smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C[C@@H](c1cc2ccccc2s1)N(O)C(=O)NC(N)=O 5029 RCIYUTKLDFTMBL-ZETCQYMHSA-N 279.321 2.442 0 1 CEAF C[C@@H](O)C1(CNc2cc(Cl)nc(N)n2)CCCCC1 1645753 WOYVBNQCCOUASJ-SECBINFHSA-N 284.791 2.455 0 1 CEAF CC[C@@H](C)C1=C[C@H]2C(C(F)(F)F)=CC(=O)N[C@@H]2C=C1N 101109791 NGMUWXAXOBQUEN-VFWDIBGWSA-N 286.297 2.418 0 1 CEAF CSC(=N)c1cccc([C@@H](C)C2OCCO2)n1 26269216 JPIOAKQOZBJAKY-MRVPVSSYSA-N 252.339 2.246 0 1 CEAF Cc1cccc2c(=O)[nH]c(-c3ccc(CN)cc3)nc12 103233842 NXRCVVIFMJBFPF-UHFFFAOYSA-N 265.316 2.357 0 1 CEAF CN1[C@H]2CC[C@H]1CC(NC(=O)c1ccc3ccccn13)C2 101216528 NYJSPIPWYNNIPQ-GJZGRUSLSA-N 283.375 2.294 0 1 CEAF COc1ccc(C=CC(=O)N2CCC=CC2=O)cc1OC 2356466458 GZWWKXIXYHBDDX-UHFFFAOYSA-N 287.315 2.032 0 1 CEAF C[C@@H]1C[C@H]2Cc3nc(O)ccc3[C@H]3CN[C@@H](C1)[C@H]2C3 2356700896 KXMCGZUTJGGJIH-QXJJFIIZSA-N 258.365 2.451 0 1 CEAF C[C@H](CO)[C@]1(O)CC[C@]2(C)CCC[C@@](C)(O)[C@@H]2C1 2356862076 UWRJCJGXGBHOLO-QMIVOQANSA-N 256.386 2.087 0 1 CEAF COc1ccc2c(c1)[C@](C)(CCCN(C)C)C(=O)N2C 45202667 OZGRNKLIRVSEIF-INIZCTEOSA-N 276.380 2.271 0 1 CEAF CN1C(=O)[C@@](O)(c2cn(C)c3ccccc23)c2ccccc21 199240704 ZOWOFCMFSWFHBX-SFHVURJKSA-N 292.338 2.391 0 3 CEAF COc1ccc2oc(C(=O)C[S@@](C)=O)cc2c1 198409405 KJNKYAWEAQZSKL-QGZVFWFLSA-N 252.291 2.003 0 1 CEAF COc1ccc(NC(=O)CCc2ccccc2)c(C(N)=O)c1 96923732 MWHVYZNXRYFKFD-UHFFFAOYSA-N 298.342 2.365 0 1 CEAF O=S1(=O)C[C@H]2c3ccccc3CN2CN1C1CCCC1 96020171 MKPYULCGMRKFAQ-HNNXBMFYSA-N 292.404 2.089 0 3 CEAF C[C@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C1CC1 95584770 MGBQLTSHRNLWDQ-QMMMGPOBSA-N 270.336 2.364 0 1 CEAF CN(C)c1nc(=NCc2cccs2)ss1 254048113 VNHQMMKCMKFVIK-UHFFFAOYSA-N 257.409 2.433 0 3 CEAF C=C(NC(C)=O)c1nc2c(Cl)cnc(Cl)c2[nH]1 587204671 ZMPINEGJLVVDBB-UHFFFAOYSA-N 271.107 2.372 0 1 CEAF O=C(O)[C@@H]1NC[C@@H]2CCc3nc4cccc5c4c(c3[C@@H]21)CC5 587212578 SYGHIYBAPVPUCA-UDTVLSCZSA-N 294.354 2.036 0 1 CEAF COc1cc2c3c(c1)O[C@@]1(C[C@@H]4CC[C@H](C1)N4C)[C@@H](C2)C3=O 587443850 MEENIUVLCLAAEM-WKZPIUISSA-N 299.370 2.438 0 1 CEAF Nc1cc2nc(-c3ccc(F)c(N)c3)[nH]c2cc1N 587139514 MVVHDMNEEWCHFQ-UHFFFAOYSA-N 257.272 2.116 0 1 CEAF O=C(c1cn[nH]c1)n1nc2cc1Oc1ccc(F)cc1-2 587876702 WHDSPKWUHIOGFI-UHFFFAOYSA-N 270.223 2.207 0 1 CEAF C[C@H](Sc1ncccn1)c1nc2ccc(C(=N)N)cc2[nH]1 586962577 SCLOTQWDVXUGEA-QMMMGPOBSA-N 298.375 2.490 0 1 CEAF COc1ccc2nc(C[S@@](=O)CC3CC3)[nH]c2c1 586958513 HSQSCPBONBFFRA-SFHVURJKSA-N 264.350 2.230 0 1 CEAF N=c1cc2c(-c3cccc(C(N)=S)c3)c[nH]c2c[nH]1 1857549937 WKZOJNOLERGVKJ-UHFFFAOYSA-N 268.345 2.277 0 1 CEAF Nc1ccc(Cl)cc1C1=NN(C(=O)C2CC2)CC1 13584765 SPTNYFXXRNEJHY-UHFFFAOYSA-N 263.728 2.269 0 1 CEAF CC(=O)Nc1cc(Br)c2c(c1)OCCO2 4008874 JGSWWUYJMBYZHL-UHFFFAOYSA-N 272.098 2.179 0 1 CEAF Cc1cccc(C)c1CN1CCn2cc(O)c(=O)cc2C1 1857561687 GWTMJCHZXCUDBM-UHFFFAOYSA-N 284.359 2.187 0 1 CEAF NC(=O)C[C@]12N[C@@](Cl)(Cc3ccccc31)c1ccccc12 100649224 BLBYLZAXZITXRG-IRXDYDNUSA-N 298.773 2.357 0 1 CEAF CC(=O)OC[C@H]1[C@@H]2CC3=C(C)C(=O)O[C@@H]3C[C@@]2(C)[C@H]2C[C@H]21 2356607514 KMLXDZVWXKXHQO-CXKHLATESA-N 290.359 2.474 0 1 CEAF COC1=C2C(=O)OC[C@@H]2[C@]2(C)CCCC(C)(C)[C@H]2[C@H]1O 2356608769 HNMFXTFSDXGPBX-CSMFUSHTSA-N 280.364 2.267 0 1 CEAF CC(C)(O)C1=CC[C@](C)(O)[C@@H]2CC[C@](C)(O)[C@H]2C1 2356737087 SEBVZSBGRGYWSJ-DHMWGJHJSA-N 254.370 2.006 0 1 CEAF CC(C)C[C@@H](N)[P@@](=O)(O)[C@H](N)Cc1ccccc1 84638502 MCPYORNYPDDURT-STQMWFEESA-N 270.313 2.115 0 1 CEAF CCOC(=O)[C@@H]1Nc2ccccc2N(C)n2cccc21 96908752 LMBGWWFEDJCRGK-CQSZACIVSA-N 271.320 2.417 0 1 CEAF Fc1cccc(CCN[C@@]23O[C@H]4[C@@H]5[C@H]6C[C@@H]([C@@H]7[C@@H]6[C@@H]4[C@@H]72)[C@H]53)c1 253677713 CWYDYWFZPBTTIM-DQCTZFCJSA-N 297.373 2.441 0 1 CEAF CCOC(=O)Cc1ccc2nc(-c3cncc(N)c3)[nH]c2c1 587254400 OVCQXWONEBPBPK-UHFFFAOYSA-N 296.330 2.313 0 1 CEAF C[C@H](CCc1nc2cc3c(cc2[nH]1)OCCO3)CC(=O)O 587963164 PEGWVXFXKBFMNJ-SECBINFHSA-N 290.319 2.378 0 1 CEAF CC(C)[C@@](C)(O)c1nc2ccc([C@H](N)N=O)cc2[nH]1 586885165 AGRSSJTXTBFBCI-DGCLKSJQSA-N 262.313 2.150 0 1 CEAF C[C@@H](F)[C@H](N)c1nc2cc(C(F)(F)F)cnc2[nH]1 587126254 WARSDDBCULIRTO-FBCQKBJTSA-N 262.210 2.335 0 1 CEAF CN[C@@H](c1cccnc1)c1nc2ccc(Cl)nc2[nH]1 587220397 BEMLEQLKUGWIMU-NSHDSACASA-N 273.727 2.315 0 1 CEAF CSc1ccccc1-c1cc(=O)c(O)c(C(=O)O)[nH]1 1857599640 AZEGPEPFGDTWGW-UHFFFAOYSA-N 277.301 2.168 0 1 CEAF CC(C)(C)n1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1 13672027 RWMLPEOKXLBPHX-UHFFFAOYSA-N 297.322 2.071 0 1 CEAF COc1ccccc1C[C@]1(C)SC(=O)[C@H](C)C1=O 169719266 KRLPCVKPHNHATA-OTYXRUKQSA-N 264.346 2.475 0 1 CEAF Cc1cccc2c1nc1n2C[C@@]2(CN3CCC2CC3)O1 1857647979 KLPFEVIZEQDHLF-MRXNPFEDSA-N 269.348 2.202 0 1 CEAF CO[C@@H]1c2cc(O)ccc2N(C)[C@@H]2OC(C)(C)[C@H](O)C[C@H]12 2356371104 GOTIYWLXYTZWIH-NMFUWQPSSA-N 293.363 2.032 0 1 CEAF COc1c(C)c2c(c3c1C(=O)O[C@H]3OC)COC(C)(C)O2 2356444496 XPZSMHBOTRYGIS-CQSZACIVSA-N 294.303 2.464 0 1 CEAF C[C@@H]1CC[C@@]2(O)O[C@@]13CC(C)(C)CC3=C[C@]2(C)O 2356561376 AUNJGIKBSYUPCN-SDJAHQOYSA-N 252.354 2.371 0 1 CEAF CC(C=CC[C@]1(O)C=C(C)[C@@H](O)C[C@@H]1C)=CC(=O)O 2356720874 MCONZHNXUHLJGZ-YDHLFZDLSA-N 266.337 2.042 0 1 CEAF COC[C@@H](C)NCc1coc(-c2ccc(OC)cc2)n1 72185607 FLBYTWHKDSKMQM-LLVKDONJSA-N 276.336 2.475 0 1 CEAF CN(C)c1ccc([C@H](O)Cn2nnc3ccccc32)cc1 34821678 NUSWVZRFMFNTTJ-MRXNPFEDSA-N 282.347 2.231 0 1 CEAF CC[C@H](C)[C@H](N)C(=O)N1Cc2ccc(F)cc2C1 40892262 MMZVCOZOFNZWBM-ZANVPECISA-N 250.317 2.041 0 1 CEAF COC(=O)[C@@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1cccnc1 261178382 VLOHMAQWBNIHQH-SNWIBFOOSA-N 284.359 2.121 0 1 CEAF NCCC(=O)Nc1ccc2ccc3cc[nH]c3c2n1 653901760 MTFIFSDMNHKHGZ-UHFFFAOYSA-N 254.293 2.003 0 1 CEAF NC1CC(Cc2nc3cc(-n4cccn4)c(F)cc3[nH]2)C1 587255085 DWQFQRSDPFGFPY-UHFFFAOYSA-N 285.326 2.168 0 1 CEAF N[C@@H](Cc1ccccc1Cl)c1nc2cnncc2[nH]1 587059733 VPACJXKNXZBOSO-JTQLQIEISA-N 273.727 2.249 0 1 CEAF COc1cccc(-c2nc3cccc(C(N)=O)c3[nH]2)c1O 587787130 QJHHJMUESJEVRK-UHFFFAOYSA-N 283.287 2.043 0 1 CEAF Nc1cncc(-c2nc3cc4c(cc3[nH]2)NC(=O)CC4)c1 587254610 RTPCYMSHSPHSBI-UHFFFAOYSA-N 279.303 2.092 0 1 CEAF CC(C)COC1=Cc2nc3nc(O)nc(O)c3cc2CC1 587555861 RIMSRYKTINXJPI-UHFFFAOYSA-N 287.319 2.396 0 1 CEAF Cc1cc2c(c(C)c1O)O[C@H](CCCO)CC2=O 1857610318 PEPCPXXSWRSYKW-SNVBAGLBSA-N 250.294 2.115 0 1 CEAF CCOC(=O)/C=C/c1c(O)c(OC)cc(N)c1SC 209566049 DCFOPGAGBKGJMG-AATRIKPKSA-N 283.349 2.281 0 1 CEAF CN(C)[C@H]1CC[C@]2(C)C[C@@]1(CO)Cc1ccc(O)cc12 13755903 DYPNTTBEDJXBAY-GVDBMIGSSA-N 275.392 2.299 0 1 CEAF COC(=O)/C=C\c1ccc(O)c(C/C=C(\C)CO)c1 14455196 OYJOYSKCSSWMJZ-MJYGYMJXSA-N 262.305 2.060 0 1 CEAF Oc1c2c(nc3nc(CCc4ccccc4)nn13)CCC2 18033205 XUUSBFBODCQSGY-UHFFFAOYSA-N 280.331 2.104 0 1 CEAF COC(=O)[C@]1(C(C)C)OC(=O)C(=Cc2ccccc2)O1 2356404774 WOLRXTMBZKSHDQ-HNNXBMFYSA-N 276.288 2.126 0 1 CEAF CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@@]1(C)CN 29047095 CQJCAOGPWRQORA-HOTGVXAUSA-N 260.381 2.162 0 1 CEAF O=C(O)CCCCCCCNC(=O)Cc1ccccc1O 39174361 GUWCOUIFXPTYLD-UHFFFAOYSA-N 293.363 2.476 0 1 CEAF O=C(N1CC[C@H](c2cn[nH]c2)C1)N1CCOc2ccccc21 71316370 PFUIYTXLVAZENF-LBPRGKRZSA-N 298.346 2.218 0 1 CEAF Fc1cccc(CCN[C@@]23O[C@@H]4[C@H]5[C@@H]2[C@H]2C[C@@H]5[C@@H]5[C@@H]2[C@@H]3[C@H]45)c1 195259653 CWYDYWFZPBTTIM-STACCDCKSA-N 297.373 2.441 0 1 CEAF NC1=N[C@@H](CCc2cc(F)cc(C(F)(F)F)c2)CO1 149272307 KYJYUXJWYSDYGZ-JTQLQIEISA-N 276.233 2.491 0 1 CEAF Cc1cc(N)nc(COc2cccc(OCCCN)c2)c1 95921106 USONDHXIUNXLQT-UHFFFAOYSA-N 287.363 2.279 0 1 CEAF in-vitro C1[C@H]2[C@H]3[C@@H]4[C@@H]1[C@@H]1C[C@H]4[C@H]3[C@@H](NCC34C5C6C7C5C3C7C64)[C@H]12 261084852 CHZUEGVOEFMIJH-VVSDDGMDSA-N 277.411 2.090 0 1 CEAF COc1cccc(C)c1-c1nc2cnnc(O)c2[nH]1 587786214 IZJTZXOVALWTQE-UHFFFAOYSA-N 256.265 2.043 0 1 CEAF c1ncc2nc(C[C@@H]3OCCc4ccsc43)[nH]c2n1 587036050 ZDEMLVJCPSOGEN-JTQLQIEISA-N 272.333 2.271 0 1 CEAF CCOC(=O)[C@@]1(C2CC2)CC(=O)c2cc(C)cc(N)c2O1 587399730 LOUZJDJXRKVFDB-INIZCTEOSA-N 289.331 2.254 0 1 CEAF CCCc1c(O)ccc2c1O[C@@H](C(=O)OCC)CC2=O 587479360 IDLPFSOVGPRKOZ-CYBMUJFWSA-N 278.304 2.242 0 1 CEAF COc1cc(C)c(O)n1-c1n[nH]c(-c2ccccc2F)n1 587946728 WBYHJXZZAJQJTN-UHFFFAOYSA-N 288.282 2.424 0 1 CEAF CO[C@H](C)COC1CCC(c2nc3cnncc3[nH]2)CC1 587952554 TUQZAFORDAZMGR-VOMCLLRMSA-N 290.367 2.431 0 1 CEAF CC(=O)C[C@]1(C2CC2)NCCc2c1c(C(C)C)nn2C 962917256 LXLNZMMAFOBXBJ-MRXNPFEDSA-N 275.396 2.274 0 1 CEAF CO[C@@H]1C[C@H]([C@@H]2NCCc3ccc(F)c(C)c32)[C@@H](OC)O1 962144667 LPUSMDBGSKUSNS-XTBFLFJDSA-N 295.354 2.302 0 1 CEAF COc1ccccc1CCc1cccc(NC(N)=O)n1 1772655121 HMYNLGJLDUENAQ-UHFFFAOYSA-N 271.320 2.366 0 1 CEAF CCOCCCNC(=O)c1cc(C)nn1-c1ccccc1 5058669 MAQJFSNRDVDJRR-UHFFFAOYSA-N 287.363 2.337 0 3 CEAF CCSCc1nsnc1O[C@H]1CN2CCC1CC2 13777582 LCBJFWRCLSYXCK-NSHDSACASA-N 285.438 2.264 0 1 CEAF Cn1c(=O)c2c(c3ccccc31)OC(C)(C)C[C@H]2O 15216803 ZMYYWMWQGRTPGO-LLVKDONJSA-N 259.305 2.133 0 1 CEAF COc1c(/C=C/C(C)(C)O)c(=O)n(C)c2ccccc12 15261874 IERUWYXIPVVHDK-MDZDMXLPSA-N 273.332 2.331 0 1 CEAF CNc1nc(N(C)C)c2ncn(Cc3ccc(C)cc3)c2n1 3647023 CKLHKYCJGXMEDJ-UHFFFAOYSA-N 296.378 2.291 0 1 CEAF CCCCCCC1=NOC[C@@]1(C)C(=O)N[C@@H](C)CN(C)C 4213263 RFHNNONCWJRCBW-XJKSGUPXSA-N 297.443 2.416 0 1 CEAF NC[C@@H]1C[C@@]1(C(=O)N1CCc2ccccc21)c1ccccc1 29047221 GAARSROYUMPZLY-QFBILLFUSA-N 292.382 2.492 0 1 CEAF C[C@H]1CSC(=O)[C@H]2N(C1=O)C(C)(C)SC2(C)C 27886733 XAOYXMFOFWTGGV-JGVFFNPUSA-N 273.423 2.355 0 1 CEAF CCc1ccc(O[C@@H](C)[C@@H](O)CNC(C)C)cc1 28227918 IPSUFEVDTFTCNZ-WFASDCNBSA-N 251.370 2.375 0 1 CEAF CC1=C[C@@]23O[C@@H]4CC[C@](C)([C@@]4(CO)O2)[C@]3(C)CC1 2356639492 SFDJEINPFSNJBN-CAEXGNQWSA-N 250.338 2.389 0 1 CEAF CC[C@]1(C)[C@H](O)C[C@]2(O)C[C@]3(O)CC(C)(C)C[C@@H]3[C@]21C 2356767948 IXVKWSDPCDANJZ-HZMAYWFUSA-N 282.424 2.476 0 1 CEAF CN1CCC2=C(N)c3cc(Br)ccc3N[C]21 2356825188 YYSHNYZQNURDMG-UHFFFAOYSA-N 279.161 2.369 0 1 CEAF Cc1cc(CO)c(O)c(-c2cc(C)cc(CO)c2O)c1 35270801 HFZBSXANKNBBFO-UHFFFAOYSA-N 274.316 2.366 0 1 CEAF Cc1nc(N2CCC(O)CC2)c2c(n1)[nH]c1ccc(O)cc12 221387739 TYJDVIOXBGKNFI-UHFFFAOYSA-N 298.346 2.086 0 1 CEAF O=C(CCCCCc1ccccc1)N[C@H]1CCOC1=O 40913522 LAFPUTFLRIMXEA-AWEZNQCLSA-N 275.348 2.221 0 1 CEAF CC1=C2[C@H](C[C@H]3CCC[C@H](C)[C@@]3(C)[C@H]2O)OC1=O 238781492 YDCNBSJHGGIZNP-NOWRLKFISA-N 250.338 2.435 0 1 CEAF CNC(=O)OCC[C@H](CC[C@H](O)c1ccccc1)N(C)C 473083491 BUPRKMYOOYIBQI-GJZGRUSLSA-N 294.395 2.177 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CN(C3CC3)C[C@H]1C)O2 587395953 PLYOSNOSLOTBGW-DIFFPNOSSA-N 286.375 2.395 0 1 CEAF Cc1cccc(OCc2nc3c(N)ncnc3[nH]2)c1C 587563489 FYPNPUSVSWJKFD-UHFFFAOYSA-N 269.308 2.131 0 1 CEAF COc1nccc2nc([C@@H]3COc4ccccc4O3)[nH]c12 586917849 HFAMGAMHUUYLCO-LBPRGKRZSA-N 283.287 2.479 0 1 CEAF CN[C@H](c1cccnc1)c1nc2cc(OC)c(OC)cc2[nH]1 587225342 VUMZUWJMKOFRSZ-OAHLLOKOSA-N 298.346 2.284 0 1 CEAF CNC(=O)[C@@H]1C[C@@H]1c1nc2cccc(Br)c2[nH]1 587234544 GUTNKHVKWKTKHH-NKWVEPMBSA-N 294.152 2.175 0 1 CEAF CCOC(=O)c1c(C)oc2c1C1=N[C@@H](CC)CN1C=N2 13362618 XFWPHKHOZCFGJA-VIFPVBQESA-N 275.308 2.279 0 1 CEAF O=C(OC[C@@H]1CCN2CCC[C@@H]12)c1n[nH]c2ccccc12 13681122 DJPQWKJCTULKTC-FZMZJTMJSA-N 285.347 2.204 0 1 CEAF CC(C)(C)[C@@H]1N=C(N)N=C(N)N1c1ccc(Cl)cc1 13809214 PJAVPNAGSFRRMC-SNVBAGLBSA-N 279.775 2.162 0 1 CEAF CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC[C@@H](O)CN1CCOCC1 19228767 VWOCGUKYAHXHNT-QZWWFDLISA-N 299.455 2.157 0 1 CEAF Cc1oc(=O)c(C2=Nc3ccccc3[C@@]2(C)O)c(O)c1C 2356325198 WIPWOOYRIHPWJH-MRXNPFEDSA-N 285.299 2.304 0 1 CEAF COC[C@@]1(O)[C@@]2(C)C[C@H]3C=C[C@H]4CC[C@@H](O)[C@]41[C@H]3C2(C)C 2356357435 RANKACWCUPIJMQ-PYHWDSJMSA-N 292.419 2.373 0 1 CEAF CCN(CC)C(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1 26026175 MJQSTMCCNSDWJA-UHFFFAOYSA-N 290.323 2.223 0 1 CEAF COc1ccnc(-c2nc3cc(OC=O)ccc3[nH]2)c1 113175401 JSZABKIEWCOOEF-UHFFFAOYSA-N 269.260 2.169 0 1 CEAF CCN(CC)C(=O)[C@@]1(c2ccccc2)[C@H](CN)C1(C)C 29047084 NGJYHUYANNRTCI-RHSMWYFYSA-N 274.408 2.408 0 1 CEAF CCOC(=O)[C@]1(C)CCCN1C(=O)c1ccc(Cl)nc1 61926221 APQOEYTWNJGQHX-AWEZNQCLSA-N 296.754 2.293 0 3 CEAF C[C@@]12CCCCN1CCC[C@@H]2CN1C(=O)CCCC1=O 2356629588 KFFPFWKRHLXMIQ-CJNGLKHVSA-N 278.396 2.180 0 1 CEAF CC(=O)CC[C@H](C=C[C@@]1(CO)CCC(=O)O1)C(C)C 2356731897 KIKKXDGMUYGHQT-HIFRSBDPSA-N 268.353 2.252 0 1 CEAF CCCCOC(=O)CCc1cc(OC)c(O)cc1O 238737063 YLXXHCQRIGITRQ-UHFFFAOYSA-N 268.309 2.382 0 1 CEAF CNC(=O)OCC[C@H](CCc1ccccc1)N(C)C 473086105 GZKKEWGBUYVYBW-AWEZNQCLSA-N 264.369 2.296 0 1 CEAF CC[C@H](COC(C)=O)NC(=O)/C=C/c1ccccc1 653790202 OYFUZFMCDYVKNV-ATWMFIQVSA-N 261.321 2.158 0 1 CEAF COc1nccc2nc([C@@H](C)n3cc(Cl)cn3)[nH]c12 587082908 YNUUYHOXDOOMQD-SSDOTTSWSA-N 277.715 2.426 0 1 CEAF Cc1c(F)ccc2nc(-c3nn(C)c(O)c3F)[nH]c12 587155947 OXPYSHOIIGEGPD-UHFFFAOYSA-N 264.235 2.256 0 1 CEAF O=C1CSC[C@@H](c2nc3cc(Cl)c(F)cc3[nH]2)N1 587044386 VEGUIUAVPRLUMX-VIFPVBQESA-N 285.731 2.260 0 1 CEAF [O-][n+]1ccccc1SCc1nc2cc3cn[nH]c3cc2[nH]1 586968950 KLYRHMMFXRWGDM-UHFFFAOYSA-N 297.343 2.365 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1nc(C)cn1C)O2 587390860 ONCGCBUZQAKITQ-CYBMUJFWSA-N 271.320 2.326 0 1 CEAF COc1cc(OC)c2[nH]c([C@@H](O)C3CCOCC3)nc2c1 586913801 OZEGSZUIDOOEET-AWEZNQCLSA-N 292.335 2.040 0 1 CEAF c1cc2[nH]c(Cc3csc4nccn34)nc2cn1 587041240 XLZAOTDZXXLOJK-UHFFFAOYSA-N 255.306 2.258 0 1 CEAF COc1cncc(N)c1-c1nc2cc3[nH]ncc3cc2[nH]1 587254938 ZALVCBGWDXRLCE-UHFFFAOYSA-N 280.291 2.092 0 1 CEAF C[C@H](F)[C@@H](N)c1nc2cc(C(F)(F)F)cnc2[nH]1 587126257 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289.188 2.251 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@H]1CCCNC1)O2 587401923 TVNFTYORMMKYPC-MEDUHNTESA-N 274.364 2.301 0 1 CEAF N[C@H](Cc1c[nH]c2ccc(F)cc12)c1nc2ncc[nH]c-2n1 587174557 KTXYFCNAPLVHBC-LLVKDONJSA-N 296.309 2.167 0 1 CEAF C[C@@]1(c2nc3cnncc3[nH]2)Cc2ccc(F)cc2C(=O)O1 587173909 KVTLEHNXWQOGLI-HNNXBMFYSA-N 298.277 2.120 0 1 CEAF Oc1nc(O)c2nc([C@H]3C[C@]34CCc3ccccc34)[nH]c2n1 586888550 KSAADQHNBYPXFS-HWPZZCPQSA-N 294.314 2.136 0 1 CEAF CCc1ccccc1NC(=O)c1nc2nccc(N)c2[nH]1 587240586 GBXLAZXAEDADIT-UHFFFAOYSA-N 281.319 2.355 0 1 CEAF COC(=O)c1ccc2nc(C3CC4(COC4)C3)[nH]c2c1 586915009 FIWZTZQFPJVDIG-UHFFFAOYSA-N 272.304 2.244 0 1 CEAF Cc1cc2nc(/C=C\S(C)(=O)=O)[nH]c2cc1F 586925320 GPQINEMIEXVOGJ-ARJAWSKDSA-N 254.286 2.026 0 1 CEAF COc1ccc(OC)c(-c2nc3cncnc3[nH]2)c1OC 587926031 GJMHKMGCGPMANL-UHFFFAOYSA-N 286.291 2.046 0 1 CEAF Cc1ccc(NC(=O)c2sc(N)c(C(N)=O)c2C)cc1 1857596040 NZAXLYFKQCVQGX-UHFFFAOYSA-N 289.360 2.298 0 1 CEAF O=C(c1cccc(Cl)c1)N1CCC=CS1(=O)=O 1772582323 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O[C@@]12[C@@H]3[C@H]4C[C@@H]5[C@@H]3[C@H]([C@@H]3[C@H]5[C@@H]4[C@H]31)N2CCCc1ccccc1 261102264 GOYQRMVWIWPDFU-HXMKDPELSA-N 293.410 2.380 0 1 CEAF COc1cc2c3c(c1)O[C@]1(C[C@H]4OCCC[C@@H]41)[C@@H](C2)C3=O 587450787 GLAKLBCJOAFMAL-DIGLBZAJSA-N 286.327 2.380 0 1 CEAF Cc1c(-c2nc3ncncc3[nH]2)oc2c1[C@H](O)CCC2 586904332 RZNKSMZRVGDVNB-SECBINFHSA-N 270.292 2.291 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)CCC1(CCCC1)C3 587561974 MZEHSPHRBNVYKL-UHFFFAOYSA-N 271.320 2.485 0 1 CEAF N[C@@H](N=O)c1ccc2nc([C@H](O)c3cccc(O)c3)[nH]c2c1 586891032 MMOYIHBCUJVEED-KGLIPLIRSA-N 298.302 2.074 0 1 CEAF CC(C)c1nn(C)c2c1[C@](C)(c1ccccn1)NCC2 962915949 IITYEYCPBLKPNO-INIZCTEOSA-N 270.380 2.348 0 1 CEAF C[C@@H](c1ccccc1)c1cc2c(nn1)CCNCC2 1857539799 YPKBSOBJHHNKTF-LBPRGKRZSA-N 253.349 2.317 0 1 CEAF O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1Nc1ccccc1F)[C@@H]1C[C@@H]31 1772656520 GPHIPNVAQSXQAS-XQLQCCRHSA-N 298.317 2.206 0 1 CEAF C[C@H](O)CC[C@@H]1Cc2cc(O)cc(O)c2C(C)(C)O1 13460672 GJKRXKRIZWXPJJ-JOYOIKCWSA-N 266.337 2.435 0 1 CEAF Nc1cc(CSc2ccccc2)c2nc(N)[nH]c(=O)c2c1 13493863 BFQQUBLIUNMFTG-UHFFFAOYSA-N 298.371 2.380 0 1 CEAF O[C@]12[C@H]3[C@H]4[C@@H]5C[C@@H]6[C@H]4[C@@H]3[C@@H]([C@H]6[C@H]51)N2Cc1ccc(F)cc1 169296057 ZNCNRWUMNFNHSO-LSTFAGSVSA-N 283.346 2.086 0 1 CEAF CC[C@H](CO)Nc1nc(-c2ccncc2)nc2cnccc12 1857561405 PIYAEDUBKKRBBX-GFCCVEGCSA-N 295.346 2.270 0 1 CEAF N#CN1CC[C@H](CC(=O)Nc2cc(C(F)(F)F)ccn2)C1 1857583516 MQJOXKBWAMDITG-SECBINFHSA-N 298.268 2.232 0 1 CEAF CCc1cc(C(=O)Nc2nnn[nH]2)nc(-c2ccccc2)c1 29319092 UJXUQIJXCAPVSB-UHFFFAOYSA-N 294.318 2.076 0 1 CEAF COCN1CCN=c2c1c1c3c(c4ccccc4n23)CCC1 1655162 UKRVTRALNUIWPH-UHFFFAOYSA-N 293.370 2.344 0 1 CEAF COc1cc(Nc2cccc[n+]2C)cc(OC)c1OC 3387467 UGJFWROUWCDJRC-UHFFFAOYSA-O 275.328 2.281 0 3 CEAF O[C@@H](CN1CCCCC1)C1=COc2ccccc2O1 28087675 CHICMXIHPHUJHH-LBPRGKRZSA-N 261.321 2.146 0 1 CEAF COC(=O)[C@@H]1[C@@H](c2ccc(O)cc2)C[C@H]2CC[C@@H]1N2C 56727972 DBKSJEOGUWQRMX-REBRKWNGSA-N 275.348 2.132 0 1 CEAF COc1ccc2c3ccnc4c3n(c2c1)C(=O)[C@@H](CO)C4 2356565217 SCHOYWGAHIPCLR-SECBINFHSA-N 282.299 2.003 0 1 CEAF CO[C@]1(C(=O)O)[C@H](C(=O)O)[C@]12CC[C@@H]1CCCC[C@H]1C2 2356620490 URFSBOKPZYYYPQ-LNNJMGJISA-N 282.336 2.147 0 1 CEAF CC1(C)[C@H](O)CC[C@]2(C)[C@@H]3C(=O)OC[C@H]3CC[C@@H]12 2356728967 YTPPVTGAFMNBMU-TVEHIPJCSA-N 252.354 2.373 0 1 CEAF O=C(O)c1ccc(-c2cccc(C(=O)O)c2C(=O)O)cc1 36458279 AVCAXBWAGWKQRY-UHFFFAOYSA-N 286.239 2.448 0 1 CEAF Cc1ccccc1-c1nc(C(=O)N2CCCNCC2)co1 82074873 LENDWYHGSAMVDL-UHFFFAOYSA-N 285.347 2.086 0 1 CEAF CC(C)(O)[C@@H]1CC[C@@]2(C)C[C@@H](O)C[C@@](C)(O)[C@H]2C1 238743443 QRVJFHKYVKNIIK-RKEKIRQTSA-N 256.386 2.086 0 1 CEAF CCCc1cc2c([nH]c(=O)n2Cc2ccccc2)c(N)n1 141223012 GCCGOVMEHZVQQV-UHFFFAOYSA-N 282.347 2.308 0 1 CEAF C[C@@H](C(=O)NCCC1CCCCCCC1)N1CCNCC1 96271336 KKYFTGDNDJXLLY-HNNXBMFYSA-N 295.471 2.147 0 1 CEAF CC[C@@H]1OCCC[C@@H]1c1nc2cccc(C(N)=O)c2[nH]1 586912408 OMNDCLLZBVDXBE-CABZTGNLSA-N 273.336 2.334 0 1 CEAF Cc1cnc(Cl)c2[nH]c(Cc3cccnc3N)nc12 587253815 LMCQSOMPRGATIM-UHFFFAOYSA-N 273.727 2.488 0 1 CEAF Cc1ccccc1[C@@H]1Cc2nc3nc(O)nc(O)c3cc21 587562240 SXUZNGOPHPFJBK-JTQLQIEISA-N 279.299 2.432 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C(=O)O)(C(C)C)O2 587409827 WUVZQLWNABQSIN-AWEZNQCLSA-N 263.293 2.022 0 1 CEAF COc1ccccc1[C@H]1C(=O)Oc2cc(O)ccc2C1=O 957820253 TZDCBHPRNFTRCF-CQSZACIVSA-N 284.267 2.286 0 1 CEAF O=c1c2c(nc3cc(-c4ccccc4)[nH]n13)CCS2 103898266 VRBCYNKFETWMQV-UHFFFAOYSA-N 269.329 2.338 0 3 CEAF CC(C)(C)OC(=O)N1C[C@@H]2Cc3[nH]c(=O)ccc3[C@@H](C2)C1 8584484 CPBZFJDFGZCRBW-QWRGUYRKSA-N 290.363 2.272 0 1 CEAF O=S(=O)(CC(F)(F)F)c1nc2cc(F)ccc2[nH]1 27845736 KIGYWZKETPBEOF-UHFFFAOYSA-N 282.218 2.038 0 1 CEAF CCN1C(=O)OC[C@@H]1Cc1cn(Cc2ccccc2)cn1 28760077 HAXLQPPJFIEWRR-HNNXBMFYSA-N 285.347 2.315 0 1 CEAF CCOC(=O)c1cnc2ccnn2c1SCC 26489252 IHBHJUMOXQAXBH-UHFFFAOYSA-N 251.311 2.018 0 1 CEAF Cc1ccccc1[C@@H](C)S(=O)(=O)c1cccc[n+]1[O-] 27527048 NEGVALMLWIXYMU-GFCCVEGCSA-N 277.345 2.163 0 1 CEAF CC(C=C[C@]1(O)[C@@H](C)C[C@H](O)CC1(C)C)=CC(=O)O 2356554448 XABKJZWWYZHMSK-HUBLWGQQSA-N 268.353 2.122 0 1 CEAF CCCC(=O)Nc1c2sscc-2n(C)c1=O 3596093 QIJIZYBAHPRLHJ-UHFFFAOYSA-N 256.352 2.352 0 1 CEAF biogenic CC[C@H](C)NC(=O)c1nc(-c2ccccc2)cnc1N 34187111 IVCOXXBTSGNFEM-JTQLQIEISA-N 270.336 2.254 0 1 CEAF CCCCn1sc(=O)n(Cc2ccc(F)cc2)c1=O 84711553 VHXBVJMLANNYMC-UHFFFAOYSA-N 282.340 2.059 0 1 CEAF CC(=O)Nc1nc2ccc(-c3cnc(N)nc3)cc2s1 96283499 QMXXNFATNSQFMB-UHFFFAOYSA-N 285.332 2.294 0 1 CEAF C[C@]12OC[C@](C)(O1)[C@@H]1CC[C@]3(C)CC[C@@H](O)[C@@]23C1 257473766 LKEZYVLTHMLNIH-PMXAPFLYSA-N 252.354 2.469 0 1 CEAF endogenous,in-man Cc1cnc(N2CCC[C@H]2C)nc1N[C@H]1CCSC1=O 299881858 OTPJWKFFSYZJSO-MNOVXSKESA-N 292.408 2.218 0 1 CEAF COc1nccc2nc([C@@H](N)c3ccc(F)cc3F)[nH]c12 587149427 GHVXDOTUQUVQHC-NSHDSACASA-N 290.273 2.293 0 1 CEAF C[C@H](Sc1nc(N)cc(O)n1)c1nc2ccccc2[nH]1 586963167 XVQCGMWXRXWMFF-ZETCQYMHSA-N 287.348 2.494 0 1 CEAF Cc1c(NC(N)=O)cccc1-c1nc2c(N)ccnc2[nH]1 587238585 DHXVUPSUZBFKNF-UHFFFAOYSA-N 282.307 2.006 0 1 CEAF O=C(O)CCc1c(C(=O)O)nc2cccc3c2c1CC3 587215708 SKVMNOVRUPMJNW-UHFFFAOYSA-N 271.272 2.049 0 1 CEAF N#CN1CC[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)C1 1857570218 ZELZGDOPWZDLEU-NSHDSACASA-N 298.268 2.382 0 1 CEAF CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1[C@H](C)N 13760488 JZWQQSJMOZMVFS-BJJXKVORSA-N 260.381 2.160 0 1 CEAF Cc1cc(N2CCOCC2)c2c(N)ccc(C)c2n1 183363 ROURWUQWONUHPW-UHFFFAOYSA-N 257.337 2.270 0 1 CEAF CC1(C)CC[C@@H]2O[C@]13[C@H](O)C[C@@](C)(O)CC[C@]23C 103293432 ZJJAQNUOYULQTH-ZVJHWVFESA-N 254.370 2.246 0 1 CEAF O=C(O)[C@H]1[C@@H]2C=C[C@H](C2)[C@@H]1C(=O)NCCCc1ccccc1 101900626 IKFYJFIRVYEOFG-WCVJEAGWSA-N 299.370 2.258 0 1 CEAF COc1c(OC)c(O)c2c(=O)cc(C)oc2c1Cl 66074049 YYYKMCPSKNHGLP-UHFFFAOYSA-N 270.668 2.478 0 1 CEAF C[C@H]1[C@@H]2C(=O)CC[C@@]3(C=CC[C@H](C)[C@]23C)O[C@H]1O 2356634464 FWWRXBATPXVGGD-OFYYXFKCSA-N 250.338 2.291 0 1 CEAF C[C@@H]1CCCC=CCC[C@@H](O)CC[C@@H](O)C=CC(=O)O1 2356701090 UAWWEDXWNRUZCZ-RBSFLKMASA-N 282.380 2.497 0 1 CEAF CC(=O)O[C@@H]1CC=C2[C@H](O)CC[C@H](C)[C@]2(C)[C@H]1C(C)=O 2356802341 SCQSPUZVVMSPML-FITDYDNJSA-N 280.364 2.251 0 1 CEAF CN(C)C(=O)Oc1cccc([C@H](O)CNC(C)(C)C)c1 144864297 UFIFVGYQSOMULZ-CYBMUJFWSA-N 280.368 2.169 0 1 CEAF COC(=O)c1nc(C(C)C)n(-c2ccc(F)cc2)n1 72181473 VORJUCKFACOARO-UHFFFAOYSA-N 263.272 2.316 0 1 CEAF CCOC(=O)/C=C\n1nnc(-c2ccc(Cl)cc2)n1 45496973 GIQOOHCTIKXQDS-FPLPWBNLSA-N 278.699 2.027 0 1 CEAF O=[N+]([O-])c1cc(-c2n[nH]c(=S)o2)cc([N+](=O)[O-])c1 196311554 BDRWCUOBVIQIRD-UHFFFAOYSA-N 268.210 2.216 0 1 CEAF C[C@@]12CCC[C@@]3(C)C(=O)O[C@@H](C[C@@]4(C)OC(=O)C[C@H]14)[C@H]23 140549598 DJAOAMDRXOFIBC-XACRPEKWSA-N 278.348 2.450 0 1 CEAF C[C@]1(c2ccc(C(F)(F)F)cc2F)COC(N)=N1 149032968 BPSDQUCJTVIYHF-SNVBAGLBSA-N 262.206 2.405 0 1 CEAF CCOC(=O)[C@@H]1Nc2ccccc2Nn2cccc21 96908750 TZZZBTWTMFWCPS-CYBMUJFWSA-N 257.293 2.393 0 1 CEAF Cc1nc(C)c(Cc2nc3ccnc(O)c3[nH]2)s1 587011474 KJRFGIJBSSOKBW-UHFFFAOYSA-N 260.322 2.328 0 1 CEAF CCOc1ccc(-c2ccc3c(O)nc(O)nc3n2)c(O)c1 587559908 OVELXGUVTPSODW-UHFFFAOYSA-N 299.286 2.207 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(C1(C)COCOC1)O2 587410294 WSCIKQOCLQUXRU-INIZCTEOSA-N 291.347 2.312 0 1 CEAF Fc1ccc(-c2nc3ncncc3[nH]2)nc1Br 587154553 AODVGSPGZILHKA-UHFFFAOYSA-N 294.087 2.317 0 1 CEAF Oc1c(-c2nc3c(O)ncnc3[nH]2)ccc2c1CCCC2 586897695 ICBSMCHAMLNPCA-UHFFFAOYSA-N 282.303 2.310 0 1 CEAF CC1(C)O[C@@](C)(c2nc3ccccc3[nH]2)CC[C@@H]1C(N)=O 13215384 VPGICDLUPFNKAY-QLJPJBMISA-N 287.363 2.469 0 1 CEAF NC(=O)c1nc(-c2cc3ccccc3s2)oc1N 13686784 QIZVTVHSGYXTLV-UHFFFAOYSA-N 259.290 2.237 0 1 CEAF Cc1nccc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)n1 169701174 KUOPYTCKTBASGG-AWEZNQCLSA-N 297.362 2.175 0 1 CEAF NC1=N[C@@]2(c3ccc(F)cc3)COCC[C@H]2CS1 169711626 RSHQLBGFXTXOPJ-GXFFZTMASA-N 266.341 2.119 0 1 CEAF CCCn1c2ccc(OC)cc2c2c(O)oc(=O)nc21 169721487 ZZWIIGVEGDGDTQ-UHFFFAOYSA-N 274.276 2.267 0 1 CEAF NCCN1C(=O)c2ccccc2[C@@H]1c1nc2ccccc2[nH]1 205863231 KJDQKTJIAVCOLA-OAHLLOKOSA-N 292.342 2.067 0 3 CEAF c1ccc(CNc2c3c(nc4ncnn24)CCCC3)nc1 1351133 BMHHHRRRVQZUHU-UHFFFAOYSA-N 280.335 2.010 0 3 CEAF C[C@@H](O)CCCC=CC[C@@H](O)C=CC=CC(=O)O 2356430152 OEZQQSZLPKFDKK-CHWSQXEVSA-N 254.326 2.042 0 1 CEAF Nc1nc(-c2ccncc2)cc2nc(-c3ccco3)nn12 28118318 NHZYHGYDBWKPRJ-UHFFFAOYSA-N 278.275 2.029 0 1 CEAF CN(C)CC[C@H]1CN(C)C(=O)c2cc(Cl)ccc2O1 26275749 CBVASQOUUDWEFA-NSHDSACASA-N 282.771 2.125 0 1 CEAF O=C(O)CCn1c(=O)oc2ccc(C(F)(F)F)cc21 39280026 UOFLSFDYMYAREA-UHFFFAOYSA-N 275.182 2.088 0 1 CEAF Cc1ccc(-c2c(C(=O)O)[n+](=O)c3ccccc3n2O)cc1 40845122 FQDVTNLGKWUNRK-UHFFFAOYSA-O 297.290 2.467 0 1 CEAF Cn1c2c(c(=O)c3ccccc31)C(=O)n1cccc1-2 49111582 YBFDBOCHDKHFSQ-UHFFFAOYSA-N 250.257 2.009 0 1 CEAF O=c1c(-c2cc(O)cc(O)c2)coc2cc(O)cc(O)c12 49792492 XCLBJTYTTUIYQL-UHFFFAOYSA-N 286.239 2.282 0 1 CEAF O=C(c1coc(-c2cccs2)n1)N1CCC[C@@H](CO)C1 82081260 TYYSWCMAGBMLGH-SNVBAGLBSA-N 292.360 2.248 0 1 CEAF O=C(Nc1cc2ccc(N3CC[C@H](O)C3)cc2cn1)C1CC1 144311509 ONUNOOGKYPRZDG-HNNXBMFYSA-N 297.358 2.154 0 1 CEAF C[C@@H]1C[C@H](O)[C@@H]2[C@@H]1C[C@]1(O)CC[C@@]2(C)OC1(C)C 238752523 FZHQWUGUAXQAKQ-ZOMUANAPSA-N 254.370 2.102 0 1 CEAF O=C(O)CCN1CCC[C@H]1Cc1c(F)cccc1F 299862906 OACIWGFRDCHSRF-JTQLQIEISA-N 269.291 2.446 0 1 CEAF COc1cccc(CCc2nc3cc(=N)[nH]cc3[nH]2)c1 587932009 TWQLRDFQKKBAGR-UHFFFAOYSA-N 268.320 2.164 0 1 CEAF N=c1[nH]ccc2nc(C3(c4ccccc4O)CC3)[nH]c12 586896320 ANSORUZJZANCCO-UHFFFAOYSA-N 266.304 2.156 0 1 CEAF COc1ccc(-n2ncc3ccc(Cl)cc3c2=O)nc1 587652927 OSFUITWGQRTWKQ-UHFFFAOYSA-N 287.706 2.443 0 1 CEAF C[C@H](O)Cc1nc2c(Cl)c(Br)cnc2[nH]1 586889684 LHOVMNGNDUSMOV-BYPYZUCNSA-N 290.548 2.297 0 1 CEAF COC(=O)c1cc2nc([C@@H]3CCCC(=O)CC3)[nH]c2cn1 586886220 OPTAOIWPNXYJSA-SECBINFHSA-N 287.319 2.361 0 1 CEAF O=S(=O)(O)c1ccc2nc(C(F)(F)C(F)F)[nH]c2c1 587089636 WULWCNGHIMRMJT-UHFFFAOYSA-N 298.217 2.167 0 1 CEAF Nc1cc2nc(C[C@H]3CCc4occc4C3=O)[nH]c2cc1N 586906274 AMUVCLHKKYXZKN-MRVPVSSYSA-N 296.330 2.308 0 1 CEAF COc1ccc([C@@H](NC(=O)OC(C)(C)C)[C@@H](N)N=O)cc1 957671164 DJBFUNXGJFLBFD-NEPJUHHUSA-N 295.339 2.312 0 1 CEAF COC(=O)c1ccccc1[C@H]1NCCc2c(C)ccnc21 963072481 SDOBRZBWDUXARY-MRXNPFEDSA-N 282.343 2.412 0 1 CEAF NCc1cc(=O)c2cc(-c3ccccn3)ccc2o1 1857614332 ANBYCYIJABKXKL-UHFFFAOYSA-N 252.273 2.314 0 1 CEAF O=C1c2cc(O)cc(O)c2C(=O)N1Cc1ccccc1F 1772656660 OJYLFOYQHKAZEC-UHFFFAOYSA-N 287.246 2.033 0 1 CEAF Cc1cc(CO)[nH]c1/C=C1\C(=O)Nc2ccccc21 13671625 YWHFAJDYIVWMNN-GHXNOFRVSA-N 254.289 2.308 0 1 CEAF N=C(N)Nc1ccc(CC(=O)c2ccccc2)cc1 16052491 MERNPSIIBFTCAI-UHFFFAOYSA-N 253.305 2.417 0 1 CEAF in-vivo CC(C)NC(=O)c1cccn2c(=O)c3sccc3nc12 422910 DOJPJSPGEQICIY-UHFFFAOYSA-N 287.344 2.047 0 1 CEAF CCCC(=O)N1CCC[C@@]2(O)c3ccccc3N(C)[C@H]12 1857620848 RLULRJMQTLSDSR-HZPDHXFCSA-N 274.364 2.073 0 1 CEAF CCc1nc(C)c2c(=O)[nH]c3ccc(-n4ccnc4)cc3n12 4707 SUTZKFKULIABMS-UHFFFAOYSA-N 293.330 2.232 0 1 CEAF Nc1ncc([S@@](=O)c2ccc3ccccc3n2)s1 21580 UFPMUCNOJVVNMP-GOSISDBHSA-N 275.358 2.440 0 1 CEAF CN(C)C(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccoc1 4054161 LUWVBFKDVXBZQW-ZFWWWQNUSA-N 284.315 2.460 0 1 CEAF CS[C@@H]1C(=O)n2c(cc3ccccc32)C(=O)N1C 2356441149 HQMUBDUTWWNNQO-CYBMUJFWSA-N 260.318 2.056 0 1 CEAF NC1=C[C@@H](C(=O)c2ccncc2)c2nc3ccccc3nc21 102982300 OGCQPZHOIFQKIG-LLVKDONJSA-N 288.310 2.305 0 1 CEAF C[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(Br)cc1 117252390 PGRKGOCPPFTCBR-WPRPVWTQSA-N 299.168 2.320 0 1 CEAF CN1C(=O)CC[C@H](Cc2ccc(Cl)cc2)C1=O 28009754 LPQSKABMRGFSSZ-SNVBAGLBSA-N 251.713 2.278 0 1 CEAF O=C(OCc1ccccc1O)c1cc(O)ccc1O 66066506 WSWOEZCHKRZJLX-UHFFFAOYSA-N 260.245 2.160 0 1 CEAF Nc1nc(-c2ccnc(NCCc3ccccc3)c2)n[nH]1 29396267 VIFBYJAQBKVEAA-UHFFFAOYSA-N 280.335 2.104 0 1 CEAF CN1C(=O)[C@@H](Cc2csc3ccccc23)NC1=S 28526065 HKMVUZHIIRMHBU-SNVBAGLBSA-N 276.386 2.159 0 1 CEAF O=C1CCC(c2ccc(-c3cccnc3)cc2)=NN1 27523990 FOSONUIQKLCHNZ-UHFFFAOYSA-N 251.289 2.363 0 1 CEAF COC1=C(C)O[C@@H]2OC(C)=CC(C(C)=CCO)=C12 2356728660 QPENODDIMKOTQK-AWEZNQCLSA-N 250.294 2.390 0 1 CEAF C[C@H](c1cccc(O)c1)n1cnc2c(S)ncnc21 29556071 GWBSPVVZYFEADS-MRVPVSSYSA-N 272.333 2.430 0 1 CEAF O=C1Cc2ccc(Oc3ccc4c(c3)NC(=O)C4)cc2N1 72106996 LGJQFSLZOOSXTP-UHFFFAOYSA-N 280.283 2.468 0 1 CEAF CC[C@@H](C)C1=C[C@H]2C(C(F)(F)F)=CC(=O)N[C@H]2C=C1N 195022103 NGMUWXAXOBQUEN-FDOIEUKUSA-N 286.297 2.418 0 1 CEAF Cc1cnc(Nc2ccc([C@@H]3CNCCO3)cc2)cn1 149959659 VRMQDASIBAAZQT-AWEZNQCLSA-N 270.336 2.190 0 1 CEAF CO[C@@]1(C)CCC2=C(C)C(=O)O[C@@]2(O)C[C@@]2(C)O[C@@H]2CC1 238731160 LJCSODWSOGXNKG-BVUBDWEXSA-N 296.363 2.075 0 1 CEAF Nc1cc2nc(C[C@@H]3CCc4occc4C3=O)[nH]c2cc1N 586906276 AMUVCLHKKYXZKN-QMMMGPOBSA-N 296.330 2.308 0 1 CEAF CC(C)(C)[C@H](N)c1nc2cnc(C(F)(F)F)[nH]c-2n1 587257452 APHSFGNNBKMZES-ZCFIWIBFSA-N 273.262 2.369 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)[C@H]1[C@H]2CC[C@@H](C2)[C@H]31 587561684 JWPYAOMISLZUQY-DERVNVNRSA-N 255.277 2.047 0 1 CEAF CC[C@@]1(c2cn[nH]c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587439641 LYVJMEPBGDSSCT-WBMJQRKESA-N 284.315 2.471 0 1 CEAF COc1ccc2nc(Cc3csc4nccn34)[nH]c2n1 587039228 BKQFCRQLCNQXEN-UHFFFAOYSA-N 285.332 2.267 0 1 CEAF COC(=O)[C@@]1(C)CCc2c(OC)ccc(OC)c2C1=O 5812990 PMASEAAWKYCQKR-HNNXBMFYSA-N 278.304 2.012 0 1 CEAF CC(C)(C)NC(=O)[C@@H]1CC(Cc2ccc(F)cc2)=NO1 11838895 TWFBKMUNRFWAST-ZDUSSCGKSA-N 278.327 2.428 0 1 CEAF C[C@H](N)Cc1c2c(c(C(F)(F)F)c3c1OCC3)OCC2 13862363 KMWGSFWAZUVTCM-ZETCQYMHSA-N 287.281 2.465 0 1 CEAF CCn1c(=O)n(CC)c2cc(-c3c[nH]cn3)ccc21 14958431 NXKXPZFFTPWWDY-UHFFFAOYSA-N 256.309 2.233 0 1 CEAF COc1cccc2c1C(=O)O[C@H](CCC[C@H](C)O)C2 205287752 ANQUMTXATCXENQ-CMPLNLGQSA-N 264.321 2.328 0 1 CEAF Cn1c(NC(=O)c2ccccc2)nc(=O)c2ccccc21 5264 NFQKXUIJBHMQED-UHFFFAOYSA-N 279.299 2.186 0 1 CEAF CC[C@@]1(C)OC(=O)NN(c2ccc(C)cc2)[C@]1(C)O 1032301 FLZRLANFOVSNIF-ZIAGYGMSSA-N 264.325 2.333 0 3 CEAF COc1ccc(COc2ccc3c(c2)C(=O)NCCO3)cc1 103280356 KSFYLHKBIVAGNS-UHFFFAOYSA-N 299.326 2.396 0 1 CEAF CC(=O)NCC[C@H]1CCCc2cc3c(cc21)OCCO3 26014803 KBZDKGYYUHQRTH-GFCCVEGCSA-N 275.348 2.404 0 1 CEAF CC1=C[C@@H]2C(=O)c3cccc(O)c3C(=O)[C@H]2C(O)=C1O 111429125 FAYPFJLAVYDZDG-KWQFWETISA-N 272.256 2.291 0 1 CEAF Cn1nc(-c2ccccc2)cc1[C@H]1CN2CC[C@H]1C[C@H]2CO 2356834853 KFEOQDKWOCCOJH-JYJNAYRXSA-N 297.402 2.257 0 1 CEAF CN[C@@]1(c2ccccc2Cl)CCCN(C)C1=O 71318213 PHTVCPQXHIZASR-CYBMUJFWSA-N 252.745 2.007 0 1 CEAF CCc1cc2c(c(C(F)(F)F)c1)C(=O)N(C)[C@H]1CNC[C@H]21 35899859 ZNGNYBWMSPSURG-PWSUYJOCSA-N 298.308 2.409 0 1 CEAF CCCCCC[C@@H]([C@@H](C)O)n1cnc(C(=O)NC)c1 34633621 YJLUSLKEQDYBQT-YPMHNXCESA-N 267.373 2.135 0 1 CEAF C[C@]1(CO)CCC[C@]23CO[C@@H]4OCC(=CC[C@H]12)[C@H]43 86028124 VNQZAZXRYYZGBO-QMIVOQANSA-N 250.338 2.104 0 1 CEAF endogenous,in-man COc1ccccc1[C@H]1NNCc2nc3ccccc3n21 84712042 NWXQRANUKYOKKS-INIZCTEOSA-N 280.331 2.200 0 1 CEAF O=C(O)CCCC[C@@H]1C[C@H]2[C@H]3CC[C@@H](O3)[C@H]2CO1 253853631 OXRGSSRIZBRFRD-UJPOAAIJSA-N 254.326 2.214 0 1 CEAF NC(=O)Nc1cccc(-c2nc3nc(Cl)c[nH]c-3n2)c1 587242622 WBUOFPNTJGBXMC-UHFFFAOYSA-N 288.698 2.116 0 1 CEAF C[C@@H](Sc1ncccn1)c1nc2cc[nH]c(=N)c2[nH]1 586964177 XLWJLXYVACEVAN-SSDOTTSWSA-N 272.337 2.014 0 1 CEAF COc1cc2c3c(c1)O[C@]1(C(=O)C[C@H](C)[C@H]1C)[C@@H](C2)C3=O 587446858 GZEWSVBUSIHHPU-NHVBVPHNSA-N 286.327 2.426 0 1 CEAF N=C(N)c1ccc2nc([C@@H]3C[C@@H](O)c4ccccc43)[nH]c2c1 586901942 JIMOLOSDCLVSAV-IUODEOHRSA-N 292.342 2.416 0 1 CEAF Cc1cccnc1-c1nc2nc(O)nc(O)c2cc1C 587557008 DXVGAROXHMRMMB-UHFFFAOYSA-N 268.276 2.115 0 1 CEAF O=C(Cc1nc2cccnc2[nH]1)OCc1ccccc1 587782464 KYUNNORGJUTFKN-UHFFFAOYSA-N 267.288 2.244 0 1 CEAF Cc1ccnc2c1CCN[C@]2(C)c1c(C)nn(C)c1C 963082041 ACTHWANHSXRCFY-MRXNPFEDSA-N 270.380 2.150 0 1 CEAF C[C@@]1(F)CCC[C@H]1Nc1c(C(N)=O)cnn2cccc12 203810692 UPBRYBJZTWHUQK-BXUZGUMPSA-N 276.315 2.126 0 1 CEAF CC(C)(C)N=c1[nH]c(-c2cc[nH]c(=N)c2)nc2cnccc12 1857542288 YNBSFECDNZVJCQ-UHFFFAOYSA-N 294.362 2.132 0 1 CEAF COC(=O)[C@@H]1[C@H]2C[C@@H]3CC[C@H]1N3C/C2=C\c1ccccn1 100041754 SKLGDOLOUGYSCJ-CZAALCBHSA-N 284.359 2.121 0 1 CEAF O=c1sc(NC2CCCCC2)nc2[nH]ncc12 103214797 MAOMEXJLKRUVDP-UHFFFAOYSA-N 250.327 2.124 0 1 CEAF C[C@H]1CC[C@@H]2[C@@H](C=C[C@@](C)(O)[C@]2(C)C(=O)CCO)C1 27423159 RYBXJAJHOPCXHS-CNBXADPUSA-N 266.381 2.317 0 1 CEAF N#Cc1ccc(-c2ccnc(SCC(=O)O)n2)cc1 101285656 ONUHRJKXUNSJFG-UHFFFAOYSA-N 271.301 2.192 0 1 CEAF O=C1C[C@H](c2ccccc2)[C@H]([C@@H](O)c2cccs2)N1 28465708 RTZPMMDPRWCOGO-DFBGVHRSSA-N 273.357 2.454 0 1 CEAF CC1=CC[C@@H]2[C@@H]1[C@@H]1OC(=O)[C@H](C)[C@H]1CC[C@@]2(C)O 2356494419 CWACFPQPFUIHTR-QTPLKFIXSA-N 250.338 2.291 0 1 CEAF COc1cc2c(c(O)c1C1=CCC(=O)C1)[C@@H]1C=CO[C@H]1O2 2356623629 ZDIWULAYLCBDON-QFYYESIMSA-N 286.283 2.493 0 1 CEAF CC=CCCCCC(=O)[C@H](C)C(=O)N1CCC[C@@H]1O 2356689236 BSMAUSMODCGUTB-JSGCOSHPSA-N 267.369 2.269 0 1 CEAF CCCCC[C@@H]1CCC[C@H](CC(=O)OC)N1CCO 215252746 DFABPERUIVZRSX-ZIAGYGMSSA-N 271.401 2.345 0 1 CEAF Oc1ccc2c(c1)C[C@@]1(O)COc3ccccc3[C@@H]21 73198990 AKFMPDDDVQAANB-HZPDHXFCSA-N 254.285 2.204 0 1 CEAF COc1nc(NC(=O)c2ccccn2)ccc1Cl 42989123 UYSNCZHSYFZFQK-UHFFFAOYSA-N 263.684 2.391 0 1 CEAF CNc1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F 148222463 BVLAHVFEMLWVFB-UHFFFAOYSA-N 287.338 2.420 0 1 CEAF CC1(C)OC(=O)C[C@@H]1c1nc2cc(Cl)cnc2[nH]1 586907204 VAOSIJDBBCJISK-SSDOTTSWSA-N 265.700 2.420 0 1 CEAF Cc1cc(C)c2[nH]c([C@@H]3CSCC(=O)N3)nc2c1 587044444 XBRIAAIMWUVTNR-JTQLQIEISA-N 261.350 2.084 0 1 CEAF C[C@H]1C(=O)CC[C@H]1Cc1nc2c(Cl)ncnc2[nH]1 587960875 CGXDDEPPMOVUIH-RQJHMYQMSA-N 264.716 2.164 0 1 CEAF COc1cc2c3c(c1)O[C@H](c1cncc(O)c1)[C@@H](C2)C3=O 587436367 OUTLWNSAYOZQSM-BLLLJJGKSA-N 283.283 2.285 0 1 CEAF Nc1cnc(-c2nc3c(Cl)ncc(Cl)c3[nH]2)nc1 587252291 BSWSBZUMKSUMQH-UHFFFAOYSA-N 281.106 2.304 0 1 CEAF NC(=O)/C=C\c1c[nH]c2ncnc(OCc3ccccc3)c12 1772586836 QTEPTJGEVYOFFX-SREVYHEPSA-N 294.314 2.035 0 1 CEAF CCOC(=O)c1ccc(OCCc2c[nH]cn2)cc1 13758825 ABPLWFSNNTVIKC-UHFFFAOYSA-N 260.293 2.208 0 1 CEAF Cc1[nH]n(C)c(=O)c1C(=N)c1ccc(C(F)(F)F)cc1 169325445 DIEYTRHFEACLSQ-UHFFFAOYSA-N 283.253 2.457 0 1 CEAF Cc1ccccc1C[C@](C)(O)c1ccnc(NC(N)=O)c1 169702066 KZMJTRHBGYEJTN-INIZCTEOSA-N 285.347 2.331 0 1 CEAF COc1ccc(-c2n[nH]c3ccc(C(N)=O)cc23)cc1OC 164775454 GTRHRRCYVASWCQ-UHFFFAOYSA-N 297.314 2.346 0 1 CEAF Cn1cc([C@@H](O)C[C@@H]2c3ccccc3-c3cncn32)cn1 1857594937 KUHGUTNXTCZBIA-ZBFHGGJFSA-N 280.331 2.310 0 1 CEAF COc1cc2c(cc1C)C1=C(C)C(=O)O[C@@H]1[C@H](O)[C@@H]2C 13482760 AJHWXDOGSHYCBR-BKQRNIBNSA-N 274.316 2.181 0 1 CEAF COc1c(C)c(C=C[C@H](C)CCO)oc(=O)c1C 2356420253 UMPCSMLKUFSUIB-VIFPVBQESA-N 252.310 2.297 0 1 CEAF O=C1CS[C@@H](c2ccncc2)N1Cc1ccco1 3182436 VKDSHINGPZODLR-ZDUSSCGKSA-N 260.318 2.449 0 3 CEAF Cc1ccccc1NCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O 101142829 NJQVZLUCZGQSOW-UXOAXIEHSA-N 282.343 2.172 0 1 CEAF CO[C@H](c1ccccc1)C1C2CN(C)CC1CN(C)C2 26247205 KVUNNFLLHKJURP-VKFIQFPUSA-N 274.408 2.114 0 1 CEAF c1ccc2c(c1)CC[C@H](CNCCCNc1cnccn1)O2 26637791 AYEIBIYQJYHJIA-OAHLLOKOSA-N 298.390 2.262 0 1 CEAF CCO/C(O)=C1/C(C)=Nc2ncnn2[C@@H]1c1cccnc1 101635380 SZSOYPSABFZOSP-NPRUJURCSA-N 285.307 2.175 0 1 CEAF C[C@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCC(=O)O 29130515 CPPVATBLPQLJSW-KCTSRDHCSA-N 289.375 2.391 0 1 CEAF NC(=O)c1cc2c(nc1-c1ccc3c(c1)OCCO3)CCC2 65394481 MEJHCWQZLVODQR-UHFFFAOYSA-N 296.326 2.107 0 1 CEAF CN1CCc2sc(OCCCN3CCCCC3)nc2C1 64540323 JMPPTODNHHWTMD-UHFFFAOYSA-N 295.452 2.386 0 1 CEAF c1ccc(CCc2cccc(N3CCNCC3)n2)cc1 28244990 XVYOLPSINUUEHF-UHFFFAOYSA-N 267.376 2.276 0 1 CEAF COC(=O)C[C@@H]1CC(=O)O[C@H]([C@@H]2C[C@H](C)C[C@H](C)C2=O)C1 2356788835 COBXIGRTYYOQNP-FHUSYTEZSA-N 296.363 2.123 0 1 CEAF Nc1[nH]nc2ccc(-c3cn(Cc4ccccc4)nn3)cc12 63298265 VBNPWXWJZJNXEY-UHFFFAOYSA-N 290.330 2.452 0 1 CEAF CNC(=O)C1(N)c2ccccc2C=Cc2ccccc21 31904947 RSSOYVJERZUZLC-UHFFFAOYSA-N 264.328 2.119 0 1 CEAF O=C(O)c1cc([C@@H](O)c2ccccc2)c2ccccn2c1=O 84706102 RVYCBPVFMSQCCA-HNNXBMFYSA-N 295.294 2.079 0 1 CEAF CC(C)c1cc2cc(C(N)=O)c(N)nc2nc1C(F)(F)F 95553173 GHNWGEZWTPYUGH-UHFFFAOYSA-N 298.268 2.453 0 1 CEAF C=C(NC(C)=O)c1nc2c(Cl)c(Cl)cnc2[nH]1 587204674 ZPHJBKRJSQWGOZ-UHFFFAOYSA-N 271.107 2.372 0 1 CEAF COC(=O)c1cccc2nc([C@@H](O)CC(C)C)[nH]c12 586900120 AGYOWWAOWMZQAS-NSHDSACASA-N 262.309 2.429 0 1 CEAF Fc1cc2[nH]c(CC3OCCO3)nc2cc1Cl 586909290 WRXVZZQNSBBERL-UHFFFAOYSA-N 256.664 2.271 0 1 CEAF COc1cccc2c3c(cnc12)CCN[C@H]3c1ccnn1C 963069505 SIBNRDIEZCLDJR-KRWDZBQOSA-N 294.358 2.212 0 1 CEAF C/C=C\Oc1cncc(N2CC[C@H]3CC[C@@H](C2)N3)c1 13703983 RPESPQCCKDXLQA-FUWYSEEESA-N 259.353 2.325 0 1 CEAF Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(Cl)cc1 14974304 GTIHLDIWCZTTKP-UHFFFAOYSA-N 288.738 2.317 0 1 CEAF O=C1C[C@H](NC(=O)[C@@H]2COc3ncccc32)c2ccccc21 205626785 XAXSHOGMSRVVRZ-KGLIPLIRSA-N 294.310 2.002 0 1 CEAF Cc1ccc([C@@H](Nc2ncccn2)P(=O)(O)O)cc1 1857773689 RSJCSPNZYICNEC-NSHDSACASA-N 279.236 2.073 0 1 CEAF CCN(CC)CCOC(=O)[C@@H](CO)c1ccc(Cl)cc1 29412318 UFNOFMWCLJLPJI-AWEZNQCLSA-N 299.798 2.301 0 1 CEAF OCCCNC1=N/C(=C/c2ccccc2)C(Cl)=N1 6514141 AYKHIEWSUOZKHS-PKNBQFBNSA-N 263.728 2.006 0 1 CEAF CN(C)c1ccc2c(c1)C(=O)[C@@H](n1ccnc1)CC2 27405964 PKEGIRXUBQRXRG-AWEZNQCLSA-N 255.321 2.319 0 1 CEAF COc1ccc(-c2nc3cc[nH]cc-3n2)c([S@@](C)=O)c1 101327706 MLUXXPHJXNORED-FQEVSTJZSA-N 287.344 2.323 0 1 CEAF CN1[C@H]2CC[C@@H]1CC(OC(=O)c1cccc3c[nH]nc13)C2 26951029 PEHDQLMUPVHLAW-FUNVUKJBSA-N 285.347 2.345 0 1 CEAF CCN(Cc1ccc(O)c(C(=O)O)c1)CC1CCOCC1 67965236 YRAOHXUYKRMVAJ-UHFFFAOYSA-N 293.363 2.339 0 1 CEAF CN(C)c1cc(-c2ccncc2)cc2[nH]nc(N)c12 63539948 QRCXMLQLNQMAFC-UHFFFAOYSA-N 253.309 2.273 0 1 CEAF COCCn1cnc2cnc(Nc3ccc(OC)nc3)cc21 74388287 LSSVNUYQMMOMKF-UHFFFAOYSA-N 299.334 2.225 0 3 CEAF Nc1ncnc2c1nc(Br)n2C1CCCC1 40379288 UIZPGNXMMMDTHD-UHFFFAOYSA-N 282.145 2.286 0 1 CEAF in-vivo Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ncc(C)[nH]1)O2 587395261 AGASHYNBQGXMOJ-HNNXBMFYSA-N 271.320 2.489 0 1 CEAF COc1cc2c3c(c1)O[C@](C)(CCCCO)[C@@H](C2)C3=O 587448855 HCQLYUMAYGJSNI-BLLLJJGKSA-N 276.332 2.364 0 1 CEAF O=C(Nc1ccccc1)[C@H](c1ccccc1)S(=O)(=O)O 584905115 PCEDFPTYRADALF-ZDUSSCGKSA-N 291.328 2.254 0 1 CEAF in-vitro Cc1cc2c(O)nc(O)nc2nc1-c1ccnc(Cl)c1 587368175 CXBWDOVTRNIVMM-UHFFFAOYSA-N 288.694 2.460 0 1 CEAF CN(C)CCOc1ccc2nc(-c3cncc(N)c3)[nH]c2c1 587254038 KIDUMLLPNCUKEK-UHFFFAOYSA-N 297.362 2.148 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnn(C)c1)O2 587389533 BGVNSDZMZCPMKF-CYBMUJFWSA-N 257.293 2.017 0 1 CEAF O=C1C[C@@H]2Cc3nc4cccc5c4c(c3[C@H]2CN1)CC5 587212042 OCOXVXDWCSVDIR-JQWIXIFHSA-N 264.328 2.109 0 1 CEAF CC(=O)OC[C@@]1(O)CC[C@@H]2[C@H]([C@H]3[C@H]1CC[C@]3(C)O)C2(C)C 1772577177 XMKPYDQMXCWTGO-HGDXVPPDSA-N 296.407 2.124 0 1 CEAF O=c1[nH]c2cc(-c3ccncc3)c(C(F)(F)F)nc2[nH]1 5117687 JSUZBWHUZJJRII-UHFFFAOYSA-N 280.209 2.332 0 1 CEAF COc1ccc(Oc2cnccc2NS(C)(=O)=O)cc1 13586674 SJQYXSIKYYHNSV-UHFFFAOYSA-N 294.332 2.254 0 1 CEAF CC1=C2C[C@]3(C)[C@H](CC[C@@H](O)[C@@H]3C)C[C@@H]2OC1=O 14450720 CIYRSZQQVYGESH-UBIZHFCBSA-N 250.338 2.435 0 1 CEAF endogenous,in-man Nc1cc(N)cc(CSc2nnnn2-c2ccccc2)c1 169332054 AAKVUXQXZFLDEH-UHFFFAOYSA-N 298.375 2.119 0 1 CEAF C[C@H]1C(=O)C=CC(C)(C)C[C@@H]2O[C@]2(C)CC[C@H]1N 253666764 ODARYMBLMUPQMW-UQFNBPPOSA-N 251.370 2.443 0 1 CEAF CC=C(C)C(=O)OCCC(=O)c1ccc(O)c(OC)c1 2356425654 HZPVRWAMKVRNCF-UHFFFAOYSA-N 278.304 2.483 0 1 CEAF O=C(COC(=O)[C@H]1C[C@@H]2C=C[C@@H]1C2)Nc1ccccc1 104184995 ZDWSJSVIFIVXPS-BZPMIXESSA-N 271.316 2.381 0 1 CEAF CCN(CC)C(=O)c1ccncc1OC[C@@H]1CCCN1C 26506135 UMBPYHXNYNHLFR-ZDUSSCGKSA-N 291.395 2.037 0 1 CEAF OC[C@@H]1CSC(c2nc3cc(Cl)ccc3cc2O)=N1 2356548869 HWXAXQASAUJBGA-SECBINFHSA-N 294.763 2.448 0 1 CEAF CC1(C)CC[C@H](O)[C@@]2(C)[C@H]1CC[C@H]1C(=O)OC[C@H]12 2356605730 OWPKMRIEVNPBGG-VUABOHJTSA-N 252.354 2.373 0 1 CEAF Cc1cccc(C)c1NC(=O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O 28863929 LRKWFRJCGMRXJY-LOWDOPEQSA-N 289.331 2.120 0 1 CEAF CC(C)=CCC[C@](C)(O)[C@H]1[C@H](C)[C@](C)(O)C[C@H]1O 2356848426 PEQRNFISRBKXOW-AIEDFZFUSA-N 256.386 2.252 0 1 CEAF Cc1cccc(NC(=O)[C@H]2[C@H](C(=O)O)[C@@H]3CC[C@H]2O3)c1C 64539040 LNTMJFIJYVUWII-XJFOESAGSA-N 289.331 2.120 0 1 CEAF C[C@@H]1OC(=O)C[C@H]2C(C(=O)O)=C[C@H]3CC(C)(C)C[C@@]132 36375473 ZMLAXRVFMBEJIF-HSBLTNELSA-N 264.321 2.385 0 1 CEAF CCCc1nn(C)c2c(=O)[nH]c(-c3ccccc3)nc12 40863321 XYLFLTOUNVLVOX-UHFFFAOYSA-N 268.320 2.276 0 1 CEAF O=C(Nc1ccc(O)c2ccccc12)[C@@H]1CCCN1 45290961 AAVFYNPSRQIHGH-ZDUSSCGKSA-N 256.305 2.236 0 1 CEAF CCc1nn(CCO)c(CC)c1Oc1cncc(C)c1 45254778 NEMLOSFDAKMZLX-UHFFFAOYSA-N 275.352 2.496 0 1 CEAF CCc1nc(C)c2c(C)nc3ccc(OC)nc3n12 49110260 WMPKDTHKWZGIRF-UHFFFAOYSA-N 256.309 2.465 0 1 CEAF CCOC(=O)[C@@H]1Nc2ccccc2[S@](=O)n2cccc21 96908746 UCVBERHYWRPSKL-ZUOKHONESA-N 290.344 2.089 0 1 CEAF Nc1cc(C2CCNCC2)cc(OC2CCCC2)n1 299833404 KVMJFYBVTPMRHB-UHFFFAOYSA-N 261.369 2.452 0 1 CEAF O=C(O)Cn1c(=O)c(-c2ccc(F)cc2)nc2ccccc21 299859215 FMPCMGUWHKZBTD-UHFFFAOYSA-N 298.273 2.287 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)C[C@H]3c1ccccc1 587561458 IAPKPUXBWSFDFB-VIFPVBQESA-N 265.272 2.124 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)-c1[nH]c2ccccc2c1C3 587553361 BBUMFCNTNZWCRB-UHFFFAOYSA-N 290.282 2.489 0 1 CEAF CC[C@H](O)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 586901229 RJNVCGUPIRZIFR-ZETCQYMHSA-N 256.208 2.328 0 1 CEAF CN[C@@H](c1cccnc1)c1nc2ccc(OC)cc2[nH]1 587224141 FLGYVZLPBYWTLF-AWEZNQCLSA-N 268.320 2.275 0 1 CEAF CC(C)(C)OC(=O)N1CCCCC[C@H]1[C@H](N)N=O 957691075 GTVKAAPKMPYNJQ-VHSXEESVSA-N 257.334 2.217 0 1 CEAF O=C(O)[C@@H]1c2ccc(Cl)c3c2CCN1C31CCOCC1 962577917 WOSWKPCZTKXWCY-ZDUSSCGKSA-N 293.750 2.343 0 1 CEAF Cc1ccccc1N(C)CC(=O)Nc1cccnc1 1857560027 JAWXVFAMGGJCBF-UHFFFAOYSA-N 255.321 2.465 0 1 CEAF COc1cc2c(cc1OCC1CC1)CN1C(=O)OC[C@@H]1C2 1772623568 HDBHFFLPALCSQI-ZDUSSCGKSA-N 289.331 2.361 0 1 CEAF CN1C(=O)c2c3c(cc4cccc1c24)C(C)(C)NC3=O 5765908 HLFQVBSECSOJNP-UHFFFAOYSA-N 266.300 2.408 0 1 CEAF Cc1cc(N2CCc3ccccc3C2)cc(NCCO)n1 13489843 HOPVAQQEEJHKLT-UHFFFAOYSA-N 283.375 2.357 0 1 CEAF CC(C)C(=O)Oc1cc2oc(=O)ccc2cc1C(=O)O 14496293 HXRVYPKUARKHKB-UHFFFAOYSA-N 276.244 2.053 0 1 CEAF Cc1nnc2sc([C@@H](O)c3ccncc3)c(N)c2c1C 1857549812 MKIBHENDPWXMCK-LBPRGKRZSA-N 286.360 2.367 0 1 CEAF COc1cc2c(cc1OC)[C@H](CCNC(C)=O)CC2 13491241 YOZGIWAHPPTVHL-NSHDSACASA-N 263.337 2.260 0 1 CEAF Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(O)[C@H]1CC[C@H]2O 2356351037 OKPUBHQTELTBJD-NQNKBUKLSA-N 274.360 2.334 0 1 CEAF CCOc1ccc(S(=O)(=O)NC(C)C)c2cccnc12 4563014 PBQABEVFXMQALM-UHFFFAOYSA-N 294.376 2.320 0 1 CEAF Oc1c2nnnc-2c2cccnc2n1-c1ccccc1 100927976 MFUYOPWIHJHUQJ-UHFFFAOYSA-N 263.260 2.021 0 1 CEAF CO/C(O)=C1\C(C)=Nc2ncnn2[C@@H]1c1ccc(C)o1 101483429 CYVVNRITJWAXOP-KPMWUXBGSA-N 274.280 2.291 0 1 CEAF CC1(C)C=CC2=C[C@H]3C(C(F)(F)F)=CC(=O)N[C@H]3C=C2N1 101430055 HCASPDUEXVYIFL-CABZTGNLSA-N 296.292 2.352 0 1 CEAF COc1cc(C)n2cc(C(=O)c3ccccc3)nc2n1 28232132 OZJBUXJBGDOQII-UHFFFAOYSA-N 267.288 2.277 0 1 CEAF C[C@H](CC=CC(C)(C)O)[C@@H]1CC[C@@](C)(O)[C@H](O)C1 2356711462 ZITIZEOASAIDKB-RGCMKSIDSA-N 256.386 2.252 0 1 CEAF CCOC(=O)CCC[C@@H](N)P(=O)(OCC)OCC 29327801 MHMAJJKEAJQLPY-JTQLQIEISA-N 281.289 2.271 0 1 CEAF COc1ccccc1Cc1nc(N)nn1-c1ccccc1 64669491 YZTIBANFPLZMOC-UHFFFAOYSA-N 280.331 2.449 0 1 CEAF COC(=O)c1ccc(N2C(=O)[C@H]3CC=C[C@@H](C)[C@@H]3C2=O)cc1 137652471 IGWNWWXZQPEPMM-SWHYSGLUSA-N 299.326 2.175 0 1 CEAF CCOC(=O)C1=C(C)NC(=S)N[C@@H]1C1CCCCC1 84614972 CUWKBOOLKHPWMT-GFCCVEGCSA-N 282.409 2.250 0 1 CEAF CSN1C(=O)[C@H](OC(C)=O)[C@@H]1/C=C/c1ccccc1 40981202 XZZFEQXMHCUFCH-AYSSICMYSA-N 277.345 2.120 0 1 CEAF CCOC(=O)[C@@]1(CC)CC(=O)c2cc(C)cc(N)c2O1 587401694 WNRVKTQQQJQQOI-OAHLLOKOSA-N 277.320 2.254 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1csc(=N)[nH]1)O2 587413056 LTXCCZOLLZWPLW-AWEZNQCLSA-N 289.360 2.327 0 1 CEAF Oc1nc(-c2ccccc2Br)c(O)[nH]1 957569324 FHUBDXTVJCRBBT-UHFFFAOYSA-N 255.071 2.250 0 1 CEAF COc1ccc2c(c1)OC(=O)/C(=C/Br)N2 957560924 XLNZWTMXYJQDLA-YVMONPNESA-N 270.082 2.262 0 1 CEAF Cc1ccnc2c1CCN[C@@H]2c1sc(N(C)C)nc1C 963073209 PIAXMTWJKCMIGA-ZDUSSCGKSA-N 288.420 2.456 0 1 CEAF COC(=O)c1c(C)[nH]c(C)c1[C@H]1NCCc2c(C)ccnc21 963067742 AGGPZQNTUAJYCK-MRXNPFEDSA-N 299.374 2.357 0 1 CEAF O=C(NCCn1ccc(-c2ccccc2)n1)N1CCCC1 1857548094 YYJKVGFVIUSRPP-UHFFFAOYSA-N 284.363 2.356 0 1 CEAF CC1(C)Oc2ccc(C(=O)N3CCCC3)cc2NC1=O 1346262 ANZORZNJPXJRNG-UHFFFAOYSA-N 274.320 2.032 0 3 CEAF COc1cc(C(=O)OC2C[C@H]3CC[C@H](C2)N3C)ccc1O 100131178 OZKTVDIYALBSMA-VXGBXAGGSA-N 291.347 2.183 0 1 CEAF in-vitro N=c1sc2cc(OC(F)(F)F)ccc2n1CCO 26721916 SODICPUNWKPVDQ-UHFFFAOYSA-N 278.255 2.073 0 1 CEAF COc1ccc(-c2nc([C@@H]3CCCNC3)cc(=O)[nH]2)c(C)c1 23232327 BMLWQCLAJUANHZ-GFCCVEGCSA-N 299.374 2.221 0 1 CEAF C[C@H](c1cc(F)ccc1F)S(=O)(=O)c1cccc[n+]1[O-] 27526752 ZVMLCDRWELUNFU-SECBINFHSA-N 299.298 2.133 0 1 CEAF COC1=C2C[C@@H](C(C)(C)O)O[C@H]2N(C)c2ccc(O)cc21 2356829118 IVBPTOHQSZRGAH-DZGCQCFKSA-N 291.347 2.085 0 1 CEAF O=c1[nH]c(=O)n(Cc2ccccc2)cc1Nc1ccccc1 64559714 YEHXFKVXONSANA-UHFFFAOYSA-N 293.326 2.329 0 1 CEAF COc1cc(N[C@@H](C)CCCN)c2nc(N)ccc2c1 84733315 HVYLUJBEMNWLMW-JTQLQIEISA-N 274.368 2.365 0 1 CEAF CC1=C(c2ccc3nc(CC4CC4)[nH]c3c2)NNC(=O)C1 587960750 BCVUJJSQFCVXCY-UHFFFAOYSA-N 282.347 2.271 0 1 CEAF Cc1c(F)ccc2nc(CNC(=O)c3cscn3)[nH]c12 587028455 PNXHDSPUGRARAK-UHFFFAOYSA-N 290.323 2.397 0 1 CEAF COc1ccc(Cc2ccc3c(O)nc(O)nc3n2)cc1 587561892 WAZYPNDMGMKRDC-UHFFFAOYSA-N 283.287 2.035 0 1 CEAF CC(C)[C@@H]1Cc2cc3c(O)nc(O)nc3nc2C[C@H]1C 587561946 MSFCYWLCGGZFSU-SCZZXKLOSA-N 273.336 2.443 0 1 CEAF COc1cccc2c3c(cnc12)CCN[C@@H]3c1ccnn1C 963069506 SIBNRDIEZCLDJR-QGZVFWFLSA-N 294.358 2.212 0 1 CEAF CC[C@]1(c2cncn2C)NCCc2c1c(C(C)C)nn2C 962904112 BMOGXJZHGDPCRO-MRXNPFEDSA-N 287.411 2.076 0 1 CEAF COc1cccc(C[S@](=O)c2ccc(C(=O)O)nc2)c1 169337703 PLHBSYQZTIBERC-FQEVSTJZSA-N 291.328 2.096 0 1 CEAF 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290.182 2.215 0 1 CEAF CCn1cc(C(=O)N[C@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)cn1 101850179 AHIUPZDUWBFBLO-BYNQJWBRSA-N 261.369 2.458 0 1 CEAF CO[C@H]1C[C@@](C)(CO)[C@@H]2CC[C@@]3(C)C[C@]12CC[C@H]3O 103218258 DCCUBKUFTPAHMM-KARBZBNUSA-N 268.397 2.351 0 1 CEAF CCN(CC)C(=O)[C@@]1(c2ccsc2)C[C@H]1CNC 29042908 ZUTOYMZNVAREQR-GXTWGEPZSA-N 266.410 2.094 0 1 CEAF CC[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(C(F)(F)F)c1 116753391 LJQBTMVNFWIQQC-RYUDHWBXSA-N 298.264 2.453 0 1 CEAF CCSc1cccc(F)c1[C@H]1OC(=O)NC1=O 27863869 ITQAAFGFROXXTI-SECBINFHSA-N 255.270 2.245 0 1 CEAF CN1CCN([C@@H](C(=O)c2cccn2C)c2ccccc2)CC1 22933697 KCRSMHNGPNCCPX-QGZVFWFLSA-N 297.402 2.197 0 1 CEAF Cc1noc([C@H](C)NC(=O)C2CCCCC2)c1C(=O)O 2356731329 JIFWFQNGOWTNOW-VIFPVBQESA-N 280.324 2.439 0 1 CEAF CCCCc1ccc(C(=O)O[C@H](C)[C@@H](C)O)nc1 2356859420 SUNALTYKQWMYGQ-GHMZBOCLSA-N 251.326 2.350 0 1 CEAF CC1(C)C[C@@H]2[C@H]1CC[C@@]1(C)O[C@]2(CO)CC[C@H]1O 40379084 HDEDHTVUKLACPT-FWZIUSJTSA-N 254.370 2.104 0 1 CEAF 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287.300 2.400 0 1 CEAF O=C(O)C[C@H]1c2ccccc2S(=O)(=O)N1C1CCCC1 12478842 HGTHUNXKDCHITK-LBPRGKRZSA-N 295.360 2.149 0 3 CEAF COc1ccc(N2C(=O)NC(=O)[C@@H]2c2ccccc2)cc1 13680093 PDBHDKBOZXQKPN-AWEZNQCLSA-N 282.299 2.493 0 1 CEAF N=C(N)c1ccc(CCC(=O)c2cccc(C(=N)N)c2)cc1 13776576 KKNROWNQSDBWFT-UHFFFAOYSA-N 294.358 2.070 0 1 CEAF O=C(CCCC1CCCCC1)CC(=O)N[C@H]1CCOC1=O 169309154 AZXAQWLHPKQUMW-AWEZNQCLSA-N 295.379 2.128 0 1 CEAF Fc1cccc(CCN[C@]23O[C@H]4[C@@H]5[C@@H]6[C@H]([C@@H]7C[C@@H]6[C@@H]4[C@@H]72)[C@@H]53)c1 169311616 CWYDYWFZPBTTIM-KVLWAYPFSA-N 297.373 2.441 0 1 CEAF COC(=O)[C@H]1C[C@H]2CC[C@@H]3[C@H]1c1sccc1CN23 169332261 AYTKKNIPNHRXKD-KXNHARMFSA-N 263.362 2.371 0 1 CEAF O=C(O)CS(=O)(=O)c1cccc(-c2ccccc2)c1 3600357 DLTCNMBRAOBEEO-UHFFFAOYSA-N 276.313 2.212 0 1 CEAF COc1ccccc1OCCN1CSC(=S)N(C)C1 20264903 OEXXRKSNZNGLHY-UHFFFAOYSA-N 298.433 2.255 0 3 CEAF CCO[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1O 36389496 UCLKQWHJVUDTFJ-HUUCEWRRSA-N 290.315 2.403 0 3 CEAF 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O=C(O)[C@@H]1NC[C@@H]2CCc3c(nc4cccc5c4c3CC5)[C@@H]21 587211416 FQTSHOGWGHSEIH-UDTVLSCZSA-N 294.354 2.036 0 1 CEAF C[C@@H](F)[C@@H](N)c1nc2cc(Br)ncc2[nH]1 587122547 FHQJBOOYOBMZDN-SPGJFGJESA-N 273.109 2.078 0 1 CEAF Cc1[nH]c2c(C)cc(Cl)cc2c1C(=O)NCC(=O)O 587627200 PLZGWNZOJRYGMA-UHFFFAOYSA-N 280.711 2.253 0 1 CEAF Oc1ccc(O)n1-c1ccnc(Br)c1 587939776 JIROQXYWQAYMCC-UHFFFAOYSA-N 255.071 2.046 0 1 CEAF O=c1c2ccc(-c3ccccc3)cc2nc(O)n1O 1857748553 HUDPOCQTKSTBFV-UHFFFAOYSA-N 254.245 2.006 0 1 CEAF CCCn1c(=O)[nH]c2cc(-c3ccccc3)[nH]c2c1=O 12405593 BPDPDYKJBCCINO-UHFFFAOYSA-N 269.304 2.095 0 1 CEAF C[C@]1(O)CC(=O)c2c(cc3cccc(O)c3c2O)C1 14677641 HIYJWHVWXOVASR-OAHLLOKOSA-N 258.273 2.131 0 1 CEAF C[C@H]1CN(Cc2nc(Cc3cccs3)no2)C[C@@H](C)O1 19337122 AYDQUNYQYHJCFE-PHIMTYICSA-N 293.392 2.331 0 1 CEAF CCCCC[C@@H]1OC(=O)[C@H](C)[C@H](O)C=CCC[C@@H]1O 2356416926 KLJUONGZMIGRSR-MQYQWHSLSA-N 270.369 2.186 0 1 CEAF Cc1ccc([C@@]23CCC(=O)N2[C@H](C(=O)O)CS3)c(C)c1 2617561 NAUDDVLABQQISK-WFASDCNBSA-N 291.372 2.279 0 3 CEAF CCOC(=O)CSc1n[nH]c2c3ccccc3nc-2n1 103865550 ZKVWYKOZILYLGX-UHFFFAOYSA-N 288.332 2.113 0 1 CEAF Cc1ccc(C2=[N+]([O-])[C@H]3CCCC[C@@H]3[N+]([O-])=C2)cc1 101180819 PQVNHRORXCBZCV-KBPBESRZSA-N 258.321 2.200 0 1 CEAF NCC[C@@]12N[C@H](Cc3ccccc31)c1ccccc12 100659938 FRGNWIPYAKQYQL-IAGOWNOFSA-N 250.345 2.479 0 1 CEAF CNc1ccc2ncc(-c3ccccc3NC(C)=O)n2n1 61929874 VKDKXLHAJREXFK-UHFFFAOYSA-N 281.319 2.396 0 3 CEAF O=C(O)[C@@H]1CSC(c2c(O)ccc3ccccc23)=N1 29335366 ZUIGZNLUEBDKJZ-JTQLQIEISA-N 273.313 2.492 0 1 CEAF Cc1nc2ccc(C3CC3)cc2c(=O)n1/C=C/C(=O)O 27428292 YRNFRMVPTDXHCB-VOTSOKGWSA-N 270.288 2.138 0 1 CEAF CC(C)(O)[C@@H]1CC[C@@](C)(c2ccc(C(=O)O)cc2O)O1 2356717397 QIBHUHQNTPBVNF-WFASDCNBSA-N 280.320 2.256 0 1 CEAF CO[C@H]1Oc2ccc(O)cc2-c2ncc3c(c21)CC[C@H]3O 2356728835 VRHKQOAYXJYGPL-WBMJQRKESA-N 285.299 2.471 0 1 CEAF CC(=O)C1(/C(O)=C(\[N+]#N)S(=O)(=O)c2ccccc2)CC1 136549914 MFYLMUGCXROFCS-QXMHVHEDSA-O 293.324 2.410 0 1 CEAF COc1cccc(/C(O)=C(\O)c2cccc(OC)n2)n1 40423209 YWOPJMTWMHLHBU-BUHFOSPRSA-N 274.276 2.436 0 1 CEAF Cn1c(=O)c2c(c3cccc(O)c31)OC(C)(C)C=C2 223153639 YYBMBBAPYWDAJX-UHFFFAOYSA-N 257.289 2.428 0 1 CEAF biogenic,in-vitro CCn1nnnc1NCc1ccc(C(F)(F)F)cc1 95665679 TTYPCMYMYUVYPP-UHFFFAOYSA-N 271.246 2.324 0 1 CEAF CC1(C)[C@@H](O)C(=O)C[C@]1(C)c1ccc(C(=O)O)cc1 473134977 KJCUFCRMRPHAFY-SWLSCSKDSA-N 262.305 2.002 0 1 CEAF CC(=O)c1ccc2[nH]c(/C=C/C=C\C(=O)O)nc2c1 587967269 GCTCMCCAXAHKRZ-HZDAAVBUSA-N 256.261 2.420 0 1 CEAF O=C1OCC[C@]1(F)c1cc2c3c(cccc3n1)CC2 587210934 ZOWFCRWEJQQEQW-HNNXBMFYSA-N 257.264 2.445 0 1 CEAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](C(=O)O)N1 587825787 FKGPAENQNCCAPD-GPXNAGAYSA-N 288.116 2.248 0 1 CEAF COc1cc2nc([C@@H](N)c3ccsc3)[nH]c2cn1 587025534 HIRKYBOPABBWAB-NSHDSACASA-N 260.322 2.076 0 1 CEAF COc1ccc(-n2nnc3cnc(Cl)cc32)cc1 1857768752 UQOXTOURJYQVGY-UHFFFAOYSA-N 260.684 2.478 0 1 CEAF CC1=Nc2nc(Cl)cn2C(=O)C1(Cl)Cl 5757863 WGQGXLXAMSHIJO-UHFFFAOYSA-N 252.488 2.457 0 1 CEAF COc1ccc([C@@]2(O)c3ccccc3C3=NCCCN32)cc1 13491063 BPGNWJZOLVBWNC-GOSISDBHSA-N 294.354 2.355 0 1 CEAF Cc1cccc(SC(=O)N[C@@H](CCC(=O)O)C(=O)O)c1 13795347 PYLATYZCMSYAON-JTQLQIEISA-N 297.332 2.115 0 1 CEAF COC(=O)Cc1c(C(=O)O)[nH]c2cc(Cl)ccc12 13821262 PYXDPTRRENXVKB-UHFFFAOYSA-N 267.668 2.235 0 1 CEAF O=C(O)CCn1nnc(-c2cc(Cl)cc(Cl)c2)n1 169318035 YMGWXPAFPWBSIZ-UHFFFAOYSA-N 287.106 2.122 0 1 CEAF Cn1nccc1-c1nc(=NC(C)(C)C)c2ccncc2[nH]1 1857614231 JOTDGVJXVZVRAJ-UHFFFAOYSA-N 282.351 2.058 0 1 CEAF COc1cc2c(cc1C)C1=C(C)C(=O)O[C@@H]1[C@@H](O)[C@@H]2C 5760192 AJHWXDOGSHYCBR-YIUPMNOESA-N 274.316 2.181 0 1 CEAF CCCC(=O)CC[C@@H]1OC(=O)c2c1cc(O)c(OC)c2O 2356335294 XIHYOFMWMYWAMS-NSHDSACASA-N 294.303 2.467 0 1 CEAF CNC[C@H]1[C@H]2[C@@H]3C=C[C@H]1[C@H]([C@@H](C)c1ccc(C=O)cc1)[N@]32 2356359803 SUIGORHBHKDJMV-CMVNDIBUSA-N 282.387 2.059 0 1 CEAF CC(C=C[C@]1(O)C(C)(C)CCC[C@]1(C)O)=CC(=O)O 2356412989 JJYFOQHXDGGLPW-GJZGRUSLSA-N 268.353 2.266 0 1 CEAF N[C@@H](CC(=O)Nc1ccc(-c2ccccc2)cc1)C(=O)O 28528693 OEGSIJJVVACMDC-AWEZNQCLSA-N 284.315 2.094 0 1 CEAF CO[C@H]1Cc2c(C)c(OC(C)=O)c3cccnc3c2O1 31872630 XRBRGHBLGUBUJJ-GFCCVEGCSA-N 273.288 2.376 0 1 CEAF Cn1c(O)nc2ccc(-c3ccccc3)cc2c1=O 1911573470 FFPKNOSKRWCOML-UHFFFAOYSA-N 252.273 2.306 0 1 CEAF Cc1ccccc1-c1nc(C(=O)N[C@H](CO)C(C)C)co1 82070015 LOCJNKJCCDDCLK-CYBMUJFWSA-N 288.347 2.397 0 1 CEAF CNc1nc(Nc2ccnn2C)ncc1C(F)(F)F 95582501 CAQAFYABVIEBLT-UHFFFAOYSA-N 272.234 2.014 0 1 CEAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CO)N1 587829561 XZCBFAKKELBHMO-JVXZTZIISA-N 288.160 2.330 0 1 CEAF CCOC(=O)c1ccc2nc(Cc3cccnc3N)[nH]c2c1 587253243 DTHHQXPYOWDZMC-UHFFFAOYSA-N 296.330 2.308 0 1 CEAF Fc1cc(-c2nc3cnncc3[nH]2)cc(N2CCCC2)n1 587177543 MIIOTVZFLFJXGT-UHFFFAOYSA-N 284.298 2.154 0 1 CEAF CCO[C@@H]1CC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587442604 MBSJBDARJUMLDQ-KFNAQCHYSA-N 274.316 2.380 0 1 CEAF CC(=O)O[C@]12CCCCC[C@@H]1[C@@]1(O)[C@@H](O)CCCC[C@H]12 5712118 KLSOYLIJHFMGMW-GVRJEKJASA-N 282.380 2.164 0 1 CEAF CCCn1c(=O)c2[nH]c([C@@H](C)CC)nc2n(CCC)c1=O 12405324 YCCHHAFZTHOIHV-JTQLQIEISA-N 292.383 2.220 0 1 CEAF CCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1 15257052 GDRKZARFCIYVCI-LBPRGKRZSA-N 266.337 2.454 0 1 CEAF biogenic,in-vitro COc1ccc(C[C@@]2(C)SC(=O)[C@H](C)C2=O)cc1 169717855 CLENEMPRIVEYEZ-YMTOWFKASA-N 264.346 2.475 0 1 CEAF N#CN1CC[C@H](CC(=O)Nc2cc(-c3ccccc3)no2)C1 1857565679 MWXORCURPAWGGU-GFCCVEGCSA-N 296.330 2.473 0 1 CEAF O=C(O)[C@@H]1C[C@H]1c1nc(O)c2c3c(sc2n1)CCC3 1857636634 FSTPDNMLAIYLTA-RNFRBKRXSA-N 276.317 2.074 0 1 CEAF COc1ccc(Nc2ccc(N3C[C@@H]4C[C@H](C3)N4)cn2)cc1 1857750401 RNQSYWWRXUJHPF-OKILXGFUSA-N 296.374 2.384 0 1 CEAF CCCC[C@H](CO)Nc1nc(N)nc2ccccc12 13915799 NJBAKXDOLUIMFA-SNVBAGLBSA-N 260.341 2.175 0 1 CEAF COc1ccc(CN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 341433 MYKSRFWCOVNBSY-IKARSPCKSA-N 283.327 2.002 0 1 CEAF CCN1C(=N)N(C)/C(=C\c2c[nH]c3ccccc23)C1=O 53297998 ZETKICHIMHKHIO-AWFGBBRASA-N 268.320 2.237 0 1 CEAF CCNC(=O)N1Cc2cc(-c3c[nH]nc3C3CC3)cnc2C1 103297399 JNWFZQZGJWEPFC-UHFFFAOYSA-N 297.362 2.394 0 1 CEAF CC1=C2C[C@@H]3C(C)(C)CC[C@H](O)[C@]3(C)C[C@@]2(O)OC1=O 2356508446 XCZOLMSEKNEVSJ-NOXHYTERSA-N 280.364 2.146 0 1 CEAF OCC[C@@H]1CN(C2CCSCC2)CCN1C1CCCC1 20905468 IZQOHXHIIDOEJF-MRXNPFEDSA-N 298.496 2.193 0 3 CEAF O=C(O)c1c(O)c(=O)[nH]c2cc(Cl)cc(Cl)c12 27556928 FYMAVFPHFBYNNM-UHFFFAOYSA-N 274.059 2.239 0 1 CEAF CC(C)CC[C@]1(c2ccc(N)cc2)CCC(=O)NC1=O 28769315 FSQVFORGYDYVOK-MRXNPFEDSA-N 274.364 2.379 0 1 CEAF Cc1ccnc(NCCSc2nnc(C)s2)n1 32573294 VCHRGWYMRSFNBN-UHFFFAOYSA-N 267.383 2.149 0 1 CEAF CN(C)C(=O)Oc1ccc([C@H](O)CNC(C)(C)C)cc1 1911577774 FPSXCJJWBICNLV-CYBMUJFWSA-N 280.368 2.169 0 1 CEAF COc1cnc(-c2nc3cc(N)c(N)cc3[nH]2)cc1Cl 587064084 AFZMOQAMRXHCSO-UHFFFAOYSA-N 289.726 2.451 0 1 CEAF Cc1cc2nc([C@@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2cc1Cl 587970907 OLUDHODUNWTTBT-ILWJIGKKSA-N 294.694 2.024 0 1 CEAF COc1ccc(Cc2nc3ccc(C(N)=O)cc3[nH]2)c(F)c1 587148485 IKOLJVCERHCSAI-UHFFFAOYSA-N 299.305 2.400 0 1 CEAF Cc1ccc(CCc2nc3cccc(C(N)=O)c3[nH]2)cc1N 587250786 PLZSDIOOIWVUIN-UHFFFAOYSA-N 294.358 2.338 0 1 CEAF COc1cc(-c2nc3cc[nH]c(=N)c3[nH]2)cc(Cl)c1O 587046586 XGHUVOWYVZOAMB-UHFFFAOYSA-N 290.710 2.405 0 1 CEAF CCCc1c(O)ccc2c1OC1(CC2=O)CC(N)C1 587472320 GLAIMYVPJDIMIX-UHFFFAOYSA-N 261.321 2.170 0 1 CEAF Oc1cccc(NC2=CC=N[C@@H]3N[C@@H]4C=CC=C[C@@H]4[C@@H]23)c1 914431464 YLLRPQWLASQXSI-HDEZJCGLSA-N 279.343 2.429 0 1 CEAF Fc1cccc(-c2cnnc(N3CCSCC3)n2)c1 12613026 AXBGPCGDMFDNNE-UHFFFAOYSA-N 276.340 2.231 0 1 CEAF CCOC(=O)c1cc(N2CCN(C)CC2)nc2ccccc12 13644308 YTEKMHOIDSZTLQ-UHFFFAOYSA-N 299.374 2.163 0 1 CEAF O=C(NO)c1ccc2[nH]nc(-c3ccc(F)cc3)c2c1 164765634 BULLKAFFJXXHMT-UHFFFAOYSA-N 271.251 2.488 0 1 CEAF CC(=O)Nc1ccc2c(-c3cncnc3)ccnc2c1O 1857546011 HCHNYZNDKFBDAK-UHFFFAOYSA-N 280.287 2.356 0 1 CEAF COc1ccc2c(=O)n(C)c(=S)sc2c1OC 58592476 GQSCDKJMVQBKSC-UHFFFAOYSA-N 269.347 2.347 0 1 CEAF COc1cc2c(cc1O)N=C[C@@H]1CC(=C(F)F)CN1C2=O 28383160 WFEGXVMZZWDSOK-QMMMGPOBSA-N 294.257 2.482 0 1 CEAF CCSc1nc2cc(OC)c(OC)cc2c(=O)o1 27548083 KBXOLEQEDIJJDD-UHFFFAOYSA-N 267.306 2.317 0 1 CEAF O[C@@H]1c2cc(Cl)ccc2OC[C@@H]1n1ccnc1 27332187 ZDSBZDKEOGSOHL-CMPLNLGQSA-N 250.685 2.204 0 1 CEAF CCN(CC)C(=O)[C@@]1(c2ccc(Cl)s2)C[C@H]1CN 29043074 LLAFUUNOXYVHHL-ZANVPECISA-N 286.828 2.486 0 1 CEAF Cc1sc2nc3ccc(C(=O)O)cn3c(=O)c2c1C 27999903 PKGBWXCJGQPLRR-UHFFFAOYSA-N 274.301 2.224 0 1 CEAF C[C@@H]1C(=O)C[C@H](O)C(C)(C)[C@]12CC=C(CO)CC2 2356714758 IVAZEZHNXPTPQF-DGFSRKRXSA-N 252.354 2.071 0 1 CEAF O=C(O)[C@@H]1C=C(c2ccc(Cl)cc2Cl)NO1 79599199 LHNLAPBJZFONKD-VIFPVBQESA-N 260.076 2.322 0 1 CEAF CC(C)c1cc(-c2ccc3c(N)[nH]nc3c2)nc(N)n1 71329897 VBJULRMRDQBSIN-UHFFFAOYSA-N 268.324 2.308 0 1 CEAF O=C(Nc1cccc(-c2ccccc2)c1)OC[C@@H](O)CO 70463149 IRNRIJXCXKUAKF-HNNXBMFYSA-N 287.315 2.255 0 1 CEAF COC[C@@]1(O)[C@@]23[C@H](O)CC[C@@H]2C=C[C@@H]2C[C@@]1(C)C(C)(C)[C@@H]23 85545589 RANKACWCUPIJMQ-SZTCTYMJSA-N 292.419 2.373 0 1 CEAF biogenic,in-vitro COc1ccc(C[C@@H](O)[C@@H](O)Cc2ccccc2)cc1 95560260 AAHDDCQTUNLWHZ-DLBZAZTESA-N 272.344 2.202 0 1 CEAF COc1cc2c3c(c1)O[C@](C)(CC1COC1)[C@@H](C2)C3=O 587454404 UAKHKKVMRACHTM-BLLLJJGKSA-N 274.316 2.238 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)CC[C@@H](C(F)F)CC3 587368662 UQTJBYWGMRIEPP-LURJTMIESA-N 281.262 2.196 0 1 CEAF COc1cc2c3c(c1)O[C@](C)([C@H](C)CC(=O)O)[C@@H](C2)C3=O 587447580 SSMIXBTXCAYZSJ-OEODGHQXSA-N 290.315 2.312 0 1 CEAF N[C@@H](c1ccsc1)c1nc2ccc([C@H](N)N=O)cc2[nH]1 587025031 IKHKDMKUOFMEPT-NWDGAFQWSA-N 287.348 2.396 0 1 CEAF CC(C)(C)c1ccc2nc([C@H](O)C(C)(C)CO)[nH]c2n1 586900610 HNTFZPOGFYCXHV-NSHDSACASA-N 277.368 2.307 0 1 CEAF O=C(O)CCCn1cc2c(n1)-c1cc(F)ccc1OC2 957653428 JNCGBNRMUFYSFY-UHFFFAOYSA-N 276.267 2.446 0 1 CEAF Cc1cnc(N2CCc3ccccc3C2)cc1NCCO 13488080 CLOBRFOJYSYUJF-UHFFFAOYSA-N 283.375 2.357 0 1 CEAF CNC(=O)C(=O)CCCCCCC(=O)Nc1ccccc1 13553330 QXLCVRBODZVSGV-UHFFFAOYSA-N 290.363 2.281 0 1 CEAF CC1=C2[C@H](C[C@@H]3CCC[C@H](C)[C@]3(C)[C@@H]2O)OC1=O 14450734 YDCNBSJHGGIZNP-JHSUYXJUSA-N 250.338 2.435 0 1 CEAF endogenous,in-man Cn1cc[n+](COCC2CCCCC2)c1CN=O 169712994 QNYCESGYNITNMF-UHFFFAOYSA-N 252.338 2.133 0 1 CEAF NCCN1C(=O)c2ccccc2[C@H]1c1nc2ccccc2[nH]1 205863252 KJDQKTJIAVCOLA-HNNXBMFYSA-N 292.342 2.067 0 3 CEAF CC(C)NC[C@@H](O)COc1cccc2cc(O)ccc12 26837665 LMAJNTFMXMHOBQ-CQSZACIVSA-N 275.348 2.283 0 1 CEAF CC[C@H]1CCCCN1CCCNc1ncnc2[nH]cnc12 2719644 YZJWNNXESUDQMA-LBPRGKRZSA-N 288.399 2.419 0 1 CEAF Cc1nc2ccccc2n2c(O)c(CC(=O)O)cc12 6553506 FONFTLOPBJYBRD-UHFFFAOYSA-N 256.261 2.129 0 1 CEAF Cc1nc2ccccc2c2c1C(=O)N(C[C@@H]1CCCO1)C2=O 8661219 ZTGBRPIHBMEZIH-NSHDSACASA-N 296.326 2.318 0 1 CEAF CN1[C@H]2CC[C@H]1CC(OC(=O)c1cccc3c1OCC3)C2 101273497 OSISFBUDHRSKNM-STQMWFEESA-N 287.359 2.404 0 1 CEAF Cc1ccc([C@@H]2C[C@H]3C[C@H]4OC(=O)[C@H]2[C@H]4N3C)cc1 100861813 MSYSJNYWJVZRGL-AHDPXTMNSA-N 257.333 2.097 0 1 CEAF O[C@H]1c2cc(Cl)ccc2OC[C@H]1n1ccnc1 27332190 ZDSBZDKEOGSOHL-PWSUYJOCSA-N 250.685 2.204 0 1 CEAF CN(C)CCCNC(=O)c1nc2cccc3cccc([nH]1)c32 26182000 MDIOMHYPZJIKGR-UHFFFAOYSA-N 296.374 2.398 0 1 CEAF COc1cc(O)c2c(c1C)[C@@](C)([C@H](C)OC(C)=O)OC2=O 2356631091 OUUXKHKKSVDNRE-VXJOIVPMSA-N 294.303 2.046 0 1 CEAF C[C@H](O)C=CC[C@H]1C(=O)CC[C@H]1CCCC(=O)O 2356742080 PXFGJCCEZSDTQK-QJPTWQEYSA-N 254.326 2.164 0 1 CEAF CC1=CC[C@H](C(C)=C[C@H](O)[C@H](O)C(C)(C)O)CC1 2356781106 AKKKUKIATLHYKF-IHRRRGAJSA-N 254.370 2.172 0 1 CEAF O=C1Nc2ccc(F)cc2[C@]1(O)c1cc(Cl)ccc1O 29308037 UFYOBNDUZPCQQX-AWEZNQCLSA-N 293.681 2.373 0 1 CEAF O=C(CNO)Cc1c[nH]c2ccc(Br)cc12 36159932 NCQVYDGJNIWPOA-UHFFFAOYSA-N 283.125 2.021 0 1 CEAF CSc1c2c(c(C[C@H](C)N)c3c1OCC3)CCO2 40834225 QFWFDIPLJVMAFN-QMMMGPOBSA-N 265.378 2.168 0 1 CEAF CCC[C@H](O)C[C@@H]1Cc2cc(OC)cc(O)c2C(=O)O1 49049800 PYCBCEHPDCTJMX-JQWIXIFHSA-N 280.320 2.033 0 1 CEAF CCOP(=O)(OCC)c1cccc(NCC(=O)O)c1 40953640 XZVJYKQKUYVYIY-UHFFFAOYSA-N 287.252 2.075 0 1 CEAF CCOC(=O)c1cnc2c(C)c(-c3ccccc3)[nH]n2c1=O 96014344 DVXPSCPBKPUDFJ-UHFFFAOYSA-N 297.314 2.175 0 3 CEAF Nc1nc2c(s1)CCOc1cc3c(cc1-2)OCO3 96905939 GGVOUROCVHWVPU-UHFFFAOYSA-N 262.290 2.056 0 1 CEAF CC(C)=C1C[C@@]23O[C@]1(O)C=C(CO)[C@@H]2CC[C@@H]3C 473135458 QBQHMGYWUZTYDD-HQRZJTNHSA-N 250.338 2.149 0 1 CEAF CCN(CC)C[C@H](O)Cn1cc(C(=O)O)c2ccccc21 299862641 JZGUHPFQSABXEO-LBPRGKRZSA-N 290.363 2.042 0 1 CEAF CCNC(=O)N1C(=O)C[C@@H]1Sc1ccc(F)cc1F 299870574 WLLJJZWHKZBJRQ-NSHDSACASA-N 286.303 2.345 0 1 CEAF CCOCc1nc(O)c2c(C)nn(-c3ccccc3)c2n1 653817019 VEBNIPFYFNFOLB-UHFFFAOYSA-N 284.319 2.366 0 1 CEAF O=C(O)[C@H]1C(c2nc3cc4ccccc4cc3[nH]2)[C@@H]1C(=O)O 587969846 ANHGWGCSVVYHCF-STQMWFEESA-N 296.282 2.215 0 1 CEAF CC1(C)COc2c(-c3nc4c(O)nc(O)nc4[nH]3)cccc21 586911922 MJTLICHXTRTIMH-UHFFFAOYSA-N 298.302 2.101 0 1 CEAF O=C(CCc1nc2cnncc2[nH]1)Nc1cccc(F)c1 587164115 ZGWSJLBAZQKKJU-UHFFFAOYSA-N 285.282 2.063 0 1 CEAF CN(C)C(=O)c1ccc2nc(C3=COCC3)[nH]c2c1 586911878 AKOPSMVQGXZORC-UHFFFAOYSA-N 257.293 2.026 0 1 CEAF C[C@@H](Cc1nc2cc(Br)ncc2[nH]1)N(C)C 587192630 XDVBMKVCBFPTTN-ZETCQYMHSA-N 283.173 2.213 0 1 CEAF C[C@H](CCc1nc2cc(F)cc(C(=O)O)c2[nH]1)CC(=O)O 587962229 BQRSPQFNMGXTTK-SSDOTTSWSA-N 294.282 2.444 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@@H]1NC=Cn3cccc31)O2 587393531 INSLRSMZOHPVBZ-HZPDHXFCSA-N 295.342 2.485 0 1 CEAF CC(=O)NCC[C@H]1C(=O)Nc2ccc(Br)cc21 1772573712 HFLIJJYKVANWFW-SECBINFHSA-N 297.152 2.011 0 1 CEAF COc1cccc(C[C@@]2(C)SC(=O)[C@@H](C)C2=O)c1 169717809 GQPBGPCSFIBSOP-LKFCYVNXSA-N 264.346 2.475 0 1 CEAF Cc1ccc2nc3n(c2c1)C[C@@]1(CN2CCC1CC2)O3 1857639436 RHRREOBZRURQPS-MRXNPFEDSA-N 269.348 2.202 0 1 CEAF CC(C)(C)Sc1cccc(OS(C)(=O)=O)n1 103179412 VNOLHSCCZKZXID-UHFFFAOYSA-N 261.368 2.311 0 1 CEAF CN1C(=N)N=C(O)/C1=C\c1c[nH]c2cc(F)ccc12 53298347 QIJXGYMAZUAQRB-NYYWCZLTSA-N 258.256 2.485 0 1 CEAF CCOc1ccc(OCC)c(NC(=S)NC(C)=O)c1 103218966 LJYVWEQFCQGURN-UHFFFAOYSA-N 282.365 2.317 0 1 CEAF O=C(O)[C@@H]1CCc2cc(Cn3ccnc3)ccc2C1 28764072 GBARZHOIFLXOCT-CQSZACIVSA-N 256.305 2.121 0 1 CEAF COc1ccc2oc(=O)n(Cc3cccc(O)c3)c2c1 64539904 JJYVEZRGSFAAOF-UHFFFAOYSA-N 271.272 2.357 0 1 CEAF NC[C@H]1C[C@@]1(C(=O)N1CCCCCC1)c1ccccc1 29128096 PZVMCTLCQFNWSD-NVXWUHKLSA-N 272.392 2.306 0 1 CEAF COC(=O)/C(C)=C/[C@H](C)C[C@@H](C)C[C@@](C)(O)[C@@H](C)O 169358050 CKWFXHNQQBEUKJ-ZWUHYDJDSA-N 272.385 2.290 0 1 CEAF COc1cc(OC)c2c(=O)cc(CCCC(=O)O)oc2c1 2356644732 ROAAEUSPGMZMOV-UHFFFAOYSA-N 292.287 2.218 0 1 CEAF CN1N=C(/C=C/c2ccc3c(c2)OCCO3)CCC1=O 40429989 GNOZEHBLNKPXCS-DUXPYHPUSA-N 272.304 2.079 0 1 CEAF O=C(CCN(CCO)Cc1ccccc1)c1ccncc1 45355151 CXFXDANHHQJRSN-UHFFFAOYSA-N 284.359 2.149 0 1 CEAF CC(=O)O[C@H]1C[C@@H](C)[C@H](CO)C2=C1C(C)(C)C[C@]2(C)CO 40917640 FRALJFKQFNTSAY-FIHUPRISSA-N 296.407 2.292 0 1 CEAF Cc1cc(C(C)C)nnc1N1CCN(c2ncccn2)CC1 95574376 ZZUFCOQJJLPBKY-UHFFFAOYSA-N 298.394 2.025 0 1 CEAF O=[n+]1nc(NC2CCCCC2)n(O)c2ccc(F)cc21 95578891 YZTVAXICSIIIFV-UHFFFAOYSA-N 279.295 2.072 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)[C@@H](c1ccccc1)C3 587562033 NWEXMGMSBKESMN-SNVBAGLBSA-N 265.272 2.124 0 1 CEAF C[C@@H](O)c1ncc(-c2nc3ccc(C(=O)O)cc3[nH]2)s1 587022752 WUDVJUOAVWJAGN-ZCFIWIBFSA-N 289.316 2.438 0 1 CEAF COC(=O)Nc1nc2cc(C(=O)OC(C)C)ccc2[nH]1 13212030 PJWQZGDDVJNFLA-UHFFFAOYSA-N 277.280 2.306 0 1 CEAF CCOC(=O)c1cn2c3c(nc(O)c2n1)-c1ccccc1C3 22525 IIMLLMNKDACERY-UHFFFAOYSA-N 295.298 2.183 0 1 CEAF CN(C)C(=O)[C@@]1(C)CON=C1c1ccc(Cl)cc1 769252 WBBJQKGGTKPGKQ-ZDUSSCGKSA-N 266.728 2.169 0 1 CEAF Cc1cc2cc3c(cc2nc1SCC(=O)O)OCCO3 4092544 BNUPRNUEFJBLCM-UHFFFAOYSA-N 291.328 2.491 0 3 CEAF O=[S@](Cc1ccccc1)c1nnc(-c2cccnc2)o1 26646406 JHIUBCCQHGHSQC-FQEVSTJZSA-N 285.328 2.439 0 1 CEAF NC[C@H]1C[C@]1(C(=O)N1CCc2ccccc21)c1ccccc1 29047228 GAARSROYUMPZLY-APWZRJJASA-N 292.382 2.492 0 1 CEAF Cc1ccc(CO)cc1Nc1ncnc2onc(C)c12 21880590 ZKBXUBKMHAJDOE-UHFFFAOYSA-N 270.292 2.471 0 1 CEAF COc1ccc(C=CC(=O)N[C@@H]2CCN3CCC[C@H]23)cc1 2356575572 SBFIICJNXKHXND-HZPDHXFCSA-N 286.375 2.061 0 1 CEAF CCN1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)O 72114287 PTSWVRLNENYSPK-HWMZRRJGSA-N 294.439 2.436 0 1 CEAF Cc1cnc(N2C[C@@H](C)O[C@H](C)C2)nc1NCC1CC1 82202906 QSMFDRFQDCOZNH-VXGBXAGGSA-N 276.384 2.221 0 1 CEAF CC1=C2/C(=C\C(C)=C\CCC3=C[C@H]2OC3=O)OC1=O 238776144 ALHPETDJKFISPE-PERWZHRKSA-N 258.273 2.336 0 1 CEAF O[C@@]12[C@@H]3[C@H]4C[C@@H]5[C@@H]3[C@H]([C@H]3[C@H]5[C@@H]4[C@H]31)N2Cc1ccc(F)cc1 261192001 ZNCNRWUMNFNHSO-UHJYPXPSSA-N 283.346 2.086 0 1 CEAF Cc1c(C(N)=O)[nH]c2c1c(Br)cc1n[nH]cc12 587623104 KVVPKCOLWGCCMB-UHFFFAOYSA-N 293.124 2.214 0 1 CEAF O=S1(=O)CC[C@@H](n2nc3cc2Oc2ccc(F)cc2-3)C1 587876203 MJODLXNYTIEOLL-SECBINFHSA-N 294.307 2.155 0 1 CEAF O=C1c2ccc(O)cc2OC2(CNC2)[C@H]1c1ccc(F)cc1 587344179 GDLQSXUMNOCFPF-HNNXBMFYSA-N 299.301 2.232 0 1 CEAF N=c1cc2[nH]c(C(=O)CCc3ccccc3)nc2c[nH]1 587954264 LOXVLMQTYIAYNC-UHFFFAOYSA-N 266.304 2.186 0 1 CEAF COCC(=O)Cc1nc2cc(Cl)nc(Cl)c2[nH]1 587563850 XUHMGFSXBOTTAV-UHFFFAOYSA-N 274.107 2.023 0 1 CEAF OCCc1ccc2nc([C@H]3CC[C@@H](O)CC3)[nH]c2c1 586899915 WIHXMDOXEWHIOI-TXEJJXNPSA-N 260.337 2.116 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@H]1OC1(C)C)O2 587407192 AQHTXGPKIQQKMK-DZGCQCFKSA-N 261.321 2.479 0 1 CEAF N=c1cc(-c2nc3ccnc(O)c3[nH]2)c2ccccc2[nH]1 587254327 RFXOBXZRJZXKSM-UHFFFAOYSA-N 277.287 2.291 0 1 CEAF O[C@@H](c1nc2c(F)cnc(Cl)c2[nH]1)C1CCOCC1 586914203 WKBAAQLBWDBHFJ-SNVBAGLBSA-N 285.706 2.210 0 1 CEAF COc1ncc(F)cc1-c1nc2cc(CCO)ccc2[nH]1 587176572 WKKCMHZPIQQMGK-UHFFFAOYSA-N 287.294 2.307 0 1 CEAF CC[C@]1(CC(=O)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442761 LKFJZTMRGVPKHH-BDJLRTHQSA-N 290.315 2.155 0 1 CEAF NCCCc1ccc(C(N)=O)cc1-c1ccc(F)cc1 1857599346 FFKNILBUBBHGJE-UHFFFAOYSA-N 272.323 2.483 0 1 CEAF Oc1ccc2nc(O)n(-c3nc4ccccc4[nH]3)c2c1 1772585542 VMXILDUBDMUMED-UHFFFAOYSA-N 266.260 2.313 0 1 CEAF COc1cccc2c1C[C@]1(CCCN1C(C)=O)CO2 13759915 TXPZOXUTTRNCSF-OAHLLOKOSA-N 261.321 2.011 0 1 CEAF CCOn1c2ccc(Cl)cc2c(=O)c2c(C)nn(C)c21 14959842 RBKWXIOJOZUIPX-UHFFFAOYSA-N 291.738 2.299 0 1 CEAF Cc1nc2c(c(N3CCN(C)CC3)n1)Cc1ccccc1-2 1857287 NNDCHRMSKBOASE-UHFFFAOYSA-N 280.375 2.108 0 1 CEAF O[C@@H](COc1ccc(F)cc1)Cn1nnc2ccccc21 2458562 VOBTYGMQQITKEL-GFCCVEGCSA-N 287.294 2.010 0 1 CEAF CC(C)O[C@H]1CC(C)(C)[C@@](O)(C=C[C@H](C)O)[C@@](C)(O)C1 2356406239 QZDXENLUTLICBF-SDADXPQNSA-N 286.412 2.019 0 1 CEAF OCc1ccc(-c2cnc3cnc(-c4cn[nH]c4)cn23)cc1 53295722 QSYMUIKQHRJXLL-UHFFFAOYSA-N 291.314 2.279 0 1 CEAF COC(=O)[C@@H]1[C@@H](c2ccc(N)cc2)C[C@@H]2CC[C@@H]1N2C 100739484 NFYQZRCMOMKICY-LJISPDSOSA-N 274.364 2.008 0 1 CEAF CC(C)(C)c1cc(C(=O)N2CCOCC2)ccc1O 58631417 KPZLYGXXDVGCGM-UHFFFAOYSA-N 263.337 2.162 0 1 CEAF in-vitro CCCNC(=O)N1OC[C@H]2COc3ccccc3[C@H]21 62225443 FJAWHIHJOBMAGF-MFKMUULPSA-N 262.309 2.103 0 1 CEAF Cc1ccc(C(=O)C[C@@H](SCC(=O)O)C(=O)O)cc1C 28469591 FQDJNKNWOMEAGN-GFCCVEGCSA-N 296.344 2.147 0 1 CEAF C[C@]1(CO)CCC[C@@]2(C)[C@@H]1CC=C1CO[C@H](O)[C@@H]12 2356527574 ITHRNWHTTAXXMB-QMIVOQANSA-N 252.354 2.086 0 1 CEAF CN1C=CN(COCN2C=CC=C/C2=C\N=O)/C1=C/N=O 212554884 JKWXVBVCFMNSRA-QHKWOANTSA-N 289.295 2.195 0 1 CEAF NC(=O)C[S@@](=O)Cc1cccc(-c2ccccc2)c1 73294629 JNFPTZMMPNGWDK-LJQANCHMSA-N 273.357 2.088 0 1 CEAF Cc1cnc(N2C[C@H](C)O[C@H](C)C2)nc1NC(C)C 82202900 XGOBYAJXJAHJMD-TXEJJXNPSA-N 264.373 2.219 0 1 CEAF c1cn(C2CCCCC2)nc1OCCN1CCOCC1 95553872 BXLQXLMNUBDBRA-UHFFFAOYSA-N 279.384 2.099 0 1 CEAF N=c1[nH]c2nc(-c3ccc(Cl)nc3F)nc-2c(Cl)[nH]1 587177175 BBOAULYBRAEDSB-UHFFFAOYSA-N 299.096 2.225 0 1 CEAF COc1ccccc1CC(=O)c1nc2ncccc2[nH]1 587929232 HJZZTERVJPHCGG-UHFFFAOYSA-N 267.288 2.392 0 1 CEAF NC(=O)c1ccc2nc([C@H]3C[C@@H]3C(F)(F)F)[nH]c2c1 587093559 PAZPQOIKRZGBMH-BQBZGAKWSA-N 269.226 2.328 0 1 CEAF CN(C)[C@H](c1ccc(F)cc1)c1nc2c(N)ccnc2[nH]1 587164539 VRDLHYYSGMOOEJ-CYBMUJFWSA-N 285.326 2.330 0 1 CEAF C=C(NC(C)=O)c1nc2cnc3ccccc3c2[nH]1 587202232 BNVTZFYLWVTASX-UHFFFAOYSA-N 252.277 2.218 0 1 CEAF C[C@@H](Oc1ccccc1O)c1ccc2c(O)nc(O)nc2n1 587554710 JZEJEAVAXXGSIW-MRVPVSSYSA-N 299.286 2.282 0 1 CEAF CCN(CC)[C@H]1CCCc2cc3c(O)nc(O)nc3nc21 587369567 KYKPUELYNAILTK-NSHDSACASA-N 288.351 2.155 0 1 CEAF O=c1cc(SCc2ccccn2)nc2ccccn12 1772642602 BPQHMBSDSOMOQL-UHFFFAOYSA-N 269.329 2.382 0 1 CEAF O=C(O)c1cc(NCc2ccccc2)cc(C(=O)O)n1 1772603762 PKFWQEQAUZQJPU-UHFFFAOYSA-N 272.260 2.090 0 1 CEAF C[C@H](O)c1ccncc1-c1cnc2c(c1)CCCN2C(N)=O 1772574827 ZSGAJNOIMVYURT-JTQLQIEISA-N 298.346 2.028 0 1 CEAF CCN1CC[C@@]2(C)c3cc(OC(=O)NC)ccc3C[C@H]12 13453871 VXTBWKBREFKYDA-HOCLYGCPSA-N 274.364 2.313 0 1 CEAF COc1cc2c(cc1O)CCN1CC=C3C=C[C@@H](OC)C[C@]321 15203676 BDIVMECULLJBMU-KDOFPFPSSA-N 299.370 2.369 0 1 CEAF COC(=O)/C=C/CNC(=O)c1ccc([C@H]2CCCO2)s1 169345866 JONXZCWGCGGMLP-JYBNPQIESA-N 295.360 2.059 0 1 CEAF COc1c2c(cc3c1C(=O)[C@H]1O[C@H]3[C@@H](C)[C@H]1C)OCO2 2356408036 SJEQKQYWTJTDJT-JVQMOBQVSA-N 276.288 2.332 0 1 CEAF CCOC(=O)[C@]1(C)CCN1C(=O)c1ccccc1C 61905852 AJHJIPWILYLQHN-HNNXBMFYSA-N 261.321 2.163 0 3 CEAF CC[C@H](c1c[nH]c2ccccc12)[C@@H]1OC(NC)=NC1=O 28769807 YMFGKOBEUITLQD-RNCFNFMXSA-N 271.320 2.162 0 1 CEAF CC(C)[C@]1(O)C=C2[C@H](CC[C@]2(C)O)[C@@](C)(O)CC1 2356464729 AWHFDICMLWAOHN-CYUUQNCZSA-N 254.370 2.006 0 1 CEAF COC(=O)C[C@@](C)(O)C=C[C@@H](CCC(C)=O)C(C)C 2356581272 QKMRLNALOSVLPT-HIFRSBDPSA-N 270.369 2.498 0 1 CEAF COC=C(C(=O)OC)[C@@H](C)[C@H](O)C=Cc1ccccc1 2356652818 REMSURQDUDTWHG-IUODEOHRSA-N 276.332 2.400 0 1 CEAF CNc1cncc(-c2ccc(CN3CCOCC3)cc2)n1 61896019 MCUKCHFMXIGGQK-UHFFFAOYSA-N 284.363 2.018 0 3 CEAF N[C@H]1CSCON2CCc3c([nH]c4ccccc34)[C@@H]12 3599997 SFAMFXNCPDEYGA-SMDDNHRTSA-N 275.377 2.030 0 1 CEAF biogenic CCOC(=O)C[C@@H](C)Nc1nc(N2CCCC2)ncc1C 82212838 DMWFAWRWHJJRSV-GFCCVEGCSA-N 292.383 2.139 0 1 CEAF Oc1ccc(Nc2nc(Cl)nc3[nH]cnc23)cc1 40937011 VHUGOHZIGGJTGX-UHFFFAOYSA-N 261.672 2.456 0 1 CEAF CN1C[C@H]2CC[C@@H]1[C@@H](CNC(=O)c1ccc(F)cc1)C2 195524378 HBZPQTWKJIXHHX-NJZAAPMLSA-N 276.355 2.286 0 1 CEAF CC[C@H]1C/C=C\C[C@H](CC)NC(=O)[C@@H](C)CC(=O)N1 95664214 KQFLHALIRPSVNP-MGTGEQGZSA-N 266.385 2.152 0 1 CEAF Fc1ccc2c(c1)C[C@@H](c1nc3cncnc3[nH]1)O2 587173709 HGKQZPVFOWGZAN-NSHDSACASA-N 256.240 2.168 0 1 CEAF CCC(=O)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587446108 UCWWCKKJVPEFEJ-BMIGLBTASA-N 260.289 2.180 0 1 CEAF COc1cc2c3c(c1)O[C@@](C(=O)O)(C(C)(C)C)[C@@H](C2)C3=O 587448188 ZZSAQRBHFDEZBK-QFYYESIMSA-N 290.315 2.312 0 1 CEAF COC[C@@H](C)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444118 YHVLKTTVIQAYRB-VYROHLMNSA-N 276.332 2.484 0 1 CEAF O=C1c2ccoc2CC[C@@H]1Cc1nc2ccnc(O)c2[nH]1 586907093 KDCWPQOIGGQUCB-MRVPVSSYSA-N 283.287 2.244 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(C)cnn1C)O2 587391698 OHPLFMGYFYTAHL-CYBMUJFWSA-N 271.320 2.326 0 1 CEAF N=c1cc2nc(C3(c4ccc(O)cc4)CC3)[nH]c2c[nH]1 586897988 DCYZFMOHCZMXLE-UHFFFAOYSA-N 266.304 2.156 0 1 CEAF COCC(=O)Cc1nc2cccc(C(F)(F)F)c2[nH]1 587563099 LPALYHMGQOUAMK-UHFFFAOYSA-N 272.226 2.340 0 1 CEAF Cc1ccc2[nH]c(-c3ccc(NC(N)=O)cc3)nc2n1 587243238 HJEBPOTVMARTDT-UHFFFAOYSA-N 267.292 2.424 0 1 CEAF Oc1ncnc2[nH]c([C@H]3C[C@@]34CCc3ccccc34)nc12 586891131 SUQFQNHTHCOJFV-BDJLRTHQSA-N 278.315 2.430 0 1 CEAF O=C(O)CN1N/C(=C/c2ccccc2)c2ccccc2C1=O 957698207 LJWOWVBZOLWQPX-XNTDXEJSSA-N 294.310 2.230 0 1 CEAF CCOC(=O)Nc1ccc2ncc(-c3cccnc3)n2n1 1772587899 CEIVAPWZRJLAEW-UHFFFAOYSA-N 283.291 2.360 0 1 CEAF CCN1c2ncccc2-c2nncn2-c2cccnc21 5841697 IBZBLAYNEHENJS-UHFFFAOYSA-N 264.292 2.196 0 1 CEAF Cc1ccc(C(=O)NC2=N[C@@H](CC(C)C)CC(=O)N2)cc1 6817775 QLYGLCQZTHZWOS-ZDUSSCGKSA-N 287.363 2.015 0 1 CEAF COc1cccc(COc2cccc3nc(N)nc(N)c23)c1 28971300 UHBNMMXLOOEQDN-UHFFFAOYSA-N 296.330 2.382 0 1 CEAF CO[C@H]1C2=C(C)C(=O)O[C@@H]2C[C@@H]2CC[C@@H](O)[C@@H](C)[C@]21C 100829337 OBOOZVIHEDVWHF-DQKKEIDTSA-N 280.364 2.060 0 1 CEAF endogenous,in-man C[C@@H](COc1ccccc1)NC[C@H](O)c1ccc(O)cc1 26725191 DRIXYVOPANOMAC-GUYCJALGSA-N 287.359 2.483 0 1 CEAF CN(C)CCNC(=O)c1cccc2c1Oc1ncccc1O2 26579176 JLMHBVMWLQVXKP-UHFFFAOYSA-N 299.330 2.271 0 1 CEAF Oc1nc2nonc2nc1-c1cccc(C(F)(F)F)c1 26845168 GTFJJPQLPPSAPO-UHFFFAOYSA-N 282.181 2.404 0 1 CEAF CC1(C)CC[C@H](O)[C@]2(C)[C@@H]3COC(=O)[C@H]3CC[C@H]12 2356605728 OWPKMRIEVNPBGG-MVIRXUPPSA-N 252.354 2.373 0 1 CEAF CC(=O)S[C@@H](C)C(=O)N(CC(=O)O)c1ccc(C)cc1 27879040 PHZOHKSHNMTVJK-JTQLQIEISA-N 295.360 2.081 0 1 CEAF CC[C@@H](C)Oc1cc(NC(C)=O)c(N)cc1C(=O)OC 40836363 YMWXWRYGPGVWRK-MRVPVSSYSA-N 280.324 2.191 0 1 CEAF CC[C@H](C)n1c(Br)nc2c(N)ncnc21 40836621 HDNHXVSBLXMYPH-YFKPBYRVSA-N 270.134 2.142 0 1 CEAF in-vivo COc1cc2c(cc1OC)[C@@H](CC(=O)N(C)C)CC2 40393626 YAJKRGZGIOAXOH-LLVKDONJSA-N 263.337 2.212 0 1 CEAF COC1=CC(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2C1 40379807 PMLJNESHDRTSGS-CYBMUJFWSA-N 289.331 2.064 0 1 CEAF NCCC[C@H](Cc1cn([C@H]2C[C@H]3CC[C@@H]2C3)cn1)C(=O)O 144081824 MSFPTFZXHMPOFF-JLNYLFASSA-N 291.395 2.226 0 1 CEAF COc1ccc(-c2c(CO)n(C)c3ncccc23)cn1 299819148 DABYFGGFYXCJGN-UHFFFAOYSA-N 269.304 2.136 0 1 CEAF CSC(=Cc1ccc2c(O)nc(O)nc2n1)SC 587562490 BVZSZRGCLXTSAN-UHFFFAOYSA-N 281.362 2.460 0 1 CEAF C[C@@H]1C(=O)CC[C@@H]1Cc1nc2cnc(C(F)(F)F)[nH]c-2n1 587963931 WDLMFJVXZXBWEY-NKWVEPMBSA-N 298.268 2.481 0 1 CEAF COc1ccc([C@@H](O)[C@@H](C)c2nc3cc(=N)[nH]cc3[nH]2)cc1 587938173 UHCOEKOOOJJLJH-PSLIRLAXSA-N 298.346 2.216 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)CCc1ccccc1C3 587562219 SGCBYFBNICGCQP-UHFFFAOYSA-N 279.299 2.125 0 1 CEAF Cc1cc2c(cc1F)[C@@]([C@H](C)N)(C(F)(F)F)NCC2 962085870 AVRKMOSPNNKWBV-UFBFGSQYSA-N 276.277 2.385 0 1 CEAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@H]([C@@H]2CCSC2)N1 962927167 ZYODMRUNOFUZAG-SUZMYJTESA-N 281.352 2.219 0 1 CEAF CN1C=CN(COCN2C=CC=CC2=CN=O)C1=CN=O 1857596886 JKWXVBVCFMNSRA-UHFFFAOYSA-N 289.295 2.195 0 1 CEAF Fc1cc(F)c(F)c([C@H]2NCCc3nc[nH]c32)c1F 1857620479 CAIUDRSWRWMTCV-GFCCVEGCSA-N 271.217 2.201 0 1 CEAF Oc1ccccc1C1=N[C@H](Cc2cnc[nH]2)CS1 1857763062 AGJYNAQBTFSPHI-SNVBAGLBSA-N 259.334 2.220 0 1 CEAF COC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@H]1c1ccc(OC)cc1)N2C 169714233 GNESBMMZVPTREH-TUUVXOQKSA-N 289.375 2.435 0 1 CEAF CCN=c1[nH]cc2c(=O)n(-c3ccc(Cl)cc3)cc-2[nH]1 1857612378 WMJHJIPFOZOLGZ-UHFFFAOYSA-N 288.738 2.173 0 1 CEAF CCOC(=O)c1cc(OCC)c(C)c(O)c1C=O 2356434374 PGSABIKIMAVAJD-UHFFFAOYSA-N 252.266 2.089 0 1 CEAF c1ccc(CN[C@@]23O[C@@H]4[C@H]5[C@H]6C[C@H]([C@@H]7[C@H]6[C@@H]4[C@@H]72)[C@H]53)cc1 100659674 AVESFRBKERIICX-UNGKDEROSA-N 265.356 2.259 0 1 CEAF Cc1cc(N2C(=O)[C@H]3CCCN3[C@H]2c2ccccc2)no1 58047639 JZCACWOHRODOGV-UKRRQHHQSA-N 283.331 2.493 0 3 CEAF O=[S@](Cc1ccccc1)c1nnc(-c2ccncc2)o1 26644356 UQFQEDJOEZJKCH-FQEVSTJZSA-N 285.328 2.439 0 1 CEAF CCN(C)c1nc(Cc2c(F)cccc2F)c(C)c(=O)[nH]1 28866192 DOXWNJWEPGVTNF-UHFFFAOYSA-N 293.317 2.403 0 1 CEAF CO[C@H](C[C@@H](O)[C@H](C)C(=O)O)C(C)=Cc1csc(C)n1 2356508800 QKYGZBTYBVYKRC-ZWKOPEQDSA-N 299.392 2.342 0 1 CEAF Cc1c(C)c2c(c(C)c1O)S[C@H](CCC(N)=O)O2 29314786 HWNJQKUXXXVRSI-SNVBAGLBSA-N 267.350 2.394 0 1 CEAF CC(C)=CC=C[C@]1(C)C[C@](C)(O)[C@H](O)C[C@H]1CO 2356791744 IXLNMOAMISGNGX-YJNKXOJESA-N 254.370 2.029 0 1 CEAF Nc1nc(N)c2c(n1)NCCC(c1cccc(Cl)c1)=N2 29049580 BXYMXPKMWSCVJG-UHFFFAOYSA-N 288.742 2.231 0 1 CEAF O[C@@]1(Cc2ccc(F)cc2)c2ccccc2C2=NCCN21 28954070 SCDKGODFOWORKQ-KRWDZBQOSA-N 282.318 2.289 0 1 CEAF Clc1ccccc1Cc1ncc2c(n1)CCNCC2 71335238 MZFWITNMUUIKAS-UHFFFAOYSA-N 273.767 2.409 0 1 CEAF CCCCCCCCCCC(=O)N[C@H]1CNC1=O 218677876 JRIHWRPCNZLNLC-LBPRGKRZSA-N 254.374 2.132 0 1 CEAF CN1c2ccccc2[C@@]2(O)C(=O)[C@@]1(C)[C@@H]1CCC=C[C@H]12 198016589 FEFNMFNVMZYPEE-YLGOIMDESA-N 269.344 2.248 0 1 CEAF CC1(C)C[C@@H](O)c2c(cc(O)c3ccc(=O)oc23)O1 238770428 WWQXVXLXRABEDZ-SECBINFHSA-N 262.261 2.093 0 1 CEAF Cn1ccc2nc(/C=C/c3ccccc3)n(C)c2c1=O 95595563 WJNIBDCUTWSCGC-CMDGGOBGSA-N 265.316 2.442 0 1 CEAF COc1cccc(CN[C@@]23O[C@H]4[C@@H]5[C@H]6C[C@@H]([C@@H]7[C@@H]6[C@@H]4[C@@H]72)[C@H]53)c1 253673858 BVSAGBIUPBGQAE-DQCTZFCJSA-N 295.382 2.268 0 1 CEAF Oc1ncnc2[nH]c([C@H]3C[C@H]3c3cccc(F)c3)nc12 587161658 PDGMBRLBXDKNQV-UWVGGRQHSA-N 270.267 2.469 0 1 CEAF Cc1ccc2nc(-c3cc(N)cc(C(=O)O)c3)[nH]c2n1 587252026 UOOPEROLHYQPID-UHFFFAOYSA-N 268.276 2.214 0 1 CEAF COc1ccc(Cc2nc3cc(N)c(N)cc3[nH]2)cc1OC 587925678 GKYXEFQRTVPOPB-UHFFFAOYSA-N 298.346 2.335 0 1 CEAF O=C(O)COCc1nc2cc(Cl)c(F)c(F)c2[nH]1 587563204 PKSBZOZUHCOHAS-UHFFFAOYSA-N 276.626 2.096 0 1 CEAF COc1ccc([C@H]2NC(=S)N=C(C)[C@@H]2C(C)=O)cc1 169724641 BFKQGJLLYFERDF-CHWSQXEVSA-N 276.361 2.291 0 1 CEAF CCCCC[C@@H](C)CCC(=O)CC(=O)N[C@H]1CCOC1=O 25986963 JBOLYOUZDZUFBX-OCCSQVGLSA-N 297.395 2.374 0 1 CEAF CCc1c(OC)cc2c(c1O)C(=O)[C@H](C)[C@H](C)[C@@H]2O 2356324345 JFNNPGMHINACMO-DAROEXNTSA-N 264.321 2.465 0 1 CEAF COc1cccc(C(=O)c2cc(O)cc(C)c2O)c1O 2356324327 QHPKMMMSYHIHCT-UHFFFAOYSA-N 274.272 2.351 0 1 CEAF C[C@]12CCCCN1C[C@@H](c1cccc(O)n1)C[C@H]2CO 2356391715 AWGSAGNWUZDEOT-HEHGZKQESA-N 276.380 2.128 0 1 CEAF CC(C)N1C[C@@H]2C[C@H](CN(C(=O)c3ccc(N)cc3)C2)C1 100835457 IKTQKPNZZXKILN-KBPBESRZSA-N 287.407 2.071 0 1 CEAF Cc1c(O)c2cccnc2n(-c2ccccc2)c1=O 101250139 QYVSLGZXGSAQBH-UHFFFAOYSA-N 252.273 2.400 0 1 CEAF CC(C)n1nc(-c2ccc(O)cc2)c2c(N)ncnc21 8581886 KLQFKOVDEHUNHU-UHFFFAOYSA-N 269.308 2.362 0 1 CEAF c1ccc2c(OCCN3CCCCC3)ncnc2c1 103262379 CAFAYORMXYNMBY-UHFFFAOYSA-N 257.337 2.495 0 1 CEAF COC[C@]12Cc3ccc(O)cc3[C@@](C)(CC[C@H]1N)C2 100768728 OIWCGKHLZPNFSY-OWCLPIDISA-N 261.365 2.350 0 1 CEAF Cc1ccc(O[C@H](C)[C@@H](O)CNC(C)C)cc1C 28226863 BSIRVJWDMGEOHY-HIFRSBDPSA-N 251.370 2.430 0 1 CEAF C[C@H]1c2cccc(Cl)c2CCN1CC1=NCCN1 27708033 QWBYZJWEFABEMU-JTQLQIEISA-N 263.772 2.261 0 1 CEAF COC/C=C\[C@@]1(O)CCCC[C@@H]1CC(OC)OC 31899068 YKDKHHAHSCIGIF-LQGBBJIQSA-N 258.358 2.119 0 1 CEAF COc1cc(NC2(CCCN)CC2)c2ncccc2n1 28826044 JLPGJUPWLOOGRV-UHFFFAOYSA-N 272.352 2.322 0 1 CEAF N=C(N)Nc1nnc(-c2ccc(Cl)cc2)s1 28008280 YFDKAHJQIZUBEP-UHFFFAOYSA-N 253.718 2.164 0 1 CEAF COC[C@@H](C)C[C@@]1(O)C2=NCCCN2c2ccccc21 34243253 GMFLIHVOTIJJEJ-LRDDRELGSA-N 274.364 2.169 0 1 CEAF CC1=C2[C@H](C[C@H]3CCC[C@H](C)[C@@]3(C)[C@@H]2O)OC1=O 85508603 YDCNBSJHGGIZNP-WGGGYHPKSA-N 250.338 2.435 0 1 CEAF biogenic,in-vitro CCOC(=O)C[C@H](C)Nc1nc(N2CCCC2)ncc1C 82212839 DMWFAWRWHJJRSV-LBPRGKRZSA-N 292.383 2.139 0 1 CEAF Cc1cc(C(=O)O)c(O)c(C(=O)c2c(O)cccc2O)c1 238789050 KNTHDBSPDWUDHE-UHFFFAOYSA-N 288.255 2.041 0 1 CEAF CC(C)NC(=O)C(C)(C)N1CCN(C2CCCCC2)CC1 96271333 JUOBOZOPQHCZHN-UHFFFAOYSA-N 295.471 2.240 0 1 CEAF CCCCCN(C)C(=O)CN1CCNC2(CCCCC2)C1 96271320 YLZRQCPQKVBEQY-UHFFFAOYSA-N 295.471 2.243 0 1 CEAF COC(=O)c1ccnc2[nH]c(-c3occ4c3CCC4)nc12 586904845 CFZNMCBQDZYHNW-UHFFFAOYSA-N 283.287 2.493 0 1 CEAF NC(=O)c1cccc2nc(-c3occ4c3CCC4)[nH]c12 586904841 CFYMXBNFCSDFSR-UHFFFAOYSA-N 267.288 2.411 0 1 CEAF C[C@@H](F)[C@H](N)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587126007 UUMWOXNYDJFJDQ-MOFOKWOHSA-N 273.214 2.242 0 1 CEAF COc1cc2c3c(c1)O[C@](C)(c1nonc1C)[C@@H](C2)C3=O 587438110 MHURFKFFHUOTDM-BONVTDFDSA-N 286.287 2.049 0 1 CEAF Cc1cccc([C@H]2Cc3nc4nc(O)nc(O)c4cc32)c1 587562105 PVALLLZTFABHCN-SNVBAGLBSA-N 279.299 2.432 0 1 CEAF Cc1ccnc2[nH]c(-c3cccc(NC(N)=O)c3)nc12 587241890 KKIGZRLZSBAMJI-UHFFFAOYSA-N 267.292 2.424 0 1 CEAF COc1nccc2[nH]c(-c3ccc(N(C)C)cn3)nc12 587194507 HHEXQTKNZDFKPG-UHFFFAOYSA-N 269.308 2.095 0 1 CEAF COC(=O)Nc1ccc(-c2nc3ncncc3[nH]2)cc1 587244220 YKLWSNDIVWIWPA-UHFFFAOYSA-N 269.264 2.198 0 1 CEAF CN=[S@](=O)(NC)c1ccc(C(F)(F)F)cc1 1772614582 SVFBZQDUROSCOE-UHFFFAOYSA-N 252.261 2.297 0 1 CEAF COc1cccc2c1O[C@H]1C(=O)CC[C@H]3CN(C)CC[C@@]231 13831377 KMAIPMLMWLIYEX-GOPGUHFVSA-N 287.359 2.009 0 3 CEAF O=c1cccc2n1C[C@@H]1C[C@H]2CN(Cc2cccc(O)c2)C1 16672197 FPDBJVJJFLFFGA-CABCVRRESA-N 296.370 2.173 0 1 CEAF CC(=O)N(CCN)[C@@H](c1ccccc1)[C@@H](O)c1ccccc1 169344995 HSPPUPMSEWOCKX-ROUUACIJSA-N 298.386 2.269 0 1 CEAF CCOc1cccc(C(=O)Nc2ccc(C(=N)N)cc2)c1O 1857583207 OOGOBANMDCDQFM-UHFFFAOYSA-N 299.330 2.327 0 1 CEAF O[C@@H]1c2nonc2CC[C@H]1[C@H]1c2ccccc2-c2cncn21 1857619668 QUTNWXFWWQHIQE-XZJROXQQSA-N 294.314 2.132 0 1 CEAF O=c1[nH]c2cc(-n3cccc3)c(C(F)(F)F)cc2[nH]c1=O 18000 XWWKWPIMFBOKAY-UHFFFAOYSA-N 295.220 2.026 0 1 CEAF COc1cc2c3c(c1O)-c1ccccc1C[C@@H]3NC2=O 2356395977 ZFEWQVUVVIKNSD-NSHDSACASA-N 267.284 2.408 0 1 CEAF COCCNc1cc(-c2ccccc2CN(C)C)ncn1 4267217 FNOIWJKMPBIOGA-UHFFFAOYSA-N 286.379 2.264 0 1 CEAF Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(O)[C@@H](O)CC[C@H]12 2356351038 OKPUBHQTELTBJD-OVYGPGRDSA-N 274.360 2.334 0 1 CEAF COCCc1c(C)cc2c(c1C)C(=O)[C@](C)(CO)C2 6070294 IUNGVJZJUWPALI-INIZCTEOSA-N 262.349 2.230 0 1 CEAF NCc1cn(S(=O)(=O)c2ccccc2)c2ccccc12 28465353 WOMZUJKTJYYGFZ-UHFFFAOYSA-N 286.356 2.337 0 1 CEAF CCN(CC)C[C@H](c1ccccc1F)N1CCN(C)CC1 28527614 RWPANTLIFBQUPV-QGZVFWFLSA-N 293.430 2.456 0 1 CEAF CCc1nc(C)cn1-c1ccc(C2=NNC(=O)CC2)cc1 29210374 XYICAUUIDRUWQX-UHFFFAOYSA-N 282.347 2.357 0 1 CEAF c1c(CC2CCCCC2)nnn1CCCN1CCOCC1 66103665 PAQXZRYCWAAJQS-UHFFFAOYSA-N 292.427 2.123 0 1 CEAF C[C@H]1CSC(=O)[C@@H]2N(C1=O)C(C)(C)SC2(C)C 27886720 XAOYXMFOFWTGGV-YUMQZZPRSA-N 273.423 2.355 0 1 CEAF OC[C@@H](O)[C@H](C=Cc1ccc(O)cc1)c1ccc(O)cc1 2356507698 DVUXXXYVVWRAIA-IAGOWNOFSA-N 286.327 2.248 0 1 CEAF CCCCCC[C@@H]([C@H](C)O)n1cnc(C(=O)NC)c1 34633623 YJLUSLKEQDYBQT-AAEUAGOBSA-N 267.373 2.135 0 1 CEAF Cc1ccncc1-c1noc([C@@H]2CCCN(C)C2)n1 32576538 VCZUIXYAWWUTKK-LLVKDONJSA-N 258.325 2.249 0 1 CEAF C[C@H](Cc1nsc(Nc2ccccc2)n1)O[N+](=O)[O-] 82047178 JCUXUTDVHCEHNE-MRVPVSSYSA-N 280.309 2.421 0 1 CEAF CN1N=C(/C=C/c2ccc3c(c2)OCO3)CCC1=O 40956733 BEHPWTPJYAIXCG-DUXPYHPUSA-N 258.277 2.037 0 1 CEAF COc1cc2ccc(=O)oc2cc1OCCNC(C)C 95587831 HKBORSVIFNGRFY-UHFFFAOYSA-N 277.320 2.178 0 1 CEAF COc1cc2c(cc1O)OC[C@@H](c1ccc(O)cc1)C2=O 95620829 HEZSALBPROZVOO-LBPRGKRZSA-N 286.283 2.465 0 1 CEAF endogenous,in-man CC1=C[C@@H]2OC(=O)[C@@H](C)[C@H]2C[C@@H]2[C@@H]1CC[C@@]2(C)O 238776260 VXXBTAYXKXDHFM-VUZIRADBSA-N 250.338 2.291 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCc3c[nH]nc31)O2 587397118 SQUAEAVLHOIQQV-MRXNPFEDSA-N 283.331 2.497 0 1 CEAF Nc1c(-c2nc3cnncc3[nH]2)cnc2c(F)cccc12 587176764 QWAFSXCYCQMIAI-UHFFFAOYSA-N 280.266 2.289 0 1 CEAF COc1cc(OC)cc(-c2ccc3c(O)nc(O)nc3n2)c1 587558650 BLHNPWWCXJEWPF-UHFFFAOYSA-N 299.286 2.120 0 1 CEAF Nc1ccc(C(=O)CCc2nc3cc(F)cnc3[nH]2)cc1 587251240 DDFIVISUQDYLKY-UHFFFAOYSA-N 284.294 2.495 0 1 CEAF C[C@H](C(=O)O)c1ccc2cc(S(C)(=O)=O)ccc2c1 1857559707 XPNATLBDTWYQNM-VIFPVBQESA-N 278.329 2.431 0 1 CEAF Fc1cc(F)c(F)c([C@@H]2NCCc3nc[nH]c32)c1F 1857620480 CAIUDRSWRWMTCV-LBPRGKRZSA-N 271.217 2.201 0 1 CEAF COc1cc(O)c2c(c1)-c1oc(C)cc1[C@](C)(O)C2=O 1772593968 XLFSZABUFXTZTF-HNNXBMFYSA-N 274.272 2.373 0 1 CEAF CCC(=O)N1[C@@H](C(=O)O)CS[C@@H]1c1ccc(OC)cc1 5035991 MKUKLTJHODEZEY-DGCLKSJQSA-N 295.360 2.132 0 3 CEAF CCCOC(=O)c1[nH]c(CN)c(C(=O)OC(C)(C)C)c1C 13533475 OSUQYCJUPDUKEA-UHFFFAOYSA-N 296.367 2.304 0 1 CEAF CN(CCc1cn[nH]c1)Cc1nc(Cc2ccccc2)no1 13595364 DQWPVKINZWKQLR-UHFFFAOYSA-N 297.362 2.058 0 3 CEAF C[C@H]1C[C@@]23CCN(C)[C@@H](Cc4ccc(O)cc42)[C@@]3(C)O1 169347106 KOIWWLNSZWPHPI-UQCMEYCASA-N 273.376 2.458 0 1 CEAF CC(C)N(CC[C@@H](C(N)=O)c1ccccn1)C(C)C 27523337 HITWHTCUNLHAGE-CYBMUJFWSA-N 263.385 2.159 0 1 CEAF CCOC(=O)c1ccc(N[C@H](C)C(=O)OCC)cc1 29213776 MTZMDPYQDSJORW-SNVBAGLBSA-N 265.309 2.227 0 1 CEAF NC1=NC2(CCCCC2)N(c2ccccc2Cl)C(N)=N1 203637 VNJVTMWIQSKGCT-UHFFFAOYSA-N 291.786 2.450 0 1 CEAF CCNC[C@]1(C)[C@H]2CC[C@@H](C)[C@@]13C[C@@H](O)C(C(=O)O)=C3C2 2356366023 YAVYSCFWBRLOLV-QHQPWPDESA-N 293.407 2.184 0 1 CEAF COc1cc(O)cc(C)c1C[C@@]1(CO)C(=O)CC[C@@H]1C 2356323146 IVZGJEFGWCHYLK-ZBEGNZNMSA-N 278.348 2.229 0 1 CEAF CCCCNc1nccc(N[C@H]2CC[C@H](O)CC2)n1 103242267 TWOVQCHDPBWOKT-TXEJJXNPSA-N 264.373 2.404 0 1 CEAF N[C@H](CCCSc1cc(Cl)ccc1O)C(=O)O 26022010 VINRHUDJJGFJOJ-MRVPVSSYSA-N 275.757 2.330 0 1 CEAF C[C@@H]1CC(=O)O[C@H]1[C@]1(C)CC(=O)c2c(O)cccc2O1 2356713783 RXPYFUUEUAJUOB-BKQRNIBNSA-N 276.288 2.068 0 1 CEAF CCNC(=O)[C@@]1(C)CCCN1C(=O)c1c(F)cccc1F 61898619 LNVUFBUJGIHFLA-OAHLLOKOSA-N 296.317 2.096 0 3 CEAF O=C1c2ccccc2-c2c3c(cc4c2[C@@H]1NCC4)OCO3 136623152 PGYODQHPEOMMMH-HNNXBMFYSA-N 279.295 2.465 0 1 CEAF COC[C@@H]1C=C(c2ccc(Br)cc2)C(=O)O1 45386792 UIIZMTPJYQBXFS-JTQLQIEISA-N 283.121 2.404 0 1 CEAF Clc1ccccc1[C@H]1Cc2n[nH]c(-c3nnn[nH]3)c2C1 40977517 JAKPSLPISUPJQR-SSDOTTSWSA-N 286.726 2.126 0 1 CEAF COc1ccc2c3ccnc4c3n(c2c1O)C(=O)CC4 238772861 OCUZCJTWWISTKU-UHFFFAOYSA-N 268.272 2.490 0 1 CEAF Cn1c(=O)cc(N)c2cc(-c3cncs3)ccc21 299852945 ZSSLQHTYYXEMJM-UHFFFAOYSA-N 257.318 2.244 0 1 CEAF COCCOc1ccc(Cl)cc1[C@@H]1C[C@H]1CN 299853496 LPGDNRGPHQQRBN-GXSJLCMTSA-N 255.745 2.427 0 1 CEAF CNCCCc1cncc(CCc2cc(C)cc(N)n2)c1 584905758 YUXWMCKGSHXUGW-UHFFFAOYSA-N 284.407 2.304 0 1 CEAF in-vitro COc1cc2c3c(c1)O[C@]1(CCOC[C@H]1C)[C@@H](C2)C3=O 587452509 DMJMQXKXEYBVPK-ABYOOWDOSA-N 274.316 2.238 0 1 CEAF COc1cc2c3c(c1)O[C@]1(C[C@@H]4OCCC[C@@H]41)[C@@H](C2)C3=O 587450790 GLAKLBCJOAFMAL-GWIFVGGISA-N 286.327 2.380 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCc3n[nH]cc31)O2 587395419 CNMBHSUAGJZGFI-INIZCTEOSA-N 283.331 2.497 0 1 CEAF Oc1nccc2nc(CSc3nnc(S)s3)[nH]c12 587025193 JBBZCSURFIRNFH-UHFFFAOYSA-N 297.390 2.096 0 1 CEAF Nc1ccnc2[nH]c([C@]3(N)C[C@H]3c3ccccc3F)nc12 587157332 SNQLETAQBHIVJH-VFZGTOFNSA-N 283.310 2.021 0 1 CEAF Cc1cc(C)c2[nH]c(/C=C\S(C)(=O)=O)nc2c1 586928147 YHQDLFKSTNOGOH-PLNGDYQASA-N 250.323 2.195 0 1 CEAF CC[C@H]1OC=C[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)C1=O 587414521 VRYDFAIGOJDQQH-CZUORRHYSA-N 287.315 2.173 0 1 CEAF Cn1cc(-c2ncc(-c3nc4c(N)ccnc4[nH]3)s2)cn1 587021375 KBTMRVDMHLUBEV-UHFFFAOYSA-N 297.347 2.064 0 1 CEAF c1cncc(-c2ccc3ncnc(N4CCNCC4)c3c2)c1 4258472 YUUMQEVSHUDGRB-UHFFFAOYSA-N 291.358 2.101 0 1 CEAF O=C1c2ccccc2[C@]2(c3ccccc3)N1CC[S@]2=O 6582029 SUSRXUJHVADUOT-UZLBHIALSA-N 283.352 2.106 0 1 CEAF C[C@@H](Sc1cccc[n+]1[O-])C(=O)N[C@H]1CCCC[C@H]1C 7507416 BNZVOKGKAZGXFE-UPJWGTAASA-N 294.420 2.496 0 1 CEAF COC(=O)C1=C(O)/C(=C\c2ccc(O)c(OC)c2)N=C1C 101873186 LRXNWQQHRQQOGT-UXBLZVDNSA-N 289.287 2.201 0 1 CEAF C[C@@H]1CCC[C@]2(C)[C@@H](O)C[C@H](C(C)(C)O)[C@H]2C1=O 1911583672 GAZSGUHGMIRSEQ-JLPNCARGSA-N 254.370 2.150 0 1 CEAF Cc1ccc2c(n1)N(C)[C@@H](CO)CCN(C1CCCC1)C2 2356293865 LKSPLZWRCDOJTI-MRXNPFEDSA-N 289.423 2.335 0 1 CEAF Cc1c2nc(N)sc2c(C(=O)O)c2sc(N)nc12 27189974 LKGQDVDBXOUTOT-UHFFFAOYSA-N 280.334 2.077 0 1 CEAF COC(=O)[C@H](O)[C@@H](Oc1ccccc1)c1ccccc1 2356628015 FAZZQEIHRUNSEE-CABCVRRESA-N 272.300 2.341 0 1 CEAF NC[C@H](CCCCCc1ccccc1)c1nn[nH]n1 36143294 FNOIEMSMOHRSRH-ZDUSSCGKSA-N 259.357 2.045 0 1 CEAF O=C1CCC[C@H]2OC[C@H](Cc3c[nH]c4ccccc34)N12 135900066 YSZHYDWLUDRXGW-BLLLJJGKSA-N 270.332 2.448 0 1 CEAF CCOc1ccc(C(=O)NC(=O)c2ccccc2O)cc1 84710868 IMPMCRSDRGBRGQ-UHFFFAOYSA-N 285.299 2.361 0 1 CEAF CN1C(=N)N[C@](c2ccccc2)(c2cccc(F)c2)C1=O 84604231 XEZWCKXEXWXVTI-MRXNPFEDSA-N 283.306 2.066 0 1 CEAF CC(C)(O)[C@@H]1CC[C@@]2(C)[C@H](O)CC[C@@](C)(O)[C@@H]2C1 238789197 ODDNJYHUVXKJBI-URFZWBKFSA-N 256.386 2.086 0 1 CEAF O=c1ccn(-c2nc(-c3ccccn3)cs2)cc1O 653848319 SETOWHMDBVRTNM-UHFFFAOYSA-N 271.301 2.062 0 1 CEAF CNC(=O)[C@H]1C[C@H]1c1nc2cc(Cl)c(Cl)nc2[nH]1 587235868 RDFZCBOBSSJMMG-UHNVWZDZSA-N 285.134 2.114 0 1 CEAF Cc1cncc(-n2ncc3ccc(Cl)cc3c2=O)n1 587652734 HCPCZMPXGRVIFX-UHFFFAOYSA-N 272.695 2.138 0 1 CEAF Cc1ccc([C@H](C)[C@@H](O)c2nc3cnnc(O)c3[nH]2)cc1 586890731 OQGDWZNMWFVTFP-TVQRCGJNSA-N 284.319 2.204 0 1 CEAF O=C(/C=C/c1nc2ccnc(O)c2[nH]1)Nc1ccccc1 587243113 AOPWQCKKOYDYND-VOTSOKGWSA-N 280.287 2.315 0 1 CEAF Cc1cc2[nH]c(-c3nnn(C)c3C(F)F)nc2c(C)n1 587127845 ANXFOGZRRPZGBB-UHFFFAOYSA-N 278.266 2.308 0 1 CEAF C[C@H](Cc1nc2cc(C(F)(F)F)cnc2[nH]1)N(C)C 587191601 MYGCMYNHKAULHZ-SSDOTTSWSA-N 272.274 2.469 0 1 CEAF COC(=O)Nc1ccc(-c2nc3cc(F)cnc3[nH]2)cn1 587244003 ACNPSDMQCZRNNB-UHFFFAOYSA-N 287.254 2.337 0 1 CEAF Cc1cn2c(n1)[C@]1(CC=C2)NCCc2c(C)ccnc21 963078057 WNJLLLSUCIOZBM-MRXNPFEDSA-N 266.348 2.159 0 1 CEAF COc1ccc(C2=C(c3ccccc3)C(=O)NC2=O)cc1 13681631 PXJXUZZVGCBPLM-UHFFFAOYSA-N 279.295 2.262 0 1 CEAF in-vivo Cn1c2c(=O)[nH]c3ccccc3c2c(=O)n1-c1ccccc1 13741784 AWRVFIQCDYWDKA-UHFFFAOYSA-N 291.310 2.171 0 1 CEAF CCc1ccc2c(c1)cc1n2CC[C@@H]1N(O)C(N)=O 13760626 PYGZFJMMSNFLMZ-LBPRGKRZSA-N 259.309 2.418 0 1 CEAF CC1(C)O[C@]2(C)CC[C@@H]1C[C@@H]1[C@@](C)(O)CC[C@@]12O 2356411057 XNABOVWXFKMYBK-GBIGGCNCSA-N 254.370 2.246 0 1 CEAF COc1ccc(C2=NO[C@H](n3ccnc3)C2)c(OC)c1 103274202 WQCNCOHQAANCIN-AWEZNQCLSA-N 273.292 2.224 0 1 CEAF CC(C)(O)C1=C[C@@H]2[C@H](CC[C@]2(C)O)[C@@](C)(O)CC1 2356454215 CORLUEPXSCSWOJ-NEBZKDRISA-N 254.370 2.006 0 1 CEAF C[C@H]1Cc2ccccc2[C@@H]2C[C@@]3(CCN12)CNC(=O)O3 29223501 CNXLIQPDQSFUGG-PJODQICGSA-N 272.348 2.247 0 1 CEAF Nc1nc2ccc(Cl)cc2c2nc([C@H]3CCCO3)nn12 25972538 BVFLWFQFKAPQFY-SNVBAGLBSA-N 289.726 2.365 0 1 CEAF O=C(O)[C@H]1CCCc2ccccc2CCCCNC1=O 71295895 MQFAVUAJOMDLNE-AWEZNQCLSA-N 275.348 2.163 0 1 CEAF Cc1cccc(-c2nc(CN(C)CC3OCCO3)co2)c1 72102747 PSZLDAMXCYCKHT-UHFFFAOYSA-N 288.347 2.455 0 1 CEAF O=C1[C@@H]2[C@@H](C(=O)N1Cc1ccccc1)[C@H]1C=C[C@H]2[C@H]2C[C@H]21 195412893 GAZGONOEPFBXGB-CMXYNOPPSA-N 279.339 2.240 0 1 CEAF O=c1c(-c2ccc(O)cc2)c[nH]c2cc(O)cc(O)c12 40395537 MBUQHNNDPSSNJA-UHFFFAOYSA-N 269.256 2.312 0 1 CEAF Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CCCNC1 95574941 JLXMMTXJUXILOC-JTQLQIEISA-N 255.325 2.146 0 1 CEAF S=C1N[C@@H](/C=C/c2ccccc2)N2CCCCN12 96282421 QONLZBXYYTWJNS-MMQHEFTJSA-N 259.378 2.227 0 1 CEAF COc1ccc([C@H]2C[C@H]2NC2CCC(N)CC2)cc1 149640280 RETHRNCONJQITP-BCAXMMLOSA-N 260.381 2.411 0 1 CEAF COc1ccc(-c2cccc3c2CC[C@H](N)C(=O)C3)cn1 473084896 UQHALKDSIKDUBU-HNNXBMFYSA-N 282.343 2.142 0 1 CEAF CNC(=O)[C@@H]1C[C@H]1c1nc2c(Cl)c(Cl)cnc2[nH]1 587236782 ZRKIARJGVUAJDG-RFZPGFLSSA-N 285.134 2.114 0 1 CEAF CC(C)[C@@H](c1nc2c(S)nc(S)nc2[nH]1)N(C)C 587198921 QTSFQCWZDAOPFL-ZETCQYMHSA-N 283.426 2.189 0 1 CEAF Cc1ccc2c(ccc3nc(/C=C\S(C)(=O)=O)[nH]c32)n1 586928218 ZIVOJWZAXWFIJY-FPLPWBNLSA-N 287.344 2.435 0 1 CEAF COc1ccc(C=O)cc1-c1nc2cnccc2[nH]1 587787391 OSROGDFABPIKSV-UHFFFAOYSA-N 253.261 2.446 0 1 CEAF COc1cc2c3c(c1)O[C@]1(C(=O)CC[C@H]1C)[C@@H](C2)C3=O 587446910 HVZSJFHEHQVBCB-OGOZKOCGSA-N 272.300 2.180 0 1 CEAF Cc1ccc2c(ccc3nc(/C=C/S(C)(=O)=O)[nH]c32)n1 586928215 ZIVOJWZAXWFIJY-BQYQJAHWSA-N 287.344 2.435 0 1 CEAF Cc1nc2nc(O)nc(O)c2cc1CC(F)=C(F)F 587369290 YYGDSYWKDUYTTL-UHFFFAOYSA-N 271.198 2.365 0 1 CEAF CC(C)c1nn(C)c2c1[C@@H](c1cccc(C(=O)O)c1)NCC2 962918203 NJQXQCZCXYYXAA-MRXNPFEDSA-N 299.374 2.477 0 1 CEAF NC(=S)N1N=C(c2ccccn2)C[C@H]1c1ccccc1 169328245 JPCJTDAXGXCKNW-AWEZNQCLSA-N 282.372 2.476 0 1 CEAF O[C@]12[C@H]3[C@H]4[C@@H]5C[C@@H]6[C@H]4[C@@H]3[C@@H]([C@H]6[C@H]51)N2CCc1cccc(F)c1 169357354 FYGREZKTJIXWIH-XDIZOSLTSA-N 297.373 2.129 0 1 CEAF O=C(O)C(=O)CC(=O)c1cccc(OCc2ccccc2)c1 13488694 FCBLTJFBERTVBY-UHFFFAOYSA-N 298.294 2.492 0 1 CEAF Cc1ccccc1-n1c(C)nc2cccnc2c1=O 29217330 DTSVHKXKGFZTIQ-UHFFFAOYSA-N 251.289 2.398 0 1 CEAF C[C@H](O)CCCCCCC(=CCC(=O)O)C(=O)O 2356407314 AWTOYNQYGPLYRN-JTQLQIEISA-N 258.314 2.194 0 1 CEAF c1ccc(CN[C@]23O[C@@H]4[C@H]5[C@H]6C[C@@H]([C@@H]52)[C@@H]2[C@H]6[C@@H]4[C@@H]23)cc1 100659680 AVESFRBKERIICX-ULOLEFDBSA-N 265.356 2.259 0 1 CEAF COC(=O)[C@H]1[C@@H]2CC[C@H]3C[C@H]1/C(=C/c1nccs1)CN32 100891506 UBKBUNHUOYOTFP-RISFMTBLSA-N 290.388 2.182 0 1 CEAF O=C(O)c1cc(O)cc(C(=O)c2ccc(O)cc2)c1 28820449 VVWRDWDNFIKKKW-UHFFFAOYSA-N 258.229 2.027 0 1 CEAF Cc1[nH]nc(N)c1-c1nc2ccc(C(=O)O)cc2s1 114398197 RVGKCCVUQDDNPV-UHFFFAOYSA-N 274.305 2.275 0 1 CEAF Cc1ccc2nc(/C=C3\NC(=O)CS3)[nH]c2c1C 103234150 OKFFNVACBZMPOV-LFYBBSHMSA-N 259.334 2.341 0 1 CEAF CC(=O)N1CCS[C@@H]1c1ccc(OCCN(C)C)cc1 28007662 PIEOQHRLSJUZAA-OAHLLOKOSA-N 294.420 2.221 0 1 CEAF Brc1cncc([C@@H]2C[C@H]3CC[C@@H]2N3)c1 28124918 NTQZVJCHQHEOTG-VWYCJHECSA-N 253.143 2.452 0 1 CEAF CC(=O)CC[C@H](C=C[C@@]1(C)C[C@H](O)C(=O)O1)C(C)C 2356665349 CNJNQUXKFPWAMJ-IPYPFGDCSA-N 268.353 2.251 0 1 CEAF Cc1noc(C)c1-c1cccc(S(=O)(=O)NC2CC2)c1 72190295 NKCXFZUAZYBPGA-UHFFFAOYSA-N 292.360 2.399 0 1 CEAF CCCCC(=O)OCCOCCOC(=O)CCCC 98084550 QECVHDCJMZQDRJ-UHFFFAOYSA-N 274.357 2.470 0 1 CEAF CC(=O)CC[C@@H](C(C)C)[C@H]1[C@@H]2C[C@H](O)[C@](C)(O)[C@@H]21 238741096 PPRCOGDWNFLANH-LZXPERKUSA-N 254.370 2.006 0 1 CEAF C1CC(CN2CCO[C@@H]3[C@@H](OCC4CC4)CC[C@@H]32)CCO1 299842486 HANHVUDOZONGRF-ULQDDVLXSA-N 295.423 2.071 0 1 CEAF COc1cc2c3c(c1)O[C@@H](c1nccnc1C)[C@@H](C2)C3=O 587436225 OJGIBCBUGDDDIT-MEDUHNTESA-N 282.299 2.282 0 1 CEAF CC[C@]1(c2cn[nH]c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587439635 LYVJMEPBGDSSCT-MLGOLLRUSA-N 284.315 2.471 0 1 CEAF COc1cc2c3c(c1)O[C@@H](C[C@H]1CCOC1)[C@@H](C2)C3=O 587454216 RTGZKODOCHVXKA-WQAKAFBOSA-N 274.316 2.238 0 1 CEAF Oc1cccc([C@@H](O)c2nc3ccnc(Cl)c3[nH]2)c1 586888202 BVXNGLLMWPYTAF-LLVKDONJSA-N 275.695 2.399 0 1 CEAF NC(=O)c1cccc2nc(CCOCc3ccccc3)[nH]c12 587566330 HDQOYVHVIFFXNF-UHFFFAOYSA-N 295.342 2.421 0 1 CEAF COC(=O)CC[C@H](N)c1nc2cc(Cl)cc(C)c2[nH]1 587259072 WOFDKHVRFDVDML-VIFPVBQESA-N 281.743 2.478 0 1 CEAF C[C@@]1(c2ccc(CO)cc2)NCCc2c(C(=O)O)cccc21 963122394 MPBVKHMXCJBHDW-SFHVURJKSA-N 297.354 2.286 0 1 CEAF CC(C)[C@]1(O)CC[C@@]2(C)CC[C@H](O)[C@](C)(O)[C@@H]2C1 169644822 DGEGVZSXMYNXLE-KHMAMNHCSA-N 256.386 2.086 0 1 CEAF Nc1ccccc1SCCCCC[C@@H](N)C(=O)O 26022918 GRXTVFTTXDCQPW-LLVKDONJSA-N 268.382 2.333 0 1 CEAF CCN1C=CC=C2C1=Nc1ccccc1S(=O)(=O)N2C 6384991 ZNEGYUPDSYZUAJ-UHFFFAOYSA-N 289.360 2.084 0 1 CEAF O=C1C[C@@H](C2c3ccccc3-c3ccccc32)C(=O)N1 103278099 KMNDOBFDFOKPKB-AWEZNQCLSA-N 263.296 2.462 0 1 CEAF CN1C(=O)[C@]2(CCN[C@@H]2c2ccc(O)cc2)c2ccccc21 3015363 JWEFIUOAMDDLAK-SJLPKXTDSA-N 294.354 2.341 0 1 CEAF biogenic NC(=O)C[S@](=O)Cc1cccc(-c2ccccc2)c1 73294626 JNFPTZMMPNGWDK-IBGZPJMESA-N 273.357 2.088 0 1 CEAF Cn1cc[nH]/c1=N\C(=O)c1ccc(COc2ccccc2)o1 95755493 WNQRTAGBNJPBSV-UHFFFAOYSA-N 297.314 2.266 0 1 CEAF CC(C)(C)C(=O)CN1CCc2ccccc2NCCC1=O 299852858 YJQUZUYKYXIIRB-UHFFFAOYSA-N 288.391 2.489 0 1 CEAF C[C@H]1CC(=O)N([C@@H](C)C(=O)Nc2ccc(Cl)cc2)C1=O 653840714 QINQOHPGHWZRSF-IUCAKERBSA-N 294.738 2.062 0 1 CEAF Cc1c(Br)cnc2[nH]c([C@@H](N)[C@H](C)F)nc12 587123091 HRUCZOFVXJAYNV-FSPLSTOPSA-N 287.136 2.387 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnc(O)s1)O2 587414251 SFTUPDCUAUIPHW-SNVBAGLBSA-N 276.317 2.446 0 1 CEAF Cc1ccc([C@@H]2NCCc3ccc(F)c(C)c32)nn1 962299626 OZIYINJECMXQSP-HNNXBMFYSA-N 257.312 2.468 0 1 CEAF O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1Nc1ccccc1F 1772656517 GPHIPNVAQSXQAS-AJABAVSMSA-N 298.317 2.206 0 1 CEAF O[C@@H](CNC1CCNCC1)c1ccc(Cl)c(Cl)c1 5176093 CQIFLHOARSROJT-ZDUSSCGKSA-N 289.206 2.368 0 1 CEAF COc1cc(C2=N[C@H](CO)CS2)c(O)c2ccccc12 1857608828 OTHAJQJXGMKOCU-SECBINFHSA-N 289.356 2.408 0 1 CEAF CC1(C)O[C@@]2([C@@H]3CCC[C@H](CO)C3)CC[C@H]1[C@@H](N)C2 2356358790 XCUDIIBRTJPDMX-RGHULWKBSA-N 267.413 2.460 0 1 CEAF CC=C1C[C@@H]2[C@H](OC)Nc3ccccc3C(=O)N2C1 2356383958 GXZMUPRZQIWFJW-KGLIPLIRSA-N 258.321 2.245 0 1 CEAF Cc1cc2nc(C)c(Cc3ccccc3)c(=O)n2[nH]1 103907561 CZGHWZCHFCPVCI-UHFFFAOYSA-N 253.305 2.230 0 3 CEAF OCCC[C@@H]1Cc2ccc(Br)cc2CN1 28368957 ZUFSYXOGRAUASA-GFCCVEGCSA-N 270.170 2.236 0 1 CEAF COc1ccc(C2=NO[C@@H](n3ccnc3)C2)c(OC)c1 103274206 WQCNCOHQAANCIN-CQSZACIVSA-N 273.292 2.224 0 1 CEAF COc1ccccc1C[C@]1(O)c2ccccc2C2=NCCN21 72123195 PMJFWFVQPAMFNV-SFHVURJKSA-N 294.354 2.159 0 1 CEAF O=C1O[C@@H](Cn2sccc2=O)CN1c1ccc(F)cc1 45253493 YEEXTFCYBDACEF-LLVKDONJSA-N 294.307 2.074 0 1 CEAF C[C@H]1CC[C@H](O)[C@]2(C)C[C@H]3OC(=O)[C@@H](C)[C@H]3C=C12 238775401 FEYQLIJGWGWQNT-ZGILNNDFSA-N 250.338 2.291 0 1 CEAF biogenic Cc1ccccc1CSc1nc2c(O)nc(N)nc2[nH]1 653861091 UXGYYPVJRHDNDL-UHFFFAOYSA-N 287.348 2.241 0 1 CEAF N[C@]1(c2nc3cccc(C(F)(F)F)c3[nH]2)CCOC1 587246642 IFNJEUCYYHWOAB-LLVKDONJSA-N 271.242 2.156 0 1 CEAF O=C1CSC[C@@H](c2nc3cnc4ccccc4c3[nH]2)N1 587042515 LCFYOQSVLHYVOL-NSHDSACASA-N 284.344 2.015 0 1 CEAF COc1ccc2cc(CCS(C)(=O)=O)ccc2c1 1857589973 VFHNOGASOLDMOU-UHFFFAOYSA-N 264.346 2.436 0 1 CEAF CC(C)(C)c1cc(NS(=O)(=O)c2ccc(N)cc2)no1 13741040 IEBRDNSKBQLFKS-UHFFFAOYSA-N 295.364 2.355 0 1 CEAF COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\c1cccnc1 169371926 VLOHMAQWBNIHQH-PUXZYIJASA-N 284.359 2.121 0 1 CEAF O=Cc1c(O)ccc2nc(-c3ccc(C(=O)O)cc3)[nH]c12 166897649 GWLNBOMJSKUDIB-UHFFFAOYSA-N 282.255 2.446 0 1 CEAF CCOc1ccc2nc(SCCNCCO)sc2c1 2639139 QBEUCUMXXPITHT-UHFFFAOYSA-N 298.433 2.369 0 1 CEAF CCCNC(=O)C1=NN(C)[C@H]2c3ccccc3SC[C@H]12 9857832 ODFAIXVSNJUUBC-RISCZKNCSA-N 289.404 2.277 0 1 CEAF COC(=O)C(C)=C[C@H](C)C[C@H](C)C[C@@](C)(O)[C@H](C)O 2356416722 CKWFXHNQQBEUKJ-REJLFOLJSA-N 272.385 2.290 0 1 CEAF CC1=C(Br)/C(=C\Br)OC1=O 103266096 DWBIFKKMTVAYDE-DUXPYHPUSA-N 267.904 2.448 0 1 CEAF C[C@H](O)CC[C@H](C)C[C@@H](C)CC[C@H](O)CC(=O)O 2356474063 BJAREZPRZIMELS-CYDGBPFRSA-N 260.374 2.426 0 1 CEAF CC(C)C/C=C1\C[C@@H]([C@H](CO)OC(=O)CC(C)C)OC1=O 38156370 VFZQJDFQMKCYGG-DCOFTTSXSA-N 298.379 2.225 0 1 CEAF CCN(CC)C(=O)c1[nH]cnc1C(=O)Nc1ccccc1 36387760 CXVHGJRNODOUOK-UHFFFAOYSA-N 286.335 2.144 0 3 CEAF NC(=O)c1cc(-c2ccc(CO)cc2)cc2cc[nH]c12 71318221 BJSGFMRWYBPCAJ-UHFFFAOYSA-N 266.300 2.426 0 1 CEAF CC1=CC(=O)/C(=C\NNc2ccc(Cl)cc2)C(=O)O1 137907787 YMQLPFQHUUVVSL-YRNVUSSQSA-N 278.695 2.170 0 1 CEAF Cc1coc2c1C(=O)[C@H]1[C@](C)(O)CCC(=O)[C@]1(C)C2 149458939 JSTVAWBAYPLCTK-QLFBSQMISA-N 262.305 2.063 0 1 CEAF CC(C)[C@@]1(O)C[C@@H]2[C@](C)(O)CCC[C@]2(C)C[C@H]1O 238766673 MHKITYMDDXOTNX-JARUQAPTSA-N 256.386 2.086 0 1 CEAF COc1cc2[nH]c(/C=C/C=C/C(=O)O)nc2cc1F 587967753 JHOARNOPRSVYBP-ZUVMSYQZSA-N 262.240 2.365 0 1 CEAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)COC 587870685 PHTDQRIHENMXDT-UHFFFAOYSA-N 278.283 2.375 0 1 CEAF C[C@H](c1nc2nc(Cl)c[nH]c-2n1)n1cc(Cl)cn1 587080670 XHONAOBRZKPSNZ-RXMQYKEDSA-N 283.122 2.417 0 1 CEAF O=C(O)/C=C/C=C/c1nc2cc3c(cc2[nH]1)CCC(=O)N3 587968167 LIUXBOWPIDXMRC-ZPUQHVIOSA-N 283.287 2.102 0 1 CEAF FC(F)(F)c1ncc2nc(C3CC4(COC4)C3)nc-2[nH]1 586916950 QEMLHUDCTQIGHA-UHFFFAOYSA-N 284.241 2.217 0 1 CEAF COc1cc2c3c(c1)O[C@]1(C(=O)C[C@@H](C)[C@@H]1C)[C@@H](C2)C3=O 587446857 GZEWSVBUSIHHPU-KJKHMHQUSA-N 286.327 2.426 0 1 CEAF COC(=O)c1ccc(-n2sc3ncccc3c2=O)cc1 13738543 FHGBBPCSVBYELO-UHFFFAOYSA-N 286.312 2.234 0 1 CEAF CCN(CC)C(=O)c1ccc(OC/C(=C/F)CN)cc1 205699711 OVPHBMKDYLAPTJ-FMIVXFBMSA-N 280.343 2.360 0 1 CEAF CN(C)CCn1nc(-c2ccncc2)c2ccccc2c1=O 1857619079 UVDMEMAQKVGIDB-UHFFFAOYSA-N 294.358 2.020 0 1 CEAF CC(C)COC(=O)n1ccc(C(=O)N2CCCCC2)n1 104574 FBYGRQIUGFDSQK-UHFFFAOYSA-N 279.340 2.150 0 3 CEAF O=C1Nc2ccccc2/C1=C/Nc1ccc2[nH]c(=O)[nH]c2c1 3980652 WPAUHINVDSQAEQ-FLIBITNWSA-N 292.298 2.261 0 1 CEAF CC(=CCC[C@](C)(O)[C@@H]1CC[C@](C)(O)[C@@H]1C)CO 2356440785 QGUPPGVBDCWDSK-KBXIAJHMSA-N 256.386 2.253 0 1 CEAF O=c1nc(-c2ccc(Br)cc2)n2cc[nH]cc1-2 104360288 RCNKMBFKYCPBQH-UHFFFAOYSA-N 290.120 2.428 0 3 CEAF CCOC(=O)C[C@@H]1CCC[C@@]23CCC[C@@H]2CON13 26178727 DGSQKFYKAFPJQH-DYEKYZERSA-N 253.342 2.278 0 1 CEAF CN1C(=O)CC[C@]2(C)c3ccc(CC(=O)O)cc3CC[C@@H]12 27318756 FXIUHIZEXRJKMN-RHSMWYFYSA-N 287.359 2.138 0 1 CEAF CCOC(=O)[C@]1(C)CCN1C(=O)c1c(F)cccc1F 61902506 XTIOQFSMWHLDQM-AWEZNQCLSA-N 283.274 2.133 0 3 CEAF CNc1nccc2c1nnn2Cc1ccc(F)cc1 27405837 ALOYGXWATSLRFQ-UHFFFAOYSA-N 257.272 2.055 0 1 CEAF CCOc1ccccc1OC[C@]1(OC)CCCNC1 26295902 HJHPUWGTDFJGHX-HNNXBMFYSA-N 265.353 2.233 0 1 CEAF CCCC[C@@]1(C2=NCCN2)COc2ccccc2O1 26002711 IAQQNTUSHSWGHF-HNNXBMFYSA-N 260.337 2.389 0 1 CEAF c1cc(-c2ccc(N3CCOCC3)cc2)n2cnnc2c1 61908297 CLNPRDJVGWGSJN-UHFFFAOYSA-N 280.331 2.233 0 3 CEAF CC(C)[C@@H]1C[C@]2(C)[C@H](CC1=O)C(=O)C[C@H](O)[C@H]2C 2356799157 UBRWQSQZRBKSND-TVEHIPJCSA-N 252.354 2.214 0 1 CEAF C[C@]1(c2ccccn2)ON=C(c2ccc3c(c2)OCO3)O1 72116248 NHFJYBJXXGRACV-OAHLLOKOSA-N 284.271 2.392 0 1 CEAF CCC[C@@H]1N=C(N)N=C(N)N1c1cccc(C(F)(F)F)c1 45189991 JYUMBWHIQYQVBV-SNVBAGLBSA-N 299.300 2.281 0 1 CEAF Cc1ccc(C(=O)N[C@@H]2CCCCN(C)C2=O)c(C)c1 199261636 MJGNFFDXFCWQKN-CQSZACIVSA-N 274.364 2.044 0 3 CEAF CC1(C)CCC(=O)[C@@H]2[C@@H]3C(=CC[C@H]21)CO[C@H]3OC=O 86032441 MIBOGOAYMHICPV-CABNGKKXSA-N 264.321 2.084 0 1 CEAF endogenous,in-man CC(C)NC1=NS(=O)(=O)c2ccc(Cl)cc2S1 95585823 MUVGDIWJMCOHDP-UHFFFAOYSA-N 290.797 2.488 0 1 CEAF O=C1C[C@H]2[C@H](C=C[C@@H]3O[C@@H](c4ccccc4)CC(=O)[C@@H]32)O1 238761551 OQUOFUKUVBXLGA-YIIZKNBGSA-N 284.311 2.203 0 1 CEAF CN=c1[nH]c(C)c(-c2cc(-c3ccccc3)[nH]c(=N)n2)s1 473125554 QWQLBSAZLGMSKG-UHFFFAOYSA-N 297.387 2.452 0 1 CEAF CC(=O)C(C(C)=O)c1ccccc1-c1nc2cnncc2[nH]1 586882340 OMCCXECXCOJARA-UHFFFAOYSA-N 294.314 2.282 0 1 CEAF Cc1ccc(C(=O)Cc2ccc3c(O)nc(O)nc3n2)cc1 587560846 HNJFPRLXALRWEE-UHFFFAOYSA-N 295.298 2.170 0 1 CEAF COc1cc2c3c(c1)OC1(CC(C)(C(=O)O)C1)[C@@H](C2)C3=O 587448513 DBNXRMQTPLKAPW-CXPKIZLGSA-N 288.299 2.066 0 1 CEAF Nc1ccc(C(=O)CCc2nc3ccnc(O)c3[nH]2)cc1 587251963 SCYIXMSAUCREPF-UHFFFAOYSA-N 282.303 2.061 0 1 CEAF COc1cnc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cn1 587393291 FJYPZZQUXKVKTA-ZDUSSCGKSA-N 285.303 2.082 0 1 CEAF COC(=O)c1cc2[nH]c([C@@H](O)CC(C)C)nc2cc1OC 586902103 YHXKZIIRMIWSFK-LBPRGKRZSA-N 292.335 2.438 0 1 CEAF Cn1nnc(-c2nc3cncc(Cl)c3[nH]2)c1C(F)F 587128259 IGXNMNRXEKTLRB-UHFFFAOYSA-N 284.657 2.344 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1nccc(C)n1)O2 587394435 UPGGTJSIJRRSKB-CYBMUJFWSA-N 269.304 2.382 0 1 CEAF CNC(=O)[C@H]1C[C@@H]1c1nc2cc(Cl)cc(F)c2[nH]1 587234761 JACPTGPHYMFINT-BQBZGAKWSA-N 267.691 2.205 0 1 CEAF CCOC(=O)Cc1nc2cc(C(F)(F)F)ncc2[nH]1 587777328 DWOKUJUANGYTSU-UHFFFAOYSA-N 273.214 2.082 0 1 CEAF CCOC(=O)C1=C(NNc2ccc(C(=O)O)cc2)CCC1 957682766 RTFUAFOUHNBOJJ-UHFFFAOYSA-N 290.319 2.302 0 1 CEAF CCn1cnc2c(N)nc(OCCc3ccccc3)nc21 13672152 UKELFVAQHJENMY-UHFFFAOYSA-N 283.335 2.050 0 1 CEAF O=C(/C=C\c1ccccc1)NC[C@H](O)c1ccc(O)cc1 14616908 CWMOJJSULWWJSO-BCTQVIJGSA-N 283.327 2.255 0 1 CEAF endogenous,in-man COc1ccccc1C[C@@]1(C)SC(=O)[C@@H](C)C1=O 169719263 KRLPCVKPHNHATA-LKFCYVNXSA-N 264.346 2.475 0 1 CEAF Oc1ncc([C@H]2C[C@@H]3CC[C@@H]2N3)cc1Br 100047992 XGKXXPRSBVYMNU-XKSSXDPKSA-N 269.142 2.158 0 1 CEAF O=C1Nc2ccccc2[C@@H]1S(=O)(=O)c1ccccc1 102962601 RKPDNDGTCPSITA-ZDUSSCGKSA-N 273.313 2.154 0 1 CEAF CC(=O)Oc1cc(C(C)=O)c2c(C)cc(=O)oc2c1 28709370 IFOHNUVJFHKIHC-UHFFFAOYSA-N 260.245 2.229 0 1 CEAF O=c1cc([C@H]2CCN[C@H](Cc3ccccc3)C2)o[nH]1 114146054 LNFPEBXLWIXQLF-QWHCGFSZSA-N 258.321 2.046 0 1 CEAF c1nc(CCn2cc(CC3CCCCC3)nn2)c[nH]1 66114585 KUWPQNYVWRUDNF-UHFFFAOYSA-N 259.357 2.367 0 1 CEAF CCOC(OCC)C1=NCCc2cc(OC)c(OC)cc21 84669195 RVVZILWWNOLOBX-UHFFFAOYSA-N 293.363 2.448 0 1 CEAF CC(=O)O[C@@H]1C[C@H]2[C@@H](C=C[C@@H]3COC(=O)[C@@]32C)C[C@H]1C 238738981 XIFXKIDNRFETQY-TZIUIAMSSA-N 278.348 2.330 0 1 CEAF Cc1noc2c(C(=O)c3ccc(N(C)C)cc3)noc12 299864532 RRYZCQNTWLKBJF-UHFFFAOYSA-N 271.276 2.421 0 1 CEAF Nc1c(Br)cccc1-n1c(O)ccc1O 587937656 USXRYSYVIURMJC-UHFFFAOYSA-N 269.098 2.233 0 1 CEAF NC(=O)c1cccc2nc([C@H]3C[C@H](O)c4ccccc43)[nH]c12 586901404 HFFFJKPUXKTJHY-JSGCOSHPSA-N 293.326 2.231 0 1 CEAF C[C@H](c1nc2ccc(C(N)=O)cc2[nH]1)n1cc(Cl)cn1 587082097 KGCUBQOXVNLARB-SSDOTTSWSA-N 289.726 2.121 0 1 CEAF CCOc1n[nH]c(-c2nc3cccnc3[nH]2)c1Cl 587064847 HOGBJNKJBDHQKK-UHFFFAOYSA-N 263.688 2.400 0 1 CEAF COC(=O)c1ccc2nc(-c3ccc(F)c(N)c3)[nH]c2n1 587139767 VPSCBYAWGUYWFR-UHFFFAOYSA-N 286.266 2.133 0 1 CEAF O=C1N[C@@H](Cc2ccccc2)C(=O)[C@H]1c1ccccc1 100039347 HLSZDDHQWVYLFZ-LSDHHAIUSA-N 265.312 2.080 0 1 CEAF COC1=CC(/C=C\C=C\C(=O)N2CCCCC2)=CC[C@H]1O 13409181 PUYWOMGLUNDEFM-RMIGVZHWSA-N 289.375 2.333 0 1 CEAF endogenous,in-man CN(C)c1nc(OCC2CCCCC2)c2nc[nH]c2n1 13580873 JBEMZCDHUOGKFT-UHFFFAOYSA-N 275.356 2.378 0 1 CEAF Nc1ccc(NC(=S)NC2CCCCC2)cn1 13600615 UXOSOCJDJQDHJO-UHFFFAOYSA-N 250.371 2.283 0 1 CEAF c1ccc2c(c1)CC(Nc1ncnc(N3CCCCC3)n1)C2 13800890 ZAEGVSHACLZFMO-UHFFFAOYSA-N 295.390 2.441 0 1 CEAF COc1cc2c(c(OC)c1O)-c1c(O)cccc1C2=O 14757593 KKJJJQYZPYOLJU-UHFFFAOYSA-N 272.256 2.326 0 1 CEAF Cc1ccc([C@H]2C[C@H]3C[C@@H]4OC(=O)[C@H]2[C@@H]4N3C)cc1 169345118 MSYSJNYWJVZRGL-XPABHHOTSA-N 257.333 2.097 0 1 CEAF CCN(CC)C(=O)[C@@]1(c2cccc(Cl)c2)C[C@H]1CN 1846953 DINLEIZQTNLLQD-SWLSCSKDSA-N 280.799 2.425 0 1 CEAF C[C@H](c1ccc(C=O)cc1)[C@@H]1C[C@H](CCCO)[C@@H]2C[N@]12 2356362095 ANLRVAKKGJKSTO-CAXGVCPASA-N 273.376 2.448 0 1 CEAF O=c1c(CN2CCCCC2)c(O)oc2ccccc12 4399667 GKZIRKGDQSHJBV-UHFFFAOYSA-N 259.305 2.485 0 1 CEAF FC(F)(F)c1ccc(OC[C@@H]2C[C@H]3C[C@H]3N2)cn1 1911573370 UXFGZUGBPVWQSE-OYNCUSHFSA-N 258.243 2.230 0 1 CEAF C[C@@H]1CO[C@H](O)[C@@H]2[C@@H]1[C@@H]1[C@H](CC[C@@]2(C)O)C1(C)C 2356412806 COBXIBUCVCLXPP-ASBIXWSPSA-N 254.370 2.021 0 1 CEAF CC(C)C(=O)c1c(O)ccc2c1C[C@@H](C(C)(C)O)O2 2356783880 MIUCKEYAKGZFDI-LBPRGKRZSA-N 264.321 2.305 0 1 CEAF O=C(O)CCC(=O)Cc1cc2c3c(cccc3n1)CC2 587215565 QJOOIWWZMOXASS-UHFFFAOYSA-N 269.300 2.310 0 1 CEAF CS(=O)(=O)c1ccc2nc(COC(F)(F)F)[nH]c2c1 587126644 ZKOLIQFIPYVAPH-UHFFFAOYSA-N 294.254 2.003 0 1 CEAF COc1ccc2c(c1)-c1nc3nc(O)nc(O)c3cc1C2 587560894 IIKDRPVSSFDYIJ-UHFFFAOYSA-N 281.271 2.016 0 1 CEAF CCCc1c(O)ccc2c1O[C@@](C)(c1nc[nH]n1)CC2=O 587485732 QRWAIXLPZNKNNS-OAHLLOKOSA-N 287.319 2.343 0 1 CEAF C[C@@H](F)[C@H](N)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587123073 HQQLMPRYDMMILF-GBXIJSLDSA-N 297.643 2.335 0 1 CEAF Cc1nc2nc(O)nc(O)c2cc1Cc1ccsc1 587563128 FENMOVMBVLHACZ-UHFFFAOYSA-N 273.317 2.397 0 1 CEAF Nc1cc2nc(-c3cc(CO)ccc3F)[nH]c2cc1N 587140786 QLFUSYWRACZYBW-UHFFFAOYSA-N 272.283 2.026 0 1 CEAF O=C(O)Cc1cc(Br)c2cc(O)[nH]c2c1 957569710 JNNPJRPEVFCGRG-UHFFFAOYSA-N 270.082 2.263 0 1 CEAF CCCc1c(C(C)=O)c(O)cc2c1C(=O)C[C@H](O)C2 1857761016 FLQVPVSSUNFPNL-SNVBAGLBSA-N 262.305 2.037 0 1 CEAF O=C(O)C1=C[C@H](c2cccs2)C[C@H](OCCCCO)O1 13657337 QGELZLUQWUEDLM-GXFFZTMASA-N 298.360 2.336 0 3 CEAF COc1cc(C[C@]2(C)SC(=O)[C@@H](C)C2=O)cc(OC)c1 169719190 WEJLYUCXWKKWJA-VFZGTOFNSA-N 294.372 2.484 0 1 CEAF Cn1cc(-c2cncc(-c3ccc(C(N)=O)cc3)c2)cn1 1857559930 MUFGPGISRVJPDN-UHFFFAOYSA-N 278.315 2.248 0 1 CEAF CCNC[C@@H]1C[C@H]([C@H](C)c2ccc(C=O)cc2)[N@]2C[C@@H]12 2356358860 YQKFLZKZXDGNJM-IGZUXUIZSA-N 272.392 2.285 0 1 CEAF COC(=O)[C@H]1[C@@H](c2ccc(O)cc2)C[C@H]2CC[C@@H]1N2C 58506697 DBKSJEOGUWQRMX-RZFFKMDDSA-N 275.348 2.132 0 1 CEAF CC(C)O[C@H]1CC(C)(C)[C@@](O)(C=C[C@H](C)O)[C@](C)(O)C1 2356406240 QZDXENLUTLICBF-UGQVUOCMSA-N 286.412 2.019 0 1 CEAF COc1cc(C(=O)OC2CCN(C)CC2)ccc1C 29315055 FRQWFNPMYLAINN-UHFFFAOYSA-N 263.337 2.255 0 1 CEAF Clc1ccc2c(c1)CN(Cc1cc[nH]n1)CCO2 20910864 KQWPFUYNMLNPDL-UHFFFAOYSA-N 263.728 2.458 0 1 CEAF O=c1[nH]c2c(n1-c1nc3cccc(F)c3o1)CCCC2 26654845 DGZYPGWWTKGBQP-UHFFFAOYSA-N 273.267 2.325 0 1 CEAF CCO[C@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1O 36389498 UCLKQWHJVUDTFJ-LSDHHAIUSA-N 290.315 2.403 0 3 CEAF CC1(C)C[C@](C)(C(N)=O)c2cn(-c3ccccc3)c(CO)c21 28091291 IUPCXAZMGZZBAF-SFHVURJKSA-N 298.386 2.394 0 1 CEAF O=C(C=Cc1ccc(O)cc1)OC[C@@H]1CCN2CCC[C@H]12 2356678416 FQVNMXZPGWLUFZ-GOEBONIOSA-N 287.359 2.433 0 1 CEAF CCOC(=O)c1cnc(-c2ccccc2SC)[nH]c1=O 39243755 SUJFHOCCPFSRSE-UHFFFAOYSA-N 290.344 2.336 0 1 CEAF c1ccc(-c2nn(NC3=NCCN3)c3ccccc23)cc1 40411970 LGHIUFSVZOSYAH-UHFFFAOYSA-N 277.331 2.206 0 1 CEAF CCCc1cnn2c(=O)cc(-c3ccc4c(c3)OCO4)[nH]c12 653663541 QHYNHEOTDCRLSP-UHFFFAOYSA-N 297.314 2.371 0 1 CEAF Cc1c(NC(N)=O)cccc1-c1nc2cnccc2[nH]1 587239862 YYHYNMRXQPGLQF-UHFFFAOYSA-N 267.292 2.424 0 1 CEAF N=c1[nH]ccc2[nH]c(-c3ccc(Br)o3)nc12 587006422 JOLKCMDHCJZNRW-UHFFFAOYSA-N 279.097 2.393 0 1 CEAF CC1(C)OC(=O)C(c2nc3cc(Cl)c(F)cc3[nH]2)=C1N 587255210 ISYCCWXMVIJOKU-UHFFFAOYSA-N 295.701 2.361 0 1 CEAF CNc1c(F)cccc1-c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587136409 ZXPWGTIJZLEYGK-UHFFFAOYSA-N 292.705 2.218 0 1 CEAF CNC(=O)[C@H]1C[C@H]1c1nc2cc(Cl)c(F)cc2[nH]1 587235091 KXVOWWGTBUCZIR-RITPCOANSA-N 267.691 2.205 0 1 CEAF COc1ccc2c3c([nH]c2c1)-c1cc(CO)cc(=O)n1CC3 1772646300 WOGGXNPZSSLLLQ-UHFFFAOYSA-N 296.326 2.054 0 1 CEAF CC[C@@]12CCCC(=O)N1[C@@H](CO)[C@@H](c1ccccc1)O2 17187208 ATCFHZPGPVLBLS-NUEKZKHPSA-N 275.348 2.238 0 1 CEAF CCN(CC)C(=O)c1cc(C)c2c(c1O)C(=O)O[C@H](C)C2 1857568546 ANDUSEJKGDHQIG-SNVBAGLBSA-N 291.347 2.284 0 1 CEAF C[C@H](O)CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)C[C@H](C)O 219568 HBDPVKUAUOZBLQ-JURCDPSOSA-N 267.413 2.042 0 1 CEAF O=c1[nH][nH]c2nc(COc3ccccc3)nc3cccc1c32 59298633 XEXBDNVJMSPWGD-UHFFFAOYSA-N 292.298 2.378 0 1 CEAF Cc1cc(=O)n2nc(COc3ccc(F)cc3)sc2n1 66058858 DQFLFGQEZSCBKR-UHFFFAOYSA-N 291.307 2.178 0 1 CEAF CC(C)[C@@H](N)[P@](=O)(O)[C@@H](O)CCc1ccccc1 28702371 DNWVWCSREPEHLE-OLZOCXBDSA-N 271.297 2.149 0 1 CEAF CO[C@@H]1C=CCCC[C@@H](C)OC(=O)C=C[C@@H](O)C=C1 2356775020 HOWTUCZWGVMBAL-HZSPNIEDSA-N 266.337 2.147 0 1 CEAF C[C@]1(CO)C[C@@H]2C=C(C(=O)O)[C@@H]3CC[C@]3(C)[C@@H]2C1 2356789693 DPGWEFMANROYDO-OEOBOFROSA-N 250.338 2.452 0 1 CEAF CC(=O)OCCC(=O)[C@@H]1C(C)=C[C@H](O)[C@@H]2C[C@@H](C)CC[C@H]12 2356800651 QFIGERUCAGJGAS-LVPNJAMISA-N 294.391 2.498 0 1 CEAF CC[C@H](C)[C@H]1NC(=O)C2=C1N(C)[C@H]1C=C(O)C=CC1=C2 2356816520 DCAUMMCGTYSXEX-QCZZGDTMSA-N 272.348 2.037 0 1 CEAF Cc1ccc2c(c1)c1c3n2CCN(CC(N)=O)[C@H]3CCC1 61958020 MYSUKBHPJBSYSG-HNNXBMFYSA-N 283.375 2.128 0 3 CEAF COc1ccc2c(c1)C(=O)C(c1ccc(N)cc1)=[N+]2[O-] 45300864 HTBDGBPUYWVYCA-UHFFFAOYSA-N 268.272 2.105 0 1 CEAF in-vitro Cc1cc(Cl)cc2nc(CC3OCCO3)[nH]c12 586907658 IKZGOAVJLYIJEP-UHFFFAOYSA-N 252.701 2.440 0 1 CEAF Cc1cnc2[nH]c([C@H](C)NC(=O)CC(F)(F)F)nc2c1 587093522 FVMSFHUPWSIKBN-ZETCQYMHSA-N 286.257 2.396 0 1 CEAF Oc1nc(O)c2ccc(-c3ccc(O)c(Cl)c3)nc2n1 587369267 XQYFGWDTDPLWQI-UHFFFAOYSA-N 289.678 2.462 0 1 CEAF COc1nccc2nc(-c3cccc(NC(N)=O)c3C)[nH]c12 587240188 REHBDFWZQWGWRP-UHFFFAOYSA-N 297.318 2.433 0 1 CEAF NC(=O)c1csc2cc(-c3ccncc3)ccc2c1=O 5933700 JWCJMBSGRUTQLI-UHFFFAOYSA-N 282.324 2.422 0 1 CEAF O=C(O)C[C@@]1(O)c2cc(F)ccc2O[C@@H]2CCC[C@@H]21 13456247 FIVGSIQLRZZSLN-PXWWUCIGSA-N 266.268 2.049 0 1 CEAF CCC/C=C\C[C@H]([C@H](C)O)n1cnc2c(N)ncnc21 13835538 QZMKAUPEGUOLDB-TUISVCKWSA-N 275.356 2.077 0 1 CEAF in-vivo CCCCS(=O)(=O)c1ccc2c(c1)CN[C@@H](CF)C2 14951709 JBXKJQMZTVUBIM-CYBMUJFWSA-N 285.384 2.244 0 1 CEAF Cc1c(C(=O)OC2CCN(C)CC2)c(C)n(C)c1C 169317120 DGOFOBROPGSAGI-UHFFFAOYSA-N 264.369 2.201 0 1 CEAF CCCC[C@]1(CC)SC(NC(C)=O)=NN1C(C)=O 1857764580 NCWITWHOLPWJSG-LBPRGKRZSA-N 271.386 2.285 0 1 CEAF C[C@@H]1CN2CCNCc3ccc(Br)c1c32 1911575303 NWDWRYLAZDYIBK-MRVPVSSYSA-N 267.170 2.476 0 1 CEAF CCNC(=O)[C@H]1CCCN(C(=O)c2cc(C)oc2C)CC1 61905595 MERJBGIHLDUXQI-ZDUSSCGKSA-N 292.379 2.275 0 3 CEAF COC(=O)C=CC=C[C@H](O)CC=CCCC[C@@H](C)OC=O 2356676403 SLCLUHMKZHGNPF-HUUCEWRRSA-N 296.363 2.311 0 1 CEAF O=c1[nH]c2ccccc2n1Cc1nc2ccccc2[nH]1 28570658 NITFQJGSUMSCMV-UHFFFAOYSA-N 264.288 2.254 0 1 CEAF O=C1C[C@H]2C=C[C@@H](C1)n1c(=O)c(-c3ccccc3)c(O)n12 2356844986 OAEJJGNHVXYALK-NEPJUHHUSA-N 282.299 2.037 0 1 CEAF CCCOC(=O)C[C@H]1CC(c2ccc(O)cc2)=NO1 34633594 YHVTULFMEFGWIM-GFCCVEGCSA-N 263.293 2.229 0 1 CEAF CC(C)NC[C@H](O)COc1cccc2sncc12 33857155 JCMBRWFSEQUKDN-JTQLQIEISA-N 266.366 2.034 0 1 CEAF Cc1cn(S(=O)(=O)c2ccc(N)cc2)c2ccncc12 96142568 OFUOYOQGXXXBHD-UHFFFAOYSA-N 287.344 2.164 0 1 CEAF CN[C@@H](c1cccnc1)c1nc2cncc(Cl)c2[nH]1 587222933 LUOUDSZJIUJSBH-NSHDSACASA-N 273.727 2.315 0 1 CEAF Cc1cc(F)c2[nH]c(/C=C/S(C)(=O)=O)nc2c1 586928251 ZYSRITXWHMPVLQ-ONEGZZNKSA-N 254.286 2.026 0 1 CEAF COc1ccc(NC(C)(C)c2nc3cnnc(O)c3[nH]2)cc1 587201659 UZCDOLLUSPOCNA-UHFFFAOYSA-N 299.334 2.414 0 1 CEAF Cc1c(Cc2ccccc2)nnc2c1CCNCC2 1857576397 ZHEOCJPWYJUTTB-UHFFFAOYSA-N 253.349 2.064 0 1 CEAF CNCCN1CCC(NCc2cccc(Cl)c2)CC1 1772625149 YIUMMBZHUSYONF-UHFFFAOYSA-N 281.831 2.113 0 1 CEAF CON1C(=O)[C@@]2(CN=C(SC)S2)c2ccccc21 14713560 HXTLALYTXJCGLD-GFCCVEGCSA-N 280.374 2.256 0 1 CEAF endogenous,in-man O=C(O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O[C@@H]1C[C@@H]2CC[C@@H]1C2 169295266 AJWCRWFMCWDAOU-OSBMCDJTSA-N 276.332 2.241 0 1 CEAF O=C(c1ccccc1)n1c(O)cn(-c2ccccc2)c1=O 169715254 UCIJQVFNROWFCN-UHFFFAOYSA-N 280.283 2.033 0 1 CEAF O=C1NC(N2CCCCC2)=N/C1=C\c1cccs1 1649727 UEVWZGLBMOJIRG-LUAWRHEFSA-N 261.350 2.061 0 1 CEAF O=S(=O)(c1ccccc1)c1ccc2c(c1)CNCC2 13518454 RFUAYXROQMBXQN-UHFFFAOYSA-N 273.357 2.165 0 1 CEAF Cc1cc(O)n2nc(NCc3ccccc3Cl)nc2n1 103905771 WWJZTLUVKODGQX-UHFFFAOYSA-N 289.726 2.404 0 1 CEAF CC1=C(C(=O)OC(C)C)[C@@H](c2ccoc2)NC(=S)N1 103243152 AJNKNVIGXIGFIM-LLVKDONJSA-N 280.349 2.024 0 1 CEAF Nc1c(O)cccc1Nc1ncnc2ccncc12 53199518 PZRORGSXNABIFH-UHFFFAOYSA-N 253.265 2.056 0 1 CEAF O=C1C=C(C(F)(F)F)[C@@H]2C=CC(NC3CCC3)=C[C@H]2N1 102202147 YPJAPHLMGLPEGR-CMPLNLGQSA-N 284.281 2.186 0 1 CEAF C[C@@H]1[C@H]2CC[C@@]1(C)O[C@@]2(C)CC[C@H](O)C(C)(C)O 2356627691 RZJPJRLNBRMDTP-AMVBZWJASA-N 256.386 2.492 0 1 CEAF CC=CCCC(=O)c1cc(CO)c(OC)cc1O 2356644280 ZIDISXJXSVFYAG-UHFFFAOYSA-N 250.294 2.432 0 1 CEAF O=c1cc(C2CC2)c2c(O)nc(C(F)F)nc2o1 66075048 XZGGNRFIYMHGQA-UHFFFAOYSA-N 254.192 2.104 0 1 CEAF COc1ccc2nc3n(c2c1)[C@H](CNC(C)C)COC3 2356732481 RTBQLYVKICEHHU-LLVKDONJSA-N 275.352 2.114 0 1 CEAF CO[C@H]1C=C[C@@]23CCN(Cc4cc5c(cc42)OCO5)[C@@H]3C1 1584276 HATSAIPBKRRCME-JCURWCKSSA-N 285.343 2.216 0 1 CEAF biogenic O[C@@H]1C=CCC[C@H]1N(O)c1ccc(Br)cn1 73196409 UTYJOKUEBBDENB-NXEZZACHSA-N 285.141 2.119 0 1 CEAF CCCCCC[C@@H]([C@@H](C)O)n1cnc(C(=O)O)c1 40631498 ARQNAMZPWQPQQM-PWSUYJOCSA-N 254.330 2.474 0 1 CEAF CC(C)=CC[C@@H]1C(O)=C(C(=O)CC(C)C)C(=O)[C@H]1O 138770847 QQVAPOXIKLJNTA-YGRLFVJLSA-N 266.337 2.330 0 1 CEAF in-vitro Cn1c(=O)c2c(c3cccc(O)c31)OC(C)(C)CC2 238780587 YZSPELTXGMXCGU-UHFFFAOYSA-N 259.305 2.348 0 1 CEAF C/C(=C/CC[C@@](C)(O)[C@H]1CC[C@@](C)(O)[C@H]1C)CO 238778791 QGUPPGVBDCWDSK-DMYQTDALSA-N 256.386 2.253 0 1 CEAF OCc1ccc(-c2nc3nc(Cl)ncc3[nH]2)cc1 586895600 OXOGPZHDDYDMKI-UHFFFAOYSA-N 260.684 2.166 0 1 CEAF COc1cc2nc(Cc3cc(N)ccc3F)[nH]c2cn1 587142178 MOVXWFBUFISZSZ-UHFFFAOYSA-N 272.283 2.279 0 1 CEAF C[C@H](F)[C@H](N)c1nc2cc(Br)ncc2[nH]1 587122545 FHQJBOOYOBMZDN-NVNXEXLPSA-N 273.109 2.078 0 1 CEAF Nc1ccnc2[nH]c(-c3ccc(Cl)nc3F)nc12 587178218 VSBAIGQEFULPMA-UHFFFAOYSA-N 263.663 2.395 0 1 CEAF Nc1ncccc1Cc1nc2ccc(Cl)nc2[nH]1 587253182 BTZUCBUCKGSHHZ-UHFFFAOYSA-N 259.700 2.179 0 1 CEAF Nc1ccnc2[nH]c(CCC(=O)Nc3cccc(F)c3)nc12 587161778 CZIJUFBOZQMFRK-UHFFFAOYSA-N 299.309 2.251 0 1 CEAF N=c1cc2nc(-c3ccc4c(c3)NC(=O)CS4)[nH]c2c[nH]1 587042233 BEXGVRFBICFLMD-UHFFFAOYSA-N 297.343 2.082 0 1 CEAF CC[C@H]1OCCC[C@H]1c1nc2ccc(C(N)=O)cc2[nH]1 586913303 QBZAZVOBJIAVHD-ZWNOBZJWSA-N 273.336 2.334 0 1 CEAF COc1ccc(/C=C2\N=C3C=CC=CN3C2=O)cc1 1772613824 ZQYNKQYZWYZTND-RAXLEYEMSA-N 252.273 2.360 0 1 CEAF c1cncc(-c2cc3c(-c4cn[nH]c4)n[nH]c3cn2)c1 1772615308 NDHAQLFXPTVAKK-UHFFFAOYSA-N 262.276 2.410 0 1 CEAF CCCCCN1C(=O)[C@H]2C[C@@]2(c2ccc(N)cc2)C1=O 13821328 FTLSXSJMDCNPAK-CJNGLKHVSA-N 272.348 2.086 0 1 CEAF CC(C)(O)[C@@H]1CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O)[C@@H]2C1 15264728 QVJGZOYSLNPPIA-URFZWBKFSA-N 256.386 2.086 0 1 CEAF N=C(N)c1ccc(-c2cc3ccc(C(=N)N)cn3c2)cc1 169318165 CPOSARSRRJROGR-UHFFFAOYSA-N 277.331 2.174 0 1 CEAF Cc1cc(-n2c(O)ccc2O)n(-c2ccccc2)n1 169690272 SJJVJKGMTZBDKA-UHFFFAOYSA-N 255.277 2.383 0 1 CEAF CCC1CC(n2cnc(C[C@H](CCCN)C(=O)O)c2)C1 169698745 NAMYEQZWSGWUPW-LXVYMNJGSA-N 279.384 2.226 0 1 CEAF Cc1ccc(OC[C@H](O)[C@@H](C)NC(C)C)cc1C 28226948 DYBVOBOVLLZZSV-HIFRSBDPSA-N 251.370 2.430 0 1 CEAF CC1(C)CC2=C3C(=O)OC[C@@H]3CC[C@](C)(O)[C@H]2C1 2356864972 WIJBIIXTMYFKFD-ZSGNIPIJSA-N 250.338 2.437 0 1 CEAF Oc1cccc(-c2nc(N3CCOCC3)c3cc[nH]c3n2)c1 49067605 RNXFZDQFMQZDFM-UHFFFAOYSA-N 296.330 2.167 0 1 CEAF CSc1nc(N)c(C)c([C@H](O)c2ccccc2)n1 40953075 OGDCMUYRMWDFRR-LLVKDONJSA-N 261.350 2.171 0 1 CEAF CC(C)c1cc2c([nH]c(=O)n2Cc2ccccc2)c(N)n1 141223214 GOESKTMMYIBOFZ-UHFFFAOYSA-N 282.347 2.479 0 1 CEAF COc1cncc2nc(-c3cnc(Cl)nc3)[nH]c12 587085693 BFERAVMNQAYADN-UHFFFAOYSA-N 261.672 2.077 0 1 CEAF Cc1cc2c(O)nc(O)nc2nc1[C@@H]1CCOC(C)(C)C1 587561753 VMXJBKGINJCEHD-SECBINFHSA-N 289.335 2.417 0 1 CEAF Oc1cccc([C@H](O)c2nc3cc4c(cc3[nH]2)OCCO4)c1 586893189 URBSHMPHHJIARA-HNNXBMFYSA-N 298.298 2.121 0 1 CEAF FC(F)(F)[C@H]1C[C@@H]1c1nc2ccc(-n3cnnn3)cc2[nH]1 587093686 QEHYNJLMFQBDMW-YUMQZZPRSA-N 294.240 2.204 0 1 CEAF COc1ccc([C@H](O)[C@@H](C)c2nc3ncc[nH]c-3n2)cc1 587934402 DLFACIQZEPBETN-BXKDBHETSA-N 284.319 2.150 0 1 CEAF C[C@H](O)c1ncc(-c2nc3cc(F)cnc3[nH]2)s1 587022698 VHCLWZFNDFEKNN-YFKPBYRVSA-N 264.285 2.274 0 1 CEAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@H]([C@H]2CCSC2)N1 962927170 ZYODMRUNOFUZAG-XHVZSJERSA-N 281.352 2.219 0 1 CEAF Cc1cnc(NC(=O)COc2ccccc2C)cn1 1857574545 IMWZQTUQLKBJNO-UHFFFAOYSA-N 257.293 2.111 0 1 CEAF CSc1ccc(C(=O)N[C@H]2CN3CCC2CC3)cc1 13608937 UEGNOTKKWUNLTM-AWEZNQCLSA-N 276.405 2.233 0 1 CEAF CO[C@@H]1C=C[C@]23CCN(Cc4cc5c(cc42)OCO5)[C@H]3C1 14947322 HATSAIPBKRRCME-DQYPLSBCSA-N 285.343 2.216 0 1 CEAF C1[C@@H]2[C@@H]3[C@H]4C[C@H]5[C@H]([C@H]3NCC36C7C8C9C7C3C9C86)[C@@H]2[C@@H]5[C@@H]14 205420824 CHZUEGVOEFMIJH-XDDUDEDJSA-N 277.411 2.090 0 1 CEAF NC1=NC[C@@H](c2ccccn2)[C@H]1c1ccc(F)cc1 1622324 JZSQXHGUNCACPO-GXTWGEPZSA-N 255.296 2.459 0 1 CEAF CC=CCCCCC(=O)[C@@H](C)C(=O)N1CCC[C@@H]1CO 2356401643 LCDBRGPJMWXDGF-ZIAGYGMSSA-N 281.396 2.311 0 1 CEAF C[C@@H]1[C@H]([C@](C)(O)CC=CC(C)(C)O)CC[C@]1(C)O 2356415295 GXIOKIVWOMSPIP-RJZRQDKASA-N 256.386 2.252 0 1 CEAF CC(C)[C@H](O)C(=O)N[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C 103225554 DFIKAMRAAUTECL-FJJYHAOUSA-N 253.386 2.334 0 1 CEAF COC(=O)c1ccc(N2C(=O)[C@H]3CC=C[C@H](C)[C@@H]3C2=O)cc1 102594898 IGWNWWXZQPEPMM-BPNCWPANSA-N 299.326 2.175 0 1 CEAF CCN(C)c1ncnc2c1ncn2Cc1ccccc1F 25968219 KFGCYZMYXQCICS-UHFFFAOYSA-N 285.326 2.470 0 1 CEAF C[C@H](OC(=O)CC[C@@H]1CCC(=O)N1)c1ccccc1 27558536 GXRDPCLCBKVYAS-AAEUAGOBSA-N 261.321 2.350 0 1 CEAF O=C(O)c1ccc(/C=C/c2ccc3c(c2)no[n+]3[O-])cc1 28648416 GFSFEWSYEKECSE-OWOJBTEDSA-N 282.255 2.330 0 1 CEAF CNc1nc([C@@H](C)c2ccccc2)nc2c1CCNCC2 116695440 RNJKYOKEWFJMSB-LBPRGKRZSA-N 282.391 2.358 0 1 CEAF CC(C)(O)CNC(=O)C=CC=CCc1ccccc1 2356651661 VQRMWYSVDQFYBE-UHFFFAOYSA-N 259.349 2.229 0 1 CEAF C[C@H]1C=C[C@@H]2[C@H](O)[C@H](C)CC[C@H]2[C@]1(C)C(=O)CCO 2356719201 QICPCLSKODQDII-XZJCCESUSA-N 266.381 2.173 0 1 CEAF CC(C)Oc1cc(C(=O)N(C)C)nn1-c1ccccc1 33825084 KGVBXHRRCXQRDE-UHFFFAOYSA-N 273.336 2.361 0 1 CEAF CN(C)C(=O)OCC[C@H](c1ccsc1)N(C)C 40935630 JUQZKXQYNGZKLQ-LLVKDONJSA-N 256.371 2.439 0 1 CEAF CC1CCN(C(=O)Oc2noc3ncccc23)CC1 136582099 QETXAHXGNKXYQG-UHFFFAOYSA-N 261.281 2.454 0 1 CEAF O=C(c1ccc2c(c1)[nH]c(=O)c1cccn12)N1CCCC1 43120695 QPNABAMQTYQTKY-UHFFFAOYSA-N 281.315 2.017 0 1 CEAF CC(C)=CCC/C(C)=C/[C@H](O)/C=C(\CO)CCO 238772695 JTBNZIAFHYRYHZ-DELIOSKOSA-N 254.370 2.341 0 1 CEAF CC(C)[C@@]1(O)CC[C@@]2(C)[C@@H](O)CC[C@](C)(O)[C@@H]2C1 238788261 HZQODNRPUJAVLV-QKGCVVFFSA-N 256.386 2.086 0 1 CEAF O=C(O)[C@@H]1NC[C@H]2c3nc4cccc5c4c(c3CC[C@H]21)CC5 587211896 MHINBQODMLHNDO-PBFPGSCMSA-N 294.354 2.036 0 1 CEAF Cc1nc(C)c(Cc2nc3cc(=N)[nH]cc3[nH]2)s1 587012975 WVIIJGPQQCAJFM-UHFFFAOYSA-N 259.338 2.035 0 1 CEAF CCCc1sc(=N)[nH]c1-c1nc2ccnc(OC)c2[nH]1 587013160 IXRMZJBOWJASAN-UHFFFAOYSA-N 289.364 2.455 0 1 CEAF Cc1ccc2nc(CCNC(=O)Cc3ccccc3)[nH]c2n1 587228169 HMEOTKVJWYNYQT-UHFFFAOYSA-N 294.358 2.168 0 1 CEAF C/C(=C\c1nc2c(O)nc(=N)[nH]c2[nH]1)C1CCCCC1 587968468 QTCWGQKBJZCQRZ-BQYQJAHWSA-N 273.340 2.455 0 1 CEAF COC(=O)c1cc2nc(C(F)(F)C(F)F)[nH]c2cn1 587089598 VEISYZFAGJTMNA-UHFFFAOYSA-N 277.177 2.101 0 1 CEAF Cn1cc(-c2nc3cnncc3[nH]2)c(C(F)(F)F)c1 587115159 GILVAKCYRKJOGC-UHFFFAOYSA-N 267.214 2.377 0 1 CEAF CNC(=O)[C@@H]1C[C@@H]1c1nc2ccc(Cl)c(C)c2[nH]1 587233741 ABQIGXGLZOEYGL-JGVFFNPUSA-N 263.728 2.374 0 1 CEAF CN(C)C(=O)c1ccc2nc(-c3csc(O)n3)[nH]c2c1 587018092 TZNVCUABGZRCHM-UHFFFAOYSA-N 288.332 2.094 0 1 CEAF CO[C@H]1C=CCCC[C@H](C)OC(=O)C=C[C@@H](O)C=C1 1857627797 HOWTUCZWGVMBAL-IHRRRGAJSA-N 266.337 2.147 0 1 CEAF CC(=O)Nc1ccc2c(c1)S(=O)(=O)c1ccccc1-2 5160823 VWTLIBKQUKLVMU-UHFFFAOYSA-N 273.313 2.458 0 1 CEAF COC(=O)C1=C[C@H](O)CC[C@H]1c1ccc(OC)cc1 5824249 LRFDUKQREILRFF-YPMHNXCESA-N 262.305 2.033 0 1 CEAF CC1=C[C@H](O)CC(C)(C)[C@]1(O)/C=C/C(C)=C/C(=O)O 13303506 MWGXQVSTMXPXIW-MFOGQHHZSA-N 266.337 2.042 0 1 CEAF endogenous,in-man CO[C@@H]1C[C@@H](O)c2cc3cc(C)cc(O)c3c(O)c2C1=O 13311736 SWCFDBZAIAAHRG-ZYHUDNBSSA-N 288.299 2.194 0 1 CEAF O=C(/C=C/c1ccc(O)c(O)c1O)c1ccc(O)c(O)c1 14640190 SEMBCPRCSPYENM-DAFODLJHSA-N 288.255 2.111 0 1 CEAF Cc1[nH]c(C)c(C(=O)O[C@H]2CCCN(C)C2)c1C 169317118 ONQUBBRCXKHAGS-LBPRGKRZSA-N 250.342 2.191 0 1 CEAF COC(=O)C(C)(C)O[C@@](C)(C(=O)OC)c1ccccc1 169343443 OIODTDBTKGZGRL-OAHLLOKOSA-N 280.320 2.043 0 1 CEAF CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1c[nH]c3ncccc13)C2 100035308 WQGFCATXRXQKNB-GDNZZTSVSA-N 285.347 2.345 0 1 CEAF in-vivo CC[C@H]1Nc2cccc([C@@H]3C[C@H]3CNC(C)=O)c2O1 28223638 WBLXSVRQLVGTTO-SUHUHFCYSA-N 260.337 2.467 0 1 CEAF CS(=O)(=O)Nc1ccc(-c2ccc3nccn3c2)cc1 61898829 KDYSZOSQUVPJAE-UHFFFAOYSA-N 287.344 2.373 0 3 CEAF O=C(O)c1ccc(/C=C\c2ccc3no[n+]([O-])c3c2)cc1 66058870 LXUAJCOYVLFPLE-UPHRSURJSA-N 282.255 2.330 0 1 CEAF CC(C)n1cnc2c(N[C@H]3CCCC[C@H]3N)ncnc21 72108233 SWLBUASPUHFXAX-MNOVXSKESA-N 274.372 2.089 0 1 CEAF Clc1ccc([C@H](c2cncnc2)N2CCNCC2)cc1 72103251 BLBQNOVBVFXQBO-OAHLLOKOSA-N 288.782 2.125 0 1 CEAF CCCCC[C@@H]1CCC[C@H](CC(=O)O)N1CCO 223249382 BBWGXHKVOKITQA-CHWSQXEVSA-N 257.374 2.257 0 1 CEAF CCCCCC[C@@H]1O[C@]23O[C@H]1CC[C@@H]2[C@H](O)CC[C@@H]3O 85599315 GBDGOAVPCDIMFE-LGFJLYTPSA-N 284.396 2.363 0 1 CEAF COc1cc2cc(C(=O)C[S@](C)=O)sc2cc1OC 49067997 QOEQTXGYMDRABY-LJQANCHMSA-N 298.385 2.480 0 1 CEAF N[C@@H]1CCN(c2nc(-c3ccncc3)nc3ccsc23)C1 223674808 LBDXWYXVMQQNDI-LLVKDONJSA-N 297.387 2.291 0 1 CEAF O=C1c2ccccc2C=C2C(O)=C(CO)C=C(O)[C@@H]12 238769276 NUAQAYOQIPDTPV-ZDUSSCGKSA-N 256.257 2.142 0 1 CEAF Cc1ccc(-c2cc3c(ccc[n+]3[O-])c(=O)[nH]2)cc1 146054234 ANUGGLFBKGOSTC-UHFFFAOYSA-N 252.273 2.137 0 1 CEAF CC(C)(C)c1ccc(-c2cc3nc(O)[nH]c(=O)n3n2)cc1 96928219 WXHZKFMJPHNNTF-UHFFFAOYSA-N 284.319 2.088 0 1 CEAF COC(=O)[C@H]1Cc2nc3cccc4c3c(c2C1)CC4 587214549 RXZURNUQMOICGF-SNVBAGLBSA-N 253.301 2.221 0 1 CEAF N[C@@H](Cc1nc2ncc[nH]c-2n1)c1ccccc1Cl 587058838 JSBWIMCZWDDJNY-JTQLQIEISA-N 273.727 2.200 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@H](O)[C@H](C)C1)O2 587405675 YBEWSSYRMYKTOO-AKWBHNSASA-N 275.348 2.462 0 1 CEAF COc1cc2nc(-c3ccc(F)c(N)c3)[nH]c2cn1 587139681 PYRNNWACYOHLHD-UHFFFAOYSA-N 258.256 2.355 0 1 CEAF Nc1ncnc2[nH]c([C@@H]3Cc4cc(Cl)ccc4O3)nc12 587080331 LZPGJFKDBZKQBM-VIFPVBQESA-N 287.710 2.265 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)-c1ccccc1NCC3 587554588 JPEKQIRUXKQVHV-UHFFFAOYSA-N 280.287 2.071 0 1 CEAF COc1ccc(C=O)cc1-c1nc2cccc(C(N)=O)c2[nH]1 587787648 PQNWEUXGAOGOCC-UHFFFAOYSA-N 295.298 2.150 0 1 CEAF Oc1cccc(CCc2nc3cnc(Cl)[nH]c-3n2)c1 586897055 PVLUNNKQBALALH-UHFFFAOYSA-N 274.711 2.449 0 1 CEAF COc1c(O)cc2c3c1C1(CCC(O)CC1)C[C@@H]3NCC2 14618485 NLCUMKKKJAXZLU-JKGQDXBKSA-N 289.375 2.164 0 1 CEAF O[C@@]12[C@H]3[C@H]4[C@@H]5C[C@@H]6[C@H]4[C@@H]3[C@@H]([C@H]6[C@H]51)N2CCCc1ccccc1 169292134 GOYQRMVWIWPDFU-AHMNMNAISA-N 293.410 2.380 0 1 CEAF COC(=O)c1cccc(CN2C[C@H]3C[C@H](C)C[C@@H]2O3)c1 169352663 QGJACNGCUCTULF-GLQYFDAESA-N 275.348 2.430 0 1 CEAF C=COC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 163945040 HXUUTRCCPJMYQK-ZDUSSCGKSA-N 275.304 2.474 0 1 CEAF C/C(=C/CCC1=C[C@@H](c2cc(O)ccc2O)OC1=O)CO 1857563017 FMWDHZPVFRVQMU-ICSVTGKESA-N 290.315 2.341 0 1 CEAF CCc1ccc(-c2cccc(C(=O)Nc3nnn[nH]3)n2)cc1 29310468 GMFQNTPJUJFRJP-UHFFFAOYSA-N 294.318 2.076 0 1 CEAF CCCCCCc1cc2cn(COCCO)c(=O)nc2o1 28471344 AQPCGHOMCDJFJZ-UHFFFAOYSA-N 294.351 2.079 0 1 CEAF COC(=O)C1=C(c2ccccc2)C[C@H]2CC[C@@H]1[S@@]2=O 28644723 CKWPMAZZBMOCAS-AGMRTUQYSA-N 276.357 2.297 0 1 CEAF CCc1nn(C)c(N)c1C(=O)c1ccccc1Cl 29208154 KZBRSFGNHQCVPX-UHFFFAOYSA-N 263.728 2.449 0 1 CEAF NC[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1CN 26955647 YYHFVFRYTCDWEX-VYMRPNJYSA-N 264.372 2.427 0 1 CEAF CN(C)C(=O)c1cccc(-c2ccc3nncn3c2)c1 61907128 LHOUKGWHSDKVEC-UHFFFAOYSA-N 266.304 2.098 0 3 CEAF CC1(C)CC[C@H](O)[C@@](C)(O)[C@]12CC=C(C(=O)O)CC2 2356802378 SDNWZZJEAPSZDC-GLQYFDAESA-N 268.353 2.100 0 1 CEAF COc1ccc2c(c1)CC[C@@H]1N=C(NC(C)=O)C[C@@H]21 26261353 VIRPGLKOCYEUMR-KBPBESRZSA-N 258.321 2.032 0 1 CEAF CCOC(=O)[C@]1(c2cccc(O)c2)CCCN(C)[C@H]1C 26164199 BHQMCQKSZGHLJI-BLLLJJGKSA-N 277.364 2.307 0 1 CEAF C[S@](=O)CC(=O)c1cc2cc3c(cc2s1)OCO3 49068003 SKTJUKXZTUMILF-GOSISDBHSA-N 282.342 2.191 0 1 CEAF CC(=O)OCC1=CO[C@@H](OC(C)=O)[C@@H]2[C@@H](C)CC[C@H]12 84154213 PWSAKIKRNLLDNQ-IYMWITQMSA-N 268.309 2.015 0 1 CEAF biogenic,in-vitro COc1cncc2nc([C@@H]3COc4ccccc4O3)[nH]c12 586917241 AXZAREIYVJNPII-ZDUSSCGKSA-N 283.287 2.479 0 1 CEAF Cc1cncc2nc(Cc3ccc(C(=O)O)cc3N)[nH]c12 587249828 NSKVPGXNYGYQLK-UHFFFAOYSA-N 282.303 2.138 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCNCC1(C)C)O2 587398958 GXGLZKNMFVVUPG-MRXNPFEDSA-N 274.364 2.301 0 1 CEAF CC(C)[C@H](N)c1nc2cc(Br)ncc2[nH]1 587258648 HVSFDONRPGNCDD-VIFPVBQESA-N 269.146 2.376 0 1 CEAF COc1cncc2nc(-c3cccc(NC(N)=O)c3)[nH]c12 587241836 JCXHEOFAGBEKQR-UHFFFAOYSA-N 283.291 2.124 0 1 CEAF CN(C)C(=O)Cc1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587197638 RBGWEQCYQYFWQE-UHFFFAOYSA-N 289.232 2.352 0 1 CEAF NC(=O)c1cccc2[nH]c(-c3n[nH]c4c(F)cccc34)nc12 587176244 IWXAZYAZFPMXBA-UHFFFAOYSA-N 295.277 2.344 0 1 CEAF C[C@@]1(c2cccc(Nc3ccon3)c2)COCC(N)=N1 169335899 CRVBAIKEFVZIOQ-AWEZNQCLSA-N 272.308 2.021 0 1 CEAF COC(=O)c1ccc(Nc2cc(C)nc3nc(C)nn23)cc1 4822885 ZIWDTFPNYHTOOT-UHFFFAOYSA-N 297.318 2.271 0 3 CEAF OCc1onc2c1CCO[C@H]2c1ccc(Cl)cc1 103188429 IBCYQSKOSLAJSO-ZDUSSCGKSA-N 265.696 2.482 0 1 CEAF Cc1cccc(CCOCc2nc3ncccc3c(=O)[nH]2)c1 58592108 IFDGBCXIVKYXRU-UHFFFAOYSA-N 295.342 2.386 0 1 CEAF CCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/c1cccs1 27414883 JWGXNHWOYCDYHK-NYCDYWJRSA-N 297.420 2.180 0 1 CEAF CCCNc1c(C(=O)OCC)cnc2c(CC)cnn12 26478143 WPBQGFVMQRJDKU-UHFFFAOYSA-N 276.340 2.290 0 1 CEAF COc1ccc(-c2cnc3nc(SC)nc(N)c3n2)cc1 27407864 XGKUQQIEKFZIAV-UHFFFAOYSA-N 299.359 2.400 0 1 CEAF C[C@H](O)C=CC[C@@H]1C(=O)CC[C@@H]1CCCC(=O)O 2356742082 PXFGJCCEZSDTQK-SRVKXCTJSA-N 254.326 2.164 0 1 CEAF NC(=O)c1ccsc1NC(=O)Cc1cc(F)ccc1F 71317647 ZPNNFVNLTCGAHN-UHFFFAOYSA-N 296.298 2.306 0 1 CEAF O=C(O)[C@H]1C[C@](O)(c2ccccc2)[C@@H](c2ccccc2)O1 40849244 FGUUVQJWAJCTJQ-INMHGKMJSA-N 284.311 2.489 0 1 CEAF C[C@@H]1C[C@H]1C(=O)N1CCC(Oc2cccnc2)CC1 199406925 QAFJXNMEFSBYEP-BXUZGUMPSA-N 260.337 2.107 0 3 CEAF O=C1CCCC2=NC(=S)N[C@@H](c3cccc(O)c3)[C@@H]12 141093092 PBBDLMCRRYZXJU-OLZOCXBDSA-N 274.345 2.132 0 1 CEAF Oc1nnc(SCc2ccc(Cl)cc2)nc1O 653725610 YRBQQBOHRRJZEB-UHFFFAOYSA-N 269.713 2.229 0 1 CEAF COc1cc2c3c(c1)O[C@](C)(c1cnns1)[C@@H](C2)C3=O 587449446 ANURGDZGOLIIMQ-XPTSAGLGSA-N 288.328 2.210 0 1 CEAF C=CC(=O)Nc1ccc(-c2nc3nccc(N)c3[nH]2)cc1 587244621 QCVAYQGBHAOUDU-UHFFFAOYSA-N 279.303 2.332 0 1 CEAF N=c1cc2[nH]c(C(=O)Cc3ccc(Cl)cc3)nc2c[nH]1 587072887 ZELTZSLPXSJBHC-UHFFFAOYSA-N 286.722 2.449 0 1 CEAF N=c1cc2nc(-c3cc(F)nc(N4CCCC4)c3)[nH]c2c[nH]1 587177584 OMQMIIYBZNIODI-UHFFFAOYSA-N 298.325 2.172 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](CO)(c1ccccc1)O2 587403505 HTYZHSRHOYBNOM-KRWDZBQOSA-N 283.327 2.430 0 1 CEAF O=c1c2cc(Cl)ccc2cnn1-c1cnc(Cl)cn1 587651799 OPTDWGBSLMFOCI-UHFFFAOYSA-N 293.113 2.483 0 1 CEAF Nc1c(F)cc(-c2nc3cnc(Cl)[nH]c-3n2)cc1F 587134269 DLUKRJKTRPGVCR-UHFFFAOYSA-N 281.653 2.485 0 1 CEAF NC(=O)NCCC[C@H](N)c1nc2cc3ccccc3cc2[nH]1 587260116 QQFYPSGKJQNDCC-LBPRGKRZSA-N 297.362 2.164 0 1 CEAF O=[S@](Cc1nc2cc3cn[nH]c3cc2[nH]1)CC1CC1 586957994 CDZYKQAIICZINA-IBGZPJMESA-N 274.349 2.098 0 1 CEAF CCc1ccc(C(=O)CCc2nc3c[nH]c(=N)[nH]c-3n2)cc1 587956435 BVRDMKHRGRYNGI-UHFFFAOYSA-N 295.346 2.095 0 1 CEAF COC(=O)[C@@H]1C[C@@H]1c1ccc(-c2nc3ncc[nH]c-3n2)cc1 587784451 HCYKRGADJFOABL-VXGBXAGGSA-N 294.314 2.248 0 1 CEAF Nn1c(-c2ccccc2)nc2cc(Cl)ccc2c1=O 5000253 DPHYHPWLCNWPAE-UHFFFAOYSA-N 271.707 2.431 0 3 CEAF O=C(O)C[C@H](c1ccco1)N1C(=O)c2ccccc2C1=O 1857633526 WJZLEHZMMXVNAR-LLVKDONJSA-N 285.255 2.092 0 1 CEAF OCCCn1cc(-c2ccc3ccccc3c2)nn1 1254112196 YUAPIJYRMIFIEA-UHFFFAOYSA-N 253.305 2.481 0 1 CEAF COc1ccc(S(=O)(=O)N[C@H]2C[C@H]3CC[C@@H]2C3)cc1 4724205 FCKQLXSXRQEBJJ-WDMOLILDSA-N 281.377 2.162 0 1 CEAF CCN1C(=N)N(C)/C(=C/c2c[nH]c3cc(F)ccc23)C1=O 53229675 CFIKNQMQZHORRL-DZYRLPQXSA-N 286.310 2.377 0 1 CEAF C[C@@H]1C[C@@H]2OC(=O)C3=CCC[C@]4(OC(=O)C[C@]14C)[C@@]32C 2356457870 AQZDDSPBDJXPNE-YTMVEMIDSA-N 276.332 2.370 0 1 CEAF CN1CCC(OC(=O)[C@@H](CO)c2ccc(Cl)cc2)CC1 29462219 SLMUFBLZNVZACF-AWEZNQCLSA-N 297.782 2.053 0 1 CEAF CN(C)CCN[C@@H]1c2ccccc2OCc2ncccc21 27876165 ROKHLFMOLSGZOU-KRWDZBQOSA-N 283.375 2.215 0 1 CEAF Cc1cccc(-c2nc3nc(C)cc(N(C)C)n3n2)c1 21173773 JDXGHTUMKSQVMX-UHFFFAOYSA-N 267.336 2.474 0 1 CEAF CC(=O)O[C@@H]1C[C@@H]2[C@H](C=C[C@@H]3COC(=O)[C@@]32C)C[C@@H]1C 2356537069 XIFXKIDNRFETQY-XOIZJIEVSA-N 278.348 2.330 0 1 CEAF CC(C)OC1=NS(=O)(=O)c2cc(Cl)ccc2N1 71297048 YSMSYTOEIHMMTG-UHFFFAOYSA-N 274.729 2.235 0 1 CEAF c1ccc(-c2cccc3c2O[C@@H](C2=NCCN2)CO3)cc1 40949724 LOGUSYSMQQMCJG-OAHLLOKOSA-N 280.327 2.495 0 1 CEAF NC(=O)c1ccc(-c2cc(-c3cccnc3)cnc2N)cc1 45368561 GGAANWCENRTBBI-UHFFFAOYSA-N 290.326 2.492 0 1 CEAF Brc1ccc(N2O[C@@H]3C=C[C@H]2C3)nc1 140206142 AZQJWEUYDDZNMM-DTWKUNHWSA-N 253.099 2.293 0 1 CEAF COc1c(O)cc2cc3c(c(O)c2c1C)C(=O)C[C@H](O)C3 238754424 IXAFUTXICOKIKF-SNVBAGLBSA-N 288.299 2.058 0 1 CEAF O=C(Oc1cccc(O)c1)[C@@H]1[C@@H]2CCC[C@H]1NCC2 473117299 YJVDSEPFCOTQFW-LERXQTSPSA-N 261.321 2.076 0 1 CEAF N[C@H]1CCc2cccc(-c3ccncc3F)c2CC1=O 473081606 COORWRHMWBBFKQ-HNNXBMFYSA-N 270.307 2.273 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](C(=O)C(F)(F)F)O2 587381717 KDWLXYWSSBMJGV-VIFPVBQESA-N 273.210 2.042 0 1 CEAF Cc1ccc(-c2nc(-c3nc4c[nH]c(=N)[nH]c-4n3)cs2)o1 587016173 HKMGARFIGQDSST-UHFFFAOYSA-N 298.331 2.409 0 1 CEAF COc1cc2c3c(c1)O[C@](C)([C@H]1CCCNC1)[C@@H](C2)C3=O 587439729 MSYAXMXMMIVIKH-PLQHRBFRSA-N 287.359 2.201 0 1 CEAF Cc1cc2nc(C3(O)CCOCC3)[nH]c2cc1F 586912624 FCDFOYCXTKWCOJ-UHFFFAOYSA-N 250.273 2.008 0 1 CEAF c1cc2nc(CC3CC3)[nH]c2cc1CN1CCOCC1 587964197 ZUAAXNWWIVHJQT-UHFFFAOYSA-N 271.364 2.348 0 1 CEAF Oc1nncc2nc([C@H]3C[C@H]3c3cccc(F)c3)[nH]c12 587160324 AXIHKDAILRNAKK-UWVGGRQHSA-N 270.267 2.469 0 1 CEAF Cc1nn(C(C)C)c(C)c1[C@@H]1c2c(cnn2C)CCN1C 963956334 WKWZTRRQQUPMHK-MRXNPFEDSA-N 287.411 2.392 0 1 CEAF Cc1coc([C@@]2(C)NC[C@H]3CC(=O)N(C)c4cccc2c43)n1 963028997 MRJDJSRRJQUBBO-DIFFPNOSSA-N 297.358 2.300 0 1 CEAF COc1ccc(-c2nc(C(=O)n3cccn3)co2)cc1 1772648601 GEXFBNAQTYRBJC-UHFFFAOYSA-N 269.260 2.235 0 1 CEAF COc1cccnc1C[S@@](=O)c1nc2cscc2[nH]1 13448583 MHDCLFYKCYCBST-IBGZPJMESA-N 293.373 2.336 0 1 CEAF O=S1(=O)N=C(NC2CCC2)Nc2cc(Cl)sc21 13491174 ZHGCRRVSTOTYSM-UHFFFAOYSA-N 291.785 2.014 0 1 CEAF CCC[C@]1(C2=NCCN2)CN(C)c2ccccc2O1 13518906 AVZLVMXUXUKAGP-OAHLLOKOSA-N 259.353 2.056 0 1 CEAF Cc1nc(N2CCCC2)ncc1C(=O)N1CCCCCC1 15778040 WLIDAUWBIOFJCI-UHFFFAOYSA-N 288.395 2.401 0 1 CEAF CCCCc1cncc(C(=O)[C@H]2CCN(C)C2=O)c1 205754424 KWEYYRHAQFSQAV-CYBMUJFWSA-N 260.337 2.085 0 1 CEAF CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1OC 28263598 OOJLJEDKMZDNKK-UHFFFAOYSA-N 286.379 2.365 0 1 CEAF O=C(NC1CCCC1)[C@@H]1CCC(=O)N1C1CCCCC1 219801 QSWQHWWUXOVMRI-AWEZNQCLSA-N 278.396 2.369 0 3 CEAF COc1cc2c(cc1OC)C(=O)N(c1ccc(O)cc1)C2=O 1639175 PHCDNFHIGYQWAV-UHFFFAOYSA-N 299.282 2.210 0 1 CEAF O=C(O)CSc1nccc(-c2ccc(F)cc2)n1 2548610 LXAKBQLDMSBKAX-UHFFFAOYSA-N 264.281 2.459 0 1 CEAF CC1=C[C@@H](C)[C@H](C(=O)O)[C@@H](C(=O)Nc2cccnc2)C1 6182271 BPTDYORIUWSERV-WXHSDQCUSA-N 274.320 2.323 0 1 CEAF COc1ccc(C2=C(C)C(NC(C)C)=NS2(=O)=O)cc1 6797178 KMNOAAKXRRVVEK-UHFFFAOYSA-N 294.376 2.166 0 1 CEAF C[C@H](C(c1ccccc1)c1ccccc1)N(CCO)CCO 26013734 DZVCYTCABASWEJ-MRXNPFEDSA-N 299.414 2.494 0 1 CEAF CCCCc1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1 26575632 RAKVLDVIIRBGPK-HNNXBMFYSA-N 290.363 2.491 0 1 CEAF c1coc(-c2nnc3n2ccc2nnc(-c4ccco4)n23)c1 28712778 ZKPCRQVJDBEMAE-UHFFFAOYSA-N 292.258 2.292 0 1 CEAF C[C@@H]1[C@H](O)CC[C@]2(O)C[C@]3(O)CC(C)(C)C[C@H]3[C@]12C 2356604634 BPWIBLSWJXEZJI-NQMKFHIASA-N 268.397 2.086 0 1 CEAF CCc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21 34461993 AZBGLEQDAYJKBP-NSHDSACASA-N 284.281 2.368 0 1 CEAF COc1ccc(OC)c(-c2nnc3cc(C)nc(C)n23)c1 42964305 VVIIYARPLOXWOK-UHFFFAOYSA-N 284.319 2.425 0 1 CEAF COc1ccc(C(=O)O[C@@H]2C[C@@H]3CC[C@H](C2)N3)cc1 238736462 FEHHOXDSQFCXRO-IMRBUKKESA-N 261.321 2.135 0 1 CEAF O=C(CCc1nnc(S)o1)c1nc2ccccc2[nH]1 95589819 UIBHAWHRGPMQPC-UHFFFAOYSA-N 274.305 2.050 0 1 CEAF Cc1nc(N)nc(-c2cccnc2Nc2cccc(O)c2)n1 95553289 ITUBWSOGJQVWCJ-UHFFFAOYSA-N 294.318 2.273 0 1 CEAF CN(Cc1nccn1C)C[C@@H]1CCOc2ccccc2C1 95529457 FGVNKDLDWZVDQP-CQSZACIVSA-N 285.391 2.493 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(C1=COCCO1)O2 587407488 IQNHAAZRKUTSNS-HNNXBMFYSA-N 275.304 2.189 0 1 CEAF CCc1ccc2nc([C@@H]3CSCC(=O)N3)[nH]c2c1 587042237 BFZGNFMHTXQTRE-NSHDSACASA-N 261.350 2.029 0 1 CEAF COc1ccc2c(c1)COc1cc(CC(=O)O)ccc1C2=O 169340379 OHSVANLSUDFQOJ-UHFFFAOYSA-N 298.294 2.446 0 1 CEAF O=C(O)c1ccnc(-n2nc(Cc3ccccc3)cc2O)c1 146790685 GAAWGDKZMZYRLG-UHFFFAOYSA-N 295.298 2.262 0 1 CEAF CCC(=O)CNc1nc(-c2ccccc2)nc2nc(C)cn12 13492003 UNEJRXOOCSPBHJ-UHFFFAOYSA-N 295.346 2.491 0 1 CEAF Cc1ccc(SCCN2CCN(C)CCC2=O)cc1 13661798 VNXVYINPQBOPFO-UHFFFAOYSA-N 278.421 2.251 0 3 CEAF O=c1[nH]sc(C2CCNCC2)c1Cc1ccccc1 13681973 VUKNNEXTWWCNCW-UHFFFAOYSA-N 274.389 2.494 0 1 CEAF in-vivo O=C(O)[C@H]1C[C@H]1c1nc(O)c2c3c(sc2n1)CCC3 1857636635 FSTPDNMLAIYLTA-RQJHMYQMSA-N 276.317 2.074 0 1 CEAF CCOC(=O)/C=C1/C(=O)Nc2ccc(Br)cc21 34170971 AJEDMQSDWJQCSG-RMKNXTFCSA-N 296.120 2.348 0 1 CEAF O=C(C=Cc1ccc(O)cc1)Nc1cc(O)ccc1C(=O)O 2356285171 QSUPRDNLJSCNSD-UHFFFAOYSA-N 299.282 2.448 0 1 CEAF C[C@H]1CCC[C@@H](NC(=O)c2n[nH]c(=O)c3ccccc23)[C@@H]1C 8772789 AWCZGANCVVJOCQ-MISXGVKJSA-N 299.374 2.478 0 1 CEAF CS[C@H]1C(=O)Nc2ccc(C3=NNC(=O)SC3)cc21 100800225 MKLIFWOTYHSBFT-SNVBAGLBSA-N 293.373 2.203 0 1 CEAF Cc1cc(C2CCN(C(=O)c3ccccc3)CC2)nc(N)n1 28760363 VRVSWQMRIHQTQQ-UHFFFAOYSA-N 296.374 2.387 0 1 CEAF Nc1ncnc2c1c(Oc1cc(F)ccn1)nn2C1CC1 1911583436 XRLUKHHCPFHMJO-UHFFFAOYSA-N 286.270 2.070 0 1 CEAF CC(=O)[C@@H](C[C@@H]1C(=O)C2CCN1CC2)C(=O)c1ccccc1 26383727 JXUWUFCHFOFZLT-HZPDHXFCSA-N 299.370 2.128 0 1 CEAF CN1CCN(COc2ccc3ccccc3c2)CC1 26668428 FBRXSFCLUJJCJU-UHFFFAOYSA-N 256.349 2.424 0 1 CEAF Cc1cccc(NC(=O)[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)O)c1C 64539039 LNTMJFIJYVUWII-RFGFWPKPSA-N 289.331 2.120 0 1 CEAF Cc1cc2oc3c(c(=O)c2c(O)c1Cl)[C@@H](O)CC3 2356613278 GDCLXDSAILTPDM-LURJTMIESA-N 266.680 2.440 0 1 CEAF Cc1c(O)cc([C@@H](C)[C@H](O)c2ccccc2)oc1=O 2356872717 ZAUWQODTNKADQK-YGRLFVJLSA-N 260.289 2.491 0 1 CEAF CCc1cc(O)n2nc(NCc3ccc(C)cc3)nc2n1 35562348 NKXPACVOPHLWHR-UHFFFAOYSA-N 283.335 2.313 0 1 CEAF O=C1CS[C@H](c2ccncc2)N1Cc1ccco1 37868915 VKDSHINGPZODLR-CYBMUJFWSA-N 260.318 2.449 0 3 CEAF CC(=N)NCc1cccc(CNCc2ccncc2)c1 45506690 GJXJTSVAMDBELG-UHFFFAOYSA-N 268.364 2.458 0 1 CEAF COC(=O)c1cc(N)c(NC(C)=O)cc1OC1CCCC1 40379114 PMIUPRKQEAQHAE-UHFFFAOYSA-N 292.335 2.335 0 1 CEAF Cc1cc2c(cc1O)[C@@H](C)C[C@@H](O)[C@@]2(O)C(C)C 140283456 CBQXOSRRUVUEKT-TZTCFGBESA-N 250.338 2.412 0 1 CEAF CN(C)[C@H]1C[C@H](c2c[nH]c3ccc(CC(N)=O)cc32)C1 253679971 ABNIHDGJNQLJKY-HAQNSBGRSA-N 271.364 2.003 0 1 CEAF CC(C)C[C@H](C(=O)O)N1C(=O)[C@H]2CC=C(Cl)C[C@H]2C1=O 299888097 ZWGQYPYNNLAWSN-HBNTYKKESA-N 299.754 2.003 0 1 CEAF COc1cc(C)ccc1OCc1nc2cncnc2[nH]1 587564580 LPBLVLWEQPHTDT-UHFFFAOYSA-N 270.292 2.249 0 1 CEAF CC[C@@H]1OCCC[C@@H]1c1nc2ccc(C(=O)OC)nc2[nH]1 586914560 WMHPUACZTMJYSV-CABZTGNLSA-N 289.335 2.417 0 1 CEAF Nc1ccc(Cl)cc1-c1ccc2c(O)nc(O)nc2n1 587368441 KDVVCZMTTOVZIV-UHFFFAOYSA-N 288.694 2.339 0 1 CEAF Oc1nc(O)c2ccc([C@@H]3C[C@@H]4C=C[C@H]3C4)nc2n1 587560946 CYPFKMSWZIHYPE-KHQFGBGNSA-N 255.277 2.116 0 1 CEAF COC(=O)c1ccnc2[nH]c([C@H]3C[C@@H]3C(F)(F)F)nc12 587093962 WJKYORRPUUETJN-BQBZGAKWSA-N 285.225 2.410 0 1 CEAF Cc1cc2[nH]c(Cc3cccnc3N)nc2c(C)n1 587254706 XFQKLGNTFMEXHK-UHFFFAOYSA-N 253.309 2.143 0 1 CEAF NC(=O)CCN[C@]1(c2ccccc2Cl)CCCCC1=O 1857593900 JISVAGFBGYTCKB-HNNXBMFYSA-N 294.782 2.143 0 1 CEAF O=C(O)c1ccnc(-c2nc(O)c3ccsc3n2)c1 1857615166 FENABBRLZBYAIS-UHFFFAOYSA-N 273.273 2.157 0 1 CEAF O=C(NCc1ccccc1)C1=C(C(=O)N2CCCC2)CCC1 13584689 CNWMCFLBRIFNIN-UHFFFAOYSA-N 298.386 2.406 0 1 CEAF NC(=O)CSC[C@H]1CNCC[C@@H]1c1ccc(Cl)cc1 13584898 ZAVZXAPSKRLFJQ-DGCLKSJQSA-N 298.839 2.252 0 1 CEAF O=C(O)[C@H]1CC=C[C@@H]2CCN(C3CCCCC3)C(=O)[C@@H]21 13830171 FRUSERMQRBBPRT-XBFCOCLRSA-N 277.364 2.445 0 1 CEAF CO[C@@]12C[C@@H]3CCC[C@@H](C)[C@@]3(C)[C@@H](O)C1=C(C)C(=O)O2 15055173 UTOHVMLCPJSXEB-OJTNFQOHSA-N 280.364 2.410 0 1 CEAF endogenous,in-man CCOC1=NCC(=O)N(CC)c2ccc(Cl)cc21 5650404 PMQWXHSRTJFLEQ-UHFFFAOYSA-N 266.728 2.490 0 1 CEAF CC(C)c1ccc2ncn(/C=C/C(=O)O)c(=O)c2c1 27431884 SHVQUBPOECYGEG-AATRIKPKSA-N 258.277 2.075 0 1 CEAF O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C(=O)N1CCc1ccccc1 102707142 JVJUDVYKKFBEOV-TUVASFSCSA-N 267.328 2.036 0 1 CEAF O=c1[nH]c(COCCc2ccccc2)nc2ncccc12 58592314 LGSQDXRBAWJCKK-UHFFFAOYSA-N 281.315 2.077 0 1 CEAF OCCN(CCO)CC(c1cccs1)c1cccs1 26006657 GBNJITWDGGPHPV-UHFFFAOYSA-N 297.445 2.228 0 1 CEAF Oc1ccc2cc1Oc1ccc(cc1)C[C@H]1CN[C@@H](CN1)C2 33806643 UOLONRFQMXQQFB-LSDHHAIUSA-N 296.370 2.213 0 1 CEAF in-vitro C[C@@H](NC(=O)c1csc(Nc2ccccc2)n1)C(=O)O 35518159 VBZRPLCNJSPHKH-MRVPVSSYSA-N 291.332 2.090 0 1 CEAF Nc1nnc2cc(-c3ccc4c(c3)OCO4)ccc2n1 40764161 NPUWWWDMPOMDAF-UHFFFAOYSA-N 266.260 2.003 0 1 CEAF NC(=O)c1cccc2oc(-c3ccccc3O)nc12 145490526 GXNUFYZTFACMFV-UHFFFAOYSA-N 254.245 2.299 0 1 CEAF O=C(O)c1nccnc1[C@H]1Nc2ccccc2S1 621476347 CKSADVMZVJISPD-NSHDSACASA-N 259.290 2.391 0 1 CEAF N[C@@H](Cc1nc2cnncc2[nH]1)c1ccccc1Cl 587059959 WHFYYPYODOTFHB-JTQLQIEISA-N 273.727 2.249 0 1 CEAF COc1ccc2nc([C@@]3(N)C[C@@H]3c3ccccc3F)[nH]c2n1 587157910 VKAMBVNCWBCHTH-QLJPJBMISA-N 298.321 2.447 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CN3CCC1CC3)O2 587395037 NMQPKAMTYSXMKA-INIZCTEOSA-N 272.348 2.007 0 1 CEAF CCC[C@@H](CCO)Nc1nc(N)nc2cccc(F)c12 223311706 CQNPXNLSGSIGBS-VIFPVBQESA-N 278.331 2.314 0 1 CEAF CO[C@@]12C[C@@H]3CCC[C@H](C)[C@@]3(C)[C@H](O)C1=C(C)C(=O)O2 13486282 UTOHVMLCPJSXEB-LVVWVTSZSA-N 280.364 2.410 0 1 CEAF in-man CN(C)CC[C@@H]1CN(C)C(=S)c2cc(Cl)cnc2O1 13821313 MSWSTFGMFSCANV-SNVBAGLBSA-N 299.827 2.055 0 1 CEAF C/C(=C\C=C\C=C\Cc1cnco1)[C@@H](O)C(C)(C)C(N)=O 14556239 MRTUFVRJHFZVOT-MCVUQSHSSA-N 290.363 2.148 0 1 CEAF CCC[C@@H](O)CCCCC[C@@H]1C[C@@H](O)CC(=O)O1 14723901 GLHLYMKRRJPSBW-JHJVBQTASA-N 258.358 2.164 0 1 CEAF CC[C@H]1CC[C@@H](n2c(O)nc3ncc(N)cc3c2=O)CC1 1857534748 RUIBOTJWFKGLEJ-JGZJWPJOSA-N 288.351 2.221 0 1 CEAF O[C@](c1ccc(F)cc1)(c1ccccn1)C1CCNCC1 34347962 WKUNEGGDEONMQW-KRWDZBQOSA-N 286.350 2.456 0 1 CEAF Cc1nnc2n1-c1ccccc1C(=S)N1CSC[C@H]21 1649465 WHRTZGCLIOSHIR-LLVKDONJSA-N 288.401 2.312 0 1 CEAF O=C1Oc2ccc(cc2)[C@@H](O)CNc2cc1ccc2O 2356339671 SUCINPRFZZSBGM-AWEZNQCLSA-N 271.272 2.070 0 1 CEAF CCCSc1nc(=O)cc(O)n1-c1cccc(OC)c1 1911581090 GBPWTNHLWXGEIK-UHFFFAOYSA-N 292.360 2.449 0 1 CEAF Cc1cnc(NCCc2ccccn2)nc1-c1ccnn1C 20860605 JHBCYGVABXVTTL-UHFFFAOYSA-N 294.362 2.235 0 1 CEAF Cc1cc(=O)[nH]nc1/C=C/c1ccc(-n2ccnc2)cc1 27092864 IWOJMGIUYOGFEH-QPJJXVBHSA-N 278.315 2.434 0 1 CEAF COc1ccc(-n2nncc2-c2ccncc2)cc1 26162180 WWPJAOOIHJZFGC-UHFFFAOYSA-N 252.277 2.338 0 1 CEAF C/C=C(\NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O 26024685 GLLUXOCLWVVLHP-OIXVIMQBSA-N 263.337 2.307 0 1 CEAF CNC(=O)N[C@@H]1c2ccccc2Oc2ncccc21 28006791 MONJIOPSNRQRPS-GFCCVEGCSA-N 255.277 2.206 0 1 CEAF CCC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)O[C@H]1N2C 2356493863 IYQVTSLPBVDEPZ-HZPDHXFCSA-N 290.363 2.303 0 1 CEAF C[C@]1(O)CC[C@@H]2[C@@H]1C=CCC[C@](C)(O)[C@@H]1C[C@@H]1[C@]2(C)O 2356583545 XECZYWPBCYXBMY-LZSAJCEQSA-N 280.408 2.252 0 1 CEAF CC(C)[C@@H]1C[C@@]2(C)[C@H](C(=O)CC[C@H]2C)[C@H](O)C1=O 2356787024 BEJOJZGENLFLEF-UCTJBKIYSA-N 252.354 2.214 0 1 CEAF CO[C@H]1C=CC2=CCN3CCc4cc5c(cc4[C@@]23C1)OCO5 70454459 TVOFUERNMZTYRM-KBXCAEBGSA-N 297.354 2.384 0 1 CEAF endogenous,in-man COc1ccc(N)c(C2=NN(C(C)=O)C(C)(C)S2)c1 73388082 ZNTHFDKIAXZLTF-UHFFFAOYSA-N 279.365 2.270 0 1 CEAF CNc1nc(C)nc2c1ncn2Cc1ccccc1 40979769 UNJNDNOUIXLENW-UHFFFAOYSA-N 253.309 2.225 0 1 CEAF NC(=O)c1cccc2cc(-c3ccccc3)c[n+]([O-])c12 40409630 CWDRIRHGOWGLEJ-UHFFFAOYSA-N 264.284 2.239 0 1 CEAF Cc1cc(C(=O)CC/C=C/C(=O)O)c(O)cc1O 199622611 GVLNMYQUWRBNBY-HWKANZROSA-N 250.250 2.010 0 1 CEAF CNC(=S)N1NC2=C(CCCC2)[C@@H]1c1ccco1 45391751 KYJGZBFCLPEGEX-GFCCVEGCSA-N 263.366 2.473 0 1 CEAF c1ccc(-c2cccc3c2O[C@H](C2=NCCN2)CO3)cc1 40949723 LOGUSYSMQQMCJG-HNNXBMFYSA-N 280.327 2.495 0 1 CEAF Cc1nc2cccc(-c3cc4c(=O)nc[nH]c4[nH]3)c2nc1F 222236073 YQNRJIVXSJXMNU-UHFFFAOYSA-N 295.277 2.309 0 1 CEAF NC(=O)c1cc2cc(C3CC3)c(C(F)(F)F)nc2nc1N 95553154 JFRIRYJINQESAV-UHFFFAOYSA-N 296.252 2.207 0 1 CEAF Cc1cc(C)nc(N2C[C@H]3C(c4ccccc4)=NO[C@H]3C2)n1 263590349 TUWFZVBXZPZKPA-CABCVRRESA-N 294.358 2.333 0 3 CEAF O=C1Nc2ccccc2[C@@]1(O)c1c[nH]c2ccc(F)cc12 299831534 QMXKTXZWIQFQSV-MRXNPFEDSA-N 282.274 2.495 0 1 CEAF CC(C)(C)c1ccc(CC[C@@](O)(CC(=O)O)C(=O)O)cc1 653701716 QNFWRHKLBLSSPB-MRXNPFEDSA-N 294.347 2.207 0 1 CEAF CC[C@@H]1OCCC[C@H]1c1nc2cc(C(=O)OC)ncc2[nH]1 586912432 OQAAHIQITWAUGE-RNCFNFMXSA-N 289.335 2.417 0 1 CEAF CCOc1cc(-c2cccc(F)c2)nn1CCO 587871149 BJTDGDNAONSQRO-UHFFFAOYSA-N 250.273 2.080 0 1 CEAF O=C1CSc2ccc(-c3nc4ncc[nH]c-4n3)cc2N1 587043911 OUYXUPYSWLUHST-UHFFFAOYSA-N 283.316 2.016 0 1 CEAF CNC(=O)[C@H]1C[C@@H]1c1nc2cccc(C(F)(F)F)c2[nH]1 587235025 KQALWTYTSINGCZ-BQBZGAKWSA-N 283.253 2.431 0 1 CEAF Nc1ncnc2[nH]c([C@H]3C[C@@H]3c3cccc(F)c3)nc12 587161730 QHCOTCKZJKFEBE-ZJUUUORDSA-N 269.283 2.345 0 1 CEAF COC(=O)c1cccc2[nH]c(/C=C/C=C/C(=O)O)nc12 587969753 WDDCFJLURJKMHM-ZESFLVPWSA-N 272.260 2.004 0 1 CEAF COC(=O)/C(=C/O[C@@H]1C=C(C)C(=O)O1)c1ccccc1 1857754473 WJDWZYXKJSRBOC-SRXBQZRASA-N 274.272 2.046 0 1 CEAF CN(C)C/C=C\c1cccc(C(F)(F)P(=O)(O)O)c1 13649151 BCYHWGPSLXAAQG-XQRVVYSFSA-N 291.234 2.488 0 1 CEAF CN(C(=O)[C@H]1CCC(=O)N(C2CC2)C1)C1CCCCC1 15072239 RVVWUKDZCMGNMP-LBPRGKRZSA-N 278.396 2.179 0 3 CEAF O=C(O)c1[nH]c(-c2ccccc2C(F)(F)F)cc(=O)c1O 1857621740 RJFYKQONZNPIBU-UHFFFAOYSA-N 299.204 2.465 0 1 CEAF COc1c(S)cnn(-c2cccc(Cl)c2)c1=O 211434 PYAGIKMJHGXHLC-UHFFFAOYSA-N 268.725 2.183 0 1 CEAF CC[C@@H](C)NC(=O)[C@H]1c2ccccc2C(=O)N1C1CC1 427208 KZCNTMVSYVOGLY-QMTHXVAHSA-N 272.348 2.261 0 1 CEAF CCN(CC)C(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@H]1C(=O)N(CC)CC 4215790 BXAMVNHBXFXFSK-LXTVHRRPSA-N 292.423 2.162 0 1 CEAF in-man CCN1C[C@@H](CCN(C)C)N(C)c2ccccc2C1=S 26287717 DXSXZHKDYBZNDX-CYBMUJFWSA-N 291.464 2.454 0 1 CEAF CCN(CC)c1nc2ccc(F)cc2n2cnnc12 26295527 PMGRYWNYNGBAGS-UHFFFAOYSA-N 259.288 2.263 0 1 CEAF CC(=O)N1C[C@@H]2C(c3ccccc3)[C@@H](C1)N2CC(F)(F)F 100083807 WEIKFCGNJVWZGX-CHWSQXEVSA-N 298.308 2.247 0 1 CEAF O=C(c1ccc(F)cc1)c1ccc2n1CC[C@H]2C(=O)O 25995995 QLPSJIRLKUYLSZ-LLVKDONJSA-N 273.263 2.430 0 1 CEAF CO[C@@H](c1ccccc1)C1C2CN(C)CC1CN(C)C2 26247213 KVUNNFLLHKJURP-GZUIOVLMSA-N 274.408 2.114 0 1 CEAF COc1cc(O)c2c(O)c3c(cc2c1)C[C@H](C)OC3=O 3647825 BWNCKEBBYADFPQ-ZETCQYMHSA-N 274.272 2.361 0 1 CEAF biogenic COc1ccccc1-c1nnc2ccc(NC3CC3)nn12 38527320 PWPZNYSCMMGMKN-UHFFFAOYSA-N 281.319 2.374 0 1 CEAF COc1ccc2c3c1C[C@H]1C[C@@H](O)C=C[C@]31CCN(C)C2 36338471 JAIGPHGCKXAEOM-QWQRMKEZSA-N 285.387 2.262 0 1 CEAF CN1CCO[C@H](Cc2cccc(C(F)(F)F)c2)C1=O 34418606 XQCRMYAQKALQIN-LLVKDONJSA-N 273.254 2.105 0 1 CEAF O=C(NC[C@@H]1NCCc2ccccc21)c1cccc(F)c1 314584068 QJTLYJXTHUXHBF-INIZCTEOSA-N 284.334 2.443 0 1 CEAF CN1CCC=C([C@H]2SCC(=O)N2Cc2ccccc2)C1 45301074 GDUOJLYDLHEXOD-MRXNPFEDSA-N 288.416 2.350 0 1 CEAF CCOC(=O)c1c(O)c(=O)[nH]c2ccc(Cl)cc12 84740124 OWDAQVRPXPZJEE-UHFFFAOYSA-N 267.668 2.064 0 1 CEAF CC1=C2CC[C@@H](C)[C@@H]3CCC(=O)O[C@@]3(C)[C@@H]2OC1=O 238745759 XAQSXFAVDKSCKX-QZSOFHCFSA-N 264.321 2.370 0 1 CEAF COC(=O)[C@@]1(Cc2ccccc2)CC(=O)OC1(C)C 142752097 IUZCCYCXUCJXTE-OAHLLOKOSA-N 262.305 2.114 0 1 CEAF CN(C)C(=O)OCC[C@H](COc1ccc(F)cc1)N(C)C 473086096 GYGPLTDRQGXSGE-CYBMUJFWSA-N 298.358 2.223 0 1 CEAF CNc1c(F)cccc1-c1nc2cc[nH]c(=N)c2[nH]1 587135955 SVBFVDADTAUJRA-UHFFFAOYSA-N 257.272 2.218 0 1 CEAF N[C@H](c1ccsc1)c1nc2c(S)nc(S)nc2[nH]1 587024573 BLZVTFLAQAWHHH-RXMQYKEDSA-N 295.418 2.040 0 1 CEAF Cn1cc(-c2nc3cccc4c3c(c2CC(=O)O)CC4)cn1 587211777 WRCQYYVDWFHSQV-UHFFFAOYSA-N 293.326 2.361 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)-c1cc(F)ccc1OCC3 587370462 WYDXHHDFELTXSQ-UHFFFAOYSA-N 299.261 2.177 0 1 CEAF CC1CC2(C1)NCCc1ccc(C(=O)N(C)C)cc12 962922777 HMYLFQUXJCVVOD-UHFFFAOYSA-N 258.365 2.159 0 1 CEAF O=C(Cn1cc(-c2cccs2)nn1)Nc1nccs1 1857558039 VESDAMGXFAGKOJ-UHFFFAOYSA-N 291.361 2.102 0 1 CEAF Cc1ccc(CS(=O)(=O)CCN2CCCC2)cc1 103249098 MSOMSXCNYOVEMT-UHFFFAOYSA-N 267.394 2.006 0 1 CEAF O=C(O)[C@H]1[C@@H]2C=C[C@H](C2)[C@@H]1C(=O)Nc1cccc(F)c1 101134727 FANNLHCEDDRGKZ-PNZRWIHMSA-N 275.279 2.287 0 1 CEAF CC(=O)c1c(C)n(CCN2CCOCC2)c2ccccc12 27639700 QZELEOJFAQQWKG-UHFFFAOYSA-N 286.375 2.485 0 1 CEAF CNC(=O)[C@@H]1CCc2cccc3c4c(n1c23)CCC4 28099888 BFZZOIBFLKRIEA-AWEZNQCLSA-N 254.333 2.363 0 1 CEAF CSC1=NC(=O)[C@@]2(CC(C)(C)Oc3ccc(F)cc32)N1 29309195 UJDVBAOVGWHYFU-AWEZNQCLSA-N 294.351 2.431 0 1 CEAF CC[C@@H]1Cc2c([nH]c3ccc(OC)cc23)[C@H](C(=O)O)N1 28948174 XYWKVJOWOSIIEX-XLKFXECMSA-N 274.320 2.227 0 1 CEAF CC1=C[C@@]2(O)CC(C)(C)C[C@@]23O[C@@]1(O)CC[C@@H]3C 2356619905 YCTDLGNLUVIXEV-PUPMMZHASA-N 252.354 2.371 0 1 CEAF Cc1ccc(CNc2cc(-c3n[nH]c(N)n3)ccn2)cc1 29395333 YOEOZBZNVUMRSN-UHFFFAOYSA-N 280.335 2.369 0 1 CEAF CC(=O)N1C[C@@]23O[C@@H](C[C@@H]2CC12CCCCCC2)[C@H]1O[C@@H]13 504043961 HBSVSXMSHFCYOY-LBKYZSNHSA-N 291.391 2.257 0 1 CEAF biogenic CC(=O)N1CCC(c2ccc(Br)cc2)=N1 35976860 HXYCOMWEFPNMSP-UHFFFAOYSA-N 267.126 2.405 0 1 CEAF CCOC(=O)c1cc(/C=C\c2cccc(OC)n2)on1 45245683 JUIUBNSFKUWLFY-FPLPWBNLSA-N 274.276 2.425 0 1 CEAF COC(=O)c1cc(Cc2ccccc2)c(=O)[nH]c1C 84713016 YZBNCMYXGFPGCS-UHFFFAOYSA-N 257.289 2.061 0 1 CEAF CON1c2ccccc2[C@H](O)[C@]12CN=C(SC)S2 299847376 GXHXCHAETADHEX-CMPLNLGQSA-N 282.390 2.264 0 1 CEAF CC(C)C[C@@H](CN(C)C)c1ccc2c(O)nc(O)nc2n1 587369185 DQPXRJQSMHXFMQ-JTQLQIEISA-N 290.367 2.127 0 1 CEAF C[C@H]1C(=O)CC[C@H]1Cc1nc2ccc(CCO)cc2[nH]1 587963283 MGZCBUDJIYYGKU-PWSUYJOCSA-N 272.348 2.255 0 1 CEAF NC(=O)c1cccc2nc(/C=C/c3ccc(N)cc3)[nH]c12 587251280 AYIRYKJXKXFCLO-RMKNXTFCSA-N 278.315 2.414 0 1 CEAF N=c1nc(O)c(-c2nc3cc(Cl)c(F)c(F)c3[nH]2)c[nH]1 587253162 CIROYADIMUUWBW-UHFFFAOYSA-N 297.652 2.070 0 1 CEAF CC(C)C[C@H](O)c1nc2cc3nc(O)[nH]c3cc2[nH]1 586900211 BGZQKBGCOXAXQI-NSHDSACASA-N 260.297 2.224 0 1 CEAF COc1cc2c3c(c1)O[C@]1(CC[C@H](C)C1=O)[C@@H](C2)C3=O 587447212 NSYFNLWUTXBJKF-LFZOIZTFSA-N 272.300 2.180 0 1 CEAF Cc1ccnc2c1CCN[C@H]2c1cnn(-c2ccccn2)c1 963071389 RQENJCLOOURENO-INIZCTEOSA-N 291.358 2.206 0 1 CEAF CCc1c(OC)cc2c(c1O)C(=O)[C@H](C)[C@@H](C)[C@H]2O 1857577735 JFNNPGMHINACMO-OTPXZMOZSA-N 264.321 2.465 0 1 CEAF CN(C)Cc1ccc(CSCCNc2ncccn2)o1 1772646724 HOYUJCRHOOCRBJ-UHFFFAOYSA-N 292.408 2.477 0 1 CEAF COC(=O)/C(=C/c1ccc(Cl)cc1)C[P@@H](=O)O 1772652599 ZXACCUFFHHCZTD-RMKNXTFCSA-N 274.640 2.363 0 1 CEAF O=c1cc(-c2ccc(F)cc2)oc(N2CCOCC2)c1 13538725 PERAFXFTWFWDNO-UHFFFAOYSA-N 275.279 2.283 0 1 CEAF in-vivo COc1ccc2ccc(=O)oc2c1C(=O)[C@@H](O)C(C)C 14611113 AXWOJBDMPALXHM-ZDUSSCGKSA-N 276.288 2.001 0 1 CEAF biogenic,in-vitro CCc1ccc(OC[C@@H](O)CN2C[C@H](C)O[C@@H](C)C2)cc1 15919605 IUQTWVYKRPQSDB-DZKIICNBSA-N 293.407 2.098 0 1 CEAF Cn1cc[n+](COCCCc2ccccc2)c1CN=O 169712995 GYGWQEBSBLGTRJ-UHFFFAOYSA-N 274.344 2.186 0 1 CEAF Cc1cccc2c1C(=O)[C@H]1[C@@H](CC[N@@+]3([O-])CCC[C@H]13)O2 255225768 LFOPKUNXBOAHAB-MDRZDLKXSA-N 273.332 2.436 0 1 CEAF C[C@@H]1CCCC=CC(=O)O[C@H](C)CC[C@@H](O)C=CC(=O)O1 2356308249 FXZWKEGAYIOOIP-MGPQQGTHSA-N 296.363 2.287 0 1 CEAF CC(=O)c1cccc(NC(=O)[C@](C)(O)C(F)(F)F)c1 26375536 KOXKLJTZGVGZJM-NSHDSACASA-N 275.226 2.141 0 1 CEAF Cc1ccc2ncn(CCCCn3ccnc3)c(=O)c2c1 26390918 SDYZIDSBYRBCAJ-UHFFFAOYSA-N 282.347 2.382 0 1 CEAF CN(C)C1=C(c2ccc(Br)cc2)C(=O)OC1 66074261 UQJCZIAHXUQMSO-UHFFFAOYSA-N 282.137 2.279 0 1 CEAF COCCNC(=O)c1ccc(-c2cn[nH]c2)c2ccoc12 61903670 SXHRZPQVNZBNSJ-UHFFFAOYSA-N 285.303 2.199 0 3 CEAF CCNC(=O)[C@H]1CCCN(C(=O)c2ccccc2)CC1 61905231 GSEYHEBNRGJJOC-ZDUSSCGKSA-N 274.364 2.065 0 3 CEAF CCc1nn(C)c(-c2nnc(SC)o2)c1Cl 39152685 VBQBBSAWJUZYRU-UHFFFAOYSA-N 258.734 2.408 0 1 CEAF CC(=O)N1N=C(c2ccncc2)O[C@@H]1c1ccccc1 72178689 DVASYSZKJWOZAC-OAHLLOKOSA-N 267.288 2.321 0 1 CEAF Cc1cnc(N2C[C@H](C)O[C@@H](C)C2)nc1NCC1CC1 82202908 QSMFDRFQDCOZNH-RYUDHWBXSA-N 276.384 2.221 0 1 CEAF CC(C)(O)[C@H](O)Cc1c2ccoc2cc2oc(=O)ccc12 238747715 MWEVYJRFLDKUCW-CQSZACIVSA-N 288.299 2.214 0 1 CEAF COc1cc2oc(/C=C/[S@@](C)=O)cc(=O)c2cc1OC 473118032 KILVDOWCFTUPDR-DPZZJQGRSA-N 294.328 2.159 0 1 CEAF Cc1nc2nc(O)nc(O)c2cc1Cc1ccccc1 587560776 FUSFEKZQYSBMRN-UHFFFAOYSA-N 267.288 2.335 0 1 CEAF C[C@H](NC(=O)CC(F)(F)F)c1nc2cnccc2[nH]1 587094380 QXTLAUCRZGYSSH-LURJTMIESA-N 272.230 2.088 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](C(C)(C)CN(C)C)O2 587387683 RTYGWFUDPLNIPS-AWEZNQCLSA-N 276.380 2.499 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ncc(C)n1C)O2 587388916 BSNDYMHYENMTLW-CYBMUJFWSA-N 271.320 2.326 0 1 CEAF C[C@@H]1O[C@H]1c1nc2ccnc(Br)c2[nH]1 586917887 XUAIYRNYSIJFOZ-MHTLYPKNSA-N 254.087 2.180 0 1 CEAF N=c1[nH]ccc2nc(-c3cc(F)c(F)c(N)c3F)[nH]c12 587136900 PJYRYUKAZDNHKB-UHFFFAOYSA-N 279.225 2.037 0 1 CEAF CN1CCCN(c2ccnc(NCC(C)(C)C)n2)CC1 1857594962 OVINBYPHDFDIOA-UHFFFAOYSA-N 277.416 2.077 0 1 CEAF COC(C/C=C\[C@H](O)COCc1ccccc1)OC 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SCRKUUMCPIVVJM-UHFFFAOYSA-N 292.298 2.484 0 1 CEAF CC(=O)O[C@H]1C[C@@]2(C)[C@H](OC(C)=O)C[C@H]1C2(C)C 299816725 NVCJQWDGDMQBEX-CZXHOFHRSA-N 254.326 2.306 0 1 CEAF N[C@H]1CC[C@@H]1c1nc2c(Cl)c(Cl)cnc2[nH]1 587247117 WAHMVHXTSKHYCF-NJGYIYPDSA-N 257.124 2.469 0 1 CEAF FC(F)(F)c1cnc2[nH]c([C@@H]3CCOC3)nc2c1 586910725 ABRUFYCPLSOERT-ZCFIWIBFSA-N 257.215 2.481 0 1 CEAF COc1nccc2nc(C(C)(C)SCC(=O)O)[nH]c12 586959297 LOKLPPNBMYNIHS-UHFFFAOYSA-N 281.337 2.019 0 1 CEAF N[C@]1(c2nc3cnccc3[nH]2)C[C@@H]1c1ccccc1F 587154784 HAMXEHMQRWKTNY-MEBBXXQBSA-N 268.295 2.439 0 1 CEAF Nc1cccc(C(=O)O)c1-c1nc2cccc(C(=O)O)c2[nH]1 587250902 VJXWPBZKBDGLTI-UHFFFAOYSA-N 297.270 2.209 0 1 CEAF COc1c(F)ccc(F)c1-c1nc2c(O)ncnc2[nH]1 587133284 RMLJZBLUOOLNCU-UHFFFAOYSA-N 278.218 2.012 0 1 CEAF N[C@@H](CC1CCCCC1)[C@@H](O)COc1ccncc1 5975173 SCCSQJNTNWRNGV-GJZGRUSLSA-N 264.369 2.119 0 1 CEAF in-vitro CCO[C@H]1OC(C(=O)O)=C[C@@H](C(C)(C)C)[C@@H]1CCCO 12482788 NGNGWGXXXKSHCN-WDMOLILDSA-N 286.368 2.399 0 3 CEAF COc1c2c(c(OC)c(OC)c1OC)C(C)=NCC2 14724741 TVPUZRRHFOHEPI-UHFFFAOYSA-N 265.309 2.086 0 1 CEAF C[C@H]1CCCC=C[C@H]2C[C@H](O)C[C@@]2(O)CC=CC(=O)O1 254036075 YARPKTMEHCQHGA-YXWQFLTLSA-N 280.364 2.107 0 1 CEAF COc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1O 8581954 BZYKWEQWEPHEQZ-UHFFFAOYSA-N 299.334 2.371 0 1 CEAF COc1ccc(C(=O)O[C@H](N)c2ccccn2)cc1F 20662961 APDOKMWALCONFY-ZDUSSCGKSA-N 276.267 2.044 0 1 CEAF CCOCCNc1nc(SC)nc2ncccc12 27656519 DJWCFSOWBJUYKW-UHFFFAOYSA-N 264.354 2.195 0 1 CEAF CC(C)N1CC[C@]1(C)C(=O)Nc1ccc2c[nH]nc2c1 61904339 SLRHKQSZVFVTNB-OAHLLOKOSA-N 272.352 2.374 0 3 CEAF COC(=O)C[C@@](C)(O)C=C[C@H](CCC(C)=O)C(C)C 2356581274 QKMRLNALOSVLPT-ZFWWWQNUSA-N 270.369 2.498 0 1 CEAF COc1cc(C)c2c(c1OC)OC(=O)[C@H](C)[C@H]2OC 2356786338 ZZGHVNLMXNBIDC-LDYMZIIASA-N 266.293 2.255 0 1 CEAF Cc1c(O)cc(O)c2c1[C@H](C)[C@@H](C)O[C@@H]2CC(=O)O 2356796122 MVYNCALKQXJGNE-AZTOOPQRSA-N 266.293 2.444 0 1 CEAF CC(C)N1CC[C@@]1(C)C(=O)Nc1ccc2c[nH]nc2c1 61904338 SLRHKQSZVFVTNB-HNNXBMFYSA-N 272.352 2.374 0 3 CEAF NCC[C@@H]1CCOC2(O1)C1CC3CC(C1)CC2C3 71281974 YUAWOUDSFVMGIZ-DUTNFGBUSA-N 251.370 2.293 0 1 CEAF CC[C@H]1[C@@H](O)[C@H](C)C(=O)N1c1ccc(C#N)c(Cl)c1 43203282 SHAOFUWVZYWFRX-HJIKLVIJSA-N 278.739 2.334 0 1 CEAF O=CN1CCC[C@@H]2CCC[C@@H](CN3CCCCC3=O)[C@@H]21 139091287 LSNBIAKOKAZXBW-OFQRWUPVSA-N 278.396 2.036 0 1 CEAF CC(=O)O[C@H]1C[C@@H](C)[C@@H]2COC[C@@]3(C)CC(C)(C)[C@H]1[C@]23O 40918497 NGITWVNWZVAUIW-GKKOWQTJSA-N 296.407 2.388 0 1 CEAF CC(C)N1CCCC[C@@H](NC(=O)c2cccs2)C1=O 199719135 PIKJCIAFOQXTTD-LLVKDONJSA-N 280.393 2.267 0 3 CEAF CCOC(=O)[C@@H]1Cc2c(nc3cccc4c3c2CC4)CO1 587215853 OLOLVDZCIFPYAY-HNNXBMFYSA-N 283.327 2.338 0 1 CEAF Oc1nc(O)c2ccc(-c3c(O)cccc3Cl)nc2n1 587368810 PFNXJTQKJVRLFC-UHFFFAOYSA-N 289.678 2.462 0 1 CEAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCNC2)N1 587790549 DDYUYNKAXZCXKZ-ISVAXAHUSA-N 299.187 2.311 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnc(N(C)C)nc1)O2 587387927 UWBHXVDYLDJABC-AWEZNQCLSA-N 298.346 2.140 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(=N)[nH]c1)[C@@H](C2)C3=O 587430679 APRZEIAZGZPYMR-SJCJKPOMSA-N 296.326 2.166 0 1 CEAF COc1ccc(-c2nc(C[C@H](N)N=O)c(C)o2)cc1 957756654 GCAGRTRCNLDBRG-GFCCVEGCSA-N 261.281 2.252 0 1 CEAF C[C@]1([C@H]2CCC[C@@H](N)C2)NCCc2c(C(=O)O)cccc21 963130963 LQVKMYPLLQBTKZ-XWCIJXRUSA-N 288.391 2.263 0 1 CEAF Nc1ccc(-c2cn(-c3ccc(C(=O)O)cc3)nn2)cc1 81103441 GOWLCEQWOYBWGX-UHFFFAOYSA-N 280.287 2.215 0 1 CEAF C[C@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl 34121573 YWLLBOPMOKQGIQ-NSHDSACASA-N 272.135 2.493 0 1 CEAF C[C@H](CO)Nc1ccnc(Nc2ccc(F)c(F)c2)n1 1772654381 YKRPTDSPTXOVEV-MRVPVSSYSA-N 280.278 2.291 0 1 CEAF CCc1c(C)[nH]c(=O)c(N(C)C)c1C(=O)c1ccc(C)o1 5885997 UFRFBMPPBSGVSL-UHFFFAOYSA-N 288.347 2.444 0 1 CEAF CC(C)Oc1c(C(N)=O)sc2ccc(N)cc12 13603722 BWGAKEUPUATACM-UHFFFAOYSA-N 250.323 2.370 0 1 CEAF O=C(O)CCc1ccc2c(c1O)C(=O)c1c(O)cccc1C2 13606141 ABBWIVYVXSNIFS-UHFFFAOYSA-N 298.294 2.250 0 1 CEAF O=C1c2cccc3ccn(c23)CCN1[C@@H]1CN2CCC1CC2 166541936 IYUQYZMILCFRJI-MRXNPFEDSA-N 295.386 2.191 0 1 CEAF O=C1Cc2ccc(NC(=O)c3ccccc3)cc2CN1 1857647555 KWDIMUXCEPISSB-UHFFFAOYSA-N 266.300 2.111 0 1 CEAF CCCCOc1nsnc1C1=CCCN(C)C1 1548133 MHWUWCDFTFBXNV-UHFFFAOYSA-N 253.371 2.436 0 1 CEAF CC1(C)O[C@@H]2c3c(O)cccc3C(=O)C[C@H]2C[C@H]1O 2356412114 IBCUBHKJUWDAGK-PELMWDNLSA-N 262.305 2.196 0 1 CEAF CC(C)=CCc1ccc(O)c(C=O)c1C=C[C@@H](O)[C@H](C)O 2356415547 OHBXSRVIYYVINH-BLLLJJGKSA-N 290.359 2.468 0 1 CEAF CC(C)=CC[C@H](O)C(C)=CCC[C@]1(C)OC(=O)C[C@@H]1O 2356510803 MHJUERMCLHZDTI-DZKIICNBSA-N 282.380 2.497 0 1 CEAF Cc1nc2ncnn2c2c1CCN2c1ccccc1 28015757 FMNRKJBVWSWGJP-UHFFFAOYSA-N 251.293 2.127 0 1 CEAF O=C1N(c2ccccc2)C[C@@H]2CN(C3CCC3)CCN12 2356287797 PYZLRDUVURGAJS-HNNXBMFYSA-N 271.364 2.165 0 1 CEAF COc1ccc(-n2ncc3c2CC[C@@H](C(=O)O)C3)cc1 108247280 FXILQBCCRMCYRR-SNVBAGLBSA-N 272.304 2.070 0 1 CEAF CN(C)c1ccc(-c2[nH]c(=O)c3ccccc3[n+]2C)cc1 102964268 BKWOUMBGGHTMMC-UHFFFAOYSA-O 280.351 2.086 0 1 CEAF COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccco1 100816802 JTKJFONBRLHXGX-FHHTWYQTSA-N 273.332 2.319 0 1 CEAF C[C@H]1CC[C@@H]2CC(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32O4 27425148 LNPWBYLLMLESHW-GKCFGQDOSA-N 252.310 2.217 0 1 CEAF CC(=CCC(=O)O)CC=CC[C@@H](C)[C@@H](O)CC(=O)O 2356597463 IJESKJBEGUUTIB-NEPJUHHUSA-N 270.325 2.216 0 1 CEAF Cc1ccc(OC[C@@H](O)CNC(C)C)c2c1CCC2 28765394 JLECPPBHIADANW-ZDUSSCGKSA-N 263.381 2.221 0 1 CEAF Oc1ccc([C@@H]2[C@H](O)C[C@@H](O)[C@H]2c2ccc(O)cc2)cc1 2356791638 IUODUUMROXHVEF-QBPKDAKJSA-N 286.327 2.091 0 1 CEAF O=C(OCc1ccc(O)cc1)c1ccc(O)cc1O 66166838 JJJRYFPXKQHIAS-UHFFFAOYSA-N 260.245 2.160 0 1 CEAF Cc1nn2ncccc2c1-c1ccnc(NC2CC2)n1 38387220 FAGYWTJBSZCMQC-UHFFFAOYSA-N 266.308 2.069 0 1 CEAF Cc1cc(N2CCCCC2)nc2sc(C(N)=O)c(N)c12 38817299 KVDYSDFTDXNFFV-UHFFFAOYSA-N 290.392 2.276 0 1 CEAF CC1=C2C[C@H]3C(C)(C)CC[C@@H](O)[C@]3(C)C[C@]2(O)OC1=O 238786585 XCZOLMSEKNEVSJ-OJDYBEQGSA-N 280.364 2.146 0 1 CEAF COCC(=O)Cc1nc2ccc(Br)c(C)c2[nH]1 587563102 LRVPPKDXWWTLRR-UHFFFAOYSA-N 297.152 2.392 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@H]1CCCOC1)O2 587407201 ASKIGBNHUWILAV-HZMBPMFUSA-N 261.321 2.338 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(c1ncc[nH]1)[C@@H](C2)C3=O 587437112 DDXDTGWWNICVLR-ZUZCIYMTSA-N 270.288 2.081 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@H]1CCCCO1)O2 587412338 NHPFDEBHCIJDRO-KGLIPLIRSA-N 261.321 2.480 0 1 CEAF Cc1ccnc([C@H]2NCCc3c(C(=O)O)cccc32)c1 963128436 ADSOXYDJEITJRA-HNNXBMFYSA-N 268.316 2.323 0 1 CEAF COc1ccc(C[S@@](=O)c2ccc(C(=O)O)nc2)cc1 169337707 PCXWRPISFJRDBR-HXUWFJFHSA-N 291.328 2.096 0 1 CEAF CCc1c(O)nc2cc(OC)ccc2c1OC(C)=O 1857637980 NSZAZVMGGXDOKW-UHFFFAOYSA-N 261.277 2.437 0 1 CEAF C=CCN(CC(=O)Nc1cc(C)on1)C(=O)CCCC 6777964 IXUCGDOTKZCEQE-UHFFFAOYSA-N 279.340 2.126 0 1 CEAF Cc1oc(-c2ccoc2)nc1CN(C)[C@H]1CCOC1 12710888 BTBHYDWDZDJHET-LBPRGKRZSA-N 262.309 2.464 0 1 CEAF COC(=O)c1c(O)cc(OC)c2c1OC(C)(C)C=C2 13484876 MMWUCKMUROCXTC-UHFFFAOYSA-N 264.277 2.372 0 1 CEAF CCOc1ccc(NC2=NC(N)=NC3(CCCC3)N2)cc1 203718 IVPNHECIMXTNRI-UHFFFAOYSA-N 287.367 2.041 0 1 CEAF CN1[C@H]2CC[C@@H]1CC(OC(=O)c1cccc3[nH]cnc13)C2 385646 HANQCEUNTSKHKR-FOSCPWQOSA-N 285.347 2.345 0 1 CEAF CCCCNC1=C[C@H]2NC(=O)C=C(C(F)(F)F)[C@@H]2C=C1 101111655 LGTSVPUAFLVRNQ-CMPLNLGQSA-N 286.297 2.433 0 1 CEAF C[C@@H]1C(=O)O[C@H]2[C@@H]1CC[C@@H](C)[C@@H]1CCC(=O)O[C@]12C 2356499263 ZUHAFCDVANLIDK-QPWGVFISSA-N 266.337 2.306 0 1 CEAF CN1C(=O)CC[C@]1(O)c1ccc(C(F)(F)F)cc1 26838110 XNSZESNVBJATMM-NSHDSACASA-N 259.227 2.103 0 1 CEAF O=C1C=C[C@@H]2c3c(c4ccc(O)cc4n31)C=CN2O 2356867748 WVJWYKOKUOJEJC-LLVKDONJSA-N 254.245 2.274 0 1 CEAF COc1ccc(/C(O)=C(\O)c2ccc(OC)cn2)nc1 35977005 XKYUWKARMWXYFG-BUHFOSPRSA-N 274.276 2.436 0 1 CEAF CC(C)Oc1ccc(-c2[nH]ncc2CN(C)CCN)cc1 221189469 TXSFQHHRYLAEMB-UHFFFAOYSA-N 288.395 2.254 0 1 CEAF CCCCN1CN2Cc3ccc(C)cc3[C@@H]2CS1(=O)=O 96020140 CUMXDMCHTBCYCY-HNNXBMFYSA-N 294.420 2.255 0 3 CEAF COc1cc(C)c2c(N)c(C(=O)NC3CC3)sc2n1 653701723 SYUBZXWLNGUYKP-UHFFFAOYSA-N 277.349 2.088 0 1 CEAF COc1cc2c3c(c1)O[C@@H](c1cc(C)nn1C)[C@@H](C2)C3=O 587430437 FNMPGSQHFMXGCB-MEDUHNTESA-N 284.315 2.226 0 1 CEAF Nc1ccc(F)c(Cc2nc3cnc(Cl)[nH]c-3n2)c1 587141457 TZIDPMIWSXISJP-UHFFFAOYSA-N 277.690 2.270 0 1 CEAF Cc1ccnc2[nH]c(CSC(C)(C)C(=O)O)nc12 586959476 ORLQCNOEXFMBER-UHFFFAOYSA-N 265.338 2.363 0 1 CEAF O=C(Cn1cccn1)n1nc2cc1Oc1ccc(F)cc1-2 587876575 UFDJSTRLSFKXKE-UHFFFAOYSA-N 284.250 2.332 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C(=O)O)(C(C)C)O2 587409828 WUVZQLWNABQSIN-CQSZACIVSA-N 263.293 2.022 0 1 CEAF N=c1[nH]ccc2nc(C[C@@H]3OCCc4ccsc43)[nH]c12 587034906 JACJINGVFCQLBY-JTQLQIEISA-N 286.360 2.288 0 1 CEAF Cc1nc(N=c2[nH]nc(C(F)(F)F)o2)c(C)c(C)c1O 1857654429 CFKYTLSZASIVEW-UHFFFAOYSA-N 288.229 2.280 0 1 CEAF CCCNC(=O)[C@@](C)(Cl)C(=O)c1ccccc1O 5785089 YHTCXJBBBYKKDF-ZDUSSCGKSA-N 269.728 2.099 0 1 CEAF Cc1cc(O[C@@H]2CCOC2)cc(C(=O)Nc2ccccn2)n1 1857547485 NJMIGAFMRTXHKZ-GFCCVEGCSA-N 299.330 2.205 0 1 CEAF CN(C)c1ccc(-c2ccc3c(N)ncnc3n2)cc1 3814323 VGEHLSXZXFSLRZ-UHFFFAOYSA-N 265.320 2.340 0 1 CEAF Cc1cc(-c2c(Br)cc(C(=O)O)n2C)on1 387456 NMTXCHIPBZUHNC-UHFFFAOYSA-N 285.097 2.449 0 1 CEAF CCCNC1=C[C@H]2NC(=O)C=C(C(F)(F)F)[C@@H]2C=C1 101429475 YPJXEMZHDOWKIX-GXSJLCMTSA-N 272.270 2.043 0 1 CEAF CCCCNC(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1 26025864 CWPRMKSJVHGFQQ-UHFFFAOYSA-N 290.323 2.271 0 1 CEAF CC1=CC(C)(C)NC(=S)N1CCCn1ccnc1 101435327 ADTUFZYMXDDTLG-UHFFFAOYSA-N 264.398 2.146 0 1 CEAF CC[C@H]1C(=O)NC2=Nc3sc4c(c3CN21)CCCC4 27201650 NBEZXBZMLMPKHK-JTQLQIEISA-N 275.377 2.338 0 1 CEAF COC(=O)[C@H]1[C@@H](c2cccc(F)c2)C[C@@H]2CC[C@H]1N2 28476723 CKYDEMLAGYDNBA-DGAVXFQQSA-N 263.312 2.223 0 1 CEAF C/C(=C/CC[C@@](C)(O)[C@@H]1CC[C@@](C)(O)[C@H]1C)CO 211462824 QGUPPGVBDCWDSK-KBCVJJEVSA-N 256.386 2.253 0 1 CEAF C[C@H](O)c1nc(C(=O)O)cc2c3cc[cH-]cc-3nc12 70451095 HHNITSYNWCNZGE-ZETCQYMHSA-N 255.253 2.205 0 1 CEAF biogenic,in-vitro O=C(N[C@H]1CN2CCC1CC2)c1ccc2ccoc2c1 36079917 LGWFAAILRNJWJB-AWEZNQCLSA-N 270.332 2.257 0 1 CEAF CCCOc1cc(C)c(NC(=O)CCN)c(C)c1 39245185 RFELJRSFWNBKHL-UHFFFAOYSA-N 250.342 2.380 0 1 CEAF O=S1(=O)NCNc2c(-c3ccco3)cc(Cl)cc21 84670075 CTYWYCSGKXHUKS-UHFFFAOYSA-N 284.724 2.261 0 1 CEAF CCc1ccccc1CCCOC(=O)[C@@H](O)CC 95571789 BTEITIJSVWCKAT-AWEZNQCLSA-N 250.338 2.496 0 1 CEAF CC(C)C[C@H]1COc2c(Cl)cccc2S(=O)(=O)N1 96021245 AJYOYIDHMBKVHE-VIFPVBQESA-N 289.784 2.425 0 3 CEAF c1cncc(CN[C@H]2[C@H]3[C@H]4C[C@@H]5[C@H]6[C@@H](C[C@H]53)[C@@H]2[C@@H]64)c1 261086004 CNPQMMDLXZBMLB-YUKQVFTFSA-N 252.361 2.318 0 1 CEAF Cc1sc2c(c1C)CCN[C@H]2c1nnc(N)s1 963015472 BHZFPPGSDKKVTF-MRVPVSSYSA-N 266.395 2.034 0 1 CEAF O=C(O)[C@H]1CSc2ncc3c4ccccc4nc-3n21 13480430 CVIDYHVNYYVOGW-SNVBAGLBSA-N 271.301 2.268 0 1 CEAF endogenous,in-man CC(=O)OCCc1c(C)c(O)c2c(c1CO)CC(C)(C)C2 14516138 PBPCTYPCTJILEM-UHFFFAOYSA-N 292.375 2.423 0 1 CEAF Cc1cccc(N)c1N1C(=O)c2ccccc2C1=O 13651783 TVIQDQVPYOBSMV-UHFFFAOYSA-N 252.273 2.378 0 1 CEAF Cc1cccc(Cl)c1N1C(=O)CON(C)C1=S 3156 HWWSKRIPMRADMP-UHFFFAOYSA-N 270.741 2.143 0 1 CEAF O=C1[C@H]2CCCN2[C@@H](c2ccco2)N1c1nccs1 4121217 HYIFXSJIOTYFFI-MWLCHTKSSA-N 275.333 2.246 0 1 CEAF Cc1ccc(-c2nc(C[S@@](=O)CC(=O)O)c(C)o2)cc1 6919143 VNYUVLXVOCJGDW-FQEVSTJZSA-N 293.344 2.292 0 1 CEAF CC1(C)OC[C@@H](COC(=O)C=Cc2ccc(O)cc2)O1 2356446341 FUKGNSLDUOSYKO-CYBMUJFWSA-N 278.304 2.100 0 1 CEAF CC(C)OCCC/N=c1/c(-c2ccccc2)c(O)c1=O 103535577 LCLWEWYIQBYIBM-VKAVYKQESA-N 273.332 2.011 0 1 CEAF CNC(=O)Oc1cccc2c1CC[C@H]1CCN(C)[C@H]21 28464691 RPFDRSCDZJIZNM-HZMBPMFUSA-N 260.337 2.344 0 1 CEAF CC(=O)O[C@@H]1C[C@H](O)C2=CCC[C@H](C)[C@]2(C)[C@@H]1C(C)=O 2356811325 BNAOAWWKIDQKAF-FSDJSFAOSA-N 280.364 2.251 0 1 CEAF O=c1c2cccnc2ncn1Cc1cc2ccccc2[nH]1 32511815 KGNHNHRKMDCHTC-UHFFFAOYSA-N 276.299 2.321 0 1 CEAF O=C1Nc2ccccc2[C@@H]1[C@@H]1C(=O)Nc2ccccc21 45340001 OPAOUBVUJBGXML-ZIAGYGMSSA-N 264.284 2.458 0 1 CEAF Cc1c(O)c2ccccc2c2c1sc(=NCCO)n2C 377640486 NDMSSSOKNDYDRP-UHFFFAOYSA-N 288.372 2.300 0 1 CEAF COc1nccc2nc(C[C@H](C)CCC(=O)O)[nH]c12 587963559 ZLCBEYLNLSFJHU-MRVPVSSYSA-N 263.297 2.010 0 1 CEAF Oc1nc(S)nc2[nH]c(C3(F)CCCCC3)nc12 587132156 LKCIAVHCHJHZBL-UHFFFAOYSA-N 268.317 2.476 0 1 CEAF Oc1nc(O)c2ccc(-c3cnc4ccoc4c3)nc2n1 587556012 SIALQBPBWDVJBE-UHFFFAOYSA-N 280.243 2.244 0 1 CEAF CCc1ccc(-c2nc3c(O)nc(=N)[nH]c3[nH]2)cc1CC 586878328 CVXGYUIDNQZHOZ-UHFFFAOYSA-N 283.335 2.263 0 1 CEAF C[C@H](Oc1ccc(F)c(F)c1)c1nc2cnnc(O)c2[nH]1 587150165 KZJVNUFNMHIBFC-LURJTMIESA-N 292.245 2.477 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C(=O)O)(C(C)(C)C)O2 587409749 WKLNIKNECWHBNZ-HNNXBMFYSA-N 277.320 2.412 0 1 CEAF CN1CCc2cnn(C)c2[C@]12CSc1ccccc1C2 963954190 HMUIWOOGAXHNBN-INIZCTEOSA-N 285.416 2.452 0 1 CEAF CCCCN1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCO 1772582237 XICISZBYFZNCSS-HZMVEIRTSA-N 280.456 2.344 0 1 CEAF CSc1nn(Cc2ccccc2)c2nc(C)[nH]c(=O)c12 13585045 NXBADRKVGGLYGB-UHFFFAOYSA-N 286.360 2.198 0 1 CEAF COc1ccc2c(c1)c1c(n2C)CC[C@@H]1CNC(C)=O 13777860 WNYVSBGXEQLFKU-LLVKDONJSA-N 272.348 2.353 0 1 CEAF CC[C@@H](C)[C@H]1COCCS(=O)(=O)N1Cc1ccccc1 15933986 KBJQTCSRRSORNO-UKRRQHHQSA-N 297.420 2.263 0 3 CEAF CCn1nc(C)c2c1NC(=O)CN=C2c1ccccc1F 169335529 FNCSZWVVWMBHQV-UHFFFAOYSA-N 286.310 2.140 0 1 CEAF COC=C(C(=O)OC)C(=CC=Cc1ccccc1)CO 2356467620 XWGUZWPMRPXZLV-UHFFFAOYSA-N 274.316 2.322 0 1 CEAF CN1[C@@H]2CC[C@@H]1CC(O)(c1cccc(Cl)n1)C2 100049800 RNDYKJNMNAZMNN-NXEZZACHSA-N 252.745 2.179 0 1 CEAF c1ccc(CCN[C@H]2[C@@H]3[C@H]4C[C@@H]5[C@H]6[C@H](C[C@H]53)[C@@H]2[C@H]46)nc1 101700040 DUZKXKAAUHDBQA-UQEJVPLQSA-N 266.388 2.360 0 1 CEAF Cc1[nH]c(C(=O)NCCCN)cc2c3ccccc3nc1-2 100867305 AMEHQIIGDDNJQZ-UHFFFAOYSA-N 282.347 2.055 0 1 CEAF CCCCc1ccc(C(=O)O[C@@H](C)[C@@H](C)O)nc1 2356859421 SUNALTYKQWMYGQ-MNOVXSKESA-N 251.326 2.350 0 1 CEAF CC[C@H](C)C(NC(=O)[C@H](N)Cc1ccccc1)=C(O)O 69487672 OZCAGYSZBZXJMT-CMPLNLGQSA-N 278.352 2.004 0 1 CEAF endogenous,in-vitro CNc1ccc([C@@H](O)Cn2nnc3ccccc32)cc1 34821676 BZISPZAAVWUUHC-HNNXBMFYSA-N 268.320 2.207 0 1 CEAF O=[S@@](/C=C/c1ccc2no[n+]([O-])c2c1)c1ccccc1 45261205 HBEWWPHZXDWZLS-NDDJGDGRSA-N 286.312 2.240 0 1 CEAF CC1(C)OC(=O)c2c1ccn(CCc1ccc(O)cc1)c2=O 84711667 CMGQHDVSYBWUHN-UHFFFAOYSA-N 299.326 2.202 0 1 CEAF Cc1cccc(N2Cc3cccc(C(N)=O)c3C2=O)c1 45336285 AJTRMWCPDZKDMI-UHFFFAOYSA-N 266.300 2.254 0 1 CEAF O=C(c1ccccc1)c1ccc2[nH]c(NCCO)nc2c1 84726909 OUPUXLYNLNTIEQ-UHFFFAOYSA-N 281.315 2.198 0 1 CEAF CN(CCc1ccccc1)[C@H]1[C@H]2[C@H]3C(=O)[C@@H]4[C@H]5[C@H]3C[C@H]2[C@H]5[C@@H]14 261111516 IDXFKHDXIHNWAI-VPAKQUHVSA-N 293.410 2.486 0 1 CEAF Cc1ccc(-c2c(N)[n+](=O)c3ccccc3n2O)cc1 377840142 SJEJRDJGIJUEOF-UHFFFAOYSA-N 268.296 2.351 0 1 CEAF COc1ccc(-c2cn(C)c3ncnc(N)c23)cc1 473085479 WTGCEJWCQMZNEL-UHFFFAOYSA-N 254.293 2.226 0 1 CEAF NCc1cccc(-c2nc3ccc([C@H](N)N=O)cc3[nH]2)c1 587246070 BTXMFQBQAMLYDB-CQSZACIVSA-N 281.319 2.412 0 1 CEAF COc1ncc(F)cc1-c1nc2c(O)cccc2[nH]1 587175484 FDLPAOLRNLPNQY-UHFFFAOYSA-N 259.240 2.478 0 1 CEAF c1cnc2ccc3nc(C[C@H]4COCCO4)[nH]c3c2c1 586909172 FNNDKKVAUOPMEK-JTQLQIEISA-N 269.304 2.069 0 1 CEAF COC(=O)CC[C@H](N)c1nc2ccc3c(c2[nH]1)CCCC3 587258737 BUALWUWIGSKWNW-LBPRGKRZSA-N 287.363 2.395 0 1 CEAF Oc1nc(O)c2ccc(CCc3cccc(F)c3)nc2n1 587367936 BGPGMVXMVSKVDJ-UHFFFAOYSA-N 285.278 2.360 0 1 CEAF Nc1cccc(O)c1-c1nc2cc(C(=O)O)c(F)cc2[nH]1 587249655 HLSWETVVZFSCMQ-UHFFFAOYSA-N 287.250 2.355 0 1 CEAF COc1ccc(F)cc1-c1ccc2c(O)nc(O)nc2n1 587368257 LSICLTVVNRMQMY-UHFFFAOYSA-N 287.250 2.251 0 1 CEAF CCOC(=O)C[C@]1(c2cc[nH]c2)NCCc2c(C)ccnc21 963083533 CRGJPHIYDNGGIN-QGZVFWFLSA-N 299.374 2.061 0 1 CEAF COc1ccccc1-n1cccc1CN1CCN(C)CC1 19722597 XSUCDQICRNETSK-UHFFFAOYSA-N 285.391 2.233 0 1 CEAF O=C(O)CCn1cc(-c2cccc(Cl)c2)nn1 169345773 LAWXQWXNFUERPF-UHFFFAOYSA-N 251.673 2.073 0 1 CEAF CC1(C)CC(=O)[C@H]2C(=Nc3ccc(F)cc3S2(=O)=O)C1 169715465 RSEBODLMQKDAGY-CYBMUJFWSA-N 295.335 2.443 0 1 CEAF CNCC[C@]1(C)[C@H]2CC[C@H](C)[C@@]13C[C@H](O)C(C(=O)O)=C3C2 2356365582 OHGKOPAEXRCWCE-GPMVNZHBSA-N 293.407 2.184 0 1 CEAF Cc1nc(NCC2CC2)c2nnn(Cc3ccccc3)c2n1 4967301 XJADHQPVQKLSCP-UHFFFAOYSA-N 294.362 2.400 0 3 CEAF Cc1cc(=O)c2c(O)cc3c(c2o1)C[C@@H]1[C@H](O)CC[C@@H]1C3 2356283858 DUZSFWWHSXIVRO-SUZMYJTESA-N 286.327 2.293 0 1 CEAF C[C@@H](Nc1c(Nc2cccnc2)c(=O)c1=O)C(C)(C)C 101595731 PZOAMGLKNVWVPY-SECBINFHSA-N 273.336 2.268 0 1 CEAF N[C@H]1C[C@H](c2c[nH]c3ccc(C[C@@H]4COC(=O)N4)cc32)C1 102994973 ITXICYVPEAFHQO-GRYCIOLGSA-N 285.347 2.024 0 1 CEAF CC1(C)OC(=O)C(CNc2ccc3c(c2)CCC3)C(=O)O1 49785311 CRSLPIBUKAHUMY-UHFFFAOYSA-N 289.331 2.040 0 1 CEAF Cc1ccc(C(=O)CCN(CCO)C(C)(C)C)o1 45357627 LWZBVBBEWLVWMC-UHFFFAOYSA-N 253.342 2.254 0 1 CEAF CCCCCC[C@H]([C@@H](C)O)n1cnc(C(=O)N(C)C)c1 40506168 JJRWSOBZHRPKOQ-TZMCWYRMSA-N 281.400 2.477 0 1 CEAF CC(=O)OC/C(C)=C/[C@H](O)c1cccc(C(C)=O)c1 238759842 NHCBWWWLAOJMGX-VSGCLNPGSA-N 262.305 2.432 0 1 CEAF C[C@@H]1CCCN([C@]2(O)C(=O)Nc3ccc(Cl)cc32)C1 252096805 FOSJPPHEAAXQPF-YMTOWFKASA-N 280.755 2.169 0 3 CEAF CCOc1ccc(-c2n[nH]cc2CN(C)CCNC)cc1 473111576 AHBGFVBNHAXGOD-UHFFFAOYSA-N 288.395 2.127 0 1 CEAF O[C@@H](Cc1c[nH]nn1)c1ccc(Cl)cc1Cl 299832940 MJNYBCMECAHJQH-JTQLQIEISA-N 258.108 2.388 0 1 CEAF COc1ncc(F)cc1-c1nc2c(OC)cncc2[nH]1 587176675 ZQVMLLWEVNKYCP-UHFFFAOYSA-N 274.255 2.176 0 1 CEAF Cc1cc2[nH]c(-c3nc(Cl)cnc3N)nc2c(C)n1 587087455 QZLRRSUBOIATRI-UHFFFAOYSA-N 274.715 2.267 0 1 CEAF COc1cc2c3c(c1)O[C@@H](C1=COCC1)[C@@H](C2)C3=O 587453380 OCWLDSVSHMGQIP-NHYWBVRUSA-N 258.273 2.115 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)C[C@@H]3c1cccc(F)c1 587368630 UALZPWBLPQNAJT-SECBINFHSA-N 283.262 2.263 0 1 CEAF O=C(O)/C=C1\NN(Cc2ccccc2)C(=O)c2ccccc21 957741165 ZSMBXXJZMUDIKD-GDNBJRDFSA-N 294.310 2.273 0 1 CEAF CCOc1ccccc1-c1ncc(C(=O)O)c(OC)n1 169335245 NHEITUIABXYPTF-UHFFFAOYSA-N 274.276 2.249 0 1 CEAF COc1cccc(-c2ccc(CN(C)CCN)o2)c1 1772575486 XJPQLDRVEHLAHA-UHFFFAOYSA-N 260.337 2.346 0 1 CEAF CC(=O)N1CCc2[nH]nc(Nc3cccc(C)c3)c2C1 1772631300 LPWRLICNAUJRIQ-UHFFFAOYSA-N 270.336 2.366 0 1 CEAF Nc1ccc(NC(=S)N[C@@H]2C[C@H]3CC[C@@H]2C3)cn1 13600677 OHXXJCYWNSZXLP-IQJOONFLSA-N 262.382 2.139 0 1 CEAF COc1ccc(N)c(C(=O)CCNC(=O)C2CCCC2)c1 13677934 NMSXKXYWYUARSV-UHFFFAOYSA-N 290.363 2.157 0 1 CEAF COc1ccc2c(n1)C(=O)c1nccc3ccnc-2c13 27105225 NXHFYTNPRXAFAC-UHFFFAOYSA-N 263.256 2.245 0 1 CEAF CC(C)NC(=O)Nc1ccnc(-c2cccnc2)n1 27902045 NTAKWJMSIAKFNC-UHFFFAOYSA-N 257.297 2.069 0 1 CEAF CC(=O)N1C2=C(CCCC2)C(=O)NC12CCCCC2 6810811 VPOUUCHPWTZTIG-UHFFFAOYSA-N 262.353 2.453 0 1 CEAF Cc1ccc(C(=O)NC2=N[C@H](CC(C)C)CC(=O)N2)cc1 6817774 QLYGLCQZTHZWOS-CYBMUJFWSA-N 287.363 2.015 0 1 CEAF Cc1nc2[nH]c(N)nc2c(O)c1Cc1ccccc1 62242016 WAXVALNCIZIFRJ-UHFFFAOYSA-N 254.293 2.145 0 1 CEAF CC=C(CO)C1=C(CCO)C(C)(C)C[C@]1(C)CO 2356720702 GYABYKLKVQPSPD-OAHLLOKOSA-N 254.370 2.033 0 1 CEAF CC(C)CC[C@@]1(c2ccc(N)cc2)CCC(=O)NC1=O 28769313 FSQVFORGYDYVOK-INIZCTEOSA-N 274.364 2.379 0 1 CEAF CC(C=CC1CC1)=C[C@@H]1[C@H](O)[C@](C)(O)C2=CC=CCN21 2356817476 DLGNVCZMGCYTAX-HYVNUMGLSA-N 273.376 2.149 0 1 CEAF COc1cc(N[C@@H](C)c2c(C)nn(C)c2C)ncn1 32561727 CSRMGSDYTNXJRM-QMMMGPOBSA-N 261.329 2.009 0 1 CEAF CC(=O)O[C@@H]1Cc2c(ccc3ccc(=O)oc23)OC1(C)C 34820783 IQMXFAGTUXKIFK-CYBMUJFWSA-N 288.299 2.438 0 1 CEAF C[C@@H](c1ccccc1)n1cnc2ccncc2c1=O 32547764 ZBUJYYIMIOBQBU-NSHDSACASA-N 251.289 2.401 0 1 CEAF NCCCOc1cncc(/C=C\c2ccncc2)c1 84577654 KVYKDXMRLMPSGQ-IHWYPQMZSA-N 255.321 2.375 0 1 CEAF CC(C)=CCC[C@@H](C)C/C=C/C(=O)NC[C@H](N)CCO 40892615 BHXGDBUBPJCRLN-BKILABGBSA-N 282.428 2.141 0 1 CEAF O=C(Oc1cccc2oc(=O)[nH]c12)c1ccccc1 95601050 GCRUPOXBOGMLRE-UHFFFAOYSA-N 255.229 2.340 0 1 CEAF CCN1C(=O)CC[C@H]1C(=O)NCc1c(F)cccc1Cl 95565475 RLRZPGMRIWKFMY-LBPRGKRZSA-N 298.745 2.106 0 1 CEAF c1cnc2c(Nc3ccnc4ncnn34)cccc2c1 299862351 JNKONNHDGRSHSA-UHFFFAOYSA-N 262.276 2.416 0 1 CEAF N=c1cc[nH]cc1-c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587249222 JOTNREPCLPZPCJ-UHFFFAOYSA-N 290.229 2.359 0 1 CEAF NC(=O)c1ccc2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c2c1 587967267 MBBASRQULPIZKH-IQJOONFLSA-N 253.305 2.341 0 1 CEAF CC[C@H](O)c1nc2c(C)c(Br)cnc2[nH]1 586901354 SNIYXMSPVZUNFP-ZETCQYMHSA-N 270.130 2.472 0 1 CEAF NC(=O)c1ccc2[nH]c(C(=O)CCc3ccccc3)nc2c1 587953671 PQMXUEZGUKNXFG-UHFFFAOYSA-N 293.326 2.477 0 1 CEAF O=C(O)[C@@H]1NC[C@H]2CCc3nc4cccc5c4c(c3[C@H]21)CC5 587212577 SYGHIYBAPVPUCA-TYFHEEPYSA-N 294.354 2.036 0 1 CEAF Clc1ncc(-c2nc3cc4c(cc3[nH]2)OCCO4)cn1 587085759 GHRYMPYAYOTYNV-UHFFFAOYSA-N 288.694 2.445 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)C=C[C@H](C(F)(F)F)C3 587368106 IACXTTQRINXVMP-LURJTMIESA-N 283.209 2.184 0 1 CEAF CO[C@H]1/C=C\CCC[C@H](C)OC(=O)/C=C/[C@@H](O)/C=C\1 1772618122 HOWTUCZWGVMBAL-YGJWGCTESA-N 266.337 2.147 0 1 CEAF Cc1cc(C)c2c(c1)-c1nn(CCC(=O)O)c(=O)cc1CC2 13604590 GAVFGJYWNYCQIX-UHFFFAOYSA-N 298.342 2.100 0 1 CEAF COC(=O)[C@H]1C[C@H]2CC[C@H]([C@H]1c1ccc(O)cc1)N2C 169335586 NGUCHJIIURQZHM-BEAPCOKYSA-N 275.348 2.132 0 1 CEAF O=C(O)Cn1ccc(C(=O)c2ccc(Cl)cc2)c1 13493075 RXNAZIHGDSPESS-UHFFFAOYSA-N 263.680 2.457 0 1 CEAF CN1[C@H]2CC[C@H]1CC(OC(=O)COc1ccccc1)C2 102081927 FSWDRWKSFGBDPK-STQMWFEESA-N 275.348 2.234 0 1 CEAF COc1ccc(C2=[N+]([O-])C(C)(C)C(C)(C)N2[O])c(OC)c1 101110315 NSGFAQJKORCOOK-UHFFFAOYSA-N 293.343 2.179 0 1 CEAF C[C@@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C[C@@H](C)O 100796944 PNVHOXOJDAMHJP-SKNMWMDOSA-N 275.392 2.297 0 1 CEAF O=c1[nH]nc(-c2ccc(F)cc2)c2cc3c(cc12)OCO3 27518621 TZEBSQMVHCKDON-UHFFFAOYSA-N 284.246 2.458 0 1 CEAF CCCCNC(=O)N1OC[C@@H]2COc3ccccc3[C@@H]21 62225472 ZSCYFUTWSIRJTN-SMDDNHRTSA-N 276.336 2.493 0 1 CEAF COc1cccc(Cn2c(=O)oc3ccc(CO)cc32)c1 64526897 NEDGGMFLEMDXQY-UHFFFAOYSA-N 285.299 2.144 0 1 CEAF Oc1ccc2cc1Oc1ccc(cc1)C[C@@H]1CN[C@H](CN1)C2 31543503 UOLONRFQMXQQFB-CABCVRRESA-N 296.370 2.213 0 1 CEAF in-vitro O=c1[nH]c2ccccc2n1-c1cc(O)c(Cl)cc1O 72107514 MOXWHTCHMITCHL-UHFFFAOYSA-N 276.679 2.383 0 1 CEAF O=c1cc(N2CCOCC2)cc(-c2ccccc2)o1 49942508 VKOGCIIARBRLEC-UHFFFAOYSA-N 257.289 2.143 0 1 CEAF in-vivo NC(=O)c1cccc2[nH]c(C3CN(C4CCCC4)C3)nc12 40829607 PTDSTHHQYSGBJK-UHFFFAOYSA-N 284.363 2.004 0 1 CEAF CC(=O)[C@@H]1CC[C@H]2[C@H]1[C@@](O)(C(C)C)CC[C@]2(C)O 238734535 RCNOIOFNNXAZMP-YTFOTSKYSA-N 254.370 2.150 0 1 CEAF CN(C[C@H]1CCC[C@H]2CN(c3ncccn3)C[C@@H]12)C1CC1 299842027 IVQKJKFCZBNIIP-YCPHGPKFSA-N 286.423 2.423 0 1 CEAF N=c1cc2nc(Cc3c(F)cncc3Cl)[nH]c2c[nH]1 587176057 KUOVNNYOUPWWFZ-UHFFFAOYSA-N 277.690 2.149 0 1 CEAF C[C@@H](F)[C@@H](N)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587123082 HQQLMPRYDMMILF-PWNYCUMCSA-N 297.643 2.335 0 1 CEAF Cc1ccc(CCc2nc3cncnc3[nH]2)cc1N 587249415 AGQXGCCYWCZGLO-UHFFFAOYSA-N 253.309 2.029 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)C[C@@H](Cc1ccccc1)C3 587561480 ILGSCPHJORJVKX-NSHDSACASA-N 293.326 2.394 0 1 CEAF CC1=CC[C@@H](C(C)(C)OC(=O)CO[N+](=O)[O-])CC1 1857631228 WCKHPMHTMSWSKM-SNVBAGLBSA-N 257.286 2.263 0 1 CEAF CC(=O)N1CCc2c(c(Nc3cccc(C)c3)nn2C)C1 1772651643 FEVFEDHOYMRQIZ-UHFFFAOYSA-N 284.363 2.377 0 1 CEAF C[C@H]1CC(=O)[C@]2(CCCO)c3cccnc3C[C@@H]2C1 14583698 UUWWQFVGOFXKLC-WQGACYEGSA-N 259.349 2.263 0 1 CEAF CCOC(=O)[C@H]1Nc2c(OC)cccc2[C@@H]2OCC[C@H]12 169295841 XCUDWEUIZVWUCP-SWHYSGLUSA-N 277.320 2.130 0 1 CEAF N#CN[C@H]1C[C@H](O)c2ccc(-c3nc[nH]c4nccc3-4)cc21 1857774621 OSNRNYVOCOFEIX-KBPBESRZSA-N 291.314 2.125 0 1 CEAF O=C(O)c1ccc2c(c1)CC[C@@H](Cn1ccnc1)C2 28762846 VJJHOPPXRPHVCA-LLVKDONJSA-N 256.305 2.386 0 1 CEAF in-man CCC[C@H](O)[C@@H](O)C[C@H]1OCc2cccc(OC)c21 2356335397 YYSIAZPGBWLPDR-SGMGOOAPSA-N 266.337 2.179 0 1 CEAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@@H]1CCc1ccc(O)cc12 27102553 MKVVTIURJHUNFY-QBPKDAKJSA-N 276.376 2.366 0 1 CEAF CCCCNC1=NS(=O)N=C1Nc1ccc(F)cc1 63539938 ZDXCUVXIHVTLEU-UHFFFAOYSA-N 282.344 2.017 0 1 CEAF C[C@]1(O)CC[C@@H]2[C@@H]1C=CCC[C@](C)(O)[C@@H]1C[C@H]1[C@]2(C)O 2356583547 XECZYWPBCYXBMY-PUIOEWPLSA-N 280.408 2.252 0 1 CEAF CC(=O)O[C@@H]1C2=C(CO)CC[C@H](O)[C@]2(C)CC[C@@H]1C(C)C 2356736626 BOPJGUMWEZGIBT-OHFALNGGSA-N 296.407 2.434 0 1 CEAF O=C(c1ccc(F)cc1)[C@@H]1CN=C2C=CC=CN2C1 43080442 MYSLBAFASLRSGF-GFCCVEGCSA-N 256.280 2.422 0 1 CEAF CN1CCC[C@H]1CCCOC(=O)c1ccc(N)cc1 45337297 BMSRBIUHEPPDRN-AWEZNQCLSA-N 262.353 2.300 0 1 CEAF COc1cccc([C@@H]2C[C@H](CN3CCCC3)C(=O)N2C)c1 40950407 IULRNZWLOAZXHU-ZBFHGGJFSA-N 288.391 2.310 0 1 CEAF C[C@@H]1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@@H](C)O)[C@@H]3C[C@H]12 523041383 KOPULWGQPWTCEP-RFRGCPRJSA-N 252.354 2.371 0 1 CEAF biogenic CCOC(=O)C1=C(C)Nc2nccn2[C@@H]1c1ccco1 653745134 MUUZJZYBLWYVIJ-GFCCVEGCSA-N 273.292 2.328 0 1 CEAF Nc1nc(O)c2[nH]cc(C(=O)c3cccc(Cl)c3)c2n1 653808771 WJIAWAASQQGSSM-UHFFFAOYSA-N 288.694 2.130 0 1 CEAF Cc1ccc2c(ccc3nc([C@H]4CSCC(=O)N4)[nH]c32)n1 587044262 YHNHYALWDYFGJA-GFCCVEGCSA-N 298.371 2.324 0 1 CEAF Oc1ncnc2[nH]c([C@@H]3Cc4cc(Cl)ccc4O3)nc12 587079735 GFJGRAMAUAJAMS-VIFPVBQESA-N 288.694 2.388 0 1 CEAF CC(C)(C)N1C(=O)C=C(c2cccs2)[S@@]1=O 1857589197 DFAQSRKACBMKQG-INIZCTEOSA-N 255.364 2.393 0 1 CEAF Nc1nc(N)c2nc(/C=C/c3ccc(F)cc3)ccc2n1 1772634671 QDPBWDKSPBFUEV-ZZXKWVIFSA-N 281.294 2.499 0 1 CEAF O=c1c(O)c(-c2ccc(O)cc2)oc2c(O)ccc(O)c12 14757236 VASFLQKDXBAWEL-UHFFFAOYSA-N 286.239 2.282 0 1 CEAF CC[C@@]12CCN(C)[C@@H](Cc3ccc(O)cc31)[C@@]2(C)O 169342297 JIQJTLUJUKRHJQ-ARFHVFGLSA-N 261.365 2.051 0 1 CEAF Cc1c(O)cc2c3c1[C@@H]1O[C@H]4[C@H]5OC(=O)[C@@](CC2)([C@@H]4C)[C@H]3[C@@H]51 1857746408 UWRTUIWUUGYEMY-PNBQJEKGSA-N 298.338 2.362 0 1 CEAF COC(=O)N1CCC2(CC1)CN(c1ccccc1)C2 3955786 CFALXGYNSUEOBR-UHFFFAOYSA-N 260.337 2.355 0 1 CEAF O=c1[nH]c(CCCOc2ccccc2)nc2ncccc12 58582958 WXGQZEIPUJZAFI-UHFFFAOYSA-N 281.315 2.330 0 1 CEAF Cc1cc(N2C(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C2=O)ccc1Cl 29127158 OVMIORPNOMVMNH-MPZDIEGVSA-N 291.734 2.315 0 1 CEAF Cc1[nH]nc2c1c(NCCN)nc1ccc(Cl)cc12 28957031 CBFJNFHHGBLVOT-UHFFFAOYSA-N 275.743 2.444 0 1 CEAF COC(=O)C(C)=C1COc2cc3oc(=O)ccc3cc2O1 2356437123 HTLGPHRHFMZQSC-UHFFFAOYSA-N 288.255 2.011 0 1 CEAF Cc1ccc(C)c(C(=O)C[C@@H](SCC(=O)O)C(=O)O)c1 28473934 RLFZGROANNLIAT-GFCCVEGCSA-N 296.344 2.147 0 1 CEAF O=C1CCC[C@]23C[C@]24CCCN2CCC[C@@H](CN13)[C@H]24 2356451081 SKFHTRMKRSETCG-TUUVXOQKSA-N 260.381 2.016 0 1 CEAF CN1C(=O)[C@H](O)[C@@H](c2ccccc2)O[C@@H]1Cc1ccccc1 2356493559 WYWBHAHYHOTFAO-BRWVUGGUSA-N 297.354 2.146 0 1 CEAF CC(=O)N[C@H](Cc1ccc(O)c(CC=C(C)C)c1)C(=O)O 2356561869 LJFWHSLCSLLNMJ-CQSZACIVSA-N 291.347 2.033 0 1 CEAF COC(=O)C=Cc1ccc(OC)c(CC=C(C)CO)c1 2356729188 MBVNGKCANVTTFZ-UHFFFAOYSA-N 276.332 2.363 0 1 CEAF NCc1csc(Nc2nncc3ccccc23)n1 61903166 RRIWKKIUAZQNPW-UHFFFAOYSA-N 257.322 2.289 0 3 CEAF CC(=O)OC[C@H]1CC[C@H]2[C@@H](C=C[C@@H]3COC(=O)[C@@]32C)C1 35977145 XAWQKTLFXGDJQK-HAFSJTIUSA-N 278.348 2.331 0 1 CEAF CN(C)[C@H]1CCc2[nH]c3ccc(C(=O)O)cc3c2C1 39214034 XVHOAPGQWJBIDL-JTQLQIEISA-N 258.321 2.285 0 1 CEAF O=Cc1c(O)ccc2[nH]c(-c3cccc(C(=O)O)c3)nc12 199613546 JTPXNWBLUPWENT-UHFFFAOYSA-N 282.255 2.446 0 1 CEAF COc1cc2c(cc1OC)[C@@]1(C)OC(C)=CC(=O)N1CC2 96935336 YSACVJSBIWGPHE-MRXNPFEDSA-N 289.331 2.195 0 1 CEAF Cc1coc2c1[C@@H](O)[C@]1(C)[C@@H](C)CC[C@H](O)[C@@H]1C2=O 238748396 IINQVPBERPRLGN-KJZCUWKRSA-N 264.321 2.231 0 1 CEAF Nc1cccc(-c2nc3ccc(O)cc3[nH]2)c1C(=O)O 587250269 LOKSXMZKOMFLLY-UHFFFAOYSA-N 269.260 2.216 0 1 CEAF Clc1cnc2[nH]c(C[C@H]3COCCO3)nc2c1Cl 586909200 FZSLGLICJUZJNF-LURJTMIESA-N 288.134 2.223 0 1 CEAF N=c1cc2nc([C@@]34C[C@H]5C[C@@H](C3)C(=O)[C@H](C5)C4)[nH]c2c[nH]1 587970013 WYPCJFUKAXEYDF-FWTKRVKNSA-N 282.347 2.017 0 1 CEAF Nc1ncnc2[nH]c([C@H]3Cc4cc(Cl)ccc4O3)nc12 587080315 LZPGJFKDBZKQBM-SECBINFHSA-N 287.710 2.265 0 1 CEAF COC(=O)[C@H]1CC[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)C1 587400785 TVVFPOMYYONDLL-QFYYESIMSA-N 289.331 2.254 0 1 CEAF COc1cc2c3c(c1)O[C@](C)(Cn1ccnc1)[C@@H](C2)C3=O 587431639 PTZYANMNOVSMJP-BLLLJJGKSA-N 284.315 2.098 0 1 CEAF COc1cc2c3c(c1)O[C@@H](c1ccnc(C)n1)[C@@H](C2)C3=O 587437026 VOEBMFYWFODCCX-MEDUHNTESA-N 282.299 2.282 0 1 CEAF CN(C)[C@@H](c1ccc(F)cc1)c1nc2c(N)ccnc2[nH]1 587164540 VRDLHYYSGMOOEJ-ZDUSSCGKSA-N 285.326 2.330 0 1 CEAF CC(C)(C)OC(=O)N[C@@H]1CCCN(C(=S)S)C1 1772576529 DUEFZHKOWMRCHB-MRVPVSSYSA-N 276.427 2.190 0 1 CEAF O=C1O[C@@]2(CN3CCC2CC3)CN1c1ccccc1 13642514 HMRLBMUADUDKNY-HNNXBMFYSA-N 258.321 2.108 0 1 CEAF CCCOc1cccc(Cc2cnc(N)nc2N)c1 13801426 PGKKENSSRKRVNX-UHFFFAOYSA-N 258.325 2.021 0 1 CEAF CC(=O)OCCc1c(C)cc2c(c1C)C(=O)[C@@H](C)[C@@H]2O 14682736 KBPAOKSMUDDOIN-BONVTDFDSA-N 276.332 2.275 0 1 CEAF endogenous,in-man NC(=O)c1nn(Cc2ccccc2)c2c1ccc1[nH]ncc12 14945820 JDBPKYJFXBEHQR-UHFFFAOYSA-N 291.314 2.060 0 1 CEAF CC(C)COc1ncnc2[nH]cc(/C=C/C(=O)N(C)C)c12 208110806 OMSUAZHPXSYOQO-AATRIKPKSA-N 288.351 2.094 0 1 CEAF O=C(O)CCc1nc(O)c2c3c(ccc2n1)CCCC3 1857630222 JQPDNMQRZYBWJQ-UHFFFAOYSA-N 272.304 2.231 0 1 CEAF C[C@]1(c2ccc(Cl)c(Cl)c2)CC(=O)N=C(N)N1 28827211 BSPRSYCGMJBMNU-LLVKDONJSA-N 272.135 2.043 0 1 CEAF COC(=O)CC[C@H]1C(=O)c2c(C)nc3ccccc3c2C1=O 103286828 HEGQMNAYGKLNLQ-NSHDSACASA-N 297.310 2.492 0 1 CEAF NCCCCc1ccc(CCCCNCCCN)s1 28652620 IJSORLVBZCNNPT-UHFFFAOYSA-N 283.485 2.291 0 1 CEAF CCCCCn1ncc2c(N)c(C(=O)NCCC)cnc21 26574901 ZZMXPSUXVBZZEU-UHFFFAOYSA-N 289.383 2.344 0 1 CEAF CN(C)c1ccc(Nc2ncnc3ccncc23)c(N)c1 29133813 ACVULHIFDOOBFE-UHFFFAOYSA-N 280.335 2.417 0 1 CEAF COc1cc2c(cc1OC)-c1n[nH]c(-c3cncnc3)c1C2 28954425 IDUILALUGXPANO-UHFFFAOYSA-N 294.314 2.455 0 1 CEAF CC(C(=O)O)=C1C=C2C(C)(C)[C@@H]3C[C@H]3[C@@]2(C)OC1=O 2356635166 UGRZHFFMGZAMRB-IQMDTDKHSA-N 262.305 2.305 0 1 CEAF C[C@H]1OC(=O)C[C@H]2C(C(=O)O)=C[C@H]3CC(C)(C)C[C@@]312 36375467 ZMLAXRVFMBEJIF-TUMZMVEJSA-N 264.321 2.385 0 1 CEAF CNCCc1cccc(NS(=O)(=O)c2ccccc2)c1 36093372 HDPMFWVSPWUYPZ-UHFFFAOYSA-N 290.388 2.249 0 1 CEAF CC1=CC2=NC[C@H](C(=O)c3ccc(C(=O)O)cc3)CN2C=C1 43071315 QLSMBXNGRIHBLR-AWEZNQCLSA-N 296.326 2.371 0 1 CEAF CCNC(=O)Nc1nc2cc(-c3cncnc3)ccc2[nH]1 40891706 JNNGDPHORQARNC-UHFFFAOYSA-N 282.307 2.161 0 1 CEAF CCNC(=O)/N=c1/[nH]c2ccc(-c3ccnn3CC)cc2[nH]1 95601109 LSNVDENJULKCNV-UHFFFAOYSA-N 298.350 2.010 0 1 CEAF CNC(=O)c1cccc(NC(=O)Nc2ncc(C)s2)c1 621430518 XYDRVNUOBMWPKP-UHFFFAOYSA-N 290.348 2.455 0 1 CEAF Cc1ccc2c(c1)[C@H]1c3ccccc3[C@H]2[C@H]2C(=O)NC(=O)[C@@H]12 299807002 PRCBEQALNLIXSO-VQHPVUNQSA-N 289.334 2.475 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc(O)n1)O2 587394061 PZOXFAHINJJTCE-CYBMUJFWSA-N 270.288 2.384 0 1 CEAF Cc1cnc2[nH]cc(-c3ccc4c(O)nc(O)nc4n3)c2c1 587555128 NTUFPXZJHWOGOV-UHFFFAOYSA-N 293.286 2.288 0 1 CEAF COc1cc2c3c(c1)O[C@H](C1CCN(C)CC1)[C@@H](C2)C3=O 587445752 XWPQLQVPRVYTKM-SUMWQHHRSA-N 287.359 2.153 0 1 CEAF N[C@H](N=O)c1ccc2nc([C@H](N)c3ccsc3)[nH]c2c1 587025033 IKHKDMKUOFMEPT-VXGBXAGGSA-N 287.348 2.396 0 1 CEAF CC(C)n1c(=O)c2c(c3ccccc31)OC(=O)CC2=O 957698435 COCJWYUVCJAEMK-UHFFFAOYSA-N 271.272 2.074 0 1 CEAF CON1C(=O)[C@]2(CN=C(SC)S2)c2ccccc21 14713562 HXTLALYTXJCGLD-LBPRGKRZSA-N 280.374 2.256 0 1 CEAF endogenous,in-man Cc1c(C)n(Cc2ccccc2)c2nc(=O)oc(O)c12 169721490 FZFAMCGCOSSCAP-UHFFFAOYSA-N 270.288 2.360 0 1 CEAF CN1CCN([C@@H](c2ccccc2)c2ccns2)CC1 28250379 VHOWLFIVWLOQAG-HNNXBMFYSA-N 273.405 2.480 0 1 CEAF Cc1nc2cncnc2n(Cc2ccccc2Cl)c1=O 4238837 UAJNMFVMJKKEQG-UHFFFAOYSA-N 286.722 2.197 0 1 CEAF aggregator C[C@@H]1C=C[C@@H]2[C@@H](C)C(=O)O[C@H]3O[C@](C)(O)CC[C@@H]1[C@H]23 6030608 ZHHCFKHSMKRNCX-QHPSELELSA-N 266.337 2.079 0 1 CEAF world C[C@]12CC[C@H](c3ccc(O)cc3)C[C@H]1C[C@H](O)[C@H]2O 103298398 IIBCEMFGHTTXHL-AMSCCUFHSA-N 262.349 2.408 0 1 CEAF CC(C)(C)OC(=O)N1[C@@H]2CC[C@H](C2)[C@@H]1C(=O)N1CCCC1 100771322 CMEVCFPGMWISIU-JHJVBQTASA-N 294.395 2.397 0 1 CEAF COCN(N)c1nnc(-c2ccccc2Cl)s1 26377729 XRKMXMSYELTVDY-UHFFFAOYSA-N 270.745 2.143 0 1 CEAF CCCCCCn1cnc2c(SN)ncnc21 29485016 RSJFHAFEACPNPG-UHFFFAOYSA-N 251.359 2.372 0 1 CEAF NCCCC1(CCCN)CCc2cccc(O)c2C1 27553810 YMYPUTRJEDYPAQ-UHFFFAOYSA-N 262.397 2.345 0 1 CEAF O=C(O)[C@@H]1C[C@H](Cc2cccc(OC(F)(F)F)c2)CN1 71340910 PCRQTUSXPSMCQL-ONGXEEELSA-N 289.253 2.190 0 1 CEAF Oc1c([C@H](O)Cn2ccnc2)ccc2ccccc12 49069336 VUILLTUFDCZRRJ-CQSZACIVSA-N 254.289 2.476 0 1 CEAF COc1ccc(-c2ccc3c(c2)-n2c(noc2=O)CO3)cc1 45358623 VWONZIROMQVTID-UHFFFAOYSA-N 296.282 2.394 0 1 CEAF Cc1ccc(F)c2cc(C(=O)N3CCN(C)CC3)[nH]c12 84654852 KLOKMUJUEXOUDA-UHFFFAOYSA-N 275.327 2.003 0 1 CEAF COC(=O)/C=C/c1ccc(O)c(C/C=C(/C)CO)c1 238752334 OYJOYSKCSSWMJZ-JDGGEFJKSA-N 262.305 2.060 0 1 CEAF Clc1cccc(Cn2cnc3c2ncn2cnnc32)c1 299832469 MDDWLPFWUPBVTH-UHFFFAOYSA-N 284.710 2.176 0 1 CEAF Oc1nc(-c2nc3cc4cn[nH]c4cc3[nH]2)cs1 587019306 WZSGLKUQGVABSY-UHFFFAOYSA-N 257.278 2.268 0 1 CEAF Cc1nccc2[nH]c(-c3cnc([C@H](C)O)s3)nc12 587022074 NLNNTPMMPMQKQM-ZETCQYMHSA-N 260.322 2.443 0 1 CEAF CC[C@]1(C)C[C@H]1c1nc2ccc(S(N)(=O)=O)cc2[nH]1 586887343 GBWBKGIOTIQCKG-TVQRCGJNSA-N 279.365 2.114 0 1 CEAF CC(C)(CC(=O)O)Cc1nc2cc3c(cc2[nH]1)OCO3 587956331 XFXBEAHPFDKTJN-UHFFFAOYSA-N 276.292 2.335 0 1 CEAF O[C@H]1CC[C@@H](c2nc3c(Cl)ncnc3[nH]2)CC1 586897917 FGSJKXRRAABSFE-KNVOCYPGSA-N 252.705 2.025 0 1 CEAF COc1cc2c(cc1O)[C@@]1(CC2)NCCc2c(C)ccnc21 963070953 IFZPAGIRWPEHPJ-GOSISDBHSA-N 296.370 2.440 0 1 CEAF Cc1occ(O)c(=O)c1C(=O)Nc1ccc(F)cc1 1857589416 LGOZWLLEFUBGPX-UHFFFAOYSA-N 263.224 2.045 0 1 CEAF CCN1c2ncccc2C(=O)Nc2c(OC)ccnc21 5883828 NEXOHOYQUTXPTJ-UHFFFAOYSA-N 270.292 2.209 0 1 CEAF CN1C2=CC(O)=c3ccccc3=N[C@H]2c2ccccc21 13411312 MLODBEIKDGFCLJ-KRWDZBQOSA-N 262.312 2.061 0 1 CEAF CC[C@H](C)[C@H](O)C(=O)NCCc1c[nH]c2ccccc12 14824024 JOTAOFMUQJKRMS-NHYWBVRUSA-N 274.364 2.234 0 1 CEAF Cc1cc(=O)n2[nH]c(SCc3ccc(F)cc3)nc2n1 1857543022 UAWDRWOANYZGFE-UHFFFAOYSA-N 290.323 2.157 0 1 CEAF O=C(CCOCCc1ccccc1)N[C@H]1CC[C@H](O)CC1 1911583202 HPUCRGFYZRRXPO-WKILWMFISA-N 291.391 2.056 0 1 CEAF COC(=O)C1=C(C)Nc2n[nH]c(C)c2[C@H]1c1cccc(O)c1 53230621 VOPMDAKBODCVHG-CQSZACIVSA-N 299.330 2.428 0 1 CEAF CC[C@H]1CC(=O)NN=C1c1ccc(-n2ccnc2)cc1 29211049 IFMSLEJMFHOWPL-NSHDSACASA-N 268.320 2.123 0 1 CEAF COc1cccc(C(=O)Cn2ccn(C)c2=S)c1 26388343 QJDNMEAFLSIWTE-UHFFFAOYSA-N 262.334 2.448 0 1 CEAF C[C@@H](Cc1ccccc1)NC[C@@H](O)c1cc(O)cc(O)c1 28652178 GGCAKMLDJKMBIK-YVEFUNNKSA-N 287.359 2.352 0 1 CEAF CC(C)c1n[nH]c2c(NC3CCC(N)CC3)ncnc12 72107823 SEHAXYJFDFRAFZ-UHFFFAOYSA-N 274.372 2.158 0 1 CEAF CN1CC[C@H](Nc2cc(NCCC(C)(C)C)ncn2)C1 73196531 OLCNBOCRDXBMDY-LBPRGKRZSA-N 277.416 2.441 0 1 CEAF c1ccc([C@H]2NNCc3nc4ccccc4n32)cc1 84669271 ROHQQFJJWWBBAJ-HNNXBMFYSA-N 250.305 2.191 0 1 CEAF COc1c(O)cc2c3c1-c1ccccc1C(=O)[C@H]3NCC2 238761009 BYAQHVQPAVYVSL-HNNXBMFYSA-N 281.311 2.451 0 1 CEAF O=C(O)[C@]12C3CCC(CC3)[C@@]1(C(=O)O)[C@H]1CC[C@H]2C1 254224500 QFVWZVKEPRXVKZ-MNBJYLCWSA-N 264.321 2.378 0 1 CEAF CC1=C2C[C@]3(C)[C@H](CC[C@H](O)[C@@H]3C)C[C@H]2OC1=O 257395798 CIYRSZQQVYGESH-COPWDGIASA-N 250.338 2.435 0 1 CEAF endogenous,in-man CNCCN(C)c1cccc(CCc2cc(C)cc(N)n2)c1 261137293 MIKRWQRFDGLBCF-UHFFFAOYSA-N 298.434 2.413 0 1 CEAF in-vitro CCCNC(=O)NCC[C@@H](O)c1cc(Cl)ccc1N 653856826 JUCZVTVDTPKAKT-GFCCVEGCSA-N 285.775 2.055 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ncc(F)cn1)O2 587385578 DRCHUDNAYIHCQG-GFCCVEGCSA-N 273.267 2.213 0 1 CEAF N[C@H](Cc1cscn1)c1nc2cc(Cl)ncc2[nH]1 587029661 SPCSOLXKPOHIHR-SSDOTTSWSA-N 279.756 2.310 0 1 CEAF Sc1nc(S)c2nc(-c3cnc(Cl)nc3)[nH]c2n1 587085303 RQJCATGFDSZHSX-UHFFFAOYSA-N 296.768 2.041 0 1 CEAF COc1cc(C2(c3nc4cnnc(O)c4[nH]3)CC2)ccc1C 587927218 PPOXWQRCXVYSCS-UHFFFAOYSA-N 296.330 2.455 0 1 CEAF CC(C)[C@H](N)c1nc2ccc(Br)nc2[nH]1 587259515 UFXAGALDPBJYFN-QMMMGPOBSA-N 269.146 2.376 0 1 CEAF CC(C)(C)OC(=O)N[C@H](c1ccccc1)[C@@H](N)N=O 957671195 VGNDRCGJANIXER-MNOVXSKESA-N 265.313 2.304 0 1 CEAF O=C(O)c1cccc2c1CCN[C@@H]2c1cc(F)ncc1F 963132426 PSWATYGMOBRADU-AWEZNQCLSA-N 290.269 2.293 0 1 CEAF Cc1c(C=O)c2ccccc2n1CCN1CCOCC1 13742502 VLPKXRQLMVWESP-UHFFFAOYSA-N 272.348 2.094 0 1 CEAF Oc1nc(Br)nc2c(N3CCCCC3)c[nH]c12 17216330 RKIGKVJUUBVEBE-UHFFFAOYSA-N 297.156 2.416 0 1 CEAF Cn1[nH]c2cn([C@H]3CN4CCC3CC4)c(=O)c3cccc1c23 169724397 ZTVHPOWKVOPISB-HNNXBMFYSA-N 296.374 2.088 0 1 CEAF CCN(C)c1nc(C)nc2c1nnn2Cc1ccccc1 201451424 CYHXCPPETPIDTP-UHFFFAOYSA-N 282.351 2.034 0 3 CEAF COc1cccc(-n2c(SC)nnc2-c2cnccn2)c1 1332884 ZJJJDGPBCDYQJP-UHFFFAOYSA-N 299.359 2.455 0 3 CEAF CC(C)CC(=O)C(=O)NCCc1cn(C)c2ccccc12 1547141 BPINGHRSGOCBJJ-UHFFFAOYSA-N 286.375 2.452 0 1 CEAF CN1CC(CO)=C[C@@H]2c3cccc4[nH]cc(c34)C[C@@H]21 1701441 DAVNRFCJMIONPO-HIFRSBDPSA-N 254.333 2.040 0 1 CEAF biogenic,in-vitro O[C@@H](C1=NCCN1)[C@H](Oc1ccccc1)c1ccccc1 2356358069 XDZCIICQHCTPPC-HZPDHXFCSA-N 282.343 2.169 0 1 CEAF C[C@@H]1CCCN(c2c(-c3ccccc3)c(=O)c2=O)C1 6892924 OINKGUUFTUJFOJ-LLVKDONJSA-N 255.317 2.186 0 1 CEAF CCCNC(=O)Nc1c(O)oc2ccccc2c1=O 103539846 CNIVVVAPDMQGRA-UHFFFAOYSA-N 262.265 2.030 0 1 CEAF O=[N+]([O-])/C=C(\NCCCn1ccnc1)Nc1ccccc1 101285137 UCINYWOMCUWJGL-SDNWHVSQSA-N 287.323 2.051 0 1 CEAF O=C1CC[C@H](CCC(=O)OCc2cccc(Cl)c2)N1 27554614 RMPLYFHUGSSUQY-GFCCVEGCSA-N 281.739 2.442 0 1 CEAF COc1ccc(C(=O)O[C@H]2C[C@H]3CCC[C@@H]2N3)cc1 26573412 KLOGCBKESFNFLP-XBFCOCLRSA-N 261.321 2.135 0 1 CEAF C[C@@H](O)c1ccc2c(c1)[Si](C)(C)C[Si]2(C)C 211493215 YPLJXLRAQNGTNB-SNVBAGLBSA-N 250.490 2.124 0 1 CEAF C[C@@H]1CCCCN1Cn1nc(-c2ccccc2)oc1=O 42966241 ZCLCEGMSFUARNW-GFCCVEGCSA-N 273.336 2.335 0 1 CEAF CCc1cc2ccc(C(=O)OC)cc2c2c1C(=O)NC2=O 45255007 UMXPBDFAWOBDEA-UHFFFAOYSA-N 283.283 2.072 0 1 CEAF Cc1c(O)c2c(c(C)c1OCC[C@H](C)C(=O)O)COC2=O 238772474 AEFVCBCTKFTXTF-ZETCQYMHSA-N 294.303 2.169 0 1 CEAF CCCN1Cc2n[nH]c(=O)c3cc(F)cc4[nH]c(c2c43)C1 146749747 WGRHHHBWOPWMLC-UHFFFAOYSA-N 286.310 2.269 0 1 CEAF CNC1CN(c2nc(N)nc3cc(C4CCCC4)ccc23)C1 96906167 MJRWQKDJTQKTMJ-UHFFFAOYSA-N 297.406 2.278 0 1 CEAF CC(=O)c1c(O)cc(C)o/c1=N\c1ccc2c(c1)OCO2 617977540 PVEVJZFUYPXBKI-NXVVXOECSA-N 287.271 2.457 0 1 CEAF CC(=O)N(Cc1cc2c3c(cccc3n1)CC2)C(C)=O 587213214 PJCFYZRYOYXLFK-UHFFFAOYSA-N 268.316 2.228 0 1 CEAF COc1cc2c3c(c1)O[C@@]1(CCC[C@@H](N)C1)[C@@H](C2)C3=O 587434488 WFLCANWXCYWMCF-RSAASHCRSA-N 273.332 2.083 0 1 CEAF Nc1cnc(-c2nc3c(F)c(F)c(F)cc3[nH]2)nc1 587252943 UTHSGCHAEWDXHB-UHFFFAOYSA-N 265.198 2.019 0 1 CEAF N[C@@H](c1nc2ccc(Br)c(O)c2[nH]1)C1CC1 587255369 FMMICGFXFHRJER-MRVPVSSYSA-N 282.141 2.441 0 1 CEAF COc1cc2nc(C[S@@](=O)CC3CC3)[nH]c2cc1OC 586959595 OAYARAVDDXWFKZ-FQEVSTJZSA-N 294.376 2.239 0 1 CEAF FC(F)C(F)(F)c1nc2c(S)nc(S)nc2[nH]1 587089094 IVCUWMUFKLEBNS-UHFFFAOYSA-N 284.263 2.287 0 1 CEAF CCS(=O)(=O)Nc1cccc2c1CC[C@@H]2c1c[nH]cn1 13580228 PIXGULLHGNRWSP-LBPRGKRZSA-N 291.376 2.249 0 1 CEAF CN(C)C(=O)Cc1c(C(=O)O)[nH]c2cc(Cl)ccc12 13821266 HQRBNHRHTMSJPP-UHFFFAOYSA-N 280.711 2.150 0 1 CEAF O=C(O)[C@H]1[C@@H](c2ccccc2)c2ccccc2[C@H](O)[C@H]1CO 169293525 RAESRZQFJCRAIX-NXOAAHMSSA-N 298.338 2.175 0 1 CEAF Cc1cc(Cl)ccc1[C@@H](O)Cn1ccnc1N 169351078 FSQRSLHNXNOKJK-NSHDSACASA-N 251.717 2.161 0 1 CEAF O=C(CC(=O)c1c(O)cc(O)cc1O)c1ccccc1 155458549 WLHWYWTVMPZGJG-UHFFFAOYSA-N 272.256 2.259 0 1 CEAF Cc1ccc(N2C(N)=NC(N)=NC23CCCC3)c(C)c1 203709 WFPZEZNRUPZXCV-UHFFFAOYSA-N 271.368 2.023 0 3 CEAF O=C(O)[C@@H](O)[C@@H](Oc1ccccc1)c1ccccc1 2356284062 MDFQOWQXRDSFBR-KBPBESRZSA-N 258.273 2.252 0 1 CEAF Fc1ccccc1COc1ccc2c(c1)CCc1nnnn1-2 103220573 AHICCYKHAUBIBY-UHFFFAOYSA-N 296.305 2.479 0 1 CEAF N[C@@H](CCCSc1cc(Cl)ccc1O)C(=O)O 26022003 VINRHUDJJGFJOJ-QMMMGPOBSA-N 275.757 2.330 0 1 CEAF c1ccn2cc(CCc3nc(C[C@H]4CCCO4)no3)nc2c1 20912189 WYWMARJHLKMAMU-CYBMUJFWSA-N 298.346 2.224 0 1 CEAF CO/C(O)=C1\C(C)=NC(=S)N[C@@H]1c1ccco1 103346692 VPUXJMDJNFMQMX-NCXKZPMSSA-N 252.295 2.086 0 1 CEAF CN(C)CCCOc1ccn(Cc2ccccc2)n1 28008914 MRIXDMNQHKWRMF-UHFFFAOYSA-N 259.353 2.262 0 1 CEAF CC1(C)C[C@H]1C(=O)N/C(=C\CC(F)(F)F)C(=O)O 26027048 FRVQEIQNZNJIGQ-PJGJZCPTSA-N 265.231 2.070 0 1 CEAF Cc1nc(-c2ccco2)cc([C@@H]2CN3CC[C@H]2C[C@H]3CN)n1 2356856099 RXASXGSNSCVYOK-MELADBBJSA-N 298.390 2.182 0 1 CEAF Cc1c[nH]c(Cn2cnc3sc4c(c3c2=O)CCC4)n1 32517967 GIMYWTNZPQIJJH-UHFFFAOYSA-N 286.360 2.027 0 1 CEAF CN1CCC=C([C@@H]2SCC(=O)N2c2cccc(O)c2)C1 45289898 BZKBULDEHOKLFO-HNNXBMFYSA-N 290.388 2.060 0 1 CEAF O[C@@]12C[C@@H]3[C@H]4[C@@H]5[C@@H]6C[C@H]4[C@@H]1[C@H]6[C@@H](NCc1ccccc1)[C@H]2[C@@H]53 253658837 AHNAXRVAXYZGBG-KRYDTRQGSA-N 293.410 2.284 0 1 CEAF O=C1C[C@@H](c2noc3ccccc23)C(=O)N1c1ccncc1 299828675 ORXLUNJPWHZGLU-LBPRGKRZSA-N 293.282 2.270 0 1 CEAF NCCOc1ccc(Nc2cnc3ccccn23)cc1 653796381 FEOJRNJHRCTVPQ-UHFFFAOYSA-N 268.320 2.415 0 1 CEAF COc1cncc2nc(-c3cc(CO)ccc3F)[nH]c12 587140021 DWMKTNOIKPEGSK-UHFFFAOYSA-N 273.267 2.265 0 1 CEAF Nc1ncnc2[nH]c([C@H]3C[C@H]3c3cccc(F)c3F)nc12 587153308 YDQMETIICOMQIB-YUMQZZPRSA-N 287.273 2.484 0 1 CEAF CC[C@]1(CC(=O)O)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587447980 XKSAOBKIAQRYOQ-MEBBXXQBSA-N 276.288 2.066 0 1 CEAF NC(=O)c1ccc2nc(CCOCc3ccccc3)[nH]c2c1 587566226 BFOOJJYWGSZMJE-UHFFFAOYSA-N 295.342 2.421 0 1 CEAF COc1ccc(-c2nc3cc(=N)[nH]cc3[nH]2)c(OC)c1C 587787588 MEKXFSOYIPZNMG-UHFFFAOYSA-N 284.319 2.363 0 1 CEAF N[C@H]1CC[C@@H]1c1nc2cc(-n3cccn3)c(F)cc2[nH]1 587246694 LMFWCNFEFSITMS-WPRPVWTQSA-N 271.299 2.092 0 1 CEAF O=C(O)/C=C/C=C/c1nc2ncc(Br)cc2[nH]1 587965827 PRFZGDKQOUEHFV-ZPUQHVIOSA-N 294.108 2.374 0 1 CEAF Cc1nnc(NN)c2nn(-c3cccc(Cl)c3)c(C)c12 957599319 UOCMDNFTZWJWJP-UHFFFAOYSA-N 288.742 2.371 0 1 CEAF COC(=O)C1=C[C@@]2(CC1)NCCc1ccc(F)c(C)c12 962303193 VPONZVAVKYDZDB-MRXNPFEDSA-N 275.323 2.368 0 1 CEAF CC(=O)[C@@H](C)[C@]1(c2ccccc2)c2nn(C)cc2CCN1C 963953971 DZBVIHJZCDGZIW-ACJLOTCBSA-N 297.402 2.377 0 1 CEAF CC1=C[C@@H]2O[C@@]3(CO)CC(=O)C[C@@]3(C)[C@]2(C)CC1 13371342 JJBMWLFFOIHRLZ-LJISPDSOSA-N 250.338 2.232 0 1 CEAF in-man Nc1ccc(-c2cc(O)c3c(=O)c(N)ccc-3o2)cc1 169714019 FBJJQNFGEVPYTQ-UHFFFAOYSA-N 268.272 2.282 0 1 CEAF O=C(O)Cc1ccc2c(c1O)CCc1ccccc1C2=O 26393093 PQOQARPAPRNBTE-UHFFFAOYSA-N 282.295 2.349 0 1 CEAF COc1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c(OC)c1 426086 IXOOXYYSHRHKTC-VXGBXAGGSA-N 287.315 2.159 0 1 CEAF CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(C)c(Cl)c1 116813028 PEUQLVIYGBBAPH-ZFWWWQNUSA-N 296.798 2.062 0 1 CEAF O=C1N[C@@H](c2ccccc2)[C@@H](O)N1Cc1ccccc1 27656402 KETHMGDSQVVUNE-LSDHHAIUSA-N 268.316 2.272 0 1 CEAF c1cncc([C@H]2N=c3ccccc3=C3Nc4ccccc4N32)c1 100535978 OAXGXYXSWFDGDW-SFHVURJKSA-N 298.349 2.411 0 3 CEAF O=C(Nc1ccc([C@H]2CNCCO2)cc1)c1ccc(O)cc1 117732006 BEDISQHEGSGZGM-MRXNPFEDSA-N 298.342 2.305 0 1 CEAF COc1ccc(O)c2c1C(=O)O[C@@H](CCC[C@H](C)O)C2 2356468736 OLSLXAFCJSSETB-UWVGGRQHSA-N 280.320 2.033 0 1 CEAF Cc1[nH]cc[n+]1C[C@@H]1CC[C@@H]2[C@@H](C1=O)c1ccccc1N2C 72187790 JIMWRSFMRULTNX-XKQJLSEDSA-O 296.394 2.192 0 3 CEAF in-vitro CNCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccc[nH]1 72138266 TXLSLLWVOIBVGD-UHFFFAOYSA-N 291.738 2.057 0 1 CEAF Cn1cc(NC(=O)Nc2ccccn2)cc(Cl)c1=O 89749936 WKDVRXFKRGNOSH-UHFFFAOYSA-N 278.699 2.078 0 1 CEAF O=C1CCc2cccc(OC[C@H](O)CN3CCCCC3)c21 96941786 YMVZHRHXNWZPAA-CQSZACIVSA-N 289.375 2.041 0 1 CEAF COc1ccccc1CN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 621443156 SLNVEAKCKNKBQS-UOVKNHIHSA-N 285.343 2.226 0 1 CEAF CN(C)C(=O)OCC[C@H](COCc1ccccc1)N(C)C 473248204 LQCPFWLAQSKAJV-OAHLLOKOSA-N 294.395 2.222 0 1 CEAF Oc1nc(-c2nc3cnc(C(F)(F)F)[nH]c-3n2)cs1 587017678 NSMDFBIUIITAHY-UHFFFAOYSA-N 287.226 2.152 0 1 CEAF Cc1cccc([C@@H]2Cc3nc4nc(O)nc(O)c4cc32)c1 587562102 PVALLLZTFABHCN-JTQLQIEISA-N 279.299 2.432 0 1 CEAF Nc1cc(F)c(-c2nc3cc4nc(O)[nH]c4cc3[nH]2)cc1N 587137226 UYQWYSOWERATNR-UHFFFAOYSA-N 298.281 2.115 0 1 CEAF CCc1ccc(O)c(-c2ccc3c(O)nc(O)nc3n2)c1 587560687 ILZVLIXCNZJNHW-UHFFFAOYSA-N 283.287 2.371 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CN(C3CC3)C[C@@H]1C)O2 587395954 PLYOSNOSLOTBGW-GTNSWQLSSA-N 286.375 2.395 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccncn1)O2 587396338 ZWZVXXLCZBBZEO-OAHLLOKOSA-N 269.304 2.248 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)([C@H]1CCCCN1)[C@@H](C2)C3=O 587439946 MWHISCCRKANHKB-DXCKQFNASA-N 287.359 2.343 0 1 CEAF CC(C)(C)c1ccc2nc([C@H]3C[C@@H](O)CN3)[nH]c2c1 220180033 VVASKFPNCQKNRH-ZWNOBZJWSA-N 259.353 2.256 0 1 CEAF COC(=O)NCCc1cccc2ncc(OC)cc12 1772575444 WIWFKMKFIMZVSR-UHFFFAOYSA-N 260.293 2.142 0 1 CEAF C[C@H]1SC(=O)NN=C1c1ccc2c(c1)C(C)(C)C(=O)N2 13447579 LERGZMBXLBAASW-SSDOTTSWSA-N 289.360 2.465 0 1 CEAF CC(C)C[C@H](N)[PH](O)(O)C(=O)CCc1ccccc1 169719854 AUSXOGKUPFVZPP-CYBMUJFWSA-N 285.324 2.041 0 1 CEAF Oc1c2c(c(O)n1-c1nnc(-c3ccccc3)[nH]1)CC=CC2 169687517 YPOGACSMRIHZKH-UHFFFAOYSA-N 294.314 2.328 0 1 CEAF O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)N1CCc1ccccc1)C31CC1 439901 BHXAKQSRIFITCW-GEEKYZPCSA-N 293.366 2.426 0 1 CEAF O=C(C1=CSCCO1)N1CCc2ccccc2C1 6750703 DKXNRZCZGJULRV-UHFFFAOYSA-N 261.346 2.176 0 1 CEAF O=C1N(CCN2CCCCC2)C[C@@H]2Cc3ccccc3CN12 28524285 NYRUMQLDGMIGKK-KRWDZBQOSA-N 299.418 2.335 0 1 CEAF CC(C)(C)OC(=O)c1ccc2c(c1)[C@@H](O)[C@H](N)CCC2 26645330 AMEZAVGSBJCOGU-ZIAGYGMSSA-N 277.364 2.339 0 1 CEAF COc1cc2c(cc1O)CCN1CC=C3C=C[C@H](OC)C[C@]321 28109109 BDIVMECULLJBMU-KSSFIOAISA-N 299.370 2.369 0 1 CEAF endogenous,in-man O[C@]1(Cc2ccc(F)cc2)c2ccccc2C2=NCCN21 28954068 SCDKGODFOWORKQ-QGZVFWFLSA-N 282.318 2.289 0 1 CEAF COC(=O)C1=C(c2cccc(Cl)c2)[C@H]2CC[C@@H]1N2 28825733 QWJBNDKIQHTZLV-MNOVXSKESA-N 263.724 2.401 0 1 CEAF CC[C@@H]1CC(=O)CCN1S(=O)(=O)c1ccc(C)cc1 61942691 ZNCJJTNMCXNSCC-GFCCVEGCSA-N 281.377 2.127 0 3 CEAF O=C1Oc2cc(O)ccc2[C@H]2Oc3ccc(O)cc3[C@@H]12 2356485105 SIFPXKDIKFJDLT-ZIAGYGMSSA-N 270.240 2.234 0 1 CEAF C[C@@H]1CC[C@@]2(C)O[C@@]1(C)[C@H](O)[C@@H]1[C@H]2CC[C@@]1(C)O 2356687418 PIYWHRNORFKMHX-CSGQFZIPSA-N 254.370 2.102 0 1 CEAF C[C@@H](O)c1onc(-c2ccccc2)c1C(=O)NC1CC1 2356710561 JBJGYVDVSDSSBS-SECBINFHSA-N 272.304 2.287 0 1 CEAF O=C(NC[C@H](O)c1ccccc1)Nc1ccc2[nH]ncc2c1 84634287 RAQQGZQRWIOKRW-HNNXBMFYSA-N 296.330 2.418 0 1 CEAF N=C(NC1CCCCC1)N1CCC(c2c[nH]cn2)CC1 87722581 AHSAKMYVZYHFBM-UHFFFAOYSA-N 275.400 2.446 0 1 CEAF CNc1ccc(-c2nc3ccc(C(N)=O)cc3s2)cn1 49050412 ZWUXPTCPVKHJKV-UHFFFAOYSA-N 284.344 2.499 0 1 CEAF CCN1C(=O)CC[C@@H]1C(=O)NCc1ccc(Cl)cc1C 95565576 ZOLYVZOMOOPULM-CYBMUJFWSA-N 294.782 2.276 0 1 CEAF C[C@]12C[C@H](C[C@H]3C(=O)O[C@@H](c4ccoc4)C[C@H]31)OC2=O 238751612 SYSPOSPAEMUKKD-SJXJDRKQSA-N 276.288 2.226 0 1 CEAF COc1c(C)c(OC(C)=O)c(OC)c(C)c1OC(C)=O 238764475 PIIJQJFULVBTFN-UHFFFAOYSA-N 282.292 2.171 0 1 CEAF O=C1C[C@H]2Cc3nc4cccc5c4c(c3[C@@H]2CN1)CC5 587212045 OCOXVXDWCSVDIR-ZYHUDNBSSA-N 264.328 2.109 0 1 CEAF COc1cc2nc([C@@]3(N)C[C@H]3c3ccccc3F)[nH]c2cn1 587156054 LIUORPLAYYMXNH-MGPLVRAMSA-N 298.321 2.447 0 1 CEAF O=[S@@](Cc1nc2c(F)cnc(Cl)c2[nH]1)CC1CC1 586960944 YJSXCWUVWMUNPO-GOSISDBHSA-N 287.747 2.409 0 1 CEAF Nc1cc2nc(/C=C\C(=O)Nc3ccccc3)[nH]c2cc1N 587244236 MMNZLQLXGMPTDO-SREVYHEPSA-N 293.330 2.379 0 1 CEAF OCc1ccc(-c2nc3cc4c(cc3[nH]2)OCCO4)cc1 586895247 BYEIZPSRCSFAIL-UHFFFAOYSA-N 282.299 2.493 0 1 CEAF CC(C)c1nn(C)c2c1[C@H](c1cccc(C(=O)O)c1)NCC2 962918201 NJQXQCZCXYYXAA-INIZCTEOSA-N 299.374 2.477 0 1 CEAF Cc1cc2c(cc1F)[C@H]([C@H]1COC(C)(C)O1)NCC2 962145513 MGZZIMMMJMUMAC-ZIAGYGMSSA-N 265.328 2.472 0 1 CEAF CCCc1nc(-c2cccs2)cc([C@H](O)CO)n1 1857574696 DEEVQBUMMZWFBV-LLVKDONJSA-N 264.350 2.183 0 1 CEAF CN(C(=O)c1ccccn1)c1nnc(-c2ccncc2)s1 1348934 RAMRMXKVKUEQIV-UHFFFAOYSA-N 297.343 2.272 0 3 CEAF CC1=C2C[C@@H]3[C@H](C)CC[C@H](O)[C@@]3(C)C[C@@H]2OC1=O 2356407189 RZNATETXOLMHBQ-SKAUILTLSA-N 250.338 2.435 0 1 CEAF O=C(Cn1c2c(c3ccccc31)CCCC2)N1CCOCC1 1642923 AXHVOCPBYFMHNJ-UHFFFAOYSA-N 298.386 2.379 0 1 CEAF COc1cc2nc(C(=O)CCC(=O)O)sc2cc1OC 1911570989 CIIIJSBWWVSBSS-UHFFFAOYSA-N 295.316 2.361 0 1 CEAF O=C(O)c1ccc(-n2nc3c(c2O)CCCC3)cc1 101927249 YZCVYXFEFCRTER-UHFFFAOYSA-N 258.277 2.155 0 1 CEAF c1ccc(CCN[C@@]23O[C@@H]4[C@H]5[C@H]6C[C@@H]([C@@H]52)[C@@H]2[C@H]6[C@@H]4[C@@H]23)cc1 101104276 BYVQTJXYHQZWAC-CPLFAQEXSA-N 279.383 2.302 0 1 CEAF CCCn1cnc2c(c1=N)[C@@H]1CCCN1C(=S)N2CC 101860003 QDNHBOULHNTMFT-JTQLQIEISA-N 291.424 2.034 0 1 CEAF C[C@@]12C(=O)N(Cc3ccccc3)C(=O)[C@@H]1[C@@H]1C=C[C@@H]2C1 101055317 AONBZBLFDQWGFK-WVZRYYJFSA-N 267.328 2.384 0 1 CEAF CC(C)NCc1ccc2c3c(c(=O)[nH]c2c1)CCCN3 118733344 ZHBVSWVLEZQHDM-UHFFFAOYSA-N 271.364 2.384 0 1 CEAF COc1cc2c(c(OC)c1OC)-c1nc(N)sc1C2 29338224 ZARYRBGEQFPFNH-UHFFFAOYSA-N 278.333 2.322 0 1 CEAF CCOC(=O)N1CCCC[C@@](O)(c2ccccc2)C1=O 26296711 AYJQJHGVSCHZTH-OAHLLOKOSA-N 277.320 2.043 0 1 CEAF NC1=N[C@@H](CCC2(c3ccc(F)c(F)c3)CC2)CO1 117254079 OVNSKFCYRWJWCZ-JTQLQIEISA-N 266.291 2.490 0 1 CEAF COc1cc(C[C@@](C)(O)c2ccc(F)cc2)nc(OC)n1 28655575 FJDMVNLTVTVLRY-OAHLLOKOSA-N 292.310 2.083 0 1 CEAF O=c1[nH]c2ccc(Cl)cc2nc1NCN1CCCC1 29053095 XYPHSYGSRMVMNJ-UHFFFAOYSA-N 278.743 2.042 0 1 CEAF C[C@@H]1CC(=O)[C@]23CCCNCCC[C@H]2C(=O)C[C@@H]3C1 2356652611 JRLFFKWUEPCMGW-QCQGSNGOSA-N 263.381 2.341 0 1 CEAF COc1cc(C)c2c(c1OC)OC(=O)[C@@H](C)[C@H]2OC 2356786335 ZZGHVNLMXNBIDC-GZMMTYOYSA-N 266.293 2.255 0 1 CEAF CC[C@H]1C/C=C\C[C@@H](C(C)C)NC(=O)CCC(=O)N1 95663562 HNURNWBFEWEPFZ-IBPBTGAJSA-N 266.385 2.152 0 1 CEAF CCNC(=O)Nc1cc2[nH]nc(-c3ccnc(C)c3)c2cn1 261091139 DNLXIPWRNRDRHD-UHFFFAOYSA-N 296.334 2.470 0 1 CEAF OC[C@@H]1CN(Cc2ccccc2)C[C@@H](O)[C@H]1c1ccccc1 653916359 CLQHQYXMAQVWAV-OTWHNJEPSA-N 297.398 2.255 0 1 CEAF Oc1nc(O)c2ccc(-c3ccc4c(c3)CCN4)nc2n1 587554889 KUDNILPNGMVSDR-UHFFFAOYSA-N 280.287 2.071 0 1 CEAF C=C(NC(C)=O)c1nc2ccc3ncccc3c2[nH]1 587204652 ZDICHEUDZYIJLO-UHFFFAOYSA-N 252.277 2.218 0 1 CEAF COc1cc2c3c(c1)O[C@@]1(C[C@@H](C)N(C4CC4)C1)[C@@H](C2)C3=O 587438757 QYQQBHUVMFZHOU-FWVNDXEPSA-N 299.370 2.438 0 1 CEAF CC[C@H]1OCCC[C@H]1c1nc2ccc(-n3cnnn3)cc2[nH]1 586913237 PURZTVBTFMIAQE-BXUZGUMPSA-N 298.350 2.211 0 1 CEAF CC[C@@]1(CC(=O)O)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587447978 XKSAOBKIAQRYOQ-BMIGLBTASA-N 276.288 2.066 0 1 CEAF Oc1cccc([C@H](O)c2nc3cccc(O)c3[nH]2)c1 586892590 RYPMNALYUXZJIB-ZDUSSCGKSA-N 256.261 2.056 0 1 CEAF c1c[nH]c2nc(C[C@H]3OCCc4ccsc43)nc-2n1 587035848 UTHHNWNASJYEOT-SECBINFHSA-N 272.333 2.223 0 1 CEAF N=c1[nH]ccc2nc(CCC(=O)Nc3cccc(F)c3)[nH]c12 587164096 ZAWVPILZRIDMTF-UHFFFAOYSA-N 299.309 2.081 0 1 CEAF COc1ccc([C@@H](O)[C@@H](C)c2nc3cc[nH]c(=N)c3[nH]2)cc1 587934682 DTVHXZFWTTUDRR-OTYXRUKQSA-N 298.346 2.216 0 1 CEAF COC(=O)C[C@@]1(C(C)(C)C)NCCc2ccc(O)cc21 963329403 NTUCMKDMGJUAJB-MRXNPFEDSA-N 277.364 2.342 0 1 CEAF O=c1cc(OCc2cccc(Cl)c2)nc2n1CCOC2 1772627911 QXRWVCAOQFLDKQ-UHFFFAOYSA-N 292.722 2.006 0 1 CEAF COc1ccc(C2=NO[C@@H](C(=O)Nc3ccccn3)C2)cc1 13491372 AWHQEPDWPGCHQR-CQSZACIVSA-N 297.314 2.222 0 1 CEAF CCNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCO[C@@H]1O2 13609151 ZEZHVLKHFYAVTB-TZMCWYRMSA-N 263.293 2.191 0 1 CEAF COc1ccc(N2C(=O)NC(=O)[C@H]2c2ccccc2)cc1 13680096 PDBHDKBOZXQKPN-CQSZACIVSA-N 282.299 2.493 0 1 CEAF O=C(C1CC1)N1CC[C@@H]2COC(=O)N2c2ccccc2C1 2356302621 FFESHDOYEHXOJS-CYBMUJFWSA-N 286.331 2.154 0 1 CEAF C[C@@H]1CCC[C@]2(C)C[C@@H]3OC(=O)[C@](C)(O)[C@H]3C=C12 2356421781 SYAJBOVYQHMITJ-BRIGZHOFSA-N 250.338 2.435 0 1 CEAF Cc1ccc(C)c([C@H](C)S(=O)(=O)c2cccc[n+]2[O-])c1 3586966 SMPPYMOPSFKMQX-ZDUSSCGKSA-N 291.372 2.472 0 1 CEAF Cc1cc(C)c(N2C(=O)[C@H]3[C@H]4C=C[C@](C)(O4)[C@@H]3C2=O)c(C)c1 4576680 JDDADNDKQUJNJU-COJSNBRMSA-N 297.354 2.445 0 1 CEAF CC1(C)CCC(=O)[C@H]2[C@H]3C(=CC[C@H]21)CO[C@@H]3OC=O 100824246 MIBOGOAYMHICPV-RUZUBIRVSA-N 264.321 2.084 0 1 CEAF endogenous,in-man O=c1[nH]c(COCCc2ccccc2F)nc2ncccc12 58590603 PXVKCKHQSQLCHO-UHFFFAOYSA-N 299.305 2.217 0 1 CEAF CCOc1ccccc1OC[C@@]1(OC)CCCNC1 26295897 HJHPUWGTDFJGHX-OAHLLOKOSA-N 265.353 2.233 0 1 CEAF CC(C)C[C@H]1C(=O)NC(=Cc2ccccc2)C(=O)N1C 2356716403 LOVLOUWGLUGEOM-AWEZNQCLSA-N 272.348 2.030 0 1 CEAF Cc1cccc(-c2nc(CN3CCOCC3)co2)c1 72186376 QYYFLKRBKSVHLZ-UHFFFAOYSA-N 258.321 2.482 0 1 CEAF CC(C)c1ncc2c(=O)[nH]c3cc(C(=O)N(C)C)ccc3n12 43196338 AMPVKPFOYDLLCK-UHFFFAOYSA-N 298.346 2.001 0 1 CEAF Fc1cccc(CCN[C@]23O[C@H]4[C@@H]5[C@H]6C[C@H]([C@@H]52)[C@H]2[C@H]3[C@H]4[C@H]62)c1 253677736 CWYDYWFZPBTTIM-PTDNPXRZSA-N 297.373 2.441 0 1 CEAF NS(=O)(=O)c1ccc(-c2cc3ccccc3[nH]2)cc1 653713005 FQMXYEJYLSYDSS-UHFFFAOYSA-N 272.329 2.482 0 1 CEAF CC1(C)COC(c2cccc(-n3c(O)ccc3O)c2)=N1 587936548 VCXAJFRIKLOUNS-UHFFFAOYSA-N 272.304 2.444 0 1 CEAF COC(=O)c1ccc2nc([C@@H]3C[C@@H](C)CCO3)[nH]c2n1 586917157 MXOKJFSKTPUFAJ-KWQFWETISA-N 275.308 2.232 0 1 CEAF CC(C)(CC(=O)O)Cc1nc2ccc([C@@H](N)N=O)cc2[nH]1 587956126 VGPYJVXUOWSQJZ-ZDUSSCGKSA-N 290.323 2.330 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1nccc(C)n1)O2 587394436 UPGGTJSIJRRSKB-ZDUSSCGKSA-N 269.304 2.382 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ncccc1O)O2 587394023 PNHIWBLUAYWVSB-CYBMUJFWSA-N 270.288 2.384 0 1 CEAF Cc1c(F)ccc2c1[C@H](c1cc[n+]([O-])cc1)NCC2 962089384 GRWRXZIPWYEKER-HNNXBMFYSA-N 258.296 2.003 0 1 CEAF CN[C@@H]1Cc2c[nH]c3cccc(c23)[C@@H]1/C=C(/C)CO 13548580 SAHHMCVYMGARBT-AZJJPVTCSA-N 256.349 2.334 0 1 CEAF CN[C@@H](C)COc1cnc(Cl)c(Br)c1 13819683 PMTKLZBUCZJXSN-LURJTMIESA-N 279.565 2.484 0 1 CEAF CO[C@@H]1c2cc(O)ccc2N(C)[C@@H]2OC(C)(C)[C@@H](O)C[C@@H]12 2356371105 GOTIYWLXYTZWIH-SPWCGHHHSA-N 293.363 2.032 0 1 CEAF CO[C@@H]1C(C(C)(C)O)=Cc2c(C)ccc3c2[C@H]1OC3=O 2356440472 CWEHXEUCFALXIA-ZIAGYGMSSA-N 274.316 2.389 0 1 CEAF Cc1nc2ccn(Cc3ccco3)c(=O)c2cc1C(=O)O 6769844 PTRYUNNHEJYNBN-UHFFFAOYSA-N 284.271 2.044 0 1 CEAF OCc1onc2c1CCO[C@@H]2c1ccc(Cl)cc1 103188426 IBCYQSKOSLAJSO-CYBMUJFWSA-N 265.696 2.482 0 1 CEAF O=C1OC2(CCCCC2)CN[C@H]1Cc1ccccc1 103281573 YSQKUONPUQGIEO-AWEZNQCLSA-N 259.349 2.447 0 1 CEAF CCCC(=O)[C@](O)(Cn1cncn1)c1ccc(Cl)cc1 26008899 WITDAZBALNLNNJ-AWEZNQCLSA-N 293.754 2.189 0 1 CEAF Nc1ncc([C@H]2C[C@@H]3CC[C@@H]2N3)cc1Br 100047986 IXUZOXDIVNIWSJ-XKSSXDPKSA-N 268.158 2.034 0 1 CEAF c1nc(N2CCCCC2)c2ncn(CC3CC3)c2n1 26752794 DGZWZUWONIWIBS-UHFFFAOYSA-N 257.341 2.227 0 1 CEAF CC(C)c1cccc2c(=O)nc(N3CCOCC3)oc12 64436723 OEPFIVIYYDGKJP-UHFFFAOYSA-N 274.320 2.148 0 1 CEAF CCCCCC(=O)[C@H](CO)C[C@@H]1OC(=O)C[C@@H]1C 2356707347 SDLFSCGVKKSEPZ-GVXVVHGQSA-N 256.342 2.086 0 1 CEAF CC(=O)N1Cc2ccc(C(N)=O)cc2CCc2ccccc21 28572348 CZYFKRKYUWJFNS-UHFFFAOYSA-N 294.354 2.437 0 1 CEAF Cc1cnc(N(C)CCN(C)C)nc1NCc1ccccc1 82201944 IHMYKBHNIZWAAJ-UHFFFAOYSA-N 299.422 2.395 0 1 CEAF CC1=C[C@@]2(O)O[C@@]3(C/C2=C(/C)CO)[C@@H](C)CC[C@@H]13 95588324 DEZWKBHSCPUCDO-NZLQWCMJSA-N 250.338 2.149 0 1 CEAF CO[C@@H](C(=O)c1ccc(O)cc1O)c1ccc(O)cc1 95099487 CAJGWLYVMSYVPV-OAHLLOKOSA-N 274.272 2.374 0 1 CEAF biogenic,in-vitro O=c1oc2ccc(F)cc2c(=O)n1-c1ccc(F)cc1F 653830078 BPEKCDCIZGUCGK-UHFFFAOYSA-N 293.200 2.361 0 1 CEAF O=C(O)/C=C/C=C\c1nc2cc(F)c(F)cc2[nH]1 587969698 VHFLHCRJAXBBFP-HSFFGMMNSA-N 250.204 2.495 0 1 CEAF C[C@H](CCC(=O)O)Cc1nc2ccc([C@@H](N)N=O)cc2[nH]1 587963126 OCBYBQMHNIJPHG-CLAHSXSESA-N 290.323 2.330 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cncn1C)O2 587389049 DWFFIETXWZRVHU-OAHLLOKOSA-N 271.320 2.191 0 1 CEAF N=c1[nH]ccc2nc(/C=C\C(=O)Nc3ccc(F)cc3)[nH]c12 587167140 NNEKNDHJIKJAFT-WAYWQWQTSA-N 297.293 2.161 0 1 CEAF Nc1cc(C(=O)O)cc(-c2nc3ccc(O)cc3[nH]2)c1 587249186 ISYQWCRNXLEUQZ-UHFFFAOYSA-N 269.260 2.216 0 1 CEAF CC[C@]1(CCC(=O)O)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587447637 USBOKUFSDKPSJZ-BDJLRTHQSA-N 290.315 2.456 0 1 CEAF NCc1cccc(-c2nc3cnc(Cl)[nH]c-3n2)c1 587246518 RRULWAAOSROMCT-UHFFFAOYSA-N 259.700 2.084 0 1 CEAF CCc1c(O)nc2ccc(OC)cc2c1OC(C)=O 1857637097 ICMGPBOYLJIGOQ-UHFFFAOYSA-N 261.277 2.437 0 1 CEAF CCSc1nsnc1O[C@H]1CN2CCC1CC2 13777554 HMFZAYNGSNJLEQ-VIFPVBQESA-N 271.411 2.123 0 1 CEAF CCCNC(=O)c1ccccc1NCc1c[nH]cn1 13860601 JFEAROLAZKGICP-UHFFFAOYSA-N 258.325 2.162 0 1 CEAF CO[C@H]1O[C@@H](OC)[C@H]2ON=C(c3c(C)cc(C)cc3C)[C@H]12 17218626 BFBGGXPUCZOTIB-QCEMKRCNSA-N 291.347 2.306 0 1 CEAF CNC[C@H]1CCc2c(OC)ccc(Cl)c2C1=O 169319200 PRRIHCBZJBRBNH-MRVPVSSYSA-N 253.729 2.313 0 1 CEAF Oc1ccc(COn2nnc3ccccc32)c2cccnc12 1857575911 FEIXONKJUYDGKE-UHFFFAOYSA-N 292.298 2.314 0 1 CEAF Nc1ccccc1CNC(=O)c1cc(O)nc2ccccc12 1857771785 NPLNLWZOHPRDAA-UHFFFAOYSA-N 293.326 2.453 0 1 CEAF COC(=O)[C@@H](CN)c1c[nH]c2cccc(Cl)c12 27855628 PTWHFDQVNOCJDD-ZETCQYMHSA-N 252.701 2.037 0 1 CEAF O=C(Nc1cn(-c2cccc(F)c2)cn1)n1ccccc1=O 28757281 DZMHFOVLTZLRLC-UHFFFAOYSA-N 298.277 2.253 0 1 CEAF Brc1ccc([C@@H]2C[C@H]3CC[C@@H]2N3)cn1 29558736 GHTXQOXSFHBVIU-UTLUCORTSA-N 253.143 2.452 0 1 CEAF C[C@]12C[C@@H]3OC(=O)[C@]4(C)CCC[C@](C)([C@@H]1CC(=O)O2)[C@@H]34 2356488925 DJAOAMDRXOFIBC-BKEGQROCSA-N 278.348 2.450 0 1 CEAF CC(C)Cc1ncc(Cc2ccc(O)cc2)[nH]c1=O 2356521279 QHLKSESIIKJUHS-UHFFFAOYSA-N 258.321 2.265 0 1 CEAF COc1ccccc1[C@@H](O)[C@@H](O)Cc1ccccc1 2356606003 ZBOLOTNDIOODIO-GOEBONIOSA-N 258.317 2.332 0 1 CEAF CC(C)=CC=C[C@]1(C)C[C@](C)(O)[C@H](O)C[C@@H]1CO 2356791742 IXLNMOAMISGNGX-TUVASFSCSA-N 254.370 2.029 0 1 CEAF CC[C@H](C)C=CC=CC=C[C@@H]1C=C[C@H](O)[C@H](O)[C@@H]1C(=O)O 2356801268 RLAZODDTZBXWBG-NPJQDHAYSA-N 292.375 2.310 0 1 CEAF Cc1cnc(N2C(=O)[C@H]3[C@H]4C=C[C@H](CC4)[C@H]3C2=O)s1 64475239 FTVZWBZOQAXNAV-DTIDVZRVSA-N 274.345 2.153 0 1 CEAF CCOCCCNc1nc(N2CCSCC2)ncc1C 82201970 VLUNNRZKUDKPCA-UHFFFAOYSA-N 296.440 2.177 0 1 CEAF CC(C)[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)O 82082130 XLFZXAWPTPKULZ-SNVBAGLBSA-N 294.332 2.242 0 1 CEAF O=c1[nH]nc2cc(CO)c3ccc(-c4ccsc4)cc3n12 84602881 GHELUKRNYNNBSM-UHFFFAOYSA-N 297.339 2.397 0 1 CEAF CC[C@@H](C)[C@@H](N)C(=O)Nc1cccc(-c2cnc(N)nc2)c1 299849466 YWBCTTVNJDQVCI-QMTHXVAHSA-N 299.378 2.038 0 1 CEAF Fc1ccccc1Cn1cnc2c(-n3ccnc3)ncnc21 299835481 WQQKPIWAIQYXRL-UHFFFAOYSA-N 294.293 2.199 0 1 CEAF O=C(O)Cn1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587661262 VSLBJOLYNXLNNS-UHFFFAOYSA-N 298.273 2.287 0 1 CEAF Cn1nc(C(F)(F)F)cc1-c1nc2cccnc2[nH]1 587118159 OBKVMOKJVPDBAN-UHFFFAOYSA-N 267.214 2.377 0 1 CEAF Nc1nc(N)c2cc(NCc3cccs3)ccc2n1 169341593 CXVJUHYTGLDNTM-UHFFFAOYSA-N 271.349 2.468 0 1 CEAF OCc1cccc([C@@H]2NCCc3cccc(Cl)c32)n1 963381018 NMUQCFGGYMHUBU-HNNXBMFYSA-N 274.751 2.462 0 1 CEAF CCOC(=O)[C@@H](C)Oc1cc(C(N)=O)cc2ccccc12 1772589505 SIXGJJANKVGZSD-SNVBAGLBSA-N 287.315 2.269 0 1 CEAF C[C@]12CC[C@H](O)[C@@](C)(CO)[C@@H]1CCc1ccc(O)cc12 13600396 MKVVTIURJHUNFY-TWMKSMIVSA-N 276.376 2.366 0 1 CEAF N[C@H](C[C@H](CCCC1CCCCC1)C(=O)O)C(=O)O 13491566 QOYZHWMQDLIMMF-NWDGAFQWSA-N 271.357 2.240 0 1 CEAF O=C1CCSCCC(=O)Nc2ccccc2N1 1643645 ZUPSXGSFGBALOQ-UHFFFAOYSA-N 250.323 2.091 0 1 CEAF S=C(NC1CCCCC1)N1CCC([C@@H]2C=NC=N2)CC1 4245628 JFAYRTHYLOZRNL-AWEZNQCLSA-N 292.452 2.387 0 3 CEAF Cc1nnc2sc(NC(=O)CCc3ccccc3)nn12 6818160 NMROLHSVHRYLML-UHFFFAOYSA-N 287.348 2.066 0 1 CEAF CC[C@@H]1CCN(C)C[C@H]1NC(=O)c1cccc2[nH]cnc12 27555957 NTBPQBWGMLLHGI-BXUZGUMPSA-N 286.379 2.023 0 1 CEAF CC1(C)OC(C)(C)c2c1nnc(-c1cccc(F)c1)[n+]2[O-] 27556300 GJYGKDNHJAXWRY-UHFFFAOYSA-N 289.310 2.417 0 1 CEAF COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1N 116343394 OMPGYSFGCUXAEG-UHFFFAOYSA-N 289.339 2.148 0 1 CEAF CC(C)=CC=C[C@]1(C)C[C@](C)(O)[C@@H](O)C[C@H]1CO 2356791743 IXLNMOAMISGNGX-XQLPTFJDSA-N 254.370 2.029 0 1 CEAF Nc1c(-c2nc3ccccc3[nH]2)c(=O)[nH]c2cnccc12 36176846 DDSTUHINLNZIIZ-UHFFFAOYSA-N 277.287 2.049 0 1 CEAF CC(=N)[PH](O)(O)C[C@@H](CCCc1ccccc1)C(=O)O 79032715 APKOPTDAHQBQKO-CYBMUJFWSA-N 299.307 2.272 0 1 CEAF O=C(Oc1cc(=O)[nH]c2ccccc12)c1ccco1 40834930 DBLROCQCWNGYTM-UHFFFAOYSA-N 255.229 2.340 0 1 CEAF CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1[C@H](O)C[C@@]1(C)OCC[C@H]21 40975205 HPWIQVUWCVVCFJ-VDXKCRADSA-N 268.397 2.350 0 1 CEAF CC(C)N1CCCC[C@@H](NC(=O)c2cccc(F)c2)C1=O 199718133 ZARSCTZEHWCENO-CQSZACIVSA-N 292.354 2.345 0 3 CEAF CC1(C)CCC[C@@]2(C)C3=C(COC3=O)C[C@@H](O)[C@@H]12 85846341 XALDNNVLFMXXGO-GMXABZIVSA-N 250.338 2.437 0 1 CEAF CCCCOc1cccc(CCN[C@@H](C)C(=O)N(C)C)c1 141596832 UGYMDVZYADOSEF-AWEZNQCLSA-N 292.423 2.474 0 1 CEAF C1[C@@H]2[C@@H]3[C@H]4C[C@@H]5[C@@H]([C@@H]14)[C@H]2[C@@H]5[C@H]3NCC12C3C4C5C3C1C5C42 261084850 CHZUEGVOEFMIJH-GIGURDFDSA-N 277.411 2.090 0 1 CEAF COc1ccc(NC(=O)[C@H]2CC(Br)=NO2)cc1 299822023 NDKFJFWRRBHLJU-SECBINFHSA-N 299.124 2.131 0 1 CEAF COc1cc2c3c(c1)O[C@H](C1CCOCC1)[C@@H](C2)C3=O 587452767 KXLIDGHOEBHCJT-BLLLJJGKSA-N 274.316 2.238 0 1 CEAF COc1ccc(C)cc1C(=O)CCc1nc2cnncc2[nH]1 587785975 FPDUECRHNIHDDL-UHFFFAOYSA-N 296.330 2.485 0 1 CEAF Nc1ccnc2[nH]c(C[C@H]3OCCc4ccsc43)nc12 587033990 BBRLOKBHJWZEHQ-SNVBAGLBSA-N 286.360 2.458 0 1 CEAF CN(C)c1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1 587369592 LMOBIZCLTJQWRA-UHFFFAOYSA-N 282.303 2.169 0 1 CEAF COCC(=O)Cc1nc2cc(C)c(Cl)cc2[nH]1 587563239 PYBSRSUCANQSEX-UHFFFAOYSA-N 252.701 2.283 0 1 CEAF NC(=O)c1cccc2nc(-c3ccc(F)c(N)c3)[nH]c12 587139201 BBNLDKWXBGUEBT-UHFFFAOYSA-N 270.267 2.050 0 1 CEAF CCCCC1([C@H](C)C(C)(C)C)C(=O)NC(=O)NC1=O 169341528 DTTVVKNADBHJKB-SECBINFHSA-N 268.357 2.211 0 1 CEAF Cc1ccc(F)c2c1[C@@]1(NCCc3ccc(O)cc31)C(=O)N2 963331482 ZHROLPMIHRUZMZ-QGZVFWFLSA-N 298.317 2.181 0 1 CEAF CCN1C(=O)c2cccnc2Oc2cccc(N)c21 5841460 XODGFRIQTQJAFO-UHFFFAOYSA-N 255.277 2.436 0 1 CEAF C[C@@H](C(=O)O)c1ccc2c(c1O)C(=O)c1c(O)cccc1C2 13606148 FLKKBYLIHQYNBY-MRVPVSSYSA-N 298.294 2.421 0 1 CEAF Cc1ccc(-n2[nH]nnc2=NCc2ccco2)cc1Cl 1857632519 AOISOZNDVQJYQF-UHFFFAOYSA-N 289.726 2.251 0 1 CEAF CCCCCCNC(=O)c1cccc(NC=O)c1O 29214893 UHLRITVLSLASOC-UHFFFAOYSA-N 264.325 2.271 0 1 CEAF CC1(C)O[C@@]2([C@@H]3CCC[C@H](CO)C3)CC[C@H]1[C@H](N)C2 2356358789 XCUDIIBRTJPDMX-QKDZRIPBSA-N 267.413 2.460 0 1 CEAF Oc1cccc(Nc2nc3ccccc3n3nnnc23)c1 6752116 KPNPUWSKOXGPGS-UHFFFAOYSA-N 278.275 2.122 0 1 CEAF CCCCNC(=O)N[S@@](=N)(=O)c1ccc(C)cc1 101036619 UUAJPXRMAWGWBC-GOSISDBHSA-N 269.370 2.415 0 1 CEAF CCOC(=O)[C@@H]1C(C)=NC(=O)N[C@H]1c1ccccc1 101840914 GEJHUFAEWVGTKC-NEPJUHHUSA-N 260.293 2.091 0 1 CEAF CCCn1cnc2c(c1=N)[C@H]1CCCN1C(=S)N2CC 101860009 QDNHBOULHNTMFT-SNVBAGLBSA-N 291.424 2.034 0 1 CEAF C[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(Cl)cc1F 117252020 PMWVMYCFMPHTRY-CBAPKCEASA-N 272.707 2.350 0 1 CEAF CCCc1cnc(Nc2cc[nH]n2)n2c(C)ncc12 29414958 XQMMVSPOXIFCCV-UHFFFAOYSA-N 256.313 2.457 0 1 CEAF CC(C)[C@@H]1Oc2c(ccc3c2C(=O)O[C@H](C)C3)[C@@H]1O 2356804145 XRFQIGJMQMCLBR-JCOFBHIZSA-N 262.305 2.238 0 1 CEAF O=S1(=O)c2ccc(Cl)cc2SC2=NCCCN21 35010355 FXGAOLSLXFITTI-UHFFFAOYSA-N 288.781 2.196 0 1 CEAF N=c1cc2nc(/C=C3/OC(=O)c4ccccc43)[nH]c2c[nH]1 586907148 SMTYAMXUCDDDTF-WUXMJOGZSA-N 278.271 2.039 0 1 CEAF CCOC(=O)C(=O)n1nc2cc1Oc1ccc(F)cc1-2 587873510 GQXCLFDZEDEYBO-UHFFFAOYSA-N 276.223 1.998 0 1 CEAF CC(C)(C)c1cccc2nc(C[C@H](O)CC(=O)O)[nH]c12 586887311 FCKXNIYYDZZYCQ-VIFPVBQESA-N 276.336 2.239 0 1 CEAF C[C@]1(c2nc3cncnc3[nH]2)C=C(c2ccccc2F)NO1 587156448 NNFISBSSKCLKBG-OAHLLOKOSA-N 297.293 2.283 0 1 CEAF Cc1cc2nc([C@H](O)C(C)(C)CO)[nH]c2cc1F 586902026 VXANBQIOWADTCP-NSHDSACASA-N 252.289 2.062 0 1 CEAF O=C1O/C(=C\c2nc3ccnc(O)c3[nH]2)c2ccccc21 586907750 WMAPNJSGOZTPGA-XFFZJAGNSA-N 279.255 2.332 0 1 CEAF COc1ccc(Cl)c2c1CCN[C@]2(C)[C@@H](C)CO 963259166 RXVJSWXTMDBGHZ-LKFCYVNXSA-N 269.772 2.338 0 1 CEAF Cn1c2c(c3ccccc31)CCN=C2[C@@H]1CCCOC1=O 5580019 CNOFLJBZQWKOIN-ZDUSSCGKSA-N 282.343 2.477 0 1 CEAF O=c1[nH]c2cc3cc(CCCCCO)ccc3nc2[nH]1 13725799 YUYJVWMDBVJKPA-UHFFFAOYSA-N 271.320 2.110 0 1 CEAF O=c1c2ccccc2ccn1[C@H]1CN2CCC1CC2 13832767 HPEMJEUFIDYINO-HNNXBMFYSA-N 254.333 2.268 0 1 CEAF COC(=O)C[C@@H]1CC(=O)Nc2cc(Cl)ccc21 13833644 PCTKVBXOFYJRFV-ZETCQYMHSA-N 253.685 2.329 0 1 CEAF COc1c(O)cc2c3c1[C@@H](O)Oc1cc(O)cc(c1-3)CC2 14651149 LOPFBBAQOAHEBR-INIZCTEOSA-N 286.283 2.255 0 1 CEAF NC1=N[C@H](c2ccccc2)N(c2cccc(Cl)c2)C(N)=N1 17040301 XWGKYMBFBXACSF-ZDUSSCGKSA-N 299.765 2.488 0 1 CEAF COc1ccc(C(=O)[C@H](N=O)SCCN(C)C)cc1 169713407 CFYOUQMIZDNNHY-CYBMUJFWSA-N 282.365 2.265 0 1 CEAF COC(=O)c1cncc(-c2ccc3[nH]c(CN)cc3c2)c1 1857608341 XTGYVYMRBBJGBC-UHFFFAOYSA-N 281.315 2.475 0 1 CEAF CCn1c(=O)ccc2cnc(Nc3ccc(O)cc3)nc21 13835410 YBTUXCFDBLSBLC-UHFFFAOYSA-N 282.303 2.261 0 1 CEAF C[C@@H]1C=C[C@@H]2C[C@](C)(O)CC[C@H]2[C@]1(C)C(=O)CCO 2356505699 LUIMBFWYYYLNKF-GLKFPVFTSA-N 266.381 2.317 0 1 CEAF O=C(Nc1ccccc1)[C@H]1COc2cc(O)ccc2O1 27303377 IHQMHWHQYNAKAD-CQSZACIVSA-N 271.272 2.171 0 1 CEAF CCC[C@@](O)(Cn1cncn1)C(=O)c1ccc(Cl)cc1 26009829 RMHMRWNUYJJCRN-CQSZACIVSA-N 293.754 2.346 0 1 CEAF COc1ccc(C(=O)O)cc1CC[C@H](C)C(=O)O 2356871422 YANJIBCHXINHEA-QMMMGPOBSA-N 252.266 2.047 0 1 CEAF Cn1ncc2c1CCOC21CCN(Cc2ccccc2)CC1 72114477 RIJKMUIRCGMPIS-UHFFFAOYSA-N 297.402 2.484 0 1 CEAF CCCNC(=O)c1cc([C@H]2CCCCN2C(=O)OC)on1 61902621 FMUFCDFEXIMIPI-LLVKDONJSA-N 295.339 2.108 0 3 CEAF O=C(N[C@H](CO)C1CCCCC1)[C@@H]1CCc2ncsc21 223944891 GAACWHVQIWIXAG-DGCLKSJQSA-N 294.420 2.230 0 1 CEAF CC(C)(C)C(=O)NC[C@H]1CC(c2ccc(O)c(F)c2)=NO1 43067411 XVCZEEJHXIXSLJ-SNVBAGLBSA-N 294.326 2.187 0 1 CEAF CCCC[C@@H]1CNC(=O)C(=O)N1CC1CCCCC1 199199862 RMYRWKGIZRLBAL-CYBMUJFWSA-N 266.385 2.084 0 3 CEAF COc1cc2ccc(=O)oc2cc1OCCN1CCCC1 95591589 SPFQDKKXCDLCFP-UHFFFAOYSA-N 289.331 2.276 0 1 CEAF CCCCN1CN2Cc3cc(F)ccc3[C@@H]2CS1(=O)=O 96020150 OXSNVHIKFACENS-AWEZNQCLSA-N 298.383 2.085 0 3 CEAF OC/C(=C\c1cc(O)cc(O)c1)c1ccc(O)cc1 96284013 AUUFVUCWQBVEIV-LFYBBSHMSA-N 258.273 2.336 0 1 CEAF CC(C)[C@H](N)c1nc2cc(F)cc(C(=O)O)c2[nH]1 587259148 QQJSDOLNHOWTKK-VIFPVBQESA-N 251.261 2.056 0 1 CEAF CC(C)(Cl)c1nc2ccc(S(=O)(=O)O)cc2[nH]1 587007390 CYUPIHGWMAWAEQ-UHFFFAOYSA-N 274.729 2.284 0 1 CEAF CCOC(=O)[C@H](F)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587383695 VBVJZEYRBSUVPN-DZGCQCFKSA-N 295.310 2.202 0 1 CEAF CNC(=O)[C@@H]1C[C@@H]1c1nc2cc(Cl)c(Cl)nc2[nH]1 587235866 RDFZCBOBSSJMMG-CRCLSJGQSA-N 285.134 2.114 0 1 CEAF CN1CCN(c2ccc3c(n2)-c2ccccc2C3)CC1 13778662 JUPOMVKEXZPGAN-UHFFFAOYSA-N 265.360 2.405 0 1 CEAF COc1ccc2oc(=O)c(OC)c(OC)c2c1C 14814562 IFLGZOATVDVCOH-UHFFFAOYSA-N 250.250 2.127 0 1 CEAF COC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@H]1c1ccc(N)cc1)N2C 169714230 NFYQZRCMOMKICY-AJNGGQMLSA-N 274.364 2.008 0 1 CEAF COc1ccc2c(c1)c1c3n2C(=O)CC[C@H]3NCC1 1857769223 BAKFZRQWIFZSLT-GFCCVEGCSA-N 256.305 2.271 0 1 CEAF CSc1nc(C)cc(OCC(=O)n2nc(C)cc2C)n1 527845 LINZPVVMSSWBDE-UHFFFAOYSA-N 292.364 2.039 0 3 CEAF C[C@@H]1C(=O)CC[C@]2(C)[C@H](O)C[C@H](C(C)(C)O)C[C@H]12 2356412640 WRFQQRDGCBXBGO-RDBXRGDRSA-N 254.370 2.150 0 1 CEAF O=C1c2ccccc2[C@@]2(c3ccc[nH]3)SCCN12 6583020 TZBCIGPFOXIPMV-AWEZNQCLSA-N 256.330 2.418 0 1 CEAF C=Cc1c(-c2ccccc2)nn(C(=O)OCC)c(=O)c1N 28655255 QQOPKYDQNKBGAT-UHFFFAOYSA-N 285.303 2.140 0 1 CEAF CCN(C)c1nccc2c1nnn2Cc1ccccc1F 27410370 CIQURKNPVWKHGE-UHFFFAOYSA-N 285.326 2.470 0 1 CEAF CC(C)C[C@@H](CSCC(=O)O)NC(=O)c1ccccn1 28014770 JJCBVJUSPYBQSR-NSHDSACASA-N 296.392 2.044 0 1 CEAF C[C@](O)(CC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O 26741067 UKILGIHQSXTNGL-NSHDSACASA-N 277.103 2.402 0 1 CEAF COc1cc2c(cc1O)C(=O)[C@@H](O)[C@H](c1ccccc1)O2 2356626413 XIKPISPBGKXGHV-CVEARBPZSA-N 286.283 2.078 0 1 CEAF O=C(O)C1=CS[C@H]2c3ccc(C(=O)O)cc3C(O)=CN12 2356813038 CCNWBGHJUQKJED-NSHDSACASA-N 291.284 2.228 0 1 CEAF COC/C=C/[C@H]1c2cc(O)c(OC)cc2CCN1C 45352084 HCKBUYXSIWUQJM-IHVVCDCBSA-N 263.337 2.132 0 1 CEAF COc1ccc(C(=O)O[C@H]2C[C@H]3CCC[C@H]2N3C)cc1 253930024 VZTTVKVJXPYGQK-YUELXQCFSA-N 275.348 2.477 0 1 CEAF Cc1cnc(N2CCC[C@H]2C)nc1NC[C@@H]1CCCO1 299880422 MGBASEJIWSYIKH-OLZOCXBDSA-N 276.384 2.365 0 1 CEAF C[C@@H](Oc1ccc(-n2nc3ccccc3n2)cc1)C(=O)O 653768000 ZCIIQNQXIGNPKO-SNVBAGLBSA-N 283.287 2.272 0 1 CEAF C[C@H](O)c1ncc(-c2nc3cnc(Cl)[nH]c-3n2)s1 587020929 DIKHSBQWQPMEAV-BYPYZUCNSA-N 281.728 2.135 0 1 CEAF N=c1[nH]ccc2nc([C@](F)(Cl)C(F)(F)F)[nH]c12 587090647 UOZBKIFTRHBMRV-SSDOTTSWSA-N 268.601 2.294 0 1 CEAF FC(F)(F)c1cccc2nc(CC3OCCO3)[nH]c12 586908730 QPKFYNKHRRLQJB-UHFFFAOYSA-N 272.226 2.497 0 1 CEAF COc1cc2c3c(c1)O[C@@H](c1ccc(C(=O)O)[nH]1)[C@@H](C2)C3=O 587439827 XITBKXZGAKVIOI-BJOHPYRUSA-N 299.282 2.210 0 1 CEAF N=c1[nH]c2nc(CCc3ccccc3F)nc-2c(Cl)[nH]1 587151320 XCGXSUQMKHYMKH-UHFFFAOYSA-N 291.717 2.295 0 1 CEAF N=c1[nH]ccc2nc(C3(c4ccc(O)cc4)CC3)[nH]c12 586899124 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COc1cc2c3c(c1)O[C@H](c1cccc(C=O)n1)[C@@H](C2)C3=O 587435121 CVQBEGGJDDXPLL-SJCJKPOMSA-N 295.294 2.391 0 1 CEAF CC[C@@H]1OCCC[C@H]1c1nc2cc(N)c(N)cc2[nH]1 586914018 SYWDRHRDSHQZMS-OQPBUACISA-N 260.341 2.400 0 1 CEAF C[C@@H](c1nc2nc(Cl)c[nH]c-2n1)n1cc(Cl)cn1 587080672 XHONAOBRZKPSNZ-YFKPBYRVSA-N 283.122 2.417 0 1 CEAF CCOCC[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587441047 IYUKIZZKVHBMIY-NWDGAFQWSA-N 262.305 2.238 0 1 CEAF CN1CCc2cn(C)nc2[C@@]1(C)[C@@H]1C[C@H]2C=C[C@H]1C2 963953874 DTRFDAZMOJZGJL-CAVOSLQRSA-N 257.381 2.335 0 1 CEAF CC1=C[C@@H]2[C@H](C=C1)S(=O)(=O)N1C[C@]21c1ccccc1 5757728 UPHYXNAFEYWKJC-WTPYQEHOSA-N 273.357 2.042 0 1 CEAF O=[S@@](Cc1ncccc1F)c1nc2cscc2[nH]1 13448620 WCPMUSGJIRECSP-GOSISDBHSA-N 281.337 2.466 0 1 CEAF c1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cc1 205598384 NDVMKBNLMALCNS-HNNXBMFYSA-N 254.337 2.212 0 1 CEAF N#CN1CC[C@@H](NC(=O)c2cc(-c3ccccc3)ccn2)C1 1857570148 LDNIOCQCXSKBHU-OAHLLOKOSA-N 292.342 2.034 0 1 CEAF CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1[C@H](C)N 13760483 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CCCCCC(=O)[C@H](CO)C[C@H]1OC(=O)C[C@H]1C 2356707349 SDLFSCGVKKSEPZ-NTZNESFSSA-N 256.342 2.086 0 1 CEAF COc1cc(CNc2nccn3ccnc23)cc(OC)c1 61927570 BXZGWKBDIOLJMY-UHFFFAOYSA-N 284.319 2.359 0 3 CEAF O=c1c(-c2ccc(F)cc2)ccc2n1C[C@H]1CNC[C@@H]2C1 33995519 SYZZNDUHVRATSW-YPMHNXCESA-N 284.334 2.361 0 1 CEAF CC(C)CN1C(=O)/C(=C/C(=O)O)c2cc(F)ccc21 49109501 QGJGPMRTIQKSRI-IZZDOVSWSA-N 263.268 2.296 0 1 CEAF COc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@@H]3C2=O)c(OC)c1 141629926 RWGLERBRMZUPGD-RPVFDAQASA-N 299.326 2.015 0 1 CEAF COc1ccc(-c2cc3c[n+](C)ccc3c(O)n2)cc1 473089816 MELFYWVWPZDPPN-UHFFFAOYSA-O 267.308 2.441 0 1 CEAF Nc1ccnc2[nH]c([C@@](F)(Cl)C(F)(F)F)nc12 587090310 OWGPBHNWKWCITJ-ZETCQYMHSA-N 268.601 2.464 0 1 CEAF COC(=O)CC[C@H](N)c1nc2cc(OC)c(Cl)cc2[nH]1 587258376 JDGZUDZAGKWJTF-QMMMGPOBSA-N 297.742 2.178 0 1 CEAF Cc1cc(-c2ccc3c(O)nc(O)nc3n2)cnc1Cl 587368165 CMVMOYALMZTESY-UHFFFAOYSA-N 288.694 2.460 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c[nH]nc1C)O2 587396369 JWDKULOIFJOGJO-CYBMUJFWSA-N 257.293 2.315 0 1 CEAF CC(C)(CO)[C@@H](O)c1nc2cc(C(F)(F)F)cnc2[nH]1 586901546 RZESDQFSACLKPO-QMMMGPOBSA-N 289.257 2.029 0 1 CEAF Clc1ncc2nc(Cc3csc4nccn34)nc-2[nH]1 587040853 SMRPXOHOTRXHEM-UHFFFAOYSA-N 290.739 2.258 0 1 CEAF N[C@]1(c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)CCOC1 587247788 YSSMUYUZKNXMEM-LLVKDONJSA-N 289.232 2.295 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1nnc(C)s1)O2 587415367 ZKCOWZIEAZPHSU-LLVKDONJSA-N 275.333 2.444 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnc3ccnn3c1)O2 587394357 FMACIOXEKILXOW-AWEZNQCLSA-N 294.314 2.326 0 1 CEAF CC(C)c1nn(C)c2c1[C@H](c1cc(C3CC3)[nH]n1)NCC2 962924222 WODQXJZHVQBMFJ-INIZCTEOSA-N 285.395 2.379 0 1 CEAF CC1(C)S[C@H](c2ccccc2C(=O)O)N[C@@H]1CC(=O)O 5742396 KNQNIFRMJRSVTK-ZYHUDNBSSA-N 295.360 2.342 0 1 CEAF OCCOCn1cnc2c(Cl)c(Cl)ccc21 5932943 CREWTOTVTFQSAA-UHFFFAOYSA-N 261.108 2.310 0 1 CEAF CC(C)NC[C@@H]1COCc2nc3cc(F)ccc3n21 2356378804 ANFHGGMUGUUFKQ-LLVKDONJSA-N 263.316 2.245 0 1 CEAF Cc1ccc([C@@H]2C[C@H](O)[C@H](O)[C@H]2N2CCCCC2)cc1 2356286695 MEGYAWWYAYFVBX-QAETUUGQSA-N 275.392 2.059 0 1 CEAF Cc1ccc(Cc2ncn3c(N(C)C)ncnc23)cc1 27103044 IDZLBEKMQYLDLI-UHFFFAOYSA-N 267.336 2.090 0 1 CEAF CN(C)c1nc(-c2cnccn2)c2sccc2n1 29047667 BWJYNCQEEXAZPF-UHFFFAOYSA-N 257.322 2.214 0 1 CEAF COc1ccnc(-c2nc3cc(CO)ccc3[nH]2)c1 113176288 JMTJITWUMFCOHG-UHFFFAOYSA-N 255.277 2.126 0 1 CEAF Cc1cc(-n2ccnc2)cc2[nH]c(-c3ccc[nH]c3=O)nc12 28703484 DJWLLMYKBMVZOM-UHFFFAOYSA-N 291.314 2.412 0 1 CEAF COc1cc(C=C[C@H]2C[C@@H](OC)CC(=O)O2)ccc1O 2356550586 XYDNLFAEGBOJKU-NWDGAFQWSA-N 278.304 2.135 0 1 CEAF C[C@@H](c1nc2ccccc2[nH]1)n1cnc2cnccc2c1=O 32560949 YUZJYFXUPDVQTK-JTQLQIEISA-N 291.314 2.277 0 1 CEAF Cc1[nH]n(-c2ccccn2)c(=O)c1C(=O)Nc1ccccc1 138107405 QJEBTCLOCMTSJU-UHFFFAOYSA-N 294.314 2.121 0 1 CEAF C[C@H](O)c1ccc(Nc2nc(C[C@@H](C)O)ns2)cc1 82051801 YPMRREXZOHDZPH-BDAKNGLRSA-N 279.365 2.258 0 1 CEAF COC1(OC)C[C@H]2CN(C)C[C@]21c1ccc(C)cc1 40511451 YJOWIGYADMADGH-GJZGRUSLSA-N 261.365 2.187 0 1 CEAF COc1cc2c(cc1O)[C@@H]1c3ccc(O)cc3OC[C@H]1O2 49112184 QRKQNCKTZHZBAM-CVEARBPZSA-N 286.283 2.392 0 1 CEAF CCCCN1CC(=O)N2CCc3ccc(F)cc3[C@@H]2C1 45364304 GVOAUDVOHJXUJO-HNNXBMFYSA-N 276.355 2.367 0 1 CEAF CC(=O)[C@@H](c1cc2c3c(cccc3n1)CC2)[C@H]1CCC(=O)N1 587211745 KYRNMZAKZCBAPL-RHSMWYFYSA-N 294.354 2.285 0 1 CEAF COc1cc2nc(-c3cnc([C@H](C)O)s3)[nH]c2cn1 587022152 OHCKUBNNARNPJR-LURJTMIESA-N 276.321 2.143 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@@H]1CCCN1)O2 587402016 VHRZMZOVMNWVOP-DZGCQCFKSA-N 260.337 2.053 0 1 CEAF CC(/C=C/[C@@]1(O)C(C)(C)CCC[C@]1(C)O)=C\C(=O)O 13308494 JJYFOQHXDGGLPW-HEKXBJCXSA-N 268.353 2.266 0 1 CEAF biogenic,in-vitro CNC[C@@H](O)CN1c2ccccc2[C@@H]2CCCC[C@@H]21 169358500 CLEGTFPJUAEKOX-INWMFGNUSA-N 260.381 2.113 0 1 CEAF COc1cccc(CN[C@]23O[C@@H]4[C@@H]5[C@@H]6[C@H]([C@@H]7C[C@@H]6[C@@H]4[C@@H]72)[C@@H]53)c1 169362930 BVSAGBIUPBGQAE-CXGDQFEASA-N 295.382 2.268 0 1 CEAF C[Si](C)(CC[C@H]1COC(N)=N1)c1ccc(Cl)cc1 169940085 ZZMJWJNTYQRSMK-NSHDSACASA-N 282.847 2.359 0 1 CEAF CC[C@@H](C)NC(=O)c1ccc2c(c1)NC(=O)C(C)(C)O2 206490745 CIBUYQRJBGGKJH-SECBINFHSA-N 276.336 2.324 0 3 CEAF O=c1[nH]c2cccc(OCCNCc3ccccc3)c2[nH]1 2008258 MUGIIZXLOBYZRQ-UHFFFAOYSA-N 283.331 2.025 0 1 CEAF CNCC[C@@H](c1ccc2cc(F)ccc2c1)n1ncnn1 58591074 NSQVIEVBUSYQLK-HNNXBMFYSA-N 285.326 2.164 0 1 CEAF CC[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(F)cc1 117251233 YTDSGRQIVWEHRW-QWRGUYRKSA-N 252.289 2.087 0 1 CEAF COc1ccc(-c2cc(=O)n3cccc(O)c3n2)cc1OC 28711586 GBKLJPHQWDJTEH-UHFFFAOYSA-N 298.298 2.084 0 1 CEAF Cc1c(Cl)cccc1N1C(=O)[C@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C1=O 104571687 DPVFTLTYFCJFAZ-CYDGBPFRSA-N 289.718 2.091 0 1 CEAF CCCC(=O)N[C@H](CCC(=O)c1ccccc1)C(=O)O 26649068 LHXHGLQIIRNPGU-GFCCVEGCSA-N 277.320 2.019 0 1 CEAF c1cc(N[C@@H]2CCNC2)nc(-c2cnc3ccccn23)c1 29046126 LSPAZTAZPMMNBM-GFCCVEGCSA-N 279.347 2.170 0 1 CEAF C[C@H](CO)[C@H]1CCC(=CCc2cc(O)ccc2O)CO1 2356472993 PNZPZGJQXCITIP-BDJLRTHQSA-N 278.348 2.374 0 1 CEAF NCCc1cn(Cc2coc(-c3ccccc3F)n2)cn1 72183149 HKCUSSUTAXEHDE-UHFFFAOYSA-N 286.310 2.227 0 1 CEAF CC(C)Sc1nc(NCCCO)c2cccnc2n1 72178144 ZPTRPBJWZCMDAL-UHFFFAOYSA-N 278.381 2.320 0 1 CEAF CC1(C)N=C(c2ccc3c(c2)OCO3)N(O)C1(C)C 40863533 KBSUAEBDPXGOBS-UHFFFAOYSA-N 262.309 2.424 0 1 CEAF O=C(CCCCc1ccccc1)NCCc1c[nH]cn1 40465004 GOEGDYCOBRZBLH-UHFFFAOYSA-N 271.364 2.481 0 1 CEAF c1ccc(OCc2cc(OC[C@@H]3CCCN3)on2)cc1 95554087 BYCCDPZWEJHAMN-LBPRGKRZSA-N 274.320 2.384 0 1 CEAF O=c1cc(-c2ccccc2)c(NCCN2CCCCC2)n[nH]1 95604774 LXQYIUPKMFXKCS-UHFFFAOYSA-N 298.390 2.335 0 1 CEAF C[C@H](C(=O)NCCC1CCCCCCC1)N1CCNCC1 96271337 KKYFTGDNDJXLLY-OAHLLOKOSA-N 295.471 2.147 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ncn(C)c1C)O2 587391543 SCCRACVXRPYPFW-CYBMUJFWSA-N 271.320 2.326 0 1 CEAF CC[C@H](C)n1cc(Cl)c(-c2nc3nc(=N)[nH]cc3[nH]2)n1 587078829 BWTUFUZTRXLGOV-LURJTMIESA-N 291.746 2.253 0 1 CEAF Cc1nc(C2CC2)sc1-c1nc2cnnc(O)c2[nH]1 587012618 QEYRONOSEDNTMX-UHFFFAOYSA-N 273.321 2.368 0 1 CEAF COc1cc(C)ccc1-c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587925382 NWDGRGGXCLNMEI-UHFFFAOYSA-N 289.726 2.354 0 1 CEAF N[C@@H](c1nc2cc(C(F)(F)F)c(F)cc2[nH]1)C1COC1 587255885 SKNKEJYSTPCWHB-SNVBAGLBSA-N 289.232 2.367 0 1 CEAF COC(=O)Nc1ccc(-c2nc3cc(OC)ncc3[nH]2)cn1 587244428 FHTBCKFTNYDGLV-UHFFFAOYSA-N 299.290 2.207 0 1 CEAF COc1ncc(F)cc1-c1nc2nc(Cl)c[nH]c-2n1 587176654 ZIXIXSSCTPJJHA-UHFFFAOYSA-N 279.662 2.168 0 1 CEAF Cc1nc(N(C)C)ncc1-c1nc2c(C)ccnc2[nH]1 587194180 AFPYYCQCPQOSED-UHFFFAOYSA-N 268.324 2.098 0 1 CEAF C=C(NC(C)=O)c1nc2ccc(Br)c(O)c2[nH]1 587204667 ZMDZHCRMRPYJLY-UHFFFAOYSA-N 296.124 2.138 0 1 CEAF CCC(=Cc1ccccc1OC[C@@H](O)CNC(C)C)CO 1857533902 NSELJLYSHRXTMA-INIZCTEOSA-N 293.407 2.210 0 1 CEAF c1cc2c(ncn3nnc([C@H]4CC[C@H](NC5CC5)CC4)c23)[nH]1 1772647094 UYRDWBZVOIFFLA-XYPYZODXSA-N 296.378 2.384 0 1 CEAF CC(C)(C)[C@@H]1C=C(C(=O)O)O[C@H](OCCCCO)C1 12482771 NYNKUNRAERIQBQ-PWSUYJOCSA-N 272.341 2.153 0 3 CEAF COC(=O)/C=C1\Nc2cc3ccccc3cc2OC1=O 1857593380 HUVXTWLBAWRUIH-WQLSENKSSA-N 269.256 2.228 0 1 CEAF CC(=O)Nc1cc2nc3n(c2cc1C)CC[C@@H]3OC(C)=O 1650268 XJIYXDYOCFOWKR-AWEZNQCLSA-N 287.319 2.311 0 1 CEAF C[C@@H]1C[C@H]2CC(=O)O[C@@]3(C1)N1CCCC(=O)[C@@]23CCC1 2356388762 QZNUIODTYIUAMN-NOXHYTERSA-N 277.364 2.121 0 1 CEAF CCOC(=O)CN1C(=O)[C@H](CC)Oc2ccc(Cl)cc21 4434727 CWXDZGLGGZBIGU-NSHDSACASA-N 297.738 2.407 0 3 CEAF CN1[C@@H]2CC[C@@H]1CC(OC(=O)COc1ccccc1)C2 102081919 FSWDRWKSFGBDPK-CHWSQXEVSA-N 275.348 2.234 0 1 CEAF CCN1C[C@H](CCN(C)C)N(C)c2ccccc2C1=S 26287723 DXSXZHKDYBZNDX-ZDUSSCGKSA-N 291.464 2.454 0 1 CEAF CNC(=O)Oc1cccc2c1CC[C@@H]1CCN(C)[C@@H]21 28464687 RPFDRSCDZJIZNM-QMTHXVAHSA-N 260.337 2.344 0 1 CEAF O=c1oc2c(O)cc(O)cc2cc1-c1cc(O)cc(O)c1 28566251 UTRZVEMCMITTIW-UHFFFAOYSA-N 286.239 2.282 0 1 CEAF CC(C=C[C@]1(O)C(C)=C[C@H](O)CC1(C)C)=CC(=O)O 2356645356 MWGXQVSTMXPXIW-WFASDCNBSA-N 266.337 2.042 0 1 CEAF O=S1(=O)N=C(O)c2ccccc2N1Cc1ccccc1 27762051 QDTFCFGERJDBIF-UHFFFAOYSA-N 288.328 2.256 0 1 CEAF CNCC[C@H](c1ccc2cc(F)ccc2c1)n1ncnn1 64373453 NSQVIEVBUSYQLK-OAHLLOKOSA-N 285.326 2.164 0 1 CEAF COc1ccc2[nH]c3c(c2c1)[C@@H]1CCCN(C1)[C@H]3C(=O)O 34804538 BDRAYCVSLZSFNY-RFAUZJTJSA-N 286.331 2.495 0 1 CEAF CNC(=O)[C@@H](Oc1cc(C)ccc1Cl)c1csnn1 34985746 ORMBBTRTTRCVNW-NSHDSACASA-N 297.767 2.366 0 1 CEAF COc1cc(-c2cccc3c2CC(=O)[C@H](N)CC3)ccn1 473082473 IBTLDKVJQMRHAC-OAHLLOKOSA-N 282.343 2.142 0 1 CEAF COc1ccccc1-c1ccc(-n2ccnc2)nn1 653780502 QLSQPBAQEHBYQV-UHFFFAOYSA-N 252.277 2.338 0 1 CEAF CCOCc1ccc(-c2nc3c[nH]c(=N)cc3[nH]2)o1 586903225 NCTANIYUALRWGO-UHFFFAOYSA-N 258.281 2.167 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccnn1CCF)O2 587382827 OULWVFMYPGBKCE-CQSZACIVSA-N 289.310 2.450 0 1 CEAF CCCc1c(O)ccc2c1O[C@]1(CCN(C)C1)CC2=O 587474803 HGAZAECVCIXYOC-MRXNPFEDSA-N 275.348 2.384 0 1 CEAF COc1cc2c3c(c1)O[C@@H](Cn1nc(C)cc1C)[C@@H](C2)C3=O 587430414 FFZLIDBXEHGFCC-HIFRSBDPSA-N 298.342 2.325 0 1 CEAF C[C@]1(CO)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587609678 OVQBMENYDSOOIC-CZUORRHYSA-N 286.283 2.105 0 1 CEAF COc1cc2c3c(c1)O[C@](C)(c1ncc[nH]1)[C@@H](C2)C3=O 587437109 DDXDTGWWNICVLR-BONVTDFDSA-N 270.288 2.081 0 1 CEAF CCOC(=O)[C@@H](F)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587383701 VBVJZEYRBSUVPN-UKRRQHHQSA-N 295.310 2.202 0 1 CEAF C=C1Nc2c3cccnc3nn2C(C)=C1CCC(=O)O 958004540 QUAYXXBQPBCVGM-UHFFFAOYSA-N 270.292 2.466 0 1 CEAF Cc1nc2c(N)[nH]c(=NCc3ccccc3)nc2s1 1857750625 LCFLUTLCEWLMIC-UHFFFAOYSA-N 271.349 2.011 0 1 CEAF CC1=C2C[C@@]3(C)C(=CC(=O)C(O)=C3C)C=C2OC1=O 34459313 WIIMUSYCMXXAAL-OAHLLOKOSA-N 258.273 2.495 0 1 CEAF COCC[C@H]1CN(c2ccc(Cl)c(Cl)c2)NC1=O 13821655 GJZIWUYKZDKLRF-QMMMGPOBSA-N 289.162 2.497 0 1 CEAF CO[C@@H]1OC2(CCNCC2)c2cnn(-c3ccccc3)c21 29055978 WAVSYGMGLMNALY-OAHLLOKOSA-N 285.347 2.126 0 1 CEAF O[C@]1(Cc2ccccc2)c2ccccc2C2=NCCN21 26252644 JHQIKKOEJLQAHC-QGZVFWFLSA-N 264.328 2.150 0 1 CEAF CCOC(=O)[C@@]1(C)CCCN1C(=O)c1cccc(OC)c1 61928165 GRCUICXDWIBUFB-MRXNPFEDSA-N 291.347 2.253 0 3 CEAF O=C1Cc2ccccc2N1C1C[C@@H]2CCC[C@H](C1)N2 64453721 NUMWYRZZZMFSFJ-PBWFPOADSA-N 256.349 2.249 0 1 CEAF Nc1nnc(Sc2coc3ccccc3c2=O)s1 28825589 SHKBGKCEYDTGHG-UHFFFAOYSA-N 277.330 2.378 0 1 CEAF CC(C=CC1CC1)=C[C@@H]1[C@H](O)[C@@](C)(O)[C@H]2C=CC=CN12 2356813836 BVAVUCXYMTZULA-NCOADZHNSA-N 273.376 2.147 0 1 CEAF CC(C)N1C(=O)C=C(Cl)[C@@]1(O)c1ccccc1 224799452 UXPPKMCUSKUGFV-ZDUSSCGKSA-N 251.713 2.205 0 1 CEAF O=C(c1ccccc1)c1ccn(-c2cnn(O)c2)c1 96282643 LKQPKNURDGZJFO-UHFFFAOYSA-N 253.261 2.142 0 1 CEAF COc1c(F)ccc(-c2nc3ccnc(O)c3[nH]2)c1N 587132871 JRMACDUXUWPVDN-UHFFFAOYSA-N 274.255 2.060 0 1 CEAF COCCC[C@]1(COC)CC(=O)c2cc(C)cc(N)c2O1 587402432 XRZRIBRAGAOXNM-MRXNPFEDSA-N 293.363 2.354 0 1 CEAF COc1cc2nc([C@]3(N)C[C@H]3c3ccccc3F)[nH]c2cn1 587156055 LIUORPLAYYMXNH-QFYYESIMSA-N 298.321 2.447 0 1 CEAF Oc1nccc2nc([C@H]3Cc4cc(F)ccc4O3)[nH]c12 587173976 LJPGKWLRBUYWBU-LLVKDONJSA-N 271.251 2.479 0 1 CEAF O=[S@@](Cc1nc2c(Cl)ccnc2[nH]1)CC1CC1 586960059 REJUXOIOMFMARB-QGZVFWFLSA-N 269.757 2.270 0 1 CEAF Oc1nc(O)c2ccc(-c3ccc4[nH]c(O)cc4c3)nc2n1 587554334 HZYWGJJQLZWASE-UHFFFAOYSA-N 294.270 2.290 0 1 CEAF O=C(CCCCCc1ccc(CO)cc1)N1CCOC1=O 1857761127 NRVUKDGOYFWNLV-UHFFFAOYSA-N 291.347 2.261 0 1 CEAF CCCCOc1nsnc1O[C@H]1CN2CCC1CC2 13777544 YSEQRLSBTQYPQO-NSHDSACASA-N 283.397 2.190 0 1 CEAF O=C(Cc1ccccc1)N1CCC(O)(c2cccnc2)CC1 1347870 APCCTDYWHOLQRR-UHFFFAOYSA-N 296.370 2.134 0 3 CEAF COc1ccc([C@@H]2[C@H]3CCCC3=NN2S(C)(=O)=O)cc1 1857546260 FSZRICURMVYVKY-GXTWGEPZSA-N 294.376 2.168 0 1 CEAF CC(C)NC[C@H](O)COc1cc(O)cc2ccccc12 26842906 RCVRLPVUJIGYMC-AWEZNQCLSA-N 275.348 2.283 0 1 CEAF CC(C)NC[C@@H](O)COc1ccc(N)c2ccccc12 39234989 WQCNPLOKKQZXOS-GFCCVEGCSA-N 274.364 2.160 0 1 CEAF CC(C=C[C@@]1(O)C(C)(C)CCC[C@@]1(C)O)=CC(=O)O 2356412990 JJYFOQHXDGGLPW-HUUCEWRRSA-N 268.353 2.266 0 1 CEAF CCOc1c(S)cnn(-c2cccc(C)c2)c1=O 100433046 HPLPCHWUGKYEFX-UHFFFAOYSA-N 262.334 2.228 0 1 CEAF Cc1cc(-c2ccccc2)n[n+]([C@H](C)CCC(=O)O)c1N 26501559 QOVKGFUTRMBPDQ-GFCCVEGCSA-O 286.355 2.353 0 1 CEAF CCc1ccccc1NC(=O)[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)O 28863917 HGQCEPSROLGLNZ-RFQIPJPRSA-N 289.331 2.066 0 1 CEAF Cc1cnc(NC(=O)[C@]2(C)CCN2C(=O)C(C)C)s1 61903156 UFBQLRQSOAVVAL-ZDUSSCGKSA-N 281.381 2.037 0 3 CEAF O=C1NN=C(c2ccc(-n3ccnc3)cc2)C12CCCC2 29465945 ITJITFFIFBRRSI-UHFFFAOYSA-N 280.331 2.267 0 1 CEAF Cc1cccnc1CNc1nc(N(C)C)nc(C)c1C 32577533 ARRAJULMFKQTEB-UHFFFAOYSA-N 271.368 2.475 0 1 CEAF O=C(c1ccc(-c2cccnc2)s1)N1CCN2CC[C@@H]1C2 72283466 PMDQATSTNUQJNH-CYBMUJFWSA-N 299.399 2.340 0 1 CEAF COc1ccc(-c2nc3nc(C)cc(C)c3c(=O)[nH]2)c(O)c1 40980268 RJOPJWXTWZSMKB-UHFFFAOYSA-N 297.314 2.316 0 1 CEAF CC1=C2C(=O)Nc3c(Cl)cccc3[C@@H]2NC(=O)N1C 45496043 YXXPDWFHPYTBDP-NSHDSACASA-N 277.711 2.262 0 1 CEAF N=C(N)c1ccc(O)c(-c2cc3cc(C(=N)N)ccc3o2)c1 40413591 AXAPJSDSBCEOND-UHFFFAOYSA-N 294.314 2.374 0 1 CEAF O=C1[C@H]2CN(CC3CC3)C[C@@H]2CN1Cc1cccc(F)c1 299841698 BXADLIJUVKFDHQ-ZBFHGGJFSA-N 288.366 2.126 0 1 CEAF COc1cc2c3c(c1)O[C@](C)(c1cnc[nH]1)[C@@H](C2)C3=O 587439984 XYTWSXKLNZNFRD-BONVTDFDSA-N 270.288 2.081 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)CC1(CCC(CO)CC1)O2 587405018 ULNQMENUHLWQKO-UHFFFAOYSA-N 275.348 2.464 0 1 CEAF N[C@H]1CC[C@@H]1c1nc2ccc(Br)c(O)c2[nH]1 587247006 SBMZVTWPFQHALO-FSPLSTOPSA-N 282.141 2.236 0 1 CEAF c1cc2nc(-c3occ4c3CCC4)[nH]c2cc1-n1cnnn1 586905304 KBOZWXRQXMTGOR-UHFFFAOYSA-N 292.302 2.287 0 1 CEAF CC[C@@]1(CCC(=O)O)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587447638 USBOKUFSDKPSJZ-BZNIZROVSA-N 290.315 2.456 0 1 CEAF CN(C)[C@H](c1ccc(F)cc1)c1nc2cncnc2[nH]1 587163562 MMSUSARUELWPMC-GFCCVEGCSA-N 271.299 2.143 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccnc(N(C)C)n1)O2 587387706 SHVMPOCRQXXPPE-AWEZNQCLSA-N 298.346 2.140 0 1 CEAF Cc1c(-c2ccnn2C)[nH]c2ccc(S(C)(=O)=O)cc12 587651533 VUQFOLGIAOGXKC-UHFFFAOYSA-N 289.360 2.280 0 1 CEAF CC(C)C[C@H](O)c1nc2ccc([C@H](N)N=O)cc2[nH]1 586902107 YLEMCYBMPCXROS-NWDGAFQWSA-N 262.313 2.366 0 1 CEAF N[C@H](Cc1cscn1)c1nc2c(F)cnc(Cl)c2[nH]1 587028979 CPEKXTJXCCURLW-SSDOTTSWSA-N 297.746 2.449 0 1 CEAF CC1(C)OC(=O)NC[C@@H]1[C@H]1CC[C@@H](C(=O)O)CC1 957719775 CIXNUSYTJJQFFS-KXUCPTDWSA-N 255.314 2.012 0 1 CEAF CNCCN1CCC(OCc2ccccc2F)CC1 1772597968 KAVMHQFWHGHFMI-UHFFFAOYSA-N 266.360 2.026 0 1 CEAF O=C1c2ccccc2[C@]2(c3cccnc3)SCCN12 5939523 VQGQQBQJHDBNDY-HNNXBMFYSA-N 268.341 2.485 0 1 CEAF NC(=O)c1cccc2c1[C@@H]1CCN(CC3CC3)[C@@H]1CC2 13740517 JXYMYIOBDAVBFP-UKRRQHHQSA-N 270.376 2.300 0 1 CEAF Cc1nn(C)c2c1c(=O)c1cc(Cl)ccc1n2O 14959802 AYKGPCNWPACUQV-UHFFFAOYSA-N 263.684 2.087 0 1 CEAF in-vivo C[C@@H]1C[C@H]2CC(=O)[C@@H]3CCCN4CCC[C@@]23[C@@]4(O)C1 15214691 ZLMYGBDFISIGLH-GADBESIXSA-N 263.381 2.186 0 1 CEAF CC/C(=C\c1cccc(OCC(=O)O)c1)[N+](=O)[O-] 169340560 NMROEVPPTLDREK-UXBLZVDNSA-N 251.238 2.178 0 1 CEAF Nc1nc2ccccc2n1C(=O)c1ccc(F)cc1 807064 JZTOXSYOZBXSKO-UHFFFAOYSA-N 255.252 2.446 0 3 CEAF CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@H]1CNC 26946973 OCYYUEJRVUGFGH-HOCLYGCPSA-N 260.381 2.032 0 1 CEAF CCn1c(O)cc(=O)nc1SCc1ccccc1 103567017 IFWAHELABKIJFD-UHFFFAOYSA-N 262.334 2.261 0 1 CEAF Oc1ccc(-c2cn(-c3cc(O)cc(O)c3)nn2)cc1 28567835 RLAZTHOPEFNALB-UHFFFAOYSA-N 269.260 2.051 0 1 CEAF CC1CCN(C(=O)[C@H]2c3ccccc3CC(=O)N2C)CC1 64542219 JZWCODYPBVFMOV-MRXNPFEDSA-N 286.375 2.001 0 1 CEAF COc1cccc(Nc2nc([C@@H](C)N)cs2)n1 61929710 AQEBSIWCIHIOKX-SSDOTTSWSA-N 250.327 2.310 0 3 CEAF CCCCN(C=O)[C@@H](CC)C(=O)NC1CCCCC1 2356872948 ZCEMUSIBGBIRQF-AWEZNQCLSA-N 268.401 2.472 0 1 CEAF CC[C@@H](CNCC(=O)O)Oc1cccc(Cl)c1 34221176 LXFYPNVJCANPKD-JTQLQIEISA-N 257.717 2.172 0 1 CEAF C[C@@H]1C[C@H](O)[C@@]2(C)C(CO)=CCC[C@@H]2[C@@]1(C)CC(=O)O 35259372 RZBZLUOWVXTMQN-BBJCOLAGSA-N 282.380 2.203 0 1 CEAF COC(=O)c1ccc(NC(C)=O)cc1OC(C)C 38814326 VVFHSWWMNYFPLT-UHFFFAOYSA-N 251.282 2.219 0 1 CEAF NC(=S)N1N=C(c2ccc[nH]2)C[C@H]1c1ccco1 49785400 IAPQNVVLMQBMTJ-JTQLQIEISA-N 260.322 2.002 0 1 CEAF CNc1nc(Nc2ccn(C)n2)ncc1C(F)(F)F 95585605 XDBKWHDMKACIGP-UHFFFAOYSA-N 272.234 2.014 0 1 CEAF COc1cc(O)ccc1[C@@H]1COc2cc(O)ccc2[C@H]1O 96085381 ILYFLNKVHSPXAN-XJKSGUPXSA-N 288.299 2.316 0 1 CEAF in-vitro Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cccnc1N)O2 587392007 VXDMDPGHWMSGJW-INIZCTEOSA-N 283.331 2.435 0 1 CEAF CCOCc1ccc(-c2nc3c(=N)[nH]ccc3[nH]2)o1 586904105 ZMYICRDHKVEJFF-UHFFFAOYSA-N 258.281 2.167 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C[C@@H]3CCO[C@@H]31)O2 587410511 XBYYVEFWZCBZLK-ULKVUYOBSA-N 259.305 2.090 0 1 CEAF N[C@@]1(c2nc3cccnc3[nH]2)C[C@@H]1c1ccccc1F 587156636 OOUKYBFTFXMQRB-BMIGLBTASA-N 268.295 2.439 0 1 CEAF O[C@H](c1nc2ccc(Cl)nc2[nH]1)C1CCOCC1 586914126 UAYDDPXZQXNHLN-JTQLQIEISA-N 267.716 2.071 0 1 CEAF CC(C)(C)[C@H](N)c1nc2ccc([C@H](N)N=O)cc2[nH]1 587258038 VDGYFGFWIKBCBJ-GHMZBOCLSA-N 261.329 2.333 0 1 CEAF COc1c(F)ccc(-c2nc3ccc(CO)cc3[nH]2)c1N 587132575 DLIOEVMWGDDECY-UHFFFAOYSA-N 287.294 2.452 0 1 CEAF CC(=O)OC[C@@]12C[C@@H](C[C@@H]1OC(C)=O)c1ccccc12 5664198 YSYHZIMNUXYFSP-UHOFOFEASA-N 274.316 2.310 0 1 CEAF CC[C@]1(c2cccc(N)c2)OC[C@H]([C@@H]2CCCCN2)O1 13453466 FRQMKAUAGFSDGP-XHSDSOJGSA-N 276.380 2.389 0 1 CEAF c1ccc(N2CCCCC2)c(NCC2=NCCN2)c1 13860604 GHCVLCQQNTYWFS-UHFFFAOYSA-N 258.369 2.091 0 1 CEAF COc1ccc([C@@]23CC[C@H](O)C[C@@H]2N(C)CC3)cc1OC 14589293 KPMLOZVRLWHOBN-JQFCIGGWSA-N 291.391 2.191 0 1 CEAF O=C1CCC(c2ccc3nc(N4CCCCC4)oc3c2)=NN1 168884659 BPADYKARPZDBLC-UHFFFAOYSA-N 298.346 2.432 0 1 CEAF CCc1ccc(OCCOC[C@@H](O)CN[C@@H](C)CC)cc1 4279131 RAVMMGYAVHCQEN-HOCLYGCPSA-N 295.423 2.393 0 3 CEAF Cc1ccc([C@]23CCC(=O)N2[C@@H](C(=O)O)CS3)c(C)c1 2617562 NAUDDVLABQQISK-IUODEOHRSA-N 291.372 2.279 0 3 CEAF COc1cc(/C=C/C(=O)N2CCCCC2)cc(OC)c1O 1857764094 FWWYEFKODZGZNV-VOTSOKGWSA-N 291.347 2.435 0 1 CEAF CN1CCN(C2=Nc3ccccc3Nc3ncccc32)CC1 26255544 BDBJMQOWEILZJV-UHFFFAOYSA-N 293.374 2.464 0 1 CEAF NC(=O)N[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1 173736 FFBJZHIJTNWWGD-HIFRSBDPSA-N 282.299 2.040 0 1 CEAF CC1(C)C(=O)Nc2ccc(C3=NNC(=O)SC3)cc21 29415899 GOQSIQSLEJQLGW-UHFFFAOYSA-N 275.333 2.077 0 1 CEAF COc1cccc(C(N)=O)c1NC(=O)c1ccc(F)cc1 113240410 DUWYIEILPSSBCI-UHFFFAOYSA-N 288.278 2.186 0 1 CEAF Fc1cccc(F)c1N(CC1CC1)C1=NCCN1 28228643 ANYVCJQEHHHSNJ-UHFFFAOYSA-N 251.280 2.140 0 1 CEAF CC1=CC[C@H](O)[C@]2(C)CC[C@@H]3[C@H](C)[C@H](O)O[C@@H]3[C@H]12 2356493537 WNBYOVKINUXYPK-KIBMCXTASA-N 252.354 2.083 0 1 CEAF CC(C(=O)O)=C1C=C2C(C)(C)[C@@H]3C[C@@H]3[C@@]2(C)OC1=O 2356635165 UGRZHFFMGZAMRB-HFBDOXOYSA-N 262.305 2.305 0 1 CEAF CNC(=O)CCC[C@@H]1NCCc2c1[nH]c1ccccc21 2356799569 UOUSOVIIGLVTJY-AWEZNQCLSA-N 271.364 2.271 0 1 CEAF CCCCC[C@H]1CCC[C@H](CC(=O)OC)N1CCO 39044401 DFABPERUIVZRSX-UONOGXRCSA-N 271.401 2.345 0 1 CEAF CC(=O)c1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21 35272929 RCIFYZQDNVXMCZ-NSHDSACASA-N 298.264 2.008 0 1 CEAF Cc1cccc(-n2cc(-c3cc(C(=O)O)ccn3)nn2)c1 473125804 YKPKKCSGAGUQSI-UHFFFAOYSA-N 280.287 2.336 0 1 CEAF COc1cncc2nc([C@H](N)c3ccsc3)[nH]c12 587024846 BWLXMIDXTLHZLL-SNVBAGLBSA-N 260.322 2.076 0 1 CEAF Brc1cc2nc([C@H]3CCOC3)[nH]c2cn1 586912417 RPMLOAXSWHXWMX-LURJTMIESA-N 268.114 2.224 0 1 CEAF Nc1ccc(C(=O)CCc2nc3cc(N)c(N)cc3[nH]2)cc1 587251551 ISYBCMCPGJTJKI-UHFFFAOYSA-N 295.346 2.125 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(c1ccnnc1)[C@@H](C2)C3=O 587436350 OETZFWJTRDFVAQ-LRDDRELGSA-N 282.299 2.148 0 1 CEAF COc1ccc(Nc2nc(C[C@@H](C)O)ns2)cc1 82052344 LXPDOPIXDQKGRR-MRVPVSSYSA-N 265.338 2.214 0 1 CEAF Cn1cnc([C@@H](O)C[C@@H]2c3ccccc3-c3cncn32)c1 207677254 CMQVUMXNOXRMHF-ZBFHGGJFSA-N 280.331 2.310 0 1 CEAF CC(=O)O[C@]12CCCCCC[C@H]1[C@]1(O)[C@@H](O)CCC[C@@H]21 5712114 YDWDAOOPPQNRKY-LYYZXLFJSA-N 282.380 2.164 0 1 CEAF NC(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 11601499 WGDBJUJJRWABLD-UHFFFAOYSA-N 299.326 2.257 0 1 CEAF N[C@@H](Cc1onc(O)c1-c1cccc2ccccc12)C(=O)O 13472520 UWPGTZZSXOTCEP-LBPRGKRZSA-N 298.298 2.155 0 1 CEAF CO[C@H]1O[C@H](OC)[C@H]2C(c3c(C)cc(C)cc3C)=NO[C@H]12 17218629 BFBGGXPUCZOTIB-TUUVXOQKSA-N 291.347 2.306 0 1 CEAF CCC(=O)N1CC(CO)=C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 169343078 KBLCLDSBDYCWBR-GDBMZVCRSA-N 296.370 2.347 0 1 CEAF COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccccn1 169348125 SKLGDOLOUGYSCJ-UFBNDEEHSA-N 284.359 2.121 0 1 CEAF CCc1ccc2c(c1)[C@@H](N1CCCC1=O)[C@H](O)C(C)(C)O2 3779498 YJZGKRDGALOTPO-CVEARBPZSA-N 289.375 2.444 0 1 CEAF CC(=O)N1CCC(N(C(=O)NC2CCCC2)C(C)C)CC1 6791531 UEZBFFIYKDYIRM-UHFFFAOYSA-N 295.427 2.360 0 1 CEAF O=c1c(-c2ccccc2)c(O)nc2n1CCCS2 20444600 VJGIMTRINNLZNI-UHFFFAOYSA-N 260.318 2.112 0 1 CEAF C[C@H]1CN=C(/C=C(\O)c2ccc(Cl)cc2)C(=O)N1 101742002 MVPQMEKABUNGDT-QJZKUFFDSA-N 264.712 2.198 0 1 CEAF CNCC[C@@H](c1ccc2cc(C)ccc2c1)n1ncnn1 58591821 UNCNBGAOAXFUFU-INIZCTEOSA-N 281.363 2.334 0 1 CEAF c1ccc(Cc2cn(CCCc3c[nH]cn3)nn2)cc1 66112619 CPWCCIJQANDZQE-UHFFFAOYSA-N 267.336 2.225 0 1 CEAF COc1ccc2c(c1)c1c(n2C)C(=O)NCC1(C)C 28901729 XYCJFLYQOWEXKS-UHFFFAOYSA-N 258.321 2.208 0 1 CEAF CN1[C@H]2CC[C@@H]1CC(OC(=O)c1nn(C)c3ccccc13)C2 29562000 NJEHWAUFGBCNMZ-FUNVUKJBSA-N 299.374 2.355 0 1 CEAF CCCC=CCCC(=O)[C@@H](C)C(=O)N1CCC[C@@H]1CO 2356457202 HFWMLSNVDWMIEV-ZIAGYGMSSA-N 281.396 2.311 0 1 CEAF CN1CCO[C@H](c2cccc(C(F)(F)F)c2)C1=O 39122868 RWDYWMYZNIJSBR-SNVBAGLBSA-N 259.227 2.235 0 1 CEAF CC(=O)NCC1(c2cn(C)c3ccc(O)cc23)CCC1 36188186 TWMBBSVWNVQTEL-UHFFFAOYSA-N 272.348 2.442 0 1 CEAF O=S1(=O)CCSCCN1Cc1ccc(Cl)cc1 72139875 GZHASHXWXXSMKC-UHFFFAOYSA-N 291.825 2.219 0 1 CEAF COc1cc(/C=C/[C@@H]2CC=CC(=O)N2)cc(OC)c1OC 84709854 GZODAFIGXJBHLD-GUOLPTJISA-N 289.331 2.170 0 1 CEAF Cc1ccc(OC[C@H](O)CNC(C)(C)C)c(/C=C/CO)c1 40465693 RYLROWMVCUSYIK-LLYBFZRZSA-N 293.407 2.128 0 1 CEAF Cc1ccc(-c2nc3cc(C(N)=O)ccc3n2CCN)cc1 473124176 WNDFGHNETHKRJK-UHFFFAOYSA-N 294.358 2.069 0 1 CEAF N[C@H](N=O)c1ccc2nc([C@H]3CC[C@@H](O)CC3)[nH]c2c1 586899227 NPXXNKYHZQXHAF-DFAYQTQMSA-N 274.324 2.305 0 1 CEAF CC(C)(SCC(=O)O)c1nc2c(Cl)ncnc2[nH]1 586961036 ZSZVOBFAWRVOHJ-UHFFFAOYSA-N 286.744 2.059 0 1 CEAF O=C(O)CCCc1ncc2c3c1CCCN3CCC2 1857647318 RVYSVJQJLLVSQF-UHFFFAOYSA-N 260.337 2.188 0 1 CEAF O=C(CCCCCc1ccccc1O)N1CCOC1=O 1857760281 RIPAYJHOUDECEA-UHFFFAOYSA-N 277.320 2.474 0 1 CEAF CCC[C@@H](CCO)Nc1nc(N)nc2cc(F)ccc12 205019437 BRGBGFQNIVGJBJ-JTQLQIEISA-N 278.331 2.314 0 1 CEAF O=C(Nc1ccc(-c2ccco2)cn1)c1cncnc1 1772657569 TZMWOJOGIDTBFY-UHFFFAOYSA-N 266.260 2.384 0 1 CEAF C[C@@H]1CCc2nn(CC(=O)N3CCCCCC3)cc2C1 5147826 LFJFVVRWPBZZPR-CYBMUJFWSA-N 275.396 2.411 0 3 CEAF C/C=C/CN1Cc2cccc3[nH]c(=O)n(c23)C[C@@H]1C 5833138 BXSCALBOIWKKQO-UFFNRZRYSA-N 257.337 2.110 0 1 CEAF c1ccc2c(C3=NC[C@@]4(CN5CCC4CC5)O3)c[nH]c2c1 13451692 GATDHNUZNNGZMW-KRWDZBQOSA-N 281.359 2.409 0 1 CEAF COc1cc(=O)oc(-c2ccc3c(c2)OCO3)c1OC 14591341 VGQZPUIUJYWRSL-UHFFFAOYSA-N 276.244 2.053 0 1 CEAF COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\c1ccccn1 169348119 SKLGDOLOUGYSCJ-FZOXLEJVSA-N 284.359 2.121 0 1 CEAF O=C1NC[C@@H](O)Cn2c1c(-c1ccccc1)c1ccccc12 169352571 JIRSCHXUSBPSCN-CYBMUJFWSA-N 292.338 2.413 0 1 CEAF c1csc(-c2nnc(-c3ccccc3-n3cnnn3)o2)c1 414076 GHWZUSIKPMEVDQ-UHFFFAOYSA-N 296.315 2.441 0 1 CEAF C[C@]1(O)OC(=O)C2=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12 254193986 VPLCSAFVXNMYMZ-NFHMRQINSA-N 292.375 2.146 0 1 CEAF C[C@@H]1C=C2C(=O)OC[C@@H]2[C@H](O)[C@H]2CC(C)(C)C[C@@H]12 257591086 WAZRIBIDVKNFFE-ZLZRZKQWSA-N 250.338 2.149 0 1 CEAF endogenous,in-man Cc1ccccc1-c1cc(N(C)C(=O)C2=NC(=O)N=N2)n[nH]1 618014310 QSLKOOXIBQHWBE-UHFFFAOYSA-N 296.290 2.332 0 1 CEAF CC(C)(C)C(=O)Nc1ccc2c(c1)C=CS(=O)(=O)O2 299852620 VKDQGGBNYWRJLO-UHFFFAOYSA-N 281.333 2.364 0 1 CEAF CCOc1cc(-c2nc3c(O)nc(O)nc3[nH]2)ccc1C 587778322 LUKJMFCZQGPXHS-UHFFFAOYSA-N 286.291 2.138 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)C[C@H](Cc1ccccc1)C3 587561475 ILGSCPHJORJVKX-LLVKDONJSA-N 293.326 2.394 0 1 CEAF C[C@@H](Oc1ccc(F)c(F)c1)c1nc2c(N)ncnc2[nH]1 587148510 BGDWTTSUWGXCIV-ZCFIWIBFSA-N 291.261 2.353 0 1 CEAF O[C@@H](c1nc2ncc[nH]c-2n1)c1ccccc1Cl 587058763 JJUQERISRGFNCW-SECBINFHSA-N 260.684 2.040 0 1 CEAF Nc1ccc(/C=C\c2nc3cc(N)c(N)cc3[nH]2)cc1 587252090 VWDFEGWMSYVIRI-UTCJRWHESA-N 265.320 2.480 0 1 CEAF CC(=O)O[C@H](C)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587401982 UMHZPISNUUOAGU-RFAUZJTJSA-N 277.320 2.253 0 1 CEAF O=c1c2cc(Cl)ccc2cnn1-c1ccccn1 587652421 DKBRTBYKRHHHSP-UHFFFAOYSA-N 257.680 2.434 0 1 CEAF COC(C)(C)[C@@H]1CCCN1c1ccnc2[nH]ncc12 1772657756 FZTAZABKMUPNIB-LBPRGKRZSA-N 260.341 2.352 0 1 CEAF CO[C@H]1C=C[C@@H]2CCN3CCc4ccc(O)cc4[C@]23C1 14558636 DXOACOXGKVCXHF-KMFMINBZSA-N 271.360 2.440 0 1 CEAF COc1ccc(Nc2nc(N)nc3c(OC)nccc23)cc1 169327212 VUNGAYVYKIHQQB-UHFFFAOYSA-N 297.318 2.368 0 1 CEAF Nc1c(CC(=O)O)cc(F)cc1C(=O)c1ccccc1 28771340 CRHGQSXSRAKBDU-UHFFFAOYSA-N 273.263 2.266 0 1 CEAF CN1C(=O)c2cccnc2N(CCF)c2ncccc21 13463 VHWMCYSUONKRJA-UHFFFAOYSA-N 272.283 2.174 0 1 CEAF COc1ccccc1C(=O)O[C@@H]1C[C@H]2CCC[C@H]1N2C 100858345 GTIIXPZNTSCOJU-UXIGCNINSA-N 275.348 2.477 0 1 CEAF C[C@@H]1CC[C@@H]2C=C(CO)[C@@H]3C[C@@](C)(C(=O)O)C[C@]123 2356722007 VZTMBTUPWNGPQT-DJOIZQNCSA-N 250.338 2.452 0 1 CEAF CN1[C@H](CCCCC(=O)O)C[C@H](O)[C@H]1Cc1ccccc1 2356788277 BZVWIWXADKMNCO-OAGGEKHMSA-N 291.391 2.308 0 1 CEAF Cc1ccc(F)c(CNc2nc(N)nc3[nH]ncc23)c1F 32553343 OAARRNABUKULGN-UHFFFAOYSA-N 290.277 2.134 0 1 CEAF CC1=C([C@@H]2OC(=O)[C@@H]3CCC[C@H](C)[C@]32C)C(=O)OC1 72106774 LMDDBANVFKFESY-PCVQNBPASA-N 264.321 2.228 0 1 CEAF Cc1cc(Nc2cccc(Cl)c2)n2nc(CN)nc2n1 73311161 YUUGGRQYMIIOHM-UHFFFAOYSA-N 288.742 2.288 0 1 CEAF C=CC(=O)Nc1ccc(NC(=O)N2CCCC2)cc1 84731027 LLXOHJXKFKFONA-UHFFFAOYSA-N 259.309 2.439 0 1 CEAF COC(=O)CNC(=O)CCCCCCc1ccccc1 40836001 DXZORDCSJPXFBF-UHFFFAOYSA-N 277.364 2.469 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCn3cncc31)O2 587393739 KZPNCQBJFVSFNF-INIZCTEOSA-N 283.331 2.428 0 1 CEAF C[C@H](CCc1nc2ccc(CCO)cc2[nH]1)CC(=O)O 587962849 JPZQPDLKLGJKJZ-SNVBAGLBSA-N 276.336 2.141 0 1 CEAF N[C@]1(c2nc3ccc4c(c3[nH]2)CCCC4)CCOC1 587248516 RPQSXGFNRFTAGD-OAHLLOKOSA-N 257.337 2.016 0 1 CEAF FC(F)(F)c1ncc2nc(CCOCC3CC3)nc-2[nH]1 587784165 NTRDSHDAKWBPCZ-UHFFFAOYSA-N 286.257 2.292 0 1 CEAF CC1(C)COc2c(-c3nc4c(N)ncnc4[nH]3)cccc21 586913041 ZNMSBOXGOXGNPG-UHFFFAOYSA-N 281.319 2.272 0 1 CEAF COc1cc2c3c(c1)O[C@H](c1snnc1C)[C@@H](C2)C3=O 587449497 ATIJGWAZLASTLK-ZANVPECISA-N 288.328 2.344 0 1 CEAF CCSC[C@H]1NCCc2ccc(C(=O)N(C)C)cc21 962930830 MPSLOMYUZNUALX-CQSZACIVSA-N 278.421 2.328 0 1 CEAF CN1CC[C@]23CC(=O)CC[C@H]2[C@H]1Cc1ccc(O)cc13 169369171 DRLCTBKVUWSSIT-UAGQMJEPSA-N 271.360 2.259 0 1 CEAF COc1ccc([C@H](CCC(C)=O)C(=O)O)cc1OC 5601933 CFUATTBARCNPEZ-NSHDSACASA-N 266.293 2.241 0 1 CEAF Oc1ccccc1-c1noc([C@H]2CN3CCC2CC3)n1 13860864 VTGKBUYXUOMTJR-LBPRGKRZSA-N 271.320 2.251 0 1 CEAF COc1ccc2c(c1)OC[C@]1(O)c3ccc(O)cc3O[C@H]21 14820394 MENGTHFLVHDIFW-CVEARBPZSA-N 286.283 2.115 0 1 CEAF endogenous,in-man CC(=O)/N=c1\sccn1CC(=O)c1ccc(C)c(C)c1 169314189 FTDSMDIJUZDVPB-NXVVXOECSA-N 288.372 2.497 0 1 CEAF C[C@H]1CCC/C=C/[C@H]2C[C@H](O)C[C@@]2(O)C/C=C/C(=O)O1 4475086 YARPKTMEHCQHGA-KDMNBMMSSA-N 280.364 2.107 0 1 CEAF CC1CCN(Cc2c(-c3ccc(F)cc3)no[n+]2[O-])CC1 1857755782 SGKNEPDHSRYYPO-UHFFFAOYSA-N 291.326 2.346 0 1 CEAF CC(=O)CCCCCCC(=CCC(=O)O)C(=O)O 2356719476 ZEHLAUQKWOGOER-UHFFFAOYSA-N 256.298 2.402 0 1 CEAF CCC(=O)n1cc(C=C2C(=O)NC(=N)N2C)c2ccccc21 2356795154 IJWHIBQJEBQXMM-UHFFFAOYSA-N 296.330 2.029 0 1 CEAF O=P(O)(O)COc1ccc(Cc2ccc(O)cc2)cc1 27524380 XKGAUPIIDJVABF-UHFFFAOYSA-N 294.243 2.497 0 1 CEAF COc1cc(O)c2c(c1C)[C@](C)(O)c1c(C)coc1C2=O 1618674 UGIZRFRSCNHRSP-MRXNPFEDSA-N 288.299 2.411 0 1 CEAF biogenic CCCOC(=O)C[C@@H]1CC(c2ccc(O)cc2)=NO1 34633593 YHVTULFMEFGWIM-LBPRGKRZSA-N 263.293 2.229 0 1 CEAF c1cn2ccnc2c(-c2ccc(N3CCCC3)nc2)n1 40567496 FOIQXHCXEOEYIU-UHFFFAOYSA-N 265.320 2.392 0 1 CEAF O=C1NCCc2onc(-c3ccc(Br)cc3)c21 95599337 WLUUGFKDQHOGGT-UHFFFAOYSA-N 293.120 2.390 0 3 CEAF C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCCC(CO)=C3C[C@@H]21 238760065 BDHZZVFUIUYLNJ-ZTYOMDHBSA-N 250.338 2.437 0 1 CEAF COC[C@H](C)Nc1nc(N2CCC[C@H]2C)ncc1C 299885052 UWRDRGULHFOLGN-NWDGAFQWSA-N 264.373 2.221 0 1 CEAF O[C@H](c1nc2cc(F)c(F)c(F)c2[nH]1)C1CCOCC1 586913536 MYGDXHCBGDUKGQ-LBPRGKRZSA-N 286.253 2.440 0 1 CEAF COc1cc2c3c(c1)O[C@H](c1cnco1)[C@@H](C2)C3=O 587436194 NAJOYRDYLGDHME-XPTSAGLGSA-N 257.245 2.172 0 1 CEAF COC(=O)CC[C@H](N)c1nc2ccc(C(C)(C)C)nc2[nH]1 587260389 VCYRHFMMNZPGNP-VIFPVBQESA-N 290.367 2.208 0 1 CEAF COC(=O)C(=O)[C@H]1CCc2c1nc1cccc3c1c2CC3 587214792 URLBAJBJPZEBEH-LBPRGKRZSA-N 281.311 2.105 0 1 CEAF NC(=O)c1cccc2nc([C@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c12 586887936 VMEKJRBCJZIUCK-VWYCJHECSA-N 295.342 2.301 0 1 CEAF NC(=O)c1ccc2nc([C@H]3Cc4cc(F)ccc4O3)[nH]c2c1 587173565 FCNPNVWEKGEGTL-CQSZACIVSA-N 297.289 2.477 0 1 CEAF CC(C)C[C@@H](CCc1ccccc1)OS(N)(=O)=O 12472702 SOZAADLEARLROE-CYBMUJFWSA-N 271.382 2.254 0 3 CEAF O[C@@]1(c2ccc(Cl)cc2)CN2CCCC[C@@H]2CO1 169315913 QYWLLHLZOCVOSH-KGLIPLIRSA-N 267.756 2.370 0 1 CEAF COc1ccnc(C[S@@](=O)c2nc3ccsc3[nH]2)c1 13448909 NCDFZZDDHNTZIO-IBGZPJMESA-N 293.373 2.336 0 1 CEAF Nc1ccc([C@@]2(C3CCCC3)CCC(=O)NC2=O)cc1 1537005 GJLOOXGHQXIRLU-INIZCTEOSA-N 272.348 2.133 0 1 CEAF CC(=O)OCC1=C[C@@H](C=C(CO)C(=O)O)[C@H](C(C)C)CC1 2356341081 FXUZDRZGBNXNEY-ZFWWWQNUSA-N 296.363 2.161 0 1 CEAF O=C1N[C@H]2CCCCC[C@@H]2N1c1nc2ncccc2o1 26653280 ACPUCHLYONVNTK-UWVGGRQHSA-N 272.308 2.454 0 1 CEAF C[C@@H]1CC=C(Nc2ccccc2)c2ncc(C(=O)O)c(=O)n21 101191786 QGVBBYJIRIGIIT-SNVBAGLBSA-N 297.314 2.359 0 1 CEAF OC[C@H]1CC[C@H](n2cnc3c(NC4CCC4)ccnc32)O1 27329266 TXRHPOLPRXMXES-DGCLKSJQSA-N 288.351 2.066 0 1 CEAF Cc1c(CN(C)c2ccccc2)cnc2nc(N)nc(N)c12 28121224 SSFGEHKXRJGWSX-UHFFFAOYSA-N 294.362 2.134 0 1 CEAF O=C(O)CCCCCC[C@H]1CC[C@@H](CC(=O)O)O1 2356702946 DBLNHVVXXNCIET-QWRGUYRKSA-N 258.314 2.434 0 1 CEAF CC[C@H](C)C=CC=CC=C[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1C(=O)O 2356801269 RLAZODDTZBXWBG-QRJUGERDSA-N 292.375 2.310 0 1 CEAF O=C1CCC[C@@H]2OC[C@@H](Cc3c[nH]c4ccccc34)N12 35924304 YSZHYDWLUDRXGW-WBMJQRKESA-N 270.332 2.448 0 1 CEAF COc1ccc2c(c1)[C@@]13CCN[C@@H](C2)[C@H]1CCC(=O)C3 503959548 YQDNOFJTUBTARC-HYVNUMGLSA-N 271.360 2.220 0 1 CEAF biogenic CCc1nnc(NC(=O)C2(CCC(=O)O)CCCC2)s1 34803268 RRBLRNOIQXSNCM-UHFFFAOYSA-N 297.380 2.464 0 1 CEAF c1coc(-c2nc(CN3CCC4(CC3)OCCO4)co2)c1 72184704 FVQXXTVQOGLZSK-UHFFFAOYSA-N 290.319 2.274 0 1 CEAF CC(C)N1CCCC[C@H](NC(=O)c2cccc(F)c2)C1=O 199718111 ZARSCTZEHWCENO-AWEZNQCLSA-N 292.354 2.345 0 3 CEAF CCCCCNC1=N[S@](=O)N=C1Nc1ccccc1 253664576 KPWPXRVWBSJVBY-IBGZPJMESA-N 278.381 2.268 0 1 CEAF COc1ccc(-c2ccc3c(c2)n2nccc2[nH][n+]3=O)cc1 377811540 URVHQDPVXFKIAI-UHFFFAOYSA-N 293.306 2.406 0 1 CEAF CC[C@H]1OCCC[C@@H]1c1nc2c(C(=O)OC)ccnc2[nH]1 586911018 JUHVHKXXKKEALZ-GXSJLCMTSA-N 289.335 2.417 0 1 CEAF CC[C@@]1(CC(=O)OC)CC(=O)c2cc(C)cc(N)c2O1 587399589 LTXOPYTZCCMHNX-HNNXBMFYSA-N 277.320 2.254 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc[nH]c(=N)c1)O2 587388785 GROXWIRCIKHUPY-CYBMUJFWSA-N 269.304 2.091 0 1 CEAF Nc1ccc(F)c(Cc2nc3c(Cl)ncnc3[nH]2)c1 587141184 NGEWOKOTVMBAMK-UHFFFAOYSA-N 277.690 2.318 0 1 CEAF C[C@H](O)c1ncc(-c2nc3cc4c(cc3[nH]2)OCO4)s1 587021103 FKJCOJLKULTGFL-LURJTMIESA-N 289.316 2.468 0 1 CEAF FC(F)(F)[C@](F)(Cl)c1nc2ncc[nH]c-2n1 587090136 MDVSXLPBMAYSCC-LURJTMIESA-N 254.574 2.228 0 1 CEAF C[C@@H](F)[C@@H](N)c1nc2cc(C(F)(F)F)cnc2[nH]1 587126252 WARSDDBCULIRTO-CLZZGJSISA-N 262.210 2.335 0 1 CEAF CCc1cc2ccc3c(c2oc1=O)C1=C(C)C(=O)O[C@H]1CO3 685935964 RQENPPHJKASPOY-LBPRGKRZSA-N 298.294 2.447 0 1 CEAF biogenic,in-vitro c1ccc(-c2cnc[nH]2)c(OCCc2cncnc2)c1 205456202 PAZJNBFSPFVQQJ-UHFFFAOYSA-N 266.304 2.488 0 1 CEAF C[C@H](CO)Nc1ccnc(Nc2cccc(F)c2)n1 1772635242 ZIZZNDZMZUVMMK-SECBINFHSA-N 262.288 2.152 0 1 CEAF COc1ccc(O[C@@H](C)C(=O)N2C[C@H](C)O[C@@H](C)C2)cc1 13152927 UQFNUHNTTMFPRU-AVGNSLFASA-N 293.363 2.098 0 1 CEAF COc1ccc2c(c1)OC[C@]1(O)c3ccc(O)cc3O[C@@H]21 14820392 MENGTHFLVHDIFW-HOTGVXAUSA-N 286.283 2.115 0 1 CEAF endogenous,in-man O[C@@]12[C@H]3[C@H]4[C@@H]5C[C@@H]6[C@H]4[C@@H]3[C@@H]([C@H]6[C@H]51)N2Cc1ccccc1F 169296077 IMRYAGOXASAULY-ZVTICNHCSA-N 283.346 2.086 0 1 CEAF COc1ccccc1-c1cn([C@H]2CN3CCC2CC3)nn1 205602733 WMZMGBACYRYVMT-HNNXBMFYSA-N 284.363 2.220 0 1 CEAF COc1ccccc1C(=O)O[C@@H]1C[C@@H]2CCC[C@@H]1N2 100858297 JMIQDCYPPMQGKE-VHRBIJSZSA-N 261.321 2.135 0 1 CEAF OC[C@H]1C[C@@H]2C[C@@H]1[C@@H](n1cnc3c(Cl)ncnc31)C2 100753438 IPRDHFWBVSMCDE-IMSYWVGJSA-N 278.743 2.059 0 1 CEAF CC1=C(Br)/C(=C/Br)OC1=O 29038911 DWBIFKKMTVAYDE-RQOWECAXSA-N 267.904 2.448 0 1 CEAF COc1ccc2c(c1)c(CCNC(C)=O)c1n2C(=O)C=C1C 28712441 OTOFXBACPCMMJD-UHFFFAOYSA-N 298.342 2.386 0 1 CEAF CON1CC(=O)N(c2cc(Cl)ccc2C)C1=S 27758504 SLPRLZXZWPDBSY-UHFFFAOYSA-N 270.741 2.143 0 1 CEAF Cc1ccc([C@H](C)[C@H](O)[C@@H](C)[C@@H](C)O)c(C=CCO)c1 2356477489 XUDPSDWBKFBGHF-SZOQZIPDSA-N 278.392 2.482 0 1 CEAF CC(=O)CC[C@H](C=C[C@]1(C)C[C@@H](O)C(=O)O1)C(C)C 2356665351 CNJNQUXKFPWAMJ-UMVBOHGHSA-N 268.353 2.251 0 1 CEAF CC1=CC[C@H](C(C)=C[C@@H](O)[C@H](O)C(C)(C)O)CC1 2356781112 AKKKUKIATLHYKF-MJBXVCDLSA-N 254.370 2.172 0 1 CEAF Cc1cc2c(cc1Cl)SC1=NCCN1S2(=O)=O 35010345 NDPVYJGWOJIFQY-UHFFFAOYSA-N 288.781 2.114 0 1 CEAF Cc1sc(NC(=O)C(=O)O)nc1-c1ccccc1 39415212 QFMNPYJHENMVSO-UHFFFAOYSA-N 262.290 2.142 0 1 CEAF NC(=O)C[S@](=O)Cc1ccccc1-c1ccccc1F 73333889 WJIVTRPUIKHMPC-FQEVSTJZSA-N 291.347 2.227 0 1 CEAF CCc1cc2c(C3=NNC(=O)C[C@H]3C)ccc(OC)n2c1 82150549 KZEQZANCHVGFLX-SNVBAGLBSA-N 285.347 2.370 0 1 CEAF Nc1c(-c2nc3c(O)ncnc3[nH]2)ccc2ccccc12 587253337 ICOFHEBJYHSLEN-UHFFFAOYSA-N 277.287 2.461 0 1 CEAF CN(C)CCOc1ccc2nc([C@H]3CCOC3)[nH]c2c1 586911340 HELNMTINVBQREX-NSHDSACASA-N 275.352 2.007 0 1 CEAF N=c1cc2[nH]c(-c3n[nH]c4c(F)cccc34)nc2c[nH]1 587177723 WHNFFXMBFPJZDI-UHFFFAOYSA-N 268.255 2.053 0 1 CEAF CC[C@@H]1OCCC[C@@H]1c1nc2c(O)nc(S)nc2[nH]1 586913699 RRRSAOJYTXLUKC-BQBZGAKWSA-N 280.353 2.020 0 1 CEAF COc1cccc(Cc2ccc3c(O)nc(O)nc3n2)c1 587560177 XKMQIJYHGJAVRL-UHFFFAOYSA-N 283.287 2.035 0 1 CEAF CC(C)[C@@H](c1nc2cc3nc(O)[nH]c3cc2[nH]1)N(C)C 587198189 AWXFIJUPKWMSIZ-LBPRGKRZSA-N 273.340 2.404 0 1 CEAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(C)[C@H](N)C(C)C 963609447 NJAUTMOWFURBEB-YMRXKLBXSA-N 292.423 2.437 0 1 CEAF COc1cc2oc(=O)ccc2cc1C[C@@H](O)C(C)(C)OC 14650314 DMWGHNQNZLYMJE-CQSZACIVSA-N 292.331 2.130 0 1 CEAF C=Cc1cc(CC)c2oc(C(=O)O)cc(=O)c2c1O 1414 PERAJQIJYIFRDE-UHFFFAOYSA-N 260.245 2.402 0 1 CEAF in-man FC(F)(F)c1ccnc(-n2cc(-c3cnccn3)cn2)n1 3833904 YBBRMARTQNPYDP-UHFFFAOYSA-N 292.224 2.138 0 1 CEAF O=C1CCC[C@]23C[C@]24CCCN2CCC[C@H](CN13)[C@H]24 2356451079 SKFHTRMKRSETCG-OEAJRASXSA-N 260.381 2.016 0 1 CEAF C[C@@H]1CC[C@@H]2[C@@H](C)[C@@H](O)O[C@H]3O[C@]4(C)CC[C@H]1[C@]32O4 100042784 JQGOBHOUYKYFPD-CYCAHMFQSA-N 268.353 2.255 0 1 CEAF biogenic,in-vitro C[S@](=N)(=O)c1cc2nc(C(=O)O)cn2c2ccccc12 102788557 DLGDOGZPLVEDOO-FQEVSTJZSA-N 289.316 2.221 0 1 CEAF CC(=O)Nc1cccc(-c2nccnc2N(C)C)c1 64542796 SMEPQQDRWCOSSL-UHFFFAOYSA-N 256.309 2.168 0 1 CEAF Cc1cccnc1CN(C)c1ncnc2[nH]ccc12 65462553 WFBNAAMCQAAJDL-UHFFFAOYSA-N 253.309 2.298 0 1 CEAF CCCCC/C=C/CCC(=O)CC(=O)N[C@H]1CCOC1=O 72179526 MJZVDDVMMUIMCG-UZYOAWRESA-N 295.379 2.294 0 1 CEAF CC(=O)Oc1cc2oc(=O)cc(C)c2cc1C(C)=O 32235808 UVCKRQWAYCEHQQ-UHFFFAOYSA-N 260.245 2.229 0 1 CEAF Clc1ccc([C@@H](c2cncnc2)N2CCNCC2)cc1 72103250 BLBQNOVBVFXQBO-HNNXBMFYSA-N 288.782 2.125 0 1 CEAF CCOC(=O)c1cc(CCc2cc(O)cc(O)c2)on1 45244959 WXLAVXWJAYVEHW-UHFFFAOYSA-N 277.276 2.048 0 1 CEAF CC(=O)Nc1cc(F)c(C(=O)O)cc1NC(=O)C(C)(C)C 42923337 OMIXULMLNFFJKX-UHFFFAOYSA-N 296.298 2.467 0 1 CEAF COc1cc2c(cc1O)[C@@H]1c3ccc(O)cc3OC[C@@H]1O2 49112182 QRKQNCKTZHZBAM-HOTGVXAUSA-N 286.283 2.392 0 1 CEAF CNc1nc(C)nc2c(Cc3ccccc3)cnn12 40846023 OZCTVQUQPAUSRZ-UHFFFAOYSA-N 253.309 2.065 0 1 CEAF CCNC(=O)OCCOc1nsc2nc(C)cc(C)c12 96913304 ZFRSZFSHROHXAG-UHFFFAOYSA-N 295.364 2.433 0 1 CEAF COc1ccc2[nH]c(-c3nonc3-n3cccc3)nc2c1 299867405 XYFRCWVUPQNXMZ-UHFFFAOYSA-N 281.275 2.412 0 1 CEAF CNC(=O)c1ccc(-c2ccccc2Cl)c(N)n1 473112269 CCESUZZCBPIZGW-UHFFFAOYSA-N 261.712 2.344 0 1 CEAF O=C1NC2(Cc3ccccc31)CN(CC1CCCC1)C2 299851795 JVIPFJFVAARUAQ-UHFFFAOYSA-N 270.376 2.217 0 1 CEAF COc1cc2c3c(c1)O[C@@H](c1cc(C)no1)[C@@H](C2)C3=O 587435237 COUGXZWGZMMGLT-ZUZCIYMTSA-N 271.272 2.480 0 1 CEAF CNC(=O)[C@H]1C[C@@H]1c1nc2c(Cl)c(Cl)cnc2[nH]1 587236784 ZRKIARJGVUAJDG-WHFBIAKZSA-N 285.134 2.114 0 1 CEAF COC(=O)c1cc2nc(Cc3cccc(OC)c3)[nH]c2cn1 587932518 ZEPXGGYSMJHKHA-UHFFFAOYSA-N 297.314 2.344 0 1 CEAF O=C(O)c1cccc2nc(COC(F)(F)F)[nH]c12 587123448 IJSDPWTUWMAKBD-UHFFFAOYSA-N 260.171 2.298 0 1 CEAF Oc1nc(O)c2ccc(C3CCSCC3)nc2n1 587564904 YYXJTDFQNSKFNQ-UHFFFAOYSA-N 263.322 2.047 0 1 CEAF O=C(O)CSc1ncccc1-c1nc2ccncc2[nH]1 586967779 DSLZAILLFZSOBM-UHFFFAOYSA-N 286.316 2.197 0 1 CEAF COc1cccc(-c2nc3ccnc(O)c3[nH]2)c1O 587786403 LBWVPTXIFIUPJG-UHFFFAOYSA-N 257.249 2.045 0 1 CEAF C(=Cc1cncc(O[C@@H]2CCNC2)c1)c1ccncc1 1857623797 BEJGILHFZNTYCX-OAHLLOKOSA-N 267.332 2.388 0 1 CEAF COc1cccc2c(=O)[nH]c(-c3ccc(N)cc3)nc12 27564641 OEJHWPFKCMOXFG-UHFFFAOYSA-N 267.288 2.181 0 1 CEAF COCCCNC[C@@H](O)COc1cccc2ccccc12 39234979 LRLIOINDRYOXES-OAHLLOKOSA-N 289.375 2.206 0 1 CEAF CN1C[C@H]2C[C@H](C1)CN(C(=O)c1ccc(Cl)cc1)C2 1842156 SAHAYGJLGWRGBB-VXGBXAGGSA-N 278.783 2.364 0 1 CEAF CN(C=Cc1ccccc1)C(=O)[C@@H](O)[C@H](O)c1ccccc1 2356408601 KMMGNCUVKOHPKA-SJORKVTESA-N 297.354 2.210 0 1 CEAF CCCCN(C)C(=O)c1nc(-c2cccnc2)no1 9405763 GSMLGNLZHMITAF-UHFFFAOYSA-N 260.297 2.004 0 1 CEAF CCC(C)(C)/N=c1/c(-c2ccc(OC)cc2)c(O)c1=O 101986134 KPDYCCWTQLNMSL-LGMDPLHJSA-N 273.332 2.393 0 1 CEAF COC(=O)C1=C(O)/C(=C\c2ccc(C(=O)O)cc2)N=C1C 103540522 IBNJQHHCDWMJFO-YRNVUSSQSA-N 287.271 2.185 0 1 CEAF c1ccc([C@@H](Cc2ccncc2)N2CCNCC2)cc1 36093343 QVONDVLKKQSPCH-QGZVFWFLSA-N 267.376 2.271 0 1 CEAF in-vivo COc1ccc(/C=C/[C@@H]2CC=CC(=O)N2)cc1OC 84669730 KKXDWWLDJMGNRR-WMADIVHISA-N 259.305 2.162 0 1 CEAF COC[C@@H](C)Nc1nc(N2CCC[C@@H]2C)ncc1C 82201841 UWRDRGULHFOLGN-NEPJUHHUSA-N 264.373 2.221 0 1 CEAF Cc1ccc2c(c1)[C@]1(C(=O)N2)N(C)CC[C@]12CCCC2=O 49112790 NPTQCCOSNZPHHA-DLBZAZTESA-N 284.359 2.217 0 1 CEAF Cc1cccc(NCN2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@@H]3C2=O)c1 141621701 ILRFSWKZEAMNQS-UXOAXIEHSA-N 282.343 2.172 0 1 CEAF COc1ccc(N(C)c2nc(N)nc3ccccc23)cn1 142837594 NYCVRJDFSWTLON-UHFFFAOYSA-N 281.319 2.384 0 1 CEAF CN(c1ccccn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1 142066707 BNAASPOSNZYKHH-GFCCVEGCSA-N 294.362 2.068 0 1 CEAF Fc1cccc(CCN[C@@]23O[C@@H]4[C@H]5[C@@H]2[C@@H]2[C@@H]6C[C@H]([C@@H]4[C@@H]63)[C@@H]52)c1 253677729 CWYDYWFZPBTTIM-LGBJRNMMSA-N 297.373 2.441 0 1 CEAF N=c1n(CCCO)c2ccccc2n1Cc1ccccc1 377438890 REMCNSMUTCQIID-UHFFFAOYSA-N 281.359 2.353 0 1 CEAF Nc1cc2nc(CCOc3ccc(C=O)cc3)[nH]c2cc1N 587566321 GRTABRLSGYUQDF-UHFFFAOYSA-N 296.330 2.161 0 1 CEAF C[C@H]1C(=O)CC[C@@H]1Cc1nc2ccc(CCO)cc2[nH]1 587963284 MGZCBUDJIYYGKU-ZYHUDNBSSA-N 272.348 2.255 0 1 CEAF C[C@H]1Cc2cc(Br)c(F)cc2C2(CC(N)C2)N1 587749050 ZZHBYFLVZMWTMG-AQUGYRSOSA-N 299.187 2.439 0 1 CEAF Fc1ccc(-c2cnn(Cc3nc4ncc[nH]c-4n3)c2)cc1 587165315 PTZISCHHCHSTSJ-UHFFFAOYSA-N 294.293 2.355 0 1 CEAF CCN1CCC[C@]2(CC(=O)c3cc(C)cc(N)c3O2)C1 587396462 SNQGWVUGLNMUMU-INIZCTEOSA-N 274.364 2.397 0 1 CEAF C=C1C=C(NN)n2nc(C)c(-c3ccccc3C)c2N1 958004483 BZVUOPBDJPMITR-UHFFFAOYSA-N 267.336 2.368 0 1 CEAF Oc1ccc2c(c1)CC[C@]21NCCc2ccc(O)cc21 963339943 CYNSVSNNKBIZJO-KRWDZBQOSA-N 267.328 2.433 0 1 CEAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@H](CC[C@H]2CCCO2)N1 962917369 GETGEBMDCAZJSR-YUELXQCFSA-N 293.338 2.425 0 1 CEAF COc1cc(-c2ccccn2)nc(CO)c1SC 13405940 MKEKAXKNTUEPCM-UHFFFAOYSA-N 262.334 2.366 0 1 CEAF Cc1cc(Cl)c(Cl)cc1[C@@]1(C)NC(=O)NC1=O 169317143 HIJSYLKJHJMJNM-LLVKDONJSA-N 273.119 2.356 0 1 CEAF N=c1[nH][nH]c(=NCc2ccccc2Oc2ccc(F)cc2)[nH]1 1857570139 DLRRKOHEWCYTIR-UHFFFAOYSA-N 299.309 2.183 0 1 CEAF O=C1[C@H]2CN(Cc3ccccc3)C[C@H]1CN(CC1CC1)C2 1629068 VPBJPQMBMZFEOB-IRXDYDNUSA-N 284.403 2.029 0 1 CEAF O=C1O[C@@H](OC(=O)c2ccco2)C(Cl)=C1Cl 4152421 KBIGIPJYTYGGQD-SECBINFHSA-N 263.032 2.009 0 1 CEAF Cc1cc2nc(CO[C@@H]3CN(C)C[C@H]3F)[nH]c2cc1C 2356301700 CLLINKCBQODAAY-BXUZGUMPSA-N 277.343 2.348 0 1 CEAF O=C(C[C@@H]1C(=O)Nc2ccccc21)c1ccccn1 104684853 DSUGLDKSQICXML-NSHDSACASA-N 252.273 2.390 0 1 CEAF C[C@@]12CCC[C@]3(C)C=C4COC(=O)C=C4[C@H](OC1=O)[C@@H]23 2356455194 KHNMYKVCFIRKAX-XNISGKROSA-N 274.316 2.148 0 1 CEAF c1ccc2c(c1)C[C@H]1CN(CCN3CCCCC3)CN1C2 28524286 RINWTRBQNVRUTN-SFHVURJKSA-N 285.435 2.172 0 1 CEAF C[C@H]1c2c(oc3cccc(O)c3c2=O)C[C@@H](C)[C@@H]1O 2356539764 ZKZJGALMTQUKFG-KXEKKFMESA-N 260.289 2.155 0 1 CEAF Cc1cc2oc(=O)cc(CN3[CH]NC=C3)c2cc1C 2356858645 DBNOGFHHTBTAJC-UHFFFAOYSA-N 255.297 2.406 0 1 CEAF CCc1c(OC)cc2c(c1O)C(=O)C[C@H]1CN(C)C[C@@H]21 78565595 HZLZDBIDHYLBBP-JOYOIKCWSA-N 275.348 2.195 0 1 CEAF C[C@]1(CO)CCC[C@]23CO[C@@H]4OCC(=CC[C@H]12)[C@@H]43 230084385 VNQZAZXRYYZGBO-FQKPHLNHSA-N 250.338 2.104 0 1 CEAF endogenous,in-man COc1cc2c3c(c1)O[C@]1(CCC[C@@H]4O[C@@H]41)[C@@H](C2)C3=O 587452130 JKJSWOADCZPYEU-KUDNYVPYSA-N 272.300 2.133 0 1 CEAF COc1cc2c3c(c1)O[C@@]1(CN(C4CC4)C[C@H]1C)[C@@H](C2)C3=O 587438374 OVJYYUQMFKOXEU-FWVNDXEPSA-N 299.370 2.296 0 1 CEAF NC(=O)Nc1ccc(-c2nc3ncccc3[nH]2)cc1 587243069 DBJGIBXBYGZJES-UHFFFAOYSA-N 253.265 2.116 0 1 CEAF Cn1c(-c2ccccc2)nc2c(N[C@H]3CCOC3)ncnc21 38207383 YXOSDWDETWYJOQ-LBPRGKRZSA-N 295.346 2.231 0 1 CEAF CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)CCN1CCOCC1)C2 143310146 HCUUOJPNLZSIOE-CPUCHLNUSA-N 295.423 2.467 0 1 CEAF CCOC(=O)N1CC[C@@H](c2cccs2)[S@](=O)CC1 1857591567 CWPPMTLFJRBDPE-BBATYDOGSA-N 287.406 2.400 0 1 CEAF CC(C)SC(=S)NCCCC[S@@](C)=O 1857774971 ORZBAXQKXOZKDT-CQSZACIVSA-N 253.458 2.161 0 1 CEAF COC(=O)[C@H]1[C@@H](c2ccc(OC)cc2)C[C@@H]2CC[C@H]1N2C 13738419 GNESBMMZVPTREH-XZDPQHSOSA-N 289.375 2.435 0 1 CEAF C/C(=C\CC(=O)O)C/C=C/C[C@@H](C)[C@H](O)CC(=O)O 14447890 IJESKJBEGUUTIB-MGKSWNFVSA-N 270.325 2.216 0 1 CEAF COc1ccc(OC)c2c(O)c(C(C)=O)cc(O)c12 169716114 OQPJLMDIRAUPSD-UHFFFAOYSA-N 262.261 2.471 0 1 CEAF O=c1cc(CCc2cccc3ccccc23)[nH][nH]c1=O 205886573 WJEQJBAXYYJFNA-UHFFFAOYSA-N 266.300 2.002 0 1 CEAF COc1ccc(Cl)cc1C(=O)N[C@@H]1CN2CCC1CC2 557249 UMDACOINPWBUCY-CYBMUJFWSA-N 294.782 2.173 0 1 CEAF O=C1C(=O)[C@H](c2ccc(O)cc2)Oc2ccccc21 117578174 LSHUUMGXNLVMLE-HNNXBMFYSA-N 254.241 2.278 0 1 CEAF CNCC(=O)Nc1c2c(nc3oc(C)c(C)c13)CCCC2 29313221 NYYADUURVIQJGL-UHFFFAOYSA-N 287.363 2.481 0 1 CEAF Cc1coc2c1C(=O)C[C@](C)(O)CC[C@H](O)[C@H](C)C2 2356647633 DAOVGZXAKRHXGO-BPYAMOTFSA-N 266.337 2.245 0 1 CEAF CC1=Cc2ccc3c(c2CO1)O[C@@](O)(C(C)C)C3=O 2356718607 AGQPNYJENDWLLV-HNNXBMFYSA-N 260.289 2.497 0 1 CEAF CCc1nc2cc(C)c(C)cc2n1CC1=NCCN1 73198503 PXGOMGXHDHGPST-UHFFFAOYSA-N 256.353 2.217 0 1 CEAF O=C1O[C@@H](Cn2sccc2=O)CN1c1cccc(F)c1 45316091 VDGJEIWRKWOMCA-LLVKDONJSA-N 294.307 2.074 0 1 CEAF COc1cc2c3c(c1)O[C@H](c1cnc(C)[nH]1)[C@@H](C2)C3=O 587439308 UXWOXSRKWJFMCK-BONVTDFDSA-N 270.288 2.215 0 1 CEAF CCN1C[C@@H](C)[C@]2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587438254 OAJDJBBBCNBSET-JUKMUDQWSA-N 287.359 2.153 0 1 CEAF CSCC(C)(C)c1nc2ccc(-n3cnnn3)cc2[nH]1 586968629 GOPQMQHZEIVWQC-UHFFFAOYSA-N 288.380 2.179 0 1 CEAF C[C@H](F)[C@H](N)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587123080 HQQLMPRYDMMILF-HRFVKAFMSA-N 297.643 2.335 0 1 CEAF N=c1[nH]cc2nc([C@@H]3C[C@H]3c3cccc(F)c3)nc-2[nH]1 587160380 CBFMXKBMGJYAOW-VHSXEESVSA-N 269.283 2.127 0 1 CEAF CNC(=O)[C@H]1C[C@H]1c1nc2ccc3c(c2[nH]1)CCCC3 587236479 WQGILOOOWVDCNT-NEPJUHHUSA-N 269.348 2.291 0 1 CEAF COc1cc(OC)c2[nH]c([C@@H]3CC(=O)OC3(C)C)nc2c1 586913586 ZQLLIEYMQFOJEH-VIFPVBQESA-N 290.319 2.389 0 1 CEAF COC(=O)c1cccc2[nH]c(-c3cccnc3N(C)C)nc12 587196224 URXAWROQZNOMIC-UHFFFAOYSA-N 296.330 2.478 0 1 CEAF CCCc1c(O)ccc2c1O[C@](CO)(C1CC1)CC2=O 587490220 QXGGGLDSOAXCTA-MRXNPFEDSA-N 276.332 2.451 0 1 CEAF O=C(c1ccoc1)n1ncc2ccc(Cl)cc2c1=O 587651646 BZQHNZXQFHOXIK-UHFFFAOYSA-N 274.663 2.331 0 1 CEAF CC(C)c1nn(C)c2c1[C@@H](c1cccc(C(=N)N)c1)NCC2 962925612 ZYEIDLBVQWKZFI-MRXNPFEDSA-N 297.406 2.063 0 1 CEAF CC1(C)O[C@@](C)(c2nc3ccccc3[nH]2)CC[C@H]1C(N)=O 13215358 VPGICDLUPFNKAY-MGPLVRAMSA-N 287.363 2.469 0 1 CEAF NCCCC[C@H]1CN=C(S)N1CCc1cccc(F)c1 15952983 ZEYIQFJVSAAJAX-AWEZNQCLSA-N 295.427 2.467 0 3 CEAF CC(C)CCNC(=O)[C@H](C)n1ccc2ncccc2c1=O 169309824 INNOBZPQSFPOCY-LBPRGKRZSA-N 287.363 2.120 0 1 CEAF Nc1ccc(S(=O)(=O)c2cc(N)c3ncccc3c2)cc1 29480662 GHMQHDARRVDFPC-UHFFFAOYSA-N 299.355 2.232 0 1 CEAF COc1ccc(C(=O)O[C@@H]2C[C@H]3CCC[C@@H]2N3)cc1 26573409 KLOGCBKESFNFLP-KWCYVHTRSA-N 261.321 2.135 0 1 CEAF CNc1nc([C@H](C)c2ccccc2)nc2c1CCNCC2 116695443 RNJKYOKEWFJMSB-GFCCVEGCSA-N 282.391 2.358 0 1 CEAF CCNC(=O)[C@@]1(C)CCN(C(=O)c2cccc(Cl)c2)C1 61908571 LKNXAFQYLPSLLK-HNNXBMFYSA-N 294.782 2.328 0 3 CEAF CO[C@@H](C(N)=O)[C@H](Oc1ccccc1)c1ccccc1 2356740664 AMNJSIGMSPZVEH-HUUCEWRRSA-N 271.316 2.307 0 1 CEAF CN1CC=CC=C1c1coc2cc(O)ccc2c1=O 2356805859 AEBKWWDRQFBQRH-UHFFFAOYSA-N 255.273 2.341 0 1 CEAF Cc1cccc2c1C[C@H]1Sc3nnc(C)n3N=C21 72118230 NGJKNHNQNRKKDO-LLVKDONJSA-N 256.334 2.178 0 1 CEAF Oc1n[nH]c2nc(-c3ccco3)c(-c3ccncn3)cc12 49032976 ODIWALRZUVNYHC-UHFFFAOYSA-N 279.259 2.381 0 1 CEAF CC(C)Oc1ccc2[nH]c(-c3ncc(N)cn3)nc2c1 587252780 MBDBRFPGUAWIQP-UHFFFAOYSA-N 269.308 2.389 0 1 CEAF C[C@@H](O)Cc1nc2cccc(OC(F)(F)F)c2[nH]1 586893814 WTBMDUJJHYEONL-ZCFIWIBFSA-N 260.215 2.385 0 1 CEAF C[C@H]1C(=O)CC[C@@H]1Cc1nc2cnc(Cl)[nH]c-2n1 587962050 HTVOSCBZNIJXRO-RNFRBKRXSA-N 264.716 2.116 0 1 CEAF CNC(=O)[C@@H]1C[C@H]1c1nc2cc(Cl)c(F)c(F)c2[nH]1 587234535 GPXPDUBDGKMPPE-RFZPGFLSSA-N 285.681 2.344 0 1 CEAF CCOC(=O)[C@@H](C)[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442553 QJKRSEKYOVJIQG-IYYOCNSZSA-N 290.315 2.010 0 1 CEAF Cc1ccc(OCc2nc3c(O)nc(S)nc3[nH]2)cc1 587565835 VLNWUWACCJBVPF-UHFFFAOYSA-N 288.332 2.235 0 1 CEAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCNC2 587597453 UNIHDXWGSGFTAB-YOEHRIQHSA-N 297.310 2.086 0 1 CEAF CC1=CC[C@H](C(C)(C)OC(=O)CO[N+](=O)[O-])CC1 1857631227 WCKHPMHTMSWSKM-JTQLQIEISA-N 257.286 2.263 0 1 CEAF CCNCc1ccc(Cc2n[nH]c(=O)c3c2CCCC3)cc1 167304062 UROGHWHOBIJZCX-UHFFFAOYSA-N 297.402 2.349 0 1 CEAF NC(=O)c1c(F)ccc2[nH]c(-c3ccc(O)cc3)nc12 1857610922 SNUKVGDNMVOLRH-UHFFFAOYSA-N 271.251 2.174 0 1 CEAF C[C@@H](O)CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)C[C@@H](C)O 219564 HBDPVKUAUOZBLQ-UXOAXIEHSA-N 267.413 2.042 0 1 CEAF Cc1c[nH]c(=O)c(C(=O)Nc2cccc3cccnc23)c1 64539058 HDIHQQDSSGNNSR-UHFFFAOYSA-N 279.299 2.484 0 1 CEAF CCN1CC[C@H]2c3cc(OC(=O)NC)ccc3C[C@H]21 29222592 HYIYBWCTLLQRLQ-GXTWGEPZSA-N 260.337 2.139 0 1 CEAF C[C@]12C=C3COC(=O)C=C3[C@@H]3OC(=O)[C@](C)(CCC1)[C@H]32 2356455191 KHNMYKVCFIRKAX-SJXGUFTOSA-N 274.316 2.148 0 1 CEAF COCCCCC/C=C(\NC(=O)[C@@H]1CC1(C)C)C(=O)O 26025463 UWPYJFIAIDBSOS-LCFDYFRESA-N 283.368 2.324 0 1 CEAF OC[C@@H]1CCCCN1C[C@H]1CCCN2CCCC[C@H]12 504656898 NZZBIROUPPLMJE-OWCLPIDISA-N 266.429 2.098 0 1 CEAF biogenic COC[C@H](C)NCc1coc(-c2ccc(OC)cc2)n1 72185606 FLBYTWHKDSKMQM-NSHDSACASA-N 276.336 2.475 0 1 CEAF CC(=O)O[C@@H](C)CCn1nnc(-c2ccccc2Cl)n1 474609574 QTMRGNMZTVRXHZ-VIFPVBQESA-N 294.742 2.335 0 1 CEAF Nc1cc2nc(-c3n[nH]c4c(F)cccc34)[nH]c2cc1N 587176542 PSDJVLUSVWQTLC-UHFFFAOYSA-N 282.282 2.410 0 1 CEAF Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1-n1cccn1 587650648 AYLXCMSWAUJGAN-UHFFFAOYSA-N 275.333 2.066 0 1 CEAF CC(C)[C@@](C)(O)c1nc2cc(C(=O)O)c(F)cc2[nH]1 586891724 VBLGMPGOLHZAJK-CYBMUJFWSA-N 266.272 2.264 0 1 CEAF CC[C@H](O)c1nc2cc(Br)ncc2[nH]1 586901427 UKAQBZFEXXLZER-ZETCQYMHSA-N 256.103 2.164 0 1 CEAF CC(C)[C@H]1Cc2cc3c(O)nc(O)nc3nc2C[C@H]1C 587561945 MSFCYWLCGGZFSU-PSASIEDQSA-N 273.336 2.443 0 1 CEAF Nc1ncnc2[nH]c(COC/C=C\c3ccccc3)nc12 587780866 KQZFSLAAUYHGMZ-DAXSKMNVSA-N 281.319 2.165 0 1 CEAF COc1cc2c3c(c1)O[C@H](CCn1cccn1)[C@@H](C2)C3=O 587433191 WCHXYZZZVWYVFL-CHWSQXEVSA-N 284.315 2.098 0 1 CEAF Nc1cnc(-c2nc3c4c(ccc3[nH]2)CCCC4)nc1 587252951 VCPKDTUVIYNTCW-UHFFFAOYSA-N 265.320 2.481 0 1 CEAF Oc1nc(O)c2cc(Cc3ccc(F)cc3)cnc2n1 587368943 BRQSYILFMMSNBI-UHFFFAOYSA-N 271.251 2.166 0 1 CEAF OC1(c2nc3cc(Cl)nc(Cl)c3[nH]2)CCOCC1 586912416 DBWOYATVZPYQRD-UHFFFAOYSA-N 288.134 2.263 0 1 CEAF NC(=O)/C=C\c1c[nH]c2ncnc(Oc3ccccc3)c12 1772611277 PCGJEVAVUOYIQB-SREVYHEPSA-N 280.287 2.249 0 1 CEAF C[C@@H]1CC(=O)[C@]23CCCN4CCC[C@@]2(C4)[C@@H](O)C[C@H]3C1 2356468909 VALUWIQMFMRUMN-IUKJFTNHSA-N 277.408 2.229 0 1 CEAF O=C1CCCc2[nH]nc(-c3nnc(-c4ccc(O)cc4)o3)c21 1911582730 SPCNBXDFSHOJAK-UHFFFAOYSA-N 296.286 2.351 0 1 CEAF COc1ccc(CON2C(=O)CC3(CCCC3)C2=O)cc1 27108287 PGYBJIMJNYZPOO-UHFFFAOYSA-N 289.331 2.446 0 1 CEAF c1ccc([C@]2(C3=NCCN3)COc3ccccc3O2)cc1 26002575 IYDBIPFBXGYQOK-KRWDZBQOSA-N 280.327 2.355 0 1 CEAF CC(C)C(=O)N1CC(=O)N2CCCc3ccccc3[C@@H]2C1 26181673 WOABSOPDDGIPKT-HNNXBMFYSA-N 286.375 2.001 0 1 CEAF CC(C)(C)C=C[C@H](CCC[C@@](C)(O)C(=O)O)C(=O)O 2356802603 SLWUZRXAJVXUMS-IINYFYTJSA-N 272.341 2.295 0 1 CEAF CC(=O)C[C@@]1(O)C(=O)Nc2ccc(CC=C(C)C)cc21 2356850475 PQHFUZFYWCTBML-INIZCTEOSA-N 273.332 2.314 0 1 CEAF CC(C)c1n[nH]c2c(N[C@H]3CCCC[C@H]3N)ncnc12 72108878 BWBUYVQHCZMJLO-ZJUUUORDSA-N 274.372 2.158 0 1 CEAF C[C@@H]1CC[C@H]2[C@@H](C)C(=O)N[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23O4 34219640 ADGGQIXWQTUBHU-NNWCWBAJSA-N 265.353 2.036 0 1 CEAF CO[C@@H](Oc1ccc(Cl)c(Cl)c1)C1=NCCN1 49804064 KMBIHKKLLVRRNQ-NSHDSACASA-N 275.135 2.346 0 1 CEAF CCCCc1cn(-c2cc3nnnn3c3ccccc23)nn1 84635643 AYFDSHQNUZWVDZ-UHFFFAOYSA-N 293.334 2.201 0 1 CEAF CC(C)N(CCN1C=CN(C)/C1=C/N=O)C(C)C 144422679 SCOUEFVFWLZIMR-RAXLEYEMSA-N 252.362 2.389 0 1 CEAF CCO[P@@](=O)(NC(C)C)Oc1cc(O)ccn1 96927536 KRCAXKSCZBOJDT-KRWDZBQOSA-N 260.230 2.309 0 1 CEAF CN(CC1CCOCC1)[C@H](C(=O)O)c1cccc(F)c1F 95386406 OKRYQAAGXQCKPR-AWEZNQCLSA-N 299.317 2.449 0 1 CEAF CCS(=O)(=O)c1ccc2nc([C@](C)(O)C(C)C)[nH]c2c1 586885451 BLPSDALXNBYGLK-CQSZACIVSA-N 296.392 2.220 0 1 CEAF CC(=O)n1[nH]c(C)c(-c2cc3c4c(cccc4n2)CC3)c1=O 587212304 RXKLUNKSPTZZCG-UHFFFAOYSA-N 293.326 2.459 0 1 CEAF Cn1nnc(-c2nc3cc4c(cc3[nH]2)OCO4)c1C(F)F 587128113 GOWAYMUZMRAUBN-UHFFFAOYSA-N 293.233 2.025 0 1 CEAF Nc1cccc(-c2nc3cccc(O)c3[nH]2)c1C(=O)O 587249701 IAGKJSPYBOOVJH-UHFFFAOYSA-N 269.260 2.216 0 1 CEAF N[C@@H]1CC[C@H](c2nc3c(F)cnc(Cl)c3[nH]2)C1 587247443 RVGSEFZRZFYVIH-NTSWFWBYSA-N 254.696 2.345 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CN(C3CC3)C[C@@H]1C)O2 587395952 PLYOSNOSLOTBGW-APPDUMDISA-N 286.375 2.395 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(/C=C/N(C)C)[C@@H](C2)C3=O 587431010 XRMWZXUGRKAWPW-GOOZJNJYSA-N 273.332 2.277 0 1 CEAF CC(=O)Nc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1 587553977 IHMDCNMEZKVNIS-UHFFFAOYSA-N 296.286 2.061 0 1 CEAF Clc1cnc(Cl)c2[nH]c(CC3OCCO3)nc12 586907962 LEUAZQXZPVRJHJ-UHFFFAOYSA-N 274.107 2.180 0 1 CEAF CCOC(=O)Cc1c([C@H](C)O)nc2cccc3c2c1CC3 587211921 MVICPFNGYKWVFK-JTQLQIEISA-N 285.343 2.492 0 1 CEAF COc1ccc([C@@H](O)[C@@H](C)c2nc3cnncc3[nH]2)cc1 587934031 AEOZCVGVGKQZDX-OTYXRUKQSA-N 284.319 2.199 0 1 CEAF Nc1cc([C@H]2NCCc3c(C(=O)O)cccc32)ccc1F 963118106 AAQJEIMLGUXIMB-OAHLLOKOSA-N 286.306 2.341 0 1 CEAF Cc1cccc(-c2nn(C(C)(C)C)c(N)c2C(N)=O)c1 1857548973 HCBKSVQVKSTGLE-UHFFFAOYSA-N 272.352 2.295 0 1 CEAF CCNC(=S)Nc1cc(NCc2ccccc2)ncn1 1772615270 JZBQXVQCRQZVAP-UHFFFAOYSA-N 287.392 2.395 0 1 CEAF CCCCCc1cn(CCCC(=O)OCC)nn1 1772644957 NZPMTZNNXMCWLI-UHFFFAOYSA-N 253.346 2.354 0 1 CEAF CN1CC(C(=O)O)=C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21 14637814 RJNCJTROKRDRBW-JSGCOSHPSA-N 268.316 2.133 0 1 CEAF O[C@H]1CN[C@@H]2Cc3ccccc3-c3c4c(cc1c32)OCO4 14715590 IIQSAFBACBNPHS-OLZOCXBDSA-N 281.311 2.316 0 1 CEAF C[C@H]1CC[C@@H]([C@@H](C)C(=O)O)[C@@H]2O[C@]13CCC(=O)[C@@]23C 205676413 RCBXMIOQASEMIL-NHPXSFINSA-N 266.337 2.260 0 1 CEAF O[C@H](C[C@H]1c2ccccc2-c2cncn21)C1CCNCC1 207683063 XRBKUEHFWMLWQX-DOTOQJQBSA-N 283.375 2.204 0 1 CEAF O=C(NCc1ccc(O)cc1)C(=O)c1c[nH]c2ccccc12 13760661 YOJAHANNNITYMX-UHFFFAOYSA-N 294.310 2.373 0 1 CEAF CC(C)C(=O)Nc1ccc(NC(=O)c2ccccn2)cn1 1358443 SSTQCQAGVYKASL-UHFFFAOYSA-N 284.319 2.323 0 3 CEAF CC1(C)[C@H](O)C(=O)C[C@@]1(C)c1ccc(C(=O)O)cc1 2356336413 KJCUFCRMRPHAFY-DOMZBBRYSA-N 262.305 2.002 0 1 CEAF COc1c2c(cc3c1C(=O)[C@H]1O[C@H]3[C@H](C)[C@H]1C)OCO2 2356408037 SJEQKQYWTJTDJT-PMNUGZBVSA-N 276.288 2.332 0 1 CEAF Nc1ccc([C@]2(C3CCCC3)CCC(=O)NC2=O)cc1 3777036 GJLOOXGHQXIRLU-MRXNPFEDSA-N 272.348 2.133 0 1 CEAF O=C1CCCC2=Nc3ncnn3[C@@H](c3cccs3)[C@@H]12 6492134 GWJLHCDWPIPCBG-NEPJUHHUSA-N 272.333 2.384 0 1 CEAF CC(=O)O[C@@H]1C2=C(CC(C)(C)C[C@@H]3C[C@]23C)[C@@](C)(O)[C@@H]1O 2356384531 KPVVUSNUSZMDQB-AOAXZCBKSA-N 294.391 2.186 0 1 CEAF S=C(N1CCOCC1)[C@@]1(c2ccccn2)CCCS1 26731674 AZHPQDXIVJOSHB-AWEZNQCLSA-N 294.445 2.464 0 1 CEAF CC[C@@H]1C(=O)N2C=CS[C@@H]2N(Cc2ccccc2)C1=O 28768027 NDJNLHUEDJOOBT-DOMZBBRYSA-N 288.372 2.385 0 1 CEAF CC(C)n1nc(-c2cc(C=O)co2)c2c(N)ncnc21 64503424 CDJSZJDGHKEHCW-UHFFFAOYSA-N 271.280 2.062 0 1 CEAF Cc1c(CNc2cccc3ccccc23)no[n+]1[O-] 66251709 KBHLYSYEHQDTRY-UHFFFAOYSA-N 255.277 2.382 0 1 CEAF NC(=O)CSC[C@H]1CNCC[C@H]1c1ccc(Cl)cc1 28463040 ZAVZXAPSKRLFJQ-YPMHNXCESA-N 298.839 2.252 0 1 CEAF CNc1nc(N)nc2nc(-c3ccccc3OC)ccc12 34845944 KQVMRFDIJJRVEM-UHFFFAOYSA-N 281.319 2.324 0 1 CEAF CCc1cc2cc(C(=O)OC)ccc2c2c1C(=O)NC2=O 45288024 PMUFRYDUEIRDFD-UHFFFAOYSA-N 283.283 2.072 0 1 CEAF C[C@H](F)[C@H](N)c1nc2ccc(Br)nc2[nH]1 587126034 VFOSKYFEZGPULB-FFWSUHOLSA-N 273.109 2.078 0 1 CEAF Oc1nc(O)c2nc(-c3ccc4c(c3O)CCCC4)[nH]c2n1 586898076 LBELVPQZUNWIRE-UHFFFAOYSA-N 298.302 2.016 0 1 CEAF COc1cc2c3c(c1)O[C@@H](c1cnc(O)s1)[C@@H](C2)C3=O 587454695 ZOEKVOFUALFUGH-ISVAXAHUSA-N 289.312 2.346 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](C1CCN(C)CC1)O2 587395938 PJPNRLXAUNOEAD-OAHLLOKOSA-N 274.364 2.253 0 1 CEAF COc1cccc2nc(Cc3cccnc3N)[nH]c12 587253817 LNCRNNSSECCODR-UHFFFAOYSA-N 254.293 2.140 0 1 CEAF CC(C)(CO)[C@@H](O)c1nc2cccc(Cl)c2[nH]1 586901107 OYTTYCLHWICLNN-JTQLQIEISA-N 254.717 2.268 0 1 CEAF COc1cc2nc([C@](C)(O)C(C)C)[nH]c2cc1OC 586892409 WZNFEVSGXCNNDE-CQSZACIVSA-N 264.325 2.444 0 1 CEAF Oc1nc(O)c2ccc(-c3ccc(F)c(F)c3)nc2n1 587368120 ILGIKHUSWDQWRP-UHFFFAOYSA-N 275.214 2.381 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cc(C)n(C)n1)O2 587390364 GUXOWYWKPJXNSY-MRXNPFEDSA-N 285.347 2.500 0 1 CEAF O=C(O)c1ccc(-c2cn(-c3cccnc3)nn2)cc1 1857607376 CALAFEGXXZJBTB-UHFFFAOYSA-N 266.260 2.028 0 1 CEAF CO[C@H](C)[C@H](N)c1nc2ccc(OC(F)(F)F)cc2[nH]1 1857616416 PLOJXKATHCNPCD-LDWIPMOCSA-N 289.257 2.496 0 1 CEAF CC(/C=C/[C@]1(O)C(C)(C)CCC[C@@]1(C)O)=C\C(=O)O 13308488 JJYFOQHXDGGLPW-KCBVKARYSA-N 268.353 2.266 0 1 CEAF CCOC(=O)COC1=NN(c2cccc(Cl)c2)CC1 169344326 WOPNUFDVQSZBQC-UHFFFAOYSA-N 282.727 2.443 0 1 CEAF Cc1noc2c(F)cc(N=c3[nH]nc4[nH]ccnc3-4)cc12 1857565956 UOQBGCYXMDQRRV-UHFFFAOYSA-N 284.254 2.059 0 1 CEAF Cn1cc(-c2nc3cc(Nc4ccccn4)ncc3[nH]2)cn1 1857763685 HNHFBDIZQYVIKA-UHFFFAOYSA-N 291.318 2.497 0 1 CEAF O=C1NCCN(c2cccc(-c3cccs3)c2)N1 13759110 RDXOTHJWWJGDMZ-UHFFFAOYSA-N 259.334 2.449 0 1 CEAF COC(=O)C1=C(c2ccccc2)C[C@H]2CC[C@@H]1N2C 26579900 HEYOUZKOHYRGEV-OCCSQVGLSA-N 257.333 2.480 0 1 CEAF CCCS(=O)(=O)n1cc(CCN(C)C)c2ccccc21 28883903 CGKILAXPMDJZSS-UHFFFAOYSA-N 294.420 2.333 0 1 CEAF Cc1ccccc1C1=NO[C@H]2CN(C(=O)NC(C)C)C[C@H]12 74379357 IURCQDASMLFZHD-KBPBESRZSA-N 287.363 2.148 0 3 CEAF CNC(=O)Oc1c(C)c(OC)cc2c1CO[C@H](C)C2 98085028 OLWYKOUWRYMLLD-MRVPVSSYSA-N 265.309 2.183 0 1 CEAF Cc1cccc2c1N(CC(=O)Nc1ccccc1)C(=O)C2=O 96934400 VTMGVEKZBSGTCL-UHFFFAOYSA-N 294.310 2.163 0 1 CEAF COc1nc(N)nc2c1ncn2C12CC3CC(CC(C3)C1)C2 95560787 ZADIQHHITRMBSU-UHFFFAOYSA-N 299.378 2.342 0 1 CEAF CN[C@@H]1CCN(c2ccnc(N[C@H]3C[C@H]4CC[C@H]3C4)c2)C1 299870423 WGDVNAMQYXMAJQ-AYDFFVQHSA-N 286.423 2.480 0 1 CEAF Nc1ccc(F)c(Cc2nc3nc(Cl)c[nH]c-3n2)c1 587140880 HRMADKVNLJKYPS-UHFFFAOYSA-N 277.690 2.270 0 1 CEAF COC(=O)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587527633 YLDJKWPYLDLLAD-INIZCTEOSA-N 274.316 2.462 0 1 CEAF Oc1nc(O)c2ccc(-c3cc(Cl)ccn3)nc2n1 587368800 PBGZBRJAODBYFF-UHFFFAOYSA-N 274.667 2.151 0 1 CEAF CNC(=O)[C@H]1C[C@H]1c1nc2ccc(Br)cc2[nH]1 587235814 QEAVDXVGVINAIQ-SFYZADRCSA-N 294.152 2.175 0 1 CEAF CC[C@@]12CC[C@@H](C1)c1cc3c(O)nc(O)nc3nc12 587562320 WMPXNYZRKHJNIM-JKYUHCHBSA-N 257.293 2.365 0 1 CEAF COC(=O)C[C@]1(O)CCc2nc3cccc4c3c(c2C1)CC4 587215081 AGHMSOSFHULXEE-SFHVURJKSA-N 297.354 2.116 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ncccn1)O2 587394004 PHFCKMHMGAPYEE-LBPRGKRZSA-N 255.277 2.074 0 1 CEAF C[C@H](NC(=O)CC(F)(F)F)c1nc2cccc(O)c2[nH]1 587094340 PXIMAATVMMQUKC-LURJTMIESA-N 287.241 2.398 0 1 CEAF COc1cc(-c2nc3cnnc(O)c3[nH]2)cc(Cl)c1O 587045844 GIOSMMFXIOXNPQ-UHFFFAOYSA-N 292.682 2.093 0 1 CEAF Cc1sc2c(c1C)C(=O)N/C(=C\SCC(=O)O)N2 958054835 JKRSBRORAONPAX-XVNBXDOJSA-N 284.362 2.137 0 1 CEAF Cc1[nH]c(C)c([C@H]2NCCc3c(C(=O)O)cccc32)c1C=O 963133865 UFYNALNJMPDKGJ-INIZCTEOSA-N 298.342 2.377 0 1 CEAF CC(C)c1noc(-c2ccc(C3=NCCN3)cc2)n1 1857547340 LCUGYEGSJYRRLY-UHFFFAOYSA-N 256.309 2.210 0 1 CEAF CCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@H]1N2C 14947343 FDRUOIJOXDAUQN-HOCLYGCPSA-N 289.379 2.164 0 1 CEAF O=c1[nH]c2c(n3ccnc13)Cc1ccc(Cl)cc1-2 18313 MYSGOFSGBLNZAM-UHFFFAOYSA-N 257.680 2.247 0 1 CEAF CCCCC[C@@H]1OC(=O)[C@H](C)[C@H](O)C=CCC[C@H]1O 2356416929 KLJUONGZMIGRSR-SYQHCUMBSA-N 270.369 2.186 0 1 CEAF CCc1ccc(OCCOC[C@@H](O)CN[C@H](C)CC)cc1 4279133 RAVMMGYAVHCQEN-ZBFHGGJFSA-N 295.423 2.393 0 3 CEAF CCNC(=S)Nc1ccc(-c2nnc(S)o2)cc1 6205793 NXLQPHHBJNNPFK-UHFFFAOYSA-N 280.378 2.332 0 1 CEAF COCCNC(=O)c1cc2ccc3cccnc3c2[nH]1 20575405 LNUGXCBZZPXGBD-UHFFFAOYSA-N 269.304 2.092 0 1 CEAF CCCC(=O)OCOC(=O)c1ccccc1OC(C)=O 27853606 GACFJCOPFMBYKV-UHFFFAOYSA-N 280.276 2.070 0 1 CEAF C[C@@H]1C[C@@H]1C(=O)N1CCC(Oc2cccnc2)CC1 199406896 QAFJXNMEFSBYEP-RISCZKNCSA-N 260.337 2.107 0 3 CEAF O=C1O[C@]2(Oc3cc(F)ccc3C2=O)c2ccccc21 95588305 PBKXXQBZVKOPLQ-OAHLLOKOSA-N 270.215 2.424 0 1 CEAF COc1cc(OC)c(-c2cc(=O)cco2)cc1OC 238754260 WDYWNLOXQYAKRM-UHFFFAOYSA-N 262.261 2.333 0 1 CEAF CC1=NN2C(=O)COc3ccc(Cl)cc3[C@H]2C1 95581503 ORIPBNDBZHFJNX-SNVBAGLBSA-N 250.685 2.382 0 1 CEAF COC(=O)C[C@H](C)Cc1nc2cccc(C(=O)O)c2[nH]1 587784189 FGHLFXQFYMSJOT-MRVPVSSYSA-N 276.292 2.003 0 1 CEAF CC(C)C(=O)[C@H]1CCCc2cc3c(O)nc(O)nc3nc21 587562325 WONRNZHPLVIMMK-VIFPVBQESA-N 287.319 2.081 0 1 CEAF Fc1ccc(-c2nc3cnncc3[nH]2)nc1Br 587155558 OFSFFUPLGNQTRK-UHFFFAOYSA-N 294.087 2.317 0 1 CEAF Nc1cc2nc(-c3cc(F)c(F)c(N)c3F)[nH]c2cc1N 587137124 UXGRVJYELJJYRJ-UHFFFAOYSA-N 293.252 2.394 0 1 CEAF C=C1Nc2c(Br)cnn2C(OC)=C1C 957569336 ZKFCNIQGEWMVBA-UHFFFAOYSA-N 256.103 2.420 0 1 CEAF C[C@@]1(c2cccc(CO)c2)NCCc2ccc(O)cc21 963340317 GNQCBYJWZKMGLA-KRWDZBQOSA-N 269.344 2.294 0 1 CEAF Cc1ccnc2c1CCN[C@]21C(=O)Sc2ccccc21 963077037 VFKVLIWECXJAPX-INIZCTEOSA-N 282.368 2.412 0 1 CEAF COC(=O)[C@](N)(c1c[nH]c2ccc(F)cc12)C(F)(F)F 1857535204 PGRWUITZJHYSTC-LLVKDONJSA-N 290.216 2.196 0 1 CEAF C[C@@H](COS(N)(=O)=O)Cc1ccc(C(F)(F)F)cc1 12472858 ASYNBADTLMXIFZ-MRVPVSSYSA-N 297.298 2.104 0 3 CEAF CCCN(CCC)[C@@H]1CCn2ncc(C(=O)OC)c2C1 13672674 PBNAEPBSIPQZEL-GFCCVEGCSA-N 279.384 2.107 0 1 CEAF Cn1c(SCC(=O)N2CCCCC2)nc2cccnc21 4852678 BJALBUBKZSQBFE-UHFFFAOYSA-N 290.392 2.073 0 3 CEAF CCOC(=O)C1=C(C)[C@@H](c2ccccc2)NC(S)=N1 8828943 WJIGNNWEBPHWCK-NSHDSACASA-N 276.361 2.454 0 3 CEAF CC=C(CO)C(=O)OCC=Cc1ccc(OC)c(OC)c1 2356491049 AQOVEYNSQFBSQX-UHFFFAOYSA-N 292.331 2.199 0 1 CEAF CC(=O)[C@@H]1CC[C@@H]2[C@@H]1[C@@](O)(C(C)C)CC[C@@]2(C)O 2356564014 RCNOIOFNNXAZMP-JARUQAPTSA-N 254.370 2.150 0 1 CEAF c1ccc2c(c1)CC[C@@H](CNCCCNc1ccncn1)O2 26578710 UXYGJIVNFBVSQS-HNNXBMFYSA-N 298.390 2.262 0 1 CEAF CCc1c(C)nc2nc(NCc3ccccc3)nn2c1O 21785403 GEALQVHYRXSKAM-UHFFFAOYSA-N 283.335 2.313 0 1 CEAF Cc1c(CC(=O)O)c2ccccc2n1-c1ccncn1 36127015 NGPPRCGRYKKENV-UHFFFAOYSA-N 267.288 2.356 0 1 CEAF Clc1cc(N2C[C@@H]3CCNC[C@@H]32)cnc1Cl 33967124 VXCWOKWPZDBULP-XVKPBYJWSA-N 258.152 2.187 0 1 CEAF NC1=N[C@@H](c2ccc(F)c(Br)c2F)CO1 148913975 OIWSSWASUSOGLR-ZCFIWIBFSA-N 277.068 2.113 0 1 CEAF Cc1cc(NC2CCN(C(C)C)CC2)n2nccc2n1 95557944 WHGKPSPGQCWPBC-UHFFFAOYSA-N 273.384 2.322 0 1 CEAF CSc1ccc([C@H](C(=O)O)N2CCC(CO)CC2)cc1 95353430 OORHOCNNCPPCNE-CQSZACIVSA-N 295.404 2.239 0 1 CEAF CCC[C@H](NC(=O)c1ccc(OC)c(Cl)c1)C(=O)OC 148523090 HVUZGFNDSUISGO-NSHDSACASA-N 299.754 2.420 0 1 CEAF C[C@@H]1C[C@H]2CC(=O)[C@H]3CCC(=O)N4CCC[C@H]2[C@]34C1 238766435 PQQYUJVCTIAAEB-ZUSNOYAUSA-N 261.365 2.393 0 1 CEAF Cc1cccc2[n+]1[C@@H]1[C@H]3O[C@H](c4ccccc43)[C@@H]1[S@](=O)N2 299826382 ZPAVLTKGUPNJKP-CKBPBPHLSA-O 299.375 2.108 0 1 CEAF CC[C@@]1(c2cnn(C)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587433598 ZKYMMJRXRRURHA-DYVFJYSZSA-N 298.342 2.482 0 1 CEAF Fc1ncc(Br)cc1-c1nc2cncnc2[nH]1 587178035 MNIDCHRGXQCTQM-UHFFFAOYSA-N 294.087 2.317 0 1 CEAF CCOCCOCc1nc2cc3c(cc2[nH]1)OCCCO3 587778569 NABSJUDGAGHJMX-UHFFFAOYSA-N 292.335 2.277 0 1 CEAF CC(C)C[C@H](O)c1nc2ccc(S(C)(=O)=O)cc2[nH]1 586900636 IDBKQKGNQPASJX-LBPRGKRZSA-N 282.365 2.046 0 1 CEAF O=C(O)/C=C/C=C\c1nc2c(Br)cncc2[nH]1 587965654 OILMTTMGXBFYRG-HSFFGMMNSA-N 294.108 2.374 0 1 CEAF Nc1ccc(C(=O)CCc2nc3cnccc3[nH]2)cc1 587251386 FTBWWQITLFKNAP-UHFFFAOYSA-N 266.304 2.356 0 1 CEAF CC(C)C[C@H](O)c1nc2nc(Br)c[nH]c-2n1 586901017 MMJVEXWJXDQNAF-LURJTMIESA-N 285.145 2.147 0 1 CEAF FC(F)=C(C[C@H]1CCCN1)c1nc2cnncc2[nH]1 587087756 GOFGWDNTSDOKJG-SSDOTTSWSA-N 265.267 2.103 0 1 CEAF COc1ccc(-c2nc3cnncc3[nH]2)c(Cl)n1 587083550 ADRXDSCCMYFKDO-UHFFFAOYSA-N 261.672 2.077 0 1 CEAF COCC(=O)Cc1nc2ccc3nc(C)ccc3c2[nH]1 587563101 LRCFNXIOOMDFEV-UHFFFAOYSA-N 269.304 2.178 0 1 CEAF COC(=O)[C@@H]1CSC[C@@]12NCCc1cccc(Cl)c12 963381251 SLWYLZMWIWEJLO-IINYFYTJSA-N 297.807 2.217 0 1 CEAF CCOC(=O)[C@H]1CCC(=O)N1C(=O)c1cccc(Cl)c1 5539351 PRNCADBBQZRLHD-LLVKDONJSA-N 295.722 2.034 0 1 CEAF CNC[C@H](O)CN1CCc2c(cccc2-c2ccccc2)C1 1857546765 VZJMFIZLLIGFDB-KRWDZBQOSA-N 296.414 2.292 0 1 CEAF NC(=O)c1cccc2[nH]c(-c3cc4c(s3)CNCC4)nc12 1857769793 KORBVNCZCNDJHA-UHFFFAOYSA-N 298.371 2.036 0 1 CEAF C[C@H](O)CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)C[C@@H](C)O 219555 HBDPVKUAUOZBLQ-NEBZKDRISA-N 267.413 2.042 0 1 CEAF CCOC(=O)NC(OC)(C(F)(F)F)C(F)(F)F 1644559 HZCKHLMRHWVCEQ-UHFFFAOYSA-N 269.141 2.200 0 1 CEAF CNC[C@H]1[C@H]2[C@@H]3C=C[C@H]1[C@@H]([C@H](C)c1ccc(C=O)cc1)[N@]32 2356359805 SUIGORHBHKDJMV-WRPLAVOBSA-N 282.387 2.059 0 1 CEAF COc1cc(C(C)=CC(C)=CC(=O)O)oc(=O)c1C 2356434387 PKDNRNGILXMLIA-UHFFFAOYSA-N 264.277 2.391 0 1 CEAF Cc1ccc(-c2ccc3c(c2)CN2CC(=O)NC2=N3)c(C)n1 26174697 FHFVJCCIDTWLEV-UHFFFAOYSA-N 292.342 2.298 0 1 CEAF OCc1c(F)cc2[nH]c(-c3ccccn3)nc2c1F 113173536 AAXRZVCLLWZNGH-UHFFFAOYSA-N 261.231 2.395 0 1 CEAF C[C@H](c1cc(=O)[nH]c(N(C)C)n1)c1c(F)cccc1F 28866641 PUYQPQMTHBTYJT-MRVPVSSYSA-N 279.290 2.266 0 1 CEAF CC=C1CN2[C@H]3C[C@@]45C(=O)[C@H]3[C@H]1C[C@H]2[C@H]4Nc1ccccc15 2356678518 JUPQGUCPYFPDPI-AQNBPVGESA-N 292.382 2.340 0 1 CEAF CCC=C(C)[C@H](O)[C@@H](C)C(=O)N1C(=O)OC[C@H]1C(C)C 2356700474 OBJXAEGORIWYBZ-AGIUHOORSA-N 283.368 2.343 0 1 CEAF COc1cc([S@](C)=O)ccc1-c1cn2cccnc2n1 27556293 NVBGVCAKRWLWNU-HXUWFJFHSA-N 287.344 2.142 0 1 CEAF Cc1ccc2c(n1)-c1c(cc(O)cc1C(=O)O)OC2 2356802886 WNAGJVOBKCGVEO-UHFFFAOYSA-N 257.245 2.353 0 1 CEAF Cc1cn(Cc2ccc(-c3ccccc3)o2)c(=O)[nH]c1=O 73160238 ZAUKVLZIIGVQHL-UHFFFAOYSA-N 282.299 2.153 0 1 CEAF CCOC(=O)c1cnc2c(Br)c(C)nn2c1C 79026013 UTFKIKKLWKLHQY-UHFFFAOYSA-N 298.140 2.285 0 1 CEAF Clc1ncn2c1Cn1ncnc1-c1ccccc1-2 35803998 NIPWDBCEPCGPGH-UHFFFAOYSA-N 257.684 2.146 0 1 CEAF Fc1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cc1 220703447 AGNZBWKVIGAWTQ-HNNXBMFYSA-N 272.327 2.351 0 1 CEAF Cc1nc2[nH]c(C)c(Sc3ccncc3)c2c(=O)[nH]1 49089843 MTZLAGURLCMLEH-UHFFFAOYSA-N 272.333 2.414 0 1 CEAF COC(=O)CCc1cncn1Cc1ccc(OC)cc1 45372416 ZIPSERAQZAUHBX-UHFFFAOYSA-N 274.320 2.046 0 1 CEAF CC1=C[C@@H]2O[C@]3(CO)CC(=O)C[C@@]3(C)[C@]2(C)CC1 257454433 JJBMWLFFOIHRLZ-XGUBFFRZSA-N 250.338 2.232 0 1 CEAF endogenous,in-man Nc1ncnc2c1sc1ncc(-c3cncnc3)cc12 299861546 IKPCAFAGSWVCRB-UHFFFAOYSA-N 280.316 2.279 0 1 CEAF COC(=O)C[C@H](C)Cc1nc2ccc(Cl)nc2[nH]1 587783481 SLBBJZIEHYTERU-SSDOTTSWSA-N 267.716 2.353 0 1 CEAF COc1cc2nc(-c3cccc(NC(N)=O)c3C)[nH]c2cn1 587240072 QTHGWYSJPBAGGK-UHFFFAOYSA-N 297.318 2.433 0 1 CEAF Cc1ccc(/C=C\c2nc3c[nH]c(=N)[nH]c-3n2)cc1F 587146880 ZMWJJFJRKREJJX-PLNGDYQASA-N 269.283 2.335 0 1 CEAF Nc1ccc(-c2nc3c(O)ncnc3[nH]2)c(C(F)(F)F)c1 587095688 QOJNLPWZXCPMKC-UHFFFAOYSA-N 295.224 2.327 0 1 CEAF CC(=O)O[C@H](C)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587401981 UMHZPISNUUOAGU-PSLIRLAXSA-N 277.320 2.253 0 1 CEAF Nc1ncnc2[nH]c(Cc3c[nH]c4ccc(F)cc34)nc12 587174933 OKLWIBUBPTUMQA-UHFFFAOYSA-N 282.282 2.146 0 1 CEAF Cc1nccc2[nH]c(CSC(C)(C)C(=O)O)nc12 586960693 YTCITXBUQFEPGR-UHFFFAOYSA-N 265.338 2.363 0 1 CEAF Cc1ccc2nc(/C=C/S(C)(=O)=O)[nH]c2c1C 586925963 LBRXARSUFQPISY-VOTSOKGWSA-N 250.323 2.195 0 1 CEAF COc1cc2c3c(c1)O[C@H](COC1CCC1)[C@@H](C2)C3=O 587441575 HPKZQVISVUMFMQ-TZMCWYRMSA-N 274.316 2.380 0 1 CEAF C[C@@H](O)Cc1nc2ccc(OC(F)(F)F)cc2[nH]1 586893812 WTAIDLSDPDYYMZ-ZCFIWIBFSA-N 260.215 2.385 0 1 CEAF CCOc1ccccc1OCc1nc2cc(=N)[nH]cc2[nH]1 587781141 QMOOJXORTAVZGS-UHFFFAOYSA-N 284.319 2.348 0 1 CEAF CC(C)C[C@@H](C[P@@](=O)(O)[C@@H](N)CC(C)C)C(=O)O 13521979 GUROYFQDMNQKKP-WDEREUQCSA-N 279.317 2.335 0 1 CEAF COc1cccc2c1O[C@H](C)C(=O)N1N=C(C)C[C@@H]21 1857636496 QWUKVPIYZQFALN-KOLCDFICSA-N 260.293 2.125 0 1 CEAF CCCCC[C@@]1(C)SC(NC(C)=O)=NN1C(C)=O 1857774494 YTQVVJFPCQVSEC-GFCCVEGCSA-N 271.386 2.285 0 1 CEAF CC[C@H](N)C(=O)N1c2ccccc2C[C@H]1c1nc(C)c[nH]1 13492376 ROECELYGRTUWDS-JSGCOSHPSA-N 284.363 2.086 0 1 CEAF Clc1ccc(CNCC[C@H]2C[C@H]2N2CCNCC2)cc1 1857574351 MSYBCGMSCHELMS-GOEBONIOSA-N 293.842 2.113 0 1 CEAF CN(c1ccccc1O)c1c(Nc2ccccc2)c(=O)c1=O 3955385 CRMWLFGZBLKHPC-UHFFFAOYSA-N 294.310 2.500 0 1 CEAF CCc1ccc(OCCOC[C@H](O)CN[C@@H](C)CC)cc1 4279130 RAVMMGYAVHCQEN-GOEBONIOSA-N 295.423 2.393 0 3 CEAF COc1ccc(-c2cc(=O)n3c(O)cccc3n2)cc1 101106596 MNGKDPIZCOVQOG-UHFFFAOYSA-N 268.272 2.076 0 1 CEAF CN1[C@@H]2CC[C@@H]1CC(NC(=O)Nc1ccccc1O)C2 100809007 FBBOAEGFWFKPED-VXGBXAGGSA-N 275.352 2.139 0 1 CEAF O=C1/C=C(\c2ccc(O)cc2)[C@H](O)Cc2ccc(O)cc2O1 105500965 WRIXGOHFTHKWMM-AAWPKVBNSA-N 298.294 2.004 0 1 CEAF COc1ccccc1C(=O)O[C@H]1C[C@@H]2CCC[C@@H]1N2 100858298 JMIQDCYPPMQGKE-JKOKRWQUSA-N 261.321 2.135 0 1 CEAF CCCN(CCO)[C@@H]1CCc2cc(OC)c(OC)cc2C1 29551973 DQYLXHAIFZMPBK-OAHLLOKOSA-N 293.407 2.265 0 1 CEAF CCNC(=O)[C@]1(C)CCCN1Cc1c(F)cccc1F 61896939 IAGMOEYKYQDIMO-HNNXBMFYSA-N 282.334 2.455 0 3 CEAF COC1=CC(=O)O[C@H]([C@H](C)C[C@H](C)CC(C)=O)C1 2356801783 QUILGFVARLSNLK-CWSCBRNRSA-N 254.326 2.474 0 1 CEAF Cc1csc2c(N(C)CCN)nc(-c3ccncc3)nc12 223683117 YRTHPRCBSQXDCA-UHFFFAOYSA-N 299.403 2.457 0 1 CEAF CN(C)C(=O)c1ccc(SC/C(=C/F)CN)cc1 224834241 PEKJZDMDQTYGPU-JXMROGBWSA-N 268.357 2.293 0 1 CEAF CCCNc1nc(N2C[C@H](C)O[C@@H](C)C2)ncc1C 82202899 KOGDODLTHQPZCQ-RYUDHWBXSA-N 264.373 2.221 0 1 CEAF CCN(CCc1c[nH]c2ccc(F)cc12)S(C)(=O)=O 95602150 BOLJQGHNCUZNHI-UHFFFAOYSA-N 284.356 2.131 0 1 CEAF N=c1cc2nc(C[C@H]3OCCc4ccsc43)[nH]c2c[nH]1 587034479 GOUVWVDXNFDZTL-LLVKDONJSA-N 286.360 2.288 0 1 CEAF COc1ccc(C=O)c(-c2nc3c(O)nccc3[nH]2)c1OC 587786152 IUEZLKXPHKZJTB-UHFFFAOYSA-N 299.286 2.160 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(Cn1cc(C)cn1)[C@@H](C2)C3=O 587432475 PDVXSUYHMSLNSN-GUYCJALGSA-N 298.342 2.406 0 1 CEAF CNC(=O)[C@@H]1C[C@H]1c1nc2cc(Cl)c(Cl)nc2[nH]1 587235867 RDFZCBOBSSJMMG-RFZPGFLSSA-N 285.134 2.114 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(c1ccnn1C)[C@@H](C2)C3=O 587433465 YRRCZCRGZZBAPJ-MEDUHNTESA-N 284.315 2.092 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc(CO)n1)O2 587394497 WKTJEEZYOLKVJY-OAHLLOKOSA-N 284.315 2.171 0 1 CEAF COc1cc2c3c(c1)O[C@](C)(Cn1cc(C)cn1)[C@@H](C2)C3=O 587432477 PDVXSUYHMSLNSN-SUMWQHHRSA-N 298.342 2.406 0 1 CEAF Cc1cc(CCCSc2ccc([C@H](N)N=O)nn2)on1 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KYKPUELYNAILTK-LLVKDONJSA-N 288.351 2.155 0 1 CEAF Cn1cc(-c2nc3c(O)ncnc3[nH]2)c(C(F)(F)F)c1 587115631 SSGOVZOGBDLSIH-UHFFFAOYSA-N 283.213 2.083 0 1 CEAF Cc1nc(C)c([C@H]2NCCc3ccc(F)c(C)c32)c(N)n1 962093993 QYFVEOOEGXRZSY-HNNXBMFYSA-N 286.354 2.358 0 1 CEAF Cc1cnc([C@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)s1 962923204 QGDGNOLGXGWUQR-RYUDHWBXSA-N 292.335 2.279 0 1 CEAF COc1cccc([C@@]2(C)c3c(cnn3C)CCN2C)c1 963954006 FSROQYXPZTVJPN-INIZCTEOSA-N 271.364 2.180 0 1 CEAF COc1cc2c(cc1Cl)[C@](O)(CC(=O)O)C[C@@H](C)O2 13456167 CBSIDIQSDMPYGL-FUXBKTLASA-N 286.711 2.182 0 1 CEAF Nc1cccc(CCCCCC(=O)N2CCOC2=O)c1 1857645245 JQEDEDGPUSQNNH-UHFFFAOYSA-N 276.336 2.351 0 1 CEAF CC1=CC[C@@H](O)[C@]2(C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12 6495410 DGIMMEWTLSCNGO-DMLGPZFASA-N 250.338 2.291 0 1 CEAF biogenic CC[C@H]1CCCCN1c1ccc2[nH]c(=O)c(C)nc2n1 9692048 YQQPPAHYJQQRAM-NSHDSACASA-N 272.352 2.395 0 1 CEAF Nc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1CCNC1 27981702 XNIBNLVJQPSPNT-GFCCVEGCSA-N 279.347 2.215 0 1 CEAF CC1=C2C(=O)Oc3ccccc3[C@H]2c2c(n[nH]c2C)N1 53298871 YKHTVPOWQOWNTA-ZDUSSCGKSA-N 267.288 2.469 0 1 CEAF CN(C)CC[C@H]1CN(C)C(=S)c2cc(F)ccc2O1 26277621 ANCYLIYZZOFPRZ-NSHDSACASA-N 282.384 2.146 0 1 CEAF O=C(OCc1cc(F)c(F)cc1F)c1cccc(=O)[nH]1 28969024 HKAAGCIEBUZLMO-UHFFFAOYSA-N 283.205 2.149 0 1 CEAF O=C([C@@H]1C[C@@H]1c1ccccc1)N1CCN(C2CCC2)CC1 113833835 GZEMSLIEGKLMPR-IAGOWNOFSA-N 284.403 2.487 0 1 CEAF CC(=CC[C@]12CCN(C)[C@H]1N(C)c1ccccc12)CO 2356519766 ORPXSJHNYUTKGM-DLBZAZTESA-N 272.392 2.365 0 1 CEAF CN1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1 66251145 LTTKAOBFCJWJLA-UHFFFAOYSA-N 275.371 2.487 0 1 CEAF CC(C)CCN1CC[C@](C)(NC(=O)c2ccccc2)C1=O 36389147 ZYWHGEOFWOEUCA-KRWDZBQOSA-N 288.391 2.454 0 3 CEAF CN1CN[C@H]2CC[C@]3(C)C[C@]2(Cc2ccc(O)cc23)C1 36221129 AFTHUEYDCBUGFM-GVDBMIGSSA-N 272.392 2.237 0 1 CEAF O=C(c1ccc(-c2cccnc2)s1)N1CCN2CC[C@H]1C2 72283468 PMDQATSTNUQJNH-ZDUSSCGKSA-N 299.399 2.340 0 1 CEAF [O-][n+]1nc2ccnn2c2cc(OCc3ccccc3)ccc21 43014157 ADRZUIDWWPTWGE-UHFFFAOYSA-N 292.298 2.095 0 1 CEAF C[C@@H]1[C@@H](O)O[C@H]2CC[C@]3(O)C=CC[C@H](C)[C@@]3(C)[C@H]21 96085422 JUSXNWZMQUAENG-XFWXNGHDSA-N 252.354 2.083 0 1 CEAF in-vitro CCCCN1CN2Cc3cc(F)ccc3[C@H]2CS1(=O)=O 263590513 OXSNVHIKFACENS-CQSZACIVSA-N 298.383 2.085 0 3 CEAF N#CN1CC[C@@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)C1 618016814 BKNIVCFSKIWGOP-SECBINFHSA-N 299.252 2.327 0 1 CEAF Nc1ccc(-c2nc3cnnc(O)c3[nH]2)c(C(F)(F)F)c1 587095472 GANFQIMNPVPWKB-UHFFFAOYSA-N 295.224 2.327 0 1 CEAF CN[C@H](c1cccnc1)c1nc2cccc(C(=O)OC)c2[nH]1 587227515 YUAFOTHUOLZDMY-CYBMUJFWSA-N 296.330 2.053 0 1 CEAF CC1=C(c2ccc3nc(C4=COCC4)[nH]c3c2)NNC(=O)C1 586912152 FJFCJNCOZPUIOU-UHFFFAOYSA-N 296.330 2.080 0 1 CEAF COC(=O)Cc1ccccc1-c1nc2ccc(OC)nc2[nH]1 587783457 RVEGYKMJXIGSIT-UHFFFAOYSA-N 297.314 2.349 0 1 CEAF COc1ccc([C@@H](O)[C@H](C)c2nc3ncc[nH]c-3n2)cc1 587934403 DLFACIQZEPBETN-CABZTGNLSA-N 284.319 2.150 0 1 CEAF Oc1cccc(CCCCc2nc3c(O)ncnc3[nH]2)c1 586896536 SXRONDWPCQRMHV-UHFFFAOYSA-N 284.319 2.330 0 1 CEAF Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1-c1cnccn1 587651322 QMLLDZZGSLPFSJ-UHFFFAOYSA-N 287.344 2.337 0 1 CEAF CCOC1CC2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587442641 MNSNMVLVJXOQLE-BWBHSNQOSA-N 274.316 2.380 0 1 CEAF Cc1cc2nc([C@@H]3CSCC(=O)N3)[nH]c2cc1Cl 587044145 PZEUYBQSGZJMTQ-JTQLQIEISA-N 281.768 2.429 0 1 CEAF CN(C)C(=O)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587508347 UXYXZHSOSLGPNA-QGZVFWFLSA-N 287.359 2.378 0 1 CEAF N=c1[nH]ccc2nc(/C=C/C(=O)Nc3ccccc3)[nH]c12 587243422 DIFTWHUZELECNQ-VOTSOKGWSA-N 279.303 2.022 0 1 CEAF Cc1cccc(-c2ccccc2OCC2=NCCN2)n1 13437810 GLMXXNANUJWHRB-UHFFFAOYSA-N 267.332 2.438 0 1 CEAF NCCCOc1c2occc2cc2ccc(=O)oc12 13681126 ZTTJBZXILLQBLD-UHFFFAOYSA-N 259.261 2.267 0 1 CEAF in-vivo CC1=C2[C@H](C[C@H]3CCC[C@@H](C)[C@]3(C)[C@@H]2O)OC1=O 14450729 YDCNBSJHGGIZNP-NZPXZISSSA-N 250.338 2.435 0 1 CEAF endogenous,in-man CC1=NC(=O)N[C@@H](c2ccco2)[C@@H]1C(=O)OC(C)C 169689839 PQFFNUHWMJQJKV-MNOVXSKESA-N 264.281 2.073 0 1 CEAF CC1=C[C@@H]2[C@H](C=C1)S(=O)(=O)[N@]1C[C@@]21c1ccccc1 1857624292 UPHYXNAFEYWKJC-QKPAOTATSA-N 273.357 2.042 0 1 CEAF Nc1ccc(Oc2ccccc2CC(=O)O)c(N)c1 28765588 CGAOPBYQUNBITN-UHFFFAOYSA-N 258.277 2.270 0 1 CEAF CCOC(=O)c1cc(C(=O)Nc2cccc(C)c2)nn1C 373742 AOTZXGHZCOLKON-UHFFFAOYSA-N 287.319 2.158 0 3 CEAF CC(=C[C@H]1C[C@@]23[C@H]4CC[C@@](C)(O[C@@H]2O1)[C@H]3C4)C(=O)O 2356324624 SIDAVWFGTAYCMJ-FYNNSYDNSA-N 264.321 2.338 0 1 CEAF O=C(O)CCc1nc2cccnc2n1Cc1ccccc1 3958219 OPWSWTXHMKHIHP-UHFFFAOYSA-N 281.315 2.497 0 3 CEAF O=C1NC(c2ccccc2)=C([N+](=O)[O-])[C@H](c2cccnc2)N1 28571763 SNWVQXUYANDTHQ-ZDUSSCGKSA-N 296.286 2.081 0 1 CEAF C[C@@H](N)[P@](=O)(O)C[C@@H](CCCc1ccccc1)C(=O)O 29468551 KOPRSEADRLTRBR-WCQYABFASA-N 299.307 2.285 0 1 CEAF Cc1ccc(CCOCc2nc3ncccc3c(=O)[nH]2)cc1 58580899 WFPCMBWRLYARTF-UHFFFAOYSA-N 295.342 2.386 0 1 CEAF OC[C@H]1CC[C@@H](O)[C@H](N2CCC(c3ccccc3)CC2)C1 28239909 JFNQWJIRYFURGB-BMGDILEWSA-N 289.419 2.388 0 1 CEAF Cc1cccc(Cl)c1N1C(=O)CN(C)C1=S 27757433 KKQMIMGLLQIIJM-UHFFFAOYSA-N 254.742 2.212 0 1 CEAF O=C1N[C@@H](c2ccccc2)[C@@H](O)N1c1ccccc1 27710126 JZIBUCZDJLBVEM-UONOGXRCSA-N 254.289 2.276 0 1 CEAF C[C@@H]1C=C[C@@H]2C[C@](C)(O)CC[C@@H]2[C@@]1(C)C(=O)CCO 2356505700 LUIMBFWYYYLNKF-QUEVPRLRSA-N 266.381 2.317 0 1 CEAF C[C@H](O)CC[C@@H]1[C@@H]2C[C@@H]3[C@H](C[C@]21C)OC(=O)[C@@H]3C 2356539335 KOPULWGQPWTCEP-CRMAGSECSA-N 252.354 2.371 0 1 CEAF CCCc1cccc(N2C[C@H](CNC(C)=O)OC2=O)c1 40631939 PNTVNCAYWOERJY-AWEZNQCLSA-N 276.336 2.100 0 1 CEAF CC[C@@H]1N[C@@H](C(=O)OC)Cc2c1[nH]c1ccc(O)cc21 40465017 WEHKFLLRPHVXEH-WCQYABFASA-N 274.320 2.012 0 1 CEAF CC(C)=CCN1CCn2c(=O)[nH]c3cccc(c32)C1 49088429 XBKNVIFOTNORIZ-UHFFFAOYSA-N 257.337 2.111 0 1 CEAF COc1c2c(cc3c1OCO3)[C@]13C=CC=C[C@H]1N(CC3)C2 143206932 VCSWAZYWPQVDCB-RHSMWYFYSA-N 283.327 2.376 0 1 CEAF O=C1NN(c2cccc3cccnc23)C(=O)[C@@H]2CCCC[C@H]12 618011853 BTBNNWCNWFLHGY-QWHCGFSZSA-N 295.342 2.419 0 1 CEAF Cc1cc2cc(NC(=O)c3cccnc3N)cnc2[nH]1 618009749 HRFYCBYEXPJQGB-UHFFFAOYSA-N 267.292 2.101 0 1 CEAF CC1(C)OC(=O)C[C@@H]1c1nc2cc3cn[nH]c3cc2[nH]1 586912960 XXWCAZUFERKCQC-MRVPVSSYSA-N 270.292 2.248 0 1 CEAF C[C@@H](O)c1ncc(-c2nc3cnc(Cl)[nH]c-3n2)s1 587020930 DIKHSBQWQPMEAV-SCSAIBSYSA-N 281.728 2.135 0 1 CEAF Oc1nc(O)c2ccc(Cc3ccccc3F)nc2n1 587367994 FLTUZNHJOIHKKI-UHFFFAOYSA-N 271.251 2.166 0 1 CEAF Nc1ccnc2[nH]c(/C=C3\OC(=O)c4ccccc43)nc12 586908221 ZTYPJJTZZJGQBS-XFFZJAGNSA-N 278.271 2.209 0 1 CEAF CCOc1n[nH]c(-c2nc3c(Cl)ncnc3[nH]2)c1Cl 587065479 RKPZTDSRQRBIQX-UHFFFAOYSA-N 299.121 2.449 0 1 CEAF COC(=O)[C@H](F)c1[nH]c2c(C(=O)O)cccc2c1C 587638446 YGGIKNIZYJRQCA-SECBINFHSA-N 265.240 2.358 0 1 CEAF COc1cc2c3c(c1)O[C@@H](c1cc(C)cnc1N)[C@@H](C2)C3=O 587434510 WUPINNCPEXDMNQ-MEDUHNTESA-N 296.326 2.470 0 1 CEAF CCc1nc(C)c(-c2ccc3c(O)nc(O)nc3n2)s1 587564289 PJOXHIPRCIBCHO-UHFFFAOYSA-N 288.332 2.430 0 1 CEAF O=C(O)CCc1c(C(=O)O)[nH]c2ccc(F)cc12 1857646412 SAJSHWUIAQWICX-UHFFFAOYSA-N 251.213 2.022 0 1 CEAF CC1=C2C[C@H]3O[C@]3(C)CC[C@@H]3O[C@@]3(C)C[C@@H]2OC1=O 169499780 CWAJEURPJYKGRL-OBORUHMCSA-N 264.321 2.117 0 1 CEAF CCCN1CCC[C@@H]1c1nc2ccc(F)c(C(N)=O)c2[nH]1 1857588523 HKCOTQPRNURDQA-LLVKDONJSA-N 290.342 2.348 0 1 CEAF Cc1c(Cc2cccnc2)c[nH]c1C(=O)NC1CC1 1911571011 DUHOPPGNEYJZAS-UHFFFAOYSA-N 255.321 2.201 0 1 CEAF CCCCCCC1=NOC[C@@]1(C)C(=O)NC[C@H](O)CC 4213347 FXLOKRXKYUZAHR-IUODEOHRSA-N 284.400 2.236 0 1 CEAF CC(=O)NCCNc1ncnc2ccc(-c3ccoc3)cc12 4264738 BCUPOMZVGOVARX-UHFFFAOYSA-N 296.330 2.438 0 1 CEAF COc1cc2ccn(C)c3cc[n+](C)c(c1OC)c23 29477275 SXKQPRMMNSJKQI-UHFFFAOYSA-N 257.313 2.173 0 1 CEAF NC(=O)c1cccc2c(NCc3cccc(O)c3)ncnc12 114345224 VAEZBUIDWWPJBW-UHFFFAOYSA-N 294.314 2.046 0 1 CEAF COc1cc(O)c(Br)c2c1C(=O)O[C@H](C)C2 2356671409 YICQHMNUPQNDHP-RXMQYKEDSA-N 287.109 2.265 0 1 CEAF CC(=O)[C@@]1(O)CCC(C)(C)[C@]12CC=C(CO)CC2 2356750812 GBWWGMITFQSFTI-CABCVRRESA-N 252.354 2.216 0 1 CEAF C[C@@H]1ON=C(c2cccc3ccccc23)N(C)C1=O 61929442 RJJMNCWOQAHLMY-JTQLQIEISA-N 254.289 2.379 0 3 CEAF Nc1nc(NC2CCCCC2)nc2nc(-c3ccco3)nn12 34731367 KTRATDJORYAFKA-UHFFFAOYSA-N 299.338 2.106 0 1 CEAF CC(C)NC[C@@H](O)COc1cccc2sncc12 33857157 JCMBRWFSEQUKDN-SNVBAGLBSA-N 266.366 2.034 0 1 CEAF Cc1ccc(OC(=O)N2CCN3CCC2CC3)cc1 42966924 ARTYZBLKDXNPKZ-UHFFFAOYSA-N 260.337 2.274 0 1 CEAF CC(C)N1CCn2nc(-c3ccccc3)cc2C1=O 40979371 ZZXBIDBUUOWTGB-UHFFFAOYSA-N 255.321 2.414 0 1 CEAF CC(C)c1cc(CN2CCN(c3cccnc3)CC2)n(C)n1 97514475 MBXGYAFIZAIZKM-UHFFFAOYSA-N 299.422 2.261 0 1 CEAF CC(=O)c1c(O)cc(C)o/c1=N\c1ccccc1N 617977539 NKLGWEIOOWYRIT-PEZBUJJGSA-N 258.277 2.311 0 1 CEAF CC[C@@]1(c2ccn(C)n2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587431243 JDEXIRBCAUHDGN-SJKOYZFVSA-N 298.342 2.482 0 1 CEAF COc1cncc2[nH]c(-c3ccc(CO)cc3)nc12 586895635 QQMADBKVLLTPPN-UHFFFAOYSA-N 255.277 2.126 0 1 CEAF CC(C)Oc1ccc2nc(C3(O)CCOCC3)[nH]c2c1 586914204 WLNKWCAWOOYELZ-UHFFFAOYSA-N 276.336 2.348 0 1 CEAF NC(=O)c1cccc2nc([C@@H]3CCCC(=O)CC3)[nH]c12 586888950 ZENGVAOLPMXUBR-SECBINFHSA-N 271.320 2.279 0 1 CEAF C[C@@H](F)[C@@H](N)c1nc2c(F)cnc(Br)c2[nH]1 587122802 GUSXAOBAFZVBOK-NQXXGFSBSA-N 291.099 2.217 0 1 CEAF N[C@H](Cc1cscn1)c1nc2ccc(F)cc2[nH]1 587030069 ZPLLKPLUWUBGLM-SECBINFHSA-N 262.313 2.401 0 1 CEAF Fc1cccc2c1[C@]1(C=C[C@H]3CO[C@@H]1O3)N1CCC[C@H]1C2 963117986 ZYDZPYISPNFWME-CLROSIBMSA-N 287.334 2.353 0 1 CEAF COc1cccc2c1O[C@@H](C)C(=O)N1N=C(C)C[C@@H]21 1857636498 QWUKVPIYZQFALN-ONGXEEELSA-N 260.293 2.125 0 1 CEAF COC(=O)[C@H](C(C)C)n1sc2ccccc2c1=O 1772646314 XLEOZYKDPKLJFV-NSHDSACASA-N 265.334 2.433 0 1 CEAF O=C(N[C@H]1CN2CCC1CC2)c1cc2cc(F)ccc2o1 167745861 XCKPNTXTYYKJHO-ZDUSSCGKSA-N 288.322 2.396 0 1 CEAF O=C(O)c1cc2cnccc2n(CCc2ccccc2)c1=O 1857552244 TXKSMGXWGKQNMV-UHFFFAOYSA-N 294.310 2.337 0 1 CEAF Cc1cc2nccn2c2sc(C(=O)NC3CC3)c(N)c12 1857608357 AYILEFPCZHBWSV-UHFFFAOYSA-N 286.360 2.332 0 1 CEAF O=C(Nc1ccccc1)N(Cc1ccccn1)n1cnnc1 1857751234 PKQZGOYDCVERHC-UHFFFAOYSA-N 294.318 2.043 0 1 CEAF COc1ccc(-c2nc3c4ccccc4nc(=O)n3[nH]2)cc1 104367059 ZSIVMRNYAFWZIQ-UHFFFAOYSA-N 292.298 2.246 0 3 CEAF COc1cc2c(cc1OC)[S@](C)(=O)=NC(NC(C)C)=N2 101750435 WVRCDMNJCGQJTL-FQEVSTJZSA-N 297.380 2.160 0 1 CEAF COc1c(C=O)c(O)cc2c1[C@@H](OC)OC(C)=C2 2356821255 FYRDOABFQVIZPX-ZDUSSCGKSA-N 250.250 2.249 0 1 CEAF COc1cccc(-c2cn([C@H]3CN4CCC3CC4)nn2)c1 220735990 ICKPJMDBIACNSE-INIZCTEOSA-N 284.363 2.220 0 1 CEAF COc1ccc2[nH]cc(CCN3CCCC3=O)c2c1 87722592 MEZYFVJATJMAJE-UHFFFAOYSA-N 258.321 2.341 0 1 CEAF COc1ccc(C(=O)c2noc3c(C)noc23)cc1 299866077 VEHZJXRHRFJRQK-UHFFFAOYSA-N 258.233 2.364 0 1 CEAF N=C(N)NC(=O)c1ccc2c(c1)[C@@H](F)c1ccccc1-2 299836643 HIMQHSJSUOKTHN-ZDUSSCGKSA-N 269.279 2.349 0 1 CEAF COc1cc2c3c(c1)O[C@](C)(/C=C/N(C)C)[C@@H](C2)C3=O 587431011 XRMWZXUGRKAWPW-RJXMRYTHSA-N 273.332 2.277 0 1 CEAF COC(=O)C[C@H](C)Cc1nc2ccnc(Cl)c2[nH]1 587783296 MSQBSYYFMKKMSK-SSDOTTSWSA-N 267.716 2.353 0 1 CEAF Cc1nc(C)c(Cc2nc3c(O)nc(S)nc3[nH]2)s1 587010851 DWJNQMRSGHJVHX-UHFFFAOYSA-N 293.377 2.011 0 1 CEAF Cc1ccnc2nc(-c3ccc(NC(N)=O)cc3)[nH]c12 587244061 WHFQXOKPXKGHBE-UHFFFAOYSA-N 267.292 2.424 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1n[nH]cc1C)O2 587397071 RQAFNKHWUPOEGM-GFCCVEGCSA-N 257.293 2.315 0 1 CEAF CN(C)S(=O)(=O)c1ccc(-c2nc3ccccc3[nH]2)o1 586930695 FTBUKWMNMCGJFX-UHFFFAOYSA-N 291.332 2.073 0 1 CEAF N[C@@H](CC(=O)Nc1ccc(Cl)c(Cl)c1)N=O 957590565 AVUFBORSQGDFQF-MRVPVSSYSA-N 262.096 2.373 0 1 CEAF Cc1cc2c(cc1O)[C@@]1(CCC[C@@H]1C)N[C@H](C(=O)O)C2 963556206 VVGTVJCMLPZVFA-NKFCBESUSA-N 275.348 2.315 0 1 CEAF Cc1ccc([C@@]2([C@H](C)O)NCCc3ccc(O)cc32)cc1 963353789 SXQLODMGOFYYTD-SCLBCKFNSA-N 283.371 2.471 0 1 CEAF CN1C[C@@](C)(O)C=C2c3cccc4[nH]cc(c34)C[C@@H]21 14697118 BGVUWLLRNRBDAY-HOCLYGCPSA-N 254.333 2.172 0 1 CEAF endogenous,in-man CC(=O)Oc1ccc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3O2)cc1 169690176 GIUGFKJIETXMFY-TXEJJXNPSA-N 299.282 2.496 0 1 CEAF CC(C)[C@H](CO)NCc1nc([C@@H]2CCCOC2)ccc1F 204405999 YZDGPYMMKRAGHP-WBMJQRKESA-N 296.386 2.221 0 1 CEAF C[C@]12C=C[C@H]3C[C@](C)(O)CC[C@@H]3[C@@]1(C)[C@@H](O)CCO2 1857636652 KEVWIEQXQUBAOZ-CMXYNOPPSA-N 266.381 2.270 0 1 CEAF CN1[C@@H](Cc2ccccc2)[C@@H](O)C[C@H]1CCCCC(=O)O 1857753709 BZVWIWXADKMNCO-PMPSAXMXSA-N 291.391 2.308 0 1 CEAF CCOC(=O)c1cccc2c3c([nH]c12)[C@H](C(N)=O)CCC3 178930 YVLICRHZPQVSSK-LLVKDONJSA-N 286.331 2.250 0 1 CEAF CN1C[C@H]2CN(Cc3ccc(F)cc3)CCN2C(C)(C)C1 2356449079 ZVAQHYWVVSQAJL-INIZCTEOSA-N 291.414 2.036 0 1 CEAF O=C(c1ccc2c(c1)OCO2)c1ccc2n1CC[C@@H]2C(=O)O 25993732 OEMSNFHHODWHRI-JTQLQIEISA-N 299.282 2.020 0 1 CEAF CC1=C2CC[C@H](C)[C@@H]3CCC(=O)O[C@@]3(C)[C@H]2OC1=O 2356477115 XAQSXFAVDKSCKX-ZUVQAIGSSA-N 264.321 2.370 0 1 CEAF C/C=C/C=C/C(=O)OCCCCc1c[nH]c(=S)[nH]c1=O 28016336 HFYOBXRDPDREDT-CRBCFSCISA-N 294.376 2.431 0 1 CEAF CCCCNc1nc2nonc2nc1NCCCC 34523779 ATWHBOVTKIKLSL-UHFFFAOYSA-N 264.333 2.437 0 1 CEAF COc1cc(O)cc2c1-c1c(O)cccc1C[C@@H]2O 211213868 WNJGXGRMQMBYKU-LBPRGKRZSA-N 258.273 2.363 0 1 CEAF O=C1NCCC[C@]1(c1ccccc1)N1CCCCC1 71315978 YCKNLLPKOYSTDK-MRXNPFEDSA-N 258.365 2.278 0 1 CEAF CN1CCC=C([C@@H]2SCC(=O)N2c2ccccc2)C1 45286477 BSRXRTYLTBWZAC-HNNXBMFYSA-N 274.389 2.354 0 1 CEAF CC(C)n1c(=O)[nH]c2ncc(-c3ccc(O)cc3)nc21 82154976 YLSGPZCOKJCDKJ-UHFFFAOYSA-N 270.292 2.073 0 1 CEAF C[C@H](c1cc2c3c(c1)CCN3C(=O)CC2)n1ccnc1 95552442 SKGAUOWBHQMZOB-LLVKDONJSA-N 267.332 2.328 0 1 CEAF C[C@@H]1CC[C@@]2(O)N3CCC[C@@H]4C(=O)C[C@H]1[C@@]42CCC3 238743036 GHPFLVINFUQOIT-DFMBRWPFSA-N 263.381 2.186 0 1 CEAF O=C(O)Cc1cc(CC(=O)O)cc(-c2ccco2)c1 653837660 LRPMOFXMLTVIKA-UHFFFAOYSA-N 260.245 2.201 0 1 CEAF Oc1nc(O)c2cc(CCOCc3ccccc3)cnc2n1 587559577 LAHFXPRXVZEPRW-UHFFFAOYSA-N 297.314 2.195 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@H]1CCCCN1)O2 587400806 OWBVTXYUDGBROA-GDBMZVCRSA-N 274.364 2.443 0 1 CEAF C[C@H]1C(=O)CC[C@H]1Cc1nc2cccc(C(=O)O)c2[nH]1 587964119 YUBNKBBWFLUDBF-BDAKNGLRSA-N 272.304 2.419 0 1 CEAF COc1cccc2nc(-c3nc(Cl)cnc3N)[nH]c12 587087351 PCPRDBJIBGAIMX-UHFFFAOYSA-N 275.699 2.264 0 1 CEAF N=c1[nH]c2nc(/C=C\c3ccc(N)cc3)nc-2c(Cl)[nH]1 587251771 NRCSFDNMFZWYDU-UTCJRWHESA-N 286.726 2.123 0 1 CEAF N=c1[nH]cc2nc(CSCc3ccsc3)nc-2[nH]1 587025110 GVAWYLPQHCOLEA-UHFFFAOYSA-N 277.378 2.212 0 1 CEAF CCc1cccc(C(=O)N[C@@H]2CN3CCC2CC3)c1C 13832752 ANTWIQMNTYUANE-MRXNPFEDSA-N 272.392 2.381 0 1 CEAF COc1cccc(-c2nccc(NC3CCNCC3)n2)c1 4267683 CMHBVMINNHJKAR-UHFFFAOYSA-N 284.363 2.316 0 1 CEAF N=C(NC(=N)NC1CCCC1)Nc1ccc(F)c(F)c1 1911584847 SHFLQIOMLXIULE-UHFFFAOYSA-N 281.310 2.368 0 1 CEAF CCCCOC(=O)C[S@](=O)c1nc2cccnc2s1 8468902 BUXNKFNNJJTLOS-LJQANCHMSA-N 298.389 2.142 0 1 CEAF O=C(COC(=O)c1ccc[nH]c1=O)c1ccc(Cl)s1 8579871 JNUPPPRPLARWNY-UHFFFAOYSA-N 297.719 2.130 0 3 CEAF Nc1nc(N)c2cc(NCc3cccc(O)c3)ccc2n1 27998010 JXDUSHGVRASCCG-UHFFFAOYSA-N 281.319 2.112 0 1 CEAF CC(C)[C@@H](N)[P@](=O)(O)C(=O)NCc1ccccc1 28702417 MMSJWIKVGJUYHI-NSHDSACASA-N 270.269 2.107 0 1 CEAF C/C=C(\NC(=O)[C@H]1[C@H](C=C(C)C)C1(C)C)C(=O)O 26026073 VYBILTRRTIVQON-JAPXBJLTSA-N 251.326 2.329 0 1 CEAF C[C@@H]1CC[C@@H]2[C@](C)(C=C[C@]3(O)CO[C@@](C)(O)C(=O)[C@]23C)C1 2356419370 POOMIGIYINVQEN-HZMAYWFUSA-N 294.391 2.044 0 1 CEAF O=c1[nH]c(-c2ccc(F)cc2)nc2c(O)cccc12 113241551 RNMBZYKZMPEIAZ-UHFFFAOYSA-N 256.236 2.435 0 1 CEAF CCC1=C2[C@H](CC(C)(C)[C@H]2O)[C@](C)(O)CC[C@@H]1CO 2356721402 DBEFMCCAWQYJLP-IFXMJZAHSA-N 268.397 2.253 0 1 CEAF Cc1ccc(-c2cn(CCCO)c3ncnc(N)c23)cc1 40405997 USWQTQGAOQGPHR-UHFFFAOYSA-N 282.347 2.371 0 1 CEAF CC(=O)N[C@@H](Cc1ccc(O)c(CC=C(C)C)c1)C(=O)O 146367104 LJFWHSLCSLLNMJ-AWEZNQCLSA-N 291.347 2.033 0 1 CEAF C[C@@H](c1cc2c3c(c1)CCN3C(=O)CC2)n1ccnc1 95552441 SKGAUOWBHQMZOB-NSHDSACASA-N 267.332 2.328 0 1 CEAF O=c1c(-c2ccc(O)cc2)c(O)oc2cc(O)cc(O)c12 95099478 XWHJDPLZZUQKSB-UHFFFAOYSA-N 286.239 2.282 0 1 CEAF biogenic,in-vitro COc1c(F)ccc(F)c1-c1nc2ncc[nH]c-2n1 587133313 SMPMYCIUHYHLGQ-UHFFFAOYSA-N 262.219 2.258 0 1 CEAF Nc1ncc(Cl)nc1-c1nc2ccc(Cl)nc2[nH]1 587086412 JDMYQQKOEPVIDY-UHFFFAOYSA-N 281.106 2.304 0 1 CEAF C[C@@H](O)Cc1nc2ccc(F)c(Br)c2[nH]1 586894112 ZZCIKZSCAFZKLM-RXMQYKEDSA-N 273.105 2.388 0 1 CEAF Cc1cc(O)cc2cc3c(c(O)c12)C(=O)C[C@H](O)C3 13311698 AVKVKSCGQRKETC-LLVKDONJSA-N 258.273 2.049 0 1 CEAF COc1cc2ccc(=O)oc2cc1OCC[C@H](C)CO 14488203 UNXSIBQHMFMIHC-JTQLQIEISA-N 278.304 2.199 0 1 CEAF O=C1c2ccccc2[C@@]2(c3ccccc3)N1CC[S@@]2=O 6582308 SUSRXUJHVADUOT-OXJNMPFZSA-N 283.352 2.106 0 1 CEAF Cc1ccc2c(c1)[C@H]1c3ccccc3[C@H]2[C@H]2C(=O)NC(=O)[C@H]12 101557201 PRCBEQALNLIXSO-QBPKDAKJSA-N 289.334 2.475 0 1 CEAF Nc1nc(-c2ccco2)c2cnn(Cc3cccnc3)c2n1 29047235 HJARLDOLFAIFOG-UHFFFAOYSA-N 292.302 2.112 0 1 CEAF Cn1cc(CNC[C@@H]2Cn3ccnc3CO2)c2ccccc21 2356703728 QVDCFEMNQVVMNZ-CQSZACIVSA-N 296.374 2.063 0 1 CEAF O=C1NCCC[C@@]1(c1ccccc1)N1CCCCC1 71315979 YCKNLLPKOYSTDK-INIZCTEOSA-N 258.365 2.278 0 1 CEAF O=C(N[C@H]1CN2CCC1CC2)c1ccc2ncccc2c1 33976729 NXZABBDOBVXZPT-INIZCTEOSA-N 281.359 2.059 0 1 CEAF Cc1ccc(-c2nc(C(=O)N[C@@H](CO)C(C)C)co2)cc1 82069987 JXGMCISCQNMZPV-ZDUSSCGKSA-N 288.347 2.397 0 1 CEAF Nc1ncc(CNc2cccc3ccccc23)c(N)n1 49089092 YKFNVUKRKLDESS-UHFFFAOYSA-N 265.320 2.406 0 1 CEAF NCCOC(=O)c1csc(Nc2ccccc2)n1 82086359 CESDHZKCCRRYLV-UHFFFAOYSA-N 263.322 2.002 0 1 CEAF Cc1ccc(-c2cc3[nH]c(=S)nc(O)n3n2)cc1 96928236 FWFNIWDKJJOJPY-UHFFFAOYSA-N 258.306 2.468 0 1 CEAF CCN1C(=O)CC[C@H]1C(=O)NCc1cccc(Cl)c1F 95565610 MZOGOEBWSGJBQB-NSHDSACASA-N 298.745 2.106 0 1 CEAF O[C@H](c1nc2ccc(F)cc2[nH]1)C1CCOCC1 586913833 QFQZLEUELFHCHO-LBPRGKRZSA-N 250.273 2.162 0 1 CEAF O=S(=O)(Cc1nc2cc(Cl)ncc2[nH]1)C1CCCC1 586924731 UMMSTMUGVRSQOO-UHFFFAOYSA-N 299.783 2.469 0 1 CEAF COc1ccc(Cc2cnc3nc(O)nc(O)c3c2)cc1 587560498 CNAUVQAMPFMIJR-UHFFFAOYSA-N 283.287 2.035 0 1 CEAF COC(=O)[C@@H]1C[C@H]1c1ccc(-c2nc3cnncc3[nH]2)cc1 587785065 KRAZRTFISMEJOK-NWDGAFQWSA-N 294.314 2.296 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](C1CCOCC1)O2 587415319 ZXHPEGGMIQKRQH-CQSZACIVSA-N 261.321 2.338 0 1 CEAF C[C@H](O)c1ncc(-c2nc3cccc(O)c3[nH]2)s1 587020934 DIXVEBFDTVKCNM-LURJTMIESA-N 261.306 2.445 0 1 CEAF O=c1[nH]c2cccnc2n1-c1ccc2c(c1)CCC2 169316575 WXQIVINAWVMKBA-UHFFFAOYSA-N 251.289 2.203 0 1 CEAF Cc1cc2c(cc1F)[C@]([C@@H](C)N)(C(F)(F)F)NCC2 962085861 AVRKMOSPNNKWBV-PRHODGIISA-N 276.277 2.385 0 1 CEAF Nc1n[nH]c2nc3ccc(C(F)(F)F)cc3nc12 5543959 CBFUQPWHDSKCMB-UHFFFAOYSA-N 253.187 2.107 0 1 CEAF Oc1ncc([C@H]2C[C@@H]3CC[C@H]2N3)cc1Br 13491722 XGKXXPRSBVYMNU-QXFUBDJGSA-N 269.142 2.158 0 1 CEAF Cc1ccsc1N1C[C@@]2(CN3CCC2CC3)OC1=O 13642525 SEWNQMLIHKLLSM-CQSZACIVSA-N 278.377 2.478 0 1 CEAF CCCN1C(=O)N2CCCCN=C2c2ncn(CCC)c21 13765626 MJMHIAXKVKFJNP-UHFFFAOYSA-N 289.383 2.486 0 1 CEAF CC1=COC=C[C@@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@@H]12 14710512 SZJXRAIUCVONEM-CQDKDKBSSA-N 262.305 2.412 0 1 CEAF CO[C@H]1c2c(c3c(C)cccc3oc2=O)O[C@@H]1C(C)(C)O 169646479 GWNJFANBBUWSMW-KBPBESRZSA-N 290.315 2.321 0 1 CEAF COc1ccc(Nc2cncc(N3C[C@@H]4C[C@H](C3)N4)c2)cc1 1857759506 PEYVELBXXMIVMU-GASCZTMLSA-N 296.374 2.384 0 1 CEAF O=C1c2ccncc2[C@@]2(c3ccccc3)SCCN12 6582038 PWKNVIVJHOJCKX-OAHLLOKOSA-N 268.341 2.485 0 1 CEAF COc1cc2ncnc(Nc3ccccc3N)c2cn1 29132972 ILRRHJDAHXPCDT-UHFFFAOYSA-N 267.292 2.359 0 1 CEAF C[C@H](CC(N)=S)N1N=C(c2ccccc2)CCC1=O 28014328 USTUBQGAWWQOJF-SNVBAGLBSA-N 275.377 2.078 0 1 CEAF COc1cccc(Cn2c(=O)oc3ccc(O)cc32)c1 64549544 IEPREYQBPQGZJF-UHFFFAOYSA-N 271.272 2.357 0 1 CEAF C[C@H](Cc1ccccc1)NC[C@H](O)c1cc(O)cc(O)c1 28652167 GGCAKMLDJKMBIK-PXAZEXFGSA-N 287.359 2.352 0 1 CEAF CCSc1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1 26573818 HKRZXUHFYZGZDW-LBPRGKRZSA-N 294.376 2.260 0 1 CEAF CC(=CCC[C@](C)(O)[C@@H]1CC[C@@](C)(O)[C@H]1C)C(=O)O 2356478985 ZPWDBKOJTSRRKI-MXYBEHONSA-N 270.369 2.346 0 1 CEAF Cc1nc(-c2ccco2)cc([C@@H]2CN3CC[C@H]2C[C@@H]3CN)n1 2356856097 RXASXGSNSCVYOK-BFHYXJOUSA-N 298.390 2.182 0 1 CEAF CCOC(=O)[C@H]1C[C@]12C(=O)Nc1c(C)cc(Cl)cc12 34817189 GFIXMFWVRDQEPC-QMTHXVAHSA-N 279.723 2.421 0 1 CEAF Oc1ccc(-c2cn(Cc3cccc(O)c3)nn2)cc1 73139291 NBKJALZVHXLLQQ-UHFFFAOYSA-N 267.288 2.405 0 1 CEAF CC(C)(C)CC(=O)N1C[C@@H]2CN(c3ccccn3)C[C@@H]2C1 96283287 WOJIXIGVBVWYMV-OKILXGFUSA-N 287.407 2.412 0 1 CEAF CC(C)(O)[C@@H]1CC[C@@]2(C)[C@H](O)CC[C@](C)(O)[C@@H]2C1 238772731 ODDNJYHUVXKJBI-FWZIUSJTSA-N 256.386 2.086 0 1 CEAF CO[C@H]1CC[C@H]2[C@@H]1OCCN2CCOCc1ccccc1 299841904 BIRCTPOYJKSWCM-ULQDDVLXSA-N 291.391 2.081 0 1 CEAF CCC[C@@]1(C(=O)O)CC(=O)c2cc(C)cc(N)c2O1 587407894 LQVXGCCVIKIBRG-AWEZNQCLSA-N 263.293 2.166 0 1 CEAF COC(=O)Cc1ccccc1-c1nc2cccnc2[nH]1 587783443 RGJRQCXEVFAFRC-UHFFFAOYSA-N 267.288 2.340 0 1 CEAF Fc1ccc2c(c1)-c1cc(n(CCN3CCOCC3)n1)O2 587875700 KYRDKAHOSOLPSQ-UHFFFAOYSA-N 289.310 2.127 0 1 CEAF CCOCCOCc1nc2c(Cl)ccnc2[nH]1 587778564 MSNZKGSJWFITMH-UHFFFAOYSA-N 255.705 2.164 0 1 CEAF N=C(N)c1ccc2nc(C(F)(F)C(F)F)[nH]c2c1 587089489 SDMHEWPSAVVGDD-UHFFFAOYSA-N 260.194 2.204 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]31 587561686 JWPYAOMISLZUQY-DWAQLAQLSA-N 255.277 2.047 0 1 CEAF O=C1c2ccccc2C[C@@]12NCCc1nc3ccccn3c12 962986547 IPCFRUANMWWBFT-SFHVURJKSA-N 289.338 2.114 0 1 CEAF CC1=CC[C@@H](C(C)(C)OC(=O)CN2CCOCC2)CC1 1857750377 KFCSIFDMZSNCGK-CQSZACIVSA-N 281.396 2.387 0 1 CEAF CC1=C[C@@H](C)[C@H](COC(=O)CN2CCOCC2)[C@H](C)C1 19789224 HMLFTWYOAWGKNR-KFWWJZLASA-N 281.396 2.100 0 1 CEAF COC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@@H]1c1cccc(F)c1)N2 169350638 CKYDEMLAGYDNBA-CRWXNKLISA-N 263.312 2.223 0 1 CEAF C[C@H](O)[C@H](C)Nc1nc(-c2ccncc2)nc2cnccc12 1857599055 DIENBOUAPGFURA-QWRGUYRKSA-N 295.346 2.268 0 1 CEAF O=C1N[C@H](Cc2ccccc2)C(=O)[C@H]1c1ccccc1 16887750 HLSZDDHQWVYLFZ-HUUCEWRRSA-N 265.312 2.080 0 1 CEAF O=C(NC1CCCC1)[C@H]1CCC(=O)N1C1CCCCC1 219800 QSWQHWWUXOVMRI-CQSZACIVSA-N 278.396 2.369 0 3 CEAF CCOC(=O)c1ccc2c(c1)SCc1nnc(S)n1-2 6709944 QVAAOYLVPZWZEK-UHFFFAOYSA-N 293.373 2.338 0 1 CEAF Cc1ccc2c(c1)-c1c(cnn1CC(=O)N1CCCC1)CO2 6805869 SGBHJDSCDMIFCB-UHFFFAOYSA-N 297.358 2.373 0 1 CEAF O=C([C@H]1C[C@H]1c1ccccc1)N1CCN(C2CCC2)CC1 113831637 GZEMSLIEGKLMPR-IRXDYDNUSA-N 284.403 2.487 0 1 CEAF COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCCSC)[C@H]1C 53598300 DFMUNRRJZBYGHI-GZMMTYOYSA-N 299.392 2.066 0 1 CEAF CCCCc1nc(Cl)c(C2=NO[C@@H](CC(=O)OC)C2)[nH]1 27197185 LSLVBSHHOXOTRM-MRVPVSSYSA-N 299.758 2.462 0 1 CEAF CC(=CCC[C@](C)(O)[C@@H]1CC[C@](C)(O)[C@@H]1C)C(=O)O 2356478987 ZPWDBKOJTSRRKI-UXOAXIEHSA-N 270.369 2.346 0 1 CEAF CC(C)[C@]1(C(=O)O)OC(=O)C(=Cc2ccccc2)O1 2356645529 UDHDTCIFHXXHPE-CQSZACIVSA-N 262.261 2.038 0 1 CEAF CC(C)NC(=O)N1OC[C@H]2COc3ccccc3[C@@H]21 62225439 QCOXDBDSLDYUJU-ZWNOBZJWSA-N 262.309 2.102 0 1 CEAF COC(=O)c1occ2c1[C@](C)(O)[C@@H]1CC(C)(C)C[C@@H]1[C@@H]2O 2356862173 UXOPHFJZYRQDMC-LEWYWZCHSA-N 294.347 2.373 0 1 CEAF CCCCN1C[C@H](c2ccccc2)[C@H](CC(=O)NC)C1=O 72129987 AOTDNDCDYPKCEL-LSDHHAIUSA-N 288.391 2.165 0 1 CEAF CCc1nnc2n1N=C1c3ccccc3C[C@@H]1S2 72118222 XDBKPTOOJLUTRK-JTQLQIEISA-N 256.334 2.123 0 1 CEAF CC1(C)CCC[C@]2(C)C3=C(COC3=O)C[C@@H](O)[C@H]12 85846338 XALDNNVLFMXXGO-IXPVHAAZSA-N 250.338 2.437 0 1 CEAF CC(C)(O)[C@H]1CC[C@]2(C)C[C@@H](O)C[C@](C)(O)[C@H]2C1 85757570 QRVJFHKYVKNIIK-OEMOEHNSSA-N 256.386 2.086 0 1 CEAF CC1=C[C@H]2OC[C@]3(O)C[C@H](O)C[C@]3(C)[C@@]2(C)CC1 40872522 QRDSKOBGOKEIEV-UXXRCYHCSA-N 252.354 2.024 0 1 CEAF O=C(NC1CCCCC1)NS(=O)(=O)C1=CCCCC1 96273956 RTDQBHAXFQBUQZ-UHFFFAOYSA-N 286.397 2.406 0 1 CEAF CN(C)c1ccc(C2=[N+]([O-])c3cc(N)ccc3C2=O)cc1 299826773 SPSHXGHZYIHPLP-UHFFFAOYSA-N 281.315 2.162 0 1 CEAF O=C(O)c1cc(F)cc2nc(CCOCC3CC3)[nH]c12 587783715 ZLIZFMJIIMJBSC-UHFFFAOYSA-N 278.283 2.369 0 1 CEAF c1ccc(C[C@H]2N[C@H](c3nc4ncc[nH]c-4n3)CS2)cc1 587041705 OVKYBBULLJLPCP-RYUDHWBXSA-N 297.387 2.251 0 1 CEAF COC(=O)[C@@]1(C(C)C)CC(=O)c2cc(C)cc(N)c2O1 587401784 YKIMBQXRPZHBRC-HNNXBMFYSA-N 277.320 2.110 0 1 CEAF COc1cc2c3c(c1)O[C@@]1(CCCN4CCC[C@H]41)[C@@H](C2)C3=O 587436880 BWGHYEINSIYGPX-YEWWUXTCSA-N 299.370 2.440 0 1 CEAF COc1cc2c3c(c1)O[C@@]1(CC[C@H]4CC[C@H]1N4)[C@@H](C2)C3=O 587441311 SDAUHXQIBDMKKL-LYZFBDBPSA-N 285.343 2.096 0 1 CEAF CCc1ccc2nc(/C=C\S(C)(=O)=O)[nH]c2c1 586924607 CYIOTVGCYDUFBC-SREVYHEPSA-N 250.323 2.141 0 1 CEAF COc1ccc(-c2nnn(Cc3ccccc3)n2)cc1 5016788 LCTHWPDKZFAEED-UHFFFAOYSA-N 266.304 2.397 0 3 CEAF COc1ccc(C2=NNC(=O)[C@H]3CCCC[C@H]23)cc1OC 13474127 QKTDYBBFKUXEOZ-RYUDHWBXSA-N 288.347 2.344 0 1 CEAF COc1cc(=O)n(C)c2c(OCC(=O)C(C)C)cccc12 15217319 KQBPHAMPXSFIPO-UHFFFAOYSA-N 289.331 2.151 0 1 CEAF NC(=O)/C=C/c1c[nH]c2ncnc(Oc3ccccc3)c12 208118698 PCGJEVAVUOYIQB-VOTSOKGWSA-N 280.287 2.249 0 1 CEAF CCN(CC)CCOC(=O)[C@H](CO)c1ccc(Cl)cc1 29412321 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CN1C(=O)CC[C@@H](Cc2ccc(Cl)cc2)C1=O 28009751 LPQSKABMRGFSSZ-JTQLQIEISA-N 251.713 2.278 0 1 CEAF COc1ccc(-c2nc3nc(C)c4c(n3n2)N(C)CC4)cc1 28006764 WIFTXIGZULWQRR-UHFFFAOYSA-N 295.346 2.101 0 1 CEAF COc1cc(C[C@](C)(O)c2ccc(F)cc2)nc(OC)n1 28655578 FJDMVNLTVTVLRY-HNNXBMFYSA-N 292.310 2.083 0 1 CEAF Cc1cccc(C2=Nc3c(N)ncnc3NCC2)c1 29049744 KZTOUMBNPVCTLR-UHFFFAOYSA-N 253.309 2.304 0 1 CEAF COc1ccc2[nH]c3c(c2c1)[C@H](C)CN[C@H]3C(=O)O 28948135 IGCZCYUOHYYYTG-FUXBKTLASA-N 260.293 2.009 0 1 CEAF COC[C@]1(O)[C@@]2(CCC[C@H]2O)[C@H]2CC[C@@]1(C)C2(C)C 2356745804 YMEIAOWQTAQOFT-PTNZTPPNSA-N 268.397 2.351 0 1 CEAF COc1cc(O)c2c(c1)CCC[C@@H](O)C[C@@H](C)OC2=O 2356848378 PEGGHAQICITZMB-MWLCHTKSSA-N 280.320 2.033 0 1 CEAF CCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccccc1 72105116 JDRIHEKAYOKQLH-QGZVFWFLSA-N 284.383 2.225 0 1 CEAF Cc1ccccc1OCCCCCn1ccc(=O)[nH]c1=O 96906988 PFJJDFUNYGWPSF-UHFFFAOYSA-N 288.347 2.094 0 1 CEAF N=c1[nH]ccc2nc(C[C@H](N)c3ccccc3Cl)[nH]c12 587059751 VBCPOTPCAZATNA-JTQLQIEISA-N 287.754 2.266 0 1 CEAF CC(C)[C@H]1Cc2cc3c(O)nc(O)nc3nc2C[C@@H]1C 587561947 MSFCYWLCGGZFSU-WCBMZHEXSA-N 273.336 2.443 0 1 CEAF O=C1c2ccc(O)cc2O[C@H](c2ccccc2)[C@H]1O 13321984 LVCUVLHYCYWHDY-LSDHHAIUSA-N 256.257 2.070 0 1 CEAF O=[S@](Cc1ccccn1)c1nc2cscc2[nH]1 13448556 ZABNNXWYFUFSHX-KRWDZBQOSA-N 263.347 2.327 0 1 CEAF COc1cc2c(cc1OC)[C@@]13C[C@@H](O)C=CC1=CCN3CC2 15203658 JEBFJSHKHYDVNP-KBXCAEBGSA-N 299.370 2.018 0 1 CEAF biogenic,in-vitro Cc1nnc2sc([C@H](O)c3cccnc3)c(N)c2c1C 1857611956 JJFNUJCPRRSOPB-GFCCVEGCSA-N 286.360 2.367 0 1 CEAF CC(=O)N(C/C=C/P(=O)(O)O)O[C@H](C)c1ccccc1 1857538291 JZGJDPFYWHUIAR-CDCCAWJDSA-N 299.263 2.219 0 1 CEAF O=C(O)c1ccc(N2NC(c3ccccc3)=C[C@H]2O)cc1 214929 IRFKBNZZJNPYCJ-OAHLLOKOSA-N 282.299 2.069 0 1 CEAF CC1(C)O[C@](C)(c2ccc(C(=O)O)cc2O)CC[C@H]1O 2356444172 NJYYNDIOQUHINB-DOMZBBRYSA-N 280.320 2.256 0 1 CEAF Cn1c2c(c3ccccc31)CC[C@@H](CN1CCOCC1)C2=O 59283651 GZDQSISWPSTLEJ-ZDUSSCGKSA-N 298.386 2.256 0 1 CEAF C=CC=C[C@@H]1OC[C@@H](CCC(=O)OCCCC)[C@@H]1O 2356868165 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LWNFGWGPIPLUQG-NSHDSACASA-N 292.335 2.438 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCN[C@@H](C)C1)O2 587398061 AHPBSCWLJJZODD-BONVTDFDSA-N 260.337 2.053 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)-c1ccc(F)cc1C3 587369467 IQXJUXVSVLHOCF-UHFFFAOYSA-N 269.235 2.146 0 1 CEAF COc1cc2c3c(c1)O[C@@H](c1cncc(O)c1)[C@@H](C2)C3=O 587436368 OUTLWNSAYOZQSM-LRDDRELGSA-N 283.283 2.285 0 1 CEAF O=C(CCCCCc1cccc(CO)c1)N1CCOC1=O 1857761567 PPANPAMWSWJEFE-UHFFFAOYSA-N 291.347 2.261 0 1 CEAF Cc1ccccc1-n1c(O)nnc1-c1ccc(O)cc1O 1772634346 RAGKMXWCNIMDLK-UHFFFAOYSA-N 283.287 2.360 0 1 CEAF Cc1ccnc([C@@]23SCCN2C(=O)c2cccnc23)c1 5931466 XOXKGEWGZCGPAB-HNNXBMFYSA-N 283.356 2.189 0 1 CEAF Cc1[nH]n(-c2ccccc2)c(=O)c1/C=C1/C=CC=N1 13124938 MAMHAVLVAXRDGT-BENRWUELSA-N 251.289 2.456 0 3 CEAF O=C(O)[C@@H]1Cc2cccc3cccc(c23)C[C@H]1C(=O)O 13532655 JMFDCZKBZIVBQT-CHWSQXEVSA-N 270.284 2.340 0 1 CEAF COC[C@]12Cc3ccc(O)cc3[C@](C)(CC[C@@H]1N)C2 13755899 OIWCGKHLZPNFSY-ARFHVFGLSA-N 261.365 2.350 0 1 CEAF CCOC(=O)COc1c2occc2cc2ccc(=O)oc12 1607900 KJDUWVMPAAJEDC-UHFFFAOYSA-N 288.255 2.481 0 1 CEAF CN1[C@H]2CC[C@H]1CC(N1C(=O)Cc3ccccc31)C2 101376167 STKNDKXDHHJNSE-STQMWFEESA-N 256.349 2.201 0 1 CEAF Cc1cn(CCCNC(=O)c2ccc(Cl)nc2)cn1 25989835 CEFWWCSDRQBBPU-UHFFFAOYSA-N 278.743 2.060 0 1 CEAF C[C@@H]1C(=O)O[C@H]2C[C@@]3(C)CCC[C@@H](C)C3=C[C@]21O 2356399091 MMKISCPENFIVKI-JZMHCQFRSA-N 250.338 2.435 0 1 CEAF CC1=C[C@H]2Cc3nc(O)ccc3[C@](N)(C1)/C2=C/CF 100798117 AZAOSNMYUNDFCA-FSKXRIKSSA-N 260.312 2.359 0 1 CEAF CCCC[C@@H](O)[P@](=O)(O)[C@@H](N)Cc1ccccc1 28702340 VLKVKENEQJMEBG-OLZOCXBDSA-N 271.297 2.293 0 1 CEAF CC[C@H]1CN2CC[C@@]34c5ccccc5N[C@@H]3[C@H](CO)[C@@H]1C[C@@H]24 148162074 FAQGZHFLASTWAV-AVLKWXFZSA-N 298.430 2.461 0 1 CEAF O=c1nc(-c2ccco2)[nH]c2cn(-c3ccccc3)nc12 653767616 HSPPHPQXZDNTDE-UHFFFAOYSA-N 278.271 2.369 0 1 CEAF COC(=O)c1cc2nc(/C=C\c3ccc(N)cc3)[nH]c2cn1 587252530 YUZJUMMNWDPYIN-DAXSKMNVSA-N 294.314 2.497 0 1 CEAF CCOc1ccc(OCC)c(-c2nc3c(N)ncnc3[nH]2)c1 587779274 ZYENPARHYUTKGF-UHFFFAOYSA-N 299.334 2.400 0 1 CEAF CCCC/C=C\c1nc2ccc(S(N)(=O)=O)cc2[nH]1 587964967 FPUQQAUJFRYVBU-WAYWQWQTSA-N 279.365 2.414 0 1 CEAF CCO[C@H]1CC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587403559 OMKNESGHARETNO-DZGCQCFKSA-N 261.321 2.480 0 1 CEAF Cc1ccc2nc([C@@H](N)Cc3cccc(C(N)=O)c3)[nH]c2c1 587260016 LVCREXAVQYMGJY-ZDUSSCGKSA-N 294.358 2.213 0 1 CEAF O=C(O)c1ccccc1/C=C/c1nc2cncnc2[nH]1 586881267 VFONPRMZTPSFMK-AATRIKPKSA-N 266.260 2.222 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCN(C)CC1)O2 587397340 ZWGISBGBMLMPQY-MRXNPFEDSA-N 274.364 2.397 0 1 CEAF NC(=O)c1cccc2nc(COc3ccc(F)cc3)[nH]c12 587169034 QXSFWIBPLKVNHV-UHFFFAOYSA-N 285.278 2.380 0 1 CEAF CCCc1c(OC)nc2nc(-c3nnc(C)o3)cn2c1C 13822399 VLGSJCVZVYGJMR-UHFFFAOYSA-N 287.323 2.357 0 1 CEAF CC[C@@H](C)[C@@H](O)C(=O)NCCc1c[nH]c2ccccc12 14824018 JOTAOFMUQJKRMS-IAQYHMDHSA-N 274.364 2.234 0 1 CEAF O=C(OCc1ccccc1)N1O[C@H](O)[C@H]2CCCC[C@H]21 1857579607 DQEWUMIIXLZDFC-MJBXVCDLSA-N 277.320 2.448 0 1 CEAF CC(C)CNC1=C[C@@H]2NC(=O)C=C(C(F)(F)F)[C@@H]2C=C1 101108332 SASHGXYHGZNOCU-JQWIXIFHSA-N 286.297 2.289 0 1 CEAF CC1(C)OC(C)(C)c2nc(-c3ccccn3)nnc21 27554027 IREWSAPNTHIAKX-UHFFFAOYSA-N 256.309 2.434 0 1 CEAF COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\c1ccco1 100816800 JTKJFONBRLHXGX-MWKIBJQYSA-N 273.332 2.319 0 1 CEAF Cc1ccccc1[C@@H]1C[C@H](O)[C@H](O)[C@H]1NCC1CCCC1 2356286119 RNAMHJBGXDMOFY-XSLAGTTESA-N 289.419 2.353 0 1 CEAF CCC1=C[C@H]2C(C(F)(F)F)=CC(=O)N[C@H]2C=C1NC 101490237 ZHPQXSGQGIJZCT-KWQFWETISA-N 272.270 2.043 0 1 CEAF CC(C)(C)c1cnc([C@H]2COCCN2Cc2cnc[nH]2)[nH]1 2356290702 ZGYGPKFMZAHAMZ-GFCCVEGCSA-N 289.383 2.004 0 1 CEAF CCn1nc(C)c2nc(-c3ccccc3)[nH]c(=O)c21 28015375 HDSUYCGBCIJVPR-UHFFFAOYSA-N 254.293 2.115 0 1 CEAF COCC=Cc1cc2c(c(OC)c1)O[C@@H](C(C)(C)O)C2 2356553194 RDQDDJJMYGWMFO-CQSZACIVSA-N 278.348 2.429 0 1 CEAF CCCN1CCO[C@H](c2cccc(C(=O)OC)c2)C1 28957357 MQLNNOZGJVWDHA-AWEZNQCLSA-N 263.337 2.257 0 1 CEAF CC(C)c1ccc([C@@H](O)[P@@](=O)(O)[C@@H](C)N)cc1 49070608 BJCJENLXYOMHPJ-CABZTGNLSA-N 257.270 2.376 0 1 CEAF Cn1c(SCc2ccccc2Cl)nc(N)cc1=O 43020322 FTEBXHLKYJPBJW-UHFFFAOYSA-N 281.768 2.308 0 1 CEAF COc1cc(C=O)c(OCc2cccn3cncc23)cn1 145755134 YIUUVBBWUJWUQZ-UHFFFAOYSA-N 283.287 2.129 0 1 CEAF O=C(Nc1ccc(F)cc1)[C@H]1CC(Br)=NO1 299820858 IZFGDFUDRAYLFV-MRVPVSSYSA-N 287.088 2.262 0 1 CEAF Cc1ncsc1CCc1nc2ccc(C(=N)N)cc2[nH]1 587027453 FMSOQKUAHVLJRN-UHFFFAOYSA-N 285.376 2.397 0 1 CEAF N=c1[nH]ccc2[nH]c(-c3ccc4oc(=O)ccc4c3)nc12 586917812 JUPVELIQOIKBGN-UHFFFAOYSA-N 278.271 2.144 0 1 CEAF Sc1nnc(SCc2nc3cccnc3[nH]2)s1 587025618 OZDADNZUMWYGJC-UHFFFAOYSA-N 281.391 2.390 0 1 CEAF CCOC(=O)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587522770 HQODOAWGNRYMOC-CQSZACIVSA-N 274.316 2.462 0 1 CEAF Nc1ncccc1Cc1nc2cc3cn[nH]c3cc2[nH]1 587253594 KWYBHDGEEMHDLT-UHFFFAOYSA-N 264.292 2.007 0 1 CEAF CCN(CC)CCNc1cn(Cc2ccccc2)nn1 209669439 QVKCHCWYVGDYNI-UHFFFAOYSA-N 273.384 2.080 0 1 CEAF CC(C)n1c(O)nc2cn(-c3ccc(Cl)cc3)c(=O)n21 1857592081 DKKUUVHGSUTUFI-UHFFFAOYSA-N 292.726 2.227 0 1 CEAF COC[C@H]1CCN(c2nncc(-c3cc(C)oc3C)n2)C1 12836043 ZUFUTQWFBVACBC-LBPRGKRZSA-N 288.351 2.221 0 1 CEAF CCCOc1ccc2c(=O)cc(N3CCOCC3)oc2c1 13676980 RXAXOVGTCLFYCQ-UHFFFAOYSA-N 289.331 2.418 0 1 CEAF in-vivo Cc1cccc(N2CCN([C@H]3CN4CCC3CC4)C2=O)c1 13765738 OFCTVKSXYLTEMI-INIZCTEOSA-N 285.391 2.331 0 1 CEAF CCn1c(=S)n(C)s/c1=N\c1cccnc1 14945912 SKLFEJQSUNHSGH-XFXZXTDPSA-N 252.368 2.265 0 1 CEAF O=C(O)c1cc(=O)c2cccc(C(=O)c3ccccc3)c2[nH]1 169314488 KMAPGEZCSGFAHR-UHFFFAOYSA-N 293.278 2.457 0 1 CEAF O=C(c1ccc2c(c1)C[C@@H](C(=O)O)O2)c1cccs1 27984697 CCURXWWOTBPTCM-NSHDSACASA-N 274.297 2.367 0 1 CEAF CCCC=CCCC(=O)[C@@H](C)C(=O)N1CCC[C@H]1CO 2356457200 HFWMLSNVDWMIEV-KGLIPLIRSA-N 281.396 2.311 0 1 CEAF CCCNC(=O)Nc1[nH]c(C)c(C(=O)OCC)c1C 6809956 GTFFQXVTSZZRIJ-UHFFFAOYSA-N 267.329 2.340 0 1 CEAF CN(C)C(=O)Oc1cccc([C@H](O)CN2CCCCC2)c1 1911581139 IKGOPWHKZOYCOF-OAHLLOKOSA-N 292.379 2.266 0 1 CEAF CC(C)OC(=O)/C=C\n1cnc(-c2cncc(Cl)c2)n1 115891564 MWIXQFREPQOLQX-ARJAWSKDSA-N 292.726 2.416 0 1 CEAF CC[C@H]1C(=O)N2C=Cc3ccccc3[C@@H]2N(CC)C1=O 28766610 HIUOFZJBPQFQJC-TZMCWYRMSA-N 270.332 2.386 0 1 CEAF CCNC(=O)[C@]1(C)CCN1CCC(=O)c1ccc(C)cc1 61896825 HISAWJAJRQJNHS-KRWDZBQOSA-N 288.391 2.168 0 3 CEAF CCN(c1ncnc2c1ncn2CC1CC1)C1CC1 26943334 DKRFAMFDZLHGJI-UHFFFAOYSA-N 257.341 2.225 0 1 CEAF CC(C)(O)[C@@H]1C[C@@H]2[C@H](CCC[C@]2(C)O)[C@](C)(O)C1 2356562403 WCKQGQXEKVJEPA-FMKNKJFCSA-N 256.386 2.086 0 1 CEAF COP(=O)(OC)[C@@H](O)[C@H](C)c1ccc2c(c1)OCO2 211058935 OPEHJKBDPKYRTI-PRHODGIISA-N 288.236 2.323 0 3 CEAF Fc1ccc2c(c1)-c1ncnn1Cc1c(Cl)ncn1-2 35963678 XXAHGANHKMWQKV-UHFFFAOYSA-N 275.674 2.285 0 1 CEAF CCOC(=O)/C=C/n1nnnc1-c1ccc(Cl)cc1 45497667 OBXNRTWLQUOURS-BQYQJAHWSA-N 278.699 2.027 0 1 CEAF CCOC(=O)c1csc(NC(=O)c2csc(C)n2)n1 49303193 QWLOTZNUILUNNC-UHFFFAOYSA-N 297.361 2.337 0 1 CEAF O=C(O)[C@@H]1CCCN1C(=O)c1coc(-c2cccs2)n1 82085191 WRCVUNWVIIYECP-VIFPVBQESA-N 292.316 2.092 0 1 CEAF Cc1cnc(N2CCOCC2)nc1NCc1cccs1 82212819 DUVSSHYONAVJTC-UHFFFAOYSA-N 290.392 2.295 0 1 CEAF Cc1ccc(C(=O)N2C[C@@H]3CN(C(C)C)CC[C@H]3C2)cn1 299842116 DHPZPLOONPHAII-HOTGVXAUSA-N 287.407 2.192 0 1 CEAF N[C@H]1CC[C@@H]1c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587247046 SYGQOFHSJLVHRF-WDSKDSINSA-N 267.235 2.089 0 1 CEAF CNC(=O)[C@H]1C[C@@H]1c1nc2ccc(C(C)(C)C)nc2[nH]1 587234417 FVNKOCPMGUUOCE-IUCAKERBSA-N 272.352 2.105 0 1 CEAF CNC(=O)[C@@H]1C[C@H]1c1nc2ccc(SC)cc2[nH]1 587234566 HCPYHIMZQCZDRH-RKDXNWHRSA-N 261.350 2.134 0 1 CEAF Clc1ncc(-c2nc3cc4c(cc3[nH]2)OCO4)cn1 587086193 WURZIBHLUNQPAZ-UHFFFAOYSA-N 274.667 2.402 0 1 CEAF Oc1ccc(C2(c3nc4cncnc4[nH]3)CCOCC2)cc1 586912601 DNPUYCXSNVODIB-UHFFFAOYSA-N 296.330 2.155 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(C)cnn1C)O2 587391700 OHPLFMGYFYTAHL-ZDUSSCGKSA-N 271.320 2.326 0 1 CEAF COc1ccc2oc([C@H](C)N(O)C(N)=O)cc2c1 13762777 RHVLJIBGJYGCLW-ZETCQYMHSA-N 250.254 2.272 0 1 CEAF C[C@](O)(Cc1ccnc(NC(N)=O)c1)c1ccccc1 166796281 UDKFABGPBCVIFO-HNNXBMFYSA-N 271.320 2.022 0 1 CEAF O=C(O)CCCc1nc(O)c2c3c(ccc2n1)CCC3 1857746419 ZATRICPRUDVXIP-UHFFFAOYSA-N 272.304 2.231 0 1 CEAF O=C(O)C(=O)CC(=O)c1ccccc1OCc1ccccc1 13674051 STKCEKDDIVPHDO-UHFFFAOYSA-N 298.294 2.492 0 1 CEAF CCCC(=O)NCC1=Cc2cc(OC)ccc2OC1 13781820 ZESCIVLAFYRPOD-UHFFFAOYSA-N 261.321 2.387 0 1 CEAF O=C1Nc2ccccc2O[C@H]2C[C@H]1N(C1CCCC1)C2 2356388448 FVXZRXFNUZZAQF-GXTWGEPZSA-N 272.348 2.403 0 1 CEAF COC(=O)[C@H]1[C@@H](c2ccc(OC)cc2)C[C@H]2CC[C@H]1N2C 100645227 GNESBMMZVPTREH-MIGQKNRLSA-N 289.375 2.435 0 1 CEAF O=Cc1sccc1-c1cc(=O)cc(N2CCOCC2)o1 101074718 MRKOHWNNDFLKKM-UHFFFAOYSA-N 291.328 2.017 0 1 CEAF CC(C)C[C@H](N)C(=O)NC(Cc1ccccc1)=C(O)O 100387335 CYOUEFHQTRFRQU-LBPRGKRZSA-N 278.352 2.004 0 1 CEAF endogenous,in-vitro CON1c2ccccc2[C@H](O)[C@@]12CN=C(SC)S2 103292291 GXHXCHAETADHEX-JQWIXIFHSA-N 282.390 2.264 0 1 CEAF Cn1c(-c2cccc3ccccc23)nnc1[S@](C)=O 28759068 ATYNQGORLCAVMG-LJQANCHMSA-N 271.345 2.373 0 1 CEAF CCC(=O)NC[C@@H](CO)c1cccc2ccc(OC)cc12 64624593 HEPRAZQZDVDTHU-ZDUSSCGKSA-N 287.359 2.451 0 1 CEAF in-vitro CC1=CC[C@H](O)[C@]2(C)CC[C@@H]3[C@H](C)[C@H](O)O[C@H]3[C@@H]12 2356493538 WNBYOVKINUXYPK-QEASNPOISA-N 252.354 2.083 0 1 CEAF CC(C)[C@H](O)CC[C@@](C)(O)c1ccc(C(=O)O)cc1O 2356544778 CUDGWHYJFVSILF-IUODEOHRSA-N 282.336 2.095 0 1 CEAF Cc1cnc(NC(=O)[C@@]2(C)CCN2C(=O)C(C)C)s1 61903157 UFBQLRQSOAVVAL-CYBMUJFWSA-N 281.381 2.037 0 3 CEAF c1cc2c(cc1OCCN1CCCCC1)CCNCC2 38816085 KWEZWIYXNRSXFQ-UHFFFAOYSA-N 274.408 2.240 0 1 CEAF NC(=O)c1ccc2occ(CCNC(=O)c3ccco3)c2c1 40980880 XSVQVVXJSFYREP-UHFFFAOYSA-N 298.298 2.097 0 1 CEAF NCc1cccc(NC(=O)c2cccc3onc(N)c23)c1 84706522 RYNJZHXTYYORJX-UHFFFAOYSA-N 282.303 2.121 0 1 CEAF CN1C(=O)CC[C@@H](Cc2ccc([Si](C)(C)C)cc2)C1=O 195041699 PGWTUKVOSJZOEU-ZDUSSCGKSA-N 289.451 2.169 0 1 CEAF O=C(O)/C=C/C=C\c1nc2c(F)cc(F)cc2[nH]1 587969144 RHUCGOVSRGLVBA-HSFFGMMNSA-N 250.204 2.495 0 1 CEAF CC[C@@H](C)[C@@]1(C(=O)O)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587447304 POMNHWSERGLEAU-IJJSKAQYSA-N 290.315 2.312 0 1 CEAF CCNC(=O)CCc1nc2cc(Cl)c(Cl)nc2[nH]1 587231536 YJVVTZHJFJVMIE-UHFFFAOYSA-N 287.150 2.333 0 1 CEAF CC(=O)c1ccc2nc(-c3c[nH]ccc3=N)[nH]c2c1 587249644 QEEJXZVTIPRUEF-UHFFFAOYSA-N 252.277 2.240 0 1 CEAF C[C@@H](CCCC(C)(C)O)c1cnc2nc(O)nc(O)c2c1 587561979 YVKRITOOSWUSCV-VIFPVBQESA-N 291.351 2.481 0 1 CEAF Oc1nc(O)c2ccc([C@H]3CC3(Cl)Cl)nc2n1 587369101 UUBIQWUIEXITGF-RXMQYKEDSA-N 272.091 2.097 0 1 CEAF OC1(c2nc3cc(Cl)c(Cl)nc3[nH]2)CCOCC1 586913850 QUADWMSESPJJSB-UHFFFAOYSA-N 288.134 2.263 0 1 CEAF C[C@@H](O)CC[C@@]1(C)CC(=O)c2cc(O)ccc2O1 1857593348 DMLKWBJWHBWVSM-OTYXRUKQSA-N 250.294 2.277 0 1 CEAF COc1cnc(-c2ccccn2)nc1NC(=O)NC(C)C 145505940 QWDDDECELIWXSQ-UHFFFAOYSA-N 287.323 2.077 0 1 CEAF COC(=O)C1=C[C@@H](O)CC[C@@H]1c1ccc(OC)cc1 5824248 LRFDUKQREILRFF-WCQYABFASA-N 262.305 2.033 0 1 CEAF Nc1nc(N)c2c(n1)CC[C@@H](Cc1cccs1)C2 5974243 KFAABLSTVOTSAU-QMMMGPOBSA-N 260.366 2.050 0 1 CEAF CCN1C(=O)c2cc3c(OC)cc(OC)cc3n2C1=S 13487556 ZYNYRAXLMQGUKV-UHFFFAOYSA-N 290.344 2.267 0 1 CEAF CCOC1=NC(=O)[C@@]2(CC(C)(C)Oc3ccc(F)cc32)N1 13901542 JJZNWNHEUCXQFS-HNNXBMFYSA-N 292.310 2.104 0 1 CEAF O[C@]1(c2ccc(Cl)cc2)CN2CCCC[C@@H]2CO1 169315914 QYWLLHLZOCVOSH-ZIAGYGMSSA-N 267.756 2.370 0 1 CEAF c1ccc2c(c1)CC[C@@H](CNCCCNc1cnccn1)O2 26637788 AYEIBIYQJYHJIA-HNNXBMFYSA-N 298.390 2.262 0 1 CEAF CC1(C)c2ccccc2-n2c1cc1oc(O)cc(=O)c1c2=O 100493028 IFZMUGVGPSQMHN-UHFFFAOYSA-N 295.294 2.289 0 1 CEAF CC[C@@H](C)C[C@@]1(c2ccc(N)cc2)CCC(=O)NC1=O 28767619 VDGVAXCBOVKXRA-BDJLRTHQSA-N 274.364 2.379 0 1 CEAF CC(C)NC(=O)N1OC[C@H]2COc3ccccc3[C@H]21 62225436 QCOXDBDSLDYUJU-MFKMUULPSA-N 262.309 2.102 0 1 CEAF O=C(NCC1=NCCN1)[C@@H](c1ccccc1)C1CCCCC1 26377098 TYOYJHUMVXBIKM-KRWDZBQOSA-N 299.418 2.468 0 1 CEAF CC(C)C(=O)N[C@@H]1CCCN(C=Cc2ccccc2)C1=O 2356671135 OWCVKUBEZSFCFR-OAHLLOKOSA-N 286.375 2.421 0 1 CEAF COC(=O)[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1 38151007 RNHDWLRHUJZABX-NHYWBVRUSA-N 282.343 2.211 0 3 CEAF Nc1c(C2=NCCN2)cnn1-c1ccc(Cl)c(Cl)c1 73165402 PYXGZMHPKCFOKS-UHFFFAOYSA-N 296.161 2.111 0 1 CEAF O=C1NCCO[C@@H]1SCc1cccc(C(F)(F)F)c1 39155695 BVJYXEXXFVJPCR-LLVKDONJSA-N 291.294 2.411 0 1 CEAF O=C1C[C@@H](c2c(-c3ccc[nH]3)[nH]c3ccccc23)C(=O)N1 84669719 GNOBOBQDBAWICS-JTQLQIEISA-N 279.299 2.293 0 1 CEAF COc1cccc(CN[C@]23O[C@H]4[C@H]5[C@@H]2[C@H]2C[C@@H]5[C@@H]5[C@@H]2[C@@H]3[C@H]45)c1 195198655 BVSAGBIUPBGQAE-PFFRKPRUSA-N 295.382 2.268 0 1 CEAF O=C1NC(=O)[C@@H]2[C@H]1c1[nH]c3ccccc3c1[C@H]1CCC[C@H]12 195513493 BGLCHQRMAMFEPY-WAYYCVMKSA-N 280.327 2.421 0 1 CEAF C[C@H]1C[C@H]2OC(=O)C3=CCC[C@]4(OC(=O)C[C@]14C)[C@]32C 238788951 AQZDDSPBDJXPNE-PEIKOTFYSA-N 276.332 2.370 0 1 CEAF COCC(=O)Cc1nc2ccc(C(F)(F)F)cc2[nH]1 587562637 AKNWQZOCAZESKT-UHFFFAOYSA-N 272.226 2.340 0 1 CEAF CN1CC[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1=O 587515539 UADHQLYTERWADY-KRWDZBQOSA-N 285.343 2.132 0 1 CEAF Cn1cc(-c2[nH]c3cc(F)ccc3c2CC(=O)O)cn1 587636337 WXTLGQGPMULDSN-UHFFFAOYSA-N 273.267 2.335 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](CN)(c1ccccc1)O2 587389581 LMJHHALYRGKVBG-KRWDZBQOSA-N 282.343 2.397 0 1 CEAF N=c1[nH]c2nc(C3(F)CCCCC3)nc-2c(Cl)[nH]1 587131256 ANAIRRIAKXAKHA-UHFFFAOYSA-N 269.711 2.499 0 1 CEAF NC(=O)c1cccc2nc(C34CCC(CO)(CC3)CC4)[nH]c12 586895505 KHQFXWQPGHDKDW-UHFFFAOYSA-N 299.374 2.246 0 1 CEAF CCCc1c(O)ccc2c1O[C@H](c1cnnn1C)CC2=O 587482135 ZFGXCYIQOAILLR-AWEZNQCLSA-N 287.319 2.180 0 1 CEAF O=C(O)Cc1ccc(Cc2nc3cccc(O)c3[nH]2)cc1 587960964 HEEJZQJJULJPTN-UHFFFAOYSA-N 282.299 2.486 0 1 CEAF CCCc1c(O)ccc2c1O[C@]1(CCNC1)CC2=O 587483567 LDFOSEQYCXWPFV-OAHLLOKOSA-N 261.321 2.042 0 1 CEAF Oc1nncc2nc([C@@H]3SCCc4sccc43)[nH]c12 587037864 ZSLHKNRZBAUQBO-SNVBAGLBSA-N 290.373 2.499 0 1 CEAF COc1cc2c3c(c1)O[C@]1(CCC[C@@H](CO)C1)[C@@H](C2)C3=O 587450455 LZTSHWGQDHZIIQ-PGQWDYDZSA-N 288.343 2.364 0 1 CEAF COCC[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444309 YYRBSFYMCOJHKU-IAQYHMDHSA-N 262.305 2.238 0 1 CEAF C[C@@H]1CC[C@@]2(CC1=O)N[C@H](C(=O)O)Cc1cc(F)ccc12 962907121 ZPWXLHLDTZEVCB-YYFNMXAFSA-N 291.322 2.009 0 1 CEAF CC(C)(C)OC(=O)N[C@H]1CCCN(C(=S)S)C1 1772576530 DUEFZHKOWMRCHB-QMMMGPOBSA-N 276.427 2.190 0 1 CEAF O=C(NCc1ccc(F)cc1)c1cc2ccccn2n1 5007394 RYHHPOLSCLVFSV-UHFFFAOYSA-N 269.279 2.403 0 3 CEAF Cc1ccnc(-c2ccccc2OCC2=NCCN2)c1 13437806 IJAUTLCFHWJTKE-UHFFFAOYSA-N 267.332 2.438 0 1 CEAF Brc1ccc([C@H]2C[C@@H]3CC[C@H]2N3)cn1 13491725 GHTXQOXSFHBVIU-IVZWLZJFSA-N 253.143 2.452 0 1 CEAF O=C1CCCC2=NC(=S)N[C@@H](c3ccccc3)[C@@H]12 169726113 BMANZUGCTCOSSQ-OLZOCXBDSA-N 258.346 2.426 0 1 CEAF C[C@@H]1SC(=O)NN=C1c1ccc2c(c1)C(C)(C)C(=O)N2 3787488 LERGZMBXLBAASW-ZETCQYMHSA-N 289.360 2.465 0 1 CEAF CC[C@@H](C)[C@H](N)C(=O)NC(Cc1ccccc1)=C(O)O 100387139 RINRBYJTANBROJ-MFKMUULPSA-N 278.352 2.004 0 1 CEAF endogenous,in-vitro COc1ccc(-n2nc3[nH]c(=N)c4ccccc4c3n2)cc1 103086419 NYHSAPRFIISYDX-UHFFFAOYSA-N 291.314 2.390 0 1 CEAF Cn1c(-c2ccc(O)nn2)cnc1-c1ccccc1 26580213 OGGNWRSLIZOXPG-UHFFFAOYSA-N 252.277 2.250 0 1 CEAF S=C1NCCN1CC1CCN(CC2CCCC2)CC1 61936163 PHZJFLZOLNMJIX-UHFFFAOYSA-N 281.469 2.079 0 3 CEAF Cc1cc(N(C)C)cc2nc(NC(C)C)oc(=O)c12 27548599 GFCPSNKLIMJVSG-UHFFFAOYSA-N 261.325 2.383 0 1 CEAF O=CN1CCC[C@@H]2CCC[C@H](CN3CCCCC3=O)[C@@H]21 2356762658 LSNBIAKOKAZXBW-SQWLQELKSA-N 278.396 2.036 0 1 CEAF C[C@H]1CO[C@H](Cc2cccc(C(F)(F)F)c2)C(=O)N1 39127422 SPUSRMYNUNJQKE-GZMMTYOYSA-N 273.254 2.151 0 1 CEAF O=C(Cc1ccc(F)cc1F)N[C@H]1COc2ncccc21 146687555 VOJZWJKXAKZEEG-ZDUSSCGKSA-N 290.269 2.152 0 1 CEAF Cc1ccc2nc(NC(=O)c3cc(N)ccc3O)[nH]c2c1 299831280 JAYRPOQZBKEEFD-UHFFFAOYSA-N 282.303 2.411 0 1 CEAF N=c1ccc(Cc2nc3cncc(Cl)c3[nH]2)c[nH]1 587253145 BROLQNPPTRCGGP-UHFFFAOYSA-N 259.700 2.010 0 1 CEAF CC1=C[C@]2(CC(=O)c3cc(C)cc(N)c3O2)CC(=O)N1C 587391489 MRMDZAUNWQCJFJ-INIZCTEOSA-N 286.331 2.047 0 1 CEAF COC(=O)Cc1ccccc1-c1nc2ccc(CO)cc2[nH]1 587783476 SGVNXLOTXLAEFD-UHFFFAOYSA-N 296.326 2.438 0 1 CEAF Cc1ccc([C@@H](C)[C@@H](O)c2nc3cncnc3[nH]2)cc1 586887767 JBGWNMFLDNRRTH-ZWNOBZJWSA-N 268.320 2.498 0 1 CEAF CN(C)C(=O)Cc1nc2cc3ccccc3cc2[nH]1 587197247 MXAMBXRXJBPOPG-UHFFFAOYSA-N 253.305 2.347 0 1 CEAF COc1ccnc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)n1 587394047 PWMHPNQTOZMQAZ-GFCCVEGCSA-N 285.303 2.082 0 1 CEAF CC(C)c1nn(C)c2c1[C@H](c1cccc(C(=N)N)c1)NCC2 962925609 ZYEIDLBVQWKZFI-INIZCTEOSA-N 297.406 2.063 0 1 CEAF O=C1CC[C@]2(C1)N[C@@H](C(=O)C(F)(F)F)Cc1ccccc12 962728297 DSWXSOBUPBGKHM-TZMCWYRMSA-N 297.276 2.281 0 1 CEAF C/C=C\Oc1cncc(N2[C@@H]3CCNC[C@H]2CC3)c1 13703987 YHIWGIUQDNMLPU-OQGVOIAHSA-N 259.353 2.325 0 1 CEAF O=C(O)[C@@H]1CC=C[C@@H]2CCN(C3CCCCC3)C(=O)[C@@H]21 13830169 FRUSERMQRBBPRT-BNOWGMLFSA-N 277.364 2.445 0 1 CEAF O=c1oc(Oc2ccc(F)cc2)nn1-c1ccc(O)cc1 169326829 RFLQWTIKKZAIAR-UHFFFAOYSA-N 288.234 2.463 0 1 CEAF Nc1nc(N)c2cc(N3CCc4ccccc4C3)ccc2n1 169344367 GMLLQTGJSUMGPA-UHFFFAOYSA-N 291.358 2.357 0 1 CEAF CCOC(=O)c1c(C)nn(-c2ccc3ccccc3n2)c1N 1210814101 XIZJXINZIAQTMS-UHFFFAOYSA-N 296.330 2.488 0 1 CEAF CCC(C)(C)NC[C@H](O)COC(=O)c1ccccc1F 25972213 GEMZLPWAZAYNNW-NSHDSACASA-N 283.343 2.122 0 1 CEAF C[C@H](O)CCCC=CC[C@@H](O)C=CC=CC(=O)O 2356430155 OEZQQSZLPKFDKK-QWHCGFSZSA-N 254.326 2.042 0 1 CEAF O[C@@H]1CSCON2CCc3c([nH]c4ccccc34)[C@@H]12 26968157 VIRUTTVXZZFXBA-TZMCWYRMSA-N 276.361 2.064 0 1 CEAF CC(=O)n1nc(OCCCN(C)C)c2ccccc21 28022520 ABFFVWWKSJQDGE-UHFFFAOYSA-N 261.325 2.027 0 1 CEAF CC(=O)Nc1ccc(/C=C/C2=NNC(=O)C[C@H]2C)cc1 27104554 ICOLXOYUPMGSGZ-VHODGJRUSA-N 271.320 2.170 0 1 CEAF CC(C)(O)[C@@]1(O)CC[C@]2(C)CCC[C@](C)(O)[C@H]2C1 60275297 PKIYZSDIXDZKFI-CYUUQNCZSA-N 256.386 2.230 0 1 CEAF COc1cccc(C(=O)c2ccc3n2CC[C@@H]3C(=O)O)c1 25993941 UEQFRFNJLLGBNM-LBPRGKRZSA-N 285.299 2.300 0 1 CEAF CCc1nc(C)c2c(-c3ccccc3)nnc(O)n12 29410012 DXHWQBHWJQDVOA-UHFFFAOYSA-N 254.293 2.368 0 1 CEAF CC(C)[C@]1(O)C[C@@H]2[C@](C)(O)CCC[C@]2(C)C[C@H]1O 2356601168 MHKITYMDDXOTNX-NJVJYBDUSA-N 256.386 2.086 0 1 CEAF CCOc1ccc(C=C2N=C(C)OC2=O)cc1OC 2356850432 PPUCTFBELJXYIY-UHFFFAOYSA-N 261.277 2.410 0 1 CEAF O[C@H](c1ccccc1)[C@@H](c1ccccc1)N1CCNCC1 39239007 UTRKQWAYSWPSIE-QZTJIDSGSA-N 282.387 2.367 0 1 CEAF COc1ccnc(CCc2nc3nc(OC)ccc3[nH]2)c1 72109281 POSBZSBKZBXTNF-UHFFFAOYSA-N 284.319 2.155 0 1 CEAF CC1=NC[C@@H]2CN(C)CCN2c2ccc(Cl)cc21 40527434 COWGFNPSUCDNIU-GFCCVEGCSA-N 263.772 2.283 0 1 CEAF CCCCCC[C@@H]([C@H](C)O)n1cnc(C(N)=S)c1 138008632 CKLBUNSJJOUKIA-JQWIXIFHSA-N 269.414 2.410 0 1 CEAF CN(CCO)c1cc(Oc2cccc(Cl)c2)ncn1 82067777 OCTYWHYKFMDNHF-UHFFFAOYSA-N 279.727 2.351 0 1 CEAF c1ccc(CCN[C@@]23O[C@@H]4[C@H]5[C@@H]2[C@@H]2[C@@H]6C[C@H]([C@@H]4[C@@H]63)[C@@H]52)cc1 253658926 BYVQTJXYHQZWAC-LGBJRNMMSA-N 279.383 2.302 0 1 CEAF CNC[C@@H]1C(=O)O[C@H]2[C@H]1CCC(C)=CCC[C@@]1(C)O[C@@H]21 299811047 PTTZOQIBWUCXJU-SMSYFYOWSA-N 279.380 2.041 0 1 CEAF COc1cc2c3c(c1)O[C@@H](c1ncccc1N)[C@@H](C2)C3=O 587432378 LBBBRBNCMWQPPD-MGPLVRAMSA-N 282.299 2.161 0 1 CEAF CC[C@]1(C)C[C@@H]1c1nc2ccc(-n3cnnn3)cc2[nH]1 586892148 UNRVGNYPNIMUHY-QMTHXVAHSA-N 268.324 2.442 0 1 CEAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](C(=O)O)N1 587825788 FKGPAENQNCCAPD-RRAGMBSWSA-N 288.116 2.248 0 1 CEAF Cc1cc2nc(Cc3ccc(=N)[nH]c3)[nH]c2cc1F 587254195 JIGPAWLHCXVULN-UHFFFAOYSA-N 256.284 2.409 0 1 CEAF Nc1cc2nc([C@@H](N)c3ccc(F)cc3F)[nH]c2cc1N 587150606 NOLMZNLYOXXOJC-ZDUSSCGKSA-N 289.289 2.054 0 1 CEAF Clc1cccc(C2(c3nc4cnncc4[nH]3)CC2)n1 587085210 ZYEGLADAGMQWMI-UHFFFAOYSA-N 271.711 2.481 0 1 CEAF COc1cc([C@@H]2NCCc3c(C)ccnc32)cnc1OC 963074883 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RCDZSTBIPOCJJF-UHFFFAOYSA-N 273.292 2.406 0 1 CEAF c1cnc(N2CCCN(CCCc3ccncc3)CC2)nc1 20535933 PNOVXFKCBMYUGG-UHFFFAOYSA-N 297.406 2.017 0 1 CEAF COC1=C2C=C[C@]2([C@@H]2CC(C)(C)CC2=O)COC1=O 2356605231 YQEMQDHYIDRAKJ-BMIGLBTASA-N 262.305 2.005 0 1 CEAF CCC1=C2[C@H](CC(C)(C)[C@H]2O)[C@@](C)(O)CC[C@H]1CO 2356721405 DBEFMCCAWQYJLP-ZAJUMQRFSA-N 268.397 2.253 0 1 CEAF CN1CN[C@@H]2CC[C@]3(C)C[C@]2(Cc2ccc(O)cc23)C1 36221126 AFTHUEYDCBUGFM-BRWVUGGUSA-N 272.392 2.237 0 1 CEAF CNC[C@H](O)CN1c2ccccc2[C@H]2CCCC[C@@H]21 73158295 CLEGTFPJUAEKOX-BJJXKVORSA-N 260.381 2.113 0 1 CEAF O=C(OCc1cccc2c1CCOC2=O)c1cccnc1 299858019 PPDVESYDCFJNPM-UHFFFAOYSA-N 283.283 2.152 0 1 CEAF CC[C@@H](C)NC(=O)c1nc(-c2cccc(F)c2)cnc1N 473104125 OLWDADARKKUORX-SECBINFHSA-N 288.326 2.393 0 1 CEAF O[C@H](c1nc2ccnc(Cl)c2[nH]1)C1CCOCC1 586913106 IHHVWVALSDUSDA-JTQLQIEISA-N 267.716 2.071 0 1 CEAF COc1cc2nc(C[C@H]3CCC(=O)[C@H]3C)[nH]c2cn1 587963850 UOGIKGSXGMIXQZ-DTWKUNHWSA-N 259.309 2.124 0 1 CEAF COc1cc2c3c(c1)O[C@](C)(Cn1cccn1)[C@@H](C2)C3=O 587429746 APIHNTGYCKUNGK-BLLLJJGKSA-N 284.315 2.098 0 1 CEAF CCOc1n[nH]c(-c2nc3cc(OC)ncc3[nH]2)c1Cl 587065779 ZBJCDIPNCNVQMJ-UHFFFAOYSA-N 293.714 2.409 0 1 CEAF COc1ccc([C@H](NC(=O)OC(C)(C)C)[C@H](N)N=O)cc1 957671165 DJBFUNXGJFLBFD-NWDGAFQWSA-N 295.339 2.312 0 1 CEAF CC(C)O[C@@H]1OC(=O)C(Cl)=C1N1CCCCC1 1857767826 BUJCWWSBPBDOKP-GFCCVEGCSA-N 259.733 2.231 0 1 CEAF COc1c2c(nc3c(OC)cccc13)O[C@@H](C(C)(C)O)C2 13375521 ATMCODLMEYXDPC-GFCCVEGCSA-N 289.331 2.326 0 1 CEAF biogenic,in-vitro Cc1cnsc1-c1ccccc1OCC1=NCCN1 13437866 NBTBSFIAXGORAY-UHFFFAOYSA-N 273.361 2.499 0 1 CEAF O=C1NCc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@H]12 1857559490 YCJVREWLOMCTOA-GJZGRUSLSA-N 278.311 2.203 0 1 CEAF CC(=O)O[C@@H]1C[C@](C)(O)[C@@H]2CC[C@](C)(O)[C@@H]2[C@@H]2[C@H]1C2(C)C 2356439129 FQCJJEQOIMCROA-DRJNPKCXSA-N 296.407 2.122 0 1 CEAF O=C1[C@@H]2[C@@H](C(=O)N1CCc1ccccc1)[C@@H]1C=C[C@@H]2C12CC2 100735909 BHXAKQSRIFITCW-VGWMRTNUSA-N 293.366 2.426 0 1 CEAF O=C1NC(=O)[C@@]2(CCSc3ccc(Cl)cc32)O1 29239663 UOXKZNAFONSRKV-NSHDSACASA-N 269.709 2.298 0 1 CEAF O=C1NC(=O)[C@@]2(N1)c1ccccc1CC[C@H]2c1ccccc1 26485796 YLNQHRSUKYRKIS-MAUKXSAKSA-N 292.338 2.451 0 1 CEAF OCCNc1ccc2ncc(-c3ccc(Cl)cc3)n2n1 64479900 AYAJJUVNWAHPSY-UHFFFAOYSA-N 288.738 2.454 0 1 CEAF CNC(=O)N(C)[C@H]1c2cc(CO)ccc2Oc2ncccc21 28009409 NHYCIDREZFOWEP-CQSZACIVSA-N 299.330 2.040 0 1 CEAF C/C=C1\C[C@H]2CNc3c(OC)cccc3C(=O)N2C1 73196141 YZASJELCRXLHII-LFJXOHPOSA-N 258.321 2.282 0 1 CEAF C[C@@H]1[C@@H](O)O[C@@H]2CCC3=C[C@H](O)C[C@H](C)[C@@]3(C)[C@@H]12 136666665 TTXJNGFMQRHAHH-NRYJOZJDSA-N 252.354 2.083 0 1 CEAF CCOc1nc(-c2ccccn2)[nH]c(=O)c1CC1CC1 96907603 FLJHIZSXUAKGGA-UHFFFAOYSA-N 271.320 2.183 0 1 CEAF C[C@@H]1C(=O)CC[C@H]1Cc1nc2ccc(CO)cc2[nH]1 587961378 FQNLYEAPCFHZPE-ONGXEEELSA-N 258.321 2.213 0 1 CEAF Nc1cc(C(=O)O)ccc1Cc1nc2cccc(O)c2[nH]1 587249300 FZQGHXCQPOZPBG-UHFFFAOYSA-N 283.287 2.140 0 1 CEAF CN(C)c1ncccc1-c1nc2cc3c(cc2[nH]1)OCO3 587195947 PWGRHLUDMBDJFM-UHFFFAOYSA-N 282.303 2.420 0 1 CEAF CC(C)c1nn(C)c2c1[C@@H](C[C@H]1CCOC1)NCC2 962920159 LNGIZCWHOVHSRX-VXGBXAGGSA-N 263.385 2.157 0 1 CEAF CCN1c2cccnc2N(C)C(=O)c2cccnc21 5843302 RUXYPOYUXWFXNP-UHFFFAOYSA-N 254.293 2.225 0 1 CEAF Cc1cncc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)n1 169701180 JGZPLIQRVIYZBH-AWEZNQCLSA-N 297.362 2.175 0 1 CEAF COC(=O)CCCCCN1C=CN(C)/C1=C\N=O 209132137 POCWCKURHXBHGN-ZHACJKMWSA-N 253.302 2.004 0 1 CEAF COc1ccc2cc(C(=O)Nc3ncc[nH]3)cnc2c1 1857597040 KUSZKBIUOLVLHP-UHFFFAOYSA-N 268.276 2.219 0 1 CEAF O=C1c2cc(CCO)ccc2OCc2ccsc21 27211587 FYZHMBGLDNSMPG-UHFFFAOYSA-N 260.314 2.406 0 1 CEAF CC(=O)c1c[nH]c2c(c(C)nn2-c2ccccc2)c1=O 6753414 XKOMVDUMBRQWSF-UHFFFAOYSA-N 267.288 2.225 0 1 CEAF NCC[C@]12N[C@@H](Cc3ccccc31)c1ccccc12 100659947 FRGNWIPYAKQYQL-IRXDYDNUSA-N 250.345 2.479 0 1 CEAF CCC1(CC)C(=O)Nc2ccc(C3=NNC(=O)CC3)cc21 29489500 IPSOFDGXIRATQD-UHFFFAOYSA-N 285.347 2.311 0 1 CEAF Cc1ccc(CN(C)Cc2cc(C3CC3)[nH]n2)c(O)n1 20992509 OUGSDKFGVGCNKE-UHFFFAOYSA-N 272.352 2.328 0 1 CEAF CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CN(C)C 29127899 NMRSWXVEITZBIQ-WBVHZDCISA-N 274.408 2.374 0 1 CEAF in-vivo Cc1c(C(C)C)c(=O)on1C(=O)N(C)c1ccccn1 26843195 RPKPFTTVMWHLFV-UHFFFAOYSA-N 275.308 2.373 0 1 CEAF Cc1nc2nc3c(c(N)c2cc1C(=O)O)CCCC3 49051338 YNCKPQYTINXSFL-UHFFFAOYSA-N 257.293 2.097 0 1 CEAF C[C@@H](O)Cc1nc2cc(Br)cc(F)c2[nH]1 586893063 TUXGZKFQWLXLFT-RXMQYKEDSA-N 273.105 2.388 0 1 CEAF COc1ccc2nc(C[C@@H]3CCC(=O)[C@@H]3C)[nH]c2n1 587960803 CBDXBHMOEXEMCE-BDAKNGLRSA-N 259.309 2.124 0 1 CEAF Cc1cncc2nc(CS(=O)(=O)C3CCCC3)[nH]c12 586924450 QIIYNGLSOVXPDP-UHFFFAOYSA-N 279.365 2.124 0 1 CEAF O[C@H](c1nc2cnncc2[nH]1)c1ccccc1Cl 587058635 HNXHBRZZWKQAFT-NSHDSACASA-N 260.684 2.088 0 1 CEAF CC(=O)O[C@]12CCCCCC[C@@H]1[C@@]1(O)[C@@H](O)CCC[C@H]12 5712105 YDWDAOOPPQNRKY-GVRJEKJASA-N 282.380 2.164 0 1 CEAF C/C(=C\c1ccc(OCC(=O)O)cc1Cl)[N+](=O)[O-] 169340531 XUJLQNJOBXOXJH-QPJJXVBHSA-N 271.656 2.441 0 1 CEAF CN1[C@H]2CC[C@H]1CC(OC(=O)c1cccc3[nH]cnc13)C2 100840214 HANQCEUNTSKHKR-QWRGUYRKSA-N 285.347 2.345 0 1 CEAF O=C1CSC(CC(=O)Nc2nc3ccccc3s2)=N1 64475327 JGKUHLHACQTRRU-UHFFFAOYSA-N 291.357 2.297 0 1 CEAF CC(=O)OC[C@@H]1[C@H]2C[C@H]2[C@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@@H]12 211029481 KMLXDZVWXKXHQO-ALOQXXIVSA-N 290.359 2.474 0 1 CEAF CN1CCN(c2nc(N)nc3c2sc2ccccc23)CC1 73196914 NGLIOUHVZSPUTI-UHFFFAOYSA-N 299.403 2.179 0 1 CEAF O=C(O)c1cn(CCc2ccc(Cl)cc2)cc(O)c1=O 144159104 HHLOARLBGZMCSN-UHFFFAOYSA-N 293.706 2.148 0 1 CEAF CC(C)[C@H]1CC[C@@](C)(O)[C@]2(O)CC[C@@](C)(O)C[C@@H]12 238754779 RJFZKASCQJPZRY-KHMAMNHCSA-N 256.386 2.086 0 1 CEAF CC1=CC[C@@H](O)[C@H]2[C@H](C)C[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12 238758129 JTCRDJVIUSZVFJ-DHGFIAHBSA-N 250.338 2.147 0 1 CEAF O=C1NN(c2cccc3cccnc23)C(=O)[C@H]2CCCC[C@@H]12 618011852 BTBNNWCNWFLHGY-OLZOCXBDSA-N 295.342 2.419 0 1 CEAF COC[C@H]1CC[C@H]2[C@@H](CCN2Cc2ccco2)O1 299842540 RNIZNQJNFAKUAI-HZSPNIEDSA-N 251.326 2.048 0 1 CEAF CN(C)[C@H](c1ccc(F)cc1)c1nc2ccnc(O)c2[nH]1 587163575 MQPGIDNWEVDAQH-CYBMUJFWSA-N 286.310 2.454 0 1 CEAF COc1cc(-c2nc3c(O)ncnc3[nH]2)cc(Cl)c1O 587046440 USHGIIXPEWKLHY-UHFFFAOYSA-N 292.682 2.093 0 1 CEAF COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2c(N)ncnc2[nH]1 587933133 UFSHNJCQQNZHKN-QLJPJBMISA-N 295.346 2.389 0 1 CEAF NC(=O)c1ccc2nc([C@@H]3COc4ccccc4O3)[nH]c2c1 586918649 QLURNJTZUJVFFU-AWEZNQCLSA-N 295.298 2.174 0 1 CEAF COc1ccc(-c2ccc3c(O)nc(O)nc3n2)c(OC)c1 587558504 ADJOQSLZWUBQCE-UHFFFAOYSA-N 299.286 2.120 0 1 CEAF CC(=O)OCCOc1ccc2c(c1)CCc1cnoc1-2 169320672 JMONGWJCOWZZQZ-UHFFFAOYSA-N 273.288 2.382 0 1 CEAF N=C(N)Nc1ccc(Nc2ccc(NC(=N)N)cc2)cc1 13836788 XNHVIEKFPXTSAV-UHFFFAOYSA-N 283.339 2.041 0 1 CEAF CCOC(=O)/C(=C/CC(=O)C(=O)O)Sc1ccccc1 169712679 KKYOAHVKRMFUCW-XFXZXTDPSA-N 294.328 2.270 0 1 CEAF CN(C)c1cc(CN(C)[C@H]2CCCc3cccnc32)ncn1 1857642252 UHSKMOAGNXSHLO-HNNXBMFYSA-N 297.406 2.447 0 1 CEAF C[C@@H](c1cccc(C(F)(F)F)c1)c1cc(=O)c(=O)[nH][nH]1 205745323 KZLXXHVRWAPMOL-ZETCQYMHSA-N 284.237 2.234 0 1 CEAF CN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccccc2)C1=O 2016210 CTHXOJIKZUVJHO-AWEZNQCLSA-N 294.310 2.021 0 1 CEAF CCCCCCC1=NOC[C@]1(C)C(=O)NC[C@@H](O)CC 4213351 FXLOKRXKYUZAHR-WFASDCNBSA-N 284.400 2.236 0 1 CEAF O=c1c2c(Cl)ccc(Cl)c2ncn1CCCCO 32558422 ZVAHSVQKBMIVRT-UHFFFAOYSA-N 287.146 2.476 0 1 CEAF CN(C)C(=O)OCC[C@H](c1ccccc1)N(C)C 40919034 ADOOJVSLMGFMTK-CYBMUJFWSA-N 250.342 2.378 0 1 CEAF CC[C@H](C)NC(=O)c1c[nH]c2ncc(C3CC3)nc12 95580821 VAZJXEJUMZTDQP-QMMMGPOBSA-N 258.325 2.364 0 1 CEAF O=C1[C@H]2C[C@H]3C[C@@H]1C[C@@](c1nc4ccnc(O)c4[nH]1)(C3)C2 587969714 UYIXCIQMIHEMPL-VWJBHBPUSA-N 283.331 2.310 0 1 CEAF N=c1cc(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)cc[nH]1 587873802 NETDKZFSZAIJRS-UHFFFAOYSA-N 296.261 2.291 0 1 CEAF N=c1[nH]ccc2nc(-c3ccc(O)cc3Cl)[nH]c12 587053751 HZVMBROFEPISRW-UHFFFAOYSA-N 260.684 2.396 0 1 CEAF Cc1c(F)ccc2c1[C@]1(NCC2)[C@H]2C=C[C@H]1C[C@H]2C(=O)O 962090289 IBQJHPNQXUTABO-PFHKOEEOSA-N 287.334 2.382 0 1 CEAF c1ccc(-c2cnc[nH]2)c(OCCn2cccn2)c1 117625134 BJCLQFNXHRPECT-UHFFFAOYSA-N 254.293 2.352 0 1 CEAF Oc1cccc2c1nc(O)n2-c1nc2ccccc2[nH]1 1772646462 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266.337 2.260 0 1 CEAF CSc1nc(NCCCCCO)c2cccnc2n1 73197780 YXGQGKACEHYDCW-UHFFFAOYSA-N 278.381 2.321 0 1 CEAF COc1cc2c3c(C)c[nH]c(=O)c3n(C)c2cc1OC 40977122 SUKWPPDKKDMUNE-UHFFFAOYSA-N 272.304 2.345 0 1 CEAF COc1cc2c(cc1O)[C@H]1c3ccc(O)cc3OC[C@H]1O2 49112185 QRKQNCKTZHZBAM-HZPDHXFCSA-N 286.283 2.392 0 1 CEAF Cc1nc(N)nc2ncc(-c3cnc4[nH]ccc4c3)cc12 299824034 AHGCRRYIBUGURF-UHFFFAOYSA-N 276.303 2.459 0 1 CEAF OCCc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 586894869 XAYFKUOENMJWMA-UHFFFAOYSA-N 281.184 2.147 0 1 CEAF Cc1cc(C)nc(-n2ncc3ccc(Cl)cc3c2=O)n1 587653614 ZHANGBAQPKVOOC-UHFFFAOYSA-N 286.722 2.446 0 1 CEAF Cc1oc2c(c1-c1nc3c(O)ncnc3[nH]1)C(=O)CCC2 586903404 KDLZKJHDFJZOBR-UHFFFAOYSA-N 284.275 2.146 0 1 CEAF FC(F)=C(C[C@H]1CCCN1)c1nc2cncnc2[nH]1 587087603 DZSPLVHDKDAUGN-SSDOTTSWSA-N 265.267 2.103 0 1 CEAF COc1cc(-c2nc3cnncc3[nH]2)cc(Cl)c1O 587046367 PUVYBFLSOBVNIG-UHFFFAOYSA-N 276.683 2.388 0 1 CEAF COc1cncc2[nH]c(-c3cccnc3N(C)C)nc12 587196467 WJEJAISXWQYKPQ-UHFFFAOYSA-N 269.308 2.095 0 1 CEAF 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c1ccc(-c2nc3ncccn3c2CN2CCOCC2)cc1 473089018 QILYWOVPTUSBEY-UHFFFAOYSA-N 294.358 2.229 0 1 CEAF N=C(N)c1ccc2nc(-c3cncc(F)c3)[nH]c2c1 587177281 UEGQTIWLEUYWMD-UHFFFAOYSA-N 255.256 2.048 0 1 CEAF N=C(N)c1ccc2nc(Cc3cc(N)ccc3F)[nH]c2c1 587140768 FHCHDFCEDZJQTR-UHFFFAOYSA-N 283.310 2.159 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@@H](C)N(C)C1)O2 587396261 RFNVEAKJJSXDKH-BMIGLBTASA-N 260.337 2.005 0 1 CEAF Nc1cc(F)c(-c2nc3cccc(O)c3[nH]2)cc1N 587137210 TYBWVRFLOBVVQC-UHFFFAOYSA-N 258.256 2.239 0 1 CEAF C[C@H](Cc1nc2cc3c(cc2[nH]1)OCCCO3)N(C)C 587189565 CSTIYPNFQXJUQE-SNVBAGLBSA-N 275.352 2.217 0 1 CEAF Oc1cccc([C@@H](O)c2nc3cc4cn[nH]c4cc3[nH]2)c1 586889643 GOQNOISVBCCWBS-CQSZACIVSA-N 280.287 2.227 0 1 CEAF Cc1ccc(-n2[nH]c(C)c(CCC(=O)O)c2=O)c(C)c1 958527450 LQFMSUYQRPDBJK-UHFFFAOYSA-N 274.320 2.108 0 1 CEAF CCc1nc(C)c([C@@H]2NCCc3c(C(=O)O)cccc32)[nH]1 963120914 HXALKGUGMXUSIR-OAHLLOKOSA-N 285.347 2.214 0 1 CEAF COC(=O)[C@H]1CSC[C@@]12NCCc1cccc(Cl)c12 963381252 SLWYLZMWIWEJLO-QMTHXVAHSA-N 297.807 2.217 0 1 CEAF O=C1c2ccccc2N[C@@H]2[C@H](O)c3ccccc3N12 1655209 JQCPIZLOHIHHFG-KGLIPLIRSA-N 252.273 2.132 0 1 CEAF CN(C)C(=O)c1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2 100965335 OLZPMHPUFDDNQS-LCYFTJDESA-N 281.315 2.209 0 1 CEAF C[C@@]12CO[C@](C)(O1)[C@]13C[C@H]2CC[C@]1(C)CC[C@H]3O 104357682 LKEZYVLTHMLNIH-LACSLYJWSA-N 252.354 2.469 0 1 CEAF in-man O=C1NC(=O)[C@]2(CCOc3c(-c4ccccc4)cccc32)N1 26479110 YOKWLJMQDFBYCL-QGZVFWFLSA-N 294.310 2.171 0 1 CEAF C=Cc1ccc(NC(=O)[C@H]2[C@H](C(=O)O)[C@@H]3CC[C@H]2O3)cc1 64503947 FWKXRLRFSYNHNT-XJFOESAGSA-N 287.315 2.146 0 1 CEAF Cc1c(Cn2ccnc2)n(C)c2ccc(C(=O)O)cc12 29400856 MMLBTGWLFUJNGP-UHFFFAOYSA-N 269.304 2.430 0 1 CEAF CC(C)(O)[C@@]12CC[C@](C)(O)[C@H]3CC[C@@](C)(O1)[C@H]3C2 2356641245 JVGWZOWLUZFMHN-RCZQDCHWSA-N 254.370 2.246 0 1 CEAF CC(=O)O[C@@H]1C[C@]2(C)[C@@H]3C[C@](C)(CO)C[C@@H]3C[C@@](C)(O)[C@@H]12 2356722357 FISMSZAHUNMKHS-GHLYRHEWSA-N 296.407 2.124 0 1 CEAF C=CC=C[C@@H]1OC[C@@H](CCC(=O)OCCCC)[C@H]1O 2356868167 WYYLJWBCCQEOQG-VNHYZAJKSA-N 268.353 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CC1(C)C[C@@H]2[C@@H]1CC[C@@]1(C)O[C@@]2(CO)CC[C@@H]1O 2356384366 HDEDHTVUKLACPT-SZWZKDINSA-N 254.370 2.104 0 1 CEAF COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1CC1CCCCC1 8679964 ZWLNBYWWGZZDEZ-FZKCQIBNSA-N 295.423 2.344 0 1 CEAF O=C(O)c1cc2c(s1)CC[C@@H](Cn1ccnc1)C2 28259491 YLSJYNPDOZAUON-SECBINFHSA-N 262.334 2.448 0 1 CEAF CN[C@H](c1ccc(O)cc1)[C@H](NC)c1ccc(O)cc1 27981846 YFWJTKAYAWXCGH-HZPDHXFCSA-N 272.348 2.319 0 1 CEAF Cc1ccc2cnc(-c3cccc(CN)c3)nc2n1 28826501 RRNRTUZTSCSSHD-UHFFFAOYSA-N 250.305 2.459 0 1 CEAF Nc1nc(N)nc(-c2cccc(SC(F)(F)F)c2)n1 27518463 RMOAECPKQODLIO-UHFFFAOYSA-N 287.270 2.315 0 1 CEAF CC1=CC[C@]2(C)C[C@H](O)[C@@](O)(C(C)(C)O)[C@H]2CC1 2356797704 OIQDRCFPGRCOGU-DDHJSBNISA-N 254.370 2.006 0 1 CEAF CC1(C)CC(=O)N(Nc2cccc(Cl)c2)C1=O 40424965 HWAJSNLNBDIMND-UHFFFAOYSA-N 252.701 2.452 0 1 CEAF Nc1oncc1C(=O)Nc1nc2ccccc2s1 45285061 QBPCMAIOFYFHIL-UHFFFAOYSA-N 260.278 2.119 0 1 CEAF COC(=O)c1cccc(Nc2ccccc2C(N)=O)c1 95573111 KOJXHKPXLXFXRQ-UHFFFAOYSA-N 270.288 2.316 0 1 CEAF C[C@@H](F)[C@@H](N)c1nc2ccc(Br)nc2[nH]1 587126031 VFOSKYFEZGPULB-CLZZGJSISA-N 273.109 2.078 0 1 CEAF CN(C)c1ncccc1-c1nc2cc(CO)ccc2[nH]1 587195461 HUHZFABOKROHIU-UHFFFAOYSA-N 268.320 2.183 0 1 CEAF c1ccc(C[C@@H]2N[C@@H](c3nc4ncc[nH]c-4n3)CS2)cc1 587041706 OVKYBBULLJLPCP-VXGBXAGGSA-N 297.387 2.251 0 1 CEAF CCOC(=O)Cc1nc2ccc(SC)cc2[nH]1 587778837 VGABNISWYOUKDJ-UHFFFAOYSA-N 250.323 2.390 0 1 CEAF CC(C)(SCC(=O)O)c1nc2ccc(O)cc2[nH]1 586958475 DNKAXYRFNJWVHE-UHFFFAOYSA-N 266.322 2.321 0 1 CEAF O=C1CCc2cc3nc(-c4csc(O)n4)[nH]c3cc2N1 587018598 JKCJDNSAJJDPTL-UHFFFAOYSA-N 286.316 2.277 0 1 CEAF COCc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)no1 587395079 OEMPHGNSSFOJBA-CQSZACIVSA-N 288.303 2.418 0 1 CEAF CS(=O)(=O)/C=C\c1nc2ccc3c(c2[nH]1)CCCC3 586926317 NEUXZEJXSGMXCD-HJWRWDBZSA-N 276.361 2.457 0 1 CEAF CN1CCN(c2nccc3c2ncn3C2CCCC2)CC1 1772577309 PTGBPLRHJFQDTJ-UHFFFAOYSA-N 285.395 2.298 0 1 CEAF CCCNC(=O)N1[C@H]2CC[C@@H]1CC(O)(c1cccnc1)C2 13116583 ZAUMOTUQYBQDCY-MZBDJJRSSA-N 289.379 2.016 0 1 CEAF 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283.287 2.497 0 1 CEAF CNC(=O)[C@H]1C[C@H]1c1nc2cccc(C(F)(F)F)c2[nH]1 587235076 KQALWTYTSINGCZ-RQJHMYQMSA-N 283.253 2.431 0 1 CEAF CCc1c(O)cc2c(=O)oc(C)c(C)c(=O)c2c1OC 1857596019 KOBYSMRQNLEKKR-UHFFFAOYSA-N 276.288 2.047 0 1 CEAF c1cncc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)c1 13560667 ZQTBZBWXRRYDBT-UHFFFAOYSA-N 293.374 2.280 0 1 CEAF CCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)C(F)(F)F 206037108 SFESXXXJZDHIED-VUHVRTRXSA-N 281.274 2.199 0 3 CEAF CN1CC[C@H](C(=O)c2cncc(-c3cccc(O)c3)c2)C1=O 205754260 BNINGMUVJUWNSV-OAHLLOKOSA-N 296.326 2.115 0 1 CEAF COc1ccccc1-n1nc(C(=O)O)c2ccccc2c1=O 109889 BRMXGTAAUOVIPT-UHFFFAOYSA-N 296.282 2.093 0 3 CEAF C[C@@H]1CCc2nc(S(C)(=O)=O)nc(C(F)(F)F)c2C1 3896303 VNTYXWFNWCVASY-ZCFIWIBFSA-N 294.298 2.024 0 3 CEAF N=C(NC(=N)NC1CCCC1)Nc1ccc(F)cc1F 1911576652 WLHCLCZBHJXQFG-UHFFFAOYSA-N 281.310 2.368 0 1 CEAF O=C(NC12CC3CC(CC(C3)C1)C2)n1cnc2cncnc21 6019255 JLWYRZCZPSCZMA-UHFFFAOYSA-N 297.362 2.353 0 1 CEAF COc1ccc(Nc2cccc(NCCO)n2)cc1 103297705 RXAVFGDRWOFIDL-UHFFFAOYSA-N 259.309 2.238 0 1 CEAF O=C(O)Cc1ccc(NC(=S)c2ccccn2)cc1 26993517 LJBYYNZPAZCZDH-UHFFFAOYSA-N 272.329 2.496 0 1 CEAF CCN(CC)c1nc2cc(Cl)c(N)cc2nc1N 115765013 BPNLPVQTEVQJKT-UHFFFAOYSA-N 265.748 2.294 0 1 CEAF CCCOc1ccc2[nH]cc([C@@H](CN)C(=O)OC)c2c1 27850754 WLTGZVLTOBBIJW-GFCCVEGCSA-N 276.336 2.172 0 1 CEAF Clc1ccc(Cl)c2c1CCN(CC1=NCCN1)C2 27708020 ZHCFYFJMXDMTDA-UHFFFAOYSA-N 284.190 2.353 0 1 CEAF COc1ccc2c(c1)CC[C@H]1N=C(NC(C)=O)C[C@@H]21 26261340 VIRPGLKOCYEUMR-UONOGXRCSA-N 258.321 2.032 0 1 CEAF OCCn1ncc2c(SCc3ccccc3)ncnc21 28894531 VTEJVJSZESCEMN-UHFFFAOYSA-N 286.360 2.111 0 1 CEAF C[C@@H](O)/C=C\C[C@H]1C(=O)CC[C@@H]1CCCC(=O)O 198987493 PXFGJCCEZSDTQK-RBVPNNQXSA-N 254.326 2.164 0 1 CEAF CCOC(=O)C1=NO[C@@H](c2ccc(-c3ncon3)cc2)C1 40918313 FHGPAOXPOKNPJW-GFCCVEGCSA-N 287.275 2.117 0 1 CEAF O=C(O)CNC(=O)c1coc(-c2ccc3ccccc3c2)n1 82084826 AGQRHGARZQREAC-UHFFFAOYSA-N 296.282 2.309 0 1 CEAF C[C@@H]1[C@@H]2C(=O)CC[C@]3(C=CC[C@@H](C)[C@]23C)O[C@H]1O 238731696 FWWRXBATPXVGGD-ORIIPUBOSA-N 250.338 2.291 0 1 CEAF C[C@@H]1CC(=O)[C@@]23CCCN4CCC[C@@]2(C4)C(=O)C[C@@H]3C1 257541884 SJIMDGIDDDGXLI-CLROSIBMSA-N 275.392 2.437 0 1 CEAF O=C(c1ccc(F)cc1)N1CCN2C(=O)c3ccccc3[C@H]12 299860723 HAFPMWMEAQTFQI-OAHLLOKOSA-N 296.301 2.436 0 1 CEAF Cc1nc(O)c2nc(-c3ccc(C(=O)O)cc3)sc2n1 299858324 GILDFWZQFFEPOC-UHFFFAOYSA-N 287.300 2.466 0 1 CEAF CC[C@@]1(CC(=O)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442763 LKFJZTMRGVPKHH-BZNIZROVSA-N 290.315 2.155 0 1 CEAF COC(=O)C1([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)CC1 587401349 WMAOSBIZWDMCFW-OAHLLOKOSA-N 289.331 2.254 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCN3CCC[C@H]31)O2 587394810 JWOIHSMNSJXZIC-GOEBONIOSA-N 272.348 2.149 0 1 CEAF COc1cc2c3c(c1)O[C@H]([C@@H]1CCCCO1)[C@@H](C2)C3=O 587456680 XISPSCIWHAGGQA-MKBNYLNASA-N 274.316 2.380 0 1 CEAF COC(=O)/C(=C/c1ccc(F)cc1)CSC(=N)N 1772575313 RWUZDMGHBIEOML-RMKNXTFCSA-N 268.313 2.009 0 1 CEAF CCCN(CCC)[C@@H]1CCn2ccc(CO)c2C1 13642097 XBHUNPOHYIWVNE-CQSZACIVSA-N 250.386 2.417 0 1 CEAF CC1=C[C@@H]2O[C@]3(CO)CC(=O)C[C@@]3(C)[C@@]2(C)CC1 14854744 JJBMWLFFOIHRLZ-AJNGGQMLSA-N 250.338 2.232 0 1 CEAF endogenous,in-man COc1c2c(nc3ccccc13)OC(C)(C)[C@@H](O)C2 15252843 SQJURFQZMPUMRB-LBPRGKRZSA-N 259.305 2.318 0 1 CEAF FC(F)(F)c1ccc2cc(-c3nn[nH]n3)cnc2c1 169332880 WCWVTINVYJFSGV-UHFFFAOYSA-N 265.198 2.434 0 1 CEAF C[C@@]12CC[C@H]3C[C@@]1([C@H](O)CC2)[C@]1(C)OC[C@]3(C)O1 104357687 LKEZYVLTHMLNIH-HGPDSQILSA-N 252.354 2.469 0 1 CEAF in-man CN1[C@H]2CC=C(CO)[C@H]1Cc1c2n(C)c2ccccc12 102855867 XSQRBYUXHZZIER-JKSUJKDBSA-N 268.360 2.398 0 1 CEAF O=C1NCC2(CCN(CCc3c[nH]c4ccccc34)CC2)O1 28759691 RAZDWOMOWLCHDD-UHFFFAOYSA-N 299.374 2.285 0 1 CEAF O=C(O)CC1=C(c2ccc3ccccc3c2)CN[C@@H]1C(=O)O 27871754 RSJQHWZXAQRYIG-INIZCTEOSA-N 297.310 2.125 0 1 CEAF CC(=O)N(C)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1 29215177 RFXOKPFFEQPEQK-ZBFHGGJFSA-N 258.365 2.227 0 1 CEAF c1cncc(CN[C@H]2[C@@H]3[C@H]4C[C@@H]5[C@H]6[C@H](C[C@H]53)[C@@H]2[C@H]46)c1 101700062 CNPQMMDLXZBMLB-YSNPFZGUSA-N 252.361 2.318 0 1 CEAF CC(C)(O)C1=C[C@@H]2[C@H](CC[C@]2(C)O)[C@](C)(O)CC1 2356454214 CORLUEPXSCSWOJ-MXYBEHONSA-N 254.370 2.006 0 1 CEAF Cc1cnc(-c2cc(O)cc(O)c2)c2c1CC[C@H]2O 2356462777 DSRKIBHIKLYUOK-CYBMUJFWSA-N 257.289 2.448 0 1 CEAF CNC(=O)[C@@H]1Cc2c(-c3ccc(Cl)cc3)ccnc2O1 61930688 LVWBZWGUEMUVLG-ZDUSSCGKSA-N 288.734 2.452 0 3 CEAF CCOC(=O)[C@@]1(C)CCN1C(=O)c1cc(C)oc1C 61930532 ZSQAUZIEXPLHIZ-CQSZACIVSA-N 265.309 2.064 0 3 CEAF CCC=C(C)[C@H](O)[C@@H](C)C(=O)N1C(=O)OC[C@@H]1C(C)C 2356700476 OBJXAEGORIWYBZ-UPJWGTAASA-N 283.368 2.343 0 1 CEAF CC(C)=CCC[C@](C)(O)[C@H]1[C@H](C)[C@@](C)(O)C[C@H]1O 2356848425 PEQRNFISRBKXOW-AICCOOGYSA-N 256.386 2.252 0 1 CEAF COC(=O)c1cn2c(n1)COc1ccc(Cl)cc1-2 34216298 DRQHQISCTYWTSD-UHFFFAOYSA-N 264.668 2.205 0 1 CEAF Cc1c(NC2CC2)nc(C2CC2)nc1N1CCC(O)CC1 34802233 LAQMMOXBFGQUFY-UHFFFAOYSA-N 288.395 2.198 0 1 CEAF NC(=O)N1CCCc2cc(-c3cncc(F)c3)cnc21 221435290 QVNNEPVCHKGKEX-UHFFFAOYSA-N 272.283 2.114 0 1 CEAF C/C(=C/C=C/C=C/Cc1cnco1)[C@H](O)C(C)(C)C(N)=O 85599506 MRTUFVRJHFZVOT-IMXCQVRQSA-N 290.363 2.148 0 1 CEAF NC(=O)c1cnn(-c2cccc3nc(O)ccc23)c1C1CC1 299854229 WJFRAOUSUPZNTD-UHFFFAOYSA-N 294.314 2.102 0 1 CEAF O=C1C[C@@H](Sc2c(F)c(F)c(F)c(F)c2F)N1 299871610 YWBQNXDQOIXGKU-GSVOUGTGSA-N 269.194 2.320 0 1 CEAF N=c1[nH]c2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)nc-2c(Cl)[nH]1 587967050 LHCBHJFGHLWCKP-RRKCRQDMSA-N 261.716 2.050 0 1 CEAF Cn1nccc1C(=O)n1nc2cc1Oc1ccc(F)cc1-2 587875208 HTHNXLHQNJBGLW-UHFFFAOYSA-N 284.250 2.217 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)Cc1ccc(F)cc1C3 587369502 JOIQVUGZVXXCNF-UHFFFAOYSA-N 283.262 2.070 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(C[C@@H](C)C(=O)O)[C@@H](C2)C3=O 587447359 QUQROMSNDOKROE-OGOZKOCGSA-N 290.315 2.312 0 1 CEAF Oc1nc(O)c2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2n1 586891635 SECOYZJIDCBCRR-QTOGRPEHSA-N 286.335 2.232 0 1 CEAF Cc1ccnc2[nH]c([C@@H](C)NC(=O)CC(F)(F)F)nc12 587094409 RMSMMSKEPILSQG-SSDOTTSWSA-N 286.257 2.396 0 1 CEAF Cc1nc2nc(O)nc(O)c2cc1Cc1cccc(F)c1 587368479 QXNPHLLKFNDTLM-UHFFFAOYSA-N 285.278 2.474 0 1 CEAF OC1(c2nc3ccc(Br)cc3[nH]2)CCOCC1 586912315 CBBQPBNKPBUIGU-UHFFFAOYSA-N 297.152 2.323 0 1 CEAF COc1nccc2nc([C@]3(N)C[C@H]3c3ccccc3F)[nH]c12 587153837 AMPAUFSCOGNNSF-QFYYESIMSA-N 298.321 2.447 0 1 CEAF O=C1Oc2cc(O)ccc2C(=O)[C@@H]1c1ccccc1 957820240 PKNZHDPWMMSNIR-ZDUSSCGKSA-N 254.241 2.278 0 1 CEAF Oc1nnc2c(NCCc3ccncc3)cc(Cl)cn12 1772579482 VVKXMLXZXWCJDP-UHFFFAOYSA-N 289.726 2.138 0 1 CEAF CC(=O)Nc1cc2nc3n(c2cc1C)CC[C@H]3OC(C)=O 5552994 XJIYXDYOCFOWKR-CQSZACIVSA-N 287.319 2.311 0 1 CEAF COc1nccc2c(-c3cccc(F)c3)nc(N)nc12 169327224 JBMMWLJLMKLXNU-UHFFFAOYSA-N 270.267 2.422 0 1 CEAF O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1ccc2ncsc2c1 3816358 BBHOTKRCKZTVKM-ZYHUDNBSSA-N 287.388 2.120 0 1 CEAF CN1CCC2(CC1)O[C@](C)(c1ccccc1)CC2=O 26281885 WZIBKGXIIAHOGG-HNNXBMFYSA-N 259.349 2.356 0 1 CEAF CC(C)CNC1=C[C@@H]2NC(=O)C=C(C(F)(F)F)[C@H]2C=C1 101108336 SASHGXYHGZNOCU-PWSUYJOCSA-N 286.297 2.289 0 1 CEAF Cc1noc(C)c1Cn1cc(NC(=O)c2ccccn2)cn1 115730111 RVMXKNHJQAOWLC-UHFFFAOYSA-N 297.318 2.184 0 1 CEAF COc1ccccc1COc1cccc2nc(N)nc(N)c12 28971289 SVEQCXRVXAYAOK-UHFFFAOYSA-N 296.330 2.382 0 1 CEAF CN(C(N)=O)[C@@H]1c2ccccc2Oc2ncccc21 28005891 AREDEXPEDBGLAA-GFCCVEGCSA-N 255.277 2.287 0 1 CEAF CC(C)[C@]1(O)C=C2[C@H](CC[C@@]2(C)O)[C@@](C)(O)CC1 2356464730 AWHFDICMLWAOHN-PMOUVXMZSA-N 254.370 2.006 0 1 CEAF CN1CCCC[C@@]1(C)C(=O)NCc1ccc(F)cc1 61903641 DFKIIWVIQOPOAO-HNNXBMFYSA-N 264.344 2.316 0 3 CEAF CC(C)(CCCS(=O)(=O)O)N(Cl)Cl 40874258 BLYSCLCVSXAFKF-UHFFFAOYSA-N 250.147 2.043 0 1 CEAF c1ccc(-c2ccc3nnc(-c4cnccn4)n3n2)cc1 82060430 FSYXGVLOOSPLIE-UHFFFAOYSA-N 274.287 2.248 0 1 CEAF CC(C)N1CCCC[C@H](NC(=O)c2cccs2)C1=O 199719117 PIKJCIAFOQXTTD-NSHDSACASA-N 280.393 2.267 0 3 CEAF NC(=O)/C=C1/CCc2ccc(Br)cc21 149674736 CCYUBTBZGXLMCO-YVMONPNESA-N 252.111 2.264 0 1 CEAF Cn1c(=O)n(CC2CCCCC2)c(=O)c2ccccc21 95563936 CWYGQEVOPHYNMZ-UHFFFAOYSA-N 272.348 2.281 0 1 CEAF c1cnc(N2C[C@H]3CCC[C@@H](CN4CCCC4)[C@H]3C2)nc1 96090766 MYCPZKRETXCWLJ-ARFHVFGLSA-N 286.423 2.425 0 1 CEAF O=C1O[C@@H](c2ccc(O)cc2)[C@@H](O)c2cccc(O)c21 95912071 PFOKGIAXVOOEFR-KBPBESRZSA-N 272.256 2.043 0 1 CEAF biogenic,in-vitro CC(=O)O[C@]12CCCCC[C@@H]1[C@]1(O)[C@H](O)CCCC[C@@H]21 254076734 KLSOYLIJHFMGMW-AALSBFMBSA-N 282.380 2.164 0 1 CEAF O=C1NN(c2cccc3cccnc23)C(=O)[C@H]2CCCC[C@H]12 618011854 BTBNNWCNWFLHGY-STQMWFEESA-N 295.342 2.419 0 1 CEAF OCCNc1ncnc2ccc(-c3cncs3)cc12 299852673 WAIGMRDWHSXRKD-UHFFFAOYSA-N 272.333 2.158 0 1 CEAF COc1ccccc1C(=O)NC(=O)NC1CCCCC1 299863389 LBYPSXYPULUOSC-UHFFFAOYSA-N 276.336 2.467 0 1 CEAF CNC(=O)OCC[C@H](C)N(C)CCc1ccccc1 473089319 RCAMFZAJXYGQOE-ZDUSSCGKSA-N 264.369 2.296 0 1 CEAF O=C1COc2cccc(SC3(C(=O)O)CCC3)c2N1 653808384 MXFSJWGMHOMNRE-UHFFFAOYSA-N 279.317 2.117 0 1 CEAF CC(=O)OC1CC2(CC(=O)c3cc(C)cc(N)c3O2)C1 587403395 LRDWZJZIQIEYNW-UHFFFAOYSA-N 275.304 2.007 0 1 CEAF Oc1nncc2nc([C@@H]3Cc4cc(Cl)ccc4O3)[nH]c12 587079297 CDZZHNWUICICEG-JTQLQIEISA-N 288.694 2.388 0 1 CEAF COC(=O)C[C@H](C)Cc1nc2cc(Cl)ncc2[nH]1 587783625 XOQYQBUEBJVUBH-SSDOTTSWSA-N 267.716 2.353 0 1 CEAF N[C@H]1CC[C@@H]1c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587246775 NLJMBCVYPSCVSK-IMJSIDKUSA-N 291.664 2.181 0 1 CEAF C=C(NC(C)=O)c1nc2ccc(OC(C)C)cc2[nH]1 587203347 LXUBCWQHTRGJFZ-UHFFFAOYSA-N 259.309 2.457 0 1 CEAF CNC(=O)[C@H]1C[C@@H]1c1nc2ccc(OC(C)C)cc2[nH]1 587235605 OVNAJPRCXXMJCW-QWRGUYRKSA-N 273.336 2.200 0 1 CEAF COc1cc2nc([C@H]3CC[C@@H]3N)[nH]c2cc1Cl 587247300 YHNPXNQJTUVUBJ-XPUUQOCRSA-N 251.717 2.430 0 1 CEAF O=C(O)c1cc(F)cc2nc(-c3csc(O)n3)[nH]c12 587017791 PHRRQYCRULPTEM-UHFFFAOYSA-N 279.252 2.229 0 1 CEAF CCCn1c(=O)c2[nH]c([C@H](C)CC)nc2n(CCC)c1=O 12405325 YCCHHAFZTHOIHV-SNVBAGLBSA-N 292.383 2.220 0 1 CEAF Cc1cc(O)c(C(=O)c2c(O)cccc2O)c(C(=O)O)c1 14814544 UMNWQJSVQOCNEM-UHFFFAOYSA-N 288.255 2.041 0 1 CEAF in-vitro C[C@H]1C[C@@H](C)C[C@](C)(O)[C@@H](C)[C@@H]1c1c(O)ccn(O)c1=O 169639295 JVLHJPCKGYNVAQ-WFEKMPBRSA-N 295.379 2.328 0 1 CEAF Oc1cc(Sc2nnc[nH]2)c(O)n1-c1ccccc1 169691930 DNFGECCZRZRWLJ-UHFFFAOYSA-N 274.305 2.158 0 1 CEAF O=C1NCCN(c2cccc(-c3ccsc3)c2)N1 13759115 NYBPIWZEYFBIRC-UHFFFAOYSA-N 259.334 2.449 0 1 CEAF CN1[C@H]2CCC[C@@H]1CC(NC(=O)c1cnn3ccccc13)C2 8331 OPLIAUWCJLGFEH-AGUYFDCRSA-N 298.390 2.079 0 1 CEAF O=C1Nc2ccccc2/C1=C\c1n[nH]c2ccccc2c1=O 103287344 VOMIZFVKXYVQPM-FMIVXFBMSA-N 289.294 2.416 0 1 CEAF O[C@@H]1CN([C@@H]2CCCC[C@@H]2O)CC[C@@H]1c1ccccc1 58485829 AEJPSRCZMAVQAQ-WCXIOVBPSA-N 275.392 2.140 0 1 CEAF CCn1cc(O)[nH]/c1=N\C(=O)Nc1cccc(Cl)c1 28570845 XTMHABCKCABPRE-UHFFFAOYSA-N 280.715 2.328 0 1 CEAF O[C@]12c3ccccc3[C@H]1CCCC[C@@H]2N1CCOCC1 31851945 XNHVAOFTRMYYNB-IXDOHACOSA-N 273.376 2.246 0 1 CEAF C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)[C@@]21C=C(CO)CC1 2356584861 VFSNSHDSAKLQJT-LNIFFDGFSA-N 250.338 2.293 0 1 CEAF O=c1sn(-c2ccccc2)c(=O)n1-c1ccc(F)cc1 38602141 JBRAIZCELARRPY-UHFFFAOYSA-N 288.303 2.189 0 1 CEAF O=C(N[C@@H]1CCc2ccccc21)[C@@H]1COc2ncccc21 213096972 VBZWZWLSSSMRTJ-HUUCEWRRSA-N 280.327 2.361 0 1 CEAF COc1ccc(N)c(-c2ccc(C(=O)NC3CC3)[nH]2)c1 43079591 VWMKDFUAGUOHNF-UHFFFAOYSA-N 271.320 2.165 0 1 CEAF N=C(N)NCCN(Cc1ccccc1)c1ccccc1 45226935 UPNBOYQMIPELOP-UHFFFAOYSA-N 268.364 2.176 0 1 CEAF COc1ccc(C2=NNC(=O)C2(C)C)c2cc(C3CC3)nn12 84687166 FBBVWKSZBRMYOX-UHFFFAOYSA-N 298.346 2.080 0 1 CEAF COC1(OC)[C@]2(Cl)CC[C@]1(Cl)[C@@H](OC(C)=O)C2 195509833 SNARFCHDDVFFME-GUBZILKMSA-N 283.151 2.060 0 1 CEAF Cc1ccncc1N1CCN(c2ccc3nccn3c2)C1=O 147312824 ZXBYUHDJVRRKCS-UHFFFAOYSA-N 293.330 2.484 0 1 CEAF CC1=C2[C@@H](O)[C@](O)(C(C)C)CC[C@@]2(C)CC[C@H]1O 238753075 XNRRCQLWFXYNAM-NMFUWQPSSA-N 254.370 2.006 0 1 CEAF NC(=O)Nc1cc(CCc2ccc(F)cc2)ccn1 141280079 KCLFVMWSWSUFAD-UHFFFAOYSA-N 259.284 2.497 0 1 CEAF O=c1[nH]nc(NCCN2CCCCC2)cc1-c1ccccc1 95604953 ZOXMRNGTWNLXOH-UHFFFAOYSA-N 298.390 2.335 0 1 CEAF C=CC(=O)Nc1ccc(-c2nc3ncncc3[nH]2)cc1 587245175 ZMXDVKKFYUSXTE-UHFFFAOYSA-N 265.276 2.144 0 1 CEAF CC(=O)N[C@H](Cc1nc2ncc[nH]c-2n1)c1ccc(C)cc1 587217468 WUDSOIVFAZFMCV-CYBMUJFWSA-N 295.346 2.033 0 1 CEAF COC(=O)c1ccnc2[nH]c(-c3cccc(OC)c3O)nc12 587785662 DZLRUKSTDYJMGE-UHFFFAOYSA-N 299.286 2.126 0 1 CEAF COc1nccc2nc(-c3cccc(CO)c3)[nH]c12 586895123 PTXQHPYDVPUACD-UHFFFAOYSA-N 255.277 2.126 0 1 CEAF CC(C)c1nn(C)c2c1C1(CCC(C)(O)CC1)NCC2 962915357 VKWKUEWAFIDDCR-UHFFFAOYSA-N 277.412 2.210 0 1 CEAF Fc1cccc(-n2cc(NCCN3CCCCC3)nn2)c1 209677272 XKLFAHZMALMKGF-UHFFFAOYSA-N 289.358 2.304 0 1 CEAF Cc1cc(C)nc(NN/C=C2\C=NN=C2c2ccccc2)n1 13119175 NINSBSHFULRQOP-GXDHUFHOSA-N 292.346 2.383 0 3 CEAF CC(=O)Nc1nc(N)nc(OCC2CCCCC2)c1N=O 13487061 DVNKZISNLAJRSK-UHFFFAOYSA-N 293.327 2.374 0 1 CEAF CCn1nccc1CNc1cnc2[nH]c(C(=O)OC)cc2c1 205522443 KENHMYXWDPBTAU-UHFFFAOYSA-N 299.334 2.178 0 1 CEAF O[C@]1(c2ccc(C3OCCCO3)cc2)CN2CCC1CC2 26744663 YXISPSZRYQWDQP-KRWDZBQOSA-N 289.375 2.035 0 1 CEAF CCSc1nn2c(=O)c3ccccc3nc2s1 366790 ANBICWUKCFLASK-UHFFFAOYSA-N 263.347 2.416 0 3 CEAF O[C@H]1O[C@H](c2ccc[nH]2)C(F)(F)C(F)(F)C1(F)F 1654476 MWHKDGHGGMZVKU-RITPCOANSA-N 275.148 2.310 0 1 CEAF Cc1ccc2nnn(CCCCCn3ccnc3)c(=O)c2c1 26381150 LDTPCIUWCUBADW-UHFFFAOYSA-N 297.362 2.167 0 1 CEAF O=C(Nc1cnc2[nH]ccc2n1)NC1CCCCC1 118757422 ZWDOCPOQXVFFAP-UHFFFAOYSA-N 259.313 2.412 0 1 CEAF CCCNC1=C[C@@H]2NC(=O)C=C(C(F)(F)F)[C@H]2C=C1C 101109811 JDJJAMWOVKXUFS-SKDRFNHKSA-N 286.297 2.433 0 1 CEAF CCCOc1nsnc1C1=C[C@@H](C)CN(C)C1 26281861 DPTQXCDOSIYNAE-SECBINFHSA-N 253.371 2.292 0 1 CEAF Cc1cc(N(C)C)n2nc(Cc3ccccc3)nc2n1 21173809 LPZUVHHZSCTGQN-UHFFFAOYSA-N 267.336 2.090 0 1 CEAF CSCC(=O)N1CCS[C@@H]1COc1ccccc1O 27559722 DHWWSZKPGBDKMU-CYBMUJFWSA-N 299.417 2.036 0 1 CEAF O=c1[nH]c2c(n1-c1nc3cc(F)ccc3o1)CCCC2 26655241 JNWDOTPNEZYWGO-UHFFFAOYSA-N 273.267 2.325 0 1 CEAF O=C1C(Cl)=C(Cl)C(=O)N1c1ccnc(Cl)c1 64587543 DXIXOFKBARAUGN-UHFFFAOYSA-N 277.494 2.297 0 1 CEAF CC(=O)CC[C@H](C(C)C)[C@H]1[C@@H]2C[C@H](O)[C@](C)(O)[C@@H]21 238764952 PPRCOGDWNFLANH-XZBVAUNFSA-N 254.370 2.006 0 1 CEAF Cc1cc(C)c(N2C(=O)[C@H]3[C@H]4C=C[C@@](C)(O4)[C@@H]3C2=O)c(C)c1 248082037 JDDADNDKQUJNJU-KHSSZTOVSA-N 297.354 2.445 0 1 CEAF Cc1ccc(-c2cccc3c2CC(=O)[C@H](N)CC3)cn1 473083691 PGQWFILTWRKBHC-MRXNPFEDSA-N 266.344 2.442 0 1 CEAF O=C(NCCn1cccc1)[C@H](c1ccccc1)N1CCCC1 299850130 APBMPPDEUHZANO-KRWDZBQOSA-N 297.402 2.441 0 1 CEAF N=c1[nH]ccc2[nH]c(-c3cccc(OCC(F)F)n3)nc12 587129489 LIYGIWDAAVAQEO-UHFFFAOYSA-N 291.261 2.076 0 1 CEAF CC1(C)OC(=O)C[C@@H]1c1nc2cc3c(cc2[nH]1)OCO3 586906521 DYQOMIUHDAZSOM-SSDOTTSWSA-N 274.276 2.101 0 1 CEAF COc1cncc([C@]2(C)NCCc3nc4ccccn4c32)c1 962991248 UOBBSRVOGOEJNY-KRWDZBQOSA-N 294.358 2.147 0 1 CEAF CC(=O)O[C@@H]1C[C@@H]2CC[C@H]([C@@H]1[C@H](O)c1ccccc1)N2C 5857620 RNAIYSUVIULACI-JZAWBGDQSA-N 289.375 2.134 0 1 CEAF in-vitro CC1(C)[C@H](O)CC[C@]23CO[C@@H]4OCC(=CC[C@@H]12)[C@@H]43 14586892 DJJQAEJJUDCQHY-KBRXKUPHSA-N 250.338 2.103 0 1 CEAF endogenous,in-man COc1c(O)cc2c3c1-c1ccccc1[C@@H](O)[C@@H]3NCC2 14635274 QDXOCDFPAQQYKD-HZPDHXFCSA-N 283.327 2.302 0 1 CEAF endogenous,in-man c1cncc(-c2noc(C[C@H]3CN4CCC3CC4)n2)c1 1857557084 WENHBQBCXLCTLT-ZDUSSCGKSA-N 270.336 2.016 0 1 CEAF COc1sc(C(N)=O)c2c1-c1sncc1CC2 584648805 PJGCBELMRGKAMA-UHFFFAOYSA-N 266.347 2.078 0 1 CEAF O[C@@H]1c2cc(F)ccc2S[C@@H]1Cn1ccnc1 27408413 VRZCXAGHGHPWSB-VXGBXAGGSA-N 250.298 2.230 0 1 CEAF Cn1ccnc1Sc1cnc(N)nc1-c1ccccc1O 29128126 NKRHGSPGVVCATQ-UHFFFAOYSA-N 299.359 2.316 0 1 CEAF CC=C1C[C@H]2C=Nc3cc(O)c(OC)cc3C(=O)N2C1 2356594936 MQCBKXNWUKLOOH-JTQLQIEISA-N 272.304 2.278 0 1 CEAF CO[C@@H]1C2=C(C)C(=O)O[C@@H]2C[C@]2(O)CCC[C@H](C)[C@@]12C 2356759149 MKDYKYCCPUFIBU-BRFFWWRUSA-N 280.364 2.204 0 1 CEAF CC(C)CC1=NS(=O)(=O)c2cc(F)ccc2N1 71329792 NKLBCCWLJKDWNY-UHFFFAOYSA-N 256.302 2.385 0 1 CEAF Nc1cc(F)ccc1NC(=O)c1ccc2c(c1)CC(=O)N2 212352615 VHEIIOIRXREBNO-UHFFFAOYSA-N 285.278 2.155 0 1 CEAF COc1ccc(F)cc1CC[C@@H]1CC[C@H](CN)O1 40846536 CLSUYIGLXGEXLU-CHWSQXEVSA-N 253.317 2.273 0 1 CEAF CO[C@@]12C[C@@]3(C)[C@H](C)CC(=O)[C@@]3(C)[C@H](C)C1=CC(=O)O2 238758896 DIWPTTYPVHMQFU-DKQGAXAQSA-N 278.348 2.474 0 1 CEAF CCCCn1c2c(cc(C(N)=O)c1=O)CCCCCC2 96929214 XJMCBLAMFJBKFV-UHFFFAOYSA-N 276.380 2.406 0 1 CEAF O=[n+]1[nH]c2ccnn2c2cc(-c3ccccc3)ccc21 377811537 PQBDOZOSGDXEGR-UHFFFAOYSA-N 263.280 2.397 0 1 CEAF COc1cncc(N)c1-c1nc2c(Cl)nccc2[nH]1 587252987 WPYLOQLWGBSMJV-UHFFFAOYSA-N 275.699 2.264 0 1 CEAF COC(=O)C[C@H](C)Cc1nc2c(Cl)ccnc2[nH]1 587783177 HOZPJOMBABZWCZ-SSDOTTSWSA-N 267.716 2.353 0 1 CEAF FC(F)(F)c1cccnc1-c1nc2cnncc2[nH]1 587109568 YVBARAZQUCGWTE-UHFFFAOYSA-N 265.198 2.434 0 1 CEAF N=c1cc2nc(/C=C/c3ccccc3C(=O)O)[nH]c2c[nH]1 586879656 MKOAKZZNRIWWSL-AATRIKPKSA-N 280.287 2.239 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)-c1cccc(F)c1C3 587369950 RZNLRMXFPAIRGO-UHFFFAOYSA-N 269.235 2.146 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(C)n(C)n1)O2 587390014 FGDZWTRHTBIPJA-CQSZACIVSA-N 271.320 2.326 0 1 CEAF Nc1ccc(/C=C\c2nc3c(O)nc(S)nc3[nH]2)cc1 587251297 BJTLYKLZXBWHPS-UTCJRWHESA-N 285.332 2.100 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnc3ncccn13)O2 587394068 QCGWBHSBOCUREF-CQSZACIVSA-N 294.314 2.326 0 1 CEAF O=C(O)c1cccc(S(=O)(=O)[C@@H]2CC=CCC2)c1 1772643826 KLLMAVNAZJEDJD-LLVKDONJSA-N 266.318 2.267 0 1 CEAF Cc1c(NC2=NCCN2)cccc1-c1cccnc1 13487092 HTQFFDQCTTWUJV-UHFFFAOYSA-N 252.321 2.428 0 1 CEAF C[C@@H](O)[C@H]1CN=C(N)N1CCCCC1CCCCC1 13662231 WVILTAMGTFBLGN-TZMCWYRMSA-N 267.417 2.117 0 3 CEAF C[C@@H]1CN(c2cccc(-c3ccco3)c2)NC(=O)N1 13759116 RTUZBQMSFHNYES-SNVBAGLBSA-N 257.293 2.369 0 1 CEAF CCCNC(=O)C1=NN(C)[C@@H]2c3ccccc3SC[C@H]12 9857834 ODFAIXVSNJUUBC-BXUZGUMPSA-N 289.404 2.277 0 1 CEAF CCn1c2cc(Cl)c(OC)cc2c(=O)c2c(=O)o[nH]c21 100413010 ICKGZXSYHSVKJW-UHFFFAOYSA-N 294.694 2.118 0 1 CEAF CC1=C[C@@H]2C[C@@H]1[C@H]1C(=O)N(c3ccc(C(=O)O)cc3)C(=O)[C@H]21 100633794 BFZYKSUOVXOYEG-YXCITZCRSA-N 297.310 2.086 0 1 CEAF Cc1c(C(=O)O[C@@H](C)C(C)(C)C)cn2c1C(=O)NCC2 28570175 RMEVAKYCJNKNMF-JTQLQIEISA-N 278.352 2.131 0 1 CEAF CC[C@@H](C)C(NC(=O)[C@H](N)Cc1ccccc1)=C(O)O 69487670 OZCAGYSZBZXJMT-ZYHUDNBSSA-N 278.352 2.004 0 1 CEAF endogenous,in-vitro Cc1cnc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H](CC4)[C@H]3C2=O)s1 64475238 FTVZWBZOQAXNAV-LMLFDSFASA-N 274.345 2.153 0 1 CEAF COc1cc2c(cc1OC)C(c1ccccc1)=NCC(=O)N2 34051753 JPTWVKXRRJCVIB-UHFFFAOYSA-N 296.326 2.493 0 1 CEAF COc1ccc2c(c1O)CC[C@@H]1[C@]2(C)[C@H](O)CC[C@@]1(C)O 238762997 JENAOZFFOUZFKN-XOSAIJSUSA-N 292.375 2.127 0 1 CEAF Cl[Sn](Cl)(Cl)Cl 242498704 HPGGPRDJHPYFRM-UHFFFAOYSA-J 260.523 2.377 0 1 CEAF endogenous,in-man O=C1C[C@H](c2noc3ccccc23)C(=O)N1c1cccnc1 299827453 JQNPXUDMHRYRAS-GFCCVEGCSA-N 293.282 2.270 0 1 CEAF N=c1nc(O)c(-c2nc3cc4ccccc4cc3[nH]2)c[nH]1 587253238 FLZXXHAYBNNFAI-UHFFFAOYSA-N 277.287 2.291 0 1 CEAF COc1c(F)ccc(-c2nc3cccnc3[nH]2)c1N 587133378 PMNJHNRXSDPRSI-UHFFFAOYSA-N 258.256 2.355 0 1 CEAF COc1cc2c3c(c1)O[C@]1(CC[C@@H](C(=O)O)C1)[C@@H](C2)C3=O 587452333 SKFLAZQXIWADGC-OGOZKOCGSA-N 288.299 2.066 0 1 CEAF CSCC(C)(C)c1nc2ccc(C(N)=O)cc2[nH]1 586968275 BGFDBZPHBURFOO-UHFFFAOYSA-N 263.366 2.302 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)C[C@@H]3c1ccc(F)cc1 587369719 OCWQGSOSGHUZIM-SECBINFHSA-N 283.262 2.263 0 1 CEAF Oc1ncnc2[nH]c([C@@H]3Cc4ccccc4S3)nc12 587042732 LKFNIAFLYMHDHG-VIFPVBQESA-N 270.317 2.448 0 1 CEAF CC(C)OC[C@@]1(C)NCCc2c(C(=O)O)cccc21 963126016 VKKQSWYZSZDIMA-OAHLLOKOSA-N 263.337 2.171 0 1 CEAF CCOC(=O)c1c(C)oc2nccc(N3CCOCC3)c12 1857571475 AWIFCIDCKSFRFI-UHFFFAOYSA-N 290.319 2.150 0 1 CEAF CC(C)Cc1ccc([C@@H](C)C2(O)CS(=O)(=O)C2)cc1 1857753870 WHTJUEJBCMZSFC-GFCCVEGCSA-N 282.405 2.148 0 1 CEAF Cc1ccc(C(=O)Nc2ccc(C(=N)N)cc2)c(O)c1 13444408 DKYSPBYJPANYMD-UHFFFAOYSA-N 269.304 2.237 0 1 CEAF CCCN(CCC)[C@H]1Cc2cccc3c2N(C1)C(=O)CN3 13452279 AGDDFINMHZZBNF-AWEZNQCLSA-N 287.407 2.492 0 1 CEAF CC(=O)Oc1ccc(-n2c(O)c3c(c2O)[C@@H]2C=C[C@@H]3O2)cc1 169690178 GIUGFKJIETXMFY-RYUDHWBXSA-N 299.282 2.496 0 1 CEAF O=C1[C@@H](O)c2ccccc2O[C@H]1c1ccccc1O 169714694 ITWMNLFUWYQIPX-ZFWWWQNUSA-N 256.257 2.128 0 1 CEAF CCOCc1c(O)c(C)c(OC)c2c1[C@@H](OCC)OC2=O 205655588 IDCNOQYTQTXCHE-HNNXBMFYSA-N 296.319 2.451 0 1 CEAF CCC(=O)NCC[C@H]1CCc2ccc3c(c21)NCCO3 13491280 WHTHDJLAPFBQSY-GFCCVEGCSA-N 274.364 2.437 0 1 CEAF COC(=O)CC[C@H]1CCc2c(OC)ccc(OC)c2C1=O 6404096 XAPSTMZSTUBZJL-SNVBAGLBSA-N 292.331 2.402 0 1 CEAF CN(CCc1ccccc1)[C@@H]1[C@@H]2[C@H]3C(=O)[C@@H]4[C@@H]1[C@@H]1C[C@H]4[C@@H]3[C@@H]21 101700003 IDXFKHDXIHNWAI-XAHYWISFSA-N 293.410 2.486 0 1 CEAF OC[C@@H]1C[C@H]2C[C@@H]1C[C@@H]2n1cnc2c(Cl)ncnc21 58548009 YLILFFRSLIZQTA-IMSYWVGJSA-N 278.743 2.059 0 1 CEAF CN1c2ccccc2[C@@]2(O)C(=O)[C@@]1(C)[C@H]1CCC=C[C@H]12 104691986 FEFNMFNVMZYPEE-JQHQGBHXSA-N 269.344 2.248 0 1 CEAF Cc1ccccc1C(=O)N1CC[C@@]1(C)C(=O)NC(C)C 61926261 NZXRVCBPPAXZQB-INIZCTEOSA-N 274.364 2.124 0 3 CEAF CC(=O)O[C@@H]1C=CC(=O)O[C@H]1C=Cc1ccccc1 2356472990 PKVIZAJGBQSDSX-KGLIPLIRSA-N 258.273 2.113 0 1 CEAF COC(=O)[C@H](c1ccc(Cl)cc1)[C@H]1CCCN1 29483662 PNQATGDUZVMRRR-VXGBXAGGSA-N 253.729 2.349 0 1 CEAF CC(=O)[C@]1(C)C(C)=C[C@H](O)[C@@H]2C[C@@](C)(O)CC[C@@H]21 2356774062 PSPJTNLAMKKYRC-QTVXIADOSA-N 252.354 2.070 0 1 CEAF CC(C)[C@]1(O)C[C@]2(C)[C@@H](C)CCC(=O)[C@@H]2CC1=O 2356789439 DHFJOJSLTRAUFK-UOVKNHIHSA-N 252.354 2.358 0 1 CEAF O=c1cc2c3c4n1[C]1C=CC(O)=CC1=C4C=CN3CCC2 2356865152 OZGHREPEWVXRBZ-UHFFFAOYSA-N 277.303 2.287 0 1 CEAF CC1(C)O[C@]23C[C@H]1CC[C@]2(C)CC[C@H](O)[C@@]3(C)O 33830757 QDZQKRSRABUOAX-OBRUSBNWSA-N 254.370 2.246 0 1 CEAF biogenic,in-vitro COc1cccc2c1C[C@@](Cl)(NC(C)=O)CC2 89455974 UNAYDNUZTAWWAT-ZDUSSCGKSA-N 253.729 2.255 0 1 CEAF O=[S@@](Cc1cc(O)n[nH]1)c1ccc(Cl)cc1 95557509 JYNHBKMDMTUCGJ-MRXNPFEDSA-N 256.714 2.077 0 1 CEAF C(=C1CCC1)c1nc2ccc(-n3cnnn3)cc2[nH]1 587964593 DOQLJNMEXVQOFU-UHFFFAOYSA-N 252.281 2.106 0 1 CEAF CC(C)[C@](C)(O)c1nc2ccc([C@@H](N)N=O)cc2[nH]1 586885159 AGRSSJTXTBFBCI-AAEUAGOBSA-N 262.313 2.150 0 1 CEAF C[C@H]1CCO[C@H](c2nc3nc(Cl)c[nH]c-3n2)C1 586917246 OJCVVFTVCNMCHS-BQBZGAKWSA-N 252.705 2.446 0 1 CEAF CSc1ccc2[nH]c(-c3ncc(N)cn3)nc2c1 587252661 IACHHVFNIIROBU-UHFFFAOYSA-N 257.322 2.324 0 1 CEAF O=C(CCCc1ccccc1)NCCC(=O)N1CCCC1 46760625 RETOHKNENUDBJW-UHFFFAOYSA-N 288.391 2.138 0 1 CEAF CCCCc1cc2c(cn1)C(=O)[C@@](C)(OC(C)=O)C(=O)C2 13817915 QDERCTCTCSHJTR-INIZCTEOSA-N 289.331 2.054 0 1 CEAF CC[C@H](C)C(=O)c1c(O)cc(O)c(OC)c1OC 2356497225 FYGRFYYKRWLZOI-ZETCQYMHSA-N 254.282 2.344 0 1 CEAF CNC(=O)c1c(NO)cc(-c2ccc(Cl)cc2)oc1=O 103238533 IKRGAEGKNWBMHS-UHFFFAOYSA-N 294.694 2.121 0 1 CEAF O=C(c1cccc(Cl)c1)N1C[C@@H]2CNC[C@@H](C2)C1 103243652 PSFXDUJCZRIYHU-PHIMTYICSA-N 264.756 2.022 0 1 CEAF CC1=NC(=O)C2(CCN(C[C@H](C)c3ccccc3)CC2)N1 63856858 SSFMASMFDLGIMP-ZDUSSCGKSA-N 285.391 2.173 0 1 CEAF CC(=CCCC1=C[C@@H](c2cc(O)ccc2O)OC1=O)CO 2356728291 FMWDHZPVFRVQMU-HNNXBMFYSA-N 290.315 2.341 0 1 CEAF CC(C)[C@@H]1C[C@@]2(C)[C@H](C(=O)CC[C@H]2C)[C@@H](O)C1=O 2356787026 BEJOJZGENLFLEF-XFFHKKHPSA-N 252.354 2.214 0 1 CEAF C[C@@H]1CO[C@@H](Cc2cccc(C(F)(F)F)c2)C(=O)N1 39127423 SPUSRMYNUNJQKE-KCJUWKMLSA-N 273.254 2.151 0 1 CEAF CC1(C)C[C@@H]2C(=O)c3coc(CO)c3[C@](C)(O)[C@H]2C1 199917284 HOJZCRCFJWJCPP-KPWYMIHSSA-N 264.321 2.228 0 1 CEAF CO[C@@H]1C[C@H]2O[C@]23C[C@H]2OC(=O)C(C)=C2C[C@]3(C)[C@H]1C 238767567 AOMMNALRTMPDHY-OAUYZKKWSA-N 278.348 2.221 0 1 CEAF COc1cc2c3c(c1)O[C@@H](/C(C)=C/N(C)C)[C@@H](C2)C3=O 587426637 AKZXKTIHZLPVAS-NUEBPYFOSA-N 273.332 2.277 0 1 CEAF C[C@@H](F)[C@@H](N)c1nc2ccc(Br)c(O)c2[nH]1 587123375 IRAUHROXLJIOAH-CLZZGJSISA-N 288.120 2.389 0 1 CEAF CCOCc1ccc(-c2nc3nc(=N)[nH]c(Cl)c3[nH]2)o1 586902938 IGHFMQXZMPPKAK-UHFFFAOYSA-N 293.714 2.215 0 1 CEAF C[C@@H]1O[C@H]1c1nc2cc(-n3cccn3)c(F)cc2[nH]1 586917889 XWDMRXCRUBAVSB-JVXZTZIISA-N 258.256 2.348 0 1 CEAF C[C@H](CCC(=O)O)Cc1nc2cc(F)cc(C(=O)O)c2[nH]1 587963144 OQYXPJPRLNCVHX-SSDOTTSWSA-N 294.282 2.444 0 1 CEAF COC[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587590954 DSOWUPHVQGUQJR-KGLIPLIRSA-N 286.283 2.369 0 1 CEAF CC[C@@H]1OC(=O)[C@]2(CC(=O)c3cc(C)cc(N)c3O2)[C@H]1C 587412784 OVTARHISYGNHLL-LUFJJVMOSA-N 289.331 2.253 0 1 CEAF CS[C@H](C)[C@H]1NCCc2c1c(C(C)C)nn2C 962924926 XQFPOWSMDPVNPQ-NOZJJQNGSA-N 253.415 2.482 0 1 CEAF Cc1ccnc2c1CCN[C@@]2(CCC(=O)O)C1CC1 963076901 TZKCIEQSFHAFRI-HNNXBMFYSA-N 260.337 2.006 0 1 CEAF COc1ccc2ccc(=O)oc2c1Cn1ccnc1 13586723 NNYYJNBQFWQBPK-UHFFFAOYSA-N 256.261 2.046 0 1 CEAF Oc1ccc(CCNc2cccn3ncnc23)cc1 169313262 MANIBDPCKAMPJZ-UHFFFAOYSA-N 254.293 2.090 0 1 CEAF CN(C)CCN1C(=O)C[C@@]2(C)Sc3ccccc3N=C12 4419370 VXBHOZLTAYQRMN-OAHLLOKOSA-N 289.404 2.375 0 1 CEAF CNCC[C@@H](c1ccc2ccccc2c1)n1nnc(C)n1 58592056 VSRNUBMEUKSAAJ-INIZCTEOSA-N 281.363 2.334 0 1 CEAF COc1cc2c(cc1OC)-c1n[nH]c(-c3cnccn3)c1C2 28954423 WQUWAGYGCJJBBL-UHFFFAOYSA-N 294.314 2.455 0 1 CEAF CC[C@@H]1C(=O)N(c2ccc(C#N)c(Cl)c2)[C@@H](C)[C@H]1O 116753616 MQPXRIWINZNRBY-LJUAHTATSA-N 278.739 2.334 0 1 CEAF C[C@@H]1CC[C@H]2CC(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23O4 27425152 LNPWBYLLMLESHW-MHPIWOFTSA-N 252.310 2.217 0 1 CEAF CC(C)[C@@H]1c2[nH]cnc2CCN1C(=O)OC[C@H]1CCOC1 68199842 YYEWOALXGQHVJR-SMDDNHRTSA-N 293.367 2.138 0 1 CEAF CCC[C@H]1N=C(N)N=C(N)N1c1cccc(C(F)(F)F)c1 45189994 JYUMBWHIQYQVBV-JTQLQIEISA-N 299.300 2.281 0 1 CEAF Nc1ccnc2[nH]c(CCOCc3ccccc3)nc12 587566766 YFCVQJYQCZCDLV-UHFFFAOYSA-N 268.320 2.299 0 1 CEAF C[C@H](F)[C@@H](N)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587125990 UUMWOXNYDJFJDQ-AJAUBTJJSA-N 273.214 2.242 0 1 CEAF COc1cc2c3c(c1)O[C@@H](c1csnn1)[C@@H](C2)C3=O 587450576 GLXBYKHNGIUDDX-ISVAXAHUSA-N 274.301 2.035 0 1 CEAF COc1cc2c3c(c1)O[C@@]1(CCC[C@@H](CO)C1)[C@@H](C2)C3=O 587450454 LZTSHWGQDHZIIQ-ANTHHZPCSA-N 288.343 2.364 0 1 CEAF COc1cc2c3c(c1)O[C@]1(C[C@@H](C)[C@H](C)C1=O)[C@@H](C2)C3=O 587447492 SJZSBBAKOGKSED-FXKZKOINSA-N 286.327 2.426 0 1 CEAF Cc1ncn(C)c1CN1CCN(c2ccccc2)C1=O 13765806 HBYBGYQDAAWHKK-UHFFFAOYSA-N 270.336 2.171 0 1 CEAF COCCNc1c(-c2cnc(C)[nH]2)nc2ccccn12 1857563920 YLBADGQGSCPKFH-UHFFFAOYSA-N 271.324 2.091 0 1 CEAF CN1C(=O)[C@]2(c3ccccc3)C[C@@H]1C(=O)Nc1ccccc12 101267005 DABKCOIMTPVKKO-QAPCUYQASA-N 292.338 2.156 0 1 CEAF Nc1ccc(S(=O)(=O)c2ccc(O)cc2Cl)cc1 26474815 PTQIENIAWRGNJZ-UHFFFAOYSA-N 283.736 2.461 0 1 CEAF COc1cc(O)cc(C)c1C[C@@]1(CO)C(=O)CC[C@H]1C 2356323144 IVZGJEFGWCHYLK-BZNIZROVSA-N 278.348 2.229 0 1 CEAF CCCCOc1cccc(N2C(N)=NC(N)=NC2(C)C)c1 25970820 VRXFDHXUFJMNEH-UHFFFAOYSA-N 289.383 2.051 0 1 CEAF C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)[C@]21C=C(CO)CC1 2356584863 VFSNSHDSAKLQJT-RDLJXHAISA-N 250.338 2.293 0 1 CEAF C=C1C(=O)O[C@H]2CC3=CC[C@@H](OC3=O)C(C)=CC[C@H]12 1585491 AESSLYMIMCLSHB-UPJWGTAASA-N 260.289 2.066 0 1 CEAF biogenic CNC(=O)[C@H](Oc1ccccc1Cl)c1csnn1 34498744 OFGYRJREOOWBLZ-SNVBAGLBSA-N 283.740 2.058 0 1 CEAF Cc1cc(=O)c2c3c(c(C)c(O)c2o1)OC[C@H](C)C3=O 238777329 UBEVIVQJKIDVDM-LURJTMIESA-N 274.272 2.327 0 1 CEAF CCn1c(NC2CCOCC2)nc2ccsc2c1=O 299870379 WEKCVPTZFCPBPM-UHFFFAOYSA-N 279.365 2.069 0 1 CEAF CN(C)[C@H](c1ccc(F)cc1)c1nc2ncc[nH]c-2n1 587164611 XWEGZZXNFGMGPE-LLVKDONJSA-N 271.299 2.095 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@@H]1NC=Cn3cccc31)O2 587393532 INSLRSMZOHPVBZ-JKSUJKDBSA-N 295.342 2.485 0 1 CEAF CC[C@]1(COC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587438494 GAIRWVIOYNSFQQ-IAQYHMDHSA-N 262.305 2.238 0 1 CEAF CCOC(=O)[C@H](C)[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442551 QJKRSEKYOVJIQG-BGFNQPPGSA-N 290.315 2.010 0 1 CEAF COc1cc2nc(-c3cnc([C@@H](C)O)s3)[nH]c2cn1 587022153 OHCKUBNNARNPJR-ZCFIWIBFSA-N 276.321 2.143 0 1 CEAF Cn1nc(-c2nc3ccc4ncccc4c3[nH]2)c(F)c1O 587156118 VNBGQMIZVHFOKU-UHFFFAOYSA-N 283.266 2.356 0 1 CEAF N=C1C(=O)NC(=O)c2cc(-c3ccccc3)sc21 1857546629 CQHAROORCYWRRH-UHFFFAOYSA-N 256.286 2.053 0 1 CEAF C[C@@H](c1nc(O)c2cnn(C3CCCC3)c2n1)N1CCC1 1772575097 HHUIZTKBJYLHHK-JTQLQIEISA-N 287.367 2.414 0 1 CEAF CCC(=O)N1[C@@H](C(=O)O)CS[C@H]1c1ccc(OC)cc1 5035993 MKUKLTJHODEZEY-YPMHNXCESA-N 295.360 2.132 0 3 CEAF CC(C)[C@]1(C)N=C(N)N=C(N)N1c1cccc(Cl)c1 13559301 RXPAPCCJXCSKEB-CYBMUJFWSA-N 279.775 2.162 0 1 CEAF O=c1c(-c2ccc(F)cc2)ccc2n1C[C@@H]1CNC[C@H]2C1 13686265 SYZZNDUHVRATSW-WCQYABFASA-N 284.334 2.361 0 1 CEAF O=C(NCc1cccs1)OCCCc1c[nH]cn1 13747085 VDIHTJOZRXHYEC-UHFFFAOYSA-N 265.338 2.330 0 1 CEAF CN1CCN(c2nc(Cl)cc(-c3ccoc3)n2)CC1 13808372 ORJQSPXPOZMZHC-UHFFFAOYSA-N 278.743 2.142 0 1 CEAF CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]3COC(=O)C3=CC[C@@H]12 14449456 BXRHNOVSIVSFJG-YXMPFFBPSA-N 250.338 2.293 0 1 CEAF endogenous,in-man Cc1c[nH]c(CN(C)CCCn2nc(C)cc2C)n1 19782107 QIJZPGWIXDIIFO-UHFFFAOYSA-N 261.373 2.054 0 1 CEAF CC1=C[C@@H]2[C@H](C=C1)S(=O)(=O)[N@@]1C[C@@]21c1ccccc1 1857624293 UPHYXNAFEYWKJC-QXSJWSMHSA-N 273.357 2.042 0 1 CEAF CCN1CCCn2c(=O)[nH]c3cc(Br)cc1c32 1658923 BLOWKDYKISOZPB-UHFFFAOYSA-N 296.168 2.322 0 1 CEAF CC(C)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@@](C)(O)[C@@H]2C1=O 2356403294 FIJZSDQXBFFNQT-CUZKYEQNSA-N 254.370 2.150 0 1 CEAF CCCc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1C 29546926 BKBQMDGKXQEVRZ-UHFFFAOYSA-N 259.309 2.068 0 1 CEAF Cc1ccccc1CN(C1CCOCC1)[C@H]1CCNC1 28948828 WMWARSGGACJLII-KRWDZBQOSA-N 274.408 2.338 0 1 CEAF COc1ccc2cccc([C@H](CO)CNC(=O)CF)c2c1 64624595 UABQHOOBSITMAZ-LBPRGKRZSA-N 291.322 2.010 0 1 CEAF in-vitro Cc1cc(COc2c(C)cc(-c3nnn(C)n3)cc2C)on1 26964718 ZQYWMRFWZRQSFJ-UHFFFAOYSA-N 299.334 2.369 0 1 CEAF O=C(O)[C@H]1CCc2cc(CCn3ccnc3)sc2C1 28262967 ZINIAQJJKPWARU-NSHDSACASA-N 276.361 2.377 0 1 CEAF CCCCCn1ncc2c(N)c(C(=O)OC)c(C)nc21 26575502 WCHARKMWXBWBKC-UHFFFAOYSA-N 276.340 2.299 0 1 CEAF CC(=O)OCC(C)=C[C@@H](O)c1cccc(C(C)=O)c1 2356841312 NHCBWWWLAOJMGX-OAHLLOKOSA-N 262.305 2.432 0 1 CEAF CC1=Cc2ccc3c(c2CO1)O[C@@H](C(C)(C)O)C3=O 2356849688 PLSQTUJEPJYODJ-CQSZACIVSA-N 260.289 2.292 0 1 CEAF COC[C@H](C)C[C@@]1(O)C2=NCCCN2c2ccccc21 34243255 GMFLIHVOTIJJEJ-WBMJQRKESA-N 274.364 2.169 0 1 CEAF CC1=C(CCCC/C=C/C(=O)O)O[C@H]2CCCN2C1=O 238775051 VAXDOPFIFJJTAB-NEXMIYJRSA-N 279.336 2.440 0 1 CEAF O=C1NC(=O)c2cc3c(cc21)cc(-c1cccs1)n3O 653846186 BDBFQCMECZCYBG-UHFFFAOYSA-N 284.296 2.491 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccnn1)O2 587395917 WBERWVIIWJUHEV-ZDUSSCGKSA-N 255.277 2.074 0 1 CEAF COCC(=O)Cc1nc2ccc3c(c2[nH]1)CCCC3 587562670 CJSBXHZNLVAARU-UHFFFAOYSA-N 258.321 2.200 0 1 CEAF COc1cc2c3c(c1)O[C@](C)(Cn1nccc1C)[C@@H](C2)C3=O 587431652 LLTGOZZPQQBMFJ-SUMWQHHRSA-N 298.342 2.406 0 1 CEAF CSc1ccc2nc(C3=C(N)C(C)(C)OC3=O)[nH]c2c1 587255600 RPLKINUZTQQVOX-UHFFFAOYSA-N 289.360 2.290 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](C1CCOCC1)O2 587415317 ZXHPEGGMIQKRQH-AWEZNQCLSA-N 261.321 2.338 0 1 CEAF Nc1ccnc2[nH]c([C@@]3(N)C[C@H]3c3ccccc3F)nc12 587157329 SNQLETAQBHIVJH-BJOHPYRUSA-N 283.310 2.021 0 1 CEAF Oc1nncc2nc([C@H]3C[C@]34CCc3ccccc34)[nH]c12 586886785 GSTNTXZQZVXTRT-BZNIZROVSA-N 278.315 2.430 0 1 CEAF CC1=C[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)CC(=O)N1C 587391500 MRMDZAUNWQCJFJ-MRXNPFEDSA-N 286.331 2.047 0 1 CEAF COc1cccc(C)c1-c1nc2cc(=N)[nH]cc2[nH]1 587787399 SDOXNRZPJFUQLD-UHFFFAOYSA-N 254.293 2.354 0 1 CEAF CCC(=O)[C@H](C)SC(=S)NCC/C=C/[S@@](C)=O 1857650100 GOCLILMTMPKPFK-GOODRKTFSA-N 293.479 2.244 0 1 CEAF C/C=C\[C@](O)(C(=O)O[C@H]1CN2CCC1CC2)C1CCCC1 5954610 KFIKGORTYFCONO-RCOCFKTFSA-N 293.407 2.121 0 1 CEAF C[C@H]1CN(CCCCCCCCNC=O)C[C@@H](C)O1 12504100 UXVBAZRPAJEAHR-GASCZTMLSA-N 270.417 2.182 0 1 CEAF in-vivo O=C(Nc1cc(NC[C@H]2CCCO2)ncn1)c1ccccc1 169340142 LPXGETIJJUBSHC-CYBMUJFWSA-N 298.346 2.320 0 3 CEAF CC(C)[C@@H]1SC(N[C@@H]2C[C@@H]3CC[C@@H]2C3)=NC1=O 101347666 HSBAWYZAAMESPW-DBIOUOCHSA-N 252.383 2.419 0 1 CEAF O=C(O)[C@@]12N[C@H](Cc3ccccc31)c1ccccc12 100659967 OQFHKXAWMIOICI-GDBMZVCRSA-N 251.285 2.215 0 1 CEAF Fc1ccc([C@H]([C@H]2Cc3ccccc3O2)n2cnnn2)cc1 26186412 PDOGIGFHXSTRLH-HZPDHXFCSA-N 296.305 2.405 0 1 CEAF CC(=O)c1ccc2c(c1)oc(=O)n2CCc1ccncc1 28758129 FKVLIRVXUGFJRC-UHFFFAOYSA-N 282.299 2.435 0 1 CEAF COc1cc(O)c2c(c1)CCC[C@H](O)C[C@H](C)OC2=O 2356848379 PEGGHAQICITZMB-ONGXEEELSA-N 280.320 2.033 0 1 CEAF OCCc1ccc2c(c1)[C@@H](O)c1ccccc1CO2 39207934 UBGSCMQXCSRDGH-INIZCTEOSA-N 256.301 2.196 0 1 CEAF NC(=O)[C@@H]1CCC(=O)N1Cc1ccc(-c2ccccc2)cc1 73315462 YQCQHFRCABEIDV-INIZCTEOSA-N 294.354 2.330 0 1 CEAF CC1(C)CC[C@H](O)[C@@]2(C)[C@H]1CC=C1C(=O)OC[C@@H]12 38264401 CARRQZUFRIOSMY-JUFZMCDQSA-N 250.338 2.293 0 1 CEAF COC(=O)c1sc2nc(N3CCOCC3)sc2c1C 96907311 RWBCMURSTRJJCA-UHFFFAOYSA-N 298.389 2.289 0 1 CEAF c1csc(-c2n[nH]c3ccc(-c4nnn[nH]4)cc23)c1 95164695 GVWWINMVPFGICC-UHFFFAOYSA-N 268.305 2.472 0 1 CEAF CC[C@@]1([C@@H](F)C(=O)OC)CC(=O)c2cc(C)cc(N)c2O1 587382204 KDJGFAZKLHOXBD-ZFWWWQNUSA-N 295.310 2.202 0 1 CEAF COC[C@H](C)[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587441601 LJYWQSSPWHVVTC-AVZKPZGTSA-N 262.305 2.094 0 1 CEAF COc1cccc(-n2ncc3ccc(Cl)cc3c2=O)n1 587653238 UAVJNIPHAVZJLB-UHFFFAOYSA-N 287.706 2.443 0 1 CEAF CC[C@]1(C)C[C@H]1c1nc2ccc(-n3cnnn3)cc2[nH]1 586892147 UNRVGNYPNIMUHY-IINYFYTJSA-N 268.324 2.442 0 1 CEAF NCc1cccc(-c2nc3ccc(CCO)cc3[nH]2)c1 587247158 WPWYPMYHFCCFFY-UHFFFAOYSA-N 267.332 2.223 0 1 CEAF NC(=O)Nc1cccc(-c2nc3cccc(O)c3[nH]2)c1 587241468 DGGPHZLBGZSLHA-UHFFFAOYSA-N 268.276 2.426 0 1 CEAF Cc1nnc(-n2nc3cc2Oc2ccc(F)cc2-3)nc1O 587875445 ONGKCSZAWVACKM-UHFFFAOYSA-N 285.238 1.983 0 1 CEAF CCc1cc(-c2ccccc2)cc(CC)[n+]1-c1nnn[nH]1 13472125 QEWUJRHQUZGQFS-UHFFFAOYSA-N 280.355 2.268 0 1 CEAF CN(O)C(=O)NCCSc1nc2ccccc2s1 13650906 WYWSEZWAPUAZQH-UHFFFAOYSA-N 283.378 2.419 0 1 CEAF COC(=O)[C@H]1[C@@H](c2ccc(O)cc2)C[C@@H]2CC[C@H]1N2C 13738421 DBKSJEOGUWQRMX-MYPMTAMASA-N 275.348 2.132 0 1 CEAF Cc1cc2c(CC(=O)O)c(C(=O)O)[nH]c2cc1Cl 13821245 QAYNPGLXRUVHNV-UHFFFAOYSA-N 267.668 2.455 0 1 CEAF C[C@@H](O)c1cc2n(c(=O)c1O)CCc1c-2[nH]c2ccccc12 14612554 LKRLGESJYWCNLY-SECBINFHSA-N 296.326 2.312 0 1 CEAF O=c1[nH]c(O)c(Cc2ccc3c(c2)OC(F)(F)O3)s1 169725033 ZUVHHSQMUBNILY-UHFFFAOYSA-N 287.243 2.054 0 1 CEAF CC1(C)CC[C@H](O)[C@](C)(O)[C@]12CC=C(CO)CC2 2356509400 NRESOMIXBWWFID-QEJZJMRPSA-N 254.370 2.007 0 1 CEAF CC1(C)N=C(c2ccc3c(c2)OCO3)N([O])C1(C)C 100770372 ZVIUVOANCUFAFJ-UHFFFAOYSA-N 261.301 2.380 0 1 CEAF CC(=O)Nc1c(O)oc2ccccc2/c1=N\C(C)C 102844287 UXBMSVKNAHBVDL-NTCAYCPXSA-N 260.293 2.406 0 1 CEAF CN1CCN2Cc3ccccc3-n3cccc3[C@@H]2C1 22934165 CTKSMRBGSDARQC-INIZCTEOSA-N 253.349 2.279 0 1 CEAF Cc1cccc(CO)c1NC(=O)c1ccc(N)cc1 28248915 GEDZBKBQRIDEAL-UHFFFAOYSA-N 256.305 2.322 0 1 CEAF C[C@@H]1C=CC(C)(C)[C@H](O)CC[C@](C)(O)[C@H](O)CC1 2356804444 JFKQGTYSPILQGO-JLNYLFASSA-N 256.386 2.252 0 1 CEAF CC=CC=C[C@@H]1OC(=O)C(CCC(=O)O)=C[C@H]1C 2356827216 HOICLNORVYVWEJ-PWSUYJOCSA-N 250.294 2.471 0 1 CEAF O=c1[nH]cc(CCc2ccccc2)c2ncncc12 36380735 KTDRIAJHZRKOOA-UHFFFAOYSA-N 251.289 2.103 0 1 CEAF C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccc(Cl)cc1 70672980 MFHSHFDIBPWOJA-TVQRCGJNSA-N 255.745 2.272 0 1 CEAF Cc1cnc(N2CCCN(C)CC2)nc1NC1CCCC1 82201756 OUOCTVOPUJEBPC-UHFFFAOYSA-N 289.427 2.281 0 1 CEAF C[C@@H](O)CC[C@H]1[C@@H]2C[C@H]3[C@@H](C[C@]12C)OC(=O)[C@@H]3C 523041384 KOPULWGQPWTCEP-TVOPQIJMSA-N 252.354 2.371 0 1 CEAF biogenic Nc1cc(-c2nc3cnnc(O)c3[nH]2)c2ccccc2c1 587251529 IHYKPSSOSSLXMR-UHFFFAOYSA-N 277.287 2.461 0 1 CEAF COc1cc2c3c(c1)O[C@H](c1ccnc(C)n1)[C@@H](C2)C3=O 587437027 VOEBMFYWFODCCX-ZBEGNZNMSA-N 282.299 2.282 0 1 CEAF FC(F)(F)c1ccc2nc(CC3OCCO3)[nH]c2c1 586909211 UPZQSOLHTXHZCK-UHFFFAOYSA-N 272.226 2.497 0 1 CEAF OCCc1ccc2nc(CCOCC3CC3)[nH]c2c1 587783505 TZXVUZQPWCNMBM-UHFFFAOYSA-N 260.337 2.067 0 1 CEAF COc1cc2c3c(c1)O[C@]1(CCCc4n[nH]cc41)[C@@H](C2)C3=O 587441245 SADWTIVQIKXGQU-APPDUMDISA-N 296.326 2.398 0 1 CEAF CN(C)c1ccc(-c2nc3ncnc(Cl)c3[nH]2)nc1 587194795 OKXIOYCFPSHVQS-UHFFFAOYSA-N 274.715 2.134 0 1 CEAF NCc1[nH]c2ccc(F)c(Cl)c2c1CC(=O)O 587631496 OIDBKDNGCHFCFV-UHFFFAOYSA-N 256.664 2.046 0 1 CEAF C[C@H](Oc1ccccc1O)c1ccc2c(O)nc(O)nc2n1 587554711 JZEJEAVAXXGSIW-QMMMGPOBSA-N 299.286 2.282 0 1 CEAF COc1cncc(N)c1-c1nc2nc(Cl)ccc2[nH]1 587252821 ODMZEDLAZIPOBG-UHFFFAOYSA-N 275.699 2.264 0 1 CEAF Cc1ccc(-c2ccc3c(O)nc(O)nc3n2)s1 587564134 OVJVGHVMEKCNMO-UHFFFAOYSA-N 259.290 2.473 0 1 CEAF Cn1c(-c2cccc(Cl)c2)cc2c(N)nc(N)nc21 1772618202 OKCPDTBJQUNNKS-UHFFFAOYSA-N 273.727 2.453 0 1 CEAF COC(=O)C1=C(C)N2CCO[C@H]2C[C@@H]1c1ccccc1 5757502 AOCZIBWTJRPJPB-KGLIPLIRSA-N 273.332 2.279 0 1 CEAF COc1cc2c(c(OC)c1OC)Cc1sc(N)nc1-2 12405260 JLMYJGOVUHUWPR-UHFFFAOYSA-N 278.333 2.322 0 1 CEAF c1ccc(CN2C[C@H](C3=NCCN3)Oc3ccccc32)cc1 13518826 ZUSUAMQUCDPBNO-QGZVFWFLSA-N 293.370 2.456 0 1 CEAF Cc1[nH]n(C)c(=O)c1C(=N)c1cccc(C(F)(F)F)c1 169325448 JBHWPZJJFZFFOI-UHFFFAOYSA-N 283.253 2.457 0 1 CEAF CC1(C)[C@H]2CC[C@]3(C)OC(=O)CC[C@H]3[C@H](C(=O)O)[C@H]21 169660455 AFMMLDAVYSFRHS-HGNGLJKMSA-N 266.337 2.465 0 1 CEAF Cc1nc2ccc(-c3cc(N)[nH]c(=N)c3)nc2n1C(C)C 1857543802 NMUDZNRXZXDYEQ-UHFFFAOYSA-N 282.351 2.377 0 1 CEAF CC(C)=CCn1nc(C)c(-c2nc[nH]c3nccc2-3)n1 1857566248 WRDDYJVZYXZJFM-UHFFFAOYSA-N 268.324 2.443 0 1 CEAF CCNc1ccc(S(=O)(=O)c2ccc(N)cc2)c(O)c1 1727698 TXGJQLVUOLUIDD-UHFFFAOYSA-N 292.360 2.239 0 1 CEAF O=C(Nc1nnc(-c2ccccc2F)s1)[C@H]1CCCO1 4160869 NXHPKTOVPYAVGY-SNVBAGLBSA-N 293.323 2.462 0 3 CEAF CC(C)NC(=O)[C@@H]1CC(=O)N(C2CCCCCC2)C1 4687134 LUZFAPQUSXWBBK-GFCCVEGCSA-N 266.385 2.082 0 1 CEAF CC[C@H]1C(=O)N2C=CSC2=[N+](c2ccccc2)C1=O 100771082 PIAMYCBJNSHYGK-NSHDSACASA-N 273.337 2.300 0 1 CEAF COc1ccc(S(=O)(=O)N[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1 100742828 FCKQLXSXRQEBJJ-JTNHKYCSSA-N 281.377 2.162 0 1 CEAF CN1C=CN(COCN2C=CC=C/C2=C/N=O)/C1=C/N=O 212555015 JKWXVBVCFMNSRA-QRBCZBMESA-N 289.295 2.195 0 1 CEAF C[C@@H]1CCC2=C(COC2=O)[C@@H]2CC(C)(C)[C@H](O)[C@@H]12 2356823225 GJYUZTXDAIRNMY-RFUOJGKKSA-N 250.338 2.293 0 1 CEAF CCCCC[C@@H](O)[C@H](O)C=Cc1cccc(O)c1C(=O)O 2356827449 HQRYWBYZPDQYJN-CHWSQXEVSA-N 294.347 2.406 0 1 CEAF CCc1ccc([C@H]2CCN(C)C[C@@H]2C(=O)OC)cc1 36270618 PVNKREHVUHDWNO-CABCVRRESA-N 261.365 2.457 0 1 CEAF CC(C)C1=Nc2cc(C(N)=O)ccc2CN1C1CC1 45300397 VVEMCVOYZBKBEA-UHFFFAOYSA-N 257.337 2.450 0 1 CEAF NC1=N[C@@H](CCc2ccccc2)N(c2ccccc2)C(N)=N1 45192898 OYRAUPVIAYGQDS-OAHLLOKOSA-N 293.374 2.095 0 1 CEAF COc1ccc(-c2ccc3nc(NC(C)=O)nn3c2)cc1 84711104 DWILYEJVKPONEP-UHFFFAOYSA-N 282.303 2.363 0 1 CEAF CNc1cccc(CCNc2cccc(NC)n2)n1 147360452 SHXCXBGJSLOBPC-UHFFFAOYSA-N 257.341 2.215 0 1 CEAF COc1cc2c3c(c1)O[C@](C)([C@H](C)N=O)[C@@H](C2)C3=O 587431179 ZFFWFPAQIAFGCP-MRCLBUSBSA-N 261.277 2.356 0 1 CEAF CC(C)(C)[C@H](N)c1nc2ccc([C@@H](N)N=O)cc2[nH]1 587258039 VDGYFGFWIKBCBJ-MNOVXSKESA-N 261.329 2.333 0 1 CEAF Cc1ccc([C@@H](C)[C@H](O)c2nc3ncc[nH]c-3n2)cc1 586890146 NLVNMSZZPQKQPI-PWSUYJOCSA-N 268.320 2.450 0 1 CEAF C[C@H](F)[C@@H](N)c1nc2cc(C(F)(F)F)ncc2[nH]1 587121963 AULYVIWNMXVZDE-RNHFCUEFSA-N 262.210 2.335 0 1 CEAF Nc1ncnc2[nH]c([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)nc12 586892212 VJEIXEZKKDRKNV-SPTRTOBYSA-N 269.352 2.403 0 1 CEAF Cc1cc(F)c2[nH]c(/C=C\S(C)(=O)=O)nc2c1 586928250 ZYSRITXWHMPVLQ-ARJAWSKDSA-N 254.286 2.026 0 1 CEAF COc1cc(OC)c2nc(/C=C/C=C\C(=O)O)[nH]c2c1 587969713 VIWNTTVSVABWJC-UZNMPDEFSA-N 274.276 2.234 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnn3ncccc13)O2 587394339 FGJHGBBYFWCLBK-OAHLLOKOSA-N 294.314 2.326 0 1 CEAF O=C(c1ccccc1)N1CC[C@H](Nc2cccnc2)O1 13223080 YIORQQBRGXBSPY-CQSZACIVSA-N 269.304 2.297 0 1 CEAF COc1ccnc(C[S@](=O)c2nc3ccsc3[nH]2)c1 13448911 NCDFZZDDHNTZIO-LJQANCHMSA-N 293.373 2.336 0 1 CEAF CC1(C)CCC[C@]2(C)C3=C(C(=O)OC3)[C@H](O)C[C@H]12 14449501 ULPPCJWDQBDGHD-UEKVPHQBSA-N 250.338 2.437 0 1 CEAF O=S1(=O)Nc2c(ccc3cccnc23)-c2cccnc21 205639667 LIQNAHUBQGMPEX-UHFFFAOYSA-N 283.312 2.411 0 1 CEAF c1cc(-c2cc(N3CCNCC3)c3ccncc3n2)ccn1 1857560813 DSWNCVPYYGBBBI-UHFFFAOYSA-N 291.358 2.101 0 1 CEAF CC1=C[C@@H](O/C=C2/C(=O)O[C@@H]3c4ccccc4C[C@@H]23)OC1=O 105367089 XHSDUVBUZOUAOQ-YPQNMXJOSA-N 298.294 2.187 0 1 CEAF CCCN(CCC)[C@@H]1Cc2cccc3c2N(C1)C(=O)CN3 3788025 AGDDFINMHZZBNF-CQSZACIVSA-N 287.407 2.492 0 1 CEAF O=C1c2cc(F)ccc2-n2c1nc1ccc(F)cc1c2=O 6567509 PNIGSYVPVQBQOJ-UHFFFAOYSA-N 284.221 2.208 0 1 CEAF Cc1ccc([C@@H]2C[C@H](O)[C@@H](O)[C@H]2N2CCCCC2)cc1 2356286693 MEGYAWWYAYFVBX-LUKYLMHMSA-N 275.392 2.059 0 1 CEAF Brc1ccc([C@H]2C[C@@H]3CC[C@@H]2N3)cn1 100023004 GHTXQOXSFHBVIU-AEJSXWLSSA-N 253.143 2.452 0 1 CEAF CC1=C[C@@]2(O)O[C@@]3(CC2=C(C)CO)[C@H](C)CC[C@H]13 2356630150 DEZWKBHSCPUCDO-RJZRQDKASA-N 250.338 2.149 0 1 CEAF C[C@@H]1C[C@@H]2C[C@@]3(C)C[C@@]2(O)[C@@](C)(OC3=O)C12CC2 2356721916 SJQJRTVZDXKENK-RPCGMBGBSA-N 250.338 2.269 0 1 CEAF COc1ccccc1C(=O)O[C@H]1C[C@H]2CCC[C@@H]1N2C 26574751 GTIIXPZNTSCOJU-ZLDLUXBVSA-N 275.348 2.477 0 1 CEAF CC(C)=CCC=C(C)[C@@H]1CN[C@@H](C(=O)O)[C@@H]1CC(=O)O 2356824117 GSLRBTJVJMDETK-MBNYWOFBSA-N 281.352 2.053 0 1 CEAF CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccccc1F 40848334 VQXFWDGKPFYMCF-DLBZAZTESA-N 287.334 2.452 0 1 CEAF CO[C@@H]1C2=C(C)C(=O)O[C@@]2(O)C[C@H]2CCC[C@H](C)[C@@]12C 238738686 MOFFGCFUPYATAG-XZQAYTDWSA-N 280.364 2.410 0 1 CEAF COc1cc(/C=C/C(=O)N2CCCCC2)cc2c1OCO2 95561397 JJAUBODXTTWHQD-AATRIKPKSA-N 289.331 2.450 0 1 CEAF C[C@@H]1C=C2C(=O)OC[C@@H]2[C@H](O)[C@@H]2CC(C)(C)C[C@H]12 257591085 WAZRIBIDVKNFFE-ZGYLKHSLSA-N 250.338 2.149 0 1 CEAF endogenous,in-man CC[C@@H](C)[C@@H](C)OC(=O)NCCCn1ccnc1 653840620 LNIYBDMNFKOCBA-VXGBXAGGSA-N 253.346 2.434 0 1 CEAF CC(=O)c1cccc(-c2ccc3c(c2)CC(=O)NC3=O)c1 653707185 SNVNIHDCYLBJRZ-UHFFFAOYSA-N 279.295 2.369 0 1 CEAF Nc1ccnc2[nH]c(/C=C\C(=O)Nc3ccccc3)nc12 587245371 WVJGSFSWOVZYQY-SREVYHEPSA-N 279.303 2.192 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cn(C)nc1C)O2 587389085 FBHNKBGRHOQWCY-INIZCTEOSA-N 285.347 2.500 0 1 CEAF Cc1cc(Cl)cc2nc([C@@H]3CSCC(=O)N3)[nH]c12 587042159 AIMGWMPTJQJAKS-VIFPVBQESA-N 281.768 2.429 0 1 CEAF Cc1cccc2nc([C@@H](N)Cc3cccc(C(N)=O)c3)[nH]c12 587260704 ZNRJXZAGYQDAAD-ZDUSSCGKSA-N 294.358 2.213 0 1 CEAF N=c1[nH]cc2nc(-c3cccc(C(F)(F)F)c3)nc-2[nH]1 587113199 PARNFXNLWQVIJK-UHFFFAOYSA-N 279.225 2.403 0 1 CEAF CN(C)[C@@H]1CCN(c2ccnc(NCC(C)(C)C)n2)C1 1857541014 QLLZULWFESFQOY-GFCCVEGCSA-N 277.416 2.075 0 1 CEAF O=C(NCc1ccccc1)Nc1nnc(S)s1 13796906 MZMFSOYMXLYVMZ-UHFFFAOYSA-N 266.351 2.149 0 1 CEAF Cc1ccncc1N1CCN(c2ccn3ccnc3c2)C1=O 169706598 DTJPHDOCFUXICS-UHFFFAOYSA-N 293.330 2.484 0 1 CEAF COc1cnc2c3c(nccc13)-c1ncccc1C2=O 27108324 JOBZJDOSNDFONB-UHFFFAOYSA-N 263.256 2.245 0 1 CEAF Cc1cc(C)n(C(=O)Cc2cn3ccsc3n2)n1 3228761 OFCLBMHKZAVAPJ-UHFFFAOYSA-N 260.322 2.092 0 3 CEAF CC1CCC(O)(c2nnc(-c3ccncc3)[nH]2)CC1 103193155 FDMZOTDCLQNHNN-UHFFFAOYSA-N 258.325 2.264 0 1 CEAF O=C(NC1CC1)c1ccc(-c2cnc3cccnn23)cc1 61902708 LFKJUOJCPDVQIH-UHFFFAOYSA-N 278.315 2.289 0 3 CEAF CCn1cc(C(=O)N[C@@H](C)[C@H]2C[C@@H]3CC[C@@H]2C3)cn1 101850183 AHIUPZDUWBFBLO-FMCLSXCISA-N 261.369 2.458 0 1 CEAF CC(C)CC(NC(=O)[C@H](N)Cc1ccccc1)=C(O)O 69487679 IHSFWNOHDSCTHJ-GFCCVEGCSA-N 278.352 2.004 0 1 CEAF endogenous,in-vitro CCOC(=O)[C@H]1CCCN(C(=O)c2ccccc2)CC1 61905204 XCIKYRPNTKYGDW-AWEZNQCLSA-N 275.348 2.492 0 3 CEAF O=c1oc(CCCO)cc2ccc(Br)cc12 61968994 NQOIGVYYRAYCHD-UHFFFAOYSA-N 283.121 2.480 0 3 CEAF [O-][n+]1nc2c(Cl)cnn2c2cc(C(F)(F)F)ccc21 64448744 NYLYICNFFNYDCM-UHFFFAOYSA-N 288.616 2.188 0 1 CEAF CC(=O)[C@@H]1CC[C@H](C)[C@@H]1[C@@]1(O)OC(=O)C=C1C(C)C 2356491534 LNHHETCHVOGQEP-YIVQXAGMSA-N 266.337 2.066 0 1 CEAF CN[C@@H](c1ccc(O)cc1)[C@@H](NC)c1ccc(O)cc1 27981840 YFWJTKAYAWXCGH-HOTGVXAUSA-N 272.348 2.319 0 1 CEAF CC1=C[C@]2(C[C@@H]1O)[C@H](C)CC[C@@H]1[C@H](C)C(=O)O[C@H]12 2356537583 YFEHCRSOHCIZLB-BFWDZPHWSA-N 250.338 2.291 0 1 CEAF Nc1nc(N)c2cc(NCc3ccc(O)cc3)ccc2n1 28012713 LTQKXZTUYJOLPK-UHFFFAOYSA-N 281.319 2.112 0 1 CEAF Cc1ccc(OC[C@@H](O)[C@@H](C)NC(C)C)cc1C 28226955 DYBVOBOVLLZZSV-UKRRQHHQSA-N 251.370 2.430 0 1 CEAF C/C=C(\C)CN1Cc2cccc3[nH]c(=O)n(c23)C[C@@H]1C 34072742 NCTNSBCKYATPMT-QNCMIEPLSA-N 271.364 2.500 0 1 CEAF Cc1cccc2cc(C(=O)N3CCCN(C)CC3)[nH]c12 84759588 KLNSVJGRPLVWJT-UHFFFAOYSA-N 271.364 2.254 0 1 CEAF COC(=O)[C@@H](F)c1[nH]c2ccc(S(C)(=O)=O)cc2c1C 587649233 GDOKUCGYBBJWII-NSHDSACASA-N 299.323 2.063 0 1 CEAF Cc1cc2[nH]c(-c3cnc(N(C)C)nc3C)nc2c(C)n1 587194568 KANSGAZBKCDNJX-UHFFFAOYSA-N 282.351 2.406 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cn(C)nc1C)O2 587392635 UOJDHPFTTHSGTD-AWEZNQCLSA-N 271.320 2.326 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cnn(C)c1)O2 587390273 GDTWIYRDPNGDRH-HNNXBMFYSA-N 271.320 2.191 0 1 CEAF CC[C@@]1(C)C[C@@H]1c1nc2ccc(S(N)(=O)=O)cc2[nH]1 586887341 GBWBKGIOTIQCKG-RNCFNFMXSA-N 279.365 2.114 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)C[C@H]3c1cccc(F)c1 587368631 UALZPWBLPQNAJT-VIFPVBQESA-N 283.262 2.263 0 1 CEAF CCOC(=O)c1c(N)sc2c1[C@](C)(C(=O)OCC)CC2 5835924 FGMKGQCGPZRWDW-CQSZACIVSA-N 297.376 2.274 0 1 CEAF C[C@@H]1Cc2cc3cc(O)cc(O)c3c(O)c2C(=O)O1 14695542 RUSSFUFQCVIYGW-ZCFIWIBFSA-N 260.245 2.058 0 1 CEAF O[C@@]1(c2ccccc2F)Cc2ccccc2C2=NCCN21 27869291 RLMXJLHOVPIYRP-QGZVFWFLSA-N 282.318 2.289 0 1 CEAF COc1cc(CC(=O)O)c(N)c(C(=O)c2ccccc2)c1 29205434 ZYACJBUZANJOSR-UHFFFAOYSA-N 285.299 2.136 0 1 CEAF C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@@]2(O)C/C=C\C(=O)O1 9229569 YARPKTMEHCQHGA-PNUOWFJSSA-N 280.364 2.107 0 1 CEAF CCc1ccccc1NC(=O)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O 28863913 HGQCEPSROLGLNZ-CRWXNKLISA-N 289.331 2.066 0 1 CEAF CC(=O)Nc1cncc(-c2ccccc2N(C)C)n1 61905540 ULXZTEKOHNWXJX-UHFFFAOYSA-N 256.309 2.168 0 3 CEAF CCOC(=O)c1noc2ncnc(NC3CCCC3)c12 20992252 NPIYYJLAHVSTJS-UHFFFAOYSA-N 276.296 2.149 0 1 CEAF Cc1cncc(Nc2ncccc2-c2nc(C)nc(N)n2)c1 113235851 BAPWEFVNDHPJGI-UHFFFAOYSA-N 293.334 2.271 0 1 CEAF Cc1cc2c(cc1O)O[C@@H](c1ccc(O)cc1)[C@@H](O)C2=O 2356682423 USCBPBYCKSVQTN-HOTGVXAUSA-N 286.283 2.084 0 1 CEAF CCCCN1C[C@H]2CC[C@H](O)[C@@H]1CN2Cc1ccccc1 36286644 YPLKWRMDGQZCBK-SQNIBIBYSA-N 288.435 2.496 0 1 CEAF COc1c(O)cc2c3c1-c1ccccc1[C@@H](O)[C@H]3NCC2 31457813 QDXOCDFPAQQYKD-JKSUJKDBSA-N 283.327 2.302 0 1 CEAF endogenous,in-man C[C@H]1C=C2C(=O)OC[C@@H]2[C@@H](O)[C@@H]2CC(C)(C)C[C@H]12 34183239 WAZRIBIDVKNFFE-ZENYVHOSSA-N 250.338 2.149 0 1 CEAF CCCn1c(N2CCN(C)CC2)nc2ccccc21 38142562 SSLVFOMMZVZOHG-UHFFFAOYSA-N 258.369 2.198 0 1 CEAF 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269.333 2.391 0 1 CEAF CC1(C)[C@@H]2Cc3cccc4[nH]cc(c34)[C@@H]2[C@@H]2[C@H](O)CC(=O)N21 2356737455 SMXNLCYMHFJNLF-AQMVCYDESA-N 296.370 2.178 0 1 CEAF COc1nnc2c(NC(C)C)nc3ccc(F)cc3n12 26379823 QRMWIUREQBQJKA-UHFFFAOYSA-N 275.287 2.246 0 1 CEAF C(CNCc1nnn[nH]1)=C(c1ccccc1)c1ccccc1 73164103 XOSVWIPJCBYBET-UHFFFAOYSA-N 291.358 2.421 0 1 CEAF CCOC(=O)C[C@H](CCc1ccc(O)cc1)OC(C)=O 35928767 KIHREBPBKASOMN-AWEZNQCLSA-N 280.320 2.210 0 1 CEAF CC(=O)Oc1c(CCCCC(=O)O)cccc1C(=O)O 43078140 LAQQLSVYPBXNHN-UHFFFAOYSA-N 280.276 2.108 0 1 CEAF O=C1O/C(=C\CO)C=C1c1ccc(Br)cc1 45374117 UAOXDGQLLSERLH-YHYXMXQVSA-N 281.105 2.266 0 1 CEAF O=C(O)/C=C/C=C\c1nc2nc(C(F)(F)F)ncc2[nH]1 587967381 HPESDNIEOFBFCX-HSFFGMMNSA-N 284.197 2.026 0 1 CEAF COc1ccc(C=O)cc1-c1nc2c(N)ccnc2[nH]1 587786454 GZLZLGQZZDMNIM-UHFFFAOYSA-N 268.276 2.028 0 1 CEAF Cc1cnc2[nH]c(CSc3cccc[n+]3[O-])nc2c1 586968648 GWPDIYXDNJHHPE-UHFFFAOYSA-N 272.333 2.192 0 1 CEAF N=c1nc2c(c[nH]1)-c1nc3cccc4c3c(c1CC2)CC4 587210398 APDJBJVPDRTTOF-UHFFFAOYSA-N 274.327 2.302 0 1 CEAF Cc1cc2nc([C@H]3CSCC(=O)N3)[nH]c2cc1C 587044555 YPHGYUUFXRBZAF-LLVKDONJSA-N 261.350 2.084 0 1 CEAF Nc1ccnc2[nH]c(-c3cnc(Cl)s3)nc12 587023127 KUIXNVALRKZJQU-UHFFFAOYSA-N 251.702 2.317 0 1 CEAF CN1C(=O)C[C@@H]2CN[C@H](c3ccns3)c3cccc1c32 963020399 FWNXLXNLSYBAOZ-PSLIRLAXSA-N 285.372 2.286 0 1 CEAF O=C(O)CCCC1=NC[C@H]2CCCN3CCCC1=C23 1857763847 ZUXKPLNWHQOWCG-LLVKDONJSA-N 262.353 2.456 0 1 CEAF CNCCN1CC(NCc2cccc(-c3ccccc3)c2)C1 1772590647 PKUZYKBLICNLDH-UHFFFAOYSA-N 295.430 2.347 0 1 CEAF Cn1c(=O)n(C)c2c3cc(-c4ccncc4)ccc3ncc21 169354047 ATZJMDVFRHEARB-UHFFFAOYSA-N 290.326 2.487 0 1 CEAF COc1cc2c(cc1OC)C(=O)N1CCC[C@H]1CS2 1862198 CUZJMEAEHQXSLB-VIFPVBQESA-N 279.361 2.414 0 1 CEAF CNCC(=O)Nc1c2c(nc3ccccc13)CCCC2 3791524 GVHIYPXOFUXAIV-UHFFFAOYSA-N 269.348 2.272 0 1 CEAF CC(C)N1CC[C@]1(C)C(=O)Nc1nc2ccccc2[nH]1 61903036 DNXWEATYIABGMC-OAHLLOKOSA-N 272.352 2.374 0 3 CEAF CC(=O)OC[C@H]1C=C(c2ccc(Cl)cc2)C(=O)OC1 64549711 HOUPNBWSUYNWNX-SNVBAGLBSA-N 280.707 2.460 0 1 CEAF CC(=O)OCCC(=O)[C@@H]1C(C)=C[C@H](O)[C@@H]2C[C@@H](C)CC[C@@H]12 2356800652 QFIGERUCAGJGAS-VIZYAEIXSA-N 294.391 2.498 0 1 CEAF CCOC(=O)[C@@]1(C)CCCCN1C(=O)c1ccco1 61928698 HMACHIKVKMRDOI-CQSZACIVSA-N 265.309 2.228 0 3 CEAF NNc1cc(-c2ccccn2)nc(-c2ccccn2)c1 39001815 VZLLBQBQCCCBJV-UHFFFAOYSA-N 263.304 2.491 0 1 CEAF O=S(=O)(c1ccccc1)c1c[nH]c2ncccc12 42964854 XIVJYIWQYBHEBJ-UHFFFAOYSA-N 258.302 2.396 0 1 CEAF in-vivo CC(=O)O[C@H]1C[C@@H](C)[C@@H]2C[C@H](O)[C@@]3(C)CC(C)(C)[C@H]1[C@]23O 197372803 XXXJKEIUHBHWAC-VXZZJCSESA-N 296.407 2.122 0 1 CEAF CC(=O)Oc1cc(OC(C)=O)c(Cl)c(OC(C)=O)c1 143544982 BAJLCNQEVWTYDT-UHFFFAOYSA-N 286.667 2.116 0 1 CEAF Cc1ccc2c(c1)[C@@H](CC(=O)N1CCN(C)CC1)CCO2 299849461 YBUKMCZVLYRUPX-CQSZACIVSA-N 288.391 2.025 0 1 CEAF Cc1cnc2[nH]c(-c3cccc(N)c3C(=O)O)nc2c1 587249691 HXWKIHZTOSLVGZ-UHFFFAOYSA-N 268.276 2.214 0 1 CEAF O=C(Cc1ccc2c(O)nc(O)nc2n1)c1ccccc1F 587368084 HXATWKSETHYJOK-UHFFFAOYSA-N 299.261 2.001 0 1 CEAF NC1CC2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587576862 PWIGPKVDYUXXKV-FBUIMKQZSA-N 297.310 2.214 0 1 CEAF Nc1ncnc2[nH]c([C@@H]3SCCc4sccc43)nc12 587036630 HVNVKXFPXANTDW-SECBINFHSA-N 289.389 2.375 0 1 CEAF COc1ccc2[nH]c(-c3ccc(N(C)C)cn3)nc2n1 587194752 NDAOFFZQIIPYHI-UHFFFAOYSA-N 269.308 2.095 0 1 CEAF COc1cncc(N)c1-c1nc2cc(F)ccc2[nH]1 587253048 ZBAATMRQEINOOG-UHFFFAOYSA-N 258.256 2.355 0 1 CEAF CC(C)c1nn(C)c2c1[C@@H](c1ncn3ccccc13)NCC2 962918459 IXEJYGYMGKFAPO-KRWDZBQOSA-N 295.390 2.426 0 1 CEAF Oc1cc(NCCc2ccc(Cl)cc2)nc(O)n1 1857590940 JSUODDTVALGQAK-UHFFFAOYSA-N 265.700 2.196 0 1 CEAF COC(=O)C1=C[C@@H](O)CC[C@H]1c1ccc(OC)cc1 5824247 LRFDUKQREILRFF-AAEUAGOBSA-N 262.305 2.033 0 1 CEAF CC(C)(C)c1ccc(C[C@@H](C[C@@H](N)C(=O)O)C(=O)O)cc1 13491584 UBYNLYQZXLOOQW-WCQYABFASA-N 293.363 2.029 0 1 CEAF O=C(Nc1ccc(F)cc1)c1ccc(Cl)[n+]([O-])c1 9054 MEWOMDUCJFJDGL-UHFFFAOYSA-N 266.659 2.365 0 1 CEAF O=C1NC(=O)C(c2ccccc2)=C1Nc1ccccc1 2035513 ACQZMAJVOPRMQJ-UHFFFAOYSA-N 264.284 2.166 0 1 CEAF in-vivo C[C@]1(O)CC[C@@H]2[C@](C)(CO)CCC[C@@]2(C)[C@H]1CCO 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COc1ccc([C@H]2C(=O)Oc3cc(O)ccc3C2=O)cc1 206808766 LLWZCAZIFHLNBC-CQSZACIVSA-N 284.267 2.286 0 1 CEAF CC(=O)NCC[C@H]1CCc2ccc(NC(C)=O)cc21 13781838 HUSHLBGTHCPYEJ-CYBMUJFWSA-N 260.337 2.201 0 1 CEAF Cc1cc(Nc2ccccc2Cl)n2nnnc2n1 199099 KJUALWFONDSRNL-UHFFFAOYSA-N 260.688 2.225 0 3 CEAF N=C(N)c1ccc2nc(-c3cc(F)ccc3O)[nH]c2c1 2047580 JOGOACSSLJEREC-UHFFFAOYSA-N 270.267 2.359 0 1 CEAF in-vivo Cc1ccc2c(c1)C(=O)N1CCS[C@H]1C(=O)S2 6522927 AYWJIQYRCOQHDR-NSHDSACASA-N 265.359 2.142 0 1 CEAF COc1cc(OC)c(OC)cc1C=CC(=O)N1CCCC1 2356439798 CUIVKXVMMSFHFP-UHFFFAOYSA-N 291.347 2.348 0 1 CEAF CC(C)C/C=C1/C[C@@H]([C@H](CO)OC(=O)CC(C)C)OC1=O 26956366 VFZQJDFQMKCYGG-MJMIMOCRSA-N 298.379 2.225 0 1 CEAF CO[C@]1(C(=O)O)[C@H](C(=O)O)[C@]12CC[C@H]1CCCC[C@@H]1C2 2356620491 URFSBOKPZYYYPQ-XBIAIPMCSA-N 282.336 2.147 0 1 CEAF CC(=CCC[C@@](C)(O)[C@]1(O)CC=C(C)CC1)CO 2356751448 HGHMVOUOMOGJCF-CABCVRRESA-N 254.370 2.318 0 1 CEAF C[C@]1(O)CCC[C@@]2(C)CC[C@@H]([C@@](C)(O)CO)C[C@H]12 2356827855 IQCWUMIWZFTOKX-QTVXIADOSA-N 256.386 2.087 0 1 CEAF CCOC(=O)[C@@]1(C)CCCN1C(=O)c1cccc(F)c1 61929326 TZSISSWZTXGSMA-OAHLLOKOSA-N 279.311 2.384 0 3 CEAF CC(=O)N1CCOc2cc(-c3cncc(F)c3)cnc21 221446881 MUMWJZLXOIABQC-UHFFFAOYSA-N 273.267 2.028 0 1 CEAF CC(C)C(=O)COc1cc2c(c3oc(=O)ccc13)OCO2 135857479 YVJYYBSLUKPNBK-UHFFFAOYSA-N 290.271 2.126 0 1 CEAF Cn1cnc(-c2ccccc2)c1NCCc1ccnc(N)n1 40974780 PLGZDDWOIXOUIE-UHFFFAOYSA-N 294.362 2.114 0 1 CEAF O=C(/C=C/c1cccn(C/C=C/c2ccccc2)c1=O)NO 143791760 KSVISRAXKWQXEI-IBYINHFXSA-N 296.326 2.080 0 1 CEAF CC(C)[C@H]1C[C@@H](O)c2coc3c2[C@]1(O)C[C@H](C)C3=O 238781172 LNTIGFGUYZCRBJ-DOKDZLDGSA-N 264.321 2.399 0 1 CEAF CN[C@H]1C[C@H](c2c[nH]c3ccc(C[C@@H]4COC(=O)N4)cc32)C1 299846936 VHUSWFDFXAXWRN-JHJVBQTASA-N 299.374 2.284 0 1 CEAF CN[C@@H](c1cccnc1)c1nc2c(Cl)ccnc2[nH]1 587225503 XGWJYAYOFGGOTB-JTQLQIEISA-N 273.727 2.315 0 1 CEAF O=C(Cc1ccccc1)NCCc1nc2ccc(O)cc2[nH]1 587228957 VGVJZOLOKGXZDN-UHFFFAOYSA-N 295.342 2.170 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(Cn1cccn1)O2 587391706 OOAHITSFAJMCSZ-HNNXBMFYSA-N 271.320 2.198 0 1 CEAF O=c1c2cc(Cl)ccc2cnn1-c1cccnc1 587653458 WOOFPIUKAQEVRW-UHFFFAOYSA-N 257.680 2.434 0 1 CEAF COC(=O)C(C)(C)[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444397 SVRXSXZDHAMJFG-YGRLFVJLSA-N 290.315 2.010 0 1 CEAF Cn1cccc1C(=O)[C@@H](c1ccccc1)N1CCOCC1 13645915 GLRWRCKFRUZWGS-MRXNPFEDSA-N 284.359 2.281 0 1 CEAF CCN(CC)CCS[C@H](N=O)c1nc(C)no1 169713441 NBZLESXDGHMIEY-JTQLQIEISA-N 258.347 2.218 0 1 CEAF COc1cccc(OC(=O)CNC(=O)c2ccccc2)c1 29219700 IBMSXZASNPENIC-UHFFFAOYSA-N 285.299 2.031 0 1 CEAF CN(C)CC[C@@H]1CN(C)C(=O)c2cc(Cl)ccc2O1 26275744 CBVASQOUUDWEFA-LLVKDONJSA-N 282.771 2.125 0 1 CEAF O=C(Nc1cccc(C(F)(F)F)c1)S(=O)(=O)O 28756397 SDQFBMYAQHWPHQ-UHFFFAOYSA-N 269.200 2.125 0 1 CEAF CS(=O)(=O)Nc1ccccc1-c1cccc2nccn12 61902203 TUXWJGFHFRVWFU-UHFFFAOYSA-N 287.344 2.373 0 3 CEAF CC(C)CCN(C)Cc1cn([C@@H]2CCCC[C@@H]2O)nn1 73198431 SVONAERXQRCYEH-CABCVRRESA-N 280.416 2.232 0 1 CEAF Cc1ccc(/C=C2\[C@@H](O)Oc3ccccc3[C@@H]2O)o1 1911579699 JIPBMTKTUJESNS-YTKQLVESSA-N 258.273 2.416 0 1 CEAF S=C(SCc1nc2ccccc2[nH]1)N1CCOCC1 84619662 DRBHXGQHCFXNDD-UHFFFAOYSA-N 293.417 2.413 0 1 CEAF CN(Cc1cccc(-c2ccc(N(C)C)cc2)c1)C(=O)CN 143351977 VXQUTPHXNVTQCI-UHFFFAOYSA-N 297.402 2.337 0 1 CEAF COc1cc2c(cc1O)OCc1c-2oc(C)cc1=O 147344898 OXPJJGUSTSCBLJ-UHFFFAOYSA-N 260.245 2.222 0 1 CEAF CN1[C@H]2CC[C@H]1[C@@H](C(N)=O)[C@@H](c1ccc(Cl)cc1)C2 253641701 RXHGLHSLIXXQJE-CRWXNKLISA-N 278.783 2.392 0 1 CEAF COc1ccc2c(c1OC)CCN1C(=O)CCC[C@H]21 299854527 AAZLWQFGWZWJMK-GFCCVEGCSA-N 261.321 2.314 0 1 CEAF C[C@H]1CC(=O)N([C@H](C)C(=O)Nc2ccc(Cl)cc2)C1=O 653840713 QINQOHPGHWZRSF-DTWKUNHWSA-N 294.738 2.062 0 1 CEAF O=C1CSC[C@H](c2nc3ccc4c(c3[nH]2)CCCC4)N1 587043714 UTOPJZKEOOHKSW-GFCCVEGCSA-N 287.388 2.346 0 1 CEAF Oc1nc(O)c2ccc(C3=Cc4ccccc4OC3)nc2n1 587562759 KDWRDEDYWMVSQB-UHFFFAOYSA-N 293.282 2.369 0 1 CEAF FC(F)C(F)(F)c1nc2nc(Cl)c[nH]c-2n1 587089613 VZPPRIZVXRLYNA-UHFFFAOYSA-N 254.574 2.315 0 1 CEAF Cc1cc2[nH]c(CS(=O)(=O)C3CCCC3)nc2c(C)n1 586925315 YVAAVLCYCOYEJT-UHFFFAOYSA-N 293.392 2.432 0 1 CEAF Nc1cccc(-c2nc3cccc(C(=O)O)c3[nH]2)c1C(=O)O 587248996 AAOZMEHXBKCSMP-UHFFFAOYSA-N 297.270 2.209 0 1 CEAF FC(F)(F)[C@](F)(Cl)c1nc2cncnc2[nH]1 587090812 YICIOWSNKBGPKP-LURJTMIESA-N 254.574 2.276 0 1 CEAF CC(=O)C[C@]1(c2nccs2)NCCc2c(C)ccnc21 963068654 BWNWKMCWRNKHSC-HNNXBMFYSA-N 287.388 2.215 0 1 CEAF Cc1cncc(-c2nn3c(c2C2CC2)NC(=O)CC3)c1 1772641405 FFQAARSNMOVRFM-UHFFFAOYSA-N 268.320 2.473 0 1 CEAF N=C1NC(=N)N(c2cccc(Cl)c2)C2(CCCC2)N1 1772635720 QICOLUIEYDEJKO-UHFFFAOYSA-N 277.759 2.479 0 1 CEAF CN(C(=O)Oc1ccc(CN)cc1)c1ccc(CN)cc1 1857557666 QJSCNUWZHFILJZ-UHFFFAOYSA-N 285.347 2.239 0 1 CEAF CO[C@H]1OC[C@@H]2[C@@H](O)[C@@H]3CC(C)(C)C[C@@H]3[C@@]3(C)C[C@@]123 15169178 YKFBEUHZLUQBGR-URWJODJYSA-N 266.381 2.429 0 1 CEAF Nc1nc(Oc2ccccc2)nc2nc(-c3ccco3)nn12 5257 ZQSNZROOZBSWNB-UHFFFAOYSA-N 294.274 2.154 0 1 CEAF F[C@@H]1CN(C2CCC2)C[C@H]1OCc1nc2cccnc2[nH]1 2356306462 MUSVYNZABMFTTQ-DGCLKSJQSA-N 290.342 2.049 0 1 CEAF COc1cccc2c1O[C@H]1c3ccccc3OC[C@@]1(O)C2 1647785 JMFKDROYJIGIGN-IRXDYDNUSA-N 284.311 2.495 0 1 CEAF CC(=CCCC1=CC(=O)OC1)C[C@@H]1C=C(C)C(=O)O1 2356375797 HRKQHGYEXVCKAX-CYBMUJFWSA-N 262.305 2.458 0 1 CEAF CCCCc1nc(Cl)c(C2=NO[C@@H](C(=O)OCC)C2)[nH]1 27192181 MGIYVNMBHKUFIP-SECBINFHSA-N 299.758 2.462 0 1 CEAF COC(=O)[C@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc(F)cc1)N2 28019359 HQXXRDHSJOKBAP-YIYPIFLZSA-N 263.312 2.223 0 1 CEAF C[C@@H]1CCCC=C[C@@H]2CC(=O)C[C@@H]2[C@H](O)C=CC(=O)O1 2356452941 IKUWMGOXYQGWPC-RJZRQDKASA-N 278.348 2.171 0 1 CEAF C[C@@H]1C[C@H](O)[C@@H]2C(=C3CC(C)(C)C[C@H]31)CO[C@@H]2O 2356835955 KVVXWIGSXBNYJY-LKKYHPLOSA-N 252.354 2.085 0 1 CEAF CCCN1CCCC[C@@H](NC(=O)OC(C)(C)C)C1=O 199261284 VGJQAPJNQXXNTB-LLVKDONJSA-N 270.373 2.302 0 3 CEAF CC(=O)Nc1ccc2nc(N(C)CCN(C)C)ccc2c1 42920318 XOQZQUHRVOFNEY-UHFFFAOYSA-N 286.379 2.191 0 1 CEAF C[C@H](OCC1CC1)c1ccc2c(n1)N1[C@H](C)CNC[C@H]1C2 82155016 HBPFKRQLQBROKQ-TYNCELHUSA-N 287.407 2.292 0 1 CEAF CC(C)[C@](C)(O)c1nc2cc3nc(O)[nH]c3cc2[nH]1 586891645 UUDXPTKCOXGXLH-ZDUSSCGKSA-N 260.297 2.008 0 1 CEAF N=c1ccc(Cc2nc3cc(Cl)cnc3[nH]2)c[nH]1 587253745 OMJMRERWCPGLPZ-UHFFFAOYSA-N 259.700 2.010 0 1 CEAF FC(F)c1c(-c2nc3cccnc3[nH]2)cnc2ncnn12 587128310 KQVLUKZQCYMUJA-UHFFFAOYSA-N 287.233 2.000 0 1 CEAF CN(C)c1ncccc1-c1nc2cc([C@H](N)N=O)ccc2[nH]1 587196501 XUKHIHBPWJVDHG-CYBMUJFWSA-N 296.334 2.415 0 1 CEAF CO[C@@H]1C(C(C)(C)O)=Cc2c(C)ccc3c2[C@@H]1OC3=O 685935628 CWEHXEUCFALXIA-KGLIPLIRSA-N 274.316 2.389 0 1 CEAF biogenic,in-vitro CCCCN1CC[C@@H]2C=CC[C@H](C(=O)OC)[C@@H]2C1=O 13813477 DGMOLAFECXOPQD-RWMBFGLXSA-N 265.353 2.000 0 3 CEAF COc1cc2oc(=O)c(C)c(OC)c2c(C)c1OC 14779967 WPMHGXPATPESHQ-UHFFFAOYSA-N 264.277 2.436 0 1 CEAF O=C(NCCc1ccccn1)n1sc2ccccc2c1=O 169311117 NIUPFWVLJIIRQA-UHFFFAOYSA-N 299.355 2.258 0 1 CEAF CC(=O)c1cc(-c2ccc3nonc3c2)c(=O)n2c1CCC2 203460982 FUPMKLGHMVVWAL-UHFFFAOYSA-N 295.298 2.200 0 3 CEAF Cc1nn(C)c2cc(N=c3[nH][nH]c4cccnc34)ccc12 1857766764 XBUOPRIADANPSX-UHFFFAOYSA-N 278.319 2.319 0 1 CEAF CCCOc1ccccc1-c1nc2[nH]ncc2c(=O)[nH]1 3802570 IYGMTQNYBNTEGD-UHFFFAOYSA-N 270.292 2.102 0 1 CEAF Cn1c(=O)c(-c2cccc(Cl)c2)nc2cncnc21 4238249 TUCNWWJUWKDVKS-UHFFFAOYSA-N 272.695 2.044 0 1 CEAF COc1ccc(CNc2nc(N)n(-c3ccccc3)n2)cc1 6732637 UCXBHMYECINVAI-UHFFFAOYSA-N 295.346 2.470 0 1 CEAF CCCCOc1cc([C@H]2CNC(=O)C2)ccc1OC 29241485 VRBRFUIIINZKKW-GFCCVEGCSA-N 263.337 2.478 0 1 CEAF COC(=O)CSc1sccc1C1OCCO1 29487879 MDZXMNNSKAZUDC-UHFFFAOYSA-N 260.336 2.059 0 1 CEAF CCc1nc2c(C)nn(C)c2c2nc(C)c(Cl)n12 27523399 BFKGHYYJDSALSY-UHFFFAOYSA-N 263.732 2.449 0 1 CEAF Cc1cc2c(cc1O)O[C@H](c1ccc(O)cc1)[C@H](O)C2=O 2356682427 USCBPBYCKSVQTN-HZPDHXFCSA-N 286.283 2.084 0 1 CEAF CN1C(=O)[C@@]2(CCN[C@H]2c2ccc(O)cc2)c2ccccc21 3015358 JWEFIUOAMDDLAK-WMZOPIPTSA-N 294.354 2.341 0 1 CEAF biogenic Cc1cccc2ncn([C@@H](C)Cn3cccn3)c(=O)c12 32580961 MRUNXQQFSFKIKL-LBPRGKRZSA-N 268.320 2.163 0 1 CEAF CCOc1cc(N(C)C)nc(NCCCOC(C)C)n1 40976368 YIYDEVMYVYUCMC-UHFFFAOYSA-N 282.388 2.168 0 1 CEAF C/C=C\Oc1cncc(N2[C@@H]3CCNC[C@@H]2CC3)c1 195156916 YHIWGIUQDNMLPU-JETCTZHCSA-N 259.353 2.325 0 1 CEAF Cc1ccc(OCc2nc3[nH]c(=N)[nH]c(Cl)c-3n2)cc1 587565389 FSMJGDBMIAXUNE-UHFFFAOYSA-N 289.726 2.258 0 1 CEAF COc1ccccc1CC(=O)c1nc2cc(CO)ccc2[nH]1 587932747 ZFMXEGXVSPFVDL-UHFFFAOYSA-N 296.326 2.489 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](COC1CCC1)O2 587402174 AKLSHKGLBWTXTA-NSHDSACASA-N 261.321 2.480 0 1 CEAF COc1cc(OC)c2[nH]c(C[S@](=O)CC3CC3)nc2c1 586957999 CFKHUWKFFCFONK-HXUWFJFHSA-N 294.376 2.239 0 1 CEAF Nc1ccnc2[nH]c([C@@H](O)c3ccccc3Cl)nc12 587059402 PVGZGQKLKYECFB-NSHDSACASA-N 274.711 2.275 0 1 CEAF COCC[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444304 YYRBSFYMCOJHKU-ABAIWWIYSA-N 262.305 2.238 0 1 CEAF Cc1cc2c(cc1F)[C@H](c1cn3cccnc3n1)NCC2 962150340 ZCJCLSDKFSYCKO-OAHLLOKOSA-N 282.322 2.412 0 1 CEAF CCCC(=O)[C@]1(C)NCCc2c(C(=O)O)cccc21 963125788 UQGDPVWKSTYPGH-OAHLLOKOSA-N 261.321 2.115 0 1 CEAF C[C@@](O)(c1ccc(O)cc1)[C@H](O)c1ccc(O)cc1 13378226 NTQHBBDWBRQLIA-HUUCEWRRSA-N 260.289 2.039 0 1 CEAF Cc1coc2c1C[C@H]1[C@](C)(O)[C@H](O)CC[C@]1(C)C2 15221505 HEPDDTBJEQRDJB-TUVASFSCSA-N 250.338 2.215 0 1 CEAF COC(=O)C(=O)[C@H]1C(=O)N(c2ccccc2)c2ccccc21 169728062 JACDQKRGWOPXDU-AWEZNQCLSA-N 295.294 2.191 0 1 CEAF COc1ccc(C(N)=O)c(OC)c1OCc1ccccc1 1614416 ABHXDGVNAYYEGS-UHFFFAOYSA-N 287.315 2.382 0 1 CEAF O=C1NC(=S)NC1=C(c1ccccc1)c1ccccc1 102955654 WJYBOYWDEWUODI-UHFFFAOYSA-N 280.352 2.450 0 1 CEAF Nc1ccc(-c2ccccc2Cl)n[n+]1CCCC(=O)O 26501460 AJJLGYSZKIWRDX-UHFFFAOYSA-O 292.746 2.137 0 1 CEAF COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1[S@@]2=O 28644725 CKWPMAZZBMOCAS-XAEJFWIOSA-N 276.357 2.297 0 1 CEAF COc1ccc(-n2cc(-c3cc(O)cc(O)c3)nn2)cc1O 28567778 FWGAPVAPPLKBTH-UHFFFAOYSA-N 299.286 2.060 0 1 CEAF CCCCCC[C@H]([C@@H](C)O)n1cnc(C(=N)N)c1 28219222 VLXLFVOVFKTXCS-ZYHUDNBSSA-N 252.362 2.059 0 1 CEAF Cc1cc2c(cc1O)O[C@@H](c1ccc(O)cc1)[C@H](O)C2=O 2356682420 USCBPBYCKSVQTN-CVEARBPZSA-N 286.283 2.084 0 1 CEAF N[C@H]1CCC[C@H](Oc2ccc3c(=O)[nH]ccc3c2)C1 66065886 KVMDQFUADAHBKC-RYUDHWBXSA-N 258.321 2.177 0 1 CEAF CCCCCC(=O)O[C@H]1C[C@H]2C[C@H](OC(C)=O)[C@@H](C1)N2C 40540403 LOYVNQOEXPLQAF-XQLPTFJDSA-N 297.395 2.277 0 1 CEAF O=Cn1[nH]c(COc2cc(Cl)cc(Cl)c2)cc1=O 95557176 HCKPIJKWEWLFPD-UHFFFAOYSA-N 287.102 2.101 0 1 CEAF CN(Cc1nccn1C)C[C@H]1CCOc2ccccc2C1 95529458 FGVNKDLDWZVDQP-AWEZNQCLSA-N 285.391 2.493 0 1 CEAF COc1ccc([C@@]23CCN[C@@H]2CC(=O)CC3)cc1OC 238733169 VCPNTULCGKJXQB-HZPDHXFCSA-N 275.348 2.057 0 1 CEAF C[C@H](N)[P@](=O)(O)C[C@H](CCCc1ccccc1)C(=O)O 253633899 KOPRSEADRLTRBR-YPMHNXCESA-N 299.307 2.285 0 1 CEAF COc1ccc(Cc2nc3cc[nH]c(=N)c3[nH]2)c(F)c1 587150157 ZWEKCWOVTBDSPF-UHFFFAOYSA-N 272.283 2.109 0 1 CEAF CS(=O)(=O)/C=C\c1nc2cc(Cl)c(Cl)nc2[nH]1 586923515 OPAVFDVYMQYSPH-IHWYPQMZSA-N 292.147 2.280 0 1 CEAF CC(C)c1cc2c(O)nc(O)nc2nc1[C@@H]1CCCNC1 587554578 JOANQTOHPKPPJO-SECBINFHSA-N 288.351 2.026 0 1 CEAF COC(=O)c1ccc2nc([C@H](C(C)C)N(C)C)[nH]c2n1 587199188 YYLXFTQMPCJMOH-NSHDSACASA-N 276.340 2.003 0 1 CEAF Cc1nc(-c2c[nH]cc2-c2nc3c(O)ncnc3[nH]2)cs1 587022520 ZNLAXZRPHVKSFN-UHFFFAOYSA-N 298.331 2.486 0 1 CEAF COc1cc2c3c(c1)O[C@](C)(c1ccc(O)cn1)[C@@H](C2)C3=O 587436435 QSYJZOMKOLWDAC-SJCJKPOMSA-N 297.310 2.459 0 1 CEAF N=C(N)c1ccc2nc([C@@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c2c1 586883745 DJHMCVWKMMTGRA-JFGNBEQYSA-N 294.358 2.486 0 1 CEAF COc1cc2nc(CC[C@@H](C)CC(=O)O)[nH]c2cn1 587963435 WIAQNIGAIOUSDW-MRVPVSSYSA-N 263.297 2.010 0 1 CEAF COc1cc2c3c(c1)O[C@@H](c1cccnc1O)[C@@H](C2)C3=O 587436039 MPCBGZWPYRZVIR-NHYWBVRUSA-N 283.283 2.285 0 1 CEAF Cc1c(-c2ccc3c(O)nc(O)nc3n2)cnn1C(C)(C)C 587557664 LOOZUSKXPUXHPI-UHFFFAOYSA-N 299.334 2.363 0 1 CEAF Cc1[nH]c2c(C(=O)O)cccc2c1Cn1cccn1 587639326 RNOHFNHCBULYEJ-UHFFFAOYSA-N 255.277 2.419 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccncc1O)O2 587393846 ALIZSNNZZDQCKU-AWEZNQCLSA-N 270.288 2.384 0 1 CEAF Cc1nc(C2CC2)sc1-c1nc2c(O)ncnc2[nH]1 587012833 VHUTVZKDROIGIS-UHFFFAOYSA-N 273.321 2.368 0 1 CEAF C[C@H](O)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587612433 VIYJWWSZFWQRGU-VAHXTSCQSA-N 286.283 2.103 0 1 CEAF Cc1ccc(-n2sc(=O)n(-c3ccccc3)c2=O)cc1 1857635537 XOEFHZZTIUETAN-UHFFFAOYSA-N 284.340 2.358 0 1 CEAF C[C@H](c1c(O)c2ccccc2n(C)c1=O)C(C)(C)O 14685271 KMMXSSSTIJWATP-SECBINFHSA-N 261.321 2.119 0 1 CEAF Cc1cccc2c(=O)[nH]c(-c3ccc(N)cc3)nc12 13782475 RFMIZKCQNUDSTO-UHFFFAOYSA-N 251.289 2.481 0 1 CEAF in-vivo C[C@H](NCC1CC1)c1onc(-c2cccnc2)c1C(=O)O 2356370116 XFYMTIAIMFYOPI-VIFPVBQESA-N 287.319 2.495 0 1 CEAF CN1[C@H]2CC[C@@H]1CC(OC(=O)COc1ccccc1)C2 28101402 FSWDRWKSFGBDPK-NNQSOWQGSA-N 275.348 2.234 0 1 CEAF CC[C@H](C)[C@H](Nc1nc2ccccc2c(=O)o1)C(=O)OC 27527134 RIMPROCBIPNZTE-CABZTGNLSA-N 290.319 2.188 0 1 CEAF CC(C)[C@@H]1C[C@H](O)c2coc3c2[C@@]1(O)C[C@@H](C)C3=O 2356587456 LNTIGFGUYZCRBJ-UXFCWIETSA-N 264.321 2.399 0 1 CEAF C[C@H](CC=CC(C)(C)O)[C@@H]1CC[C@](C)(O)[C@H](O)C1 2356711459 ZITIZEOASAIDKB-BHPKHCPMSA-N 256.386 2.252 0 1 CEAF O=C1C[C@H](O)C[C@H](/C=C/c2ccccc2Cl)O1 29408675 MWTMHMDSZNWXEW-PVTPVBHGSA-N 252.697 2.420 0 1 CEAF N[C@@H]1CSCON2CCc3c([nH]c4ccccc34)[C@H]12 3599993 SFAMFXNCPDEYGA-RISCZKNCSA-N 275.377 2.030 0 1 CEAF biogenic O=C1O[C@H](Cn2sccc2=O)CN1c1ccc(F)cc1 45253495 YEEXTFCYBDACEF-NSHDSACASA-N 294.307 2.074 0 1 CEAF Cc1nonc1C(=O)CSc1nc2ccccc2[nH]1 82053338 KDNHZNPGZNIHOF-UHFFFAOYSA-N 274.305 2.229 0 1 CEAF c1ccc(OCc2cc(OC[C@@H]3CCCN3)no2)cc1 95559873 JUWUZLUBIRHYMM-LBPRGKRZSA-N 274.320 2.384 0 1 CEAF Cc1ccc2cc(C(=O)NC3=NCCS3)n(C)c2c1 95755679 VIEYZDIYONIOGU-UHFFFAOYSA-N 273.361 2.319 0 1 CEAF c1ccc(CCN[C@]23O[C@H]4[C@@H]5[C@H]6C[C@H]([C@@H]52)[C@H]2[C@H]3[C@H]4[C@H]62)cc1 253658929 BYVQTJXYHQZWAC-PTDNPXRZSA-N 279.383 2.302 0 1 CEAF N[C@H]1CC[C@@H]1c1nc2cc(C(F)(F)F)cnc2[nH]1 587246412 INNBDZOKIMXOQL-BQBZGAKWSA-N 256.231 2.181 0 1 CEAF COc1cc2c3c(c1)O[C@@H](c1[nH]ccc1C(=O)O)[C@@H](C2)C3=O 587436836 BHESFOOXGBBQKF-ZUZCIYMTSA-N 299.282 2.210 0 1 CEAF CCOc1ccc(OCC)c(-c2nc3c[nH]c(=N)[nH]c-3n2)c1 587778724 RAUAXKUMIMFXRK-UHFFFAOYSA-N 299.334 2.181 0 1 CEAF CCOC(=O)Cc1nc2c(Cl)c(Cl)cnc2[nH]1 587777364 IPIIVUDLYUDDML-UHFFFAOYSA-N 274.107 2.370 0 1 CEAF COc1cc2c3c(c1)O[C@H](c1cn(C)nc1C)[C@@H](C2)C3=O 587433632 ZZBCMTHMGLEWTC-ZBEGNZNMSA-N 284.315 2.226 0 1 CEAF N=c1cc[nH]cc1-c1nc2ccnc(Br)c2[nH]1 587249940 TZDLPIRWULSUSC-UHFFFAOYSA-N 290.124 2.195 0 1 CEAF CS(=O)(=O)c1cccc(-c2nc3cc(F)cnc3[nH]2)c1 586925702 IVERSHBMPFEZSC-UHFFFAOYSA-N 291.307 2.168 0 1 CEAF Cc1nccc2nc(-c3ccc(N(C)C)cn3)[nH]c12 587194295 CDFADKBIRSJIFS-UHFFFAOYSA-N 253.309 2.394 0 1 CEAF CC[C@@]1(C(C)=O)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587446395 WIMXXBNQBJTMDJ-ABAIWWIYSA-N 260.289 2.180 0 1 CEAF O=C(Cc1nc2cc(F)cnc2[nH]1)OCc1ccccc1 587782018 OUWWSMXEILSZAT-UHFFFAOYSA-N 285.278 2.383 0 1 CEAF Cc1sc2c(c1C)C(=O)N/C(=C\CCC(=O)O)N2 958589412 RRQQOFQVDRGISJ-XBXARRHUSA-N 266.322 2.226 0 1 CEAF C[C@@H]1SCC[C@@]12NCCc1nc3ccccn3c12 962979718 ACLKYUUZEOZYDC-IINYFYTJSA-N 259.378 2.201 0 1 CEAF CCC[C@H](O)C[C@@H]1CC=C[C@@H](C[C@@H](O)CC)N1C 14444790 VTAUDMKQDLSFJI-AJNGGQMLSA-N 255.402 2.327 0 1 CEAF COC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@@H]1c1cc(F)cc(F)c1)N2 169360095 BTXOQFKISOWLCT-CRWXNKLISA-N 281.302 2.362 0 1 CEAF Cc1ccc(C)c(CN2CCn3cc(O)c(=O)cc3C2)c1 1857613721 OFEMDIHBDPKVHF-UHFFFAOYSA-N 284.359 2.187 0 1 CEAF CC(=O)N[C@@H](C(=O)NCc1ccccc1)c1ccc(C)o1 13890112 FMXRXBXPZSEKCO-OAHLLOKOSA-N 286.331 2.082 0 1 CEAF CC[C@@H](C)NC(=O)Cc1c(C(=O)O)[nH]c2ccccc12 211648 OKNJIMQHECEXKD-SECBINFHSA-N 274.320 2.323 0 1 CEAF OC1(c2ccccc2)C[C@@H]2CC[C@H](C1)N2c1ncccn1 6746530 XOOMXWFYJIDQND-FKEKPDDDSA-N 281.359 2.496 0 1 CEAF O=C1Cc2c(O)cc(O)cc2O[C@@H]1c1ccccc1 116391874 MWIUEOPOSCBRIN-OAHLLOKOSA-N 256.257 2.343 0 1 CEAF CC(=CCC(=O)O)CC=CC[C@@H](C)[C@H](O)CC(=O)O 2356597466 IJESKJBEGUUTIB-VXGBXAGGSA-N 270.325 2.216 0 1 CEAF CC1=CC[C@H](C(C)=C[C@@H](O)[C@@H](O)C(C)(C)O)CC1 2356781102 AKKKUKIATLHYKF-BFHYXJOUSA-N 254.370 2.172 0 1 CEAF C[C@H]1ON=C(c2cccc3ccccc23)N(C)C1=O 61929439 RJJMNCWOQAHLMY-SNVBAGLBSA-N 254.289 2.379 0 3 CEAF C=c1[nH]oc(=O)/c1=C\c1ccc(-c2ccc(Cl)cc2)o1 33874076 NTWARUIGLLLJKX-JYRVWZFOSA-N 287.702 2.120 0 1 CEAF Nc1nc2ncccc2cc1C(=O)NC1CCCCC1 199202043 WTAZNFYDFOFVTE-UHFFFAOYSA-N 270.336 2.275 0 3 CEAF Nc1n[nH]c(-c2ccc(O)cc2O)c1-c1ccc(O)cc1 95920745 QJXCNANYVSBOBZ-UHFFFAOYSA-N 283.287 2.443 0 1 CEAF in-vitro COc1ccc2[nH]c(-c3ccc(CO)cc3)nc2n1 586895536 LRPLMWQUNIKFMZ-UHFFFAOYSA-N 255.277 2.126 0 1 CEAF COc1cc2c3c(c1)O[C@H](c1cc(C)nn1C)[C@@H](C2)C3=O 587430438 FNMPGSQHFMXGCB-ZBEGNZNMSA-N 284.315 2.226 0 1 CEAF COc1cc2c3c(c1)OC1(CCN(C4CC4)CC1)[C@@H](C2)C3=O 587437959 MGYXWVASGWJYBN-AWEZNQCLSA-N 299.370 2.440 0 1 CEAF OCc1cccc(-c2nc3cc4c(cc3[nH]2)OCCO4)c1 586895190 TVKNWPQPYDDPLD-UHFFFAOYSA-N 282.299 2.493 0 1 CEAF NC(=O)Nc1cccc(-c2nc3ccc(O)cc3[nH]2)c1 587242158 ODKBXRUCMBXJPC-UHFFFAOYSA-N 268.276 2.426 0 1 CEAF C[C@@]1(c2nc3cnncc3[nH]2)C=C(c2ccccc2F)NO1 587158485 XFBJFLIHOUIVFG-HNNXBMFYSA-N 297.293 2.283 0 1 CEAF O=C1C=C(c2ccccc2)/C(=C/Br)N1 1857563232 NLOHXDKGPNOLTA-YFHOEESVSA-N 250.095 2.436 0 1 CEAF CNC(=O)c1ccc2c(-c3nc4ccccc4[nH]3)n[nH]c2c1 1772602966 FNFQHFSGICQHTA-UHFFFAOYSA-N 291.314 2.466 0 1 CEAF CC(C)(C)OC(=O)C[C@@]12CCCC[C@@H]1NC(=O)O2 12472879 KTWGVHFTXVIIAD-ZANVPECISA-N 255.314 2.139 0 3 CEAF O=c1cc(NNc2cccc(F)c2)[nH]c(=S)[nH]1 17259637 IGMIEXHTRBYSBU-UHFFFAOYSA-N 252.274 2.011 0 1 CEAF C[C@H]1O[C@H](COCc2ccccc2)Cc2n[nH]c(O)c21 169304191 GHECSRYOMHDBEL-PWSUYJOCSA-N 274.320 2.334 0 3 CEAF CC(C)=CCc1cc2c(c(C=O)c1O)CC[C@H](O)O2 2356412055 GLYUARORCXLDLF-CQSZACIVSA-N 262.305 2.357 0 1 CEAF COC(=O)C1=C(c2nccs2)C[C@@H]2CC[C@@H]1O2 101501167 NBWNRWXBZFXLJY-CBAPKCEASA-N 251.307 2.021 0 1 CEAF O=S(=O)(Oc1cccc2cccnc12)c1ccccn1 53243788 OTVZDRHZKMYSMN-UHFFFAOYSA-N 286.312 2.398 0 1 CEAF C=C(C(=O)OC)[C@@H](OC(C)=O)c1ccc(F)cc1 34398168 VOKMZEJABNLUSJ-GFCCVEGCSA-N 252.241 2.159 0 1 CEAF COc1ccc2cccc(CC3=NC(=O)NC3=O)c2c1 40380512 PLQPYUHDARVGQP-UHFFFAOYSA-N 268.272 2.082 0 1 CEAF O=C(c1coc(-c2cccs2)n1)N1CCC[C@H](CO)C1 82081259 TYYSWCMAGBMLGH-JTQLQIEISA-N 292.360 2.248 0 1 CEAF C[C@]1(CO)CCC[C@]2(C)[C@@H]3C(=CC[C@@H]12)CO[C@H]3O 238772659 ITHRNWHTTAXXMB-JARUQAPTSA-N 252.354 2.086 0 1 CEAF COc1ccc(-c2nc3cccc4c(=O)[nH]nc([nH]2)c34)cc1 299863170 ORIGEUAHPHLDRW-UHFFFAOYSA-N 292.298 2.475 0 1 CEAF COc1ccccc1CC(=O)c1nc2c(OC)nccc2[nH]1 587928921 DSVARBAXXHWOQO-UHFFFAOYSA-N 297.314 2.401 0 1 CEAF NC(=O)Nc1cccc(-c2nc3cc(F)cnc3[nH]2)c1 587241511 DWYUQWGNIACZCB-UHFFFAOYSA-N 271.255 2.255 0 1 CEAF CCOC(=O)Cc1ccc2nc([C@@H]3CCOC3)[nH]c2c1 586911728 MBFHIRKFPSNWAU-LLVKDONJSA-N 274.320 2.172 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1c[nH]ccc1=N)O2 587391421 TWCHLEUQEPLWNQ-MRXNPFEDSA-N 283.331 2.265 0 1 CEAF CC[C@]1(c2ccnn2C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587431343 JYNLKRIEEFFUMB-PXAZEXFGSA-N 298.342 2.482 0 1 CEAF COc1ccc([C@@H](O)[C@@H](C)c2nc3cncnc3[nH]2)cc1 587935687 IKABIRYLWOLZPL-RNCFNFMXSA-N 284.319 2.199 0 1 CEAF COc1cc2nc([C@H]3CC(=O)OC3(C)C)[nH]c2cc1OC 586907560 HWLMVZZJNPIQAV-MRVPVSSYSA-N 290.319 2.389 0 1 CEAF c1c2c(cc3[nH]c(C4CC5(COC5)C4)nc13)OCO2 586915706 QLTYGDKIHZXCLZ-UHFFFAOYSA-N 258.277 2.186 0 1 CEAF Cc1ccc(S[C@H]2CC(=O)[C@@H]3OC[C@H]2O3)cc1 526057 KYHDTLXGDRSNNX-FRRDWIJNSA-N 250.319 2.170 0 1 CEAF C[C@@H](c1ccccc1)n1c(O)nc2ncc(C#N)nc21 114951714 UPHGKXBLNGRTEU-VIFPVBQESA-N 265.276 2.013 0 1 CEAF Cc1cn(C2CCN(Cc3ccccc3)CC2)c(=O)nc1O 1772633448 ZZCBCCYHZUKFDY-UHFFFAOYSA-N 299.374 2.094 0 1 CEAF CCC/C=C/CCC(=O)[C@@H](C)C(=O)N1CCC[C@@H]1CO 14692060 HFWMLSNVDWMIEV-QAMKJQMISA-N 281.396 2.311 0 1 CEAF CCOC(=O)c1c(C=O)[nH]c(C(=O)NC(C)(C)C)c1CC 14957362 PQNURZDCFRKQQG-UHFFFAOYSA-N 294.351 2.095 0 1 CEAF O[C@@]1(c2ccccc2)c2cc(F)ccc2C2=NCCN21 3610025 RVROVJJHPUKGLK-INIZCTEOSA-N 268.291 2.095 0 1 CEAF COc1ccc2[nH]cc(C(=O)NC3C[C@@H]4CC[C@@H](C3)N4)c2c1 101633444 YGIAISDOARLTNV-QWRGUYRKSA-N 299.374 2.189 0 1 CEAF C[C@H]1C(=O)O[C@H]2O[C@]3(C)CC[C@@H]4[C@H](C)CC[C@@H]1[C@@]24O3 100042770 ZQGMLVQZBIKKMP-QTFBQYBJSA-N 266.337 2.463 0 1 CEAF biogenic,in-vitro CCc1nc2[nH]ncc2c2nc(-c3ccccc3)nn12 27209955 MHWGNSVLNNQWIZ-UHFFFAOYSA-N 264.292 2.230 0 1 CEAF Cc1nn2c(N)nnc2cc1Cc1ccccc1Cl 26267108 BDWQUAIZOPWHCF-UHFFFAOYSA-N 273.727 2.259 0 1 CEAF COC(=O)NC1=NC[C@@H](c2cccc(Cl)c2)N1C 27713328 ZSOKHPWRSHCIII-JTQLQIEISA-N 267.716 2.039 0 1 CEAF c1c(CN2CCCCC2)nnn1CCCN1CCCCC1 66114226 RJNIWOVAVGYJBE-UHFFFAOYSA-N 291.443 2.140 0 1 CEAF CC(C)NC(=O)[C@]1(C)CCN1CCC(=O)c1ccccc1 61907875 JDRYFJPYUQNJST-KRWDZBQOSA-N 288.391 2.248 0 3 CEAF CC1=C[C@@]23O[C@@H]4CC[C@](C)([C@@]4(CO)O2)[C@@]3(C)CC1 2356639494 SFDJEINPFSNJBN-QKGCVVFFSA-N 250.338 2.389 0 1 CEAF C[C@@H]1C[C@H]2Cc3nc(O)ccc3[C@H]3CN[C@H](C1)[C@H]2C3 2356700895 KXMCGZUTJGGJIH-QJRXBVQLSA-N 258.365 2.451 0 1 CEAF CC(C=CC[C@]1(O)C=C(C)[C@H](O)C[C@@H]1C)=CC(=O)O 2356720871 MCONZHNXUHLJGZ-GUTXKFCHSA-N 266.337 2.042 0 1 CEAF CN(C)C(=O)N1CCc2c(COCC3CC3)cncc2C1 96086783 XPISCYZLRFCNQD-UHFFFAOYSA-N 289.379 2.048 0 1 CEAF N[C@@]1(c2nc3cc(Cl)cc(Cl)c3[nH]2)CCOC1 587247654 WKWXNQMWXDASGP-NSHDSACASA-N 272.135 2.444 0 1 CEAF COc1ccc(OC)n1-c1cnc(C)c(Br)n1 587941354 ODYBQLHEZXJYFT-UHFFFAOYSA-N 298.140 2.355 0 1 CEAF O=C(O)c1nc2nc(O)nc(O)c2cc1C1CCCCC1 587562282 UUGOBMHWZNZXDE-UHFFFAOYSA-N 289.291 2.182 0 1 CEAF Nc1c(-c2nc3cncnc3[nH]2)cnc2c(F)cccc12 587175748 AERWTIFQKUZHRW-UHFFFAOYSA-N 280.266 2.289 0 1 CEAF CCOc1cc([C@@H](N)N=O)cc(Br)c1O 957564532 ZDKMJODXNVWRKO-VIFPVBQESA-N 275.102 2.277 0 1 CEAF Cc1nc(C)c([C@@H]2NCCc3ccc(F)c(C)c32)c(N)n1 962093995 QYFVEOOEGXRZSY-OAHLLOKOSA-N 286.354 2.358 0 1 CEAF Cc1cc(Cl)cc2c1N[C@@H](c1cn[nH]c1)NC2=O 1857635951 OIMSNLYNINEIMJ-LLVKDONJSA-N 262.700 2.226 0 1 CEAF CO[C@@H]1C2=C(C)C(=O)OC2=C[C@@]2(O)CCC[C@H](C)[C@@]12C 13486033 NWIQYROLUSXJOB-VCPCVOAUSA-N 278.348 2.330 0 1 CEAF CC(C)(O)[C@H](O)Cc1c2occc2cc2ccc(=O)oc12 14719020 MNHMQMCKMMXJMO-GFCCVEGCSA-N 288.299 2.214 0 1 CEAF C[C@H](O)CCC/C=C/C[C@@H](O)/C=C/C=C/C(=O)O 15117404 OEZQQSZLPKFDKK-MIROKTPMSA-N 254.326 2.042 0 1 CEAF CCn1c(=O)ccc2cnc(NCc3ccccc3)nc21 13835402 VGAGEGAWKUXMMZ-UHFFFAOYSA-N 280.331 2.424 0 1 CEAF COc1ccc(OC)c([C@H]2CN(C(C)C)CCO2)c1 26575880 LVIAPFXPPMSTFF-OAHLLOKOSA-N 265.353 2.486 0 1 CEAF O=C(c1ccccc1)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 1063773 HODDQHCNQOBZKP-UKRRQHHQSA-N 294.354 2.108 0 1 CEAF CCC[C@H](O)[C@H](O)C[C@@H]1OCc2cccc(OC)c21 2356335396 YYSIAZPGBWLPDR-SCRDCRAPSA-N 266.337 2.179 0 1 CEAF CC1(C)[C@@H](O)C(=O)C[C@@]1(C)c1ccc(C(=O)O)cc1 2356336415 KJCUFCRMRPHAFY-WFASDCNBSA-N 262.305 2.002 0 1 CEAF CC1(C)[C@H](O)CC[C@]23CO[C@@H]4OCC(=CC[C@@H]12)[C@H]43 100779630 DJJQAEJJUDCQHY-PFFFPCNUSA-N 250.338 2.103 0 1 CEAF endogenous,in-man COC(=O)[C@@H]1[C@@H](c2cccs2)C[C@H]2CC[C@H]1N2C 100651690 OMCHIARCKMEFQQ-PRULPYPASA-N 265.378 2.487 0 1 CEAF C[C@H]1CCc2sc3c(c2C1)CN1C(=N3)NC(=O)[C@@H]1C 27209866 JGXXZYLPJOBAIL-YUMQZZPRSA-N 275.377 2.194 0 1 CEAF CC[C@@H](NC(C)C)[C@H](O)c1cc(O)cc2[nH]c(=O)ccc12 27718367 JHLIBIJQWPLLFZ-CZUORRHYSA-N 290.363 2.044 0 1 CEAF CO[C@]1(CCO)O[C@@H]2C[C@H](C)C=C3C=C[C@](C)(O)[C@]1(C)[C@@H]32 2356628697 BKKVQYQKBXOJNU-LLDYLOADSA-N 294.391 2.020 0 1 CEAF CCC(=O)c1ccc2c(c1)sc(=O)n2CCN(C)C 39154257 JOPYAIURWJLUOY-UHFFFAOYSA-N 278.377 2.217 0 1 CEAF CC1=C2CC(=O)[C@H](C)CC/C=C(/C)C[C@@]2(O)OC1=O 70454901 SCOXWKWLFRIELY-UDFLQURGSA-N 264.321 2.274 0 1 CEAF biogenic,in-vitro CNC1CN(c2ncnc3c2oc2ccc(Cl)cc23)C1 49070614 OYMJTEMKKMATMC-UHFFFAOYSA-N 288.738 2.437 0 1 CEAF C[C@H](O)CC[C@H]1[C@@H]2C[C@H]3[C@@H](C[C@]12C)OC(=O)[C@@H]3C 238736068 KOPULWGQPWTCEP-DHAORYKASA-N 252.354 2.371 0 1 CEAF biogenic Cc1cnc(C(=O)Nc2ccc3[nH]c(C)cc3c2)c(N)n1 618008649 PUXFEGSCCNFQBR-UHFFFAOYSA-N 281.319 2.409 0 1 CEAF O[C@@]12[C@@H]3[C@H]4C[C@@H]5[C@@H]3[C@H]([C@@H]3[C@H]5[C@@H]4[C@H]31)N2Cc1ccccc1F 261114306 IMRYAGOXASAULY-YRKUHZQLSA-N 283.346 2.086 0 1 CEAF ONCCCCCOc1ccc2ccc(O)nc2c1 299839098 PXBZQNBZUNWGNW-UHFFFAOYSA-N 262.309 2.468 0 1 CEAF CNC(=O)OCC[C@H](CC[C@@H](O)c1ccccc1)N(C)C 473083494 BUPRKMYOOYIBQI-LSDHHAIUSA-N 294.395 2.177 0 1 CEAF O=C1CSC[C@@H](c2nc3cccc(Cl)c3[nH]2)N1 587044411 VURQOKGCTWNQDU-QMMMGPOBSA-N 267.741 2.120 0 1 CEAF Nc1cc2nc(CCc3cccc(O)c3)[nH]c2cc1N 586896608 VHLPZVHKNKSRAR-UHFFFAOYSA-N 268.320 2.218 0 1 CEAF C[C@@H](c1nc2ccnc(O)c2[nH]1)n1cc(Cl)cn1 587081553 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27860457 HQRRHGZAZVWSPF-KRWDZBQOSA-N 282.318 2.289 0 1 CEAF CC=C(C)C(=O)O[C@H]1Oc2cc(C)ccc2[C@@]1(C)O 2356406211 QBRJXXZJFOHOGJ-HUUCEWRRSA-N 262.305 2.430 0 1 CEAF Clc1ccccc1-n1nnc(-c2cccnc2)n1 103238428 BPLVPTMLQSLBGZ-UHFFFAOYSA-N 257.684 2.378 0 1 CEAF Cc1cc2nc(-c3ccc4[nH]cnc4c3)cc(O)n2n1 103524968 VAKGRWBAQGRRAW-UHFFFAOYSA-N 265.276 2.287 0 1 CEAF O=c1[nH]c(COCCc2cccc(F)c2)nc2ncccc12 58590604 QRTAIKYNFAOBDF-UHFFFAOYSA-N 299.305 2.217 0 1 CEAF N[C@H]1CC[C@@H](n2cnc3cnc4[nH]ccc4c32)CC1 101537460 YWFKBVSIOXRKIU-MGCOHNPYSA-N 255.325 2.355 0 1 CEAF CC(=O)Nc1cncc(-c2cccc(N(C)C)c2)n1 61898611 XQUQJOUXMLILIO-UHFFFAOYSA-N 256.309 2.168 0 3 CEAF Nc1ccc(-n2ccnc2)cc1NC(=O)c1cccnc1 29127435 ZAIWVXFKSPNRJF-UHFFFAOYSA-N 279.303 2.102 0 1 CEAF c1cc(N2CCOCC2)ccc1-c1ccc2nncn2c1 61930797 XDVIDBUJQWRISI-UHFFFAOYSA-N 280.331 2.233 0 3 CEAF CN1C(=O)[C@]2(c3ccccc3)C[C@H]1C(=O)Nc1ccccc12 26752229 DABKCOIMTPVKKO-YJBOKZPZSA-N 292.338 2.156 0 1 CEAF CC=C1C[C@H]2C=Nc3c(ccc(OC)c3O)C(=O)N2C1 2356679744 FOMJEHKAWAOFOV-JTQLQIEISA-N 272.304 2.278 0 1 CEAF O=C(O)[C@@H]1CCCN(C(=O)/C=C/c2ccccc2)CC1 61908167 HXGKEKXIWLMJME-MYSGNRETSA-N 273.332 2.413 0 3 CEAF CCCCCC(=O)CC[C@@H]1C(=O)C[C@H](O)[C@H]1CCC(=O)O 504557612 CIXGXJHOQWHINC-YDHLFZDLSA-N 298.379 2.347 0 1 CEAF biogenic CCCN1CCO[C@@H]2c3cc(C(=O)NC)ccc3CC[C@H]21 40421094 GVOGXTVYHLDSDH-HZPDHXFCSA-N 288.391 2.144 0 1 CEAF CCOC(=O)/C=C/n1nnc(-c2ccccc2Cl)n1 45498150 ZHJJBGJNOKRGOO-BQYQJAHWSA-N 278.699 2.027 0 1 CEAF Cc1cc(O)ccc1NC(=O)c1cc(NC2CC2)ncn1 49032672 YPFNIUYRUIDNJX-UHFFFAOYSA-N 284.319 2.317 0 1 CEAF Cc1ccccc1O[C@@H]1c2ccccc2C[C@]1(O)CN 40845576 LXXOMHAIVSCBSY-SJORKVTESA-N 269.344 2.361 0 1 CEAF Fc1cccc(CCN[C@]23O[C@@H]4[C@H]5[C@@H]2[C@H]2C[C@@H]5[C@@H]5[C@@H]2[C@@H]3[C@H]45)c1 195259643 CWYDYWFZPBTTIM-VPHKNSERSA-N 297.373 2.441 0 1 CEAF CC(C)[C@H]1Oc2c(ccc3c2[C@H](O)O[C@@H](C)C3)C1=O 238784674 AVYZYONEAKDESK-RPAKXZQJSA-N 262.305 2.238 0 1 CEAF CC[C@H](O)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 586901670 WPAPCRCIMYOAMZ-VKHMYHEASA-N 280.637 2.420 0 1 CEAF C[C@@H](F)[C@H](N)c1nc2ccc(Br)c(O)c2[nH]1 587123376 IRAUHROXLJIOAH-FBCQKBJTSA-N 288.120 2.389 0 1 CEAF Oc1ncnc2[nH]c([C@@H]3C[C@]34CCc3ccccc34)nc12 586891134 SUQFQNHTHCOJFV-ZBEGNZNMSA-N 278.315 2.430 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(Cn1nccc1C)[C@@H](C2)C3=O 587431649 LLTGOZZPQQBMFJ-GUYCJALGSA-N 298.342 2.406 0 1 CEAF Cc1nccc2[nH]c(CCNC(=O)Cc3ccccc3)nc12 587228705 QALQKYOMOFFCBM-UHFFFAOYSA-N 294.358 2.168 0 1 CEAF Nc1c(-c2nc3ncc[nH]c-3n2)cnc2c(F)cccc12 587176817 TVXAMFVAOCWGPC-UHFFFAOYSA-N 280.266 2.241 0 1 CEAF Oc1nc2cc3nc(CCOCC4CC4)[nH]c3cc2[nH]1 587783372 QCWZIDPAIVSPCQ-UHFFFAOYSA-N 272.308 2.114 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccnn1C)O2 587391636 OAFDODMBKNDKIN-OAHLLOKOSA-N 271.320 2.191 0 1 CEAF CC1=CC([N+](=O)[O-])=C/C(=C2\C=CC=C(C)[N+]2=O)N1O 218686052 JBPUAZLYAPEOLE-QXMHVHEDSA-N 262.245 2.220 0 1 CEAF C[C@H]1C[C@H](OC(=O)[C@@H]2CCC(=O)N2)CC(C)(C)C1 5752118 FXAAOALUHHXBSO-DCAQKATOSA-N 253.342 2.023 0 1 CEAF investigational CC(C)Nc1nc2nonc2nc1NCc1ccccc1 12201640 YPHLZSHTKHMBGX-UHFFFAOYSA-N 284.323 2.445 0 1 CEAF CCCn1c(=O)cc(Nc2ccc3c(c2)CCC3)[nH]c1=O 13798102 DDIPPVJWSIFZPH-UHFFFAOYSA-N 285.347 2.179 0 1 CEAF CN(C)CCc1nc(-c2cn(C)c3ccccc23)no1 13860823 AVEBCHZFMXCIIB-UHFFFAOYSA-N 270.336 2.332 0 1 CEAF CC1=CC[C@H]([C@](C)(O)/C=C/[C@@H](O)C(C)(C)O)CC1 14859880 LWZJOPWOCKMHSC-PDIRELQUSA-N 254.370 2.172 0 1 CEAF CCC(CC)Oc1cc(C(=O)O)cc(N)c1NC(C)=O 14944968 FWHGOPBCXHOTDC-UHFFFAOYSA-N 280.324 2.493 0 1 CEAF CC[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)Cc1ccccc1 2356412670 XNBWKBWFYQPMIN-IKGGRYGDSA-N 286.419 2.466 0 1 CEAF NS(=O)(=O)c1ccc2[nH]c(-c3ccccc3)cc2c1 9189883 JJLFNYFHTWLOPF-UHFFFAOYSA-N 272.329 2.482 0 1 CEAF O=C(O)c1c(O)cccc1CCc1cc(O)ccc1O 28861939 FKLYXUHQTPAPPB-UHFFFAOYSA-N 274.272 2.287 0 1 CEAF CCCc1c(OC)ccc2c(O)c3nnnc-3oc12 26573446 ZWHKFNTWWROYQF-UHFFFAOYSA-N 259.265 2.389 0 1 CEAF C[C@@H](C(=O)O)c1ccc(N[C@H]2CCC[C@@H]2O)cc1F 84711468 RAPNSCJOLDZWBV-JCOFBHIZSA-N 267.300 2.339 0 1 CEAF CC(=O)Nc1nc2ccc(-c3ccsc3)cn2n1 84739446 KUCZZOLXOHHCEA-UHFFFAOYSA-N 258.306 2.416 0 1 CEAF CCOC(=O)[C@H]1Nc2ccccc2[S@@](=O)n2cccc21 96908747 UCVBERHYWRPSKL-RBZFPXEDSA-N 290.344 2.089 0 1 CEAF Cc1cc(N)nc(CCc2cncc(N(C)C)c2)c1 653873818 SHROCHYCYLADBD-UHFFFAOYSA-N 256.353 2.218 0 1 CEAF COc1cncc2nc(CC[C@@H](C)CC(=O)O)[nH]c12 587962955 LOKMHRWXTNRUMQ-MRVPVSSYSA-N 263.297 2.010 0 1 CEAF Nc1c(-c2nc3c(N)ccnc3[nH]2)cnc2c(F)cccc12 587175958 DBOVQGSSQHRPER-UHFFFAOYSA-N 294.293 2.477 0 1 CEAF COC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)C[C@@](C)(O)[C@@H](C)O 169358049 CKWFXHNQQBEUKJ-NIJXVYBESA-N 272.385 2.290 0 1 CEAF CC(=O)NN1C(=O)[C@H](Cc2ccccc2)c2ccccc21 5602308 DYWGKGNRXOWDLO-OAHLLOKOSA-N 280.327 2.411 0 1 CEAF O=C1NC[C@H](c2ccccc2)N(CC2CCCCC2)C1=O 13662252 DNOWZHQZGPVGRX-OAHLLOKOSA-N 286.375 2.266 0 3 CEAF Cc1ccc(SCCN2CC[C@@H](O)CCC2=O)cc1 15935336 LRIFZHQFRHMPAP-ZDUSSCGKSA-N 279.405 2.461 0 3 CEAF NC(=O)c1ccc2n[nH]c(C#Cc3ccccc3)c2c1 164791113 HHMXTVMOXKTJFI-UHFFFAOYSA-N 261.284 2.062 0 1 CEAF Cc1nnc2n1-c1ccccc1C(c1ccccc1)=N[C@H]2N 34195849 DNOFIMKPVZWRJA-MRXNPFEDSA-N 289.342 2.384 0 1 CEAF O=C(O)CCCCCCCNC(=O)c1cc(O)cc(O)c1 40504442 BGKXOLRPBMHQOG-UHFFFAOYSA-N 295.335 2.253 0 1 CEAF COC(=O)c1nn2ccc3ccccc3c2c1C(=O)OC 1653334 NWHYHIXMTLVDAE-UHFFFAOYSA-N 284.271 2.061 0 1 CEAF c1ccc(-n2c(-c3ccco3)nnc2N2CCOCC2)cc1 3200106 JNYCOYFAQASUAZ-UHFFFAOYSA-N 296.330 2.364 0 3 CEAF Oc1ccc(C(=S)NC(=S)c2cccnc2)c(O)c1 103167881 NLOPEVZWAQIKSR-UHFFFAOYSA-N 290.369 2.134 0 1 CEAF COC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)C[C@H]2CC[C@H]1N2C 100744639 GNESBMMZVPTREH-SLBVQIDZSA-N 289.375 2.435 0 1 CEAF Cc1ccc(C)c(C(=O)C[C@H](SCC(=O)O)C(=O)O)c1 28473936 RLFZGROANNLIAT-LBPRGKRZSA-N 296.344 2.147 0 1 CEAF O=c1cc(CS[C@@H]2NCCS2)c2ccc(O)cc2o1 45337626 QJXSPUJTRHIPSX-CYBMUJFWSA-N 295.385 2.352 0 1 CEAF C=CC(=O)NC1=NC=C2N=CN=C(Nc3cccc(C)c3)[C@@H]21 95616085 HYHLNIMUQCRUCB-AWEZNQCLSA-N 293.330 2.019 0 1 CEAF O=C(O)c1[nH]c(-c2ccccc2)c2c1C(=O)N(C1CC1)C2=O 95569983 KUKSKVBEAYUUFM-UHFFFAOYSA-N 296.282 2.138 0 3 CEAF CN1[C@H]2CC[C@H]1[C@H](C(N)=O)[C@@H](c1ccc(Cl)cc1)C2 253641703 RXHGLHSLIXXQJE-RFQIPJPRSA-N 278.783 2.392 0 1 CEAF CCOc1cc(-c2cccc(F)c2)nn1C[C@H](C)O 587871239 DEYVDIAUNVDGJE-JTQLQIEISA-N 264.300 2.469 0 1 CEAF NC(=O)c1cccc2nc([C@H]3Cc4cc(F)ccc4O3)[nH]c12 587173806 JRHBPJSHVZXNQZ-CYBMUJFWSA-N 297.289 2.477 0 1 CEAF Cc1c(-c2cncn2C)[nH]c2ccc(S(C)(=O)=O)cc12 587650730 SBUZQZGXHPDYOQ-UHFFFAOYSA-N 289.360 2.280 0 1 CEAF Oc1cccc([C@H](O)c2nc3cc4cn[nH]c4cc3[nH]2)c1 586889635 GOQNOISVBCCWBS-AWEZNQCLSA-N 280.287 2.227 0 1 CEAF N=c1cc2nc(C(C[C@@H]3CCCN3)=C(F)F)[nH]c2c[nH]1 587087219 CBTVYBCWIQCABH-ZETCQYMHSA-N 279.294 2.120 0 1 CEAF Cc1nc(N(C)C)ncc1-c1nc2cc3c(cc2[nH]1)OCO3 587195295 SXCSLWCGFXUIOS-UHFFFAOYSA-N 297.318 2.123 0 1 CEAF COc1cc2c(cc1O)[C@]1(CC2)NCCc2c(C)ccnc21 963070955 IFZPAGIRWPEHPJ-SFHVURJKSA-N 296.370 2.440 0 1 CEAF CC(C)(C)NC(=O)Nc1ccnc(-c2ccncc2)n1 5352755 OBXXCFFJBAUAAE-UHFFFAOYSA-N 271.324 2.459 0 1 CEAF CCCCCC[C@H](N)c1csc(S(N)(=O)=O)c1 13736784 JWLNMLSEQZZQDW-JTQLQIEISA-N 276.427 2.366 0 1 CEAF O=C(O)CCn1ncc(-c2cccc(Br)c2)n1 169345760 LEDVDJHWYYACTN-UHFFFAOYSA-N 296.124 2.182 0 1 CEAF COc1ccc2cccc([C@H](O)CNC(C)=O)c2c1 13781767 MNUFAFDKEDBEAN-OAHLLOKOSA-N 259.305 2.018 0 1 CEAF CCOc1ccc(-c2n[nH]c3ncnc(N)c23)cc1OC 8581975 UVDQTDYLJGKKKD-UHFFFAOYSA-N 285.307 2.009 0 1 CEAF COC(=O)C1=C(c2ccc(Cl)cc2)[C@@H]2CC[C@@H]1N2 101094439 OHPFLCHMYPRGPV-QWRGUYRKSA-N 263.724 2.401 0 1 CEAF O=C1c2cc(Br)ccc2OC[C@@H]1n1ccnc1 27406322 VNKXLXZALRITGK-JTQLQIEISA-N 293.120 2.462 0 1 CEAF CCCCSc1cccc(OS(C)(=O)=O)n1 103179400 KTFWOLKJCSOIAI-UHFFFAOYSA-N 261.368 2.312 0 1 CEAF F[C@H]1CN(C2CCC2)C[C@@H]1OCc1nc2cnccc2[nH]1 2356302514 XIHTWYYGNZBSOY-FZMZJTMJSA-N 290.342 2.049 0 1 CEAF CSc1nc(N)nc(SCc2ccccc2)n1 72122991 OSWVJUUBKZFLNF-UHFFFAOYSA-N 264.379 2.468 0 1 CEAF CCNc1ncc(C(N)=O)c2[nH]c3ccc(F)cc3c12 72122824 VYCZGZDYYGZFCM-UHFFFAOYSA-N 272.283 2.386 0 1 CEAF O=C(O)C1=C[C@H](/C=C/c2ccnc3ccccc23)ON1 45245620 ZUMVZAIDQNDMRZ-QRGHLMKCSA-N 268.272 2.120 0 1 CEAF CC1=C[C@@]2(O)O[C@@]3(C/C2=C(\C)CO)[C@@H](C)CC[C@@H]13 238773236 DEZWKBHSCPUCDO-OLJFYBFMSA-N 250.338 2.149 0 1 CEAF O=C1C(=O)[C@@H](c2ccccc2)Oc2cccc(O)c21 148273064 JAMYYBIBNWSLEN-OAHLLOKOSA-N 254.241 2.278 0 1 CEAF Cc1nc(COC[C@H]2CCC[C@@]23CN(C)CCO3)cs1 96063544 DWYMUJSKBPNCGW-UKRRQHHQSA-N 296.436 2.469 0 1 CEAF CC(=O)O[C@]12CCCCC[C@@H]1[C@@]1(O)[C@H](O)CCCC[C@H]12 254076736 KLSOYLIJHFMGMW-RBZJEDDUSA-N 282.380 2.164 0 1 CEAF CN(C)C[C@H]1Cc2cc(Br)ccc2C1=O 299820536 DAOYZZPTXGOGTR-SECBINFHSA-N 268.154 2.366 0 1 CEAF O=C1C[C@@]2(CCNC2)Oc2c1ccc1c2CCCC1 587527680 VFGNVBZPZATJQC-MRXNPFEDSA-N 257.333 2.263 0 1 CEAF CNC(=O)[C@@H]1C[C@H]1c1nc2cccc(OC(F)(F)F)c2[nH]1 587236740 YTGGUWIBNUFALY-RNFRBKRXSA-N 299.252 2.311 0 1 CEAF CC[C@@]1(C)C[C@H]1c1nc2c(O)nc(S)nc2[nH]1 586886050 BFRVTYVGLDWOSR-DYEAUMGKSA-N 250.327 2.251 0 1 CEAF CCCc1c(O)ccc2c1O[C@@](C)(C(=O)N(C)C)CC2=O 587467089 CAQIYPSKXRNVJO-MRXNPFEDSA-N 291.347 2.157 0 1 CEAF CCCOc1cccc(Cc2nc3c[nH]c(=N)[nH]c-3n2)c1 587777886 FGUYSLFIBWPOHF-UHFFFAOYSA-N 283.335 2.097 0 1 CEAF C[C@@]1(O)OC(=O)C2=C1CC[C@H]1[C@@H]2CC[C@@]2(C)[C@@H](O)CC[C@@H]12 5539318 VPLCSAFVXNMYMZ-ONFYZPAPSA-N 292.375 2.146 0 1 CEAF CCCCn1cnc([C@H](Cc2ccc(N)nc2)C(=O)O)c1 13529912 RCFXGCBFYOZPJW-LBPRGKRZSA-N 288.351 2.071 0 1 CEAF COc1ccc2ccc3c(c2n1)[C@@H](CNC(C)=O)CC3 1857766312 VRXWYUUUGIBVNR-CYBMUJFWSA-N 270.332 2.409 0 1 CEAF O=C1c2ccccc2O[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H]1O 8381782 NQOMGSISIIUPMW-CABCVRRESA-N 285.255 2.272 0 1 CEAF Cn1c(=O)c(-c2ccccc2)nn2c3ccccc3nc12 2271918 IIGCLALIPYWWSW-UHFFFAOYSA-N 276.299 2.248 0 3 CEAF CCCCCCC1=NOC[C@]1(C)C(=O)NC[C@H](O)CC 4213348 FXLOKRXKYUZAHR-DOMZBBRYSA-N 284.400 2.236 0 1 CEAF CO[C@]1(CCO)O[C@@H]2C[C@H](C)C=C3C=C[C@](C)(O)[C@@]1(C)[C@H]32 2356628698 BKKVQYQKBXOJNU-PPOGYMEUSA-N 294.391 2.020 0 1 CEAF C[C@@H]1C[C@H](O)[C@@H]2C(=C3CC(C)(C)C[C@@H]31)CO[C@@H]2O 2356835954 KVVXWIGSXBNYJY-IZPVPAKOSA-N 252.354 2.085 0 1 CEAF CC(C)(C)N(O)/C=C1/C(c2ccccc2)=NO[N+]1=O 211772134 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587562267 UMDUSBWISUHUJH-LSJOCFKGSA-N 271.320 2.415 0 1 CEAF COC(=O)c1cccc2[nH]c(-c3c(N)cncc3OC)nc12 587254751 WWUZMTSHUKQNOS-UHFFFAOYSA-N 298.302 2.002 0 1 CEAF O=C(O)C/C=C1\Nc2cc(Cl)ccc2OC1=O 957601955 AHLMWCACQOMRER-UQCOIBPSSA-N 253.641 2.030 0 1 CEAF Cc1[nH]nc2c1[C@H](c1ccc(F)cc1)c1c(n[nH]c1N)O2 1772582417 KTYWLUAYACZQRY-JTQLQIEISA-N 285.282 2.448 0 1 CEAF C[C@@H](NC(=S)Nc1ccc(=O)[nH]c1)C(C)(C)C 13600632 AZHHEVPWXILRLU-MRVPVSSYSA-N 253.371 2.096 0 1 CEAF CC(C)[C@]1(O)C(=O)C[C@H](C)[C@@]12CC[C@@H](C)C(=O)C2 14442513 LSSIJCQOMTUIIN-PKIAMQTDSA-N 252.354 2.358 0 1 CEAF endogenous,in-man COc1cc(-c2ccc(CO)cc2)cc(C=O)c1O 169699571 ANVSLIQHYXZDGE-UHFFFAOYSA-N 258.273 2.373 0 1 CEAF COc1cc([S@@](C)=O)sc1-c1nc2ccncc2[nH]1 4861 OPVNYEWQDOJEHB-IBGZPJMESA-N 293.373 2.432 0 1 CEAF investigational CC(=CC[C@@]12CCN(C)[C@H]1Nc1ccccc12)CO 2356418860 YUFJTBNXHFFQKN-CVEARBPZSA-N 258.365 2.340 0 1 CEAF CC(=O)Nc1ccc([C@H]2N[C@@H](C(=O)O)CC[C@@H]2C)cc1 7992011 ROKAEAVGHPIHCA-FZZIBODNSA-N 276.336 2.159 0 1 CEAF COc1ccc(C(=O)c2cc(/C=C/C(=O)O)n(C)c2)cc1 26728099 GJARLCIKUUYWHX-VMPITWQZSA-N 285.299 2.363 0 1 CEAF COc1ccccc1C(=O)O[C@H]1C[C@H]2CCC[C@@H]1N2 26573594 JMIQDCYPPMQGKE-OSMZGAPFSA-N 261.321 2.135 0 1 CEAF CNC(=O)N1CCc2ccc(C(=O)NC3CCCC3)cc21 64542737 GGJQVRWSLLSDLG-UHFFFAOYSA-N 287.363 2.061 0 1 CEAF CCCn1ccc2cc(N3CCOCC3)ccc2c1=O 66079881 PAGOMYUQSNTMDH-UHFFFAOYSA-N 272.348 2.248 0 1 CEAF CCc1nc(C)cn1-c1ccc(-c2ccc(=O)[nH]n2)cc1 29208619 ZWTZOMSSPHAOSI-UHFFFAOYSA-N 280.331 2.493 0 1 CEAF CN1C(=O)[C@@](c2ccccc2)(C2CCCCC2)N=C1N 34948786 FEZQZQTWDYTJPE-MRXNPFEDSA-N 271.364 2.249 0 1 CEAF O=C(Oc1cncc(Cl)c1)c1ccc2n[nH]nc2c1 40891932 FKPAIIRSESJDAJ-UHFFFAOYSA-N 274.667 2.226 0 1 CEAF COc1ccc2c(c1)C[C@@H]1CC(C)(C)CN1S2(=O)=O 147196513 POQAACBKYBKVJK-LLVKDONJSA-N 281.377 2.041 0 3 CEAF CC1=C2C[C@H]3[C@H](C)CC[C@@H](O)[C@]3(C)C[C@@H]2OC1=O 238782427 RZNATETXOLMHBQ-JDRMZHCHSA-N 250.338 2.435 0 1 CEAF CC1(C)[C@H]2CC=C3C(=O)OC[C@H]3[C@@]2(C)CC[C@H]1O 257391554 BXRHNOVSIVSFJG-RTWAVKEYSA-N 250.338 2.293 0 1 CEAF endogenous,in-man CCOC(=O)c1ccc2nc([C@@H](N)C(C)C)[nH]c2c1 587259467 RWTWXBTYZJBUAZ-LBPRGKRZSA-N 261.325 2.395 0 1 CEAF COc1cc2nc(C[C@H](C)N(C)C)[nH]c2cc1F 587192558 VMPZTTQZVZYMCX-QMMMGPOBSA-N 251.305 2.203 0 1 CEAF C1=C(c2nc3cc4c(cc3[nH]2)OCCCO4)CCO1 586911886 AMYSZMNYIWSSFI-UHFFFAOYSA-N 258.277 2.485 0 1 CEAF COc1cc2c3c(c1)O[C@@]1(CCNCC1(C)C)[C@@H](C2)C3=O 587438085 CFZAXYZWHAFUPV-SJCJKPOMSA-N 287.359 2.201 0 1 CEAF COc1cc(OC)c2[nH]c(C3CC4(COC4)C3)nc2c1 586916749 ODFJRCWCTQSUDI-UHFFFAOYSA-N 274.320 2.474 0 1 CEAF Cc1cc(/C=C/C(=O)N2CCC=CC2=O)ccc1F 1857650314 RVJPAYSEJIDKGY-SOFGYWHQSA-N 259.280 2.462 0 1 CEAF CCC[C@H](C(=O)Nc1cccc2[nH]cnc12)C(=O)OCC 5883309 TUPMTKHREUFARM-SNVBAGLBSA-N 289.335 2.481 0 1 CEAF Cc1cc(C)cc(COc2nc(N)nc3[nH]cnc23)c1 13600870 IAOITDSHIQFROI-UHFFFAOYSA-N 269.308 2.131 0 1 CEAF COc1ccc2c(c1)OC[C@@]1(O)Cc3ccccc3O[C@@H]21 1647790 ISSDKRHIMMFJIQ-IRXDYDNUSA-N 284.311 2.495 0 1 CEAF CC[C@@H](O)CC[C@@H]1Cc2c(C)c(O)c(C)c(O)c2C(=O)O1 2356379591 ZYFJMOYLJGSVMD-GHMZBOCLSA-N 294.347 2.347 0 1 CEAF NC(=O)c1cc2ccc(=O)cc-2oc1NCc1ccccc1 4077556 GUPLOCRANQSJDA-UHFFFAOYSA-N 294.310 2.456 0 3 CEAF O[C@@]12[C@H]3[C@H]4C[C@@H]5[C@@H]6[C@H]4[C@@H]1[C@H]6[C@H]([C@@H]35)N2Cc1ccccc1F 101668972 IMRYAGOXASAULY-XJBMUJRESA-N 283.346 2.086 0 1 CEAF CN1[C@H]2CC[C@H]1CC(OC(=O)c1cccc3c[nH]nc13)C2 101269417 PEHDQLMUPVHLAW-RYUDHWBXSA-N 285.347 2.345 0 1 CEAF CN1CCN(Cc2csc3c2CCCC3)CC1 20514305 VUBWZYPKJLZPGM-UHFFFAOYSA-N 250.411 2.374 0 1 CEAF CC1(C)O[C@]23C[C@@H]1CC[C@]2(C)CC[C@H](O)[C@@]3(C)O 103195741 QDZQKRSRABUOAX-ULQWKZLWSA-N 254.370 2.246 0 1 CEAF CCC[C@@]1(N)c2ccccc2-c2[nH]c(=O)c3nccn3c21 26738030 FDUVYYIIYYFDEW-MRXNPFEDSA-N 280.331 2.005 0 1 CEAF NC[C@@H]1C[C@@]1(C(=O)N1CCCCCC1)c1ccccc1 29128095 PZVMCTLCQFNWSD-DOTOQJQBSA-N 272.392 2.306 0 1 CEAF CC[C@@H]1CN2CC[C@@]34c5ccccc5N[C@H]3[C@H](CO)[C@@H]1C[C@@H]24 70454121 FAQGZHFLASTWAV-XFRGTPKLSA-N 298.430 2.461 0 1 CEAF biogenic,in-vitro N=C(N)c1ccc(-c2cc3cc(C(=N)N)ccc3o2)c(O)c1 40829617 BOLCQJUPNLOVDZ-UHFFFAOYSA-N 294.314 2.374 0 1 CEAF N[C@]1(c2nc3cnccc3[nH]2)C[C@H]1c1ccccc1F 587154787 HAMXEHMQRWKTNY-ZUZCIYMTSA-N 268.295 2.439 0 1 CEAF CC(=O)N[C@@H]1CCc2nc3cccc4c3c(c2C1)CC4 587211164 MRIWCCXAYYLVKW-GFCCVEGCSA-N 266.344 2.327 0 1 CEAF COc1cc2nc(-c3cccc(CN)c3)[nH]c2cn1 587246351 GXVMQLZMOMQOLC-UHFFFAOYSA-N 254.293 2.092 0 1 CEAF CC(C)c1nn(C)c2c1[C@@]1(CCc3ncccc3C1)NCC2 962918397 IPQUMKZUNLAGFX-SFHVURJKSA-N 296.418 2.468 0 1 CEAF O=C1N[S@](=O)(=NCc2ccccc2)c2ccccc21 1772635828 YMAXIOHKFKORIC-LJQANCHMSA-N 272.329 2.372 0 1 CEAF C[C@H]1C[C@H]2OC(C)(C)O[C@@H]2[C@H](OC(=O)c2ccccc2)O1 5723454 RJULNRVSUJIZNC-QJZXMWHDSA-N 292.331 2.498 0 1 CEAF C[C@H]1CC[C@H]2CC(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]23O4 169372038 LNPWBYLLMLESHW-CXDPWYCBSA-N 252.310 2.217 0 1 CEAF CC(C)N1CCC[C@@H]1c1nc2ccc(F)c(C(N)=O)c2[nH]1 1857583294 UHQHKVJTPBAMHS-LLVKDONJSA-N 290.342 2.346 0 1 CEAF N#CN1CC[C@@H](CC(=O)Nc2cc(C(F)(F)F)ccn2)C1 1857583517 MQJOXKBWAMDITG-VIFPVBQESA-N 298.268 2.232 0 1 CEAF CC(C)CCNC(=O)CSc1nc2ncccc2[nH]1 6877695 JSFXPIRIXMGJSL-UHFFFAOYSA-N 278.381 2.212 0 1 CEAF CN(C)c1n/c(=N\c2ccc(Cl)cc2)sn1C 103181380 UVUHSWSSPYOEKP-JLHYYAGUSA-N 268.773 2.433 0 1 CEAF Cc1n[nH]c2c1[C@H](c1ccccc1)SCC(=O)N2 20898756 YMAUHTCGRMMHMR-LBPRGKRZSA-N 259.334 2.493 0 1 CEAF O=C(O)[C@H]1Cc2c([nH]c3ccccc23)CN1CC1CC1 73165740 JCHDZQLJOITZST-OAHLLOKOSA-N 270.332 2.389 0 1 CEAF COc1ccc(-n2ccnc2CNc2cnccn2)cc1 32541078 NAPCRYOTEWZVTP-UHFFFAOYSA-N 281.319 2.283 0 1 CEAF NCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2 40980291 UBJUTJSKBLDPOR-SDXDJHTJSA-N 290.798 2.276 0 1 CEAF OC[C@H]1CSC(c2nc3cc(Cl)ccc3cc2O)=N1 238758543 HWXAXQASAUJBGA-VIFPVBQESA-N 294.763 2.448 0 1 CEAF CCOC(=O)c1[nH]c2c(N)cc3cn[nH]c3c2c1C 96910106 YXBQSRBYRKMDPF-UHFFFAOYSA-N 258.281 2.112 0 1 CEAF CC1=CCC[C@]2(C)[C@@H](O)C[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12 238776207 AFZHVVHYFIWSIN-QBOXMOKDSA-N 250.338 2.291 0 1 CEAF O=c1[nH]ccc2c(NC3CCCCCC3)ncnc12 96285225 MNEVDPBBWUHFOO-UHFFFAOYSA-N 258.325 2.453 0 1 CEAF CN(C)c1nc(NCC2CC2)cc(-c2ccccn2)n1 299837416 QTJORYMKMUGJAQ-UHFFFAOYSA-N 269.352 2.427 0 1 CEAF NCCOCc1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587244421 FEAZLEZEPKBCII-UHFFFAOYSA-N 277.221 2.196 0 1 CEAF C[C@H](CCC(=O)O)Cc1nc2ccc(CO)cc2[nH]1 587963449 WPKSMSDTXABOPX-SECBINFHSA-N 262.309 2.099 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(O)c(CO)c1)O2 587403897 MXZFJUWUDHAIAV-MRXNPFEDSA-N 299.326 2.482 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@@H](N)C(C)C)O2 587389064 IGFIRHJEHMVMFO-GJZGRUSLSA-N 262.353 2.284 0 1 CEAF NC(=O)c1ccc2nc(-c3cc(F)cc(F)c3O)[nH]c2c1 587134923 WMQZJCFDSNJUEV-UHFFFAOYSA-N 289.241 2.313 0 1 CEAF CN1CCc2cnn(C)c2[C@@]12CCNc1ccc(F)cc12 963956312 WBZCDCYYOJQHKV-INIZCTEOSA-N 286.354 2.106 0 1 CEAF CCOCc1nc2cc(-c3cn[nH]c3C)sc2c(=O)[nH]1 145261916 VXSGZZXOXLGGSG-UHFFFAOYSA-N 290.348 2.220 0 1 CEAF Cc1[nH]nc2c1[C@@H](c1ccccc1)c1c(O)nc(O)nc1O2 1772596856 PJUOMGIRRQNNML-SNVBAGLBSA-N 296.286 2.205 0 1 CEAF c1nc(NC2CCCC2)c2ncn([C@@H]3CCCO3)c2n1 13824414 TUVGYRDIFYXEIF-NSHDSACASA-N 273.340 2.490 0 1 CEAF COc1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1O 13834560 MJFFXOLVMPBDIF-UHFFFAOYSA-N 283.287 2.043 0 1 CEAF CC1(C)CC(=O)C[C@]2(C)[C@@H]1CC[C@@](C)(O)[C@H]2CO 2356411681 WNWZLODAMGFTNM-AYRXBEOTSA-N 254.370 2.151 0 1 CEAF CCCNC(=O)Cn1c(C(=O)OC)ccc1-c1ccco1 6808025 HHQJQLUYUIRRSQ-UHFFFAOYSA-N 290.319 2.061 0 1 CEAF CC[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(F)c(F)c1 117271556 CRDLPABGEBZORP-IUCAKERBSA-N 270.279 2.226 0 1 CEAF CC(C)[C@]1(O)CC[C@H](C)[C@]2(O)CC[C@@](C)(O)C=C12 2356827829 IPYRVXNFBKIBNA-ZGKBOVNRSA-N 254.370 2.006 0 1 CEAF CC1=C[C@@H]2O[C@]3(CO)C[C@@H](O)C[C@]3(C)[C@@]2(C)CC1 34203474 LRGJZQCUGTZKGE-LXFSFDBISA-N 252.354 2.024 0 1 CEAF COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1CC1CC1 73166004 NNTYPSPSESLDDC-INIZCTEOSA-N 284.359 2.478 0 1 CEAF CC(=O)O[C@@]12CCCN(C1)/C(=C/c1ccncc1)C2 96018855 YHLKIJWDLMZUTD-AAWPKVBNSA-N 258.321 2.224 0 3 CEAF Cc1cc2ccnc(NC[C@H]3CCCNC3)c2nc1O 473134923 JSLFYZQVSGHXSW-NSHDSACASA-N 272.352 2.055 0 1 CEAF O=C1CC[C@@]2(CCc3nc4cccc5c4c(c3C2)CC5)N1 587212999 WXGCVGAERPMUEA-GOSISDBHSA-N 278.355 2.471 0 1 CEAF C[C@@H](NC(=O)CC(F)(F)F)c1nc2cc(F)cnc2[nH]1 587094756 UYSLDFJYVXMMBM-RXMQYKEDSA-N 290.220 2.227 0 1 CEAF C[C@H]1CCO[C@H](c2nc3ccc(S(=O)(=O)O)cc3[nH]2)C1 586917564 SFWWAGLWKTYRLP-UFBFGSQYSA-N 296.348 2.297 0 1 CEAF CCO[C@@H]1CC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587403561 OMKNESGHARETNO-HIFRSBDPSA-N 261.321 2.480 0 1 CEAF CC[C@@]1(c2cncn2C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587432353 WMUWFMWHKWYGLY-SJKOYZFVSA-N 298.342 2.482 0 1 CEAF OCc1cccc(-c2nc3cnc(C(F)(F)F)[nH]c-3n2)c1 586895087 NZIJXHIVHVZVLH-UHFFFAOYSA-N 294.236 2.483 0 1 CEAF Cc1cc2[nH]c([C@@H](O)c3cccc(O)c3)nc2c(C)n1 586892578 RWDRJCDLTRJPNO-AWEZNQCLSA-N 269.304 2.362 0 1 CEAF N=c1ccc(Cc2nc3ccnc(Cl)c3[nH]2)c[nH]1 587253921 SWIGBZBAAIZNPN-UHFFFAOYSA-N 259.700 2.010 0 1 CEAF COc1ccc(-c2nc(C[C@@H](N)N=O)c(C)o2)cc1 957756655 GCAGRTRCNLDBRG-LBPRGKRZSA-N 261.281 2.252 0 1 CEAF CCOc1nn(C)c(COc2ccccc2)c1C(=O)O 1857595853 FTKLMHXRXQTCDL-UHFFFAOYSA-N 276.292 2.096 0 1 CEAF CNc1ccc2ncc(-c3ccc4onc(N)c4c3)n2n1 1772605785 DNJJTXQISUDDLI-UHFFFAOYSA-N 280.291 2.161 0 1 CEAF CCCOC(=O)c1[nH]c(CO)c(C(=O)OC(C)(C)C)c1C 13533447 SSWRFZSEIVUPRU-UHFFFAOYSA-N 297.351 2.338 0 1 CEAF COc1ncccc1-c1nnn(-c2ccc(C)cc2)n1 13545542 LNURRQUNLFCRHG-UHFFFAOYSA-N 267.292 2.041 0 3 CEAF CC(=O)NCCc1coc2ccc3c(c12)CCCO3 13781849 CFJPZHWHDDRJIZ-UHFFFAOYSA-N 259.305 2.436 0 1 CEAF CCOC(=O)C1=C(C)N=C(C)[C@H](C(=O)OC)[C@@H]1CC 169714773 YAFCSIDWUVPZTD-QWRGUYRKSA-N 267.325 2.113 0 1 CEAF CCCC(=N)C1=C(O)CC(C)(C)[C@H](C(=O)OC)C1=O 287295 NPDOSCKIOTXANY-NSHDSACASA-N 267.325 2.407 0 1 CEAF biogenic CC1(C)C(=O)Nc2cc3[nH]c(-c4cnccn4)nc3cc21 29309419 FGGKVXIPSAETSR-UHFFFAOYSA-N 279.303 2.250 0 1 CEAF Oc1nc2nonc2nc1-c1ccccc1Br 26843395 IJLMRSYKIOVSOL-UHFFFAOYSA-N 293.080 2.148 0 1 CEAF CCCNC(=O)N1OC[C@H]2COc3ccccc3[C@@H]21 62225445 FJAWHIHJOBMAGF-ZWNOBZJWSA-N 262.309 2.103 0 1 CEAF N=C(N)Nc1cc(C(=O)O)ccc1NCc1ccccc1 28713006 SSERNPRDESWJFV-UHFFFAOYSA-N 284.319 2.302 0 1 CEAF CCCC[C@]1(c2ccc(N)cc2)CCC(=O)NC1=O 28767184 HECRHMWBGLSDHM-OAHLLOKOSA-N 260.337 2.133 0 1 CEAF in-vivo COc1ccc(F)c(-c2ccc3c(O)nc(O)nc3n2)c1 587368648 UHXCHZDDSBEIHN-UHFFFAOYSA-N 287.250 2.251 0 1 CEAF C[C@H](NC(=O)CC(F)(F)F)c1nc2ccc(O)cc2[nH]1 587094300 PBEZRYHCJIBPNG-LURJTMIESA-N 287.241 2.398 0 1 CEAF COC(=O)c1ccc2nc(C(C)(C)Cl)[nH]c2n1 587009320 ZXMGVBZLSNPPRD-UHFFFAOYSA-N 253.689 2.218 0 1 CEAF N[C@H](c1ccsc1)c1nc2ccc(CO)cc2[nH]1 587025602 OSYRHVKMVPCMDE-GFCCVEGCSA-N 259.334 2.165 0 1 CEAF CN[C@@H](c1cccnc1)c1nc2ccc(F)cc2[nH]1 587223646 OSORAZVQLSINLL-ZDUSSCGKSA-N 256.284 2.406 0 1 CEAF Cc1ccc([C@H](C)[C@H](O)c2nc3cncnc3[nH]2)cc1 586887764 JBGWNMFLDNRRTH-GWCFXTLKSA-N 268.320 2.498 0 1 CEAF COc1ncc(F)cc1-c1nc2ccnc(C)c2[nH]1 587175756 HBPRQQMRJULRPM-UHFFFAOYSA-N 258.256 2.476 0 1 CEAF CC(=O)OC[C@@H]1C=C(c2cccc(Cl)c2)C(=O)O1 5857172 ZMSFFHIODSVEFF-NSHDSACASA-N 266.680 2.212 0 1 CEAF C/C=C1\C[C@H]2C=Nc3cc(O)c(OC)cc3C(=O)N2C1 5566302 MQCBKXNWUKLOOH-RZCNENHTSA-N 272.304 2.278 0 1 CEAF c1nc(N2CCNCC2)c2cc(-c3ccoc3)ccc2n1 4266858 DYWTZXPSCFZYAD-UHFFFAOYSA-N 280.331 2.299 0 1 CEAF OCc1cccc(-c2cnc3ncc(-c4cn[nH]c4)cn23)c1 53296593 HKRFISXYDMQYIB-UHFFFAOYSA-N 291.314 2.279 0 1 CEAF Nc1ccccc1NC(=O)c1ccc(N2CCOCC2)cc1 29046346 BRBWRHWPBGPXQR-UHFFFAOYSA-N 297.358 2.358 0 1 CEAF CC(C)N1C[C@H]2C[C@@H](CN(C(=O)c3ccc(N)cc3)C2)C1 100835459 IKTQKPNZZXKILN-ZIAGYGMSSA-N 287.407 2.071 0 1 CEAF O=C(CC(=O)C(=O)O)CC(=O)c1cccc2ccccc12 101046023 NEXQHAUMDHNKST-UHFFFAOYSA-N 284.267 2.026 0 1 CEAF O=C(O)[C@]12C3CCC(CC3)[C@@]1(C(=O)O)[C@@H]1CC[C@@H]2C1 102947807 QFVWZVKEPRXVKZ-REWKOZDWSA-N 264.321 2.378 0 1 CEAF COc1cc(C=C[C@@H]2C[C@H](OC)CC(=O)O2)ccc1O 2356550585 XYDNLFAEGBOJKU-NEPJUHHUSA-N 278.304 2.135 0 1 CEAF Cc1ccccc1-c1cccc(C[S@@](=O)CC(N)=O)c1 38277221 HWYAPJAIKCNSOW-FQEVSTJZSA-N 287.384 2.396 0 1 CEAF CC(C)N1C(=O)COCc2cc(-c3cnn(C)c3)ccc21 74375004 AQMSWJVANIYHQH-UHFFFAOYSA-N 285.347 2.359 0 3 CEAF CCCNc1ccc2nnn(-c3ccc(O)cc3)c2n1 73198596 HQKXGZQMAPOLNF-UHFFFAOYSA-N 269.308 2.343 0 1 CEAF CSc1nc(N)c(C)c(C(=O)c2cccc(F)c2)n1 40954311 UYDFTOMIHWNWBH-UHFFFAOYSA-N 277.324 2.459 0 1 CEAF in-vivo CS(=O)(=O)Cc1cccc2c1CC[C@H]2c1ncc[nH]1 40428803 UDVRTLPQTDFHHA-CYBMUJFWSA-N 276.361 2.032 0 1 CEAF O=C1O[C@@]2(Oc3cc(F)ccc3C2=O)c2ccccc21 95588306 PBKXXQBZVKOPLQ-HNNXBMFYSA-N 270.215 2.424 0 1 CEAF COc1c(O)ccc(/C=C/[C@]2(C)C=CC(=O)O2)c1OC 96901590 IPNLQMAIAURCCG-PMGBHYCQSA-N 276.288 2.294 0 1 CEAF COc1cc2c(cc1F)Cc1cc3c(O)nc(O)nc3nc1-2 587370834 XZZWJNMSMRPNQC-UHFFFAOYSA-N 299.261 2.155 0 1 CEAF O=C1C[C@]2(C=COCC2=O)Oc2c1ccc1c2CCCC1 587536695 VXFJXZFRNVLXAP-KRWDZBQOSA-N 284.311 2.382 0 1 CEAF Oc1ncnc2[nH]c([C@H]3C[C@]34CCc3ccccc34)nc12 586891132 SUQFQNHTHCOJFV-BZNIZROVSA-N 278.315 2.430 0 1 CEAF CCOC(=O)C(=O)c1cc2c3c(cccc3n1)CC2 587211650 IJNUBJXVWLKWRH-UHFFFAOYSA-N 255.273 2.079 0 1 CEAF CCOC(=O)C(=O)Cc1cc2c3c(cccc3n1)CC2 587213339 ZDHSYRUXOUWOJC-UHFFFAOYSA-N 269.300 2.008 0 1 CEAF Nc1ncccc1Cc1nc2c(F)cnc(Cl)c2[nH]1 587253288 GDWZXAVDNRCEHT-UHFFFAOYSA-N 277.690 2.318 0 1 CEAF CCOc1n[nH]c(-c2nc3cc(N)c(N)cc3[nH]2)c1Cl 587065452 QWHNEFVCWBFNCN-UHFFFAOYSA-N 292.730 2.170 0 1 CEAF CCCc1c(O)ccc2c1O[C@@](C)(C(=O)OC)CC2=O 587482336 SMPAHCOOAKLXIG-OAHLLOKOSA-N 278.304 2.242 0 1 CEAF Oc1nc(O)c2ccc(/C=C/c3ccccc3O)nc2n1 587560702 JBOKSWMLMHMWSI-AATRIKPKSA-N 281.271 2.312 0 1 CEAF C[C@]1(C2CCOCC2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962916417 DLEMZHZUTORLEV-GOEBONIOSA-N 293.338 2.066 0 1 CEAF Clc1ccccc1-c1nnnn1-c1ccccn1 1857559464 OOIODRINSPLFIU-UHFFFAOYSA-N 257.684 2.378 0 1 CEAF CC(C)(C)c1cc(NC(=O)c2nccnc2N)ccn1 1857597709 FENZEHNOCUCEEX-UHFFFAOYSA-N 271.324 2.004 0 1 CEAF CC1=C[C@@H]2O[C@@]3(CO)C[C@@H](O)C[C@@]3(C)[C@@]2(C)CC1 13371336 LRGJZQCUGTZKGE-YYFQZIEXSA-N 252.354 2.024 0 1 CEAF endogenous,in-man O=C1NN(c2ccccc2)C[C@H]1Sc1ccccn1 13821631 CXAJQEZNTDRWNS-GFCCVEGCSA-N 271.345 2.094 0 1 CEAF COc1cc2ccnc3c2c(c1O)[C@]1(C=C[C@H](O)CC1)C3=O 14679759 LMAOXCUNCMIBNG-DYZYQPBXSA-N 297.310 2.094 0 1 CEAF N=c1[nH]c(=N)c2nc(CCCc3ccccc3)ccc2[nH]1 1857643314 UOGAHAAFIPBZEW-UHFFFAOYSA-N 279.347 2.025 0 1 CEAF O=c1cc(C(F)(F)F)c2c3c(ccc2[nH]1)NCCO3 28953725 VFAVBEXPZFFKLF-UHFFFAOYSA-N 270.210 2.351 0 1 CEAF C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23O4 100053563 JQGOBHOUYKYFPD-CMDXXVQNSA-N 268.353 2.255 0 1 CEAF world CC(C)c1ncc(C[C@H](N)C(=O)O)n1Cc1ccccc1 29405756 NVIQXHPZSQPHAM-AWEZNQCLSA-N 287.363 2.009 0 1 CEAF O=C1NC(=O)[C@H]2c3[nH]c4ccccc4c3[C@H]3CCC[C@@H]3[C@H]12 102975607 BGLCHQRMAMFEPY-LBLXLQPISA-N 280.327 2.421 0 1 CEAF CCOc1nc(NC2CC2)c2ncn(CC3CC3)c2n1 26955201 ICWPRBBIIGLIGM-UHFFFAOYSA-N 273.340 2.209 0 1 CEAF CCOC(=O)c1nc(N2CCCCC2)c2c(C)noc2n1 21365089 QDLDHPPYUVJSOR-UHFFFAOYSA-N 290.323 2.093 0 1 CEAF CN1C2Cc3ccccc3C1(O)c1ccccc1C2 27883764 XEOVHEKNHHLLBE-UHFFFAOYSA-N 251.329 2.293 0 1 CEAF CC(C)CC(=O)[C@H](O)Cc1c[nH]c2c(O)cccc12 2356851483 QHYULLQXFCDIDX-CQSZACIVSA-N 261.321 2.392 0 1 CEAF C[S@@](=O)CC(=O)c1cc2cc3c(cc2s1)OCO3 49068001 SKTJUKXZTUMILF-SFHVURJKSA-N 282.342 2.191 0 1 CEAF O=C1C[C@H](c2noc3ccccc23)C(=O)N1c1ccncc1 299828673 ORXLUNJPWHZGLU-GFCCVEGCSA-N 293.282 2.270 0 1 CEAF CN1CCN(CCc2cc3c4c(cccc4n2)CC3)CC1 587211389 DOGIRTHJBNOMMO-UHFFFAOYSA-N 281.403 2.123 0 1 CEAF COc1cc2nc([C@@H](N)c3ccc(F)cc3F)[nH]c2cn1 587151252 RGPCKKIBXMPPJQ-ZDUSSCGKSA-N 290.273 2.293 0 1 CEAF C[C@H](CCC(=O)O)Cc1nc2c(Cl)ncnc2[nH]1 587960443 IZIXVOZGUOIVNV-ZCFIWIBFSA-N 268.704 2.050 0 1 CEAF COc1cc(C)c(N)c(-c2nc3ccc(C(N)=O)cc3[nH]2)c1 587250509 XKBWWJGGOKMCAU-UHFFFAOYSA-N 296.330 2.228 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(Cc1ncccn1)O2 587393053 BBSXGIHTZSCDID-MRXNPFEDSA-N 283.331 2.334 0 1 CEAF CN(C)[C@H](c1ccc(F)cc1)c1nc2cnncc2[nH]1 587163611 NBJGVUFYBVTNCL-CYBMUJFWSA-N 271.299 2.143 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)([C@H](C)N=O)[C@@H](C2)C3=O 587431171 ZFFWFPAQIAFGCP-BNOYYICYSA-N 261.277 2.356 0 1 CEAF CCn1ccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)n1 587433176 VSSXULDMGLDNCA-BZNIZROVSA-N 284.315 2.400 0 1 CEAF Clc1cccnc1-c1nc2ccc(-n3cnnn3)cc2[nH]1 587064841 HKISQGUULIABIL-UHFFFAOYSA-N 297.709 2.254 0 1 CEAF Cn1ccnc1[C@]1(C(F)(F)F)NCCc2ccc(O)cc21 963344126 YZKNIACVEJZABW-CYBMUJFWSA-N 297.280 2.077 0 1 CEAF Nc1cc(-c2cc([C@@H]3C[C@H]4CC[C@H]3N4)cnc2F)ccn1 1772583035 ZALPTLPCTBOPDH-MBNYWOFBSA-N 284.338 2.473 0 1 CEAF CCOC(=O)CCC[C@H]1NC[C@@H]2CCCN3CCC[C@@H]1[C@@H]23 15954488 OWCMWMIGCIAINN-LJIGWXMPSA-N 294.439 2.182 0 1 CEAF Nc1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1Cl 167426032 QEZWWSVIJUKARF-UHFFFAOYSA-N 289.766 2.475 0 1 CEAF Cc1cccc(OCCOCCN2CCC[C@@H](O)C2)c1C 1857536830 PKHNUURAPZSYBP-MRXNPFEDSA-N 293.407 2.156 0 1 CEAF O=C1NCCn2c(-c3ccccc3)nc3cccc1c32 26816 ROGONMNKPBBCET-UHFFFAOYSA-N 263.300 2.447 0 1 CEAF CC[C@H](C)NC(=O)[C@H]1c2ccccc2C(=O)N1C1CC1 427209 KZCNTMVSYVOGLY-IINYFYTJSA-N 272.348 2.261 0 1 CEAF CC(C)(O)[C@@H]1C=C2[C@@]3(C)CC[C@H](O)[C@@]2(CC1)CO3 2356416108 ITMQWRKFGMSYNO-FATJJJSSSA-N 252.354 2.024 0 1 CEAF CCCSc1nsnc1O[C@@H]1CN2CC[C@H]1C2 3953212 LEVQETFXKSZNCR-DTWKUNHWSA-N 271.411 2.123 0 1 CEAF CN(C)C1=Nc2ccccc2C(=S)N2CSC[C@@H]12 6371911 FIFBKXOSVMXIKZ-NSHDSACASA-N 277.418 2.342 0 1 CEAF CC[C@@]1(C)OC(=O)NN(c2ccc(C)cc2)[C@@]1(C)O 8684231 FLZRLANFOVSNIF-KGLIPLIRSA-N 264.325 2.333 0 3 CEAF O=C1CCc2c(OC[C@@H](O)CN3CCCCC3)cccc21 28637033 SESZDMBIMAFNPN-ZDUSSCGKSA-N 289.375 2.041 0 1 CEAF C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCC(=O)O 101455850 CPPVATBLPQLJSW-CXMBCZLWSA-N 289.375 2.391 0 1 CEAF Cc1nc(-c2c(-c3ccccc3)nn(C)c(=O)c2N)cs1 28710313 UNJWUIWJAWYQIZ-UHFFFAOYSA-N 298.371 2.461 0 1 CEAF CCc1cc(O)n2nc(NCc3cccs3)nc2n1 21523603 WBZZDPWHOPKBRI-UHFFFAOYSA-N 275.337 2.066 0 1 CEAF OC[C@@H](O)[C@@H](C=Cc1ccc(O)cc1)c1ccc(O)cc1 2356507697 DVUXXXYVVWRAIA-DLBZAZTESA-N 286.327 2.248 0 1 CEAF CCC[C@H]1CN(Cc2ccccc2)C(=O)[C@@H]1CC(=O)NC 61923233 ZNQOQJIXGZTYHQ-LSDHHAIUSA-N 288.391 2.197 0 3 CEAF COC[C@H](C)C[C@]1(O)C2=NCCCN2c2ccccc21 34243259 GMFLIHVOTIJJEJ-MLGOLLRUSA-N 274.364 2.169 0 1 CEAF CCn1ncn(-c2nc(-c3ccsc3)cs2)c1=O 73170216 FHJRVKAXOYJRJT-UHFFFAOYSA-N 278.362 2.239 0 1 CEAF C[C@@H]1CC[C@@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32O4 40472148 ZQGMLVQZBIKKMP-UQJMEKPASA-N 266.337 2.463 0 1 CEAF biogenic,in-vitro CCN(CC)CCC(=O)c1sc(NC)nc1C 87722870 AOGHJTIXMIROJG-UHFFFAOYSA-N 255.387 2.408 0 1 CEAF c1cncc(-c2c[nH]c3ncc(-c4cn[nH]c4)nc23)c1 224490685 PSBXDBLDXUYIFG-UHFFFAOYSA-N 262.276 2.410 0 1 CEAF in-vitro CNC(=O)c1ccc(-c2ccc(Cl)cc2)c(=N)[nH]1 473119763 MIYOMHAXKOMECN-UHFFFAOYSA-N 261.712 2.174 0 1 CEAF Nc1ccnc2[nH]c(CCC(=O)c3ccc(F)cc3)nc12 587163631 PZKKSTCLKNTTQV-UHFFFAOYSA-N 284.294 2.495 0 1 CEAF CSc1ccc2nc(C[C@H]3COCCO3)[nH]c2c1 586911522 ZWEKVOZSEUOERZ-VIFPVBQESA-N 264.350 2.243 0 1 CEAF C[C@H](F)[C@H](N)c1nc2cc(Br)cnc2[nH]1 587121958 ARDGVKUZYNZUHW-FFWSUHOLSA-N 273.109 2.078 0 1 CEAF N=c1cc2nc(C[C@@H](N)c3ccccc3Cl)[nH]c2c[nH]1 587057613 CGCLYGHLHKZUJT-SNVBAGLBSA-N 287.754 2.266 0 1 CEAF COc1cc2c3c(c1)O[C@H](c1ccc(O)nc1)[C@@H](C2)C3=O 587437197 XLUMQUSJYFJBOQ-MEDUHNTESA-N 283.283 2.285 0 1 CEAF CCN(CC)C(=O)[C@]1(c2ccc(C)cc2)C[C@@H]1CN 5649643 FWSXXKQITHMJAY-ZBFHGGJFSA-N 260.381 2.080 0 1 CEAF C[C@@](O)(C(=O)Nc1ccc(O)cc1Cl)C(F)(F)F 13808692 RPNZGGQCZUXPBC-SECBINFHSA-N 283.633 2.297 0 1 CEAF CSc1nn(-c2ccccc2)c2nc(C)[nH]c(=O)c12 13585052 QTUZURWODKGINP-UHFFFAOYSA-N 272.333 2.139 0 1 CEAF C/C(=C\Cc1cc2ccc(=O)oc2cc1O)C(=O)O 14496299 XUJMUOILFKRGOM-KRXBUXKQSA-N 260.245 2.072 0 1 CEAF O=c1[nH]nc2c3c([nH]c4cc(F)cc1c43)CCCC2 150188078 LIYLVRUTQRQGPO-UHFFFAOYSA-N 257.268 2.422 0 1 CEAF CC(C)NC[C@H](O)COC(=O)c1cccc2ccccc12 25969235 ZZSBGFQPTJBSCP-AWEZNQCLSA-N 287.359 2.356 0 1 CEAF CC1CCN(c2cc(=O)n(C3CCCCC3)c(=O)[nH]2)CC1 2961219 WUSFGGBBGXSBEN-UHFFFAOYSA-N 291.395 2.278 0 3 CEAF CCCCNc1c(C)n(C)c(=O)n(-c2ccccc2)c1=O 3624404 KYJJTIBGMAGFPS-UHFFFAOYSA-N 287.363 2.057 0 1 CEAF COc1ccc(C(=O)CSc2cc(C)nc(=O)[nH]2)cc1 4314707 ZURPWNYMWIEWMT-UHFFFAOYSA-N 290.344 2.062 0 3 CEAF CN(C)c1nc(-c2nccn2C)c2sccc2n1 29047792 PYBJKDFKVLVPFI-UHFFFAOYSA-N 259.338 2.158 0 1 CEAF COc1cc2c(cc1SC)[C@H](O)[C@@H](N)CCC2 26648928 PLDKYSDOFQZNEY-GWCFXTLKSA-N 253.367 2.114 0 1 CEAF CC(C)c1cc2c(=O)n3cc(C(N)=O)ccc3nc2s1 28003536 QLVLZFGHTSYOCU-UHFFFAOYSA-N 287.344 2.132 0 1 CEAF COC(=O)CC=C(C)CC=CC[C@@H](C)[C@H](O)CC(=O)OC 2356671671 HDHSARJVPZLASS-ZIAGYGMSSA-N 298.379 2.392 0 1 CEAF c1cnc(N2CC[C@@H]3[C@H]2CCN3Cc2cccs2)nc1 299854489 ZKVLEMFNCKCHIK-ZIAGYGMSSA-N 286.404 2.391 0 1 CEAF C[C@]1(c2ccccc2)Cc2cc3c(O)nc(O)nc3nc2C1 587562388 ZALKDBBVQKWIGI-KRWDZBQOSA-N 293.326 2.493 0 1 CEAF Cn1nc(C(F)(F)F)cc1-c1nc2ccnc(O)c2[nH]1 587117096 GYTMTXCZFIVVAZ-UHFFFAOYSA-N 283.213 2.083 0 1 CEAF Cc1nc(C)c([C@H]2NCCc3c2c(C(C)C)nn3C)o1 962917237 LTOBVKUUARHFOL-AWEZNQCLSA-N 274.368 2.383 0 1 CEAF CC(C)CC(=O)[C@]1(C)NCCc2c(C(=O)O)cccc21 963151973 SPPWIWPUQFZSFJ-MRXNPFEDSA-N 275.348 2.361 0 1 CEAF NC(=O)c1cc(-c2cn3cc(Cl)ccc3n2)ccc1O 1772597176 QENQWIQCBQPUJU-UHFFFAOYSA-N 287.706 2.459 0 1 CEAF Nc1c(C(=S)Nc2ccccc2)c(=O)nc2ccccn12 5126607 NJCURXZKTGPCSU-UHFFFAOYSA-N 296.355 2.064 0 1 CEAF Cc1ccc(CNc2nc(O)c3c[nH]nc3n2)c(C)c1 13518219 DYQCGPXSFVNIHB-UHFFFAOYSA-N 269.308 2.287 0 1 CEAF c1ccc(C2=c3ccccc3=NC(c3ccco3)=NN2)cc1 13634301 OOIZKMNNILOWNQ-UHFFFAOYSA-N 287.322 2.021 0 3 CEAF C/C=C(\C)C(=O)O[C@H]1C[C@H]2[C@H](OC(=O)CC)C[C@@H](C1)N2C 14590255 AUZMUMNBZCSKGT-KIATVXBZSA-N 295.379 2.053 0 1 CEAF Cc1ccc2c(c1)[C@@H]1c3ccccc3[C@@H]2[C@@H]2C(=O)NC(=O)[C@H]12 169369773 PRCBEQALNLIXSO-LUKYLMHMSA-N 289.334 2.475 0 1 CEAF O=C1NCC2=Nc3ccccc3N[C@@H](c3ccc(O)cc3)[C@H]12 1857585089 JILXLAIHAHNYRF-CVEARBPZSA-N 293.326 2.378 0 1 CEAF CC(C)(O)[C@@H]1C[C@]2(C)C(=C[C@@H]1O)CCC[C@]2(C)O 2356326147 UQRWFXHGOXVIPI-OSRDXIQISA-N 254.370 2.006 0 1 CEAF c1ccc(CCN[C@H]2[C@@H]3[C@H]4C[C@H]5[C@@H]6[C@H]4C[C@H]3[C@H]6[C@@H]52)nc1 101700047 DUZKXKAAUHDBQA-OQSWGVOOSA-N 266.388 2.360 0 1 CEAF NC[C@H]1C[C@]1(C(=O)NCc1ccccc1)c1ccccc1 29127665 WLIAMZZYIMPMEA-AEFFLSMTSA-N 280.371 2.219 0 1 CEAF O=C1CCC[C@]23C[C@]24CCCN2CCCC(=CN13)[C@H]24 2356543089 DVPPDOSWXOFLPJ-JYJNAYRXSA-N 258.365 2.284 0 1 CEAF O=C1c2cc3c(cc2C2=CCC=C4CCN1[C@@H]42)OCO3 2356709070 NPJRIJGUEVSWEE-HNNXBMFYSA-N 267.284 2.357 0 1 CEAF Cc1cc(O)c2c(c1O)Cc1cccc(O)c1C2=O 2356713888 VMCFMKIDWLUDHE-UHFFFAOYSA-N 256.257 2.247 0 1 CEAF COc1c(O)cc(O)c([C@@H](OC)C(C)C)c1OC 2356779672 WFNRNVBWJGPMSH-NSHDSACASA-N 256.298 2.459 0 1 CEAF Oc1ccc([C@@H]2[C@@H](O)C[C@@H](O)[C@H]2c2ccc(O)cc2)cc1 2356791641 IUODUUMROXHVEF-YYIAUSFCSA-N 286.327 2.091 0 1 CEAF O=C1OCC(OCCN2CCCCC2)=C1c1ccccc1 72170828 QOGFKQJSITVRFD-UHFFFAOYSA-N 287.359 2.457 0 1 CEAF O=C(O)[C@@H]1C[C@H](Sc2ccc(Cl)cc2)CN1 71340891 JRCIGSMEKAYYEV-UWVGGRQHSA-N 257.742 2.247 0 1 CEAF CN(C)C(=O)Oc1ccc([C@H](O)CN2CCCCC2)cc1 1911576845 SIXCOBDDPXRBBL-OAHLLOKOSA-N 292.379 2.266 0 1 CEAF COc1ccc2c(c1)CC(c1ccccc1)=NNC2=O 45350804 SVJIPVBARXFCTL-UHFFFAOYSA-N 266.300 2.385 0 1 CEAF COc1cc(C=O)ccc1C1=NO[C@H](n2ccnc2)C1 96142526 JZCPAISHAWOKPB-AWEZNQCLSA-N 271.276 2.027 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnc(C)[nH]1)O2 587397123 SVSKNLQQHHABJJ-CYBMUJFWSA-N 257.293 2.315 0 1 CEAF FC1(F)Oc2cc3nc([C@H]4CCOC4)[nH]c3cc2O1 586911599 JGTRWFIMHUBHRD-LURJTMIESA-N 268.219 2.388 0 1 CEAF CC(=O)CN1C(=O)c2ccccc2N/C1=C/Cl 957584892 ZLQJCDZTEYZBPC-WDZFZDKYSA-N 250.685 2.181 0 1 CEAF CCCCNC(=O)N(O)C[C@@H]1COc2ccccc2O1 13740101 BTQDLAQHYRQCKC-LLVKDONJSA-N 280.324 2.027 0 1 CEAF CCOC(=O)CNc1nc(NC(C)C)nc2ccccc12 169337325 WXJQKYWQZBKNFK-UHFFFAOYSA-N 288.351 2.425 0 1 CEAF COc1ccc([C@@H]2[C@@H]3CCCC3=NN2S(C)(=O)=O)cc1 1857546263 FSZRICURMVYVKY-TZMCWYRMSA-N 294.376 2.168 0 1 CEAF CCOC(=O)[C@@H]1CCC(=O)N1C(=O)c1ccc(Cl)cc1 1646979 SMUDFKGEANGKHW-NSHDSACASA-N 295.722 2.034 0 1 CEAF CCc1ccc(OC)c(C(=O)c2cc[n+]([O-])cc2)c1 28761923 TYXBELQHEFFXHE-UHFFFAOYSA-N 257.289 2.122 0 1 CEAF CCCc1nc2nc(Cc3ccsc3)cc(O)n2n1 23505626 XEKDPCCYQFRWPR-UHFFFAOYSA-N 274.349 2.435 0 1 CEAF COc1cc(-c2ccc(C(=O)O)c(O)c2)cc(OC)c1O 64479793 FWYJFPNSMSHCLY-UHFFFAOYSA-N 290.271 2.480 0 1 CEAF Nc1cccc(-c2cc3nc(-c4ccco4)nn3c(N)n2)c1 28111881 ACHCEXBCXBDHMK-UHFFFAOYSA-N 292.302 2.216 0 1 CEAF CNC(=O)c1c(-c2ccc(Cl)cc2)noc1[C@@H](C)O 2356303002 JFEYLDOTYPLJRZ-SSDOTTSWSA-N 280.711 2.408 0 1 CEAF 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RKUUODBVANEVAY-UHFFFAOYSA-N 295.342 2.257 0 1 CEAF C[C@@H]1C(=O)O[C@@H]2C[C@]3(C)CCCC(CO)=C3C[C@H]12 2356469798 BDHZZVFUIUYLNJ-XKFJNSEWSA-N 250.338 2.437 0 1 CEAF Oc1ccc(-c2cn(Cc3cccnc3)nn2)cc1 64560820 ONSHSXLMZJSKEJ-UHFFFAOYSA-N 252.277 2.094 0 1 CEAF CC(=O)O[C@]12CCCCC[C@H]1[C@]1(O)[C@@H](O)CCCC[C@H]21 31851935 KLSOYLIJHFMGMW-IBEHDNSVSA-N 282.380 2.164 0 1 CEAF CN(C)C(=O)Oc1ccc([C@@H](O)CNC(C)(C)C)cc1 1911577775 FPSXCJJWBICNLV-ZDUSSCGKSA-N 280.368 2.169 0 1 CEAF O=C(Oc1nsnc1N1CCCC1)N1CCCCC1 49110124 AZYYMSCKADOXME-UHFFFAOYSA-N 282.369 2.123 0 1 CEAF COC[C@H](C)Nc1nc(N2CCC[C@@H]2C)ncc1C 82201839 UWRDRGULHFOLGN-RYUDHWBXSA-N 264.373 2.221 0 1 CEAF CC[C@H](C)[C@@H](C)OC(=O)NCCCn1ccnc1 653840618 LNIYBDMNFKOCBA-NWDGAFQWSA-N 253.346 2.434 0 1 CEAF O=C(O)c1cccc2nc(-c3cccc(CO)c3)[nH]c12 586895177 SJHZXLZOVKMHHZ-UHFFFAOYSA-N 268.272 2.420 0 1 CEAF Oc1nncc2nc([C@H]3Cc4ccccc4S3)[nH]c12 587044087 YVLALNZOGCIHPD-SNVBAGLBSA-N 270.317 2.448 0 1 CEAF O=Cn1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587659851 GFMIRSNKKHPALP-UHFFFAOYSA-N 268.247 2.241 0 1 CEAF OCCc1ccc2[nH]c(-c3ccc(CO)cc3)nc2c1 586895254 CFPDRINNYZBCMH-UHFFFAOYSA-N 268.316 2.257 0 1 CEAF Cc1cc(Cl)cc2nc([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c12 587971096 SMNAWPNJWACVJM-PSVAKVPMSA-N 294.694 2.024 0 1 CEAF COc1ccccc1CC(=O)c1nc2cc(N)c(N)cc2[nH]1 587929089 FRAJIRSVTAHWCV-UHFFFAOYSA-N 296.330 2.161 0 1 CEAF O=C(O)/C=C/C=C\c1nc2c(Cl)ncc(F)c2[nH]1 587968179 LPMJGLOMJUKSHE-HSFFGMMNSA-N 267.647 2.404 0 1 CEAF COc1cc2nc(C3(O)CCOCC3)[nH]c2cc1Cl 586912758 GLJYAEIGUZZYHX-UHFFFAOYSA-N 282.727 2.223 0 1 CEAF O=C(O[C@H]1COc2cc(O)cc(O)c2C1)c1ccccc1 13438108 VVJDVIDJTVHKEI-GFCCVEGCSA-N 286.283 2.258 0 1 CEAF Cc1ccc2[nH]c(=O)/c(=N/Nc3ccccc3)cnc2c1 13865542 AUGULEYODXXYMM-UHFFFAOYSA-N 278.315 2.159 0 3 CEAF O=C(Nc1nccs1)c1cc(Oc2cncnc2)ccn1 167359785 IXVAXPNZJYHCKX-UHFFFAOYSA-N 299.315 2.373 0 1 CEAF [C-]#[N+]c1ccc(C(=O)N[C@H](CC)C(=O)NCCC)cc1 1857549942 CTWBYGJMOBEMTK-CYBMUJFWSA-N 273.336 2.272 0 1 CEAF NC(=O)C[S@@](=O)Cc1ccccc1-c1ccccc1 38264832 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JXGMCISCQNMZPV-CYBMUJFWSA-N 288.347 2.397 0 1 CEAF CCC[C@@H](C)Nc1nc(N2CCOCC2)ncc1C 82201865 RNAHDZYHGKFLTB-GFCCVEGCSA-N 264.373 2.222 0 1 CEAF O=C1Cc2cc(-c3ccc(F)cc3F)ccc2C(=O)N1 653711426 IIKIVAPUPGBHSI-UHFFFAOYSA-N 273.238 2.444 0 1 CEAF C[C@H](F)[C@H](N)c1nc2cc(-n3cccn3)c(F)cc2[nH]1 587125580 SJTKMDXQFFTUJC-MADCSZMMSA-N 277.278 2.246 0 1 CEAF Oc1nc(S)nc2[nH]c(COc3ccc(F)cc3)nc12 587169636 FMKMXFGWBUJSOY-UHFFFAOYSA-N 292.295 2.065 0 1 CEAF CC(C)C[C@H](O)c1nc2cnc(C(F)(F)F)[nH]c-2n1 586901598 TTYNCBYCZFLWMA-ZETCQYMHSA-N 274.246 2.403 0 1 CEAF Oc1nccc2nc(C(C[C@@H]3CCCN3)=C(F)F)[nH]c12 587089076 XOFYDFBPEIUJFE-ZETCQYMHSA-N 280.278 2.413 0 1 CEAF c1cc2c3c(cc(-c4ccc5nnnn5c4)nc3c1)CC2 587212687 UHKLUGJXMGUWPF-UHFFFAOYSA-N 273.299 2.438 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccnc1N)O2 587390093 NVKXDHJVEDTNRI-CYBMUJFWSA-N 269.304 2.261 0 1 CEAF CC1(C)OC(=O)C[C@H]1c1nc2ccc(Cl)nc2[nH]1 586906809 RJOLDCQRIIMVAQ-LURJTMIESA-N 265.700 2.420 0 1 CEAF CC(=O)CC[C@@H]1[C@H]2C[C@H](C(C)(C)O)C(=O)C[C@@]12C 5159641 FARHRLFSUJIINR-FJJYHAOUSA-N 252.354 2.358 0 1 CEAF biogenic,in-vitro CO[C@@H]1[C@H](O)c2c(ccc3ccc(=O)oc23)OC1(C)C 5963861 AWOVPDZREVLBAR-TZMCWYRMSA-N 276.288 2.012 0 1 CEAF COc1ccc(C[C@H](O)Cc2ccc(O)cc2)c(O)c1 13341133 CYJDJUZTNCPXTB-CQSZACIVSA-N 274.316 2.253 0 1 CEAF CN1C(=O)/C(=C\c2c[nH]c3ccccc23)N(C)C1=O 13371037 WUQMPTDEQHJERM-KPKJPENVSA-N 255.277 2.033 0 1 CEAF COc1ccc(C2=NNC(=O)[C@H]3CC=CC[C@H]23)cc1OC 13474131 MRBFFQVXMIGKST-RYUDHWBXSA-N 286.331 2.120 0 1 CEAF COc1ccccc1C(=O)O[C@@H]1C[C@@H]2CCC[C@@H]1N2C 169370862 GTIIXPZNTSCOJU-CORIIIEPSA-N 275.348 2.477 0 1 CEAF N[C@@H](C[C@@H](C/C=C/c1cccc(Cl)c1)C(=O)O)C(=O)O 13808421 IGCFWEAQYYVTCO-NHPSYUHZSA-N 297.738 2.246 0 1 CEAF C[C@@H]1C(=O)C[C@@H]2C(=C3CC(C)(C)C[C@H]31)CO[C@H]2O 2356432508 CRJFCBSBKFWULV-AEISUSGSSA-N 250.338 2.293 0 1 CEAF CC(=O)O[C@@H]1C2=C(CC(C)(C)C[C@@H]3C[C@]23C)[C@](C)(O)[C@@H]1O 2356384537 KPVVUSNUSZMDQB-WLHCIVTGSA-N 294.391 2.186 0 1 CEAF Cc1ccc(C(=O)C[C@]2(O)C(=O)Nc3ccc(O)cc32)cc1 103256344 NIEKKNKFUUWNGG-QGZVFWFLSA-N 297.310 2.113 0 1 CEAF CC[C@@H](NC(C)C)[C@@H](O)c1cc(O)cc2[nH]c(=O)ccc12 27718352 JHLIBIJQWPLLFZ-CJNGLKHVSA-N 290.363 2.044 0 1 CEAF CC[C@@H](C)Cc1nc2c(cnn2-c2cnccc2C)c(=O)[nH]1 116227074 IRBADCUDGQOSMU-SNVBAGLBSA-N 297.362 2.401 0 1 CEAF CCCCCn1ncc2c(N)c(C(=O)OCC)cnc21 26574613 BZUJWLCXCDGQNA-UHFFFAOYSA-N 276.340 2.380 0 1 CEAF CCOP(=O)(CC(=O)NCc1ccco1)OCC 66098145 LFHGWCXEFDOJON-UHFFFAOYSA-N 275.241 2.162 0 1 CEAF COc1ccc2ccc(=O)oc2c1CC=C(C)CO 2356581869 NYBDJZVNEBTWCZ-UHFFFAOYSA-N 260.289 2.283 0 1 CEAF CCCC[C@H](C=C[C@@H](O)CC=CC(=O)O)OC(C)=O 2356596633 OLAUQXWOXCGMJB-QWHCGFSZSA-N 270.325 2.056 0 1 CEAF CCCC[C@@H](C=C[C@@H](O)CC=CC(=O)O)OC(C)=O 2356596635 OLAUQXWOXCGMJB-STQMWFEESA-N 270.325 2.056 0 1 CEAF c1ccc2oc(C3=N[C@]4(CN3)CN3CCC4CC3)cc2c1 73141637 VSDWHKURAUFXOY-QGZVFWFLSA-N 281.359 2.247 0 1 CEAF CC(=O)N[C@H]1CCCCN(Cc2ccc(Cl)cc2)C1=O 199715665 RUIZFHOLDQYHID-AWEZNQCLSA-N 294.782 2.357 0 3 CEAF N=c1[nH]cc2nc(Cc3ccccc3C(F)(F)F)nc-2[nH]1 587106484 DDIIEYMEKVOQPE-UHFFFAOYSA-N 293.252 2.327 0 1 CEAF COC(=O)CC[C@H](N)c1nc2ccc(SC)cc2[nH]1 587258776 CWLGLQBGPMYVGZ-VIFPVBQESA-N 279.365 2.238 0 1 CEAF O=c1c2cc(Cl)ccc2cnn1[C@@H]1CCC[C@H]1O 587653568 YPTGUZFXCJKNGI-VXGBXAGGSA-N 264.712 2.136 0 1 CEAF COc1nccc2nc(CC[C@@H](C)CC(=O)O)[nH]c12 587963523 YTGHGOJYWKHSCR-MRVPVSSYSA-N 263.297 2.010 0 1 CEAF CC(C)CC(=O)[C@@]1(C)N[C@H](C(=O)O)Cc2cccc(F)c21 962915367 VLVZPPLRTUXRDZ-BLLLJJGKSA-N 293.338 2.255 0 1 CEAF C[C@H]1C[C@H]2CSC(=N)N[C@@]2(c2ncccc2F)CO1 1857645248 KMVBXMWOGDYHIS-RVBZMBCESA-N 281.356 2.112 0 1 CEAF O=c1oc(Oc2ccccc2)nn1-c1cccc(O)c1 169326822 RQZKOWGCZWWFBM-UHFFFAOYSA-N 270.244 2.323 0 1 CEAF CC[C@@H](C)C(=O)C(=O)NCCc1cn(C)c2ccccc12 1547140 OPQLLYZQVLGLIH-GFCCVEGCSA-N 286.375 2.452 0 1 CEAF Cc1ccc2c(=O)c(-c3n[nH]c(=S)s3)c[nH]c2n1 6522899 OANIEMQAPAOSRH-UHFFFAOYSA-N 276.346 2.413 0 1 CEAF CC(=O)NCn1cc(-c2ccc(-c3ccc[nH]3)cc2)c(=O)o1 28525317 RPVPLBFILZPJES-UHFFFAOYSA-N 297.314 2.197 0 1 CEAF c1cnc(NCCCNC[C@@H]2CCc3ccccc3O2)nc1 26648560 UBKPEZPIHJFKRG-HNNXBMFYSA-N 298.390 2.262 0 1 CEAF CN1C(=O)CC[C@H](Cc2ccccc2Br)C1=O 28009746 BVDISGUJEGJQSS-SNVBAGLBSA-N 296.164 2.387 0 1 CEAF CC1(C)CCC(=O)c2c1ccc(C(=O)O)c2C(=O)O 21998387 CMWOBKBCGRAJAG-UHFFFAOYSA-N 262.261 2.337 0 1 CEAF CC[C@H](C)CC(=O)CCCC[C@H](O)C1=C(C)[C@@H](O)OC1=O 2356789898 DVWRMCXUGNGXJU-XEGUGMAKSA-N 298.379 2.105 0 1 CEAF CN1C[C@H](N)C[C@H]1c1nc(-c2ccc(Cl)cc2)no1 2356875345 ZOZPKLLEJOQWIM-MNOVXSKESA-N 278.743 2.094 0 1 CEAF Nc1c(C2=NCCN2)cnn1-c1cc(Cl)cc(Cl)c1 73166449 ILQYINMEMUEGJD-UHFFFAOYSA-N 296.161 2.111 0 1 CEAF O=C(CF)NCCCCCC(=O)Nc1ccccc1 136294778 CTIPNMFQHMZNGL-UHFFFAOYSA-N 266.316 2.271 0 1 CEAF CC[C@H](C)Oc1cc(NC(C)=O)c(N)cc1C(=O)OC 40836365 YMWXWRYGPGVWRK-QMMMGPOBSA-N 280.324 2.191 0 1 CEAF O=C(O)c1ccc(SCCCO[N+](=O)[O-])cc1 42988684 VNUKFHCWWLJHDV-UHFFFAOYSA-N 257.267 2.075 0 1 CEAF CC(=O)N1CCCn2nc(CNc3ccccc3)cc21 473150998 OAJKWERQVLCURO-UHFFFAOYSA-N 270.336 2.252 0 1 CEAF Cc1ccc2nc(-c3c(N)cccc3C(=O)O)[nH]c2n1 587251086 YLTLKYASEDSRFM-UHFFFAOYSA-N 268.276 2.214 0 1 CEAF Cc1cc2c(O)nc(O)nc2nc1C(F)(F)C(F)(F)F 587368548 LEPIUBIGEFOWHG-UHFFFAOYSA-N 295.167 2.399 0 1 CEAF Oc1nncc2nc(-c3cncc(C(F)(F)F)c3)[nH]c12 587115639 TVYNJRIZDRQAKU-UHFFFAOYSA-N 281.197 2.139 0 1 CEAF CC[C@@]1(C)C[C@H]1c1nc2ccc(-n3cnnn3)cc2[nH]1 586892144 UNRVGNYPNIMUHY-HZMBPMFUSA-N 268.324 2.442 0 1 CEAF Cc1ccnc2c1CCN[C@]2(C)C1CCN(C)CC1 963076933 UOQGQZQFWLYRFJ-MRXNPFEDSA-N 259.397 2.093 0 1 CEAF NCc1cc(=O)c2cccc(Br)c2o1 1857540185 PMCHGVOSERBDKJ-UHFFFAOYSA-N 254.083 2.014 0 1 CEAF CCO[C@H](c1cc(OC)c(OC)cc1OC)[C@@H](C)O 1857745367 YHMXXWPCCYKAQZ-OTYXRUKQSA-N 270.325 2.171 0 1 CEAF CC(C)[C@@H](CO)Nc1ccc2ncc(-c3cccnc3)n2n1 1772583921 VBYRFFCBZNEHAL-CYBMUJFWSA-N 297.362 2.220 0 1 CEAF O=c1cc(-c2ccccc2)oc(N2CCOCC2)c1 13538719 QQHMBGBSWORRAG-UHFFFAOYSA-N 257.289 2.143 0 1 CEAF in-vivo CC(/C=C/C1CC1)=C\[C@H]1[C@H](O)[C@@](C)(O)[C@H]2CCCCN12 1857747474 ABNQIBOOQKGLRG-BPODRKPHSA-N 277.408 2.248 0 1 CEAF O=C1c2ncccc2[C@]2(c3ccccc3)SCCN12 6582320 NRAUIUFAYMBCNY-HNNXBMFYSA-N 268.341 2.485 0 1 CEAF COc1ccc([C@H](C(=O)O)N2Cc3ccccc3C2=O)cc1 6769835 GQUPAFOGFIYASE-OAHLLOKOSA-N 297.310 2.477 0 1 CEAF O=C1Nc2ccccc2O[C@H]2C[C@H]1N(Cc1ccccn1)C2 2356290321 PLPWJMJNQGPVLN-DZGCQCFKSA-N 295.342 2.056 0 1 CEAF O=c1cc[nH]cc1-c1ccccc1O[C@H]1C[C@@H]2CNC[C@H]1C2 58534252 PLUODXWJLHWDCV-VFVRVIDISA-N 296.370 2.419 0 1 CEAF CO[C@@H]1CC(=O)c2c(O)c(C)c3cc(C)oc3c2[C@@H]1O 58590478 XLUXTYMYHOLSII-QMTHXVAHSA-N 276.288 2.390 0 1 CEAF CCCNC1=C[C@H]2NC(=O)C=C(C(F)(F)F)[C@H]2C=C1 101429483 YPJXEMZHDOWKIX-MWLCHTKSSA-N 272.270 2.043 0 1 CEAF C[C@@H]1c2cccc(Cl)c2CCN1CC1=NCCN1 27708037 QWBYZJWEFABEMU-SNVBAGLBSA-N 263.772 2.261 0 1 CEAF C[C@@H]1C(=O)O[C@H]2C[C@]3(C)CC[C@H](O)[C@H](C)C3=C[C@H]21 2356573744 YYFKBQHEOQEXAG-QWXWDBDGSA-N 250.338 2.291 0 1 CEAF CC(C)[C@@H]1C[C@]2(C)[C@H](CC1=O)C(=O)C[C@@H](O)[C@H]2C 2356799155 UBRWQSQZRBKSND-IXRFVVGDSA-N 252.354 2.214 0 1 CEAF C[C@H](O)[C@@H]1C=Cc2cccc3c2[C@H](C[C@@](C)(O)O3)O1 2356811955 BRLOTCHTPWDGFW-PBLBJHRBSA-N 262.305 2.012 0 1 CEAF O=C1C[C@H]2CCNC[C@@H]2CCN1C1CCCCC1 2356840539 MSAQELXEWQJQOW-OLZOCXBDSA-N 250.386 2.167 0 1 CEAF O[C@H]1C[C@@H](c2nc(C3CC3)no2)N(C2CCCCC2)C1 2356867120 VRSLENJTPLUPIT-STQMWFEESA-N 277.368 2.387 0 1 CEAF CC(C)[C@H]1Cc2c(n(C)c3c4c(ccc3c2=O)OCO4)O1 2036573 PPSOAEAJQYYWFV-GFCCVEGCSA-N 287.315 2.227 0 1 CEAF biogenic CCCCOc1ccc2c(c1)CCCc1n[nH]c(=O)n1-2 71319241 YSIGWWPPBOGYMW-UHFFFAOYSA-N 273.336 2.228 0 1 CEAF CN(C)C(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@@H]1N2C 49019996 IUHMWLMDASQDJQ-GDBMZVCRSA-N 289.379 2.116 0 1 CEAF COc1cc2cc(C(=O)CCC(=O)O)sc2nc1OC 1911584002 ADNQMEYNBNAVTE-UHFFFAOYSA-N 295.316 2.361 0 1 CEAF COC(=O)c1cc2nc(-c3occ4c3CCC4)[nH]c2cn1 586905362 MPDPRCXOSXUJBZ-UHFFFAOYSA-N 283.287 2.493 0 1 CEAF Cc1cc(O)ccc1-c1ccc2c(O)nc(O)nc2n1 587560216 DIKKMJSAGPDNSB-UHFFFAOYSA-N 269.260 2.117 0 1 CEAF C[C@@H](F)[C@H](N)c1nc2cc(Br)ncc2[nH]1 587122548 FHQJBOOYOBMZDN-VHWMUFPASA-N 273.109 2.078 0 1 CEAF N=c1[nH]ccc2nc(/C=C/c3ccccc3C(=O)O)[nH]c12 586881826 ZKKRRUCGNKGTEN-AATRIKPKSA-N 280.287 2.239 0 1 CEAF Oc1nncc2nc(CCc3ccccc3Cl)[nH]c12 587058572 GYQUGIMQXUIKOC-UHFFFAOYSA-N 274.711 2.497 0 1 CEAF COc1cncc2nc([C@@H](C)n3cc(Cl)cn3)[nH]c12 587082811 XFRBHOTWRMJJGT-SSDOTTSWSA-N 277.715 2.426 0 1 CEAF O=C1[C@H]2CC=C[C@H]1C[C@H](c1nc3ccnc(O)c3[nH]1)C2 586888170 WSEXERHDUKNMOZ-GUBZILKMSA-N 269.304 2.302 0 1 CEAF c1ccc(C[C@H]2N[C@@H](c3nc4cnncc4[nH]3)CS2)cc1 587039706 DTTALSUDQWXWPB-KGLIPLIRSA-N 297.387 2.299 0 1 CEAF C[C@@H](O)Cc1nc2ccc(Br)c(F)c2[nH]1 586894065 YUXLRAFGZILOSP-RXMQYKEDSA-N 273.105 2.388 0 1 CEAF COC(=O)[C@@H](C)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587398741 HKYLHIYNCHODIF-RFAUZJTJSA-N 277.320 2.110 0 1 CEAF Cc1cc(C(F)(F)F)nn1[C@H](C)C[C@H](N)N=O 957627744 UXACOBLZZHQTAT-HTRCEHHLSA-N 250.224 2.213 0 1 CEAF c1ccn2c3c(nc2c1)CCN[C@@H]3c1n[nH]c2c1CCCC2 962987125 UPYYHJFDNZRDHY-MRXNPFEDSA-N 293.374 2.171 0 1 CEAF COc1cccc2cc(C(=O)N3N=C(C)CC3=O)oc12 1857764732 MOZBTQQBTVCOFP-UHFFFAOYSA-N 272.260 2.190 0 1 CEAF O=C1C=CC[C@@H](C[C@H](O)C[C@@H](O)/C=C/c2ccccc2)O1 13411368 GOQOIZFMLWZVMB-OLLMXWKRSA-N 288.343 2.074 0 1 CEAF biogenic,in-vitro COC(=O)CSc1nc2sc(C)c(C)c2c(=O)o1 13779504 TZWXOUDLZLPWIP-UHFFFAOYSA-N 285.346 2.131 0 1 CEAF C[C@H]1CCC/C=C\[C@@H]2CC(=O)C[C@H]2[C@H](O)/C=C\C(=O)O1 169305061 IKUWMGOXYQGWPC-FSQLESOUSA-N 278.348 2.171 0 1 CEAF Cc1ccccc1OCC(=O)Nc1ccc2nn(C)nc2c1 1857546919 QPJJJUZLTBUWGV-UHFFFAOYSA-N 296.330 2.294 0 1 CEAF Oc1nc(-n2cc(OC3CCCC3)cn2)nc2c1CCC2 1857590032 GJCCGMKWOXKTEI-UHFFFAOYSA-N 286.335 2.178 0 1 CEAF CC(C)Cn1c(=O)c2c(c3ccccc31)O[C@@H](C)C(=O)N2 2921997 QROOHCCIKGFUNB-JTQLQIEISA-N 286.331 2.377 0 3 CEAF O=C1c2cccnc2[C@]2(c3ccccc3)SCCN12 6582294 ONLCQQIVAAUBPB-HNNXBMFYSA-N 268.341 2.485 0 1 CEAF CCCN(C)C(=O)c1c(-c2cccnc2)noc1[C@@H](C)O 2356302777 ACZMRDDSENXLMO-SNVBAGLBSA-N 289.335 2.272 0 1 CEAF COC(=O)C1=C(c2ccc(Cl)cc2)[C@H]2CC[C@H]1N2 101094442 OHPFLCHMYPRGPV-GHMZBOCLSA-N 263.724 2.401 0 1 CEAF CC[C@H](OC(C)=O)c1ccc(O)c(OC(C)=O)c1 103255913 UQNQPGMKJADLEF-LBPRGKRZSA-N 252.266 2.332 0 1 CEAF CNCC[C@@H](c1ccc2ccccc2c1)n1ncnn1 58583571 DKLPATDCBOSBMT-HNNXBMFYSA-N 267.336 2.025 0 1 CEAF CCCCCC(=O)O[C@H]1C[C@H]2C[C@@H](OC(C)=O)[C@@H](C1)N2C 28523600 LOYVNQOEXPLQAF-BYNSBNAKSA-N 297.395 2.277 0 1 CEAF CCc1ccccc1NC(=O)[C@H]1[C@H](C(=O)O)[C@@H]2CC[C@H]1O2 64235758 HGQCEPSROLGLNZ-XJFOESAGSA-N 289.331 2.066 0 1 CEAF NC[C@@H]1CC[C@H](Oc2ccc3c(=O)[nH]ccc3c2)C1 66074690 LANVSAIPMOBGCW-PWSUYJOCSA-N 258.321 2.034 0 1 CEAF COc1ccc2[nH]cc([C@H](CN)C(=O)OC(C)C)c2c1 27769297 QDJFBGGPDVCELG-LBPRGKRZSA-N 276.336 2.170 0 1 CEAF CC(C)CN1C(=O)[C@@H](C)[C@@]1(Cc1ccccc1)C(=O)O 72116863 IGNALWXEXQSNTD-WBMJQRKESA-N 275.348 2.187 0 1 CEAF CC1(C)O[C@@](C)(c2ccc(C(=O)O)cc2O)CC[C@@H]1O 2356444174 NJYYNDIOQUHINB-SWLSCSKDSA-N 280.320 2.256 0 1 CEAF CCC[C@H](O)C[C@@H](O)CCc1ccc(OC)c(O)c1 2356487647 HFYJJEQLJNVHJB-STQMWFEESA-N 268.353 2.245 0 1 CEAF COC(=O)CC1=CC[C@@H]2[C@H](C[C@H]1C)OC(=O)[C@H]2C 2356541064 FIJYMUJSBPMMPJ-QCZKYFFMSA-N 252.310 2.084 0 1 CEAF CC[C@@H]1C[C@]2(CC)OC(=O)[C@]3(CC)OC(=O)[C@@H]1[C@@H]23 2356602903 PBHOTJZAVGMWDU-SJPOPJSGSA-N 252.310 2.060 0 1 CEAF O=C(Nc1ccccc1F)Nc1ncnc2[nH]ncc12 39369468 UAAJGJQETAMKEF-UHFFFAOYSA-N 272.243 2.136 0 1 CEAF CN1CCO[C@@H](Cc2cccc(C(F)(F)F)c2)C1=O 34418607 XQCRMYAQKALQIN-NSHDSACASA-N 273.254 2.105 0 1 CEAF O=C(OCc1ccccn1)c1nc2ccccc2[nH]1 45187793 VUVGCMPHNFXBAY-UHFFFAOYSA-N 253.261 2.315 0 1 CEAF Cc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl 473155236 QPMPFAMMRAXUAV-UHFFFAOYSA-N 255.657 2.031 0 1 CEAF C[C@@H]1C(=O)CC[C@H]1Cc1nc2cc3c(cc2[nH]1)OCCO3 587961976 HNFYYQIBGZWURT-UWVGGRQHSA-N 286.331 2.492 0 1 CEAF C[C@H](F)[C@H](N)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587126006 UUMWOXNYDJFJDQ-IGJIYHIXSA-N 273.214 2.242 0 1 CEAF Cc1ccc(CCc2nc3cc[nH]c(=N)c3[nH]2)cc1N 587250972 VJCGHJLCQYXIPN-UHFFFAOYSA-N 267.336 2.046 0 1 CEAF Cc1ccc(C(=O)n2ncc3ccc(Cl)cc3c2=O)cn1 587651844 FWSZCUSOPOCSFZ-UHFFFAOYSA-N 299.717 2.442 0 1 CEAF OC1(c2nc3c(Cl)c(Cl)cnc3[nH]2)CCOCC1 586913150 ITEZRLIVENSTET-UHFFFAOYSA-N 288.134 2.263 0 1 CEAF N=c1[nH]cc2nc([C@@H]3Cc4ccccc4S3)nc-2[nH]1 587044080 YSNGLBJOMXNAHT-JTQLQIEISA-N 269.333 2.107 0 1 CEAF COc1cc([C@H]2NCCc3c(C)ccnc32)cnc1OC 963074886 YLQPNIHRDNHJKF-CQSZACIVSA-N 285.347 2.037 0 1 CEAF CN(c1nc(-c2cnn(C)c2)nc2cnccc12)C1(C)CC1 1857546152 GCOUHGKJZAQFFB-UHFFFAOYSA-N 294.362 2.414 0 1 CEAF COC(=O)C1=CC[C@@H]([C@@](C)(O)CC=CC(C)(C)O)CC1 2356417403 AAXHRFJECJMASC-CJNGLKHVSA-N 282.380 2.354 0 1 CEAF COc1cc(O)cc2c1-c1c(O)cc(O)cc1[C@H](O)C2 2356443682 UFLOISAOCYVNTH-LLVKDONJSA-N 274.272 2.069 0 1 CEAF O=S(=O)(c1c[nH]c2ccc(Cl)cc12)C1CCNCC1 27886598 KIAGZZHHUYZXMC-UHFFFAOYSA-N 298.795 2.347 0 1 CEAF CC(C)Sc1ccc2ncn(/C=C/C(=O)O)c(=O)c2c1 27431889 ADBBCUROODLGRG-AATRIKPKSA-N 290.344 2.452 0 1 CEAF O[C@@]12[C@H]3[C@H]4C[C@@H]5[C@@H]6[C@H]4[C@@H]1[C@H]6[C@H]([C@@H]35)N2CCCc1ccccc1 101591992 GOYQRMVWIWPDFU-PPDJMJLNSA-N 293.410 2.380 0 1 CEAF CC(C)CSc1ccc(OS(C)(=O)=O)nc1 103181575 DSWFUVZXBMYCMA-UHFFFAOYSA-N 261.368 2.168 0 1 CEAF CC[C@H](C)C=CC=CC=C[C@@H]1C=C[C@H](O)[C@@H](O)[C@H]1C(=O)O 2356801270 RLAZODDTZBXWBG-XFIYOXNOSA-N 292.375 2.310 0 1 CEAF CC(C)CCN(C)Cc1cn([C@H]2CCCC[C@@H]2O)nn1 73198432 SVONAERXQRCYEH-GJZGRUSLSA-N 280.416 2.232 0 1 CEAF Oc1nc(O)c2ccc(CCc3ccc(F)cc3)nc2n1 587370427 WMHHEHCUFSCMHW-UHFFFAOYSA-N 285.278 2.360 0 1 CEAF N[C@H](N=O)c1ccc2nc(CCOCC3CC3)[nH]c2c1 587783488 SPWDPCLUCFZMIA-CQSZACIVSA-N 274.324 2.256 0 1 CEAF COc1cc2[nH]c(/C=C/C=C\C(=O)O)nc2cc1F 587967740 JHOARNOPRSVYBP-HZDAAVBUSA-N 262.240 2.365 0 1 CEAF CN[C@@H](c1cccnc1)c1nc2cc3c(cc2[nH]1)OCCO3 587223472 BZBXTRPPICKJCZ-HNNXBMFYSA-N 296.330 2.038 0 1 CEAF Cc1cc(Br)c2[nH]c(COCCN)nc2c1 587245603 WVOVJCHHVMZZAY-UHFFFAOYSA-N 284.157 2.109 0 1 CEAF CCC[C@H](O)[C@H](O)C[C@H]1OCc2c(OC)cccc21 1857633612 AKISWEDXENVJGK-GZBFAFLISA-N 266.337 2.179 0 1 CEAF CC(=O)NCCCc1cccc2c1SCCO2 13781810 LJDISWXEJRVNQV-UHFFFAOYSA-N 251.351 2.240 0 1 CEAF O=CN(O)CCOc1cccc(C(=O)c2ccccc2)c1 14976917 ZHFKBNAHHTUQBH-UHFFFAOYSA-N 285.299 2.144 0 1 CEAF in-vivo N=c1[nH]n(-c2ccccc2)nc1C(=O)CCc1ccccc1 1857638461 GRDKCUFKNVURRK-UHFFFAOYSA-N 292.342 2.495 0 1 CEAF CCNc1nc(C)nc(C(Cl)(Cl)Cl)n1 2014373 GPCMRXDEOVBXGG-UHFFFAOYSA-N 255.536 2.439 0 1 CEAF Cn1c(=S)[nH]c2sc3c(c2c1=O)CCSC3 6523638 GCDSNZBTLPASDA-UHFFFAOYSA-N 270.404 2.447 0 1 CEAF COc1ccc(CNc2c3c(nc4nncn24)CCC3)cc1 6743760 HLGOXIVOTIRMGI-UHFFFAOYSA-N 295.346 2.234 0 1 CEAF C=CC(=O)N1CCS[C@@H]1COc1ccccc1OC 27626127 WOMHPAMCPCFJKN-CQSZACIVSA-N 279.361 2.162 0 1 CEAF Cc1nn(C)c2c(=O)[nH]c(-c3ccc(Cl)cc3)nc12 28099983 IDUSBGMKESSXET-UHFFFAOYSA-N 274.711 2.285 0 1 CEAF CC1(C)C=CC2=C[C@@H]3C(C(F)(F)F)=CC(=O)N[C@@H]3C=C2N1 101430053 HCASPDUEXVYIFL-BXKDBHETSA-N 296.292 2.352 0 1 CEAF CCCNC(=O)c1c(NO)cc(-c2ccccc2)oc1=O 103238543 WEOLXBORVLIODH-UHFFFAOYSA-N 288.303 2.248 0 1 CEAF Cc1c(F)cc2c(=O)c(C(=O)O)cn3c2c1CCC3 27893161 XYPQPVYFHVMMPD-UHFFFAOYSA-N 261.252 2.093 0 1 CEAF COC(=O)C[C@@H]1CC(=O)O[C@H]([C@@H]2C[C@@H](C)C[C@H](C)C2=O)C1 2356788838 COBXIGRTYYOQNP-WJTVCTBASA-N 296.363 2.123 0 1 CEAF C[C@@]12CCC[C@]3(C)[C@H]4CC(=O)OCC4=C[C@@H](OC1=O)[C@@H]23 34548176 KOIAEXUZBOCWNM-NAGUFLCVSA-N 276.332 2.228 0 1 CEAF CCOC(=O)c1c[nH]c2ncnc(-c3ccc(N)cc3)c12 218980248 RQPSHGHGYMXAKI-UHFFFAOYSA-N 282.303 2.384 0 1 CEAF Cc1cnc(N2CCSCC2)nc1NC(C)C 82201722 MWGUWKUFUOASPF-UHFFFAOYSA-N 252.387 2.159 0 1 CEAF C[C@H]1CN2C(=O)c3c(cccc3C(F)(F)F)[C@@H]2CN1 84804834 PUIRTIZGCOUFDH-XVKPBYJWSA-N 270.254 2.194 0 1 CEAF COc1ccc2c3c(O)cnc4c3n(c2c1)C(=O)CC4 238764688 SIUWQFWHIAGMLE-UHFFFAOYSA-N 268.272 2.490 0 1 CEAF CC1=C2[C@H]3OC(=O)[C@@H](C)[C@H]3CC[C@@]2(C)[C@H](O)CC1 238788051 BWOPOAOBPJWDBF-JRUNUNTISA-N 250.338 2.435 0 1 CEAF Nc1ncc(Cl)nc1CNC(=O)Nc1ccccc1 473159177 WYRYXUXDFMEENN-UHFFFAOYSA-N 277.715 2.034 0 1 CEAF N=C1N[C@@H](Cc2ccc(O)cc2)CN1Cc1ccccc1 653790896 DFDHAFBPFQHCTC-HNNXBMFYSA-N 281.359 2.343 0 1 CEAF Nc1ccnc2[nH]c(C[C@H](N)c3ccccc3Cl)nc12 587059103 MICBYDHPBMQWDU-NSHDSACASA-N 287.754 2.436 0 1 CEAF C[C@@H]1CC=CC[C@H]1c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587967796 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C[C@@H]1O[C@H]1c1nc2ccc(Br)nc2[nH]1 586917664 UUQYAKUOGCVSGU-MHTLYPKNSA-N 254.087 2.180 0 1 CEAF CC[C@]1(C(N)=O)CC(=O)c2ccc3c(c2O1)CCCC3 587512143 UQUQOFWETMFYJU-MRXNPFEDSA-N 273.332 2.165 0 1 CEAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCNC2)N1 587795913 PDVRQZLHXRSFEC-OQPBUACISA-N 299.187 2.311 0 1 CEAF CCc1cc2c(O)nc(O)nc2nc1Cc1ccco1 587561025 MBRUGDGFWDBWHU-UHFFFAOYSA-N 271.276 2.182 0 1 CEAF O=C1Nc2cnccc2[C@@]12NCCc1cccc(Cl)c12 963390821 NDVIZRHMMAAMAW-HNNXBMFYSA-N 285.734 2.076 0 1 CEAF Cc1cc(C(=N)N)ccc1NC(=O)c1ccccc1O 1857589514 BCIDUWCYRPFKBM-UHFFFAOYSA-N 269.304 2.237 0 1 CEAF CC(C)(O)c1ccc(-c2nc(=O)c3cc(F)ccc3[nH]2)nc1 210823960 QFWFAXXCERFDCB-UHFFFAOYSA-N 299.305 2.352 0 1 CEAF C[C@@H]1CC[C@@H]2[C@@H](C)C(=O)N[C@H]3O[C@@]4(C)CC[C@@H]1[C@]32O4 169371263 ADGGQIXWQTUBHU-VCTNXPOSSA-N 265.353 2.036 0 1 CEAF Cc1cccc(C(=O)Nc2ccc3c(c2)CNC(=O)C3)c1 1857640755 ZEGHJDQNAWLYBT-UHFFFAOYSA-N 280.327 2.420 0 1 CEAF O[C@H](COc1ccc(F)cc1)Cn1nnc2ccccc21 2458559 VOBTYGMQQITKEL-LBPRGKRZSA-N 287.294 2.010 0 1 CEAF C[C@@H]1C[C@H](OC(=O)[C@@H]2CCC(=O)N2)CC(C)(C)C1 3775270 FXAAOALUHHXBSO-VWYCJHECSA-N 253.342 2.023 0 1 CEAF investigational Cc1cc(=O)c2c(O)cc3c(c2o1)C[C@H]1[C@@H](CC[C@H]1O)C3 2356283859 DUZSFWWHSXIVRO-XHVZSJERSA-N 286.327 2.293 0 1 CEAF CC[n+]1c[nH]c(C)c1CN1CCN(c2ccccc2)C1=O 27077439 PCLHHUVWDYNDKB-UHFFFAOYSA-O 285.371 2.073 0 1 CEAF CCCNCc1ccc2c3c(c(=O)[nH]c2c1)CCCN3 118733966 FPSICTPJXMCUAD-UHFFFAOYSA-N 271.364 2.386 0 1 CEAF Cc1ccc([C@@H]2C[C@H]3C[C@@H]4OC(=O)[C@@H]2[C@H]4N3C)cc1 26984019 MSYSJNYWJVZRGL-YTFOTSKYSA-N 257.333 2.097 0 1 CEAF CN(C)Cc1ccc(CSCCC(=N)NC#N)o1 27982218 JMYDQQBFRINVJJ-UHFFFAOYSA-N 266.370 2.012 0 1 CEAF CC(C)=CC[C@H](O)C(C)=CCC[C@]1(C)OC(=O)C[C@H]1O 2356510804 MHJUERMCLHZDTI-LZWOXQAQSA-N 282.380 2.497 0 1 CEAF CC(=O)c1cc(C)ccc1OC[C@@H](O)CN1CCCCC1 28636863 BWIVBLTUXMTZPN-HNNXBMFYSA-N 291.391 2.423 0 1 CEAF CCNc1nc2cc(F)ccc2n2c(CC)nnc12 26297080 XECRWLSNZRGARD-UHFFFAOYSA-N 259.288 2.411 0 1 CEAF CCC=C(C)[C@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1C(C)C 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0 1 CEAF C[C@]12C[C@@H]3OC(=O)[C@]4(C)CCC[C@](C)([C@@H]1CC(=O)O2)[C@H]34 2356488927 DJAOAMDRXOFIBC-WDZQCXKUSA-N 278.348 2.450 0 1 CEAF COC(=O)[C@@H](C)N(c1c(C)cccc1C)[C@H](C)C(=O)OC 2356632816 HRJAGQUOMGUEBG-CHWSQXEVSA-N 293.363 2.233 0 1 CEAF COC(=O)c1ccc([C@H](Cc2ccccc2)NC(C)=O)o1 2356803568 XFUCCPXKEPEKRF-ZDUSSCGKSA-N 287.315 2.486 0 1 CEAF O=C1N[C@H]2[C@H](c3ccc(O)cc3)N=CN2c2ccccc21 72108723 SCCCIBBXTCKOTC-LSDHHAIUSA-N 279.299 2.051 0 1 CEAF in-vitro COc1ccccc1[C@@H]1NNCc2nc3ccccc3n21 84712041 NWXQRANUKYOKKS-MRXNPFEDSA-N 280.331 2.200 0 1 CEAF CCCCC[C@@H]1[C@@H]2c3n[nH]c(-c4nnn[nH]4)c3C[C@H]12 49777359 HGMKQXPTBSXDTB-XKSSXDPKSA-N 258.329 2.056 0 1 CEAF O=c1cc(Nc2ccc3c(c2)CCC3)[nH]c(=O)n1CC1CC1 40940194 IVSGEHOFEQUGCV-UHFFFAOYSA-N 297.358 2.179 0 1 CEAF CC(C)[C@@]1(O)C(=O)C[C@@H](C)[C@]12CC[C@@H](C)C(=O)C2 85874165 LSSIJCQOMTUIIN-YIKOMLBNSA-N 252.354 2.358 0 1 CEAF in-man N[C@H](C(=O)N1[C@H](F)[C@H](F)[C@@H](F)[C@H]1F)C1CCCCC1 253639159 PZSXWJMZTKAVJF-UVOCVTCTSA-N 282.281 2.004 0 1 CEAF NC(=O)c1cc2c(N3CCCCC3)cncc2s1 621430777 BMKKFGUFZFDEPS-UHFFFAOYSA-N 261.350 2.386 0 1 CEAF C[C@@H]1C(=O)CC[C@H]1Cc1nc2ccc(C(=O)O)cc2[nH]1 587963689 QMJYJUSYHJQNSR-IUCAKERBSA-N 272.304 2.419 0 1 CEAF Cc1cnc2[nH]c([C@H](O)c3cccc(O)c3)nc2c1 586892597 SFIMXGHQFMXWHF-GFCCVEGCSA-N 255.277 2.054 0 1 CEAF COc1cc2nc(-c3cncc(N)c3)[nH]c2cc1F 587254375 NWXVRXGOUHPBNL-UHFFFAOYSA-N 258.256 2.355 0 1 CEAF C[C@H]1C(=O)CC[C@H]1Cc1nc2c(S)nc(S)nc2[nH]1 587963891 VJOVCQFLWMDDSB-RITPCOANSA-N 294.405 2.088 0 1 CEAF Sc1nnc(SCc2nc3cnccc3[nH]2)s1 587025855 RWLBUDOCYYIWOJ-UHFFFAOYSA-N 281.391 2.390 0 1 CEAF COc1ccc([C@H](O)[C@@H](C)c2nc3cc[nH]c(=N)c3[nH]2)cc1 587934684 DTVHXZFWTTUDRR-YMTOWFKASA-N 298.346 2.216 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(F)cnc1N)O2 587383981 INTMAUSMAYNPLU-CYBMUJFWSA-N 287.294 2.400 0 1 CEAF Oc1cccc(NC2=CC=N[C@@H]3N[C@@H]4C=CC=C[C@H]4[C@@H]23)c1 914431466 YLLRPQWLASQXSI-TXCZRRACSA-N 279.343 2.429 0 1 CEAF CNC(=O)CCCCCC(=O)NC1CCCCC1 1857602683 HRKPZPBCGZHAJY-UHFFFAOYSA-N 254.374 2.132 0 1 CEAF CC1(C)Oc2ncnc(N)c2N=C1c1ccccc1 169307732 YTBDKCSRCZNYHB-UHFFFAOYSA-N 254.293 2.351 0 1 CEAF COc1ccc(C2=NNC(=O)[C@H]3CC=CC[C@@H]23)cc1OC 13474133 MRBFFQVXMIGKST-NEPJUHHUSA-N 286.331 2.120 0 1 CEAF CCCCNC(=O)[C@@]1(C)CON=C1c1ccccc1 2459509 WPGKCPFEOLGRGC-HNNXBMFYSA-N 260.337 2.344 0 1 CEAF CN[C@@H]1CCN(c2ccnc(NC3CCCC3)c2)C1 114700889 FYWWTWHYFTWIRD-CYBMUJFWSA-N 260.385 2.234 0 1 CEAF CC[C@@H](C(N)=O)N1C[C@H](CCCc2ccccc2)CC1=O 114097247 IUGMWDRZYAPZDK-CABCVRRESA-N 288.391 2.122 0 1 CEAF CN1CC[C@@]23CC(=O)CC[C@@H]2[C@@H]1Cc1cccc(O)c13 29222971 QYNINOVRFBUMAB-JKIFEVAISA-N 271.360 2.259 0 1 CEAF CC(=O)N1N=C(c2ccncc2)O[C@H]1c1ccccc1 72178688 DVASYSZKJWOZAC-HNNXBMFYSA-N 267.288 2.321 0 1 CEAF CS(=O)(=O)Cc1cccc2c1CC[C@@H]2c1ncc[nH]1 40428802 UDVRTLPQTDFHHA-ZDUSSCGKSA-N 276.361 2.032 0 1 CEAF CC(C)(C)C(=O)N1C[C@@H]2CN(c3ccccn3)C[C@@H]2C1 96283294 KQIPXKXXBWSYRS-BETUJISGSA-N 273.380 2.022 0 1 CEAF CC1=CC[C@H]([C@](C)(O)CC[C@H](O)C(C)(C)O)CC1 96923924 VJRDDDSFQNYGBK-KCQAQPDRSA-N 256.386 2.396 0 1 CEAF C[C@H]1C[C@]2(C)O[C@](C)(C1)[C@@]1(C)OC(=O)[C@H](C)[C@@H]2O1 238770724 VKWTYPKGZHWHNM-KIFSPZJUSA-N 254.326 2.258 0 1 CEAF Oc1nc(O)c2ccc(-c3nc4ccccc4o3)nc2n1 587554216 GRBSHBGTILQRQO-UHFFFAOYSA-N 280.243 2.244 0 1 CEAF COC[C@@]1(C2CC2)CC(=O)c2cc(C)cc(N)c2O1 587398030 AATVWVFGTNPSMM-OAHLLOKOSA-N 261.321 2.338 0 1 CEAF CC1(C)[C@H]2Cc3cc4c(O)nc(O)nc4nc3[C@@H]1C2 587562342 XODGZCYRDCKOOZ-CBAPKCEASA-N 257.293 2.122 0 1 CEAF CS(=O)(=O)[C@@H]1CCc2c(nc3cccc4c3c2CC4)C1 587216468 BUDIZMUPZRLGFZ-LLVKDONJSA-N 287.384 2.235 0 1 CEAF COC(=O)c1ccc2nc([C@@H]3CCCC(=O)CC3)[nH]c2n1 586886779 QJMLAIHTCHNZDO-SECBINFHSA-N 287.319 2.361 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@@H]1COC(C)(C)O1)O2 587406267 APVRNFUEQJJNQL-OLZOCXBDSA-N 277.320 2.063 0 1 CEAF COc1ccc2c(c1OC)[C@H](CCNC(C)=O)CC2 13491239 SUFURHDHUKPCGZ-LBPRGKRZSA-N 263.337 2.260 0 1 CEAF CC(C)(C)NC[C@@H](O)COC(=O)CCCc1ccccc1 25970601 NOIOHCYFCNGXOF-OAHLLOKOSA-N 293.407 2.302 0 1 CEAF CCc1[nH]c(=O)[nH]c1C(=O)c1ccc(SC)cc1 29249984 LKTWMZUVEVSAEL-UHFFFAOYSA-N 262.334 2.218 0 1 CEAF CCC(CC)C(=O)Nc1cc(N)ccc1OCC(=O)O 103253698 QSTWZYFBYQKECA-UHFFFAOYSA-N 280.324 2.107 0 1 CEAF CC1(C)C(=O)Nc2cc3[nH]c(-c4ccnnc4)nc3cc21 29308505 XUPHOXJCHXPTQM-UHFFFAOYSA-N 279.303 2.250 0 1 CEAF CCCOC(=O)/C=C/c1coc2cc(O)ccc2c1=O 28821043 MKWDGYBJKVOOIE-ZZXKWVIFSA-N 274.272 2.465 0 1 CEAF CC[C@]1(C)C(=O)Nc2ccc(C3=NNC(=O)C[C@@H]3C)cc21 29484702 AUDQLHKFJOVPRG-FVMDXXJSSA-N 285.347 2.167 0 1 CEAF C[C@@]12C[C@H]3CCC[C@@](C)(O1)[C@H]3[C@@](N)(CCCO)C2 2356760524 RJFVLUHFNIRNGH-GZBLMMOJSA-N 253.386 2.214 0 1 CEAF Clc1ncnc2c1ncn2[C@@H]1[C@H]2C[C@H]3OC[C@@H]1[C@H]3C2 43200914 ZBYLIILPRUMOKF-UEWQFTGXSA-N 276.727 2.076 0 1 CEAF CCCCOc1ccc2c(c1)SCc1n[nH]c(=O)n1-2 96929616 HZXICJUDQDLVGG-UHFFFAOYSA-N 277.349 2.345 0 1 CEAF c1cnn(-c2ccc3c(c2)SN2CCCN=C32)c1 299854962 AQQLTFAZVKWPMH-UHFFFAOYSA-N 256.334 2.345 0 1 CEAF Nc1nc(O)c2[nH]cc(C(=O)c3ccccc3Cl)c2n1 653799601 OTTVVADHPZBTAH-UHFFFAOYSA-N 288.694 2.130 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(C[C@@H](C)C(=O)O)O2 587408568 POKGMVJRYLKMLZ-PSLIRLAXSA-N 277.320 2.412 0 1 CEAF Cc1c(Cl)ccc2nc([C@@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c12 587970671 MHZRPFBZAMOJGD-AYMMMOKOSA-N 294.694 2.024 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(c1cnn(C)c1)[C@@H](C2)C3=O 587432766 RCAVHULJENHRMH-LRDDRELGSA-N 284.315 2.092 0 1 CEAF CC(C)(CC(=O)O)Cc1nc2cc(C(=O)O)c(F)cc2[nH]1 587956316 WOZQSDWJACHBNM-UHFFFAOYSA-N 294.282 2.444 0 1 CEAF O=S(=O)(/C=C/c1nc2cccnc2[nH]1)c1ccccc1 586924530 RLVWXYYNIJXUKB-CSKARUKUSA-N 285.328 2.403 0 1 CEAF COc1cncc2nc(-c3cc(F)c(N)c(F)c3)[nH]c12 587134550 JAXYSCFZDJHICH-UHFFFAOYSA-N 276.246 2.494 0 1 CEAF Oc1nncc2nc(Cc3csc(-c4ccco4)n3)[nH]c12 587018233 WSQXRBMUAYOUQW-UHFFFAOYSA-N 299.315 2.366 0 1 CEAF C=C(NC(C)=O)c1nc2cc(Cl)c(F)cc2[nH]1 587204449 VEPBADLVQCKKCN-UHFFFAOYSA-N 253.664 2.462 0 1 CEAF FC(F)(F)OCc1nc2cc3c(cc2[nH]1)OCCO3 587126701 ZXPZGHHAKMHDEV-UHFFFAOYSA-N 274.198 2.371 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCN[C@H](C)C1)O2 587398063 AHPBSCWLJJZODD-MEBBXXQBSA-N 260.337 2.053 0 1 CEAF Nc1nc(N)c2cc(COC(=O)c3ccccc3)ccc2n1 5974473 SJYUOOBTFJKJBO-UHFFFAOYSA-N 294.314 2.151 0 1 CEAF CC(=O)NCC[C@@H]1CCc2ccc(NC(C)=O)cc21 13781837 HUSHLBGTHCPYEJ-ZDUSSCGKSA-N 260.337 2.201 0 1 CEAF O=c1[nH]c2ccccc2n2nc(-c3cccs3)nc12 13677401 HBSPGCUYFBGEIL-UHFFFAOYSA-N 268.301 2.299 0 1 CEAF CCCCC[C@H]1C[C@H](CSc2ncn[nH]2)OC1=O 18209090 YBYWSRCHSCLLEI-VHSXEESVSA-N 269.370 2.409 0 1 CEAF CN(C)CCc1nc2ccccc2c(=O)n1-c1ccccc1 103467 ICUVDQSPMLGSEN-UHFFFAOYSA-N 293.370 2.490 0 3 CEAF COC(=O)CC[C@@H]1C(=O)c2c(C)nc3ccccc3c2C1=O 103286826 HEGQMNAYGKLNLQ-LLVKDONJSA-N 297.310 2.492 0 1 CEAF O[C@H](COCCCc1ccccc1)[C@H]1CCCCN1 26249604 PAWPHGFYSPEYBZ-HZPDHXFCSA-N 263.381 2.139 0 1 CEAF COc1ccc(C=CC(=O)N[C@H]2CCN3CCC[C@H]23)cc1 2356575573 SBFIICJNXKHXND-JKSUJKDBSA-N 286.375 2.061 0 1 CEAF CO[C@H](c1ccc(O)cc1)[C@H](O)c1cc(O)cc(O)c1 2356707291 PJPYEMMSRQJUKX-HUUCEWRRSA-N 276.288 2.225 0 1 CEAF C[C@H](CCOc1c[nH]c2ccccc12)[C@H](O)CC(=O)O 2356760559 VBGXMGYLOMZFPU-ZWNOBZJWSA-N 277.320 2.409 0 1 CEAF C/C=C(\C)CN1CCN(c2ccc(C(=O)O)cc2)CC1 29050842 KGDFNPQVFQSGSH-QLKAYGNNSA-N 274.364 2.473 0 1 CEAF N[C@@H]1CSCON2CCc3c([nH]c4ccccc34)[C@@H]12 3599988 SFAMFXNCPDEYGA-BXUZGUMPSA-N 275.377 2.030 0 1 CEAF biogenic Oc1ccc(Cn2nncc2-c2ccc(O)cc2)cc1 73138529 XSKTUROGWHUOOM-UHFFFAOYSA-N 267.288 2.405 0 1 CEAF COc1ccccc1N1C(=O)[C@H]2CC=C[C@@H](C)[C@@H]2C1=O 136417919 LMRQDKWWCIAUNB-SUNKGSAMSA-N 271.316 2.397 0 1 CEAF O=C(CCn1nnnc1-c1cccnc1)c1ccccc1 49035498 URQHXTUKUDRVAO-UHFFFAOYSA-N 279.303 2.008 0 1 CEAF CCCCC[C@H]1OC(=O)[C@H](C)[C@H](O)/C=C\CC[C@@H]1O 238767252 KLJUONGZMIGRSR-JOROPEEXSA-N 270.369 2.186 0 1 CEAF CC1(C)O[C@@]2(C)CC[C@@H]1C[C@@H]1[C@@]2(O)CC[C@@]1(C)O 238753899 XNABOVWXFKMYBK-VEESAYDSSA-N 254.370 2.246 0 1 CEAF Cc1ccc(NC(=O)[C@H]2CC(Br)=NO2)cc1 299822017 NBBBZARXGKSTKE-SECBINFHSA-N 283.125 2.431 0 1 CEAF CC(C)(O)C(=O)n1nc2cc1Oc1ccc(F)cc1-2 587873992 RKCMUDPEWCYLHU-UHFFFAOYSA-N 262.240 2.206 0 1 CEAF Cc1cnc(Cl)c2[nH]c(-c3c[nH]ccc3=N)nc12 587249440 MEHQMCABYKYFOT-UHFFFAOYSA-N 259.700 2.394 0 1 CEAF CC(C)(C)OC(=O)N1CCCCC[C@@H]1[C@H](N)N=O 957691073 GTVKAAPKMPYNJQ-NXEZZACHSA-N 257.334 2.217 0 1 CEAF Cc1ccc(SCc2cnc3nc(N)nc(N)c3n2)cc1 5892395 MWVFUMVQSGZZEM-UHFFFAOYSA-N 298.375 2.185 0 1 CEAF CN[C@H]1Cc2c[nH]c3cccc(c23)[C@H]1/C=C(\C)CO 12153580 SAHHMCVYMGARBT-ZSDOXGQDSA-N 256.349 2.334 0 1 CEAF in-vitro CC1=NS(=O)(=O)c2cnccc2N1C1CCCCC1 13604110 BHWCJYVGTOOZAA-UHFFFAOYSA-N 279.365 2.341 0 1 CEAF CC(C)[C@@]1(O)C(=O)C[C@@H](C)[C@@]12CC[C@@H](C)C(=O)C2 14442507 LSSIJCQOMTUIIN-HKCMKHECSA-N 252.354 2.358 0 1 CEAF endogenous,in-man COc1cc2ccc(=O)oc2cc1OC[C@H](O)C(C)C 14488230 MHDDNUKGRURNBF-NSHDSACASA-N 278.304 2.197 0 1 CEAF COc1cnc([C@@H](CO)OC)c2[nH]c3ccccc3c12 14488247 WNFXAFASAXKDQA-GFCCVEGCSA-N 272.304 2.405 0 1 CEAF C[C@]12C(=O)N(c3ccccc3C(=O)O)C(=O)[C@H]1[C@@H]1C=C[C@@H]2C1 169300585 YVSRNXBYRZALSN-HYUUQROLSA-N 297.310 2.086 0 1 CEAF O=C(O)[C@@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)NCCc1ccccc1 169694022 BGECMOWJZQPCEC-LXTVHRRPSA-N 287.359 2.092 0 1 CEAF C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@@]2(O)C/C=C/C(=O)O1 4475085 YARPKTMEHCQHGA-PXKVKTQBSA-N 280.364 2.107 0 1 CEAF Cc1c(O)c(C(=O)O)c(O)c2c1[C@H](C)[C@@H](C)OC2 6069171 OHTHCLNOXXLROK-IYSWYEEDSA-N 252.266 2.127 0 1 CEAF COc1cccc(CNc2c(C)c(C)nc3nncn23)c1 6743057 ACVBGBVZXCIHLU-UHFFFAOYSA-N 283.335 2.362 0 1 CEAF NC(=S)CCCCn1nc(-c2ccccc2)ccc1=O 28099608 QSSAEQOXXRLEFU-UHFFFAOYSA-N 287.388 2.367 0 1 CEAF COc1ccc(-c2cc(=O)n3ccccc3n2)cc1OC 28711571 NGVUTRILHWQDDM-UHFFFAOYSA-N 282.299 2.379 0 1 CEAF CC1=C[C@@]23CC(C)(C)C[C@@]2(O)[C@@H](C)CC[C@@]1(O)O3 2356574722 LDXLZXLUTNJIJZ-CJYSPXJISA-N 252.354 2.371 0 1 CEAF Cc1coc2c1C(=O)[C@@H]1[C@H](C)CC[C@@H](O)[C@@]1(C)C2=O 2356673471 JJNFKVZLWYKHPC-DVPVEWDBSA-N 262.305 2.380 0 1 CEAF Cc1onc(NS(=O)(=O)c2ccc(N)cc2)c1Cl 29550408 QHJMPDJENMIZNK-UHFFFAOYSA-N 287.728 2.019 0 1 CEAF CC1(C)CC[C@H](O)[C@@](C)(O)[C@@]12CC=C(C(=O)O)CC2 2356802379 SDNWZZJEAPSZDC-NILFDRSVSA-N 268.353 2.100 0 1 CEAF CC(=O)OCOC(=O)c1ccccc1-n1cccc1 219904661 RLMOIZCONMFDNI-UHFFFAOYSA-N 259.261 2.155 0 1 CEAF CCCOCn1c(N2CCN(C)CC2)nc2ccccc21 38142534 UDRSGWPVIQGVPP-UHFFFAOYSA-N 288.395 2.172 0 1 CEAF CC(C)C(=O)N(Cc1ccc(F)cc1F)[C@H]1CCNC1 40918658 ZBFNMJAOUOICQA-ZDUSSCGKSA-N 282.334 2.311 0 1 CEAF COC(=O)/C=C/c1ccc(OC)c(C/C=C(\C)CO)c1 238743197 MBVNGKCANVTTFZ-IKQKLUSLSA-N 276.332 2.363 0 1 CEAF C[C@@H]1[C@H](CO)[C@@]2(C)CCCC(C)(C)[C@H]2C(=O)[C@@H]1O 238737554 VYPHPGCDLVZOIM-VZLBPVOXSA-N 254.370 2.007 0 1 CEAF CC1(C)[C@H]2CC=C3CO[C@H]4OC[C@]2(CC[C@H]1O)[C@@H]34 230084367 DJJQAEJJUDCQHY-BIGJJFBESA-N 250.338 2.103 0 1 CEAF endogenous,in-man CC(=C/C(=O)O)/C=C/[C@@H]1[C@@]2(C)CO[C@@]1(C)C[C@@H](O)C2 238773784 NVBKTQYWCQYCHD-AFDKKSPDSA-N 266.337 2.140 0 1 CEAF CN(CCc1ccccc1)[C@@H]1[C@H]2[C@@H]3[C@@H]4[C@H]5C[C@@H]3[C@@H]1[C@H]5C(=O)[C@@H]24 261111513 IDXFKHDXIHNWAI-OCBCHOHPSA-N 293.410 2.486 0 1 CEAF C=CC(=O)OCCCNC(=O)c1cc2cc(F)ccc2[nH]1 621477598 OWTOJBLPAJGVPA-UHFFFAOYSA-N 290.294 2.156 0 1 CEAF C[C@@H]1C(=O)CC[C@@H]1Cc1nc2ccc(C(=O)N(C)C)cc2[nH]1 587960917 CNFPVTOWZBBTFW-WDEREUQCSA-N 299.374 2.422 0 1 CEAF Oc1nc(O)c2ccc(C(F)(F)C(F)(F)F)nc2n1 587369103 UUGPARJZDVIHBK-UHFFFAOYSA-N 281.140 2.090 0 1 CEAF Cn1cnnc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587515634 MVLZCAQYBQLXCM-CQSZACIVSA-N 283.331 2.400 0 1 CEAF Cc1cnn2c1NC(=C1CC1)C(Cl)=C2C(=O)O 957584869 HJPMZJCUVQOJPT-UHFFFAOYSA-N 251.673 2.157 0 1 CEAF Oc1ccc2c(c1)CC[C@@]21NCCc2ccc(O)cc21 963339946 CYNSVSNNKBIZJO-QGZVFWFLSA-N 267.328 2.433 0 1 CEAF CC(=O)N1[C@@H](Nc2ccccn2)CCN1c1ccccc1 5602153 BBKDCLRCANBYSO-MRXNPFEDSA-N 282.347 2.493 0 1 CEAF Cc1cc(C(F)(F)F)ccc1CCc1cc(=O)c(=O)[nH][nH]1 205730651 UMQDGSCEGMTBAR-UHFFFAOYSA-N 298.264 2.176 0 1 CEAF COCc1cc(OC)nc(-c2csc(C)n2)n1 123721 OEBBYVLEWBRGRY-UHFFFAOYSA-N 251.311 2.064 0 3 CEAF CC(C)=CCc1cc2c(c(C=O)c1O)CC[C@@H](O)O2 2356412054 GLYUARORCXLDLF-AWEZNQCLSA-N 262.305 2.357 0 1 CEAF CC(C)(O)[C@@H]1C[C@]2(C)C(=C[C@@H]1O)CCC[C@@]2(C)O 2356326144 UQRWFXHGOXVIPI-AYRXBEOTSA-N 254.370 2.006 0 1 CEAF COc1cc(C(C)=C[C@H](C)CC(=O)O)oc(=O)c1 2356348907 KNUGOOSWDXWFQX-QMMMGPOBSA-N 252.266 2.163 0 1 CEAF CC1=C[C@H]([C@@H]2O[C@@H]3CCCN4CCC[C@@H]4[C@H]3[C@H]2C)OC1=O 2356505844 ROFRWHNTTQEGIC-VUVWGQCBSA-N 291.391 2.136 0 1 CEAF COc1ccc(-c2nnc3ccc(NC4CC4)nn23)cc1 38779191 INYTUQQBTZLTFF-UHFFFAOYSA-N 281.319 2.374 0 1 CEAF CO[C@H]1C(=O)N(SC)[C@H]1c1cc(F)cc(F)c1F 40976929 LIXZMQKWADXRMS-VHSXEESVSA-N 277.267 2.280 0 1 CEAF C[C@@H]1CC[C@@H]2[C@@H](C)[C@@H](O)O[C@H]3O[C@@]4(C)CC[C@@H]1[C@@]32O4 195292946 JQGOBHOUYKYFPD-AWLMKMFSSA-N 268.353 2.255 0 1 CEAF O=C1c2cc3c(cc2C2=CCC=C4CCN1[C@H]42)OCO3 95486373 NPJRIJGUEVSWEE-OAHLLOKOSA-N 267.284 2.357 0 1 CEAF biogenic,in-vitro COc1ccc2c(c1)O[C@]1(OC(=O)c3ccccc31)C2=O 95588544 IFGFBBFCCGBSOQ-MRXNPFEDSA-N 282.251 2.294 0 1 CEAF CCCCOC(=O)[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(=O)OCCCC 141767887 PYJMIPFOSSSQPP-SYQHCUMBSA-N 298.379 2.467 0 1 CEAF CCC(=O)N1CCc2cc(-c3c[nH]c(NC(C)=O)n3)ccc21 95755343 PVXXYWSHLBWRAV-UHFFFAOYSA-N 298.346 2.334 0 1 CEAF CC(C)[C@@H]1Oc2c(ccc3c2[C@@H](O)O[C@H](C)C3)C1=O 96914626 AVYZYONEAKDESK-AFEMSUNCSA-N 262.305 2.238 0 1 CEAF Cc1ccncc1-c1nnc2c(C)nc3ccncc3n12 299866845 PNXXWCIONNWBAL-UHFFFAOYSA-N 276.303 2.351 0 1 CEAF O=c1ccn(-c2cc(-c3ccncc3)ccn2)cc1O 653856873 WVRJMFXIQHKRMD-UHFFFAOYSA-N 265.272 2.000 0 1 CEAF COC(=O)Nc1ccc(-c2nc3ccc(CO)cc3[nH]2)cn1 587245419 RBKACQVPZFQQMJ-UHFFFAOYSA-N 298.302 2.296 0 1 CEAF COc1cc2c3c(c1)O[C@@H](c1nnc(C)s1)[C@@H](C2)C3=O 587451143 IMAQUULGPKKTRY-TVQRCGJNSA-N 288.328 2.344 0 1 CEAF COc1cc2c3c(c1)O[C@](C)([C@@H](C)OC(C)=O)[C@@H](C2)C3=O 587438267 DOSOLKNFWLSACA-JIYNIHLBSA-N 290.315 2.153 0 1 CEAF Nc1cnc(-c2nc3nc(Cl)c(Cl)cc3[nH]2)nc1 587252934 UMISSSDUXDNTKU-UHFFFAOYSA-N 281.106 2.304 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C[C@@H](C(=O)O)C1(C)C)O2 587406442 HOMNJGZQNQQIKY-MGPLVRAMSA-N 289.331 2.412 0 1 CEAF N[C@H](N=O)c1ccc2nc(-c3cncc(F)c3)[nH]c2c1 587177115 PZAOAOFNLWAJEZ-GFCCVEGCSA-N 271.255 2.488 0 1 CEAF COC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3cnncc3[nH]2)cc1 587785064 KRAZRTFISMEJOK-NEPJUHHUSA-N 294.314 2.296 0 1 CEAF CCOC(=O)c1cnc(SCC(=O)C(C)(C)C)nc1O 957852769 AAHPFBFIKUJVJR-UHFFFAOYSA-N 298.364 2.066 0 1 CEAF COC(=O)c1[nH]c([C@@H]2NCCc3ccc(O)cc32)cc1C 963328774 IREYEQHZAQOCRL-OAHLLOKOSA-N 286.331 2.050 0 1 CEAF Nc1nc(-c2ccccn2)nc(N)c1Cc1cccc(F)c1 116191395 HBISHDWTGQHRTD-UHFFFAOYSA-N 295.321 2.433 0 1 CEAF CC(C)C(=O)NCCCCNC(=O)/C=C/c1ccccc1 13397336 IXVFZMSDMKUPSM-ZHACJKMWSA-N 288.391 2.368 0 1 CEAF O=C(Oc1cc(O)ccc1C(=O)O)c1ccccc1 13481431 JSEFFLPEKZLPIH-UHFFFAOYSA-N 258.229 2.310 0 1 CEAF O=C1N[C@@H](Oc2ccc(F)cc2)CN(c2ccccc2)N1 13759078 FOESFKJBZQTYHJ-AWEZNQCLSA-N 287.294 2.265 0 1 CEAF Cc1c(C(=O)N[C@H]2CN3CCC2CC3)c2ccccc2n1C 13832747 IYORQGGVUKCMLZ-HNNXBMFYSA-N 297.402 2.311 0 1 CEAF COC(=O)[C@@H]1C[C@H]2CC[C@H]([C@H]1c1cccs1)N2C 169335605 OLEIJRADUVUZDK-UZWSLXQKSA-N 265.378 2.487 0 1 CEAF CC[C@@H]1N[C@]2(C)CC[C@H]3C[C@H]2C[C@H]1[C@@]3(C)NC(C)=O 1857773058 VFQZKYMLRVSDLI-KLOLGFOXSA-N 264.413 2.458 0 1 CEAF COP(=O)(OC)C(C)(C)NC(=O)NC(F)(F)F 1643709 KUYCOGUZUZBLSB-UHFFFAOYSA-N 278.167 2.027 0 1 CEAF CCCN(CC)C(=O)[C@]1(c2ccccc2)C[C@H]1CN 29127625 UJXZJZLGZRRPNH-HOCLYGCPSA-N 260.381 2.162 0 1 CEAF CN1CCN([C@H]2CCCc3nc4ccccc4c(N)c32)CC1 22443668 PIZFVXBKRSWNLL-INIZCTEOSA-N 296.418 2.442 0 1 CEAF C[C@@H]1CNCCc2cc(O)c(Br)cc21 28128482 UWFSZQMKPCCKFT-SSDOTTSWSA-N 256.143 2.404 0 1 CEAF C[C@H](O)CC[C@H](C)C[C@H](C)CC[C@H](O)CC(=O)O 2356474065 BJAREZPRZIMELS-RNJOBUHISA-N 260.374 2.426 0 1 CEAF CO[C@@H]1OC(=O)C2=C3CC(C)(C)C[C@@H]3[C@H](C)[C@@H](O)C[C@H]21 2356865013 WIPUFEVHMOYVPR-KISBCMQVSA-N 280.364 2.265 0 1 CEAF CCCCCC[C@H]1O[C@@]23O[C@@H]1CC[C@@H]2[C@@H](O)CC[C@@H]3O 31164820 GBDGOAVPCDIMFE-GTDBDLECSA-N 284.396 2.363 0 1 CEAF COC1=CN=C2C=CC(=O)N3c4cccc(OC)c4[C@H]1[C@@H]23 40380241 YUZRNATXDSACLN-JKSUJKDBSA-N 282.299 2.006 0 1 CEAF COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(F)c(F)c1)N2 261129310 KULAZXNGMPXIEL-DUBDDPSESA-N 281.302 2.362 0 1 CEAF NS(=O)(=O)c1ccc(Nc2ccc(F)c(F)c2)cc1 1174237455 QHTJHXXAIVWEIR-UHFFFAOYSA-N 284.287 2.356 0 1 CEAF Nc1cc2nc([C@H]3CCCC(=O)CC3)[nH]c2cc1N 586883326 AXUUZSUSFPPJLX-QMMMGPOBSA-N 258.325 2.344 0 1 CEAF Cc1nccc2[nH]c(Cc3ccc(CC(=O)O)cc3)nc12 587961074 IIDJFGUAOJHTEK-UHFFFAOYSA-N 281.315 2.484 0 1 CEAF COCC(=O)Cc1nc2cc(Cl)cc(F)c2[nH]1 587562798 GCCAUNXTKKTWTJ-UHFFFAOYSA-N 256.664 2.113 0 1 CEAF COC(=O)c1ccc2nc([C@@H](N)C(C)C)[nH]c2c1OC 587258757 JZWSWQGKOXEZIX-JTQLQIEISA-N 277.324 2.014 0 1 CEAF CC1(C)OC(=O)C[C@H]1c1nc2cc3c(cc2[nH]1)OCO3 586906522 DYQOMIUHDAZSOM-ZETCQYMHSA-N 274.276 2.101 0 1 CEAF Cc1ccc(C(=O)NN2CCCCC2)nc1OCC1CC1 150203174 KFGADYPOGMKIAC-UHFFFAOYSA-N 289.379 2.310 0 1 CEAF O=c1c2cc(O)ccc2nc2n1CCc1ccccc1-2 1772598644 RPTQLKIAZAHAKD-UHFFFAOYSA-N 264.284 2.325 0 1 CEAF Cc1cccc(/C=C/C(=O)N2CCC=CS2(=O)=O)c1 1772640616 OCPALUWCOJSFBB-BQYQJAHWSA-N 277.345 2.084 0 1 CEAF CC[C@@H]1C[C@@](O)(CC(=O)O)c2cc(F)ccc2O1 13456251 ZIGWVDXSYGZSMA-NOZJJQNGSA-N 254.257 2.049 0 1 CEAF CC[C@@H](COC(=O)NC)NC(=O)Oc1cccc(C)c1 3905765 PGDADGOXBKQUHK-NSHDSACASA-N 280.324 2.218 0 3 CEAF CCCCCCC1=NOC[C@]1(C)C(=O)NCC(C)(C)CO 4273858 SOMFKTDMJCFPHI-INIZCTEOSA-N 298.427 2.484 0 1 CEAF Cc1ccc([C@H]2C[C@H]3CC[C@@H]([C@H]2C(N)=O)N3C)cc1 58501868 JUCKUCRGESCGCX-KBXIAJHMSA-N 258.365 2.047 0 1 CEAF CC1(C)CCC(=O)[C@@H]2[C@H]3C(=CC[C@H]21)CO[C@@H]3OC=O 100824245 MIBOGOAYMHICPV-FMKGYKFTSA-N 264.321 2.084 0 1 CEAF endogenous,in-man CCOC(=O)[C@@H]1Nc2c(OC)cccc2[C@H]2OCC[C@H]21 64649504 XCUDWEUIZVWUCP-ZLKJLUDKSA-N 277.320 2.130 0 1 CEAF Cn1cc[n+](COC(=O)C23CC4CC(CC(C4)C2)C3)c1 27526279 GWKLMKHMWJROML-UHFFFAOYSA-N 275.372 2.030 0 1 CEAF CC(C)(O)[C@@H]1CCC[C@]2(C)[C@H](O)CC[C@](C)(O)[C@H]12 2356622045 ZPDHVDPIZLFYGN-FWZIUSJTSA-N 256.386 2.086 0 1 CEAF CN(C)c1ncnc2c1nc(N(C)C)n2Cc1ccccc1 26166124 LUYJYHBLWKGKPT-UHFFFAOYSA-N 296.378 2.007 0 1 CEAF COc1ccc(CN2CC[C@@H]3CNCC[C@H]3CC2=O)cc1 2356817430 DKVWGVUPECSYSX-LSDHHAIUSA-N 288.391 2.043 0 1 CEAF Cc1cc(N[C@H]2Cc3ccc(F)cc3C2)n2ncnc2n1 71295658 KHDQRISTRZOHRU-ZDUSSCGKSA-N 283.310 2.151 0 1 CEAF CN1CCCN(Cc2coc(-c3ccc(O)cc3)n2)CC1 72182000 NUYGUKKPPVOSSD-UHFFFAOYSA-N 287.363 2.185 0 1 CEAF COC1=CN=C2C=CC(=O)N3c4cccc(OC)c4[C@@H]1[C@@H]23 40380240 YUZRNATXDSACLN-HZPDHXFCSA-N 282.299 2.006 0 1 CEAF O=S(=O)(c1ccccc1)c1ccc2c(c1)CCNCC2 40951679 MXLYGGPBHQMGJW-UHFFFAOYSA-N 287.384 2.208 0 1 CEAF CN1CCCN(CCCOC(=O)c2ccc(F)cc2)CC1 95755460 NMYAWXCDHFAZNV-UHFFFAOYSA-N 294.370 2.010 0 1 CEAF Cc1cc(Br)c2[nH]c([C@H](N)C3COC3)nc2c1 587255873 RQXURHFPCORNFB-SNVBAGLBSA-N 296.168 2.280 0 1 CEAF COC(=O)CC[C@H](N)c1nc2ccc(Cl)cc2[nH]1 587259027 VVECHGAHRKQDAK-QMMMGPOBSA-N 267.716 2.169 0 1 CEAF NCc1cccc(-c2nc3cc4nc(O)[nH]c4cc3[nH]2)c1 587247311 YNZINESPHRYNIV-UHFFFAOYSA-N 279.303 2.271 0 1 CEAF Cc1cc(F)c2[nH]c(-c3nn(C)c(O)c3F)nc2c1 587154520 CUUWHZDTZRAVLZ-UHFFFAOYSA-N 264.235 2.256 0 1 CEAF CC(C)C[C@H](O)c1nc2ccc(C(=O)N(C)C)cc2[nH]1 586901106 OYKDDJPFHHKGQB-ZDUSSCGKSA-N 275.352 2.344 0 1 CEAF COC(=O)[C@@](N)(c1c[nH]c2ccc(F)cc12)C(F)(F)F 1857535205 PGRWUITZJHYSTC-NSHDSACASA-N 290.216 2.196 0 1 CEAF O=C(O)C[C@@H](c1ccco1)N1C(=O)c2ccccc2C1=O 1857633527 WJZLEHZMMXVNAR-NSHDSACASA-N 285.255 2.092 0 1 CEAF CN(C(=O)c1cccnc1)c1nnc(-c2cccnc2)s1 1349088 FASDLJZKZQRXCL-UHFFFAOYSA-N 297.343 2.272 0 3 CEAF COc1cc(Cn2nnc3ccccc32)ccc1O 4983316 MJSCTKLSRLQXBS-UHFFFAOYSA-N 255.277 2.194 0 3 CEAF CCOC(=O)[C@@H]1C(C)=NC(=O)N[C@@H]1c1ccccc1 101840922 GEJHUFAEWVGTKC-VXGBXAGGSA-N 260.293 2.091 0 1 CEAF CCNc1nccc2c1nnn2Cc1ccccc1F 27413321 YLLBONISFULYEU-UHFFFAOYSA-N 271.299 2.446 0 1 CEAF CC[C@@H](C)C(=O)C1=C(O)[C@H](O)[C@H](CC=C(C)C)C1=O 114656724 VIJKTIGOVWBPEV-GPCCPHFNSA-N 266.337 2.330 0 1 CEAF in-vitro CC(=CCc1ccc2c(c1)NC(=O)C2=C(C)C)C(N)=O 2356639820 FKJXQOXGZPRGQS-UHFFFAOYSA-N 270.332 2.406 0 1 CEAF CC1=CCC[C@]2(C)CC[C@H]3C[C@@]12OC3(CO)CO 2356718701 DIUAPTDOZSNEPF-GZBFAFLISA-N 252.354 2.025 0 1 CEAF CC(=O)n1nc(N)c2ccc(Br)cc21 63539276 UGZSWDPNQSYGTB-UHFFFAOYSA-N 254.087 2.041 0 1 CEAF NC(=O)c1sc2nc(-c3ccc(O)cc3)ccc2c1N 95602449 KPTZDODZCHBAPF-UHFFFAOYSA-N 285.328 2.350 0 1 CEAF CC(C)O[C@H]1CC(C)(C)[C@](O)(/C=C/[C@@H](C)O)[C@](C)(O)C1 95919161 QZDXENLUTLICBF-VTJWXBTDSA-N 286.412 2.019 0 1 CEAF biogenic,in-vitro O=c1[nH]cnc2c1oc1nc(C(F)(F)F)ccc12 653695809 NLWBCSUMXGWVPS-UHFFFAOYSA-N 255.155 2.083 0 1 CEAF CC(C)Oc1ccc2nc(CC3OCCO3)[nH]c2c1 586908828 RXXZPTGBRHZIFS-UHFFFAOYSA-N 262.309 2.266 0 1 CEAF Cc1ccnc2[nH]c(-c3cnc([C@H](C)O)s3)nc12 587022634 SRJFFLAHYYFUPW-ZETCQYMHSA-N 260.322 2.443 0 1 CEAF Nc1cc2nc(-c3occ4c3CCC4)[nH]c2cc1N 586905291 JFEQZFAJNSNGIC-UHFFFAOYSA-N 254.293 2.476 0 1 CEAF C[C@@H]1O[C@H]1c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 586917131 MEXRIZLFOISAPP-AJAUBTJJSA-N 254.192 2.344 0 1 CEAF CCc1[nH]c(=O)c(C#N)c(-c2ccccc2)c1C(=O)OC 32270945 XTSPNPQUNVCOMX-UHFFFAOYSA-N 282.299 2.263 0 1 CEAF O=c1[nH]c(-c2ccncc2)nc2c1ncn2C1CCCC1 13740381 FBZLWMIVGOONEC-UHFFFAOYSA-N 281.319 2.297 0 1 CEAF Cc1ccc(CN2CCn3cc(O)c(=O)cc3C2)c(C)c1 1857557749 FKZAZLZCCMGXMF-UHFFFAOYSA-N 284.359 2.187 0 1 CEAF N=c1[nH]c2c(O)cc(C(=O)NCc3ccccc3)cc2s1 1857600570 PQDIWICGAHOKHX-UHFFFAOYSA-N 299.355 2.344 0 1 CEAF COC(=O)c1ccc(OCCCc2c[nH]cn2)cc1 13813083 FJGYPHFPDDDEGT-UHFFFAOYSA-N 260.293 2.208 0 1 CEAF CCCNC(=O)C1=C(C)C(=O)OC12CCCCC2 6772360 IGPOIYJOODBBSD-UHFFFAOYSA-N 251.326 2.089 0 1 CEAF CCCC1=C[C@@H]2C(C(F)(F)F)=CC(=O)N[C@@H]2C=C1N 101438440 YCKQGVTZZCFLMX-LDYMZIIASA-N 272.270 2.172 0 1 CEAF CCOC(=O)[C@H]1C(C)=NC(=O)N[C@H]1c1ccccc1 101840911 GEJHUFAEWVGTKC-RYUDHWBXSA-N 260.293 2.091 0 1 CEAF CCOC(=O)c1nc2sc(CC)c(C)c2c(=O)o1 39240738 YFWGPZHDGDVQSD-UHFFFAOYSA-N 267.306 2.297 0 1 CEAF NC(=O)c1sc2cncc(-c3ccncc3)c2c1N 621431229 LPONFRWTJYJFMO-UHFFFAOYSA-N 270.317 2.039 0 1 CEAF c1cc(-c2cnc3[nH]cc(-c4cncnc4)c3n2)ccn1 473145766 BMPRTZFJDOOQIG-UHFFFAOYSA-N 274.287 2.477 0 1 CEAF CC(C)(C)c1ccc2nc([C@H]3CSCC(=O)N3)[nH]c2n1 587040741 BEINYJOKVXEPDW-SECBINFHSA-N 290.392 2.160 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(C1=COCCO1)O2 587407489 IQNHAAZRKUTSNS-OAHLLOKOSA-N 275.304 2.189 0 1 CEAF Nc1cc2nc([C@@H]3C[C@H](O)c4ccccc43)[nH]c2cc1N 586903065 NGEAVMOTFWUHFQ-BMIGLBTASA-N 280.331 2.296 0 1 CEAF Oc1nccc(-n2nc3cc2Oc2ccc(F)cc2-3)n1 587875117 NNNMBOLQNQLYAW-UHFFFAOYSA-N 270.223 2.280 0 1 CEAF C[C@H]1CNC(=N)N1CCc1cccc(Br)c1 1772627308 FETKBPWFUQWBPU-VIFPVBQESA-N 282.185 2.220 0 1 CEAF COc1cc(Cn2ccnc2)c2ccc(=O)oc2c1 13586718 RTEPOVPUOGMDPA-UHFFFAOYSA-N 256.261 2.046 0 1 CEAF Nc1ncccc1NC(=S)NC1CCCCC1 13600611 LKJPHWVJMXFMAM-UHFFFAOYSA-N 250.371 2.283 0 1 CEAF CC(=O)c1cc(-c2ccc3c(c2)OCO3)c(=O)n2c1CCC2 203460989 HBQGZOPAQFCKHJ-UHFFFAOYSA-N 297.310 2.393 0 3 CEAF c1cnc(C2=NO[C@@H](c3cc4cncnc4s3)C2)cn1 1857607417 KQIAIEYPZGHLEX-LLVKDONJSA-N 283.316 2.347 0 1 CEAF C[C@H]1C[C@@H]2NCCC[C@@]23c2ccc(O)nc2C[C@H]3C1 2356482583 QXDJJHONOKHTAG-TWINXVHLSA-N 258.365 2.379 0 1 CEAF O=c1c2ccncc2nc(S)n1-c1ccccc1 73199740 XNJJWPPLZVQVBU-UHFFFAOYSA-N 255.302 2.069 0 1 CEAF Cn1nnc(-c2nc3ccnc(Cl)c3[nH]2)c1C(F)F 587128132 GSFAEHANGCUBBH-UHFFFAOYSA-N 284.657 2.344 0 1 CEAF COC(=O)c1ccc2nc(CCc3cccc(O)c3)[nH]c2n1 586896773 XUAOJKJXKAEXFQ-UHFFFAOYSA-N 297.314 2.235 0 1 CEAF COc1cc2c3c(c1)O[C@]1(CC[C@H](C(=O)O)C1)[C@@H](C2)C3=O 587452330 SKFLAZQXIWADGC-DCVWNHFUSA-N 288.299 2.066 0 1 CEAF O=C(Cn1cc2c(n1)CCCCC2)N1CCCCC1 5148631 XNYPKIYCKGWICS-UHFFFAOYSA-N 261.369 2.165 0 3 CEAF CCC[C@H](N)C(=O)N1c2ccccc2C[C@H]1c1nc(C)c[nH]1 13492375 CHXNETFURPMQRP-ZFWWWQNUSA-N 298.390 2.476 0 1 CEAF COc1cc(Br)c2c(c1C[C@H](C)N)CCO2 13860963 PKJQSBXFDIUPBW-ZETCQYMHSA-N 286.169 2.282 0 1 CEAF Cc1cc(OCC2COC2)cc(C(=O)Nc2ccccn2)n1 1857545473 BEKIIIMZHSFSIN-UHFFFAOYSA-N 299.330 2.063 0 1 CEAF Cc1ccccc1C[C@H]1CCc2nc(N)nc(N)c2C1 3814892 OLHNYACOMYRYQS-LLVKDONJSA-N 268.364 2.297 0 1 CEAF NC(=O)C[S@](=O)Cc1ccccc1-c1ccccc1 38264830 IFSZLKPREALFKD-IBGZPJMESA-N 273.357 2.088 0 1 CEAF Fc1cccc(CCN[C@@]23O[C@@H]4[C@H]5[C@H]6C[C@H]([C@@H]7[C@H]6[C@@H]4[C@@H]72)[C@H]53)c1 101309738 CWYDYWFZPBTTIM-BJNAVUIWSA-N 297.373 2.441 0 1 CEAF O=c1ccc2cc(OCCCN3CCCC3)c(O)cc2o1 103258759 NPCVXRIYHLDFTH-UHFFFAOYSA-N 289.331 2.363 0 1 CEAF Cc1ccc([C@H](C)[C@H](O)[C@H](C)[C@H](C)O)c(C=CCO)c1 2356477491 XUDPSDWBKFBGHF-XJIUQZFPSA-N 278.392 2.482 0 1 CEAF CC=CCCCCC(=O)[C@@H](C)C(=O)N1CCC[C@H]1O 2356689238 BSMAUSMODCGUTB-TZMCWYRMSA-N 267.369 2.269 0 1 CEAF O=S(=O)(NCc1ccccc1)[C@@H]1C[C@@H]2C=C[C@H]1C2 36388027 NOCWGSIZBZCLJQ-HZSPNIEDSA-N 263.362 2.071 0 1 CEAF Clc1ccc(Cn2cnc3c2ncn2cnnc32)cc1 299832084 KPSRHDMSKNOJPZ-UHFFFAOYSA-N 284.710 2.176 0 1 CEAF O=C(c1csnn1)n1nc2cc1Oc1ccc(F)cc1-2 587876326 NQWFZTIHEVNHTG-UHFFFAOYSA-N 288.263 2.335 0 1 CEAF CC[C@@H]1OCCC[C@@H]1c1nc2ccc(C(N)=O)cc2[nH]1 586913299 QBZAZVOBJIAVHD-GWCFXTLKSA-N 273.336 2.334 0 1 CEAF CC[C@@]1(C)C[C@@H]1c1nc2c(O)nc(S)nc2[nH]1 586886051 BFRVTYVGLDWOSR-GCXOYZPQSA-N 250.327 2.251 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](Cn1nc(C)cc1C)O2 587389359 ABMSXVKIJBHDLI-GFCCVEGCSA-N 285.347 2.425 0 1 CEAF N=C(N)c1ccc2nc(-c3cc(CO)ccc3F)[nH]c2c1 587141045 VLFGFIOCNNHARZ-UHFFFAOYSA-N 284.294 2.145 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@@H]1CCCCN1)O2 587400808 OWBVTXYUDGBROA-HOCLYGCPSA-N 274.364 2.443 0 1 CEAF COc1cncc2nc(-c3cc(C(F)(F)F)nn3C)[nH]c12 587119173 ZUHSZAWPHYLRIF-UHFFFAOYSA-N 297.240 2.386 0 1 CEAF Oc1ncnc2[nH]c(C3(c4cccc(Cl)n4)CC3)nc12 587083910 CBOAWQKQHJJHTL-UHFFFAOYSA-N 287.710 2.187 0 1 CEAF Cn1cnc([C@@H](O)C[C@H]2c3ccccc3-c3cncn32)c1 207677341 CMQVUMXNOXRMHF-HOCLYGCPSA-N 280.331 2.310 0 1 CEAF COc1cnc2nc(O)n([C@@H](C)c3ccccc3)c2n1 114951564 POBMWJBUNZNVBG-VIFPVBQESA-N 270.292 2.150 0 1 CEAF c1ccc(CCN[C@@H]2[C@H]3[C@H]4C[C@@H]5[C@@H]6C[C@H]([C@H]25)[C@@H]3[C@@H]46)nc1 169300515 DUZKXKAAUHDBQA-DXIDWGOUSA-N 266.388 2.360 0 1 CEAF COn1ccc2c(c1=O)[C@H]1[C@H](C[C@@H](C)C[C@H]1C)[C@H](C)O2 2356325245 NIMOIRGMTUCKDU-SVPLCASGSA-N 277.364 2.453 0 1 CEAF O=[n+]1c2c(n(O)c3cc(Br)ccc31)CCCC2 104309454 XVWLVOCQZYSBOB-UHFFFAOYSA-N 296.144 2.434 0 3 CEAF COC(=O)C1=C(c2ccc(Cl)cc2)[C@H]2CC[C@@H]1N2 28825721 OHPFLCHMYPRGPV-MNOVXSKESA-N 263.724 2.401 0 1 CEAF F[C@H]1CN(C2CCC2)C[C@H]1OCc1nc2cccnc2[nH]1 2356306464 MUSVYNZABMFTTQ-WCQYABFASA-N 290.342 2.049 0 1 CEAF COc1cc2[nH]c(=S)n(C)c(=O)c2cc1-c1cnco1 28332849 FSSKEPZFXMWHPD-UHFFFAOYSA-N 289.316 2.260 0 1 CEAF CC(C)[C@@H]1CC[C@@](C)(O)[C@@H]2CC[C@H](C(=O)CO)[C@@H]12 34584555 FBKFZIGTPRAJFI-PGKPSXLWSA-N 254.370 2.007 0 1 CEAF c1ccc(Cc2ccc(OC[C@H]3CNCCN3)cc2)cc1 49089882 NQEDMJQVVYPBBZ-QGZVFWFLSA-N 282.387 2.218 0 1 CEAF in-vivo c1ccc(-c2nn3c(-c4cnccn4)nnc3s2)cc1 44550239 HHUPYLMJHZKQNH-UHFFFAOYSA-N 280.316 2.310 0 1 CEAF Nc1cccc(C(=O)O)c1-c1nc2ccc(O)cc2[nH]1 587251106 ZBGYMLXEBHYPAR-UHFFFAOYSA-N 269.260 2.216 0 1 CEAF CCOc1n[nH]c(-c2nc3ccc(OC)nc3[nH]2)c1Cl 587065743 YDJPAFZBXXUUHV-UHFFFAOYSA-N 293.714 2.409 0 1 CEAF CCc1ccccc1NC(=O)c1nc2c(=N)[nH]ccc2[nH]1 587240748 JWVLQUZLOXMIHM-UHFFFAOYSA-N 281.319 2.185 0 1 CEAF Oc1nc(O)c2ccc(-c3ncc(Cl)s3)nc2n1 587564488 TZAKTQHOCTZSSC-UHFFFAOYSA-N 280.696 2.213 0 1 CEAF CCCc1c(O)ccc2c1O[C@H](COC1COC1)CC2=O 587485591 IWYIFVRWWWBGKU-JTQLQIEISA-N 292.331 2.094 0 1 CEAF Cn1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)nn1 587517705 SJEYHYHTTPDFTR-OAHLLOKOSA-N 283.331 2.400 0 1 CEAF COc1ccc(C2=NNC(=O)[C@@H]3CCCC[C@H]23)cc1OC 13474073 QKTDYBBFKUXEOZ-NWDGAFQWSA-N 288.347 2.344 0 1 CEAF Cc1cccc2nc(N3CCNCC3)c3cccn3c12 13801463 JLZQRIMIKJGBDI-UHFFFAOYSA-N 266.348 2.206 0 1 CEAF Cn1ccc(NC(=O)c2cc(Oc3cccnc3)ccn2)n1 167432954 MNHWITHSQNVYKJ-UHFFFAOYSA-N 295.302 2.255 0 1 CEAF O=C(CF)Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2 1857602619 ULTLUQYXNLBKKY-SDQBBNPISA-N 285.278 2.415 0 1 CEAF Cc1cc(CCc2cc(=O)c(=O)[nH][nH]2)ccc1C(F)(F)F 205736136 YGZOVSTVOIYPPU-UHFFFAOYSA-N 298.264 2.176 0 1 CEAF CC(=O)O[C@H]1Sc2ccccc2C(=O)N2CCC[C@H]12 1862207 LJQNRBKGTYXPRF-RISCZKNCSA-N 277.345 2.286 0 1 CEAF COc1cccc(CCN(C)CCN2CCCC2)c1 22938410 ONEYKUNAKJBSAS-UHFFFAOYSA-N 262.397 2.265 0 1 CEAF C[C@@H]1CCCC=CCC[C@H](O)CC[C@H](O)C=CC(=O)O1 2356701087 UAWWEDXWNRUZCZ-ILXRZTDVSA-N 282.380 2.497 0 1 CEAF COC(=O)NC1=NC[C@H](c2ccc(C(C)C)cc2)CN1 27757987 FTXBJPRATVROPH-UHFFFAOYSA-N 275.352 2.209 0 1 CEAF CCCCOc1ccc([C@@H]2CNC(=O)C2)cc1OC 29234836 BTBZIFHFPOTMKR-LBPRGKRZSA-N 263.337 2.478 0 1 CEAF CO[C@H]1CCCC[C@@H]1N(C)c1ncnc2[nH]ccc12 66258540 OTBQMHJKIYHVOA-RYUDHWBXSA-N 260.341 2.352 0 1 CEAF COc1ccc2c(=O)c3ccoc3n(C)c2c1OC 517934 LPUGGFROWXFRHP-UHFFFAOYSA-N 259.261 2.302 0 1 CEAF biogenic CN1C(=N)N[C@@](c2ccccc2)(C2CCCCC2)C1=O 34948788 FEZQZQTWDYTJPE-INIZCTEOSA-N 271.364 2.459 0 1 CEAF COc1cccc(-c2noc3c2CN([C@@H](C)CO)CC3)c1 39500491 XYSMZJJVBBONTF-NSHDSACASA-N 288.347 2.089 0 1 CEAF O[C@]1(Cc2cccs2)c2ccccc2C2=NCCN21 72126228 QGAHCXNDVOBAFU-OAHLLOKOSA-N 270.357 2.212 0 1 CEAF Cc1cc(C)c2c(=O)[nH]c(-c3ccccc3O)nc2n1 40404378 UTGPQTFMIGHLSX-UHFFFAOYSA-N 267.288 2.308 0 1 CEAF CNC(=O)c1nc(-c2cccc(C(F)(F)F)c2)cnc1N 95571835 YYEBYKCTUDXNMM-UHFFFAOYSA-N 296.252 2.104 0 1 CEAF O=C1CC[C@H]2[C@@H](CCN2c2ncccn2)N1c1ccccc1 299842494 HDZKCJZMHGOGOH-LSDHHAIUSA-N 294.358 2.251 0 1 CEAF N=c1[nH]cc2nc(-c3ccc4ccccc4c3N)nc-2[nH]1 587253383 KCBSSQAGUKTBII-UHFFFAOYSA-N 276.303 2.119 0 1 CEAF CCc1ccccc1NC(=O)c1nc2cnncc2[nH]1 587241174 PSFIDFBAHCQYCR-UHFFFAOYSA-N 267.292 2.168 0 1 CEAF COc1cncc2nc(-c3cnc([C@@H](C)O)s3)[nH]c12 587021755 KSUVPGHLERWJFC-ZCFIWIBFSA-N 276.321 2.143 0 1 CEAF O=C(CCc1ccccc1)c1nc2cnncc2[nH]1 587954446 VLCOEKCWBKZPDI-UHFFFAOYSA-N 252.277 2.168 0 1 CEAF C[C@H](CCc1nc2cc3nc(O)[nH]c3cc2[nH]1)CC(=O)O 587963121 NUJYDZYNSGGUBX-SSDOTTSWSA-N 288.307 2.188 0 1 CEAF COC(=O)c1ccc2nc(C[S@](=O)CC3CC3)[nH]c2c1 586959716 POBZIINCSZTVKF-HXUWFJFHSA-N 292.360 2.008 0 1 CEAF Cc1c(-c2nc3cnncc3[nH]2)oc2c1[C@H](O)CCC2 586904719 YRNMKEUFGKDKDB-SNVBAGLBSA-N 270.292 2.291 0 1 CEAF O=C(O)C/C=C1\NC(=O)c2c(sc3c2CCCC3)N1 958059167 XDNWUZKLLLUERW-WEVVVXLNSA-N 278.333 2.098 0 1 CEAF COCCn1cccc1[C@H]1NCCc2ccc(O)cc21 963352959 NUUYRJOHWSERDC-INIZCTEOSA-N 272.348 2.075 0 1 CEAF c1ccc(CN[C@]23O[C@@H]4[C@@H]5[C@@H]6[C@H]([C@@H]7C[C@@H]6[C@@H]4[C@@H]72)[C@@H]53)cc1 169362718 AVESFRBKERIICX-FGTXXCOKSA-N 265.356 2.259 0 1 CEAF O=S(=O)(c1ccc(O)nn1)c1cccc2ccccc12 12343961 HJXKXDILPXEWJY-UHFFFAOYSA-N 286.312 2.168 0 1 CEAF in-vivo COc1cc(CO)c2c(O)c3c(cc2c1)[C@H](O)CCC3=O 2356322923 DKPGANMRWDTVJP-GFCCVEGCSA-N 288.299 2.056 0 1 CEAF COc1cc2c(c(O)c1[C@@H](C)OC)C(=O)CC[C@H]2O 2356439503 STVPMBZGTZFWKF-VXNVDRBHSA-N 266.293 2.118 0 1 CEAF Cc1snc(NS(=O)(=O)c2ccc(N)cc2)c1C 29489640 JNFNMQCQKKMQFB-UHFFFAOYSA-N 283.378 2.143 0 1 CEAF CCn1c(C)cs/c1=N/C(=O)c1ccccc1O 102929374 MIJZDGIXNWSXRQ-BUHFOSPRSA-N 262.334 2.325 0 1 CEAF Cc1nc(C)c2nc(-c3ccc(F)cc3)nnc2c1N 26498119 JAOCVEUXLCGBQW-UHFFFAOYSA-N 269.283 2.425 0 1 CEAF CC(C)[C@@H]1C[C@@H](O)c2coc3c2[C@@]1(O)C[C@@H](C)C3=O 2356587454 LNTIGFGUYZCRBJ-AFCLKFOHSA-N 264.321 2.399 0 1 CEAF C[C@@H]1CC[C@@]2(C)O[C@@]1(C)[C@H](O)[C@@H]1[C@@H]2CC[C@]1(C)O 2356687417 PIYWHRNORFKMHX-CAJFQKGDSA-N 254.370 2.102 0 1 CEAF CCCN1CCC(Cc2noc(-c3[nH]cnc3C)n2)CC1 67846743 JFQGLJQKPZTMKV-UHFFFAOYSA-N 289.383 2.433 0 1 CEAF CC(C=CC1CC1)=C[C@@H]1[C@H](O)[C@](C)(O)[C@@H]2C(O)=CC=CN21 2356856108 RXDFLXTXPIDPTH-BSWAZPDLSA-N 289.375 2.033 0 1 CEAF Nc1nc(Cl)c2ncn([C@@H]3C[C@H]4CC[C@@H]3C4)c2n1 72107371 CGIUANFKJQRKIM-XLPZGREQSA-N 263.732 2.423 0 1 CEAF c1ccc(Cc2ccc(OC[C@@H]3CNCCN3)cc2)cc1 49089881 NQEDMJQVVYPBBZ-KRWDZBQOSA-N 282.387 2.218 0 1 CEAF in-vivo Clc1cncc(N2[C@H]3CCC[C@H]2CNCC3)c1 253639688 MUXDPEMXCVEXOC-RYUDHWBXSA-N 251.761 2.456 0 1 CEAF C=CS(=O)(=O)NCCc1ccc(OC(F)(F)F)cc1 618011797 MHWXNKKXFHIZHG-UHFFFAOYSA-N 295.282 2.191 0 1 CEAF Fc1cccc(CN[C@]23O[C@H]4[C@@H]5[C@H]6C[C@H]([C@@H]52)[C@@H]2[C@@H]6[C@@H]4[C@@H]23)c1 261079179 BKYSPAJPVPEZOE-WHWCGYEVSA-N 283.346 2.398 0 1 CEAF O=C(O)c1cn(Cc2cccc3ccccc23)cc(O)c1=O 653882862 MKSYNRRAGHACRM-UHFFFAOYSA-N 295.294 2.454 0 1 CEAF COc1ccc2c(=O)cc(Cn3ccnc3)oc2c1 653704566 AFYIVBZLHCYIPP-UHFFFAOYSA-N 256.261 2.046 0 1 CEAF C[C@H]1C(=O)CC[C@H]1Cc1nc2ccc(CO)cc2[nH]1 587961372 FQNLYEAPCFHZPE-KOLCDFICSA-N 258.321 2.213 0 1 CEAF CC(C)(CO)[C@@H](O)c1nc2c(Cl)cnc(Cl)c2[nH]1 586901103 OXENCDVWAQPIDH-QMMMGPOBSA-N 290.150 2.317 0 1 CEAF Cc1ccc(OCc2nc3cc[nH]c(=N)c3[nH]2)cc1 587565323 ASKHHNKVAVZQIM-UHFFFAOYSA-N 254.293 2.258 0 1 CEAF COC(=O)c1cc2nc(-c3ncccc3Cl)[nH]c2cn1 587065764 XEVUXTJICDOBGC-UHFFFAOYSA-N 288.694 2.460 0 1 CEAF Cc1ccc2nc(-c3cnc([C@H](C)O)s3)[nH]c2n1 587022740 WMIAXXBAECZNMB-ZETCQYMHSA-N 260.322 2.443 0 1 CEAF COC(=O)[C@@]1(C(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444037 REDQOKXPSRZARK-BZNIZROVSA-N 290.315 2.010 0 1 CEAF COc1ccccc1[C@H](NC(=O)OC(C)(C)C)[C@H](N)N=O 957671155 BQTZQHPZJGIVPZ-NWDGAFQWSA-N 295.339 2.312 0 1 CEAF C[C@@H](CO)Nc1ccnc(Nc2cccc(F)c2)n1 1772611790 ZIZZNDZMZUVMMK-VIFPVBQESA-N 262.288 2.152 0 1 CEAF Nc1nc(N)c2c(Cc3ccccc3)cccc2n1 5974620 CDGWFSIFFBPFLL-UHFFFAOYSA-N 250.305 2.385 0 1 CEAF CCCN(CCC)[C@H]1Cc2cccc3c2N(CC(=O)N3)C1 13452271 LFWCFBPVPREGJJ-AWEZNQCLSA-N 287.407 2.492 0 1 CEAF Cc1ccc(N2C[C@@]3(CN4CCC3CC4)OC2=O)s1 13642529 ONEVIAVLSXKRGP-CQSZACIVSA-N 278.377 2.478 0 1 CEAF C[C@@H](C[C@H]1NC(=O)C(C)(C)C1=O)C(Cl)(Cl)Cl 15148656 FGAIQUBOQVNVPA-NTSWFWBYSA-N 286.586 2.477 0 1 CEAF O=C(Nc1cc(NC[C@@H]2CCCO2)ncn1)c1ccccc1 169340140 LPXGETIJJUBSHC-ZDUSSCGKSA-N 298.346 2.320 0 3 CEAF N=C(N)c1ccc2[nH]c(-c3ccccc3O)nc2c1 6040624 URJKRCBBKTXOHS-UHFFFAOYSA-N 252.277 2.220 0 1 CEAF in-vivo Cc1ccc(Cl)cc1N1C(=O)CON(C)C1=S 9237 ZBLIAPIRTFIGKY-UHFFFAOYSA-N 270.741 2.143 0 1 CEAF CC(=O)OCCCCN1C(=O)CSc2ccccc21 1654429 JGOSFPXJWMUXRC-UHFFFAOYSA-N 279.361 2.469 0 1 CEAF CCCC[C@]1(N)c2ccccc2-c2[nH]c(=O)c3nccn3c21 3823181 VHZMVYYMISOJBA-KRWDZBQOSA-N 294.358 2.396 0 1 CEAF COC(=O)C12C[C@H]3C[C@H](C1)CC(n1cnc(Cl)n1)(C3)C2 101470304 JQVJDOUPAIXSQL-UZXYAUHMSA-N 295.770 2.400 0 1 CEAF O=[S@](/C=C/c1ccc2c(c1)no[n+]2[O-])c1ccccc1 28867957 WZQSLJRGXSOPKC-IBDYFIJFSA-N 286.312 2.240 0 1 CEAF CC(=O)Nc1[nH]nc(N)c1Cc1ccc(Cl)cc1 29329448 JQZRFRSUHOXLMR-UHFFFAOYSA-N 264.716 2.195 0 1 CEAF Cc1ccc(C/N=c2\c(O)c(O)\c2=N/C(C)(C)C)c(C)c1 28228076 DKQUQKNEJXKOHT-SXQSXHJWSA-N 286.375 2.390 0 1 CEAF CC(C)(O)[C@@H]1C[C@@H]2[C@H](CCC[C@]2(C)O)[C@@](C)(O)C1 2356562405 WCKQGQXEKVJEPA-MIBAYGRRSA-N 256.386 2.086 0 1 CEAF C[C@@H](O)[C@H](O)c1ncc(-c2ccc(O)c(Cl)c2)o1 2356790856 GCJTYSWTARIPIP-KBUNVGBDSA-N 269.684 2.115 0 1 CEAF c1cncc(Nc2cc(NCC3CCNCC3)ncn2)c1 73199037 RWQUDTGRBAGNSG-UHFFFAOYSA-N 284.367 2.027 0 1 CEAF Cc1c2c(ccc3c(N4CCCC4)ncnc32)nn1C 1911571237 AHXBDESFKJZIET-UHFFFAOYSA-N 267.336 2.425 0 1 CEAF NC(=O)c1ccc(-c2cc(-c3ccccn3)cnc2N)cc1 45337424 QIVIXKCVBGJQRK-UHFFFAOYSA-N 290.326 2.492 0 1 CEAF C[S@](=O)C[C@@H](O)c1cc2cc3c(cc2s1)OCO3 198409523 FWPLFTRUTJODKP-CVJBHZAOSA-N 284.358 2.042 0 1 CEAF Cc1ccc([C@@H]2Cc3nc4nc(O)nc(O)c4cc32)cc1 587561977 NATGAPMBZROMFZ-JTQLQIEISA-N 279.299 2.432 0 1 CEAF COc1cc2c3c(c1)O[C@]1(CCC[C@H](N)C1)[C@@H](C2)C3=O 587434487 WFLCANWXCYWMCF-PKWAYOAASA-N 273.332 2.083 0 1 CEAF CC[C@]1(CC(=O)O)CC(=O)c2cc(C)cc(N)c2O1 587402989 BRGCQIGYGFAPAV-CQSZACIVSA-N 263.293 2.166 0 1 CEAF CC1(C)COc2c(-c3nc4cnnc(O)c4[nH]3)cccc21 586910962 DQAFTPSQGDPBIW-UHFFFAOYSA-N 282.303 2.396 0 1 CEAF CC[C@H](O)c1nc2ccnc(Br)c2[nH]1 586901778 ZUBFVOGUOKKWMZ-LURJTMIESA-N 256.103 2.164 0 1 CEAF Nc1ccnc2nc(-c3ccc(CN=O)cc3)[nH]c12 587190738 QFUNACBQOGCNIH-UHFFFAOYSA-N 253.265 2.474 0 1 CEAF NC[C@]1(c2cccnc2)c2ccc(F)cc2C[C@@H]2CCCN21 963113718 ZOFLMADKOBFIJA-WMZOPIPTSA-N 297.377 2.444 0 1 CEAF CCCCC[C@]1(C)SC(NC(C)=O)=NN1C(C)=O 1857774495 YTQVVJFPCQVSEC-LBPRGKRZSA-N 271.386 2.285 0 1 CEAF O=C(O)C[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O 1772585987 BFKIYQUSVKQSKK-CQSZACIVSA-N 294.310 2.319 0 1 CEAF COCc1ccncc1-c1cnc2c(c1)CCCN2C(N)=O 1772611246 LMHKVTQSZPRISW-UHFFFAOYSA-N 298.346 2.121 0 1 CEAF CC(=O)c1nc(C(N)=O)cc2c1[nH]c1ccccc12 13305176 KIWBXNFOSSEZSM-UHFFFAOYSA-N 253.261 2.018 0 1 CEAF CN1CN[C@@H]2CC[C@@]3(C)C[C@@]2(Cc2ccc(O)cc23)C1 169315034 AFTHUEYDCBUGFM-IKGGRYGDSA-N 272.392 2.237 0 1 CEAF O=C(O)C(/C=C/c1cc(O)c2ccccc2c1O)C(=O)O 169721007 JPZQZKAHBHTCOK-AATRIKPKSA-N 288.255 2.050 0 1 CEAF c1coc(-c2n[nH]c3ccc(-c4nn[nH]n4)cc23)c1 164820257 IOWFMMGSUZKPFB-UHFFFAOYSA-N 252.237 2.003 0 1 CEAF N#CN1CC[C@@H](CC(=O)Nc2cc(-c3ccccc3)no2)C1 1857565680 MWXORCURPAWGGU-LBPRGKRZSA-N 296.330 2.473 0 1 CEAF CC(C)Cc1ccc([C@H](C)C2(O)CS(=O)(=O)C2)cc1 1857753871 WHTJUEJBCMZSFC-LBPRGKRZSA-N 282.405 2.148 0 1 CEAF Cc1ccc(CC(=O)O)c(N)c1C(=O)c1ccccc1 28770737 KFFBDZFSYMFHAF-UHFFFAOYSA-N 269.300 2.435 0 1 CEAF Cc1nn(C)c2c1N=C(Cc1ccccc1)N1C[C@@H](C)N=C21 100926494 IRCODRXYCBKNLL-LLVKDONJSA-N 293.374 2.466 0 1 CEAF Cc1nccn1CCc1nnc(S)n1Cc1ccccc1 8656767 XZBBRAHOGMQXAS-UHFFFAOYSA-N 299.403 2.363 0 3 CEAF C/C=C(\NC(=O)[C@@H]1[C@@H](C(C)(C)C)C1(C)C)C(=O)O 26026021 LYBRMCPKMYMELM-OWSSEVEYSA-N 253.342 2.409 0 1 CEAF Cc1ccc([C@H]2C[C@H]3CC[C@@H]([C@@H]2C(N)=O)N3C)cc1 36271091 JUCKUCRGESCGCX-APIJFGDWSA-N 258.365 2.047 0 1 CEAF O=C(O)CCn1nnc(-c2ccc(Cl)c(Cl)c2)n1 76501055 FYTWOPWWZQRBEH-UHFFFAOYSA-N 287.106 2.122 0 1 CEAF CC(C)[C@@H]1Cc2[nH]c(-c3ccncc3)cc2C(=O)N1 40828637 BSRFSLBWQIAKHD-LBPRGKRZSA-N 255.321 2.387 0 1 CEAF O=C(NCCO)c1coc(-c2ccc3ccccc3c2)n1 82084827 MFTNQXPHHPAASG-UHFFFAOYSA-N 282.299 2.217 0 1 CEAF CC(=O)O[C@H]1C=CC(=O)O[C@H]1/C=C/c1ccccc1 199146051 PKVIZAJGBQSDSX-SWICKSTGSA-N 258.273 2.113 0 1 CEAF O=C(O)CC1c2cccc(O)c2C(=O)c2c(O)cccc21 473153707 CNHMOCZGGOLHRH-UHFFFAOYSA-N 284.267 2.249 0 1 CEAF CCOP(=O)(CCC(=O)Nc1ccon1)OCC 96907994 PBHCASCJYSZJOT-UHFFFAOYSA-N 276.229 2.269 0 1 CEAF O=C(O)[C@@H]1NC[C@H]2CCc3nc4cccc5c4c(c3[C@@H]21)CC5 587212576 SYGHIYBAPVPUCA-IGGJQXEISA-N 294.354 2.036 0 1 CEAF COc1cc2c3c(c1)O[C@@]1(C(=O)CC[C@H]1C)[C@@H](C2)C3=O 587446909 HVZSJFHEHQVBCB-OEODGHQXSA-N 272.300 2.180 0 1 CEAF CC(=O)Nc1cccc(Cc2nc3c(N)ccnc3[nH]2)c1 587242477 MIRWMFFQLXEBGR-UHFFFAOYSA-N 281.319 2.089 0 1 CEAF O=C(O)c1ccc2nc([C@H]3CC[C@@H](O)CC3)[nH]c2c1 586899414 ONMLNHHHGMRING-WAAGHKOSSA-N 260.293 2.280 0 1 CEAF Cc1ccc2nc(-c3cc(N)c(N)cc3F)[nH]c2n1 587136037 ANBQTMMXCDTTSD-UHFFFAOYSA-N 257.272 2.237 0 1 CEAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCNC2)N1 587795906 PDVRQZLHXRSFEC-AMIZOPFISA-N 299.187 2.311 0 1 CEAF COCC(=O)Cc1nc2ccc(SC)cc2[nH]1 587562778 FUMSEBKHPYHVHG-UHFFFAOYSA-N 250.323 2.043 0 1 CEAF C[C@]1(c2nc3cncnc3[nH]2)Cc2ccc(F)cc2C(=O)O1 587174445 PMOBMNXJHBAIPW-OAHLLOKOSA-N 298.277 2.120 0 1 CEAF COc1cc(/C(C)=C\C(C)=C\C(=O)O)oc(=O)c1C 169445608 PKDNRNGILXMLIA-JXCGNHFNSA-N 264.277 2.391 0 1 CEAF Cn1cnc2c3cccnc3n(-c3ccccc3)c(=O)c21 13731344 QTLGGVWDGXZCST-UHFFFAOYSA-N 276.299 2.272 0 1 CEAF CC(C)(C)/N=c1\c(O)c(O)\c1=N/c1cccc2cnccc12 13806347 AFZYJMMOJIGHRT-AXPXABNXSA-N 295.342 2.453 0 1 CEAF CCCCCC[C@H]([C@H](C)O)n1cnc(C(=N)N)c1 13821040 VLXLFVOVFKTXCS-CMPLNLGQSA-N 252.362 2.059 0 1 CEAF CC(C)CC(=O)C[C@]1(C)CC[C@H](C2=CCOC2=O)O1 14556676 WZUJTFLPWFXBST-HIFRSBDPSA-N 266.337 2.413 0 1 CEAF endogenous,in-man Cc1cc(C(F)(F)F)c2ccc(=O)n(CCN(C)C)c2n1 169335967 LCMUPXZPWZOBPE-UHFFFAOYSA-N 299.296 2.285 0 1 CEAF COc1ccc2ccc3c(c2c1)C[C@@H](NC(C)=O)CO3 17521 NKGCVBIDCXBBQV-GFCCVEGCSA-N 271.316 2.288 0 1 CEAF CC=C(C)C(=O)O[C@H]1Oc2cc(C)ccc2[C@]1(C)O 2356406209 QBRJXXZJFOHOGJ-CABCVRRESA-N 262.305 2.430 0 1 CEAF COC(=O)C1=CON2C3C[C@@H]4CC(C[C@H](C3)C4)[C@@]12C 6003902 SMZJZPDJPHIEPK-HNYPKOJISA-N 263.337 2.258 0 1 CEAF COc1ncnc2c1ncn2C[C@@H]1C[C@H](O)c2ccccc21 28635618 NDVWWNYOVQRGIG-GWCFXTLKSA-N 296.330 2.056 0 1 CEAF CN(C)CC[C@H]1CN(C)C(=S)c2cccnc2S1 26267847 KCJQAOOQDMRAGP-JTQLQIEISA-N 281.450 2.115 0 1 CEAF O=C(c1cccc(F)c1)c1ccc2n1CC[C@@H]2C(=O)O 25997297 INZCSKRCSSNABF-NSHDSACASA-N 273.263 2.430 0 1 CEAF Cc1ccc(-c2nc(N)[nH]c(=O)c2Br)cc1 29489321 SPAYAPKIOIPZPC-UHFFFAOYSA-N 280.125 2.090 0 1 CEAF CN1CCN(c2ccnc(NC3CCCC3)c2)CC1 114702466 XBACZLKOADGICX-UHFFFAOYSA-N 260.385 2.188 0 1 CEAF CCOC(=O)C=Cc1ccc(C=CC(=O)OCC)c(N)c1 2356619718 RCQZGZUDFDBWRX-UHFFFAOYSA-N 289.331 2.421 0 1 CEAF COc1c(O)cc2cc3c(c(O)c2c1C)C(=O)C[C@@H](O)C3 2356635733 IXAFUTXICOKIKF-JTQLQIEISA-N 288.299 2.058 0 1 CEAF CC(=O)O[C@@H]1C[C@H](O)C2=CCC[C@H](C)[C@@]2(C)[C@@H]1C(C)=O 2356811326 BNAOAWWKIDQKAF-IPHYIZQQSA-N 280.364 2.251 0 1 CEAF OCC1CCN(c2ncnc3[nH]c4ccc(O)cc4c23)CC1 221376701 XLKJEDKJFQQQMK-UHFFFAOYSA-N 298.346 2.025 0 1 CEAF C[C@@H]1CN(c2ccccn2)CCN1C(=O)C(C)(C)C 96272430 MEMRGDFJDSMERQ-GFCCVEGCSA-N 261.369 2.165 0 1 CEAF CCO/C(O)=C1/C(C)=NC(=S)N[C@@H]1c1cccnc1 617970077 JZURSCSCNWYVMG-JPQYHBGPSA-N 277.349 2.278 0 1 CEAF O=C1C[C@H](c2noc3ccccc23)C(=O)N1c1ccccn1 299824148 BDCGSWDTVNVKEQ-LLVKDONJSA-N 293.282 2.270 0 1 CEAF N[C@H](c1ccsc1)c1nc2cccc(C(=O)O)c2[nH]1 587025820 RQUUSZMYHHTVIO-SNVBAGLBSA-N 273.317 2.371 0 1 CEAF Cc1ccccc1[C@H]1Cc2nc3nc(O)nc(O)c3cc21 587562241 SXUZNGOPHPFJBK-SNVBAGLBSA-N 279.299 2.432 0 1 CEAF COc1cc2c3c(c1)O[C@@]1(CCN4CCCC[C@@H]41)[C@@H](C2)C3=O 587438927 RTIJJAWYVHGFRW-JOQOYGCGSA-N 299.370 2.440 0 1 CEAF CN[C@@H](c1cccnc1)c1nc2ccc(C(=O)OC)cc2[nH]1 587223427 AWJJGKPWELVWRL-AWEZNQCLSA-N 296.330 2.053 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](CCn1cccn1)O2 587389813 DAMLYAWXOGFZAH-LLVKDONJSA-N 271.320 2.198 0 1 CEAF CCc1cc2c(O)nc(O)nc2nc1-c1ncccc1C 587558822 UCLFSECFKWPNHH-UHFFFAOYSA-N 282.303 2.369 0 1 CEAF COc1c(F)ccc(-c2nc3c(Cl)ncnc3[nH]2)c1N 587132892 KITWRTJGNDVMLD-UHFFFAOYSA-N 293.689 2.403 0 1 CEAF COc1ccc2nc(C[C@H]3CCC(=O)[C@H]3C)[nH]c2n1 587960824 CBDXBHMOEXEMCE-DTWKUNHWSA-N 259.309 2.124 0 1 CEAF O=c1c2cc(Cl)ccc2cnn1-c1ncncc1Cl 587651798 OOVAMDRIHNNXDI-UHFFFAOYSA-N 293.113 2.483 0 1 CEAF COc1cc2c3c(c1)O[C@@H](c1ncc(C)[nH]1)[C@@H](C2)C3=O 587436798 BATNPUNDWFXNNN-IINYFYTJSA-N 270.288 2.215 0 1 CEAF CNc1nc2c(Cl)c(Cl)ccc2n1COCCO 5852657 QAFDYUFRPSQBOF-UHFFFAOYSA-N 290.150 2.351 0 1 CEAF CC1=C[C@@H](O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C/C(=O)O 13303515 MWGXQVSTMXPXIW-QYPPIRRGSA-N 266.337 2.042 0 1 CEAF endogenous,in-man COn1c2c(c3ccccc31)CN=C([S@](C)=O)S2 13414516 IVCVQRJWYKCARE-GOSISDBHSA-N 280.374 2.040 0 1 CEAF endogenous,in-man CCCCCN1C(=O)[C@@H]2C[C@]2(c2ccc(N)cc2)C1=O 13821330 FTLSXSJMDCNPAK-XJKSGUPXSA-N 272.348 2.086 0 1 CEAF Cc1c(CO)c(CO)c2n1[C@@H](c1ccc(O)cc1)SC2 169347622 SOMPQJSPWKIIRN-OAHLLOKOSA-N 291.372 2.280 0 1 CEAF C[C@@]1(F)CCC[C@@H]1Nc1c(C(N)=O)cnn2cccc12 203810725 UPBRYBJZTWHUQK-SMDDNHRTSA-N 276.315 2.126 0 1 CEAF CC1=C(C(=O)O)[C@@]2(C)CCC[C@](C)(C(=O)O)[C@@H]2C[C@@H]1O 205251410 CEIDCYCXCMFPMO-OWLDWWDNSA-N 282.336 2.049 0 1 CEAF Fc1cnc(Nc2cn[nH]c2)[nH]c1=Nc1ccccc1 1857595462 NPVSLDZCIVMDEU-UHFFFAOYSA-N 270.271 2.248 0 1 CEAF COc1cc(C=CCOC(C)=O)ccc1OC(C)=O 2356388565 KCODNVFFXXYJPA-UHFFFAOYSA-N 264.277 2.197 0 1 CEAF Cc1n[nH]c2nnc3nc(-c4ccccc4)[nH]c3c12 103213504 UIRUGGOUWXELRL-UHFFFAOYSA-N 250.265 2.205 0 1 CEAF Cc1ccc2c(c1NS(C)(=O)=O)CC[C@H]2c1ncc[nH]1 29046261 JYPNWJCGFRQDFP-GFCCVEGCSA-N 291.376 2.168 0 1 CEAF C[C@H]1CC[C@@H](O)C=CC(=O)O[C@H](C)CCCC=CC(=O)O1 2356308247 FXZWKEGAYIOOIP-HZSPNIEDSA-N 296.363 2.287 0 1 CEAF CN(C)[C@@H]1CCc2[nH]c3ccc(C(=O)O)cc3c2C1 39214033 XVHOAPGQWJBIDL-SNVBAGLBSA-N 258.321 2.285 0 1 CEAF Cc1cccc(C)c1NC(=S)NC(=O)c1cnn(C)c1 72106788 QSSXJJZEBCXAPY-UHFFFAOYSA-N 288.376 2.164 0 1 CEAF CCOC(=O)C1=CC[C@H]2C(=O)c3ccccc3O[C@H]12 84668384 HPICSHHNSXAJNI-HZMBPMFUSA-N 258.273 2.140 0 1 CEAF O=C(NCCc1ccccc1)n1c(=O)oc2ccccc21 145200116 XRODUAPZODEFNG-UHFFFAOYSA-N 282.299 2.395 0 1 CEAF CC1(C)OC(C)(C)c2c1nc(-c1ccccc1)[nH][n+]2=O 377593331 GFCCYQFUOFDYEC-UHFFFAOYSA-N 272.328 2.492 0 1 CEAF O=C(O)/C=C/C=C/c1nc2cc3[nH]ncc3cc2[nH]1 587966155 AEBKELOBLATGCW-ZPUQHVIOSA-N 254.249 2.093 0 1 CEAF COc1ccccc1[C@@]1(C)C[C@H]1c1nc2c[nH]c(=N)[nH]c-2n1 587928934 DZMNATYALWQJHM-MGPLVRAMSA-N 295.346 2.171 0 1 CEAF CCCc1sc(=N)[nH]c1-c1nc2nc(Cl)c[nH]c-2n1 587012585 CNOKVECVDZXJMM-UHFFFAOYSA-N 294.771 2.446 0 1 CEAF COc1cc2c3c(c1)O[C@@H](c1ncc(F)cn1)[C@@H](C2)C3=O 587426544 DBNMYVQAINEYGD-IINYFYTJSA-N 286.262 2.113 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(c1ccnc(C)n1)[C@@H](C2)C3=O 587435833 JEJTVWFAKYCYIE-YVEFUNNKSA-N 296.326 2.456 0 1 CEAF OCc1ccc(-c2nc3cc4[nH]c(O)nc4cc3[nH]2)cc1 586895228 APQXSPSAQYMOQH-UHFFFAOYSA-N 280.287 2.304 0 1 CEAF C[C@H](C(=O)O)c1ccc2cc(OS(C)(=O)=O)ccc2c1 1857590878 WRHWBGBTRATLMO-VIFPVBQESA-N 294.328 2.366 0 1 CEAF CC[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Cc1ccccc1 2356412671 XNBWKBWFYQPMIN-IXDOHACOSA-N 286.419 2.466 0 1 CEAF C[C@@H]1C[C@H]2CC(=O)[C@@H]3CCC(=O)N4CCC[C@H]2[C@@]34C1 2356418620 PQQYUJVCTIAAEB-CRQFQMBKSA-N 261.365 2.393 0 1 CEAF O=C(O)[C@@H](O)[C@H](Oc1ccccc1)c1ccccc1 2356284064 MDFQOWQXRDSFBR-UONOGXRCSA-N 258.273 2.252 0 1 CEAF C[C@@H](c1ccc(C(F)(F)F)nc1)[S@@](C)(=O)=N[N+](=O)[O-] 103191163 TZUAPQRKXXEVQO-INMOSUBGSA-N 297.258 2.451 0 1 CEAF CC(=O)Nc1nc2ccccc2n2nc(-c3ccco3)nc12 29123975 UZVPZEVIUXWHEK-UHFFFAOYSA-N 293.286 2.496 0 1 CEAF CCN1C(=O)CC[C@]1(O)c1cccc(C(F)(F)F)c1 26838103 ZZYOSARVKQOTEO-LBPRGKRZSA-N 273.254 2.493 0 1 CEAF O=C(Nc1cccc(-c2ccccc2)c1)OC[C@H](O)CO 70463148 IRNRIJXCXKUAKF-OAHLLOKOSA-N 287.315 2.255 0 1 CEAF S=C1NN=C2C(=C3CCC[C@H]4[C@@H]5CCCC[C@H]5N2[C@@H]34)N1 195494538 TVWKFGRMFRJQKS-FIQUKUQUSA-N 288.420 2.088 0 1 CEAF C/C=C(/C)C(=O)OCCC(=O)c1ccc(O)c(OC)c1 238784458 HZPVRWAMKVRNCF-WMZJFQQLSA-N 278.304 2.483 0 1 CEAF biogenic COC(=O)[C@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccccn1 253637248 SKLGDOLOUGYSCJ-YBQMSYJDSA-N 284.359 2.121 0 1 CEAF O=C1NN(c2cccc3cccnc23)C(=O)[C@@H]2CCCC[C@@H]12 618011851 BTBNNWCNWFLHGY-CHWSQXEVSA-N 295.342 2.419 0 1 CEAF Cn1ncnc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587516512 CXLFAGZPZFEVKH-AWEZNQCLSA-N 283.331 2.400 0 1 CEAF Oc1cccc([C@H](O)c2nc3c(Cl)ccnc3[nH]2)c1 586888761 CQFIVNCOIKHQMU-NSHDSACASA-N 275.695 2.399 0 1 CEAF COc1ccc(C=O)cc1-c1nc2ccnc(O)c2[nH]1 587786573 IBGRMXCVJJTIEJ-UHFFFAOYSA-N 269.260 2.152 0 1 CEAF N[C@@]1(c2nc3cccc(C(F)(F)F)c3[nH]2)CCOC1 587246645 IFNJEUCYYHWOAB-NSHDSACASA-N 271.242 2.156 0 1 CEAF O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1Nc1ccccc1 1772633219 KROOXERTLNQFGO-CTTWBBHYSA-N 280.327 2.067 0 1 CEAF CCNC1=NN/C(=C2/C=Nc3ccccc32)CS1 13123230 YCRLKRNXWNDSAQ-BENRWUELSA-N 258.350 2.331 0 3 CEAF CS(=O)(=O)Nc1cccc2c1CCC=C2c1c[nH]cn1 13580226 JIJRXPOQLAUOTO-UHFFFAOYSA-N 289.360 2.159 0 1 CEAF CC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C 13834832 OOXDBWQLHDXAPK-XUWVNRHRSA-N 287.359 2.284 0 1 CEAF COC(=O)C(=O)[C@@H]1C(=O)N(c2ccccc2)c2ccccc21 169728063 JACDQKRGWOPXDU-CQSZACIVSA-N 295.294 2.191 0 1 CEAF O=c1[nH]c2c(n3ccnc13)Cc1c(Cl)cccc1-2 18315 TVDSTYNNWCRLCV-UHFFFAOYSA-N 257.680 2.247 0 1 CEAF CC(C)(C)NC1=NS(=O)(=O)c2sc(Cl)cc2N1 25912 HEOGMAJPFJKOND-UHFFFAOYSA-N 293.801 2.260 0 1 CEAF CCOC(=O)Nc1nc(N)c2nc(-c3ccccc3)[nH]c2n1 29414471 RSOGZRIJNNMDAI-UHFFFAOYSA-N 298.306 2.171 0 1 CEAF C[C@](O)(CO)c1nc2cc(Cl)c(Cl)cc2[nH]1 28890067 VDUGNZJFJGJXPE-JTQLQIEISA-N 261.108 2.070 0 1 CEAF COC(=O)CN1Cc2cc(OC)c(OC)cc2CC1(C)C 2356870311 XPRGDLLOEOFAFY-UHFFFAOYSA-N 293.363 2.014 0 1 CEAF CC(=O)[C@@H]1CC[C@@H](C)[C@H]1[C@]1(O)OC(=O)C=C1C(C)C 34171143 LNHHETCHVOGQEP-VNLRXTSXSA-N 266.337 2.066 0 1 CEAF CCC/C=C\C[C@@]1(O)C2=C3[C@@H](CC[C@@H]3N=C(N)N2)C[C@H]1C 197915511 WTICYUAMPJXZON-UFCLDXGRSA-N 289.423 2.454 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)([C@H](C)OC)[C@@H](C2)C3=O 587438108 CLIKIRMZAAMPCT-CYBUAMNDSA-N 262.305 2.236 0 1 CEAF CC1(C)CNC(=O)[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587526365 QWUUXNLGDHMUBS-SFHVURJKSA-N 299.370 2.425 0 1 CEAF COC(=O)Cc1ccccc1-c1nc2cc(F)cnc2[nH]1 587783464 RXPGBNFDOFFWMD-UHFFFAOYSA-N 285.278 2.480 0 1 CEAF Cc1cnc2[nH]c(C(C)(C)SCC(=O)O)nc2c1 586959475 ONMPOYBQJPNGAM-UHFFFAOYSA-N 265.338 2.319 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ncccn1)O2 587394003 PHFCKMHMGAPYEE-GFCCVEGCSA-N 255.277 2.074 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ncc(C)n1C)O2 587388919 BSNDYMHYENMTLW-ZDUSSCGKSA-N 271.320 2.326 0 1 CEAF C[C@H]1C(=O)CC[C@H]1Cc1nc2cc3c(cc2[nH]1)OCO3 587961017 DEWNYRSSFMWRCF-BDAKNGLRSA-N 272.304 2.449 0 1 CEAF Clc1ccc(-c2nnnn2-c2ccccn2)cc1 1857580665 ISPDCBDGPRUDMV-UHFFFAOYSA-N 257.684 2.378 0 1 CEAF CCN1CC[C@@H]2c3cc(OC(=O)NC)ccc3C[C@@H]21 13453948 HYIYBWCTLLQRLQ-OCCSQVGLSA-N 260.337 2.139 0 1 CEAF CNCCc1c[nH]c(=S)n1[C@H]1COc2ccccc2C1 13681203 CIZSXHJFJOUTBA-CYBMUJFWSA-N 289.404 2.484 0 1 CEAF O=CN1CCCC[C@H]1[C@H]1CC[C@H]2CCCCN2C1 900338 LUGPGVVCVOWJLT-ZNMIVQPWSA-N 250.386 2.262 0 1 CEAF CC(C)(C)CN/C(=C\[N+](=O)[O-])Nc1cccnc1 100028737 HMYXWSUKEQEKTM-DHZHZOJOSA-N 250.302 2.205 0 1 CEAF COc1ccc2c(c1)C(=O)[C@H](c1cccnc1)CO2 103231168 AOBBNRRTJZUIJZ-ZDUSSCGKSA-N 255.273 2.449 0 1 CEAF O=C1CS/C(=C/c2nc(-c3ccccn3)cs2)N1 103234193 CNGKWCVNSZRCOT-LFYBBSHMSA-N 275.358 2.367 0 1 CEAF C[C@H]1CC[C@@H](Nc2ccccc2)c2ncc(C(=O)O)c(=O)n21 29317680 ZGWUZIIWJMCZMO-GXFFZTMASA-N 299.330 2.450 0 1 CEAF CCc1cc(Cl)c2c(c1)[C@@H]1CNCCN1C2=O 36270507 YMMIJLPGZMHLGI-NSHDSACASA-N 250.729 2.003 0 1 CEAF CCN1CCCC[C@@H](NC(=O)c2ccc(F)c(F)c2)C1=O 199719600 RSGLPXYCPWFKJY-CYBMUJFWSA-N 296.317 2.096 0 3 CEAF COC1(OC)C[C@@H]2CN(C)C[C@]21c1ccc(C)cc1 253714095 YJOWIGYADMADGH-CABCVRRESA-N 261.365 2.187 0 1 CEAF CC1=C(C(=O)OC(C)C)[C@H](c2ccoc2)CC(=O)N1 653732487 DCVCKHASKVSDHN-NSHDSACASA-N 263.293 2.109 0 1 CEAF COCC(=O)Cc1nc2cccc(Br)c2[nH]1 587562852 HLJHWBBFIYAYNO-UHFFFAOYSA-N 283.125 2.083 0 1 CEAF COc1cc2c3c(c1)O[C@]1(CC4CCN(CC4)C1)[C@@H](C2)C3=O 587438967 SFISAYPWJKJPEY-KSSFIOAISA-N 299.370 2.297 0 1 CEAF COc1cc2c3c(c1)O[C@]1(CCO[C@@H](F)C1)[C@@H](C2)C3=O 587427074 GSYIBMIVJQOPHG-NVBFEUDRSA-N 278.279 2.287 0 1 CEAF COc1ccc(OC)c(-c2ccc3c(O)nc(O)nc3n2)c1 587560257 ZNRYMYAKAXGAKP-UHFFFAOYSA-N 299.286 2.120 0 1 CEAF NC(=O)c1cccc2nc([C@@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c12 586887933 VMEKJRBCJZIUCK-OUAUKWLOSA-N 295.342 2.301 0 1 CEAF CCN(CC)CC[C@@]1(C)NCCc2c(C(=O)O)cccc21 963128498 ATDZNOLQULDLBP-QGZVFWFLSA-N 290.407 2.478 0 1 CEAF Cc1cc(O)c(C)c2c1CC[C@H]([C@@H](C)CO)[C@@H]2O 1772575465 WOCCLJDVMQMDLP-UAKXVISKSA-N 250.338 2.233 0 1 CEAF CN[C@H]1Cc2c[nH]c3cccc(c23)[C@@H]1/C=C(\C)CO 12153579 SAHHMCVYMGARBT-SSWZSUJXSA-N 256.349 2.334 0 1 CEAF in-vitro OC[C@@H]1C[C@H]2C[C@@H]1[C@@H](n1cnc3c(Cl)ncnc31)C2 169289724 IPRDHFWBVSMCDE-XKNYDFJKSA-N 278.743 2.059 0 1 CEAF Cc1[nH]c(C)c(C(=O)O[C@@H]2CCCN(C)C2)c1C 169317117 ONQUBBRCXKHAGS-GFCCVEGCSA-N 250.342 2.191 0 1 CEAF Cc1ccc(C(=O)c2cccc(CC(=O)O)c2N)cc1 28771499 GUIFYTXDHKOYTJ-UHFFFAOYSA-N 269.300 2.435 0 1 CEAF CN1[C@H]2CC[C@@H]1CC(NC(=O)c1ccc3ccccn13)C2 9681 NYJSPIPWYNNIPQ-LQDVMPOASA-N 283.375 2.294 0 1 CEAF C[C@H](O)CC[C@H](C)C=C1CN2CCC[C@@H]2[C@@](C)(O)C1 2356434237 JKLNTQRRLOXRDE-UGQVUOCMSA-N 267.413 2.329 0 1 CEAF COC(=O)[C@]1(C)C=CC2(CCCCC2)N1C(C)=O 7992745 PRMQWWGSFLNGSM-ZDUSSCGKSA-N 251.326 2.039 0 1 CEAF C/C=C/c1ccc([C@H]2[C@H]3CN(C(C)=O)C[C@@H]2N3)cc1 100106183 WVGPWZYUPWNKIO-LBELMTKXSA-N 256.349 2.006 0 1 CEAF CC(C)=CCN1CCC2(CC1)OCCc1c2cnn1C 53296311 KAIUMIMIJDVSQK-UHFFFAOYSA-N 275.396 2.250 0 1 CEAF CN1CN[C@@H]2CC[C@@]3(C)C[C@]2(Cc2ccc(O)cc23)C1 100768689 AFTHUEYDCBUGFM-IXDOHACOSA-N 272.392 2.237 0 1 CEAF Cc1nc2c(OCC3CCCCC3)nc(N)nc2[nH]1 103255593 JCRUXUOXXNWWNZ-UHFFFAOYSA-N 261.329 2.203 0 1 CEAF CCOC(=O)[C@@H]1CCCCN1C(=S)C(=O)CC(C)C 26957251 JPYGLLCEDZWBQX-NSHDSACASA-N 285.409 2.347 0 1 CEAF Nc1nc(O)c(N=O)c(NCCCc2ccccc2)n1 29549885 GCZYYOZIPRJWMF-UHFFFAOYSA-N 273.296 2.207 0 1 CEAF O=C1N(c2ccccc2)c2nc[nH]c(=O)c2[C@H]2CCCN12 96935390 IPMCWXNSDCRCAE-LLVKDONJSA-N 282.303 2.179 0 1 CEAF N=c1cc2nc([C@@H]3Cc4cc(F)ccc4O3)[nH]c2c[nH]1 587173788 JELAFWFNXBKDRJ-LBPRGKRZSA-N 270.267 2.186 0 1 CEAF COC(=O)Nc1ccc(-c2nc3c(=N)[nH]ccc3[nH]2)cc1 587243544 NZFXCFMQXRZSNO-UHFFFAOYSA-N 283.291 2.216 0 1 CEAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2ccc(F)cc2[nH]1 587256309 FKZNSHZUIGOZKO-SNVBAGLBSA-N 293.342 2.304 0 1 CEAF Cc1nc(N(C)C)ncc1-c1nc2cccc(O)c2[nH]1 587194414 FRLQYPGXLTUYMV-UHFFFAOYSA-N 269.308 2.100 0 1 CEAF CC(C)(CO)[C@@H](O)c1nc2cc(Cl)nc(Cl)c2[nH]1 586900294 CRPPFOUYHIZWRR-QMMMGPOBSA-N 290.150 2.317 0 1 CEAF CCc1ccccc1NC(=O)c1nc2c[nH]c(=N)cc2[nH]1 587241594 XZDZSZJADOINOF-UHFFFAOYSA-N 281.319 2.185 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](CN)(c1cccs1)O2 587411544 DEHGJIPHXNDQLQ-HNNXBMFYSA-N 288.372 2.458 0 1 CEAF N=c1[nH]ccc2nc(-c3ccccc3/C=C\C(=O)O)[nH]c12 586879775 NKXUFZHAORLVSS-WAYWQWQTSA-N 280.287 2.135 0 1 CEAF N[C@@]1(c2nc3cnccc3[nH]2)C[C@@H]1c1ccccc1F 587154780 HAMXEHMQRWKTNY-BMIGLBTASA-N 268.295 2.439 0 1 CEAF CCCN(CC1CC1)c1cc(C)nc(NCCN(C)C)n1 1772650841 HZTUSHZFXABTBA-UHFFFAOYSA-N 291.443 2.385 0 1 CEAF COC(=O)NCCc1cccc2ccc(OC)nc12 1772615756 WJPNWUVEDASJGE-UHFFFAOYSA-N 260.293 2.142 0 1 CEAF NC1=NC[C@@H](Cc2ccc(-c3ccccc3)cc2)C(N)=N1 13757845 UZWIGXZSOSHNKZ-OAHLLOKOSA-N 278.359 2.198 0 1 CEAF CC1=C2[C@H](C[C@@H]3CCC[C@@H](C)[C@]3(C)[C@@H]2O)OC1=O 14450732 YDCNBSJHGGIZNP-LHQMJODFSA-N 250.338 2.435 0 1 CEAF endogenous,in-man COC(=O)C1=CON2C3C[C@@H]4CC(C[C@H](C3)C4)[C@]12C 18213558 SMZJZPDJPHIEPK-FEUCBUMUSA-N 263.337 2.258 0 1 CEAF CCc1ccc(NC(=O)[C@@H]2[C@@H]3CC[C@H](O3)[C@H]2C(=O)O)cc1 169690061 URSPNXKDALRRBJ-IGQOVBAYSA-N 289.331 2.066 0 1 CEAF NC1=N[C@@]2(c3c(F)cccc3F)COCC[C@H]2CS1 169711630 MZOZPVXTOGNPET-SDBXPKJASA-N 284.331 2.258 0 1 CEAF NC1=NC[C@@H](c2ccccn2)[C@@H]1c1ccc(F)cc1 1622322 JZSQXHGUNCACPO-JSGCOSHPSA-N 255.296 2.459 0 1 CEAF Cc1c(O)cc2c(C)c([C@H](C)[C@H](C)O)oc(=O)c2c1O 2356335430 ZOQIEVVEKPXOGV-MUWHJKNJSA-N 278.304 2.305 0 1 CEAF CCNC(=O)Oc1ccc2c(c1)[C@@]1(C)CO[C@@H](C1)O2 100380810 RAANAGIDXYTUAW-TZMCWYRMSA-N 263.293 2.191 0 1 CEAF Cc1[nH]nc2c1c(OCCN)nc1ccc(Cl)cc12 28957026 IFXYIEBIUMTSCX-UHFFFAOYSA-N 276.727 2.410 0 1 CEAF NC(=O)c1ccc2nc(-c3ccccc3)n(O)c2c1 28957163 XBUWGRVPHQFQHT-UHFFFAOYSA-N 253.261 2.040 0 1 CEAF COc1cc(C=CCOC(C)=O)cc(OC)c1OC 2356561858 IMLQOKDTSYBFHF-UHFFFAOYSA-N 266.293 2.289 0 1 CEAF Bc1ccc(-c2cc(O)cc3cc(OC)c(OC)cc23)cc1 2356572206 SLZOEFLQLISNKI-UHFFFAOYSA-N 292.143 2.488 0 1 CEAF CO[C@]1(C(=O)O)[C@H](C(=O)O)[C@]12CC[C@H]1CCCC[C@H]1C2 2356620492 URFSBOKPZYYYPQ-YHXLARSLSA-N 282.336 2.147 0 1 CEAF CCOC(=O)C[C@](O)(c1[nH]c(C)cc1C)C(F)(F)F 40916326 JXCZTWRGVDJILF-NSHDSACASA-N 279.258 2.335 0 1 CEAF CCOC(=O)/C=C\n1nnc(-c2cccc(Cl)c2)n1 40422959 AICKZRPQDLFSPA-SREVYHEPSA-N 278.699 2.027 0 1 CEAF O=C1O[C@H](c2ccccc2)[C@@H](O)c2cc(O)cc(O)c21 198045503 ODFZMLIDHRHATG-UONOGXRCSA-N 272.256 2.043 0 1 CEAF CC1=C2/C(=C\C(C)=C/CCC3=C[C@H]2OC3=O)OC1=O 238786114 ALHPETDJKFISPE-JQFZKFDUSA-N 258.273 2.336 0 1 CEAF CNC(=O)[C@@H]1C[C@H]1c1nc2ccc(Br)cc2[nH]1 587235702 QEAVDXVGVINAIQ-HTQZYQBOSA-N 294.152 2.175 0 1 CEAF FC(F)(F)Oc1ccc2nc(CC3OCCO3)[nH]c2c1 586907714 IZFNLSPPRACZKH-UHFFFAOYSA-N 288.225 2.377 0 1 CEAF COC(=O)c1cccc2nc([C@@H]3CC(=O)OC3(C)C)[nH]c12 586905970 AQKGCXFPDGBXLV-VIFPVBQESA-N 288.303 2.159 0 1 CEAF Cc1cc2c(cc1F)[C@](C)([C@@H](C)n1cncn1)NCC2 962381446 YFTAHOZUIPKFAX-ABAIWWIYSA-N 274.343 2.348 0 1 CEAF Cc1cccc(-c2cn(C[C@@H]3COC(C)(C)O3)nn2)c1 1772642738 QLDLVMKKXDKTHI-CYBMUJFWSA-N 273.336 2.405 0 1 CEAF CCN(N=O)[C@H]1C2(CCCC2)NC(=O)C12CCCC2 5807703 SRIXUQUJKSKVQI-LLVKDONJSA-N 265.357 2.361 0 1 CEAF CN1c2ccccc2C(=O)N[C@@H]1Cc1ccccc1 15261942 KRKWVLLKCHDMKS-HNNXBMFYSA-N 252.317 2.435 0 1 CEAF Cc1nc(CCO)cc2nn(-c3ccccc3)cc12 1857768128 UQKQSYXCDJRHFC-UHFFFAOYSA-N 253.305 2.264 0 1 CEAF CC(C)[C@@H](O)[C@H]1CCCN(Cc2ccccc2)C1=O 103271889 ZZPJWLBFORLGJH-HUUCEWRRSA-N 261.365 2.442 0 1 CEAF NC(=S)N1CCc2[nH]c3ccc(Cl)cc3c2C1 103255641 NKEWRCYATDJEIW-UHFFFAOYSA-N 265.769 2.423 0 1 CEAF Oc1nnc(-c2ccccc2)c2ncc(Br)n12 28014100 RZCYDLFUAAXBKO-UHFFFAOYSA-N 291.108 2.259 0 1 CEAF C[C@@H]1CCC[C@@H]2C[C@@H](NC(=O)c3ccccc3N)CCN12 26270733 BORIMZTUSLNKMA-HZSPNIEDSA-N 287.407 2.404 0 1 CEAF CCOC(=O)c1cc(CCCC[C@H]2CCC(=O)O2)on1 40428782 KBXBOGMRUWTMRH-JTQLQIEISA-N 281.308 2.270 0 1 CEAF COC(=O)[C@H]1[C@H](c2ccc(OC)cc2)C[C@H]2CC[C@H]1N2C 253636309 GNESBMMZVPTREH-BVUBDWEXSA-N 289.375 2.435 0 1 CEAF CC(C)[C@H](N)c1nc2cc3c(cc2[nH]1)NC(=O)CC3 587259038 PJSFTJAKFMVUDQ-ZDUSSCGKSA-N 258.325 2.103 0 1 CEAF C[C@@H](c1nc2ccc(C(=N)N)cc2[nH]1)n1cc(Cl)cn1 587082281 MVOZNJRVWRBIQT-ZETCQYMHSA-N 288.742 2.306 0 1 CEAF N=c1cc[nH]cc1-c1nc2cc(-n3cccn3)c(F)cc2[nH]1 587248710 CEPYKODRVIPNBM-UHFFFAOYSA-N 294.293 2.362 0 1 CEAF CNC(=O)[C@@H]1C[C@H]1c1nc2cccc(Br)c2[nH]1 587234546 GUTNKHVKWKTKHH-RNFRBKRXSA-N 294.152 2.175 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)[C@H](OCc1ccccc1)C3 587562117 YNTFSZSLESTICP-GFCCVEGCSA-N 295.298 2.250 0 1 CEAF Cc1nccc2[nH]c(-c3c(N)cccc3C(=O)O)nc12 587250762 RFFZNLFOTZTDOL-UHFFFAOYSA-N 268.276 2.214 0 1 CEAF OC1(c2nc3cnncc3[nH]2)CCC(C(F)(F)F)CC1 587125875 HCLAIUYIJRJZRO-UHFFFAOYSA-N 286.257 2.293 0 1 CEAF O=C(O)c1cccc2nc([C@@H](O)c3cccc(O)c3)[nH]c12 586893109 UEVWSWKBINTNFJ-ZDUSSCGKSA-N 284.271 2.048 0 1 CEAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC12COC2 587616139 IMGPGDRNEYHNPF-CYBMUJFWSA-N 284.267 2.123 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@@H]1CCCOC1)O2 587407204 ASKIGBNHUWILAV-QMTHXVAHSA-N 261.321 2.338 0 1 CEAF O=C(CCSc1nc2ncccc2o1)N1CCCC1 1857543953 YNINTOKGQDBQMV-UHFFFAOYSA-N 277.349 2.327 0 1 CEAF CC(C)SC(=S)NCCCC[S@](C)=O 1857774970 ORZBAXQKXOZKDT-AWEZNQCLSA-N 253.458 2.161 0 1 CEAF Cc1ccc(CCc2ccc3nc(N)nc(N)c3n2)cc1 1772616879 NXQZXKHZFYCSNV-UHFFFAOYSA-N 279.347 2.283 0 1 CEAF CC1=C[C@H]2O[C@@]3(CO)C[C@@H](O)C[C@@]3(C)[C@]2(C)CC1 13371327 LRGJZQCUGTZKGE-VYDRJRHOSA-N 252.354 2.024 0 1 CEAF in-man CCCOc1ccccc1-c1nc2c(c(C)nn2C)c(=O)[nH]1 13755560 VINYAOVGJDEGTH-UHFFFAOYSA-N 298.346 2.421 0 1 CEAF CO[C@@H]1O[C@@H](OC)[C@H]2C(c3c(C)cc(C)cc3C)=NO[C@@H]21 17218622 BFBGGXPUCZOTIB-ARLBYUKCSA-N 291.347 2.306 0 1 CEAF c1ncc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)cn1 168356820 JZNRZURIYZMTFB-RBSFLKMASA-N 252.321 2.147 0 1 CEAF O=C1NCC2=Nc3ccccc3N[C@H](c3ccc(O)cc3)[C@H]12 1857585091 JILXLAIHAHNYRF-HZPDHXFCSA-N 293.326 2.378 0 1 CEAF C[C@H]1CCc2nc(S(C)(=O)=O)nc(C(F)(F)F)c2C1 3896304 VNTYXWFNWCVASY-LURJTMIESA-N 294.298 2.024 0 3 CEAF CCOC(=O)[C@H]1C(C)=NC(=O)N[C@@H]1c1ccccc1 101840919 GEJHUFAEWVGTKC-NWDGAFQWSA-N 260.293 2.091 0 1 CEAF CCCCn1c2c(c3c(ncn3C)c1=O)CCCC2 27326804 AEXDLVOGDVPSNT-UHFFFAOYSA-N 259.353 2.414 0 1 CEAF O=C(O)c1[nH]nc2c1C[C@@H](c1cc(F)cc(F)c1F)C2 62224387 RLMNVSLAEYDKEG-RXMQYKEDSA-N 282.221 2.408 0 1 CEAF CC[C@H](C(=O)NC1CCCCC1)N(C=O)Cc1ccco1 2356860274 UDOBAMPCYOOASQ-OAHLLOKOSA-N 292.379 2.466 0 1 CEAF CNC(=O)c1cc(-c2ccccc2)sc1NC(N)=O 34003385 XUMVGDNPUZOUSZ-UHFFFAOYSA-N 275.333 2.265 0 1 CEAF CN1CCn2c3c(c(=O)c(-c4ccccc4)c21)CCC3 40802087 AZGXOUGXZKCAHQ-UHFFFAOYSA-N 266.344 2.454 0 1 CEAF COCCCNc1nc(N2CCC[C@@H]2C)ncc1C 82201834 QANXVNQEHYMDTJ-LBPRGKRZSA-N 264.373 2.222 0 1 CEAF O=C(O)Cc1cccc2c1[S@](=O)c1ccccc1C2=O 253690907 OAWBYJXNUDNGRA-HXUWFJFHSA-N 286.308 2.025 0 1 CEAF CC1=C[C@@H]2O[C@]3(CO)CC(=O)C[C@]3(C)[C@]2(C)CC1 257454434 JJBMWLFFOIHRLZ-YJNKXOJESA-N 250.338 2.232 0 1 CEAF endogenous,in-man COc1ccccc1C(=O)O[C@H]1C[C@H]2CCC[C@H]1N2C 253770707 GTIIXPZNTSCOJU-KYOSRNDESA-N 275.348 2.477 0 1 CEAF CCOCCOCc1nc2cc(F)cc(F)c2[nH]1 587778089 HANFLTHPHKJABB-UHFFFAOYSA-N 256.252 2.394 0 1 CEAF C[C@H](CCc1nc2cc(C(=O)O)c(F)cc2[nH]1)CC(=O)O 587962561 FXZFWYBWKRMBKP-SSDOTTSWSA-N 294.282 2.444 0 1 CEAF COC(=O)c1ccc2[nH]c(-c3c(N)cncc3OC)nc2c1 587254636 SUEBGNRJEHNIPA-UHFFFAOYSA-N 298.302 2.002 0 1 CEAF Cc1ccc2nc(/C=C\S(C)(=O)=O)[nH]c2c1C 586925962 LBRXARSUFQPISY-SREVYHEPSA-N 250.323 2.195 0 1 CEAF COc1cncc2nc(CC(C)(C)CC(=O)O)[nH]c12 587956304 WCXKIYOXWFQIHZ-UHFFFAOYSA-N 263.297 2.010 0 1 CEAF COc1cc2c3c(c1)O[C@]1(C[C@@H]4C[C@H]1CC4=O)[C@@H](C2)C3=O 587446956 IYJNCNMVNHOCGC-RVOMIOKESA-N 284.311 2.180 0 1 CEAF COc1cc2c3c(c1)O[C@](C)(C[C@H](C)C(=O)O)[C@@H](C2)C3=O 587447357 QUQROMSNDOKROE-LFZOIZTFSA-N 290.315 2.312 0 1 CEAF CCOC(=O)c1ccc2[nH]cc(Br)c(=O)c2c1 957581955 VJGKTLGPOPXDTI-UHFFFAOYSA-N 296.120 2.467 0 1 CEAF Cc1ccnc2c1CCN[C@]21CCn2cccc2C1 963075098 ZQQCIWAOJMYSST-INIZCTEOSA-N 253.349 2.179 0 1 CEAF CC[C@@]12C[C@H]3C[C@@](N)(C1)C[C@@](CO[N+](=O)[O-])(C3)C2 1857655960 SMQKXZANDYJHBO-YVECIDJPSA-N 254.330 2.273 0 1 CEAF CCCC(=O)CC[C@H]1OC(=O)c2c1cc(O)c(OC)c2O 1857753690 XIHYOFMWMYWAMS-LLVKDONJSA-N 294.303 2.467 0 1 CEAF Cc1cc(C)c2c(O[C@H](C)C(=O)O)nsc2n1 1772581845 XEUXPQLNLRSQHD-SSDOTTSWSA-N 252.295 2.160 0 1 CEAF COc1cc(C2=CCN(C(C)=O)CC2)ccc1OC(C)=O 13122938 DRYOTKMYLKQEEC-UHFFFAOYSA-N 289.331 2.256 0 3 CEAF CNc1ncnc2c1nc(C)n2Cc1ccccc1F 13762286 CQCFPKBLNUONCN-UHFFFAOYSA-N 271.299 2.364 0 1 CEAF NC(=O)c1nn(-c2cccc(F)c2)c2c1ccc1[nH]ncc12 14945814 LEDNSKJDSVXHBN-UHFFFAOYSA-N 295.277 2.140 0 1 CEAF C[n+]1cc[nH]c1SCC(=O)c1ccc(Cl)cc1 15953145 TVPWJTHNUYRPAI-UHFFFAOYSA-O 267.761 2.468 0 3 CEAF CC(C)[C@H](CO)NCc1nc([C@H]2CCCOC2)ccc1F 204406013 YZDGPYMMKRAGHP-LRDDRELGSA-N 296.386 2.221 0 1 CEAF c1cncc(Nc2nccc(-c3cnn4ncccc34)n2)c1 1857538955 UZBJHYQBCUJDFZ-UHFFFAOYSA-N 289.302 2.325 0 1 CEAF COC(=O)c1ccc(-c2ccc3cn(C)nc3c2)cn1 1241601015 CXUAUHJBATWOMN-UHFFFAOYSA-N 267.288 2.422 0 1 CEAF COc1ccc2ccc(OC)c3c2c1CC(NC(C)=O)C3 21625 OFAWPCDIYXXTFH-UHFFFAOYSA-N 285.343 2.460 0 1 CEAF COc1cc2c(cc1C=CC(=O)N1CCCC1)OCO2 2356478256 XFNSDBMHJRIHTB-UHFFFAOYSA-N 275.304 2.060 0 1 CEAF CC[C@@H](C[C@H]1COC(N)=N1)Oc1ccc2ncccc2c1 117259364 TYCDOLXMKYUQRF-STQMWFEESA-N 285.347 2.496 0 1 CEAF O=C(CCCC1CCCCC1)N[C@@H]1CCOC1=O 40503780 KCJJPWZEQZNGKI-GFCCVEGCSA-N 253.342 2.169 0 1 CEAF CCCCCC[C@H]1Cc2n[nH]c(-c3nnn[nH]3)c2C1 49554518 VLVVUYMWPUEPKA-SECBINFHSA-N 260.345 2.275 0 1 CEAF COC(=O)c1cc(=O)oc2c3c(ccc12)CCCC3 45285531 USYGAJXUHNODQM-UHFFFAOYSA-N 258.273 2.458 0 1 CEAF C[C@@]1(c2cc(NCC3CC3)ccc2F)COCC(N)=N1 143191405 ORNNHNZPHILLPY-HNNXBMFYSA-N 277.343 2.250 0 1 CEAF CN(C)c1nc(Nc2ccc(F)cc2)c2cn[nH]c2n1 96928446 MANCBIKCESTSDK-UHFFFAOYSA-N 272.287 2.302 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)-c1ccc(F)c(F)c1C3 587369717 NZWXSOLJHIKQAY-UHFFFAOYSA-N 287.225 2.285 0 1 CEAF Cc1oc2c(c1-c1nc3cnncc3[nH]1)C(=O)CCC2 586902984 DTMWFJYZVWYPRD-UHFFFAOYSA-N 268.276 2.440 0 1 CEAF NC1CC2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587576838 PWIGPKVDYUXXKV-DPBGWIHLSA-N 297.310 2.214 0 1 CEAF Cc1nc(C)c(Cc2nc3cc[nH]c(=N)c3[nH]2)s1 587012894 UNMWTNQSINYASQ-UHFFFAOYSA-N 259.338 2.035 0 1 CEAF O=CN(O)CCCCCCC(=O)Nc1ccccc1 13588976 OCMHMVHZCJWLBS-UHFFFAOYSA-N 264.325 2.423 0 1 CEAF C[C@H]1C[C@]23CCN(C)[C@H](Cc4ccc(O)cc42)[C@@]3(C)O1 169316841 KOIWWLNSZWPHPI-KSHAWTQOSA-N 273.376 2.458 0 1 CEAF NC(=O)c1ccc2c(c1)CCc1cccc(CO)c1N2 169330451 LHVMJRZXASMMRO-UHFFFAOYSA-N 268.316 2.120 0 1 CEAF CN1C/C(=C\c2ccccn2)C(O)/C(=C/c2ccccn2)C1 169340165 QPXYCZPEFHRBFL-WFYKWJGLSA-N 293.370 2.250 0 1 CEAF CCCCCC(=O)O[C@@H]1C[C@@H]2C[C@@H](OC(C)=O)[C@@H](C1)N2C 169351176 LOYVNQOEXPLQAF-KBUPBQIOSA-N 297.395 2.277 0 1 CEAF COCn1c(=O)ccc2cnc(Nc3ccccc3)nc21 13835436 QBBAIJFXDFLCKG-UHFFFAOYSA-N 282.303 2.139 0 1 CEAF COc1ccc2c(c1)OC[C@]1(O)Cc3ccccc3O[C@@H]21 1647792 ISSDKRHIMMFJIQ-DLBZAZTESA-N 284.311 2.495 0 1 CEAF CC(C)N1CCN(Cc2ccsc2)C[C@@H]1CCO 22932665 NKQSMBWTEGWFJJ-AWEZNQCLSA-N 268.426 2.025 0 3 CEAF CN(C)C[C@H]1CCCC[C@]1(OCCO)c1cccc(O)c1 29128931 CWHLGCRIEMGRGS-WBVHZDCISA-N 293.407 2.348 0 1 CEAF CCC[C@H]1CN(c2ccccc2)C(=O)[C@@H]1CC(=O)NC 61923232 HBEXKYGWMKFXKV-GXTWGEPZSA-N 274.364 2.202 0 3 CEAF CN(C)c1ncnc2c1ncn2C1Cc2ccccc2C1 25977292 VYIXVMJRXTUCAZ-UHFFFAOYSA-N 279.347 2.232 0 1 CEAF CCO[C@]1(C)CC2=C(COC2=O)[C@H](O)[C@@H]2CC(C)(C)C[C@@H]21 2356494410 CPIWQHDTPYKJDN-ABYLEIOUSA-N 294.391 2.452 0 1 CEAF CO[C@@H]1C=CC[C@H]1N(O)c1ccc(Br)cn1 73168247 CUVRJNUAWGLQAY-NXEZZACHSA-N 285.141 2.383 0 1 CEAF O=C(NN1Cc2ccccc2C1)c1cccnc1Cl 84652983 OBSBOOAHJCGCFZ-UHFFFAOYSA-N 273.723 2.396 0 1 CEAF O=c1c2ccccc2[nH]n1Cc1cccnc1Cl 138046596 UCUOIJRUXKKWEV-UHFFFAOYSA-N 259.696 2.426 0 1 CEAF Cc1ccc(OCCCCCn2ccc(=O)[nH]c2=O)cc1 96906990 WYDAOXHUGJYFIF-UHFFFAOYSA-N 288.347 2.094 0 1 CEAF COC(=O)c1ccnc2[nH]c(/C=C/c3ccc(N)cc3)nc12 587252492 XKEGYWRIAFCMDN-QPJJXVBHSA-N 294.314 2.497 0 1 CEAF FC(F)(F)COc1cc(-c2nc3ncc[nH]c-3n2)ccn1 587092739 ZSQQLWROKSFLQG-UHFFFAOYSA-N 295.224 2.308 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(CCN(C)C)[C@@H](C2)C3=O 587430084 RAGVEYDUCBVODD-LRDDRELGSA-N 275.348 2.153 0 1 CEAF COc1cc2c3c(c1)O[C@]1(CCN4CCCC[C@H]41)[C@@H](C2)C3=O 587438924 RTIJJAWYVHGFRW-DHSIGJKJSA-N 299.370 2.440 0 1 CEAF COc1cc2c3c(c1)O[C@H](c1cc(C)[nH]n1)[C@@H](C2)C3=O 587439574 LJOUROIETBEEGD-BONVTDFDSA-N 270.288 2.215 0 1 CEAF C[C@@H](O)Cc1nsc(Nc2ccc(F)cc2)n1 82052302 TVIXFMQXASIETN-SSDOTTSWSA-N 253.302 2.344 0 1 CEAF C[C@H](O)c1nc(C(=O)O)cc2c1[nH]c1ccccc12 13486443 BWIXNBSQYZAAFZ-ZETCQYMHSA-N 256.261 2.468 0 1 CEAF O[C@]12[C@H]3[C@H]4C[C@@H]5[C@@H]6[C@H]4[C@@H]1[C@H]6[C@@H]([C@@H]35)N2Cc1cccc(F)c1 169358533 DUZFRLZTNIIHKJ-MPBJDUKMSA-N 283.346 2.086 0 1 CEAF C[C@@H](O)c1c(-c2ccc(F)cc2)noc1C(=O)N1CCC1 2356313297 YNRALBUOSGBYAA-SECBINFHSA-N 290.294 2.380 0 1 CEAF CC1(C)[C@H]2CC=C3OC[C@@H](O)[C@@H]3[C@@]2(C)CC[C@H]1O 2356329575 HPQSFRAFEPZICF-VEPFAGFCSA-N 252.354 2.085 0 1 CEAF CC(C)=CCNc1nc(Cl)nc2c1ncn2C 2565812 DPIWKPKXBDRCGP-UHFFFAOYSA-N 251.721 2.395 0 1 CEAF CCNCc1nc(NCC)c2cnn(-c3ccccc3)c2n1 103182321 OHQOPBDWCLQLCN-UHFFFAOYSA-N 296.378 2.357 0 1 CEAF Cc1ccc(-c2nnc(NC3=NCCN3)s2)c(C)c1 28012846 SEFNBWSHRAAKSC-UHFFFAOYSA-N 273.365 2.193 0 1 CEAF c1ccc(CCN[C@H]2[C@H]3[C@H]4C[C@@H]5[C@H]6[C@H](C[C@H]53)[C@@H]2[C@@H]64)nc1 101700036 DUZKXKAAUHDBQA-OWNICDOYSA-N 266.388 2.360 0 1 CEAF OCCC1=N[C@H](c2ccc(O)cc2)[C@H](c2ccc(O)cc2)N1 28006356 SRIQSIYAZNPYBC-CALCHBBNSA-N 298.342 2.264 0 1 CEAF CCn1c(=O)[nH]c2cc3[nH]c(-c4ccncc4)nc3cc21 29244211 LFCPENBWYLVBIW-UHFFFAOYSA-N 279.303 2.288 0 1 CEAF C[C@@H]1CN2CC[C@@]3(CNC(=O)O3)C[C@H]2c2ccccc21 29223847 QGDIKALRZZGKJW-WPGHFRTFSA-N 272.348 2.419 0 1 CEAF CCCCN1C[C@H](c2ccccc2)[C@@H](CC(=O)NC)C1=O 61923305 AOTDNDCDYPKCEL-HUUCEWRRSA-N 288.391 2.165 0 3 CEAF O=C(O)C1CCN(CCOc2ccc3[nH]ccc3c2)CC1 39257799 WEUOMMCSMCVWHD-UHFFFAOYSA-N 288.347 2.343 0 1 CEAF in-vitro N[C@@H](Cc1cccc(-c2ccc(C(=O)O)cc2)c1)C(=O)O 45347634 ZRPVOFOKCMNDDH-AWEZNQCLSA-N 285.299 2.006 0 1 CEAF Nc1nc(N2CCNCC2)c2ccc(C3CCCC3)cc2n1 96906166 BTBKHELVQIKPDZ-UHFFFAOYSA-N 297.406 2.279 0 1 CEAF Nc1ncc(-c2ccccc2)nc1C(=O)N1CCCCC1 473102981 MVCSWSNCCNPKPZ-UHFFFAOYSA-N 282.347 2.352 0 1 CEAF Nc1ccnc2[nH]c(-c3ccccc3/C=C/C(=O)O)nc12 586881926 ZYKVWPOIPUMOIL-AATRIKPKSA-N 280.287 2.305 0 1 CEAF Nc1ncnc2[nH]c(C[C@@H]3C[C@H]3c3ccccc3)nc12 587961142 PZZPLAXHTXWATE-QWRGUYRKSA-N 265.320 2.281 0 1 CEAF CCOC(=O)Cc1nc2cc(Cl)nc(Cl)c2[nH]1 587777452 LWSHNBLHBHREMH-UHFFFAOYSA-N 274.107 2.370 0 1 CEAF C[C@H](O)Cc1nc2ccc(Br)c(F)c2[nH]1 586894066 YUXLRAFGZILOSP-YFKPBYRVSA-N 273.105 2.388 0 1 CEAF CCS(=O)(=O)c1ccc2nc([C@@H](N)C(C)C)[nH]c2c1 587258722 JKFPPSLAZIIHHD-LBPRGKRZSA-N 281.381 2.012 0 1 CEAF Cn1nc(C(F)(F)F)cc1-c1nc2cnccc2[nH]1 587119147 YYIGMARIMFBGSE-UHFFFAOYSA-N 267.214 2.377 0 1 CEAF CNC(=O)[C@H]1C[C@@H]1c1nc2c(Cl)cnc(Cl)c2[nH]1 587234962 KDHYODTXVGXLGD-WHFBIAKZSA-N 285.134 2.114 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(c1nonc1C)[C@@H](C2)C3=O 587438112 MHURFKFFHUOTDM-ZUZCIYMTSA-N 286.287 2.049 0 1 CEAF Oc1cccc([C@H](O)c2nc3ccc(F)cc3[nH]2)c1 586890671 LNBARXOPYHXEKO-ZDUSSCGKSA-N 258.252 2.489 0 1 CEAF C[C@H](F)[C@@H](N)c1nc2ccc(Br)c(O)c2[nH]1 587123378 IRAUHROXLJIOAH-MHTLYPKNSA-N 288.120 2.389 0 1 CEAF Oc1nc(-c2nc3cc(Cl)cnc3[nH]2)cs1 587018294 VHKBDDJIKOCHRN-UHFFFAOYSA-N 252.686 2.440 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)-c1c(F)ccc(F)c1C3 587369481 JAOBUBKPGSCXSM-UHFFFAOYSA-N 287.225 2.285 0 1 CEAF Cc1ccnc2c1CCN[C@@]2(CN)c1ccc(Cl)cc1 963075219 RMWVLJUUZAHORZ-INIZCTEOSA-N 287.794 2.391 0 1 CEAF CCOC(=O)C[C@]1(C(C)=O)NCCc2ccc(F)c(C)c21 962149451 VXBAQYPLBACPNK-MRXNPFEDSA-N 293.338 2.017 0 1 CEAF O=C(O)c1ccnc(-n2nc(-c3ccccc3F)cc2O)c1 146821071 AGEAFYTUQGJREF-UHFFFAOYSA-N 299.261 2.477 0 1 CEAF C[C@H]1CC(=O)[C@@]23CCCN4CCC[C@]2(C4)C(=O)C[C@H]3C1 14583562 SJIMDGIDDDGXLI-OMNBBPDLSA-N 275.392 2.437 0 1 CEAF O=C1C[C@@H](c2cc(O)ccc2O)Oc2cc(O)cc(O)c21 14728077 XVXXIRQXOYAJAF-ZDUSSCGKSA-N 288.255 2.216 0 1 CEAF biogenic,in-vitro Cc1cc(NC(=O)c2ncoc2-c2ccco2)no1 15782360 DNRBMRCKYRBSJQ-UHFFFAOYSA-N 259.221 2.483 0 1 CEAF COC(=O)[C@]1(C)CCc2c(OC)ccc(OC)c2C1=O 6482208 PMASEAAWKYCQKR-OAHLLOKOSA-N 278.304 2.012 0 1 CEAF O=C(/C=C(\O)C(=O)O)NCc1cccc(Cl)c1Cl 101116956 LGIOPGXBULMQQZ-YWEYNIOJSA-N 290.102 2.136 0 1 CEAF C[C@@H]1N=C(S)N(Nc2cccc(Cl)c2)[C@@H]1C(=O)O 29334644 AEWVARYEEFBPKY-RCOVLWMOSA-N 285.756 2.110 0 1 CEAF CC(C)(C)NC(=O)Nc1ccnc(-c2ccccn2)n1 27903677 AEXBARALFGPULK-UHFFFAOYSA-N 271.324 2.459 0 1 CEAF COc1cc2c(c3oc(=O)ccc13)[C@@H](O)CC(C)(C)O2 40935366 QJCFOCITELFVGJ-VIFPVBQESA-N 276.288 2.396 0 1 CEAF Clc1cncc(OCc2cc(OC[C@@H]3CCN3)no2)c1 95562896 WDBLHIYRGWVIPR-JTQLQIEISA-N 295.726 2.043 0 1 CEAF O=c1c2cc(Cl)ccc2cnn1C(=S)NC1CCC1 587655193 VSVRSPGGUWBYGU-UHFFFAOYSA-N 293.779 2.325 0 1 CEAF COc1ccc(Cl)c2c1CCN[C@]2(C)[C@H](C)CO 963259170 RXVJSWXTMDBGHZ-YMTOWFKASA-N 269.772 2.338 0 1 CEAF COc1cc(/C=C2\SC(=O)N(C)C2=O)c(F)cc1O 1857578485 SFLZQXFBERLUSA-WMZJFQQLSA-N 283.280 2.206 0 1 CEAF CCn1c(C)c(C(C)=O)c2cc(OCc3nn[nH]n3)ccc21 34401499 SFXXVBUKFIHXEN-UHFFFAOYSA-N 299.334 2.264 0 1 CEAF CCC(=O)c1oc(CCC(=O)OC)c(C(=O)OC)c1C 1772628806 KNJGPBZTSWTAKD-UHFFFAOYSA-N 282.292 2.073 0 1 CEAF O=CN1CCCC[C@@H]1[C@H]1CC[C@H]2CCCCN2C1 13813166 LUGPGVVCVOWJLT-RRFJBIMHSA-N 250.386 2.262 0 1 CEAF C[C@@]1(CO)[C@H](O)CC[C@]2(C)[C@@H]3CC(=O)C[C@H]3CC[C@@H]12 169304121 DWHXRIOGWREBEY-HHWPUOOBSA-N 266.381 2.151 0 1 CEAF CCCC1=C(O)[C@@H]2N=CC=CC2=[N+](c2ccccn2)C1=O 344052 VNFJVOASWBKYLA-CQSZACIVSA-O 282.323 2.328 0 3 CEAF CNCc1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1 26499089 VAPQDNWAJYBPKY-UHFFFAOYSA-N 280.331 2.048 0 1 CEAF Cc1cc2n[nH]c(=O)n2c2cc(-c3ccc[nH]3)ccc12 58582638 XHMYMTXQNURDOQ-UHFFFAOYSA-N 264.288 2.479 0 1 CEAF in-vitro CCNC(=O)NCCCc1cccc2nc(C)oc12 27210648 MSFFCLJRXCWDHD-UHFFFAOYSA-N 261.325 2.388 0 1 CEAF CCNC(=O)[C@]1(C)CCCN1C(=O)c1c(F)cccc1F 61898618 LNVUFBUJGIHFLA-HNNXBMFYSA-N 296.317 2.096 0 3 CEAF Cc1cc(C(=O)CCC=CC(=O)O)c(O)cc1O 2356735721 GVLNMYQUWRBNBY-UHFFFAOYSA-N 250.250 2.010 0 1 CEAF COc1ccc(CN(CCN(C)C)C2=CC=C[CH]N2)cc1 2356838348 KVOTUSZHHPMIBK-UHFFFAOYSA-N 286.399 2.221 0 1 CEAF COc1ccc(C(=O)NC[C@@H](c2cccnc2)N(C)C)cc1 71931015 SMPLHNJREZHONI-INIZCTEOSA-N 299.374 2.123 0 1 CEAF COC(=O)[C@H]1[C@@H](c2ccccc2)C[C@@H]2CC[C@@H]1N2C 136189167 OMBOXYLBBHNWHL-XGUBFFRZSA-N 259.349 2.426 0 1 CEAF COc1cc2c(cc1OC)[C@]13C[C@@H](O)C=CC1=CCN3CC2 40576240 JEBFJSHKHYDVNP-KSSFIOAISA-N 299.370 2.018 0 1 CEAF NC(=S)N1N=C(c2ccc[nH]2)C[C@@H]1c1ccccc1 49031215 XFGSCPOSXSDSIE-CYBMUJFWSA-N 270.361 2.409 0 1 CEAF NCCC[C@@H](Cc1cn([C@H]2C[C@H]3CC[C@@H]2C3)cn1)C(=O)O 144081612 MSFPTFZXHMPOFF-XFMPKHEZSA-N 291.395 2.226 0 1 CEAF Nc1ccccc1C1=NN(C(=O)Cc2ccccc2)CC1 96907962 AUXONFIRNMUVRW-UHFFFAOYSA-N 279.343 2.448 0 1 CEAF COc1cncc2nc([C@H](C)n3cc(Cl)cn3)[nH]c12 587082812 XFRBHOTWRMJJGT-ZETCQYMHSA-N 277.715 2.426 0 1 CEAF Nc1cc2nc([C@]3(N)C[C@@H]3c3ccccc3F)[nH]c2cc1N 587158433 XCJYOWQBGROADP-ABKXIKBNSA-N 297.337 2.208 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(C(N)=O)cc1)O2 587390679 PZDSHPRBEOLOMV-HNNXBMFYSA-N 296.326 2.383 0 1 CEAF Oc1ncnc2[nH]c([C@@H]3C[C@H]3c3cccc(F)c3)nc12 587161661 PDGMBRLBXDKNQV-VHSXEESVSA-N 270.267 2.469 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(c1ncc(C)[nH]1)[C@@H](C2)C3=O 587436883 BYYPQMNKMDHLEB-MEDUHNTESA-N 284.315 2.390 0 1 CEAF CC(=O)c1ccc2[nH]c(/C=C/C=C/C(=O)O)nc2c1 587967271 GCTCMCCAXAHKRZ-ZUVMSYQZSA-N 256.261 2.420 0 1 CEAF Nc1cccc(O)c1-c1nc2ccc(CO)cc2[nH]1 587249779 JKPIHUFVHZUKIM-UHFFFAOYSA-N 255.277 2.010 0 1 CEAF COc1cc2c3c(c1)O[C@@H]([C@H]1CCCCO1)[C@@H](C2)C3=O 587456679 XISPSCIWHAGGQA-HWWQOWPSSA-N 274.316 2.380 0 1 CEAF C[C@H](CCC(=O)O)Cc1nc2cc3c(cc2[nH]1)OCO3 587962734 JELHXXRYNWHTDH-MRVPVSSYSA-N 276.292 2.335 0 1 CEAF CCSC[C@@H]1NCCc2ccc(C(=O)N(C)C)cc21 962930828 MPSLOMYUZNUALX-AWEZNQCLSA-N 278.421 2.328 0 1 CEAF COc1cc2c(cc1Cl)CC[C@@H]1CNCCCN21 1772619375 DNEVFHIXTGJPQC-LLVKDONJSA-N 266.772 2.463 0 1 CEAF CC[C@]12CCCC(=O)N1[C@@H](CO)[C@H](c1ccccc1)O2 5809993 ATCFHZPGPVLBLS-BPUTZDHNSA-N 275.348 2.238 0 1 CEAF CC[C@@H]1C[C@@]2(CC)OC(=O)[C@@]3(CC)OC(=O)[C@@H]1[C@H]32 206072230 PBHOTJZAVGMWDU-PDUGZTPLSA-N 252.310 2.060 0 1 CEAF NC(=O)Cn1c(-c2ccc(Cl)cc2)nc2cccnc21 3705 HIQMDHHKFVNCMK-UHFFFAOYSA-N 286.722 2.237 0 1 CEAF COC[C@@]1(O)[C@@]2(C)C[C@H]3C=C[C@@H]4CC[C@@H](O)[C@]41[C@H]3C2(C)C 2356357431 RANKACWCUPIJMQ-HLNJLFSISA-N 292.419 2.373 0 1 CEAF COC(=O)[C@H]1[C@H]2C[C@@H]3CC[C@H]1N3C/C2=C\c1cccnc1 100041732 VLOHMAQWBNIHQH-RIPVYLSXSA-N 284.359 2.121 0 1 CEAF CCO/C(O)=C1\C(C)=Nc2nnnn2[C@@H]1c1ccc(C)cc1 104060580 OGNTZEXYJNUFNX-MNWMYKRDSA-N 299.334 2.483 0 1 CEAF c1ccc(-c2nc3cc(N4CCOCC4)ccc3[nH]2)nc1 113173814 VIZFJGOGZBBMMU-UHFFFAOYSA-N 280.331 2.462 0 1 CEAF Cc1c(O)[nH]/c(=N\C(=O)Nc2cccc(Cl)c2)n1C 28570235 KDGLWSPLYJLHOK-UHFFFAOYSA-N 280.715 2.153 0 1 CEAF CN1C(=O)CC[C@@]1(O)c1cccc(C(F)(F)F)c1 26834176 LAQHRWLJPYPTHH-LLVKDONJSA-N 259.227 2.103 0 1 CEAF O=C1NC(=O)[C@]2(CCOc3ccc(-c4ccccc4)cc32)N1 26486595 WKIQDDVXHXRMLP-QGZVFWFLSA-N 294.310 2.171 0 1 CEAF CC1=C[C@H](CO)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCOCC1 2356851114 QEILMGGIJCOWAP-ARFHVFGLSA-N 295.423 2.082 0 1 CEAF C(=C/c1cncc(O[C@@H]2CCNC2)c1)\c1ccncc1 34050808 BEJGILHFZNTYCX-BGTMTDRBSA-N 267.332 2.388 0 1 CEAF c1ccc([C@H](Cc2ccncc2)N2CCNCC2)cc1 36093344 QVONDVLKKQSPCH-KRWDZBQOSA-N 267.376 2.271 0 1 CEAF in-vivo COc1ccc2nc(C)c3c(C)nc(-c4cn[nH]c4)n3c2n1 73163910 PFHNYXFZVYZXGX-UHFFFAOYSA-N 294.318 2.293 0 1 CEAF Nc1nonc1C(=S)Nc1cccc(Cl)c1 45253364 ZMSXIOUVGRMXKR-UHFFFAOYSA-N 254.702 2.093 0 1 CEAF Cc1ccc2c(c1)[C@@H]1c3ccccc3[C@H]2[C@H]2C(=O)NC(=O)[C@H]12 40873406 PRCBEQALNLIXSO-YYIAUSFCSA-N 289.334 2.475 0 1 CEAF Nc1nccc(-c2c(C(F)(F)F)nc3ccccn23)n1 48957408 HUZUWVUMPPKTGI-UHFFFAOYSA-N 279.225 2.392 0 1 CEAF NC[C@@H]1CCCc2cc(S(=O)(=O)c3cc[nH]c3)ccc21 49126108 LKMQZMYQTGQFSV-LBPRGKRZSA-N 290.388 2.226 0 1 CEAF C[C@H](O)CCC[C@@H]1CCC/C=C/[C@@H](O)[C@@H](C)C(=O)O1 199308808 YMGQERYDNJZEPK-HXQQQQEKSA-N 270.369 2.186 0 1 CEAF CCOC(=O)/C=C/n1nnc(-c2ccc(Cl)cc2)n1 45496975 GIQOOHCTIKXQDS-BQYQJAHWSA-N 278.699 2.027 0 1 CEAF Cc1cc(C)c2c(Cn3cc[n+](C)c3)cc(=O)oc2c1 653691117 XNZJGQQEXBBLJB-UHFFFAOYSA-N 269.324 2.084 0 1 CEAF C=C(NC(C)=O)c1nc2cc(C(F)(F)F)cnc2[nH]1 587202152 ARDGQICZLAOLDS-UHFFFAOYSA-N 270.214 2.084 0 1 CEAF Oc1ncnc2[nH]c(-c3ncoc3CCC(F)(F)F)nc12 587091998 KQWABORGDPQFQK-UHFFFAOYSA-N 299.212 2.208 0 1 CEAF CC[C@@H]1OCCC[C@H]1c1nc2c(O)nc(S)nc2[nH]1 586913706 RRRSAOJYTXLUKC-RQJHMYQMSA-N 280.353 2.020 0 1 CEAF Cc1ccc2nc(Cc3ccc(CC(=O)O)cc3)[nH]c2n1 587960466 CNCTXYRPEFPTSU-UHFFFAOYSA-N 281.315 2.484 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ncc(C)[nH]1)O2 587395263 AGASHYNBQGXMOJ-OAHLLOKOSA-N 271.320 2.489 0 1 CEAF CCOC1CC2(CC(=O)c3cc(C)cc(N)c3O2)C1 587402303 BHNXUEFHOFSUFR-UHFFFAOYSA-N 261.321 2.480 0 1 CEAF CCCc1c(O)ccc2c1O[C@](C)(c1nc[nH]n1)CC2=O 587485731 QRWAIXLPZNKNNS-HNNXBMFYSA-N 287.319 2.343 0 1 CEAF COC(=O)C[C@@]1(O)CCc2nc3cccc4c3c(c2C1)CC4 587215080 AGHMSOSFHULXEE-GOSISDBHSA-N 297.354 2.116 0 1 CEAF Cc1c(F)ccc2nc([C@H](O)C(C)(C)CO)[nH]c12 586902088 XOLVIQYDGGEIHZ-NSHDSACASA-N 252.289 2.062 0 1 CEAF N=c1nc(O)c2nc(-c3ccc(C4CCC4)cc3)[nH]c2[nH]1 586881988 ZRSIXNIBXWZPBE-UHFFFAOYSA-N 281.319 2.406 0 1 CEAF CCN1C[C@H](C)[C@@]2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587438257 OAJDJBBBCNBSET-MNRXQERYSA-N 287.359 2.153 0 1 CEAF COc1nc([C@@H]2NCCc3ccc(O)cc32)ccc1C 963344091 YJHJRBIPKLGZFZ-OAHLLOKOSA-N 270.332 2.339 0 1 CEAF Oc1nc(SCc2ccccc2F)c2ncnc-2[nH]1 5974367 VHKBZVNTAXDGOA-UHFFFAOYSA-N 276.296 2.442 0 1 CEAF CCN(C)C(=O)Oc1ccc2c(c1)NC[C@@H]2CCCN 169332200 HPXOHOQUWPJPRG-NSHDSACASA-N 277.368 2.385 0 1 CEAF O=C(O)C[C@H]1CN2N=C(c3ccc(Cl)cc3)C=CC2=N1 1857591726 ZXJFIGNFVBJZTH-NSHDSACASA-N 289.722 2.171 0 1 CEAF O[C@H](C1=NCCN1)[C@H](Oc1ccccc1)c1ccccc1 2356358072 XDZCIICQHCTPPC-JKSUJKDBSA-N 282.343 2.169 0 1 CEAF Cc1cc(Nc2ccc(C(=O)O)cc2)n2nc(C)nc2n1 4822597 PIQSEGRWYBDIMR-UHFFFAOYSA-N 283.291 2.183 0 3 CEAF NC(=S)CCn1nc(-c2ccc(Cl)cc2)ccc1=O 28099867 BGPXPOCWTTXHTA-UHFFFAOYSA-N 293.779 2.240 0 1 CEAF CCOC(=O)[C@]1(C)CCCN1C(=O)c1ccc(OC)cc1 61905664 MOZSNBPRVAZNEV-INIZCTEOSA-N 291.347 2.253 0 3 CEAF COC1=C2C=C[C@@]2([C@@H]2CC(C)(C)CC2=O)COC1=O 2356605233 YQEMQDHYIDRAKJ-MEBBXXQBSA-N 262.305 2.005 0 1 CEAF O=C1CC[C@@H](CCC(=O)OCc2ccc(Cl)cc2)N1 27555747 IOUSNVRNQGPHID-LBPRGKRZSA-N 281.739 2.442 0 1 CEAF CO[C@@H](c1ccc(O)cc1)[C@@H](O)c1cc(O)cc(O)c1 2356707290 PJPYEMMSRQJUKX-GJZGRUSLSA-N 276.288 2.225 0 1 CEAF Cc1cccc(OCc2nn3c(=O)cc(C)nc3s2)c1 66259218 NRVVYNSLXXXRRM-UHFFFAOYSA-N 287.344 2.347 0 1 CEAF CO[P@](=O)(O)[C@@H](C)NC(=O)OCc1ccccc1 38273671 LKFYLGJTOQMUQN-VIFPVBQESA-N 273.225 2.091 0 3 CEAF Cc1ccccc1O[C@H]1c2ccccc2C[C@]1(O)CN 40845578 LXXOMHAIVSCBSY-IRXDYDNUSA-N 269.344 2.361 0 1 CEAF c1ccc(-c2cncc(N3C[C@@H]4CNC[C@@H]4C3)c2)cc1 40430040 QREWVZHLWCAGOU-IYBDPMFKSA-N 265.360 2.404 0 1 CEAF COC(=O)/C=C(/C)c1c(O)c2ccccc2oc1=O 84652655 SLOMITJNWBGEQO-FPLPWBNLSA-N 260.245 2.075 0 1 CEAF C[C@]12OC[C@](C)(O1)[C@@H]1CC[C@]3(C)CC[C@H](O)[C@@]23C1 257473764 LKEZYVLTHMLNIH-BYGOPZEFSA-N 252.354 2.469 0 1 CEAF endogenous,in-man Cc1cc(N)nc(CCc2cncc(CCN(C)C)c2)c1 261090484 DKMOHXHCZRXLEY-UHFFFAOYSA-N 284.407 2.257 0 1 CEAF in-vitro Nc1ncc(Cl)nc1-c1nc2ccnc(Cl)c2[nH]1 587085983 ATGOSFQXTBJOHY-UHFFFAOYSA-N 281.106 2.304 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)C[C@@H]3c1ccccc1 587561457 IAPKPUXBWSFDFB-SECBINFHSA-N 265.272 2.124 0 1 CEAF CC(C)(CO)[C@@H](O)c1nc2cccc(Br)c2[nH]1 586901952 JKONRBPCOILQLB-JTQLQIEISA-N 299.168 2.377 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)CC1(CCC(=O)CC1)O2 587407470 JQNWNVFOTIREKN-UHFFFAOYSA-N 259.305 2.424 0 1 CEAF CC(C)Oc1ccc2nc(C[C@@H]3COCCO3)[nH]c2c1 586910814 SRWHFEWCGSXUQY-GFCCVEGCSA-N 276.336 2.308 0 1 CEAF COc1cc2c3c(c1)O[C@H]([C@H]1CCCCO1)[C@@H](C2)C3=O 587456682 XISPSCIWHAGGQA-OZVIIMIRSA-N 274.316 2.380 0 1 CEAF C[C@@H]1C(=O)CC[C@@H]1Cc1nc2ccc(CCO)cc2[nH]1 587963281 MGZCBUDJIYYGKU-CMPLNLGQSA-N 272.348 2.255 0 1 CEAF CC1=NN2C(=O)COc3ccc(Br)cc3[C@@H]2C1 1857747163 OHYZDOLJLCJZGC-JTQLQIEISA-N 295.136 2.491 0 1 CEAF CC(=O)Oc1ccc2c(c1)CCc1sc(N)nc1-2 12405258 RZZKUJVKNBSVOW-UHFFFAOYSA-N 260.318 2.416 0 1 CEAF COc1cc2c(cc1/C=C/C(=O)N1CCCCC1)OCO2 165075109 GSXSXXLLZHMJDP-AATRIKPKSA-N 289.331 2.450 0 1 CEAF O=c1[nH]cnc2c(-c3ccc(Br)cc3)n[nH]c12 103218848 OQFKFRZOQOPAHD-UHFFFAOYSA-N 291.108 2.076 0 1 CEAF CCOC(=O)c1cnn2c1N[C@H](c1ccccc1)C2 28704354 PDCZUYSAODBVDC-LBPRGKRZSA-N 257.293 2.227 0 1 CEAF Cc1ccc(CN2CC[C@]2(C)C(=O)NC(C)C)cc1 61929089 KJNCLBXZUKZPJP-MRXNPFEDSA-N 260.381 2.484 0 3 CEAF O=C1C[C@]2(CO1)CSC(=S)N2c1ccccc1 71420778 MIVUXASDLXZRAM-LBPRGKRZSA-N 265.359 2.210 0 1 CEAF Clc1ncnc2c1ncn2-c1ccc2c(c1)OCO2 45260541 RECRXYWVLUSLFZ-UHFFFAOYSA-N 274.667 2.198 0 1 CEAF COc1cc2c(cc1O)[C@@H](C1CC1)N(C(C)=O)CC2 40894549 KAKBKLQYMIQTGK-OAHLLOKOSA-N 261.321 2.257 0 1 CEAF CCN1C(=O)CC[C@H]1C(=O)NCc1ccc(Cl)cc1C 95565710 ZOLYVZOMOOPULM-ZDUSSCGKSA-N 294.782 2.276 0 1 CEAF Cc1cc2cc(N(C)C(=O)c3nccnc3N)ccc2[nH]1 618009748 HQKCNEMMCHBZAK-UHFFFAOYSA-N 281.319 2.125 0 1 CEAF CC[C@@]1(c2ccccc2)SC(NC(C)=O)=NN1C(C)=O 653755909 FDHQOVCLFXZYBR-AWEZNQCLSA-N 291.376 2.252 0 1 CEAF CC(=O)NC[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587508845 CCQXHWYVGAMIMI-KRWDZBQOSA-N 287.359 2.425 0 1 CEAF N=c1[nH]ccc2nc(/C=C3/OC(=O)c4ccccc43)[nH]c12 586907169 TVZTYZYRJOWHLK-YRNVUSSQSA-N 278.271 2.039 0 1 CEAF O=C(O)C[C@H](O)Cc1nc2cc(Cl)cc(Cl)c2[nH]1 586888517 IHGLCOGRBDWPJH-ZCFIWIBFSA-N 289.118 2.248 0 1 CEAF COC(=O)c1cc2nc(/C=C/c3ccc(N)cc3)[nH]c2cn1 587252531 YUZJUMMNWDPYIN-QPJJXVBHSA-N 294.314 2.497 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ncccc1N)O2 587388522 CWQHBCQPUAQKBZ-INIZCTEOSA-N 283.331 2.435 0 1 CEAF Nc1ncc(Cl)nc1-c1nc2cncc(Cl)c2[nH]1 587085997 BLEBDDMMDHHYRI-UHFFFAOYSA-N 281.106 2.304 0 1 CEAF Cn1nncc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587518049 ZDFUXBAEAMPPCW-HNNXBMFYSA-N 283.331 2.400 0 1 CEAF COC(=O)CC[C@H](N)c1nc2ccc(OC(C)C)cc2[nH]1 587258775 CVXBCBUWVZAQTQ-NSHDSACASA-N 291.351 2.303 0 1 CEAF COc1ccc2ccc(=O)oc2c1CC(C)(C)C(=O)O 13398304 ZQUZRUKMDMKRRB-UHFFFAOYSA-N 276.288 2.455 0 1 CEAF biogenic,in-vitro COc1ccc(-c2n[nH]cc2CN2CCCO2)cc1F 13594212 HHWJCZUSAKPIJI-UHFFFAOYSA-N 277.299 2.362 0 3 CEAF C/C(=C\CCc1ccoc1)[C@H](O)C[C@H](O)C(C)(C)O 15221798 NWPQNHKPZGGAJX-BKUFQFCKSA-N 268.353 2.041 0 1 CEAF CO[C@@]12CCC(=O)C[C@@]13CCN(C)[C@@H]2Cc1ccccc13 29339118 FLXUHZLXUUZCIB-KZNAEPCWSA-N 285.387 2.323 0 1 CEAF C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN(C)C 100789285 RGGGRGFCVIHGAI-JEBQAFNWSA-N 288.435 2.478 0 1 CEAF CC(=O)N1N=C(c2cccnc2)O[C@H]1c1ccccc1 103295368 SPJWONFHBVCGGM-HNNXBMFYSA-N 267.288 2.321 0 1 CEAF CCn1nc(-c2ccc3ccccc3c2)c(C(N)=O)c1N 103252491 YUHPXXYZEPQETC-UHFFFAOYSA-N 280.331 2.404 0 1 CEAF COc1ccc(CN2C(=O)[C@H]3[C@@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc1 28711734 AYGNIWCCKPADEL-UPUJQMMVSA-N 297.354 2.392 0 1 CEAF COc1ccc(F)cc1CC[C@H]1CC[C@H](CN)O1 40846534 CLSUYIGLXGEXLU-QWHCGFSZSA-N 253.317 2.273 0 1 CEAF CCCCCC(=O)O[C@@H]1C[C@H]2C[C@H](OC(C)=O)[C@@H](C1)N2C 40540402 LOYVNQOEXPLQAF-YJNKXOJESA-N 297.395 2.277 0 1 CEAF Nc1cc2n[nH]c(=O)n2c2cc(-c3cccs3)ccc12 84632761 IIWDUFIWVWNUQB-UHFFFAOYSA-N 282.328 2.487 0 1 CEAF CC(=O)Nc1nc(CCc2ccc(CCN)cc2)cs1 95581380 MVESDSWTNCLUPC-UHFFFAOYSA-N 289.404 2.388 0 1 CEAF CCCc1c(O)ccc2c1O[C@@](C)(CO)CC2=O 587492964 ZRLXPSQARWIZLB-CQSZACIVSA-N 250.294 2.061 0 1 CEAF CC(C)(C)c1cccc2nc(COCC(=O)O)[nH]c12 587562913 JETXMHHTZSJUNB-UHFFFAOYSA-N 262.309 2.462 0 1 CEAF O=C1Cc2nc3cccc4c3c(c2[C@@H](C(=O)O)C1)CC4 587215883 WFGSDNUDZPIJNE-NSHDSACASA-N 267.284 2.017 0 1 CEAF CCn1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1 587430423 FIXOFUYXPYVRBT-MLGOLLRUSA-N 284.315 2.400 0 1 CEAF CO[C@@]12C[C@@H]3CCC[C@@H](C)[C@@]3(C)[C@H](O)C1=C(C)C(=O)O2 13486281 UTOHVMLCPJSXEB-UCLYDKIOSA-N 280.364 2.410 0 1 CEAF in-man CCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCO[C@H]1O2 13609141 ZEZHVLKHFYAVTB-JSGCOSHPSA-N 263.293 2.191 0 1 CEAF COc1ccc(-c2nc(N)nc3c(OC)nccc23)cc1 169327220 KQMYWVMINHWTLI-UHFFFAOYSA-N 282.303 2.291 0 1 CEAF O=C1OC[C@@H]2[C@@H]1CC=C[C@@H]2c1ccc2c(c1)OCO2 169347722 YUXZOJLTQPDXCO-WOPDTQHZSA-N 258.273 2.248 0 1 CEAF CCOC(=O)[C@@H]1C(C)=NC(=O)N[C@H]1c1ccc(C)cc1 169700213 WOKJMFGCGNYTJU-OLZOCXBDSA-N 274.320 2.400 0 1 CEAF O[C@@]12[C@H]3[C@H]4C[C@@H]5[C@@H]6[C@H]4[C@@H]1[C@H]6[C@@H]([C@@H]35)N2CCCc1ccccc1 101591987 GOYQRMVWIWPDFU-IPVIPFDQSA-N 293.410 2.380 0 1 CEAF Oc1nc2nonc2nc1-c1ccc(Br)cc1 26836335 FOPJGUAKSYRXGF-UHFFFAOYSA-N 293.080 2.148 0 1 CEAF CC1(C)[C@@H](O)CC[C@]2(C)[C@@H]3C(=CC[C@@H]12)OC[C@H]3O 69481945 HPQSFRAFEPZICF-WVFFKWQOSA-N 252.354 2.085 0 1 CEAF biogenic,in-vitro COc1cccc(C[C@H]2CN(C3CCC3)CCO2)c1 20775367 NHZCMBPZOCPEAM-INIZCTEOSA-N 261.365 2.491 0 1 CEAF CC(=C[C@H](O)[C@@H](O)C(C)C)C1CCC(C)(NC=O)CC1 2356794218 HTNDEEKQVJYFCD-PYBGIAKNSA-N 283.412 2.005 0 1 CEAF CN(C)CCCC(=O)N1CCC[C@@H]1c1cccnc1 72832953 JSMLDRQMULJGNG-CQSZACIVSA-N 261.369 2.087 0 1 CEAF Cc1cccc2[n+]1[C@H]1[C@@H]3O[C@H](c4ccccc43)[C@@H]1[S@](=O)N2 195466285 ZPAVLTKGUPNJKP-MZGAPFDFSA-O 299.375 2.108 0 1 CEAF COc1cc(OC)c2nc(/C=C/C=C/C(=O)O)[nH]c2c1 587969712 VIWNTTVSVABWJC-GGWOSOGESA-N 274.276 2.234 0 1 CEAF COC(=O)c1cc2[nH]c([C@@](C)(O)C(C)C)nc2cc1OC 586887428 IATWNGNWRFJIPM-HNNXBMFYSA-N 292.335 2.222 0 1 CEAF c1sc2c(c1-c1nc3cnncc3[nH]1)CCOC2 587031815 MIMXLCIBRNBTLN-UHFFFAOYSA-N 258.306 2.154 0 1 CEAF Cn1cc(-c2ncc(-c3nc4cccnc4[nH]3)s2)cn1 587020753 ARSUTVIRNKZAIM-UHFFFAOYSA-N 282.332 2.482 0 1 CEAF C[C@@H]1C(=O)CC[C@@H]1Cc1nc2ccc(C(=N)N)cc2[nH]1 587963731 RMDDEVKMJJMZCG-DTWKUNHWSA-N 270.336 2.005 0 1 CEAF CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)CCN1CCOCC1)C2 143310748 HCUUOJPNLZSIOE-JJRVBVJISA-N 295.423 2.467 0 1 CEAF CCCOC(=O)NCCCC(=O)NCCc1ccccc1 1857568930 RVPGQKRVIYGOOV-UHFFFAOYSA-N 292.379 2.262 0 1 CEAF O[C@@H](c1nnc(-c2ccncc2)[nH]1)[C@H]1CC=CCC1 103176438 MULCOJZSXXNKSR-CMPLNLGQSA-N 256.309 2.256 0 1 CEAF CS(=O)(=O)Nc1ccc(-c2cccn3ccnc23)cc1 28763607 FDIYPNNAKVXCLI-UHFFFAOYSA-N 287.344 2.373 0 1 CEAF COC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@H]1c1ccccc1)[S@]2=O 101084625 AUZHDTDROMEYNY-ZSMSVSEMSA-N 278.373 2.243 0 1 CEAF OCCC[C@H]1Cc2ccc(Br)cc2CN1 28368965 ZUFSYXOGRAUASA-LBPRGKRZSA-N 270.170 2.236 0 1 CEAF Cc1[nH]nc2c1c(=O)n(CCCN)c1ccc(Cl)cc21 28957054 CHUXKSLQGDKINL-UHFFFAOYSA-N 290.754 2.188 0 1 CEAF CCN1C(=O)CC[C@@]1(O)c1cccc(C(F)(F)F)c1 26838100 ZZYOSARVKQOTEO-GFCCVEGCSA-N 273.254 2.493 0 1 CEAF CC[C@@H](C)CNc1nc(N2CCN(CC)CC2)ncc1C 82202009 FDYZGYBCZCXXTR-CYBMUJFWSA-N 291.443 2.385 0 1 CEAF CCCCCCc1cn(CCCc2c[nH]c(N)n2)nn1 43023554 NELROEFTJVLSKX-UHFFFAOYSA-N 276.388 2.339 0 1 CEAF CN1C(=O)C=C(Cl)[C@]1(O)c1ccc(Cl)cc1 224800143 WYSCBUBBOLXCDL-LLVKDONJSA-N 258.104 2.080 0 1 CEAF CC(C)c1[nH]nc2c1[C@H](c1ccc3c(c1)OCO3)NC2=O 199730405 FTQAQBBVCQTTCC-ZDUSSCGKSA-N 285.303 2.095 0 3 CEAF Oc1ncnc2[nH]c(-c3cncc(C(F)(F)F)c3)nc12 587115052 FIEVTNFSWNJUSF-UHFFFAOYSA-N 281.197 2.139 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)C[C@@H](C1CCCC1)C3 587562353 XZKSKSWVLXXFDN-VIFPVBQESA-N 271.320 2.341 0 1 CEAF COc1cncc(N)c1-c1nc2nccc(Cl)c2[nH]1 587252674 INPUDQDFEIBKNY-UHFFFAOYSA-N 275.699 2.264 0 1 CEAF CC[C@H](C)[C@@H]1CC(=O)Cc2nc3nc(O)nc(O)c3cc21 587561770 KSOQLYSSEIVMHX-CBAPKCEASA-N 287.319 2.081 0 1 CEAF O[C@H](c1nc2cc(Cl)cnc2[nH]1)C1CCOCC1 586914226 XNNVVTJJHHUSPE-JTQLQIEISA-N 267.716 2.071 0 1 CEAF Nc1cnc(-c2nc3c(cnc4ccccc43)[nH]2)nc1 587252643 GSWOAXAXIZBILA-UHFFFAOYSA-N 262.276 2.150 0 1 CEAF N[C@@]1(c2nc3cccnc3[nH]2)C[C@H]1c1ccccc1F 587156637 OOUKYBFTFXMQRB-BONVTDFDSA-N 268.295 2.439 0 1 CEAF COc1cc2nc(-c3c[nH]ccc3=N)[nH]c2cc1F 587249456 MGHWTOUQKONPTJ-UHFFFAOYSA-N 258.256 2.185 0 1 CEAF COc1cc(CCc2ccc(OC)c(OC)c2)oc(=O)c1 5918307 UACFBTNFAATILJ-UHFFFAOYSA-N 290.315 2.451 0 1 CEAF CCN=c1[nH]cc2c(=O)n(-c3ccc(CC)cc3)cc-2[nH]1 1857581024 ZIYYWGDCMBTTQN-UHFFFAOYSA-N 282.347 2.082 0 1 CEAF O=C(NC(=O)c1ccccc1)Nc1ccccc1O 813607 SFMJWYROIQWCDK-UHFFFAOYSA-N 256.261 2.354 0 3 CEAF COc1ccc2c3c1[nH]c(=O)n3C[C@H](C)N(C=C(C)C)C2 101564700 HMBQWGCHAFKAFZ-NSHDSACASA-N 287.363 2.466 0 1 CEAF CC(C)C[C@H]1CN(C(=O)C2CC2)[C@@H](CC(C)C)C(=O)N1 103267068 ORCPCQCWWHRAKU-KBPBESRZSA-N 280.412 2.184 0 1 CEAF CO[C@H]1CCCC[C@H]1N(C)c1ncnc2[nH]ccc12 66258539 OTBQMHJKIYHVOA-NEPJUHHUSA-N 260.341 2.352 0 1 CEAF CCCCCCNc1cc(-c2nc(N)n[nH]2)ccn1 29396534 FINXEWKSMQFLAY-UHFFFAOYSA-N 260.345 2.441 0 1 CEAF Fc1cccc([C@@]2(CN3CCCO3)CCOC2)c1 20149254 HBGFFCTVOXVKSZ-CQSZACIVSA-N 251.301 2.121 0 1 CEAF Cc1cc(=O)n2nc(COc3ccccc3C)sc2n1 66259289 SYGYNZKBQXEZHX-UHFFFAOYSA-N 287.344 2.347 0 1 CEAF C[C@@H]1C[C@H](O)C[C@]2(C)CC[C@@H](C(C)(C)O)C[C@]12O 2356788641 CFNLMYJYPCJECU-MUGBGTHKSA-N 256.386 2.086 0 1 CEAF CC(=O)O[C@@H]1CC=C2[C@H](O)CC[C@H](C)[C@@]2(C)[C@H]1C(C)=O 2356802342 SCQSPUZVVMSPML-LKGZJPOGSA-N 280.364 2.251 0 1 CEAF CC(C)CN(C[C@H](O)[C@@H](N)CC1CCCCC1)C(=O)O 34930457 AXBVZKHUXGSFMA-KBPBESRZSA-N 286.416 2.281 0 1 CEAF in-vitro CCCCCn1cc(C(=O)NC(C)C)c(=O)cc1C 95552248 QTVOGNJQEBJVQV-UHFFFAOYSA-N 264.369 2.485 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1nccn1C)O2 587389704 IRJZICIWBJYJAC-HNNXBMFYSA-N 271.320 2.191 0 1 CEAF O=C(Cc1ccccn1)n1ncc2ccc(Cl)cc2c1=O 587652380 QFAQOQZOLNORRH-UHFFFAOYSA-N 299.717 2.328 0 1 CEAF NC1CCC(c2nc3ccc([C@@H](N)N=O)cc3[nH]2)CC1 587256911 UWMNXJAXSNHZFX-RHYVWVDMSA-N 273.340 2.272 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CN)(c1cccs1)O2 587411548 DEHGJIPHXNDQLQ-OAHLLOKOSA-N 288.372 2.458 0 1 CEAF N[C@@H]1CC[C@H](c2nc3cc(Br)ncc3[nH]2)C1 587247323 YUUXXLIDNBFUQX-NKWVEPMBSA-N 281.157 2.315 0 1 CEAF CC[C@H]1OCCC[C@H]1c1nc2ccc(C(=O)OC)nc2[nH]1 586914559 WMHPUACZTMJYSV-BXKDBHETSA-N 289.335 2.417 0 1 CEAF Nc1c(F)cc(-c2nc3c(N)ccnc3[nH]2)cc1F 587134519 IJGZTYOZHLCLDY-UHFFFAOYSA-N 261.235 2.068 0 1 CEAF Cc1nccc2[nH]c(CSc3cccc[n+]3[O-])nc12 586968420 DKCKCHUJXBRWML-UHFFFAOYSA-N 272.333 2.192 0 1 CEAF COC(=O)[C@@H](C(C)=O)c1cc2c3c(cccc3n1)CC2 587214772 ULFFVLMNAVHPOG-AWEZNQCLSA-N 269.300 2.179 0 1 CEAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](C(=O)O)N1 587828004 NGTROGIIHMABAX-GPXNAGAYSA-N 288.116 2.248 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnn(C)c1C)O2 587391058 KIHXJJRXIVJFOQ-CQSZACIVSA-N 271.320 2.326 0 1 CEAF CCCNc1ncnc2c1cnn2C[C@@H](O)c1ccccc1 13682875 SDPUTSOAEVCZBS-CQSZACIVSA-N 297.362 2.382 0 1 CEAF CC[C@@H]1Sc2ccccc2N(CC(=O)NC2CC2)C1=O 219937 CBLVOFHIHMDDAP-LBPRGKRZSA-N 290.388 2.183 0 3 CEAF Cn1c(C(=O)N2CCCC2)cc2c(=O)[nH]c3ccccc3c21 429720 HMIALWGNNMMLRY-UHFFFAOYSA-N 295.342 2.256 0 1 CEAF COc1ccccc1CC(=O)Nc1sccc1C(N)=O 2628294 MCTCPSJGOIOAAB-UHFFFAOYSA-N 290.344 2.037 0 1 CEAF CCC[C@H](O)C1=C(Br)C(=CCl)OC1=O 2356392982 VXUYDUOMEUFAII-YFKPBYRVSA-N 281.533 2.433 0 1 CEAF Cc1cc(C)cc(OC[C@@H](O)CN2C[C@H](C)O[C@@H](C)C2)c1 104324542 RBTQZJCHJLPEED-JYJNAYRXSA-N 293.407 2.152 0 1 CEAF CC(=O)Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2 100393684 KZJSFIXQWRHEAE-QPEQYQDCSA-N 267.288 2.466 0 1 CEAF CCCCCC(=O)O[C@@H]1C[C@H]2C[C@@H](OC(C)=O)[C@@H](C1)N2C 28523599 LOYVNQOEXPLQAF-GBJTYRQASA-N 297.395 2.277 0 1 CEAF Cc1cc(=O)sc2c3c(ccc12)OC(C)(C)[C@H](O)[C@@H]3O 26988965 SKWQLZZFMFHPEQ-TZMCWYRMSA-N 292.356 2.135 0 1 CEAF O=c1[nH]cnc2c1ncn2[C@H]1CCCc2ccccc21 26019012 WMJRQAGCTBOIEF-LBPRGKRZSA-N 266.304 2.045 0 1 CEAF CCCCCC[S@@](=O)Cc1cc(=O)c(O)co1 64503588 JJUXBNLPFGEFQH-KRWDZBQOSA-N 258.339 2.174 0 1 CEAF COc1cc(O)c(C(=O)Cc2ccc(O)cc2)cc1O 64550023 WOSWPKUODCXNOV-UHFFFAOYSA-N 274.272 2.237 0 1 CEAF COC(=O)C=CC=C[C@@H](O)CC=CCCC[C@@H](C)OC=O 2356676401 SLCLUHMKZHGNPF-CABCVRRESA-N 296.363 2.311 0 1 CEAF CC[C@]1(C)[C@H](O)C[C@]2(O)C[C@]3(O)CC(C)(C)C[C@H]3[C@@]21C 2356767949 IXVKWSDPCDANJZ-RILBPXLRSA-N 282.424 2.476 0 1 CEAF COc1cc(OC)c(C(=O)CN2CCCCC2)c(OC)c1 36181464 CCVDOHJVIBQZEV-UHFFFAOYSA-N 293.363 2.381 0 1 CEAF Nc1nc2c(c(N3CCCC3)n1)CCc1ccccc1-2 73220887 XVWYCVZRDHJLTR-UHFFFAOYSA-N 266.348 2.425 0 1 CEAF C[C@@H]1[C@@H](O)O[C@H]2CCC3=C[C@H](O)C[C@H](C)[C@@]3(C)[C@H]21 136660735 TTXJNGFMQRHAHH-VGMXYMGMSA-N 252.354 2.083 0 1 CEAF NCCn1c(C2CCCCC2)nc2cc(C(N)=O)ccc21 473121560 PTYYLKYBWXHUAG-UHFFFAOYSA-N 286.379 2.142 0 1 CEAF CC(=O)N1CCCn2cc(COc3ccccc3)nc21 473146745 CYLJLTMYNJWVRW-UHFFFAOYSA-N 271.320 2.219 0 1 CEAF c1coc(CN2CCO[C@@H]3[C@@H](OCC4CC4)CC[C@@H]32)c1 299843554 UBIFZTWCQXEPKP-JYJNAYRXSA-N 277.364 2.438 0 1 CEAF Cc1nc(C)c(Cc2nc3c(N)ccnc3[nH]2)s1 587011648 LYKSKIKXNLEVLF-UHFFFAOYSA-N 259.338 2.204 0 1 CEAF N=c1[nH]ccc2nc(-c3cnc4c(F)cccc4c3N)[nH]c12 587176284 JPYKRXGLJOAIIP-UHFFFAOYSA-N 294.293 2.307 0 1 CEAF COc1cc2c3c(c1)O[C@@H]([C@H]1CCCOC1)[C@@H](C2)C3=O 587454637 VECQYLPXJAMOLD-HCYDYPBKSA-N 274.316 2.238 0 1 CEAF Cc1cc(-c2ccc3c(O)nc(O)nc3n2)cc(C)c1O 587560787 KQVBUMYTHDZRIM-UHFFFAOYSA-N 283.287 2.425 0 1 CEAF N=C(N)c1ccc(NCc2nc3ccccc3[nH]2)cc1 59551607 MAJHTLSEWVGZNC-UHFFFAOYSA-N 265.320 2.459 0 1 CEAF C[C@H](O)Cc1nsc(Nc2ccc(F)cc2)n1 82052299 TVIXFMQXASIETN-ZETCQYMHSA-N 253.302 2.344 0 1 CEAF C[C@@]1(c2cc(O)ccc2N)NCCc2c(C(=O)O)cccc21 963119434 FBNGFQIMRPZUNO-QGZVFWFLSA-N 298.342 2.082 0 1 CEAF O=C(CCCCCc1cccc(O)c1)N1CCOC1=O 1857645103 PVGUWYODWOUGRT-UHFFFAOYSA-N 277.320 2.474 0 1 CEAF CO[C@@]12CC3=CCC[C@H](C)[C@@]3(C)[C@H](O)C1=C(C)C(=O)O2 13486015 QYKAPTRHKXPUBL-CZLJMHDISA-N 278.348 2.330 0 1 CEAF biogenic,in-vitro CC[C@@H](C)[C@H](O)C(=O)NCCc1c[nH]c2ccccc12 14824022 JOTAOFMUQJKRMS-ABAIWWIYSA-N 274.364 2.234 0 1 CEAF COc1ccc(/C=C\NC(=O)c2cccnc2)c(OC)c1 15119346 OXXAVEWPQAMVRR-CLFYSBASSA-N 284.315 2.500 0 1 CEAF Cc1ccccc1-c1noc2ncnc(NCCCO)c12 15727147 ZFORRDCEINOCAY-UHFFFAOYSA-N 284.319 2.388 0 1 CEAF CCO[C@@H](c1cc(OC)c(OC)cc1OC)[C@@H](C)O 1857644500 YHMXXWPCCYKAQZ-YMTOWFKASA-N 270.325 2.171 0 1 CEAF CNS(=O)(=O)c1ccccc1-c1ccc(OC)cc1 1250558186 YTLNULQBXQXBBE-UHFFFAOYSA-N 277.345 2.270 0 1 CEAF C[C@H](O)c1nc(N)nc(N)c1-c1ccc(Cl)cc1 1866166 VMTXSFLRFPNZIM-LURJTMIESA-N 264.716 2.015 0 1 CEAF COc1cc(CO)c2c(O)c3c(cc2c1)[C@@H](O)CCC3=O 2356322924 DKPGANMRWDTVJP-LBPRGKRZSA-N 288.299 2.056 0 1 CEAF Cc1nc(C)c(Cn2nnc3ccccc32)nc1C 103300813 MJRAWYPJCBHSJB-UHFFFAOYSA-N 253.309 2.195 0 1 CEAF CN1C[C@]2(CCN3CCc4ccccc4[C@@H]3C2)OC1=O 29223329 NZRDKUXDRJRGKA-GOEBONIOSA-N 272.348 2.200 0 1 CEAF O=S1(=O)C=Cc2cc(Br)ccc2O1 59331059 BYPOCOXKCSGRRI-UHFFFAOYSA-N 261.096 2.142 0 1 CEAF CN1C=NS(=O)(=O)c2c(Cl)sc(Cl)c21 103276805 MXELEKKFYSRLOM-UHFFFAOYSA-N 271.150 2.222 0 1 CEAF CCOC(=O)[C@]1(C)CCCCN1C(=O)c1ccco1 61928696 HMACHIKVKMRDOI-AWEZNQCLSA-N 265.309 2.228 0 3 CEAF Cc1ccc(CN2CCc3c(C)nc4ncnn4c32)cc1 28008459 PJXXCDPSXVODME-UHFFFAOYSA-N 279.347 2.304 0 1 CEAF C[C@@H]1C(=O)O[C@@H]2CC3=C[C@H](O)C[C@H](C)[C@@]3(C)C[C@@H]12 2356562609 XZQRUWPDGTZJEB-SCPRDEAVSA-N 250.338 2.291 0 1 CEAF COc1ccc(Cl)c2c1C[C@H]1[C@@H](C2)OCCN1C 40498312 CWLSAPHNLUTFMV-GXTWGEPZSA-N 267.756 2.146 0 1 CEAF COc1ccc(CCNC(=O)c2cc3ccccn3n2)cc1 40785778 WTOSBNCMFOQVIA-UHFFFAOYSA-N 295.342 2.315 0 3 CEAF CCOC(=O)C[C@@](O)(c1[nH]c(C)cc1C)C(F)(F)F 40916324 JXCZTWRGVDJILF-LLVKDONJSA-N 279.258 2.335 0 1 CEAF CN1C[C@@](C)(O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 238758659 PYBBWVXSIFAQEZ-XPKDYRNWSA-N 256.349 2.263 0 1 CEAF N#Cc1ccc(CC(=O)N[C@@H]2CCOc3ncccc32)cc1 146619228 RKVNEUPHVZPIOM-OAHLLOKOSA-N 293.326 2.136 0 1 CEAF O=C1C[C@@H](c2noc3ccccc23)C(=O)N1c1cccnc1 299827455 JQNPXUDMHRYRAS-LBPRGKRZSA-N 293.282 2.270 0 1 CEAF C[C@H]1CC(=O)N([C@H](C)C(=O)Nc2cccc(Cl)c2)C1=O 653840681 HMHBAUOPUSSAQU-DTWKUNHWSA-N 294.738 2.062 0 1 CEAF N[C@H](c1nc2cnccc2[nH]1)c1ccc(F)cc1F 587150540 MCNOGWBIVVVVKF-LBPRGKRZSA-N 260.247 2.284 0 1 CEAF Cc1cc2[nH]c(Cc3ccc(C(=O)O)cc3N)nc2c(C)n1 587250184 PVWFACCTXHISIP-UHFFFAOYSA-N 296.330 2.446 0 1 CEAF C[C@H](c1nc2c(Cl)ncnc2[nH]1)n1cc(Cl)cn1 587079707 MJZVNXPBMNLSOD-RXMQYKEDSA-N 283.122 2.466 0 1 CEAF CC(C)(SCc1nc2ccc(C(=O)O)cc2[nH]1)C(=O)O 586958873 HNFDUDOEBONWRE-UHFFFAOYSA-N 294.332 2.358 0 1 CEAF C[C@]1(c2nc3cnncc3[nH]2)Cc2ccc(F)cc2C(=O)O1 587173912 KVTLEHNXWQOGLI-OAHLLOKOSA-N 298.277 2.120 0 1 CEAF CC(C)(C)OC(=O)C[C@@]12CCCC[C@H]1NC(=O)O2 12472888 KTWGVHFTXVIIAD-RNCFNFMXSA-N 255.314 2.139 0 3 CEAF CC(=O)OC/C(=C\[C@H]1C=C(CO)CC[C@@H]1C(C)C)C(=O)O 1857556480 BTCRLEWCNSALFZ-ZWJJSVNDSA-N 296.363 2.161 0 1 CEAF Cc1ccc(Cl)cc1-n1c(S)nc2n[nH]cc2c1=O 6846538 PGPYSDIYWJSYMM-UHFFFAOYSA-N 292.751 2.359 0 1 CEAF COc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)O)cc1 100808837 RVWGVVNUECLEFH-MHWZDGSBSA-N 287.315 2.157 0 1 CEAF CC1(C)CC[C@H](O)[C@](C)(O)[C@@]12CC=C(C(=O)O)CC2 2356802380 SDNWZZJEAPSZDC-TUKIKUTGSA-N 268.353 2.100 0 1 CEAF COC1=C2C[C@H](C(C)(C)O)O[C@H]2N(C)c2ccc(O)cc21 2356829120 IVBPTOHQSZRGAH-UKRRQHHQSA-N 291.347 2.085 0 1 CEAF Cc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21 35272945 KLRMJWTUNWLVEF-JTQLQIEISA-N 270.254 2.114 0 1 CEAF CNc1cc(N2CCN(C)CC2)nc2ccccc12 95554963 VDFLDQVKOMEZEL-UHFFFAOYSA-N 256.353 2.028 0 1 CEAF CO[C@@H]1C2=C(C)C(=O)O[C@@H]2C[C@@H]2CC[C@H](O)[C@@H](C)[C@@]21C 257499926 OBOOZVIHEDVWHF-WVKOPZFISA-N 280.364 2.060 0 1 CEAF endogenous,in-man Oc1nncc2nc(Cc3c[nH]c4ccc(F)cc34)[nH]c12 587175699 YZERFVLPJIANQA-UHFFFAOYSA-N 283.266 2.270 0 1 CEAF OCc1cccc([C@H]2NCCc3cccc(Cl)c32)n1 963381019 NMUQCFGGYMHUBU-OAHLLOKOSA-N 274.751 2.462 0 1 CEAF c1ccn2c3c(nc2c1)CCN[C@]31CCOC2(CCC2)C1 962986228 RJCNOODBVXWEAJ-KRWDZBQOSA-N 283.375 2.408 0 1 CEAF O=C(O)c1cc(NCc2cccs2)cc(C(=O)O)n1 1772582526 RSRMIGDXDPHCTD-UHFFFAOYSA-N 278.289 2.152 0 1 CEAF Nc1nc(N)c2c3c(cnc2n1)C[C@H](c1ccccc1)CC3 5974681 RWUPGPLQDZWOTO-LLVKDONJSA-N 291.358 2.462 0 1 CEAF CC(=O)/N=c1\sccn1C[C@H](O)c1ccc(C)c(C)c1 169314200 LRALGMARSAKDNH-DQHOPXMZSA-N 290.388 2.347 0 1 CEAF CCCCOCNC(=O)c1cc(Br)c[nH]1 200769404 AKHPVUGVAUADKM-UHFFFAOYSA-N 275.146 2.281 0 1 CEAF CCOC(=O)c1cccc2c3c([nH]c12)[C@@H](C(N)=O)CCC3 178932 YVLICRHZPQVSSK-NSHDSACASA-N 286.331 2.250 0 1 CEAF COc1ccc2c(c1)C=C(C(C)(C)C)NS2(=O)=O 1623837 AHZHQTOOJVAMJU-UHFFFAOYSA-N 267.350 2.374 0 1 CEAF COc1ccc(-c2ncnn2-c2ccncc2)cc1 4007908 NSGLHODHXQTYAR-UHFFFAOYSA-N 252.277 2.338 0 1 CEAF CNCC[C@@H](c1ccc2cc(OC)ccc2c1)n1ncnn1 58591076 PCXZFUGPNRGVAN-INIZCTEOSA-N 297.362 2.034 0 1 CEAF CC(=O)c1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)O)c1 100826211 GGPGPPJSEUIRJU-GBOPCIDUSA-N 299.326 2.351 0 1 CEAF C[C@H]1SC(=O)[C@@H]2N(C1=O)C(C)(C)SC2(C)C 27880127 CEZPOFIGLMNQMP-RQJHMYQMSA-N 259.396 2.107 0 1 CEAF Oc1ccc(O)c(COCc2cc(O)ccc2O)c1 29041866 GVXQAQDFTPTJMX-UHFFFAOYSA-N 262.261 2.226 0 1 CEAF COc1ccccc1OC(=O)c1ccc(NC(=N)N)cc1 27561484 DPXQMHQTGAAOQB-UHFFFAOYSA-N 285.303 2.220 0 1 CEAF COC(=O)c1cc2c3cccnc3n(C)c2c(C)n1 28867789 VRTHRXOVICVFGI-UHFFFAOYSA-N 255.277 2.217 0 1 CEAF COC1=C(C[C@@H](O)C(C)(C)O)CN(C)c2ccccc21 2356681571 YOGGISXLFKQUMB-CQSZACIVSA-N 277.364 2.016 0 1 CEAF CC1(C)CC(=O)C[C@@H]2C(=O)C[C@@H]3C[C@]21C=C[C@@]3(C)O 2356856704 SCURMSPQPRGQHJ-QTDMDRALSA-N 262.349 2.278 0 1 CEAF CC(C)NC(=S)Nc1ccc2c(c1)S(=O)(=O)C=C2 33690797 AQFLTCSHTFXEBO-UHFFFAOYSA-N 282.390 2.139 0 1 CEAF O=C(Nc1nonc1NC(=O)C1CCCC1)C1CCCC1 45339155 TUXJHRSJSRTGMO-UHFFFAOYSA-N 292.339 2.327 0 1 CEAF c1ccc(-c2cnc(NCN3CCCCC3)nn2)cc1 49037178 CIHHOYYZRDWTEL-UHFFFAOYSA-N 269.352 2.394 0 1 CEAF CCn1nnc(CCc2ccc(N3CCCC3)cc2)n1 95665643 ZJABRUJQFWKBIB-UHFFFAOYSA-N 271.368 2.078 0 1 CEAF CC1=CC[C@@H]2[C@H]1[C@H]1OC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)O 140206472 CWACFPQPFUIHTR-MRWSCNBVSA-N 250.338 2.291 0 1 CEAF c1cncc(O[C@@H]2CC[C@@H]3[C@H]2OCCN3C2CCC2)c1 299843068 LTAYJRNCKHPMIG-BZUAXINKSA-N 274.364 2.245 0 1 CEAF C[C@@H](O)Cc1nc2c(Cl)c(Br)cnc2[nH]1 586889692 LHOVMNGNDUSMOV-SCSAIBSYSA-N 290.548 2.297 0 1 CEAF COC(=O)C[C@@H](C)[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443323 OKJKZWJRTRTXIN-USXXWEHASA-N 290.315 2.010 0 1 CEAF COc1cc2c3c(c1)O[C@@]1(CCCc4n[nH]cc41)[C@@H](C2)C3=O 587441246 SADWTIVQIKXGQU-GTNSWQLSSA-N 296.326 2.398 0 1 CEAF Fc1cncc(Cl)c1Cc1nc2cnncc2[nH]1 587175368 BUSYPSIQMVXETI-UHFFFAOYSA-N 263.663 2.131 0 1 CEAF O=C(c1ccccn1)n1ncc2ccc(Cl)cc2c1=O 587652672 YIAWOCGEDZCHPZ-UHFFFAOYSA-N 285.690 2.133 0 1 CEAF CNc1nc(Nc2ccc(F)c(F)c2)nc2c1cnn2C 1772575129 KMLIWRDUBJRFNV-UHFFFAOYSA-N 290.277 2.427 0 1 CEAF COc1cc2c(cc1O)C(C(=O)c1cccc(O)c1)=NCC2 13382944 POZKGFNPXIGAIN-UHFFFAOYSA-N 297.310 2.335 0 1 CEAF Cc1nn(C)c2ncc(C(N)=O)c(Nc3ccccc3)c12 13588199 KHBZAHNRQJPBQK-UHFFFAOYSA-N 281.319 2.119 0 1 CEAF CN(O)C(=O)NCSc1nc2ccccc2s1 13650912 LBOOLBFFAHHFCJ-UHFFFAOYSA-N 269.351 2.377 0 1 CEAF CCOc1nccc(Nc2ccccc2C(=O)O)n1 14960228 KGTHZRWUXSJEFK-UHFFFAOYSA-N 259.265 2.317 0 1 CEAF Fc1cccc(CN[C@@]23O[C@H]4[C@@H]5[C@@H]6[C@H]([C@@H]7C[C@@H]6[C@@H]4[C@@H]72)[C@@H]53)c1 169315801 BKYSPAJPVPEZOE-RHYQTXFUSA-N 283.346 2.398 0 1 CEAF Cc1cc(C)c(/C(O)=C/C2=NCCNC2=O)c(C)c1 103523945 XCVGRXPIYDDJQZ-JYRVWZFOSA-N 258.321 2.082 0 1 CEAF O=c1c(-c2ccc(F)cc2)ccc2n1C[C@@H]1CNC[C@@H]2C1 101085506 SYZZNDUHVRATSW-AAEUAGOBSA-N 284.334 2.361 0 1 CEAF O=c1[nH]c2cc(CN3CCCC3)ccc2c2c1CCCN2 118734047 UKEYGRHQVLCOHV-UHFFFAOYSA-N 283.375 2.482 0 1 CEAF CC1(C)C[C@@](C)(C(N)=O)c2cn(-c3ccccc3)c(CO)c21 28091285 IUPCXAZMGZZBAF-GOSISDBHSA-N 298.386 2.394 0 1 CEAF COCCNc1nccc2[nH]c(-c3cccc(O)c3)nc12 74386349 YVBFVRSULLFWDQ-UHFFFAOYSA-N 284.319 2.389 0 1 CEAF CC(=O)Nc1cc(F)c(C(=O)O)cc1NC(=O)C(C)C 42963071 VQVLXOSWRPZJMS-UHFFFAOYSA-N 282.271 2.077 0 1 CEAF CCC[C@H](C)c1cc(=O)n(C(=O)N2CCCC2)o1 299869556 UYZRVMGFTUBATK-JTQLQIEISA-N 252.314 2.409 0 1 CEAF CCOC(=O)c1c(C)[nH]c2ccc(OCCCN)cc12 653720441 DWSOJTDRHRJZPD-UHFFFAOYSA-N 276.336 2.381 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](COC1CCOCC1)O2 587412658 NUEVASJSEXOSQC-LBPRGKRZSA-N 291.347 2.107 0 1 CEAF CC(C)[C@](C)(O)c1nc2cc(C(=O)O)c(F)cc2[nH]1 586891730 VBLGMPGOLHZAJK-ZDUSSCGKSA-N 266.272 2.264 0 1 CEAF Cc1ccc([C@H](C)[C@H](O)c2nc3c(N)ncnc3[nH]2)cc1 586888470 KKPUYUGVZGYOMY-CABZTGNLSA-N 283.335 2.081 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@H]1NC=Cn3cccc31)O2 587393530 INSLRSMZOHPVBZ-HOTGVXAUSA-N 295.342 2.485 0 1 CEAF N[C@H](Cc1cscn1)c1nc2cccc(F)c2[nH]1 587029137 IOFHHCFKCVFMJX-SECBINFHSA-N 262.313 2.401 0 1 CEAF CC(C)(C)c1cccc2nc([C@@H](N)CP(=O)(O)O)[nH]c12 586921370 DKRBBWWGEBYBSQ-VIFPVBQESA-N 297.295 2.038 0 1 CEAF CCOC(=O)Cc1ccc2nc(-c3c[nH]ccc3=N)[nH]c2c1 587249432 MBESDZYLGYETHZ-UHFFFAOYSA-N 296.330 2.143 0 1 CEAF COC(=O)c1ccc2nc([C@@H](N)C(C)(C)C)[nH]c2c1 587258782 KDZPAMNWCMXYLH-LLVKDONJSA-N 261.325 2.395 0 1 CEAF NCc1cccc(-c2nc3ccc([C@@H](N)N=O)cc3[nH]2)c1 587246068 BTXMFQBQAMLYDB-AWEZNQCLSA-N 281.319 2.412 0 1 CEAF C[C@@H](Oc1ccc(F)cc1)c1nc2c(N)ncnc2[nH]1 587168034 DDIVVVZDCXZLRC-SSDOTTSWSA-N 273.271 2.214 0 1 CEAF Nc1ncc([C@H]2c3ccc(F)cc3C[C@H]3CCCN32)cn1 963113615 VCANJZQDUNRTPM-HIFRSBDPSA-N 284.338 2.308 0 1 CEAF Cc1cnc([C@]2(C)NCCc3c2c(C(C)C)nn3C)c(C)n1 962910420 MZTJFDPCSYPIBT-QGZVFWFLSA-N 299.422 2.360 0 1 CEAF COc1ccc2cnc3c(C(=O)OC(C)C)cnn3c2c1 1772622783 WWZGDECFXKYOOC-UHFFFAOYSA-N 285.303 2.456 0 1 CEAF O=C(O)C(=O)CC(=O)C(c1ccccc1)c1ccccc1 13531935 JOCHGVOUYRAZGQ-UHFFFAOYSA-N 282.295 2.431 0 1 CEAF COC(=O)[C@]1(C(C)C)OC(=O)/C(=C/c2ccccc2)O1 205487402 WOLRXTMBZKSHDQ-LMRWQKIVSA-N 276.288 2.126 0 1 CEAF CC(C=CC1CC1)=C[C@@H]1[C@H](O)[C@@](C)(O)[C@@H]2CCCCN21 2356334124 ABNQIBOOQKGLRG-QZWWFDLISA-N 277.408 2.248 0 1 CEAF CC(=O)NCCNc1ncncc1-c1ccccc1C 4264525 RHKDIBLCCCXJOM-UHFFFAOYSA-N 270.336 2.000 0 1 CEAF COC(=O)C(C)=CCc1cc2ccc(O)cc2oc1=O 2356423596 HGGHSLWURIOHDI-UHFFFAOYSA-N 274.272 2.160 0 1 CEAF COc1cc([S@](C)=O)sc1-c1nc2ccncc2[nH]1 4626796 OPVNYEWQDOJEHB-LJQANCHMSA-N 293.373 2.432 0 1 CEAF investigational CN1[C@@H]2CC[C@@H]1[C@H](C(N)=O)[C@H](c1ccc(Cl)cc1)C2 100728363 RXHGLHSLIXXQJE-XJFOESAGSA-N 278.783 2.392 0 1 CEAF NC(=O)c1cccc2c(NCc3ccccc3)ncnc12 114346615 SLZGHLVKUFSFBL-UHFFFAOYSA-N 278.315 2.341 0 1 CEAF OC[C@@H]1C[C@@H]2COCN3CCC[C@]4(CCCC[C@@H]14)[C@H]23 2356768819 RXMOFQMQVNFTLE-QRJUGERDSA-N 265.397 2.244 0 1 CEAF CCNC(=O)[C@]1(C)CCCN(C(=O)c2sccc2C)C1 61904472 UPCDDKFSJQGVGV-OAHLLOKOSA-N 294.420 2.435 0 3 CEAF CC=CC=C[C@H]1OC(=O)C(CCC(=O)O)=C[C@H]1C 2356827217 HOICLNORVYVWEJ-ZYHUDNBSSA-N 250.294 2.471 0 1 CEAF CN(C)C(Oc1c(F)c(F)c(F)c(F)c1F)N(C)C 2356864018 VKEYCLRVBFCOCE-UHFFFAOYSA-N 284.228 2.168 0 1 CEAF C[C@](N)(CO)C(=O)Nc1ccc(Oc2ccccc2)cc1 40402945 SXDHMBGHFLDSDV-INIZCTEOSA-N 286.331 2.127 0 1 CEAF c1csc(-c2cn([C@H]3CN4CCC3CC4)nn2)c1 220736235 RLSJCSATASWUOZ-LBPRGKRZSA-N 260.366 2.273 0 1 CEAF C[C@@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(c34)[C@@H]2[C@H]1O 95635912 JUXRVSRUBIFVKE-HJJSQFDVSA-N 256.349 2.119 0 1 CEAF endogenous,in-man C[C@@H]1C(=O)CC[C@H]1Cc1nc2c(Cl)ncnc2[nH]1 587960861 CGXDDEPPMOVUIH-BQBZGAKWSA-N 264.716 2.164 0 1 CEAF CCC1([C@H]2CC(=O)c3cc(C)cc(N)c3O2)COC1 587413139 QBKWVBAFYFAHBZ-CYBMUJFWSA-N 261.321 2.338 0 1 CEAF Cc1c(Cl)ccc2nc(CC3OCCO3)[nH]c12 586907069 CPPKBQUNEZUWHD-UHFFFAOYSA-N 252.701 2.440 0 1 CEAF N=c1[nH]c2nc(COc3ccc(F)cc3)nc-2c(Cl)[nH]1 587168342 GKAGIORCYNXRSI-UHFFFAOYSA-N 293.689 2.089 0 1 CEAF Oc1nc(O)c2ccc(-c3cc(F)cc(F)c3)nc2n1 587368113 IBUDOQICOFVAFQ-UHFFFAOYSA-N 275.214 2.381 0 1 CEAF O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OCCN3 14967258 HCKPGGWJHITMIS-UHFFFAOYSA-N 270.210 2.351 0 1 CEAF c1ccc2c(c1)OC[C@@](C1=NCCN1)(C1CCCC1)O2 26004477 KOJFJNVDBMKHLS-INIZCTEOSA-N 272.348 2.389 0 1 CEAF CC(=O)O[C@@H]1C[C@](C)(O)[C@@H]2CC[C@](C)(O)[C@@H]2[C@@H]2[C@@H]1C2(C)C 2356439128 FQCJJEQOIMCROA-CYNYUDKRSA-N 296.407 2.122 0 1 CEAF Fc1cccc(CCN[C@]23O[C@@H]4[C@H]5[C@H]6C[C@H]([C@@H]7[C@H]6[C@@H]4[C@@H]72)[C@H]53)c1 101309741 CWYDYWFZPBTTIM-RLZJJCBHSA-N 297.373 2.441 0 1 CEAF O=c1[nH]c2cc3nc(-c4ccncc4)[nH]c3cc2o1 29308348 NAZYMYGQJWGXCX-UHFFFAOYSA-N 252.233 2.059 0 1 CEAF O[C@H]1c2cc(Cl)ccc2OC[C@@H]1n1ccnc1 27332183 ZDSBZDKEOGSOHL-JQWIXIFHSA-N 250.685 2.204 0 1 CEAF CCCCCNc1cc(CCO)nc(SC)n1 28653490 CRVREOJDCZRDOV-UHFFFAOYSA-N 255.387 2.335 0 1 CEAF COc1cccc(S(=O)(=O)n2ccc3ncccc32)c1 42990010 AUCWWKXJZLSWGC-UHFFFAOYSA-N 288.328 2.282 0 1 CEAF O=S(=O)(O)/C=C/c1cc(Br)ccc1O 98209466 UHSWOANMCMMEKU-ONEGZZNKSA-N 279.111 2.013 0 1 CEAF in-vitro Oc1nc(O)c2cc3c(nc2n1)CCC[C@@H]3c1cccnc1 587554208 GGVYKRGSSYZZCN-SNVBAGLBSA-N 294.314 2.299 0 1 CEAF Nc1ncc(Cl)nc1-c1nc2c(Cl)ccnc2[nH]1 587088134 SNOOSERFYWRZDD-UHFFFAOYSA-N 281.106 2.304 0 1 CEAF COc1ccc([C@H](O)[C@H](C)c2nc3cc[nH]c(=N)c3[nH]2)cc1 587934681 DTVHXZFWTTUDRR-LKFCYVNXSA-N 298.346 2.216 0 1 CEAF C[C@]1(c2nc3ncc[nH]c-3n2)C=C(c2ccccc2F)NO1 587156470 NSVYMMCYKMGXNP-OAHLLOKOSA-N 297.293 2.235 0 1 CEAF COc1nccc2nc([C@@]3(N)C[C@H]3c3ccccc3F)[nH]c12 587153836 AMPAUFSCOGNNSF-MGPLVRAMSA-N 298.321 2.447 0 1 CEAF C[C@@]1(c2nc3cncnc3[nH]2)Cc2ccc(F)cc2C(=O)O1 587174444 PMOBMNXJHBAIPW-HNNXBMFYSA-N 298.277 2.120 0 1 CEAF CC[C@]1([C@@H](F)C(=O)OC)CC(=O)c2cc(C)cc(N)c2O1 587382201 KDJGFAZKLHOXBD-DZGCQCFKSA-N 295.310 2.202 0 1 CEAF CCC(=O)[C@@H](C)SC(=S)NCCCC[S@@](C)=O 1857652798 HWPLHKVUHNSEMX-VVVCHXIZSA-N 295.495 2.120 0 1 CEAF O=C(NCc1ccccc1)[C@H]1CCCN1C(=O)C1=CCCC1 28648682 OFYBMDPUFRBFOA-MRXNPFEDSA-N 298.386 2.404 0 1 CEAF CC(C)(O)c1n[nH]c(-c2cccc(C(F)(F)F)c2)nc1=O 27555363 CXLAQDYDZCJFEI-UHFFFAOYSA-N 299.252 2.078 0 1 CEAF CC[C@@H](C(N)=O)N1C[C@H](c2cccc(N=[N+]=[N-])c2)CC1=O 137372793 HJTWBNCCSFVTLK-PWSUYJOCSA-N 287.323 2.208 0 1 CEAF CC(=O)c1cccc(-n2nnc3c(Cl)nc(C)nc32)c1 45300911 QJUDKUQJPNLDDM-UHFFFAOYSA-N 287.710 2.375 0 1 CEAF CN1c2ccccc2[C@]2(O)C(=O)[C@]1(C)[C@H]1CCC=C[C@H]12 195383006 FEFNMFNVMZYPEE-LZDSYCOUSA-N 269.344 2.248 0 1 CEAF COC(=O)[C@]1(Cc2ccccc2)CC(=O)OC1(C)C 142752302 IUZCCYCXUCJXTE-HNNXBMFYSA-N 262.305 2.114 0 1 CEAF Oc1nc(O)c2ccc(-c3cccc4c3NCCC4)nc2n1 587555615 QLUQFIBDQFGFEY-UHFFFAOYSA-N 294.314 2.461 0 1 CEAF Cc1c(NC(N)=O)cccc1-c1nc2cccnc2[nH]1 587239496 POYPYNLHURXPRF-UHFFFAOYSA-N 267.292 2.424 0 1 CEAF CN[C@@H](c1cccnc1)c1nc2cccc(F)c2[nH]1 587220901 DJCRVQBFUQDINW-LBPRGKRZSA-N 256.284 2.406 0 1 CEAF Cc1ccnc2c1CCN[C@@H]2c1c(Cl)ccnc1N 963075511 SHTSIGTUUVGCPT-CYBMUJFWSA-N 274.755 2.256 0 1 CEAF O=C(O)[C@H]1c2ccc(Cl)c3c2CCN1C31CCOCC1 962577910 WOSWKPCZTKXWCY-CYBMUJFWSA-N 293.750 2.343 0 1 CEAF OCCCNc1ccnc(Nc2ccc(F)c(F)c2)n1 1772637266 JUSYXHUQKZYJFZ-UHFFFAOYSA-N 280.278 2.293 0 1 CEAF CS(=O)(=O)Nc1nccc(/C=C/c2ccccc2)n1 58506633 YPMDNNFKKMCGMN-BQYQJAHWSA-N 275.333 2.019 0 1 CEAF Cc1nc2cnc3c(c2n1[C@@H]1CCC[C@@H](O)C1)CC=N3 103520676 IWJKSSOUXRKEPE-GHMZBOCLSA-N 270.336 2.474 0 1 CEAF in-vitro C[C@@H]1C[C@H](O)C2=C(COC2=O)[C@H]2CC(C)(C)C[C@H]21 2356829545 IZKVNQYDMBXQFE-WDCWCFNPSA-N 250.338 2.293 0 1 CEAF O=C1OC[C@@]23Nc4ccccc4C(=O)N2c2ccccc2[C@@H]13 40845203 YVTWVVANWZQLQY-WMLDXEAASA-N 292.294 2.109 0 1 CEAF O=C1CCc2nc3ccc(Br)cc3n21 49073076 KSVJMBNUZJAOSQ-UHFFFAOYSA-N 251.083 2.385 0 1 CEAF c1ccc(CCN[C@@]23O[C@H]4[C@H]5[C@@H]2[C@H]2C[C@@H]5[C@@H]5[C@@H]2[C@@H]3[C@H]45)cc1 195010542 BYVQTJXYHQZWAC-QUNQGSTOSA-N 279.383 2.302 0 1 CEAF CC(C)C[C@H]1COc2cc(F)ccc2S(=O)(=O)N1C 96020541 PFIXZUGHBALWCO-NSHDSACASA-N 287.356 2.253 0 3 CEAF COCC(=O)NCC[C@H]1CC(C)(C)Oc2ccccc21 299849442 SFKKYKFZRODUGO-LBPRGKRZSA-N 277.364 2.484 0 1 CEAF Cc1nc(N(C)C)ncc1-c1nc2cc(Cl)cnc2[nH]1 587195533 WTZHPDBFFNBUDP-UHFFFAOYSA-N 288.742 2.443 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(C)nn1C)O2 587391076 KKNFCDPEPLZFBZ-CQSZACIVSA-N 271.320 2.326 0 1 CEAF Oc1nc(O)c2nc(CNc3ccccc3Cl)[nH]c2n1 587061979 MKIHFHUDSFQZHU-UHFFFAOYSA-N 291.698 2.030 0 1 CEAF Cc1cc2c(cc1O)[C@@]1(CCC[C@H]1C)N[C@H](C(=O)O)C2 963556205 VVGTVJCMLPZVFA-HICWGWBUSA-N 275.348 2.315 0 1 CEAF COc1ccc([C@H]2NCCc3nc4ccccn4c32)c(N)c1 962985489 PDFIUJVQAQXTHI-MRXNPFEDSA-N 294.358 2.160 0 1 CEAF Cc1ccc([C@]2([C@H](C)O)NCCc3ccc(O)cc32)cc1 963353790 SXQLODMGOFYYTD-UGSOOPFHSA-N 283.371 2.471 0 1 CEAF O=c1[nH]c(Nc2ccc(Cl)cc2)nc2[nH]cnc12 5542917 AUUBSEVTDIKILH-UHFFFAOYSA-N 261.672 2.043 0 1 CEAF CCC[C@@]1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 13559298 BNHYAXPSLKKWBD-ZDUSSCGKSA-N 279.775 2.306 0 1 CEAF C[C@H]1CN(c2cccc(-c3ccco3)c2)NC(=O)N1 13759117 RTUZBQMSFHNYES-JTQLQIEISA-N 257.293 2.369 0 1 CEAF Oc1nc2c(c3nc(-c4ccccc4F)nn13)CCC2 13824500 SLFQNQVMKXAMKU-UHFFFAOYSA-N 270.267 2.125 0 1 CEAF C[C@@H]1C[C@@H]2C(=O)NC(=O)[C@@H]2c2c1c1ccccc1n2C 18209439 MYMVOVGXMLVFPL-DVYJOKAKSA-N 268.316 2.042 0 1 CEAF O=C1OC[C@H]2CC=C[C@H](c3ccc4c(c3)OCO4)[C@H]12 169347725 PRUSYNXKEYBXMX-JTNHKYCSSA-N 258.273 2.248 0 1 CEAF C=C/C(C)=C/[C@@]1(C)SC(=O)[C@H](C(=O)C(F)(F)F)C1=O 169693627 LBTAGUWZIVHPJR-MQXCBHGZSA-N 292.278 2.468 0 1 CEAF O=C(NCc1cccc(O)c1)C(=O)c1c[nH]c2ccccc12 13760664 VAEZVMCCCWEXEH-UHFFFAOYSA-N 294.310 2.373 0 1 CEAF CCC(C)(C)n1nnnc1CN1CCc2ccccc21 1337563 GVMUAKAXQBBKKO-UHFFFAOYSA-N 271.368 2.381 0 3 CEAF CC(=O)OC[C@@]12C[C@@H](C[C@H]1OC(C)=O)c1ccccc12 105502957 YSYHZIMNUXYFSP-DAXOMENPSA-N 274.316 2.310 0 1 CEAF CCC(=O)c1cc(OC)c(C[C@H](C)N)cc1OC 25983851 ACCIWGPKICCJMA-VIFPVBQESA-N 251.326 2.186 0 1 CEAF CO[C@@H]1c2c(c3c(C)cccc3oc2=O)O[C@@H]1C(C)(C)O 2356475515 GWNJFANBBUWSMW-KGLIPLIRSA-N 290.315 2.321 0 1 CEAF CC(=CC=C[C@@H](O)CC=C[C@@H]1CC(C)=CC(=O)O1)CO 2356520344 KBBRBALEDSNXLG-HUUCEWRRSA-N 278.348 2.050 0 1 CEAF O=C(O)CCCCC(=O)NC[C@H]1CCCN2CCCC[C@H]12 2356581506 YCIRGKSLTJKAHS-ZIAGYGMSSA-N 296.411 2.012 0 1 CEAF C[C@@H]1C=C2C=C[C@@]3(C)OCCC(=O)[C@@]3(C)[C@H]2[C@@H](O)C1 31519161 SXHZNZFKZCCMFJ-PIVDIINCSA-N 262.349 2.254 0 1 CEAF COc1ccccc1-n1c(O)cc(=O)nc1SC(C)C 1911571572 WGJGLBQOJRHFBI-UHFFFAOYSA-N 292.360 2.447 0 1 CEAF O=C(Nc1ccncc1)C(=O)c1c[nH]c2ccccc12 45290026 BVRCPMXFRMVPNG-UHFFFAOYSA-N 265.272 2.384 0 1 CEAF O=C(O)CCCCCC[C@@H]1CC[C@@H](CC(=O)O)O1 238750905 DBLNHVVXXNCIET-MNOVXSKESA-N 258.314 2.434 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc[nH]c(=N)c1)O2 587388786 GROXWIRCIKHUPY-ZDUSSCGKSA-N 269.304 2.091 0 1 CEAF CC(=O)[C@@H](c1ccccc1)c1ccc2c(O)nc(O)nc2n1 587561904 WDHNANDYLGLCQC-ZDUSSCGKSA-N 295.298 2.157 0 1 CEAF Nc1c(F)cc(-c2nc3ccnc(O)c3[nH]2)cc1F 587135265 XQBSIBXRODIBCK-UHFFFAOYSA-N 262.219 2.191 0 1 CEAF CSC(C)(C)Cc1ccc2c(O)nc(O)nc2n1 587562986 NZLVBTXWVAQCBB-UHFFFAOYSA-N 265.338 2.120 0 1 CEAF Nc1ccnc2[nH]c(CCc3ccccc3F)nc12 587149231 ISTQQBNJTCMTBW-UHFFFAOYSA-N 256.284 2.464 0 1 CEAF CC1(C)CC2=NC(C)(C)C3=NC(C)(C)C[C@]3(O)C2=N1 1857633762 SVPKJPUOJDDZQM-HNNXBMFYSA-N 261.369 2.197 0 1 CEAF CCC(=O)[C@H](C)SC(=S)NCCCC[S@](C)=O 1857652800 HWPLHKVUHNSEMX-XYZCENFISA-N 295.495 2.120 0 1 CEAF Cc1csc(N2C[C@@]3(CN4CCC3CC4)OC2=O)c1 13642527 WPMSGRKKRUNSAO-CQSZACIVSA-N 278.377 2.478 0 1 CEAF COc1cc2c(cc1OC)[C@@]13C=CC=C[C@H]1N(C)C[C@H]3OC2 14618574 FILBXLWSZPAPMS-KURKYZTESA-N 299.370 2.280 0 1 CEAF COCCN1C[C@H](c2nc(-c3ccccc3)c[nH]2)CC1=O 19147270 HTYBCHOWTLKNHB-CYBMUJFWSA-N 285.347 2.039 0 1 CEAF c1ccc(CN[C@@]23O[C@@H]4[C@@H]5[C@@H]6[C@H]([C@@H]7C[C@@H]6[C@@H]4[C@@H]72)[C@@H]53)cc1 169362719 AVESFRBKERIICX-UYPPVIEPSA-N 265.356 2.259 0 1 CEAF Cc1ccc2c(c1)[C@H]1c3ccccc3[C@H]2[C@@H]2C(=O)NC(=O)[C@@H]21 169369777 PRCBEQALNLIXSO-WCXIOVBPSA-N 289.334 2.475 0 1 CEAF NCc1ccc(S(=O)(=O)Cc2ccccc2)s1 1857580715 RQFDYTYGIXKANU-UHFFFAOYSA-N 267.375 2.181 0 1 CEAF O=C(NC(=S)Nc1ccc(O)cc1)C1CCCC1 3313978 LMARPOYWGXFMNZ-UHFFFAOYSA-N 264.350 2.395 0 3 CEAF CCOCCCNc1ncnc2oc(C)c(C(=O)O)c12 6738765 LDGIJULDQKYKIQ-UHFFFAOYSA-N 279.296 2.068 0 1 CEAF Cc1[nH]nc(N)c1-c1nc2cc(F)c(CO)cc2s1 114397966 IIKBSVJXNRIRLB-UHFFFAOYSA-N 278.312 2.208 0 1 CEAF O=C1c2ccccc2C(=O)N1[C@@H]1CC(c2ccoc2)=NO1 66073668 MPLIZXJUJHPEKV-ZDUSSCGKSA-N 282.255 2.026 0 1 CEAF C[C@]1(CO)CCC[C@@]2(C)[C@@H]1CC=C1CO[C@@H](O)[C@@H]12 2356527575 ITHRNWHTTAXXMB-RYPNDVFKSA-N 252.354 2.086 0 1 CEAF C[C@@H]1C(=O)O[C@@H]2CC3=C[C@H](O)C[C@H](C)[C@]3(C)C[C@@H]12 2356562608 XZQRUWPDGTZJEB-NLLNPFRLSA-N 250.338 2.291 0 1 CEAF COc1c(O)c2c3c(c1OC)-c1ccccc1C[C@H]3NC2=O 2356600316 HSESBIAZXPSDSQ-SNVBAGLBSA-N 297.310 2.417 0 1 CEAF C[C@@H]1C(=O)C[C@H](O)C(C)(C)[C@@]12CC=C(CO)CC2 2356714759 IVAZEZHNXPTPQF-RIEGTJTDSA-N 252.354 2.071 0 1 CEAF CCCCN(C=O)[C@H](CC)C(=O)NCc1ccccc1 2356851019 QDAQPNQBQLKPAP-OAHLLOKOSA-N 276.380 2.340 0 1 CEAF Clc1ccc([C@H]2Cc3n[nH]c(-c4nnn[nH]4)c3C2)cc1 40939400 LQJRFLNXYGTEQU-MRVPVSSYSA-N 286.726 2.126 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc3ncnn13)O2 587395405 QSLQCTAUWPAHSW-AWEZNQCLSA-N 294.314 2.326 0 1 CEAF CC[C@@H]1OC=C[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)C1=O 587414524 VRYDFAIGOJDQQH-XJKSGUPXSA-N 287.315 2.173 0 1 CEAF COc1cc2c3c(c1)O[C@@]1(CCN4CCC[C@H]4C1)[C@@H](C2)C3=O 587439394 VHLZCDKNCULSFU-XAYKYTGQSA-N 299.370 2.440 0 1 CEAF N=c1[nH]ccc2nc(-c3csc([C@@H]4CCCO4)n3)[nH]c12 587015865 CVUKZVPHDGHNMV-VIFPVBQESA-N 287.348 2.345 0 1 CEAF Nc1cccc(-c2nc3cc(F)cnc3[nH]2)c1C(=O)O 587248214 ILCIYUAMYZIGIX-UHFFFAOYSA-N 272.239 2.044 0 1 CEAF CC(C)(C)OC(=O)N1CCC[C@H](C[C@@H](N)N=O)C1 957692798 SJXKNSYZAKPJPG-ZJUUUORDSA-N 257.334 2.075 0 1 CEAF COC1=CC(/C=C\C=C\C(=O)N2CCCCC2)=CC[C@@H]1O 13409177 PUYWOMGLUNDEFM-NNRXELSQSA-N 289.375 2.333 0 1 CEAF endogenous,in-man CN1C[C@@H](C2=NCCN2)Oc2cc3ccccc3cc21 13518881 YCNXXPWURBUYPO-HNNXBMFYSA-N 267.332 2.039 0 1 CEAF COc1cc2c(cc1/C=C/C(=O)N1CCCC1)OCO2 14589620 XFNSDBMHJRIHTB-SNAWJCMRSA-N 275.304 2.060 0 1 CEAF biogenic,in-vitro COc1c2c(c(OC)c(OC)c1OC)[C@@H](C)N(C)CC2 14724739 JXZLFAQHCBYFLH-SECBINFHSA-N 281.352 2.270 0 1 CEAF COC(=O)[C@H]1C[C@H]2CC[C@H]([C@H]1c1ccsc1)N2C 169341569 IGUFBTINZLHCFS-XQHKEYJVSA-N 265.378 2.487 0 1 CEAF O=C(O)C(=O)Nc1ccc(-c2ccccc2)cc1C(=O)O 13491449 XJCFHDSWTDSVGP-UHFFFAOYSA-N 285.255 2.075 0 1 CEAF O=c1c(-c2cccs2)nc2cncnc2n1C1CC1 4238464 FOHPZEPNLQCBLV-UHFFFAOYSA-N 270.317 2.250 0 1 CEAF Cc1ccc2c(n1)N(C)[C@@H](CO)CCN(CC(C)C)C2 2356289925 DLMPWCMQOPGKRA-OAHLLOKOSA-N 277.412 2.049 0 1 CEAF C[C@@H]1CC[C@@H]2[C@](C)(C=C[C@]3(O)CO[C@](C)(O)C(=O)[C@]23C)C1 2356419372 POOMIGIYINVQEN-SPGVSREJSA-N 294.391 2.044 0 1 CEAF Oc1nc2nonc2nc1-c1cccc(Br)c1 26836729 UZJGKNZFVUBJMQ-UHFFFAOYSA-N 293.080 2.148 0 1 CEAF Oc1cccnc1-c1nc(Cc2ccccc2)n[nH]1 65490491 WYNOFKGYOHMYKS-UHFFFAOYSA-N 252.277 2.163 0 1 CEAF Cc1ccc(C(=O)OC2CCN(C)CC2)cc1F 29323743 VDZRSKFMFULQSO-UHFFFAOYSA-N 251.301 2.385 0 1 CEAF CCOc1cc(O)cc(S(=O)(=O)c2ccc(C)cc2)n1 40863524 ZHOUXQDOQRSPJJ-UHFFFAOYSA-N 293.344 2.327 0 1 CEAF CNc1nc(N2CCCC2)nc2cc(OC)c(OC)cc12 82131225 LHBYESJLVGWCQY-UHFFFAOYSA-N 288.351 2.289 0 1 CEAF CC1(C)CCC[C@]2(C)C3=C(C(=O)OC3)[C@@H](O)C[C@H]12 85846364 ULPPCJWDQBDGHD-FIXISWKDSA-N 250.338 2.437 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCOC[C@H]1C)O2 587407624 DDYHBEYLARQSRV-BMIGLBTASA-N 261.321 2.338 0 1 CEAF CC[C@@H](C)[C@@H]1Cc2cc3c(O)nc(O)nc3nc2C1 587561542 JIMBASLXTKXUTE-HTQZYQBOSA-N 259.309 2.197 0 1 CEAF COc1ccc(Cc2cnc3nc(O)nc(O)c3c2)c(C)c1 587560008 SUCFKKPWHSSHHT-UHFFFAOYSA-N 297.314 2.344 0 1 CEAF O=C(O)c1ccccc1/C=C\c1nc2cnncc2[nH]1 586881198 UUGMWUBCVZGFGE-WAYWQWQTSA-N 266.260 2.222 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC(=O)O[C@H](C)C1)O2 587411847 KVCKAQCDKGMDLZ-RFAUZJTJSA-N 275.304 2.007 0 1 CEAF O[C@@H](c1nc2cc(F)c(F)cc2[nH]1)C1CCOCC1 586914250 YAQPLTVOHRMNFC-GFCCVEGCSA-N 268.263 2.301 0 1 CEAF C[C@H](Cc1nc2c(F)cnc(Cl)c2[nH]1)N(C)C 587192175 RXTYYFMRMXTJRA-ZCFIWIBFSA-N 256.712 2.243 0 1 CEAF CSc1nncn1C(=O)NCC1CCCCC1 1857598303 PHDGGLRGTBMLNY-UHFFFAOYSA-N 254.359 2.138 0 1 CEAF O=C(O)c1cnc(NCCc2ccc(Cl)cc2)nc1O 143580728 IFNZTRUGGGYXBJ-UHFFFAOYSA-N 293.710 2.188 0 1 CEAF COc1ccc(C2=NO[C@@H](C(=O)CSC(C)=O)C2)cc1 13491364 BADBVFOYRXPLRW-CQSZACIVSA-N 293.344 2.037 0 1 CEAF C[C@@H]1C=C(C(=O)O)O[C@H](OCc2ccc(CO)cc2)C1 13634679 FTEFIIYWUWGQEK-YGRLFVJLSA-N 278.304 2.047 0 3 CEAF Cc1ncoc1-c1ccccc1NCC1=NCCN1 13438354 KUBADPQAWRUMPM-UHFFFAOYSA-N 256.309 2.064 0 1 CEAF C[C@@H](NO)c1ccc(OCCCc2c[nH]cn2)cc1 13813105 KRYJNYNPFHZOGY-LLVKDONJSA-N 261.325 2.461 0 1 CEAF CC(C)[C@]1(O)C(=O)C[C@@H](C)[C@@]12CC[C@@H](C)C(=O)C2 14442509 LSSIJCQOMTUIIN-FIXIBIHLSA-N 252.354 2.358 0 1 CEAF endogenous,in-man O=c1oc(OCc2ccccc2)nn1Cc1ccccc1 169326812 HEGSQSDKFABQIK-UHFFFAOYSA-N 282.299 2.464 0 1 CEAF COc1ccc(Cn2c(O)c3[nH]cccc-3c2=O)cc1 169691971 KHWIOEPVBAJKHT-UHFFFAOYSA-N 270.288 2.044 0 1 CEAF O=c1cc(Nc2cc(Cl)cc(Cl)c2)[nH]c(=O)[nH]1 3590287 IRWJPIBTQVBJSA-UHFFFAOYSA-N 272.091 2.114 0 1 CEAF c1ccc(Cn2cc(CCCc3c[nH]cn3)nn2)cc1 66114466 DVFOKMURHSLYHD-UHFFFAOYSA-N 267.336 2.225 0 1 CEAF CC(C)CNc1ccc(C(=O)OCCN(C)C)cc1 29037917 LPGOIIHNCZCRIJ-UHFFFAOYSA-N 264.369 2.473 0 1 CEAF Oc1ccc([C@H]2[C@H](O)C[C@@H](O)[C@H]2c2ccc(O)cc2)cc1 2356791639 IUODUUMROXHVEF-VQHPVUNQSA-N 286.327 2.091 0 1 CEAF CC1=C[C@H](O)[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(=O)CCO 2356852276 QOTPZDXCMPNKJZ-FXBFXLCLSA-N 266.381 2.317 0 1 CEAF O=C1CCC(c2ccc(Nc3ccccn3)cc2)=NN1 34160875 GDKNESRRXBETLJ-UHFFFAOYSA-N 266.304 2.439 0 1 CEAF O=C1OCC=C1CSC(=S)NC1CCCCC1 71340454 XTOORSPVUKHUOQ-UHFFFAOYSA-N 271.407 2.410 0 1 CEAF Cc1nc(N2CCOCC2)nc2oc(-c3ccccc3)nc12 35505643 CYMDCKNKDGXZEQ-UHFFFAOYSA-N 296.330 2.430 0 1 CEAF CCN1CCN(c2ncc(C)c(NC3CCCC3)n2)CC1 82201786 SCVMXMYYOJDUDT-UHFFFAOYSA-N 289.427 2.281 0 1 CEAF CO[C@@H]1C=CC2=CCN3CCc4cc5c(cc4[C@@]23C1)OCO5 85730714 TVOFUERNMZTYRM-RDTXWAMCSA-N 297.354 2.384 0 1 CEAF endogenous,in-man COc1cc(-c2nc3nc(C)cc(C)c3c(=O)[nH]2)ccc1O 40901218 OUXGVKOKUSIZBR-UHFFFAOYSA-N 297.314 2.316 0 1 CEAF Cc1ccc(-c2cnn3c(O)nc(=S)[nH]c23)cc1 96922740 IKFNXLVQIMEZGW-UHFFFAOYSA-N 258.306 2.468 0 1 CEAF CN(C)C(=O)c1ccc2nc(C3CCC(N)CC3)[nH]c2c1 587256701 NYYOJZNFBQZLFQ-UHFFFAOYSA-N 286.379 2.250 0 1 CEAF N[C@@H](c1nc2cc3c(cc2[nH]1)OC(F)(F)O3)C1CC1 587255280 BRNDQYVOAHRGAK-SNVBAGLBSA-N 267.235 2.294 0 1 CEAF Oc1nc(O)c2ccc(CCCC(F)(F)F)nc2n1 587369233 WKQCRIZGLHGEQA-UHFFFAOYSA-N 273.214 2.321 0 1 CEAF CCCc1c(O)ccc2c1O[C@H](c1nccnc1N)CC2=O 587473318 RSLSCDJJDDUBAH-ZDUSSCGKSA-N 299.330 2.423 0 1 CEAF O=C1O/C(=C\c2nc3cncnc3[nH]2)c2ccccc21 586906567 NZVPTAVXONGJEP-WZUFQYTHSA-N 264.244 2.021 0 1 CEAF O=[S@](Cc1nc2ccnc(Cl)c2[nH]1)CC1CC1 586960672 XLSYMXHMGVKVCV-KRWDZBQOSA-N 269.757 2.270 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)CC1(CC(C)(CO)C1)O2 587403893 MSZGFSTVUGWRIR-UHFFFAOYSA-N 261.321 2.074 0 1 CEAF COc1ccc(S(=O)(=O)c2ccc(CN)s2)cc1 1857617076 WIIILIVKQKEPAB-UHFFFAOYSA-N 283.374 2.048 0 1 CEAF COCC[C@@H]1CN(c2cccc(C(F)(F)F)c2)NC1=O 13821657 OUIRDHBSZGTKMA-SECBINFHSA-N 288.269 2.209 0 1 CEAF Nc1ncc([S@](=O)c2ccc3ccccc3n2)s1 4634643 UFPMUCNOJVVNMP-SFHVURJKSA-N 275.358 2.440 0 1 CEAF CCc1c(O)cc(CC(=O)OC)c2c1O[C@@H](C)CC2=O 2356327915 LGGJRRSGBHBVGY-QMMMGPOBSA-N 278.304 2.024 0 1 CEAF CC(C)(C)NS(=O)(=O)C[C@@]12CC[C@H](CC1=O)C2(C)C 101706116 IHDJAEPYFYKDLJ-YGRLFVJLSA-N 287.425 2.100 0 1 CEAF C/N=c1/scc(-c2[nH]c(C)c(C(=O)OC)c2C)n1C 103758779 ZOLFKTQGTBIVLN-BUHFOSPRSA-N 279.365 2.016 0 1 CEAF C[C@H](O)[C@H]1CNCCN1CCc1cccc2ccccc12 22929361 SJVAJVIUQKWQOP-KBXCAEBGSA-N 284.403 2.037 0 3 CEAF CCn1c2cc(Cl)c(F)cc2c(=O)c2c(=O)on(C)c21 59029398 NKVRZICOCUNRHC-UHFFFAOYSA-N 296.685 2.259 0 1 CEAF COC(=O)CC[C@]1(C)CCc2cc(O)ccc2O1 38418651 QJLWVHSNYRAQRX-AWEZNQCLSA-N 250.294 2.429 0 1 CEAF CN1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2Cc1ccccc1 95894195 HHHBSOTYGHTQER-IPMKNSEASA-N 294.398 2.465 0 1 CEAF COC(=O)[C@H]1CC[C@]2(CC(=O)c3cc(C)cc(N)c3O2)C1 587400783 TVVFPOMYYONDLL-MGPLVRAMSA-N 289.331 2.254 0 1 CEAF CN=c1ccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c[nH]1 587431876 IKAGBVQISMEDPG-SJKOYZFVSA-N 296.326 2.043 0 1 CEAF Cc1ccc(O)c2c1Cc1cc3c(O)nc(O)nc3nc1-2 587560142 CMFDNEBKKLHJEL-UHFFFAOYSA-N 281.271 2.021 0 1 CEAF COc1cc2c3c(c1)O[C@@H](c1cnc(C)[nH]1)[C@@H](C2)C3=O 587439310 UXWOXSRKWJFMCK-ZUZCIYMTSA-N 270.288 2.215 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(Cc1ncccn1)[C@@H](C2)C3=O 587436159 MRYYLYZAMGWERD-SJCJKPOMSA-N 296.326 2.234 0 1 CEAF COc1ccc2nc([C@@]3(N)C[C@H]3c3ccccc3F)[nH]c2n1 587157908 VKAMBVNCWBCHTH-MGPLVRAMSA-N 298.321 2.447 0 1 CEAF O=C1c2ccc(O)cc2OC2(CNC2)[C@@H]1c1ccc(F)cc1 587344180 GDLQSXUMNOCFPF-OAHLLOKOSA-N 299.301 2.232 0 1 CEAF Nc1cc(C(=O)n2nnc3ccccc32)ccc1Cl 82264070 UXEDYDCSNBQYFJ-UHFFFAOYSA-N 272.695 2.355 0 1 CEAF NC(=O)N1CCc2sccc2[C@@]12C(=O)Cc1ccccc12 962719031 ZDRMLXPJVOOUNY-INIZCTEOSA-N 298.367 2.054 0 1 CEAF O=C(Cn1nnc2ccccc21)c1ccccc1O 1857551036 NBWCVABTCXAVPE-UHFFFAOYSA-N 253.261 2.020 0 1 CEAF Nc1ccc(-c2cc(=O)c3cc(O)cc(N)c3o2)cc1 13738763 VROVIJYBQVQIJU-UHFFFAOYSA-N 268.272 2.330 0 1 CEAF COCc1cc(=O)n2[nH]c(C)c(-c3ccccc3)c2n1 103921262 HDAUYCPGQKWRPG-UHFFFAOYSA-N 269.304 2.144 0 3 CEAF c1ccc(O[C@]2(C3=NCCN3)COc3ccccc3O2)cc1 26005608 HYXODFMHDUHQMJ-QGZVFWFLSA-N 296.326 2.235 0 1 CEAF Nc1cccc(CNc2nc3ccccc3c(=O)o2)c1 27527198 RGNHCNONJGYBTA-UHFFFAOYSA-N 267.288 2.382 0 1 CEAF CCc1ccc(O[C@@H](C)[C@H](O)CNC(C)C)cc1 28227925 IPSUFEVDTFTCNZ-SWLSCSKDSA-N 251.370 2.375 0 1 CEAF CNC(=O)[C@H]1Cc2c(-c3ccc(Cl)cc3)ccnc2O1 61930689 LVWBZWGUEMUVLG-CYBMUJFWSA-N 288.734 2.452 0 3 CEAF O=C(NCCc1ccccc1)NC(=O)NCc1ccccc1 64540240 TYGSYUNXPPTICB-UHFFFAOYSA-N 297.358 2.438 0 1 CEAF C/C=C(/CO)C(=O)OC/C=C/c1ccc(OC)c(OC)c1 34400999 AQOVEYNSQFBSQX-STMBSLSDSA-N 292.331 2.199 0 1 CEAF CCNC(=O)SCC(=O)c1ccc(OC)cc1 40955134 NIRXGFABJVAPAH-UHFFFAOYSA-N 253.323 2.341 0 1 CEAF CN(C)[C@H]1CCN(c2ccc(-c3ccccc3)nn2)C1 45338051 HTERZDRXYCFQHS-AWEZNQCLSA-N 268.364 2.284 0 1 CEAF NC(=O)c1ccccc1Nc1cccc(CCO)c1 43022976 ZCCGBAKTMUSIEK-UHFFFAOYSA-N 256.305 2.064 0 1 CEAF Cc1cnc(-c2cc(O)cc(O)c2)c2c1CC[C@@H]2O 238757766 DSRKIBHIKLYUOK-ZDUSSCGKSA-N 257.289 2.448 0 1 CEAF C[C@@H](Sc1ncccn1)c1nc2ccnc(O)c2[nH]1 586963468 JRONWMPLFKXFHH-SSDOTTSWSA-N 273.321 2.307 0 1 CEAF C[C@H](CCC(=O)O)Cc1nc2cnc(Cl)[nH]c-2n1 587960926 NTAXGLADOAVZPD-ZCFIWIBFSA-N 268.704 2.001 0 1 CEAF Cn1cnnc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587515633 MVLZCAQYBQLXCM-AWEZNQCLSA-N 283.331 2.400 0 1 CEAF COc1cc2c3c(c1)O[C@H](c1ncco1)[C@@H](C2)C3=O 587435101 CABMVVJGXVKZEO-ZANVPECISA-N 257.245 2.172 0 1 CEAF CC(C)C(=O)N[C@H]1CCCN1C(=O)/C=C\c1ccccc1 13704306 MHTFRPKYOLEGDG-JQPIKURYSA-N 286.375 2.421 0 1 CEAF C[C@@H]1C[C@@]23CCN(C)[C@@H](Cc4ccc(O)cc42)[C@@]3(C)O1 169347105 KOIWWLNSZWPHPI-BEMMVCDISA-N 273.376 2.458 0 1 CEAF CCc1c(-c2ccc(C)cc2)[nH]c(=O)c(C(=O)O)c1O 206165543 QJSLMOYCCFGILF-UHFFFAOYSA-N 273.288 2.317 0 1 CEAF CC1(C)O[C@@](C)(c2ccc(C(=O)O)cc2O)CC[C@H]1O 2356444173 NJYYNDIOQUHINB-IUODEOHRSA-N 280.320 2.256 0 1 CEAF Cc1[nH]c2ccccc2c1SCC(=O)N1CCOCC1 2718316 VYAKWNMJPBYNBM-UHFFFAOYSA-N 290.388 2.427 0 3 CEAF COc1ccccc1-c1nccc(NC2CCNCC2)n1 4264993 AHSFPOLLSQLDSF-UHFFFAOYSA-N 284.363 2.316 0 1 CEAF O[C@@]12[C@H]3[C@H]4C[C@@H]5[C@@H]6[C@H]4[C@@H]1[C@H]6[C@@H]([C@@H]35)N2CC1CCCCC1 101591922 RRBNCHNWWUXYEM-PXWPQYHUSA-N 271.404 2.327 0 1 CEAF COc1c(O)cc2c(c1O)C(=O)c1c(coc1C)[C@H]2OC 2356328061 NXNYUMHIAQCFFJ-AWEZNQCLSA-N 290.271 2.288 0 1 CEAF O=C1OCC(OCCN2CCCC2)=C1c1ccccc1 72173623 BDLUUSDNELKBHN-UHFFFAOYSA-N 273.332 2.067 0 1 CEAF CCCC[C@@H](N)[P@@](=O)(O)Oc1ccc(C(=O)O)cc1 49071249 DQIFRWZTAWCTSD-NSHDSACASA-N 287.252 2.424 0 1 CEAF CN1C(=O)CC[C@H](Cc2ccc([Si](C)(C)C)cc2)C1=O 195041712 PGWTUKVOSJZOEU-CYBMUJFWSA-N 289.451 2.169 0 1 CEAF CN1C[C@@H]2C[C@H]1CN2c1ncc(-c2ccccc2)cn1 49109364 OODPDBZXZQDRMJ-GJZGRUSLSA-N 266.348 2.036 0 1 CEAF COC(=O)/C(C)=C1/COc2cc3oc(=O)ccc3cc2O1 238750440 HTLGPHRHFMZQSC-JYRVWZFOSA-N 288.255 2.011 0 1 CEAF CC(=O)O[C@H]1C2=C(CO)CC[C@@H](O)[C@]2(C)CC[C@H]1C(C)C 238781684 BOPJGUMWEZGIBT-ABFRBSLYSA-N 296.407 2.434 0 1 CEAF COC(=O)/C=C(C)\C=C\[C@]1(O)C(C)=C[C@@H](O)CC1(C)C 299841044 XOIABPLHYNPUNG-XCGMGOFRSA-N 280.364 2.130 0 1 CEAF O=S1(=O)CC[C@H](n2nc3cc2Oc2ccc(F)cc2-3)C1 587876208 MJODLXNYTIEOLL-VIFPVBQESA-N 294.307 2.155 0 1 CEAF COc1cc2c3c(c1)O[C@](C)([C@H](N)C(C)C)[C@@H](C2)C3=O 587427562 DPGWDMRCFZWVFR-XZJROXQQSA-N 275.348 2.185 0 1 CEAF NC1CC(Cc2nc3c(F)c(F)c(F)c(F)c3[nH]2)C1 587255168 GQIBNNPTVJCJQP-UHFFFAOYSA-N 273.233 2.399 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(CCn1cccn1)[C@@H](C2)C3=O 587432518 PYWDXAWRJVXNNB-GUYCJALGSA-N 298.342 2.488 0 1 CEAF O=c1c2cc(Cl)ccc2cnn1-c1cc(Cl)ncn1 587652009 SYCIHPMXRDRYDH-UHFFFAOYSA-N 293.113 2.483 0 1 CEAF Cc1cc(C)c2[nH]c(/C=C/S(C)(=O)=O)nc2c1 586928148 YHQDLFKSTNOGOH-SNAWJCMRSA-N 250.323 2.195 0 1 CEAF Nc1cc(C(=O)O)cc(-c2nc3cccc(C(=O)O)c3[nH]2)c1 587249668 QXHKOCUKFJYLQV-UHFFFAOYSA-N 297.270 2.209 0 1 CEAF N=c1cc2nc(/C=C/C(=O)Nc3ccc(F)cc3)[nH]c2c[nH]1 587167306 POKHYHIUNQDSOJ-AATRIKPKSA-N 297.293 2.161 0 1 CEAF C[C@@H]1CC[C@H](O)[C@@]2(C)C[C@H]3OC(=O)[C@H](C)[C@H]3C=C12 1857614988 FEYQLIJGWGWQNT-ZLDQFNNOSA-N 250.338 2.291 0 1 CEAF CC(=O)O[C@H]1C[C@H]2[C@H](OC(C)=O)C[C@]1(C)C2(C)C 5711983 NVCJQWDGDMQBEX-OPDFLTKYSA-N 254.326 2.306 0 1 CEAF Cc1cccc2c(OCC(=O)O)c(C(=O)O)sc12 14955004 DMHHQWXLFUWNFB-UHFFFAOYSA-N 266.274 2.371 0 1 CEAF CCc1nc(SC)ncc1C(=O)Nc1cccnc1 15681130 RAPKSBKKLIPTPK-UHFFFAOYSA-N 274.349 2.408 0 1 CEAF CN1CCc2cc(COc3ccccc3)ncc2C1=O 169326797 MRZPXZJPVPDLED-UHFFFAOYSA-N 268.316 2.289 0 1 CEAF CC(=O)OC/C=C(/C=C/CNC1CCCCC1)OC(C)=O 1637757 CEYZRBYMTQJZEX-RKQKHZQPSA-N 295.379 2.475 0 1 CEAF Oc1ccc(-c2nnc(C3(O)CCCCC3)[nH]2)cc1 103193201 ZEXJAKAFBOCUFY-UHFFFAOYSA-N 259.309 2.329 0 1 CEAF CC(=O)c1ccc2c(c1)oc(=O)n2CCc1ccccn1 28755819 CQWKJQDDOALIGR-UHFFFAOYSA-N 282.299 2.435 0 1 CEAF CCc1cc(O)n2nc(NCc3ccccc3)nc2n1 35537760 WPEWGLZWYZXLMR-UHFFFAOYSA-N 269.308 2.004 0 1 CEAF c1ccc(-n2cc(-c3noc(-c4ccc[nH]4)n3)nn2)cc1 75532130 LLNMHYJPYGMPFJ-UHFFFAOYSA-N 278.275 2.312 0 1 CEAF N[C@@H](CNC(=O)/C=C/c1ccccc1)Cc1ccccc1 40836385 GJILTQLZCZTCIV-FMQWLBJXSA-N 280.371 2.386 0 1 CEAF Oc1cc2c(cc1Cl)CCN=C(NC1CC1)N2 45261499 VHPBTYVRFOMVKX-UHFFFAOYSA-N 251.717 2.122 0 1 CEAF CC(C)[C@@]1(O)C(=O)C[C@@H](C)[C@]12CC[C@H](C)C(=O)C2 85874170 LSSIJCQOMTUIIN-RBDSIQFVSA-N 252.354 2.358 0 1 CEAF in-man C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C=C[C@H](O)[C@@H](C)[C@H]21 82158098 CXVATASSLAMZJI-HLMNXPHPSA-N 250.338 2.147 0 1 CEAF CCCCNc1nc(N2CCCN(C)CC2)ncc1C 82201753 RFQWSAHFELUEJR-UHFFFAOYSA-N 277.416 2.139 0 1 CEAF CC1=C2[C@@H](C[C@H]3CCC[C@H](C)[C@@]3(C)[C@H]2O)OC1=O 238742297 YDCNBSJHGGIZNP-OQQVETGBSA-N 250.338 2.435 0 1 CEAF O=C1Nc2ccccc2[C@]1(O)c1c[nH]c2ccc(F)cc12 299831532 QMXKTXZWIQFQSV-INIZCTEOSA-N 282.274 2.495 0 1 CEAF O=C(O)c1ccnc(-c2cn(Cc3ccccc3)nn2)c1 473120541 OFDLMDLHCFBHMJ-UHFFFAOYSA-N 280.287 2.087 0 1 CEAF COc1cc2c3c(c1)O[C@]1(C(=O)[C@@H](C)C[C@@H]1C)[C@@H](C2)C3=O 587447309 PPVDMUADBMZNNJ-HQNFXGKWSA-N 286.327 2.426 0 1 CEAF COC[C@]1(C2CC2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587439605 LNXFZPQXRHNXCZ-MLGOLLRUSA-N 274.316 2.238 0 1 CEAF COC(=O)C(C)(C)[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587399369 KMYYDNDQTJLHFQ-LBPRGKRZSA-N 277.320 2.110 0 1 CEAF CN(C)C(=O)c1ccc2nc(-c3cccc(CO)c3)[nH]c2c1 586895124 PVLMYFOWKBZLMN-UHFFFAOYSA-N 295.342 2.424 0 1 CEAF COc1ccc(Cl)c2c1CCN[C@@]2(C)c1cncn1C 963258614 PKIBGAWHDGPGLE-HNNXBMFYSA-N 291.782 2.491 0 1 CEAF Cn1cc2ccc(-c3ccc(C(=O)O)nc3)cc2n1 1772587471 FTKSPZBBJNABHP-UHFFFAOYSA-N 253.261 2.334 0 1 CEAF CO[C@H]1C=C[C@]23CCN(Cc4cc5c(cc42)OCO5)[C@@H]3C1 14947323 HATSAIPBKRRCME-VUCTXSBTSA-N 285.343 2.216 0 1 CEAF CCNC(=O)[C@H](C)Cn1nc(C)c(Br)c1C 165032696 LBYIQWZTFSCFMZ-SSDOTTSWSA-N 288.189 2.035 0 1 CEAF CN1C(=N)N=C(O)/C1=C\c1c[nH]c2ccc(F)cc12 53297465 HVAXRSLDTPXYKF-NYYWCZLTSA-N 258.256 2.485 0 1 CEAF C[C@@H]1CC[C@]2(CC1=O)[C@H](C)CC[C@@H]2[C@H](CO)C(=O)O 2356412032 FZKJTEBLRODROD-OVKLUEDNSA-N 268.353 2.101 0 1 CEAF Clc1ccc2ncc(-c3cccc(NC4CNC4)n3)n2c1 29045834 RDTAHMIMQLRAMR-UHFFFAOYSA-N 299.765 2.433 0 1 CEAF COc1ccccc1CNC(=O)[C@@]1(C)CCCCN1C 61897068 HKDYFEOGSFUQGC-MRXNPFEDSA-N 276.380 2.186 0 3 CEAF C[C@@H]1C=C[C@@H]2C[C@H](CO)CC[C@@H]2[C@@]1(C)C(=O)CCO 2356593045 VWJYVZMBUDAVGY-FAHYXWLWSA-N 266.381 2.175 0 1 CEAF COc1cc2c(cc1O)C(=O)[C@@H](O)[C@@H](c1ccccc1)O2 2356626415 XIKPISPBGKXGHV-HZPDHXFCSA-N 286.283 2.078 0 1 CEAF CO[C@]1(CCO)O[C@@H]2C[C@H](C)C=C3C=C[C@](C)(O)[C@]1(C)[C@H]32 2356628699 BKKVQYQKBXOJNU-RLVGIJBXSA-N 294.391 2.020 0 1 CEAF O=C1C(c2ccc(F)cc2)=[N+]([O-])c2cc3c(cc21)OCO3 45290066 HGDZIUAHHKLGFQ-UHFFFAOYSA-N 285.230 2.382 0 1 CEAF Cc1ccnc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1 224877783 MRUMVMHGGHIFEY-UHFFFAOYSA-N 295.346 2.165 0 1 CEAF CN(/C=C/c1ccccc1)C(=O)[C@H](O)[C@H](O)c1ccccc1 238776429 KMMGNCUVKOHPKA-JGJWRRPTSA-N 297.354 2.210 0 1 CEAF Cn1ncc(F)c1CC(=O)NCc1ccc(F)cc1Cl 95565734 OPXDSRVMGBWKJK-UHFFFAOYSA-N 299.708 2.211 0 1 CEAF NS(=O)(=O)c1ccc(Nc2ccc(F)cc2F)cc1 1174237627 YFSWWZMEEOUTPO-UHFFFAOYSA-N 284.287 2.356 0 1 CEAF c1cncc(N2CC[C@@H]3CN(CC4CC4)C[C@H]3C2)c1 299843752 XNJLQENLVMHYPQ-CABCVRRESA-N 257.381 2.250 0 1 CEAF N=c1cc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)cc[nH]1 473135684 RTCQEPISOSWPPZ-RBSFLKMASA-N 266.348 2.164 0 1 CEAF N=c1[nH]cc2nc([C@H]3C[C@@H]3c3cccc(F)c3)nc-2[nH]1 587160381 CBFMXKBMGJYAOW-ZJUUUORDSA-N 269.283 2.127 0 1 CEAF N=c1cc2[nH]c(-c3cccc(OCC(F)F)n3)nc2c[nH]1 587124890 PQYGPBJDVVLSEH-UHFFFAOYSA-N 291.261 2.076 0 1 CEAF COc1cc2c3c(c1)O[C@@H](C1CCOCC1)[C@@H](C2)C3=O 587452768 KXLIDGHOEBHCJT-LRDDRELGSA-N 274.316 2.238 0 1 CEAF Cc1ccc2nc(Cc3ccc(C(=O)O)cc3N)[nH]c2n1 587249016 FFXPIENHPCPGQM-UHFFFAOYSA-N 282.303 2.138 0 1 CEAF CC[C@H](C)[C@]1(C(=O)O)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587447307 POMNHWSERGLEAU-XLNKKQEUSA-N 290.315 2.312 0 1 CEAF C[C@H](F)[C@H](N)c1nc2cc(C(F)(F)F)ncc2[nH]1 587121962 AULYVIWNMXVZDE-NVNXEXLPSA-N 262.210 2.335 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(CC1COC1)[C@@H](C2)C3=O 587454405 UAKHKKVMRACHTM-LRDDRELGSA-N 274.316 2.238 0 1 CEAF COC(=O)c1ccc2nc([C@H]3CC(=O)OC3(C)C)[nH]c2c1 586910130 OAOCNXNTLMEKGR-SECBINFHSA-N 288.303 2.159 0 1 CEAF Cc1cnc2[nH]c([C@@H](O)c3cccc(O)c3)nc2c1 586892598 SFIMXGHQFMXWHF-LBPRGKRZSA-N 255.277 2.054 0 1 CEAF Cc1nc(N(C)C)ncc1-c1nc2ccc(O)cc2[nH]1 587195115 RCVOQSVDQBAHOX-UHFFFAOYSA-N 269.308 2.100 0 1 CEAF Cc1cc2c(cc1F)[C@@H]([C@H]1COC(C)(C)O1)NCC2 962145512 MGZZIMMMJMUMAC-KGLIPLIRSA-N 265.328 2.472 0 1 CEAF C/C(N)=C\[C@]1(C)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962714891 RPGGGJYZYQQUNG-DENSBJQYSA-N 298.308 2.410 0 1 CEAF c1coc(CNc2ncnc3c2ncn3[C@H]2CCCO2)c1 118792097 JOYIPGMQUYRXNO-LLVKDONJSA-N 285.307 2.340 0 1 CEAF O=S(=O)(O)c1c(Cl)c(Cl)c(O)c2ncccc12 5933609 WVHUFCQKUTVQNX-UHFFFAOYSA-N 294.115 2.494 0 1 CEAF CC1(C)Oc2ncnc(N)c2N=C1c1ccc(O)cc1 169307754 CSPXQZLXOGHITB-UHFFFAOYSA-N 270.292 2.056 0 1 CEAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCCC2=O)cc1 1622532 VIZPKNKXHAFNFC-GFCCVEGCSA-N 281.377 2.033 0 1 CEAF CCOC(=O)[C@@H]1CCC(=O)[C@H]1CC(=O)c1ccco1 2356355284 SNGQGOISUWTRTB-ZJUUUORDSA-N 264.277 2.011 0 1 CEAF C[C@H](c1ccc(C=O)cc1)[C@@H]1C[C@H](CCCO)[C@H]2C[N@]21 2356362097 ANLRVAKKGJKSTO-FMUWMXLXSA-N 273.376 2.448 0 1 CEAF Cc1cc(C)n(-c2n[nH]c3c4ccccc4nc-3n2)n1 103634740 GGNMMVRZJYHHNX-UHFFFAOYSA-N 264.292 2.260 0 1 CEAF O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1CCc1ccccc1 101426935 BHFPDBGFNHGIQI-FPCVCCKLSA-N 281.355 2.426 0 1 CEAF CCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/c1ccccc1 26663678 VZCDEQFSSGANRG-HMUVLFPJSA-N 291.391 2.118 0 1 CEAF [O-][n+]1onc2cc(/C=C/c3ccc4c(c3)OCO4)ccc21 28648388 OKODLVWKUSODFT-OWOJBTEDSA-N 282.255 2.360 0 1 CEAF Cc1ccc(C)c(Cn2ccc3nc(N)nc(N)c32)c1 45317350 IYDSQBCUFHTDAL-UHFFFAOYSA-N 267.336 2.261 0 1 CEAF Cn1ncc2cc(-c3nc4ccc(F)nc4o3)cnc21 95559788 FTXJKQAXQCMHKY-UHFFFAOYSA-N 269.239 2.311 0 1 CEAF O=[S@@](Cc1nc2cc(Cl)ncc2[nH]1)CC1CC1 586959770 QHRKCWDXGYQBDK-QGZVFWFLSA-N 269.757 2.270 0 1 CEAF Cc1cc2c(O)nc(O)nc2nc1-c1ccc2c(c1)OCO2 587563655 VEDBYMFJCKYQND-UHFFFAOYSA-N 297.270 2.140 0 1 CEAF FC(F)(F)[C@@](F)(Cl)c1nc2cncnc2[nH]1 587090813 YICIOWSNKBGPKP-ZCFIWIBFSA-N 254.574 2.276 0 1 CEAF COc1cncc2nc(CSC(C)(C)C(=O)O)[nH]c12 586959803 QFQMDDSFIGWITM-UHFFFAOYSA-N 281.337 2.063 0 1 CEAF Oc1cccc(CCc2nc3c(Cl)ncnc3[nH]2)c1 586896982 OEVWGKXBBXKCSG-UHFFFAOYSA-N 274.711 2.497 0 1 CEAF CCOC(=O)C[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443602 WLLXJMAUQMVMLK-BZNIZROVSA-N 290.315 2.155 0 1 CEAF Cc1ccnc2[nH]c(-c3c(N)cccc3C(=O)O)nc12 587251090 YNORBPHZPWSNAU-UHFFFAOYSA-N 268.276 2.214 0 1 CEAF N#CN1CC[C@@H](CC(=O)Nc2cccc(Cl)c2)C1 1857549830 AXPMSQIOXVAZHM-JTQLQIEISA-N 263.728 2.472 0 1 CEAF CC1=C[C@@H]2C(=O)c3nccc(Cl)c3C(=O)[C@@H]2N=C1 1857615914 FIJRHKCGXNHZHE-OIBJUYFYSA-N 260.680 2.130 0 1 CEAF CCCCn1c(=O)c2c(c3cc(C(N)=O)ccc31)CCC2 1772603596 AERLQXPRDLAAJX-UHFFFAOYSA-N 284.359 2.389 0 1 CEAF Oc1nc2ccc(Cl)cc2c2nc([C@@H]3CCCO3)nn12 13860986 FQNUUSRLNIBTES-JTQLQIEISA-N 290.710 2.488 0 1 CEAF COc1ccc([C@H]2[C@H]3CCCC3=NN2S(C)(=O)=O)cc1 1857546261 FSZRICURMVYVKY-JSGCOSHPSA-N 294.376 2.168 0 1 CEAF C[C@H]1SC(=O)NN=C1c1ccc2c(c1)C1(CC1)C(=O)N2 25337 OSRABMBLFJSDDJ-SSDOTTSWSA-N 287.344 2.219 0 1 CEAF CCCCOc1cncc(N2CCCNCCC2)c1 1549596 ZWANOEQKORGSAV-UHFFFAOYSA-N 263.385 2.450 0 1 CEAF COc1ccnc(C[S@](=O)c2nc3cscc3[nH]2)c1 4626910 YHQTXIPXCODMTK-LJQANCHMSA-N 293.373 2.336 0 1 CEAF CC(C)=CN1Cc2cccc3[nH]c(=O)n(c23)C[C@@H]1C 6495338 MVDZFLSDBWTBCG-NSHDSACASA-N 257.337 2.457 0 1 CEAF CCn1nc(-c2ccccc2)c2c(C)nnc-2c1O 100785633 FWLBAFVABVKZBP-UHFFFAOYSA-N 254.293 2.479 0 1 CEAF O=C(O)C1=C(C(=O)Nc2cccc(F)c2F)CCC1 26989885 YJUMDCCHISBTDM-UHFFFAOYSA-N 267.231 2.468 0 1 CEAF CCOc1ccc(Cl)cc1[C@H]1OC(=O)NC1=O 27880101 YORLWDGQTRSTLN-SECBINFHSA-N 255.657 2.046 0 1 CEAF CC[C@@H](C(=O)OC[n+]1ccn(C)c1)c1ccccc1 27546631 MDBZTIYUHBJHDQ-CQSZACIVSA-N 259.329 2.007 0 1 CEAF CCNC1=NS(=O)(=O)C(c2ccc(C)cc2)=C1C 20465532 UHORFKGHEGMECC-UHFFFAOYSA-N 264.350 2.077 0 1 CEAF C[C@H]1CC[C@@]2(O)O[C@@]13CC(C)(C)CC3=C[C@@]2(C)O 2356561374 AUNJGIKBSYUPCN-OADPDTJPSA-N 252.354 2.371 0 1 CEAF C[C@]1(O)CC[C@@H]2[C@@H]1C=CCC[C@](C)(O)[C@@H]1C[C@@H]1[C@@]2(C)O 2356583546 XECZYWPBCYXBMY-NGLPHOLESA-N 280.408 2.252 0 1 CEAF Clc1ccccc1-c1nnnn1Cc1cccnc1 34003278 OTQQUTWMWZQWBO-UHFFFAOYSA-N 271.711 2.437 0 1 CEAF O=C1CCCC[C@@H](CO)[C@H](O)C[C@H](c2ccccc2)O1 199201946 ALLUPSJXMAQVBH-RRFJBIMHSA-N 278.348 2.204 0 3 CEAF CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1cccc(O)c1C 40899923 RPJFGKOZZHLXFS-ZWKOTPCHSA-N 299.370 2.327 0 1 CEAF C[C@@]12C[C@H]3CCC[C@@](C)(O1)[C@H]3[C@](N)(CCCO)C2 85543344 RJFVLUHFNIRNGH-FQKPHLNHSA-N 253.386 2.214 0 1 CEAF biogenic,in-vitro CN1CCc2cc(-c3nc4ccc(F)nc4o3)cnc21 95564222 VVCNAGLACGQSLH-UHFFFAOYSA-N 270.267 2.416 0 1 CEAF CN(C)c1ccc(-c2nc3cnc(Cl)[nH]c-3n2)nc1 587194729 MJIDWYBTLBUSNY-UHFFFAOYSA-N 274.715 2.086 0 1 CEAF COC[C@H](C)[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587441606 LJYWQSSPWHVVTC-IYYOCNSZSA-N 262.305 2.094 0 1 CEAF Cc1cnc2[nH]c(-c3cnc(N(C)C)nc3C)nc2c1 587194324 CTUXHRMOJWQLFZ-UHFFFAOYSA-N 268.324 2.098 0 1 CEAF O[C@H](c1nc2c(F)cnc(Cl)c2[nH]1)C1CCOCC1 586914202 WKBAAQLBWDBHFJ-JTQLQIEISA-N 285.706 2.210 0 1 CEAF CNC(=O)[C@@H]1C[C@H]1c1nc2cc(Cl)c(F)cc2[nH]1 587235090 KXVOWWGTBUCZIR-PHDIDXHHSA-N 267.691 2.205 0 1 CEAF Clc1cnc(Cl)c2[nH]c(C[C@H]3COCCO3)nc12 586909876 JVZLZGKUCREMEU-LURJTMIESA-N 288.134 2.223 0 1 CEAF CSc1ccc2nc([C@@H]3CSCC(=O)N3)[nH]c2c1 587042093 IJGUYSRCZGQZIB-JTQLQIEISA-N 279.390 2.189 0 1 CEAF S=C(NCCCc1c[nH]cn1)NC1CCCCC1 13741795 OUGIUBGDWBOQEZ-UHFFFAOYSA-N 266.414 2.139 0 1 CEAF COc1cc2c(c3oc(CO)cc(=O)c13)C=CC(C)(C)O2 14682583 VFSKXTZEEVECFS-UHFFFAOYSA-N 288.299 2.478 0 1 CEAF C[C@@H](C[C@@H]1NC(=O)C(C)(C)[C@@H]1O)C(Cl)(Cl)Cl 15148636 WXVMITZTZFBSBV-LYFYHCNISA-N 288.602 2.268 0 1 CEAF C[C@H]1Cc2n[nH]c(=O)c3cc(F)cc4[nH]c(c2c43)C1 150188707 MZLDTLJZDXBQCV-ZCFIWIBFSA-N 257.268 2.278 0 1 CEAF C/C=C/C(=O)Oc1ccc2[nH]cc(CCNC(C)=O)c2c1 1857552069 YKWJUNJYDNSFHV-ONEGZZNKSA-N 286.331 2.328 0 1 CEAF CN1CCN([C@@H](c2ccccc2)c2ccccn2)CC1 28251746 RJFYHTYDNFGBOW-KRWDZBQOSA-N 267.376 2.418 0 1 CEAF CCCCCCC1=NOC[C@@]1(C)C(=O)NC[C@@H](O)CC 4213349 FXLOKRXKYUZAHR-SWLSCSKDSA-N 284.400 2.236 0 1 CEAF COc1cc2c(cc1O)[C@@]13C=C[C@H](OC)C[C@@H]1N(CC3)C2 2356422238 KGYVGKGCRKPXPT-ZLIFDBKOSA-N 287.359 2.201 0 1 CEAF Cc1ccc2c(c1)C(=O)C(=O)N2CC(=O)Nc1ccccc1 21302870 KNLPCPORAUZNEM-UHFFFAOYSA-N 294.310 2.163 0 1 CEAF OC[C@@H]1CNCCO[C@@H]1c1ccc(Cl)c(Cl)c1 115737107 DPBWDEASAJPMOL-JOYOIKCWSA-N 276.163 2.263 0 1 CEAF CC(=O)O[C@@H]1[C@@H]2[C@H]([C@@H]3[C@@H]1C3(C)C)[C@@](C)(O)CCC[C@]2(C)O 2356721495 GMVSBFBQBSROPT-ZHFLNFFSSA-N 296.407 2.122 0 1 CEAF CN1Cc2ccccc2C(=O)c2ccc(CC(=O)O)cc21 39370215 SPQHPJXDYWCSAN-UHFFFAOYSA-N 281.311 2.495 0 1 CEAF Cc1cccc2c1C[C@@H]1Sc3nnc(C)n3N=C21 72118231 NGJKNHNQNRKKDO-NSHDSACASA-N 256.334 2.178 0 1 CEAF CC1(C)C(=O)Nc2ccc3c(c21)C[C@@H]1SC(=O)NN=C31 45211032 QYKAGOSRPSGACJ-VIFPVBQESA-N 287.344 2.002 0 1 CEAF COc1ccc(N(C)c2ncnc3c2nc(C)n3C)cc1 299831832 ZQNPOARMKZXYBC-UHFFFAOYSA-N 283.335 2.448 0 1 CEAF CCCN[C@@H]1Cc2cccc3c2n(c(=O)n3CCC)C1 653845375 FHJKGVBVLIXGIQ-CYBMUJFWSA-N 273.380 2.137 0 1 CEAF C[C@H](c1nc2ccnc(O)c2[nH]1)n1cc(Cl)cn1 587081555 CFEOVOPWRGAMON-ZCFIWIBFSA-N 263.688 2.123 0 1 CEAF COc1cccc(Cc2nc3cccc(C(N)=O)c3[nH]2)c1 587930428 FTDYFMSUOXZKKR-UHFFFAOYSA-N 281.315 2.261 0 1 CEAF COc1nccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)n1 587394454 VFMWGAQLCFUZAW-ZDUSSCGKSA-N 285.303 2.082 0 1 CEAF CCc1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)n[nH]1 587438366 FHBFVGKHLQQOAY-BDJLRTHQSA-N 284.315 2.469 0 1 CEAF COC(=O)c1ccc2nc(CC[C@@H](C)CC(=O)O)[nH]c2c1 587962576 GHCGPSKPPJCFPK-SECBINFHSA-N 290.319 2.393 0 1 CEAF Cc1cnc(Cl)c2[nH]c(-c3nn(C)c(O)c3F)nc12 587155002 IEQQSYGARMRFRD-UHFFFAOYSA-N 281.678 2.165 0 1 CEAF Cc1ncc(-n2c(O)c(C)c(C)c2O)nc1Br 587940083 LHAQKDHABXNGDT-UHFFFAOYSA-N 298.140 2.366 0 1 CEAF COC(=O)[C@@H]1CCC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587399556 LOOYVDDOAPEQDB-ZBEGNZNMSA-N 289.331 2.254 0 1 CEAF O=C([C@@H]1CCCOC1)n1ncc2ccc(Cl)cc2c1=O 587651842 FUAMAWZWWCJNTD-SNVBAGLBSA-N 292.722 2.117 0 1 CEAF COc1cccc([C@]2(C)c3c(cnn3C)CCN2C)c1 963954007 FSROQYXPZTVJPN-MRXNPFEDSA-N 271.364 2.180 0 1 CEAF CCCCCC[C@@H]([C@H](C)O)n1cc2c(N)ncnc2n1 13671364 PSAZDCCGGKBZJY-JQWIXIFHSA-N 277.372 2.301 0 1 CEAF CCCNC(=O)C1(S(=O)(=O)c2ccccc2)CC=CC1 15934987 LQPWRCOZPPMUKX-UHFFFAOYSA-N 293.388 2.075 0 3 CEAF CC[C@@H]1c2ccc3cccnc3c2NS(=O)(=O)N1C 205624886 BZXVIKYZODSABG-LLVKDONJSA-N 277.349 2.288 0 1 CEAF O=C(O)Cc1cccc2c1S(=O)(=O)c1ccccc1O2 13824650 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256.349 2.249 0 1 CEAF CCc1cc(Cc2cnc(N)nc2N)cc2c1O[C@H](C)C2 29565145 TYRPKYSOJTWTJG-SECBINFHSA-N 284.363 2.118 0 1 CEAF O=c1c(NCc2ccccc2)c(Nc2ccncc2)c1=O 100081522 YFNYENFUDVWQQF-UHFFFAOYSA-N 279.299 2.033 0 1 CEAF CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1NC1CC1 20977176 UCSJJLWVNHTKJF-UHFFFAOYSA-N 280.324 2.051 0 1 CEAF Cn1c(=O)n(-c2nc3ccccc3o2)c2ccccc21 26653853 BPTJUESPQJBGOK-UHFFFAOYSA-N 265.272 2.470 0 1 CEAF C[C@@H](C(c1ccccc1)c1ccccc1)N(CCO)CCO 26013727 DZVCYTCABASWEJ-INIZCTEOSA-N 299.414 2.494 0 1 CEAF c1ccc([C@@H](Cc2ccccn2)N2CCNCC2)cc1 36093341 BAYDYCDSOWCJTI-QGZVFWFLSA-N 267.376 2.271 0 1 CEAF in-vivo COc1cccc(Cc2cnc3nc(N)nc(N)c3c2C)c1 34442162 UALHFKHFWGDTGX-UHFFFAOYSA-N 295.346 2.097 0 1 CEAF Fc1cccc(CN[C@]23O[C@H]4[C@H]5[C@@H]2[C@H]2C[C@@H]5[C@@H]5[C@@H]2[C@@H]3[C@H]45)c1 195306018 BKYSPAJPVPEZOE-GHWIEOMXSA-N 283.346 2.398 0 1 CEAF CC(=O)[C@H](c1ccc2c(O)nc(O)nc2n1)C(C)(C)C 587561679 USNWEZWTKFQMLX-SNVBAGLBSA-N 275.308 2.155 0 1 CEAF Oc1nncc2nc([C@@H]3Cc4ccccc4S3)[nH]c12 587044086 YVLALNZOGCIHPD-JTQLQIEISA-N 270.317 2.448 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cn(C)nc1C)O2 587389088 FBHNKBGRHOQWCY-MRXNPFEDSA-N 285.347 2.500 0 1 CEAF Cc1ccc(CCc2nc3cc(=N)[nH]cc3[nH]2)cc1N 587250050 FZFJRLUPJHEVAT-UHFFFAOYSA-N 267.336 2.046 0 1 CEAF Nc1ccnc2[nH]c([C@@]3(N)C[C@@H]3c3ccccc3F)nc12 587157331 SNQLETAQBHIVJH-RFAUZJTJSA-N 283.310 2.021 0 1 CEAF CC(=O)O[C@@H](C)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587401983 UMHZPISNUUOAGU-VFZGTOFNSA-N 277.320 2.253 0 1 CEAF COc1ccc([C@@H](NC(=O)OC(C)(C)C)[C@H](N)N=O)cc1 957671167 DJBFUNXGJFLBFD-VXGBXAGGSA-N 295.339 2.312 0 1 CEAF CCc1cc(NCc2cnccc2OC)c(=O)[nH]c1C 5887323 JVPVHHIOHMCLKX-UHFFFAOYSA-N 273.336 2.261 0 1 CEAF Nc1nc(OCC=C2CCCCC2)c2nc[nH]c2n1 13475140 CKEVXHGTESCKHH-UHFFFAOYSA-N 259.313 2.204 0 1 CEAF O=C1[C@H]2[C@@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1Cc1ccccc1 13577081 MDWIXJFSEIBSKG-PYHGIMPFSA-N 267.328 2.384 0 1 CEAF Cn1nc(C(=O)OC[C@@H]2CCN3CCC[C@@H]23)c2ccccc21 13681124 HSJJCSVABNNXON-JSGCOSHPSA-N 299.374 2.214 0 1 CEAF Cc1ncsc1CCCN1CCN2CCC[C@@H]2C1 19228822 GYFWPAMPUWMRCE-CYBMUJFWSA-N 265.426 2.164 0 1 CEAF COC(=O)[C@H]1[C@@H]2CC[C@@H](C[C@H]1c1ccc(OC)cc1)N2C 169371902 GNESBMMZVPTREH-QCEMKRCNSA-N 289.375 2.435 0 1 CEAF CCOC(=O)C(=O)C/C=C(/C(=O)OCC)c1ccccc1 169712678 CAPNAKRGEVDBHD-JLHYYAGUSA-N 290.315 2.155 0 1 CEAF CC(=O)c1cc(-c2cccc(CO)c2)c(=O)n2c1CCC2 203460859 MJNQJCLHCQJIHO-UHFFFAOYSA-N 283.327 2.156 0 3 CEAF CCNC[C@@H]1C[C@H]([C@H](C)c2ccc(C=O)cc2)[N@@]2C[C@H]12 2356358861 YQKFLZKZXDGNJM-ZJADBGPTSA-N 272.392 2.285 0 1 CEAF CN1CCCC2(CCN(C(=O)c3ccco3)CC2)C1 3956323 XQQATHRETLAAEW-UHFFFAOYSA-N 262.353 2.228 0 1 CEAF CCN1CC(=O)N2Cc3ccccc3-n3cccc3[C@@H]2C1 27522934 OQDJYDKXXZTWDG-INIZCTEOSA-N 281.359 2.196 0 1 CEAF c1ccc2c(c1)OC[C@](C1=NCCN1)(C1CCCC1)O2 26004470 KOJFJNVDBMKHLS-MRXNPFEDSA-N 272.348 2.389 0 1 CEAF CC(C)[C@H](N)[P@](=O)(O)C(=O)Nc1ccccc1 28702411 RRAZEZIBWVOJPW-SNVBAGLBSA-N 256.242 2.430 0 1 CEAF Cc1c(O)cc2c(C)c([C@H](C)CCO)oc(=O)c2c1O 2356334589 JXPNDSGOPUNDGA-SSDOTTSWSA-N 278.304 2.307 0 1 CEAF C[C@H]1[C@@H]2[C@@H](CC[C@]3(O)C=CC[C@H](C)[C@]23C)O[C@H]1O 2356490465 JUSXNWZMQUAENG-PHVIDMSXSA-N 252.354 2.083 0 1 CEAF CC(=O)SC[C@@H](C)C(=O)N1CCc2ccccc2C1 29562372 TVAODHVHCGFVSI-LLVKDONJSA-N 277.389 2.487 0 1 CEAF O=C(Nc1cn(-c2ccccc2)cn1)n1ccccc1=O 28757284 VPVNCVVSQQZAAY-UHFFFAOYSA-N 280.287 2.114 0 1 CEAF CC(C)n1nc(-c2ccc3c(c2)OCO3)c2c(N)ncnc21 71295472 PNBDCDXPQZPIPK-UHFFFAOYSA-N 297.318 2.385 0 1 CEAF Oc1cccc(Cn2cc(-c3cc(O)cc(O)c3)nn2)c1 73138900 GEPSOXZLMYNAAS-UHFFFAOYSA-N 283.287 2.110 0 1 CEAF CC(C)N1CCCC[C@H](NC(=O)c2ccc(F)cc2)C1=O 199718955 KMFMMXSCJZXWRO-AWEZNQCLSA-N 292.354 2.345 0 3 CEAF CC1(C)CC(=O)C[C@@]2(C)[C@H]1CC[C@@](C)(O)[C@@H]2CO 95572959 WNWZLODAMGFTNM-MYZSUADSSA-N 254.370 2.151 0 1 CEAF N=C(N)c1ccc(NC(=O)Nc2cccc(CN)c2)cc1 98208341 LNSAAROLFORION-UHFFFAOYSA-N 283.335 2.073 0 1 CEAF in-vitro COc1cc2c3c(c1)O[C@@H](c1cc(C)[nH]n1)[C@@H](C2)C3=O 587439577 LJOUROIETBEEGD-ZUZCIYMTSA-N 270.288 2.215 0 1 CEAF CC(=O)[C@@H](c1ccc2c(O)nc(O)nc2n1)C(C)(C)C 587561674 USNWEZWTKFQMLX-JTQLQIEISA-N 275.308 2.155 0 1 CEAF N=c1[nH]ccc2nc(COc3ccc(F)cc3)[nH]c12 587168603 JLQMBVFRJJZGTE-UHFFFAOYSA-N 258.256 2.089 0 1 CEAF Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccccc1 13760106 VWYPIOVWHNNYFB-UHFFFAOYSA-N 272.333 2.293 0 1 CEAF CC(C)C(=O)N[C@@H]1CCCN1C(=O)/C=C/c1ccccc1 14658452 MHTFRPKYOLEGDG-NKSUMMKUSA-N 286.375 2.421 0 1 CEAF c1ccc2c(=NCCn3ccnn3)c3c([nH]c2c1)CCCC3 1857579276 YNDNPZMPIXYWSL-UHFFFAOYSA-N 293.374 2.239 0 1 CEAF CC[C@@H]1[C@@H](NC(=O)OC)C(=O)N1[C@@H](C)c1ccccc1 1651632 DCKCSFPCQOLPRX-CYZMBNFOSA-N 276.336 2.093 0 1 CEAF COc1cc2c(cc1Br)CCNCC2 28119135 GDBBQVJRKVPDDA-UHFFFAOYSA-N 256.143 2.146 0 1 CEAF O=c1c2ccccc2nc2n(Cc3ccccc3)cnn12 28713686 AIUQSSQFNDHINZ-UHFFFAOYSA-N 276.299 2.093 0 1 CEAF C[C@@H](NCc1ccc(Oc2ccccc2)cc1)C(N)=O 27656064 DALCHMQYHCNAFV-GFCCVEGCSA-N 270.332 2.442 0 1 CEAF CO[C@@H]1C2=C(C)C(=O)O[C@@H]2C[C@]2(O)CCC[C@@H](C)[C@]12C 2356759151 MKDYKYCCPUFIBU-MJUVMGRFSA-N 280.364 2.204 0 1 CEAF CCNC(=O)[C@@H]1CCCN(C(=O)c2ccccc2F)CC1 61926690 NEPMXYYKKWOBOQ-GFCCVEGCSA-N 292.354 2.204 0 3 CEAF CO[C@H]1C(=O)N(SC)[C@H]1CCc1ccccc1 34017770 WAQLQLPOXGVWPR-NWDGAFQWSA-N 251.351 2.123 0 1 CEAF Fc1cccc(CCN[C@]23O[C@H]4[C@@H]5[C@H]6C[C@H]([C@@H]52)[C@@H]2[C@@H]6[C@@H]4[C@@H]23)c1 253677722 CWYDYWFZPBTTIM-HWKKRMKWSA-N 297.373 2.441 0 1 CEAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(COC2)N1 587833001 DKENRJZIPQUHAQ-SSDOTTSWSA-N 286.144 2.348 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc(O)n1)O2 587394062 PZOXFAHINJJTCE-ZDUSSCGKSA-N 270.288 2.384 0 1 CEAF CN[C@H](c1cccnc1)c1nc2cc(OC)cc(OC)c2[nH]1 587221689 HGQXJUKLYJXUCB-CQSZACIVSA-N 298.346 2.284 0 1 CEAF O[C@@H](c1nc2cnncc2[nH]1)c1ccccc1Cl 587058627 HNXHBRZZWKQAFT-LLVKDONJSA-N 260.684 2.088 0 1 CEAF Fc1ccc2c(c1)-c1cc(n(-c3ccc4nncn4n3)n1)O2 587875132 GDRNEZRKRVXHKB-UHFFFAOYSA-N 294.249 2.222 0 1 CEAF Cn1nncc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587518050 ZDFUXBAEAMPPCW-OAHLLOKOSA-N 283.331 2.400 0 1 CEAF CC(=O)Nc1ccccc1[C@@]1(C)c2nn(C)cc2CCN1C 963955134 NVWZDGMRDRKCDZ-KRWDZBQOSA-N 298.390 2.130 0 1 CEAF COc1cccc(/C=C/c2ccc3nc(N)nc(N)c3n2)c1 1772626337 FIYRKZFHEQQJLI-AATRIKPKSA-N 293.330 2.368 0 1 CEAF NCc1c[nH]c(=S)n1[C@H]1COc2c(F)cc(F)cc2C1 3948605 GHNQCWKGQHAFDS-SECBINFHSA-N 297.330 2.459 0 1 CEAF CC(=CCCc1ccoc1)[C@H](O)C[C@@H](O)C(C)(C)O 2356376199 NWPQNHKPZGGAJX-ZIAGYGMSSA-N 268.353 2.041 0 1 CEAF CC[C@@H]1CC(=O)NN=C1c1ccc(-n2ccnc2)cc1 29211044 IFMSLEJMFHOWPL-LLVKDONJSA-N 268.320 2.123 0 1 CEAF CCN1CCc2c([nH]c3ccc(OC)cc23)[C@H]1C(=O)O 28948088 RZWSTRMPTUDUIU-AWEZNQCLSA-N 274.320 2.180 0 1 CEAF CCCCn1c2ccc(OC)cc2c2c(=O)oc(=O)[nH]c21 28093753 DYPKTPFVGLTMNH-UHFFFAOYSA-N 288.303 2.245 0 1 CEAF CCN(CC)c1nc2ccc(OC)cc2n2cnnc12 26378010 TZGBMTDINFCZKO-UHFFFAOYSA-N 271.324 2.132 0 1 CEAF Cc1coc2c1C(=O)[C@@H]1[C@H](C)CC[C@H](O)[C@@]1(C)C2=O 2356673473 JJNFKVZLWYKHPC-JYWQCDDESA-N 262.305 2.380 0 1 CEAF CCCc1cc(Cc2cnc(N)nc2N)cc(CC)c1O 28754685 VLYJATOLYFZNCF-UHFFFAOYSA-N 286.379 2.452 0 1 CEAF COc1cc2c3c(c1)[C@@H](O)c1ccccc1[C@H]3NCC2 73165546 JDANGUZHAQZTQA-SJORKVTESA-N 267.328 2.325 0 1 CEAF COc1cc2c3c(c1)O[C@](C)(CC(OC)OC)[C@@H](C2)C3=O 587442870 ZJNXFLODKLGXMG-MEDUHNTESA-N 292.331 2.210 0 1 CEAF FC(F)(F)c1cncc(-c2nc3cnncc3[nH]2)c1 587115413 NINIXPKUPISFGA-UHFFFAOYSA-N 265.198 2.434 0 1 CEAF O=C(O)c1cccc2c1C(=O)N(c1ccc(O)c(F)c1)C2 584905607 KXNOWKVHICTJLR-UHFFFAOYSA-N 287.246 2.390 0 1 CEAF in-vitro Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1nc3ccccn3n1)O2 587395260 PEVMXNBZUVWFNK-ZDUSSCGKSA-N 294.314 2.326 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C1CC1)([C@H](C)O)O2 587404204 PPWKZRIONBXDMQ-BJOHPYRUSA-N 261.321 2.072 0 1 CEAF O=c1oc2cc(OP(=O)(O)O)ccc2c2c1CCCC2 1857595037 GIIDGDLHNDDUGS-UHFFFAOYSA-N 296.215 2.143 0 1 CEAF O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1Nc1ccccc1 1772633220 KROOXERTLNQFGO-GXYBRJDSSA-N 280.327 2.067 0 1 CEAF CCCCCC[C@@H](N)c1csc(S(N)(=O)=O)c1 13736782 JWLNMLSEQZZQDW-SNVBAGLBSA-N 276.427 2.366 0 1 CEAF CCCN[C@H]1CCc2ccc3[nH]c(C(N)=O)cc3c2C1 13832097 XVRLZUUEOHNLID-NSHDSACASA-N 271.364 2.124 0 1 CEAF O=c1cc(Cc2ccc(-c3ccccc3)cc2)nc(O)n1O 1857650121 MPSWBBBLSONEQW-UHFFFAOYSA-N 294.310 2.444 0 1 CEAF COc1cc(OC)c2c(O)cc(C[C@H](C)O)cc2c1 1630440 JSEUZEQTUXBQCS-VIFPVBQESA-N 262.305 2.486 0 1 CEAF Cc1cc(=O)c2c(O)cc3c(c2o1)C[C@@H]1[C@@H](O)CC[C@H]1C3 2356283857 DUZSFWWHSXIVRO-GAFUQQFSSA-N 286.327 2.293 0 1 CEAF CN1CC[C@@]23CC(=O)CC[C@H]2[C@@H]1Cc1ccc(O)cc13 29479629 DRLCTBKVUWSSIT-BHYGNILZSA-N 271.360 2.259 0 1 CEAF CC(=O)OC[C@]12CC[C@H](O)[C@]1(C)CC[C@@H]1[C@H]([C@@H]2O)C1(C)C 2356387745 GOXFTFFAECYLDT-GTLGIVGDSA-N 296.407 2.124 0 1 CEAF O=c1[nH]nc2c(NCc3ccccc3)nc3ccccc3n12 28638235 HSPUEMJFMVBQRV-UHFFFAOYSA-N 291.314 2.183 0 1 CEAF CC(=O)N1CCN2Cc3ccccc3-n3cccc3[C@H]2C1 27521638 OWRYBWKQSCBURD-QGZVFWFLSA-N 281.359 2.196 0 1 CEAF COc1ccc(O)c2c1C(=O)O[C@@H](CCCC(C)=O)C2 2356756919 DTZZJVJWGUYQFS-JTQLQIEISA-N 278.304 2.242 0 1 CEAF CC1(C)NC(=O)c2c1cc1cccc3c1c2C(=O)N3 2356771347 VZKCBJBVWNWDOE-UHFFFAOYSA-N 252.273 2.384 0 1 CEAF CO[C@@H]1C=CCCC[C@H](C)OC(=O)C=C[C@@H](O)C=C1 2356775121 HOWTUCZWGVMBAL-MELADBBJSA-N 266.337 2.147 0 1 CEAF CCN(CC)C(=S)Nc1ccccc1C(=O)O 42920804 LJTCAWSYCLQWBX-UHFFFAOYSA-N 252.339 2.423 0 1 CEAF C[C@H](NC1=NC(=O)[C@](C)(C(C)(C)O)S1)c1ccccc1 40848386 CMZCEXJSUSPBOR-ZUZCIYMTSA-N 292.404 2.496 0 1 CEAF COC1=C2C=CO[C@@H]2Nc2c1ccc(OC)c2OC 238779250 SACPYSHBQFRBLR-AWEZNQCLSA-N 261.277 2.357 0 1 CEAF CCNC(=O)CCc1nc2c(F)c(F)c(F)c(F)c2[nH]1 587231050 QVGHRAUDPQMZNK-UHFFFAOYSA-N 289.232 2.188 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ncc(C)[nH]1)O2 587396021 IQHYMVKRXYEJRO-GFCCVEGCSA-N 257.293 2.315 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cnns1)O2 587413980 JOAZCCFXYMFWCI-CYBMUJFWSA-N 275.333 2.309 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@H](N)C(C)C)O2 587389063 IGFIRHJEHMVMFO-CABCVRRESA-N 262.353 2.284 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1nonc1C)O2 587393956 CBZKFVMUCBTKRJ-CQSZACIVSA-N 273.292 2.149 0 1 CEAF Nc1cc2nc(C(C[C@H]3CCCN3)=C(F)F)[nH]c2cc1N 587088892 ULKKRBRLRGLRKB-SSDOTTSWSA-N 293.321 2.477 0 1 CEAF CN1CCc2cn(C)nc2[C@H]1c1cnc(-c2ccco2)nc1 963955916 SWXLJIRRCDOBNF-OAHLLOKOSA-N 295.346 2.047 0 1 CEAF CN(C)c1ccc2c(c1)SC(=S)N1CCN=C21 1857593043 HRRBQSDXCUZKKT-UHFFFAOYSA-N 263.391 2.205 0 1 CEAF C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CCC(=O)[C@](C)(OO)[C@@H]21 201718143 RGPFFVZTPABGCA-OUIVKLNBSA-N 282.336 2.192 0 1 CEAF CC[C@@H](C)C(=O)[C@H](C)c1cc(O)c(C(=O)O)c(O)c1C=O 13373365 BUBGGXXWUJXFLO-HTQZYQBOSA-N 294.303 2.327 0 1 CEAF COC(=O)C1=NN2C(=O)Nc3cc(Cl)ccc3[C@@H]2C1 13472599 YFXJXSHGARXUTH-JTQLQIEISA-N 279.683 2.161 0 1 CEAF Cn1cccc1CNC(=O)C(=O)c1c[nH]c2ccccc12 13685559 OSPCWEODDRXJTJ-UHFFFAOYSA-N 281.315 2.006 0 1 CEAF NCCCOc1cncc(/C=C/c2ccncc2)c1 14957581 KVYKDXMRLMPSGQ-NSCUHMNNSA-N 255.321 2.375 0 1 CEAF N=C(N)c1ccc(-c2cc3cccc(C(=N)N)c3[nH]2)cc1 169315966 AWJGGSAOBIHULE-UHFFFAOYSA-N 277.331 2.403 0 1 CEAF O=C1NCC2=Nc3ccccc3N[C@H](c3ccc(O)cc3)[C@@H]12 1857585092 JILXLAIHAHNYRF-JKSUJKDBSA-N 293.326 2.378 0 1 CEAF c1c2c(cc3c1[C@@H]1C[C@H]4[C@H](CC[C@@H]5NCC[C@@]354)O1)OCO2 1857587189 AZRHHNQWSIQUNH-HLNSEHPISA-N 285.343 2.269 0 1 CEAF O[C@@]1(c2ccc(-c3ncccn3)cc2)CN2CCC1CC2 3800489 RRMINTDAZGXFGR-QGZVFWFLSA-N 281.359 2.057 0 1 CEAF CCOc1ccc2nc(C(=O)O)cc(C(=O)O)c2c1 26384947 BZTXPYGHJBFIKR-UHFFFAOYSA-N 261.233 2.030 0 1 CEAF COc1ccc2c(n1)C(=O)c1ncc(OC)c3ccnc-2c13 27109262 VADKSBGLASVELY-UHFFFAOYSA-N 293.282 2.253 0 1 CEAF COC(=O)[C@]1(O)CC[C@@H]2C(=C(C)C)CC[C@@]23CO[C@H]1C3 2356400011 NIRLSXGBOHJZGH-CLWVCHIJSA-N 280.364 2.206 0 1 CEAF O=C1Nc2ccccc2[C@H]1S(=O)(=O)c1ccccc1 3597003 RKPDNDGTCPSITA-CYBMUJFWSA-N 273.313 2.154 0 1 CEAF COC(=O)[C@H]1[C@@H](c2cc(F)cc(F)c2)C[C@H]2CC[C@H]1N2 101041058 BTXOQFKISOWLCT-SYQHCUMBSA-N 281.302 2.362 0 1 CEAF Cc1cc(C)c(N2C(=O)[C@H]3[C@@H]4C=C[C@](C)(O4)[C@@H]3C2=O)c(C)c1 104443984 JDDADNDKQUJNJU-NUXNZHGMSA-N 297.354 2.445 0 1 CEAF O=C(O)CN(C(=O)c1cccc(S)c1)C1CCCC1 26972832 CWQDBGAUAMRMNW-UHFFFAOYSA-N 279.361 2.445 0 1 CEAF CCc1nnc2c(N(CC)C(C)=O)nc3ccccc3n12 26377372 DNCINNPMRFYYDC-UHFFFAOYSA-N 283.335 2.213 0 1 CEAF C[C@]1(CO)CCC[C@@]2(C)C3=C(CC[C@@H]12)C(=O)OC3 2356739189 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VAUBQVINLFXKSV-JTQLQIEISA-N 284.319 2.064 0 1 CEAF CC1(C)[C@@H]2C[C@@H](c3ccncc3)ON2C(C)(C)N1O 5499018 MMXWVGSFZSUFAB-RYUDHWBXSA-N 263.341 2.348 0 1 CEAF COC(=O)N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1 3955958 MUUKUXFNFXJKBD-AWEZNQCLSA-N 295.408 2.197 0 1 CEAF CC(C)(C)CN1CCN(CC(C)(C)C)[C@@H](C2=NCCN2)C1 29347015 HNOFEZULXDTTIM-CQSZACIVSA-N 294.487 2.067 0 1 CEAF CC1(C)OC(C)(C)c2c1nnc(-c1ccc(F)cc1)[n+]2[O-] 27553552 ADAPIBNIZBPPEC-UHFFFAOYSA-N 289.310 2.417 0 1 CEAF C[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(F)c(Cl)c1 117252128 WJEVBKQGPZPUSR-YUMQZZPRSA-N 272.707 2.350 0 1 CEAF CC=C[C@@H]1CO[C@]2(C)Oc3cc(C)oc(=O)c3C[C@@H]12 2356491790 PTWFCYRSHMFZKL-IFUGULHKSA-N 262.305 2.438 0 1 CEAF CN1CCO[C@](O)(c2ccc(-c3ccccc3)cc2)C1 27707444 MITKQGURPOQWJF-KRWDZBQOSA-N 269.344 2.461 0 1 CEAF C[C@H]1C=C[C@@H]2[C@H](O)[C@H](C)CC[C@H]2[C@@]1(C)C(=O)CCO 2356719199 QICPCLSKODQDII-OBGDMFJYSA-N 266.381 2.173 0 1 CEAF CC(C)=CCC=C(C)[C@@H]1CN[C@@H](C(=O)O)[C@H]1CC(=O)O 2356824119 GSLRBTJVJMDETK-SGMGOOAPSA-N 281.352 2.053 0 1 CEAF Cc1ccccc1C1=NO[C@@H]2CN(C(=O)NC(C)C)C[C@@H]12 74379371 IURCQDASMLFZHD-ZIAGYGMSSA-N 287.363 2.148 0 3 CEAF CC(=N)[PH](O)(O)C[C@H](CCCc1ccccc1)C(=O)O 79032720 APKOPTDAHQBQKO-ZDUSSCGKSA-N 299.307 2.272 0 1 CEAF C[C@H]1C=C2C(=O)OC[C@H]2[C@H](O)[C@H]2CC(C)(C)C[C@@H]21 85876810 WAZRIBIDVKNFFE-JUJYEKSXSA-N 250.338 2.149 0 1 CEAF in-man CCN1C(=O)N[C@H]2C(=C1C)C(=O)Nc1cccc(F)c12 40979783 PNLUDBVVKYRLKZ-LBPRGKRZSA-N 275.283 2.138 0 1 CEAF Cc1cc2nc3n(c2cc1C)C(=O)c1nccnc1-3 49112207 OPWVXTPUPKAODP-UHFFFAOYSA-N 250.261 2.112 0 1 CEAF Cc1ccc2c(c1)[C@H]1c3ccccc3[C@H]2[C@@H]2C(=O)NC(=O)[C@H]21 299807001 PRCBEQALNLIXSO-NCOADZHNSA-N 289.334 2.475 0 1 CEAF C=C(NC(C)=O)c1nc2ccc(Br)cc2[nH]1 587202251 CLQCLIJDMABCMV-UHFFFAOYSA-N 280.125 2.432 0 1 CEAF COc1cc2c3c(c1)O[C@]1(C[C@@H]4CC[C@H](C1)N4C)[C@@H](C2)C3=O 587443843 MEENIUVLCLAAEM-JPVZDGGYSA-N 299.370 2.438 0 1 CEAF CSc1ccc2nc(C[C@@H]3COCCO3)[nH]c2c1 586911521 ZWEKVOZSEUOERZ-SECBINFHSA-N 264.350 2.243 0 1 CEAF COC(=O)C[C@H](C)Cc1nc2cncc(Cl)c2[nH]1 587783173 HHHRJGXKBKTBNS-SSDOTTSWSA-N 267.716 2.353 0 1 CEAF N=c1[nH]cc2nc(CCc3cc4ccccc4o3)nc-2[nH]1 586906293 AXNRBOKTFOBQIS-UHFFFAOYSA-N 279.303 2.248 0 1 CEAF COc1cc2nc(C[C@@H]3CCC(=O)[C@@H]3C)[nH]c2cn1 587963849 UOGIKGSXGMIXQZ-BDAKNGLRSA-N 259.309 2.124 0 1 CEAF Oc1ccc2c(c1)[C@]1(CCN(CC(F)(F)F)C1)NCC2 963354710 YVLNNCOJGDGWEO-CYBMUJFWSA-N 286.297 2.001 0 1 CEAF COc1ccc2sc(C(=O)N3CCOCC3)cc2c1 1772589280 DKMSAAAEPBQGRM-UHFFFAOYSA-N 277.345 2.382 0 1 CEAF CCN(CC)C(=O)Cn1ncc2c1-c1ccccc1OC2 5055176 JSFROBRDZNMQLU-UHFFFAOYSA-N 285.347 2.311 0 3 CEAF O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CNCC2 19672197 JXFAUUNABRFCOX-UHFFFAOYSA-N 288.372 2.133 0 1 CEAF CCNC(=O)[C@@H](C)Cn1nc(C)c(Br)c1C 165032560 LBYIQWZTFSCFMZ-ZETCQYMHSA-N 288.189 2.035 0 1 CEAF O=C1N=C2Nc3ccccc3C(=O)N2/C1=C/c1ccccc1 1649754 AQWOGTVZOMEHRH-GXDHUFHOSA-N 289.294 2.492 0 1 CEAF CC(C)N1C[C@@H]2C[C@@H](CN(C(=O)c3ccccc3)C2)C1 5064 UXOFXTUCXRNLFA-GASCZTMLSA-N 272.392 2.489 0 1 CEAF CC[C@H](C)NC(=O)c1cnn2c(C)c3c(nc12)CCCC3 3035466 SYRAAYKQJSWOFL-JTQLQIEISA-N 286.379 2.445 0 3 CEAF Cc1nnc(C)n1NC(=N)c1ccc(C(F)(F)F)cc1 26996064 HFTLHGNSMFCPIJ-UHFFFAOYSA-N 283.257 2.483 0 1 CEAF CN1[C@@H]2CC[C@@H]1CC(NC(=O)N1CCc3ccccc31)C2 102161184 CTTKONHMPVLOOT-HUUCEWRRSA-N 285.391 2.384 0 1 CEAF O=C1NC(=O)[C@H](Cc2ccc(OCC3CC3)cc2)S1 26507535 WVFMNWPQBSBRCK-LBPRGKRZSA-N 277.345 2.370 0 1 CEAF CC(C)C[C@@H](N)[P@@](=O)(O)OC[C@@H](CC(C)C)C(=O)O 29347623 TZYPULNAMDNJEQ-MNOVXSKESA-N 295.316 2.266 0 1 CEAF O[C@H](COCCCc1ccccc1)[C@@H]1CCCCN1 26253179 PAWPHGFYSPEYBZ-JKSUJKDBSA-N 263.381 2.139 0 1 CEAF O=Cc1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12 2356865482 WLKNPWLVJAXLLA-UHFFFAOYSA-N 298.250 2.389 0 1 CEAF CCCCOC(=O)c1coc2cc(O)cc(O)c2c1=O 49069120 QXQGHRJSUBLSMH-UHFFFAOYSA-N 278.260 2.161 0 1 CEAF CC[C@@H](C)C1=C[C@@H]2C(C(F)(F)F)=CC(=O)N[C@H]2C=C1N 195022135 NGMUWXAXOBQUEN-GMEUVTARSA-N 286.297 2.418 0 1 CEAF Cc1nnc(NC(=O)NC23CC4CC(CC(C4)C2)C3)o1 96271174 KFKMUKYFTZWIAM-UHFFFAOYSA-N 276.340 2.468 0 1 CEAF N=c1c(C(N)=O)cc(Cl)cn1Cc1ccc(Cl)cc1 147512006 FTLQLJNUXOEDBT-UHFFFAOYSA-N 296.157 2.422 0 1 CEAF COc1c(O)cc([C@H](O)Cc2ccccc2)cc1O 95486136 FTHOMYLIPCDOMG-GFCCVEGCSA-N 260.289 2.383 0 1 CEAF biogenic,in-vitro CNC(=O)c1ccc(-c2cccc(Cl)c2)c(N)n1 473121704 QUKDVGDLCXIKEW-UHFFFAOYSA-N 261.712 2.344 0 1 CEAF Cc1cc2ccnc(NC3CCN(C)CC3)c2nc1O 473135263 NIICMSUPKVSZFI-UHFFFAOYSA-N 272.352 2.150 0 1 CEAF N[C@H](N=O)c1ccc2nc(C3CC4(COC4)C3)[nH]c2c1 586917928 VGSHAUBYMJFTMA-GFCCVEGCSA-N 272.308 2.181 0 1 CEAF NC(=O)c1ccc2nc(COc3ccc(F)cc3)[nH]c2c1 587169185 VITHUFTZNMPJIE-UHFFFAOYSA-N 285.278 2.380 0 1 CEAF N=c1ncc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c[nH]1 587511215 NXNHDTXBTPWLMT-OAHLLOKOSA-N 295.342 2.474 0 1 CEAF CN(C)C(=O)Cc1nc2cc(Cl)c(F)c(F)c2[nH]1 587198136 ZHURDOOHMYDWHR-UHFFFAOYSA-N 273.670 2.125 0 1 CEAF N=c1cc2nc(C3(c4ccccc4O)CC3)[nH]c2c[nH]1 586896694 JHLUXVKXIHPNSL-UHFFFAOYSA-N 266.304 2.156 0 1 CEAF C[C@@H]1O[C@H]1c1nc2ccc(Br)c(O)c2[nH]1 586918605 OYGVGDJZUAMEDW-AJAUBTJJSA-N 269.098 2.491 0 1 CEAF Cc1[nH]c2cc(Cl)c(F)cc2c1C(=O)NCC(=O)O 587631830 WKJPFOUTYLTYDM-UHFFFAOYSA-N 284.674 2.083 0 1 CEAF CC(=O)[C@@H](c1cc2c3c(cccc3n1)CC2)[C@@H]1CCC(=O)N1 587211746 KYRNMZAKZCBAPL-WMLDXEAASA-N 294.354 2.285 0 1 CEAF COC(=O)c1cc([C@@H]2NCCc3c(C)ccnc32)co1 963090993 SXPLEFKESQKEGH-ZDUSSCGKSA-N 272.304 2.005 0 1 CEAF FC(F)(F)c1cc(-c2ccco2)nc(-n2cncn2)n1 426687 REMIGOPQHRHBLQ-UHFFFAOYSA-N 281.197 2.336 0 1 CEAF O=c1cc(-c2cccc(F)c2)oc(N2CCOCC2)c1 13538722 WBFLEGHXVSARIM-UHFFFAOYSA-N 275.279 2.283 0 1 CEAF COc1cc(Br)c2c(c1C[C@@H](C)N)CCO2 13860962 PKJQSBXFDIUPBW-SSDOTTSWSA-N 286.169 2.282 0 1 CEAF COc1cc2c3c(c1O)C1(CCC(O)CC1)C[C@@H]3NCC2 14618481 PPRCPJNOUHNSOE-JKGQDXBKSA-N 289.375 2.164 0 1 CEAF C[C@]12Cc3ccccc3C[C@](O)(N1)c1ccccc12 596190 UJERUUHOTAXCQD-IAGOWNOFSA-N 251.329 2.449 0 1 CEAF Nc1nc(Cl)c2cn(CCc3ccccc3)nc2n1 103263515 FRQJCYKNYRQSMZ-UHFFFAOYSA-N 273.727 2.305 0 1 CEAF Cc1c(C2CCOCC2)c(=O)on1C(=O)N1CCCCC1 26846894 MGFYLJXZKULJFY-UHFFFAOYSA-N 294.351 2.098 0 1 CEAF NCCNC(=S)Nc1ccnc2cc(Cl)ccc12 28950233 DXEBRMWEINYSTR-UHFFFAOYSA-N 280.784 2.133 0 1 CEAF O=C1NC(=O)N(c2ccc3[nH]cnc3c2)[C@H]1c1ccccc1 113894685 HZEIAWPYZBVCBW-AWEZNQCLSA-N 292.298 2.360 0 1 CEAF Cc1nc2ncnn2c2c1CCN2[C@@H](C)CC(C)C 28090869 HENNCVMYMJIUIS-JTQLQIEISA-N 259.357 2.230 0 1 CEAF O=c1cccccc1N1CCN(CCc2ccccc2)CC1 29561213 QIRHZDQSERRMTC-UHFFFAOYSA-N 294.398 2.412 0 1 CEAF COC[C@]1(O)[C@@]2(CCC[C@@H]2O)[C@H]2CC[C@@]1(C)C2(C)C 2356745806 YMEIAOWQTAQOFT-YERCRUGSSA-N 268.397 2.351 0 1 CEAF CC(C)[C@]1(O)CC[C@H](C)[C@@]2(O)CC[C@](C)(O)C=C21 2356827826 IPYRVXNFBKIBNA-MHEUCROKSA-N 254.370 2.006 0 1 CEAF CNc1ccc([C@H](O)Cn2nnc3ccccc32)cc1 34821674 BZISPZAAVWUUHC-OAHLLOKOSA-N 268.320 2.207 0 1 CEAF CC(=O)NC[C@H]1CN(c2ccc3ccccc3c2)C(=O)O1 40503969 BORPAXGBGSKJAG-HNNXBMFYSA-N 284.315 2.301 0 1 CEAF CCC(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1 45387853 CGUIRIXTYBFSOF-ZDUSSCGKSA-N 294.782 2.357 0 1 CEAF N[C@H]1CCc2cccc(-c3ccncc3)c2CC1=O 473081773 DEXUXZGVPJZEIA-HNNXBMFYSA-N 252.317 2.134 0 1 CEAF COc1ccc2c(=O)c(Cn3ccnc3)coc2c1 653711614 ZDCWVUORJCJNGQ-UHFFFAOYSA-N 256.261 2.046 0 1 CEAF CN(C)C(=O)c1cc(Cl)cn(Cc2ccccc2)c1=N 653852899 DQPKXUOFRYXKNH-UHFFFAOYSA-N 289.766 2.371 0 1 CEAF Oc1nncc2nc(COC/C=C/c3ccccc3)[nH]c12 587781686 XYZJOVJBHSHIGL-QPJJXVBHSA-N 282.303 2.289 0 1 CEAF O=C(O)[C@@H]1NC[C@H]2CCc3c(nc4cccc5c4c3CC5)[C@@H]21 587211414 FQTSHOGWGHSEIH-IGGJQXEISA-N 294.354 2.036 0 1 CEAF Nc1ncnc2[nH]c([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)nc12 586892211 VJEIXEZKKDRKNV-BZKAFXDJSA-N 269.352 2.403 0 1 CEAF COc1ccc2c(c1)-c1nc3nc(O)nc(O)c3cc1CC2 587561320 NUCCLMMHIDAFSO-UHFFFAOYSA-N 295.298 2.210 0 1 CEAF CCc1oc2ccccc2c1-c1nc2c(O)nc(=N)[nH]c2[nH]1 586902574 BTCQCOAIMFTHDT-UHFFFAOYSA-N 295.302 2.447 0 1 CEAF Oc1cccc([C@H](O)c2nc3cc(Cl)ncc3[nH]2)c1 586887964 APWOSCWANLZJJS-LBPRGKRZSA-N 275.695 2.399 0 1 CEAF Oc1nc(O)c2ccc(CCC(F)=C(F)F)nc2n1 587368246 FDRNEVQUBSHCFB-UHFFFAOYSA-N 271.198 2.446 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@H]1COC(C)(C)O1)O2 587406264 APVRNFUEQJJNQL-CHWSQXEVSA-N 277.320 2.063 0 1 CEAF CCCc1sc(=N)[nH]c1-c1nc2cnccc2[nH]1 587013617 ULZYIMKOODVAOJ-UHFFFAOYSA-N 259.338 2.446 0 1 CEAF CCOC(=O)[C@H](NC(C)=O)c1cc2c3c(cccc3n1)CC2 587212001 APHQWUXNJHHYMO-MRXNPFEDSA-N 298.342 2.074 0 1 CEAF Nc1c(F)cc(-c2nc3nc(Cl)c[nH]c-3n2)cc1F 587134831 NXKQIMADALXXMI-UHFFFAOYSA-N 281.653 2.485 0 1 CEAF COc1cc2c3c(c1)O[C@]1(CCN(C)C[C@H]1C)[C@@H](C2)C3=O 587435687 IEHVIGJUYAYATP-PGQWDYDZSA-N 287.359 2.153 0 1 CEAF CCC(=O)[C@@H](C)SC(=S)NCCCC[S@](C)=O 1857652799 HWPLHKVUHNSEMX-XLFHBGCDSA-N 295.495 2.120 0 1 CEAF Cn1c(C(=O)Nc2ccncn2)cc2sccc21 1772654914 JJUBVZBPCOBOPO-UHFFFAOYSA-N 258.306 2.282 0 1 CEAF CCCCC(=O)N1CCC(c2cc(OC)ccc2N)=N1 13584739 DWUWRNLZEFLEBY-UHFFFAOYSA-N 275.352 2.404 0 1 CEAF O=c1c(-c2ccc(F)cc2)nc2cncnc2n1C1CC1 4238530 IWXUUVGJVOACMX-UHFFFAOYSA-N 282.278 2.328 0 1 CEAF CCCC(=O)N1CCC[C@]2(O)c3ccccc3N(C)[C@H]12 1857620846 RLULRJMQTLSDSR-CVEARBPZSA-N 274.364 2.073 0 1 CEAF CNCCc1ccc2c(c1)N=C(N)[C@]1(F)CCC[C@H]21 3975716 RHGIHOAEILTQBV-DOMZBBRYSA-N 261.344 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272.392 2.489 0 1 CEAF C[C@H](O)CC[C@H](C)C=C1CN2CCC[C@H]2[C@@](C)(O)C1 2356434236 JKLNTQRRLOXRDE-SDADXPQNSA-N 267.413 2.329 0 1 CEAF O=c1c(CCc2ccccc2)nc2cncnc2n1C1CC1 4238458 VRCQXAYIACANPN-UHFFFAOYSA-N 292.342 2.307 0 1 CEAF O=C1NCCc2[nH]c(-c3ccnc(-c4cccnc4)c3)cc21 28645401 FQYJHZDVUMKRTO-UHFFFAOYSA-N 290.326 2.425 0 1 CEAF CC(=O)O[C@]1(C)C[C@H](O)[C@@]23C[C@H]1C(C)(C)[C@@H]2C[C@H](O)[C@H]3C 103085366 FJSCOUUZFFSRAM-VXZZJCSESA-N 296.407 2.122 0 1 CEAF CC(C)[C@H]1SC(N[C@H]2C[C@H]3CC[C@H]2C3)=NC1=O 116646833 HSBAWYZAAMESPW-XWLWVQCSSA-N 252.383 2.419 0 1 CEAF COC1=C2C(=O)OC[C@@H]2[C@]2(C)CCCC(C)(C)[C@H]2[C@@H]1O 2356608773 HNMFXTFSDXGPBX-GOBQXLPFSA-N 280.364 2.267 0 1 CEAF CC(=O)NCn1cc(-c2ccc(-c3ccco3)cc2)c(=O)o1 28524838 GUKWFCBOCOSLJI-UHFFFAOYSA-N 298.298 2.462 0 1 CEAF CC(C)=CCC[C@@]1(C)[C@H]2C[C@@]1(O)CC[C@@]2(O)CO 2356789227 DAVBJMRJVIPBFV-BARDWOONSA-N 254.370 2.007 0 1 CEAF CO[C@]1(C)c2ccccc2-c2ccc(C(=O)NC(=N)N)cc21 35977629 VEJQXTIXIZYEDK-QGZVFWFLSA-N 295.342 2.200 0 1 CEAF NC(=O)c1ccc2[nH]nc(-c3ccc(F)cc3)c2c1 136538871 BQMUTWOGLIMRPT-UHFFFAOYSA-N 255.252 2.468 0 1 CEAF CC1(C)C[C@H](O)C[C@@]2(C)[C@H]1CC=C1COC(=O)[C@@H]12 40894594 LBTUETJAZNSVAD-OHTBPHCPSA-N 250.338 2.293 0 1 CEAF c1cnc(N2CC[C@H]3[C@@H]2CCN3Cc2cccs2)nc1 96092100 ZKVLEMFNCKCHIK-KBPBESRZSA-N 286.404 2.391 0 1 CEAF CC1=C[C@@]23CC(C)(C)C[C@@]2(O)[C@H](C)CC[C@]1(O)O3 238785823 LDXLZXLUTNJIJZ-QZKOUSHUSA-N 252.354 2.371 0 1 CEAF N=c1ccc(C2CCCCC2)nn1CCCC(=O)O 377453204 FAOSYQXHGHQWHS-UHFFFAOYSA-N 263.341 2.275 0 1 CEAF C[C@@H]1CC[C@H](O)[C@@]2(C)[C@@H](O)C[C@@H]3C[C@]12OC3(C)C 473105492 SKBJIXBIHADDTL-QIWTVSAUSA-N 254.370 2.102 0 1 CEAF COc1ccc2nc(NC(=O)c3cc(N)ccc3O)[nH]c2c1 299837910 PPKOTWAVFFISIY-UHFFFAOYSA-N 298.302 2.112 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@@H]1CCCOC1)O2 587407205 ASKIGBNHUWILAV-YGRLFVJLSA-N 261.321 2.338 0 1 CEAF COC(=O)c1cc2nc(C(C)(C)CSC)[nH]c2cn1 586969696 VUCOYFBYYVPOGE-UHFFFAOYSA-N 279.365 2.385 0 1 CEAF COc1cc2c3c(c1)O[C@@]1(CC[C@H]4CC[C@H]1N4C)[C@@H](C2)C3=O 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COc1ccc(C(=O)O[C@@H]2C[C@H]3CCC[C@@H]2N3C)cc1 26505001 VZTTVKVJXPYGQK-VHDGCEQUSA-N 275.348 2.477 0 1 CEAF Cc1cc(-c2ccccc2)n[n+](CC[C@H](C)C(=O)O)c1N 26501562 MNHHVXOGRNCJDS-NSHDSACASA-O 286.355 2.038 0 1 CEAF O=c1[nH]c2nonc2nc1Nc1ccccc1C(F)(F)F 1911580276 BVZUBCPRDANWFM-UHFFFAOYSA-N 297.196 2.069 0 1 CEAF c1cc2c(cc1CN1CCCC3(COC3)C1)OCO2 49111134 YVIHSPUQYDDGFN-UHFFFAOYSA-N 261.321 2.028 0 1 CEAF CC1(C)C[C@H]2[C@H]1CC[C@@]1(C)O[C@@]2(CO)CC[C@H]1O 146743414 HDEDHTVUKLACPT-BUONHZGMSA-N 254.370 2.104 0 1 CEAF Cc1coc2c1C[C@@]1(C)[C@H](C2)C[C@H](O)[C@@H](O)[C@@H]1C 238776692 MQPHPJPMDMOCMP-YLHIVMMESA-N 250.338 2.071 0 1 CEAF COC(=O)/C(C)=C/[C@H](C)C[C@H](C)C[C@](C)(O)[C@H](C)O 254100956 CKWFXHNQQBEUKJ-DBLWZOBWSA-N 272.385 2.290 0 1 CEAF Cc1ccc(C)c2[nH]c(/C=C\S(C)(=O)=O)nc12 586924638 DIBOKAXDRUMXOQ-SREVYHEPSA-N 250.323 2.195 0 1 CEAF COC(=O)C[C@H](C)Cc1nc2ccc([C@@H](N)N=O)cc2[nH]1 587788063 ZSUYOHHMTBAILN-CLAHSXSESA-N 290.323 2.028 0 1 CEAF Cc1cc(O)n(-c2cnc(C)c(Br)n2)c1O 587939163 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VBFINEQLTLSUPP-UHFFFAOYSA-N 257.293 2.078 0 1 CEAF CCNc1nnc(Cn2c(=O)oc3ccc(C)cc32)s1 28868891 POHHEJYZWLNOAY-UHFFFAOYSA-N 290.348 2.235 0 1 CEAF COC(=O)c1c(N)oc2c1c(C)c(O)c1ncccc12 66080113 CWFQYTQAZUFCSD-UHFFFAOYSA-N 272.260 2.364 0 1 CEAF COC(=O)C(C)=CCOc1ccc2ccc(=O)oc2c1 2356662494 SBIVFAIMPAXKOI-UHFFFAOYSA-N 274.272 2.291 0 1 CEAF CCC1=C2[C@H](CC(C)(C)[C@H]2O)[C@](C)(O)CC[C@H]1CO 2356721404 DBEFMCCAWQYJLP-YLUJIRGKSA-N 268.397 2.253 0 1 CEAF C/C(=C\C[C@@]12CCN(C)[C@@H]1Nc1ccccc12)CO 33836409 YUFJTBNXHFFQKN-FKZPHDOYSA-N 258.365 2.340 0 1 CEAF NC(=O)C[S@@](=O)Cc1ccccc1-c1ccc(F)cc1 35899117 WSLVWTSNRBSDOL-HXUWFJFHSA-N 291.347 2.227 0 1 CEAF CCCCC/C=C\[C@H]1CC(=O)NCCCNCCCCN1 34556310 MARPCEKTLJUZQK-DIEDAUMRSA-N 295.471 2.361 0 1 CEAF O=C(O)[C@@H]1CC=C[C@H]2CCN(C3CCCCC3)C(=O)[C@H]21 36388123 FRUSERMQRBBPRT-IACUBPJLSA-N 277.364 2.445 0 1 CEAF NC[C@H]1CC[C@@H](Oc2ccc3c(=O)[nH]ccc3c2)C1 43194765 LANVSAIPMOBGCW-CMPLNLGQSA-N 258.321 2.034 0 1 CEAF Cc1cc(N)n2nc(SCc3ccccc3)nc2n1 95573250 YADKEMSSYKJABZ-UHFFFAOYSA-N 271.349 2.307 0 1 CEAF CCOC(=O)Cc1nc2ccc(C(C)(C)C)nc2[nH]1 587777653 VSBWLPNRMYQARF-UHFFFAOYSA-N 261.325 2.361 0 1 CEAF COc1cccc2nc(Cc3ccc(C(=O)O)cc3N)[nH]c12 587250480 VLXCRRGNIWRRKT-UHFFFAOYSA-N 297.314 2.443 0 1 CEAF CN[C@@H](c1cccnc1)c1nc2cccc(C(=O)OC)c2[nH]1 587227516 YUAFOTHUOLZDMY-ZDUSSCGKSA-N 296.330 2.053 0 1 CEAF C[C@@H]1C(=O)CC[C@@H]1Cc1nc2cc3nc(O)[nH]c3cc2[nH]1 587963826 UBNQBQXXEQSSPN-JGVFFNPUSA-N 284.319 2.303 0 1 CEAF COc1nccc2nc(-c3ccc(F)c(N)c3)[nH]c12 587139799 XLLUIKNVRZTXIU-UHFFFAOYSA-N 258.256 2.355 0 1 CEAF C[C@H]1CNC(=O)C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587528194 XWZUYIGESDWGTQ-BBATYDOGSA-N 299.370 2.425 0 1 CEAF CC1=CC[C@@]2(C[C@@H]1O)[C@@H](C(N)=O)CC[C@H]2C(C)C 1857611055 RHVMHLCRIZQGNC-XFMPKHEZSA-N 251.370 2.241 0 1 CEAF COc1ccc(-c2ccc3nnc(C)n3n2)cc1OC 1772654057 SBNMXRKZAVLTHG-UHFFFAOYSA-N 270.292 2.117 0 1 CEAF CCC[C@@]1(C)N=C(N)N=C(N)N1c1cccc(Cl)c1 13559304 SKJYINOHXUZOKK-ZDUSSCGKSA-N 279.775 2.306 0 1 CEAF O[C@@]12[C@H]3[C@H]4[C@@H]5C[C@@H]6[C@H]4[C@@H]3[C@@H]([C@H]6[C@H]51)N2CC1CCCCC1 169291572 RRBNCHNWWUXYEM-CKZKSATBSA-N 271.404 2.327 0 1 CEAF CC1(N=c2nc(-c3ccncc3)[nH]c3cnccc23)CC1 1857544543 KCWQIAOSJJWFIG-UHFFFAOYSA-N 277.331 2.473 0 1 CEAF Cc1nc2ccc(-c3cc(N)[nH]c(=N)c3)nc2n1C1CC1 1857560291 HQAFQRVIFUNAKT-UHFFFAOYSA-N 280.335 2.131 0 1 CEAF O=C(O)[C@H]1C[C@@H]1c1nc(O)c2c3c(sc2n1)CCC3 1857636632 FSTPDNMLAIYLTA-BQBZGAKWSA-N 276.317 2.074 0 1 CEAF Oc1ccc(Nc2cncc(N3C[C@@H]4C[C@H](C3)N4)c2)cc1 1857745758 LKOFWOBOOSHEEE-OKILXGFUSA-N 282.347 2.081 0 1 CEAF CCCOc1nc(C[C@@]2(C)CCCO2)cc(OC)n1 27523126 DUGXFBFPIUANRF-CQSZACIVSA-N 266.341 2.386 0 1 CEAF CCOC(=O)c1c(C)cc(=O)n2c1[nH]c1ccccc12 102965291 AMJUULQMLIEISB-UHFFFAOYSA-N 270.288 2.266 0 1 CEAF CN(C)CCN1CC[C@@H](C2C3CC4CC(C3)CC2C4)C1=O 26189606 WHAWKEUXEMPHQH-IKXAHOJESA-N 290.451 2.469 0 1 CEAF COCCN(N)c1nc2cc(C(F)(F)F)ccc2o1 29415792 BLXSEPMNCJMHKO-UHFFFAOYSA-N 275.230 2.173 0 1 CEAF C[C@@H]1CC[C@@H]2CC(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32O4 27425143 LNPWBYLLMLESHW-XHAIQEHWSA-N 252.310 2.217 0 1 CEAF COc1nc(N)c(CN)c(-c2ccc(Cl)cc2Cl)n1 27106549 JWBDDXLIGUBGSF-UHFFFAOYSA-N 299.161 2.500 0 1 CEAF CC(C)(Oc1ccc(Cn2ccnc2)cc1)C(=O)O 36242037 SESYHEBVGCTPDN-UHFFFAOYSA-N 260.293 2.173 0 1 CEAF CCN1CCN(c2ncc(C)c(NCCC(C)C)n2)CC1 82202013 KCIZXOCDFWJYPK-UHFFFAOYSA-N 291.443 2.385 0 1 CEAF C[C@@]1(c2cc(Nc3ccon3)ccc2F)COCC(N)=N1 143004054 QRXTWNWAFMAMIP-AWEZNQCLSA-N 290.298 2.160 0 1 CEAF Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](O)C1 95578961 YGCGXSAHRCHNJB-VHSXEESVSA-N 256.309 2.307 0 1 CEAF Cc1cc(=N)n(CCCC(=O)O)nc1-c1ccccc1 377841247 XRZAUUKPCFRSQU-UHFFFAOYSA-N 271.320 2.203 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1[nH]ccc1C(=O)O)O2 587395662 DTTNFUJUFOICDK-LBPRGKRZSA-N 286.287 2.310 0 1 CEAF O=C(O)[C@@H]1NC[C@@H]2c3nc4cccc5c4c(c3CC[C@@H]12)CC5 587211888 MHINBQODMLHNDO-IIYDPXPESA-N 294.354 2.036 0 1 CEAF Oc1nc(-c2nc3ccc(Cl)nc3[nH]2)cs1 587017306 KTFIEJNAHAKPNZ-UHFFFAOYSA-N 252.686 2.440 0 1 CEAF CC1(C)CCC(Cc2nc3c[nH]c(=N)[nH]c-3n2)CC1 587959927 CACREFNLXIITAO-UHFFFAOYSA-N 259.357 2.476 0 1 CEAF Fc1ccc2c(c1)C[C@H](c1nc3cncnc3[nH]1)O2 587173708 HGKQZPVFOWGZAN-LLVKDONJSA-N 256.240 2.168 0 1 CEAF Oc1nccc2nc([C@@H]3C[C@@H](O)c4ccccc43)[nH]c12 586900265 BBXVASMKCOEJDU-ZYHUDNBSSA-N 267.288 2.233 0 1 CEAF NCc1[nH]c2cc(Cl)c(F)cc2c1CC(=O)O 587630743 CCVXXADFOCTVKE-UHFFFAOYSA-N 256.664 2.046 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cnns1)O2 587413981 JOAZCCFXYMFWCI-ZDUSSCGKSA-N 275.333 2.309 0 1 CEAF CNC(=O)[C@@H]1C[C@@H]1c1nc2cc(C)c(Cl)cc2[nH]1 587235675 PVCZWTAYGLFKFR-JGVFFNPUSA-N 263.728 2.374 0 1 CEAF CCOC(=O)Cc1nc2c(C)c(Br)cnc2[nH]1 587777325 DJSYWCCMXJSAFB-UHFFFAOYSA-N 298.140 2.134 0 1 CEAF COc1ccc(C2=NNC(=O)CC(C)(C)C2)cc1OC 1772628244 TXGBLKLYJKPQIP-UHFFFAOYSA-N 276.336 2.344 0 1 CEAF CC1CCN(Cc2no[n+]([O-])c2-c2ccc(F)cc2)CC1 1857642267 ZCFPVORHXVQQTF-UHFFFAOYSA-N 291.326 2.346 0 1 CEAF Cc1cc(Nc2ccc(Cl)cc2)n2nnnc2n1 3958774 HJTIWNXWLZCSPM-UHFFFAOYSA-N 260.688 2.225 0 3 CEAF Cc1cccc(CNc2nc3nc4c(c(O)n3n2)CCC4)c1 4741935 APJIHXHSZFJYEG-UHFFFAOYSA-N 295.346 2.239 0 1 CEAF O=C1CN(C2CCCCC2)C(=O)CN1C1CCCCC1 59621721 HRKKEDIGVCIPNM-UHFFFAOYSA-N 278.396 2.323 0 1 CEAF COC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)C[C@@H]2CC[C@H]1N2C 27181098 GNESBMMZVPTREH-ARLBYUKCSA-N 289.375 2.435 0 1 CEAF COc1ccc2c(c1)O[C@@H](C)[C@H](n1ccnc1)C2=O 27407488 CJFKUNZCKIDNLW-ZANVPECISA-N 258.277 2.097 0 1 CEAF O=C(CCCO)c1ccc(OCCCc2c[nH]cn2)cc1 26477027 KQJATLJCPMATTG-UHFFFAOYSA-N 288.347 2.377 0 1 CEAF COc1cc([S@@](C)=O)ccc1-c1cn2cccnc2n1 27556291 NVBGVCAKRWLWNU-FQEVSTJZSA-N 287.344 2.142 0 1 CEAF CCCc1sc(N)nc1-c1cccc(P(=O)(O)O)c1 66103234 WBKHXSIHINCADN-UHFFFAOYSA-N 298.304 2.148 0 1 CEAF CC(C)C(=O)NCCCCNC(=O)C=Cc1ccccc1 2356564132 IXVFZMSDMKUPSM-UHFFFAOYSA-N 288.391 2.368 0 1 CEAF C[C@]12CCC(=O)N1C[C@@H](COc1ccc(Cl)cc1)O2 27523692 FMIGRZQNIZZWIJ-JSGCOSHPSA-N 281.739 2.456 0 1 CEAF O[C@H](CN1CCCCC1)Cn1ccc2c1CCCC2 73165155 FMVIBQGPZYQBGV-OAHLLOKOSA-N 262.397 2.214 0 1 CEAF O=NC=C1C=CN(C/C=C/C[n+]2ccc(C(=O)O)cc2)C=C1 138312496 GPRTXMLOHYXBOP-OWOJBTEDSA-O 298.322 2.222 0 1 CEAF C[C@H]1CCO[C@H](c2nc3cc4c(cc3[nH]2)OCC(=O)N4)C1 586916877 HUZDNFINIQPFLV-SDBXPKJASA-N 287.319 2.381 0 1 CEAF N[C@H](c1nc2cccnc2[nH]1)c1ccc(F)cc1F 587151242 RDRSOCOFFAFMFJ-NSHDSACASA-N 260.247 2.284 0 1 CEAF CC[C@@H]1OC(=O)[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)[C@H]1C 587412786 OVTARHISYGNHLL-UOWOHEGISA-N 289.331 2.253 0 1 CEAF CC(C)[C@H](N)c1nc2cc(C(=O)O)c(F)cc2[nH]1 587258522 FRDDKMXPURVCQR-JTQLQIEISA-N 251.261 2.056 0 1 CEAF Cc1cc(C)cc(OCc2nc3cnnc(O)c3[nH]2)c1 587564247 GZCLOPDHTMSVON-UHFFFAOYSA-N 270.292 2.254 0 1 CEAF CC(=O)N[C@@H](Cc1nc2ncc[nH]c-2n1)c1ccc(C)cc1 587217481 WUDSOIVFAZFMCV-ZDUSSCGKSA-N 295.346 2.033 0 1 CEAF COc1ncc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cn1 587393458 GWBDOGYBFURGHD-CYBMUJFWSA-N 285.303 2.082 0 1 CEAF CS(=O)(=O)/C=C/c1nc2cc(Cl)cc(F)c2[nH]1 586925945 LBBWBISGNGOHGO-NSCUHMNNSA-N 274.704 2.371 0 1 CEAF C=C(NC(C)=O)c1nc2cc(F)c(F)c(F)c2[nH]1 587204027 ULWDMVCBGWIMTQ-UHFFFAOYSA-N 255.199 2.087 0 1 CEAF C=C1NC(=O)c2sc(C)c(Br)c2N1 958054816 BSNHRVHPQAWZAG-UHFFFAOYSA-N 259.128 2.446 0 1 CEAF Cc1cc(O)c(C)c2c1CC[C@H]([C@H](C)CO)[C@H]2O 1772575463 WOCCLJDVMQMDLP-DDHOLCJHSA-N 250.338 2.233 0 1 CEAF Clc1cc(N2CCCNCC2)cnc1Br 13703919 WPYTXBRSQCLTAR-UHFFFAOYSA-N 290.592 2.297 0 1 CEAF COC(=O)c1c(C)nc2[nH]c3ccccc3c2c1N 29559592 FUHYOERFQZUDGP-UHFFFAOYSA-N 255.277 2.393 0 1 CEAF CC1=C(C(=O)O)[C@]2(C)CCC[C@](C)(C(=O)O)[C@@H]2C[C@H]1O 2356452746 CEIDCYCXCMFPMO-IDMWTJEOSA-N 282.336 2.049 0 1 CEAF CC(C)(O)[C@]12CC[C@@](C)(O1)[C@H]1CC[C@](C)(O)[C@@H]1C2 2356641183 HLMKZPFNWBGPSS-WPTOEGHWSA-N 254.370 2.246 0 1 CEAF C[C@@H]1C(=O)O[C@@H]2CCC3=C[C@@H](O)C[C@H](C)[C@@]3(C)[C@@H]12 34547134 MDIDXXJDMAGSFD-CUDWNRDVSA-N 250.338 2.291 0 1 CEAF Cc1ccc(-c2nc(C(=O)N3CCC[C@H]3CO)co2)cc1 82072760 GPIKRKVIGRUDTK-ZDUSSCGKSA-N 286.331 2.247 0 1 CEAF O=C(O)/C=C/C=C/c1nc2nc(Br)ccc2[nH]1 587965638 ODLJNNMOXMMJAD-ZPUQHVIOSA-N 294.108 2.374 0 1 CEAF Cc1cc(C(F)(F)F)nn1[C@H](C)C[C@@H](N)N=O 957627746 UXACOBLZZHQTAT-SVRRBLITSA-N 250.224 2.213 0 1 CEAF CC(=O)Nc1ccc([C@@H]2N[C@@H](C(=O)O)CC[C@@H]2C)cc1 169299250 ROKAEAVGHPIHCA-CUOATXAZSA-N 276.336 2.159 0 1 CEAF O=C(OCc1ccccc1)N1O[C@H](O)[C@@H]2CCCC[C@H]21 1857579606 DQEWUMIIXLZDFC-MCIONIFRSA-N 277.320 2.448 0 1 CEAF COC1(OC)c2ccccc2[C@]2(O)c3ccccc3C(=O)[C@H]12 1619738 XMAFWSHOTJIKIO-DLBZAZTESA-N 296.322 2.194 0 1 CEAF CC(=O)NC[C@H]1CC(c2ccc(Br)cc2)=NO1 26823400 PVEHHMPFRIYOQZ-LLVKDONJSA-N 297.152 2.078 0 1 CEAF CC(C)N1CCN(C(=O)N2CCc3ccccc3C2)CC1 36188088 MMGNAKSVCUOQGE-UHFFFAOYSA-N 287.407 2.191 0 1 CEAF CCc1cnc(N)c(CNC(=S)Nc2ccccc2)n1 71281877 WMYIWTUHBXPYKG-UHFFFAOYSA-N 287.392 2.108 0 1 CEAF COc1ccccc1N1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@]2(C)C1=O 135694012 WWVJXVPBFSAHRR-NDIKUOACSA-N 283.327 2.397 0 1 CEAF O=C(O)c1cc(Nc2ccccc2)cc(C(=O)O)n1 139846278 BNOAWQFZFKLSMO-UHFFFAOYSA-N 258.233 2.222 0 1 CEAF COCCOCCOCCCCCCCC(=O)O 96907389 AGSKIYCUDCEVNJ-UHFFFAOYSA-N 262.346 2.091 0 1 CEAF O=C(NCC1CCN(c2ccccn2)CC1)N1CCCC1 263620406 FCULEXINIXPVIT-UHFFFAOYSA-N 288.395 2.103 0 1 CEAF in-vitro FC(F)(c1ccccn1)c1nc2nc(Cl)c[nH]c-2n1 587088759 BGDXWJLWEFUIGV-UHFFFAOYSA-N 281.653 2.493 0 1 CEAF CCCn1ncc(-c2nc3c[nH]n(CC)c-3n2)c1C 142801440 LSDHQUNUXCYAMY-UHFFFAOYSA-N 258.329 2.313 0 1 CEAF CN1CC(=O)Nc2cnc(Nc3ccc(Cl)cc3)nc21 1772650996 RLYMFPBJDGXRAC-UHFFFAOYSA-N 289.726 2.262 0 1 CEAF Cn1ncc2cc(C(=O)Nc3ccccc3)n(C)c21 1772575726 SCTKLTZKWLNOQP-UHFFFAOYSA-N 254.293 2.164 0 1 CEAF C[C@H]1CCc2nn(CC(=O)NC3CCCC3)cc2C1 5148249 YIUFWSZLFHMSSH-NSHDSACASA-N 261.369 2.067 0 3 CEAF CCCC[C@@H]1N=C(N)N=C(N)N1c1ccc(Cl)cc1 13809210 VWHBREVXFNULBX-LLVKDONJSA-N 279.775 2.306 0 1 CEAF CCOC(=O)/C=C1/C(=O)N(C(=O)OCC)c2ccccc21 169328903 RZVYTMVAIPSVKN-PKNBQFBNSA-N 289.287 2.136 0 1 CEAF CC(=O)NCc1cc(C2CC2)ccc1-n1c(C)nnc1C 1857561656 QPXSJNGYRFNNBG-UHFFFAOYSA-N 284.363 2.398 0 1 CEAF C[C@H]1CCc2sc(NC(=O)C3CC3)c(C(N)=O)c2C1 4072008 QWGWZXPOEPNLGQ-ZETCQYMHSA-N 278.377 2.320 0 1 CEAF C[C@@H]1[C@@H](O)O[C@@]23C=CC[C@H](C)[C@@]2(C)[C@H]1C(=O)CC3 100091462 FWWRXBATPXVGGD-KXPNOOGQSA-N 250.338 2.291 0 1 CEAF in-vitro COc1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c(OC)c1 102734775 IXOOXYYSHRHKTC-TXEJJXNPSA-N 287.315 2.159 0 1 CEAF CC[C@@H]1C(=O)N2C=Cc3ccccc3[C@@H]2N(CC)C1=O 28766612 HIUOFZJBPQFQJC-GXTWGEPZSA-N 270.332 2.386 0 1 CEAF CC1=CC[C@]2(C)C[C@H](O)[C@@](O)(C(C)(C)O)[C@@H]2CC1 2356797703 OIQDRCFPGRCOGU-AYRXBEOTSA-N 254.370 2.006 0 1 CEAF COC(=O)c1nc(-c2ccc(Br)cc2)no1 504491664 XDJVQNUMZNYBSC-UHFFFAOYSA-N 283.081 2.286 0 1 CEAF CC1(C)[C@@H](O)CC[C@]2(C)[C@@H]1CC=C1C(=O)OC[C@@H]12 85846261 BXRHNOVSIVSFJG-OXIQGZBJSA-N 250.338 2.293 0 1 CEAF in-man O=C1CCCC[C@@H]1CCS(=O)(=O)NCc1ccccc1 96021303 MXCXLSOTZSTFRD-CQSZACIVSA-N 295.404 2.255 0 3 CEAF CCCn1cnc2c(N)nc(NCCc3ccccc3)nc21 147620614 RETQRKAHVQOYFL-UHFFFAOYSA-N 296.378 2.473 0 1 CEAF C[C@@H]1C(=O)O[C@@H]2C[C@H](C)[C@@]34CC[C@@](C)(O[C@@H]3C[C@H]12)O4 95910526 ZAKWUHSAJVMDOL-NUYJAYHTSA-N 266.337 2.258 0 1 CEAF biogenic,in-vitro CCNC(=O)NCCCCCOc1ccc2c(c1)OCO2 473247252 CJYUVSWHDWDMGC-UHFFFAOYSA-N 294.351 2.284 0 1 CEAF NS(=O)(=O)c1ccc(Nc2ncc(Cl)s2)cc1 473132770 WHMDVQDXQRHKIN-UHFFFAOYSA-N 289.769 2.188 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)[C@@H](CCCF)CC3 587368105 HYRBQXCMCUPEDE-ZETCQYMHSA-N 263.272 2.216 0 1 CEAF COc1cncc2nc(-c3ccc(F)c(N)c3)[nH]c12 587139747 TVTSRGNIROMSGR-UHFFFAOYSA-N 258.256 2.355 0 1 CEAF Oc1nccc2nc(-c3csc4c3CCOC4)[nH]c12 587032195 QGTQACVPLUCELT-UHFFFAOYSA-N 273.317 2.465 0 1 CEAF O=C(O)[C@@H]1NC[C@@H]2c3nc4cccc5c4c(c3CC[C@H]12)CC5 587211887 MHINBQODMLHNDO-GDZNZVCISA-N 294.354 2.036 0 1 CEAF CC(C)(CC(=O)O)Cc1nc2ccc(CCO)cc2[nH]1 587955792 OYPBEQLOACXUNU-UHFFFAOYSA-N 276.336 2.141 0 1 CEAF COc1cc2c3c(c1)O[C@]1(C(=O)[C@@H](C)C[C@H]1C)[C@@H](C2)C3=O 587447311 PPVDMUADBMZNNJ-NHVBVPHNSA-N 286.327 2.426 0 1 CEAF CC(C)OCC(=O)n1ncc2ccc(Cl)cc2c1=O 587652488 SMFBHHUJVVKPOI-UHFFFAOYSA-N 280.711 2.115 0 1 CEAF NC(=O)Nc1ccc(-c2nc3c(C(=O)O)cccc3[nH]2)cc1 587243426 LBUVTIXZFYDPTG-UHFFFAOYSA-N 296.286 2.419 0 1 CEAF NC(=O)Nc1ccc(-c2nc3nc(Cl)ncc3[nH]2)cc1 587244264 ZIPYUADBTYFVOA-UHFFFAOYSA-N 288.698 2.164 0 1 CEAF CC(=O)C[C@@]1(C2CCC2)NCCc2nc3ccccn3c21 962991987 WJKNESZJZUDCEB-KRWDZBQOSA-N 283.375 2.455 0 1 CEAF CC(=O)OC[C@@]1(c2ccccc2)NCCc2ccc(O)cc21 963328780 IUARTTHSODZYOI-SFHVURJKSA-N 297.354 2.345 0 1 CEAF CC(=O)CC[C@@H]1C[C@@]2(OC1(C)C)C(=O)CC[C@@]2(C)O 1857760004 MMZXTZGDEAMISW-KCPJHIHWSA-N 268.353 2.023 0 1 CEAF Cc1csc(-c2ccccc2OCC2=NCCN2)n1 13437860 BWPVUBRWPURGHZ-UHFFFAOYSA-N 273.361 2.499 0 1 CEAF CN(Cc1cc2ccccc2n1C)C(=O)c1ccc(N)nc1 13475043 WUAULDNTPAVINA-UHFFFAOYSA-N 294.358 2.428 0 1 CEAF COc1ccc(N)c(C2=NN(C(=O)C3CCCC3)CC2)c1 13584745 UFVWETVSNNVCMZ-UHFFFAOYSA-N 287.363 2.404 0 1 CEAF CCCc1[nH]c([C@@H]2Cc3ccccc3N2C(=O)CN)nc1C 13588037 GIRYAYGMNFUMBE-HNNXBMFYSA-N 298.390 2.260 0 1 CEAF Cc1cccc(-c2cn(CC(=O)Nc3cc(C)on3)nn2)c1 169326777 FOKMOEAFQKVFAH-UHFFFAOYSA-N 297.318 2.189 0 1 CEAF C[C@@H]1Nc2cc(N)nc(N)c2N=C1c1ccccc1 6494496 UMTLVJKJSQGHJX-QMMMGPOBSA-N 253.309 2.181 0 1 CEAF COc1ccc2c(c1)c1c(n2C)[C@@H]2CC=C(CO)[C@@H](C1)N2C 102786727 VJTHBSAFWXWPKT-DLBZAZTESA-N 298.386 2.407 0 3 CEAF O=C1N[C@@H]2CCCC[C@H]2N1c1nc2ncccc2o1 26655698 TVQBBUXMWAXFBW-RKDXNWHRSA-N 258.281 2.064 0 1 CEAF CCCN1CC[C@@H](c2cccc(S(C)(=O)=O)c2)C1 26496917 RJYDYJIGFDPBRL-CYBMUJFWSA-N 267.394 2.289 0 1 CEAF in-vivo CN1C(=O)CN(c2ccccc2)C(=O)c2ccccc21 28818460 NULVUNPOPBZGBZ-UHFFFAOYSA-N 266.300 2.310 0 1 CEAF COc1ccc2c(c1)CCCN1C(=O)NC(C)(C)[C@H]21 27656308 CFQNRHDFYRHDDO-ZDUSSCGKSA-N 260.337 2.486 0 1 CEAF COc1cccc(N2CCC[C@H]2CNC(=O)C2CC2)c1 66066082 FMUSHRPGWKZZRC-AWEZNQCLSA-N 274.364 2.190 0 1 CEAF COC(=O)[C@H]1NC(C)(C)[C@@H]2Cc3cccc4[nH]cc(c34)[C@H]12 72108784 XZNAJCKOSVWTHY-UGFHNGPFSA-N 284.359 2.347 0 1 CEAF O=C(NC[C@H]1NCCc2ccccc21)c1cccc(F)c1 314584069 QJTLYJXTHUXHBF-MRXNPFEDSA-N 284.334 2.443 0 1 CEAF COC1CCN(c2ncnc3[nH]c4ccc(O)cc4c23)CC1 221376765 BWPDGOROFSZNGT-UHFFFAOYSA-N 298.346 2.432 0 1 CEAF CC[C@@H](C)[C@@H](CC)C(=O)Nc1ccc(S(N)(=O)=O)cc1 49046626 JOIUUNDRSZOUJF-ZWNOBZJWSA-N 298.408 2.345 0 1 CEAF COc1cc(C=O)c(OCc2ccnc3cccnc23)cn1 146109039 LNIVEQRJNHAXOD-UHFFFAOYSA-N 295.298 2.425 0 1 CEAF c1ccc(CCN[C@H]2[C@H]3[C@H]4C[C@@H]5[C@@H]6[C@H]4[C@H]2[C@@H]6C[C@H]53)nc1 261093137 DUZKXKAAUHDBQA-QDAZCEPVSA-N 266.388 2.360 0 1 CEAF CCOCCOCc1nc2cncc(Cl)c2[nH]1 587778935 RXGSYYUSZIOOJE-UHFFFAOYSA-N 255.705 2.164 0 1 CEAF COc1cc(C)ccc1OCc1nc2ncc[nH]c-2n1 587564918 POSSBIPOYWSYCW-UHFFFAOYSA-N 270.292 2.201 0 1 CEAF O=C(c1cnccn1)n1nc2cc1Oc1ccc(F)cc1-2 587875926 VJIGSPBFXGPGCA-UHFFFAOYSA-N 282.234 2.273 0 1 CEAF CC(C)[C@@H](c1nc2c(Cl)ncnc2[nH]1)N(C)C 587198220 CAXWGAONESFJGH-QMMMGPOBSA-N 253.737 2.265 0 1 CEAF COC(=O)[C@H]1CCC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587399551 LOOYVDDOAPEQDB-BDJLRTHQSA-N 289.331 2.254 0 1 CEAF CC(C)[C@@](C)(O)c1nc2cc3nc(O)[nH]c3cc2[nH]1 586891643 UUDXPTKCOXGXLH-CYBMUJFWSA-N 260.297 2.008 0 1 CEAF O=C1C[C@@]2(CCN1)CC(=O)c1ccc3c(c1O2)CCCC3 587523799 HXFQHQMLMAGERA-QGZVFWFLSA-N 285.343 2.179 0 1 CEAF Oc1nncc2nc([C@H]3SCCc4sccc43)[nH]c12 587037863 ZSLHKNRZBAUQBO-JTQLQIEISA-N 290.373 2.499 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccnnc1)O2 587395377 QLOLKCDJUGUVQQ-OAHLLOKOSA-N 269.304 2.248 0 1 CEAF CCC[C@@H](CCO)Nc1nc(N)nc2ccc(C)cc12 205022017 SDMQBEXUQLADBO-NSHDSACASA-N 274.368 2.483 0 1 CEAF O=C1CCn2nc(-c3cncc(F)c3)c(C3CC3)c2N1 1772574547 VZCHWZLBILCIKY-UHFFFAOYSA-N 272.283 2.304 0 1 CEAF CC(=O)Nc1cccc2c1C(=O)c1c(C3CC3)n[nH]c1-2 12354794 HRVSQBQPYCLNDW-UHFFFAOYSA-N 267.288 2.457 0 1 CEAF COc1ccc(C(=O)OC2C[C@@H]3CC[C@H](C2)N3)cc1 13375132 FEHHOXDSQFCXRO-ONXXMXGDSA-N 261.321 2.135 0 1 CEAF biogenic,in-vitro c1ccc(CN2C[C@@H](C3=NCCN3)Oc3ccccc32)cc1 13518821 ZUSUAMQUCDPBNO-KRWDZBQOSA-N 293.370 2.456 0 1 CEAF CCCCC(=O)NCCC(=O)c1cc(OC)ccc1N 13677928 NIHAVLRSGQXMMA-UHFFFAOYSA-N 278.352 2.157 0 1 CEAF COc1ccnc2c(=O)n(-c3ccccc3)sc12 13738556 JLMDLZZFVORXKT-UHFFFAOYSA-N 258.302 2.456 0 1 CEAF COc1cc2c(cc1/C=C\C(=O)N1CCCC1)OCO2 14589617 XFNSDBMHJRIHTB-PLNGDYQASA-N 275.304 2.060 0 1 CEAF biogenic,in-vitro COc1ccc(C(=O)c2cc(O)c(OC)cc2O)cc1O 14639685 JCGYLYGMIXXHOU-UHFFFAOYSA-N 290.271 2.052 0 1 CEAF COc1ccc(/C=C2/SC(=O)N(CN(C)C)C2=O)cc1 17293272 KWSXHXRLQZDBDG-XYOKQWHBSA-N 292.360 2.251 0 1 CEAF in-vitro N=C(NCc1ccco1)Nc1ccc2c(c1)OCO2 169325841 GTXRFCUKMRHMRI-UHFFFAOYSA-N 259.265 2.145 0 1 CEAF Cc1ccc(C(=O)Nc2nc(=O)c3ccccc3n2C)cc1 15387 KEUADLCJOWDIGR-UHFFFAOYSA-N 293.326 2.494 0 1 CEAF COc1cccc(-c2nccc(-n3ccnc3)n2)c1 4239465 OTXIWAPYGGTWCR-UHFFFAOYSA-N 252.277 2.338 0 1 CEAF CC(=O)OC[C@@]1(C)Cc2cc3c(c(C)c2C1)C(=O)COC3 2356283821 CGGQJNOEEHACAZ-KRWDZBQOSA-N 288.343 2.376 0 1 CEAF CO[C@@H]1OC(=O)c2[nH]cc3nc4ccccc4c-3c21 100728951 FUBSGKRHYLLNQX-CQSZACIVSA-N 254.245 2.483 0 1 CEAF COC(=O)C1=C(O)/C(=C\c2ccccc2OC)N=C1C 103521360 RBLHCAJZVNWXNL-DHZHZOJOSA-N 273.288 2.496 0 1 CEAF CN1CC[C@H]1COc1cncc(N2CCCCC2)c1 64539863 HIUXFELNILMSFU-ZDUSSCGKSA-N 261.369 2.155 0 1 CEAF Cc1cc(O)c([C@@H](C)C=C[C@H](O)C(C)(C)O)cc1O 2356500768 BJFUKZRDSLCCDK-XPTSAGLGSA-N 266.337 2.198 0 1 CEAF CCCC[C@H](C)C=C1CN2CCC[C@@H]2[C@](C)(O)[C@H]1O 2356578954 LWXKAVPXEDNHLL-UKMLZYKCSA-N 267.413 2.329 0 1 CEAF CC(C)(C)C=C[C@@H](CCC[C@@](C)(O)C(=O)O)C(=O)O 2356802604 SLWUZRXAJVXUMS-QMTHXVAHSA-N 272.341 2.295 0 1 CEAF CC(C)Cc1scnc1-c1ccc(P(=O)(O)O)o1 66101892 CZBFAIHTJQQUJB-UHFFFAOYSA-N 287.277 2.405 0 1 CEAF CNC(=O)c1ccccc1-c1ccc(S(C)(=O)=O)cc1 39225841 FWUBDJDANJYVFS-UHFFFAOYSA-N 289.356 2.117 0 1 CEAF NC(=O)c1cccc2[nH]c([C@@H]3CCN3C3CCCC3)nc12 40980965 LWTMHOZZUWPLMD-ZDUSSCGKSA-N 284.363 2.351 0 1 CEAF CCC[C@@H](NC(=O)c1ccc(OC)c(Cl)c1)C(=O)OC 148522963 HVUZGFNDSUISGO-LLVKDONJSA-N 299.754 2.420 0 1 CEAF NCCC[C@@H](Cc1cn([C@@H]2C[C@@H]3CC[C@@H]2C3)cn1)C(=O)O 144080399 MSFPTFZXHMPOFF-GUIRCDHDSA-N 291.395 2.226 0 1 CEAF CNc1nc(Nc2cnn(C)c2C)ncc1C(F)(F)F 95583184 XFRKATXKXCYIJI-UHFFFAOYSA-N 286.261 2.323 0 1 CEAF C[C@@H]1C[C@@]23CCN(C)[C@@H](Cc4ccc(O)cc42)[C@]3(C)O1 299856878 KOIWWLNSZWPHPI-HSHDSVGOSA-N 273.376 2.458 0 1 CEAF CC(C)(CO)[C@@H](O)c1nc2c(Cl)c(Cl)cnc2[nH]1 586901636 USIFFORKBFEJQD-QMMMGPOBSA-N 290.150 2.317 0 1 CEAF C[C@H](CCCC(C)(C)O)c1cnc2nc(O)nc(O)c2c1 587561978 YVKRITOOSWUSCV-SECBINFHSA-N 291.351 2.481 0 1 CEAF Nc1ccnc2[nH]c([C@@H]3Cc4cc(F)ccc4O3)nc12 587173958 LBSQWWQFPJCBDW-NSHDSACASA-N 270.267 2.355 0 1 CEAF C[C@@H](c1nc2cccc(C(N)=O)c2[nH]1)n1cc(Cl)cn1 587081628 DJGXWXLQIKRLMT-ZETCQYMHSA-N 289.726 2.121 0 1 CEAF CCOC(=O)c1ccc2nc(Cc3ccc(=N)[nH]c3)[nH]c2c1 587254982 UAXCXXPODUKMDT-UHFFFAOYSA-N 296.330 2.138 0 1 CEAF CNS(=O)(=O)c1ccccc1-c1cccc(F)c1 1250569897 WTQADJUMKNXESG-UHFFFAOYSA-N 265.309 2.401 0 1 CEAF O=C1Cc2cc(CCn3ccnc3)c(Cl)cc2N1 1772610415 UDWUEJXOTFSYOQ-UHFFFAOYSA-N 261.712 2.274 0 1 CEAF COc1cccc(-c2cnc3ccccn3c2=O)c1 1772599236 QPRCIGUCMLOYRQ-UHFFFAOYSA-N 252.273 2.370 0 1 CEAF O=C(COC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2)NCCc1ccccc1 5415994 DNOGKVQDCPVTRT-OWCLPIDISA-N 299.370 2.101 0 1 CEAF CC(C)[C@H](N)C(=O)CCC(=O)OCc1ccccc1 13582875 POLLDZUMFDVNAQ-HNNXBMFYSA-N 263.337 2.062 0 1 CEAF C[C@H]1CCC[C@H](Cc2c[nH]c3c(=O)[nH]c(N)nc23)C1 13798477 YUGANDNTRSYZMH-IUCAKERBSA-N 260.341 2.202 0 1 CEAF CC(=O)N1CC[C@H]2CC(=O)N(c3ccccc3)CC[C@@H]2C1 2356320115 GMJIYYIJMZFBLS-LSDHHAIUSA-N 286.375 2.298 0 1 CEAF O=C(N[C@H]1CN2CCC1CC2)c1cc2sccc2cn1 3949602 CKZPWHBWHVGFPO-ZDUSSCGKSA-N 287.388 2.120 0 1 CEAF COCCCNc1nc2ccc(C)cc2n2cnnc12 6803027 CCSHXZLISSDKSC-UHFFFAOYSA-N 271.324 2.034 0 1 CEAF Cc1c(C)n(C)c2ccc(C(=O)N3CCOCC3)cc12 6912249 DFDLRLZTBOLUKC-UHFFFAOYSA-N 272.348 2.268 0 1 CEAF O=C(O)c1ccc(Cn2ccc(-c3cnccn3)n2)cc1 101308076 NDVOYECRUOJCTR-UHFFFAOYSA-N 280.287 2.087 0 1 CEAF O=C(Cn1c[n+](Cc2ccccc2)cn1)c1ccccc1 58568496 BWYGMQVLGLBFTR-UHFFFAOYSA-N 278.335 2.102 0 1 CEAF CCOC(=O)[C@H]1CCCCN1NC(=O)C1CCCCC1 26970837 KVXWQSVLZGFCAM-CYBMUJFWSA-N 282.384 2.016 0 1 CEAF Cc1cccc(NC(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)O)c1C 28863936 LNTMJFIJYVUWII-DGAVXFQQSA-N 289.331 2.120 0 1 CEAF COc1cc2cc(C(C)(C)O)oc(=O)c2cc1OC 36388810 FJPSDDRSLIIWQT-UHFFFAOYSA-N 264.277 2.038 0 3 CEAF O=C1C[C@]2(CO1)CSC(=S)N2Cc1ccccc1 71418539 MRDFPSUMUBCYAZ-ZDUSSCGKSA-N 279.386 2.206 0 1 CEAF N[C@H](Cc1cccc(-c2cccc(C(=O)O)c2)c1)C(=O)O 45352360 MWBSOXIHLRVCIK-CQSZACIVSA-N 285.299 2.006 0 1 CEAF Cc1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1 221441597 BVKIVVLUVAWVFD-UHFFFAOYSA-N 268.320 2.283 0 1 CEAF N=C(N)c1ccc(O)c(-c2cc3ccc(C(=N)N)cc3o2)c1 40860814 VKJYJSDLJOEVAQ-UHFFFAOYSA-N 294.314 2.374 0 1 CEAF CNC(=O)[C@H](Sc1ccccc1F)c1csnn1 40584307 LQDVWEZKRDBFGE-SNVBAGLBSA-N 283.353 2.257 0 1 CEAF [O-][n+]1onc2cc(OCCc3ccccc3)ccc21 95575875 CFCUEZQZKCWPFJ-UHFFFAOYSA-N 256.261 2.083 0 1 CEAF N=C(N)Nc1ccc(CNc2cnc3ccccn23)cc1 653793321 WOVXQOUTTUUVFV-UHFFFAOYSA-N 280.335 2.252 0 1 CEAF NC(=O)c1cccc2nc(-c3cnc(Cl)s3)[nH]c12 587023404 PFYMHDJKOKDOQW-UHFFFAOYSA-N 278.724 2.439 0 1 CEAF Nc1cccc(O)c1-c1nc2cc3c(cc2[nH]1)OCCO3 587251023 WPXQQDPDYCOKIS-UHFFFAOYSA-N 283.287 2.289 0 1 CEAF COc1ccc(NC(C)(C)c2nc3c(N)ncnc3[nH]2)cc1 587200811 ADEFZZHDJGCEIF-UHFFFAOYSA-N 298.350 2.291 0 1 CEAF N=c1[nH]cc2nc([C@H]3C[C@H]3c3cccc(F)c3)nc-2[nH]1 587160379 CBFMXKBMGJYAOW-UWVGGRQHSA-N 269.283 2.127 0 1 CEAF COc1cccc2nc([C@H]3CC(=O)OC3(C)C)[nH]c12 586910026 NCIMHPZIXGHWKV-MRVPVSSYSA-N 260.293 2.381 0 1 CEAF CNC(=O)[C@@H]1C[C@@H]1c1nc2ccc(OC(C)C)cc2[nH]1 587235606 OVNAJPRCXXMJCW-WDEREUQCSA-N 273.336 2.200 0 1 CEAF COc1c(F)cc(-c2nc3c(O)ncnc3[nH]2)cc1F 587133891 GUCPBSLTVUOTPT-UHFFFAOYSA-N 278.218 2.012 0 1 CEAF O=C1Cn2c(nc3ccccc3c2=O)-c2ccccc2N1 169262915 WLCANJZBHABHMF-UHFFFAOYSA-N 277.283 2.016 0 1 CEAF COc1cc(CNC(=O)/C=C/c2ccccc2O)ccc1O 1857587885 KUXBHIXCNDUQTR-VQHVLOKHSA-N 299.326 2.436 0 1 CEAF [O-][n+]1onc2cc(C=Cc3ccc4c(c3)OCO4)ccc21 1857624547 OKODLVWKUSODFT-UHFFFAOYSA-N 282.255 2.360 0 1 CEAF Nc1cccc(C(=O)c2ccccc2)c1CC(=O)O 28772088 VZIGJQLPRYUGEZ-UHFFFAOYSA-N 255.273 2.127 0 1 CEAF CC=C(C)C(=O)O[C@@H]1Oc2cc(C)ccc2[C@]1(C)O 2356406210 QBRJXXZJFOHOGJ-GJZGRUSLSA-N 262.305 2.430 0 1 CEAF Cc1ccc([C@H]2C[C@@H]3CC[C@@H]([C@@H]2C(N)=O)N3C)cc1 100728688 JUCKUCRGESCGCX-LJISPDSOSA-N 258.365 2.047 0 1 CEAF Cc1ccccc1[C@@H]1C[C@H](O)[C@@H](O)[C@@H]1NCC1CCCC1 2356286117 RNAMHJBGXDMOFY-WNRNVDISSA-N 289.419 2.353 0 1 CEAF OCc1cccc(-c2cnc3cnc(-c4cn[nH]c4)cn23)c1 103215330 LNMHPBIPCXHPDH-UHFFFAOYSA-N 291.314 2.279 0 1 CEAF CCOC(=O)[C@@H](CC=C(C)C)CC1=CC(=O)OC1 2356723423 IUKVKDVSDJSIKQ-LBPRGKRZSA-N 252.310 2.395 0 1 CEAF COC(=O)c1nc(-c2ccc[nH]2)n(-c2ccc(F)cc2)n1 72179159 GACXDBVKLYCKRO-UHFFFAOYSA-N 286.266 2.188 0 1 CEAF CC(C)n1c(=O)n(-c2ccc3c(c2)OCO3)c2ncccc21 139093893 FKSONDQGSRUJJF-UHFFFAOYSA-N 297.314 2.497 0 1 CEAF c1ccc(CN[C@@]23O[C@H]4[C@H]5[C@@H]2[C@H]2C[C@@H]5[C@@H]5[C@@H]2[C@@H]3[C@H]45)cc1 195193765 AVESFRBKERIICX-REAIUPASSA-N 265.356 2.259 0 1 CEAF CN[C@@H]1N(OC)c2ccccc2[C@@]12CN=C(SC)S2 40394455 WMDNIMJVDIAJTC-YPMHNXCESA-N 295.433 2.275 0 1 CEAF COc1ccc(C(=O)c2cccn2-c2cnn(O)c2)cc1 96282647 VYNLJRDBKHRAEM-UHFFFAOYSA-N 283.287 2.151 0 1 CEAF COc1cc2oc(/C=C/[S@](C)=O)cc(=O)c2cc1OC 473118033 KILVDOWCFTUPDR-SGSXCFNPSA-N 294.328 2.159 0 1 CEAF Oc1nc(S)nc2[nH]c(-c3ccc(Cl)nc3F)nc12 587178126 QWWQNYMDRRTSSP-UHFFFAOYSA-N 297.702 2.202 0 1 CEAF CC(=O)c1c(CO)oc2cc(Br)cnc12 587273639 NAMNBFUFQZLYBL-UHFFFAOYSA-N 270.082 2.285 0 1 CEAF COC(=O)c1ccc2nc([C@@H](N)c3ccsc3)[nH]c2c1 587026462 XTYVPZIQQSVRSH-LBPRGKRZSA-N 287.344 2.459 0 1 CEAF CC(C)(SCc1nc2cnc(Cl)[nH]c-2n1)C(=O)O 586960712 XRYXYWSGGYRLFC-UHFFFAOYSA-N 286.744 2.054 0 1 CEAF CC1=C[C@@]2(c3ccc(N)cc3O1)c1c(cnn1C)CCN2C 963955378 PMOYQOQAZKIGBS-QGZVFWFLSA-N 296.374 2.030 0 1 CEAF CC(C)=CCn1nnc(-c2nc[nH]c3nccc2-3)c1C 1857546938 ZGXLCMAGIARNGG-UHFFFAOYSA-N 268.324 2.443 0 1 CEAF C[C@@H]1CCc2c(CO)c[n+](CCc3ccc(O)cc3)cc21 13461788 XLWXLZKPQFKGJS-CYBMUJFWSA-O 284.379 2.464 0 1 CEAF endogenous,in-man CSc1ccc(Cl)cc1-c1[nH]c(=O)[nH]c1O 169712838 PPLUUCZSOCAHOK-UHFFFAOYSA-N 256.714 2.451 0 1 CEAF COc1ccc([C@@H]2NC(=S)N=C(C)[C@H]2C(C)=O)cc1 169724642 BFKQGJLLYFERDF-STQMWFEESA-N 276.361 2.291 0 1 CEAF c1ccn2ncc(-c3ccnc(NC4CC4)n3)c2c1 1857608520 IYDMMADUZYKEOF-UHFFFAOYSA-N 251.293 2.366 0 1 CEAF CC(C)(C)[C@@H]1CCc2onc(C(=O)N3CCOCC3)c2C1 426601 IDIKVWIULDMOTB-LLVKDONJSA-N 292.379 2.298 0 3 CEAF C[C@@H]1CCC2=C(COC2=O)[C@@]2(O)CC(C)(C)C[C@@H]12 2356431554 VNDGSRHWEWETAM-BPYAMOTFSA-N 250.338 2.437 0 1 CEAF Cc1cc(N2C(=O)[C@H]3CCCN3[C@@H]2c2ccccc2)no1 58047640 JZCACWOHRODOGV-HIFRSBDPSA-N 283.331 2.493 0 3 CEAF F[C@@H]1CN(C2CCC2)C[C@H]1OCc1nc2cnccc2[nH]1 2356302513 XIHTWYYGNZBSOY-BXUZGUMPSA-N 290.342 2.049 0 1 CEAF COc1cc2c(cc1OC)C(=O)N1CCC[C@H]1C=N2 29211237 MPKDWEOIUWKIJP-VIFPVBQESA-N 260.293 2.024 0 1 CEAF Cc1ccc([C@H](C)[C@H](O)[C@@H](C)[C@H](C)O)c(C=CCO)c1 2356477488 XUDPSDWBKFBGHF-AYMQEEERSA-N 278.392 2.482 0 1 CEAF Cc1cc2c(N)nc(N)nc2cc1-c1ccc(N)cc1 68246798 OYIKUBCUDZBNAM-UHFFFAOYSA-N 265.320 2.352 0 1 CEAF COc1ccc(NC(=O)C(=O)c2c[nH]c3ccccc23)cn1 45255152 RVZKMYRKJPIMGQ-UHFFFAOYSA-N 295.298 2.393 0 1 CEAF CCCCc1nc(=O)cc(O)n1-c1ccccc1OC 1911572687 FZZNDWZADHKAGJ-UHFFFAOYSA-N 274.320 2.289 0 1 CEAF CC(C)NCc1ccc2c(c1)[nH]c(=O)c1cccn12 43015039 DQNADOPSFIWVNE-UHFFFAOYSA-N 255.321 2.279 0 1 CEAF CC(C)[C@@H](CO)NC(=O)c1coc(-c2cccs2)n1 82082132 BBEKOQKKGSTBCR-SECBINFHSA-N 280.349 2.150 0 1 CEAF Cc1cc(C)c(-c2ccc3c(O)nc(O)nc3n2)[nH]1 587555864 RMSZBSYURWRURM-UHFFFAOYSA-N 256.265 2.048 0 1 CEAF C[C@H](O)Cc1nc2ccc(OC(F)(F)F)cc2[nH]1 586893804 WTAIDLSDPDYYMZ-LURJTMIESA-N 260.215 2.385 0 1 CEAF Nc1cnc(-c2nc3c(Cl)nc(Cl)cc3[nH]2)nc1 587252640 GNWHSJAGPWHFGG-UHFFFAOYSA-N 281.106 2.304 0 1 CEAF CNc1cc(Cl)ccc1-c1nc2c(N)ncnc2[nH]1 587066795 RVSUGJMRWGKDJU-UHFFFAOYSA-N 274.715 2.297 0 1 CEAF Clc1ccc(-n2cc(-c3nc4cncnc4[nH]3)nn2)cc1 587074957 CCLLUWWGPIUPDG-UHFFFAOYSA-N 297.709 2.254 0 1 CEAF COC[C@@]1(C2CC2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587439612 LNXFZPQXRHNXCZ-WBMJQRKESA-N 274.316 2.238 0 1 CEAF Oc1ncnc2[nH]c(-c3cc(S)ccc3F)nc12 587142463 BBPHUZPPFRHQQP-UHFFFAOYSA-N 262.269 2.153 0 1 CEAF CN1CCc2cnn(C)c2[C@@]12CSc1ccccc1C2 963954191 HMUIWOOGAXHNBN-MRXNPFEDSA-N 285.416 2.452 0 1 CEAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@H]([C@H]2CCSC2)N1 962927164 ZYODMRUNOFUZAG-GAFUQQFSSA-N 281.352 2.219 0 1 CEAF COc1ccc2ccc(=O)oc2c1[C@H](O)C(=O)C(C)C 14500122 QPXQLCIYAJVXPH-AWEZNQCLSA-N 276.288 2.060 0 1 CEAF biogenic,in-vitro COC(=O)[C@H]1[C@@H]2CC[C@@H](C[C@H]1c1ccccc1)N2C 169314096 OMBOXYLBBHNWHL-ZQDZILKHSA-N 259.349 2.426 0 1 CEAF C[C@@H]1CC(=O)c2c(Cc3cc(=O)cc(O)o3)cccc2O1 2356341798 WZQLMXDHZYZDHA-SECBINFHSA-N 286.283 2.290 0 1 CEAF COC(=O)[C@H]1[C@@H](c2ccccc2)C[C@H]2CC[C@@H]1N2C 2530688 OMBOXYLBBHNWHL-KBXIAJHMSA-N 259.349 2.426 0 1 CEAF in-vivo CC(=O)O[C@@H]1C2=C(CC(C)(C)C[C@@H]3C[C@]23C)[C@](C)(O)[C@H]1O 2356384536 KPVVUSNUSZMDQB-DYOCQVBASA-N 294.391 2.186 0 1 CEAF C[C@@H]1CC[C@@H]2[C@@H](C)C(=O)O[C@H]3O[C@]4(C)CC[C@H]1[C@]32O4 100042767 ZQGMLVQZBIKKMP-BLYYJXBTSA-N 266.337 2.463 0 1 CEAF biogenic,in-vitro CC(=O)OC[C@]1(C)C=Cc2cc(C(=O)O)ccc2O1 2356805699 VJZZBDLJOJHQIR-AWEZNQCLSA-N 262.261 2.112 0 1 CEAF c1ccc2c(-c3ccnc(N4CCOCC4)c3)n[nH]c2c1 214176032 MWEGLQVKDKYOIQ-UHFFFAOYSA-N 280.331 2.462 0 1 CEAF C[C@@]1(c2cc(NCC(F)F)ccc2F)COCC(N)=N1 143125561 DSRMJUAEYUDBRT-ZDUSSCGKSA-N 287.285 2.105 0 1 CEAF C/C=C(/C)C(=O)OC[C@@](C)(O)c1ccc(C)cc1O 238776315 AUCKIOFOCJENEP-NVWZYQMFSA-N 264.321 2.418 0 1 CEAF C[C@H]1CCCN([C@]2(O)C(=O)Nc3ccc(Cl)cc32)C1 252096804 FOSJPPHEAAXQPF-LKFCYVNXSA-N 280.755 2.169 0 3 CEAF OC1(c2nc3cc(Cl)cc(F)c3[nH]2)CCOCC1 586913848 QSNJSDHAGHIPDC-UHFFFAOYSA-N 270.691 2.353 0 1 CEAF CCCOc1cccc(Cc2nc3c(O)ncnc3[nH]2)c1 587779263 XDVBGGUFEKZELF-UHFFFAOYSA-N 284.319 2.438 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@H]1CCCO1)O2 587407024 GWYKNKIRTGRZIV-UKRRQHHQSA-N 261.321 2.480 0 1 CEAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCNC2)N1 587790551 DDYUYNKAXZCXKZ-SDBXPKJASA-N 299.187 2.311 0 1 CEAF O=[S@@](Cc1nc2cc(F)c(F)cc2[nH]1)CC1CC1 586959772 QIFQTLQTJWZYGW-GOSISDBHSA-N 270.304 2.500 0 1 CEAF COc1c(F)ccc(F)c1-c1nc2cncnc2[nH]1 587132663 ICKLFFUTXJLZKG-UHFFFAOYSA-N 262.219 2.307 0 1 CEAF COC(=O)c1ccc2nc(CC(C)(C)CC(=O)O)[nH]c2c1 587956088 SSOQFOREGGXDOK-UHFFFAOYSA-N 290.319 2.393 0 1 CEAF CN1C(=O)/C(=C/Br)Nc2cc(F)ccc21 957650936 PAGCSLFDMOZMDR-YVMONPNESA-N 271.089 2.450 0 1 CEAF CCOC(=O)C[C@@]1(c2cc[nH]c2)NCCc2c(C)ccnc21 963083532 CRGJPHIYDNGGIN-KRWDZBQOSA-N 299.374 2.061 0 1 CEAF O=C1CC[C@]2(c3ccc(F)cc3)Nc3ncncc3N12 5848424 TZLPAQAKUQARDL-AWEZNQCLSA-N 270.267 2.021 0 1 CEAF CC(C)(C)NC(=O)C(=O)Nc1ccc(-c2cnco2)cc1 13441268 LXIDURNEXJAOGP-UHFFFAOYSA-N 287.319 2.195 0 1 CEAF CC1(C)C[C@@](O)(CC(=O)O)c2cc(F)ccc2O1 13456232 VNRSGNJBNYPGNI-ZDUSSCGKSA-N 254.257 2.049 0 1 CEAF Cc1ccc(-c2[nH]c3cc(C(N)=O)ccc3c(=O)c2O)cc1 15952297 UNZWCYCUOILDJR-UHFFFAOYSA-N 294.310 2.308 0 3 CEAF Cc1nccn1CCCN1CC[C@](O)(c2ccccc2)C1 19742433 ZPANUWZYSLAZIA-QGZVFWFLSA-N 285.391 2.175 0 1 CEAF CCCCOc1cc(C)c(NC(=O)CN)c(C)c1 169315375 KTEIOYZGCWCLGY-UHFFFAOYSA-N 250.342 2.380 0 1 CEAF CN(Cc1cccc(Cl)c1)c1ccc(C(N)=O)nc1 29208555 VUAIWCPZLIGJKA-UHFFFAOYSA-N 275.739 2.470 0 1 CEAF C[C@H](Nc1c(Nc2ccncc2)c(=O)c1=O)C(C)(C)C 101595695 IQNOGQGSOHNMCL-VIFPVBQESA-N 273.336 2.268 0 1 CEAF O=C(O)c1cc(Br)ccc1N[C@H]1CCCNC1 58633377 DFYNENBDVWMLFE-VIFPVBQESA-N 299.168 2.311 0 1 CEAF in-vitro CC(=O)Nc1ccc(/C=C/C2=NNC(=O)C[C@@H]2C)cc1 27104556 ICOLXOYUPMGSGZ-YVFTVSHDSA-N 271.320 2.170 0 1 CEAF C[C@@H]1CCC2=C(COC2=O)[C@@H]2CC(C)(C)[C@@H](O)[C@@H]12 2356823226 GJYUZTXDAIRNMY-UKWYHXRUSA-N 250.338 2.293 0 1 CEAF COc1c(CC[C@H](C)C(=O)O)c(O)c(C)c2c1C(=O)OC2 45298512 GOPTVZWSXSONRC-ZETCQYMHSA-N 294.303 2.033 0 1 CEAF Cc1cccc(-c2ccc(N3C[C@@H]4CN(C)C[C@@H]4C3)nn2)c1 40973724 DVZHWWKITQBRSE-IYBDPMFKSA-N 294.402 2.450 0 1 CEAF C[C@@H](Cc1nsc(Nc2ccccc2)n1)O[N+](=O)[O-] 82047177 JCUXUTDVHCEHNE-QMMMGPOBSA-N 280.309 2.421 0 1 CEAF O=C(CCc1ccc(Br)cc1)Cn1cncn1 40955099 UBTMSXWHWGTLTL-UHFFFAOYSA-N 294.152 2.243 0 1 CEAF CC(C)(O)c1cc2c(Nc3ccncc3)ncnn2c1 299825436 CNRKFSOKFMEBMF-UHFFFAOYSA-N 269.308 2.095 0 1 CEAF COc1cc2c3c(c1)O[C@]1(CCN(C)[C@@H](C)C1)[C@@H](C2)C3=O 587439871 XALRQSIVJXWIPS-SVKFGRERSA-N 287.359 2.296 0 1 CEAF COc1cc2nc([C@@H](O)C3CCOCC3)[nH]c2cc1C 586914035 SIDXPJRDNGEZMK-AWEZNQCLSA-N 276.336 2.340 0 1 CEAF Cc1ncsc1-c1c[nH]cc1-c1nc2c(O)ncnc2[nH]1 587028535 QZQZFBKFUOXCFK-UHFFFAOYSA-N 298.331 2.486 0 1 CEAF O=C(c1ccco1)n1cc2c(=O)oc3ccccc3c2n1 1772625992 JVEFXCHNQQQKDX-UHFFFAOYSA-N 280.239 2.424 0 1 CEAF Cn1c2c(c3nc(-c4ccccc4F)nn3c1=O)CCCC2 13824524 OFOBUNGGGXZWHK-UHFFFAOYSA-N 298.321 2.113 0 1 CEAF CC(C)CC(=O)C[C@@]1(C)CC[C@H](C2=CCOC2=O)O1 14556674 WZUJTFLPWFXBST-UKRRQHHQSA-N 266.337 2.413 0 1 CEAF endogenous,in-man O=C(c1ccccc1)N1C[C@H]2C[C@@H](CN(CC3CC3)C2)C1 101980040 PYABOKZLLAAEOX-HOTGVXAUSA-N 284.403 2.491 0 1 CEAF NC1=N[C@@H](c2ccccc2)N(c2cccc(Cl)c2)C(N)=N1 1749924 XWGKYMBFBXACSF-CYBMUJFWSA-N 299.765 2.488 0 1 CEAF Cc1ccc(C(=O)C[C@@]2(O)C(=O)Nc3ccc(O)cc32)cc1 103256343 NIEKKNKFUUWNGG-KRWDZBQOSA-N 297.310 2.113 0 1 CEAF Nc1ccc(-c2cc([C@H]3C[C@H]4CC[C@H]3N4)cnc2F)cn1 103249606 CSHAIEWAKNMFDS-YRGRVCCFSA-N 284.338 2.473 0 1 CEAF O=C1C[C@@H](CN2CCOCC2)Cc2[nH]c3ccccc3c21 27107211 WMHDJYIJHLDOPN-LBPRGKRZSA-N 284.359 2.245 0 1 CEAF CN(C)CCCCC/C=C(\NC(=O)[C@@H]1CC1(C)C)C(=O)O 26020590 BGXIRXLITVYMAR-VWLVURMCSA-N 296.411 2.239 0 1 CEAF C[C@@H](O)CC[C@@H](C)/C=C1\CN2CCC[C@H]2[C@@](C)(O)C1 27526887 JKLNTQRRLOXRDE-VBGLKTPTSA-N 267.413 2.329 0 1 CEAF OC[C@@H](C=Cc1ccc(O)cc1)[C@@H](O)c1ccc(O)cc1 2356621373 ZCEJMYRSDSVCRY-PBHICJAKSA-N 286.327 2.453 0 1 CEAF Cc1cccc2c1[C@H]([C@@H]1O[C@H](C(C)(C)O)CC1=O)CC2=O 2356846248 OLONMMAPRZGVJY-WPGHFRTFSA-N 288.343 2.163 0 1 CEAF COc1cc2oc(=O)ccc2cc1[C@H]1C=C(C)C(=O)O1 40395483 AAPKHSXFRDNFGZ-CYBMUJFWSA-N 272.256 2.346 0 1 CEAF CO[C@H]1CC[C@H]2[C@@H]1OCCN2Cc1ccc(F)cc1 299841823 UGXOQTUIIMBSCD-KKUMJFAQSA-N 265.328 2.204 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC(=O)O[C@@H](C)C1)O2 587411848 KVCKAQCDKGMDLZ-VFZGTOFNSA-N 275.304 2.007 0 1 CEAF Oc1cccc(CCCCc2nc3cnnc(O)c3[nH]2)c1 586895828 ATSHFZXHKZUXTG-UHFFFAOYSA-N 284.319 2.330 0 1 CEAF CNC(=O)[C@H]1C[C@@H]1c1nc2cc(OC)c(Cl)cc2[nH]1 587234569 HHONKFSJJVFLCS-BQBZGAKWSA-N 279.727 2.074 0 1 CEAF C[C@@H](Cc1nc2cc(Br)cnc2[nH]1)N(C)C 587192481 UNTIZDZMWOHEEJ-ZETCQYMHSA-N 283.173 2.213 0 1 CEAF CCN1CCC2(CC1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587439637 VPVLWMDLIWJESO-CYBMUJFWSA-N 287.359 2.297 0 1 CEAF CCn1ccc2cc(-c3ccccn3)nc(=O)c-2c1 1857536910 IUCIBQDSWGQFTE-UHFFFAOYSA-N 251.289 2.430 0 1 CEAF OC[C@H](O)c1cc(C2CC2)nc(-c2ccccc2)n1 1857551291 DDSIGOWPZVAALH-AWEZNQCLSA-N 256.305 2.047 0 1 CEAF O=C(O)c1ccnc(-n2nccc2-c2ccc(O)cc2)c1 146571608 YCGATGBJHALDLT-UHFFFAOYSA-N 281.271 2.338 0 1 CEAF COc1ccc(-c2[nH]ncc2CN2CCCO2)c(F)c1 13593377 WNCNSAXWZDZRKZ-UHFFFAOYSA-N 277.299 2.362 0 3 CEAF COc1ccc(OC)c2c1CC[C@@H](CN(C)C)C2=O 169319313 RGTYCPFCHSMZJF-JTQLQIEISA-N 263.337 2.011 0 1 CEAF COCOc1cc(C)nc(C(=O)Nc2ccccn2)c1 1857550904 JGDAYMHUZHDBPO-UHFFFAOYSA-N 273.292 2.020 0 1 CEAF Cc1cc(C)c(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](O4)[C@@H]3C2=O)c(C)c1 17084781 QJMHXDGAUWAXNM-CRWXNKLISA-N 283.327 2.055 0 1 CEAF COc1cc2c(cc1OC)[C@@H](CCNC(C)=O)CC2 13491242 YOZGIWAHPPTVHL-LLVKDONJSA-N 263.337 2.260 0 1 CEAF Nc1nc(OCCC2CCCCC2)c2nc[nH]c2n1 13475146 ZRURYXJTRCKFJS-UHFFFAOYSA-N 261.329 2.284 0 1 CEAF C[C@@H]1Cn2c(O)nc3cccc(c32)CN1Cc1ccc[nH]1 6488735 GFARXPTYPAYTPP-LLVKDONJSA-N 282.347 2.474 0 1 CEAF COC(=O)[C@@H]1[C@H]2CC[C@H](C[C@H]1c1ccc(C)cc1)N2 101094904 YUMUSCBAOZYAIX-BARDWOONSA-N 259.349 2.392 0 1 CEAF COc1ccc2c(c1)O[C@@]1(C)C[C@H]2/C(=C(\C)O)C(=O)N1 101709666 NDAJHARGVJRINQ-FAJIVVBTSA-N 275.304 2.239 0 1 CEAF COc1cc2sc(=S)n(C)c(=O)c2cc1O 58583769 DDSFSHKNEOFATM-UHFFFAOYSA-N 255.320 2.044 0 1 CEAF C[C@]12CO[C@@](C)(O1)[C@]13C[C@H]2CC[C@]1(C)CC[C@H]3O 100776086 LKEZYVLTHMLNIH-MBIARJLFSA-N 252.354 2.469 0 1 CEAF endogenous,in-man C[C@H](C[C@H]1COC(N)=N1)Oc1cccc(Cl)c1 117255583 SVZIKHXVAORLTR-SCZZXKLOSA-N 254.717 2.211 0 1 CEAF CC1(C)C[C@@H]2[C@H](O)c3cncc(O)c3[C@](C)(O)[C@@H]2C1 2356515292 JIIQTQADQWROKF-RJXOXQKTSA-N 263.337 2.094 0 1 CEAF C[C@@H]1[C@H]2CC[C@@]1(C)O[C@]2(C)CC[C@H](O)C(C)(C)O 2356627693 RZJPJRLNBRMDTP-GGUBGCTKSA-N 256.386 2.492 0 1 CEAF C[C@H]1[C@@H]2C(=O)CC[C@@]3(C=CC[C@@H](C)[C@@]23C)O[C@H]1O 2356634467 FWWRXBATPXVGGD-VRRUTSLNSA-N 250.338 2.291 0 1 CEAF CC(=O)O[C@H]1C(C)=CC(C)(C)[C@@]1(O)C(=O)CC(C)C 2356636420 HYWWWTBXZXKUBT-DZGCQCFKSA-N 268.353 2.251 0 1 CEAF COc1ccc2c(c1O)CC[C@H]1[C@]2(C)[C@@H](O)CC[C@@]1(C)O 2356651964 JENAOZFFOUZFKN-YALNPMBYSA-N 292.375 2.127 0 1 CEAF C[C@@]12C[C@H](O)[C@@H]3[C@H]4CC[C@@H](O)C[C@H]4CC[C@H]3[C@H]1C[C@@H](O)C2 2356710102 KRXUBJDPPIWBJD-RQFWMXJPSA-N 294.435 2.332 0 1 CEAF C[C@@H](CCCC=CC[C@H](O)C=CC=CC(=O)O)OC=O 2356722151 ZHWAJMLDYDGIET-KBPBESRZSA-N 282.336 2.222 0 1 CEAF CO[C@@H]1C[C@H](C)[C@]2(C=C(CO)CC(=O)[C@@H](C(C)C)C2)O1 2356784986 QZAYLDQQPSKDIO-RUAUBTSSSA-N 282.380 2.308 0 1 CEAF Cn1c(Cc2cccc(Oc3ccccc3)c2)n[nH]c1=O 40395802 ILUNZBRDWBVUQR-UHFFFAOYSA-N 281.315 2.492 0 1 CEAF CCC(CC)(CS(=O)(=O)O)N(Cl)Cl 40891657 ZRYAGODZWSFPGN-UHFFFAOYSA-N 250.147 2.043 0 1 CEAF C[C@H](O)Cc1nsc(Nc2ccccc2F)n1 82051723 SKORHBFRESUYGS-ZETCQYMHSA-N 253.302 2.344 0 1 CEAF C[C@H](OC(=O)C(C)(C)C)OC(=O)[C@H]1CC[C@H](CN)CC1 299846145 UZMVIXRLNJFCBS-SRVKXCTJSA-N 285.384 2.230 0 1 CEAF COc1ccc([C@H](O)[C@H](C)c2nc3cnncc3[nH]2)cc1 587934030 AEOZCVGVGKQZDX-LKFCYVNXSA-N 284.319 2.199 0 1 CEAF Cc1cnc2[nH]c(-c3cc(N)c(N)cc3F)nc2c1 587137201 SSJCZRRZMYJXBL-UHFFFAOYSA-N 257.272 2.237 0 1 CEAF C[C@H]1CCO[C@H](c2nc3ccc(C(N)=O)cc3[nH]2)C1 586917847 WLAGLVPTWOYWJY-UFBFGSQYSA-N 259.309 2.149 0 1 CEAF Oc1cccc([C@@H](O)c2nc3ccc(O)cc3[nH]2)c1 586893831 WXHHIPXOLRVQJU-CYBMUJFWSA-N 256.261 2.056 0 1 CEAF Cc1sc(-c2cnccn2)nc1OCCN1CCCC1 1857651864 GFHTZISGGUPEKE-UHFFFAOYSA-N 290.392 2.383 0 1 CEAF COc1ccc2c(c1)NC(=O)/C2=C/C(=O)OC(C)(C)C 1772584993 MZVUVAACVPVHPZ-DHZHZOJOSA-N 275.304 2.372 0 1 CEAF O=C1c2cc(O)cc(O)c2C(=O)N1Cc1cccc(F)c1 1772654162 ZIEJGQPCCGIWNW-UHFFFAOYSA-N 287.246 2.033 0 1 CEAF CCCCn1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1 12405949 NSGXVWJIQHDYOE-UHFFFAOYSA-N 297.322 2.116 0 1 CEAF Cc1nn(C)c2nc3ncccc3c(NCCCN(C)C)c12 169325853 LVMNIWBBURWGJU-UHFFFAOYSA-N 298.394 2.189 0 1 CEAF COCc1cc([C@H](O)CNC(C)(C)C)cc(COC)c1O 169331139 HMPKZQYZVIKYQX-CQSZACIVSA-N 297.395 2.107 0 1 CEAF C[C@@H]1C(=O)C[C@@H]2C(=C3CC(C)(C)C[C@H]31)CO[C@@H]2O 2356432510 CRJFCBSBKFWULV-JIXVBMEVSA-N 250.338 2.293 0 1 CEAF Cc1c(Cl)c(O)c(C(CO)CO)c2c1C(=O)C(C)(C)C2 2356495351 PJLRGLUSULFRRS-UHFFFAOYSA-N 298.766 2.187 0 1 CEAF Cc1c(-c2cccs2)[n+]([O-])c2c([n+]1[O-])CCCCC2 2991326 DOKPPGVQOZXVAX-UHFFFAOYSA-N 276.361 2.259 0 1 CEAF O=C(CC(=O)c1ccccc1)CC(=O)C(F)(F)F 103542035 GWSILFLOKNCPNX-UHFFFAOYSA-N 258.195 2.350 0 1 CEAF in-vitro O=C1CCC(/C=C/c2ccc(-n3ccnc3)cc2)=NN1 27105157 BGVLVFYIEZDVDF-DAFODLJHSA-N 266.304 2.152 0 1 CEAF CCNC[C@H]1[C@H]2[C@@H]3C=C[C@H]1[C@H]([C@H](C)c1ccc(C=O)cc1)[N@]32 2356729813 MAWRNOVAKMSKSA-RAIBYXFESA-N 296.414 2.449 0 1 CEAF Cn1cc(-c2ccc3[nH]ncc3c2)c2nc(N)ncc21 45339597 KFTQIFQTWCAPPQ-UHFFFAOYSA-N 264.292 2.094 0 1 CEAF CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@]12C(=O)Oc1ccccc12 653915688 XLCYFAYMLAJCBV-IWBURCCVSA-N 284.311 2.229 0 1 CEAF O=C(O)/C=C/c1ccccc1-c1nc2ccnc(O)c2[nH]1 586881841 ZRNUIPDPVBRJSF-AATRIKPKSA-N 281.271 2.428 0 1 CEAF Cc1cncc2[nH]c(-c3cccnc3N(C)C)nc12 587195536 IWAVPWOSEZPZNM-UHFFFAOYSA-N 253.309 2.394 0 1 CEAF O=C(O)c1cccc2[nH]c(-c3ccc(CO)cc3)nc12 586895567 NDNLUYVLBVXEPN-UHFFFAOYSA-N 268.272 2.420 0 1 CEAF Cc1cc(F)c2[nH]c(CNC(=O)c3cscn3)nc2c1 587028080 KUNGFWPRSGVLJP-UHFFFAOYSA-N 290.323 2.397 0 1 CEAF COc1cncc(N)c1-c1nc2cnc(Cl)cc2[nH]1 587252422 FFLBPNBKUJQOPX-UHFFFAOYSA-N 275.699 2.264 0 1 CEAF C[C@@H]1CCc2c(sc3c2C(=O)N/C(=C\CC(=O)O)N3)C1 958059141 NFYJRLUPNQTULT-JTACMZLOSA-N 292.360 2.344 0 1 CEAF COc1cc(C)nc(C(=O)Nc2ccc(F)cn2)c1 1857559645 WNIDOVWITFHZJD-UHFFFAOYSA-N 261.256 2.185 0 1 CEAF Cn1cc(C2=NC[C@]3(CN4CC[C@@H]3C4)O2)c2ccccc21 13451657 DGWZAHMLMHDYQK-SJKOYZFVSA-N 281.359 2.029 0 1 CEAF C[C@H](CO)Oc1ccc2cc(NC(=O)C3CC3)ncc2c1 169700022 VYVBIQYZCBIUEY-SNVBAGLBSA-N 286.331 2.343 0 1 CEAF C[C@@H]1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](C)[C@]3(O)C=C12 2356399092 MMKISCPENFIVKI-PCAYGOKWSA-N 250.338 2.435 0 1 CEAF COc1ccc(OC)c(-c2nc3c(C)n[nH]c(O)c-3n2)c1 101257746 UJXQMYFIPJTVCG-UHFFFAOYSA-N 286.291 2.003 0 1 CEAF COC(=O)[C@@H]1[C@@H](c2ccc(N)cc2)C[C@@H]2CC[C@H]1N2C 26164424 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CS(=O)(=O)/C=C/c1nc2c(Cl)cnc(Cl)c2[nH]1 586923833 XKNQPHGLKMLXJV-NSCUHMNNSA-N 292.147 2.280 0 1 CEAF CN(C)C(=O)c1ccc2[nH]c(-c3ccc(CO)cc3)nc2c1 586895752 XAXZWZBQPUHFEM-UHFFFAOYSA-N 295.342 2.424 0 1 CEAF Cc1nn(C)c(C)c1N[S@@](=O)c1cccc(C#N)c1 199935497 CZFWQPSFZHYMBV-IBGZPJMESA-N 274.349 2.043 0 1 CEAF OCCOCn1cnc2c(Cl)cc(Cl)cc21 5932749 FSVLUMKXBBPSAC-UHFFFAOYSA-N 261.108 2.310 0 1 CEAF CN(C)CCCN1C(=O)CS[C@@H]1c1cccc(F)c1 13650865 KTGFDMVQZJCWQK-CQSZACIVSA-N 282.384 2.351 0 1 CEAF CC1(C)Oc2ccc(-n3c(=O)[nH]c4cccnc43)cc2O1 169316570 VLEGQPOVTDYVQL-UHFFFAOYSA-N 283.287 2.221 0 1 CEAF c1cc(-c2noc(C[C@H]3CN4CCC3CC4)n2)ccn1 1857571791 GCIQXONFHJPSOM-ZDUSSCGKSA-N 270.336 2.016 0 1 CEAF Cc1ccc2nc([C@](O)(CO)c3ccccc3)n(C)c2c1 1857586311 AGJTZOKXYHOTNC-KRWDZBQOSA-N 282.343 2.110 0 1 CEAF CN1CCN([C@H](c2ccccc2)c2ccccn2)CC1 28251752 RJFYHTYDNFGBOW-QGZVFWFLSA-N 267.376 2.418 0 1 CEAF COc1cccc(-c2cc(C(=O)NC(C)C)no2)c1 423680 WWLHFDWVXBRJSP-UHFFFAOYSA-N 260.293 2.488 0 1 CEAF O=C1NC(=O)[C@]2(N1)c1ccccc1CC[C@H]2c1ccccc1 26485792 YLNQHRSUKYRKIS-YJBOKZPZSA-N 292.338 2.451 0 1 CEAF COC(=O)c1noc2ncnc(Nc3cccc(C)c3)c12 21365052 NXZHELFOAIRAAM-UHFFFAOYSA-N 284.275 2.456 0 1 CEAF O=C1Nc2ccc(F)cc2[C@@]1(O)c1cc(Cl)ccc1O 29308032 UFYOBNDUZPCQQX-CQSZACIVSA-N 293.681 2.373 0 1 CEAF CC[C@@H]1CCN(C)C[C@@H]1NC(=O)c1cccc2[nH]cnc12 27558637 NTBPQBWGMLLHGI-RISCZKNCSA-N 286.379 2.023 0 1 CEAF CC(C)(O)[C@@H]1C[C@@H]2[C@H](CCC[C@@]2(C)O)[C@@](C)(O)C1 2356562407 WCKQGQXEKVJEPA-OGMFBOKVSA-N 256.386 2.086 0 1 CEAF CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@]1(C)CN 29047102 CQJCAOGPWRQORA-HZPDHXFCSA-N 260.381 2.162 0 1 CEAF COc1cc(C(C)=C[C@H](C)CC(=O)O)oc(=O)c1C 2356709616 MPAYQRIVOSEDQH-QMMMGPOBSA-N 266.293 2.471 0 1 CEAF C[C@H](O)c1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1 221441463 BXCSIMNHTKLBRP-JTQLQIEISA-N 298.346 2.028 0 1 CEAF CC1=CC[C@@H](O)[C@]2(C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@H]12 238745670 DGIMMEWTLSCNGO-WBSYEDSCSA-N 250.338 2.291 0 1 CEAF COc1cc(-c2cc(C)c(=O)n(C)c2)ccc1CN(C)C 653878839 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OFDOFKAXLAKAFA-UHFFFAOYSA-N 280.278 2.211 0 1 CEAF COC(=O)/C=C/c1c[nH]c2ncnc(OCC(C)C)c12 1772641609 YSMQCLKSRAHMMV-SNAWJCMRSA-N 275.308 2.179 0 1 CEAF O=C(O)c1ccc2c(c1)nc(O)n2-c1nc2ccccc2[nH]1 1772657193 GNEZHCDBBOXVHE-UHFFFAOYSA-N 294.270 2.306 0 1 CEAF C[C@H](CO)[C@@H]1CC/C(=C/Cc2cc(O)ccc2O)CO1 13414931 PNZPZGJQXCITIP-HLGRBFRLSA-N 278.348 2.374 0 1 CEAF CN(C)CCn1ccc2ccc(C3(O)CCOCC3)cc21 13587957 TYECJXXPGXFLSI-UHFFFAOYSA-N 288.391 2.201 0 1 CEAF CCOC(=O)/C=C1\C[C@@H](C(=O)OCC)Oc2ccccc21 13814359 YVIFEIMNHQFCPX-VNDWYCCKSA-N 290.315 2.347 0 3 CEAF O=C(O)[C@@H]1CC=C[C@H]2CCN(C3CCCCC3)C(=O)[C@@H]21 13830173 FRUSERMQRBBPRT-YUTCNCBUSA-N 277.364 2.445 0 1 CEAF C[C@@]12C(=O)N(c3ccccc3C(=O)O)C(=O)[C@@H]1[C@@H]1C=C[C@@H]2C1 169300581 YVSRNXBYRZALSN-CQLUGLBVSA-N 297.310 2.086 0 1 CEAF Oc1cccc2c1Oc1ccc(cc1)C[C@H]1CN[C@H](CN1)C2 155532572 VCHDIHVJJGHTMN-GJZGRUSLSA-N 296.370 2.213 0 1 CEAF COc1cc2c(CCNC(=O)C3CC3)c[nH]c2cc1F 8255 TZBQFPHBXMWVJP-UHFFFAOYSA-N 276.311 2.384 0 1 CEAF C[C@@H]1C(=O)CCC(C)(C)[C@@]12CC=C(CO)[C@@H](O)C2 2356323107 IGRNLIKXFWTOFX-RIEGTJTDSA-N 252.354 2.071 0 1 CEAF COC(=O)[C@]1(O)CC[C@H]2C(=C(C)C)CC[C@@]23CO[C@H]1C3 2356400013 NIRLSXGBOHJZGH-UGQVUOCMSA-N 280.364 2.206 0 1 CEAF c1ccc2c(c1)nc(NC1CCCCC1)c1nnnn12 6752143 HNBJANLPENQZFL-UHFFFAOYSA-N 268.324 2.417 0 1 CEAF N=C(N)c1cccc(C(=N)N)c1-c1cc2ccccc2[nH]1 58576306 DMAQRMAHTQCZSI-UHFFFAOYSA-N 277.331 2.403 0 1 CEAF C=Cc1ccc(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)O)cc1 64503941 FWKXRLRFSYNHNT-RQJABVFESA-N 287.315 2.146 0 1 CEAF CCOC(=O)/C(C)=C/c1cc(=O)[nH]nc1-c1ccccc1 28825791 QBSSZBURAWUDAR-PKNBQFBNSA-N 284.315 2.403 0 1 CEAF COc1ccc2c(c1)CCCN1C(=O)NC(C)(C)[C@@H]21 27656309 CFQNRHDFYRHDDO-CYBMUJFWSA-N 260.337 2.486 0 1 CEAF CCc1c(OC)cc2c(c1O)C(=O)C[C@H]1CN(C)C[C@H]21 78565591 HZLZDBIDHYLBBP-CABZTGNLSA-N 275.348 2.195 0 1 CEAF CN(C)C(=O)Oc1cccc([C@H](O)CNC2CCCC2)c1 1911573385 WAQUSBUSOADHEY-OAHLLOKOSA-N 292.379 2.313 0 1 CEAF CO[C@H]1C[C@H]2C[C@@H]1C[C@@H]2n1cnc2c(Cl)ncnc21 84604112 DTPKWUXOFQNWKF-IMSYWVGJSA-N 278.743 2.466 0 1 CEAF CCCNc1nc(N2C[C@@H](C)O[C@H](C)C2)ncc1C 82202897 KOGDODLTHQPZCQ-VXGBXAGGSA-N 264.373 2.221 0 1 CEAF CCOC(=O)Cc1ccc2nc(C3=COCC3)[nH]c2c1 586913047 KWLGUCFDSAVGCL-UHFFFAOYSA-N 272.304 2.430 0 1 CEAF CC[C@@H]1OC=C[C@]2(CC(=O)c3cc(C)cc(N)c3O2)C1=O 587414516 VRYDFAIGOJDQQH-BBRMVZONSA-N 287.315 2.173 0 1 CEAF CC[C@@H]1OCCC[C@H]1c1nc2ccc(C(=O)OC)nc2[nH]1 586914562 WMHPUACZTMJYSV-SKDRFNHKSA-N 289.335 2.417 0 1 CEAF COc1cc2c3c(c1)O[C@](C)(c1cc(C)nn1C)[C@@H](C2)C3=O 587430003 CMAMLGBREGYYOT-SJCJKPOMSA-N 298.342 2.400 0 1 CEAF COc1ccc2c(c1)C[C@H](c1nc3c(N)ncnc3[nH]1)CC2 587945444 FCMBYZDZVBAVPS-SNVBAGLBSA-N 295.346 2.216 0 1 CEAF CC(C)C[C@H](O)c1nc2cc(C(=O)O)c(F)cc2[nH]1 586900165 AMVODFNFJXHMPC-NSHDSACASA-N 266.272 2.480 0 1 CEAF C[C@H]1CC[C@@]2(CC1=O)N[C@H](C(=O)O)Cc1cc(F)ccc12 962906859 ZPWXLHLDTZEVCB-LUFJJVMOSA-N 291.322 2.009 0 1 CEAF Cc1ccnc2c1CCN[C@@]2(C)c1c(C)noc1C 963071394 RREACFALGDHRHL-HNNXBMFYSA-N 257.337 2.404 0 1 CEAF CCC[C@@H]1C[C@H](CCc2ccccc2)OS(=O)(=O)N1 12471172 AYVWXRFADLUDLW-KGLIPLIRSA-N 283.393 2.411 0 3 CEAF CN1CCN(C2=Nc3ccccc3Nc3ccncc32)CC1 13832144 YIWJZRDFRBCBID-UHFFFAOYSA-N 293.374 2.464 0 1 CEAF Cc1cc(Cl)c(Cl)cc1[C@]1(C)NC(=O)NC1=O 169317144 HIJSYLKJHJMJNM-NSHDSACASA-N 273.119 2.356 0 1 CEAF CCCN1C(=O)CC[C@]12COc1cccc(OC)c1C2 13759906 VBCPUAUAQUHYQL-INIZCTEOSA-N 275.348 2.401 0 1 CEAF O=S(=O)(CCc1ccccc1)NNc1ccccc1 1882650 XTISXBJGZAOWCH-UHFFFAOYSA-N 276.361 2.176 0 1 CEAF C[C@@H]1CO[C@H](O)[C@@H]2[C@@H]1[C@@H]1[C@H](CC[C@]2(C)O)C1(C)C 2356412809 COBXIBUCVCLXPP-WQRHFPMHSA-N 254.370 2.021 0 1 CEAF COC(=O)[C@H]1[C@H](c2ccc(OC)cc2)C[C@@H]2CC[C@H]1N2C 27181092 GNESBMMZVPTREH-HNKHHVNMSA-N 289.375 2.435 0 1 CEAF N=C(N)c1ccc2c(C(=O)C(F)(F)F)c[nH]c2c1 26746439 AZRVNXNXIKKREH-UHFFFAOYSA-N 255.199 2.197 0 1 CEAF CCC(C)(C)/N=c1\c(O)c(O)\c1=N/Cc1ccc(F)cc1 28228266 IEQXJURFZUQBLK-BKHHGCLFSA-N 290.338 2.303 0 1 CEAF C[C@@H](c1cccc(N)c1)n1cnc2c(N(C)C)ncnc21 29557136 MSQQYGJSHMZNTC-JTQLQIEISA-N 282.351 2.084 0 1 CEAF CC(=O)OC[C@@H]1[C@@H]2C[C@@H]2[C@]2(C)C[C@H]3OC(=O)C(C)=C3C[C@H]12 2356607516 KMLXDZVWXKXHQO-RPCDLPGOSA-N 290.359 2.474 0 1 CEAF CN(C)CC[C@H](c1ccc2ccccc2c1)n1ncnn1 62225499 WHNHYVQHXLVZHR-MRXNPFEDSA-N 281.363 2.367 0 1 CEAF CC(C=CC1CC1)=C[C@@H]1[C@@H](O)[C@](C)(O)C2=C(O)C=CCN21 2356851254 QFOGFRSUPSLPEO-KBRIMQKVSA-N 289.375 2.034 0 1 CEAF CC(=O)[C@@H]1C[C@H](C(=O)O)[C@]1(C)CCC=C(C)C(=O)O 2356860334 UDZRBDXBUYNBCW-MISXGVKJSA-N 268.309 2.114 0 1 CEAF COCCNc1nc(-c2ccccc2)cc2c1c(N)nn2C 72112366 FNNNGXTVDIJMTB-UHFFFAOYSA-N 297.362 2.276 0 1 CEAF Cc1ccc(C(=O)N[C@@H]2C(=O)N[C@@H]2c2ccccc2)c(C)c1 45190206 ATDBDSDYFWLBNA-CVEARBPZSA-N 294.354 2.273 0 1 CEAF CC1(C)C[C@H]2[C@H]1CCC1=CCC[C@]2(CO)OC1=O 86020577 QXMVJWRHQLZQSF-TYNCELHUSA-N 250.338 2.437 0 1 CEAF C/C=C(/C)C(=O)Oc1cc(C)ccc1[C@@]1(CO)CO1 197430500 CQXZARCGOSILEP-XVCALJJASA-N 262.305 2.084 0 1 CEAF biogenic CCCn1cc2nc(N)n3nc(-c4ccco4)nc3c2c1 82157933 DMKJPAYMGBCNOU-UHFFFAOYSA-N 282.307 2.331 0 1 CEAF O=C(CNc1nnc(S)s1)c1ccccc1 96934140 LIAZEOWSLWXNHL-UHFFFAOYSA-N 251.336 2.122 0 1 CEAF O=c1c2ccc(Nc3ccccc3)cc2nc(O)n1O 473083148 AURWPQNSZSXFNS-UHFFFAOYSA-N 269.260 2.083 0 1 CEAF O=NC=C1C=CN(CC(=O)Nc2nccs2)C=C1 473082755 LDYDATCPOVVXJZ-UHFFFAOYSA-N 262.294 2.075 0 1 CEAF C[C@@H](F)[C@@H](N)c1nc2c(F)c(F)c(F)c(F)c2[nH]1 587123940 LOFWPLLBLISDCE-BVDHOBGZSA-N 265.185 2.477 0 1 CEAF COCC(=O)Cc1nc2ccc(C(C)(C)C)nc2[nH]1 587563241 PZKBSQFQPBUFEA-UHFFFAOYSA-N 261.325 2.013 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)CCC[C@H](C(F)F)C3 587368001 FQXUWSJGDZTZGB-LURJTMIESA-N 281.262 2.196 0 1 CEAF CC[C@H](C)[C@H]1Cc2cc3c(O)nc(O)nc3nc2C1 587561545 JIMBASLXTKXUTE-YUMQZZPRSA-N 259.309 2.197 0 1 CEAF COc1ccc2nc(-c3cnc([C@@H](C)O)s3)[nH]c2n1 587022755 WYVCNWSARVKZAN-ZCFIWIBFSA-N 276.321 2.143 0 1 CEAF COc1ccc(N)c(C2=NN(C(=O)C3CCC3)CC2)c1 13584743 ZANCKYOQOUDYDB-UHFFFAOYSA-N 273.336 2.014 0 1 CEAF O=C(CCCCCCC(=O)Nc1ccccc1)NCCO 13587779 UGYZCVWHKCEISZ-UHFFFAOYSA-N 292.379 2.074 0 1 CEAF Oc1ccc(-c2nnc3nc4ccccc4n3c2O)cc1 13675616 CIQGQJWQZMKOMM-UHFFFAOYSA-N 278.271 2.356 0 1 CEAF Fc1ccc(-c2cn([C@@H]3CN4CCC3CC4)nn2)cc1 205605169 AGNZBWKVIGAWTQ-OAHLLOKOSA-N 272.327 2.351 0 1 CEAF COC(=O)C[C@H]1C(=O)c2c(C)nc3ccccc3c2C1=O 103286810 KROZTEBLJXUXEX-JTQLQIEISA-N 283.283 2.102 0 1 CEAF Cc1ccc(Cc2c(O)n3c(nc2=O)SCCC3)cc1 103580485 UJDDAMXKQIVWCF-UHFFFAOYSA-N 288.372 2.344 0 1 CEAF COc1ccc(-c2nc3cc(CO)ccc3[nH]2)nc1 113177388 JYURKMYFXWLDSG-UHFFFAOYSA-N 255.277 2.126 0 1 CEAF CCCOc1cc(OC)c(C[C@@H](C)N)cc1OC 27755817 YORRDSMCIGRARV-SNVBAGLBSA-N 253.342 2.382 0 1 CEAF CC(C)C[C@@H](N)[P@](=O)(O)C(=O)NCc1ccccc1 28702402 CNENHQDNTOLTLH-LBPRGKRZSA-N 284.296 2.498 0 1 CEAF COc1oc([C@H](O)CCC[C@@H](C)[C@H](C)O)c(C)c(=O)c1C 2356798618 SRYIOTZRFBVKOX-JIMOISOXSA-N 298.379 2.486 0 1 CEAF C[C@H]1OC(=O)C[C@H]2C(C(=O)O)=C[C@H]3CC(C)(C)C[C@]312 36375471 ZMLAXRVFMBEJIF-HHFXWNNXSA-N 264.321 2.385 0 1 CEAF C/C(=C/C=C\C=C\Cc1cnco1)[C@@H](O)C(C)(C)C(N)=O 31162109 MRTUFVRJHFZVOT-FJOYPXEJSA-N 290.363 2.148 0 1 CEAF in-vitro CC[C@H](C)[C@H](N)C(=O)N1Cc2cccc(F)c2C1 40395505 WMTZTXQJZSAPGO-ZANVPECISA-N 250.317 2.041 0 1 CEAF COc1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O 138753864 XRULRZXSODUQHB-JYILRKAJSA-N 269.300 2.007 0 1 CEAF CC(=O)c1cc(-c2ncccn2)c2cc(N)ccn12 95920944 PSDYTFPEBOCDIW-UHFFFAOYSA-N 252.277 2.181 0 1 CEAF in-vitro NS(=O)(=O)c1ccc(-c2cnc(C3CCC3)o2)s1 473132458 STXFCBKFAVBCIZ-UHFFFAOYSA-N 284.362 2.318 0 1 CEAF Nc1ccnc2[nH]c(/C=C/C(=O)Nc3ccccc3)nc12 587245376 WVJGSFSWOVZYQY-VOTSOKGWSA-N 279.303 2.192 0 1 CEAF Fc1c(F)c(F)c2[nH]c(C[C@@H]3COCCO3)nc2c1F 586909838 JKWYVIYXHSOMCO-RXMQYKEDSA-N 290.216 2.077 0 1 CEAF C[C@H](NC(=O)CC(F)(F)F)c1nc2cc(F)cnc2[nH]1 587094757 UYSLDFJYVXMMBM-YFKPBYRVSA-N 290.220 2.227 0 1 CEAF COC(=O)C1=C[C@]2(CC1)NCCc1ccc(F)c(C)c12 962303189 VPONZVAVKYDZDB-INIZCTEOSA-N 275.323 2.368 0 1 CEAF CCN1c2ncccc2C(=O)N(C)c2ccc(OC)nc21 5841784 BERPEAVNCCSEPP-UHFFFAOYSA-N 284.319 2.233 0 1 CEAF OC[C@H](O)[C@H](/C=C\c1ccc(O)cc1)c1ccc(O)cc1 13308994 DVUXXXYVVWRAIA-IXHSBBRRSA-N 286.327 2.248 0 1 CEAF biogenic,in-vitro CCCCCC[C@H]([C@H](C)O)n1cnc(C(=O)NC)c1 13821014 YJLUSLKEQDYBQT-WCQYABFASA-N 267.373 2.135 0 1 CEAF O=Cc1ccc2n(c1=O)CCc1c-2[nH]c2ccccc12 14612598 GPHAQONZESVDKD-UHFFFAOYSA-N 264.284 2.365 0 1 CEAF CC(=O)O[C@H]1[C@H]2Cc3ccccc3[C@@]1(C)CCN2C 169342354 BAAKJDRYIRFWEK-OWCLPIDISA-N 259.349 2.136 0 1 CEAF CC(C)(C)NC[C@@H](O)COc1ccc(-c2ncc[nH]2)cc1 28101238 HBYIEJQLZYCNSI-CYBMUJFWSA-N 289.379 2.205 0 1 CEAF COc1cc(C2=N[C@@H](CO)CS2)c(O)c2ccccc12 2356325466 OTHAJQJXGMKOCU-VIFPVBQESA-N 289.356 2.408 0 1 CEAF CSc1nnc(SCC2=NNC(=O)SC2)s1 4568425 ITQQNFBHIXLJHJ-UHFFFAOYSA-N 292.436 2.165 0 3 CEAF C[C@@H](NCc1ccc(Cc2ccccc2)cc1)C(N)=O 27657264 YLCQJHCUNBCPHW-CYBMUJFWSA-N 268.360 2.241 0 1 CEAF CN1[C@H]2CC[C@@H]1CC(OC(=O)c1cccc3c1OCC3)C2 26936829 OSISFBUDHRSKNM-PBWFPOADSA-N 287.359 2.404 0 1 CEAF CCOC(=O)c1cc(=O)n2[nH]c(-c3ccc(C)cc3)cc2n1 103944144 ZAXGCACNQVTMSL-UHFFFAOYSA-N 297.314 2.175 0 3 CEAF O=[N+]([O-])c1cccc2c1nnn2Cc1ccccc1 59751167 DNLVUPTWNVOCHS-UHFFFAOYSA-N 254.249 2.388 0 1 CEAF COC(=O)c1cccc2nc(-c3c(N)n[nH]c3C)sc12 114400426 IKOJEQSDJHXFQW-UHFFFAOYSA-N 288.332 2.364 0 1 CEAF C[C@H]1C[C@@H]2NCCC[C@]23c2ccc(O)nc2C[C@H]3C1 2356482586 QXDJJHONOKHTAG-XYJYNPGVSA-N 258.365 2.379 0 1 CEAF Cc1ccc(-c2nc(C(=O)OCCN(C)C)co2)cc1 82075008 GDJDRDDYPSQKFY-UHFFFAOYSA-N 274.320 2.368 0 1 CEAF COc1ccc(-c2ccccc(O)c2=O)c(OC)c1OC 96913634 YTKNXWWUDKLVLK-UHFFFAOYSA-N 288.299 2.445 0 1 CEAF CCN1C(=O)CC[C@H]1C(=O)NCc1c(C)cc(C)cc1C 95566100 ZPUKEWPDIGTVLO-HNNXBMFYSA-N 288.391 2.239 0 1 CEAF Cc1cc(-c2cccc3c2CC(=O)[C@H](N)CC3)ccn1 473083081 MIRUAQXSFPXHPA-MRXNPFEDSA-N 266.344 2.442 0 1 CEAF O=C(Nc1cncc(Oc2cncnc2)n1)c1cccs1 299826779 SSODQHFUNQZNGP-UHFFFAOYSA-N 299.315 2.373 0 1 CEAF Cc1cccc(C)c1OCCOCCN1CCC(O)CC1 653730496 LHRDSSOBKPIBNT-UHFFFAOYSA-N 293.407 2.156 0 1 CEAF CCOC[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587439599 BTTNDVCKWNPSJU-ABAIWWIYSA-N 262.305 2.238 0 1 CEAF Cc1ccc2c(ccc3nc(C[C@@H]4COCCO4)[nH]c32)n1 586910564 RCZXUZJAIVEYCN-LLVKDONJSA-N 283.331 2.377 0 1 CEAF Cc1ncsc1CCc1nc2c(N)ccnc2[nH]1 587027702 GSVGKUROWYTULK-UHFFFAOYSA-N 259.338 2.090 0 1 CEAF Cn1ncc(-c2cc3c4c(cccc4n2)CC3)c1N 587211289 OOODDMOAHOOXMI-UHFFFAOYSA-N 250.305 2.316 0 1 CEAF COc1ccc([C@@H](O)[C@H](C)c2nc3cc[nH]c(=N)c3[nH]2)cc1 587934683 DTVHXZFWTTUDRR-XPTSAGLGSA-N 298.346 2.216 0 1 CEAF CCc1cc(NCc2ccncc2OC)c(=O)[nH]c1C 5847529 WETWIBCOSXLLQS-UHFFFAOYSA-N 273.336 2.261 0 1 CEAF CC(C)=CCN1Cc2c(C)ncc3[nH]c(=O)n(c23)C[C@@H]1C 5930508 WRJRQHASAIDUAY-NSHDSACASA-N 286.379 2.203 0 1 CEAF CC(C)C[C@H](N)C(=O)C[C@@H](Cc1ccccc1)C(=O)O 13448950 SGMZGZICZKFASN-KGLIPLIRSA-N 277.364 2.263 0 1 CEAF COc1ccc(N)c(C(=O)CCNC(=O)c2ccccc2)c1 13677939 MDZOQGRJLCNNGR-UHFFFAOYSA-N 298.342 2.280 0 1 CEAF COc1ccc(-n2cnc3cc(OC)cc(O)c3c2=O)cc1 13685388 DOOPOVCHWUVNOP-UHFFFAOYSA-N 298.298 2.109 0 1 CEAF c1c[nH]c(-c2nn3c(-c4ccco4)nnc3s2)c1 169689210 LTMAUFULSATPJT-UHFFFAOYSA-N 257.278 2.441 0 1 CEAF COC(=O)CSc1n[nH]c(-c2cccc(C)c2)n1 205428340 OQAWSIDXXUWBNQ-UHFFFAOYSA-N 263.322 2.045 0 1 CEAF COc1ccc(C(=O)c2cc(=O)c(O)c(O)cc2C)cc1 1857580462 GRTJCMZVJLHIRE-UHFFFAOYSA-N 286.283 2.006 0 1 CEAF Cc1cc(=O)c(O)cn1Cc1cc2ccccc2oc1=O 1857589492 YLPGTDJCWVTTCG-UHFFFAOYSA-N 283.283 2.017 0 1 CEAF CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccccc2)nn1 25856 GJYSEBOVCLZXAI-KBPBESRZSA-N 266.348 2.036 0 1 CEAF Cn1c(=O)oc2cc(C(=S)N3CCCCC3)ccc21 1652417 ISISYPNKGRUUFG-UHFFFAOYSA-N 276.361 2.293 0 1 CEAF CN[C@H]1CCCc2onc(OCOC(=O)C(C)(C)C)c21 4631422 IUASSYDNPFIYAT-VIFPVBQESA-N 282.340 2.197 0 1 CEAF CO/C(O)=C1\C(C)=Nc2nnnn2[C@@H]1c1sccc1C 104092535 WEUOSBREOSLVTI-OHMLCJAVSA-N 291.336 2.154 0 1 CEAF Brc1c[nH]c(-c2nc(Br)c[nH]2)n1 26975846 CPEIJCFXDNXADY-UHFFFAOYSA-N 291.934 2.325 0 1 CEAF CN1C[C@H](Cc2c[nH]c3c(Cl)cccc23)NC1=O 28528355 CHSFBNMNOPAVPU-VIFPVBQESA-N 263.728 2.387 0 1 CEAF C[C@@H]1C[C@@H]2OC(=O)C3=CCC[C@]4(OC(=O)C[C@]14C)[C@]32C 2356457867 AQZDDSPBDJXPNE-XDDVRUDJSA-N 276.332 2.370 0 1 CEAF CC=CC1=CN2C(=O)c3ccc(C)c(O)c3NC(=O)[C@@H]2C1 2356491847 QVMOQPKRVNMMQP-LBPRGKRZSA-N 284.315 2.327 0 1 CEAF COC(=O)[C@H](C)Oc1cccc2sc(C(=N)N)cc12 45337084 XQRCKSBCQMSIKE-ZETCQYMHSA-N 278.333 2.126 0 1 CEAF C[C@H]1Oc2cc(Cl)ccc2C(=O)[C@@H]1n1cnnc1 40564838 UVIKEMHFIKQFEQ-RDDDGLTNSA-N 263.684 2.136 0 1 CEAF COC(=O)c1cccc2c3c(c(C)c(C)c12)C(=O)NC3=O 45319914 DNXBEPOHHKHCMY-UHFFFAOYSA-N 283.283 2.127 0 1 CEAF CCCCN(C)CCCCNC(=O)c1ccc(F)nc1 43122860 GVSSBVPLCMZMOU-UHFFFAOYSA-N 281.375 2.463 0 1 CEAF CNC(=O)C[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587514184 VWIZEWUOAPJDLM-KRWDZBQOSA-N 287.359 2.425 0 1 CEAF Cn1cc(-c2nc3cnnc(O)c3[nH]2)c(C(F)(F)F)c1 587115163 GNDGIXZNPJTLIC-UHFFFAOYSA-N 283.213 2.083 0 1 CEAF CO[C@@H]1C[C@H]([C@@H]2NCCc3ccc(F)c(C)c32)[C@H](OC)O1 962144661 LPUSMDBGSKUSNS-SHPPOPEUSA-N 295.354 2.302 0 1 CEAF CC1(C)NC(=O)c2ccc(Nc3ccncn3)cc21 1772618637 PXYXJSKWHPGJFP-UHFFFAOYSA-N 254.293 2.199 0 1 CEAF CCN1C(=O)N[C@@H](c2ccccc2)[C@H](C(C)=O)[C@H]1C 13816509 JCVXHAOIPIWALF-SWHYSGLUSA-N 260.337 2.367 0 3 CEAF COc1cc2ccnc3c2c(c1O)[C@]1(C=C[C@@H](O)CC1)C3=O 14679763 LMAOXCUNCMIBNG-BMLIUANNSA-N 297.310 2.094 0 1 CEAF biogenic,in-vitro Nc1nc(/C=C/CNC(=O)c2cc3cc(F)ccc3[nH]2)c[nH]1 169341714 HFMHYLCYABPWMX-OWOJBTEDSA-N 299.309 2.056 0 1 CEAF CC[C@@H](C)NC(=O)[C@@H]1CCC(=O)N1CCc1ccccc1 220328 XEVOPFSBTAEWDL-HIFRSBDPSA-N 288.391 2.135 0 3 CEAF CCC(=O)Nc1nc(C)c(C(=O)N2CCCCC2)s1 412765 QXYOPOBEQNQGPJ-UHFFFAOYSA-N 281.381 2.426 0 3 CEAF CC1(C)[C@@H]2[C@H]1CC[C@]1(C)[C@H]3CC[C@@]1(C(=O)O3)[C@@H]2O 2356425367 KPVQRRRDECELMX-BRFGJLLKSA-N 250.338 2.125 0 1 CEAF CCCCCC=CC=CC(=O)NCC[S@](C)=O 2356439265 KQIAFCUANTZSBR-KRWDZBQOSA-N 257.399 2.174 0 1 CEAF C[C@@H](NCc1ccco1)C(=O)N1CCc2ccccc2C1 4354501 JBVQYYFCWYBPEE-CYBMUJFWSA-N 284.359 2.343 0 3 CEAF CS(=O)(=O)c1nnc(-c2c(Cl)cccc2Cl)o1 103217400 OOXIZJPSDKFHSM-UHFFFAOYSA-N 293.131 2.447 0 1 CEAF O=c1cc(-c2ccncc2)nc(Cc2ccccc2)[nH]1 103245680 XJGHOMYSFWXDDP-UHFFFAOYSA-N 263.300 2.423 0 1 CEAF c1ccc([C@H]([C@@H]2Cc3ccccc3O2)n2cnnn2)cc1 26185220 HRRFMPVQBDIXIJ-JKSUJKDBSA-N 278.315 2.266 0 1 CEAF CC(C)(C)OC(=O)c1ccc2c(c1)[C@H](O)[C@H](N)CCC2 26645321 AMEZAVGSBJCOGU-KGLIPLIRSA-N 277.364 2.339 0 1 CEAF CCNC[C@H]1[C@H]2[C@@H]3C=C[C@H]1[C@H]([C@@H](C)c1ccc(C=O)cc1)[N@]32 2356729814 MAWRNOVAKMSKSA-SZOGZNGJSA-N 296.414 2.449 0 1 CEAF N[C@H]1C[C@@H](C(=O)O)CC1=C(C(F)(F)F)C(F)(F)F 35075377 CXGRSTBDABKESY-UCORVYFPSA-N 277.164 2.230 0 1 CEAF O=C(O)C[C@H](CCc1ccccc1)NC(=O)c1ccco1 73369194 KPJYRDSDTXJIKJ-ZDUSSCGKSA-N 287.315 2.486 0 1 CEAF CCNCc1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1 49125572 LFRJYXYHAKNOIJ-UHFFFAOYSA-N 294.358 2.234 0 1 CEAF CNc1nc(N2CC[C@@H](NC)C2)nc2ccc(Cl)cc12 40980012 AHBHRWUKLFIOIQ-SNVBAGLBSA-N 291.786 2.123 0 1 CEAF CCc1nc(C)c2c(OC)nc3ccc(OC)nc3n12 49035277 CJUSPVIXQXZGMS-UHFFFAOYSA-N 272.308 2.166 0 1 CEAF N[C@@H](Cc1ccccc1)[C@H](O)CNCCCc1ccccc1 98208882 NRTSLRUGZPIIHM-RBUKOAKNSA-N 298.430 2.140 0 1 CEAF in-vitro COC(=O)[C@@H]1C[C@@H]1c1ccc(-c2nc3cnncc3[nH]2)cc1 587785067 KRAZRTFISMEJOK-VXGBXAGGSA-N 294.314 2.296 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CCC(=O)O)O2 587408580 PZUPSGJGVYJYBP-AWEZNQCLSA-N 263.293 2.166 0 1 CEAF CN(C)CCOc1ccc2nc([C@H]3CC[C@@H](N)C3)[nH]c2c1 587246466 GNRNEXARCMHIBY-NWDGAFQWSA-N 288.395 2.098 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)C[C@H](c1ccccc1)C3 587561851 MKEZUKOYNRNJFC-SNVBAGLBSA-N 279.299 2.318 0 1 CEAF C[C@H]1Cc2ccc(F)c(Br)c2C2(COC2)N1 587834932 NLBILWXWMVHEQN-ZETCQYMHSA-N 286.144 2.348 0 1 CEAF O=CN1CCCC[C@@H]1[C@@H]1CC[C@H]2CCCCN2C1 13813163 LUGPGVVCVOWJLT-RBSFLKMASA-N 250.386 2.262 0 1 CEAF Nc1ncc(NCc2cccc3ccccc23)c(N)n1 13532452 WYFMWZHKVDIVCN-UHFFFAOYSA-N 265.320 2.406 0 1 CEAF COc1ccc2c(c1)Oc1ncccc1C(=O)N2C 6481408 RZCMGKXPQSNVRP-UHFFFAOYSA-N 256.261 2.473 0 1 CEAF Cc1cc2nc(CO[C@@H]3CN(C)C[C@@H]3F)[nH]c2cc1C 2356301702 CLLINKCBQODAAY-SMDDNHRTSA-N 277.343 2.348 0 1 CEAF CC[C@H]1[C@H](O)CC(=O)N1c1ccc(C#N)c(Cl)c1 116749221 CVAGOWUXEANSJG-NWDGAFQWSA-N 264.712 2.088 0 1 CEAF CC(C)C[C@H](N)[P@](=O)(O)C(=O)NCc1ccccc1 28702404 CNENHQDNTOLTLH-GFCCVEGCSA-N 284.296 2.498 0 1 CEAF CCC(=O)N1N=C2C3CCN(CC3)[C@@H]2[C@@H]1c1cccs1 20438062 FXQQBAJDSQNYDI-GJZGRUSLSA-N 289.404 2.492 0 1 CEAF CC(C)C[C@H](O[P@@](=O)(O)[C@H](N)CC(C)C)C(=O)O 26579255 OHHQZQQOEBJJAY-UWVGGRQHSA-N 281.289 2.019 0 1 CEAF C[C@@H]1C(=O)C[C@@H](O)C(C)(C)[C@]12CC=C(CO)CC2 2356714761 IVAZEZHNXPTPQF-YVLXSGLVSA-N 252.354 2.071 0 1 CEAF Cc1ccc(-c2ccnc(N3CCC(C(N)=O)CC3)n2)cc1 66129211 IYACHNPMFWEHIE-UHFFFAOYSA-N 296.374 2.154 0 1 CEAF O[C@H]1CCCC[C@H]1N1CC[C@H](c2ccccc2)[C@@H](O)C1 38150894 AEJPSRCZMAVQAQ-NCOADZHNSA-N 275.392 2.140 0 1 CEAF CN(C)[C@@H]1CCN(c2ccc(-c3ccccc3)nn2)C1 45338049 HTERZDRXYCFQHS-CQSZACIVSA-N 268.364 2.284 0 1 CEAF C[C@H](c1ccc(C=O)cc1)[C@H]1C[C@H](CCCO)[C@@H]2CN21 85547922 ANLRVAKKGJKSTO-RHRTXOBGSA-N 273.376 2.448 0 1 CEAF biogenic,in-vitro CN(C)CC[C@H]1OCCc2c1cnn2-c1ccccc1 148301023 PYZXGBZGLUSWBU-MRXNPFEDSA-N 271.364 2.438 0 1 CEAF COc1ccc2c3ccnc4c3n(c2c1)C(=O)[C@H](CO)C4 238741657 SCHOYWGAHIPCLR-VIFPVBQESA-N 282.299 2.003 0 1 CEAF O=C1CSc2ccc(-c3nc4ccnc(O)c4[nH]3)cc2N1 587043801 NGVLNXJSWATWRL-UHFFFAOYSA-N 298.327 2.375 0 1 CEAF Fc1cc(-c2nc3cncnc3[nH]2)cc(N2CCCC2)n1 587177637 RKHSFHIHJRXMBO-UHFFFAOYSA-N 284.298 2.154 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@@H]1CCCO1)O2 587407021 GWYKNKIRTGRZIV-DZGCQCFKSA-N 261.321 2.480 0 1 CEAF COC(=O)c1ccc2[nH]c(/C=C/C=C\C(=O)O)nc2c1 587968175 LLWVNLROFNVFAU-HZDAAVBUSA-N 272.260 2.004 0 1 CEAF CC(C)NC(=O)n1[nH]c(=N)nc1Nc1ccc(Cl)cc1 584905049 WQFRHSPASBOZIT-UHFFFAOYSA-N 294.746 2.054 0 1 CEAF in-vitro O=C(O)Cc1ccc2c(c1)[C@H](O)c1ccccc1CO2 139118775 XWGFEKBUNZWYGY-MRXNPFEDSA-N 270.284 2.288 0 1 CEAF Oc1nc(O)c2ccc(-c3cccc(F)c3)nc2n1 587368281 MLBJJFVRZLUXDQ-UHFFFAOYSA-N 257.224 2.242 0 1 CEAF CCOC(=O)C(=O)Cc1nc2cccc3c2c(c1C)CC3 587211388 FEIFQAFMJGTRRA-UHFFFAOYSA-N 283.327 2.317 0 1 CEAF N[C@@H](c1nc2cc(C(F)(F)F)ncc2[nH]1)C1CC1 587255286 BVCZFQAWCNYYLU-SECBINFHSA-N 256.231 2.387 0 1 CEAF Cc1ccc([C@@H](C)[C@@H](O)c2nc3cnncc3[nH]2)cc1 586886081 DRQARJJWIYMKHT-QMTHXVAHSA-N 268.320 2.498 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cnccn1)O2 587393007 ASQJWBKRKHLSBX-HNNXBMFYSA-N 269.304 2.248 0 1 CEAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2cccc(F)c2[nH]1 587256882 SOKZXYBRLJWDDW-SNVBAGLBSA-N 293.342 2.304 0 1 CEAF O=C(O)/C=C/c1ccccc1-c1nc2cncnc2[nH]1 586881315 WHHAYEXKJJRWJI-AATRIKPKSA-N 266.260 2.118 0 1 CEAF O=C(O)c1cccc2nc(-c3cnc(Cl)nc3)[nH]c12 587085889 MNLWVIDJMCLJTM-UHFFFAOYSA-N 274.667 2.372 0 1 CEAF Nc1[nH]nc2nc(N3CCCC3)nc(-c3ccccc3)c12 5067968 KXBOCBVVELRQNO-UHFFFAOYSA-N 280.335 2.202 0 3 CEAF Nc1nc(Nc2cc(Cl)cc(Cl)c2)cc(=O)[nH]1 13602967 RRVGSKJQAFDHMO-UHFFFAOYSA-N 271.107 2.403 0 1 CEAF COc1nccc2c(Nc3ccccc3)nc(N)nc12 169327208 UTTNXTHZGFZFIO-UHFFFAOYSA-N 267.292 2.359 0 1 CEAF C[C@@H]1C[C@H]2Cc3[nH]c(=O)ccc3[C@H]3CN[C@@H](C1)[C@@H]2C3 206060631 KXMCGZUTJGGJIH-VGYDOTAVSA-N 258.365 2.039 0 1 CEAF Cc1cccc(-c2nc(SCCC(=O)O)n[nH]2)c1 205430263 WZRXAWOGHXZHIT-UHFFFAOYSA-N 263.322 2.347 0 1 CEAF CN[C@@H](c1cccc(O)c1)C(C)(C)C(=O)NCC1CC1 26430 GSESOVPOIJJEIO-AWEZNQCLSA-N 276.380 2.205 0 1 CEAF Cc1ccc(CN(CCN(C)C)Cc2ncc[nH]2)s1 55089305 UNYSXSBAXXXANR-UHFFFAOYSA-N 278.425 2.343 0 1 CEAF Cc1cn(S(=O)(=O)c2ccc(F)c(Cl)c2)cn1 8604217 TYOICQLMCDICET-UHFFFAOYSA-N 274.704 2.221 0 1 CEAF CC(C)OC(=O)c1ccc(OC(=O)N(C)C)cc1 103181886 OBSCCNNXBVWKEQ-UHFFFAOYSA-N 251.282 2.312 0 1 CEAF CC(C)[C@@H]1CC[C@](C)(O)[C@]2(O)CC[C@@](C)(O)C[C@@H]12 2356417125 RJFZKASCQJPZRY-RMEBNNNOSA-N 256.386 2.086 0 1 CEAF O=C1[C@@H]2CN(Cc3ccccc3)C[C@@H]1CN(CC1CC1)C2 102970745 VPBJPQMBMZFEOB-IAGOWNOFSA-N 284.403 2.029 0 1 CEAF CC(=O)c1ccc(C(=O)c2ccc3n2CC[C@H]3C(=O)O)cc1 25995688 DMCJZCGEKRFHQZ-CYBMUJFWSA-N 297.310 2.494 0 1 CEAF C[C@@H](O)c1onc(-c2cccnc2)c1C(=O)NC(C)(C)C 2356303256 OWMFROGTJNXEOF-SECBINFHSA-N 289.335 2.318 0 1 CEAF O=C1Oc2cc(O)ccc2[C@@H]2Oc3ccc(O)cc3[C@@H]12 2356485103 SIFPXKDIKFJDLT-KGLIPLIRSA-N 270.240 2.234 0 1 CEAF CCCC[C@@H](O)[P@](=O)(O)[C@H](N)Cc1ccccc1 40585189 VLKVKENEQJMEBG-STQMWFEESA-N 271.297 2.293 0 1 CEAF Cc1c(OCc2cccnc2)cccc1N1CCNCC1 40936879 FEQYLTXEIHJICQ-UHFFFAOYSA-N 283.375 2.379 0 1 CEAF C[C@@H](Oc1ccc(F)cc1)c1nc2c(O)ncnc2[nH]1 587169061 RMWXRPGZSQUSAI-SSDOTTSWSA-N 274.255 2.338 0 1 CEAF COc1ccc([C@H](O)[C@H](C)c2nc3ncc[nH]c-3n2)cc1 587934404 DLFACIQZEPBETN-JOYOIKCWSA-N 284.319 2.150 0 1 CEAF Cc1cccc(C(=O)n2ncc3ccc(Cl)cc3c2=O)n1 587652149 LRZBMXVBVMXKKW-UHFFFAOYSA-N 299.717 2.442 0 1 CEAF COc1cc2c3c(c1)O[C@](C)(c1ncc(C)[nH]1)[C@@H](C2)C3=O 587436884 BYYPQMNKMDHLEB-ZBEGNZNMSA-N 284.315 2.390 0 1 CEAF CN1C2=CC(O)=c3ccccc3=N[C@@H]2c2ccccc21 13411309 MLODBEIKDGFCLJ-QGZVFWFLSA-N 262.312 2.061 0 1 CEAF biogenic,in-vitro O=C(/C=C/c1cc[nH]c1C(=O)O)Nc1ccccc1 13778855 YENXDIJSXCUICB-VOTSOKGWSA-N 256.261 2.365 0 1 CEAF CC1=C[C@@]2(O)[C@H]3C(=O)O[C@@H]1[C@@]3(C)CCCC2(C)C 14856596 NCAPAMNMHXJNOD-LWWSYDQCSA-N 250.338 2.435 0 1 CEAF CCOC(=O)[C@H]1C(C)=NC(=S)N[C@@H]1c1ccsc1 169690031 SOPOFCLSSXNHBZ-VHSXEESVSA-N 282.390 2.318 0 1 CEAF O=C(c1nnnn1-c1ccc(Br)cc1)C1CC1 206051002 VDFIEJLEMRYFPN-UHFFFAOYSA-N 293.124 2.018 0 3 CEAF CC(C)C(=O)N[C@H]1CCCN1C(=O)/C=C/c1ccccc1 5358892 MHTFRPKYOLEGDG-AUECHBEKSA-N 286.375 2.421 0 1 CEAF biogenic,in-vitro O=c1[nH]c2c(n3ccnc13)Cc1cc(Cl)ccc1-2 18314 UOGXPNJPBDAWDG-UHFFFAOYSA-N 257.680 2.247 0 1 CEAF C[C@@H]1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](C)[C@@]3(O)C=C12 2356399093 MMKISCPENFIVKI-VDPPQRJLSA-N 250.338 2.435 0 1 CEAF CC(C)[C@H]1CC[C@@]2(C)C(CO)=C[C@H]1[C@@H]2COC=O 2356444915 NXQHLEKPBJWPSZ-KBXIAJHMSA-N 252.354 2.396 0 1 CEAF CC(=O)N[C@@H](C)C12C[C@@H]3C[C@@H](CC(C(=O)O)(C3)C1)C2 4197253 JKGFQDXZHDAPDN-ODBFHDHJSA-N 265.353 2.182 0 1 CEAF Cn1cc(NC(=O)NCc2ccco2)c2ccccc2c1=O 6931921 CVQGFMFSEONDMS-UHFFFAOYSA-N 297.314 2.453 0 1 CEAF C[C@H](c1ccc(C(F)(F)F)nc1)[S@](C)(=O)=NC(N)=O 103197859 YLQFVPNHUKREEW-YIVBRQOJSA-N 295.286 2.338 0 1 CEAF C[C@@H]1CCCCN1c1ccc2c(c1)CN1CC(=O)N=C1N2 29204079 MEJYLWAYBMZXMM-LLVKDONJSA-N 284.363 2.189 0 1 CEAF C[C@@H]1C(=O)O[C@H]2[C@@H]1CC[C@@H](C)[C@H]1CCC(=O)O[C@]21C 2356499260 ZUHAFCDVANLIDK-HAEHRREDSA-N 266.337 2.306 0 1 CEAF C[C@@H]1CCC[C@]2(C)C(=O)[C@H]([C@H](O)C(=O)O)CC[C@]12C 2356750852 IAEQYZWSXCQPFB-CDYMVBJSSA-N 268.353 2.244 0 1 CEAF CC1=NC[C@@H](C)Nc2c1c(=O)n(C)c1ccccc21 3846448 UFCMYAXDMOVKDP-SECBINFHSA-N 255.321 2.162 0 1 CEAF biogenic CC1=C2[C@H]3OC(=O)[C@H](C)[C@@H]3CC[C@](C)(O)[C@H]2CC1 238778887 ZSJFYGQONSAOAX-NEQUNRTCSA-N 250.338 2.435 0 1 CEAF COc1cccc2c1C(=O)O[C@@H]2[C@H](O)c1ccc(O)cc1 238777374 LYNFREMMAZMUMW-CABCVRRESA-N 286.283 2.346 0 1 CEAF C[C@@H]1C=C2C=C[C@]3(C)OCCC(=O)[C@]3(C)[C@@H]2[C@@H](O)C1 238748234 SXHZNZFKZCCMFJ-FSQOXLJWSA-N 262.349 2.254 0 1 CEAF C[C@]1(CO)CCC[C@@]23CO[C@H]4OCC(=CC[C@H]12)[C@H]43 238770374 VNQZAZXRYYZGBO-KJWHEZOQSA-N 250.338 2.104 0 1 CEAF S=C1NN=C2C(=C3CCC[C@@H]4[C@@H]5CCCC[C@H]5N2[C@@H]34)N1 254201099 TVWKFGRMFRJQKS-SEMCEJNYSA-N 288.420 2.088 0 1 CEAF N[C@]1(c2nc3cccnc3[nH]2)C[C@@H]1c1ccccc1F 587156638 OOUKYBFTFXMQRB-MEBBXXQBSA-N 268.295 2.439 0 1 CEAF O=C(O)/C=C\c1ccccc1-c1nc2cnncc2[nH]1 586878848 HVNXTMUOBSDXHS-WAYWQWQTSA-N 266.260 2.118 0 1 CEAF Cc1cccc([C@]23SCCN2C(=O)c2cccnc23)n1 5931312 APWBUFMLIPIAEY-OAHLLOKOSA-N 283.356 2.189 0 1 CEAF CNC(=O)Nc1cc(-c2ccccc2)sc1C(N)=O 13686726 FQHAURJASXHLTM-UHFFFAOYSA-N 275.333 2.265 0 1 CEAF NC(=O)c1cccc2[nH]c(-c3ccc(C(=O)O)cc3)nc12 13834541 UKWIDUMSXQQLKC-UHFFFAOYSA-N 281.271 2.027 0 1 CEAF O=C1N[C@@H](c2c[nH]nc2-c2ccccc2)Nc2ncccc21 1857631315 TUZMCLIJFDEKAH-HNNXBMFYSA-N 291.314 2.326 0 1 CEAF COc1ccc2cccc3c2c1C[C@@H](NC(C)=O)C3 21624 ARDJQVYHKXUPRR-ZDUSSCGKSA-N 255.317 2.452 0 1 CEAF CC(C)c1ccc(CS(=O)(=O)c2cccc[n+]2[O-])cc1 3587093 GYWSBTXIRCLLQV-UHFFFAOYSA-N 291.372 2.417 0 1 CEAF C[C@@H](c1ccc(C(F)(F)F)nc1)[S@@](C)(=O)=NC(N)=O 103197863 YLQFVPNHUKREEW-INMOSUBGSA-N 295.286 2.338 0 1 CEAF C[C@@H]1C(=O)C[C@@H](O)C(C)(C)[C@@]12CC=C(CO)CC2 2356714760 IVAZEZHNXPTPQF-WDBKCZKBSA-N 252.354 2.071 0 1 CEAF COc1cc2oc(=O)ccc2cc1[C@@H]1C=C(C)C(=O)O1 40395484 AAPKHSXFRDNFGZ-ZDUSSCGKSA-N 272.256 2.346 0 1 CEAF C[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCCc1ccccc1 96283416 FSNFSAMPUGJNBB-WCQYABFASA-N 277.320 2.049 0 1 CEAF Oc1nc(S)nc2[nH]c(-c3ncccc3Cl)nc12 587064914 IMFIYBYUIZIFJG-UHFFFAOYSA-N 279.712 2.063 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@H]1CCCNC1)O2 587401924 TVNFTYORMMKYPC-ZBEGNZNMSA-N 274.364 2.301 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)CCC[C@@H]3C1CC1 587562270 UNHQTFOLOIYRKO-MRVPVSSYSA-N 257.293 2.266 0 1 CEAF COc1cccc(Cc2nc3ccc(C(N)=O)cc3[nH]2)c1 587930817 KRTSRBJDEPGCCS-UHFFFAOYSA-N 281.315 2.261 0 1 CEAF CCNC(=O)CCc1nc2ccc(C(C)(C)C)nc2[nH]1 587231729 ZWFSMARBYLPNBW-UHFFFAOYSA-N 274.368 2.324 0 1 CEAF CNC(=O)[C@@H]1C[C@H]1c1nc2cc(Cl)nc(Cl)c2[nH]1 587235141 MBCHIMZYRPZTES-RFZPGFLSSA-N 285.134 2.114 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCc3n[nH]cc31)O2 587395420 CNMBHSUAGJZGFI-MRXNPFEDSA-N 283.331 2.497 0 1 CEAF COc1cccc2nc([C@H](N)Cc3cscn3)[nH]c12 587029986 XDUZBRMDPHMIJG-SECBINFHSA-N 274.349 2.271 0 1 CEAF Cc1cc(C(=O)n2ncc3ccc(Cl)cc3c2=O)no1 587651498 AJZRNFWPGQDTGF-UHFFFAOYSA-N 289.678 2.035 0 1 CEAF COc1ccc(-c2nc3cc(N)c(N)cc3[nH]2)c(Cl)n1 587083870 PMHDFMQVHIFHPG-UHFFFAOYSA-N 289.726 2.451 0 1 CEAF COC(=O)c1c(C)[nH]c(C)c1[C@@H]1NCCc2c(C)ccnc21 963067739 AGGPZQNTUAJYCK-INIZCTEOSA-N 299.374 2.357 0 1 CEAF COc1cnc(-c2ccccn2)nc1NCC1CC1 116188534 FDMJJBCNBJKMPB-UHFFFAOYSA-N 256.309 2.369 0 1 CEAF O=S1(=O)c2ccccc2Oc2cccc(CCO)c21 16264 WIDLMPSIFONHNH-UHFFFAOYSA-N 276.313 2.160 0 1 CEAF CC1=CC[C@@H]2[C@@H]1[C@@H]1OC(=O)[C@H](C)[C@@H]1CC[C@@]2(C)O 2356494417 CWACFPQPFUIHTR-AOWZIMASSA-N 250.338 2.291 0 1 CEAF C[n+]1cc([C@@H](O)c2ccc3c(c2)OCO3)c2ccccc2c1 6483092 PGVYBQIJEBYLAD-SFHVURJKSA-N 294.330 2.475 0 1 CEAF CNCC[C@@H](c1ccc(Cl)c(Cl)c1)n1ncnn1 58590461 XENSJUHNMOKFGM-NSHDSACASA-N 286.166 2.179 0 1 CEAF COc1ccc(-c2ccc(N)c(=O)cc2)c(OC)c1OC 27546717 RXNLEDCYPAKAPV-UHFFFAOYSA-N 287.315 2.322 0 1 CEAF NC1=CC=C2SN=C3c4ccccc4C(=O)[C@H]1[C@H]23 28966690 KVVZPLOTMXGPIE-NEPJUHHUSA-N 254.314 2.306 0 1 CEAF Cc1cc2c(s1)[C@@H](N1CCCC1=O)[C@H](O)C(C)(C)O2 27437338 CYNHPLXCFGPEPS-YPMHNXCESA-N 281.377 2.252 0 1 CEAF CNC[C@@H](O)CN1c2ccccc2[C@H]2CCCC[C@@H]21 73158299 CLEGTFPJUAEKOX-XPKDYRNWSA-N 260.381 2.113 0 1 CEAF CC(=O)N1Cc2ccccc2C[C@]2(CCCCN2C)C1 71987499 ZQRVFCFJGDFMKJ-QGZVFWFLSA-N 272.392 2.446 0 1 CEAF CO[C@]12C[C@H]3CCC[C@H](C)[C@@]3(C)[C@H](O)C1=C(C)C(=O)O2 238757867 UTOHVMLCPJSXEB-XZQAYTDWSA-N 280.364 2.410 0 1 CEAF O=C(Cc1ccccn1)c1cc(Oc2cncnc2)ccn1 96178174 FCPOCPHTNOYVFV-UHFFFAOYSA-N 292.298 2.484 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(c1c[nH]ccc1=N)[C@@H](C2)C3=O 587433800 WRZMRLRNZIGRBR-APPDUMDISA-N 296.326 2.166 0 1 CEAF COC(=O)c1ccc2nc(-c3c(N)cccc3O)[nH]c2c1 587250789 RTZDHVUMXNWYRQ-UHFFFAOYSA-N 283.287 2.304 0 1 CEAF Nc1ccnc2[nH]c(Cc3c(F)cncc3Cl)nc12 587175334 BKYYWLJZZFADSD-UHFFFAOYSA-N 277.690 2.318 0 1 CEAF CCCc1c(O)ccc2c1O[C@H](C(=O)OCC)CC2=O 587479361 IDLPFSOVGPRKOZ-ZDUSSCGKSA-N 278.304 2.242 0 1 CEAF Cc1cc(O)c(O)c(=O)cc1C(=O)c1cccs1 1857579915 OJWXHQASZVBEIO-UHFFFAOYSA-N 262.286 2.059 0 1 CEAF Cc1cccc2c1C(=O)C[C@@H](CCCNCCCO)O2 1857588004 RXFIBMYFRQOFLM-CYBMUJFWSA-N 277.364 2.081 0 1 CEAF CCOC(=O)[C@@H](C)n1nc(-c2ccc(C)cc2)ccc1=O 5396484 VRYAUNPROROOQP-GFCCVEGCSA-N 286.331 2.343 0 1 CEAF Oc1cccc(-c2nnc3ccc(-n4cccn4)cn23)c1 1857569736 JJPYDCOBDHUHFQ-UHFFFAOYSA-N 277.287 2.288 0 1 CEAF N#CN1CC[C@@H](NC(=O)c2ccc(-c3ccccc3)cn2)C1 1857574257 PHNYTORUZVDISA-OAHLLOKOSA-N 292.342 2.034 0 1 CEAF Cc1ccc(-c2nc3nc(C)cc(N(C)C)n3n2)cc1 20888747 SQSUSMKWELCKIQ-UHFFFAOYSA-N 267.336 2.474 0 1 CEAF CNc1ncnc2c1ncn2Cc1c(F)cccc1F 25965044 BYCDXTQDXSHXCZ-UHFFFAOYSA-N 275.262 2.195 0 1 CEAF CN1CCN(C2=NC3=CSCC3=Nc3ccccc32)CC1 27990854 NRABVGZIIUDYJK-UHFFFAOYSA-N 298.415 2.355 0 1 CEAF CCCOc1nsnc1C1=C[C@H](C)CN(C)C1 26281866 DPTQXCDOSIYNAE-VIFPVBQESA-N 253.371 2.292 0 1 CEAF Clc1ccc2c(c1Cl)CCN(CC1=NCCN1)C2 27657348 CCPOOSQOWQMLQN-UHFFFAOYSA-N 284.190 2.353 0 1 CEAF N=c1[nH]c2ccc(-c3ccc(OCCO)nc3)cc2s1 474609792 VFAOZGIUZWPHKS-UHFFFAOYSA-N 287.344 2.142 0 1 CEAF N=c1nc2nc(-c3ccc(OC(F)F)cc3)[nH]c2c[nH]1 587130488 LIBGTLSZDBTRMI-UHFFFAOYSA-N 277.234 2.034 0 1 CEAF Cc1ccc([C@H]2Cc3nc4nc(O)nc(O)c4cc32)cc1 587561987 NATGAPMBZROMFZ-SNVBAGLBSA-N 279.299 2.432 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](C(=O)c1ccc(O)cc1)O2 587405939 ZCHLZPVNHQCDMR-HNNXBMFYSA-N 297.310 2.500 0 1 CEAF COc1cncc2nc([C@]3(N)C[C@H]3c3ccccc3F)[nH]c12 587158965 ZGQRJAMLDLBBOL-QFYYESIMSA-N 298.321 2.447 0 1 CEAF C[C@H](Cc1nc2cc(-n3cccn3)c(F)cc2[nH]1)N(C)C 587191427 LSUMTLZRAAJKEH-SNVBAGLBSA-N 287.342 2.380 0 1 CEAF CC1=C[C@@H]2OC(=O)[C@@]3(CO)CCC[C@@]3(C)[C@H]2CC1 13412429 LDQIKYRPLZYOAK-JURCDPSOSA-N 250.338 2.437 0 1 CEAF CCOC(=O)c1[nH]cc(C(=O)OC(C)(C)C)c1C 13533435 YUHRKTLXCPHILD-UHFFFAOYSA-N 253.298 2.455 0 1 CEAF CC1(N=c2[nH]c(-c3cnoc3)nc3cnccc23)CC1 1857588302 JSXXMNQLWHFFAG-UHFFFAOYSA-N 267.292 2.066 0 1 CEAF Cc1c(-c2nn[nH]n2)oc2c(c1=O)CSc1ccccc1-2 100783197 HDGHCZRCMFIQFA-UHFFFAOYSA-N 298.327 2.401 0 1 CEAF COc1cc(C(=O)O)nc(-c2csc(C)n2)c1OC 7597 DWFTZQBAKOCVDZ-UHFFFAOYSA-N 280.305 2.229 0 1 CEAF O=C1CCCCC(=O)O[C@]2(CCCCC2=O)CC1 1652657 WKFVGAYXXLSWRG-CQSZACIVSA-N 252.310 2.335 0 1 CEAF CC(C)(O)c1cc2cc3ccc(=O)oc3c(O)c2o1 2356339897 AYGMQYRCUQAFAP-UHFFFAOYSA-N 260.245 2.472 0 1 CEAF C/C=C(\NC(=O)[C@H]1[C@@H](C=C(C)C)C1(C)C)C(=O)O 26026057 VYBILTRRTIVQON-ALTINICFSA-N 251.326 2.329 0 1 CEAF CC(C)C[C@H](CO[P@](=O)(O)[C@@H](N)CC(C)C)C(=O)O 29347626 TZYPULNAMDNJEQ-GHMZBOCLSA-N 295.316 2.266 0 1 CEAF CN(C)[C]1C=C(N)c2cc(Br)ccc2N1 2356811207 FFOXPSIGEHCFIA-UHFFFAOYSA-N 267.150 2.225 0 1 CEAF C[C@H]1CCCc2c1sc1c2CN2CC(=O)N=C2N1 27212732 MLWRXXHSLJJKDZ-ZETCQYMHSA-N 261.350 2.312 0 1 CEAF CCOCCc1c(C)n(C(=O)N2CCC(C)CC2)oc1=O 26842681 UBEJOTCLQMCMML-UHFFFAOYSA-N 296.367 2.029 0 1 CEAF COc1ccc(C2=NO[C@@H](c3noc(C)n3)C2)cc1F 42963897 ZRWBGDRAKBWCKO-GFCCVEGCSA-N 277.255 2.391 0 1 CEAF CN1[C@H]2CC[C@@H]1CC(O[P@](=O)(O)c1ccccc1)C2 98209613 DUXLOXDDMDLSLH-FUNVUKJBSA-N 281.292 2.139 0 1 CEAF in-vitro OCc1cn2c(c1CO)CS[C@@H]2c1ccccc1 95594442 HASMFZPAXBKLQJ-CQSZACIVSA-N 261.346 2.266 0 1 CEAF COC(=O)C[C@@]1(C2CC2)CC(=O)c2cc(C)cc(N)c2O1 587400775 SVGDHFMBSWVLOC-MRXNPFEDSA-N 289.331 2.254 0 1 CEAF O=C1C[C@H](COC2COC2)Oc2c1ccc1c2CCCC1 587536934 YXIOPKLSEAIBLZ-GFCCVEGCSA-N 288.343 2.315 0 1 CEAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCNC2 587597440 UNIHDXWGSGFTAB-PBHICJAKSA-N 297.310 2.086 0 1 CEAF Cc1c(F)cc(-c2nc3c(N)ncnc3[nH]2)cc1F 587133343 UICYBNBLNSZBIP-UHFFFAOYSA-N 261.235 2.189 0 1 CEAF NC(=O)c1cccc2nc([C@H]3C[C@@H]3C(F)(F)F)[nH]c12 587093674 PNAQEONJPQFYFS-BQBZGAKWSA-N 269.226 2.328 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(C1(C)COC1)O2 587411007 IKJVQZPMHUPQRJ-HNNXBMFYSA-N 261.321 2.338 0 1 CEAF COc1cc2c3c(c1)O[C@@]1(CC[C@H](C(=O)O)C1)[C@@H](C2)C3=O 587452331 SKFLAZQXIWADGC-LFZOIZTFSA-N 288.299 2.066 0 1 CEAF CC1=NN2C(=O)COc3ccc(Br)cc3[C@H]2C1 1857747164 OHYZDOLJLCJZGC-SNVBAGLBSA-N 295.136 2.491 0 1 CEAF COc1ccc(CN2C(=O)C(=O)c3ccccc3C2=O)cc1 13683136 UJBONJNKVPTSPR-UHFFFAOYSA-N 295.294 2.061 0 1 CEAF in-vivo CCc1c(OC)nc2nc(-c3cc(C)[nH]n3)cn2c1C 13822433 MLIGUULLKALVHX-UHFFFAOYSA-N 271.324 2.307 0 1 CEAF NCCC[C@@]1(C(=O)O)CCc2c(ncn2-c2ccccc2)C1 169306723 GBGNYJCWTUIJPT-QGZVFWFLSA-N 299.374 2.171 0 1 CEAF N=C(N)Nc1c(Cc2ccccc2)[nH]c2ncccc12 28713380 IYOARSBCDYYCQR-UHFFFAOYSA-N 265.320 2.459 0 1 CEAF O=c1cc(N2CCOCC2)occ1-c1ccccc1 101075398 YVGIGVQBLFWUKW-UHFFFAOYSA-N 257.289 2.143 0 1 CEAF O=C(N[C@H](Cc1ccccc1)C(=O)O)[C@H]1C[C@H]2CC[C@@H]1C2 29222153 DLJJMKFNJONCGD-LJISPDSOSA-N 287.359 2.235 0 1 CEAF NC[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1CN 26955623 YYHFVFRYTCDWEX-MRLCAUJQSA-N 264.372 2.427 0 1 CEAF COC(=O)c1c(C)nc2c(c1N)c1ccccc1n2C 29565590 XPNOAVSDZGSPNR-UHFFFAOYSA-N 269.304 2.404 0 1 CEAF C1CCN(CCCOc2nc3c(s2)CCOC3)CC1 64540805 CVLKZULUTDOOKP-UHFFFAOYSA-N 282.409 2.471 0 1 CEAF COc1cc(O)c2c(=O)oc3c(c2c1)[C@@H](C)CC3=O 29061119 WCUQVKQCPDVPRC-LURJTMIESA-N 260.245 2.197 0 1 CEAF Cc1ccc(-c2ccc(N3C[C@@H]4CN(C)C[C@@H]4C3)nn2)cc1 40974954 ZFRKBDUOOYBZKX-IYBDPMFKSA-N 294.402 2.450 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc(C(N)=O)c1)O2 587388597 FEOYCYTXIPYWKK-OAHLLOKOSA-N 296.326 2.383 0 1 CEAF O=C(O)c1cccc2nc([C@H](O)c3cccc(O)c3)[nH]c12 586893107 UEVWSWKBINTNFJ-CYBMUJFWSA-N 284.271 2.048 0 1 CEAF C[C@H](O)[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587612431 VIYJWWSZFWQRGU-LUFJJVMOSA-N 286.283 2.103 0 1 CEAF COCc1ccc([C@H]2NCCc3ccc(O)cc32)o1 963354287 VSBMJFLGLAXSNF-HNNXBMFYSA-N 259.305 2.367 0 1 CEAF Fc1cccc(-c2cn([C@@H]3CN4CCC3CC4)nn2)c1 220717922 TZWVPYLQJDFQHL-OAHLLOKOSA-N 272.327 2.351 0 1 CEAF CCCCCC[C@H]([C@H](C)O)n1cc2c(N)ncnc2n1 13671366 PSAZDCCGGKBZJY-CMPLNLGQSA-N 277.372 2.301 0 1 CEAF C/C=C/c1c(OC)nc2nc(-c3nnc(C)o3)cn2c1C 13822405 CWYKBSIMSGJOGU-AATRIKPKSA-N 285.307 2.438 0 1 CEAF CC(=C1[C@@H]2C=C[C@@H]1[C@@H]1C(=O)NC(=O)[C@H]12)c1ccccc1 169306735 FRLZAGNPTZJUDI-JURCDPSOSA-N 265.312 2.165 0 1 CEAF CC1(C)O[C@@H]2c3c(O)cccc3C(=O)C[C@@H]2C[C@H]1O 2356412115 IBCUBHKJUWDAGK-RGZBUGHASA-N 262.305 2.196 0 1 CEAF C[C@]12C(=O)N(Cc3ccccc3)C(=O)[C@H]1[C@@H]1C=C[C@@H]2C1 101055316 AONBZBLFDQWGFK-VMUDFCTBSA-N 267.328 2.384 0 1 CEAF CC1=CC(=O)N[P@@](=O)(Oc2ccc(Cl)cc2)N1 102643738 MQDHGUHGLZWJBB-KRWDZBQOSA-N 272.628 2.450 0 1 CEAF O=C(Nc1ccc(Cl)cc1)c1ccc2c(c1)no[n+]2[O-] 103288580 WJJCGMOFGGXETN-UHFFFAOYSA-N 289.678 2.367 0 1 CEAF CCOC(=O)Cc1ccccc1OCCn1ccnc1 29218766 CPOYHOVWARVWDY-UHFFFAOYSA-N 274.320 2.068 0 1 CEAF COc1cccnc1-c1ccc(F)c2c1O[C@H](CN)C2 67821264 DKFUALGYAQPHTG-VIFPVBQESA-N 274.295 2.159 0 1 CEAF O=C(O)c1cc(Br)c(O)c2ncccc12 64600148 NCGITIDPOVHSIP-UHFFFAOYSA-N 268.066 2.401 0 1 CEAF CC1=CC[C@H](O)[C@]2(C)CC[C@H]3[C@H](O[C@@H](O)[C@H]3C)[C@@H]12 2356493539 WNBYOVKINUXYPK-QPXLLFJUSA-N 252.354 2.083 0 1 CEAF CCOC(=O)c1c(Cl)c2cccnc2n(CC)c1=O 26380923 UJLBIJMOVYDTBF-UHFFFAOYSA-N 280.711 2.247 0 1 CEAF CC1(C)CC[C@H](O)[C@](C)(O)[C@@]12CC=C(CO)CC2 2356509397 NRESOMIXBWWFID-AEGPPILISA-N 254.370 2.007 0 1 CEAF CC1=C[C@@]23CC(C)(C)C[C@]2(O)[C@@H](C)CC[C@@]1(O)O3 2356574724 LDXLZXLUTNJIJZ-OADPDTJPSA-N 252.354 2.371 0 1 CEAF COc1ccc(-c2cc(NC(N)=O)c(C(N)=O)s2)cc1 34040498 PYQXCBITORSUDH-UHFFFAOYSA-N 291.332 2.013 0 1 CEAF Cc1ccc(Cc2noc(CCc3n[nH]c(C)n3)n2)cc1 32593058 FKPWOIGJMDHHQI-UHFFFAOYSA-N 283.335 2.181 0 1 CEAF Cc1c(CC(=O)O)c2cccnc2n1Cc1cccnc1 96285989 OKOQYCPONCZDCX-UHFFFAOYSA-N 281.315 2.415 0 1 CEAF O=C(OC[C@H]1[C@@H]2CCCCN2CC[C@H]1O)c1ccccc1 257427728 GPGRTALYVPJSHH-HRCADAONSA-N 289.375 2.079 0 1 CEAF CC[C@H]1N(CC2CC2)CCC[C@]12CCC(=O)N2CCOC 299843536 TWXCPHVIGWLQLZ-WBVHZDCISA-N 294.439 2.278 0 1 CEAF NCCOCc1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587245813 YODOTQZSDRNKDP-UHFFFAOYSA-N 277.221 2.196 0 1 CEAF COc1cccc(Cc2nc3c(N)ccnc3[nH]2)c1 587930550 HWZAMJMJJBBBOC-UHFFFAOYSA-N 254.293 2.140 0 1 CEAF CCCCNC(=O)n1ncc2ccc(Cl)cc2c1=O 587652800 KTFUQFCPRFUSCG-UHFFFAOYSA-N 279.727 2.408 0 1 CEAF COc1ccc2nc(-c3nc4c(O)ncnc4[nH]3)sc2c1 587034133 DLLHWUNENRDMMH-UHFFFAOYSA-N 299.315 2.344 0 1 CEAF COc1cc2c3c(c1)O[C@](C)(c1nccnc1C)[C@@H](C2)C3=O 587435855 LIKIVLAFTQERNE-SJCJKPOMSA-N 296.326 2.456 0 1 CEAF CC[C@H](O)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 586900395 JCJACRXAIDKJPB-JTQLQIEISA-N 299.334 2.066 0 1 CEAF COc1c(F)ccc(-c2nc3nc(Cl)c[nH]c-3n2)c1N 587133323 OGJFHLMUFAQGKL-UHFFFAOYSA-N 293.689 2.355 0 1 CEAF O[C@H](c1nc2cncnc2[nH]1)c1ccccc1Cl 587058996 KPSMGFCKBKOZNW-JTQLQIEISA-N 260.684 2.088 0 1 CEAF C[C@H](CCc1nc2ccc([C@H](N)N=O)cc2[nH]1)CC(=O)O 587963033 MZVOJMUWPPRTLH-XLKFXECMSA-N 290.323 2.330 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)([C@H]1CCCNC1)[C@@H](C2)C3=O 587439727 MSYAXMXMMIVIKH-BNLOLNQZSA-N 287.359 2.201 0 1 CEAF Nc1ccc(-c2cc(=O)c3c(O)ccc(N)c3o2)cc1 13738759 NHSMVSTXNNRRAC-UHFFFAOYSA-N 268.272 2.330 0 1 CEAF O=C1N(c2ccccc2)c2nc[nH]c(=O)c2C12CCCC2 13756621 NOYXOIBZIDBUHM-UHFFFAOYSA-N 281.315 2.260 0 1 CEAF COc1ccc2cccc([C@@H](CO)CNC(C)=O)c2c1 13781757 ACRFALLEPRLOAU-CYBMUJFWSA-N 273.332 2.060 0 1 CEAF CC1=C2C[C@@]3(C)[C@H](CCC[C@H]3C)[C@H](O)[C@@H]2OC1=O 2356349457 FRKSUZNYGQQZCP-AHOLTJJISA-N 250.338 2.435 0 1 CEAF COc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1N 8581988 JDOVRLNHIYWZKZ-UHFFFAOYSA-N 298.350 2.247 0 1 CEAF O=C(O)c1cc(Br)ccc1N[C@@H]1CCCNC1 58632126 DFYNENBDVWMLFE-SECBINFHSA-N 299.168 2.311 0 1 CEAF in-vitro CNc1cc(N(Cc2ccccc2)C(C)=O)ncn1 29221664 GXDDCOXGIFHCNR-UHFFFAOYSA-N 256.309 2.071 0 1 CEAF CN1C(=O)[C@H](Cc2csc3ccccc23)NC1=S 28526064 HKMVUZHIIRMHBU-JTQLQIEISA-N 276.386 2.159 0 1 CEAF CCOC(=O)c1[nH]nc2c(O)c3ccccc3c(O)c12 28475018 ZVBDQYPTAGWXLK-UHFFFAOYSA-N 272.260 2.304 0 1 CEAF COc1cc([C@@H](C)/C=C(/C)CC(=O)O)oc(=O)c1C 31160451 MWTVGWBTYVLIJJ-RDOCRHDPSA-N 266.293 2.481 0 1 CEAF COc1c(O)cc2c3c1-c1ccccc1C[C@@H]3NC2=O 40393785 GZIYWFFLHNNYCO-NSHDSACASA-N 267.284 2.408 0 1 CEAF NC1=N[C@@H](CCc2cc(C(F)(F)F)ccc2F)CO1 149272010 HJUCCCOOZQPCOG-VIFPVBQESA-N 276.233 2.491 0 1 CEAF OC[C@@H]1C[C@H]2C[C@H]1C[C@H]2n1cnc2c(Cl)ncnc21 253867340 YLILFFRSLIZQTA-QCLAVDOMSA-N 278.743 2.059 0 1 CEAF N=c1ccc(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)c[nH]1 587873447 FRCIIETZWHUMJT-UHFFFAOYSA-N 296.261 2.291 0 1 CEAF CC(=O)c1ccc2nc(-c3nnn(C)c3C(F)F)[nH]c2c1 587127990 DPAPNISVRYAFNF-UHFFFAOYSA-N 291.261 2.499 0 1 CEAF Oc1ccc(C2(c3nc4ccnc(O)c4[nH]3)CC2)cc1 586898329 GUXSCXNANHFXDU-UHFFFAOYSA-N 267.288 2.449 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCN[C@@H](C)C1)O2 587398064 AHPBSCWLJJZODD-ZUZCIYMTSA-N 260.337 2.053 0 1 CEAF Cc1ccc([C@@H](C)[C@@H](O)c2nc3ncc[nH]c-3n2)cc1 586890151 NLVNMSZZPQKQPI-ZYHUDNBSSA-N 268.320 2.450 0 1 CEAF CCS(=O)(=O)Cc1cc2c3c(cccc3n1)CC2 587216708 KJXPFYNAIBQGQC-UHFFFAOYSA-N 261.346 2.268 0 1 CEAF O=C(Nc1ccccc1Cl)c1nc2ncc[nH]c-2n1 587060282 JRENZRPBBKXHEP-UHFFFAOYSA-N 273.683 2.210 0 1 CEAF Nc1ccc(/C=C\c2nc3c(N)ccnc3[nH]2)cc1 587252049 RMMPJCHNWXMFLT-UTCJRWHESA-N 251.293 2.293 0 1 CEAF CCOC[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587439601 BTTNDVCKWNPSJU-IAQYHMDHSA-N 262.305 2.238 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)C[C@H]3c1ccc(F)cc1 587369720 OCWQGSOSGHUZIM-VIFPVBQESA-N 283.262 2.263 0 1 CEAF COC[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587590956 DSOWUPHVQGUQJR-UONOGXRCSA-N 286.283 2.369 0 1 CEAF O[C@]12C[C@H]3[C@H]4[C@@H]5C[C@H]6[C@@H]([C@H](NCc7ccccc7)[C@H]1[C@H]3[C@@H]46)[C@H]52 169362911 AHNAXRVAXYZGBG-NISXGZGBSA-N 293.410 2.284 0 1 CEAF COc1ccc(C(=O)O[C@@H]2C[C@@H]3CCC[C@@H]2N3C)cc1 169370365 VZTTVKVJXPYGQK-AEGPPILISA-N 275.348 2.477 0 1 CEAF CC1=CCC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CN(C)C)[C@@H]2CC1 253652047 UJNSFDHVIBGEJZ-WNZSCWOMSA-N 293.407 2.384 0 1 CEAF OC[C@H]1CC[C@@H](n2cnc3c(NC4CCC4)ccnc32)O1 27329259 TXRHPOLPRXMXES-YPMHNXCESA-N 288.351 2.066 0 1 CEAF C[C@@H]1C(=O)O[C@H]2[C@@H]1CC[C@@H](C)C1=CC[C@@H](O)[C@]12C 2356530994 NSXOJVHAIMBONL-VFLIMBISSA-N 250.338 2.291 0 1 CEAF Cc1ccc(-c2cc(C)cc(C(=O)Nc3nnn[nH]3)n2)cc1 29315203 FETPAGVKNGXRSR-UHFFFAOYSA-N 294.318 2.131 0 1 CEAF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@](C)(O)[C@@]2(O)CO 2356696502 BYRITOMZXUTYAC-REBRKWNGSA-N 256.386 2.087 0 1 CEAF CC(=O)O[C@H](C)Cc1cc(=O)c2c(C)cc(O)cc2o1 2356760455 LDQKKYPGWOLQIZ-SECBINFHSA-N 276.288 2.301 0 1 CEAF CN(C)C(=O)Oc1cccc([C@@H](O)CNC2CCCC2)c1 1911573384 WAQUSBUSOADHEY-HNNXBMFYSA-N 292.379 2.313 0 1 CEAF CCSc1nc(C(=O)c2ccccc2)cc(=O)[nH]1 40584287 PHQMQHLYGGUSIF-UHFFFAOYSA-N 260.318 2.113 0 1 CEAF O=C(CNc1ccccc1)Nc1cc(O)ccc1O 299828737 HBRBQLQQRPEFNT-UHFFFAOYSA-N 258.277 2.148 0 1 CEAF Cc1c(Cl)ccc2nc([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c12 587970674 MHZRPFBZAMOJGD-PSVAKVPMSA-N 294.694 2.024 0 1 CEAF O=C(Cc1ccc(Cl)cc1)c1nc2cnncc2[nH]1 587070170 GOGSIMKVRLFREN-UHFFFAOYSA-N 272.695 2.432 0 1 CEAF COC(=O)c1ccc2[nH]c(-c3ccc(N(C)C)cn3)nc2c1 587195262 SNQZOTIUPONZME-UHFFFAOYSA-N 296.330 2.478 0 1 CEAF FC1(F)Oc2cc3nc([C@@H]4CCOC4)[nH]c3cc2O1 586911602 JGTRWFIMHUBHRD-ZCFIWIBFSA-N 268.219 2.388 0 1 CEAF Nc1ncnc2[nH]c(CCc3cc4ccccc4o3)nc12 586908535 RUEDIYVCCPXNAR-UHFFFAOYSA-N 279.303 2.467 0 1 CEAF CS(=O)(=O)/C=C/c1nc2ccc(Cl)cc2[nH]1 586922606 BADSWQVONVDGRQ-SNAWJCMRSA-N 256.714 2.232 0 1 CEAF O=C1CCc2cc(/C=C/Cn3ccnc3)ccc2N1 595910 BTZUCPGQSOUNML-OWOJBTEDSA-N 253.305 2.481 0 1 CEAF N=C1NC[C@H](Cc2ccccc2)N1CCc1cccnc1 1772644780 RRTYZXWHZUPMBN-INIZCTEOSA-N 280.375 2.075 0 1 CEAF CN[C@H](C)COc1cnc(Cl)c(Br)c1 13819681 PMTKLZBUCZJXSN-ZCFIWIBFSA-N 279.565 2.484 0 1 CEAF Nc1nc(N)c2nc(-c3ccc4ccccc4c3)[nH]c2n1 5975058 YRISPDBQPSSHOF-UHFFFAOYSA-N 276.303 2.338 0 1 CEAF COc1cccc(C2(O)CCN(C(=O)C(C)C)CC2)c1 1347861 GTHRGRIGICICHO-UHFFFAOYSA-N 277.364 2.161 0 3 CEAF COC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)OC 7992799 RBMLINUVZGGVIR-WBMJQRKESA-N 289.331 2.168 0 3 CEAF CC(C)c1cccc(OCCOCCN2CCNCC2)c1 22577152 XKGXXAQJPPWBRX-UHFFFAOYSA-N 292.423 2.111 0 1 CEAF CCCSc1nc(=O)cc(O)n1-c1ccccc1 136569949 RMPJZAQZQAWYSZ-UHFFFAOYSA-N 262.334 2.440 0 1 CEAF O=c1cc([C@@H]2CCN[C@H](Cc3ccccc3)C2)o[nH]1 114145707 LNFPEBXLWIXQLF-CHWSQXEVSA-N 258.321 2.046 0 1 CEAF CC(C)OC(=O)C[C@H]1CC(c2ccc(O)cc2)=NO1 34633604 AVEDXWAYCCIJLX-GFCCVEGCSA-N 263.293 2.227 0 1 CEAF CCC[C@H](N)[P@](=O)(O)C(=S)NCc1ccccc1 49070592 HVZCJVBUGWIYGO-LLVKDONJSA-N 286.337 2.416 0 1 CEAF NC(=O)CCNc1nccc2[nH]c3ccccc3c12 40829417 JSZGHFVTRYNBPJ-UHFFFAOYSA-N 254.293 2.003 0 1 CEAF COc1cc2c(C)cc3c(c2cc1OC)C(=O)NC3=O 45284575 DVMFNLSFJGRPMS-UHFFFAOYSA-N 271.272 2.049 0 1 CEAF C=C(C(=O)O[C@H]1C[C@H]2CC(=O)[C@@H](C1)N2C)c1ccccc1 238779769 FBYPJYWQMKFLTQ-SOUVJXGZSA-N 285.343 2.047 0 1 CEAF C[C@@H](Oc1nc(C2CC2)cc2ncccc12)[C@H]1CNC(=O)C1 141966283 PGNMRUSSCVWOOL-ZYHUDNBSSA-N 297.358 2.411 0 1 CEAF O[C@@H]1CN([C@@H]2CCCC[C@@H]2O)CC[C@H]1c1ccccc1 253634066 AEJPSRCZMAVQAQ-VVLHAWIVSA-N 275.392 2.140 0 1 CEAF CCCCc1ccc([B@@-]2(c3ccccc3)NCCO2)cc1 261167877 SHJPDUFPUJKSSW-IBGZPJMESA-N 280.200 2.205 0 1 CEAF COc1ccc([C@H](O)[C@@H](C)c2nc3cnncc3[nH]2)cc1 587934033 AEOZCVGVGKQZDX-YMTOWFKASA-N 284.319 2.199 0 1 CEAF CN(C)CCOc1ccc2nc(CC3CC3)[nH]c2c1 587959487 NSUUVPDKLNGHRH-UHFFFAOYSA-N 259.353 2.456 0 1 CEAF FC(F)(F)Oc1cccc2nc(CC3OCCO3)[nH]c12 586907633 HUAZLMJISBLSGV-UHFFFAOYSA-N 288.225 2.377 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cn(C)cn1)O2 587390761 NUIHIOKBJXUGSJ-CYBMUJFWSA-N 257.293 2.017 0 1 CEAF N=c1[nH]cncc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587511712 RRULQPPDXMVNOL-HNNXBMFYSA-N 295.342 2.474 0 1 CEAF O=C(O)c1cnn2c1NC(=C1CC1)C=C2C(F)(F)F 957615351 VVJFYWKFLXRCMW-UHFFFAOYSA-N 271.198 2.458 0 1 CEAF CC(C)NC(=S)NN/C=C1\C=Nc2ccccc21 13119058 YDYHSSGTQXGSGQ-CSKARUKUSA-N 260.366 2.121 0 3 CEAF Cc1ccc([C@@H](O)Cc2ccnc(NC(N)=O)c2)cc1 167326820 YJAJWCFQTMCXQQ-ZDUSSCGKSA-N 271.320 2.157 0 1 CEAF c1ccc(N=c2[nH]c(=Nc3cn[nH]c3)[nH]c3[nH]ccc23)cc1 1857550287 RQGUXGVYHZNCNK-UHFFFAOYSA-N 291.318 2.012 0 1 CEAF N[C@@H](CCCCCSc1ccccc1O)C(=O)O 26021303 PXBCENOUTJGPSD-JTQLQIEISA-N 269.366 2.457 0 1 CEAF CCCN(CCC)[C@@H]1Cc2cccc3ncc(=O)n(c23)C1 3788027 ZUNQTXSGJHYWAG-CQSZACIVSA-N 285.391 2.443 0 1 CEAF COC(=O)C[C@@H]1CCCN1CCC/C=C1\C=C(C)C(=O)O1 58574802 NJJCMBJNEBNBQQ-PZMUVPOTSA-N 293.363 2.181 0 1 CEAF CCOC(=O)c1nc(Nc2ccccn2)c2c(C)noc2n1 21645906 ONGPLSBAIBQQCQ-UHFFFAOYSA-N 299.290 2.242 0 1 CEAF COc1ccc2[nH]c3c(c2c1)[C@H]1CCN(C1)[C@@H]3C(=O)O 28948219 YRWZXBDQPAUWNA-RTHLEPHNSA-N 272.304 2.105 0 1 CEAF O=C1C[C@H]2[C@@H]3C(=O)C[C@H](c4ccccc4)O[C@H]3C=C[C@@H]2O1 2356603900 OQUOFUKUVBXLGA-YNIRGQLTSA-N 284.311 2.203 0 1 CEAF C[C@@H]1[C@H]2CC[C@@]1(C)O[C@@]2(C)CC[C@@H](O)C(C)(C)O 2356627692 RZJPJRLNBRMDTP-FWZIUSJTSA-N 256.386 2.492 0 1 CEAF COc1ccc([C@H](O)c2coc(SC)n2)cc1 40874711 ZDBMSJYECURQRC-NSHDSACASA-N 251.307 2.487 0 1 CEAF CCCC[C@H](N)[P@](=O)(O)[C@H](O)c1ccc(O)cc1 49068403 HSGZISNBYGKULH-NEPJUHHUSA-N 273.269 2.129 0 1 CEAF CN(C)C(=O)OCC[C@@H](COc1ccc(F)cc1)N(C)C 473086099 GYGPLTDRQGXSGE-ZDUSSCGKSA-N 298.358 2.223 0 1 CEAF COc1cc2nc([C@H](N)Cc3cscn3)[nH]c2cc1F 587028911 BHCWJQNTRXNGIO-SECBINFHSA-N 292.339 2.410 0 1 CEAF N[C@H](c1nc2ccc(CO)cc2[nH]1)c1ccc(F)cc1F 587149464 GRXJTUZMEGQQBU-AWEZNQCLSA-N 289.285 2.382 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCOCC1)O2 587413552 RUMNEIBSSJVZLB-OAHLLOKOSA-N 261.321 2.482 0 1 CEAF CC(C)[C@](C)(O)c1nc2ccc(OCCN(C)C)cc2[nH]1 586886306 FOTGUOIDJUQWLA-INIZCTEOSA-N 291.395 2.367 0 1 CEAF Nc1ncc(Cl)nc1-c1nc2cc(Cl)cnc2[nH]1 587086769 LQHSWSCQPQCXMJ-UHFFFAOYSA-N 281.106 2.304 0 1 CEAF N=c1cc2nc(-c3csc4c3CCOC4)[nH]c2c[nH]1 587031273 CLFHHVQOOJIYGP-UHFFFAOYSA-N 272.333 2.172 0 1 CEAF Cc1ccc2c(ccc3nc(CC(=O)N(C)C)[nH]c32)n1 587197341 NMVPQVCYUDXFQZ-UHFFFAOYSA-N 268.320 2.050 0 1 CEAF CCOC(=O)c1cc2c3ccc(Cl)cc3nc(O)n2n1 13472573 POHHAHKKMVNUPA-UHFFFAOYSA-N 291.694 2.418 0 1 CEAF O=C1C[C@@H]2C[C@H](OC(=O)c3ccccc3)C=C[C@@H]2O1 14594215 GUAAVFCFGIYUNB-XQQFMLRXSA-N 258.273 2.104 0 1 CEAF biogenic,in-vitro O=C(/C=C\c1ccccc1)NC[C@@H](O)c1ccc(O)cc1 14616909 CWMOJJSULWWJSO-BDJZEXMMSA-N 283.327 2.255 0 1 CEAF endogenous,in-man COc1ccc([C@H]2COc3cc(O)ccc3C2=O)cc1O 14811621 YGHJHKYZTVTYQW-GFCCVEGCSA-N 286.283 2.465 0 1 CEAF endogenous,in-man CO[C@H]1CC[C@@H]2[C@@H]3Cc4cccc5c4[C@@]2(CCN3C)[C@@H]1O5 169693041 TVKLAUXNUZFODG-ZFOGPFJYSA-N 285.387 2.371 0 1 CEAF C[C@H]1[C@@H](O)C(C)(C)C(=O)N1c1ccc(C#N)c(Cl)c1 202906424 RAPWOVFIXOTCEX-QPUJVOFHSA-N 278.739 2.334 0 1 CEAF Cc1nc2c(nnn2-c2ccccc2)c2nc(O)ccc12 1857569237 CEUOAZSCIPGFAA-UHFFFAOYSA-N 277.287 2.378 0 1 CEAF C[C@@H]1C[C@@H]2[C@@H]3CCCN[C@]3(C1)c1ccc(O)nc1[C@@H]2O 2356413844 BFDHEKFEPMAOLG-KUTPLIDGSA-N 274.364 2.075 0 1 CEAF C[C@]1(O)CC[C@H]2[C@@H]3C(=O)CCO[C@@]3(C)C=C[C@@H]2C1 2356325504 YBLKAJOTCRDLGS-YXRJLALLSA-N 250.338 2.088 0 1 CEAF CCC(=O)[C@@]1(C)C(=O)c2c1ccc(C)c2OC(C)=O 103218324 DILARCNLBXHZHH-HNNXBMFYSA-N 260.289 2.353 0 1 CEAF CN1[C@H]2CC[C@H]1CC(NC(=O)Nc1ccccc1O)C2 100809011 FBBOAEGFWFKPED-RYUDHWBXSA-N 275.352 2.139 0 1 CEAF CC(C)(C)n1nc(Cc2cccc(O)c2)c2c(N)ncnc21 29050722 QMAIQPBRCNEJAT-UHFFFAOYSA-N 297.362 2.460 0 1 CEAF in-vivo O=C(O)CCCC[C@H]1C[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2CO1 26389207 OXRGSSRIZBRFRD-IEECTRCBSA-N 254.326 2.214 0 1 CEAF CC(=O)O[C@@H]1[C@@H]2[C@H]([C@@H]3[C@@H]1C3(C)C)[C@](C)(O)CCC[C@@]2(C)O 2356721492 GMVSBFBQBSROPT-DGOCBVHBSA-N 296.407 2.122 0 1 CEAF CC(=O)[C@]1(C)C(C)=C[C@H](O)[C@@H]2C[C@@](C)(O)CC[C@H]21 2356774060 PSPJTNLAMKKYRC-MRLBHPIUSA-N 252.354 2.070 0 1 CEAF Cc1cccc2c1[C@H]([C@@H]1O[C@@H](C(C)(C)O)CC1=O)CC2=O 2356846249 OLONMMAPRZGVJY-XFJVYGCCSA-N 288.343 2.163 0 1 CEAF COC(=O)Cc1ccc2c(c1)[C@@H](O)c1ccccc1CO2 39207936 DNFLQFWPFNHQBK-KRWDZBQOSA-N 284.311 2.376 0 1 CEAF CC(C)c1nc2nc(N3CCCC3)ccc2[nH]c1=O 82231491 CKOZZOXPVSZNJJ-UHFFFAOYSA-N 258.325 2.042 0 1 CEAF c1ccc([C@@H]2NNCc3nc4ccccc4n32)cc1 84669270 ROHQQFJJWWBBAJ-OAHLLOKOSA-N 250.305 2.191 0 1 CEAF N=C(N)c1ccc(-c2cc3cc(C(=N)N)cc(O)c3o2)cc1 40980640 WCQSALKAVARESC-UHFFFAOYSA-N 294.314 2.374 0 1 CEAF CCCCOC(=O)COC(=O)c1csc(CC)n1 82075069 GBMQBQZKEDCVHK-UHFFFAOYSA-N 271.338 2.206 0 1 CEAF CN1CCc2nc(OCc3cccc(F)c3)ccc2C1=O 142334561 LOUXXOYMFJYEIH-UHFFFAOYSA-N 286.306 2.428 0 1 CEAF c1cc(Nc2ccnc3ccnn23)c2c(c1)OCCO2 299865361 NNIGMLLIMOCYGG-UHFFFAOYSA-N 268.276 2.244 0 1 CEAF COC(=O)c1ccnc2[nH]c(CCc3cccc(O)c3)nc12 586895834 BHYAPYHRHMKENC-UHFFFAOYSA-N 297.314 2.235 0 1 CEAF N=c1[nH]cc2nc([C@@H]3C[C@]34CCc3ccccc34)nc-2[nH]1 586891110 SNHDXHVDCROLAH-ZBEGNZNMSA-N 277.331 2.089 0 1 CEAF N=c1cc2nc([C@](F)(Cl)C(F)(F)F)[nH]c2c[nH]1 587089441 DGDIBXMHQHQTIR-SSDOTTSWSA-N 268.601 2.294 0 1 CEAF C[C@@H](Cc1nc2cc3c(cc2[nH]1)OCCCO3)N(C)C 587189563 CSTIYPNFQXJUQE-JTQLQIEISA-N 275.352 2.217 0 1 CEAF Fc1ncc(OC[C@@H]2CCN2)cc1-c1cccnc1 13560800 XOYXAMSZYGJXCQ-NSHDSACASA-N 259.284 2.023 0 1 CEAF CC(C)Cc1ccc([C@@H](C)C(=O)NCCCN)cc1 13646136 ODOWPKIXAANQJK-CYBMUJFWSA-N 262.397 2.454 0 1 CEAF CC1=C2C[C@@]3(C)[C@H](C)[C@@H](O)CC[C@@H]3C[C@@H]2OC1=O 14450714 CIYRSZQQVYGESH-RPCGMBGBSA-N 250.338 2.435 0 1 CEAF endogenous,in-man COC(=O)[C@@H](Cc1ccccc1)NOCc1ccccc1 14503083 LDORSMVDGDBXBS-MRXNPFEDSA-N 285.343 2.492 0 1 CEAF O=C(Nc1cc[nH]n1)Nc1cccc2c1[C@@H]1CCCN1C2=O 14945515 YJZMVKNIYBWAKD-NSHDSACASA-N 297.318 2.344 0 1 CEAF CCC(=O)NCC[C@H]1CCc2ccc3c(c21)OCO3 13491274 KGMDYPVRAGTEHR-LLVKDONJSA-N 261.321 2.361 0 1 CEAF CC(C)=C1C(=O)Nc2cc(C[C@H](O)C(C)(C)O)ccc21 2356341279 KMOAZNJTMYDDGX-ZDUSSCGKSA-N 275.348 2.106 0 1 CEAF O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc2c(c1)CCC2 101837431 OIGLKLBQKFGQRG-DARAHFNDSA-N 279.339 2.487 0 3 CEAF C[C@H](SCC(=O)N[C@@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2)C(=O)O 101640081 BPHXMMWGYIRNTF-HGCLJGPKSA-N 285.409 2.134 0 1 CEAF O=C1CCC(c2ccc3c(c2)C2(CCCC2)C(=O)N3)=NN1 27894679 VHKBUJPYWXGMQD-UHFFFAOYSA-N 283.331 2.065 0 1 CEAF Cn1c(-c2cccc3ccccc23)nnc1[S@@](C)=O 28759067 ATYNQGORLCAVMG-IBGZPJMESA-N 271.345 2.373 0 1 CEAF Cc1c(NC2CC2)nc(C2CC2)nc1N1CCOCC1 38143365 IUQXHCUZLUWKGE-UHFFFAOYSA-N 274.368 2.073 0 1 CEAF COc1ccc2[nH]c3c(c2c1)[C@@H]1CCN(C1)[C@@H]3C(=O)O 34804535 YRWZXBDQPAUWNA-CLAHSXSESA-N 272.304 2.105 0 1 CEAF O=C(O)[C@H]1CCN(c2cccc(OC(F)(F)F)c2)C1 1911577810 IGPVHFWHBQZNCW-QMMMGPOBSA-N 275.226 2.496 0 1 CEAF CN(CCO)c1cc(Oc2cccc3cccnc23)ncn1 82067765 FSQIOWQVGREBLU-UHFFFAOYSA-N 296.330 2.246 0 1 CEAF COc1ccc2c(c1)O[C@@]1(OC(=O)c3ccccc31)C2=O 95588543 IFGFBBFCCGBSOQ-INIZCTEOSA-N 282.251 2.294 0 1 CEAF NCCC[C@@H](Cc1cn([C@H]2C[C@H]3CC[C@H]2C3)cn1)C(=O)O 261138886 MSFPTFZXHMPOFF-ABHRYQDASA-N 291.395 2.226 0 1 CEAF CCc1ncc(Cc2csc(CCO)c2C)c(N)n1 653895002 HZKFRZPFRKYNHF-UHFFFAOYSA-N 277.393 2.117 0 1 CEAF CC[C@@H](C)[C@]1(C(=O)O)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587447305 POMNHWSERGLEAU-USXXWEHASA-N 290.315 2.312 0 1 CEAF COc1cc2c3c(c1)O[C@@]1(CCN4CCC[C@H]41)[C@@H](C2)C3=O 587437098 DCANNFHUPNXAFP-JDFRZJQESA-N 285.343 2.050 0 1 CEAF COc1nc([C@@H]2NCCc3c(C(=O)O)cccc32)cs1 963133912 USXHUOUZNPYIIH-GFCCVEGCSA-N 290.344 2.085 0 1 CEAF COc1ccc2c(c1)/C(=N/N1CCCCC1)C(O)=N2 10825808 OVELLXROARQHJT-UHFFFAOYSA-N 259.309 2.487 0 1 CEAF NC(=O)C1=CN(Cc2ccccc2)C(=CN=O)C=C1 1857622312 XNYWTMBGDIUXJM-UHFFFAOYSA-N 255.277 2.035 0 1 CEAF Cn1c(=O)c2nc(-c3ccccc3)nn2c2ccccc21 13677408 LBEUNKXGRPZDQP-UHFFFAOYSA-N 276.299 2.248 0 1 CEAF Nc1nc2c(CC3C4CC5CC(C4)CC3C5)c[nH]c2c(=O)[nH]1 13831885 TUTCAVGXGSYOJT-UHFFFAOYSA-N 298.390 2.448 0 1 CEAF CCN(CC)C(=O)Cn1c(C)cc2ccccc2c1=O 211939 QRGQXZWJSGGWEM-UHFFFAOYSA-N 272.348 2.178 0 1 CEAF O=c1c2c[nH]nc2nc(S)n1-c1ccc(F)c(Cl)c1 215849 GUOBBIMFOHFLQX-UHFFFAOYSA-N 296.714 2.190 0 1 CEAF Cc1c(O)cc2c(C)c([C@@H](C)[C@@H](C)O)oc(=O)c2c1O 2356335429 ZOQIEVVEKPXOGV-IMTBSYHQSA-N 278.304 2.305 0 1 CEAF O=C1c2ncccc2[C@@]2(c3ccccc3)SCCN12 6582036 NRAUIUFAYMBCNY-OAHLLOKOSA-N 268.341 2.485 0 1 CEAF C[C@]12CO[C@@](C)(O1)[C@]13C[C@H]2CC[C@@]1(C)CC[C@@H]3O 100776091 LKEZYVLTHMLNIH-GHRCFYLDSA-N 252.354 2.469 0 1 CEAF endogenous,in-man CC(C)c1[nH]n(C)c2nc(-c3nn(C)cc3Cl)nc1-2 103591394 BHRYLWNSKGFKRZ-UHFFFAOYSA-N 278.747 2.425 0 1 CEAF O=c1[nH]c2ccccc2cc1-c1nnn(-c2ccccc2)n1 61688128 GAFSLGIDBDOXSL-UHFFFAOYSA-N 289.298 2.171 0 1 CEAF Fc1ccc([C@]2(CNCC(F)F)CCOC2)cc1 23505024 UAAQEVHNWHVYBZ-ZDUSSCGKSA-N 259.271 2.339 0 1 CEAF Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCNC[C@H]1F 95576724 LLIVYAMDALVWBN-ZYHUDNBSSA-N 273.315 2.094 0 1 CEAF COc1cc([C@H]2OC[C@@H]3COC[C@@H]32)cc(OC)c1OC 238782574 UVZSIXCKTWPZPS-COPLHBTASA-N 280.320 2.046 0 1 CEAF C[C@@]12CCC[C@@H](O)[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@](O)(CO)C3 95909502 BMOGLKGVEPTWEO-LWUSAIQQSA-N 294.435 2.477 0 1 CEAF biogenic,in-vitro CN1Cc2cc(O)ccc2N(C)[C@H]1c1cccnc1 653722896 QNFZYGQNVRUCFO-HNNXBMFYSA-N 255.321 2.368 0 1 CEAF N=c1cc2nc(/C=C/c3ccc(N)cc3)[nH]c2c[nH]1 587251485 FYWZKMWHNWQRCP-ZZXKWVIFSA-N 251.293 2.123 0 1 CEAF CCOc1cc(-c2cccc(F)c2)nn1C[C@@H](C)O 587871245 DEYVDIAUNVDGJE-SNVBAGLBSA-N 264.300 2.469 0 1 CEAF C[C@@H]1C(=O)CC[C@H]1Cc1nc2ccc(CCO)cc2[nH]1 587963282 MGZCBUDJIYYGKU-JQWIXIFHSA-N 272.348 2.255 0 1 CEAF C=COC(=O)CCCNC(=O)OCc1ccccc1 169336849 VKFKBGPNCKHTFV-UHFFFAOYSA-N 263.293 2.380 0 1 CEAF CCN1CC(CO)=C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 169343079 YOTFCLNNTOINOV-GDBMZVCRSA-N 268.360 2.430 0 1 CEAF Cc1c(F)ccc2c1[C@@](Cc1ccco1)(C(=O)O)NCC2 962096859 ZZPZKSCTSKBUPW-INIZCTEOSA-N 289.306 2.395 0 1 CEAF O=C(O)c1cccc2c1CCN[C@@H]2c1cccc(O)c1F 963129933 HFIRWBQJEOMRLZ-HNNXBMFYSA-N 287.290 2.465 0 1 CEAF Oc1ccc2c(c1)O[C@H](CNCc1ccco1)CC2 12355977 VGDCLOXHDNBUQX-AWEZNQCLSA-N 259.305 2.469 0 1 CEAF COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc(F)cc1)N2 2530685 HQXXRDHSJOKBAP-MQYQWHSLSA-N 263.312 2.223 0 1 CEAF CN(C)c1cccc2cc(S(=O)(=O)O)ccc12 6388560 VENHBDIMAAXWKI-UHFFFAOYSA-N 251.307 2.153 0 1 CEAF in-vivo N[C@H](CC(=O)Nc1ccc(-c2ccccc2)cc1)C(=O)O 28528694 OEGSIJJVVACMDC-CQSZACIVSA-N 284.315 2.094 0 1 CEAF CN1C(=O)[C@H](C(=O)Nc2ccccc2)c2ccccc21 104685129 YSWIKZFIFHWDCV-AWEZNQCLSA-N 266.300 2.385 0 1 CEAF C[C@@H]1CCC[C@]2(C)C[C@@H]3OC(=O)[C@@](C)(O)[C@H]3C=C12 2356421782 SYAJBOVYQHMITJ-ONAWRNRTSA-N 250.338 2.435 0 1 CEAF CN1C[C@H]2CN(C3CCCCC3)CCN2C(C)(C)C1 2356730497 MBIZTNAYXGLTLO-HNNXBMFYSA-N 265.445 2.029 0 1 CEAF Fc1ccc([C@H]([C@@H]2Cc3ccccc3O2)n2cnnn2)cc1 26186405 PDOGIGFHXSTRLH-JKSUJKDBSA-N 296.305 2.405 0 1 CEAF CC(=O)Oc1cccc(Cc2n[nH]c(=O)c3ccccc23)c1 28522900 YAPWIIJGUPEETK-UHFFFAOYSA-N 294.310 2.439 0 1 CEAF Cn1cc(-c2ccc3c(c2)C(=O)NC3)c(-c2ccncc2)n1 40974539 MFVKGUYNVWKEKE-UHFFFAOYSA-N 290.326 2.393 0 1 CEAF COc1ccc([C@@H](CCN(C)C)N2CCOCC2)cc1 148927854 KEQMEADCNMBAIF-MRXNPFEDSA-N 278.396 2.020 0 1 CEAF CC(C)(C)[C@@H]1CC[C@@H](c2nc3c(O)nc(=N)[nH]c3[nH]2)C1 587968479 DQQRLFVNLLQLOC-HTQZYQBOSA-N 275.356 2.401 0 1 CEAF COc1cc2c3c(c1)O[C@@H](c1ccc(O)cn1)[C@@H](C2)C3=O 587436941 VRENHQJRLMADOZ-MEDUHNTESA-N 283.283 2.285 0 1 CEAF COc1cc2c3c(c1)O[C@]1(CCSC1)[C@@H](C2)C3=O 587454137 VCWNWHGLMTXELR-HZMBPMFUSA-N 262.330 2.318 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCN(C(C)C)C1)O2 587396515 TXQPBHYIJSUMJC-INIZCTEOSA-N 274.364 2.395 0 1 CEAF Cc1nccc2[nH]c(-c3cc(N)cc(C(=O)O)c3)nc12 587249156 HZDNHOBLYMCCHK-UHFFFAOYSA-N 268.276 2.214 0 1 CEAF CO[C@@H]1C2=C(C)C(=O)O[C@@H]2C[C@@H]2CC[C@H](O)[C@@H](C)[C@]21C 13486219 OBOOZVIHEDVWHF-HOSFEJFCSA-N 280.364 2.060 0 1 CEAF endogenous,in-man COc1cc(O)c2c(c1)O[C@H](c1ccccc1)[C@@H](O)C2=O 14806538 QPOCKDYYXFOBCM-JKSUJKDBSA-N 286.283 2.078 0 1 CEAF biogenic C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC(=O)O 169315497 BLVJRSYXUQVYGU-DRZCJDIDSA-N 275.348 2.001 0 1 CEAF O=C(Cn1c(=O)sc2ccccc21)Nc1cccnc1 2461495 KKDDIOWEMBJZRB-UHFFFAOYSA-N 285.328 2.097 0 1 CEAF COc1cccc2c(=O)n(CCc3ccccc3)c(O)nc12 2356327566 DFYJIDIAHWTUCG-UHFFFAOYSA-N 296.326 2.353 0 1 CEAF CC1(C)[C@H](O)CC[C@]2(C)[C@@H]3C(=CC[C@@H]12)OC[C@@H]3O 2356329574 HPQSFRAFEPZICF-IOJXFJDTSA-N 252.354 2.085 0 1 CEAF COCCCNc1ncnc2c1nc1n2CCCCC1 6932606 KGDNIRQXBNDKMI-UHFFFAOYSA-N 275.356 2.001 0 1 CEAF Cc1ccc(NCN2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@@H]3C2=O)cc1 101650339 VWJPNUBIMLXYKY-UXOAXIEHSA-N 282.343 2.172 0 1 CEAF COCCNc1ccnc2nc(N3CCCC3)c(F)cc12 26971703 NFIKNSXEEMJGTB-UHFFFAOYSA-N 290.342 2.427 0 1 CEAF CC(=CCC[C@H](C)C(=O)O)[C@@H]1CC[C@@](C)(O)[C@H](O)C1 2356433197 AOEJTISCDPEQDI-KYEXWDHISA-N 270.369 2.346 0 1 CEAF Nc1nonc1-c1nc2cnccc2n1-c1ccccc1 28461610 JYSFZHAAVUOTPM-UHFFFAOYSA-N 278.275 2.053 0 1 CEAF CC(=CCCC(=CCCC(C)=CCO)CO)CO 2356626166 MOFGXPKHCUZJEB-UHFFFAOYSA-N 254.370 2.343 0 1 CEAF CC1=C[C@@H]2[C@@H]3CCCN(C)[C@@]2(C1)c1[nH]c(=O)ccc1C3 38321858 IQQMMSOXSDUNNH-SUYBPPKGSA-N 270.376 2.434 0 1 CEAF NN1C(=O)[C@H](c2ccccc2)C[C@H](c2ccccc2)C1=O 73198970 AWPUIBNXFSCXLO-GASCZTMLSA-N 280.327 2.187 0 1 CEAF COc1cc(C(=O)O)c2c3c1C(=O)O[C@@H](C)[C@@H]3CS2 1911571186 VJIDDYWMOLKPQK-FSPLSTOPSA-N 280.301 2.142 0 1 CEAF Nc1ncc2[nH]cc(-c3ccc4[nH]ncc4c3)c2n1 45338971 YUOAHRDCBUETRH-UHFFFAOYSA-N 250.265 2.083 0 1 CEAF CS(=O)(=O)N(c1ccc(O)cc1)c1ccc(O)cc1 40424724 AERKJOVACQILAF-UHFFFAOYSA-N 279.317 2.196 0 1 CEAF Cc1ccc([C@@H](CCN(C)C)N2CCOCC2)cc1 148943980 VQCUPTYEZOLTOL-MRXNPFEDSA-N 262.397 2.320 0 1 CEAF CC(C)(O)[C@@H]1C=C2[C@]3(C)CC[C@@H](O)[C@@]2(CC1)CO3 238770309 ITMQWRKFGMSYNO-FDEJFUCISA-N 252.354 2.024 0 1 CEAF CCOc1cc(-c2nc3c(O)ncnc3[nH]2)ccc1C 587779190 YJENRDUVGNJKTL-UHFFFAOYSA-N 270.292 2.433 0 1 CEAF NC(=O)c1ccc2nc([C@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c2c1 586885179 KNCAKSMMCLCJHS-SCVCMEIPSA-N 295.342 2.301 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(C1(C)COCOC1)O2 587410303 WSCIKQOCLQUXRU-MRXNPFEDSA-N 291.347 2.312 0 1 CEAF COC(=O)c1ccc2nc([C@@H](N)C(C)(C)C)[nH]c2c1OC 587259546 VGMTUGRYLYOSNZ-GFCCVEGCSA-N 291.351 2.404 0 1 CEAF O=C1CC2(CC2)C[C@]2(C1)NCCc1nc3ccccn3c12 962991442 WANQVIVWZYKGCF-KRWDZBQOSA-N 281.359 2.209 0 1 CEAF COc1ccc(/C=C/C(=O)N2CCC=CC2=O)c(OC)c1 1772574950 GSRRBIGSJCQADM-VQHVLOKHSA-N 287.315 2.032 0 1 CEAF C[C@@H]1CC[C@H]2[C@@H](C)[C@H](O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23O4 5922744 JQGOBHOUYKYFPD-KDTBHNEXSA-N 268.353 2.255 0 1 CEAF world CC(C)CCNS(=O)(=O)c1ccc(-n2cccn2)cc1 169350815 WVERSHJKRNPDKN-UHFFFAOYSA-N 293.392 2.197 0 1 CEAF N#CN1CCC(=CC(=O)Nc2ccc3ncsc3c2)C1 1857567498 DHKVGZNLTTUFQA-UHFFFAOYSA-N 284.344 2.348 0 1 CEAF Cc1cc(C)c(N2C(=O)[C@H]3[C@@H]4C=C[C@H](O4)[C@@H]3C2=O)c(C)c1 101415918 QJMHXDGAUWAXNM-XUXIUFHCSA-N 283.327 2.055 0 1 CEAF CC(C)(C)C1(COC(=O)c2ccc(N)cc2)COC1 1657649 MECODBRWJMMGAB-UHFFFAOYSA-N 263.337 2.488 0 1 CEAF Cc1cc2ccc(C(=O)[C@H](O)C(C)C)c(O)c2cn1 2356420761 MNFONVOXPQRHPK-CYBMUJFWSA-N 259.305 2.448 0 1 CEAF C[C@@H]1CCCC=C[C@@H]2CC(=O)C[C@@H]2[C@@H](O)C=CC(=O)O1 2356452942 IKUWMGOXYQGWPC-UXOAXIEHSA-N 278.348 2.171 0 1 CEAF O=C(O)C1([C@@H](O)c2ccccc2)SCCCS1 6575560 NFKSFBPBJJZFPH-JTQLQIEISA-N 270.375 2.371 0 1 CEAF CC(=O)O[C@@H]1C[C@@H]2CC[C@@H]([C@@H]1[C@H](O)c1ccccc1)N2C 100900392 RNAIYSUVIULACI-ZOFXXKQRSA-N 289.375 2.134 0 1 CEAF in-vitro Cc1ccc(-c2cccn(Cc3[nH]cnc3C)c2=O)o1 26973631 OFBSMPNWXQIPIH-UHFFFAOYSA-N 269.304 2.497 0 1 CEAF CCOc1c(S)cnn(-c2cccc(F)c2)c1=O 100433042 ZXUCEYXKEQFMPA-UHFFFAOYSA-N 266.297 2.059 0 1 CEAF Cc1c([C@H](C)c2ccccc2F)nc(N(C)C)[nH]c1=O 28866671 WAHXRFDWHPUJCJ-SECBINFHSA-N 275.327 2.435 0 1 CEAF CCNc1nc(SC)nc2c(Br)cnn12 26503697 CYXICRXDBGYQNJ-UHFFFAOYSA-N 288.174 2.041 0 1 CEAF C[C@@H]1[C@H](O)CC[C@]2(O)C[C@]3(O)CC(C)(C)C[C@@H]3[C@]12C 2356604635 BPWIBLSWJXEZJI-ZJNWCMRGSA-N 268.397 2.086 0 1 CEAF C[C@@H]1C[C@H](O)C[C@]2(C)CC[C@H](C(C)(C)O)C[C@@]12O 2356788640 CFNLMYJYPCJECU-FUQNVFFISA-N 256.386 2.086 0 1 CEAF CC(C)(C)C=C[C@H](CCC[C@](C)(O)C(=O)O)C(=O)O 2356802602 SLWUZRXAJVXUMS-HZMBPMFUSA-N 272.341 2.295 0 1 CEAF CC(C)c1n[nH]c2c(N[C@@H]3CCCC[C@@H]3N)ncnc12 72108875 BWBUYVQHCZMJLO-VHSXEESVSA-N 274.372 2.158 0 1 CEAF Cc1cc(NC(C)C)nc(NCCN2CCCC2)n1 45392361 OXPKURVUSINFOP-UHFFFAOYSA-N 263.389 2.113 0 1 CEAF c1cc(Cn2ccnn2)c2c(c1)[C@H](c1ncc[nH]1)CC2 40936162 NWOPXVBDDVLPJQ-CQSZACIVSA-N 265.320 2.128 0 1 CEAF Cc1cc(=O)oc2cc(NC(=O)CCCCN)ccc12 222591744 LFPAUANMEYEODQ-UHFFFAOYSA-N 274.320 2.169 0 1 CEAF NC(=O)N1CCCc2cc(-c3cnccc3F)cnc21 221446648 YJYKDQHETXJGCX-UHFFFAOYSA-N 272.283 2.114 0 1 CEAF CC[C@H](C)Nc1nc(N2CCN(CC)CC2)ncc1C 82201779 GIYAPQHMUWEGPV-ZDUSSCGKSA-N 277.416 2.137 0 1 CEAF CN1C=CN(COCN2C=CC=C/C2=C\N=O)/C1=C\N=O 140577119 JKWXVBVCFMNSRA-UQXQTEIVSA-N 289.295 2.195 0 1 CEAF COC[C@@]1(c2ccccn2)CC(=O)c2cc(C)cc(N)c2O1 587394080 QHCNJGHQMVWTSF-QGZVFWFLSA-N 298.342 2.479 0 1 CEAF COc1ccc2nc([C@]3(N)C[C@@H]3c3ccccc3F)[nH]c2n1 587157906 VKAMBVNCWBCHTH-HWPZZCPQSA-N 298.321 2.447 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](C[C@@H]1CCOC1)O2 587411801 KLZFNOMSJJBVBX-QWRGUYRKSA-N 261.321 2.338 0 1 CEAF Clc1ccc(-n2cc(-c3nc4cnncc4[nH]3)nn2)cc1 587076873 XXKVYATXIGAUHF-UHFFFAOYSA-N 297.709 2.254 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)-c1ccccc1C3 587562061 OQSLDZCCZXWPRC-UHFFFAOYSA-N 251.245 2.007 0 1 CEAF C[C@H]1C(=O)CC[C@H]1Cc1nc2cnc(C(F)(F)F)[nH]c-2n1 587963933 WDLMFJVXZXBWEY-RQJHMYQMSA-N 298.268 2.481 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](Cn1nc(C)cc1C)O2 587389361 ABMSXVKIJBHDLI-LBPRGKRZSA-N 285.347 2.425 0 1 CEAF FC(F)(F)[C@](F)(Cl)c1nc2cnncc2[nH]1 587090832 ZDZZCNTXQXBNFG-LURJTMIESA-N 254.574 2.276 0 1 CEAF COC(C)(C)[C@H]1CCCN1c1ccnc2[nH]ncc12 1772657755 FZTAZABKMUPNIB-GFCCVEGCSA-N 260.341 2.352 0 1 CEAF O=C(O)c1ccc(O)c2ncc(N3CCCC3)cc12 169303653 ZLNLDNOODSRSEP-UHFFFAOYSA-N 258.277 2.239 0 1 CEAF O=Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2 13651898 PCMWVURKIXMPLA-UHFFFAOYSA-N 264.284 2.289 0 1 CEAF COc1cc2c3c(cc(Cl)nc3c1OC)C(=O)C(=O)N2 1656634 VNFCKJRPRZYROZ-UHFFFAOYSA-N 292.678 2.040 0 1 CEAF O[C@@H](c1nnc(-c2cccnc2)[nH]1)[C@@H]1CC=CCC1 103176456 XXUXYHHEMLUUDB-ZYHUDNBSSA-N 256.309 2.256 0 1 CEAF c1ccc2nc(-c3nnc4ccncc4n3)cnc2c1 26495242 TYZZOUDXSBGMDE-UHFFFAOYSA-N 260.260 2.030 0 1 CEAF COc1ccc(S(=O)(=O)N[C@H]2C[C@@H]3CC[C@@H]2C3)cc1 100742831 FCKQLXSXRQEBJJ-GYSYKLTISA-N 281.377 2.162 0 1 CEAF CC1=CCN(CCCCNC(=O)C=Cc2ccccc2)C1=O 2356536651 PDOJVBADVIUTAB-UHFFFAOYSA-N 298.386 2.385 0 1 CEAF NCc1cc(NCc2c(F)ccc(Cl)c2F)ncn1 39515631 NMLUBNNSGVCDMC-UHFFFAOYSA-N 284.697 2.479 0 1 CEAF CCCCCC[C@@H]1O[C@@]23O[C@@H]1CC[C@@H]2[C@@H](O)CC[C@@H]3O 31164816 GBDGOAVPCDIMFE-HLZFJGBKSA-N 284.396 2.363 0 1 CEAF Cc1cccc(-n2sc(=O)n(Cc3ccccc3)c2=O)c1 84733696 JEMSHKRHHJXNHI-UHFFFAOYSA-N 298.367 2.417 0 1 CEAF C[C@H]1CC(=O)[C@@]23CCCN4CCC[C@@]2(C4)C(=O)C[C@H]3C1 238787238 SJIMDGIDDDGXLI-KFZJALRRSA-N 275.392 2.437 0 1 CEAF O=C(NC1=NCCS1)/C(F)=C/c1ccccc1 95755674 ADPNQRIZVCSDCB-NTMALXAHSA-N 250.298 2.216 0 1 CEAF NCCCNc1nc(-c2ccncc2)cc2cnccc12 95561154 QYTBMLLWBZLPMF-UHFFFAOYSA-N 279.347 2.453 0 1 CEAF c1[nH]nc2c1CCc1c-2[nH]c2cc3c(cc12)OCO3 96922097 RZZFBTWDVLRJBD-UHFFFAOYSA-N 253.261 2.385 0 1 CEAF N=c1[nH]ccc2nc(/C=C\c3ccccc3C(=O)O)[nH]c12 586881829 ZKKRRUCGNKGTEN-WAYWQWQTSA-N 280.287 2.239 0 1 CEAF N[C@@]1(c2nc3cnccc3[nH]2)C[C@H]1c1ccccc1F 587154782 HAMXEHMQRWKTNY-BONVTDFDSA-N 268.295 2.439 0 1 CEAF CN1CCN(c2ccc3nc(C4=COCC4)[nH]c3c2)CC1 586912500 FPLZFDBDOSECQU-UHFFFAOYSA-N 284.363 2.076 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)[C@@H]1C[C@H]3[C@H]2CCC[C@H]21 587561212 FNFNCFVNMYZUMV-UYXSQOIJSA-N 269.304 2.437 0 1 CEAF c1c2c(cc3[nH]c(CCOCC4CC4)nc13)OCO2 587783673 YOOFROTZLLBEGV-UHFFFAOYSA-N 260.293 2.261 0 1 CEAF COc1cc2c3c(c1)O[C@H](c1c(C)cnn1C)[C@@H](C2)C3=O 587430432 FKQPCTXUCHFGRQ-ZBEGNZNMSA-N 284.315 2.226 0 1 CEAF CCCCC(=O)c1cc(O)cc(O)c1C(=O)OC 1772607068 HEBGPVBLFHBNQD-UHFFFAOYSA-N 252.266 2.257 0 1 CEAF NC(=O)/C=C/c1c[nH]c2ncnc(OCc3ccccc3)c12 1772586837 QTEPTJGEVYOFFX-VOTSOKGWSA-N 294.314 2.035 0 1 CEAF O=C(OCc1ccccc1)[C@H]1[C@@H]2C=C[C@@H](C2)[C@H]1C(=O)O 13153878 ZYHNWUUZQVZDNM-DGAVXFQQSA-N 272.300 2.253 0 1 CEAF COc1ccc(Cl)cc1C(=O)[C@H]1CCCN(CCO)C1 13596019 DYSSNWLOTOHESF-NSHDSACASA-N 297.782 2.236 0 3 CEAF COc1ccc(C(=O)Cn2ccc(=N)c(C)c2C)cc1 169691561 LSKHBSODWYCLIB-UHFFFAOYSA-N 270.332 2.476 0 1 CEAF CC(=O)N[C@H](C(=O)NCc1ccccc1)c1cccs1 8037 WREIXPFSPVYLNR-AWEZNQCLSA-N 288.372 2.242 0 1 CEAF N=C(N)c1cccc(Cn2c(C(N)=O)cc3ccccc32)c1 3833790 CSXHXRAWRIXMPG-UHFFFAOYSA-N 292.342 2.073 0 1 CEAF CNCC[C@]1(C)[C@H]2CC[C@@H](C)[C@@]13C[C@@H](O)C(C(=O)O)=C3C2 2356365584 OHGKOPAEXRCWCE-QHQPWPDESA-N 293.407 2.184 0 1 CEAF CCNC(=O)[C@]1(C)CCN(C(=O)c2ccc(C)c(F)c2)C1 61898550 RHPYVORXYGWQPJ-MRXNPFEDSA-N 292.354 2.122 0 3 CEAF COC(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)C[C@@H]2CC[C@H]1N2C 26734899 GNESBMMZVPTREH-LCGIIJARSA-N 289.375 2.435 0 1 CEAF O=C1OCC(Cc2ccc(O)cc2)=C1c1cc(O)cc(O)c1 66074503 QHJKSEDOBYAWIB-UHFFFAOYSA-N 298.294 2.357 0 1 CEAF in-vitro COC(=O)C1=CC[C@H]([C@@](C)(O)CC=CC(C)(C)O)CC1 2356417402 AAXHRFJECJMASC-BBRMVZONSA-N 282.380 2.354 0 1 CEAF CN(C)CC[C@@H]1CN(C)C(=S)c2ccccc2O1 26287120 TUTQSIQOKDRNIA-LLVKDONJSA-N 264.394 2.007 0 1 CEAF Nc1cc([C@H]2CCCNC2)nc2c(-c3ccoc3)cnn12 66099497 RHSKGYLLXUHXJP-JTQLQIEISA-N 283.335 2.039 0 1 CEAF CCc1c(OC)cc2c(c1O)C(=O)C[C@@H]1CN(C)C[C@@H]21 78565598 HZLZDBIDHYLBBP-BXKDBHETSA-N 275.348 2.195 0 1 CEAF O=C1NCN(C2CCCCC2)c2c1cnc1[nH]ccc21 221207211 QITQBTSPZUXIQZ-UHFFFAOYSA-N 270.336 2.403 0 1 CEAF C[C@@]12CCC[C@]3(C)C4=CC(=O)OCC4=C[C@@H](OC1=O)[C@H]23 49070637 CADKOFRWMORBOD-JMGFVUJMSA-N 274.316 2.148 0 1 CEAF CCc1c(C)c2c(c3cc(C(=O)OC)ccc13)C(=O)NC2=O 45319918 HXMFCPOHAYCEBU-UHFFFAOYSA-N 297.310 2.381 0 1 CEAF CCCC[C@H](O)Cc1oc(OC)c(C)c(=O)c1C 49114960 HEKBAFYVKTUVNI-NSHDSACASA-N 254.326 2.359 0 1 CEAF CCNC(=O)CCc1nc2c(Cl)c(Cl)cnc2[nH]1 587230035 FLKBTGSMVUWANR-UHFFFAOYSA-N 287.150 2.333 0 1 CEAF C[C@H]1C[C@H]1C(=O)n1ncc2ccc(Cl)cc2c1=O 587652545 UQWRFJNOFDCSCO-OIBJUYFYSA-N 262.696 2.346 0 1 CEAF COc1cc2c3c(c1)O[C@H](c1ccc(C(=O)O)[nH]1)[C@@H](C2)C3=O 587439830 XITBKXZGAKVIOI-VFZGTOFNSA-N 299.282 2.210 0 1 CEAF O=C(NCCc1nc2cnccc2[nH]1)OCc1ccccc1 587228507 QXRJTSYONPPMGH-UHFFFAOYSA-N 296.330 2.427 0 1 CEAF Nc1cc(F)c(-c2nc3ccc(O)cc3[nH]2)cc1N 587136250 CSPPQYYBSZGJFF-UHFFFAOYSA-N 258.256 2.239 0 1 CEAF COc1cc2c3c(c1)O[C@H](c1cccc(O)n1)[C@@H](C2)C3=O 587435213 DODJUDSMFUBOAE-QFYYESIMSA-N 283.283 2.285 0 1 CEAF COc1cc2c3c(c1)O[C@]1(CCC[C@H]4O[C@@H]41)[C@@H](C2)C3=O 587452126 JKJSWOADCZPYEU-KTQGLZRJSA-N 272.300 2.133 0 1 CEAF C[C@@H]1SCC[C@]12NCCc1nc3ccccn3c12 962979712 ACLKYUUZEOZYDC-HZMBPMFUSA-N 259.378 2.201 0 1 CEAF COc1cc(O)c2c(c1)O[C@](O)(c1ccccc1)CC2=O 5998925 RBTSKEDOUJLPHO-INIZCTEOSA-N 286.283 2.211 0 1 CEAF CC(C)(C)NC[C@@H](O)COc1ccc(O)c2c1CCCC2 169319519 SFIZKDNZALFCPX-GFCCVEGCSA-N 293.407 2.399 0 1 CEAF C[C@H](O)CC[C@@]1(C)CC(=O)c2cc(O)ccc2O1 1857593349 DMLKWBJWHBWVSM-XPTSAGLGSA-N 250.294 2.277 0 1 CEAF CC(=O)OCC(=C[C@H]1C=C(CO)CC[C@@H]1C(C)C)C(=O)O 2356323401 BTCRLEWCNSALFZ-UKRRQHHQSA-N 296.363 2.161 0 1 CEAF Cc1ccc([C@@]23CCC(=O)N2[C@@H](C(=O)O)CS3)c(C)c1 2617563 NAUDDVLABQQISK-DOMZBBRYSA-N 291.372 2.279 0 3 CEAF COc1ccc(/N=c2\cnc(=O)[nH]c3ccccc23)cc1 6715028 XSWFAAFVQMKKSL-OBGWFSINSA-N 279.299 2.164 0 1 CEAF COP(=O)(OC)[C@@H](C)OC(=O)COc1ccccc1 103280474 HZANRKFQHVHYPM-JTQLQIEISA-N 288.236 2.441 0 1 CEAF COc1cc([S@@](C)=O)ccc1-c1nc2cc[nH]cc-2n1 100749864 LRORHZPWYCUDII-FQEVSTJZSA-N 287.344 2.323 0 1 CEAF Nc1ncnc2[nH]nc([C@@H]3CCc4ccccc4C3)c12 64499335 VTESNCUIXXLASG-LLVKDONJSA-N 265.320 2.208 0 1 CEAF COc1ccc([C@H]2CNC(=O)C2)cc1OCC(C)C 29235791 AGQGSLHQIUKIEO-GFCCVEGCSA-N 263.337 2.334 0 1 CEAF CC(=O)c1ccc(C(=O)c2ccc3n2CC[C@@H]3C(=O)O)cc1 25995682 DMCJZCGEKRFHQZ-ZDUSSCGKSA-N 297.310 2.494 0 1 CEAF COc1cc2c(-c3cccc(N)c3)n[nH]c(=O)c2cc1OC 29488646 JEANNNUKRWNCLH-UHFFFAOYSA-N 297.314 2.190 0 1 CEAF CC(C=CC[C@]1(O)C=C(C)[C@@H](O)C[C@H]1C)=CC(=O)O 2356720872 MCONZHNXUHLJGZ-IPYPFGDCSA-N 266.337 2.042 0 1 CEAF O=C(O)CCCCCCCNC(=O)c1cc(O)ccc1O 39155995 BVHPIFVSUMSTPM-UHFFFAOYSA-N 295.335 2.253 0 1 CEAF CN1CC2(OCCO2)[C@]2(c3cccc(O)c3)CCC[C@H]1C2 73280265 ATWLMIAHRVJNFI-GOEBONIOSA-N 289.375 2.261 0 1 CEAF O=C(/C=C/c1ccccc1)n1c(=O)c(=O)[nH]c2ccccc21 45374058 PCMYQRMAPCNDID-ZHACJKMWSA-N 292.294 2.043 0 1 CEAF C[C@H](O)Cc1nc2ccc(F)c(Br)c2[nH]1 586894113 ZZCIKZSCAFZKLM-YFKPBYRVSA-N 273.105 2.388 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cnn(C)c1)O2 587390274 GDTWIYRDPNGDRH-OAHLLOKOSA-N 271.320 2.191 0 1 CEAF COc1cc2c3c(c1)O[C@]1(C(=O)C[C@@H](C)[C@H]1C)[C@@H](C2)C3=O 587446859 GZEWSVBUSIHHPU-ZWYBBUPASA-N 286.327 2.426 0 1 CEAF Nc1cccc(O)c1-c1nc2cc3c(cc2[nH]1)NC(=O)CC3 587251129 ZPAFFAQVLAKGLB-UHFFFAOYSA-N 294.314 2.402 0 1 CEAF Fc1c(Cl)cc2nc(CC3OCCO3)[nH]c2c1F 586908857 SZXAKOXREKJWBE-UHFFFAOYSA-N 274.654 2.410 0 1 CEAF C[C@@H]1O[C@H]1c1nc2cc(Br)cc(C(=O)O)c2[nH]1 586919327 ZYCDNBVSFPHPBU-AJAUBTJJSA-N 297.108 2.483 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCN(C(C)C)C1)O2 587396516 TXQPBHYIJSUMJC-MRXNPFEDSA-N 274.364 2.395 0 1 CEAF COc1cc2c3c(c1)O[C@@]1(CCN4CCC[C@@H]4C1)[C@@H](C2)C3=O 587439391 VHLZCDKNCULSFU-UVBSCNOISA-N 299.370 2.440 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C1CC1)([C@@H](C)O)O2 587404405 PPWKZRIONBXDMQ-PSLIRLAXSA-N 261.321 2.072 0 1 CEAF COC(=O)/C(=C/c1ccc(Cl)cc1)CP(=O)(O)O 1772631791 PGOGPNBCKVVBJX-RMKNXTFCSA-N 290.639 2.074 0 1 CEAF CC1=CC[C@@H]([C@@](C)(O)CCC=C(CO)CO)CC1 13377364 HRMZZKBWMUXWAR-CABCVRRESA-N 254.370 2.175 0 1 CEAF CC(C)(C)C(=O)Oc1ccc2cc(S(N)(=O)=O)oc2c1 13475424 HHCCIHUEMGXQMD-UHFFFAOYSA-N 297.332 2.032 0 1 CEAF COCC[C@H]1CN(c2cccc(C(F)(F)F)c2)NC1=O 13821659 OUIRDHBSZGTKMA-VIFPVBQESA-N 288.269 2.209 0 1 CEAF CC(C)c1ccc2ccc(=O)n(CCN(C)C)c2n1 169335958 IMOXZAHBEVJCKQ-UHFFFAOYSA-N 259.353 2.082 0 1 CEAF CC1=C[C@@H]2[C@H](C=C1)S(=O)(=O)[N@]1C[C@]21c1ccccc1 1857624291 UPHYXNAFEYWKJC-FXUDXRNXSA-N 273.357 2.042 0 1 CEAF COc1cc(OC)c2c(=O)oc(C)cc2c1OC 2356504909 KCQXEYIIFKXOBG-UHFFFAOYSA-N 250.250 2.127 0 1 CEAF C[C@H](O)[C@@H]1C=Cc2cccc3c2[C@@H](C[C@](C)(O)O3)O1 2356811957 BRLOTCHTPWDGFW-SQWGHXPGSA-N 262.305 2.012 0 1 CEAF O=c1[nH]c2ccc(CNC3CC3)cc2n2cccc12 43013742 LHTGYYKFWBHLFV-UHFFFAOYSA-N 253.305 2.033 0 1 CEAF N=C(N)Oc1ccc(Oc2ccc(OC(=N)N)cc2)cc1 40980192 WCOQFPMZUIJTDP-UHFFFAOYSA-N 286.291 2.023 0 1 CEAF O=C(c1coc(-c2cccs2)n1)N1CCC[C@H]1CO 82085193 UXHZEJAVCUIUAJ-VIFPVBQESA-N 278.333 2.000 0 1 CEAF CCN1CCCC[C@@H](NC(=O)c2ccc(C)cc2)C1=O 199718649 JAQTWQGUTLPOLH-CQSZACIVSA-N 274.364 2.126 0 3 CEAF O=c1cc(-c2cc(O)cc(O)c2)[nH]c2cc3c(cc12)OCO3 96913332 CEELWZUOZXYGKL-UHFFFAOYSA-N 297.266 2.335 0 1 CEAF COc1cc(C)ccc1OCc1nc2cnncc2[nH]1 587564175 MBSUWDQNDDISGA-UHFFFAOYSA-N 270.292 2.249 0 1 CEAF CC(=O)[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587604407 WHZXQPYSGVFVCG-BBRMVZONSA-N 284.267 2.311 0 1 CEAF COC(=O)C[C@H](C)Cc1nc2cc3cn[nH]c3cc2[nH]1 587787898 XLQSMYBNPAQPNP-MRVPVSSYSA-N 272.308 2.181 0 1 CEAF FC(F)(F)c1ncc2nc(C3=COCC3)nc-2[nH]1 586911881 AMSJMPOBIKUUDQ-UHFFFAOYSA-N 256.187 2.085 0 1 CEAF CN(C)C(=O)c1ccc2nc(-c3cccc(CN)c3)[nH]c2c1 587246437 JWETWDWGPVJGFG-UHFFFAOYSA-N 294.358 2.390 0 1 CEAF CC(=O)c1cccc(-c2ccc3c(O)nc(O)nc3n2)c1 587560503 CQLYDCXCNFWCNQ-UHFFFAOYSA-N 281.271 2.306 0 1 CEAF COC(=O)c1cc(Cl)c2[nH]c([C@H](N)[C@@H](C)F)nc2c1 587125209 RPCNHTQNRMZCAS-MLUIRONXSA-N 285.706 2.361 0 1 CEAF CC[C@H](O)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 586900776 MHZHQTZCHAVOSR-QMMMGPOBSA-N 299.124 2.467 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c[nH]ccc1=N)O2 587390630 OTVRWEGEQOYJBQ-CQSZACIVSA-N 269.304 2.091 0 1 CEAF O=C(O)c1cccc2c1CCN[C@H]2c1cccc(O)c1F 963129934 HFIRWBQJEOMRLZ-OAHLLOKOSA-N 287.290 2.465 0 1 CEAF CC(=O)C[C@@]1(c2nccs2)NCCc2c(C)ccnc21 963068656 BWNWKMCWRNKHSC-OAHLLOKOSA-N 287.388 2.215 0 1 CEAF O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1Nc1ccccc1)[C@@H]1C[C@@H]31 1772633222 KROOXERTLNQFGO-WCBJTDJXSA-N 280.327 2.067 0 1 CEAF O=C1OCCc2cc3c4c(cccc4c21)C(=O)OC3 13480055 XJXPHHGLGJZRIG-UHFFFAOYSA-N 254.241 2.223 0 1 CEAF CCOC(=O)Cc1c(CO)[nH]c2cc(Cl)ccc12 13821295 PBJDZHMXQSAJFT-UHFFFAOYSA-N 267.712 2.419 0 1 CEAF O[C@]1(c2ccccc2Cl)NN=C2CCCCCN21 3191266 WXXJVDVAGXZPAZ-CYBMUJFWSA-N 265.744 2.235 0 3 CEAF CC1(C)CC(=O)C[C@]2(C)[C@@H]1CC[C@](C)(O)[C@H]2CO 2356411683 WNWZLODAMGFTNM-OSRDXIQISA-N 254.370 2.151 0 1 CEAF Cc1ccc(NC(=O)C[C@@H](C)NCCc2c[nH]cn2)cc1 26255862 OILYHGUWEKVOQT-CYBMUJFWSA-N 286.379 2.268 0 1 CEAF Cc1ccc([C@@H](C)S(=O)(=O)c2cccc[n+]2[O-])cc1C 27526738 FNELDCMPZPQUJZ-CYBMUJFWSA-N 291.372 2.472 0 1 CEAF Cc1c(CCC(O)O)c[nH]c1/C=C1/C(=O)Nc2ccccc21 26830216 VBOFKAICDZNRHP-MDWZMJQESA-N 298.342 2.059 0 1 CEAF CO[P@](=O)(O)[C@H](C)NC(=O)OCc1ccccc1 135815904 LKFYLGJTOQMUQN-SECBINFHSA-N 273.225 2.091 0 3 CEAF Cc1ccc(C2=N[C@H](C(=O)OCc3ccccc3)CO2)cn1 49784509 FLVRSSWSIIXKEU-HNNXBMFYSA-N 296.326 2.279 0 1 CEAF CCc1ccc(CCCOC(=O)[C@H](O)CC)cc1 95578017 ULLUHZBTBFKYMH-CQSZACIVSA-N 250.338 2.496 0 1 CEAF Oc1ncnc2c(CNCc3ccccc3)nccc12 263621275 YIEUEKVBIVGYSC-UHFFFAOYSA-N 266.304 2.020 0 1 CEAF in-vitro O=C(c1ccco1)N1C[C@H]2CCN(c3cccnc3)C[C@@H]2C1 299842148 JMPOKDONJFNRHC-ZIAGYGMSSA-N 297.358 2.273 0 1 CEAF COc1nsc2nc([C@H]3CCCN3C(C)=O)ccc12 299851024 UJMSVWNLYXWAIK-LLVKDONJSA-N 277.349 2.383 0 1 CEAF O=C(O)c1cc2nc(-c3csc(O)n3)[nH]c2cc1F 587018048 RQUMMAMIDAZIGQ-UHFFFAOYSA-N 279.252 2.229 0 1 CEAF COc1cc(C2(c3nc4c(N)ncnc4[nH]3)CC2)ccc1C 587928118 YRRBFAPXBLIESN-UHFFFAOYSA-N 295.346 2.332 0 1 CEAF Cc1c(-c2nc3c(=N)[nH]ccc3[nH]2)oc2c1[C@@H](O)CCC2 586903032 FUTMWFSBBJKENU-VIFPVBQESA-N 284.319 2.309 0 1 CEAF Oc1nc(O)c2ccc([C@@H]3CC3(Cl)Cl)nc2n1 587369102 UUBIQWUIEXITGF-YFKPBYRVSA-N 272.091 2.097 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCO[C@@H](F)C1)O2 587385982 GWGRLXXGUNNYBQ-OCCSQVGLSA-N 265.284 2.387 0 1 CEAF COC(=O)CC[C@H](N)c1nc2cc(Cl)cc(F)c2[nH]1 587258777 CXGUDSKRXNYRSF-QMMMGPOBSA-N 285.706 2.308 0 1 CEAF COC(=O)c1cc2[nH]c(C3=COCC3)nc2cc1OC 586913575 QOQZPGAPEIQZJN-UHFFFAOYSA-N 274.276 2.119 0 1 CEAF CO[C@@H](C)COC1CCC(c2nc3ncc[nH]c-3n2)CC1 587952323 OTSPWLLTXOBRBY-UNXYVOJBSA-N 290.367 2.382 0 1 CEAF CC[C@H]1OCCC[C@H]1c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 586914501 WBORHYRYDPDOPN-RNFRBKRXSA-N 281.747 2.043 0 1 CEAF C[C@H](CCC(=O)O)Cc1nc2cc3nc(O)[nH]c3cc2[nH]1 587962645 ICAIJJIMCDTLIJ-SSDOTTSWSA-N 288.307 2.188 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccnc(O)c1)O2 587392984 AJBKTODJMVUHEH-CYBMUJFWSA-N 270.288 2.384 0 1 CEAF COc1cc2c3c(c1)O[C@@H](c1ncccc1O)[C@@H](C2)C3=O 587435184 DJXWQITXNHESJK-MGPLVRAMSA-N 283.283 2.285 0 1 CEAF OC[C@@H](O)c1cc(-c2ccccc2)nc(C2CC2)n1 1857604340 LVVWJFPBUSMSFA-CQSZACIVSA-N 256.305 2.047 0 1 CEAF CC(=O)N[C@@H](Cc1ccc(OCC=C(C)C)cc1)C(=O)O 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294.376 2.423 0 1 CEAF CC1=C[C@@H]2[C@@H](C=C1)S(=O)(=O)N1C[C@]21c1ccccc1 102986116 UPHYXNAFEYWKJC-JZWPEALZSA-N 273.357 2.042 0 1 CEAF CCCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1 26567431 FEATURFTQUCKTG-NSHDSACASA-N 265.334 2.370 0 1 CEAF CC(=O)c1cc(C)ccc1OC[C@H](O)CN1CCCCC1 28636866 BWIVBLTUXMTZPN-OAHLLOKOSA-N 291.391 2.423 0 1 CEAF COC(=O)[C@@H](OC(=O)C=Cc1ccccc1)C(C)C 2356490553 NCJSZYDXLJIVHG-AWEZNQCLSA-N 262.305 2.441 0 1 CEAF Cc1cc(=O)c2cc3c(cc2o1)O[C@H](C(C)(C)O)C3 2356677294 OFECPTGTEKSUPH-AWEZNQCLSA-N 260.289 2.176 0 1 CEAF CC1(C)CC2=C3C(=O)OC[C@@H]3CC[C@@](C)(O)[C@@H]2C1 2356864973 WIJBIIXTMYFKFD-ZVWUFJHRSA-N 250.338 2.437 0 1 CEAF C[C@@H]1CC[C@H]2[C@@H](C)C(=O)N[C@H]3O[C@@]4(C)CC[C@@H]1[C@@]32O4 195293392 ADGGQIXWQTUBHU-HEDVPHRJSA-N 265.353 2.036 0 1 CEAF O=C(O)CCCCCC[C@@H]1CC[C@H](CC(=O)O)O1 238746878 DBLNHVVXXNCIET-GHMZBOCLSA-N 258.314 2.434 0 1 CEAF CNc1nc(Cc2ccccc2)cc2c1CCNCC2 299851611 HFAURKSQTSLTBO-UHFFFAOYSA-N 267.376 2.402 0 1 CEAF Cc1cc2[nH]c([C@H](O)C3CCOCC3)nc2c(C)n1 586915560 FZUUKPLRHQRJAA-CYBMUJFWSA-N 261.325 2.035 0 1 CEAF COc1ccc(CCCc2nc3ncc[nH]c-3n2)cc1OC 587924740 DFOLKLFKJYCWAF-UHFFFAOYSA-N 298.346 2.497 0 1 CEAF COc1cc2nc(CCc3cccc(O)c3)[nH]c2cn1 586896101 KBMUJXXUAHRKMY-UHFFFAOYSA-N 269.304 2.457 0 1 CEAF N[C@H](N=O)c1ccc2[nH]c(-c3ccc(CO)cc3)nc2c1 586895280 DAFRENWKYXSNAP-CQSZACIVSA-N 282.303 2.446 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)-c1c(F)cc(F)cc1C3 587369180 DOGKZVUPJKBIGB-UHFFFAOYSA-N 287.225 2.285 0 1 CEAF COc1cccc2nc([C@H](O)C3CCOCC3)[nH]c12 586916345 LONHEKDJTNWZJN-CYBMUJFWSA-N 262.309 2.032 0 1 CEAF OCc1cccc(-c2nc3nc(Cl)c[nH]c-3n2)c1 586895038 MEXXWUMNGPLWIC-UHFFFAOYSA-N 260.684 2.117 0 1 CEAF Nc1cc(-c2nc3cc4c(cc3[nH]2)OCC(=O)N4)ccc1F 587139951 BHYCRCBBPJFLIT-UHFFFAOYSA-N 298.277 2.282 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(CCCC(=O)O)[C@@H](C2)C3=O 587447797 VMWBCQXEDUQNKE-ZBEGNZNMSA-N 290.315 2.456 0 1 CEAF CN1CCc2cnn(C)c2[C@]12CCNc1ccc(F)cc12 963956313 WBZCDCYYOJQHKV-MRXNPFEDSA-N 286.354 2.106 0 1 CEAF Cc1ccnc2c1CCN[C@@]2(CN)c1c[nH]c2ccccc12 963073550 QWPQEBUJSMEINR-SFHVURJKSA-N 292.386 2.219 0 1 CEAF CCCCNC(=O)c1nc2ccccc2nc1OC 205741146 CGPIOVJIACXKIK-UHFFFAOYSA-N 259.309 2.168 0 1 CEAF CCCC[n+]1c(SCC(=O)O)[nH]c2ccccc21 6359880 WKBUYCIJDRVGMQ-UHFFFAOYSA-O 265.358 2.432 0 1 CEAF CC(C)n1nc(-c2cc(C(C)(C)C)on2)c(C(N)=O)c1N 1772627019 ZCBPFSMFXOYCIK-UHFFFAOYSA-N 291.355 2.098 0 1 CEAF C[C@H](c1cc2ccccc2s1)N(O)C(=O)NC(N)=O 11688008 RCIYUTKLDFTMBL-SSDOTTSWSA-N 279.321 2.442 0 1 CEAF CN(C(=O)[C@@H]1CCC(=O)N(C2CC2)C1)C1CCCCC1 15072237 RVVWUKDZCMGNMP-GFCCVEGCSA-N 278.396 2.179 0 3 CEAF O=C(NCCc1ccccc1)[C@@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)O 169694020 BGECMOWJZQPCEC-GBJTYRQASA-N 287.359 2.092 0 1 CEAF O=c1[nH]c2cc3cc(N4CCCC4)ccc3nc2[nH]1 2863 FTAJBVWCHJBQMZ-UHFFFAOYSA-N 254.293 2.005 0 1 CEAF COc1ccccc1CC[C@@H](O)CNC(C)(C)C 27902545 LKQILHSRJVPHBU-CYBMUJFWSA-N 251.370 2.377 0 1 CEAF CC(=O)CC[C@H](C=C[C@@]1(C)C[C@@H](O)C(=O)O1)C(C)C 2356665350 CNJNQUXKFPWAMJ-NFAWXSAZSA-N 268.353 2.251 0 1 CEAF CCCc1cc(C(=O)OC)c(CCC(=O)OC)o1 225340675 PSPVRBHDIYOEIW-UHFFFAOYSA-N 254.282 2.124 0 1 CEAF Cn1c(/C=C/c2ccccc2)nc2c1ccc(=O)n2C 95594595 SECOXYBIXVNDDY-CSKARUKUSA-N 265.316 2.442 0 1 CEAF Cc1cccc(CN2[C@H]3[C@@H]4[C@H]5C[C@H]6[C@@H]7[C@@H]5[C@@H]3[C@@H]7[C@@]2(O)[C@H]64)c1 261183169 WNZTZQOHCVVVDM-DQCTZFCJSA-N 279.383 2.256 0 1 CEAF CC[C@H](C(=O)Nc1cccc(Cl)c1)N1C(=O)CCC1=O 653840726 VCGWFXKMKHEPFZ-LLVKDONJSA-N 294.738 2.206 0 1 CEAF COc1ccc(-c2nc3cnncc3[nH]2)c(OC)c1C 587786124 CPWGTKORGHGVJK-UHFFFAOYSA-N 270.292 2.346 0 1 CEAF Cc1cccc2nc(CSc3nc(O)cc(O)n3)[nH]c12 586967344 YAQYVVCZMUZXNC-UHFFFAOYSA-N 288.332 2.365 0 1 CEAF CC(C)[C@H](N)c1nc2c(Br)ccnc2[nH]1 587258809 LHQGKKQYSRIJES-ZETCQYMHSA-N 269.146 2.376 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)[C@@H](C1CC1)CCC3 587561137 DLTWJFGIAHXXHI-SECBINFHSA-N 257.293 2.266 0 1 CEAF Cc1ccnc2c1CCN[C@]21CCc2cc(C(=O)O)ccc21 963070261 GDPLGYCPRLDXEM-SFHVURJKSA-N 294.354 2.424 0 1 CEAF Oc1ccc(-c2nnc(O)n2-c2ccccc2F)c(O)c1 1772570205 CMOWBCZHKWQARR-UHFFFAOYSA-N 287.250 2.190 0 1 CEAF CCN(Cc1cn[nH]c1)C(=O)COc1ccc(C)cc1 1772604370 VFYSBUITPSVXSO-UHFFFAOYSA-N 273.336 2.146 0 1 CEAF O=C1C[C@@]23CCC4(C[C@H]2CCC[C@H]3O1)OCCO4 5600305 WMALBTVORGWWAC-WZRBSPASSA-N 252.310 2.015 0 1 CEAF CCCCCC=C[C@@H]1CC(=O)NCCCNCCCCN1 2356383417 MARPCEKTLJUZQK-MRXNPFEDSA-N 295.471 2.361 0 1 CEAF CC[C@H]1CN[C@H](C(=O)O)c2[nH]c3ccc(OC)cc3c21 28948148 DCTRZVSCCZUQGX-RTHLEPHNSA-N 274.320 2.399 0 1 CEAF CCOC(=O)/C(C)=C\c1ccc(Cn2ccnc2)[nH]1 27999086 FUOQAIJVOWJALF-FLIBITNWSA-N 259.309 2.226 0 1 CEAF Nc1c(F)cccc1Nc1ncnc2ccncc12 29133815 OXZMIHUVMWZIJT-UHFFFAOYSA-N 255.256 2.490 0 1 CEAF Oc1ccc(C2=c3ccc4n3[C@@H]3C(=CC=4)CCC[C@H]23)cc1 26472327 UHOIOZRAGSKRRK-VQIMIIECSA-N 275.351 2.468 0 1 CEAF CC1(C)C(=O)Nc2cc3[nH]c(-c4cnsn4)nc3cc21 29253433 HSVDPNSGIHJSLS-UHFFFAOYSA-N 285.332 2.311 0 1 CEAF C[C@H](O)C=CC[C@H]1C(=O)CC[C@@H]1CCCC(=O)O 2356742081 PXFGJCCEZSDTQK-SDDRHHMPSA-N 254.326 2.164 0 1 CEAF C[C@@H]1CCC(=O)[C@@H]2CC(=O)[C@H](C(C)(C)O)C[C@@]12C 2356817089 DHFKOIHDEUOUQI-RSQPEXBXSA-N 252.354 2.358 0 1 CEAF COc1cccc(C(F)(F)F)c1[C@@H]1OC(=O)NC1=O 27867603 UBRIQHBKKQYQKL-QMMMGPOBSA-N 275.182 2.022 0 1 CEAF O=C(NC1CC1)c1cccc(-c2cncc3nccn23)c1 61906526 VWGMDLCMFQQQLW-UHFFFAOYSA-N 278.315 2.289 0 3 CEAF Clc1cnc2nc(N3CCN4CCC3CC4)oc2c1 38458305 XJNOJISWTROLSF-UHFFFAOYSA-N 278.743 2.161 0 1 CEAF CN(CC1CCOCC1)[C@@H](C(=O)O)c1cccc(F)c1F 95386407 OKRYQAAGXQCKPR-CQSZACIVSA-N 299.317 2.449 0 1 CEAF CC1(C)O[C@H]2c3c(O)cccc3C(=O)C[C@H]2C[C@H]1O 238785230 IBCUBHKJUWDAGK-REAQECSSSA-N 262.305 2.196 0 1 CEAF Cc1cc(O)c(C(=O)CCCCCCC(=O)O)c(=O)o1 95582410 VBYFBCFSMJXJCU-UHFFFAOYSA-N 282.292 2.262 0 1 CEAF CCOC(=O)c1cnn(-c2ccc(OC)c(OC)c2)c1 621430246 QCBYXPFRVCUIQN-UHFFFAOYSA-N 276.292 2.066 0 1 CEAF NCCNCCNc1cc(C(F)(F)F)nc2ccccc12 473089051 QOWLLEYFKBHOGE-UHFFFAOYSA-N 298.312 2.214 0 1 CEAF NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1 490079999 MALIWYOYHSWZGF-UHFFFAOYSA-N 284.319 2.228 0 1 CEAF COC(=O)c1ccc2nc(Cc3cccc(OC)c3)[nH]c2n1 587930584 IODJGVRXNOAVTR-UHFFFAOYSA-N 297.314 2.344 0 1 CEAF O=C(O)[C@@H]1NC[C@@H]2CCc3nc4cccc5c4c(c3[C@H]21)CC5 587212575 SYGHIYBAPVPUCA-GLZQIGESSA-N 294.354 2.036 0 1 CEAF CN1CC[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1=O 587515540 UADHQLYTERWADY-QGZVFWFLSA-N 285.343 2.132 0 1 CEAF O=C1C=C(N2CCOCC2)CN1c1ccc(F)c(Cl)c1 13683779 ILARYGJCEKCIOV-UHFFFAOYSA-N 296.729 2.042 0 1 CEAF COc1ccc(C(=O)O[C@H]2CCN(C)C[C@@H]2C)cc1OC 169324900 GASMZJREKKLAOQ-AAEUAGOBSA-N 293.363 2.201 0 1 CEAF NCCNC(=O)c1ccc2[nH]nc(-c3ccc(F)cc3)c2c1 167639343 RVQRMCFFWQBUNF-UHFFFAOYSA-N 298.321 2.058 0 1 CEAF CC(C)=CC[C@H]1C(O)=C(C(=O)CC(C)C)C(=O)[C@@H]1O 203626269 QQVAPOXIKLJNTA-IINYFYTJSA-N 266.337 2.330 0 1 CEAF in-vitro Cc1ccc(C(=O)COC(=O)c2cccnc2N)cc1 25156825 LURFVAAYWURJOK-UHFFFAOYSA-N 270.288 2.012 0 1 CEAF COc1ccc([C@H]2OC(c3ccncc3)=NN2C)cc1OC 1643564 UGOAZFTURQHSCA-MRXNPFEDSA-N 299.330 2.421 0 1 CEAF Nc1[nH]nc2nc(N3CCCCC3)nc(-c3ccco3)c12 6565628 BNBBCKAANSSGDU-UHFFFAOYSA-N 284.323 2.185 0 1 CEAF COc1c2occ(C)c2cc2c(CO)cc(=O)oc12 27878590 FHTWFCIRJUWSTH-UHFFFAOYSA-N 260.245 2.349 0 1 CEAF CN(C)C(=O)n1c(=O)oc2c3ncccc3c(Cl)cc21 28251470 QMNHSBKSEAKYAH-UHFFFAOYSA-N 291.694 2.326 0 1 CEAF CC1=C[C@H](O)[C@@H]2[C@H](CC(C)=CCC1)O[C@H](O)[C@@H]2C 2356508276 SVNAAHXPZORAGX-FQKPHLNHSA-N 252.354 2.393 0 1 CEAF CCOC(=O)[C@@]1(c2ccc(OC)cc2)C[C@@H]1CN(C)C 26968348 IAUCPLJDBGXNHF-CZUORRHYSA-N 277.364 2.078 0 1 CEAF COC[C@@]1(O)[C@@]2(C)CC[C@@H](C2(C)C)[C@@]12CCC[C@@H]2O 2356745805 YMEIAOWQTAQOFT-RHMLRGBNSA-N 268.397 2.351 0 1 CEAF Cc1coc2c1C(=O)[C@H]1[C@@](C)(O)CCC(=O)[C@]1(C)C2 213115053 JSTVAWBAYPLCTK-ILXRZTDVSA-N 262.305 2.063 0 1 CEAF CCCCc1nc2nc(N)nc(N)c2cc1CCC 45210897 UYRRFEQGMKVSKC-UHFFFAOYSA-N 259.357 2.484 0 1 CEAF O=C(O)CNC(=O)c1ccc(-c2ccc(Cl)cc2)cn1 40620384 FZKYTGPJRDRDGA-UHFFFAOYSA-N 290.706 2.216 0 1 CEAF CC(=O)O[C@]12CCCCCC[C@@H]1[C@@]1(O)[C@H](O)CCC[C@H]12 254209864 YDWDAOOPPQNRKY-RBZJEDDUSA-N 282.380 2.164 0 1 CEAF CC(C)[C@@H]1CCc2cc3c(O)nc(O)nc3nc2C1 587561514 IYXBOLJYZBGODT-MRVPVSSYSA-N 259.309 2.197 0 1 CEAF Oc1ncnc2[nH]c([C@@H]3C[C@@]34CCc3ccccc34)nc12 586891133 SUQFQNHTHCOJFV-MEDUHNTESA-N 278.315 2.430 0 1 CEAF COc1cc2c3c(c1)O[C@](C)(c1cnn(C)c1C)[C@@H](C2)C3=O 587431331 JUPNSAZYEVNGEJ-SJCJKPOMSA-N 298.342 2.400 0 1 CEAF Cc1cncc2nc(-c3cccc(NC(N)=O)c3)[nH]c12 587242577 UUNKFKTXSHTXNK-UHFFFAOYSA-N 267.292 2.424 0 1 CEAF Nc1cccc(C(=O)O)c1-c1nc2cc3cn[nH]c3cc2[nH]1 587249034 AOGUHMWOANWPLA-UHFFFAOYSA-N 293.286 2.387 0 1 CEAF COc1cc2c3c(c1)O[C@]1(CCN4CCC[C@H]4C1)[C@@H](C2)C3=O 587439397 VHLZCDKNCULSFU-YEWDVWPNSA-N 299.370 2.440 0 1 CEAF C1=C(c2nc3ccc(CN4CCOCC4)cc3[nH]2)CCO1 586914134 ZWLBFPISHWRDMN-UHFFFAOYSA-N 285.347 2.156 0 1 CEAF Cn1ccnc1[C@@]1(C(F)(F)F)NCCc2ccc(O)cc21 963344127 YZKNIACVEJZABW-ZDUSSCGKSA-N 297.280 2.077 0 1 CEAF CCc1c(C)[nH]c(=O)c(N(C)C)c1Cc1cccnc1 5847113 GGQHFKFVGKBRAL-UHFFFAOYSA-N 271.364 2.298 0 1 CEAF Cc1onc2c(=O)n([C@H](C)C(=O)O)nc(-c3ccccc3)c12 13797638 PYYSUEWHVPPZSU-MRVPVSSYSA-N 299.286 2.006 0 1 CEAF CN1C[C@H]2C[C@H](N3C(=O)Cc4ccccc43)C[C@H]1C2 169363776 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Cn1cc(O)nc1NC(=O)Nc1ccc(Cl)cc1 169719814 ZONSIJMMZHPGQZ-UHFFFAOYSA-N 266.688 2.423 0 1 CEAF CC=CCCCCC(=O)[C@@H](C)C(=O)N1CCC[C@H]1CO 2356401641 LCDBRGPJMWXDGF-KGLIPLIRSA-N 281.396 2.311 0 1 CEAF CC1=C([C@@H]2OC(=O)[C@@H]3CCC[C@H](C)[C@@]32C)C(=O)OC1 2356422985 LMDDBANVFKFESY-OUCVZQCGSA-N 264.321 2.228 0 1 CEAF O=C1C[C@@H](c2ccccc2)[C@@H](C(=O)Nc2ccccc2F)N1 4928260 DGLHYLVWMNJVEM-LRDDRELGSA-N 298.317 2.437 0 3 CEAF CC[C@H](C)[C@H](N)C(=O)NC(Cc1ccccc1)=C(O)O 100387145 RINRBYJTANBROJ-GWCFXTLKSA-N 278.352 2.004 0 1 CEAF endogenous,in-vitro Cc1nc2nc(NCc3cccs3)nn2c(O)c1C 103592617 JBKVREIXQCZQLV-UHFFFAOYSA-N 275.337 2.120 0 1 CEAF CCC[C@@H](O)C[C@@H](O)CCc1ccc(OC)c(O)c1 2356487646 HFYJJEQLJNVHJB-OLZOCXBDSA-N 268.353 2.245 0 1 CEAF CC(C)[C@@H]1C[C@]2(C)[C@H](CC1=O)C(=O)C[C@H](O)[C@@H]2C 2356799154 UBRWQSQZRBKSND-HJHSNUOESA-N 252.354 2.214 0 1 CEAF Cc1[nH]c2ccc(Br)cc2c1CC(=O)CNO 36159971 BLYBKYKSLNPVPG-UHFFFAOYSA-N 297.152 2.329 0 1 CEAF CCOC(=O)/C=C/n1nnnc1-c1cccc(Cl)c1 45496403 AKPYWQKUWHQHLC-VOTSOKGWSA-N 278.699 2.027 0 1 CEAF COC/C=C/[C@@H]1c2cc(O)c(OC)cc2CCN1C 45352087 HCKBUYXSIWUQJM-MUBLQREKSA-N 263.337 2.132 0 1 CEAF O[C@@]12[C@@H]3[C@H]4C[C@@H]5[C@@H]3[C@H]([C@@H]3[C@H]5[C@@H]4[C@H]31)N2Cc1ccc(F)cc1 261192000 ZNCNRWUMNFNHSO-RDZGJIMISA-N 283.346 2.086 0 1 CEAF CCS(=O)(=O)N1CCc2cc(-c3cccnc3)ccc21 299824505 LETUNMSUMCJDQA-UHFFFAOYSA-N 288.372 2.461 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)C[C@H](C1CCCC1)C3 587562352 XZKSKSWVLXXFDN-SECBINFHSA-N 271.320 2.341 0 1 CEAF O[C@H](c1nc2cccc(F)c2[nH]1)C1CCOCC1 586913210 JYVDBJVDZZOYEU-LBPRGKRZSA-N 250.273 2.162 0 1 CEAF Cc1ccc2c(ccc3nc(C4(O)CCOCC4)[nH]c32)n1 586912599 DNEUSGXWXAEUHR-UHFFFAOYSA-N 283.331 2.418 0 1 CEAF O=Cc1ccc(OCCc2nc3cccnc3[nH]2)cc1 587566244 CDAURAZGINQXJD-UHFFFAOYSA-N 267.288 2.392 0 1 CEAF O=C(/C=C/c1nc2cncnc2[nH]1)Nc1ccc(F)cc1 587166969 LLYAUAPDUAPOFJ-AATRIKPKSA-N 283.266 2.144 0 1 CEAF CC[C@H]1OCCC[C@@H]1c1nc2c(O)nc(S)nc2[nH]1 586913704 RRRSAOJYTXLUKC-NKWVEPMBSA-N 280.353 2.020 0 1 CEAF C=C(NOCCCCC(=O)O)c1cccc(C(=O)OC)c1 957684356 IRIXVNQTLQVZRZ-UHFFFAOYSA-N 293.319 2.220 0 1 CEAF O=C1N[C@H]2c3c(Cl)sc(Cl)c3[C@@H](O)[C@H]2O1 5842578 SGJYEIIBAFYVAY-LMVFSUKVSA-N 266.105 2.251 0 1 CEAF CC(C)n1cc(C(=O)c2ccccc2O)ccc1=O 169699082 GVWUICWEYABUCF-UHFFFAOYSA-N 257.289 2.366 0 1 CEAF COCCNc1ccnc(-c2ccccc2CN(C)C)n1 4267970 HFPWEIRNAPIVQX-UHFFFAOYSA-N 286.379 2.264 0 1 CEAF CC1(C)N([O])C(c2ccccc2F)=[N+]([O-])C1(C)C 101110151 FKLWMKIKBPLPBF-UHFFFAOYSA-N 251.281 2.301 0 1 CEAF O=C(Nc1ncnc2nc(-c3ccccc3)[nH]c12)C1CC1 58502249 SZHSZSHYCLCLBY-UHFFFAOYSA-N 279.303 2.368 0 1 CEAF C[C@@H](c1ccc(Cl)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1 53243155 UVUVUARELZEAFV-XDTLVQLUSA-N 284.762 2.341 0 1 CEAF CC(C)C(=O)c1c(O)cc(OCC[C@H](C)C(=O)O)cc1O 2356528397 WHTNIOMNMFEVRZ-VIFPVBQESA-N 296.319 2.426 0 1 CEAF CC(C)CC(=O)[C@@H](O)Cc1c[nH]c2c(O)cccc12 2356851482 QHYULLQXFCDIDX-AWEZNQCLSA-N 261.321 2.392 0 1 CEAF Nc1ncc(Cc2cc(Cl)c(N)c(Cl)c2)c(N)n1 27181080 WTIRTQHTGPHRMQ-UHFFFAOYSA-N 284.150 2.121 0 1 CEAF CCN(CC)CC(=O)Nc1c2c(nc3c1CCC3)CCC2 198582 UWFSKEXOVKGEGW-UHFFFAOYSA-N 287.407 2.339 0 1 CEAF biogenic Cc1nc(N2CCC[C@@H](O)C2)c2c(n1)[nH]c1ccc(O)cc12 221387651 IWCWOULUAVTFER-LLVKDONJSA-N 298.346 2.086 0 1 CEAF COc1c2c(nc3ccc(O)cc13)OC(C)(C)[C@@H](O)C2 238782750 BMPYOQPJESJVEJ-LBPRGKRZSA-N 275.304 2.023 0 1 CEAF NS(=O)(=O)c1ccc(Nc2ncsc2Cl)cc1 473133394 ZKSRFWKWFIBKIE-UHFFFAOYSA-N 289.769 2.188 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cc(C)n(C)n1)O2 587390361 GUXOWYWKPJXNSY-INIZCTEOSA-N 285.347 2.500 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@@H](N)C1)O2 587388311 ACXJCRHGKNLBBB-MEBBXXQBSA-N 260.337 2.183 0 1 CEAF CC[C@H](C)c1nc2ccc(S(=O)(=O)O)cc2[nH]1 587955318 HIQHNDUWZZSUAJ-ZETCQYMHSA-N 254.311 2.323 0 1 CEAF Cc1cccc2nc(CC[C@@H](N)C(=O)OC(C)(C)C)[nH]c12 587256319 GCXMVCLSMSYAQE-LLVKDONJSA-N 289.379 2.473 0 1 CEAF Nc1ncnc2[nH]c(COC/C=C/c3ccccc3)nc12 587780867 KQZFSLAAUYHGMZ-QPJJXVBHSA-N 281.319 2.165 0 1 CEAF Clc1cnc(Cl)c2[nH]c(C[C@@H]3COCCO3)nc12 586909877 JVZLZGKUCREMEU-ZCFIWIBFSA-N 288.134 2.223 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1nccn1C)O2 587391827 UGBUPSDEKDGTSM-GFCCVEGCSA-N 257.293 2.017 0 1 CEAF COc1cccc([C@H](C)Cc2nc3c(N)ncnc3[nH]2)c1 587932798 VVQIBJUQUHLNPK-SECBINFHSA-N 283.335 2.290 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccnc1O)O2 587394462 VLKGMFUJZGILLP-CYBMUJFWSA-N 270.288 2.384 0 1 CEAF Cc1ccc(/C=C/C(=O)N2CCC=CS2(=O)=O)cc1 1772575710 RKMOHHOLKCVBMI-CMDGGOBGSA-N 277.345 2.084 0 1 CEAF CC(=O)CC[C@H]1O[C@H](O)[C@@]2(O)C(C)(C)CCC[C@@]12C 15159281 YXWNIIPDTTWZIJ-PAPYEOQZSA-N 270.369 2.020 0 1 CEAF O=c1[nH]nc(CCc2cccc([N+](=O)[O-])c2)c2c1CCCC2 167836699 WVQIKXDKYBWVQS-UHFFFAOYSA-N 299.330 2.342 0 1 CEAF CC(=O)CC[C@@H](/C=C/[C@@]1(CO)CCC(=O)O1)C(C)C 209540542 KIKKXDGMUYGHQT-CSIFZYERSA-N 268.353 2.252 0 1 CEAF O=C(NCCc1ccncc1)c1nc(-c2ccccc2)no1 1857581477 QNTFKFLLTUOSKJ-UHFFFAOYSA-N 294.314 2.104 0 1 CEAF O[C@@H]1O[C@@H](c2ccc[nH]2)C(F)(F)C(F)(F)C1(F)F 1654477 MWHKDGHGGMZVKU-NTSWFWBYSA-N 275.148 2.310 0 1 CEAF CCCCNC(=O)[C@@H]1CC(=O)N(C2CCCCCC2)C1 2933324 MCUDBXQHVPUMTO-CYBMUJFWSA-N 280.412 2.474 0 1 CEAF C[C@@H](O)C1(CNc2cc(Cl)nc(N)n2)CCCC1 6442833 LLMXWHVAWXXDQY-MRVPVSSYSA-N 270.764 2.065 0 1 CEAF C[C@@H]1CCCN([C@@]2(O)C(=O)Nc3ccc(Cl)cc32)C1 6721029 FOSJPPHEAAXQPF-OTYXRUKQSA-N 280.755 2.169 0 3 CEAF CC(=C1[C@H]2C=C[C@@H]1[C@@H]1C(=O)NC(=O)[C@@H]21)c1ccccc1 7991458 FRLZAGNPTZJUDI-NEBZKDRISA-N 265.312 2.165 0 1 CEAF O=C(c1ccccc1)[C@](O)(Cn1cncn1)c1ccccc1 26009123 AVUAAOVIRAEOSW-KRWDZBQOSA-N 293.326 2.049 0 1 CEAF NC1=C[C@H](C(=O)c2ccncc2)c2nc3ccccc3nc21 102982297 OGCQPZHOIFQKIG-NSHDSACASA-N 288.310 2.305 0 1 CEAF O=C(c1cc(-c2ccccc2)co1)N1C[C@H]2CNC[C@@H]2C1 114154364 VZTZBWKJSNARCS-HUUCEWRRSA-N 282.343 2.238 0 1 CEAF Cn1c(=O)n(Cc2nc3ccccc3[nH]2)c2ccccc21 28570659 XDXYJOCWXWDWPQ-UHFFFAOYSA-N 278.315 2.265 0 1 CEAF C[C@]1(CO)CCC[C@@]23CO[C@@H]4OCC(=CC[C@@H]12)[C@H]43 100779635 VNQZAZXRYYZGBO-XPABHHOTSA-N 250.338 2.104 0 1 CEAF endogenous,in-man CCN(CC)CCC(=O)Oc1ccc(NC(C)=O)cc1 72121389 MOOQRIPWMQMIKZ-UHFFFAOYSA-N 278.352 2.282 0 1 CEAF COc1cccc(-c2nc(Cn3nc(N)cc3C)co2)c1 72185392 BDZDBDUXOYDWGG-UHFFFAOYSA-N 284.319 2.486 0 1 CEAF CC[C@@H](C)n1c(Br)nc2c(N)ncnc21 40836619 HDNHXVSBLXMYPH-RXMQYKEDSA-N 270.134 2.142 0 1 CEAF in-vivo N[C@@H](c1ccccc1)C(O)(c1cccnc1)c1cccnc1 49071368 BBACDJSPZTWBIB-KRWDZBQOSA-N 291.354 2.413 0 1 CEAF in-vivo CC(C)N(C(=N)Nc1cccc(C(N)=O)c1)C(C)C 40894763 HVGCHPMJHZCWDW-UHFFFAOYSA-N 262.357 2.251 0 1 CEAF COc1ccc2nc(SC)c3c(C)ncn3c2n1 49034855 ULFVHIFZKHFUFI-UHFFFAOYSA-N 260.322 2.316 0 1 CEAF CCCc1nn(C)c2c(O)nc(-c3cccc(C)n3)nc12 84596560 BONWMSXPAIBYHX-UHFFFAOYSA-N 283.335 2.392 0 1 CEAF O=C(O)c1cnn(-c2ccc(-c3ccco3)cn2)c1 40828797 UCSJUVJWOHZWMS-UHFFFAOYSA-N 255.233 2.226 0 1 CEAF COc1ccc(C(F)(F)F)c[n+]1CCCCCO 96938835 RLSBFGUVZDGEMG-UHFFFAOYSA-N 264.267 2.164 0 1 CEAF NC1=N[C@@H](CCc2ccc(F)c(C(F)(F)F)c2)CO1 149152655 GFTKPORTZOYJCL-QMMMGPOBSA-N 276.233 2.491 0 1 CEAF COc1cc2c3c(c1)O[C@](C)(c1ccnn1C)[C@@H](C2)C3=O 587433466 YRRCZCRGZZBAPJ-ZBEGNZNMSA-N 284.315 2.092 0 1 CEAF COc1ccc([C@H](O)[C@H](C)c2nc3cc(=N)[nH]cc3[nH]2)cc1 587938172 UHCOEKOOOJJLJH-BJOHPYRUSA-N 298.346 2.216 0 1 CEAF CCOC(=O)Cc1nc2cc(Cl)c(Cl)nc2[nH]1 587777813 ZCGQOLHDDJDPOS-UHFFFAOYSA-N 274.107 2.370 0 1 CEAF COc1cc2c3c(c1)O[C@@]1(CCN(C(C)C)C1)[C@@H](C2)C3=O 587435574 GOKJSPZUDWBPLV-SUMWQHHRSA-N 287.359 2.296 0 1 CEAF CN(C)c1ncccc1-c1nc2cc3[nH]c(O)nc3cc2[nH]1 587196161 REXRXZDXGNXYND-UHFFFAOYSA-N 294.318 2.273 0 1 CEAF Nc1ncnc2[nH]c(CCc3cc(F)c(F)c(F)c3)nc12 587138033 CLTCLPNMPFYIAN-UHFFFAOYSA-N 293.252 2.138 0 1 CEAF CCCOc1cccc(Cc2nc3c(N)ncnc3[nH]2)c1 587778447 KLGHSOSNEHLWQW-UHFFFAOYSA-N 283.335 2.315 0 1 CEAF CCCC/C=C/c1nc2ccc(S(N)(=O)=O)cc2[nH]1 587964961 FPUQQAUJFRYVBU-AATRIKPKSA-N 279.365 2.414 0 1 CEAF CN(C)[C@H](c1ccc(F)cc1)c1nc2cc[nH]c(=N)c2[nH]1 587164692 ZBTSVEDDECTXCD-CYBMUJFWSA-N 285.326 2.161 0 1 CEAF N[C@@H](Cc1onc(O)c1-c1ccc2ccccc2c1)C(=O)O 13472522 WSJVPOMJYXGEDF-LBPRGKRZSA-N 298.298 2.155 0 1 CEAF Cc1noc(NS(=O)(=O)c2ccc(N(C)C)cc2)c1C 13602363 WCXNJFBONDLQBP-UHFFFAOYSA-N 295.364 2.158 0 1 CEAF COC(=O)/C1=C\CC2=C(C)C(=O)O[C@]2(O)C/C(C)=C/CC1 14453656 JJBYNXWWHZATHW-KQFRSWGHSA-N 292.331 2.168 0 1 CEAF Cc1cc(=O)c2c3c(c(C)c(O)c2o1)OC[C@@H](C)C3=O 2356418718 UBEVIVQJKIDVDM-ZCFIWIBFSA-N 274.272 2.327 0 1 CEAF CC[C@@H](O)CC[C@H]1Cc2c(C)c(O)c(C)c(O)c2C(=O)O1 2356379592 ZYFJMOYLJGSVMD-MNOVXSKESA-N 294.347 2.347 0 1 CEAF CC(C)[C@@H]1C=C[C@@](C)(O)CCC=C(CO)C[C@H]1O 2356383374 KNKUQTYESRPETI-ZNMIVQPWSA-N 254.370 2.029 0 1 CEAF CCN1c2ncccc2C(=O)N(C)c2ccc(NC)nc21 6385172 BWCZNIUFCCTZBR-UHFFFAOYSA-N 283.335 2.266 0 1 CEAF CC1(C)ON=C(c2ccc(C(F)(F)F)cc2)NC1=O 61902245 KMJBLEKORFKIHF-UHFFFAOYSA-N 272.226 2.292 0 3 CEAF CCNc1nc2ccc(F)cc2n2c(CC)nnc12 26376021 GFKJZJPRZMGCJZ-UHFFFAOYSA-N 259.288 2.411 0 1 CEAF CCNC(=O)c1ccc(C(=O)C(F)(F)F)s1 29069849 XYMSMXPTPHUKFO-UHFFFAOYSA-N 251.229 2.243 0 1 CEAF CCCC[C@H](C=C[C@H](O)CC=CC(=O)O)OC(C)=O 2356596629 OLAUQXWOXCGMJB-CHWSQXEVSA-N 270.325 2.056 0 1 CEAF CC(C)(O)C1=CC[C@](C)(O)[C@@H]2CC[C@@](C)(O)[C@@H]2C1 2356737089 SEBVZSBGRGYWSJ-RJZRQDKASA-N 254.370 2.006 0 1 CEAF C[C@H](C=C[C@H](O)C(C)(C)O)C1CCC(C)(NC=O)CC1 2356808125 YMDJSBKHYHXAKC-RXFTYZNJSA-N 283.412 2.005 0 1 CEAF COC(=O)C1=C(C)/C(=C/NNc2ccccc2)N=C1C 38165713 KIWQFWNADRJITR-LCYFTJDESA-N 271.320 2.409 0 3 CEAF CC(C)[C@]1(O)C(=O)C[C@H](C)[C@@]12CC[C@H](C)C(=O)C2 34484389 LSSIJCQOMTUIIN-GVARAGBVSA-N 252.354 2.358 0 1 CEAF CN1CCN(C(=O)c2cc3cc(Cl)cc(F)c3[nH]2)CC1 84671023 POEMXBPCUYZPQT-UHFFFAOYSA-N 295.745 2.348 0 1 CEAF CCC[C@@H](OC(=O)c1ccccc1OC(C)=O)O[N+](=O)[O-] 148047750 IXGUBQONUDQWHQ-LBPRGKRZSA-N 297.263 2.103 0 1 CEAF CNc1c(F)cccc1-c1nc2c(O)nc(S)nc2[nH]1 587136336 YMGITWGEAKSYKN-UHFFFAOYSA-N 291.311 2.195 0 1 CEAF Cc1cncc2nc(-c3c(N)cccc3C(=O)O)[nH]c12 587251058 XFAVHHFTEXXHPD-UHFFFAOYSA-N 268.276 2.214 0 1 CEAF COc1cc2c3c(c1)O[C@](C)(c1cncnc1)[C@@H](C2)C3=O 587437351 YLCCMMYGPYRKGF-BLLLJJGKSA-N 282.299 2.148 0 1 CEAF N=C(N)c1ccc2nc(-c3ccc(F)c(N)c3)[nH]c2c1 587139209 BQZCFAGFHCFTGJ-UHFFFAOYSA-N 269.283 2.235 0 1 CEAF CCSc1ccccc1-c1ncc(C(=O)O)c(=O)[nH]1 169334198 HLNAWUZGEIUSEM-UHFFFAOYSA-N 276.317 2.247 0 1 CEAF Oc1ccc2c(c1)[C@@H](c1ncnn1C1CCCC1)NCC2 963350376 BDJRKLDPILFGDM-HNNXBMFYSA-N 284.363 2.334 0 1 CEAF CC(=O)c1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2 13741316 FABYOVQWDMCGIB-UHFFFAOYSA-N 289.722 2.314 0 1 CEAF COC(C/C=C/[C@H](O)COCc1ccccc1)OC 13879064 VKXCRTBCUCAGPE-MRZGDXHCSA-N 266.337 2.129 0 3 CEAF CON1c2ccccc2[C@]2(CN=C(SC)S2)[C@H]1O 14713574 YMIMEAOCSJOCSI-ZYHUDNBSSA-N 282.390 2.048 0 1 CEAF endogenous,in-man c1ccc(CCN[C@H]2[C@H]3[C@H]4C[C@H]5[C@H]3C[C@@H]3[C@@H]5[C@@H]4[C@H]23)nc1 169300512 DUZKXKAAUHDBQA-FGFHYKELSA-N 266.388 2.360 0 1 CEAF O=C(c1cc(-c2ccoc2)co1)N1C[C@H]2CNC[C@@H](C2)C1 169711270 IZPVPOQQZHFDPW-VXGBXAGGSA-N 286.331 2.221 0 1 CEAF COc1cccc2c1O[C@H]1c3ccccc3OC[C@]1(O)C2 1647786 JMFKDROYJIGIGN-DLBZAZTESA-N 284.311 2.495 0 1 CEAF Cc1ccc(C)c([C@@H](C)S(=O)(=O)c2cccc[n+]2[O-])c1 3586964 SMPPYMOPSFKMQX-CYBMUJFWSA-N 291.372 2.472 0 1 CEAF CN(C)CCNC(=O)c1nc2cccc3cccc([nH]1)c32 26182005 PDRLWSSBAJSIIE-UHFFFAOYSA-N 282.347 2.008 0 1 CEAF Fc1cccc(CCN[C@]23O[C@@H]4[C@H]5[C@H]6C[C@@H]([C@@H]52)[C@@H]2[C@H]6[C@@H]4[C@@H]23)c1 101309743 CWYDYWFZPBTTIM-GCKHZTDYSA-N 297.373 2.441 0 1 CEAF O=C(c1ccccc1)C(Cn1ccnc1)Cn1ccnc1 28874360 XHFBWINZVVOXDX-UHFFFAOYSA-N 280.331 2.279 0 1 CEAF Cc1nccn1C(=O)c1nn(C)c2c1COc1ccccc1-2 20484898 GKWLIFYMSIRTPN-UHFFFAOYSA-N 294.314 2.173 0 1 CEAF CCOC(=O)[C@]1(C)CCCN1C(=O)c1cccc(F)c1 61929324 TZSISSWZTXGSMA-HNNXBMFYSA-N 279.311 2.384 0 3 CEAF COc1cc(OC)cc(-c2cc3cnc(N)cc3nc2N)c1 21289531 XXQRJTXNOCEQLF-UHFFFAOYSA-N 296.330 2.478 0 1 CEAF CC1(C)C(=O)Nc2cc3[nH]c(-c4c[nH]cn4)nc3cc21 29253437 OJCUJNMKUBZCSI-UHFFFAOYSA-N 267.292 2.183 0 1 CEAF CC(C)(C)N(O)/C=C1\C(c2ccccc2)=NO[N+]1=O 211772207 NZCMNMKVCXOUTF-PKNBQFBNSA-N 262.289 2.446 0 1 CEAF COc1cc2ccc(C(=N)N)cc2c(OC)c1OC 71788661 QLXGNGBLQNIQSM-UHFFFAOYSA-N 260.293 2.150 0 1 CEAF COc1cccc(CN[C@@]23O[C@@H]4[C@H]5[C@@H]2[C@H]2C[C@@H]5[C@@H]5[C@@H]2[C@@H]3[C@H]45)c1 195198643 BVSAGBIUPBGQAE-STACCDCKSA-N 295.382 2.268 0 1 CEAF CN(CCO)c1cc(Oc2ccccc2Cl)ncn1 82067878 VOUOXKGSGSZMCD-UHFFFAOYSA-N 279.727 2.351 0 1 CEAF Cn1cc(Nc2cnccc2C(=O)O)c2cccnc21 149571461 RBGNHCYGFBRIRO-UHFFFAOYSA-N 268.276 2.410 0 1 CEAF in-vitro O=[N+](Nc1ccccc1CO)c1ccccc1CO 149954101 XGAXCTJCPLCMTL-UHFFFAOYSA-N 259.285 2.109 0 1 CEAF O=C1C[C@H]2[C@H](C=C[C@@H]3O[C@H](c4ccccc4)CC(=O)[C@@H]32)O1 238768241 OQUOFUKUVBXLGA-YLVYSCNESA-N 284.311 2.203 0 1 CEAF NC(=O)c1cccc2c1C(=O)N(CCCc1ccccc1)C2 143742612 JGWQDYTVDJMRNI-UHFFFAOYSA-N 294.354 2.374 0 1 CEAF CO[C@@]12C[C@@H]3CCC[C@@H](C)[C@]3(C)[C@@H](O)C1=C(C)C(=O)O2 238765424 UTOHVMLCPJSXEB-ZSRJJNFASA-N 280.364 2.410 0 1 CEAF CC(C)(O)[C@@]12CC[C@@](C)(O1)[C@H]1CC[C@@](C)(O)[C@H]1C2 238761475 HLMKZPFNWBGPSS-ADNNSEGNSA-N 254.370 2.246 0 1 CEAF CN(CCc1ccccc1)[C@@H]1[C@@H]2[C@@H]3C(=O)[C@H]4[C@@H]5C[C@@H]([C@@H]2[C@H]53)[C@H]41 261111514 IDXFKHDXIHNWAI-QRIUSTGUSA-N 293.410 2.486 0 1 CEAF COc1nccc2nc(-c3cccc(CN)c3)[nH]c12 587246675 LJKSZWACAUDJNX-UHFFFAOYSA-N 254.293 2.092 0 1 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WAZRIBIDVKNFFE-RFSPMECJSA-N 250.338 2.149 0 1 CEAF endogenous,in-man COCC(=O)Cc1nc2ccc(OC(F)(F)F)cc2[nH]1 587562665 BWIRKWYXXSDZBJ-UHFFFAOYSA-N 288.225 2.220 0 1 CEAF N=c1[nH]ccc2nc(-c3cncc(C(F)(F)F)c3)[nH]c12 587115189 HPAMWBXINZKSQU-UHFFFAOYSA-N 279.225 2.451 0 1 CEAF COc1cc2c3c(c1)O[C@@H](c1cccnc1N)[C@@H](C2)C3=O 587430960 CPHOEOHCFPKQOQ-NHYWBVRUSA-N 282.299 2.161 0 1 CEAF NC1CCC(c2nc3cc4c(cc3[nH]2)NC(=O)CC4)CC1 587256949 WSFKPXHURCCCEJ-UHFFFAOYSA-N 284.363 2.433 0 1 CEAF NC1CCC(c2nc3ccc(CCO)cc3[nH]2)CC1 587256713 OTWKHBLCSFFFFG-UHFFFAOYSA-N 259.353 2.083 0 1 CEAF COc1c(F)cc(-c2nc3cnncc3[nH]2)cc1F 587134563 JPPOVYGHRNHHNM-UHFFFAOYSA-N 262.219 2.307 0 1 CEAF FC(F)COc1cccc(-c2nc3cnncc3[nH]2)n1 587122149 BPKUBFCWXIOHFA-UHFFFAOYSA-N 277.234 2.059 0 1 CEAF CN[C@H]1CCN2CCc3c([nH]c4ccccc34)[C@@H]2C1 169321534 BSLOAXMBORIDEA-NHYWBVRUSA-N 255.365 2.449 0 1 CEAF Cc1cc2c(cc1O)[C@@]1(CCC1(C)C)N[C@H](C(=O)O)C2 963493420 VYSYAVCEITXNSQ-BLLLJJGKSA-N 275.348 2.315 0 1 CEAF CN1CCC(C)([C@@H]2NCCc3c(C(=O)O)cccc32)CC1 963131757 OHTALBKJEYDDSI-OAHLLOKOSA-N 288.391 2.304 0 1 CEAF CCCn1nccc1-c1ccccc1NCC1=NCCN1 13488556 HEOQNUWDRLFQCS-UHFFFAOYSA-N 283.379 2.374 0 1 CEAF CC(C)CNC1=C[C@H]2NC(=O)C=C(C(F)(F)F)[C@H]2C=C1 101108334 SASHGXYHGZNOCU-ZYHUDNBSSA-N 286.297 2.289 0 1 CEAF CCCOC(=O)[C@@]1(c2ccccc2)C[C@@H]1CN(C)C 26989970 IKAJUOJCFVXTST-GDBMZVCRSA-N 261.365 2.459 0 1 CEAF CC1(C)CC(=O)NN=C1c1ccc(-n2ccnc2)cc1 29467312 NGSONCDERBFJNP-UHFFFAOYSA-N 268.320 2.123 0 1 CEAF COc1ccc([C@@H]2CNC(=O)C2)cc1OCC(C)C 29235785 AGQGSLHQIUKIEO-LBPRGKRZSA-N 263.337 2.334 0 1 CEAF Cc1[nH]c(=O)c(C=O)c2c1C[C@@H](c1ccncc1)CC2 27108277 JXVTZYUZPWFGQF-LBPRGKRZSA-N 268.316 2.163 0 1 CEAF CCc1cccc(NC(=O)c2cnc(N(C)C)nc2)c1 21930653 JIMYFQXQHAOLMZ-UHFFFAOYSA-N 270.336 2.357 0 1 CEAF CCO[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@H]1O 36389497 UCLKQWHJVUDTFJ-CABCVRRESA-N 290.315 2.403 0 3 CEAF C[C@@H](O)Cc1nsc(Nc2ccc([C@@H](C)O)cc2)n1 82051798 YPMRREXZOHDZPH-RKDXNWHRSA-N 279.365 2.258 0 1 CEAF c1ccc(CN[C@]23O[C@@H]4[C@H]5[C@@H]2[C@H]2C[C@@H]5[C@@H]5[C@@H]2[C@@H]3[C@H]45)cc1 195193731 AVESFRBKERIICX-WDELBTQKSA-N 265.356 2.259 0 1 CEAF CCCC[C@H](C)/C=C1\CN2CCC[C@H]2[C@@](C)(O)[C@@H]1O 143492249 LWXKAVPXEDNHLL-BKTFRGKASA-N 267.413 2.329 0 1 CEAF NCCC[C@@H](Cc1cn([C@@H]2C[C@H]3CC[C@H]2C3)cn1)C(=O)O 261138887 MSFPTFZXHMPOFF-PWNZVWSESA-N 291.395 2.226 0 1 CEAF COc1cc2c3c(c1)O[C@](C)(c1cc[nH]c(=N)c1)[C@@H](C2)C3=O 587434140 RMLYURDSQPNURA-YVEFUNNKSA-N 296.326 2.166 0 1 CEAF O=C1CCc2cc3nc(C4=COCC4)[nH]c3cc2N1 586914016 YOTKLDQGVAGKDU-UHFFFAOYSA-N 255.277 2.209 0 1 CEAF N[C@@H]1CC[C@H](c2nc3c(F)cnc(Br)c3[nH]2)C1 587247600 UMPIRWJLLJFGBJ-NTSWFWBYSA-N 299.147 2.454 0 1 CEAF COC(=O)C[C@H](C)Cc1nc2ccc(F)cc2[nH]1 587784271 GTRYGONHFHSIEP-MRVPVSSYSA-N 250.273 2.444 0 1 CEAF Cc1c(Cl)c(=O)oc2cc(OS(C)(=O)=O)ccc12 1772583672 BUFYQLCUVMWLQJ-UHFFFAOYSA-N 288.708 2.093 0 1 CEAF O=C1N=C2Nc3ccccc3C(=O)N2/C1=C/c1ccco1 5823129 LRJVINWJIBXJMU-XYOKQWHBSA-N 279.255 2.085 0 1 CEAF COc1cc2c(cc1O)C(=O)[C@H](Cc1cnc[nH]1)CC2 14946273 WELZQXLNHFGFLE-JTQLQIEISA-N 272.304 2.112 0 1 CEAF O[C@@]12[C@H]3[C@H]4[C@@H]5C[C@@H]6[C@H]4[C@@H]3[C@@H]([C@H]6[C@H]51)N2CCc1cccc(F)c1 169357353 FYGREZKTJIXWIH-KMOFNUPMSA-N 297.373 2.129 0 1 CEAF CC(C)CC(=N)[PH](O)(O)C[C@H](CC(C)C)C(=O)O 169717702 FPDNRYGCFIRICC-JTQLQIEISA-N 279.317 2.321 0 1 CEAF C[C@H](CO)[C@@H]1C=CC[C@](C)([C@@H](CO)c2ccccc2)N1 2356331522 YSUCNWVIMFLBPV-BSWAZPDLSA-N 275.392 2.068 0 1 CEAF CCCc1cc(O)n2nc(NCc3cccs3)nc2n1 9332376 UJPDSOXNCCGZEZ-UHFFFAOYSA-N 289.364 2.456 0 1 CEAF O=C1CC[C@H](CCC(=O)OCc2ccc(Cl)cc2)N1 27555749 IOUSNVRNQGPHID-GFCCVEGCSA-N 281.739 2.442 0 1 CEAF C/C=C(\NC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C)C(=O)O 26026051 VYBILTRRTIVQON-FBHVHMQKSA-N 251.326 2.329 0 1 CEAF COc1ccc(C(=O)O[C@H]2C[C@@H]3CCC[C@@H]2N3)cc1 100858338 KLOGCBKESFNFLP-UBHSHLNASA-N 261.321 2.135 0 1 CEAF Cc1ccc(-c2ccc(C(=O)NCC(=O)O)c(O)c2)cc1 117534790 POKDHYRFSOQLCV-UHFFFAOYSA-N 285.299 2.182 0 1 CEAF CC[C@H](C)C(NC(=O)[C@@H](N)Cc1ccccc1)=C(O)O 69487676 OZCAGYSZBZXJMT-JQWIXIFHSA-N 278.352 2.004 0 1 CEAF endogenous,in-vitro COc1cccc(OC)c1-c1cnc(NC(C)=O)cn1 61905943 UHOSJENFPZFHMH-UHFFFAOYSA-N 273.292 2.119 0 3 CEAF CCOC(=O)[C@]1(C)CCCN1C(=O)c1ccccc1OC 61907542 XNKNIUNTLOHCKO-INIZCTEOSA-N 291.347 2.253 0 3 CEAF O=C(O)[C@@H]1CC=C[C@@H]2CCN(C3CCCCC3)C(=O)[C@H]21 36388124 FRUSERMQRBBPRT-MRVWCRGKSA-N 277.364 2.445 0 1 CEAF C=Cc1ccc2c(c1)[C@@]1(C[C@@H]1C(=O)OCC)C(=O)N2 34817205 MEVYIBCLUVDDTE-IAQYHMDHSA-N 257.289 2.103 0 1 CEAF O=C(CN1CCCC1)Nc1nsc2ccccc12 40379499 CURGBYCUWLMCAX-UHFFFAOYSA-N 261.350 2.331 0 1 CEAF Cc1coc2c1C(=O)[C@H]1[C@@H](C)CC[C@H](O)[C@]1(C)C2=O 238757203 JJNFKVZLWYKHPC-RVSOZZRVSA-N 262.305 2.380 0 1 CEAF C[C@H]1C[C@H]2CC(=O)C[C@@]3(C1)[C@H]2CCCN3CCCO 299849124 YCNYNASSMKILCM-SDADXPQNSA-N 265.397 2.229 0 1 CEAF NC(=O)[C@H]1CCCc2c(-c3ccc(F)cc3)n[nH]c21 299861053 HOPUKNCFDKBHMU-NSHDSACASA-N 259.284 2.121 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)([C@@H](C)OC)[C@@H](C2)C3=O 587438115 CLIKIRMZAAMPCT-SXKNGAHQSA-N 262.305 2.236 0 1 CEAF COc1cc2c3c(c1)O[C@](C)(c1ccncc1N)[C@@H](C2)C3=O 587433097 NKXQKWGNHHIIPD-YVEFUNNKSA-N 296.326 2.335 0 1 CEAF COc1cc2nc(Cc3cccnc3N)[nH]c2cc1OC 587253901 NMTOEPROSXNZDW-UHFFFAOYSA-N 284.319 2.148 0 1 CEAF NC(=O)N1CCc2sccc2[C@]12C(=O)Cc1ccccc12 962719034 ZDRMLXPJVOOUNY-MRXNPFEDSA-N 298.367 2.054 0 1 CEAF Cc1nc2c3cnn(-c4ccccc4)c3nc(C)n2n1 1857533974 HEFJOPWKDHSLLS-UHFFFAOYSA-N 264.292 2.080 0 1 CEAF COc1ccc(-c2cn3c(O)cc(C)nc3n2)cc1 1857604925 NKGWUKWPIJODIW-UHFFFAOYSA-N 255.277 2.419 0 1 CEAF O=c1c2c(F)c(F)c(F)c(F)c2sc2nccn12 12967615 PDYJWECYSBQFPG-UHFFFAOYSA-N 274.198 2.466 0 1 CEAF CCn1cc(C(N)=O)c(=O)c2ccc(-c3ccccn3)cc21 5848244 QFDATAGWFQYEIX-UHFFFAOYSA-N 293.326 2.182 0 1 CEAF COc1ccc2ccc(=O)oc2c1OCC[C@H](C)CO 13481616 JIDBOVMHSLMAAN-JTQLQIEISA-N 278.304 2.199 0 1 CEAF COc1ccc([C@@H]2NC(=S)N=C(C)[C@@H]2C(C)=O)cc1 169724640 BFKQGJLLYFERDF-OLZOCXBDSA-N 276.361 2.291 0 1 CEAF CSc1nnc2c(n1)O[C@@H](C)Nc1ccccc1-2 86028 SDLNVCHYYOOUJZ-ZETCQYMHSA-N 260.322 2.411 0 1 CEAF CC(C)NC[C@@H](O)COc1cccc2cccc(O)c12 26842465 JGLQXORGAMZOJX-CYBMUJFWSA-N 275.348 2.283 0 1 CEAF CC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCC1 9286835 SBCLVFYATBRIFA-UHFFFAOYSA-N 276.361 2.255 0 1 CEAF CCN(Cc1ccccc1)c1ccc2nc(N)nc(N)c2n1 26569585 SDOGGYNCBCZSLG-UHFFFAOYSA-N 294.362 2.216 0 1 CEAF CC(=O)Nc1nnc(C(=O)c2ccc(C)cc2)s1 64573713 QSDCGOZXBHVRIN-UHFFFAOYSA-N 261.306 2.036 0 1 CEAF CC(C)[C@]1(O)C[C@H]2[C@@](C)(CCC[C@@]2(C)O)C[C@H]1O 2356601170 MHKITYMDDXOTNX-XPABHHOTSA-N 256.386 2.086 0 1 CEAF C[C@@H]1CCC[C@]2(C)C(=O)[C@H]([C@@H](O)C(=O)O)CC[C@@]12C 2356750853 IAEQYZWSXCQPFB-KAEXTRBYSA-N 268.353 2.244 0 1 CEAF COC1=C2C[C@@H](C(C)(C)O)O[C@@H]2N(C)c2c(O)cccc21 2356869502 XMZVHOUPMBHAEW-WFASDCNBSA-N 291.347 2.085 0 1 CEAF C[C@H](N)c1csc(Nc2ccc(S(C)(=O)=O)cc2)n1 61925554 HCURZWOTSBDPEU-QMMMGPOBSA-N 297.405 2.310 0 3 CEAF CC(C)CNC(=N)NC(=N)Nc1ccc(F)c(F)c1 1911580005 VSSXWJTXUPTTTD-UHFFFAOYSA-N 269.299 2.081 0 1 CEAF CCOC(=O)c1nc(O)c2cc(CC)sc2n1 39240744 HXHDRFRHKUIBLX-UHFFFAOYSA-N 252.295 2.136 0 1 CEAF Cc1cc(C)nc(N2C[C@H]3ON=C(c4ccccc4)[C@H]3C2)n1 74378695 TUWFZVBXZPZKPA-LSDHHAIUSA-N 294.358 2.333 0 3 CEAF O=C(c1ccc(F)cc1)[C@H]1CN=C2C=CC=CN2C1 43080445 MYSLBAFASLRSGF-LBPRGKRZSA-N 256.280 2.422 0 1 CEAF COc1ccc(C(=O)O[C@@H]2C[C@@H]3CC[C@H](C2)N3C)cc1 238747914 JOROTINCCHPFDK-NHAGDIPZSA-N 275.348 2.477 0 1 CEAF Oc1nc(O)c2ccc(-c3ccc(Cl)cn3)nc2n1 587368383 JAVHCFNOAIHRNO-UHFFFAOYSA-N 274.667 2.151 0 1 CEAF C[C@H](c1ccc(N(C)C)cc1)c1nc2cnnc(O)c2[nH]1 587195738 LQVUQAHJLOUPMG-SECBINFHSA-N 283.335 2.276 0 1 CEAF Cc1cnc2[nH]c(Cc3ccc(C(=O)O)cc3N)nc2c1 587249746 MAFMTXJEFYEZDP-UHFFFAOYSA-N 282.303 2.138 0 1 CEAF CC(C)c1nc(-c2ccc3c(O)nc(O)nc3n2)co1 587555484 OSBMWFAOVUCICS-UHFFFAOYSA-N 272.264 2.214 0 1 CEAF CC(=O)c1ccc2nc(C[S@](=O)CC3CC3)[nH]c2c1 586958981 KTEGLJORZVVPTP-LJQANCHMSA-N 276.361 2.424 0 1 CEAF O=c1c2cc(Cl)ccc2cnn1-c1cncc(Cl)n1 587651277 GKKDWMYEXLRJMA-UHFFFAOYSA-N 293.113 2.483 0 1 CEAF N[C@@H](c1ccsc1)c1nc2ccc(C(=O)O)cc2[nH]1 587026129 UXHXKFVFGHPMKB-NSHDSACASA-N 273.317 2.371 0 1 CEAF Cc1cccc(SCc2cnc3nc(N)nc(N)c3n2)c1 5892723 BJEHFQWNCMHCBT-UHFFFAOYSA-N 298.375 2.185 0 1 CEAF CCOc1ccccc1NC(=O)CCc1nnc(S)o1 5962366 GCISXYKTVYZSHJ-UHFFFAOYSA-N 293.348 2.328 0 1 CEAF NCCCCNC(=O)c1cc2c3ccccc3nc-2c[nH]1 101483504 HHXADLDLNGMFOX-UHFFFAOYSA-N 282.347 2.136 0 1 CEAF C[C@@]1(C(=O)O)CCn2c(C(=O)c3ccccc3)ccc21 25998050 COYXTYZCEMYRIC-MRXNPFEDSA-N 269.300 2.465 0 1 CEAF CC(=O)c1cccc(-c2cc(=O)cc(N3CCOCC3)o2)c1 101077057 MUGFHNCVHGYLEQ-UHFFFAOYSA-N 299.326 2.346 0 1 CEAF in-vivo COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@H]1c1ccccc1)N2C 26500702 OMBOXYLBBHNWHL-QPSCCSFWSA-N 259.349 2.426 0 1 CEAF CCN1C(=O)C(=O)N(c2cc(Cl)ccc2C)C1=S 27749593 LTTGSHXOUXAZPK-UHFFFAOYSA-N 282.752 2.128 0 1 CEAF Cc1ccc2n(c1)cc(-c1ccc(C(=N)NO)cc1)[n+]2C 26834370 AJJFNRJXEUCYHO-UHFFFAOYSA-N 281.339 2.043 0 1 CEAF CC1=CC[C@H](O)[C@]2(C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12 238740587 DGIMMEWTLSCNGO-ZDDLAMDLSA-N 250.338 2.291 0 1 CEAF COc1ccc(C=O)c(-c2nc3nccc(N)c3[nH]2)c1OC 587796770 QBFKBVRPMUVVEV-UHFFFAOYSA-N 298.302 2.037 0 1 CEAF COc1cc2c3c(c1)O[C@](C)(c1cnc(C)nc1)[C@@H](C2)C3=O 587436534 QFYBKOFXOBQACG-SUMWQHHRSA-N 296.326 2.456 0 1 CEAF COc1cnc(-c2nc3nccc(N)c3[nH]2)cc1Cl 587064233 FWMKSOKIDZFOGQ-UHFFFAOYSA-N 275.699 2.264 0 1 CEAF C[C@H]1CCO[C@H](c2nc3ccc(S(C)(=O)=O)cc3[nH]2)C1 586916996 JTAQRNCHDKARIU-ZANVPECISA-N 294.376 2.454 0 1 CEAF CC[C@H](C)c1ccc2[nH]c(C)c(C[C@H](N)C(N)=O)c2c1 587643477 UPLPIFARSFWJPL-XPTSAGLGSA-N 273.380 2.345 0 1 CEAF O=C(O)/C=C/c1cnn(-c2cccc(Br)c2)n1 169345761 UWDVVEJGQCUEDX-SNAWJCMRSA-N 294.108 2.128 0 1 CEAF CN1CCN(c2ncc3c(n2)Sc2ccccc2N3)CC1 1857750860 DUQUBNBSFWDSDB-UHFFFAOYSA-N 299.403 2.437 0 1 CEAF Cc1cc(O)ccc1S(=O)(=O)c1ccc(N)cc1 26466721 KAXQVOWVMMYCNV-UHFFFAOYSA-N 263.318 2.116 0 1 CEAF CS(=O)(=O)c1ccc2nc(-c3ccccc3)n(O)c2c1 28957154 ZJFNHKCVRIDVIW-UHFFFAOYSA-N 288.328 2.344 0 1 CEAF COc1ccnc(N2Cc3cnc(C(C)(C)C)nc3C2)n1 67694782 APCIKIPCXCARFM-UHFFFAOYSA-N 285.351 2.093 0 1 CEAF CC(C)NC(=O)Nc1ccnn1C[C@@H](O)c1ccccc1 28702083 DYTLINKYFYKDNE-CYBMUJFWSA-N 288.351 2.147 0 1 CEAF CC(C)NC(=O)Nc1ccnn1C[C@H](O)c1ccccc1 28702085 DYTLINKYFYKDNE-ZDUSSCGKSA-N 288.351 2.147 0 1 CEAF C[C@H]1C=C[C@@H]2[C@@H](O)[C@H](C)CC[C@H]2[C@@]1(C)C(=O)CCO 2356719200 QICPCLSKODQDII-XDJSOMLNSA-N 266.381 2.173 0 1 CEAF CC(=O)O[C@H]1[C@@H]2C(=C(C)C[C@@H](O)[C@H]1C(C)C)CC[C@@]2(C)O 2356785043 REJCNTXYQCAGNA-NQNKBUKLSA-N 296.407 2.432 0 1 CEAF COC(=O)[C@@H]1[C@@H](c2ccccc2)C[C@H]2CC[C@@H]1N2C 26982517 OMBOXYLBBHNWHL-APIJFGDWSA-N 259.349 2.426 0 1 CEAF CC1=CC(C)=C2C(=O)N[C@@H](c3cccs3)N=C2N1 40424895 KYAFCFALRONWBB-NSHDSACASA-N 259.334 2.099 0 1 CEAF CN1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2Cc1ccccc1 95894196 HHHBSOTYGHTQER-QRVBRYPASA-N 294.398 2.465 0 1 CEAF Cc1c(CO)cnc2c1NC(=O)c1cccnc1N2C1CC1 36430419 KBTDQXBDXHLWSY-UHFFFAOYSA-N 296.330 2.144 0 1 CEAF COc1cncc(N)c1-c1nc2cc(C(C)=O)ccc2[nH]1 587254909 YGUXHXHDADPIEU-UHFFFAOYSA-N 282.303 2.418 0 1 CEAF CN[C@H](c1cccnc1)c1nc2ccnc(Cl)c2[nH]1 587225932 ZJLKBPCQCDGPSI-SNVBAGLBSA-N 273.727 2.315 0 1 CEAF Nc1cc2nc([C@@H]3COc4ccccc4O3)[nH]c2cc1N 586918188 KZVBQDQKJLMGCI-AWEZNQCLSA-N 282.303 2.240 0 1 CEAF N[C@@H](c1nc2cccc(C(F)(F)F)c2[nH]1)C1COC1 587255705 NYDNEMBCUCMVNA-SECBINFHSA-N 271.242 2.228 0 1 CEAF N=c1cc2nc([C@H](O)c3ccccc3Cl)[nH]c2c[nH]1 587059699 UHRLNGXQNRAABR-GFCCVEGCSA-N 274.711 2.106 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(c1cncnc1)[C@@H](C2)C3=O 587437352 YLCCMMYGPYRKGF-LRDDRELGSA-N 282.299 2.148 0 1 CEAF CN(Cc1ccncn1)[C@@H]1CCCc2cccnc21 1857754359 MNALCHUSVLVHTJ-CQSZACIVSA-N 254.337 2.381 0 1 CEAF CCOC(=O)c1c(N)sc2c1[C@@](C)(C(=O)OCC)CC2 5835929 FGMKGQCGPZRWDW-AWEZNQCLSA-N 297.376 2.274 0 1 CEAF O=c1c(-c2cc[nH]n2)c[nH]c2c(Cc3ccccc3)cnn12 1857756672 QLXAWSJTSRDECK-UHFFFAOYSA-N 291.314 2.004 0 1 CEAF NC1=NC[C@H](c2ccccn2)[C@H]1c1ccc(F)cc1 1622323 JZSQXHGUNCACPO-TZMCWYRMSA-N 255.296 2.459 0 1 CEAF CCN(CC)C1=C[C@H]2NC(=O)C=C(C(F)(F)F)[C@H]2C=C1 101488042 RFRYFMLSGCYLAU-ZYHUDNBSSA-N 286.297 2.385 0 1 CEAF O=C1Oc2cc(O)ccc2[C@@H]2Oc3ccc(O)cc3[C@H]12 2356485102 SIFPXKDIKFJDLT-KBPBESRZSA-N 270.240 2.234 0 1 CEAF OCCNc1nc(-c2nccs2)c2sccc2n1 29047517 CAQGMMDINLWTBJ-UHFFFAOYSA-N 278.362 2.219 0 1 CEAF COc1c(O)ccc(C(=O)C[C@H]2CCCCN2)c1OC 2356597570 MCMMIRWNWGZONI-SNVBAGLBSA-N 279.336 2.124 0 1 CEAF COc1ccc(-c2cnc3cccc(C(N)=O)c3n2)cc1 34051131 XLKSSLKAULIQEE-UHFFFAOYSA-N 279.299 2.404 0 1 CEAF in-vivo CCNc1nc(-n2ncc3ccccc32)nc(N)c1Cl 217114096 MTUZRJLBYWQACL-UHFFFAOYSA-N 288.742 2.483 0 1 CEAF Oc1ccc2cc1Oc1ccc(cc1)C[C@@H]1CN[C@@H](CN1)C2 33806642 UOLONRFQMXQQFB-HUUCEWRRSA-N 296.370 2.213 0 1 CEAF in-vitro C[C@@H]1NCCN2C(=O)c3c(cccc3C(F)(F)F)[C@H]12 35271795 NVKCCPZQJAJISN-CPCISQLKSA-N 270.254 2.194 0 1 CEAF c1ccc(CCN[C@]23O[C@H]4[C@H]5[C@@H]2[C@H]2C[C@@H]5[C@@H]5[C@@H]2[C@@H]3[C@H]45)cc1 195010526 BYVQTJXYHQZWAC-PFFRKPRUSA-N 279.383 2.302 0 1 CEAF COC(=O)CCCC1=NCCc2cc(OC)c(OC)cc21 84669431 KQWBVBKASOXVHZ-UHFFFAOYSA-N 291.347 2.392 0 1 CEAF CC/C(=C\c1ccccc1OC[C@@H](O)CNC(C)C)CO 40466423 NSELJLYSHRXTMA-IDJPSDCMSA-N 293.407 2.210 0 1 CEAF O=C(O)c1ccc2c(c1)[C@H](CO)[C@@H](c1ccc(O)cc1)O2 238756093 ACJPWQXRDQNVEB-DZGCQCFKSA-N 286.283 2.300 0 1 CEAF O[C@@H](c1nc2cncnc2[nH]1)c1ccccc1Cl 587058997 KPSMGFCKBKOZNW-SNVBAGLBSA-N 260.684 2.088 0 1 CEAF Fc1cc2[nH]c([C@H]3CCOC3)nc2cc1-n1cccn1 586913017 ZESFPWRDRBFVTJ-VIFPVBQESA-N 272.283 2.392 0 1 CEAF CC(C)(C)c1[nH]c2ccc(S(C)(=O)=O)cc2c1N 587650753 SODGFYBBVOUXGL-UHFFFAOYSA-N 266.366 2.451 0 1 CEAF COc1cc2c3c(c1)O[C@]1(CC=Cn4ccnc41)[C@@H](C2)C3=O 587436292 NBUYCUKEQXEVHO-YVEFUNNKSA-N 294.310 2.409 0 1 CEAF C[C@H]1SCC[C@]12NCCc1nc3ccccn3c12 962979729 ACLKYUUZEOZYDC-YGRLFVJLSA-N 259.378 2.201 0 1 CEAF C[C@H]1CN(CCC(=O)O)CC[C@@]1(C)c1cccc(O)c1 144397559 LWJSDUSABZLIKQ-BLLLJJGKSA-N 277.364 2.466 0 1 CEAF Cn1cncc1C(=O)C1=NCCc2c1[nH]c1ccccc21 14885582 IJKIHZRUYVBEGK-UHFFFAOYSA-N 278.315 2.130 0 1 CEAF CN(C)C1=NC(=O)[C@@H](Cc2c[nH]c3ccccc23)S1 169315682 UPSMFFZOZGRRGM-GFCCVEGCSA-N 273.361 2.270 0 1 CEAF N#CN1CC[C@@H](NC(=O)c2cccc(-c3ccccc3)n2)C1 1857558516 ALQDOFUKVWMNOO-CQSZACIVSA-N 292.342 2.034 0 1 CEAF CC[C@H]1[C@H](NC(=O)OC)C(=O)N1[C@@H](C)c1ccccc1 1651633 DCKCSFPCQOLPRX-DRZSPHRISA-N 276.336 2.093 0 1 CEAF C[C@@H]1C[C@H]2[C@H](O)c3nc(O)ccc3[C@@]3(C1)NCCC[C@H]23 2356413837 BFDHEKFEPMAOLG-AOAJKDEYSA-N 274.364 2.075 0 1 CEAF O=C(O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@H]2CC[C@@H]1C2 29222148 DLJJMKFNJONCGD-GBJTYRQASA-N 287.359 2.235 0 1 CEAF COC(=O)[C@H]1[C@@H](c2cccc(F)c2)C[C@H]2CC[C@H]1N2 101027515 CKYDEMLAGYDNBA-SYQHCUMBSA-N 263.312 2.223 0 1 CEAF CCc1nnc2n1N=C(c1ccccc1)[C@@H](OC)S2 103174332 TTZZFHCSUDMIIM-LBPRGKRZSA-N 274.349 2.171 0 1 CEAF COc1ccccc1[C@H](O)[C@H](O)Cc1ccccc1 2356606005 ZBOLOTNDIOODIO-ZBFHGGJFSA-N 258.317 2.332 0 1 CEAF C[C@H](CCOc1c[nH]c2ccccc12)[C@@H](O)CC(=O)O 2356760558 VBGXMGYLOMZFPU-MFKMUULPSA-N 277.320 2.409 0 1 CEAF CC(=O)OC[C@@]1(C)C=Cc2cc(C(=O)O)ccc2O1 2356805700 VJZZBDLJOJHQIR-CQSZACIVSA-N 262.261 2.112 0 1 CEAF CC(=O)CC[C@@H]1[C@@H]2[C@H](O)N(C=O)[C@]1(C)CC[C@@H]2C(C)C 2356826594 HYCXVFDSARVHBA-DGXTUMSLSA-N 281.396 2.203 0 1 CEAF O=C1c2c(cc(Cl)cc2C(F)(F)F)[C@@H]2CNCCN12 35272936 RCIIYIDXACVAQP-VIFPVBQESA-N 290.672 2.459 0 1 CEAF CCOC(=O)c1c[nH]c2ccn3cc(C(C)C)nc3c2c1=O 84634358 PXPUXCNJHNLURZ-UHFFFAOYSA-N 299.330 2.476 0 1 CEAF Cn1cc(-c2ccc(O)cc2)c(=O)c2c(O)cc(O)cc21 40891787 ZSTFESIXYYUQRP-UHFFFAOYSA-N 283.283 2.322 0 1 CEAF Cc1ccc([C@@H]2C[C@H]3CC[C@@H]([C@H]2C(N)=O)N3C)cc1 253640258 JUCKUCRGESCGCX-QPSCCSFWSA-N 258.365 2.047 0 1 CEAF C[C@]1(c2nc3cnncc3[nH]2)C=C(c2ccccc2F)NO1 587158496 XFBJFLIHOUIVFG-OAHLLOKOSA-N 297.293 2.283 0 1 CEAF Brc1ccnc2[nH]c([C@H]3CCOC3)nc12 586911341 HFLHMMSIDCFKGI-LURJTMIESA-N 268.114 2.224 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccn(C)n1)O2 587392931 XRNVEMSYIHOWPO-CYBMUJFWSA-N 257.293 2.017 0 1 CEAF O=C1CSC[C@@H](c2nc3ccc4c(c3[nH]2)CCCC4)N1 587043715 UTOPJZKEOOHKSW-LBPRGKRZSA-N 287.388 2.346 0 1 CEAF Cc1sc2c(c1C)C(=O)N/C(=C\SCCN)N2 958054858 PUBJHQDUPMOWJT-VMPITWQZSA-N 269.395 2.011 0 1 CEAF Cc1cc2c(cc1F)[C@]1(CC=Cn3c(C=O)cnc31)NCC2 962095892 YCWCAMSIGXUZLR-KRWDZBQOSA-N 297.333 2.407 0 1 CEAF COc1cc(/C=C2\SC(=O)N(C)C2=O)c(C)cc1O 1857572096 YPWUQIBRKZODEX-WDZFZDKYSA-N 279.317 2.375 0 1 CEAF COc1cc2oc(C)cc(=O)c2c(O)c1C[C@@H](C)C(=O)O 13385319 PGNZZMHLFVIKEG-SSDOTTSWSA-N 292.287 2.079 0 1 CEAF Nc1ncnc2c1nc(Cl)n2Cc1ccccc1 13492462 ULXNXCOVSNXXBE-UHFFFAOYSA-N 259.700 2.110 0 1 CEAF CCc1ccc(NC(=O)[C@H]2[C@H](C(=O)O)[C@@H]3CC[C@H]2O3)cc1 169690060 URSPNXKDALRRBJ-XJFOESAGSA-N 289.331 2.066 0 1 CEAF CC1(N=c2[nH]c(-c3cnco3)nc3cnccc23)CC1 1857597560 CCXXJRZPBSLRBT-UHFFFAOYSA-N 267.292 2.066 0 1 CEAF C[C@H](c1ccc(Br)cc1)C(C(=O)O)C(=O)O 1618257 TYGVBFOMMPIOEY-ZCFIWIBFSA-N 287.109 2.338 0 1 CEAF CC(=CC[C@@]12CCN(C)[C@@H]1Nc1ccccc12)CO 2356418861 YUFJTBNXHFFQKN-HOTGVXAUSA-N 258.365 2.340 0 1 CEAF CC(C)[C@]1(O)CC[C@]2(C)CC[C@H](O)[C@@](C)(O)[C@@H]2C1 2356384976 DGEGVZSXMYNXLE-QTVXIADOSA-N 256.386 2.086 0 1 CEAF CCCCOC(=O)[C@H]1[C@H](C(=O)OCCCC)[C@H]2CC[C@H]1O2 105496329 PYJMIPFOSSSQPP-AAVRWANBSA-N 298.379 2.467 0 1 CEAF CCNC[C@H]1C[C@@]1(C(=O)N(CC)CC)c1ccccc1 29127573 BHAREOZDRRGSHA-NVXWUHKLSA-N 274.408 2.422 0 1 CEAF CN[C@H]1Cc2c[nH]c3cccc(c23)[C@@H]1C=C(C)CO 2356478107 SAHHMCVYMGARBT-ZFWWWQNUSA-N 256.349 2.334 0 1 CEAF CC(C)C(=O)c1c(O)ccc2c1O[C@H](C(C)(C)O)C2 40379045 SARQIFQXVJEXIY-NSHDSACASA-N 264.321 2.305 0 1 CEAF biogenic,in-vitro Cc1nn(C)cc1-c1ccnc(N(C)Cc2ccoc2)n1 48356915 QIOACHXSWYDBSP-UHFFFAOYSA-N 283.335 2.415 0 1 CEAF CCCCC[C@@H](O)CC(=O)NCc1ccc(O)c(OC)c1 95574096 OPIQNMDVTYVMIB-CYBMUJFWSA-N 295.379 2.348 0 1 CEAF CCN(CC)C[C@@H](O)Cn1cc(C(=O)O)c2ccccc21 299862639 JZGUHPFQSABXEO-GFCCVEGCSA-N 290.363 2.042 0 1 CEAF COC(=O)[C@H]1C[C@H]1c1ccc(-c2nc3ncncc3[nH]2)cc1 587783980 CCYPNQKCVUUPQB-RYUDHWBXSA-N 294.314 2.296 0 1 CEAF COc1ccc([C@H](O)[C@@H](C)c2nc3c(N)ccnc3[nH]2)cc1 587938140 TVDFMVCRUMBHCI-YMTOWFKASA-N 298.346 2.386 0 1 CEAF Cc1cc2c(O)nc(O)nc2nc1-c1ccc(F)cc1O 587368502 RHDCXFPTWOGHQF-UHFFFAOYSA-N 287.250 2.256 0 1 CEAF C[C@H](Cc1nc2cncc(Br)c2[nH]1)N(C)C 587191083 KPYMNHPRFSPZBE-SSDOTTSWSA-N 283.173 2.213 0 1 CEAF Cc1ccc2c(ccc3nc([C@H](O)C(C)(C)CO)[nH]c32)n1 586900637 IDHCJAPKOIOFIL-AWEZNQCLSA-N 285.347 2.471 0 1 CEAF O=c1[nH]c2ccccc2n2nc(-c3ccccc3)nc12 13677395 OZBRJYNXLLCKFI-UHFFFAOYSA-N 262.272 2.238 0 1 CEAF CC1=C[C@H]2[C@H](C=C1)S(=O)(=O)N1C[C@@]21c1ccccc1 17218756 UPHYXNAFEYWKJC-LSVZVQIISA-N 273.357 2.042 0 1 CEAF CS(=O)(=O)n1c2ccccc2c2cc(N)ccc21 27093455 KSQOKFSZSULXJO-UHFFFAOYSA-N 260.318 2.184 0 1 CEAF CC(C)NC(=O)[C@H]1CC(=O)N(C2CCCCCC2)C1 219074 LUZFAPQUSXWBBK-LBPRGKRZSA-N 266.385 2.082 0 1 CEAF CC[C@H](C)NC(=O)[C@H]1CCC(=O)N1Cc1ccc(F)cc1 220936 NRBKDHAIUJRTHV-SMDDNHRTSA-N 292.354 2.231 0 1 CEAF Cc1ccc(Oc2cc(-n3cncn3)ncn2)cc1 384976 WLAIRHJRHIJYGF-UHFFFAOYSA-N 253.265 2.158 0 1 CEAF CC(=CNNc1nc(C)cc(C)n1)c1cccnc1 2356316239 OISHQGZNXSJDIA-UHFFFAOYSA-N 255.325 2.466 0 1 CEAF CC(C=CC1CC1)=C[C@@H]1[C@H](O)[C@@](C)(O)[C@H]2CCCCN12 2356334123 ABNQIBOOQKGLRG-NCOADZHNSA-N 277.408 2.248 0 1 CEAF CC1(C)OC[C@H](COC(=O)C=Cc2ccc(O)cc2)O1 2356446342 FUKGNSLDUOSYKO-ZDUSSCGKSA-N 278.304 2.100 0 1 CEAF Nc1nc2ccc(F)cc2n2c(C(F)(F)F)nnc12 26378036 GYNKKKFNGKPORG-UHFFFAOYSA-N 271.177 2.018 0 1 CEAF Cc1c(CCO)c(O)oc2nnc(-c3ccccc3)c1-2 101492316 KKOOFQBSGFTASN-UHFFFAOYSA-N 270.288 2.390 0 1 CEAF CCC(C)(C)c1ccc2oc(N)c(C(N)=O)c(=O)c2c1 103194588 LMPISOZNRVZPGX-UHFFFAOYSA-N 274.320 2.162 0 1 CEAF CN1CCOc2cc(OC(=O)c3ccccc3)cnc21 66112214 DTNUUARSOITKQB-UHFFFAOYSA-N 270.288 2.129 0 1 CEAF CCCCc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1C 29486759 BZNNNNPZTVYENR-UHFFFAOYSA-N 273.336 2.458 0 1 CEAF CN1CC[C@]23CC[C@@H](O)C[C@H]2Oc2cccc(c23)C1 2356760731 IYVSXSLYJLAZAT-XNRPHZJLSA-N 259.349 2.066 0 1 CEAF CC[C@@H](C)CNc1nc(N2CCCN(C)CC2)ncc1C 82201974 QMHYBEJUDRLZFF-CYBMUJFWSA-N 291.443 2.385 0 1 CEAF CCCCNC(=O)Oc1ccc(C2=NCCO2)cc1 43079942 ORBKZFCLQPOQBA-UHFFFAOYSA-N 262.309 2.352 0 1 CEAF CN(C)c1cccc(Cc2ccc(C(=O)NO)cc2)c1 146102193 CWNMJLXJUMJDHO-UHFFFAOYSA-N 270.332 2.462 0 1 CEAF CCCCN1C[C@H]2CC[C@H](O)[C@H]1CN2Cc1ccccc1 253680310 YPLKWRMDGQZCBK-KURKYZTESA-N 288.435 2.496 0 1 CEAF C[C@H]1C[C@@]23CCN(C)[C@@H](Cc4ccc(O)cc42)[C@]3(C)O1 299856879 KOIWWLNSZWPHPI-SPOWBLRKSA-N 273.376 2.458 0 1 CEAF Cn1cc(-c2cnc3ccc(=NCC4CC4)[nH]c3c2)cn1 473103978 NKLDIMDPRFSNOK-UHFFFAOYSA-N 279.347 2.274 0 1 CEAF CCNC(=O)CCc1nc2c(Cl)cnc(Cl)c2[nH]1 587230545 LRYDBDMGZBKOHA-UHFFFAOYSA-N 287.150 2.333 0 1 CEAF COc1cc2nc(-c3cccc(CO)c3)[nH]c2cn1 586894751 CESMTDPYYFRFSD-UHFFFAOYSA-N 255.277 2.126 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnc3ccnn3c1)O2 587394359 FMACIOXEKILXOW-CQSZACIVSA-N 294.314 2.326 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCOC[C@H]1C)O2 587407626 DDYHBEYLARQSRV-MEBBXXQBSA-N 261.321 2.338 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)([C@H](C)n1cncn1)[C@@H](C2)C3=O 587431151 IREHQNTUBFKXGI-HCYDYPBKSA-N 299.330 2.054 0 1 CEAF NC(=O)Cc1nc(NCc2ccccc2)c2ccccc2n1 1772644406 QDRAEXWSWSOQJD-UHFFFAOYSA-N 292.342 2.270 0 1 CEAF Cn1ccnc1-c1nnn(-c2ccc(Cl)c(Cl)c2)n1 12726052 JAVFODZMFFLEFL-UHFFFAOYSA-N 295.133 2.370 0 3 CEAF CCCCCC[C@H]([C@@H](C)O)n1cc2c(N)ncnc2n1 13671362 PSAZDCCGGKBZJY-ZYHUDNBSSA-N 277.372 2.301 0 1 CEAF CCCSc1nsnc1O[C@H]1CN2CC[C@@H]1C2 13777603 LEVQETFXKSZNCR-BDAKNGLRSA-N 271.411 2.123 0 1 CEAF CC(=O)N[C@@H]1CCN2CCc3c([nH]c4ccccc34)[C@@H]2C1 169321584 SGIXMQUVYFVIAF-WBMJQRKESA-N 283.375 2.366 0 1 CEAF CC(C)(C)N1C(=O)C=C(c2cccs2)S1(=O)=O 1857597688 ZEJXILZKNWYIPA-UHFFFAOYSA-N 271.363 2.060 0 1 CEAF O[C@@]1(c2ccc(C3OCCCO3)cc2)CN2CCC1CC2 26744658 YXISPSZRYQWDQP-QGZVFWFLSA-N 289.375 2.035 0 1 CEAF CC1(C)Cc2cc(C(=O)O)c3c(c2C1=O)COCC3 1618889 QHVDYQSAGZQSFY-UHFFFAOYSA-N 260.289 2.223 0 1 CEAF O=C1C=C(C(F)(F)F)[C@@H]2C=CC(NC3CCC3)=C[C@@H]2N1 102202152 YPJAPHLMGLPEGR-JQWIXIFHSA-N 284.281 2.186 0 1 CEAF CCSc1nc2n(-c3ccc(C)cc3)[nH]cc-2c(=O)n1 100455755 XUNUAZVFMKYQLD-UHFFFAOYSA-N 286.360 2.481 0 3 CEAF O=C(NN1CCc2cc(O)ccc21)c1ccccc1 27985092 JKZRDYVCKFRNAG-UHFFFAOYSA-N 254.289 2.100 0 1 CEAF C/C=C\CN1Cc2cccc3[nH]c(=O)n(c23)C[C@@H]1C 27849457 BXSCALBOIWKKQO-BYCRGOAPSA-N 257.337 2.110 0 1 CEAF Cc1ccc(NC(=O)C[C@H](C)NCCc2c[nH]cn2)cc1 26255858 OILYHGUWEKVOQT-ZDUSSCGKSA-N 286.379 2.268 0 1 CEAF COc1ccc([C@@]23CCN[C@H]2CC(=O)CC3)cc1OC 2356594514 VCPNTULCGKJXQB-JKSUJKDBSA-N 275.348 2.057 0 1 CEAF CCCCN(C=O)[C@H](CC)C(=O)NC1CCCCC1 2356872949 ZCEMUSIBGBIRQF-CQSZACIVSA-N 268.401 2.472 0 1 CEAF CC1=C(C(=O)OC(C)C)[C@@H](c2ccco2)NC(=O)N1C 76217901 MRDSPCILMPBNJU-GFCCVEGCSA-N 278.308 2.201 0 1 CEAF Nc1ncc(-c2cccnc2)c(-c2ccccc2O)n1 40880738 UEOMVOXMCMBVML-UHFFFAOYSA-N 264.288 2.493 0 1 CEAF COc1ccc(Cc2cnc3nc(N)nc(N)c3c2C)cc1 45168697 ZTDQMHFNVWXQJO-UHFFFAOYSA-N 295.346 2.097 0 1 CEAF CC(=O)Nc1ccc2nc(NCCN(C)C)ccc2c1 43076275 RAZDPCCEDAYGDC-UHFFFAOYSA-N 272.352 2.167 0 1 CEAF CCOC(=O)C1=C(C)NC(=O)C[C@H]1c1ccsc1 653726531 HBMCHAKKSHYVGL-JTQLQIEISA-N 265.334 2.189 0 1 CEAF COc1cnc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cn1 587393290 FJYPZZQUXKVKTA-CYBMUJFWSA-N 285.303 2.082 0 1 CEAF O=C(CCc1ccccc1)c1nc2ncncc2[nH]1 587954242 KRCVVCVYXPBGRQ-UHFFFAOYSA-N 252.277 2.168 0 1 CEAF O=C(Cc1cccnc1)n1ncc2ccc(Cl)cc2c1=O 587652082 KTMNEAUFQCSWMR-UHFFFAOYSA-N 299.717 2.328 0 1 CEAF CC(C)(C)[C@H](N)c1nc2cc(C(=O)O)c(F)cc2[nH]1 587257820 OPUVEDYBENZQIE-SNVBAGLBSA-N 265.288 2.446 0 1 CEAF CC(C)(C)c1ccc2nc([C@@]3(N)CCOC3)[nH]c2c1 587248060 BHNONELEIIHNTP-OAHLLOKOSA-N 259.353 2.435 0 1 CEAF Cc1ncc([C@H]2NCCc3c(C)ccnc32)c(C)n1 963084575 FFEFCAAOPUZUOH-OAHLLOKOSA-N 254.337 2.032 0 1 CEAF CC(C)c1nn(C)c2c1[C@@H](c1cnc3[nH]cncc1-3)NCC2 962919010 OMLPTPXXUAXVNO-OAHLLOKOSA-N 296.378 2.002 0 1 CEAF Cc1ccnc2c1CCN[C@@]21C(=O)Sc2ccccc21 963077042 VFKVLIWECXJAPX-MRXNPFEDSA-N 282.368 2.412 0 1 CEAF COc1c(Cl)cc([C@H](O)[C@@H](C)O)cc1Cl 13451579 MDZJODGNHBYYAE-MLUIRONXSA-N 251.109 2.416 0 1 CEAF COC(=O)C1=C(c2ccc(OC)cc2)OC(=O)C1(C)C 15933803 YUJXUAYAIMUPMW-UHFFFAOYSA-N 276.288 2.162 0 3 CEAF COc1ccc(Cl)c2c1C[C@@H](CN1CCOCC1)C2=O 169319325 ZXZIQNHFIYPEJG-JTQLQIEISA-N 295.766 2.036 0 1 CEAF NCCC[C@@H](Cc1cn(C2CCCCC2)cn1)C(=O)O 169698738 FNFACZYHQHRMSK-LBPRGKRZSA-N 279.384 2.371 0 1 CEAF CCC(C)(C)NC[C@@H](O)COC(=O)c1ccccc1F 25972206 GEMZLPWAZAYNNW-LLVKDONJSA-N 283.343 2.122 0 1 CEAF CC(=O)Nc1nn2c(-c3ccccc3C)nnc2s1 6818039 QNCXWZLUAACEJG-UHFFFAOYSA-N 273.321 2.120 0 1 CEAF CCCn1nc(C)c(C(=O)c2ccccc2OC)c1N 29209166 QYWJZSWIQBXNKH-UHFFFAOYSA-N 273.336 2.423 0 1 CEAF CC1(C)C[C@H]1C(=O)N/C(=C\CCCCCCCN)C(=O)O 26023948 ZWGWBXZBMPQGAZ-VWLVURMCSA-N 296.411 2.417 0 1 CEAF CC(C)C[C@H](CSCC(=O)O)NC(=O)c1ccccn1 28014775 JJCBVJUSPYBQSR-LLVKDONJSA-N 296.392 2.044 0 1 CEAF C[C@@H]1C[C@@H]2C[C@@]3(C)C[C@@]2(O)[C@](C)(OC3=O)C12CC2 2356721918 SJQJRTVZDXKENK-VEQZDLLVSA-N 250.338 2.269 0 1 CEAF CC(=O)OCCC(=O)[C@@H]1C(C)=C[C@H](O)[C@@H]2C[C@H](C)CC[C@H]12 2356800650 QFIGERUCAGJGAS-ASNJMGECSA-N 294.391 2.498 0 1 CEAF CC1=NN(C2=NC(=O)CS2)[C@@H](c2ccccc2)C1 38314148 KEFICSBRXNGBIL-LLVKDONJSA-N 259.334 2.439 0 1 CEAF CC(C)(c1nc2c(C(N)=O)cccc2[nH]1)N1CCCCC1 40936594 DGRRONUEGQIKCT-UHFFFAOYSA-N 286.379 2.383 0 1 CEAF C[C@@H]1CC[C@@H]2[C@@H](C)C(=O)O[C@H]3O[C@@]4(C)CC[C@@H]1[C@@]32O4 195242814 ZQGMLVQZBIKKMP-JZDLMRFASA-N 266.337 2.463 0 1 CEAF O=S1(=O)N=C(Nc2ccccc2)O[C@H]2CCCC[C@H]21 96273963 FZEKAIREHXNMFJ-NWDGAFQWSA-N 280.349 2.126 0 1 CEAF COc1cc2c(c3oc(CO)cc(=O)c13)CCC(C)(C)O2 238768834 QDILDMQEKVCMFP-UHFFFAOYSA-N 290.315 2.398 0 1 CEAF CN(C)/C=C1\CCn2c1nc(=O)c1c(Cl)cccc12 653884640 MUPMYPDARLGBOB-CMDGGOBGSA-N 275.739 2.356 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](C(=O)c1ccc(O)cc1)O2 587405940 ZCHLZPVNHQCDMR-OAHLLOKOSA-N 297.310 2.500 0 1 CEAF CCCc1c(O)ccc2c1O[C@@H](c1ncnn1C)CC2=O 587475503 MOBPXJVXKDTJKK-CYBMUJFWSA-N 287.319 2.180 0 1 CEAF OCCc1ccc2nc(C(F)(F)C(F)F)[nH]c2c1 587089474 RZFXYNMRPFARIV-UHFFFAOYSA-N 262.206 2.455 0 1 CEAF CNC(=O)[C@@H]1C[C@@H]1c1nc2cc(Cl)cc(F)c2[nH]1 587234762 JACPTGPHYMFINT-NKWVEPMBSA-N 267.691 2.205 0 1 CEAF CC(=O)NC1=NN(C(C)=O)[C@@](C)(C2CCCCC2)S1 1857773924 ILWIWPMPWGULPA-CYBMUJFWSA-N 283.397 2.285 0 1 CEAF CC1(C)Cc2n[nH]c(=O)c3cc(F)cc4[nH]c(c2c43)[C@@H]1O 150193592 TVEKOZNCZJHWEH-ZDUSSCGKSA-N 287.294 2.159 0 1 CEAF COc1ccc([C@]23CC[C@H](O)C[C@H]2N(C)CC3)cc1OC 169487152 KPMLOZVRLWHOBN-IAOVAPTHSA-N 291.391 2.191 0 1 CEAF CCOC(=O)C(=O)Nc1nccc(/C=C/c2ccccc2)n1 58487486 AMBQPEZXLSICEE-CMDGGOBGSA-N 297.314 2.149 0 1 CEAF COC(=O)[C@@H]1[C@@H](c2ccc(F)c(F)c2)C[C@@H]2CC[C@H]1N2 28520283 KULAZXNGMPXIEL-GZZJDILISA-N 281.302 2.362 0 1 CEAF Cc1ccccc1[C@H](c1nccn1C)N1CCN(C)CC1 28246954 XEBIIJGVUIBGNV-MRXNPFEDSA-N 284.407 2.065 0 1 CEAF CN(C)c1ncnc2c1ncn2Cc1cccs1 27653627 CTZSJQOZXCUXQC-UHFFFAOYSA-N 259.338 2.002 0 1 CEAF CCC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)O[C@@H]1N2C 2356493864 IYQVTSLPBVDEPZ-JKSUJKDBSA-N 290.363 2.303 0 1 CEAF CC[C@@H]1C[C@]2(CC)OC(=O)[C@]3(CC)OC(=O)[C@H]1[C@@H]23 2356602900 PBHOTJZAVGMWDU-ABPHAOMWSA-N 252.310 2.060 0 1 CEAF CC1=C2[C@@H]3OC[C@](C)(O)[C@]3(O)CC[C@@]2(C)CCC1 2356859218 SSCZIAAMWAPIIJ-XGUBFFRZSA-N 252.354 2.168 0 1 CEAF NC(=O)c1ccc(-c2ccncc2)cc1N1CCCC1 63540012 BCELDWCEMNNKGM-UHFFFAOYSA-N 267.332 2.448 0 1 CEAF COCCCC[C@@]1(O)C2=NCCCN2c2ccccc21 34243249 OZAWTZZRKOWGKL-INIZCTEOSA-N 274.364 2.313 0 1 CEAF CC(C)[C@@]12CC[C@@](C)(O1)[C@@H]1CC[C@](C)(O)[C@H]1[C@@H]2O 32296676 JNTOHIOAISZSEJ-PEZGRIKUSA-N 254.370 2.102 0 1 CEAF biogenic,in-vitro CO[C@]12C[C@H]3C=C(C)[C@@H](O)C[C@H]3C(C)(C)C1=CC(=O)O2 34753935 MOYRGHQMYBQBDV-YMEQNVIZSA-N 278.348 2.186 0 1 CEAF O=C(c1cc2cc(Cl)cc(F)c2[nH]1)N1CCNCC1 84756885 XIPMCEQSWIQQQT-UHFFFAOYSA-N 281.718 2.006 0 1 CEAF CCCCc1cc(O)c2c(c1C(C)=O)C[C@@H](O)CC2=O 222445945 PTDAXAXKWKHVPH-LLVKDONJSA-N 276.332 2.427 0 1 CEAF O=C(O)COc1cc(F)cc(-c2ccc(C(=O)O)cn2)c1 95595066 JGGHMGTXTAKFQV-UHFFFAOYSA-N 291.234 2.049 0 1 CEAF in-vitro Cc1[nH]c2c(=O)n(C3CCNCC3)ccc2c1Cl 96933979 JIMNVRSFGPZTTQ-UHFFFAOYSA-N 265.744 2.216 0 1 CEAF CCn1nnc(NCc2ccc(C(F)(F)F)cc2)n1 95665689 UUZQOKUYJFLARQ-UHFFFAOYSA-N 271.246 2.324 0 1 CEAF COC(=O)[C@H](C)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443307 NZHKEXIBQRAJIA-XLNKKQEUSA-N 290.315 2.010 0 1 CEAF C[C@@H]1C(=O)CC[C@H]1Cc1nc2c(S)nc(S)nc2[nH]1 587963892 VJOVCQFLWMDDSB-WDSKDSINSA-N 294.405 2.088 0 1 CEAF CCc1ccc2c(c1)[C@]1(NCCc3ccc(O)cc31)C(=O)N2 963331330 YVXKJSVBKCLSIB-SFHVURJKSA-N 294.354 2.296 0 1 CEAF O=C(NCc1ccccc1)C1=CCC[C@@H]1C(=O)N1CCCC1 13584685 UAYIGWDTSVNRIB-INIZCTEOSA-N 298.386 2.262 0 1 CEAF CC[C@]12CCCC(=O)N1[C@H](CO)[C@@H](c1ccccc1)O2 17187215 ATCFHZPGPVLBLS-BMFZPTHFSA-N 275.348 2.238 0 1 CEAF N#CN1CCC(=CC(=O)Nc2cnc3ccccc3c2)C1 1857547440 CKSSCSXMCXCDJL-UHFFFAOYSA-N 278.315 2.286 0 1 CEAF CCc1ccccc1-c1cc(=O)c(O)c(C(=O)O)[nH]1 1857591723 ZVOTZBNDSAQIRQ-UHFFFAOYSA-N 259.261 2.008 0 1 CEAF CCN(c1ccccc1)c1ccc2[nH]c(=N)[nH]c(=N)c2n1 1857611109 YFYHIAAYGIAXRD-UHFFFAOYSA-N 280.335 2.008 0 1 CEAF O=C(O)C1([C@H](O)c2ccccc2)SCCCS1 1638670 NFKSFBPBJJZFPH-SNVBAGLBSA-N 270.375 2.371 0 1 CEAF COC(=O)c1cc(=O)nc2sc3cccc(C)c3n12 1863352 IVYQDQVQOKGDQP-UHFFFAOYSA-N 274.301 2.004 0 1 CEAF CC(=O)N1[C@@H]2CN(CC(F)(F)F)C[C@H]1[C@@H]2c1ccccc1 100082649 BWVMOLLAFLGMIE-BTTYYORXSA-N 298.308 2.247 0 1 CEAF CCCCCN1C(=O)[C@@H]2C[C@@]2(c2ccc(N)cc2)C1=O 100655955 FTLSXSJMDCNPAK-BBRMVZONSA-N 272.348 2.086 0 1 CEAF O=C1c2cc(Br)ccc2OC[C@H]1n1ccnc1 27406318 VNKXLXZALRITGK-SNVBAGLBSA-N 293.120 2.462 0 1 CEAF C[C@@H]1C(=O)C[C@@H]2C(=C3CC(C)(C)C[C@@H]31)CO[C@H]2O 2356432509 CRJFCBSBKFWULV-HGUJLJSRSA-N 250.338 2.293 0 1 CEAF O=C(c1ccc2c(c1)OCO2)c1ccc2n1CC[C@H]2C(=O)O 25993725 OEMSNFHHODWHRI-SNVBAGLBSA-N 299.282 2.020 0 1 CEAF CC(=O)Nc1cccc(Cc2n[nH]c(=O)c3ccccc23)c1 28522901 SPNDWPWFOVQMEU-UHFFFAOYSA-N 293.326 2.472 0 1 CEAF COC(=O)c1ccc([C@@](C)(O)CCCC(C)(C)O)c(O)c1 2356863186 VEIQUPXZHBFTEP-INIZCTEOSA-N 296.363 2.328 0 1 CEAF O=C(O)c1ccccc1-n1ncnc1Cc1ccc(O)cc1 72108709 OLKCKDFOTMJWNW-UHFFFAOYSA-N 295.298 2.262 0 1 CEAF in-vitro CN1CCN(c2ncc3cc(Cl)ccc3n2)CC1 95554926 LDGNYEXMQRXXIW-UHFFFAOYSA-N 262.744 2.035 0 1 CEAF C[C@@H]1C=C2C(=O)OC[C@@H]2[C@H](O)[C@@H]2CC(C)(C)C[C@@H]12 257591084 WAZRIBIDVKNFFE-YBPUZQHNSA-N 250.338 2.149 0 1 CEAF endogenous,in-man CC(=O)c1c(O)cc(C)o/c1=N\c1ccc(O)cc1 617977603 QQSMEEAANRHYJI-PFONDFGASA-N 259.261 2.434 0 1 CEAF Cc1ccc(CN2CC[C@H]3[C@@H]2CC(=O)N3c2cccnc2)o1 299843545 UAHKTVBTYQPKOZ-HOTGVXAUSA-N 297.358 2.363 0 1 CEAF O=c1cc(CO)oc([C@H](c2ccccc2)c2ccc[nH]2)c1O 299836033 XYRPXNHBXZHHGS-OAHLLOKOSA-N 297.310 2.346 0 1 CEAF CCOC(=O)[C@]1(C)[C@@H](C)NC(=O)N(C)[C@@H]1c1ccccc1 473154612 JICOBXFZYYWIAI-AXAPSJFSSA-N 290.363 2.341 0 1 CEAF Nc1cc2nc([C@@H]3C[C@@H](O)c4ccccc43)[nH]c2cc1N 586903075 NGEAVMOTFWUHFQ-MEBBXXQBSA-N 280.331 2.296 0 1 CEAF O=C(O)[C@@H]1NC[C@H]2CCc3c(nc4cccc5c4c3CC5)[C@H]21 587211415 FQTSHOGWGHSEIH-TYFHEEPYSA-N 294.354 2.036 0 1 CEAF C[C@@H](O)c1ncc(-c2nc3nc(Cl)c[nH]c-3n2)s1 587022668 UOWWRUYTEXNQKU-SCSAIBSYSA-N 281.728 2.135 0 1 CEAF COC(=O)c1ccc2nc(C3=COCC3)[nH]c2c1OC 586913692 SYYIKNBARXQQIL-UHFFFAOYSA-N 274.276 2.119 0 1 CEAF COc1cc2c3c(c1)O[C@@H](c1ccncc1N)[C@@H](C2)C3=O 587431199 CTOPMUDUGKFSPJ-ZBEGNZNMSA-N 282.299 2.161 0 1 CEAF CCS(=O)(=O)c1ccc2nc([C@@](C)(O)C(C)C)[nH]c2c1 586885427 BLPSDALXNBYGLK-AWEZNQCLSA-N 296.392 2.220 0 1 CEAF N=c1cc2nc(CCC(=O)c3ccc(F)cc3)[nH]c2c[nH]1 587162648 HEPHENVHKNHIII-UHFFFAOYSA-N 284.294 2.325 0 1 CEAF O=C(CCc1ccccc1)c1nc2c(O)nccc2[nH]1 587953303 HOVOGMYCIPBALF-UHFFFAOYSA-N 267.288 2.479 0 1 CEAF CNC(=O)c1oc2c(c1C)[C@H]1N=C(C)S[C@H]1CC2 21886310 XCTWZYABBYAEQT-ONGXEEELSA-N 264.350 2.469 0 1 CEAF CN(C)CCOc1cnc(Cl)c(Br)c1 13819623 LAADQPWSKTXDIN-UHFFFAOYSA-N 279.565 2.438 0 1 CEAF CO[C@@H]1CCCC[C@@H]1N(C)c1ncnc2[nH]ccc12 169306141 OTBQMHJKIYHVOA-NWDGAFQWSA-N 260.341 2.352 0 1 CEAF COc1ccc(/C=C2\N=C3SCCCN3C2=O)cc1 169324374 FZDLKXUFIKGEOR-XFXZXTDPSA-N 274.345 2.371 0 1 CEAF N#CN1CCC[C@H](C(=O)Nc2cc(-c3ccccc3)no2)C1 1857548694 FRCSXUXIXGXCPL-ZDUSSCGKSA-N 296.330 2.473 0 1 CEAF CCSc1nc(=O)cc(O)n1-c1ccc(OC)cc1 103901177 LSLVVXISGSZTMS-UHFFFAOYSA-N 278.333 2.059 0 3 CEAF O=S1(=O)N=CNc2c(Cl)sc(Cl)c21 103276801 AUKDKEYTJHQMST-UHFFFAOYSA-N 257.123 2.197 0 1 CEAF CCCN1CCO[C@H](c2cccc(-c3nc[nH]n3)c2)C1 28957384 VQSVJSAFEDLKHP-AWEZNQCLSA-N 272.352 2.255 0 1 CEAF Fc1ccc2c(c1)nc1n2[C@H](CNC2CCC2)COC1 2356298806 CHRDGBZKUYSDAH-GFCCVEGCSA-N 275.327 2.389 0 1 CEAF CC1=C(C(=O)OCc2ccccc2)N2C(=O)C[C@H]2S1 26384908 FNNILLVWECWIKZ-GFCCVEGCSA-N 275.329 2.267 0 1 CEAF C1=C([C@]2(C3=NCCN3)COc3ccccc3O2)CCC1 26001886 MTZNHDNNCYKWPW-INIZCTEOSA-N 270.332 2.309 0 1 CEAF O=C1Oc2c(O)cccc2[C@H]2Oc3ccccc3C(=O)[C@H]12 2356413379 AJBZYIAXPKDUAI-SWLSCSKDSA-N 282.251 2.244 0 1 CEAF C[C@]12CCC[C@]3(C)[C@@H]4CC(=O)OCC4=C[C@@H](OC1=O)[C@H]23 2356639982 KOIAEXUZBOCWNM-KIEVNACLSA-N 276.332 2.228 0 1 CEAF CO[C@@H]1Oc2ccc(O)cc2-c2ncc3c(c21)CC[C@H]3O 2356728834 VRHKQOAYXJYGPL-MLGOLLRUSA-N 285.299 2.471 0 1 CEAF CCc1ccccc1NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 64235754 HGQCEPSROLGLNZ-RQJABVFESA-N 289.331 2.066 0 1 CEAF Oc1ccc(-n2cc(Cc3ccccc3O)nn2)cc1 64573145 BUDRRPBSPVFKRE-UHFFFAOYSA-N 267.288 2.269 0 1 CEAF CC(C)NC(=O)c1ccc(C(F)(F)P(=O)(O)O)cc1 49531019 QIZOZUOXLQEDKW-UHFFFAOYSA-N 293.206 2.052 0 1 CEAF CC(=O)c1nc(C(=O)O)c(O)c2c1[nH]c1ccccc12 238782186 NJJLYSZIJGUYEM-UHFFFAOYSA-N 270.244 2.323 0 1 CEAF C[C@@H]1CC[C@@H]([C@@H](C)C(=O)O)[C@]2(O)[C@H]1CC[C@@]1(C)O[C@H]12 95911310 CRCUBNUJDVESDW-NNWCWBAJSA-N 268.353 2.052 0 1 CEAF biogenic,in-vitro C[C@H]1CC(=O)[C@@]23CCCN4CCC[C@]2(C4)[C@H](O)C[C@H]3C1 238740096 VALUWIQMFMRUMN-VJDWVQAOSA-N 277.408 2.229 0 1 CEAF CN(C)C(=O)n1cnc(SCc2ccccc2)n1 95615552 CSNLCDUKFLSTLH-UHFFFAOYSA-N 262.338 2.100 0 1 CEAF Oc1nc(O)c2ccc(/C=C/c3ccco3)nc2n1 587560175 CXAWYQKJEQXCOB-HWKANZROSA-N 255.233 2.199 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1csc(=N)[nH]1)O2 587413057 LTXCCZOLLZWPLW-CQSZACIVSA-N 289.360 2.327 0 1 CEAF C[C@H](F)[C@@H](N)c1nc2c(F)c(F)c(F)c(F)c2[nH]1 587123944 LOFWPLLBLISDCE-ZRYSJWLSSA-N 265.185 2.477 0 1 CEAF N=C(N)c1ccc2nc([C@H]3CCCC(=O)CC3)[nH]c2c1 586883251 AHRMOYMHUQIJLI-VIFPVBQESA-N 270.336 2.464 0 1 CEAF CN(C)C(=O)Cc1nc2ccc(OC(F)(F)F)cc2[nH]1 587197150 KGEYUOCWPJJCLF-UHFFFAOYSA-N 287.241 2.092 0 1 CEAF O=C(O)CCCONC1=CCCOc2ccccc21 957684357 KZSGCRNXAVKJGL-UHFFFAOYSA-N 263.293 2.196 0 1 CEAF CC(C)CC(=O)[C@@]1(C)NCCc2c(C(=O)O)cccc21 963151970 SPPWIWPUQFZSFJ-INIZCTEOSA-N 275.348 2.361 0 1 CEAF O=C(Nc1ccc(-c2ccoc2)cn1)c1cncnc1 1772623622 KNDUTXZPCVZBPK-UHFFFAOYSA-N 266.260 2.384 0 1 CEAF O=C1N[S@@](=O)(=NCc2ccccc2)c2ccccc21 1772635827 YMAXIOHKFKORIC-IBGZPJMESA-N 272.329 2.372 0 1 CEAF Cc1cc(C)c2[nH]c(C(=O)N3CCN(C)CC3)cc2c1 13526689 PPSYUMKLHBHSLK-UHFFFAOYSA-N 271.364 2.172 0 1 CEAF CCCC(=O)C[C@@H](O)CCc1ccc(O)c(OC)c1 14559808 RGSRPNZPGBVHPU-ZDUSSCGKSA-N 266.337 2.454 0 1 CEAF biogenic,in-vitro CC(C)NC(=O)NCCCCCCC[S@](C)=O 15122104 AUWQPTCUIRSWGE-QGZVFWFLSA-N 262.419 2.023 0 1 CEAF O[C@@]1(c2ccc(F)cc2)c2ccccc2C2=NCCN21 3610394 FVOUPQLWOHOBOF-INIZCTEOSA-N 268.291 2.095 0 1 CEAF Cc1ccc(Nc2nc3ccccc3c(=O)n2N)cc1 1660457 RRZYJEAUFMPEIK-UHFFFAOYSA-N 266.304 2.162 0 1 CEAF CC(=O)Nc1ccc([C@H]2N[C@@H](C(=O)O)CC[C@H]2C)cc1 7992010 ROKAEAVGHPIHCA-FZQKWOKYSA-N 276.336 2.159 0 1 CEAF CCn1c(-c2cccc(C(F)(F)F)c2)n[nH]c1=O 26668309 MTGXJWRECSAOKX-UHFFFAOYSA-N 257.215 2.277 0 1 CEAF Cc1nc2c(O)[nH]c(N)nc-2c1Cc1ccccc1 100830901 ZVKVZMWWGRSWNK-UHFFFAOYSA-N 254.293 2.097 0 1 CEAF CN[C@H]1Cc2c[nH]c3cccc(c23)[C@H]1C=C(C)C(=O)O 2356675383 TZLYAPAOEFQZDW-OCCSQVGLSA-N 270.332 2.427 0 1 CEAF CCCCCC=CCCC(=O)N[C@@H]1CCOC1=O 2356706205 XFRPVRMSBQARMO-GFCCVEGCSA-N 253.342 2.335 0 1 CEAF CCCCNC1=C(c2ccc(OC)c(OC)c2)C(=O)OC1 66099034 HCIVMYXZGPJLHS-UHFFFAOYSA-N 291.347 2.361 0 1 CEAF C[C@H](O)c1ccc2c(c1)[Si](C)(C)C[Si]2(C)C 211493141 YPLJXLRAQNGTNB-JTQLQIEISA-N 250.490 2.124 0 1 CEAF Cn1nnnc1Cn1nc(-c2ccccc2)c2ccccc21 95755524 PYRNKCVHMQGALG-UHFFFAOYSA-N 290.330 2.275 0 1 CEAF Nc1ccc(Nc2ccccc2)c2c(=O)[nH]cnc12 96937619 LAAHGVGINRCINZ-UHFFFAOYSA-N 252.277 2.249 0 1 CEAF CC(C)(C)NCCCNC(=O)c1cccc(F)c1 261083128 CBDFOFRWUSLONZ-UHFFFAOYSA-N 252.333 2.334 0 1 CEAF C/C(=C/c1cc2c3c(cccc3n1)CC2)NCCO 587212848 LLOAXQNQVWLZII-LUAWRHEFSA-N 254.333 2.276 0 1 CEAF N[C@H](c1ccsc1)c1nc2cc3c(cc2[nH]1)OCCO3 587025473 GSXALSDLEMLUIG-CYBMUJFWSA-N 287.344 2.444 0 1 CEAF COC(=O)c1ccc2[nH]c(-c3cccnc3N(C)C)nc2c1 587195398 GNOMRAVWQMLXQU-UHFFFAOYSA-N 296.330 2.478 0 1 CEAF Nc1ncnc2[nH]c([C@H]3SCCc4sccc43)nc12 587036631 HVNVKXFPXANTDW-VIFPVBQESA-N 289.389 2.375 0 1 CEAF N=c1cc[nH]cc1-c1nc2cc(C(F)(F)F)cnc2[nH]1 587250197 XZVYVZIMUWCABS-UHFFFAOYSA-N 279.225 2.451 0 1 CEAF COc1cc2c3c(c1)O[C@H](c1ccc(CO)o1)[C@@H](C2)C3=O 587451997 CLIFGQYCZZLIHB-ZBEGNZNMSA-N 286.283 2.269 0 1 CEAF O=C(O)[C@@H]1NC[C@H]2c3nc4cccc5c4c(c3CC[C@@H]21)CC5 587211893 MHINBQODMLHNDO-OGHNNQOOSA-N 294.354 2.036 0 1 CEAF N=c1[nH]ccc2[nH]c(C(=O)Nc3ccccc3Cl)nc12 587060432 LXUQMXZCCRGUCF-UHFFFAOYSA-N 287.710 2.276 0 1 CEAF C[C@@]1(C[C@@H]2CCCO2)NCCc2c(C(=O)O)cccc21 963129530 GGONAXXUSBEWDX-ZBEGNZNMSA-N 275.348 2.315 0 1 CEAF CC(=O)NC1=NN(C(C)=O)[C@]2(CCCC(C)(C)C2)S1 1857652531 ILUSNQFFEYZOHO-CYBMUJFWSA-N 283.397 2.285 0 1 CEAF O=c1cc(-c2ccncc2)[nH]c2cc3c(cc12)OCO3 5594624 DLYSJTLASFOZBV-UHFFFAOYSA-N 266.256 2.319 0 1 CEAF OCCN(Cc1ccccc1)Cc1nc(CC2CC2)no1 12315109 HGHGQMBBQMGJEY-UHFFFAOYSA-N 287.363 2.017 0 3 CEAF COc1cc(CO)cc2cc3c(c(O)c12)C(=O)CC[C@@H]3O 13311730 BUZTYRAHGBWBIQ-NSHDSACASA-N 288.299 2.056 0 1 CEAF CC(=O)Cn1nc(-c2cccnc2)c2ccccc2c1=O 13600558 VIVLBSRSJNWBLH-UHFFFAOYSA-N 279.299 2.048 0 1 CEAF CCOC(=O)c1c(C)c(N2CCNCC2)nc2ccccc12 13644314 DAWLNTRBKOHYSO-UHFFFAOYSA-N 299.374 2.130 0 1 CEAF CCc1cc(NCCc2cccs2)c2nncn2n1 169313252 UXASDORBXVVNPE-UHFFFAOYSA-N 273.365 2.403 0 1 CEAF Brc1ccc(N2O[C@@H]3C=C[C@@H]2C3)nc1 169358507 AZQJWEUYDDZNMM-RKDXNWHRSA-N 253.099 2.293 0 1 CEAF O=C1Nc2cccnc2N(C2CC2)c2ncccc21 5933771 OQFOUJNVZPKSNY-UHFFFAOYSA-N 252.277 2.343 0 1 CEAF Clc1cncc(N2[C@@H]3CCC[C@@H]2CNCC3)c1 100063062 MUXDPEMXCVEXOC-VXGBXAGGSA-N 251.761 2.456 0 1 CEAF C/C(C(=O)O)=C1/C=C2C(C)(C)[C@@H]3C[C@@H]3[C@]2(C)OC1=O 59586466 UGRZHFFMGZAMRB-YLSLUHEVSA-N 262.305 2.305 0 1 CEAF biogenic,in-vitro c1ccc(CCN[C@@]23O[C@@H]4[C@H]5[C@H]6C[C@H]([C@@H]7[C@H]6[C@@H]4[C@@H]72)[C@H]53)cc1 101104266 BYVQTJXYHQZWAC-BJNAVUIWSA-N 279.383 2.302 0 1 CEAF CC[C@H](C)C(=O)C1=C(O)[C@H](O)[C@@H](CC=C(C)C)C1=O 114656723 VIJKTIGOVWBPEV-PKFCDNJMSA-N 266.337 2.330 0 1 CEAF in-vitro COC(=O)[C@H]1[C@@H](c2ccc(N)cc2)C[C@H]2CC[C@@H]1N2C 29488223 NFYQZRCMOMKICY-KBXIAJHMSA-N 274.364 2.008 0 1 CEAF CCCCNC(=O)Nc1ccnc(-c2ccncc2)n1 27985700 AZEUCUSUIMCPBR-UHFFFAOYSA-N 271.324 2.460 0 1 CEAF COC1=C(O)C(=O)n2c3c(c4ccccc42)C=CN(O)[C@@H]13 2356813035 CCNIAJNUZAAGGF-GFCCVEGCSA-N 284.271 2.428 0 1 CEAF Cc1cccc2c1[C@H]([C@H]1O[C@@H](C(C)(C)O)CC1=O)CC2=O 2356846247 OLONMMAPRZGVJY-DJSGYFEHSA-N 288.343 2.163 0 1 CEAF CC1(NC2=NS(=O)(=O)c3scc(Cl)c3N2)CC1 35964171 HGFGCCGFEZBSGZ-UHFFFAOYSA-N 291.785 2.014 0 1 CEAF COc1ccc(-c2cccc3nc(NC(C)=O)nn23)cc1 138720967 XOWJHOYWSTZXPY-UHFFFAOYSA-N 282.303 2.363 0 1 CEAF CC1(C)[C@@H](O)C[C@H](O)[C@@]2(C)[C@H]1CC[C@@]1(C)OCC[C@H]21 40973890 DQBQZUSDTNHDEC-QNSZCRRISA-N 268.397 2.350 0 1 CEAF Cc1ccc([C@H](CCN(C)C)N2CCOCC2)cc1 148944188 VQCUPTYEZOLTOL-INIZCTEOSA-N 262.397 2.320 0 1 CEAF CN1CC[C@@]23CC(=O)CC[C@H]2[C@H]1Cc1cccc(O)c13 253853927 QYNINOVRFBUMAB-JJRVBVJISA-N 271.360 2.259 0 1 CEAF C[C@@]1(c2ccccc2)Cc2cc3c(O)nc(O)nc3nc2C1 587562389 ZALKDBBVQKWIGI-QGZVFWFLSA-N 293.326 2.493 0 1 CEAF COc1cc2c3c(c1)O[C@]1(CC[C@H]4CC[C@H]1N4C)[C@@H](C2)C3=O 587436204 NTOSCAJBPMEBDZ-VPSJLMRDSA-N 299.370 2.438 0 1 CEAF COc1ccc(-c2nc3cc[nH]c(=N)c3[nH]2)c(Cl)n1 587083706 HGKCVADSCUFDAK-UHFFFAOYSA-N 275.699 2.094 0 1 CEAF CC(=O)CN1C(=O)c2ccccc2N/C1=C\Cl 957584891 ZLQJCDZTEYZBPC-IZZDOVSWSA-N 250.685 2.181 0 1 CEAF CN1C(=O)CN=C(c2ccccc2F)c2cc(NO)ccc21 5996072 DJXHGKUTLGXQTG-UHFFFAOYSA-N 299.305 2.441 0 1 CEAF O=C(O)c1ccc([C@@H](Cc2ccccc2)C(=O)O)cn1 13450914 ODAGOQCTPRRXEW-GFCCVEGCSA-N 271.272 2.191 0 1 CEAF CCCN(CCC)[C@H]1Cc2cccc3c2N(C1)C(=O)C3=O 13452267 SWGUTEFASJTIMS-ZDUSSCGKSA-N 286.375 2.263 0 1 CEAF NCCCCNCC(=O)Nc1cccc2ccccc12 169331166 VFMWSMGQNMLANT-UHFFFAOYSA-N 271.364 2.107 0 1 CEAF C[C@H]1Cc2nc(N)[nH]c(=O)c2-c2cc(Cl)ccc21 13832452 YPAWQKKOSJEAHA-LURJTMIESA-N 261.712 2.332 0 1 CEAF CN1CCCC2(CCN(C(=O)c3ccncc3)CC2)C1 4238054 ATEJPEUAXGOBTF-UHFFFAOYSA-N 273.380 2.030 0 1 CEAF CC1(C)Cc2c(sc3c2C2=NCCN2C=N3)CO1 101876358 YEXLDLBPZSRCKK-UHFFFAOYSA-N 261.350 2.335 0 3 CEAF COc1ccc(NC(=O)c2ccc(Cl)[n+]([O-])c2)cc1 26144603 RRUSNKOCZBSSFJ-UHFFFAOYSA-N 278.695 2.234 0 1 CEAF COc1ccc(-c2csc(NC(=O)[C@H](C)N)n2)cc1C 28332073 NGFMEELQPFHGPJ-VIFPVBQESA-N 291.376 2.413 0 1 CEAF CCCOc1cccc(-c2nc(N)[nH]c(=O)c2Cl)c1 29544360 SUGLSVRAIXNUJC-UHFFFAOYSA-N 279.727 2.461 0 1 CEAF CC1=C2[C@H](CC1)[C@@](C)(O)CC[C@H]1[C@@H](C)C(=O)O[C@@H]21 2356524333 ZSJFYGQONSAOAX-MMRBFQBLSA-N 250.338 2.435 0 1 CEAF CC=CC=C(C)C(=O)N[C@H](CC(C)C)C(=O)OC 2356803748 XJNTUILYJUCJHR-GFCCVEGCSA-N 253.342 2.213 0 1 CEAF NC[C@@H](CCCCCc1ccccc1)c1nn[nH]n1 36143297 FNOIEMSMOHRSRH-CYBMUJFWSA-N 259.357 2.045 0 1 CEAF Nc1ncc(-c2ccncc2)nc1C(=O)Nc1ccccc1 71316631 BRGYAMLLKAJOAV-UHFFFAOYSA-N 291.314 2.373 0 1 CEAF CCNc1nc(N2CCC(N3CCCC3)CC2)ncc1C 82203051 SMKFMHPBSIKVNN-UHFFFAOYSA-N 289.427 2.281 0 1 CEAF O=C(C1CCOCC1)N1N=CC[C@H]1c1ccccc1 1857572809 VCBLHMUYNPNWHV-AWEZNQCLSA-N 258.321 2.372 0 1 CEAF CN(Cc1ccccc1)c1ccc2c(=O)[nH]c(N)nc2c1 87722338 LNZJILNBARRRRU-UHFFFAOYSA-N 280.331 2.142 0 1 CEAF CCc1cccc(CCCOC(=O)[C@H](O)CC)c1 95578622 ZOLDYKAZWTWWAN-CQSZACIVSA-N 250.338 2.496 0 1 CEAF CCCCCC[C@@H]1O[C@@]23O[C@@H]1CC[C@@H]2C[C@H](O)C[C@H]3O 238746048 FRNFTGXRZQIQQY-HIFUNWJGSA-N 284.396 2.363 0 1 CEAF CCN1CC[C@@H]2c3cc(OC(=O)NC)ccc3C[C@H]21 299811305 HYIYBWCTLLQRLQ-TZMCWYRMSA-N 260.337 2.139 0 1 CEAF Cc1cc(C)c2[nH]c(C3=C(N)C(C)(C)OC3=O)nc2c1 587255351 LVLVINXTODVAMM-UHFFFAOYSA-N 271.320 2.185 0 1 CEAF Oc1nc(-c2nc3cc4c(cc3[nH]2)OCO4)cs1 587018370 XEFQBBBFGLBDDS-UHFFFAOYSA-N 261.262 2.121 0 1 CEAF O=[S@](Cc1nc2cc(F)c(F)cc2[nH]1)CC1CC1 586959773 QIFQTLQTJWZYGW-SFHVURJKSA-N 270.304 2.500 0 1 CEAF N=c1[nH]c2nc(-c3occ4c3CCC4)nc-2c(Cl)[nH]1 586905709 ZOGZUVOLACTLGO-UHFFFAOYSA-N 275.699 2.119 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@@H]3C[C@H]1CC3=O)O2 587408626 RHQCEPKMLZVLMX-PUTJDCORSA-N 271.316 2.280 0 1 CEAF COc1ccccc1C1=C(Nc2ccccc2)C(=O)NC1=O 14945977 XCYIIVRZXLZJER-UHFFFAOYSA-N 294.310 2.175 0 1 CEAF CC(=O)N1CCC2(CCCN(c3ccncc3)C2)CC1 3956059 NDQJNWZFMOOFQX-UHFFFAOYSA-N 273.380 2.311 0 1 CEAF COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(C)cc1)N2 3993838 YUMUSCBAOZYAIX-XQLPTFJDSA-N 259.349 2.392 0 1 CEAF in-vivo O=C(NCCc1ccncc1)c1nnc(-c2ccccc2)o1 1857616787 JFMQQRJYGJGBPC-UHFFFAOYSA-N 294.314 2.104 0 1 CEAF COc1cccc(-c2nnc(NC(=O)C(C)C)o2)c1 4329908 RGDCZUPWJNPUOJ-UHFFFAOYSA-N 261.281 2.340 0 3 CEAF O=C(c1cccc(F)c1)c1ccc2n1CC[C@H]2C(=O)O 25997292 INZCSKRCSSNABF-LLVKDONJSA-N 273.263 2.430 0 1 CEAF O=C(O)/C=C/CCCCCCCOP(=O)(O)O 117586225 NAUNHDNEXRZFSD-SOFGYWHQSA-N 266.230 2.077 0 1 CEAF OC[C@H]1CC=C[C@H]1n1cnc2c(NC3CCCC3)ncnc21 29132071 LCPPHPSXDHUUDX-DGCLKSJQSA-N 299.378 2.290 0 1 CEAF C[C@@H]1C(=O)CC[C@]2(C)[C@H](O)C[C@@H](C(C)(C)O)C[C@H]12 2356412638 WRFQQRDGCBXBGO-JUFVYRIHSA-N 254.370 2.150 0 1 CEAF Cc1ccc2c(=O)c(CC(=O)NC3CCCCC3)c[nH]c2n1 28527045 WDOGTDLSUBIDBZ-UHFFFAOYSA-N 299.374 2.223 0 1 CEAF COC(=O)C=CC=C[C@H](O)CC=CCCC[C@@H](C)O 2356562268 SJYBMSQTXHDPLR-ZIAGYGMSSA-N 268.353 2.130 0 1 CEAF CC[C@@H](C)NC(=O)c1nc(-c2ccccc2)cnc1N 34187110 IVCOXXBTSGNFEM-SNVBAGLBSA-N 270.336 2.254 0 1 CEAF COc1ccc2[nH]c3c(c2c1)[C@@H]1CCN(C1)[C@H]3C(=O)O 34804532 YRWZXBDQPAUWNA-XLKFXECMSA-N 272.304 2.105 0 1 CEAF CC(C)n1cnc2c(N[C@H]3CCCC[C@@H]3N)ncnc21 72108231 SWLBUASPUHFXAX-QWRGUYRKSA-N 274.372 2.089 0 1 CEAF COc1c(Cl)cnn(-c2cccc(F)c2)c1=O 45352512 GXDVMMFSAJYVQS-UHFFFAOYSA-N 254.648 2.034 0 1 CEAF CNc1ccc2nc(-c3ccc(C(N)=O)nc3)sc2c1 49525755 DZPUFETXQDBHEX-UHFFFAOYSA-N 284.344 2.499 0 1 CEAF CC(C)CC(=O)NC[C@@H]1CC(c2ccc(O)c(F)c2)=NO1 43058981 OLNPLVNGNYQBLI-NSHDSACASA-N 294.326 2.187 0 1 CEAF Cc1n[nH]c(C)c1-c1nccnc1C[C@@H]1CCCN(C)C1 299850769 NGCYUUNTESXWGO-ZDUSSCGKSA-N 285.395 2.368 0 1 CEAF CN(C)C(=O)c1ccc2c(c1)nc(-c1nccs1)n2C 653779723 SWDPRUJIAXWXMU-UHFFFAOYSA-N 286.360 2.399 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(Cc1ncccn1)O2 587393046 BBSXGIHTZSCDID-INIZCTEOSA-N 283.331 2.334 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)CC1(CC3(COC3)C1)O2 587409108 POESSEWDTBNDCB-UHFFFAOYSA-N 259.305 2.092 0 1 CEAF COC(=O)c1ccc2[nH]c(/C=C/C=C/C(=O)O)nc2c1 587968177 LLWVNLROFNVFAU-ZUVMSYQZSA-N 272.260 2.004 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnc(N(C)C)nc1)O2 587387928 UWBHXVDYLDJABC-CQSZACIVSA-N 298.346 2.140 0 1 CEAF O=C1NCCC[C@H]1c1cc2c3c(cccc3n1)CC2 587212170 PJISQTPXNUCRHU-LBPRGKRZSA-N 252.317 2.327 0 1 CEAF CCCc1c(O)ccc2c1O[C@@](C)(C(=O)O)CC2=O 587488934 LDYHPXDWGGOUCP-CQSZACIVSA-N 264.277 2.153 0 1 CEAF Brc1ccc2nc([C@H]3CCOC3)[nH]c2n1 586910921 CZJLHRCZTIDDRF-LURJTMIESA-N 268.114 2.224 0 1 CEAF CCCCc1cc(NC[C@@H](O)CO)c2ccccc2n1 13818371 AGPAETJPPMBYGW-CYBMUJFWSA-N 274.364 2.343 0 1 CEAF CCN1C(=S)N[C@@H](c2ccccc2)C(C(=O)OC)=C1C 15935433 CXFHNGQUKAQGTG-ZDUSSCGKSA-N 290.388 2.385 0 3 CEAF O[C@]12[C@H]3[C@H]4C[C@@H]5[C@@H]6[C@H]4[C@@H]1[C@H]6[C@@H]([C@@H]35)N2Cc1ccc(F)cc1 169296055 ZNCNRWUMNFNHSO-MPBJDUKMSA-N 283.346 2.086 0 1 CEAF C=C1C(c2ccc(OC)cc2)=[N+](O)C(C)=C(C)N1O 169690607 IIIFEGQGRFMWNC-UHFFFAOYSA-N 261.301 2.356 0 1 CEAF COc1cccc(C2(O)CCN(C(=O)C3CCC3)CC2)c1 1347932 KCXNIJXRPRKOPQ-UHFFFAOYSA-N 289.375 2.305 0 3 CEAF CC(=O)N1CC[C@@H]2CC(=O)N(c3ccccc3)CC[C@@H]2C1 2356320114 GMJIYYIJMZFBLS-HUUCEWRRSA-N 286.375 2.298 0 1 CEAF CC(=O)n1c(=O)oc2c3ncccc3c(Cl)cc21 28253380 CHQIBXFRXDDMEH-UHFFFAOYSA-N 262.652 2.456 0 1 CEAF C[C@]12CO[C@@](C)(O1)[C@]13C[C@H]2CC[C@]1(C)CC[C@@H]3O 100776090 LKEZYVLTHMLNIH-QLKXBERHSA-N 252.354 2.469 0 1 CEAF endogenous,in-man COc1cccc(Cc2nc(N)nn2-c2ccccc2)c1 64691616 PJRPJSIJURRHBC-UHFFFAOYSA-N 280.331 2.449 0 1 CEAF Cc1ccsc1CNC(=O)[C@@]1(C)CCN1C(=O)C(C)C 61926677 HNEYHSVNRRKAKY-OAHLLOKOSA-N 294.420 2.320 0 3 CEAF C[C@H]1CCCCN1c1nn2nnnc2c2ccccc12 20579971 CGSWAFIGADZBCG-JTQLQIEISA-N 268.324 2.051 0 1 CEAF CC=CCCCCC(=O)[C@@H](C)C(=O)N1CCC[C@@H]1O 2356689237 BSMAUSMODCGUTB-OCCSQVGLSA-N 267.369 2.269 0 1 CEAF COc1ccc(CC(C)(C)NC[C@H](O)COC(C)C)cc1 40939177 ZQHWODXZRMZGFX-HNNXBMFYSA-N 295.423 2.392 0 1 CEAF OC/C=C/c1ccc(O)c(-c2cc(O)ccc2O)c1 238769549 PWJDWIAVKXQBQK-OWOJBTEDSA-N 258.273 2.476 0 1 CEAF CC(C)(C)C(=O)Nc1ccc(-c2nc3ncc[nH]c-3n2)cn1 587245801 YFKSVJKLWRKVKX-UHFFFAOYSA-N 296.334 2.351 0 1 CEAF CC[C@]1(C)C[C@@H]1c1nc2cccc(S(N)(=O)=O)c2[nH]1 586888431 JFDWPKHBNYBOFH-AMIZOPFISA-N 279.365 2.114 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCO[C@H](F)C1)O2 587385915 GWGRLXXGUNNYBQ-GXTWGEPZSA-N 265.284 2.387 0 1 CEAF Oc1nc(O)c2ccc(C(Cl)(Cl)Cl)nc2n1 587367245 VFTUTZAMXLGZEF-UHFFFAOYSA-N 280.498 2.263 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)[C@H](c1ccccn1)CCC3 587556548 WBRDUEDVHKNUJB-JTQLQIEISA-N 294.314 2.299 0 1 CEAF CC[C@H](O)c1nc2cc(-n3cccn3)c(F)cc2[nH]1 586901719 ZEOAHTKCKPXDMO-LBPRGKRZSA-N 260.272 2.331 0 1 CEAF Nc1ccnc2[nH]c(/C=C3/OC(=O)c4ccccc43)nc12 586908223 ZTYPJJTZZJGQBS-YRNVUSSQSA-N 278.271 2.209 0 1 CEAF CC1(C)OC(=O)C[C@@H]1c1nc2ccc([C@H](N)N=O)cc2[nH]1 586912274 VMEPTCJTPYJOQT-PRHODGIISA-N 288.307 2.096 0 1 CEAF O=C1[C@@H]2[C@@H](C(=O)N1CCc1ccccc1)[C@H]1C=C[C@@H]2C12CC2 5009715 BHXAKQSRIFITCW-FZKCQIBNSA-N 293.366 2.426 0 1 CEAF CCc1cc(NCc2ncccc2OC)c(=O)[nH]c1C 5847423 KFBVWLLJEARXPV-UHFFFAOYSA-N 273.336 2.261 0 1 CEAF C[C@@H](O)c1nc(N)nc(N)c1-c1ccc(Cl)cc1 13216321 VMTXSFLRFPNZIM-ZCFIWIBFSA-N 264.716 2.015 0 1 CEAF CCCCCc1ccc2c(c1)S(=O)(=O)N=C(NCC)N2 13643903 HFICTFOOOQAAFR-UHFFFAOYSA-N 295.408 2.499 0 1 CEAF COc1ccccc1C[C@@]1(C)SC(=O)[C@H](C)C1=O 169719265 KRLPCVKPHNHATA-YMTOWFKASA-N 264.346 2.475 0 1 CEAF C[C@H]1CCCC=C[C@@H]2C[C@H](O)C[C@@]2(O)CC=CC(=O)O1 254036074 YARPKTMEHCQHGA-FQLMCAECSA-N 280.364 2.107 0 1 CEAF CNCC[C@H](c1ccc2ccccc2c1)n1nnc(C)n1 58590833 VSRNUBMEUKSAAJ-MRXNPFEDSA-N 281.363 2.334 0 1 CEAF OCC[C@H]1CN(C2CCSCC2)CCN1C1CCCC1 20905469 IZQOHXHIIDOEJF-INIZCTEOSA-N 298.496 2.193 0 3 CEAF CCc1nnc2c(NC3CC3)nc3ccccc3n12 25966929 XZARTXMBRUYPPI-UHFFFAOYSA-N 253.309 2.414 0 1 CEAF Cc1noc(C)c1Cn1cc(NC(=O)c2ccncc2)cn1 115731160 MJVXCGOCXOWTTG-UHFFFAOYSA-N 297.318 2.184 0 1 CEAF CCN(Cc1ccc(O)c(C(=O)O)c1)C[C@H]1CCCO1 67833537 ZUNFKFWDQHHTHN-GFCCVEGCSA-N 279.336 2.091 0 1 CEAF C[C@@H](c1cc2ccccc2s1)N(OCCO)C(N)=O 29571510 UPUZZIPNOOLRDZ-VIFPVBQESA-N 280.349 2.267 0 1 CEAF COc1cc(O)cc2c1-c1c(O)cccc1C[C@H]2O 2356490802 WNJGXGRMQMBYKU-GFCCVEGCSA-N 258.273 2.363 0 1 CEAF Cc1cnc(N2CCCC2)nc1NCCc1ccccn1 82202052 DKMOEDJAZDYRNF-UHFFFAOYSA-N 283.379 2.435 0 1 CEAF O=S(=O)(O)CCc1nccc2c1[nH]c1ccccc12 1911586442 ANLYPGPZTVAOCA-UHFFFAOYSA-N 276.317 2.146 0 1 CEAF O=C1CCCCC(=O)[C@H](O)C[C@H](c2ccccc2)O1 199201793 JXYXVROFRNTNJU-ZIAGYGMSSA-N 262.305 2.165 0 3 CEAF CC(=O)O[C@H]1C[C@H]2[C@H](OC(C)=O)C[C@@]1(C)C2(C)C 195509043 NVCJQWDGDMQBEX-KZVDOYCCSA-N 254.326 2.306 0 1 CEAF O=C1CCCC2=NC(=S)N[C@@H](c3cccc(O)c3)[C@H]12 141093360 PBBDLMCRRYZXJU-STQMWFEESA-N 274.345 2.132 0 1 CEAF C[C@H]1C[C@H](O)C[C@]2(C)C[C@H]3OC(=O)[C@@H](C)[C@H]3C=C12 95591281 HAJHRAMQWCGKJD-RDFJVICFSA-N 250.338 2.291 0 1 CEAF CC1=C[C@@]2(O)O[C@@]3(CC2=C(C)C)[C@@H](C)C[C@@H](O)[C@@H]13 473134191 GPDCTWXKASSDNU-INMIOYRUSA-N 250.338 2.147 0 1 CEAF CNC(=O)c1c(C)oc2nc(N3CCCC3)ccc12 1857567913 KMCKRNKGQCJIQW-UHFFFAOYSA-N 259.309 2.096 0 1 CEAF COc1cc2c3c(c1)O[C@]1(CCC[C@@H]4O[C@H]41)[C@@H](C2)C3=O 587452118 JKJSWOADCZPYEU-DPDCMNJDSA-N 272.300 2.133 0 1 CEAF Cc1ccc([C@H](C)[C@@H](O)c2nc3ncc[nH]c-3n2)cc1 586890133 NLVNMSZZPQKQPI-CMPLNLGQSA-N 268.320 2.450 0 1 CEAF CN(C)c1ncccc1-c1nc2nc(Cl)c[nH]c-2n1 587195058 ALGRHFGERQHRCH-UHFFFAOYSA-N 274.715 2.086 0 1 CEAF O=C(O)[C@@H]1NC[C@@H]2c3c(nc4cccc5c4c3CC5)CC[C@@H]21 587211039 BHVLONSQSIMQHA-QAGHZCBJSA-N 294.354 2.036 0 1 CEAF Oc1ncnc2[nH]c([C@H]3C[C@@H]3c3cccc(F)c3)nc12 587161665 PDGMBRLBXDKNQV-ZJUUUORDSA-N 270.267 2.469 0 1 CEAF COCC(=O)Cc1nc2cc(C)c(Br)cc2[nH]1 587563899 YSAHHIWJCJQQSA-UHFFFAOYSA-N 297.152 2.392 0 1 CEAF CN(C)C(=O)c1ccc2nc([C@H]3CC[C@@H](O)CC3)[nH]c2c1 586899833 SVTXZYQYNDZXSN-KLPPZKSPSA-N 287.363 2.283 0 1 CEAF COc1cc2c3c(c1)O[C@]1(CCN4CCCC[C@@H]41)[C@@H](C2)C3=O 587438925 RTIJJAWYVHGFRW-JCKWVBRZSA-N 299.370 2.440 0 1 CEAF c1ccc(COCCc2nc3cnncc3[nH]2)cc1 587566392 KQWVPEIABUTVQO-UHFFFAOYSA-N 254.293 2.112 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@H]1COC(C)(C)O1)O2 587406268 APVRNFUEQJJNQL-QWHCGFSZSA-N 277.320 2.063 0 1 CEAF Nc1ccnc2[nH]c([C@@]34C[C@H]5C[C@@H](C3)C(=O)[C@H](C5)C4)nc12 587969599 QBVBSGAYSLLECR-FWTKRVKNSA-N 282.347 2.187 0 1 CEAF Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1-n1nccc1C 587651488 VDCVQFBKAWOFFW-UHFFFAOYSA-N 289.360 2.374 0 1 CEAF Cc1ocnc1C(=O)N1CC[C@H](O)c2ccccc2C1 97049556 WKSIJWKYEOPKRC-ZDUSSCGKSA-N 272.304 2.063 0 1 CEAF COc1cc(OC)c2cc(C=O)cc(OC)c2c1O 14761289 MGZQSITVJGADQY-UHFFFAOYSA-N 262.261 2.384 0 1 CEAF CO[C@@H]1CC[C@H]2[C@@H]3Cc4cccc5c4[C@@]2(CCN3C)[C@@H]1O5 169693042 TVKLAUXNUZFODG-AXRYGOTBSA-N 285.387 2.371 0 1 CEAF COc1cc(C[C@@]2(C)SC(=O)[C@@H](C)C2=O)cc(OC)c1 169719189 WEJLYUCXWKKWJA-BJOHPYRUSA-N 294.372 2.484 0 1 CEAF CN1CCN(c2ncnc3oc(-c4ccccc4)nc23)CC1 1857634730 MULJYBKBNNPWOX-UHFFFAOYSA-N 295.346 2.037 0 1 CEAF O=C(O)[C@H](O)[C@H](Oc1ccccc1)c1ccccc1 2356284065 MDFQOWQXRDSFBR-ZIAGYGMSSA-N 258.273 2.252 0 1 CEAF CC(C)=C(O)Cc1c(O)cc2oc(CO)cc(=O)c2c1O 103541195 YDBWBYJTRCBFKN-UHFFFAOYSA-N 292.287 2.091 0 1 CEAF biogenic,in-vitro CC1=C2C(=O)Oc3ccccc3[C@@H]2c2c(n[nH]c2C)N1 53298868 YKHTVPOWQOWNTA-CYBMUJFWSA-N 267.288 2.469 0 1 CEAF COC1=CC(=O)O[C@H]([C@H](C)C[C@@H](C)CC(C)=O)C1 2356801782 QUILGFVARLSNLK-BREBYQMCSA-N 254.326 2.474 0 1 CEAF CCCCC[C@H](O)[C@H](O)C=Cc1cccc(O)c1C(=O)O 2356827451 HQRYWBYZPDQYJN-QWHCGFSZSA-N 294.347 2.406 0 1 CEAF Cc1cnc(N2CCSCC2)nc1NCC(C)C 82201725 SUBTVDBNUPKULB-UHFFFAOYSA-N 266.414 2.406 0 1 CEAF O=C(O)c1nc2ccccc2c(O)c1[C@@H]1CCCN1 238733211 YRGQVZNIMMZINQ-JTQLQIEISA-N 258.277 2.063 0 1 CEAF Nc1cccc(C(=O)c2[nH]c(=O)c3ccccc3c2O)c1 95563989 XGAIZIACRSQQPF-UHFFFAOYSA-N 280.283 2.047 0 1 CEAF COc1ccc(-c2n[nH]c3ccc(-c4nnn[nH]4)cc23)cc1 95299152 XBUOKXAJAVOMNS-UHFFFAOYSA-N 292.302 2.419 0 1 CEAF CN=c1ccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c[nH]1 587431873 IKAGBVQISMEDPG-PXAZEXFGSA-N 296.326 2.043 0 1 CEAF Cc1ccc2nc(-c3ccc(CC(=O)O)c(N)c3)[nH]c2n1 587249368 JSDPPXZLOWTMBN-UHFFFAOYSA-N 282.303 2.143 0 1 CEAF NCc1cccc(-c2nc3ccc(C(=O)O)cc3[nH]2)c1 587246116 CWQWAJKIKAOSGW-UHFFFAOYSA-N 267.288 2.387 0 1 CEAF C[C@@H](Oc1ccccc1)C(=O)NCc1nc2cnccc2[nH]1 587225356 QCMPPJXLDUATKD-LLVKDONJSA-N 296.330 2.042 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(c1cnc[nH]1)[C@@H](C2)C3=O 587439985 XYTWSXKLNZNFRD-ZUZCIYMTSA-N 270.288 2.081 0 1 CEAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)CN2CC[C@H]1C2 587484557 PQRATRPWBNBUTE-APPDUMDISA-N 287.359 2.384 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@H](C(=O)O)C1)O2 587405363 WJJRRJYECJPBTM-BJOHPYRUSA-N 275.304 2.166 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(/C=C/N(C)C)O2 587387838 SRWQCCAUICDVDQ-NFAHFFEMSA-N 260.337 2.376 0 1 CEAF COc1cncc2nc(CCC(=O)c3ccc(N)cc3)[nH]c12 587251920 REIKHAYJFGXFHY-UHFFFAOYSA-N 296.330 2.364 0 1 CEAF COc1ccc2c(c1)CCN1C[C@@H](C(=O)O)CC[C@@H]21 1682651 CMZIZIPSUFOSEU-FZMZJTMJSA-N 261.321 2.089 0 1 CEAF biogenic O=C1c2ccccc2O[C@H](c2ccccc2O)[C@H]1O 100770689 ZSKSUQDBPCUYTH-LSDHHAIUSA-N 256.257 2.070 0 1 CEAF O=[S@@](/C=C\c1ccc2c(c1)no[n+]2[O-])c1ccccc1 28867960 WZQSLJRGXSOPKC-ZTBDEIDFSA-N 286.312 2.240 0 1 CEAF C[C@@H]1CC[C@@]2(CC1=O)[C@H]([C@@H](CO)C(=O)O)CC[C@H]2C 2356412029 FZKJTEBLRODROD-CYRTVHNOSA-N 268.353 2.101 0 1 CEAF C[C@@H]1CCC[C@]2(C)C(=O)[C@H]([C@H](O)C(=O)O)CC[C@@]12C 2356750855 IAEQYZWSXCQPFB-YRRINSJYSA-N 268.353 2.244 0 1 CEAF O[C@](Cc1ccccc1)(c1ccccc1)[C@@H]1CNCCO1 36093134 VGJFVJKZCAUGKE-ZWKOTPCHSA-N 283.371 2.105 0 1 CEAF in-vivo O=C(N[C@H]1CNC1=O)OCc1ccc(C2CCCC2)cc1 219250685 RRWALVYBJOFTQP-AWEZNQCLSA-N 288.347 2.069 0 1 CEAF COc1ccc2[nH]c(-c3cccc4c3C(=O)NC4)nc2c1 40845910 NWJXSQTVATYZMG-UHFFFAOYSA-N 279.299 2.482 0 1 CEAF CO[C@H]1CC[C@H]2[C@@H]1OCCN2Cc1ccc(F)c(F)c1 299841807 POQSNJIZVSBNQD-KKUMJFAQSA-N 283.318 2.343 0 1 CEAF C[C@@H]1C[C@@]23CCN(C)[C@@H](Cc4ccc(O)cc42)[C@H]3O1 299856630 KGDVKGCYEPTIAL-NWLYGAKOSA-N 259.349 2.068 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C[C@H]3C[C@@H]1CC3=O)O2 587408627 RHQCEPKMLZVLMX-XIZWVBILSA-N 271.316 2.280 0 1 CEAF Cc1ccccc1C(C)(C)c1nc2c(O)nc(O)nc2[nH]1 587956015 XZIUYNKNXNDSIA-UHFFFAOYSA-N 284.319 2.398 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)C[C@H]1CCCC[C@@H]1C3 587562308 WALNMFSEDYVHHD-RKDXNWHRSA-N 271.320 2.341 0 1 CEAF N[C@@H](c1nc2cc(C(F)(F)F)cnc2[nH]1)C1CC1 587255499 IGQOEGSAEUIJCO-MRVPVSSYSA-N 256.231 2.387 0 1 CEAF CC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@H](N)N=O 957671197 VGNDRCGJANIXER-WDEREUQCSA-N 265.313 2.304 0 1 CEAF Cc1cnc([C@@]2(C)NCCc3c2c(C(C)C)nn3C)c(C)n1 962910408 MZTJFDPCSYPIBT-KRWDZBQOSA-N 299.422 2.360 0 1 CEAF Cc1[nH]c(C)c([C@@H]2NCCc3c(C(=O)O)cccc32)c1C=O 963133866 UFYNALNJMPDKGJ-MRXNPFEDSA-N 298.342 2.377 0 1 CEAF CCNCCOc1cc(COc2ccccc2)on1 1857552098 CZQRXRAXZXPHPY-UHFFFAOYSA-N 262.309 2.242 0 1 CEAF CO[C@@H]1C[C@@H]2CN(C(=O)Cc3ccc(C)s3)C[C@@H]2C1 1857617982 BCXPVZHPZUPSAX-CLLJXQQHSA-N 279.405 2.482 0 1 CEAF CCCCN=c1[nH]c(=N)[nH]c2cccc(Br)c12 1857643070 CNKIOSOXXWHZSW-UHFFFAOYSA-N 295.184 2.439 0 1 CEAF CCOc1ccc2nc(N3CCOCC3)nc(C)c2c1 1068875 DIZFFEFTJSSWJW-UHFFFAOYSA-N 273.336 2.174 0 3 CEAF COn1c2c(c3ccccc31)CN=C([S@@](C)=O)S2 13414519 IVCVQRJWYKCARE-SFHVURJKSA-N 280.374 2.040 0 1 CEAF endogenous,in-man S=C(CNCc1ccc2c(c1)OCO2)N1CCCCC1 13611641 KWEYTVIWCZQYKF-UHFFFAOYSA-N 292.404 2.318 0 1 CEAF CC1=C2C[C@]3(C)[C@H](CC[C@H](O)[C@@H]3C)C[C@@H]2OC1=O 14450716 CIYRSZQQVYGESH-BOWTYGHESA-N 250.338 2.435 0 1 CEAF endogenous,in-man O=C(O)[C@@H]1[C@@H](c2ccccc2)c2ccccc2[C@H](O)[C@H]1CO 169293527 RAESRZQFJCRAIX-QAETUUGQSA-N 298.338 2.175 0 1 CEAF C[C@H]1C(=O)CC[C@]2(C)CC[C@H](C(C)(C)O)C[C@]12O 6480686 RPYUWFZMGJFEJZ-GVARAGBVSA-N 254.370 2.294 0 1 CEAF c1ccc(N2CCN=C2c2ccc(C3=NCCN3)cc2)cc1 1857598665 XQQMVGLXLIDNJJ-UHFFFAOYSA-N 290.370 2.303 0 1 CEAF CCCCN1CC[C@@H](N(C)c2ncnc3[nH]ccc23)C1 1857757235 ROZYLIXMTIMOHS-GFCCVEGCSA-N 273.384 2.269 0 1 CEAF CC(=O)N[C@H](Cc1ccccc1)C(=S)N1CCCC1 1629040 IGDVIXUYXFAKFT-CQSZACIVSA-N 276.405 2.157 0 1 CEAF O=C1N[C@H]2C(=O)c3c(Cl)sc(Cl)c3[C@H]2O1 6019285 XESIJUCJTMXHFM-WVZVXSGGSA-N 264.089 2.401 0 1 CEAF c1ccc([C@@H]([C@@H]2Cc3ccccc3O2)n2cnnn2)cc1 26185229 HRRFMPVQBDIXIJ-HOTGVXAUSA-N 278.315 2.266 0 1 CEAF C[C@@H](NCc1ccc(OCc2cccs2)cc1)C(N)=O 27656953 UOSIYPMKPSCMBH-LLVKDONJSA-N 290.388 2.291 0 1 CEAF CN[C@H](C)c1ccc2c3c(c(=O)[nH]c2c1)CCCN3 118734589 ZYMRGZONHFIBCS-SECBINFHSA-N 257.337 2.167 0 1 CEAF CC[C@H](C)[C@H]1NC(=O)C2=C1N(C)[C@@H]1C=C(O)C=CC1=C2 2356816517 DCAUMMCGTYSXEX-CUOATXAZSA-N 272.348 2.037 0 1 CEAF COC(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)C[C@H]2CC[C@@H]1N2C 36177135 GNESBMMZVPTREH-DMRZNYOFSA-N 289.375 2.435 0 1 CEAF CCCC[C@@H](O)Cn1cc(CN(C)CCC(C)C)nn1 73200503 ARSITRLYBOFDIC-OAHLLOKOSA-N 282.432 2.307 0 1 CEAF Cc1cccc(OC(=O)N2CCN3CCC2CC3)c1 43018394 KBXCOZWHXPHSEU-UHFFFAOYSA-N 260.337 2.274 0 1 CEAF COc1cc2nc(Cc3ccc(CC(=O)O)cc3)[nH]c2cn1 587961666 NAYIXNQGRQZZLS-UHFFFAOYSA-N 297.314 2.184 0 1 CEAF C[C@@H](F)[C@@H](N)c1nc2cncc(Br)c2[nH]1 587122527 FBVGYBRWNYACBM-CLZZGJSISA-N 273.109 2.078 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)-c1ccc(Cl)nc1C3 587369246 WVTNZBQZJLUWCW-UHFFFAOYSA-N 286.678 2.056 0 1 CEAF C[C@]12Cc3cc4c(O)nc(O)nc4nc3C=C1CCCC2=O 587562407 ZMYIKLPWHHKIFO-INIZCTEOSA-N 297.314 2.135 0 1 CEAF COc1cc(C2(c3nc4c[nH]c(=N)[nH]c-4n3)CC2)ccc1C 587927554 QYYGGXBOEHWALX-UHFFFAOYSA-N 295.346 2.114 0 1 CEAF COc1ccc(O)n1-c1ccnc(Br)c1 587939293 DANQVIVMPQCHMR-UHFFFAOYSA-N 269.098 2.349 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnn3cccnc13)O2 587396304 YQOGGEUAOLVANK-CQSZACIVSA-N 294.314 2.326 0 1 CEAF Cc1nc(C)c(-c2ccc3c(O)nc(O)nc3n2)s1 587563583 KKMWBWMJFZKGAQ-UHFFFAOYSA-N 274.305 2.176 0 1 CEAF Cc1nc(C(=O)NNC(=O)c2ccccc2Cl)cs1 49306834 CIORSAMHZZRFKT-UHFFFAOYSA-N 295.751 2.180 0 1 CEAF Clc1ccccc1Cc1cc2c(nn1)CCNCC2 1857563274 BLIFDCIRZMVZIN-UHFFFAOYSA-N 273.767 2.409 0 1 CEAF CCCn1c(=O)c2[nH]c(C(C)(C)C)nc2n(CCC)c1=O 12405328 XSHWZNJDUMYUQZ-UHFFFAOYSA-N 292.383 2.004 0 1 CEAF CCCN(C(C)C)[C@H]1COc2cccc(C(N)=O)c2C1 13809358 HSIWCIOUGIRMGE-GFCCVEGCSA-N 276.380 2.209 0 1 CEAF Cc1cc(C(F)(F)F)nc2c1ccc(=O)n2CCN(C)C 169335968 IERBSDCQNFNTNI-UHFFFAOYSA-N 299.296 2.285 0 1 CEAF COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccccn1 169348123 SKLGDOLOUGYSCJ-IKDKTFQJSA-N 284.359 2.121 0 1 CEAF Cc1noc([C@H](C)NC(=O)Cc2ccccc2)c1C(=O)O 2356302175 NQQRWTSUIPWAMR-JTQLQIEISA-N 288.303 2.101 0 1 CEAF Cc1ccc2nc(C[C@H]3CNCC[C@@H]3CC(=O)O)[nH]c2c1 2356319609 RCNWXOWYBMOMKU-NEPJUHHUSA-N 287.363 2.114 0 1 CEAF CO[C@@H]1COCCN(Cc2cn(C)c3ccccc23)C1 2356287022 BVLITXVTOZYOQD-AWEZNQCLSA-N 274.364 2.026 0 1 CEAF CC(C)NC(=O)N1OC[C@@H]2COc3ccccc3[C@H]21 58592167 QCOXDBDSLDYUJU-GWCFXTLKSA-N 262.309 2.102 0 1 CEAF CC(C)(C)C(=O)c1sc2[nH]c(=O)c(C(=O)O)cc2c1N 28902882 VLYJYYYEJOSFST-UHFFFAOYSA-N 294.332 2.099 0 1 CEAF CCOC(=O)C(Br)=CBr 2356479472 RCZNRJVVXOOAHG-UHFFFAOYSA-N 257.909 2.181 0 1 CEAF CN1C(=O)[C@H](O)[C@H](c2ccccc2)O[C@@H]1Cc1ccccc1 2356493560 WYWBHAHYHOTFAO-ZACQAIPSSA-N 297.354 2.146 0 1 CEAF CC1=CC[C@H]([C@](C)(O)C=C[C@@H](O)C(C)(C)O)CC1 2356731928 LWZJOPWOCKMHSC-GZBFAFLISA-N 254.370 2.172 0 1 CEAF COCCn1c(C2CC2)nc2c(NCC3CC3)ncnc21 82185050 LRCIRSYIHDZHHI-UHFFFAOYSA-N 287.367 2.172 0 1 CEAF O=C1C[C@H]2C[C@H](C[C@H](CCc3ccc(O)cc3)O2)O1 96271772 IMYQAUYSYBBAGZ-MELADBBJSA-N 262.305 2.188 0 1 CEAF COc1ccc([C@H](O)CC(=O)c2ccc(O)cc2O)cc1 238784787 YYELRKQWXYUWBU-CQSZACIVSA-N 288.299 2.413 0 1 CEAF N=C1Sc2cc(-n3ccnc3)ccc2C2=NCCCN12 95574959 JAAHCICBUVABCB-UHFFFAOYSA-N 283.360 2.365 0 1 CEAF COc1cc2c3c(c1)O[C@]1(CC[C@H](O)[C@@H](C)C1)[C@@H](C2)C3=O 587449247 IQFOPMTWFBHWSC-VUUOMBDGSA-N 288.343 2.362 0 1 CEAF COCC(=O)Cc1nc2c(Cl)c(Cl)cnc2[nH]1 587563175 NZXCSAUTYLOXHY-UHFFFAOYSA-N 274.107 2.023 0 1 CEAF CC(C)Oc1ccc2nc(/C=C\S(C)(=O)=O)[nH]c2c1 586924442 AKPQFDXIPOTYCC-SREVYHEPSA-N 280.349 2.365 0 1 CEAF Cc1cc(Br)c2[nH]c(CCO)nc2c1 586888348 CGZCERWCTXSWQN-UHFFFAOYSA-N 255.115 2.169 0 1 CEAF COc1cc2c3c(c1)O[C@H](c1ncccc1O)[C@@H](C2)C3=O 587435186 DJXWQITXNHESJK-QFYYESIMSA-N 283.283 2.285 0 1 CEAF COc1ccc2nc(C[C@H](C)CCC(=O)O)[nH]c2n1 587963210 RABHSSLBHIQIBH-MRVPVSSYSA-N 263.297 2.010 0 1 CEAF Cc1ccnc2c1CCNC21CCN(CC(F)(F)F)CC1 963076917 UEZSFEUEQXCQQY-UHFFFAOYSA-N 299.340 2.389 0 1 CEAF COC(=O)C1(C)CCC2(CC1)NCCc1c(C)ccnc12 963070613 OXKWGLXEEGBZNX-UHFFFAOYSA-N 288.391 2.484 0 1 CEAF Nc1ncnc2ncn(Cc3cccc(Cl)c3)c12 1772575755 VJFKXIBSIVJQNY-UHFFFAOYSA-N 259.700 2.110 0 1 CEAF Cc1cc(-c2ccco2)n(CC(=O)NCc2ccco2)n1 5137417 OQXQNMLWXANSGB-UHFFFAOYSA-N 285.303 2.361 0 3 CEAF COc1cc2c(c(OC)c1OC)OC(=O)C(=C(C)C)O2 13382586 AHFPJUFRLQTVDU-UHFFFAOYSA-N 280.276 2.304 0 1 CEAF COC(=O)[C@@H]1C(=N)Oc2cc(O)ccc2[C@@H]1c1cccnc1 169730720 OEZIWWMCROFRJI-KBPBESRZSA-N 298.298 2.078 0 1 CEAF CN(Cc1ccc2nc(N)nc(N)c2c1)c1ccccc1 3814840 UPIGGXVTJQLGAV-UHFFFAOYSA-N 279.347 2.431 0 1 CEAF O=C1N(c2ccccc2)C[C@@H]2CN(CC3CC3)CCN12 2356313556 JASVDHBQAZOAHE-HNNXBMFYSA-N 271.364 2.023 0 1 CEAF COc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@@]3(C)C2=O)cc1 4103750 NHYBVZSHGHHMBO-YOEUBCJZSA-N 283.327 2.397 0 1 CEAF COc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1O 8581958 KUUKOPMICNKRGE-UHFFFAOYSA-N 299.334 2.371 0 1 CEAF C[C@H]1C(=O)O[C@@H]2O[C@]3(C)CC[C@@H]4[C@H](C)CC[C@@H]1[C@@]24O3 100042776 ZQGMLVQZBIKKMP-ZIGGYOFNSA-N 266.337 2.463 0 1 CEAF biogenic,in-vitro CCC[C@]1(c2ccccc2)CC(=O)N(CCN(C)C)C1=O 27562770 INSICSKZNBEBQF-QGZVFWFLSA-N 288.391 2.045 0 1 CEAF COc1cc(CCCCC(C)(C)O)oc(=O)c1C 103291442 IYROPNSRVNRQKE-UHFFFAOYSA-N 254.326 2.441 0 1 CEAF CC1(C)C[C@@H]2C(=O)c3coc(CO)c3[C@@](C)(O)[C@H]2C1 2356426720 HOJZCRCFJWJCPP-KPCOEVGBSA-N 264.321 2.228 0 1 CEAF CC(C)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@](C)(O)C[C@]12O 2356529574 LTYSCRGHSLEUTB-YTFOTSKYSA-N 256.386 2.086 0 1 CEAF CCOc1ccc(-c2csc(NC(=O)C(=O)O)n2)cc1 39415206 DJZZHJGHDULMLW-UHFFFAOYSA-N 292.316 2.232 0 1 CEAF OCCOc1cc2c(NC3CCCCC3)ncnc2cn1 40893211 AOBQCCYDDDKTOQ-UHFFFAOYSA-N 288.351 2.141 0 1 CEAF C[C@@H]1C(=O)O[C@H]2CCC3=C[C@H](O)C[C@H](C)[C@@]3(C)[C@H]21 238779502 MDIDXXJDMAGSFD-NMZOAQAJSA-N 250.338 2.291 0 1 CEAF O[C@]12[C@H]3[C@@H]4[C@@H]5[C@@H]6C[C@@H]([C@H]53)[C@@H]1[C@@H]6[C@H]4N2Cc1cccc(F)c1 253838877 DUZFRLZTNIIHKJ-OJDFKJTGSA-N 283.346 2.086 0 1 CEAF CCOc1cc(-c2cccc(F)c2)nn1CC(=O)O 587871990 RUZDAEHMXIGXQW-UHFFFAOYSA-N 264.256 2.173 0 1 CEAF Oc1nc(S)nc2[nH]c(-c3occ4c3CCC4)nc12 586905127 HACPJFBRPPCCBL-UHFFFAOYSA-N 274.305 2.096 0 1 CEAF Cc1ccnc2[nH]c(-c3cc(N)c(N)cc3F)nc12 587136948 MCLAQUJROGKXIR-UHFFFAOYSA-N 257.272 2.237 0 1 CEAF N=C(N)c1ccc2nc([C@@H]3C[C@H](O)c4ccccc43)[nH]c2c1 586901936 JIMOLOSDCLVSAV-DOMZBBRYSA-N 292.342 2.416 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(F)cnc1N)O2 587383982 INTMAUSMAYNPLU-ZDUSSCGKSA-N 287.294 2.400 0 1 CEAF Cc1ncsc1CCc1nc2cccc(C(N)=O)c2[nH]1 587028646 YGOYESREIHHVGN-UHFFFAOYSA-N 286.360 2.212 0 1 CEAF O=C(O)Cc1ccc2c(c1)OCc1ccccc1[C@H]2O 169322592 GFTBIAZIAMRCPW-MRXNPFEDSA-N 270.284 2.288 0 1 CEAF Cn1c2ccccc2n2c(=O)c(-c3cccs3)nnc12 13675609 NFPMWVSRTRIRJL-UHFFFAOYSA-N 282.328 2.310 0 1 CEAF CC(=O)CC[C@H](/C=C/[C@]1(C)C[C@@H](O)C(=O)O1)C(C)C 14485687 CNJNQUXKFPWAMJ-AZTXLIBOSA-N 268.353 2.251 0 1 CEAF O=C(O)c1nc2ccccc2[nH]c1=Nc1ccc(O)cc1 1857635052 OVFXYHHZLWWAJN-UHFFFAOYSA-N 281.271 2.199 0 1 CEAF C[C@H](CO)[C@@H]1C=CC[C@](C)([C@H](CO)c2ccccc2)N1 2356331526 YSUCNWVIMFLBPV-MXASKKJJSA-N 275.392 2.068 0 1 CEAF CCO[P@](=O)(NC(C)C)Oc1cc(O)ccn1 103146050 KRCAXKSCZBOJDT-QGZVFWFLSA-N 260.230 2.309 0 1 CEAF Oc1ccccc1-c1cc(-c2nc(C3CC3)n[nH]2)[nH]n1 67457839 JCJBADZCYUTSKE-UHFFFAOYSA-N 267.292 2.445 0 1 CEAF Cc1n[nH]c2ccc(-c3cncc(OCCN)c3)cc12 63298603 ZYTFPHRVOZXPGZ-UHFFFAOYSA-N 268.320 2.271 0 1 CEAF CC(=CNNc1nc(C)cc(C)n1)c1ccccn1 2356620635 ACGPAZSUHYUDQA-UHFFFAOYSA-N 255.325 2.466 0 1 CEAF O=C(NCCCc1ccccc1)Nc1ncnc2[nH]ncc12 39369466 ANKQQTWXHGILGG-UHFFFAOYSA-N 296.334 2.107 0 1 CEAF CN1c2ccccc2[C@@]2(O)C(=O)[C@]1(C)[C@H]1CCC=C[C@H]12 36381790 FEFNMFNVMZYPEE-HJSHSUPBSA-N 269.344 2.248 0 1 CEAF CN(C)[C@H]1CCc2c(c3ccccc3n2CC(=O)O)C1 39214088 MIUOORQALKEJAK-NSHDSACASA-N 272.348 2.145 0 1 CEAF COP(=O)(CNC1(C(=O)O)CCCCCC1)OC 40423670 LZPPCRUZROXOLL-UHFFFAOYSA-N 279.273 2.197 0 1 CEAF COCCNc1cc(OC(C)C)nc(OC(C)C)n1 40881075 QWJSKUBBHKFOHJ-UHFFFAOYSA-N 269.345 2.109 0 1 CEAF C[C@]1(CO)CCC[C@@]23CO[C@@H]4OCC(=CC[C@H]12)[C@H]43 86028116 VNQZAZXRYYZGBO-UXXRCYHCSA-N 250.338 2.104 0 1 CEAF in-man O=C(Nc1cc2ccc(N3CC[C@@H](O)C3)cc2cn1)C1CC1 144311297 ONUNOOGKYPRZDG-OAHLLOKOSA-N 297.358 2.154 0 1 CEAF C/C=C1\C[C@@H]2[C@H](OC)Nc3ccccc3C(=O)N2C1 238773733 GXZMUPRZQIWFJW-NHMTZTLUSA-N 258.321 2.245 0 1 CEAF CC1=C[C@]2(O)CC(C)(C)C[C@]23O[C@@]1(O)CC[C@H]3C 96911591 YCTDLGNLUVIXEV-KAOXEZKKSA-N 252.354 2.371 0 1 CEAF CCCC(=O)OC(OC(=O)CCC)OC(=O)CCC 230557006 QNKPSNMYTQSHGF-UHFFFAOYSA-N 274.313 2.300 0 1 CEAF COc1cncc2nc(C[C@H]3CCC(=O)[C@H]3C)[nH]c12 587963701 QRDYSBDFANNYLN-DTWKUNHWSA-N 259.309 2.124 0 1 CEAF CCc1cc(O)nc(SCc2nc3cccnc3[nH]2)n1 586966247 CAMXXDLFCDXOCT-UHFFFAOYSA-N 287.348 2.308 0 1 CEAF COCC(=O)Cc1nc2cc(Br)cc(C)c2[nH]1 587563173 NZBVAAACYOJEGJ-UHFFFAOYSA-N 297.152 2.392 0 1 CEAF COc1nccc2nc(C[C@H]3CCC(=O)[C@@H]3C)[nH]c12 587960737 AYQOQRXNBLMQCN-RKDXNWHRSA-N 259.309 2.124 0 1 CEAF CO[C@H](C)COC1CCC(c2nc3cncnc3[nH]2)CC1 587952302 OKURGAINQYQBSZ-VOMCLLRMSA-N 290.367 2.431 0 1 CEAF Nc1cncc(-c2nc3ccc(Br)nc3[nH]2)c1 587253514 BBHPSWDFQQISPX-UHFFFAOYSA-N 290.124 2.365 0 1 CEAF Brc1cncc2nc(C3=COCC3)[nH]c12 586912065 CNADWPGBHNMKKT-UHFFFAOYSA-N 266.098 2.482 0 1 CEAF CCOC(=O)[C@@H](F)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587383698 VBVJZEYRBSUVPN-HIFRSBDPSA-N 295.310 2.202 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCN(C)CC1)O2 587397339 ZWGISBGBMLMPQY-INIZCTEOSA-N 274.364 2.397 0 1 CEAF Cc1nc2c(s1)[C@]1(CCC2)c2nn(C)cc2CCN1C 963954304 IVTYDBFBMKMHRZ-HNNXBMFYSA-N 288.420 2.253 0 1 CEAF O=C(O)c1cn(CCc2ccccc2Cl)cc(O)c1=O 1772571426 NSPZBYYRXJSQCS-UHFFFAOYSA-N 293.706 2.148 0 1 CEAF O=C1[C@H]2[C@@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1c1ccccc1 13120020 ZGRBDOVPDXEDMO-VWUVDNNOSA-N 253.301 2.388 0 1 CEAF CSc1nc(N)c2ncc(-c3ccccc3)nc2n1 339529 VHBSJCVUHXXIDA-UHFFFAOYSA-N 269.333 2.391 0 1 CEAF COc1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@]2(C)C1=O 1163936 WWVJXVPBFSAHRR-KOZDUTSQSA-N 283.327 2.397 0 1 CEAF CCc1ccc(O[C@H](C)[C@@H](O)CNC(C)C)cc1 28227921 IPSUFEVDTFTCNZ-DOMZBBRYSA-N 251.370 2.375 0 1 CEAF COCc1cc(O)n2nc(-c3ccc(OC)cc3)cc2n1 104029698 MLDAFYDNSUCODV-UHFFFAOYSA-N 285.303 2.257 0 1 CEAF CC[C@@H](C)Sc1cccc(OS(C)(=O)=O)n1 103179404 PUAYDVGAHOFFIU-MRVPVSSYSA-N 261.368 2.311 0 1 CEAF COCCn1ccnc1-c1nc2c(C)[nH]n(C(C)C)c-2n1 103585885 YPQIVYLELVLXOF-UHFFFAOYSA-N 288.355 2.110 0 1 CEAF COC(=O)[C@@H]1[C@@H]2CC[C@H]3C[C@H]1/C(=C/c1nccs1)CN32 100891505 UBKBUNHUOYOTFP-VTDNXZSSSA-N 290.388 2.182 0 1 CEAF C=Cc1ccc2c(=O)c(C(=O)O)cn(-c3nccs3)c2n1 26186676 CRAVKYQVQNALFV-UHFFFAOYSA-N 299.311 2.183 0 1 CEAF C[C@H](CCC(=O)C(C)(C)O)[C@H]1C=C[C@@](C)(O)CC1 2356699423 SIPNOLNROKKJJJ-TYNCELHUSA-N 254.370 2.460 0 1 CEAF Clc1cc(N2CC[C@H]3CN[C@H]3C2)cnc1Cl 35080248 PDNPYVGEHRTDKO-XVKPBYJWSA-N 258.152 2.187 0 1 CEAF c1ccc(-n2cccn2)c([C@@H]2Cc3nccn3C2)c1 40379317 IPPGENORPYHMGX-GFCCVEGCSA-N 250.305 2.409 0 1 CEAF O=C1NC(=O)[C@H](c2ccc(Cl)c(Cl)c2)N2CCC[C@@H]12 96939100 PMQNDJQMMZNHRP-QWRGUYRKSA-N 299.157 2.155 0 1 CEAF CN1CCc2nc(COc3cccc(F)c3)ccc2C1=O 142337256 HEGIUSGOQRBRBL-UHFFFAOYSA-N 286.306 2.428 0 1 CEAF Cc1nc(C)c(Cc2nc3[nH]c(=N)[nH]c(Cl)c-3n2)s1 587011631 ISMATSYLFNFLJK-UHFFFAOYSA-N 294.771 2.035 0 1 CEAF N=c1[nH]c2nc(/C=C/c3ccc(N)cc3)nc-2c(Cl)[nH]1 587251773 NRCSFDNMFZWYDU-ZZXKWVIFSA-N 286.726 2.123 0 1 CEAF C[C@H](Oc1ccc(F)c(F)c1)c1nc2c[nH]c(=N)[nH]c-2n1 587150585 MGRYKRCRQRFDFT-LURJTMIESA-N 291.261 2.135 0 1 CEAF Nc1c(F)c(F)cc(-c2nc3cnncc3[nH]2)c1F 587137329 ZYWFJCNXPYGMTK-UHFFFAOYSA-N 265.198 2.019 0 1 CEAF COc1cc2c3c(c1)O[C@@H](c1ncco1)[C@@H](C2)C3=O 587435100 CABMVVJGXVKZEO-TVQRCGJNSA-N 257.245 2.172 0 1 CEAF CCc1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)n[nH]1 587438371 FHBFVGKHLQQOAY-BZNIZROVSA-N 284.315 2.469 0 1 CEAF Oc1nc(O)c2ccc(-c3c(F)c[nH]c4nccc3-4)nc2n1 587369845 PXVBOEVTEFYQCM-UHFFFAOYSA-N 297.249 2.070 0 1 CEAF Oc1nc(O)c2ccc([C@H]3C[C@H]4CC[C@@H]3C4)nc2n1 587561262 GOPYJBXBCBDJSQ-XKSSXDPKSA-N 257.293 2.340 0 1 CEAF COC(=O)c1cc(CCCCCCO)sc1N 1772610286 OEYRGZRSASETOE-UHFFFAOYSA-N 257.355 2.212 0 1 CEAF CC(C)(O)CCC[C@](C)(O)c1ccc(CO)cc1O 13377536 ZSQLKDGBAFLLSE-HNNXBMFYSA-N 268.353 2.033 0 1 CEAF CCCOC(=O)c1cc(OC)c(C[C@@H](C)N)cc1OC 13450425 WCFHJUFPNNTMGG-SNVBAGLBSA-N 281.352 2.160 0 1 CEAF CC(C)[C@H](CO)NCc1nccc(-c2ccc(F)cc2)n1 204408370 PBTQEEYTTVMPBE-HNNXBMFYSA-N 289.354 2.389 0 1 CEAF O=C1c2[nH]c3ccccc3c2CN2CC[C@@H](C2)N1C1CC1 1857582431 JBEZSVYHLXOZHL-LBPRGKRZSA-N 281.359 2.360 0 1 CEAF CC(C)OCCCNc1ncnc2c1nc1n2CCCC1 6936895 DLRWWYVZHVYGDE-UHFFFAOYSA-N 289.383 2.390 0 3 CEAF COC(=O)[C@H]1[C@H]2C[C@@H]3CC[C@H]1N3C/C2=C\c1nccs1 100891508 UBKBUNHUOYOTFP-PGZROUHNSA-N 290.388 2.182 0 1 CEAF COc1ccc(C2=[N+]([O-])C(C)(C)C(C)(C)N2[O])cc1OC 101435001 QSKZTCJEIGLVFU-UHFFFAOYSA-N 293.343 2.179 0 1 CEAF COc1ccc(-n2cc3c(n2)CC[C@H](C(=O)O)C3)cc1 108247536 TTYWYWMSECLGEO-JTQLQIEISA-N 272.304 2.070 0 1 CEAF COc1ccc2[nH]c3c(c2c1)[C@H]1CCCN(C1)[C@@H]3C(=O)O 28948225 BDRAYCVSLZSFNY-VFZGTOFNSA-N 286.331 2.495 0 1 CEAF CC[C@H]1Cc2c(C)nc3ncnn3c2N1C(C)(C)C 28015036 NZDMLEFJOPQTNZ-JTQLQIEISA-N 259.357 2.372 0 1 CEAF CCn1c(-c2cccc(C(F)(F)F)c2)nn(C)c1=O 26664767 RXZLOYRZINIUKZ-UHFFFAOYSA-N 271.242 2.288 0 1 CEAF O=C1NN=C[C@@H]2c3cc(OCc4ccccc4)ccc3N[C@H]12 28820163 RJZNWBRMWNTBEA-ZBFHGGJFSA-N 293.326 2.259 0 1 CEAF CCn1c(=O)c2ccc(Cl)cc2n2c(S)nnc12 26184140 VPFWMKKHJPDOCX-UHFFFAOYSA-N 280.740 2.006 0 1 CEAF CNc1nc(-c2cccc(C(=O)N(C)C)c2)cn2ccnc12 61905633 XZBKFLUANXUYRV-UHFFFAOYSA-N 295.346 2.140 0 3 CEAF O=S1(=O)CCSCCN1Cc1cccc(Cl)c1 72141745 YNMCNWHHJQCZJQ-UHFFFAOYSA-N 291.825 2.219 0 1 CEAF COc1ccccc1Nc1cnccc1NS(C)(=O)=O 48918644 PUTRHUICKBWDCF-UHFFFAOYSA-N 293.348 2.205 0 1 CEAF Nc1ncc(-c2ccncc2)c(-c2ccccc2O)n1 40880741 CWRFXUZJFRHTHA-UHFFFAOYSA-N 264.288 2.493 0 1 CEAF Cc1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@@H]3C2=O)c1 141622797 RCGVJEDMCIQVHH-RFHZTLPTSA-N 253.301 2.307 0 1 CEAF C[C@]12CC[C@@H](O)[C@]13C[C@@H](CC2)[C@]1(C)CO[C@@]3(C)O1 257473767 LKEZYVLTHMLNIH-SPJHXALWSA-N 252.354 2.469 0 1 CEAF endogenous,in-man O[C@@]12[C@@H]3[C@H]4C[C@H]5[C@@H]6[C@@H]4[C@@H]1[C@@H]6[C@@H]([C@H]53)N2Cc1cccc(F)c1 253838872 DUZFRLZTNIIHKJ-GBGAKDAYSA-N 283.346 2.086 0 1 CEAF N=C1N[C@@H]2CC[C@H](NC(=O)c3ccccc3)C[C@@H]2CS1 473132765 WGWSESJJAYIMCO-FRRDWIJNSA-N 289.404 2.225 0 1 CEAF c1ccc(CN2C3=NCCN3c3ccccc32)nc1 299832881 UJSRSJFCHKUONR-UHFFFAOYSA-N 250.305 2.278 0 1 CEAF COc1nn(Cc2cccc3ccccc23)c(=O)o1 473135297 HENAVSXFOWXMFM-UHFFFAOYSA-N 256.261 2.046 0 1 CEAF O=C1NC(=O)[C@H]2c3[nH]c4ccccc4c3[C@@H]3CCC[C@H]3[C@H]12 299816484 BGLCHQRMAMFEPY-NHPAQXRMSA-N 280.327 2.421 0 1 CEAF O=c1ccc2cc(-c3nc4ncc[nH]c-4n3)ccc2o1 586918268 MSUYNGIPTFXUBW-UHFFFAOYSA-N 264.244 2.078 0 1 CEAF CN(C)S(=O)(=O)c1ccc2nc(C3=CCCC3)[nH]c2c1 586884424 PPMJOZDBAVISEW-UHFFFAOYSA-N 291.376 2.381 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc(C(N)=O)c1)O2 587388595 FEOYCYTXIPYWKK-HNNXBMFYSA-N 296.326 2.383 0 1 CEAF Cc1csc(-c2ccc3c(O)nc(O)nc3n2)c1 587564309 PLXYBVLYEOVLJM-UHFFFAOYSA-N 259.290 2.473 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(C)nn(C)c1F)O2 587386958 NBPWIRLOJIOMTG-GFCCVEGCSA-N 289.310 2.465 0 1 CEAF C=C1C=C(NN)n2nc(C)c(-c3ccc(OC)cc3)c2N1 958004573 YWYYNHCNSVZWML-UHFFFAOYSA-N 283.335 2.068 0 1 CEAF CC(=O)N[C@@H]1CCCc2nc3ccccc3c(N)c21 3802306 TWNOKUVCEGFLLQ-GFCCVEGCSA-N 255.321 2.331 0 1 CEAF COc1cccc(Cn2c(=O)cc(C)c3c(C)nn(C)c32)c1 8605795 UTPIUXMKAMNVJH-UHFFFAOYSA-N 297.358 2.409 0 1 CEAF CC(=O)N1CCc2[nH]c3ccc(N(C)C(C)=O)cc3c2C1 103255631 JDXRFHUXSKODEX-UHFFFAOYSA-N 285.347 2.055 0 1 CEAF C[C@H](C[C@H]1COC(N)=N1)Oc1ccc(F)c(Cl)c1 117252110 WJEVBKQGPZPUSR-SFYZADRCSA-N 272.707 2.350 0 1 CEAF O=C(O)[C@H]1[C@@H](c2ccccc2)c2ccccc2[C@H](O)[C@@H]1CO 105042874 RAESRZQFJCRAIX-TWMKSMIVSA-N 298.338 2.175 0 1 CEAF CN1[C@@H]2CC[C@@H]1CC(N1C(=O)Cc3ccccc31)C2 101376164 STKNDKXDHHJNSE-CHWSQXEVSA-N 256.349 2.201 0 1 CEAF Nc1nc2ccnc(-c3ccc(C(F)(F)F)cc3)n2n1 28240386 RHCYTNCHNJZYBO-UHFFFAOYSA-N 279.225 2.392 0 1 CEAF C[C@@H]1C[C@H]2[C@@H](O)c3nc(O)ccc3[C@@]3(C1)NCCC[C@H]23 2356413841 BFDHEKFEPMAOLG-IYNXJIPJSA-N 274.364 2.075 0 1 CEAF C[C@@H](OCC1CC1)c1ccc2c(n1)N1[C@H](C)CNC[C@H]1C2 38458390 HBPFKRQLQBROKQ-LALPHHSUSA-N 287.407 2.292 0 1 CEAF OC1CCN(C(=S)c2c[nH]c3ccccc23)CC1 72319613 VTQVMVULAOZKHG-UHFFFAOYSA-N 260.362 2.300 0 1 CEAF in-vitro COc1ccc(C2=NN(CN3CCCC3)C(=O)CC2)cc1 49807753 XJNPLBOTENQZTA-UHFFFAOYSA-N 287.363 2.075 0 1 CEAF COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCN2)c1 96273368 UAFJMITWUKBNEN-NOLJZWGESA-N 276.380 2.352 0 1 CEAF C[C@@H]1C(=O)CC[C@@H]1Cc1nc2cccc(C(=O)O)c2[nH]1 587964120 YUBNKBBWFLUDBF-DTWKUNHWSA-N 272.304 2.419 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)-c1cc(F)ccc1CC3 587369167 DELNTTMFQNWWCQ-UHFFFAOYSA-N 283.262 2.341 0 1 CEAF COc1ccc([C@@H](O)[C@H](C)c2nc3cncnc3[nH]2)cc1 587935692 IKABIRYLWOLZPL-ZANVPECISA-N 284.319 2.199 0 1 CEAF CCOC(=O)Cc1ccc2nc(C[C@@H](C)N(C)C)[nH]c2c1 587191566 MKSRHCZAMOQLLY-LLVKDONJSA-N 289.379 2.161 0 1 CEAF Cc1cccc(OCc2nc3c(O)ncnc3[nH]2)c1C 587564700 WHPNEIUXPQOQOU-UHFFFAOYSA-N 270.292 2.254 0 1 CEAF O=C(O)C[C@H](O)Cc1nc2cc(Cl)c(Cl)cc2[nH]1 586893786 ZSUDUMPZESSUMB-RXMQYKEDSA-N 289.118 2.248 0 1 CEAF c1ccc(CNCc2nc(-c3ccncc3)n[nH]2)cc1 1772637816 APEFLNVETGBRDG-UHFFFAOYSA-N 265.320 2.157 0 1 CEAF O=C(C[C@@H](O)c1ccc(O)cc1)c1ccc(O)cc1O 13340749 OCTMMRDISKQYEL-CYBMUJFWSA-N 274.272 2.110 0 1 CEAF biogenic,in-vitro COc1cc(O)c2c(c1C)[C@@](C)(O)c1c(C)coc1C2=O 5882788 UGIZRFRSCNHRSP-INIZCTEOSA-N 288.299 2.411 0 1 CEAF CN1CCC=C(c2nsnc2SCCF)C1 13740006 CPKWHOIMDNYZJG-UHFFFAOYSA-N 259.375 2.319 0 1 CEAF S=C(NCCCc1c[nH]cn1)NCc1ccccc1 13741797 PFUUXZGURCXBQK-UHFFFAOYSA-N 274.393 2.007 0 1 CEAF Cc1cc(O)c2c(O)c3c(cc2c1)C[C@H](O)CC3=O 15256015 JNQGXIWEBUFDSA-JTQLQIEISA-N 258.273 2.049 0 1 CEAF Oc1cccc(-c2nnc3ccc(-c4cc[nH]n4)cn23)c1 1857551025 LQQJJTQOQBWLDQ-UHFFFAOYSA-N 277.287 2.492 0 1 CEAF CCCCN=c1[nH]c(=N)[nH]c(-c2ccccc2)c1CCCN 1857591492 RJJVUOCLTMTEOR-UHFFFAOYSA-N 299.422 2.081 0 1 CEAF Cc1ccc(-c2c(Nc3cccnc3)c(=O)c2=O)cc1 6783358 UDXPOYWCBTVLEI-UHFFFAOYSA-N 264.284 2.397 0 1 CEAF CCN(CC)C1=C[C@H]2NC(=O)C=C(C(F)(F)F)[C@@H]2C=C1 101488037 RFRYFMLSGCYLAU-CMPLNLGQSA-N 286.297 2.385 0 1 CEAF CSC1=NC(=O)[C@@]2(CC(C)(C)Oc3ccccc32)N1 29312183 SXYUCIDLILNTOX-AWEZNQCLSA-N 276.361 2.292 0 1 CEAF CNc1cncc(-c2cccc(C(=O)NC3CC3)c2)n1 61929498 LLENZEZAFQMJLD-UHFFFAOYSA-N 268.320 2.078 0 3 CEAF O=C(c1ccccc1)[C@@](O)(Cn1cncn1)c1ccccc1 26009116 AVUAAOVIRAEOSW-QGZVFWFLSA-N 293.326 2.049 0 1 CEAF c1ccc(N2Cc3ccccc3-n3nncc3C2)nc1 61924181 MQVQWXXKPHNEBE-UHFFFAOYSA-N 263.304 2.183 0 3 CEAF CC(=O)Sc1c(C)n(C)n(-c2ccccc2)c1=O 29399319 IZCFUIQGQVILNW-UHFFFAOYSA-N 262.334 2.123 0 1 CEAF Cc1ccc(-c2cc(C)c(N)[n+](CCCC(=O)O)n2)cc1 26501735 XCAIMELSQIXFIH-UHFFFAOYSA-O 286.355 2.100 0 1 CEAF CC(C)(O)[C@@H]1CCC[C@@]2(C)[C@H]1[C@](C)(O)CC[C@H]2O 2356622046 ZPDHVDPIZLFYGN-GGUBGCTKSA-N 256.386 2.086 0 1 CEAF Cc1ncn2c1Cn1ncnc1-c1cc(Cl)ccc1-2 35837959 FVIWEOUHYRAQKY-UHFFFAOYSA-N 271.711 2.454 0 1 CEAF CO[C@@H]1OC(=O)C2=C3CC(C)(C)C[C@@H]3[C@H](C)[C@@H](O)C[C@@H]21 2356865015 WIPUFEVHMOYVPR-YGMDGNCASA-N 280.364 2.265 0 1 CEAF CC[C@@H]1N[C@H](C(=O)OC)Cc2c1[nH]c1ccc(O)cc21 40465019 WEHKFLLRPHVXEH-AAEUAGOBSA-N 274.320 2.012 0 1 CEAF CCCN1CNc2c(c(=O)[nH]c(=S)n2CC(C)C)C1 49049597 XTVPUIZMFKJJMY-UHFFFAOYSA-N 282.413 2.157 0 1 CEAF O=C(O[C@@H]1C[C@@H]2CC[C@@H]1C2)[C@H]1[C@@H]2C=C[C@H](C2)[C@H]1C(=O)O 195289588 AJWCRWFMCWDAOU-UAZQNFISSA-N 276.332 2.241 0 1 CEAF CC(=O)N1CCCn2nc(COc3cccc(F)c3)cc21 473151235 OLKQZPTXYHYAGH-UHFFFAOYSA-N 289.310 2.358 0 1 CEAF Cc1cccc(-n2c(N)nc3ccc(O)nc32)c1F 653666582 IJUKDUHGYMRYNN-UHFFFAOYSA-N 258.256 2.156 0 1 CEAF Nc1cccc(O)c1-c1nc2ccc([C@@H](N)N=O)cc2[nH]1 587249761 IZTLHYXNTQGBIX-ZDUSSCGKSA-N 283.291 2.241 0 1 CEAF Cc1ccc([C@@H](C)[C@@H](O)c2nc3c(O)ncnc3[nH]2)cc1 586890830 PHTYZLOSRVZNFE-BXKDBHETSA-N 284.319 2.204 0 1 CEAF CC(C)(C)c1ccc2nc(C3(O)CCOCC3)[nH]c2n1 586913456 LKGSIGJHODYROD-UHFFFAOYSA-N 275.352 2.253 0 1 CEAF CC(C)(C)c1ccc2nc([C@@H]3CSCC(=O)N3)[nH]c2n1 587040742 BEINYJOKVXEPDW-VIFPVBQESA-N 290.392 2.160 0 1 CEAF CC(C)(C)OC(=O)Nc1ccc([C@H](N)N=O)cn1 957756824 SNPNYHSXBAQWBM-SECBINFHSA-N 252.274 2.152 0 1 CEAF CCC(=O)N1[C@H](C(=O)O)CS[C@@H]1c1ccc(OC)cc1 5035990 MKUKLTJHODEZEY-WCQYABFASA-N 295.360 2.132 0 3 CEAF O=C(CC(=O)c1c[nH]c2ccc(Cl)cc12)c1nc[nH]n1 5974319 BCWOHJCIBWLUPW-UHFFFAOYSA-N 288.694 2.395 0 1 CEAF Cc1c2c(c(O)c3c1[C@](C)(O)C(=O)O3)CCC[C@@H]2C 13299557 PEUSPOKFWAPKRH-ZIDLFYJRSA-N 262.305 2.267 0 1 CEAF CCOC(=O)/C=C1\C[C@H](C(=O)OCC)Oc2ccccc21 13814363 YVIFEIMNHQFCPX-PLSXKVAHSA-N 290.315 2.347 0 3 CEAF COc1c2c(cc3cc(C)cc(O)c13)C[C@@H](O)CC2=O 15256024 FFGIIHUXQYPQRK-LLVKDONJSA-N 272.300 2.352 0 1 CEAF COCC(=O)N1CCC[C@@]2(CCN(c3ccccc3)C2)C1 3955885 XKAFFMGSMJXZTG-KRWDZBQOSA-N 288.391 2.152 0 1 CEAF Cc1cc(CO)c2c(c1)Oc1ncccc1C(=O)N2C 6521868 KDRBBTACRJGQHR-UHFFFAOYSA-N 270.288 2.265 0 1 CEAF COc1ccc([C@@H]2CCN(Cc3cccnc3)C[C@H]2O)cc1 7999463 KJVSEDNCGBHECA-ZWKOTPCHSA-N 298.386 2.441 0 3 CEAF O=C1NN=C(Cc2ccccc2)[C@H]1c1ccccc1 104659908 LUXZYFYSNLWQEP-OAHLLOKOSA-N 250.301 2.499 0 1 CEAF O=C(Nc1nccs1)c1ncsc1NC(=O)C1CC1 28125107 FGNBYODXHOOPPW-UHFFFAOYSA-N 294.361 2.200 0 1 CEAF Cc1cc(CN(C)Cc2cc(C(F)(F)F)[nH]n2)on1 20859953 RUVOGDJVUMIOAO-UHFFFAOYSA-N 274.246 2.357 0 1 CEAF O=C(O)[C@@H]1CCc2sc(Cn3ccnc3)cc2C1 28261519 JKYIFGRLLASWQN-SECBINFHSA-N 262.334 2.182 0 1 CEAF CC(=C[C@@H](O)[C@H](O)C(C)C)C1CCC(C)(NC=O)CC1 2356794214 HTNDEEKQVJYFCD-LVDPKSTMSA-N 283.412 2.005 0 1 CEAF O=c1c2cn(-c3ccc(O)cc3)nc2c2ccccc2n1O 49582908 NKLVBVGYVHKLMD-UHFFFAOYSA-N 293.282 2.283 0 1 CEAF O=C(O)c1ccc(-c2nnc(NC(=O)C3CC3)s2)cc1 84738914 LRNQGJZKRXRVKO-UHFFFAOYSA-N 289.316 2.252 0 1 CEAF CC1(C)CC(=O)N(Nc2ccc(Cl)cc2)C1=O 40917275 MSWGVMYDOTWLFT-UHFFFAOYSA-N 252.701 2.452 0 1 CEAF CCOC(=O)c1cc2c(N)c3c(nc2nc1C)CCC3 49111578 KEQYWVWFPKVEHO-UHFFFAOYSA-N 271.320 2.186 0 1 CEAF N=c1cc2nc(-c3csc([C@H]4CCCO4)n3)[nH]c2c[nH]1 587016265 ITGDCZLZQOQPCT-SNVBAGLBSA-N 287.348 2.345 0 1 CEAF NC(=O)c1cccc2nc([C@@H]3Cc4cc(F)ccc4O3)[nH]c12 587173807 JRHBPJSHVZXNQZ-ZDUSSCGKSA-N 297.289 2.477 0 1 CEAF C=CC(=O)Nc1ccc(-c2nc3c(=N)[nH]ccc3[nH]2)cc1 587244267 NSXAPBSLZAHPLX-UHFFFAOYSA-N 279.303 2.162 0 1 CEAF NC1CC2(CC(=O)c3ccc4c(c3O2)CCCC4)C1 587507189 AYHSCXXNSLDGMG-UHFFFAOYSA-N 257.333 2.391 0 1 CEAF CCCCCCSc1nc2nc(O)[nH]c2c(=O)[nH]1 13756637 QASPLVUWJVVUJU-UHFFFAOYSA-N 268.342 2.024 0 1 CEAF O=C1N[C@H](C2CC2)Cc2[nH]c(-c3ccncc3)cc21 13979516 YKAJZASNPFYXPE-ZDUSSCGKSA-N 253.305 2.141 0 1 CEAF c1ccc(-c2cncc(N3C[C@@H]4C[C@H](C3)N4)c2)cc1 168086124 GTMXEEZPDPKGRK-GASCZTMLSA-N 251.333 2.299 0 1 CEAF COc1cccc(NC(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)O)c1 101055382 BIZXJOLLOODDNH-JYILRKAJSA-N 287.315 2.157 0 1 CEAF C[C@@]12CCC[C@]3(C)C=C4COC(=O)C=C4[C@H](OC1=O)[C@H]23 2356455192 KHNMYKVCFIRKAX-UGQVUOCMSA-N 274.316 2.148 0 1 CEAF CCC[C@H](C)[C@]1(c2ccc(N)cc2)CCC(=O)NC1=O 28768821 JVNMDCLTBQVGIG-ZBEGNZNMSA-N 274.364 2.379 0 1 CEAF Cc1coc2c1C(=O)C[C@](C)(O)CC[C@@H](O)[C@@H](C)C2 2356647635 DAOVGZXAKRHXGO-ZVWUFJHRSA-N 266.337 2.245 0 1 CEAF CCCC=CC=C[C@@H](CCC(=O)OC)[C@@H](CO)C(=O)O 2356710719 PVHUKALHRBPQNM-QWHCGFSZSA-N 284.352 2.161 0 1 CEAF CC(C)=CCC=C(C)[C@@H]1CN[C@H](C(=O)O)[C@@H]1CC(=O)O 2356824116 GSLRBTJVJMDETK-DYEKYZERSA-N 281.352 2.053 0 1 CEAF COCc1cc(O)cc(S(=O)(=O)c2ccc(C)cc2)n1 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Oc1nc(O)c2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2n1 586891630 SECOYZJIDCBCRR-GKINPVFPSA-N 286.335 2.232 0 1 CEAF Cc1[nH]c2c(C(=O)O)cccc2c1C(=O)c1cnn(C)c1 587637916 BHOMZDXZTZMJFG-UHFFFAOYSA-N 283.287 2.139 0 1 CEAF Oc1nc(O)c2ccc(COCc3ccccc3)nc2n1 587559015 DVMLIONDWUGLBE-UHFFFAOYSA-N 283.287 2.153 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](CCCC1OCCO1)O2 587414993 XHDVBXJDHNIKDO-NSHDSACASA-N 291.347 2.454 0 1 CEAF C/C(=C\N(C)C)[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587386481 JNJRUMDFPAYQGB-PLWJUESGSA-N 260.337 2.376 0 1 CEAF C[C@H]1CCc2c(CO)c[n+](CCc3ccc(O)cc3)cc21 13461790 XLWXLZKPQFKGJS-ZDUSSCGKSA-O 284.379 2.464 0 1 CEAF endogenous,in-man Cn1cc(C(=O)N[C@@H]2CN3CCC2CC3)c2ccccc21 13832744 HOXMHYCUYFWTJV-OAHLLOKOSA-N 283.375 2.002 0 1 CEAF Fc1cccc(CCN[C@@]23O[C@@H]4[C@@H]5[C@@H]6[C@H]([C@@H]7C[C@@H]6[C@@H]4[C@@H]72)[C@@H]53)c1 169311614 CWYDYWFZPBTTIM-XEXJQHFJSA-N 297.373 2.441 0 1 CEAF CC(=O)N[C@@]1(C)[C@H]2CC[C@@]3(C)N[C@@H](C)[C@H]1C[C@H]3C2 1857774761 DENJDTLVEMDPKX-MAMMZNRUSA-N 250.386 2.068 0 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2.123 0 1 CEAF c1cc2c(s1)[C@H](Cc1nc3cnncc3[nH]1)OCC2 587034029 BRSYAOCYCPUCIU-NSHDSACASA-N 272.333 2.271 0 1 CEAF COC(=O)C[C@H](C)Cc1nc2cccc(OC)c2[nH]1 587784413 GVYJFKSXKWNWDJ-SECBINFHSA-N 262.309 2.313 0 1 CEAF Nc1ncc(Cl)cc1[C@@H]1NCCc2ccc(O)cc21 963344144 ZFOVOECJAPAONO-CYBMUJFWSA-N 275.739 2.258 0 1 CEAF CC[C@@]1(c2ccccc2C(=O)O)c2nn(C)cc2CCN1C 963953783 DGAZAVZUDOYHOW-QGZVFWFLSA-N 299.374 2.260 0 1 CEAF CN1CC[C@H](C(=O)c2cncc(-c3ccccc3)c2)C1=O 205750657 DWHLCHWYUJANHW-OAHLLOKOSA-N 280.327 2.410 0 1 CEAF CNc1cc(=O)c2cc(-c3cnco3)c(OC)cc2[nH]1 13487581 OQSKTDDTRVNJSV-UHFFFAOYSA-N 271.276 2.233 0 1 CEAF CCc1cn2c(NCC(C)=O)nc(-c3ccccc3)nc2n1 13492007 TXGOBCSSUGPHCT-UHFFFAOYSA-N 295.346 2.355 0 1 CEAF CCS(=O)(=O)Nc1cccc(Sc2c[nH]cn2)c1 13580286 HZGSCIGEIICANA-UHFFFAOYSA-N 283.378 2.323 0 1 CEAF Cc1ccc2c(c1)[C@H]1c3ccccc3[C@@H]2[C@@H]2C(=O)NC(=O)[C@@H]21 169369775 PRCBEQALNLIXSO-VVLHAWIVSA-N 289.334 2.475 0 1 CEAF CC(=O)N1[C@H](Nc2ccccn2)CCN1c1ccccc1 1636379 BBKDCLRCANBYSO-INIZCTEOSA-N 282.347 2.493 0 1 CEAF CCCCCCC1=NOC[C@]1(C)C(=O)N[C@H](C)CN(C)C 4213270 RFHNNONCWJRCBW-CJNGLKHVSA-N 297.443 2.416 0 1 CEAF O=C1NN=C2C1=NC1(CCCCC1)Cc1ccccc12 4828141 MXTRJXWLQJSAQM-UHFFFAOYSA-N 267.332 2.221 0 1 CEAF CC1=CCc2cccc3[nH]cc(c23)C[C@H](C(=O)O)NC1 2356375705 JAZBQHGEZYJNSW-CQSZACIVSA-N 270.332 2.256 0 1 CEAF Cc1cc(=O)n(C(=O)c2c(F)c(F)c(F)c(F)c2F)o1 103291188 RGQRDKVHLNKYJG-UHFFFAOYSA-N 293.147 2.134 0 1 CEAF Nc1nc(-c2cccnc2)cc2nc(-c3ccco3)nn12 28108245 ZBJBBCUUKWBBGA-UHFFFAOYSA-N 278.275 2.029 0 1 CEAF CC1(C)C[C@@H]1C(=O)N/C(=C\CC(F)(F)F)C(=O)O 26027041 FRVQEIQNZNJIGQ-NPQKIFFKSA-N 265.231 2.070 0 1 CEAF CC(C)=CCc1ccc(O)c(C=O)c1C=C[C@H](O)[C@@H](C)O 2356415550 OHBXSRVIYYVINH-WBMJQRKESA-N 290.359 2.468 0 1 CEAF CC(=O)N1CCS[C@@H]1c1ccccc1OCCN(C)C 28009627 CQTHXNPUMGNHSD-OAHLLOKOSA-N 294.420 2.221 0 1 CEAF Cc1c(O)cc([C@H](C)[C@H](O)c2ccccc2)oc1=O 2356872712 ZAUWQODTNKADQK-HZMBPMFUSA-N 260.289 2.491 0 1 CEAF CC1(C)O[C@](C)([C@@H]2C=C[C@](C)(O)CC2)CC[C@@H]1O 210552414 FUFCOMVTKVHPIF-DHMWGJHJSA-N 254.370 2.412 0 1 CEAF CCOC(=O)[C@@H]1CCC(c2ccc(OC)c(OC)c2)=NO1 40897516 KXIIFXWRNPRMJU-ZDUSSCGKSA-N 293.319 2.150 0 1 CEAF O=C(O[C@@H]1C[C@@H]2CC[C@@H]1C2)[C@H]1[C@@H]2C=C[C@@H](C2)[C@H]1C(=O)O 195289565 AJWCRWFMCWDAOU-YVQWBZBQSA-N 276.332 2.241 0 1 CEAF COC(=O)CN1C(=O)c2ccccc2N[C@@H]1c1ccco1 473128516 CAPSUKJNXLQYLL-AWEZNQCLSA-N 286.287 2.019 0 1 CEAF Cc1cc(-c2cccc3c2CC(=O)[C@@H](N)CC3)ccn1 473083069 MIRUAQXSFPXHPA-INIZCTEOSA-N 266.344 2.442 0 1 CEAF COc1cc2c3c(c1)O[C@](C)(c1ccnc(C)n1)[C@@H](C2)C3=O 587435829 JEJTVWFAKYCYIE-SJCJKPOMSA-N 296.326 2.456 0 1 CEAF N=c1[nH]cc2nc([C@@H]3C[C@@H]3c3cccc(F)c3F)nc-2[nH]1 587152943 SYVLLPZETWFMPO-HTQZYQBOSA-N 287.273 2.266 0 1 CEAF COc1nccc2[nH]c(-c3ccc(CO)cc3)nc12 586895276 CXCZLJIWESLQTL-UHFFFAOYSA-N 255.277 2.126 0 1 CEAF COCC(=O)Cc1nc2c(Cl)cnc(Cl)c2[nH]1 587562660 BOMPPDSJGYMDIE-UHFFFAOYSA-N 274.107 2.023 0 1 CEAF COc1cncc2nc(-c3cnc([C@H](C)O)s3)[nH]c12 587021754 KSUVPGHLERWJFC-LURJTMIESA-N 276.321 2.143 0 1 CEAF COc1cncc(N)c1-c1nc2cc(F)c(F)cc2[nH]1 587252923 TYABHTMJKYHASF-UHFFFAOYSA-N 276.246 2.494 0 1 CEAF N=c1ncc(-c2cccc(-c3nc4cccnc4[nH]3)c2)c[nH]1 587253790 FKQJSEAPUFASBR-UHFFFAOYSA-N 288.314 2.494 0 1 CEAF Cc1sc2c(c1C)CCN[C@]21CC(=O)C[C@@H](C(=O)O)C1 963014946 WEOLMNDPKHLHDW-MEBBXXQBSA-N 293.388 2.160 0 1 CEAF CN(C)CCCN1C(=O)CS[C@H]1c1cccc(F)c1 13650866 KTGFDMVQZJCWQK-AWEZNQCLSA-N 282.384 2.351 0 1 CEAF COc1cc2c(c(CO)c1C(=O)O)C=CC(C)(C)O2 14455213 KBKDYAJAFMCVKA-UHFFFAOYSA-N 264.277 2.070 0 1 CEAF biogenic,in-vitro COC(=O)[C@H]1[C@@H](c2ccc(O)cc2)C[C@@H]2CC[C@@H]1N2C 169714197 DBKSJEOGUWQRMX-ATGSNQNLSA-N 275.348 2.132 0 1 CEAF CCC1=C[C@H]2C(C(F)(F)F)=CC(=O)N[C@@H]2C=C1NC 101490231 ZHPQXSGQGIJZCT-GZMMTYOYSA-N 272.270 2.043 0 1 CEAF Brc1cncc([C@@H]2C[C@@H]3CC[C@@H]2N3)c1 100056378 NTQZVJCHQHEOTG-DCAQKATOSA-N 253.143 2.452 0 1 CEAF O=C(O)CCCC[C@@H]1C[C@H]2[C@@H](CO1)[C@H]1CC[C@H]2O1 102185285 OXRGSSRIZBRFRD-NZEXEKPDSA-N 254.326 2.214 0 1 CEAF NNc1nc(C(=O)c2cccs2)c2sccc2n1 29049936 NCWKPHUIOGEAFJ-UHFFFAOYSA-N 276.346 2.269 0 1 CEAF Nc1ccc2c(C(=O)O)n(-c3ccccc3)nc2c1 63539279 XFUXPAURFGNBSI-UHFFFAOYSA-N 253.261 2.306 0 1 CEAF O=C1N[C@H](c2ccccc2)[C@H](O)N1Cc1ccccc1 27656400 KETHMGDSQVVUNE-CABCVRRESA-N 268.316 2.272 0 1 CEAF CCc1ccccc1NC(=O)[C@@H]1[C@H](C(=O)O)[C@@H]2CC[C@H]1O2 64235760 HGQCEPSROLGLNZ-ZOBORPQBSA-N 289.331 2.066 0 1 CEAF O[C@]1(Cc2ccsc2)c2ccccc2C2=NCCN21 72123092 KBZROJPJBCLGJU-OAHLLOKOSA-N 270.357 2.212 0 1 CEAF Cc1c(O)oc(-c2ccc(Br)cc2)nc1=O 138224583 IZKKLSPLMQVBIZ-UHFFFAOYSA-N 282.093 2.478 0 1 CEAF Cc1cc(=O)n(C)c2cc(N3CCCCC3=O)ccc12 230499229 TVJZEYRKRPKMHK-UHFFFAOYSA-N 270.332 2.364 0 1 CEAF in-vitro Nc1cnc(-c2nc3c(ccc4ncccc43)[nH]2)nc1 587252852 PYGHVYPITYKQIQ-UHFFFAOYSA-N 262.276 2.150 0 1 CEAF C[C@H]1C(=O)CC[C@H]1Cc1nc2ccc(C(=N)N)cc2[nH]1 587963730 RMDDEVKMJJMZCG-BDAKNGLRSA-N 270.336 2.005 0 1 CEAF NC(=O)c1ccc2nc([C@H]3C[C@H](O)c4ccccc43)[nH]c2c1 586904240 SBMPPQCDEZSMRB-WFASDCNBSA-N 293.326 2.231 0 1 CEAF COc1cc2c3c(c1)O[C@@]1(CC[C@H](C)C1=O)[C@@H](C2)C3=O 587447211 NSYFNLWUTXBJKF-DCVWNHFUSA-N 272.300 2.180 0 1 CEAF COc1c(F)cc(-c2nc3c(N)ccnc3[nH]2)cc1F 587134301 LTYHOIRIBQAHKE-UHFFFAOYSA-N 276.246 2.494 0 1 CEAF Oc1nc(O)c2cc(CCOc3ccccc3)cnc2n1 587559898 OSBJVMYULLTYFR-UHFFFAOYSA-N 283.287 2.058 0 1 CEAF COc1ccc([C@H](O)[C@H](C)c2nc3cncnc3[nH]2)cc1 587935689 IKABIRYLWOLZPL-TVQRCGJNSA-N 284.319 2.199 0 1 CEAF CCC(=O)[C@H](C)SC(=S)NCCCC[S@@](C)=O 1857652797 HWPLHKVUHNSEMX-HUTHGQBESA-N 295.495 2.120 0 1 CEAF COc1ccc(-c2cc(=O)cc(N3CCOCC3)o2)cc1 13538735 QJIHTEXMXZZXDS-UHFFFAOYSA-N 287.315 2.152 0 1 CEAF in-vivo Cc1nc2sc(C(N)=O)c(N)c2c(C)c1Cl 13686797 JNDUCYSREGXRCW-UHFFFAOYSA-N 255.730 2.248 0 1 CEAF CCCN1C(=O)N2CCCN=C2c2ncn(CCC)c21 13765623 UOMMYEMWPBVPEJ-UHFFFAOYSA-N 275.356 2.095 0 1 CEAF Oc1ccc(C[C@@H](O)[C@@H](O)Cc2c[nH]c3ccccc23)cc1 15121546 WSPKULGBZAOXCJ-MSOLQXFVSA-N 297.354 2.381 0 1 CEAF in-vitro COc1cc2c3c(c1)C(c1ccccc1)=NCC(=O)N3CC2 26975777 NFRVFFWQNXIPGK-UHFFFAOYSA-N 292.338 2.435 0 1 CEAF O=C(O)CNC(=O)c1cc(-c2ccc(Cl)cc2)ccn1 40762236 DICXMDAMUAXNLQ-UHFFFAOYSA-N 290.706 2.216 0 1 CEAF CC[C@H](C)[C@@H](CO)NC(=O)c1c(C(C)(C)C)noc1C 775744 WIPDBSPEBRZITA-GXSJLCMTSA-N 282.384 2.417 0 1 CEAF CCNC[C@@H]1C[C@H]([C@H](C)c2ccc(C=O)cc2)[N@@]2C[C@@H]12 2356358859 YQKFLZKZXDGNJM-GEFMQMDVSA-N 272.392 2.285 0 1 CEAF O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1ccc(Cl)cc1 3990027 YAQNYNSHRCTPEH-ZWNOBZJWSA-N 264.756 2.164 0 1 CEAF CCN1c2ncccc2C(=O)N(C)c2ccc(N(C)C)nc21 6385163 IQNYCOUCSXHAEB-UHFFFAOYSA-N 297.362 2.291 0 1 CEAF CC(C)C[C@H]1CNCCN1c1ccc2[nH]ncc2c1 53243113 CJIGYBHHAXYYSY-AWEZNQCLSA-N 258.369 2.387 0 1 CEAF Cc1n[nH]c(N)c1-c1nc2cc(CO)ccc2s1 114399902 XTFSZJMZNLOHCZ-UHFFFAOYSA-N 260.322 2.069 0 1 CEAF C[C@H](Cc1ccccc1)NC[C@@H](O)c1cc(O)cc(O)c1 28652174 GGCAKMLDJKMBIK-SJKOYZFVSA-N 287.359 2.352 0 1 CEAF CO[C@@H]1CC(=O)[C@@H]2[C@H]3[C@H]4CCC[C@@]3(C)[C@@](C)(C4)[C@@]12O 2356815511 CSLCUMZCFCAQFE-WEXZEQGHSA-N 264.365 2.168 0 1 CEAF O=c1oc2cc(F)ccc2n1Cc1cccc(O)c1 64514037 ZVWPQDGSPOVCCM-UHFFFAOYSA-N 259.236 2.488 0 1 CEAF O=c1ccc(-c2ccc(OCCCN3CCCC3)cc2)n[nH]1 72112291 ZOYICIUZAKWQLX-UHFFFAOYSA-N 299.374 2.302 0 1 CEAF COc1ccc2cc(C(=O)C[S@@](C)=O)oc2c1 198409430 GWVDKSAPIRVHDK-QGZVFWFLSA-N 252.291 2.003 0 1 CEAF CCCCCCNC(=O)CCCc1c[nH]c(N)n1 43073698 TYWDIOXHCFRLMW-UHFFFAOYSA-N 252.362 2.011 0 1 CEAF O=c1[nH]cnc2c1[C@H]1CCCN1C(=S)N2c1ccccc1 96935392 RSSARZNFICKGAI-LLVKDONJSA-N 298.371 2.343 0 1 CEAF CO[C@@H](c1ccc(O)cc1)[C@H](O)c1cc(O)cc(O)c1 238788702 PJPYEMMSRQJUKX-CABCVRRESA-N 276.288 2.225 0 1 CEAF CC1=C2/C(=C/C(C)=C\CCC3=C[C@H]2OC3=O)OC1=O 238786111 ALHPETDJKFISPE-AORSTQNNSA-N 258.273 2.336 0 1 CEAF COc1ccnc(Nc2ccc([C@H]3CNCCO3)cc2)c1 149955568 FPJKBPSCJPCMAB-OAHLLOKOSA-N 285.347 2.495 0 1 CEAF C[C@H](O)Cc1nc2cc(Br)cc(F)c2[nH]1 586893064 TUXGZKFQWLXLFT-YFKPBYRVSA-N 273.105 2.388 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c[nH]c(=N)s1)O2 587411220 BXDIBIPQNPWWGX-SNVBAGLBSA-N 275.333 2.153 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@@H](C)n1cncn1)O2 587392310 SLTBPTCSBHHXPI-BMIGLBTASA-N 286.335 2.154 0 1 CEAF COC(=O)[C@H]1C(=O)Cc2nc3cccc4c3c(c2[C@H]1C)CC4 587214924 XJFOHUQPOLFMOQ-JDNHERCYSA-N 295.338 2.351 0 1 CEAF COc1cc2nc(CCC(=O)c3ccc(N)cc3)[nH]c2cn1 587251604 JSMABQRICOWXHE-UHFFFAOYSA-N 296.330 2.364 0 1 CEAF CN1C(=O)C[C@H]2CN[C@](C)(c3ccccn3)c3cccc1c32 963024748 LPLCXMJMLUSEAY-SGTLLEGYSA-N 293.370 2.398 0 1 CEAF CS(=O)(=O)N1N=C2CCC[C@@H]2[C@H]1c1ccc(F)cc1 1857556700 IJVKWXOWRXXUFD-WCQYABFASA-N 282.340 2.298 0 1 CEAF Cn1cc(C2=C(c3cc[nH]c3)C(=O)NC2=O)c2ccccc21 13447719 MFGMCPNDXYDUME-UHFFFAOYSA-N 291.310 2.074 0 1 CEAF CCCCNC(=O)N(O)C[C@H]1COc2ccccc2O1 13740102 BTQDLAQHYRQCKC-NSHDSACASA-N 280.324 2.027 0 1 CEAF COc1ccc2c(c1)CC[C@@H](Cc1cnc[nH]1)C2=O 14946261 MISMUSMHMVYPKD-NSHDSACASA-N 256.305 2.406 0 1 CEAF Cn1cc([C@]2(O)C(=O)Nc3ccccc32)c2ccccc21 169305059 ZGBUIRYLQQSUIA-KRWDZBQOSA-N 278.311 2.366 0 3 CEAF C[C@H]1CC[C@@H]2CC(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]32O4 169372036 LNPWBYLLMLESHW-QHNDTCHMSA-N 252.310 2.217 0 1 CEAF N=c1[nH]c2ccc(C(=O)NCc3ccccc3N)cc2s1 1857560790 ZBSMRRNLVFVMSL-UHFFFAOYSA-N 298.371 2.221 0 1 CEAF COC1(OC)C[C@H]2CN(C)C[C@@]21c1ccc(C)cc1 27713760 YJOWIGYADMADGH-LSDHHAIUSA-N 261.365 2.187 0 1 CEAF COc1ccc(-n2sc3ncccc3c2=O)cc1 1654020 AZVIMHSUSDTTCB-UHFFFAOYSA-N 258.302 2.456 0 1 CEAF CC(C)=CCc1ccc(O)c(C=O)c1CC[C@@H](O)[C@H](C)O 2356322813 BQDXBSDLPLUMFS-BLLLJJGKSA-N 292.375 2.388 0 1 CEAF C[C@]12CCCCN1C[C@@H](c1cccc(O)n1)C[C@@H]2CO 2356391716 AWGSAGNWUZDEOT-WOSRLPQWSA-N 276.380 2.128 0 1 CEAF CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(C)c1 116812768 QICLPXGAKJXOIN-ZFWWWQNUSA-N 296.798 2.062 0 1 CEAF O=C(O)C(=O)Nc1ccc(CCc2ccccc2)cc1 1911570956 ZFWJZSVWDAXDPZ-UHFFFAOYSA-N 269.300 2.495 0 1 CEAF NCCNc1nc(-c2ccncc2)cc2cnccc12 58575197 OBRQLJITIRIMLQ-UHFFFAOYSA-N 265.320 2.062 0 1 CEAF COC(=O)CCc1cncn1Cc1ccc(F)cc1 45371932 KCKQURXFSZDYFU-UHFFFAOYSA-N 262.284 2.176 0 1 CEAF C=CS(=O)(=O)NCCc1cc(C2CCCCC2)no1 618018253 WSTBXNNBQJZSBI-UHFFFAOYSA-N 284.381 2.328 0 1 CEAF O=c1nc2n(c3ccccc13)CC/C2=C\N1CCCC1 653859584 NNUPXPOFEIATAT-VAWYXSNFSA-N 267.332 2.237 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(C(=O)O)[nH]1)O2 587397545 WPNHGFRRSYNIBZ-ZDUSSCGKSA-N 286.287 2.310 0 1 CEAF CCC(=O)N1C[C@H](Nc2ncnc3[nH]ccc23)CC[C@@H]1C 584905457 VCTGEVNTYUYDAZ-WDEREUQCSA-N 287.367 2.159 0 1 CEAF in-vitro Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C[C@H](C)N(C)C1)O2 587396264 RFNVEAKJJSXDKH-ZUZCIYMTSA-N 260.337 2.005 0 1 CEAF CCOC(=O)c1ccc2nc([C@H]3CC[C@@H](N)C3)[nH]c2c1 587247021 LJYSNSFCVVALFN-GXSJLCMTSA-N 273.336 2.334 0 1 CEAF Cc1ccc(C(C)C)c(OC(=O)[C@@H]2CCC(=O)N2)c1 1857769042 ZEMBRIGAAWVYRR-LBPRGKRZSA-N 261.321 2.302 0 1 CEAF Cc1cc(-c2ccccc2OCC2=NCCN2)sn1 13437863 MAIIYZVIEWXUSC-UHFFFAOYSA-N 273.361 2.499 0 1 CEAF COc1ccc2oc([C@@H](C)N(O)C(N)=O)cc2c1 13762776 RHVLJIBGJYGCLW-SSDOTTSWSA-N 250.254 2.272 0 1 CEAF Cc1onc2c(=O)n([C@@H](C)C(=O)O)nc(-c3ccccc3)c12 13797635 PYYSUEWHVPPZSU-QMMMGPOBSA-N 299.286 2.006 0 1 CEAF CC(=O)N[C@H]1CCN2CCc3c([nH]c4ccccc34)[C@@H]2C1 169321583 SGIXMQUVYFVIAF-LRDDRELGSA-N 283.375 2.366 0 1 CEAF C[C@H](CC(C)(C)C)OC[n+]1ccn(C)c1CN=O 169712997 OVRGENHTQFGULI-LLVKDONJSA-N 254.354 2.378 0 1 CEAF COc1c(O)cc2c3c1-c1cccc(O)c1C[C@@H]3NC2=O 2356374773 FXYNQRNHZLRWKJ-JTQLQIEISA-N 283.283 2.114 0 1 CEAF Cc1nnc2sc(NC(=O)C3CCCCC3)nn12 6818200 GDYBMVNBXGXUCT-UHFFFAOYSA-N 265.342 2.013 0 1 CEAF O=C(OCCCCOc1ccccc1)c1cccc(=O)[nH]1 28968979 RZPBUIMYXLDFQU-UHFFFAOYSA-N 287.315 2.391 0 1 CEAF Cc1ccc(C(C)C)c2c1[C@H](O)C[C@](C)(O)[C@H]2O 2356506427 CFKUXGMWJIWBHI-UGFHNGPFSA-N 250.338 2.340 0 1 CEAF COC(=O)C=CC=C[C@@H](O)CC=CCCC[C@H](C)O 2356562265 SJYBMSQTXHDPLR-KBPBESRZSA-N 268.353 2.130 0 1 CEAF CCCC[C@H](C)C=C1CN2CCC[C@@H]2[C@](C)(O)[C@@H]1O 2356578955 LWXKAVPXEDNHLL-XZDPQHSOSA-N 267.413 2.329 0 1 CEAF CC(C)(C)C=C[C@@H](CCC[C@](C)(O)C(=O)O)C(=O)O 2356802605 SLWUZRXAJVXUMS-YGRLFVJLSA-N 272.341 2.295 0 1 CEAF CC(=O)[C@@H]1C[C@@H](C(=O)O)[C@@]1(C)CCC=C(C)C(=O)O 2356860335 UDZRBDXBUYNBCW-MJVIPROJSA-N 268.309 2.114 0 1 CEAF CN(C)[C@@H](c1ccc(F)cc1)c1nc2cnncc2[nH]1 587163612 NBJGVUFYBVTNCL-ZDUSSCGKSA-N 271.299 2.143 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C(=O)O)(c1ccco1)O2 587413169 QKBSAVAMNBHGLI-HNNXBMFYSA-N 287.271 2.116 0 1 CEAF COc1ccc2nc([C@@H](N)c3ccsc3)[nH]c2n1 587028381 XJOVNJMLCNBESS-JTQLQIEISA-N 260.322 2.076 0 1 CEAF N=c1cc2nc(-c3cc4cc(N)ccc4o3)[nH]c2c[nH]1 587252702 KAFVVPFIMVBUDA-UHFFFAOYSA-N 265.276 2.366 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccncc1N)O2 587388899 HSOYYLBSBCKNPJ-INIZCTEOSA-N 283.331 2.435 0 1 CEAF OCc1ccc(F)c(-c2nc3ccc(CO)cc3[nH]2)c1 587141214 ZSBUFJFURZQART-UHFFFAOYSA-N 272.279 2.354 0 1 CEAF COc1ccc2c(c1F)Cc1cc3c(O)nc(O)nc3nc1-2 587369831 PSFNSYHBNZMWPA-UHFFFAOYSA-N 299.261 2.155 0 1 CEAF O=Cc1ccc(-c2nc(=O)c3ccccc3[nH]2)cc1 1857628384 ACOHYDUAXINXQI-UHFFFAOYSA-N 250.257 2.403 0 1 CEAF COC(=O)C(C)(C)O[C@](C)(C(=O)OC)c1ccccc1 169343445 OIODTDBTKGZGRL-HNNXBMFYSA-N 280.320 2.043 0 1 CEAF CN(C)C(=O)NCCCCCN1CCc2ccccc2C1 1857541004 MBIIUPKUQMDDRY-UHFFFAOYSA-N 289.423 2.486 0 1 CEAF Cc1cc(=N)[nH]c2cc(-c3cncc(CN)c3)ccc12 1857542327 HOBAPTQHAPAEBE-UHFFFAOYSA-N 264.332 2.476 0 1 CEAF Oc1nc2cccc3c2n1[C@@H](c1ccccc1)CNC3 6582211 YUQKWVGOCIZTSO-CQSZACIVSA-N 265.316 2.435 0 1 CEAF Cc1[nH]c(=O)[nH]c(=O)c1Cc1cccc2ccccc12 234114 MBWRDKWHGMPCON-UHFFFAOYSA-N 266.300 2.116 0 3 CEAF COc1ccc([C@@H]2C(N)=NC[C@@H]2c2ccccn2)cc1 1622325 GZMPVHIUKPIGNS-HIFRSBDPSA-N 267.332 2.328 0 1 CEAF CCN(CC)C1=C[C@@H]2NC(=O)C=C(C(F)(F)F)[C@H]2C=C1 101488043 RFRYFMLSGCYLAU-PWSUYJOCSA-N 286.297 2.385 0 1 CEAF C[C@H](SCC(=O)N[C@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2)C(=O)O 101640082 BPHXMMWGYIRNTF-ROHXPCBUSA-N 285.409 2.134 0 1 CEAF N[C@@H](CC(=O)N1CCSC1)CC1CCCCC1 28372086 SRXAZGIOQAOHGH-GFCCVEGCSA-N 256.415 2.207 0 1 CEAF CC1=C[C@@]2(C[C@@H]1O)[C@H]1OC(=O)[C@H](C)[C@H]1CC[C@H]2C 2356537584 YFEHCRSOHCIZLB-CGNPOWQISA-N 250.338 2.291 0 1 CEAF CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(N)c3)n2n1 113132745 PSHWYQXGQNRHHK-ZDUSSCGKSA-N 297.362 2.161 0 1 CEAF Oc1n[nH]c(C(F)(F)F)c1Cc1ccc2c(c1)OCO2 27704562 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0 1 CEAF CC(C)(C)CN1CCNC[C@H]1Cc1ccc(O)cc1 61711164 HCTSTJCPGHCNRB-CQSZACIVSA-N 262.397 2.255 0 3 CEAF CNC1CN(C(=O)c2cc3cc(Cl)cc(F)c3[nH]2)C1 84703948 ZSKPBGNERYGHMM-UHFFFAOYSA-N 281.718 2.004 0 1 CEAF CN(C)Cc1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1 49111091 HPJWGBHPCIQMHS-UHFFFAOYSA-N 294.358 2.186 0 1 CEAF Cc1cnc(N2CCOCC2)nc1NCCC(C)C 82201863 IXRRDRXNLHNRRP-UHFFFAOYSA-N 264.373 2.080 0 1 CEAF C[C@@]12CCC[C@]3(C)C4=CC(=O)OCC4=C[C@@H](OC1=O)[C@@H]23 40379253 CADKOFRWMORBOD-CUBALJKWSA-N 274.316 2.148 0 1 CEAF CN(C)C(=O)n1ccc(C(=O)Nc2ccccc2Cl)n1 222246491 JTMUGGACTZSHLC-UHFFFAOYSA-N 292.726 2.319 0 1 CEAF Cc1cnc(Cl)c2[nH]c(C[C@H](C)N(C)C)nc12 587192714 ZWMMARARTIRTMM-QMMMGPOBSA-N 252.749 2.412 0 1 CEAF CSCC(C)(C)c1nc2ccc(C(=N)N)cc2[nH]1 586968449 DNQCBZXJZAANJH-UHFFFAOYSA-N 262.382 2.488 0 1 CEAF Nc1cc(-c2nc3cnc(Cl)[nH]c-3n2)ccc1F 587139375 IBFWCBVIMYQGHI-UHFFFAOYSA-N 263.663 2.346 0 1 CEAF COC(C[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1)OC 587402485 YIIKQWVATFXRIQ-HNNXBMFYSA-N 279.336 2.310 0 1 CEAF C=Cn1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1 587431706 LUWOYLLWFOAUID-WBMJQRKESA-N 282.299 2.481 0 1 CEAF Cc1cc(C)c(-c2ccc3c(O)nc(O)nc3n2)o1 587560974 LLCBUHBIFZXUJL-UHFFFAOYSA-N 257.249 2.313 0 1 CEAF O=C(O)c1cc2n(n1)CCc1c-2nc2cccc3c2c1CC3 587212371 OEVYUMRWXOHYJM-UHFFFAOYSA-N 291.310 2.451 0 1 CEAF N[C@H]1CC[C@@H]1c1nc2cc(Cl)nc(Cl)c2[nH]1 587246365 HFQCTWWDEAITIU-WHFBIAKZSA-N 257.124 2.469 0 1 CEAF COCC(C)(C)[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587441502 KURIKANRJNEMGT-IAQYHMDHSA-N 276.332 2.484 0 1 CEAF CCOC(=O)[C@H](F)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587383702 VBVJZEYRBSUVPN-ZFWWWQNUSA-N 295.310 2.202 0 1 CEAF CC1=C[C@H]2O[C@@]3(CO)CC(=O)C[C@@]3(C)[C@@]2(C)CC1 13371345 JJBMWLFFOIHRLZ-CBBWQLFWSA-N 250.338 2.232 0 1 CEAF endogenous,in-man COc1ccc(C[S@@](=O)c2nc3cscc3[nH]2)nc1 13448589 YUVMVYZMCQUXIP-IBGZPJMESA-N 293.373 2.336 0 1 CEAF Cc1cc2c(c(CO)c1CCO[N+](=O)[O-])CC(C)(C)C2 14516150 QSUQUBXHKRJDDZ-UHFFFAOYSA-N 279.336 2.363 0 1 CEAF CC(C)Oc1c(C(N)=O)sc2ccc(O)cc12 16522 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COC(=O)Nc1ccc(-c2nc3cccnc3[nH]2)cn1 587245823 ZBUSWKHOLZRDKO-UHFFFAOYSA-N 269.264 2.198 0 1 CEAF N[C@H](COCc1ccccc1)[C@@H]1CC(Br)=NO1 1857619247 XCEDXGYNIKIKPO-MNOVXSKESA-N 299.168 2.028 0 1 CEAF OC12C[C@H]3C[C@@H](C1)CC(NCc1nnc(C4CC4)o1)(C3)C2 1772583807 LRPQAVGCLOCPEJ-IUOZQUQDSA-N 289.379 2.120 0 1 CEAF N#CN1CC[C@@H](NC(=O)c2nc(-c3ccccc3)cs2)C1 1857564306 IKWTYCKYUFAZEW-GFCCVEGCSA-N 298.371 2.095 0 1 CEAF CN1CN[C@H]2CC[C@@]3(C)C[C@]2(Cc2ccc(O)cc23)C1 100768693 AFTHUEYDCBUGFM-YESZJQIVSA-N 272.392 2.237 0 1 CEAF C[C@@H]1CC[C@H]2[C@@H](C)[C@H](O)O[C@H]3O[C@]4(C)CC[C@H]1[C@]32O4 100042781 JQGOBHOUYKYFPD-WHNZPNJCSA-N 268.353 2.255 0 1 CEAF biogenic,in-vitro CNc1ccc(-c2cccc(C(=O)N3CCOCC3)c2)cn1 61896497 RUYDIKPKFPIRMH-UHFFFAOYSA-N 297.358 2.263 0 3 CEAF OCCN(CCO)C[C@@H](c1ccccc1)c1cccs1 26012757 PVZDNKCYIUBUGI-HNNXBMFYSA-N 291.416 2.167 0 1 CEAF CCOC(=O)c1c2[nH]c3ccccc3c2c(OC)c[n+]1C 29410587 PBAMKUWXFCLEPW-UHFFFAOYSA-O 285.323 2.331 0 1 CEAF C[C@H](CCNC(=O)c1ccc(Cl)nc1)n1ccnc1 25989678 YRSPLLLDGFHGKM-SNVBAGLBSA-N 278.743 2.313 0 1 CEAF Cc1cc(Nc2cccc(Cl)c2)n2nc(CO)nc2n1 73312190 VPJRMFKYAHNGBW-UHFFFAOYSA-N 289.726 2.322 0 1 CEAF c1coc(C2=NO[C@@H](c3ccc4c(c3)OCO4)O2)c1 72118141 DCYHWBJODXGYHU-ZDUSSCGKSA-N 259.217 2.416 0 1 CEAF CC(=O)NCCNc1nccc2[nH]c3ccccc3c12 40425284 KCKQNIXWPLAQKH-UHFFFAOYSA-N 268.320 2.264 0 1 CEAF C/C(=C/C=C\C=C\Cc1cnco1)[C@H](O)C(C)(C)C(N)=O 85599288 MRTUFVRJHFZVOT-FINZEZQYSA-N 290.363 2.148 0 1 CEAF CC(C)(C)N(CCO)CCC(=O)c1cccs1 45393548 ANEPMDHTUYHHHH-UHFFFAOYSA-N 255.383 2.414 0 1 CEAF CCc1cc2cc(NC(=O)c3nccnc3N)ccc2[nH]1 618009485 DRZQKQODOZQWCP-UHFFFAOYSA-N 281.319 2.355 0 1 CEAF COC(=O)CN1C(=O)c2ccccc2N[C@H]1c1ccco1 473128520 CAPSUKJNXLQYLL-CQSZACIVSA-N 286.287 2.019 0 1 CEAF COc1cc2c3c(c1)O[C@](C)(C(F)F)[C@@H](C2)C3=O 587421821 MBJVLMXIAFQJQD-SDBXPKJASA-N 254.232 2.466 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cccnn1)O2 587396209 XWZTYRZAJOWIHR-HNNXBMFYSA-N 269.304 2.248 0 1 CEAF NCc1cccc(-c2nc3cc4c(cc3[nH]2)OCO4)c1 587246398 HWNMJMJISLMHGJ-UHFFFAOYSA-N 267.288 2.417 0 1 CEAF Cc1cnc2[nH]c(-c3cnc([C@H](C)O)s3)nc2c1 587022190 OSTDKGVWUXHHAY-ZETCQYMHSA-N 260.322 2.443 0 1 CEAF COC(=O)c1cccc2nc([C@H](N)c3ccsc3)[nH]c12 587024482 BGDVZTYTSIXNIO-LLVKDONJSA-N 287.344 2.459 0 1 CEAF COc1cc2c3c(c1)OC1(C[C@H]4C=C[C@@H](C1)O4)[C@@H](C2)C3=O 587454662 VPCBMKFVMIPXIF-UAZHICGTSA-N 284.311 2.299 0 1 CEAF CC[C@H](C)[C@@]1(C(=O)O)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587447306 POMNHWSERGLEAU-VCAYMJSRSA-N 290.315 2.312 0 1 CEAF CNC(=O)[C@@H]1C[C@@H]1c1nc2ccc(Br)cc2[nH]1 587235813 QEAVDXVGVINAIQ-JGVFFNPUSA-N 294.152 2.175 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(Cn1cccn1)[C@@H](C2)C3=O 587429749 APIHNTGYCKUNGK-LRDDRELGSA-N 284.315 2.098 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(=N)[nH]c1)O2 587388498 CAGQMBUIUAWXSE-CYBMUJFWSA-N 269.304 2.091 0 1 CEAF N=c1nc2sc3c(c2c(-n2ccnc2)[nH]1)CCCC3 1857601164 YLIZAVXCXWGBNC-UHFFFAOYSA-N 271.349 2.168 0 1 CEAF CCCCCC[C@H]([C@H](C)O)n1cnc(C(N)=S)c1 13821042 CKLBUNSJJOUKIA-CMPLNLGQSA-N 269.414 2.410 0 1 CEAF COc1c(C)cc2c(OC)cc(O)c(C=O)c2c1O 14761247 GMVPDJNQIBINLE-UHFFFAOYSA-N 262.261 2.389 0 1 CEAF N[C@@H](Cc1cccc2ccccc12)C(=O)N1CCSC1 14947649 FGWHNYBNIVMZSE-HNNXBMFYSA-N 286.400 2.243 0 1 CEAF COc1ccccc1C[C@]1(C)SC(=O)[C@@H](C)C1=O 169719264 KRLPCVKPHNHATA-XPTSAGLGSA-N 264.346 2.475 0 1 CEAF Cn1c(-c2ccccc2)nc2c(N[C@@H]3CCOC3)ncnc21 38207382 YXOSDWDETWYJOQ-GFCCVEGCSA-N 295.346 2.231 0 1 CEAF CC(C)[C@@H]1CC[C@](C)(O)[C@]2(O)CC[C@](C)(O)C[C@@H]12 2356417126 RJFZKASCQJPZRY-YTFOTSKYSA-N 256.386 2.086 0 1 CEAF Clc1c[nH]c2ncnc(N3CCC4(CCNCC4)C3)c12 53297574 UFQMVEIAGMGCOD-UHFFFAOYSA-N 291.786 2.191 0 1 CEAF C/C=C\Oc1cncc(N2CC[C@@H]3CC[C@@H](C2)N3)c1 100063030 RPESPQCCKDXLQA-JETCTZHCSA-N 259.353 2.325 0 1 CEAF c1cc2[nH]ncc2cc1-c1cn(CC2CCOCC2)nn1 63298300 ISEDKXOMRIKZPK-UHFFFAOYSA-N 283.335 2.248 0 1 CEAF CN1CCN(c2cc(N)nc(NCc3ccccc3)c2)CC1 71341028 QHDHRAFLKNZECJ-UHFFFAOYSA-N 297.406 2.028 0 1 CEAF CNc1nc(N)nc2nc(-c3ccccc3C(=O)O)ccc12 34849607 OODOFCAXMWPRPA-UHFFFAOYSA-N 295.302 2.014 0 1 CEAF CNC(=O)[C@H](Sc1ccc(F)cc1)c1csnn1 40584497 APLLBEWQPIAILS-SNVBAGLBSA-N 283.353 2.257 0 1 CEAF COc1cc2c(c(OC)c1O)-c1cccc(O)c1C2=O 238757049 JFLLKYHNNPFCDZ-UHFFFAOYSA-N 272.256 2.326 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C[C@H](C)N[C@H](C)C1)O2 587399242 HNNRWASUOWHPEW-CULMDFNYSA-N 274.364 2.442 0 1 CEAF CCOc1ccccc1OCc1nc2c(O)ncnc2[nH]1 587780821 JHQDKTYXILRTKY-UHFFFAOYSA-N 286.291 2.036 0 1 CEAF N=c1cc(-c2nc3cc(N)c(N)cc3[nH]2)c2ccccc2[nH]1 587254473 UYZZLACZYMQHNC-UHFFFAOYSA-N 290.330 2.355 0 1 CEAF COc1cc2c3c(c1)O[C@]1(CCCOCC1)[C@@H](C2)C3=O 587450682 FRESFNRCZWTKNL-LRDDRELGSA-N 274.316 2.382 0 1 CEAF Fc1cc(-c2nc3ncc[nH]c-3n2)cc(N2CCCC2)n1 587177405 HXUUDXGDFNWGKF-UHFFFAOYSA-N 284.298 2.106 0 1 CEAF O=C(c1ccncn1)n1nc2cc1Oc1ccc(F)cc1-2 587876001 XQIAAPPBQDYUPK-UHFFFAOYSA-N 282.234 2.273 0 1 CEAF CN[C@@H](c1cccnc1)c1nc2c(C)nc(C)cc2[nH]1 587225256 JXMWLBYDTVHOPN-AWEZNQCLSA-N 267.336 2.279 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CCC(=O)O)O2 587408581 PZUPSGJGVYJYBP-CQSZACIVSA-N 263.293 2.166 0 1 CEAF Brc1ccc(-c2nc3cnncc3[nH]2)o1 587006852 QQGDOKKEWMKWLT-UHFFFAOYSA-N 265.070 2.375 0 1 CEAF c1nc2c3c(ccc2cc1-c1nn[nH]n1)CCCC3 169332898 QLMMFDKYKHBPTI-UHFFFAOYSA-N 251.293 2.294 0 1 CEAF CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@]3(C1)NCCC[C@@H]23 13442449 YYWGABLTRMRUIT-MQIPJXDCSA-N 256.349 2.092 0 1 CEAF biogenic,investigational O=C1C[C@H](Cc2ccccc2)N1C(=O)NCc1ccccn1 13780482 XCXBJBRKZUKBHT-HNNXBMFYSA-N 295.342 2.135 0 1 CEAF COc1cc(O)cc2c1-c1c(O)cc(O)cc1C2=O 14757597 DILPYVBUOBXTTA-UHFFFAOYSA-N 258.229 2.023 0 1 CEAF c1ccc(CCN[C@H]2[C@H]3[C@H]4C[C@H]5[C@H]3C[C@H]3[C@@H]5[C@@H]4[C@H]23)nc1 169300514 DUZKXKAAUHDBQA-IIKMSOMESA-N 266.388 2.360 0 1 CEAF CC(C)N(CCN1C=CN(C)/C1=C\N=O)C(C)C 209139746 SCOUEFVFWLZIMR-JLHYYAGUSA-N 252.362 2.389 0 1 CEAF CC1=C(c2ccc(-n3ccnc3C)cc2)CNC1=O 2734 NIWYTODRUZSAJB-UHFFFAOYSA-N 253.305 2.084 0 1 CEAF CC[C@@H](C)[C@H](CO)NC(=O)c1c(C(C)(C)C)noc1C 775745 WIPDBSPEBRZITA-KOLCDFICSA-N 282.384 2.417 0 1 CEAF C[C@@H](O)c1onc(-c2ccccc2)c1C(=O)N1CCC1 2356320756 IIRHRRYREMFORV-SNVBAGLBSA-N 272.304 2.241 0 1 CEAF COc1cc2c(cc1O)[C@@]13C=C[C@H](OC)C[C@H]1N(CC3)C2 2356422237 KGYVGKGCRKPXPT-VUCTXSBTSA-N 287.359 2.201 0 1 CEAF CCNC(=O)Oc1ccc2c(c1)[C@]1(C)CO[C@H](C1)O2 100380816 RAANAGIDXYTUAW-JSGCOSHPSA-N 263.293 2.191 0 1 CEAF CCCCCn1ncc2c(N)c(C(=O)NC(C)C)cnc21 26576343 XJPPUYAZLVOFRV-UHFFFAOYSA-N 289.383 2.342 0 1 CEAF CC(C)(C)C(=O)Oc1ccc2oc(S(N)(=O)=O)cc2c1 27866120 MQDHZBVANMRFBT-UHFFFAOYSA-N 297.332 2.032 0 1 CEAF O=C1CCC[C@]23C[C@@]24CCCN2CCCC(=CN13)[C@@H]24 2356543090 DVPPDOSWXOFLPJ-OAGGEKHMSA-N 258.365 2.284 0 1 CEAF CC(C=C[C@]1(O)[C@H](C)CC(=O)CC1(C)C)=CC(=O)O 2356700409 LPYBIZVNSMWXPK-ABAIWWIYSA-N 266.337 2.330 0 1 CEAF CC(C=C[C@H]1C(C)(C)CCC[C@]1(O)CO)=CC(=O)O 2356815148 CPCPGWKAUSNIIR-WFASDCNBSA-N 268.353 2.123 0 1 CEAF COC1=CC(=O)O[C@]12Oc1cc(O)cc(C)c1C[C@@H]2C 2356871025 XWMWNVWBHJDLED-VFZGTOFNSA-N 276.288 2.055 0 1 CEAF O=C(NC1CCCC1)Oc1ccc(O)c(C2=NCCO2)c1 95593044 YIBCWGNRETWJKZ-UHFFFAOYSA-N 290.319 2.200 0 1 CEAF C[C@H]1CCC/C=C/[C@@H]2C[C@@H](O)C[C@]2(O)C/C=C\C(=O)O1 96904436 YARPKTMEHCQHGA-MBPFCDPFSA-N 280.364 2.107 0 1 CEAF CC(=O)Nc1nc(C)c(-c2cnc(C(C)(C)O)o2)s1 95562693 QNEHFCFJFTVROB-UHFFFAOYSA-N 281.337 2.292 0 1 CEAF Oc1ncnc2[nH]c(-c3ccc(OC(F)F)cc3)nc12 587129949 AJGLIDUPOOUCIX-UHFFFAOYSA-N 278.218 2.327 0 1 CEAF CCOCCOCc1nc2cc3c(cc2[nH]1)NC(=O)CC3 587779096 UXACFHFHWGSNSI-UHFFFAOYSA-N 289.335 2.001 0 1 CEAF CC1(C)OC(=O)C(c2nc3ccc4c(c3[nH]2)CCCC4)=C1N 587255814 XVOBNRIISWFKTQ-UHFFFAOYSA-N 297.358 2.447 0 1 CEAF COc1cc2c3c(c1)O[C@@]1(CCCCC1=O)[C@@H](C2)C3=O 587447294 PIRMEETTXGSJCI-ZBEGNZNMSA-N 272.300 2.325 0 1 CEAF COC(=O)C[C@H](C(=O)OC)c1cc2c3c(cccc3n1)CC2 587213638 JSJWSUPADCRWKQ-LBPRGKRZSA-N 299.326 2.153 0 1 CEAF CN(C)C(=O)c1cccc(-c2cn(C)c(=O)c3[nH]ccc23)c1 584905333 YHMNROQTPUKNLA-UHFFFAOYSA-N 295.342 2.235 0 1 CEAF in-vitro COCCOC(=O)Cc1cc2c3c(cccc3n1)CC2 587211831 LPLYPKTVHIVVIC-UHFFFAOYSA-N 271.316 2.066 0 1 CEAF C[C@@H]1CC[C@]2(CC1=O)N[C@H](C(=O)O)Cc1cc(F)ccc12 962907119 ZPWXLHLDTZEVCB-SULUZNBOSA-N 291.322 2.009 0 1 CEAF CC(=O)NC1=NN(C(C)=O)[C@](C)(C2CCCCC2)S1 1857773925 ILWIWPMPWGULPA-ZDUSSCGKSA-N 283.397 2.285 0 1 CEAF CC[C@@]1(O)[C@H]2Cc3ccc(OC)cc3[C@@]1(C)CCN2C 169342331 UNRARQLHRXAHMC-BRWVUGGUSA-N 275.392 2.354 0 1 CEAF CCCC(=O)N1CCC[C@@](O)(c2cc3ncccc3[nH]2)C1 1857603987 FJCFUQRUOOONOG-INIZCTEOSA-N 287.363 2.173 0 1 CEAF CNC(=O)NC[C@@H]1CCc2ccc3ccc(OC)nc3c21 1857774735 VJTRREVTRHLLRD-LBPRGKRZSA-N 285.347 2.202 0 1 CEAF CCc1ccc([C@H]2CCN(C)C[C@H]2C(=O)OC)cc1 13806644 PVNKREHVUHDWNO-HUUCEWRRSA-N 261.365 2.457 0 1 CEAF Cc1ccc(C(=O)c2ccccc2)c(N)c1CC(=O)O 28771607 YZAQFBWXNJVQJB-UHFFFAOYSA-N 269.300 2.435 0 1 CEAF Cc1cc(=O)n(Cc2ccccc2)c2c1c(C)nn2C 8605810 SMGQTRJUILRJJH-UHFFFAOYSA-N 267.332 2.400 0 1 CEAF CCC[C@]1(C)C(=O)Nc2ccc(C3=NNC(=O)CC3)cc21 29489505 NAGKCHBVPRBWPG-INIZCTEOSA-N 285.347 2.311 0 1 CEAF CCCNC1=C[C@H]2NC(=O)C=C(C(F)(F)F)[C@H]2C=C1C 101109807 JDJJAMWOVKXUFS-BXKDBHETSA-N 286.297 2.433 0 1 CEAF c1ccc(-c2csc(NC[C@@H]3[C@H]4CNC[C@H]43)n2)nc1 101637709 RAFJUBPAXZPQOX-URLYPYJESA-N 272.377 2.082 0 1 CEAF COc1cc2c(c(O)c1[C@H](C)OC)C(=O)CC[C@H]2O 2356439502 STVPMBZGTZFWKF-IONNQARKSA-N 266.293 2.118 0 1 CEAF OC[C@H](O)[C@@H](C=Cc1ccc(O)cc1)c1ccc(O)cc1 2356507702 DVUXXXYVVWRAIA-IRXDYDNUSA-N 286.327 2.248 0 1 CEAF CC=C1CN2CC[C@]34c5ccccc5N[C@@H]3[C@@H](CO)[C@H]1C[C@@H]24 2356618762 GNFMIIWVXDLWDU-YFYRFGBOSA-N 296.414 2.381 0 1 CEAF Cc1c(O)cc(CCCC[C@@H](C)[C@@H](C)O)oc1=O 2356679232 LJJULVAJFMKOPA-MWLCHTKSSA-N 254.326 2.384 0 1 CEAF C[C@H](CC=CC(C)(C)O)[C@@H]1CC[C@@](C)(O)[C@@H](O)C1 2356711461 ZITIZEOASAIDKB-GUIRCDHDSA-N 256.386 2.252 0 1 CEAF C=Cc1ccc2c(-c3ccnc(NC4CC4)n3)cnn2n1 40976735 RNTPQNNOOQMIBD-UHFFFAOYSA-N 278.319 2.404 0 1 CEAF O=CN(O)CCOc1cccc(Cl)c1Cl 87613191 QMMXVSWFTWAHHR-UHFFFAOYSA-N 250.081 2.220 0 1 CEAF COc1cccc(C2=C(c3ccccc3)C(=O)NC2=O)c1 45348631 UFHKGTHGIHHIKI-UHFFFAOYSA-N 279.295 2.262 0 1 CEAF CC1=C2C(=O)Nc3cccc(Cl)c3[C@@H]2NC(=S)N1C 40423654 FYCSHIWRFVRPIK-LLVKDONJSA-N 293.779 2.427 0 1 CEAF CC1=C2CC(=O)[C@@H](C)CC/C=C(/C)C[C@]2(O)OC1=O 238737262 SCOXWKWLFRIELY-SQADGNPSSA-N 264.321 2.274 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnc(C)n1C)O2 587392235 XTBNHUXZANRSOL-AWEZNQCLSA-N 271.320 2.326 0 1 CEAF COC(=O)c1ccc2nc(-c3ncccc3Cl)[nH]c2n1 587065508 SDSMJDVSLYKBSS-UHFFFAOYSA-N 288.694 2.460 0 1 CEAF Cc1c(NC(N)=O)cccc1-c1nc2cc(N)c(N)cc2[nH]1 587239342 JLMZZHYKXIWWLF-UHFFFAOYSA-N 296.334 2.193 0 1 CEAF CCN1C[C@@H](C)[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)C1 587395159 KQKVDWKCWFZOEA-BDJLRTHQSA-N 274.364 2.253 0 1 CEAF C[C@@H]1CC=CC[C@H]1c1nc2c(O)nc(S)nc2[nH]1 587971153 UYBNYQRIATXDMS-RNFRBKRXSA-N 262.338 2.417 0 1 CEAF Cc1cnc(Cl)c2[nH]c(CC3CC(N)C3)nc12 587255154 FYVGQRWVQXBKLR-UHFFFAOYSA-N 250.733 2.200 0 1 CEAF COc1cc(F)ccc1-c1ccc2c(O)nc(O)nc2n1 587368035 GWVXYVVCXSESDD-UHFFFAOYSA-N 287.250 2.251 0 1 CEAF COc1nccc2nc(CC(=O)OCc3ccccc3)[nH]c12 587782191 HZCSEBSNRZEORA-UHFFFAOYSA-N 297.314 2.252 0 1 CEAF NC(=O)Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587102867 ABCWAHSHISWAFD-UHFFFAOYSA-N 288.306 2.474 0 1 CEAF Fc1cc2[nH]c([C@@H]3CCOC3)nc2cc1-n1cccn1 586913016 ZESFPWRDRBFVTJ-SECBINFHSA-N 272.283 2.392 0 1 CEAF NCc1cc(=O)c2cc(-c3cccnc3)ccc2o1 1857564928 AAWDKDFYSYURML-UHFFFAOYSA-N 252.273 2.314 0 1 CEAF Cn1cnc2c1cc(C(=O)Nc1ccccc1)n2C 1772648016 XKWUTHWJRZPXDV-UHFFFAOYSA-N 254.293 2.164 0 1 CEAF CO[C@@]12C[C@H]3CCC[C@@H](C)[C@@]3(C)[C@H](O)C1=C(C)C(=O)O2 13486283 UTOHVMLCPJSXEB-MJUVMGRFSA-N 280.364 2.410 0 1 CEAF in-man NC(=O)Nc1cccc2c1C(=O)c1c(-c3ccco3)n[nH]c1-2 13492192 YBPLYSSLKULVHC-UHFFFAOYSA-N 294.270 2.372 0 1 CEAF CCn1cnc2c(OCCc3ccccc3)ncnc21 13672160 NFVWHJMSBSPTRS-UHFFFAOYSA-N 268.320 2.468 0 1 CEAF COc1ccc([C@@H]2COc3cc(O)ccc3[C@H]2O)c(O)c1 14758771 YZBBUYKPTHDZHF-XJKSGUPXSA-N 288.299 2.316 0 1 CEAF in-vitro O=C1NC(=O)[C@H]2[C@@H]1c1[nH]c3ccccc3c1[C@H]1CCC[C@H]12 17192322 BGLCHQRMAMFEPY-NYHSCFHFSA-N 280.327 2.421 0 1 CEAF CC(C)CSc1cc(OS(C)(=O)=O)ccn1 103180094 ZIEOPWKIDLEIKT-UHFFFAOYSA-N 261.368 2.168 0 1 CEAF CON1c2ccccc2[C@@H](O)[C@@]12CN=C(SC)S2 103292293 GXHXCHAETADHEX-PWSUYJOCSA-N 282.390 2.264 0 1 CEAF CCN1CC(=O)N(c2ccccc2SC)C1=S 27751529 MZLXHBVYEMRUSC-UHFFFAOYSA-N 266.391 2.362 0 1 CEAF Oc1ccc(C2=c3ccc4n3[C@H]3C(=CC=4)CCC[C@@H]23)cc1 26472334 UHOIOZRAGSKRRK-LPHOPBHVSA-N 275.351 2.468 0 1 CEAF CCOC(=O)[C@@]1(C)CCN1C(=O)c1cc(F)cc(F)c1 61928702 AQJOOPPJVXKMLN-CQSZACIVSA-N 283.274 2.133 0 3 CEAF CN1CCN(CCc2c[nH]c3ccc(F)cc23)CC1 66258842 DYSROFDKMYNIJI-UHFFFAOYSA-N 261.344 2.097 0 1 CEAF COc1nccc2[nH]nc(-c3cnn(CC(F)(F)F)c3)c12 114772875 DHPMJYXBZJTTHK-UHFFFAOYSA-N 297.240 2.392 0 1 CEAF C[C@H]1CO[C@@H](Cc2cccc(C(F)(F)F)c2)C(=O)N1 39001739 SPUSRMYNUNJQKE-KWQFWETISA-N 273.254 2.151 0 1 CEAF COCCOc1ccc(-c2cn3ncccc3n2)cc1 72174349 HDRJJFZRRHWNON-UHFFFAOYSA-N 269.304 2.422 0 1 CEAF CCCN1CCO[C@H]2c3cc4c(cc3CC[C@@H]21)CNC4=O 40937780 FTCVLHZRRJVLPD-HOTGVXAUSA-N 286.375 2.028 0 1 CEAF CC[C@H](C)CNc1nc(N2CCN(CC)CC2)ncc1C 82202011 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Nc1nc(Nc2cccnc2)sc1C(=O)c1ccncc1 71317381 ABAUWCCOIYFVKL-UHFFFAOYSA-N 297.343 2.490 0 1 CEAF CNC(=O)[C@@H](Sc1ccccc1F)c1csnn1 40584309 LQDVWEZKRDBFGE-JTQLQIEISA-N 283.353 2.257 0 1 CEAF COc1cccc([C@H]2C[C@H](CN3CCCC3)C(=O)N2C)c1 96248434 IULRNZWLOAZXHU-GDBMZVCRSA-N 288.391 2.310 0 1 CEAF OCCc1ccc2nc(-c3cc(CO)ccc3F)[nH]c2c1 587140033 FTZRMOHGEDHTCM-UHFFFAOYSA-N 286.306 2.396 0 1 CEAF Nc1ncccc1Cc1nc2cc(F)c(F)cc2[nH]1 587253195 CHXBDHDGBVMBEH-UHFFFAOYSA-N 260.247 2.409 0 1 CEAF c1ccc(C[C@@H]2N[C@H](c3nc4ncc[nH]c-4n3)CS2)cc1 587041704 OVKYBBULLJLPCP-NWDGAFQWSA-N 297.387 2.251 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cn[nH]c1)O2 587396646 NBLASHXHFUZDLT-AWEZNQCLSA-N 257.293 2.181 0 1 CEAF O=C1O/C(=C\c2nc3cnncc3[nH]2)c2ccccc21 586907792 XGHQCEGDEOTQDT-XGICHPGQSA-N 264.244 2.021 0 1 CEAF CNC1=Nc2ccccc2C(c2ccccc2)=[N+]([O-])C1 169346454 GTHYDUTXHKZCBI-UHFFFAOYSA-N 265.316 2.297 0 1 CEAF CCC[C@@H](CCO)Nc1nc(N)nc2cc(C)ccc12 205023632 LKSUBTCUGJLEQW-NSHDSACASA-N 274.368 2.483 0 1 CEAF CCN(N=O)[C@@H]1C2(CCCC2)NC(=O)C12CCCC2 5807706 SRIXUQUJKSKVQI-NSHDSACASA-N 265.357 2.361 0 1 CEAF C[C@@H]1CCC[C@@H](Cc2c[nH]c3c(=O)[nH]c(N)nc23)C1 13798469 YUGANDNTRSYZMH-RKDXNWHRSA-N 260.341 2.202 0 1 CEAF COC(C/C=C\[C@@H](O)COCc1ccccc1)OC 13879060 VKXCRTBCUCAGPE-DEBLGDTFSA-N 266.337 2.129 0 3 CEAF C[C@@H](CC(C)(C)C)OC[n+]1ccn(C)c1CN=O 169712996 OVRGENHTQFGULI-NSHDSACASA-N 254.354 2.378 0 1 CEAF C[C@@](O)(Cc1ccnc(NC(N)=O)c1)c1ccccc1 166796182 UDKFABGPBCVIFO-OAHLLOKOSA-N 271.320 2.022 0 1 CEAF N=c1ccn(C(=O)C2=Cc3ccccc3OC2)cc1 1729507 GSPKLAZUVYHGOK-UHFFFAOYSA-N 252.273 2.084 0 1 CEAF N[C@H]1C[C@H](c2c[nH]c3ccc(C[C@H]4COC(=O)N4)cc32)C1 100987083 ITXICYVPEAFHQO-TUAOUCFPSA-N 285.347 2.024 0 1 CEAF CN(C)[C@H](CNC(=O)NC1CCCCC1)c1cccnc1 59833753 RWFNFUMUAWTATD-OAHLLOKOSA-N 290.411 2.316 0 3 CEAF OCc1ccc(-c2cn3c(-c4cn[nH]c4)cnc3cn2)cc1 53294156 ZGXOIUFSZFXEMV-UHFFFAOYSA-N 291.314 2.279 0 1 CEAF CC(=O)O[C@@H]1C[C@@H]2[C@H](C=C[C@@H]3COC(=O)[C@]32C)C[C@H]1C 2356537067 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CC(=CCCc1ccoc1)[C@H](O)C[C@H](O)C(C)(C)O 2356376197 NWPQNHKPZGGAJX-KGLIPLIRSA-N 268.353 2.041 0 1 CEAF CC[C@@H](C)NCCS(=O)(=O)Cc1cccc(F)c1 103249132 OXCURENMXVAYKD-LLVKDONJSA-N 273.373 2.129 0 1 CEAF CO[C@]1(C)CC[C@H](O)[C@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@@H]12 2356403067 YLICXZNOOXMYME-XNHWPECASA-N 280.364 2.204 0 1 CEAF COC(=O)C1=CC[C@H]([C@](C)(O)CC=CC(C)(C)O)CC1 2356417405 AAXHRFJECJMASC-XJKSGUPXSA-N 282.380 2.354 0 1 CEAF CO[C@H]1c2c(c3c(C)cccc3oc2=O)O[C@H]1C(C)(C)O 2356475516 GWNJFANBBUWSMW-UONOGXRCSA-N 290.315 2.321 0 1 CEAF CCOC(=O)[C@@H]1CCCN(C(=O)c2ccccc2)CC1 61905203 XCIKYRPNTKYGDW-CQSZACIVSA-N 275.348 2.492 0 3 CEAF CCn1c(=O)sn(-c2cccc3ccccc23)c1=O 1911570726 SSEAYKIDGJBGII-UHFFFAOYSA-N 272.329 2.234 0 1 CEAF c1ccc(-c2nc3ccnc(N4CCOCC4)c3[nH]2)cc1 74386477 HMRAIKDZYMPMSR-UHFFFAOYSA-N 280.331 2.462 0 1 CEAF O=C1C(Cl)=C(Cl)C(=O)N1c1ccc(Cl)nc1 34363367 ULGOLIRJEHSZGV-UHFFFAOYSA-N 277.494 2.297 0 1 CEAF CC(C)C[C@H](N)[P@@](=O)(O)[C@H](N)Cc1ccccc1 84638503 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CC(C)NC[C@@H]1Cn2cc(-c3ccccc3)nc2CO1 2356748779 RFOAFCNAPQATMG-CQSZACIVSA-N 271.364 2.447 0 1 CEAF CC[C@H]1N[C@H](C(=O)OC)Cc2c1[nH]c1ccc(O)cc21 40465018 WEHKFLLRPHVXEH-YPMHNXCESA-N 274.320 2.012 0 1 CEAF C[C@H](O)CNC(=O)c1ccc2c(c1)C(=O)c1ccccc1-2 40880448 FAYQVMXYNPMJNL-JTQLQIEISA-N 281.311 2.009 0 1 CEAF CCN1C(=O)CC[C@@H]1C(=O)NCc1c(C)cccc1Cl 95565213 BREZEOYXHXJAJA-CYBMUJFWSA-N 294.782 2.276 0 1 CEAF Cc1ccccc1CC(=O)N[C@H]1COc2ncccc21 146512159 SZHJXTOWTQJEMK-AWEZNQCLSA-N 268.316 2.182 0 1 CEAF C[C@H]1C[C@@H]2OC(=O)C(O)=C2C[C@@]23O[C@]2(C)CC[C@@H]13 238764929 IKNLAIKCPOECJF-BCPYCVGSSA-N 250.294 2.092 0 1 CEAF Cc1ccc(-c2ccc3c(O)nc(O)nc3n2)c(O)c1 587560087 ACPLIYARXUQZDU-UHFFFAOYSA-N 269.260 2.117 0 1 CEAF Nc1ccnc2[nH]c(CCc3cccc(O)c3)nc12 586896190 LFARADGXKMICMR-UHFFFAOYSA-N 254.293 2.031 0 1 CEAF CN[C@H](c1cccnc1)c1nc2ccc(C(C)=O)cc2[nH]1 587222939 MAWSZBSUEABXEO-OAHLLOKOSA-N 280.331 2.469 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)[C@H]2C=C[C@H]1C[C@H]2C(=O)O 587404420 PZDHAKFKRJLQNY-LLOSTOMTSA-N 299.326 2.188 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@H]1CCCOC1)O2 587407202 ASKIGBNHUWILAV-IINYFYTJSA-N 261.321 2.338 0 1 CEAF Cc1cc2c(cc1O)[C@]1(CCC[C@H]1C)N[C@H](C(=O)O)C2 963556203 VVGTVJCMLPZVFA-AKWBHNSASA-N 275.348 2.315 0 1 CEAF CCc1c(OC)nc2nc(-c3nnc(C)s3)cn2c1C 13822429 VLKRJZVZFYMGRD-UHFFFAOYSA-N 289.364 2.436 0 1 CEAF COc1ccc(Cl)c2c1C[C@H](CN(C)C)C2=O 169319330 OKUJJSJIGWYGLW-MRVPVSSYSA-N 253.729 2.265 0 1 CEAF O=C1OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 1728471 SWNVSBFFYPFSNR-UHFFFAOYSA-N 290.278 2.096 0 1 CEAF Cc1ccc(N[C@@H]2CC[C@@H](C3OCCO3)C[C@@H]2O)cc1 3904553 YTKCTUADZOOLRQ-YUELXQCFSA-N 277.364 2.309 0 1 CEAF C[C@H]1CCCCC[C@@H]2C[C@H](O)C[C@H]2[C@H](O)CCC(=O)O1 6494913 YZQJEGLDWIIEEF-XPABHHOTSA-N 284.396 2.410 0 1 CEAF CC(=O)N1C[C@@H]2[C@@H](c3ccccc3)[C@H](C1)N2CC1CC1 100083848 LQPZOYQSPRRBAF-BJWYYQGGSA-N 270.376 2.095 0 1 CEAF CC(C)CSc1nc(OS(C)(=O)=O)cs1 103181573 VUKQRTDWIZJXSS-UHFFFAOYSA-N 267.397 2.230 0 1 CEAF CC[C@@H](C)C1=C[C@@H]2C(C(F)(F)F)=CC(=O)N[C@@H]2C=C1N 101109796 NGMUWXAXOBQUEN-JWKOBGCHSA-N 286.297 2.418 0 1 CEAF O=c1c(-c2ccc(F)cc2)ccc2n1C[C@H]1CNC[C@H]2C1 101085501 SYZZNDUHVRATSW-DGCLKSJQSA-N 284.334 2.361 0 1 CEAF O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1cc2sccc2cn1 29043108 RSYULNOZIQJAEW-ZYHUDNBSSA-N 287.388 2.120 0 1 CEAF N=C(N)c1ccc2nc(-c3nc4ccccc4[nH]3)[nH]c2c1 28568775 LRSKOSQIRCGSNJ-UHFFFAOYSA-N 276.303 2.390 0 1 CEAF CCc1ocnc1-c1nc(-c2ccc(CO)cc2)no1 20993676 IMZLLHJYQJTGMJ-UHFFFAOYSA-N 271.276 2.446 0 1 CEAF COc1c(O)ccc2c1C(=O)O[C@@H](CCCC(C)=O)C2 2356553946 IOJVZWHVZJARPN-NSHDSACASA-N 278.304 2.242 0 1 CEAF COc1ccc([C@]23CCN[C@@H]2CC(=O)CC3)cc1OC 2356594512 VCPNTULCGKJXQB-CVEARBPZSA-N 275.348 2.057 0 1 CEAF C[C@@H]1CC[C@@H]2C=C(CO)[C@@H]3C[C@](C)(C(=O)O)C[C@@]123 2356722009 VZTMBTUPWNGPQT-HTZLXXLYSA-N 250.338 2.452 0 1 CEAF COC(=O)Cc1ccc2c(c1)NC(=O)c1ccc(N)cc1N2 71788694 PXOHHKGKSSNMNP-UHFFFAOYSA-N 297.314 2.294 0 1 CEAF CCOC(=O)c1cc2c(ccn3cc(C)nc23)n1C 49068638 KQQSGRPZTRMBEC-UHFFFAOYSA-N 257.293 2.311 0 1 CEAF O=C1N(CCN2CCCCCC2)CCN1c1ccncc1 49046085 HDJCZKUMAPSZET-UHFFFAOYSA-N 288.395 2.200 0 1 CEAF CO[C@@]12C[C@@]3(C)[C@H](C)CC[C@@]3(C)[C@H](C(=O)O)C1=CC(=O)O2 238771847 FHINOWKIUBDLGU-NOGGTJNGSA-N 294.347 2.359 0 1 CEAF O[C@@]12[C@@H]3[C@H]4C[C@H]5[C@@H]6[C@@H]4[C@@H]1[C@@H]6[C@@H]([C@H]53)N2CCCc1ccccc1 261102275 GOYQRMVWIWPDFU-XTSSAODFSA-N 293.410 2.380 0 1 CEAF N=c1ccc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)c[nH]1 473136203 ZFGBGFZJMOWQLH-RBSFLKMASA-N 266.348 2.164 0 1 CEAF COc1ccc(C)cc1C(=O)CCc1nc2cncnc2[nH]1 587785952 FJRKRFUKJWDOQK-UHFFFAOYSA-N 296.330 2.485 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(c1ccnc(O)c1)[C@@H](C2)C3=O 587437201 XMUSKMHPBQXVKO-SJCJKPOMSA-N 297.310 2.459 0 1 CEAF CN[C@H](c1cccnc1)c1nc2cncc(Cl)c2[nH]1 587222932 LUOUDSZJIUJSBH-LLVKDONJSA-N 273.727 2.315 0 1 CEAF CC[C@]1(C(C)=O)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587446397 WIMXXBNQBJTMDJ-IAQYHMDHSA-N 260.289 2.180 0 1 CEAF N=c1[nH]ccc2nc([C@@H]3Cc4cc(F)ccc4O3)[nH]c12 587173792 JIUUCPOUSAMNBN-NSHDSACASA-N 270.267 2.186 0 1 CEAF CN[C@H](c1cccnc1)c1nc2cccc(F)c2[nH]1 587220899 DJCRVQBFUQDINW-GFCCVEGCSA-N 256.284 2.406 0 1 CEAF CC1=C(C(=O)OC(C)C)[C@@H](C2CCCC2)NC(=O)N1 1772578144 ZKEYIHLZYSTOET-GFCCVEGCSA-N 266.341 2.084 0 1 CEAF Nc1nc2c(CC3CCCCCC3)c[nH]c2c(=O)[nH]1 13831882 NUQBTQMVHRKTRO-UHFFFAOYSA-N 260.341 2.346 0 1 CEAF COn1ccc2c(c1=O)[C@@H]1[C@@H](C)C[C@@H](C)C[C@H]1[C@H](C)O2 1857612869 NIMOIRGMTUCKDU-DKKFBCOVSA-N 277.364 2.453 0 1 CEAF CCn1c(Sc2ccccc2)c(C)c(=O)[nH]c1=O 6425751 IHVOGKKVBQKZSA-UHFFFAOYSA-N 262.334 2.016 0 1 CEAF COC1(OC)C[C@@H]2CN(C)C[C@@]21c1ccc(C)cc1 27713754 YJOWIGYADMADGH-HUUCEWRRSA-N 261.365 2.187 0 1 CEAF C[C@H](C(=O)O)c1cc(C(=O)c2ccco2)ccc1O 29399543 QTPUSXIPLYCMAS-QMMMGPOBSA-N 260.245 2.404 0 1 CEAF CCO/C(O)=C1/C(C)=Nc2ncnn2[C@@H]1c1ccncc1 103542379 YWNGKSGQYKRMSW-NPRUJURCSA-N 285.307 2.175 0 1 CEAF COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)CCC1 28714358 LQAVUHFNJFDFLC-UHFFFAOYSA-N 280.345 2.201 0 1 CEAF Cc1noc([C@H](C)NC(=O)c2ccccc2)c1C(=O)O 2356735258 JHFCNQGVFBWMAD-VIFPVBQESA-N 274.276 2.172 0 1 CEAF Cc1ccc(-c2ccc3c(n2)CCC(CO)(CO)C3=O)cc1 66102984 LPYJOPHYGDRQNF-UHFFFAOYSA-N 297.354 2.157 0 1 CEAF C[C@@H](CCC[C@](C)(O)c1ccc(C(=O)O)cc1O)C(=O)O 2356851000 QCWCADCWFPVLMA-VFZGTOFNSA-N 296.319 2.189 0 1 CEAF CC1(C)CC2=C3C(=O)OC[C@@H]3CC[C@@](C)(O)[C@H]2C1 2356864970 WIJBIIXTMYFKFD-CCUNJIBTSA-N 250.338 2.437 0 1 CEAF COC(=O)c1nc(-c2ccoc2)n(-c2ccc(F)cc2)n1 72181356 PUSHMFSAEPEQSR-UHFFFAOYSA-N 287.250 2.453 0 1 CEAF CC(C)=CC[C@@H]1C(O)=C(C(=O)CC(C)C)C(=O)[C@@H]1O 138770954 QQVAPOXIKLJNTA-QMTHXVAHSA-N 266.337 2.330 0 1 CEAF in-vitro CCCOC(=O)CSc1ccc2c(n1)SCC(=O)N2 84154652 TYKONSGXUWEMAU-UHFFFAOYSA-N 298.389 2.171 0 1 CEAF biogenic,in-vitro COc1c(C)c(O)c(C=O)c(O)c1C(=O)C(C)C 238736158 PUJXFXRNWHLWRC-UHFFFAOYSA-N 252.266 2.066 0 1 CEAF COc1cccc(-c2nc3nc(O)nc(O)c3cc2C)c1 587560071 WJOKDTXFFSRZGN-UHFFFAOYSA-N 283.287 2.420 0 1 CEAF COc1cc2nc(C[S@](=O)CC3CC3)[nH]c2cc1OC 586959597 OAYARAVDDXWFKZ-HXUWFJFHSA-N 294.376 2.239 0 1 CEAF O=C(O)/C=C/C=C/c1nc2c(C(=O)O)cc(F)cc2[nH]1 587966236 ASIVWNVSYNOCTR-ZPUQHVIOSA-N 276.223 2.054 0 1 CEAF Cn1ccnc1C(=O)n1nc2cc1Oc1ccc(F)cc1-2 587874460 BNKYLLMYWVAZGG-UHFFFAOYSA-N 284.250 2.217 0 1 CEAF Cc1c(-c2cnn(C)c2)[nH]c2ccc(S(C)(=O)=O)cc12 587650973 JVSGPRIRGWZTGC-UHFFFAOYSA-N 289.360 2.280 0 1 CEAF CC(C)c1nn(C)c2c1[C@@H](C(C)(C)N(C)C)NCC2 962920468 SGUNPGMJJQXWTM-AWEZNQCLSA-N 264.417 2.071 0 1 CEAF CCCCCCCSCC(=O)N[C@H]1CCOC1=O 141353388 MIKPZQJWUCHMLM-NSHDSACASA-N 273.398 2.122 0 1 CEAF CO[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1 1772632555 UJCQQMBACUXTBS-MGCOHNPYSA-N 271.324 2.278 0 1 CEAF O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1Nc1ccccc1 1772633221 KROOXERTLNQFGO-PKCACUDHSA-N 280.327 2.067 0 1 CEAF CO[C@H]1[C@@H](O)c2c(ccc3ccc(=O)oc23)OC1(C)C 5963944 AWOVPDZREVLBAR-JSGCOSHPSA-N 276.288 2.012 0 1 CEAF CCCCCC[C@@H]([C@@H](C)O)n1cc2c(N)ncnc2n1 13671360 PSAZDCCGGKBZJY-PWSUYJOCSA-N 277.372 2.301 0 1 CEAF CC1=c2oc3c(c2C(=O)C(C)(C)C1=O)Oc1ccccc1C=3 14682422 MOCYZHODGBQOHB-UHFFFAOYSA-N 294.306 2.176 0 1 CEAF biogenic,in-vitro O=c1cc2n(cc1O)CCN(Cc1ccccc1Cl)C2 1857554087 CXRNRUUEOSCYMR-UHFFFAOYSA-N 290.750 2.223 0 1 CEAF C[C@H](c1ccc(Br)cc1)N(O)C(N)=O 4795 SUDYOMXDYZZOTH-ZCFIWIBFSA-N 259.103 2.280 0 1 CEAF Cc1ccc(Nc2[nH]c(=O)[nH]c(=O)c2C)cc1Cl 1649557 ZCNDTRWHQKQXGI-UHFFFAOYSA-N 265.700 2.077 0 1 CEAF CC1(C)O[C@@H]2c3c(O)cccc3C(=O)C[C@@H]2C[C@@H]1O 2356412117 IBCUBHKJUWDAGK-XOZVTBISSA-N 262.305 2.196 0 1 CEAF CCOc1ccc(O[P@@]2(=O)NC(=O)C=C(C)N2)cc1 102775373 FOPJVMGLVYKEKU-LJQANCHMSA-N 282.236 2.195 0 1 CEAF Nc1ccc(S(=O)(=O)n2ccc3ccccc32)cc1 28530909 FLNRELDLHZADER-UHFFFAOYSA-N 272.329 2.461 0 1 CEAF in-vivo CCOc1ccc(C=C2N=C(C)OC2=O)c(OC)c1 2356817399 DKQXBHDZZGNPMQ-UHFFFAOYSA-N 261.277 2.410 0 1 CEAF C[C@H]1[C@H]2CC(C)(C)CC2=C(CO)[C@H]2CO[C@@]1(O)C2 2356845169 OCCNGXNBYBIRIG-SQYUCLKFSA-N 252.354 2.086 0 1 CEAF CC(C)N1CCC[C@H](c2nc3c(C(N)=O)cccc3[nH]2)C1 40845963 UDHZVJBDANRMIH-NSHDSACASA-N 286.379 2.250 0 1 CEAF COc1cc2c(cc1O)[C@H]1c3ccc(O)cc3OC[C@@H]1O2 49112183 QRKQNCKTZHZBAM-JKSUJKDBSA-N 286.283 2.392 0 1 CEAF NC12C[C@@H]3C[C@H](C1)CC(n1cnc(Br)n1)(C3)C2 45355338 LQEFAGWHUJLCGR-LRSDLPTKSA-N 297.200 2.047 0 1 CEAF NC[C@H]1COC(c2ccccc2)(c2ccccc2)CO1 473172389 WIZVGYRDGBMRTK-INIZCTEOSA-N 269.344 2.304 0 1 CEAF Cn1cc(-c2cnc3cnc(-c4ccncc4)cn23)cn1 653758390 RPOCBYLZKKEIJT-UHFFFAOYSA-N 276.303 2.192 0 1 CEAF CNC(=O)[C@@H]1C[C@H]1c1nc2cc(Cl)cc(F)c2[nH]1 587234763 JACPTGPHYMFINT-RNFRBKRXSA-N 267.691 2.205 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)-c1ccsc1CC3 587564010 NFDRKJOJNPCUPO-UHFFFAOYSA-N 271.301 2.263 0 1 CEAF N=c1ncc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c[nH]1 587511208 NXNHDTXBTPWLMT-HNNXBMFYSA-N 295.342 2.474 0 1 CEAF CNC(=O)[C@H]1C[C@@H]1c1nc2cccc(OC(F)(F)F)c2[nH]1 587236738 YTGGUWIBNUFALY-BQBZGAKWSA-N 299.252 2.311 0 1 CEAF CS(=O)(=O)N1N=C2CCC[C@@H]2[C@@H]1c1ccc(F)cc1 1857556698 IJVKWXOWRXXUFD-AAEUAGOBSA-N 282.340 2.298 0 1 CEAF CCc1cc(Cl)c(OC)c(N2CCNCC2)c1 1857617350 GPALOBCMKKYZEA-UHFFFAOYSA-N 254.761 2.321 0 1 CEAF CC(=O)CNc1nc(-c2ccccc2)nc2nc(C)cn12 13492002 VGUQKUXXKQGMDW-UHFFFAOYSA-N 281.319 2.101 0 1 CEAF COc1ccc(Cl)c2c1CC[C@@]1(CN=CN1)C2 13743718 ILQSSTFRTJBVNW-ZDUSSCGKSA-N 250.729 2.208 0 1 CEAF CCc1cc(NCCc2ccc(O)cc2)c2nncn2n1 169313255 ZVPIPIVJZXUNHH-UHFFFAOYSA-N 283.335 2.047 0 1 CEAF COc1ccc2sc3c(c2c1)N[C@@H](C)CNC3=O 3647040 SAOBRONRQPLGDZ-ZETCQYMHSA-N 262.334 2.454 0 1 CEAF O=P(O)(O)[C@@H](O)c1c(Cl)cccc1Cl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c1ccc(O)c(-c2ccc3c(O)nc(O)nc3n2)c1 587561277 OZHNBAZWTFMFCJ-UHFFFAOYSA-N 269.260 2.117 0 1 CEAF O=C(Nc1ccccc1Cl)c1nc2cnncc2[nH]1 587060901 VRKBTOZMSHRGKB-UHFFFAOYSA-N 273.683 2.259 0 1 CEAF COC(=O)C[C@H](C)[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443324 OKJKZWJRTRTXIN-VCAYMJSRSA-N 290.315 2.010 0 1 CEAF Cc1c2c(nc3c1cnn3C)-c1c(N)cccc1C2 587211462 RHOQXVJZSBOLIS-UHFFFAOYSA-N 250.305 2.430 0 1 CEAF C[C@H]1C(=O)CC[C@H]1Cc1nc2nc(Cl)c[nH]c-2n1 587963503 NORYVQBZLLYAKO-RQJHMYQMSA-N 264.716 2.116 0 1 CEAF O=Cc1ccc(/C=C/c2ccc3c(O)nc(O)nc3n2)cc1 587560896 IJRMECIHWMJHPR-AATRIKPKSA-N 293.282 2.419 0 1 CEAF COC(=O)c1ccc2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c2n1 587967816 SQWKGMUWXOPTRV-IVZWLZJFSA-N 269.304 2.424 0 1 CEAF c1ncc(-c2cncc([C@@H]3C[C@H]4CC[C@H]3N4)c2)cn1 1772574669 JZNRZURIYZMTFB-QLFBSQMISA-N 252.321 2.147 0 1 CEAF Clc1cncc(N2[C@H]3CCC[C@@H]2CNCC3)c1 13703999 MUXDPEMXCVEXOC-NWDGAFQWSA-N 251.761 2.456 0 1 CEAF CCOC(=O)c1[nH]c2ccccc2c1CCN(C)C 13864767 DHMRDBMKJIHQOM-UHFFFAOYSA-N 260.337 2.449 0 1 CEAF CC(C)(C)n1nnc(-c2coc3ccccc3c2=O)n1 169347153 JWSOAMTWHTXUFV-UHFFFAOYSA-N 270.292 2.202 0 1 CEAF Cn1c(-c2ccc3[nH]c(-c4ccncc4)cc3c2)n[nH]c1=O 26725652 HZGRDAKGARZKQW-UHFFFAOYSA-N 291.314 2.319 0 1 CEAF CO[C@]1(C)CC[C@H](O)[C@]2(C)C[C@H]3OC(=O)C(C)=C3C[C@H]12 2356403068 YLICXZNOOXMYME-YCLREWFLSA-N 280.364 2.204 0 1 CEAF COc1ccc2nc(-n3c4c([nH]c3=O)CCCC4)oc2c1 26663804 QQONDVXXMVPYIB-UHFFFAOYSA-N 285.303 2.194 0 1 CEAF COc1cccc(-c2noc3c2CN([C@H](C)CO)CC3)c1 39500492 XYSMZJJVBBONTF-LLVKDONJSA-N 288.347 2.089 0 1 CEAF O=C(Cc1ccccc1)NC=CNC(=O)Cc1ccccc1 3846687 GWNRFCNOPWCXOJ-UHFFFAOYSA-N 294.354 2.175 0 1 CEAF biogenic CC1([S@](=O)CC(N)=O)c2ccccc2-c2ccccc21 84654408 JNPDNFUWPBTQPQ-FQEVSTJZSA-N 285.368 2.165 0 1 CEAF CC[C@H]1N[C@@H](C(=O)OC)Cc2c1[nH]c1ccc(O)cc21 40465016 WEHKFLLRPHVXEH-DGCLKSJQSA-N 274.320 2.012 0 1 CEAF Nc1cc2n[nH]c(=O)n2c2cc(-c3ccoc3)ccc12 84603084 KXKMGDIODQOGBS-UHFFFAOYSA-N 266.260 2.018 0 1 CEAF O=C(Oc1cccc(OP(=O)(O)O)c1)c1ccccc1 96931996 OFWVYFAAUXIOFV-UHFFFAOYSA-N 294.199 2.377 0 1 CEAF CN(Cc1ccccc1)[C@@H]1[C@H]2[C@@H]3[C@@H]4[C@H]5C[C@@H]3[C@@H]1[C@H]5C(=O)[C@@H]24 299845619 MPBJQDFYALBXED-LSMSOGFUSA-N 279.383 2.444 0 1 CEAF CNC(=O)[C@H]1C[C@H]1c1nc2cc(OC)c(Cl)cc2[nH]1 587234614 HHONKFSJJVFLCS-RQJHMYQMSA-N 279.727 2.074 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(C[C@@H](C)C(=O)O)O2 587408569 POKGMVJRYLKMLZ-RFAUZJTJSA-N 277.320 2.412 0 1 CEAF COc1nccc2nc(CCc3cccc(O)c3)[nH]c12 586896270 NRSOTLXKOMQQHG-UHFFFAOYSA-N 269.304 2.457 0 1 CEAF COc1ccc2nc([C@H](O)c3cccc(O)c3)[nH]c2c1 586893689 VZXXYCDGYFNQOL-CQSZACIVSA-N 270.288 2.359 0 1 CEAF COc1cc2c3c(c1)O[C@H](c1n[nH]cc1C)[C@@H](C2)C3=O 587437929 BMKMSXNGUUHVPH-BONVTDFDSA-N 270.288 2.215 0 1 CEAF COc1cc2c3c(c1)O[C@H](c1ncc(C)[nH]1)[C@@H](C2)C3=O 587436794 BATNPUNDWFXNNN-HZMBPMFUSA-N 270.288 2.215 0 1 CEAF O=c1[nH]c(NCc2ccc(F)c(Cl)c2)nc2[nH]ncc12 13518204 WMRLFBRIIDHXEC-UHFFFAOYSA-N 293.689 2.051 0 1 CEAF O=C1CN(c2ccccc2)C(=O)N1C(=O)c1ccccc1 13763659 IYKZCKFWPRGBPY-UHFFFAOYSA-N 280.283 2.296 0 1 CEAF COc1ncc(/C=C2\OC(=O)c3ccccc32)c(OC)n1 1646929 CMNMPKRDOUHXQU-GHXNOFRVSA-N 284.271 2.162 0 1 CEAF NCc1cc(Oc2cccc3c2ccn3C2COC2)ncn1 1857589863 DVFKADKNJLPHGF-UHFFFAOYSA-N 296.330 2.254 0 1 CEAF COc1ccc2c(c1)c(OC(C)C)c(C(N)=O)n2C 6377 ROLQDOBEVNFAJW-UHFFFAOYSA-N 262.309 2.073 0 1 CEAF Cc1ccccc1-c1cc(N2CCN(C)CC2)ncn1 4266815 SOENYXXRXPFVAC-UHFFFAOYSA-N 268.364 2.204 0 1 CEAF O=C1NN=C(Cc2ccccc2)[C@@H]1c1ccccc1 104659913 LUXZYFYSNLWQEP-HNNXBMFYSA-N 250.301 2.499 0 1 CEAF COC(=O)[C@H]1[C@@H](c2ccc(F)cc2)C[C@H]2CC[C@H]1N2 100645174 HQXXRDHSJOKBAP-SYQHCUMBSA-N 263.312 2.223 0 1 CEAF COCCc1noc(-c2cnn(-c3ccccc3)c2)n1 20294228 CPOLOCRCSRJJKW-UHFFFAOYSA-N 270.292 2.111 0 1 CEAF COc1c(C)c(C=C[C@@H](C)CCO)oc(=O)c1C 2356420252 UMPCSMLKUFSUIB-SECBINFHSA-N 252.310 2.297 0 1 CEAF Cc1cccc2c1C(=O)N(CCCCn1ccnc1)C2=O 27898855 ZKPHGAPXMYJZGA-UHFFFAOYSA-N 283.331 2.268 0 1 CEAF C[C@@H]1CC[C@]2(O)N3CCC[C@@H]4C(=O)C[C@H]1[C@]42CCC3 2356578129 GHPFLVINFUQOIT-RIQILIMLSA-N 263.381 2.186 0 1 CEAF CS(=O)(=O)Nc1ccc(-c2ccc(CO)cc2)cc1 66104102 IRSNUHXJCOZMBM-UHFFFAOYSA-N 277.345 2.217 0 1 CEAF Cc1[nH][nH]c2nc(=O)c(CCO)c(C3CCCCC3)c1-2 1911580652 WFHRZLNMHBOJNS-UHFFFAOYSA-N 275.352 2.094 0 1 CEAF Cc1nc2ccc(Cl)cn2c1-c1ccnc(N)n1 95591746 HLCLCIHQZZSHDC-UHFFFAOYSA-N 259.700 2.335 0 1 CEAF C=CS(=O)(=O)N1CCN(c2ccc(SC)cc2)CC1 618020190 DREUYTUPUYPEQS-UHFFFAOYSA-N 298.433 2.004 0 1 CEAF CNCc1ccc(-c2ccc3[nH]c(=N)sc3c2)cn1 474608451 MAJXOMCAFMAALO-UHFFFAOYSA-N 270.361 2.490 0 1 CEAF CCCc1sc(=N)[nH]c1-c1nc2cnc(Cl)[nH]c-2n1 587013141 ILUNLBOXZCALQP-UHFFFAOYSA-N 294.771 2.446 0 1 CEAF CC(C)(SCc1nc2ccc(CCO)cc2[nH]1)C(=O)O 586958476 DNOZJBYGVLYMTR-UHFFFAOYSA-N 294.376 2.194 0 1 CEAF CC1(C)OC(=O)C[C@H]1c1nc2cc3c(cc2[nH]1)NC(=O)CC3 586910706 PNZPMLCMFHYJJZ-VIFPVBQESA-N 299.330 2.257 0 1 CEAF O=c1c2cc(Cl)ccc2cnn1Cc1cccnc1 587652892 NCDQBKIXEWATGP-UHFFFAOYSA-N 271.707 2.493 0 1 CEAF CN(C)c1ccc(-c2nc3ncc(F)cc3[nH]2)nc1 587194463 GJFXMLRCCOEAJB-UHFFFAOYSA-N 257.272 2.225 0 1 CEAF OC1(c2nc3cc(Cl)c(F)cc3[nH]2)CCOCC1 586913525 MVJUUBOYLULLFF-UHFFFAOYSA-N 270.691 2.353 0 1 CEAF Nc1ccc(CNc2ncnc(Cl)c2/C=N/O)cc1 205645677 LLOKKHXRVDQWIJ-NGYBGAFCSA-N 277.715 2.132 0 1 CEAF CC(=O)O[C@]12CCCCC[C@H]1[C@@]1(O)[C@@H](O)CCCC[C@H]12 5712131 KLSOYLIJHFMGMW-CWVYHPPDSA-N 282.380 2.164 0 1 CEAF N=c1nc(N)nc(-c2ccc(F)cc2)n1-c1ccc(F)cc1 169717719 WZXDIDNXKGZFTJ-UHFFFAOYSA-N 299.284 2.274 0 1 CEAF N=c1[nH]cc(C(=O)c2ccncc2)n1-c1ccc(F)cc1 1857769516 MXPDUXCMEVLZPM-UHFFFAOYSA-N 282.278 2.050 0 1 CEAF OC1CCC2(CC1)C[C@H]1NCCc3cc4c(c2c31)OCO4 6091516 KWWQMZNQWSVKHN-VMBJYNEYSA-N 287.359 2.179 0 1 CEAF COc1ccccc1NC(=O)NC1C[C@H]2CC[C@H](C1)N2C 100789803 OEDITOMPQQYZIR-CHWSQXEVSA-N 289.379 2.442 0 1 CEAF COc1ccc2c(c1)CCN2NC(=O)c1ccccc1 27980024 XJBNOTMPZYQXHL-UHFFFAOYSA-N 268.316 2.403 0 1 CEAF Cn1ccc2c(Nc3ccccc3-c3nc[nH]n3)ncnc21 29047896 LVECTYXKIWCLTM-UHFFFAOYSA-N 291.318 2.497 0 1 CEAF O=[P@@](O)(NN1CCCCC1)Oc1ccccc1 64448605 WLZDEBKMXJTRNO-UHFFFAOYSA-N 256.242 2.156 0 1 CEAF Cc1cccc(SC(=O)N[C@H](CCC(=O)O)C(=O)O)c1 28018655 PYLATYZCMSYAON-SNVBAGLBSA-N 297.332 2.115 0 1 CEAF C[C@@H]1C[C@]2(C)O[C@](C)(C1)[C@@H]1O[C@]2(C)OC(=O)[C@@H]1C 2356674817 VKWTYPKGZHWHNM-CYZWHINWSA-N 254.326 2.258 0 1 CEAF CC(=O)OC[C@H]1C=C(c2cccc(Cl)c2)C(=O)OC1 64549245 LQTQCYUAYDPWGP-SNVBAGLBSA-N 280.707 2.460 0 1 CEAF Cc1cccc(C)c1NC(=O)[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)O 28863931 LRKWFRJCGMRXJY-QNWHQSFQSA-N 289.331 2.120 0 1 CEAF O=C1OCCC2=C1CCc1cc3c(cc12)C(=O)OCC3 138608224 CACOEDMTMUFXDB-UHFFFAOYSA-N 270.284 2.046 0 1 CEAF Cc1ccc(C(C)C)c2c1[C@H](O)C[C@@](C)(O)[C@H]2O 84669253 CFKUXGMWJIWBHI-BYCMXARLSA-N 250.338 2.340 0 1 CEAF CNC(=O)OCC[C@@H](CCc1ccccc1)N(C)C 473086110 GZKKEWGBUYVYBW-CQSZACIVSA-N 264.369 2.296 0 1 CEAF C[C@H]1CC(=O)N([C@@H](C)C(=O)Nc2cccc(Cl)c2)C1=O 653840682 HMHBAUOPUSSAQU-IUCAKERBSA-N 294.738 2.062 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@H]1NC=Cn3cccc31)O2 587393528 INSLRSMZOHPVBZ-CVEARBPZSA-N 295.342 2.485 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(C1=COCCO1)[C@@H](C2)C3=O 587453404 OEHDTDZMZFVPJK-MEDUHNTESA-N 288.299 2.090 0 1 CEAF C[C@@H](F)[C@@H](N)c1nc2cc(C(F)(F)F)ncc2[nH]1 587121964 AULYVIWNMXVZDE-SPGJFGJESA-N 262.210 2.335 0 1 CEAF [O-][n+]1ccccc1SCc1nc2ccc(O)cc2[nH]1 586970319 WXCQKRSXRBKHDJ-UHFFFAOYSA-N 273.317 2.194 0 1 CEAF O=C(C1CCOCC1)N1N=CC[C@@H]1c1ccccc1 1857572810 VCBLHMUYNPNWHV-CQSZACIVSA-N 258.321 2.372 0 1 CEAF COc1ccc2c(c1)OC[C@@]1(O)c3ccc(O)cc3O[C@H]21 14820398 MENGTHFLVHDIFW-HZPDHXFCSA-N 286.283 2.115 0 1 CEAF endogenous,in-man CCCCS(=O)(=O)c1ccc2c(c1)CN[C@H](CF)C2 14951704 JBXKJQMZTVUBIM-ZDUSSCGKSA-N 285.384 2.244 0 1 CEAF O[C@@]12C[C@@H]3[C@H]4[C@@H]5C[C@H]6[C@@H]([C@H](NCc7ccccc7)[C@H]1[C@H]3[C@@H]46)[C@H]52 169362908 AHNAXRVAXYZGBG-YYEWXDNESA-N 293.410 2.284 0 1 CEAF CCOC(=O)c1cc(=O)c2cccc3c2n1CCS3 1860747 GJGLPYPUMLLUAX-UHFFFAOYSA-N 275.329 2.284 0 1 CEAF O=C(CNC[C@H]1CCCO1)Nc1ccccc1-n1cccc1 4926778 HOFDDOTWFNDAOG-CQSZACIVSA-N 299.374 2.184 0 3 CEAF CO/C(O)=C1/C(C)=Nc2ncnn2[C@H]1c1ccc(C)o1 102804150 CYVVNRITJWAXOP-NIANNCQZSA-N 274.280 2.291 0 1 CEAF CN1C(=O)[C@H](Cc2c[nH]c3c(Cl)cccc23)N(C)C1=O 28528019 OOENOUVKCDIOJN-NSHDSACASA-N 291.738 2.256 0 1 CEAF CC1=C[C@@H]2CC[C@]3(O)C(=O)CC[C@]3(C)[C@]2(C)C[C@H]1O 2356550576 XUIVUOMONAAENH-USNPWTNRSA-N 264.365 2.214 0 1 CEAF CO[C@H]1OC2(CCNCC2)c2cnn(-c3ccccc3)c21 29055982 WAVSYGMGLMNALY-HNNXBMFYSA-N 285.347 2.126 0 1 CEAF CC(C)(O)C1=CC[C@](C)(O)[C@@H]2CC[C@](C)(O)[C@@H]2C1 2356737090 SEBVZSBGRGYWSJ-UXOAXIEHSA-N 254.370 2.006 0 1 CEAF Cc1ccc(O[C@H](C)[C@H](O)CNC(C)C)cc1C 28226859 BSIRVJWDMGEOHY-UKRRQHHQSA-N 251.370 2.430 0 1 CEAF N[C@@H]1C(=O)N(c2ccccc2)[C@@H]1/C=C/c1ccccc1 72175061 ZZZFIWAJGSSWAB-OEPMCUGXSA-N 264.328 2.443 0 1 CEAF C[C@@H](NC1CCCC1)c1nc2c(C(N)=O)cccc2[nH]1 40933314 RQKPNSJVJWVWRA-SECBINFHSA-N 272.352 2.255 0 1 CEAF CNC1=N[S@@](=O)N=C1Nc1cc(Cl)cc(Cl)c1 253664524 KDZIQCFOZRZDES-QGZVFWFLSA-N 291.163 2.014 0 1 CEAF O[C@@]12[C@@H]3[C@H]4C[C@@H]5[C@@H]3[C@H]([C@H]3[C@H]5[C@@H]4[C@H]31)N2Cc1cccc(F)c1 253838883 DUZFRLZTNIIHKJ-UHJYPXPSSA-N 283.346 2.086 0 1 CEAF O=S(=O)(CCC(F)=C(F)F)c1ccccn1 299855913 BYMHCGVYOOOURQ-UHFFFAOYSA-N 251.229 2.323 0 1 CEAF C[C@@H](Nc1c(C(N)=O)cnn2cccc12)C(C)(C)C 299822881 PNFSAIKBTUBIOW-SECBINFHSA-N 260.341 2.280 0 1 CEAF COc1cc2c3c(c1)O[C@@](CO)(c1ccccc1)[C@@H](C2)C3=O 587450674 ODORPIGEAJMVEM-KSSFIOAISA-N 296.322 2.330 0 1 CEAF c1n[nH]c2cc3[nH]c(CCOCC4CC4)nc3cc12 587783149 GSRXDOXVNKXDFJ-UHFFFAOYSA-N 256.309 2.408 0 1 CEAF CCNC(=O)CCc1nc2cc(Cl)cc(F)c2[nH]1 587230036 FMDPCGAGYBGBJR-UHFFFAOYSA-N 269.707 2.424 0 1 CEAF Cc1cncc2nc(-c3cccc(S(C)(=O)=O)c3)[nH]c12 586926801 QLVNALITESSBRM-UHFFFAOYSA-N 287.344 2.337 0 1 CEAF Cc1c(Cl)ccc2nc([C@@H]3CSCC(=O)N3)[nH]c12 587044375 UUZAXQUGZNVGPW-VIFPVBQESA-N 281.768 2.429 0 1 CEAF CNC(=S)[C@@]1(OC)CCCc2cc(C)cnc21 169314327 RERVXEQYZBJRQX-CYBMUJFWSA-N 250.367 2.115 0 1 CEAF OCCC(CCO)NCc1ccc(Cl)c(Cl)c1 1857757200 HJIXWQZZLVDSFJ-UHFFFAOYSA-N 278.179 2.216 0 1 CEAF CCOC(=O)C1=C(Nc2ccccc2Cl)OCC1=O 216557198 CUJJRMWKLNEBMD-UHFFFAOYSA-N 281.695 2.126 0 1 CEAF c1cnc2c(c1)-n1cccc1[C@]1(CCSC1)NN2 5581249 RKGLORGXPXVVIZ-CYBMUJFWSA-N 258.350 2.135 0 1 CEAF CC[C@@H](C)[C@H]1CN=C(N)N1CCc1cccc(F)c1 12726995 FBBZOKNCVYWTCP-BXUZGUMPSA-N 263.360 2.413 0 3 CEAF Cc1cc(O)c([C@H](C)/C=C/[C@@H](O)C(C)(C)O)cc1O 13377472 BJFUKZRDSLCCDK-WBUNEFDWSA-N 266.337 2.198 0 1 CEAF biogenic,in-vitro Nc1ncc(Cc2ccc3ccccc3c2)c(N)n1 13532399 CLEQGRGCGNZHCE-UHFFFAOYSA-N 250.305 2.385 0 1 CEAF Oc1ccc([C@]2(O)c3ccccc3C3=NCCCN32)cc1 13491060 NFNRNOMETYDQMI-KRWDZBQOSA-N 280.327 2.052 0 1 CEAF Cc1ccc(-c2cccc(C(=O)Nc3nnn[nH]3)n2)cc1C 29252515 TWKWHOGBTRBLSB-UHFFFAOYSA-N 294.318 2.131 0 1 CEAF CCCOC(=O)[C@@]1(c2ccccc2)C[C@H]1CN(C)C 2021352 IKAJUOJCFVXTST-GOEBONIOSA-N 261.365 2.459 0 1 CEAF CC(=O)OCC(=C[C@@H]1C=C(CO)CC[C@H]1C(C)C)C(=O)O 2356323402 BTCRLEWCNSALFZ-ZFWWWQNUSA-N 296.363 2.161 0 1 CEAF CNC(=O)c1ccc(C[S@](=O)c2ccccc2C)o1 6895392 NGMCSXAXJPUEOM-LJQANCHMSA-N 277.345 2.255 0 1 CEAF CC(=O)N1c2ccccc2C(=O)N2CCCCC[C@@H]21 103201986 CUWPOSLCYPHVMW-AWEZNQCLSA-N 258.321 2.395 0 1 CEAF CC1=C[C@@H]2Cc3nc(O)ccc3[C@](N)(C1)/C2=C/CF 100798116 AZAOSNMYUNDFCA-OFDOZUJDSA-N 260.312 2.359 0 1 CEAF COC[C@]12Cc3ccc(O)cc3[C@@](C)(CC[C@@H]1N)C2 100768724 OIWCGKHLZPNFSY-HRCADAONSA-N 261.365 2.350 0 1 CEAF CO/C(O)=C1/C(C)=Nc2ncnn2[C@@H]1c1ccc(C)o1 102804148 CYVVNRITJWAXOP-JPQYHBGPSA-N 274.280 2.291 0 1 CEAF CC(=O)OC[C@@H]1C=C(c2cccc(Cl)c2)C(=O)OC1 64549246 LQTQCYUAYDPWGP-JTQLQIEISA-N 280.707 2.460 0 1 CEAF CC[C@H](C)[C@@H](CO)NC(=O)CCc1ccc2c(c1)CCO2 2356734704 LRKNCHQXMRXLDE-SWLSCSKDSA-N 291.391 2.077 0 1 CEAF Cc1c(O)cc(O)c2c1[C@H](C)[C@H](C)O[C@@H]2CC(=O)O 2356796123 MVYNCALKQXJGNE-CDOJRTKCSA-N 266.293 2.444 0 1 CEAF CN[C@@H]1CCN(C(=O)c2cc3cc(Cl)cc(F)c3[nH]2)C1 84758545 PKDHDUKNDAOZMB-SNVBAGLBSA-N 295.745 2.394 0 1 CEAF Cc1cc(CNc2nccc(Nc3cc(C)[nH]n3)n2)on1 84741488 TWJNKGRJIMBKFD-UHFFFAOYSA-N 285.311 2.160 0 1 CEAF CC(=O)N1[C@H](C(C)C)CC(=O)N(C(C)C)[C@H]1C(C)C 198487206 HPQOXHWVTJYABW-DZGCQCFKSA-N 268.401 2.482 0 1 CEAF CC1=CC[C@H]([C@](C)(O)CC[C@@H](O)C(C)(C)O)CC1 96923925 VJRDDDSFQNYGBK-GZBFAFLISA-N 256.386 2.396 0 1 CEAF C[C@@H]1c2ccccc2Cc2cc3c(O)nc(O)nc3nc21 587561334 GRQFABFFRLEFPF-MRVPVSSYSA-N 279.299 2.492 0 1 CEAF O=C(O)/C=C\c1ccccc1-c1nc2ncc[nH]c-2n1 586878495 FIDIOPFWJSMSAE-WAYWQWQTSA-N 266.260 2.069 0 1 CEAF N=C(N)c1ccc2nc([C@H]3C[C@@H](O)c4ccccc43)[nH]c2c1 586901944 JIMOLOSDCLVSAV-SWLSCSKDSA-N 292.342 2.416 0 1 CEAF COC(=O)[C@H](C)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587398742 HKYLHIYNCHODIF-VFZGTOFNSA-N 277.320 2.110 0 1 CEAF CCOc1n[nH]c(-c2nc3nc(Cl)c[nH]c-3n2)c1Cl 587064946 ITPQHJYBAZDOTK-UHFFFAOYSA-N 299.121 2.400 0 1 CEAF Nc1cncc(-c2nc3cc(C(=O)O)c(F)cc3[nH]2)c1 587254654 UDMKSRAAYIQTSF-UHFFFAOYSA-N 272.239 2.044 0 1 CEAF Oc1nc(O)c2ccc([C@@H]3C[C@H]4CC[C@H]3C4)nc2n1 587561260 GOPYJBXBCBDJSQ-OYNCUSHFSA-N 257.293 2.340 0 1 CEAF CC(=O)Cc1nc2cccc3c2c(c1CC(=O)O)CC3 587214946 GICDQPSVGWDROR-UHFFFAOYSA-N 269.300 2.092 0 1 CEAF CCOC(=O)[C@H](C)[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442554 QJKRSEKYOVJIQG-UQHVFFSPSA-N 290.315 2.010 0 1 CEAF COc1cc2c3c(c1)O[C@H](c1cccc(CO)n1)[C@@H](C2)C3=O 587435275 FCEGPRCECLYCCR-SJCJKPOMSA-N 297.310 2.071 0 1 CEAF c1cc2nc(C[C@@H]3COCCO3)[nH]c2c2c1CCCC2 586910550 QVQKOFOKCYZVMP-GFCCVEGCSA-N 272.348 2.400 0 1 CEAF N=c1cc2[nH]c(-c3ccc(Br)o3)nc2c[nH]1 587006081 BUDGDHCDQRXFAB-UHFFFAOYSA-N 279.097 2.393 0 1 CEAF Cc1ccnc2c1CCN[C@]2(C)c1cc(O)ccc1N 963067288 IYYZAXZCTTULOZ-MRXNPFEDSA-N 269.348 2.087 0 1 CEAF CC(C)c1nn(C)c2c1[C@@]1(CCCC[C@@H]1N(C)C)NCC2 962918381 IPEWISGAQZUYEB-YOEHRIQHSA-N 290.455 2.389 0 1 CEAF Cc1ccnc2c1CCN[C@H]2c1c(Cl)ccnc1N 963075513 SHTSIGTUUVGCPT-ZDUSSCGKSA-N 274.755 2.256 0 1 CEAF CSc1nncc(-c2cnnc(SCC(C)C)n2)n1 1857615558 AJQPHVQLHLUBOP-UHFFFAOYSA-N 294.409 2.194 0 1 CEAF CCOC(=O)c1c(C)n(-c2ccccc2)cc(O)c1=O 1857619385 WDXJPPRWTIZWAI-UHFFFAOYSA-N 273.288 2.028 0 1 CEAF COC(=O)/C(C)=C/[C@@H](C)C[C@H](C)C[C@@](C)(O)[C@@H](C)O 169358051 CKWFXHNQQBEUKJ-JXVMWWHLSA-N 272.385 2.290 0 1 CEAF COc1cccc(C[C@@]2(C)SC(=O)[C@H](C)C2=O)c1 169717811 GQPBGPCSFIBSOP-YMTOWFKASA-N 264.346 2.475 0 1 CEAF O[C@@H]1c2ccnn2CC[C@H]1[C@H]1c2ccccc2-c2cncn21 1857541567 IFVZLNHSMBKMSZ-XKQJLSEDSA-N 292.342 2.403 0 1 CEAF COC(=O)[C@H](c1ccccc1)[C@@H]1CCCCN1N=O 5700979 QGSDAATWYASQKL-QWHCGFSZSA-N 262.309 2.479 0 1 CEAF CCCC1(CCC)C(=O)OC[C@@H]1NC(=O)OCC 13558759 LBNYSXXSKWRBHU-JTQLQIEISA-N 257.330 2.245 0 1 CEAF CCSCC(=O)N1CCc2c([nH]c3ccccc23)C1=O 1863583 ISFWVQVTMBDRCW-UHFFFAOYSA-N 288.372 2.446 0 1 CEAF CC(=O)[C@]1(C)[C@@H]2CC[C@](C)(O)C[C@H]2C=C[C@@]1(C)O 2356335343 YAYPYLHOLGSFLY-UXXRCYHCSA-N 252.354 2.070 0 1 CEAF C[C@H](O)C1(CNc2cc(Cl)nc(N)n2)CCCCC1 6425814 WOYVBNQCCOUASJ-VIFPVBQESA-N 284.791 2.455 0 1 CEAF O=C1C(=O)N(Cc2ccccc2)C[C@H]1c1ccccc1 25972382 HLHPMKPRRYYFHX-HNNXBMFYSA-N 265.312 2.382 0 1 CEAF CCOC(=O)[C@@H](CO)n1c(C)cc2c1CC(C)(C)CC2=O 28873165 OAKLRYNMDQEBHM-CYBMUJFWSA-N 293.363 2.048 0 1 CEAF NC1=CC=C2SN=C3c4ccccc4C(=O)[C@@H]1[C@H]23 28966700 KVVZPLOTMXGPIE-RYUDHWBXSA-N 254.314 2.306 0 1 CEAF C[C@@H]1CCC=CCC(=O)c2c(O)cc(O)cc2CC(=O)O1 2356654291 ZWRCIODUEDCNMZ-SNVBAGLBSA-N 290.315 2.495 0 1 CEAF CO[C@@H]1C2=C(C)C(=O)O[C@@H]2C[C@]2(O)CCC[C@@H](C)[C@@]12C 2356759150 MKDYKYCCPUFIBU-LFSZIDEFSA-N 280.364 2.204 0 1 CEAF CCNC(=O)[C@@]1(C)CCCN(C(=O)c2sccc2C)C1 61904473 UPCDDKFSJQGVGV-HNNXBMFYSA-N 294.420 2.435 0 3 CEAF CC(C)Cc1nc2nc(N3CCCC3)ccc2[nH]c1=O 82232167 KNLXTTCDIOPKGK-UHFFFAOYSA-N 272.352 2.117 0 1 CEAF NC1=N[C@H](CCc2ccccc2)N(c2ccccc2)C(N)=N1 45192901 OYRAUPVIAYGQDS-HNNXBMFYSA-N 293.374 2.095 0 1 CEAF NC(=O)c1ccc(NCCc2ccccc2)c2cncnc12 143778649 CTUYBVHSQPUJPV-UHFFFAOYSA-N 292.342 2.383 0 1 CEAF CN(C)C(=O)OCC[C@@H](COCc1ccccc1)N(C)C 473248203 LQCPFWLAQSKAJV-HNNXBMFYSA-N 294.395 2.222 0 1 CEAF Cc1cnc2[nH]c(-c3c(N)cccc3C(=O)O)nc2c1 587249238 FOPOPRLKYFERGD-UHFFFAOYSA-N 268.276 2.214 0 1 CEAF COc1ccc2nc(-c3ccc(F)c(OC)c3N)[nH]c2n1 587133663 YKLDTDVVEKORSP-UHFFFAOYSA-N 288.282 2.363 0 1 CEAF CC(=O)[C@H](c1ccccc1)c1ccc2c(O)nc(O)nc2n1 587561901 WDHNANDYLGLCQC-CYBMUJFWSA-N 295.298 2.157 0 1 CEAF O=C1[C@H]2CC=C[C@H]1C[C@@H](c1nc3ccnc(O)c3[nH]1)C2 586888174 WSEXERHDUKNMOZ-LPEHRKFASA-N 269.304 2.302 0 1 CEAF COc1cc2[nH]c(-c3ccc(CO)cc3)nc2cn1 586895646 RJVVHZWQRXIWJT-UHFFFAOYSA-N 255.277 2.126 0 1 CEAF CCOC(=O)c1ccc2nc([C@H](N)[C@H](C)F)[nH]c2c1 587126059 VKHDQZIRIRPBSM-WRWORJQWSA-N 265.288 2.097 0 1 CEAF FC(F)(F)COc1cc(-c2nc3cnncc3[nH]2)ccn1 587092629 XOHLLSOMEZUMMF-UHFFFAOYSA-N 295.224 2.356 0 1 CEAF COC(=O)[C@@H]1Cc2nc3cccc4c3c(c2C1)CC4 587214542 RXZURNUQMOICGF-JTQLQIEISA-N 253.301 2.221 0 1 CEAF Oc1ccc2c(c1)[C@H](c1ncnn1C1CCCC1)NCC2 963350377 BDJRKLDPILFGDM-OAHLLOKOSA-N 284.363 2.334 0 1 CEAF Cc1ccc2c3c1N(CC31CC1)[C@]21CC(=O)NC1(C)C 963729620 JTAYAYSWXZEKJU-QGZVFWFLSA-N 268.360 2.354 0 1 CEAF Cc1c(-c2ccnc(F)c2)ccc2c1CCNC2=O 1857619601 GVEZCJBMGMKGGA-UHFFFAOYSA-N 256.280 2.482 0 1 CEAF COc1cccc(NC(=O)[C@@H]2C(=O)N(C)c3ccccc32)c1 5175754 LJUBCQLAFDJLJG-OAHLLOKOSA-N 296.326 2.394 0 1 CEAF COc1ccccc1C[C@@]1(O)OC(=O)c2ccccc21 5540915 DCCBAYGSMQZONB-MRXNPFEDSA-N 270.284 2.253 0 1 CEAF CCOC(=O)Nc1nn(C)/c(=N/Cc2ccccc2)s1 1654011 OMRSRBCUZUIUCC-OWBHPGMISA-N 292.364 2.151 0 1 CEAF O=C(O)CCc1nc(O)c2cc3c(cc2n1)CCCC3 1857748291 FITNDIYKTPRSKD-UHFFFAOYSA-N 272.304 2.231 0 1 CEAF CC[C@@H](C)NC(=O)[C@H]1CCC(=O)N1CCc1ccccc1 220324 XEVOPFSBTAEWDL-UKRRQHHQSA-N 288.391 2.135 0 3 CEAF c1cc2occc2c(NC2=NC[C@@]3(CN4CCC3CC4)O2)n1 114085982 IMMCHFLTBDORJH-INIZCTEOSA-N 298.346 2.090 0 1 CEAF CCOc1ccc(-c2nnc3ccncc3n2)cc1 26502814 VQLHQAWJTBFBDQ-UHFFFAOYSA-N 252.277 2.486 0 1 CEAF CCOC(=O)/C=C/c1cc(=O)n(C)nc1-c1ccccc1 28825763 CZOVVRJFKFIAHX-MDZDMXLPSA-N 284.315 2.024 0 1 CEAF CO[C@H](C[C@H](O)[C@H](C)C(=O)O)C(C)=Cc1csc(C)n1 2356508799 QKYGZBTYBVYKRC-TVYUQYBPSA-N 299.392 2.342 0 1 CEAF CC1(C)CC[C@H](O)[C@@](C)(O)[C@]12CC=C(CO)CC2 2356509398 NRESOMIXBWWFID-CFVMTHIKSA-N 254.370 2.007 0 1 CEAF C[C@H](O)CC[C@@H]1[C@@H]2C[C@@H]3[C@H](C[C@]21C)OC(=O)[C@H]3C 2356539336 KOPULWGQPWTCEP-DBRCMHOMSA-N 252.354 2.371 0 1 CEAF CC1=CC(=C(Br)Br)OC1=O 29038913 FOBOIEIIDMDQPN-UHFFFAOYSA-N 267.904 2.448 0 1 CEAF C[C@H](C1CC1)n1[nH]cc2nc(-c3nccn3C)nc1-2 71937182 GOGDRGSSDCWCKL-MRVPVSSYSA-N 256.313 2.083 0 1 CEAF CC(C)Cc1ccc([C@H](C)C(=O)N2C(=O)CNC2=O)cc1 1911573274 MAVDTEGWOUCGLF-NSHDSACASA-N 288.347 2.067 0 1 CEAF CN1C[C@H]2C[C@@H]1CN2c1ccc(-c2ccccc2)nn1 49116604 GJYSEBOVCLZXAI-ZIAGYGMSSA-N 266.348 2.036 0 1 CEAF Nc1ccnc2[nH]c(C3(c4ccc(O)cc4)CC3)nc12 586898787 OJXPIJLFNYWUGM-UHFFFAOYSA-N 266.304 2.326 0 1 CEAF COc1cc2c3c(c1)O[C@]1(C[C@@H](C)[C@@H](C)C1=O)[C@@H](C2)C3=O 587447495 SJZSBBAKOGKSED-MPDCUQTBSA-N 286.327 2.426 0 1 CEAF Oc1nccc2nc([C@H]3C[C@@H](O)c4ccccc43)[nH]c12 586900258 BBXVASMKCOEJDU-CMPLNLGQSA-N 267.288 2.233 0 1 CEAF Cc1c(-c2nc3c[nH]c(=N)cc3[nH]2)oc2c1[C@@H](O)CCC2 586904712 YOXJGLQIRNLEJZ-JTQLQIEISA-N 284.319 2.309 0 1 CEAF COc1cncc2nc([C@@]3(N)C[C@@H]3c3ccccc3F)[nH]c12 587158966 ZGQRJAMLDLBBOL-QLJPJBMISA-N 298.321 2.447 0 1 CEAF COC(=O)c1ccc2nc(COC(F)(F)F)[nH]c2c1 587125334 RTQISQDQZSEABG-UHFFFAOYSA-N 274.198 2.386 0 1 CEAF COc1c2ccoc2nc2c(O)c3c(cc12)OCO3 15222462 WFLQGCBJYHHQAE-UHFFFAOYSA-N 259.217 2.424 0 1 CEAF Nc1ncc([S@@](=O)c2cccc3cccnc23)s1 21581 MEYRJIFCNQGYRY-GOSISDBHSA-N 275.358 2.440 0 1 CEAF COc1ccc([C@H]2COc3cc(O)ccc3C2=O)c(O)c1 895380 WQCJOKYOIJVEFN-CYBMUJFWSA-N 286.283 2.465 0 1 CEAF endogenous,in-man CCSc1nsnc1[C@H]1CN2CCC[C@H]1C2 3805743 MHCPBZXRJZKIQK-IUCAKERBSA-N 255.412 2.459 0 1 CEAF CC(C)CNC1=C[C@@H]2C(C(F)(F)F)=CC(=O)N[C@@H]2C=C1 101108615 ZWOKYTPPSINULB-ZYHUDNBSSA-N 286.297 2.289 0 1 CEAF CCS(=O)(=O)NC1[C@@H]2CC[C@@H]1Cc1ccccc1C2 101027723 ASBCHZXIXQYRRH-ZIAGYGMSSA-N 279.405 2.119 0 1 CEAF Cc1ccc(O)c(C(=O)NC2C[C@@H]3CC[C@@H](C2)N3C)c1 101213269 ZFMGPKDHTZYUQZ-STQMWFEESA-N 274.364 2.056 0 1 CEAF COC(=O)C1=C(c2cccc(Cl)c2)[C@H]2CC[C@H]1N2 101097421 QWJBNDKIQHTZLV-GHMZBOCLSA-N 263.724 2.401 0 1 CEAF Cc1nn(C)c2c1N=C(Cc1ccccc1)N1C[C@H](C)N=C21 100926497 IRCODRXYCBKNLL-NSHDSACASA-N 293.374 2.466 0 1 CEAF Cc1cc2n[nH]c(=O)n2c2cc(-c3cc[nH]c3)ccc12 58582774 VRNWPXZMRNCCLD-UHFFFAOYSA-N 264.288 2.479 0 1 CEAF O=C(O[C@H]1CN2CCC1CC2)c1c[nH]c2ccccc12 26957280 VUADLQGWANQBFT-HNNXBMFYSA-N 270.332 2.419 0 1 CEAF NC1=N[C@@H](CCC2(c3ccc(F)cc3F)CC2)CO1 117246853 AJQUDOGDCBCJQP-JTQLQIEISA-N 266.291 2.490 0 1 CEAF CC(C)[C@]1(O)C[C@H]2[C@@](C)(CCC[C@@]2(C)O)C[C@@H]1O 2356601167 MHKITYMDDXOTNX-BTFPBAQTSA-N 256.386 2.086 0 1 CEAF O=C1COc2cc(NCc3ccc4c(c3)OCO4)ccc2N1 45496339 CFNQICZFGDSTBG-UHFFFAOYSA-N 298.298 2.358 0 1 CEAF CC(C)[C@H]1[C@@H]2[C@H]3CC(=O)[C@](C)(O)[C@@H]2O[C@@H]1C[C@H]3C 238779566 SOJVGLKHHNHQNW-LOFFSQHTSA-N 252.354 2.022 0 1 CEAF COc1cc2nc([C@H]3CSCC(=O)N3)[nH]c2cc1Cl 587044126 PDUGEXLGRNTGFB-SECBINFHSA-N 297.767 2.129 0 1 CEAF COc1cc2c3c(c1)O[C@@]1(C(=O)CC[C@@H]1C)[C@@H](C2)C3=O 587446908 HVZSJFHEHQVBCB-LFZOIZTFSA-N 272.300 2.180 0 1 CEAF O=Cc1ccc(OCCc2nc3ccc(CO)cc3[nH]2)cc1 587566471 NXBHPVKTXXXDRO-UHFFFAOYSA-N 296.326 2.489 0 1 CEAF O[C@@H](c1nc2ccc(Cl)nc2[nH]1)C1CCOCC1 586914127 UAYDDPXZQXNHLN-SNVBAGLBSA-N 267.716 2.071 0 1 CEAF N=c1[nH]ccc2[nH]c(C3=Cc4cccc(O)c4OC3)nc12 586908685 QFNVUYAQFWYONY-UHFFFAOYSA-N 280.287 2.009 0 1 CEAF Cc1nc2[nH]c([C@@H]3O[C@H]3C)nc2cc1Br 586918819 PXIOOIOGHVIGGU-YLWLKBPMSA-N 268.114 2.489 0 1 CEAF COc1cc2c3c(c1)O[C@H](c1ccncc1O)[C@@H](C2)C3=O 587436343 ODXQBXXJUCDXRE-MEDUHNTESA-N 283.283 2.285 0 1 CEAF Oc1nc(O)c2nc(-c3ccc(OC4CCC4)cc3)[nH]c2n1 587950710 FIOGANYFUOSJKS-UHFFFAOYSA-N 298.302 2.362 0 1 CEAF COC(=O)C1([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)CC1 587401348 WMAOSBIZWDMCFW-HNNXBMFYSA-N 289.331 2.254 0 1 CEAF C/C(N)=C/[C@]1(C)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962714894 RPGGGJYZYQQUNG-YOHTUHHASA-N 298.308 2.410 0 1 CEAF Cc1cccc(CN2[C@@H]3[C@@H]4[C@H]5[C@@H]6C[C@@H]7[C@H]5[C@@H]4[C@@]2(O)[C@H]7[C@@H]63)c1 169295647 WNZTZQOHCVVVDM-RCIOEBCBSA-N 279.383 2.256 0 1 CEAF CC[C@H](C)Sc1cccc(OS(C)(=O)=O)n1 103179408 PUAYDVGAHOFFIU-QMMMGPOBSA-N 261.368 2.311 0 1 CEAF O[C@@]12[C@H]3[C@H]4C[C@@H]5[C@@H]6[C@H]4[C@@H]1[C@H]6[C@@H]([C@@H]35)N2Cc1ccc(F)cc1 101668978 ZNCNRWUMNFNHSO-PXWPQYHUSA-N 283.346 2.086 0 1 CEAF COC(=O)[C@@H]1[C@@H](c2ccc(O)cc2)C[C@@H]2CC[C@@H]1N2C 100739513 DBKSJEOGUWQRMX-PMOUVXMZSA-N 275.348 2.132 0 1 CEAF CC(C)c1n[nH]c2c(N[C@H]3CCCC[C@@H]3N)ncnc12 72108876 BWBUYVQHCZMJLO-UWVGGRQHSA-N 274.372 2.158 0 1 CEAF COC(=O)CCCCCn1sc(Cl)cc1=O 40828683 INYRXSOKQIQGSK-UHFFFAOYSA-N 263.746 2.297 0 1 CEAF Fc1ccccc1-c1cn([C@H]2CN3CCC2CC3)nn1 143636117 WRCUUOXERDRINO-HNNXBMFYSA-N 272.327 2.351 0 1 CEAF O=S1(=O)N=C(NC2CCCCC2)OC2(CCC2)C12CC2 96273935 ZYKRZVQRCTWXSX-UHFFFAOYSA-N 298.408 2.080 0 1 CEAF COc1cc2ccnc3c2c(c1O)C1(CCC(O)CC1)C3=O 238738954 PVSLVACXLPWONC-UHFFFAOYSA-N 299.326 2.318 0 1 CEAF CC1=C[C@]2(O)[C@@H]3C(=O)O[C@H]1[C@]3(C)CCCC2(C)C 238748147 NCAPAMNMHXJNOD-FKGLVLAHSA-N 250.338 2.435 0 1 CEAF C[C@]1(O)OC(=O)C2=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 254193985 VPLCSAFVXNMYMZ-KGYLOROJSA-N 292.375 2.146 0 1 CEAF COC(=O)c1cc(Cl)c2[nH]c([C@@H](N)[C@@H](C)F)nc2c1 587125199 RPCNHTQNRMZCAS-ANLVUFKYSA-N 285.706 2.361 0 1 CEAF C=C(NC(C)=O)c1nc2cc(C(F)(F)F)ncc2[nH]1 587202636 FTHOZSBTRWGHFB-UHFFFAOYSA-N 270.214 2.084 0 1 CEAF CN(C)S(=O)(=O)c1ccc2nc(C=C3CCC3)[nH]c2c1 587964911 JEJHGMJXGUHCMV-UHFFFAOYSA-N 291.376 2.381 0 1 CEAF CC(C)(C)c1cccc2nc([C@@]3(N)CCOC3)[nH]c12 587248486 QYTJPSZIOUYUIX-OAHLLOKOSA-N 259.353 2.435 0 1 CEAF CC(=O)Nc1ccc(-n2sc3ncccc3c2=O)cc1 13738539 SHJVLILYDCDRQP-UHFFFAOYSA-N 285.328 2.406 0 1 CEAF CC(C)[C@@]1(O)C(=O)C[C@H](C)[C@@]12CC[C@@H](C)C(=O)C2 14442511 LSSIJCQOMTUIIN-FDRIWYBQSA-N 252.354 2.358 0 1 CEAF endogenous,in-man N=C(N)Nc1ccc(Oc2cccc(NC(=N)N)c2)cc1 169331209 OOYWQELGOLRCSL-UHFFFAOYSA-N 284.323 2.090 0 1 CEAF COC(=O)c1cc(-c2cccs2)c(=O)n2c1CCC2 203461260 YMOXBUWYKZVBAP-UHFFFAOYSA-N 275.329 2.310 0 3 CEAF Cn1cc([C@@H](O)C[C@H]2c3ccccc3-c3cncn32)cn1 1857594936 KUHGUTNXTCZBIA-HOCLYGCPSA-N 280.331 2.310 0 1 CEAF CCCCOc1ccccc1-c1ncc(C(=O)O)c(=O)[nH]1 39243774 FRBBHRIEGGPXPK-UHFFFAOYSA-N 288.303 2.314 0 1 CEAF OC1CCC2(CC1)C[C@@H]1NCCc3cc4c(c2c31)OCO4 6091515 KWWQMZNQWSVKHN-JKGQDXBKSA-N 287.359 2.179 0 1 CEAF O=C1NN=C[C@@H]2c3cc(OCc4ccccc4)ccc3N[C@@H]12 28820166 RJZNWBRMWNTBEA-GDBMZVCRSA-N 293.326 2.259 0 1 CEAF NC(=O)N(O)Cc1ccc(Oc2ccc(F)cc2)o1 29572083 DUHDQGOAUQGJPM-UHFFFAOYSA-N 266.228 2.481 0 1 CEAF CSC1=NC(=O)[C@]2(CC(C)(C)Oc3ccc(F)cc32)N1 29309200 UJDVBAOVGWHYFU-CQSZACIVSA-N 294.351 2.431 0 1 CEAF CCCCCCn1cnc2c(S)nc(N)nc21 29483924 YOUQAHJHMLITTP-UHFFFAOYSA-N 251.359 2.278 0 1 CEAF CC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)O)C[C@@H]1C(C)C 2356525293 MORNLBKXSWESOG-MELADBBJSA-N 267.369 2.452 0 1 CEAF C[S@](=O)c1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2 26576109 PSRFZVMHJDITLA-OAQYLSRUSA-N 298.367 2.214 0 1 CEAF CCOP(=O)(Cc1cnc(C)c(O)c1CO)OCC 27656426 GVRBXFIUXXKPJX-UHFFFAOYSA-N 289.268 2.354 0 1 CEAF 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2.383 0 1 CEAF CC1=C(C(=O)OC(C)C)[C@H](C2CCCC2)NC(=O)N1 1772578150 ZKEYIHLZYSTOET-LBPRGKRZSA-N 266.341 2.084 0 1 CEAF CN(C=O)c1ccccc1-c1cc2c(cc1CO)OCO2 14557425 MPGVLMVPTLCKJN-UHFFFAOYSA-N 285.299 2.167 0 1 CEAF CC[C@@H](OC[n+]1ccn(C)c1CN=O)C(C)(C)C 169713001 LKHSGYREDJLIPU-LLVKDONJSA-N 254.354 2.378 0 1 CEAF CCCN1CC[C@H](c2cccc(S(C)(=O)=O)c2)C1 26496921 RJYDYJIGFDPBRL-ZDUSSCGKSA-N 267.394 2.289 0 1 CEAF in-vivo CC[C@H](C)CN1CCN(C[C@H](C)CC)C[C@@H]1C1=NCCN1 29343245 FHNPEDBTALQYTO-OWCLPIDISA-N 294.487 2.067 0 1 CEAF CN1c2c(Cl)cc(Cl)cc2C[C@H]1C1=NCCN1 29340102 ZTOGAQRDWLUFPP-JTQLQIEISA-N 270.163 2.356 0 1 CEAF CN(C)C(=O)Oc1cccc([C@@H](O)CNC(C)(C)C)c1 144864093 UFIFVGYQSOMULZ-ZDUSSCGKSA-N 280.368 2.169 0 1 CEAF CN1CCN2C(=O)c3c(cccc3C(F)(F)F)[C@@H]2C1 34472685 QSBTVNVZICWCIZ-JTQLQIEISA-N 270.254 2.148 0 1 CEAF Nc1nc(OCCC2CCCCC2)nc2[nH]cnc12 45261355 UTOUNNJUBXJGKU-UHFFFAOYSA-N 261.329 2.284 0 1 CEAF O=C1S/C(=C\CCc2ccccc2)C(=O)N1CCO 82149702 IIZLSUNGYHBCDA-WQLSENKSSA-N 277.345 2.191 0 1 CEAF O=C(O)c1cccc(-c2ccccc2O)c1C(=O)O 45254758 KBIMQIZYSJKMFU-UHFFFAOYSA-N 258.229 2.456 0 1 CEAF COc1ccc(C)cc1C(=O)CCc1nc2ncc[nH]c-2n1 587786602 IXZQEAGPJMJFMN-UHFFFAOYSA-N 296.330 2.437 0 1 CEAF CCCc1sc(=N)[nH]c1-c1nc2cncc(OC)c2[nH]1 587013137 IKKIPSZZHAIJFZ-UHFFFAOYSA-N 289.364 2.455 0 1 CEAF CCNC(=O)CCc1nc2ccc3ncccc3c2[nH]1 587230044 FVGSHDFFOMLWQE-UHFFFAOYSA-N 268.320 2.180 0 1 CEAF CN(C)[C@@H](c1ccc(F)cc1)c1nc2cc(=N)[nH]cc2[nH]1 587164353 TVCFYDBVGCRFNK-AWEZNQCLSA-N 285.326 2.161 0 1 CEAF N=c1cc2nc(/C=C\c3ccccc3C(=O)O)[nH]c2c[nH]1 586879663 MKOAKZZNRIWWSL-WAYWQWQTSA-N 280.287 2.239 0 1 CEAF NC(=O)c1c(-c2ccc3scnc3c2)nn2c1NCCC2 1857603562 KTZCJCXTRKVNRN-UHFFFAOYSA-N 299.359 2.074 0 1 CEAF C[C@@H]1Cc2nc(N)[nH]c(=O)c2-c2cc(Cl)ccc21 13832451 YPAWQKKOSJEAHA-ZCFIWIBFSA-N 261.712 2.332 0 1 CEAF CCN(CC)CCOc1ccccc1OC[C@H](C)O 27873250 LFWCPYWAFBRTTK-ZDUSSCGKSA-N 267.369 2.167 0 1 CEAF CC[C@@H](C)[C@@H](CO)NC(=O)c1c(C(C)(C)C)noc1C 775743 WIPDBSPEBRZITA-MWLCHTKSSA-N 282.384 2.417 0 1 CEAF COC(=O)[C@@]1(O)CC[C@H]2C(=C(C)C)CC[C@@]23CO[C@H]1C3 2356400014 NIRLSXGBOHJZGH-WMHQRMGPSA-N 280.364 2.206 0 1 CEAF CC(C)NC1=C[C@@H]2NC(=O)C=C(C(F)(F)F)[C@@H]2C=C1 101426596 DSFOSETVQOUXLU-ONGXEEELSA-N 272.270 2.041 0 1 CEAF CC[C@@H](C(N)=O)N1C[C@@H](CCCc2ccccc2)CC1=O 114097246 IUGMWDRZYAPZDK-GJZGRUSLSA-N 288.391 2.122 0 1 CEAF Nc1nc(C(=O)Nc2ccccc2)c2ccccc2n1 28862032 FXATZDLBKVHWOG-UHFFFAOYSA-N 264.288 2.464 0 1 CEAF in-vivo CN1C(=O)CN(Cc2ccccc2)C(=O)c2ccccc21 28818458 GIAROSYEYZDOBC-UHFFFAOYSA-N 280.327 2.305 0 1 CEAF C[C@]1(O)CC[C@H]2[C@](C)(CCC[C@@]2(C)CO)[C@H]1CCO 2356529659 OSLJXGPVHCLGHU-OWYFMNJBSA-N 270.413 2.335 0 1 CEAF C[C@H](CCCC=CC[C@@H](O)C=CC=CC(=O)O)OC=O 2356722154 ZHWAJMLDYDGIET-ZIAGYGMSSA-N 282.336 2.222 0 1 CEAF CCOC(=O)c1cc(CCCC[C@@H]2CCC(=O)O2)on1 40428781 KBXBOGMRUWTMRH-SNVBAGLBSA-N 281.308 2.270 0 1 CEAF CCN(CC)C(=N)NC(=N)Nc1ccc(F)c(F)c1 1911575690 BNDQTORLBWLNJN-UHFFFAOYSA-N 269.299 2.178 0 1 CEAF C[C@@]1(CO)CCC[C@]23CO[C@@H]4OCC(=CC[C@@H]21)[C@H]43 86028128 VNQZAZXRYYZGBO-MRLBHPIUSA-N 250.338 2.104 0 1 CEAF in-man CC(=O)Nc1cccc(Cc2nc3ccnc(O)c3[nH]2)c1 587242777 RIWBQPSEMNBQMA-UHFFFAOYSA-N 282.303 2.213 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccn(C)n1)O2 587391217 LNUJBMFUBXXFQV-OAHLLOKOSA-N 271.320 2.191 0 1 CEAF Fc1cc(Br)cnc1-c1nc2cnncc2[nH]1 587156963 DTUDGZPPIRUTLD-UHFFFAOYSA-N 294.087 2.317 0 1 CEAF CCC1([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)COC1 587455273 LFHJVOWFBYPUSJ-ABAIWWIYSA-N 274.316 2.238 0 1 CEAF CCOCCOCc1nc2ccc(C(C)=O)cc2[nH]1 587778578 NLSVKUJIHKKSGQ-UHFFFAOYSA-N 262.309 2.319 0 1 CEAF Cc1c(F)ccc2c1[C@@H](c1cc[n+]([O-])cc1)NCC2 962090116 GRWRXZIPWYEKER-OAHLLOKOSA-N 258.296 2.003 0 1 CEAF CCCCNc1nc(N)nc(C)c1CCCN(C)C 1772625398 MUYJMSPDCDNDNQ-UHFFFAOYSA-N 265.405 2.073 0 1 CEAF O=C(OC[C@@H]1[C@H](O)CCN2CCCC[C@H]12)c1ccccc1 14450019 GPGRTALYVPJSHH-ARFHVFGLSA-N 289.375 2.079 0 1 CEAF CN1CCO[C@@](O)(c2ccc(-c3ccccc3)cc2)C1 27707440 MITKQGURPOQWJF-QGZVFWFLSA-N 269.344 2.461 0 1 CEAF CCO[P@](=O)(O)C(=O)Oc1ccc(OC)cc1 3653701 JVECOQZCHMGFPX-UHFFFAOYSA-N 260.182 2.416 0 1 CEAF Cc1ccc(NCN2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@H]3C2=O)cc1 101650336 VWJPNUBIMLXYKY-GBOPCIDUSA-N 282.343 2.172 0 1 CEAF CCCC1=C[C@H]2C(C(F)(F)F)=CC(=O)N[C@H]2C=C1N 101438442 YCKQGVTZZCFLMX-KWQFWETISA-N 272.270 2.172 0 1 CEAF CC(C)[C@]1(O)C=C2[C@H](CC[C@@]2(C)O)[C@](C)(O)CC1 2356464734 AWHFDICMLWAOHN-ZGKBOVNRSA-N 254.370 2.006 0 1 CEAF CC(C)=CC[C@H](O)C(C)=CCC[C@@]1(C)OC(=O)C[C@@H]1O 2356510805 MHJUERMCLHZDTI-OFQRWUPVSA-N 282.380 2.497 0 1 CEAF CC(C)c1nc(C[C@H](N)C(=O)O)cn1Cc1ccccc1 29409788 YUIIVTFNKATOEN-AWEZNQCLSA-N 287.363 2.009 0 1 CEAF C[C@@H](CC1CCCCC1)OC(=O)[C@H]1CCN1C#N 28351009 BEMWXCUECCHZDO-WCQYABFASA-N 250.342 2.444 0 1 CEAF O=C1CCN(C(=O)Nc2cc(Cl)ccc2C(=O)O)CC1 66167162 OEDPIDGOCKYMMY-UHFFFAOYSA-N 296.710 2.235 0 1 CEAF CC(C)(O)C1=CC[C@](C)(O)[C@@H]2CC[C@@](C)(O)[C@H]2C1 2356737088 SEBVZSBGRGYWSJ-PAPYEOQZSA-N 254.370 2.006 0 1 CEAF C=CC=C[C@@H]1OC[C@H](CCC(=O)OCCCC)[C@@H]1O 2356868168 WYYLJWBCCQEOQG-YDHLFZDLSA-N 268.353 2.228 0 1 CEAF Cc1ccccc1Cc1ncc2c(n1)CCNCC2 71340434 DICIIRRAADPBNB-UHFFFAOYSA-N 253.349 2.064 0 1 CEAF O=C1C[C@@]2(CO1)CSC(=S)N2c1ccccc1 71420779 MIVUXASDLXZRAM-GFCCVEGCSA-N 265.359 2.210 0 1 CEAF CNc1nc(N2CCN(C)CC2)nc2ccc(Cl)cc12 45495408 GNITVWLUINGTBR-UHFFFAOYSA-N 291.786 2.077 0 1 CEAF CO[C@H](C(=O)c1ccc(O)cc1O)c1ccc(O)cc1 95099485 CAJGWLYVMSYVPV-HNNXBMFYSA-N 274.272 2.374 0 1 CEAF biogenic,in-vitro Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCNC[C@@H]1F 95572044 LLIVYAMDALVWBN-CMPLNLGQSA-N 273.315 2.094 0 1 CEAF COc1ncccc1-c1cccc2c1CC(=O)[C@H](N)CC2 473085515 XGFYGCAXDOVMCM-OAHLLOKOSA-N 282.343 2.142 0 1 CEAF CCCc1c(O)ccc2c1O[C@@H](c1nncn1C)CC2=O 587471811 VLNNITCPLLOTKC-CYBMUJFWSA-N 287.319 2.180 0 1 CEAF Cc1cnc2[nH]c(-c3ccc(CC(=O)O)c(N)c3)nc2c1 587248844 ADGOWNPFSMFBGD-UHFFFAOYSA-N 282.303 2.143 0 1 CEAF Oc1nncc2nc([C@@H]3C[C@@]34CCc3ccccc34)[nH]c12 586886789 GSTNTXZQZVXTRT-MEDUHNTESA-N 278.315 2.430 0 1 CEAF N=C(N)c1ccc2nc(-c3cccc(CO)c3)[nH]c2c1 586895388 YONZHXNBKUJNOK-UHFFFAOYSA-N 266.304 2.006 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@H]1CCCO1)O2 587407022 GWYKNKIRTGRZIV-HIFRSBDPSA-N 261.321 2.480 0 1 CEAF Cc1cc2c(O)nc(O)nc2nc1-c1cccc(O)c1 587560364 GSDOUCOZPAESEU-UHFFFAOYSA-N 269.260 2.117 0 1 CEAF Cc1ccccc1C(C)(C)c1nc2c[nH]c(=N)[nH]c-2n1 587955650 RZJWNVVWZCHRHI-UHFFFAOYSA-N 267.336 2.351 0 1 CEAF CCCc1sc(=N)[nH]c1-c1nc2ccnc(O)c2[nH]1 587012313 AGWDZCDEOCMAEQ-UHFFFAOYSA-N 275.337 2.152 0 1 CEAF O=C(O)c1cnc(-c2cc3c4c(cccc4n2)CC3)cn1 587212084 LEPFQNXAGWDHRB-UHFFFAOYSA-N 277.283 2.489 0 1 CEAF CC1=C[C@@H]2Cc3nc(O)ccc3[C@@]3(C1)NCC(C)=C23 29327569 MDYWLSCGOQSWTQ-BDJLRTHQSA-N 254.333 2.425 0 1 CEAF COCCNC(=O)c1cc(-c2ccccc2)sc1N 103057260 QOTMPSXFERGPKP-UHFFFAOYSA-N 276.361 2.374 0 3 CEAF Cc1[nH]n2c(=O)c3c(nc2c1-c1ccccc1)CCC3 100447009 QOOXAFHBVWFPGJ-UHFFFAOYSA-N 265.316 2.487 0 3 CEAF Oc1cc(O)cc(-c2cn(-c3ccc4c(c3)OCO4)nn2)c1 28568323 PHIKIZPEHSAOLP-UHFFFAOYSA-N 297.270 2.074 0 1 CEAF Cc1ccc(N)c(C(=O)NCC[C@@H](C)n2ccnc2)c1 26390675 RGTMSTOXKOBHBO-GFCCVEGCSA-N 272.352 2.155 0 1 CEAF CCc1cc(O)n2nc(NCc3ccccc3F)nc2n1 21785394 OUDMYHXVWPWKAJ-UHFFFAOYSA-N 287.298 2.144 0 1 CEAF CCCN(CCC)CCc1ccc(O)c2[nH]c(=O)oc12 34077131 WLGWKBINZOXFGO-UHFFFAOYSA-N 278.352 2.491 0 1 CEAF CCc1nc(C(=O)OCCCCN(C)C)cs1 82075067 VONBOHNTFNHFKF-UHFFFAOYSA-N 256.371 2.204 0 1 CEAF O=S(=O)(O)CCCCCCN(Cl)Cl 40901346 GQJGSAOALSVTMQ-UHFFFAOYSA-N 250.147 2.044 0 1 CEAF Cc1nn(-c2ccc(Cl)cc2)cc1-c1nnn[nH]1 96938405 QKDSTAOKAYAVHZ-UHFFFAOYSA-N 260.688 2.014 0 1 CEAF COc1ccc(C[C@H](O)[C@@H](O)Cc2ccccc2)cc1 95560259 AAHDDCQTUNLWHZ-IRXDYDNUSA-N 272.344 2.202 0 1 CEAF c1ccc(CCN[C@@H]2[C@H]3[C@@H]4C[C@@H]5[C@@H]6C[C@@H]([C@@H]3[C@@H]64)[C@H]25)nc1 261093139 DUZKXKAAUHDBQA-VMVGGSQPSA-N 266.388 2.360 0 1 CEAF Nc1cc(C(=O)O)cc(-c2nc3cc(F)cnc3[nH]2)c1 587249976 VCGNCRFKTKKVAF-UHFFFAOYSA-N 272.239 2.044 0 1 CEAF NC1CCC(c2nc3cc4c(cc3[nH]2)OCO4)CC1 587256866 RROKQHKOSWQHHP-UHFFFAOYSA-N 259.309 2.277 0 1 CEAF COc1cc(-c2nc3cc(=N)[nH]cc3[nH]2)cc(Cl)c1O 587046359 PHSZELXCUJMNLS-UHFFFAOYSA-N 290.710 2.405 0 1 CEAF Cc1cc2nc(CC(=O)N(C)C)[nH]c2cc1Br 587197222 MFXXZNWJWFZNQB-UHFFFAOYSA-N 296.168 2.265 0 1 CEAF O=C1CCC[C@@H](c2nc3ccc(-n4cnnn4)cc3[nH]2)CC1 586886319 PANBKRNCELUIBI-SNVBAGLBSA-N 296.334 2.155 0 1 CEAF C[C@@H]1CC=CC[C@H]1c1nc2ccc(S(N)(=O)=O)cc2[nH]1 587969895 BHIASJDEUKSWOF-MWLCHTKSSA-N 291.376 2.280 0 1 CEAF N=c1[nH]ccc2nc(/C=C/c3ccc(N)cc3)[nH]c12 587252592 ZYAHNGJZVXGZIA-ZZXKWVIFSA-N 251.293 2.123 0 1 CEAF CN(C)C(=O)c1ccc2nc(COC(F)(F)F)[nH]c2c1 587122161 AJPLTSSUWINBJF-UHFFFAOYSA-N 287.241 2.301 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C(=O)O)(c1ccco1)O2 587413171 QKBSAVAMNBHGLI-OAHLLOKOSA-N 287.271 2.116 0 1 CEAF Cc1ocnc1C(=O)N1CC[C@@H](O)c2ccccc2C1 97049557 WKSIJWKYEOPKRC-CYBMUJFWSA-N 272.304 2.063 0 1 CEAF CN1CCc2cn(C)nc2[C@H]1c1cccn1-c1ccccn1 963955590 QODSGLZZKYUVQO-QGZVFWFLSA-N 293.374 2.183 0 1 CEAF C[C@@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(c34)[C@@H]2[C@@H]1O 15219699 JUXRVSRUBIFVKE-LFIODWAZSA-N 256.349 2.119 0 1 CEAF endogenous,in-man Cc1c(-c2nc[nH]c3nccc2-3)nnn1CC1CCC1 1857594343 CUKACBQTMNQTFV-UHFFFAOYSA-N 268.324 2.277 0 1 CEAF O=C1O[C@H](OC(=O)c2ccco2)C(Cl)=C1Cl 4152420 KBIGIPJYTYGGQD-VIFPVBQESA-N 263.032 2.009 0 1 CEAF CN1C(=O)/C(=C/c2c[nH]c3ccccc23)N(C)C1=O 111676530 WUQMPTDEQHJERM-GHXNOFRVSA-N 255.277 2.033 0 1 CEAF c1cncc(-c2cnc3cnc(-c4cn[nH]c4)cn23)c1 103203490 GQNOBKCEARVQGW-UHFFFAOYSA-N 262.276 2.181 0 1 CEAF C[C@]12C=C3COC(=O)C=C3[C@@H]3OC(=O)[C@](C)(CCC1)[C@@H]32 2356455193 KHNMYKVCFIRKAX-WMHQRMGPSA-N 274.316 2.148 0 1 CEAF Cc1sc(C)c2c(=O)n3cc(C(=O)O)ccc3nc12 27563502 WBCZTZZIFLJILK-UHFFFAOYSA-N 274.301 2.224 0 1 CEAF O=C1c2ccc(O)cc2C(=O)N1c1c(F)cccc1F 28956494 WMDLNNNQWYOGGG-UHFFFAOYSA-N 275.210 2.471 0 1 CEAF COC(=O)C1=C(c2nccs2)C[C@@H]2CC[C@H]1O2 84604717 NBWNRWXBZFXLJY-IONNQARKSA-N 251.307 2.021 0 1 CEAF Nc1sc(-c2ccccc2)cc1C(=O)N1CCNCC1 95603461 RRONWBJQOCELMN-UHFFFAOYSA-N 287.388 2.043 0 3 CEAF COc1ccccc1-c1n[nH]c2ccc(-c3nnn[nH]3)cc12 95307130 HLKOWWSUPTXZCW-UHFFFAOYSA-N 292.302 2.419 0 1 CEAF CN1[C@H]2CC[C@@H]1C[C@H](O[P@](=O)(O)c1ccccc1)C2 263620378 DUXLOXDDMDLSLH-ITGUQSILSA-N 281.292 2.139 0 1 CEAF in-vitro CCOc1ccccc1OCc1nc2cnncc2[nH]1 587780715 ZJYNOFBXGYIUIC-UHFFFAOYSA-N 270.292 2.331 0 1 CEAF Nc1c(-c2nc3cnnc(O)c3[nH]2)ccc2ccccc12 587253923 SYILLNVTYPIXMB-UHFFFAOYSA-N 277.287 2.461 0 1 CEAF Cn1nc(-c2nc3cc(F)cc(F)c3[nH]2)c(F)c1O 587155955 PETLHJPZRMCGJG-UHFFFAOYSA-N 268.198 2.086 0 1 CEAF CC[C@@H]1OCCC[C@H]1c1nc2ccc(-n3cnnn3)cc2[nH]1 586913240 PURZTVBTFMIAQE-RISCZKNCSA-N 298.350 2.211 0 1 CEAF Oc1ncnc2[nH]c(Cc3csc(-c4ccco4)n3)nc12 587017176 IZWJYKKHZXJWLF-UHFFFAOYSA-N 299.315 2.366 0 1 CEAF C[C@@H](F)[C@H](N)c1nc2ccnc(Br)c2[nH]1 587124788 PBOZDDFGFNTBLR-XINAWCOVSA-N 273.109 2.078 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)[C@H]2C=C[C@H]1C[C@H]2C(=O)O 587404419 PZDHAKFKRJLQNY-DKQCNTTFSA-N 299.326 2.188 0 1 CEAF CCS(=O)(=O)NCCCc1nc2cc(C)c(C)cc2[nH]1 586941753 BDZABXPASCDOAM-UHFFFAOYSA-N 295.408 2.052 0 1 CEAF O=S(=O)(c1ccc(F)cc1O)N1CCC2(CCC2)C1 1857551877 QUOYUTYOHITHIO-UHFFFAOYSA-N 285.340 2.096 0 1 CEAF O=C(Nc1ccccc1OC(F)(F)F)P(=O)(O)O 13441071 CAUWQEKUTLXLIG-UHFFFAOYSA-N 285.114 2.295 0 1 CEAF O=C1C[C@@H](c2cc(O)cc(O)c2)Oc2c(O)ccc(O)c21 14728403 ZWSGYOQWLHSPOR-ZDUSSCGKSA-N 288.255 2.216 0 1 CEAF N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1cccc2ccccc12 207114560 ZVRWNKCHASBEDZ-RDJZCZTQSA-N 293.370 2.224 0 1 CEAF in-vitro Cc1onc(C(C)(C)C)c1C(=O)N[C@H]1CCCC[C@H]1O 775569 VHDUZONHHBHJNL-WDEREUQCSA-N 280.368 2.314 0 1 CEAF CCCNC1=C[C@H]2NC(=O)C=C(C(F)(F)F)[C@@H]2C=C1C 101109802 JDJJAMWOVKXUFS-JOYOIKCWSA-N 286.297 2.433 0 1 CEAF Fc1ccc(Cc2noc(CCc3c[nH]cn3)n2)cc1 27987662 PRJALAIRLSHXFQ-UHFFFAOYSA-N 272.283 2.308 0 1 CEAF Cc1c(C)n(C2CCCCC2)c2[nH]c(=O)oc(=O)c12 28011538 WCLSGCKZFWUDHR-UHFFFAOYSA-N 262.309 2.405 0 1 CEAF CCCNC(=O)c1ccc(-c2cc(OC)ccc2N)[nH]1 43074938 LJFHESUVDMFLQV-UHFFFAOYSA-N 273.336 2.412 0 1 CEAF Cc1nc2nc(N3CCN4CCC3CC4)oc2cc1Cl 45387954 PKPRDSSAMMLSLJ-UHFFFAOYSA-N 292.770 2.469 0 1 CEAF Cc1cnc(N2CCC[C@@H]2C)nc1N[C@H]1CCSC1=O 82202079 OTPJWKFFSYZJSO-QWRGUYRKSA-N 292.408 2.218 0 1 CEAF OC[C@H]1C[C@H]2C[C@@H]1[C@@H](n1cnc3c(Cl)ncnc31)C2 49583010 IPRDHFWBVSMCDE-JXUBOQSCSA-N 278.743 2.059 0 1 CEAF Nc1cccc(-c2nc(N3CCOCC3)c3[nH]ccc3n2)c1 49069254 HFMDLESHJZWMPX-UHFFFAOYSA-N 295.346 2.044 0 1 CEAF C[C@H](NC(=O)c1csc2nc[nH]c(=O)c12)c1ccccc1 96933957 WHMGLTBSOSABIH-VIFPVBQESA-N 299.355 2.476 0 1 CEAF COc1cccc2c1[C@H]1C(=N2)C(C)=c2ccncc2=C1C 238774835 XXBVPQFOTLJXEL-INIZCTEOSA-N 276.339 2.315 0 1 CEAF NC1=N[C@@H](CCc2cccc(C(F)(F)F)c2)CO1 149151972 SDSULSADMVWKDZ-JTQLQIEISA-N 258.243 2.352 0 1 CEAF N=C1N[C@@H]2CC[C@@H](NC(=O)c3ccccc3)C[C@H]2CS1 473132768 WGWSESJJAYIMCO-YNEHKIRRSA-N 289.404 2.225 0 1 CEAF COCC(=O)Cc1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587562661 BRRZZELVVBZLKE-UHFFFAOYSA-N 290.216 2.479 0 1 CEAF Nc1cccc(C(=O)O)c1-c1nc2ccc(C(=O)O)cc2[nH]1 587248313 MJVWUSHHRHSWIS-UHFFFAOYSA-N 297.270 2.209 0 1 CEAF O=C(O)c1cc(F)cc2nc(C[S@](=O)CC3CC3)[nH]c12 586958992 KVFUNMZSANDSPM-HXUWFJFHSA-N 296.323 2.059 0 1 CEAF N=c1[nH]ccc2nc([C@@H](O)c3ccccc3Cl)[nH]c12 587058854 JTKZWMYVIAZXSL-NSHDSACASA-N 274.711 2.106 0 1 CEAF COc1cc2c3c(c1)O[C@H](c1cc(C)cnc1N)[C@@H](C2)C3=O 587434511 WUPINNCPEXDMNQ-ZBEGNZNMSA-N 296.326 2.470 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C(=O)O)(C(C)(C)C)O2 587409752 WKLNIKNECWHBNZ-OAHLLOKOSA-N 277.320 2.412 0 1 CEAF O=C1C[C@H]2c3c(nc4cccc5c4c3CC5)C[C@@H]2CN1 587211819 LKKHXOWBYZEOSZ-ZYHUDNBSSA-N 264.328 2.109 0 1 CEAF CC(C)(C)OC(=O)N1CCCCC[C@@H]1[C@@H](N)N=O 957691076 GTVKAAPKMPYNJQ-ZJUUUORDSA-N 257.334 2.217 0 1 CEAF O=C(O)CS/C=C1\NC(=O)c2c(sc3c2CCC3)N1 958059158 WLLMNEXESODHDM-XBXARRHUSA-N 296.373 2.009 0 1 CEAF Nc1c(-c2ccccc2)c(O)cn1NC(=O)c1ccco1 957984461 GHNLCLZFUZYTIU-UHFFFAOYSA-N 283.287 2.420 0 1 CEAF Cc1c(-c2cncc(F)c2)ccc2c1CCNC2=O 1857573481 ZFWXPQUBWGSCOX-UHFFFAOYSA-N 256.280 2.482 0 1 CEAF CC(=O)OC[C@H]1C=C(c2cccc(Cl)c2)C(=O)O1 5857285 ZMSFFHIODSVEFF-LLVKDONJSA-N 266.680 2.212 0 1 CEAF Cc1cc(=O)n2[nH]c(Nc3cccc(Cl)c3)nc2n1 12507299 SYMDGGIVYBXXCR-UHFFFAOYSA-N 275.699 2.123 0 3 CEAF CCCCCCS(=O)(=O)CC(=O)C(F)(F)F 13492587 MAGOHNFKWBKUKQ-UHFFFAOYSA-N 260.277 2.113 0 1 CEAF in-vivo CC1(C)[C@H](c2nc(N)no2)[C@H]1c1cccc2c1CCO2 13588435 YBJHKCHAHOAJDW-NEPJUHHUSA-N 271.320 2.494 0 1 CEAF C[C@@H]1C[C@H]2C(=O)NC(=O)[C@@H]2c2[nH]c3ccccc3c21 17190659 OLOSNFPZLRYELF-GMEUVTARSA-N 254.289 2.031 0 1 CEAF O[C@]12[C@H]3[C@H]4[C@@H]5C[C@@H]6[C@H]4[C@@H]3[C@@H]([C@H]6[C@H]51)N2Cc1ccccc1F 169296078 IMRYAGOXASAULY-YINBZWMFSA-N 283.346 2.086 0 1 CEAF COC(=O)c1cccc(C(=O)Oc2ccc(OC)cc2)n1 175528 WBEBOLAOMJDXCL-UHFFFAOYSA-N 287.271 2.096 0 1 CEAF CC(=O)[C@]1(C)[C@@H]2CC[C@](C)(O)C[C@H]2C=C[C@]1(C)O 2356335342 YAYPYLHOLGSFLY-NIFZNCRKSA-N 252.354 2.070 0 1 CEAF Nc1nc(CCc2ccccc2)c(CCCO)s1 103287839 VHRAWDXBHBHULT-UHFFFAOYSA-N 262.378 2.435 0 1 CEAF Cc1[nH]c(=O)[nH]c1C(=O)c1ccc(N2CCCCC2)cc1 29250297 RRWNGKIFTNSSTB-UHFFFAOYSA-N 285.347 2.233 0 1 CEAF CCOc1nc(N)nc2ncc(-c3cccc(OC)c3)nc12 66251734 CJUFDHZUXOKCBK-UHFFFAOYSA-N 297.318 2.076 0 1 CEAF CNC(=O)[C@]1(C)CCN1C(=O)Cc1ccc(C(C)C)cc1 61896488 JRDMGABMQCLEIH-KRWDZBQOSA-N 288.391 2.090 0 3 CEAF CCCCc1ccc(C(=O)O[C@@H](C)[C@H](C)O)nc1 2356859422 SUNALTYKQWMYGQ-QWRGUYRKSA-N 251.326 2.350 0 1 CEAF O=C(O)Cc1nnc(-c2cc3ccccc3[nH]2)s1 36379037 VVZIOGVTXPYRLM-UHFFFAOYSA-N 259.290 2.314 0 1 CEAF COCCNC(=O)c1cn(C(C)(C)C)c2ncccc12 72322941 WZSGSXOATRBEJN-UHFFFAOYSA-N 275.352 2.168 0 1 CEAF CCc1cc(=O)oc2cc3c(c(O)c12)C(=O)C[C@@H](C)O3 40975038 WVGKJNYHUAJCFC-SSDOTTSWSA-N 274.272 2.415 0 1 CEAF CCNC[C@]1(C)[C@@H]2CC[C@@H](C)[C@]13C[C@H](O)C(C(=O)O)=C3C2 85549074 YAVYSCFWBRLOLV-GCCFPKNESA-N 293.407 2.184 0 1 CEAF biogenic,in-vitro CCNC(=O)Nc1ccc(C(=O)Nc2ccnc(C)c2)cn1 299830806 PEVJTKCSPQYBQQ-UHFFFAOYSA-N 299.334 2.179 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@@H]3CCO[C@@H]31)O2 587410509 XBYYVEFWZCBZLK-LNHVQRHZSA-N 259.305 2.090 0 1 CEAF CC[C@@H](C)c1ccc2[nH]c(C)c(-n3[nH]nnc3=N)c2c1 587642922 QFPODSLXVSZUEK-MRVPVSSYSA-N 270.340 2.378 0 1 CEAF CNC(=O)[C@H]1C[C@H]1c1nc2ccc(C(C)(C)C)nc2[nH]1 587234414 FVNKOCPMGUUOCE-BDAKNGLRSA-N 272.352 2.105 0 1 CEAF COc1nccc2nc(CCC(=O)c3ccc(N)cc3)[nH]c12 587252137 XGHRAMAITHADAR-UHFFFAOYSA-N 296.330 2.364 0 1 CEAF COc1cncc2nc([C@@]3(N)C[C@H]3c3ccccc3F)[nH]c12 587158964 ZGQRJAMLDLBBOL-MGPLVRAMSA-N 298.321 2.447 0 1 CEAF COc1ccc2nc([C@H](N)c3ccsc3)[nH]c2n1 587028382 XJOVNJMLCNBESS-SNVBAGLBSA-N 260.322 2.076 0 1 CEAF Clc1cc2nc(CC3OCCO3)[nH]c2nc1Cl 586907410 GITIYXJYPSQSMY-UHFFFAOYSA-N 274.107 2.180 0 1 CEAF COc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1OC 587560212 YARWJLRMLJLWQP-UHFFFAOYSA-N 299.286 2.120 0 1 CEAF N=c1cc2nc(-c3ccc(Cl)nc3F)[nH]c2c[nH]1 587178075 OSCSITUCTBLNND-UHFFFAOYSA-N 263.663 2.225 0 1 CEAF CC(=O)C[C@]1(C2CCC2)NCCc2nc3ccccn3c21 962991988 WJKNESZJZUDCEB-QGZVFWFLSA-N 283.375 2.455 0 1 CEAF COC1(OC)CCC2C1[C@H]1CCC(OC)(OC)[C@@H]21 1857623657 HKCQGSNZSYGLIL-UZEXVOJHSA-N 256.342 2.031 0 1 CEAF CC(C)=CCC[C@@](C)(O)[C@@]1(O)CCC(C)=C[C@H]1O 13377360 AQXLVXFWCPCGOX-RBSFLKMASA-N 254.370 2.316 0 1 CEAF COCCc1c(C)cc2c(c1C)C(=O)[C@@](C)(CO)C2 14682850 IUNGVJZJUWPALI-MRXNPFEDSA-N 262.349 2.230 0 1 CEAF biogenic,in-vitro COc1ccc2cccc3c2c1C[C@H](NC(C)=O)C3 3928399 ARDJQVYHKXUPRR-CYBMUJFWSA-N 255.317 2.452 0 1 CEAF CCc1c(OC)cc2c(c1O)C(=O)C[C@@H]1CN(C)C[C@H]21 9852 HZLZDBIDHYLBBP-SKDRFNHKSA-N 275.348 2.195 0 1 CEAF C[C@@H]1N(c2ccc(C#N)c(Cl)c2)C(=O)C[C@]1(C)O 116749140 IBQKFSGCUBNVIY-SDBXPKJASA-N 264.712 2.088 0 1 CEAF O=C(O)c1ccc2nc(CNc3ccncc3)[nH]c2c1 66259925 VWNAVYHZUXMATP-UHFFFAOYSA-N 268.276 2.268 0 1 CEAF C[C@]12CC[C@@H](O)[C@@](C)(CO)[C@@H]1CC[C@H]1CC(=O)C[C@@H]12 28767654 DWHXRIOGWREBEY-RFIROVKRSA-N 266.381 2.151 0 1 CEAF O=C1c2c(ccc(Cl)c2Cl)[C@@H]2CNCCN12 36270496 LGWMDPQPQYEPII-QMMMGPOBSA-N 257.120 2.094 0 1 CEAF Cc1cnc(N2CCC[C@@H]2C)nc1NC[C@H]1CCCO1 82201849 MGBASEJIWSYIKH-QWHCGFSZSA-N 276.384 2.365 0 1 CEAF CC(C)/C=C(\Oc1cccc(C(=O)O)c1O)C(=O)O 95920990 JVNCGLFIPFSTSG-POHAHGRESA-N 266.249 2.094 0 1 CEAF in-vitro CC1=CCC(=O)[C@]23CC[C@@H]4N(C)CCC[C@@]42C(=O)C[C@@H]13 238787964 UULHZQYEEKIMDO-CLROSIBMSA-N 273.376 2.355 0 1 CEAF Nc1ncccc1Cc1nc2cc3c(cc2[nH]1)NC(=O)CC3 587253532 KDKZXTYOOACVNA-UHFFFAOYSA-N 293.330 2.016 0 1 CEAF Brc1cc2nc(C3=COCC3)[nH]c2cn1 586913035 KRODSXWEOFGMDQ-UHFFFAOYSA-N 266.098 2.482 0 1 CEAF COc1ccc2nc(-c3cnc([C@H](C)O)s3)[nH]c2n1 587022754 WYVCNWSARVKZAN-LURJTMIESA-N 276.321 2.143 0 1 CEAF Cc1cc2c(O)nc(O)nc2nc1-c1ccccc1 587561704 VHMMZVJBOOXMIS-UHFFFAOYSA-N 253.261 2.411 0 1 CEAF CC[C@@]1(C)C[C@@H]1c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 586887203 FKYXGPKFQLDSEJ-GCXOYZPQSA-N 251.721 2.274 0 1 CEAF Cc1ccc2nc(-c3nn(C)c(O)c3F)[nH]c2c1C 587156295 SYPYRVGVMFXZID-UHFFFAOYSA-N 260.272 2.425 0 1 CEAF COc1cccc([C@H](C)Cc2nc3c[nH]c(=N)[nH]c-3n2)c1 587933210 ZDSDUYORWHXZFX-SECBINFHSA-N 283.335 2.072 0 1 CEAF COc1cc(-c2nc3ccnc(O)c3[nH]2)cc(OC)c1O 587784959 GHBOCSBHSXZWTD-UHFFFAOYSA-N 287.275 2.053 0 1 CEAF O[C@]12[C@H]3[C@H]4C[C@@H]5[C@@H]6[C@H]4[C@@H]1[C@H]6[C@@H]([C@@H]35)N2CCCc1ccccc1 169292133 GOYQRMVWIWPDFU-BKCNPFBCSA-N 293.410 2.380 0 1 CEAF COc1ccc(Nc2nc(N)nc3c(O)nccc23)cc1 169327231 LFRRLQJAFISHKI-UHFFFAOYSA-N 283.291 2.065 0 1 CEAF COC(=O)[C@H]1C[C@H]2CC[C@@H]3[C@H]1c1cc(O)ccc1CN23 169335618 XBZNSRHBHMOPOO-KAOXEZKKSA-N 273.332 2.015 0 1 CEAF COc1cccc([C@]23CCN(C)[C@H](CC(=O)C2)C3)c1 1660261 RMXPANLFBPCCIX-CJNGLKHVSA-N 259.349 2.390 0 1 CEAF COCC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)O)C[C@@H]1C(C)C 2356300683 LRSSMMWCMYZCHF-MELADBBJSA-N 297.395 2.078 0 1 CEAF CC1(C)[C@H]2[C@H](O)[C@@]34CC[C@@H](OC3=O)[C@@]4(C)CC[C@H]21 2356425368 KPVQRRRDECELMX-FBTNWIDXSA-N 250.338 2.125 0 1 CEAF O=S(=O)(NCc1ccccc1)[C@@H]1C[C@H]2C=C[C@H]1C2 102715761 NOCWGSIZBZCLJQ-MELADBBJSA-N 263.362 2.071 0 3 CEAF O=[S@@](/C=C/c1ccc2c(c1)no[n+]2[O-])c1ccccc1 28867953 WZQSLJRGXSOPKC-NDDJGDGRSA-N 286.312 2.240 0 1 CEAF CCNC[C@H]1C[C@]1(C(=O)N(CC)CC)c1ccccc1 29127575 BHAREOZDRRGSHA-WBVHZDCISA-N 274.408 2.422 0 1 CEAF O=C1NC(=O)[C@@H](c2c(Cl)cccc2-n2cccc2)O1 27866244 IJYOSVCSCVVKIP-LLVKDONJSA-N 276.679 2.438 0 1 CEAF C[C@@H](CCCC=CC[C@@H](O)C=CC=CC(=O)O)OC=O 2356722153 ZHWAJMLDYDGIET-UONOGXRCSA-N 282.336 2.222 0 1 CEAF CC(=O)c1c(O)c(C=O)c2c(c1O)CCC(C)(C)O2 66066015 ACBOEEDVFNOUSM-UHFFFAOYSA-N 264.277 2.217 0 1 CEAF NC1=NC2(CCCC2)N(Cc2ccc(Cl)cc2)C(N)=N1 72105516 ACILIJSYIKOCET-UHFFFAOYSA-N 291.786 2.055 0 1 CEAF CCOC(=O)[C@@H]1Nc2c(OC)cccc2[C@@H]2OCC[C@@H]12 195388312 XCUDWEUIZVWUCP-GDLCADMTSA-N 277.320 2.130 0 1 CEAF CCOC(=O)C(=O)Nc1nc(-c2cccc(O)c2)cs1 40632132 GBCYUVKBAKGRIQ-UHFFFAOYSA-N 292.316 2.017 0 1 CEAF O=c1[nH]c2cc(-c3ccc4oc(=O)[nH]c4c3)ccc2o1 222263521 NJYNAEIQPQYNAY-UHFFFAOYSA-N 268.228 2.223 0 1 CEAF Nc1nc2cc3c(cc2s1)CCN(Cc1cnc[nH]1)CC3 95583792 HCQFHRLKBNOPPR-UHFFFAOYSA-N 299.403 2.202 0 1 CEAF N#CN1CCN(Cc2ccc(Br)cc2)CC1 618017214 HMFVFQPMLNXCOW-UHFFFAOYSA-N 280.169 2.048 0 1 CEAF CSCC(=O)n1ncc2ccc(Cl)cc2c1=O 587655255 YLVWGNJSAXOECY-UHFFFAOYSA-N 268.725 2.053 0 1 CEAF Nc1cccc(O)c1-c1nc2cc3nc(O)[nH]c3cc2[nH]1 587250773 RMSVUIXHXFGIJQ-UHFFFAOYSA-N 281.275 2.100 0 1 CEAF Cc1nc(N(C)C)ncc1-c1nc2c(Cl)ccnc2[nH]1 587194178 AFKXUJYJTLSTBK-UHFFFAOYSA-N 288.742 2.443 0 1 CEAF 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CEAF CNS(=O)(=O)c1ccccc1-c1cccc(OC)c1 1250552963 LCDNZURNDMBBRY-UHFFFAOYSA-N 277.345 2.270 0 1 CEAF Cc1cc2c(o1)c(C)cc1c(CO)cc(=O)n(C)c12 9179 KBZQZIDDCIRMKQ-UHFFFAOYSA-N 257.289 2.394 0 1 CEAF CCN1CNS(=O)(=O)c2c(Cl)sc(Cl)c21 103285494 GSLUQODCUVBZOF-UHFFFAOYSA-N 287.193 2.131 0 1 CEAF CC[C@H](C=Cc1oc(=O)c(C)c(OC)c1C)CO 2356714598 CSBBNRUVTGKGBP-LLVKDONJSA-N 252.310 2.297 0 1 CEAF CO[C@H](C)CC[C@@]1(O)C2=NCCCN2c2ccccc21 34243240 SCEHWPMLDBOIGZ-WBMJQRKESA-N 274.364 2.312 0 1 CEAF CC1(C)C[C@H]2[C@H]1CC[C@@]1(C)O[C@]2(CO)CC[C@H]1O 40379085 HDEDHTVUKLACPT-OGMFBOKVSA-N 254.370 2.104 0 1 CEAF O=C(O)c1[nH]nc2c1C[C@@H]1[C@H]2[C@@H]1COc1ccccc1 84688205 AVUUOKAXFDRGKK-WCQGTBRESA-N 270.288 2.073 0 1 CEAF C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](O)[C@H](C)[C@@H]3C[C@@H]21 238749063 AHCOWDNJRPLKNF-LBRMAZRWSA-N 252.354 2.371 0 1 CEAF Cc1ccc(-c2n[nH]c3c2CCC[C@@H]3C(N)=O)cc1 299860804 HEDUJHAQQTVIOB-LBPRGKRZSA-N 255.321 2.290 0 1 CEAF C[C@H](CCC(=O)O)Cc1nc2nc(Cl)c[nH]c-2n1 587961765 WSICEQSZTFVMLR-ZCFIWIBFSA-N 268.704 2.001 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@H](C)N(C)C1)O2 587396262 RFNVEAKJJSXDKH-BONVTDFDSA-N 260.337 2.005 0 1 CEAF Cc1ccnc2[nH]c([C@H](O)c3cccc(O)c3)nc12 586892517 RIQOZPCKJIMRTP-GFCCVEGCSA-N 255.277 2.054 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCO[C@@H](C)C1)O2 587410237 WKUBYILZMIUICV-ZUZCIYMTSA-N 261.321 2.480 0 1 CEAF O=C(O)/C=C/C=C\c1nc2nccc(Br)c2[nH]1 587964640 APBMJRRJTHKVET-HSFFGMMNSA-N 294.108 2.374 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(C1=NCCS1)O2 587413264 GKGMLMUHWJGFBQ-AWEZNQCLSA-N 276.361 2.446 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](CC(C)C)(C(=O)O)O2 587407460 JOFYKUHUWRZLHR-OAHLLOKOSA-N 277.320 2.412 0 1 CEAF Cc1ccc(-c2ccc3c(O)nc(O)nc3n2)c(O)c1C 587561927 YCUDWUNHQVRHFO-UHFFFAOYSA-N 283.287 2.425 0 1 CEAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@H]([C@@H]2CCSC2)N1 962927162 ZYODMRUNOFUZAG-CDMKHQONSA-N 281.352 2.219 0 1 CEAF Cc1cc2c(cc1C)-c1oc(=O)c3c(N)n[nH]c3c1CCO2 169335200 IDRMHEPQKDCWCX-UHFFFAOYSA-N 297.314 2.317 0 1 CEAF CCC[C@@H](O)C1=C(Br)C(=CCl)OC1=O 2356392981 VXUYDUOMEUFAII-RXMQYKEDSA-N 281.533 2.433 0 1 CEAF C[C@@H](O)C[C@@H](C)OC(=O)C=Cc1ccc(O)cc1 2356670640 XMQMFZQKYDHMRO-GHMZBOCLSA-N 250.294 2.108 0 1 CEAF C[C@@H]1C[C@H]2C[C@@]3(C)C[C@@]2(O)[C@@](C)(OC3=O)C12CC2 2356721917 SJQJRTVZDXKENK-UXJQQSFASA-N 250.338 2.269 0 1 CEAF CO[C@@H]1OC(=O)[C@]2(C[C@@H]3C=C(C)CC[C@@H]3C2(C)C)[C@H]1O 2356822508 FWJHXCUDYYDBKW-BLXSCJOCSA-N 280.364 2.265 0 1 CEAF COc1cccc(-c2cc(NC(N)=O)c(C(N)=O)s2)c1 34051580 TZNIVANCRGBJFY-UHFFFAOYSA-N 291.332 2.013 0 1 CEAF c1ccc(-c2cccc3c2OC[C@H](C2=NCCN2)O3)cc1 40431293 MQSPJCMZCOHHPI-OAHLLOKOSA-N 280.327 2.495 0 1 CEAF Cc1cc(O)c2c(c1O)COc1cccc(O)c1C2=O 49089762 LLVQPFGOXOWCAA-UHFFFAOYSA-N 272.256 2.235 0 1 CEAF CCCCCOc1ccc2c(c1)n1nccc1n[n+]2[O-] 40379203 IHUDRXSSMNWCTP-UHFFFAOYSA-N 272.308 2.085 0 1 CEAF CC[C@@H](C)C(=O)c1c(O)c(C=O)c(O)c(C)c1OC 238736124 CCYKGGNUSJBVDG-SSDOTTSWSA-N 266.293 2.456 0 1 CEAF CCOC(=O)C1=C(C)NC(=O)C[C@@H]1c1cccs1 653740728 RQQBGHHEPMAEMX-SECBINFHSA-N 265.334 2.189 0 1 CEAF CCCCCCc1cc2c(O)nc(O)nc2nc1C(=O)O 587562415 ZQEIMIWUZWCFQW-UHFFFAOYSA-N 291.307 2.257 0 1 CEAF CCOC(=O)Cc1nc2cc(Cl)cc(F)c2[nH]1 587777776 XKUCLZOCESKXSN-UHFFFAOYSA-N 256.664 2.461 0 1 CEAF CN[C@@H](c1cccnc1)c1nc2ccnc(Cl)c2[nH]1 587225930 ZJLKBPCQCDGPSI-JTQLQIEISA-N 273.727 2.315 0 1 CEAF COc1cccc(CCc2nc3cccc(C(N)=O)c3[nH]2)c1 587932473 YAAHEICJXFMIAA-UHFFFAOYSA-N 295.342 2.456 0 1 CEAF Cc1ccc2nc([C@H](C)NC(=O)CC(F)(F)F)[nH]c2n1 587094436 RWOGHNYXVANXTF-ZETCQYMHSA-N 286.257 2.396 0 1 CEAF COc1ccc([C@H]2NCCc3c(C)ccnc32)cc1N 963073569 VOJNMESKSKDZNM-OAHLLOKOSA-N 269.348 2.216 0 1 CEAF Cc1ccc(-c2cccc(-c3ccc(C)c[n+]3[O-])n2)[n+]([O-])c1 202812397 SVDBMOLBVRQWJY-UHFFFAOYSA-N 293.326 2.299 0 1 CEAF O=C1c2ccccc2[C@@]2(c3ccccn3)SCCN12 5939514 WBMZBGYGDAPXDZ-HNNXBMFYSA-N 268.341 2.485 0 1 CEAF CC[C@H](C)NC1=NS(=O)(=O)c2sc(Cl)cc2N1 13491161 KGNPNVWVGXSHJT-YFKPBYRVSA-N 293.801 2.260 0 1 CEAF CN1CCN(C2=Nc3cnccc3Nc3ccccc32)CC1 13832143 OYSWCNPIGMZDAT-UHFFFAOYSA-N 293.374 2.464 0 1 CEAF C[C@H](N)C(=O)Nc1nc2c(s1)CCc1ccccc1-2 14952012 DILLNEYKYRQUAB-QMMMGPOBSA-N 273.361 2.194 0 1 CEAF Cc1cccc(-c2nnc(-c3cccc(C)c3O)n2N)c1O 169311062 HVISQYAZFODLKT-UHFFFAOYSA-N 296.330 2.354 0 1 CEAF COC(=O)[C@@H](c1ccc(OC)cc1)[C@@H]1CCCCN1 13747246 FCAMCDYOMMHOJE-KBPBESRZSA-N 263.337 2.094 0 1 CEAF Oc1ccc(-n2cc(-c3cc(O)cc(O)c3)nn2)cc1 28567622 FLAGHHNFEZPDRD-UHFFFAOYSA-N 269.260 2.051 0 1 CEAF CCC1=C[C@@H]2C(C(F)(F)F)=CC(=O)N[C@H]2C=C1NC 101490239 ZHPQXSGQGIJZCT-KCJUWKMLSA-N 272.270 2.043 0 1 CEAF O=C(NCc1ccco1)Nc1c[nH]c2ccccc2c1=O 20463570 FCKSEZXMAZCWFC-UHFFFAOYSA-N 283.287 2.443 0 1 CEAF C[C@@H]1[C@H]([C@@](C)(O)CC=CC(C)(C)O)CC[C@]1(C)O 2356415296 GXIOKIVWOMSPIP-UXOAXIEHSA-N 256.386 2.252 0 1 CEAF CC1(C)[C@H](O)CC[C@]2(C)C3=C(CC[C@@H]12)C(=O)OC3 2356459829 AJWGJOBMBGXSSP-YWPYICTPSA-N 250.338 2.437 0 1 CEAF CCC=CCC=C[C@@H]1CC(=O)NCCCNCCCCN1 2356565802 LUOMCXKCIGOCHI-MRXNPFEDSA-N 293.455 2.137 0 1 CEAF CC[C@H]1c2ncn(CC)c2CCN1C(=S)NC(C)C 33865623 QUXKHZNZCYIGGS-NSHDSACASA-N 280.441 2.495 0 1 CEAF CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2[C@H](C)CN3C 96921444 SPLMGOUKRILOLN-AWBCAMRRSA-N 270.376 2.290 0 1 CEAF CN1C[C@H]2C[C@H]1C[C@@H](N1C(=O)Cc3ccccc31)C2 253918692 ZGOZTVRSYXOVHK-UBHSHLNASA-N 256.349 2.058 0 1 CEAF COc1cc(C)ccc1-c1nc2cc(=N)[nH]cc2[nH]1 587925927 TZGHTSRLBUYTFW-UHFFFAOYSA-N 254.293 2.354 0 1 CEAF Cc1cnn(-c2c(C)[nH]c3ccc(S(C)(=O)=O)cc23)c1 587650705 BUKHQQMPKSTPSW-UHFFFAOYSA-N 289.360 2.374 0 1 CEAF Nc1cc2nc(C(F)(F)c3ccccn3)[nH]c2cc1N 587090472 QXKYXIDEVNUACR-UHFFFAOYSA-N 275.262 2.262 0 1 CEAF O=C(NCCc1ccccc1)Nc1nnc(S)s1 13796913 KDJQHAIUPWKKAB-UHFFFAOYSA-N 280.378 2.191 0 1 CEAF CNC[C@@H](O)CN1CCc2c(cccc2-c2ccccc2)C1 1857546766 VZJMFIZLLIGFDB-QGZVFWFLSA-N 296.414 2.292 0 1 CEAF CC(C)(C)CNc1nccc(=NCCCc2cnc[nH]2)[nH]1 1857569396 GHBUBJMRVNPMSE-UHFFFAOYSA-N 288.399 2.124 0 1 CEAF CC(C)NC(=O)N1OC[C@@H]2COc3ccccc3[C@@H]21 62225441 QCOXDBDSLDYUJU-GXFFZTMASA-N 262.309 2.102 0 1 CEAF Cc1nnc2n1-c1ccccc1C(c1ccccc1)=N[C@@H]2N 34195847 DNOFIMKPVZWRJA-INIZCTEOSA-N 289.342 2.384 0 1 CEAF N#CN1CC[C@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)C1 618016819 BKNIVCFSKIWGOP-VIFPVBQESA-N 299.252 2.327 0 1 CEAF COc1cc2c3c(c1)O[C@]1(CC[C@H]4CC[C@H]1N4)[C@@H](C2)C3=O 587441314 SDAUHXQIBDMKKL-MTGLGZSDSA-N 285.343 2.096 0 1 CEAF COC(=O)C[C@H](C)Cc1nc2ccc(C(=O)OC)cc2[nH]1 587786871 SDHSSOZTOYVBSG-SECBINFHSA-N 290.319 2.091 0 1 CEAF COc1cc2c3c(c1)O[C@@H](C[C@@H]1CCOC1)[C@@H](C2)C3=O 587454212 RTGZKODOCHVXKA-BIMULSAOSA-N 274.316 2.238 0 1 CEAF COc1cncc(N)c1-c1nc2c(Cl)cncc2[nH]1 587252835 PIRGOUDKFDROHO-UHFFFAOYSA-N 275.699 2.264 0 1 CEAF N[C@@H](Cc1ccccc1Cl)c1nc2ncc[nH]c-2n1 587058157 FDIMXAALIGGBLE-JTQLQIEISA-N 273.727 2.200 0 1 CEAF O=C1COc2cc3[nH]c(C=C4CCC4)nc3cc2N1 587965471 UBUZDMACYYZPFV-UHFFFAOYSA-N 255.277 2.461 0 1 CEAF Cc1ccc2nc(CC[C@@H](N)C(=O)OC(C)(C)C)[nH]c2c1 587256198 CEVFRXPKODIWIG-LLVKDONJSA-N 289.379 2.473 0 1 CEAF CN[C@H](c1cccnc1)c1nc2cccc(OC)c2[nH]1 587226110 PCBOJTFONUEJFH-CYBMUJFWSA-N 268.320 2.275 0 1 CEAF NC(=O)c1cccc(C[C@H](N)c2nc3cccc(F)c3[nH]2)c1 587260245 OIPLZMRHYRFJFM-LBPRGKRZSA-N 298.321 2.043 0 1 CEAF COc1c(O)ccc2c1C(=O)O[C@H](CCCC(C)=O)C2 1857584797 IOJVZWHVZJARPN-LLVKDONJSA-N 278.304 2.242 0 1 CEAF O=C(CCSc1nc2cnccc2o1)N1CCCC1 1857600457 WKQSIEPATGLXMA-UHFFFAOYSA-N 277.349 2.327 0 1 CEAF NC(=S)c1cccc(-c2cccc3[nH]ncc23)n1 1857603512 YAJYXXQOUVJZRQ-UHFFFAOYSA-N 254.318 2.259 0 1 CEAF COc1ccc2cccc(CCC(=O)NCCF)c2n1 1772603753 OOGPDGNESZQOOC-UHFFFAOYSA-N 276.311 2.262 0 1 CEAF CN1CCN(c2csc3ccc(F)cc3c2=O)CC1 5202632 ZNUWBSGMMJWOMU-UHFFFAOYSA-N 278.352 2.152 0 1 CEAF COc1nccc2c(=O)n(-c3ccccc3)sc12 13738551 QFPKFYWZOZFATR-UHFFFAOYSA-N 258.302 2.456 0 1 CEAF CCN(C)C(=O)Oc1ccc2c(c1)NC[C@H]2CCCN 169332201 HPXOHOQUWPJPRG-LLVKDONJSA-N 277.368 2.385 0 1 CEAF NC1=N[C@]2(c3ccc(F)cc3F)COCC[C@@H]2CS1 169711635 CUNQNADGWRXYCV-AMIZOPFISA-N 284.331 2.258 0 1 CEAF O=C1N[C@@H](c2ccccc2)[C@H](O)N1Cc1ccccc1 27656404 KETHMGDSQVVUNE-GJZGRUSLSA-N 268.316 2.272 0 1 CEAF CC[C@@H](C)OC(=O)c1ccccc1NCC1=NCCN1 26732048 ASOZEEQINAQAHV-LLVKDONJSA-N 275.352 2.056 0 1 CEAF CCOCc1cnc2c(NC)nc(Br)cn12 26996820 CQAZPTYMHFQBNS-UHFFFAOYSA-N 285.145 2.070 0 1 CEAF C[C@@H]1[C@H]2CC[C@@]1(C)O[C@]2(C)CC[C@@H](O)C(C)(C)O 2356627694 RZJPJRLNBRMDTP-URFZWBKFSA-N 256.386 2.492 0 1 CEAF COc1ccc2c(c1O)CC[C@@H]1[C@](C)(O)CC[C@@H](O)[C@@]21C 2356651962 JENAOZFFOUZFKN-SRABZTEZSA-N 292.375 2.127 0 1 CEAF Cc1cc(C)nc(NC(=O)NCCc2ccccc2)n1 28387623 LWCNSESNZKZKIC-UHFFFAOYSA-N 270.336 2.458 0 1 CEAF CCc1ncn2c1Cn1ncnc1-c1ccccc1-2 45298620 FPRLTMYWIBRCQM-UHFFFAOYSA-N 251.293 2.055 0 1 CEAF CCc1ncn2c3ccc(Cl)cc3c(=O)n(C)c12 40393793 VIZDSLSEFNMSIJ-UHFFFAOYSA-N 261.712 2.402 0 1 CEAF CNC(=O)Cc1ccc(-c2noc(C(F)(F)F)n2)cc1 142876373 HDIGXHQTAVNCES-UHFFFAOYSA-N 285.225 2.044 0 1 CEAF O=C1[C@@H]2[C@H]3C[C@@H]4[C@@H]2C2(SCCS2)[C@H]2[C@H]1[C@H]3[C@@H]42 254129265 DKZRKQXWLVZILP-VWUPBHDNSA-N 250.388 2.120 0 3 CEAF CC1(C)C[C@@H]2[C@](O)(C1)C[C@]1(O)CC(=O)C(C)(C)[C@]21C 621430845 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CC(C)(O)[C@@H]1CC[C@@]2(C)CC(=O)C[C@@](C)(O)[C@@H]2C1 15207847 NBAJBZOIIQJWIG-WAZAZEMKSA-N 254.370 2.294 0 1 CEAF CC(=O)[C@H]1C(=O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccco1 169687659 CFVHSTPLJBXMGC-HUUCEWRRSA-N 297.310 2.137 0 1 CEAF CCO[C@H](c1cc(OC)c(OC)cc1OC)[C@H](C)O 1857632145 YHMXXWPCCYKAQZ-XPTSAGLGSA-N 270.325 2.171 0 1 CEAF COc1ccc([C@H]2[C@@H]3CCCC3=NN2S(C)(=O)=O)cc1 1857546262 FSZRICURMVYVKY-OCCSQVGLSA-N 294.376 2.168 0 1 CEAF CCOc1ncccc1Cn1cc2[nH]cccc-2c1=O 1857605374 AGQNPIXVVBAQAM-UHFFFAOYSA-N 269.304 2.123 0 1 CEAF CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)OCCO3 13491283 ISWKMBFZJOJGPJ-LBPRGKRZSA-N 275.348 2.404 0 1 CEAF Cn1c(=O)ccc2cnc(Nc3ccccc3)nc21 13835422 OFBWCQATNOQYNA-UHFFFAOYSA-N 252.277 2.072 0 1 CEAF COc1ccc(C2=NCCn3cccc32)c(OC)c1 387019 DAXQBJCXVSCYTA-UHFFFAOYSA-N 256.305 2.356 0 3 CEAF COc1ccccc1-c1nccc(-n2ccnc2)n1 4239456 KKAGLUAFAYFPBI-UHFFFAOYSA-N 252.277 2.338 0 1 CEAF C[C@@H](C[C@H]1COC(N)=N1)Oc1cccc(Cl)c1 117255573 SVZIKHXVAORLTR-WPRPVWTQSA-N 254.717 2.211 0 1 CEAF 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O[C@@]1(c2ccccc2)C[n+]2cccnc2N1C1CCCCC1 72111469 QQJDKXWAVKCCDR-GOSISDBHSA-N 296.394 2.367 0 1 CEAF C[C@@H]1CC[C@@H](O)[C@]2(C)CC[C@H](C(C)(C)O)C[C@@]12O 138075821 ILKOUNVJNNDKIK-FMKNKJFCSA-N 256.386 2.086 0 1 CEAF Cc1csc(COc2ccc(F)c(C(N)=O)c2F)n1 49111679 MKNSFNOQWWXTDX-UHFFFAOYSA-N 284.287 2.408 0 1 CEAF c1coc(CN2CCO[C@H]3[C@@H](OCC4CC4)CC[C@@H]32)c1 97953737 UBIFZTWCQXEPKP-HRCADAONSA-N 277.364 2.438 0 1 CEAF N=c1ccc(-c2c[nH]c3ncc(-c4ccncc4)nc23)c[nH]1 473145877 BRWLQBQWWYOXTR-UHFFFAOYSA-N 288.314 2.494 0 1 CEAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)C(C)(C)O 587870283 CZTIYAYTZRYUAQ-UHFFFAOYSA-N 292.310 2.499 0 1 CEAF N=c1ccc(Cc2nc3c(F)cnc(Cl)c3[nH]2)c[nH]1 587254935 SWEBCHZPTDIEKT-UHFFFAOYSA-N 277.690 2.149 0 1 CEAF CN[C@@H](c1cccnc1)c1nc2cc(OC)c(OC)cc2[nH]1 587225341 VUMZUWJMKOFRSZ-HNNXBMFYSA-N 298.346 2.284 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)[C@H](C(F)(F)F)CCC3 587368476 QSBBIEBDKKITGJ-SSDOTTSWSA-N 285.225 2.418 0 1 CEAF O=Cc1ccc(OCCc2nc3cnccc3[nH]2)cc1 587566402 KZFVHVBMRRECOC-UHFFFAOYSA-N 267.288 2.392 0 1 CEAF C[C@@H](O)c1ncc(-c2nc3cccc(O)c3[nH]2)s1 587020936 DIXVEBFDTVKCNM-ZCFIWIBFSA-N 261.306 2.445 0 1 CEAF Cc1cccc2c1-c1nc3nc(O)nc(O)c3cc1C2 587561809 LWFBAOFJEPLUFJ-UHFFFAOYSA-N 265.272 2.316 0 1 CEAF C[C@@H](NC(=O)c1cc(-c2ccc(Cl)cc2)no1)C(=O)O 1857563261 UTATXDLJNMIRER-SSDOTTSWSA-N 294.694 2.198 0 1 CEAF CCCN(CCC)[C@H]1Cc2cccc3ncc(=O)n(c23)C1 13452283 ZUNQTXSGJHYWAG-AWEZNQCLSA-N 285.391 2.443 0 1 CEAF COc1cc(O)c2[nH]c(=O)c3c(c2c1)OC(C)(C)C=C3 15216866 DRLFIIKUFVTCIW-UHFFFAOYSA-N 273.288 2.427 0 1 CEAF COc1ccc([C@@H]2COC(N)=N2)c(C(F)(F)F)c1 169698845 ZXWXVPUCXAXYQY-VIFPVBQESA-N 260.215 2.100 0 1 CEAF C(=Cc1cncc(O[C@H]2CCNC2)c1)c1ccncc1 1857623796 BEJGILHFZNTYCX-HNNXBMFYSA-N 267.332 2.388 0 1 CEAF C[C@H]1CCCC=C[C@@H]2C[C@@H](O)C[C@]2(O)CC=CC(=O)O1 1857626406 YARPKTMEHCQHGA-DSJMHWKBSA-N 280.364 2.107 0 1 CEAF COc1ccc2[nH]cc([C@H]3CC(C)=NNC3=O)c2c1 1857635335 OWIUZFMJPDXTPL-LLVKDONJSA-N 257.293 2.156 0 1 CEAF Cc1[nH]cnc1CCC(=O)c1nn(C)c2ccccc12 25021 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Oc1nc(O)c2ccc(/C=C/N3CCCCCC3)nc2n1 587557555 KKRBFNZUTZJHOW-JXMROGBWSA-N 286.335 2.283 0 1 CEAF O=C(c1cc[nH]n1)n1nc2cc1Oc1ccc(F)cc1-2 587874721 AVYZLCDZBLYPQW-UHFFFAOYSA-N 270.223 2.207 0 1 CEAF COC(=O)c1ccc2nc([C@@H](O)CC(C)C)[nH]c2c1 586901638 USQLLCKPLKQHKF-LBPRGKRZSA-N 262.309 2.429 0 1 CEAF COc1ccc(C2=NO[C@@H]([P@](C)(=O)O)C2)cc1 13491382 SGELUCFNCMJFIC-NSHDSACASA-N 255.210 2.046 0 1 CEAF COc1cccc(-n2sc3ncccc3c2=O)c1 13738526 PJPDVAXQZXLJFP-UHFFFAOYSA-N 258.302 2.456 0 1 CEAF CCOC(=O)NCCCCC(=O)NCCc1ccccc1 1857608849 RORPNLQWXUSCQS-UHFFFAOYSA-N 292.379 2.262 0 1 CEAF COc1c2c(cc3c1C(=O)[C@H]1O[C@H]3[C@H](C)[C@@H]1C)OCO2 2356408035 SJEQKQYWTJTDJT-GETAHOEMSA-N 276.288 2.332 0 1 CEAF CC(=CCC[C@](C)(O)[C@@H]1CC[C@@](C)(O)[C@@H]1C)CO 2356440786 QGUPPGVBDCWDSK-TUVASFSCSA-N 256.386 2.253 0 1 CEAF Cc1ccc2onc(CNC(=O)N3CCCC3)c2c1 6865929 IFULDZBWYQRMJO-UHFFFAOYSA-N 259.309 2.442 0 1 CEAF CC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@@H]1N2C 100911778 OOXDBWQLHDXAPK-YHUYYLMFSA-N 287.359 2.284 0 1 CEAF CC(=O)O[C@@H]1C[C@@]2(C)[C@H](OC(C)=O)C[C@H]1C2(C)C 102970706 NVCJQWDGDMQBEX-BYNQJWBRSA-N 254.326 2.306 0 1 CEAF CN(C(=O)c1ccc(O)cc1)[C@H]1CCCC[C@H]1N(C)C 27618312 AEXXPSTYDJTKJQ-CABCVRRESA-N 276.380 2.337 0 1 CEAF CC(C)[C@]1(O)C=C2[C@](C)(O)CC[C@@]2(O)[C@H](C)CC1 2356531565 DFBVMUXIWBUJCV-NMFUWQPSSA-N 254.370 2.006 0 1 CEAF O=C(c1ccc(F)cc1)C(Cn1ccnc1)Cn1ccnc1 28874390 SXBSCPAJWGWATM-UHFFFAOYSA-N 298.321 2.418 0 1 CEAF CC(=C[C@H](O)C[C@H](C)[C@H]1C=C[C@@](C)(O)CC1)CO 2356840700 MTNSZYGCSBZUGD-ZQDZILKHSA-N 254.370 2.029 0 1 CEAF CC(C)[C@@H]1Cc2c(n(C)c3c4c(ccc3c2=O)OCO4)O1 1708392 PPSOAEAJQYYWFV-LBPRGKRZSA-N 287.315 2.227 0 1 CEAF biogenic CCOc1cnn(-c2cccc(F)c2)c(=O)c1S 45353186 VEXFKCFXDLLRLJ-UHFFFAOYSA-N 266.297 2.059 0 1 CEAF COc1ccc2cc(C(=O)C[S@](C)=O)oc2c1 198409419 GWVDKSAPIRVHDK-KRWDZBQOSA-N 252.291 2.003 0 1 CEAF CCCN1CCN(c2nc3cnccc3s2)CC1 45289523 LXUYYRCOPIHUEM-UHFFFAOYSA-N 262.382 2.223 0 1 CEAF CCn1nnnc1CCc1ccc(N2CCCC2)cc1 95665645 IMDZHHOFUPZJNV-UHFFFAOYSA-N 271.368 2.078 0 3 CEAF CN1[C@H]2CC[C@H]1[C@@H](C(N)=O)[C@H](c1ccc(Cl)cc1)C2 253641708 RXHGLHSLIXXQJE-XUXIUFHCSA-N 278.783 2.392 0 1 CEAF CS/C(=C/[N+](=O)[O-])Nc1ccc2c(c1)OCCO2 299858085 QFQFQQBJNKHPHZ-YRNVUSSQSA-N 268.294 2.308 0 1 CEAF CCCc1sc(=N)[nH]c1-c1nc2cc(N)c(N)cc2[nH]1 587013541 PVPBJKPSXUQEQP-UHFFFAOYSA-N 288.380 2.216 0 1 CEAF CCCc1c(O)ccc2c1O[C@@]1(CCNC1)CC2=O 587483560 LDFOSEQYCXWPFV-HNNXBMFYSA-N 261.321 2.042 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1c[nH]ccc1=N)O2 587391418 TWCHLEUQEPLWNQ-INIZCTEOSA-N 283.331 2.265 0 1 CEAF CCO[C@@H](c1cc(OC)c(OC)cc1OC)[C@H](C)O 1857631489 YHMXXWPCCYKAQZ-LKFCYVNXSA-N 270.325 2.171 0 1 CEAF CCOC(=O)[C@H](CCC(C)=O)C(=O)c1ccccc1 15974671 GCEZQTLQFNUUGF-CYBMUJFWSA-N 262.305 2.418 0 3 CEAF COC(=O)[C@@H](c1cccc(OC)c1)[C@@H]1CCCCN1 13747244 JYWKQWJGQMLJCO-KBPBESRZSA-N 263.337 2.094 0 1 CEAF COc1nccc2c(NCc3ccccc3)nc(N)nc12 169327214 JXDCCLURKOSNKF-UHFFFAOYSA-N 281.319 2.228 0 1 CEAF CCN(C)C(=O)Oc1cccc2c1[C@H](CCCN)CN2 169328537 DXZFNOYLHURTSL-LLVKDONJSA-N 277.368 2.385 0 1 CEAF CC(=C[C@@H]1C[C@@]23[C@H]4CC[C@@](C)(O[C@@H]2O1)[C@H]3C4)C(=O)O 2356324626 SIDAVWFGTAYCMJ-JQRSIXJKSA-N 264.321 2.338 0 1 CEAF Cc1cnc(CNc2ccnc(-c3c(C)noc3C)n2)cn1 4267097 OJUFQGMDDHDSGS-UHFFFAOYSA-N 296.334 2.459 0 1 CEAF O=C1Sc2ccc(Cl)cc2C(=O)N2CCS[C@H]12 6002953 WEBLWZKMDJQPRR-SNVBAGLBSA-N 285.777 2.487 0 1 CEAF C[C@@H]1C(=O)CC[C@@]2(C)[C@H]1C[C@@H](C(C)(C)O)C[C@H]2O 2356412641 WRFQQRDGCBXBGO-RDEBFJIRSA-N 254.370 2.150 0 1 CEAF CC(C)(O)[C@H]1C=C2[C@@]3(C)CC[C@H](O)[C@@]2(CC1)CO3 2356416106 ITMQWRKFGMSYNO-BQPHKTIFSA-N 252.354 2.024 0 1 CEAF C[C@H](CCC=C(CO)CO)[C@H]1C=C[C@](C)(O)CC1 2356838065 LPTHZECLXVTTRV-SNPRPXQTSA-N 254.370 2.031 0 1 CEAF CC1(C)O[C@@H]1COC1=CCOc2cc3c(cc21)CC(=O)O3 2554941 KUEXEFAECRHRKN-CQSZACIVSA-N 288.299 2.075 0 1 CEAF biogenic CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@@H](N)CC1CCCCC1 79597942 HLSCEMJKGWRYMU-PMPSAXMXSA-N 298.471 2.443 0 1 CEAF in-vitro CCOC(=O)[C@H]1CCC(c2ccc(OC)c(OC)c2)=NO1 40897518 KXIIFXWRNPRMJU-CYBMUJFWSA-N 293.319 2.150 0 1 CEAF Cc1nc(N2CCC[C@H](O)C2)c2c(n1)[nH]c1ccc(O)cc12 221387597 IWCWOULUAVTFER-NSHDSACASA-N 298.346 2.086 0 1 CEAF Cc1ccc2snc(NC(=O)[C@@H](C)N(C)C)c2c1 40379426 YFMZEBKGLGGDIQ-SECBINFHSA-N 263.366 2.493 0 1 CEAF Nc1nc(NC23CC4CC(CC(C4)C2)C3)c(N=O)c(=O)[nH]1 95559680 PSGGFFMJBASUQP-UHFFFAOYSA-N 289.339 2.131 0 1 CEAF O=c1oc(Oc2ccccc2)nn1-c1ccc(O)cc1 140402937 HMRZPWCPYHQIGX-UHFFFAOYSA-N 270.244 2.323 0 1 CEAF CC1=C2[C@@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)[C@H](O)CC1 238755608 BWOPOAOBPJWDBF-JUFVYRIHSA-N 250.338 2.435 0 1 CEAF O=C(O)/C=C/C=C/c1nc2cc3c(cc2[nH]1)OCCCO3 587969092 PXMHQQXFDAUONX-GRSRPBPQSA-N 286.287 2.378 0 1 CEAF NC1CC(Cc2nc3c(F)cnc(Br)c3[nH]2)C1 587255103 FFQZUDPTODLQSG-UHFFFAOYSA-N 299.147 2.139 0 1 CEAF CCCc1c(O)ccc2c1O[C@@]1(CCOC1)CC2=O 587494208 XSRHMKIXFCYDPL-HNNXBMFYSA-N 262.305 2.469 0 1 CEAF CCCOc1cccc(Cc2nc3cnnc(O)c3[nH]2)c1 587778060 GNXNSLXZQUMXQL-UHFFFAOYSA-N 284.319 2.438 0 1 CEAF NC[C@]1(c2cccnc2)c2ccc(F)cc2C[C@H]2CCCN21 963113712 ZOFLMADKOBFIJA-AEFFLSMTSA-N 297.377 2.444 0 1 CEAF O=C1O[C@]2(CN3CCC2CC3)CN1c1ccsc1 13642523 NWRBWWSZWZNJMP-CYBMUJFWSA-N 264.350 2.169 0 1 CEAF Nc1nc(Oc2ccccc2)c2ccnc(O)c2n1 169327237 RORVDHSFGBFSQK-UHFFFAOYSA-N 254.249 2.105 0 1 CEAF Cc1cc(O)n(Cc2cc(C)nn2-c2ccccc2)n1 169346041 HLOOTFZOIFHTDE-UHFFFAOYSA-N 268.320 2.440 0 1 CEAF Cc1ccc2c(c1)nc1n2C[C@@]2(CN3CCC2CC3)O1 1857762830 KWZDDYMKDNAIHY-MRXNPFEDSA-N 269.348 2.202 0 1 CEAF O=C(c1ccc2c(c1)C[C@H](C(=O)O)O2)c1cccs1 27984702 CCURXWWOTBPTCM-LLVKDONJSA-N 274.297 2.367 0 1 CEAF CC(C)(C)/N=c1\c(O)c(O)\c1=N/Cc1ccc(F)cc1F 28225387 BOWQAMCTFAQOJG-ZAORYEFMSA-N 294.301 2.052 0 1 CEAF CCCCSc1cccc(N2CCNCC2)n1 28245591 TWHZQGKJLIPNKC-UHFFFAOYSA-N 251.399 2.383 0 1 CEAF Cc1oc(=O)c(C2=Nc3ccccc3[C@]2(C)O)c(O)c1C 2356325194 WIPWOOYRIHPWJH-INIZCTEOSA-N 285.299 2.304 0 1 CEAF CCc1ccc(-n2c(N)nc3ccc(O)nc32)cc1 118270938 VOIDHHPIYKHVHN-UHFFFAOYSA-N 254.293 2.271 0 1 CEAF C[C@H]1CC=CC[C@@H](O)C=Cc2cc(O)cc(O)c2C(=O)O1 2356810619 AZMKCFOOYMQAIQ-CMPLNLGQSA-N 290.315 2.367 0 1 CEAF C[C@@H]1CC(=O)[C@@]23CCCN4CCC[C@@]2(C4)C(=O)C[C@H]3C1 899487 SJIMDGIDDDGXLI-IXKJSCDLSA-N 275.392 2.437 0 1 CEAF biogenic O=C1CC[C@@H](Cn2ccnc2)N1Cc1ccccc1 34084777 GWEITBZPJXCDEE-AWEZNQCLSA-N 255.321 2.074 0 1 CEAF O=c1c(-c2ccco2)nnc2n1CCN2c1ccccc1 72114909 UMRXMZMAHLLFMS-UHFFFAOYSA-N 280.287 2.050 0 1 CEAF CC(C)(C)Oc1cc(-c2cc[nH]c(=N)n2)cc2[nH][nH]c(=N)c12 1911570934 XLNGMQYYJVUCID-UHFFFAOYSA-N 298.350 2.022 0 1 CEAF NC1=NCC[C@H](c2c[nH]c3ccc(Br)cc23)N1 45256611 VVONRGQMZKFFRP-LLVKDONJSA-N 293.168 2.280 0 1 CEAF C[C@H]1C[C@H](O)C[C@]2(C)C[C@H]3OC(=O)[C@H](C)[C@H]3C=C12 238771526 HAJHRAMQWCGKJD-PVWWAGDGSA-N 250.338 2.291 0 1 CEAF CCCCN1C(=O)N2Cc3ccccc3[C@@H]2CS1(=O)=O 96020214 UDZULBNOJIZKDX-ZDUSSCGKSA-N 294.376 2.109 0 3 CEAF COc1cc(C)c(O)n1-c1cnc(C)c(Br)n1 587942382 XFJBJWOZDRMYSF-UHFFFAOYSA-N 298.140 2.361 0 1 CEAF Nc1ncnc2[nH]c(/C=C\c3ccc(F)cc3F)nc12 587151071 PTCYYZQGOBJITL-RQOWECAXSA-N 273.246 2.384 0 1 CEAF CCC[C@H]1CCc2nc3nc(O)nc(O)c3cc2C1 587561781 LBBMJNTYAKQEFZ-QMMMGPOBSA-N 259.309 2.341 0 1 CEAF CN(C)C(=O)c1ccc2nc(-c3c(N)cccc3O)[nH]c2c1 587250386 OANLALJNJHLPSW-UHFFFAOYSA-N 296.330 2.220 0 1 CEAF CCOC(=O)[C@@H]1C[C@H]1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587400557 QVZCYYKKULAOIF-GPCCPHFNSA-N 289.331 2.110 0 1 CEAF N=c1[nH]cncc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587511714 RRULQPPDXMVNOL-OAHLLOKOSA-N 295.342 2.474 0 1 CEAF COC(=O)c1cccc2nc(-c3cnc(Cl)nc3)[nH]c12 587086143 UKNJBNVZOJBMQR-UHFFFAOYSA-N 288.694 2.460 0 1 CEAF CN1C(=O)/C(=C/Br)Nc2ccccc21 957560914 RKFLDQGFGDAPMB-VURMDHGXSA-N 253.099 2.311 0 1 CEAF Cc1sc2c(c1C)CCN[C@]21CC(=O)C[C@H](C(=O)O)C1 963014947 WEOLMNDPKHLHDW-ZUZCIYMTSA-N 293.388 2.160 0 1 CEAF COC(=O)/C(=C/c1ccc(C)cc1)CSC(=N)N 1772606678 YWYMWALQLRJCAX-YRNVUSSQSA-N 264.350 2.178 0 1 CEAF Cn1c(C(=O)Nc2ncccn2)cc2sccc21 1772586030 CSWFOJHGZOBQJE-UHFFFAOYSA-N 258.306 2.282 0 1 CEAF O=C(OC[C@@H]1[C@@H](O)CCN2CCCC[C@H]12)c1ccccc1 14450021 GPGRTALYVPJSHH-XHSDSOJGSA-N 289.375 2.079 0 1 CEAF COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1nccs1 169313989 UBKBUNHUOYOTFP-VINZOHSSSA-N 290.388 2.182 0 1 CEAF c1ccc(CCN[C@]23O[C@H]4[C@@H]5[C@@H]6[C@H]([C@@H]7C[C@@H]6[C@@H]4[C@@H]72)[C@@H]53)cc1 169362749 BYVQTJXYHQZWAC-KVLWAYPFSA-N 279.383 2.302 0 1 CEAF O=C1CCCC2=NC(=S)N[C@H](c3ccccc3)[C@@H]12 169726114 BMANZUGCTCOSSQ-CHWSQXEVSA-N 258.346 2.426 0 1 CEAF O[C@]1(c2ccccc2)c2ccccc2C2=NCCCN21 13760563 FVBMWSGTTOIYFQ-QGZVFWFLSA-N 264.328 2.346 0 1 CEAF O=S(=O)(O)c1cc(Cl)c(O)c2ncc(Cl)cc12 1862294 ZKCYFBCVFMARLP-UHFFFAOYSA-N 294.115 2.494 0 1 CEAF COc1ccc([C@@H]2CCN(Cc3cccnc3)C[C@@H]2O)cc1 4093295 KJVSEDNCGBHECA-ROUUACIJSA-N 298.386 2.441 0 3 CEAF COC(=O)[C@@H]1[C@@H]2CC[C@H]3C[C@H]1/C(=C/c1ccccn1)CN32 100041748 SKLGDOLOUGYSCJ-BZZXRMARSA-N 284.359 2.121 0 1 CEAF Cc1noc([C@H](C)NC(=O)c2cccs2)c1C(=O)O 2356404950 BXQWMUMGJRYLFM-ZETCQYMHSA-N 280.305 2.234 0 1 CEAF NCCCCN(CCCN)CCCc1ccccc1 26571254 QWFCKPIYVHJNER-UHFFFAOYSA-N 263.429 2.009 0 1 CEAF C[C@@H]1C[C@H]2C[C@@]3(C)C[C@@]2(O)[C@](C)(OC3=O)C12CC2 2356721915 SJQJRTVZDXKENK-AONBZMHBSA-N 250.338 2.269 0 1 CEAF CC1=NN(C2=NC(=O)CS2)[C@H](c2ccccc2)C1 38314147 KEFICSBRXNGBIL-NSHDSACASA-N 259.334 2.439 0 1 CEAF Cc1ccc2c(c1)-c1ncnn1Cc1c(Cl)ncn1-2 35804174 CTUHONHSSVIYTN-UHFFFAOYSA-N 271.711 2.454 0 1 CEAF O=C1NCc2cc(CN3CCCC3)ccc2-n2cccc21 43013868 WTJAUOXRTBSLBP-UHFFFAOYSA-N 281.359 2.317 0 1 CEAF C[C@H]1CC[C@H]2[C@H](C)C(=O)O[C@H]2[C@@]2(C)C1=CC[C@@H]2O 238751684 NSXOJVHAIMBONL-BOEATCMXSA-N 250.338 2.291 0 1 CEAF Cc1ccc(N(C)c2cnc3nc(N)nc(N)c3c2)cc1 96269961 BBPMPWKCKBBSCO-UHFFFAOYSA-N 280.335 2.266 0 1 CEAF CC(=O)Nc1nc(O)c2nc(-c3ccc(C)cc3C)[nH]c2n1 299861510 IHWHWDFGVWCQST-UHFFFAOYSA-N 297.318 2.301 0 1 CEAF Nc1cc(-c2nc3cc(CO)ccc3o2)ccc1O 473109160 QDKBOYBNGQTAPK-UHFFFAOYSA-N 256.261 2.275 0 1 CEAF COC(=O)c1ccnc2[nH]c([C@H](C(C)C)N(C)C)nc12 587198773 OLSBHTACXCCAHC-NSHDSACASA-N 276.340 2.003 0 1 CEAF COc1ccnc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)n1 587394048 PWMHPNQTOZMQAZ-LBPRGKRZSA-N 285.303 2.082 0 1 CEAF N[C@H](N=O)c1ccc2nc(COC(F)(F)F)[nH]c2c1 587125774 UQEKGMAJGSQGNC-SECBINFHSA-N 274.202 2.323 0 1 CEAF COc1cc2c3c(c1)O[C@](C)(C1(C(=O)O)CC1)[C@@H](C2)C3=O 587453585 ZNJBRHHZBMKESK-BONVTDFDSA-N 288.299 2.066 0 1 CEAF CCOC(=O)c1c(NC(=N)N)sc2c1CCCCC2 1857537673 AQKGVOYIXJYGCR-UHFFFAOYSA-N 281.381 2.499 0 1 CEAF CCC[C@@]12C[C@H]3C[C@@](N)(C1)C[C@@](O[N+](=O)[O-])(C3)C2 1857653237 DMDDQKFDESRWKK-UMSGYPCISA-N 254.330 2.415 0 1 CEAF CCCN(CCC)[C@@H]1CCn2c(CO)ccc2C1 13642109 FFZALGRQJRVCKO-CYBMUJFWSA-N 250.386 2.417 0 1 CEAF CCCCOc1nccnc1O[C@H]1CN2CCC1CC2 13777595 FNQZTUYWIIREAR-ZDUSSCGKSA-N 277.368 2.129 0 1 CEAF Cc1cc(Cl)ccc1[C@H](O)Cn1ccnc1N 169351079 FSQRSLHNXNOKJK-LLVKDONJSA-N 251.717 2.161 0 1 CEAF O=C1CCCC2=Nc3ncnn3[C@H](c3cccs3)[C@H]12 169688303 GWJLHCDWPIPCBG-NWDGAFQWSA-N 272.333 2.384 0 1 CEAF CC=C1C[C@H]2[C@@H](OC)Nc3ccccc3C(=O)N2C1 2356383959 GXZMUPRZQIWFJW-UONOGXRCSA-N 258.321 2.245 0 1 CEAF C[C@H](c1ccc(C(F)(F)F)nc1)[S@](C)(=O)=N[N+](=O)[O-] 103191160 TZUAPQRKXXEVQO-YIVBRQOJSA-N 297.258 2.451 0 1 CEAF Cc1[nH]cnc1Cn1cccc(-c2ccccc2O)c1=O 26993131 FWCJCMFPJIRQLR-UHFFFAOYSA-N 281.315 2.301 0 1 CEAF COc1ccc2c(=O)cc(C=C[S@@](C)=O)oc2c1 2356582537 MDGSBNGAUUYHCD-GOSISDBHSA-N 264.302 2.151 0 1 CEAF CC(C)CCC(C)(C)C(=O)N[C@H]1CCCCNC1=O 34429605 JTDHTPHSOYHSQH-LBPRGKRZSA-N 268.401 2.234 0 1 CEAF CCOCSc1nc(Cc2ccccc2)cc(=O)[nH]1 49088545 XCRCJUCRJIIPOK-UHFFFAOYSA-N 276.361 2.447 0 1 CEAF C[C@@H]1C=C2C=C[C@]3(C)OCCC(=O)[C@]3(C)[C@H]2[C@@H](O)C1 85555469 SXHZNZFKZCCMFJ-ZZIHQOKHSA-N 262.349 2.254 0 1 CEAF CC(C)C[C@H](O)[P@](=O)(O)[C@H](N)c1ccccc1 49087951 VQJTXECFKDSXGK-NEPJUHHUSA-N 257.270 2.279 0 1 CEAF Nc1cc(NC(=O)Cc2ccccc2)cc(C(=O)O)c1 40567274 KKJXYKNYNYVNLK-UHFFFAOYSA-N 270.288 2.148 0 1 CEAF COCCNC(=O)n1nc2cc1Oc1ccc(F)cc1-2 587876007 XWZIHIFTIGDYQT-UHFFFAOYSA-N 277.255 1.999 0 1 CEAF O=C(C1CCC1)n1ncc2ccc(Cl)cc2c1=O 587652145 LONHUPZPRNVTFX-UHFFFAOYSA-N 262.696 2.490 0 1 CEAF CC(C)(Cl)c1nc2c(S)nc(S)nc2[nH]1 587007629 HFORRGDCFLOJNI-UHFFFAOYSA-N 260.775 2.404 0 1 CEAF C[C@H](CCC(=O)O)Cc1nc2cc(C(=O)O)c(F)cc2[nH]1 587963300 SHMXCVFKKYGVPB-SSDOTTSWSA-N 294.282 2.444 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(c1cnn(C)c1C)[C@@H](C2)C3=O 587431334 JUPNSAZYEVNGEJ-YVEFUNNKSA-N 298.342 2.400 0 1 CEAF COc1cc(OC)c2[nH]c([C@H]3CC[C@@H](N)C3)nc2c1 587246509 GVDKRSCNEUGMSS-DTWKUNHWSA-N 261.325 2.175 0 1 CEAF CCN1C[C@H](C)[C@]2(CC(=O)c3cc(C)cc(N)c3O2)C1 587395162 KQKVDWKCWFZOEA-ZBEGNZNMSA-N 274.364 2.253 0 1 CEAF CCCc1c(O)ccc2c1O[C@]1(CCOC1)CC2=O 587494228 XSRHMKIXFCYDPL-OAHLLOKOSA-N 262.305 2.469 0 1 CEAF C[C@@H](CCCCC(=O)O)c1ccc2c(O)nc(O)nc2n1 587561049 MNXNGZZKUALFCP-QMMMGPOBSA-N 291.307 2.185 0 1 CEAF O=CN/C=C/c1ccc(S(=O)(=O)c2ccccc2)cc1 169335707 SJHNEYHJMOMOTC-ZHACJKMWSA-N 287.340 2.236 0 1 CEAF COc1ccc(/C=C/C(=O)N2CCC=CC2=O)cc1F 1857650719 HYMOBUZFQSFSBL-SOFGYWHQSA-N 275.279 2.163 0 1 CEAF CCNC[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1 1772622875 GFBJTNIIIDCZCB-HAQNSBGRSA-N 298.394 2.489 0 1 CEAF CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1[C@@H](C)N 13760484 JZWQQSJMOZMVFS-IVMMDQJWSA-N 260.381 2.160 0 1 CEAF CC1(C)[C@H]2CC[C@](C)(CO)[C@H](CO)[C@]2(C)CC[C@H]1O 2356328163 PUJQDHXZYPEITD-STGWMILLSA-N 270.413 2.191 0 1 CEAF CCOC[C@@H]1C(=O)NC(=O)C(CC)=C1Cc1ccccc1 3833867 BUFMBWYKRANNRV-HNNXBMFYSA-N 287.359 2.245 0 1 CEAF O=C(CSc1ncn[nH]1)Nc1ccnc2ccccc12 8581526 ZJOBUHUHKNKLKI-UHFFFAOYSA-N 285.332 2.084 0 3 CEAF CCCNC1=C[C@@H]2NC(=O)C=C(C(F)(F)F)[C@@H]2C=C1 101429479 YPJXEMZHDOWKIX-ONGXEEELSA-N 272.270 2.043 0 1 CEAF C[C@@H]1CN2C(=O)c3c(cccc3C(F)(F)F)[C@@H]2CN1 28604274 PUIRTIZGCOUFDH-XCBNKYQSSA-N 270.254 2.194 0 1 CEAF COC(=O)[C@@H]1[C@@H](c2ccc(F)cc2)C[C@H]2CC[C@H]1N2 100645173 HQXXRDHSJOKBAP-AAVRWANBSA-N 263.312 2.223 0 1 CEAF CCCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cccs1 103195082 HGDPFBKHWAPMCV-NSHDSACASA-N 296.417 2.494 0 1 CEAF O=Cc1ccc2[nH]c(-c3cccnc3)cc(=O)c2c1 66258780 SOAMWAHKUJUYEU-UHFFFAOYSA-N 250.257 2.403 0 1 CEAF CC[C@H](C(=O)OC[n+]1ccn(C)c1)c1ccccc1 27546634 MDBZTIYUHBJHDQ-AWEZNQCLSA-N 259.329 2.007 0 1 CEAF OCc1ccc2c(c1)OC[C@H](Cc1ccccc1)[C@H]2O 26387644 RXKYSDICKTYXJH-WMLDXEAASA-N 270.328 2.464 0 1 CEAF CCCCC[C@H](O)[C@@H](O)C=Cc1cccc(O)c1C(=O)O 2356827452 HQRYWBYZPDQYJN-STQMWFEESA-N 294.347 2.406 0 1 CEAF c1coc([C@@H]2ON=C(c3ccc4c(c3)OCO4)O2)c1 72116928 KREIEHROHWMHNQ-ZDUSSCGKSA-N 259.217 2.416 0 1 CEAF OC1(c2nc3ccc4c(c3[nH]2)CCCC4)CCOCC1 586914186 VYKZDXAISRHLCY-UHFFFAOYSA-N 272.348 2.440 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](CCC[C@@H](C)O)O2 587404170 OMLDWCLYOXYLOX-MNOVXSKESA-N 263.337 2.462 0 1 CEAF Oc1nc(O)c2ccc(-c3c(F)cccc3F)nc2n1 587368416 PAJYKOYMHSAUFI-UHFFFAOYSA-N 275.214 2.381 0 1 CEAF O=C(O)c1cc(/C=C2/NNC(=O)c3ccccc32)ccc1F 957636643 ZPEKKEIEGRQHKV-RIYZIHGNSA-N 298.273 2.270 0 1 CEAF O=C1Nc2c(cccc2C(=O)c2ccccc2)C1=O 169321242 DCLKAUIECUBKDF-UHFFFAOYSA-N 251.241 2.052 0 1 CEAF CCCCCCC[C@H]1OC2=C(C(=O)[C@@H](C)O2)[C@@H](O)[C@]1(C)O 85566928 YVCGKKHYXVEPMA-MMYVAXCBSA-N 298.379 2.057 0 1 CEAF Cn1c2c(c3ccccc31)CCN=C2[C@H]1CCCOC1=O 5580020 CNOFLJBZQWKOIN-CYBMUJFWSA-N 282.343 2.477 0 1 CEAF COc1c(C)c(O)c(C=O)c(O)c1C(=O)CC(C)C 14815095 CJNHWULARALHKA-UHFFFAOYSA-N 266.293 2.456 0 1 CEAF Cc1cc(C)c2ccc(=O)n(CCN3CCCCC3)c2n1 169336337 YNXNCHLLOSIYSR-UHFFFAOYSA-N 285.391 2.499 0 1 CEAF O=c1c2cccc3[nH][nH]c(cn1[C@@H]1CN4CCC1CC4)c32 169724399 ATTAPIQZQXPNMZ-CQSZACIVSA-N 282.347 2.078 0 1 CEAF CNc1ccc2c(c1)C[C@H](C)n1cc(C(=O)O)c(=O)cc1-2 1857650125 NSOUQDZHEKWXEX-VIFPVBQESA-N 284.315 2.372 0 1 CEAF Cc1ccc2c(c1)c1oc(C(=O)O)cc(=O)c1n2C 28250407 PSVKWPLBQFFGNI-UHFFFAOYSA-N 257.245 2.291 0 1 CEAF COC(=O)N1CCC[C@@]2(CCN(c3ccccn3)C2)C1 3956151 VJJSCXKQTFPMRX-HNNXBMFYSA-N 275.352 2.140 0 1 CEAF O=C(O)c1cc(-c2cn3ccsc3n2)ccc1O 101007252 BLMXUHVGVMANCG-UHFFFAOYSA-N 260.274 2.467 0 1 CEAF C[C@@H]1OC2(CCN(C)CC2)[C@H]2SCCS[C@@H]12 29320266 CLBMZHWOOZFUDG-DCAQKATOSA-N 259.440 2.087 0 1 CEAF CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1cccc(O)c1)C2 100900372 OJADCNKLFKWRHJ-IMRBUKKESA-N 261.321 2.174 0 1 CEAF in-vitro C/C(=C/c1ccc(Cc2cccnc2)n1C)C(=O)O 27989292 DMHGCLYLIDAYHJ-FLIBITNWSA-N 256.305 2.499 0 1 CEAF COC(=O)C[C@@H]1CCCN1CCCC=C1C=C(C)C(=O)O1 2356517563 NJJCMBJNEBNBQQ-ZDUSSCGKSA-N 293.363 2.181 0 1 CEAF CC(=O)O[C@@H]1C[C@H](O)C2=CCC[C@H](C)[C@]2(C)[C@H]1C(C)=O 2356811327 BNAOAWWKIDQKAF-QOYUQHOESA-N 280.364 2.251 0 1 CEAF CC(=O)[C@H]1C[C@@]2(O)[C@H](C)CC[C@@H](C(C)C)[C@@H]2[C@@H]1O 35050020 XPEOIYWRHYTKDP-NZRAJZDZSA-N 254.370 2.006 0 1 CEAF Cc1cnc(N2CCOCC2)nc1N[C@H](C)C(C)C 82201869 QNEICCXUOLYHDP-GFCCVEGCSA-N 264.373 2.078 0 1 CEAF Oc1ccc2[nH]c3ncnc(N4CCCC4)c3c2c1 221375823 DKQFQNMUPJXGBK-UHFFFAOYSA-N 254.293 2.417 0 1 CEAF Cc1n[nH]c(C)c1CC(=O)NCc1ccc(F)c(F)c1F 84672582 QFKNCDASCSXLHU-UHFFFAOYSA-N 297.280 2.303 0 1 CEAF CC(C)(C)C1=C(C(=O)O)N2C(=O)/C(=C/c3ccco3)[C@@H]2O1 137552725 LEMWXXAUUWTDNM-JWJUJFCLSA-N 289.287 2.204 0 1 CEAF N#Cc1ccc(CC(=O)N[C@H]2CCOc3ncccc32)cc1 146619419 RKVNEUPHVZPIOM-HNNXBMFYSA-N 293.326 2.136 0 1 CEAF CC(C)C[C@@H]1COc2cccc(F)c2S(=O)(=O)N1C 96020547 HCNMZDBMALBRGY-SNVBAGLBSA-N 287.356 2.253 0 3 CEAF C[C@H]1C[C@H]2CC(=O)[C@H]3CCCN4CCC[C@]23[C@@]4(O)C1 238739879 ZLMYGBDFISIGLH-IGNRKKQASA-N 263.381 2.186 0 1 CEAF C[C@@H]1C/C=C/CCNC(=O)[C@H](c2ccccc2)COC1=O 95665486 LZTPXYPEJJPIML-LNMOPNHASA-N 287.359 2.416 0 1 CEAF O=c1ccn(-c2cc(-c3cccnc3)ccn2)cc1O 653856824 IOUYXDNDTOSCLU-UHFFFAOYSA-N 265.272 2.000 0 1 CEAF O=C(O)/C=C/C=C/c1nc2c(Cl)ncc(F)c2[nH]1 587968183 LPMJGLOMJUKSHE-ZPUQHVIOSA-N 267.647 2.404 0 1 CEAF Oc1nc(S)nc2[nH]c([C@H]3C[C@@H]3C(F)(F)F)nc12 587093520 ODHNLKCACBZLSD-HRFVKAFMSA-N 276.243 2.013 0 1 CEAF COc1cc2c3c(c1)O[C@H](c1ncc(F)cn1)[C@@H](C2)C3=O 587426538 DBNMYVQAINEYGD-HZMBPMFUSA-N 286.262 2.113 0 1 CEAF Nc1cccc(Br)c1-n1c(O)ccc1O 587935542 BROMTELLZFEPSH-UHFFFAOYSA-N 269.098 2.233 0 1 CEAF O=c1c2cc(Cl)ccc2cnn1-c1ccc2nccn2n1 587655289 ZPONSRAZKLDWPL-UHFFFAOYSA-N 297.705 2.082 0 1 CEAF N=c1cc2nc(-c3csc([C@@H]4CCCO4)n3)[nH]c2c[nH]1 587016263 ITGDCZLZQOQPCT-JTQLQIEISA-N 287.348 2.345 0 1 CEAF CCOC(=O)Cc1ccc2nc([C@H]3CC[C@@H](N)C3)[nH]c2c1 587247815 ZDUGGUIOKNMVTH-NWDGAFQWSA-N 287.363 2.263 0 1 CEAF NCCOCc1nc2cccc(C(F)(F)F)c2[nH]1 587245036 MQNFPFUUGVVGOO-UHFFFAOYSA-N 259.231 2.057 0 1 CEAF CCOC(=O)/C=C(/Nc1ccccc1OC)C(=O)OCC 957688440 LFWZFJVUKSGPMV-ZRDIBKRKSA-N 293.319 2.117 0 1 CEAF C[C@@H]1OCC[C@@]12N[C@@H](C(=O)C(F)(F)F)Cc1ccccc12 962729003 GCYHUJHFZVDHQD-MRCXROJRSA-N 299.292 2.336 0 1 CEAF CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)[C@@H]1O[C@]13C2(Cl)Cl 100035781 AQMMHWGNRDMOFN-ZRUAGYDASA-N 297.203 2.120 0 1 CEAF CN1CCN(c2nc3sccc3n3cccc23)CC1 13755958 CMBPNOCCPKFOHS-UHFFFAOYSA-N 272.377 2.301 0 1 CEAF COc1cc(O)c2c(c1)O[C@@H](c1ccccc1)[C@H](O)C2=O 14806546 QPOCKDYYXFOBCM-CVEARBPZSA-N 286.283 2.078 0 1 CEAF biogenic,in-vitro OC[C@@H]1C[C@@H]2C[C@@H]1[C@@H](n1cnc3c(Cl)ncnc31)C2 169289723 IPRDHFWBVSMCDE-KATARQTJSA-N 278.743 2.059 0 1 CEAF CCCC[C@@H](N=O)c1csc(S(N)(=O)=O)c1 169714221 VEPFRXVKPFYGEU-MRVPVSSYSA-N 262.356 2.393 0 1 CEAF COc1ccnc2c1-c1nccc3ccnc(c13)C2=O 27102816 WCRIHVQLNYDYHQ-UHFFFAOYSA-N 263.256 2.245 0 1 CEAF O=C1NN=C(CSc2n[nH]c(=S)s2)CS1 6691784 WCDRXGICLMMUMK-UHFFFAOYSA-N 278.409 2.105 0 3 CEAF CC(C)OC(=O)[C@@]1(c2ccccc2)C[C@@H]1CN(C)C 26961957 CSRPYNBEDKFUTC-GDBMZVCRSA-N 261.365 2.458 0 1 CEAF CC[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(F)cc1F 117253296 FAMRGKMWIBLMQG-UWVGGRQHSA-N 270.279 2.226 0 1 CEAF C[C@@H]1C[C@H](O)[C@@H]2C(=C3CC(C)(C)C[C@@H]31)CO[C@H]2O 2356835956 KVVXWIGSXBNYJY-YDPIIYCHSA-N 252.354 2.085 0 1 CEAF COc1ccc2nc3c(C(=O)O)cccc3nc2c1 34156122 FFSAOGJKQRLGBF-UHFFFAOYSA-N 254.245 2.490 0 1 CEAF CCn1cc(C(=O)NCC2CC2)c(=O)c2cc(F)ccc21 43079846 KWBLAWVDSIDNRH-UHFFFAOYSA-N 288.322 2.300 0 1 CEAF CCOC(=O)c1cc(Cl)[n+]([O-])c2ccccc12 84655470 BXVAFEMWLIYMHG-UHFFFAOYSA-N 251.669 2.303 0 1 CEAF O[C@H]1C[C@]23CC[C@]14C=CCN1CC[C@@]2(c2ccccc2N3)[C@@H]14 238773755 HWJAYYGEOULNGC-NTZUZEMLSA-N 294.398 2.278 0 1 CEAF c1ccc(CCN[C@]23O[C@H]4[C@@H]5[C@H]6C[C@H]([C@@H]52)[C@@H]2[C@@H]6[C@@H]4[C@@H]23)cc1 253658925 BYVQTJXYHQZWAC-HWKKRMKWSA-N 279.383 2.302 0 1 CEAF CN(C)C(=O)c1ccc2nc(-c3cncc(F)c3)[nH]c2c1 587177253 SEEIVBDTRYIGIM-UHFFFAOYSA-N 284.294 2.466 0 1 CEAF CCn1nccc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587433244 WTTBMJLQYUNGAR-BDJLRTHQSA-N 284.315 2.400 0 1 CEAF CC1(C)OC(=O)C[C@H]1c1nc2cc(C(=O)O)c(F)cc2[nH]1 586913346 YKXDHYIGZMDKMZ-ZETCQYMHSA-N 292.266 2.209 0 1 CEAF NC(=O)Nc1cccc(-c2nc3cnc(Cl)[nH]c-3n2)c1 587242610 VQXVFNAHTLWPGM-UHFFFAOYSA-N 288.698 2.116 0 1 CEAF COc1cccc([C@@H](C)Cc2nc3c(O)ncnc3[nH]2)c1 587931260 MXVGRJIEVCVKGN-VIFPVBQESA-N 284.319 2.413 0 1 CEAF N[C@H](CC(=O)Nc1ccc(Cl)c(Cl)c1)N=O 957590566 AVUFBORSQGDFQF-QMMMGPOBSA-N 262.096 2.373 0 1 CEAF O=c1nc2ccccn2cc1Cc1ccc(F)cc1 169331061 BDABLGBGTKLLBK-UHFFFAOYSA-N 254.264 2.424 0 1 CEAF CN1CCN([C@@H]2C[C@@H]2CNCc2ccc(Cl)cc2)CC1 1857568718 POEBZLTYQNQAIO-GDBMZVCRSA-N 293.842 2.066 0 1 CEAF COC(=O)c1c(C)cc2c(c1O)[C@H]1CC(=O)C[C@](C)(C1)O2 14696259 FDHGGZIWOGOPMQ-FVMDXXJSSA-N 290.315 2.475 0 1 CEAF CO[C@@]12C[C@H]3CCC[C@@H](C)[C@@]3(C)[C@@H](O)C1=C(C)C(=O)O2 15055179 UTOHVMLCPJSXEB-HVCVOHAOSA-N 280.364 2.410 0 1 CEAF endogenous,in-man Cc1ccc([C@H]2C[C@H]3C[C@H]4OC(=O)[C@H]2[C@@H]4N3C)cc1 169345121 MSYSJNYWJVZRGL-NJVJYBDUSA-N 257.333 2.097 0 1 CEAF O=c1n(CC2CC2)ccc2nc(COc3ccccc3)cn12 203691889 XPMKAMARGKDWAL-UHFFFAOYSA-N 295.342 2.485 0 1 CEAF CC(C)CC1=N/C(=C\c2ccc(F)cc2)C(=O)NC1=O 4623483 AYEVZXDORFCQSD-JYRVWZFOSA-N 274.295 2.310 0 1 CEAF CC(C)(C)c1noc(-c2ccccc2)c1C(=O)NCCO 2483753 BKXYUMGFCWHYMJ-UHFFFAOYSA-N 288.347 2.361 0 1 CEAF CC1=C(c2ccc(C)cc2)S(=O)(=O)N=C1NC(C)C 20465449 YWIUWWRXEIAFLS-UHFFFAOYSA-N 278.377 2.466 0 1 CEAF CC(C)=CCC/C(C)=C/CN1CCN(CCO)CC1 22454786 IWMBNFWPPJGICO-FRKPEAEDSA-N 266.429 2.289 0 1 CEAF O=C1Nc2ccccc2CN[C@@H]1Cc1ccccc1 28956390 AHNJSMZSFVDCJF-OAHLLOKOSA-N 252.317 2.340 0 1 CEAF CCOC(=O)Nc1ccnc(NC(=O)OCC)c1 27305505 VRWKSHUDHCTCGZ-UHFFFAOYSA-N 253.258 2.218 0 1 CEAF CC[C@H](C)[C@@H]1NC(=O)C2=Cc3ccc(O)cc3N(C)[C@@H]21 2356859735 TYBVEXXVDILWCB-LNHVQRHZSA-N 272.348 2.139 0 1 CEAF CC(C)N1CC[C@@]1(C)C(=O)Nc1nc2ccccc2[nH]1 61903035 DNXWEATYIABGMC-HNNXBMFYSA-N 272.352 2.374 0 3 CEAF Cc1nc(-c2cccs2)n(CCN2CCNCC2)c1C 1911581154 IPDIXPFLXRQYGE-UHFFFAOYSA-N 290.436 2.134 0 1 CEAF CCc1cc(=O)oc2cc3c(c(O)c12)C(=O)C[C@H](C)O3 40975040 WVGKJNYHUAJCFC-ZETCQYMHSA-N 274.272 2.415 0 1 CEAF O=C(NCCc1cccc(F)c1)c1cc2ccccn2n1 40785834 QXPGKVMOHUNAKG-UHFFFAOYSA-N 283.306 2.446 0 3 CEAF NOCCCCOc1ccc(Br)cc1 45227867 TZLNMOMZILMQBP-UHFFFAOYSA-N 260.131 2.498 0 1 CEAF O=C1OC2(CC2)CN1c1ccc(C#Cc2cccnc2)cn1 144978916 ZXRANHVDPNPSDO-UHFFFAOYSA-N 291.310 2.366 0 1 CEAF C[C@@H]1C=C2C(=O)OC[C@H]2[C@H](O)[C@@H]2CC(C)(C)C[C@@H]12 238776287 WAZRIBIDVKNFFE-YHALQVAKSA-N 250.338 2.149 0 1 CEAF CCNC(=O)CCc1nc2cccc(Cl)c2[nH]1 587230824 MYEVEEUICFVKDJ-UHFFFAOYSA-N 251.717 2.285 0 1 CEAF Nc1ncccc1Cc1nc2c(Cl)ccnc2[nH]1 587254500 KFGLMXWKSJMVDA-UHFFFAOYSA-N 259.700 2.179 0 1 CEAF COC[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587590958 DSOWUPHVQGUQJR-ZIAGYGMSSA-N 286.283 2.369 0 1 CEAF c1ccc(C[C@H]2N[C@@H](c3nc4ncc[nH]c-4n3)CS2)cc1 587041703 OVKYBBULLJLPCP-NEPJUHHUSA-N 297.387 2.251 0 1 CEAF N[C@]1(c2nc3cccnc3[nH]2)C[C@H]1c1ccccc1F 587156639 OOUKYBFTFXMQRB-ZUZCIYMTSA-N 268.295 2.439 0 1 CEAF CCC[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 1857652916 MYMDQSPIKOLZAO-CYBMUJFWSA-N 267.279 2.244 0 1 CEAF Nc1nc(-c2ccccn2)nc(N)c1Cc1ccccc1 116191372 DCIAOGNUZCRUCZ-UHFFFAOYSA-N 277.331 2.294 0 1 CEAF O=C(c1coc(-c2ccc(F)cc2)n1)n1cccn1 1772640503 FUFTUEHQOWHFTN-UHFFFAOYSA-N 257.224 2.366 0 1 CEAF CC(C)COc1ncnc2[nH]cc(/C=C/C(=O)O)c12 1772569864 OQDJNLKOMYTWEB-ONEGZZNKSA-N 261.281 2.091 0 1 CEAF Cc1ncccc1OCc1cccc2nc(N)nc(N)c12 1772628599 DQAAUHWZLOHBJA-UHFFFAOYSA-N 281.319 2.077 0 1 CEAF COc1ccc2oc(C=C[S@](C)=O)cc(=O)c2c1 2356336847 OGHRWNHXJDCWDO-SFHVURJKSA-N 264.302 2.151 0 1 CEAF O=C1NCCn2cc([C@H](O)c3ccccc3)c3cccc1c32 3832194 PWWOQBLCBMLCNU-QGZVFWFLSA-N 292.338 2.466 0 1 CEAF C[C@@]12CCC[C@@](O)(C1)[C@@H]1C[C@]3(CC[C@H](CO)C3)[C@@H]1[C@H](O)C2 2356351943 ISRUEVDBKYNTDC-AHXQUXCHSA-N 294.435 2.477 0 1 CEAF CC(C)CSc1cccc(OS(C)(=O)=O)n1 103180087 BBPAPSVFSDRUHU-UHFFFAOYSA-N 261.368 2.168 0 1 CEAF COC1=N[C@H](C(C)C)C(OC)=N[C@H]1[C@H]1CCC[C@@H](O)C1 27990890 PGKCEVWYEDFWGO-LOWDOPEQSA-N 282.384 2.034 0 1 CEAF COc1ccc(C(=O)O[C@@H]2C[C@@H]3CCC[C@@H]2N3)cc1 100858337 KLOGCBKESFNFLP-FPMFFAJLSA-N 261.321 2.135 0 1 CEAF COCc1c(OC)cc(C(C)=CC(C)=CC(=O)O)oc1=O 2356722245 AOQHUVRBRIOYHU-UHFFFAOYSA-N 294.303 2.229 0 1 CEAF O=c1c2cccnc2nc2n1Cc1cc3ccccc3nc1-2 28874386 VENRGFHDRORCGZ-UHFFFAOYSA-N 286.294 2.368 0 1 CEAF CO[C@H]1C(=O)N(SC)[C@H]1c1cc(F)c(F)c(F)c1 40424208 QUNAAHQWWVHVOS-VHSXEESVSA-N 277.267 2.280 0 1 CEAF CC/C(=C/c1ccccc1OC[C@H](O)CNC(C)C)CO 40466421 NSELJLYSHRXTMA-IHWMJMDHSA-N 293.407 2.210 0 1 CEAF c1ccc(CCN[C@H]2[C@H]3[C@H]4C[C@@H]5[C@H]6[C@@H](C[C@H]53)[C@@H]2[C@@H]64)nc1 261093134 DUZKXKAAUHDBQA-DCUVKMTDSA-N 266.388 2.360 0 1 CEAF CC1(C)C[C@@H]2[C@](O)(C1)C[C@@]1(O)CC(=O)C(C)(C)[C@]21C 621430846 AEFPJFUGYWOBHS-MVWHLILJSA-N 266.381 2.294 0 1 CEAF CC(C)(C)C1=C(C(=O)O)N2C(=O)/C(=C\c3ccoc3)[C@@H]2O1 299828937 JOJRFGPJDJBACK-PPGNKHEKSA-N 289.287 2.204 0 1 CEAF Cc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1 587562120 YONMIAUBBXCKAF-UHFFFAOYSA-N 253.261 2.411 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(CO)o1)O2 587407604 DDKATQHIGKQWGQ-AWEZNQCLSA-N 273.288 2.369 0 1 CEAF Nc1ncccc1Cc1nc2cc(Cl)cnc2[nH]1 587254673 WPGNYLFCMJXDBC-UHFFFAOYSA-N 259.700 2.179 0 1 CEAF Cc1ccc2nc(CSC(C)(C)C(=O)O)[nH]c2n1 586960618 XWEAZERHOMNJPX-UHFFFAOYSA-N 265.338 2.363 0 1 CEAF Cc1cc(Br)cc2nc(CC(=O)N(C)C)[nH]c12 587196730 BBGJLLCCKOKVSJ-UHFFFAOYSA-N 296.168 2.265 0 1 CEAF Cc1ccc2nc([C@@H](C)NC(=O)CC(F)(F)F)[nH]c2n1 587094435 RWOGHNYXVANXTF-SSDOTTSWSA-N 286.257 2.396 0 1 CEAF Oc1cc(NCCc2ccccc2Cl)nc(O)n1 1857587272 DIBGVYVADSYRJC-UHFFFAOYSA-N 265.700 2.196 0 1 CEAF O=C(NCc1ccccn1)n1sc2ccccc2c1=O 169311116 YCLQCQOOBCWUJE-UHFFFAOYSA-N 285.328 2.216 0 1 CEAF COc1cc2[nH]c(N(C)C)cc(=O)c2cc1-c1cnco1 27335 PWSNZXGOSSLDOM-UHFFFAOYSA-N 285.303 2.258 0 1 CEAF O[C@@H]1C[C@H](C2CCCCC2)[C@H](NCC2CCCC2)[C@H]1O 2356286153 VDPPYPQWYRAEJD-NCOADZHNSA-N 281.440 2.457 0 1 CEAF O=C(/C=C(\O)C(=O)O)Nc1ccc(Cl)c(Cl)c1 101398577 CVYMRUIVDPNURY-YWEYNIOJSA-N 276.075 2.458 0 1 CEAF 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280.295 2.439 0 1 CEAF COc1ccc(-c2nc3c(C(N)=O)cccc3n2C)cc1 13834542 OUYLJUGKAHFFAR-UHFFFAOYSA-N 281.315 2.348 0 1 CEAF CC(C)NS(=O)(=O)Cc1noc2ccc(Cl)cc12 169335027 GPIDYFYKHNAMOU-UHFFFAOYSA-N 288.756 2.309 0 1 CEAF NCCCCNc1nc(-c2ccncc2)nc2cnccc12 1857541148 HXPKGSVUBKACMM-UHFFFAOYSA-N 294.362 2.238 0 1 CEAF COc1cc(O)c2c(c1)[C@@H]1OC(C)(C)OC[C@H]1CC2=O 2356334588 JWWOQLHYFRLQJM-XLKFXECMSA-N 278.304 2.427 0 1 CEAF CC1=C2C[C@@H]3[C@H](C)CC[C@H](O)[C@]3(C)C[C@H]2OC1=O 2356407190 RZNATETXOLMHBQ-SQZVEJEYSA-N 250.338 2.435 0 1 CEAF Cc1cc(C(=O)Nc2ccc([C@@H]3CNCCO3)cc2)ccn1 117719100 VXZQQIGMIDKMCY-INIZCTEOSA-N 297.358 2.303 0 1 CEAF COC(=O)[C@H](c1ccccc1OC)[C@@]1(C)CCCCN1 64426893 GRAQQBGRYNWPQA-GOEBONIOSA-N 277.364 2.484 0 1 CEAF COC1=C(O)[C@H](O)C=C2O[C@H](c3ccc(O)cc3)C=C[C@H]21 2356805805 ADQQVHMDOOMCAM-UPJWGTAASA-N 288.299 2.310 0 1 CEAF CN1CC[C@]23CC(=O)CC[C@H]2[C@H]1Cc1cc(O)ccc13 64415763 VKPGFWIZROPQCW-GVDBMIGSSA-N 271.360 2.259 0 1 CEAF N=C(N)N1N=C(c2ccccc2)C[C@H]1c1ccncc1 72175535 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28261206 KSDRGEMHUNYOQD-AWEZNQCLSA-N 287.383 2.456 0 1 CEAF O=C1NC(=O)C(N2CCc3ccccc32)=C1c1ccccc1 27728914 BEFCXTINFXRNDQ-UHFFFAOYSA-N 290.322 2.117 0 1 CEAF CC(C=CC1CC1)=C[C@@H]1[C@H](O)[C@](C)(O)C2=C(O)C=CCN21 2356851255 QFOGFRSUPSLPEO-XOKHGSTOSA-N 289.375 2.034 0 1 CEAF CCCCCC[C@H](O)/C=C/C[C@H]1C(=O)CC[C@H](O)C1=O 37869086 WASRVTIOPMDOIM-IVKBPMCGSA-N 282.380 2.173 0 1 CEAF COc1ccc([C@@](C)(O)c2nc(=N)[nH]c3ccccc23)cc1 1911578805 OELSGWWDTAMGMR-QGZVFWFLSA-N 295.342 2.307 0 1 CEAF O=C(O)CN1C(=O)CSc2ccc(C(F)(F)F)cc21 34098835 ZEKCNEYYWUBSOY-UHFFFAOYSA-N 291.250 2.229 0 1 CEAF Cc1cccc(Cc2ncc3c(n2)CCNCC3)c1 71341052 YJSHACXMERNKPI-UHFFFAOYSA-N 253.349 2.064 0 1 CEAF COC(=O)c1c(O)c2c(c(C)c1OC)[C@H](C)[C@@H](C)OC2=O 138139491 ZBHZUHLBPGCZPP-HTRCEHHLSA-N 294.303 2.158 0 1 CEAF CC(C)[C@@H]1CC[C@@](C)(O)[C@H]2CC[C@@](C)(O)C[C@]12O 238754796 LTYSCRGHSLEUTB-JARUQAPTSA-N 256.386 2.086 0 1 CEAF Nc1cnc2c(-c3c(F)cccc3F)cccn2c1=O 96142673 AMMNITAEKXLTKI-UHFFFAOYSA-N 273.242 2.222 0 1 CEAF C=CS(=O)(=O)NCCc1c[nH]c2cccc(Cl)c12 618017760 PAVVYRPKWYFGRP-UHFFFAOYSA-N 284.768 2.427 0 1 CEAF O[C@@]12[C@@H]3[C@H]4C[C@@H]5[C@@H]3[C@H]([C@H]3[C@H]5[C@@H]4[C@H]31)N2CCCc1ccccc1 261102272 GOYQRMVWIWPDFU-UIRBRWPFSA-N 293.410 2.380 0 1 CEAF O=C1CCc2cccc(OCCCCCNO)c2N1 299839220 QWJCWILTFJIAIX-UHFFFAOYSA-N 264.325 2.099 0 1 CEAF CN1Cc2cc(O)ccc2N(C)[C@H]1c1ccncc1 653718509 OVWJOMXHLUFNTI-HNNXBMFYSA-N 255.321 2.368 0 1 CEAF CN[C@H](c1cccnc1)c1nc2ccc(OC)cc2[nH]1 587224142 FLGYVZLPBYWTLF-CQSZACIVSA-N 268.320 2.275 0 1 CEAF COC(=O)c1c(-c2cnn(C)c2)[nH]c2c(C(=O)O)cccc12 587639559 ZNEUYGVUGVCMPL-UHFFFAOYSA-N 299.286 2.053 0 1 CEAF Nc1cccc2c1CCN(CCCOC1CCOCC1)C2 584905136 LJEGYFBKFOMGEW-UHFFFAOYSA-N 290.407 2.213 0 1 CEAF in-vitro CCCc1c(O)ccc2c1O[C@H](c1cnc(=N)[nH]c1)CC2=O 587473588 YEAIMZOPRZLEDZ-AWEZNQCLSA-N 299.330 2.254 0 1 CEAF Oc1nc(O)c2ccc(-c3ccc(F)cc3)nc2n1 587369139 CPHYEQBLTDKQQR-UHFFFAOYSA-N 257.224 2.242 0 1 CEAF NC(=O)c1ccc2nc(-c3ncccc3Cl)[nH]c2c1 587065795 XZDHAELLSNZCKI-UHFFFAOYSA-N 272.695 2.377 0 1 CEAF NCc1cc(=O)c2ccc(Br)cc2o1 1857589909 KVIJNDBPPXZWHL-UHFFFAOYSA-N 254.083 2.014 0 1 CEAF N=c1[nH][nH]c2ccc(NC(=O)c3ccccc3)cc12 1857617163 NHMFXERCWBPTCW-UHFFFAOYSA-N 252.277 2.228 0 1 CEAF CCCc1noc(CN(CC2CC2)C[C@H]2CCCO2)n1 11662112 LFUAGGHXLIOFBF-CYBMUJFWSA-N 279.384 2.413 0 1 CEAF Cc1cc(O)cc2cc3c(c(O)c12)C(=O)[C@H](O)CC3 15252663 INDWVRYSFIGJBR-LLVKDONJSA-N 258.273 2.049 0 1 CEAF Cc1onc(C(C)(C)C)c1C(=O)N[C@@H]1CCCC[C@@H]1O 775572 VHDUZONHHBHJNL-MNOVXSKESA-N 280.368 2.314 0 1 CEAF Cc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12 28648694 AGFGRXKCGSEPDU-UHFFFAOYSA-N 290.326 2.401 0 1 CEAF CC1(C)CCC(=O)[C@H]2[C@@H]3C(=CC[C@H]21)CO[C@@H]3OC=O 100824248 MIBOGOAYMHICPV-VZZFWQQMSA-N 264.321 2.084 0 1 CEAF endogenous,in-man NC(=S)CCCN1N=C(c2ccccc2)CCC1=O 28106273 KSMSEBJEVIMGJB-UHFFFAOYSA-N 275.377 2.079 0 1 CEAF COc1ccc(O)c2c1C(=O)O[C@H](CCC[C@@H](C)O)C2 2356468735 OLSLXAFCJSSETB-NXEZZACHSA-N 280.320 2.033 0 1 CEAF CC1=C2[C@H](CC1)[C@](C)(O)CC[C@H]1[C@@H](C)C(=O)O[C@@H]21 2356524334 ZSJFYGQONSAOAX-PQNYFRGHSA-N 250.338 2.435 0 1 CEAF C=C1C=C(C)c2cc3c(CO)cc(O)nc3c(O)c2N1 2356785387 ADJCWYMIFUCCRW-UHFFFAOYSA-N 270.288 2.481 0 1 CEAF Nc1nc(-c2cccc(C(F)(F)F)c2)cc(=O)[nH]1 65421987 HYLJVWDHSDZSRO-UHFFFAOYSA-N 255.199 2.038 0 1 CEAF O=C1CN[C@@H](Cc2ccccc2)[C@@H](Cc2ccccc2)O1 84847709 IAVACZYPLOGSSI-DLBZAZTESA-N 281.355 2.355 0 1 CEAF CN(C)CC[C@@H](c1ccc(F)cc1F)N1CCOCC1 148990929 ONLLHTKWUBCLOO-HNNXBMFYSA-N 284.350 2.290 0 1 CEAF CC(C)(O)[C@H]1C[C@H]2[C@H](CCC[C@@]2(C)O)[C@](C)(O)C1 238788619 WCKQGQXEKVJEPA-JQPXUNLUSA-N 256.386 2.086 0 1 CEAF COC[C@@H](C)Nc1nc(N2CCC[C@H]2C)ncc1C 299885053 UWRDRGULHFOLGN-VXGBXAGGSA-N 264.373 2.221 0 1 CEAF CC(C)(C)c1ccc2nc(-c3c[nH]c(=N)nc3O)[nH]c2c1 587253685 NDHPABDMTUHOLZ-UHFFFAOYSA-N 283.335 2.436 0 1 CEAF Nc1ccnc2[nH]c(C[C@H]3CCc4occc4C3=O)nc12 586907954 PDORUAITKKGWMD-MRVPVSSYSA-N 282.303 2.121 0 1 CEAF CC(=O)[C@H](c1cc2c3c(cccc3n1)CC2)[C@H]1CCC(=O)N1 587211744 KYRNMZAKZCBAPL-PBHICJAKSA-N 294.354 2.285 0 1 CEAF CC[C@@]1(C(N)=O)CC(=O)c2ccc3c(c2O1)CCCC3 587512142 UQUQOFWETMFYJU-INIZCTEOSA-N 273.332 2.165 0 1 CEAF COc1cc2c3c(c1)O[C@]1(CCNCC1(C)C)[C@@H](C2)C3=O 587438087 CFZAXYZWHAFUPV-YVEFUNNKSA-N 287.359 2.201 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(Cc1nc(C)no1)O2 587394562 HKWATRSYNRKXQR-OAHLLOKOSA-N 287.319 2.235 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)CC[C@H]1C 587406807 VOMRYVJZCUXIQO-PSLIRLAXSA-N 259.305 2.280 0 1 CEAF COC(=O)[C@H]1C(=O)Cc2nc3cccc4c3c(c2[C@@H]1C)CC4 587214926 XJFOHUQPOLFMOQ-XXFAHNHDSA-N 295.338 2.351 0 1 CEAF Cn1cc(-c2ncc(-c3nc4cnccc4[nH]3)s2)cn1 587022109 UHSOEYKAADSCAC-UHFFFAOYSA-N 282.332 2.482 0 1 CEAF O=C(O)Cc1cc(=O)n(-c2ccc(Cl)cc2Cl)[nH]1 957589321 HJPDZOLYLQGEES-UHFFFAOYSA-N 287.102 2.100 0 1 CEAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@H](CC[C@@H]2CCCO2)N1 962917362 GETGEBMDCAZJSR-CFVMTHIKSA-N 293.338 2.425 0 1 CEAF C[C@@]1(c2ccccc2C(=O)O)NCCc2ccc(O)cc21 963353275 PQRGEOGBYAXCRM-KRWDZBQOSA-N 283.327 2.500 0 1 CEAF CO[C@@H]1C2=C(C)C(=O)O[C@@H]2C[C@@H]2CC[C@@H](O)[C@@H](C)[C@]21C 13486217 OBOOZVIHEDVWHF-GKQZUOSZSA-N 280.364 2.060 0 1 CEAF endogenous,in-man CNC(=S)N[C@H](C)[C@H]1CCCc2cc(C)cnc21 169319393 UBOWHJAEJLIXMR-ZYHUDNBSSA-N 263.410 2.292 0 1 CEAF CC1(C)[C@@H]2CC[C@@]1([C@H](O)CN1CCCCC1)C(=O)C2 169333704 HBXPJSRVQDQRSN-XPKDYRNWSA-N 265.397 2.229 0 1 CEAF Nc1n[nH]c2c3c(oc(=O)c12)-c1ccccc1SC3 169335191 PEAMNKDSWBXTFN-UHFFFAOYSA-N 271.301 2.371 0 1 CEAF COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCCSC)[C@@H]1C 169712625 DFMUNRRJZBYGHI-LDYMZIIASA-N 299.392 2.066 0 1 CEAF CCCC[C@@H](CO)Nc1nc(N)nc2ccccc12 1547437 NJBAKXDOLUIMFA-JTQLQIEISA-N 260.341 2.175 0 1 CEAF CN(C)S(=O)(=O)n1c2ccccc2c2cc(N)ccc21 27096444 MDDHZABFXIYGFT-UHFFFAOYSA-N 289.360 2.031 0 1 CEAF C[C@@H]1C[C@H]2CC(=O)[C@H]3CCC(=O)N4CCC[C@@H]2[C@@]34C1 2356418622 PQQYUJVCTIAAEB-OHHDELOUSA-N 261.365 2.393 0 1 CEAF Cc1cc(NCCN2CCOCC2)nnc1-c1ccccc1 28758817 QZDBRTXRMVHGFC-UHFFFAOYSA-N 298.390 2.196 0 1 CEAF CCO[C@]1(C)CC[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2C(C)=CC[C@@]21O 2356579309 XQRDLQSREIYMDZ-FGKYSUEKSA-N 294.391 2.450 0 1 CEAF CC(C)(C)c1ccc(N2C(N)=NC(N)=NC2(C)C)cc1 25967439 VBVURTIHSKZQNP-UHFFFAOYSA-N 273.384 2.170 0 1 CEAF CN(C)CCCOc1ccc(-c2cccc3nncn23)cn1 61926737 YLBQOTVQXHOOQA-UHFFFAOYSA-N 297.362 2.122 0 3 CEAF COC1=C2C=CC=C[C@@H]2N(C)C2=C1C[C@@H](C(C)(C)O)O2 2356867513 WSJZEISMRSJYBX-STQMWFEESA-N 275.348 2.098 0 1 CEAF COc1ccc(CNC(=O)C2=CC(C)(C)NC2(C)C)cc1 33877632 YHAZXGGHTNGJSC-UHFFFAOYSA-N 288.391 2.398 0 1 CEAF CCCCC(=O)OCc1coc2cc(O)cc(O)c2c1=O 49068961 DGTQAWZXPVTCMQ-UHFFFAOYSA-N 292.287 2.438 0 1 CEAF CNc1nc(N2CC[C@H](NC)C2)nc2ccc(Cl)cc12 40980010 AHBHRWUKLFIOIQ-JTQLQIEISA-N 291.786 2.123 0 1 CEAF Cc1ccncc1N1CCN(c2cnc3ccccn23)C1=O 148362348 UKKJFFSZHPJOBR-UHFFFAOYSA-N 293.330 2.484 0 1 CEAF CC1(C)C[C@H]2[C@@H](C1)[C@H](O)c1cncc(O)c1[C@]2(C)O 238784281 JIIQTQADQWROKF-XGUWZRRLSA-N 263.337 2.094 0 1 CEAF Cc1ccc(CC(=O)N[C@H]2COc3ncccc32)cc1 146649988 VRXMINAVKJKXOR-AWEZNQCLSA-N 268.316 2.182 0 1 CEAF CO[C@H]1CN(Cc2ccc(F)c(F)c2)C[C@@]12CCCO2 299851516 KJXPLVJKRVUDKQ-GJZGRUSLSA-N 283.318 2.345 0 1 CEAF Cc1c[nH]c(C)c1-c1ccc2c(O)nc(O)nc2n1 587554269 HVWJCKHEWWJFCY-UHFFFAOYSA-N 256.265 2.048 0 1 CEAF C[C@@H]1C(=O)CC[C@@H]1Cc1nc2ccc([C@@H](N)N=O)cc2[nH]1 587963317 MPFMUILFONMUBQ-QQXLSSBLSA-N 286.335 2.444 0 1 CEAF COc1ccc2nc([C@H](C)n3cc(Cl)cn3)[nH]c2n1 587082120 KUXAYANICMVGGB-ZETCQYMHSA-N 277.715 2.426 0 1 CEAF FC(F)(F)c1cccnc1-c1nc2cncnc2[nH]1 587109223 VSNLQUOVJLGCRC-UHFFFAOYSA-N 265.198 2.434 0 1 CEAF Cc1cc2[nH]c([C@H]3CC(=O)OC3(C)C)nc2c(C)n1 586907612 IFBGFIMUKVPQTM-SECBINFHSA-N 259.309 2.384 0 1 CEAF CC(=O)CC/C=C/Cc1cc2c(O)nc(O)nc2nc1C 587561466 QPWYQKIQTASFCF-HWKANZROSA-N 287.319 2.212 0 1 CEAF Cc1ccnc2c1CCN[C@H]2c1sc(N(C)C)nc1C 963073187 PIAXMTWJKCMIGA-CYBMUJFWSA-N 288.420 2.456 0 1 CEAF COc1ccc2ccn(CCNC(=O)C(F)(F)F)c2c1 13763019 MSPYNSBCMGNIHE-UHFFFAOYSA-N 286.253 2.328 0 1 CEAF CC(=O)[C@]12C[C@H](C(C)(C)O)CC[C@@]1(C)CC[C@@H]2O 15060763 MVIRDLIVVBWEQK-DHMWGJHJSA-N 254.370 2.294 0 1 CEAF C[C@@H]1O[C@@H](COCc2ccccc2)Cc2n[nH]c(O)c21 169304186 GHECSRYOMHDBEL-CMPLNLGQSA-N 274.320 2.334 0 3 CEAF O=c1cc(Sc2cccc3ccccc23)nc(O)n1O 1857775128 PZCHTGMFZMPABI-UHFFFAOYSA-N 286.312 2.491 0 1 CEAF CC(=O)Nc1ccc2c(c1)-c1ccccc1S2(=O)=O 26178859 YNQPZBJSVWSESM-UHFFFAOYSA-N 273.313 2.458 0 1 CEAF O=C(c1ccc(Cl)c(F)c1F)N1CCOCC1 1120345 ASRFYYOEVMAQID-UHFFFAOYSA-N 261.655 2.091 0 3 CEAF COc1cccc(C(F)(F)F)c1[C@H]1OC(=O)NC1=O 27867610 UBRIQHBKKQYQKL-MRVPVSSYSA-N 275.182 2.022 0 1 CEAF CC(=O)N1C[C@@H]2[C@H](c3ccccc3)[C@H](C1)N2CC(F)(F)F 100083139 WEIKFCGNJVWZGX-WDNDVIMCSA-N 298.308 2.247 0 1 CEAF COc1cccc(NC(=O)[C@H]2C(=O)N(C)c3ccccc32)c1 104687872 LJUBCQLAFDJLJG-HNNXBMFYSA-N 296.326 2.394 0 1 CEAF CCOC(=O)c1c(C)nc2c(cnn2CC)c1N(C)C 26574397 FQDGRYXAXMKZLD-UHFFFAOYSA-N 276.340 2.002 0 1 CEAF Cc1cc(-c2ccccc2)n[n+]([C@@H](C)CCC(=O)O)c1N 26501556 QOVKGFUTRMBPDQ-LBPRGKRZSA-O 286.355 2.353 0 1 CEAF CCCC[C@H](C)NC[C@H](O)c1cc(O)cc(O)c1 28652219 HJBVVZKHZKVCCY-HZMBPMFUSA-N 253.342 2.300 0 1 CEAF COC(=O)[C@H]1[C@@H]2CC[C@H](C[C@H]1c1ccc(OC)cc1)N2C 26649145 GNESBMMZVPTREH-SYAUCNOPSA-N 289.375 2.435 0 1 CEAF CCn1c(=O)c(=O)[nH]c2cc(Cl)c(Cl)cc21 27859948 KNQYKTPBDSEUQH-UHFFFAOYSA-N 259.092 2.017 0 1 CEAF CCCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN 29127624 UJXZJZLGZRRPNH-GOEBONIOSA-N 260.381 2.162 0 1 CEAF NC(=S)N1N=C(c2ccc[nH]2)C[C@H]1c1cccs1 49036973 GVFLIUBSFBEKCJ-JTQLQIEISA-N 276.390 2.471 0 1 CEAF COc1cccc2c1O[C@@]1(OC(=O)c3ccccc31)C2=O 95587449 RJOXRNWRSULWQC-INIZCTEOSA-N 282.251 2.294 0 1 CEAF CC1=CC2=N[C@@H]3CCN(C)CCC[C@@]24[C@H](CC(=O)[C@@H]34)C1 238755525 NZKBZKCUTLIPCD-NSNWQYSKSA-N 272.392 2.467 0 1 CEAF N=c1[nH]ccc2nc(C[C@@H](N)c3ccccc3Cl)[nH]c12 587059753 VBCPOTPCAZATNA-SNVBAGLBSA-N 287.754 2.266 0 1 CEAF COc1cc2c3c(c1)O[C@](C)([C@H](C)OC(C)=O)[C@@H](C2)C3=O 587438270 DOSOLKNFWLSACA-YYDSMBMDSA-N 290.315 2.153 0 1 CEAF O=C(O)Cc1ccc(Cc2nc3cc(F)cnc3[nH]2)cc1 587962134 SEIXFLBBSLYMSS-UHFFFAOYSA-N 285.278 2.315 0 1 CEAF COc1ccc(Cc2nc3ncc[nH]c-3n2)c(F)c1 587149351 RAFLRNCSBFFKJO-UHFFFAOYSA-N 258.256 2.043 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ncc(F)cn1)O2 587385594 DRCHUDNAYIHCQG-LBPRGKRZSA-N 273.267 2.213 0 1 CEAF CC(C)C[C@H](O)c1nc2cc3c(cc2[nH]1)OCCO3 586900605 HKADPLGWEQNLOF-NSHDSACASA-N 262.309 2.414 0 1 CEAF N=C(N)c1ccc2nc([C@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c2c1 586883751 DJHMCVWKMMTGRA-SCVCMEIPSA-N 294.358 2.486 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(C[C@H](C)C(=O)O)O2 587408567 POKGMVJRYLKMLZ-BJOHPYRUSA-N 277.320 2.412 0 1 CEAF CC(C)[C@H]1CCc2nc3nc(O)nc(O)c3cc2C1 587560862 ARKABLCTBVZCNQ-QMMMGPOBSA-N 259.309 2.197 0 1 CEAF O=C1CCc2cc3nc([C@H]4CC[C@@H](O)CC4)[nH]c3cc2N1 586896149 HZGZZGALTLJPLK-JGZJWPJOSA-N 285.347 2.466 0 1 CEAF O=C1c2ccc(O)cc2O[C@@H](c2ccccc2)[C@@H]1O 13321986 LVCUVLHYCYWHDY-CABCVRRESA-N 256.257 2.070 0 1 CEAF biogenic,in-vitro CCC[C@H](N)C(=O)N1c2ccccc2C[C@H]1c1ncc[nH]1 13492374 DWZSNDHWKPQNMD-JSGCOSHPSA-N 284.363 2.168 0 1 CEAF O=C1Cc2ccc(cc2)Oc2cc(ccc2O)CCOC1=O 14618569 MTLMXGMZDJWCOI-UHFFFAOYSA-N 298.294 2.395 0 1 CEAF COc1cc2c(C(F)(F)F)cc(=O)oc2c(C=O)c1O 165221331 IFWDVLZXZTVYJN-UHFFFAOYSA-N 288.177 2.339 0 1 CEAF Oc1ccc(-c2cccc(-c3ccc(O)nn3)c2)nn1 29467772 STZWBTLEBZNTIX-UHFFFAOYSA-N 266.260 2.012 0 1 CEAF CC[C@@]12CCCC(=O)N1[C@H](CO)[C@@H](c1ccccc1)O2 1616004 ATCFHZPGPVLBLS-FVQBIDKESA-N 275.348 2.238 0 1 CEAF CC(=O)OCC(=C[C@@H]1C=C(CO)CC[C@@H]1C(C)C)C(=O)O 2356323399 BTCRLEWCNSALFZ-DZGCQCFKSA-N 296.363 2.161 0 1 CEAF Nc1ccc(-c2nnc(-c3ccccc3N)o2)c(O)c1 103210478 ABNRKEIDINOCMA-UHFFFAOYSA-N 268.276 2.274 0 1 CEAF CC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)[C@@H]2NC(=O)c1ccco1 103285671 HIPKXIDZDKCKGX-CGEWXTDFSA-N 263.337 2.195 0 1 CEAF CC(=O)Nc1nc2ccc(Cl)cc2n2c(C)nnc12 26375994 VTCQQTGSRKPGMK-UHFFFAOYSA-N 275.699 2.198 0 1 CEAF CCOC(=O)[C@@H]1Nc2c(OC)cccc2[C@H]2OCC[C@@H]21 64649509 XCUDWEUIZVWUCP-LERXQTSPSA-N 277.320 2.130 0 1 CEAF COC(=O)CC1=CC[C@@H]2[C@H](C[C@@H]1C)OC(=O)[C@H]2C 2356541065 FIJYMUJSBPMMPJ-QSFUFRPTSA-N 252.310 2.084 0 1 CEAF CCCn1cc(C(=O)O)c(=O)c2ccc(OC)cc21 1857539722 VGPTWEDVWVXKHN-UHFFFAOYSA-N 261.277 2.118 0 1 CEAF Cc1cnc(NC(=O)C(C)(C)C)cc1CN1CCOCC1 45245225 QJLZKNFBWRBWEU-UHFFFAOYSA-N 291.395 2.207 0 1 CEAF CC(C)CCNc1c2n(c(=O)n(C(C)C)c1=O)[C@@H](C)CN2 82212175 GAHJPYVOGJHZLG-NSHDSACASA-N 294.399 2.035 0 1 CEAF COc1cccc2oc(C(=O)C[S@](C)=O)cc12 198407649 DMDCIAWTQBYABK-KRWDZBQOSA-N 252.291 2.003 0 1 CEAF COc1ccc(NC(=O)NOCCCCCC(=O)O)cc1 95595402 FSPJIPXZCIDFRK-UHFFFAOYSA-N 296.323 2.393 0 1 CEAF Cc1cc(C)c(O)c(-c2ccc3c(O)nc(O)nc3n2)c1 587561024 MBCGBBMZCNJWQX-UHFFFAOYSA-N 283.287 2.425 0 1 CEAF N[C@H](c1ccsc1)c1nc2c(Cl)ncnc2[nH]1 587026282 WLMHVBJYGIGWTB-ZCFIWIBFSA-N 265.729 2.116 0 1 CEAF Oc1nc(O)c2ccc(-c3cccc4ncoc34)nc2n1 587556831 ZVNLTUOMLGYUOQ-UHFFFAOYSA-N 280.243 2.244 0 1 CEAF COC(=O)C(=O)[C@@H]1CCc2c1nc1cccc3c1c2CC3 587214791 URLBAJBJPZEBEH-GFCCVEGCSA-N 281.311 2.105 0 1 CEAF N[C@H](Cc1nc2cncnc2[nH]1)c1ccccc1Cl 587059278 NKFXIRDOCWUVDR-SNVBAGLBSA-N 273.727 2.249 0 1 CEAF 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587393445 GMPXWDMGFMEMMH-CQSZACIVSA-N 269.304 2.382 0 1 CEAF COc1cc(-c2nc3nc(O)nc(O)c3cc2C)ccc1O 587559008 DOHPUTPIZFCTOP-UHFFFAOYSA-N 299.286 2.126 0 1 CEAF Nc1cc2nc([C@]3(N)C[C@H]3c3ccccc3F)[nH]c2cc1N 587158469 XCJYOWQBGROADP-FVMDXXJSSA-N 297.337 2.208 0 1 CEAF O=C(O)c1cccnc1SCc1nc2cnccc2[nH]1 586967633 COFZLWYCMTXJQV-UHFFFAOYSA-N 286.316 2.343 0 1 CEAF COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1cccc(F)c1)N2 13644785 CKYDEMLAGYDNBA-FQUUOJAGSA-N 263.312 2.223 0 1 CEAF COc1ccc(SC)c2c1C[C@@]1(CC2)CN=CN1 13743739 XFZHTDCUJGWEIN-AWEZNQCLSA-N 262.378 2.276 0 1 CEAF COC(=O)CCCC(=O)c1ncc(-c2ccccn2)o1 14980131 RKOGTMPBDGPBFH-UHFFFAOYSA-N 274.276 2.263 0 1 CEAF CC[C@H](C)NC(=O)[C@@H]1CCC(=O)N1Cc1ccc(F)cc1 220939 NRBKDHAIUJRTHV-FZMZJTMJSA-N 292.354 2.231 0 1 CEAF Cc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2c2nn[nH]n2)N3C)cc1 100773472 IRDNGZDBZVKRTL-TUVASFSCSA-N 283.379 2.242 0 1 CEAF CCCC[C@H](N)[P@](=O)(O)[C@@H](O)c1ccc(O)cc1 58523730 HSGZISNBYGKULH-VXGBXAGGSA-N 273.269 2.129 0 1 CEAF CCc1c(NCCCCc2ccccc2)[nH]c(=O)[nH]c1=O 26578140 QAOKLMOJRXYLSR-UHFFFAOYSA-N 287.363 2.060 0 1 CEAF CCn1ccc(=O)n2nc(-c3ccc(C)cc3)cc12 29415265 YJRGQZOEZXSBDC-UHFFFAOYSA-N 253.305 2.491 0 1 CEAF CC(C)C(=O)[C@](O)(Cn1cncn1)c1ccc(Cl)cc1 26005383 YOVWXHDIJVHRLM-AWEZNQCLSA-N 293.754 2.044 0 1 CEAF COc1ccc2nc(N)n3nc(-c4ccco4)nc3c2c1 25975887 LFLJKBYCYRZHHS-UHFFFAOYSA-N 281.275 2.128 0 1 CEAF Cn1cc(-c2csc([C@@](C)(O)c3cccnc3)n2)cn1 61895564 NFAYQQILELUYSQ-AWEZNQCLSA-N 286.360 2.194 0 3 CEAF CN1C(=O)[C@H](Cc2c[nH]c3cc(Cl)ccc23)NC1=S 28526219 WCRUZPSKSRLVDR-NSHDSACASA-N 293.779 2.079 0 1 CEAF COC(=O)[C@@H]1CN(C(C)=O)CC[C@@H]1c1ccc(Cl)cc1 26939045 DBCDKLGCYXZMGL-ZIAGYGMSSA-N 295.766 2.465 0 1 CEAF CN1CC[C@@](c2ccccc2)(N2CCCCC2)C1=O 71318895 LBPAWUSEFJACHD-INIZCTEOSA-N 258.365 2.230 0 1 CEAF Nc1ncn(Cc2ccc(Cl)cc2)c2ncnc1-2 32155441 KGWAEWVHBHIJKP-UHFFFAOYSA-N 259.700 2.062 0 1 CEAF CNC(=S)N1NC2=C(CCCC2)[C@H]1c1ccco1 45391747 KYJGZBFCLPEGEX-LBPRGKRZSA-N 263.366 2.473 0 1 CEAF CC(C)Oc1cc(O)cc(S(=O)(=O)c2ccccc2)n1 40862006 FVDSNQMIDMNSNH-UHFFFAOYSA-N 293.344 2.407 0 1 CEAF N=C1N=C(N)NC2(CCCCC2)N1OCC1CCCCC1 45302837 XRQKJYAKEYJMFD-UHFFFAOYSA-N 293.415 2.313 0 1 CEAF C/C=C1\C[C@H]2C=Nc3c(ccc(OC)c3O)C(=O)N2C1 43018495 FOMJEHKAWAOFOV-RZCNENHTSA-N 272.304 2.278 0 1 CEAF NC(=O)Nc1cc(-c2ccnn2-c2ccccc2)ccn1 141313096 JXBFPZIBFVLMJE-UHFFFAOYSA-N 279.303 2.425 0 1 CEAF CC(C)(O)[C@@H]1CC[C@@]2(C)CC(=O)C[C@@](C)(O)[C@H]2C1 238731599 NBAJBZOIIQJWIG-UEEZHKSASA-N 254.370 2.294 0 1 CEAF CNC(=O)OCC[C@H](C)N(C)Cc1ccccc1 473087907 MEYYIMXFEIQZDF-LBPRGKRZSA-N 250.342 2.253 0 1 CEAF CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@]12C(=O)N(C)c1ccccc12 653886001 SBBJHDXTLYVHCY-XHUUTOEUSA-N 297.354 2.286 0 1 CEAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12COC2 587616140 IMGPGDRNEYHNPF-ZDUSSCGKSA-N 284.267 2.123 0 1 CEAF O=C(c1ccc(O)nn1)n1nc2cc1Oc1ccc(F)cc1-2 587874930 JTEZOMKWWMGMLY-UHFFFAOYSA-N 298.233 1.979 0 1 CEAF Cc1cnc2nc(-c3ccc(NC(N)=O)cc3)[nH]c2c1 587243202 FRWDAQFAJVCBRX-UHFFFAOYSA-N 267.292 2.424 0 1 CEAF COC(=O)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587527635 YLDJKWPYLDLLAD-MRXNPFEDSA-N 274.316 2.462 0 1 CEAF Cc1cc2c(O)nc(O)nc2nc1[C@H]1CCOC(C)(C)C1 587561755 VMXJBKGINJCEHD-VIFPVBQESA-N 289.335 2.417 0 1 CEAF COc1cc2c3c(c1)O[C@](C)([C@H]1OC1(C)C)[C@@H](C2)C3=O 587453755 GUWQWBVKAIEIGL-FSBGKCOPSA-N 274.316 2.379 0 1 CEAF COc1cc2c3c(c1)O[C@]1(C[C@H](C)[C@H](C)C1=O)[C@@H](C2)C3=O 587447496 SJZSBBAKOGKSED-YEUXMGLHSA-N 286.327 2.426 0 1 CEAF CN1CCc2[nH]c3c(/C=C/C(=O)O)cccc3c2C1 957950250 VIATUJJBNVICPG-AATRIKPKSA-N 256.305 2.254 0 1 CEAF COc1cccc(-c2cc(=O)cc(N3CCOCC3)o2)c1 13538733 OLIONIBTYZDPMY-UHFFFAOYSA-N 287.315 2.152 0 1 CEAF in-vivo O=C1N[C@H](Oc2ccccc2)CN(c2ccccc2)N1 13759075 RGFIWUKWUYFCAE-CQSZACIVSA-N 269.304 2.126 0 1 CEAF NC1=N[C@@]2(c3ccc(F)cc3F)COCC[C@H]2CS1 169711625 CUNQNADGWRXYCV-SDBXPKJASA-N 284.331 2.258 0 1 CEAF in-vitro CC(=O)OC[C@]12CC[C@H](O)[C@@]1(C)CC[C@@H]1[C@H]([C@@H]2O)C1(C)C 208937499 GOXFTFFAECYLDT-JQBKIFNJSA-N 296.407 2.124 0 1 CEAF C[C@H]1CCC2=C(COC2=O)[C@@H]2CC(C)(C)[C@H](O)[C@@H]12 211211341 GJYUZTXDAIRNMY-SKZLGDCLSA-N 250.338 2.293 0 1 CEAF Cc1ccc2c(=O)cc(-c3cccc(N)c3)[nH]c2n1 13579574 OKVZOLUFTRHZBG-UHFFFAOYSA-N 251.289 2.481 0 1 CEAF Cc1ccccc1OCC(=O)O[C@@H]1CN2CCC1CC2 6451784 PXURHYVDUPDYDL-OAHLLOKOSA-N 275.348 2.011 0 1 CEAF C[C@@H](O)CCCC=CC[C@H](O)C=CC=CC(=O)O 2356430153 OEZQQSZLPKFDKK-OLZOCXBDSA-N 254.326 2.042 0 1 CEAF CN(C)[C@H]1CCCC[C@H]1N(C)C(=O)c1ccc(O)cc1 27618327 AEXXPSTYDJTKJQ-LSDHHAIUSA-N 276.380 2.337 0 1 CEAF CN(C)CCN(Cc1ccccc1)C1=CC=C[CH]N1 2356313501 DKHSXNFNQYTMRL-UHFFFAOYSA-N 256.373 2.213 0 1 CEAF CCCOC(=O)CNC(=O)/C=C/c1ccc(Cl)cc1 103186500 MORKLMOVBHAZGB-VMPITWQZSA-N 281.739 2.423 0 1 CEAF C[C@]1(O)CC[C@@H]2[C@H](C=C[C@]3(C)OCCC(=O)[C@H]23)C1 2356325498 YBLKAJOTCRDLGS-MFHWUAJNSA-N 250.338 2.088 0 1 CEAF Nc1c(CC(=O)O)cc(F)cc1C(=O)c1ccc(F)cc1 28770264 PACSXJGHXHPLEP-UHFFFAOYSA-N 291.253 2.405 0 1 CEAF COc1cc(CO)c2cc3c(cc2c1)[C@H](O)CCC3=O 2356804029 XQOSAFWHSXYBKM-OAHLLOKOSA-N 272.300 2.351 0 1 CEAF C[C@H]1CN2CCN(C)C[C@H]2C[C@@]1(C)c1cccc(O)c1 35075263 RVHGUBXCMCTOGS-YSVLISHTSA-N 274.408 2.306 0 1 CEAF CNC(=O)Oc1cccc(-c2cn3ccccc3[n+]2C)c1 49033604 HPADOMZRWJVWQN-UHFFFAOYSA-O 282.323 2.149 0 1 CEAF CCCN1CCO[C@@H]2c3cc(C(=O)O)ccc3CC[C@H]21 40937965 ZWCUBCGFLWXFOM-HUUCEWRRSA-N 275.348 2.483 0 1 CEAF O=c1c2cc(Cl)ccc2cnn1-c1ccnc(O)c1 587652424 DMIHBDABIDSABB-UHFFFAOYSA-N 273.679 2.140 0 1 CEAF COc1ccc(Cc2nc3cc(=N)[nH]cc3[nH]2)c(F)c1 587148808 LATCXSFMNKHBLW-UHFFFAOYSA-N 272.283 2.109 0 1 CEAF CCc1[nH]c2c(C(=O)O)cccc2c1-n1cncn1 587639447 WMKGSTNBIYGYSF-UHFFFAOYSA-N 256.265 2.009 0 1 CEAF Cc1cncc2nc(CSc3cccc[n+]3[O-])[nH]c12 586968477 DZXUTCWWBMCTML-UHFFFAOYSA-N 272.333 2.192 0 1 CEAF Cc1ccc2nc([C@@H]3CSCC(=O)N3)[nH]c2c1C 587044344 TVXHVENJVYXMTN-JTQLQIEISA-N 261.350 2.084 0 1 CEAF COC(=O)CC[C@H](N)c1nc2ccc3ncccc3c2[nH]1 587260132 QXHNRERJSONZLU-JTQLQIEISA-N 284.319 2.064 0 1 CEAF CN(C)C(=O)Cc1nc2ccc3c(c2[nH]1)CCCC3 587196982 FKMCRMPKLVNKQM-UHFFFAOYSA-N 257.337 2.072 0 1 CEAF COc1cc2c3c(c1)O[C@H](c1csnn1)[C@@H](C2)C3=O 587450579 GLXBYKHNGIUDDX-SDBXPKJASA-N 274.301 2.035 0 1 CEAF COc1cc2c3c(c1)O[C@@H](Cn1cc(C)cn1)[C@@H](C2)C3=O 587432557 QQGNXAPECZUESI-OCCSQVGLSA-N 284.315 2.016 0 1 CEAF COC(=O)c1cccc2nc(COC(F)(F)F)[nH]c12 587126675 ZNYBRXRUGYYCLQ-UHFFFAOYSA-N 274.198 2.386 0 1 CEAF COc1cc(C)c2c(O)c3c(cc2c1)C[C@H](O)CC3=O 13311708 BBJLQRPNBVCIDJ-NSHDSACASA-N 272.300 2.352 0 1 CEAF COC(=O)c1ccccc1-n1sc2ncccc2c1=O 13738542 FLVGZHXMUUQYFZ-UHFFFAOYSA-N 286.312 2.234 0 1 CEAF Oc1ccc(C[C@H](O)[C@H](O)Cc2c[nH]c3ccccc23)cc1 15121547 WSPKULGBZAOXCJ-ZWKOTPCHSA-N 297.354 2.381 0 1 CEAF in-vitro N=C(N)c1ccc(C=Cc2ccc(C(=N)N)cc2O)cc1 1857588349 TUESWZZJYCLFNL-UHFFFAOYSA-N 280.331 2.131 0 1 CEAF Cc1nc(C(F)(F)F)ccc1C[S@](C)(=O)=NC#N 103197869 HOFMJTDNEGMJLC-SFHVURJKSA-N 277.271 2.488 0 1 CEAF CCCCCC[C@H](O)c1cc(OC)c(CO)c(=O)o1 59205085 OVYURHHSPZUZQE-NSHDSACASA-N 270.325 2.145 0 1 CEAF OC[C@H](C=Cc1ccc(O)cc1)[C@@H](O)c1ccc(O)cc1 2356621376 ZCEJMYRSDSVCRY-YOEHRIQHSA-N 286.327 2.453 0 1 CEAF CC(C)[C@]1(O)CC[C@H](C)[C@@]2(O)CC[C@@](C)(O)C=C21 2356827827 IPYRVXNFBKIBNA-MYPMTAMASA-N 254.370 2.006 0 1 CEAF CCNS(=O)(=O)c1ccc2[nH]c3cnccc3c2c1 473125606 RKHZYUQYKYHWHU-UHFFFAOYSA-N 275.333 2.014 0 1 CEAF COc1cc2c3c(c1)O[C@](C)(c1cncn1C)[C@@H](C2)C3=O 587430396 HLRLEOJGWDDJOA-ZBEGNZNMSA-N 284.315 2.092 0 1 CEAF Oc1nc(O)c2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2n1 586891633 SECOYZJIDCBCRR-MLPKBAJKSA-N 286.335 2.232 0 1 CEAF COc1cc2nc(C(C)(C)SCC(=O)O)[nH]c2cn1 586959491 OYZCZQMXLYMDRN-UHFFFAOYSA-N 281.337 2.019 0 1 CEAF O=[S@](Cc1nc2ccc(Cl)nc2[nH]1)CC1CC1 586960610 WOZJNQDIORSJFW-KRWDZBQOSA-N 269.757 2.270 0 1 CEAF C[C@@H](F)[C@H](N)c1nc2c(F)cnc(Br)c2[nH]1 587122809 GUSXAOBAFZVBOK-WUJLRWPWSA-N 291.099 2.217 0 1 CEAF Oc1cccc([C@H](O)c2nc3ccc(O)cc3[nH]2)c1 586893832 WXHHIPXOLRVQJU-ZDUSSCGKSA-N 256.261 2.056 0 1 CEAF N=c1cc2nc(-c3cnc4c(F)cccc4c3N)[nH]c2c[nH]1 587176283 JNXOJWHCWBTBOR-UHFFFAOYSA-N 294.293 2.307 0 1 CEAF CCCCNc1nc(N)ncc1OCc1c(C)noc1C 205299063 AHTWZMABCRCKCL-UHFFFAOYSA-N 291.355 2.455 0 1 CEAF C[C@]1(O)OC(=O)C2=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H](O)CC[C@@H]12 17260046 VPLCSAFVXNMYMZ-AOVZQEFJSA-N 292.375 2.146 0 1 CEAF O=C(c1ccccc1)c1nn(-c2ccccc2)c(=O)o1 169326810 NREWDEQOUJHYRF-UHFFFAOYSA-N 266.256 2.057 0 1 CEAF CC(C)C[C@@H](O)[P@@](=O)(O)[C@@H](N)c1ccccc1 169331445 VQJTXECFKDSXGK-NWDGAFQWSA-N 257.270 2.279 0 1 CEAF O=C(c1ccc(-c2ccc(F)cc2)o1)n1cncn1 200031051 BJROTJKSDPEZSX-UHFFFAOYSA-N 257.224 2.366 0 1 CEAF Cc1ccc(C(=O)Nc2nc3ccccc3c(=O)n2C)cc1 15392 CQMKYDQLICRRCP-UHFFFAOYSA-N 293.326 2.494 0 1 CEAF COC(=O)C(C)=C[C@H](C)C[C@H](C)C[C@@](C)(O)[C@@H](C)O 2356416720 CKWFXHNQQBEUKJ-NDPMZMCLSA-N 272.385 2.290 0 1 CEAF CCCN1C(=O)c2cccn2S(=O)(=O)c2ccccc21 6380382 GDPUTKMRIGJKEB-UHFFFAOYSA-N 290.344 2.095 0 1 CEAF CC1(C)[C@@H]2CC[C@H](C2)[C@@]1(C)NC(=O)CN1CCCC1 101952671 ZDNKVMDVRGYNRM-XJKCOSOUSA-N 264.413 2.413 0 1 CEAF O=[n+]1c2c(n(O)c3cc(Cl)ccc31)CCCC2 103708844 DSXPTKIUXDPOKI-UHFFFAOYSA-N 251.693 2.325 0 3 CEAF C[C@@H]1CC2=C3NC(=O)CC[C@]34C[C@]3(C1)[C@H]2C[C@@H]4CN3C 102780974 SDROKAVMAWUXTF-FEJVXNBFSA-N 272.392 2.291 0 1 CEAF Cc1nc2c(CCc3ccccc3)nccn2c1N 26174900 ZSXPEDHXVZBUEM-UHFFFAOYSA-N 252.321 2.405 0 1 CEAF CCCCNC1=C[C@@H]2NC(=O)C=C(C(F)(F)F)[C@@H]2C=C1 101111657 LGTSVPUAFLVRNQ-JQWIXIFHSA-N 286.297 2.433 0 1 CEAF CCCCCN1C(=O)[C@H]2C[C@]2(c2ccc(N)cc2)C1=O 100655949 FTLSXSJMDCNPAK-CZUORRHYSA-N 272.348 2.086 0 1 CEAF CCOc1ccccc1-c1nc2c(C)nn(C)c2c(=O)[nH]1 29488416 SRVVOQVTSUQJCP-UHFFFAOYSA-N 284.319 2.031 0 1 CEAF CNC[C@@H](O)[C@H](c1ccccc1)N1CCc2ccccc21 35940943 QGRXBVDPAGZYDU-MSOLQXFVSA-N 282.387 2.371 0 1 CEAF COC(=O)c1nc(C)n(-c2cccc(C(F)(F)F)c2)n1 72181069 QYXVBZQLFUYGDP-UHFFFAOYSA-N 285.225 2.381 0 1 CEAF CCC(CC)Nc1nc(N2CCOCC2)ncc1C 82201670 SXDOXWNILNMDQI-UHFFFAOYSA-N 264.373 2.222 0 1 CEAF CN(C)CC[C@@H]1OCCc2c1cnn2-c1ccccc1 148301193 PYZXGBZGLUSWBU-INIZCTEOSA-N 271.364 2.438 0 1 CEAF Cc1c(F)cc(-c2nc3cnnc(O)c3[nH]2)cc1F 587133413 VXZYBOIFVIMGOU-UHFFFAOYSA-N 262.219 2.312 0 1 CEAF Brc1c[nH]c2nc(CCOCC3CC3)nc-2n1 587783429 BDPLWRRNGKQSML-UHFFFAOYSA-N 297.156 2.036 0 1 CEAF Nc1cccc(O)c1-c1nc2ccc(C(=O)O)cc2[nH]1 587249795 JUDAJGGGAUZQTI-UHFFFAOYSA-N 269.260 2.216 0 1 CEAF Cc1ccc([C@@H](C)[C@H](O)c2nc3c(N)ncnc3[nH]2)cc1 586888472 KKPUYUGVZGYOMY-SKDRFNHKSA-N 283.335 2.081 0 1 CEAF Cc1ccc2[nH]c(-c3ccc(N(C)C)cn3)nc2n1 587194472 GNIWMNAMIBXDLD-UHFFFAOYSA-N 253.309 2.394 0 1 CEAF CC(C)(C)OC(=O)N1CCC[C@@H](C[C@@H](N)N=O)C1 957692796 SJXKNSYZAKPJPG-UWVGGRQHSA-N 257.334 2.075 0 1 CEAF CS(=O)(=O)Nc1cc(-c2ccncc2)cnc1Cl 1857572833 KDSFLYIZGIJKAW-UHFFFAOYSA-N 283.740 2.169 0 1 CEAF CCCCNc1nc(N)nc(C)c1CCC(C)(C)O 1772596918 TZJBKIJLWHSIJX-UHFFFAOYSA-N 266.389 2.283 0 1 CEAF CCCCOCc1cccc(C[C@H]2CNC(=N)NC2=N)c1 13757700 OHSQJDNOJOOLNZ-AWEZNQCLSA-N 288.395 2.267 0 1 CEAF COC(=O)c1cc(-c2cc3ccccc3o2)n(C(=N)O)n1 1857595727 KKOBOMVCNRVRBM-UHFFFAOYSA-N 285.259 2.424 0 1 CEAF C[C@@]1(C(=O)O)[C@@H]2C=C[C@@H](C2)[C@H]1C(=O)NCc1ccccc1 1057146 WGVKJVVFEYTDBY-QDEZUTFSSA-N 285.343 2.216 0 1 CEAF O=c1cc(-c2ccccc2F)oc(N2CCOCC2)c1 101079143 KEFKIGKCQBMOET-UHFFFAOYSA-N 275.279 2.283 0 1 CEAF Cc1ccccc1C(=O)N1CC[C@]1(C)C(=O)NC(C)C 61926262 NZXRVCBPPAXZQB-MRXNPFEDSA-N 274.364 2.124 0 3 CEAF COC(=O)N(C)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1 29217588 TXQLNNNLYAONCH-HIFRSBDPSA-N 274.364 2.446 0 1 CEAF CCOC(=O)[C@@]1(C)CCN1C(=O)c1c(F)cccc1F 61902508 XTIOQFSMWHLDQM-CQSZACIVSA-N 283.274 2.133 0 3 CEAF CC(=CC[C@]12CCN(C)[C@@H]1N(C)c1ccccc12)CO 2356519767 ORPXSJHNYUTKGM-IAGOWNOFSA-N 272.392 2.365 0 1 CEAF CN(C)C(=O)NC(C)(C(F)(F)F)C(F)(F)F 3100047 ZBMOLHJWHBRSHI-UHFFFAOYSA-N 252.158 2.141 0 1 CEAF biogenic CC(C)OC(=O)c1c(C(=O)O)ccc2c1C(=O)CCC2 34892467 HSYDTQKYNKHBKD-UHFFFAOYSA-N 276.288 2.469 0 1 CEAF Ic1n[nH]nc1-c1ccccc1 73138496 YLFKMTMZVHKSRO-UHFFFAOYSA-N 271.061 2.076 0 1 CEAF CCC[C@@H](O)C1=C(Br)/C(=C\Cl)OC1=O 40829167 VXUYDUOMEUFAII-YWSOBTQUSA-N 281.533 2.433 0 1 CEAF O=C(CCc1cc2ccccc2[nH]1)N[C@@H]1CCSC1=O 72105541 IXDMGXAOUDSJSQ-CYBMUJFWSA-N 288.372 2.249 0 1 CEAF CN(C)Cc1nc2c(sc3ccccc32)c(=O)[nH]1 45284725 FOKXPYMCQHYPFQ-UHFFFAOYSA-N 259.334 2.199 0 1 CEAF Nc1nc(SCCO)nc2sc3c(c12)CCCC3 45286058 IDJZOVOTNARGJM-UHFFFAOYSA-N 281.406 2.237 0 1 CEAF N[C@@H](c1nc2cc(Cl)cc(F)c2[nH]1)C1COC1 587255964 WMBOPRSHYHREQE-SECBINFHSA-N 255.680 2.002 0 1 CEAF COc1cc(C)ccc1OCc1nc2cc[nH]c(=N)c2[nH]1 587564046 FZQODZGRGDCMNI-UHFFFAOYSA-N 284.319 2.266 0 1 CEAF COC(=O)c1ccc2nc([C@@](C)(O)C(C)C)[nH]c2c1 586886273 FMMQNHCCVBJILN-AWEZNQCLSA-N 262.309 2.213 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCOC[C@@H]1C)O2 587407627 DDYHBEYLARQSRV-ZUZCIYMTSA-N 261.321 2.338 0 1 CEAF CC(=O)CC/C=C/CCc1ccc2c(O)nc(O)nc2n1 587560750 FONDKBQCKJVWQQ-NSCUHMNNSA-N 287.319 2.294 0 1 CEAF CN1C(=O)/C(=C\Br)Nc2ccccc21 957560913 RKFLDQGFGDAPMB-SOFGYWHQSA-N 253.099 2.311 0 1 CEAF COc1cccc2c1O[C@@H](C)C(=O)N1N=C(C)C[C@H]21 1857636495 QWUKVPIYZQFALN-GXSJLCMTSA-N 260.293 2.125 0 1 CEAF Cc1nc2c(N)[nH]c(=Nc3ccccc3)nc2s1 1857637104 JXMVGWKOLQYAPP-UHFFFAOYSA-N 257.322 2.142 0 1 CEAF O=C1c2ccccc2[C@@]2(c3ccncc3)SCCN12 5939517 UIDOWYXKSYJWBZ-OAHLLOKOSA-N 268.341 2.485 0 1 CEAF COc1cccc2c1OC[C@@H](NCCc1ccccn1)C2 11667912 PTXBCUDKRWQUCE-HNNXBMFYSA-N 284.359 2.226 0 1 CEAF CCOC(=O)/C=C/c1cc(=O)[nH]nc1-c1ccccc1 13588730 DWBTYXYAGDVCHV-CMDGGOBGSA-N 270.288 2.013 0 1 CEAF CC1=C[C@@H]2[C@@H](C=C1)S(=O)(=O)N1C[C@@]21c1ccccc1 17218748 UPHYXNAFEYWKJC-SLCRAUQTSA-N 273.357 2.042 0 1 CEAF C[C@@H]1CC[C@@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]32O4 169423933 ZQGMLVQZBIKKMP-LNLZNUJUSA-N 266.337 2.463 0 1 CEAF COc1cccc(OC)c1/C=C/C(=O)N1CCC=CC1=O 1857651487 XKDUUINNYPNOPK-MDZDMXLPSA-N 287.315 2.032 0 1 CEAF O=C(O)Cc1ccc2c(c1)CCc1cc(O)ccc1C2=O 26393101 PMYWSIVSGUUPHH-UHFFFAOYSA-N 282.295 2.349 0 1 CEAF CCC1(CC)C(=O)N(C(=O)c2ccccc2)N=C1O 1648833 RNJLYTLOIOZXJO-UHFFFAOYSA-N 260.293 2.347 0 1 CEAF COc1ccc2oc(-n3c(=O)[nH]c4ccccc43)nc2c1 26655999 GSNCQRDETZIWAE-UHFFFAOYSA-N 281.271 2.469 0 1 CEAF O=C1O[C@@H](O)C(c2ccccc2)=C1[C@@H](O)c1ccccc1 2356663230 YWBRXRXMXOEXLY-JKSUJKDBSA-N 282.295 2.049 0 1 CEAF COc1ccc(-c2cn([C@@H]3CCCC3=O)nn2)cc1 66262979 OBWWHEGSHPFSKE-CYBMUJFWSA-N 257.293 2.248 0 1 CEAF O=S(=O)(c1ccc(O)c2ncccc12)N1CCCCC1 34307408 RQWYQCNLAJJRFQ-UHFFFAOYSA-N 292.360 2.115 0 1 CEAF CC(C)(O)CNC(=O)/C=C/C=C/Cc1ccccc1 33984990 VQRMWYSVDQFYBE-HCFISPQYSA-N 259.349 2.229 0 1 CEAF CC[C@@H](C(N)=O)N1C[C@H](c2ccc(N=[N+]=[N-])cc2)CC1=O 34040369 XHGBFFLVARRQMJ-PWSUYJOCSA-N 287.323 2.208 0 1 CEAF Clc1ccc(CN2CCN=C2c2cccnc2)cn1 34050936 KJVVPBUMVSHCDJ-UHFFFAOYSA-N 272.739 2.392 0 1 CEAF CC(C)[C@H](CO)NC(=O)c1coc(-c2cccs2)n1 82082133 BBEKOQKKGSTBCR-VIFPVBQESA-N 280.349 2.150 0 1 CEAF C[C@@H]1O[C@H]1c1nc2c(F)cnc(Br)c2[nH]1 586916694 CAYXVBVEPQYGNC-CLTAVNFZSA-N 272.077 2.319 0 1 CEAF COc1cc2c3c(c1)O[C@](C)([C@@H](N)C(C)C)[C@@H](C2)C3=O 587427560 DPGWDMRCFZWVFR-UVBJJODRSA-N 275.348 2.185 0 1 CEAF COc1cc2c3c(c1)O[C@@H](c1[nH]cnc1C)[C@@H](C2)C3=O 587437541 GSFSRBSBGQPBHK-ZUZCIYMTSA-N 270.288 2.215 0 1 CEAF Cc1nc(-c2c[nH]cc2-c2nc3c[nH]c(=N)[nH]c-3n2)cs1 587020703 DYYKQRUGHUENII-UHFFFAOYSA-N 297.347 2.144 0 1 CEAF O=S(=O)(/C=C\c1nc2cccnc2[nH]1)c1ccccc1 586924531 RLVWXYYNIJXUKB-NTMALXAHSA-N 285.328 2.403 0 1 CEAF c1c[nH]c2nc(-c3csc([C@@H]4CCCO4)n3)nc-2n1 587016907 PSAYNGSCKJQZKY-QMMMGPOBSA-N 273.321 2.280 0 1 CEAF COc1ccc(C=O)cc1-c1nc2c(Cl)ncnc2[nH]1 587787794 RLVAQJBIBVLBIE-UHFFFAOYSA-N 288.694 2.494 0 1 CEAF COc1ncc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cn1 587393459 GWBDOGYBFURGHD-ZDUSSCGKSA-N 285.303 2.082 0 1 CEAF N=c1[nH]cc2nc(-c3ccc(Cl)c(Cl)n3)nc-2[nH]1 587084392 LKHDOHQJLBZEGP-UHFFFAOYSA-N 281.106 2.086 0 1 CEAF Oc1ccc2c(c1)[C@@]13CCNC[C@H]1[C@@H](C2)N(CC1CC1)CC3 150018893 NAYWQSXUMUNQOO-OTWHNJEPSA-N 298.430 2.280 0 1 CEAF O=C1CCC[C@H]2CC3(CC[C@]24CCCN14)OCCO3 205712846 OAUQYMPEQHUZLY-GXTWGEPZSA-N 265.353 2.075 0 3 CEAF CCCCc1cncc(C(=O)[C@@H]2CCN(C)C2=O)c1 205754401 KWEYYRHAQFSQAV-ZDUSSCGKSA-N 260.337 2.085 0 1 CEAF COC(=O)[C@@H]1CSC(c2nc3ccc(O)cc3s2)=N1 2530810 PULFPBAWBRMDDC-QMMMGPOBSA-N 294.357 2.037 0 1 CEAF CC[C@@]1(C)Cc2c(sc3[nH]c(=O)[nH]c(=O)c23)CS1 2262062 JUQCFBFVMLSKFD-LBPRGKRZSA-N 282.390 2.236 0 3 CEAF Cc1nc2nc(N(C)C3CCCCC3)ccc2[nH]c1=O 58978709 KHAWGUQYNBZFAQ-UHFFFAOYSA-N 272.352 2.395 0 1 CEAF COC(=O)c1ccc(C/C=C(\C)CCC(=O)O)[nH]1 27982868 MGWUJCITBRJPNH-YCRREMRBSA-N 251.282 2.155 0 1 CEAF COc1ccccc1CNC(=O)[C@]1(C)CCCCN1C 61897071 HKDYFEOGSFUQGC-INIZCTEOSA-N 276.380 2.186 0 3 CEAF Cc1ccccc1-c1cncnc1NCCN1CCOCC1 33361848 MVQGZOHGUOCIDG-UHFFFAOYSA-N 298.390 2.196 0 1 CEAF COc1[nH]cc(C(=O)c2cccc(Cl)c2)c(=O)c1OC 49525582 YWALOBYSGBASAU-UHFFFAOYSA-N 293.706 2.277 0 1 CEAF NC(=S)N1N=C(c2cccs2)C[C@@H]1c1ccc[nH]1 49110038 ODZNLKLAVFKUMY-SNVBAGLBSA-N 276.390 2.471 0 1 CEAF CCCCCC[C@@H]([C@H](C)O)n1cnc(C(=O)N(C)C)c1 40506171 JJRWSOBZHRPKOQ-JSGCOSHPSA-N 281.400 2.477 0 1 CEAF COC(=O)[C@@H](C)Oc1cccc2sc(C(=N)N)cc12 45337086 XQRCKSBCQMSIKE-SSDOTTSWSA-N 278.333 2.126 0 1 CEAF CC[C@@H](C)CNc1nc(N(C)CCN(C)C)ncc1C 82201920 WVLNGBVKIDYTHJ-GFCCVEGCSA-N 279.432 2.241 0 1 CEAF C=C(c1cc2c3c(c1)CCN3C(=O)CC2)n1ccnc1 95552758 AHCDMEKROUDJMW-UHFFFAOYSA-N 265.316 2.237 0 1 CEAF COc1cccc(CN[C@]23O[C@H]4[C@@H]5[C@H]6C[C@H]([C@@H]52)[C@@H]2[C@@H]6[C@@H]4[C@@H]23)c1 253673866 BVSAGBIUPBGQAE-HWKKRMKWSA-N 295.382 2.268 0 1 CEAF CCO[C@H]1CC[C@H]2[C@@H]1OCCN2Cc1ccoc1 299842604 UZJVKTOZRMWWTQ-IHRRRGAJSA-N 251.326 2.048 0 1 CEAF CNC(=O)[C@H]1C[C@H]1c1nc2cccc(Br)c2[nH]1 587234548 GUTNKHVKWKTKHH-RQJHMYQMSA-N 294.152 2.175 0 1 CEAF Cc1cc2[nH]c(C[S@](=O)CC3CC3)nc2c(C)n1 586960733 XURDJRGRXAAVFJ-GOSISDBHSA-N 263.366 2.233 0 1 CEAF Oc1nncc2nc(-c3csc([C@@H]4CCCO4)n3)[nH]c12 587016546 MSRRUSNYLORGFI-QMMMGPOBSA-N 289.320 2.034 0 1 CEAF CCc1ccc2nc(-c3nn(C)c(O)c3F)[nH]c2c1 587155803 SMGNYAHNCJJLGL-UHFFFAOYSA-N 260.272 2.371 0 1 CEAF CCc1ccc(-c2ccc3c(O)nc(O)nc3n2)o1 587560683 IKJZCFQYCNUAGJ-UHFFFAOYSA-N 257.249 2.258 0 1 CEAF Cc1ccc(CCc2nc3ccc(C(N)=O)cc3[nH]2)cc1N 587250799 PRNRNDFUWZEEPE-UHFFFAOYSA-N 294.358 2.338 0 1 CEAF O=C(O)c1cccc2nc(CCOCC3CC3)[nH]c12 587783007 CCOSYCDVPJGHNU-UHFFFAOYSA-N 260.293 2.230 0 1 CEAF CCNC(=O)CCc1nc2cc(OC)c(Cl)cc2[nH]1 587231454 WZJCQLVKJRURQW-UHFFFAOYSA-N 281.743 2.294 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCN3CCC[C@@H]31)O2 587394813 JWOIHSMNSJXZIC-ZBFHGGJFSA-N 272.348 2.149 0 1 CEAF C[C@@H](c1nc2cc(N)c(N)cc2[nH]1)n1cc(Cl)cn1 587079162 HSIZHIMOXOGDMG-LURJTMIESA-N 276.731 2.187 0 1 CEAF C[C@H]1C(=O)CC[C@H]1Cc1nc2cnc(Cl)[nH]c-2n1 587962051 HTVOSCBZNIJXRO-RQJHMYQMSA-N 264.716 2.116 0 1 CEAF Cc1c(F)ccc2c1[C@]1(NCC2)[C@H]2C=C[C@H]1C[C@@H]2C(=O)O 962090285 IBQJHPNQXUTABO-NEULZYRMSA-N 287.334 2.382 0 1 CEAF CCN(Cc1cc[nH]n1)C(=O)COc1ccc(C)cc1 1772596648 BYONGPQFDAGJQZ-UHFFFAOYSA-N 273.336 2.146 0 1 CEAF CN1CCN(C2=Nc3cccnc3Nc3ccccc32)CC1 13832136 NKJVNGZDNDSXJO-UHFFFAOYSA-N 293.374 2.464 0 1 CEAF Oc1ccc([C@H]2Oc3cc(O)ccc3C[C@H]2O)cc1 14806032 RHYGXRGFSFQNLC-UKRRQHHQSA-N 258.273 2.135 0 1 CEAF CS(=O)(=O)N1CCC2(C=Cc3ccccc32)CC1 13728218 SJFJQACKCDPJDX-UHFFFAOYSA-N 263.362 2.007 0 1 CEAF COC1=C2CC[C@]2([C@H]2CC(C)(C)CC2=O)COC1=O 2356380859 SQAJBLLKNJJZBA-BONVTDFDSA-N 264.321 2.229 0 1 CEAF CCc1c(O)n(-c2ccccc2)c(SC)nc1=O 103522282 RHNYCCJCMIHJCM-UHFFFAOYSA-N 262.334 2.222 0 1 CEAF CCCc1cc(O)n2nc(COc3ccccc3)nc2n1 9358307 KJUXCZGIIXKVNF-UHFFFAOYSA-N 284.319 2.361 0 1 CEAF CCCCNC1=C[C@H]2NC(=O)C=C(C(F)(F)F)[C@H]2C=C1 101111658 LGTSVPUAFLVRNQ-ZYHUDNBSSA-N 286.297 2.433 0 1 CEAF CCSc1cc(OC)c(CCNO)cc1OC 27299013 XGFJCRNRWOXGQM-UHFFFAOYSA-N 257.355 2.337 0 1 CEAF O=C1O[C@]2(Oc3ccccc3C2=O)c2ccccc21 34547159 CCGBTDNOKIPMJU-OAHLLOKOSA-N 252.225 2.285 0 1 CEAF O=C(NCc1ccncc1)c1ncoc1-c1cccc(O)c1 73312038 YZYJGZPVDFPMGJ-UHFFFAOYSA-N 295.298 2.372 0 1 CEAF CC(=O)c1cc2ncc(C(=O)NC3CCCC3)cc2[nH]1 72322850 JRRLKAAJCMYIJS-UHFFFAOYSA-N 271.320 2.438 0 1 CEAF O=c1[nH]c2ccccc2c2c(=O)n(Cc3ccccc3)[nH]c12 136608777 BVERRSPSTDEXJD-UHFFFAOYSA-N 291.310 2.219 0 1 CEAF Cc1cncc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1 224868034 QPWYSUWXPGZSOH-UHFFFAOYSA-N 295.346 2.165 0 1 CEAF CCCN1CCO[C@@H]2c3cc4c(cc3CC[C@H]21)COC4=O 40413903 PEJRVVYNELAPOR-HZPDHXFCSA-N 287.359 2.455 0 1 CEAF O=C1C[C@@](O)(c2ccccc2)Oc2cccc(O)c21 238765202 DQHDWSYHMLPEPB-HNNXBMFYSA-N 256.257 2.203 0 1 CEAF O=C1CCCC[C@H]1CCS(=O)(=O)NCc1ccccc1 96021302 MXCXLSOTZSTFRD-AWEZNQCLSA-N 295.404 2.255 0 3 CEAF COC1=C(C[C@H](O)C(C)(C)O)CN(C)c2ccccc21 238764249 YOGGISXLFKQUMB-AWEZNQCLSA-N 277.364 2.016 0 1 CEAF C=CS(=O)(=O)NCc1cc(C2CCCCC2)no1 618016829 BOOJHSBKTATUQW-UHFFFAOYSA-N 270.354 2.285 0 1 CEAF Cc1ccc(C(=O)NCCCN=c2[nH]c3ccccc3[nH]2)o1 473134779 HTZXWHVKAOJHSS-UHFFFAOYSA-N 298.346 2.118 0 1 CEAF N=c1nc(-c2ccccc2)[nH]n1-c1ncnc2ccccc12 653807586 VAGVRGCLFQWPLJ-UHFFFAOYSA-N 288.314 2.290 0 1 CEAF Cc1c(-c2nccn2C)[nH]c2ccc(S(C)(=O)=O)cc12 587650505 MGBQFPJSKDCNGN-UHFFFAOYSA-N 289.360 2.280 0 1 CEAF Cc1ccc2nc(-c3cccc(N)c3C(=O)O)[nH]c2n1 587250713 QEEPEQUCKDYXPC-UHFFFAOYSA-N 268.276 2.214 0 1 CEAF Cc1ccc2nc([C@H](O)c3cccc(O)c3)[nH]c2n1 586889926 IKJFDONSQBOKKZ-GFCCVEGCSA-N 255.277 2.054 0 1 CEAF Nc1ccnc2[nH]c(/C=C/C(=O)Nc3ccc(F)cc3)nc12 587166749 IHDSIWNLIGGNMV-AATRIKPKSA-N 297.293 2.331 0 1 CEAF Cc1cc2c(cc1F)[C@](C)([C@H](C)n1cncn1)NCC2 962381450 YFTAHOZUIPKFAX-NHYWBVRUSA-N 274.343 2.348 0 1 CEAF CC(C)c1nn(C)c2c1[C@H](c1cccc3cncn13)NCC2 962921457 NSEWJNDPZAQBOA-KRWDZBQOSA-N 295.390 2.426 0 1 CEAF CCn1cncc1-c1c[nH]c2ccc(C(N)=O)c(F)c12 1857534674 FWZUODWVVQJFHM-UHFFFAOYSA-N 272.283 2.289 0 1 CEAF CCc1ccc(CNc2nc3nc(C)cc(O)n3n2)cc1 6604269 NXDJVCRQZQIWQS-UHFFFAOYSA-N 283.335 2.313 0 1 CEAF CCN(CC)CCOc1ccccc1OCC(C)=O 27873257 YFLJJXAMDIXAAA-UHFFFAOYSA-N 265.353 2.375 0 1 CEAF CC[C@@H]1CN[C@H](C(=O)O)c2[nH]c3ccc(OC)cc3c21 28948146 DCTRZVSCCZUQGX-CLAHSXSESA-N 274.320 2.399 0 1 CEAF O=C(c1ccccc1)[C@](O)(Cn1cnnc1)c1ccccc1 26007547 CUTFFXFSISUXBK-KRWDZBQOSA-N 293.326 2.049 0 1 CEAF CC(C)C[C@@H](N)C(=O)C[C@@H](Cc1ccccc1)C(=O)O 28769904 SGMZGZICZKFASN-ZIAGYGMSSA-N 277.364 2.263 0 1 CEAF CC(=CC=CC=CCc1cnco1)[C@@H](O)C(C)(C)C(N)=O 2356661720 MRTUFVRJHFZVOT-CQSZACIVSA-N 290.363 2.148 0 1 CEAF COC(=O)CC=C(C)CC=CC[C@H](C)[C@H](O)CC(=O)OC 2356671670 HDHSARJVPZLASS-UONOGXRCSA-N 298.379 2.392 0 1 CEAF Cc1ccc(C(=O)C[C@H](SCC(=O)O)C(=O)O)c(C)c1 28473931 DSKWGGYQAFVEKH-LBPRGKRZSA-N 296.344 2.147 0 1 CEAF Cc1ccc(CN2C(N)=NC(N)=NC23CCCCCC3)cc1 72106550 YJDQYRGLRCNTPN-UHFFFAOYSA-N 299.422 2.491 0 1 CEAF CCOC(=O)c1cc2c(nc1C)sc1c(N)ncnc12 40395616 ORMANVRRAHMNDI-UHFFFAOYSA-N 288.332 2.307 0 1 CEAF CC1([S@@](=O)CC(N)=O)c2ccccc2-c2ccccc21 84654406 JNPDNFUWPBTQPQ-HXUWFJFHSA-N 285.368 2.165 0 1 CEAF O=C(Nc1cncc(Oc2cncnc2)c1)c1cscn1 96175665 VAIVLMATOCWQEC-UHFFFAOYSA-N 299.315 2.373 0 1 CEAF C[C@@H]1CC(=O)[C@]23CCCN4CCC[C@@]2(C4)C(=O)C[C@H]3C1 257541885 SJIMDGIDDDGXLI-NSNWQYSKSA-N 275.392 2.437 0 1 CEAF N[C@@H](c1nc2cc(-n3cccn3)c(F)cc2[nH]1)C1CC1 587255296 CICJZSKHOVPKNA-CYBMUJFWSA-N 271.299 2.298 0 1 CEAF Cc1c(F)ccc2nc([C@@H](O)C3CCOCC3)[nH]c12 586913862 RDHCAAXZZVVKFZ-ZDUSSCGKSA-N 264.300 2.470 0 1 CEAF CC(=O)CC[C@@H]1[C@H]2C[C@@H](C(C)(C)O)C(=O)C[C@@]12C 5159639 FARHRLFSUJIINR-BLTAXRJOSA-N 252.354 2.358 0 1 CEAF biogenic,in-vitro CCCCNc1nc(N)ncc1OCc1nc(C)oc1C 145337458 WWMGYLXTURNYGY-UHFFFAOYSA-N 291.355 2.455 0 1 CEAF Nc1nc(N)c2cc(C(=O)OCc3ccccc3)ccc2n1 3814841 KJKDXBKWHQYTKA-UHFFFAOYSA-N 294.314 2.151 0 1 CEAF CCN(CC)C[C@H](Cc1ccccc1)N1CCN(C)CC1 28526652 CYCQMMQAYFUSLF-SFHVURJKSA-N 289.467 2.187 0 1 CEAF COC(=O)[C@H]1[C@@H](c2ccc(C)cc2)C[C@H]2CC[C@H]1N2 100801642 YUMUSCBAOZYAIX-TUVASFSCSA-N 259.349 2.392 0 1 CEAF c1ccc2[nH]c(-c3nc(-c4cnccn4)no3)nc2c1 20601191 HLPQPVVQXZLOGW-UHFFFAOYSA-N 264.248 2.070 0 1 CEAF CCCN(CCCO)[C@H]1CCc2c(O)cccc2C1 28004610 CGFDFJBWSBSENH-AWEZNQCLSA-N 263.381 2.344 0 1 CEAF CCCC[C@@H](C)NC[C@@H](O)c1cc(O)cc(O)c1 28652223 HJBVVZKHZKVCCY-QMTHXVAHSA-N 253.342 2.300 0 1 CEAF O=C(O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)Nc1cccc(Cl)c1 64526461 GWKRNAXRMRFYKC-WRWGMCAJSA-N 295.722 2.157 0 1 CEAF CCNC(=S)Nc1ccc(-c2n[nH]c(=S)n2C)cc1 29463860 QAQAPTAJOBJTOT-UHFFFAOYSA-N 293.421 2.451 0 1 CEAF C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@@H](C)[C@]21C=C(CO)CC1 2356584864 VFSNSHDSAKLQJT-SHGFOSJLSA-N 250.338 2.293 0 1 CEAF CC(=O)[C@@H]1C[C@@H](C(=O)O)[C@]1(C)CCC=C(C)C(=O)O 2356860333 UDZRBDXBUYNBCW-COPLHBTASA-N 268.309 2.114 0 1 CEAF O=C(Cc1ccccc1)Nc1ccc2c(=O)[nH]cnc2c1 49049233 XPLSDWUVWHDTQN-UHFFFAOYSA-N 279.299 2.104 0 1 CEAF Cc1ccc(-n2sc(=O)n(CC(C)C)c2=O)cc1 84711169 IACMHIFUPUNCFT-UHFFFAOYSA-N 264.350 2.025 0 1 CEAF COCc1ccc(C=O)n1CCc1ccc(O)cc1 238788512 CXRAXLPNZRZNHP-UHFFFAOYSA-N 259.305 2.395 0 1 CEAF O=c1c2cc(Cl)ccc2cnn1-c1ccncc1 587652781 JUKFTKXNEFAIBH-UHFFFAOYSA-N 257.680 2.434 0 1 CEAF c1ccc(C[C@@H]2N[C@H](c3nc4cnncc4[nH]3)CS2)cc1 587039708 DTTALSUDQWXWPB-UONOGXRCSA-N 297.387 2.299 0 1 CEAF CCOC(=O)[C@H](C)[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587400829 RMFLOQYCPFOPPI-RNCFNFMXSA-N 277.320 2.110 0 1 CEAF N[C@H](N=O)c1ccc2nc(-c3cnc(Cl)nc3)[nH]c2c1 587085685 AXUILEJOAUNUOG-SNVBAGLBSA-N 288.698 2.397 0 1 CEAF Nc1ccc(/C=C/c2nc3cc(N)c(N)cc3[nH]2)cc1 587252091 VWDFEGWMSYVIRI-ZZXKWVIFSA-N 265.320 2.480 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(C[C@H](C)C(=O)O)[C@@H](C2)C3=O 587447356 QUQROMSNDOKROE-DCVWNHFUSA-N 290.315 2.312 0 1 CEAF CC(C)c1nn(C)c2c1[C@H](C(C)(C)N(C)C)NCC2 962920470 SGUNPGMJJQXWTM-CQSZACIVSA-N 264.417 2.071 0 1 CEAF C[C@@H](c1ccccc1)N1CN(CC(=O)O)CSC1=S 1857773175 DIEWCCHSMJHFRH-JTQLQIEISA-N 296.417 2.383 0 1 CEAF Oc1cccc2nc(O)n(-c3nc4ccccc4[nH]3)c12 1772593365 GFYSQDYKZLVMHR-UHFFFAOYSA-N 266.260 2.313 0 1 CEAF C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23O4 5922746 JQGOBHOUYKYFPD-ISOSDAIHSA-N 268.353 2.255 0 1 CEAF world CC(C)C[C@H](CCc1ccccc1)OS(N)(=O)=O 12472709 SOZAADLEARLROE-ZDUSSCGKSA-N 271.382 2.254 0 3 CEAF Cc1ccc(Nc2ccc([C@H]3CNCCO3)cc2)nn1 150070443 HFUZOZOERXDHOL-CQSZACIVSA-N 270.336 2.190 0 1 CEAF O=C(NN1CCCCC1)c1cccc(C2CCOCC2)n1 150209995 ASOZLHYDYZGMHG-UHFFFAOYSA-N 289.379 2.106 0 1 CEAF COc1ccc2c(c1)c1c3n2C(=O)CC[C@@H]3NCC1 1857769224 BAKFZRQWIFZSLT-LBPRGKRZSA-N 256.305 2.271 0 1 CEAF O=C(O)c1ccc(NC2CCN(c3ncccn3)CC2)cc1 27525214 HWGNTSDHKHZURK-UHFFFAOYSA-N 298.346 2.256 0 1 CEAF O=C1[C@H]2CCCN2[C@H](c2ccco2)N1c1nccs1 244998 HYIFXSJIOTYFFI-KOLCDFICSA-N 275.333 2.246 0 1 CEAF NCCN1C(=O)S/C(=C\CCc2ccccc2)C1=O 58649637 OWAWVTVFAPFZCJ-WQLSENKSSA-N 276.361 2.157 0 1 CEAF CN1[C@@H]2CC[C@@H]1CC(OC(=O)c1cnn3ccccc13)C2 100052035 OYMSVEYECKLFKC-VXGBXAGGSA-N 285.347 2.116 0 1 CEAF COCc1cc(=O)nc2n(C)[nH]c(-c3ccccc3)c1-2 104302736 HSJYCRJKNGUJCF-UHFFFAOYSA-N 269.304 2.027 0 3 CEAF CN1CCOc2cc(COc3ccccc3)cnc21 66098330 XAGOQHLVLYAAMO-UHFFFAOYSA-N 256.305 2.489 0 1 CEAF in-vitro COC1=C2C[C@H](C(C)(C)O)O[C@@H]2N(C)c2c(O)cccc21 2356869499 XMZVHOUPMBHAEW-DOMZBBRYSA-N 291.347 2.085 0 1 CEAF Cc1ccc(C(=O)C[C@@H](SCC(=O)O)C(=O)O)c(C)c1 28473929 DSKWGGYQAFVEKH-GFCCVEGCSA-N 296.344 2.147 0 1 CEAF O[C@@H]1c2cc(Cl)ccc2OC[C@H]1n1ccnc1 27332194 ZDSBZDKEOGSOHL-ZYHUDNBSSA-N 250.685 2.204 0 1 CEAF COc1ccc2c(c1)COc1ccc(CC(=O)O)cc1C2=O 39202948 JQSJMCHONHETNW-UHFFFAOYSA-N 298.294 2.446 0 1 CEAF CC1=CC(=O)O[C@H](/C=C/C[C@@H](O)/C=C\C=C(/C)CO)C1 34729518 KBBRBALEDSNXLG-HNYBJLLHSA-N 278.348 2.050 0 1 CEAF C[C@@H]1C=C2C(=O)OC[C@H]2[C@H](O)[C@H]2CC(C)(C)C[C@H]12 85876806 WAZRIBIDVKNFFE-KABOQKQYSA-N 250.338 2.149 0 1 CEAF in-man CC1=C2C[C@H]3[C@@H](C[C@@]2(C)CC[C@H]1O)OC(=O)[C@@H]3C 238761437 TXCVKXVNQXPDDO-LPXRMJKRSA-N 250.338 2.435 0 1 CEAF CC[C@H]1C/C=C\C[C@H](CC)NC(=O)[C@H](C)CC(=O)N1 95662315 KQFLHALIRPSVNP-SYLYWLNWSA-N 266.385 2.152 0 1 CEAF C[C@@H]1CC[C@@H](c2ccoc2)N2[C@H]1CC[C@@](C)(O)[C@H]2O 238742634 QSHYYIYLRZCESD-BGNCJLHMSA-N 265.353 2.284 0 1 CEAF COC(=O)[C@H](OC)c1cc2c3c(cccc3n1)CC2 587213101 YDZFLOXHFWTNQD-CQSZACIVSA-N 257.289 2.194 0 1 CEAF C/C(=C\c1cc2c3c(cccc3n1)CC2)NCCO 587212853 LLOAXQNQVWLZII-PKNBQFBNSA-N 254.333 2.276 0 1 CEAF COc1cccc(OC)c1-c1ccc2c(O)nc(O)nc2n1 587559915 PDETXNRKDCCWPY-UHFFFAOYSA-N 299.286 2.120 0 1 CEAF CC(C)(CO)[C@@H](O)c1nc2cc(Cl)c(Cl)nc2[nH]1 586901995 VGHPRGHRIDKRSU-ZETCQYMHSA-N 290.150 2.317 0 1 CEAF COc1ccc2nc(-c3nc(Cl)cnc3N)[nH]c2c1 587088189 URBJFTIZEADBEM-UHFFFAOYSA-N 275.699 2.264 0 1 CEAF Cc1ccnc2c1CCN[C@@H]2c1ccccc1C(=O)O 963078775 ZCZDRTQWIDFCTC-OAHLLOKOSA-N 268.316 2.323 0 1 CEAF O=C(O)C[C@H]1CCC[C@]12NCCc1ccc(O)cc12 963329678 QSHAYZCPUKWXOV-ABAIWWIYSA-N 261.321 2.008 0 1 CEAF C[C@H](Nc1nc(-c2ccncc2)nc2cnccc12)[C@@H](C)O 1857599056 DIENBOUAPGFURA-WDEREUQCSA-N 295.346 2.268 0 1 CEAF CCC(=O)c1cc(OC)c(C[C@@H](C)N)cc1OC 25983843 ACCIWGPKICCJMA-SECBINFHSA-N 251.326 2.186 0 1 CEAF CCCNC(=O)Cn1cccc1C(=O)c1ccccc1 4100221 DONIYADQJWRFFL-UHFFFAOYSA-N 270.332 2.245 0 3 CEAF C[C@@H]1C[C@H](O)[C@@H]2[C@H](C=C[C@]3(C)OCCC(=O)[C@@]23C)C1 2356450555 ZWZKIISAHBGTDY-SSGSENKNSA-N 264.365 2.334 0 1 CEAF Cc1cc2c(c(C(=O)O)c1)N(C)C(=O)c1cccnc1O2 6521866 PCICRFXDXSEVNI-UHFFFAOYSA-N 284.271 2.471 0 1 CEAF C[C@@H](O)c1onc(-c2cccnc2)c1C(=O)N1CCCC1 2356295733 XQBJSTSAQDRJPX-SNVBAGLBSA-N 287.319 2.026 0 1 CEAF O=C(O)c1cc(C(=O)c2ccccc2)c2ccccn2c1=O 59282178 PHTAKDLMOHLRLP-UHFFFAOYSA-N 293.278 2.229 0 1 CEAF CO[C@@H]1O[C@]2(O)CCC3=C[C@H](O)C[C@H](C)[C@]3(C)[C@@H]2[C@@H]1C 2356533976 VNYFBYDPZXXVGG-CZMGDOKTSA-N 282.380 2.057 0 1 CEAF CCN1CCCc2c1c1cc(OC)ccc1[nH]c2=O 118734310 WXJLMWCVIOSJGF-UHFFFAOYSA-N 258.321 2.309 0 1 CEAF CO[C@@H]1C[C@H](C)[C@]2(C=C(CO)CC(=O)[C@H](C(C)C)C2)O1 2356784985 QZAYLDQQPSKDIO-DLKVLKDVSA-N 282.380 2.308 0 1 CEAF CC(C)=CC=C[C@]1(C)C[C@](C)(O)[C@@H](O)C[C@@H]1CO 2356791741 IXLNMOAMISGNGX-BARDWOONSA-N 254.370 2.029 0 1 CEAF COC1=C2C[C@@H](C(C)(C)O)O[C@@H]2N(C)c2ccc(O)cc21 2356829121 IVBPTOHQSZRGAH-ZFWWWQNUSA-N 291.347 2.085 0 1 CEAF Cc1nc2ncnn2c2c1CCN2[C@H](C)CC(C)C 28090864 HENNCVMYMJIUIS-SNVBAGLBSA-N 259.357 2.230 0 1 CEAF CCNC(=O)C[C@@H]1CCc2cc(OC)c(OC)cc21 40863859 MSOKTDLSYFNWHV-NSHDSACASA-N 263.337 2.260 0 1 CEAF COc1c(O)cc2c3c1-c1cc(O)ccc1C[C@@H]3NC2=O 238789820 GEVICVSRKGUECY-NSHDSACASA-N 283.283 2.114 0 1 CEAF CC(C)[C@@](C)(O)c1nc2cc(F)cc(C(=O)O)c2[nH]1 586892934 YIDXLGFDRRFSPO-CYBMUJFWSA-N 266.272 2.264 0 1 CEAF Nc1ccnc2[nH]c(C[C@@H]3OCCc4ccsc43)nc12 587033989 BBRLOKBHJWZEHQ-JTQLQIEISA-N 286.360 2.458 0 1 CEAF C[C@H](O)c1ncc(-c2nc3cccc(C(=O)O)c3[nH]2)s1 587022831 ZRZRQEMLCZDYMH-LURJTMIESA-N 289.316 2.438 0 1 CEAF COC(=O)C[C@@H](C(=O)OC)c1cc2c3c(cccc3n1)CC2 587213633 JSJWSUPADCRWKQ-GFCCVEGCSA-N 299.326 2.153 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](C(=O)C(F)(F)F)O2 587381716 KDWLXYWSSBMJGV-SECBINFHSA-N 273.210 2.042 0 1 CEAF NC[C@@H](Cc1ccc(Cl)cc1)c1nc2cncnc2[nH]1 587069312 IKUAYDFOYVXCEK-SNVBAGLBSA-N 287.754 2.291 0 1 CEAF Nc1cncc(-c2nc3cc4cn[nH]c4cc3[nH]2)c1 587253975 JBWWGGGULUVBLW-UHFFFAOYSA-N 250.265 2.083 0 1 CEAF Cc1ccc([C@@H](C)c2cnc3nc(O)nc(O)c3c2)o1 587560098 ASEZWTIFQLYEOX-QMMMGPOBSA-N 271.276 2.489 0 1 CEAF COCCCn1cc(O)c(-c2nc(C)cs2)c1N 958038270 ZQYAWLVJFLQJEH-UHFFFAOYSA-N 267.354 2.244 0 1 CEAF CCCN[C@@H]1CCc2ccc3[nH]c(C(N)=O)cc3c2C1 13832096 XVRLZUUEOHNLID-LLVKDONJSA-N 271.364 2.124 0 1 CEAF CCc1ccc(C(=O)C[C@H](SCC(=O)O)C(=O)O)cc1 28477069 LTOWWITULGXOQQ-LBPRGKRZSA-N 296.344 2.093 0 1 CEAF Cn1cc(SCC(=O)N2CCOCC2)c2ccccc21 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CC(C)[C@@](C)(O)c1nc2ccc([C@@H](N)N=O)cc2[nH]1 586885167 AGRSSJTXTBFBCI-WCQYABFASA-N 262.313 2.150 0 1 CEAF O=CNC[C@H]1CCCc2c1nc1cccc3c1c2CC3 587212891 MDPINKMALRGKGS-GFCCVEGCSA-N 266.344 2.499 0 1 CEAF COc1ccc(C=O)c(-c2nc3ccncc3[nH]2)c1OC 587786044 GHSFWOSZAPKWOY-UHFFFAOYSA-N 283.287 2.455 0 1 CEAF N=c1[nH]c2nc(-c3ccc(F)c(F)c3)nc-2c(Cl)[nH]1 587145958 XBNDPCPJDTWWCC-UHFFFAOYSA-N 281.653 2.316 0 1 CEAF CCN1c2cnccc2C(=O)N(C)c2cccnc21 5843315 RANNWRQNOQFPNO-UHFFFAOYSA-N 254.293 2.225 0 1 CEAF Oc1ccc(Nc2ccc(N3C[C@@H]4C[C@H](C3)N4)cn2)cc1 1857744881 CSAPZGIGQIMGDS-BETUJISGSA-N 282.347 2.081 0 1 CEAF CCC(=O)NCC[C@H]1CCc2ccc3c(c21)OCCO3 13491284 ISWKMBFZJOJGPJ-GFCCVEGCSA-N 275.348 2.404 0 1 CEAF CC(=O)Nc1ccc2c(c1)S(=O)(=O)c1ccccc1C2 26185536 TXBVIZUFPJHPEN-UHFFFAOYSA-N 287.340 2.382 0 1 CEAF CC[C@H]1O[C@@H]2c3ccccc3CO[C@@H]2[C@H]1OC(C)=O 103286095 YUXYJJVKCWOLOW-KBXIAJHMSA-N 262.305 2.367 0 1 CEAF c1ccc(OCc2cn(-c3cccnc3)nn2)cc1 29127785 FNRYRMPPXRDBBG-UHFFFAOYSA-N 252.277 2.241 0 1 CEAF CN1CC[C@H](CC(=O)O)[C@@H](Cc2nc3ccccc3[nH]2)C1 2356431915 JUYSCEJYSDIQAD-NEPJUHHUSA-N 287.363 2.148 0 1 CEAF CC[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(Cl)c1 116752501 CVAGOWUXEANSJG-RYUDHWBXSA-N 264.712 2.088 0 1 CEAF Oc1ccc(-c2ccc(-c3ccc(O)nn3)s2)nn1 29467854 NVQFTVBILHZBCC-UHFFFAOYSA-N 272.289 2.073 0 1 CEAF CCC[C@@H]1C[C@H]2OC(=O)c3c(cc(O)c(OC)c3O)[C@H]2O1 2356659968 ZXWQOPCWRZRWHP-XBURVNOZSA-N 294.303 2.276 0 1 CEAF CC(C)C/C=C1\C[C@H]([C@H](CO)OC(=O)CC(C)C)OC1=O 38156369 VFZQJDFQMKCYGG-BDPFXEMMSA-N 298.379 2.225 0 1 CEAF Fc1ccc([C@@H]2NNCc3nc4ccccc4n32)cc1 84669330 KCLWLQVJEFTISP-OAHLLOKOSA-N 268.295 2.330 0 1 CEAF O=C(NC[C@H]1CC2CCN1CC2)c1ccc(F)cc1 84709328 BKWWBTVYMGVNJK-CQSZACIVSA-N 262.328 2.040 0 1 CEAF CC(=O)[C@H]1CO[C@]2(C)C=C(c3ccccc3)[C@H](O)C[C@H]12 84730256 VIVXZKWJSSFBTH-QBPKDAKJSA-N 272.344 2.445 0 1 CEAF NCCC[C@H](Cc1cn([C@H]2C[C@@H]3CC[C@@H]2C3)cn1)C(=O)O 144081421 MSFPTFZXHMPOFF-BHPKHCPMSA-N 291.395 2.226 0 1 CEAF CC[C@@H](C)NC(=O)c1nc(-c2ccc(F)cc2)cnc1N 473100537 IANGJUMEBLGZGO-SECBINFHSA-N 288.326 2.393 0 1 CEAF COc1ccc(CN2CCCC2)cc1OC(=O)N(C)C 299832983 UUUILDZMZNGUPH-UHFFFAOYSA-N 278.352 2.351 0 1 CEAF COC(=O)c1cc(Cl)c2[nH]c([C@@H]3O[C@H]3C)nc2c1 586916760 DBZKGXRHSKABOY-XUOSJQGZSA-N 266.684 2.463 0 1 CEAF O[C@@H](c1nc2ccc(F)c(F)c2[nH]1)C1CCOCC1 586912676 FWXXWFQUIOJNHX-GFCCVEGCSA-N 268.263 2.301 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(O)nc1)O2 587393231 CVWIRWOBTDBMMB-CYBMUJFWSA-N 270.288 2.384 0 1 CEAF C[C@@H](NC(=O)CC(F)(F)F)c1nc2cccnc2[nH]1 587092943 BTNJAHZZQZIECO-ZCFIWIBFSA-N 272.230 2.088 0 1 CEAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCNC2 587597451 UNIHDXWGSGFTAB-WMLDXEAASA-N 297.310 2.086 0 1 CEAF Cc1cccc2c1C(=O)[C@H]1[C@H](CCN3CCC[C@H]13)O2 1719383 DXTYYNIKCKARPP-OSAQELSMSA-N 257.333 2.423 0 1 CEAF in-vivo C(=C/c1ccccc1)\Cn1nnc(Cc2cccnc2)n1 28969330 AGNZRJUBGONHIU-WEVVVXLNSA-N 277.331 2.372 0 1 CEAF CNN(C)c1nnc(-c2ccccc2Cl)s1 26377695 MOWLPFAAIQWXRU-UHFFFAOYSA-N 254.746 2.429 0 1 CEAF COc1ccc(COc2cccc3nc(N)nc(N)c23)cc1 28971309 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N=c1[nH]cc2nc([C@H]3C[C@]34CCc3ccccc34)nc-2[nH]1 586891105 SNHDXHVDCROLAH-BZNIZROVSA-N 277.331 2.089 0 1 CEAF C=C(NC(C)=O)c1nc2cccc(Br)c2[nH]1 587203888 POLYKZWEFFFRMI-UHFFFAOYSA-N 280.125 2.432 0 1 CEAF COC(=O)Cc1ccccc1-c1nc2ccnc(O)c2[nH]1 587782955 AZURVPBVHPDIOZ-UHFFFAOYSA-N 283.287 2.046 0 1 CEAF COc1cc2c3c(c1)O[C@]1(COCc4[nH]ccc41)[C@@H](C2)C3=O 587438406 OCWJAIXFQOZJFO-SJCJKPOMSA-N 297.310 2.196 0 1 CEAF COc1cc2nc(CSC(C)(C)C(=O)O)[nH]c2cn1 586960589 XOFKEIVREIQTKE-UHFFFAOYSA-N 281.337 2.063 0 1 CEAF Cc1cc(O)c(C(=S)NC2CCCCC2)c(=O)o1 1857749413 UUVCXHBMYULJRI-UHFFFAOYSA-N 267.350 2.252 0 1 CEAF Cc1cc(-c2nc(=NC3(C)CC3)c3ccncc3[nH]2)on1 1857568535 XZHFDPRSPNKPKS-UHFFFAOYSA-N 281.319 2.375 0 1 CEAF O=C1N[C@H](c2c[nH]nc2-c2ccccc2)Nc2cnccc21 1857745041 XAOLOGDYNWABQY-OAHLLOKOSA-N 291.314 2.326 0 1 CEAF COc1ccc2c(c1)OC[C@H](c1ccc(O)cc1O)[C@H]2O 1857758258 YPAZHIHUIMDZGL-CJNGLKHVSA-N 288.299 2.316 0 1 CEAF COc1ccc2c(c1)[C@H](CNC(=O)C(F)(F)F)CC2 13491253 DANSBSBFZAMOOR-VIFPVBQESA-N 273.254 2.404 0 1 CEAF CC(C)=CCc1ccc(O)c(C=O)c1C=C[C@H](O)[C@H](C)O 2356415548 OHBXSRVIYYVINH-LRDDRELGSA-N 290.359 2.468 0 1 CEAF CC(C)[C@@H]1C=C[C@@](C)(O)CCC=C(CO)C[C@@H]1O 2356383371 KNKUQTYESRPETI-KKUMJFAQSA-N 254.370 2.029 0 1 CEAF CN(C)CCNC(=O)c1cccc2[nH]c(-c3ccco3)nc12 27892408 FSDAXDKKZCVWHR-UHFFFAOYSA-N 298.346 2.114 0 1 CEAF CC[C@@H](OC(C)=O)c1ccc(O)c(OC(C)=O)c1 103255914 UQNQPGMKJADLEF-GFCCVEGCSA-N 252.266 2.332 0 1 CEAF CC(=O)NCn1cc(-c2ccc(-c3ccoc3)cc2)c(=O)o1 28524755 FJSBSLBKUWOMSR-UHFFFAOYSA-N 298.298 2.462 0 1 CEAF Cc1cc2oc(=O)c(C)c-2cc2c1[C@H](O)C[C@@]2(C)O 2356802729 WJFLVAGSQYAIPO-IAQYHMDHSA-N 260.289 2.006 0 1 CEAF Cc1ccc(C(=O)CN2C=CC(N(C)C)C=C2)cc1 2356870488 XRYVMGBOQDZEPP-UHFFFAOYSA-N 256.349 2.451 0 1 CEAF CCCC[C@H](/C=C\[C@H](O)C/C=C\C(=O)O)OC(C)=O 39044326 OLAUQXWOXCGMJB-GKNUSNTISA-N 270.325 2.056 0 1 CEAF CCOC(=O)/C=C\n1nnnc1-c1ccccc1Cl 40979492 DGNMSAGNIAHKFN-FPLPWBNLSA-N 278.699 2.027 0 1 CEAF O=C(NC1CCCC1)Oc1cccc(C2=NCCO2)c1 45314732 CZLZSOGCPCYELR-UHFFFAOYSA-N 274.320 2.494 0 1 CEAF CN1c2ccccc2[C@@]2(O)C(=O)[C@@]1(C)[C@H]1CCC=C[C@@H]12 253777080 FEFNMFNVMZYPEE-IYVPYFHTSA-N 269.344 2.248 0 1 CEAF O=C(/C=C/C=C/c1ccc2c(c1)OCCO2)NC1CC1 473248411 NUBZLTKBXBEFPN-ZPUQHVIOSA-N 271.316 2.306 0 1 CEAF CCOC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@]12C(=O)Oc1ccccc12 653915689 XLCYFAYMLAJCBV-KOZDUTSQSA-N 284.311 2.229 0 1 CEAF CN(C)C(=O)Cc1nc2cccc(OC(F)(F)F)c2[nH]1 587197386 NYGYQQDEDFTVLE-UHFFFAOYSA-N 287.241 2.092 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)-c1sccc1C3 587563347 GIFCZUHFRTXWKX-UHFFFAOYSA-N 257.274 2.069 0 1 CEAF COc1cc2c3c(c1)O[C@H](c1ccc(C)nc1N)[C@@H](C2)C3=O 587431531 GFTCDFBHIXJSOQ-BLLLJJGKSA-N 296.326 2.470 0 1 CEAF Cn1nc(-c2nc3cccc(Cl)c3[nH]2)c(F)c1O 587155555 MEQPADUTUOPMAV-UHFFFAOYSA-N 266.663 2.462 0 1 CEAF CCOCCOCc1nc2cccc(OC)c2[nH]1 587778095 HDRJIQNOJBJRDT-UHFFFAOYSA-N 250.298 2.125 0 1 CEAF C[C@@H](c1ccc(N(C)C)cc1)c1nc2cnnc(O)c2[nH]1 587195739 LQVUQAHJLOUPMG-VIFPVBQESA-N 283.335 2.276 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)C=C(c1cccnc1)CC3 587553705 DITOBBVUYKYMJD-UHFFFAOYSA-N 292.298 2.318 0 1 CEAF Nc1ccc(Cl)cc1C(=O)CCNC(=O)C1CC1 13677942 FWERKMWHSSZVLO-UHFFFAOYSA-N 266.728 2.021 0 1 CEAF COc1c2c(c(OC)c(OC)c1OC)[C@H](C)N(C)CC2 14724737 JXZLFAQHCBYFLH-VIFPVBQESA-N 281.352 2.270 0 1 CEAF Cc1nn(C)c2c1C(c1ccccc1Cl)=NCC(=O)N2 169335498 SOSQUKKIKOWGOF-UHFFFAOYSA-N 288.738 2.171 0 1 CEAF CC1=CC(=O)[C@@H](O)[C@@]2(CO2)[C@@H]2CC(C)(C)[C@H]2CC1 253650589 FENYMDPUPDDJBK-FMVNMVDZSA-N 250.338 2.088 0 1 CEAF Nc1ncc(NCc2ccc3ccccc3c2)c(N)n1 13532455 HRLYBHOTSOETTC-UHFFFAOYSA-N 265.320 2.406 0 1 CEAF CC(=C[C@H]1C[C@@]23[C@H]4CC[C@@](C)(O[C@H]2O1)[C@H]3C4)C(=O)O 2356324621 SIDAVWFGTAYCMJ-DGIALVHNSA-N 264.321 2.338 0 1 CEAF COP(=O)(OC)[C@H](C)OC(=O)COc1ccccc1 103280476 HZANRKFQHVHYPM-SNVBAGLBSA-N 288.236 2.441 0 1 CEAF O[C@@]12[C@H]3[C@H]4C[C@@H]5[C@@H]6[C@H]4[C@@H]1[C@H]6[C@H]([C@@H]35)N2CCc1cccc(F)c1 100383271 FYGREZKTJIXWIH-LIOSSLOSSA-N 297.373 2.129 0 3 CEAF in-vitro CCN(CC)CC[C@H]1CN(C)C(=S)c2cccnc2O1 26271461 MWGQRUIDZMAPNQ-LBPRGKRZSA-N 293.436 2.182 0 1 CEAF C[C@@H]1CC(=O)[C@]23CCCNCCC[C@H]2C(=O)C[C@H]3C1 2356652613 JRLFFKWUEPCMGW-ZWUHOBOKSA-N 263.381 2.341 0 1 CEAF Cc1ccc(Cn2cnc(N)c3ncnc2-3)cc1C 33814904 MGTRBKKQRKUGKJ-UHFFFAOYSA-N 253.309 2.025 0 1 CEAF CC1(C)C[C@H]2[C@@H](C1)C(=O)c1coc(CO)c1[C@]2(C)O 199914803 HOJZCRCFJWJCPP-UYNUJQBQSA-N 264.321 2.228 0 1 CEAF CO[C@@H]1C=CC2=CCN3CCc4cc5c(cc4[C@]23C1)OCO5 85730718 TVOFUERNMZTYRM-KDOFPFPSSA-N 297.354 2.384 0 1 CEAF endogenous,in-man CC(C)(O)[C@@H]1CCC[C@@]2(C)[C@H](O)CC[C@@](C)(O)[C@H]12 238786733 ZPDHVDPIZLFYGN-MYYUVRNCSA-N 256.386 2.086 0 1 CEAF Cc1ccc(N[C@@H]2CC[C@@H](C3OCCO3)C[C@H]2O)cc1 299887386 YTKCTUADZOOLRQ-BPLDGKMQSA-N 277.364 2.309 0 1 CEAF Cc1ccc(C(=O)O)cc1-c1ccc2c(O)nc(O)nc2n1 587560277 DTSCSFKTCCPTFX-UHFFFAOYSA-N 297.270 2.110 0 1 CEAF CC[C@H]1OCCC[C@@H]1c1nc2cc(C(=O)OC)ncc2[nH]1 586912433 OQAAHIQITWAUGE-TVQRCGJNSA-N 289.335 2.417 0 1 CEAF NC(=O)c1ccc2nc(/C=C\c3ccc(N)cc3)[nH]c2c1 587251427 GUNKIMMSSFZNQF-BAQGIRSFSA-N 278.315 2.414 0 1 CEAF O=C(O)CS/C=C1/NC(=O)c2c(sc3c2CCC3)N1 958059159 WLLMNEXESODHDM-YWEYNIOJSA-N 296.373 2.009 0 1 CEAF Cc1cc2c(cc1F)[C@@]1(CC=Cn3c(C=O)cnc31)NCC2 962095894 YCWCAMSIGXUZLR-QGZVFWFLSA-N 297.333 2.407 0 1 CEAF Cc1ccnc([C@@H]2NCCc3c(C(=O)O)cccc32)c1 963128437 ADSOXYDJEITJRA-OAHLLOKOSA-N 268.316 2.323 0 1 CEAF CC(C)OC[C@]1(C)NCCc2c(C(=O)O)cccc21 963126014 VKKQSWYZSZDIMA-HNNXBMFYSA-N 263.337 2.171 0 1 CEAF O=c1c2cccc3c2c(cn1[C@H]1CN2CCC1CC2)CC3 13832780 DZBNELWOXXWOPJ-INIZCTEOSA-N 280.371 2.367 0 1 CEAF C/C=C(\C)C(=O)Oc1cc(C)ccc1[C@]1(CO)CO1 15169450 CQXZARCGOSILEP-GZOXUHRPSA-N 262.305 2.084 0 1 CEAF biogenic,in-vitro CCCCN(C)c1c2c(nc3ncnn13)CCCC2 201445942 UGYRBWGFZCWPDF-UHFFFAOYSA-N 259.357 2.239 0 3 CEAF O=C(Cc1cn2ccccc2n1)c1ccc(O)cc1O 189140 IFCWBOIHEAFVNO-UHFFFAOYSA-N 268.272 2.171 0 1 CEAF C[C@]1(O)CC[C@@H]2[C@H](C=C[C@@]3(C)OCCC(=O)[C@H]23)C1 2356325501 YBLKAJOTCRDLGS-NKQKNBIVSA-N 250.338 2.088 0 1 CEAF CCCNC(=O)N1[C@@H]2CC[C@@H]1CC(O)(c1cccnc1)C2 100983141 ZAUMOTUQYBQDCY-ZIAGYGMSSA-N 289.379 2.016 0 1 CEAF CN(C)CCCc1ccc2[nH]c(=O)c3c(c2c1)NCCC3 118733956 HCROYSFMALJPIV-UHFFFAOYSA-N 285.391 2.380 0 1 CEAF OC1CCN(c2ccc(-c3ccccc3F)nn2)CC1 27203871 YXXWLKWZXTUCDD-UHFFFAOYSA-N 273.311 2.244 0 1 CEAF COc1cc(O)c2c(c1C)[C@H](CO)c1c(C)coc1C2=O 2356738757 YMOXJRGOIAQFJJ-SECBINFHSA-N 288.299 2.279 0 1 CEAF CC(=O)O[C@@H]1CC=C2[C@H](O)CC[C@H](C)[C@]2(C)[C@@H]1C(C)=O 2356802343 SCQSPUZVVMSPML-ZRHYHYNXSA-N 280.364 2.251 0 1 CEAF Oc1ccc(Cn2nncc2-c2cc(O)cc(O)c2)cc1 73138897 KTDZIRMMGQPNRC-UHFFFAOYSA-N 283.287 2.110 0 1 CEAF Oc1cccc(Nc2nc(Cl)nc3[nH]cnc23)c1 40943231 GQQGXGBYWOXQSN-UHFFFAOYSA-N 261.672 2.456 0 1 CEAF O=C(c1cncnc1)c1cc(F)c(Cl)cc1O 96939303 KTTYRCAWLZNCKM-UHFFFAOYSA-N 252.632 2.206 0 1 CEAF Cc1coc2c1[C@@H](O)[C@]1(C)[C@@H](C)CC[C@H](O)[C@H]1C2=O 238777261 IINQVPBERPRLGN-IOJWWUGISA-N 264.321 2.231 0 1 CEAF CCCCNC(=O)O[C@@H]1C[C@H]2C[C@H]1[C@H]1CCCCN1C2=O 263590890 ANSNPXWBWVIOSG-XJFOESAGSA-N 294.395 2.302 0 3 CEAF Cc1ccc(CN2C[C@H]3CN(c4ncccn4)C[C@@H]3C2)cc1 299843322 QREJTKFEEONQDS-IRXDYDNUSA-N 294.402 2.353 0 1 CEAF NC1CC(Cc2nc3ccnc(Br)c3[nH]2)C1 587255397 MXLSVNAAXRGDMD-UHFFFAOYSA-N 281.157 2.000 0 1 CEAF COc1cnc(-c2nc3ncc[nH]c-3n2)cc1Cl 587065305 NRRQTBNPSJSYOG-UHFFFAOYSA-N 261.672 2.029 0 1 CEAF COc1cc2c3c(c1)O[C@@]1(CCCOCC1)[C@@H](C2)C3=O 587450680 FRESFNRCZWTKNL-BLLLJJGKSA-N 274.316 2.382 0 1 CEAF Oc1ccc(C2(c3nc4cnncc4[nH]3)CCOCC2)cc1 586913243 KGFCCSYLFZEUOA-UHFFFAOYSA-N 296.330 2.155 0 1 CEAF CC(C)[C@@]1(C)Cc2cc3c(O)nc(O)nc3nc2C1 587562232 SNWSBAXCFKSGQG-AWEZNQCLSA-N 259.309 2.197 0 1 CEAF Nc1ccnc2[nH]c(-c3cc(F)nc(N4CCCC4)c3)nc12 587177198 CANUEZUDOCJRFI-UHFFFAOYSA-N 298.325 2.341 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccncc1N)O2 587388502 CBVHTIHLHWSPGV-AWEZNQCLSA-N 269.304 2.261 0 1 CEAF COC(=O)CC[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587399204 JQILPVDONHEEDO-HNNXBMFYSA-N 277.320 2.254 0 1 CEAF C=CCOC(=O)N[C@H]1COC(=O)C1(CCC)CCC 13558761 LFSMEOQQQLQKKA-NSHDSACASA-N 269.341 2.411 0 1 CEAF O=C(O)c1cc(=O)c2ccc3c(c2[nH]1)-c1ccccc1C3=O 169314531 CTZNLCPZSIIPQZ-UHFFFAOYSA-N 291.262 2.438 0 1 CEAF O=C(C[C@H]1[C@@H]2CN(Cc3ccsc3)C[C@H]12)N1CCCC1 503824011 QBABJBRIZZQOLL-QKDCVEJESA-N 290.432 2.438 0 1 CEAF COc1ccc(-n2cc3c(n2)CC[C@@H](C(=O)O)C3)cc1 108247539 TTYWYWMSECLGEO-SNVBAGLBSA-N 272.304 2.070 0 1 CEAF COc1ccccc1-c1csc(CC[C@H](N)C(=O)O)n1 1620336 XIVSAXZSRNYBPH-JTQLQIEISA-N 292.360 2.163 0 1 CEAF C[C@]1(O)CC[C@H]2[C@@H]3C(=O)CCO[C@]3(C)C=C[C@@H]2C1 2356325502 YBLKAJOTCRDLGS-SOMZYNEFSA-N 250.338 2.088 0 1 CEAF Cc1ccccc1[C@@H]1C[C@H](O)[C@@H](O)[C@H]1NCC1CCCC1 2356286118 RNAMHJBGXDMOFY-XLAORIBOSA-N 289.419 2.353 0 1 CEAF O=C(N1CCCCC1)C12C[C@@H]3C[C@H](CC(O)(C3)C1)C2 101120220 MAHYOOPIKDBLKJ-VRLRAXNCSA-N 263.381 2.330 0 1 CEAF O=c1cc(CC2CC2)c2c(O)nc(C(F)F)nc2o1 66075168 GPOLHHXCTZEGLE-UHFFFAOYSA-N 268.219 2.179 0 1 CEAF C[C@H]1C[C@H]2CC3=C(CCC(=O)N3)[C@]3(C1)NCCC[C@H]23 67913297 SODGYLLKKFRBQO-PVTKRXDGSA-N 260.381 2.339 0 1 CEAF CCOC(=O)[C@@]1(C)CCN1C(=O)c1ccccc1C 61905853 AJHJIPWILYLQHN-OAHLLOKOSA-N 261.321 2.163 0 3 CEAF NC1=CC=C2SN=C3c4ccccc4C(=O)[C@H]1[C@@H]23 28966694 KVVZPLOTMXGPIE-VXGBXAGGSA-N 254.314 2.306 0 1 CEAF CCOC(=O)c1cc(OC)cc(OC)c1C(=O)CC 2356738570 VIMIZWWIUAETCR-UHFFFAOYSA-N 266.293 2.473 0 1 CEAF C[C@H](c1ccccn1)N(CCCCN)Cc1ncccc1N 66079674 XVDAHVVDMFIUIX-CQSZACIVSA-N 299.422 2.361 0 1 CEAF CN1CC[C@](c2ccccc2)(N2CCCCC2)C1=O 71318896 LBPAWUSEFJACHD-MRXNPFEDSA-N 258.365 2.230 0 1 CEAF COC(=O)[C@]1(C(C)C)OC(=O)/C(=C\c2ccccc2)O1 212366667 WOLRXTMBZKSHDQ-RZXPCSSPSA-N 276.288 2.126 0 1 CEAF Cc1ccc(/C=C2\[C@H](O)Oc3ccccc3[C@H]2O)o1 1911579697 JIPBMTKTUJESNS-QMPFAZFSSA-N 258.273 2.416 0 1 CEAF CN1CCC=C([C@H]2SCC(=O)N2c2ccccc2)C1 45286475 BSRXRTYLTBWZAC-OAHLLOKOSA-N 274.389 2.354 0 1 CEAF Fc1ccc(-c2nnc(N3CCN4CCC3CC4)o2)cc1 96269588 LZNSXAAOXCUXIS-UHFFFAOYSA-N 288.326 2.160 0 1 CEAF Cc1ccc(N2C[C@H]3[C@@H](CN(C)C)CCC[C@H]3C2)nn1 299842622 VYWIOTLSSJDXTJ-ILXRZTDVSA-N 274.412 2.199 0 1 CEAF CC(=O)N[C@@H](Cc1nc2cnncc2[nH]1)c1ccc(C)cc1 587216547 FFXIMVGJCLOOEI-ZDUSSCGKSA-N 295.346 2.081 0 1 CEAF Brc1cnc2[nH]c(C3=COCC3)nc2c1 586912090 CZRPHQCPTXFFGU-UHFFFAOYSA-N 266.098 2.482 0 1 CEAF CCCc1c(O)ccc2c1O[C@H]([C@H](C)O)CC2=O 587487432 FOBBUXSORPKILK-SDBXPKJASA-N 250.294 2.059 0 1 CEAF Oc1cccc([C@@H](O)c2nc3cc4c(cc3[nH]2)OCCO4)c1 586893190 URBSHMPHHJIARA-OAHLLOKOSA-N 298.298 2.121 0 1 CEAF Cc1cc2nc(=O)c(/C=C3\C=Nc4ccccc43)c(N)n2o1 6131265 HKRCMWGJSZHVJB-JXMROGBWSA-N 292.298 2.435 0 3 CEAF C/C=C(\NC(=O)CCCCCCCCC(=O)O)C(=O)O 26026959 UIXQJLZLHYAFDZ-FUQNDXKWSA-N 285.340 2.296 0 1 CEAF O=C1C[C@H](C2c3ccccc3-c3ccccc32)C(=O)N1 103278100 KMNDOBFDFOKPKB-CQSZACIVSA-N 263.296 2.462 0 1 CEAF CC[C@H](O)CC[C@@H]1Cc2c(C)c(O)c(C)c(O)c2C(=O)O1 2356379594 ZYFJMOYLJGSVMD-WDEREUQCSA-N 294.347 2.347 0 1 CEAF COc1nc2nc(C(=O)c3ccccc3)cn2c2c1CCC2 28234455 NMYJAGJIOSCGEQ-UHFFFAOYSA-N 293.326 2.458 0 1 CEAF Cc1ccc(C[P@@](=O)(O)OCCN(C)C)cc1 103250452 CFAYCJBOKFJNJC-UHFFFAOYSA-N 257.270 2.259 0 1 CEAF CCc1ccc(OC[C@H](O)[C@H](C)NC(C)C)cc1 28226939 CUZFGTDGZMBXRB-WFASDCNBSA-N 251.370 2.375 0 1 CEAF C[C@@](O)(CC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O 26741063 UKILGIHQSXTNGL-LLVKDONJSA-N 277.103 2.402 0 1 CEAF NC1=N[C@@H](CCOc2ccc(Cl)c(Cl)c2)CO1 68198354 LUQMBHHUTSWMSB-ZETCQYMHSA-N 275.135 2.476 0 1 CEAF C/C=C(\NC(=O)[C@H]1[C@H](C(C)(C)C)C1(C)C)C(=O)O 26026044 LYBRMCPKMYMELM-BUMYOJGDSA-N 253.342 2.409 0 1 CEAF CC(C)[C@@]1(C(=O)O)OC(=O)C(=Cc2ccccc2)O1 2356645528 UDHDTCIFHXXHPE-AWEZNQCLSA-N 262.261 2.038 0 1 CEAF Nc1nonc1-c1nc2ccccc2n1CC1CCC1 34268964 AYGAZNIMFAQJIL-UHFFFAOYSA-N 269.308 2.469 0 1 CEAF COc1ccc([C@H]2OC(c3ccncc3)=NN2C(C)=O)cc1 72177465 IUWNWWSSSXROMO-MRXNPFEDSA-N 297.314 2.329 0 1 CEAF COc1ccc2c(c1)[C@@](C)(CCCN(C)C)C(=O)N2C 45202669 OZGRNKLIRVSEIF-MRXNPFEDSA-N 276.380 2.271 0 1 CEAF CN1CCC=C([C@H]2SCC(=O)N2c2cccc(O)c2)C1 45289895 BZKBULDEHOKLFO-OAHLLOKOSA-N 290.388 2.060 0 1 CEAF CO[C@]12C[C@@H]3CCC[C@H](C)[C@@]3(C)[C@H](O)C1=C(C)C(=O)O2 257558389 UTOHVMLCPJSXEB-RCVNGUSESA-N 280.364 2.410 0 1 CEAF endogenous,in-man CCCCCCSC(=S)N[C@H]1CCOC1=O 96929100 LNWHWZATLWPAMB-VIFPVBQESA-N 261.412 2.490 0 1 CEAF N[C@H](Cc1cscn1)c1nc2cc(Cl)cnc2[nH]1 587028249 NPIYGDOIBQTBHM-MRVPVSSYSA-N 279.756 2.310 0 1 CEAF Nc1ncnc2[nH]c([C@@H]3C[C@@]34CCc3ccccc34)nc12 586887275 HTKHUSVKIJUEBZ-MEDUHNTESA-N 277.331 2.307 0 1 CEAF CCOC(=O)c1c(-n2cnnn2)sc2c1CCCCC2 143518754 QTDAPOPJDXTRKU-UHFFFAOYSA-N 292.364 2.169 0 1 CEAF CCc1ccc(CCNc2cc(O)nc(O)n2)cc1 1857596901 LWZHMLGYJSGKNG-UHFFFAOYSA-N 259.309 2.105 0 1 CEAF COC(=O)c1c(O)cc(O)c(CC=C(C)C)c1O 14814664 NIRHYMAEGVHRAU-UHFFFAOYSA-N 252.266 2.099 0 1 CEAF O[C@]12[C@H]3[C@H]4[C@@H]5C[C@@H]6[C@H]4[C@@H]3[C@@H]([C@H]6[C@H]51)N2CC1CCCCC1 169291573 RRBNCHNWWUXYEM-LSTFAGSVSA-N 271.404 2.327 0 1 CEAF O=S(=O)(O)c1ccc(-c2c[n+]3ccccc3s2)s1 169318501 DOTHZUHMEILIIM-UHFFFAOYSA-O 298.390 2.462 0 1 CEAF COc1cc(C[C@@]2(C)SC(=O)[C@H](C)C2=O)cc(OC)c1 169719191 WEJLYUCXWKKWJA-RFAUZJTJSA-N 294.372 2.484 0 1 CEAF N=c1nc2c(c[nH]1)CCc1nc(Nc3ccccc3)ncc1-2 1857649016 NLAPLSSUCXXGER-UHFFFAOYSA-N 290.330 2.188 0 1 CEAF O=C(CC(=O)Nc1ccc(O)cc1)Nc1ccc(O)cc1 25500188 CFIRALHOYGBPEW-UHFFFAOYSA-N 286.287 2.065 0 1 CEAF CN1[C@H]2CC[C@H]1CN(c1ccc(Cl)nc1)CC2 299804658 RTLHHQFUQCXIMP-JQWIXIFHSA-N 251.761 2.408 0 1 CEAF C[C@]1(C(=O)NC2CCCC2)CCC(=O)N1Cc1ccco1 427004 VELXWHLYQJYRSD-MRXNPFEDSA-N 290.363 2.220 0 1 CEAF CC1(C)NC(=O)N(c2ccccc2Cl)[C@]1(C)NO 2223614 MDNGJPXNRGKQMM-LBPRGKRZSA-N 269.732 2.343 0 3 CEAF NC(=O)CSc1ncc(-c2ccc(Cl)cc2)[nH]1 4019790 OXAQQYYOGODCOH-UHFFFAOYSA-N 267.741 2.308 0 1 CEAF CCNC(=O)Oc1cccc2c1OC[C@H]1CCN(C)[C@@H]21 28461956 OZZLFEZFCLBCIV-ZWNOBZJWSA-N 276.336 2.180 0 1 CEAF NC(=O)C1CCN(c2ccncc2-c2ccccc2)CC1 117589163 FIPFUCYFFOCQDC-UHFFFAOYSA-N 281.359 2.450 0 1 CEAF CCOC(=O)Cc1cc(OC)cc(OC)c1C(=O)CC 2356613350 IJRJRVFFFFHMIJ-UHFFFAOYSA-N 280.320 2.402 0 1 CEAF CCC(=O)N1CC[C@@]1(C)C(=O)Nc1cccc(OC)c1 61903901 UMXHKELCRBOJIA-HNNXBMFYSA-N 276.336 2.035 0 3 CEAF CC(C=CC1CC1)=C[C@@H]1[C@H](O)[C@@](C)(O)[C@@H]2C=CC=CN21 2356813837 BVAVUCXYMTZULA-QZWWFDLISA-N 273.376 2.147 0 1 CEAF CCCNC(=O)[C@@]1(C)CCN(C(=O)c2sccc2C)C1 61896593 BAASHNRFKKONSR-HNNXBMFYSA-N 294.420 2.435 0 3 CEAF COc1cc([C@H](C)/C=C(/C)CC(=O)O)oc(=O)c1C 31160457 MWTVGWBTYVLIJJ-BZJXQOFCSA-N 266.293 2.481 0 1 CEAF Clc1cc(N2CC[C@@H]3CN[C@@H]3C2)cnc1Cl 35080296 PDNPYVGEHRTDKO-GMSGAONNSA-N 258.152 2.187 0 1 CEAF COc1ccncc1-c1cc(C(N)=O)c2[nH]ccc2c1 71330805 LFTVIGAUPYXAOT-UHFFFAOYSA-N 267.288 2.337 0 1 CEAF OCc1cc2ncnc(Nc3ccc(O)cc3)c2cc1CO 137433980 OHQQFYCZENVXDJ-UHFFFAOYSA-N 297.314 2.064 0 1 CEAF CC[C@@H]1OC(=O)c2c1cc(OC)c(OC)c2OC 40379221 IFZFGLFEHCJCMD-QMMMGPOBSA-N 252.266 2.334 0 1 CEAF O=[n+]1[nH]n(-c2ccccc2)c(Br)c1Cl 377841290 OUIBFYFRIUCGBG-UHFFFAOYSA-N 275.513 2.136 0 1 CEAF N[C@@H]1CCc2cccc(-c3ccncc3F)c2CC1=O 473081609 COORWRHMWBBFKQ-OAHLLOKOSA-N 270.307 2.273 0 1 CEAF Oc1ncnc2[nH]c(-c3ccc(Br)o3)nc12 587006851 QNFLHAHTGZKPLG-UHFFFAOYSA-N 281.069 2.081 0 1 CEAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1C1COC1 587619391 XOZMTXLYXWFYOX-PBHICJAKSA-N 298.294 2.369 0 1 CEAF N=c1nc2nc(-c3ccc(CN=O)cc3)[nH]c2c(Cl)[nH]1 587190888 UMYGOISQXBMWDS-UHFFFAOYSA-N 288.698 2.352 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1c[nH]nc1C)O2 587395733 HADRPDPMJCUUFB-HNNXBMFYSA-N 271.320 2.489 0 1 CEAF Oc1ncnc2[nH]c(-c3cc4c(s3)CCC4)nc12 587037016 QIKLDQKVMLNBIM-UHFFFAOYSA-N 258.306 2.276 0 1 CEAF COc1nccc2nc(Cc3ccc(CC(=O)O)cc3)[nH]c12 587961628 MIBIMASWKDQQKH-UHFFFAOYSA-N 297.314 2.184 0 1 CEAF COc1ccc(C=O)cc1-c1nc2cc(N)c(N)cc2[nH]1 587787907 SJMUQWWGQYTSNZ-UHFFFAOYSA-N 282.303 2.215 0 1 CEAF CCOC(=O)Cc1ccc2nc([C@@H]3O[C@H]3C)[nH]c2c1 586917853 WOPDCERTUOZQCS-ISVAXAHUSA-N 260.293 2.128 0 1 CEAF Cc1ccc2c(ccc3nc(CC4OCCO4)[nH]c32)n1 586908872 UBDHBWOVITXKQS-UHFFFAOYSA-N 269.304 2.335 0 1 CEAF Oc1ccccc1C1=N[C@@H](Cc2cnc[nH]2)CS1 1857763061 AGJYNAQBTFSPHI-JTQLQIEISA-N 259.334 2.220 0 1 CEAF CN1C(=O)/C(=C/C(=O)OC(C)(C)C)c2ccccc21 1772619010 YPPHPRWDWNSGBE-PKNBQFBNSA-N 259.305 2.388 0 1 CEAF C[C@@H](O)[C@@H](C)Nc1nc(-c2ccncc2)nc2cnccc12 1857599053 DIENBOUAPGFURA-GHMZBOCLSA-N 295.346 2.268 0 1 CEAF COCCCN[C@@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21 2491912 JYMPYGPNMMPDGG-CYBMUJFWSA-N 292.379 2.014 0 1 CEAF CN[C@@H]1CCCc2onc(OCOC(=O)C(C)(C)C)c21 3982118 IUASSYDNPFIYAT-SECBINFHSA-N 282.340 2.197 0 1 CEAF CNc1nc(=O)[c-]([C@H](C)c2c[nH]c3ccccc23)o1 100199471 CUABWQMKEVUWKB-MRVPVSSYSA-N 256.285 2.429 0 1 CEAF in-vitro CC[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(=O)O1 103146810 UAXNYZPENRXDKY-MAPQJVESSA-N 294.391 2.353 0 1 CEAF CC(C)CNC1=C[C@@H]2C(C(F)(F)F)=CC(=O)N[C@H]2C=C1 101108623 ZWOKYTPPSINULB-PWSUYJOCSA-N 286.297 2.289 0 1 CEAF CC(=O)NCn1cc(-c2ccc(C(C)C)cc2)c(=O)o1 28377819 YFOPKWOLMSCBNI-UHFFFAOYSA-N 274.320 2.325 0 1 CEAF NC(=O)c1cc(-c2ccnc(N)c2)[nH]c1-c1ccccc1 64513620 LYHFNINNXAAWNF-UHFFFAOYSA-N 278.315 2.425 0 1 CEAF CC(=O)n1c(Cc2ccc(O)cc2)nc2ccccc2c1=O 2356846241 OLNQDOBYCURQQL-UHFFFAOYSA-N 294.310 2.353 0 1 CEAF COC1=CC(=O)O[C@@]12Oc1cc(O)cc(C)c1C[C@@H]2C 2356871022 XWMWNVWBHJDLED-BJOHPYRUSA-N 276.288 2.055 0 1 CEAF COc1ccc(/C=C/C(=O)CC(C)=O)c(OC)c1OC 35994677 VSRLFUSGJBCYME-FNORWQNLSA-N 278.304 2.274 0 1 CEAF 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298.302 2.028 0 1 CEAF C[C@@H](N)Cc1c2c(c(C(F)(F)F)c3c1OCC3)OCC2 13862362 KMWGSFWAZUVTCM-SSDOTTSWSA-N 287.281 2.465 0 1 CEAF COc1ccc(/C=C2\N=C(N3CCCCC3)NC2=O)cc1 1649725 IFPFUYKQDOQAKY-KAMYIIQDSA-N 285.347 2.008 0 1 CEAF COc1cccc(C(N)=O)c1NC(=O)c1ccccc1 27563660 WQEYFZHCTURDIX-UHFFFAOYSA-N 270.288 2.046 0 1 CEAF CN1[C@H]2CC[C@@H]1CC(NC(=O)N1CCc3ccccc31)C2 2902 CTTKONHMPVLOOT-GOOCMWNKSA-N 285.391 2.384 0 1 CEAF Cc1[nH]c(C(=O)NCCCO)cc2c3ccccc3nc1-2 101778406 NDCLWJNNUBOHNC-UHFFFAOYSA-N 283.331 2.088 0 1 CEAF O[C@@]12[C@@H]3[C@H]4C[C@@H]5[C@@H]3[C@H]([C@@H]3[C@H]5[C@@H]4[C@H]31)N2CC1CCCCC1 254133019 RRBNCHNWWUXYEM-RDZGJIMISA-N 271.404 2.327 0 1 CEAF CC[C@@H](C)[C@H](C)OC(=O)NCCCn1ccnc1 653840617 LNIYBDMNFKOCBA-NEPJUHHUSA-N 253.346 2.434 0 1 CEAF N=c1cc[nH]cc1-c1nc2cc(Br)ncc2[nH]1 587248716 CGRWAPLHUIJHEU-UHFFFAOYSA-N 290.124 2.195 0 1 CEAF CS(=O)(=O)/C=C/c1nc2c(F)c(F)c(F)c(F)c2[nH]1 586927908 XIBKZXPNMGLFTK-NSCUHMNNSA-N 294.229 2.135 0 1 CEAF C[C@H](c1nc2cccc(C(N)=O)c2[nH]1)n1cc(Cl)cn1 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27195834 CTDMIKSYIGJVQZ-UHFFFAOYSA-N 271.320 2.386 0 1 CEAF COc1cc(C=C[C@H]2C[C@H](OC)CC(=O)O2)ccc1O 2356550587 XYDNLFAEGBOJKU-RYUDHWBXSA-N 278.304 2.135 0 1 CEAF CC=C(CO)C1=C(CCO)C(C)(C)C[C@@]1(C)CO 2356720701 GYABYKLKVQPSPD-HNNXBMFYSA-N 254.370 2.033 0 1 CEAF CC(C=CC1CC1)=C[C@@H]1[C@@H](O)[C@@](C)(O)C2=C(O)C=CCN21 2356851256 QFOGFRSUPSLPEO-XYPHTWIQSA-N 289.375 2.034 0 1 CEAF COCc1noc(-c2cc(-c3ccccc3F)[nH]n2)n1 32598324 STELRLCNSVJFPO-UHFFFAOYSA-N 274.255 2.412 0 1 CEAF CN(C)CCNc1cc(-c2ncccc2O)c2cc[nH]c2n1 72144230 XVGAHNUOMZOWLX-UHFFFAOYSA-N 297.362 2.304 0 1 CEAF CCCC(=O)c1cnn(-c2ccc(N)c(C(=O)O)c2)c1C 224855369 OFRJQYWAEHNSMB-UHFFFAOYSA-N 287.319 2.444 0 1 CEAF O=C(Cc1ccccc1)Nc1cccc2c(=O)[nH]cnc12 49037205 HFIBQKCXZNHFOU-UHFFFAOYSA-N 279.299 2.104 0 1 CEAF Cc1ccc(C(=O)OCC[C@H](C)n2cncn2)cc1 42922823 QBPIZSRWFCJLLM-LBPRGKRZSA-N 259.309 2.395 0 1 CEAF CC[C@@H]1C(=O)N2C=CSC2=[N+](Cc2ccccc2)C1=O 40554847 LUOHAUKLDDQULR-GFCCVEGCSA-N 287.364 2.168 0 1 CEAF CCc1cc(-c2cncc(OC[C@H]3NC[C@@H]4C[C@H]34)c2)on1 95573483 BOKKWNSMWLUXRI-NZVBXONLSA-N 285.347 2.286 0 1 CEAF N[C@@H]1CCc2c(cccc2-c2cccnc2)CC1=O 473085110 VLTGJUNSLPJDBL-OAHLLOKOSA-N 252.317 2.134 0 1 CEAF O=C(O)CCCCC[C@H](O)c1ccccc1CO 299819066 BCIBGFOIVNHXJK-ZDUSSCGKSA-N 252.310 2.247 0 1 CEAF O=S(=O)(Cc1nc2cc(Cl)cnc2[nH]1)C1CCCC1 586924539 RSJTXXZVBLFTFC-UHFFFAOYSA-N 299.783 2.469 0 1 CEAF COc1cc2c3c(c1)O[C@](C)([C@H]1CCOC1)[C@@H](C2)C3=O 587453974 QOGAXBMTDCIRDT-KNHMANMVSA-N 274.316 2.238 0 1 CEAF CC(C)(C)SCc1ccc2c(O)nc(O)nc2n1 587563591 UFBYVOVLGGBFEU-UHFFFAOYSA-N 265.338 2.468 0 1 CEAF COc1cc2c3c(c1)O[C@](C)(Cc1cnccn1)[C@@H](C2)C3=O 587435504 IEWWBGGJCWPTIO-SUMWQHHRSA-N 296.326 2.234 0 1 CEAF C[C@H]1COC(=O)[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587536517 VCEHSJWTPPRUJO-BTDLBPIBSA-N 286.327 2.462 0 1 CEAF N=c1[nH]ccc2nc([C@@H](N)Cc3ccccc3Cl)[nH]c12 587059771 WFEKUVRFEMAVOE-JTQLQIEISA-N 287.754 2.266 0 1 CEAF COC1([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)CCOCC1 587414511 VRUPTXQBBSGJAX-AWEZNQCLSA-N 291.347 2.107 0 1 CEAF Cc1cc(F)c2[nH]c(Cc3ccc(=N)[nH]c3)nc2c1 587253665 CKJQBKWQKGRARZ-UHFFFAOYSA-N 256.284 2.409 0 1 CEAF COc1ccc(-c2ccc3c(O)nc(O)nc3n2)c(C)c1 587559720 MAADTGJKULLNAY-UHFFFAOYSA-N 283.287 2.420 0 1 CEAF O=C(O)c1ccc(-n2cc(-c3ccc(CO)cc3)nn2)cc1 81103433 MIYLIFXDFYTBPF-UHFFFAOYSA-N 295.298 2.125 0 1 CEAF COc1cc(O)cc2c1-c1c(O)ccc(O)c1C2=O 14757589 QYZVZXXDXPZMHM-UHFFFAOYSA-N 258.229 2.023 0 1 CEAF biogenic,in-vitro CCOC[C@H]1C(=O)NC(=O)C(CC)=C1Cc1ccccc1 3833868 BUFMBWYKRANNRV-OAHLLOKOSA-N 287.359 2.245 0 1 CEAF CN1[C@@H]2CC[C@@H]1CC(OC(=O)c1cccc3c[nH]nc13)C2 101269412 PEHDQLMUPVHLAW-VXGBXAGGSA-N 285.347 2.345 0 1 CEAF COc1c(-c2ccc(OC)c(=O)cc2)ccc(C=O)c1C=O 26009601 ZTSJEXNLURJMGW-UHFFFAOYSA-N 298.294 2.356 0 1 CEAF CN1CCN=C1NCCSc1c[nH]c2ccccc12 26399954 ZVNAAALOGJRJBU-UHFFFAOYSA-N 274.393 2.151 0 1 CEAF CCOC(=O)c1ccccc1OCCn1ccnc1 29218762 FULAWMFIDGDUIW-UHFFFAOYSA-N 260.293 2.139 0 1 CEAF CC(C)NC(=O)[C@]1(C)CCN1C(=O)c1c(F)cccc1F 61928934 BIWKQPXKDFHNMI-HNNXBMFYSA-N 296.317 2.094 0 3 CEAF c1ccc(C[C@H]2CN[C@H](Cc3ccccc3)N2)cc1 28238074 UCTDUHRRUZUUBA-IRXDYDNUSA-N 252.361 2.359 0 1 CEAF CCc1cc(O)n2nc(NCc3ccc(OC)cc3)nc2n1 21178312 KPDPTJKUUQHXSW-UHFFFAOYSA-N 299.334 2.013 0 1 CEAF Cc1ccc(C(=O)N2CC[C@]2(C)C(=O)NC(C)C)cc1 61897777 NKKVNHYJMUVSDF-MRXNPFEDSA-N 274.364 2.124 0 3 CEAF Cc1cccc(/C=C2/NC(=S)NC(=O)C2(C)C)c1 34073062 XDQBFYDDYXNTHL-DHZHZOJOSA-N 260.362 2.366 0 1 CEAF CCN1C(=O)N[C@@H]2C(=C1C)C(=O)Nc1cccc(F)c12 40979784 PNLUDBVVKYRLKZ-GFCCVEGCSA-N 275.283 2.138 0 1 CEAF O=C(Cc1ccc(-c2ccccc2)cc1)NC1COC1 95665401 HNUGNHNCCVEFOM-UHFFFAOYSA-N 267.328 2.411 0 1 CEAF CC(C)[C@@H]1SC(N[C@@H]2C[C@H]3CC[C@H]2C3)=NC1=O 299811300 HSBAWYZAAMESPW-MMWGEVLESA-N 252.383 2.419 0 1 CEAF Cc1coc(C)c1-c1ccc2c(O)nc(O)nc2n1 587561954 YNEPJMNQBGSWTE-UHFFFAOYSA-N 257.249 2.313 0 1 CEAF COC(=O)C[C@H](C)Cc1nc2ccc(C(=O)O)cc2[nH]1 587784213 FUFRBEPTYWJOLV-MRVPVSSYSA-N 276.292 2.003 0 1 CEAF CN(C)c1ccc(-c2nc3cc4c(cc3[nH]2)OCO4)nc1 587194781 OIWRDPLEWGTRAS-UHFFFAOYSA-N 282.303 2.420 0 1 CEAF CNC(=O)[C@@H]1C[C@@H]1c1nc2ccc(OC(F)(F)F)cc2[nH]1 587235179 MRBOFRBBNDLHLW-JGVFFNPUSA-N 299.252 2.311 0 1 CEAF CCOC(=O)Cc1ccc2nc([C@H](N)[C@@H](C)F)[nH]c2c1 587125668 TZUFKGUZQRYTAL-AMIZOPFISA-N 279.315 2.026 0 1 CEAF CNc1cc(Cl)ccc1-c1nc2c(O)ncnc2[nH]1 587066849 UEMGZAFOUMNHGM-UHFFFAOYSA-N 275.699 2.421 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(C[C@H](C)C(=O)O)O2 587408570 POKGMVJRYLKMLZ-VFZGTOFNSA-N 277.320 2.412 0 1 CEAF COc1ccc2nc(CCC(=O)c3ccc(N)cc3)[nH]c2n1 587251994 SWGSNVCCVVVVSJ-UHFFFAOYSA-N 296.330 2.364 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCOC[C@@H]1F)O2 587387961 XPPGZHZJJXULOQ-JSGCOSHPSA-N 265.284 2.040 0 1 CEAF CCNC1=NS(=O)(=O)c2cc(Cl)c(Cl)cc2N1 13648630 AENMLOKEZIDYLM-UHFFFAOYSA-N 294.163 2.073 0 1 CEAF NC1=NC2(CCCCC2)N(c2ccc(F)cc2F)C(N)=N1 269196 PNAJRCALYWZABB-UHFFFAOYSA-N 293.321 2.075 0 3 CEAF CSC[n+]1cc(C(=O)c2ccccc2)ccc1N 386947 QIGXPHFTZOSKTP-UHFFFAOYSA-O 259.354 2.108 0 1 CEAF CC(=O)[C@]1(C)[C@@H]2CC[C@](C)(O)C[C@@H]2C=C[C@@]1(C)O 2356335344 YAYPYLHOLGSFLY-XPABHHOTSA-N 252.354 2.070 0 1 CEAF O=C1c2cccnc2[C@@]2(c3ccccc3)SCCN12 6582010 ONLCQQIVAAUBPB-OAHLLOKOSA-N 268.341 2.485 0 1 CEAF COC(=O)[C@@H](CC(C)C)Nc1nc2ccccc2c(=O)o1 27526186 PHEHPOWRAHJREJ-GFCCVEGCSA-N 290.319 2.188 0 1 CEAF CN(C)[C@@H]1CCN(c2cc(NCC(C)(C)C)ncn2)C1 73170184 ZLULVVLDDHMAFR-GFCCVEGCSA-N 277.416 2.075 0 1 CEAF O=C1c2cccc(Cl)c2C(=O)N1CCCn1ccnc1 27898853 QBIQPHITCUCRGK-UHFFFAOYSA-N 289.722 2.223 0 1 CEAF O=C(CCC1CCCC1)N[C@@H](CO)[C@H](O)c1ccccc1 28640074 BFJJRBVGBPPUGG-DOTOQJQBSA-N 291.391 2.168 0 1 CEAF COc1c2c(cc3c1OCO3)[C@@]13C=CC=C[C@@H]1N(CC3)C2 2356575641 VCSWAZYWPQVDCB-YOEHRIQHSA-N 283.327 2.376 0 1 CEAF CC[C@H](CNCC(=O)O)Oc1cccc(Cl)c1 34221177 LXFYPNVJCANPKD-SNVBAGLBSA-N 257.717 2.172 0 1 CEAF COc1ccc2cc(N)cc(CCNC(C)=O)c2c1 73273978 BYKMHACDCUFIDU-UHFFFAOYSA-N 258.321 2.109 0 1 CEAF CC1=CC(=O)/C(=C\NNc2cccc(Cl)c2)C(=O)O1 137368019 WDBOUQRCAUYIEY-YRNVUSSQSA-N 278.695 2.170 0 1 CEAF CC1(C)CCC(=O)[C@@H]2[C@@H]1CC=C1CO[C@@H](OC=O)[C@@H]12 86032418 MIBOGOAYMHICPV-PYJNHQTQSA-N 264.321 2.084 0 1 CEAF in-man COc1ccc(C(=O)[C@H]2CN=C3C=CC=CN3C2)cc1 43020169 RALBRSKRWZPGIX-ZDUSSCGKSA-N 268.316 2.292 0 1 CEAF [O-][n+]1onc2ccc(/C=C\c3ccc4c(c3)OCO4)cc21 40380477 VBXNSHNYQLZVRX-UPHRSURJSA-N 282.255 2.360 0 1 CEAF C[C@@H]1CNc2c(sc3ccc4c(c23)CCO4)C(=O)N1 43021393 ZLCBGFVBDKXPBZ-SSDOTTSWSA-N 274.345 2.380 0 1 CEAF C[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(C)C(=S)N21 95590759 FOBBHBZAXXZKOE-PELKAZGASA-N 285.372 2.213 0 1 CEAF Cn1ccc(-c2ccc3[nH]c(=N)sc3c2)cc1=O 473087906 GKHVKQHALKASHA-UHFFFAOYSA-N 257.318 2.075 0 1 CEAF COc1cc(OC)c2[nH]c([C@](C)(O)C(C)C)nc2c1 586885286 ATPQBJQDTBOQTP-CQSZACIVSA-N 264.325 2.444 0 1 CEAF Cc1ccc(/C=C/c2nc3c(O)nc(=N)[nH]c3[nH]2)cc1F 587146613 SJPJTHYMHXRURF-SNAWJCMRSA-N 285.282 2.089 0 1 CEAF CNC(=O)[C@H]1C[C@@H]1c1nc2cc(Cl)c(F)cc2[nH]1 587235092 KXVOWWGTBUCZIR-WDSKDSINSA-N 267.691 2.205 0 1 CEAF COc1ccc(-c2nc3cnnc(O)c3[nH]2)c(OC)c1C 587787531 LCKCYSKZCMMEOB-UHFFFAOYSA-N 286.291 2.051 0 1 CEAF CS(=O)(=O)/C=C\c1nc2c(Cl)c(Cl)cnc2[nH]1 586923745 UDVVDVGWUQZFPW-IHWYPQMZSA-N 292.147 2.280 0 1 CEAF CC[C@H](C)c1ccc2[nH]c(C)c(-n3[nH]nnc3=N)c2c1 587642923 QFPODSLXVSZUEK-QMMMGPOBSA-N 270.340 2.378 0 1 CEAF CCN1C[C@@H](C)[C@@]2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587438259 OAJDJBBBCNBSET-OMXAPOSASA-N 287.359 2.153 0 1 CEAF NCc1cccc(-c2nc3cccc(C(=O)O)c3[nH]2)c1 587246137 DOZRPLREZXXZAE-UHFFFAOYSA-N 267.288 2.387 0 1 CEAF Nc1cccc(C(=O)O)c1-c1nc2ccc(CO)cc2[nH]1 587250992 VVBKVAYMONBTOH-UHFFFAOYSA-N 283.287 2.003 0 1 CEAF CC[C@@H](C)[C@H]1Cc2cc3c(O)nc(O)nc3nc2C1 587561544 JIMBASLXTKXUTE-SFYZADRCSA-N 259.309 2.197 0 1 CEAF Oc1nccc2nc([C@H]3C[C@H](O)c4ccccc43)[nH]c12 586900263 BBXVASMKCOEJDU-JQWIXIFHSA-N 267.288 2.233 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCO[C@H](F)C1)O2 587385980 GWGRLXXGUNNYBQ-JSGCOSHPSA-N 265.284 2.387 0 1 CEAF N=c1cc2nc([C@H]3Cc4cc(F)ccc4O3)[nH]c2c[nH]1 587173783 JELAFWFNXBKDRJ-GFCCVEGCSA-N 270.267 2.186 0 1 CEAF Cc1ccnc2c1CCN[C@H]2c1cncnc1C(F)(F)F 963067958 BFDCMKJSHVFMET-LBPRGKRZSA-N 294.280 2.434 0 1 CEAF Oc1cc(O)nc(SCCc2ccc(F)cc2)n1 1857567201 UZHSVYGXWKIZJW-UHFFFAOYSA-N 266.297 2.362 0 1 CEAF O=C(O)c1cccc(S(=O)(=O)[C@H]2CC=CCC2)c1 1772643827 KLLMAVNAZJEDJD-NSHDSACASA-N 266.318 2.267 0 1 CEAF Oc1cc(N2CCC(Cc3ccccc3)CC2)nc(O)n1 1857578608 GYQGBSUIWKNUJG-UHFFFAOYSA-N 285.347 2.347 0 1 CEAF COC(=O)C1=NN[C@H](Nc2ccc(F)cc2)c2ccccc21 269679 NBCNCOSSFWUACD-HNNXBMFYSA-N 299.305 2.417 0 1 CEAF COc1ccc(NC(=O)c2noc3c2CCC3)cc1 426310 YDIZZWXBNGEZDM-UHFFFAOYSA-N 258.277 2.424 0 3 CEAF COc1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@]2(C)C1=O 4103748 WWVJXVPBFSAHRR-YOEUBCJZSA-N 283.327 2.397 0 1 CEAF CC(=O)N[C@H](C)C12C[C@@H]3C[C@H](CC(C(=O)O)(C3)C1)C2 100070401 JKGFQDXZHDAPDN-PJLKOVPMSA-N 265.353 2.182 0 1 CEAF COCCNC(=O)c1cccc2c(-c3ccnn3C)coc12 61903248 BJGNIUIIPYWELN-UHFFFAOYSA-N 299.330 2.210 0 3 CEAF O=c1c2ccccc2ncn1CCCCn1ccnc1 26381126 ITUAYMMBRIAMKG-UHFFFAOYSA-N 268.320 2.073 0 1 CEAF C[C@H]1C[C@@H]2NC[C@H]3C[C@H]2[C@@H](Cc2nc(O)ccc23)C1 2356700893 KXMCGZUTJGGJIH-AFCCXKIYSA-N 258.365 2.451 0 1 CEAF CCOC(=O)[C@H](CC=C(C)C)CC1=CC(=O)OC1 2356723422 IUKVKDVSDJSIKQ-GFCCVEGCSA-N 252.310 2.395 0 1 CEAF CCOC(=O)[C@@H]1C[C@H](OSC)[C@@H]2OC(C)(C)O[C@H]2C1 2356727634 QIVDTEXMOMKCRS-XWLWVQCSSA-N 290.381 2.143 0 1 CEAF Cc1cnc(C)c(N2CCC([C@H](O)c3ccccn3)CC2)n1 32590155 INAYYQIPQNXIMI-INIZCTEOSA-N 298.390 2.438 0 1 CEAF O=C(O)c1cccc(-c2ccc(O)cc2)c1C(=O)O 45245841 YBOMNBAPMQXIHR-UHFFFAOYSA-N 258.229 2.456 0 1 CEAF C/C=C1/CN2[C@H]3C[C@]45C(=O)[C@H]3[C@H]1C[C@H]2[C@@H]4Nc1ccccc15 238782229 JUPQGUCPYFPDPI-WGBBHIBUSA-N 292.382 2.340 0 1 CEAF OC[C@H]1C[C@@H]2C[C@H](n3cnc4c(Cl)ncnc43)[C@@H]1C2 253632881 IPRDHFWBVSMCDE-JLIMGVALSA-N 278.743 2.059 0 1 CEAF COc1ccc(C(=O)O[C@H]2C[C@H]3CCC[C@H]2N3)cc1 253859701 KLOGCBKESFNFLP-BNOWGMLFSA-N 261.321 2.135 0 1 CEAF N[C@H]1CCc2c(cccc2-c2cccnc2)CC1=O 473085108 VLTGJUNSLPJDBL-HNNXBMFYSA-N 252.317 2.134 0 1 CEAF Cc1cc(CN2C[C@H](C)[C@@]3(CCN(C)C3=O)C2)oc1C 299842557 SDCMDFATSIKZEZ-BLLLJJGKSA-N 276.380 2.197 0 1 CEAF CC1=CC(C)(C)Cc2cc3c(O)nc(O)nc3nc21 587561346 GSHLWRZYRUICGX-UHFFFAOYSA-N 257.293 2.422 0 1 CEAF CC(C)[C@](C)(O)c1nc2cc3c(cc2[nH]1)OCCO3 586890526 QLANEXSQLIHQKR-AWEZNQCLSA-N 262.309 2.198 0 1 CEAF Nc1ccnc2[nH]c([C@](F)(Cl)C(F)(F)F)nc12 587090306 OWGPBHNWKWCITJ-SSDOTTSWSA-N 268.601 2.464 0 1 CEAF N=c1[nH][nH]c2ccc(C(=O)Nc3ccccc3)cc12 1857576541 MJYTUKNGNNQAAF-UHFFFAOYSA-N 252.277 2.228 0 1 CEAF CCCC(=O)OCSc1ccccc1C(N)=O 1857609832 MJCLLVLXSSVYPP-UHFFFAOYSA-N 253.323 2.178 0 1 CEAF CCN1c2ncccc2-c2nccn2-c2ccc(=O)[nH]c21 5883782 SWEZGLPRLJEJOQ-UHFFFAOYSA-N 279.303 2.094 0 1 CEAF CCn1c(C)cs/c1=N\C(=O)c1ccccc1O 13147519 MIJZDGIXNWSXRQ-YPKPFQOOSA-N 262.334 2.325 0 1 CEAF O=C(O)[C@@H]1CSc2ncc3c4ccccc4nc-3n21 13480429 CVIDYHVNYYVOGW-JTQLQIEISA-N 271.301 2.268 0 1 CEAF endogenous,in-man CNCCCNc1c2ccccc2nc2c1c(C)nn2C 169329064 MWLYIABTIDQXCA-UHFFFAOYSA-N 283.379 2.451 0 1 CEAF C[C@H](O)C1(CNc2cc(Cl)nc(N)n2)CCCC1 1645742 LLMXWHVAWXXDQY-QMMMGPOBSA-N 270.764 2.065 0 1 CEAF O=C1NC(=O)[C@]2(CCOc3c(Cl)cc(Cl)cc32)O1 29231864 OHZSODYFELDHMB-LLVKDONJSA-N 288.086 2.238 0 1 CEAF C1[C@H]2[C@@H]3C[C@@H]4[C@@H]2[C@H](NCC25C6C7C8C6C2C8C75)[C@@H]2[C@@H]1[C@@H]3[C@@H]42 101699857 CHZUEGVOEFMIJH-IDVQFESGSA-N 277.411 2.090 0 1 CEAF O=C(O)CNCCSc1cccc(Br)c1 71340395 ZTUUXTVUASMHAM-UHFFFAOYSA-N 290.182 2.215 0 1 CEAF Nc1nc(-c2ccncc2)c2c(n1)-c1ccccc1C2=O 49051832 QRBNCOAMNHUQFV-UHFFFAOYSA-N 274.283 2.332 0 1 CEAF CCN1C(=S)N[C@H]2C(=C1C)C(=O)Nc1cccc(F)c12 45497826 TYZBPEPYWFFJCS-LBPRGKRZSA-N 291.351 2.303 0 1 CEAF Nc1nc(C(=O)N2Cc3ccccc3C2)c2ccccc2n1 146678284 YQRDZESTWPAISV-UHFFFAOYSA-N 290.326 2.368 0 1 CEAF Oc1nc(O)c2ccc(-c3cccc(F)c3F)nc2n1 587368970 YSKYJIVJJWOWIG-UHFFFAOYSA-N 275.214 2.381 0 1 CEAF Cc1cncc2nc(CCNC(=O)Cc3ccccc3)[nH]c12 587229057 ZRDIHEQCIJQIFW-UHFFFAOYSA-N 294.358 2.168 0 1 CEAF CCOc1cc(-c2nc3c(N)ncnc3[nH]2)ccc1C 587778298 KTEGFQVCSLKHCL-UHFFFAOYSA-N 269.308 2.309 0 1 CEAF Nc1cc(-c2nc3ccc(CCO)cc3[nH]2)ccc1F 587139484 LLFSTOWMFWRHPB-UHFFFAOYSA-N 271.295 2.486 0 1 CEAF Nc1cc(-c2nc3ccccc3[nH]2)ccc1CC(=O)O 587249061 FQOMKSCCWBWCTK-UHFFFAOYSA-N 267.288 2.439 0 1 CEAF Cn1nc(-c2nc3ccc(Cl)cc3[nH]2)c(F)c1O 587156543 VBYLWNZLLBZNNZ-UHFFFAOYSA-N 266.663 2.462 0 1 CEAF CCS(=O)(=O)c1ccccc1-c1nc2cccnc2[nH]1 586921528 BLVKGUKGFIVAKO-UHFFFAOYSA-N 287.344 2.419 0 1 CEAF CCCc1c(O)ccc2c1O[C@@](CO)(C1CC1)CC2=O 587490218 QXGGGLDSOAXCTA-INIZCTEOSA-N 276.332 2.451 0 1 CEAF COC(=O)[C@H](N=O)c1[nH]c2c(C(=O)O)cccc2c1C 587638131 KWNJBNJMMUBOCL-LLVKDONJSA-N 276.248 2.155 0 1 CEAF CCCc1nn(C)c2c1NC1(CCCCC1)NC2=O 1772651878 RWZAETPQICCLEC-UHFFFAOYSA-N 262.357 2.188 0 1 CEAF Cc1[nH]nc2c1[C@@H](c1ccc(F)cc1)c1c(n[nH]c1N)O2 1772582418 KTYWLUAYACZQRY-SNVBAGLBSA-N 285.282 2.448 0 1 CEAF COC(=O)c1c[nH]c2ncc(-c3ccccn3)cc12 1772656389 YBEIKULAOABALU-UHFFFAOYSA-N 253.261 2.412 0 1 CEAF NC(=O)Cc1cn(Cc2ccccc2)c2ccc(O)cc12 13445719 ZLVBWIQLVRRVET-UHFFFAOYSA-N 280.327 2.423 0 1 CEAF O[C@@]1(c2cccc(F)c2)c2ccccc2C2=NCCCN21 13760568 RPQJLSMUWJSEBE-KRWDZBQOSA-N 282.318 2.485 0 1 CEAF Cc1cccc(CNc2nc3nc(C)c(C)c(O)n3n2)c1 6302340 SENRQSSAYWJHJQ-UHFFFAOYSA-N 283.335 2.367 0 1 CEAF COn1ccc2c(c1=O)[C@@H]1[C@H](C)C[C@H](C)C[C@H]1[C@@H](C)O2 2356325240 NIMOIRGMTUCKDU-ILOGHGLZSA-N 277.364 2.453 0 1 CEAF c1cncc(-c2cnc3ncc(-c4cn[nH]c4)cn23)c1 53293756 LJFPXPWOHWKZRT-UHFFFAOYSA-N 262.276 2.181 0 1 CEAF Cc1c(O)cc(CCCC[C@@H](C)[C@H](C)O)oc1=O 103291456 LJJULVAJFMKOPA-KOLCDFICSA-N 254.326 2.384 0 1 CEAF COC(=O)C1=C(O)/C(=C/c2cccc(OC)c2O)N=C1C 101650598 BDBHTSSTGYLQPB-YFHOEESVSA-N 289.287 2.201 0 1 CEAF Cc1ccc(OC[C@@H](O)[C@H](C)NC(C)C)cc1C 28226951 DYBVOBOVLLZZSV-DZGCQCFKSA-N 251.370 2.430 0 1 CEAF CC(C)(C)NC[C@H](O)COc1cccc2[nH]ccc12 26015673 RPZJJOMRCZUFEC-NSHDSACASA-N 262.353 2.296 0 1 CEAF Cc1ccccc1CC(=O)Nc1sccc1C(N)=O 20442135 FQDXXHCGXFEVSQ-UHFFFAOYSA-N 274.345 2.337 0 1 CEAF COc1ccc2c(c1)CN(C)S(=O)(=O)c1ccccc1-2 61944719 JRWORYANMAAOFM-UHFFFAOYSA-N 289.356 2.496 0 3 CEAF CCOC(=O)/C=C\n1nnc(-c2ccccc2Cl)n1 45498148 ZHJJBGJNOKRGOO-FPLPWBNLSA-N 278.699 2.027 0 1 CEAF CCn1cncc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587429397 CARROBPULILMFO-BDJLRTHQSA-N 284.315 2.400 0 1 CEAF O=C(O)c1cc2nc(C[S@@](=O)CC3CC3)[nH]c2cc1F 586958850 JLRVRDVCPPLBSH-FQEVSTJZSA-N 296.323 2.059 0 1 CEAF COc1ccc(NC(C)(C)c2nc3c(O)ncnc3[nH]2)cc1 587201482 NORXZUWSEAPEDH-UHFFFAOYSA-N 299.334 2.414 0 1 CEAF CC1(C)OC(=O)C[C@H]1c1nc2cccc(C(=O)O)c2[nH]1 586910487 PKXCYYGCBVGACZ-QMMMGPOBSA-N 274.276 2.070 0 1 CEAF CC1(C)OC[C@@H](COC(=O)/C=C/c2ccc(O)cc2)O1 13409528 FUKGNSLDUOSYKO-OQHXTRMZSA-N 278.304 2.100 0 1 CEAF NCCNC(=O)CCCCCCC(=O)Nc1ccccc1 13587780 NSOQWMILNVAQEX-UHFFFAOYSA-N 291.395 2.041 0 1 CEAF COC[C@@]12Cc3ccc(O)cc3[C@@](C)(CC[C@@H]1N)C2 13755914 OIWCGKHLZPNFSY-JYJNAYRXSA-N 261.365 2.350 0 1 CEAF O[C@@H](c1nnc(-c2cccnc2)[nH]1)[C@H]1CC=CCC1 103176452 XXUXYHHEMLUUDB-CMPLNLGQSA-N 256.309 2.256 0 1 CEAF O=C1NC(=S)N/C1=C/c1ccc(-c2cccnc2)s1 103227924 PSQKRXABUNNCAU-UXBLZVDNSA-N 287.369 2.155 0 1 CEAF CN(C)C(=S)CCn1nc(-c2ccccc2)ccc1=O 28020859 XCIZJWPBNPTZPA-UHFFFAOYSA-N 287.388 2.189 0 1 CEAF CC1(C)OC(=O)C[C@H]1c1nc2ccnc(Cl)c2[nH]1 586906121 JNHWWGUXILCMFP-LURJTMIESA-N 265.700 2.420 0 1 CEAF CC(C)(C)C(=O)Nc1ccc(-c2nc3cncnc3[nH]2)cn1 587245230 QNUAJIZPSGUXTJ-UHFFFAOYSA-N 296.334 2.400 0 1 CEAF Oc1nc(O)c2ccc(-c3ccc4c(c3)CCO4)nc2n1 587562619 HQRXWESOTGTZGV-UHFFFAOYSA-N 281.271 2.038 0 1 CEAF O=C1COc2cc3nc(-c4ccc(CO)cc4)[nH]c3cc2N1 586895751 XAXNANKJOUEGIC-UHFFFAOYSA-N 295.298 2.053 0 1 CEAF Cc1nn(C)c(C)c1N[S@](=O)c1cccc(C#N)c1 199935522 CZFWQPSFZHYMBV-LJQANCHMSA-N 274.349 2.043 0 1 CEAF C[C@H](NCc1ccc(Cl)c(Cl)c1)[C@H](CO)CCO 1857756481 PLMUHVWAJBZFKU-ONGXEEELSA-N 292.206 2.462 0 1 CEAF CCCCCCSc1nc(=O)cc(C(=O)O)[nH]1 204260456 RAHAVRRFNALWSL-UHFFFAOYSA-N 256.327 2.141 0 1 CEAF COC(=O)c1cccc(-c2ccc(CN(C)CCN)o2)c1 1772601641 OAIKHQLHLVJUHK-UHFFFAOYSA-N 288.347 2.124 0 1 CEAF O=C(O)c1ccc([C@H](Cc2ccccc2)C(=O)O)cn1 13450911 ODAGOQCTPRRXEW-LBPRGKRZSA-N 271.272 2.191 0 1 CEAF CCCCOc1ccc(C[C@@H]2CNC(=N)NC2=N)cc1 13757663 IARRDWDIBSAXSX-GFCCVEGCSA-N 274.368 2.129 0 1 CEAF COc1ccc2cc(-c3ccc(OC)nn3)c(=O)oc2c1 1857762216 LNKAYDAPZRRIBF-UHFFFAOYSA-N 284.271 2.267 0 1 CEAF CN1CCN(c2nc3ccsc3n3cccc23)CC1 17125 OYQJNUJWLVFCPE-UHFFFAOYSA-N 272.377 2.301 0 1 CEAF c1nc(N2CCCCCC2)c2nc3n(c2n1)CCC3 6738703 SEUVBSQORXRGPR-UHFFFAOYSA-N 257.341 2.153 0 1 CEAF O=[N+]([O-])/C=C(/Nc1cccnc1)NC1CCCCC1 100028788 WYCYUOPDALTKNT-JLHYYAGUSA-N 262.313 2.491 0 1 CEAF Cc1ccc([C@H](C)S(=O)(=O)c2cccc[n+]2[O-])cc1C 27526736 FNELDCMPZPQUJZ-ZDUSSCGKSA-N 291.372 2.472 0 1 CEAF Nc1cc(-c2cc([C@H]3C[C@H]4CC[C@H]3N4)cnc2F)ccn1 103249593 ZALPTLPCTBOPDH-YRGRVCCFSA-N 284.338 2.473 0 1 CEAF C[C@H]1CCc2sc3c(c2C1)CN1C(=NC(=O)[C@H]1C)N3 27209860 JGXXZYLPJOBAIL-JGVFFNPUSA-N 275.377 2.385 0 1 CEAF COc1ccc2[nH]c3c(c2c1)[C@@H](C)CN[C@@H]3C(=O)O 28948137 IGCZCYUOHYYYTG-CPFSXVBKSA-N 260.293 2.009 0 1 CEAF Nc1ccc(-c2cn(-c3ccc4c(c3)OCO4)nn2)cc1 28567838 HEQIPLHHLKTHOF-UHFFFAOYSA-N 280.287 2.245 0 1 CEAF CCNC(=O)[C@H]1CCCN(C(=O)c2cccs2)CC1 61927937 QRRRGQMDRNIVLS-NSHDSACASA-N 280.393 2.127 0 3 CEAF CC(C)n1nc(-c2ccn3ccnc3c2)c2c(N)ncnc21 64532230 PBWTXSSLHGGJBR-UHFFFAOYSA-N 293.334 2.304 0 1 CEAF Cc1ccccc1-c1ccc(N2CCOCC2)nn1 45367457 UTJHKVSSIAKLDM-UHFFFAOYSA-N 255.321 2.289 0 1 CEAF Cc1ncsc1CCn1cc(-c2cccnc2)nn1 95557561 GUEXGUKJJGTYGT-UHFFFAOYSA-N 271.349 2.348 0 1 CEAF Oc1ccc2c(c1)O[C@H](c1ccc3c(c1)OCO3)[C@H](O)C2 140226412 ATNQMWUKQABBNL-MLGOLLRUSA-N 286.283 2.158 0 1 CEAF CCOC(=O)c1cn(-c2c(C)[nH]c3cc(F)ccc23)nn1 587636381 ZDUPARRFSLPPTL-UHFFFAOYSA-N 288.282 2.373 0 1 CEAF CN(C)C(=O)c1ccc2nc([C@@H](N)C(C)(C)C)[nH]c2c1 587257665 JCVXKZNFZDSPKL-GFCCVEGCSA-N 274.368 2.311 0 1 CEAF OC1(c2nc3c(Cl)cnc(Cl)c3[nH]2)CCOCC1 586914212 WUHUCDIYLSSBEK-UHFFFAOYSA-N 288.134 2.263 0 1 CEAF CC1(C)OC(=O)C[C@H]1c1nc2cncc(Cl)c2[nH]1 586906778 QUAPNLMEIWVYFY-LURJTMIESA-N 265.700 2.420 0 1 CEAF CCOc1ccc(O)n1-c1cnc(C)c(Br)n1 587940036 HKDMVOGIYUCZPC-UHFFFAOYSA-N 298.140 2.443 0 1 CEAF CC(=O)NC1(c2nc3cnccc3[nH]2)CCC(C)CC1 587234797 WRLUDKGNLFJSAT-UHFFFAOYSA-N 272.352 2.499 0 1 CEAF CN[C@@H]1CCN2CCc3c([nH]c4ccccc34)[C@@H]2C1 169321538 BSLOAXMBORIDEA-ABAIWWIYSA-N 255.365 2.449 0 1 CEAF O=C(O)c1ccc2c(c1)C(=O)c1cc(O)ccc1CC2 169347788 LRJIVMXNIFIXMX-UHFFFAOYSA-N 268.268 2.420 0 1 CEAF CNC(=S)N1CCC(n2cnc3ccccc32)CC1 13544356 LQKFGZSFKDMTCD-UHFFFAOYSA-N 274.393 2.178 0 3 CEAF Cc1c(F)ccc2[nH]c(C(=O)N3CCN(C)CC3)cc12 13678196 GOYDDUNORRGDIP-UHFFFAOYSA-N 275.327 2.003 0 1 CEAF CC(C)(Oc1cccc(OC(C)(C)C(=O)O)c1)C(=O)O 25977440 LORBAVYHMOPDGL-UHFFFAOYSA-N 282.292 2.171 0 1 CEAF Fc1cccc(CN[C@@]23O[C@@H]4[C@H]5[C@H]6C[C@H]([C@@H]7[C@H]6[C@@H]4[C@@H]72)[C@H]53)c1 101309757 BKYSPAJPVPEZOE-UNGKDEROSA-N 283.346 2.398 0 1 CEAF CC1=C[C@H]2Cc3nc(O)ccc3[C@@]3(C1)NCC(C)=C23 100792256 MDYWLSCGOQSWTQ-MEDUHNTESA-N 254.333 2.425 0 1 CEAF C[C@@H](c1ccc(C(F)(F)F)nc1)[S@](C)(=O)=N[N+](=O)[O-] 103191157 TZUAPQRKXXEVQO-PVDFSEMESA-N 297.258 2.451 0 1 CEAF CCC[C@@H](C)[C@@]1(c2ccc(N)cc2)CCC(=O)NC1=O 28768817 JVNMDCLTBQVGIG-BDJLRTHQSA-N 274.364 2.379 0 1 CEAF CCOC(=O)[C@]1(C)CCN1C(=O)/C=C/c1ccccc1 61897594 GQJZKOYKYJQCMC-SCOAYWHSSA-N 273.332 2.254 0 3 CEAF CC(C(=O)O)=C1C=C2C(C)(C)[C@@H]3C[C@@H]3[C@]2(C)OC1=O 2356635164 UGRZHFFMGZAMRB-FTGAXOIBSA-N 262.305 2.305 0 1 CEAF OCCN(CCO)CCC(c1ccccc1)c1ccccc1 26014291 QYWXJOJXOMAKLX-UHFFFAOYSA-N 299.414 2.495 0 1 CEAF COC1=C2C[C@@H](C(C)(C)O)O[C@H]2N(C)c2c(O)cccc21 2356869501 XMZVHOUPMBHAEW-SWLSCSKDSA-N 291.347 2.085 0 1 CEAF CC/C=C/CCNC(=O)OCCCc1c[nH]cn1 71319008 MGYBKSBRYYKADS-ONEGZZNKSA-N 251.330 2.425 0 1 CEAF C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](O)[C@H](C)C3=C[C@H]12 238754344 YYFKBQHEOQEXAG-DHKKRMPUSA-N 250.338 2.291 0 1 CEAF CN(Cc1ccco1)C(=O)c1nnc(-c2ccccc2N)o1 621428614 ITXHGPFRFSSFSJ-UHFFFAOYSA-N 298.302 2.184 0 1 CEAF CC1(C)[C@@H]2CC3=N[C@@H](CCC(=O)O)C(=O)O[C@@]3(C)[C@H]1C2 653831307 IZFSYRBRNRJXAX-WSHGPQCASA-N 279.336 2.042 0 1 CEAF CN(C)c1ncccc1-c1nc2cc(C(=O)O)ccc2[nH]1 587195852 LEEGWVVZZAWDNM-UHFFFAOYSA-N 282.303 2.389 0 1 CEAF Cc1cc(-n2ncc3ccc(Cl)cc3c2=O)nc(C)n1 587652928 OUMPUPWLTKUZHI-UHFFFAOYSA-N 286.722 2.446 0 1 CEAF O=[S@](Cc1nc2ccc(F)cc2[nH]1)CC1CC1 586957908 ASKSEVIHGAKHDI-KRWDZBQOSA-N 252.314 2.361 0 1 CEAF Oc1ncnc2[nH]c([C@H]3Cc4ccccc4S3)nc12 587042728 LKFNIAFLYMHDHG-SECBINFHSA-N 270.317 2.448 0 1 CEAF COc1cc2c3c(c1)OC1(CCC(O)CC1)[C@@H](C2)C3=O 587451874 RXXBPKZLZNZTKS-YWFMTQBDSA-N 274.316 2.116 0 1 CEAF COc1ccc([C@H](O)[C@H](C)c2nc3c(N)ccnc3[nH]2)cc1 587938137 TVDFMVCRUMBHCI-LKFCYVNXSA-N 298.346 2.386 0 1 CEAF CC1(C)OC(=O)N[C@H]1[C@H]1CC[C@H](CC(=O)O)CC1 958575128 SZFPZEQIZSYZIY-QXEWZRGKSA-N 255.314 2.155 0 1 CEAF Cc1ccnc2c1CCN[C@]2(CN)c1ccc(Cl)cc1 963075222 RMWVLJUUZAHORZ-MRXNPFEDSA-N 287.794 2.391 0 1 CEAF Cc1coc([C@]2(C)NC[C@@H]3CC(=O)N(C)c4cccc2c43)n1 963028973 MRJDJSRRJQUBBO-APPDUMDISA-N 297.358 2.300 0 1 CEAF CC(=O)N1CCc2[nH]nc(Nc3cccc(F)c3)c2C1 1772657068 XMANXVDMULPMRR-UHFFFAOYSA-N 274.299 2.197 0 1 CEAF COC(=O)/C(=C/c1ccccc1)C[P@](C)(=O)O 1772622564 JJXZUSSRLQOEDG-DHZHZOJOSA-N 254.222 2.143 0 1 CEAF COc1cccc(CNC(=O)Cn2cc3c(n2)CCCC3)c1 5147177 LUSHEDJCRQQMDS-UHFFFAOYSA-N 299.374 2.087 0 3 CEAF C[C@@H](O)CC[C@@H]1Cc2cc(O)cc(O)c2C(C)(C)O1 13460674 GJKRXKRIZWXPJJ-BXKDBHETSA-N 266.337 2.435 0 1 CEAF biogenic,in-vitro C[C@H]1C[C@H](C)C(=O)[C@H]([C@@H](C)CC2CC(=O)NC(=O)C2)C1 13815787 BXKHOASSJYBJBT-ZPFDUUQYSA-N 279.380 2.317 0 1 CEAF CC1=C[C@@H]2[C@H](C=C1)S(=O)(=O)N1C[C@@]21c1ccccc1 17218754 UPHYXNAFEYWKJC-IUOOZAAYSA-N 273.357 2.042 0 1 CEAF COC(=O)[C@@H]1[C@@H](c2ccccc2)C[C@@H]2CC[C@@H]1N2C 169149445 OMBOXYLBBHNWHL-LJISPDSOSA-N 259.349 2.426 0 1 CEAF O=C(NCCc1ccncc1)c1noc(-c2ccccc2)n1 1857583581 KGMGVRPGUCJBPY-UHFFFAOYSA-N 294.314 2.104 0 1 CEAF CC1(C)[C@@H]2CC[C@]3(C)[C@H]4CC[C@@]3(C(=O)O4)[C@@H](O)[C@H]21 2356425370 KPVQRRRDECELMX-WVRBLIRLSA-N 250.338 2.125 0 1 CEAF Cc1ccc(NCN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1 4104271 VWJPNUBIMLXYKY-NEBZKDRISA-N 282.343 2.172 0 1 CEAF CCOC(=O)[C@]1(C)CCN1C(=O)c1cc(C)oc1C 61930531 ZSQAUZIEXPLHIZ-AWEZNQCLSA-N 265.309 2.064 0 3 CEAF COC(=O)C1=CCC2=C(C)C(=O)O[C@]2(O)CC(C)=CCC1 2356614154 JJBYNXWWHZATHW-MRXNPFEDSA-N 292.331 2.168 0 1 CEAF CN[C@@H]1Cc2c[nH]c3cccc(c23)[C@@H]1C=C(C)C(=O)O 2356675381 TZLYAPAOEFQZDW-GXTWGEPZSA-N 270.332 2.427 0 1 CEAF CC(=CCC[C@](C)(O)[C@]1(O)CC=C(C)CC1)CO 2356751449 HGHMVOUOMOGJCF-GJZGRUSLSA-N 254.370 2.318 0 1 CEAF CC(C)[C@@H]1Oc2c(ccc3c2C(=O)O[C@H](C)C3)[C@H]1O 2356804147 XRFQIGJMQMCLBR-WQHBLYJGSA-N 262.305 2.238 0 1 CEAF COc1ccc(CN2CC[C@H]3CNCC[C@@H]3CC2=O)cc1 2356817428 DKVWGVUPECSYSX-CABCVRRESA-N 288.391 2.043 0 1 CEAF COCCCNc1nc(N2CCC[C@H]2C)ncc1C 82201836 QANXVNQEHYMDTJ-GFCCVEGCSA-N 264.373 2.222 0 1 CEAF COc1cccc(CNc2ccc([C@H]3CNCCO3)cc2)n1 149953764 HAXZLYPMPDNFIJ-MRXNPFEDSA-N 299.374 2.363 0 1 CEAF CCOC[C@@]12COC[C@@H]1CN(Cc1cccc(OC)c1)C2 299843529 SZDQLRNAGWIFQP-RDJZCZTQSA-N 291.391 2.180 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1[nH]cnc1C)O2 587397467 WDKLZMYDQMYRKP-GFCCVEGCSA-N 257.293 2.315 0 1 CEAF CC[C@H]1OCCC[C@@H]1c1nc2ccc(C(=O)OC)nc2[nH]1 586914561 WMHPUACZTMJYSV-JOYOIKCWSA-N 289.335 2.417 0 1 CEAF COC(=O)C1(C)CC2(CC(=O)c3cc(C)cc(N)c3O2)C1 587400883 TZAPERKTTGOQBR-UHFFFAOYSA-N 289.331 2.254 0 1 CEAF COc1cc(C2(c3nc4c(O)ncnc4[nH]3)CC2)ccc1C 587927099 NOJNASQDKRTRGJ-UHFFFAOYSA-N 296.330 2.455 0 1 CEAF Oc1cccc(NC2=CC=N[C@@H]3N[C@@H]4C=CC=C[C@@H]4[C@H]23)c1 914431467 YLLRPQWLASQXSI-XOSAIJSUSA-N 279.343 2.429 0 1 CEAF CC(=O)c1sc2c(c1C)C(=O)N/C(=C\Cl)N2 958054870 SSXACCMOXQZJLQ-ZZXKWVIFSA-N 256.714 2.452 0 1 CEAF Cc1cccc(O)c1C(=O)C[C@@H]1CCCN1CCCO 1857587301 LGOWQPSLSYUFEO-ZDUSSCGKSA-N 277.364 2.120 0 1 CEAF CSc1nc(O)c2ncnc-2n1Cc1ccccc1 13453994 JPQPYUJDIUWQJP-UHFFFAOYSA-N 272.333 2.254 0 1 CEAF CNC[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1 1772633692 QZHDMPCOVFIIQI-XYPYZODXSA-N 284.367 2.099 0 1 CEAF CCCOc1cc2c(cc1OC)C[C@@H]1COC(=O)N1C2 1772587881 AVBYCZUQRTXRTE-GFCCVEGCSA-N 277.320 2.361 0 1 CEAF COC1=CC=C2[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3C)[C@@H]1O5 14765856 ZKLXUUYLEHCAMF-JBBXEZCESA-N 297.354 2.122 0 1 CEAF in-man CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@@H]1CNC(=O)O 1857582833 WPUQFLWORYOJDZ-CZUORRHYSA-N 290.363 2.080 0 1 CEAF CC[C@@H](CO)Nc1nc(-c2ccncc2)nc2cnccc12 1857561406 PIYAEDUBKKRBBX-LBPRGKRZSA-N 295.346 2.270 0 1 CEAF O=c1cc(-c2cccs2)oc(N2CCOCC2)c1 101122192 MEBJAUWWCSKYMY-UHFFFAOYSA-N 263.318 2.205 0 1 CEAF in-vivo CCCCc1c(O)c2cccnc2n(CCN(C)C)c1=O 100818177 PMMKQHZZTAQIHD-UHFFFAOYSA-N 289.379 2.006 0 1 CEAF CCCCCNC1=NS(=O)N=C1Nc1ccccc1 26275081 KPWPXRVWBSJVBY-UHFFFAOYSA-N 278.381 2.268 0 1 CEAF O=C1Oc2c(O)cccc2[C@H]2Oc3ccccc3C(=O)[C@@H]12 2356413378 AJBZYIAXPKDUAI-IUODEOHRSA-N 282.251 2.244 0 1 CEAF C[C@@H]1C[C@H]2[C@H](O)c3nc(O)ccc3[C@@]3(C1)NCCC[C@@H]23 2356413838 BFDHEKFEPMAOLG-FJNZGUHISA-N 274.364 2.075 0 1 CEAF [O-][n+]1onc2cc(/C=C\c3ccc4c(c3)OCO4)ccc21 28648392 OKODLVWKUSODFT-UPHRSURJSA-N 282.255 2.360 0 1 CEAF CCCCCC=CCCC(=O)N[C@H]1CCOC1=O 2356706206 XFRPVRMSBQARMO-LBPRGKRZSA-N 253.342 2.335 0 1 CEAF Cc1[nH]c2ccccc2c1SCCNC1=NCCN1C 26400983 XBLWKMMCQPDSMF-UHFFFAOYSA-N 288.420 2.459 0 1 CEAF CC(C)[C@H]1Oc2c(ccc3c2C(=O)O[C@H](C)C3)[C@H]1O 2356804144 XRFQIGJMQMCLBR-BZHVJNSISA-N 262.305 2.238 0 1 CEAF CCCN(CCC)CCc1ccc(O)c2[nH]c(=O)[nH]c12 34077136 RPYMYJUWFRYLJJ-UHFFFAOYSA-N 277.368 2.226 0 1 CEAF O=C(NC(=O)c1c(O)cccc1O)Nc1ccc(F)cc1 43059186 OGYGPGJQGUXJFJ-UHFFFAOYSA-N 290.250 2.199 0 1 CEAF Cc1cc(-c2ccccc2)nn(CC[C@H](C)C(=O)O)c1=N 377862885 MNHHVXOGRNCJDS-NSHDSACASA-N 285.347 2.449 0 1 CEAF CN[C@H]1C[C@H](c2c[nH]c3ccc(C[C@H]4COC(=O)N4)cc32)C1 299846934 VHUSWFDFXAXWRN-AVGNSLFASA-N 299.374 2.284 0 1 CEAF O=C(O)/C=C/C=C\c1nc2cc3[nH]ncc3cc2[nH]1 587966152 AEBKELOBLATGCW-HSFFGMMNSA-N 254.249 2.093 0 1 CEAF COc1ccc2c(c1)CC[C@](N)(c1nc3cnccc3[nH]1)C2 587245951 BKFJSKYIQGNWJI-QGZVFWFLSA-N 294.358 2.309 0 1 CEAF C[C@@H](Cc1nc2cc(F)c(F)c(F)c2[nH]1)N(C)C 587192489 UROJXXLXHRYVEF-LURJTMIESA-N 257.259 2.473 0 1 CEAF CC[C@H]1OCCC[C@@H]1c1nc2ccc(C(N)=O)cc2[nH]1 586913300 QBZAZVOBJIAVHD-GXFFZTMASA-N 273.336 2.334 0 1 CEAF N[C@@H](c1ccsc1)c1nc2ccc(CCO)cc2[nH]1 587025456 MIZKNGZTPSPMPQ-ZDUSSCGKSA-N 273.361 2.207 0 1 CEAF Oc1nc(O)c2ccc(Cc3ccc(F)cc3)nc2n1 587370174 VCBUHBZGADBMPM-UHFFFAOYSA-N 271.251 2.166 0 1 CEAF C/C(Br)=C1/NC(=O)c2ccccc2N1 957560653 SXHUOHWQANCMCM-TWGQIWQCSA-N 253.099 2.426 0 1 CEAF Cc1nn(C(C)C)c(C)c1[C@H]1c2c(cnn2C)CCN1C 963956333 WKWZTRRQQUPMHK-INIZCTEOSA-N 287.411 2.392 0 1 CEAF O=C(NCCCCc1ccccc1)n1nnc2ncccc21 1772650894 OBGZSFAJXABWPH-UHFFFAOYSA-N 295.346 2.407 0 1 CEAF COC1c2cccc(O)c2C(=O)c2c(O)cccc21 13606532 NIWZFLUOUFYTRK-UHFFFAOYSA-N 256.257 2.378 0 1 CEAF CCN1C(=O)CSc2ccc(C(=O)NC(C)C)cc21 260888 DGOGMOAIFSKTIO-UHFFFAOYSA-N 278.377 2.283 0 1 CEAF CCCCN1C[C@@H]2CC[C@H](O)[C@@H]1CN2Cc1ccccc1 101125653 YPLKWRMDGQZCBK-BZSNNMDCSA-N 288.435 2.496 0 1 CEAF CC(C)[C@H]1SC(N[C@@H]2C[C@@H]3CC[C@@H]2C3)=NC1=O 101347665 HSBAWYZAAMESPW-GWOFURMSSA-N 252.383 2.419 0 1 CEAF O=[N+]([O-])/C=C1\NCCCCCN1Cc1ccccc1 103208586 ZCEVLYNYYHFEDW-WYMLVPIESA-N 261.325 2.338 0 1 CEAF Cc1cc(=O)nc2n([C@@H]3CCOC(C)(C)C3)[nH]c(C)c1-2 104296876 YSUFGRBQDIDLOL-LLVKDONJSA-N 275.352 2.423 0 3 CEAF Cc1cccc(-c2nnnn2Cc2cccnc2)c1C 103248913 JKTSXKRXFZHPFL-UHFFFAOYSA-N 265.320 2.400 0 1 CEAF CC1=C[C@@]2(O)O[C@]3(CC2=C(C)CO)[C@H]1CC[C@H]3C 2356630149 DEZWKBHSCPUCDO-PAPYEOQZSA-N 250.338 2.149 0 1 CEAF CC(C)=CC[C@@H](O)C(C)=CCCC1=CC(=O)O[C@H]1O 2356750966 DVMHOADEMGTVLF-UKRRQHHQSA-N 266.337 2.232 0 1 CEAF O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)ccc12 221244947 JHOUXIKRWSICJN-UHFFFAOYSA-N 286.239 2.282 0 1 CEAF CC(C)(C)C1=C(C(=O)O)N2C(=O)/C(=C/c3ccoc3)[C@@H]2O1 299828938 JOJRFGPJDJBACK-XURPKSDJSA-N 289.287 2.204 0 1 CEAF NC(=O)c1ccc2nc(-c3csc4c3CCOC4)[nH]c2c1 587032215 QRCKSPSXDQHFKZ-UHFFFAOYSA-N 299.355 2.463 0 1 CEAF NC(=O)c1ccc2nc(C34CCC(CO)(CC3)CC4)[nH]c2c1 586895649 RNBUKWPLJIHWPO-UHFFFAOYSA-N 299.374 2.246 0 1 CEAF Cc1cc(-c2ccc3c(O)nc(O)nc3n2)ccc1O 587560189 CZWQSYQXCNWTIP-UHFFFAOYSA-N 269.260 2.117 0 1 CEAF C[C@@H]1C(=O)CC[C@H]1Cc1nc2ccc(C(=O)N(C)C)cc2[nH]1 587960913 CNFPVTOWZBBTFW-QWRGUYRKSA-N 299.374 2.422 0 1 CEAF N=c1cc2nc(CCC(=O)Nc3cccc(F)c3)[nH]c2c[nH]1 587161798 DNJQLYFCZWPUBL-UHFFFAOYSA-N 299.309 2.081 0 1 CEAF CCOC(=O)c1cn(-c2c(C)[nH]c3cccc(F)c23)nn1 587635735 MEQABTGPNQABAY-UHFFFAOYSA-N 288.282 2.373 0 1 CEAF CC[C@]1(C)C[C@H]1c1nc2c(O)nc(S)nc2[nH]1 586886053 BFRVTYVGLDWOSR-ULHQUTTKSA-N 250.327 2.251 0 1 CEAF CCC[C@@]1(CCC(=O)O)NCCc2ccc(O)cc21 963329636 QAZPXMUZTYCCLF-HNNXBMFYSA-N 263.337 2.398 0 1 CEAF CC(C)(C)N(O)C=C1C(c2ccccc2)=NO[N+]1=O 1857585053 NZCMNMKVCXOUTF-UHFFFAOYSA-N 262.289 2.446 0 1 CEAF Cc1ccc(/C=C(\CCCP(=O)(O)O)C(=O)O)cc1 1857764396 MXPKAPXOKUWPKZ-FMIVXFBMSA-N 284.248 2.421 0 1 CEAF N=C(N)NCCCCC(=O)c1nc2ccccc2s1 13526101 IZIRMPXKLKZWTG-UHFFFAOYSA-N 276.365 2.132 0 1 CEAF CN1CCN(c2cc(-c3ccco3)nc(Cl)n2)CC1 13808383 XKNBBSVMSATHSY-UHFFFAOYSA-N 278.743 2.142 0 1 CEAF CN[C@H](c1cccc(O)c1)C(C)(C)C(=O)NCC1CC1 13917989 GSESOVPOIJJEIO-CQSZACIVSA-N 276.380 2.205 0 1 CEAF Cc1cnc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)nc1 169701181 LCIKOSJFHBSTIF-AWEZNQCLSA-N 297.362 2.175 0 1 CEAF CNc1ncc2ncnc(Nc3ccccc3)c2n1 3815196 HSTFDYRLOHVGKW-UHFFFAOYSA-N 252.281 2.205 0 1 CEAF CC(C)Cc1ccc([C@@H](C)C(=O)NCCOCCO)cc1 13642053 VOIIYDOOICJRII-CQSZACIVSA-N 293.407 2.114 0 1 CEAF O=Cc1ccc([C@H](C[N@@]2C[C@H]2O)C2CCCC2)cc1 2356370640 SHVDGRBXXNQBTE-ZACQAIPSSA-N 259.349 2.407 0 1 CEAF COc1ccccc1[C@@H]1C2=C(O)CCCC2=Nc2nnnn21 103551566 YIDTWHDCGLLZIQ-CQSZACIVSA-N 297.318 2.353 0 1 CEAF COC(=O)[C@H]1[C@@H]2CC[C@H]3C[C@H]1/C(=C/c1cccnc1)CN32 100041731 VLOHMAQWBNIHQH-JTYXDFFNSA-N 284.359 2.121 0 1 CEAF COc1cc(-c2nc3cc[nH]cc-3n2)ccc1[S@](C)=O 100970292 MOXAVLDLRZCWKD-HXUWFJFHSA-N 287.344 2.323 0 1 CEAF CC(=O)S[C@H](C)C(=O)N(CC(=O)O)c1ccc(C)cc1 27879033 PHZOHKSHNMTVJK-SNVBAGLBSA-N 295.360 2.081 0 1 CEAF Cc1nc2c(N(C)C)ncnc2n1Cc1ccccc1 26160903 XNDUHDVJLBLOAE-UHFFFAOYSA-N 267.336 2.249 0 1 CEAF O=NC1=C2NN(c3ccccc3)NC2=C(N=O)CC1 104036150 KEFBQEVFICISSL-UHFFFAOYSA-N 257.253 2.266 0 3 CEAF O=C(O)Cc1cccc2c1S(=O)c1ccccc1C2=O 27555370 OAWBYJXNUDNGRA-UHFFFAOYSA-N 286.308 2.025 0 1 CEAF NCC[C@H]1CNC(Cc2cccc3ccccc23)=N1 66166234 MQKCRLMFZWVPEI-AWEZNQCLSA-N 253.349 2.101 0 1 CEAF N[C@@H]1CCCN(c2cccc(-c3cnc4ccccn34)n2)C1 29045853 HPHFLWOBCIXIGR-CYBMUJFWSA-N 293.374 2.324 0 1 CEAF CCCCOc1nc(C[C@]2(C)CCCO2)cc(=O)n1C 27523688 NOOPFEATBQGXPG-HNNXBMFYSA-N 280.368 2.071 0 1 CEAF CO[C@]1(C(=O)O)[C@H](C(=O)O)[C@]12CC[C@@H]1CCCC[C@@H]1C2 2356620489 URFSBOKPZYYYPQ-ILYYPIBPSA-N 282.336 2.147 0 1 CEAF COc1ccc(CN(CC(=O)O)c2ccccn2)cc1 2356850329 PPJDHLMQESOTEN-UHFFFAOYSA-N 272.304 2.181 0 1 CEAF COC(=O)/C(C)=C/c1cc(=O)[nH]nc1-c1ccccc1 28825792 BOCSHIYVMULHOR-CSKARUKUSA-N 270.288 2.013 0 1 CEAF O=C1NC(c2ccccc2)=N/C1=C\c1c[nH]c2ncccc12 40973161 FSDPOLGNCMHAAU-ZROIWOOFSA-N 288.310 2.480 0 1 CEAF COC(=O)C1=C(N)Oc2cc(O)ccc2[C@H]1c1ccccc1 33741711 PIQPAUJUVOMPJC-CQSZACIVSA-N 297.310 2.260 0 1 CEAF CN(C)C(=O)OCC[C@@H](c1ccsc1)N(C)C 40935628 JUQZKXQYNGZKLQ-NSHDSACASA-N 256.371 2.439 0 1 CEAF Cc1nc2nc(N3C[C@@H](C)C[C@@H](C)C3)ccc2[nH]c1=O 82231506 RSOBAYVIUFHVPV-AOOOYVTPSA-N 272.352 2.109 0 1 CEAF COc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@H]3C2=O)c(OC)c1 144284886 RWGLERBRMZUPGD-IDMWTJEOSA-N 299.326 2.015 0 1 CEAF CCOCCOCc1nc2cc(OC)cc(OC)c2[nH]1 587777652 BOEXNVBKPAJRGB-UHFFFAOYSA-N 280.324 2.133 0 1 CEAF Oc1nc(-c2nc3cncc(Cl)c3[nH]2)cs1 587018401 YYDYFAAFGUMMAF-UHFFFAOYSA-N 252.686 2.440 0 1 CEAF Nc1cc2nc(-c3cc(F)cc(F)c3O)[nH]c2cc1N 587133855 DSJGCUIUEUWMGW-UHFFFAOYSA-N 276.246 2.378 0 1 CEAF Oc1nccc2nc([C@@H]3COc4ccccc4O3)[nH]c12 586917903 HTNJFVUWXDHEFN-NSHDSACASA-N 269.260 2.176 0 1 CEAF CCOc1n[nH]c(-c2nc3ccc(CO)cc3[nH]2)c1Cl 587064429 ATVDOIJXLZIGIE-UHFFFAOYSA-N 292.726 2.497 0 1 CEAF COc1c(F)ccc(F)c1-c1nc2cc[nH]c(=N)c2[nH]1 587133303 SHCHLHGWKKZHSG-UHFFFAOYSA-N 276.246 2.324 0 1 CEAF Cc1oc2c(c1-c1nc3ncc[nH]c-3n1)C(=O)CCC2 586904159 QWIQUCGQKLMDKH-UHFFFAOYSA-N 268.276 2.392 0 1 CEAF Cc1ccnc2c1CCN[C@@]2(C)c1cc(O)ccc1N 963067287 IYYZAXZCTTULOZ-INIZCTEOSA-N 269.348 2.087 0 1 CEAF CCCN(CCC)[C@@H]1Cc2cccc3c2n(c(=O)n3C)C1 13452195 VKYJURCBISNWGU-CQSZACIVSA-N 287.407 2.387 0 1 CEAF [C-]#[N+]c1ccc(C(=O)N[C@@H](CC)C(=O)NCCC)cc1 1857549944 CTWBYGJMOBEMTK-ZDUSSCGKSA-N 273.336 2.272 0 1 CEAF Oc1cccc(-c2nnc3ccc(-c4cn[nH]c4)cn23)c1 1857553140 HCBSVPQWAFWACE-UHFFFAOYSA-N 277.287 2.492 0 1 CEAF CC(C)NC(=O)Nc1ccnc(-c2ccncc2)n1 27978914 SJJOXQXXTAJQNH-UHFFFAOYSA-N 257.297 2.069 0 1 CEAF CCCOc1ccccc1C(=O)N[C@@H]1CN2CCC1CC2 3781056 ICJNSKXWIYJRPS-OAHLLOKOSA-N 288.391 2.299 0 1 CEAF COc1cc(C(=O)O[C@H]2C[C@@H]3CC[C@H](C2)N3C)ccc1O 100900423 OZKTVDIYALBSMA-CLLJXQQHSA-N 291.347 2.183 0 3 CEAF in-vitro CC1(C)CCC[C@]23[C@H](O)O[C@@H]4OCC(=CC[C@H]12)[C@@H]43 2356399044 LPSWGKHKBFIVLU-KDBYPZKRSA-N 250.338 2.450 0 1 CEAF Clc1cc(Cl)c2c(c1)C[C@H](C1=NCCN1)O2 27650885 SZRRPHWJKQKZHE-SECBINFHSA-N 257.120 2.299 0 1 CEAF c1cc2[nH]nc(C3CC3)c2c(OC2CCOCC2)n1 114757295 WSKARHFRNLFQNI-UHFFFAOYSA-N 259.309 2.393 0 1 CEAF CCN(CC)C[C@H](c1ccccc1)N1CCN(C)CC1 28526162 QZHZKQMPXMKFSY-QGZVFWFLSA-N 275.440 2.317 0 1 CEAF C[C@@H]1C[C@H](O)C2=C(COC2=O)[C@H]2CC(C)(C)C[C@@H]21 2356829544 IZKVNQYDMBXQFE-SVDPJWKOSA-N 250.338 2.293 0 1 CEAF CCOC(=O)c1cc(/C=C/c2ccc(OC)nc2)on1 45256988 DLBBOWHISKKWTG-GQCTYLIASA-N 274.276 2.425 0 1 CEAF N#Cc1cccc(OCC(O)COc2cccc(C#N)c2)c1 81139918 SCYZZSFVNKNEKE-UHFFFAOYSA-N 294.310 2.249 0 1 CEAF biogenic C[C@@H](NCc1ccc(OCc2ccsc2)cc1)C(N)=O 96903333 GQVAIEVSBSVLLQ-LLVKDONJSA-N 290.388 2.291 0 1 CEAF CC1=C2[C@H](C[C@@H]3CCC[C@H](C)[C@@]3(C)[C@@H]2O)OC1=O 256455419 YDCNBSJHGGIZNP-OEAYZANCSA-N 250.338 2.435 0 1 CEAF endogenous,in-man CCOC(=O)[C@]1(C)[C@H](C)NC(=O)N(C)[C@H]1c1ccccc1 473154613 JICOBXFZYYWIAI-DETPVDSQSA-N 290.363 2.341 0 1 CEAF C[C@H]1C(=O)CC[C@H]1Cc1nc2ccc(C(=O)N(C)C)cc2[nH]1 587960911 CNFPVTOWZBBTFW-MNOVXSKESA-N 299.374 2.422 0 1 CEAF Oc1nncc2nc(C3(c4cccc(Cl)n4)CC3)[nH]c12 587084703 RTGZOQIGGFKDRZ-UHFFFAOYSA-N 287.710 2.187 0 1 CEAF COc1c(O)ccc2c1C(=O)O[C@H](CCC[C@@H](C)O)C2 211793313 BVVXKQVJVHFVBC-MWLCHTKSSA-N 280.320 2.033 0 1 CEAF Nc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2cc1NC1CC1 5932816 JIGIEFSKLDOELR-UHFFFAOYSA-N 299.330 2.191 0 1 CEAF O=C(Nc1ccccc1)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)O 13154380 GIEVPAJFDYLFCM-LFSVMHDDSA-N 259.305 2.372 0 1 CEAF COc1ccc(Cl)c2c1C[C@@H]1[C@@H](C2)OCCN1C 13449141 CWLSAPHNLUTFMV-TZMCWYRMSA-N 267.756 2.146 0 1 CEAF Nc1ccc(NC(=S)N[C@H]2C[C@H]3CC[C@@H]2C3)cn1 13600682 OHXXJCYWNSZXLP-NGZCFLSTSA-N 262.382 2.139 0 1 CEAF CCCCOc1nccnc1[C@@H]1CN2CCC1CC2 13743100 PLPNZJVLQVYLAH-CYBMUJFWSA-N 261.369 2.465 0 1 CEAF COc1cc(Br)c2c3c1C[C@H](N)C[C@H]3CO2 13779775 CLZKGXPLDDUCQZ-NKWVEPMBSA-N 284.153 2.207 0 1 CEAF CCOC(=O)c1c(OC)c(-c2ccc(F)cc2)c[nH]c1=O 169322531 CKPVAGTYUWOGSV-UHFFFAOYSA-N 291.278 2.366 0 1 CEAF CCOc1ccc(-n2c(O)cc(SCCN)c2O)cc1 169689685 RQPQTVJXCSZLAQ-UHFFFAOYSA-N 294.376 2.338 0 1 CEAF CN1[C@H]2CC[C@H]1CC(OC(=O)c1cnn3ccccc13)C2 100052040 OYMSVEYECKLFKC-RYUDHWBXSA-N 285.347 2.116 0 1 CEAF CC1=C[C@@H](C)[C@H]2C(=O)N(c3cccnc3)C(=O)[C@@H]2C1 100549356 PKDBWPWERJPOCF-RAIGVLPGSA-N 256.305 2.173 0 1 CEAF Nc1nc(-c2ccnc(Nc3ccccc3)c2)n[nH]1 29396449 QMPHJGRZEOYTIB-UHFFFAOYSA-N 252.281 2.193 0 1 CEAF CC(C)CCc1c(O)c(C=O)c(O)c(C=O)c1O 28641589 GHBYTBMILCMVGY-UHFFFAOYSA-N 252.266 2.017 0 1 CEAF CC1=C[C@@]23O[C@@H]4CC[C@@](C)([C@@]4(CO)O2)[C@]3(C)CC1 2356639493 SFDJEINPFSNJBN-NIFZNCRKSA-N 250.338 2.389 0 1 CEAF CCOC(=O)[C@H](CO)n1c(C)cc2c1CC(C)(C)CC2=O 28873169 OAKLRYNMDQEBHM-ZDUSSCGKSA-N 293.363 2.048 0 1 CEAF O=C(Nc1nccs1)c1ncsc1CN1CCCC1 28457380 AMYYTMXCNSWSSA-UHFFFAOYSA-N 294.405 2.448 0 1 CEAF CCOC(=O)[C@]1(C)CCCCN1C(=O)c1cccnc1 61906602 BGTSFBRODNCDQE-HNNXBMFYSA-N 276.336 2.030 0 3 CEAF CC(=O)Nc1cccc(-c2cnc(NC(C)=O)cn2)c1 61895695 PWPUSYVCVDOJPF-UHFFFAOYSA-N 270.292 2.060 0 3 CEAF CCOC(=O)C(=O)Nc1nc(-c2ccccc2O)cs1 40466774 QMAOVMMODYWUCG-UHFFFAOYSA-N 292.316 2.017 0 1 CEAF Cc1csc2c(NCCN)nc(-c3ccncc3)nc12 223669163 QTANMOBRAHAJFB-UHFFFAOYSA-N 285.376 2.432 0 1 CEAF CN(Cc1ccccc1)C(=O)c1csc2nc[nH]c(=O)c12 96934381 WEBUBZUEICNKMO-UHFFFAOYSA-N 299.355 2.257 0 1 CEAF N=C1Sc2cc(-n3cccn3)ccc2C2=NCCCN12 95572070 CCLVOXBUBISUIZ-UHFFFAOYSA-N 283.360 2.365 0 1 CEAF COC(=O)[C@@H]1CCC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587399555 LOOYVDDOAPEQDB-MEDUHNTESA-N 289.331 2.254 0 1 CEAF O=C(CCc1nc2ncc[nH]c-2n1)Nc1cccc(F)c1 587162092 HHZSSKJXRBOTSH-UHFFFAOYSA-N 285.282 2.015 0 1 CEAF O=C(/C=C/c1nc2ncc[nH]c-2n1)Nc1ccc(F)cc1 587167378 RZRVTCMAUUBBPS-AATRIKPKSA-N 283.266 2.096 0 1 CEAF COc1ccc2nc([C@H]3CC(=O)OC3(C)C)[nH]c2c1 586909074 LEYINAOXCNXECC-SECBINFHSA-N 260.293 2.381 0 1 CEAF CC(C)(SCC(=O)O)c1nc2cnc(Cl)[nH]c-2n1 586958947 KHZUNCMMKSVVKV-UHFFFAOYSA-N 286.744 2.011 0 1 CEAF Cc1ccc(C)c2[nH]c(/C=C/S(C)(=O)=O)nc12 586924639 DIBOKAXDRUMXOQ-VOTSOKGWSA-N 250.323 2.195 0 1 CEAF N=c1[nH]cc2nc([C@@H]3C[C@@]34CCc3ccccc34)nc-2[nH]1 586891107 SNHDXHVDCROLAH-MEDUHNTESA-N 277.331 2.089 0 1 CEAF O=C1C[C@]2(CCN1)CC(=O)c1ccc3c(c1O2)CCCC3 587523792 HXFQHQMLMAGERA-KRWDZBQOSA-N 285.343 2.179 0 1 CEAF Oc1nc(O)c2ccc([C@H]3C[C@H]4C=C[C@H]3C4)nc2n1 587560947 CYPFKMSWZIHYPE-NRPADANISA-N 255.277 2.116 0 1 CEAF NC1CCC(c2nc3cc(F)cc(C(=O)O)c3[nH]2)CC1 587256678 MKMMBTDDQMKQSC-UHFFFAOYSA-N 277.299 2.385 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(O)nc1)O2 587393245 CVWIRWOBTDBMMB-ZDUSSCGKSA-N 270.288 2.384 0 1 CEAF O=C1COc2cc3[nH]c(-c4cncc(F)c4)nc3cc2N1 587177469 YATKPTYGWAEBCF-UHFFFAOYSA-N 284.250 2.095 0 1 CEAF CON1C[C@@H](NC(=O)OCCCCC2CCCCC2)C1=O 1772630662 JXTBLJSHLWWRLD-CYBMUJFWSA-N 298.383 2.235 0 1 CEAF O=C(O)[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21 13455193 GAPAAVKVDPEXLK-YLWLKBPMSA-N 290.102 2.430 0 1 CEAF NC(=O)c1cccc(CNc2ccc(CCC(=O)O)cc2)c1 14979020 RMXSVJCVSKTXPT-UHFFFAOYSA-N 298.342 2.415 0 1 CEAF Cc1c(Cl)ccc([C@]2(C)NC(=O)NC2=O)c1Cl 169317142 ICTLHTXLQDJNLB-NSHDSACASA-N 273.119 2.356 0 1 CEAF COc1ccc2c(c1)[C@@H](CNC(=O)C(F)(F)F)CC2 13491254 DANSBSBFZAMOOR-SECBINFHSA-N 273.254 2.404 0 1 CEAF CCOC(=O)[C@@H]1Cc2c(ccc3ccccc23)OC1=O 13560914 YIYPDYHZPMWNCY-ZDUSSCGKSA-N 270.284 2.481 0 1 CEAF CN(C)Cc1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1 26223 XZBZQFNYQMZQTC-UHFFFAOYSA-N 294.358 2.390 0 1 CEAF CC[C@]1(C)OC(=O)NN(c2ccc(C)cc2)[C@@]1(C)O 8684232 FLZRLANFOVSNIF-KBPBESRZSA-N 264.325 2.333 0 3 CEAF CCN(C)c1ncnc2c1ncn2Cc1ccccc1 25972120 WWLUYSYBVOIRIL-UHFFFAOYSA-N 267.336 2.331 0 1 CEAF C[C@@H]1C[C@H](O)[C@@H]2[C@H](C=C[C@@]3(C)OCCC(=O)[C@]23C)C1 2356450553 ZWZKIISAHBGTDY-MRISCKSKSA-N 264.365 2.334 0 1 CEAF COc1cccc([C@@]23CCN(C)[C@@H](C[C@@H](O)C2)C3)c1OC 31904951 ZBYQTHSAVDOACD-OGHNNQOOSA-N 291.391 2.191 0 1 CEAF CC(=N)NCc1ccc(C(=O)Nc2nccs2)cc1 1911574433 SPDVQUYHCHNYLU-UHFFFAOYSA-N 274.349 2.482 0 1 CEAF CC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@@H]1N2C 40492256 OOXDBWQLHDXAPK-FXUDXRNXSA-N 287.359 2.284 0 1 CEAF CC(=O)N1CCCc2cc(-c3cccnc3)cnc21 221428895 CFEPPORQCHYFEG-UHFFFAOYSA-N 253.305 2.443 0 1 CEAF COc1cc2ccc(=O)oc2cc1C[C@H](O)C(C)C 238747382 NYUBWELAUCKOKQ-LBPRGKRZSA-N 262.305 2.361 0 1 CEAF C[C@@H]1CN(Cc2ccccc2)[C@H](CCCCO)CN1 96270766 ZXNRHUVFDCSHQA-GDBMZVCRSA-N 262.397 2.012 0 1 CEAF O[C@@]12C[C@@H]3[C@H]4[C@@H]5[C@@H]6C[C@H]4[C@@H]1[C@@H]6[C@@H](NCc1ccccc1)[C@H]2[C@@H]53 253658832 AHNAXRVAXYZGBG-DVUHUIRSSA-N 293.410 2.284 0 1 CEAF COc1ccccc1-c1nc(C(=O)N(C)C)n2ccncc12 299850913 CUUUWXZJAQXQQH-UHFFFAOYSA-N 296.330 2.107 0 1 CEAF COC(C)(OC)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587398094 BCOYUCRVAHTPLK-CQSZACIVSA-N 279.336 2.310 0 1 CEAF N[C@@H](c1ccsc1)c1nc2ccc(CO)cc2[nH]1 587025607 OSYRHVKMVPCMDE-LBPRGKRZSA-N 259.334 2.165 0 1 CEAF CC(C)(SCc1nc2nc(Cl)c[nH]c-2n1)C(=O)O 586960133 SOAYEGJPIJBPQI-UHFFFAOYSA-N 286.744 2.054 0 1 CEAF Cc1ccc(/C=C\c2nc3c(O)nc(=N)[nH]c3[nH]2)cc1F 587146612 SJPJTHYMHXRURF-PLNGDYQASA-N 285.282 2.089 0 1 CEAF N=c1ccc(Cc2nc3cc(C(F)(F)F)cnc3[nH]2)c[nH]1 587254536 LTUQUOAZIJDEDB-UHFFFAOYSA-N 293.252 2.375 0 1 CEAF CCc1nc(C)c([C@H]2NCCc3c(C(=O)O)cccc32)[nH]1 963120912 HXALKGUGMXUSIR-HNNXBMFYSA-N 285.347 2.214 0 1 CEAF CC1=N/C(=C\c2ccc(Cl)cc2)C(=O)N1CC(=O)O 1772623047 MPFQJVGOGKMPJT-WDZFZDKYSA-N 278.695 2.026 0 1 CEAF CCC[C@H]1C[C@@H](CCc2ccccc2)OS(=O)(=O)N1 12471166 AYVWXRFADLUDLW-UONOGXRCSA-N 283.393 2.411 0 3 CEAF O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]2C(=O)N1CCc1ccccc1)[C@@H]1C[C@H]31 13154339 PXRMNXFIEHNHBC-NEXGVSGLSA-N 293.366 2.282 0 1 CEAF O=C1O[C@]2(CN3CCC2CC3)CN1c1nc2ccccc2o1 13642510 SMSCIUZCARTXOI-MRXNPFEDSA-N 299.330 2.249 0 1 CEAF COC(=O)[C@H]1[C@@H](c2ccc(O)cc2)C[C@H]2CC[C@H]1N2C 169318924 DBKSJEOGUWQRMX-NGFQHRJXSA-N 275.348 2.132 0 1 CEAF c1ccc(CN[C@@]23O[C@H]4[C@@H]5[C@@H]6[C@H]([C@@H]7C[C@@H]6[C@@H]4[C@@H]72)[C@@H]53)cc1 169362721 AVESFRBKERIICX-RHYQTXFUSA-N 265.356 2.259 0 1 CEAF O=C1CC[C@@]2(c3ccc(F)cc3)Nc3ncncc3N12 1634832 TZLPAQAKUQARDL-CQSZACIVSA-N 270.267 2.021 0 1 CEAF CN(C)Cc1ccccc1-c1cc(N(C)C)ncn1 4268439 BAAOAYSLEQEIFX-UHFFFAOYSA-N 256.353 2.271 0 1 CEAF Cc1nc2nncn2c(NCc2ccc(F)cc2)c1C 6743051 JFALNYBLNUVUPL-UHFFFAOYSA-N 271.299 2.492 0 1 CEAF CC[C@@H](C)NC(=O)Cn1ncc2c(=O)oc3ccccc3c21 6770923 RJHVZWMSMBWQGH-SNVBAGLBSA-N 299.330 2.057 0 1 CEAF Cc1nc(Cc2ccccc2)c(C(=O)O)c(C(=O)O)c1O 103241286 IEXCWWJFWGFODD-UHFFFAOYSA-N 287.271 2.083 0 1 CEAF CCS(=O)(=O)Nc1cccc2c1CC[C@@H]2c1ncc[nH]1 29046491 VHKRHCDBRNOWND-LBPRGKRZSA-N 291.376 2.249 0 1 CEAF CC1=CCC[C@@]2(C)CC[C@H]3C[C@@]12OC3(CO)CO 2356718702 DIUAPTDOZSNEPF-KCQAQPDRSA-N 252.354 2.025 0 1 CEAF CC(C)N1CCC[C@H]1c1nc2c(C(N)=O)cccc2[nH]1 40835570 AACMGYWBWGBZPF-LBPRGKRZSA-N 272.352 2.207 0 1 CEAF CCOC(=O)C1=C(C)N=C2Nc3ccccc3N2C1 1911582793 YIIWSMOSLYFVFP-UHFFFAOYSA-N 257.293 2.125 0 1 CEAF CN(C1CCC1)C(C)(C)c1nc2c(C(N)=O)cccc2[nH]1 40919243 YFOLFXVCGRQQMD-UHFFFAOYSA-N 286.379 2.381 0 1 CEAF NCc1ccc2oc(=O)c(C(=O)Oc3ccccc3)cc2c1 40860833 VBRWHTMSOGVKLX-UHFFFAOYSA-N 295.294 2.471 0 1 CEAF CN1C[C@@H]2C[C@H]1CN2c1cnc(-c2ccccc2)cn1 49046049 RKHDYSPQWSSHAH-KBPBESRZSA-N 266.348 2.036 0 1 CEAF O=C1COc2ccccc2C/C=C/C[C@H]2COCC[C@H]2N1 618017781 PJIAGKAOYXHLHC-VAMSJOSJSA-N 287.359 2.089 0 1 CEAF C/C1=C/CC(C)(C)[C@@H]2O[C@H]2C[C@@]2(C)O[C@@H]2C[C@@H]1O 653705304 JANPIKCILDBEHL-DSDATCPHSA-N 252.354 2.429 0 1 CEAF Cn1cc(-c2nc3ncc[nH]c-3n2)c(C(F)(F)F)c1 587115538 OYFCBJVMNGKVJQ-UHFFFAOYSA-N 267.214 2.329 0 1 CEAF Oc1nccc2nc(COc3ccc(F)cc3)[nH]c12 587169079 SHTAWTBTFORBIR-UHFFFAOYSA-N 259.240 2.382 0 1 CEAF CCOCCOCc1nc2ccc(Cl)nc2[nH]1 587777517 AAHFIEKWWRCQDA-UHFFFAOYSA-N 255.705 2.164 0 1 CEAF C[C@H](c1ccc(N(C)C)cc1)c1nc2c(N)ncnc2[nH]1 587195335 HETHLVORGLJONC-SECBINFHSA-N 282.351 2.153 0 1 CEAF COc1cc2c3c(c1)O[C@@H](c1ccon1)[C@@H](C2)C3=O 587436867 BRPUWAXKLJYJED-LKFCYVNXSA-N 257.245 2.172 0 1 CEAF CN(C)S(=O)(=O)c1cccc2nc(C=C3CCC3)[nH]c12 587965619 VAOBQPZQERILGA-UHFFFAOYSA-N 291.376 2.381 0 1 CEAF COc1ccccc1[C@]1(C)C[C@H]1c1nc2c[nH]c(=N)[nH]c-2n1 587928935 DZMNATYALWQJHM-QFYYESIMSA-N 295.346 2.171 0 1 CEAF CCOC(=O)c1ccc2nc(C[C@@H](C)N(C)C)[nH]c2c1 587192125 RIRLTSKTGNFFPH-SNVBAGLBSA-N 275.352 2.232 0 1 CEAF Nc1ccc(C(=O)n2ncc3ccc(Cl)cc3c2=O)cc1 587652692 ZIISQDSKKNTFCS-UHFFFAOYSA-N 299.717 2.321 0 1 CEAF COc1ccc2[nH]c(-c3c(N)cncc3OC)nc2c1 587253612 DOOFRVAZSKIGME-UHFFFAOYSA-N 270.292 2.224 0 1 CEAF C=C1Nc2sc3c(c2C(=O)N1CC(=O)O)CC[C@H](C)C3 958059177 ZAQWJSRFLOMVOX-ZETCQYMHSA-N 292.360 2.296 0 1 CEAF C[C@@H]1Cc2n[nH]c(=O)c3cc(F)cc4[nH]c(c2c43)C1 150188935 MZLDTLJZDXBQCV-LURJTMIESA-N 257.268 2.278 0 1 CEAF C[C@H]1CCC/C=C\[C@@H]2C[C@H](O)C[C@@]2(O)C/C=C\C(=O)O1 169294768 YARPKTMEHCQHGA-RHBFBJBCSA-N 280.364 2.107 0 1 CEAF Cc1ccc2c(c1)C(=O)N1CSC[C@H]1C(=O)S2 1862222 YWYGZHSCIJXNMT-VIFPVBQESA-N 265.359 2.142 0 1 CEAF CCOC(=O)Cn1c(C(=O)OCC)cc2sccc21 4399700 AEOAXJPAEDUJOY-UHFFFAOYSA-N 281.333 2.443 0 3 CEAF COC(=O)NC1=N[C@H](c2ccccc2SC)CN1C 27716811 TYQXYRILMXYYJM-JTQLQIEISA-N 279.365 2.107 0 1 CEAF O=C(OCc1ccccc1)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)O 104310170 ZYHNWUUZQVZDNM-RQJABVFESA-N 272.300 2.253 0 1 CEAF N=C(N)Nc1nnc(-c2cccc(Cl)c2)s1 28007170 MOEMZGDHCUOXBP-UHFFFAOYSA-N 253.718 2.164 0 1 CEAF CCOC(=O)N1CCCC[C@](O)(c2ccccc2)C1=O 26296716 AYJQJHGVSCHZTH-HNNXBMFYSA-N 277.320 2.043 0 1 CEAF CC(=O)N1CCS[C@H]1c1ccc(OCCN(C)C)cc1 28007661 PIEOQHRLSJUZAA-HNNXBMFYSA-N 294.420 2.221 0 1 CEAF Cc1cc(O)c([C@H](C)C=C[C@@H](O)C(C)(C)O)cc1O 2356500769 BJFUKZRDSLCCDK-YMTOWFKASA-N 266.337 2.198 0 1 CEAF COc1cc2c(c(O)c1C1=CCC(=O)C1)[C@H]1C=CO[C@H]1O2 2356623626 ZDIWULAYLCBDON-HWPZZCPQSA-N 286.283 2.493 0 1 CEAF O=C(CO)[C@@H](C=Cc1ccc(O)cc1)c1ccc(O)cc1 2356635061 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C[C@@H]1CC[C@@H](Nc2ccccc2)c2ncc(C(=O)O)c(=O)n21 29317675 ZGWUZIIWJMCZMO-ZWNOBZJWSA-N 299.330 2.450 0 1 CEAF CC1CCN(C(=O)[C@@H]2c3ccccc3CC(=O)N2C)CC1 64542218 JZWCODYPBVFMOV-INIZCTEOSA-N 286.375 2.001 0 1 CEAF CC(=C[C@H](O)C[C@H](C)[C@@H]1C=C[C@](C)(O)CC1)CO 2356840699 MTNSZYGCSBZUGD-XGUBFFRZSA-N 254.370 2.029 0 1 CEAF C[C@@H](Oc1ccccc1C(F)(F)F)C1=NCCN1 73314893 BFKLSSIIDDEGQB-MRVPVSSYSA-N 258.243 2.474 0 1 CEAF Cc1ccccc1-c1nc(CN(C)CC2OCCO2)co1 72102408 CWGKSFQVKXFICK-UHFFFAOYSA-N 288.347 2.455 0 1 CEAF O[C@@]1(Cc2cccs2)c2ccccc2C2=NCCN21 72126227 QGAHCXNDVOBAFU-HNNXBMFYSA-N 270.357 2.212 0 1 CEAF COCCNc1nc2c(s1)C(=O)CC(C)(C)C2 40893170 MJSPOILSFQESHP-UHFFFAOYSA-N 254.355 2.357 0 1 CEAF N[C@H](Cc1cccc(-c2ccc(C(=O)O)cc2)c1)C(=O)O 45347637 ZRPVOFOKCMNDDH-CQSZACIVSA-N 285.299 2.006 0 1 CEAF NC(=O)[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2 96900645 RFTBXAYWUQYHOQ-CHWSQXEVSA-N 285.174 2.100 0 1 CEAF N[C@@H](Cc1cccc(-c2cccc(O)c2)c1)C(=O)O 653688535 KLQKIRKWYATAMF-AWEZNQCLSA-N 257.289 2.014 0 1 CEAF Brc1ccc2nc(CC3OCCO3)[nH]c2c1 586907311 FNDNKQBYLCVNNO-UHFFFAOYSA-N 283.125 2.241 0 1 CEAF Oc1nc(O)c2ccc(-c3ccc4c(c3)CCCN4)nc2n1 587556233 UVVCNGBXHBTYCJ-UHFFFAOYSA-N 294.314 2.461 0 1 CEAF O=C(O)[C@@H]1NC[C@@H]2CCc3c(nc4cccc5c4c3CC5)[C@H]21 587211413 FQTSHOGWGHSEIH-GLZQIGESSA-N 294.354 2.036 0 1 CEAF COc1cc2c3c(c1)O[C@@H](c1ncc(C)n1C)[C@@H](C2)C3=O 587429736 CNVZEEASYPMXGZ-XHDPSFHLSA-N 284.315 2.226 0 1 CEAF Fc1cncc(-c2nc3c(S)nc(S)nc3[nH]2)c1 587177479 ZBJZMTFRGQQSJU-UHFFFAOYSA-N 279.325 2.131 0 1 CEAF CCN1CCC[C@]2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587443900 MPMKOZIIANONOZ-CXAGYDPISA-N 287.359 2.297 0 1 CEAF FC(F)(c1ccccn1)c1nc2cnc(Cl)[nH]c-2n1 587089268 NUUZTWSOWPWXRT-UHFFFAOYSA-N 281.653 2.493 0 1 CEAF CCC[C@@H]1C[C@@](O)(CC(=O)O)c2cc(F)ccc2O1 13456254 ODPTZSKBYUUDCS-QMTHXVAHSA-N 268.284 2.439 0 1 CEAF CNC(=O)Oc1cccc2c1CC[C@@H]1CCN(C)[C@H]21 13585221 RPFDRSCDZJIZNM-YGRLFVJLSA-N 260.337 2.344 0 1 CEAF Cc1cccc2c1CCN([C@@H]1CN3CCC1CC3)C2=O 13832771 ZNFQUOCQQMQZDH-MRXNPFEDSA-N 270.376 2.088 0 1 CEAF O=C(O)/C=C1/C(=O)N(CC2CCC2)c2c(F)cccc21 101345213 QNWXIDKSYPDODM-YRNVUSSQSA-N 275.279 2.440 0 1 CEAF C[C@@H]1N=CN=C1CN1CCc2c(c3ccccc3n2C)C1=O 102824601 VRRMQFBNYVHDIL-NSHDSACASA-N 294.358 2.048 0 1 CEAF CN(C)CCNC(=O)c1cccc2c1-c1ccccc1C2=O 28817496 SFKWAQVPVCIEBX-UHFFFAOYSA-N 294.354 2.189 0 1 CEAF CC1(C)Oc2ccsc2[C@@H](N2CCCC2)[C@@H]1O 27437587 ZGYPUHTUVQUIMJ-PWSUYJOCSA-N 253.367 2.417 0 1 CEAF CN(C)[C@@H]1CC[C@]2(C)C[C@@]1(CO)Cc1ccc(O)cc12 29565438 DYPNTTBEDJXBAY-BRWVUGGUSA-N 275.392 2.299 0 1 CEAF COc1ccc(-c2nc([C@H]3CCCNC3)cc(=O)[nH]2)c(C)c1 23232330 BMLWQCLAJUANHZ-LBPRGKRZSA-N 299.374 2.221 0 1 CEAF Cc1ccc(C(=O)C[C@H](SCC(=O)O)C(=O)O)cc1C 28469595 FQDJNKNWOMEAGN-LBPRGKRZSA-N 296.344 2.147 0 1 CEAF CC(C)[C@]1(O)CC[C@H](C)[C@]2(O)CC[C@](C)(O)C=C12 2356827828 IPYRVXNFBKIBNA-SPWCGHHHSA-N 254.370 2.006 0 1 CEAF Cc1ccc2c(CN3[CH]NC=C3)cc(=O)oc2c1C 2356872378 KFFAFUAIZCAJRW-UHFFFAOYSA-N 255.297 2.406 0 1 CEAF COc1ccc(-c2cc3ccccc3c(=O)n2N)cc1 36388788 BHXDFEJCEKLKRA-UHFFFAOYSA-N 266.300 2.391 0 3 CEAF CCC(=O)N1CCC(NC(=O)NC2CCCCCC2)CC1 64541133 VEXSVFHEOLIFHA-UHFFFAOYSA-N 295.427 2.409 0 1 CEAF in-vivo C[C@H](Cc1cnccn1)n1cnc2ccsc2c1=O 32598371 ZHVHMXPMOVTTRF-SECBINFHSA-N 272.333 2.052 0 1 CEAF O=C1O[C@H](Cn2sccc2=O)CN1c1cccc(F)c1 45316095 VDGJEIWRKWOMCA-NSHDSACASA-N 294.307 2.074 0 1 CEAF Cc1cc(O)cc(=O)n1-c1ccc(OC(F)F)cc1 198614058 WIVPBPUVSPEMTG-UHFFFAOYSA-N 267.231 2.453 0 3 CEAF Cn1cc(-c2c[nH]c3ncc(-c4ccncc4)nc23)cn1 224523838 VHSMSQVFTQMRAA-UHFFFAOYSA-N 276.303 2.420 0 1 CEAF CN1C[C@@H]2CC[C@@H]1[C@@H](CNC(=O)c1ccccc1)C2 195524254 OFFLIICGMAUMNR-BPLDGKMQSA-N 258.365 2.147 0 1 CEAF CCN1C(=O)N2C[C@H]3CON(C)[C@H]3C[C@H]2c2ccccc21 199387937 QSMJBOOMAWCMCQ-CQDKDKBSSA-N 287.363 2.255 0 3 CEAF C[C@@]1(CO)CCC[C@@]23CO[C@H]4OCC(=CC[C@H]12)[C@H]43 238756559 VNQZAZXRYYZGBO-ARILJUKYSA-N 250.338 2.104 0 1 CEAF COc1ccc(OC)c(-c2ccc3c(c2)CC(=O)NC3=O)c1 653711368 CYAPAKNGMHZUSG-UHFFFAOYSA-N 297.310 2.183 0 1 CEAF CC(C)[C@@H](c1nc2ccc(CCO)cc2[nH]1)N(C)C 587198293 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288.120 2.389 0 1 CEAF CC[C@H](C)n1cc(Cl)c(-c2nc3ncnc(N)c3[nH]2)n1 587079797 NUVDRZMZPGSQDG-LURJTMIESA-N 291.746 2.423 0 1 CEAF Cc1ccc2c(ccc3nc([C@@H]4CSCC(=O)N4)[nH]c32)n1 587044263 YHNHYALWDYFGJA-LBPRGKRZSA-N 298.371 2.324 0 1 CEAF O=C(O)CCCCc1ccc2nc3[nH]c(=O)[nH]c3cc2c1 13725776 SBROBXGDSYTTES-UHFFFAOYSA-N 285.303 2.202 0 1 CEAF CC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1 15257046 SXBWPFPEFBWWDX-NSHDSACASA-N 252.310 2.064 0 1 CEAF c1ccc(CCN[C@@]23O[C@H]4[C@@H]5[C@@H]6[C@H]([C@@H]7C[C@@H]6[C@@H]4[C@@H]72)[C@@H]53)cc1 169362750 BYVQTJXYHQZWAC-UTBADYETSA-N 279.383 2.302 0 1 CEAF CSc1sc(C(N)=O)c2c1-c1c(cnn1C)CC2 201249412 RXQSXUFJBOKCAT-UHFFFAOYSA-N 279.390 2.068 0 1 CEAF O=C(Cc1ccccc1CCO)NCCc1ccccc1 1650690 BRZWPHHHWCGOOS-UHFFFAOYSA-N 283.371 2.123 0 1 CEAF CC[C@@H](C)NC(=O)Nc1cn(C)c(=O)c2ccccc12 6931757 DUJBNZSBWSNBQI-SNVBAGLBSA-N 273.336 2.459 0 1 CEAF C1[C@H]2[C@H]3C[C@H]4[C@@H]2[C@H]2[C@H]1[C@@H]3[C@H](NCC13C5C6C7C5C1C7C63)[C@H]42 101699853 CHZUEGVOEFMIJH-JKTIRPPRSA-N 277.411 2.090 0 1 CEAF 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2.113 0 1 CEAF NC(=O)N[C@H]1CCc2ccc(-c3nc[nH]c4nccc3-4)cc21 1857772360 LRQYSQKDLYHNQX-ZDUSSCGKSA-N 293.330 2.232 0 1 CEAF CNC(=O)NC[C@H]1CCc2ccc3ccc(OC)nc3c21 1857774734 VJTRREVTRHLLRD-GFCCVEGCSA-N 285.347 2.202 0 1 CEAF CC1=CCc2cccc3[nH]cc(c23)C[C@@H](C(=O)O)NC1 2356375704 JAZBQHGEZYJNSW-AWEZNQCLSA-N 270.332 2.256 0 1 CEAF Cc1ccc(C2=[N+]([O-])[C@H]3CCCC[C@H]3[N+]([O-])=C2)cc1 101180825 PQVNHRORXCBZCV-KGLIPLIRSA-N 258.321 2.200 0 1 CEAF CC(=O)c1cccc(NC(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)O)c1 100826213 GGPGPPJSEUIRJU-UXOAXIEHSA-N 299.326 2.351 0 1 CEAF c1ccc(CCN[C@]23O[C@@H]4[C@H]5[C@H]6C[C@@H]([C@@H]52)[C@@H]2[C@H]6[C@@H]4[C@@H]23)cc1 101104273 BYVQTJXYHQZWAC-GCKHZTDYSA-N 279.383 2.302 0 1 CEAF CC(C)(C)N1CCc2c(C3CC3)nc3ncnn3c21 28016586 HGNWRAYNBJSDCA-UHFFFAOYSA-N 257.341 2.163 0 1 CEAF CCc1ccc(Cc2cnc(N)nc2N)cc1CC 26161652 NULWWWCWFBVDRE-UHFFFAOYSA-N 256.353 2.357 0 1 CEAF CC(C)n1nc(-c2ccc3nonc3c2)c2c(N)ncnc21 64491862 CYKWMIZUFXPHFW-UHFFFAOYSA-N 295.306 2.193 0 1 CEAF Cc1cc(N(C)C)n2nc(-c3ccccc3C)nc2n1 21173718 VKMDYWHSMCBXOX-UHFFFAOYSA-N 267.336 2.474 0 1 CEAF CCOC(=O)[C@@]1(C)CCCCN1C(=O)c1cccnc1 61906603 BGTSFBRODNCDQE-OAHLLOKOSA-N 276.336 2.030 0 3 CEAF CC(C)[C@@H](O)CC[C@@](C)(O)c1ccc(C(=O)O)cc1O 2356544779 CUDGWHYJFVSILF-SWLSCSKDSA-N 282.336 2.095 0 1 CEAF COC1=C[C]2NC=CC(Nc3ccc(C(N)=O)cc3)=C2C=C1 2356817586 HMEFYHLCWHXPGR-UHFFFAOYSA-N 294.334 2.200 0 1 CEAF O=C(CN1CCCCC1)c1ccc2nc(O)oc2c1 31894560 SNLDRRAMWXXMKI-UHFFFAOYSA-N 260.293 2.202 0 1 CEAF Cc1cc(CO)nc2c1NC(=O)c1cccnc1N2C1CC1 1911578847 RTNGYOSOPLHRIA-UHFFFAOYSA-N 296.330 2.144 0 1 CEAF C[S@@](=N)(=O)c1cc2nc(C(=O)O)cn2c2ccccc12 40818216 DLGDOGZPLVEDOO-HXUWFJFHSA-N 289.316 2.221 0 1 CEAF Cc1cc2ccnc(N[C@H]3CCC[C@H](N)C3)c2nc1O 473135231 MQYSXEOUIRORCB-RYUDHWBXSA-N 272.352 2.326 0 1 CEAF Cc1cc(=NC(=O)Cc2cc3c4c(cccc4n2)CC3)[nH]o1 587213333 QNLDUHJDTHQAEV-UHFFFAOYSA-N 293.326 2.233 0 1 CEAF NC(=O)Nc1cccc(-c2nc3cccc(C(=O)O)c3[nH]2)c1 587242393 RMPYRVMAZIIFGY-UHFFFAOYSA-N 296.286 2.419 0 1 CEAF COc1cncc2nc(C(C)(C)SCC(=O)O)[nH]c12 586959012 KMWNMNRLTJFPGR-UHFFFAOYSA-N 281.337 2.019 0 1 CEAF O=C1C[C@@H]2Cc3nc4cccc5c4c(c3[C@@H]2CN1)CC5 587212041 OCOXVXDWCSVDIR-CMPLNLGQSA-N 264.328 2.109 0 1 CEAF O=C(CCc1nc2cncnc2[nH]1)Nc1cccc(F)c1 587163607 SUVHJXGKPDJDCL-UHFFFAOYSA-N 285.282 2.063 0 1 CEAF COC[C@@H](C)[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587441604 LJYWQSSPWHVVTC-BGFNQPPGSA-N 262.305 2.094 0 1 CEAF COC(=O)[C@@H](C)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443305 NZHKEXIBQRAJIA-USXXWEHASA-N 290.315 2.010 0 1 CEAF Cc1ccc(N2NC(Br)=C[C@H]2C(=O)O)cc1 957560885 BVTNOVRATSYWTK-VIFPVBQESA-N 283.125 2.009 0 1 CEAF CC[C@@H]1C(=O)OCc2c1cc1n(c2=O)Cc2ccccc2-1 5492781 KEJHBCDJFVTJSY-NSHDSACASA-N 281.311 2.427 0 1 CEAF COc1cccc(NCc2coc3nc(N)nc(N)c23)c1 5889705 ZOGWMLAEHZGMOA-UHFFFAOYSA-N 285.307 2.008 0 1 CEAF N#C/N=c1\sccn1Cc1ccc(Cl)nc1 13474387 GSPNWTCHDVQYCA-UVTDQMKNSA-N 250.714 2.028 0 1 CEAF COc1ccc2c(c1)CC[C@H](Cc1cnc[nH]1)C2=O 14946260 MISMUSMHMVYPKD-LLVKDONJSA-N 256.305 2.406 0 1 CEAF COc1cc2c(cc1O)CCN1CC=C3C=C[C@@H](OC)C[C@@]321 15203679 BDIVMECULLJBMU-RDTXWAMCSA-N 299.370 2.369 0 1 CEAF CCOC(=O)C(=O)C/C=C(\C(=O)OCC)c1ccccc1 169712677 CAPNAKRGEVDBHD-RAXLEYEMSA-N 290.315 2.155 0 1 CEAF O=c1c(-c2cc[nH]n2)c[nH]c2c(-c3ccccc3)cnn12 1857757440 AJBFHQYJMXPMKM-UHFFFAOYSA-N 277.287 2.080 0 1 CEAF Cc1ccccc1-n1c(=O)cc(N2CCCCCC2)[nH]c1=O 252565 HNVRXBNVCJPNEW-UHFFFAOYSA-N 299.374 2.215 0 3 CEAF CCCSc1nsnc1O[C@H]1CN2CC[C@H]1C2 1895459 LEVQETFXKSZNCR-IUCAKERBSA-N 271.411 2.123 0 1 CEAF COC1=CC(C=CC=CC(=O)N2CCCCC2)=CC[C@H]1O 2356285149 PUYWOMGLUNDEFM-OAHLLOKOSA-N 289.375 2.333 0 1 CEAF Cc1c(N/C=C2/C=CC=N2)c(=O)n(-c2ccccc2)n1C 104036180 ZEZDSKHUAWVDEO-QBFSEMIESA-N 280.331 2.378 0 3 CEAF CC(=O)[C@H](C[C@H]1C(=O)C2CCN1CC2)C(=O)c1ccccc1 26383723 JXUWUFCHFOFZLT-HOTGVXAUSA-N 299.370 2.128 0 1 CEAF Cc1cccc(N2C(=O)C[C@@H](n3ccnc3)C2=O)c1C 100930478 GSRTZNULQQHXCN-CYBMUJFWSA-N 269.304 2.005 0 3 CEAF Cc1cccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@@H]3CC[C@H]2O3)c1C 64539041 LNTMJFIJYVUWII-ZOBORPQBSA-N 289.331 2.120 0 1 CEAF OC1=C2C(=Nc3nnnn3[C@@H]2c2ccccc2F)CCC1 103627569 LNKACOLJHZBENK-CYBMUJFWSA-N 285.282 2.484 0 1 CEAF c1ccc2c(c1)CC[C@H](CNCCCNc1ccncn1)O2 26578711 UXYGJIVNFBVSQS-OAHLLOKOSA-N 298.390 2.262 0 1 CEAF C[C@@H]1CC(=O)[C@]23CCCN4CCC[C@@]2(C4)[C@H](O)C[C@H]3C1 2356468910 VALUWIQMFMRUMN-JYXJIEJFSA-N 277.408 2.229 0 1 CEAF CC1(C)CC[C@H](O)[C@@](C)(O)[C@@]12CC=C(CO)CC2 2356509399 NRESOMIXBWWFID-NWANDNLSSA-N 254.370 2.007 0 1 CEAF C[C@@H]1C[C@]2(C)O[C@](C)(C1)[C@@H]1O[C@]2(C)OC(=O)[C@H]1C 2356674819 VKWTYPKGZHWHNM-JEOGIJBQSA-N 254.326 2.258 0 1 CEAF CC1(C)[C@@H]2Cc3cccc4[nH]cc(c34)[C@@H]2[C@@H]2[C@@H](O)CC(=O)N21 2356737456 SMXNLCYMHFJNLF-DTJGQCLQSA-N 296.370 2.178 0 1 CEAF Cc1c(O)cc([C@H](C)[C@@H](O)c2ccccc2)oc1=O 2356872714 ZAUWQODTNKADQK-IINYFYTJSA-N 260.289 2.491 0 1 CEAF C[C@@H](N)c1csc(Nc2ccc(S(C)(=O)=O)cc2)n1 61925555 HCURZWOTSBDPEU-MRVPVSSYSA-N 297.405 2.310 0 3 CEAF CCOC(=O)CNC(=O)[C@H]1C[C@@H](C)CC[C@@H]1C(C)C 38613732 GWRCTWAPTXBPHW-XQQFMLRXSA-N 269.385 2.374 0 1 CEAF endogenous,in-man CC[C@H](C)CN1CCN(C[C@@H](C)CC)[C@H](C2=NCCN2)C1 39129516 FHNPEDBTALQYTO-JYJNAYRXSA-N 294.487 2.067 0 1 CEAF O=C(O)c1ccccc1CN1C(=O)Cc2ccccc21 35415315 UJOFLRHFFVIBEB-UHFFFAOYSA-N 267.284 2.474 0 1 CEAF in-vitro CNC(=O)c1sc(-c2ccccc2)cc1NC(N)=O 96258284 GNIAYSUINDYYJE-UHFFFAOYSA-N 275.333 2.265 0 1 CEAF C[C@@H]1CC[C@@H](C)N1C(=O)[C@@]1(c2ccccc2)C[C@H]1CN 299815122 CIUDGXXHIKDWQV-LNCBFAARSA-N 272.392 2.302 0 1 CEAF NC(=O)c1ccc2nc(C(F)(F)C(F)F)[nH]c2c1 587088748 BBWDKCUHRVCHNB-UHFFFAOYSA-N 261.178 2.019 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(C)[nH]n1)O2 587395981 HRYJBTWVJJKCHY-CYBMUJFWSA-N 257.293 2.315 0 1 CEAF CNC(=O)[C@H]1C[C@@H]1c1nc2ccc(C(F)(F)F)cc2[nH]1 587234851 JIICYVZIMMRPLB-YUMQZZPRSA-N 283.253 2.431 0 1 CEAF Cc1cncc2nc(C(C)(C)SCC(=O)O)[nH]c12 586958452 CZCSHWSJPLTHDJ-UHFFFAOYSA-N 265.338 2.319 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@H]3O[C@H]31)O2 587409152 PZQJUDRDHVTLOM-YUELXQCFSA-N 259.305 2.233 0 1 CEAF COc1ccc(Cc2nc3ccnc(O)c3[nH]2)c(F)c1 587148147 CGMIQPPZWOQIGD-UHFFFAOYSA-N 273.267 2.402 0 1 CEAF C[C@H]1SCC[C@@]12NCCc1nc3ccccn3c12 962979724 ACLKYUUZEOZYDC-QMTHXVAHSA-N 259.378 2.201 0 1 CEAF Cc1cn(CCOc2ccc3ccc(=O)oc3c2)cn1 1857766392 QEWHINZQONIASQ-UHFFFAOYSA-N 270.288 2.377 0 1 CEAF Cc1cncc(Cc2ccc(N3CCOCC3)nc2)c1 1772630733 OPDIZDVHDXKSKP-UHFFFAOYSA-N 269.348 2.212 0 1 CEAF Oc1c(-c2ccco2)nnc2nc3ccccc3n12 13675605 JMXFJDUFWZQJCE-UHFFFAOYSA-N 252.233 2.243 0 1 CEAF c1ccc(-c2ncc(NCCN3CCCCC3)nn2)cc1 13794270 XQHQERUZMZVJPI-UHFFFAOYSA-N 283.379 2.436 0 1 CEAF Nc1nc(-c2ncco2)nc2sc(CN3CC=CC3)cc12 169329948 KTQWTFPDXSIZBM-UHFFFAOYSA-N 299.359 2.300 0 1 CEAF CCNc1ncnc2c1ncn2Cc1ccccc1 1669657 JZDSDAMMPUJMHL-UHFFFAOYSA-N 253.309 2.306 0 1 CEAF Oc1ccc2cc1Oc1ccc(cc1)C[C@H]1CN[C@H](CN1)C2 100304874 UOLONRFQMXQQFB-GJZGRUSLSA-N 296.370 2.213 0 1 CEAF in-vitro CSc1nnc(CSc2cc(C)nc(N(C)C)n2)o1 8383074 UURAIUXOVVUCKD-UHFFFAOYSA-N 297.409 2.248 0 3 CEAF O=C(O)CCCC[C@@H]1C[C@@H]2[C@H]3CC[C@@H](O3)[C@H]2CO1 102185293 OXRGSSRIZBRFRD-KSSYENDESA-N 254.326 2.214 0 1 CEAF CN1[C@@H]2CC[C@@H]1CC(NC(=O)c1ccc(N)c(Cl)c1)C2 100859732 CYJJGQRAQJRPFE-VXGBXAGGSA-N 293.798 2.277 0 1 CEAF O=c1cc(C2CCC2)c2c(O)nc(C(F)F)nc2o1 66074464 BZLHDLYMTJNPCY-UHFFFAOYSA-N 268.219 2.494 0 1 CEAF O=C(O)C(=O)CC(=O)c1ccc(-c2ccccc2)o1 28372265 XYHPLPFTLHGQMS-UHFFFAOYSA-N 258.229 2.173 0 1 CEAF N=C(N)c1ccc(C=Cc2ccc(C(=N)N)cc2)cc1 2356491597 MMURVNDSFNJHAM-UHFFFAOYSA-N 264.332 2.425 0 1 CEAF COc1ccc(-c2ccc3c(c2)n2nccc2n[n+]3[O-])cc1 40413035 SCXGDUVFKQLSDK-UHFFFAOYSA-N 292.298 2.192 0 1 CEAF c1ccc2c3c([nH]c2c1)CC[C@H](N1CCOCC1)C3 39214001 GBSZGBFPTNWPMG-LBPRGKRZSA-N 256.349 2.357 0 1 CEAF CC1=C([C@H]2OC(=O)[C@@H]3CCC[C@H](C)[C@@]23C)C(=O)OC1 72112505 LMDDBANVFKFESY-LFIJZLDSSA-N 264.321 2.228 0 1 CEAF CC(C)NC[C@H](O)COc1ccc(Cl)cc1/C=C/CO 40465874 CNIQQVZICULXPB-XGACYXMMSA-N 299.798 2.083 0 1 CEAF C/C1=C\[C@@H](O)[C@H]2[C@H](C/C(C)=C/CC1)O[C@@H](O)[C@H]2C 197754607 SVNAAHXPZORAGX-MYQYQPFNSA-N 252.354 2.393 0 1 CEAF CCCc1cc2c(C(=O)OC)cccc2c2c1C(=O)NC2=O 45289191 JYWFXNUKONWGDB-UHFFFAOYSA-N 297.310 2.463 0 1 CEAF CC(C)C[C@H](C(=O)O)N1C(=O)[C@@H]2CC=C(Cl)C[C@H]2C1=O 299888096 ZWGQYPYNNLAWSN-GMTAPVOTSA-N 299.754 2.003 0 1 CEAF CC(C)(CO)[C@@H](O)c1nc2ccc(Br)cc2[nH]1 586903196 OCTJJVFSCJWFKI-JTQLQIEISA-N 299.168 2.377 0 1 CEAF FC(F)(F)c1nc(Cl)[nH]c2nc([C@H]3CCOC3)nc1-2 586911625 JSGLOGFNQPXTPW-BYPYZUCNSA-N 292.648 2.481 0 1 CEAF Nc1cnc(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)nc1 587252597 FLUGWHBRSUWICS-UHFFFAOYSA-N 283.188 2.159 0 1 CEAF O=C(Cc1nc2cnccc2[nH]1)OCc1ccccc1 587782482 LXIZPIUSEJJJHD-UHFFFAOYSA-N 267.288 2.244 0 1 CEAF N[C@H](c1ccsc1)c1nc2nc(Cl)c[nH]c-2n1 587024613 CVJJUSGTIDUUEX-SSDOTTSWSA-N 265.729 2.068 0 1 CEAF Nc1cc2nc(COc3ccc(F)cc3)[nH]c2cc1N 587169075 RZZKRZKHPKCPAB-UHFFFAOYSA-N 272.283 2.445 0 1 CEAF CCOCCOCc1nc2ccnc(Cl)c2[nH]1 587777807 CQNJAXMVVDRISW-UHFFFAOYSA-N 255.705 2.164 0 1 CEAF COC(=O)CC[C@H](N)c1nc2ccc(C)c(C)c2[nH]1 587259256 HZJSBGDLBRTRSH-JTQLQIEISA-N 261.325 2.133 0 1 CEAF Cc1c(F)ccc2c1[C@@]1(NCC2)[C@H]2C=C[C@H]1C[C@H]2C(=O)O 962090276 IBQJHPNQXUTABO-LKQDWFRTSA-N 287.334 2.382 0 1 CEAF CON1c2ccccc2C(=O)[C@@]12CN=C(SC)S2 15203372 NWXCYTLRPXQKOZ-LBPRGKRZSA-N 280.374 2.413 0 1 CEAF CC[C@@H](C)NC(=O)[C@@H]1CCC(=O)N1Cc1ccc(F)cc1 220937 NRBKDHAIUJRTHV-RISCZKNCSA-N 292.354 2.231 0 1 CEAF COc1cccc([C@@]23CCN(C)[C@@H](C[C@H](O)C2)C3)c1OC 1656900 ZBYQTHSAVDOACD-GDZNZVCISA-N 291.391 2.191 0 1 CEAF COn1ccc2c(c1=O)[C@@H]1[C@H](C)C[C@H](C)C[C@H]1[C@H](C)O2 2356325249 NIMOIRGMTUCKDU-XJBAAKRRSA-N 277.364 2.453 0 1 CEAF C[C@]12CO[C@@](C)(C[C@H](S(=O)(=O)c3ccccc3)C1)O2 103108826 GOIBHWFIEDHFHI-MGPQQGTHSA-N 282.361 2.144 0 1 CEAF Cc1ccc(CN2CC[C@@]2(C)C(=O)NC(C)C)cc1 61929088 KJNCLBXZUKZPJP-INIZCTEOSA-N 260.381 2.484 0 3 CEAF O=c1cc([C@H]2CCN[C@@H](Cc3cccc(F)c3)C2)o[nH]1 114144282 GQBSOTILFRHBGN-AAEUAGOBSA-N 276.311 2.185 0 1 CEAF CCCCc1cccc(Nc2cc(=O)[nH]c(=O)[nH]2)c1 29486590 VEXWFBBIOVSMQZ-UHFFFAOYSA-N 259.309 2.149 0 1 CEAF O=C(C=Cc1ccc(O)cc1)OC[C@@H]1CCN2CCC[C@@H]12 2356678417 FQVNMXZPGWLUFZ-HOCLYGCPSA-N 287.359 2.433 0 1 CEAF C[C@@H]1CCCC=CCC[C@H](O)CC[C@@H](O)C=CC(=O)O1 2356701089 UAWWEDXWNRUZCZ-QLFBSQMISA-N 282.380 2.497 0 1 CEAF COC(=O)N1N=C(c2ccccc2)NN=C1c1ccccc1 71257156 GOHKMQXLMNGGDY-UHFFFAOYSA-N 294.314 2.382 0 1 CEAF CCN1CCN(c2ncc(C)c(N[C@H](C)C(C)C)n2)CC1 82202018 KLAOGCZNJYYYOK-CQSZACIVSA-N 291.443 2.383 0 1 CEAF C[C@@]1(CO)CCC[C@@]23CO[C@H]4OCC(=CC[C@@H]12)[C@H]43 238777184 VNQZAZXRYYZGBO-VYDRJRHOSA-N 250.338 2.104 0 1 CEAF c1ccc(NCc2cc(OC[C@@H]3CCN3)on2)cc1 95552850 SQFJKFLBIZIIDQ-LBPRGKRZSA-N 259.309 2.027 0 1 CEAF C/C=C1\C[C@H]2[C@H](OC)Nc3ccccc3C(=O)N2C1 238780867 GXZMUPRZQIWFJW-POIIIUBBSA-N 258.321 2.245 0 1 CEAF NC(=O)Nc1ccc(-c2nc3c(O)cccc3[nH]2)cc1 587243478 MNFFAYUZAYPODA-UHFFFAOYSA-N 268.276 2.426 0 1 CEAF O=C(O)c1cc(-c2cc3c4c(cccc4n2)CC3)[nH]n1 587213422 ZZJLMCWZOXBIQT-UHFFFAOYSA-N 265.272 2.422 0 1 CEAF NC(=O)Nc1cccc(-c2nc3ccc(C(=O)O)cc3[nH]2)c1 587242123 NERDUWMSPZHILT-UHFFFAOYSA-N 296.286 2.419 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCNCC1)O2 587402207 VVTOOOIEGMKFHE-HNNXBMFYSA-N 260.337 2.055 0 1 CEAF Cc1cc(O)n(-c2n[nH]c(-c3ccccc3F)n2)c1O 587944537 BQVOITCFEDSRTA-UHFFFAOYSA-N 274.255 2.121 0 1 CEAF O=C1C[C@@]2(CCc3nc4cccc5c4c(c3C2)CC5)CN1 587213272 YYIUSCJMCBCCQW-SFHVURJKSA-N 278.355 2.328 0 1 CEAF CC(C)(C)C(=O)O[C@H]1C=C[C@@H](O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]21 5713613 LLYGSSQSUJPRLF-OKDXSUHISA-N 262.349 2.313 0 1 CEAF O=C(NC(C1CC1)C1CC1)OCCCc1c[nH]cn1 13490984 JSBRDBGYQNHTTK-UHFFFAOYSA-N 263.341 2.257 0 1 CEAF COC(=O)/C=C\c1cccc(C(F)(F)P(=O)(O)O)c1 13649141 JRHCNOUBCLPBSJ-WAYWQWQTSA-N 292.174 2.100 0 1 CEAF CC1(C)[C@H](O)CC[C@@]2(C)[C@@H]3COC(=O)C3=CC[C@@H]12 14449458 BXRHNOVSIVSFJG-ZAZJYDDPSA-N 250.338 2.293 0 1 CEAF endogenous,in-man Cc1cc(Cl)ccc1N1C(=O)CON(C)C1=S 3151 LLGFHXULHCRAQT-UHFFFAOYSA-N 270.741 2.143 0 1 CEAF Cc1cc(NCc2ccc(F)cc2)n2cnnc2n1 6742908 YPYXOZACKQKOQJ-UHFFFAOYSA-N 257.272 2.184 0 1 CEAF CC(=O)Nc1ccc([C@H]2N[C@H](C(=O)O)CC[C@@H]2C)cc1 7992013 ROKAEAVGHPIHCA-HERUPUMHSA-N 276.336 2.159 0 1 CEAF CC(=O)NCC[C@@H]1CCCc2cc3c(cc21)OCCO3 26014797 KBZDKGYYUHQRTH-LBPRGKRZSA-N 275.348 2.404 0 1 CEAF C/C(=C\CC/C(=C/CC/C(C)=C/CO)CO)CO 219243673 MOFGXPKHCUZJEB-TVVOFDSQSA-N 254.370 2.343 0 1 CEAF COC(=O)Nc1ccc2occ(CCNC(C)=O)c2c1 40833619 ZINMQJVLELNGRZ-UHFFFAOYSA-N 276.292 2.290 0 1 CEAF Cc1ccccc1-c1nc(C(=O)N2CCC[C@H]2CO)co1 82072824 GIKLLRKUYIQVRY-LBPRGKRZSA-N 286.331 2.247 0 1 CEAF CCOC(=O)c1cc2cc(-c3cncnc3)ccc2oc1=O 45339161 BXXQGXXJEZGZES-UHFFFAOYSA-N 296.282 2.427 0 1 CEAF CC[C@H](C)[C@@H](CC)C(=O)Nc1ccc(S(N)(=O)=O)cc1 49046630 JOIUUNDRSZOUJF-GXFFZTMASA-N 298.408 2.345 0 1 CEAF O=C1CC(=O)[N+](Cc2cccc(Cl)c2)=C2SC=CN12 43649391 OPCMSALQTNQXAT-UHFFFAOYSA-N 293.755 2.185 0 1 CEAF CCc1cnc(Nc2ccc([C@H]3CNCCO3)cc2)nc1 149957830 VMDDNVZFBSVVOR-OAHLLOKOSA-N 284.363 2.444 0 1 CEAF C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](O)[C@H](C)[C@H]3C[C@@H]21 238734213 AHCOWDNJRPLKNF-SBOCVRRWSA-N 252.354 2.371 0 1 CEAF O=c1onc2n1-c1ccccc1S[C@]2(O)c1ccccc1 653887945 DAEFTCQAVLRMJN-OAHLLOKOSA-N 298.323 2.125 0 1 CEAF N=c1nc(O)c(-c2nc3cc(Cl)cc(Cl)c3[nH]2)c[nH]1 587253192 CZDGKJKNQPSDAC-UHFFFAOYSA-N 296.117 2.445 0 1 CEAF CCCc1c(O)ccc2c1O[C@H](c1nncn1C)CC2=O 587471812 VLNNITCPLLOTKC-ZDUSSCGKSA-N 287.319 2.180 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(c1cncnc1C)[C@@H](C2)C3=O 587436132 LZAJVIRZASDZJQ-YVEFUNNKSA-N 296.326 2.456 0 1 CEAF Oc1nccc2nc([C@@H]3C[C@H](O)c4ccccc43)[nH]c12 586900264 BBXVASMKCOEJDU-PWSUYJOCSA-N 267.288 2.233 0 1 CEAF CCCc1c(O)ccc2c1O[C@]1(CCNC[C@@H]1F)CC2=O 587472470 RGGRVJPKXLNDME-GOEBONIOSA-N 293.338 2.380 0 1 CEAF CC1=C[C@H]2O[C@@]3(CO)C[C@@H](O)C[C@@]3(C)[C@@]2(C)CC1 13371333 LRGJZQCUGTZKGE-AIEDFZFUSA-N 252.354 2.024 0 1 CEAF endogenous,in-man O=C1c2ccccc2O[C@@H](c2ccccc2O)[C@H]1O 13776554 ZSKSUQDBPCUYTH-GJZGRUSLSA-N 256.257 2.070 0 1 CEAF O=C(O)COc1c(C(=O)O)sc2ccsc12 14954956 NKECHPAVCSAKJY-UHFFFAOYSA-N 258.276 2.124 0 1 CEAF CN1C(=O)CC(c2ccccc2)(c2ccccc2)C1=O 27868640 XAGDDMXCFDTALW-UHFFFAOYSA-N 265.312 2.361 0 1 CEAF COC(=O)[C@H](c1ccc(Cl)cc1)[C@@H]1CCCN1 29476529 PNQATGDUZVMRRR-NWDGAFQWSA-N 253.729 2.349 0 1 CEAF CC(C)[C@]1(O)CC[C@]2(C)CCC[C@](C)(O)[C@H](O)[C@@H]21 2356471682 VZFZTNQVDXDENW-AIEDFZFUSA-N 256.386 2.086 0 1 CEAF CO[C@@H]1O[C@]2(O)CCC3=C[C@H](O)C[C@H](C)[C@]3(C)[C@H]2[C@@H]1C 2356533978 VNYFBYDPZXXVGG-ZTRZPAETSA-N 282.380 2.057 0 1 CEAF Cc1cccc([C@@H]2C[C@H](O)[C@@H](O)[C@@H]2NCC2CCCC2)c1 2356731104 ZTFVVFFRWKVQLI-WNRNVDISSA-N 289.419 2.353 0 1 CEAF CC[C@H](C)CC(=O)CCCC[C@H](O)C1=C(C)[C@H](O)OC1=O 2356789897 DVWRMCXUGNGXJU-VZJVUDMVSA-N 298.379 2.105 0 1 CEAF CC(=O)CC[C@@H]1[C@@H]([C@]2(CO)CCC(=O)O2)CC1(C)C 2356801809 QVJHPTTVYPQBKO-TYNCELHUSA-N 268.353 2.086 0 1 CEAF N[C]1SC=CN1CC(=O)c1ccc(Cl)cc1 2356834927 QXVSEZJIGDBXDV-UHFFFAOYSA-N 253.734 2.448 0 1 CEAF OCCc1ccccc1Nc1nc(Cl)nc(Cl)n1 72123516 LMPQRYXIMQDJIS-UHFFFAOYSA-N 285.134 2.457 0 1 CEAF CCCCNC(=O)Cn1ncc2c(=O)oc3ccccc3c21 34864876 ZQKVRCYWOOYMAQ-UHFFFAOYSA-N 299.330 2.059 0 1 CEAF CN(C)C(=O)CC(=O)NCc1c(Cl)cccc1Cl 45315048 JJDCCQPGYTYCRI-UHFFFAOYSA-N 289.162 2.088 0 1 CEAF COc1ncc(-c2cnc3nc(N)nc(C)c3c2)cc1F 299834907 VVGFOQLZSIGVJU-UHFFFAOYSA-N 285.282 2.125 0 1 CEAF CC1=C[C@]2(C(C)(C)O)C[C@]3(OC2=O)[C@@H](C)CC[C@@H]13 299839976 UHWGHSHQYHMIOP-GVARAGBVSA-N 250.338 2.435 0 1 CEAF Cc1ccc(N2NC(Br)=C[C@@H]2C(=O)O)cc1 957560884 BVTNOVRATSYWTK-SECBINFHSA-N 283.125 2.009 0 1 CEAF Cc1oncc1[C@]1(C)NCCc2ccc(C(=O)N(C)C)cc21 962925564 NTGGIEUUBMIOQO-QGZVFWFLSA-N 299.374 2.094 0 1 CEAF Nc1nc(Cl)c([C@@H]2NCCc3ccc(O)cc32)s1 963343857 XQIUITDSNZGIIL-SECBINFHSA-N 281.768 2.319 0 1 CEAF CC(=O)c1cn(C)c(=O)c2ccc(-c3ncco3)cc12 1857756183 NPJNEWILAVWXJO-UHFFFAOYSA-N 268.272 2.396 0 1 CEAF COC(=O)[C@@H](c1ccccc1OC)[C@H]1CCCCN1 13747256 WTAVBYHGJYGHET-OCCSQVGLSA-N 263.337 2.094 0 1 CEAF CCNC(=O)NCCc1coc2ccc(OC)cc12 13781745 FJABFEXHCRHOTN-UHFFFAOYSA-N 262.309 2.303 0 1 CEAF OC[C@H]1C[C@@H]2C[C@@H]1C[C@@H]2n1cnc2c(Cl)ncnc21 169344565 YLILFFRSLIZQTA-RGOKHQFPSA-N 278.743 2.059 0 1 CEAF Oc1cccc(-n2nnc3cnc(-c4ccoc4)nc32)c1 1857590648 OBZXDSCYPNXFNY-UHFFFAOYSA-N 279.259 2.176 0 1 CEAF CCc1c(O)c(=O)ccn1Cc1cc2ccccc2oc1=O 1857604450 GKMUTBNWUXPKPV-UHFFFAOYSA-N 297.310 2.271 0 1 CEAF CN(C)c1nc2sc3c(c2c(=O)o1)CCCC3 1857076 HACNIXBBFNHNEM-UHFFFAOYSA-N 250.323 2.194 0 1 CEAF O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1c1ccc2c(c1)CCC2 3913060 OIGLKLBQKFGQRG-XRGAULLZSA-N 279.339 2.487 0 1 CEAF CCOc1ccccc1C(=O)OC1CCN(C)CC1 29319517 AEXLPYQKLGIXLV-UHFFFAOYSA-N 263.337 2.336 0 1 CEAF COc1ccc(C=CNC(=O)c2cccnc2)cc1 2356393267 FJXRIIFXHCEGGF-UHFFFAOYSA-N 254.289 2.491 0 1 CEAF Nc1nc(-c2ccco2)cn2nc(-c3ccco3)nc12 28523267 IKTAYEFZEQOLFT-UHFFFAOYSA-N 267.248 2.227 0 1 CEAF COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCC4)cc1 103896330 QYULSCWORPWUBX-UHFFFAOYSA-N 281.315 2.187 0 3 CEAF CS(=O)(=O)Nc1ccccc1-c1ccc2nccn2c1 61928242 ZVQJSYLIQCVVQQ-UHFFFAOYSA-N 287.344 2.373 0 3 CEAF CN(C)CC[C@@H]1CN(C)C(=O)c2cc3ccccc3nc2O1 26290387 NHSIJNFKRXLXHL-CYBMUJFWSA-N 299.374 2.020 0 1 CEAF O=C1NN=C[C@H]2c3cc(OCc4ccccc4)ccc3N[C@@H]12 28820165 RJZNWBRMWNTBEA-GOEBONIOSA-N 293.326 2.259 0 1 CEAF CCCCNC(=O)N1OC[C@H]2COc3ccccc3[C@@H]21 62225470 ZSCYFUTWSIRJTN-BXUZGUMPSA-N 276.336 2.493 0 1 CEAF CC[C@H](C)CC(=O)CCCC[C@@H](O)C1=C(C)[C@H](O)OC1=O 2356789896 DVWRMCXUGNGXJU-PSOPSSQASA-N 298.379 2.105 0 1 CEAF CCC(CC)Nc1nc(N2CCN(C)CC2)ncc1C 82201694 OUASKDBKTBHSMT-UHFFFAOYSA-N 277.416 2.137 0 1 CEAF N[C@@H](Cc1cccc(-c2cccc(C(=O)O)c2)c1)C(=O)O 45352355 MWBSOXIHLRVCIK-AWEZNQCLSA-N 285.299 2.006 0 1 CEAF Cc1cc(O)cc(=O)n1-c1cc(F)c(F)c(F)c1 198613897 VCTGJDRYWRRRPY-UHFFFAOYSA-N 255.195 2.269 0 3 CEAF CCc1ccc(CCCOC(=O)[C@@H](O)CC)cc1 95578018 ULLUHZBTBFKYMH-AWEZNQCLSA-N 250.338 2.496 0 1 CEAF CCc1cccc(CCCOC(=O)[C@@H](O)CC)c1 95578623 ZOLDYKAZWTWWAN-AWEZNQCLSA-N 250.338 2.496 0 1 CEAF Nc1c(-c2ccc(Cl)cc2)n[nH]c1-c1nnco1 653726431 FDFAALLGGSLFDK-UHFFFAOYSA-N 261.672 2.362 0 1 CEAF Cc1cc2c(O)nc(O)nc2nc1Cc1ccccc1 587560499 CQDKHHWKGBFUHL-UHFFFAOYSA-N 267.288 2.335 0 1 CEAF COc1c(F)ccc(-c2nc3cc(N)c(N)cc3[nH]2)c1N 587133526 RNXRDINOOBNOFV-UHFFFAOYSA-N 287.298 2.124 0 1 CEAF COC(=O)c1ccc2nc(/C=C/c3ccc(N)cc3)[nH]c2n1 587251463 FFHRCPPTSCKVHV-RUDMXATFSA-N 294.314 2.497 0 1 CEAF CCOC(=O)Cc1nc2ccc(OC(C)C)cc2[nH]1 587777604 UCDQTJLCTOLDRN-UHFFFAOYSA-N 262.309 2.456 0 1 CEAF COc1cc2c3c(c1)O[C@H](C(C)(C)CN(C)C)[C@@H](C2)C3=O 587429196 OWNUIIOYFBZKCL-LRDDRELGSA-N 289.375 2.399 0 1 CEAF CC(C)c1nn(C)c2c1[C@]1(CCCC[C@H]1N(C)C)NCC2 962918376 IPEWISGAQZUYEB-RHSMWYFYSA-N 290.455 2.389 0 1 CEAF Cc1cc2c(cc1F)[C@@](C)([C@@H](C)n1cncn1)NCC2 962381448 YFTAHOZUIPKFAX-IAQYHMDHSA-N 274.343 2.348 0 1 CEAF Cc1ccnc2c1CCN[C@@H]2c1cnn(-c2ccccn2)c1 963071390 RQENJCLOOURENO-MRXNPFEDSA-N 291.358 2.206 0 1 CEAF CC(C)(C)N1C[C@@H]2C[C@H](C1)C21NCCc2ccc(O)cc21 963328195 DSCUIBFYYKTYRZ-UUVAVEHKSA-N 286.419 2.483 0 1 CEAF CC[C@]12CCCC(=O)N1[C@H](CO)[C@H](c1ccccc1)O2 5809989 ATCFHZPGPVLBLS-KBMXLJTQSA-N 275.348 2.238 0 1 CEAF CC1=C[C@@H]2O[C@@]3(CO)C[C@@H](O)C[C@@]3(C)[C@]2(C)CC1 13371330 LRGJZQCUGTZKGE-SBJFKYEJSA-N 252.354 2.024 0 1 CEAF in-man CC1=CC2=N[C@H]3CCN(C)CCC[C@@]24[C@H](CC(=O)[C@@H]34)C1 169648150 NZKBZKCUTLIPCD-WRFANHODSA-N 272.392 2.467 0 1 CEAF COc1ccnc2c1C(=O)c1nccc3ccnc-2c13 27103070 CGMJZZIYLGQIJU-UHFFFAOYSA-N 263.256 2.245 0 1 CEAF CC1(C)O[C@]2(C)CC[C@@H]1C[C@H]1[C@@](C)(O)CC[C@@]12O 2356411060 XNABOVWXFKMYBK-ZVJHWVFESA-N 254.370 2.246 0 1 CEAF CC1(C)CC(=O)C[C@@]2(C)[C@@H](CO)[C@@](C)(O)CC[C@H]12 2356411682 WNWZLODAMGFTNM-GBOPCIDUSA-N 254.370 2.151 0 1 CEAF C[C@H]1[C@@H](O)O[C@H]2O[C@]3(C)CC[C@@H]4[C@H](C)CC[C@@H]1[C@@]24O3 100042785 JQGOBHOUYKYFPD-GSFVOJMSSA-N 268.353 2.255 0 1 CEAF biogenic,in-vitro O=C([C@H]1C[C@H]1c1ccccc1)N1CCN(C2CC2)CC1 113831640 UQVFZMMDIVHCRR-HOTGVXAUSA-N 270.376 2.097 0 1 CEAF Cc1c(N2CCOCC2)oc(-c2ccccc2)cc1=O 101075178 MQENBEDBGPLYDQ-UHFFFAOYSA-N 271.316 2.452 0 1 CEAF CS(=O)(=O)Nc1cccc2c1CCC[C@H]2c1ncc[nH]1 29046387 KATMPNHRKCPFCF-GFCCVEGCSA-N 291.376 2.249 0 1 CEAF c1ccc(-c2cn[nH]c2Nc2nncc3cncn23)cc1 29414695 GTOCLNJNEMAXNB-UHFFFAOYSA-N 277.291 2.258 0 1 CEAF CCn1nc(C)c2nc(Cc3ccccc3)[nH]c(=O)c21 28085516 GKVZKWIOOOKNMO-UHFFFAOYSA-N 268.320 2.039 0 1 CEAF Cc1cc(Nc2cccc(F)c2F)n2ncnc2n1 40834125 JVBOIHORQVKKRC-UHFFFAOYSA-N 261.235 2.455 0 1 CEAF O=C(NC[C@@H]1CC2CCN1CC2)c1ccc(F)cc1 84709326 BKWWBTVYMGVNJK-AWEZNQCLSA-N 262.328 2.040 0 1 CEAF CC[C@@H](C)Nc1nc(N2CCCN(C)CC2)ncc1C 82201749 SFBGFPYTWLRCIM-CYBMUJFWSA-N 277.416 2.137 0 1 CEAF Cc1ccc(C)c2[nH]c(-c3nn(C)c(O)c3F)nc12 587154265 AXBXSCFRIDUZKP-UHFFFAOYSA-N 260.272 2.425 0 1 CEAF N=c1nc(O)c(-c2nc3cc(Cl)c(Cl)cc3[nH]2)c[nH]1 587253311 GURZWUKZWPXLOM-UHFFFAOYSA-N 296.117 2.445 0 1 CEAF COc1cc2c3c(c1)O[C@]1(C(=O)C[C@H](C)[C@@H]1C)[C@@H](C2)C3=O 587446856 GZEWSVBUSIHHPU-HQNFXGKWSA-N 286.327 2.426 0 1 CEAF Cc1oc2c(c1-c1nc3c(N)ncnc3[nH]1)C(=O)CCC2 586903297 IIBYIJFSBWOUHU-UHFFFAOYSA-N 283.291 2.023 0 1 CEAF CN(C)c1ncccc1-c1nc2cc([C@@H](N)N=O)ccc2[nH]1 587196502 XUKHIHBPWJVDHG-ZDUSSCGKSA-N 296.334 2.415 0 1 CEAF COc1ccc(C=O)cc1-c1nc2cnc(Cl)[nH]c-2n1 587787868 RYSFPPVCZGIELQ-UHFFFAOYSA-N 288.694 2.446 0 1 CEAF CN[C@H](c1cccnc1)c1nc2cc(Cl)cnc2[nH]1 587220902 DJYNAFUUUSKPMN-LLVKDONJSA-N 273.727 2.315 0 1 CEAF CNc1cc(Cl)ccc1-c1nc2c[nH]c(=N)[nH]c-2n1 587066577 NPTCIJMHKLHYPN-UHFFFAOYSA-N 274.715 2.079 0 1 CEAF c1n[nH]c2cc3[nH]c(C4CC5(COC5)C4)nc3cc12 586915436 NDTMHBBLUAIKDI-UHFFFAOYSA-N 254.293 2.333 0 1 CEAF CCCN(CCC)[C@@H]1Cc2cccc3c2N(C1)C(=O)CO3 12356015 HTTOQWRXSYPSPD-CQSZACIVSA-N 288.391 2.459 0 1 CEAF Nc1cccn2cc(Cc3ccc(F)cc3)c(=O)nc12 169326952 MCYIXVBJKSYFIU-UHFFFAOYSA-N 269.279 2.007 0 1 CEAF O=c1cnc2cnc(Oc3ccccc3)nc2n1C1CC1 4238825 IRBPXDKTNNBJNH-UHFFFAOYSA-N 280.287 2.314 0 1 CEAF Cc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@H]3C2=O)cc1 101041935 XFTXGTMZGBLHQG-OXHZDVMGSA-N 253.301 2.307 0 1 CEAF CC(C)Cn1cnc2c(N)nc3ccc(N)cc3c21 28474495 BUDHYMBXURIFQW-UHFFFAOYSA-N 255.325 2.405 0 1 CEAF Cc1nc2ncnn2c2c1CCN2Cc1ccccc1F 28012579 IRICSAABTFWFMO-UHFFFAOYSA-N 283.310 2.135 0 1 CEAF CN1C(=O)C(=Cc2c[nH]c3ccccc23)N(C)C1=O 2356542570 WUQMPTDEQHJERM-UHFFFAOYSA-N 255.277 2.033 0 1 CEAF CC(C(=O)O)=C1C=C2C(C)(C)[C@@H]3C[C@H]3[C@]2(C)OC1=O 2356635163 UGRZHFFMGZAMRB-FCHSOHFDSA-N 262.305 2.305 0 1 CEAF O=C(N[C@H]1CNC1=O)OCc1ccc(-c2ccccc2)cc1 219494993 JXWQKNRFWGSDRZ-HNNXBMFYSA-N 296.326 2.078 0 1 CEAF COc1ccc2c3c1C[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2 36338470 JAIGPHGCKXAEOM-GLJUWKHASA-N 285.387 2.262 0 1 CEAF CN1CCN(c2nccc3c2[nH]c2ccccc23)CC1 28373206 WCGBYYXQLCTVMJ-UHFFFAOYSA-N 266.348 2.468 0 1 CEAF COc1c(O)c(C(C)=O)c(C)c2c1C=C[C@H](O)[C@@H]2C 1911583437 XUKWISSBYKVTOX-CPCISQLKSA-N 262.305 2.403 0 1 CEAF Fc1cccc(-c2cn([C@H]3CN4CCC3CC4)nn2)c1 220717852 TZWVPYLQJDFQHL-HNNXBMFYSA-N 272.327 2.351 0 1 CEAF COc1cc2c(cc1O)CN1CC[C@]23C=C[C@@H](OC)C[C@@H]13 238787350 LJYZWRHUXSEXAW-CSMYWGQOSA-N 287.359 2.201 0 1 CEAF CS(=O)(=O)/C=C/c1nc2cc(Cl)c(Cl)nc2[nH]1 586923516 OPAVFDVYMQYSPH-NSCUHMNNSA-N 292.147 2.280 0 1 CEAF Oc1ncnc2[nH]c([C@@H]3SCCc4sccc43)nc12 587036699 JZQDQDCEIONXMW-SECBINFHSA-N 290.373 2.499 0 1 CEAF COC(=O)[C@@H](C)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443304 NZHKEXIBQRAJIA-IJJSKAQYSA-N 290.315 2.010 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](C(C)(C)CN(C)C)O2 587387684 RTYGWFUDPLNIPS-CQSZACIVSA-N 276.380 2.499 0 1 CEAF Cc1cc2nc(C3=C(N)C(C)(C)OC3=O)[nH]c2cc1C 587255843 ZMUHBJOSZYMJPS-UHFFFAOYSA-N 271.320 2.185 0 1 CEAF C[C@@H](Oc1ccc(F)c(F)c1)c1nc2cnnc(O)c2[nH]1 587150166 KZJVNUFNMHIBFC-ZCFIWIBFSA-N 292.245 2.477 0 1 CEAF CC(=O)c1ccc2nc(C[S@@](=O)CC3CC3)[nH]c2c1 586958979 KTEGLJORZVVPTP-IBGZPJMESA-N 276.361 2.424 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@@H]1CCCCO1)O2 587412340 NHPFDEBHCIJDRO-UONOGXRCSA-N 261.321 2.480 0 1 CEAF COc1ccccc1[C@@H](NC(=O)OC(C)(C)C)[C@@H](N)N=O 957671154 BQTZQHPZJGIVPZ-NEPJUHHUSA-N 295.339 2.312 0 1 CEAF COC(=O)c1cc(O)c2c(c1)Cc1cccc(O)c1C2=O 13606526 VTHVBLVARLLTDT-UHFFFAOYSA-N 284.267 2.020 0 1 CEAF Cc1ccc(-c2c(C)[n+]([O-])c3c([n+]2[O-])CCCCC3)o1 2991361 QHPDLVQJKIVETO-UHFFFAOYSA-N 274.320 2.099 0 1 CEAF C[C@@]1(C(=O)O)[C@@H]2C=C[C@H](C2)[C@@H]1C(=O)NCc1ccccc1 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CC[C@@H]1OCCC[C@@H]1c1nc2cc(N)c(N)cc2[nH]1 586914019 SYWDRHRDSHQZMS-SDBXPKJASA-N 260.341 2.400 0 1 CEAF Cc1nc(Br)sc1-c1nc2ncc[nH]c-2n1 587011982 UGJZNHXWEQDGPZ-UHFFFAOYSA-N 296.153 2.499 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccnc(N(C)C)n1)O2 587387707 SHVMPOCRQXXPPE-CQSZACIVSA-N 298.346 2.140 0 1 CEAF COC(=O)C[C@H](C)Cc1nc2cc(OC)c(F)cc2[nH]1 587785068 KREJPRQYJUADMW-MRVPVSSYSA-N 280.299 2.452 0 1 CEAF CCOc1ccccc1OCc1nc2ncc[nH]c-2n1 587781319 SWHXDJCLBQSQKU-UHFFFAOYSA-N 270.292 2.282 0 1 CEAF Cc1cccc(NC(=O)Cc2nc3c(N)ccnc3[nH]2)c1C 587239191 LIVPPAMOJIURGS-UHFFFAOYSA-N 295.346 2.338 0 1 CEAF Cn1ccc(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)n1 587875830 NTKYNSDEPZVZFD-UHFFFAOYSA-N 284.250 2.217 0 1 CEAF c1ccn2c3c(nc2c1)CCN[C@]31CCN[C@@H]2CCCC[C@H]21 962988772 YQRVKGGMEHBRLG-LBTNJELSSA-N 296.418 2.227 0 1 CEAF O=C(O)C[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O 1772584668 BFKIYQUSVKQSKK-AWEZNQCLSA-N 294.310 2.319 0 1 CEAF COc1c(O)ccc2c1C[C@@H](O)[C@H](c1ccccc1)O2 14806074 BQYONOUCWQJRTQ-HIFRSBDPSA-N 272.300 2.438 0 1 CEAF COc1ccc(C[C@]2(C)SC(=O)[C@@H](C)C2=O)cc1 169717854 CLENEMPRIVEYEZ-XPTSAGLGSA-N 264.346 2.475 0 1 CEAF c1cncc(-c2cc3c(-c4ccn[nH]4)n[nH]c3cn2)c1 205247683 AFSXQYYEFSIXHH-UHFFFAOYSA-N 262.276 2.410 0 1 CEAF Cc1cccc(CN2CCn3cc(O)c(=O)cc3C2)c1C 1857615624 PUYUJSHHBWWWRE-UHFFFAOYSA-N 284.359 2.187 0 1 CEAF CC(C)N1C(=O)CC[C@H]1C(=O)N[C@H]1CCCC[C@H]1C 4676482 JOUSYBWKVLWJFL-AGIUHOORSA-N 266.385 2.081 0 1 CEAF Cc1cc(CNC(=O)[C@@H](C)Cc2ccccc2)nn1C 7992678 VEZBZWYIGRSTOL-LBPRGKRZSA-N 271.364 2.224 0 3 CEAF COc1cc(-c2nc3cc[nH]cc-3n2)ccc1[S@@](C)=O 100970286 MOXAVLDLRZCWKD-FQEVSTJZSA-N 287.344 2.323 0 1 CEAF COc1ccccc1[C@H]1C2=C(O)CCCC2=Nc2nnnn21 103551570 YIDTWHDCGLLZIQ-AWEZNQCLSA-N 297.318 2.353 0 1 CEAF CNc1nc2sc(SC)nc2c2c1ncn2C 34563254 YFOQLWYTRVQHIZ-UHFFFAOYSA-N 265.367 2.342 0 1 CEAF Cc1cc(O)c([C@H](C)C=C[C@H](O)C(C)(C)O)cc1O 2356500767 BJFUKZRDSLCCDK-OTYXRUKQSA-N 266.337 2.198 0 1 CEAF CCNC(=O)[C@@H]1CCCN(C(=O)Cc2cccs2)CC1 61896325 XEUIWXBKZZBBQG-GFCCVEGCSA-N 294.420 2.055 0 3 CEAF CCO[C@H]1CC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587442606 MBSJBDARJUMLDQ-PVXIVEMSSA-N 274.316 2.380 0 1 CEAF CCOC(=O)[C@]1(CC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587441978 NHCSBLDMBBPHPE-BDJLRTHQSA-N 290.315 2.155 0 1 CEAF CC[C@]1(CC(=O)OC)CC(=O)c2cc(C)cc(N)c2O1 587399590 LTXOPYTZCCMHNX-OAHLLOKOSA-N 277.320 2.254 0 1 CEAF N[C@@H]1CC[C@H](c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)C1 587246017 BBNZAXRTROORGM-NKWVEPMBSA-N 281.262 2.479 0 1 CEAF COC(=O)c1cc([C@H]2NCCc3c(C)ccnc32)co1 963090991 SXPLEFKESQKEGH-CYBMUJFWSA-N 272.304 2.005 0 1 CEAF Cc1cccc2oc(=O)c3c(c12)O[C@@H](C(C)(C)O)C3 14559616 RDEATVPFQZWYRR-LLVKDONJSA-N 260.289 2.176 0 1 CEAF COc1cc2c3c(c1O)C1(CCC(O)CC1)C[C@H]3NCC2 14618480 PPRCPJNOUHNSOE-VMBJYNEYSA-N 289.375 2.164 0 1 CEAF CC1=C[C@@H]2[C@H](C=C1)S(=O)(=O)[N@@]1C[C@]21c1ccccc1 1857624294 UPHYXNAFEYWKJC-UGUYLWEFSA-N 273.357 2.042 0 1 CEAF CCCN(CCC)[C@@H]1Cc2ccc(CO)c(O)c2C1 26170165 GFZMAAGDUITGDV-CQSZACIVSA-N 263.381 2.474 0 1 CEAF OCCc1ccc2c(c1)[C@H](O)c1ccccc1CO2 39207933 UBGSCMQXCSRDGH-MRXNPFEDSA-N 256.301 2.196 0 1 CEAF CC(C)=CCCC(C)=C[C@@H](O)C=C(CO)CCO 2356389847 JTBNZIAFHYRYHZ-OAHLLOKOSA-N 254.370 2.341 0 1 CEAF CC(=O)N1CC[C@@H]2COC(=O)N2c2cc(C)ccc2C1 2356290232 MJSBSKZABNDYDM-CYBMUJFWSA-N 274.320 2.072 0 1 CEAF N[C@H]1CSCON2CCc3c([nH]c4ccccc34)[C@H]12 26974300 SFAMFXNCPDEYGA-FZMZJTMJSA-N 275.377 2.030 0 1 CEAF CCN(CC)CC[C@@H]1CN(C)C(=S)c2cccnc2O1 26271454 MWGQRUIDZMAPNQ-GFCCVEGCSA-N 293.436 2.182 0 1 CEAF Cc1cccc(C(=O)Nc2nc(=O)c3ccccc3n2C)c1 27103100 UGSATJBSSJDXAR-UHFFFAOYSA-N 293.326 2.494 0 1 CEAF O=C1CCC[C@]23C[C@]24CCCN2CCCC(=CN13)[C@@H]24 2356543091 DVPPDOSWXOFLPJ-PMPSAXMXSA-N 258.365 2.284 0 1 CEAF CCC(=O)N1CCCN(C(=O)c2ccccc2)CCC1 73294265 YGONGUIEAJTAEL-UHFFFAOYSA-N 274.364 2.161 0 1 CEAF CC1(C)C=C(C(=O)NCc2ccccc2)C(C)(C)N1 33611328 PDCYKGVXNHQEGG-UHFFFAOYSA-N 258.365 2.390 0 1 CEAF NC(=S)N1N=C(c2ccccc2)C[C@H]1c1ccncc1 72174858 JFUHBVOARWDKKJ-AWEZNQCLSA-N 282.372 2.476 0 1 CEAF Cc1nc(N)nc(N)c1Oc1cccc(Cl)c1 45334508 TVZMVSXLAQMECY-UHFFFAOYSA-N 250.689 2.395 0 1 CEAF O=c1[nH]c2ccc(CN3CCCC3)cc2n2cccc12 42922094 PCWMEZNUFYUIRN-UHFFFAOYSA-N 267.332 2.377 0 1 CEAF CCc1ccc(C(=O)n2c(=O)oc3ccccc3c2=O)cc1 84711224 XSTFUKGZZKBPLL-UHFFFAOYSA-N 295.294 2.206 0 1 CEAF CCCCCNC1=N/C(=C\c2c[nH]c3ncccc23)C(=O)N1 40425132 BBTZDIBKOZDFKN-LCYFTJDESA-N 297.362 2.169 0 1 CEAF On1ncc2cc(CCc3noc(=S)[nH]3)ccc21 148065648 HNEVPFXTJKRBLA-UHFFFAOYSA-N 262.294 2.104 0 1 CEAF N[C@H]1CCc2cccc(-c3ccnc(F)c3)c2CC1=O 473084894 UPYOSACWGVHPOY-AWEZNQCLSA-N 270.307 2.273 0 1 CEAF Oc1ncnc2[nH]c(-c3ccc(Cl)c(Cl)n3)nc12 587084413 LZFLUJMZQNPXRD-UHFFFAOYSA-N 282.090 2.427 0 1 CEAF C[C@H](F)[C@@H](N)c1nc2ccnc(Br)c2[nH]1 587124786 PBOZDDFGFNTBLR-UJURSFKZSA-N 273.109 2.078 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ncc(F)cn1)O2 587386274 JACSZMGDDVDOEM-HNNXBMFYSA-N 287.294 2.387 0 1 CEAF CNC(=O)[C@H]1C[C@@H]1c1nc2cc(Cl)cc(C)c2[nH]1 587235540 OEPRDXWKERQAJN-IUCAKERBSA-N 263.728 2.374 0 1 CEAF Cc1ccc([C@H]2NCCc3ccc(F)c(C)c32)nn1 962299629 OZIYINJECMXQSP-OAHLLOKOSA-N 257.312 2.468 0 1 CEAF CCCC(=O)N1CCC[C@@]2(O)c3ccccc3N(C)[C@@H]12 1857620849 RLULRJMQTLSDSR-JKSUJKDBSA-N 274.364 2.073 0 1 CEAF O=C1Oc2c(O)cccc2[C@@H]2Oc3ccccc3C(=O)[C@@H]12 2356413377 AJBZYIAXPKDUAI-DOMZBBRYSA-N 282.251 2.244 0 1 CEAF COc1ccccc1-c1cncnc1-n1ccnc1 4239463 VGBITZYUTVOJFE-UHFFFAOYSA-N 252.277 2.338 0 1 CEAF Cc1cnc(CNc2cc(-c3c(C)noc3C)ncn2)cn1 4265237 MPWAXFDCWRITMQ-UHFFFAOYSA-N 296.334 2.459 0 1 CEAF CC[C@H](C)C1=C[C@H]2C(C(F)(F)F)=CC(=O)N[C@@H]2C=C1N 101109794 NGMUWXAXOBQUEN-QOSJWCAFSA-N 286.297 2.418 0 1 CEAF O=C(N/N=C/C1=Cc2ccccc2OC1)c1ccco1 54280136 TZXDVEKRFNIFOV-CXUHLZMHSA-N 268.272 2.471 0 1 CEAF CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@@H]1CNC 26946965 OCYYUEJRVUGFGH-GDBMZVCRSA-N 260.381 2.032 0 1 CEAF CNc1ncnc2c1ncn2Cc1cc(F)ccc1F 25965033 CHDUJZHFIFHEHP-UHFFFAOYSA-N 275.262 2.195 0 1 CEAF COc1cc(Cl)ccc1-c1nc2cnnc(O)c2[nH]1 34080461 ZNVYUFFGVDKWOC-UHFFFAOYSA-N 276.683 2.388 0 1 CEAF O=C1C[C@@]2(CO1)CSC(=S)N2c1ccc(F)cc1 71340468 WQNHEWLWFDFOGL-GFCCVEGCSA-N 283.349 2.350 0 1 CEAF Oc1nc2nonc2nc1NC12CC3CC(CC(C3)C1)C2 32172151 LGRZMEDYNRXSJE-UHFFFAOYSA-N 287.323 2.099 0 1 CEAF COc1ccc(C2=NO[C@H](c3noc(C)n3)C2)cc1F 42963894 ZRWBGDRAKBWCKO-LBPRGKRZSA-N 277.255 2.391 0 1 CEAF CN[C@H](C)c1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1 49113077 PGTMEVUZFLFYQD-LLVKDONJSA-N 294.358 2.405 0 1 CEAF CN(C1CCCC1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1 143214831 PURSWMXFVOGPMP-CYBMUJFWSA-N 285.395 2.411 0 1 CEAF N[C@@]1(c2nc3ccc4c(c3[nH]2)CCCC4)CCOC1 587248514 RPQSXGFNRFTAGD-HNNXBMFYSA-N 257.337 2.016 0 1 CEAF CC[C@@]1(C)C[C@@H]1c1nc2ccc(-n3cnnn3)cc2[nH]1 586892149 UNRVGNYPNIMUHY-YGRLFVJLSA-N 268.324 2.442 0 1 CEAF Nc1cc(-c2nc3c(O)ncnc3[nH]2)c2ccccc2c1 587252577 ZPWHEJMIMPQVIK-UHFFFAOYSA-N 277.287 2.461 0 1 CEAF CC(C)(SCc1nc2cnccc2[nH]1)C(=O)O 586959820 QIYXOXBOOKBORZ-UHFFFAOYSA-N 251.311 2.054 0 1 CEAF CS/C=C1/NC(=O)c2c(sc(C(=O)O)c2C)N1 958054837 JLPOLWFPYRKXPA-HYXAFXHYSA-N 270.335 2.072 0 1 CEAF N=C(N)c1ccc2cc(-c3ccc(C(=N)N)s3)[nH]c2c1 1772656350 VLPWKQRQOSWTBU-UHFFFAOYSA-N 283.360 2.465 0 1 CEAF COc1ccc2c(OCCn3ccnc3)cc(=O)oc2c1 13586716 ZEMZVLLWFHEIAM-UHFFFAOYSA-N 286.287 2.077 0 1 CEAF CN(C)c1nc2sc3c(c2c(=O)o1)CCSC3 13678157 WFMXQQDMHFVWSO-UHFFFAOYSA-N 268.363 2.105 0 1 CEAF O=C(O)[C@@H]1[C@@H](CO)[C@H](O)c2ccccc2[C@H]1c1ccccc1 17162911 RAESRZQFJCRAIX-QBPKDAKJSA-N 298.338 2.175 0 1 CEAF O=C(c1ccccc1)c1ccc2c(=O)cc(C(=O)O)[nH]c2c1 169314517 FINIESVOOXIFEA-UHFFFAOYSA-N 293.278 2.457 0 1 CEAF COc1ccc([C@@H]2C(=O)Oc3cc(O)ccc3C2=O)cc1 206808807 LLWZCAZIFHLNBC-AWEZNQCLSA-N 284.267 2.286 0 1 CEAF COc1ccc(CNC(=O)n2c(=O)oc3ccccc32)cc1 1857647104 JBXIZXPBQMWOPC-UHFFFAOYSA-N 298.298 2.361 0 1 CEAF COC(=O)[C@@H](c1ccccc1)[C@H]1CCCCN1N=O 5700950 QGSDAATWYASQKL-OLZOCXBDSA-N 262.309 2.479 0 1 CEAF CC(=O)OCC1=C[C@H](C=C(CO)C(=O)O)[C@@H](C(C)C)CC1 2356341080 FXUZDRZGBNXNEY-UKRRQHHQSA-N 296.363 2.161 0 1 CEAF Cc1cc(C)n(-c2nc3ccccc3c3nc(C)nn23)n1 3907021 MJZCLUABHQQMLA-UHFFFAOYSA-N 278.319 2.388 0 3 CEAF CC(C)NC(=O)N(C)c1ccnc(-c2ccncc2)n1 27986102 VHPZFZJUWCOGHB-UHFFFAOYSA-N 271.324 2.093 0 1 CEAF O=C(O)[C@H]1c2ccccc2[C@H](C(=O)O)c2ccccc21 102983043 PVMCPGUXDQYVHS-OKILXGFUSA-N 268.268 2.433 0 1 CEAF O=C(Nc1ccc([C@@H]2CNCCO2)cc1)c1ccc(O)cc1 117732004 BEDISQHEGSGZGM-INIZCTEOSA-N 298.342 2.305 0 1 CEAF CC1=C[C@@]2(O)O[C@@]3(CC2=C(C)CO)[C@@H](C)CC[C@@H]13 2356630148 DEZWKBHSCPUCDO-NZBPQXDJSA-N 250.338 2.149 0 1 CEAF CCN(CC)CCCCNCc1cc(C=O)ccn1 224333734 NHIASYVLWXWKDU-UHFFFAOYSA-N 263.385 2.106 0 1 CEAF O=C(/N=c1\[nH]cc(-c2ccccn2)[nH]1)c1ccccc1 96937859 ABZZQKBWOPVBLJ-UHFFFAOYSA-N 264.288 2.146 0 1 CEAF Nc1cc(C(=O)O)ccc1Cc1nc2ccccc2[nH]1 587249329 HQNZVFWSCHDABK-UHFFFAOYSA-N 267.288 2.434 0 1 CEAF FC(F)(F)OCc1nc2cc3c(cc2[nH]1)OCO3 587125046 OYVMYHOZYNMABN-UHFFFAOYSA-N 260.171 2.328 0 1 CEAF Nc1ccc(/C=C/c2nc3c(O)nc(S)nc3[nH]2)cc1 587251298 BJTLYKLZXBWHPS-ZZXKWVIFSA-N 285.332 2.100 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cncnc1)O2 587394418 GSUHFHLRPGKFGV-OAHLLOKOSA-N 269.304 2.248 0 1 CEAF COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2c[nH]c(=N)[nH]c-2n1 587928936 DZMNATYALWQJHM-QLJPJBMISA-N 295.346 2.171 0 1 CEAF N=c1ncc(-c2cccc(-c3nc4cnccc4[nH]3)c2)c[nH]1 587255030 VVYYANUOIKMCPC-UHFFFAOYSA-N 288.314 2.494 0 1 CEAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CO)N1 587829765 XZCBFAKKELBHMO-MADCSZMMSA-N 288.160 2.330 0 1 CEAF O=Cn1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656135 FYQDGBYXTWKTKM-UHFFFAOYSA-N 286.237 2.380 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cccnn1)O2 587396210 XWZTYRZAJOWIHR-OAHLLOKOSA-N 269.304 2.248 0 1 CEAF Cc1c([C@H]2c3c(cnn3C)CCN2C)ccnc1Cl 963954124 GXLQLFPBDPTRME-ZDUSSCGKSA-N 276.771 2.354 0 1 CEAF COc1cccc([C@H]2SCC(=O)N2CCCN(C)C)c1 13650872 SDZSLWCLYKIAEU-OAHLLOKOSA-N 294.420 2.221 0 1 CEAF Cn1c2c(c3ccccc31)CCN1OCC=C[C@@H](C(=O)O)[C@@H]21 5580049 DBJZOAREOSCFFY-CJNGLKHVSA-N 298.342 2.280 0 1 CEAF O=C1CC[C@@H](O)CCN1CCSc1ccccc1 15937238 BIKGYNDBIAVRBG-GFCCVEGCSA-N 265.378 2.152 0 3 CEAF CCOC(=O)c1c(OC)c(-c2ccccc2)c[nH]c1=O 169322529 RAZOSJMBSLHKQT-UHFFFAOYSA-N 273.288 2.227 0 1 CEAF COc1ccc2nc(CNc3ccc(C(=N)N)cc3)[nH]c2c1 1857592966 RZADLVZIZRFESU-UHFFFAOYSA-N 295.346 2.468 0 1 CEAF CN(C)C(=O)[C@@]1(C)CON=C1c1cccc(Cl)c1 772723 BWISRNPXXCWJPW-ZDUSSCGKSA-N 266.728 2.169 0 1 CEAF CC1(C)[C@@H]2CC[C@]3(C)[C@H]4CC[C@@]3(C(=O)O4)[C@H](O)[C@H]21 2356425369 KPVQRRRDECELMX-OCQFXGBFSA-N 250.338 2.125 0 1 CEAF C[C@@]12C(=O)N(c3ccccc3C(=O)O)C(=O)[C@@H]1[C@H]1C=C[C@H]2C1 102000133 YVSRNXBYRZALSN-SKKIUHIHSA-N 297.310 2.086 0 3 CEAF CCCc1nc(C)c2ccnc(Nc3cc[nH]n3)n12 29404083 LMXTWUFOMLOBDA-UHFFFAOYSA-N 256.313 2.457 0 1 CEAF CO[C@@H]1C2=C(C)C(=O)O[C@@H]2C[C@H]2CC[C@H](O)[C@H](C)[C@@]12C 34220444 OBOOZVIHEDVWHF-CXILWOGNSA-N 280.364 2.060 0 1 CEAF Nc1nc(-c2ccc3ccccc3n2)c(Cl)c(=O)[nH]1 29486505 BSZMIQSGOFLHKP-UHFFFAOYSA-N 272.695 2.221 0 1 CEAF CC1=CC[C@H]([C@](C)(O)C=C[C@H](O)C(C)(C)O)CC1 2356731929 LWZJOPWOCKMHSC-KCQAQPDRSA-N 254.370 2.172 0 1 CEAF CCCN1C(=O)CC[C@](CC)(c2ccncc2)C1=O 26579747 FDOHSFHXHVBARL-OAHLLOKOSA-N 260.337 2.288 0 1 CEAF Cc1cc2c(cc1O)[C@@H](C)[C@@H](O)C[C@H]2[C@H](C)CO 35050059 MGBUZVXHLLSUJN-OZWUEAAUSA-N 250.338 2.281 0 1 CEAF biogenic,in-vitro CC(C)N1CCC[C@@H]1c1nc2c(C(N)=O)cccc2[nH]1 40980644 AACMGYWBWGBZPF-GFCCVEGCSA-N 272.352 2.207 0 1 CEAF C[C@@H]1[C@@H](O)CC2=C(COC2=O)[C@H]2CC(C)(C)C[C@@H]21 1911584713 KNOABNDAXXNHHM-UKKREREHSA-N 250.338 2.293 0 1 CEAF CC1=C2C(=O)Nc3cc(Cl)ccc3[C@@H]2NC(=S)N1C 40423377 FVDWCCOGRAFJLD-NSHDSACASA-N 293.779 2.427 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(CCCCO)[C@@H](C2)C3=O 587448856 HCQLYUMAYGJSNI-LRDDRELGSA-N 276.332 2.364 0 1 CEAF COc1cc2c3c(c1)O[C@H](c1ccncc1N)[C@@H](C2)C3=O 587431198 CTOPMUDUGKFSPJ-MEDUHNTESA-N 282.299 2.161 0 1 CEAF FC(F)=C(C[C@H]1CCCN1)c1nc2ncc[nH]c-2n1 587087141 BKCFHAMCTAAVIP-SSDOTTSWSA-N 265.267 2.054 0 1 CEAF Cc1cc(-n2ncc3ccc(Cl)cc3c2=O)ncn1 587652215 AAIXCYQQPCILBQ-UHFFFAOYSA-N 272.695 2.138 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCOC[C@@H]1C)O2 587407625 DDYHBEYLARQSRV-BONVTDFDSA-N 261.321 2.338 0 1 CEAF CCOC(=O)c1ccc(-c2ccc(N(C)C)nn2)cc1 1857541284 BNTOKFWKBSQBMF-UHFFFAOYSA-N 271.320 2.386 0 1 CEAF CCOc1ccc2sc(S(C)(=O)=O)nc2c1 1772638225 NLLPOQXTBKBOEA-UHFFFAOYSA-N 257.336 2.099 0 1 CEAF CCOC(=O)Nc1ccc(C2=NNC(=O)C[C@H]2C)cc1 13587286 LLOHDKPSKQNASI-SECBINFHSA-N 275.308 2.115 0 1 CEAF CCCN1CC[C@@H]2c3c(cccc3C(N)=O)CC[C@H]21 13832348 JSZBRMZCAIJCKB-GXTWGEPZSA-N 258.365 2.300 0 1 CEAF CC(C)(O)[C@H](O)Cc1cc2cc3ccoc3cc2oc1=O 15150233 HDEALGPZFHUWMO-CQSZACIVSA-N 288.299 2.214 0 1 CEAF CSc1nc2nc3c(c-2c2[nH]ncn12)CC(C)(C)OC3 103941954 WFBBIXDFGJESNI-UHFFFAOYSA-N 289.364 2.130 0 3 CEAF Cc1cccc2c1C(=O)N(c1ccc(C(=O)O)c(O)c1)C2=O 58631509 SPKSOWKQTVDRTK-UHFFFAOYSA-N 297.266 2.199 0 1 CEAF in-vitro O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1c1ccc(Cl)cn1 103211113 GCAARCZEQAOVRS-WTTBSCSTSA-N 288.734 2.437 0 1 CEAF CC(C)[C@H]1SC(N[C@H]2C[C@@H]3CC[C@@H]2C3)=NC1=O 101347668 HSBAWYZAAMESPW-CHWFTXMASA-N 252.383 2.419 0 1 CEAF O=C1N[C@@H](Cc2c[nH]c3c(Cl)cccc23)CO1 28527456 BBQDWCCLENGHAZ-QMMMGPOBSA-N 250.685 2.472 0 1 CEAF CCCN(C)c1nc(Cc2c(F)cccc2F)cc(=O)[nH]1 28866041 FRYNVELCUHSOCK-UHFFFAOYSA-N 293.317 2.485 0 1 CEAF CCOC(=O)[C@]1(C)CCN1C(=O)c1cc(F)ccc1C 61928772 UZFZUKPQUQXTCG-HNNXBMFYSA-N 279.311 2.302 0 3 CEAF Cc1ccc(Sc2cnc3nc(N)nc(N)c3n2)cc1 28012090 SXCUTALBTSRVCZ-UHFFFAOYSA-N 284.348 2.044 0 1 CEAF CC1=NC(=O)C2(CCN(C[C@@H](C)c3ccccc3)CC2)N1 63856857 SSFMASMFDLGIMP-CYBMUJFWSA-N 285.391 2.173 0 1 CEAF CCCCc1ccc(C(=O)O[C@H](C)[C@H](C)O)nc1 2356859423 SUNALTYKQWMYGQ-WDEREUQCSA-N 251.326 2.350 0 1 CEAF CN(C)CCCn1c(=S)[nH]c2cc(F)c(F)cc2c1=O 146078457 YNVGRFHYVVWFHU-UHFFFAOYSA-N 299.346 2.289 0 1 CEAF CC(=O)c1ccc(COc2cc3n(n2)CCCC3)nc1 96911201 SJNPYRQIBJVRAO-UHFFFAOYSA-N 271.320 2.396 0 1 CEAF CCCC(=O)c1cnn(-c2cnc(N)s2)c1C 299831162 NQUIYFANXOIWEO-UHFFFAOYSA-N 250.327 2.202 0 1 CEAF O=c1[nH]c(OCC2CCCCC2)nc2cnccc12 653700258 GTWCJVQHANZRHG-UHFFFAOYSA-N 259.309 2.277 0 1 CEAF Oc1nc(O)c2ccc([C@@H]3C[C@H]4CC[C@@H]3C4)nc2n1 587561261 GOPYJBXBCBDJSQ-QXFUBDJGSA-N 257.293 2.340 0 1 CEAF N=c1cc2nc(-c3cncc(C(F)(F)F)c3)[nH]c2c[nH]1 587115205 IEFMGBHTDZVEDA-UHFFFAOYSA-N 279.225 2.451 0 1 CEAF Fc1ccc(-c2cnn(Cc3nc4cncnc4[nH]3)c2)cc1 587165305 PKAFIMFELISOTH-UHFFFAOYSA-N 294.293 2.404 0 1 CEAF COc1cc2c3c(c1)O[C@H](c1cccnc1O)[C@@H](C2)C3=O 587436040 MPCBGZWPYRZVIR-XHDPSFHLSA-N 283.283 2.285 0 1 CEAF COc1cc2c3c(c1)O[C@]1(CCCc4c[nH]nc41)[C@@H](C2)C3=O 587438436 FORFVAGKMUFESR-YVEFUNNKSA-N 296.326 2.398 0 1 CEAF COc1ccc2nc(Cc3cccnc3N)[nH]c2c1 587254064 PRGSOTXHNFQNAH-UHFFFAOYSA-N 254.293 2.140 0 1 CEAF COC(=O)c1cc(Cl)c2[nH]c([C@@H](N)[C@H](C)F)nc2c1 587125206 RPCNHTQNRMZCAS-CDUCUWFYSA-N 285.706 2.361 0 1 CEAF CC(C)(CC(=O)O)Cc1nc2c(Cl)ncnc2[nH]1 587956351 YBTNZBXWHHBFOK-UHFFFAOYSA-N 268.704 2.050 0 1 CEAF Nc1ccnc2[nH]c([C@H]3C[C@H](O)c4ccccc43)nc12 586905252 ZXCZNGWCYRSBEA-JQWIXIFHSA-N 266.304 2.109 0 1 CEAF Cc1cc2c(cc1O)[C@]1(C[C@H]3C=C[C@@H]1CC3)N[C@H](C(=O)O)C2 963505377 AGANCGNFFNZVOF-KSBHJAGGSA-N 299.370 2.481 0 1 CEAF CCC(=O)C[C@@]1(CC)N[C@H](C(=O)O)Cc2cc(F)ccc21 962905227 WUDRDBXFBJTXBL-GOEBONIOSA-N 293.338 2.399 0 1 CEAF CN1[C@H]2CCC[C@H]1CC1(C2)NCCc2nc3ccccn3c21 962982781 KHTVQSVIIQVWBW-KBPBESRZSA-N 296.418 2.322 0 1 CEAF COC(=O)CN[C@]1(c2ccccc2Cl)CCCCC1=O 1857601974 AQLLMYPUHQFPFH-HNNXBMFYSA-N 295.766 2.441 0 1 CEAF Cc1nnc2n1-c1ccccc1C(=S)N1CSC[C@@H]21 5579933 WHRTZGCLIOSHIR-NSHDSACASA-N 288.401 2.312 0 1 CEAF CN=c1[nH]c(=NCc2ccccc2)[nH]c2cc(C)ccc12 1857560164 HYHLCXHEUUBCOQ-UHFFFAOYSA-N 278.359 2.436 0 1 CEAF O=c1cc(-c2cc(O)ccc2O)oc2cc(O)cc(O)c12 6092105 CFICGXRYLHEUQQ-UHFFFAOYSA-N 286.239 2.282 0 1 CEAF COc1ccc(-c2cc(=O)n3c(O)cccc3n2)cc1OC 101148910 GILXESBXUIWPKC-UHFFFAOYSA-N 298.298 2.084 0 1 CEAF CN(C)C(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@H]1N2C 27439116 IUHMWLMDASQDJQ-HOCLYGCPSA-N 289.379 2.116 0 1 CEAF CCN(CC)[C@H]1CC(=O)N(c2c(C)cccc2C)C1=O 23527242 BOPREVQCNLHSHR-ZDUSSCGKSA-N 274.364 2.277 0 1 CEAF CN(C)[C@@H]1CC[C@@]2(C)C[C@@]1(CO)Cc1ccc(O)cc12 100768672 DYPNTTBEDJXBAY-IXDOHACOSA-N 275.392 2.299 0 1 CEAF CC(C)=CCc1ccc(O)c(C=O)c1C=C[C@@H](O)[C@@H](C)O 2356415549 OHBXSRVIYYVINH-MLGOLLRUSA-N 290.359 2.468 0 1 CEAF C[C@@H]1CC=CC[C@H](O)C=Cc2cc(O)cc(O)c2C(=O)O1 2356810621 AZMKCFOOYMQAIQ-PWSUYJOCSA-N 290.315 2.367 0 1 CEAF CCCCCC(=O)CC[C@@H]1C(=O)C[C@H](O)[C@@H]1CCC(=O)O 504557611 CIXGXJHOQWHINC-GUTXKFCHSA-N 298.379 2.347 0 1 CEAF biogenic N#CN1CC[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)C1 618018184 VTROZXOJTREGOR-VIFPVBQESA-N 283.253 2.447 0 1 CEAF N=c1cc2nc(-c3ncccc3C(F)(F)F)[nH]c2c[nH]1 587109138 UAVUTBVUUBUPOQ-UHFFFAOYSA-N 279.225 2.451 0 1 CEAF COc1nccc2nc(Cc3csc4nccn34)[nH]c12 587040838 RYVGZJJRLSEYQV-UHFFFAOYSA-N 285.332 2.267 0 1 CEAF N=c1[nH]ccc2[nH]c(-c3ccc(CN=O)cc3)nc12 587190230 LAUBTHAQJUEPDZ-UHFFFAOYSA-N 253.265 2.304 0 1 CEAF CCCc1c(O)ccc2c1O[C@H](c1cn(C)nn1)CC2=O 587474232 DAYNXDHOKBQYRV-AWEZNQCLSA-N 287.319 2.180 0 1 CEAF Cc1ccc2c(c1)-c1nc3nc(O)nc(O)c3cc1CCO2 587563366 RRNNJBPIEANREY-UHFFFAOYSA-N 295.298 2.346 0 1 CEAF COc1cc2nc(-c3cc(CO)ccc3F)[nH]c2cn1 587140018 DSRSFMVYLIEEPH-UHFFFAOYSA-N 273.267 2.265 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnc(C)n1C)O2 587392236 XTBNHUXZANRSOL-CQSZACIVSA-N 271.320 2.326 0 1 CEAF O=C(CCc1nc2cnncc2[nH]1)c1ccc(F)cc1 587161723 BPIQORCVCVGWEV-UHFFFAOYSA-N 270.267 2.308 0 1 CEAF O=C(O)C[C@H]1CCC[C@@]12NCCc1ccc(O)cc12 963329679 QSHAYZCPUKWXOV-IAQYHMDHSA-N 261.321 2.008 0 1 CEAF COC(=O)C1=NN2C(=O)Nc3cc(Cl)ccc3[C@H]2C1 13472600 YFXJXSHGARXUTH-SNVBAGLBSA-N 279.683 2.161 0 1 CEAF c1ccc(-c2cn3cc(C4=NCCN4)ccc3n2)cc1 387444 GSOUCKIJEXJFJO-UHFFFAOYSA-N 262.316 2.351 0 1 CEAF CC(=O)N1CC[C@@H]2CC(=O)N(c3ccccc3)CC[C@H]2C1 2356320113 GMJIYYIJMZFBLS-CABCVRRESA-N 286.375 2.298 0 1 CEAF CCOC(=O)c1cc(C)n(CCc2c[nH]cn2)c1C 4042665 ATPDMLPESQLQGZ-UHFFFAOYSA-N 261.325 2.247 0 3 CEAF CC(=O)[C@@H]1C(=O)N[C@]23CCCC[C@@H]2[C@@H]1c1ccccc1O3 100513609 YCNCDABLVFQUIN-DYWXZXKOSA-N 285.343 2.384 0 1 CEAF CC=CCCCCC(=O)[C@@H](C)C(=O)NCCCC(=O)O 2356848934 PJYVRCHNHWCDQF-GFCCVEGCSA-N 283.368 2.309 0 1 CEAF CCOC1=Nc2c(N)c(OC)cc3ccnc(c23)C1=O 213941150 SOLDFFCWFIJMSQ-UHFFFAOYSA-N 271.276 2.088 0 1 CEAF CC(=O)O[C@]12CCCCC[C@@H]1[C@]1(O)[C@@H](O)CCCC[C@H]21 31851932 KLSOYLIJHFMGMW-ZVDSWSACSA-N 282.380 2.164 0 1 CEAF CCOC(=O)CCNc1nc(N2CCC[C@H]2C)ncc1C 82202482 TUEZYXLWQGOANP-GFCCVEGCSA-N 292.383 2.139 0 1 CEAF CC1=CC=CC2=N[S@](=O)[C@H]3[C@@H]4O[C@@H](c5ccccc54)[C@H]3N12 377853803 ZPAVLTKGUPNJKP-WUUQAYSMSA-N 298.367 2.401 0 1 CEAF CN[C@H](c1cccnc1)c1nc2cc3cn[nH]c3cc2[nH]1 587225517 LIAXSOURCLUPKR-CQSZACIVSA-N 278.319 2.143 0 1 CEAF COc1cc2c3c(c1)O[C@@H](c1cccc(C=O)n1)[C@@H](C2)C3=O 587435122 CVQBEGGJDDXPLL-YVEFUNNKSA-N 295.294 2.391 0 1 CEAF COc1cc2c3c(c1)O[C@@]1(CC[C@@H](C(=O)O)C1)[C@@H](C2)C3=O 587452332 SKFLAZQXIWADGC-OEODGHQXSA-N 288.299 2.066 0 1 CEAF Oc1c(F)cc(F)cc1-c1nc2ccnc(O)c2[nH]1 587133998 HBBXMNMHFFUDGI-UHFFFAOYSA-N 263.203 2.314 0 1 CEAF COC(=O)c1cccc2nc([C@H](O)c3cccc(O)c3)[nH]c12 586891087 MTSDFMQGSQMSFM-CQSZACIVSA-N 298.298 2.137 0 1 CEAF c1ccc(C[C@@H]2N[C@@H](c3nc4cnncc4[nH]3)CS2)cc1 587039709 DTTALSUDQWXWPB-ZIAGYGMSSA-N 297.387 2.299 0 1 CEAF O=C(O)c1ccc(F)c([C@@H]2NCCc3ccc(O)cc32)c1 963350305 ASJSNJAACSMFND-OAHLLOKOSA-N 287.290 2.465 0 1 CEAF C=C(Br)C(=O)Nc1ccc2c(c1)CC(=O)N2 1772609656 YWRFFIZMZYYDBY-UHFFFAOYSA-N 281.109 2.028 0 1 CEAF Cc1cccc([C@@]23SCCN2C(=O)c2cccnc23)n1 5931317 APWBUFMLIPIAEY-HNNXBMFYSA-N 283.356 2.189 0 1 CEAF O[C@]1(c2cccc(F)c2)c2ccccc2C2=NCCCN21 13760567 RPQJLSMUWJSEBE-QGZVFWFLSA-N 282.318 2.485 0 1 CEAF Cc1nc(N2CCNCC2)c2[nH]c(-c3ccccc3)cc2n1 13834995 NSXVEESHYBAFSC-UHFFFAOYSA-N 293.374 2.343 0 1 CEAF COc1nc(C(C)C)c(O)nc1[C@H](O)c1ccccc1 14721636 PDTASUAKSIEHPZ-CYBMUJFWSA-N 274.320 2.396 0 1 CEAF CCC[C@@H]1C[C@@H](O)C[C@@]2(O1)C(=O)Nc1ccccc12 207466929 IFNMAHILDZXMOC-HFAKWTLXSA-N 261.321 2.174 0 1 CEAF CCSc1nsnc1[C@@H]1CN2CCC[C@H]1C2 4631918 MHCPBZXRJZKIQK-DTWKUNHWSA-N 255.412 2.459 0 1 CEAF CC(=O)OC[C@@]12C[C@H](C[C@@H]1OC(C)=O)c1ccccc12 102967518 YSYHZIMNUXYFSP-VBNZEHGJSA-N 274.316 2.310 0 1 CEAF CCCc1c(CC)sc2c1CN1CC(=O)NC1=N2 27209548 LLBXUVXINWLKMD-UHFFFAOYSA-N 263.366 2.196 0 1 CEAF CC(C)NCCCOc1cc2ccc(=O)oc2cc1O 103262193 ZYKIABYVPJOUPT-UHFFFAOYSA-N 277.320 2.266 0 1 CEAF CC(C)=CCCC(C)=C[C@H](O)C=C(CO)CCO 2356389846 JTBNZIAFHYRYHZ-HNNXBMFYSA-N 254.370 2.341 0 1 CEAF Cc1ccc(O[C@@H](C)[C@H](O)CNC(C)C)cc1C 28226866 BSIRVJWDMGEOHY-DZGCQCFKSA-N 251.370 2.430 0 1 CEAF C[C@@H]1CCc2sc3c(c2C1)CN1C(=N3)NC(=O)[C@H]1C 27209858 JGXXZYLPJOBAIL-HTQZYQBOSA-N 275.377 2.194 0 1 CEAF CC(=O)[C@@H]1CC[C@H](C)[C@@H]1[C@]1(O)OC(=O)C=C1C(C)C 2356491533 LNHHETCHVOGQEP-LHAJWOIZSA-N 266.337 2.066 0 1 CEAF CCCC(=O)[C@](O)(Cn1cncn1)c1ccccc1Cl 26013648 UYVVXABFYBJLQK-AWEZNQCLSA-N 293.754 2.189 0 1 CEAF OCC[C@H]1NCc2cc(CO)cc(-c3ccccc3)c21 61943351 QVOVHGLLOYPNOR-MRXNPFEDSA-N 269.344 2.373 0 3 CEAF O=C(O)c1sc(Nc2ncccn2)nc1-c1ccccn1 218709980 JOWNSKXJCUZVAR-UHFFFAOYSA-N 299.315 2.437 0 1 CEAF CSc1nc(N)c(C)c(C(=O)c2ccccc2)n1 40953073 HOYRYYGERKXCBM-UHFFFAOYSA-N 259.334 2.320 0 1 CEAF CC(C)N1Cc2n[nH]c(=O)c3cc(F)cc4[nH]c(c2c43)C1 146382184 KXTLTUSKQCUOOQ-UHFFFAOYSA-N 286.310 2.268 0 1 CEAF CCOc1ccc(S(=O)(=O)N(C)C)c2ccc(C)nc12 299839448 RTVLDBAUBSWOCD-UHFFFAOYSA-N 294.376 2.192 0 1 CEAF CNC(=O)OCC[C@@H](CC[C@@H](O)c1ccccc1)N(C)C 473083492 BUPRKMYOOYIBQI-HUUCEWRRSA-N 294.395 2.177 0 1 CEAF O[C@@H](c1nc2ccc(F)cc2[nH]1)C1CCOCC1 586913832 QFQZLEUELFHCHO-GFCCVEGCSA-N 250.273 2.162 0 1 CEAF Clc1c[nH]c2nc(Cc3csc4nccn34)nc-2n1 587039971 IBPDCIUKWKMSBZ-UHFFFAOYSA-N 290.739 2.258 0 1 CEAF Oc1nc(S)nc2[nH]c(-c3ccoc3C3CC3)nc12 586900709 DVXKXUYVCMJYFE-UHFFFAOYSA-N 274.305 2.485 0 1 CEAF N[C@@H](N=O)c1ccc2nc([C@@H](N)c3ccsc3)[nH]c2c1 587025032 IKHKDMKUOFMEPT-RYUDHWBXSA-N 287.348 2.396 0 1 CEAF O=[S@@](Cc1nc2cc3cn[nH]c3cc2[nH]1)CC1CC1 586957995 CDZYKQAIICZINA-LJQANCHMSA-N 274.349 2.098 0 1 CEAF CCOCCOCc1nc2cc(OC)c(F)cc2[nH]1 587779377 ZZBFQQCLKMWGHN-UHFFFAOYSA-N 268.288 2.264 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnc3cnccn13)O2 587393449 GNUHZTOQCYJFJQ-CQSZACIVSA-N 294.314 2.326 0 1 CEAF N=c1[nH]cc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)nc-2[nH]1 586889137 LDSHCWVRVQJNMJ-WSHGPQCASA-N 269.352 2.185 0 1 CEAF OCCc1ccc2nc(COC(F)(F)F)[nH]c2c1 587122989 FWFUOVGYMJYPJO-UHFFFAOYSA-N 260.215 2.134 0 1 CEAF CC[C@H]1OCCC[C@H]1c1nc2c(C(=O)OC)ccnc2[nH]1 586911020 JUHVHKXXKKEALZ-MWLCHTKSSA-N 289.335 2.417 0 1 CEAF COC(=O)Cc1ccccc1-c1nc2cc(N)c(N)cc2[nH]1 587783688 YSDGMDMNARLZTN-UHFFFAOYSA-N 296.330 2.110 0 1 CEAF COc1cc2c3c(c1)OC1(CCC(CO)CC1)[C@@H](C2)C3=O 587448865 HERUPLKAKKYKQI-LBCLYVMASA-N 288.343 2.364 0 1 CEAF COc1cc2nc(C[C@H](C)CCC(=O)O)[nH]c2cn1 587962300 DECPPYPNJOIVNK-MRVPVSSYSA-N 263.297 2.010 0 1 CEAF CN1c2cc(-c3cn[nH]c3)sc2C(=O)NC1(C)C 114217925 VNTUKFJCXSQELD-UHFFFAOYSA-N 262.338 2.054 0 1 CEAF O=C(O)c1ccnc(-n2nc(C3CCCC3)cc2O)c1 146919992 PVQPINFUKHIDOU-UHFFFAOYSA-N 273.292 2.329 0 1 CEAF CCN(CC)CCC(=O)c1cc2ccc(O)cc2oc1=O 1857595158 BHUCCQCINUHXOO-UHFFFAOYSA-N 289.331 2.413 0 1 CEAF Cc1cc(O)c(C)c2c1CC[C@H]([C@@H](C)CO)[C@H]2O 1772575464 WOCCLJDVMQMDLP-TURKWSHLSA-N 250.338 2.233 0 1 CEAF O[PH](O)(O)C(=S)c1ccc(Cl)cc1Cl 169723812 NGXBKISRGRPOLP-UHFFFAOYSA-N 273.077 2.141 0 1 CEAF Fc1cccc(-n2cc(Cn3ccc4cncnc43)nn2)c1 1857614704 JCIVQHQUXJVZFT-UHFFFAOYSA-N 294.293 2.199 0 1 CEAF c1ccc(C[C@@H]2CN=C(N3CCOCC3)S2)cc1 264180 MDZUIGOPNJPKSM-CYBMUJFWSA-N 262.378 2.033 0 1 CEAF CCN1CC[C@@H]2COC(=O)N2c2ccc(OC)cc2C1 2356289945 DZOGKSSVVRHTSR-GFCCVEGCSA-N 276.336 2.246 0 1 CEAF c1ncc(N2CCCCC2)cc1OC[C@@H]1CCCN1 64549368 GYEOVQXNAMZFJZ-ZDUSSCGKSA-N 261.369 2.203 0 1 CEAF O=c1[nH]c2c(n1-c1nc3ccccc3o1)CCCC2 26650142 URMNROOZTOLUHQ-UHFFFAOYSA-N 255.277 2.186 0 1 CEAF Cc1ccc(C(=O)NC2C[C@@H]3CC[C@@H](C2)N3C)cc1 102444487 TWPZOOUBDWDJKS-GJZGRUSLSA-N 258.365 2.350 0 1 CEAF CC1=C[C@@H]2C(=O)c3cccc(O)c3C(=O)[C@@H]2C(O)=C1O 111429130 FAYPFJLAVYDZDG-GZMMTYOYSA-N 272.256 2.291 0 1 CEAF COc1ccc(-n2cc(-c3cc(O)cc(O)c3)nn2)cc1 28567546 AEXVVBZDZYAXPX-UHFFFAOYSA-N 283.287 2.354 0 1 CEAF COc1cc([S@@](C)=O)ccc1-c1cn2ccncc2n1 29342684 CXWQTCGUKRMZOM-FQEVSTJZSA-N 287.344 2.142 0 1 CEAF CO[C@]12C[C@]3(O)CC[C@@H](C)[C@]3(C)CC1=C(C)C(=O)O2 2356732335 NQLUUFIBZLDJEF-UVCAVOOOSA-N 266.337 2.164 0 1 CEAF COc1cncc2nc(Cc3ccc(CC(=O)O)cc3)[nH]c12 587962807 ZTLJQZHENKBGHJ-UHFFFAOYSA-N 297.314 2.184 0 1 CEAF Nc1cc(-c2nc3c(S)nc(S)nc3[nH]2)ccc1F 587140155 HKJYXOCTZYGNBY-UHFFFAOYSA-N 293.352 2.319 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)[C@@H](c1ccccn1)CCC3 587556551 WBRDUEDVHKNUJB-SNVBAGLBSA-N 294.314 2.299 0 1 CEAF CN(C)c1ncccc1-c1nc2c(O)cccc2[nH]1 587195879 MNPKIHXELQPDEF-UHFFFAOYSA-N 254.293 2.397 0 1 CEAF Cc1ccc([C@H](C)[C@@H](O)c2nc3c(O)ncnc3[nH]2)cc1 586890833 PHTYZLOSRVZNFE-JOYOIKCWSA-N 284.319 2.204 0 1 CEAF COc1cc2c3c(c1)O[C@H](c1c[nH]nc1C)[C@@H](C2)C3=O 587441895 USSCDKVSGDBELR-BONVTDFDSA-N 270.288 2.215 0 1 CEAF Cn1cc(-c2cc3c(-c4ccccn4)n[nH]c3cn2)cn1 205261020 MILQRCUVJFKCQR-UHFFFAOYSA-N 276.303 2.420 0 1 CEAF O=C(O)c1ccc(O)cc1C(=O)c1ccc(O)cc1 13529992 LXMGRIAWDMCWFH-UHFFFAOYSA-N 258.229 2.027 0 1 CEAF Cc1[nH]cnc1CN1CCN(c2cccc(F)c2)C1=O 13765794 MYJSDCDCINEOGG-UHFFFAOYSA-N 274.299 2.299 0 1 CEAF NC(=O)c1ccc2c(c1)CCc1cc(N)ccc1N2 169330429 BMMCKYOVNQQRQS-UHFFFAOYSA-N 253.305 2.210 0 1 CEAF Cc1nn(C)c2c1C(c1cccc(Cl)c1)=NCC(=O)N2 169335499 FLACOYQALGQECO-UHFFFAOYSA-N 288.738 2.171 0 1 CEAF CC[C@H]1C(=O)OCc2c1cc1n(c2=O)Cc2ccccc2-1 1566262 KEJHBCDJFVTJSY-LLVKDONJSA-N 281.311 2.427 0 1 CEAF O=C1Sc2ccc(Cl)cc2C(=O)N2CCS[C@@H]12 1862219 WEBLWZKMDJQPRR-JTQLQIEISA-N 285.777 2.487 0 1 CEAF COCCNc1ncnc2onc(-c3ccc(F)cc3)c12 8595942 AZWSHAIKXHFETM-UHFFFAOYSA-N 288.282 2.482 0 1 CEAF Cc1ncn(C23C[C@H]4C[C@@H](CC([C@@H](C)N)(C4)C2)C3)n1 101939075 JZUKYOLBGIDVEH-MNLQOCKTSA-N 260.385 2.229 0 1 CEAF COC(=O)[C@@H]1[C@@H]2CC[C@H]3C[C@H]1/C(=C/c1cccnc1)CN32 100041729 VLOHMAQWBNIHQH-UXWILAETSA-N 284.359 2.121 0 1 CEAF CC(C)NC1=C[C@H]2NC(=O)C=C(C(F)(F)F)[C@@H]2C=C1 101426594 DSFOSETVQOUXLU-GXSJLCMTSA-N 272.270 2.041 0 1 CEAF O=C1NC(=O)[C@H](c2c(Cl)cccc2-n2cccc2)O1 27866237 IJYOSVCSCVVKIP-NSHDSACASA-N 276.679 2.438 0 1 CEAF COc1c2c(nc3ccc(O)cc13)OC(C)(C)[C@H](O)C2 2356454949 BMPYOQPJESJVEJ-GFCCVEGCSA-N 275.304 2.023 0 1 CEAF COC[C@@H]1C(=O)C[C@H]2[C@H]3CC[C@H](C(=O)O)[C@]21CC3(C)C 2356481729 ZSKXGGRFBGTYFO-KEBCXIEDSA-N 280.364 2.365 0 1 CEAF CN1CCCC[C@]1(C)C(=O)NCc1ccc(F)cc1 61903640 DFKIIWVIQOPOAO-OAHLLOKOSA-N 264.344 2.316 0 3 CEAF O=C(O)[C@@H]1CCc2cc(Cn3ccnc3)sc2C1 28261103 YKACCXBJPNSDFC-SNVBAGLBSA-N 262.334 2.182 0 1 CEAF CCCC[C@@]1(c2ccc(N)cc2)CCC(=O)NC1=O 28767182 HECRHMWBGLSDHM-HNNXBMFYSA-N 260.337 2.133 0 1 CEAF in-vivo COc1c(O)c(C)c(O)c2c(C)c(CC(=O)O)oc12 33829745 WUQCNXQDMIAXNN-UHFFFAOYSA-N 266.249 2.097 0 1 CEAF biogenic,in-vitro O=C1NCCO[C@@H]1Sc1cccc(C(F)(F)F)c1 34510184 TZPBEBWPXFUTPV-SNVBAGLBSA-N 277.267 2.270 0 1 CEAF OC[C@H]1CCCCN1c1ncnc2[nH]c3ccc(O)cc3c12 221379168 AJBVNLCQOVFOPM-SNVBAGLBSA-N 298.346 2.168 0 1 CEAF CCC[C@@H](CCO)Nc1nc(N)nc2ccc(OC)cc12 223310289 PNJUUUYOAQSKMP-JTQLQIEISA-N 290.367 2.184 0 1 CEAF O=C(C1CCOCC1)n1ncc2ccc(Cl)cc2c1=O 587651814 FAPAOAZRFSFAFX-UHFFFAOYSA-N 292.722 2.117 0 1 CEAF Cc1cccc(NC(=O)Cc2nc3cc[nH]c(=N)c3[nH]2)c1C 587239504 QIAFVGVRBHSTKG-UHFFFAOYSA-N 295.346 2.169 0 1 CEAF CC(C)[C@]1(C)Cc2cc3c(O)nc(O)nc3nc2C1 587562233 SNWSBAXCFKSGQG-CQSZACIVSA-N 259.309 2.197 0 1 CEAF COc1ccc(O)n1-c1n[nH]c(-c2ccccc2F)n1 587945759 NIVLEDFLCZQCHT-UHFFFAOYSA-N 274.255 2.116 0 1 CEAF O=C(c1cncs1)n1ncc2ccc(Cl)cc2c1=O 587654219 QCUPRXQBVFJJOX-UHFFFAOYSA-N 291.719 2.195 0 1 CEAF O=C(O)COCc1nc2ccc3c(c2[nH]1)CCCC3 587563941 ZFQXFVPDBSGILD-UHFFFAOYSA-N 260.293 2.043 0 1 CEAF N[C@@H](N=O)c1ccc2nc([C@H]3CC[C@@H](O)CC3)[nH]c2c1 586899235 NPXXNKYHZQXHAF-PLMOITTCSA-N 274.324 2.305 0 1 CEAF COC(=O)c1[nH]c([C@H]2NCCc3ccc(O)cc32)cc1C 963328773 IREYEQHZAQOCRL-HNNXBMFYSA-N 286.331 2.050 0 1 CEAF COCc1ccc([C@@H]2NCCc3ccc(O)cc32)o1 963354288 VSBMJFLGLAXSNF-OAHLLOKOSA-N 259.305 2.367 0 1 CEAF COC(=O)C1=C[C@H](O)CC[C@@H]1c1ccc(OC)cc1 5824250 LRFDUKQREILRFF-DGCLKSJQSA-N 262.305 2.033 0 1 CEAF CC1=CS[C@](O)(c2cccc(Cl)c2)c2noc(=O)n21 13475267 PMKSLDJTXRUCOM-GFCCVEGCSA-N 296.735 2.248 0 1 CEAF CN1CCc2ccc(OCCCN3CCCC3)cc2C1=O 1857556637 WEWYQJLCNKLTRV-UHFFFAOYSA-N 288.391 2.179 0 1 CEAF CCn1c(O)nnc1-c1cn(CC)c2ccc(C)cc2c1=O 1857561254 LQXXTNIKXHZQPL-UHFFFAOYSA-N 298.346 2.314 0 1 CEAF O=C1C[C@H](CCC(=O)NC2CC2)c2ccccc2N1 261108 DKLFUZQMWBTLNS-JTQLQIEISA-N 258.321 2.171 0 3 CEAF Cc1c(O)cc2c(C)c([C@@H](C)[C@H](C)O)oc(=O)c2c1O 2356335431 ZOQIEVVEKPXOGV-RCOVLWMOSA-N 278.304 2.305 0 1 CEAF CC(C)C[C@H](C(=O)O)N1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O 4104412 ZWGQYPYNNLAWSN-GARJFASQSA-N 299.754 2.003 0 1 CEAF CCNc1nc(OC)nc(C(Cl)(Cl)Cl)n1 103186073 AJNMZOFIKNDCEA-UHFFFAOYSA-N 271.535 2.139 0 1 CEAF CC(C)NC(=O)c1ccc(Br)cc1C(=O)O 103233772 SYGFCGWJRNKHCV-UHFFFAOYSA-N 286.125 2.286 0 1 CEAF CC(=CCC[C@H](C)C(=O)O)[C@@H]1CC[C@@](C)(O)[C@@H](O)C1 2356433198 AOEJTISCDPEQDI-SFDCQRBFSA-N 270.369 2.346 0 1 CEAF CN1[C@@H]2CC[C@@H]1CC(OC(=O)c1cccc3c1OCC3)C2 101273493 OSISFBUDHRSKNM-CHWSQXEVSA-N 287.359 2.404 0 1 CEAF COC(=O)[C@H]1[C@@H]2CC[C@H]3C[C@H]1/C(=C/c1ccccn1)CN32 100041750 SKLGDOLOUGYSCJ-LPHYVXIZSA-N 284.359 2.121 0 1 CEAF CN(C)C(=O)c1cc(-c2cnn(C)c2)nc2cc(F)ccc12 23430518 FSNIEGGRRQFYLP-UHFFFAOYSA-N 298.321 2.476 0 1 CEAF CC[C@@H]1Cc2c(C)nc3ncnn3c2N1C(C)(C)C 28015031 NZDMLEFJOPQTNZ-SNVBAGLBSA-N 259.357 2.372 0 1 CEAF COc1ccc(-n2nncc2-c2cccnc2)cc1 26147676 YLQWFCMEIQFJBZ-UHFFFAOYSA-N 252.277 2.338 0 1 CEAF CCO[C@]1(C)CC2=C(COC2=O)[C@H](O)[C@H]2CC(C)(C)C[C@H]21 2356494412 CPIWQHDTPYKJDN-ZCTGUTNYSA-N 294.391 2.452 0 1 CEAF CC1=C2C[C@H]([C@](C)(O)CO)CC[C@]2(C)[C@@H](O)CC1 2356595916 XPNTZHDXQQJTAF-UQOMUDLDSA-N 254.370 2.007 0 1 CEAF CCCC=CC=C[C@@H](CCC(=O)OC)[C@H](CO)C(=O)O 2356710720 PVHUKALHRBPQNM-STQMWFEESA-N 284.352 2.161 0 1 CEAF CC[C@H](C)[C@H]1NC(=O)C2=Cc3ccc(O)cc3N(C)[C@H]21 2356859736 TYBVEXXVDILWCB-TZTCFGBESA-N 272.348 2.139 0 1 CEAF N[C@@H](CCCCCCCCCCP(=O)(O)O)C(=O)O 31861875 UGHQIHAHHYECCO-NSHDSACASA-N 295.316 2.087 0 1 CEAF CN1C(=O)C=C(Cl)[C@@]1(O)c1ccc(Cl)cc1 224800192 WYSCBUBBOLXCDL-NSHDSACASA-N 258.104 2.080 0 1 CEAF CCn1nc(SC)oc2c3ccccc3c(=O)c1=2 40408375 PIZRNQQZGYYARO-UHFFFAOYSA-N 260.318 2.456 0 1 CEAF NS(=O)(=O)c1ccc(Nc2ccc(F)cc2)cc1 1174237280 LCQVFRVYLJHGTQ-UHFFFAOYSA-N 266.297 2.217 0 1 CEAF N=c1[nH]ccc2nc(/C=C3\OC(=O)c4ccccc43)[nH]c12 586907168 TVZTYZYRJOWHLK-XFFZJAGNSA-N 278.271 2.039 0 1 CEAF COC(=O)C[C@]1(C2CC2)CC(=O)c2cc(C)cc(N)c2O1 587400774 SVGDHFMBSWVLOC-INIZCTEOSA-N 289.331 2.254 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)CC1(C[C@H]3C=C[C@@H](C1)O3)O2 587408355 MEFBYOODERDYDB-SOSAQKQKSA-N 271.316 2.399 0 1 CEAF Cn1ccnc(-n2nc3cc2Oc2ccc(F)cc2-3)c1=O 587875773 MKDWAVUSBMJFFN-UHFFFAOYSA-N 284.250 1.878 0 1 CEAF O=c1cccccc1NCCCNc1cccccc1=O 1613629 RXJSJVSEMWQZBO-UHFFFAOYSA-N 282.343 2.321 0 3 CEAF Cc1nn(CC(=O)N2CCCCC2)c2ccccc12 6767937 IOHULUYNKUGCFI-UHFFFAOYSA-N 257.337 2.357 0 1 CEAF O=C(N1CCCCC1)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2 8324369 MAHYOOPIKDBLKJ-YPXDRJKUSA-N 263.381 2.330 0 1 CEAF CN1C(=O)[C@@H](Cc2c[nH]c3c(Cl)cccc23)N(C)C1=O 28528020 OOENOUVKCDIOJN-LLVKDONJSA-N 291.738 2.256 0 1 CEAF COc1ccc(-c2cn(-c3cc(O)cc(O)c3)nn2)cc1 28567439 ZYMBIISWNHGWNT-UHFFFAOYSA-N 283.287 2.354 0 1 CEAF Brc1cncc([C@H]2C[C@@H]3CC[C@@H]2N3)c1 100056380 NTQZVJCHQHEOTG-AXFHLTTASA-N 253.143 2.452 0 1 CEAF Cc1ccc2oc(=O)n(Cc3ccccc3)c(=O)c2c1 33816195 XPWCGZKSNSCVDU-UHFFFAOYSA-N 267.284 2.311 0 1 CEAF O=C(Nc1cccc(-c2ccccc2)c1)OC(CO)CO 70463153 IOGFWANSYHQCLQ-UHFFFAOYSA-N 287.315 2.255 0 1 CEAF CCCC[C@H](CC)C(=O)c1c(O)c(OC)c(OC)[nH]c1=O 49049469 LPAFEMVLPJWJRG-VIFPVBQESA-N 297.351 2.497 0 1 CEAF COc1cc(N)c(N2CCC(=O)NC2=O)cc1C(C)(C)C 84652967 KMXUCBHWJOLGGY-UHFFFAOYSA-N 291.351 2.021 0 1 CEAF Oc1cc(O)nc(SCc2nc3ccc(F)cc3[nH]2)n1 586966742 MFDBXAPXOUJUTR-UHFFFAOYSA-N 292.295 2.196 0 1 CEAF c1sc([C@H]2CCCO2)nc1-c1nc2cnncc2[nH]1 587017216 SUKUSCMZRHKFCN-SNVBAGLBSA-N 273.321 2.328 0 1 CEAF CC1=C(Br)c2nc3nc(O)nc(O)c3cc2C1 587365581 FEXPKKZTMZGKOL-UHFFFAOYSA-N 294.108 2.118 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C1CC1)([C@H](C)O)O2 587404407 PPWKZRIONBXDMQ-VFZGTOFNSA-N 261.321 2.072 0 1 CEAF CCc1nn(C)cc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587431583 KORDXNRGCUADCU-DIFFPNOSSA-N 298.342 2.480 0 1 CEAF Cc1ccc2nc(CS(=O)(=O)C3CCCC3)[nH]c2n1 586924135 IPHOMJOWWRZNEN-UHFFFAOYSA-N 279.365 2.124 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccnc1N)O2 587390094 NVKXDHJVEDTNRI-ZDUSSCGKSA-N 269.304 2.261 0 1 CEAF CC(C)Nc1nccc2[nH]nc(-c3nnc(C4CC4)n3C)c12 146315393 BCPSZPBJCZDRFE-UHFFFAOYSA-N 297.366 2.451 0 1 CEAF COc1ccc(Cl)cc1C(=O)[C@@H]1CCCN(CCO)C1 13596016 DYSSNWLOTOHESF-LLVKDONJSA-N 297.782 2.236 0 3 CEAF CNCCN[C@@H](c1ccccc1)[C@@H](O)c1ccccc1 169345729 CVUASGOPEMCRMR-IRXDYDNUSA-N 270.376 2.270 0 1 CEAF COc1cccc(C=O)c1C(=O)c1cc(O)ccc1O 1613559 CDSSEUULHBJPJA-UHFFFAOYSA-N 272.256 2.150 0 1 CEAF O=c1cc(N2CCCCC2)[nH]c(=O)n1C1CCCCC1 2961188 CASZZVGZZSFOLG-UHFFFAOYSA-N 277.368 2.032 0 3 CEAF COC(=O)C1=CON2C3C[C@H]4CC(C[C@H](C3)C4)[C@]12C 105523945 SMZJZPDJPHIEPK-VMENNYKTSA-N 263.337 2.258 0 1 CEAF Cc1noc(C)c1Cn1cc(NC(=O)c2cccnc2)cn1 115731035 BSGWKHQBKRIJCJ-UHFFFAOYSA-N 297.318 2.184 0 1 CEAF O=C1O[C@H](c2ccc(O)cc2)[C@H](O)c2cccc(O)c21 2356614304 PFOKGIAXVOOEFR-ZIAGYGMSSA-N 272.256 2.043 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ncccc1N)O2 587388523 CWQHBCQPUAQKBZ-MRXNPFEDSA-N 283.331 2.435 0 1 CEAF COCCNC(=S)n1nc2cc1Oc1ccc(F)cc1-2 587876847 UNGGFCZHFSGFOI-UHFFFAOYSA-N 293.323 2.164 0 1 CEAF CNC(=O)[C@H]1C[C@H]1c1nc2cc(Cl)nc(Cl)c2[nH]1 587235142 MBCHIMZYRPZTES-UHNVWZDZSA-N 285.134 2.114 0 1 CEAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CN2CC[C@H]1C2 587485112 PQRATRPWBNBUTE-GTNSWQLSSA-N 287.359 2.384 0 1 CEAF CCCc1c(O)ccc2c1O[C@@H]([C@@H](C)O)CC2=O 587480197 FOBBUXSORPKILK-AMIZOPFISA-N 250.294 2.059 0 1 CEAF Nc1ccc(C(=O)CCc2nc3cccnc3[nH]2)cc1 587251656 LJWCEBJSBILNFU-UHFFFAOYSA-N 266.304 2.356 0 1 CEAF Cc1sc2c(c1C)C(=O)N/C(=C/SCC(=O)O)N2 958054834 JKRSBRORAONPAX-CLTKARDFSA-N 284.362 2.137 0 1 CEAF O=C(O)C[C@@H]1CCC[C@@]12NCCc1ccc(O)cc12 963329681 QSHAYZCPUKWXOV-XHDPSFHLSA-N 261.321 2.008 0 1 CEAF O=C1CCCC(=O)C1C(=O)COc1ccccc1Cl 1772576599 IHQQGFRMWADCQW-UHFFFAOYSA-N 280.707 2.226 0 1 CEAF CC(C)NC[C@@H](O)COc1cccc2c1CC=CC2 5760541 MMODIROKOSLUHP-CQSZACIVSA-N 261.365 2.079 0 1 CEAF CS(=O)(=O)Nc1ccncc1Oc1ccccc1 12352312 CQEDUEBRINEBGP-UHFFFAOYSA-N 264.306 2.245 0 1 CEAF in-vivo COC(c1ccccc1)(c1ccccc1)[C@@H](O)CN(C)C 169314859 WXMOLELGNYMJSR-KRWDZBQOSA-N 285.387 2.499 0 1 CEAF O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)N1c1ccc2c(c1)CCC2 164896008 OIGLKLBQKFGQRG-VDERGJSUSA-N 279.339 2.487 0 1 CEAF CCOC(=O)c1sc(-c2ccncc2)nc1O 165724888 SHVRAFGUKKOKIO-UHFFFAOYSA-N 250.279 2.087 0 1 CEAF in-vitro O=C1c2cccc3ccn(c23)CCN1[C@H]1CN2CCC1CC2 166546415 IYUQYZMILCFRJI-INIZCTEOSA-N 295.386 2.191 0 1 CEAF c1ccc(O[C@@H]2COCCN(Cc3cccnc3)C2)cc1 2356299454 HDHMLDGTBNBVDG-KRWDZBQOSA-N 284.359 2.361 0 1 CEAF CC1=CC2=c3ccccc3=N[C@H](c3sccc3C)N2N1 104008950 MUHOTBIHNCJLOF-INIZCTEOSA-N 281.384 2.221 0 3 CEAF NCCNC(=O)c1cc2c(cn1)sc1ccccc12 26831736 ODFPNNASRQBKNM-UHFFFAOYSA-N 271.345 2.138 0 1 CEAF c1ccc(Cn2cnc3c(NC4CC4)ncnc32)cc1 25973068 AVSPKBDDPGPKRA-UHFFFAOYSA-N 265.320 2.449 0 1 CEAF in-vivo Cc1cc(Cc2cnc(N)nc2N)cc(C(C)(C)C)c1N 27185172 KZSMXIPIEBXNOZ-UHFFFAOYSA-N 285.395 2.420 0 1 CEAF Cn1c(=O)c2c(c3ccc4c(c31)OCO4)OC(C)(C)C=C2 2356781774 JFGUGBAWSLHRGF-UHFFFAOYSA-N 285.299 2.451 0 1 CEAF O=C1CC[C@@]2(c3ccccc3)Nc3ncccc3N12 31840364 ICJGOYPVYRSWGD-OAHLLOKOSA-N 251.289 2.487 0 1 CEAF Cc1ccncc1-c1noc([C@H]2CCCN(C)C2)n1 32576540 VCZUIXYAWWUTKK-NSHDSACASA-N 258.325 2.249 0 1 CEAF C[C@@]12CC=C[C@]13[C@H](C(=O)O)CC[C@H]3[C@](C)(CO)C2 40895670 IMZVTBUONKOJNP-IXDBCEGASA-N 250.338 2.452 0 1 CEAF O=C(O)c1c(-c2ccccc2)n(O)c2ccccc2[n+]1=O 40859927 BNBVIGVSVMQBNS-UHFFFAOYSA-O 283.263 2.158 0 1 CEAF CC(C)CCN(C)Cc1cn([C@H]2CCCC[C@H]2O)nn1 254136581 SVONAERXQRCYEH-LSDHHAIUSA-N 280.416 2.232 0 1 CEAF c1ccc([C@@H]2Cn3ccnc3CN2Cc2ncc[nH]2)cc1 299850777 NYEDSXWWUIBTGO-AWEZNQCLSA-N 279.347 2.363 0 1 CEAF CC(C)Oc1ccc2nc(C[C@H]3COCCO3)[nH]c2c1 586910821 SRWHFEWCGSXUQY-LBPRGKRZSA-N 276.336 2.308 0 1 CEAF Cc1ccnc2nc(-c3ccc(N(C)C)cn3)[nH]c12 587194361 FDGGYXUYQBRCSQ-UHFFFAOYSA-N 253.309 2.394 0 1 CEAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](C(=O)O)N1 587828006 NGTROGIIHMABAX-XUOSJQGZSA-N 288.116 2.248 0 1 CEAF COC(=O)c1c(-c2cnccn2)[nH]c2c(C(=O)O)cccc12 587639105 MXJPPYQRHWCSLD-UHFFFAOYSA-N 297.270 2.110 0 1 CEAF Cc1cc2c(O)nc(O)nc2nc1-c1ccccc1O 587562006 ZTXVSEWJQGTIPW-UHFFFAOYSA-N 269.260 2.117 0 1 CEAF CCOc1ccccc1OCc1nc2cnnc(O)c2[nH]1 587780339 QEKVYYUDBRLVGW-UHFFFAOYSA-N 286.291 2.036 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC[C@@H](N)C1)O2 587388309 ACXJCRHGKNLBBB-BMIGLBTASA-N 260.337 2.183 0 1 CEAF COc1nccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)n1 587394453 VFMWGAQLCFUZAW-CYBMUJFWSA-N 285.303 2.082 0 1 CEAF COc1cccc2nc([C@@H](O)c3cccc(O)c3)[nH]c12 586888967 DODPBAHVUYRTFB-AWEZNQCLSA-N 270.288 2.359 0 1 CEAF Cc1cccc2c1Cc1cc3c(O)nc(O)nc3nc1-2 587560920 BSNJKWZVHPOHKJ-UHFFFAOYSA-N 265.272 2.316 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccnn1)O2 587395916 WBERWVIIWJUHEV-CYBMUJFWSA-N 255.277 2.074 0 1 CEAF Cc1sc2nc(S)n(N)c(=O)c2c1-c1ccccc1 958054825 FFSPPOPZJQKAJU-UHFFFAOYSA-N 289.385 2.436 0 1 CEAF Cc1nc2c3c(C)nn(-c4ccccc4)c3ncn2n1 1857591444 MYVKEWGGGGCAQT-UHFFFAOYSA-N 264.292 2.080 0 1 CEAF COC(=O)C1=C(C)N2CCO[C@@H]2C[C@H]1c1ccccc1 5757469 AOCZIBWTJRPJPB-UONOGXRCSA-N 273.332 2.279 0 1 CEAF O=C1O[C@H](c2ccccc2)[C@@H]2CC3(CCN12)OCCO3 5810183 ZLZCGLPVVZUZBB-QWHCGFSZSA-N 275.304 2.085 0 1 CEAF CCCOC(=O)c1c(O)[nH]c2cc(Cl)ccc2c1=O 13833612 RQJKEOZXVAERQT-UHFFFAOYSA-N 281.695 2.454 0 1 CEAF COc1c(/C=C/C(C)(C)O)c(=O)n(C)c2c(O)cccc12 15261880 XNGZHRGTDDFHFY-CMDGGOBGSA-N 289.331 2.037 0 1 CEAF O=C1c2c(F)c(F)c(F)c(F)c2SC2=NCCN12 1644514 XAUUAHZXDUBTFR-UHFFFAOYSA-N 276.214 2.161 0 1 CEAF Cc1cccc(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)O)c1C 64539038 LNTMJFIJYVUWII-RQJABVFESA-N 289.331 2.120 0 1 CEAF C[C@@H](OC(=O)CC[C@H]1CCC(=O)N1)c1ccccc1 27558537 GXRDPCLCBKVYAS-DGCLKSJQSA-N 261.321 2.350 0 1 CEAF O=C1C[C@](O)(c2ccccc2)Oc2cccc(O)c21 2356549506 DQHDWSYHMLPEPB-OAHLLOKOSA-N 256.257 2.203 0 1 CEAF CC[C@H](C)[C@@H]1NC(=O)C2=C1N(C)[C@H]1C=C(O)C=CC1=C2 2356816519 DCAUMMCGTYSXEX-HERUPUMHSA-N 272.348 2.037 0 1 CEAF Cc1cccc2ncn([C@H](C)Cn3cccn3)c(=O)c12 32580962 MRUNXQQFSFKIKL-GFCCVEGCSA-N 268.320 2.163 0 1 CEAF COc1cc(OC)c2nc3n(c(=O)c2c1)CCCCC3 35837989 GUGHWLKZQNJNFN-UHFFFAOYSA-N 274.320 2.140 0 1 CEAF Nc1ncc(CSc2nc3ccccc3o2)c(N)n1 49049305 NMGHQOQJIXHTTF-UHFFFAOYSA-N 273.321 2.075 0 1 CEAF COc1ccc(-c2cc(CCO)ccc2O)cc1CCO 72105543 GRLFHZWPVDZZAC-UHFFFAOYSA-N 288.343 2.137 0 1 CEAF CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccccc1OC 40380784 QKJSLGBMXQASRH-ZWKOTPCHSA-N 299.370 2.322 0 1 CEAF CC(C)(C)OC(=O)c1coc2cc(O)cc(O)c2c1=O 49073481 SLSIWELZKBHXNZ-UHFFFAOYSA-N 278.260 2.160 0 1 CEAF Cc1oc2c3c(ccc2c(=O)c1C)C[C@@H](C)O[C@@H]3O 140875194 LKSUTKLZDIWZPN-MLXNANBUSA-N 260.289 2.362 0 1 CEAF CN1CCc2cc3c(c4c2[C@H]1C[C@@]41C=C[C@@H](O)CC1)OCO3 238731874 IYVVOWSTHIGMOS-VFVRVIDISA-N 299.370 2.297 0 1 CEAF Cc1cc(C)c(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(C)C=C[C@H]3O2)c(C)c1 248082042 JDDADNDKQUJNJU-UHQDVWGKSA-N 297.354 2.445 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)CCC[C@H]3C1CC1 587562271 UNHQTFOLOIYRKO-QMMMGPOBSA-N 257.293 2.266 0 1 CEAF CCNC(=O)CCc1nc2ccc(OC(C)C)cc2[nH]1 587231128 SLQOPCIPXSBYDM-UHFFFAOYSA-N 275.352 2.419 0 1 CEAF COc1cccc(C)c1-c1nc2cc[nH]c(=N)c2[nH]1 587786390 LBGRLWWHFNENQB-UHFFFAOYSA-N 254.293 2.354 0 1 CEAF O=C(O)/C=C/C=C/c1nc2c(Br)nccc2[nH]1 587964723 BNDBCYVECLTMBF-ZPUQHVIOSA-N 294.108 2.374 0 1 CEAF CCCCNc1nc(N)nc2ccc([C@H](C)O)cc12 205441137 ZMAYIBXMDDJLIC-VIFPVBQESA-N 260.341 2.477 0 1 CEAF CCOC(=O)[C@H](C)Oc1cc(C(N)=O)cc2ccccc12 1772589504 SIXGJJANKVGZSD-JTQLQIEISA-N 287.315 2.269 0 1 CEAF CCCC[C@@]1(N)c2ccccc2-c2[nH]c(=O)c3nccn3c21 11687573 VHZMVYYMISOJBA-QGZVFWFLSA-N 294.358 2.396 0 1 CEAF CCOC(=O)c1c(C)oc2c1C1=N[C@H](CC)CN1C=N2 13362616 XFWPHKHOZCFGJA-SECBINFHSA-N 275.308 2.279 0 1 CEAF CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(C(N)=O)cc13 13532341 KTMWGCFRTKWYQF-YXJHDRRASA-N 284.403 2.474 0 1 CEAF Cc1cc(-c2c(C)[nH]n(-c3ccccc3)c2=O)[nH]n1 15986907 FIEHVVWIDZDOTI-UHFFFAOYSA-N 254.293 2.173 0 3 CEAF Cc1cc2c(c(O)n1)C(=O)O/C2=C1\C(=O)Nc2ccccc21 1857651624 OMIZHACCICDLAP-QBFSEMIESA-N 294.266 2.086 0 1 CEAF CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)NCCO3 13491279 WHTHDJLAPFBQSY-LBPRGKRZSA-N 274.364 2.437 0 1 CEAF CC(=O)O[C@@H]1C2=C(CC(C)(C)C[C@@H]3C[C@]23C)[C@@](C)(O)[C@H]1O 2356384534 KPVVUSNUSZMDQB-CSUXTCJISA-N 294.391 2.186 0 1 CEAF Cc1n[nH]c(N)c1-c1nc2ccc(CO)cc2s1 114400675 ULALTYCGJZSKAB-UHFFFAOYSA-N 260.322 2.069 0 1 CEAF CCCNC(=O)N1OC[C@@H]2COc3ccccc3[C@@H]21 62225446 FJAWHIHJOBMAGF-GXFFZTMASA-N 262.309 2.103 0 1 CEAF Cc1cc2nc(NC(=O)[C@]3(C)CCN(C)C3)[nH]c2cc1C 61930713 RWBMORMYORUHFK-MRXNPFEDSA-N 286.379 2.460 0 3 CEAF COc1c(C=CC(C)(C)O)c(=O)n(C)c2c(O)cccc12 2356727914 XNGZHRGTDDFHFY-UHFFFAOYSA-N 289.331 2.037 0 1 CEAF O=C1c2ccccc2C(=O)N1c1cc(=O)c2ccccc2[nH]1 36381530 HETSFMTVFJSVFK-UHFFFAOYSA-N 290.278 2.329 0 1 CEAF CC(C)[C@@H](N)[P@](=O)(O)[C@H](O)CCc1ccccc1 36332055 DNWVWCSREPEHLE-STQMWFEESA-N 271.297 2.149 0 1 CEAF Cc1[nH]nc2c1[C@@H](c1ccc(Br)cc1)NC2=O 199729340 KTQFCQXWUMXZRX-SNVBAGLBSA-N 292.136 2.313 0 3 CEAF COC[C@@H]1N(C(=O)Nc2ccccc2)C2CCC1(O)CC2 299850167 AYSUPJBCDJNQEC-BBBYJDLNSA-N 290.363 2.223 0 1 CEAF CC(C)OC(=O)O[C@@H](C)OC(=O)[C@H]1CC[C@H](CN)CC1 299845633 GATZZKJRKLQCRH-SRVKXCTJSA-N 287.356 2.202 0 1 CEAF NC(=O)[C@@H]1CCCc2c(-c3cc4ccccc4[nH]3)n[nH]c21 299861730 IRRYJPRFZCBHSZ-LLVKDONJSA-N 280.331 2.463 0 1 CEAF Cc1ccc(-n2ncc3ccc(Cl)cc3c2=O)nn1 587652905 NONPATOYVUMBBB-UHFFFAOYSA-N 272.695 2.138 0 1 CEAF NC1CCC(c2nc3cc4cn[nH]c4cc3[nH]2)CC1 587256415 ICRXXRIFCXQNBV-UHFFFAOYSA-N 255.325 2.424 0 1 CEAF COc1ccc2nc(Cc3cc(N)ccc3F)[nH]c2n1 587142002 IFVXARJMIDAWFV-UHFFFAOYSA-N 272.283 2.279 0 1 CEAF C[C@@H]1C[C@H]1C(=O)n1ncc2ccc(Cl)cc2c1=O 587652544 UQWRFJNOFDCSCO-GMSGAONNSA-N 262.696 2.346 0 1 CEAF NC[C@H](Cc1ccc(Cl)cc1)c1nc2cncnc2[nH]1 587069306 IKUAYDFOYVXCEK-JTQLQIEISA-N 287.754 2.291 0 1 CEAF Cc1cc(C)c2c(CP(=O)(O)O)cc(O)nc2c1 621478201 HMRCSSLTJXSSFR-UHFFFAOYSA-N 267.221 2.235 0 1 CEAF CC(=O)[C@H]1C(=O)N[C@@]23CCCC[C@H]2[C@@H]1c1ccccc1O3 13153120 YCNCDABLVFQUIN-PWXKEOIMSA-N 285.343 2.384 0 1 CEAF CCS(=O)(=O)Nc1cccc2c1CCC[C@@H]2CNC 13580270 IPANLOHNIGPZNM-LLVKDONJSA-N 282.409 2.088 0 1 CEAF Oc1ccccc1CCNC(=S)Nc1nccs1 13744857 PRHAOTURKTZAEQ-UHFFFAOYSA-N 279.390 2.378 0 1 CEAF in-vivo CCCCOC(=O)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)OCCCC 17211198 PYJMIPFOSSSQPP-CRWXNKLISA-N 298.379 2.467 0 1 CEAF COc1c(C)c(OCC=C(C)C(=O)O)cc2c1COC2=O 2356414543 YVGREWMREWDOGD-UHFFFAOYSA-N 292.287 2.084 0 1 CEAF CC1(C)CC[C@H](O)[C@]2(C)[C@@H]3COC(=O)C3=CC[C@H]12 2356396982 CARRQZUFRIOSMY-MCYUEQNJSA-N 250.338 2.293 0 1 CEAF O=C1c2ccccc2[C@]2(c3ccccc3)N1CC[S@@]2=O 6582027 SUSRXUJHVADUOT-OXQOHEQNSA-N 283.352 2.106 0 1 CEAF CS[C@H]1NC(=O)n2cnc(Cc3ccc(C)cc3)c2N1 27108852 SPIBNPNJSKRZFR-CYBMUJFWSA-N 288.376 2.412 0 1 CEAF CC(=CCC[C@](C)(O)[C@@H]1CC[C@@](C)(O)[C@@H]1C)C(=O)O 2356478984 ZPWDBKOJTSRRKI-GBOPCIDUSA-N 270.369 2.346 0 1 CEAF C[C@@H]1C(=O)O[C@H]2C[C@]3(C)CC[C@@H](O)[C@H](C)C3=C[C@H]21 2356573742 YYFKBQHEOQEXAG-KHYORFNHSA-N 250.338 2.291 0 1 CEAF COC(=O)c1ccc2nc3scc(C)c3c(=O)n2c1 27993177 JKJMUHKJWBMNFN-UHFFFAOYSA-N 274.301 2.004 0 1 CEAF CO[C@@H]1C=C[C@@]23CCN(Cc4cc5c(cc42)OCO5)[C@@H]3C1 1584275 HATSAIPBKRRCME-CSMYWGQOSA-N 285.343 2.216 0 1 CEAF biogenic O=C(c1ccccc1)c1cc2n(c1)[C@H](C(=O)O)CC2 71927969 WWBPHJQDGPYMKR-ZDUSSCGKSA-N 255.273 2.291 0 3 CEAF in-vitro O=C(O)[C@@H]1C[C@H](Sc2cccc(Cl)c2)CN1 71331153 QZKUSMLDZKMOET-UWVGGRQHSA-N 257.742 2.247 0 1 CEAF O=P(O)(O)Cc1ccc(OCc2ccccc2)cn1 72109274 MIDDHYDBTCCBTN-UHFFFAOYSA-N 279.232 2.338 0 1 CEAF COc1ccc2[nH]cc(C(=O)NC3C[C@@H]4CC[C@H](C3)N4)c2c1 43011080 YGIAISDOARLTNV-FOSCPWQOSA-N 299.374 2.189 0 1 CEAF Nc1nc(N)c2c(CCCc3ccccc3)c[nH]c2n1 45387277 BIVQLAFMRORPJB-UHFFFAOYSA-N 267.336 2.298 0 1 CEAF COC(=O)/C(C)=C/COc1ccc(CCCO)cc1 223878342 XOXPBZLYTXFSDJ-FMIVXFBMSA-N 264.321 2.110 0 1 CEAF O[C@]12[C@H]3[C@@H]4[C@@H]5[C@@H]6C[C@@H]([C@H]53)[C@@H]1[C@@H]6[C@H]4N2CC1CCCCC1 254133017 RRBNCHNWWUXYEM-OJDFKJTGSA-N 271.404 2.327 0 1 CEAF Nc1cccc(Cn2nc(Oc3ccccc3)oc2=O)c1 473137233 XBXJIQLJWDYRGA-UHFFFAOYSA-N 283.287 2.259 0 1 CEAF COc1cc2nc(-c3c[nH]ccc3=N)[nH]c2cc1C 587249093 GSKZVHMVGLRCKG-UHFFFAOYSA-N 254.293 2.354 0 1 CEAF Nc1cccc(-c2nc3ccc(CO)cc3[nH]2)c1C(=O)O 587249840 KNNWZRJTAGPHOR-UHFFFAOYSA-N 283.287 2.003 0 1 CEAF COc1cc2c3c(c1)O[C@@]1(CCC[C@H](CO)C1)[C@@H](C2)C3=O 587450456 LZTSHWGQDHZIIQ-SIMVJXQJSA-N 288.343 2.364 0 1 CEAF CNC(=O)[C@@H]1C[C@H]1c1nc2cc(Cl)cc(C)c2[nH]1 587235541 OEPRDXWKERQAJN-RKDXNWHRSA-N 263.728 2.374 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccnn1C)O2 587391635 OAFDODMBKNDKIN-HNNXBMFYSA-N 271.320 2.191 0 1 CEAF COc1ccc(Cc2nc3cnncc3[nH]2)c(F)c1 587148409 GMBYRYSUCGPIRM-UHFFFAOYSA-N 258.256 2.091 0 1 CEAF Oc1cccc([C@H](O)c2nc3ccc(Cl)nc3[nH]2)c1 586888779 CTEXQVSPNGTAML-NSHDSACASA-N 275.695 2.399 0 1 CEAF c1ccc2c(c1)ncc1nc(CC3OCCO3)[nH]c12 586908625 OXBRRVHCDDHGGR-UHFFFAOYSA-N 255.277 2.027 0 1 CEAF CC[C@@]1(c2nccn2C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587431413 OMFWLZVHPAPNHF-SJKOYZFVSA-N 298.342 2.482 0 1 CEAF COc1ccc(C2=C(O)C(=O)N3CCCC[C@H]23)cc1 1857766819 MOQIENPWZOXBDC-GFCCVEGCSA-N 259.305 2.359 0 1 CEAF O=c1oc(Oc2ccc(F)cc2)nn1-c1cccc(O)c1 169326833 QHNFDYNBXFOJDM-UHFFFAOYSA-N 288.234 2.463 0 1 CEAF CCN1c2cc(N)ccc2N(C)C(=O)c2cccnc21 5842614 ZUKYCLFDJPLTJI-UHFFFAOYSA-N 268.320 2.412 0 1 CEAF C[C@H](c1ccccc1)n1cc2[nH]c(N(C)C)ncc-2c1=O 1857579428 DKPZWBTZBRAXJU-LLVKDONJSA-N 282.347 2.352 0 1 CEAF CCc1nn2ncccc2c1-c1ccnc(NC2CC2)n1 34371768 RPRZAINAFJBVOV-UHFFFAOYSA-N 280.335 2.323 0 1 CEAF CC1=C2C[C@@H]3C(C)(C)CC[C@H](O)[C@@]3(C)C[C@@]2(O)OC1=O 2356508439 XCZOLMSEKNEVSJ-GUYJKWIASA-N 280.364 2.146 0 1 CEAF CC(=CCC(=O)O)CC=CC[C@H](C)[C@@H](O)CC(=O)O 2356597465 IJESKJBEGUUTIB-RYUDHWBXSA-N 270.325 2.216 0 1 CEAF CC[C@H](NC(C)C)[C@@H](O)c1cc(O)cc2[nH]c(=O)ccc12 27718359 JHLIBIJQWPLLFZ-BBRMVZONSA-N 290.363 2.044 0 1 CEAF C[C@@H]1CCC2=C(COC2=O)[C@@H]2CC(C)(C)[C@@H](O)[C@H]12 2356823223 GJYUZTXDAIRNMY-LGOOBZPGSA-N 250.338 2.293 0 1 CEAF NC(=O)C[S@@](=O)Cc1ccccc1-c1ccccc1F 73333892 WJIVTRPUIKHMPC-HXUWFJFHSA-N 291.347 2.227 0 1 CEAF O=C(O)c1cccc(-c2cccc(O)c2)c1C(=O)O 45245840 RFLBYSFLBRQMSE-UHFFFAOYSA-N 258.229 2.456 0 1 CEAF CC(C)[C@@H]1CC[C@@](C)(O)[C@H]2CC[C@](C)(O)[C@@H]2C1=O 238788398 FIJZSDQXBFFNQT-JVSQWTDWSA-N 254.370 2.150 0 1 CEAF CC(=O)O[C@@H](Cc1ccc(O)cc1)C(=O)CC(C)C 145536383 MBBUAYGAOIYKHW-HNNXBMFYSA-N 264.321 2.482 0 3 CEAF O[C@@H](c1nc2cc(F)cc(F)c2[nH]1)C1CCOCC1 586913470 LRNQDLSXSSRBBE-GFCCVEGCSA-N 268.263 2.301 0 1 CEAF COC(=O)c1ccc2nc(C3CCC(N)CC3)[nH]c2c1 587256040 ASLVHLLNQZFRCT-UHFFFAOYSA-N 273.336 2.334 0 1 CEAF Cc1c(-c2nc3cnncc3[nH]2)oc2c1[C@@H](O)CCC2 586904718 YRNMKEUFGKDKDB-JTQLQIEISA-N 270.292 2.291 0 1 CEAF COC(=O)CC[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587399205 JQILPVDONHEEDO-OAHLLOKOSA-N 277.320 2.254 0 1 CEAF Oc1nc(O)c2ccc(-c3ncc(F)cc3Cl)nc2n1 587370863 YIPDKNQTGVOPGM-UHFFFAOYSA-N 292.657 2.291 0 1 CEAF CC(C)(O)c1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1 587560405 HHAUQNAIRCTWMX-UHFFFAOYSA-N 297.314 2.330 0 1 CEAF C[C@H]1C(=O)CC[C@@H]1Cc1nc2cc3c(cc2[nH]1)OCO3 587961035 DEWNYRSSFMWRCF-RKDXNWHRSA-N 272.304 2.449 0 1 CEAF COc1ccc2nc(CCc3cccc(O)c3)[nH]c2n1 586896573 UKLVGXWMRLEKIZ-UHFFFAOYSA-N 269.304 2.457 0 1 CEAF Oc1nncc2nc([C@@H]3C[C@H]3c3cccc(F)c3)[nH]c12 587160325 AXIHKDAILRNAKK-VHSXEESVSA-N 270.267 2.469 0 1 CEAF Brc1nccc2nc(C3=COCC3)[nH]c12 586914032 YVUSAXXFEGZCAX-UHFFFAOYSA-N 266.098 2.482 0 1 CEAF CC(=O)c1sc2c(c1C)C(=O)N/C(=C/Cl)N2 958054869 SSXACCMOXQZJLQ-UTCJRWHESA-N 256.714 2.452 0 1 CEAF O[C@@]12C[C@H]3[C@H]4[C@@H]5C[C@H]6[C@@H]([C@H](NCc7ccccc7)[C@H]1[C@H]3[C@@H]46)[C@H]52 169362910 AHNAXRVAXYZGBG-BZYKGLMGSA-N 293.410 2.284 0 1 CEAF CCCc1c(O)cc2oc3cccn3c(=O)c2c1O 10070 YQSIAZNAZOFJPJ-UHFFFAOYSA-N 259.261 2.409 0 1 CEAF COc1ccc2ccc3c(c2c1)C[C@H](NC(C)=O)CO3 3915930 NKGCVBIDCXBBQV-LBPRGKRZSA-N 271.316 2.288 0 1 CEAF COc1ccc2c(c1)-c1cc(=O)c(C(=O)O)cn1[C@H](C)C2 584626553 RJTIIANHCILUOG-SECBINFHSA-N 285.299 2.339 0 1 CEAF COC1(OC)c2ccccc2[C@@]2(O)c3ccccc3C(=O)[C@H]12 1619736 XMAFWSHOTJIKIO-IRXDYDNUSA-N 296.322 2.194 0 1 CEAF O=C(NC1CCCCC1)c1nc(-c2ccncc2)no1 6841696 UWNYWGFIXPZZCR-UHFFFAOYSA-N 272.308 2.194 0 1 CEAF COC(=O)[C@@H]1[C@H]2C[C@@H]3CC[C@H]1N3C/C2=C\c1cccnc1 100041734 VLOHMAQWBNIHQH-FUYQYJRGSA-N 284.359 2.121 0 1 CEAF O=C(O)[C@@]12N[C@@H](Cc3ccccc31)c1ccccc12 26012124 OQFHKXAWMIOICI-GOEBONIOSA-N 251.285 2.215 0 1 CEAF CC(C)(O)[C@@H]1CC[C@](C)(c2ccc(C(=O)O)cc2O)O1 2356717396 QIBHUHQNTPBVNF-SWLSCSKDSA-N 280.320 2.256 0 1 CEAF CCc1nn(CCO)c(CC)c1Oc1cc(C)ccn1 45255498 NLCZJROOFOBIRJ-UHFFFAOYSA-N 275.352 2.496 0 1 CEAF c1cc(-c2ccnc(NCCCn3ccnc3)n2)ccn1 45352946 JITVSHQKRHAWQI-UHFFFAOYSA-N 280.335 2.237 0 1 CEAF CCCCNC(=O)Oc1ccc(C(=O)OC)cc1 42965642 VWBUXQIXDKIMJH-UHFFFAOYSA-N 251.282 2.362 0 1 CEAF COc1ccc(-c2cccc3c2CC[C@@H](N)C(=O)C3)cn1 473084898 UQHALKDSIKDUBU-OAHLLOKOSA-N 282.343 2.142 0 1 CEAF O=C1c2ncccc2[C@H](CCO)N1Cc1ccccc1 299852566 UULDTFBRBLYMBY-AWEZNQCLSA-N 268.316 2.161 0 1 CEAF CC[C@@H](C(=O)Nc1cccc(Cl)c1)N1C(=O)CCC1=O 653840727 VCGWFXKMKHEPFZ-NSHDSACASA-N 294.738 2.206 0 1 CEAF NC1CC(Cc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)C1 587255117 FMEYCAOKRVGOPU-UHFFFAOYSA-N 281.262 2.164 0 1 CEAF FC(F)=C(C[C@@H]1CCCN1)c1nc2cncnc2[nH]1 587087605 DZSPLVHDKDAUGN-ZETCQYMHSA-N 265.267 2.103 0 1 CEAF N=c1[nH]cc2nc(/C=C\c3ccc(F)cc3F)nc-2[nH]1 587151024 PBZWVNUXSFAKBB-RQOWECAXSA-N 273.246 2.166 0 1 CEAF O=C(O)/C=C1/NN(Cc2ccccc2)C(=O)c2ccccc21 957741166 ZSMBXXJZMUDIKD-XNTDXEJSSA-N 294.310 2.273 0 1 CEAF C[C@@H](O)CCC/C=C/C[C@H](O)/C=C/C=C/C(=O)O 15117406 OEZQQSZLPKFDKK-RBDWYWNSSA-N 254.326 2.042 0 1 CEAF CCOC(=O)[C@H]1C(C)=Nc2ncnn2[C@@H]1c1cccs1 169690591 MJXIHJLOVKCYGN-WDEREUQCSA-N 290.348 2.214 0 1 CEAF Cc1ccccc1OCC(=O)Nc1ccc2nnn(C)c2c1 1857575440 OBCLEBRRPCDSPM-UHFFFAOYSA-N 296.330 2.294 0 1 CEAF CCOC(=O)N1CCC(c2nc(C)sc2C(=O)O)CC1 4101300 SUHFSBJVCXXKQE-UHFFFAOYSA-N 298.364 2.486 0 3 CEAF CCOCCCNC(=O)C1=C(C)C(=O)OC12CCCCC2 6772399 CJKAXNTUMMSGMC-UHFFFAOYSA-N 295.379 2.105 0 1 CEAF CC(C)NC(=O)Nc1cn(C)c(=O)c2ccccc12 6931930 VQHAGSSQJVTWKK-UHFFFAOYSA-N 259.309 2.068 0 1 CEAF S=C(NCc1ccc2c(c1)OCO2)c1ccccn1 26997989 OWFAGBDAVSNGCJ-UHFFFAOYSA-N 272.329 2.276 0 1 CEAF Cc1sc2c(c1Cl)CN1C(=N2)NC(=O)[C@@H]1C 27215875 MKTWJQNXHRCDLU-BYPYZUCNSA-N 255.730 2.031 0 1 CEAF Nc1cccc(Oc2nn3c(N)nnc3c3ccccc23)c1 64453437 CWQWQOLLTONWDI-UHFFFAOYSA-N 292.302 2.234 0 1 CEAF CCc1nnc2c(NC(C)=O)nc3cc(Cl)ccc3n12 26293337 HWXCHJLCJWXJNR-UHFFFAOYSA-N 289.726 2.452 0 1 CEAF CC(C)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@](C)(O)C[C@@]12O 2356529575 LTYSCRGHSLEUTB-YYFQZIEXSA-N 256.386 2.086 0 1 CEAF CO[C@@H]1O[C@]2(O)CCC3=C[C@H](O)C[C@H](C)[C@]3(C)[C@H]2[C@H]1C 2356533975 VNYFBYDPZXXVGG-AHEYXEPDSA-N 282.380 2.057 0 1 CEAF CC(=O)N1C[C@@]23O[C@@H](C[C@@H]2CC12CCCCCC2)[C@H]1O[C@H]13 504043960 HBSVSXMSHFCYOY-JRBZFYFNSA-N 291.391 2.257 0 1 CEAF biogenic CC(=O)[C@H]1[C@@H](O)C[C@@H]2[C@@H]1[C@H](C(C)C)CC[C@@]2(C)O 36378792 SCPKNPXTPRNPOH-JLZCTACVSA-N 254.370 2.006 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ncc(C)[nH]1)O2 587396022 IQHYMVKRXYEJRO-LBPRGKRZSA-N 257.293 2.315 0 1 CEAF COc1ccc2c(c1)Cc1cc3c(O)nc(O)nc3nc1-2 587561660 UOMICJLIWUYNBR-UHFFFAOYSA-N 281.271 2.016 0 1 CEAF C[C@H](F)[C@@H](N)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587123083 HQQLMPRYDMMILF-STHAYSLISA-N 297.643 2.335 0 1 CEAF Nc1ncnc2[nH]c([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)nc12 586892213 VJEIXEZKKDRKNV-WSHGPQCASA-N 269.352 2.403 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(CO)ccn1)O2 587394083 QJRLPXFMFKYAQX-HNNXBMFYSA-N 284.315 2.171 0 1 CEAF Oc1ccc(O)n1NCc1ccccc1Br 587941982 WRXHVSZCPSUCDQ-UHFFFAOYSA-N 283.125 2.406 0 1 CEAF CN1C(=O)/C(=C\Br)Nc2cc(F)ccc21 957650935 PAGCSLFDMOZMDR-VMPITWQZSA-N 271.089 2.450 0 1 CEAF O=C1c2ccccc2C[C@]12NCCc1nc3ccccn3c12 962986545 IPCFRUANMWWBFT-GOSISDBHSA-N 289.338 2.114 0 1 CEAF CCCCC(=O)N1CCC[C@@]2(O)c3ccccc3N(C)[C@@H]12 1857600587 RYMORYALUZSZOV-DLBZAZTESA-N 288.391 2.463 0 1 CEAF CCCCc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1 1575021 PCJOVXVEEYNISX-UHFFFAOYSA-N 273.384 2.215 0 1 CEAF in-vitro CC(C)[C@@H]1C=C[C@](C)(O)CCC=C(CO)C[C@H]1O 2356383372 KNKUQTYESRPETI-RRFJBIMHSA-N 254.370 2.029 0 1 CEAF CC(C)COC(=O)N(C)c1nc2ccccc2c(=O)o1 27548079 HTVAQWWUWWYKIY-UHFFFAOYSA-N 276.292 2.417 0 1 CEAF NC(=O)c1cccc2c(NCc3cccc(F)c3)ncnc12 114348109 KCAURAAIHCEWSW-UHFFFAOYSA-N 296.305 2.480 0 1 CEAF Cn1nc(N)cc1-c1cc(Br)c2c(c1)OCO2 64746424 OZBMCGHXSVNTHG-UHFFFAOYSA-N 296.124 2.161 0 1 CEAF in-vitro CC(=O)O[C@@H]1C[C@]2(C)[C@@H]3C[C@](C)(CO)C[C@@H]3C[C@](C)(O)[C@@H]12 2356722360 FISMSZAHUNMKHS-QWEMONOLSA-N 296.407 2.124 0 1 CEAF CC(C)[C@@H]1C[C@]2(C)[C@H](CC1=O)C(=O)C[C@@H](O)[C@@H]2C 2356799156 UBRWQSQZRBKSND-RSPOJEKHSA-N 252.354 2.214 0 1 CEAF C[C@@H]1C(=O)N=C2Nc3sc4c(c3CN21)CCCC4 27212815 GSMRHWWIMKRZLQ-SSDOTTSWSA-N 261.350 2.139 0 1 CEAF COc1ccc(-c2cn([C@H]3CCCC3=O)nn2)cc1 66262984 OBWWHEGSHPFSKE-ZDUSSCGKSA-N 257.293 2.248 0 1 CEAF C/C(=C\c1ccccc1)[C@@H]1C[C@H]1N[C@H]1CCNC(=O)C1 1911583479 DYCSAVIFWHCIDK-NZXJIFNZSA-N 270.376 2.347 0 1 CEAF O=C1CCC(c2ccccc2)=NN1CN1CCCC1 49808031 WQBHUQLRIUYKJT-UHFFFAOYSA-N 257.337 2.066 0 1 CEAF Cc1cc(-c2ccccn2)c2c(N)c(C(N)=O)sc2n1 45302316 NVVIGUXTEACHPB-UHFFFAOYSA-N 284.344 2.348 0 1 CEAF Fc1cccc(Sc2nccc(N3CCNCC3)n2)c1 84739660 BTIMKDLQOJYTJL-UHFFFAOYSA-N 290.367 2.177 0 1 CEAF c1ccc(CN[C@]23O[C@H]4[C@H]5[C@@H]2[C@H]2C[C@@H]5[C@@H]5[C@@H]2[C@@H]3[C@H]45)cc1 195193753 AVESFRBKERIICX-GHWIEOMXSA-N 265.356 2.259 0 1 CEAF O=C(Nc1ccc2c(c1)C=CS(=O)(=O)O2)c1ccco1 299851734 JDEJEKZOHJQDAD-UHFFFAOYSA-N 291.284 2.225 0 1 CEAF Cc1nc2ccccn2c1-c1ccc2c(O)nc(O)nc2n1 587556730 YKIOZFSTJBLRFF-UHFFFAOYSA-N 293.286 2.059 0 1 CEAF Oc1nc(O)c2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c2n1 587961772 UFGDUAJLVLWFLV-UWVGGRQHSA-N 282.303 2.110 0 1 CEAF Nc1ccnc2[nH]c(C[C@@H]3CCc4occc4C3=O)nc12 586907957 PDORUAITKKGWMD-QMMMGPOBSA-N 282.303 2.121 0 1 CEAF COC(=O)c1cccc2nc([C@@](C)(O)C(C)C)[nH]c12 586890458 PKVHKKFXMJPXCS-AWEZNQCLSA-N 262.309 2.213 0 1 CEAF N=c1[nH]ccc2nc(C(C[C@@H]3CCCN3)=C(F)F)[nH]c12 587088579 PFSYWHBZYWDHLB-ZETCQYMHSA-N 279.294 2.120 0 1 CEAF Cc1c(N)c(O)c(C)c2c1CC[C@H]1[C@H](C)C(=O)O[C@@H]21 1772610789 WQHVGJIEKAISOG-MRCLBUSBSA-N 261.321 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0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnn3ncccc13)O2 587394338 FGJHGBBYFWCLBK-HNNXBMFYSA-N 294.314 2.326 0 1 CEAF CCOC(=O)Cc1ccc2nc([C@H]3CCOC3)[nH]c2c1 586911730 MBFHIRKFPSNWAU-NSHDSACASA-N 274.320 2.172 0 1 CEAF CCOC(=O)[C@@H]1C[C@H]1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587400560 QVZCYYKKULAOIF-RULNRJAQSA-N 289.331 2.110 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]31 587561676 JWPYAOMISLZUQY-AJSHEINVSA-N 255.277 2.047 0 1 CEAF N[C@@H](c1nc2cccc(OC(F)(F)F)c2[nH]1)C1COC1 587255915 UUDZYHNAYIFIMS-SECBINFHSA-N 287.241 2.108 0 1 CEAF Nc1ncccc1Cc1nc2ccc(F)c(F)c2[nH]1 587253862 MUWWETVURJELQF-UHFFFAOYSA-N 260.247 2.409 0 1 CEAF N=c1[nH]ccc2nc(-c3cc(F)nc(N4CCCC4)c3)[nH]c12 587177160 AOBYAMFMFNPEEF-UHFFFAOYSA-N 298.325 2.172 0 1 CEAF CN=c1nc(Cc2cc3c4c(cccc4n2)CC3)[nH]s1 587360632 OVCNZKXUIJHIFF-UHFFFAOYSA-N 282.372 2.239 0 1 CEAF C[C@H](c1ccccc1)c1cc2c(nn1)CCNCC2 1857539798 YPKBSOBJHHNKTF-GFCCVEGCSA-N 253.349 2.317 0 1 CEAF Cc1sc(-c2cnccn2)nc1OCCCN(C)C 1857768841 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XQOSAFWHSXYBKM-HNNXBMFYSA-N 272.300 2.351 0 1 CEAF N=C(N)Nc1nnc(-c2ccccc2Cl)s1 28012275 AAYMQISUQRGTPG-UHFFFAOYSA-N 253.718 2.164 0 1 CEAF CCNCc1nc2c3ccccc3ncc2n1CCCO 72175116 SQLGWKPLVKYASX-UHFFFAOYSA-N 284.363 2.076 0 1 CEAF Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1ncc[nH]1 45484394 MPFGXCBILYZLOX-YVMONPNESA-N 259.290 2.444 0 1 CEAF CN(C)C(=O)c1cc2ccc3occc3c2oc1=O 49032972 TXZFHJHFWMQGJR-UHFFFAOYSA-N 257.245 2.241 0 1 CEAF COc1ccc(-c2cnc3ccc(NCCCO)nn23)cc1 147328484 SFIKFYVVFANNGV-UHFFFAOYSA-N 298.346 2.199 0 1 CEAF Nc1nc(-c2nnc(S)n2-c2ccccc2)cs1 96916423 GSPRIWRZXCKHOT-UHFFFAOYSA-N 275.362 2.262 0 1 CEAF c1cncc(CN[C@@H]2[C@H]3[C@@H]4C[C@@H]5[C@@H]6C[C@@H]([C@@H]3[C@@H]64)[C@H]25)c1 261085994 CNPQMMDLXZBMLB-BKUIDIFBSA-N 252.361 2.318 0 1 CEAF COc1ccc(CCC(=O)CC(C)=O)cc1OC 299859244 FPGIVNHBGSSKHP-UHFFFAOYSA-N 250.294 2.185 0 1 CEAF O[C@H](c1nc2cc(F)c(F)cc2[nH]1)C1CCOCC1 586914252 YAQPLTVOHRMNFC-LBPRGKRZSA-N 268.263 2.301 0 1 CEAF Nc1cnc(-c2nc3cnc(C(F)(F)F)cc3[nH]2)nc1 587252777 LZJCDPSFZBRIHF-UHFFFAOYSA-N 280.213 2.016 0 1 CEAF CNC(=O)[C@@H]1C[C@H]1c1nc2ccc(OC(C)C)cc2[nH]1 587235602 OVNAJPRCXXMJCW-GHMZBOCLSA-N 273.336 2.200 0 1 CEAF COc1cnc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)nc1 587393892 NXXANPGPKUMQJR-CYBMUJFWSA-N 285.303 2.082 0 1 CEAF Brc1cccc2nc(CC3OCCO3)[nH]c12 586907064 COWXARSPNXGOCN-UHFFFAOYSA-N 283.125 2.241 0 1 CEAF COc1cc2c3c(c1)O[C@H](c1cnc(O)s1)[C@@H](C2)C3=O 587454696 ZOEKVOFUALFUGH-SDBXPKJASA-N 289.312 2.346 0 1 CEAF O=C1CSC[C@H](c2nc3cccc(Cl)c3[nH]2)N1 587044410 VURQOKGCTWNQDU-MRVPVSSYSA-N 267.741 2.120 0 1 CEAF CCCNC(=S)n1ncc2ccc(Cl)cc2c1=O 587654683 NCAHYAVBYSJKSB-UHFFFAOYSA-N 281.768 2.183 0 1 CEAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(C)[C@H](N)C(C)C 963609441 NJAUTMOWFURBEB-JECHBYEQSA-N 292.423 2.437 0 1 CEAF COC(=O)/C(=C/c1ccc(C)cc1)C[P@@H](=O)O 1772598696 WJYDQTNRHGSQKH-YRNVUSSQSA-N 254.222 2.018 0 1 CEAF COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@@H]1[S@@]2=O 169362640 CKWPMAZZBMOCAS-MJLGCCKJSA-N 276.357 2.297 0 1 CEAF C[Si](C)(CC[C@H]1COC(N)=N1)c1cccc(Cl)c1 169940079 BYEUHMNDLCLUNV-NSHDSACASA-N 282.847 2.359 0 1 CEAF COC(=O)/C=C/[C@@H](CC1CCCC1)NC(=O)C(F)(F)F 206037221 VJZAPSOMWFPZBV-FGEFZZPRSA-N 293.285 2.343 0 3 CEAF O=C(O)CCCc1nc(O)c2cc3c(cc2n1)CCC3 1857745203 YNLGPPTXKIANSQ-UHFFFAOYSA-N 272.304 2.231 0 1 CEAF COc1ccc(Cl)c2c1C[C@H](NC(C)=O)CC2 13781231 RPFAHIBMSGEDKM-SECBINFHSA-N 253.729 2.342 0 1 CEAF Nc1cccc(-c2cn3nc(-c4ccco4)nc3c(N)n2)c1 28526621 QDCZYKOVDDFWEU-UHFFFAOYSA-N 292.302 2.216 0 1 CEAF COC(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)C[C@@H]2CC[C@@H]1N2C 100739559 GNESBMMZVPTREH-DRPJVOAASA-N 289.375 2.435 0 1 CEAF C[C@]12C(=O)N(c3ccccc3C(=O)O)C(=O)[C@@H]1[C@H]1C=C[C@H]2C1 102000130 YVSRNXBYRZALSN-MUKFZQMOSA-N 297.310 2.086 0 3 CEAF CN1C(=O)[C@@]2(c3ccccc3)C[C@@H]1C(=O)Nc1ccccc12 26752234 DABKCOIMTPVKKO-CRAIPNDOSA-N 292.338 2.156 0 1 CEAF CC(=CC=C[C@H](O)CC=C[C@@H]1CC(C)=CC(=O)O1)CO 2356520345 KBBRBALEDSNXLG-LSDHHAIUSA-N 278.348 2.050 0 1 CEAF O=C1NC(=O)c2cc(OCCc3ccccc3)ccc21 72113182 RSQYUPDAQKZEBV-UHFFFAOYSA-N 267.284 2.192 0 1 CEAF NC(=S)N1N=C(c2ccc[nH]2)C[C@H]1c1ccccc1 49031212 XFGSCPOSXSDSIE-ZDUSSCGKSA-N 270.361 2.409 0 1 CEAF O=C(CC(=O)OCc1ccccc1)NOCc1ccccc1 473154427 HISLQLOGAVVSHS-UHFFFAOYSA-N 299.326 2.368 0 1 CEAF Oc1ccc(C2(c3nc4cncnc4[nH]3)CC2)cc1 586898039 FUBGWROMLYYNFB-UHFFFAOYSA-N 252.277 2.138 0 1 CEAF COc1cc2nc(Cc3cccnc3N)[nH]c2cc1C 587253155 AWLNVAHVOGUERV-UHFFFAOYSA-N 268.320 2.448 0 1 CEAF Nc1ccc2oc(-c3nc4cnnc(O)c4[nH]3)cc2c1 587252792 MVJJREJVRVGLEU-UHFFFAOYSA-N 267.248 2.054 0 1 CEAF Nc1ccc(-c2ccc3c(O)nc(O)nc3n2)c(Cl)c1 587368555 LLAQCSBMWFRJIF-UHFFFAOYSA-N 288.694 2.339 0 1 CEAF COc1cc2c3c(c1)O[C@H](c1c[nH]c(=N)s1)[C@@H](C2)C3=O 587450693 HJGXJXLIWMKFRA-SDBXPKJASA-N 288.328 2.053 0 1 CEAF CCCCN1C(=O)c2cc(OC)cc(OC)c2C1=O 1772607328 BSBUADIHPYCTDF-UHFFFAOYSA-N 263.293 2.100 0 1 CEAF CCCN(CCC)[C@H]1CCn2c(CO)ccc2C1 13642112 FFZALGRQJRVCKO-ZDUSSCGKSA-N 250.386 2.417 0 1 CEAF Cc1nc2c(cc1-c1ccncc1)SCC(=O)N2 13733700 RRWZOVNYAGGJGW-UHFFFAOYSA-N 257.318 2.496 0 1 CEAF CCCCOc1nsnc1O[C@@H]1CN2CCC1CC2 13777541 YSEQRLSBTQYPQO-LLVKDONJSA-N 283.397 2.190 0 1 CEAF CN(C)C(=O)Cn1c(-c2ccsc2)nc2cccnc21 13824804 UPOWEABEXYWKDS-UHFFFAOYSA-N 286.360 2.248 0 1 CEAF O=C(NC1CC1)[C@H]1Cc2c(sc3ccccc23)CN1 13833803 UMBOFHZUYYRJLV-GFCCVEGCSA-N 272.373 2.194 0 1 CEAF Oc1nc2ccc(Cl)cc2c2nc([C@H]3CCCO3)nn12 13860987 FQNUUSRLNIBTES-SNVBAGLBSA-N 290.710 2.488 0 1 CEAF CN1[C@H]2CC[C@@H]1CC(OC(=O)c1c[nH]c3ncccc13)C2 16052691 WQGFCATXRXQKNB-FOSCPWQOSA-N 285.347 2.345 0 1 CEAF in-vitro COc1ccc2ccc(O)c3c2c1C[C@@H](NC(C)=O)C3 13757227 JIXXFNOCKFNFDO-NSHDSACASA-N 271.316 2.157 0 1 CEAF O=C(O)c1ccc(N2NC(c3ccccc3)=C[C@@H]2O)cc1 214933 IRFKBNZZJNPYCJ-HNNXBMFYSA-N 282.299 2.069 0 1 CEAF CC(C)(C)C12COC(c3ccc(N)cc3)(OC1)OC2 1656879 PIGRCEILADLICK-UHFFFAOYSA-N 263.337 2.489 0 1 CEAF COCCNc1ncnc2oc(-c3ccccc3)nc12 28105209 VYUMYQQFEYDJIZ-UHFFFAOYSA-N 270.292 2.343 0 1 CEAF Nc1ccc2c(c1)CN1CN2Cc2cc(N)ccc21 103179889 LRLKZMWOIWQJEF-UHFFFAOYSA-N 252.321 2.149 0 1 CEAF CCOC(=O)c1c(Cl)c2ccc(C)nc2n(C)c1=O 26388329 PLAKXIKBDVDBBF-UHFFFAOYSA-N 280.711 2.072 0 1 CEAF Cn1cc(C(=O)c2ccc(F)cc2)cc1/C=C/C(=O)O 26718077 ADBKVIWBVGXKIW-VOTSOKGWSA-N 273.263 2.493 0 1 CEAF NC1=N[C@@H](CCOc2cccc(OC(F)(F)F)c2)CO1 117251223 ARHKWSCPQQSWOQ-QMMMGPOBSA-N 290.241 2.068 0 1 CEAF CCCC[C@H]1C(=O)N=C(N)N1C(=O)OCc1ccccc1 26729722 KOGHNMOZRGHFGL-LBPRGKRZSA-N 289.335 2.039 0 1 CEAF C[C@@H](c1cc2ccccc2s1)N(O)C(=O)NCC(=O)O 29566826 FPEHSHNWNLNUKL-QMMMGPOBSA-N 294.332 2.448 0 1 CEAF CC(=O)O[C@@H]1[C@@H]2[C@H]([C@@H]3[C@@H]1C3(C)C)[C@@](C)(O)CCC[C@@]2(C)O 2356721494 GMVSBFBQBSROPT-RQESDJTBSA-N 296.407 2.122 0 1 CEAF Nc1n[nH]c2nc(Oc3ccc(F)cc3F)ncc12 71340570 RUIZQALVVUTTNR-UHFFFAOYSA-N 263.207 2.006 0 1 CEAF CCOC(=O)c1cc2c(nc1N)-c1ncccc1CC2 31841695 JNYAMUURIHRZEU-UHFFFAOYSA-N 269.304 2.001 0 1 CEAF Cc1cc(Nc2ccc(Cl)cc2)n2nc(CO)nc2n1 73312187 WISAAWKAAYPHGE-UHFFFAOYSA-N 289.726 2.322 0 1 CEAF CC(C)Cc1nc2nc(N(C)C(C)C)ccc2[nH]c1=O 82231446 ZHIUDZONIZWPFM-UHFFFAOYSA-N 274.368 2.361 0 1 CEAF C=CC(=O)NC1=NC=C2N=CN=C(Nc3cccc(C)c3)[C@H]21 40408681 HYHLNIMUQCRUCB-CQSZACIVSA-N 293.330 2.019 0 1 CEAF CSc1ncnn1CC(=O)CCc1ccccc1 87722450 SKONRXZWOFDWDF-UHFFFAOYSA-N 261.350 2.202 0 1 CEAF COc1ccc2c(c1)n(O)c(-c1ccccc1)c(N)[n+]2=O 377841263 DUURFKKRYOKSHH-UHFFFAOYSA-N 284.295 2.051 0 1 CEAF CCc1nn(CCO)nc1Cc1cc(C)cc(C)c1 653873534 VHKMETHJAFQRAQ-UHFFFAOYSA-N 259.353 2.040 0 1 CEAF N=C(N)Nc1ccc(CCNc2cnc3ccccn23)cc1 653795217 BIWPRVLOMSLUSN-UHFFFAOYSA-N 294.362 2.294 0 1 CEAF COc1nccc2nc(C[C@H]3CCC(=O)[C@H]3C)[nH]c12 587960735 AYQOQRXNBLMQCN-DTWKUNHWSA-N 259.309 2.124 0 1 CEAF CC(=O)NC1(c2nc3c(N)ccnc3[nH]2)CCC(C)CC1 587233704 AILXDYSQNMKVIL-UHFFFAOYSA-N 287.367 2.082 0 1 CEAF Cc1cc(F)c2[nH]c([C@@H](O)C3CCOCC3)nc2c1 586913628 OBRFQJPNYIDANN-ZDUSSCGKSA-N 264.300 2.470 0 1 CEAF COC(=O)Nc1ccc(-c2nc3c[nH]c(=N)cc3[nH]2)cc1 587244065 WHRCJGVNTATOHD-UHFFFAOYSA-N 283.291 2.216 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c[nH]c(=N)s1)O2 587411214 BXDIBIPQNPWWGX-JTQLQIEISA-N 275.333 2.153 0 1 CEAF CCCc1c(O)ccc2c1O[C@H](c1ncnn1C)CC2=O 587475504 MOBPXJVXKDTJKK-ZDUSSCGKSA-N 287.319 2.180 0 1 CEAF COc1nccc2nc(-c3cnc([C@H](C)O)s3)[nH]c12 587021624 JHLJIFAJYPGLOO-LURJTMIESA-N 276.321 2.143 0 1 CEAF N=c1cc2nc(-c3cc(F)c(F)c(N)c3F)[nH]c2c[nH]1 587136080 BQLJTCOPJXPVNK-UHFFFAOYSA-N 279.225 2.037 0 1 CEAF Nc1ccnc2[nH]c([C@H]3C[C@H]4C=CC[C@@H](C3)C4=O)nc12 586883943 DWMZHUHVFPESSA-UTLUCORTSA-N 268.320 2.179 0 1 CEAF CC[C@@]1(C)C[C@H]1c1nc2cccc(S(N)(=O)=O)c2[nH]1 586888436 JFDWPKHBNYBOFH-SDBXPKJASA-N 279.365 2.114 0 1 CEAF Oc1nc(O)c2nc([C@@H]3C[C@@H]3c3cccc(F)c3)[nH]c2n1 587163010 YWFKJCRFWQIVMX-RKDXNWHRSA-N 286.266 2.174 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)([C@H]1OC1(C)C)[C@@H](C2)C3=O 587453757 GUWQWBVKAIEIGL-JMPLFQLZSA-N 274.316 2.379 0 1 CEAF N=C(N)c1ccc2nc(Cc3csc4nccn34)[nH]c2c1 587040463 NIEJLNLTDLBCDA-UHFFFAOYSA-N 296.359 2.147 0 1 CEAF Nc1ncnc2[nH]c(CNc3ccccc3Cl)nc12 587062841 XBWVZYGJMJARBU-UHFFFAOYSA-N 274.715 2.201 0 1 CEAF COC(=O)C1=Cc2nc3cccc4c3c(c2C1)CC4 587214605 SZDSIIJNRGYFAW-UHFFFAOYSA-N 251.285 2.446 0 1 CEAF CC(=O)N1CCc2[nH]nc(Nc3ccc(F)cc3)c2C1 1772612595 LZLCEALADWYUJD-UHFFFAOYSA-N 274.299 2.197 0 1 CEAF COc1cc(NC(C)=O)ccc1N1CCCCC1=O 5441524 OUWLCMIBPKYINM-UHFFFAOYSA-N 262.309 2.171 0 1 CEAF COc1ccc(OC)c2c1CC[C@H](CN(C)C)C2=O 169319315 RGTYCPFCHSMZJF-SNVBAGLBSA-N 263.337 2.011 0 1 CEAF CN(CCc1ccccn1)C(=O)c1cc2ccccn2n1 201439344 KWJDCANRPPNVFT-UHFFFAOYSA-N 280.331 2.044 0 3 CEAF O=C1C[C@@H](c2ccccc2)[C@H](C(=O)Nc2ccccc2F)N1 4928268 DGLHYLVWMNJVEM-BLLLJJGKSA-N 298.317 2.437 0 3 CEAF Cc1ccc(C(=O)N2CC[C@@]2(C)C(=O)NC(C)C)cc1 61897774 NKKVNHYJMUVSDF-INIZCTEOSA-N 274.364 2.124 0 3 CEAF COc1cc2c(cc1O)CN1CC[C@@]23C=C[C@@H](OC)C[C@H]13 2356551586 LJYZWRHUXSEXAW-DQYPLSBCSA-N 287.359 2.201 0 1 CEAF C[C@@H](C[C@@H](C)O)OC(=O)C=Cc1ccc(O)cc1 2356670641 XMQMFZQKYDHMRO-MNOVXSKESA-N 250.294 2.108 0 1 CEAF CNC(=O)[C@@]1(C)CCN1C(=O)Cc1ccc(C(C)C)cc1 61896489 JRDMGABMQCLEIH-QGZVFWFLSA-N 288.391 2.090 0 3 CEAF Cc1n[nH]c2c1[C@@H](c1ccccc1)SCC(=O)N2 20898758 YMAUHTCGRMMHMR-GFCCVEGCSA-N 259.334 2.493 0 1 CEAF Cc1ccc2nnc(-c3ccc(N(C)C)cc3)n2n1 82060410 OGHWJGFNXWDODY-UHFFFAOYSA-N 253.309 2.166 0 1 CEAF CCc1nc(C)c2c(NC(C)=O)nc3ccc(OC)nc3n12 49036611 WADHVLFGOYUTKI-UHFFFAOYSA-N 299.334 2.115 0 1 CEAF CC(=O)Nc1ccc(-n2nc3ccccc3n2)cc1 222271657 TWFMJPNEMHZPSR-UHFFFAOYSA-N 252.277 2.379 0 1 CEAF O=C(O)Cc1cccc2c1[S@@](=O)c1ccccc1C2=O 253690903 OAWBYJXNUDNGRA-FQEVSTJZSA-N 286.308 2.025 0 1 CEAF c1ccc2[nH]c(CCC[C@H]3NC[C@H]4CNC[C@H]3C4)nc2c1 299826499 DIFVDCLLAHUMPG-MGPQQGTHSA-N 284.407 2.083 0 1 CEAF CC(C)CN1CC[C@H]2[C@@H]1CCN2C(=O)N1CCCC1 299842923 KGLPCNBJKYJXSE-KBPBESRZSA-N 265.401 2.007 0 1 CEAF COc1cc2c3c(c1)O[C@@]1(COCc4[nH]ccc41)[C@@H](C2)C3=O 587438412 OCWJAIXFQOZJFO-YVEFUNNKSA-N 297.310 2.196 0 1 CEAF CS(=O)(=O)/C=C\c1nc2ccc3ncccc3c2[nH]1 586926487 PYDPMVIOCHKGTR-VURMDHGXSA-N 273.317 2.126 0 1 CEAF COc1cc2c3c(c1)O[C@@H](c1nc(C)cn1C)[C@@H](C2)C3=O 587432029 TVTLIGHHNVXUDE-XHDPSFHLSA-N 284.315 2.226 0 1 CEAF CS(=O)(=O)/C=C/c1nc2cc(Cl)nc(Cl)c2[nH]1 586923518 OPSNHYGPBMXNTP-NSCUHMNNSA-N 292.147 2.280 0 1 CEAF CCc1cc(CN2C(=O)c3ccccc3C2=O)c(=O)[nH]c1C 5887085 WRHYIAOIFSFLSE-UHFFFAOYSA-N 296.326 2.042 0 1 CEAF O=c1[nH]c2ccc(Cl)cc2n2nc(-c3ccoc3)nc12 13677391 CUIKPBVRWVBNLW-UHFFFAOYSA-N 286.678 2.484 0 1 CEAF CN1CCC2(CC1)OC(=O)N(c1cccc(Cl)c1)C2=O 13832498 CANVZWCREHESOT-UHFFFAOYSA-N 294.738 2.288 0 1 CEAF CCC[C@H](O)C[C@H](O)CCc1ccc(O)c(OC)c1 15256833 SVZGCYLXISBVQK-QWHCGFSZSA-N 268.353 2.245 0 1 CEAF biogenic,in-vitro O=C1CCCC2=Nc3ncnn3[C@@H](c3cccs3)[C@H]12 169688302 GWJLHCDWPIPCBG-RYUDHWBXSA-N 272.333 2.384 0 1 CEAF COc1ccc(-c2cc(C=O)c(O)c(OC)c2)c(OC)n1 169699595 ITKFLUZILRPLIG-UHFFFAOYSA-N 289.287 2.293 0 1 CEAF CC(=O)Nc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1 205262233 TZIHGXSNJQTTDS-UHFFFAOYSA-N 293.326 2.472 0 1 CEAF CC(C)(C)CNc1nccc(N2CCc3nc[nH]c3C2)n1 1857555355 GYJOUMCDNZCUAE-UHFFFAOYSA-N 286.383 2.220 0 1 CEAF CCN(CC)CCCNC(=O)c1[nH]c(C)c(C)c1C 27757409 WUROVXJKQZYPQI-UHFFFAOYSA-N 265.401 2.402 0 1 CEAF CCCCCn1ncc2c(=O)c(C(=O)OCC)c(C)[nH]c21 26574597 YZECYWIRJYJOEX-UHFFFAOYSA-N 291.351 2.400 0 1 CEAF C[C@]12C[C@@H]3OC(=O)[C@]4(C)CCC[C@](C)([C@H]1CC(=O)O2)[C@@H]34 2356488928 DJAOAMDRXOFIBC-YRSPQKOWSA-N 278.348 2.450 0 1 CEAF CC(=CC[C@@]12CCN(C)[C@@H]1N(C)c1ccccc12)CO 2356519769 ORPXSJHNYUTKGM-SJORKVTESA-N 272.392 2.365 0 1 CEAF O=c1cc(CN2[CH]NC=C2)c2cc3c(cc2o1)CCC3 2356871706 NKHGZGOLSPHDSP-UHFFFAOYSA-N 267.308 2.277 0 1 CEAF Cc1cc(-c2nc3cc4c(cc3[nH]2)C(C)(C)C(=O)N4)n[nH]1 38264989 DRKOUHSEDVEHEG-UHFFFAOYSA-N 281.319 2.491 0 1 CEAF CC1=C(C(=O)NC(C)C)C2(CCCCC2)OC1=O 34145475 YWOLERACLGXTBS-UHFFFAOYSA-N 251.326 2.087 0 1 CEAF CCCCCC[C@@H]([C@H](C)O)n1cnc(C(=O)O)c1 40631502 ARQNAMZPWQPQQM-JQWIXIFHSA-N 254.330 2.474 0 1 CEAF COC(=O)[C@@H]1CCC(=O)N1c1cccc(C(F)(F)F)c1 1911577513 TYXHVNHKDCQGIP-JTQLQIEISA-N 287.237 2.374 0 1 CEAF CCOCCCCCOc1cccc(C(N)=O)c1 96923061 KJCUPXWOLFTIOE-UHFFFAOYSA-N 251.326 2.371 0 1 CEAF CN1CC(=O)c2sc(NCCc3ccccc3)nc2C1 299849470 ZRKSRQSWPNMKJJ-UHFFFAOYSA-N 287.388 2.426 0 1 CEAF C[C@@H](NC(=O)CC(F)(F)F)c1nc2ccc(O)cc2[nH]1 587094301 PBEZRYHCJIBPNG-ZCFIWIBFSA-N 287.241 2.398 0 1 CEAF Nc1ccnc2[nH]c(-c3cc(F)cc(F)c3O)nc12 587133868 FRBOQTPTRLVTCJ-UHFFFAOYSA-N 262.219 2.191 0 1 CEAF NC(=O)c1cccc2nc([C@@H]3C[C@H](O)c4ccccc43)[nH]c12 586901405 HFFFJKPUXKTJHY-OCCSQVGLSA-N 293.326 2.231 0 1 CEAF O=C(CC1CC1)n1ncc2ccc(Cl)cc2c1=O 587652136 LJDPHFOICZICDM-UHFFFAOYSA-N 262.696 2.490 0 1 CEAF CCOC(=O)c1ccc2nc(-c3cncc(N)c3)[nH]c2c1 587254362 NNMAAHMRWYJEEC-UHFFFAOYSA-N 282.303 2.384 0 1 CEAF COc1cc2nc(Cc3cccnc3N)[nH]c2cc1F 587253183 BUCBSAFHZWVOEQ-UHFFFAOYSA-N 272.283 2.279 0 1 CEAF N[C@@]1(c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)CCOC1 587247789 YSSMUYUZKNXMEM-NSHDSACASA-N 289.232 2.295 0 1 CEAF Oc1nc(O)c2nc([C@@H]3C[C@H]3c3cccc(F)c3)[nH]c2n1 587163006 YWFKJCRFWQIVMX-DTWKUNHWSA-N 286.266 2.174 0 1 CEAF COc1ccc2c(n1)N(C1CC1)c1ncccc1C(=O)N2C 5851644 NWGYHPLUCAMQRY-UHFFFAOYSA-N 296.330 2.376 0 1 CEAF Cn1cc([C@H](O)C[C@@H]2c3ccccc3-c3cncn32)cn1 1857594934 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O=S(=O)(Cc1nc2c(Cl)ccnc2[nH]1)C1CCCC1 586924134 INSFVNYCSPERKM-UHFFFAOYSA-N 299.783 2.469 0 1 CEAF Cc1ccc(C)c(Cc2nc3cnnc(O)c3[nH]2)c1 587958888 LHILPVUCSXGRIU-UHFFFAOYSA-N 254.293 2.266 0 1 CEAF CC(C)(CO)[C@@H](O)c1nc2cnc3ccccc3c2[nH]1 586900643 IFZQLSCTTRTZIF-ZDUSSCGKSA-N 271.320 2.163 0 1 CEAF Nc1ccccc1NC(=O)CCCCCCC(=O)NO 147466320 AENKNAKODODQJV-UHFFFAOYSA-N 279.340 2.053 0 1 CEAF COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(F)c(F)c1)N2 13644789 KULAZXNGMPXIEL-ZNIXKSQXSA-N 281.302 2.362 0 1 CEAF CCc1noc(-c2ccc3[nH]cc(CCN)c3c2)n1 13827451 RGZGVSMFNKBYQY-UHFFFAOYSA-N 256.309 2.282 0 1 CEAF O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CNCC2 6694546 OEDFSXYQXSVIBZ-UHFFFAOYSA-N 295.264 2.101 0 1 CEAF COC(=O)C1=C(c2ccc(Cl)cc2)[C@@H]2CC[C@H]1N2 28825722 OHPFLCHMYPRGPV-WDEREUQCSA-N 263.724 2.401 0 1 CEAF Cc1n[nH]c2c1N=C(c1ccc(Cl)cc1)CNC2=O 27761148 SOFRVQLYJVVIQF-UHFFFAOYSA-N 274.711 2.236 0 1 CEAF CN1CCCC[C@@H]1[C@@H]1C[C@H](C(=O)O)[C@H]2CCCCN2C1 2356318243 BEDUSDQNOHWVPV-LXTVHRRPSA-N 280.412 2.046 0 1 CEAF CCCOc1ccc2[nH]cc([C@H](CN)C(=O)OC)c2c1 27850761 WLTGZVLTOBBIJW-LBPRGKRZSA-N 276.336 2.172 0 1 CEAF CN1C(=O)CC[C@H](Cc2ccc(Br)cc2)C1=O 28006175 MNEIBSUUFOFLMN-SNVBAGLBSA-N 296.164 2.387 0 1 CEAF COc1cc2c(cc1SC)[C@@H](O)[C@@H](N)CCC2 26648938 PLDKYSDOFQZNEY-GXFFZTMASA-N 253.367 2.114 0 1 CEAF O=C(O)c1cc(Cl)[n+]([O-])c2c1CCCCCC2 84759310 MFJKLEYGKIDUSX-UHFFFAOYSA-N 255.701 2.331 0 1 CEAF CNc1nc(C)nc2c(Cc3cccs3)cnn12 40393386 WGRCQLHLTMNLKJ-UHFFFAOYSA-N 259.338 2.127 0 1 CEAF Cc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1F 222337907 CQMQBCAFSBFXDO-UHFFFAOYSA-N 296.305 2.358 0 1 CEAF CCC[C@@H](C)c1cc(OC(=O)N2CCOCC2)no1 299870985 XJSWTANBBNCNFW-SNVBAGLBSA-N 268.313 2.409 0 1 CEAF COC(=O)c1cc2nc([C@H]3C[C@@H]3C(F)(F)F)[nH]c2cn1 587094005 YOQAOYWMFMVBHV-WDSKDSINSA-N 285.225 2.410 0 1 CEAF COc1cncc(N)c1-c1nc2c(F)cc(F)cc2[nH]1 587252660 HZQLTCPFTCWBIR-UHFFFAOYSA-N 276.246 2.494 0 1 CEAF COc1cc2nc(-c3cc(C(F)(F)F)nn3C)[nH]c2cn1 587119089 XHAYUVQQBYUXFN-UHFFFAOYSA-N 297.240 2.386 0 1 CEAF Cc1ccc(OCc2nc3c(N)ccnc3[nH]2)cc1 587565620 NMCANLVRSZFCPS-UHFFFAOYSA-N 254.293 2.428 0 1 CEAF CCOC(=O)Cc1ccc2nc([C@@H](O)CC)[nH]c2c1 586900801 MWIGFTZVPCYSCE-LBPRGKRZSA-N 262.309 2.112 0 1 CEAF CC1(C)Oc2ncnc(N)c2N=C1c1ccc(F)cc1 169307734 QVNYDXDBBBKNAR-UHFFFAOYSA-N 272.283 2.490 0 1 CEAF CC(C)CC(=O)C[C@]1(C)CC[C@@H](C2=CCOC2=O)O1 14556671 WZUJTFLPWFXBST-ZFWWWQNUSA-N 266.337 2.413 0 1 CEAF endogenous,in-man CNc1nccc(-c2cnc3c(NC(C)C)nccn23)n1 169701232 STQYAYDFSSBYLL-UHFFFAOYSA-N 283.339 2.048 0 1 CEAF C[N+](C)=c1ccn(C23CC4CC(CC(C4)C2)C3)cc1 1857536431 TWEAINAXGWSQMZ-UHFFFAOYSA-N 257.401 2.445 0 1 CEAF CN=c1[nH]c2ccccc2n2cnc(Br)c12 1857641339 PQACTIVPZXFQJM-UHFFFAOYSA-N 277.125 2.109 0 1 CEAF COc1ccccc1C(=O)NC[C@@H](c1cccnc1)N(C)C 59837253 ORXBNCOHZNHNKW-HNNXBMFYSA-N 299.374 2.123 0 3 CEAF Nc1cccc2c(OCC(=O)N3CCCC3)cccc12 103213348 ZYSOWLXCAIUVRL-UHFFFAOYSA-N 270.332 2.423 0 1 CEAF O=C1c2ccccc2N[C@H]2[C@H](O)c3cc(F)ccc3N12 103281571 BDLZXBGLTVZJBC-ZIAGYGMSSA-N 270.263 2.271 0 1 CEAF CN1CCN([C@@H]2CCCc3nc4ccccc4c(N)c32)CC1 22942726 PIZFVXBKRSWNLL-MRXNPFEDSA-N 296.418 2.442 0 1 CEAF CC[C@H]1CN(C(=O)c2cccnc2)CC[C@@H]1CC(=O)OC 2356307944 FVPIZOITUADTKF-QWHCGFSZSA-N 290.363 2.133 0 1 CEAF C[C@H](C(=O)O)[C@H]1CC[C@@H](C)[C@@H]2CCC(=O)[C@@]2(C)C1=O 2356507244 RDLJNIQETLKNTC-QSJCVTFJSA-N 266.337 2.308 0 1 CEAF CCCc1cc(=O)oc2nc(C(F)F)nc(O)c12 66080018 YEAOCLYNRUPEOK-UHFFFAOYSA-N 256.208 2.179 0 1 CEAF NC(=O)c1cccc2[nH]c([C@@H]3CCN(C4CCCC4)C3)nc12 40379372 NMAVQCGGQINJLI-LLVKDONJSA-N 298.390 2.394 0 1 CEAF CC1=CC[C@H]2[C@H](C)CC[C@H]3[C@@H](C)C(=O)O[C@@]23[C@@H]1O 197447324 WHRODWCLNVCIKX-JZIIGSACSA-N 250.338 2.291 0 1 CEAF CC(C)C[C@@H](O)[P@](=O)(O)[C@H](N)Cc1ccccc1 40585193 ZVGVTYGWTRQMOG-STQMWFEESA-N 271.297 2.149 0 1 CEAF OC[C@@H]1CCCCN1c1ncnc2[nH]c3ccc(O)cc3c12 221379232 AJBVNLCQOVFOPM-JTQLQIEISA-N 298.346 2.168 0 1 CEAF CN(Cc1ncc[nH]1)C[C@H]1CCOc2ccccc2C1 95511165 GVLAWIUYEPINAX-ZDUSSCGKSA-N 271.364 2.483 0 1 CEAF CC1=C2CC[C@](C)(O)CC[C@H]3O[C@@]3(C)/C=C\2OC1=O 238780237 UGWXSNFVMFBZAB-ZEEFIYIJSA-N 264.321 2.226 0 1 CEAF COc1cc2c3c(c1)O[C@H]([C@H]1CCCOC1)[C@@H](C2)C3=O 587454639 VECQYLPXJAMOLD-RVIYUIFMSA-N 274.316 2.238 0 1 CEAF NC1CC(Cc2nc3cc(C(F)(F)F)ncc3[nH]2)C1 587255020 BMDLKCORSISALA-UHFFFAOYSA-N 270.258 2.257 0 1 CEAF COC1CCC(c2nc3nc(O)nc(O)c3cc2C)CC1 587561280 NBQAONGJVFSOQX-UHFFFAOYSA-N 289.335 2.417 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc3c(cn1)OCO3)O2 587396306 YRIHQFYKJAVJRA-ZDUSSCGKSA-N 298.298 2.407 0 1 CEAF OCc1ccc(F)c(-c2nc3cnc(Cl)[nH]c-3n2)c1 587139900 AJNJDLWDDHDEKQ-UHFFFAOYSA-N 278.674 2.256 0 1 CEAF CNC(=O)[C@@H]1C[C@H]1c1nc2ccc3nc(C)ccc3c2[nH]1 587236789 ZSCKJXXNLOHZAV-GHMZBOCLSA-N 280.331 2.269 0 1 CEAF Cc1nc(NC(=S)NC(C)C)c(C)c(C)c1O 1857759082 ULYMOMLQOMKTBO-UHFFFAOYSA-N 253.371 2.407 0 1 CEAF CC(C)C[C@H](C(=O)O)N1C(=O)[C@H]2CC(Cl)=CC[C@H]2C1=O 19773391 ZWGQYPYNNLAWSN-OUAUKWLOSA-N 299.754 2.003 0 1 CEAF CCOC(=O)[C@@H]1C(C)=NC(=S)N[C@@H]1c1ccsc1 169690030 SOPOFCLSSXNHBZ-NXEZZACHSA-N 282.390 2.318 0 1 CEAF C[C@@H]1C(=O)CCC(C)(C)[C@]12CC=C(CO)[C@H](O)C2 2356323109 IGRNLIKXFWTOFX-YVLXSGLVSA-N 252.354 2.071 0 1 CEAF CC1=C[C@H]2Cc3nc(O)ccc3[C@@](N)(C1)/C2=C/CF 100798114 AZAOSNMYUNDFCA-OBVINZHISA-N 260.312 2.359 0 1 CEAF CCn1cc(C(=O)N[C@H](C)[C@H]2C[C@@H]3CC[C@@H]2C3)cn1 101850188 AHIUPZDUWBFBLO-HKUMRIAESA-N 261.369 2.458 0 1 CEAF CC(C)(O)C1=C[C@@H]2[C@H](CC[C@@]2(C)O)[C@@](C)(O)CC1 59588566 CORLUEPXSCSWOJ-MYZSUADSSA-N 254.370 2.006 0 1 CEAF biogenic,in-vitro O=C(O[C@@H]1CN2CCC1CC2)c1c[nH]c2ccccc12 26957271 VUADLQGWANQBFT-OAHLLOKOSA-N 270.332 2.419 0 1 CEAF O=C(NCCCCO)c1cccc2c1-c1ccccc1C2=O 28817489 OLSMUFWNKIZMQX-UHFFFAOYSA-N 295.338 2.400 0 1 CEAF CC1=C[C@H]([C@@H]2O[C@@H]3CCCN4CCC[C@@H]4[C@@H]3[C@@H]2C)OC1=O 2356505841 ROFRWHNTTQEGIC-NHOPFSRNSA-N 291.391 2.136 0 1 CEAF CC=C1CN2[C@H]3C[C@@]45C(=O)[C@H]3[C@H]1C[C@H]2[C@@H]4Nc1ccccc15 2356678521 JUPQGUCPYFPDPI-UFLAQAHTSA-N 292.382 2.340 0 1 CEAF CC(C)[C@]1(O)C[C@@]2(C)[C@H](CC1=O)C(=O)CC[C@H]2C 2356789440 DHFJOJSLTRAUFK-YIKOMLBNSA-N 252.354 2.358 0 1 CEAF COC1=C(O)[C@H](O)C=C2O[C@H](c3ccc(O)cc3)C=C[C@@H]21 2356805809 ADQQVHMDOOMCAM-XQQFMLRXSA-N 288.299 2.310 0 1 CEAF O=c1[nH]c2ccccc2n1-c1cc(Cl)c(O)cc1O 34962117 YQKSVSCZCPUFSO-UHFFFAOYSA-N 276.679 2.383 0 1 CEAF [O-][n+]1nc2ccnn2c2cc(-c3cccs3)ccc21 40829099 CMBSDLKIFKNFEA-UHFFFAOYSA-N 268.301 2.244 0 1 CEAF COC(=O)[C@@H](C)Nc1cc(-c2ccccc2)ncn1 82161812 RCODXQLKYCURRW-SNVBAGLBSA-N 257.293 2.117 0 1 CEAF COc1cc([C@H]2NC(=O)c3c(C)cc(C)nc3N2)ccc1O 40834977 GHDZWJNYXGKDKT-CQSZACIVSA-N 299.330 2.267 0 1 CEAF N=c1c(C(N)=O)cc(Cl)cn1Cc1cccc(Cl)c1 141884714 XBOZRWCAHANAOC-UHFFFAOYSA-N 296.157 2.422 0 1 CEAF CC1=CC[C@@H](O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@@H]3C)[C@H]12 238767571 DGIMMEWTLSCNGO-WZUGGRCDSA-N 250.338 2.291 0 1 CEAF Cc1ccc(C(=O)N2C[C@@H]3CCN(C(C)C)C[C@@H]3C2)cn1 96081394 DHPZPLOONPHAII-JKSUJKDBSA-N 287.407 2.192 0 1 CEAF CCNC(=O)Nc1ccc(C(=O)NC2CCCCC2)cn1 299832360 VETVQQJQFBNRNN-UHFFFAOYSA-N 290.367 2.286 0 1 CEAF C[C@H](O)c1ncc(-c2nc3nc(Cl)c[nH]c-3n2)s1 587022667 UOWWRUYTEXNQKU-BYPYZUCNSA-N 281.728 2.135 0 1 CEAF CC1(C)OC(=O)C[C@@H]1c1nc2cc(C(=O)O)c(F)cc2[nH]1 586913344 YKXDHYIGZMDKMZ-SSDOTTSWSA-N 292.266 2.209 0 1 CEAF CCc1ccc2nc([C@@H](N)CCC(=O)OC)[nH]c2c1 587259311 ITUUFZCQPXNEME-JTQLQIEISA-N 261.325 2.078 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(C1(C(=O)O)CC1)O2 587402895 AVWFVLFNVYGSFN-AWEZNQCLSA-N 275.304 2.166 0 1 CEAF Cc1ccc([C@@H](C)[C@H](O)c2nc3cncnc3[nH]2)cc1 586887766 JBGWNMFLDNRRTH-MFKMUULPSA-N 268.320 2.498 0 1 CEAF Cc1cnc(Cl)c2[nH]c([C@H](O)C3CCOCC3)nc12 586914115 TWDRLJQDPFBFIS-LLVKDONJSA-N 281.743 2.380 0 1 CEAF Cn1ncnc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587516514 CXLFAGZPZFEVKH-CQSZACIVSA-N 283.331 2.400 0 1 CEAF Oc1cc2cccc(I)c2[nH]1 957661846 JJOWDZXRHUEZDS-UHFFFAOYSA-N 259.046 2.478 0 1 CEAF C=C1Nc2sc3c(c2C(=O)N1CC(=O)O)CC[C@@H](C)C3 958059176 ZAQWJSRFLOMVOX-SSDOTTSWSA-N 292.360 2.296 0 1 CEAF COC(=O)c1ccc2c(C(C)(C)O)c(C(C)(C)O)[nH]c2c1 15933829 AVJGMWJABFVNFV-UHFFFAOYSA-N 291.347 2.409 0 3 CEAF COC(=O)c1ccc2[nH]c([C@H](C)O)c([C@H](C)O)c2c1 15933830 LPOLBSNMCWFFID-YUMQZZPRSA-N 263.293 2.061 0 3 CEAF CCc1[nH]n(C)c(=O)c1C(=N)c1cccc(Cl)c1 169325453 TXTSMMIJDVMMNA-UHFFFAOYSA-N 263.728 2.345 0 1 CEAF O=C1OC[C@H]2CC=C[C@H](c3ccc4c(c3)OCO4)[C@@H]12 169347721 PRUSYNXKEYBXMX-GYSYKLTISA-N 258.273 2.248 0 1 CEAF CC1=C[C@@H](O)CC(C)=C[C@H](O)[C@H]([C@@H](C)CO)CC1 253723720 UYYRKGKEJKOKEQ-XGUBFFRZSA-N 254.370 2.029 0 1 CEAF Cc1cccc2c1Oc1ncccc1[C@H]2NC(=O)CN(C)C 1635136 IUGKONVOEBLJHQ-HNNXBMFYSA-N 297.358 2.263 0 1 CEAF N=c1sc2cc(OC(F)(F)F)ccc2n1CC(=O)O 26674504 AKNQPDOKLZRUAC-UHFFFAOYSA-N 292.238 2.165 0 1 CEAF CCOc1ccc2c(c1)n(O)c1c([n+]2=O)CCCC1 100583347 XENPFZRHKBKNCH-UHFFFAOYSA-N 261.301 2.071 0 3 CEAF CC(C)c1cccc(N2C(=O)CN3C(=O)CC[C@H]32)c1 29058175 MNTLLIAHJWUSOX-CYBMUJFWSA-N 258.321 2.105 0 1 CEAF Cc1cc(O)ccc1N1C(=O)c2ccc(O)cc2C1=O 28818131 FURJOGJMQIOPCI-UHFFFAOYSA-N 269.256 2.207 0 1 CEAF CC(C)(C)c1cnc([C@H]2COCCN2Cc2ncc[nH]2)[nH]1 2356469181 CQBGOARALBDHJZ-LLVKDONJSA-N 289.383 2.004 0 1 CEAF CC1(C)C[C@@]2(O)C[C@@]1(C)c1cc(O)c(CO)cc1O2 2356491975 TXEWQNHJNPBCJE-GJZGRUSLSA-N 264.321 2.043 0 1 CEAF C[C@H](C(=O)O)[C@@H]1CC[C@H](C)[C@@]23CCC(=O)[C@@]2(C)[C@H]1O3 2356545346 RCBXMIOQASEMIL-SFNNWAFOSA-N 266.337 2.260 0 1 CEAF O=c1[nH]c(NCCCCc2ccccc2)c(Cl)c(=O)[nH]1 26578330 PYAFNWHNLNFVJS-UHFFFAOYSA-N 293.754 2.151 0 1 CEAF COC(=O)/C=C/c1ccc(OCC[C@@H](C)CO)cc1 34523763 NVSFJPDUDSYLAJ-FZKGZDJFSA-N 264.321 2.270 0 1 CEAF CN(C)[C@@H]1CCc2c(c3ccccc3n2CC(=O)O)C1 39214087 MIUOORQALKEJAK-LLVKDONJSA-N 272.348 2.145 0 1 CEAF COC(=O)c1cc(-c2ccccc2)c(=O)n2c1CCC2 39153596 UJFULIVTWDYOHL-UHFFFAOYSA-N 269.300 2.248 0 3 CEAF O=c1cc(-c2cc(O)cc(O)c2)oc2cc(O)cc(O)c12 136887524 LRDGATPGVJTWLJ-UHFFFAOYSA-N 286.239 2.282 0 1 CEAF c1ccc(CCCc2ncc3c(n2)CNCC3)cc1 71331670 VZNGMUCKRQCWJI-UHFFFAOYSA-N 253.349 2.298 0 1 CEAF CN1CCN(C(=O)c2cc3c(F)c(Cl)ccc3[nH]2)CC1 84653381 NDOCVJLJNQCGEI-UHFFFAOYSA-N 295.745 2.348 0 1 CEAF O=c1c2ccccc2[nH]n1Cc1ccc(Cl)nc1 138046828 KBQIVVWCODTHSC-UHFFFAOYSA-N 259.696 2.426 0 1 CEAF O=[N+]([O-])/C=C1\CCCN1Cc1ccc(Cl)nc1 95896502 ULPODHWNXKGNNU-CSKARUKUSA-N 253.689 2.449 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)CC[C@@H](C(F)(F)F)C3 587368423 PGMAMXHBZDJFHN-ZCFIWIBFSA-N 285.225 2.103 0 1 CEAF O=C(O)c1ccc2nc(-c3cnc(Cl)nc3)[nH]c2c1 587086141 UGXXOSJMSYKDOR-UHFFFAOYSA-N 274.667 2.372 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CCCCO)O2 587404846 RWPGVPUZVRWLLE-OAHLLOKOSA-N 263.337 2.464 0 1 CEAF CCOC(=O)[C@@H](C)[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442549 QJKRSEKYOVJIQG-AVZKPZGTSA-N 290.315 2.010 0 1 CEAF COc1cc(O)ccc1[C@@H]1NCCc2c(C)ccnc21 963067261 ITTODDGNYJDWAW-INIZCTEOSA-N 270.332 2.339 0 1 CEAF Clc1ncc(-c2nnco2)c(=Nc2ccccc2)[nH]1 1857756841 MBQXAWOAMIJTMJ-UHFFFAOYSA-N 273.683 2.346 0 1 CEAF COC(=O)/C(=C/c1ccccc1)CCCP(=O)(O)O 1857775315 BXVXUTPRLIPEKU-ZRDIBKRKSA-N 284.248 2.201 0 1 CEAF CC(C)(C)c1ccc2[nH]c([C@@H](N)C(C)(C)C(N)=O)nc2c1 147557070 LRVZVLLBGQIXOZ-GFCCVEGCSA-N 288.395 2.372 0 1 CEAF CO[C@H]1[C@H](O)c2c(ccc3ccc(=O)oc23)OC1(C)C 5963928 AWOVPDZREVLBAR-OCCSQVGLSA-N 276.288 2.012 0 1 CEAF CCN1CC/C(=C\c2cc(C)c(O)c(C)c2)S1(=O)=O 13558292 OCPNQAAYRUFGGI-UKTHLTGXSA-N 281.377 2.405 0 1 CEAF CC(C)OC(=O)c1cc2c3ccccc3nc(O)n2n1 13757062 ITANMXGECUREGH-UHFFFAOYSA-N 271.276 2.153 0 1 CEAF CN(CCN)[C@@H](c1ccccc1)[C@@H](O)c1ccccc1 169345730 OKFBJQJLWRUTRZ-IRXDYDNUSA-N 270.376 2.352 0 1 CEAF Cc1nn(C)c(C(=O)NC(C)(C)C)c1Br 103193471 JCQDYZFHKIEGBO-UHFFFAOYSA-N 274.162 2.019 0 1 CEAF CC(C=C[C@@H]1C(C)(C)CCC[C@@]1(O)CO)=CC(=O)O 2356815146 CPCPGWKAUSNIIR-IUODEOHRSA-N 268.353 2.123 0 1 CEAF CC(=O)N1CCOc2cc(COc3ccccc3)cnc21 66078629 GYGTYEDMBXHWDC-UHFFFAOYSA-N 284.315 2.406 0 1 CEAF O=C(O)[C@H]1[C@@H]2C=C[C@H](C2)[C@@H]1C(=O)OCc1ccccc1 138704943 ZYHNWUUZQVZDNM-MQYQWHSLSA-N 272.300 2.253 0 1 CEAF Cc1cnc(N(C)CCN(C)C)nc1N[C@H](C)C(C)C 82201929 BUMCUHLCXMWWOY-CYBMUJFWSA-N 279.432 2.239 0 1 CEAF C[C@@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(c34)[C@H]2[C@@H]1O 145855450 JUXRVSRUBIFVKE-BYRYDROYSA-N 256.349 2.119 0 1 CEAF endogenous,in-man CN1[C@@H](C[C@@H](O)c2ccccc2)CC[C@H]2O[C@@](C)(O)C[C@H]21 140680637 FDAXNEZUTYNBGI-WRQOLXDDSA-N 291.391 2.070 0 1 CEAF CN1CCC[C@H]1COC(=O)c1cnc2ccccc2c1 96269680 TYTHSTLCRVNEAN-AWEZNQCLSA-N 270.332 2.486 0 1 CEAF CC(C)Oc1ccc2nc(/C=C/S(C)(=O)=O)[nH]c2c1 586924445 AKPQFDXIPOTYCC-VOTSOKGWSA-N 280.349 2.365 0 1 CEAF Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1Cn1cccn1 587651651 XGTHOABJJINHFR-UHFFFAOYSA-N 289.360 2.125 0 1 CEAF CC(C)[C@@H](c1nc2cnc(Cl)[nH]c-2n1)N(C)C 587199126 WCDSRSAZNWZDCB-QMMMGPOBSA-N 253.737 2.217 0 1 CEAF O=C(CCc1nc2c(O)ncnc2[nH]1)c1ccc(F)cc1 587163810 UDMKMYVKJWJNKE-UHFFFAOYSA-N 286.266 2.013 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCN(C)C1)O2 587396734 VYPPWWQBJRFQRD-OAHLLOKOSA-N 260.337 2.007 0 1 CEAF C[C@@H]1C(=O)CC[C@H]1Cc1nc2ccc([C@@H](N)N=O)cc2[nH]1 587963318 MPFMUILFONMUBQ-UTEYVOQOSA-N 286.335 2.444 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccnnc1)O2 587394534 HANRRTFRLWLUPQ-ZDUSSCGKSA-N 255.277 2.074 0 1 CEAF CN(C)[C@H]1CC[C@H](Nc2ncnc3cc[nH]c23)CC1 1857655503 NMMIIGLCFZHMAP-XYPYZODXSA-N 259.357 2.243 0 1 CEAF C[C@H](NC(=O)OCCCc1c[nH]cn1)C1(C)CC1 13490994 YOPFEILWVOUSFH-JTQLQIEISA-N 251.330 2.257 0 1 CEAF COc1cc([C@@H](CCOC(C)=O)OC)cc(OC)c1OC 14817978 FLWHUDDGJXBEFV-GFCCVEGCSA-N 298.335 2.353 0 1 CEAF O=C(O)c1cc(=O)c2ccc3c(c2[nH]1)C(=O)c1ccccc1-3 169314532 ZLLWPXGPJVYETK-UHFFFAOYSA-N 291.262 2.438 0 1 CEAF Nc1ccc(-c2cn3nc(-c4ccco4)nc3c(N)n2)cc1 28526723 LCFBICWOUNNYFQ-UHFFFAOYSA-N 292.302 2.216 0 1 CEAF CC(C=C[C@@]1(O)C(C)(C)CCC[C@]1(C)O)=CC(=O)O 2356412991 JJYFOQHXDGGLPW-LSDHHAIUSA-N 268.353 2.266 0 1 CEAF CCCCCCC1=NOC[C@@]1(C)C(=O)N1CCOCC1 4216482 GSHMKPFEFKLUKA-OAHLLOKOSA-N 282.384 2.208 0 1 CEAF CNCC[C@]1(C)[C@H]2CC[C@H](C)[C@@]13C[C@@H](O)C(C(=O)O)=C3C2 2356365583 OHGKOPAEXRCWCE-KEQNDAMKSA-N 293.407 2.184 0 1 CEAF CC1(C)CC[C@H](O)[C@@](C)(c2ccc(C(=O)O)cc2O)O1 2356397991 SSBNXPFUYGSWLX-SWLSCSKDSA-N 280.320 2.256 0 1 CEAF N=C(N)NCC[C@@H](c1ccc(F)cc1)c1ccccn1 29569514 KIKDYOMNMIMECQ-ZDUSSCGKSA-N 272.327 2.226 0 1 CEAF Fc1ccc(CCC2(Cn3ccnc3)OCCO2)cc1 28647995 AMUOXDRRNVFBGA-UHFFFAOYSA-N 276.311 2.398 0 1 CEAF c1cn2c(-c3ccc(N4CCOCC4)cc3)cncc2n1 61897147 OJQCIVMFDDWWNH-UHFFFAOYSA-N 280.331 2.233 0 3 CEAF CCOc1ccc(OC)cc1CCCNC(C)=O 49109625 GTXCCVOUHCBPES-UHFFFAOYSA-N 251.326 2.163 0 1 CEAF in-vivo COC(=O)/C=C/c1ccc(OC/C=C(\C)CO)cc1 96910241 QAECPSQOZQCMIG-LRELXJSQSA-N 262.305 2.190 0 1 CEAF COc1cc2c3c(c1)O[C@](C)(c1nccn1C)[C@@H](C2)C3=O 587432017 SUXPTWQKZAAFSG-ZBEGNZNMSA-N 284.315 2.092 0 1 CEAF CNC(=O)[C@@H]1C[C@@H]1c1nc2cc(Cl)cc(C)c2[nH]1 587235539 OEPRDXWKERQAJN-DTWKUNHWSA-N 263.728 2.374 0 1 CEAF N=c1ccc(Cc2nc3cc(F)c(F)c(F)c3[nH]2)c[nH]1 587254559 MXKPREVBUBYYHM-UHFFFAOYSA-N 278.237 2.379 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)C[C@@H](C(F)(F)F)CC3 587368796 XFBMGSZTKVSJFA-LURJTMIESA-N 285.225 2.103 0 1 CEAF FC(F)=C(C[C@@H]1CCCN1)c1nc2ncc[nH]c-2n1 587087143 BKCFHAMCTAAVIP-ZETCQYMHSA-N 265.267 2.054 0 1 CEAF COCC(=O)Cc1nc2cc(C)cc(Br)c2[nH]1 587563896 YNGNKGZPUBTWKU-UHFFFAOYSA-N 297.152 2.392 0 1 CEAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1C1COC1 587619393 XOZMTXLYXWFYOX-RHSMWYFYSA-N 298.294 2.369 0 1 CEAF Cc1c(F)ccc2c1[C@@H](c1cccc(C(N)=O)c1)NCC2 962093327 PPHOALFFCVOYAQ-MRXNPFEDSA-N 284.334 2.468 0 1 CEAF CCn1cnc2c(N)nc(NCCc3ccccc3)nc21 13672154 JHRBQRHWGYSLHP-UHFFFAOYSA-N 282.351 2.083 0 1 CEAF CCOC(=O)[C@@]1(c2ccc(OC)cc2)C[C@H]1CN(C)C 2021348 IAUCPLJDBGXNHF-XJKSGUPXSA-N 277.364 2.078 0 1 CEAF Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(O)[C@H](O)CC[C@H]12 2356351039 OKPUBHQTELTBJD-WRQOLXDDSA-N 274.360 2.334 0 1 CEAF CCN(CC)C(=O)[C@]1(c2ccc(Cl)cc2)C[C@H]1CN 26977681 NBBIANDDBKBHLU-WFASDCNBSA-N 280.799 2.425 0 1 CEAF CC1=C[C@H](O)CC(C)=C[C@H](O)[C@H]([C@@H](C)CO)CC1 2356435197 UYYRKGKEJKOKEQ-AJNGGQMLSA-N 254.370 2.029 0 1 CEAF CC(=O)O[C@H]1C=CC(=O)O[C@H]1C=Cc1ccccc1 2356472989 PKVIZAJGBQSDSX-KBPBESRZSA-N 258.273 2.113 0 1 CEAF CC[C@@H](C)C[C@]1(c2ccc(N)cc2)CCC(=O)NC1=O 28767623 VDGVAXCBOVKXRA-BZNIZROVSA-N 274.364 2.379 0 1 CEAF CO[C@@H]1OC(=O)C2=C3CC(C)(C)C[C@@H]3[C@H](C)[C@H](O)C[C@H]21 2356865014 WIPUFEVHMOYVPR-WLBJOZJFSA-N 280.364 2.265 0 1 CEAF COc1cccc(CNC(=O)[C@@]2(C)CCCCN2C)c1 61907701 VHQCRZHHIINDNG-MRXNPFEDSA-N 276.380 2.186 0 3 CEAF COc1cccc(C[C@]2(O)c3ccccc3C3=NCCN32)c1 72124641 GBIUODWBZMXFGP-SFHVURJKSA-N 294.354 2.159 0 1 CEAF CCn1cc(Cn2cnc3scc(C)c3c2=O)cn1 32598314 XREMIJSSCIUMIB-UHFFFAOYSA-N 274.349 2.031 0 1 CEAF Cc1cc(C)c(-c2csc(NC(=O)C(=O)O)n2)c(O)c1 40503450 HXWUDZKVWBLNPV-UHFFFAOYSA-N 292.316 2.156 0 1 CEAF O=c1oc(Oc2ccc(O)cc2)nn1-c1ccccc1 140440744 OSNCUZPWLIURGW-UHFFFAOYSA-N 270.244 2.323 0 1 CEAF Oc1cccc([C@@H](O)c2nc3cccc(O)c3[nH]2)c1 586892585 RYPMNALYUXZJIB-CYBMUJFWSA-N 256.261 2.056 0 1 CEAF CCOc1cc(-c2nc3cnnc(O)c3[nH]2)ccc1C 587778794 UCHLVAWRMMOWPT-UHFFFAOYSA-N 270.292 2.433 0 1 CEAF C[C@H](Oc1ccc(F)c(F)c1)c1nc2c(N)ncnc2[nH]1 587148509 BGDWTTSUWGXCIV-LURJTMIESA-N 291.261 2.353 0 1 CEAF Cc1cc2[nH]c(-c3ccc(CC(=O)O)c(N)c3)nc2c(C)n1 587249322 HKJVYAGPRKHLLN-UHFFFAOYSA-N 296.330 2.451 0 1 CEAF N=c1cc2nc(-c3ccccc3/C=C/C(=O)O)[nH]c2c[nH]1 586879895 OGLCJIUKMZUDID-AATRIKPKSA-N 280.287 2.135 0 1 CEAF CS(=O)(=O)/C=C\c1nc2cc(Cl)c(F)cc2[nH]1 586926209 MHVUZYLVEUCUSB-IHWYPQMZSA-N 274.704 2.371 0 1 CEAF COC(=O)Nc1ccc(-c2nc3nccc(N)c3[nH]2)cc1 587243904 TWUVHBDLJJHXJM-UHFFFAOYSA-N 283.291 2.385 0 1 CEAF COCCOC(=O)C[C@]1(C)NCCc2ccc(F)c(C)c21 962142108 FLIOTIRVSDZORD-INIZCTEOSA-N 295.354 2.075 0 1 CEAF Cc1nc2c(N)[nH]c(=NCc3cccs3)nc2s1 1857752051 FAQMPXZLGHDHHK-UHFFFAOYSA-N 277.378 2.072 0 1 CEAF CC(C)[C@H]1Oc2c(ccc3c2CO[C@@](C)(O)C3)C1=O 14649754 CYPMCDMSUWADNK-UKRRQHHQSA-N 262.305 2.068 0 1 CEAF Oc1ccc([C@H]2Oc3cc(O)ccc3C[C@@H]2O)cc1 14806035 RHYGXRGFSFQNLC-DZGCQCFKSA-N 258.273 2.135 0 1 CEAF CC(=C[C@@H]1C[C@@]23[C@H]4CC[C@@](C)(O[C@H]2O1)[C@H]3C4)C(=O)O 2356324628 SIDAVWFGTAYCMJ-OIBVFGGESA-N 264.321 2.338 0 1 CEAF CC(C)NC1=NN=C(c2cccs2)[C@@H](CC(=O)O)S1 59932435 KJDOLLRDIKVSEZ-SECBINFHSA-N 297.405 2.396 0 3 CEAF N=C(N)Nc1ccc(C(=O)Nc2ccccc2)cc1 29133547 GRJDAVAWSPBJTJ-UHFFFAOYSA-N 254.293 2.244 0 1 CEAF CCCOc1ccccc1-c1nnc(NN)s1 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CEAF O=C(Nc1cc2ccccc2oc1=O)c1cccnc1 261081182 BSPNWHVLUDHSIF-UHFFFAOYSA-N 266.256 2.440 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(C(=O)O)[nH]1)O2 587397544 WPNHGFRRSYNIBZ-CYBMUJFWSA-N 286.287 2.310 0 1 CEAF C[C@H]1CNC(=O)C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587528196 XWZUYIGESDWGTQ-VOJFVSQTSA-N 299.370 2.425 0 1 CEAF O=C1C[C@@H](COC2COC2)Oc2c1ccc1c2CCCC1 587536935 YXIOPKLSEAIBLZ-LBPRGKRZSA-N 288.343 2.315 0 1 CEAF CCOC(=O)c1ccc2nc([C@@H](N)[C@@H](C)F)[nH]c2c1 587126057 VKHDQZIRIRPBSM-HQJQHLMTSA-N 265.288 2.097 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccnn1CCF)O2 587382819 OULWVFMYPGBKCE-AWEZNQCLSA-N 289.310 2.450 0 1 CEAF COc1cc2c3c(c1)O[C@@H](c1nc(C)co1)[C@@H](C2)C3=O 587437386 ZIESQHIZKKYVII-IINYFYTJSA-N 271.272 2.480 0 1 CEAF CC(C)(SCC(=O)O)c1nc2ccc(CCO)cc2[nH]1 586958827 HBOVZHDRNAZRHY-UHFFFAOYSA-N 294.376 2.151 0 1 CEAF O=c1c2c[nH]c3cc(O)ccc3c-2nn1-c1ccc(O)cc1 1772650830 HMAOWMNVKQLHMW-UHFFFAOYSA-N 293.282 2.230 0 1 CEAF COc1cc2c(cc1O)CCN1CC=C3C=C[C@H](OC)C[C@@]321 15203678 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Cn1c(-c2ccc(C(=N)N)cc2)cc2ccc(C(=N)N)cc21 5161526 MOXDXHWODMOZEL-UHFFFAOYSA-N 291.358 2.413 0 1 CEAF Cc1[nH]n(C)c(=O)c1C(=N)c1cccc(Br)c1 169324915 RGFNDQQWOWFIEC-UHFFFAOYSA-N 294.152 2.200 0 1 CEAF COc1ncccc1-c1cc(NC(C)=O)c2nnc(C)n2c1 1857583379 UQMJLWKYJPZPPG-UHFFFAOYSA-N 297.318 2.067 0 1 CEAF Cc1cccc(C[C@@H]2CCc3nc(N)nc(N)c3C2)c1 5892624 ANEBECZGILEHAA-LBPRGKRZSA-N 268.364 2.297 0 1 CEAF Nc1onc2c1Cc1c(noc1N)-c1ccccc1-2 1646930 UKNXRMPGJWQLGS-UHFFFAOYSA-N 254.249 2.065 0 1 CEAF CC(=O)N1N=C(c2cccnc2)O[C@@H]1c1ccccc1 103295372 SPJWONFHBVCGGM-OAHLLOKOSA-N 267.288 2.321 0 1 CEAF CCC[C@](O)(Cn1cncn1)C(=O)c1ccc(Cl)cc1 26009836 RMHMRWNUYJJCRN-AWEZNQCLSA-N 293.754 2.346 0 1 CEAF CCN(CC)C[C@@H](c1ccccc1F)N1CCN(C)CC1 28528177 RWPANTLIFBQUPV-KRWDZBQOSA-N 293.430 2.456 0 1 CEAF N#Cc1ccc(C(=O)Nc2ccc([C@H]3CCNC3)cc2)nc1 117717812 LXOZEABTQLYJDG-AWEZNQCLSA-N 292.342 2.282 0 1 CEAF Cc1ccc2nc(O)n3c(=O)n(-c4ccccc4)nc3c2c1 66260204 OGBTVLIUFUJHTH-UHFFFAOYSA-N 292.298 2.047 0 1 CEAF C[C@@H]1C(=O)O[C@@]2(C)O[C@H]1[C@@]1(C)C[C@@H](C)C[C@]2(C)O1 2356674818 VKWTYPKGZHWHNM-GOQSKOGNSA-N 254.326 2.258 0 1 CEAF COc1cc([C@@H]2OC[C@H]3COC[C@H]32)cc(OC)c1OC 2356731650 UVZSIXCKTWPZPS-GYSYKLTISA-N 280.320 2.046 0 1 CEAF CC1(NC2=NS(=O)(=O)c3cc(Cl)sc3N2)CC1 34639642 KSWXMXBXYDKVIY-UHFFFAOYSA-N 291.785 2.014 0 1 CEAF CCCSc1nc(=O)cc(O)n1-c1ccc(OC)cc1 1911575163 BXYNTUFNMZMGBI-UHFFFAOYSA-N 292.360 2.449 0 1 CEAF c1ccc2oc(C3=N[C@@]4(CN3)CN3CCC4CC3)cc2c1 73141634 VSDWHKURAUFXOY-KRWDZBQOSA-N 281.359 2.247 0 1 CEAF CCOSC(=O)c1cccc(C(=O)OCC)n1 238765227 PDOJYFBROITFMY-UHFFFAOYSA-N 255.295 2.083 0 1 CEAF c1ccc(CN[C@@]23O[C@@H]4[C@H]5[C@@H]2[C@@H]2[C@@H]6C[C@H]([C@@H]4[C@@H]63)[C@@H]52)cc1 253673773 AVESFRBKERIICX-FTBTZSRISA-N 265.356 2.259 0 1 CEAF Nc1cc(C(=O)O)cc(-c2nc3ccc(C(=O)O)cc3[nH]2)c1 587249960 USQUHXTXAMKXLC-UHFFFAOYSA-N 297.270 2.209 0 1 CEAF N[C@@H](N=O)c1ccc2nc(-c3cncc(F)c3)[nH]c2c1 587177116 PZAOAOFNLWAJEZ-LBPRGKRZSA-N 271.255 2.488 0 1 CEAF COc1cccc(CCc2nc3cncnc3[nH]2)c1 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291.314 2.416 0 1 CEAF CCCCCCC(=O)c1ccc(OS(N)(=O)=O)cc1 1550481 UNLHPJJZQQDTRV-UHFFFAOYSA-N 285.365 2.422 0 1 CEAF COc1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@H]2C1=O 2893141 SXVZBQVWHUZROU-AGCIHXOGSA-N 283.327 2.397 0 1 CEAF COCCNc1ncncc1-c1ccccc1OC 4267119 STHWPFCLTFRJAA-UHFFFAOYSA-N 259.309 2.211 0 1 CEAF COCCN[C@H]1CCC(=O)c2[nH]c3ccccc3c21 6006915 GNUWKYIUQKLQTH-LBPRGKRZSA-N 258.321 2.422 0 1 CEAF O=C(O)CSc1ncc2c(n1)-c1cc(F)ccc1OC2 100982190 BFDSRZXEIRYRND-UHFFFAOYSA-N 292.291 2.352 0 1 CEAF COC(=O)[C@@H]1[C@@H](c2ccc(C)cc2)C[C@H]2CC[C@H]1N2 100801638 YUMUSCBAOZYAIX-KBUPBQIOSA-N 259.349 2.392 0 1 CEAF Cc1ccc([C@H]2C[C@H]3C[C@H]4OC(=O)[C@H]2[C@H]4N3C)cc1 100861815 MSYSJNYWJVZRGL-JARUQAPTSA-N 257.333 2.097 0 1 CEAF COc1cc(C=CC(=O)N2CCCCC2)ccc1O 2356525026 HSNHZGKSAZOEPE-UHFFFAOYSA-N 261.321 2.427 0 1 CEAF CC[C@@H](C)[C@H](CO)NC(=O)CCc1ccc2c(c1)CCO2 2356734703 LRKNCHQXMRXLDE-DOMZBBRYSA-N 291.391 2.077 0 1 CEAF c1ccc(-c2ccc3c(c2)OC[C@H](C2=NCCN2)O3)cc1 40949715 MOEPMTDKDUFBNH-MRXNPFEDSA-N 280.327 2.495 0 1 CEAF CCOC(=O)[C@]1(C)CCCN1C(=O)c1cccc(OC)c1 61928164 GRCUICXDWIBUFB-INIZCTEOSA-N 291.347 2.253 0 3 CEAF c1ccc(-c2cccc3c2OC[C@@H](C2=NCCN2)O3)cc1 40431295 MQSPJCMZCOHHPI-HNNXBMFYSA-N 280.327 2.495 0 1 CEAF CN(C)C(=O)OCC[C@@H](COc1ccccc1)N(C)C 473089314 RBURVZGCEZMEJN-ZDUSSCGKSA-N 280.368 2.084 0 1 CEAF NC1CC(Cc2nc3ccc(Br)nc3[nH]2)C1 587255388 MUTZVWCBPUGJRK-UHFFFAOYSA-N 281.157 2.000 0 1 CEAF COc1ccc2[nH]c(C(=O)Cc3ccccc3OC)nc2n1 587931758 SSBPDYNPFZNJPU-UHFFFAOYSA-N 297.314 2.401 0 1 CEAF Nc1ccc(F)c(Cc2nc3cc(F)cnc3[nH]2)c1 587141216 NTXGPZGJTOIYGB-UHFFFAOYSA-N 260.247 2.409 0 1 CEAF N=c1cc2nc(CCOCc3ccccc3)[nH]c2c[nH]1 587566521 QQIBRTFLMHUYCJ-UHFFFAOYSA-N 268.320 2.130 0 1 CEAF COc1ccc(C=C2N=C(SC)N(C)C2=O)cc1 1857613817 CMNJPCSSBYHLND-UHFFFAOYSA-N 262.334 2.227 0 1 CEAF COC(=O)[C@@H](c1ccccc1OC)[C@@H]1CCCCN1 13747242 WTAVBYHGJYGHET-JSGCOSHPSA-N 263.337 2.094 0 1 CEAF Oc1ncc([C@H]2C[C@H]3CC[C@H]2N3)cc1Br 100047996 XGKXXPRSBVYMNU-NQMVMOMDSA-N 269.142 2.158 0 1 CEAF CC(=O)N[C@@H](C)c1onc(-c2ccc(F)cc2)c1C(=O)O 2356299328 GKGRPQBVHAKYGU-ZETCQYMHSA-N 292.266 2.376 0 1 CEAF O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1ccc2occc2c1 29043106 CGFMUJGGEUGESY-BXUZGUMPSA-N 270.332 2.257 0 1 CEAF CC1=C[C@@H]2Cc3nc(O)ccc3[C@]3(C1)NCC(C)=C23 100792250 MDYWLSCGOQSWTQ-BZNIZROVSA-N 254.333 2.425 0 1 CEAF CC(=O)Nc1ccc(OC[C@H](O)[C@H](C)NC(C)(C)C)cc1 28769760 YXABSTVHPRQVFH-NHYWBVRUSA-N 294.395 2.161 0 1 CEAF O=C(O)[C@@H]1CCc2cc(CCn3ccnc3)sc2C1 28262963 ZINIAQJJKPWARU-LLVKDONJSA-N 276.361 2.377 0 1 CEAF Cc1noc(C)c1Cn1cc(NC(=O)c2ccc[nH]2)cn1 115731617 FXIZELTUWWZXPP-UHFFFAOYSA-N 285.307 2.117 0 1 CEAF Cc1nn2c(O)cc([C@@H]3CCCNCC3)nc2c1Cl 23128664 PVASIMBZGORMPC-SECBINFHSA-N 280.759 2.254 0 1 CEAF CC(=O)Nc1ccc(OC[C@@H](O)[C@H](C)NC(C)(C)C)cc1 28769763 YXABSTVHPRQVFH-XHDPSFHLSA-N 294.395 2.161 0 1 CEAF C=Cc1ccc(NC(=O)[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)O)cc1 64503944 FWKXRLRFSYNHNT-RFGFWPKPSA-N 287.315 2.146 0 1 CEAF CCOC(=O)[C@@]1(C)CCN1C(=O)c1cc(F)ccc1C 61928773 UZFZUKPQUQXTCG-OAHLLOKOSA-N 279.311 2.302 0 3 CEAF COC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1 32297154 RNHDWLRHUJZABX-ABAIWWIYSA-N 282.343 2.211 0 3 CEAF COc1ccc2oc(C(=O)C[S@](C)=O)cc2c1 198409397 KJNKYAWEAQZSKL-KRWDZBQOSA-N 252.291 2.003 0 1 CEAF CCN1CCCC[C@@H](NC(=O)c2ccccc2C)C1=O 199719013 GWRUPCGFKSTDCS-CQSZACIVSA-N 274.364 2.126 0 3 CEAF CN1[C@H]2CC[C@@H]1C[C@@H](OC(=O)c1c[nH]c3ncccc13)C2 263621183 WQGFCATXRXQKNB-ZSBIGDGJSA-N 285.347 2.345 0 1 CEAF in-vitro N[C@@H](c1ccsc1)c1nc2cnc(C(F)(F)F)[nH]c-2n1 587025679 PMXDSULZHUWPJQ-ZETCQYMHSA-N 299.281 2.433 0 1 CEAF C[C@@H]1C(=O)CC[C@@H]1Cc1nc2c(Cl)ncnc2[nH]1 587960873 CGXDDEPPMOVUIH-NKWVEPMBSA-N 264.716 2.164 0 1 CEAF COc1cc(C)c(N)c(-c2nc3c(N)ccnc3[nH]2)c1 587250503 XIXDODQJSLZQBA-UHFFFAOYSA-N 269.308 2.106 0 1 CEAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CC(N)C2)N1 587747020 OMYBRIZGFQUQMZ-LHROUJJASA-N 299.187 2.439 0 1 CEAF Nc1ccnc2nc(C(=O)Nc3ccccc3Cl)[nH]c12 587060890 VMBYYICUHACRKV-UHFFFAOYSA-N 287.710 2.446 0 1 CEAF Oc1nc(O)c2ccc(/C=C/c3ccccn3)nc2n1 587555897 SFODDLMDTSUUKK-SNAWJCMRSA-N 266.260 2.001 0 1 CEAF C=C(NC(C)=O)c1nc2cc(Cl)c(Cl)nc2[nH]1 587203281 KNBGLPZCTOKYHJ-UHFFFAOYSA-N 271.107 2.372 0 1 CEAF Nc1nc(N)c2nc(CCc3ccc(F)cc3)ccc2n1 1772606513 LJUGIFQAXXJQQW-UHFFFAOYSA-N 283.310 2.114 0 1 CEAF CNC(=O)Nc1ccc2[nH]cc(C3CCN(C)CC3)c2n1 13523773 OPIDMBKDLIZFRZ-UHFFFAOYSA-N 287.367 2.123 0 1 CEAF COC(=O)[C@H]1C[C@H]2CC[C@H]([C@H]1c1cccc(OC)c1)N2C 169335599 VYGCFTCYVVSSTI-BVUBDWEXSA-N 289.375 2.435 0 1 CEAF NC(=O)c1ccc(-c2cc(O)c3c(=O)cccc-3o2)cc1 169730039 XBJPJDPCAGGMBJ-UHFFFAOYSA-N 281.267 2.216 0 1 CEAF CCOC(=O)c1cc2c(cn1)[nH]c1cccc(N)c12 1622959 MTMKKQZHXHWHCI-UHFFFAOYSA-N 255.277 2.475 0 1 CEAF NCCOc1ccc2c(c1)ncn2-c1ccccc1 3832262 FRNOZBQRWVZMPL-UHFFFAOYSA-N 253.305 2.363 0 1 CEAF CC1(C)OC(C)(C)c2nc(-c3cccnc3)nnc21 27554710 SWHVNYFLJPHETK-UHFFFAOYSA-N 256.309 2.434 0 1 CEAF CCOC(=O)[C@H]1CCC(=O)[C@@H]1CC(=O)c1ccco1 59587362 SNGQGOISUWTRTB-VHSXEESVSA-N 264.277 2.011 0 1 CEAF biogenic,in-vitro Cc1nc2ncnn2c2c1CCN2CCc1ccccc1 28007303 RAAPUTBECTXWCM-UHFFFAOYSA-N 279.347 2.038 0 1 CEAF NC1=CC=C2SN=C3c4ccccc4C(=O)[C@@H]1[C@@H]23 28966704 KVVZPLOTMXGPIE-NWDGAFQWSA-N 254.314 2.306 0 1 CEAF CN[C@H]1Cc2c[nH]c3cccc(c23)[C@H]1C=C(C)CO 2356478106 SAHHMCVYMGARBT-HIFRSBDPSA-N 256.349 2.334 0 1 CEAF CC(C)n1cnc2c(NC3CCC(N)CC3)ncnc21 72107824 ISTZKPFDMYJBHY-UHFFFAOYSA-N 274.372 2.089 0 1 CEAF NC(=O)c1ccc(-c2cc(Br)cnc2N)cc1 74387834 PLOCUEUKFCAPEX-UHFFFAOYSA-N 292.136 2.192 0 1 CEAF O=c1[nH]c2c(Cl)ncnc2n1[C@@H]1C[C@H]2CC[C@@H]1C2 72110853 ROXYVTSVNDTCCR-XLPZGREQSA-N 264.716 2.134 0 1 CEAF CCOC(=O)/C=C\n1nnnc1-c1ccc(Cl)cc1 45496625 OBXNRTWLQUOURS-FPLPWBNLSA-N 278.699 2.027 0 1 CEAF C[C@H](Oc1cc(=O)oc2ccccc12)C(=O)N1CCCC1 95573121 QHBKNDJFHHJRNA-NSHDSACASA-N 287.315 2.183 0 1 CEAF CS(=O)(=O)/C=C/c1nc2ccc3ncccc3c2[nH]1 586926485 PYDPMVIOCHKGTR-SOFGYWHQSA-N 273.317 2.126 0 1 CEAF CC[C@@]1(C)CCc2nc3nc(O)nc(O)c3cc2C1 587562035 NWPDEOIXYZTUAM-AWEZNQCLSA-N 259.309 2.341 0 1 CEAF CCO[C@@H]1CC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587442600 MBSJBDARJUMLDQ-AXAPSJFSSA-N 274.316 2.380 0 1 CEAF Cc1cncc2nc(Cc3ccc(CC(=O)O)cc3)[nH]c12 587962079 QMKYXFMLBBKHOL-UHFFFAOYSA-N 281.315 2.484 0 1 CEAF CCCc1c(O)ccc2c1O[C@](C)(CO)CC2=O 587492955 ZRLXPSQARWIZLB-AWEZNQCLSA-N 250.294 2.061 0 1 CEAF COc1cccc2c3c(cnc12)CCN[C@H]3c1ncc[nH]1 963061766 XUYGZEHXBNCEFN-OAHLLOKOSA-N 280.331 2.202 0 1 CEAF O=C1NN(c2ccccc2)C[C@@H]1Cc1cccs1 13821616 CHPXCBUSISLBJN-NSHDSACASA-N 258.346 2.458 0 1 CEAF Oc1nc2ccccc2c2nc(-c3cccnc3)nn12 13860966 MZVWOOJKIFXNDI-UHFFFAOYSA-N 263.260 2.045 0 1 CEAF COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1cccnc1 169371928 VLOHMAQWBNIHQH-WIWGIAMLSA-N 284.359 2.121 0 1 CEAF Cc1ccc2c(c1)C(=O)N([C@H](CC(=O)O)c1ccco1)C2=O 1857635239 KGZCPSSMAYBOAQ-GFCCVEGCSA-N 299.282 2.400 0 1 CEAF CC(=CCC[C@](C)(O)[C@@H]1CC[C@@](C)(O)[C@H]1C)CO 2356440788 QGUPPGVBDCWDSK-YJNKXOJESA-N 256.386 2.253 0 1 CEAF CC(C)C[C@@H](C(=O)O)N1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O 4104411 ZWGQYPYNNLAWSN-DCAQKATOSA-N 299.754 2.003 0 1 CEAF COc1ccccc1-c1csc(CC[C@@H](N)C(=O)O)n1 6424931 XIVSAXZSRNYBPH-SNVBAGLBSA-N 292.360 2.163 0 1 CEAF CC(C)CNC1=C[C@H]2NC(=O)C=C(C(F)(F)F)[C@@H]2C=C1 101108329 SASHGXYHGZNOCU-CMPLNLGQSA-N 286.297 2.289 0 1 CEAF C[C@]1(CO)C=Cc2c(ccc3c(C(=O)O)c[nH]c23)O1 2356325939 RNQOSFLKODNGRK-CQSZACIVSA-N 259.261 2.023 0 1 CEAF O=C(Cn1cc(-c2ccccn2)nn1)c1ccccc1 64448839 DUBWAWWWKYIRMV-UHFFFAOYSA-N 264.288 2.223 0 1 CEAF CNCCn1c(=N)sc2cc(OC(F)(F)F)ccc21 26673140 IRDWWLHZEYRLKO-UHFFFAOYSA-N 291.298 2.300 0 1 CEAF CN(C)CCN1CC[C@H](C2C3CC4CC(C3)CC2C4)C1=O 26189610 WHAWKEUXEMPHQH-OBYDGYHJSA-N 290.451 2.469 0 1 CEAF C[C@]1(O)CCC[C@]2(C)CCC(=C(CO)CO)C[C@@H]12 2356829786 JBXXDJKFQDESAJ-KFWWJZLASA-N 254.370 2.009 0 1 CEAF CC[C@@H]1c2ncn(CC)c2CCN1C(=S)NC(C)C 33865622 QUXKHZNZCYIGGS-LLVKDONJSA-N 280.441 2.495 0 1 CEAF O=C1c2ccccc2C(=O)N1c1cccc(CO[N+](=O)[O-])c1 72179128 LTYKQEXOGFRBCK-UHFFFAOYSA-N 298.254 2.196 0 1 CEAF Cc1ncn2c1Cn1ncnc1-c1c(Cl)cccc1-2 35875155 UMQUUXLLUHJNGK-UHFFFAOYSA-N 271.711 2.454 0 1 CEAF O=C1NC(=O)c2cc3c(-c4cccc(O)c4)c[nH]c3cc21 73168107 GXANGPSTEUHEEY-UHFFFAOYSA-N 278.267 2.424 0 1 CEAF CCOc1cc(O)cc(S(=O)(=O)c2ccccc2)n1 40392592 FVANNPYYNYCRDF-UHFFFAOYSA-N 279.317 2.019 0 1 CEAF O=c1oc2ccccc2n1CCCCn1ccnc1 299867028 XHEIKTCZFWIPKO-UHFFFAOYSA-N 257.293 2.271 0 1 CEAF c1cc2cc(-c3ccc(N4CCOCC4)nn3)ccc2[nH]1 299861420 LHSSCZKSNLGEIL-UHFFFAOYSA-N 280.331 2.462 0 1 CEAF COc1ccc(-c2nc3c(N)ccnc3[nH]2)c(Cl)n1 587083583 BBZRAEQQFQHQKN-UHFFFAOYSA-N 275.699 2.264 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@@H]3O[C@H]31)O2 587409138 PZQJUDRDHVTLOM-CFVMTHIKSA-N 259.305 2.233 0 1 CEAF Cc1c(-c2nc3ncncc3[nH]2)oc2c1[C@@H](O)CCC2 586904333 RZNKSMZRVGDVNB-VIFPVBQESA-N 270.292 2.291 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cn3cccnc3n1)O2 587393629 JQZJVGHLRYNOFY-CQSZACIVSA-N 294.314 2.326 0 1 CEAF O=C(O)/C=C/C=C/c1nc2c(F)c(F)ccc2[nH]1 587969068 PWKRPKYGFMMPCJ-ZPUQHVIOSA-N 250.204 2.495 0 1 CEAF CCCc1c(O)ccc2c1O[C@H](COCOC)CC2=O 587480254 OFRZRUVOSXPUMA-JTQLQIEISA-N 280.320 2.299 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)CCC[C@H]3c1cccnc1 587554207 GGVYKRGSSYZZCN-JTQLQIEISA-N 294.314 2.299 0 1 CEAF COc1cncc2nc([C@@H](N)c3ccc(F)cc3F)[nH]c12 587152162 ZXVXCRGYBQBYOG-LBPRGKRZSA-N 290.273 2.293 0 1 CEAF Cc1cc(C(F)(F)F)nn1[C@@H](C)C[C@H](N)N=O 957627745 UXACOBLZZHQTAT-POYBYMJQSA-N 250.224 2.213 0 1 CEAF CC(C)c1nn(C)c2c1[C@H](C[C@@H]1CCOC1)NCC2 962920158 LNGIZCWHOVHSRX-RYUDHWBXSA-N 263.385 2.157 0 1 CEAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCCC2=O)cc1 5891081 VIZPKNKXHAFNFC-LBPRGKRZSA-N 281.377 2.033 0 1 CEAF COc1cc(O)c2c(O)c3c(cc2c1)C[C@@](C)(O)CC3=O 13480344 BFMIUBHJKFRWIV-MRXNPFEDSA-N 288.299 2.140 0 1 CEAF Cc1c(C)c2c(c(C)c1N)C[C@@](C)(CN1CCOCC1)O2 13652102 DJIMLFLJLTXARX-KRWDZBQOSA-N 290.407 2.220 0 1 CEAF CCO[C@@H]1CCC[C@H](CC(=O)NNc2ccccc2)[C@H]1O 16970555 IOPUZZHFLYIKJJ-XNRPHZJLSA-N 292.379 2.086 0 1 CEAF C[C@H]1C[C@]23CCN(C)[C@H](Cc4ccc(O)cc42)[C@H]3O1 169316835 KGDVKGCYEPTIAL-ZWMNYZCKSA-N 259.349 2.068 0 1 CEAF CCNCCN[C@H]1c2ccccc2OCc2ncccc21 27877969 MIOYGJRMSAWAEP-QGZVFWFLSA-N 283.375 2.263 0 1 CEAF CCCCCCC1(c2ccccc2)C(=O)NC(=O)NC1=O 1997036 LWBGXTORWSRDHX-UHFFFAOYSA-N 288.347 2.261 0 1 CEAF in-vivo CO/C(O)=C1\C(C)=NC(=S)N[C@H]1c1ccco1 103346695 VPUXJMDJNFMQMX-WKMLFNHBSA-N 252.295 2.086 0 1 CEAF Cc1c(C)n(CCc2ccccc2)c2[nH]c(=O)oc(=O)c12 28022593 PJNGGAOWCQVDHN-UHFFFAOYSA-N 284.315 2.142 0 1 CEAF CC(C)[C@@H](N)[P@](=O)(O)C(=O)Nc1ccccc1 28702409 RRAZEZIBWVOJPW-JTQLQIEISA-N 256.242 2.430 0 1 CEAF OC1=C2C(=Nc3nnnn3[C@H]2c2ccccc2F)CCC1 103627574 LNKACOLJHZBENK-ZDUSSCGKSA-N 285.282 2.484 0 1 CEAF CC1(C)Oc2ccsc2[C@@H](N2CCCCC2=O)[C@@H]1O 27439538 GETRHWLSLKKRAJ-YPMHNXCESA-N 281.377 2.334 0 1 CEAF CN1CC[C@H](c2ccc(Cl)cc2)[C@H](C(=O)N(C)C)C1 26822944 DMWLTIQYONJIPM-ZIAGYGMSSA-N 280.799 2.464 0 1 CEAF COc1cc(O)c2c(c1C)[C@](C)([C@H](C)OC(C)=O)OC2=O 2356631089 OUUXKHKKSVDNRE-AYVTZFPOSA-N 294.303 2.046 0 1 CEAF CC[C@H]1Cc2c([nH]c3ccc(OC)cc23)[C@H](C(=O)O)N1 28948176 XYWKVJOWOSIIEX-RMLUDKJBSA-N 274.320 2.227 0 1 CEAF CC[C@@H](C)[C@H](N)C(=O)N1Cc2cccc(F)c2C1 45496307 WMTZTXQJZSAPGO-RNCFNFMXSA-N 250.317 2.041 0 1 CEAF COC(=O)C(C)(C)[C@@H]1C=C[C@@]2(CO)[C@@H](O)CC(C)=C[C@H]2C1 84689333 NVILRPFGVLEDHL-FHIRATQRSA-N 294.391 2.068 0 1 CEAF c1ccc(CCN[C@@]23O[C@H]4[C@@H]5[C@H]6C[C@@H]([C@@H]7[C@@H]6[C@@H]4[C@@H]72)[C@H]53)cc1 253658923 BYVQTJXYHQZWAC-DQCTZFCJSA-N 279.383 2.302 0 1 CEAF COc1ccc([C@H]2CCN(Cc3cccnc3)C[C@H]2O)cc1 263592347 KJVSEDNCGBHECA-QZTJIDSGSA-N 298.386 2.441 0 3 CEAF CCCOc1ccccc1C(=O)Nc1ncnc2[nH]cnc12 299859474 XUYRYPPBIGXRMY-UHFFFAOYSA-N 297.318 2.394 0 1 CEAF Nc1ncnc2[nH]c(-c3cc(S)ccc3F)nc12 587142636 IOIMMBOWNZLFKS-UHFFFAOYSA-N 261.285 2.030 0 1 CEAF COC(=O)c1ccc2nc(-c3cccc(OC)c3O)[nH]c2n1 587785472 BANDOAPVBSUMMV-UHFFFAOYSA-N 299.286 2.126 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)[C@@H]1C[C@H]3[C@@H]2CCC[C@@H]12 587561210 FNFNCFVNMYZUMV-LURQLKTLSA-N 269.304 2.437 0 1 CEAF FC(F)(F)c1cc2nc([C@H]3CCOC3)[nH]c2cn1 586910763 AVOFEZGHJKXZGY-LURJTMIESA-N 257.215 2.481 0 1 CEAF Nc1cc(Cl)ccc1-c1ccc2c(O)nc(O)nc2n1 587368178 DCNGKQFSGWLGBW-UHFFFAOYSA-N 288.694 2.339 0 1 CEAF COc1cc2c3c(c1)O[C@@H](c1cn(C)nc1C)[C@@H](C2)C3=O 587433631 ZZBCMTHMGLEWTC-MEDUHNTESA-N 284.315 2.226 0 1 CEAF COC(=O)CCc1nc(OC)c2c3c(sc2n1)CCC3 1857634114 LMADPCLRSGVBAW-UHFFFAOYSA-N 292.360 2.294 0 1 CEAF CCC(=O)[C@H](C)SC(=S)NCC/C=C/[S@](C)=O 1857650099 GOCLILMTMPKPFK-FYNFUQSBSA-N 293.479 2.244 0 1 CEAF COc1cc2c(cc1OC)C(=O)[C@@H](Cc1cnc[nH]1)CC2 14946272 NQEYJGVOWQYWHZ-LLVKDONJSA-N 286.331 2.415 0 1 CEAF Cc1nc2n(c1C)Cc1cnnn1-c1ccccc1-2 209983234 FTPQGFZDRACKRP-UHFFFAOYSA-N 251.293 2.109 0 3 CEAF CCCC(=O)Nc1nc(N)c2c(ccc3[nH]ccc32)n1 103297898 YTHUZJCGJHJUGP-UHFFFAOYSA-N 269.308 2.432 0 1 CEAF O=C1CCCC(=O)C1C(=O)c1ccccc1Cl 100855643 TYJXBELAFWQDPT-UHFFFAOYSA-N 250.681 2.461 0 1 CEAF in-vivo COC(=O)[C@@H]1[C@H](c2ccc(N)cc2)C[C@@H]2CC[C@H]1N2C 27109194 NFYQZRCMOMKICY-BYNSBNAKSA-N 274.364 2.008 0 1 CEAF CN1[C@H]2CC[C@@H]1CC(NC(=O)c1ccc(N)c(Cl)c1)C2 26742400 CYJJGQRAQJRPFE-YOGCLGLASA-N 293.798 2.277 0 1 CEAF Cc1noc([C@H](C)NC(=O)NC2CCCCC2)c1C(=O)O 2356299311 FOTSRWXFPBSTFE-VIFPVBQESA-N 295.339 2.374 0 1 CEAF COc1ccc(O)c2c1C(=O)O[C@H](CCCC(C)=O)C2 2356756920 DTZZJVJWGUYQFS-SNVBAGLBSA-N 278.304 2.242 0 1 CEAF CC(=O)Nc1nn(-c2ccccc2)c(=O)c2ccccc12 71317314 VMPZPQMIDNUAKX-UHFFFAOYSA-N 279.299 2.344 0 1 CEAF Cc1ccc(NNC2=CCCNC2=O)c(Br)c1 33673702 SXUIYZPZADJANY-UHFFFAOYSA-N 296.168 2.078 0 1 CEAF COC(=O)c1cc2c(N)c3c(nc2nc1C)CCCC3 49048778 FQFLQQWHOCNXQY-UHFFFAOYSA-N 271.320 2.186 0 1 CEAF NS(=O)(=O)c1ccc2nc(C3(F)CCCCC3)[nH]c2c1 587132271 OWRNOBSWISHZMN-UHFFFAOYSA-N 297.355 2.339 0 1 CEAF COCc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)no1 587395076 OEMPHGNSSFOJBA-AWEZNQCLSA-N 288.303 2.418 0 1 CEAF Cc1ncsc1CCc1nc2cc(N)c(N)cc2[nH]1 587028282 PAODHNAORWJFBE-UHFFFAOYSA-N 273.365 2.277 0 1 CEAF O=c1c2cc(Cl)ccc2cnn1-c1ncc(Cl)cn1 587652209 YJXKJEUDZIPHII-UHFFFAOYSA-N 293.113 2.483 0 1 CEAF CC(C)=CC[C@H](O)[C@@](C)(O)[C@@H](O)CCc1ccoc1 15221783 CMZDXVWBNDYBLY-SOUVJXGZSA-N 268.353 2.041 0 1 CEAF O=C1C[C@@H](c2c[nH]c3ccc(C(F)(F)F)cc23)C(=O)N1 1772650871 NHDTXKVOQKKWPN-QMMMGPOBSA-N 282.221 2.317 0 1 CEAF COc1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1OC 13834548 FAJQQNNFUXNRRC-UHFFFAOYSA-N 297.314 2.346 0 1 CEAF CCCCCC(=O)[C@@]1(O)CCC(=O)N1CC(C)C 14657837 ZJYUFDTTZVGZAW-AWEZNQCLSA-N 255.358 2.103 0 1 CEAF biogenic,in-vitro C[C@H](NC(=O)CS[C@H](C)C(=O)O)[C@@H]1C[C@@H]2CC[C@@H]1C2 169293908 BPHXMMWGYIRNTF-KQSJRHEJSA-N 285.409 2.134 0 1 CEAF c1cnc(C2=NO[C@H](c3cc4cncnc4s3)C2)cn1 1857607418 KQIAIEYPZGHLEX-NSHDSACASA-N 283.316 2.347 0 1 CEAF CC(=O)C1c2cccc(O)c2C(=O)c2c(O)cccc21 13606543 JLVFGQSHNYEUIN-UHFFFAOYSA-N 268.268 2.363 0 1 CEAF in-vivo O=C1Sc2ccc(Cl)cc2C(=O)N2CSC[C@@H]12 1862217 AOMSSVKFLVEWEK-QMMMGPOBSA-N 285.777 2.487 0 1 CEAF CC(=O)N1CCC2(CC1)CCN(c1ccncc1)CC2 3955983 AKWKQCNDCBIWOB-UHFFFAOYSA-N 273.380 2.311 0 1 CEAF O=C1Cc2cc(OC(=O)c3ccccc3)ccc2O1 64437707 XEJNGIWUKCFTGJ-UHFFFAOYSA-N 254.241 2.367 0 1 CEAF N#CNC1=NC[C@@H]2CCC[C@@H]2N1Cc1ccc(Cl)nc1 35079184 MWSRHBJXUQKVFX-RYUDHWBXSA-N 289.770 2.146 0 1 CEAF COCCNCc1cncc(-c2ccc(F)cc2OC)n1 71334944 HLJWDAFEAVLAAZ-UHFFFAOYSA-N 291.326 2.027 0 1 CEAF NC(=O)N1N=C(c2ccccc2)C[C@@H]1c1ccncc1 72174933 AIYSLZCUWBROPT-CQSZACIVSA-N 266.304 2.311 0 1 CEAF CC(C)[C@]1(O)C=C2[C@@](C)(O)CC[C@]2(O)[C@@H](C)CC1 140021477 DFBVMUXIWBUJCV-MHEUCROKSA-N 254.370 2.006 0 1 CEAF N=c1n(CCCN)c2ccccc2n1Cc1ccccc1 377810359 RPPFGRFLQSWSAI-UHFFFAOYSA-N 280.375 2.319 0 1 CEAF NS(=O)(=O)c1cc(-c2cnc(C3CCC3)o2)cs1 473129469 GZRZFYFDSMQOLE-UHFFFAOYSA-N 284.362 2.318 0 1 CEAF C[C@@H](Sc1ncccn1)c1nc2cc(N)c(N)cc2[nH]1 586961782 LTXMANOTXDMBNL-SSDOTTSWSA-N 286.364 2.371 0 1 CEAF Fc1cc(Cl)cc2nc(C[C@H]3COCCO3)[nH]c12 586909062 DVWYALAXNWHHFD-QMMMGPOBSA-N 270.691 2.313 0 1 CEAF CCOc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1N 587553017 DVWBVFSYZVSWJP-UHFFFAOYSA-N 298.302 2.084 0 1 CEAF COc1cncc2nc(CCOc3ccc(C=O)cc3)[nH]c12 587566495 PFFBBZYJPYBPSK-UHFFFAOYSA-N 297.314 2.401 0 1 CEAF CCOC(=O)[C@@H](NC(C)=O)c1cc2c3c(cccc3n1)CC2 587211997 APHQWUXNJHHYMO-INIZCTEOSA-N 298.342 2.074 0 1 CEAF NCCOCc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 587245799 FHMSAKIYYGZCKD-UHFFFAOYSA-N 295.342 2.269 0 1 CEAF Oc1cccc2c1OCC(c1nc3c(O)nccc3[nH]1)=C2 586907634 HYCMXCPPFQORMG-UHFFFAOYSA-N 281.271 2.302 0 1 CEAF COc1ncc(F)cc1-c1nc2cnc(Cl)[nH]c-2n1 587175462 DQIWMUCCVUKYIV-UHFFFAOYSA-N 279.662 2.168 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCN(C)C[C@H]1C)O2 587395798 ONSSSNRXRBZGHK-BZNIZROVSA-N 274.364 2.253 0 1 CEAF COc1cc2c3c(c1)O[C@@H](c1cnc(C)n1C)[C@@H](C2)C3=O 587431293 NKLYCQNVHNHFPK-MEDUHNTESA-N 284.315 2.226 0 1 CEAF CC(C)CN1CCC(=O)N(CCOc2ccccc2)CC1 12474490 LUALLONRSDPYLH-UHFFFAOYSA-N 290.407 2.256 0 3 CEAF CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN(C)C 13603395 NMRSWXVEITZBIQ-DOTOQJQBSA-N 274.408 2.374 0 1 CEAF in-vivo CCCOc1cc(NC(=O)CC)nc(SC)n1 14975596 QYJDYRFPFRKOAF-UHFFFAOYSA-N 255.343 2.336 0 1 CEAF CCOC(=O)/C=C/[C@@H](CC(C)C)NC(=O)C(F)(F)F 206037082 SFESXXXJZDHIED-CYNONHLPSA-N 281.274 2.199 0 3 CEAF CCCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1 27554719 KTCRDBPXCFRJLS-ZDUSSCGKSA-N 258.321 2.135 0 1 CEAF COc1ccc2c(c1)c1nnc(SC)nc1n2C 1366280 PPFWHBXTJRKOJU-UHFFFAOYSA-N 260.322 2.247 0 3 CEAF CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@]1(C)CN 29047100 CQJCAOGPWRQORA-CVEARBPZSA-N 260.381 2.162 0 1 CEAF CC1(C)O[C@](C)(c2ccc(C(=O)O)cc2O)CC[C@@H]1O 2356444175 NJYYNDIOQUHINB-WFASDCNBSA-N 280.320 2.256 0 1 CEAF O=C1Oc2cc(O)ccc2[C@H]2Oc3ccc(O)cc3[C@H]12 2356485104 SIFPXKDIKFJDLT-UONOGXRCSA-N 270.240 2.234 0 1 CEAF O=C1O[C@H](O)C(c2ccccc2)=C1[C@H](O)c1ccccc1 2356663227 YWBRXRXMXOEXLY-CVEARBPZSA-N 282.295 2.049 0 1 CEAF Cc1ccc(C2=NCCn3c2c2ccccc2[n+]3[O-])cc1 36383468 BYCKTLNQPSADHZ-UHFFFAOYSA-N 277.327 2.434 0 3 CEAF CCc1ccc2oc(N3CCN4CCC3CC4)nc2n1 35837968 YABLRALLVGHPFP-UHFFFAOYSA-N 272.352 2.070 0 1 CEAF C[C@H](O)Cc1nsc(Nc2ccc([C@H](C)O)cc2)n1 82051800 YPMRREXZOHDZPH-IUCAKERBSA-N 279.365 2.258 0 1 CEAF Cc1ccc2c(ccc3nc(COCC(=O)O)[nH]c32)n1 587563559 UMDGUTHJTOMNBM-UHFFFAOYSA-N 271.276 2.021 0 1 CEAF OC1(c2nc3ncc[nH]c-3n2)CCC(C(F)(F)F)CC1 587126009 IZYXFLMLQFPASG-UHFFFAOYSA-N 286.257 2.245 0 1 CEAF C[C@@H](Cc1nc2ccnc(Br)c2[nH]1)N(C)C 587190579 IMESKIQXOQBPBK-ZETCQYMHSA-N 283.173 2.213 0 1 CEAF COc1cc2nc(C[C@H](C)N(C)C)[nH]c2cc1OC 587191134 LBTKTEKPVQPDMU-VIFPVBQESA-N 263.341 2.073 0 1 CEAF O=C(O)[C@@H]1CCc2nn(Cc3ccccc3)cc2C1 169339691 XRQLUZCKZNMEKM-GFCCVEGCSA-N 256.305 2.121 0 1 CEAF Fc1ncc([C@@H]2C[C@H]3CC[C@H]2N3)cc1-c1cncnc1 1772582807 KUUFRBVSXHOGGP-MBNYWOFBSA-N 270.311 2.286 0 1 CEAF COc1ccc2c(c1Cl)N1CCCNC[C@H]1CC2 1772600412 BQHIAGGEKIIKKH-LLVKDONJSA-N 266.772 2.463 0 1 CEAF CC1=CC(=O)N[P@@](=O)(Oc2ccc(C)cc2)N1 5504031 ASVIYTBDPRIPFT-KRWDZBQOSA-N 252.210 2.105 0 1 CEAF CCCCCC[C@H](O)c1csc(S(N)(=O)=O)c1 13736773 LBZFYMPCHLVMPY-JTQLQIEISA-N 277.411 2.399 0 1 CEAF c1ccc2c(c1)nnn2[O+]=C(N1CCCC1)N1CCCC1 395620 WWLPQAXROLNWNV-UHFFFAOYSA-N 286.359 2.042 0 1 CEAF CC[C@H](COC(=O)NC)NC(=O)Oc1cccc(C)c1 3638086 PGDADGOXBKQUHK-LLVKDONJSA-N 280.324 2.218 0 3 CEAF COCCNC(=O)c1cc2sc(Cl)cc2n1C 6804698 WJPMPLYTBNASBO-UHFFFAOYSA-N 272.757 2.269 0 1 CEAF O=C1CCC(c2ccc(-c3ccncc3)cc2)=NN1 27523639 BOXKVTYAMIGPJG-UHFFFAOYSA-N 251.289 2.363 0 1 CEAF Cc1ccnc2ccc(Cc3cnc(N)nc3N)cc12 29569115 WHLMSTTWJMOYPJ-UHFFFAOYSA-N 265.320 2.088 0 1 CEAF C[C@@H](c1cc(F)ccc1F)S(=O)(=O)c1cccc[n+]1[O-] 27526750 ZVMLCDRWELUNFU-VIFPVBQESA-N 299.298 2.133 0 1 CEAF CC(C)NC[C@@H](O)CCOc1cccc2[nH]ccc12 28823880 DJWOTJGQRBWXIN-LBPRGKRZSA-N 262.353 2.296 0 1 CEAF in-vivo CC=C[C@@H]1CO[C@]2(C)Oc3cc(C)oc(=O)c3C[C@H]12 2356491791 PTWFCYRSHMFZKL-IXPVHAAZSA-N 262.305 2.438 0 1 CEAF CCOC(=O)[C@@H]1C[C@H](OSC)[C@H]2OC(C)(C)O[C@H]2C1 2356727629 QIVDTEXMOMKCRS-NAKRPEOUSA-N 290.381 2.143 0 1 CEAF Cn1nc(-c2ccccc2)c2c3c(c(=O)[nH]c21)CCC3 40975925 KNFQMIQCXONZJE-UHFFFAOYSA-N 265.316 2.417 0 1 CEAF C[C@H]1CC[C@H]2[C@@](C)(C=C[C@]3(O)CO[C@](C)(O)C(=O)[C@]23C)C1 238739036 POOMIGIYINVQEN-VUGSXULSSA-N 294.391 2.044 0 1 CEAF Cc1nc2ccccn2c1C(=O)Nc1ccccn1 299840868 ZSAQLNKCRGSROY-UHFFFAOYSA-N 252.277 2.290 0 1 CEAF C[C@H]1C(=O)CC[C@@H]1Cc1nc2cc3nc(O)[nH]c3cc2[nH]1 587963825 UBNQBQXXEQSSPN-HTQZYQBOSA-N 284.319 2.303 0 1 CEAF Nc1ncnc2nc(C(=O)Cc3ccc(Cl)cc3)[nH]c12 587069878 LWKGSSKYXJVDGA-UHFFFAOYSA-N 287.710 2.014 0 1 CEAF Cc1ccnc2[nH]c(CS(=O)(=O)C3CCCC3)nc12 586924267 NNPCDGXCBVEIKK-UHFFFAOYSA-N 279.365 2.124 0 1 CEAF OCc1ccc2nc(-c3cnc(Cl)nc3)[nH]c2c1 587086056 QKVWTYVLEDFTIQ-UHFFFAOYSA-N 260.684 2.166 0 1 CEAF COc1cc2c3c(c1)O[C@@H](c1c[nH]c(=N)s1)[C@@H](C2)C3=O 587450692 HJGXJXLIWMKFRA-ISVAXAHUSA-N 288.328 2.053 0 1 CEAF CC(C)(C)OC(=O)NCc1ccc([C@@H](N)N=O)cc1 957680139 WLGSHVUNCROJGT-NSHDSACASA-N 265.313 2.435 0 1 CEAF Oc1nc2cc(Cl)cc(Cl)c2n2cnnc12 13726924 HHAREHKTEFCEMS-UHFFFAOYSA-N 255.064 2.290 0 1 CEAF CO[C@]12C[C@@H]3CCC[C@@H](C)[C@@]3(C)[C@@H](O)C1=C(C)C(=O)O2 15055176 UTOHVMLCPJSXEB-MIXZUZKTSA-N 280.364 2.410 0 1 CEAF endogenous,in-man CC1=CC[C@H]([C@@](C)(O)[C@@H](O)C/C=C(\C)C(=O)O)CC1 1857556118 DHIQDGIZFCYWLZ-KBOBTTKFSA-N 268.353 2.266 0 1 CEAF Cc1cc(-c2cncnc2)c(O)c2c1C[C@@H](C)OC2=O 1857549281 DFRBZNCWKFIDJL-SECBINFHSA-N 270.288 2.259 0 1 CEAF Cc1ncc(Cc2cc(CO)cc(C(F)(F)F)c2)c(=N)[nH]1 1857766108 OOKDCRCMINAGGV-UHFFFAOYSA-N 297.280 2.299 0 1 CEAF Nc1ccc(-c2ccc(Cl)cc2)n[n+]1CCCC(=O)O 100687421 LOBNIVNGRUTMOS-UHFFFAOYSA-O 292.746 2.137 0 1 CEAF COc1cc(C(C)=C[C@@H](C)CC(=O)O)oc(=O)c1 2356348906 KNUGOOSWDXWFQX-MRVPVSSYSA-N 252.266 2.163 0 1 CEAF CC1(C)O[C@]2(C)CC[C@@H]1C[C@@H]1[C@@](C)(O)CC[C@]12O 2356411058 XNABOVWXFKMYBK-NXRJPMIISA-N 254.370 2.246 0 1 CEAF CC(C)=CC[C@H](O)C(C)=CCCC1=CC(=O)O[C@@H]1O 2356750967 DVMHOADEMGTVLF-ZFWWWQNUSA-N 266.337 2.232 0 1 CEAF CC(C)=CCC/C(C)=C/C=C/C(=O)NC[C@H](N)CCO 40863796 DYDZAFPFZIJXKB-WPOLDJQQSA-N 280.412 2.061 0 1 CEAF Nc1nc(-c2ccco2)c2nnn(Cc3ccccc3)c2n1 40980668 OSSDIBDBSUPBAU-UHFFFAOYSA-N 292.302 2.112 0 1 CEAF CC1=C2[C@H](C[C@@H]3CCC[C@H](C)[C@@]3(C)[C@H]2O)OC1=O 256455425 YDCNBSJHGGIZNP-YPHOVPSYSA-N 250.338 2.435 0 1 CEAF endogenous,in-man CO/C(O)=C1/C(C)=NC(=S)N[C@H]1c1ccccc1 617981667 FBZLDEMEZSRKJR-NIANNCQZSA-N 262.334 2.493 0 1 CEAF CC[C@H](O)c1nc2ccc(Br)c(O)c2[nH]1 586901564 SHJRJUZZGPBZBO-ZETCQYMHSA-N 271.114 2.474 0 1 CEAF Nc1cccc(O)c1-c1nc2cc(F)cc(C(=O)O)c2[nH]1 587250903 VLZWLIKCSNFJBY-UHFFFAOYSA-N 287.250 2.355 0 1 CEAF C[C@@H](O)c1ncc(-c2nc3ccc(O)cc3[nH]2)s1 587021327 HLOMESMLCIBAHW-ZCFIWIBFSA-N 261.306 2.445 0 1 CEAF NC(=O)CCN[C@@]1(c2ccccc2Cl)CCCCC1=O 1857593901 JISVAGFBGYTCKB-OAHLLOKOSA-N 294.782 2.143 0 1 CEAF CN(O)C(=O)C[C@@H](O)c1cccc(Cl)c1Cl 205985764 MRWPQKCIHWNUSH-MRVPVSSYSA-N 264.108 2.265 0 1 CEAF C[C@H](CO)Nc1nccc(Nc2ccc(F)c(F)c2)n1 1772644976 ROIDVZGWZGCHNT-MRVPVSSYSA-N 280.278 2.291 0 1 CEAF CCCc1nc(O)c2nnn(Cc3ccccc3F)c2n1 5643617 MNHFSELSTKATAJ-UHFFFAOYSA-N 287.298 2.067 0 1 CEAF CN1C[C@@H](C2=NCCN2)Oc2c1ccc1ccccc21 13518871 ANGBRAHAKSFWER-AWEZNQCLSA-N 267.332 2.039 0 1 CEAF COc1ccc2ccn(CCNC(=O)C3CC3)c2c1 13763021 MWHBYFNXOBZYIP-UHFFFAOYSA-N 258.321 2.176 0 1 CEAF COCC[C@@H]1CN(c2ccc(Cl)c(Cl)c2)NC1=O 13821653 GJZIWUYKZDKLRF-MRVPVSSYSA-N 289.162 2.497 0 1 CEAF CC(C)(C)N=c1cc(-c2cc[nH]c(=N)n2)[nH]c2cnccc12 1857612259 FFSAICURRWPYFX-UHFFFAOYSA-N 294.362 2.132 0 1 CEAF CC1=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN(C)C)[C@@H]2CC1 253952874 UJNSFDHVIBGEJZ-NBFUAULTSA-N 293.407 2.384 0 1 CEAF CCC(=O)NCCc1ccnc2ccc(OC)cc12 21956 WLHMPDHUDHJZMH-UHFFFAOYSA-N 258.321 2.312 0 1 CEAF COC(=O)c1sc(C(=O)OC)c2c1CSC2 1024073 HDPQZNXRHZRHPB-UHFFFAOYSA-N 258.320 2.068 0 1 CEAF CO[C@@H]1c2cc(O)ccc2N(C)[C@@H]2OC(C)(C)[C@@H](O)C[C@H]12 2356371103 GOTIYWLXYTZWIH-FAAHXZRKSA-N 293.363 2.032 0 1 CEAF COC(=O)[C@H](CN)c1c[nH]c2cccc(Cl)c12 27855635 PTWHFDQVNOCJDD-SSDOTTSWSA-N 252.701 2.037 0 1 CEAF C[C@H]1CC2(C[C@@H](C)N1)C(O)=NC(=O)N2c1ccccc1 28971197 VYDPFZOCOFRCGK-YWXMQNBFSA-N 273.336 2.482 0 1 CEAF CO[C@H]1C(C(C)(C)O)=Cc2c(C)ccc3c2[C@@H]1OC3=O 2356440470 CWEHXEUCFALXIA-KBPBESRZSA-N 274.316 2.389 0 1 CEAF CC(=O)N[C@@H]1c2cc(Cl)ccc2OC(C)(C)[C@H]1O 26640619 GJBWBLPMRQWGSZ-NEPJUHHUSA-N 269.728 2.049 0 1 CEAF CC[C@]1(C)C(=O)Nc2ccc(C3=NNC(=O)C[C@H]3C)cc21 29484708 AUDQLHKFJOVPRG-ABKXIKBNSA-N 285.347 2.167 0 1 CEAF COc1ccc(-n2sc3c(OC)nccc3c2=O)cc1 26828312 RMLKLPHULWJGJV-UHFFFAOYSA-N 288.328 2.464 0 1 CEAF Cn1c2ccccc2c2c(N)c3c(nc21)CCOC3=O 26719636 LJVLYJAXNDZUMV-UHFFFAOYSA-N 267.288 2.022 0 1 CEAF CCCC(=O)NCCCc1cccc2c1OCCO2 38600678 DVPDMESGNBGBDB-UHFFFAOYSA-N 263.337 2.307 0 1 CEAF CO[C@@H]1Cc2nccc3c4ccccc4n(c23)C1=O 210919118 KYKGSYAHKNQQER-CYBMUJFWSA-N 252.273 2.401 0 1 CEAF COc1cc(C(=O)NC(C)C)nn1-c1ccccc1 169344138 HDXHUYTXROFVDV-UHFFFAOYSA-N 259.309 2.019 0 1 CEAF COC(=O)c1ccc2nc(-c3cnc(Cl)nc3)[nH]c2c1 587085841 KKYZTVZJWJBDDS-UHFFFAOYSA-N 288.694 2.460 0 1 CEAF CCCc1c(O)ccc2c1O[C@@H](c1cnnn1C)CC2=O 587482137 ZFGXCYIQOAILLR-CQSZACIVSA-N 287.319 2.180 0 1 CEAF Cc1c(Cl)ccc2nc([C@H]3CSCC(=O)N3)[nH]c12 587044374 UUZAXQUGZNVGPW-SECBINFHSA-N 281.768 2.429 0 1 CEAF O=C(O)COCc1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587563494 RKCHFGZOYJQQBK-UHFFFAOYSA-N 292.188 2.322 0 1 CEAF COCCC[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587441595 LHUOQCQLSJLWSL-NWDGAFQWSA-N 262.305 2.238 0 1 CEAF NC(=O)c1ccc2nc(-c3cc(F)c(N)c(F)c3)[nH]c2c1 587135058 RHLCXXRFWFFIFM-UHFFFAOYSA-N 288.257 2.189 0 1 CEAF O=C(O)CCn1c(=O)oc2cc(OC3CC3)c(Cl)cc21 1772574998 AYXQPTCYJAJHBG-UHFFFAOYSA-N 297.694 2.264 0 1 CEAF CC(=O)Nc1cccc(-n2sc3ncccc3c2=O)c1 13738538 DQEXZNSIDDGEKG-UHFFFAOYSA-N 285.328 2.406 0 1 CEAF Fc1cccc(CN[C@]23O[C@H]4[C@@H]5[C@@H]6[C@H]([C@@H]7C[C@@H]6[C@@H]4[C@@H]72)[C@@H]53)c1 169315799 BKYSPAJPVPEZOE-LOQZPVLUSA-N 283.346 2.398 0 1 CEAF CC(C)CNC(=O)OCc1cn(Cc2ccccc2)nn1 203462174 PZHIBRWYIBJKFW-UHFFFAOYSA-N 288.351 2.209 0 3 CEAF c1cc(-c2nc3cc(-n4cncn4)ccc3[nH]2)ccn1 13651254 WZVPZWFDFNSCAP-UHFFFAOYSA-N 262.276 2.206 0 1 CEAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N(C)C)c(F)c21 477363 UGUCUUZUMPROLH-UHFFFAOYSA-N 296.273 2.064 0 1 CEAF COC[C@@]1(O)[C@@]2(C)C[C@@H]3C=C[C@@H]4CC[C@@H](O)[C@]41[C@H]3C2(C)C 2356357438 RANKACWCUPIJMQ-XPTRLOIZSA-N 292.419 2.373 0 1 CEAF CC1(C)C[C@@H]2C(=O)c3coc(CO)c3[C@@](C)(O)[C@@H]2C1 2356426719 HOJZCRCFJWJCPP-FLBPPNCPSA-N 264.321 2.228 0 1 CEAF CC(C)C(C)(C)c1ccc2oc(N)c(C(N)=O)c(=O)c2c1 103194594 OMJPLEUBERFOAU-UHFFFAOYSA-N 288.347 2.408 0 1 CEAF CNC1=NS(=O)N=C1Nc1cc(Cl)cc(Cl)c1 26287691 KDZIQCFOZRZDES-UHFFFAOYSA-N 291.163 2.014 0 1 CEAF CC(C)(C)CCN1CCC(CN2CCNC2=S)CC1 61924320 NHOXVGLDOYYFFB-UHFFFAOYSA-N 283.485 2.325 0 3 CEAF C[C@@H]1Cc2oc3cccc(O)c3c(=O)c2[C@@H](C)[C@H]1O 2356539766 ZKZJGALMTQUKFG-WGZSSWNPSA-N 260.289 2.155 0 1 CEAF C[C@H](CO)[C@]1(O)CC[C@]2(C)CCC[C@](C)(O)[C@H]2C1 2356862077 UWRJCJGXGBHOLO-QTVXIADOSA-N 256.386 2.087 0 1 CEAF CN1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)NCC1CC1 36384866 PQSGCFSWCAQAFP-FUHWJXTLSA-N 284.403 2.384 0 1 CEAF NCc1cc(NCCCc2cccc(F)c2)ncn1 39371833 UMXSVNRRZICVGZ-UHFFFAOYSA-N 260.316 2.119 0 1 CEAF CC1(C)C=C(c2nc3c(C(N)=O)cccc3[nH]2)C(C)(C)N1 40395175 VWCGEOSDLJAFAX-UHFFFAOYSA-N 284.363 2.206 0 1 CEAF COc1ccc(C(=O)c2ccn(-c3cnn(O)c3)c2)cc1 96282642 WFVQOYQVHDYDDF-UHFFFAOYSA-N 283.287 2.151 0 1 CEAF C[C@@H]1CC2=C(COC2=O)[C@@H](O)[C@@H]2CC(C)(C)C[C@H]12 238754725 KZXDHHBBELMIIO-VUXODMRMSA-N 250.338 2.293 0 1 CEAF CC(C)(C)c1ccccc1OC1CN(C(=O)CC(=O)O)C1 96177563 VZDYQTRPYQHMNA-UHFFFAOYSA-N 291.347 2.048 0 1 CEAF C[C@@H]1C[C@@H]2C[C@@H]3CCCCN3[C@H]3CC[C@@H](O)[C@@H](C1)N23 238758969 YBWOWNOCYVPNPQ-JXEZDRHFSA-N 264.413 2.195 0 1 CEAF Nc1ccnc2nc(C(=O)CCc3ccccc3)[nH]c12 587954407 STUWCJONNRVYSJ-UHFFFAOYSA-N 266.304 2.356 0 1 CEAF O=C1NCCC[C@@H]1c1cc2c3c(cccc3n1)CC2 587212168 PJISQTPXNUCRHU-GFCCVEGCSA-N 252.317 2.327 0 1 CEAF N=c1cc[nH]cc1-c1nc2c(F)cnc(Cl)c2[nH]1 587248691 BDLSVYSBRXIAAA-UHFFFAOYSA-N 263.663 2.225 0 1 CEAF COC(=O)Nc1ccc(-c2nc3cncc(OC)c3[nH]2)cn1 587244299 CLIKZONCDMHDGT-UHFFFAOYSA-N 299.290 2.207 0 1 CEAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CC(N)C2)N1 587747010 OMYBRIZGFQUQMZ-AQUGYRSOSA-N 299.187 2.439 0 1 CEAF CC(C)(C)OC(=O)N[C@H](c1ccc(F)cc1)[C@@H](N)N=O 957653517 FZVJIXRQZYBKEC-MNOVXSKESA-N 283.303 2.443 0 1 CEAF OCc1ccc([C@@H]2NCCc3nc4ccccn4c32)cc1 962982785 KMHCNCSNKGABSV-INIZCTEOSA-N 279.343 2.062 0 1 CEAF CCCc1c[nH]c([C@@H]2Cc3ccccc3N2C(=O)[C@H](C)N)n1 13588001 SUAYUDFEIJWHHX-NHYWBVRUSA-N 298.390 2.340 0 1 CEAF Nc1ccc(-c2cc(O)c3c(=O)c(O)ccc-3o2)cc1 169721859 UHOWFZKOCZAJTA-UHFFFAOYSA-N 269.256 2.405 0 1 CEAF CN1CC(c2cc3c(-c4ccccc4)n[nH]c3cn2)=CC1=O 205262750 HDPKFUPVWSRCRW-UHFFFAOYSA-N 290.326 2.480 0 1 CEAF c1ccc(-c2n[nH]c3cnc(-n4cncn4)cc23)cc1 205250542 KJUZZULNGCESAS-UHFFFAOYSA-N 262.276 2.206 0 1 CEAF COc1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1OC 3583031 ZFHDMXAYBOAAIB-RYUDHWBXSA-N 289.331 2.383 0 1 CEAF CC(=O)NC[C@H]1CC(c2ccc(-c3ccncc3)cc2)=NO1 3828411 HRVZACOQSFRTKH-MRXNPFEDSA-N 295.342 2.378 0 1 CEAF CN(C)Cc1ccccc1-c1nccc(N(C)C)n1 4268470 JLLCLFPJMLIDQM-UHFFFAOYSA-N 256.353 2.271 0 1 CEAF CN1C(=O)[C@H]2C[C@@]1(c1ccccc1)c1ccccc1NC2=O 100858167 HIRPMCAAOWFCHY-SCLBCKFNSA-N 292.338 2.361 0 1 CEAF CCCN(CCc1cccnc1)C[C@H](O)c1cccnc1 29063102 PXFUJFGDMCDIII-KRWDZBQOSA-N 285.391 2.465 0 1 CEAF OC1CCN(c2ccc(-c3ccsc3)nn2)CC1 27206105 AVNYCQKTAXWNOJ-UHFFFAOYSA-N 261.350 2.166 0 1 CEAF CC=C1CN2C(=O)c3cc(OC)c(O)cc3NC[C@]2(C)C1 2356696127 JDQGIZUBHZZTGE-INIZCTEOSA-N 288.347 2.377 0 1 CEAF CCOC(=O)[C@@]1(C)CCCN1C(=O)c1ccc(OC)cc1 61905665 MOZSNBPRVAZNEV-MRXNPFEDSA-N 291.347 2.253 0 3 CEAF CN(C)C(=O)Oc1ccc([C@@H](O)CN2CCCCC2)cc1 1911576844 SIXCOBDDPXRBBL-HNNXBMFYSA-N 292.379 2.266 0 1 CEAF O=C1C(c2ccc(CO)cc2)=[N+]([O-])c2ccccc21 45245165 MYBPORWQRKNLDG-UHFFFAOYSA-N 253.257 2.006 0 1 CEAF O=C1C[C@H]2C[C@@H]1C[C@@H]2n1cnc2c(Cl)ncnc21 49807789 CCKUHABJHYIBSP-PRJMDXOYSA-N 262.700 2.020 0 1 CEAF CCCNc1nc(N2C[C@H](C)O[C@H](C)C2)ncc1C 82202894 KOGDODLTHQPZCQ-TXEJJXNPSA-N 264.373 2.221 0 1 CEAF CC(C)C[C@H]1COc2cccc(F)c2S(=O)(=O)N1C 96020545 HCNMZDBMALBRGY-JTQLQIEISA-N 287.356 2.253 0 3 CEAF C[C@H]1C(=O)Nc2ccccc2N1C(=O)c1cccnc1 377954061 NARXAPXQFBBHFQ-JTQLQIEISA-N 267.288 2.069 0 1 CEAF N=c1cc2[nH]c(-c3ccc(CN=O)cc3)nc2c[nH]1 587189438 AXKMLZSFBLEUFU-UHFFFAOYSA-N 253.265 2.304 0 1 CEAF O=C1OCC[C@@]1(F)c1cc2c3c(cccc3n1)CC2 587210935 ZOWFCRWEJQQEQW-OAHLLOKOSA-N 257.264 2.445 0 1 CEAF N=c1[nH]ccc2nc([C@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c12 586887320 SZSXRJMATNXGBS-UTLUCORTSA-N 268.320 2.009 0 1 CEAF Nc1ccnc2nc(-c3n[nH]c4c(F)cccc34)[nH]c12 587177228 DIGJJPKVHKPYLF-UHFFFAOYSA-N 268.255 2.223 0 1 CEAF CC(C)C[C@H](C[P@@](=O)(O)[C@H](N)CC(C)C)C(=O)O 13521991 GUROYFQDMNQKKP-MNOVXSKESA-N 279.317 2.335 0 1 CEAF Cn1cccc1C(=O)[C@H](c1ccccc1)N1CCOCC1 13645911 GLRWRCKFRUZWGS-INIZCTEOSA-N 284.359 2.281 0 1 CEAF COc1cc(/C=C\C(=O)N2CCCCC2)cc2c1OCO2 14818158 JJAUBODXTTWHQD-WAYWQWQTSA-N 289.331 2.450 0 1 CEAF biogenic,in-vitro O=C(NN1CCCCC1)c1cccc(OCC2CC2)n1 150157756 SMKUAWDANSQUQK-UHFFFAOYSA-N 275.352 2.001 0 1 CEAF C[C@@H]1C[C@@]23CCN(C)[C@@H](Cc4ccc(O)cc42)[C@@H]3O1 169347123 KGDVKGCYEPTIAL-BWAGICSOSA-N 259.349 2.068 0 1 CEAF Cc1ccccc1C(=O)c1cccc(CC(=O)O)c1N 29205909 GNYNRHCEUKEARX-UHFFFAOYSA-N 269.300 2.435 0 1 CEAF Oc1ccc([C@H]2C[C@@H](O)c3c(O)cc(O)cc3O2)cc1 968073 RPKUCYSGAXIESU-CHWSQXEVSA-N 274.272 2.361 0 1 CEAF endogenous,in-man CSc1ccc(-c2nc(=O)c3c[nH]ccn2-3)cc1 104360281 UZDNIYGGLABOLR-UHFFFAOYSA-N 257.318 2.387 0 3 CEAF CCCSc1nsnc1[C@H]1CN2CC[C@@H]1C2 27310062 YTGOXLHANZIGKG-BDAKNGLRSA-N 255.412 2.459 0 1 CEAF O[C@H](CN1CCCCC1)C1=COc2ccccc2O1 28087682 CHICMXIHPHUJHH-GFCCVEGCSA-N 261.321 2.146 0 1 CEAF O=C(O)CCCC[C@H]1C[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2CO1 26389214 OXRGSSRIZBRFRD-CKIKVBCHSA-N 254.326 2.214 0 1 CEAF COc1ccc2c(c1)CC(=O)N(C)N=C2c1ccccc1 28255511 VKRCLGKTKMEITK-UHFFFAOYSA-N 280.327 2.462 0 1 CEAF CC(=O)c1c(O)c(C=O)c2c(c1O)C=CC(C)(C)O2 66078329 UWRJMLUGNUGVRE-UHFFFAOYSA-N 262.261 2.297 0 1 CEAF COc1c(O)cc2c3c1-c1cc(O)ccc1C[C@H]3NC2=O 2356610187 GEVICVSRKGUECY-LLVKDONJSA-N 283.283 2.114 0 1 CEAF Cc1nn(C)c2c1C(c1ccccc1)=NCCN2C 28097384 VWHABQKGJOLOFE-UHFFFAOYSA-N 254.337 2.016 0 1 CEAF O=C(N1CC[C@@H](c2cn[nH]c2)C1)N1CCNc2ccccc21 71318951 MOXFLCBCDLHKPP-GFCCVEGCSA-N 297.362 2.251 0 1 CEAF C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@H]3O[C@@]4(C)CC[C@@H]1[C@@]23O4 40472145 ZQGMLVQZBIKKMP-APMKQSSJSA-N 266.337 2.463 0 1 CEAF CCOC(=O)C1=C(C)NC(=S)N[C@H]1C1CCCCC1 84614976 CUWKBOOLKHPWMT-LBPRGKRZSA-N 282.409 2.250 0 1 CEAF O=C1NCc2cc(-c3ccnc(NC(=O)C4CC4)c3)ccc21 299871146 XXGNHWQJNIVZFK-UHFFFAOYSA-N 293.326 2.341 0 1 CEAF O=C1CSC[C@@H](c2nc3ccc(Cl)cc3[nH]2)N1 587043840 NTHKHJSYPNIJQS-VIFPVBQESA-N 267.741 2.120 0 1 CEAF CCc1cccnc1-c1ccc2c(O)nc(O)nc2n1 587557946 NHMRODPJRQAZDZ-UHFFFAOYSA-N 268.276 2.060 0 1 CEAF O=C(O)Cc1c(-c2ccc[nH]2)[nH]c2c(C(=O)O)cccc12 587639511 YLMANAGKXYNWSE-UHFFFAOYSA-N 284.271 2.488 0 1 CEAF CC1=C[C@]2(c3ccc(N)cc3O1)c1c(cnn1C)CCN2C 963955376 PMOYQOQAZKIGBS-KRWDZBQOSA-N 296.374 2.030 0 1 CEAF NCc1ccc(-c2cnccc2-c2cncnc2)o1 1857538079 UNMBMURORYBKFF-UHFFFAOYSA-N 252.277 2.257 0 1 CEAF CC(C)(C)NC(=O)[C@H]1CC(Cc2ccc(F)cc2)=NO1 11838896 TWFBKMUNRFWAST-CYBMUJFWSA-N 278.327 2.428 0 1 CEAF COC(=O)c1sc(Oc2ccccc2)c(C(N)=O)c1N 13557001 GCMFVCAQGXPYIT-UHFFFAOYSA-N 292.316 2.008 0 1 CEAF COc1ccc(NC(=O)Nc2nnc(S)s2)cc1 13796900 XTEMUHHTESGVEO-UHFFFAOYSA-N 282.350 2.479 0 1 CEAF CC[C@H](C)[C@@H](O)C(=O)NCCc1c[nH]c2ccccc12 14824020 JOTAOFMUQJKRMS-XHDPSFHLSA-N 274.364 2.234 0 1 CEAF N[C@@H](Cc1ccc2ccccc2c1)C(=O)N1CCSC1 14947647 OEFBLVPXRAOIDF-HNNXBMFYSA-N 286.400 2.243 0 1 CEAF CCN(CC)C(=O)[C@@]1(c2ccc(Cl)cc2)C[C@H]1CN 1846952 NBBIANDDBKBHLU-SWLSCSKDSA-N 280.799 2.425 0 1 CEAF CCC[C@H](O)[C@@H](O)C[C@@H]1OCc2cccc(OC)c21 2356335395 YYSIAZPGBWLPDR-OBJOEFQTSA-N 266.337 2.179 0 1 CEAF Cc1nc2ccn(Cc3ccccc3)c(=O)c2cc1C(=O)O 6769839 UYSWNWOFRQBWJJ-UHFFFAOYSA-N 294.310 2.451 0 1 CEAF O=C(Nc1ccccc1)[C@@H]1COc2cc(O)ccc2O1 27303383 IHQMHWHQYNAKAD-AWEZNQCLSA-N 271.272 2.171 0 1 CEAF C[C@H](c1cccc(N)c1)n1cnc2c(N(C)C)ncnc21 29557138 MSQQYGJSHMZNTC-SNVBAGLBSA-N 282.351 2.084 0 1 CEAF CN1CC[C@]23CC(=O)CC[C@]2(Cc2ccc(O)cc23)C1 72170766 WUCQEQZEZVRUJS-DLBZAZTESA-N 271.360 2.261 0 1 CEAF Cc1ccc(C(=O)N[C@H]2C(=O)N[C@H]2c2ccccc2)c(C)c1 45190197 ATDBDSDYFWLBNA-JKSUJKDBSA-N 294.354 2.273 0 1 CEAF O=C(Cc1ccc(F)cc1F)N[C@@H]1COc2ncccc21 146687362 VOJZWJKXAKZEEG-CYBMUJFWSA-N 290.269 2.152 0 1 CEAF COc1ccc(CCc2ccnc(NC(N)=O)c2)cc1 141257203 YCMFXFDLDYBLMO-UHFFFAOYSA-N 271.320 2.366 0 1 CEAF NNc1ncnc2c1[C@@H]1CCCN1C(=O)N2c1ccccc1 96935393 WWTFGQYLOYGHAJ-NSHDSACASA-N 296.334 2.171 0 1 CEAF O=C1Nc2ccccc2CN(CC2CCCC2)[C@@]12CCNC2 299852885 YVQGOSPZEAGXHH-GOSISDBHSA-N 299.418 2.363 0 1 CEAF O=S(=O)(Cc1nc2cccc(O)c2[nH]1)C1CCCC1 586924494 QSWRZLZNGJQWSX-UHFFFAOYSA-N 280.349 2.126 0 1 CEAF Nc1cc(-c2nc3nc(Cl)c[nH]c-3n2)ccc1F 587139752 UMBGKUNEZQAUAU-UHFFFAOYSA-N 263.663 2.346 0 1 CEAF CNC(=O)[C@@H]1C[C@@H]1c1nc2ccc(C(F)(F)F)cc2[nH]1 587234849 JIICYVZIMMRPLB-JGVFFNPUSA-N 283.253 2.431 0 1 CEAF CCOC(=O)N1CC[C@H](c2cccs2)[S@@](=O)CC1 1857591569 CWPPMTLFJRBDPE-ZMZPIMSZSA-N 287.406 2.400 0 1 CEAF CN1C(=O)[C@@H](C(=O)Nc2ccccc2)c2ccccc21 5175855 YSWIKZFIFHWDCV-CQSZACIVSA-N 266.300 2.385 0 1 CEAF O=C(O)C(=O)CC(=O)c1cccc(COc2ccccc2)c1 13531976 RQGPHJUEJRVLGH-UHFFFAOYSA-N 298.294 2.492 0 1 CEAF CN1CCN(c2nc3ccccc3c3c2CCC3)CC1 13644256 CEBVPYLGYUSDAP-UHFFFAOYSA-N 267.376 2.475 0 1 CEAF 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CCC(=O)N1CC[C@@]1(C)C(=O)Nc1ccc(F)cc1 61904499 ALRGTSURXKYZBI-AWEZNQCLSA-N 264.300 2.165 0 3 CEAF CO[C@@H](C(N)=O)[C@@H](Oc1ccccc1)c1ccccc1 2356740665 AMNJSIGMSPZVEH-LSDHHAIUSA-N 271.316 2.307 0 1 CEAF COC(=O)[C@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc(C)cc1)N2 34219365 YUMUSCBAOZYAIX-APIJFGDWSA-N 259.349 2.392 0 1 CEAF Nc1cc(C(=O)O)cc(-c2nc3ccc(CCO)cc3[nH]2)c1 587250025 WRSIFSFWKMXICZ-UHFFFAOYSA-N 297.314 2.045 0 1 CEAF Nc1ncccc1Cc1nc2cncc(Cl)c2[nH]1 587253483 JLTANTWKLLNMDV-UHFFFAOYSA-N 259.700 2.179 0 1 CEAF FC(F)(F)c1cc2nc([C@@H]3CCOC3)[nH]c2cn1 586910765 AVOFEZGHJKXZGY-ZCFIWIBFSA-N 257.215 2.481 0 1 CEAF CCOC(=O)Cc1nc2ccc3ncccc3c2[nH]1 587777802 YMTUNKKNPIXWJT-UHFFFAOYSA-N 255.277 2.217 0 1 CEAF Nc1ncnc2[nH]c(-c3ncccc3C(F)(F)F)nc12 587108048 GMWMDAMVYGWFAX-UHFFFAOYSA-N 280.213 2.016 0 1 CEAF CC[C@H]1OCCC[C@H]1c1nc2cc(N)c(N)cc2[nH]1 586914015 SYWDRHRDSHQZMS-AMIZOPFISA-N 260.341 2.400 0 1 CEAF COCC(=O)Cc1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587563664 WGLKZERBLIBYDN-UHFFFAOYSA-N 290.216 2.479 0 1 CEAF 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40953890 JNMNDDHCIMBZKD-UHFFFAOYSA-N 294.351 2.439 0 1 CEAF COC(=O)c1cc(=O)oc2cc3c(cc12)CCCC3 45289892 MQNUUTSWBZFJAY-UHFFFAOYSA-N 258.273 2.458 0 1 CEAF CS(=O)(=O)Nc1ccncc1Nc1ccccc1 49031263 QOJPQADRTOBBQV-UHFFFAOYSA-N 263.322 2.197 0 1 CEAF in-vivo Cc1oc(C(=O)O)cc1CSC[C@H](C)C(=O)O 40828795 ZKIDELUROHTLAV-LURJTMIESA-N 258.295 2.240 0 1 CEAF CCOc1ccc(C2=C(O)COC2=O)cc1OCC 473095870 XUQUCPMUBIRXIP-UHFFFAOYSA-N 264.277 2.310 0 1 CEAF O[C@H](Cc1c[nH]nn1)c1ccc(Cl)cc1Cl 299832941 MJNYBCMECAHJQH-SNVBAGLBSA-N 258.108 2.388 0 1 CEAF NS(=O)(=O)Oc1ccc(Sc2ccc(O)cc2)cc1 473136411 RATBHNWZWUAKKY-UHFFFAOYSA-N 297.357 2.126 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCN3CC[C@H]1C3)O2 587396296 YLHMJKDHNQBKEC-ZBEGNZNMSA-N 272.348 2.007 0 1 CEAF COC[C@]1(c2ccccn2)CC(=O)c2cc(C)cc(N)c2O1 587394079 QHCNJGHQMVWTSF-KRWDZBQOSA-N 298.342 2.479 0 1 CEAF CS(=O)(=O)/C=C\c1nc2cc(Cl)cc(F)c2[nH]1 586925939 LBBWBISGNGOHGO-IHWYPQMZSA-N 274.704 2.371 0 1 CEAF CSc1ccc2nc(C3(O)CCOCC3)[nH]c2c1 586914240 XXGAJSIOWJQYRX-UHFFFAOYSA-N 264.350 2.283 0 1 CEAF Cc1nc(N(C)C)ncc1-c1nc2ccc(Cl)nc2[nH]1 587195252 SJFZWLPGXLIMMP-UHFFFAOYSA-N 288.742 2.443 0 1 CEAF Cc1ccc(-c2nc3nc(O)nc(O)c3cc2C)o1 587561628 UGYPVIJPSFCNGB-UHFFFAOYSA-N 257.249 2.313 0 1 CEAF CC(C)(C)[C@H]1N=C(N)N=C(N)N1c1ccc(Cl)cc1 13809216 PJAVPNAGSFRRMC-JTQLQIEISA-N 279.775 2.162 0 1 CEAF c1ccc(CN[C@]23O[C@H]4[C@@H]5[C@@H]6[C@H]([C@@H]7C[C@@H]6[C@@H]4[C@@H]72)[C@@H]53)cc1 169362720 AVESFRBKERIICX-LOQZPVLUSA-N 265.356 2.259 0 1 CEAF C=C/C(C)=C/[C@@]1(C)SC(=O)[C@@H](C(=O)C(F)(F)F)C1=O 169693626 LBTAGUWZIVHPJR-OLQUZMIXSA-N 292.278 2.468 0 1 CEAF Cc1ccccc1C[C@@](C)(O)c1ccnc(NC(N)=O)c1 169702065 KZMJTRHBGYEJTN-MRXNPFEDSA-N 285.347 2.331 0 1 CEAF COc1cc(O)c2c(c1)[C@H]1OC(C)(C)OC[C@@H]1CC2=O 2356334587 JWWOQLHYFRLQJM-RTHLEPHNSA-N 278.304 2.427 0 1 CEAF Cc1ccc([C@H]2C[C@H]3C[C@@H]4OC(=O)[C@H]2[C@H]4N3C)cc1 100861823 MSYSJNYWJVZRGL-ZQNQSHIBSA-N 257.333 2.097 0 1 CEAF CC[C@@]1(C)C(=O)Nc2ccc(C3=NNC(=O)C[C@@H]3C)cc21 29484699 AUDQLHKFJOVPRG-XXFAHNHDSA-N 285.347 2.167 0 1 CEAF CC1=NC[C@H](C)Nc2c1c(=O)n(C)c1ccccc21 3846449 UFCMYAXDMOVKDP-VIFPVBQESA-N 255.321 2.162 0 1 CEAF biogenic COc1ccc([C@@H]2OC(c3ccncc3)=NN2C(C)=O)cc1 72177464 IUWNWWSSSXROMO-INIZCTEOSA-N 297.314 2.329 0 1 CEAF COc1c(OCC(C)=O)ccc2c3c(c(=O)oc12)CCC3 45496407 BVBFNZXOBVOQMT-UHFFFAOYSA-N 288.299 2.258 0 1 CEAF FCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1 95564666 XJDTUPZAYLTURR-JKOKRWQUSA-N 250.317 2.285 0 1 CEAF C[C@H](Oc1ccc(-n2nc3ccccc3n2)cc1)C(=O)O 653758773 ZCIIQNQXIGNPKO-JTQLQIEISA-N 283.287 2.272 0 1 CEAF N[C@@]1(c2nc3cccc(OC(F)(F)F)c3[nH]2)CCOC1 587248740 VJKDPZVVBZPMDO-NSHDSACASA-N 287.241 2.036 0 1 CEAF CC[C@]1(c2ccn(C)n2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587431240 JDEXIRBCAUHDGN-PXAZEXFGSA-N 298.342 2.482 0 1 CEAF CC1(C)O[C@@H](CC/C=C/CO)[C@H](CC/C=C/CO)O1 5742066 CEKVLJSMOOEKNE-UPFFOMSQSA-N 270.369 2.164 0 1 CEAF NC(=O)c1nn(-c2ccc(F)cc2)c2c1ccc1[nH]ncc12 14945799 DIKZCYKVEDCJAC-UHFFFAOYSA-N 295.277 2.140 0 1 CEAF O[C@]12C[C@@H]3[C@H]4[C@@H]5C[C@H]6[C@@H]([C@H](NCc7ccccc7)[C@H]1[C@H]3[C@@H]46)[C@H]52 169362909 AHNAXRVAXYZGBG-UXYQPVDKSA-N 293.410 2.284 0 1 CEAF CC(=O)OC[C@]12C[C@@H](C[C@@H]1OC(C)=O)c1ccccc12 102967515 YSYHZIMNUXYFSP-KCXAZCMYSA-N 274.316 2.310 0 1 CEAF CC[C@H](C)NC(=O)Cn1ccc2sc(C)cc2c1=O 33172853 AAUGZSNCSBNRED-VIFPVBQESA-N 278.377 2.286 0 1 CEAF Oc1cc2c(I)cccc2[nH]1 199679650 GGNRGJWBHDQNBT-UHFFFAOYSA-N 259.046 2.478 0 1 CEAF Cn1nccc1CC(=O)NCc1ccc(F)c(F)c1Cl 95565463 AGXFFXYJTVDCLE-UHFFFAOYSA-N 299.708 2.211 0 1 CEAF COc1cccc(-c2nc3cncc(OC)c3[nH]2)c1O 587786751 MGHZVVBKCWZLMQ-UHFFFAOYSA-N 271.276 2.348 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCN(C)[C@@H](C)C1)O2 587395200 LRRPDIDDRBIYFK-MEDUHNTESA-N 274.364 2.395 0 1 CEAF CC(C)[C@H](N)c1nc2ccc(OCCN(C)C)cc2[nH]1 587258435 CBZHLLICTRQTOX-AWEZNQCLSA-N 276.384 2.159 0 1 CEAF CC(=O)c1ccc2nc([C@@H](O)C3CCOCC3)[nH]c2c1 586913180 JEDJTEXXARYLSI-AWEZNQCLSA-N 274.320 2.226 0 1 CEAF O=[S@@](Cc1nc2ccc(F)c(F)c2[nH]1)CC1CC1 586961013 ZNNKTWUPEFKKTJ-GOSISDBHSA-N 270.304 2.500 0 1 CEAF CCN(CC)CCCOc1ccc2c(c1)C(=O)N(C)CC2 1857558505 LUBKEROYESUCRW-UHFFFAOYSA-N 290.407 2.425 0 1 CEAF CCCN(C)C(=O)c1c(O)nc2ccccc2c1O 5130899 RHVFUMHEGSQCHI-UHFFFAOYSA-N 260.293 2.128 0 1 CEAF CCC[C@]1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 13559299 BNHYAXPSLKKWBD-CYBMUJFWSA-N 279.775 2.306 0 1 CEAF CCCCCN1C(=O)C2CC(c3ccc(N)cc3)(C2)C1=O 13821338 MWUFKSYPXUMCMD-UHFFFAOYSA-N 286.375 2.476 0 1 CEAF Cc1cccc(CN2[C@H]3[C@@H]4[C@H]5[C@@H]6C[C@@H]7[C@H]5[C@@H]4[C@@]2(O)[C@H]7[C@@H]63)c1 169295648 WNZTZQOHCVVVDM-UGVLIFLFSA-N 279.383 2.256 0 1 CEAF COC(=O)c1cc2c([nH]c3ccccc32)c(C(=O)O)n1 167620611 DGSPLQMCXFIMIH-UHFFFAOYSA-N 270.244 2.201 0 1 CEAF CCC[C@@H]1CC(=O)C[C@@]2(O1)C(=O)Nc1ccccc12 207559564 SHSPMRPUXRVEHF-ABAIWWIYSA-N 259.305 2.382 0 1 CEAF COc1c(Br)c(O)cc2c1C(=O)O[C@@H](C)C2 2356324552 RHBTWFSXOYIWCJ-YFKPBYRVSA-N 287.109 2.265 0 1 CEAF CC(C)[C@@H]1C=C[C@](C)(O)CCC=C(CO)C[C@@H]1O 2356383373 KNKUQTYESRPETI-SOUVJXGZSA-N 254.370 2.029 0 1 CEAF CC(=O)N(C)c1ccc2c(c1)-c1ccccc1S2(=O)=O 26186754 ODINQLHKEQEUBV-UHFFFAOYSA-N 287.340 2.483 0 1 CEAF C[C@@H]1SC(=O)[C@@H]2N(C1=O)C(C)(C)SC2(C)C 27880121 CEZPOFIGLMNQMP-BQBZGAKWSA-N 259.396 2.107 0 1 CEAF COC(=O)[C@H]1C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1 39274831 OSKZYLPFYNARRX-WHOFXGATSA-N 284.359 2.301 0 1 CEAF COc1ncccc1-c1ccc(COC2CN(C#N)C2)cc1 1911574813 SPXOXHNZZYXODQ-UHFFFAOYSA-N 295.342 2.439 0 1 CEAF O=C(NCCc1ccccc1F)c1cc2ccccn2n1 40785833 QLRLWHQLBQOXOE-UHFFFAOYSA-N 283.306 2.446 0 3 CEAF CCc1cnc2nc(N3CCN4CCC3CC4)oc2c1 45365545 PSCRTYZAAGWMLR-UHFFFAOYSA-N 272.352 2.070 0 1 CEAF CC(=O)[C@H]1[C@@H](O)C[C@@H]2[C@H]1[C@H](C(C)C)CC[C@@]2(C)O 238763297 SCPKNPXTPRNPOH-PMKSJIGOSA-N 254.370 2.006 0 1 CEAF CNc1nc2c(N(C)C)ncnc2n1Cc1cccc(C)c1 98084054 ZMTOHUKSMASXGF-UHFFFAOYSA-N 296.378 2.291 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(Cc1cnn(C)c1)O2 587392900 XCFRKBSQEANBRK-MRXNPFEDSA-N 285.347 2.277 0 1 CEAF Nc1cc2nc([C@H](O)c3ccccc3Cl)[nH]c2cc1N 587060048 ZMQZIFXZQQYCJJ-CYBMUJFWSA-N 288.738 2.462 0 1 CEAF N=c1cc2nc(/C=C/C(=O)Nc3ccccc3)[nH]c2c[nH]1 587244554 PESNFJDROJUZKA-VOTSOKGWSA-N 279.303 2.022 0 1 CEAF CC(=O)CC/C=C\CCc1ccc2c(O)nc(O)nc2n1 587560747 FONDKBQCKJVWQQ-IHWYPQMZSA-N 287.319 2.294 0 1 CEAF O=C(Nc1ccccc1Cl)c1nc2ncncc2[nH]1 587060704 RWHRVUAINDHDHD-UHFFFAOYSA-N 273.683 2.259 0 1 CEAF O=C(O)c1cc2n(n1)C(C(F)F)=CC(=C1CC1)N2 957629366 JYZJNUZZHADADJ-UHFFFAOYSA-N 253.208 2.161 0 1 CEAF O=C(O)Cc1c(O)[nH]c2ccc(Br)cc12 957575434 KLTZDMWYTMHZHK-UHFFFAOYSA-N 270.082 2.263 0 1 CEAF O=c1[nH]c2ncc(Br)nc2n1C1CCCCC1 114956087 ZTHFIYXLZKQTIZ-UHFFFAOYSA-N 297.156 2.387 0 1 CEAF O=C(COC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2)Nc1ccccc1 5415977 ZDWSJSVIFIVXPS-MBNYWOFBSA-N 271.316 2.381 0 1 CEAF CCCN1CCC(=O)N(CCOc2ccccc2)CC1 12474464 SABIZUYMPAFEEX-UHFFFAOYSA-N 276.380 2.010 0 3 CEAF O=c1[nH]c2ccc(Cl)cc2n2nc(-c3ccco3)nc12 13677387 RBJMHOHGXKHALS-UHFFFAOYSA-N 286.678 2.484 0 1 CEAF NC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)oc1N 13686754 DPUNFIBGNOBPIM-UHFFFAOYSA-N 271.198 2.042 0 1 CEAF Nc1nc2c(Cc3cccc(Cl)c3)c[nH]c2c(=O)[nH]1 13798439 CULKYGOMWFATON-UHFFFAOYSA-N 274.711 2.078 0 1 CEAF COc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)c(OC)c1 382381 RWGLERBRMZUPGD-FHYCKABGSA-N 299.326 2.015 0 1 CEAF CC(=O)O[C@H]1C[C@@H]2[C@H](OC(C)=O)C[C@]1(C)C2(C)C 102970708 NVCJQWDGDMQBEX-NMKXLXIOSA-N 254.326 2.306 0 1 CEAF CC[C@@H]1CN(C(=O)c2cccnc2)CC[C@H]1CC(=O)OC 2356307943 FVPIZOITUADTKF-OLZOCXBDSA-N 290.363 2.133 0 1 CEAF Fc1ccc([C@@]2(CNCC(F)F)CCOC2)cc1 23505027 UAAQEVHNWHVYBZ-CYBMUJFWSA-N 259.271 2.339 0 1 CEAF O=C1NC(=O)[C@@H](c2c(F)cccc2C(F)(F)F)O1 27875732 CKCFHSGVIDBPMW-SSDOTTSWSA-N 263.146 2.152 0 1 CEAF O=C(O)COc1c(O)cc(-c2ccccc2)cc1O 28825955 NAQODGNUDHWJHJ-UHFFFAOYSA-N 260.245 2.228 0 1 CEAF COC(=O)[C@H](O)[C@H](Oc1ccccc1)c1ccccc1 2356628017 FAZZQEIHRUNSEE-HUUCEWRRSA-N 272.300 2.341 0 1 CEAF COc1cc(OC)c2c(n1)C(=O)c1nccc3ccnc-2c13 27103323 LPXZPIDBMLWYEL-UHFFFAOYSA-N 293.282 2.253 0 1 CEAF Cc1[nH]cc[n+]1C[C@@H]1CC[C@H]2[C@@H](C1=O)c1ccccc1N2C 72187792 JIMWRSFMRULTNX-JQFCIGGWSA-O 296.394 2.192 0 3 CEAF in-vitro NC(=O)c1c[nH]c2ccc(Cc3ccccc3)cc2c1=O 43119305 RJWSXGGITLJOLZ-UHFFFAOYSA-N 278.311 2.218 0 1 CEAF Cc1csc2c1ncn1c(-c3cnccn3)nnc21 82060520 SCQWRJKAVHDPKO-UHFFFAOYSA-N 268.305 2.104 0 1 CEAF C[C@@H]1CO[C@@]2(O)CCC3=C[C@H](O)C[C@H](C)[C@@]3(C)[C@@H]12 198655783 LNJWXCXGWBGZKN-GHUJQMIUSA-N 252.354 2.085 0 1 CEAF N=c1[nH]cc2nc(COC34CC5CC(CC(C5)C3)C4)nc-2[nH]1 587950405 LLARSARBUVSGKR-UHFFFAOYSA-N 299.378 2.202 0 1 CEAF CCNC(=O)CCc1nc2cc(Cl)c(F)cc2[nH]1 587230434 JFNSDRICAVHFNS-UHFFFAOYSA-N 269.707 2.424 0 1 CEAF CC(C)Cc1ccc([C@H](C)C2(O)CS(=O)C2)cc1 1857763618 GQFXWMURNPGXCT-RTYYOJRZSA-N 266.406 2.482 0 1 CEAF CNc1nc(C)nc2c1ncn2Cc1ccccc1OC 13554653 KMYYNLWZXAXCII-UHFFFAOYSA-N 283.335 2.233 0 1 CEAF Cc1c(C(=O)N[C@@H]2CN3CCC2CC3)c2ccccc2n1C 13832746 IYORQGGVUKCMLZ-OAHLLOKOSA-N 297.402 2.311 0 1 CEAF CC(=O)N[C@H](Cc1ccc(OCC=C(C)C)cc1)C(=O)O 14825006 YHKFAYFIUKFOFG-OAHLLOKOSA-N 291.347 2.163 0 1 CEAF COC(=O)c1c(-c2ccc[nH]2)[nH]c2ccccc2c1=O 169398853 JLCJALWTWUFLMZ-UHFFFAOYSA-N 268.272 2.310 0 1 CEAF CC(C)(O)C[C@H]1CC[C@@]2(C)[C@H](O)CC[C@@](C)(O)[C@H]12 205951688 JQHTXZNYHSCIFE-MYYUVRNCSA-N 256.386 2.086 0 1 CEAF CC=C(C)C(=O)O[C@@H]1Oc2cc(C)ccc2[C@@]1(C)O 2356406212 QBRJXXZJFOHOGJ-LSDHHAIUSA-N 262.305 2.430 0 1 CEAF CC(C)[C@@](O)(Cn1cncn1)C(=O)c1ccc(Cl)cc1 26013146 LXVJUXZVUZFAFR-AWEZNQCLSA-N 293.754 2.202 0 1 CEAF C[C@]12CCC[C@]3(C)[C@@H]4CC(=O)OCC4=C[C@H](OC1=O)[C@@H]23 2356639983 KOIAEXUZBOCWNM-VUBORPHZSA-N 276.332 2.228 0 1 CEAF CCOC(=O)[C@@]1(C)CCCCN1C(=O)c1ccoc1 61895447 BRNWPZWFJIXUBC-CQSZACIVSA-N 265.309 2.228 0 3 CEAF CCNCc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1 167833952 RPXHDGFODFKWIC-UHFFFAOYSA-N 297.402 2.349 0 1 CEAF CON1c2ccccc2[C@@]2(CN=C(SC)S2)[C@@H]1O 34125583 YMIMEAOCSJOCSI-JQWIXIFHSA-N 282.390 2.048 0 1 CEAF endogenous,in-man C[C@@H]1C(=O)O[C@H]2CCC3=C[C@@H](O)C[C@H](C)[C@@]3(C)[C@H]21 136660701 MDIDXXJDMAGSFD-MDVZLXBQSA-N 250.338 2.291 0 1 CEAF CC1=C2C[C@@H]3[C@H](C)C(=O)O[C@@H]3C[C@@]2(C)CC[C@H]1O 238771041 TXCVKXVNQXPDDO-SCFTVSGOSA-N 250.338 2.435 0 1 CEAF O=C(O)c1ccnc(-c2cn(CCc3ccccc3)nn2)c1 473124152 WJDRQPCTXDWIML-UHFFFAOYSA-N 294.314 2.281 0 1 CEAF COc1cc2nc(C[C@H]3COCCO3)[nH]c2cc1Cl 586909957 KNCGGOQGBNFDCF-QMMMGPOBSA-N 282.727 2.183 0 1 CEAF O=C(c1nccs1)n1ncc2ccc(Cl)cc2c1=O 587654769 ZMRWEDAWOJDSAQ-UHFFFAOYSA-N 291.719 2.195 0 1 CEAF CCC[C@]1(C(=O)O)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587446764 FOYMHJACVOXFLE-BMIGLBTASA-N 276.288 2.066 0 1 CEAF N[C@@H](Cc1nc2cncnc2[nH]1)c1ccccc1Cl 587059277 NKFXIRDOCWUVDR-JTQLQIEISA-N 273.727 2.249 0 1 CEAF N[C@H](N=O)c1ccc2nc(-c3cccc(CO)c3)[nH]c2c1 586895169 RZBPDWJRPYUNNR-CQSZACIVSA-N 282.303 2.446 0 1 CEAF CCOc1ccccc1OCc1nc2cc[nH]c(=N)c2[nH]1 587781135 QFOFNAWCGSZTNX-UHFFFAOYSA-N 284.319 2.348 0 1 CEAF C[C@@H](Cc1nc2cc(-n3cccn3)c(F)cc2[nH]1)N(C)C 587191413 LSUMTLZRAAJKEH-JTQLQIEISA-N 287.342 2.380 0 1 CEAF Cc1cc(O)c2c(O)c3c(cc2c1)C[C@@H](O)CC3=O 15256018 JNQGXIWEBUFDSA-SNVBAGLBSA-N 258.273 2.049 0 1 CEAF COc1ccc(-c2cc(N3CCCC3)n3ncnc3n2)cc1 1351156 LXNXAIKGJOJVEH-UHFFFAOYSA-N 295.346 2.400 0 3 CEAF COc1ccc2sc3c(c2c1)NC[C@@H](C)NC3=O 3647053 QAQKNZRNOQBKRE-SSDOTTSWSA-N 262.334 2.454 0 1 CEAF CCO/C(O)=C1/C(C)=Nc2ncnn2[C@H]1c1ccccn1 103933065 YSXJHYGLBUALGO-KLDSGFLGSA-N 285.307 2.175 0 1 CEAF O=C(NO)N[C@@H](C(=O)Nc1ccccc1)c1ccccc1 28115483 PLMQMOLPOMKFEU-CYBMUJFWSA-N 285.303 2.055 0 1 CEAF CCOC(=O)C[C@@H](CNC(C)=O)c1c[nH]c2ccccc12 27847296 KDOIPOSQLFYLBF-LBPRGKRZSA-N 288.347 2.341 0 1 CEAF COc1cc(C=CC(=O)OC(C)C)cc(OC)c1O 2356497003 VWPAUIHDJJSZAQ-UHFFFAOYSA-N 266.293 2.374 0 1 CEAF C[C@@H]1C(=O)O[C@H]2[C@@H]1CC[C@@H](C)C1=CC[C@@H](O)[C@@]12C 2356530992 NSXOJVHAIMBONL-AAUNJFPOSA-N 250.338 2.291 0 1 CEAF CC(C=CC1CC1)=C[C@@H]1[C@H](O)[C@](C)(O)[C@H]2C(O)=CC=CN12 2356856110 RXDFLXTXPIDPTH-MXASKKJJSA-N 289.375 2.033 0 1 CEAF CC1(C)[C@H]2CC=C3CO[C@H]4OC[C@]2(CC[C@H]1O)[C@H]34 86028109 DJJQAEJJUDCQHY-NTASLKFISA-N 250.338 2.103 0 1 CEAF endogenous,in-man COc1ccc([C@H](O)[C@@H](C)c2nc3cncnc3[nH]2)cc1 587935686 IKABIRYLWOLZPL-NOZJJQNGSA-N 284.319 2.199 0 1 CEAF O=[S@@](Cc1nc2ccc(Cl)nc2[nH]1)CC1CC1 586960611 WOZJNQDIORSJFW-QGZVFWFLSA-N 269.757 2.270 0 1 CEAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@H]2c1cnccn1 963614890 ZPBLAUOYCJLFIP-QLJPJBMISA-N 285.347 2.117 0 1 CEAF Nc1ncc(Cl)cc1[C@H]1NCCc2ccc(O)cc21 963344145 ZFOVOECJAPAONO-ZDUSSCGKSA-N 275.739 2.258 0 1 CEAF CCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCO[C@@H]1N2C 13609126 DSQSAHYPEXEBHJ-ZFWWWQNUSA-N 276.336 2.249 0 1 CEAF Oc1ccc2c(c1)O[C@H](CNCc1ccncc1)CC2 3828399 CMPVSRKCPJUIRW-HNNXBMFYSA-N 270.332 2.271 0 1 CEAF CCCCOc1cccc(Cc2cnc(N)nc2N)c1 13726735 WHVMKGLHPRGZHK-UHFFFAOYSA-N 272.352 2.411 0 1 CEAF CC[C@H](C)Oc1ccccc1-c1ncc(C(=O)O)c(=O)[nH]1 39243776 NQVBXZFIKXHLLS-VIFPVBQESA-N 288.303 2.312 0 1 CEAF Cc1cc(C)nc(N(C)C(=N)NCCc2ccccc2)n1 28390747 QPTROATVDXIZAC-UHFFFAOYSA-N 283.379 2.297 0 1 CEAF Fc1cccc(F)c1O[C@@H](c1ncco1)[C@@H]1CNCCO1 40950475 RJOGBLCDKSENEL-WCQYABFASA-N 296.273 2.061 0 1 CEAF O=C1NC[C@@H](CCF)c2[nH]c(-c3ccncc3)cc21 40379190 YWWLCXXTNFGQBR-SNVBAGLBSA-N 259.284 2.263 0 1 CEAF COC(=O)[C@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1nccs1 253641805 UBKBUNHUOYOTFP-DGIFVXBASA-N 290.388 2.182 0 1 CEAF Nc1ncc(Cl)nc1CN=c1ccc2ccccc2[nH]1 473160645 YZECXFBSLVSDIM-UHFFFAOYSA-N 285.738 2.294 0 1 CEAF COC(=O)CC1=CC[C@H]2[C@H](C[C@@H]1C)OC(=O)[C@H]2C 473087407 FIJYMUJSBPMMPJ-XPXLGCRWSA-N 252.310 2.084 0 1 CEAF CCCc1c(O)ccc2c1O[C@](C)(C(=O)O)CC2=O 587488933 LDYHPXDWGGOUCP-AWEZNQCLSA-N 264.277 2.153 0 1 CEAF N=c1[nH]cc2nc([C@@H]3Cc4cc(Cl)ccc4O3)nc-2[nH]1 587081439 WJZSWOVADUZLHU-JTQLQIEISA-N 287.710 2.047 0 1 CEAF OC1(c2nc3ccc4ncccc4c3[nH]2)CCOCC1 586912682 FZVKXXPYWLYBLS-UHFFFAOYSA-N 269.304 2.109 0 1 CEAF CC1(C)OC(=O)C[C@@H]1c1nc2ccc(Cl)nc2[nH]1 586906811 RJOLDCQRIIMVAQ-ZCFIWIBFSA-N 265.700 2.420 0 1 CEAF NC(=O)c1ccc2nc([C@@H]3C[C@@H](O)c4ccccc43)[nH]c2c1 586904238 SBMPPQCDEZSMRB-IUODEOHRSA-N 293.326 2.231 0 1 CEAF COc1ccc2c(c1)C[C@H](c1nc3c(O)ncnc3[nH]1)CC2 587944945 BJGBVQVCQHQYLJ-SNVBAGLBSA-N 296.330 2.340 0 1 CEAF Cc1cccc2c1C(=O)C[C@H](CCCNCCCO)O2 1857588005 RXFIBMYFRQOFLM-ZDUSSCGKSA-N 277.364 2.081 0 1 CEAF COc1cccc(/C=C/C(=O)N2CCC=CC2=O)c1 1772587603 KBCJKNNKDPEEEA-CMDGGOBGSA-N 257.289 2.024 0 1 CEAF CCN1c2cc(C)c(C)nc2N(C)C(=O)c2cc(N)cnc21 5842471 VWHLPLLRIGGLRG-UHFFFAOYSA-N 297.362 2.424 0 1 CEAF COc1cccc2c1O[C@H]1C(=O)CC[C@H]3CN(C)CC[C@]231 13831378 KMAIPMLMWLIYEX-MZPVMMEZSA-N 287.359 2.009 0 3 CEAF COc1ccc2c(c1)[C@]13C[C@@H](OC)C=CC1=CC(=O)N3CC2 15203613 KVQRHUYOAYOFQD-YJBOKZPZSA-N 297.354 2.190 0 1 CEAF COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@@H]1N2C 169331833 HEYOUZKOHYRGEV-JSGCOSHPSA-N 257.333 2.480 0 1 CEAF CC1CCN(c2c3c(nc4ncnn24)CCCC3)CC1 201445993 ZFOJNAONOJFENR-UHFFFAOYSA-N 271.368 2.239 0 3 CEAF O=Cc1ccc2c(n1)N(C(=O)Nc1ccccn1)CCC2 584616069 ZAMFIOPKMOIINX-UHFFFAOYSA-N 282.303 2.274 0 1 CEAF O=c1c2cccc3c2c(cn1[C@@H]1CN2CCC1CC2)CC3 3795799 DZBNELWOXXWOPJ-MRXNPFEDSA-N 280.371 2.367 0 1 CEAF CCOC(=O)N1[C@H]2CCC[C@H]2C(=O)[C@H]2CCC[C@H]21 6002204 ZCVIPGRYPWCRPU-IWDIQUIJSA-N 251.326 2.365 0 1 CEAF CC(C)C[C@@H]1CNCCN1c1ccc2[nH]ncc2c1 53243111 CJIGYBHHAXYYSY-CQSZACIVSA-N 258.369 2.387 0 1 CEAF COc1ccc2nc(-n3c(=O)[nH]c4ccccc43)oc2c1 26655994 ODWCGGCCGLKRAK-UHFFFAOYSA-N 281.271 2.469 0 1 CEAF CCc1c(C)nc2nnc(-c3ccccc3OC)n2c1O 103530354 WONQRMXKUZBEOA-UHFFFAOYSA-N 284.319 2.376 0 1 CEAF CCOC(=O)C1=C(O)C(=O)N(Cc2ccccc2Cl)C1 25970620 YMVNEILYTLOGPY-UHFFFAOYSA-N 295.722 2.057 0 1 CEAF CC(=O)N[C@@H](C)c1c(-c2ccc(F)cc2)noc1C(=O)O 2356302559 ZAXRPHZZGBFPCV-ZETCQYMHSA-N 292.266 2.376 0 1 CEAF C[C@H]1C[C@]2(C)O[C@](C)(C1)[C@@H]1O[C@]2(C)OC(=O)[C@@H]1C 2356674820 VKWTYPKGZHWHNM-ZLGYVGEDSA-N 254.326 2.258 0 1 CEAF CC(=O)CC[C@@H]1[C@H]([C@@]2(CO)CCC(=O)O2)CC1(C)C 2356801807 QVJHPTTVYPQBKO-JMSVASOKSA-N 268.353 2.086 0 1 CEAF O=C(O)[C@H]1CCCN(C(=O)/C=C/c2ccccc2)CC1 61908166 HXGKEKXIWLMJME-VFNNOXKTSA-N 273.332 2.413 0 3 CEAF CCCCCCS(=O)(=O)Nc1ccc2[nH]c(N)nc2c1 45335567 SPQXLKPENXCRFL-UHFFFAOYSA-N 296.396 2.467 0 1 CEAF Nc1ccccc1Oc1nc2ccsc2c2nnnn12 84687349 ICQWXDNBPOGHBL-UHFFFAOYSA-N 284.304 2.109 0 1 CEAF Oc1cccc(-c2n[nH]c3ccc(-c4nnn[nH]4)cc23)c1 95144767 QHNFEBPMGHMQAV-UHFFFAOYSA-N 278.275 2.116 0 1 CEAF COC(=O)c1ccc2nc(C[C@H](C)CCC(=O)O)[nH]c2c1 587962263 CDCYGCHOBDTWMB-SECBINFHSA-N 290.319 2.393 0 1 CEAF N=c1[nH]cc2nc([C@H]3SCCc4sccc43)nc-2[nH]1 587036549 FZSAZRCZSMWXBA-VIFPVBQESA-N 289.389 2.157 0 1 CEAF C/C(=C\N(C)C)[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587386482 JNJRUMDFPAYQGB-QSYFUGGGSA-N 260.337 2.376 0 1 CEAF Cn1nc(-c2nc3cc(F)c(F)c(F)c3[nH]2)c(F)c1O 587155007 IFWIISXFAARYAU-UHFFFAOYSA-N 286.188 2.225 0 1 CEAF OCc1ccc(F)c(-c2nc3cc(F)cnc3[nH]2)c1 587140525 MEXOWDCJMVCWTJ-UHFFFAOYSA-N 261.231 2.395 0 1 CEAF CCOC(=O)[C@]1(CC(C)=O)NCCc2cc(C)c(F)cc21 962381619 YVHBHWQVDKKKIR-MRXNPFEDSA-N 293.338 2.017 0 1 CEAF COc1ncnc2ncn(Cc3ccc(F)cc3)c12 13608611 SQDZUTFNGVKMTJ-UHFFFAOYSA-N 258.256 2.022 0 1 CEAF Cc1cccc(O)c1C(=O)C[C@H]1CCCN1CCCO 1857587300 LGOWQPSLSYUFEO-CYBMUJFWSA-N 277.364 2.120 0 1 CEAF CC(=O)NCCNc1cc(-c2ccccc2C)ncn1 4239242 XXEYALHKWOMOKS-UHFFFAOYSA-N 270.336 2.000 0 1 CEAF CCn1cc(C(N)=O)c(=O)c2ccc(-c3cc(C)no3)cc21 6425919 DSERBHIARCXYQV-UHFFFAOYSA-N 297.314 2.084 0 1 CEAF C[C@@H]1CC[C@@H]2[C@@H](C)C(=O)O[C@@H]3O[C@]4(C)CC[C@H]1[C@]32O4 100042773 ZQGMLVQZBIKKMP-GLXNYWKWSA-N 266.337 2.463 0 1 CEAF biogenic,in-vitro COc1cc(C2=NC(C)(C)C(C)(C)N2[O])ccc1O 101091074 BIMTUERLCNNYSY-UHFFFAOYSA-N 263.317 2.366 0 1 CEAF CC(=O)NN1C(=O)[C@@H](Cc2ccccc2)c2ccccc21 102956332 DYWGKGNRXOWDLO-HNNXBMFYSA-N 280.327 2.411 0 1 CEAF CCCCC1=C[C@@H](C2=NO[C@@H](CO)C2)C(Cl)=N1 101652622 FZELEXINPKAGPX-ZJUUUORDSA-N 256.733 2.465 0 1 CEAF Nc1ncnc2c1ncn2C12CC3CC(CC(C3)C1)C2 26174668 VZFHORXEPSBDHO-UHFFFAOYSA-N 269.352 2.334 0 1 CEAF CN1C(=O)CC[C@@H](Cc2ccc(Br)cc2)C1=O 28006171 MNEIBSUUFOFLMN-JTQLQIEISA-N 296.164 2.387 0 1 CEAF CCCN(CCC)[C@H]1Cc2ccc(CO)c(O)c2C1 26170170 GFZMAAGDUITGDV-AWEZNQCLSA-N 263.381 2.474 0 1 CEAF O=C(NN1Cc2ccccc2C1)c1ccccc1F 34412475 ZHUDEDRRMCCNFX-UHFFFAOYSA-N 256.280 2.486 0 1 CEAF C[C@@H]1CC[C@@H]2[C@@H](C)[C@@H](O)O[C@H]3O[C@@]4(C)CC[C@@H]1[C@]32O4 40690305 JQGOBHOUYKYFPD-FWZOCJLNSA-N 268.353 2.255 0 1 CEAF O=c1[nH]ccc2cc(OC[C@@H]3CCNC3)c(Cl)cc12 95920662 RCMBOTAAIQVYEO-SECBINFHSA-N 278.739 2.170 0 1 CEAF in-vitro Cc1ccc(COc2ccc3c(c2)no[n+]3[O-])cc1 95571639 RQWPTNPKQOHPAS-UHFFFAOYSA-N 256.261 2.349 0 1 CEAF CC1=C[C@@H](O)[C@@]2(C)C(=O)C[C@H](C(C)C)[C@@]2(O)CC1 238766233 ZHHCJGGLHOVSCQ-UXOAXIEHSA-N 252.354 2.070 0 1 CEAF CCC(CC)COC(=O)NCCCn1ccnc1 653840601 GYHFKIWYWMHPLB-UHFFFAOYSA-N 253.346 2.436 0 1 CEAF C[C@@]1(c2nc3ncc[nH]c-3n2)C=C(c2ccccc2F)NO1 587156469 NSVYMMCYKMGXNP-HNNXBMFYSA-N 297.293 2.235 0 1 CEAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)NO 587871589 KRYCGXRYXLOWHX-UHFFFAOYSA-N 265.244 2.035 0 1 CEAF COC(=O)c1ccc2nc(/C=C\c3ccc(N)cc3)[nH]c2n1 587251464 FFHRCPPTSCKVHV-WTKPLQERSA-N 294.314 2.497 0 1 CEAF CC1(C)OC(=O)C(c2nc3ccc(Cl)cc3[nH]2)=C1N 587255653 UYPCVIRYTLIPHL-UHFFFAOYSA-N 277.711 2.222 0 1 CEAF C[C@H]1C[C@H]2CC(=O)C[C@@]3(C1)[C@@H]2CCCN3CCCO 5812814 YCNYNASSMKILCM-UGQVUOCMSA-N 265.397 2.229 0 1 CEAF Cn1cnc2c(NC3CCCC3)nc(Cl)nc21 13824427 POGDPKCNXXTDJW-UHFFFAOYSA-N 251.721 2.371 0 1 CEAF C[C@]1(CO)CCC[C@]23CO[C@@H]4OCC(=CC[C@@H]12)[C@@H]43 14586897 VNQZAZXRYYZGBO-LXFSFDBISA-N 250.338 2.104 0 1 CEAF endogenous,in-man O=C1CC[C@@H](c2nc(-c3ccc(F)cc3Cl)no2)N1 19841640 DANOQOHHBNIDBK-VIFPVBQESA-N 281.674 2.480 0 1 CEAF CC(C)(C)NC[C@@H](O)COc1ncccc1C(F)(F)F 169316114 KQSFLXCYEFOEOC-SECBINFHSA-N 292.301 2.228 0 1 CEAF CCCCCC[C@@H]1O[C@]23O[C@@H]1CC[C@@H]2[C@@H](O)CC[C@@H]3O 169466465 GBDGOAVPCDIMFE-IAODNVIUSA-N 284.396 2.363 0 1 CEAF COC(=O)[C@H]1C(=N)Oc2cc(O)ccc2[C@@H]1c1cccnc1 169730721 OEZIWWMCROFRJI-UONOGXRCSA-N 298.298 2.078 0 1 CEAF Cc1nc(NC(=O)C2CC2)sc1C(=O)N1CCCCC1 412759 NJEDZJRAVIOQJA-UHFFFAOYSA-N 293.392 2.426 0 3 CEAF COC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCCSC)[C@H]1C 53598299 DFMUNRRJZBYGHI-KWQFWETISA-N 299.392 2.066 0 1 CEAF Cc1ccc2cc(C(=O)CC(=O)C(=O)O)ccc2c1 28645805 LEBHIBQBVRLSQP-UHFFFAOYSA-N 256.257 2.375 0 1 CEAF COC(=O)NC1=N[C@H](c2ccc(Cl)cc2)CN1C 27719747 SXTHVBNKQYQMTD-JTQLQIEISA-N 267.716 2.039 0 1 CEAF N#Cc1ccc(C(=O)Nc2ccc([C@@H]3CCNC3)cc2)nc1 117717810 LXOZEABTQLYJDG-CQSZACIVSA-N 292.342 2.282 0 1 CEAF C[C@@H]1C(=O)O[C@H]2[C@@H]1CC[C@@H](C)[C@@H]1CCC(=O)O[C@@]12C 2356499261 ZUHAFCDVANLIDK-MQMSNWMVSA-N 266.337 2.306 0 1 CEAF COc1cc2oc(C=C[S@](C)=O)cc(=O)c2cc1OC 2356552988 KILVDOWCFTUPDR-FQEVSTJZSA-N 294.328 2.159 0 1 CEAF CNC(=O)C[S@@](=O)C1c2ccccc2-c2ccccc21 34018648 MYFPEIDEBJHVFY-FQEVSTJZSA-N 285.368 2.251 0 1 CEAF CC1=C[C@@H]2Cc3[nH]c(=O)ccc3[C@]3(C1)NCCC[C@@H]23 136757632 YYWGABLTRMRUIT-BFQNTYOBSA-N 256.349 2.092 0 1 CEAF investigational O=C(NCCc1ccc(F)cc1)c1cc2ccccn2n1 40785835 DIRZWIQMMNDFDB-UHFFFAOYSA-N 283.306 2.446 0 3 CEAF CC(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@@H]1CC[C@@H]3CN(C)[C@H]2[C@]31C 85493088 RYAHJFGVOCZDEI-WQLUIHPRSA-N 263.381 2.160 0 1 CEAF biogenic,in-vitro Cc1[nH]c2cc(Cl)c(F)cc2c1N1C(=O)COCC1=O 587632293 SUWRYNRGZLUZQM-UHFFFAOYSA-N 296.685 2.159 0 1 CEAF CC[C@H](O)c1nc2ccc(Br)nc2[nH]1 586900361 GYEXSGCHLRTIKG-LURJTMIESA-N 256.103 2.164 0 1 CEAF Cc1ccnc2[nH]c([C@H](C)NC(=O)CC(F)(F)F)nc12 587094410 RMSMMSKEPILSQG-ZETCQYMHSA-N 286.257 2.396 0 1 CEAF COc1cc2c3c(c1)OC1(C[C@@H]4CC[C@H](C1)N4C)[C@@H](C2)C3=O 587436025 MEENIUVLCLAAEM-ZOUWYNDDSA-N 299.370 2.438 0 1 CEAF C[C@@]1(c2nc3ncc[nH]c-3n2)Cc2ccc(F)cc2C(=O)O1 587174203 OAGOCXFSLDIJOE-HNNXBMFYSA-N 298.277 2.072 0 1 CEAF CC(C)c1nn(C)c2c1[C@H](C[C@H]1CCOC1)NCC2 962920155 LNGIZCWHOVHSRX-NEPJUHHUSA-N 263.385 2.157 0 1 CEAF NCC1CCC([C@@H](NC(=O)C2CC2)c2ccccn2)CC1 19401011 ABSWLIXOEIFQIP-SEEARECTSA-N 287.407 2.414 0 1 CEAF C[P@](=O)(O)c1cc2c(Cl)cc(Cl)cc2[nH]c1=O 13745431 CZFASZDFWBRWNS-UHFFFAOYSA-N 292.058 2.360 0 1 CEAF CC(=O)c1nc(N)nc(N)c1-c1ccc(Cl)cc1 169342123 KJUDUDROSBJWOT-UHFFFAOYSA-N 262.700 2.164 0 1 CEAF NC[C@H]1C[C@]1(C(=O)N1CCCCCC1)c1ccccc1 29128098 PZVMCTLCQFNWSD-WBVHZDCISA-N 272.392 2.306 0 1 CEAF CC1(C)[C@@H](O)CC[C@@]23CO[C@@H]4OCC(=CC[C@@H]12)[C@H]43 100779626 DJJQAEJJUDCQHY-DKBOKBLXSA-N 250.338 2.103 0 1 CEAF endogenous,in-man Cc1ccc([C@@H]2C[C@H](O)[C@@H](O)[C@@H]2N2CCCCC2)cc1 2356286694 MEGYAWWYAYFVBX-MWDXBVQZSA-N 275.392 2.059 0 1 CEAF Cc1cc(C(=O)N[C@@H](C)c2onc(C)c2C(=O)O)c(C)o1 2356302183 NXKVZVJGJBHNGH-QMMMGPOBSA-N 292.291 2.382 0 1 CEAF CC(C)(O)[C@]12CC[C@@](C)(O1)[C@H]1CC[C@](C)(O)[C@H]1C2 2356641184 HLMKZPFNWBGPSS-XSXPHNMFSA-N 254.370 2.246 0 1 CEAF Cc1cc2nc(NC(=O)[C@@]3(C)CCN(C)C3)[nH]c2cc1C 61930714 RWBMORMYORUHFK-INIZCTEOSA-N 286.379 2.460 0 3 CEAF CCCC[C@H](N)[P@@](=O)(O)Oc1ccc(C(=O)O)cc1 49071251 DQIFRWZTAWCTSD-LLVKDONJSA-N 287.252 2.424 0 1 CEAF NC1=NC2(CCCC2)N(c2ccc(Cl)cc2)C(N)=N1 45193963 SFUPJHOCNFQWAT-UHFFFAOYSA-N 277.759 2.060 0 1 CEAF C[C@@H]1C[C@H](O)C2=C3C1=COC[C@@]3(C)[C@H](O)C2(C)C 40834840 QSMDCTCUCOLXTM-FMBSFYNOSA-N 250.338 2.005 0 1 CEAF CCCc1nn(C)c2c(O)nc(-c3cscn3)nc12 84619658 UPFHWYWRKNKSKN-UHFFFAOYSA-N 275.337 2.145 0 1 CEAF CC[C@]1(C)C[C@@H]1c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 586887196 FKYXGPKFQLDSEJ-BLTYZCFWSA-N 251.721 2.274 0 1 CEAF N=c1cc[nH]cc1-c1nc2cc(C(F)(F)F)ncc2[nH]1 587250002 WBDNWVUGOOHRTC-UHFFFAOYSA-N 279.225 2.451 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(O)cn1)[C@@H](C2)C3=O 587436436 QSYJZOMKOLWDAC-YVEFUNNKSA-N 297.310 2.459 0 1 CEAF COC(=O)c1cc(Cl)c2[nH]c(C[C@@H](C)N(C)C)nc2c1 587191145 LEURBLJQLPUPIM-MRVPVSSYSA-N 295.770 2.496 0 1 CEAF OCCc1ccc2nc(-c3cnc(Cl)nc3)[nH]c2c1 587086202 XEOOVOKQBGKHJO-UHFFFAOYSA-N 274.711 2.208 0 1 CEAF CCCN1CCN(c2ccc(O)c3nc(O)ccc23)CC1 1772570563 RKJGOTQLYDWXJL-UHFFFAOYSA-N 287.363 2.178 0 1 CEAF CCOC(=O)CCCn1cnc2cccc(Cl)c2c1=O 13801019 RWYKLAAOIPINHF-UHFFFAOYSA-N 294.738 2.393 0 1 CEAF O=C(O)c1nc2c(C(F)(F)F)cc(Cl)cc2c(=O)[nH]1 169339043 CGAIIAIZEXSJPG-UHFFFAOYSA-N 292.600 2.294 0 1 CEAF CCOC1=NC(=O)[C@]2(CC(C)(C)Oc3ccc(F)cc32)N1 8522 JJZNWNHEUCXQFS-OAHLLOKOSA-N 292.310 2.104 0 1 CEAF COc1ccc2c(c1)[C@@H](N1CCCC1)[C@H](O)C(C)(C)O2 29343095 ROLASWIOTBCBRQ-CABCVRRESA-N 277.364 2.364 0 1 CEAF O=c1ccc2cc(OCCN3CCCCC3)c(O)cc2o1 103262179 QEKXMOAIGXZEAE-UHFFFAOYSA-N 289.331 2.363 0 1 CEAF OC1=Cc2c(O)cc(O)cc2OC1=C1C=CC(O)C=C1 2356590697 YOKWZAQUQGJEKQ-UHFFFAOYSA-N 272.256 2.130 0 1 CEAF CC1=C[C@@]2(O)CC(C)(C)C[C@@]23O[C@@]1(O)CC[C@H]3C 2356619906 YCTDLGNLUVIXEV-RABLLNBGSA-N 252.354 2.371 0 1 CEAF COc1ccc2c(c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biogenic Oc1ccc([C@@H](O)CCc2ccc3c(c2)OCO3)c(O)c1 73129859 CWAZIFFOONOPTR-ZDUSSCGKSA-N 288.299 2.493 0 1 CEAF O=C(NCCNC[C@H](O)c1ccccc1)Nc1ccccc1 40640918 NDOIJOBFLZAZEY-INIZCTEOSA-N 299.374 2.131 0 1 CEAF CCCCCCSC(=O)CC1CC(=O)NC(=O)C1 40829634 XWMSEOHIFVRECR-UHFFFAOYSA-N 271.382 2.269 0 1 CEAF O=C1NC[C@H](CCF)c2[nH]c(-c3ccncc3)cc21 40379191 YWWLCXXTNFGQBR-JTQLQIEISA-N 259.284 2.263 0 1 CEAF Cn1cc(-c2ccc(Cn3ccccc3=O)c(F)c2)cn1 95597881 UNWPFEUDGCISRG-UHFFFAOYSA-N 283.306 2.436 0 1 CEAF Nc1ccnc2[nH]c([C@H]3Cc4cc(F)ccc4O3)nc12 587173957 LBSQWWQFPJCBDW-LLVKDONJSA-N 270.267 2.355 0 1 CEAF Cc1cnc2[nH]c(-c3cnc([C@@H](C)O)s3)nc2c1 587022189 OSTDKGVWUXHHAY-SSDOTTSWSA-N 260.322 2.443 0 1 CEAF COC(=O)C[C@H](C)Cc1nc2ccc([C@H](N)N=O)cc2[nH]1 587788068 ZSUYOHHMTBAILN-XLKFXECMSA-N 290.323 2.028 0 1 CEAF O=C(O)/C=C/C=C\c1nc2cc3c(cc2[nH]1)OCCCO3 587969088 PXMHQQXFDAUONX-AGRHYVPTSA-N 286.287 2.378 0 1 CEAF CC(C)(SCC(=O)O)c1nc2cc3c(cc2[nH]1)OCO3 586958250 ANPPMYBLWZPMLO-UHFFFAOYSA-N 294.332 2.345 0 1 CEAF [O-][n+]1ccccc1SCc1nc2cc(F)cnc2[nH]1 586968846 CYUVAMUVROMKPA-UHFFFAOYSA-N 276.296 2.023 0 1 CEAF O=C1CCCCC(=O)O[C@@]2(CCCCC2=O)CC1 5839963 WKFVGAYXXLSWRG-AWEZNQCLSA-N 252.310 2.335 0 1 CEAF Cc1c(CN2CCN(c3ccccc3)C2=O)ncn1C 13765809 TXDGSINCNFWGQK-UHFFFAOYSA-N 270.336 2.171 0 1 CEAF CCCN1CC[C@@H]2c3c(cccc3C(N)=O)CC[C@@H]21 13832347 JSZBRMZCAIJCKB-JSGCOSHPSA-N 258.365 2.300 0 1 CEAF CCCCNC(=O)c1cc2c(C)cc(C)nc2nc1N 169347673 UCBBDCJPHIGNCP-UHFFFAOYSA-N 272.352 2.359 0 1 CEAF COC(=O)C1=C(c2ccccc2)C[C@H]2CC[C@H]1[S@@]2=O 169362643 CKWPMAZZBMOCAS-MJCKAROISA-N 276.357 2.297 0 1 CEAF C[C@@H](c1cc2ccccc2s1)N(O)C(=O)NCCO 3893865 XFFOHYIARWNWEB-VIFPVBQESA-N 280.349 2.355 0 1 CEAF Cc1cccc(NC(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@H]2C(=O)O)c1C 28863937 LNTMJFIJYVUWII-RFQIPJPRSA-N 289.331 2.120 0 1 CEAF CCC[S@@](=O)c1ccccc1-c1nnc(NN)s1 27998161 INCWXQMAXCKLCL-SFHVURJKSA-N 282.394 2.008 0 1 CEAF COCCNC(=O)c1cc2c(Cl)ccc3c2n1CCO3 20559944 WHEFTPSXPWABTQ-UHFFFAOYSA-N 294.738 2.063 0 1 CEAF CC1=CC[C@H](O)[C@H]2[C@@H]1[C@@H]1OC(=O)[C@@H](C)[C@H]1C[C@H]2C 2356481265 JTCRDJVIUSZVFJ-VTAXGKEESA-N 250.338 2.147 0 1 CEAF C[C@]12CCC[C@]3(C)[C@@H]4CC(=O)OCC4=C[C@@H](OC1=O)[C@@H]23 2356639980 KOIAEXUZBOCWNM-DCXAKIHSSA-N 276.332 2.228 0 1 CEAF C[C@@H](C1CC1)n1[nH]cc2nc(-c3nccn3C)nc1-2 71937181 GOGDRGSSDCWCKL-QMMMGPOBSA-N 256.313 2.083 0 1 CEAF O=c1cccc2n1C[C@@H]1C[C@@H]2CN(Cc2cccc(O)c2)C1 137590057 FPDBJVJJFLFFGA-HUUCEWRRSA-N 296.370 2.173 0 1 CEAF COc1ccc(C2=NNC(=O)C2(C)C)cc1Br 95555654 URYWMBLGHOFQGP-UHFFFAOYSA-N 297.152 2.318 0 1 CEAF COc1cccc(-c2n[nH]c3ccc(-c4nnn[nH]4)cc23)c1 95306835 FDFNJDBAVATTCB-UHFFFAOYSA-N 292.302 2.419 0 1 CEAF CCc1ccc2c(c1)C(=O)c1nc3ccccc3c(=O)n1-2 299833957 AVCVKXIOEYTLED-UHFFFAOYSA-N 276.295 2.493 0 1 CEAF CN1Cc2cc(O)ccc2N(C)[C@@H]1c1ccncc1 653718510 OVWJOMXHLUFNTI-OAHLLOKOSA-N 255.321 2.368 0 1 CEAF CC[C@@H](COC(C)=O)NC(=O)/C=C/c1ccccc1 653790203 OYFUZFMCDYVKNV-HBWSCVEGSA-N 261.321 2.158 0 1 CEAF Cc1cc2nc(C3=C(N)C(C)(C)OC3=O)[nH]c2cc1F 587254957 ABTDSHAMPHZUPX-UHFFFAOYSA-N 275.283 2.016 0 1 CEAF COc1cc2c3c(c1)O[C@](C(=O)O)(C(C)(C)C)[C@@H](C2)C3=O 587448187 ZZSAQRBHFDEZBK-MGPLVRAMSA-N 290.315 2.312 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(c1c[nH]nc1C)[C@@H](C2)C3=O 587437793 AIEHKDYIOIJAPX-MEDUHNTESA-N 284.315 2.390 0 1 CEAF Oc1ncnc2[nH]c([C@H]3SCCc4sccc43)nc12 587036700 JZQDQDCEIONXMW-VIFPVBQESA-N 290.373 2.499 0 1 CEAF COC(=O)c1cccc2nc(C[C@H](C)CCC(=O)O)[nH]c12 587962967 MACYRFJAYSFUQK-SECBINFHSA-N 290.319 2.393 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@@H]1CCOC1)O2 587411412 IXODEZYZUHXEOU-BMIGLBTASA-N 261.321 2.338 0 1 CEAF Oc1nc(O)c2ccc(CCc3ccccc3)nc2n1 587561659 UOFPWJXWTNSYPN-UHFFFAOYSA-N 267.288 2.221 0 1 CEAF Cc1cc(C)cc(OCc2nc3c(N)ncnc3[nH]2)c1 587564326 IWDUXBFWOFCMEQ-UHFFFAOYSA-N 269.308 2.131 0 1 CEAF C[C@@H](c1ccccc1)n1cc2[nH]c(N(C)C)ncc-2c1=O 1857579429 DKPZWBTZBRAXJU-NSHDSACASA-N 282.347 2.352 0 1 CEAF O[C@@]1(c2ccc(F)cc2)c2ccccc2C2=NCCCN21 13760570 JFKCRCBRISDQOS-KRWDZBQOSA-N 282.318 2.485 0 1 CEAF O=C(COC(=O)[C@@H]1C[C@H]2C=C[C@@H]1C2)NCCc1ccccc1 3264698 DNOGKVQDCPVTRT-ARFHVFGLSA-N 299.370 2.101 0 1 CEAF COC(=O)C(C)=C[C@H](C)C[C@H](C)C[C@](C)(O)[C@H](C)O 2356416719 CKWFXHNQQBEUKJ-MPXAEWJHSA-N 272.385 2.290 0 1 CEAF O=C(OC(C(F)(F)F)C(F)(F)F)c1cnccn1 6119120 WVGZASXPUIGDQS-UHFFFAOYSA-N 274.120 2.127 0 1 CEAF CN(C)CCNc1[nH]cnc2c3ccccc3nc1-2 101752255 KRIIYMOSCHRCIM-UHFFFAOYSA-N 255.325 2.036 0 1 CEAF N=C(N)NCC[C@H](c1ccc(F)cc1)c1ccccn1 29569517 KIKDYOMNMIMECQ-CYBMUJFWSA-N 272.327 2.226 0 1 CEAF CC1=C[C@@H]2Cc3[nH]c(=O)ccc3[C@]3(C1)NCCC[C@H]23 100380885 YYWGABLTRMRUIT-XHBSWPGZSA-N 256.349 2.092 0 1 CEAF O=c1cc(COc2cccc3cccnc23)occ1O 103185056 OAEWGHRQSZUWBB-UHFFFAOYSA-N 269.256 2.473 0 1 CEAF COC(=O)C[C@](C)(O)C=C[C@H](CCC(C)=O)C(C)C 2356581271 QKMRLNALOSVLPT-DZGCQCFKSA-N 270.369 2.498 0 1 CEAF COC(=O)c1cc(Cl)cc2c(CCO)c[nH]c12 61969052 KFFWETRETWOJAI-UHFFFAOYSA-N 253.685 2.143 0 3 CEAF CCOC(=O)CCNc1nc(N2CCC[C@@H]2C)ncc1C 82202481 TUEZYXLWQGOANP-LBPRGKRZSA-N 292.383 2.139 0 1 CEAF Cc1cc(=O)c(O)c(C(=O)Nc2cnc3ccccc3c2)o1 45495761 VGANGGWPMIGBGS-UHFFFAOYSA-N 296.282 2.454 0 1 CEAF Fc1ccc(-n2cc(NCCN3CCCCC3)nn2)cc1 143093978 LIVKSGGADJVYOA-UHFFFAOYSA-N 289.358 2.304 0 1 CEAF NNc1ncnc2c1[C@H]1CCCN1C(=O)N2c1ccccc1 96935394 WWTFGQYLOYGHAJ-LLVKDONJSA-N 296.334 2.171 0 1 CEAF Cc1cccc(OCc2nc3cnnc(O)c3[nH]2)c1C 587563343 CDXRFIHQQQZSTC-UHFFFAOYSA-N 270.292 2.254 0 1 CEAF CNc1cccc(-c2ccc3c(O)nc(O)nc3n2)c1 587554611 LKNKPSSLAXFBHG-UHFFFAOYSA-N 268.276 2.145 0 1 CEAF COc1c(F)cc(-c2nc3cncnc3[nH]2)cc1F 587133846 DCVQZKOLEZEDOR-UHFFFAOYSA-N 262.219 2.307 0 1 CEAF Oc1nc(O)c2nc([C@H]3C[C@@]34CCc3ccccc34)[nH]c2n1 586888553 KSAADQHNBYPXFS-QLJPJBMISA-N 294.314 2.136 0 1 CEAF CCOC(=O)Cc1nc2ccc(Br)c(O)c2[nH]1 587777794 XWFCLUCQSDIQMQ-UHFFFAOYSA-N 299.124 2.137 0 1 CEAF O=C(O)c1cnn2c1NC(=C1CC1)C=C2C(F)F 957629360 DKXHLOMMIPUWFM-UHFFFAOYSA-N 253.208 2.161 0 1 CEAF CCC(=O)[C@@H](C)SC(=S)NCC/C=C/[S@@](C)=O 1857650101 GOCLILMTMPKPFK-JSURYEIESA-N 293.479 2.244 0 1 CEAF CC1=Cn2c(noc2=O)[C@](O)(c2ccc(Cl)cc2)S1 13475249 JCQDHCMXBZTJAD-LBPRGKRZSA-N 296.735 2.248 0 1 CEAF O=C(NCc1ccccc1)C1=CCC[C@H]1C(=O)N1CCCC1 13584687 UAYIGWDTSVNRIB-MRXNPFEDSA-N 298.386 2.262 0 1 CEAF CCCCc1cc2c(cn1)C(=O)[C@](C)(OC(C)=O)C(=O)C2 13817912 QDERCTCTCSHJTR-MRXNPFEDSA-N 289.331 2.054 0 1 CEAF Cc1cc(Cl)c(OC[C@H](O)CO)c(Cl)c1 169345676 UALIHIGPCGGGCW-SSDOTTSWSA-N 251.109 2.034 0 1 CEAF CC(C)[C@@H]1SC(N[C@H]2C[C@@H]3CC[C@@H]2C3)=NC1=O 101347671 HSBAWYZAAMESPW-ZNSHCXBVSA-N 252.383 2.419 0 1 CEAF NCCCN(Cc1ccc(O)cc1)Cc1ccc(O)cc1 27705839 HOLWCYUGMFVQTN-UHFFFAOYSA-N 286.375 2.449 0 1 CEAF CC1=C2C(=O)Nc3cccc(Cl)c3[C@@H]2NC(=O)N1C 49803089 SLBKFGLYYOYMBT-LLVKDONJSA-N 277.711 2.262 0 1 CEAF C[C@H]1CN(C(=O)C=Cc2ccccc2)[C@H](C)CN1C 2356514771 MIGGJPIAMPJCES-UONOGXRCSA-N 258.365 2.251 0 1 CEAF C[C@@H](NCc1ccc(CNc2ccccc2)cc1)C(N)=O 27655640 HIWLYUFZRXVBPL-CYBMUJFWSA-N 283.375 2.262 0 1 CEAF C[C@@H]1OC(=O)C[C@@H]2C(C(=O)O)=C[C@H]3CC(C)(C)C[C@]123 2356804897 ZMLAXRVFMBEJIF-ZBHNRTSDSA-N 264.321 2.385 0 1 CEAF CC(=O)N1CCOc2nc(OCc3ccccc3)ccc21 66078513 PBUFKKDWSHXPKM-UHFFFAOYSA-N 284.315 2.406 0 1 CEAF Oc1ccc(C2=Nc3c(O)cc(O)cc3OC2)cc1 34801132 VQDBCOBHKZQZJK-UHFFFAOYSA-N 257.245 2.317 0 1 CEAF COc1cc(C2=NC(C)(C)C(C)(C)N2O)ccc1O 40866565 ZXFQRIWOBDIJQD-UHFFFAOYSA-N 264.325 2.409 0 1 CEAF CCCCCOc1cccc(CCNCC(=O)N(C)C)c1 142108924 VRLSELRYHHSXAL-UHFFFAOYSA-N 292.423 2.476 0 1 CEAF COc1cc(C(=O)c2ccn(C)c2)cc(OC)c1OC 299828601 OAKQHPZLWJGZQU-UHFFFAOYSA-N 275.304 2.282 0 1 CEAF CN[C@H](c1cccnc1)c1nc2c(C)nc(C)cc2[nH]1 587225261 JXMWLBYDTVHOPN-CQSZACIVSA-N 267.336 2.279 0 1 CEAF CC(C)(C)[C@H](N)c1nc2cc3nc(O)[nH]c3cc2[nH]1 587259577 WDGAZBVVFHQSTC-SNVBAGLBSA-N 259.313 2.191 0 1 CEAF COC(=O)CC1CC2(CC(=O)c3cc(C)cc(N)c3O2)C1 587400582 RHBIKFQHMKZJFH-UHFFFAOYSA-N 289.331 2.254 0 1 CEAF CC(C)(C)[C@H](N)c1nc2nc(Br)c[nH]c-2n1 587257930 RHGNVRAGMBWYRZ-ZCFIWIBFSA-N 284.161 2.113 0 1 CEAF CC(C)(C)OC(=O)N1CCC[C@@H](C[C@H](N)N=O)C1 957692797 SJXKNSYZAKPJPG-VHSXEESVSA-N 257.334 2.075 0 1 CEAF COc1cc2c(C(C)C)cc(=O)oc2c(C=O)c1O 164849447 FKYNUSMMWMSELH-UHFFFAOYSA-N 262.261 2.443 0 1 CEAF 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CC(=O)O[C@]12CCCCCC[C@H]1[C@@]1(O)[C@@H](O)CCC[C@H]12 5712111 YDWDAOOPPQNRKY-CWVYHPPDSA-N 282.380 2.164 0 1 CEAF COC(=O)CC[C@@H]1CCc2c(OC)ccc(OC)c2C1=O 5812987 XAPSTMZSTUBZJL-JTQLQIEISA-N 292.331 2.402 0 1 CEAF C/C=C1/CN2CC[C@]34c5ccccc5N[C@H]3[C@H](CO)[C@H]1C[C@H]24 14685658 GNFMIIWVXDLWDU-MGOMBJFSSA-N 296.414 2.381 0 1 CEAF O=C(NCc1ccccc1)n1sc2ncccc2c1=O 169711327 SGVBVYPZCYCJLQ-UHFFFAOYSA-N 285.328 2.216 0 1 CEAF CCCCc1cc(C2=NO[C@@H](CO)C2)c(Cl)[nH]1 169729443 ICDMVGHVORQRTM-SECBINFHSA-N 256.733 2.496 0 1 CEAF O=C(c1cnn2c1N[C@@H](c1ccccc1)C2)N1CCCC1 28704416 ZHHVEXKQFHIESX-CQSZACIVSA-N 282.347 2.286 0 1 CEAF O=C(c1cc(-c2ccccc2)co1)N1C[C@@H]2CNC[C@H]2C1 114154367 VZTZBWKJSNARCS-GJZGRUSLSA-N 282.343 2.238 0 1 CEAF Cc1c[nH]c(C(=O)Nc2cnn(Cc3c(C)noc3C)c2)c1 115731207 CQGTZQSZWGNSOJ-UHFFFAOYSA-N 299.334 2.425 0 1 CEAF C[C@@H](C=C[C@@H](O)C(C)(C)O)C1CCC(C)(NC=O)CC1 2356808123 YMDJSBKHYHXAKC-PGOFDVKTSA-N 283.412 2.005 0 1 CEAF CC1=C(C(=O)N2[C@@H](C)CC[C@H]2C)SC2=NCCN21 27706646 UDVZRLDMZXGRNO-DTORHVGOSA-N 265.382 2.036 0 1 CEAF CCc1ccc(Cl)c2c1[C@@H]1CNCCN1C2=O 35272382 JGSLSPNOXHERQP-JTQLQIEISA-N 250.729 2.003 0 1 CEAF Brc1ccccc1OCC1=NCCO1 40972893 PMHFKURWHSHASP-UHFFFAOYSA-N 256.099 2.257 0 1 CEAF CCn1c2noc(=O)c-2c(O)c2cc(OC)c(Cl)cc21 40846427 DTZYTUDBCJYVKR-UHFFFAOYSA-N 294.694 2.482 0 1 CEAF CCOc1cnn(-c2cccc(F)c2)c(=O)c1Cl 45385667 DLLBPHKZEJYBLE-UHFFFAOYSA-N 268.675 2.424 0 1 CEAF CCc1nn(CCO)c(CC)c1Oc1ccccn1 45288954 GMOYCVVDRQTBES-UHFFFAOYSA-N 261.325 2.188 0 1 CEAF Cc1ccc(Cl)c2c(C3=NC(=S)NC3=O)c(O)[nH]c12 49581316 LRCOOSVSWFTQSZ-UHFFFAOYSA-N 293.735 2.039 0 1 CEAF CO[C@H]1O[C@@H](OC)[C@H]2ON=C(c3c(C)cc(C)cc3C)[C@@H]12 263593397 BFBGGXPUCZOTIB-SYAUCNOPSA-N 291.347 2.306 0 1 CEAF Cn1cc(-c2[nH]c3cccc(F)c3c2CC(=O)O)cn1 587636170 TYDWRGPZQMIUAX-UHFFFAOYSA-N 273.267 2.335 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@@H]1CCOC1)O2 587411414 IXODEZYZUHXEOU-MEBBXXQBSA-N 261.321 2.338 0 1 CEAF CCOC(=O)c1ccc2nc(C[C@H](C)N(C)C)[nH]c2c1 587192123 RIRLTSKTGNFFPH-JTQLQIEISA-N 275.352 2.232 0 1 CEAF N[C@]1(c2nc3cccc(OC(F)(F)F)c3[nH]2)CCOC1 587248739 VJKDPZVVBZPMDO-LLVKDONJSA-N 287.241 2.036 0 1 CEAF CO[C@@H]1CCCC[C@H]1N(C)c1ncnc2[nH]ccc12 169306142 OTBQMHJKIYHVOA-VXGBXAGGSA-N 260.341 2.352 0 1 CEAF c1ccc(N=c2[nH]nc(CCN3CCCCC3)o2)cc1 1857768484 VUMUAUNAHSKJJU-UHFFFAOYSA-N 272.352 2.264 0 1 CEAF CCc1cc2ccc3c(c2oc1=O)C1=C(C)C(=O)O[C@@H]1CO3 2356341563 RQENPPHJKASPOY-GFCCVEGCSA-N 298.294 2.447 0 1 CEAF C[C@@]12CCC[C@@](O)(C1)[C@@H]1C[C@]3(CC[C@H](CO)C3)[C@@H]1[C@@H](O)C2 2356351945 ISRUEVDBKYNTDC-QEEAWNDNSA-N 294.435 2.477 0 1 CEAF Cc1n[nH]c(CCc2nc(C3CCCCC3)no2)n1 20388673 GPGJSKVDRBCLOC-UHFFFAOYSA-N 261.329 2.329 0 1 CEAF CN1OC[C@@H]2CN[C@H](c3ccccc3Br)C[C@@H]21 61943027 CESKGZPTTIYFTC-XDTLVQLUSA-N 297.196 2.345 0 3 CEAF C[C@@H]1C[C@H](O)N(C)[C@@H]2Cc3c[nH]c4cccc(c34)[C@@H]12 2356656500 WUCSKQVTCIIZIS-ZAOWEBSESA-N 256.349 2.466 0 1 CEAF N[C@H](C(=O)N1[C@@H](F)[C@@H](F)[C@@H](F)[C@H]1F)C1CCCCC1 36310830 PZSXWJMZTKAVJF-HWUMTFDVSA-N 282.281 2.004 0 1 CEAF COC(=O)c1cc2c(s1)[C@@H](OC)C=C[C@@H]2OC 84688185 MFQONHMPNSYPDA-IUCAKERBSA-N 254.307 2.480 0 1 CEAF COc1ccc2c(c1)CCCN2c1ncnc2[nH]cnc12 473108692 NSVQTNQHDNGJLF-UHFFFAOYSA-N 281.319 2.446 0 1 CEAF Cc1nc(C2CC2)sc1-c1nc2c(O)nc(O)nc2[nH]1 587011522 IFPDAVVKCSRXKN-UHFFFAOYSA-N 289.320 2.073 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cncn1C)O2 587389746 JKSPSARZWUHJBC-CYBMUJFWSA-N 257.293 2.017 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@H]3C[C@@H]1CC3=O)O2 587408625 RHQCEPKMLZVLMX-LYGAQUJYSA-N 271.316 2.280 0 1 CEAF COC(=O)C[C@H](C)Cc1nc2cc3c(cc2[nH]1)OCCO3 587784740 IPUSEZMROWWXHK-SECBINFHSA-N 290.319 2.076 0 1 CEAF COc1ccc2nc(-c3ccc(CC(=O)O)c(N)c3)[nH]c2c1 587250691 WSODPNYGWPDJTA-UHFFFAOYSA-N 297.314 2.448 0 1 CEAF O=C(O)c1cccc2nc([C@H]3CC[C@@H](O)CC3)[nH]c12 586898647 JNGLAGCAMAWMTP-DTORHVGOSA-N 260.293 2.280 0 1 CEAF Nc1ncnc2[nH]c([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)nc12 586892205 VJEIXEZKKDRKNV-AMDHYVTDSA-N 269.352 2.403 0 1 CEAF COc1cc2c3c(c1)O[C@](C)([C@@H](C)n1cncn1)[C@@H](C2)C3=O 587431153 IREHQNTUBFKXGI-RCAYSMOQSA-N 299.330 2.054 0 1 CEAF C=C(NC(C)=O)c1nc2c(C)cnc(Cl)c2[nH]1 587202747 HGJMGCBPBVGZLT-UHFFFAOYSA-N 250.689 2.027 0 1 CEAF OC[C@H](O)c1cc(-c2ccccc2)nc(C2CC2)n1 1857604339 LVVWJFPBUSMSFA-AWEZNQCLSA-N 256.305 2.047 0 1 CEAF CCc1c(O)nc2c(OC)cccc2c1OC(C)=O 1857638007 WFNNSMMLRYNYRR-UHFFFAOYSA-N 261.277 2.437 0 1 CEAF O[C@H](C[C@@H]1c2ccccc2-c2cncn21)C1CCNCC1 207683022 XRBKUEHFWMLWQX-NVXWUHKLSA-N 283.375 2.204 0 1 CEAF Cc1cccc2oc(=O)c3c(c12)OC(C)(C)[C@H](O)C3 13378824 OOAZOBQECSVLTJ-LLVKDONJSA-N 260.289 2.176 0 1 CEAF N=C(N)c1ccc2nc(N3Cc4ccccc4C3=O)[nH]c2c1 1857536377 CBHZRODZZMMSCC-UHFFFAOYSA-N 291.314 2.007 0 1 CEAF O=P(O)(O)CCCCSc1ccccc1O 2047293 DYIRUSZEKXVXKI-UHFFFAOYSA-N 262.267 2.442 0 1 CEAF CCN1CCN(c2[nH]cnc3c4cc(F)ccc4nc2-3)CC1 6499411 CKUSPLSYWDGTQZ-UHFFFAOYSA-N 299.353 2.344 0 1 CEAF CC(C)NC(=O)c1c(NO)cc(-c2ccccc2)oc1=O 103238545 KSIULSSIVWGKFI-UHFFFAOYSA-N 288.303 2.246 0 1 CEAF 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Nc1cc(F)c(-c2nc3cccc(C(=O)O)c3[nH]2)cc1N 587136933 LGRZWXOZTCVAOK-UHFFFAOYSA-N 286.266 2.232 0 1 CEAF C[C@@H](O)Cc1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 586893937 YJOXHKVDNFDAPC-SECBINFHSA-N 282.347 2.318 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cccnc1N)O2 587392010 VXDMDPGHWMSGJW-MRXNPFEDSA-N 283.331 2.435 0 1 CEAF O=C(/C=C/c1nc2cncnc2[nH]1)Nc1ccccc1 587244107 LEJJOEGAGFMHFF-VOTSOKGWSA-N 265.276 2.005 0 1 CEAF C[C@H]1CCO[C@H]1C(=O)n1ncc2ccc(Cl)cc2c1=O 587652129 LHYILDGZGCHUMX-QPUJVOFHSA-N 292.722 2.115 0 1 CEAF Oc1nc(S)nc2[nH]c([C@@H]3C[C@H]4C=C[C@@H]3C4)nc12 587968201 VZYYQGQVYJFCPF-RRKCRQDMSA-N 260.322 2.027 0 1 CEAF CC(=O)Oc1ccc(Cn2ccnc2)c2cccnc12 1857599931 HMKVSPGHKJXDAX-UHFFFAOYSA-N 267.288 2.405 0 1 CEAF Nc1ccc(C2=Cc3ccc(N)cc3S2(=O)=O)cc1 5933229 JAFVTAGNJMGBSK-UHFFFAOYSA-N 272.329 2.136 0 1 CEAF NCc1nc2cc(NC(=O)/C=C/c3cccnc3)ccc2[nH]1 13445548 WAPNSMQJTRIQBA-ZZXKWVIFSA-N 293.330 2.069 0 1 CEAF CCCC1(CCC)C(=O)OC[C@H]1NC(=O)OCC 13558760 LBNYSXXSKWRBHU-SNVBAGLBSA-N 257.330 2.245 0 1 CEAF CCC1=C[C@@H]2C(C(F)(F)F)=CC(=O)N[C@@H]2C=C1NC 101490233 ZHPQXSGQGIJZCT-LDYMZIIASA-N 272.270 2.043 0 1 CEAF C=C(C(=O)O[C@@H]1C[C@H]2CC(=O)[C@@H](C1)N2C)c1ccccc1 2356596100 FBYPJYWQMKFLTQ-RRFJBIMHSA-N 285.343 2.047 0 1 CEAF COC1=CC(=O)O[C@H]([C@@H](C)C[C@@H](C)CC(C)=O)C1 2356801785 QUILGFVARLSNLK-NRUUGDAUSA-N 254.326 2.474 0 1 CEAF CC(=O)OCC(C)=C[C@H](O)c1cccc(C(C)=O)c1 2356841311 NHCBWWWLAOJMGX-HNNXBMFYSA-N 262.305 2.432 0 1 CEAF O=c1oc2ccc(F)cc2n1Cc1cccc(O)c1 64514033 QCTBDEKEPZZJGC-UHFFFAOYSA-N 259.236 2.488 0 1 CEAF Cc1nn(-c2cc(O)c(Cl)cc2F)c(=O)n1C(F)F 34144803 QQTMXIJXDAOMKT-UHFFFAOYSA-N 293.632 2.236 0 1 CEAF CN(C)c1ncc(-c2nc3ccc(O)cc3o2)cn1 49525758 IMVSIIKTEDBTKB-UHFFFAOYSA-N 256.265 2.056 0 1 CEAF CC(C)c1ccc([C@H](O)[P@@](=O)(O)[C@@H](C)N)cc1 49070609 BJCJENLXYOMHPJ-JOYOIKCWSA-N 257.270 2.376 0 1 CEAF COc1cc2cc(C(=O)C[S@@](C)=O)sc2cc1OC 49067999 QOEQTXGYMDRABY-IBGZPJMESA-N 298.385 2.480 0 1 CEAF O=C1NC(=O)[C@H]2[C@H]1c1[nH]c3ccccc3c1[C@H]1CCC[C@H]12 195513495 BGLCHQRMAMFEPY-DZLLMUEISA-N 280.327 2.421 0 1 CEAF c1ccc(-c2nn(Cc3nnn[nH]3)c3ccccc23)cc1 95250037 WXWMEMIHRBIASN-UHFFFAOYSA-N 276.303 2.265 0 1 CEAF CC(C)N(C)C[C@H]1C[C@H]2CN(Cc3ccco3)C[C@@H]2O1 299842564 SIBHYXQXPRBGCI-IMJJTQAJSA-N 278.396 2.209 0 1 CEAF Cc1nc(O)c2nc(-c3ccc(O)cc3)sc2n1 299860267 IYKNJLIEHTZDPB-UHFFFAOYSA-N 259.290 2.473 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(c1cc(C)nn1C)[C@@H](C2)C3=O 587430006 CMAMLGBREGYYOT-YVEFUNNKSA-N 298.342 2.400 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@H](CO)C1)O2 587403656 JYPFKBSPMBSCEB-MEDUHNTESA-N 275.348 2.464 0 1 CEAF COc1cc2c3c(c1)O[C@@H](c1c(C)cnn1C)[C@@H](C2)C3=O 587430431 FKQPCTXUCHFGRQ-MEDUHNTESA-N 284.315 2.226 0 1 CEAF N=c1cc2nc(C(C[C@H]3CCCN3)=C(F)F)[nH]c2c[nH]1 587087210 CBTVYBCWIQCABH-SSDOTTSWSA-N 279.294 2.120 0 1 CEAF Oc1nc(O)c2nc([C@@H]3C[C@]34CCc3ccccc34)[nH]c2n1 586888552 KSAADQHNBYPXFS-QFYYESIMSA-N 294.314 2.136 0 1 CEAF Cc1ccc2c(c1)-c1nc3nc(O)nc(O)c3cc1C2 587561732 KGHAGKPKKOCUCJ-UHFFFAOYSA-N 265.272 2.316 0 1 CEAF C=COc1cc(N2CCCNCC2)cnc1Br 13704040 FRXNJQHCVWNOGI-UHFFFAOYSA-N 298.184 2.166 0 1 CEAF Nc1ccccc1C[S@](=O)c1nccn1-c1ccccn1 13746178 AXVUQSYGGYSPGJ-OAQYLSRUSA-N 298.371 2.157 0 1 CEAF Cn1c([S@@](=O)Cc2ccccn2)nc2ccccc21 13820838 GJZKHCQRLXBCRY-LJQANCHMSA-N 271.345 2.276 0 1 CEAF CC1=C2C[C@@H]3O[C@@]3(C)CC[C@@H]3O[C@@]3(C)C[C@@H]2OC1=O 14971482 CWAJEURPJYKGRL-YLXLXVFQSA-N 264.321 2.117 0 1 CEAF COc1c2c(nc3ccccc13)O[C@H](C(C)(C)O)C2 14659758 OYGWMFMSZPRSPD-LBPRGKRZSA-N 259.305 2.318 0 1 CEAF COc1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@H]2C3)cc1 4612921 RVWGVVNUECLEFH-PJQZNRQZSA-N 287.315 2.157 0 1 CEAF CC(=O)c1cc(C(=O)c2ccccc2)c(=O)[nH]c1C 103276039 QXVSSANSVGCXGG-UHFFFAOYSA-N 255.273 2.117 0 1 CEAF CC=C(C)C(=O)O[C@H]1C[C@H]2C[C@@H](OC(=O)CC)[C@@H](C1)N2C 2356461308 AUZMUMNBZCSKGT-IGQOVBAYSA-N 295.379 2.053 0 1 CEAF O=C1NCCc2c1cc(-c1ccncc1)n2CC(F)(F)F 28970432 SAKAEWAAOFPWBD-UHFFFAOYSA-N 295.264 2.398 0 1 CEAF CN(C)Cc1cccc(-c2nc3c(C(N)=O)cccc3[nH]2)c1 26492484 DZLKZOJIVMXGBJ-UHFFFAOYSA-N 294.358 2.390 0 1 CEAF CC(C)[C@]1(O)C[C@@H]2[C@](C)(O)CCC[C@]2(C)C[C@@H]1O 2356601169 MHKITYMDDXOTNX-VQJWOFKYSA-N 256.386 2.086 0 1 CEAF COc1cc2c3c(ccnc3c1OC)N(C(C)=O)CC2 32297648 JSTQTNFENADZSO-UHFFFAOYSA-N 272.304 2.161 0 1 CEAF COc1ccc(-c2cc(N3CCOCC3)cc(=O)o2)cc1 49942509 PRPSUNXAZLZCBS-UHFFFAOYSA-N 287.315 2.152 0 1 CEAF in-vivo COc1cc2c(cc1O)CN(C(=O)CC(C)C)CC2 45496530 RAEDLTLXVHYADY-UHFFFAOYSA-N 263.337 2.332 0 1 CEAF COc1c(O[C@@H]2CCCC2=O)ccc2ccc(=O)oc12 42887724 KOWUPRYYOKHDTR-LLVKDONJSA-N 274.272 2.302 0 1 CEAF CC1(C)[C@@H](O)CC[C@]23CO[C@@H]4OCC(=CC[C@H]12)[C@H]43 86028114 DJJQAEJJUDCQHY-JYKNGBAOSA-N 250.338 2.103 0 1 CEAF in-man CCCN1C(=O)c2n[nH]c(C)c2[C@@H]1c1ccc2c(c1)OCO2 199728630 VZRARKOIYNWXEW-HNNXBMFYSA-N 299.330 2.402 0 3 CEAF CC(=O)Cc1cc(OC(C)=O)cc2c1OC(C)(C)CC2=O 238784524 KDIHEHBLEZYYPW-UHFFFAOYSA-N 290.315 2.487 0 1 CEAF O=C(c1ccccc1)c1cccn1-c1cnn(O)c1 96282648 HCSVAUFBMGWAEP-UHFFFAOYSA-N 253.261 2.142 0 1 CEAF Cn1cnc(NC(=O)c2cccc(Oc3cccnc3)c2)n1 96939167 OXYPKCLVWYGKRK-UHFFFAOYSA-N 295.302 2.255 0 1 CEAF CCOC(=O)c1ccc2nc(-c3c[nH]ccc3=N)[nH]c2c1 587249118 HIXCVEZKMWPZIP-UHFFFAOYSA-N 282.303 2.214 0 1 CEAF C[C@H](Sc1ncccn1)c1nc2cc(=N)[nH]cc2[nH]1 586963520 LQWPCOCHLKIDBN-ZETCQYMHSA-N 272.337 2.014 0 1 CEAF O=C(O)/C=C\c1ccccc1-c1nc2ccnc(O)c2[nH]1 586881843 ZRNUIPDPVBRJSF-WAYWQWQTSA-N 281.271 2.428 0 1 CEAF CC[C@@]1(CC(=O)O)CC(=O)c2cc(C)cc(N)c2O1 587402986 BRGCQIGYGFAPAV-AWEZNQCLSA-N 263.293 2.166 0 1 CEAF N[C@H](c1ccsc1)c1nc2cc3nc(O)[nH]c3cc2[nH]1 587028156 WFVRFQUUTCCEHL-LLVKDONJSA-N 285.332 2.254 0 1 CEAF Nc1cccc(-c2cn(-c3ccc(C(=O)O)cc3)nn2)c1 81103457 QUTYHTJNCOKGDX-UHFFFAOYSA-N 280.287 2.215 0 1 CEAF COC(=O)[C@@H](c1ccc(OC)c(OC)c1)[C@@H]1CCCCN1 13747248 OEDRYWNFYNZHQY-WFASDCNBSA-N 293.363 2.103 0 1 CEAF NCCC[C@]1(C(=O)O)CCc2c(ncn2-c2ccccc2)C1 169306724 GBGNYJCWTUIJPT-KRWDZBQOSA-N 299.374 2.171 0 1 CEAF Nc1ccc2c(c1)NC(=O)Cn1c-2nc2ccccc21 1857589978 WALAKQJMSKCSMQ-UHFFFAOYSA-N 264.288 2.238 0 1 CEAF Cc1cc(NC(=O)NC(=O)c2ccccc2F)no1 91123 OAQMETJIRAGTQV-UHFFFAOYSA-N 263.228 2.084 0 3 CEAF C[C@@]1(C(=O)NC2CCCC2)CCC(=O)N1Cc1ccco1 427003 VELXWHLYQJYRSD-INIZCTEOSA-N 290.363 2.220 0 1 CEAF Nc1nc2c(-c3ccc(Br)[nH]3)nccc2[nH]1 28705347 HXTNPTPFEAVNON-UHFFFAOYSA-N 278.113 2.298 0 1 CEAF Nc1nc(-c2ccccc2)nc2nn(-c3ccccc3)nc12 104855936 GHNXIRIDANHELI-UHFFFAOYSA-N 288.314 2.460 0 1 CEAF CNc1cccc(-c2ncc(C)c3nc(NC)nn23)c1 28243845 GHXZLCFNTXLVMN-UHFFFAOYSA-N 268.324 2.183 0 1 CEAF COc1ccc2c(c1O)CC[C@@H]1[C@](C)(O)CC[C@H](O)[C@@]21C 2356651963 JENAOZFFOUZFKN-WTTBNOFXSA-N 292.375 2.127 0 1 CEAF COc1cc(C(C)=C[C@@H](C)CC(=O)O)oc(=O)c1C 2356709615 MPAYQRIVOSEDQH-MRVPVSSYSA-N 266.293 2.471 0 1 CEAF CC[C@H](C)CC(=O)CCCC[C@@H](O)C1=C(C)[C@@H](O)OC1=O 2356789899 DVWRMCXUGNGXJU-ZBINZKHDSA-N 298.379 2.105 0 1 CEAF CC1=Cc2ccc3c(c2CO1)O[C@H](C(C)(C)O)C3=O 2356849687 PLSQTUJEPJYODJ-AWEZNQCLSA-N 260.289 2.292 0 1 CEAF Cc1ccccc1-c1cc(NCCN2CCOCC2)ncn1 33362326 VUYUUAPSDDCIDX-UHFFFAOYSA-N 298.390 2.196 0 1 CEAF C[C@]1(C(=O)O)[C@@H]2C=C[C@H](C2)[C@@H]1C(=O)NCc1ccccc1 195434290 WGVKJVVFEYTDBY-WBOJAVRRSA-N 285.343 2.216 0 1 CEAF COc1c(O)cc(O)c([C@H](OC)C(C)C)c1OC 238769683 WFNRNVBWJGPMSH-LLVKDONJSA-N 256.298 2.459 0 1 CEAF CC1=C[C@@H]([C@H]2O[C@@H]3CCCN4CCC[C@H]4[C@H]3[C@@H]2C)OC1=O 238774718 ROFRWHNTTQEGIC-KLOLGFOXSA-N 291.391 2.136 0 1 CEAF O=S(=O)(/C=C\c1nc2cnccc2[nH]1)c1ccccc1 586924188 KPWDSAIPYUWVEF-CLFYSBASSA-N 285.328 2.403 0 1 CEAF Fc1ccc2c(c1)C[C@@H](c1nc3ncc[nH]c-3n1)O2 587174644 QRTXTFXBTVHTPF-JTQLQIEISA-N 256.240 2.120 0 1 CEAF Nc1cccc(C(=O)O)c1-c1nc2cc(F)cnc2[nH]1 587248411 PDRDJHPESJJKAG-UHFFFAOYSA-N 272.239 2.044 0 1 CEAF Cc1cc(F)c2[nH]c(C3(O)CCOCC3)nc2c1 586913880 RXWPUBXGZFTEJB-UHFFFAOYSA-N 250.273 2.008 0 1 CEAF N[C@@H](N=O)c1ccc2nc(-c3csc(O)n3)[nH]c2c1 587017495 LRAAGFITXSUANC-VIFPVBQESA-N 275.293 2.116 0 1 CEAF O[C@@H](c1nc2c(Cl)ccnc2[nH]1)C1CCOCC1 586912627 FEMOOXRNOLKFBZ-SNVBAGLBSA-N 267.716 2.071 0 1 CEAF Cc1cc(Cl)cc2nc(C3[C@H](C(=O)O)[C@H]3C(=O)O)[nH]c12 587971095 SMNAWPNJWACVJM-IUCAKERBSA-N 294.694 2.024 0 1 CEAF Cc1nc(N(C)C)ncc1-c1nc2ccc(C(=O)O)cc2[nH]1 587195419 UPCPMUYEHDDMKN-UHFFFAOYSA-N 297.318 2.093 0 1 CEAF Nc1ccc(F)c(Cc2nc3ccc(CO)cc3[nH]2)c1 587140605 DMDAMHOKBCBXFO-UHFFFAOYSA-N 271.295 2.367 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)-c1nc(Cl)ccc1C3 587369062 SMDWIDJWMUSNGN-UHFFFAOYSA-N 286.678 2.056 0 1 CEAF COC(=O)c1ccc2nc([C@H](O)c3cccc(O)c3)[nH]c2c1 586893193 USIGPMNTOMAXGD-CQSZACIVSA-N 298.298 2.137 0 1 CEAF COc1ccc2[nH]c(-c3cc(F)cnc3OC)nc2n1 587175571 FNQDUQAHDMXRNC-UHFFFAOYSA-N 274.255 2.176 0 1 CEAF Cc1ccc2c3c1N(CC31CC1)[C@@]21CC(=O)NC1(C)C 963729618 JTAYAYSWXZEKJU-KRWDZBQOSA-N 268.360 2.354 0 1 CEAF Cc1csc2[nH]c(=O)n(CCc3ccccc3)c(=O)c12 166862297 SYOKKRFHSHMBFO-UHFFFAOYSA-N 286.356 2.302 0 1 CEAF OCCCNc1ccnc(Nc2cccc(F)c2)n1 1772610089 KYHXNQXZYRRVLC-UHFFFAOYSA-N 262.288 2.154 0 1 CEAF CCCc1cn(CCCCCC(=O)OCC)nn1 1772615302 MMQYKMCVBCXHSK-UHFFFAOYSA-N 253.346 2.354 0 1 CEAF COc1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@]2(C)C1=O 4103749 WWVJXVPBFSAHRR-NFMUPSJXSA-N 283.327 2.397 0 1 CEAF CC1=CC(=O)N[P@](=O)(Oc2ccc(C)cc2)N1 102950776 ASVIYTBDPRIPFT-QGZVFWFLSA-N 252.210 2.105 0 1 CEAF O=C1Cc2ccc3c(c2O1)CCc1ccccc1C3=O 26468912 AMMUSGBZUXCBIC-UHFFFAOYSA-N 264.280 2.478 0 1 CEAF COc1ccc2c(c1)O[C@H](C)[C@@H](n1ccnc1)C2=O 27407484 CJFKUNZCKIDNLW-NOZJJQNGSA-N 258.277 2.097 0 1 CEAF C[C@]1(CO)CCC[C@]23CO[C@@H]4OCC(=CC[C@@H]12)[C@H]43 100779640 VNQZAZXRYYZGBO-ZQNQSHIBSA-N 250.338 2.104 0 1 CEAF endogenous,in-man O=C(COC(=O)[C@@H]1C[C@H]2C=C[C@@H]1C2)Nc1ccccc1 104185003 ZDWSJSVIFIVXPS-OUCADQQQSA-N 271.316 2.381 0 1 CEAF CC1=CC[C@H](O)[C@@H]2[C@H](C)C[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12 2356481264 JTCRDJVIUSZVFJ-RKSCENIJSA-N 250.338 2.147 0 1 CEAF Cc1c(O)cc(O)c2c1[C@H](C)[C@@H](C)O[C@H]2CC(=O)O 2356796124 MVYNCALKQXJGNE-HLEGCSNESA-N 266.293 2.444 0 1 CEAF C[C@H](CO)[C@]1(O)CC[C@]2(C)CCC[C@](C)(O)[C@@H]2C1 2356862075 UWRJCJGXGBHOLO-MRLBHPIUSA-N 256.386 2.087 0 1 CEAF OCCOc1ccc(/C=C2\SC(=S)N=C2O)cc1 71330590 PAQIDBKKPQJNSM-YFHOEESVSA-N 281.358 2.387 0 1 CEAF CC(=O)Nc1ccc(OC(=O)CCN2CCCCC2)cc1 72121475 YTDFOILZVXRPAD-UHFFFAOYSA-N 290.363 2.426 0 1 CEAF COC(=O)c1nc(C)n(-c2ccc(C(F)(F)F)cc2)n1 72181183 ZQWORPZCPMRKGU-UHFFFAOYSA-N 285.225 2.381 0 1 CEAF O=P1(c2ccc(C(F)(F)F)cc2)NCCCN1 1911581547 IDWVRILFECBAGC-UHFFFAOYSA-N 264.187 2.107 0 1 CEAF COc1ccc(C2=NN(C(C)C)C(=O)C2(C)C)cc1O 95555890 MQZWLOWOSDAWAW-UHFFFAOYSA-N 276.336 2.382 0 1 CEAF O=c1ccc(OCCCN2CCCC2)nn1-c1ccccc1 653899379 LLQLYJLFMRPDLS-UHFFFAOYSA-N 299.374 2.097 0 1 CEAF O=C(NCCc1nc2cccnc2[nH]1)OCc1ccccc1 587228293 NEOUUVUIWFIVDD-UHFFFAOYSA-N 296.330 2.427 0 1 CEAF Nc1cc2nc([C@@H]3CCCC(=O)CC3)[nH]c2cc1N 586883322 AXUUZSUSFPPJLX-MRVPVSSYSA-N 258.325 2.344 0 1 CEAF COc1cc2c3c(c1)OC1(CCC(=O)CC1)[C@@H](C2)C3=O 587447449 SCVMIPDYQRNKSC-LBPRGKRZSA-N 272.300 2.325 0 1 CEAF CCC(=O)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587446109 UCWWCKKJVPEFEJ-MEBBXXQBSA-N 260.289 2.180 0 1 CEAF Cn1nc(-c2nc3ccc(F)c(F)c3[nH]2)c(F)c1O 587156245 RIYZSCDWPHQXFZ-UHFFFAOYSA-N 268.198 2.086 0 1 CEAF N[C@@H](c1nc2c(F)cnc(Br)c2[nH]1)C1CC1 587256053 XQMMPDBNSDFZNA-ZCFIWIBFSA-N 285.120 2.269 0 1 CEAF Cc1cc(CCCOc2ccc([C@@H](N)N=O)cn2)on1 957756879 XNLHIEABCDYDCJ-ZDUSSCGKSA-N 276.296 2.113 0 1 CEAF CCCN(CC1CC1)c1nc(C)cc(NCCN(C)C)n1 1772575793 ZHHPPGBMJYGCHC-UHFFFAOYSA-N 291.443 2.385 0 1 CEAF CC(=O)Nc1cc2c(C3CCN(C)CC3)c[nH]c2cn1 13523607 MTYDZYJFTBKHCA-UHFFFAOYSA-N 272.352 2.331 0 1 CEAF CCCCCc1oc(=O)cc(OC)c1C(=O)OC 14502647 YJADFPIZQHEYNC-UHFFFAOYSA-N 254.282 2.168 0 1 CEAF COc1c(O)cc2c3c1-c1ccccc1[C@H](O)[C@H]3NCC2 14635270 QDXOCDFPAQQYKD-HOTGVXAUSA-N 283.327 2.302 0 1 CEAF endogenous,in-man Cc1nc(Cl)c2c(n1)N=C1CCCC(=O)[C@@H]1O2 169688683 PJKSHDRLWFSVGY-MRVPVSSYSA-N 251.673 2.025 0 1 CEAF Oc1ccc(-n2cc(-c3cc(O)ccc3O)nn2)cc1 1857614859 JRUAQNPCYKHMIB-UHFFFAOYSA-N 269.260 2.051 0 1 CEAF CC(=O)N[C@@]1(C)[C@H]2CC[C@]3(C)[C@@H](C2)C[C@H]1[C@H](C)N3C 1857651276 MPFSBKVSRCVJEO-AGQWEPENSA-N 264.413 2.410 0 1 CEAF CCOc1cc(OC)c(C[C@H](N)CC)cc1OC 29390730 IFHFZYCBFHDQCO-LLVKDONJSA-N 253.342 2.382 0 1 CEAF O=C(NC[C@H]1CCCO1)c1coc2nc3ccccc3nc12 263896 XRPRIPIXJWKMTR-SNVBAGLBSA-N 297.314 2.285 0 3 CEAF CN(C)C(=O)c1ccc(-c2nccc(-n3ccnc3)n2)cc1 4239407 UPMJUAFKKTVDIK-UHFFFAOYSA-N 293.330 2.031 0 1 CEAF O=C(/C=C1\CCc2ccc(F)cc21)N1CCOCC1 27329617 GMQNORSAXBLCMY-FMIVXFBMSA-N 261.296 2.014 0 1 CEAF CC(C)c1n[nH]cc1-c1ccnc(NC2CCNCC2)n1 64539047 JKOBDZOYRWHJIV-UHFFFAOYSA-N 286.383 2.154 0 1 CEAF CN1[C@H]2CC[C@@H]1CC(NC(=O)c1cc(Cl)ccc1O)C2 29397271 XSXQSGSDNDMRDU-YOGCLGLASA-N 294.782 2.401 0 1 CEAF CCOC(=O)Nc1cccc(O[C@@H](C)C2=NCCN2)c1C 27704165 ZNCZQVVDMCPVPO-NSHDSACASA-N 291.351 2.332 0 1 CEAF C[C@@H]1CCC[C@]2(C)C(=O)[C@H]([C@@H](O)C(=O)O)CC[C@]12C 2356750854 IAEQYZWSXCQPFB-SPSJUYOASA-N 268.353 2.244 0 1 CEAF COc1ccc(C2=NCCNc3c2c(C)nn3C)cc1 28094751 DZSOMXPQINTVJB-UHFFFAOYSA-N 270.336 2.000 0 1 CEAF COc1ccc([C@@H](O)c2coc(SC)n2)cc1 40874713 ZDBMSJYECURQRC-LLVKDONJSA-N 251.307 2.487 0 1 CEAF 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O[C@H]1CN([C@@H]2CCCC[C@H]2O)CC[C@H]1c1ccccc1 28234802 AEJPSRCZMAVQAQ-HZMVEIRTSA-N 275.392 2.140 0 1 CEAF Nc1nc2ccnc(-c3cccc(C(F)(F)F)c3)n2n1 28237022 CCHZDTZWWSYGIX-UHFFFAOYSA-N 279.225 2.392 0 1 CEAF CCO[C@]1(C)CC[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(C)=CC[C@@]21O 2356579311 XQRDLQSREIYMDZ-KHZCCAMJSA-N 294.391 2.450 0 1 CEAF O=C1NC(=O)[C@@]2(CCOc3c(-c4ccccc4)cccc32)N1 26479103 YOKWLJMQDFBYCL-KRWDZBQOSA-N 294.310 2.171 0 1 CEAF C[C@]1(O)CCC[C@@]2(C)CC[C@@H]([C@@](C)(O)CO)C[C@@H]12 2356827853 IQCWUMIWZFTOKX-MRLBHPIUSA-N 256.386 2.087 0 1 CEAF O=C(O)Cc1sc(Nc2ccccc2)nc1O 218251833 YVLSZYPOBWRBAK-UHFFFAOYSA-N 250.279 2.219 0 1 CEAF O=C(O)/C=C/C(=O)OCc1ccccc1Br 71342085 BHCCBUXZFJTJTK-AATRIKPKSA-N 285.093 2.133 0 1 CEAF COc1cccc(CN[C@]23O[C@@H]4[C@H]5[C@@H]2[C@H]2C[C@@H]5[C@@H]5[C@@H]2[C@@H]3[C@H]45)c1 195198638 BVSAGBIUPBGQAE-VPHKNSERSA-N 295.382 2.268 0 1 CEAF CNc1nc(Nc2cn(C)nc2C)ncc1C(F)(F)F 95581038 UTBRMMZZLJGOHJ-UHFFFAOYSA-N 286.261 2.323 0 1 CEAF 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2.369 0 1 CEAF CC1(C)OC[C@@H](C[C@H](O)COCc2ccccc2)O1 5841845 XVNMLTFHQJRHLY-UONOGXRCSA-N 266.337 2.106 0 1 CEAF Cc1ccnc([C@]23SCCN2C(=O)c2cccnc23)c1 5931463 XOXKGEWGZCGPAB-OAHLLOKOSA-N 283.356 2.189 0 1 CEAF NC(=O)c1ccc(-c2cc(F)c(O)c(C=O)c2)cc1 169699668 FWAQOPMZRJUPHC-UHFFFAOYSA-N 259.236 2.110 0 1 CEAF COc1ccc(Cl)c2c1C[C@@H](NC(C)=O)CC2 13781232 RPFAHIBMSGEDKM-VIFPVBQESA-N 253.729 2.342 0 1 CEAF Cc1cnc(NCc2ccncc2)nc1-c1cnn(C)c1 20637961 QCHJEHINZNQPFF-UHFFFAOYSA-N 280.335 2.193 0 1 CEAF CC(C)[C@]1(O)CC[C@]2(C)CCC[C@](C)(O)[C@H](O)[C@H]21 2356471684 VZFZTNQVDXDENW-NIFZNCRKSA-N 256.386 2.086 0 1 CEAF Cn1nc(-c2ccccc2)cc1[C@@H]1CN2CC[C@H]1C[C@H]2CO 2356834852 KFEOQDKWOCCOJH-HRCADAONSA-N 297.402 2.257 0 1 CEAF CCc1cc(=O)c2c(O)c(OC)c(OC)cc2o1 2356866957 VPRAAJXGMCHTFR-UHFFFAOYSA-N 250.250 2.078 0 1 CEAF Nc1nc(CCNc2ncnc3sccc23)cs1 32511792 DMAMMCNYGBVGLH-UHFFFAOYSA-N 277.378 2.385 0 1 CEAF O=P(O)(O)C(CC1CCCCCC1)P(=O)(O)O 31391122 FMNUNEUCOLPWMO-UHFFFAOYSA-N 286.201 2.028 0 1 CEAF in-vivo 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NCTNSBCKYATPMT-MCWZUMHDSA-N 271.364 2.500 0 1 CEAF CN(CCc1ccccc1)[C@H]1[C@@H]2[C@H]3C[C@H]4[C@@H]2C(=O)[C@@H]2[C@@H]4[C@H]3[C@@H]12 205438750 IDXFKHDXIHNWAI-ORSNQJTMSA-N 293.410 2.486 0 1 CEAF CCOC(=O)N1CCC(n2cc3[nH]cccc-3c2=O)CC1 1857617956 VSRDZVUMUUDKLH-UHFFFAOYSA-N 289.335 2.075 0 1 CEAF CN(C(=O)c1cccnc1)c1nnc(-c2ccccn2)s1 1348849 KLGVXHZSCSFOKP-UHFFFAOYSA-N 297.343 2.272 0 3 CEAF COC1(OC)c2ccccc2[C@@]2(O)c3ccccc3C(=O)[C@@H]12 1619737 XMAFWSHOTJIKIO-SJORKVTESA-N 296.322 2.194 0 1 CEAF C[C@]12CCC[C@H](O)[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]12)[C@](O)(CO)C3 2356356443 BMOGLKGVEPTWEO-QTTZJVNNSA-N 294.435 2.477 0 1 CEAF CC1(C)Cc2ccccc2C(NCCCC(=O)O)=N1 4008759 VRDRRGZWAMZFFT-UHFFFAOYSA-N 260.337 2.222 0 3 CEAF CCOc1ccc(-c2cc3[nH]c(=S)[nH]c(=O)n3n2)cc1 103288878 BNDIUXJLSXOUCS-UHFFFAOYSA-N 288.332 2.146 0 1 CEAF CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)N1CCCC1 26474680 CMEVCFPGMWISIU-YNEHKIRRSA-N 294.395 2.397 0 1 CEAF C[C@H](O)CC[C@H](C)C[C@H](C)CC[C@@H](O)CC(=O)O 2356474064 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NC[C@@H](Cc1ccc(Cl)cc1)c1nc2cnncc2[nH]1 587071155 WZZODYDOORABEG-SNVBAGLBSA-N 287.754 2.291 0 1 CEAF N=C(N)c1ccc2nc([C@@H]3COc4ccccc4O3)[nH]c2c1 586918925 UJWXZKYTRJBYRU-AWEZNQCLSA-N 294.314 2.359 0 1 CEAF Cc1cc2nc([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2cc1Cl 587970908 OLUDHODUNWTTBT-OWUUHHOZSA-N 294.694 2.024 0 1 CEAF COc1c(C)cc(O)n1-c1cnc(C)c(Br)n1 587942291 VHOBOLBBTONSCW-UHFFFAOYSA-N 298.140 2.361 0 1 CEAF CS(=O)(=O)/C=C/c1nc2cccc(Cl)c2[nH]1 586923211 GLVUKRGLHKJBQI-AATRIKPKSA-N 256.714 2.232 0 1 CEAF COc1ccc2sc(C(=O)N[C@@H](C)C(=O)O)cc2c1 1772576633 KKUXLLKZQPIAAA-ZETCQYMHSA-N 279.317 2.113 0 1 CEAF COc1ccccc1CNC(=O)Cn1cc2c(n1)CCCC2 5147167 UNCGGDWPSVMMCM-UHFFFAOYSA-N 299.374 2.087 0 3 CEAF CC1=C[C@H](O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C/C(=O)O 13303512 MWGXQVSTMXPXIW-SATFRXBFSA-N 266.337 2.042 0 1 CEAF endogenous,in-man O=C(Nc1cc[nH]n1)Nc1cccc2c1[C@H]1CCCN1C2=O 14945514 YJZMVKNIYBWAKD-LLVKDONJSA-N 297.318 2.344 0 1 CEAF CCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCO[C@H]1N2C 14947349 DSQSAHYPEXEBHJ-HIFRSBDPSA-N 276.336 2.249 0 1 CEAF NC(=O)Nc1cc2[nH]nc(-c3ccc(F)cc3)c2cn1 205444597 OUBVJOCSOWZJEL-UHFFFAOYSA-N 271.255 2.255 0 1 CEAF O=C1[C@H]2[C@@H]3[C@@H]4[C@@H]5C[C@H]([C@@H]1[C@@H]5C31SCCS1)[C@@H]24 105480711 DKZRKQXWLVZILP-VPBNCLOYSA-N 250.388 2.120 0 3 CEAF CCN1C(=O)CC[C@H]1C(=O)NCc1ccc(F)cc1Cl 58582690 BMIVDFLLDZWXLU-LBPRGKRZSA-N 298.745 2.106 0 1 CEAF COc1cc(OC)c2c(c1C=CC(C)(C)O)OC(=O)CC2 2356712002 JFVRVIBGOHYPLF-UHFFFAOYSA-N 292.331 2.340 0 1 CEAF CN1CCC2(CC1)O[C@@](C)(c1ccccc1)CC2=O 26281879 WZIBKGXIIAHOGG-OAHLLOKOSA-N 259.349 2.356 0 1 CEAF CCCc1cccc(N2C[C@@H](CNC(C)=O)OC2=O)c1 40631942 PNTVNCAYWOERJY-CQSZACIVSA-N 276.336 2.100 0 1 CEAF COc1cc(O)c2c(c1)C(=O)c1c(O)ccc(O)c1-2 238786035 PFJQETHGMVTXOO-UHFFFAOYSA-N 258.229 2.023 0 1 CEAF O=C1CCc2cc3nc(CCOCC4CC4)[nH]c3cc2N1 587783280 LXYUGYGVZNIAKJ-UHFFFAOYSA-N 285.347 2.417 0 1 CEAF O[C@H]1CC[C@@H](c2nc3cc4cn[nH]c4cc3[nH]2)CC1 586896422 LKGPRNBDRHRQJS-WAAGHKOSSA-N 256.309 2.458 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cc(C)nn1C)O2 587393129 YYOLYCJGDPDWSP-MRXNPFEDSA-N 285.347 2.500 0 1 CEAF Nc1ccnc2[nH]c(-c3csc4c3CCOC4)nc12 587032066 OUJPILAAZYJZAP-UHFFFAOYSA-N 272.333 2.341 0 1 CEAF C/C(Br)=C1\NC(=O)c2ccccc2N1 957560648 SXHUOHWQANCMCM-RMKNXTFCSA-N 253.099 2.426 0 1 CEAF C[C@@H](NC(=S)Nc1ccc(NN)nc1)C(C)(C)C 13600662 SMEYXUAGAIGLQH-MRVPVSSYSA-N 267.402 2.088 0 1 CEAF CCCNC(=O)[C@H]1Cc2c(sc3ccccc23)CN1 13833807 GWYSKADJFXQKRX-GFCCVEGCSA-N 274.389 2.442 0 1 CEAF CC(=O)OCC1=C[C@]2(CC=C(C)C)C(=O)O[C@@H]2C1 2356509259 JPFWXYHSHUIUDU-OCCSQVGLSA-N 250.294 2.148 0 1 CEAF COC(=O)[C@H]1[C@@H]2CC[C@@H](C[C@@H]1c1ccc(F)cc1)N2 100656782 HQXXRDHSJOKBAP-RFQIPJPRSA-N 263.312 2.223 0 1 CEAF C[C@@H](NC(C)(C)CO)[C@@H](O)c1cccc(Cl)c1 27656801 ODIFXHXFQRJRRL-BXKDBHETSA-N 257.761 2.122 0 1 CEAF CN1C(=O)[C@@H](Cc2c[nH]c3cc(Cl)ccc23)NC1=S 28526220 WCRUZPSKSRLVDR-LLVKDONJSA-N 293.779 2.079 0 1 CEAF CCc1cc2c(C3=NNC(=O)C3(C)C)ccc(CC)n2n1 43152814 KKXHYUOBTDGDQB-UHFFFAOYSA-N 284.363 2.319 0 1 CEAF CC(C)C[C@H](O)[P@](=O)(O)[C@H](N)Cc1ccccc1 40585195 ZVGVTYGWTRQMOG-QWHCGFSZSA-N 271.297 2.149 0 1 CEAF COc1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1OC 97907382 ZFHDMXAYBOAAIB-TXEJJXNPSA-N 289.331 2.383 0 1 CEAF CC1=C[C@H](O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)O 238768953 MWGXQVSTMXPXIW-VKNJAWFRSA-N 266.337 2.042 0 1 CEAF O=C1CCC(=O)N[C@@H](c2ccccc2)C/C=C\CCN1 95663483 UFFKJYGWERYMTM-FWWGQDLDSA-N 272.348 2.090 0 1 CEAF Oc1nc(O)c2ccc(-c3ccc(Cl)cc3O)nc2n1 587369273 XWYKLSVKYDWYLL-UHFFFAOYSA-N 289.678 2.462 0 1 CEAF COC(=O)[C@H](C)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587398739 HKYLHIYNCHODIF-BJOHPYRUSA-N 277.320 2.110 0 1 CEAF NC[C@H](Cc1ccc(Cl)cc1)c1nc2cnncc2[nH]1 587071151 WZZODYDOORABEG-JTQLQIEISA-N 287.754 2.291 0 1 CEAF c1ccc(OCc2cc(N3CCOCC3)no2)cc1 1857600374 JIAJJTPLTPOFGD-UHFFFAOYSA-N 260.293 2.090 0 1 CEAF O=C(O)CCC[C@@H]1N=CC2=C3[C@H]1CCCN3CCC2 1857762714 ASUSFTHYGAMOAU-STQMWFEESA-N 262.353 2.454 0 1 CEAF CN(C)S(=O)(=O)c1ccccc1-c1ccco1 1772583309 FIBJYEFNJLWZCL-UHFFFAOYSA-N 251.307 2.197 0 1 CEAF O=C1C[C@H](c2c[nH]c3ccc(C(F)(F)F)cc23)C(=O)N1 1772650869 NHDTXKVOQKKWPN-MRVPVSSYSA-N 282.221 2.317 0 1 CEAF c1ccc2c(NC[C@@H]3CCCO3)nc(-n3ccnc3)nc2c1 12360749 CBMSPFQWIFCZKC-LBPRGKRZSA-N 295.346 2.406 0 1 CEAF O=C(NCC1CCCC1)OCCCc1c[nH]cn1 13747088 XDVIYBXPLVQZEM-UHFFFAOYSA-N 251.330 2.259 0 1 CEAF c1ccc(Nc2cncc(N3C[C@@H]4C[C@H](C3)N4)c2)cc1 1857633778 YPROVAPWLFJEAL-GASCZTMLSA-N 266.348 2.376 0 1 CEAF CCSc1cc(C(=O)OC)c2n(c1=O)CCCC2 1860207 UOUQFAXYLYLTFG-UHFFFAOYSA-N 267.350 2.083 0 1 CEAF Nc1cccc(-c2cnc3cnc(-c4cn[nH]c4)cn23)c1 53276585 IZMRSQDIWPRDRS-UHFFFAOYSA-N 276.303 2.369 0 1 CEAF CC[C@@H]1Cc2c([nH]c3ccc(OC)cc23)[C@@H](C(=O)O)N1 28948170 XYWKVJOWOSIIEX-CLAHSXSESA-N 274.320 2.227 0 1 CEAF COC(=O)C=CC=C[C@@H](O)CC=CCCC[C@@H](C)O 2356562266 SJYBMSQTXHDPLR-KGLIPLIRSA-N 268.353 2.130 0 1 CEAF CC(C)[C@H]1C[C@H](O)c2coc3c2[C@@]1(O)C[C@@H](C)C3=O 2356587457 LNTIGFGUYZCRBJ-XEMYVYNMSA-N 264.321 2.399 0 1 CEAF CC(=O)CC[C@@H]1[C@@H]([C@@]2(CO)CCC(=O)O2)CC1(C)C 2356801810 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CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CC1COC1)O2 587413940 UISMVBCBZNYIPK-OAHLLOKOSA-N 261.321 2.338 0 1 CEAF C[C@@H]1C(=O)CC[C@H]1Cc1nc2cnc(C(F)(F)F)[nH]c-2n1 587963930 WDLMFJVXZXBWEY-BQBZGAKWSA-N 298.268 2.481 0 1 CEAF O=C(c1ncccn1)n1nc2cc1Oc1ccc(F)cc1-2 587874437 AQXHVCLWOOAVPE-UHFFFAOYSA-N 282.234 2.273 0 1 CEAF CCCC[C@@]1(CC)SC(NC(C)=O)=NN1C(C)=O 1857764579 NCWITWHOLPWJSG-GFCCVEGCSA-N 271.386 2.285 0 1 CEAF COc1cc(C(=O)N2CCCC2)nn1-c1ccccc1 169344139 LOZOFWKIAOCUCM-UHFFFAOYSA-N 271.320 2.117 0 1 CEAF O=c1cccc(-c2n[nH]c3cnc(-c4cccnc4)cc23)[nH]1 205247603 FJBZZYMOBCJBBY-UHFFFAOYSA-N 289.298 2.375 0 1 CEAF O=C1CCc2cc(CCCn3ccnc3)ccc2N1 595912 XGUXGXUZMSOISN-UHFFFAOYSA-N 255.321 2.401 0 1 CEAF FC(F)(F)c1ccnc(-n2cc(-c3ccncn3)cn2)n1 3833902 BUMWQLVERNRVTR-UHFFFAOYSA-N 292.224 2.138 0 1 CEAF Nc1ncc([S@](=O)c2cccc3cccnc23)s1 4634644 MEYRJIFCNQGYRY-SFHVURJKSA-N 275.358 2.440 0 1 CEAF CCCOc1c(C(=O)OCC)cnc2c(CC)cnn12 26491027 FEBSJLFPOOWKCE-UHFFFAOYSA-N 277.324 2.257 0 1 CEAF NC[C@@H]1C[C@]1(C(=O)NCc1ccccc1)c1ccccc1 29127664 WLIAMZZYIMPMEA-WMZOPIPTSA-N 280.371 2.219 0 1 CEAF CN(C)CCN[C@H]1c2ccccc2OCc2ncccc21 27876158 ROKHLFMOLSGZOU-QGZVFWFLSA-N 283.375 2.215 0 1 CEAF CC1=C(C(=O)OC(C)C)[C@H](c2ccco2)NC(=O)N1C 76217900 MRDSPCILMPBNJU-LBPRGKRZSA-N 278.308 2.201 0 1 CEAF COc1ccc([C@@H]([C@H](O)CN)N(C)c2ccccc2)cc1 40879775 IZYQNPOIOLPIRC-SJORKVTESA-N 286.375 2.192 0 1 CEAF O=C(O[C@@H]1C[C@@H]2CC[C@@H]1C2)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 195289576 AJWCRWFMCWDAOU-SRJSSNNKSA-N 276.332 2.241 0 1 CEAF COC(=O)C[C@H]1c2cccnc2C(=O)N1Cc1ccccc1 299852769 XHPMNISQWCVBRP-AWEZNQCLSA-N 296.326 2.342 0 1 CEAF N=c1[nH]ccc2nc(-c3ccc(Cl)nc3F)[nH]c12 587178095 PQZSOTBYSWFWQV-UHFFFAOYSA-N 263.663 2.225 0 1 CEAF Oc1nc(O)c2ccc(CCc3ccsc3)nc2n1 587562974 AGNNQDXYFCXUIS-UHFFFAOYSA-N 273.317 2.283 0 1 CEAF COc1ccc2nc([C@@H](O)c3cccc(O)c3)[nH]c2c1 586893687 VZXXYCDGYFNQOL-AWEZNQCLSA-N 270.288 2.359 0 1 CEAF Nc1ncc(Cl)nc1-c1nc2ccc(F)cc2[nH]1 587087326 OJZFZPHYKJUZNL-UHFFFAOYSA-N 263.663 2.395 0 1 CEAF CCCc1c(O)ccc2c1O[C@@](C)([C@H]1CO1)CC2=O 587483434 FNOWINDZBGXVGI-UKRRQHHQSA-N 262.305 2.467 0 1 CEAF CCOC(=O)Cc1ccc2nc([C@@H](N)C(C)C)[nH]c2c1 587258569 GPMFXKHBQNDYRG-AWEZNQCLSA-N 275.352 2.324 0 1 CEAF CCOC(=O)Cc1nc2c(F)c(F)c(F)c(F)c2[nH]1 587777750 WVBXKVBCOGTRRG-UHFFFAOYSA-N 276.189 2.225 0 1 CEAF CCCCCOc1ccccc1C(=O)CC(=O)C(=O)O 13531961 MDYNAILQUKQFLR-UHFFFAOYSA-N 278.304 2.482 0 1 CEAF c1coc(-c2noc(C[C@H]3CN4CCC3CC4)n2)c1 1857548788 WUUWSJZFVKQACQ-NSHDSACASA-N 259.309 2.214 0 1 CEAF Oc1ccc([C@H]2C[C@H](O)c3c(O)cc(O)cc3O2)cc1 968075 RPKUCYSGAXIESU-QWHCGFSZSA-N 274.272 2.361 0 1 CEAF endogenous,in-man CC(=O)O[C@H]1Sc2ccccc2C(=O)N2CCC[C@@H]12 1862205 LJQNRBKGTYXPRF-FZMZJTMJSA-N 277.345 2.286 0 1 CEAF CCOC(=O)C1=C(C)N=C(C)/C(=C(\O)OCC)C1 101627685 YFXJUIWJFZNYHD-ZRDIBKRKSA-N 253.298 2.494 0 1 CEAF COc1ccc2[nH]ccc2c1C(=O)N[C@H]1CN2CCC1CC2 27524221 HMOMXYPGOQVVIY-AWEZNQCLSA-N 299.374 2.001 0 1 CEAF [O-][n+]1onc2ccc(/C=C/c3ccc4nonc4c3)cc21 66252285 GYFBSAXRSFJRCH-OWOJBTEDSA-N 280.243 2.168 0 1 CEAF Cc1cc(Cc2cnc(N)nc2N)cc2c1OC(C)(C)C2 29568789 BIHUYFMOJNBLCA-UHFFFAOYSA-N 284.363 2.254 0 1 CEAF COc1ccccc1NCc1nc(-c2ccncc2)n[nH]1 219032850 YQQMTONPSVGVKP-UHFFFAOYSA-N 281.319 2.487 0 1 CEAF COC(=O)[C@H](c1cccc(F)c1)[C@H]1CCCCN1 42924224 GKVAYKZYNJEOFY-CHWSQXEVSA-N 251.301 2.224 0 1 CEAF CC1(C)CCC(=O)[C@H]2[C@@H]3C(=CC[C@H]21)CO[C@H]3OC=O 86032433 MIBOGOAYMHICPV-SAXRGWBVSA-N 264.321 2.084 0 1 CEAF in-man CC[C@@H](CO)NCCCOc1cccc(C)c1C 143085115 OWFVWIDIYKUDLZ-AWEZNQCLSA-N 251.370 2.433 0 1 CEAF O=C1CSC[C@@H](c2nc3cc(Cl)cc(F)c3[nH]2)N1 587044581 ZETVXFFQGDXEFQ-QMMMGPOBSA-N 285.731 2.260 0 1 CEAF C[C@@H]1COC(=O)[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587536519 VCEHSJWTPPRUJO-QGHHPUGFSA-N 286.327 2.462 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(O)c(CO)c1)O2 587403896 MXZFJUWUDHAIAV-INIZCTEOSA-N 299.326 2.482 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)([C@H](C)CC(=O)O)[C@@H](C2)C3=O 587447581 SSMIXBTXCAYZSJ-OGOZKOCGSA-N 290.315 2.312 0 1 CEAF COc1ccc2c(c1)CC[C@@](N)(c1nc3cccnc3[nH]1)C2 587246944 KLVFZTMVMGCGRL-KRWDZBQOSA-N 294.358 2.309 0 1 CEAF COc1ccc(-c2ccc3c(O)nc(O)nc3n2)c(N)c1C 587554653 MICFUKJATFQKMG-UHFFFAOYSA-N 298.302 2.002 0 1 CEAF COc1cc2c3c(c1)O[C@@]1(CCCn4cncc41)[C@@H](C2)C3=O 587434883 BQILHARDAJLSJM-SJCJKPOMSA-N 296.326 2.328 0 1 CEAF COC(=O)/C(C)=C/Cc1cc2ccc(O)cc2oc1=O 13337210 HGGHSLWURIOHDI-YCRREMRBSA-N 274.272 2.160 0 1 CEAF CCOC(=O)c1sc(-c2ccccn2)nc1O 169342568 MVHXDDPUVDJBML-UHFFFAOYSA-N 250.279 2.087 0 1 CEAF CCC1(CC=C2CCCCC2)C(=O)NC(=O)NC1=O 2015733 AVSLJNHOEKBNAF-UHFFFAOYSA-N 264.325 2.029 0 1 CEAF O=C1NC(=O)N(c2ccccc2)[C@H]1c1ccccc1 13679321 BDGMEPAZTWBSPP-ZDUSSCGKSA-N 252.273 2.484 0 1 CEAF COc1ccc2c(c1)OC[C@@]1(O)Cc3ccccc3O[C@H]21 1647789 ISSDKRHIMMFJIQ-SJORKVTESA-N 284.311 2.495 0 1 CEAF C1[C@@H]2[C@H]3[C@@H](NCC45C6C7C8C6C4C8C75)[C@H]4[C@H]5C[C@H]([C@@H]14)[C@H]2[C@@H]53 101699862 CHZUEGVOEFMIJH-ANWYYFTMSA-N 277.411 2.090 0 1 CEAF O=C1CC[C@@H](CCC(=O)OCc2ccccc2Cl)N1 27557599 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BTYCSAHKDXEZLW-UHFFFAOYSA-N 288.694 2.130 0 1 CEAF Cc1cnc2[nH]c(-c3cc(N)cc(C(=O)O)c3)nc2c1 587251458 HYYVVFNWLYXYRH-UHFFFAOYSA-N 268.276 2.214 0 1 CEAF N=c1cc[nH]cc1-c1nc2ccc(Br)nc2[nH]1 587249107 GZZNMMAQGFMEHJ-UHFFFAOYSA-N 290.124 2.195 0 1 CEAF C[C@@H](F)[C@@H](N)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587126005 UUMWOXNYDJFJDQ-ALFREKQPSA-N 273.214 2.242 0 1 CEAF COC[C@H](C)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444111 YHVLKTTVIQAYRB-DUZHOBMZSA-N 276.332 2.484 0 1 CEAF Clc1nc(I)nc2[nH]ccc12 95921480 YUCILCVRIIIBAO-UHFFFAOYSA-N 279.468 2.216 0 1 CEAF OCCCNc1nn2c(-c3cccc(F)c3)cnc2s1 117608004 ZOEHMSGFIIPOBW-UHFFFAOYSA-N 292.339 2.391 0 1 CEAF CCc1cc(NCc2cccnc2OC)c(=O)[nH]c1C 5847519 QHNARWCYVZEIPA-UHFFFAOYSA-N 273.336 2.261 0 1 CEAF Cc1nn(C)c2nc(-c3ccccc3OC(C)C)[nH]c(=O)c12 13755564 GNKQNWNFIFCRDE-UHFFFAOYSA-N 298.346 2.419 0 1 CEAF CCCC1CCN(C(=O)[C@](C)(O)C(F)(F)F)CC1 13804003 VHXXBZAIKAGAMA-NSHDSACASA-N 267.291 2.338 0 1 CEAF CO[C@@](C)(CO)c1ccc(C)cc1OC(=O)C(C)C 14588704 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VCEHSJWTPPRUJO-BMLIUANNSA-N 286.327 2.462 0 1 CEAF Cc1nc(N(C)C)ncc1-c1nc2cncc(C)c2[nH]1 587195616 YDJPTKMDFFXRNO-UHFFFAOYSA-N 268.324 2.098 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(C)nn1C)O2 587391075 KKNFCDPEPLZFBZ-AWEZNQCLSA-N 271.320 2.326 0 1 CEAF N=c1cc2nc(-c3cc(S)ccc3F)[nH]c2c[nH]1 587142534 DLCFAMPIAUAWDY-UHFFFAOYSA-N 260.297 2.465 0 1 CEAF NC(=O)c1cccc2nc(C3(c4ccc(O)cc4)CC3)[nH]c12 586899439 WVFXWPPKFCYZCC-UHFFFAOYSA-N 293.326 2.447 0 1 CEAF COc1nccc2nc(CC(C)(C)CC(=O)O)[nH]c12 587956374 YYOZRZVYCUHAIQ-UHFFFAOYSA-N 263.297 2.010 0 1 CEAF Cc1ccnc2c1CCN[C@]2(C)c1c(C)noc1C 963071396 RREACFALGDHRHL-OAHLLOKOSA-N 257.337 2.404 0 1 CEAF NC(=O)c1cnc2[nH]ccc2c1N[C@@H]1C[C@H]2CC[C@@H]1C2 168208276 CSAPHEIHSQPMAC-YGOYTEALSA-N 270.336 2.262 0 1 CEAF O=C(OC[C@H]1C[C@H]2C(=O)CCC[C@H]2O1)c1ccccc1 5922628 MWKFDNJGHWIIIQ-VNHYZAJKSA-N 274.316 2.370 0 1 CEAF CN1CCN(Cc2cccc3ccccc23)[C@@H](CCO)C1 169310663 DLOJQTQMAIRJHD-KRWDZBQOSA-N 284.403 2.338 0 1 CEAF COC(=O)c1cc(-c2ccccc2OC)c(=O)n2c1CCC2 203461222 IRNMFGCNJPFYNM-UHFFFAOYSA-N 299.326 2.257 0 3 CEAF CC1=C2C[C@@H]([C@@](C)(O)CO)CC[C@]2(C)[C@@H](O)CC1 207301955 XPNTZHDXQQJTAF-MXAVVETBSA-N 254.370 2.007 0 1 CEAF O=C(Cc1cccs1)OCC(=O)c1ccco1 3237292 QZVGTNFFWWXGID-UHFFFAOYSA-N 250.275 2.310 0 3 CEAF CN1[C@H]2CC[C@@H]1CC(OC(=O)Cc1ccccc1)C2 3638962 DCINQANYMBYYCH-YIONKMFJSA-N 259.349 2.398 0 1 CEAF CCS(=O)(=O)Nc1cccc2c1CC[C@H]2c1ncc[nH]1 29046494 VHKRHCDBRNOWND-GFCCVEGCSA-N 291.376 2.249 0 1 CEAF CC1=C(C(=O)N2[C@@H](C)CC[C@@H]2C)SC2=NCCN21 27706654 UDVZRLDMZXGRNO-IUCAKERBSA-N 265.382 2.036 0 1 CEAF CCN1CC[C@@H]2COC(=O)N2c2cc(F)ccc2C1 2356758786 HNJNIPOBPMSQPD-GFCCVEGCSA-N 264.300 2.377 0 1 CEAF O=[S@@](Cc1ccccc1)c1nnc(-c2ccccn2)o1 26646411 LULNHCNTQCLIFT-HXUWFJFHSA-N 285.328 2.439 0 1 CEAF CCNC(=O)[C@@]1(C)CCN(C(=O)c2cc(F)ccc2C)C1 61902627 SDGJCKHIOPLEPE-INIZCTEOSA-N 292.354 2.122 0 3 CEAF CC(C)(C)C1=C(C(=O)O)N2C(=O)/C(=C/c3ccco3)[C@H]2O1 137552789 LEMWXXAUUWTDNM-FNOHHLHBSA-N 289.287 2.204 0 1 CEAF OCCCCNc1cncc(Oc2ccccc2)n1 82068614 UEQAFYGYMVBZNV-UHFFFAOYSA-N 259.309 2.453 0 1 CEAF O=c1c(-c2ccc(O)cc2)c(O)oc2c(O)cc(O)cc12 238765521 MWDZOUNAPSSOEL-UHFFFAOYSA-N 286.239 2.282 0 1 CEAF C=CS(=O)(=O)NCC1(c2ccccc2C)CC1 621485765 KMRAASZXHSDRSX-UHFFFAOYSA-N 251.351 2.090 0 1 CEAF Cn1cc(-c2cnc3ccnc(NC(=O)C4CC4)c3c2)cn1 473097922 DKGURTDPIVEQCW-UHFFFAOYSA-N 293.330 2.379 0 1 CEAF O=c1onc2n1-c1ccccc1S[C@@]2(O)c1ccccc1 653887944 DAEFTCQAVLRMJN-HNNXBMFYSA-N 298.323 2.125 0 1 CEAF Oc1nc(O)c2ccc(-c3ccccc3S)nc2n1 587564087 ZAXQNPRUUFDGIO-UHFFFAOYSA-N 271.301 2.392 0 1 CEAF CC[C@@H](Oc1ccccc1F)c1nc2c[nH]c(=N)[nH]c-2n1 587155945 OWDQDQJCRXXISX-SNVBAGLBSA-N 287.298 2.386 0 1 CEAF CC(C)(CC(=O)O)Cc1nc2ccc(C(=O)O)cc2[nH]1 587956404 ZPEWUHQTSGDILG-UHFFFAOYSA-N 276.292 2.305 0 1 CEAF CCOC(=O)[C@@H]1C[C@@H]1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587400559 QVZCYYKKULAOIF-RBZYPMLTSA-N 289.331 2.110 0 1 CEAF COCC(=O)Cc1nc2cc(Cl)c(F)cc2[nH]1 587562649 BDDHHPQAJMMSCJ-UHFFFAOYSA-N 256.664 2.113 0 1 CEAF Cc1nc(N(C)C)ncc1-c1nc2cccc(C(=O)O)c2[nH]1 587194298 CGVJXGSSCJBMCK-UHFFFAOYSA-N 297.318 2.093 0 1 CEAF Nc1ncc(Cl)nc1-c1nc2cc3cn[nH]c3cc2[nH]1 587087331 OONMLLBKTQNBKI-UHFFFAOYSA-N 285.698 2.132 0 1 CEAF CCOC(=O)C(=O)[C@@H]1CCc2c1nc1cccc3c1c2CC3 587211083 BTYIXSCBIBDUOP-CYBMUJFWSA-N 295.338 2.495 0 1 CEAF N[C@H](CCn1nc(C2CC2)cc1C(F)(F)F)N=O 957619750 MFNXFOGNZWPNAW-VIFPVBQESA-N 262.235 2.221 0 1 CEAF Nc1ccc(-c2cc(=O)c3c(N)ccc(O)c3o2)cc1 13652200 JITLGLXUVZBREG-UHFFFAOYSA-N 268.272 2.330 0 1 CEAF c1cc2c(N3CCOCC3)nc3ccsc3n2c1 13755929 MQRSAESBFCOHPH-UHFFFAOYSA-N 259.334 2.386 0 1 CEAF NCCC[C@H](Cc1cn([C@H]2C[C@H]3CC[C@H]2C3)cn1)C(=O)O 204885350 MSFPTFZXHMPOFF-XPCVCDNBSA-N 291.395 2.226 0 1 CEAF CC(C)(C)n1nc(-c2ccc3cc[nH]c3c2)c(C(N)=O)c1N 1857576862 GIJLHVJEPFISBB-UHFFFAOYSA-N 297.362 2.468 0 1 CEAF CCCOc1ccccc1C(=O)N[C@H]1CN2CCC1CC2 1536830 ICJNSKXWIYJRPS-HNNXBMFYSA-N 288.391 2.299 0 1 CEAF CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccccc2)C1=O 2016211 CTHXOJIKZUVJHO-CQSZACIVSA-N 294.310 2.021 0 1 CEAF CN(C=Cc1ccccc1)C(=O)[C@H](O)[C@H](O)c1ccccc1 2356408599 KMMGNCUVKOHPKA-IAGOWNOFSA-N 297.354 2.210 0 1 CEAF C[C@H]1CN2CC[C@@]3(CNC(=O)O3)C[C@H]2c2ccccc21 29220964 QGDIKALRZZGKJW-PJODQICGSA-N 272.348 2.419 0 1 CEAF O=C(O)c1cc2c(s1)C[C@@H](Cn1ccnc1)CC2 28262959 ADUDMJXJANHGCU-VIFPVBQESA-N 262.334 2.448 0 1 CEAF CN1[C@@H](Cc2ccccc2)[C@H](O)C[C@H]1CCCCC(=O)O 2356788278 BZVWIWXADKMNCO-OWCLPIDISA-N 291.391 2.308 0 1 CEAF Oc1ccc([C@H]2[C@@H](O)C[C@@H](O)[C@H]2c2ccc(O)cc2)cc1 2356791640 IUODUUMROXHVEF-WNKDZCFJSA-N 286.327 2.091 0 1 CEAF CCOCCOC(=O)C(C(F)(F)F)C(F)(F)F 3188877 NUJZLXSZZFNFJM-UHFFFAOYSA-N 268.153 2.307 0 1 CEAF biogenic CC/C(=C/c1ccccc1OC[C@@H](O)CNC(C)C)CO 40466424 NSELJLYSHRXTMA-MBSJSRAVSA-N 293.407 2.210 0 1 CEAF O=C(O)c1ccc(-c2ccn(C(F)F)c(=O)c2)cc1O 45284595 DBUKLJHVMCKPSH-UHFFFAOYSA-N 281.214 2.314 0 1 CEAF CC(C)[C@]1(O)CC[C@@]2(C)CCC[C@](C)(O)[C@H](O)[C@H]21 139481165 VZFZTNQVDXDENW-ARILJUKYSA-N 256.386 2.086 0 1 CEAF NC(=O)c1ccc2c(c1)N=C(c1cccnc1)N(C1CC1)C2 49709566 WTISPXILBQJHIU-UHFFFAOYSA-N 292.342 2.237 0 1 CEAF CO[C@]12C[C@@H]3CCC[C@H](C)[C@@]3(C)[C@@H](O)C1=C(C)C(=O)O2 257558388 UTOHVMLCPJSXEB-GCBQJEFOSA-N 280.364 2.410 0 1 CEAF endogenous,in-man CC(=O)Nc1ccccc1-c1ccc2c(O)nc(O)nc2n1 587552846 CWUKLYMCXISBRH-UHFFFAOYSA-N 296.286 2.061 0 1 CEAF O=C(N1CCOCC1)n1nc2cc1Oc1ccc(F)cc1-2 587876685 VRWOSBRFOOTZNP-UHFFFAOYSA-N 289.266 2.095 0 1 CEAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)OC[C@H]1C 587481275 BDJPTQICVDUXRB-JDNHERCYSA-N 290.315 2.242 0 1 CEAF CC(C)(CC(=O)O)Cc1nc2ccc([C@H](N)N=O)cc2[nH]1 587956125 VGPYJVXUOWSQJZ-CYBMUJFWSA-N 290.323 2.330 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)[C@H]2C=C[C@H]1C[C@@H]2C(=O)O 587404421 PZDHAKFKRJLQNY-RVOMIOKESA-N 299.326 2.188 0 1 CEAF Cc1ccc2c(ccc3nc(C[C@H]4COCCO4)[nH]c32)n1 586910565 RCZXUZJAIVEYCN-NSHDSACASA-N 283.331 2.377 0 1 CEAF COc1ccc(C=O)cc1-c1nc2ccc(C(=N)N)cc2[nH]1 587788207 ZOYVJVYHDJBFST-UHFFFAOYSA-N 294.314 2.335 0 1 CEAF CC[C@@]1(C)C[C@@H]1c1nc2cccc(S(N)(=O)=O)c2[nH]1 586888434 JFDWPKHBNYBOFH-OQPBUACISA-N 279.365 2.114 0 1 CEAF C[C@@]1(c2ccc(F)nc2)NCCc2ccc(O)cc21 963343394 VJJJFCNNBSDBLO-HNNXBMFYSA-N 258.296 2.336 0 1 CEAF CCC[C@@H](CCO)Nc1nc(N)nc2cccc(C)c12 205022050 RCAWORNTZZBUQQ-NSHDSACASA-N 274.368 2.483 0 1 CEAF Cn1cc(C(=O)c2ccn(CC(=O)O)c2)c2ccccc21 13493083 AGXQDAONOJAPMC-UHFFFAOYSA-N 282.299 2.295 0 1 CEAF O=C(O)Cn1ccc(C(=O)c2cccc(Cl)c2)c1 13493088 ZCGLDOYXTPFAKP-UHFFFAOYSA-N 263.680 2.457 0 1 CEAF N[C@H]1CCCN(c2cccc(-c3cnc4ccccn34)n2)C1 29045855 HPHFLWOBCIXIGR-ZDUSSCGKSA-N 293.374 2.324 0 1 CEAF CC1=C2C[C@@H]3C(C)(C)CC[C@H](O)[C@]3(C)C[C@]2(O)OC1=O 2356508444 XCZOLMSEKNEVSJ-KOZAUXTDSA-N 280.364 2.146 0 1 CEAF COc1ccc2nc(C)cc(-n3cc(CN(C)C)nn3)c2c1 64485545 NGEICRJIYMBXOF-UHFFFAOYSA-N 297.362 2.194 0 1 CEAF O=C(O)c1cccc2cc(OCP(=O)(O)O)ccc12 28391461 YQUNLTQIDSWEGZ-UHFFFAOYSA-N 282.188 2.052 0 1 CEAF Nc1nc(N)c2c(n1)CCc1cc(Br)ccc1-2 45201681 WAIHJRHXIDWTNK-UHFFFAOYSA-N 291.152 2.169 0 1 CEAF Cc1nc2cnc3[nH]ccc3c2n1C1CCNCC1 95577907 XTQACRIFOIASKV-UHFFFAOYSA-N 255.325 2.146 0 1 CEAF in-vitro Oc1nc(=S)[nH]c2c(-c3ccc(F)cc3)cnn12 96922736 XTTPYAQTALOJAP-UHFFFAOYSA-N 262.269 2.299 0 1 CEAF CCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1 95575775 ZDKWIWBHZBARRN-LBPRGKRZSA-N 259.309 2.040 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(Cc1cnccn1)O2 587394049 PWNQHFUVPMOQOS-INIZCTEOSA-N 283.331 2.334 0 1 CEAF Oc1nc(O)c2nc(/C=C/c3ccc(F)cc3F)[nH]c2n1 587151590 SVLOOOXGMBTYIJ-DUXPYHPUSA-N 290.229 2.213 0 1 CEAF COc1cc2nc(/C=C\S(C)(=O)=O)[nH]c2cc1Cl 586922861 DADJBVMHRSRCAR-ARJAWSKDSA-N 286.740 2.240 0 1 CEAF COC(=O)C[C@H](C)[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587397878 BZBRNQUWRMSEPK-TVQRCGJNSA-N 277.320 2.110 0 1 CEAF COc1cccc(CCc2nc3cnncc3[nH]2)c1 587930562 IBIPWEUERJGIFY-UHFFFAOYSA-N 254.293 2.147 0 1 CEAF Nc1ncnc2[nH]c(COC34CC5CC(CC(C5)C3)C4)nc12 587949884 DZADKGHXRPBIID-UHFFFAOYSA-N 299.378 2.421 0 1 CEAF Nc1nonc1[C@@H](N=O)Nc1ccc(F)c(Cl)c1 957636629 LRYKRJKFHWSBIR-SECBINFHSA-N 271.639 2.321 0 1 CEAF CC(=O)Nc1ccc(C(=O)N2CCCC2)c(F)c1 1857568193 SHANKKCPCVXOGK-UHFFFAOYSA-N 250.273 2.020 0 1 CEAF O=C1[C@@H]2CCCN2[C@@H](c2ccco2)N1c1nccs1 11757889 HYIFXSJIOTYFFI-GXSJLCMTSA-N 275.333 2.246 0 1 CEAF CCCc1ccc(C(=O)N[C@H]2CN3CCC2CC3)cc1 13608957 RIGBIHJVQZWVOB-INIZCTEOSA-N 272.392 2.463 0 1 CEAF S=C(NCCCc1c[nH]cn1)NCCc1ccccc1 13741798 GJVPZYSAFNDWER-UHFFFAOYSA-N 288.420 2.049 0 1 CEAF CCN1C(=O)N[C@@H](Cc2c[nH]c3c(Cl)cccc23)C1=O 13983466 MQMQQCFCEQWAKY-NSHDSACASA-N 291.738 2.304 0 1 CEAF CCN(CC)CC(=O)Nc1cc(OC)ccc1C 152239596 PJFVXHMFFVPRJG-UHFFFAOYSA-N 250.342 2.284 0 1 CEAF C[C@H]1Cc2cc(N(C)C)ccc2-c2cc(=O)c(C(=O)O)cn21 1857653072 LMNFEINUDWTACX-JTQLQIEISA-N 298.342 2.397 0 1 CEAF Nc1nc2ccccc2n1C(=O)NCc1ccccc1 3128 DIVMYJFDOSCIEC-UHFFFAOYSA-N 266.304 2.376 0 1 CEAF O[C@@H]1O[C@H](c2ccc[nH]2)C(F)(F)C(F)(F)C1(F)F 1654478 MWHKDGHGGMZVKU-PHDIDXHHSA-N 275.148 2.310 0 1 CEAF CNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1 103242183 JUUYWFQCWXBEPH-TXEJJXNPSA-N 299.378 2.296 0 1 CEAF O=C(COc1ccccc1)OCn1oc(=O)c2ccccc21 28229349 IOGMSXGSRNEVLQ-UHFFFAOYSA-N 299.282 2.174 0 1 CEAF Nc1ncc(-c2ccccc2)nc1N1CCC(C(=O)O)CC1 64448990 GIKALQCSWXBJIR-UHFFFAOYSA-N 298.346 2.027 0 1 CEAF CC1=C[C@]2(C[C@@H]1O)[C@H](C)CC[C@@H]1[C@@H](C)C(=O)O[C@H]12 2356537585 YFEHCRSOHCIZLB-LREAXHOUSA-N 250.338 2.291 0 1 CEAF CC(C)(O)[C@H]1CC[C@@](C)(c2ccc(C(=O)O)cc2O)O1 2356717394 QIBHUHQNTPBVNF-DOMZBBRYSA-N 280.320 2.256 0 1 CEAF COC1=C2C=CC=C[C@@H]2N(C)C2=C1C[C@H](C(C)(C)O)O2 2356867512 WSJZEISMRSJYBX-QWHCGFSZSA-N 275.348 2.098 0 1 CEAF CO/C=C(/C(=O)OC)[C@H](C)[C@@H](O)/C=C/c1ccccc1 34073624 REMSURQDUDTWHG-QRKSDAOCSA-N 276.332 2.400 0 1 CEAF COc1cccc(C(N)=O)c1NC(=O)c1ccc(C)cc1 146045132 TXHKKBFKZMOWOW-UHFFFAOYSA-N 284.315 2.355 0 1 CEAF CCCN1Cc2n[nH]c(=O)c3cccc4[nH]c(c2c43)C1 146631806 NEYMAYFFQNJMGK-UHFFFAOYSA-N 268.320 2.130 0 1 CEAF COC(=O)[C@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1cccnc1 261178383 VLOHMAQWBNIHQH-WRTRCAEFSA-N 284.359 2.121 0 1 CEAF NC(=O)c1sc2cncc(-c3ccoc3)c2c1N 621431215 HYGVVCNMLROUDV-UHFFFAOYSA-N 259.290 2.237 0 1 CEAF N[C@H]1CC[C@@H]1c1nc2c(F)cnc(Br)c2[nH]1 587246138 DQBJVPLANRZQSN-NJGYIYPDSA-N 285.120 2.064 0 1 CEAF Cn1nc(C(F)(F)F)cc1-c1nc2cc(N)c(N)cc2[nH]1 587116746 CRDGUNVDVZKXSY-UHFFFAOYSA-N 296.256 2.147 0 1 CEAF Cc1sc2c(c1C)C(=O)N/C(=C/SCCN)N2 958054859 PUBJHQDUPMOWJT-YVMONPNESA-N 269.395 2.011 0 1 CEAF Cc1cc(C(F)(F)F)nn1[C@@H](C)C[C@@H](N)N=O 957627747 UXACOBLZZHQTAT-XPUUQOCRSA-N 250.224 2.213 0 1 CEAF CCc1cc(NCc2ccccc2N)c(=O)[nH]c1C 5847485 XLFWYAGBTJTTQN-UHFFFAOYSA-N 257.337 2.440 0 1 CEAF CN(CCc1ccccc1)[C@@H]1[C@@H]2[C@@H]3C(=O)[C@H]4[C@@H]1[C@H]1C[C@@H]4[C@H]3[C@@H]12 169300494 IDXFKHDXIHNWAI-LKNYKIILSA-N 293.410 2.486 0 1 CEAF N#CN1CC[C@H](NC(=O)c2nc(-c3ccccc3)cs2)C1 1857564307 IKWTYCKYUFAZEW-LBPRGKRZSA-N 298.371 2.095 0 1 CEAF CN1OCC(=O)N(c2ccc(C(C)(C)C)cc2)C1=S 3158 ONIKUIOIIJYBGQ-UHFFFAOYSA-N 278.377 2.479 0 1 CEAF CCOc1cc(CCN)cc(OCC)c1OCC 27759889 ZIZQSXJSBRQJEB-UHFFFAOYSA-N 253.342 2.384 0 1 CEAF O=C1CN2Cc3cc(OCc4ccccc4)ccc3N=C2N1 26257094 UMOKKMDYKKZYDC-UHFFFAOYSA-N 293.326 2.199 0 1 CEAF CC1=CC[C@H]2[C@H](C)CC[C@H]3[C@@H](C)C(=O)O[C@@]23[C@H]1O 34541924 WHRODWCLNVCIKX-MBICNOSFSA-N 250.338 2.291 0 1 CEAF O=C(NCCCO)c1cnc2ccccc2c1Cl 40865661 CMTXNDRTCHVEIT-UHFFFAOYSA-N 264.712 2.000 0 1 CEAF CN1CCN(c2ncnc3ccc(Cl)cc23)CC1 40953777 IIGDHOUWRVIBBY-UHFFFAOYSA-N 262.744 2.035 0 1 CEAF Oc1cccc(C(c2cccc(O)c2)n2cncn2)c1 40848107 JDFNVSHSQREWPL-UHFFFAOYSA-N 267.288 2.327 0 1 CEAF O=COc1ccc([C@H](OC=O)c2ccccc2)cc1 40875320 ILOXGALZWPBIMK-OAHLLOKOSA-N 256.257 2.484 0 1 CEAF COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@H]1c1ccccc1)[S@]2=O 40587729 AUZHDTDROMEYNY-AJWVQSQLSA-N 278.373 2.243 0 1 CEAF COc1cc2c(cc1O)[C@H](C1CC1)N(C(C)=O)CC2 40894547 KAKBKLQYMIQTGK-HNNXBMFYSA-N 261.321 2.257 0 1 CEAF COC(=O)CCc1oc(CCC(=O)OC)c(C)c1C 238733243 IVEHSMQTZJWAFX-UHFFFAOYSA-N 268.309 2.108 0 1 CEAF COC(=O)[C@@H]1CC[C@]2(CC(=O)c3cc(C)cc(N)c3O2)C1 587400869 TVVFPOMYYONDLL-QLJPJBMISA-N 289.331 2.254 0 1 CEAF CNC(=O)[C@@H]1C[C@H]1c1nc2ccc(Cl)c(C)c2[nH]1 587233738 ABQIGXGLZOEYGL-HTQZYQBOSA-N 263.728 2.374 0 1 CEAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1C1COC1 587619395 XOZMTXLYXWFYOX-YOEHRIQHSA-N 298.294 2.369 0 1 CEAF COC(=O)[C@H]1C[C@H]1c1ccc(-c2nc3ncc[nH]c-3n2)cc1 587784450 HCYKRGADJFOABL-RYUDHWBXSA-N 294.314 2.248 0 1 CEAF C[C@H]1COC(=O)[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587536518 VCEHSJWTPPRUJO-DYZYQPBXSA-N 286.327 2.462 0 1 CEAF Nc1cc(F)c(-c2nc3cc4c(cc3[nH]2)OCO4)cc1N 587136508 GCBRNWJESHADGZ-UHFFFAOYSA-N 286.266 2.262 0 1 CEAF COC(=O)C[C@]1(C(C)(C)C)NCCc2ccc(O)cc21 963329402 NTUCMKDMGJUAJB-INIZCTEOSA-N 277.364 2.342 0 1 CEAF CC1=C[C@H]2O[C@]3(CO)CC(=O)C[C@@]3(C)[C@@]2(C)CC1 14854747 JJBMWLFFOIHRLZ-QPSCCSFWSA-N 250.338 2.232 0 1 CEAF endogenous,in-man COc1ccc2c(c1)C[C@@H](C)n1cc(C(=O)O)c(=O)cc1-2 1857765940 PHCCTFMIZCTFHP-SECBINFHSA-N 285.299 2.339 0 1 CEAF O=C(O)CCCCCCn1cc(-c2cccnc2)nn1 1254094328 SHCLAVBRCRRPBR-UHFFFAOYSA-N 274.324 2.375 0 1 CEAF O=C(O)Cc1cc2c(c(C(=O)c3ccccc3)c1)OCC2 26395018 JJRRTNPJQJADJX-UHFFFAOYSA-N 282.295 2.480 0 1 CEAF O=C(c1ccccc1)N1CC[C@H](Nc2nccs2)O1 1636396 MEGHUDUHIQGNHO-LLVKDONJSA-N 275.333 2.359 0 1 CEAF COC1=C2CC[C@]2([C@@H]2CC(C)(C)CC2=O)COC1=O 2356380858 SQAJBLLKNJJZBA-BMIGLBTASA-N 264.321 2.229 0 1 CEAF CC(=CCC[C@H](C)C(=O)O)[C@@H]1CC[C@](C)(O)[C@@H](O)C1 2356433199 AOEJTISCDPEQDI-XFMPKHEZSA-N 270.369 2.346 0 1 CEAF CCOc1c(S)cnn(C2CCCCC2)c1=O 100433053 NBSGUEKTWNOSHZ-UHFFFAOYSA-N 254.355 2.436 0 1 CEAF C[C@H]1C(=O)NC2=Nc3sc4c(c3CN21)C[C@H](C)CC4 27209862 JGXXZYLPJOBAIL-SFYZADRCSA-N 275.377 2.194 0 1 CEAF C[C@H](CCC=C(CO)CO)[C@@H]1C=C[C@@](C)(O)CC1 2356838064 LPTHZECLXVTTRV-BPLDGKMQSA-N 254.370 2.031 0 1 CEAF Cc1cc(Nc2ccc(Cl)cc2)n2nc(CN)nc2n1 73315286 NZXLJKLNILDXHB-UHFFFAOYSA-N 288.742 2.288 0 1 CEAF Cc1ccccc1N1CCn2c1nnc(-c1ccco1)c2=O 72114910 AIPVJDPHDCYHQM-UHFFFAOYSA-N 294.314 2.358 0 1 CEAF O=C(CCc1cc2ccccc2[nH]1)N[C@H]1CCSC1=O 72105542 IXDMGXAOUDSJSQ-ZDUSSCGKSA-N 288.372 2.249 0 1 CEAF O[C@H](COCc1ccccn1)CN1CCc2ccccc2C1 220894120 YSGGELQGLZVDRW-SFHVURJKSA-N 298.386 2.017 0 1 CEAF CCN1C(=O)CC[C@H]1C(=O)NCc1c(C)cccc1Cl 95565492 BREZEOYXHXJAJA-ZDUSSCGKSA-N 294.782 2.276 0 1 CEAF Oc1nncc2[nH]c(-c3ccc(Br)o3)nc12 587006249 GAUJZIHNMAMASB-UHFFFAOYSA-N 281.069 2.081 0 1 CEAF CC(C)[C@@H](c1nc2ccc(S(=O)(=O)O)cc2[nH]1)N(C)C 587198745 MTJDHDXXRFUYSE-LBPRGKRZSA-N 297.380 2.068 0 1 CEAF Cc1ccc([C@@H](C)[C@H](O)c2nc3cnncc3[nH]2)cc1 586886083 DRQARJJWIYMKHT-YGRLFVJLSA-N 268.320 2.498 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(O)n[nH]c1C)O2 587395684 FPCZSYUHMVEUHE-NSHDSACASA-N 273.292 2.021 0 1 CEAF O=C1O/C(=C/c2nc3cncnc3[nH]2)c2ccccc21 586906564 NZVPTAVXONGJEP-VZUCSPMQSA-N 264.244 2.021 0 1 CEAF COC(=O)c1ccnc2[nH]c(-c3ccc(F)c(N)c3)nc12 587139703 QVBCQNNTZQBDPW-UHFFFAOYSA-N 286.266 2.133 0 1 CEAF Cc1cc(Br)c2[nH]c(CC(=O)N(C)C)nc2c1 587197012 GMDQBBROCTTZLH-UHFFFAOYSA-N 296.168 2.265 0 1 CEAF CC(=O)NCc1cc(Cl)ccc1-n1c(C)nnc1C 1857556150 HQUQIZCPRFKLBL-UHFFFAOYSA-N 278.743 2.174 0 1 CEAF O=C1CC[C@]2(c3ccccc3)Nc3ccncc3N12 5848400 HRHNHWWNGRGAAL-HNNXBMFYSA-N 251.289 2.487 0 1 CEAF CN1CCC(NC(=O)c2cc(Cl)cc3[nH]cnc23)CC1 13491749 AJDXFRIXYIGSKC-UHFFFAOYSA-N 292.770 2.040 0 1 CEAF COc1ccc(-n2sc3ncccc3c2=O)cc1OC 13738529 XHKFBWLDIHYBIQ-UHFFFAOYSA-N 288.328 2.464 0 1 CEAF CNc1ncc2cc(-c3ccsc3)c(=O)n(C)c2n1 13781717 OWXIAWYKCZYZSJ-UHFFFAOYSA-N 272.333 2.099 0 1 CEAF COc1cc2c(cc1O)C(=O)[C@@H](Cc1cnc[nH]1)CC2 14946274 WELZQXLNHFGFLE-SNVBAGLBSA-N 272.304 2.112 0 1 CEAF Cc1cc2nc(N)n(CCCCC(=O)O)c2cc1C 16051672 ONFQTORHROMJSV-UHFFFAOYSA-N 261.325 2.490 0 1 CEAF in-vitro C[C@@]1(c2ccc(Cl)c(Cl)c2)CC(=O)N=C(N)N1 28827210 BSPRSYCGMJBMNU-NSHDSACASA-N 272.135 2.043 0 1 CEAF Nc1csc(-c2scc3c2OCCO3)c1N 1864993 QUAHCXUSSSJFMY-UHFFFAOYSA-N 254.336 2.412 0 1 CEAF Cc1cccc2[n+]1[C@@H]1[C@@H]([C@@H]3O[C@@H]1c1ccccc13)[S@@](=O)N2 105501769 ZPAVLTKGUPNJKP-WEJQGVMSSA-O 299.375 2.108 0 1 CEAF O=C(C1CCC1)N1CC(=O)N2CCCc3ccccc3[C@H]2C1 26181890 DTSTXKRVDVYOTQ-MRXNPFEDSA-N 298.386 2.145 0 1 CEAF CS(=O)(=O)c1nnc(-c2ccccc2C(F)(F)F)o1 103217388 NBWAKJPGXVOQIA-UHFFFAOYSA-N 292.238 2.159 0 1 CEAF Cc1cc(/C=C/COC2CCOCC2)cc(=O)o1 27101585 JILIYCSJRACMOS-NSCUHMNNSA-N 250.294 2.157 0 1 CEAF O=C1C2=C(CCCC2)S(=O)(=O)N1c1ccc(F)cc1 28637729 ADHNLKADHFIQHJ-UHFFFAOYSA-N 281.308 2.330 0 1 CEAF CNC(=O)[C@@H](Oc1ccccc1Cl)c1csnn1 34498746 OFGYRJREOOWBLZ-JTQLQIEISA-N 283.740 2.058 0 1 CEAF CCCCCc1ccc(CCC(N)(CO)CO)c(F)c1 49088542 WPYHCYKUOXTFQI-UHFFFAOYSA-N 283.387 2.173 0 1 CEAF O=c1sn(-c2ccccc2)c(=O)n1Cc1ccccc1 84652778 DQZXYBWDQNXAPY-UHFFFAOYSA-N 284.340 2.109 0 1 CEAF CC(C)c1cc2c(O)nc(O)nc2nc1[C@H]1CCCNC1 587554584 JOANQTOHPKPPJO-VIFPVBQESA-N 288.351 2.026 0 1 CEAF Nc1cccc(C(=O)O)c1-c1nc2ccc(CCO)cc2[nH]1 587249675 HVIJFYDMTXABQB-UHFFFAOYSA-N 297.314 2.045 0 1 CEAF CC1(C)CCC[C@@H]2C(=O)O[C@H](C3=CC(=O)OC3)C[C@H]21 14687314 PBCWIAUDNNFHNW-TUAOUCFPSA-N 264.321 2.228 0 1 CEAF O=C1NCCN(c2cccc(OCc3ccccc3)c2)N1 13759043 QBNPKBSDIQFROU-UHFFFAOYSA-N 283.331 2.300 0 1 CEAF Cc1ccc([C@@H]2C[C@@H]3CC[C@@H]([C@@H]2C(N)=O)N3C)cc1 100728684 JUCKUCRGESCGCX-ZQDZILKHSA-N 258.365 2.047 0 1 CEAF Cn1c2c(c3ccccc31)CCN1OCSC[C@@H](N)[C@H]21 26965098 DROZCQHDCHBUIV-IUODEOHRSA-N 289.404 2.041 0 1 CEAF COC1=C2C[C@H](O)C(C)(C)O[C]2N(C)c2ccc(O)cc21 2356836629 ALXDCPVBUHMBJE-ZDUSSCGKSA-N 290.339 2.249 0 1 CEAF CCCOC(=O)NC1=N[C@H](c2ccccc2F)CN1C 27705796 KEPYQCKENXFRNK-LBPRGKRZSA-N 279.315 2.304 0 1 CEAF Cc1cc(N(C)C)n2nc(-c3ccccc3)nc2n1 35475988 MBCYPTLNBCMYCV-UHFFFAOYSA-N 253.309 2.166 0 1 CEAF COCCC[C@@H]1c2cc(O)c(OC)cc2CCN1C 45350485 BUCUOGKPLMRUIA-CYBMUJFWSA-N 265.353 2.356 0 1 CEAF CCC[C@H](C)Nc1nc(N2CCN(C)CC2)ncc1C 82201894 KHWHDKQVXWUAGP-ZDUSSCGKSA-N 277.416 2.137 0 1 CEAF CNC[C@@H](O)CN1c2ccccc2[C@H]2CCCC[C@H]21 195504232 CLEGTFPJUAEKOX-XNRPHZJLSA-N 260.381 2.113 0 1 CEAF C[C@H](O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 143853048 KNQNDRIJHNYXGG-JTQLQIEISA-N 274.286 2.166 0 1 CEAF NC1=N[C@@]2(c3ccccc3F)COCC[C@H]2CS1 148320892 WTXBHLMRVJGNPZ-ZANVPECISA-N 266.341 2.119 0 1 CEAF CC[C@H]1Nc2ccc(OC)cc2[C@@H](NS(C)(=O)=O)[C@@H]1C 96018401 CLBLMUWIMFGMOL-IUPBHXKESA-N 298.408 2.126 0 3 CEAF NC(=O)c1ccc(NCc2ccccc2)c2cncnc12 143732439 XCDUPGWCPCEMHW-UHFFFAOYSA-N 278.315 2.341 0 1 CEAF O=C(O)c1ccc(N2Cc3ccccc3CC2=O)cc1 621476485 DSWMVAARTAVZOC-UHFFFAOYSA-N 267.284 2.474 0 1 CEAF N[C@@H](c1ccsc1)c1nc2nc(Cl)c[nH]c-2n1 587024618 CVJJUSGTIDUUEX-ZETCQYMHSA-N 265.729 2.068 0 1 CEAF Cc1ccc2nc(CSc3cccc[n+]3[O-])[nH]c2n1 586969039 MSBBLXKMEIGFTB-UHFFFAOYSA-N 272.333 2.192 0 1 CEAF CC(C)[C@](C)(O)c1nc2cc3c(cc2[nH]1)NC(=O)CC3 586889874 NUOJUHPHUJJQJS-HNNXBMFYSA-N 273.336 2.311 0 1 CEAF NC(=O)c1cccc2nc(-c3csc4c3CCOC4)[nH]c12 587032279 RZUBNSXSXNQWRV-UHFFFAOYSA-N 299.355 2.463 0 1 CEAF Nc1cc2nc([C@H]3C[C@@H](O)c4ccccc43)[nH]c2cc1N 586903077 NGEAVMOTFWUHFQ-ZUZCIYMTSA-N 280.331 2.296 0 1 CEAF C[C@H](Oc1ccccc1)C(=O)NCc1nc2cnccc2[nH]1 587225358 QCMPPJXLDUATKD-NSHDSACASA-N 296.330 2.042 0 1 CEAF CCOC(=O)Nc1nc2cc(C(=O)OCC)ccc2[nH]1 13212033 CYZHDPMWGJOKKB-UHFFFAOYSA-N 277.280 2.308 0 1 CEAF CCc1cnc([C@@H]2Cc3ccccc3N2C(=O)CN)s1 13588049 SZRWPNPMZJLCQM-ZDUSSCGKSA-N 287.388 2.295 0 1 CEAF Cc1cc(C)c2ccc(=O)n(CC(C)(C)N(C)C)c2n1 169336352 LOJYXGAEYJPAGA-UHFFFAOYSA-N 273.380 2.354 0 1 CEAF O=C(OCc1ccccc1)N1O[C@H](O)[C@H]2CCCC[C@@H]21 1857579605 DQEWUMIIXLZDFC-IHRRRGAJSA-N 277.320 2.448 0 1 CEAF CCOC(=O)c1c2n(c3c(SC)ncnc13)CCC2 478610 ZFNIDAFOKDDRQZ-UHFFFAOYSA-N 277.349 2.276 0 1 CEAF CC(C)OCCCNC(=O)Cn1cc2c(n1)CCCCC2 6806907 IGUCXBONIHDZQL-UHFFFAOYSA-N 293.411 2.083 0 1 CEAF COc1ccc(-c2nc(C)sc2C(N)=O)cc1OC 103182843 BPQBPTVJGWNCRJ-UHFFFAOYSA-N 278.333 2.235 0 1 CEAF C[C@@H](O)c1onc(-c2ccc(Cl)cc2)c1C(N)=O 2356348877 JJNCPECAWGESCA-ZCFIWIBFSA-N 266.684 2.147 0 1 CEAF Nc1nc(C2CCCC2)cc(N2CC[C@]3(CCCN3)C2)n1 114199788 BJCCJZOEFDQQHO-MRXNPFEDSA-N 287.411 2.049 0 1 CEAF C[C@H]1N=C(S)N(Nc2cccc(Cl)c2)[C@@H]1C(=O)O 29334650 AEWVARYEEFBPKY-MUWHJKNJSA-N 285.756 2.110 0 1 CEAF CN[C@@H](C)c1ccc2c3c(c(=O)[nH]c2c1)CCCN3 118734588 ZYMRGZONHFIBCS-VIFPVBQESA-N 257.337 2.167 0 1 CEAF CN[C@@H]1Cc2c[nH]c3cccc(c23)[C@@H]1C=C(C)CO 2356478105 SAHHMCVYMGARBT-DZGCQCFKSA-N 256.349 2.334 0 1 CEAF C[C@]1(O)CC[C@@H]2[C@H](C=C[C@]3(C)OCC[C@@H](O)[C@]23C)C1 2356751139 KEVWIEQXQUBAOZ-ODICJLLRSA-N 266.381 2.270 0 1 CEAF C[C@@H]1CCC2=C(COC2=O)[C@@H]2CC(C)(C)[C@H](O)[C@H]12 2356823224 GJYUZTXDAIRNMY-MWKLQFHZSA-N 250.338 2.293 0 1 CEAF CCN(CC)C(=O)C[C@@]1(C)N=C(c2ccccc2)N(C)O1 74374556 BJDPRMYPKCTGNL-INIZCTEOSA-N 289.379 2.285 0 3 CEAF O=C(O)Cn1c(=O)c(Cc2ccccc2)nc2ccccc21 211464383 FAQUWIPJKLCRKE-UHFFFAOYSA-N 294.310 2.072 0 1 CEAF CCc1cc2c(C3=NNC(=O)C[C@@H]3C)ccc(OC)n2c1 82150546 KZEQZANCHVGFLX-JTQLQIEISA-N 285.347 2.370 0 1 CEAF CO[C@H]1C=C[C@@]23CCN(Cc4cc5c(cc42)OCO5)[C@H]3C1 85924468 HATSAIPBKRRCME-AFAVFJNCSA-N 285.343 2.216 0 1 CEAF biogenic,in-vitro COc1c(O)ccc(C(=O)c2ccc3c(c2)OCO3)c1O 238759244 XUXHTSRCIDDGDR-UHFFFAOYSA-N 288.255 2.066 0 1 CEAF CC(C)(O)[C@@H]1CC[C@@]2(C)C(=O)CC[C@@](C)(O)[C@@H]2C1 238769593 CBXYYOCAFFFQQW-YIKOMLBNSA-N 254.370 2.294 0 1 CEAF O=C(Nc1ccc(F)cc1)[C@@H]1CC(Br)=NO1 299820862 IZFGDFUDRAYLFV-QMMMGPOBSA-N 287.088 2.262 0 1 CEAF COc1cc2c3c(c1)O[C@@H](c1cc(CO)ccn1)[C@@H](C2)C3=O 587435128 CYFZSYBWNQHTGP-YVEFUNNKSA-N 297.310 2.071 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@H]3O[C@@H]31)O2 587409151 PZQJUDRDHVTLOM-SNPRPXQTSA-N 259.305 2.233 0 1 CEAF Cc1cncc2nc(-c3cccc(N)c3C(=O)O)[nH]c12 587250715 QERBLCMZVKOMAP-UHFFFAOYSA-N 268.276 2.214 0 1 CEAF CC(C)(Cl)c1nc2ccc(S(C)(=O)=O)cc2[nH]1 587008967 SULPFVLVALPMSF-UHFFFAOYSA-N 272.757 2.440 0 1 CEAF CS(=O)(=O)/C=C\c1nc2cnc3ccccc3c2[nH]1 586924557 BRVIUIWNODSSBB-SREVYHEPSA-N 273.317 2.126 0 1 CEAF Cc1ccc([C@H](C)[C@H](O)c2nc3c(O)ncnc3[nH]2)cc1 586890832 PHTYZLOSRVZNFE-CABZTGNLSA-N 284.319 2.204 0 1 CEAF Cc1cc(Br)c2[nH]c([C@@]3(N)CCOC3)nc2c1 587247405 RICLYGARYDCJLK-GFCCVEGCSA-N 296.168 2.208 0 1 CEAF CC1=CC[C@@H]([C@](C)(O)CCC=C(CO)CO)CC1 13377362 HRMZZKBWMUXWAR-HUUCEWRRSA-N 254.370 2.175 0 1 CEAF biogenic,in-vitro COc1cc2c(c(OC)c1OC)[C@@H](C)N(C)CC2 14724860 SDLPOZWCCRGUOA-SECBINFHSA-N 251.326 2.261 0 1 CEAF CC(=O)[C@@H]1C(=O)C(=O)N(Cc2ccccc2)[C@H]1c1ccco1 169687660 CFVHSTPLJBXMGC-GJZGRUSLSA-N 297.310 2.137 0 1 CEAF CC(C)C[C@H](N)[PH](O)(O)C(=N)Cc1ccccc1 169719849 BSNHFQMVOHFKER-GFCCVEGCSA-N 270.313 2.102 0 1 CEAF NC(=O)c1cc(O)cc2nc(-c3ccc(O)cc3)oc12 3445 IEVRVWMQNQJHHK-UHFFFAOYSA-N 270.244 2.005 0 1 CEAF Cc1ccc(N[C@H]2CC[C@@H](C3OCCO3)C[C@@H]2O)cc1 3904555 YTKCTUADZOOLRQ-SNPRPXQTSA-N 277.364 2.309 0 1 CEAF CC[C@H](O)CC[C@H]1Cc2c(C)c(O)c(C)c(O)c2C(=O)O1 2356379593 ZYFJMOYLJGSVMD-QWRGUYRKSA-N 294.347 2.347 0 1 CEAF CN1CC[C@@]23CC(=O)CC[C@]2(Cc2ccc(O)cc23)C1 101424195 WUCQEQZEZVRUJS-IRXDYDNUSA-N 271.360 2.261 0 1 CEAF COC(=O)/C=C(C)\C=C\[C@@]1(O)C(C)=C[C@@H](O)CC1(C)C 34629484 XOIABPLHYNPUNG-UPMDNICRSA-N 280.364 2.130 0 1 CEAF CC(C)[C@H]1NC(=O)N(OCc2cccc(Cl)c2)C1=O 1911571393 NCIOOEIDCWZICD-LLVKDONJSA-N 282.727 2.348 0 1 CEAF CO[C@H]1C=C2CCN3CCc4ccc(O)cc4[C@@H](C1)[C@@H]23 33830265 UIMPDKMBSQVICT-USXIJHARSA-N 271.360 2.451 0 1 CEAF biogenic,in-vitro CCCN1C(=O)c2n[nH]c(C)c2[C@H]1c1ccc2c(c1)OCO2 199728610 VZRARKOIYNWXEW-OAHLLOKOSA-N 299.330 2.402 0 3 CEAF CCNC(=O)Oc1ccc2c(c1)CCN1C(=O)CC[C@H]21 95580072 JWUQDFXVAZPQRV-CYBMUJFWSA-N 274.320 2.015 0 1 CEAF CC[C@@H]1CN([C@H](C(=O)O)c2ccccc2)[C@H](C)CN1C 95884314 IOJDJMKTHGHTFT-YUELXQCFSA-N 276.380 2.227 0 1 CEAF Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CCNCC1(F)F 95577376 JZAPCMMWXQSGAJ-NSHDSACASA-N 291.305 2.391 0 1 CEAF CN(C)CC[C@H](c1ccc(F)cc1)N1CCOCC1 299820766 IMMKHFZNCWNBOD-OAHLLOKOSA-N 266.360 2.151 0 1 CEAF COC(=O)c1cc2nc(-c3ccc(F)c(N)c3)[nH]c2cn1 587139706 QWYUIRJCAYJWFJ-UHFFFAOYSA-N 286.266 2.133 0 1 CEAF COc1cc2c3c(c1)O[C@]1(CC[C@@H](C)C1=O)[C@@H](C2)C3=O 587447213 NSYFNLWUTXBJKF-OEODGHQXSA-N 272.300 2.180 0 1 CEAF Cc1ccnc2[nH]c(Cc3ccc(CC(=O)O)cc3)nc12 587959439 NMPWLGXBJTYODY-UHFFFAOYSA-N 281.315 2.484 0 1 CEAF COC(=O)C[C@H](C)Cc1nc2cc(C(=O)O)c(F)cc2[nH]1 587787447 VUEXJSPFFVMFOI-SSDOTTSWSA-N 294.282 2.142 0 1 CEAF Nc1cccc2c1CN(CCCOC1CCOCC1)CC2 584905172 XCARWFGYJXOJRR-UHFFFAOYSA-N 290.407 2.213 0 1 CEAF in-vitro C[C@@H](O)CC[C@]1(C)CC(=O)c2cc(O)ccc2O1 1857593350 DMLKWBJWHBWVSM-YMTOWFKASA-N 250.294 2.277 0 1 CEAF CCN1c2ncccc2C(=O)N(C(C)=O)c2cccnc21 5842052 ZYJMCIOUMFHWMM-UHFFFAOYSA-N 282.303 2.141 0 1 CEAF C/C(=C\CC[C@@](C)(O)[C@@H]1CC[C@@](C)(O)[C@H]1C)CO 13429566 QGUPPGVBDCWDSK-BSYVWGKESA-N 256.386 2.253 0 1 CEAF COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1 1857651164 DPJVMIDMUIHLRX-VOTSOKGWSA-N 287.315 2.032 0 1 CEAF CC(C)NC1=NN=C(c2cccs2)[C@H](CC(=O)O)S1 59932434 KJDOLLRDIKVSEZ-VIFPVBQESA-N 297.405 2.396 0 3 CEAF O=C(OCc1ccccc1)[C@H]1[C@@H]2C=C[C@H](C2)[C@H]1C(=O)O 104310178 ZYHNWUUZQVZDNM-SYQHCUMBSA-N 272.300 2.253 0 1 CEAF Cc1c(Cl)nc(N2CCN(C)CC2)nc1NC(C)C 29204045 GXXYWRIQRRWSNG-UHFFFAOYSA-N 283.807 2.011 0 1 CEAF C[C@@H]1CC[C@@]2(CC1=O)[C@H]([C@H](CO)C(=O)O)CC[C@H]2C 2356412030 FZKJTEBLRODROD-KLFGWDPYSA-N 268.353 2.101 0 1 CEAF C[C@@H]1CO[C@H](O)[C@@H]2[C@@H]1[C@@H]1[C@@H](CC[C@@]2(C)O)C1(C)C 2356412808 COBXIBUCVCLXPP-KRIXLRNNSA-N 254.370 2.021 0 1 CEAF C[C@@H]1C=C[C@@H]2C[C@](C)(O)CC[C@H]2[C@@]1(C)C(=O)CCO 2356505698 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586902029 WBXLYQMLDFFWMM-JTQLQIEISA-N 274.242 2.032 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@@H](N)C(C)C)O2 587389068 IGFIRHJEHMVMFO-LSDHHAIUSA-N 262.353 2.284 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@H](C)n1cncn1)O2 587392314 SLTBPTCSBHHXPI-ZUZCIYMTSA-N 286.335 2.154 0 1 CEAF COc1cccc(Cc2nc3ccc(C(=N)N)cc3[nH]2)c1 587932331 WRUGTRVTLOMUHX-UHFFFAOYSA-N 280.331 2.446 0 1 CEAF Cc1ccc2nc(C(C)(C)SCC(=O)O)[nH]c2n1 586958506 FBAFICKBYMEDBD-UHFFFAOYSA-N 265.338 2.319 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](C(=O)c1cccc(O)c1)O2 587403054 DLFWKVFMIDMRMH-HNNXBMFYSA-N 297.310 2.500 0 1 CEAF N[C@H](N=O)c1ccc(-c2nc3ncccc3[nH]2)cc1 957950689 HUXIQPMLBPKOCC-LLVKDONJSA-N 253.265 2.349 0 1 CEAF C[C@H]1C[C@H]2CSC(=N)N[C@@]2(c2nccs2)CO1 1857645293 YOPGYXJUSAZXEE-LAEOZQHASA-N 269.395 2.035 0 1 CEAF O=C(/C=C/c1ccc(O)cc1)Nc1cc(O)ccc1C(=O)O 13352610 QSUPRDNLJSCNSD-FPYGCLRLSA-N 299.282 2.448 0 1 CEAF endogenous,in-man COc1c(O)cc2cc3c(c(O)c2c1OC)[C@H](C)OC3=O 14827809 RIRNBWFWNGKXTA-LURJTMIESA-N 290.271 2.500 0 1 CEAF CC(=O)N1CCC(C(=O)N2N=CC[C@H]2c2ccccc2)CC1 1857572804 RAZBNWZNUFECAN-INIZCTEOSA-N 299.374 2.204 0 1 CEAF O=C(O)CCc1ccc(CCNC(=O)c2cccnc2)cc1 59786982 XYXREENSXBJNII-UHFFFAOYSA-N 298.342 2.071 0 1 CEAF CCCO[C@@H]1Sc2nncn2N=C1c1ccccc1 103216660 IBPLVWQWWLKGJY-GFCCVEGCSA-N 274.349 2.389 0 1 CEAF Clc1cc(Cl)c2c(c1)C[C@@H](C1=NCCN1)O2 27650889 SZRRPHWJKQKZHE-VIFPVBQESA-N 257.120 2.299 0 1 CEAF C[C@@H]1OC2(CCN(C)CC2)[C@@H]2SCCS[C@@H]12 29320256 CLBMZHWOOZFUDG-GARJFASQSA-N 259.440 2.087 0 1 CEAF C[C@@]12CCCCN1CCC[C@H]2CN1C(=O)CCCC1=O 2356629587 KFFPFWKRHLXMIQ-BBRMVZONSA-N 278.396 2.180 0 1 CEAF CC1=CC[C@]2(C)C[C@H](O)[C@](O)(C(C)(C)O)[C@H]2CC1 2356797706 OIQDRCFPGRCOGU-VIRABCJISA-N 254.370 2.006 0 1 CEAF CCCC[C@@H](CC)C(=O)c1c(O)c(OC)c(OC)[nH]c1=O 49049465 LPAFEMVLPJWJRG-SECBINFHSA-N 297.351 2.497 0 1 CEAF O=C(Cc1ccccc1O)OCCc1ccc(O)cc1 141367805 RKYHJRSSOFOYEO-UHFFFAOYSA-N 272.300 2.426 0 1 CEAF COCCNc1nc(NCC2CC2)cc(-c2ccccn2)n1 299836188 MEUJEFXAFFFCIX-UHFFFAOYSA-N 299.378 2.419 0 1 CEAF O=c1c2sc(-c3ccc(F)cc3)cc2nc(O)n1O 1857747420 JNNDEFIMDQMVOX-UHFFFAOYSA-N 278.264 2.207 0 1 CEAF N[C@H]1CC[C@@H]1c1nc2cc(Cl)c(Cl)nc2[nH]1 587247137 WKDJIEQQYPBESD-NJGYIYPDSA-N 257.124 2.469 0 1 CEAF COc1nccc2nc([C@H](N)c3ccsc3)[nH]c12 587026295 KVUPDIZIUSICEY-SECBINFHSA-N 260.322 2.076 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnccn1)O2 587393718 KNWAURUNYWIFAD-ZDUSSCGKSA-N 255.277 2.074 0 1 CEAF COc1cc(OC)c2[nH]c(Cc3cccnc3N)nc2c1 587254367 RXBBGWRAGWUCOV-UHFFFAOYSA-N 284.319 2.148 0 1 CEAF c1sc([C@@H]2CCCO2)nc1-c1nc2cnncc2[nH]1 587017212 SUKUSCMZRHKFCN-JTQLQIEISA-N 273.321 2.328 0 1 CEAF CC[C@H](C)[C@H]1CC(=O)Cc2nc3nc(O)nc(O)c3cc21 587561771 KSOQLYSSEIVMHX-IONNQARKSA-N 287.319 2.081 0 1 CEAF Cc1c(F)ccc2nc(/C=C\S(C)(=O)=O)[nH]c12 586926874 QBWZGLKWNJCTAK-WAYWQWQTSA-N 254.286 2.026 0 1 CEAF CC1=C[C@H](O)C[C@]2(C)O[C@H]2[C@H](O)[C@H](C(C)C)CC1 253798313 SIRCULICGXIYIW-RMEBNNNOSA-N 254.370 2.268 0 1 CEAF Cc1cnc2c(C(=O)N[C@H]3CCc4ccccc43)cnn2c1 1772656797 XRUURHUNHZFRCJ-HNNXBMFYSA-N 292.342 2.455 0 1 CEAF CCN1c2cnccc2N(C)C(=O)c2cccnc21 5843320 BTVNZENHERGVST-UHFFFAOYSA-N 254.293 2.225 0 1 CEAF COc1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@@]2(C)C1=O 13153783 WWVJXVPBFSAHRR-NBBKGKMJSA-N 283.327 2.397 0 1 CEAF CCOc1ccc(OCC)c2c1CC[C@@]1(CN=CN1)C2 13743743 GMPOBTDQVDFGRQ-INIZCTEOSA-N 274.364 2.343 0 1 CEAF CSc1ccc([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)cc1 14948148 OHYIOCJZOGWTOR-JKOKRWQUSA-N 296.411 2.410 0 1 CEAF COc1cccc([C@@]23CCN(C)[C@@H](CC(=O)C2)C3)c1 6040621 RMXPANLFBPCCIX-XJKSGUPXSA-N 259.349 2.390 0 1 CEAF O=C(O)CCn1cc(Cn2ccnc2)c2ccccc21 27085877 OYFYHWCPIXGZGF-UHFFFAOYSA-N 269.304 2.361 0 1 CEAF CNC(=O)N[C@H]1c2ccccc2Oc2ncccc21 28006795 MONJIOPSNRQRPS-LBPRGKRZSA-N 255.277 2.206 0 1 CEAF CCc1cc(O)n2nc(NCc3ccccc3OC)nc2n1 21178423 GSUMSJIPUPUGDH-UHFFFAOYSA-N 299.334 2.013 0 1 CEAF Cc1c(N2CC[C@H](O)[C@@H]2C)ccc(C#N)c1Cl 118793851 SSTNLJGXVPIZND-CABZTGNLSA-N 250.729 2.480 0 1 CEAF C[C@@H](c1cccc(O)c1)n1cnc2c(N(C)C)ncnc21 29554933 UBUHUVQJZBRWMW-JTQLQIEISA-N 283.335 2.207 0 1 CEAF Cn1cc(-c2ccc3ncc(-c4ccoc4)n3n2)cn1 74386138 XYNXMHRPBNUGGK-UHFFFAOYSA-N 265.276 2.390 0 3 CEAF CCOc1ccccc1OC[C@H]1CN(C2CC2)CCO1 40828256 JHVRTLDYCNJLBX-CQSZACIVSA-N 277.364 2.327 0 1 CEAF C[C@@H](C[C@@H](C)O)OC(=O)/C=C/c1ccc(O)cc1 238748248 XMQMFZQKYDHMRO-GGMAAXRASA-N 250.294 2.108 0 1 CEAF Cc1c(CC(=O)O)c2cccnc2n1Cc1ccccn1 96285987 QVWTYEMWHBLSII-UHFFFAOYSA-N 281.315 2.415 0 1 CEAF COc1ccc(-c2ccc3c(c2)CC(=O)NC3=O)cc1F 653711538 RCFOUCINYCWWOS-UHFFFAOYSA-N 285.274 2.314 0 1 CEAF OCc1ccc(-c2nc3cc(CO)ccc3[nH]2)cc1 586895586 OBOCDNSIMILVQA-UHFFFAOYSA-N 254.289 2.215 0 1 CEAF CCOc1ccc(O)c(-c2ccc3c(O)nc(O)nc3n2)c1 587560028 UEEJJWYXTYJAIS-UHFFFAOYSA-N 299.286 2.207 0 1 CEAF COC(=O)c1ccnc2[nH]c([C@@H]3C[C@@H](C)CCO3)nc12 586917557 SAIRDMMJHGEMSF-WPRPVWTQSA-N 275.308 2.232 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)-c1ccc(F)cc1CC3 587369956 SBQYIYIVXFIEPR-UHFFFAOYSA-N 283.262 2.341 0 1 CEAF CN(C)C(=O)Cc1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587197864 WCNAJJJFSRXTGG-UHFFFAOYSA-N 289.232 2.352 0 1 CEAF COC(=O)[C@@H](N=O)c1[nH]c2c(C(=O)O)cccc2c1C 587638135 KWNJBNJMMUBOCL-NSHDSACASA-N 276.248 2.155 0 1 CEAF CC1(C)COc2c(-c3nc4c(O)ncnc4[nH]3)cccc21 586911302 GNWYQBPXRGQUOS-UHFFFAOYSA-N 282.303 2.396 0 1 CEAF N=c1nc(O)n(-c2ccccc2)cc1C(F)(F)F 1857544493 NSPDUUKHXXLHDX-UHFFFAOYSA-N 255.199 2.076 0 1 CEAF CCc1cccc2c1CCN([C@@H]1CN3CCC1CC3)C2=O 13832772 RRZWAORXQKUOBC-QGZVFWFLSA-N 284.403 2.342 0 1 CEAF O[C@]12[C@H]3[C@H]4C[C@@H]5[C@@H]6[C@H]4[C@@H]1[C@H]6[C@@H]([C@@H]35)N2Cc1ccccc1F 169296076 IMRYAGOXASAULY-AALYMOBTSA-N 283.346 2.086 0 1 CEAF COc1ccc(Nc2ncnc3ccncc23)c(N)c1 29133861 GCZGNAXCDDMNDI-UHFFFAOYSA-N 267.292 2.359 0 1 CEAF O=C(O)[C@H]1CCc2cc(Cn3ccnc3)sc2C1 28261109 YKACCXBJPNSDFC-JTQLQIEISA-N 262.334 2.182 0 1 CEAF OC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1 115737110 DPBWDEASAJPMOL-CABZTGNLSA-N 276.163 2.263 0 1 CEAF CC=C(C)C(=O)OC[C@](C)(O)c1ccc(C)cc1O 2356396940 AUCKIOFOCJENEP-HNNXBMFYSA-N 264.321 2.418 0 1 CEAF C[C@@H]1CCCC=CC(=O)O[C@H](C)CC[C@H](O)C=CC(=O)O1 2356308248 FXZWKEGAYIOOIP-MCIONIFRSA-N 296.363 2.287 0 1 CEAF COc1cc(C)c2c(c1)c(CCNC(C)=O)cn2C 28815144 QUPBATMCRZDEBU-UHFFFAOYSA-N 260.337 2.174 0 1 CEAF COc1c(O)cc(O)c(C(=N)Cc2ccc(O)cc2)c1O 40833849 OPELSESCRGGKAM-UHFFFAOYSA-N 289.287 2.128 0 1 CEAF Cc1nc(N)nc(N)c1OCCCCOc1ccccc1 45321089 RIGSJEWFDZXANT-UHFFFAOYSA-N 288.351 2.187 0 1 CEAF C[C@@H](NC(=O)CC(F)(F)F)c1nc2cccc(O)c2[nH]1 587094341 PXIMAATVMMQUKC-ZCFIWIBFSA-N 287.241 2.398 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](CCC[C@@H](C)O)O2 587404169 OMLDWCLYOXYLOX-GHMZBOCLSA-N 263.337 2.462 0 1 CEAF CN1CCN(Cc2cc3c4c(cccc4n2)CC3)CC1 587212567 PDROOHBXQDBDGN-UHFFFAOYSA-N 267.376 2.081 0 1 CEAF COC(=O)C[C@H](C)Cc1nc2cccc(F)c2[nH]1 587786521 RBQXOHYTXSBNEC-MRVPVSSYSA-N 250.273 2.444 0 1 CEAF CC(=O)c1ccc2nc(Cc3ccc(=N)[nH]c3)[nH]c2c1 587254850 REUKPPWVIHALGM-UHFFFAOYSA-N 266.304 2.164 0 1 CEAF Nc1ccnc2[nH]c(C34CCC(CO)(CC3)CC4)nc12 586898937 LOINPNLYIIEKEG-UHFFFAOYSA-N 272.352 2.124 0 1 CEAF COc1cc2c3c(c1)O[C@H](c1cnc(C)nc1)[C@@H](C2)C3=O 587436087 LNJRYMDYEURNNA-BLLLJJGKSA-N 282.299 2.282 0 1 CEAF COc1ccc(OC)c2c1C[C@H](C)N[C@@H]2c1cnccn1 963614887 ZPBLAUOYCJLFIP-MGPLVRAMSA-N 285.347 2.117 0 1 CEAF O=c1sn(-c2ccccc2)c(=O)n1-c1ccccc1 39414246 UJEBRSNVLSQUBC-UHFFFAOYSA-N 270.313 2.050 0 1 CEAF COc1ccc(C2=NO[C@H]([P@@](C)(=O)O)C2)cc1 13491385 SGELUCFNCMJFIC-LLVKDONJSA-N 255.210 2.046 0 1 CEAF C[C@H]1CCC/C=C\[C@@H]2C[C@H](O)C[C@@]2(O)C/C=C/C(=O)O1 169294769 YARPKTMEHCQHGA-UKDHHBQSSA-N 280.364 2.107 0 1 CEAF CC(=O)/N=c1\sccn1C[C@@H](O)c1ccc(C)c(C)c1 169314199 LRALGMARSAKDNH-PQDJCJPTSA-N 290.388 2.347 0 1 CEAF c1cc(-c2noc(C[C@@H]3CN4CCC3CC4)n2)ccn1 1857571790 GCIQXONFHJPSOM-CYBMUJFWSA-N 270.336 2.016 0 1 CEAF Nc1cccc(-c2cncc(N3CCCNCC3)c2)c1 13703932 OURYNGNOPFRMIB-UHFFFAOYSA-N 268.364 2.131 0 1 CEAF COc1c(C[C@H](C)C(C)(C)O)c(=O)n(C)c2ccccc12 103223660 KEXXVOZJMMQJHP-NSHDSACASA-N 289.375 2.497 0 1 CEAF CC(C)N1C=NS(=O)(=O)c2sc(Cl)cc21 103285526 HXCOGVQJGQYVFK-UHFFFAOYSA-N 264.759 2.347 0 1 CEAF CCn1nc(N)c(-c2nc3ccccc3s2)c1N 114400862 LJDUWAGLNLWBEE-UHFFFAOYSA-N 259.338 2.344 0 1 CEAF CC1=C[C@H]([C@@H]2O[C@@H]3CCCN4CCC[C@@H]4[C@@H]3[C@H]2C)OC1=O 2356505842 ROFRWHNTTQEGIC-SDSMMKDESA-N 291.391 2.136 0 1 CEAF CC(=O)CC[C@H](C=C[C@]1(CO)CCC(=O)O1)C(C)C 2356731898 KIKKXDGMUYGHQT-UKRRQHHQSA-N 268.353 2.252 0 1 CEAF O=S(=O)(CCNCc1ccccc1)NC1CCCCC1 61931114 VQIQWXOKOWKVMS-UHFFFAOYSA-N 296.436 2.028 0 3 CEAF Oc1cccc(Cn2nncc2-c2cc(O)cc(O)c2)c1 73138621 NCXIXGZDNGVASL-UHFFFAOYSA-N 283.287 2.110 0 1 CEAF S=C(N1CCCC1)N1CCC(c2ccccc2)=N1 40865188 GUMGAFXZBUSFQJ-UHFFFAOYSA-N 259.378 2.477 0 1 CEAF CCNCc1nc2c3ccccc3ncc2n1CC(C)(C)O 40891658 PJUFHSKPZMMWLC-UHFFFAOYSA-N 298.390 2.465 0 1 CEAF CC[C@H](C)[C@H](CC)C(=O)Nc1ccc(S(N)(=O)=O)cc1 49046638 JOIUUNDRSZOUJF-GWCFXTLKSA-N 298.408 2.345 0 1 CEAF CCCC[C@@H](C)C(=O)c1c(O)c(OC)c(OC)[nH]c1=O 49068092 JSQKNFXVIPTNGV-MRVPVSSYSA-N 283.324 2.107 0 1 CEAF CC1=N/C(=C/c2ccco2)C(=O)N1Cc1ccncc1 84602418 PTSDXWSIOZNDPF-NTEUORMPSA-N 267.288 2.476 0 1 CEAF C[C@H]1C(=O)CC[C@@H]1Cc1nc2ccc(C(=O)N(C)C)cc2[nH]1 587960891 CNFPVTOWZBBTFW-GHMZBOCLSA-N 299.374 2.422 0 1 CEAF CCOC(=O)[C@]1(C2CC2)CC(=O)c2cc(C)cc(N)c2O1 587399731 LOUZJDJXRKVFDB-MRXNPFEDSA-N 289.331 2.254 0 1 CEAF Cc1c(-c2cnccn2)[nH]c2ccc(S(C)(=O)=O)cc12 587651268 PORVKDSMENVULU-UHFFFAOYSA-N 287.344 2.337 0 1 CEAF Clc1ncc(N2CCCNCC2)cc1Br 13703921 CKEZLGKKMUHEMS-UHFFFAOYSA-N 290.592 2.297 0 1 CEAF COC1=C(CC(=O)CCc2ccccc2)C(=O)O[C@H]1OC 15216369 DCIOWAYXSRBTRV-MRXNPFEDSA-N 290.315 2.008 0 1 CEAF Nc1ncc(CN2CCCC2)c(-c2ccccc2O)n1 1613488 WIOYSURTIDCEFA-UHFFFAOYSA-N 270.336 2.027 0 1 CEAF Oc1c2ncnc-2n(Cc2ccc(Cl)cc2)c2nccn12 101489305 MPKBPCVOLDSARG-UHFFFAOYSA-N 299.721 2.438 0 1 CEAF Cc1nc(N2CCCC2)ncc1C(=O)Nc1cccnc1 9833154 IYCBDACZSOCJMH-UHFFFAOYSA-N 283.335 2.033 0 1 CEAF O[C@@]12[C@H]3[C@H]4C[C@@H]5[C@@H]6[C@H]4[C@@H]1[C@H]6[C@@H]([C@@H]35)N2Cc1cccc(F)c1 101309751 DUZFRLZTNIIHKJ-PXWPQYHUSA-N 283.346 2.086 0 1 CEAF CCCCOc1nc(C[C@@]2(C)CCCO2)cc(=O)n1C 27523687 NOOPFEATBQGXPG-OAHLLOKOSA-N 280.368 2.071 0 1 CEAF O=C(c1cccs1)C(Cn1ccnc1)Cn1ccnc1 28874472 YCGRKBWYMGURQE-UHFFFAOYSA-N 286.360 2.340 0 1 CEAF c1ccc(CCC2(Cn3ccnc3)OCCO2)cc1 28647990 GKXREDWUTLNBPG-UHFFFAOYSA-N 258.321 2.259 0 1 CEAF CC1=C[C@@H]2O[C@]3(CO)CC(=O)C[C@]3(C)[C@@]2(C)CC1 34290028 JJBMWLFFOIHRLZ-XQLPTFJDSA-N 250.338 2.232 0 1 CEAF endogenous,in-man O=C1CCC[C@@H]2OC[C@H](Cc3c[nH]c4ccccc34)N12 139762702 YSZHYDWLUDRXGW-LRDDRELGSA-N 270.332 2.448 0 1 CEAF C[C@H]1CCC2=C(COC2=O)[C@@]2(O)CC(C)(C)C[C@@H]12 96900901 VNDGSRHWEWETAM-CCUNJIBTSA-N 250.338 2.437 0 1 CEAF O=c1cc(-c2ccc(O)cc2O)oc2c(O)cc(O)cc12 238750097 NCHZDDLXWRFDTE-UHFFFAOYSA-N 286.239 2.282 0 1 CEAF Cc1cc2cc(NC(=O)c3nccnc3N)ccc2n1C 618009788 ITUUWVPIHUYJJK-UHFFFAOYSA-N 281.319 2.111 0 1 CEAF COc1cccc(CCc2nc3ncc[nH]c-3n2)c1 587931418 PBAVXLSLEPAVDL-UHFFFAOYSA-N 254.293 2.098 0 1 CEAF N[C@@H](c1ccsc1)c1nc2c(S)nc(S)nc2[nH]1 587024581 BLZVTFLAQAWHHH-YFKPBYRVSA-N 295.418 2.040 0 1 CEAF N=c1cc2nc(/C=C\c3ccc(N)cc3)[nH]c2c[nH]1 587251484 FYWZKMWHNWQRCP-UTCJRWHESA-N 251.293 2.123 0 1 CEAF Nc1ccc2oc(-c3nc4ncc[nH]c-4n3)cc2c1 587252929 UESZIANALJPBLX-UHFFFAOYSA-N 251.249 2.300 0 1 CEAF COc1ccc(F)cc1C(=O)N1C[C@H]2C[C@@H](OC)C[C@H]2C1 1857581958 AUTPCSKDZGKDTA-PTEHBNRSSA-N 293.338 2.331 0 1 CEAF CCCCC[C@@H]1OC(=O)[C@H](C)[C@@H](O)C=CCC[C@H]1O 2356416928 KLJUONGZMIGRSR-RQJABVFESA-N 270.369 2.186 0 1 CEAF c1ccc(COc2ccc3c(c2)CCc2nnnn2-3)cc1 103220556 KKFDEUALOKDKRE-UHFFFAOYSA-N 278.315 2.340 0 1 CEAF OCc1cccc(-c2cn3c(-c4cn[nH]c4)cnc3cn2)c1 53243131 MXHKCCIXFDXCAW-UHFFFAOYSA-N 291.314 2.279 0 1 CEAF O=C(O)c1cc2c(s1)C[C@H](Cn1ccnc1)CC2 28262955 ADUDMJXJANHGCU-SECBINFHSA-N 262.334 2.448 0 1 CEAF CC(C=C[C@@]1(O)C(C)=C[C@H](O)CC1(C)C)=CC(=O)O 2356645355 MWGXQVSTMXPXIW-SWLSCSKDSA-N 266.337 2.042 0 1 CEAF OCCCNc1ncnc2[nH]cc(-c3ccccc3)c12 63298173 YUOWJICKAJQZLS-UHFFFAOYSA-N 268.320 2.419 0 1 CEAF COCCNC(=O)c1cccc2c(-c3cnn(C)c3)coc12 61908079 BALCGPPJBBVKJP-UHFFFAOYSA-N 299.330 2.210 0 3 CEAF COC(=O)[C@H](c1ccc(OC)c(OC)c1)[C@H]1CCCCN1 64251709 OEDRYWNFYNZHQY-IUODEOHRSA-N 293.363 2.103 0 1 CEAF COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(C)cc1)N2 253654072 YUMUSCBAOZYAIX-BYNSBNAKSA-N 259.349 2.392 0 1 CEAF in-vivo NC(=O)c1cccc2nc(-c3cc(F)c(N)c(F)c3)[nH]c12 587134211 BQLQBWSFBHCNPW-UHFFFAOYSA-N 288.257 2.189 0 1 CEAF COc1cncc2nc(C[C@@H]3CCC(=O)[C@@H]3C)[nH]c12 587963700 QRDYSBDFANNYLN-BDAKNGLRSA-N 259.309 2.124 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC(C)C)(C(=O)O)O2 587407459 JOFYKUHUWRZLHR-HNNXBMFYSA-N 277.320 2.412 0 1 CEAF CC(=O)c1[nH]c(C)c(-c2ccc3c(O)nc(O)nc3n2)c1C 587553480 BRMFMGNEPCFCKR-UHFFFAOYSA-N 298.302 2.251 0 1 CEAF COc1cc2c3c(c1)O[C@H](c1cc(C)on1)[C@@H](C2)C3=O 587436808 UGHAEPHLMLHMGK-BONVTDFDSA-N 271.272 2.480 0 1 CEAF C[C@@H]1C(=O)CC[C@H]1Cc1nc2ccc([C@H](N)N=O)cc2[nH]1 587963316 MPFMUILFONMUBQ-KOSWAMCASA-N 286.335 2.444 0 1 CEAF CC(C)(C)c1ccc2nc(C[C@@H]3COCCO3)[nH]c2n1 586908407 AVBYPDGBQQATEU-SNVBAGLBSA-N 275.352 2.213 0 1 CEAF CCOc1n[nH]c(-c2nc3ccnc(O)c3[nH]2)c1Cl 587065453 QWXFLUKKEBZXOR-UHFFFAOYSA-N 279.687 2.106 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ncn(C)c1C)O2 587391546 SCCRACVXRPYPFW-ZDUSSCGKSA-N 271.320 2.326 0 1 CEAF O=C(c1coc(-c2cccc(F)c2)n1)n1cccn1 1772580660 VKOHOKRSECNLPW-UHFFFAOYSA-N 257.224 2.366 0 1 CEAF O=CN(O)CCCCCC(=O)Nc1ccccc1 13588973 NCBSVBAZJGJDCJ-UHFFFAOYSA-N 250.298 2.033 0 1 CEAF O=C1CC[C@H](O)CCN1CCSc1ccccc1 15937237 BIKGYNDBIAVRBG-LBPRGKRZSA-N 265.378 2.152 0 3 CEAF O=C1N[C@@H](c2cccnc2)c2c1n[nH]c2-c1ccccc1 4914309 OHFQLOFZGKOEBH-ZDUSSCGKSA-N 276.299 2.305 0 1 CEAF in-vitro O=C(Nc1cc(O)ccc1C(=O)O)c1ccccc1O 6095194 HNFFABULNXWPDD-UHFFFAOYSA-N 273.244 2.048 0 1 CEAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NC1CCCCC1 28351874 VVKIJPPUNPJDPQ-INIZCTEOSA-N 290.407 2.328 0 1 CEAF Cc1cc(C)nc(N(CCNC(C)C)C(=O)N(C)C)c1 27620901 PGLOERAMHHWEKZ-UHFFFAOYSA-N 278.400 2.184 0 1 CEAF COc1cc(-c2cccc(N)n2)c(OC)cc1CN(C)C 28373976 UJRPLBQAXWDUBU-UHFFFAOYSA-N 287.363 2.410 0 1 CEAF CC(=CCc1cc2ccc(=O)oc2cc1O)C(=O)O 2356623574 XUJMUOILFKRGOM-UHFFFAOYSA-N 260.245 2.072 0 1 CEAF CC=C1CN2[C@H]3C[C@@]45C(=O)[C@@H]3[C@H]1C[C@H]2[C@@H]4Nc1ccccc15 2356678519 JUPQGUCPYFPDPI-DCGPQIDRSA-N 292.382 2.340 0 1 CEAF CC1(C)C[C@H](O)c2c(cc(O)c3ccc(=O)oc23)O1 2356695194 WWQXVXLXRABEDZ-VIFPVBQESA-N 262.261 2.093 0 1 CEAF Cc1nc(C(=O)O)cc(-c2ccc(F)cc2)c1CN 66122795 TUOJEDMYQJQONA-UHFFFAOYSA-N 260.268 2.353 0 1 CEAF COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc(C)cc1)N2 36270836 YUMUSCBAOZYAIX-KBXIAJHMSA-N 259.349 2.392 0 1 CEAF CC[C@H](C)C(=O)Nc1cc(C(=O)O)c(F)cc1NC(C)=O 43078998 TVKITEIFJSVNMU-ZETCQYMHSA-N 296.298 2.467 0 1 CEAF Cc1ccccc1O[C@@H]1c2ccccc2C[C@@]1(O)CN 40845580 LXXOMHAIVSCBSY-IAGOWNOFSA-N 269.344 2.361 0 1 CEAF CC(C)(O)[C@@]12CC[C@@](C)(O)[C@H]3CC[C@@](C)(O1)[C@H]3C2 139111158 JVGWZOWLUZFMHN-ADNNSEGNSA-N 254.370 2.246 0 1 CEAF COc1cccc(CN[C@@]23O[C@@H]4[C@H]5[C@@H]2[C@@H]2[C@@H]6C[C@H]([C@@H]4[C@@H]63)[C@@H]52)c1 253673874 BVSAGBIUPBGQAE-LGBJRNMMSA-N 295.382 2.268 0 1 CEAF Fc1cccc(CN[C@@]23O[C@H]4[C@@H]5[C@H]6C[C@@H]([C@@H]7[C@@H]6[C@@H]4[C@@H]72)[C@H]53)c1 261079178 BKYSPAJPVPEZOE-UYXRRPAWSA-N 283.346 2.398 0 1 CEAF COc1ccc(NC(C)(C)c2nc3c[nH]c(=N)[nH]c-3n2)cc1 587201481 NNXVRWKOQAGHNK-UHFFFAOYSA-N 298.350 2.073 0 1 CEAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CO)N1 587829472 XEJVGXPPZCNCRO-JVXZTZIISA-N 288.160 2.330 0 1 CEAF O=N[C@@H](C(=O)Nc1cccnc1)C(=O)c1ccccc1 957689745 DOQDCQDACRFDFI-GFCCVEGCSA-N 269.260 2.038 0 1 CEAF O=C1C[C@H]2C[C@@H](C1)C[C@@]1(C2)NCCc2nc3ccccn3c21 962987491 MUAHAHGBTKWUEJ-IVWMJMPLSA-N 295.386 2.455 0 1 CEAF N=c1c(C(N)=O)cc(Cl)cn1CCCc1ccccc1 203064118 JKYNEQADZCMBDB-UHFFFAOYSA-N 289.766 2.353 0 1 CEAF Cc1ccc(-c2ccccc2C[S@@](=O)CC(N)=O)cc1 34657545 FJYGRYWZAKMQHV-FQEVSTJZSA-N 287.384 2.396 0 1 CEAF Cc1ccc([C@@H]2C[C@H]3CC[C@@H]([C@H]2c2nnn[nH]2)N3C)cc1 26657200 IRDNGZDBZVKRTL-QPSCCSFWSA-N 283.379 2.242 0 1 CEAF COc1ccc2c3ncn(C[C@H]4CCCO4)c(O)c-3nc2c1 101260064 ULDHIZXKOMDAHX-LLVKDONJSA-N 299.330 2.429 0 1 CEAF CC(=O)SC[C@@H](C)C(=O)N(CC(=O)O)c1ccccc1 27722318 ZOLOJYDPQCQSLJ-SNVBAGLBSA-N 295.360 2.020 0 1 CEAF CC=C1C[C@@H]2C=Nc3cc(O)c(OC)cc3C(=O)N2C1 2356594937 MQCBKXNWUKLOOH-SNVBAGLBSA-N 272.304 2.278 0 1 CEAF O=C1c2cccc(O)c2C(=O)N1Cc1ccc(F)cc1 28967091 AFYMTBZYBUCELZ-UHFFFAOYSA-N 271.247 2.328 0 1 CEAF Cc1cc(C)c2c(CN3[CH]NC=C3)cc(=O)oc2c1 2356872387 OWGDOTBFUFQQOK-UHFFFAOYSA-N 255.297 2.406 0 1 CEAF CNc1nccc2c1nnn2Cc1ccccc1F 27410466 YALSADUGEMVJKF-UHFFFAOYSA-N 257.272 2.055 0 1 CEAF O=C(O)COc1c(O)cccc1OCc1ccccc1 28825951 MHNHGEMVZRGZJC-UHFFFAOYSA-N 274.272 2.435 0 1 CEAF N=C(N)c1ccc(NCCNc2ccccc2)cc1 73277512 LOYHNZLPPNWOKI-UHFFFAOYSA-N 254.337 2.495 0 1 CEAF CCN(CC)CCNC(=O)c1ccc(-c2ncc[nH]2)cc1 40465208 GRDAOZOYDMVEKO-UHFFFAOYSA-N 286.379 2.148 0 1 CEAF Cc1ccc2snc(NC(=O)[C@H](C)N(C)C)c2c1 40379427 YFMZEBKGLGGDIQ-VIFPVBQESA-N 263.366 2.493 0 1 CEAF CC1=C2C[C@H]3O[C@]3(C)CC[C@H]3O[C@]3(C)C[C@@H]2OC1=O 197243940 CWAJEURPJYKGRL-PGKPSXLWSA-N 264.321 2.117 0 1 CEAF COc1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1OC 97907383 ZFHDMXAYBOAAIB-VXGBXAGGSA-N 289.331 2.383 0 1 CEAF NCCCn1c(-c2ccccc2)nc2cc(C(N)=O)ccc21 473111822 BFYCMYOVFCLUBF-UHFFFAOYSA-N 294.358 2.151 0 1 CEAF COc1cccc(-c2nc3cnc(Cl)[nH]c-3n2)c1O 587786962 OHBVAJIJYUCSCM-UHFFFAOYSA-N 276.683 2.339 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnn(C)c1C)O2 587391057 KIHXJJRXIVJFOQ-AWEZNQCLSA-N 271.320 2.326 0 1 CEAF Oc1nccc2nc(C(F)(F)c3ccccn3)[nH]c12 587090722 WMGUWMPFRYXITR-UHFFFAOYSA-N 262.219 2.199 0 1 CEAF Fc1cncc(-c2nc3cc4c(cc3[nH]2)OCO4)c1 587177478 YYFXDUFEBQCINB-UHFFFAOYSA-N 257.224 2.493 0 1 CEAF CC(C)(C)OC(=O)N/C(N)=C\c1cccc(C(=O)O)c1 957671172 JATKLRWEJUFXIY-FLIBITNWSA-N 278.308 2.167 0 1 CEAF CCCCCC[C@H]([C@H](C)O)n1cnc(C(=O)N(C)C)c1 13821030 JJRWSOBZHRPKOQ-GXTWGEPZSA-N 281.400 2.477 0 1 CEAF Cc1ccc([C@H](C)[C@@H](O)[C@H](C)[C@H](C)O)c(/C=C/CO)c1 1857571086 XUDPSDWBKFBGHF-JOPHYIFZSA-N 278.392 2.482 0 1 CEAF CN(C(=O)NC(C)(C)C)c1ccnc(-c2ccncc2)n1 27895167 ZJQBJLXZTYYXGC-UHFFFAOYSA-N 285.351 2.483 0 1 CEAF O=Cc1ccc([C@H](C[N@@]2C[C@@H]2O)C2CCCC2)cc1 2356370638 SHVDGRBXXNQBTE-IKGGRYGDSA-N 259.349 2.407 0 1 CEAF COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccoc1 100854112 ARVGJUPURTZGEJ-QJDMUADASA-N 273.332 2.319 0 1 CEAF COc1ccc(N2C(=O)c3ccc(O)cc3C2=O)c(OC)c1 28818086 LRNVIATYUKYGQQ-UHFFFAOYSA-N 299.282 2.210 0 1 CEAF C[C@@H](C(=O)O)c1cc(C(=O)c2ccco2)ccc1O 29399540 QTPUSXIPLYCMAS-MRVPVSSYSA-N 260.245 2.404 0 1 CEAF COc1cccc(OC2=NS(=O)(=O)c3ccccc32)c1 66112358 SZOUVLGMDLSHNU-UHFFFAOYSA-N 289.312 2.223 0 1 CEAF CN1[C@H]2CC[C@@H]1CC(N1C(=O)Cc3ccccc31)C2 64448169 STKNDKXDHHJNSE-PBWFPOADSA-N 256.349 2.201 0 1 CEAF Cc1ccccc1-c1nccc(NCCN2CCOCC2)n1 33362334 MREAYIZHHJQCLJ-UHFFFAOYSA-N 298.390 2.196 0 1 CEAF CCN(C)Cc1ccc2c3c(c(=O)[nH]c2c1)CCCN3 118734740 ACZHHIUQVSTQHZ-UHFFFAOYSA-N 271.364 2.338 0 1 CEAF CC(C)=CCC[C@]1(C)[C@H]2C[C@@]1(O)CC[C@]2(O)CO 2356789228 DAVBJMRJVIPBFV-KBXIAJHMSA-N 254.370 2.007 0 1 CEAF CCCCC/C=C/C=C/C(=O)NCC[S@@](C)=O 66073920 KQIAFCUANTZSBR-QNWWZNAPSA-N 257.399 2.174 0 1 CEAF CC(C)[C@H](N)[P@](=O)(O)[C@H](O)CCc1ccccc1 36332057 DNWVWCSREPEHLE-QWHCGFSZSA-N 271.297 2.149 0 1 CEAF O=c1[nH]c(=O)n(CCC2CCCCC2)c2nc(Cl)[nH]c12 136659586 LUAXNAHNUUTNCH-UHFFFAOYSA-N 296.758 2.037 0 1 CEAF O[C@@H]1CC=C2CCCN3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5 85489728 WGHIWDRDGKPXRY-KBRIMQKVSA-N 285.343 2.168 0 1 CEAF biogenic,in-vitro COc1ccc(OC)c(-c2cccc(O)c(=O)c2)c1 96913637 PRPHVLPFKCLRHC-UHFFFAOYSA-N 258.273 2.437 0 1 CEAF CN1Cc2cc(O)ccc2N(C)[C@@H]1c1cccnc1 653722897 QNFZYGQNVRUCFO-OAHLLOKOSA-N 255.321 2.368 0 1 CEAF COc1cc2c3c(c1)O[C@@H](c1snnc1C)[C@@H](C2)C3=O 587449493 ATIJGWAZLASTLK-TVQRCGJNSA-N 288.328 2.344 0 1 CEAF COc1cc2c3c(c1)O[C@](C)(CCN(C)C)[C@@H](C2)C3=O 587430083 RAGVEYDUCBVODD-BLLLJJGKSA-N 275.348 2.153 0 1 CEAF Cc1nccc2[nH]c([C@H](C)NC(=O)CC(F)(F)F)nc12 587094121 KJGBHPXVSYREBC-ZETCQYMHSA-N 286.257 2.396 0 1 CEAF COCCn1cccc1[C@@H]1NCCc2ccc(O)cc21 963352960 NUUYRJOHWSERDC-MRXNPFEDSA-N 272.348 2.075 0 1 CEAF COC(=O)[C@H]1[C@H](c2ccccc2)C[C@@H]2CC[C@H]1N2C 13586311 OMBOXYLBBHNWHL-XQLPTFJDSA-N 259.349 2.426 0 1 CEAF COc1c(O)cc2c3c1[C@H](O)Oc1cc(O)cc(c1-3)CC2 14651146 LOPFBBAQOAHEBR-MRXNPFEDSA-N 286.283 2.255 0 1 CEAF O[C@]12[C@H]3[C@H]4[C@@H]5C[C@@H]6[C@H]4[C@@H]3[C@@H]([C@H]6[C@H]51)N2CCCc1ccccc1 169292136 GOYQRMVWIWPDFU-BJZYIXQBSA-N 293.410 2.380 0 1 CEAF CC(C)c1nn2ccccc2c1C1=NNC(=O)C[C@@H]1C 23395 FBMGIJYUJOIVIO-JTQLQIEISA-N 270.336 2.318 0 1 CEAF CC(C=CC1CC1)=C[C@@H]1[C@H](O)[C@](C)(O)[C@H]2CCCCN12 2356334125 ABNQIBOOQKGLRG-WCXIOVBPSA-N 277.408 2.248 0 1 CEAF Cc1cc(O)n2nc(NCc3ccccc3C)nc2n1 4741922 LINYKXOCCZSYJO-UHFFFAOYSA-N 269.308 2.059 0 1 CEAF COCCN1C(SC)=NN/C1=C1\C=Nc2ccccc21 104037390 WMPNMCJNPJHGFG-QBFSEMIESA-N 288.376 2.257 0 3 CEAF Cc1ccc2c(c1NS(C)(=O)=O)CC[C@@H]2c1ncc[nH]1 29046258 JYPNWJCGFRQDFP-LBPRGKRZSA-N 291.376 2.168 0 1 CEAF N=c1[nH]c2nn(-c3ccccc3)nc2c2ccccc12 103087626 HIBUDXWWAASWGG-UHFFFAOYSA-N 261.288 2.381 0 1 CEAF CC(C)[C@](O)(Cn1cncn1)C(=O)c1ccc(Cl)cc1 26013152 LXVJUXZVUZFAFR-CQSZACIVSA-N 293.754 2.202 0 1 CEAF C[C@@H]1C=C[C@@H]2C[C@H](CO)CC[C@H]2[C@]1(C)C(=O)CCO 2356593047 VWJYVZMBUDAVGY-UTGUJQJDSA-N 266.381 2.175 0 1 CEAF COC(=O)CC=C(C)CC=CC[C@H](C)[C@@H](O)CC(=O)OC 2356671668 HDHSARJVPZLASS-KBPBESRZSA-N 298.379 2.392 0 1 CEAF CCNC[C@H]1[C@H]2[C@@H]3C=C[C@H]1[C@@H]([C@H](C)c1ccc(C=O)cc1)[N@]32 2356729812 MAWRNOVAKMSKSA-NTUCQIPKSA-N 296.414 2.449 0 1 CEAF OC[C@@H]1C[C@@H]2COCN3CCC[C@]4(CCCC[C@H]14)[C@H]23 2356768818 RXMOFQMQVNFTLE-OTJKEOIZSA-N 265.397 2.244 0 1 CEAF C[C@H]1[C@H]([C@@]2(C)CC[C@H](C(C)(C)O)O2)CC[C@@]1(C)O 85598015 CTTSYRDQSMAGNT-PGKPSXLWSA-N 256.386 2.492 0 1 CEAF CC1(C)OC(NC2CCCCC2)=NS(=O)(=O)C1(C)C 96273937 GRPZMDHUYUKYNP-UHFFFAOYSA-N 288.413 2.182 0 1 CEAF C[C@@H]1C(=O)C[C@@H]2C(=C3CC(C)(C)C[C@@H]31)CO[C@@H]2O 238770103 CRJFCBSBKFWULV-KSQLKPTDSA-N 250.338 2.293 0 1 CEAF O[C@@]12[C@@H]3[C@H]4C[C@H]5[C@@H]6[C@@H]4[C@@H]1[C@@H]6[C@@H]([C@H]53)N2Cc1ccccc1F 261114308 IMRYAGOXASAULY-ZUPNGJGQSA-N 283.346 2.086 0 1 CEAF CC(C)[C@@H](O)CC[C@](C)(O)c1ccc(C(=O)O)cc1O 473134766 CUDGWHYJFVSILF-WFASDCNBSA-N 282.336 2.095 0 1 CEAF CCOC(=O)[C@@]1(C)[C@H](c2ccccc2)N(C)C(=O)N[C@@H]1C 473154615 JICOBXFZYYWIAI-PVXIVEMSSA-N 290.363 2.341 0 1 CEAF O=C1NC(=O)c2cc3c(cc21)cc(-c1ccccc1)n3O 653850963 CYSSUYWYWFDEGM-UHFFFAOYSA-N 278.267 2.429 0 1 CEAF COc1ccc2nc([C@]3(N)C[C@H]3c3ccccc3F)[nH]c2n1 587157909 VKAMBVNCWBCHTH-QFYYESIMSA-N 298.321 2.447 0 1 CEAF N=c1[nH]ccc2nc(CCC(=O)c3ccc(F)cc3)[nH]c12 587162102 CMMFBCKEOQOHHO-UHFFFAOYSA-N 284.294 2.325 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ncccc1O)O2 587394024 PNHIWBLUAYWVSB-ZDUSSCGKSA-N 270.288 2.384 0 1 CEAF Nc1ccnc2[nH]c([C@]3(N)C[C@@H]3c3ccccc3F)nc12 587157330 SNQLETAQBHIVJH-PSLIRLAXSA-N 283.310 2.021 0 1 CEAF CCOC(=O)C[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587397727 ANALMPJLCBENRQ-OAHLLOKOSA-N 277.320 2.254 0 1 CEAF CCc1ccccc1NC(=O)c1nc2c(O)nccc2[nH]1 587240656 HDRPBILSQKYFPC-UHFFFAOYSA-N 282.303 2.478 0 1 CEAF CC(C)NC[C@H](O)COc1ccc(O)c2c1CCCC2 169319531 SLJQHWRZECBGJS-LBPRGKRZSA-N 279.380 2.009 0 1 CEAF CO[C@@]1(C)Oc2cc(O)cc3cc(C)nc(c23)C1=O 169612597 MQQYHSBZXCCKJH-AWEZNQCLSA-N 259.261 2.187 0 1 CEAF C(#Cc1[nH]nc2ccc(-c3nn[nH]n3)cc12)c1ccccc1 164790772 FIXZRZISEHLVJE-UHFFFAOYSA-N 286.298 2.143 0 1 CEAF N#CN1CC[C@H](NC(=O)c2ccc(-c3ccncc3)cc2)C1 1857557941 JCQSDWYGPKZKOA-INIZCTEOSA-N 292.342 2.034 0 1 CEAF CCOC(=S)NCCCC(=O)NCCc1ccccc1 1857602470 SLRPPAGFXFDXLD-UHFFFAOYSA-N 294.420 2.037 0 1 CEAF O=C1N[C@@H](c2c[nH]nc2-c2ccccc2)Nc2cnccc21 1857745040 XAOLOGDYNWABQY-HNNXBMFYSA-N 291.314 2.326 0 1 CEAF CN(C)[C@@H](CNC(=O)NC1CCCCC1)c1cccnc1 59833752 RWFNFUMUAWTATD-HNNXBMFYSA-N 290.411 2.316 0 3 CEAF Fc1ccccc1Cn1cnc2c(N3CCC3)ncnc21 25968157 KVLXJKYTCHMPQQ-UHFFFAOYSA-N 283.310 2.224 0 1 CEAF Nc1cccc(O)c1NC(=O)Cc1ccc(F)cc1 28713959 UFHKJIXCPANSIN-UHFFFAOYSA-N 260.268 2.295 0 1 CEAF Nc1ccccc1NC(=O)c1c(O)c2ccccc2oc1=O 43078606 WEXBFJSBPXTXLP-UHFFFAOYSA-N 296.282 2.333 0 1 CEAF CN(C)c1ccc(N2Cc3cccc(C(N)=O)c3C2=O)cc1 45394144 JXYKLBCHVFMBRJ-UHFFFAOYSA-N 295.342 2.012 0 1 CEAF O=C(O)CCCCC(=O)NC[C@@H]1CCCN2CCCC[C@@H]12 238765363 YCIRGKSLTJKAHS-KBPBESRZSA-N 296.411 2.012 0 1 CEAF C[C@H]1CC(=O)[C@@]23CCCN4CCC[C@]2(C4)[C@@H](O)C[C@H]3C1 238760635 VALUWIQMFMRUMN-BJMQQELFSA-N 277.408 2.229 0 1 CEAF O=C(CO)[C@@H](/C=C/c1ccc(O)cc1)c1ccc(O)cc1 238763739 RJZJWQWXSFCNEG-VSRBDQBUSA-N 284.311 2.456 0 1 CEAF C[C@@H](NCc1ccc(OCCc2ccccc2)cc1)C(N)=O 95535759 JZXUSMCVOSHXHD-CQSZACIVSA-N 298.386 2.272 0 1 CEAF N[C@@H](c1nc2ccnc(Br)c2[nH]1)C1CC1 587255904 TYPPXYAGUTWMBZ-SSDOTTSWSA-N 267.130 2.130 0 1 CEAF C[C@@H](Oc1ccc(F)cc1)c1nc2c(O)nc(O)nc2[nH]1 587168264 DNFNCJNHJFPCTD-ZCFIWIBFSA-N 290.254 2.043 0 1 CEAF Oc1nncc2nc([C@H]3Cc4cc(Cl)ccc4O3)[nH]c12 587079302 CDZZHNWUICICEG-SNVBAGLBSA-N 288.694 2.388 0 1 CEAF Cc1cnc2[nH]c(CS(=O)(=O)C3CCCC3)nc2c1 586925211 XCKCVESKLOWXIK-UHFFFAOYSA-N 279.365 2.124 0 1 CEAF N[C@@H](N=O)c1ccc2nc([C@H](N)c3ccsc3)[nH]c2c1 587025030 IKHKDMKUOFMEPT-NEPJUHHUSA-N 287.348 2.396 0 1 CEAF COc1cc2nc([C@@H]3COc4ccccc4O3)[nH]c2cn1 586919001 VWVFLIKVQLEGCM-ZDUSSCGKSA-N 283.287 2.479 0 1 CEAF Nc1ncnc2[nH]c([C@H]3C[C@]34CCc3ccccc34)nc12 586887272 HTKHUSVKIJUEBZ-BZNIZROVSA-N 277.331 2.307 0 1 CEAF O=C(O)c1ccccc1/C=C\c1nc2cncnc2[nH]1 586881268 VFONPRMZTPSFMK-WAYWQWQTSA-N 266.260 2.222 0 1 CEAF CC1(C)OC(C)(C)C(=O)N(Cc2ccccc2)C1=O 169347680 DQEOQHDRORCMST-UHFFFAOYSA-N 261.321 2.129 0 1 CEAF Cc1c(C(=O)Nc2ccc(F)cc2)sc(N)c1C(N)=O 1857586717 OZHXWMNWPYSZLL-UHFFFAOYSA-N 293.323 2.129 0 1 CEAF Cc1ccc(Nc2nc3[nH]ncc3c(=O)[nH]2)cc1Cl 13518245 OCMAUAUZRWZQCV-UHFFFAOYSA-N 275.699 2.352 0 1 CEAF Cc1cc(OC[C@H]2CCO2)cc(C(=O)Nc2ccccn2)n1 1857564675 DGVFOFMNQREZRY-GFCCVEGCSA-N 299.330 2.205 0 1 CEAF N=c1[nH]c(=N)c2nc(/C=C/Cc3ccccc3)ccc2[nH]1 1857756445 IUMGVDZDUMIMPF-XBXARRHUSA-N 277.331 2.106 0 1 CEAF CCOC(=O)c1ccc(N[C@@H](C)C(=O)OCC)cc1 29213782 MTZMDPYQDSJORW-JTQLQIEISA-N 265.309 2.227 0 1 CEAF CS(=O)(=O)c1ccc(O)c(C(=O)Nc2ccccc2)c1 26735904 RVHIDLQDINPOIA-UHFFFAOYSA-N 291.328 2.048 0 1 CEAF COC1=C2C[C@@H](C(C)(C)O)O[C]2N(C)c2c(O)cccc21 2356316622 CAFPUTMDISTFMS-LBPRGKRZSA-N 290.339 2.249 0 1 CEAF NC(=O)c1sc2nc(-c3nccs3)ccc2c1N 64527056 PQQANVPSMGCLIJ-UHFFFAOYSA-N 276.346 2.101 0 1 CEAF Nc1nc(C2CCCC2)cc(N2CC[C@@]3(CCCN3)C2)n1 114199784 BJCCJZOEFDQQHO-INIZCTEOSA-N 287.411 2.049 0 1 CEAF C[C@H]1[C@@H]2CC(C)(C)CC2=C(CO)[C@H]2CO[C@@]1(O)C2 2356845167 OCCNGXNBYBIRIG-DDIVZENXSA-N 252.354 2.086 0 1 CEAF O=C(C1CCCC1)N1CC(=O)N2CCc3ccccc3[C@H]2C1 39434572 JGIKIBLSNIFOGF-MRXNPFEDSA-N 298.386 2.145 0 1 CEAF COc1ccc(OC)c(-c2ccccc(O)c2=O)c1 32255233 FJYSWTJLXWKKCF-UHFFFAOYSA-N 258.273 2.437 0 1 CEAF O=C1NC(=O)[C@H](c2cccc3ccccc23)N2CCC[C@@H]12 96939105 WVJBHDSBECLUHD-GJZGRUSLSA-N 280.327 2.002 0 1 CEAF CC(C)(O)[C@@H]1CCC[C@@]2(C)[C@H](O)CC[C@](C)(O)[C@H]12 238783626 ZPDHVDPIZLFYGN-FPVZYODXSA-N 256.386 2.086 0 1 CEAF CNC1=N[S@](=O)N=C1Nc1cc(Cl)cc(Cl)c1 253664522 KDZIQCFOZRZDES-KRWDZBQOSA-N 291.163 2.014 0 1 CEAF CNc1ccccc1-c1ccc2c(O)nc(O)nc2n1 587553227 GBODMHZDLTZXFJ-UHFFFAOYSA-N 268.276 2.145 0 1 CEAF C[C@H]1CCO[C@H](c2nc3ccc(-n4cnnn4)cc3[nH]2)C1 586917228 OGRGXKGPZRJUJG-ZANVPECISA-N 284.323 2.026 0 1 CEAF NC(=O)c1ccc2[nH]c(-c3n[nH]c4c(F)cccc34)nc2c1 587175995 DSJWLCYJACCPNG-UHFFFAOYSA-N 295.277 2.344 0 1 CEAF OCc1ccc(-c2nc3nc(Cl)c[nH]c-3n2)cc1 586895372 FZOWRAHLBVIXDM-UHFFFAOYSA-N 260.684 2.117 0 1 CEAF CNC(=O)[C@@H]1C[C@H]1c1nc2ccc(C(C)(C)C)nc2[nH]1 587234418 FVNKOCPMGUUOCE-RKDXNWHRSA-N 272.352 2.105 0 1 CEAF O=S(=O)(O)c1ccc2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c2c1 587967737 RKZVULXTWLPDKG-IQJOONFLSA-N 290.344 2.489 0 1 CEAF CCOC(=O)[C@H]1C[C@@]2(C=C1C)NCCc1ccc(O)cc12 963353379 RJZDSCKWBIRLSB-WMLDXEAASA-N 287.359 2.263 0 1 CEAF CCCOC(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1 13220015 KXMQFXVGPCUWIB-UHFFFAOYSA-N 277.280 2.308 0 1 CEAF COc1cccc(CN[C@@]23O[C@H]4[C@@H]5[C@@H]6[C@H]([C@@H]7C[C@@H]6[C@@H]4[C@@H]72)[C@@H]53)c1 169362933 BVSAGBIUPBGQAE-UTBADYETSA-N 295.382 2.268 0 1 CEAF CCn1cc(C(N)=O)c(=O)c2ccc(-c3ccncc3)cc21 13626 YTCZSNOKHCBSNY-UHFFFAOYSA-N 293.326 2.182 0 1 CEAF Cc1ccccc1CNC(=O)c1ccc(N)cc1C(=O)O 4661701 RYIIKICNRBHHLD-UHFFFAOYSA-N 284.315 2.205 0 1 CEAF CCCC[C@]1(C2=NCCN2)COc2ccccc2O1 26002718 IAQQNTUSHSWGHF-OAHLLOKOSA-N 260.337 2.389 0 1 CEAF C=CS(=O)(=O)N(Cc1ccccc1)[C@H](CO)CC(C)C 36383138 ARVWRWCDQYWBPW-HNNXBMFYSA-N 297.420 2.369 0 3 CEAF C[C@@H]1CCCN1CCc1ccc(-c2ccc(=O)n(C)n2)cc1 72316411 OLADFXRHWWGOMN-CQSZACIVSA-N 297.402 2.474 0 1 CEAF CC(C)[C@@H]1/C=C/[C@](C)(O)CC/C=C(/CO)C[C@H]1O 238775006 KNKUQTYESRPETI-CPQUPJPTSA-N 254.370 2.029 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ncc[nH]1)O2 587395387 BYFRCAMNSHOMAR-CQSZACIVSA-N 257.293 2.181 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cncnc1)O2 587394230 FAVRPHYLUOPYOL-CYBMUJFWSA-N 255.277 2.074 0 1 CEAF Cc1ccc(CCc2nc3cnncc3[nH]2)cc1N 587250136 IDALPHUILGUNHH-UHFFFAOYSA-N 253.309 2.029 0 1 CEAF Nc1ccc(C(=O)CCc2nc3ccc(CO)cc3[nH]2)cc1 587251232 CWOAEASJFMNPHB-UHFFFAOYSA-N 295.342 2.453 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@H]1CCCCN1)O2 587400809 OWBVTXYUDGBROA-ZBFHGGJFSA-N 274.364 2.443 0 1 CEAF CC(C)(C)OC(=O)N[C@H](c1ccc(F)cc1)[C@H](N)N=O 957653516 FZVJIXRQZYBKEC-GHMZBOCLSA-N 283.303 2.443 0 1 CEAF Cc1cccc(-c2cn(C[C@H]3COC(C)(C)O3)nn2)c1 1772629465 QLDLVMKKXDKTHI-ZDUSSCGKSA-N 273.336 2.405 0 1 CEAF Cc1cc(O)cc2cc3c(c(O)c12)C(=O)C[C@@H](O)C3 13311696 AVKVKSCGQRKETC-NSHDSACASA-N 258.273 2.049 0 1 CEAF O[C@@H](Cn1cncn1)Cn1c2ccccc2c2ccccc21 1857654393 UNWHTNRSAJRRPL-ZDUSSCGKSA-N 292.342 2.447 0 1 CEAF NC(=O)c1cc(-c2ccccc2C(F)(F)F)no1 266269 RGNDURVAHRXASV-UHFFFAOYSA-N 256.183 2.459 0 1 CEAF Cc1cccc(CNc2nc3nc(C)cc(O)n3n2)c1 6207099 UXVGCXSKIYACBN-UHFFFAOYSA-N 269.308 2.059 0 1 CEAF O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)C1=CCCC1 28648678 OFYBMDPUFRBFOA-INIZCTEOSA-N 298.386 2.404 0 1 CEAF CC[C@@H](C)C(=O)C1=C(O)[C@H](O)[C@@H](CC=C(C)C)C1=O 114656721 VIJKTIGOVWBPEV-ISTVAULSSA-N 266.337 2.330 0 1 CEAF in-vitro COC(=O)C1=CCC2=C(C)C(=O)O[C@@]2(O)CC(C)=CCC1 2356614153 JJBYNXWWHZATHW-INIZCTEOSA-N 292.331 2.168 0 1 CEAF CN(C)c1ncnc2[nH]cc(-c3cccc(CO)c3)c12 210747563 FALGNGIGJAIJGO-UHFFFAOYSA-N 268.320 2.183 0 1 CEAF COc1ccc(OC)c(-c2ccc3c(N)nc(N)nc3c2)c1 141621837 IFLADHLPWSCQJK-UHFFFAOYSA-N 296.330 2.478 0 1 CEAF CC(C)(C)c1ccc(-c2cc(CNC(=N)N)ncn2)cc1 95579062 SYBBBKSBZURCAU-UHFFFAOYSA-N 283.379 2.424 0 1 CEAF CC(=O)N1CCCn2nc(COc3ccccc3)c(F)c21 473145732 BMDPGHXZAPGTPR-UHFFFAOYSA-N 289.310 2.358 0 1 CEAF N[C@@]1(c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)CCOC1 587247640 VOHIHDRBLSBEMW-NSHDSACASA-N 289.232 2.295 0 1 CEAF N[C@@H]1CC[C@H](c2nc3ccnc(Br)c3[nH]2)C1 587246329 GMUWPOORTCNOLM-NKWVEPMBSA-N 281.157 2.315 0 1 CEAF NC1CCC(c2nc3cnc(C(F)(F)F)[nH]c-3n2)CC1 587256957 WZOUDVIWXGBPHG-UHFFFAOYSA-N 285.273 2.308 0 1 CEAF COc1cc2c3c(c1)O[C@]1(CCN4CCC[C@@H]41)[C@@H](C2)C3=O 587437095 DCANNFHUPNXAFP-DXCKQFNASA-N 285.343 2.050 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@H]3CC[C@H]1N3)O2 587398525 DYQWUZAQASSQPE-HQQWDMGQSA-N 272.348 2.196 0 1 CEAF NC(=O)c1cccc2nc(CCc3cccc(O)c3)[nH]c12 586896285 OIRDSRBOEVRWQC-UHFFFAOYSA-N 281.315 2.153 0 1 CEAF C[C@H](Cc1nc2ccnc(Br)c2[nH]1)N(C)C 587190576 IMESKIQXOQBPBK-SSDOTTSWSA-N 283.173 2.213 0 1 CEAF CN1C(=O)C[C@@H]2CN[C@@](C)(c3ccccn3)c3cccc1c32 963024746 LPLCXMJMLUSEAY-KZULUSFZSA-N 293.370 2.398 0 1 CEAF c1ccn2c3c(nc2c1)CCN[C@@]31CCN[C@@H]2CCCC[C@H]21 962988441 YQRVKGGMEHBRLG-HBUWYVDXSA-N 296.418 2.227 0 1 CEAF Clc1ccc(-n2nnc(-c3cccnc3Cl)n2)cn1 13545583 BRPMLPWIXTVLLF-UHFFFAOYSA-N 293.117 2.426 0 3 CEAF C(=C/c1cncc(OC[C@@H]2CCN2)c1)\c1ccncc1 14957593 ZZFNJIRAGPTYIN-YLSAJCSVSA-N 267.332 2.388 0 1 CEAF C[C@]12CCC[C@H](O)[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]12)[C@@](O)(CO)C3 2356356441 BMOGLKGVEPTWEO-MRMCGTTGSA-N 294.435 2.477 0 1 CEAF CC(C)C[C@@H](N)C(=O)C[C@H](Cc1ccccc1)C(=O)O 28769906 SGMZGZICZKFASN-UONOGXRCSA-N 277.364 2.263 0 1 CEAF OC[C@@H]1C[C@@H]2COCN3CCC[C@]4(CCCC[C@H]14)[C@@H]23 2356768816 RXMOFQMQVNFTLE-GCSSGZNBSA-N 265.397 2.244 0 1 CEAF C[C@@H]1C=CC(C)(C)[C@H](O)CC[C@@](C)(O)[C@H](O)CC1 2356804445 JFKQGTYSPILQGO-KYEXWDHISA-N 256.386 2.252 0 1 CEAF CCC(=O)Nc1ccc(OC[C@H](O)[C@H](C)NC(C)C)cc1 28769539 ZKKHZWXHBQYNRM-WFASDCNBSA-N 294.395 2.161 0 1 CEAF NN1C(=O)[C@@H](c2ccccc2)C[C@H](c2ccccc2)C1=O 73198971 AWPUIBNXFSCXLO-HUUCEWRRSA-N 280.327 2.187 0 1 CEAF CC(=O)CC/C(O)=C(/[N+]#N)S(=O)(=O)c1ccccc1 138527962 BFWDPFYZRGQETC-VAWYXSNFSA-O 281.313 2.410 0 1 CEAF Cc1cccc2[n+]1[C@H]1[C@@H]3O[C@H](c4ccccc43)[C@@H]1[S@@](=O)N2 195466290 ZPAVLTKGUPNJKP-XFPUZKTBSA-O 299.375 2.108 0 1 CEAF COc1cc2c3c(c1)O[C@]1(CCC[C@@H](N)C1)[C@@H](C2)C3=O 587434489 WFLCANWXCYWMCF-XAGWURHQSA-N 273.332 2.083 0 1 CEAF CC(=O)[C@H](c1cc2c3c(cccc3n1)CC2)[C@@H]1CCC(=O)N1 587211747 KYRNMZAKZCBAPL-YOEHRIQHSA-N 294.354 2.285 0 1 CEAF CNC(=O)[C@@H]1C[C@H]1c1nc2c(Cl)cnc(Cl)c2[nH]1 587234959 KDHYODTXVGXLGD-RFZPGFLSSA-N 285.134 2.114 0 1 CEAF C[C@@H](Cc1nc2ccc(Br)nc2[nH]1)N(C)C 587190252 GSHRTVICMPNQLI-ZETCQYMHSA-N 283.173 2.213 0 1 CEAF CC[C@H](C)[C@]1(C(=O)O)CC(=O)c2cc(C)cc(N)c2O1 587406312 GBWSMJFMULUZAN-VFZGTOFNSA-N 277.320 2.412 0 1 CEAF CCOCCOCc1nc2ccc(F)c(F)c2[nH]1 587778795 PWMFPKSDFCURBO-UHFFFAOYSA-N 256.252 2.394 0 1 CEAF COc1nccc2nc([C@H](C)n3cc(Cl)cn3)[nH]c12 587082909 YNUUYHOXDOOMQD-ZETCQYMHSA-N 277.715 2.426 0 1 CEAF CC[C@H](C)[C@H]1CN=C(N)N1CCc1cccc(F)c1 12726998 FBBZOKNCVYWTCP-SMDDNHRTSA-N 263.360 2.413 0 3 CEAF Cc1noc(-c2ccc(C(=O)O)[nH]2)c1Br 1653625 ZOXJKUCAAUOHED-UHFFFAOYSA-N 271.070 2.439 0 1 CEAF CC1=C[C@@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)O)cc3)C(=O)[C@H]21 4162330 BFZYKSUOVXOYEG-FMKGYKFTSA-N 297.310 2.086 0 1 CEAF c1cc(-c2nc3ccc(-n4ccnc4)nc3[nH]2)ccn1 4770075 WXWNUEXWZTXSDQ-UHFFFAOYSA-N 262.276 2.206 0 1 CEAF O=C1O[C@H](CO)C=C1c1ccc(Cl)c(Cl)c1 6525079 HZSJOQGYIUOZOW-ZETCQYMHSA-N 259.088 2.295 0 1 CEAF O=c1c2cccnc2nc(O)n1Cc1ccc(Cl)cc1 9831035 GGAOEEDTVSZQDD-UHFFFAOYSA-N 287.706 2.199 0 1 CEAF O=C(O)[C@H]1CCc2sc(CCn3ccnc3)cc2C1 28259282 OYXAOPYYZONIDE-JTQLQIEISA-N 276.361 2.377 0 1 CEAF CCCc1ccc(OC)c2c(O)c3nnnc-3oc12 26569390 QRZOKWRQEFPBKB-UHFFFAOYSA-N 259.265 2.389 0 1 CEAF OC1([C@H](CN2CCNCC2)c2cccs2)CCCCC1 49113265 IWXNUOQJTVYMHH-CQSZACIVSA-N 294.464 2.432 0 1 CEAF COC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1 40565743 AUEGQRDPEGTAPP-UHFFFAOYSA-N 295.294 2.203 0 1 CEAF CCC(=O)NCCc1c(C2CC2)nn2ccc3c(c12)CCO3 43195636 UDDSCLMAPHXJFI-UHFFFAOYSA-N 299.374 2.215 0 1 CEAF Nc1ccccc1-c1nnc(C(=O)NC2CCCCC2)o1 42922413 DAWXVAIHGJMRRA-UHFFFAOYSA-N 286.335 2.381 0 1 CEAF CCCOc1cc(C)c(N(C)C(=O)CN)c(C)c1 82312593 FWCCKLIBOKNETL-UHFFFAOYSA-N 250.342 2.014 0 1 CEAF CCC[C@@H](C)Nc1nc(N(C)CCN(C)C)ncc1C 82201925 LFAOCPXQYDFWMP-CYBMUJFWSA-N 279.432 2.383 0 1 CEAF Oc1ccc2[nH]c3ncnc(NC4CCOCC4)c3c2c1 221384356 AUGPTLFQFITAEY-UHFFFAOYSA-N 284.319 2.408 0 1 CEAF Fc1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cc1F 220736800 FEDHAGZLNABCQU-HNNXBMFYSA-N 290.317 2.490 0 1 CEAF C[C@H]1CCC/C=C/CC[C@H](O)CC[C@@H](O)/C=C/C(=O)O1 85488914 UAWWEDXWNRUZCZ-UDYYZHIBSA-N 282.380 2.497 0 1 CEAF biogenic,in-vitro NC(=O)Nc1ccc(-c2nc3nc(Cl)c[nH]c-3n2)cc1 587243747 PYHITQQWWVSDDP-UHFFFAOYSA-N 288.698 2.116 0 1 CEAF Nc1ncnc2[nH]c(CSCc3ccsc3)nc12 587026384 UPAPIDLTDYIKKZ-UHFFFAOYSA-N 277.378 2.430 0 1 CEAF CC(=O)[C@H](C)[C@]1(c2ccccc2)c2nn(C)cc2CCN1C 963953974 DZBVIHJZCDGZIW-UGSOOPFHSA-N 297.402 2.377 0 1 CEAF Cc1sc2c(c1C)CCN[C@@]21CC(=O)C[C@@H](C(=O)O)C1 963014943 WEOLMNDPKHLHDW-BMIGLBTASA-N 293.388 2.160 0 1 CEAF NC(=O)N1CCc2sccc2[C@]12CCc1cccnc12 962713916 PXAHVERUNOZMHD-HNNXBMFYSA-N 285.372 2.270 0 1 CEAF O=c1c2c(-c3ccccc3)csc2nc(O)n1O 1857644179 MRHQBMPZNODPQD-UHFFFAOYSA-N 260.274 2.068 0 1 CEAF CC(C)Cn1c(=O)c2c(c3ccccc31)O[C@H](C)C(=O)N2 2921998 QROOHCCIKGFUNB-SNVBAGLBSA-N 286.331 2.377 0 3 CEAF O=C(OCc1cccc(O)c1)c1ccc(O)cc1O 66074797 FWZUAJZPNDDOHE-UHFFFAOYSA-N 260.245 2.160 0 1 CEAF Cc1ccc2c(c1)C(=O)N(COC(=O)c1ccccc1)C2=O 28008400 NFIJDUSHHYWTMD-UHFFFAOYSA-N 295.294 2.406 0 1 CEAF C[C@H]1CNC[C@H]2c3cccc(C(F)(F)F)c3C(=O)N12 28604275 MNIPSARJNABKIZ-XVKPBYJWSA-N 270.254 2.194 0 1 CEAF CC(=O)O[C@@H]1C[C@H](O)C2=CCC[C@H](C)[C@@]2(C)[C@H]1C(C)=O 2356811328 BNAOAWWKIDQKAF-RCUAOCEUSA-N 280.364 2.251 0 1 CEAF C[C@]12OC[C@](C)(O1)[C@@H]1CC[C@]3(C)CC[C@@H](O)[C@]23C1 39122493 LKEZYVLTHMLNIH-JNWWKETESA-N 252.354 2.469 0 1 CEAF C(=C\c1cncc(O[C@H]2CCNC2)c1)\c1ccncc1 84581607 BEJGILHFZNTYCX-OYADATRGSA-N 267.332 2.388 0 1 CEAF Fc1cccc(CCN[C@@]23O[C@H]4[C@H]5[C@@H]2[C@H]2C[C@@H]5[C@@H]5[C@@H]2[C@@H]3[C@H]45)c1 195259678 CWYDYWFZPBTTIM-QUNQGSTOSA-N 297.373 2.441 0 1 CEAF C[C@H](O)c1ncc(-c2nc3ccc(C(=N)N)cc3[nH]2)s1 587021111 FONRGMIYCQXMLE-LURJTMIESA-N 287.348 2.024 0 1 CEAF O=c1c2cc(Cl)ccc2cnn1-c1ccc(Cl)nn1 587651326 HDYONIBGVOLHKJ-UHFFFAOYSA-N 293.113 2.483 0 1 CEAF O=C(CCc1nc2cncnc2[nH]1)c1ccc(F)cc1 587162064 BRDTWXUWYCSCRM-UHFFFAOYSA-N 270.267 2.308 0 1 CEAF COc1cc2c3c(c1)O[C@]1(CCCn4cncc41)[C@@H](C2)C3=O 587434890 BQILHARDAJLSJM-YVEFUNNKSA-N 296.326 2.328 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnc3ncccn13)O2 587394067 QCGWBHSBOCUREF-AWEZNQCLSA-N 294.314 2.326 0 1 CEAF CN1C(=O)C[C@@H]2CN[C@](C)(c3ccccn3)c3cccc1c32 963024750 LPLCXMJMLUSEAY-XIKOKIGWSA-N 293.370 2.398 0 1 CEAF CCc1ccc(Nc2nc3nonc3nc2O)cc1 71783188 QTNORQFNICHIOP-UHFFFAOYSA-N 257.253 2.024 0 1 CEAF CCC(=O)N1[C@H](c2ccc(OC)cc2)SC[C@H]1C(=O)O 5035992 MKUKLTJHODEZEY-AAEUAGOBSA-N 295.360 2.132 0 3 CEAF COc1cccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@H]2C3)c1 13151948 BIZXJOLLOODDNH-DJBIQUGXSA-N 287.315 2.157 0 1 CEAF C[C@H]1Cc2ccccc2-c2cc(=O)c(C(=O)O)cn21 13609766 WMJNBEIEVDGJDE-VIFPVBQESA-N 255.273 2.331 0 1 CEAF COC1=CC(=O)O[C@H](CCc2ccc(OC)cc2)C1 14886652 IZGFAKZIDOQLHS-CYBMUJFWSA-N 262.305 2.474 0 1 CEAF endogenous,in-man COc1ccc2c3ccnc(C)c3n(CCC(N)=O)c2c1 1857606652 IJSTUVJJKWXDAO-UHFFFAOYSA-N 283.331 2.382 0 1 CEAF C[C@H](c1cccc(C(F)(F)F)c1)c1cc(=O)c(=O)[nH][nH]1 205745339 KZLXXHVRWAPMOL-SSDOTTSWSA-N 284.237 2.234 0 1 CEAF c1ccn2cc(-c3ccc(C4=NCCN4)cc3)nc2c1 6494063 PMXYWXSYSNAGQO-UHFFFAOYSA-N 262.316 2.351 0 1 CEAF Oc1ccc(C2=c3ccc4n3[C@@H]3C(=CC=4)CCC[C@@H]23)cc1 26472319 UHOIOZRAGSKRRK-QFBILLFUSA-N 275.351 2.468 0 1 CEAF CCOC(=O)[C@@]1(C)CCN1C(=O)c1ccc(C)cc1 61896105 YORMVUUAARMRDN-OAHLLOKOSA-N 261.321 2.163 0 3 CEAF CC(C)[C@]1(O)C[C@]2(C)[C@@H](C)CCC(=O)[C@H]2CC1=O 2356789438 DHFJOJSLTRAUFK-RBDSIQFVSA-N 252.354 2.358 0 1 CEAF O=c1[nH]c2nonc2nc1Nc1ccc2ccccc2c1 1911576352 APASAQXZHPUCBH-UHFFFAOYSA-N 279.259 2.203 0 1 CEAF Cn1c2c(c3cc(O)ccc31)CCc1nccnc1-2 40763103 GELXKAWSLQUSEY-UHFFFAOYSA-N 251.289 2.440 0 1 CEAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCNC2)N1 587795918 PDVRQZLHXRSFEC-SDBXPKJASA-N 299.187 2.311 0 1 CEAF O=C(/C=C\c1nc2cnncc2[nH]1)Nc1ccccc1 587243707 HIOJXAXUQZTVSD-SREVYHEPSA-N 265.276 2.005 0 1 CEAF NC(=O)c1cccc2[nH]c(C(=O)CCc3ccccc3)nc12 587953779 TVSMTORIEFCFQS-UHFFFAOYSA-N 293.326 2.477 0 1 CEAF COC(=O)c1ccc2nc(-c3occ4c3CCC4)[nH]c2n1 586904972 FKDUHTYBFCASPL-UHFFFAOYSA-N 283.287 2.493 0 1 CEAF Nc1cncc(-c2nc3c(F)cnc(Cl)c3[nH]2)c1 587253523 BGUVSOCBUXRNCA-UHFFFAOYSA-N 263.663 2.395 0 1 CEAF CC(C)(C)c1ccc2nc([C@@H](N)CP(=O)(O)O)[nH]c2c1 586923418 UBFJVKIETOWYCY-VIFPVBQESA-N 297.295 2.038 0 1 CEAF C=C1C=C(C)N2C(=N1)NN=C2c1c(N)cccc1Cl 957586837 OTFPCXLISRLWHN-UHFFFAOYSA-N 273.727 2.276 0 1 CEAF CN(C(=O)Nc1cccc(Cl)c1)[C@H]1CCN(C#N)C1 1857552716 MSZLDQCXRMELOS-LBPRGKRZSA-N 278.743 2.359 0 1 CEAF CN1C[C@@H]2C[C@@H]1C[C@H](N1C(=O)Cc3ccccc31)C2 101376230 ZGOZTVRSYXOVHK-MRVWCRGKSA-N 256.349 2.058 0 1 CEAF C[C@H]1CC[C@H](Nc2ccccc2)c2ncc(C(=O)O)c(=O)n21 29317690 ZGWUZIIWJMCZMO-GWCFXTLKSA-N 299.330 2.450 0 1 CEAF Cn1cc(-c2ccnc(N3CCOC4(CCCC4)C3)n2)cn1 23478717 OZOQVZNDBBFSCW-UHFFFAOYSA-N 299.378 2.027 0 1 CEAF COC(=O)C[C@](C)(O)C=C[C@@H](CCC(C)=O)C(C)C 2356581273 QKMRLNALOSVLPT-UKRRQHHQSA-N 270.369 2.498 0 1 CEAF CCOC(=O)[C@H]1CCCCN1C(=S)C(=O)CC(C)C 26957262 JPYGLLCEDZWBQX-LLVKDONJSA-N 285.409 2.347 0 1 CEAF Cc1cc2oc(=O)c(C)c-2cc2c1[C@H](O)C[C@]2(C)O 2356802728 WJFLVAGSQYAIPO-ABAIWWIYSA-N 260.289 2.006 0 1 CEAF C[C@@H]1[C@@H]2CC(C)(C)CC2=C(CO)[C@H]2CO[C@@]1(O)C2 2356845168 OCCNGXNBYBIRIG-OZWUEAAUSA-N 252.354 2.086 0 1 CEAF COc1cc(O)c2c(c1)CCC[C@H](O)C[C@@H](C)OC2=O 2356848377 PEGGHAQICITZMB-KOLCDFICSA-N 280.320 2.033 0 1 CEAF N[C@@H](Cc1ccc(O)c(-c2ccccc2)c1)C(=O)O 219723286 BMDFCYBYVXHBMV-ZDUSSCGKSA-N 257.289 2.014 0 1 CEAF O=C1c2cc(O)ccc2-c2c1c1ccccc1[nH]c2=O 71333256 FXTKAGYTXYQNHN-UHFFFAOYSA-N 263.252 2.445 0 1 CEAF c1ccc(C2=NO[C@H](c3ccc4c(c3)OCO4)O2)nc1 72118138 BVICUUDHJMNHMC-CQSZACIVSA-N 270.244 2.218 0 1 CEAF O=c1c2sccc2ncn1Cc1cc(C2CC2)[nH]n1 32529704 DLWWITUJZLZPJM-UHFFFAOYSA-N 272.333 2.107 0 1 CEAF CN(CCN)c1nc(-c2ccncc2)cc2cnccc12 95563941 AJFLRCLZEMUXCH-UHFFFAOYSA-N 279.347 2.087 0 1 CEAF Cn1cccc1C(=O)n1ncc2ccc(Cl)cc2c1=O 587652914 NUBNUJRZAJECON-UHFFFAOYSA-N 287.706 2.077 0 1 CEAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CC(N)C2)N1 587749051 ZZHBYFLVZMWTMG-LHROUJJASA-N 299.187 2.439 0 1 CEAF COc1cc2c3c(c1)O[C@@]1(CCOC[C@H]1C)[C@@H](C2)C3=O 587452513 DMJMQXKXEYBVPK-RCAYSMOQSA-N 274.316 2.238 0 1 CEAF COc1cc2c3c(c1)O[C@]1(CCO[C@H](F)C1)[C@@H](C2)C3=O 587427076 GSYIBMIVJQOPHG-WBIUFABUSA-N 278.279 2.287 0 1 CEAF COC(=O)[C@@H]1C[C@H]1c1ccc(-c2nc3ncc[nH]c-3n2)cc1 587784449 HCYKRGADJFOABL-NWDGAFQWSA-N 294.314 2.248 0 1 CEAF COc1ccc(Cc2nc3cccc(C(N)=O)c3[nH]2)c(F)c1 587149988 XPCZTYYTYQIUPK-UHFFFAOYSA-N 299.305 2.400 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)[C@H](c1ccoc1)CCC3 587561366 PZKDQDOICVLTBG-JTQLQIEISA-N 283.287 2.497 0 1 CEAF CC(=O)C[C@@]1(C2CC2)NCCc2c1c(C(C)C)nn2C 962917252 LXLNZMMAFOBXBJ-INIZCTEOSA-N 275.396 2.274 0 1 CEAF CN[C@@H]1Cc2c[nH]c3cccc(c23)[C@H]1/C=C(\C)C(=O)O 13385431 TZLYAPAOEFQZDW-SVTFUTLMSA-N 270.332 2.427 0 1 CEAF COc1ccc(SC)c2c1C[C@]1(CC2)CN=CN1 13743740 XFZHTDCUJGWEIN-CQSZACIVSA-N 262.378 2.276 0 1 CEAF Cc1ccc([C@]23COCC[C@H]2CSC(N)=N3)c(F)c1 169711627 FSSKXZAKBHTMFR-HZMBPMFUSA-N 280.368 2.427 0 1 CEAF CC(=O)OC[C@]12C[C@H](C[C@@H]1OC(C)=O)c1ccccc12 1630598 YSYHZIMNUXYFSP-RCBQFDQVSA-N 274.316 2.310 0 1 CEAF C[C@](N)(CC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O 26739654 DGMCKRMCYMTIPN-NSHDSACASA-N 276.119 2.368 0 1 CEAF O=[S@@](Cc1ccccc1)c1nnc(-c2ccncc2)o1 26644350 UQFQEDJOEZJKCH-HXUWFJFHSA-N 285.328 2.439 0 1 CEAF CNC(=O)c1onc(-c2ccc(Cl)cc2)c1[C@@H](C)O 2356493355 PORQQBOUKMJISS-SSDOTTSWSA-N 280.711 2.408 0 1 CEAF COc1ccc(C=CNC(=O)c2cccnc2)c(OC)c1 2356561088 OXXAVEWPQAMVRR-UHFFFAOYSA-N 284.315 2.500 0 1 CEAF COC=C(C(=O)OC)[C@H](C)[C@@H](O)C=Cc1ccccc1 2356652820 REMSURQDUDTWHG-WFASDCNBSA-N 276.332 2.400 0 1 CEAF Nc1ncnc2[nH]nc([C@H]3CCc4ccccc4C3)c12 64499334 VTESNCUIXXLASG-NSHDSACASA-N 265.320 2.208 0 1 CEAF COc1ccc2c(c1)CC[C@@H]1N=C(NC(C)=O)C[C@H]21 26261360 VIRPGLKOCYEUMR-KGLIPLIRSA-N 258.321 2.032 0 1 CEAF CCC[C@H](C)Nc1nc(N(C)CCN(C)C)ncc1C 82201927 LFAOCPXQYDFWMP-ZDUSSCGKSA-N 279.432 2.383 0 1 CEAF CNC[C@H](O)CN1c2ccccc2[C@H]2CCCC[C@H]21 195504235 CLEGTFPJUAEKOX-JGGQBBKZSA-N 260.381 2.113 0 1 CEAF Cc1nc2cc[nH]n2c(=O)c1CCc1ccccc1 138519514 LUTCZHDJICQTFT-UHFFFAOYSA-N 253.305 2.116 0 3 CEAF CC1=C2C[C@@]3(C)[C@@H](CC[C@H](O)[C@@H]3C)C[C@H]2OC1=O 85848303 CIYRSZQQVYGESH-ZWHRIJBZSA-N 250.338 2.435 0 1 CEAF in-man CC(C)(O)C1=CC[C@](C)(O)[C@H]2CC[C@@](C)(O)[C@H]2C1 238757209 SEBVZSBGRGYWSJ-NZBPQXDJSA-N 254.370 2.006 0 1 CEAF CC1(C)[C@@H](O)CC[C@@]23CO[C@H]4OCC(=CC[C@@H]12)[C@H]43 238776271 DJJQAEJJUDCQHY-RLPMIEJPSA-N 250.338 2.103 0 1 CEAF c1ccc(Cc2nnc(Cn3nnc4ccccc43)o2)cc1 653727805 HDLBFNZLZQTJLA-UHFFFAOYSA-N 291.314 2.453 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)C[C@H]1CCCC[C@H]1C3 587562306 WALNMFSEDYVHHD-DTWKUNHWSA-N 271.320 2.341 0 1 CEAF CCOC(=O)c1ccc2nc(CC3CC(N)C3)[nH]c2c1 587255350 LTJNETMJJZOJRL-UHFFFAOYSA-N 273.336 2.019 0 1 CEAF O=S(=O)(/C=C/c1nc2cnccc2[nH]1)c1ccccc1 586924189 KPWDSAIPYUWVEF-VQHVLOKHSA-N 285.328 2.403 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)C[C@@H](c1ccccc1)C3 587561850 MKEZUKOYNRNJFC-JTQLQIEISA-N 279.299 2.318 0 1 CEAF COc1ccc(-c2nc3cc(=N)[nH]cc3[nH]2)c(Cl)n1 587084305 XTCBMTIHQZGUOC-UHFFFAOYSA-N 275.699 2.094 0 1 CEAF Cc1coc([C@@]2(C)NC[C@@H]3CC(=O)N(C)c4cccc2c43)n1 963029000 MRJDJSRRJQUBBO-GTNSWQLSSA-N 297.358 2.300 0 1 CEAF NC(=O)Nc1cc(-c2ccccc2)sc1C(N)=O 27117 HKWYRLYHYBFHLL-UHFFFAOYSA-N 261.306 2.005 0 1 CEAF in-vitro CC(C)N1CCN2C(=O)N(C3CCCCC3)C[C@@H]2C1 2356317981 HEFARGMCRBKVFE-AWEZNQCLSA-N 265.401 2.149 0 1 CEAF Cc1ccc2c(c1)C(=O)N1CCS[C@@H]1C(=O)S2 6522926 AYWJIQYRCOQHDR-LLVKDONJSA-N 265.359 2.142 0 1 CEAF CC(=CCCc1ccoc1)[C@@H](O)C[C@@H](O)C(C)(C)O 2356376198 NWPQNHKPZGGAJX-UONOGXRCSA-N 268.353 2.041 0 1 CEAF N#CCC(=O)N/N=C/c1ccc(-c2cccc(C(=O)O)c2)o1 59140149 TYUVARMQUDPKMP-RQZCQDPDSA-N 297.270 2.009 0 1 CEAF O=C1c2c(O)cc(O)cc2NC[C@@H]1c1ccccc1 103229478 CRBBJODCAJXFGA-LLVKDONJSA-N 255.273 2.490 0 1 CEAF CCN(C)Cc1ccc2c3c(c(=O)[nH]c2c1)CCCN3C 118733771 QJDSUDFZMGYFMD-UHFFFAOYSA-N 285.391 2.362 0 1 CEAF CCCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1 26567435 FEATURFTQUCKTG-LLVKDONJSA-N 265.334 2.370 0 1 CEAF CCCC=CC=C[C@H](CCC(=O)OC)[C@H](CO)C(=O)O 2356710718 PVHUKALHRBPQNM-OLZOCXBDSA-N 284.352 2.161 0 1 CEAF CC[C@]1(C)[C@H](O)C[C@]2(O)C[C@]3(O)CC(C)(C)C[C@@H]3[C@@]21C 2356767950 IXVKWSDPCDANJZ-RZRDZNJRSA-N 282.424 2.476 0 1 CEAF C[C@@H]1C=CC(C)(C)[C@H](O)CC[C@@](C)(O)[C@@H](O)CC1 2356804446 JFKQGTYSPILQGO-SFDCQRBFSA-N 256.386 2.252 0 1 CEAF Cc1oc(C(=O)O)cc1CSC[C@@H](C)C(=O)O 40828793 ZKIDELUROHTLAV-ZCFIWIBFSA-N 258.295 2.240 0 1 CEAF CCCC1(c2nc3cccc(S(N)(=O)=O)c3[nH]2)CCC1 586877944 YFBZMRGDOXWYDD-UHFFFAOYSA-N 293.392 2.432 0 1 CEAF CO/C=C/[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444775 UTCYTOHIXIPLKE-OOVULZNWSA-N 260.289 2.361 0 1 CEAF Cc1cnc(Cl)c2[nH]c(Cc3ccc(=N)[nH]c3)nc12 587254273 YRFRLJQNJIWZJX-UHFFFAOYSA-N 273.727 2.318 0 1 CEAF COc1ccc2nc(-c3nc4ncnc(N)c4[nH]3)sc2c1 587035890 VTNRCQUKWODQHH-UHFFFAOYSA-N 298.331 2.220 0 1 CEAF COC(=O)[C@@H]1C(=O)Cc2nc3cccc4c3c(c2[C@H]1C)CC4 587214920 XJFOHUQPOLFMOQ-ABKXIKBNSA-N 295.338 2.351 0 1 CEAF CC[C@]1(c2nccn2C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587431411 OMFWLZVHPAPNHF-PXAZEXFGSA-N 298.342 2.482 0 1 CEAF C[C@H](Sc1ncccn1)c1nc2cccc(C(N)=O)c2[nH]1 586964169 XCGYOHPBCFWYNK-QMMMGPOBSA-N 299.359 2.305 0 1 CEAF C=Cn1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1 587431705 LUWOYLLWFOAUID-MLGOLLRUSA-N 282.299 2.481 0 1 CEAF Nc1nc2nc(-c3ccccc3)nc(-c3ccccc3)n2n1 140558483 LGVYMLFFYQOQEE-UHFFFAOYSA-N 288.314 2.436 0 1 CEAF O=C(NCCCc1ccccc1)[C@H]1[C@@H]2C=C[C@@H](C2)[C@H]1C(=O)O 13153616 IKFYJFIRVYEOFG-FXUDXRNXSA-N 299.370 2.258 0 1 CEAF COc1ccccc1-c1nc2c(C(N)=O)cccc2[nH]1 13834546 OAUAMWRHVIYHEU-UHFFFAOYSA-N 267.288 2.337 0 1 CEAF O=C1C[C@H](c2cc(O)ccc2O)Oc2cc(O)cc(O)c21 14728078 XVXXIRQXOYAJAF-CYBMUJFWSA-N 288.255 2.216 0 1 CEAF COc1ccc2c(c1)O[C@H](c1ccc(O)cc1)[C@H](O)C2 14806044 XPHACJZIOXWENC-GDBMZVCRSA-N 272.300 2.438 0 1 CEAF O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C(=O)N1CCc1ccccc1 169354542 PXRMNXFIEHNHBC-IKIFYQGPSA-N 293.366 2.282 0 1 CEAF CN(Cc1ccccc1)[C@H]1[C@@H]2[C@H]3C[C@H]4[C@@H]2C(=O)[C@@H]2[C@@H]4[C@H]3[C@@H]12 205438681 MPBJQDFYALBXED-KIRFCYLASA-N 279.383 2.444 0 1 CEAF O=C1NC(=S)N/C1=C/c1ccc(-c2ccncc2)s1 103227928 VALWXMQHXJOZQE-JXMROGBWSA-N 287.369 2.155 0 1 CEAF COCCNc1c(O)ccc(C(=O)c2ccccc2)c1O 26746158 OPXSEYMSMVKERY-UHFFFAOYSA-N 287.315 2.387 0 1 CEAF OC[C@@]1(c2ccc(Cl)c(Cl)c2)CCNCCO1 115732909 DFRNCACQYFTUEU-GFCCVEGCSA-N 276.163 2.191 0 1 CEAF COc1cc([C@@H]2OC[C@@H]3COC[C@H]32)cc(OC)c1OC 2356731656 UVZSIXCKTWPZPS-WDMOLILDSA-N 280.320 2.046 0 1 CEAF COC(=O)c1nc(C)n(-c2ccccc2C(F)(F)F)n1 72179160 WMRUGVCKUJQSKL-UHFFFAOYSA-N 285.225 2.381 0 1 CEAF C[C@H]1CC/C=C/CC(=O)c2c(O)cc(O)cc2CC(=O)O1 238746482 ZWRCIODUEDCNMZ-YWNRKNDBSA-N 290.315 2.495 0 1 CEAF S=C1NN=C2C(=C3CCC[C@@H]4[C@@H]5CCCC[C@@H]5N2[C@H]34)N1 254201098 TVWKFGRMFRJQKS-PKCZLINISA-N 288.420 2.088 0 1 CEAF COc1cc2c3c(c1)O[C@@H](c1cnco1)[C@@H](C2)C3=O 587436193 NAJOYRDYLGDHME-LKFCYVNXSA-N 257.245 2.172 0 1 CEAF CS(=O)(=O)/C=C/c1nc2cnc3ccccc3c2[nH]1 586924558 BRVIUIWNODSSBB-VOTSOKGWSA-N 273.317 2.126 0 1 CEAF N[C@H](Cc1c[nH]c2ccc(F)cc12)c1nc2cnncc2[nH]1 587174915 NWXROJKGAUAGMZ-LLVKDONJSA-N 296.309 2.216 0 1 CEAF O=C1CCC[C@H](c2nc3ccc(-n4cnnn4)cc3[nH]2)CC1 586886312 PANBKRNCELUIBI-JTQLQIEISA-N 296.334 2.155 0 1 CEAF CN1CC[C@]23CCCO[C@@]2(C)[C@H]1Cc1ccc(O)cc13 169347131 HGLCYHZPKULZBG-IKGGRYGDSA-N 273.376 2.459 0 1 CEAF CCN1c2ncccc2-c2ncc(C)n2-c2ccc(=O)[nH]c21 5883775 SXKMBNRLNQAXTK-UHFFFAOYSA-N 293.330 2.402 0 1 CEAF COc1ccc(-c2cc3cccc(OC)c3oc2=O)nn1 1857760590 HSOWCMPSKRCOKR-UHFFFAOYSA-N 284.271 2.267 0 1 CEAF OCCN1CCC2(CC1)Oc1ccccc1[C@H]2n1cccc1 29315517 XCWSTXJAIKIBPH-QGZVFWFLSA-N 298.386 2.297 0 1 CEAF CN(C)CCN1C(=O)C[C@]2(C)Sc3ccccc3N=C12 480331 VXBHOZLTAYQRMN-HNNXBMFYSA-N 289.404 2.375 0 1 CEAF O=C(c1ccccc1)N1CCC(O)(c2cccnc2)CC1 1347705 DWWJQXIZXPVBRS-UHFFFAOYSA-N 282.343 2.205 0 3 CEAF CCNc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1O 1727697 JQWZUHGKJLMBTK-UHFFFAOYSA-N 292.360 2.239 0 1 CEAF O=C1CCC[C@]23C[C@]24CCCN2CCC[C@H](CN13)[C@@H]24 2356451080 SKFHTRMKRSETCG-OJLVUWQFSA-N 260.381 2.016 0 1 CEAF COC(=O)C1=C(O)/C(=C/c2ccc(O)cc2)N=C1C 103540464 RFODDBMQGAVONY-XFFZJAGNSA-N 259.261 2.193 0 1 CEAF CC(C)NC1=C[C@H]2NC(=O)C=C(C(F)(F)F)[C@H]2C=C1 101426598 DSFOSETVQOUXLU-MWLCHTKSSA-N 272.270 2.041 0 1 CEAF O=C(O)c1cc(-n2cc(-c3cccc(O)c3)nn2)ccc1O 53293767 NUICBXGCZBZXBU-UHFFFAOYSA-N 297.270 2.044 0 1 CEAF Cc1cccc(C)c1NC(=O)[C@H]1[C@H](C(=O)O)[C@@H]2CC[C@H]1O2 64528432 LRKWFRJCGMRXJY-YVECIDJPSA-N 289.331 2.120 0 1 CEAF CC(C=CC1CC1)=C[C@@H]1[C@H](O)[C@](C)(O)[C@@H]2C=CC=CN21 2356813835 BVAVUCXYMTZULA-LTIDMASMSA-N 273.376 2.147 0 1 CEAF COC(=O)c1occ2c1[C@](C)(O)[C@@H]1CC(C)(C)C[C@H]1[C@@H]2O 2356862172 UXOPHFJZYRQDMC-ITWLBRABSA-N 294.347 2.373 0 1 CEAF CCCCOc1ccc(-c2cc(=O)[nH]c(N)n2)cc1 71585310 DYVWCASBNLWNLI-UHFFFAOYSA-N 259.309 2.198 0 1 CEAF Cc1ccc(-c2ccccc2C[S@](=O)CC(N)=O)cc1 34657546 FJYGRYWZAKMQHV-HXUWFJFHSA-N 287.384 2.396 0 1 CEAF CO[C@@H]1c2cc(O)ccc2N(C)[C@H]2OC(C)(C)[C@@H](O)C[C@@H]12 70451121 GOTIYWLXYTZWIH-MHEUCROKSA-N 293.363 2.032 0 1 CEAF biogenic,in-vitro COC(=O)c1cc2c(s1)[C@@H](OC)C=C[C@H]2OC 84688184 MFQONHMPNSYPDA-BDAKNGLRSA-N 254.307 2.480 0 1 CEAF S=C1NN=C2C(=C3CCC[C@H]4[C@@H]5CCCC[C@@H]5N2[C@@H]34)N1 195494542 TVWKFGRMFRJQKS-LKAMGYQZSA-N 288.420 2.088 0 1 CEAF COC(=O)[C@@]1(O)CC[C@H]2C(=C(C)C)CC[C@@]23CO[C@@H]1C3 238767957 NIRLSXGBOHJZGH-SJXGUFTOSA-N 280.364 2.206 0 1 CEAF CC(C)[C@@](C)(O)c1nc2cc3c(cc2[nH]1)NC(=O)CC3 586889880 NUOJUHPHUJJQJS-OAHLLOKOSA-N 273.336 2.311 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)[C@@H]1C[C@H]3[C@@H]2CCC[C@H]12 587561211 FNFNCFVNMYZUMV-RYPBNFRJSA-N 269.304 2.437 0 1 CEAF N=c1[nH]ccc2[nH]c(C(=O)CCc3ccccc3)nc12 587954492 XJGWYPSKOSIBTG-UHFFFAOYSA-N 266.304 2.186 0 1 CEAF O=C(O)/C=C/C=C/c1nc2c(Br)cncc2[nH]1 587965655 OILMTTMGXBFYRG-ZPUQHVIOSA-N 294.108 2.374 0 1 CEAF CNC(=O)[C@H]1C[C@@H]1c1nc2cccc(Br)c2[nH]1 587234543 GUTNKHVKWKTKHH-BQBZGAKWSA-N 294.152 2.175 0 1 CEAF NCCOCCOCCc1nc2cc3ccccc3cc2[nH]1 587246799 WVGAKCIIZJHIDK-UHFFFAOYSA-N 299.374 2.251 0 1 CEAF Oc1ccccc1C1(c2nc3ccnc(O)c3[nH]2)CC1 586897193 TZKDJWYJNKTANZ-UHFFFAOYSA-N 267.288 2.449 0 1 CEAF N=c1cc(SCc2ccccc2F)c2nn[nH]c2[nH]1 1857577961 JMLWUWYLBNAXLU-UHFFFAOYSA-N 275.312 2.197 0 1 CEAF COC(=O)c1cc2c3c(c(C(C)=O)c(OC)c2[nH]1)NCC3 5582119 IWMZTFGBRABPGX-UHFFFAOYSA-N 288.303 2.134 0 1 CEAF c1cc(CNCCCCNCc2ccncc2)ccn1 13603062 GWFBXPJWEZJEJD-UHFFFAOYSA-N 270.380 2.136 0 1 CEAF C[C@H]1C[C@@]23CCN(C)[C@@H](Cc4ccc(O)cc42)[C@@H]3O1 169347124 KGDVKGCYEPTIAL-MVWHLILJSA-N 259.349 2.068 0 1 CEAF Cn1cc(O)nc1NC(=O)Nc1ccccc1Cl 169719807 RQLRXMNYWLZKDT-UHFFFAOYSA-N 266.688 2.423 0 1 CEAF CNc1nccn2c(-c3ccc(OC)c(OC)c3)cnc12 1857641004 UKRQIRNUDACHJX-UHFFFAOYSA-N 284.319 2.455 0 1 CEAF O[C@@]1(c2cccs2)Cc2ccccc2C2=NCCN21 27862986 HCXFZYCIHYNMPH-OAHLLOKOSA-N 270.357 2.212 0 1 CEAF Cc1ccc(O)c(C(=O)NC2C[C@H]3CC[C@H](C2)N3C)c1 101213275 ZFMGPKDHTZYUQZ-CHWSQXEVSA-N 274.364 2.056 0 1 CEAF Cc1ccc([C@H]2N(c3ccccn3)C(=O)[C@H]3CCCN32)o1 58046611 RRNTXRKLMPEVCW-IUODEOHRSA-N 283.331 2.493 0 3 CEAF CCCCN(Cc1ccccc1)C(=O)[C@@H](N)CCCCN 103256901 IHRSWLHFPBODAP-INIZCTEOSA-N 291.439 2.272 0 1 CEAF CN(C)[C@H]1CCCC[C@@H]1N(C)C(=O)c1ccc(O)cc1 27618316 AEXXPSTYDJTKJQ-GJZGRUSLSA-N 276.380 2.337 0 1 CEAF O=C1CCc2c1c1c(c3c2[nH]c2ccccc23)C(=O)NC1=O 28710869 QZATXSOYNSMLJE-UHFFFAOYSA-N 290.278 2.334 0 1 CEAF OCCNc1nc(-c2ccco2)c2sccc2n1 29047921 RTVGVVIYUCCTBU-UHFFFAOYSA-N 261.306 2.356 0 1 CEAF CCN(CC)C(=O)[C@@]1(c2ccc3c(c2)CCC3)C[C@H]1CN 29047876 AFBGSNRISAOHKD-FUHWJXTLSA-N 286.419 2.260 0 1 CEAF CCc1nnc2sc(NC(=O)C3CCCCC3)nn12 20486531 WOCUWQKHUAVKHI-UHFFFAOYSA-N 279.369 2.267 0 1 CEAF O=C(Nc1ccncc1)Nc1ccccc1C(=O)O 27987931 AVKHTJMLRVGWGI-UHFFFAOYSA-N 257.249 2.424 0 1 CEAF O=C(/C=C/c1ccccn1)Nc1ccc2c(c1)COC2=O 73219415 TZLVAFHLCDXOME-FNORWQNLSA-N 280.283 2.404 0 1 CEAF CC(=O)Nc1ccc2nc(OCCN(C)C)ccc2c1 43067364 KSTNMVGVBZSRND-UHFFFAOYSA-N 273.336 2.134 0 1 CEAF COC[C@H]1C(=O)C[C@H]2[C@@H]3CC[C@H](C(=O)O)[C@]12CC3(C)C 40879338 ZSKXGGRFBGTYFO-OSHAPPAQSA-N 280.364 2.365 0 1 CEAF Cc1cc2c(c(=O)o1)C=C1CC[C@H]([C@@H](C)CN)C[C@@H]1O2 84617576 NEUZQTKGOHALOL-CHIMOYNISA-N 275.348 2.488 0 1 CEAF CC(C)N1CC[C@@](C)(c2nc3c(C(N)=O)cccc3[nH]2)C1 40431357 MXVHYHSXVGUFLG-MRXNPFEDSA-N 286.379 2.034 0 1 CEAF C[C@@H]1C[C@H]2Cc3[nH]c(=O)ccc3[C@]3(C1)NCCC[C@H]23 86050262 UBAPRWGDQPSCEH-AZKPJATDSA-N 258.365 2.172 0 1 CEAF O=C(O)c1cn(Cc2ccc(O)cc2)c2ccccc2c1=O 35308515 ICFHVRBNVRBLQC-UHFFFAOYSA-N 295.294 2.454 0 1 CEAF CNC(=O)OCC[C@@H](CC[C@H](O)c1ccccc1)N(C)C 473083490 BUPRKMYOOYIBQI-CABCVRRESA-N 294.395 2.177 0 1 CEAF NC1CC(Cc2nc3cc(C(F)(F)F)cnc3[nH]2)C1 587255742 VRBJSQHCUSZASZ-UHFFFAOYSA-N 270.258 2.257 0 1 CEAF CC(C)[C@](C)(O)c1nc2cc(F)cc(C(=O)O)c2[nH]1 586892935 YIDXLGFDRRFSPO-ZDUSSCGKSA-N 266.272 2.264 0 1 CEAF CC(C)[C@@](C)(O)c1nc2cnc(C(F)(F)F)[nH]c-2n1 586893492 ZOHWDJPSDZRJOW-SNVBAGLBSA-N 274.246 2.187 0 1 CEAF COc1cnc(-c2nc3c(=N)[nH]ccc3[nH]2)cc1Cl 587065208 MAVOJHACSCFPOE-UHFFFAOYSA-N 275.699 2.094 0 1 CEAF COc1cc2c3c(c1)O[C@H](Cn1nc(C)cc1C)[C@@H](C2)C3=O 587430416 FFZLIDBXEHGFCC-UKRRQHHQSA-N 298.342 2.325 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cnn(C)c1C)O2 587390029 FILGHVNUDHHHNH-INIZCTEOSA-N 285.347 2.500 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@@H](C)n1cncn1)O2 587392313 SLTBPTCSBHHXPI-MEBBXXQBSA-N 286.335 2.154 0 1 CEAF CN1CCC(C)([C@H]2NCCc3c(C(=O)O)cccc32)CC1 963131755 OHTALBKJEYDDSI-HNNXBMFYSA-N 288.391 2.304 0 1 CEAF Cc1cc2c(cc1O)[C@]1(CCC1(C)C)N[C@H](C(=O)O)C2 963493422 VYSYAVCEITXNSQ-LRDDRELGSA-N 275.348 2.315 0 1 CEAF CCC[n+]1c(N)n(CC(=O)c2ccco2)c2ccccc21 13110712 STIVZUHZNLFWJX-UHFFFAOYSA-O 284.339 2.397 0 3 CEAF Cc1cc2c(cc1C)[n+]([O-])nn2Cc1ccccc1 169315942 RWAAKSKOMPBFPR-UHFFFAOYSA-N 253.305 2.335 0 1 CEAF O=C(N=c1[nH]nc(-c2cccnc2)o1)Nc1ccccc1 1857588708 WUSUAGWTYDFIBL-UHFFFAOYSA-N 281.275 2.198 0 1 CEAF COC(=O)c1cc(CCc2cc(O)ccc2O)ccc1O 27325302 WSSXNUJAYKSTAH-UHFFFAOYSA-N 288.299 2.375 0 1 CEAF CC1=C(C)C(=O)N(c2ccc(F)c(F)c2F)C1=O 103281788 OCKSYACEUYNCBS-UHFFFAOYSA-N 255.195 2.314 0 1 CEAF CC(C)[C@H](O)[C@@H]1CCCN(Cc2ccccc2)C1=O 103271883 ZZPJWLBFORLGJH-GJZGRUSLSA-N 261.365 2.442 0 1 CEAF O[C@H]1CCCC[C@H]1N1CC[C@@H](c2ccccc2)[C@@H](O)C1 28234808 AEJPSRCZMAVQAQ-YVSFHVDLSA-N 275.392 2.140 0 1 CEAF O=C(/C=C\n1cnc(-c2cccc(Cl)c2)n1)N1CCC1 115887576 NTQHQDQUJOAGJT-YVMONPNESA-N 288.738 2.302 0 1 CEAF CC(C)c1nc(C[C@@H](N)C(=O)O)cn1Cc1ccccc1 29409785 YUIIVTFNKATOEN-CQSZACIVSA-N 287.363 2.009 0 1 CEAF C[C@H](O)CC[C@H](C)C[C@@H](C)CC[C@@H](O)CC(=O)O 2356474066 BJAREZPRZIMELS-ZDEQEGDKSA-N 260.374 2.426 0 1 CEAF CCCCC[C@@H](O)[C@@H](O)C=Cc1cccc(O)c1CO 2356706252 ZQGQKWYEVZVDOY-CVEARBPZSA-N 280.364 2.200 0 1 CEAF CO[C@@H]1CC(=O)[C@H]2[C@H]3C[C@H]4CCC[C@@]3(C)[C@@]4(C)[C@]21O 2356862380 UZXXLMKEXLZQRT-ROXILAINSA-N 264.365 2.168 0 1 CEAF CCCCCO[C@@]1(C2=NCCN2)COc2ccccc2O1 26004989 XZKMKUBBTMZFFL-INIZCTEOSA-N 290.363 2.363 0 1 CEAF COc1c(O[C@H]2CCCC2=O)ccc2ccc(=O)oc12 42887727 KOWUPRYYOKHDTR-NSHDSACASA-N 274.272 2.302 0 1 CEAF O=C1NC[C@H]2c3c(cccc31)CCN2C(=O)c1ccccc1 45357144 AEIOPNXCPINKMQ-HNNXBMFYSA-N 292.338 2.170 0 1 CEAF COc1cc2c3c(c1O)-c1ccccc1C[C@H]3NC2=O 238786964 ZFEWQVUVVIKNSD-LLVKDONJSA-N 267.284 2.408 0 1 CEAF COc1ccc(-c2nc3ncc[nH]c-3n2)c(Cl)n1 587084358 ZUWZGIXHGDIXSR-UHFFFAOYSA-N 261.672 2.029 0 1 CEAF CC[C@]1(c2cncn2C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587432351 WMUWFMWHKWYGLY-PXAZEXFGSA-N 298.342 2.482 0 1 CEAF C[C@H](CCc1nc2ccc(C(=O)O)cc2[nH]1)CC(=O)O 587963269 RWCCMUDWHMCAMH-MRVPVSSYSA-N 276.292 2.305 0 1 CEAF N=c1[nH]cc2nc(C[C@@H]3C[C@H]3c3ccccc3)nc-2[nH]1 587959281 CZVCGHZFEBSMSZ-QWRGUYRKSA-N 265.320 2.063 0 1 CEAF O[C@@H](c1nc2cccc(F)c2[nH]1)C1CCOCC1 586913209 JYVDBJVDZZOYEU-GFCCVEGCSA-N 250.273 2.162 0 1 CEAF CCC[C@]1(C(=O)O)CC(=O)c2cc(C)cc(N)c2O1 587407895 LQVXGCCVIKIBRG-CQSZACIVSA-N 263.293 2.166 0 1 CEAF CC1(C)OC(=O)C[C@@H]1c1nc2cc(F)cc(C(=O)O)c2[nH]1 586911722 STOKDQOYOSHXAS-MRVPVSSYSA-N 292.266 2.209 0 1 CEAF N=c1[nH]ccc2nc([C@@]34C[C@H]5C[C@@H](C3)C(=O)[C@H](C5)C4)[nH]c12 587969692 UOMUGSSAXCDCHF-FWTKRVKNSA-N 282.347 2.017 0 1 CEAF COc1cc2c3c(c1)O[C@@H](C(C)(C)CN(C)C)[C@@H](C2)C3=O 587429195 OWNUIIOYFBZKCL-BLLLJJGKSA-N 289.375 2.399 0 1 CEAF CC[C@H]1OCCC[C@@H]1c1nc2cccc(C(N)=O)c2[nH]1 586912409 OMNDCLLZBVDXBE-JOYOIKCWSA-N 273.336 2.334 0 1 CEAF CCOc1ccc(Nc2nc(N)nc(N)c2N=O)cc1 5543143 MBBRQEWKJBRPEO-UHFFFAOYSA-N 274.284 2.181 0 1 CEAF Cc1nccn1CCCN1CC[C@@](O)(c2ccccc2)C1 19742431 ZPANUWZYSLAZIA-KRWDZBQOSA-N 285.391 2.175 0 1 CEAF O=C(NC1CCOCC1)c1cc(Oc2cccnc2)ccn1 167361442 HUIJXCUUBSRUPE-UHFFFAOYSA-N 299.330 2.178 0 1 CEAF Cc1ccccc1NCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O 183249 NJQVZLUCZGQSOW-IKARSPCKSA-N 282.343 2.172 0 1 CEAF O[C@H]1O[C@@H](c2ccc[nH]2)C(F)(F)C(F)(F)C1(F)F 1654475 MWHKDGHGGMZVKU-WDSKDSINSA-N 275.148 2.310 0 1 CEAF CCc1c(O)cc(CC(=O)OC)c2c1O[C@H](C)CC2=O 2356327914 LGGJRRSGBHBVGY-MRVPVSSYSA-N 278.304 2.024 0 1 CEAF CC(=O)[C@]1(C)[C@@H]2CC[C@](C)(O)C[C@@H]2C=C[C@]1(C)O 2356335341 YAYPYLHOLGSFLY-AIEDFZFUSA-N 252.354 2.070 0 1 CEAF CC(C)=CCN1Cc2c(C)ncc3[nH]c(=O)n(c23)C[C@H]1C 27888914 WRJRQHASAIDUAY-LLVKDONJSA-N 286.379 2.203 0 1 CEAF Nc1nc(-c2ccco2)c2cnn(Cc3ccco3)c2n1 29047238 PDHBEXZQMIJQMS-UHFFFAOYSA-N 281.275 2.310 0 1 CEAF Oc1nnc(-c2ccccc2)c2nc(Br)cn12 28014005 TYHRMBWGSICKMP-UHFFFAOYSA-N 291.108 2.259 0 1 CEAF O=C(OCc1cccc(O)c1)c1cc(O)ccc1O 66074794 VHTKLGCXUGKDIP-UHFFFAOYSA-N 260.245 2.160 0 1 CEAF Cn1cnc2cc(OC(=O)c3ccccc3)cnc21 66103722 KAEOHXDNBGUDHW-UHFFFAOYSA-N 253.261 2.188 0 1 CEAF C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCCC(CO)=C3C[C@@H]12 2356469797 BDHZZVFUIUYLNJ-SQWGHXPGSA-N 250.338 2.437 0 1 CEAF CC(C)CSc1ccnc(OS(C)(=O)=O)c1 34222786 WHLXFWCJJHZQBT-UHFFFAOYSA-N 261.368 2.168 0 1 CEAF COC(=O)[C@H](C)NC(=O)c1cnc2ccccc2c1Cl 40860885 UPNPMBDALLGOFY-QMMMGPOBSA-N 292.722 2.180 0 1 CEAF CNC[C@@H](O)[C@H](c1ccccc1)N(C)c1ccccc1 40828939 KWAYIPPRBHZSBU-SJORKVTESA-N 270.376 2.444 0 1 CEAF C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]23O4 195292936 JQGOBHOUYKYFPD-FIFIPERRSA-N 268.353 2.255 0 1 CEAF C[C@H](NC1=NC(=O)[C@@](C)(C(C)(C)O)S1)c1ccccc1 40848384 CMZCEXJSUSPBOR-BONVTDFDSA-N 292.404 2.496 0 1 CEAF CC(C)[C@]1(O)C=C2[C@@](C)(O)CC[C@]2(O)[C@H](C)CC1 140021310 DFBVMUXIWBUJCV-BEAPCOKYSA-N 254.370 2.006 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@H](C(=O)O)C1(C)C)O2 587406438 HOMNJGZQNQQIKY-HWPZZCPQSA-N 289.331 2.412 0 1 CEAF Nc1ccnc2[nH]c([C@@H]3C[C@H]4C=CC[C@@H](C3)C4=O)nc12 586883942 DWMZHUHVFPESSA-KXUCPTDWSA-N 268.320 2.179 0 1 CEAF FC(F)(F)[C@@](F)(Cl)c1nc2ncc[nH]c-2n1 587090137 MDVSXLPBMAYSCC-ZCFIWIBFSA-N 254.574 2.228 0 1 CEAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CO)N1 587829473 XEJVGXPPZCNCRO-KRTXAFLBSA-N 288.160 2.330 0 1 CEAF CSc1ccc2nc([C@H]3CSCC(=O)N3)[nH]c2c1 587042098 IJGUYSRCZGQZIB-SNVBAGLBSA-N 279.390 2.189 0 1 CEAF N=c1[nH]cc2nc(Cn3ccc4ccc(Cl)cc43)nc-2[nH]1 587078956 DOCYVCLJIBYQHS-UHFFFAOYSA-N 298.737 2.373 0 1 CEAF C=C(NC(C)=O)c1nc2cc(Cl)nc(Cl)c2[nH]1 587204620 XWAIPEYZIMWBEK-UHFFFAOYSA-N 271.107 2.372 0 1 CEAF COc1ccc(-c2nc(C[C@H](N)N=O)c(C)o2)cc1OC 957756637 FERLKRZNJHDELA-CYBMUJFWSA-N 291.307 2.261 0 1 CEAF COc1cc(O)ccc1[C@H]1NCCc2c(C)ccnc21 963067266 ITTODDGNYJDWAW-MRXNPFEDSA-N 270.332 2.339 0 1 CEAF O=C1[C@@H]2[C@H](C(=O)N1Cc1ccccc1)[C@@H]1C=C[C@H]2[C@@H]2C[C@H]12 13154739 GAZGONOEPFBXGB-SQNSNAQRSA-N 279.339 2.240 0 1 CEAF Nc1nc(N)c2cc(Cc3ccccc3Cl)cnc2n1 13475918 QSJFUYMCIBLMBU-UHFFFAOYSA-N 285.738 2.433 0 1 CEAF CCCC[C@H]1N=C(N)N=C(N)N1c1ccc(Cl)cc1 13809212 VWHBREVXFNULBX-NSHDSACASA-N 279.775 2.306 0 1 CEAF Cc1cc(CO)ccc1NS(=O)(=O)c1ccccc1 202668216 DZVLECSRDUSUIP-UHFFFAOYSA-N 277.345 2.288 0 1 CEAF c1cncc(-c2noc(C[C@@H]3CN4CCC3CC4)n2)c1 1857557083 WENHBQBCXLCTLT-CYBMUJFWSA-N 270.336 2.016 0 1 CEAF COC(=O)c1cc(NCc2cccc(O)c2)ccc1O 13732193 DZDBQPDXTQKHAR-UHFFFAOYSA-N 273.288 2.497 0 1 CEAF Clc1ncc(OC[C@@H]2CCN2)cc1Br 3936831 VPTKVDUTWQSRCJ-LURJTMIESA-N 277.549 2.238 0 1 CEAF C[C@@H]1Cc2cc(OCC(=O)O)cc(Cl)c2C1=O 60231909 YEQWDKLVQMKNSZ-ZCFIWIBFSA-N 254.669 2.178 0 1 CEAF CC(C)(C)C(=O)N1Cc2ccccc2-n2nncc2C1 61942377 OFIXTHDLYVKBFY-UHFFFAOYSA-N 270.336 2.156 0 3 CEAF Nc1n[nH]c2nc(-c3ccco3)c(-c3ccncn3)cc12 49089179 CUIYZPCLAYEKMZ-UHFFFAOYSA-N 278.275 2.257 0 1 CEAF CCCC(=O)OCCOC1=C(c2ccccc2)C(=O)OC1 96914268 VPNTXOYXFRBUOL-UHFFFAOYSA-N 290.315 2.314 0 1 CEAF CC1=C[C@@H](O)CC(C)(C)[C@]1(O)/C=C/C(C)=C\C(=O)O 299836219 MWGXQVSTMXPXIW-XKRXODNISA-N 266.337 2.042 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@H]1CCOC1)O2 587411413 IXODEZYZUHXEOU-BONVTDFDSA-N 261.321 2.338 0 1 CEAF Cc1oc2c(c1-c1nc3cc[nH]c(=N)c3[nH]1)C(=O)CCC2 586903074 FOZFJFDOQQTIBI-UHFFFAOYSA-N 282.303 2.458 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC[C@H](CO)C1)O2 587403658 JYPFKBSPMBSCEB-ZBEGNZNMSA-N 275.348 2.464 0 1 CEAF Cc1cccc(NC(=O)Cc2nc3ccnc(O)c3[nH]2)c1C 587239570 SULGJSJPIBGOJN-UHFFFAOYSA-N 296.330 2.462 0 1 CEAF c1c[nH]c2nc(-c3csc([C@H]4CCCO4)n3)nc-2n1 587016905 PSAYNGSCKJQZKY-MRVPVSSYSA-N 273.321 2.280 0 1 CEAF O=C1C[C@]2(CCNC2)Oc2c1ccc1c2CCCC1 587527677 VFGNVBZPZATJQC-INIZCTEOSA-N 257.333 2.263 0 1 CEAF OC12C[C@H]3C[C@@H](C1)CC(NCc1noc(C4CC4)n1)(C3)C2 1772635020 JVEFGMVQWVCYQV-IUOZQUQDSA-N 289.379 2.120 0 1 CEAF COC(=O)[C@H]1[C@@H]2CC[C@@H](C[C@@H]1c1ccc(F)c(F)c1)N2 169359621 KULAZXNGMPXIEL-GIFSMMMISA-N 281.302 2.362 0 1 CEAF Cc1cc2nc3c(N)nn(CCCN(C)C)c3nc2cc1C 1861230 VBLQZMJDNYEZPR-UHFFFAOYSA-N 298.394 2.130 0 1 CEAF Cc1coc2c1C(=O)[C@@H]1[C@@](C)(O)CCC(=O)[C@@]1(C)C2 2356475605 JSTVAWBAYPLCTK-ZNMIVQPWSA-N 262.305 2.063 0 1 CEAF c1csc(CNc2c3c(nc4nncn24)CCC3)c1 6742973 XYMJDUQUEXFYJI-UHFFFAOYSA-N 271.349 2.287 0 1 CEAF CCOC(=O)c1cc(=O)n(-c2ccc(Cl)cc2C)[nH]1 103884608 JOLBQTMTELAPGF-UHFFFAOYSA-N 280.711 2.304 0 3 CEAF CCN(CC)CCCNC(=O)c1cc2cccc(O)c2[nH]1 27751126 IMQXIKBGGGXOTJ-UHFFFAOYSA-N 289.379 2.335 0 1 CEAF C/C=C/c1ccc([C@@H]2[C@H]3CN(C(C)=O)C[C@@H]2N3)cc1 100106178 WVGPWZYUPWNKIO-INVXISNDSA-N 256.349 2.006 0 1 CEAF Nc1nc(N)c2c(OCc3cccs3)cccc2n1 28971428 USNOQQMHYQTRGK-UHFFFAOYSA-N 272.333 2.435 0 1 CEAF O=C(Nc1ccc(C(F)(F)F)cc1)S(=O)(=O)O 28758507 OETAGNOFJJXHQI-UHFFFAOYSA-N 269.200 2.125 0 1 CEAF COC(=O)C=Cc1ccc(OCC=C(C)CO)cc1 2356543404 QAECPSQOZQCMIG-UHFFFAOYSA-N 262.305 2.190 0 1 CEAF CC(=O)CC[C@@H]1[C@H]([C@]2(CO)CCC(=O)O2)CC1(C)C 2356801808 QVJHPTTVYPQBKO-LALPHHSUSA-N 268.353 2.086 0 1 CEAF C[C@@H]1CCC(=O)[C@@H]2CC(=O)[C@@H](C(C)(C)O)C[C@]12C 2356817086 DHFKOIHDEUOUQI-DZHLUBAWSA-N 252.354 2.358 0 1 CEAF Nc1nc(Nc2cccnc2)sc1C(=O)c1cccnc1 71296886 HWUAECSPBXTMLX-UHFFFAOYSA-N 297.343 2.490 0 1 CEAF Cc1cc2c(cc1O)[C@@H](C)[C@@H](O)C[C@H]2[C@@H](C)CO 35050058 MGBUZVXHLLSUJN-DDIVZENXSA-N 250.338 2.281 0 1 CEAF biogenic,in-vitro COc1ccc(-c2nc(CNCCN(C)C)co2)cc1 72103280 FQZQOIIBJLQSRK-UHFFFAOYSA-N 275.352 2.001 0 1 CEAF Cc1cc(OCCN2CCOCC2)nc(-c2ccccc2)n1 82022303 NRARQYNEQMRGMC-UHFFFAOYSA-N 299.374 2.163 0 1 CEAF Cc1ccc([C@@H]2C[C@H]3C[C@H]4OC(=O)[C@@H]2[C@H]4N3C)cc1 40476958 MSYSJNYWJVZRGL-RMEBNNNOSA-N 257.333 2.097 0 1 CEAF Oc1nc(O)c2ccc(-c3cnc4ccccc4n3)nc2n1 587556553 WDOGFAJYSSUNHH-UHFFFAOYSA-N 291.270 2.046 0 1 CEAF COc1cc2c3c(c1)O[C@](C)(c1ccc(O)nc1)[C@@H](C2)C3=O 587435998 LOSJKUHRFOUSSY-YVEFUNNKSA-N 297.310 2.459 0 1 CEAF C=CC(=O)Nc1ccc(-c2nc3cnncc3[nH]2)cc1 587243376 DSHPQABUDVKOOA-UHFFFAOYSA-N 265.276 2.144 0 1 CEAF NC1CCC(c2nc3cc4nc(O)[nH]c4cc3[nH]2)CC1 587256702 OCBQDPMREWHYTO-UHFFFAOYSA-N 271.324 2.130 0 1 CEAF O=C(/C=C\c1nc2cncnc2[nH]1)Nc1ccc(F)cc1 587166970 LLYAUAPDUAPOFJ-WAYWQWQTSA-N 283.266 2.144 0 1 CEAF Oc1c(-c2nc3cnnc(O)c3[nH]2)ccc2c1CCCC2 586897744 IPHQLXXVIZOMGO-UHFFFAOYSA-N 282.303 2.310 0 1 CEAF COc1ccc(Cl)c2c1CCN[C@@]2(C)[C@@H](C)CO 963259169 RXVJSWXTMDBGHZ-XPTSAGLGSA-N 269.772 2.338 0 1 CEAF C[C@]12C(=O)N(c3ccccc3C(=O)O)C(=O)[C@@H]1[C@@H]1C=C[C@@H]2C1 169300583 YVSRNXBYRZALSN-NSIISWKXSA-N 297.310 2.086 0 1 CEAF O=c1cc(Cc2cccc(-c3ccccc3)c2)nc(O)n1O 1857653603 KJKHQFWJCKBTJD-UHFFFAOYSA-N 294.310 2.444 0 1 CEAF CC(C)N(CC[C@H](C(N)=O)c1ccccn1)C(C)C 27523338 HITWHTCUNLHAGE-ZDUSSCGKSA-N 263.385 2.159 0 1 CEAF NC12C[C@H]3C[C@H](C1)CC(n1cnc(Br)n1)(C3)C2 101938030 LQEFAGWHUJLCGR-WWAQEKKBSA-N 297.200 2.047 0 1 CEAF Cc1nn(-c2cc(O)cnn2)c(O)c1-c1ccccc1 101463398 CQXIYYKJNGJZIN-UHFFFAOYSA-N 268.276 2.049 0 1 CEAF O=C(Cc1ccccc1)N[C@H]1CO[C@@H](c2ccccc2)OC1 101099048 KMTALARKPHLHPH-SAABIXHNSA-N 297.354 2.460 0 1 CEAF Cc1ccc(NN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1 101629399 UEOCSIDMQYYDQV-CHWSQXEVSA-N 258.321 2.497 0 1 CEAF N[C@@H](CC(=O)N1CCSC1)Cc1ccc(Cl)cc1 28387441 DTCRZCRNLPAUNS-GFCCVEGCSA-N 284.812 2.133 0 1 CEAF C[C@@]1(CO)CCC[C@@]23CO[C@@H]4OCC(=CC[C@@H]12)[C@H]43 100779633 VNQZAZXRYYZGBO-AIEDFZFUSA-N 250.338 2.104 0 1 CEAF endogenous,in-man CC(C)COC(=O)N1Cc2ccccc2-n2nncc2C1 61924056 COIWPLXBOOTTAK-UHFFFAOYSA-N 286.335 2.376 0 3 CEAF COC(=O)[C@H](c1ccccc1O)[C@@]1(C)CCCCN1 64585885 LUZONZHVXSLDSQ-DZGCQCFKSA-N 263.337 2.181 0 1 CEAF COc1c(C=O)c(O)cc2c1[C@H](OC)OC(C)=C2 2356821254 FYRDOABFQVIZPX-CYBMUJFWSA-N 250.250 2.249 0 1 CEAF COc1ccc2c3c(n(CCNC(C)=O)c2n1)CCCC3 71296537 PHKIWNIEUVDHIM-UHFFFAOYSA-N 287.363 2.060 0 1 CEAF CCOc1ccc(C2=N[C@@](C)(C(=O)O)CS2)c(O)c1 40957113 GXBZCUOMAJETCT-CYBMUJFWSA-N 281.333 2.128 0 1 CEAF CCCN(CC1CC1)c1ccc2[nH]c(=O)c(C)nc2n1 82231759 IMVYSKWRDIWCQF-UHFFFAOYSA-N 272.352 2.253 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc3ncnn13)O2 587395406 QSLQCTAUWPAHSW-CQSZACIVSA-N 294.314 2.326 0 1 CEAF CC(C)(CO)[C@@H](O)c1nc2ccc(Cl)cc2[nH]1 586900344 GGPVBOOVMVXYIW-JTQLQIEISA-N 254.717 2.268 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCN(C)[C@H](C)C1)O2 587395199 LRRPDIDDRBIYFK-BZNIZROVSA-N 274.364 2.395 0 1 CEAF COc1ncc(F)cc1-c1nc2nc(C)ccc2[nH]1 587176346 PIYQZALKTWGBIS-UHFFFAOYSA-N 258.256 2.476 0 1 CEAF CCOC(=O)Cc1nc2cc(C(=O)OC)cc(Cl)c2[nH]1 587777668 VVRNUGZFAIQBPO-UHFFFAOYSA-N 296.710 2.109 0 1 CEAF Cc1cc2nc([C@@H](O)C3CCOCC3)[nH]c2cc1F 586913887 SDXVEXZUFZPWCQ-ZDUSSCGKSA-N 264.300 2.470 0 1 CEAF O=N[C@H](C(=O)Nc1cccnc1)C(=O)c1ccccc1 957689746 DOQDCQDACRFDFI-LBPRGKRZSA-N 269.260 2.038 0 1 CEAF c1ccc(OCc2cc(OC[C@H]3CCCN3)no2)cc1 215376494 JUWUZLUBIRHYMM-GFCCVEGCSA-N 274.320 2.384 0 1 CEAF CC(=O)N1CCc2[nH]nc(Nc3ccc(C)cc3)c2C1 1772639816 GVSZNXQDVTYYAN-UHFFFAOYSA-N 270.336 2.366 0 1 CEAF CCOC(=O)[C@H](C)n1nc(-c2ccc(C)cc2)ccc1=O 5396486 VRYAUNPROROOQP-LBPRGKRZSA-N 286.331 2.343 0 1 CEAF COC(=O)NC1=NC[C@H](c2c(Cl)cccc2Cl)N1 5997155 LJTJBIYLDAEOHC-MRVPVSSYSA-N 288.134 2.350 0 1 CEAF CC1=NN(C)C(=O)[C@H]1Cc1c(F)cccc1Cl 12725917 GEHNJRMIJQBRBR-QMMMGPOBSA-N 254.692 2.486 0 3 CEAF Cc1cc(NCCCc2ccccc2)c2nncn2n1 169313245 WMBHXNALYGXDJH-UHFFFAOYSA-N 267.336 2.477 0 1 CEAF O=C1NC(=O)/C(=C/c2ccncc2C(F)(F)F)S1 1857560011 BQXVWNRCNVLWEA-CLTKARDFSA-N 274.223 2.424 0 1 CEAF c1nc(N2CCCCC2)c2ncnc(N3CCCCC3)c2n1 13583285 NYLRLVUDYUCHPD-UHFFFAOYSA-N 298.394 2.400 0 1 CEAF COC(=O)C12C[C@@H]3C[C@@H](C1)CC(n1cnc(Cl)n1)(C3)C2 101470300 JQVJDOUPAIXSQL-MBFGLIKCSA-N 295.770 2.400 0 1 CEAF N=C(N)Nc1ccc(CCc2ccc(NC(=N)N)cc2)cc1 29133083 GXZANURHEUSDFJ-UHFFFAOYSA-N 296.378 2.083 0 1 CEAF CCc1cc(Cc2cnc(N)nc2N)cc(C)c1OC 28263941 ZRFPOKUZWBSQLB-UHFFFAOYSA-N 272.352 2.111 0 1 CEAF COc1cccc(C2=C(Nc3ccccc3)C(=O)NC2=O)c1 27708965 OSIGWRWOKVABFJ-UHFFFAOYSA-N 294.310 2.175 0 1 CEAF Nc1cccc(N)c1Oc1ccccc1CC(=O)O 26400501 STNKQDKEHYRNCZ-UHFFFAOYSA-N 258.277 2.270 0 1 CEAF C[C@](N)(CO)C(=O)Nc1ccc(-c2ccccc2)cc1 35994585 FBYVWZSQRLJDIC-INIZCTEOSA-N 270.332 2.002 0 1 CEAF CC1(C(=O)N2CCC(Oc3cccnc3)CC2)CC1 199406871 IEJOVPRMACQXQO-UHFFFAOYSA-N 260.337 2.252 0 3 CEAF COC1=C2CC[C@@]2([C@H]2CC(C)(C)CC2=O)COC1=O 238752830 SQAJBLLKNJJZBA-ZUZCIYMTSA-N 264.321 2.229 0 1 CEAF O=C1NC(=O)[C@H](c2cc(Cl)cc(Cl)c2)N2CCC[C@@H]12 96939101 AMLIGJVPAIJXIM-QWRGUYRKSA-N 299.157 2.155 0 1 CEAF COc1cc(O)c2c(c1C)[C@@H](CO)c1c(C)coc1C2=O 238732111 YMOXJRGOIAQFJJ-VIFPVBQESA-N 288.299 2.279 0 1 CEAF O=C1NC(=O)[C@H]2c3[nH]c4ccccc4c3[C@@H]3CCC[C@@H]3[C@H]12 299816485 BGLCHQRMAMFEPY-OBPYKSBLSA-N 280.327 2.421 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](COC1CCC1)O2 587402165 AKLSHKGLBWTXTA-LLVKDONJSA-N 261.321 2.480 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCN[C@H](C)C1)O2 587398060 AHPBSCWLJJZODD-BMIGLBTASA-N 260.337 2.053 0 1 CEAF COC(=O)C[C@H](C)Cc1nc2c(F)cnc(Cl)c2[nH]1 587784433 HAXDVIKGRPCHRC-ZCFIWIBFSA-N 285.706 2.492 0 1 CEAF Cn1nnc(-c2nc3cc(Cl)ncc3[nH]2)c1C(F)F 587128086 FOQVEERMAUGDTM-UHFFFAOYSA-N 284.657 2.344 0 1 CEAF COc1cc2c3c(c1)O[C@]1(C[C@H]4OCCC[C@H]41)[C@@H](C2)C3=O 587450789 GLAKLBCJOAFMAL-GNNTXSLPSA-N 286.327 2.380 0 1 CEAF Cc1ccc2c(c1O)-c1nc3nc(O)nc(O)c3cc1C2 587560425 HSRYGLPWORBGJK-UHFFFAOYSA-N 281.271 2.021 0 1 CEAF NC(=O)Nc1ccc(-c2nc3ncnc(Cl)c3[nH]2)cc1 587244045 WBQDWPGLQIPCIK-UHFFFAOYSA-N 288.698 2.164 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(=N)[nH]c1)O2 587390640 PAEYJDSGMOULGJ-MRXNPFEDSA-N 283.331 2.265 0 1 CEAF Cc1ccnc2c1CCN[C@@]21CCn2cccc2C1 963075100 ZQQCIWAOJMYSST-MRXNPFEDSA-N 253.349 2.179 0 1 CEAF CC(C)[C@]1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 13559303 FDDMHKFXNLKISO-CYBMUJFWSA-N 279.775 2.162 0 1 CEAF CN1C(=O)COc2cc(Nc3n[nH]c4cccnc34)ccc21 166964720 CYOSMBXYXQDIMD-UHFFFAOYSA-N 295.302 2.057 0 1 CEAF c1ccc(Nc2ccc(N3C[C@@H]4C[C@H](C3)N4)cn2)cc1 1857631370 KVZLMYCVSMBZDU-OKILXGFUSA-N 266.348 2.376 0 1 CEAF COc1ccc(C2=CCN(C(C)=O)CC2)cc1OC 26935953 HJDDWTFXAMBRDG-UHFFFAOYSA-N 261.321 2.339 0 1 CEAF CCCCn1c(=O)c2nnn(C)c2c2ccccc21 1548069 ALYJSGJFRZYQBS-UHFFFAOYSA-N 256.309 2.083 0 1 CEAF C[C@H](CO)[C@@H]1C=CC[C@@](C)([C@@H](CO)c2ccccc2)N1 2356331524 YSUCNWVIMFLBPV-IWCQGFGOSA-N 275.392 2.068 0 1 CEAF O=C(CCCn1sc2ccccc2c1=O)N1CCCC1 6800126 VZBUEOYGCOGQQC-UHFFFAOYSA-N 290.388 2.466 0 1 CEAF CC1=NN(C)C(=O)[C@@H]1Cc1c(F)cccc1Cl 61688116 GEHNJRMIJQBRBR-MRVPVSSYSA-N 254.692 2.486 0 3 CEAF CC1(C)OC(C)(C)c2c1nc(-c1ccccc1)n[n+]2[O-] 27555196 SYMRTNBHCYOSKI-UHFFFAOYSA-N 271.320 2.277 0 1 CEAF CC(C=CC1CC1)=C[C@@H]1[C@H](O)[C@@](C)(O)C2=CC=CCN21 2356817478 DLGNVCZMGCYTAX-PVAVHDDUSA-N 273.376 2.149 0 1 CEAF COCCN(C)Cc1coc(-c2ccc(O)cc2)n1 72101898 ARLISQJYUFEISP-UHFFFAOYSA-N 262.309 2.125 0 1 CEAF CCCC[C@H](O)Cn1cc(CN(C)CCC(C)C)nn1 73200501 ARSITRLYBOFDIC-HNNXBMFYSA-N 282.432 2.307 0 1 CEAF CC1=C2C(=O)Nc3c(Cl)cccc3[C@H]2NC(=O)N1C 45496041 YXXPDWFHPYTBDP-LLVKDONJSA-N 277.711 2.262 0 1 CEAF CNC[C@H]1[C@@H]2C=C[C@@H]3[C@H]1N3[C@H]2[C@H](C)c1ccc(C=O)cc1 85547883 SUIGORHBHKDJMV-UOPYUGATSA-N 282.387 2.059 0 1 CEAF biogenic,in-vitro O=C1CCCc2c1sc1nc3n(c(=O)c21)CCCC3 45317928 AJFHMBIRUGLKEN-UHFFFAOYSA-N 274.345 2.313 0 1 CEAF COc1ccc(-c2cc(=S)nc(N)[nH]2)cc1OC 84615215 PTCSMONBDOALIH-UHFFFAOYSA-N 263.322 2.406 0 1 CEAF NC1=N[C@@H](CCc2ccccc2Br)CO1 148516427 JGMOBEXRNTYELK-VIFPVBQESA-N 269.142 2.095 0 1 CEAF C[C@]1(O)OC(=O)C2=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2O 254193984 VPLCSAFVXNMYMZ-BOJGBNMWSA-N 292.375 2.146 0 1 CEAF COc1cccc(OCc2cc(=O)n3oc(C)cc3n2)c1 621431234 MIURXVJQYBCRLC-UHFFFAOYSA-N 286.287 2.184 0 1 CEAF N=c1cc[nH]cc1-c1nc2cc3c(cc2[nH]1)OCCCO3 397307202 NFXHIXDPWJYIJX-UHFFFAOYSA-N 282.303 2.199 0 1 CEAF Cc1[nH]c2cccc(F)c2c1CN1CCN(C)CC1 587636648 AZFLUCZATPUZQX-UHFFFAOYSA-N 261.344 2.363 0 1 CEAF Oc1nc(S)nc2[nH]c(-c3ccc(F)c(F)c3)nc12 587145363 LJEZEWYDLSGHPP-UHFFFAOYSA-N 280.259 2.292 0 1 CEAF OCc1cccc(-c2nc3cc4c(cc3[nH]2)OCO4)c1 586895149 RAHBRHSXOGHQDJ-UHFFFAOYSA-N 268.272 2.451 0 1 CEAF C[C@@H]1O[C@H]1c1nc2cc(Br)ncc2[nH]1 586917873 XDACVBDFFLZNBK-RNHFCUEFSA-N 254.087 2.180 0 1 CEAF Nc1ncccc1Cc1nc2cc(F)cc(F)c2[nH]1 587253423 HXRMFYLIHFBGRZ-UHFFFAOYSA-N 260.247 2.409 0 1 CEAF COC(=O)c1cccc2nc([C@@H](N)c3ccsc3)[nH]c12 587024484 BGDVZTYTSIXNIO-NSHDSACASA-N 287.344 2.459 0 1 CEAF CCCC(=O)OCSc1ccccc1C(=O)NC 1857593203 HQHZBAISHGPIMZ-UHFFFAOYSA-N 267.350 2.439 0 1 CEAF CCOc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl 1772609406 KPOKXAQERBEAHE-UHFFFAOYSA-N 285.683 2.121 0 1 CEAF CCCOC(=O)c1cc(OC)c(C[C@H](C)N)cc1OC 13450430 WCFHJUFPNNTMGG-JTQLQIEISA-N 281.352 2.160 0 1 CEAF Nc1nc2ncc(-c3cccc4ccccc34)nc2c(=O)[nH]1 13648194 MQCDKNPVBDKLOD-UHFFFAOYSA-N 289.298 2.116 0 1 CEAF Cc1c(O)cc2c(c1O)C(=O)[C@H](O)[C@@H](c1ccccc1)O2 14814899 VAJGHLOBFXQACD-JKSUJKDBSA-N 286.283 2.084 0 1 CEAF CC1(C)[C@H]2[C@H](O)[C@@]34CC[C@@H](OC3=O)[C@]4(C)CC[C@H]21 208937449 KPVQRRRDECELMX-STNJXGOFSA-N 250.338 2.125 0 1 CEAF Oc1nc2cccc3c2n1[C@H](c1ccccc1)CNC3 6581937 YUQKWVGOCIZTSO-AWEZNQCLSA-N 265.316 2.435 0 1 CEAF Nc1ncnc2n[nH]c(Nc3cccc(Cl)c3)c12 3815293 ZDNMTYMNWKRHQA-UHFFFAOYSA-N 260.688 2.332 0 1 CEAF C[C@H]1C[C@@H]2C(=O)NC(=O)[C@H]2c2[nH]c3ccccc3c21 105478742 OLOSNFPZLRYELF-QOSJWCAFSA-N 254.289 2.031 0 1 CEAF CN1CC[C@]23CC(=O)CC[C@H]2[C@@H]1Cc1ccc(O)cc13 101223915 DRLCTBKVUWSSIT-XIRDDKMYSA-N 271.360 2.259 0 1 CEAF CCCC(=O)N[C@@H](CCC(=O)c1ccccc1)C(=O)O 26649064 LHXHGLQIIRNPGU-LBPRGKRZSA-N 277.320 2.019 0 1 CEAF COc1cc(C=C[C@@H]2C[C@@H](OC)CC(=O)O2)ccc1O 2356550589 XYDNLFAEGBOJKU-VXGBXAGGSA-N 278.304 2.135 0 1 CEAF COC(=O)c1nc(C)n(-c2cccc(Br)c2)n1 72181311 AVJMCMYPXRXYJK-UHFFFAOYSA-N 296.124 2.125 0 1 CEAF Cc1oc(CO)cc1C(=O)Nc1nc2c(s1)CCC2 72179364 VQRTUJMIHWRPOZ-UHFFFAOYSA-N 278.333 2.278 0 1 CEAF COC[C@@]1(O)c2c(C)cccc2C(=O)c2occ(C)c21 1911578862 TUZATSUSKXGNBQ-MRXNPFEDSA-N 272.300 2.323 0 1 CEAF CCCCCC[C@@H]1Cc2n[nH]c(-c3nnn[nH]3)c2C1 49554519 VLVVUYMWPUEPKA-VIFPVBQESA-N 260.345 2.275 0 1 CEAF CC1(C)OC(=O)c2c1ccn(CCc1ccccc1)c2=O 84723232 KWANEASLOCBCHT-UHFFFAOYSA-N 283.327 2.497 0 1 CEAF Cc1cc2ccnc(NC[C@@H]3CCCNC3)c2nc1O 473134921 JSLFYZQVSGHXSW-LLVKDONJSA-N 272.352 2.055 0 1 CEAF Nc1cc2nc(-c3cc(F)c(N)c(F)c3)[nH]c2cc1N 587134476 GWJGZKCWOXPUMZ-UHFFFAOYSA-N 275.262 2.255 0 1 CEAF Nc1cccc(C(=O)O)c1-c1nc2cccc(O)c2[nH]1 587250352 NEOJHNDBOSVITA-UHFFFAOYSA-N 269.260 2.216 0 1 CEAF CCCc1c(O)ccc2c1O[C@]1(C=COCC1=O)CC2=O 587486500 LKWGCXICGLEQSI-MRXNPFEDSA-N 288.299 2.162 0 1 CEAF N=c1[nH]cc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)nc-2[nH]1 586889132 LDSHCWVRVQJNMJ-BZKAFXDJSA-N 269.352 2.185 0 1 CEAF COc1cccc2nc([C@@H]3CC(=O)OC3(C)C)[nH]c12 586910027 NCIMHPZIXGHWKV-QMMMGPOBSA-N 260.293 2.381 0 1 CEAF CC1=C[C@H]2C(=O)c3nccc(Cl)c3C(=O)[C@H]2N=C1 1857615915 FIJRHKCGXNHZHE-XCBNKYQSSA-N 260.680 2.130 0 1 CEAF COCC[C@H]1C[C@@H]1c1cncc(N2CCCNCC2)c1 1772571205 FTYHMMVUGBYQCJ-BBRMVZONSA-N 275.396 2.021 0 1 CEAF CC1=CS[C@](O)(c2ccc(Cl)cc2)c2noc(=O)n21 5925151 PFZYNEDQOMUHNJ-GFCCVEGCSA-N 296.735 2.248 0 1 CEAF Cc1c(Cl)cccc1N1C(=O)[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C1=O 18055853 DPVFTLTYFCJFAZ-MPZDIEGVSA-N 289.718 2.091 0 1 CEAF Cc1cc(C)c(N2C(=O)[C@@H]3[C@@H]4C=C[C@H](O4)[C@@H]3C2=O)c(C)c1 101415917 QJMHXDGAUWAXNM-XDQVBPFNSA-N 283.327 2.055 0 1 CEAF CC(C)Cc1ccc(S(=O)(=O)n2cccn2)cc1 2494258 CIZDUCXALYYOPT-UHFFFAOYSA-N 264.350 2.319 0 1 CEAF CCC(=O)N[C@H]1CC[C@H](NC(=O)c2ccccc2)CC1 101539132 OOXSDIOVNPFMEV-OKILXGFUSA-N 274.364 2.254 0 1 CEAF CCOC(=O)[C@]1(C)CCCCN1C(=O)c1ccoc1 61895446 BRNWPZWFJIXUBC-AWEZNQCLSA-N 265.309 2.228 0 3 CEAF O=C1c2[nH]c3ccc(O)cc3c2CCn2cccc21 2356496903 RKJOFPQXRCCVLF-UHFFFAOYSA-N 252.273 2.462 0 1 CEAF CC1=CCC(=O)[C@]23CC[C@@H]4N(C)CCC[C@]42C(=O)C[C@H]13 2356616269 UULHZQYEEKIMDO-DLTLXFJOSA-N 273.376 2.355 0 1 CEAF CCCNC(=O)[C@@]1(C)CCCN(Cc2cccn2C)C1 61930832 DKFRVLQYVDABHA-INIZCTEOSA-N 277.412 2.153 0 3 CEAF CCCC1=C(C(=O)OCC)[C@H](c2ccco2)NC(=O)N1 76215482 WRHHNUZCUZVWLY-LBPRGKRZSA-N 278.308 2.251 0 1 CEAF COC(=O)c1nn(C(=O)c2cccc(N)c2)c2ccccc12 72177656 ALOMLJGWFOYLLE-UHFFFAOYSA-N 295.298 2.094 0 1 CEAF COc1ccc(C(=O)[C@H]2CN=C3C=CC=CN3C2)cc1OC 43120582 DIYUZAYWAKMYKO-ZDUSSCGKSA-N 298.342 2.300 0 1 CEAF CC1=CC2=NC[C@@H](C(=O)c3ccc(O)cc3)CN2C=C1 42920292 RVGXLSYVQRDSIA-CYBMUJFWSA-N 268.316 2.379 0 1 CEAF CC(=O)N[C@@H]1CCCCN(Cc2ccc(Cl)cc2)C1=O 199715648 RUIZFHOLDQYHID-CQSZACIVSA-N 294.782 2.357 0 3 CEAF CCc1cnc(Nc2ccc([C@@H]3CNCCO3)cc2)nc1 149957385 VMDDNVZFBSVVOR-HNNXBMFYSA-N 284.363 2.444 0 1 CEAF Cc1nc2cccnc2n2c(-c3cc(O)ccc3F)nnc12 145720586 GWNXVUOBUDPUMJ-UHFFFAOYSA-N 295.277 2.493 0 1 CEAF CCc1ccccc1CCCOC(=O)[C@H](O)CC 95571788 BTEITIJSVWCKAT-CQSZACIVSA-N 250.338 2.496 0 1 CEAF Oc1cc(N2CCc3n[nH]c(-c4ccncc4)c3C2)ccn1 263620240 ALNKCGBLFMOHAW-UHFFFAOYSA-N 293.330 2.135 0 1 CEAF in-vitro COc1ncc(F)cc1-c1nc2cc(CO)ccc2[nH]1 587176401 SBVASRSVJNFFGE-UHFFFAOYSA-N 273.267 2.265 0 1 CEAF COc1cc2c3c(c1)O[C@](C)([C@@H](C)CC(=O)O)[C@@H](C2)C3=O 587447579 SSMIXBTXCAYZSJ-LFZOIZTFSA-N 290.315 2.312 0 1 CEAF CN(C)c1ccc(-c2nc3cc([C@@H](N)N=O)ccc3[nH]2)nc1 587194554 JMCZCUGZKVJEKH-AWEZNQCLSA-N 296.334 2.415 0 1 CEAF COc1cc2c3c(c1)O[C@H](c1nccnc1C)[C@@H](C2)C3=O 587436226 OJGIBCBUGDDDIT-ZBEGNZNMSA-N 282.299 2.282 0 1 CEAF O[C@H](c1nc2cncc(Cl)c2[nH]1)C1CCOCC1 586913120 IKNOAWWCYGHHDQ-NSHDSACASA-N 267.716 2.071 0 1 CEAF Cn1cc(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)cn1 587875794 MXGKTDFDYBWHEP-UHFFFAOYSA-N 284.250 2.217 0 1 CEAF CC(C)[C@@H](c1nc2cc3c(cc2[nH]1)OCC(=O)N3)N(C)C 587198946 RNUAPDSPXMYWHS-AWEZNQCLSA-N 288.351 2.153 0 1 CEAF CC(=O)c1ccc2nc([C@H](N)Cc3cscn3)[nH]c2c1 587029569 QLDDYJIFAGXHLD-LLVKDONJSA-N 286.360 2.465 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnc(C)cn1)O2 587393972 OUICDMPLJZIKKO-CQSZACIVSA-N 269.304 2.382 0 1 CEAF C[C@@H]1CC[C@@H](O)[C@@]2(C)C[C@H]3OC(=O)[C@H](C)[C@H]3C=C12 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CC(C)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12 95579139 YWBHNABMSXRTSU-UHFFFAOYSA-N 297.322 2.091 0 1 CEAF CC1(C)CN(c2ccc(C#Cc3cncnc3)cn2)C(=O)O1 144581615 MLUBTJSGEZPYFM-UHFFFAOYSA-N 294.314 2.007 0 1 CEAF COc1ccccc1CC(=O)c1nc2c(O)nccc2[nH]1 587928963 FJDWEZVRVNDWEH-UHFFFAOYSA-N 283.287 2.098 0 1 CEAF Nc1cnc(-c2nc3cc(F)c(Cl)cc3[nH]2)nc1 587252213 AOFVBONETKIJNW-UHFFFAOYSA-N 263.663 2.395 0 1 CEAF COC[C@H](C)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444113 YHVLKTTVIQAYRB-PXTQAZKISA-N 276.332 2.484 0 1 CEAF Cc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1O 587561819 WJONSKGVYXEJDJ-UHFFFAOYSA-N 269.260 2.117 0 1 CEAF Cc1nc(C2CC2)sc1-c1nc2c(N)ncnc2[nH]1 587012738 TYQROHPRUXLLAX-UHFFFAOYSA-N 272.337 2.244 0 1 CEAF COc1cc2nc(CC(C)(C)CC(=O)O)[nH]c2cn1 587955806 PLMCBDCEEQCFFZ-UHFFFAOYSA-N 263.297 2.010 0 1 CEAF Cc1cc2c(O)nc(O)nc2nc1-c1ccc(N(C)C)cc1 587369557 KMFRFUKGJROVBR-UHFFFAOYSA-N 296.330 2.477 0 1 CEAF c1cc(CC2CCC2)c2c(n1)N1CCNC[C@H]1CC2 1857639896 WDUJNEUBVHIQQH-CQSZACIVSA-N 257.381 2.149 0 1 CEAF O=C(O)CCC1(CCC(=O)O)C(=S)Nc2ccccc21 13832588 IJOAKLSOTLZPAD-UHFFFAOYSA-N 293.344 2.407 0 1 CEAF COc1cccc(C[C@]2(C)SC(=O)[C@H](C)C2=O)c1 169717812 GQPBGPCSFIBSOP-OTYXRUKQSA-N 264.346 2.475 0 1 CEAF CC(=O)N1[C@@H]2CN(CC(F)(F)F)C[C@H]1[C@H]2c1ccccc1 100083560 BWVMOLLAFLGMIE-WDNDVIMCSA-N 298.308 2.247 0 1 CEAF COc1ccc2[nH]cc(C(=O)N[C@@H]3C[C@@H]4CC[C@H](C3)N4)c2c1 101798363 YGIAISDOARLTNV-GDNZZTSVSA-N 299.374 2.189 0 1 CEAF Nc1nc(-c2cccc(NC(=O)c3ccc[nH]3)c2)c[nH]1 103267311 VOYCRXHSXQQVLX-UHFFFAOYSA-N 267.292 2.239 0 1 CEAF CNC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1 64746212 FKOYPJWDEVSEKO-UHFFFAOYSA-N 293.330 2.081 0 1 CEAF C[C@@]1(CO)[C@@H](O)CC[C@]2(C)[C@H]3CC(=O)C[C@@H]3CC[C@@H]12 28767653 DWHXRIOGWREBEY-ULZMNHICSA-N 266.381 2.151 0 1 CEAF O=C1NC(=O)N(c2ccc3[nH]cnc3c2)[C@@H]1c1ccccc1 113894682 HZEIAWPYZBVCBW-CQSZACIVSA-N 292.298 2.360 0 1 CEAF CC[C@@H]1Nc2cccc([C@@H]3C[C@H]3CNC(C)=O)c2O1 28223633 WBLXSVRQLVGTTO-ZKYQVNSYSA-N 260.337 2.467 0 1 CEAF COc1ccc(Cl)c2c1C[C@@H]1[C@H](C2)OCCN1C 27550142 CWLSAPHNLUTFMV-OCCSQVGLSA-N 267.756 2.146 0 1 CEAF CC1=CC[C@H](O)[C@@H]2[C@H](C)C[C@@H]3[C@H](C)C(=O)O[C@H]3[C@@H]12 2356481263 JTCRDJVIUSZVFJ-MLVXWEHQSA-N 250.338 2.147 0 1 CEAF c1ccc(C[C@H]2NC[C@@H](Cc3ccccc3)N2)cc1 28238401 UCTDUHRRUZUUBA-SJORKVTESA-N 252.361 2.359 0 1 CEAF COC(=O)c1cc(C(=O)OC)c2c(Cl)cc(N)cc2n1 82152259 UIJFRMHHLNFUJG-UHFFFAOYSA-N 294.694 2.044 0 1 CEAF Cn1cc[n+](C)c1/C=C/c1ccc(Br)o1 40393425 CMZRBVUTKBBMOO-GQCTYLIASA-N 268.134 2.376 0 1 CEAF COc1ccc(C=O)cc1-c1nc2cncc(OC)c2[nH]1 587787933 SRYZCBBYJKJWNE-UHFFFAOYSA-N 283.287 2.455 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1csnn1)O2 587412320 AJSBSFQCTZREFV-NSHDSACASA-N 261.306 2.135 0 1 CEAF Oc1nc(O)c2cc(Cc3nc4ccccc4o3)cnc2n1 587555862 RKNVRRLBGHOUDR-UHFFFAOYSA-N 294.270 2.168 0 1 CEAF CCOc1cc([C@H](N)N=O)cc(Br)c1O 957564531 ZDKMJODXNVWRKO-SECBINFHSA-N 275.102 2.277 0 1 CEAF O=C(O)c1cc(/C=C2\NNC(=O)c3ccccc32)ccc1F 957636644 ZPEKKEIEGRQHKV-ZSOIEALJSA-N 298.273 2.270 0 1 CEAF c1ccc(-c2nccs2)c(OCC2=NCCN2)c1 13437850 WQQMEKYYFTXIEE-UHFFFAOYSA-N 259.334 2.191 0 1 CEAF CC1=CC[C@@H](O)[C@]2(C)CC[C@@](O)(C(C)(C)O)C[C@@H]12 15209032 JYAFOWYMYJPOAV-MXYBEHONSA-N 254.370 2.006 0 1 CEAF COc1ccc2cccc(CCNC(=O)/C=C/C(=O)O)c2c1 169311996 IBZOQUVBPKZXST-BQYQJAHWSA-N 299.326 2.148 0 1 CEAF CCO[C@H]1OC(=O)c2c(OC)c(C)c(O)c(COC)c21 206072570 OMFAQMMYOMIGGR-AWEZNQCLSA-N 282.292 2.061 0 1 CEAF Cc1ccc(Cc2n[nH]c(=O)n2-c2ccccc2)cc1 1647279 NTNNEQKPZLRLJX-UHFFFAOYSA-N 265.316 2.460 0 1 CEAF CCCCCCC1=NOC[C@@]1(C)C(=O)N[C@H](C)CN(C)C 4213268 RFHNNONCWJRCBW-CZUORRHYSA-N 297.443 2.416 0 1 CEAF CN(C)CC[C@@H](c1ccc2ccccc2c1)n1ncnn1 58590628 WHNHYVQHXLVZHR-INIZCTEOSA-N 281.363 2.367 0 1 CEAF CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2CC=C[C@@H]3[C@@H]1C5 100580918 JNJFKTKRRMLCEB-DMVWFOPNSA-N 269.344 2.227 0 1 CEAF COC(=O)C1=C(c2cccc(Cl)c2)[C@@H]2CC[C@H]1N2 28825734 QWJBNDKIQHTZLV-WDEREUQCSA-N 263.724 2.401 0 1 CEAF CCNC(=S)CCn1nc(-c2ccccc2)ccc1=O 28101391 MPMKQIKZQAJVJW-UHFFFAOYSA-N 287.388 2.237 0 1 CEAF COC(=O)[C@H]1[C@H]2C[C@@H]3CC[C@H]1N3C/C2=C\c1ccccn1 100041752 SKLGDOLOUGYSCJ-VONVKLKFSA-N 284.359 2.121 0 1 CEAF COC(=O)C[C@@H]1C(=O)c2c(C)nc3ccccc3c2C1=O 103286808 KROZTEBLJXUXEX-SNVBAGLBSA-N 283.283 2.102 0 1 CEAF c1cncc([C@@H](c2nnnn2C2CCCC2)N2CCCC2)c1 57710356 FTOJRUCGDZBCQV-HNNXBMFYSA-N 298.394 2.368 0 3 CEAF C[C@@H]1N=C(S)N(Nc2cccc(Cl)c2)[C@H]1C(=O)O 29334655 AEWVARYEEFBPKY-IMTBSYHQSA-N 285.756 2.110 0 1 CEAF Cc1ncc(CO)c2c(Nc3ccccn3)c(N)oc12 95576892 IXCZWHPHEPFLQM-UHFFFAOYSA-N 270.292 2.349 0 1 CEAF CC1(C)[C@@H](O)CC[C@]2(C)C3=C(CC[C@@H]12)C(=O)OC3 95574852 AJWGJOBMBGXSSP-SLEUVZQESA-N 250.338 2.437 0 1 CEAF NC(=O)Nc1ccc(-c2nc3ccncc3[nH]2)cc1 587243468 MGQGFLSIDGPXIQ-UHFFFAOYSA-N 253.265 2.116 0 1 CEAF Cc1oc2c(c1C)-c1nc3nc(O)nc(O)c3cc1CC2 587560726 JLPUORKXCAJCIL-UHFFFAOYSA-N 283.287 2.411 0 1 CEAF Oc1nncc2nc(-c3cc(S)ccc3F)[nH]c12 587143029 SXWRLYWRIMHXMC-UHFFFAOYSA-N 262.269 2.153 0 1 CEAF COc1ccc2nc([C@@H]3CC(=O)OC3(C)C)[nH]c2c1 586909084 LEYINAOXCNXECC-VIFPVBQESA-N 260.293 2.381 0 1 CEAF NS(=O)(=O)Cc1ccc(-c2nc3ccccc3[nH]2)cc1 586929843 HBIDXRQTXVDGEB-UHFFFAOYSA-N 287.344 2.018 0 1 CEAF Nc1c(-c2nc3c(O)nc(O)nc3[nH]2)ccc2ccccc12 587253871 RSOBSPBGVODKKO-UHFFFAOYSA-N 293.286 2.167 0 1 CEAF Cc1cc(Cl)cnc1-c1ccc2c(O)nc(O)nc2n1 587368373 IJKJWNRHWMJREA-UHFFFAOYSA-N 288.694 2.460 0 1 CEAF CN(C)c1ccnc2sc3c(=O)n(C4CC4)cnc3c12 13676116 JPVQCDSYIVAGIU-UHFFFAOYSA-N 286.360 2.407 0 1 CEAF CCOC(=O)C1=C(C)c2ccccc2O[C@@H]1C(=O)OCC 13813418 BOOZGELNZWWONW-AWEZNQCLSA-N 290.315 2.347 0 3 CEAF CC(C)CCCCCn1c(=O)[nH]c(=O)c2[nH]c(Cl)nc21 150123856 ZNVJRZYGHAXJHF-UHFFFAOYSA-N 298.774 2.283 0 1 CEAF CN1CC[C@]23CCCO[C@@H]2[C@H]1Cc1ccc(O)cc13 169347113 RFNWFZMJOKXVOP-OAGGEKHMSA-N 259.349 2.069 0 1 CEAF O=C1NCCc2nc(COc3cccc(F)c3)ccc21 165803883 DJXWKSCORZAPQN-UHFFFAOYSA-N 272.279 2.086 0 1 CEAF COc1ccc(C(=O)c2cccc(CC(=O)O)c2N)cc1 28769452 RSTMBQVADWZPHX-UHFFFAOYSA-N 285.299 2.136 0 1 CEAF Cc1c(O)cc2c(c1CO)[C@](C)(CO)CC2(C)C 2356334701 LUTQJGAFKHCXLT-HNNXBMFYSA-N 250.338 2.124 0 1 CEAF COc1c(OC)c2c(C)ccc(OC)c2oc1=O 6070753 PBNGNFYXCSOWSN-UHFFFAOYSA-N 250.250 2.127 0 1 CEAF COc1cc(Cc2cnc(N)nc2N)cc2c1NCC[C@@H]2C 29562854 AXNZFCMTBSSQSI-VIFPVBQESA-N 299.378 2.160 0 1 CEAF COc1nc2cc(Cl)ccc2nc1N1CCN(C)CC1 29052436 QMNBRYSQAGUIKX-UHFFFAOYSA-N 292.770 2.044 0 1 CEAF C[C@]1(O)CCC[C@@]2(C)CCC(=C(CO)CO)C[C@@H]12 2356829785 JBXXDJKFQDESAJ-ILXRZTDVSA-N 254.370 2.009 0 1 CEAF COc1ccc(OC)c(-c2nc(=O)ss2)c1 95585901 IOAOZSVRMBFEBQ-UHFFFAOYSA-N 255.320 2.249 0 1 CEAF CC(C)[C@@](C)(O)c1nc2ccc(C(=O)N(C)C)cc2[nH]1 586890588 RGVISHRSWPJZOD-OAHLLOKOSA-N 275.352 2.128 0 1 CEAF Nc1ccc(/C=C\c2nc3ccnc(O)c3[nH]2)cc1 587251799 NAXDFCZYNLGLFX-UTCJRWHESA-N 252.277 2.416 0 1 CEAF Cc1c(Cl)ccc2nc(CC(=O)N(C)C)[nH]c12 587197709 UGFXDGTUOZXOBX-UHFFFAOYSA-N 251.717 2.155 0 1 CEAF N[C@@H](N=O)c1ccc2nc(-c3cccc(CO)c3)[nH]c2c1 586895168 RZBPDWJRPYUNNR-AWEZNQCLSA-N 282.303 2.446 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccncn1)O2 587396337 ZWZVXXLCZBBZEO-HNNXBMFYSA-N 269.304 2.248 0 1 CEAF COC(=O)c1cc2[nH]c([C@@H](N)C(C)C)nc2cc1OC 587259260 RSLNBYNPCVIVLA-LBPRGKRZSA-N 277.324 2.014 0 1 CEAF FC(F)(F)COc1cc(-c2nc3cncnc3[nH]2)ccn1 587091312 IEDILIFZFGYBSZ-UHFFFAOYSA-N 295.224 2.356 0 1 CEAF Nc1cc(C(=O)O)ccc1Cc1nc2ccc(O)cc2[nH]1 587250777 ZAYHTHLVTDWBPU-UHFFFAOYSA-N 283.287 2.140 0 1 CEAF CCCc1c(O)ccc2c1O[C@@H](c1cn(C)nn1)CC2=O 587474233 DAYNXDHOKBQYRV-CQSZACIVSA-N 287.319 2.180 0 1 CEAF C[C@@H]1C(=O)CC[C@@H]1Cc1nc2ccc([C@H](N)N=O)cc2[nH]1 587963306 MPFMUILFONMUBQ-IQMYEBEASA-N 286.335 2.444 0 1 CEAF Nn1c(S)nc2scc(-c3ccc(F)cc3)c2c1=O 957656326 AVWUUAVHOLPGIF-UHFFFAOYSA-N 293.348 2.267 0 1 CEAF CO[C@@H]1C[C@H]([C@H]2NCCc3ccc(F)c(C)c32)[C@H](OC)O1 962144664 LPUSMDBGSKUSNS-WXYCVUISSA-N 295.354 2.302 0 1 CEAF CSc1nnc(C)c(-c2cnnc(SC(C)C)n2)n1 1857604460 IIFXAERTWJWKNJ-UHFFFAOYSA-N 294.409 2.254 0 1 CEAF CO[C@H]1CC=C2CCN3CCCC4=C(CC(=O)OC4)[C@]23C1 14650560 KMUGWVTVAHQIOV-YOEHRIQHSA-N 289.375 2.203 0 1 CEAF COc1ccc(Cl)c2c1C[C@@H](CN(C)C)C2=O 169319328 OKUJJSJIGWYGLW-QMMMGPOBSA-N 253.729 2.265 0 1 CEAF N[C@@H](Cc1c[nH]cn1)C(=O)COc1ccc2ccccc2c1 169321762 DZYGJVGKQKEBOR-INIZCTEOSA-N 295.342 2.081 0 1 CEAF C[C@@H]1SC(=O)NN=C1c1ccc2c(c1)C1(CC1)C(=O)N2 3787513 OSRABMBLFJSDDJ-ZETCQYMHSA-N 287.344 2.219 0 1 CEAF CC(C)(C)Nc1nc(NC(C)(C)C)nc(-n2ccnc2)n1 4004596 KPRCKWODICKQRK-UHFFFAOYSA-N 289.387 2.478 0 3 CEAF CCc1c(Cc2ccccc2)n(CSC)c(=O)[nH]c1=O 6425257 GSYPRNTVAPHBIW-UHFFFAOYSA-N 290.388 2.010 0 1 CEAF O=C1O[C@@H](CO)C=C1c1ccc(Cl)c(Cl)c1 6525078 HZSJOQGYIUOZOW-SSDOTTSWSA-N 259.088 2.295 0 1 CEAF Clc1ncnc2c1ncn2[C@@H]1[C@H]2OC[C@H]3C[C@@H]1C[C@@H]32 102068288 ABTYSBFMIZEXTB-IKLRXMNNSA-N 276.727 2.076 0 1 CEAF COP(=O)(COC(=O)COc1ccccc1)OC 103201131 ZOIRVTGBVIKGID-UHFFFAOYSA-N 274.209 2.052 0 1 CEAF COCCNc1n[nH]c(N)c1-c1nc2ccccc2s1 114399655 MOKGSMNDKXWXAO-UHFFFAOYSA-N 289.364 2.327 0 1 CEAF CC(C)(O)[C@@H]1CCC[C@@]2(C)[C@H]1[C@@](C)(O)CC[C@H]2O 2356622044 ZPDHVDPIZLFYGN-AMVBZWJASA-N 256.386 2.086 0 1 CEAF COc1ccc2c3c4n(c2c1)C(=O)C(=O)C[C@@H]4N(C)C=C3 2356737947 MRBMEJMIUZIMKG-ZDUSSCGKSA-N 282.299 2.220 0 1 CEAF COc1ccc2cccc(CCNC(=O)CF)c2c1 73197250 JCYKAJRXJDQCLO-UHFFFAOYSA-N 261.296 2.477 0 1 CEAF COC[C@@H](C)C[C@]1(O)C2=NCCCN2c2ccccc21 34243257 GMFLIHVOTIJJEJ-BLLLJJGKSA-N 274.364 2.169 0 1 CEAF COc1cc(O)ccc1-c1nnc2cc(C)nc(C)n12 42920675 LLZFPIVQLGNMQA-UHFFFAOYSA-N 270.292 2.122 0 1 CEAF O=C(O)c1ccccc1NC(=S)N1CCCC1 43063320 UNLHVASPFYXVFE-UHFFFAOYSA-N 250.323 2.177 0 1 CEAF COc1cc(/C=C/[C@@H]2C[C@@H](OC)CC(=O)O2)ccc1O 95913554 XYDNLFAEGBOJKU-WEPHUFDCSA-N 278.304 2.135 0 1 CEAF biogenic,in-vitro C[C@H](c1cc2ccc(O)cc2s1)N(O)C(N)=O 95617654 ZQQVPNNYZLDMMO-ZCFIWIBFSA-N 252.295 2.438 0 1 CEAF endogenous,world CC(C)NC1=NS(=O)(=O)c2cc(Cl)ccc2S1 95583626 BSBYIYXSZOMQAS-UHFFFAOYSA-N 290.797 2.488 0 1 CEAF Cn1nnc(-c2nc3cc(Cl)cnc3[nH]2)c1C(F)F 587129527 XJSUIUVVKHKSLZ-UHFFFAOYSA-N 284.657 2.344 0 1 CEAF COc1ccc(C=O)cc1-c1nc2cccnc2[nH]1 587785976 FPWZKPNVAQNBLM-UHFFFAOYSA-N 253.261 2.446 0 1 CEAF COc1ccc2nc(-c3cccc(CO)c3)[nH]c2n1 586895127 PYRJMOSSBDFBNF-UHFFFAOYSA-N 255.277 2.126 0 1 CEAF COc1cc2c3c(c1)O[C@]1(CCC[C@H](CO)C1)[C@@H](C2)C3=O 587450457 LZTSHWGQDHZIIQ-SVKFGRERSA-N 288.343 2.364 0 1 CEAF COC(=O)[C@@H]1C(=O)Cc2nc3cccc4c3c(c2[C@@H]1C)CC4 587214922 XJFOHUQPOLFMOQ-FVMDXXJSSA-N 295.338 2.351 0 1 CEAF O=c1ccc2cc(-c3nc4cnncc4[nH]3)ccc2o1 586917686 HTZMUDDZMBIVGV-UHFFFAOYSA-N 264.244 2.126 0 1 CEAF CS[C@@H]1CC[C@]12NCCc1ccc(C(=O)N(C)C)cc12 962921884 FPIKWKMYWHLFLK-GDBMZVCRSA-N 290.432 2.255 0 1 CEAF O=C(O)c1ccc(F)c([C@H]2NCCc3ccc(O)cc32)c1 963350302 ASJSNJAACSMFND-HNNXBMFYSA-N 287.290 2.465 0 1 CEAF Cc1cccc(CN2C(=O)c3cc(O)cc(O)c3C2=O)c1 1772643261 KNLSLMRPHSOXAF-UHFFFAOYSA-N 283.283 2.202 0 1 CEAF C[C@@]1(O)[C@@H]2CC[C@@](C)(O)[C@@H]2/C=C/CC[C@@](C)(O)[C@@H]2C[C@H]21 166475519 XECZYWPBCYXBMY-ABDXGXQTSA-N 280.408 2.252 0 1 CEAF NCCN1CCC(c2c[nH]c3cc(F)ccc23)CC1 22939581 XFRVUAWMTUZCRN-UHFFFAOYSA-N 261.344 2.445 0 1 CEAF O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1ccc2c(c1)CCC2 3913059 OIGLKLBQKFGQRG-SDSIWUNFSA-N 279.339 2.487 0 1 CEAF C[C@H]1C[C@H]2C(=O)NC(=O)[C@H]2c2[nH]c3ccccc3c21 105478735 OLOSNFPZLRYELF-LPBBDHJYSA-N 254.289 2.031 0 1 CEAF Cc1[nH]c(=O)c(C=O)c2c1C[C@H](c1ccncc1)CC2 27108275 JXVTZYUZPWFGQF-GFCCVEGCSA-N 268.316 2.163 0 1 CEAF O=C(CCCCCCNC(=O)NO)Nc1ccccc1 40567090 FCYZDWGIGZLKQI-UHFFFAOYSA-N 279.340 2.264 0 1 CEAF CCN1CCC2(CC1)O[C@@H](CCO)Cc1ccccc12 653827720 VXLOPDVVJFDKHN-HNNXBMFYSA-N 275.392 2.321 0 1 CEAF COc1c(F)cc(-c2nc3cnnc(O)c3[nH]2)cc1F 587135226 VUKXAAXJRUXWNM-UHFFFAOYSA-N 278.218 2.012 0 1 CEAF O=[S@](Cc1nc2ccc(F)c(F)c2[nH]1)CC1CC1 586961015 ZNNKTWUPEFKKTJ-SFHVURJKSA-N 270.304 2.500 0 1 CEAF C=C(NC(C)=O)c1nc2c(F)c(F)c(F)c(F)c2[nH]1 587204008 TZESGAWGPZQKCL-UHFFFAOYSA-N 273.189 2.226 0 1 CEAF Fc1cc(Cl)cc2nc(C[C@@H]3COCCO3)[nH]c12 586909061 DVWYALAXNWHHFD-MRVPVSSYSA-N 270.691 2.313 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(c1ccncn1)[C@@H](C2)C3=O 587435598 HHMUOKWWCSJZJJ-MEDUHNTESA-N 282.299 2.148 0 1 CEAF C[C@H]1C(=O)CC[C@@H]1Cc1nc2c(S)nc(S)nc2[nH]1 587963890 VJOVCQFLWMDDSB-PHDIDXHHSA-N 294.405 2.088 0 1 CEAF N=C(N)c1ccc(NC(=O)c2ccccc2O)c(F)c1 1857556450 XHTYXWZYYUWHOG-UHFFFAOYSA-N 273.267 2.068 0 1 CEAF COc1ccccc1/C=C/c1cc(=O)c(O)cn1C 1772602774 YKRMCVZZHVPJRO-BQYQJAHWSA-N 257.289 2.270 0 1 CEAF COc1ccc2cccc(CCC(=O)NC3CC3)c2n1 1772594064 GDCIQALNTQFAEI-UHFFFAOYSA-N 270.332 2.455 0 1 CEAF O=C1N[C@@H](Oc2ccccc2)CN(c2ccccc2)N1 13759073 RGFIWUKWUYFCAE-AWEZNQCLSA-N 269.304 2.126 0 1 CEAF O=C1NC(=O)N(c2ccccc2)[C@@H]1c1ccccc1 13679319 BDGMEPAZTWBSPP-CYBMUJFWSA-N 252.273 2.484 0 1 CEAF CCCCOc1ccc([C@H](CC(=O)NC)C(=O)O)cc1 3155515 FIMCZBWYIVJRCZ-ZDUSSCGKSA-N 279.336 2.170 0 3 CEAF COC(=O)[C@H]1C[C@H]2CC[C@H]([C@H]1c1ccccc1)N2C 101256588 KCKMEVZULURHST-BARDWOONSA-N 259.349 2.426 0 1 CEAF OCCNC(=S)Nc1ccnc2cc(Cl)ccc12 28950221 OUNVQXCNDYQSOD-UHFFFAOYSA-N 281.768 2.167 0 1 CEAF Cc1cc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](O4)[C@@H]3C2=O)ccc1Cl 101136457 OVMIORPNOMVMNH-LPWJVIDDSA-N 291.734 2.315 0 1 CEAF CC(C)N1C[C@@H]2C[C@@H](CN(C(=O)c3ccc(N)cc3)C2)C1 26576635 IKTQKPNZZXKILN-OKILXGFUSA-N 287.407 2.071 0 1 CEAF CO[C@H](C(N)=O)[C@@H](Oc1ccccc1)c1ccccc1 2356740663 AMNJSIGMSPZVEH-GJZGRUSLSA-N 271.316 2.307 0 1 CEAF C[C@]1(CO)C[C@@H]2C=C(C(=O)O)[C@@H]3CC[C@]3(C)[C@H]2C1 2356789692 DPGWEFMANROYDO-CTFRNJQSSA-N 250.338 2.452 0 1 CEAF Cc1cc(OP(=O)(O)O)c2c(CCN(C)C)c[nH]c2c1 2356824087 GRVIYBZBJPKEIH-UHFFFAOYSA-N 298.279 2.052 0 1 CEAF CCC(=O)N1CC[C@]1(C)C(=O)Nc1cccc(OC)c1 61903903 UMXHKELCRBOJIA-OAHLLOKOSA-N 276.336 2.035 0 3 CEAF C[C@H](CCC[C@](C)(O)c1ccc(C(=O)O)cc1O)C(=O)O 2356850998 QCWCADCWFPVLMA-PSLIRLAXSA-N 296.319 2.189 0 1 CEAF CNC(=O)c1nc(NCc2cccnc2)nc2ccsc12 48998245 QBVQGHRDPUQNOB-UHFFFAOYSA-N 299.359 2.058 0 1 CEAF C[C@@H]1C(=O)Nc2ccccc2N1C(=O)c1cccnc1 377954066 NARXAPXQFBBHFQ-SNVBAGLBSA-N 267.288 2.069 0 1 CEAF O=C1[C@H]2CN(CC3CC3)C[C@@H]2CN1c1ccsc1 299842344 MMKJKQIPWGEDDE-YPMHNXCESA-N 262.378 2.053 0 1 CEAF N=c1[nH]ccc2nc(-c3csc4c3CCOC4)[nH]c12 587031646 JTVGFRMPOVRTHN-UHFFFAOYSA-N 272.333 2.172 0 1 CEAF CCCc1c(O)ccc2c1O[C@H](C1COC1)CC2=O 587494143 XJIJRMLOLDYHJM-AWEZNQCLSA-N 262.305 2.325 0 1 CEAF C1=C(c2nc3ccc(-n4cnnn4)cc3[nH]2)CCC1 586883462 JUCQGCQGJYNXPZ-UHFFFAOYSA-N 252.281 2.106 0 1 CEAF COc1cc2c3c(c1)O[C@H](c1ccc(O)cn1)[C@@H](C2)C3=O 587436942 VRENHQJRLMADOZ-ZBEGNZNMSA-N 283.283 2.285 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)C(Br)=CCC3 587367133 TXNCXMACTZNQMY-UHFFFAOYSA-N 294.108 2.118 0 1 CEAF C[C@H](O)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587612430 VIYJWWSZFWQRGU-LQBHMHGISA-N 286.283 2.103 0 1 CEAF CCCc1c(O)ccc2c1O[C@@]1(CCCNC1)CC2=O 587479582 CKXMHBFDYSSUKP-INIZCTEOSA-N 275.348 2.432 0 1 CEAF CC(C)(C)OC(=O)N1CCC[C@H](C[C@H](N)N=O)C1 957692795 SJXKNSYZAKPJPG-NXEZZACHSA-N 257.334 2.075 0 1 CEAF CC(=O)[C@]1(C)[C@H]2CC[C@@](C)(O)C[C@@H]2C=C[C@@]1(C)O 1857746940 YAYPYLHOLGSFLY-VQJWOFKYSA-N 252.354 2.070 0 1 CEAF O=C1NN(c2ccccc2)C[C@@H]1Sc1ccccn1 13821629 CXAJQEZNTDRWNS-LBPRGKRZSA-N 271.345 2.094 0 1 CEAF NC(=O)Cn1c(-c2ccc(Cl)cc2)nc2ncccc21 13824871 UEXGMDCORQASLM-UHFFFAOYSA-N 286.722 2.237 0 1 CEAF CN(c1nc(-c2cn[nH]c2)nc2cnccc12)C1(C)CC1 1857549250 XYSNROXCNFVAQS-UHFFFAOYSA-N 280.335 2.404 0 1 CEAF CCCCNc1nc(N)nc2cccc(OCCOC)c12 205014006 YKHHZDXYYMQBDX-UHFFFAOYSA-N 290.367 2.449 0 1 CEAF Oc1ccc([C@@H]2NCCN[C@@H]2c2ccc(O)cc2)cc1 22925780 HLGPUULQSDIQOP-IYBDPMFKSA-N 270.332 2.073 0 1 CEAF Cc1nnc(N(Cc2ccco2)C(=O)c2ccno2)s1 1349036 CWAMGVBQQCRXLQ-UHFFFAOYSA-N 290.304 2.275 0 3 CEAF Cc1ccc(C(=O)NC2C[C@H]3CC[C@H](C2)N3C)cc1 2792127 TWPZOOUBDWDJKS-HUUCEWRRSA-N 258.365 2.350 0 1 CEAF O=C(O)C1=C[C@H](c2ccccc2)C[C@H](OCCCCO)O1 6885534 NEJKVOJRPUHCAX-DZGCQCFKSA-N 292.331 2.274 0 3 CEAF NC[C@@H]1C[C@]1(C(=O)N1CCCCCC1)c1ccccc1 29128097 PZVMCTLCQFNWSD-RDJZCZTQSA-N 272.392 2.306 0 1 CEAF CCCC(=O)[C@@](O)(Cn1cncn1)c1ccccc1Cl 26013642 UYVVXABFYBJLQK-CQSZACIVSA-N 293.754 2.189 0 1 CEAF CC1=C[C@H](O)[C@@H]2[C@H](CC(C)=CCC1)O[C@H](O)[C@H]2C 2356508279 SVNAAHXPZORAGX-LXFSFDBISA-N 252.354 2.393 0 1 CEAF CSC=CC(=O)NCCCCOC(=O)C=CSC 2356510650 GVFWUEUUBBYYPB-UHFFFAOYSA-N 289.422 2.179 0 1 CEAF CN[C@H]1Cc2c[nH]c3cccc(c23)[C@@H]1C=C(C)C(=O)O 2356675382 TZLYAPAOEFQZDW-JSGCOSHPSA-N 270.332 2.427 0 1 CEAF CC(=O)O[C@@H]1[C@@H]2[C@H]([C@@H]3[C@@H]1C3(C)C)[C@](C)(O)CCC[C@]2(C)O 2356721493 GMVSBFBQBSROPT-JROBPNCZSA-N 296.407 2.122 0 1 CEAF c1cncc(CNC[C@@H]2COCc3nc4ccccc4n32)c1 2356780403 VMTOOBGTQBAGBS-CQSZACIVSA-N 294.358 2.292 0 1 CEAF CC(C=C[C@@H]1C(C)(C)CCC[C@]1(O)CO)=CC(=O)O 2356815145 CPCPGWKAUSNIIR-DOMZBBRYSA-N 268.353 2.123 0 1 CEAF CO[C@@H]1OC(=O)[C@]2(C[C@@H]3C=C(C)CC[C@@H]3C2(C)C)[C@@H]1O 2356822511 FWJHXCUDYYDBKW-WKIHFJMMSA-N 280.364 2.265 0 1 CEAF Cc1cccnc1-c1nnc(-c2ncccc2C)nn1 38863538 NNEXMQHFVWHKPT-UHFFFAOYSA-N 264.292 2.007 0 1 CEAF COc1ccc2nc(Cl)c([S@@](C)=O)nc2c1 299859037 VKWVAOWRZWIVLH-MRXNPFEDSA-N 256.714 2.029 0 1 CEAF Cc1cncc2nc(-c3cnc([C@@H](C)O)s3)[nH]c12 587022729 WFDQZZDRYOSIKM-SSDOTTSWSA-N 260.322 2.443 0 1 CEAF CC1(C)OC(=O)C[C@@H]1c1nc2cccc(C(=O)O)c2[nH]1 586910486 PKXCYYGCBVGACZ-MRVPVSSYSA-N 274.276 2.070 0 1 CEAF Nc1cccc(O)c1-c1nc2cnc(C(F)(F)F)[nH]c-2n1 587249765 JFAVLLQCNAJFTP-UHFFFAOYSA-N 295.224 2.278 0 1 CEAF O=C1CC[C@]2(CCc3nc4cccc5c4c(c3C2)CC5)N1 587213003 WXGCVGAERPMUEA-SFHVURJKSA-N 278.355 2.471 0 1 CEAF COc1ccc(C=O)cc1-c1nc2ccc(C(N)=O)cc2[nH]1 587785736 BUHHHIHXPALKOL-UHFFFAOYSA-N 295.298 2.150 0 1 CEAF CCCc1c(O)ccc2c1O[C@@]1(C=COCC1=O)CC2=O 587486495 LKWGCXICGLEQSI-INIZCTEOSA-N 288.299 2.162 0 1 CEAF CNC(=O)[C@H]1C[C@@H]1c1nc2ccc(Br)cc2[nH]1 587235815 QEAVDXVGVINAIQ-YUMQZZPRSA-N 294.152 2.175 0 1 CEAF N[C@H](Cc1c[nH]c2ccc(F)cc12)c1nc2cncnc2[nH]1 587174530 KEOLMXQBMHZWNT-LLVKDONJSA-N 296.309 2.216 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(c1cn(C)nc1C)[C@@H](C2)C3=O 587433442 YGBFPNFFWVRUPK-YVEFUNNKSA-N 298.342 2.400 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(c1cn(C)c(C)n1)[C@@H](C2)C3=O 587429243 ADUBRMCERGWTIB-YVEFUNNKSA-N 298.342 2.400 0 1 CEAF NC[C@@]1(c2cccnc2)c2ccc(F)cc2C[C@H]2CCCN21 963113716 ZOFLMADKOBFIJA-SJLPKXTDSA-N 297.377 2.444 0 1 CEAF CC(C)(O)C1=CC[C@@](C)(O)[C@H]2CC[C@@](C)(O)[C@H]2C1 1857577159 SEBVZSBGRGYWSJ-DDHJSBNISA-N 254.370 2.006 0 1 CEAF NC(=O)c1ccc2[nH]nc(-c3ccc(O)cc3)c2c1 1772642730 PTAPOYDZDJCUAP-UHFFFAOYSA-N 253.261 2.034 0 1 CEAF Nc1nc(Nc2cc(F)c(Cl)c(F)c2)cc(=O)[nH]1 5542915 RMBYHZINIOGGFX-UHFFFAOYSA-N 272.642 2.027 0 1 CEAF C[C@]12CCCN1Cc1n[nH]c(=O)c3cccc4[nH]c2c1c43 150195114 YDYWCKXGGCVENO-MRXNPFEDSA-N 280.331 2.229 0 1 CEAF Cc1cccc(-c2[nH]c(O)nc2-c2ccc3ncnn3c2)n1 169335948 FWFCSBDRGALCKF-UHFFFAOYSA-N 292.302 2.195 0 1 CEAF COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1cccnc1 169371927 VLOHMAQWBNIHQH-LIAXASDWSA-N 284.359 2.121 0 1 CEAF CC(=O)Nc1ccccc1-c1nnn(-c2ccccc2)n1 1857753220 RLYPVJCLKIRFPS-UHFFFAOYSA-N 279.303 2.288 0 1 CEAF CC(=O)N[C@H](C(=O)NCc1ccccc1)c1ccsc1 8036 ZXOUJKZTYIKUBQ-AWEZNQCLSA-N 288.372 2.242 0 1 CEAF CC(C)[C@]1(O)CC[C@]2(C)CC[C@H](O)[C@](C)(O)[C@H]2C1 2356384875 DGEGVZSXMYNXLE-LXFSFDBISA-N 256.386 2.086 0 1 CEAF O=c1c2ccccc2nnn1CCCCCCn1ccnc1 26389366 ULIZVILTOGQWKG-UHFFFAOYSA-N 297.362 2.249 0 1 CEAF N=C(N)c1ccc(C2=Cc3ccc(C(=N)N)cc3C2)cc1 27880909 KMRREDJDPNDZJC-UHFFFAOYSA-N 276.343 2.351 0 1 CEAF CN1CCN(C(=O)c2cc3sc(Cl)cc3[nH]2)CC1 28529064 RTKCXPXQTNXWNU-UHFFFAOYSA-N 283.784 2.270 0 1 CEAF CC(C)(O)[C@@H]1C=C2[C@@]3(C)CC[C@@H](O)[C@@]2(CC1)CO3 2356416107 ITMQWRKFGMSYNO-BTQDYEIMSA-N 252.354 2.024 0 1 CEAF CCNc1nc2ccc(OC)cc2n2c(CC)nnc12 26378170 JYFWKNBGVIYWRR-UHFFFAOYSA-N 271.324 2.280 0 1 CEAF C[C@@]1(CO)[C@@H](O)CC[C@]2(C)[C@H]3CC(=O)C[C@H]3CC[C@@H]12 28768299 DWHXRIOGWREBEY-QKRFXLAJSA-N 266.381 2.151 0 1 CEAF CCOc1cc2ccc(OC(C)(C)C(=O)O)cc2oc1=O 26572292 LNCPNMIBJBZWKQ-UHFFFAOYSA-N 292.287 2.434 0 1 CEAF C[C@H](CCC(=O)C(C)(C)O)[C@@H]1C=C[C@@](C)(O)CC1 2356699422 SIPNOLNROKKJJJ-LALPHHSUSA-N 254.370 2.460 0 1 CEAF c1cc(OCC2CCCCC2)nc(N2CCNCC2)c1 28227400 HFTNTSJFXFBNHH-UHFFFAOYSA-N 275.396 2.450 0 1 CEAF CCC[C@H](O)C[C@@H]1Cc2cc(OC)cc(OC)c2C(=O)O1 49066435 CKBITDZINZYBOF-AAEUAGOBSA-N 294.347 2.336 0 1 CEAF NCCc1c2c(c(Br)c3c1OCC3)OCCC2 40938867 VOQWACFRDPJQQY-UHFFFAOYSA-N 298.180 2.210 0 1 CEAF CCCc1nn(C)c2c(=O)[nH]c(-c3ccc(OC)cc3)nc12 84724020 BUFJCQZXYNSWBG-UHFFFAOYSA-N 298.346 2.285 0 1 CEAF NCc1ccc2[nH]c3nc(N)nc(N4CCCCC4)c3c2c1 221381366 OCWFTDLVUDVVJO-UHFFFAOYSA-N 296.378 2.142 0 1 CEAF CC(C)n1ncnc1-c1nc2n(n1)-c1ccccc1OCC2 96269670 TWCCJOWGASKGNM-UHFFFAOYSA-N 296.334 2.042 0 1 CEAF N[C@@H]1CCc2cccc(-c3ccncc3)c2CC1=O 473081774 DEXUXZGVPJZEIA-OAHLLOKOSA-N 252.317 2.134 0 1 CEAF CCOC(=O)c1cn(-c2cc3ccccc3c(=O)o2)cn1 653785895 JKHNKCQDHXSFAP-UHFFFAOYSA-N 284.271 2.155 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC[C@H](C)C1=O)O2 587406195 QSNXKJUKHJRCRV-BJOHPYRUSA-N 259.305 2.280 0 1 CEAF CCOC(=O)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587522747 HQODOAWGNRYMOC-AWEZNQCLSA-N 274.316 2.462 0 1 CEAF COc1cc2nc(-c3cc(F)c(N)c(F)c3)[nH]c2cn1 587135036 QQQKPJABVRFQIK-UHFFFAOYSA-N 276.246 2.494 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(c1cccnn1)[C@@H](C2)C3=O 587436311 NNBHVIVREPLGKZ-MEDUHNTESA-N 282.299 2.148 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccnn1C)O2 587389871 DGIWXYWOBFAIIQ-CYBMUJFWSA-N 257.293 2.017 0 1 CEAF CNc1nc2c(Cl)cc(Cl)cc2n1COCCO 5852651 OFOUPDGKKHGZFC-UHFFFAOYSA-N 290.150 2.351 0 1 CEAF O=C(O)C1=NN2C(=O)Nc3cc(Cl)ccc3[C@@H]2C1 13472601 OWXURGXAWBPHEV-VIFPVBQESA-N 265.656 2.073 0 1 CEAF C[C@H]1C=C2C(=O)OC[C@H]2[C@@H](O)[C@@H]2CC(C)(C)C[C@@H]12 14486966 WAZRIBIDVKNFFE-FXAPSIEYSA-N 250.338 2.149 0 1 CEAF endogenous,in-man CC(C)CC(=O)C[C@@]1(C)CC[C@@H](C2=CCOC2=O)O1 14556668 WZUJTFLPWFXBST-DZGCQCFKSA-N 266.337 2.413 0 1 CEAF endogenous,in-man O=C(OCc1cn(Cc2ccccc2)nn1)N1CCCC1 203463154 LNSFXYKRFKWPLZ-UHFFFAOYSA-N 286.335 2.059 0 3 CEAF CC[C@H]1Sc2ccccc2N(CC(=O)NC2CC2)C1=O 219939 CBLVOFHIHMDDAP-GFCCVEGCSA-N 290.388 2.183 0 3 CEAF CN(Cc1ccccc1)c1c2c(nc3nncn13)CCC2 6742992 SOZARLMJQPCGCT-UHFFFAOYSA-N 279.347 2.249 0 1 CEAF O=c1nc2c(-c3ccccc3F)n[nH]n2c2ccccc12 104199503 QUEMYIDAYZMJLA-UHFFFAOYSA-N 280.262 2.377 0 3 CEAF CC[C@]1(C)C(=O)NN=C1c1ccc(-n2ccnc2)cc1 29407784 YJFMNQSLQFRSJR-HNNXBMFYSA-N 268.320 2.123 0 1 CEAF Cn1cnc2c(=O)n(-c3ccccc3)c3ncccc3c21 27526382 RRAFWFMBJNRCKC-UHFFFAOYSA-N 276.299 2.272 0 1 CEAF CN1[C@H](CCCCC(=O)O)C[C@@H](O)[C@H]1Cc1ccccc1 2356788276 BZVWIWXADKMNCO-BZUAXINKSA-N 291.391 2.308 0 1 CEAF NC(=O)c1ccsc1NC(=O)Cc1ccc(F)cc1F 71329891 ZUOWCJWZQXQLAE-UHFFFAOYSA-N 296.298 2.306 0 1 CEAF OCCc1c(O)cc(/C=C/c2cc(O)cc(O)c2)cc1O 96929676 PMQGXJLQNYLKRO-OWOJBTEDSA-N 288.299 2.214 0 1 CEAF Cc1ccc([C@@H](C)[C@@H](O)[C@@H](C)[C@H](C)O)c(/C=C\CO)c1 238786335 XUDPSDWBKFBGHF-DVCIZKCMSA-N 278.392 2.482 0 1 CEAF N=c1[nH]ccc2nc(-c3csc([C@H]4CCCO4)n3)[nH]c12 587015862 CVUKZVPHDGHNMV-SECBINFHSA-N 287.348 2.345 0 1 CEAF N[C@@H](Cc1c[nH]c2ccc(F)cc12)c1nc2ncc[nH]c-2n1 587174563 KTXYFCNAPLVHBC-NSHDSACASA-N 296.309 2.167 0 1 CEAF CCNC(=O)CCc1nc2cc(C(F)(F)F)cnc2[nH]1 587230505 LELJQVOSBPZEGC-UHFFFAOYSA-N 286.257 2.045 0 1 CEAF COC(=O)c1cc(Cl)c2[nH]c(CC3CC(N)C3)nc2c1 587255651 UXBVHIBOFVYGQV-UHFFFAOYSA-N 293.754 2.283 0 1 CEAF O=C1C[C@]2(CCc3nc4cccc5c4c(c3C2)CC5)CN1 587213263 YYIUSCJMCBCCQW-GOSISDBHSA-N 278.355 2.328 0 1 CEAF C[C@@H]1CCc2nn(CC(=O)NC3CCCC3)cc2C1 5148248 YIUFWSZLFHMSSH-LLVKDONJSA-N 261.369 2.067 0 3 CEAF CCCCc1cc(NC[C@H](O)CO)c2ccccc2n1 13818373 AGPAETJPPMBYGW-ZDUSSCGKSA-N 274.364 2.343 0 1 CEAF CC1(C)Cc2n[nH]c(=O)c3cc(F)cc4[nH]c(c2c43)[C@H]1O 150193816 TVEKOZNCZJHWEH-CYBMUJFWSA-N 287.294 2.159 0 1 CEAF Cc1cc(NCc2ccc(F)cc2Cl)n2nnnc2n1 4078187 WEJUXUFYLJZGLE-UHFFFAOYSA-N 292.705 2.232 0 3 CEAF O=C1CCC(=O)N1[C@@H](Nc1ccccn1)c1ccccc1 103216646 RKFGNRKIXUCTJT-MRXNPFEDSA-N 281.315 2.341 0 1 CEAF O=C1N[C@@H]2CCCC[C@@H]2N1c1nc2ncccc2o1 26655688 TVQBBUXMWAXFBW-BDAKNGLRSA-N 258.281 2.064 0 1 CEAF COc1ccc(-c2noc([C@@H](C)O)c2C(=O)N(C)C)cc1 2356314168 PGVUGFSIKBOMHL-SECBINFHSA-N 290.319 2.105 0 1 CEAF Nc1nc(-c2ccccn2)cc2nc(-c3ccco3)nn12 28108254 IHAVHXAMNYGZEV-UHFFFAOYSA-N 278.275 2.029 0 1 CEAF CC(C)CC(NC(=O)[C@@H](N)Cc1ccccc1)=C(O)O 69487680 IHSFWNOHDSCTHJ-LBPRGKRZSA-N 278.352 2.004 0 1 CEAF endogenous,in-vitro CCN(CC)C(=O)[C@]1(c2ccccc2Cl)C[C@H]1CN 26962191 VNHCUAGMTUIOAB-XHDPSFHLSA-N 280.799 2.425 0 1 CEAF C[C@@H]1CC(=O)O[C@@H]1[C@@]1(C)CC(=O)c2c(O)cccc2O1 2356713785 RXPYFUUEUAJUOB-UKXDHYTESA-N 276.288 2.068 0 1 CEAF CC[C@H](C)[C@H]1NC(=O)C2=Cc3ccc(O)cc3N(C)[C@@H]21 2356859734 TYBVEXXVDILWCB-AMFBXLIHSA-N 272.348 2.139 0 1 CEAF COc1ncnc2c1ncn2CCCNCc1ccccc1 61922673 NVADXMHJYDARHP-UHFFFAOYSA-N 297.362 2.015 0 3 CEAF COC(=O)[C@@H]1[C@@H](c2ccc(N)cc2)C[C@H]2CC[C@@H]1N2C 36177148 NFYQZRCMOMKICY-APIJFGDWSA-N 274.364 2.008 0 1 CEAF Oc1ccc(C(c2ccc(O)cc2)n2cncn2)cc1 40935416 AGSUQRPIHMSTHE-UHFFFAOYSA-N 267.288 2.327 0 1 CEAF COC(=O)/C(C)=C/[C@H](C)C[C@H](C)C[C@@](C)(O)[C@H](C)O 238753449 CKWFXHNQQBEUKJ-ABEYIXKXSA-N 272.385 2.290 0 1 CEAF C/C(=C\COc1cc(O)c(C(=O)C(C)C)c(O)c1)CO 238736468 IHKXYZOAQLKZJG-ONNFQVAWSA-N 280.320 2.254 0 1 CEAF Oc1ncnc2[nH]c(CNc3ccccc3Cl)nc12 587062549 VBHVUTCARXKQDQ-UHFFFAOYSA-N 275.699 2.324 0 1 CEAF COc1cc2c3c(c1)O[C@H](c1nnc(C)s1)[C@@H](C2)C3=O 587451145 IMAQUULGPKKTRY-ZANVPECISA-N 288.328 2.344 0 1 CEAF COc1cc2c3c(c1)O[C@@]1(CCO[C@@H](F)C1)[C@@H](C2)C3=O 587427072 GSYIBMIVJQOPHG-JVLSTEMRSA-N 278.279 2.287 0 1 CEAF COC(=O)c1ccc2nc([C@H]3CCCC(=O)CC3)[nH]c2n1 586886782 QJMLAIHTCHNZDO-VIFPVBQESA-N 287.319 2.361 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1nonc1C)O2 587393953 CBZKFVMUCBTKRJ-AWEZNQCLSA-N 273.292 2.149 0 1 CEAF O=c1ccc2cc(-c3nc4c(O)nccc4[nH]3)ccc2o1 586918274 NETISIAJBYJIJO-UHFFFAOYSA-N 279.255 2.437 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)C[C@@H]3c1ccccc1F 587367979 DXRMBKBXGJRDNI-MRVPVSSYSA-N 283.262 2.263 0 1 CEAF Nc1ccnc2[nH]c(/C=C/c3ccccc3C(=O)O)nc12 586878472 FDVJJHPTUGKXBI-AATRIKPKSA-N 280.287 2.409 0 1 CEAF Cc1nccnc1-n1ncc2ccc(Cl)cc2c1=O 587652738 HFNLBBURJSDXLZ-UHFFFAOYSA-N 272.695 2.138 0 1 CEAF CCOC(=O)[C@@H]1C[C@@]2(C=C1C)NCCc1ccc(O)cc12 963353377 RJZDSCKWBIRLSB-RHSMWYFYSA-N 287.359 2.263 0 1 CEAF C[C@H]1CCC/C=C/[C@@H]2CC(=O)C[C@H]2[C@H](O)/C=C/C(=O)O1 6037447 IKUWMGOXYQGWPC-TWAINWRDSA-N 278.348 2.171 0 1 CEAF CN(C)CCNC(=O)c1cccc2c1Oc1cccnc1O2 13650215 KCTNSPXJOWYMPK-UHFFFAOYSA-N 299.330 2.271 0 1 CEAF CC1(C)C=Cc2c(cc3oc(CO)cc(=O)c3c2O)O1 15263867 MJSXHUBIQAPDNC-UHFFFAOYSA-N 274.272 2.175 0 1 CEAF O=C(O)Cc1cc(O)c2c(c1)CCc1ccccc1C2=O 26397644 JVEFSZWISSUUPY-UHFFFAOYSA-N 282.295 2.349 0 1 CEAF O=C(O)[C@@H]1[C@@H](CO)[C@@H](O)c2ccccc2[C@H]1c1ccccc1 1669555 RAESRZQFJCRAIX-VQHPVUNQSA-N 298.338 2.175 0 1 CEAF CC(C=C[C@H]1[C@@]2(C)CO[C@@]1(C)CC(=O)C2)=CC(=O)O 2356393944 YNCRBFODOPHHAO-CFVMTHIKSA-N 264.321 2.348 0 1 CEAF N=C(N)SCCOc1oc(=O)c2ccccc2c1Cl 3799128 WQKJKNGCJYGRIB-UHFFFAOYSA-N 298.751 2.452 0 1 CEAF CC(=O)NCCNc1ccnc(-c2ccccc2C)n1 4239258 SAMQANATXFAQFE-UHFFFAOYSA-N 270.336 2.000 0 1 CEAF COc1ccc2oc(NCCN3CCCC3)cc(=O)c2c1 103067127 NPKJGJHPEUMLGE-UHFFFAOYSA-N 288.347 2.309 0 1 CEAF CC(C)(O)[C@]12CC[C@@](C)(O1)[C@@H]1CC[C@](C)(O)[C@H]1C2 2356641185 HLMKZPFNWBGPSS-ZVJHWVFESA-N 254.370 2.246 0 1 CEAF CC(C)(O)[C@H]1CC[C@](C)(c2ccc(C(=O)O)cc2O)O1 2356717395 QIBHUHQNTPBVNF-IUODEOHRSA-N 280.320 2.256 0 1 CEAF Cc1ccc2c(c1)nnn2C(=O)c1ccccc1O 38418800 ZPGKGVJDISECNN-UHFFFAOYSA-N 253.261 2.134 0 1 CEAF CCCCCC[C@@H]1O[C@]23O[C@H]1CC[C@H]2[C@@H](O)CC[C@H]3O 34573291 GBDGOAVPCDIMFE-SBOZNWLOSA-N 284.396 2.363 0 1 CEAF C[C@@H]1CC[C@@H]2[C@@H](C)[C@@H](O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]32O4 195292927 JQGOBHOUYKYFPD-BSSKUATOSA-N 268.353 2.255 0 1 CEAF Clc1cnc2oc(N3CCN4CCC3CC4)nc2c1 45358233 KZCFXYPUJPOLMF-UHFFFAOYSA-N 278.743 2.161 0 1 CEAF CCCCNc1nc(N2CCN(CC)CC2)ncc1C 82201781 GVLVSPYWSXJCJO-UHFFFAOYSA-N 277.416 2.139 0 1 CEAF COc1ccc(-c2cc3n(n2)CCN(C(C)C)C3=O)cc1 40393414 UBJOGRLNDXCSAF-UHFFFAOYSA-N 285.347 2.423 0 1 CEAF C[C@@H]1CN(C(=O)C(C)(C)C)CCN1c1ccccn1 96272429 BWOXDQJBQFTVDH-GFCCVEGCSA-N 261.369 2.165 0 1 CEAF C[C@@H](c1ccc(N(C)C)cc1)c1nc2c(O)ncnc2[nH]1 587196111 QUAZOPHMWBXQLZ-VIFPVBQESA-N 283.335 2.276 0 1 CEAF COc1c(C)cccc1-c1ccc2c(O)nc(O)nc2n1 587559730 MLBHDSNFXVZVNR-UHFFFAOYSA-N 283.287 2.420 0 1 CEAF OCc1ccc(F)c(-c2nc3nc(Cl)c[nH]c-3n2)c1 587140538 MSOMICQNVVIIOO-UHFFFAOYSA-N 278.674 2.256 0 1 CEAF C[C@H](CCc1nc2cc3c(cc2[nH]1)OCO3)CC(=O)O 587963177 PLTILWBIYQGBDS-MRVPVSSYSA-N 276.292 2.335 0 1 CEAF COc1cc2c3c(c1)O[C@](C)(c1cn[nH]c1)[C@@H](C2)C3=O 587442946 ZZYLESLCQDGPHK-XHDPSFHLSA-N 270.288 2.081 0 1 CEAF NC(=O)c1ccc2nc(C3(c4ccc(O)cc4)CC3)[nH]c2c1 586898319 GIKJVWIMHWNBCB-UHFFFAOYSA-N 293.326 2.447 0 1 CEAF O=C1CSC[C@H](c2nc3ccc4ncccc4c3[nH]2)N1 587042548 LSZLPYKXZWUIMQ-LLVKDONJSA-N 284.344 2.015 0 1 CEAF COC(=O)[C@@H]1CSC[C@]12NCCc1cccc(Cl)c12 963381250 SLWYLZMWIWEJLO-HZMBPMFUSA-N 297.807 2.217 0 1 CEAF CCOC1CC2(C1)NC[C@@H]1CC(=O)N(C)c3cccc2c31 963014865 ASBVFHYXCRBLJX-DLGFLZQMSA-N 286.375 2.134 0 1 CEAF Cc1cnc(NC(=O)Nc2ccnc(Cl)c2)[nH]1 1857771964 VIEFLXIPUDTMST-UHFFFAOYSA-N 251.677 2.411 0 1 CEAF CCOC(=O)c1cnn2c1ncc1ccc(OC)cc12 1772611988 HBQMZYDAGJCUQU-UHFFFAOYSA-N 271.276 2.068 0 1 CEAF O=C(/C=C/c1ccco1)N1CCC=C(Cl)C1=O 1772570301 AWBAGEJBYQNAOS-AATRIKPKSA-N 251.669 2.174 0 1 CEAF O=C1C(=O)N(Cc2ccc(F)cc2)C(=O)c2ccccc21 13683140 XFTAXSAPJPVWNZ-UHFFFAOYSA-N 283.258 2.191 0 1 CEAF in-vivo NC1=N[C@@H](COc2ccc(Cl)c(Cl)c2)CO1 169698871 JQGLHKVPAXYAGG-LURJTMIESA-N 261.108 2.086 0 1 CEAF Cc1cc(Cc2sc(=O)[nH]c2O)cc(C)c1O 169725010 PFAVTOHWHIEEMA-UHFFFAOYSA-N 251.307 2.055 0 1 CEAF O=C(Nc1ccccc1)c1cc(OC[C@@H]2CCCN2)no1 1857563022 IINJXXVYPGJXMJ-LBPRGKRZSA-N 287.319 2.058 0 1 CEAF O=C1N[C@H](c2c[nH]nc2-c2ccccc2)Nc2ncccc21 1857631316 TUZMCLIJFDEKAH-OAHLLOKOSA-N 291.314 2.326 0 1 CEAF Cc1cc(NC(=O)Cc2c(C(=O)O)[nH]c3ccccc23)no1 201500 ABVRDEXCMAUEKP-UHFFFAOYSA-N 299.286 2.344 0 1 CEAF COc1ccccc1NC(=O)CCc1[nH]cnc1C 595893 VQJQZVMTGJEEIL-UHFFFAOYSA-N 259.309 2.298 0 1 CEAF O=S1(=O)c2ccccc2-c2nccc3ccnc1c23 1651642 UJCKXVXWGBPLNL-UHFFFAOYSA-N 268.297 2.443 0 1 CEAF COC(=O)[C@@H]1[C@@H](c2ccc(F)c(F)c2)C[C@H]2CC[C@H]1N2 101041080 KULAZXNGMPXIEL-DMTCVQMQSA-N 281.302 2.362 0 1 CEAF Cn1[nH]cc2nc(-c3cc4c(cc3Cl)OCO4)nc1-2 103594711 KUGGWZGCELNDMH-UHFFFAOYSA-N 276.683 2.297 0 1 CEAF COc1ccc2[nH]c3c(c2c1)[C@H]1CCCN(C1)[C@H]3C(=O)O 28948226 BDRAYCVSLZSFNY-BJOHPYRUSA-N 286.331 2.495 0 1 CEAF CC(=O)c1ccccc1NC(=O)[C@](C)(O)C(F)(F)F 26378336 SMXNIGNRSAIKMW-NSHDSACASA-N 275.226 2.141 0 1 CEAF CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@@H](O)C(C)(C)C 28468638 AIVVYIVBPHTYMW-BPLDGKMQSA-N 261.365 2.408 0 1 CEAF CC(=O)Nc1c(C(=O)c2ccccc2F)c(C)nn1C 29393473 COYBIIDCVMWCAN-UHFFFAOYSA-N 275.283 2.057 0 1 CEAF CCCCCC=CC[C@H](C(=O)O)[C@@H](O)CC(=O)O 2356489430 XULHQOQSIFECQQ-QWRGUYRKSA-N 258.314 2.049 0 1 CEAF CO[C@@H]1CC[C@@]23CCN(Cc4cc5c(cc42)OCO5)[C@H]3C1 2356716394 LKAUCYJQKPWYRZ-OAUYIBNBSA-N 287.359 2.440 0 1 CEAF CC[C@@H](C)[C@H](N)C(=O)N1CCCN1Cc1ccccc1 28135212 PVPIIYPEQPDBQG-HIFRSBDPSA-N 275.396 2.009 0 1 CEAF COC(=O)[C@H](c1cccc(OC)c1)[C@@]1(C)CCCCN1 64491815 WAQPAKBHMIGANH-GOEBONIOSA-N 277.364 2.484 0 1 CEAF CC(=O)Nc1ccc([C@@H]2N[C@H](C(=O)O)CC[C@H]2C)cc1 34148514 ROKAEAVGHPIHCA-BIGNPOOSSA-N 276.336 2.159 0 1 CEAF CN(C)CCN(C)Cc1coc(-c2ccc(O)cc2)n1 72186150 MJNPFJPISCTVEX-UHFFFAOYSA-N 275.352 2.041 0 1 CEAF CN1CCc2cc(COc3ccccc3)cnc2C1=O 142336544 AXALOLRZNQLMLP-UHFFFAOYSA-N 268.316 2.289 0 1 CEAF O=C1CCC2(CC1)C[C@@H]1NCCc3cc4c(c2c31)OCO4 238754927 FUDYTAXUXYMXPF-LBPRGKRZSA-N 285.343 2.387 0 1 CEAF Nc1nc2ccc(Cl)cc2cc1C(=O)NC1CC1 95567694 KEOZRHNOXZXOCL-UHFFFAOYSA-N 261.712 2.363 0 3 CEAF CNC(=O)c1cccc2nc(-c3ccccc3O)[nH]c12 653782510 QSURZOXPWXYUCR-UHFFFAOYSA-N 267.288 2.295 0 1 CEAF O=C(CCc1ccccc1)c1nc2ncc[nH]c-2n1 587954274 MIKSRRZGHRPXKS-UHFFFAOYSA-N 252.277 2.120 0 1 CEAF Oc1cccc([C@@H](O)c2nc3ccc(F)cc3[nH]2)c1 586890643 LNBARXOPYHXEKO-CYBMUJFWSA-N 258.252 2.489 0 1 CEAF CCOCCOCc1nc2cc(F)c(F)cc2[nH]1 587778502 LKIKTCDRRIUXRR-UHFFFAOYSA-N 256.252 2.394 0 1 CEAF Oc1nc(O)c2cc(C[C@H]3C[C@H]4CC[C@H]3C4)cnc2n1 587562266 UMDUSBWISUHUJH-INTQDDNPSA-N 271.320 2.415 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@@H](C(=O)O)C1)O2 587405365 WJJRRJYECJPBTM-RFAUZJTJSA-N 275.304 2.166 0 1 CEAF CCCc1c(O)ccc2c1O[C@](C)([C@@H](C)O)CC2=O 587490276 RCVVYELSVOMEKE-PSLIRLAXSA-N 264.321 2.449 0 1 CEAF Clc1cccc(OCc2cc(N3CCNCC3)no2)c1 1857573771 SWDTVAKSJLWOGZ-UHFFFAOYSA-N 293.754 2.317 0 1 CEAF C[C@@H]1CC(=O)C[C@H]2c3cc4c(cc3CCN21)OCO4 1857612681 UXEAMXWQATUOID-RNCFNFMXSA-N 259.305 2.066 0 1 CEAF COC(=O)/C=C/c1ccc2occ(C(=O)OC)c2c1 1857616726 WWJWPOMHRHNFAA-GQCTYLIASA-N 260.245 2.406 0 1 CEAF N=c1cc2nc(-c3ccc(C(F)(F)F)nc3)[nH]c2c[nH]1 1857640923 RZIAIUPLRPSQLJ-UHFFFAOYSA-N 279.225 2.451 0 1 CEAF Cc1cccc(C(=O)Nc2ccc(C(=N)N)cc2)c1O 13444417 LCZHEVMEFIWLIR-UHFFFAOYSA-N 269.304 2.237 0 1 CEAF O=C(Nc1ccncn1)c1cc(Oc2cccnc2)ccn1 167524615 AODJWRXPLVIUQR-UHFFFAOYSA-N 293.286 2.311 0 1 CEAF CC1=C(C(=O)O)[C@]2(C)CCC[C@](C)(C(=O)O)[C@H]2C[C@@H]1O 2356452747 CEIDCYCXCMFPMO-MISXLKTNSA-N 282.336 2.049 0 1 CEAF Cc1nn(CC(=O)NC2CCCC2)c2ccccc12 6767932 SPYFUDPZVRVKRO-UHFFFAOYSA-N 257.337 2.404 0 1 CEAF C[C@@H]1CC[C@@H]2[C@@H](C)C(=O)N[C@H]3O[C@]4(C)CC[C@@H]1[C@]32O4 101270025 ADGGQIXWQTUBHU-BDUPTMPASA-N 265.353 2.036 0 1 CEAF O=CN1C[C@@H](c2ccc(O)cc2)Cc2ccc(O)cc21 28865958 CVWXEDCVWQGZOS-ZDUSSCGKSA-N 269.300 2.401 0 1 CEAF CN(C)c1cnc(NC(=O)Cc2ccccc2)s1 28456284 CLQAXCBNAYXADJ-UHFFFAOYSA-N 261.350 2.390 0 1 CEAF CC(=CNNc1nc(C)cc(C)n1)c1ccncc1 2356322042 PNEGYJOLMIROJG-UHFFFAOYSA-N 255.325 2.466 0 1 CEAF COC(=O)[C@@H]1[C@@H](c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2 26476978 YUMUSCBAOZYAIX-GBJTYRQASA-N 259.349 2.392 0 1 CEAF in-vivo CCOC(=O)c1n[nH]n2c1nc(=S)c1ccccc12 103698535 TZLAXSAGIUGXBT-UHFFFAOYSA-N 274.305 2.117 0 3 CEAF CCCNC(=O)[C@@]1(C)CCN(C(=O)c2ccccc2F)C1 61905183 RKLXZQWATOBZGD-INIZCTEOSA-N 292.354 2.204 0 3 CEAF NC[C@@H](c1ccc(Cl)cc1)C(F)(F)P(=O)(O)O 27553922 SEHZPYKFVFEWLC-QMMMGPOBSA-N 285.614 2.153 0 1 CEAF COC(=O)[C@H]1C2=C(OC(C)(C)C2)c2ccccc2[C@@H]1O 2356713217 BTMRZHVRSNFNGQ-STQMWFEESA-N 274.316 2.433 0 1 CEAF Cc1cccc([C@@H]2C[C@H](O)[C@H](O)[C@H]2NCC2CCCC2)c1 2356731106 ZTFVVFFRWKVQLI-XSLAGTTESA-N 289.419 2.353 0 1 CEAF CCOC(=O)c1cc(C2=CCC[C@@H]3CC[C@H]2N3)on1 72179453 VGOGILKUALKOOP-MWLCHTKSSA-N 262.309 2.149 0 1 CEAF Cn1nc(-c2cccs2)c2c3c(c(=O)[nH]c21)CCC3 40979880 BJADFRXBGZEYMI-UHFFFAOYSA-N 271.345 2.479 0 1 CEAF COc1cc([C@H]2COc3cc(O)ccc3C2=O)ccc1O 85529968 ZAWZOPMSXKSAOQ-GFCCVEGCSA-N 286.283 2.465 0 1 CEAF biogenic,in-vitro C(=C\c1cncc(O[C@@H]2CCNC2)c1)\c1ccncc1 84581604 BEJGILHFZNTYCX-DJYNDVHFSA-N 267.332 2.388 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c[nH]nc1C)O2 587396370 JWDKULOIFJOGJO-ZDUSSCGKSA-N 257.293 2.315 0 1 CEAF CC[C@@H](C)[C@@H]1CC(=O)Cc2nc3nc(O)nc(O)c3cc21 587561768 KSOQLYSSEIVMHX-APPZFPTMSA-N 287.319 2.081 0 1 CEAF COc1cc2c3c(c1)O[C@@H](CCC[C@H](C)O)[C@@H](C2)C3=O 587449907 KCBAMMMXNQQLBG-BIMULSAOSA-N 276.332 2.362 0 1 CEAF O=S(=O)(Cc1nc2ccccc2[nH]1)C1CCCC1 586924015 DZSVEBIDZVTNKK-UHFFFAOYSA-N 264.350 2.420 0 1 CEAF CN[C@H](c1cccnc1)c1nc2c(F)cnc(Cl)c2[nH]1 587225848 YORRJAJUDPDNFE-SECBINFHSA-N 291.717 2.454 0 1 CEAF CCOC(=O)[C@H]1CCC(=O)N1C(=O)c1ccccc1Cl 5539350 NVYKEWPDWHYNTF-LLVKDONJSA-N 295.722 2.034 0 1 CEAF CC(C)C[C@@H](N)[PH](O)(O)C(=O)CCc1ccccc1 169719853 AUSXOGKUPFVZPP-ZDUSSCGKSA-N 285.324 2.041 0 1 CEAF O=C1NC(=O)/C(=C\c2ccc(C(=O)O)cc2)C2=C1CCCC2 103298173 GTGUHOWBIFIQJV-ZROIWOOFSA-N 297.310 2.295 0 1 CEAF CS(=O)(=O)Nc1ccncc1Nc1ccc(F)cc1 103267305 HJYGGOKJDNHJDO-UHFFFAOYSA-N 281.312 2.336 0 1 CEAF COC(=O)[C@@H]1[C@@H](c2ccc(O)cc2)C[C@H]2CC[C@H]1N2C 100739504 DBKSJEOGUWQRMX-NMFUWQPSSA-N 275.348 2.132 0 1 CEAF COC1=C2C[C@H](C(C)(C)O)O[C]2N(C)c2c(O)cccc21 2356316621 CAFPUTMDISTFMS-GFCCVEGCSA-N 290.339 2.249 0 1 CEAF COc1cc2c(cc1OC)C(=O)N1C=CC[C@H]1C=N2 28375112 PFVWEOGMKMCTPI-VIFPVBQESA-N 258.277 2.148 0 1 CEAF CC(=O)NC[C@H]1CN(c2ccc(/C=C\F)c(F)c2)C(=O)O1 26257390 MJZIYJKHESKTTD-RXNFCKPNSA-N 296.273 2.227 0 1 CEAF CNCC[C@H](c1ccc2ccccc2c1)n1ncnn1 62225509 DKLPATDCBOSBMT-OAHLLOKOSA-N 267.336 2.025 0 1 CEAF O=C1C(=O)N(Cc2ccccc2)C[C@@H]1c1ccccc1 25972374 HLHPMKPRRYYFHX-OAHLLOKOSA-N 265.312 2.382 0 1 CEAF O=C1N(C2CCCCC2)C[C@@H]2CN(C3CCC3)CCN12 2356654218 XMZAXWSEPOPAMD-HNNXBMFYSA-N 277.412 2.293 0 1 CEAF CC(C)[C@@H]1C[C@]2(C)[C@H](C)CCC(=O)[C@H]2[C@H](O)C1=O 2356787025 BEJOJZGENLFLEF-XBMQVOARSA-N 252.354 2.214 0 1 CEAF OC1(c2ccc(-c3cccnc3)cc2)CCNCC1 32516054 WHSMLCIRFNMBRG-UHFFFAOYSA-N 254.333 2.320 0 1 CEAF O=C(O)c1cc([C@H](O)c2ccccc2)c2ccccn2c1=O 84706108 RVYCBPVFMSQCCA-OAHLLOKOSA-N 295.294 2.079 0 1 CEAF O=S1(=O)C[C@@H]2c3ccccc3CN2CN1C1CCCC1 96020170 MKPYULCGMRKFAQ-OAHLLOKOSA-N 292.404 2.089 0 3 CEAF COc1ccccc1[C@@]1(C)C[C@H]1c1nc2c(N)ncnc2[nH]1 587933130 UFSHNJCQQNZHKN-MGPLVRAMSA-N 295.346 2.389 0 1 CEAF Nc1cc(C(=O)O)cc(-c2nc3cc4c(cc3[nH]2)OCO4)c1 587249954 UKRIOJHQGYKAJO-UHFFFAOYSA-N 297.270 2.239 0 1 CEAF COc1ccc2c(c1)C[C@@H](c1nc3c(N)ncnc3[nH]1)CC2 587945443 FCMBYZDZVBAVPS-JTQLQIEISA-N 295.346 2.216 0 1 CEAF N=c1[nH]cc2nc(-c3cc(N)cc4ccccc34)nc-2[nH]1 587252514 YHLDKDDLOHPPMY-UHFFFAOYSA-N 276.303 2.119 0 1 CEAF CCc1nc(N)nc(N)c1-c1cccc2cc[nH]c12 1772606600 SHBFCNHFYBJZOX-UHFFFAOYSA-N 253.309 2.352 0 1 CEAF C[C@@H]1C[C@@H](OC(=O)[C@@H]2CCC(=O)N2)CC(C)(C)C1 5735917 FXAAOALUHHXBSO-MXWKQRLJSA-N 253.342 2.023 0 1 CEAF investigational COc1ccccc1CNc1ncnc2cc(N)ncc12 13743460 UIKUPKYKBYMHFU-UHFFFAOYSA-N 281.319 2.228 0 1 CEAF O[C@@]1(c2ccccc2)c2ccccc2C2=NCCCN21 13760564 FVBMWSGTTOIYFQ-KRWDZBQOSA-N 264.328 2.346 0 1 CEAF CC(C)Oc1ccnc2[nH]cc(-c3ccnc(N)n3)c12 29135117 YRURITXEWXPMAI-UHFFFAOYSA-N 269.308 2.389 0 1 CEAF in-vivo COc1ccc(C2=[N+]([O-])C(C)(C)C(C)(C)N2[O])cc1 101110310 PXWZCDXZWZLUMO-UHFFFAOYSA-N 263.317 2.170 0 1 CEAF CNCC(=O)N1Cc2cccc3c2N(CC3)c2ccccc21 28769655 WZNDOLRJAYYQTB-UHFFFAOYSA-N 293.370 2.447 0 1 CEAF O=c1c(-c2ccccc2)nnc2[nH]c3ccccc3n12 101506892 FGCPYWNQYLRWCH-UHFFFAOYSA-N 262.272 2.238 0 1 CEAF Clc1ccc2c(c1Cl)O[C@@H](C1=NCCN1)C2 27647381 NKBMNIKXSHVKLV-MRVPVSSYSA-N 257.120 2.299 0 1 CEAF CCOc1ccc(Cl)cc1[C@@H]1OC(=O)NC1=O 27880094 YORLWDGQTRSTLN-VIFPVBQESA-N 255.657 2.046 0 1 CEAF COc1cccc(OC)c1-c1cc(Cl)nc(N)n1 64746330 MRXOYBJVLMUPHF-UHFFFAOYSA-N 265.700 2.396 0 1 CEAF CN(c1ccc(C2=NNC(=O)CC2)cc1)c1ccccn1 40504446 ZSPGECPHHRGNIK-UHFFFAOYSA-N 280.331 2.464 0 1 CEAF Cc1cnc(N2C[C@@H](C)O[C@H](C)C2)nc1NCC(C)C 82202910 HFXHSNKABFZGIQ-CHWSQXEVSA-N 278.400 2.467 0 1 CEAF C/C=C/CCCCC(=O)[C@@H](C)C(=O)N1CCC[C@H]1O 238757270 BSMAUSMODCGUTB-YTRGCGJWSA-N 267.369 2.269 0 1 CEAF NC1CCC(c2nc3c(C(=O)O)cccc3[nH]2)CC1 147216381 KLUYTMNQVRDJRN-UHFFFAOYSA-N 259.309 2.246 0 1 CEAF O=C(O)C1=C[C@@H](C2CCCC2)C[C@@H](OCCCCO)O1 95783779 JPRJQRJOKXOGAL-OCCSQVGLSA-N 284.352 2.297 0 1 CEAF COC/C=C/c1cc2c(c(OC)c1)O[C@H](C(C)(C)O)C2 238753864 RDQDDJJMYGWMFO-GJBLVYBDSA-N 278.348 2.429 0 1 CEAF CC(C)(O)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2[C@H]1O 238732444 DMJVEWLHVIFEJI-BUONHZGMSA-N 256.386 2.086 0 1 CEAF Oc1ncnc2[nH]c(-c3ncccc3C(F)(F)F)nc12 587109570 YXNYTMNPVUZICA-UHFFFAOYSA-N 281.197 2.139 0 1 CEAF CCOCCOCc1nc2cc(Cl)ncc2[nH]1 587779253 WYAPTUDLELAHET-UHFFFAOYSA-N 255.705 2.164 0 1 CEAF CNC(=O)[C@H]1C[C@@H]1c1nc2cc(Cl)c(F)c(F)c2[nH]1 587234539 GPXPDUBDGKMPPE-WHFBIAKZSA-N 285.681 2.344 0 1 CEAF CC1(C)OC(=O)C[C@@H]1c1nc2cc3c(cc2[nH]1)OCCO3 586912597 VVLGXOPMSMNHMR-MRVPVSSYSA-N 288.303 2.143 0 1 CEAF Cc1cnc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)nc1 587394507 WRUIRFJHKSSVBM-ZDUSSCGKSA-N 269.304 2.382 0 1 CEAF C[C@H](Cc1nc2cc(Br)cnc2[nH]1)N(C)C 587192480 UNTIZDZMWOHEEJ-SSDOTTSWSA-N 283.173 2.213 0 1 CEAF NC(=O)c1cccc2nc([C@H]3CCCC(=O)CC3)[nH]c12 586888953 ZENGVAOLPMXUBR-VIFPVBQESA-N 271.320 2.279 0 1 CEAF CS/C=C1\NC(=O)c2c(sc(C(=O)O)c2C)N1 958054836 JLPOLWFPYRKXPA-HWKANZROSA-N 270.335 2.072 0 1 CEAF Cc1ccc(Cc2n[nH]c(=O)c3c2CCCC3)cc1N 167687791 SZHGLZXFTTWXLL-UHFFFAOYSA-N 269.348 2.130 0 1 CEAF CSc1sc(C(N)=O)c2c1-c1nn(C)cc1CC2 167906749 UKEVEUBBJJQOLR-UHFFFAOYSA-N 279.390 2.068 0 1 CEAF C[C@]12C(=O)N(c3cccc(C(=O)O)c3)C(=O)[C@H]1[C@H]1C=C[C@@H]2C1 4164783 LNCSDWDMZZWUBD-UNCUULHNSA-N 297.310 2.086 0 1 CEAF O=C(COC(=O)[C@H]1C[C@H]2C=C[C@@H]1C2)Nc1ccccc1 104184998 ZDWSJSVIFIVXPS-SCRDCRAPSA-N 271.316 2.381 0 1 CEAF C[C@@H]1Cc2ccccc2[C@@H]2C[C@@]3(CCN21)CNC(=O)O3 29223496 CNXLIQPDQSFUGG-WPGHFRTFSA-N 272.348 2.247 0 1 CEAF CO[C@@H]1CC=C2NN(c3ccc(C)cc3)C(=O)C[C@]2(C)O1 66252287 IGQPOTAQPKRJGA-HOTGVXAUSA-N 288.347 2.272 0 1 CEAF CC(C)(C)c1ccc2c(c1)OC[C@H](C1=NCCN1)O2 27986322 DYTDNOSKGHPBFZ-CYBMUJFWSA-N 260.337 2.126 0 1 CEAF C[C@H](O)[C@@H]1C=Cc2cccc3c2[C@H](C[C@](C)(O)O3)O1 2356811958 BRLOTCHTPWDGFW-YARBFKLUSA-N 262.305 2.012 0 1 CEAF CC(C)c1n[nH]c2c(N[C@@H]3CCCC[C@H]3N)ncnc12 72108877 BWBUYVQHCZMJLO-NXEZZACHSA-N 274.372 2.158 0 1 CEAF CC(C)CCN(C)Cc1cn([C@@H]2CCCC[C@H]2O)nn1 142074159 SVONAERXQRCYEH-HUUCEWRRSA-N 280.416 2.232 0 1 CEAF CN1[C@H]2CC[C@@H]1C[C@@H](O[P@](=O)(O)c1ccccc1)C2 263620377 DUXLOXDDMDLSLH-CLLJXQQHSA-N 281.292 2.139 0 1 CEAF in-vitro NC(=O)[C@H]1CCCc2c(-c3cc4ccccc4[nH]3)n[nH]c21 299861737 IRRYJPRFZCBHSZ-NSHDSACASA-N 280.331 2.463 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@@H]1CCCNC1)O2 587401921 TVNFTYORMMKYPC-BDJLRTHQSA-N 274.364 2.301 0 1 CEAF COc1cc2c3c(c1)O[C@]1(CCCN(C)CC1)[C@@H](C2)C3=O 587445596 WLPFKYSFVGIWLD-GUYCJALGSA-N 287.359 2.297 0 1 CEAF C[C@@H](Sc1ncccn1)c1nc2ccc(C(=N)N)cc2[nH]1 586962576 SCLOTQWDVXUGEA-MRVPVSSYSA-N 298.375 2.490 0 1 CEAF Brc1nccc2nc([C@@H]3CCOC3)[nH]c12 586911659 KPZZVKJUAUGZRX-ZCFIWIBFSA-N 268.114 2.224 0 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2.427 0 1 CEAF Cc1cc(Nc2cccc(C(=O)O)c2)n2nc(C)nc2n1 6786410 SUSSFBRBUMPXQX-UHFFFAOYSA-N 283.291 2.183 0 1 CEAF CCn1c(Cn2c(=O)oc3ccc(C)cc32)n[nH]c1=S 28868873 XDNVXWIQXNRVLW-UHFFFAOYSA-N 290.348 2.225 0 1 CEAF O=C(O)[C@H]1CSC(c2c(O)ccc3ccccc23)=N1 29335360 ZUIGZNLUEBDKJZ-SNVBAGLBSA-N 273.313 2.492 0 1 CEAF CCNC(=O)[C@@H]1CCCN(C(=O)c2cc(C)oc2C)CC1 61905594 MERJBGIHLDUXQI-CYBMUJFWSA-N 292.379 2.275 0 3 CEAF CN1CC[C@@H](CC(=O)O)[C@H](Cc2nc3ccccc3[nH]2)C1 2356431916 JUYSCEJYSDIQAD-NWDGAFQWSA-N 287.363 2.148 0 1 CEAF CNc1nc(C2(c3ccccc3)CC2)nc2c1CCNCC2 116693947 HXPPBMFOQWCJKG-UHFFFAOYSA-N 294.402 2.286 0 1 CEAF CC(C=CC1CC1)=C[C@@H]1[C@H](O)[C@@](C)(O)[C@H]2C(O)=CC=CN12 2356856111 RXDFLXTXPIDPTH-SIXLDLHFSA-N 289.375 2.033 0 1 CEAF Nc1cccc(O)c1-c1nc2ccc([C@H](N)N=O)cc2[nH]1 587249760 IZTLHYXNTQGBIX-CYBMUJFWSA-N 283.291 2.241 0 1 CEAF COC(=O)c1ccc2nc(-c3cccc(CN)c3)[nH]c2c1 587246359 HANZCWSLQAXNNS-UHFFFAOYSA-N 281.315 2.475 0 1 CEAF OCCc1ccc2nc(Cc3csc4nccn34)[nH]c2c1 587040475 OHHMWVFWJSQDQN-UHFFFAOYSA-N 298.371 2.398 0 1 CEAF CS(=O)(=O)/C=C/c1nc2ccc3c(c2[nH]1)CCCC3 586926313 NEUXZEJXSGMXCD-CMDGGOBGSA-N 276.361 2.457 0 1 CEAF Oc1nc(O)c2ccc(-c3cc(F)c(O)c(F)c3)nc2n1 587368047 HFOBARSHRAEFFU-UHFFFAOYSA-N 291.213 2.087 0 1 CEAF COc1ccc(C2=NNC(=O)[C@@H]3CCCC[C@@H]23)cc1OC 13474128 QKTDYBBFKUXEOZ-VXGBXAGGSA-N 288.347 2.344 0 1 CEAF Cn1nccc1-c1nc(=NC2(C)CCC2)c2ccncc2[nH]1 1857587415 ZFZNIZVNKXAOHL-UHFFFAOYSA-N 294.362 2.202 0 1 CEAF CNc1ncnc2c1ncn2Cc1ccc(F)cc1F 25967485 AZSXWEMWCMBJQH-UHFFFAOYSA-N 275.262 2.195 0 1 CEAF CN1CC[C@]23CC[C@H](O)C[C@H]2Oc2cccc(c23)C1 2356760730 IYVSXSLYJLAZAT-JGGQBBKZSA-N 259.349 2.066 0 1 CEAF CO[C@H]1C=C[C@@H](N(O)c2ccc(Br)cn2)C1 73196243 OCJIAEPXQIGSHM-ZJUUUORDSA-N 285.141 2.383 0 1 CEAF CC[C@H](C)CNc1nc(N(C)CCN(C)C)ncc1C 82201921 WVLNGBVKIDYTHJ-LBPRGKRZSA-N 279.432 2.241 0 1 CEAF O=C1COC(c2ccccc2)=NN1Cc1ccccc1 95558952 ZCYHCWHQDURJHB-UHFFFAOYSA-N 266.300 2.407 0 1 CEAF Oc1nccc2nc(CCn3ccc(C(F)(F)F)n3)[nH]c12 587118070 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JIXXFNOCKFNFDO-LLVKDONJSA-N 271.316 2.157 0 1 CEAF c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)nc1 1857546662 QBZZFBFYUSNRDH-UHFFFAOYSA-N 289.302 2.325 0 1 CEAF Cc1nn(CC2CCC2)nc1-c1nc[nH]c2nccc1-2 1857560049 RGXVBQLCSJDAAC-UHFFFAOYSA-N 268.324 2.277 0 1 CEAF O=C(O)c1[nH]c2ccccc2c1CC(=O)N1CCCCC1 201569 IALBGSSMFGUMKM-UHFFFAOYSA-N 286.331 2.421 0 1 CEAF Cc1c(O)cc2c(C)c([C@@H](C)CCO)oc(=O)c2c1O 2356334590 JXPNDSGOPUNDGA-ZETCQYMHSA-N 278.304 2.307 0 1 CEAF CN1N=C(c2ccccc2)c2cc3c(cc2CC1=O)OCO3 29489449 LOVVEDJBUUIFOB-UHFFFAOYSA-N 294.310 2.182 0 1 CEAF CCC[C@@]1(c2ccccc2)CC(=O)N(CCN(C)C)C1=O 27562767 INSICSKZNBEBQF-KRWDZBQOSA-N 288.391 2.045 0 1 CEAF O=C1Cc2c([nH]c3ccc(C(=O)O)cc23)-c2ncccc2N1 29055430 GPMZPDSPXPFGTI-UHFFFAOYSA-N 293.282 2.423 0 1 CEAF O=C(O)c1cc(C(=O)O)c2c(Br)cccc2n1 26377628 VBFUERZTGAQXLR-UHFFFAOYSA-N 296.076 2.394 0 1 CEAF CC(=O)O[C@@H]1C2=C(CO)CC[C@H](O)[C@@]2(C)CC[C@@H]1C(C)C 2356736628 BOPJGUMWEZGIBT-YQFWSFKMSA-N 296.407 2.434 0 1 CEAF O=C(c1cnn2c1N[C@H](c1ccccc1)C2)N1CCCC1 28704414 ZHHVEXKQFHIESX-AWEZNQCLSA-N 282.347 2.286 0 1 CEAF CC(C)[C@H](C[C@H](O)[C@@H](N)CC1CCCCC1)C(=O)O 33821259 SRFUYEFGHOTBHV-IHRRRGAJSA-N 271.401 2.392 0 1 CEAF in-vivo c1ccc(C2=NO[C@@H](c3ccc4c(c3)OCO4)O2)nc1 72118139 BVICUUDHJMNHMC-AWEZNQCLSA-N 270.244 2.218 0 1 CEAF COc1nn(Cc2ccc3ccccc3c2)c(=O)o1 473136273 PBPFQWRJICHXDA-UHFFFAOYSA-N 256.261 2.046 0 1 CEAF COc1ncc(F)cc1-c1nc2cc(O)ccc2[nH]1 587176556 VQJIATGMCOASGY-UHFFFAOYSA-N 259.240 2.478 0 1 CEAF Fc1cnc(Br)c2[nH]c([C@H]3CCOC3)nc12 586912828 WMKNWNPTQLFCCG-YFKPBYRVSA-N 286.104 2.363 0 1 CEAF CC(C)SC(=S)NCC/C=C/[S@](C)=O 1857765311 IJUHZRLVNIUFGM-DYLGSBMWSA-N 251.442 2.285 0 1 CEAF CC(C)(C)c1ccc(CCCOS(N)(=O)=O)cc1 12473015 NFHSHPDWRAHWTQ-UHFFFAOYSA-N 271.382 2.137 0 1 CEAF NCCc1cccc(S(=O)(=O)c2ccccc2)c1 36093365 PXOKRWBUDGQCDL-UHFFFAOYSA-N 261.346 2.021 0 1 CEAF in-vivo CN(C)CCSc1n[nH]c2c3ccccc3nc-2n1 2470958 TWTZKCQMXAMSDZ-UHFFFAOYSA-N 273.365 2.111 0 1 CEAF C/C=C/c1ccc([C@@H]2[C@H]3CN(C(=O)C4CC4)C[C@@H]2N3)cc1 100101650 YYUWQFKXEAZOAJ-RZSXJVRGSA-N 282.387 2.396 0 1 CEAF C[C@@]1(c2cccc(NC(=O)c3ccco3)c2)COCC(N)=N1 113657134 FQFLVGMKEDQOGB-INIZCTEOSA-N 299.330 2.135 0 1 CEAF C[C@H]1Cc2cc(OCC(=O)O)cc(Cl)c2C1=O 60231911 YEQWDKLVQMKNSZ-LURJTMIESA-N 254.669 2.178 0 1 CEAF COc1ccc(-c2nc(Cn3nc(N)cc3C)co2)cc1 72179957 OVLZKOQUKFOJTC-UHFFFAOYSA-N 284.319 2.486 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)[C@@H]1C[C@H]3[C@H]2CCC[C@@H]21 587561213 FNFNCFVNMYZUMV-XSPKLOCKSA-N 269.304 2.437 0 1 CEAF O=C(O)/C=C/C=C/c1nc2c(F)cc(F)cc2[nH]1 587969145 RHUCGOVSRGLVBA-ZPUQHVIOSA-N 250.204 2.495 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)C[C@@H](c1ccc(F)cc1)C3 587369778 OQZLNYSPMJGLDK-VIFPVBQESA-N 297.289 2.458 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](C[C@@H]1CCOC1)O2 587411803 KLZFNOMSJJBVBX-WDEREUQCSA-N 261.321 2.338 0 1 CEAF N=c1[nH]ccc2nc(CCc3ccccc3F)[nH]c12 587148772 GMAHANZTUIJFNL-UHFFFAOYSA-N 256.284 2.295 0 1 CEAF COc1cc2c3c(c1)O[C@](C)(c1ccc(=N)[nH]c1)[C@@H](C2)C3=O 587430680 APRZEIAZGZPYMR-YVEFUNNKSA-N 296.326 2.166 0 1 CEAF Cc1c(F)ccc2nc(Cc3ccc(=N)[nH]c3)[nH]c12 587254543 MEMOSLIQHVOIDW-UHFFFAOYSA-N 256.284 2.409 0 1 CEAF CCc1cc(C)cc2nc(N3CCN(C)CC3)oc12 28713680 WCCFFOWYAXTJHF-UHFFFAOYSA-N 259.353 2.450 0 1 CEAF Cc1cc(-c2ccccc2)nn(CCCC(=O)O)c1=O 26501904 IXOSGLJGKQJESB-UHFFFAOYSA-N 272.304 2.084 0 1 CEAF CN(C)CC[C@@H]1CN(C)C(=S)c2cc(F)ccc2O1 26277616 ANCYLIYZZOFPRZ-LLVKDONJSA-N 282.384 2.146 0 1 CEAF CC1(C)CCC(=O)[C@@]2(C)O[C@H]3C[C@@]12CC=C3CO 2356807436 XTKBFFMTDWZKDT-GLQYFDAESA-N 250.338 2.232 0 1 CEAF CCN(CC)C[C@@]1(OC)COc2ccccc2O1 29472406 FLCKJOOGFKQVTI-AWEZNQCLSA-N 251.326 2.142 0 1 CEAF Cc1ccc(N)c(C(=O)NCC[C@H](C)n2ccnc2)c1 26390671 RGTMSTOXKOBHBO-LBPRGKRZSA-N 272.352 2.155 0 1 CEAF O=C(COCCCc1ccccc1)N[C@H]1CC[C@H](O)CC1 1911575396 ZWUSQOBDDVRFCV-WKILWMFISA-N 291.391 2.056 0 1 CEAF Cc1c(-c2nc(C(N)=O)co2)cnn1-c1ccc(F)cc1 95614987 JODCOGVLCRBBMU-UHFFFAOYSA-N 286.266 2.074 0 1 CEAF Cc1cc(C)c(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=C[C@@]3(C)O2)c(C)c1 248082040 JDDADNDKQUJNJU-KYZVSKTDSA-N 297.354 2.445 0 1 CEAF O=C1C[C@@H](c2noc3ccccc23)C(=O)N1c1ccccn1 299824155 BDCGSWDTVNVKEQ-NSHDSACASA-N 293.282 2.270 0 1 CEAF Oc1cccc([C@@H](O)c2nc3cncc(Cl)c3[nH]2)c1 586891307 OKPCOUBXYVSGSV-GFCCVEGCSA-N 275.695 2.399 0 1 CEAF CCNC(=O)CCc1nc2cc(C(F)(F)F)ncc2[nH]1 587231255 VAJJEUPFNTZTAA-UHFFFAOYSA-N 286.257 2.045 0 1 CEAF N[C@@]1(c2nc3cc(Cl)c(F)c(F)c3[nH]2)CCOC1 587248605 UYAOKLYYKVDKEF-NSHDSACASA-N 273.670 2.069 0 1 CEAF CCc1cc2c(O)nc(O)nc2nc1-c1cn(CC)nc1C 587559280 WDJLWELMABPVRZ-UHFFFAOYSA-N 299.334 2.190 0 1 CEAF C=C1Nc2c(sc3nc(C)cc(C)c23)C(=O)N1N 958066021 QWENXMIDBGAPFT-UHFFFAOYSA-N 260.322 2.126 0 1 CEAF C[C@H](O)[C@H]1CN=C(N)N1CCCCC1CCCCC1 13662233 WVILTAMGTFBLGN-GXTWGEPZSA-N 267.417 2.117 0 3 CEAF Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1)CN2 13798062 OFRVVOZORYSDMF-AWEZNQCLSA-N 270.332 2.355 0 1 CEAF Cc1ccc(-c2nc3cccnc3n2CC(=O)N(C)C)cc1 13824789 LDWRGHIGQMMCTI-UHFFFAOYSA-N 294.358 2.495 0 1 CEAF Cn1cc(C(=O)N[C@H]2CN3CCC2CC3)c2ccccc21 13832745 HOXMHYCUYFWTJV-HNNXBMFYSA-N 283.375 2.002 0 1 CEAF CCOC(=O)[C@H]1C(C)=Nc2ncnn2[C@H]1c1cccs1 169690593 MJXIHJLOVKCYGN-QWRGUYRKSA-N 290.348 2.214 0 1 CEAF COc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@]3(C)C2=O)cc1 4103751 NHYBVZSHGHHMBO-NFMUPSJXSA-N 283.327 2.397 0 1 CEAF Cc1ccc(-c2c(N3CCCCC3)c(=O)c2=O)cc1 6892907 QRUFTZQXYCTUAP-UHFFFAOYSA-N 255.317 2.248 0 1 CEAF Nc1nc(-c2cccnc2)cn2nc(-c3ccco3)nc12 28524028 RAQPHLZSJSRNQL-UHFFFAOYSA-N 278.275 2.029 0 1 CEAF COc1ccc(C(=O)O[C@@H]2C[C@H]3CCC[C@H]2N3C)cc1 100858363 VZTTVKVJXPYGQK-BPLDGKMQSA-N 275.348 2.477 0 1 CEAF NC1=N[C@@H](CCC2(c3cc(F)cc(F)c3)CC2)CO1 117260917 QNXUNDWVMNYIRY-LBPRGKRZSA-N 266.291 2.490 0 1 CEAF CCN(CC)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN(C)C 29042902 SFBSHUOIEODSEA-DZGCQCFKSA-N 280.437 2.436 0 1 CEAF CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)[C@@H]1C 26817543 DTTGMWBHWRMEES-OJAWZFAXSA-N 253.298 2.350 0 1 CEAF O=C(N1CC[C@H](c2cn[nH]c2)C1)N1CCNc2ccccc21 71318950 MOXFLCBCDLHKPP-LBPRGKRZSA-N 297.362 2.251 0 1 CEAF NC(=O)c1ccc(-c2cc(-c3ccncc3)cnc2N)cc1 45337425 OZDROCOONSMMQM-UHFFFAOYSA-N 290.326 2.492 0 1 CEAF Oc1cccc(-c2cn(-c3cccc(O)c3)nn2)c1 40846646 KRTBMWIULWLCTM-UHFFFAOYSA-N 253.261 2.346 0 1 CEAF O=C1[C@@H]2[C@H]3C[C@H]4[C@@H]2C2(SCCS2)[C@H]2[C@H]1[C@H]3[C@@H]42 195459432 DKZRKQXWLVZILP-GGMLNFKUSA-N 250.388 2.120 0 1 CEAF COc1ccc(-c2ccc(-n3ccnc3)nn2)cc1 653791269 BGVKFGUIMWOVAB-UHFFFAOYSA-N 252.277 2.338 0 1 CEAF C[C@H](c1ccc(F)cc1)n1cc(O)c(=O)c(C(=O)O)c1 653895752 IKKZFXMQCAWYRU-MRVPVSSYSA-N 277.251 2.001 0 1 CEAF CS(=O)(=O)[C@@H]1CCc2c1nc1cccc3c1c2CC3 587217245 VDJVVOZHTLKFNS-CYBMUJFWSA-N 273.357 2.365 0 1 CEAF CC[C@@H](C)[C@]1(C(=O)O)CC(=O)c2cc(C)cc(N)c2O1 587406308 GBWSMJFMULUZAN-PSLIRLAXSA-N 277.320 2.412 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc3c(cn1)OCO3)O2 587396305 YRIHQFYKJAVJRA-CYBMUJFWSA-N 298.298 2.407 0 1 CEAF N=c1[nH]c2nc(-c3ccc(O)cc3Cl)nc-2c(Cl)[nH]1 587053625 GUZABEKWGMRFFI-UHFFFAOYSA-N 296.117 2.396 0 1 CEAF Oc1nc(O)c2nc(/C=C\c3ccc(F)cc3F)[nH]c2n1 587151595 SVLOOOXGMBTYIJ-RQOWECAXSA-N 290.229 2.213 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccnnc1)O2 587394433 HANRRTFRLWLUPQ-CYBMUJFWSA-N 255.277 2.074 0 1 CEAF CC(C)c1nn(C)c2c1[C@H](c1cn3c(n1)CCCC3)NCC2 962916650 CYNOJIQQRKBJAS-KRWDZBQOSA-N 299.422 2.311 0 1 CEAF Cc1cc(S(=O)(=O)N2CCCC2)c2cccnc2c1O 1857744379 DTPZWHQTSZIFFP-UHFFFAOYSA-N 292.360 2.033 0 1 CEAF COc1ccc(/C=C/c2ccc3nc(N)nc(N)c3n2)cc1 1772572208 QDNKXSBZTCLZDV-GORDUTHDSA-N 293.330 2.368 0 1 CEAF CN(C)C(=O)Cn1c(-c2ccc(F)cc2)nc2cccnc21 13824785 PJCIPZLKZSWNMM-UHFFFAOYSA-N 298.321 2.326 0 1 CEAF CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CNC(=O)O 1857582834 WPUQFLWORYOJDZ-XJKSGUPXSA-N 290.363 2.080 0 1 CEAF CC1=C[C@H](O)CC(C)=C[C@H](O)[C@@H]([C@@H](C)CO)CC1 2356435200 UYYRKGKEJKOKEQ-XQLPTFJDSA-N 254.370 2.029 0 1 CEAF CN(C(N)=O)[C@H]1c2ccccc2Oc2ncccc21 28005892 AREDEXPEDBGLAA-LBPRGKRZSA-N 255.277 2.287 0 1 CEAF O=c1oc(CCO)cc2ccc(Br)cc12 61968995 VDMTYTLVZJVTSP-UHFFFAOYSA-N 269.094 2.090 0 3 CEAF CC(=O)N1CCC([C@H](N)Cc2cc(F)ccc2F)CC1 66077861 GHJQMOHMNJXRSC-OAHLLOKOSA-N 282.334 2.093 0 1 CEAF C[C@@]12CCC[C@@](C)(O)[C@@H]1C[C@H]([C@@](C)(O)CO)CC2 2356827854 IQCWUMIWZFTOKX-QMIVOQANSA-N 256.386 2.087 0 1 CEAF CC(=C[C@H](O)C[C@H](C)[C@@H]1C=C[C@@](C)(O)CC1)CO 2356840698 MTNSZYGCSBZUGD-LJISPDSOSA-N 254.370 2.029 0 1 CEAF CC1=C2C(=O)Nc3cccc(Cl)c3[C@H]2NC(=O)N1C 49803088 SLBKFGLYYOYMBT-NSHDSACASA-N 277.711 2.262 0 1 CEAF CC(C)C(=O)c1c(O)ccc2c1O[C@@H](C(C)(C)O)C2 40379046 SARQIFQXVJEXIY-LLVKDONJSA-N 264.321 2.305 0 1 CEAF CCCCCC[C@H]([C@@H](C)O)n1cnc(C(=O)O)c1 40631500 ARQNAMZPWQPQQM-ZYHUDNBSSA-N 254.330 2.474 0 1 CEAF CS(=O)(=O)c1ccc(-n2cc(-c3ccccc3)nn2)cc1 40835508 FUVNRKYQMRDBFA-UHFFFAOYSA-N 299.355 2.338 0 1 CEAF C[C@H](C(=O)O)c1ccc(N[C@H]2CCC[C@@H]2O)cc1F 84711465 RAPNSCJOLDZWBV-HJIKLVIJSA-N 267.300 2.339 0 1 CEAF COc1ccc(-c2cccc3nc(N(C)C)nn23)cc1 299822931 QUPSGGJCHCSDGG-UHFFFAOYSA-N 268.320 2.471 0 1 CEAF CNC(=O)[C@@H]1C[C@H]1c1nc2ccc(C(F)(F)F)cc2[nH]1 587234845 JIICYVZIMMRPLB-HTQZYQBOSA-N 283.253 2.431 0 1 CEAF Oc1cccc(CCc2nc3nc(Cl)c[nH]c-3n2)c1 586896284 ABSQMBWDCAKCCN-UHFFFAOYSA-N 274.711 2.449 0 1 CEAF N[C@H](c1ccsc1)c1nc2ccc(C(=O)O)cc2[nH]1 587026126 UXHXKFVFGHPMKB-LLVKDONJSA-N 273.317 2.371 0 1 CEAF Nc1ncnc2[nH]c([C@@H]3C[C@@H]3c3cccc(F)c3F)nc12 587153297 YDQMETIICOMQIB-HTQZYQBOSA-N 287.273 2.484 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](CN)(C(C)(C)C)O2 587389491 KVKBAJSKJYRIDT-HNNXBMFYSA-N 262.353 2.286 0 1 CEAF COCc1ncc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cn1 587393300 FQQPBOBBAQXUGK-AWEZNQCLSA-N 299.330 2.220 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCN3CCC[C@@H]31)O2 587394808 JWOIHSMNSJXZIC-GDBMZVCRSA-N 272.348 2.149 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)([C@@H](C)OC(C)=O)[C@@H](C2)C3=O 587438263 DOSOLKNFWLSACA-CVKUXFQVSA-N 290.315 2.153 0 1 CEAF O=C1C[C@@H]2C[C@]3(C[C@@H]2C1)NCCc1ccc(O)cc13 963328723 HQUCAPNMTHYYHW-DRXBFXEBSA-N 257.333 2.122 0 1 CEAF Cc1cc2c(cc1F)[C@@](C)([C@H](C)n1cncn1)NCC2 962381452 YFTAHOZUIPKFAX-XHDPSFHLSA-N 274.343 2.348 0 1 CEAF Fc1cccc2c1[C@]1(C=C[C@H]3CO[C@@H]1O3)N1CCC[C@@H]1C2 963117990 ZYDZPYISPNFWME-GFOFROLCSA-N 287.334 2.353 0 1 CEAF CN1CCc2nc(O)n3cc(-c4ccccc4F)nc3c2C1 13492027 AMJVXTZMTJLSAC-UHFFFAOYSA-N 298.321 2.229 0 1 CEAF CN1C[C@H](C2=NCCN2)Oc2cc3ccccc3cc21 13518886 YCNXXPWURBUYPO-OAHLLOKOSA-N 267.332 2.039 0 1 CEAF CNCCOc1cnc(Cl)c(Br)c1 13819670 QHORQVNZCYKLJX-UHFFFAOYSA-N 265.538 2.096 0 1 CEAF Cc1nn(C)c2nc3ccccc3c(NCCN(C)C)c12 169325956 MAUDXORWCNYBQI-UHFFFAOYSA-N 283.379 2.403 0 1 CEAF COc1cccc(C[C@]2(C)SC(=O)[C@@H](C)C2=O)c1 169717810 GQPBGPCSFIBSOP-XPTSAGLGSA-N 264.346 2.475 0 1 CEAF O=C(O)CN(C(=O)c1ccccc1S)C1CCCC1 26986413 WAWCXHCYRRUMGN-UHFFFAOYSA-N 279.361 2.445 0 1 CEAF CN1C(=C2C(=O)OC(C)(C)OC2=O)Sc2ccccc21 3959978 GENLEIDNZUMQBI-UHFFFAOYSA-N 291.328 2.276 0 3 CEAF C[C@H]1CCCN([C@@]2(O)C(=O)Nc3ccc(Cl)cc32)C1 6721030 FOSJPPHEAAXQPF-XPTSAGLGSA-N 280.755 2.169 0 3 CEAF CC[C@H](C)[C@@H](N)C(=O)NC(Cc1ccccc1)=C(O)O 100387136 RINRBYJTANBROJ-GXFFZTMASA-N 278.352 2.004 0 1 CEAF endogenous,in-vitro Cc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)nn1 103201191 JFFRWOOFGXPDRW-UHFFFAOYSA-N 292.245 2.025 0 1 CEAF C[C@@H]1CC[C@@H]2[C@@H](C)C(=O)N[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32O4 101270027 ADGGQIXWQTUBHU-GRINRYACSA-N 265.353 2.036 0 1 CEAF CC(=O)c1c(O)c(C=O)c(O)c2c1OC(C)(C)CC2 66097963 BPTNEWWZFNEEID-UHFFFAOYSA-N 264.277 2.217 0 1 CEAF COc1cc(Cc2cnc(N)nc2N)cc2c1NCC[C@H]2C 29562858 AXNZFCMTBSSQSI-SECBINFHSA-N 299.378 2.160 0 1 CEAF COc1ccc2c(c1)CCN1[C@@H]2CC[C@@H]2C(=O)O[C@@H](C)[C@@H]21 2356574009 JQPYPDSOQHNVTJ-LTTZEQNMSA-N 287.359 2.318 0 1 CEAF COc1cc2c(cc1SC)[C@@H](O)[C@H](N)CCC2 26648933 PLDKYSDOFQZNEY-ZWNOBZJWSA-N 253.367 2.114 0 1 CEAF CN(C)CCCOc1ccc(-c2ccc3nncn3c2)cn1 61903633 LXDFZHIAQGMXFR-UHFFFAOYSA-N 297.362 2.122 0 3 CEAF COc1ccc2c(OC)cc3nc(C(=O)O)cn3c2c1 39281631 WWQAPPGTHZRBMI-UHFFFAOYSA-N 272.260 2.203 0 1 CEAF CCCSc1nc(=O)cc(O)n1-c1ccccc1OC 1911575913 PRYJXZFRKSDGII-UHFFFAOYSA-N 292.360 2.449 0 1 CEAF CC(C)[C@H]1CC[C@]2(C)CC(=O)[C@@](C)(O)CC[C@]12O 1911584555 DJCIMLRKXWDVEU-RZFFKMDDSA-N 254.370 2.294 0 1 CEAF CC(C)c1nc2nc(N(C)C(C)C)ccc2[nH]c1=O 82232172 KDHIQNVLLFXRBH-UHFFFAOYSA-N 260.341 2.286 0 1 CEAF COc1ccc(-c2cc3c(c(=O)[nH]2)CCCN3C)cc1 146040793 ZDXHDNKNNXPLHR-UHFFFAOYSA-N 270.332 2.433 0 1 CEAF CC(=O)c1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1 587560845 HMZSYIMCTSHUIO-UHFFFAOYSA-N 281.271 2.306 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(Cn1ccnc1)O2 587389010 CYJDXZBDLLBJNM-HNNXBMFYSA-N 271.320 2.198 0 1 CEAF O=C1CCc2cc3nc(COC(F)(F)F)[nH]c3cc2N1 587125304 RNQCTFSKRGEWJN-UHFFFAOYSA-N 285.225 2.484 0 1 CEAF N[C@H](Cc1cscn1)c1nc2ccc(Cl)nc2[nH]1 587028589 SNMJWLGYMHLBRD-SSDOTTSWSA-N 279.756 2.310 0 1 CEAF Cc1cc2nc(/C=C/S(C)(=O)=O)[nH]c2cc1F 586925324 GPQINEMIEXVOGJ-ONEGZZNKSA-N 254.286 2.026 0 1 CEAF COc1cc2nc(Cc3ccc(=N)[nH]c3)[nH]c2cc1F 587253750 DFLOXPSLATUYCJ-UHFFFAOYSA-N 272.283 2.109 0 1 CEAF COc1cnc(-c2nc3c(O)nccc3[nH]2)cc1Cl 587065236 WHJIRACWPCDSLR-UHFFFAOYSA-N 276.683 2.388 0 1 CEAF COc1c(F)cccc1-c1ccc2c(O)nc(O)nc2n1 587368143 IXXHIDCGRHGHMQ-UHFFFAOYSA-N 287.250 2.251 0 1 CEAF c1ncc2nc(C[C@H]3OCCc4ccsc43)[nH]c2n1 587036052 ZDEMLVJCPSOGEN-SNVBAGLBSA-N 272.333 2.271 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccccc1C(N)=O)O2 587389351 JZUGTVRHBICAJF-HNNXBMFYSA-N 296.326 2.383 0 1 CEAF O=C(NNC1=CC(=O)c2ccccc21)c1ccccc1 5515534 OCNWHIWWDUDAGQ-UHFFFAOYSA-N 264.284 2.158 0 1 CEAF CC(C)C(=O)Nc1nc(N)c2c(ccc3[nH]ccc32)n1 103297901 KGWWKRZBTZVVPQ-UHFFFAOYSA-N 269.308 2.288 0 1 CEAF CN1C(=O)O[C@H](Cc2c[nH]c3c(Cl)cccc23)C1=O 28528353 MRDOZZVXLVFKBC-SNVBAGLBSA-N 278.695 2.341 0 1 CEAF OC[C@]1(c2ccc(Cl)c(Cl)c2)CCNCCO1 115736294 DFRNCACQYFTUEU-LBPRGKRZSA-N 276.163 2.191 0 1 CEAF CC1=C2[C@@H]3OC(=O)[C@H](C)[C@@H]3CC[C@@](C)(O)[C@@H]2CC1 2356524336 ZSJFYGQONSAOAX-VZLBPVOXSA-N 250.338 2.435 0 1 CEAF CO[C@H](C)CC[C@]1(O)C2=NCCCN2c2ccccc21 34243243 SCEHWPMLDBOIGZ-MLGOLLRUSA-N 274.364 2.312 0 1 CEAF CC(=O)NCc1ccc(-c2nn(C)c3ccccc23)o1 82156838 DUUPEIZUPANWQV-UHFFFAOYSA-N 269.304 2.469 0 1 CEAF COC1=CC(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2C1 40379806 PMLJNESHDRTSGS-ZDUSSCGKSA-N 289.331 2.064 0 1 CEAF CCNC(=O)/N=c1/[nH]c2ccc(-c3ccncc3C)cc2[nH]1 95603505 OBGKKPYSHCLHAX-UHFFFAOYSA-N 295.346 2.497 0 1 CEAF Nc1cc2nc([C@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c2cc1N 586884445 IFTBSSTVVXLKNZ-UTLUCORTSA-N 282.347 2.366 0 1 CEAF O=S(=O)(Cc1nc2ccc(Cl)nc2[nH]1)C1CCCC1 586924195 KSXSPGXLWTUPLY-UHFFFAOYSA-N 299.783 2.469 0 1 CEAF Oc1ncc(-c2cc3c4c(cccc4n2)CC3)c(O)n1 587211992 KARUVNISLUNXJG-UHFFFAOYSA-N 265.272 2.202 0 1 CEAF COC(=O)c1cc2nc(-c3cccc(OC)c3O)[nH]c2cn1 587787366 RVAQBDQPJMKNMB-UHFFFAOYSA-N 299.286 2.126 0 1 CEAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@H](CC[C@H]2CCCO2)N1 962917367 GETGEBMDCAZJSR-SNPRPXQTSA-N 293.338 2.425 0 1 CEAF C[C@]1(c2ccccc2C(=O)O)NCCc2ccc(O)cc21 963353277 PQRGEOGBYAXCRM-QGZVFWFLSA-N 283.327 2.500 0 1 CEAF CCC[C@H]1COCCS(=O)(=O)N1Cc1ccccc1 15935043 NJGYOLVJYNITMU-AWEZNQCLSA-N 283.393 2.017 0 3 CEAF Cc1ccc(C)c(CS(=O)(=O)c2cccc[n+]2[O-])c1C 3587108 DYJSROMWCVMIDQ-UHFFFAOYSA-N 291.372 2.219 0 1 CEAF Cc1cccc(N2C(=O)C[C@H](n3ccnc3)C2=O)c1C 6721201 GSRTZNULQQHXCN-ZDUSSCGKSA-N 269.304 2.005 0 3 CEAF Fc1cccc(CCN[C@@]23O[C@@H]4[C@H]5[C@H]6C[C@@H]([C@@H]52)[C@@H]2[C@H]6[C@@H]4[C@@H]23)c1 101309745 CWYDYWFZPBTTIM-CPLFAQEXSA-N 297.373 2.441 0 1 CEAF c1cc(-c2cn3c(-c4cn[nH]c4)cnc3cn2)ccn1 53226710 HLBXXMCQDOXZFD-UHFFFAOYSA-N 262.276 2.181 0 1 CEAF O=c1[nH]c2cc(Cn3ccnc3)ccc2c2c1CCCN2 118734291 UOQAXAWGVMHLMM-UHFFFAOYSA-N 280.331 2.131 0 1 CEAF CCC[C@@H](C)[C@]1(c2ccc(N)cc2)CCC(=O)NC1=O 28768820 JVNMDCLTBQVGIG-BZNIZROVSA-N 274.364 2.379 0 1 CEAF CCC(=O)NC[C@H](CO)c1cccc2ccc(OC)cc12 64624594 HEPRAZQZDVDTHU-CYBMUJFWSA-N 287.359 2.451 0 1 CEAF in-vitro C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CC[C@H](O)[C@H](C)C3=C[C@H]12 139725942 YYFKBQHEOQEXAG-ZOLNSGOUSA-N 250.338 2.291 0 1 CEAF O=S(=O)(O)CCCCCCCN(Cl)Cl 40901349 WDHIPYRRWKKQFZ-UHFFFAOYSA-N 264.174 2.434 0 1 CEAF CN1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2Cc1ccccc1 95894197 HHHBSOTYGHTQER-QYZOEREBSA-N 294.398 2.465 0 1 CEAF COc1ccc([C@@H](O)[C@@H](C)c2nc3c(N)ccnc3[nH]2)cc1 587938138 TVDFMVCRUMBHCI-OTYXRUKQSA-N 298.346 2.386 0 1 CEAF Cc1cc(C)c(-c2ccc3c(O)nc(O)nc3n2)c(C)n1 587558045 OHRSRAFZCORFOF-UHFFFAOYSA-N 282.303 2.423 0 1 CEAF N=c1[nH]cc2nc(CCc3ccccc3Cl)nc-2[nH]1 587058041 BQZHIIDYYCYFFW-UHFFFAOYSA-N 273.727 2.156 0 1 CEAF COc1cc(C)ccc1OCc1nc2c(N)ccnc2[nH]1 587563945 CVYRGHPWNKXIMD-UHFFFAOYSA-N 284.319 2.436 0 1 CEAF COc1cc2nc([C@@H](O)c3cccc(O)c3)[nH]c2cc1F 586891675 OSEVGZINEASYRI-AWEZNQCLSA-N 288.278 2.498 0 1 CEAF Cc1cc(C)c(-c2ccc3c(O)nc(O)nc3n2)c(O)c1 587561985 ZKYGQUREUYXPNL-UHFFFAOYSA-N 283.287 2.425 0 1 CEAF O=C1CSC[C@@H](c2nc3ccc4ncccc4c3[nH]2)N1 587042549 LSZLPYKXZWUIMQ-NSHDSACASA-N 284.344 2.015 0 1 CEAF CCCc1c(O)ccc2c1O[C@@H](c1cnc(=N)[nH]c1)CC2=O 587473589 YEAIMZOPRZLEDZ-CQSZACIVSA-N 299.330 2.254 0 1 CEAF OCc1cccc(-c2nc3c(S)nc(S)nc3[nH]2)c1 586895230 AQRYFUBXPRFWJO-UHFFFAOYSA-N 290.373 2.090 0 1 CEAF C[C@H]1CCO[C@H](c2nc3ccc(C(=N)N)cc3[nH]2)C1 586917845 WKLGVVUXEGRYIK-UFBFGSQYSA-N 258.325 2.335 0 1 CEAF CCNC(=O)Oc1cccc2c1OC[C@@H]1CCN(C)[C@H]21 13585229 OZZLFEZFCLBCIV-GWCFXTLKSA-N 276.336 2.180 0 1 CEAF Cc1coc2c1C[C@@]1(C)[C@@H](C2)C[C@H](O)[C@H](O)[C@@H]1C 15220258 MQPHPJPMDMOCMP-BKNSQDEOSA-N 250.338 2.071 0 1 CEAF Nc1ccc2oc(N3CCN(c4ccccn4)CC3)nc2c1 316973548 JXSDMTJVZRVJHI-UHFFFAOYSA-N 295.346 2.132 0 1 CEAF CC=CCCCCC(=O)[C@H](C)C(=O)N1CCC[C@H]1CO 2356401640 LCDBRGPJMWXDGF-KBPBESRZSA-N 281.396 2.311 0 1 CEAF CCN1C(=O)CC[C@@H]1C(=O)NCc1ccc(F)cc1Cl 58575541 BMIVDFLLDZWXLU-GFCCVEGCSA-N 298.745 2.106 0 1 CEAF CCCCc1nc(C2=NO[C@H](C(=O)OCC)C2)c(Cl)[nH]1 27192185 MGIYVNMBHKUFIP-VIFPVBQESA-N 299.758 2.462 0 1 CEAF CCCN1C=NS(=O)(=O)c2sc(Cl)cc21 103285528 WEZXMJHUKFHJMU-UHFFFAOYSA-N 264.759 2.349 0 1 CEAF CONC(=O)c1ccc(-c2cccc3nccn23)cc1 61903210 RWLZAEYSXTZXBT-UHFFFAOYSA-N 267.288 2.293 0 3 CEAF O[C@@]1(Cc2ccccc2)c2ccccc2C2=NCCN21 26252650 JHQIKKOEJLQAHC-KRWDZBQOSA-N 264.328 2.150 0 1 CEAF CC(=O)[C@@H]1CC[C@H](C)[C@H]1[C@]1(O)OC(=O)C=C1C(C)C 2356491535 LNHHETCHVOGQEP-YZENIEGJSA-N 266.337 2.066 0 1 CEAF COCC=Cc1cc2c(c(OC)c1)O[C@H](C(C)(C)O)C2 2356553193 RDQDDJJMYGWMFO-AWEZNQCLSA-N 278.348 2.429 0 1 CEAF COc1ccc(C(=O)NC[C@H](c2cccnc2)N(C)C)cc1 71931016 SMPLHNJREZHONI-MRXNPFEDSA-N 299.374 2.123 0 1 CEAF Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1CCC(=O)O 198373669 ZTXQXKDAPYAZRM-UHFFFAOYSA-N 280.711 2.145 0 1 CEAF CCCc1c(C(=O)OC)[nH]c2c(N)cc3cn[nH]c3c12 96910108 RJARTWOTPJBOIT-UHFFFAOYSA-N 272.308 2.366 0 1 CEAF CC1=CCN(CCCCNC(=O)/C=C/c2ccccc2)C1=O 238752075 PDOJVBADVIUTAB-MDZDMXLPSA-N 298.386 2.385 0 1 CEAF COc1c(O)cc([C@@H](O)Cc2ccccc2)cc1O 238769556 FTHOMYLIPCDOMG-LBPRGKRZSA-N 260.289 2.383 0 1 CEAF Cn1cc(-c2n[nH]c3c2CCC[C@@H]3C(N)=O)c2ccccc21 299862142 JGDARICRDANTIR-LBPRGKRZSA-N 294.358 2.474 0 1 CEAF Oc1nc(O)c2ccc(CCOCc3ccccc3)nc2n1 587555045 MDKKFYSYNXUHRN-UHFFFAOYSA-N 297.314 2.195 0 1 CEAF Cc1c(F)ccc2c1[C@H](c1cccc(C(N)=O)c1)NCC2 962093326 PPHOALFFCVOYAQ-INIZCTEOSA-N 284.334 2.468 0 1 CEAF OC[C@@]1(C2CC2)c2c(F)cccc2C[C@@H]2CCCN21 963116462 XLAHOWVBDNUBHF-XJKSGUPXSA-N 261.340 2.444 0 1 CEAF OC[C@@H](O)c1cc(C2CC2)nc(-c2ccccc2)n1 1857551292 DDSIGOWPZVAALH-CQSZACIVSA-N 256.305 2.047 0 1 CEAF CCCC(=O)N1CCC(c2cc(OC)ccc2N)=N1 13584737 RAYVXCQHZBABCV-UHFFFAOYSA-N 261.325 2.014 0 1 CEAF O=c1cc(OCCn2ccnc2)c2ccccc2o1 13586715 MXJNKMWQNZHBOE-UHFFFAOYSA-N 256.261 2.069 0 1 CEAF in-vivo COc1ccc(/C=C/C(=O)NC(=O)c2ccccc2)cc1O 1857595946 VQPBQQVNGZDNBK-CSKARUKUSA-N 297.310 2.371 0 1 CEAF CC(C)CCOCC(=O)Nc1cccc(C(=O)O)c1 2237737 MGHDYZFVEGFLNY-UHFFFAOYSA-N 265.309 2.386 0 3 CEAF CCC(=O)Nc1nc(N)nc2ccc3[nH]ccc3c12 103297878 KOIVIQPERAAURC-UHFFFAOYSA-N 255.281 2.042 0 1 CEAF CNC(=O)N(C)[C@@H]1c2cc(CO)ccc2Oc2ncccc21 28009413 NHYCIDREZFOWEP-AWEZNQCLSA-N 299.330 2.040 0 1 CEAF C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCCC(CO)=C3C[C@H]12 2356469795 BDHZZVFUIUYLNJ-AGNJHWRGSA-N 250.338 2.437 0 1 CEAF C[C@@H]1C(=O)O[C@H]2[C@@H]1CC[C@@H](C)C1=CC[C@H](O)[C@]12C 2356530993 NSXOJVHAIMBONL-SSHUMNHMSA-N 250.338 2.291 0 1 CEAF CCS(=O)(=O)NC1[C@H]2CC[C@@H]1Cc1ccccc1C2 28352883 ASBCHZXIXQYRRH-YIONKMFJSA-N 279.405 2.119 0 1 CEAF COc1cccc([C@@H]2C[C@@H](CN3CCCC3)C(=O)N2C)c1 72173317 IULRNZWLOAZXHU-HOCLYGCPSA-N 288.391 2.310 0 1 CEAF NC[C@@H](N)CCC(=O)Nc1ccc(Oc2ccccc2)cc1 40917504 YUSYHJFOQGXULG-ZDUSSCGKSA-N 299.374 2.484 0 1 CEAF in-vivo C[C@@H](O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 143852825 KNQNDRIJHNYXGG-SNVBAGLBSA-N 274.286 2.166 0 1 CEAF CSc1sc(-c2cc[nH]n2)c2c1C(=O)N(C)CC2 146658274 VRWNPAJPJVSUGL-UHFFFAOYSA-N 279.390 2.488 0 1 CEAF O=C(NCc1ccccn1)Nc1ccc2nnsc2c1 95582747 JMKLDYHWEXOMBB-UHFFFAOYSA-N 285.332 2.408 0 1 CEAF Cc1ncsc1CCCN1CCN2CCC[C@H]2C1 299872915 GYFWPAMPUWMRCE-ZDUSSCGKSA-N 265.426 2.164 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)([C@H](N)C(C)C)[C@@H](C2)C3=O 587427558 DPGWDMRCFZWVFR-IUIKQTSFSA-N 275.348 2.185 0 1 CEAF O=C(O)COCc1nc2cccc(OC(F)(F)F)c2[nH]1 587562783 FWECGBISBLDSCJ-UHFFFAOYSA-N 290.197 2.063 0 1 CEAF CCNC(=O)NCCc1cccc2ncc(OC)cc12 1772652709 LQQXFVNUQUKSCD-UHFFFAOYSA-N 273.336 2.105 0 1 CEAF COc1c(C(C)=O)cc2c(c1OC)O[C@@](C)(CO)C=C2 14508124 POBNAISJJAUJNF-OAHLLOKOSA-N 278.304 2.063 0 1 CEAF CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC[C@@H](O)CN1CCOCC1 19228774 VWOCGUKYAHXHNT-NXOAAHMSSA-N 299.455 2.157 0 1 CEAF NC1=N[C@@H](COc2cc(Cl)cc(Cl)c2)CO1 169698872 WAZLTOLXOXMFTC-QMMMGPOBSA-N 261.108 2.086 0 1 CEAF O=C(NCc1ccc2[nH]ccc2c1)c1ncccc1O 205661522 BVWBSJRGRLAATO-UHFFFAOYSA-N 267.288 2.199 0 1 CEAF CC(=O)N1CCC2(CC1)CCN(c1ccccn1)CC2 4238188 WJHFDERFRBHSBL-UHFFFAOYSA-N 273.380 2.311 0 1 CEAF O=C(O)c1c(O)c(=O)[nH]c2ccc(Cl)c(Cl)c12 27560623 WGSLJIMUURGKOP-UHFFFAOYSA-N 274.059 2.239 0 1 CEAF CC(C)(NC1CCCC1)c1nc2c(C(N)=O)cccc2[nH]1 40420549 POHXYUMXWOBJKO-UHFFFAOYSA-N 286.379 2.429 0 1 CEAF O=C(O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)OCc1ccccc1 136311216 ZYHNWUUZQVZDNM-RFGFWPKPSA-N 272.300 2.253 0 1 CEAF Nc1nonc1-c1nc2cc(O)ccc2n1C1CCC1 49112071 WLLKDVLVMGFFIJ-UHFFFAOYSA-N 271.280 2.099 0 1 CEAF CC1(C)C[C@@H]2[C@@H]1CCC1=CCC[C@]2(CO)OC1=O 86020573 QXMVJWRHQLZQSF-YWPYICTPSA-N 250.338 2.437 0 1 CEAF Nc1nccc(-n2cc(-c3ccncc3)c3cnccc32)n1 95601791 JMBGZDQTEDTGBR-UHFFFAOYSA-N 288.314 2.460 0 1 CEAF Fc1ccc(-c2cncc(N3C[C@@H]4C[C@H](C3)N4)c2)cc1 473151218 OHKBIDDJISYEHL-GASCZTMLSA-N 269.323 2.438 0 1 CEAF C[C@@H](OC(=O)C(C)(C)C)OC(=O)[C@H]1CC[C@H](CN)CC1 299846144 UZMVIXRLNJFCBS-IJLUTSLNSA-N 285.384 2.230 0 1 CEAF COC(=O)C[C@H](C)Cc1nc2cc(Cl)cnc2[nH]1 587783699 ZADZUXLRKLANNK-SSDOTTSWSA-N 267.716 2.353 0 1 CEAF C[C@@]1(c2nonc2N)CC(=O)c2ccc3c(c2O1)CCCC3 587509868 KDAGQJZVZLVCDX-INIZCTEOSA-N 299.330 2.411 0 1 CEAF COC(=O)Cc1ccccc1-c1nc2cc(OC)ncc2[nH]1 587783237 JLPTYYCWEJMEAW-UHFFFAOYSA-N 297.314 2.349 0 1 CEAF Nc1cc(-c2ccc3c(O)nc(O)nc3n2)ccc1Cl 587369272 XWNUUSNUWOFIEK-UHFFFAOYSA-N 288.694 2.339 0 1 CEAF COC(=O)c1cncc(-c2cc3c(O)nccc3o2)c1 584904684 CKTWBGKZILYBCF-UHFFFAOYSA-N 270.244 2.382 0 1 CEAF in-vitro CSc1nnc(CCCO)n1-c1cccc(C)c1 1857592273 IUKXSNIEBURCQU-UHFFFAOYSA-N 263.366 2.223 0 1 CEAF O=C(Cc1ccccc1F)c1ccc(O)c(O)c1O 6222363 GPWPFCXYRZHXRJ-UHFFFAOYSA-N 262.236 2.368 0 1 CEAF CCC[C@@H](O)C1=C(Br)/C(=C/Cl)OC1=O 13379369 VXUYDUOMEUFAII-WEWOIACBSA-N 281.533 2.433 0 1 CEAF CC(C)[C@@H]1C[C@@](O)(CC(=O)O)c2cc(F)ccc2O1 13456257 FNLOGUUFJQFIER-GXTWGEPZSA-N 268.284 2.295 0 1 CEAF O=c1c2ccccc2ccn1[C@@H]1CN2CCC1CC2 13832766 HPEMJEUFIDYINO-OAHLLOKOSA-N 254.333 2.268 0 1 CEAF O=C(O)C(F)(Oc1ccc2ccccc2c1)C(=O)O 13836402 YSBZYACIASFPPF-UHFFFAOYSA-N 264.208 2.054 0 1 CEAF c1ccc2c(-c3noc([C@H]4CN5CCC4CC5)n3)n[nH]c2c1 13860848 URHBFMVNHWHXLR-LBPRGKRZSA-N 295.346 2.422 0 1 CEAF CC[C@@]12CCCN=C3c4ccccc4N(C(=O)CC1)[C@@]32O 14589220 JOMCYMUBCISXNJ-IAGOWNOFSA-N 284.359 2.495 0 1 CEAF C[C@@H](c1cccc(Cl)c1)[C@H](N)C(=O)N1CC[C@H](F)C1 14948139 BHNFHAXYNSEPCQ-XDTLVQLUSA-N 284.762 2.341 0 1 CEAF CC[C@@H](Sc1ncccc1C(=O)O)C(=O)N1CCCC1 217967 YYRZHQLGFVGNFS-LLVKDONJSA-N 294.376 2.273 0 3 CEAF COC(=O)c1cc(O)c2c(-c3ccccc3)nc(C)nc2n1 4148951 RQKQSWMNZUOPEM-UHFFFAOYSA-N 295.298 2.492 0 1 CEAF O=C(NC1CC1)c1ccc(C[S@](=O)c2ccccc2)o1 6945340 AWDPBQLPRCYDKA-HXUWFJFHSA-N 289.356 2.480 0 3 CEAF O=C1COc2cc(Cl)ccc2N1C[C@H]1CCCO1 103202426 RGTRBEVUMOSNNR-SNVBAGLBSA-N 267.712 2.244 0 1 CEAF CC1=C(C(=O)OC(C)C)[C@@H](c2ccoc2)NC(=O)N1C 103243164 KHNAGFAROOUJAO-GFCCVEGCSA-N 278.308 2.201 0 1 CEAF O=c1ccccc([C@@H]2OCCc3ccccc32)c1O 29415463 RHEMDKGBPWEKLS-MRXNPFEDSA-N 254.285 2.415 0 1 CEAF CCCCCC=CC[C@@H](C(=O)O)[C@H](O)CC(=O)O 2356489428 XULHQOQSIFECQQ-GHMZBOCLSA-N 258.314 2.049 0 1 CEAF CCc1nnc2c(NC(C)=O)nc3ccc(Cl)cc3n12 26379322 IUMQLSKNEMATAI-UHFFFAOYSA-N 289.726 2.452 0 1 CEAF C[C@@]1(CO)[C@H](O)CC[C@]2(C)[C@@H]3CC(=O)C[C@@H]3CC[C@@H]12 28767651 DWHXRIOGWREBEY-ZIIJURGESA-N 266.381 2.151 0 1 CEAF C[C@@H]1C[C@@H]2Cc3nc(O)ccc3[C@H]3CN[C@H](C1)[C@H]2C3 2356700894 KXMCGZUTJGGJIH-KLKTVBQGSA-N 258.365 2.451 0 1 CEAF CC[C@H](C)C=CC=CC=C[C@@H]1C=C[C@H](O)[C@@H](O)[C@@H]1C(=O)O 2356801271 RLAZODDTZBXWBG-ZVDSWSACSA-N 292.375 2.310 0 1 CEAF Cc1cccc([C@@]2(c3ccccc3)NC(=N)N(C)C2=O)c1 84604235 DASNJRUZVNGPCB-QGZVFWFLSA-N 279.343 2.235 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc(CO)n1)O2 587394496 WKTJEEZYOLKVJY-HNNXBMFYSA-N 284.315 2.171 0 1 CEAF CNC(=O)[C@@H]1C[C@H]1c1nc2cc(C)c(Cl)cc2[nH]1 587235674 PVCZWTAYGLFKFR-HTQZYQBOSA-N 263.728 2.374 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccncc1O)O2 587393847 ALIZSNNZZDQCKU-CQSZACIVSA-N 270.288 2.384 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)C[C@H]3Cc1ccccc1 587561161 DOPCTMWKTYDYOZ-SNVBAGLBSA-N 279.299 2.318 0 1 CEAF Cc1ccc(CCc2nc3cc(N)c(N)cc3[nH]2)cc1N 587250991 VSLCEALHDIOQMJ-UHFFFAOYSA-N 281.363 2.403 0 1 CEAF COC1([C@H]2CC(=O)c3cc(C)cc(N)c3O2)CCOCC1 587414513 VRUPTXQBBSGJAX-CQSZACIVSA-N 291.347 2.107 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@H]3OCCC[C@H]31)O2 587406339 BLOQEVXNAIDQQL-DJSGYFEHSA-N 273.332 2.480 0 1 CEAF Oc1nncc2nc([C@@H]3C[C@]34CCc3ccccc34)[nH]c12 586886792 GSTNTXZQZVXTRT-ZBEGNZNMSA-N 278.315 2.430 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCO[C@@H](C)C1)O2 587410235 WKUBYILZMIUICV-BONVTDFDSA-N 261.321 2.480 0 1 CEAF CCOc1ccc(C(=O)Nc2ccc(C(=N)N)cc2)c(O)c1 13444411 YHYNIDAEDBAPOV-UHFFFAOYSA-N 299.330 2.327 0 1 CEAF c1ccc(Cn2cnc3c(N4CCCC4)ncnc32)cc1 13554600 FEURUPDYPGNAMW-UHFFFAOYSA-N 279.347 2.475 0 1 CEAF Cc1c(O)ccc2c1O[C@H](c1ccc(O)cc1)[C@H](O)C2 14814844 DJBYVXLAIRAFTK-GDBMZVCRSA-N 272.300 2.443 0 1 CEAF C1[C@H]2[C@H]3C[C@@H]4[C@@H]2[C@H]2[C@H]1[C@@H]3[C@H](NCC13C5C6C7C5C1C7C63)[C@H]42 169300479 CHZUEGVOEFMIJH-YRDBRHJSSA-N 277.411 2.090 0 1 CEAF Cc1nn(CC(=O)NC2CC2)c2nc3ccccc3c(C)c12 1857628246 DIZDMHPGAIBPFQ-UHFFFAOYSA-N 294.358 2.480 0 1 CEAF CCOC(=O)CCC(=O)NCc1ccc2[nH]c(C)cc2c1 4138000 LWQIMTNBVAPWKN-UHFFFAOYSA-N 288.347 2.436 0 3 CEAF O=c1ccccc([C@H]2OCCc3ccccc32)c1O 29415465 RHEMDKGBPWEKLS-INIZCTEOSA-N 254.285 2.415 0 1 CEAF Cc1nc(N(C=O)Cc2ccccc2)nc(C(F)(F)F)n1 103290398 MWVWISORNPKVBN-UHFFFAOYSA-N 296.252 2.362 0 1 CEAF COC(=O)[C@H]1[C@@H](c2cccs2)C[C@H]2CC[C@H]1N2C 100651694 OMCHIARCKMEFQQ-UZWSLXQKSA-N 265.378 2.487 0 1 CEAF CC(C)(C)COc1ccc(-c2cc(=O)[nH]c(N)n2)cc1 103254714 CBULDJGSJJMBFT-UHFFFAOYSA-N 273.336 2.444 0 1 CEAF Cn1c(-c2cccc3ccccc23)nnc1S(C)(=O)=O 28760338 RCVYAAMLAUSIML-UHFFFAOYSA-N 287.344 2.039 0 1 CEAF C[C@@H](c1ccc(C(F)(F)F)nc1)[S@](C)(=O)=NC(N)=O 103197857 YLQFVPNHUKREEW-PVDFSEMESA-N 295.286 2.338 0 1 CEAF CC(C)[C@@H]1CC[C@@]2(C)C(CO)=C[C@H]1[C@@H]2COC=O 2356444916 NXQHLEKPBJWPSZ-XGUBFFRZSA-N 252.354 2.396 0 1 CEAF CC[C@@H](NC(C)C)[C@H](O)c1cc(O)cc2c1CCC(=O)N2 27658059 MSTSZSGSSQSBKK-CZUORRHYSA-N 292.379 2.087 0 1 CEAF C[C@@H]1Cc2oc3cccc(O)c3c(=O)c2[C@@H](C)[C@@H]1O 2356539765 ZKZJGALMTQUKFG-WFEFGEHDSA-N 260.289 2.155 0 1 CEAF COc1cc(O)c2c(c1)-c1oc(C)cc1[C@@](C)(O)C2=O 2356695807 XLFSZABUFXTZTF-OAHLLOKOSA-N 274.272 2.373 0 1 CEAF CC1=CC[C@H](C(C)=C[C@H](O)[C@@H](O)C(C)(C)O)CC1 2356781109 AKKKUKIATLHYKF-MELADBBJSA-N 254.370 2.172 0 1 CEAF CON1c2ccccc2[C@@]2(CN=C(SC)S2)[C@H]1O 34125584 YMIMEAOCSJOCSI-PWSUYJOCSA-N 282.390 2.048 0 1 CEAF endogenous,in-man O=C(O)c1cn2c(=O)c3cc(C4CC4)ccc3nc2s1 40828192 KYRHAIWDVLYSIW-UHFFFAOYSA-N 286.312 2.485 0 1 CEAF CNC(=O)Nc1nc2cccc(-c3ccc(OC)cc3)n2n1 299823757 UHXSMSKRCHMAHL-UHFFFAOYSA-N 297.318 2.156 0 1 CEAF COc1cc2c3c(c1)OC1(C[C@H](C)N[C@@H](C)C1)[C@@H](C2)C3=O 587438260 DOFDLIMZRFLEFJ-KWBADKCTSA-N 287.359 2.342 0 1 CEAF Oc1cccc([C@@H](O)c2nc3c(Cl)ccnc3[nH]2)c1 586888760 CQFIVNCOIKHQMU-LLVKDONJSA-N 275.695 2.399 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccnc(C)n1)O2 587393482 HNMLHELKNPQOLR-AWEZNQCLSA-N 269.304 2.382 0 1 CEAF CCOC(=O)c1ccc2nc([C@H](N)[C@@H](C)F)[nH]c2c1 587126058 VKHDQZIRIRPBSM-RDDDGLTNSA-N 265.288 2.097 0 1 CEAF Cc1nccc2[nH]c(-c3ccc(CC(=O)O)c(N)c3)nc12 587249003 FADOJOGTBBQEAW-UHFFFAOYSA-N 282.303 2.143 0 1 CEAF CCOC(=O)[C@@H]1C[C@@H]1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587400558 QVZCYYKKULAOIF-IMSIIYSGSA-N 289.331 2.110 0 1 CEAF CCOC(=O)C(=O)[C@H]1CCc2c1nc1cccc3c1c2CC3 587211085 BTYIXSCBIBDUOP-ZDUSSCGKSA-N 295.338 2.495 0 1 CEAF COC(=O)c1c(-c2cnn(C)c2)[nH]c2cc(F)ccc12 587636250 TZEWKPMADZCYBW-UHFFFAOYSA-N 273.267 2.494 0 1 CEAF CC(C)[C@@]1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 13559302 FDDMHKFXNLKISO-ZDUSSCGKSA-N 279.775 2.162 0 1 CEAF CC[C@H](C)[C@H]1COCCS(=O)(=O)N1Cc1ccccc1 15933987 KBJQTCSRRSORNO-DZGCQCFKSA-N 297.420 2.263 0 3 CEAF COc1ccc(-c2ccc(C(=O)n3cncn3)o2)cc1 200034718 HCRRLDQTRZEOHN-UHFFFAOYSA-N 269.260 2.235 0 1 CEAF N[C@]1(Cc2ccccc2)CCCc2[nH]c(=O)ccc21 3778583 GVPVCSJUJQHDFL-INIZCTEOSA-N 254.333 2.108 0 1 CEAF Cc1ccc(NCN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 107746 VWJPNUBIMLXYKY-IKARSPCKSA-N 282.343 2.172 0 1 CEAF CN1CCN(C(=O)c2cc3ccc4cccnc4c3[nH]2)CC1 20575388 IDXKTRRBWCQDGX-UHFFFAOYSA-N 294.358 2.104 0 1 CEAF C[C@@H]1CC[C@]2(O)N3CCC[C@H]4C(=O)C[C@H]1[C@]42CCC3 2356578128 GHPFLVINFUQOIT-HDNYOTOHSA-N 263.381 2.186 0 1 CEAF Cc1coc2c1C(=O)C[C@](C)(O)CC[C@@H](O)[C@H](C)C2 2356647634 DAOVGZXAKRHXGO-XDMRBOTDSA-N 266.337 2.245 0 1 CEAF C[C@@H]1CC(=O)[C@]23CCCNCCC[C@@H]2C(=O)C[C@@H]3C1 2356652610 JRLFFKWUEPCMGW-JFILPPLUSA-N 263.381 2.341 0 1 CEAF CC(C)N1CCC[C@@H](c2nc3c(C(N)=O)cccc3[nH]2)C1 40845965 UDHZVJBDANRMIH-LLVKDONJSA-N 286.379 2.250 0 1 CEAF CCc1ccc2nc(/C=C/S(C)(=O)=O)[nH]c2c1 586924611 CYIOTVGCYDUFBC-VOTSOKGWSA-N 250.323 2.141 0 1 CEAF COc1c(F)cc(-c2nc3ncc[nH]c-3n2)cc1F 587134973 YOZDGCCFKSTKND-UHFFFAOYSA-N 262.219 2.258 0 1 CEAF CC(C)c1nn(C)c2c1[C@H](c1cnc3[nH]cncc1-3)NCC2 962919008 OMLPTPXXUAXVNO-HNNXBMFYSA-N 296.378 2.002 0 1 CEAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(C)[C@@H](N)C(C)C 963609438 NJAUTMOWFURBEB-GOPGUHFVSA-N 292.423 2.437 0 1 CEAF CN(C)C(=O)c1ccc2c(c1)[C@@]1(CC[C@H]3C[C@H]31)NCC2 962924964 PFNGUJJNZRKOGG-XGWLTEMNSA-N 270.376 2.159 0 1 CEAF COc1ccc2c(c1)O[C@H](c1ccc(O)cc1)[C@@H](O)C2 14806047 XPHACJZIOXWENC-GOEBONIOSA-N 272.300 2.438 0 1 CEAF biogenic,in-vitro OC[C@H](/C=C/c1ccc(O)cc1)[C@H](O)c1ccc(O)cc1 14886754 ZCEJMYRSDSVCRY-HDGYGEJMSA-N 286.327 2.453 0 1 CEAF COC(c1ccccc1)(c1ccccc1)[C@H](O)CN(C)C 169314860 WXMOLELGNYMJSR-QGZVFWFLSA-N 285.387 2.499 0 1 CEAF CC(=O)Nc1ccc2nc(O)n(C3CCCC3)c(=O)c2c1 1857567832 MLBCSKDMTWDIGF-UHFFFAOYSA-N 287.319 2.176 0 1 CEAF N#CN1CC[C@@H](CC(=O)Nc2ccc(C(F)(F)F)nc2)C1 1857580351 QHFDHQFPHQDHPC-VIFPVBQESA-N 298.268 2.232 0 1 CEAF C[C@@H]1CNC[C@H]2c3cccc(C(F)(F)F)c3C(=O)N12 28604276 MNIPSARJNABKIZ-XCBNKYQSSA-N 270.254 2.194 0 1 CEAF N=C(N)c1ccc(-c2cc3cc(C(=N)N)ccc3[nH]2)cc1 27878421 JUOBNLRIOAUTBJ-UHFFFAOYSA-N 277.331 2.403 0 1 CEAF COC1=CC=C2[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@@H]1O5 100579991 ZKLXUUYLEHCAMF-RZAIGCCYSA-N 297.354 2.122 0 1 CEAF endogenous,in-man CN1[C@H]2CC[C@@H]1C[C@]1(CC(Br)=NO1)C2 103040814 NBMORZIZWLLCSH-DIYOJNKTSA-N 259.147 2.111 0 1 CEAF CCOC(=O)[C@]1(C)CCN1C(=O)CSc1ccccc1 61927082 DSGCSTITSHPOKP-HNNXBMFYSA-N 293.388 2.333 0 3 CEAF CC(=O)[C@@]1(O)CCC(C)(C)[C@@]12CC=C(CO)CC2 2356750813 GBWWGMITFQSFTI-GJZGRUSLSA-N 252.354 2.216 0 1 CEAF CC(C=CC1CC1)=C[C@@H]1[C@H](O)[C@](C)(O)[C@H]2C=CC=CN12 2356813838 BVAVUCXYMTZULA-WCXIOVBPSA-N 273.376 2.147 0 1 CEAF Cc1cc2[nH]c(S(=O)(=O)CC(F)(F)F)nc2cc1F 27851571 GZICNHOUJVNDIY-UHFFFAOYSA-N 296.245 2.346 0 1 CEAF Cc1cccnc1C1=NO[C@H](Cc2ccccc2)C(=O)N1C 61903941 MJNLRPHCEXIFOD-CQSZACIVSA-N 295.342 2.152 0 3 CEAF CCOCc1ncn2c3ccc(Cl)cc3c(=O)n(C)c12 40862642 FYBWPCCAELGEHR-UHFFFAOYSA-N 291.738 2.376 0 1 CEAF CCc1cc(O)nc2nc(C(=O)c3ccccc3)cn12 44460255 VHONGMGMJIQAAN-UHFFFAOYSA-N 267.288 2.228 0 1 CEAF in-vitro COc1ccccc1Oc1cncc(NCCCCO)n1 82068689 GYGHYTMLQOEEKH-UHFFFAOYSA-N 289.335 2.462 0 1 CEAF C[Si](C)(C)[Si](C)(C)CCNC(=O)OC[C@H]1CO1 196949884 RMYUPIFLALKWOD-SNVBAGLBSA-N 275.497 2.236 0 1 CEAF in-vitro COC(=O)N1CCN=C1SCC(=O)c1ccccc1 146323048 MQYWNRYTKSTYMJ-UHFFFAOYSA-N 278.333 2.041 0 1 CEAF CCN1C(=O)CC[C@H]1C(=O)NCc1cccc(Cl)c1C 95565348 ZMMMMFKUDBCZCG-ZDUSSCGKSA-N 294.782 2.276 0 1 CEAF COc1ccc2ncnc(Nc3ccn(C)n3)c2c1 95921435 BXVGMIRCZUTGFD-UHFFFAOYSA-N 255.281 2.116 0 1 CEAF in-vitro C[C@@]1(C(=O)O)CC(=O)c2ccc3c(c2O1)CCCC3 587529329 NVPQKCAWBINHTP-HNNXBMFYSA-N 260.289 2.374 0 1 CEAF Oc1nc(O)c2ccc(-c3ccc(S)cc3)nc2n1 587562750 JTUXEKYAIKNRKM-UHFFFAOYSA-N 271.301 2.392 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1nc3ccccn3n1)O2 587395259 PEVMXNBZUVWFNK-CYBMUJFWSA-N 294.314 2.326 0 1 CEAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)CCO 587870143 AFNYHHSDLVUVRE-UHFFFAOYSA-N 278.283 2.111 0 1 CEAF NC1CCC(c2nc3ccc(C(=O)O)cc3[nH]2)CC1 587256920 VEQGWCKVRPWRDJ-UHFFFAOYSA-N 259.309 2.246 0 1 CEAF O=C1CSc2ccc(-c3nc4cncnc4[nH]3)cc2N1 587043237 JPXCOIGPSPBMDA-UHFFFAOYSA-N 283.316 2.064 0 1 CEAF O=C1CC[C@]2(C1)N[C@H](C(=O)C(F)(F)F)Cc1ccccc12 962728290 DSWXSOBUPBGKHM-GXTWGEPZSA-N 297.276 2.281 0 1 CEAF CC1(C)CN(CCOc2ccc(F)cc2)C(=O)N1 1772612335 FIRALCUJKLAKMZ-UHFFFAOYSA-N 252.289 2.008 0 1 CEAF CC1=NNC(=O)[C@@H]2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CC[C@@H]12 5539466 FAZUSOGHZUUPDW-OGWUOIQBSA-N 290.407 2.322 0 1 CEAF NC(=O)c1cccc2[nH]c(-c3ccccc3F)nc12 13834559 GBUMYZNGZUOLIR-UHFFFAOYSA-N 255.252 2.468 0 1 CEAF CNC(=O)[C@@H]1CN(C)CC[C@H]1c1ccc(Cl)cc1 13862753 ABJWYMYTLWBPQC-QWHCGFSZSA-N 266.772 2.121 0 1 CEAF O=C(NO)c1ccc(Cn2cnc3ccccc32)cc1 206264160 HXYRSRZJXBPNLE-UHFFFAOYSA-N 267.288 2.204 0 1 CEAF CCCN1CCC[C@H]1c1nc2ccc(F)c(C(N)=O)c2[nH]1 1857588524 HKCOTQPRNURDQA-NSHDSACASA-N 290.342 2.348 0 1 CEAF O=C(O)c1ccnc(-c2cn(Cc3ccccn3)cn2)c1 225940501 UTPBRCSMWYKMEF-UHFFFAOYSA-N 280.287 2.087 0 1 CEAF CCCCOc1ccc([C@@H](CC(=O)NC)C(=O)O)cc1 3155514 FIMCZBWYIVJRCZ-CYBMUJFWSA-N 279.336 2.170 0 3 CEAF CCCCN1C(=O)CCc2cc(-n3cnnc3)ccc21 103244165 GDCAOLFCUZZILI-UHFFFAOYSA-N 270.336 2.347 0 1 CEAF CCOC(=O)/C=C/c1coc2cc(O)ccc2c1=O 28821042 QBGAOQJAUMFQLN-ZZXKWVIFSA-N 260.245 2.075 0 1 CEAF CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@H]1CN(C)C 29127900 NMRSWXVEITZBIQ-RDJZCZTQSA-N 274.408 2.374 0 1 CEAF in-vivo CCCCC[C@@H](O)[C@H](O)C=Cc1cccc(O)c1CO 2356706254 ZQGQKWYEVZVDOY-HZPDHXFCSA-N 280.364 2.200 0 1 CEAF CCCN1CCO[C@H]2c3cc4c(cc3OC[C@H]21)CCO4 27997661 ZLSIXWCLVGKULN-CJNGLKHVSA-N 275.348 2.166 0 1 CEAF C[C@H]1C[C@H](O)[C@]23[C@H](C)C(C(=O)O)=C[C@@]2(C)CC[C@H]13 40980463 GRJIJCAVEARKHZ-PTHUINEESA-N 250.338 2.451 0 1 CEAF C[C@H](O)Cc1nsc(Nc2ccc([C@@H](C)O)cc2)n1 82051796 YPMRREXZOHDZPH-DTWKUNHWSA-N 279.365 2.258 0 1 CEAF C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCOCC1 96270815 VGEYVZCUTRKVTN-SECBINFHSA-N 286.335 2.317 0 1 CEAF COC(=O)Cn1nc(-c2cscn2)c2ccccc21 95755705 TYFDIHJQCYBMLK-UHFFFAOYSA-N 273.317 2.333 0 1 CEAF Oc1ccc(O)n1-c1cnc(Cc2ccc(F)cc2)nc1 587944986 CQSNWFVNSSUXEJ-UHFFFAOYSA-N 285.278 2.408 0 1 CEAF COc1ccc2nc(C[S@](=O)CC3CC3)[nH]c2c1 586958510 HSQSCPBONBFFRA-GOSISDBHSA-N 264.350 2.230 0 1 CEAF CCNC(=O)CCc1nc2ccc(Br)cc2[nH]1 587229685 BIRKCUSVHIDIKB-UHFFFAOYSA-N 296.168 2.394 0 1 CEAF COc1cc2c3c(c1)O[C@@H]([C@@H]1CCCOC1)[C@@H](C2)C3=O 587454636 VECQYLPXJAMOLD-ABYOOWDOSA-N 274.316 2.238 0 1 CEAF Cc1oc2c(c1-c1nc3cnnc(O)c3[nH]1)C(=O)CCC2 586903801 NSOLEELLFAZZOU-UHFFFAOYSA-N 284.275 2.146 0 1 CEAF Nc1ncnc2[nH]c(CCCCc3cccc(O)c3)nc12 586896456 RDZGSZASJHIRAX-UHFFFAOYSA-N 283.335 2.206 0 1 CEAF C[C@H](Oc1ccc(F)cc1)c1nc2c(O)ncnc2[nH]1 587169062 RMWXRPGZSQUSAI-ZETCQYMHSA-N 274.255 2.338 0 1 CEAF COc1cc2c3c(c1)OC(CF)(CF)[C@@H](C2)C3=O 587423428 JLJLXEUMLYTRHH-VIFPVBQESA-N 254.232 2.120 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(C)[nH]n1)O2 587395982 HRYJBTWVJJKCHY-ZDUSSCGKSA-N 257.293 2.315 0 1 CEAF c1coc(CNc2ncnc3c2ncn3[C@@H]2CCCO2)c1 118792095 JOYIPGMQUYRXNO-NSHDSACASA-N 285.307 2.340 0 1 CEAF Cc1cccc2oc3c(c(=O)c12)C[C@H](O)C(C)(C)O3 5955780 YZOIJOQBCKWHFJ-NSHDSACASA-N 260.289 2.176 0 1 CEAF c1ccc(-c2cnc(NCCN3CCCCC3)nn2)cc1 13794276 CCJPALCJYXDTTD-UHFFFAOYSA-N 283.379 2.436 0 1 CEAF C[C@@]1(O)OC(=O)C2=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H](O)CC[C@@H]12 17260043 VPLCSAFVXNMYMZ-PBUDFQLVSA-N 292.375 2.146 0 1 CEAF CN(C=Cc1ccccc1)C(=O)[C@H](O)[C@@H](O)c1ccccc1 2356408598 KMMGNCUVKOHPKA-DLBZAZTESA-N 297.354 2.210 0 1 CEAF Cc1ccc2c(c1)NC[C@@H](C(=O)NCc1ccco1)O2 3048145 UNZHDGMXHHMUDY-AWEZNQCLSA-N 272.304 2.077 0 1 CEAF CN(C)c1ccc(-c2cc(-n3ccnc3)ncn2)cc1 4239484 DTGKGWCCDRVEJM-UHFFFAOYSA-N 265.320 2.395 0 1 CEAF Cc1cnc(CNc2ncncc2-c2cccnc2)cn1 4258386 GZNUWHWVZRLZLC-UHFFFAOYSA-N 278.319 2.249 0 1 CEAF Cc1cc(C(=O)Nc2nnc(-c3cc(C)oc3C)o2)on1 56907313 OWJVFCFATNADAS-UHFFFAOYSA-N 288.263 2.495 0 1 CEAF CC(=O)N1CCN2Cc3ccccc3-n3cccc3[C@@H]2C1 27521636 OWRYBWKQSCBURD-KRWDZBQOSA-N 281.359 2.196 0 1 CEAF O=C1CCC(CCc2ccc(-n3ccnc3)cc2)=NN1 27099513 OMUDRHZPEVMHIE-UHFFFAOYSA-N 268.320 2.071 0 1 CEAF Cc1[nH]cnc1Cn1cccc(-c2ccoc2)c1=O 26972225 CSZBKTWKJLFMPO-UHFFFAOYSA-N 255.277 2.188 0 1 CEAF CC(=CCC(=O)O)CC=CC[C@H](C)[C@H](O)CC(=O)O 2356597464 IJESKJBEGUUTIB-NWDGAFQWSA-N 270.325 2.216 0 1 CEAF CC=CC=CC=C(C)[C@@H]1OC[C@H](C)[C@@H](OC)[C@@H]1O 2356722685 NJHBZNNZXUXYMD-XQLPTFJDSA-N 252.354 2.476 0 1 CEAF NC(=O)c1c2n(c3c(-c4ccccc4)ncnc13)CCC2 33892462 RAEKXQFUMXIJTQ-UHFFFAOYSA-N 278.315 2.143 0 1 CEAF O[C@]12c3ccccc3[C@@H]1CCCC[C@@H]2N1CCOCC1 31851951 XNHVAOFTRMYYNB-YESZJQIVSA-N 273.376 2.246 0 1 CEAF CCOc1nn(Cc2ccc(O)cc2)cc1CCC(=O)O 299854246 WPLGCUSQVAOKNJ-UHFFFAOYSA-N 290.319 2.053 0 1 CEAF CC(C)Oc1ccc2nc([C@@H]3CSCC(=O)N3)[nH]c2c1 587043364 KZQLMOQQCLKSHJ-LBPRGKRZSA-N 291.376 2.254 0 1 CEAF COc1ccsc1-c1ccc2c(O)nc(O)nc2n1 587562950 NUDZKLNYAYIBHQ-UHFFFAOYSA-N 275.289 2.173 0 1 CEAF N[C@H](c1nc2cnc(Cl)[nH]c-2n1)c1ccc(F)cc1F 587148875 BCYFWORCLITWKV-VIFPVBQESA-N 295.680 2.284 0 1 CEAF CCS(=O)(=O)c1ccccc1-c1nc2cnccc2[nH]1 586923128 YZDHYJYNGJJCDF-UHFFFAOYSA-N 287.344 2.419 0 1 CEAF Cc1c(Cl)ccc([C@@]2(C)NC(=O)NC2=O)c1Cl 169317141 ICTLHTXLQDJNLB-LLVKDONJSA-N 273.119 2.356 0 1 CEAF Cn1c(=O)n(-c2nc3ccccc3[nH]2)c2ccccc21 1772655812 KXNVEBAXBNUVTA-UHFFFAOYSA-N 264.288 2.206 0 1 CEAF c1ccc(CN(Cc2ccccn2)Cn2cccn2)nc1 12943136 YPYQXDWFEISAQV-UHFFFAOYSA-N 279.347 2.333 0 1 CEAF CC(/C=C/[C@@]1(O)C(C)(C)CCC[C@@]1(C)O)=C\C(=O)O 13308490 JJYFOQHXDGGLPW-PEMDADCSSA-N 268.353 2.266 0 1 CEAF COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\c1nccs1 169313988 UBKBUNHUOYOTFP-MVEMHOHNSA-N 290.388 2.182 0 1 CEAF Nc1nc(Sc2ccccc2)c2ccnc(O)c2n1 169327235 UYJLCCALJCUPBC-UHFFFAOYSA-N 270.317 2.464 0 1 CEAF COc1ccc([C@@H](C(=O)O)N2Cc3ccccc3C2=O)cc1 6769833 GQUPAFOGFIYASE-HNNXBMFYSA-N 297.310 2.477 0 1 CEAF NCCCOc1c(Cl)cc(CCN)cc1Cl 27896300 QPUQPZNWZXHDRV-UHFFFAOYSA-N 263.168 2.222 0 1 CEAF Clc1nc(NC2CC2)c2ncn(CC3CC3)c2n1 26958346 BDKDHLOOVYBIFV-UHFFFAOYSA-N 263.732 2.464 0 1 CEAF CNc1ccc2ncc(-c3cccc(C(=O)N(C)C)c3)n2n1 61896025 XVAIOXNKXFUHRZ-UHFFFAOYSA-N 295.346 2.140 0 3 CEAF O=c1c2c(n3c(c1-c1ccccc1)NCC3)CCC2 138332821 XWCUNBYEQMGPHH-UHFFFAOYSA-N 252.317 2.430 0 1 CEAF O=C(Cc1cccc(O)c1C(=O)O)c1ccc(O)cc1 72112702 YIGHIFUVVSYMFG-UHFFFAOYSA-N 272.256 2.221 0 1 CEAF in-vitro CCCC(=O)c1c(O)cc(OC/C=C(\C)CO)cc1O 238748713 CNXHOIQCLATESF-BJMVGYQFSA-N 280.320 2.398 0 1 CEAF CC1=C2CC[C@@](C)(O)[C@@H]2C[C@@H]2[C@H](C)C(=O)O[C@@H]2C1 238748056 YGFLVENFUDLBMX-QUQNROOTSA-N 250.338 2.435 0 1 CEAF CC(C)[C@H]1[C@@H]2C[C@@H](C)[C@H]3CC(=O)[C@@](C)(O)[C@H](O2)[C@@H]13 238769823 SOJVGLKHHNHQNW-BFEWEUNJSA-N 252.354 2.022 0 1 CEAF CC(=O)c1ccccc1OCc1ccc2no[n+]([O-])c2c1 299826194 FZMFFFDGWGCNGO-UHFFFAOYSA-N 284.271 2.243 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@H]1CCOC1)O2 587411415 IXODEZYZUHXEOU-ZUZCIYMTSA-N 261.321 2.338 0 1 CEAF N[C@@H](c1nc2ccc(OC(F)(F)F)cc2[nH]1)C1COC1 587256081 YCLPYXLPLVOYDQ-SNVBAGLBSA-N 287.241 2.108 0 1 CEAF Nc1cccc(C(=O)O)c1-c1nc2cc3c(cc2[nH]1)OCO3 587251046 WXRUZUBJHUAVDJ-UHFFFAOYSA-N 297.270 2.239 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(Cc1cnn(C)c1)[C@@H](C2)C3=O 587433209 WLXPQKSDCJDBRR-GUYCJALGSA-N 298.342 2.178 0 1 CEAF Cc1cc2nc([C@@H]3CSCC(=O)N3)[nH]c2cc1C 587044556 YPHGYUUFXRBZAF-NSHDSACASA-N 261.350 2.084 0 1 CEAF C[C@@H]1NC(=O)c2ccccc2-n2c1nc1ccccc1c2=O 13397502 QMACPZZZSHLKJM-JTQLQIEISA-N 291.310 2.190 0 1 CEAF C[C@H]1CCC[C@@H](NC(=O)CSc2cccc[n+]2[O-])[C@@H]1C 4825622 WUJVLKHZNYYNTN-YNEHKIRRSA-N 294.420 2.353 0 1 CEAF O=C1OCCN=C1/C=C(\O)c1ccc(Cl)cc1 101583978 PTIKQSWGSHFQSO-XFFZJAGNSA-N 251.669 2.237 0 1 CEAF Cn1nc(-c2ccc3cc[nH]c3c2)c2c(N)ncnc21 64479811 RUQMPILTACLXOK-UHFFFAOYSA-N 264.292 2.094 0 1 CEAF CCN(CC)CCN(C)C(=O)c1cc(Cl)c(N)cc1O 29321971 QBAICVWPQKDBRR-UHFFFAOYSA-N 299.802 2.042 0 1 CEAF C[C@]12C=C[C@@H]3C[C@H](CO)CC[C@H]3[C@@]1(C)C(=O)CCO2 2356578933 KWZDAZLEQWOPGV-UVQHHTHUSA-N 264.365 2.335 0 1 CEAF O=C(O)[C@@H]1C[C@H](Oc2ccc3ccccc3c2)CN1 39315874 JQDLSIZIZWQGDT-KBPBESRZSA-N 257.289 2.034 0 1 CEAF Cc1cc(NCc2ccc3[nH]c(O)nc3c2)nc(N(C)C)n1 32541449 FQDFMDLFXPFHNF-UHFFFAOYSA-N 298.350 2.045 0 1 CEAF CC1=C2C[C@@]3(C)[C@@H](CC[C@@H](O)[C@H]3C)C[C@H]2OC1=O 85848287 CIYRSZQQVYGESH-PFZXPDKNSA-N 250.338 2.435 0 1 CEAF in-man CCOC(=O)c1cnc2c(cnn2CC)c1N1CCCC1 40895494 QGABASIWTCMUEO-UHFFFAOYSA-N 288.351 2.228 0 1 CEAF COc1cc2c(CCN(C)C)c[nH]c2c(OC)c1OC 40465096 KTJHYSBPLLQBMF-UHFFFAOYSA-N 278.352 2.298 0 1 CEAF COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCNC2)c1 96273370 MVQIWKVEEIZQLL-WWGRRREGSA-N 276.380 2.210 0 1 CEAF Cc1ccc2nc(C)c(C(=O)NCc3ccccc3)n2n1 299838552 NCNVLTJMPMNTFJ-UHFFFAOYSA-N 280.331 2.276 0 1 CEAF COC(=O)Nc1ccc(-c2nc3ccnc(OC)c3[nH]2)cn1 587244815 LEUQPNMSWPBESB-UHFFFAOYSA-N 299.290 2.207 0 1 CEAF COC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3ncc[nH]c-3n2)cc1 587784447 HCYKRGADJFOABL-NEPJUHHUSA-N 294.314 2.248 0 1 CEAF N=C(N)c1ccc2nc(-c3cc(F)c(N)c(F)c3)[nH]c2c1 587135276 XZNRYIBCVNQLJP-UHFFFAOYSA-N 287.273 2.374 0 1 CEAF CN(C)C(=O)c1ccc2nc(CCOCC3CC3)[nH]c2c1 587783225 IXAUCVCZEMFWAQ-UHFFFAOYSA-N 287.363 2.234 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)C[C@@H](c1cccnc1)CC3 587555090 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Nc1ncc(-c2cccc(NC(=O)c3cc[nH]c3)c2)[nH]1 212375943 QBMSNXRAEMASOY-UHFFFAOYSA-N 267.292 2.239 0 1 CEAF CN(C)c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 1911575116 QBIGBCHCJJUSLF-UHFFFAOYSA-N 290.294 2.240 0 1 CEAF O=c1c(=NNc2ccc(Cl)cc2)c(=O)c2ccccc12 49070152 XPZBUWKIELHYIA-UHFFFAOYSA-N 284.702 2.017 0 1 CEAF CN[C@@H](C)c1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1 49113076 PGTMEVUZFLFYQD-NSHDSACASA-N 294.358 2.405 0 1 CEAF Cc1cnc(N2C[C@H](C)O[C@H](C)C2)nc1NCC1CC1 82202905 QSMFDRFQDCOZNH-TXEJJXNPSA-N 276.384 2.221 0 1 CEAF CCC[C@H](C)Nc1nc(N2CCOCC2)ncc1C 82201867 RNAHDZYHGKFLTB-LBPRGKRZSA-N 264.373 2.222 0 1 CEAF C[C@H]1CCCCN1Cn1nc(-c2ccccc2)oc1=O 42966243 ZCLCEGMSFUARNW-LBPRGKRZSA-N 273.336 2.335 0 1 CEAF CCCc1nc2c(NCC3CC3)ncnc2n1CCOC 82185001 HQSAYTUHDDHXRY-UHFFFAOYSA-N 289.383 2.247 0 1 CEAF N=c1cc2nc([C@@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c2c[nH]1 586883944 DYDWKPJOPXPZRE-KXUCPTDWSA-N 268.320 2.009 0 1 CEAF COC(=O)CC[C@H](N)c1nc2ccc3nc(C)ccc3c2[nH]1 587260394 VGWIPHQKWADEAL-NSHDSACASA-N 298.346 2.373 0 1 CEAF C[C@@H](NC(=O)CC(F)(F)F)c1nc2cnccc2[nH]1 587094381 QXTLAUCRZGYSSH-ZCFIWIBFSA-N 272.230 2.088 0 1 CEAF C[C@@H]1C(=O)CC[C@@H]1Cc1nc2cc3c(cc2[nH]1)OCC(=O)N3 587963016 LEABQFLSHNNQSX-DTWKUNHWSA-N 299.330 2.052 0 1 CEAF N=c1nc(O)c2nc(-c3coc4cc(F)ccc34)[nH]c2[nH]1 587173997 FBHFGPQVRXZVIO-UHFFFAOYSA-N 285.238 2.023 0 1 CEAF Oc1nc(O)c2ccc(-c3cc4ccccn4c3)nc2n1 587556438 AVPGBOWYMGYQPE-UHFFFAOYSA-N 278.271 2.356 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)CC[C@H]1C 587406808 VOMRYVJZCUXIQO-RFAUZJTJSA-N 259.305 2.280 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)([C@@H](C)n1cncn1)[C@@H](C2)C3=O 587431149 IREHQNTUBFKXGI-ABYOOWDOSA-N 299.330 2.054 0 1 CEAF C[C@H](Sc1ncccn1)c1nc2cc[nH]c(=N)c2[nH]1 586964178 XLWJLXYVACEVAN-ZETCQYMHSA-N 272.337 2.014 0 1 CEAF CCOC(=O)c1cccn1[C@H]1C(=O)N(C)c2ccccc21 206032467 ROLXNMBDPJLBBC-CQSZACIVSA-N 284.315 2.231 0 3 CEAF O=C(/C=C/c1ccc(O)cc1O)NCc1ccccc1 1857557031 MGJMRLWHTLXASC-VQHVLOKHSA-N 269.300 2.427 0 1 CEAF Cc1ccc(Nc2ccc(N3C[C@@H]4C[C@H](C3)N4)nn2)cc1 1857758822 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40939402 LQJRFLNXYGTEQU-QMMMGPOBSA-N 286.726 2.126 0 1 CEAF Cc1cc(C(=O)CCCCC(=O)O)c(O)cc1O 199622624 WVGFTSOTAZZBDY-UHFFFAOYSA-N 252.266 2.234 0 1 CEAF CC(C)N1CCCC[C@@H](NC(=O)c2ccc(F)cc2)C1=O 199718973 KMFMMXSCJZXWRO-CQSZACIVSA-N 292.354 2.345 0 3 CEAF O=C(O)CCCCCONC(=O)Nc1ccccc1 95597087 COFIWJWLOLPOCP-UHFFFAOYSA-N 266.297 2.385 0 1 CEAF CC[C@@H]1N(C)CCC[C@]12CCC(=O)N2Cc1ccncc1 96063556 YMLYZPJBXUMTSQ-RDJZCZTQSA-N 287.407 2.447 0 1 CEAF CC(C)OC(=O)O[C@H](C)OC(=O)[C@H]1CC[C@H](CN)CC1 299845631 GATZZKJRKLQCRH-IJLUTSLNSA-N 287.356 2.202 0 1 CEAF CC[C@@H](C(=O)Nc1ccc(Cl)cc1)N1C(=O)CCC1=O 653840704 NXMFBTUYXLTJLG-NSHDSACASA-N 294.738 2.206 0 1 CEAF Cc1cc(C)c2c(Cn3cc[n+](C)c3C)cc(=O)oc2c1 653691097 QHSPKEDWIIKOMX-UHFFFAOYSA-N 283.351 2.393 0 1 CEAF O=C(O)c1ccc2nc(COC(F)(F)F)[nH]c2c1 587125208 QXTXJUWBBLXPFM-UHFFFAOYSA-N 260.171 2.298 0 1 CEAF Oc1nc(O)c2ccc(Cc3ccccc3)nc2n1 587562017 XBVBKEJNJRPHFS-UHFFFAOYSA-N 253.261 2.027 0 1 CEAF COc1cc2c3c(c1)O[C@@]1(C[C@H](C)N(C4CC4)C1)[C@@H](C2)C3=O 587438765 QYQQBHUVMFZHOU-MWJQBAMBSA-N 299.370 2.438 0 1 CEAF CCOc1n[nH]c(-c2nc3cnccc3[nH]2)c1Cl 587065749 YGRQLZHALQOWDK-UHFFFAOYSA-N 263.688 2.400 0 1 CEAF COc1cc2nc([C@@H](O)C3CCOCC3)[nH]c2cc1OC 586914224 XKYZDSWLALSGJE-AWEZNQCLSA-N 292.335 2.040 0 1 CEAF Cc1cc2[nH]c([C@H](N)Cc3cscn3)nc2c(C)n1 587029302 NGVXQILKLNYCEN-SNVBAGLBSA-N 273.365 2.274 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCO[C@H](C)C1)O2 587410236 WKUBYILZMIUICV-MEBBXXQBSA-N 261.321 2.480 0 1 CEAF N=c1[nH]ccc2nc(-c3ccc4c(c3)NC(=O)CS4)[nH]c12 587042205 BACYIYWOMJOTTR-UHFFFAOYSA-N 297.343 2.082 0 1 CEAF NC(=O)c1cccc2nc([C@@H]3COc4ccccc4O3)[nH]c12 586919054 XCVPEUQPDCZWCG-ZDUSSCGKSA-N 295.298 2.174 0 1 CEAF CN(C)C[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1 1772651544 ZYXMLQMHNLCJHY-HAQNSBGRSA-N 298.394 2.441 0 1 CEAF O=C(C(=S)N1CCOCC1)c1ccccc1Cl 1772653899 HILCGIQKNIGRSF-UHFFFAOYSA-N 269.753 2.182 0 1 CEAF C[C@H]1C[C@@H]2OC(C)(C)O[C@@H]2[C@H](OC(=O)c2ccccc2)O1 5723475 RJULNRVSUJIZNC-NHULGOKLSA-N 292.331 2.498 0 1 CEAF CCCSc1nsnc1[C@@H]1CN2CC[C@H]1C2 13777617 YTGOXLHANZIGKG-DTWKUNHWSA-N 255.412 2.459 0 1 CEAF Cc1ccc2nc(C[C@@H]3CNCC[C@@H]3CC(=O)O)[nH]c2c1 2356319611 RCNWXOWYBMOMKU-VXGBXAGGSA-N 287.363 2.114 0 1 CEAF Cc1cnc(CNc2ccnc(-c3ccoc3)n2)cn1 4265506 HWENXJZWIPBPSL-UHFFFAOYSA-N 267.292 2.447 0 1 CEAF CC(C)CNC1=C[C@H]2C(C(F)(F)F)=CC(=O)N[C@H]2C=C1 101108620 ZWOKYTPPSINULB-JQWIXIFHSA-N 286.297 2.289 0 1 CEAF COc1cccc([C@]23CCN(C)[C@@H](CC(=O)C2)C3)c1 100732389 RMXPANLFBPCCIX-BBRMVZONSA-N 259.349 2.390 0 1 CEAF COc1cc([S@](C)=O)ccc1-c1cn2ccncc2n1 29342686 CXWQTCGUKRMZOM-HXUWFJFHSA-N 287.344 2.142 0 1 CEAF Cc1nn(C)c2c1C(c1cccc(F)c1)=NCCN2 28021688 KREPKDGXLOZLQK-UHFFFAOYSA-N 258.300 2.131 0 1 CEAF CC(=CC[C@@]12CCN(C)[C@H]1N(C)c1ccccc12)CO 2356519768 ORPXSJHNYUTKGM-IRXDYDNUSA-N 272.392 2.365 0 1 CEAF CC1(C)CC[C@H](O)[C@@]2(C)[C@H]1CC[C@@H]1C(=O)OC[C@H]12 2356605729 OWPKMRIEVNPBGG-NKSTYXRASA-N 252.354 2.373 0 1 CEAF COC(=O)[C@@H](O)[C@H](Oc1ccccc1)c1ccccc1 2356628018 FAZZQEIHRUNSEE-LSDHHAIUSA-N 272.300 2.341 0 1 CEAF COc1ccc(C2=NC(C)(C)C(C)(C)N2O)cc1O 40866563 AKMMQNTVQCRTMG-UHFFFAOYSA-N 264.325 2.409 0 1 CEAF CCCCCn1cc(C(=O)NCC2CC2)c(=O)cc1C 95555933 FGCWEGIGQNAVOU-UHFFFAOYSA-N 276.380 2.487 0 1 CEAF CCCCCNC1=N[S@@](=O)N=C1Nc1ccccc1 253664579 KPWPXRVWBSJVBY-LJQANCHMSA-N 278.381 2.268 0 1 CEAF COc1ccc2c(c1)[C@@]1(C)CCN(C)C[C@@H](C1)[C@H]2O 263591187 LMCITFOGXAUPRN-LYRGGWFBSA-N 261.365 2.342 0 3 CEAF CSc1ccc2nc([C@H](O)C(C)(C)CO)[nH]c2c1 586901115 PGRFOGKTGYRQMD-NSHDSACASA-N 266.366 2.337 0 1 CEAF COc1cc(C)ccc1-c1nc2cc[nH]c(=N)c2[nH]1 587925311 LTNMTRKSSGXWQQ-UHFFFAOYSA-N 254.293 2.354 0 1 CEAF Fc1ccc2c(c1)C[C@@H](c1nc3cnncc3[nH]1)O2 587175340 YIMYRBOUGLDELJ-LBPRGKRZSA-N 256.240 2.168 0 1 CEAF O=C(Cc1ccc(Cl)cc1)c1nc2ncncc2[nH]1 587071264 YVEJYNYSSQCYSK-UHFFFAOYSA-N 272.695 2.432 0 1 CEAF CC(C)(CO)[C@@H](O)c1nc2ccc3ncccc3c2[nH]1 586902069 XCORFTSHIQVRIN-ZDUSSCGKSA-N 271.320 2.163 0 1 CEAF COCC[C@@H]1C[C@H]1c1cncc(N2CCCNCC2)c1 1772571166 FTYHMMVUGBYQCJ-CZUORRHYSA-N 275.396 2.021 0 1 CEAF CNCCN1CCC(Sc2ccccc2)CC1 1772612922 MKHPOZKKYPKPKO-UHFFFAOYSA-N 250.411 2.463 0 1 CEAF COc1ccc2c(c1)/C(=C\C(=O)OC(C)(C)C)C(=O)N2 1772632432 FKPLHLZEMKBXOC-DHZHZOJOSA-N 275.304 2.372 0 1 CEAF NCCc1c[nH]c(=S)n1[C@H]1COc2ccc(F)cc2C1 13681171 ZVNPVFPANOYSGK-GFCCVEGCSA-N 293.367 2.362 0 1 CEAF Cc1onc(C(C)(C)C)c1C(=O)NCC(C)(C)CO 775879 LOIVMANWIHADIS-UHFFFAOYSA-N 268.357 2.029 0 1 CEAF Cc1nnc(SCC(=O)N(C(C)C)C(C)C)nc1C 1346141 KMDKKURPEVIODM-UHFFFAOYSA-N 282.413 2.226 0 3 CEAF COc1ccc([C@H]2C(N)=NC[C@@H]2c2ccccn2)cc1 1622326 GZMPVHIUKPIGNS-UKRRQHHQSA-N 267.332 2.328 0 1 CEAF Oc1ccccc1Nc1nc2ccccc2n2nnnc12 6752115 CEIJMINSYMMDDU-UHFFFAOYSA-N 278.275 2.122 0 1 CEAF aggregator NCc1ccc(-c2cn3c(-c4cn[nH]c4)cnc3cn2)cc1 53282612 HRKWURYEAYZSRP-UHFFFAOYSA-N 290.330 2.245 0 1 CEAF COc1nn(Cc2ccc(CC(C)C)cc2)c(=O)o1 103287188 ZBCQHZORMUAUOD-UHFFFAOYSA-N 262.309 2.092 0 1 CEAF Cc1ccc(NN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1 101629395 UEOCSIDMQYYDQV-BETUJISGSA-N 258.321 2.497 0 1 CEAF C[C@H](C(=O)O)[C@@H]1CC[C@H](C)[C@@]23CCC(=O)[C@]2(C)[C@H]1O3 2356545347 RCBXMIOQASEMIL-SQIKVBQRSA-N 266.337 2.260 0 1 CEAF Cc1cc2c(c(C)c1O)O[C@@H](CCCO)CC2=O 2356571366 PEPCPXXSWRSYKW-JTQLQIEISA-N 250.294 2.115 0 1 CEAF CCCCOc1ccc(CC(=O)N(C)OC)cc1 72141242 OFROYMMIWAMGRG-UHFFFAOYSA-N 251.326 2.428 0 1 CEAF N=C(N)NC(=O)c1ccc2c(c1)C1(CC1)c1ccccc1-2 38247584 UOJOEDMTUPYDGV-UHFFFAOYSA-N 277.327 2.370 0 1 CEAF CCOC(=O)COc1cccc2sc(C(=N)N)cc12 45369109 SWZWOPSAPAUDNP-UHFFFAOYSA-N 278.333 2.127 0 1 CEAF COc1ccccc1-c1ccc2nc(NC(C)=O)nn2c1 84711101 IYJDWSJKZARRTK-UHFFFAOYSA-N 282.303 2.363 0 1 CEAF CCCCN(CCO)CCC(=O)c1cccs1 45356445 XCSURYQHAVXNOQ-UHFFFAOYSA-N 255.383 2.415 0 1 CEAF CC(C)(CO)[C@@H](O)c1nc2cc(Cl)cc(F)c2[nH]1 586900976 LYJHDMZRKRTFFW-JTQLQIEISA-N 272.707 2.407 0 1 CEAF COc1cc2c3c(c1)O[C@](C)(c1cccnc1N)[C@@H](C2)C3=O 587431242 CZDUSNIONCPTJS-YVEFUNNKSA-N 296.326 2.335 0 1 CEAF Nc1ccnc2[nH]c([C@H](O)c3ccccc3Cl)nc12 587059401 PVGZGQKLKYECFB-LLVKDONJSA-N 274.711 2.275 0 1 CEAF C[C@H](F)[C@@H](N)c1nc2cc(Br)ncc2[nH]1 587122546 FHQJBOOYOBMZDN-RNHFCUEFSA-N 273.109 2.078 0 1 CEAF Oc1nc2cc3nc(-c4cncc(F)c4)[nH]c3cc2[nH]1 587176894 JDERMFQVNHYPNT-UHFFFAOYSA-N 269.239 2.346 0 1 CEAF NCc1cccc(-c2nc3cc4c(cc3[nH]2)OCC(=O)N4)c1 587246016 BBKKRMMHUUICHY-UHFFFAOYSA-N 294.314 2.020 0 1 CEAF Cc1ccc(CCc2nc3c(N)ccnc3[nH]2)cc1N 587250210 JZMHMGJTZGMOPS-UHFFFAOYSA-N 267.336 2.216 0 1 CEAF O=NCc1cc(Br)ccc1OCC(=O)O 169687803 KWXZZLFHSHNEHC-UHFFFAOYSA-N 274.070 2.179 0 1 CEAF CC(=O)OCC(=C[C@H]1C=C(CO)CC[C@H]1C(C)C)C(=O)O 2356323400 BTCRLEWCNSALFZ-HIFRSBDPSA-N 296.363 2.161 0 1 CEAF C[C@H]1CCC[C@H](NC(=O)CSc2nccn2C)[C@@H]1C 4005362 YENXFBVWKQCNKA-TUAOUCFPSA-N 281.425 2.453 0 1 CEAF O=C1c2cnccc2[C@]2(c3ccccc3)SCCN12 6582323 YLXZDRBSPULJTF-HNNXBMFYSA-N 268.341 2.485 0 1 CEAF NC(=O)CSC[C@@H]1CNCC[C@H]1c1ccc(Cl)cc1 28463035 ZAVZXAPSKRLFJQ-AAEUAGOBSA-N 298.839 2.252 0 1 CEAF O=C1C(=O)[C@@H](c2ccc(O)cc2)Oc2ccccc21 117578176 LSHUUMGXNLVMLE-OAHLLOKOSA-N 254.241 2.278 0 1 CEAF CC1=C(C(=O)OC(C)C)[C@H](c2ccoc2)NC(=S)N1 103243150 AJNKNVIGXIGFIM-NSHDSACASA-N 280.349 2.024 0 1 CEAF COC(=O)c1cc2c(C)nc(C)c-2cc(C(=O)OC)c1O 101564566 VRGCBZCIMZAZDP-UHFFFAOYSA-N 289.287 2.082 0 1 CEAF Cc1ccccc1[C@@H](c1nccn1C)N1CCN(C)CC1 28246948 XEBIIJGVUIBGNV-INIZCTEOSA-N 284.407 2.065 0 1 CEAF COc1c(O)cc(O)c2c(=O)c3c(oc12)C=C(C)OC3 2356623237 SVFYZPAHVKQWTL-UHFFFAOYSA-N 276.244 2.104 0 1 CEAF CC=C1C[C@H]2CNc3c(OC)cccc3C(=O)N2C1 2356701230 YZASJELCRXLHII-NSHDSACASA-N 258.321 2.282 0 1 CEAF COc1ccc2c(c1)CCc1[nH]n(-c3ccccn3)c(=O)c1-2 73222328 RMHAFSLTSXDFKK-UHFFFAOYSA-N 293.326 2.335 0 1 CEAF Oc1ccc(-c2cn(-c3cccc(O)c3)nn2)cc1 40422587 FSDBVJGNAMSJOK-UHFFFAOYSA-N 253.261 2.346 0 1 CEAF CN(c1ccncc1)c1ccc(C2=NNC(=O)CC2)cc1 40504132 XSSSZXXKWGDVJM-UHFFFAOYSA-N 280.331 2.464 0 1 CEAF CO/C=C(/C(=O)OC)[C@@H](C)[C@@H](O)/C=C/c1ccccc1 85646982 REMSURQDUDTWHG-MIAXAGHPSA-N 276.332 2.400 0 1 CEAF O=[N+]([O-])c1cccc2nn(Cc3ccccc3)nc12 198420027 FWPGXAULUBVFSA-UHFFFAOYSA-N 254.249 2.388 0 1 CEAF Nc1cc2n[nH]c(=O)n2c2cc(-c3ccsc3)ccc12 84632749 JMKRWEORSOHILW-UHFFFAOYSA-N 282.328 2.487 0 1 CEAF C[C@H]1OC[C@H]2[C@@H]3Nc4ccccc4[C@@]34CCN3C[C@@H]1[C@@H]2C[C@H]34 238781617 QPOYXHLTUXFCCU-RLLFADLLSA-N 296.414 2.477 0 1 CEAF Cn1cc(-c2n[nH]c3c2CCC[C@H]3C(N)=O)c2ccccc21 299862140 JGDARICRDANTIR-GFCCVEGCSA-N 294.358 2.474 0 1 CEAF CCCc1c(O)ccc2c1O[C@]1(CCNC[C@H]1F)CC2=O 587472469 RGGRVJPKXLNDME-GDBMZVCRSA-N 293.338 2.380 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC[C@H]3CC[C@H]1N3)O2 587398526 DYQWUZAQASSQPE-QSGSBWRWSA-N 272.348 2.196 0 1 CEAF O=C(Cc1ccc(Cl)cc1)c1nc2ncc[nH]c-2n1 587071145 WWHBYEKWMIZLNP-UHFFFAOYSA-N 272.695 2.383 0 1 CEAF OC1(c2nc3ccc(Cl)cc3[nH]2)CCOCC1 586913543 NEEAFMGZEUKNFQ-UHFFFAOYSA-N 252.701 2.214 0 1 CEAF COc1ccccc1CC(=O)c1nc2c(OC)cncc2[nH]1 587929236 HMZCNEXAJDMROM-UHFFFAOYSA-N 297.314 2.401 0 1 CEAF CSc1ccc2nc(CC3OCCO3)[nH]c2c1 586909460 ZGXQDCWNVRKSHU-UHFFFAOYSA-N 250.323 2.200 0 1 CEAF COc1cccc([C@@H](C)Cc2nc3cnnc(O)c3[nH]2)c1 587930161 HKCWYEPTBRJBIQ-VIFPVBQESA-N 284.319 2.413 0 1 CEAF COc1cccc2nc(C[S@@](=O)CC3CC3)[nH]c12 586958977 KREMYNBWCONVHT-SFHVURJKSA-N 264.350 2.230 0 1 CEAF CCOC(=O)C1=C(OC)OC(=O)C[C@H]1c1ccccc1 1857549933 QVRVZLVSMTXLIG-NSHDSACASA-N 276.288 2.138 0 1 CEAF C/C=C/CCC(=O)c1cc(CO)c(OC)cc1O 14488399 ZIDISXJXSVFYAG-ONEGZZNKSA-N 250.294 2.432 0 1 CEAF Cc1cc(O)c(C(=O)CC(=O)c2ccccc2)c(=O)o1 14676638 KUDHKFYBQLVQNZ-UHFFFAOYSA-N 272.256 2.110 0 1 CEAF CC(C)(O)[C@@H]1C[C@@H]2[C@@](C)(O)CCC[C@@]2(C)C[C@@H]1O 15207949 UBQFGOFOJPKGKP-SQLGEJSKSA-N 256.386 2.086 0 1 CEAF CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC[C@@H](O)CN1CCOCC1 19228771 VWOCGUKYAHXHNT-QAETUUGQSA-N 299.455 2.157 0 1 CEAF CCN(C)C(=O)Oc1cccc2c1[C@@H](CCCN)CN2 169328535 DXZFNOYLHURTSL-NSHDSACASA-N 277.368 2.385 0 1 CEAF Cc1ccc(S(=O)(=O)NCCC/C(O)=C/[N+]#N)cc1 4338269 LUNVJSJCUHSBDJ-LUAWRHEFSA-O 282.345 2.306 0 3 CEAF C[C@]1(C(=O)O)[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)NCc1ccccc1 4195904 WGVKJVVFEYTDBY-CFAJVAMVSA-N 285.343 2.216 0 1 CEAF COc1ccc(-c2noc(C(=O)N(C)C)c2[C@@H](C)O)cc1 2356293088 BSXRACLHMFYEQR-SECBINFHSA-N 290.319 2.105 0 1 CEAF CC(C)C(=O)Nc1nc(N)nc2ccc3[nH]ccc3c12 103297884 ODAJCNMAPLFPFR-UHFFFAOYSA-N 269.308 2.288 0 1 CEAF O=C(O)CN(C(=O)c1ccc(S)cc1)C1CCCC1 26987030 XCLALVOKJAHCDY-UHFFFAOYSA-N 279.361 2.445 0 1 CEAF O=C(O)Cc1cccc2c1Oc1ccccc1S2(=O)=O 27555368 BIDSVPDZOHIPJF-UHFFFAOYSA-N 290.296 2.252 0 1 CEAF COC[C@@H]1C(=O)C[C@@H]2[C@H]3CC[C@H](C(=O)O)[C@@]12CC3(C)C 2356481728 ZSKXGGRFBGTYFO-JXOGKFFTSA-N 280.364 2.365 0 1 CEAF C[C@@H]1C[C@@H]2Cc3nc(O)ccc3[C@@]23CCCN[C@@H]3C1 2356482581 QXDJJHONOKHTAG-MMYVAXCBSA-N 258.365 2.379 0 1 CEAF COc1ccc(S(=O)(=O)c2ccc(N)cc2)c(OC)c1 26405040 DCLCINQACAUIKV-UHFFFAOYSA-N 293.344 2.119 0 1 CEAF O=C(NCCc1ccccc1)c1cc2ccccn2n1 20320409 CTZBCJOSYOWLOE-UHFFFAOYSA-N 265.316 2.307 0 1 CEAF CC(=O)NC1CCCCC(NC(C)=O)CCCC1 3847708 HXMDVGZMAUBCHH-UHFFFAOYSA-N 254.374 2.130 0 1 CEAF biogenic CCc1c(-c2ccc(OC)cc2)[nH]c(=O)c(C(=O)O)c1O 142917342 IHFKUGYQABKJRT-UHFFFAOYSA-N 289.287 2.017 0 1 CEAF Cc1cc(C)c2ccc(=O)n(CCCCN(C)C)c2n1 141441334 BLDTVOQTFSAVNK-UHFFFAOYSA-N 273.380 2.355 0 1 CEAF CCNC(=O)Nc1ccc(C(=O)Nc2ccccc2)cn1 299829479 LAPVTRZGRBGGOD-UHFFFAOYSA-N 284.319 2.475 0 1 CEAF Oc1ccc2c(c1)nc(O)n2-c1nc2ccccc2[nH]1 584905058 YOEAQWYCBDUGQE-UHFFFAOYSA-N 266.260 2.313 0 1 CEAF in-vitro COc1ncc(F)cc1-c1nc2c(C(=O)O)cccc2[nH]1 587175236 ACBGRMCWENYNPN-UHFFFAOYSA-N 287.250 2.471 0 1 CEAF CC[C@H]1OC=C[C@]2(CC(=O)c3cc(C)cc(N)c3O2)C1=O 587414519 VRYDFAIGOJDQQH-CJNGLKHVSA-N 287.315 2.173 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(O)nc1)[C@@H](C2)C3=O 587435997 LOSJKUHRFOUSSY-SJCJKPOMSA-N 297.310 2.459 0 1 CEAF Cc1cnc(Cl)c(-c2ccc3c(O)nc(O)nc3n2)c1 587368717 NRLBLPLPNWDDDO-UHFFFAOYSA-N 288.694 2.460 0 1 CEAF N=C(N)c1ccc2nc(C(F)(F)c3ccccn3)[nH]c2c1 587090001 JXFYGOHCHMNCQX-UHFFFAOYSA-N 287.273 2.382 0 1 CEAF Cc1nnc(NC(=O)CCCOc2ccccc2)o1 1857584272 CORLKCPMXYRWEY-UHFFFAOYSA-N 261.281 2.176 0 1 CEAF Cc1ncc(-c2ccccc2NCC2=NCCN2)o1 13438339 VSSYIFVXYPNECD-UHFFFAOYSA-N 256.309 2.064 0 1 CEAF Cc1cccc(-n2nc(C(N)=O)c3ccc4[nH]ncc4c32)c1 14945810 WTJYXNCBJUYEKS-UHFFFAOYSA-N 291.314 2.309 0 1 CEAF Cc1ccc(SCCN2CC[C@H](O)CCC2=O)cc1 15935337 LRIFZHQFRHMPAP-CYBMUJFWSA-N 279.405 2.461 0 3 CEAF O=C1c2[nH]c3ccccc3c2CN2CC[C@H]1[C@@H](CCO)C2 1857555024 LAJNTYQROFEHKF-RYUDHWBXSA-N 284.359 2.185 0 1 CEAF CC[C@H]1CCCC=C[C@@H]2C[C@H](O)C[C@H]2[C@H](O)C=CC(=O)O1 1857626514 UAXNYZPENRXDKY-LYYZXLFJSA-N 294.391 2.353 0 1 CEAF COc1cc(Cc2cnc(N)nc2N)cc2c(C)ccnc12 10610 PNIDNYHVEDLMSB-UHFFFAOYSA-N 295.346 2.097 0 1 CEAF CN(C(=O)c1ccncc1)c1nnc(-c2ccccn2)s1 1348835 LWJNSXYNRWFDCV-UHFFFAOYSA-N 297.343 2.272 0 3 CEAF CN(C)C1=Nc2ccccc2C(=S)N2CSC[C@H]12 1649446 FIFBKXOSVMXIKZ-LLVKDONJSA-N 277.418 2.342 0 1 CEAF O=C1Nc2ccccc2[C@H]1[C@H]1C(=O)Nc2ccccc21 101943156 OPAOUBVUJBGXML-KBPBESRZSA-N 264.284 2.458 0 1 CEAF NC[C@H]1C[C@@]1(C(=O)N1CCc2ccccc21)c1ccccc1 29047224 GAARSROYUMPZLY-VQIMIIECSA-N 292.382 2.492 0 1 CEAF CC[C@@H](C)C(NC(=O)[C@@H](N)Cc1ccccc1)=C(O)O 69487674 OZCAGYSZBZXJMT-PWSUYJOCSA-N 278.352 2.004 0 1 CEAF endogenous,in-vitro C[C@@H](CC(N)=S)n1nc(-c2ccccc2)ccc1=O 28021107 QWADMLYPOAFZTF-JTQLQIEISA-N 273.361 2.148 0 1 CEAF CC(C)C[C@H](O)[P@](=O)(O)[C@@H](N)Cc1ccccc1 28702350 ZVGVTYGWTRQMOG-CHWSQXEVSA-N 271.297 2.149 0 1 CEAF CN1CC(=O)N(CCCCc2ccccc2)C1=S 27750094 PNVYEKFYIKRGQH-UHFFFAOYSA-N 262.378 2.068 0 1 CEAF Cc1ccc(Cc2ncc3c(n2)CCNCC3)cc1 71341720 DKUNOOHPVPVBLY-UHFFFAOYSA-N 253.349 2.064 0 1 CEAF C=C(C(=O)OC)[C@H](OC(C)=O)c1ccc(F)cc1 34398169 VOKMZEJABNLUSJ-LBPRGKRZSA-N 252.241 2.159 0 1 CEAF Cn1c(=O)[nH]c2cc(C(=O)c3ccccc3)ccc21 40753855 DNJXNOATKONUDW-UHFFFAOYSA-N 252.273 2.098 0 1 CEAF CCCCN(CCO)CCC(=O)c1ccsc1 45368959 UNUOWGBJHISBEM-UHFFFAOYSA-N 255.383 2.415 0 1 CEAF O=c1[nH]ccc2cc(O[C@@H]3CCCNC3)c(Cl)cc12 96923497 RLERAEKWKCREHL-SNVBAGLBSA-N 278.739 2.312 0 1 CEAF c1ccc([C@H]2Cn3ccnc3CN2Cc2ncc[nH]2)cc1 299850778 NYEDSXWWUIBTGO-CQSZACIVSA-N 279.347 2.363 0 1 CEAF Nc1ccnc2nc(-c3cccc(OCC(F)F)n3)[nH]c12 587130237 QFMQLJCJOVEQBD-UHFFFAOYSA-N 291.261 2.246 0 1 CEAF COc1cc2c3c(c1)O[C@]1(C[C@@H]4OCCC[C@H]41)[C@@H](C2)C3=O 587450791 GLAKLBCJOAFMAL-NVNVUAJTSA-N 286.327 2.380 0 1 CEAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C=O 587868978 YZWNCMDWCPMVJP-UHFFFAOYSA-N 271.198 2.011 0 1 CEAF COc1ccc(C=O)cc1-c1nc2nc(Cl)c[nH]c-2n1 587786578 IFAKLSYIXPBZRD-UHFFFAOYSA-N 288.694 2.446 0 1 CEAF CC[C@@H]1OCCC[C@@H]1c1nc2cc(C(=O)OC)ncc2[nH]1 586912434 OQAAHIQITWAUGE-ZANVPECISA-N 289.335 2.417 0 1 CEAF NC1=N/C(=N\c2cccc(Cl)c2)NC2(CCCCC2)N1 95617472 CFHFAKBJGGAZKU-UHFFFAOYSA-N 291.786 2.495 0 1 CEAF C/C(=N/N=C1\NC(=O)CS1)c1ccc(Cl)s1 8656312 YKFKNTUUZVBCMM-XGICHPGQSA-N 273.770 2.345 0 1 CEAF O=C(Cn1cc2c(n1)CCCC2)NCCc1ccccc1 5147074 YVUDQODIBNIVLF-UHFFFAOYSA-N 283.375 2.121 0 3 CEAF C/C1=C/[C@H](O)[C@H]([C@@H](C)CO)CC/C(C)=C/[C@@H](O)C1 169290688 UYYRKGKEJKOKEQ-TWZBHHFBSA-N 254.370 2.029 0 1 CEAF CCN(CC)C(=O)c1ccc2c(c1)NC(=O)C(C)(C)O2 203475121 RSWGAAHDBYJJEM-UHFFFAOYSA-N 276.336 2.278 0 3 CEAF O[C@@H]1CC=C2CCCN3Cc4cc5c(cc4[C@@H]1[C@H]23)OCO5 2356427320 WGHIWDRDGKPXRY-COXVUDFISA-N 285.343 2.168 0 1 CEAF Clc1cc2c(cc1Cl)O[C@H](C1=NCCN1)CO2 27898064 YKARXLHSPKECRO-JTQLQIEISA-N 273.119 2.135 0 1 CEAF Nc1[nH]nc(NCCCO)c1-c1nc2ccccc2s1 114398168 BJXYFCFNVPUUND-UHFFFAOYSA-N 289.364 2.063 0 1 CEAF O=C1NC(=O)[C@H]([S@](=O)c2ccc3ccccc3c2)S1 29219580 FLVMECNYQDKWKY-BUXKBTBVSA-N 291.353 2.257 0 1 CEAF Cn1cnc2c(NCc3ccncc3)nc(Cl)nc21 26650659 CUWYSFWWRWSTEB-UHFFFAOYSA-N 274.715 2.024 0 1 CEAF C[C@@H]1CC[C@H]([C@H](C)CC[C@H](O)C(C)(C)O)[C@H](O)C1 2356374393 UYYKVTZPZVIVIA-KSTCHIGDSA-N 258.402 2.332 0 1 CEAF O=C1N[C@@H](c2cc(Br)co2)Nc2ncccc21 25971778 MBDABSRTMLUISL-JTQLQIEISA-N 294.108 2.291 0 1 CEAF CC(C)[C@]1(O)CC[C@]2(C)[C@H](C1)[C@@](C)(O)CC[C@H]2O 70455226 HZQODNRPUJAVLV-QRTUWBSPSA-N 256.386 2.086 0 1 CEAF biogenic,in-vitro CCN(CC)[C@H](C)c1nc2c(C(N)=O)cccc2[nH]1 40828963 LBTIXOVIJCYPRV-SECBINFHSA-N 260.341 2.065 0 1 CEAF CCOC(=O)/C=C/n1nnc(-c2cccc(Cl)c2)n1 45497180 AICKZRPQDLFSPA-VOTSOKGWSA-N 278.699 2.027 0 1 CEAF 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272.256 2.350 0 1 CEAF COc1cncc2nc(Cc3cc(N)ccc3F)[nH]c12 587142311 UEWBUANUQZXEGH-UHFFFAOYSA-N 272.283 2.279 0 1 CEAF COc1cc2nc(C[C@@H](C)N(C)C)[nH]c2cc1OC 587191133 LBTKTEKPVQPDMU-SECBINFHSA-N 263.341 2.073 0 1 CEAF COC[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587590952 DSOWUPHVQGUQJR-KBPBESRZSA-N 286.283 2.369 0 1 CEAF Nc1ccnc2[nH]c(C3(c4ccccc4O)CC3)nc12 586896920 MBWQHMVEPVVGFT-UHFFFAOYSA-N 266.304 2.326 0 1 CEAF Nc1ccnc2[nH]c([C@@H](N)Cc3ccccc3Cl)nc12 587059499 SHZLTJUEWTZQLY-NSHDSACASA-N 287.754 2.436 0 1 CEAF Cc1ccc([C@H](C)[C@@H](O)c2nc3cnncc3[nH]2)cc1 586886080 DRQARJJWIYMKHT-IINYFYTJSA-N 268.320 2.498 0 1 CEAF COC(=O)c1cccc2nc(C[S@](=O)CC3CC3)[nH]c12 586960180 UOMQYMCOECQRAA-HXUWFJFHSA-N 292.360 2.008 0 1 CEAF CC(C)(C)C(=O)Nc1ccc(-c2nc3cnncc3[nH]2)cn1 587244619 HGELIDCFXPFPSB-UHFFFAOYSA-N 296.334 2.400 0 1 CEAF CC(C)[C@H](N)c1nc2ccnc(Br)c2[nH]1 587258412 AWCLRXCZBIDIIJ-ZETCQYMHSA-N 269.146 2.376 0 1 CEAF CCCc1cc2c(O)nc(O)nc2nc1C(F)(F)F 587368738 OBWOKLOEBDHCTJ-UHFFFAOYSA-N 273.214 2.407 0 1 CEAF Cc1cnc2[nH]c(-c3cccc(NC(N)=O)c3)nc2c1 587241888 KJINQBHYNDUSJT-UHFFFAOYSA-N 267.292 2.424 0 1 CEAF CCn1cncc1-c1c[nH]c2ccc(C(N)=O)cc12 1857569194 RXDHCCKYQJNUFV-UHFFFAOYSA-N 254.293 2.150 0 1 CEAF CC(=O)CCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1 13725749 CZDOWLCKYCPNMU-UHFFFAOYSA-N 285.303 2.152 0 1 CEAF N[C@H](C[C@H](C/C=C/C=C/c1ccccc1)C(=O)O)C(=O)O 13491564 MSHDAYXHEXBHFA-HLGJXWNHSA-N 289.331 2.149 0 1 CEAF CCCN(CCCN)[C@H]1CCc2c(O)cccc2C1 27998587 STZVDNIQZPXBQC-AWEZNQCLSA-N 262.397 2.310 0 1 CEAF COc1cc(O)c2c(=O)c3c(oc2c1)C[C@H](C)[C@H](O)[C@H]3C 2356323583 DBNJRVJZXJABCH-VQLIFVOLSA-N 290.315 2.164 0 1 CEAF CO[C@]1(C)CC[C@H](O)[C@]2(C)C[C@H]3OC(=O)C(C)=C3C[C@@H]12 2356403065 YLICXZNOOXMYME-CNRIWFPOSA-N 280.364 2.204 0 1 CEAF C[C@@H]1CCCC=C[C@@H]2CC(=O)C[C@H]2[C@@H](O)C=CC(=O)O1 2356452939 IKUWMGOXYQGWPC-GBOPCIDUSA-N 278.348 2.171 0 1 CEAF C[C@H]1Nc2cc(N)nc(N)c2N=C1c1ccccc1 6487715 UMTLVJKJSQGHJX-MRVPVSSYSA-N 253.309 2.181 0 1 CEAF Cc1cccc(C(N)=O)c1NC(=O)c1ccc(F)cc1 82283154 ZIYZACPAJLSSLZ-UHFFFAOYSA-N 272.279 2.485 0 1 CEAF O=C1N(c2ccccc2)c2nc[nH]c(=O)c2[C@@H]2CCCN12 96935389 IPMCWXNSDCRCAE-NSHDSACASA-N 282.303 2.179 0 1 CEAF c1[nH]nc2c1CCc1c-2[nH]c2cc3c(cc12)OCCO3 96922098 YOPGZNGRXGFWCA-UHFFFAOYSA-N 267.288 2.428 0 1 CEAF Oc1nc2cc3nc(COC(F)(F)F)[nH]c3cc2[nH]1 587126166 WMVBSGBNKYCSBG-UHFFFAOYSA-N 272.186 2.181 0 1 CEAF CCCc1c(O)ccc2c1O[C@@](C)([C@@H](C)O)CC2=O 587490278 RCVVYELSVOMEKE-RFAUZJTJSA-N 264.321 2.449 0 1 CEAF N=c1cc2nc(/C=C3\OC(=O)c4ccccc43)[nH]c2c[nH]1 586907145 SMTYAMXUCDDDTF-SDQBBNPISA-N 278.271 2.039 0 1 CEAF Cc1nnc(NN)c2nn(-c3ccc(Cl)cc3)c(C)c12 957608708 FBJVZTACQAFKGS-UHFFFAOYSA-N 288.742 2.371 0 1 CEAF CO[C@H]1C=C[C@]23CCN(C)Cc4ccc(O)c(c42)O[C@@H]3C1 15250902 LPCKPBWOSNVCEL-DXCKQFNASA-N 287.359 2.201 0 1 CEAF c1coc(-c2noc(C[C@@H]3CN4CCC3CC4)n2)c1 1857548787 WUUWSJZFVKQACQ-LLVKDONJSA-N 259.309 2.214 0 1 CEAF COc1cccc(/C=C/C(=O)N2CCC=CC2=O)c1OC 1857651452 LMITYVGWHOPMAZ-MDZDMXLPSA-N 287.315 2.032 0 1 CEAF COCCn1c(=O)ccc2cnc(Nc3ccccc3)nc21 13835437 WSYNWKIFVKWJSA-UHFFFAOYSA-N 296.330 2.182 0 1 CEAF CCN(CC)C(=O)Nc1ccnc(-c2ccncc2)n1 27985705 VJJRJOLUUXILGW-UHFFFAOYSA-N 271.324 2.412 0 1 CEAF CC(=O)N1N=C(c2ccc(F)cc2)C[C@@]1(O)C(F)(F)F 108504 ZIEFKMIRTHHAMP-LLVKDONJSA-N 290.216 2.033 0 1 CEAF CC[C@H](O)CNC(=O)c1c(-c2ccc(F)cc2)noc1C 773582 TUMCIBRGTATBHR-LBPRGKRZSA-N 292.310 2.290 0 1 CEAF Cc1ncn(C23C[C@H]4C[C@H](CC([C@H](C)N)(C4)C2)C3)n1 58502008 JZUKYOLBGIDVEH-VLDDKHERSA-N 260.385 2.229 0 1 CEAF COC(=O)[C@H]1[C@H](c2ccccc2)C[C@H]2CC[C@H]1[S@@]2=O 101084628 AUZHDTDROMEYNY-YNORRXCFSA-N 278.373 2.243 0 1 CEAF CN1[C@@H]2CC[C@@H]1CC(NC(=O)c1cc(Cl)ccc1O)C2 100799061 XSXQSGSDNDMRDU-VXGBXAGGSA-N 294.782 2.401 0 1 CEAF Cc1cc(=O)n2nc(COc3cccc(F)c3)sc2n1 66251287 APYCBKQGRVJNGS-UHFFFAOYSA-N 291.307 2.178 0 1 CEAF OC[C@H]1CNCCO[C@@H]1c1ccc(Cl)c(Cl)c1 115735201 DPBWDEASAJPMOL-BXKDBHETSA-N 276.163 2.263 0 1 CEAF Cc1c(O)cc(CCCC[C@H](C)[C@@H](C)O)oc1=O 2356679231 LJJULVAJFMKOPA-GXSJLCMTSA-N 254.326 2.384 0 1 CEAF CC(=CCOc1c(C)c(O)c2c(c1C)COC2=O)C(=O)O 2356720671 GDZQTNCQPLCNHG-UHFFFAOYSA-N 292.287 2.089 0 1 CEAF Clc1ccc(Cc2ncc3c(n2)CCNCC3)cc1 71331664 VPLOPEPZQDRJCE-UHFFFAOYSA-N 273.767 2.409 0 1 CEAF CC(C)(C)NC(=O)c1nc(-c2ccccc2)cnc1N 34187116 BBLAQTWNZYWCBT-UHFFFAOYSA-N 270.336 2.254 0 1 CEAF COc1ccnc(CCc2nc3nccc(OC)c3[nH]2)c1 72109809 CGHCMKDMEHMAFF-UHFFFAOYSA-N 284.319 2.155 0 1 CEAF c1ccc(CCCc2ncc3c(n2)CCNC3)cc1 71410470 MLHSEOZSKRLTAV-UHFFFAOYSA-N 253.349 2.298 0 1 CEAF Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccncc1 40954258 YBAWMCIYEPWXPM-UHFFFAOYSA-N 290.373 2.421 0 1 CEAF OC1CC([C@H](NC2CCOCC2)c2ccc(F)cc2)C1 230585472 QEIUYRPIOUORCS-VDSRIPIWSA-N 279.355 2.406 0 1 CEAF O[C@]12[C@H]3[C@@H]4[C@@H]5[C@@H]6C[C@@H]([C@H]53)[C@@H]1[C@@H]6[C@H]4N2Cc1ccc(F)cc1 261191998 ZNCNRWUMNFNHSO-OJDFKJTGSA-N 283.346 2.086 0 1 CEAF CC[C@@H](C)[C@H]1CC(=O)Cc2nc3nc(O)nc(O)c3cc21 587561772 KSOQLYSSEIVMHX-VXNVDRBHSA-N 287.319 2.081 0 1 CEAF CC(C)(SCc1nc2cccnc2[nH]1)C(=O)O 586958803 GPZPJTPGNALHQF-UHFFFAOYSA-N 251.311 2.054 0 1 CEAF Cc1oc2c(c1-c1nc3cncnc3[nH]1)C(=O)CCC2 586903396 JTROSCRJYXCHDX-UHFFFAOYSA-N 268.276 2.440 0 1 CEAF NS(=O)(=O)c1ccc(-c2nnc(C3CCCC3)o2)cc1 1257499617 KFTFDFNRQGFJGJ-UHFFFAOYSA-N 293.348 2.042 0 1 CEAF Cn1c2ccccc2n2c(=O)c(-c3ccccc3)nnc12 13675601 YUHUCHUOJJIJPC-UHFFFAOYSA-N 276.299 2.248 0 1 CEAF C[C@@](O)(C(=O)NC1C2CC3CC(C2)CC1C3)C(F)(F)F 13804019 DTQJMECBCKLARG-SPJLXZNXSA-N 291.313 2.241 0 1 CEAF O=C(O[C@@H]1C[C@@H]2CC[C@@H]1C2)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 169295267 AJWCRWFMCWDAOU-SDQVUQRESA-N 276.332 2.241 0 1 CEAF COC(=O)c1cc2c([nH]c3c(O)cccc32)c(C(C)=O)n1 203402164 HKYQELSTLMXRPS-UHFFFAOYSA-N 284.271 2.411 0 1 CEAF CC(C)OCCN1Cc2cccc3nc(O)n(c23)C[C@@H]1C 6495356 UVOYSMDPQWGMBM-LBPRGKRZSA-N 289.379 2.371 0 1 CEAF O=C(O)C1=C[C@@H](c2ccccc2)C[C@@H](OCCCCO)O1 6885599 NEJKVOJRPUHCAX-HIFRSBDPSA-N 292.331 2.274 0 3 CEAF CCCNC1=C[C@@H]2NC(=O)C=C(C(F)(F)F)[C@H]2C=C1 101429487 YPJXEMZHDOWKIX-KOLCDFICSA-N 272.270 2.043 0 1 CEAF CCN(C)c1nc(Cc2c(F)cccc2F)cc(=O)[nH]1 28866025 QHJLHQYHSSLNEN-UHFFFAOYSA-N 279.290 2.095 0 1 CEAF O=c1[nH]c2cc(C(F)(F)F)cc(-n3cccc3)c2nc1O 26742297 XUWFJCUJONNLMK-UHFFFAOYSA-N 295.220 2.438 0 1 CEAF CCn1nc(-c2ccc(Cl)cc2)n(CC)c1=O 26666814 GLXNKHITAMTKMO-UHFFFAOYSA-N 251.717 2.405 0 1 CEAF O=c1c2ccccc2n2cnnc2n1Cc1ccccc1 28648690 HPOQAJRVWMNNDY-UHFFFAOYSA-N 276.299 2.093 0 1 CEAF Cc1ccc(C(=O)Cn2c(=O)oc(=O)c3ccccc32)cc1 28527506 OROJNZCFZFEWOT-UHFFFAOYSA-N 295.294 2.146 0 1 CEAF COc1cccnc1-c1nc2cc(CO)ccc2[nH]1 113175397 LPTNEAOJZHHLRG-UHFFFAOYSA-N 255.277 2.126 0 1 CEAF C[C@@]12CCC[C@@](C)(O)[C@H]1C[C@H]([C@@](C)(O)CO)CC2 2356827852 IQCWUMIWZFTOKX-FQKPHLNHSA-N 256.386 2.087 0 1 CEAF COC(C)(C)[C@H]1Cc2c(n(C)c3ccccc3c2=O)O1 35000767 HMVCKZJBUGXPOP-CYBMUJFWSA-N 273.332 2.267 0 1 CEAF CN(C)CCNc1ccc2ncc(-c3ccsc3)n2n1 45335082 ZJGPNMODLAEECK-UHFFFAOYSA-N 287.392 2.431 0 1 CEAF CCOC(=O)c1sc(-c2ccncc2)nc1OC 139907186 FOBYNWXOELESCJ-UHFFFAOYSA-N 264.306 2.390 0 1 CEAF Cc1ccccc1-c1nc(C(=O)N[C@@H](CO)C(C)C)co1 82070014 LOCJNKJCCDDCLK-ZDUSSCGKSA-N 288.347 2.397 0 1 CEAF CN(C)CCCn1c(=S)[nH]c2ccc(F)cc2c1=O 146034483 LLGIWMIMHLAOOQ-UHFFFAOYSA-N 281.356 2.150 0 1 CEAF O=c1c(-c2nnn[nH]2)c[nH]c2c(Cl)ccc(Cl)c12 95155654 RXIWFCLGGQUCGU-UHFFFAOYSA-N 282.090 2.015 0 1 CEAF CC(C)N(Cc1c[nH]cn1)c1cccc(S(C)(=O)=O)c1 95560290 IKJOTFHMLKRHPF-UHFFFAOYSA-N 293.392 2.228 0 1 CEAF O=C1[C@@H]2[C@H]3C[C@H]4[C@@H]5[C@@H]3[C@@H]1[C@@H]5C1(SCCS1)[C@H]42 254129262 DKZRKQXWLVZILP-SDXZRKEPSA-N 250.388 2.120 0 3 CEAF O=[S@](Cc1nc2cncc(Cl)c2[nH]1)CC1CC1 586958389 FCEBDPAQZPHRGS-KRWDZBQOSA-N 269.757 2.270 0 1 CEAF Oc1nc(O)c2ccc(-c3ccccc3F)nc2n1 587368975 YWGSGWZZUAZIEN-UHFFFAOYSA-N 257.224 2.242 0 1 CEAF CCOc1cc(-c2cccc(F)c2)nn1C1=NCCCN1 587872615 OLDZVCZKABMVDB-UHFFFAOYSA-N 288.326 2.285 0 1 CEAF Cn1nc(-c2nc3cc(F)c(F)cc3[nH]2)c(F)c1O 587154280 BOVWQRSVFWPXHV-UHFFFAOYSA-N 268.198 2.086 0 1 CEAF Cc1nc(-c2c[nH]cc2-c2nc3cnnc(O)c3[nH]2)cs1 587020635 DLQOCEMXIHPTHB-UHFFFAOYSA-N 298.331 2.486 0 1 CEAF CCc1ccccc1NC(=O)c1nc2ncncc2[nH]1 587241289 SKANBQZHJDULIJ-UHFFFAOYSA-N 267.292 2.168 0 1 CEAF CC(=O)SC[C@@H](CCc1ccccc1)P(=O)(O)O 1772639612 RWVIXGLOYRSVSU-GFCCVEGCSA-N 288.305 2.445 0 1 CEAF CC1=C[C@@H]2O[C@@]3(CO)CC(=O)C[C@@]3(C)[C@@]2(C)CC1 13371348 JJBMWLFFOIHRLZ-ZQDZILKHSA-N 250.338 2.232 0 1 CEAF endogenous,in-man c1ccc(-c2ccccc2NCC2=NCCN2)nc1 13438386 GXGVZZFPDOETFM-UHFFFAOYSA-N 252.321 2.162 0 1 CEAF Cc1ccc([C@H](O)Cc2ccnc(NC(N)=O)c2)cc1 167326927 YJAJWCFQTMCXQQ-CYBMUJFWSA-N 271.320 2.157 0 1 CEAF COCCCNC[C@H](O)COc1cccc2ccccc12 39234978 LRLIOINDRYOXES-HNNXBMFYSA-N 289.375 2.206 0 1 CEAF Cc1ccc(C(=O)CSc2cc(C)[nH]c(=O)n2)cc1 4314729 AZOWITBRVMGBSB-UHFFFAOYSA-N 274.345 2.362 0 3 CEAF CCO/C(O)=C1\NC(=O)[C@H](c2cccs2)N=C1C 101542080 FDRIXCGUKXCHAG-JMZICWNOSA-N 266.322 2.144 0 1 CEAF CCCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cccs1 103195080 HGDPFBKHWAPMCV-LLVKDONJSA-N 296.417 2.494 0 1 CEAF CC(C)[C@H](N)[P@](=O)(O)[C@@H](O)CCc1ccccc1 28702373 DNWVWCSREPEHLE-CHWSQXEVSA-N 271.297 2.149 0 1 CEAF CCN(CC)C(=O)c1c(-c2cccnc2)noc1[C@@H](C)O 2356457450 QAPQSZXJHIVFEI-SNVBAGLBSA-N 289.335 2.272 0 1 CEAF C[C@@H]1[C@H](O)O[C@@H]2CC[C@]3(O)C=CC[C@H](C)[C@]3(C)[C@@H]12 2356490464 JUSXNWZMQUAENG-NZDOLIBDSA-N 252.354 2.083 0 1 CEAF Cn1cc(-c2ccc3c(c2)CNC3=O)c(-c2ccncc2)n1 62154059 FLQRRMNRUINMJD-UHFFFAOYSA-N 290.326 2.393 0 1 CEAF Cc1cccc(C)c1NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 64528430 LRKWFRJCGMRXJY-XQHKEYJVSA-N 289.331 2.120 0 1 CEAF O=C1CCC[C@H]2c3[nH]c4ccccc4c3C[C@H](CO)N12 35940774 PJXDKXUWFBWQRH-YGRLFVJLSA-N 270.332 2.139 0 1 CEAF CC(=O)[C@@H]1C[C@@]2(O)[C@H](C)CC[C@@H](C(C)C)[C@@H]2[C@H]1O 35050018 XPEOIYWRHYTKDP-OJVJDFQCSA-N 254.370 2.006 0 1 CEAF O=c1[nH]c2cc(CNC3CC3)ccc2n2cccc12 42988875 PZMMEFILQJSARI-UHFFFAOYSA-N 253.305 2.033 0 1 CEAF Cc1ccc([C@@H](C)[C@@H](O)[C@@H](C)[C@H](C)O)c(/C=C/CO)c1 238786337 XUDPSDWBKFBGHF-FLFGTWFASA-N 278.392 2.482 0 1 CEAF Brc1cccc2ccn(CC3=NCCN3)c12 653842768 NICNKWGWCPQFHQ-UHFFFAOYSA-N 278.153 2.406 0 1 CEAF CN(C)CCOc1ccc2nc(C3=COCC3)[nH]c2c1 586913042 KTLUWWHVCCWFTO-UHFFFAOYSA-N 273.336 2.265 0 1 CEAF CCc1cc2c(O)nc(O)nc2nc1-c1ccc(O)cc1 587561836 WSQJGAIBRPXWEZ-UHFFFAOYSA-N 283.287 2.371 0 1 CEAF N=c1cc2nc([C@@H](O)c3ccccc3Cl)[nH]c2c[nH]1 587059701 UHRLNGXQNRAABR-LBPRGKRZSA-N 274.711 2.106 0 1 CEAF O=C(O)c1noc(-c2cccc(NC(=O)c3ccc[nH]3)c2)n1 1772584540 SLZYLMULXQTJEU-UHFFFAOYSA-N 298.258 2.015 0 1 CEAF CC(=O)c1cccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@H]2C3)c1 5685898 GGPGPPJSEUIRJU-NEBZKDRISA-N 299.326 2.351 0 1 CEAF CCCCN1CCN(c2cccc3c2OCCO3)CC1 13738317 RRTPAKXKUVVEEB-UHFFFAOYSA-N 276.380 2.380 0 1 CEAF CON1c2ccccc2[C@]2(CN=C(SC)S2)[C@@H]1O 14713572 YMIMEAOCSJOCSI-CMPLNLGQSA-N 282.390 2.048 0 1 CEAF endogenous,in-man c1ccc(CCN[C@@H]2[C@H]3[C@@H]4C[C@@H]5[C@@H]6C[C@H]([C@H]25)[C@@H]3[C@H]64)nc1 169300513 DUZKXKAAUHDBQA-TYZFQFKXSA-N 266.388 2.360 0 1 CEAF Cc1c(OC(=O)N(C)C)c(=O)ccn1-c1ccccc1 169375974 BMBMKRGOLSJXFN-UHFFFAOYSA-N 272.304 2.206 0 1 CEAF COc1cccc(-c2nc3cc4c(cc3c(=O)[nH]2)OCO4)c1 13835239 YZSBVZKMWIYWIC-UHFFFAOYSA-N 296.282 2.327 0 1 CEAF CCSc1ccc2c(c1)-c1c(nc(N)[nH]c1=O)CC2 13832446 LJENRMRYASZENK-UHFFFAOYSA-N 273.361 2.230 0 1 CEAF Cc1onc(C(C)(C)C)c1C(=O)N[C@@H]1CCCC[C@H]1O 775570 VHDUZONHHBHJNL-GHMZBOCLSA-N 280.368 2.314 0 1 CEAF COc1ccc(-c2cnc(N)n2C[C@H]2CCCO2)cc1 819026 VLECZSTXCFTZGH-CYBMUJFWSA-N 273.336 2.320 0 3 CEAF C[C@@H](O)c1onc(-c2cccs2)c1C(=O)NC1CC1 2356302815 CNUJRDDEKXFBJB-SSDOTTSWSA-N 278.333 2.349 0 1 CEAF Cc1ccc2c(c1)[C@@H](N1CCCC1=O)[C@H](O)C(C)(C)O2 3779506 IAZFPNSRKHMRMC-CABCVRRESA-N 275.348 2.190 0 1 CEAF COc1cc(O)c2c(=O)oc3c(c2c1)[C@H](C)CC3=O 101149708 WCUQVKQCPDVPRC-ZCFIWIBFSA-N 260.245 2.197 0 1 CEAF CN1[C@H]2CC[C@H]1CC(OC(=O)c1nn(C)c3ccccc13)C2 101229107 NJEHWAUFGBCNMZ-RYUDHWBXSA-N 299.374 2.355 0 1 CEAF O=C(O)[C@H]1CCc2cc(Cn3ccnc3)ccc2C1 28764074 GBARZHOIFLXOCT-AWEZNQCLSA-N 256.305 2.121 0 1 CEAF CC(C)c1ncc(C[C@@H](N)C(=O)O)n1Cc1ccccc1 29405753 NVIQXHPZSQPHAM-CQSZACIVSA-N 287.363 2.009 0 1 CEAF CCSc1nc2ccc(N(C)C)cc2c(=O)o1 27526907 UEYAMPKIMZZZEN-UHFFFAOYSA-N 250.323 2.366 0 1 CEAF Cc1nc(C(=O)O)cc(-c2ccc(F)cc2F)c1CN 66112614 QUOJWSXVHSZYQI-UHFFFAOYSA-N 278.258 2.492 0 1 CEAF O=C(Nc1ccc(NC2=NCCN2)cc1)c1ccccc1 29133406 JDEAQFUEMGYLFP-UHFFFAOYSA-N 280.331 2.310 0 1 CEAF CNc1nc(C)nc2c(-c3cccc(C(C)=O)c3)cnn12 40861777 NNEZDASDJQMHLX-UHFFFAOYSA-N 281.319 2.344 0 1 CEAF Nc1nc(N)c2c(ccc3nn(Cc4ccccc4)cc32)n1 45188605 DQQXPOPEVSAUHV-UHFFFAOYSA-N 290.330 2.192 0 1 CEAF CCN1CCCC[C@H](NC(=O)c2ccc(C)cc2)C1=O 199718628 JAQTWQGUTLPOLH-AWEZNQCLSA-N 274.364 2.126 0 3 CEAF CNC[C@H](O)CN1c2ccccc2[C@@H]2CCCC[C@H]21 254100961 CLEGTFPJUAEKOX-DUVNUKRYSA-N 260.381 2.113 0 1 CEAF NCCCC(=O)Nc1ccc2ccc3cc[nH]c3c2n1 653882170 VTZXKNXJYIZZLO-UHFFFAOYSA-N 268.320 2.394 0 1 CEAF COc1cccc(-c2ccc3c(O)nc(O)nc3n2)c1 587559912 OZXVLXCKQREADY-UHFFFAOYSA-N 269.260 2.112 0 1 CEAF Nc1cc2nc(C3=Cc4cccc(O)c4OC3)[nH]c2cc1N 586908329 MYVPIWLOKWGCLW-UHFFFAOYSA-N 294.314 2.366 0 1 CEAF CNC(=O)[C@H]1C[C@H]1c1nc2ccc(C(F)(F)F)cc2[nH]1 587234850 JIICYVZIMMRPLB-SFYZADRCSA-N 283.253 2.431 0 1 CEAF FC(F)(F)c1ccn(CCc2nc3cccnc3[nH]2)n1 587118771 PQVAVOAEENMYFJ-UHFFFAOYSA-N 281.241 2.416 0 1 CEAF CNc1cc(Cl)ccc1-c1nc2c(O)nc(O)nc2[nH]1 587066611 OKQNRJZAWVOTMA-UHFFFAOYSA-N 291.698 2.126 0 1 CEAF CCCc1c(O)ccc2c1O[C@@]1(CCN(C)C1)CC2=O 587474799 HGAZAECVCIXYOC-INIZCTEOSA-N 275.348 2.384 0 1 CEAF Oc1nncc2nc(CCc3cc(F)c(F)c(F)c3)[nH]c12 587138860 ULTCXKLXNKMDBL-UHFFFAOYSA-N 294.236 2.261 0 1 CEAF CCOCc1ccc(-c2nc3cc(C(N)=O)ccc3[nH]2)o1 586904004 XKYGWVZDKTWDLK-UHFFFAOYSA-N 285.303 2.458 0 1 CEAF CN1CCN(c2cc(COc3ccccc3)on2)CC1 1857545748 JUCAELZBHGFQTI-UHFFFAOYSA-N 273.336 2.005 0 1 CEAF CN(CCc1cn[nH]c1)C[C@@H]1CCCN(c2ccccn2)C1 19741708 YOPZCKOYAZNORS-INIZCTEOSA-N 299.422 2.196 0 1 CEAF CN(C(=O)c1ccccn1)c1nnc(-c2cccnc2)s1 1349072 DAQOIMYXHSFBCV-UHFFFAOYSA-N 297.343 2.272 0 3 CEAF COc1ccc([C@H]2C(N)=NC[C@H]2c2ccccn2)cc1 1622328 GZMPVHIUKPIGNS-DZGCQCFKSA-N 267.332 2.328 0 1 CEAF CCC=CCC=C[C@H]1CC(=O)NCCCCNCCCN1 2356337720 AOGXOBPXWJDHTR-INIZCTEOSA-N 293.455 2.137 0 1 CEAF C[C@H]1CC(=O)c2c(Cc3cc(=O)cc(O)o3)cccc2O1 2356341799 WZQLMXDHZYZDHA-VIFPVBQESA-N 286.283 2.290 0 1 CEAF COc1cccc(C[C@@H]2CN(C3CCC3)CCO2)c1 20775364 NHZCMBPZOCPEAM-MRXNPFEDSA-N 261.365 2.491 0 1 CEAF CC(C)(C)OC(=O)c1ccc2c(c1)[C@H](O)[C@@H](N)CCC2 26645326 AMEZAVGSBJCOGU-KBPBESRZSA-N 277.364 2.339 0 1 CEAF C[C@@H]1CC[C@]2(O)N3CCC[C@H]4C(=O)C[C@@H]1[C@]42CCC3 2356578130 GHPFLVINFUQOIT-VRUQUDLLSA-N 263.381 2.186 0 1 CEAF C=Cc1c(-c2ccc(Cl)cc2)nn(C)c(=O)c1N 28655240 ITERMHIQMTUKSK-UHFFFAOYSA-N 261.712 2.326 0 1 CEAF O=S1(=O)CCO[C@H]2CCCC[C@@H]2N1Cc1ccccc1 36383024 PBCASMRZHCKXFM-GJZGRUSLSA-N 295.404 2.160 0 1 CEAF C(=C/c1cncc(O[C@H]2CCNC2)c1)\c1ccncc1 33976386 BEJGILHFZNTYCX-YLSAJCSVSA-N 267.332 2.388 0 1 CEAF O=C1C[C@@H]2C[C@H]1[C@H](n1cnc3c(Cl)ncnc31)C2 49803625 CQWJUSSKVJTGTE-GJMOJQLCSA-N 262.700 2.020 0 1 CEAF CN[C@H]1N(OC)c2ccccc2[C@@]12CN=C(SC)S2 40379913 WMDNIMJVDIAJTC-AAEUAGOBSA-N 295.433 2.275 0 1 CEAF Cc1ccc(CC(=O)N[C@@H]2COc3ncccc32)cc1 146649798 VRXMINAVKJKXOR-CQSZACIVSA-N 268.316 2.182 0 1 CEAF COc1nccc2c1C(c1ccnc(N3CCCC3)c1)=NC2 96176013 SLVKJFHUMHYLFY-UHFFFAOYSA-N 294.358 2.436 0 1 CEAF Cc1nc2ccc(Cl)cc2n1-c1ccnc(N)n1 95589759 BTYXSUTUSCDGLU-UHFFFAOYSA-N 259.700 2.360 0 1 CEAF CCCNC(=O)NCC[C@H](O)c1cc(Cl)ccc1N 653856827 JUCZVTVDTPKAKT-LBPRGKRZSA-N 285.775 2.055 0 1 CEAF Brc1ccnc2[nH]c(C3=COCC3)nc12 586912013 BRQPDQQECNKBJJ-UHFFFAOYSA-N 266.098 2.482 0 1 CEAF COc1cncc(N)c1-c1nc2ncc(Cl)cc2[nH]1 587252639 GMTLFAJHERMLFM-UHFFFAOYSA-N 275.699 2.264 0 1 CEAF COC(=O)C[C@H](C)Cc1nc2cccc(C(=O)OC)c2[nH]1 587786370 QGPKZTCESSJFNT-SECBINFHSA-N 290.319 2.091 0 1 CEAF CC(C)(C)[C@H](N)c1nc2cc(F)cc(C(=O)O)c2[nH]1 587257760 LFEWNYYWCBTFAN-SNVBAGLBSA-N 265.288 2.446 0 1 CEAF Nc1ccnc2[nH]c([C@@H]3COc4ccccc4O3)nc12 586918185 KZGTXHJXRAGNHI-NSHDSACASA-N 268.276 2.053 0 1 CEAF COC(=O)c1cccc2[nH]c(-c3ccc(N(C)C)cn3)nc12 587195634 YTBGIRDQRIHUPD-UHFFFAOYSA-N 296.330 2.478 0 1 CEAF Oc1nccc2nc(CCOCc3ccccc3)[nH]c12 587566512 QINBILSKDXXRAI-UHFFFAOYSA-N 269.304 2.423 0 1 CEAF O=C(/C=C/c1nc2cnncc2[nH]1)Nc1ccccc1 587243708 HIOJXAXUQZTVSD-VOTSOKGWSA-N 265.276 2.005 0 1 CEAF Cc1ccnc2c1CCN[C@@H]2c1cncnc1C(F)(F)F 963067957 BFDCMKJSHVFMET-GFCCVEGCSA-N 294.280 2.434 0 1 CEAF Nc1ncc([C@H]2C[C@@H]3CC[C@H]2N3)cc1Br 13491723 IXUZOXDIVNIWSJ-QXFUBDJGSA-N 268.158 2.034 0 1 CEAF CC1=NC(=O)N[C@H](c2ccco2)[C@H]1C(=O)OC(C)C 169689842 PQFFNUHWMJQJKV-WDEREUQCSA-N 264.281 2.073 0 1 CEAF COC(=O)[C@@H](c1ccccc1)[C@@H]1CCCCN1N=O 5700948 QGSDAATWYASQKL-STQMWFEESA-N 262.309 2.479 0 1 CEAF CON(c1ccccc1)S(=O)(=O)c1ccccc1 13780515 RUECDUWYCNUBEY-UHFFFAOYSA-N 263.318 2.443 0 1 CEAF CCCCC[C@H](C)CCC(=O)CC(=O)N[C@H]1CCOC1=O 25986971 JBOLYOUZDZUFBX-JSGCOSHPSA-N 297.395 2.374 0 1 CEAF O=C(NC[C@@H]1CCCO1)c1coc2nc3ccccc3nc12 263898 XRPRIPIXJWKMTR-JTQLQIEISA-N 297.314 2.285 0 3 CEAF O=C1C[C@H](c2ccccc2)[C@H](C(=O)Nc2ccccc2F)N1 4928272 DGLHYLVWMNJVEM-MLGOLLRUSA-N 298.317 2.437 0 3 CEAF C[C@@]12C(=O)N(Cc3ccccc3)C(=O)[C@H]1[C@@H]1C=C[C@@H]2C1 101055314 AONBZBLFDQWGFK-WBOJAVRRSA-N 267.328 2.384 0 1 CEAF CCCN1CCO[C@@H](c2cccc(C(=O)OC)c2)C1 28957356 MQLNNOZGJVWDHA-CQSZACIVSA-N 263.337 2.257 0 1 CEAF CC(=O)O[C@H]1C=CC(=O)O[C@@H]1/C=C/c1ccccc1 72113134 PKVIZAJGBQSDSX-JYASZMECSA-N 258.273 2.113 0 1 CEAF COc1ccccc1C[C@@]1(O)c2ccccc2C2=NCCN21 72123196 PMJFWFVQPAMFNV-GOSISDBHSA-N 294.354 2.159 0 1 CEAF Nc1nc2cc3c(cc2s1)CCN(C1CC1)CC3 95581919 OTVFQSZCLHMKKL-UHFFFAOYSA-N 259.378 2.442 0 1 CEAF CC(C)[C@@H]1CC[C@]2(C)[C@H]1[C@@H]1O[C@@]2(O)CC[C@]1(C)O 238773312 DHUDRGOPTAAHRB-DEPYFDJDSA-N 254.370 2.307 0 1 CEAF Cn1c2c(c(=O)c3ccccc31)-c1cccc(O)c1C2=O 473152349 SZMIXWZBQCALBA-UHFFFAOYSA-N 277.279 2.456 0 1 CEAF CC[C@H](C(=O)Nc1ccc(Cl)cc1)N1C(=O)CCC1=O 653840703 NXMFBTUYXLTJLG-LLVKDONJSA-N 294.738 2.206 0 1 CEAF COc1cccc2c1-c1nc3nc(O)nc(O)c3cc1C2 587562019 XCWWMFQOVWCLEC-UHFFFAOYSA-N 281.271 2.016 0 1 CEAF c1cc2c3c(cc(CCN4CCOCC4)nc3c1)CC2 587213289 VCRLPLDVFUKOBW-UHFFFAOYSA-N 268.360 2.208 0 1 CEAF N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccccn1 94296718 XLQFAYLOZBDPGD-BJMVGYQFSA-N 283.243 2.465 0 1 CEAF COc1ccccc1-n1c(O)cc(O)nc1=S 16514168 MZYIZQNBNRTTRR-UHFFFAOYSA-N 250.279 2.022 0 1 CEAF COCCNC(=O)c1cc2oc3ccccc3c2n1C 5149858 UCJLLXJURWTJDK-UHFFFAOYSA-N 272.304 2.301 0 3 CEAF COc1ccc2ccc(=O)oc2c1C[C@H](OC)C(C)(C)O 13334701 UOGHLDLPVYUIPZ-ZDUSSCGKSA-N 292.331 2.130 0 1 CEAF biogenic,in-vitro Cc1ccc([C@@]2(O)c3ccccc3C3=NCCN32)cc1 13491053 OZANMDDPBVRVJW-QGZVFWFLSA-N 264.328 2.264 0 1 CEAF CC(C)N1Cc2n[nH]c(=O)c3cccc4[nH]c(c2c43)C1 150198572 PZDZBZWWQUDTKX-UHFFFAOYSA-N 268.320 2.128 0 1 CEAF CCCCc1nc2nc(-c3ccccc3)cc(=O)n2[nH]1 1857605247 BHXBXWXNVQEBHO-UHFFFAOYSA-N 268.320 2.427 0 1 CEAF O=C1c2ccccc2N[C@H]2[C@@H](O)c3ccccc3N12 1655212 JQCPIZLOHIHHFG-UONOGXRCSA-N 252.273 2.132 0 1 CEAF O=S(=O)(NCc1ccccc1)[C@@H]1C[C@@H]2C=C[C@@H]1C2 102715765 NOCWGSIZBZCLJQ-MGPQQGTHSA-N 263.362 2.071 0 1 CEAF COc1ccc(-c2cn3ncccc3n2)c(OC)c1 29348149 NOTPVGQGPJSIQD-UHFFFAOYSA-N 255.277 2.414 0 1 CEAF O=C1CCCc2[nH]c(=O)c(C(=O)c3ccccc3)cc21 103277424 GWOOGDOWVLPITB-UHFFFAOYSA-N 267.284 2.125 0 1 CEAF C[C@@H]1CC[C@@]2(C)O[C@@]1(C)[C@H](O)[C@@H]1[C@H]2CC[C@]1(C)O 2356687420 PIYWHRNORFKMHX-NIDFBQPUSA-N 254.370 2.102 0 1 CEAF COc1cccc2c1C(=O)O[C@@H]2[C@@H](O)c1ccc(O)cc1 2356693630 LYNFREMMAZMUMW-GJZGRUSLSA-N 286.283 2.346 0 1 CEAF CC[C@@H](C=Cc1oc(=O)c(C)c(OC)c1C)CO 2356714599 CSBBNRUVTGKGBP-NSHDSACASA-N 252.310 2.297 0 1 CEAF CC(C)=CCC[C@@]1(C)[C@H]2C[C@@]1(O)CC[C@]2(O)CO 2356789229 DAVBJMRJVIPBFV-QPSCCSFWSA-N 254.370 2.007 0 1 CEAF C[C@@]1(c2ccccn2)ON=C(c2ccc3c(c2)OCO3)O1 72116247 NHFJYBJXXGRACV-HNNXBMFYSA-N 284.271 2.392 0 1 CEAF COc1cc(Nc2ncccn2)c2nc(N)ccc2c1 43062161 KVSKJMSNSNQYSZ-UHFFFAOYSA-N 267.292 2.359 0 1 CEAF Cc1cnc(N(C)CCN(C)C)nc1NC1CCCC1 82201713 BSTZESAEQCHHPN-UHFFFAOYSA-N 277.416 2.137 0 1 CEAF O=C1O[C@@H](c2ccccc2)[C@H](O)c2cc(O)cc(O)c21 198045508 ODFZMLIDHRHATG-KGLIPLIRSA-N 272.256 2.043 0 1 CEAF CC(=O)C1(/C(O)=C(/[N+]#N)S(=O)(=O)c2ccccc2)CC1 138527776 MFYLMUGCXROFCS-VAWYXSNFSA-O 293.324 2.410 0 1 CEAF CC(=O)O[C@H]1C[C@]2(C)[C@@H](OC(C)=O)C[C@@H]1C2(C)C 195509046 NVCJQWDGDMQBEX-ZJQBRPOHSA-N 254.326 2.306 0 1 CEAF Nc1ccc(CC(=O)OCCc2ccccc2)c(C=O)c1 95920857 VKURJRUODVXQJZ-UHFFFAOYSA-N 283.327 2.410 0 1 CEAF in-vitro COc1c(F)ccc(-c2nc3ccc(C(=N)N)cc3[nH]2)c1N 587133216 MQPLVCPJTYNLML-UHFFFAOYSA-N 299.309 2.244 0 1 CEAF CCc1nn(C)cc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587431588 KORDXNRGCUADCU-PIGZYNQJSA-N 298.342 2.480 0 1 CEAF CCOC(=O)Cc1ccc2nc(C[C@H](C)N(C)C)[nH]c2c1 587191572 MKSRHCZAMOQLLY-NSHDSACASA-N 289.379 2.161 0 1 CEAF CCc1ccc(C(=O)CCc2nc3c(O)ncnc3[nH]2)cc1 587956424 BCZWZCAGUCZQFF-UHFFFAOYSA-N 296.330 2.436 0 1 CEAF NC(=O)c1ccc2nc([C@@H]3Cc4cc(F)ccc4O3)[nH]c2c1 587173564 FCNPNVWEKGEGTL-AWEZNQCLSA-N 297.289 2.477 0 1 CEAF O=C1C[C@@]2(C=COCC2=O)Oc2c1ccc1c2CCCC1 587536696 VXFJXZFRNVLXAP-QGZVFWFLSA-N 284.311 2.382 0 1 CEAF C[C@H]1CCc2c(sc3c2C(=O)N/C(=C\CC(=O)O)N3)C1 958059142 NFYJRLUPNQTULT-KMFAHORVSA-N 292.360 2.344 0 1 CEAF CCc1c(OC)cc2c(c1O)C(=O)[C@H](C)[C@@H](C)[C@@H]2O 1857550903 JFNNPGMHINACMO-RBDZCENOSA-N 264.321 2.465 0 1 CEAF CC(C)Cc1ccc([C@@H](C)C2(O)CS(=O)C2)cc1 1857763617 GQFXWMURNPGXCT-QCGKTTIDSA-N 266.406 2.482 0 1 CEAF O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1CCc1ccccc1 169354541 PXRMNXFIEHNHBC-ZBURPKILSA-N 293.366 2.282 0 1 CEAF N[C@H](CCCCCSc1ccccc1O)C(=O)O 26021309 PXBCENOUTJGPSD-SNVBAGLBSA-N 269.366 2.457 0 1 CEAF CN(C)/C(N)=C1\N=NN=C1SCc1ccccc1 104013700 HFMQAKUGQNEDML-KHPPLWFESA-N 261.354 2.389 0 3 CEAF CCCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@@H]1CN 29127622 UJXZJZLGZRRPNH-GDBMZVCRSA-N 260.381 2.162 0 1 CEAF O=C(c1cc2c(cn1)sc1ccccc12)N1CCNCC1 26842607 HHYUZMCWBIPUIY-UHFFFAOYSA-N 297.383 2.495 0 1 CEAF O=C1N[C@H]2CCCCC[C@H]2N1c1nc2ncccc2o1 26653289 ACPUCHLYONVNTK-VHSXEESVSA-N 272.308 2.454 0 1 CEAF C[C@H]1CC[C@H]2CC(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23O4 27425156 LNPWBYLLMLESHW-GIACCSKYSA-N 252.310 2.217 0 1 CEAF CCC(=O)N1CC[C@]1(C)C(=O)Nc1ccc(F)cc1 61904500 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2.365 0 1 CEAF N[C@H](c1ccsc1)c1nc2cnc(C(F)(F)F)[nH]c-2n1 587025678 PMXDSULZHUWPJQ-SSDOTTSWSA-N 299.281 2.433 0 1 CEAF COc1ccc2nc(C[C@H]3CCC(=O)[C@@H]3C)[nH]c2n1 587960826 CBDXBHMOEXEMCE-RKDXNWHRSA-N 259.309 2.124 0 1 CEAF Nc1cc2nc(/C=C/C(=O)Nc3ccccc3)[nH]c2cc1N 587244248 MMNZLQLXGMPTDO-VOTSOKGWSA-N 293.330 2.379 0 1 CEAF CCCc1c(O)ccc2c1O[C@](C)([C@H]1CO1)CC2=O 587483428 FNOWINDZBGXVGI-HIFRSBDPSA-N 262.305 2.467 0 1 CEAF C[C@H]1C(=O)CC[C@@H]1Cc1nc2ccc(CO)cc2[nH]1 587961375 FQNLYEAPCFHZPE-MWLCHTKSSA-N 258.321 2.213 0 1 CEAF O=C(O)C[C@@H]1CCC[C@]12NCCc1ccc(O)cc12 963329680 QSHAYZCPUKWXOV-NHYWBVRUSA-N 261.321 2.008 0 1 CEAF CNC(=O)NCCSc1nc2ccccc2s1 13650909 VYYFNEDAZORPAB-UHFFFAOYSA-N 267.379 2.317 0 1 CEAF CCCCc1nc2nc(N3CCCC3)ccc2[nH]c1=O 18114966 OPDVPZJTKJQFTH-UHFFFAOYSA-N 272.352 2.261 0 1 CEAF O=C(C(=S)N1CCOCC1)c1ccc(Cl)cc1 169399402 IWEPJEXBCDPDQS-UHFFFAOYSA-N 269.753 2.182 0 1 CEAF CCCCOc1ccc(/C=C/C2=[N+](CCO)CCO2)cc1 1652768 FANIMCPNDPWSHP-RMKNXTFCSA-N 290.383 2.312 0 1 CEAF 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AQGJBDLWDJWISE-UHFFFAOYSA-N 268.320 2.236 0 1 CEAF Cc1nc(CCCCCO)n2nc(Cl)ccc12 5891784 JTKJTMJVEHVAQB-UHFFFAOYSA-N 253.733 2.396 0 1 CEAF COc1ccccc1C(=O)Nc1ccc2c(c1)CNC(=O)C2 1857759402 LAFJKVROFSQGPO-UHFFFAOYSA-N 296.326 2.120 0 1 CEAF COc1cc(CNc2ccnc(N)c2F)cc(OC)c1O 27306445 XVVXRDQJYRHLMF-UHFFFAOYSA-N 293.298 2.138 0 1 CEAF Cc1ccc([C@@H]2N(c3ccccn3)C(=O)[C@H]3CCCN23)o1 58046618 RRNTXRKLMPEVCW-DOMZBBRYSA-N 283.331 2.493 0 3 CEAF CCOC(=O)C1=C(C)[C@H](c2ccccc2)NC(S)=N1 8828942 WJIGNNWEBPHWCK-LLVKDONJSA-N 276.361 2.454 0 3 CEAF O=C(O)C1=C(C(=O)Nc2c(F)cccc2F)CCC1 26992058 FGJDJLGZQXEQQV-UHFFFAOYSA-N 267.231 2.468 0 1 CEAF O=C(O)[C@]12N[C@H](Cc3ccccc31)c1ccccc12 26012131 OQFHKXAWMIOICI-ZBFHGGJFSA-N 251.285 2.215 0 1 CEAF CC(=O)[C@@H](C[C@H]1C(=O)C2CCN1CC2)C(=O)c1ccccc1 26383721 JXUWUFCHFOFZLT-CVEARBPZSA-N 299.370 2.128 0 1 CEAF O=C(C=Cc1ccc(O)cc1)OC[C@H]1CCN2CCC[C@@H]12 2356678418 FQVNMXZPGWLUFZ-ZBFHGGJFSA-N 287.359 2.433 0 1 CEAF c1ccc(-c2ccc3c(c2)O[C@@H](C2=NCCN2)CO3)cc1 40949721 CENDKGWAICPCEX-MRXNPFEDSA-N 280.327 2.495 0 1 CEAF CC(C)N1CCCC[C@H](NC(=O)c2ccccc2)C1=O 199718326 ZFLIPLOLNIOUAD-AWEZNQCLSA-N 274.364 2.206 0 3 CEAF Cc1cc2c(cc1O)O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O 238763425 USCBPBYCKSVQTN-JKSUJKDBSA-N 286.283 2.084 0 1 CEAF C[C@@H](c1cc2ccc(O)cc2s1)N(O)C(N)=O 95617653 ZQQVPNNYZLDMMO-LURJTMIESA-N 252.295 2.438 0 1 CEAF endogenous,world C[C@]12CC[C@H](O)[C@]13C[C@@H](CC2)[C@]1(C)CO[C@@]3(C)O1 257473765 LKEZYVLTHMLNIH-HCDMYHGNSA-N 252.354 2.469 0 1 CEAF endogenous,in-man Cn1cc(C(=O)Cc2cc3c4c(cccc4n2)CC3)cn1 587211770 WJKRLEZIRUSDQS-UHFFFAOYSA-N 277.327 2.492 0 1 CEAF O=Cc1ccc(/C=C\c2ccc3c(O)nc(O)nc3n2)cc1 587560903 IJRMECIHWMJHPR-WAYWQWQTSA-N 293.282 2.419 0 1 CEAF NC(=O)Nc1cccc(-c2nc3cc4c(cc3[nH]2)OCO4)c1 587241712 GIQVDGVSUWMION-UHFFFAOYSA-N 296.286 2.449 0 1 CEAF Cn1cc(-c2nc3cc[nH]c(=N)c3[nH]2)c(C(F)(F)F)c1 587114955 ASYYQJGIJXXZLM-UHFFFAOYSA-N 281.241 2.395 0 1 CEAF COc1ncc(F)cc1-c1nc2ncc(C)cc2[nH]1 587176381 QSDZYEQEQHGFDS-UHFFFAOYSA-N 258.256 2.476 0 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2.317 0 1 CEAF CCNC(=O)[C@@]1(C)CCN(C(=O)c2ccc(C)c(F)c2)C1 61898551 RHPYVORXYGWQPJ-INIZCTEOSA-N 292.354 2.122 0 3 CEAF N=C(N)N1N=C(c2ccccc2)C[C@@H]1c1ccncc1 72175536 UMWXHHKHCCQXSZ-CQSZACIVSA-N 265.320 2.126 0 1 CEAF Cc1ccc(-c2nc(C(=O)N3CCCNCC3)co2)cc1 82074847 BEDWKSJPOSIKSQ-UHFFFAOYSA-N 285.347 2.086 0 1 CEAF COc1cc2c(cc1OC)C(CC1(C)OCCO1)=NCC2 84669434 LPKLRWHRJYCWEF-UHFFFAOYSA-N 291.347 2.202 0 1 CEAF O=C(O)c1cn(CCCCc2ccccc2)cc(O)c1=O 144152963 WBAOZWHRZKPOBR-UHFFFAOYSA-N 287.315 2.275 0 1 CEAF Oc1ccc2c(c1-c1c(O)ccc3c1OCO3)OCO2 147153937 FEIJYRFLOJAPNF-UHFFFAOYSA-N 274.228 2.222 0 1 CEAF CCn1c(C)csc1=NC(=O)c1ccccc1O 263592292 MIJZDGIXNWSXRQ-UHFFFAOYSA-N 262.334 2.325 0 3 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC[C@H](N)C1)O2 587388310 ACXJCRHGKNLBBB-BONVTDFDSA-N 260.337 2.183 0 1 CEAF Cc1ccc2nc([C@@H](O)c3cccc(O)c3)[nH]c2n1 586889935 IKJFDONSQBOKKZ-LBPRGKRZSA-N 255.277 2.054 0 1 CEAF CC(C)(C)c1cccc2nc(C[C@@H](O)CC(=O)O)[nH]c12 586887308 FCKXNIYYDZZYCQ-SECBINFHSA-N 276.336 2.239 0 1 CEAF COc1cc2c3c(c1)O[C@]1(CCN4CCC[C@H]41)[C@@H](C2)C3=O 587437102 DCANNFHUPNXAFP-RVSPLBMKSA-N 285.343 2.050 0 1 CEAF COc1cc2nc(C[C@H]3CCC(=O)[C@@H]3C)[nH]c2cn1 587963852 UOGIKGSXGMIXQZ-RKDXNWHRSA-N 259.309 2.124 0 1 CEAF Cc1cc2nc([C@H](O)C3CCOCC3)[nH]c2cc1F 586913886 SDXVEXZUFZPWCQ-CYBMUJFWSA-N 264.300 2.470 0 1 CEAF COC(=O)c1cc2nc([C@H]3CCCC(=O)CC3)[nH]c2cn1 586886223 OPTAOIWPNXYJSA-VIFPVBQESA-N 287.319 2.361 0 1 CEAF CN[C@@H](c1cccnc1)c1nc2cc(OC)cc(OC)c2[nH]1 587221686 HGQXJUKLYJXUCB-AWEZNQCLSA-N 298.346 2.284 0 1 CEAF Oc1nc2cc3nc([C@H]4CC[C@@H](O)CC4)[nH]c3cc2[nH]1 586896921 UPMOKRJANJULGI-OCAPTIKFSA-N 272.308 2.163 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@@H](C(=O)O)C1(C)C)O2 587406445 HOMNJGZQNQQIKY-QFYYESIMSA-N 289.331 2.412 0 1 CEAF Cc1ncsc1-c1c[nH]cc1-c1nc2c(N)ncnc2[nH]1 587027775 GQSFXTWSDBPVGV-UHFFFAOYSA-N 297.347 2.362 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)-c1ccc(F)cc1OCC3 587369617 MBSFAOQTWYKSRF-UHFFFAOYSA-N 299.261 2.177 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1nnc(C)s1)O2 587415368 ZKCOWZIEAZPHSU-NSHDSACASA-N 275.333 2.444 0 1 CEAF CC(C)(CO)[C@@H](O)c1nc2c(F)c(F)c(F)c(F)c2[nH]1 586901577 SPRHCCHMVINFKF-JTQLQIEISA-N 292.232 2.171 0 1 CEAF CC1(C)[C@H]2CC[C@H](C2)[C@@]1(C)NC(=O)CN1CCCC1 5000559 ZDNKVMDVRGYNRM-WOSRLPQWSA-N 264.413 2.413 0 1 CEAF O=C(O)CSc1c(C(=O)O)[nH]c2ccccc12 13454927 BTDGKSQZBIJQGW-UHFFFAOYSA-N 251.263 2.043 0 1 CEAF CC(=O)O[C@@H]1C=CC(=O)O[C@@H]1/C=C/c1ccccc1 169580584 PKVIZAJGBQSDSX-GODNBWANSA-N 258.273 2.113 0 1 CEAF C[C@@H]1C(=O)CCC(C)(C)[C@@]12CC=C(CO)[C@H](O)C2 2356323108 IGRNLIKXFWTOFX-WDBKCZKBSA-N 252.354 2.071 0 1 CEAF C[C@H](c1ccc(C=O)cc1)[C@@H]1C[C@H](CCCO)[C@@H]2C[N@@]12 2356362098 ANLRVAKKGJKSTO-QNHTTWNFSA-N 273.376 2.448 0 1 CEAF O=C1CCCC2=Nc3ncnn3[C@H](c3cccs3)[C@@H]12 6492133 GWJLHCDWPIPCBG-VXGBXAGGSA-N 272.333 2.384 0 1 CEAF C/C=C1\[C@H]2C=C(C)C[C@@]1(N)c1ccc(=O)n(C)c1C2 103086012 CCGXPNYSRAOOHL-RHOFZPMCSA-N 256.349 2.008 0 1 CEAF C[C@@H](Cc1ccccc1)NC[C@H](O)c1cc(O)cc(O)c1 28652171 GGCAKMLDJKMBIK-SJCJKPOMSA-N 287.359 2.352 0 1 CEAF O=C1N[C@H](c2cc(Br)co2)Nc2ncccc21 25971785 MBDABSRTMLUISL-SNVBAGLBSA-N 294.108 2.291 0 1 CEAF COC[C@@H]1C(=O)C[C@@H]2[C@H]3CC[C@@H](C(=O)O)[C@@]12CC3(C)C 2356481727 ZSKXGGRFBGTYFO-DNTKXJSJSA-N 280.364 2.365 0 1 CEAF NC(=O)CSC[C@@H]1CNCC[C@@H]1c1ccc(Cl)cc1 28463031 ZAVZXAPSKRLFJQ-WCQYABFASA-N 298.839 2.252 0 1 CEAF C[C@@H](CCOc1c[nH]c2ccccc12)[C@H](O)CC(=O)O 2356760557 VBGXMGYLOMZFPU-GXFFZTMASA-N 277.320 2.409 0 1 CEAF O=C1NC(=O)[C@@]2(CCOc3ccc(-c4ccccc4)cc32)N1 26486590 WKIQDDVXHXRMLP-KRWDZBQOSA-N 294.310 2.171 0 1 CEAF O=C(O)CCCCCCCNC(=O)c1c(O)cccc1O 34051719 CMXWSGRDJPSEQH-UHFFFAOYSA-N 295.335 2.253 0 1 CEAF Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(O)[C@@H](O)CC[C@@H]12 40973744 OKPUBHQTELTBJD-UHDSXZAQSA-N 274.360 2.334 0 1 CEAF C[C@@H](O)Cc1nsc(Nc2ccccc2F)n1 82051725 SKORHBFRESUYGS-SSDOTTSWSA-N 253.302 2.344 0 1 CEAF CC(C)C[C@@H](N)[P@@](=O)(O)O[C@H](CC(C)C)C(=O)O 40457110 OHHQZQQOEBJJAY-ZJUUUORDSA-N 281.289 2.019 0 1 CEAF N[C@H](c1ccsc1)c1nc2ccc(CCO)cc2[nH]1 587025454 MIZKNGZTPSPMPQ-CYBMUJFWSA-N 273.361 2.207 0 1 CEAF Cc1[nH]c2ccc(F)c(Cl)c2c1C(=O)NCC(=O)O 587631781 UDDXXKINBNPMBW-UHFFFAOYSA-N 284.674 2.083 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(O)cn1)O2 587394358 UOANDWVYLYZFDA-AWEZNQCLSA-N 270.288 2.384 0 1 CEAF CN(C)C(=O)c1ccc2c(c1)[C@@]1(Cc3ccccc31)NCC2 962920555 BWDODKFDVDJBAB-IBGZPJMESA-N 292.382 2.334 0 1 CEAF Cc1[nH]nc2c1[C@H](c1ccccc1)c1c(O)nc(O)nc1O2 1772596855 PJUOMGIRRQNNML-JTQLQIEISA-N 296.286 2.205 0 1 CEAF C[C@H]1CCC[C@@H](Cc2c[nH]c3c(=O)[nH]c(N)nc23)C1 13798472 YUGANDNTRSYZMH-DTWKUNHWSA-N 260.341 2.202 0 1 CEAF C[C@@](O)(C(=O)Nc1ccccc1F)C(F)(F)F 13808638 BNXGTQISMJBPQJ-SECBINFHSA-N 251.179 2.078 0 1 CEAF O=C1CCC(CCC(=O)N2CC[C@@H]2c2cccs2)=NN1 19744382 DNHFUTCTKSPSJO-LLVKDONJSA-N 291.376 2.068 0 1 CEAF CC1CCN(C[C@@H](O)[C@]23CC[C@H](CC2=O)C3(C)C)CC1 169333707 LXPMSMCVVQPZKO-UNEWFSDZSA-N 279.424 2.475 0 1 CEAF O=C1[C@@H](O)c2ccccc2O[C@@H]1c1ccccc1O 169714692 ITWMNLFUWYQIPX-DZGCQCFKSA-N 256.257 2.128 0 1 CEAF Nc1nc2ccc(O)nc2n1-c1ccccc1Cl 118267319 NEIXUPDLVKEPHF-UHFFFAOYSA-N 260.684 2.362 0 1 CEAF Cc1nc2c(N)[nH]c(=NCCc3ccccc3)nc2s1 1857636884 YSKUWASMFFERQA-UHFFFAOYSA-N 285.376 2.053 0 1 CEAF COc1ccc2cccc([C@@H](O)CNC(C)=O)c2c1 13781766 MNUFAFDKEDBEAN-HNNXBMFYSA-N 259.305 2.018 0 1 CEAF CC[C@@H](O)CNC(=O)c1c(-c2ccccc2F)noc1C 775169 RQDGNLUGJMQPTQ-SNVBAGLBSA-N 292.310 2.290 0 1 CEAF Cc1c(Br)sc2c(C(N)=O)cnc(N)c12 103234549 XOCIKHBNJPNVBV-UHFFFAOYSA-N 286.154 2.048 0 1 CEAF CCc1ccccc1NC(=O)[C@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 64235756 HGQCEPSROLGLNZ-RFGFWPKPSA-N 289.331 2.066 0 1 CEAF OCC[C@H]1[C@@H]2CNC[C@]12c1ccc(Cl)c(Cl)c1 45365104 ZVZFXZCYKJIUGR-KWBADKCTSA-N 272.175 2.463 0 1 CEAF Cc1cnc(-c2cc(O)ccc2O)c2c1[C@@H](O)CC2 2356728959 YQOMGYYSWFJSPK-ZDUSSCGKSA-N 257.289 2.448 0 1 CEAF C1=NC[C@@]2(CN3CCC2CC3)NC=C1c1ccccc1 73138720 WKRQKXFXKPZUIP-KRWDZBQOSA-N 267.376 2.166 0 1 CEAF CC1(C)[C@H]2CC=C3C(=O)OC[C@@H]3[C@]2(C)CC[C@H]1O 85846249 BXRHNOVSIVSFJG-YFCNSXCBSA-N 250.338 2.293 0 1 CEAF in-man CCn1cc(C(=O)O)c(=O)cc1-c1ccc(N(C)C)cc1 196604303 AKBXSBHUDQHSJE-UHFFFAOYSA-N 286.331 2.299 0 1 CEAF C[C@@H]1C[C@@H]2C(=O)NC(=O)[C@H]2c2[nH]c3ccccc3c21 195462689 OLOSNFPZLRYELF-VFWDIBGWSA-N 254.289 2.031 0 1 CEAF C[C@H](Nc1c(C(N)=O)cnn2cccc12)C(C)(C)C 299822882 PNFSAIKBTUBIOW-VIFPVBQESA-N 260.341 2.280 0 1 CEAF COc1ccc2nc(-c3cccc(NC(N)=O)c3)[nH]c2n1 587242770 ZKMXMRKNSPLLKJ-UHFFFAOYSA-N 283.291 2.124 0 1 CEAF COC(=O)Nc1ccc(-c2nc3ncc[nH]c-3n2)cc1 587243691 OWKLSMGOGHJCGF-UHFFFAOYSA-N 269.264 2.150 0 1 CEAF COC(=O)c1cc2nc(CCc3cccc(O)c3)[nH]c2cn1 586896803 YPYDZZUBDHQMCF-UHFFFAOYSA-N 297.314 2.235 0 1 CEAF N=c1cc2nc([C@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c2c[nH]1 586883945 DYDWKPJOPXPZRE-UTLUCORTSA-N 268.320 2.009 0 1 CEAF COCC(=O)Cc1nc2cc(Cl)c(Cl)nc2[nH]1 587563311 QOIPBHOLKVBYOV-UHFFFAOYSA-N 274.107 2.023 0 1 CEAF C[C@]1(c2cc(O)ccc2N)NCCc2c(C(=O)O)cccc21 963119432 FBNGFQIMRPZUNO-KRWDZBQOSA-N 298.342 2.082 0 1 CEAF COCC[C@H]1C[C@@H]1c1cncc(N2CCCN(C)CC2)c1 1772655673 PGQPCQRMIKUJAS-YOEHRIQHSA-N 289.423 2.364 0 1 CEAF C[C@@H]1C=C2C(=O)OC[C@H]2[C@@H](O)[C@@H]2CC(C)(C)C[C@@H]12 14486964 WAZRIBIDVKNFFE-GIVNFFOOSA-N 250.338 2.149 0 1 CEAF endogenous,in-man CC(C)NC[C@H](O)COc1cccc2cc(O)ccc12 26837668 LMAJNTFMXMHOBQ-AWEZNQCLSA-N 275.348 2.283 0 1 CEAF c1ccc(CN[C@@]23O[C@@H]4[C@H]5[C@H]6C[C@@H]([C@@H]52)[C@@H]2[C@H]6[C@@H]4[C@@H]23)cc1 100659682 AVESFRBKERIICX-UUPOJOJMSA-N 265.356 2.259 0 1 CEAF O=S(=O)(NCCCCCc1c[nH]cn1)c1ccccc1 26269234 WUIRNQQQYSVJMO-UHFFFAOYSA-N 293.392 2.101 0 1 CEAF Nc1cc([C@@H]2CCCNC2)nc2c(-c3ccoc3)cnn12 66099495 RHSKGYLLXUHXJP-SNVBAGLBSA-N 283.335 2.039 0 1 CEAF COc1ccc2[nH]c3c(c2c1)[C@@H](C)CN[C@H]3C(=O)O 28948139 IGCZCYUOHYYYTG-WPPNPWJKSA-N 260.293 2.009 0 1 CEAF N=C(N)Nc1ccc(CNC(=O)OCc2ccccc2)cc1 28869394 NXBMHZOVQPKBKA-UHFFFAOYSA-N 298.346 2.418 0 1 CEAF in-vivo O=C(c1cc(-c2ccccc2)co1)N1C[C@@H]2CNC[C@@H]2C1 114154362 VZTZBWKJSNARCS-GASCZTMLSA-N 282.343 2.238 0 1 CEAF CCNC(=O)Oc1cccc2c1OC[C@H]1CCN(C)[C@H]21 28461953 OZZLFEZFCLBCIV-MFKMUULPSA-N 276.336 2.180 0 1 CEAF CC(C)C(=O)C(=O)NCCc1c[nH]c2ccccc12 28764433 VXMDLLVFEJWKAC-UHFFFAOYSA-N 258.321 2.052 0 1 CEAF C[C@@H]1[C@@H]2CC=C3COC[C@@H]3O[C@]2(C)CC[C@]1(C)O 2356815068 COJIKWHAFLDDBV-QPGZIWCOSA-N 252.354 2.288 0 1 CEAF Cc1cccc(C)c1NC(=O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)O 28863932 LRKWFRJCGMRXJY-UMSGYPCISA-N 289.331 2.120 0 1 CEAF O=C(CCc1nnnn1-c1ccccc1)Cc1ccccc1 49036768 FPYZSRILLJGVMX-UHFFFAOYSA-N 292.342 2.407 0 1 CEAF in-vivo O[C@H](c1nc2ncc[nH]c-2n1)c1ccccc1Cl 587058766 JJUQERISRGFNCW-VIFPVBQESA-N 260.684 2.040 0 1 CEAF COc1nccc2nc(-c3cc(F)c(N)c(F)c3)[nH]c12 587134294 FNWZXSZNCHAPEI-UHFFFAOYSA-N 276.246 2.494 0 1 CEAF CC(C)C[C@@H]1Cc2cc3c(O)nc(O)nc3nc2C1 587562159 QEJSURGBDWUZLV-MRVPVSSYSA-N 259.309 2.197 0 1 CEAF N[C@@H](N=O)c1ccc2[nH]c(-c3ccc(CO)cc3)nc2c1 586895279 DAFRENWKYXSNAP-AWEZNQCLSA-N 282.303 2.446 0 1 CEAF CC(=O)c1ccc2nc(-c3nn(C)c(O)c3F)[nH]c2c1 587155630 NATZANDFDUFCEA-UHFFFAOYSA-N 274.255 2.011 0 1 CEAF Cc1nccc2[nH]c(-c3cccc(NC(N)=O)c3)nc12 587242357 QZAIZHUIXKYPFY-UHFFFAOYSA-N 267.292 2.424 0 1 CEAF CC(C)(CC(=O)O)Cc1nc2cccc(C(=O)O)c2[nH]1 587956321 WWHBBYNZLQKQBH-UHFFFAOYSA-N 276.292 2.305 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)CC[C@H](C(F)F)CC3 587368664 UQTJBYWGMRIEPP-ZCFIWIBFSA-N 281.262 2.196 0 1 CEAF CCOC(=O)[C@@]1(CC(C)=O)NCCc2cc(C)c(F)cc21 962381618 YVHBHWQVDKKKIR-INIZCTEOSA-N 293.338 2.017 0 1 CEAF CCCCCCSc1nc(=O)cc(C(=O)OC)[nH]1 204251191 FWJIZYWDHQXSEN-UHFFFAOYSA-N 270.354 2.229 0 1 CEAF CCNS(=O)(=O)c1ccc(NC2CCCCC2)c(N)c1 1772589632 XYKMYJCHTSIOQC-UHFFFAOYSA-N 297.424 2.312 0 1 CEAF Cc1cc(O)c2c(c1)[C@@H](O)Oc1cccc(O)c1C2=O 13373324 JLEOTFZRJGKSAD-HNNXBMFYSA-N 272.256 2.021 0 1 CEAF C[C@H]1[C@H]([C@@]2(C)CC[C@@H](C(C)(C)O)O2)CC[C@@]1(C)O 14951309 CTTSYRDQSMAGNT-SZWZKDINSA-N 256.386 2.492 0 1 CEAF Cc1ccc(-n2c(O)cc(Sc3nnc[nH]3)c2O)cc1 169689065 LGCNSJJXDGQCES-UHFFFAOYSA-N 288.332 2.466 0 1 CEAF CCCCNC(=O)[C@@H]1CCCN1C(=O)NC1CCCCC1 4934430 XYCVZMQNTKFWAV-AWEZNQCLSA-N 295.427 2.409 0 3 CEAF Cc1ccc2nc([C@@](O)(CO)c3ccccc3)n(C)c2c1 1857586312 AGJTZOKXYHOTNC-QGZVFWFLSA-N 282.343 2.110 0 1 CEAF N[C@@]1(Cc2ccccc2)CCCc2[nH]c(=O)ccc21 4626940 GVPVCSJUJQHDFL-MRXNPFEDSA-N 254.333 2.108 0 1 CEAF Cc1ccc(C)n1Nc1ccc(N2CCCC2)nn1 26019848 CCNHQLVHFQKOGW-UHFFFAOYSA-N 257.341 2.370 0 1 CEAF CN1CCN([C@H](c2ccccc2)c2ccns2)CC1 28250384 VHOWLFIVWLOQAG-OAHLLOKOSA-N 273.405 2.480 0 1 CEAF CC(C)c1nn2ccccc2c1C1=NNC(=O)C[C@H]1C 3986058 FBMGIJYUJOIVIO-SNVBAGLBSA-N 270.336 2.318 0 1 CEAF CCCN(CCCO)[C@@H]1CCc2c(O)cccc2C1 28004605 CGFDFJBWSBSENH-CQSZACIVSA-N 263.381 2.344 0 1 CEAF CC1(C)C(=O)Nc2ccc(C3=NNC(=O)SCC3)cc21 29463370 REDZFGKGGKHKBJ-UHFFFAOYSA-N 289.360 2.467 0 1 CEAF Cc1ccc(C)n1Nc1ccc(N2CCSCC2)nn1 26018916 XIACRPIWFMVZJO-UHFFFAOYSA-N 289.408 2.323 0 1 CEAF CO[C@H]1CC[C@@]23CCN(Cc4cc5c(cc42)OCO5)[C@H]3C1 2356716393 LKAUCYJQKPWYRZ-AFAVFJNCSA-N 287.359 2.440 0 1 CEAF COC1=CN(C)C=C2[C]1C(O)=C(C)C(OC)=C2O 2356811219 GLAQKPQSAANTDY-UHFFFAOYSA-N 250.274 2.140 0 1 CEAF C[C@H](CO)[C@]1(O)CC[C@]2(C)CCC[C@@](C)(O)[C@H]2C1 2356862074 UWRJCJGXGBHOLO-FQKPHLNHSA-N 256.386 2.087 0 1 CEAF COCC1=CC[C@H](O)[C@@]2(C)CC[C@H](C(C)C)[C@@H]2[C@H]1O 34572350 ANVPCBOTQZGVJG-DGADGQDISA-N 268.397 2.373 0 1 CEAF biogenic,in-vitro Cc1ccc([C@@H]2C[C@H]3CC[C@@H]([C@@H]2C(N)=O)N3C)cc1 36271089 JUCKUCRGESCGCX-CBBWQLFWSA-N 258.365 2.047 0 1 CEAF NCCNc1cc2c(NC3CCCCC3)ncnc2cn1 40379459 LZBYMXZGKZKUKM-UHFFFAOYSA-N 286.383 2.140 0 1 CEAF NCCc1c2c(c(Br)c3c1OCCC3)OCC2 40938869 KMZDCEBLJLWKDZ-UHFFFAOYSA-N 298.180 2.210 0 1 CEAF [O-][n+]1nc2ccnn2c2cc(-c3ccccc3)ccc21 40940613 ARFVVSJDEBUJFR-UHFFFAOYSA-N 262.272 2.183 0 1 CEAF Fc1cnc(Nc2ccc([C@H]3CNCCO3)cc2)nc1 149964669 OJKOPJUKSFUEBT-CYBMUJFWSA-N 274.299 2.020 0 1 CEAF COc1cccc(CN[C@]23O[C@H]4[C@@H]5[C@H]6C[C@H]([C@@H]52)[C@H]2[C@H]3[C@H]4[C@H]62)c1 253673881 BVSAGBIUPBGQAE-PTDNPXRZSA-N 295.382 2.268 0 1 CEAF O=C1CC[C@@H]2OC[C@@H](Cc3c[nH]c4ccccc34)N12 299834104 BHIFMMCFHOGAGC-ABAIWWIYSA-N 256.305 2.058 0 1 CEAF Cc1ccnc2[nH]c(-c3cnc([C@@H](C)O)s3)nc12 587022633 SRJFFLAHYYFUPW-SSDOTTSWSA-N 260.322 2.443 0 1 CEAF Oc1nc(O)c2ccc(-c3cc(F)cnc3Cl)nc2n1 587370947 YZRBNYSWCFDQSC-UHFFFAOYSA-N 292.657 2.291 0 1 CEAF CN=c1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c[nH]1 587387347 PFLGEAQSAJACGJ-CQSZACIVSA-N 283.331 2.142 0 1 CEAF O=c1ccn(Cc2ccccn2)c(C(F)(F)F)c1 957615224 LZNCJRUFLMUOOV-UHFFFAOYSA-N 254.211 2.310 0 1 CEAF CCN(CC)CC[C@]1(C)NCCc2c(C(=O)O)cccc21 963128497 ATDZNOLQULDLBP-KRWDZBQOSA-N 290.407 2.478 0 1 CEAF CCC[C@](O)(Cn1cncn1)c1ccc(F)cc1F 217410428 MYMDQSPIKOLZAO-ZDUSSCGKSA-N 267.279 2.244 0 1 CEAF N=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1C1CC1 1772587577 ZSEXHBSKWDIFHS-UHFFFAOYSA-N 291.354 2.459 0 1 CEAF CC1=C[C@@H](O)CC(C)(C)[C@]1(O)/C=C/C(C)=C/C(=O)O 13303509 MWGXQVSTMXPXIW-MTVIKRNASA-N 266.337 2.042 0 1 CEAF endogenous,in-man O=c1c(-c2cccc(F)c2)nc2cncnc2n1C1CC1 4238398 QDVGAJNJMMEPFU-UHFFFAOYSA-N 282.278 2.328 0 1 CEAF CC(C)c1cc(C(=O)N2CC[C@H](Nc3ccccn3)C2)n[nH]1 1857628540 BNBACRJYRCHOJC-LBPRGKRZSA-N 299.378 2.255 0 1 CEAF CC(=O)N[C@H](C(=O)NCc1ccccc1)c1ccc(C)o1 13128 FMXRXBXPZSEKCO-HNNXBMFYSA-N 286.331 2.082 0 1 CEAF CC(=O)N[C@@H](C(=O)NCc1ccccc1)c1ccsc1 13900651 ZXOUJKZTYIKUBQ-CQSZACIVSA-N 288.372 2.242 0 1 CEAF c1ccc(C[C@H]2CN[C@@H](Cc3ccccc3)N2)cc1 28238068 UCTDUHRRUZUUBA-DLBZAZTESA-N 252.361 2.359 0 1 CEAF C[C@H](C(=O)O)[C@H]1CC[C@@H](C)[C@H]2CCC(=O)[C@]2(C)C1=O 2356507242 RDLJNIQETLKNTC-HMACKLAMSA-N 266.337 2.308 0 1 CEAF CC(C)(O)[C@]12CC[C@@](C)(O1)[C@@H]1CC[C@](C)(O)[C@@H]1C2 2356641182 HLMKZPFNWBGPSS-GBIGGCNCSA-N 254.370 2.246 0 1 CEAF COc1ccc(/C=C/NC(=O)c2cccnc2)c(OC)c1 212034199 OXXAVEWPQAMVRR-VQHVLOKHSA-N 284.315 2.500 0 1 CEAF CC[C@@H](C(N)=O)N1C[C@@H](c2ccc(N=[N+]=[N-])cc2)CC1=O 34040370 XHGBFFLVARRQMJ-JQWIXIFHSA-N 287.323 2.208 0 1 CEAF CC(C)N1CC[C@](C)(c2nc3c(C(N)=O)cccc3[nH]2)C1 40431359 MXVHYHSXVGUFLG-INIZCTEOSA-N 286.379 2.034 0 1 CEAF CN(C=O)Cc1cc2c(cc1-c1ccc(O)cc1)OCO2 84731847 PXJNBWKMOFVYFV-UHFFFAOYSA-N 285.299 2.376 0 1 CEAF Cn1ccc(CC(=O)c2cc(Oc3cccnc3)ccn2)n1 96178132 TXMMQCPLHCDNCB-UHFFFAOYSA-N 294.314 2.428 0 1 CEAF C[C@@H]1[C@@H](O)O[C@H]2CCC3=C[C@@H](O)C[C@H](C)[C@@]3(C)[C@H]21 96085421 TTXJNGFMQRHAHH-SPYYHPLRSA-N 252.354 2.083 0 1 CEAF in-vitro C=Cc1cc(C(=O)O)c2cnn(Cc3ccncc3)c2n1 95581067 NLWLXPLCMWPLHV-UHFFFAOYSA-N 280.287 2.216 0 1 CEAF CN(C)C(=O)Cc1nc2cccc(C(F)(F)F)c2[nH]1 587197342 NNPKWVYKPDNTMA-UHFFFAOYSA-N 271.242 2.212 0 1 CEAF O[C@H](c1nc2ccc(F)c(F)c2[nH]1)C1CCOCC1 586912678 FWXXWFQUIOJNHX-LBPRGKRZSA-N 268.263 2.301 0 1 CEAF CCC1([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)COC1 587413140 QBKWVBAFYFAHBZ-ZDUSSCGKSA-N 261.321 2.338 0 1 CEAF Nc1ncc(Cl)nc1-c1nc2c(F)cnc(Cl)c2[nH]1 587088121 RYXKEHJHSPUUSR-UHFFFAOYSA-N 299.096 2.443 0 1 CEAF O=C1O/C(=C/c2nc3cnncc3[nH]2)c2ccccc21 586907791 XGHQCEGDEOTQDT-LFYBBSHMSA-N 264.244 2.021 0 1 CEAF CCC[C@@H]1CCc2nc3nc(O)nc(O)c3cc2C1 587561780 LBBMJNTYAKQEFZ-MRVPVSSYSA-N 259.309 2.341 0 1 CEAF CC(C)c1nn(C)c2c1[C@@H](c1cc(C3CC3)[nH]n1)NCC2 962924224 WODQXJZHVQBMFJ-MRXNPFEDSA-N 285.395 2.379 0 1 CEAF c1cc(CN2CCSCC2)oc1CN1CCSCC1 165190093 XPEMYMOIFFZAPP-UHFFFAOYSA-N 298.477 2.377 0 1 CEAF Nc1cc([C@@H]2NCCc3c(C(=O)O)cccc32)ccc1F 963118102 AAQJEIMLGUXIMB-HNNXBMFYSA-N 286.306 2.341 0 1 CEAF COc1nc2n[nH]c(N)c2c(-c2ccccc2)c1C#N 145526916 FAMWQQFPJIMQFE-UHFFFAOYSA-N 265.276 2.087 0 1 CEAF O=c1c(-c2ccc3c(c2)OCO3)cnc2ccccn12 1772633508 OSHBZXSHEIDNMX-UHFFFAOYSA-N 266.256 2.090 0 1 CEAF COCCC(=O)N1[C@@H](C)c2ccccc2NC[C@H]1C 1772624311 KHEIOPIPTVWIME-NEPJUHHUSA-N 262.353 2.427 0 1 CEAF Oc1nc(SCc2ccc(F)cc2)c2ncnc-2[nH]1 5974113 GXSIAWJMVZLLPZ-UHFFFAOYSA-N 276.296 2.442 0 1 CEAF CC1(C)[C@@H]2CC[C@@H](C2)[C@@]1(C)NC(=O)CN1CCCC1 5000558 ZDNKVMDVRGYNRM-DVOMOZLQSA-N 264.413 2.413 0 1 CEAF CC(C)N1CCC[C@H]1c1nc2ccc(F)c(C(N)=O)c2[nH]1 1857583295 UHQHKVJTPBAMHS-NSHDSACASA-N 290.342 2.346 0 1 CEAF c1cnc2c(c1)nc1n2[C@H](CNC2CCCCC2)COC1 2356342307 OZWPQFDHNZLMRR-CYBMUJFWSA-N 286.379 2.425 0 1 CEAF COC1=CC(C=CC=CC(=O)N2CCCCC2)=CC[C@@H]1O 2356285148 PUYWOMGLUNDEFM-HNNXBMFYSA-N 289.375 2.333 0 1 CEAF Cc1cc(-c2ccccc2)c(=N)n(CCCC(=O)O)n1 100640678 CFGBNDMYCLEAFH-UHFFFAOYSA-N 271.320 2.203 0 1 CEAF O=c1[nH]cnc2cc3[nH]c(NCc4cccs4)nc3cc12 58638515 FVWYYSMTACIDCC-UHFFFAOYSA-N 297.343 2.473 0 1 CEAF in-vitro O=C1NN=C[C@H]2c3cc(OCc4ccccc4)ccc3N[C@H]12 28820161 RJZNWBRMWNTBEA-HOCLYGCPSA-N 293.326 2.259 0 1 CEAF CCOC(=O)c1cc2c(c[n+]1C)[nH]c1ccccc12 26716052 RZQHJKKPTIMLFO-UHFFFAOYSA-O 255.297 2.322 0 1 CEAF CC(=O)O[C@@H]1C2=C(CO)CC[C@H](O)[C@]2(C)CC[C@H]1C(C)C 2356736627 BOPJGUMWEZGIBT-OTRWWLKZSA-N 296.407 2.434 0 1 CEAF C[C@H](c1ccccc1)n1cnc2ccncc2c1=O 32547765 ZBUJYYIMIOBQBU-LLVKDONJSA-N 251.289 2.401 0 1 CEAF COC(=O)[C@H](C)Nc1cc(-c2ccccc2)ncn1 82161810 RCODXQLKYCURRW-JTQLQIEISA-N 257.293 2.117 0 1 CEAF CC1(C)[C@H]2CC3=N[C@H](CCC(=O)O)C(=O)O[C@]3(C)[C@@H]1C2 653825234 IZFSYRBRNRJXAX-JLMZIUSGSA-N 279.336 2.042 0 1 CEAF COc1cc2c3c(c1)O[C@](C)(C[C@@H](C)C(=O)O)[C@@H](C2)C3=O 587447358 QUQROMSNDOKROE-OEODGHQXSA-N 290.315 2.312 0 1 CEAF COc1ccc2nc([C@@H](C)n3cc(Cl)cn3)[nH]c2n1 587082119 KUXAYANICMVGGB-SSDOTTSWSA-N 277.715 2.426 0 1 CEAF Cc1nccc2[nH]c(C(C)(C)SCC(=O)O)nc12 586958952 IXJSJUFYWPLVJN-UHFFFAOYSA-N 265.338 2.319 0 1 CEAF Oc1nc(O)c2ccc(-c3ncc(Cl)cc3F)nc2n1 587368080 HSZQDGVDTNCCPO-UHFFFAOYSA-N 292.657 2.291 0 1 CEAF C[C@]1(C[C@H]2CCCO2)NCCc2c(C(=O)O)cccc21 963129527 GGONAXXUSBEWDX-BDJLRTHQSA-N 275.348 2.315 0 1 CEAF O=c1c2c[nH]nc2nc(S)n1-c1ccccc1Cl 13520574 LSTGHYWASJWJHG-UHFFFAOYSA-N 278.724 2.051 0 3 CEAF c1cncc(-c2ccccc2OCC2=NCCN2)c1 13437797 VARULOWOKPYQRB-UHFFFAOYSA-N 253.305 2.129 0 1 CEAF CCCCn1c(=O)c2c(ncn2C)c2cccnc21 13731339 XWCPJDLITHFYQE-UHFFFAOYSA-N 256.309 2.083 0 1 CEAF CCN(CC)C(=O)c1ccccc1OCc1c[nH]cn1 13860603 ATKNWVZEWKNQHH-UHFFFAOYSA-N 273.336 2.471 0 1 CEAF CCCCCC[C@H]1O[C@]23O[C@@H]1CC[C@@H]2[C@@H](O)CC[C@@H]3O 169466472 GBDGOAVPCDIMFE-UKRFAEJPSA-N 284.396 2.363 0 1 CEAF Cn1ccc2ncnc(N[C@H]3CC[C@H](N(C)C)CC3)c21 1857655398 LVEANWTYTQIIGW-HAQNSBGRSA-N 273.384 2.253 0 1 CEAF CC=C(C)C(=O)O[C@@H]1C[C@H]2C[C@@H](OC(=O)CC)[C@@H](C1)N2C 2356461309 AUZMUMNBZCSKGT-REWJHTLYSA-N 295.379 2.053 0 1 CEAF O=C(c1ccco1)N1CCC2(CC1)CN(c1ccccn1)C2 3955850 PGFJVZHSKZINFF-UHFFFAOYSA-N 297.358 2.417 0 1 CEAF C[C@H]1N=CN=C1CN1CCc2c(c3ccccc3n2C)C1=O 102824600 VRRMQFBNYVHDIL-LLVKDONJSA-N 294.358 2.048 0 1 CEAF CO/C(O)=C1\C(C)=Nc2ncnn2[C@H]1c1ccc(C)o1 101483431 CYVVNRITJWAXOP-OCUQMRJBSA-N 274.280 2.291 0 1 CEAF C[C@]12C[C@@H]3OC(=O)[C@]4(C)CCC[C@@](C)([C@H]34)[C@H]1CC(=O)O2 2356488926 DJAOAMDRXOFIBC-JGVWZZTMSA-N 278.348 2.450 0 1 CEAF CC1=C[C@]2(O)CC(C)(C)C[C@@]23O[C@@]1(O)CC[C@H]3C 2356619904 YCTDLGNLUVIXEV-KJEVXHAQSA-N 252.354 2.371 0 1 CEAF N[C@H](Cc1ccc(OCCc2ccccc2)cc1)C(=O)O 33614054 IOHMHOLSWMBGPD-MRXNPFEDSA-N 285.343 2.263 0 1 CEAF CC(C)CCN1CC[C@@](C)(NC(=O)c2ccccc2)C1=O 36389146 ZYWHGEOFWOEUCA-QGZVFWFLSA-N 288.391 2.454 0 3 CEAF CC(C)c1[nH]nc2c1[C@@H](c1ccc3c(c1)OCO3)NC2=O 199730380 FTQAQBBVCQTTCC-CYBMUJFWSA-N 285.303 2.095 0 3 CEAF N=C(N)c1ccc(NCc2cccc(C(=O)O)c2)cc1 45191278 QFUXGMMSUAIVHV-UHFFFAOYSA-N 269.304 2.281 0 1 CEAF OC[C@@H]1CCCN(c2ncnc3[nH]c4ccc(O)cc4c23)C1 221379480 NVFOVPXJIICNOJ-SNVBAGLBSA-N 298.346 2.025 0 1 CEAF CC[C@@H]1CN([C@H](C(=O)O)c2ccccc2)[C@@H](C)CN1C 95884315 IOJDJMKTHGHTFT-CFVMTHIKSA-N 276.380 2.227 0 1 CEAF CCc1cccn1S(=O)(=O)c1ccc(OC)cc1 95593868 JIJZTDZMJBVTKR-UHFFFAOYSA-N 265.334 2.296 0 1 CEAF C[C@@H]1OC2(CCN(C)CC2)[C@@H]2SCCS[C@H]12 253690037 CLBMZHWOOZFUDG-HBNTYKKESA-N 259.440 2.087 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CN)(C(C)(C)C)O2 587389494 KVKBAJSKJYRIDT-OAHLLOKOSA-N 262.353 2.286 0 1 CEAF CC[C@H](C)[C@@H]1Cc2cc3c(O)nc(O)nc3nc2C1 587561543 JIMBASLXTKXUTE-JGVFFNPUSA-N 259.309 2.197 0 1 CEAF Cc1cc(-c2ccc3c(O)nc(O)nc3n2)cc(C)n1 587556677 CKUMAQVLXGPIEF-UHFFFAOYSA-N 268.276 2.115 0 1 CEAF O=C(O)c1cc2nc(CCOCC3CC3)[nH]c2cc1F 587783034 DKJNNDAHNGWMLE-UHFFFAOYSA-N 278.283 2.369 0 1 CEAF C=C1C=C(NN)n2ncc(-c3ccc(Cl)cc3)c2N1 957611459 ZRCHXXZPRZNIED-UHFFFAOYSA-N 273.727 2.404 0 1 CEAF CC(=O)[C@H](C)[C@@]1(c2ccccc2)c2nn(C)cc2CCN1C 963953973 DZBVIHJZCDGZIW-SCLBCKFNSA-N 297.402 2.377 0 1 CEAF Cc1sc2nnn(-c3ccccc3)c(=O)c2c1C 1857603795 IHMDGEVYIPRDQP-UHFFFAOYSA-N 257.318 2.459 0 1 CEAF CC(=O)OCCCC[C@H]1C[C@H]2CC[C@H]3C[C@@H](C)N=C(N1)N32 1772573316 WYRSWGILVHEHML-UQOMUDLDSA-N 293.411 2.063 0 1 CEAF Fc1cccc2nc(N3CCNCC3)c3cccn3c12 13766149 WTIHQLOVALBPDM-UHFFFAOYSA-N 270.311 2.036 0 1 CEAF CC[C@@H](C)NC1=NS(=O)(=O)c2sc(Cl)cc2N1 13491160 KGNPNVWVGXSHJT-RXMQYKEDSA-N 293.801 2.260 0 1 CEAF O=C1[C@H](O)c2ccccc2O[C@@H]1c1ccccc1O 169714693 ITWMNLFUWYQIPX-UKRRQHHQSA-N 256.257 2.128 0 1 CEAF c1ccc(C(CNC2=NCCN2)c2ccccc2)cc1 12989 WNDHOTXNLWWJNT-UHFFFAOYSA-N 265.360 2.367 0 1 CEAF CC1(C)[C@H](O)CC[C@@]23CO[C@@H]4OCC(=CC[C@@H]12)[C@H]43 100779628 DJJQAEJJUDCQHY-IHWVXMPCSA-N 250.338 2.103 0 1 CEAF endogenous,in-man CCc1nnc2n1N=C(c1ccccc1)[C@H](OC)S2 103174329 TTZZFHCSUDMIIM-GFCCVEGCSA-N 274.349 2.171 0 1 CEAF CC1=C[C@@H]2Cc3nc(O)ccc3[C@@](N)(C1)/C2=C/CF 100798112 AZAOSNMYUNDFCA-CGRRHAKOSA-N 260.312 2.359 0 1 CEAF CC(=O)NCCNc1nc(NC(C)C)nc2ccsc12 61903344 ODFOGKPTFWSTQK-UHFFFAOYSA-N 293.396 2.060 0 3 CEAF O=C1c2ccccc2C(=O)N1[C@H]1CC(c2ccoc2)=NO1 66073669 MPLIZXJUJHPEKV-CYBMUJFWSA-N 282.255 2.026 0 1 CEAF Cc1c(C(=O)O)c(C(=O)NC(C)(C)C)nn1C(C)(C)C 34488658 BJTDVBDMDLTKLB-UHFFFAOYSA-N 281.356 2.173 0 1 CEAF CC(=O)Nc1nc2ccc(-c3sc(C)nc3C)cn2n1 84671496 ACSTVTRCQUFXES-UHFFFAOYSA-N 287.348 2.428 0 1 CEAF Cc1ccc(C)n1-c1cc(C(=O)O)ccc1C(=O)O 145174119 TWEVLIKHIXKFLK-UHFFFAOYSA-N 259.261 2.491 0 1 CEAF Cc1cc2cc(OC(=O)c3nccnc3N)ccc2[nH]1 618010014 NUOJUJNTHWUBLB-UHFFFAOYSA-N 268.276 2.068 0 1 CEAF CC(=O)O[C@]12CCCCC[C@@H]1[C@@]1(O)[C@@H]2CCCC[C@H]1O 263600846 KLSOYLIJHFMGMW-UYJHQMFVSA-N 282.380 2.164 0 1 CEAF COc1ccc(-c2cncc(N3C[C@@H]4C[C@H](C3)N4)c2)cc1 473149620 JJXQGWFZIIEKTK-GASCZTMLSA-N 281.359 2.308 0 1 CEAF CC(=O)Nc1ccc([C@@H]2N[C@@H](C(=O)O)CC[C@H]2C)cc1 299813108 ROKAEAVGHPIHCA-OWYVNGRQSA-N 276.336 2.159 0 1 CEAF Cc1ccc(/C=C/c2nc3c(O)nc(O)nc3[nH]2)cc1F 587146389 KHIQQDBKKKEZQN-SNAWJCMRSA-N 286.266 2.382 0 1 CEAF Nc1cccc(O)c1-c1nc2cc3c(cc2[nH]1)OCO3 587251131 ZSMMXJPKHHOQFN-UHFFFAOYSA-N 269.260 2.246 0 1 CEAF Nc1cccc(-c2nc3cc4c(cc3[nH]2)OCO4)c1C(=O)O 587250988 VUJIGTOTBXUPCE-UHFFFAOYSA-N 297.270 2.239 0 1 CEAF FC(F)(F)c1ccn(CCc2nc3cnccc3[nH]2)n1 587118498 NOJDYVJDZWQBIH-UHFFFAOYSA-N 281.241 2.416 0 1 CEAF COC(=O)c1ccnc2[nH]c([C@@H]3C[C@H]4C=C[C@@H]3C4)nc12 587966817 GYHGZLMRXUOYCR-IQJOONFLSA-N 269.304 2.424 0 1 CEAF CC[C@@]1(c2cncn2C)NCCc2c1c(C(C)C)nn2C 962904111 BMOGXJZHGDPCRO-INIZCTEOSA-N 287.411 2.076 0 1 CEAF COc1cc(O)c(C(=O)c2cccc(O)c2)c(OC)c1 14725504 BGGQJSYKMBVXSB-UHFFFAOYSA-N 274.272 2.346 0 1 CEAF biogenic,in-vitro CN(CCc1cn[nH]c1)C[C@H]1CCCN(c2ccccn2)C1 19741710 YOPZCKOYAZNORS-MRXNPFEDSA-N 299.422 2.196 0 1 CEAF Nc1nc(-c2cccc(F)c2)c2ccnc(O)c2n1 169327247 CEIUFTLDWJAUPO-UHFFFAOYSA-N 256.240 2.119 0 1 CEAF CC(=CCc1c(O)cc(O)c(C(=O)C(C)C)c1O)CO 2356306796 SBYBNAFMWDSKKJ-UHFFFAOYSA-N 280.320 2.123 0 1 CEAF CC(C)O[C@H]1Sc2nncn2N=C1c1ccccc1 103174788 NUNQEYWYKMMYJP-LBPRGKRZSA-N 274.349 2.387 0 1 CEAF COC(=O)C(C)=C[C@H](C)C[C@H](C)C[C@](C)(O)[C@@H](C)O 2356416721 CKWFXHNQQBEUKJ-OICBVUGWSA-N 272.385 2.290 0 1 CEAF CN1C(=O)CN(CCc2ccccc2)C(=O)c2ccccc21 28818462 XSPNCIQZGGDMOR-UHFFFAOYSA-N 294.354 2.348 0 1 CEAF CCNc1ncnc2c1c(C(=N)S)cn2COCC 27101344 YWALJDJZRPWKSV-UHFFFAOYSA-N 279.369 2.112 0 1 CEAF CC1(C)[C@@H]2CC[C@]3(C)OC(=O)CC[C@H]3[C@@H](C(=O)O)[C@@H]21 2356583608 AFMMLDAVYSFRHS-UGCTXDRPSA-N 266.337 2.465 0 1 CEAF Cc1ccc(C2(CN3CCCC3)CCNCC2)nc1 65366024 HKLMAUARBDVQHE-UHFFFAOYSA-N 259.397 2.107 0 1 CEAF CCOC(=O)c1nc(O)c2c(C)c(C(C)=O)sc2n1 78062058 KLQFVAQDXLJYKA-UHFFFAOYSA-N 280.305 2.085 0 1 CEAF Cn1nccc1CC(=O)NCc1ccc(F)cc1Cl 95565447 OYVGLTSICZBWHV-UHFFFAOYSA-N 281.718 2.072 0 1 CEAF COc1ccccc1-c1cn(C)c2ncnc(N)c12 473081756 CYTMDQAWGCJEJN-UHFFFAOYSA-N 254.293 2.226 0 1 CEAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(CO)N1 587829474 XEJVGXPPZCNCRO-MADCSZMMSA-N 288.160 2.330 0 1 CEAF COc1cc2nc(C[S@](=O)CC3CC3)[nH]c2cc1F 586959694 PGJYMGBOZCLIDL-LJQANCHMSA-N 282.340 2.369 0 1 CEAF Cc1c(Br)cnc2[nH]c([C@H]3CC[C@@H]3N)nc12 587247373 ZTWFEZPDFCQMDY-XPUUQOCRSA-N 281.157 2.234 0 1 CEAF O=c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]c1=O 13743980 HRROTSCWLAUBQZ-UHFFFAOYSA-N 298.142 2.254 0 1 CEAF CCNC[C@]1(C)[C@H]2CC[C@H](C)[C@@]13C[C@H](O)C(C(=O)O)=C3C2 2356366021 YAVYSCFWBRLOLV-GPMVNZHBSA-N 293.407 2.184 0 1 CEAF CC(=O)OC[C@]12CC[C@H](O)[C@]1(C)CC[C@@H]1[C@H]([C@H]2O)C1(C)C 2356387747 GOXFTFFAECYLDT-WQXBFISLSA-N 296.407 2.124 0 1 CEAF CC[C@H](C)NC(=O)Cn1ncc2c(=O)oc3ccccc3c21 6770925 RJHVZWMSMBWQGH-JTQLQIEISA-N 299.330 2.057 0 1 CEAF CC[C@H](NC(C)C)[C@@H](O)c1cc(O)cc2c1CCC(=O)N2 27658057 MSTSZSGSSQSBKK-BBRMVZONSA-N 292.379 2.087 0 1 CEAF Fc1cccc(CN[C@@]23O[C@@H]4[C@H]5[C@H]6C[C@@H]([C@@H]52)[C@@H]2[C@H]6[C@@H]4[C@@H]23)c1 101309766 BKYSPAJPVPEZOE-UUPOJOJMSA-N 283.346 2.398 0 1 CEAF CSc1nccn1-c1ccc(C2=NNC(=O)CC2)cc1 29211374 UWTUHXUUJUGZOT-UHFFFAOYSA-N 286.360 2.208 0 1 CEAF OC[C@@H](C=Cc1ccc(O)cc1)[C@H](O)c1ccc(O)cc1 2356621374 ZCEJMYRSDSVCRY-RHSMWYFYSA-N 286.327 2.453 0 1 CEAF Cc1nc2nc(N3CCc4ccccc4C3)ccc2[nH]c1=O 82231666 AQBAMNWSXLRFEL-UHFFFAOYSA-N 292.342 2.189 0 1 CEAF COc1cc2c3c(c1)O[C@H](C1=COCC1)[C@@H](C2)C3=O 587453384 OCWLDSVSHMGQIP-XHDPSFHLSA-N 258.273 2.115 0 1 CEAF Clc1ccc(Cc2cc3c(nn2)CCNCC3)cc1 1857611111 YKNGCWMRKPURKE-UHFFFAOYSA-N 273.767 2.409 0 1 CEAF CCCc1noc(CN(CC2CC2)C[C@@H]2CCCO2)n1 11662111 LFUAGGHXLIOFBF-ZDUSSCGKSA-N 279.384 2.413 0 1 CEAF c1nc(NC2CCCC2)c2ncn([C@H]3CCCO3)c2n1 13824416 TUVGYRDIFYXEIF-LLVKDONJSA-N 273.340 2.490 0 1 CEAF CC(C)C[C@@H](C(=O)O)N1C(=O)[C@H]2CC(Cl)=CC[C@H]2C1=O 19773393 ZWGQYPYNNLAWSN-VWYCJHECSA-N 299.754 2.003 0 1 CEAF C[C@H]1O[C@@H](COCc2ccccc2)Cc2n[nH]c(O)c21 169304188 GHECSRYOMHDBEL-ZYHUDNBSSA-N 274.320 2.334 0 3 CEAF COc1ncc(-c2cc(C=O)c(O)c(OC)c2)s1 169699755 BNBRGNGOBBDZQO-UHFFFAOYSA-N 265.290 2.345 0 1 CEAF Cn1cnc2ccc(N=c3[nH][nH]c4cccnc34)cc21 1857650604 BQKNSEWXHADRBL-UHFFFAOYSA-N 264.292 2.010 0 1 CEAF O=C(O)Cc1ccc2c(c1)CCc1cccc(O)c1C2=O 26398613 VRMDZOJSFRMSSC-UHFFFAOYSA-N 282.295 2.349 0 1 CEAF O=c1[nH]c(=O)n(Cc2ccccc2)cc1Cc1ccccc1 1746314 KYMKYQZROTUTKZ-UHFFFAOYSA-N 292.338 2.176 0 1 CEAF CC(C)OCCN1Cc2cccc3nc(O)n(c23)C[C@H]1C 6488734 UVOYSMDPQWGMBM-GFCCVEGCSA-N 289.379 2.371 0 1 CEAF CN1[C@H]2CC[C@H]1CC(O)(c1cccc(Cl)n1)C2 100049802 RNDYKJNMNAZMNN-UWVGGRQHSA-N 252.745 2.179 0 1 CEAF Cc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(N)=O)N3C)cc1 102057462 JUCKUCRGESCGCX-TUVASFSCSA-N 258.365 2.047 0 1 CEAF O=C1C[C@H]2[C@@H]3C(=O)C[C@@H](c4ccccc4)O[C@H]3C=C[C@@H]2O1 2356603898 OQUOFUKUVBXLGA-MAVRREBHSA-N 284.311 2.203 0 1 CEAF CO[C@H]1Oc2ccc(O)cc2-c2ncc3c(c21)CC[C@@H]3O 2356728833 VRHKQOAYXJYGPL-LRDDRELGSA-N 285.299 2.471 0 1 CEAF O=C(Nc1ccccc1F)c1csc(COCCO)n1 61895548 ZLHIDBKMAXHDTN-UHFFFAOYSA-N 296.323 2.043 0 3 CEAF CCc1nnc2n1N=C1c3cccc(C)c3C[C@H]1S2 72116603 KXPVCUURJSTSMW-LLVKDONJSA-N 270.361 2.432 0 1 CEAF CC1=C2C(=O)Nc3cccc(Cl)c3[C@H]2NC(=S)N1C 40423653 FYCSHIWRFVRPIK-NSHDSACASA-N 293.779 2.427 0 1 CEAF CC[C@H](C)Nc1nc(N2CCCN(C)CC2)ncc1C 82201751 SFBGFPYTWLRCIM-ZDUSSCGKSA-N 277.416 2.137 0 1 CEAF CC1=C[C@H]2CC(=O)[C@H]3[C@@H]4CCN(C)CCC[C@]23C(=N4)C1 238759362 UDQCJFSAGOSLHD-WRFANHODSA-N 272.392 2.467 0 1 CEAF CCOC(=O)C1=C(C)NC(=O)C[C@H]1c1cccs1 653740729 RQQBGHHEPMAEMX-VIFPVBQESA-N 265.334 2.189 0 1 CEAF Nc1ncc(Br)c(-c2c[nH]c3ncccc23)n1 653869568 VYAXOCBQWSGEIQ-UHFFFAOYSA-N 290.124 2.365 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)([C@H]1CCCO1)[C@@H](C2)C3=O 587451305 HCDFXTZRNCXQPR-NORZTCDRSA-N 274.316 2.380 0 1 CEAF N[C@@H](c1nc2ccc3c(c2[nH]1)CCCC3)C1COC1 587255744 PSHJQPYHZAEWPM-CYBMUJFWSA-N 257.337 2.088 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(c1cnns1)[C@@H](C2)C3=O 587449443 ANURGDZGOLIIMQ-LKFCYVNXSA-N 288.328 2.210 0 1 CEAF C[C@H]1C(=O)CC[C@@H]1Cc1nc2nc(Cl)c[nH]c-2n1 587963502 NORYVQBZLLYAKO-RNFRBKRXSA-N 264.716 2.116 0 1 CEAF COc1cccc2nc(C[S@](=O)CC3CC3)[nH]c12 586958976 KREMYNBWCONVHT-GOSISDBHSA-N 264.350 2.230 0 1 CEAF COC(=O)c1cc(Cl)c2[nH]c([C@H]3CC[C@@H]3N)nc2c1 587246831 PCYOWIAHGHGBLT-CBAPKCEASA-N 279.727 2.208 0 1 CEAF COc1ccc(C2=Nc3c(N)ncnc3OC2(C)C)cc1 169307755 XUDWNSUCYGGUDY-UHFFFAOYSA-N 284.319 2.359 0 1 CEAF COc1cccc2c3c(cnc12)CCN[C@@H]3c1ncc[nH]1 963061764 XUYGZEHXBNCEFN-HNNXBMFYSA-N 280.331 2.202 0 1 CEAF Cn1cnc([C@H](O)C[C@@H]2c3ccccc3-c3cncn32)c1 207677208 CMQVUMXNOXRMHF-GDBMZVCRSA-N 280.331 2.310 0 1 CEAF CC(=O)[C@@]1(C)C(C)=C[C@H](O)[C@H]2C[C@](C)(O)CC[C@@H]21 1857634294 PSPJTNLAMKKYRC-BTFPBAQTSA-N 252.354 2.070 0 1 CEAF O=C1c2ccccc2O[C@@H](c2ccccc2O)[C@@H]1O 13776555 ZSKSUQDBPCUYTH-CABCVRRESA-N 256.257 2.070 0 1 CEAF COc1ccc2ccc(=O)oc2c1[C@@H](O)C(=O)C(C)C 14500119 QPXQLCIYAJVXPH-CQSZACIVSA-N 276.288 2.060 0 1 CEAF Cc1c(/C=C/C(=O)O)c(O)c2c(O)cccc2c1O 169716704 JYLNFIDSYKGSQQ-AATRIKPKSA-N 260.245 2.363 0 1 CEAF CCNc1nc2nonc2nc1Nc1ccccc1F 1857564514 PUBTZAQJGLGYQT-UHFFFAOYSA-N 274.259 2.327 0 1 CEAF CCCN(c1ccccc1)c1ccc2[nH]c(=N)[nH]c(=N)c2n1 1857617721 RDEPGVQYUOEARD-UHFFFAOYSA-N 294.362 2.398 0 1 CEAF c1ccc(CN(CCN2CC2)c2ccccn2)cc1 27646221 BADIZFSNGPTANA-UHFFFAOYSA-N 253.349 2.404 0 1 CEAF O=c1[nH]c2c(n1-c1nc3ccc(F)cc3o1)CCCC2 26660222 GWCQPEHFUKZODL-UHFFFAOYSA-N 273.267 2.325 0 1 CEAF C[C@H](CCC(=O)C(C)(C)O)[C@H]1C=C[C@](C)(O)CC1 2356699424 SIPNOLNROKKJJJ-XUJVJEKNSA-N 254.370 2.460 0 1 CEAF OC[C@@H]1CCCCN1C[C@H]1CCCN2CCCC[C@@H]12 504656899 NZZBIROUPPLMJE-PMPSAXMXSA-N 266.429 2.098 0 1 CEAF biogenic O=C1C[C@H](NC(=O)[C@H]2COc3ncccc32)c2ccccc21 213107358 XAXSHOGMSRVVRZ-KBPBESRZSA-N 294.310 2.002 0 1 CEAF CC[C@H]1C/C=C\C[C@H](C(C)C)NC(=O)CCC(=O)N1 95662697 HNURNWBFEWEPFZ-AGFGORMFSA-N 266.385 2.152 0 1 CEAF NCCCNC(=O)Nc1ccc2ccc3cc[nH]c3c2n1 653857539 RGKLDVMAKGKKJB-UHFFFAOYSA-N 283.335 2.186 0 1 CEAF O=C1Cc2nc3cccc4c3c(c2[C@H](C(=O)O)C1)CC4 587215882 WFGSDNUDZPIJNE-LLVKDONJSA-N 267.284 2.017 0 1 CEAF NC(=O)c1ccc2nc([C@@H]3C[C@H](O)c4ccccc43)[nH]c2c1 586904237 SBMPPQCDEZSMRB-DOMZBBRYSA-N 293.326 2.231 0 1 CEAF COC(=O)C[C@H](C)[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587397880 BZBRNQUWRMSEPK-ZANVPECISA-N 277.320 2.110 0 1 CEAF COc1cc2c3c(c1)O[C@H](/C(C)=C/N(C)C)[C@@H](C2)C3=O 587426640 AKZXKTIHZLPVAS-XIPCCKOISA-N 273.332 2.277 0 1 CEAF Oc1nc(O)c2ccc(-c3nc4cc(F)ccc4[nH]3)nc2n1 587369892 QZSWNSGUJMOKEG-UHFFFAOYSA-N 297.249 2.118 0 1 CEAF CCCC(=O)n1ncc2ccc(Cl)cc2c1=O 587652135 LJAZBHZRGDLFNQ-UHFFFAOYSA-N 250.685 2.490 0 1 CEAF COc1ccc(-c2ccc(CN(C)CCN)o2)cc1 1772611960 FRSPJXBORLVTHY-UHFFFAOYSA-N 260.337 2.346 0 1 CEAF COC[C@@H]1CCN(c2nncc(-c3cc(C)oc3C)n2)C1 12836041 ZUFUTQWFBVACBC-GFCCVEGCSA-N 288.351 2.221 0 1 CEAF Nc1ncccc1NCc1ccnc(NC(=O)C2CC2)c1 1857571486 GLRULIJYCJSOGV-UHFFFAOYSA-N 283.335 2.019 0 1 CEAF CCCC(=O)N1CCC[C@](O)(c2cc3ncccc3[nH]2)C1 1857603988 FJCFUQRUOOONOG-MRXNPFEDSA-N 287.363 2.173 0 1 CEAF CN(C)c1ccc(C(=O)c2ccc(O)cc2O)cc1 345488 MFVGRLIGGZNHRJ-UHFFFAOYSA-N 257.289 2.395 0 3 CEAF O=C(COC(=O)[C@H]1C[C@H]2C=C[C@@H]1C2)NCCc1ccccc1 104107431 DNOGKVQDCPVTRT-XHSDSOJGSA-N 299.370 2.101 0 1 CEAF CCCCCC[C@H]([C@H](C)O)n1c(O)nc2c(N)ncnc21 27216253 OINJOHSRTPCNFQ-VHSXEESVSA-N 293.371 2.006 0 1 CEAF COc1cc2oc(C=C[S@@](C)=O)cc(=O)c2cc1OC 2356552989 KILVDOWCFTUPDR-HXUWFJFHSA-N 294.328 2.159 0 1 CEAF NC(=O)c1cccc2c(NCc3ccccc3F)ncnc12 114344735 IHULTJPTZMOSNS-UHFFFAOYSA-N 296.305 2.480 0 1 CEAF Nc1ncc(C2CC2)nc1CNC(=S)Nc1ccccc1 71294698 OYCYWWONYAEJKA-UHFFFAOYSA-N 299.403 2.423 0 1 CEAF NC(=O)c1ccsc1NC(=O)Cc1cc(F)cc(F)c1 71316917 MWSLFIWHPXLSRF-UHFFFAOYSA-N 296.298 2.306 0 1 CEAF Nc1ccc2cc(O)cc(Nc3ncccn3)c2n1 43019962 PMZAFUQRXGDEJZ-UHFFFAOYSA-N 253.265 2.056 0 1 CEAF CNc1nc(N2CCN(C)CC2)cc2ccccc12 95556613 WJMAMTPJNQQNJJ-UHFFFAOYSA-N 256.353 2.028 0 1 CEAF CC1(C)N(O)c2ccc(C3OCCO3)cc2[N+]1=O 377819831 LQLNEDBLESYJSM-UHFFFAOYSA-N 251.262 2.088 0 1 CEAF COc1cc(OC)c(OC)cc1/C=C\C(=O)N1CCCC1 95915053 CUIVKXVMMSFHFP-SREVYHEPSA-N 291.347 2.348 0 1 CEAF biogenic,in-vitro Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccccc1C(N)=O)O2 587389353 JZUGTVRHBICAJF-OAHLLOKOSA-N 296.326 2.383 0 1 CEAF Fc1cnc2[nH]c(Cc3csc4nccn34)nc2c1 587039220 BIGVORDCHPJBRL-UHFFFAOYSA-N 273.296 2.397 0 1 CEAF COc1cc2nc(-c3cnc(Cl)nc3)[nH]c2cn1 587085795 IJQIJVBZECXDTK-UHFFFAOYSA-N 261.672 2.077 0 1 CEAF O=C(O)/C=C\c1ccccc1-c1nc2cncnc2[nH]1 586881316 WHHAYEXKJJRWJI-WAYWQWQTSA-N 266.260 2.118 0 1 CEAF COc1cc2nc(-c3nnn(C)c3C(F)F)[nH]c2cc1F 587128198 HKSGKUXFEZOCDO-UHFFFAOYSA-N 297.240 2.444 0 1 CEAF C[C@]1(CO)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587609679 OVQBMENYDSOOIC-XJKSGUPXSA-N 286.283 2.105 0 1 CEAF COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1N=O 5700981 QGSDAATWYASQKL-CHWSQXEVSA-N 262.309 2.479 0 1 CEAF CC(=O)CC[C@]1(C(=O)OCC(C)C)CCCC1=O 5962705 LKAHEFPEBZRBHE-CQSZACIVSA-N 254.326 2.294 0 1 CEAF O=S(=O)(c1ccc2ccccc2c1)c1ccc(O)nn1 13674114 HXEYVOPGUKCHBE-UHFFFAOYSA-N 286.312 2.168 0 1 CEAF in-vivo C[C@]1(O)OC(=O)C2=C1CC[C@H]1[C@@H]2CC[C@@]2(C)[C@@H](O)CC[C@@H]12 17260050 VPLCSAFVXNMYMZ-JVYRFKGWSA-N 292.375 2.146 0 1 CEAF Cc1cc(C)nc(Nc2ccc([C@@H]3CNCCO3)cc2)n1 150027001 DEIBCWTWDNPRAD-HNNXBMFYSA-N 284.363 2.498 0 1 CEAF CC(=O)[C@H](C)/C=C\C=C(/C)[C@@H]1CN[C@@H](C(C)=O)[C@@H]1C(C)=O 169714804 QCWWPGLSDXPMGG-PAYWARDUSA-N 291.391 2.096 0 1 CEAF Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1)CO2 13775979 DYWYWIOQKKRAST-AWEZNQCLSA-N 271.316 2.322 0 1 CEAF CCC1=C(c2ccc(-n3ccnc3C)cc2)CNC1=O 3728 FCEHOOMDWGUBQF-UHFFFAOYSA-N 267.332 2.474 0 1 CEAF O=C(Nc1ccccc1O)c1nc2ccccc2oc1=O 9607358 DJEVYROQXDSEJK-UHFFFAOYSA-N 282.255 2.146 0 1 CEAF CCN(CC)CCN1CCc2cc(N)c(Cl)cc2C1=O 27523388 DKSYICLASPUIME-UHFFFAOYSA-N 295.814 2.262 0 1 CEAF CC(C)[C@]12CC[C@](C)(O1)[C@H]1CC[C@@](C)(O)[C@@H]1[C@H]2O 33833137 JNTOHIOAISZSEJ-SAAWNECCSA-N 254.370 2.102 0 1 CEAF biogenic,in-vitro CN1CC[C@]23C=CC=C[C@]12OCc1cc2c(cc13)OCO2 85813730 RNJJBZZQIWQIAQ-DLBZAZTESA-N 283.327 2.341 0 1 CEAF CO[C@@H]1C2=C(C)C(=O)O[C@H]2C[C@@]2(O)CCC[C@H](C)[C@@]12C 238750647 MKDYKYCCPUFIBU-CEJCXVNZSA-N 280.364 2.204 0 1 CEAF CN1C(=O)[C@H](O)[C@@H](c2ccccc2)O[C@H]1Cc1ccccc1 238787169 WYWBHAHYHOTFAO-GVDBMIGSSA-N 297.354 2.146 0 1 CEAF O=CNc1cc(-c2nc3cc(CO)ccc3o2)ccc1O 473108697 NXTIGUDLHSBZPG-UHFFFAOYSA-N 284.271 2.261 0 1 CEAF Cc1ccc(-c2n[nH]c3c2CCC[C@H]3C(N)=O)cc1 299860803 HEDUJHAQQTVIOB-GFCCVEGCSA-N 255.321 2.290 0 1 CEAF Nc1nc(C(=O)NCc2ccccc2)c2cccc(F)c2n1 653795225 FDHGUGPDCVKNFJ-UHFFFAOYSA-N 296.305 2.281 0 1 CEAF Fc1ncc(Br)cc1-c1nc2cnncc2[nH]1 587178098 PSDROEIEQUPNBF-UHFFFAOYSA-N 294.087 2.317 0 1 CEAF N=c1[nH]ccc2nc(CCOCc3ccccc3)[nH]c12 587566434 MOCOJBCIUKHHDU-UHFFFAOYSA-N 268.320 2.130 0 1 CEAF Sc1nc(S)c2nc(C3=CCCC3)[nH]c2n1 586883120 HFOFSUWQFPPBKW-UHFFFAOYSA-N 250.352 2.498 0 1 CEAF C[C@@H]1CCc2c(sc3c2C(=O)N/C(=C/CC(=O)O)N3)C1 958059140 NFYJRLUPNQTULT-GDRUQYFBSA-N 292.360 2.344 0 1 CEAF CN1C(=O)C[C@H]2CN[C@@](C)(c3ccccn3)c3cccc1c32 963024745 LPLCXMJMLUSEAY-KPZWWZAWSA-N 293.370 2.398 0 1 CEAF C[C@]1(C(=O)O)[C@@H](C(=O)NCc2ccccc2)[C@@H]2C=C[C@H]1C2 13152965 WGVKJVVFEYTDBY-UMPJEAMMSA-N 285.343 2.216 0 1 CEAF O=C1c2ccccc2C=C2C(O)=C(CO)C=C(O)[C@H]12 2356444909 NUAQAYOQIPDTPV-CYBMUJFWSA-N 256.257 2.142 0 1 CEAF COCCCC1=CCN(NC(=O)c2ccccc2)CC1 26018909 FELDHCCHCZRJNI-UHFFFAOYSA-N 274.364 2.390 0 1 CEAF CC(C)=CC[C@@H](O)C(C)=CCCC1=CC(=O)O[C@@H]1O 2356750965 DVMHOADEMGTVLF-HIFRSBDPSA-N 266.337 2.232 0 1 CEAF C[C@@H]1CC=CC[C@@H](O)C=Cc2cc(O)cc(O)c2C(=O)O1 2356810622 AZMKCFOOYMQAIQ-ZYHUDNBSSA-N 290.315 2.367 0 1 CEAF OCCCNc1ccc2ncc(-c3ccccc3F)n2n1 64485597 VNGYFLADMAWYDW-UHFFFAOYSA-N 286.310 2.330 0 1 CEAF C[C@H]1C[C@H]2OC(=O)C(O)=C2C[C@@]23O[C@]2(C)CC[C@@H]13 238738527 IKNLAIKCPOECJF-JDXOUICUSA-N 250.294 2.092 0 1 CEAF O[C@@]12C[C@@H]3[C@H]4[C@@H]5[C@@H]6C[C@H]4[C@H]1[C@H]6[C@@H](NCc1ccccc1)[C@H]2[C@@H]53 253658842 AHNAXRVAXYZGBG-KXPONCCSSA-N 293.410 2.284 0 1 CEAF COC(=O)[C@@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccccn1 253637243 SKLGDOLOUGYSCJ-WAGQCDCWSA-N 284.359 2.121 0 1 CEAF CC[C@H]1OCCC[C@H]1c1nc2cccc(C(N)=O)c2[nH]1 586912407 OMNDCLLZBVDXBE-BXKDBHETSA-N 273.336 2.334 0 1 CEAF COc1cccc([C@H](C)Cc2nc3cnnc(O)c3[nH]2)c1 587930158 HKCWYEPTBRJBIQ-SECBINFHSA-N 284.319 2.413 0 1 CEAF COC1=CC(=O)O[C@@H](CCc2ccc(OC)cc2)C1 14886649 IZGFAKZIDOQLHS-ZDUSSCGKSA-N 262.305 2.474 0 1 CEAF endogenous,in-man Cn1cc(C(=O)NC[C@@H]2CCN3CCC[C@@H]23)c2ccccc21 13681094 FQXFJUYVVQGYTA-BBRMVZONSA-N 297.402 2.392 0 1 CEAF CC(C)(C)/N=c1\c(O)c(O)\c1=N/c1cnc2ccccc2c1 13806336 JVTDBRAAUAEFIS-AXPXABNXSA-N 295.342 2.453 0 1 CEAF COC(=O)C1=C(c2ccccc2)C[C@H]2CC[C@@H]1[S@@]2=O 169362641 CKWPMAZZBMOCAS-RGIROJJOSA-N 276.357 2.297 0 1 CEAF NC1=N[C@@]2(c3ccccc3F)CO[C@@H](CF)C[C@H]2CS1 169711644 NWEXGZFJCUONNX-RBZYPMLTSA-N 298.358 2.457 0 1 CEAF CNC[C@H]1[C@H]2[C@@H]3C=C[C@H]1[C@H]([C@H](C)c1ccc(C=O)cc1)[N@]32 2356359804 SUIGORHBHKDJMV-HCIHYMGSSA-N 282.387 2.059 0 1 CEAF CS(=O)(=O)Nc1cc2c3ccccc3nc-2c[nH]1 100683018 BEWSSZYLIXTZKR-UHFFFAOYSA-N 261.306 2.039 0 1 CEAF CC(C)[C@H](N)[P@](=O)(O)C(=O)NCc1ccccc1 28702419 MMSJWIKVGJUYHI-LLVKDONJSA-N 270.269 2.107 0 1 CEAF N=C(NCCCc1c[nH]cn1)NCC1CCCCC1 26737912 WMFPMYMVNGZFBC-UHFFFAOYSA-N 263.389 2.037 0 1 CEAF CC[C@@H](C(=O)NC1CCCCC1)N(C=O)Cc1ccco1 2356860273 UDOBAMPCYOOASQ-HNNXBMFYSA-N 292.379 2.466 0 1 CEAF Cc1c(O)cc([C@@H](C)[C@@H](O)c2ccccc2)oc1=O 2356872716 ZAUWQODTNKADQK-QMTHXVAHSA-N 260.289 2.491 0 1 CEAF CCO[C@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@H]1O 61948716 UCLKQWHJVUDTFJ-GJZGRUSLSA-N 290.315 2.403 0 3 CEAF COC(=O)/C(C)=C/[C@H](C)C[C@H](C)C[C@](C)(O)[C@@H](C)O 73129309 CKWFXHNQQBEUKJ-IDWFJBNOSA-N 272.385 2.290 0 1 CEAF CC(C)n1cnc2c(N[C@@H]3CCCC[C@H]3N)ncnc21 72108232 SWLBUASPUHFXAX-GHMZBOCLSA-N 274.372 2.089 0 1 CEAF Cc1cnc(N(C)CCN(C)C)nc1NCCC(C)C 82201924 KLMZRVSJNZZSKU-UHFFFAOYSA-N 279.432 2.241 0 1 CEAF CC(=O)Nc1nc(C)c(-c2cnc(N(C)C)o2)s1 95564189 GOHGYLRSXDWDRL-UHFFFAOYSA-N 266.326 2.131 0 1 CEAF C[C@H](O)CC[C@H]1[C@@H]2C[C@@H]3[C@H](C)C(=O)O[C@@H]3C[C@]12C 238788312 KOPULWGQPWTCEP-UYTCNHHMSA-N 252.354 2.371 0 1 CEAF biogenic COc1ccccc1C(=O)O[C@@H]1C[C@H]2CCC[C@H]1N2 253665449 JMIQDCYPPMQGKE-MPKXVKKWSA-N 261.321 2.135 0 1 CEAF CCCCN1CN2Cc3ccc(C)cc3[C@H]2CS1(=O)=O 263590426 CUMXDMCHTBCYCY-OAHLLOKOSA-N 294.420 2.255 0 3 CEAF CC[C@H](C)[C@H](C)OC(=O)NCCCn1ccnc1 653840619 LNIYBDMNFKOCBA-RYUDHWBXSA-N 253.346 2.434 0 1 CEAF COc1cccc(OC)c1-c1ccc2c(c1)CC(=O)NC2=O 653718339 GJMDKGZTELUYAI-UHFFFAOYSA-N 297.310 2.183 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(c1nccn1C)[C@@H](C2)C3=O 587432015 SUXPTWQKZAAFSG-MEDUHNTESA-N 284.315 2.092 0 1 CEAF COc1cc(OC)c2nnc3c(c(C4CC4)nn3C)c2c1 146619619 NMEMPMNASHVNKZ-UHFFFAOYSA-N 284.319 2.411 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(Cn1ccnc1)O2 587389011 CYJDXZBDLLBJNM-OAHLLOKOSA-N 271.320 2.198 0 1 CEAF O[C@@H](c1nc2cc(F)c(F)c(F)c2[nH]1)C1CCOCC1 586913533 MYGDXHCBGDUKGQ-GFCCVEGCSA-N 286.253 2.440 0 1 CEAF C[C@H]1C(=O)CC[C@@H]1Cc1nc2cnc(C(F)(F)F)[nH]c-2n1 587963932 WDLMFJVXZXBWEY-RNFRBKRXSA-N 298.268 2.481 0 1 CEAF Oc1cccc([C@@H](O)c2nc3cc4c(cc3[nH]2)OCO4)c1 586887893 AJLYUBZQSOJSJU-CQSZACIVSA-N 284.271 2.079 0 1 CEAF Cc1ccccc1-c1ccc2c(O)nc(O)nc2n1 587560505 CRBSQJLGEBBVKQ-UHFFFAOYSA-N 253.261 2.411 0 1 CEAF CN[C@@H](c1cccnc1)c1nc2cc(OC)c(F)cc2[nH]1 587225044 VIPQHCOXVWMENU-AWEZNQCLSA-N 286.310 2.414 0 1 CEAF CCCc1nc(-c2cccs2)cc([C@@H](O)CO)n1 1857574697 DEEVQBUMMZWFBV-NSHDSACASA-N 264.350 2.183 0 1 CEAF C[C@@H]1C[C@H]2OC(C)(C)O[C@@H]2[C@H](OC(=O)c2ccccc2)O1 5722267 RJULNRVSUJIZNC-PBOSXPJTSA-N 292.331 2.498 0 1 CEAF Cc1cc(O)c2c(c1)[C@H](O)Oc1cccc(O)c1C2=O 13373325 JLEOTFZRJGKSAD-OAHLLOKOSA-N 272.256 2.021 0 1 CEAF O=C(O)CCc1n[nH]c(=O)c2[nH]c3ccc(Cl)cc3c12 6723829 FUOLNJBJBBSLKG-UHFFFAOYSA-N 291.694 2.075 0 1 CEAF CCN(CC)C(=O)Oc1cc(C)nc(N(CC)CC)n1 103196788 XPIUNAHTXARJNA-UHFFFAOYSA-N 280.372 2.472 0 1 CEAF Cc1cc(C)n(-c2nc(C)c(CC(C)C)c(O)n2)n1 103189235 NMQAUYZYOLYJPQ-UHFFFAOYSA-N 260.341 2.492 0 1 CEAF C[C@@H]1CSC(=O)[C@H]2N(C1=O)C(C)(C)SC2(C)C 27886726 XAOYXMFOFWTGGV-HTQZYQBOSA-N 273.423 2.355 0 1 CEAF COc1ccc(O)c2c1C(=O)O[C@@H](CCC[C@@H](C)O)C2 2356468738 OLSLXAFCJSSETB-ZJUUUORDSA-N 280.320 2.033 0 1 CEAF CC(C)[C@@H](CN1CCCC1)NC(=O)Cc1ccccc1 26945744 DCCNNNJVPQEHNM-MRXNPFEDSA-N 274.408 2.466 0 1 CEAF O=C(NCc1ccccc1)c1c(O)c(=O)[nH]c2ccccc12 27554768 HTRINTVMDJOGCG-UHFFFAOYSA-N 294.310 2.164 0 1 CEAF CC(=O)O[C@@H]1C2=C(CO)CC[C@H](O)[C@@]2(C)CC[C@H]1C(C)C 2356736625 BOPJGUMWEZGIBT-NXNVCVFFSA-N 296.407 2.434 0 1 CEAF COc1cc(O)c2c(c1)[C@@H]1O[C@]3(C)C[C@@H]1[C@@H](CO3)C2=O 1911571336 JMEVZOTUJQHGDZ-ZMRCNFHJSA-N 276.288 2.037 0 1 CEAF CCCOc1ccc([C@@H]2CNC(=O)CS2)cc1 45356323 WOEGUBDEEHNIKD-LBPRGKRZSA-N 251.351 2.380 0 1 CEAF in-vivo CC(=O)Nc1cccc(-n2cnc3c(Cl)ncnc32)c1 82156450 NQJFYEVBQKRBQE-UHFFFAOYSA-N 287.710 2.427 0 1 CEAF CC(C)(SCc1nc2cc(F)cnc2[nH]1)C(=O)O 586960656 YCLNQVVLJIFCQS-UHFFFAOYSA-N 269.301 2.193 0 1 CEAF OC1(c2nc3c(F)c(F)c(F)c(F)c3[nH]2)CCOCC1 586914182 VVCKZJUFKAKRAS-UHFFFAOYSA-N 290.216 2.117 0 1 CEAF COC(C[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1)OC 587402486 YIIKQWVATFXRIQ-OAHLLOKOSA-N 279.336 2.310 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(=N)[nH]c1)O2 587390639 PAEYJDSGMOULGJ-INIZCTEOSA-N 283.331 2.265 0 1 CEAF COc1cc2c3c(c1)O[C@@]1(CCCN4CCC[C@@H]41)[C@@H](C2)C3=O 587436879 BWGHYEINSIYGPX-JOQOYGCGSA-N 299.370 2.440 0 1 CEAF COc1ccc(-c2nc3ncc[nH]c-3n2)c(OC)c1C 587787546 LHFZHHXZFWVABJ-UHFFFAOYSA-N 270.292 2.297 0 1 CEAF Oc1nc(O)c2nc(-c3coc4cc(F)ccc34)[nH]c2n1 587174553 KSYPLSPTWOKHGY-UHFFFAOYSA-N 286.222 2.316 0 1 CEAF CCc1cc(CC)c2oc(C(=O)O)cc(=O)c2c1O 5956183 HBBZNIVGQORKNC-UHFFFAOYSA-N 262.261 2.322 0 1 CEAF CC(C)C[C@H](O[P@](=O)(O)[C@@H](N)CC(C)C)C(=O)O 13522079 OHHQZQQOEBJJAY-VHSXEESVSA-N 281.289 2.019 0 1 CEAF N#CN1CCC[C@@H](C(=O)Nc2cc(-c3ccccc3)no2)C1 1857548693 FRCSXUXIXGXCPL-CYBMUJFWSA-N 296.330 2.473 0 1 CEAF O=c1[nH]c2cc3cc(N4CCCCC4)ccc3nc2[nH]1 2862 BBWDAGDDKBVZMZ-UHFFFAOYSA-N 268.320 2.395 0 1 CEAF Cc1cc(-c2nc(-c3ccsc3)no2)nc(N)n1 20856700 JXCQGLPXVGKNAO-UHFFFAOYSA-N 259.294 2.146 0 1 CEAF CC(=O)O[C@@H]1C[C@H]2CC[C@H]([C@@H]1[C@H](O)c1ccccc1)N2C 100900396 RNAIYSUVIULACI-OVYGPGRDSA-N 289.375 2.134 0 1 CEAF in-vitro O=C(N1CC[C@@H](c2cn[nH]c2)C1)N1CCOc2ccccc21 71316371 PFUIYTXLVAZENF-GFCCVEGCSA-N 298.346 2.218 0 1 CEAF N[C@@H]1CCc2cccc(-c3ccnc(F)c3)c2CC1=O 473084895 UPYOSACWGVHPOY-CQSZACIVSA-N 270.307 2.273 0 1 CEAF OC1(c2nc3cccc(Cl)c3[nH]2)CCOCC1 586913236 KBMPVADDAIVRNF-UHFFFAOYSA-N 252.701 2.214 0 1 CEAF Cc1c(F)ccc2c1[C@](Cc1ccco1)(C(=O)O)NCC2 962096860 ZZPZKSCTSKBUPW-MRXNPFEDSA-N 289.306 2.395 0 1 CEAF O=C(C(=S)N1CCOCC1)c1cccc(Cl)c1 1772635022 KAVRIXXAAAPKPP-UHFFFAOYSA-N 269.753 2.182 0 1 CEAF O=C(/C=C/c1ccc(Cl)cc1)N1CCC=CS1(=O)=O 1772622661 PUMWBEYPNZLBJQ-VMPITWQZSA-N 297.763 2.429 0 1 CEAF CN(C)c1ccccc1CNc1ncnc2cc(N)ncc12 13743470 WECXGAPWWABMMK-UHFFFAOYSA-N 294.362 2.285 0 1 CEAF Oc1ccc(C[C@H](O)[C@@H](O)Cc2c[nH]c3ccccc23)cc1 15121545 WSPKULGBZAOXCJ-ROUUACIJSA-N 297.354 2.381 0 1 CEAF in-vitro NNCCc1ccc(NC(=O)/C=C/c2ccccc2)cc1 169700533 LDURLEVNPHSLED-DHZHZOJOSA-N 281.359 2.344 0 1 CEAF CCn1nccc1-c1nc(=NC2(C)CC2)c2ccncc2[nH]1 1857614427 PKCHJAARJYAOKC-UHFFFAOYSA-N 294.362 2.295 0 1 CEAF CNC(=O)c1ccc(Nc2ccc3c(c2)CCC(=O)N3)cn1 1203637119 MTUGSIPXLCCYAE-UHFFFAOYSA-N 296.330 2.070 0 1 CEAF O=C(O)c1nc(-c2cc3ccccc3s2)nc(O)c1O 9691985 BGCFNPHQWGPTSW-UHFFFAOYSA-N 288.284 2.468 0 1 CEAF NC[C@@H](Cn1cncn1)c1ccc(Cl)cc1Cl 103168833 CDZUOCGTSCGPBE-QMMMGPOBSA-N 271.151 2.327 0 1 CEAF O=c1[nH]c(COCCc2ccc(F)cc2)nc2ncccc12 58591898 AJRBNFYXHNKFTP-UHFFFAOYSA-N 299.305 2.217 0 1 CEAF CC(C)C(=O)[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1 26005378 YOVWXHDIJVHRLM-CQSZACIVSA-N 293.754 2.044 0 1 CEAF CC(C)S(=O)(=O)n1cc(CCN(C)C)c2ccccc21 28883718 USRXVCUGGCZZCO-UHFFFAOYSA-N 294.420 2.332 0 1 CEAF Clc1ccc(Cl)c2c1OC[C@@H](C1=NCCN1)O2 27894780 PFCVBSAOOJJWOL-QMMMGPOBSA-N 273.119 2.135 0 1 CEAF CC(=O)CC[C@@H]1[C@H]2[C@H](C(C)C)CC[C@@]1(C)N(C=O)[C@@H]2O 2356826596 HYCXVFDSARVHBA-UYJHQMFVSA-N 281.396 2.203 0 1 CEAF CC[C@@H]1CN2CC[C@H]1C[C@@H]2COC(=O)NC(C)C 2356867474 WSAQIOUQCNMQKZ-FRRDWIJNSA-N 254.374 2.241 0 1 CEAF CCCCCC[C@@H]([C@@H](C)O)n1cnc(C(N)=S)c1 28219678 CKLBUNSJJOUKIA-PWSUYJOCSA-N 269.414 2.410 0 1 CEAF CCCCOc1cc(C(=O)NC)nn1-c1ccccc1 33825075 VEPQYQGORPXCGU-UHFFFAOYSA-N 273.336 2.411 0 1 CEAF O=C(c1ccc(O)cc1)c1ccc(N2CCOCC2)cc1O 38923636 BUMCJZCDYUETNN-UHFFFAOYSA-N 299.326 2.165 0 1 CEAF CCc1c(O)cc(S(=O)(=O)c2ccccc2)nc1OC 40828927 WFIZMYLYUSYGAA-UHFFFAOYSA-N 293.344 2.191 0 1 CEAF ClN1CCN2Cc3[nH]c4ccccc4c3C[C@H]2C1 40461576 VRIOJRSERKOTIE-JTQLQIEISA-N 261.756 2.364 0 1 CEAF C[S@](=O)CCCCCCCCCCNC(N)=S 238738828 UALGHTIGMLJXKF-KRWDZBQOSA-N 278.487 2.319 0 1 CEAF COc1cc2c(cc1O)OC[C@H](c1ccc(O)cc1)C2=O 95620828 HEZSALBPROZVOO-GFCCVEGCSA-N 286.283 2.465 0 1 CEAF endogenous,in-man Cc1cc(Br)c2[nH]c(COCC(=O)O)nc2c1 587563127 MMVKJASWCSNYPH-UHFFFAOYSA-N 299.124 2.235 0 1 CEAF O=C(O)c1ccccc1/C=C/c1nc2ncc[nH]c-2n1 586878510 FTHXLOYWETUUNM-AATRIKPKSA-N 266.260 2.173 0 1 CEAF C[C@H](c1nc2cnc(Cl)[nH]c-2n1)n1cc(Cl)cn1 587079563 KXQNHLVJFHTPAN-RXMQYKEDSA-N 283.122 2.417 0 1 CEAF Oc1nc(O)c2ccc(CCc3ccccc3F)nc2n1 587368624 TWMMQZXOIPMDGV-UHFFFAOYSA-N 285.278 2.360 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](COC1CCOCC1)O2 587412650 NUEVASJSEXOSQC-GFCCVEGCSA-N 291.347 2.107 0 1 CEAF COc1cc2c3c(c1)O[C@H](c1[nH]ccc1C(=O)O)[C@@H](C2)C3=O 587436833 BHESFOOXGBBQKF-BONVTDFDSA-N 299.282 2.210 0 1 CEAF Cc1ccccc1C(C)(C)c1nc2c(O)nc(=N)[nH]c2[nH]1 587955658 SHUDHDMSBMFWDG-UHFFFAOYSA-N 283.335 2.105 0 1 CEAF O[C@@H]1CC=C2CCCN3Cc4cc5c(cc4[C@H]1[C@H]23)OCO5 2356427322 WGHIWDRDGKPXRY-XYPHTWIQSA-N 285.343 2.168 0 1 CEAF O=c1ccc(Nc2ccccc2Br)n[nH]1 103209703 PARLMWUCYJBSOX-UHFFFAOYSA-N 266.098 2.276 0 1 CEAF O=C(O)[C@]12C3CCC(CC3)[C@]1(C(=O)O)[C@@H]1CC[C@@H]2C1 102947810 QFVWZVKEPRXVKZ-IKKDENIASA-N 264.321 2.378 0 1 CEAF O=[S@](Cc1ccccc1)c1nnc(-c2ccccn2)o1 26646417 LULNHCNTQCLIFT-FQEVSTJZSA-N 285.328 2.439 0 1 CEAF CC1(C)C[C@@H]2[C@H](O)c3cncc(O)c3[C@@](C)(O)[C@H]2C1 2356515289 JIIQTQADQWROKF-BOCCBSBMSA-N 263.337 2.094 0 1 CEAF O=C(c1ccc(F)cc1)c1ccc2n1CC[C@@H]2C(=O)O 25996001 QLPSJIRLKUYLSZ-NSHDSACASA-N 273.263 2.430 0 1 CEAF CC(C)N(C)c1nc(N)nc2[nH]c3ccc(O)cc3c12 221375259 FIVBUHGFJWOADE-UHFFFAOYSA-N 271.324 2.244 0 1 CEAF N[C@H](Cc1ccccc1)C(=O)CC(=O)OCc1ccccc1 96282502 MSRNPLZHARBPPY-MRXNPFEDSA-N 297.354 2.259 0 1 CEAF O[C@@]12[C@@H]3[C@H]4C[C@H]5[C@@H]6[C@@H]4[C@@H]1[C@@H]6[C@@H]([C@H]53)N2CC1CCCCC1 254133015 RRBNCHNWWUXYEM-GBGAKDAYSA-N 271.404 2.327 0 1 CEAF COc1cc(C)c(N)c(-c2nc3ccc(C(=N)N)cc3[nH]2)c1 587249005 GZFPVMCTUWOLCJ-UHFFFAOYSA-N 295.346 2.413 0 1 CEAF FC(F)(F)c1cnc2[nH]c([C@H]3CCOC3)nc2c1 586910722 ABRUFYCPLSOERT-LURJTMIESA-N 257.215 2.481 0 1 CEAF Nc1ccnc2nc(C3=Cc4cccc(O)c4OC3)[nH]c12 586909295 WWNLMLITGSYYGV-UHFFFAOYSA-N 280.287 2.179 0 1 CEAF CO[C@@H](C)COC1CCC(c2nc3cncnc3[nH]2)CC1 587952301 OKURGAINQYQBSZ-UNXYVOJBSA-N 290.367 2.431 0 1 CEAF Cc1ccc(C)c2[nH]c([C@@H]3CSCC(=O)N3)nc12 587042898 IOBAPSQXFCLSSN-VIFPVBQESA-N 261.350 2.084 0 1 CEAF O=C(O)c1cc(F)cc2nc([C@H]3CC[C@@H](O)CC3)[nH]c12 586897673 CDSSENTXLLQDTQ-OTSSQURYSA-N 278.283 2.419 0 1 CEAF O=C1NCCC=C1CC(=O)c1c[nH]c2ccccc12 13462692 XMMRWICPFZMWMD-UHFFFAOYSA-N 254.289 2.187 0 1 CEAF O=C1O[C@]2(CN3CCC2CC3)CN1c1ccccc1 13642516 HMRLBMUADUDKNY-OAHLLOKOSA-N 258.321 2.108 0 1 CEAF Cc1nc2nc(Cc3ccccc3)nn2c(O)c1Cl 17837310 JPIMWPBTYHMQAV-UHFFFAOYSA-N 274.711 2.383 0 1 CEAF CC(C)NC[C@@H](O)COc1ccc(O)c2c1CCCC2 169319530 SLJQHWRZECBGJS-GFCCVEGCSA-N 279.380 2.009 0 1 CEAF CCOC(=O)[C@H]1C(C)=NC(=S)N[C@H]1c1ccsc1 169690033 SOPOFCLSSXNHBZ-UWVGGRQHSA-N 282.390 2.318 0 1 CEAF CN1C(=O)c2[nH]c3ccccc3c2CN2CCC[C@H]1C2 1857588877 ZABHKOORVSHADU-NSHDSACASA-N 269.348 2.218 0 1 CEAF COc1ccc2c(c1)-c1cc(=O)c(C(=O)O)cn1[C@@H](C)C2 584626560 RJTIIANHCILUOG-VIFPVBQESA-N 285.299 2.339 0 1 CEAF O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc2c(c1)CCC2 426032 OIGLKLBQKFGQRG-UPUJQMMVSA-N 279.339 2.487 0 1 CEAF C[C@@H]1CCc2sc(NC(=O)C3CC3)c(C(N)=O)c2C1 4072006 QWGWZXPOEPNLGQ-SSDOTTSWSA-N 278.377 2.320 0 1 CEAF Cc1cnc(CNc2cc(-c3cccnc3)ncn2)cn1 4258376 MBRVATLOWDONGJ-UHFFFAOYSA-N 278.319 2.249 0 1 CEAF CC(C)(C)c1ccc(CNC(=O)/C=C(\O)C(=O)O)cc1 101120151 YKRWMYYCJHZLAE-WQLSENKSSA-N 277.320 2.127 0 1 CEAF CCN(CC)C[C@]1(OC)COc2ccccc2O1 29472411 FLCKJOOGFKQVTI-CQSZACIVSA-N 251.326 2.142 0 1 CEAF C[C@]12C[C@H](O)C[C@@H]1[C@@H]1CC[C@@H]3C[C@H](O)CC[C@@H]3[C@@H]1[C@H](O)C2 2356710100 KRXUBJDPPIWBJD-KQJANQFBSA-N 294.435 2.332 0 1 CEAF CNC(=O)Oc1ccc2c(c1)CC[C@@H]1CCN(C)[C@H]21 64573988 RIJIUXWTQZLGEH-YGRLFVJLSA-N 260.337 2.344 0 1 CEAF COc1ccccc1-c1ccc2c(N)nc(N)nc2c1 69137120 GZWYCJUKEDOCPW-UHFFFAOYSA-N 266.304 2.470 0 1 CEAF in-vitro C[C@H]1C[C@H]2CC(=O)[C@@H]1C(C1=CCCN3CCC[C@@H]13)=N2 136793787 QVHSEEKPJUZQLM-TZQJONAQSA-N 258.365 2.219 0 1 CEAF c1cnc(Nc2nc3ccc(C4=NCCN4)cc3s2)nc1 40403901 YJVMKBCCZIVOJL-UHFFFAOYSA-N 296.359 2.180 0 1 CEAF COC(OC)C1=C[C@@]2(CC=C(C)C)C(=O)O[C@H]2C1 145371353 GACCQQMPKZGHGJ-SMDDNHRTSA-N 252.310 2.204 0 1 CEAF N[C@@H]1CCN(C2CCC(N[C@H]3C[C@@H]3c3ccccc3)CC2)C1 149642011 HEOKXBMRYSEMPZ-VVUWUOFOSA-N 299.462 2.476 0 1 CEAF Nc1cccc(-c2nc3ccc(C(=O)O)cc3[nH]2)c1C(=O)O 587248333 NKVIMHPMKOMJFP-UHFFFAOYSA-N 297.270 2.209 0 1 CEAF COc1cccc2c1-c1nc3nc(O)nc(O)c3cc1CC2 587562085 YBDSQFPTUNFGBF-UHFFFAOYSA-N 295.298 2.210 0 1 CEAF C[C@]1(c2nc3ncc[nH]c-3n2)Cc2ccc(F)cc2C(=O)O1 587174206 OAGOCXFSLDIJOE-OAHLLOKOSA-N 298.277 2.072 0 1 CEAF COc1nccc2nc(-c3cccc(NC(N)=O)c3)[nH]c12 587241717 GTOUTFYZWRBCLU-UHFFFAOYSA-N 283.291 2.124 0 1 CEAF Cc1cc2c(c(CO)c1CCO[N+](=O)[O-])CC(C)(C)C2=O 14516113 WHOGGDBUMYFNQX-UHFFFAOYSA-N 293.319 2.003 0 1 CEAF C[C@H]1CC[C@@H]([C@@H](C)C(=O)O)C(=O)[C@]2(C)C(=O)CC[C@@H]12 205672260 RDLJNIQETLKNTC-AIGMQPKJSA-N 266.337 2.308 0 1 CEAF O=C(Cn1nnc(-c2cccs2)n1)OC1CCCCC1 418304 DNKQEOCKNOGBIO-UHFFFAOYSA-N 292.364 2.278 0 3 CEAF CC[C@@H]1CN(C(=O)c2cccnc2)CC[C@@H]1CC(=O)OC 2356307942 FVPIZOITUADTKF-CHWSQXEVSA-N 290.363 2.133 0 1 CEAF CC(=O)OC[C@]12CC[C@H](O)[C@]1(C)CC[C@@H]1[C@@H]([C@H]2O)C1(C)C 2356387744 GOXFTFFAECYLDT-FKKJATDVSA-N 296.407 2.124 0 1 CEAF O=C1c2cccc3[nH]nc(c23)CN1CC12CCN(CC1)CC2 68249257 DUFOURYPCWYIEE-UHFFFAOYSA-N 296.374 2.005 0 1 CEAF OC[C@H]1C[C@H]2C[C@H]1C[C@H]2n1cnc2c(Cl)ncnc21 102072330 YLILFFRSLIZQTA-SGIHWFKDSA-N 278.743 2.059 0 1 CEAF Cc1c(C)c2c(c(C)c1N)C[C@](C)(CN1CCOCC1)O2 27649729 DJIMLFLJLTXARX-QGZVFWFLSA-N 290.407 2.220 0 1 CEAF CC(=C[C@H](O)[C@H](O)C(C)C)C1CCC(C)(NC=O)CC1 2356794216 HTNDEEKQVJYFCD-PWUWZPNHSA-N 283.412 2.005 0 1 CEAF CN1c2c(Cl)cc(Cl)cc2C[C@@H]1C1=NCCN1 29340099 ZTOGAQRDWLUFPP-SNVBAGLBSA-N 270.163 2.356 0 1 CEAF COC(=O)/C=C/c1ccc(OCC[C@H](C)CO)cc1 34523762 NVSFJPDUDSYLAJ-ZCRIDZFUSA-N 264.321 2.270 0 1 CEAF O=C(CCc1ccc(Cl)cc1)C(=O)N1CCCC1 1911581863 LADVPUHTGMXMPK-UHFFFAOYSA-N 265.740 2.464 0 1 CEAF O=C1CC[C@@H]2[C@H]3c4c(ccc(O)c4O[C@@H]13)C[C@H]2NCC1CC1 49035291 NZQNKNYYLWWVAO-GWLLULGVSA-N 299.370 2.140 0 1 CEAF COc1ccccc1C(=O)O[C@H]1C[C@H]2CCC[C@H]1N2 253665457 JMIQDCYPPMQGKE-QKCSRTOESA-N 261.321 2.135 0 1 CEAF C[C@@H](C(=O)Nc1ccc(Cl)cc1)N1C(=O)C[C@@H](C)C1=O 653840712 QINQOHPGHWZRSF-BDAKNGLRSA-N 294.738 2.062 0 1 CEAF COc1cc2c3c(c1)O[C@@H]([C@@H]1CCCCO1)[C@@H](C2)C3=O 587456681 XISPSCIWHAGGQA-MQIPJXDCSA-N 274.316 2.380 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(c1ccn(C)n1)[C@@H](C2)C3=O 587433623 ZTZQWASXUYOKGI-MEDUHNTESA-N 284.315 2.092 0 1 CEAF Nc1ncnc2[nH]c(-c3ccc4c(c3O)CCCC4)nc12 586898947 SWANFVVVTNVEBK-UHFFFAOYSA-N 281.319 2.187 0 1 CEAF Nc1ccc(/C=C/c2nc3ccnc(O)c3[nH]2)cc1 587251809 NAXDFCZYNLGLFX-ZZXKWVIFSA-N 252.277 2.416 0 1 CEAF CC(C)CC(=O)[C@]1(C)N[C@H](C(=O)O)Cc2cccc(F)c21 962915370 VLVZPPLRTUXRDZ-LRDDRELGSA-N 293.338 2.255 0 1 CEAF CN1CCc2cn(C)nc2[C@]1(C)[C@H]1C[C@H]2C=C[C@H]1C2 963953875 DTRFDAZMOJZGJL-DUPGQFARSA-N 257.381 2.335 0 1 CEAF CCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C 13609137 FDRUOIJOXDAUQN-ZBFHGGJFSA-N 289.379 2.164 0 1 CEAF CCC/C=C/C[C@H]([C@H](C)O)n1cnc2c(N)ncnc21 13835537 QZMKAUPEGUOLDB-PFDYWKIBSA-N 275.356 2.077 0 1 CEAF in-vivo CCCCNC(=O)[C@H]1CC(=O)N(C2CCCCCC2)C1 2933322 MCUDBXQHVPUMTO-ZDUSSCGKSA-N 280.412 2.474 0 1 CEAF Cc1nc(CC(C)C)c(-c2ccc(P(=O)(O)O)o2)o1 59534509 PWNJQIKRBMTYRD-UHFFFAOYSA-N 285.236 2.245 0 1 CEAF C[C@@]12CC3CC(C(=O)Nc4nnn[nH]4)(C1)C[C@@](C)(C3)C2 100476696 GOFLHXNKRADRJU-XBNWETJKSA-N 275.356 2.135 0 1 CEAF COc1ccc(-c2cc(=O)n3cccc(O)c3n2)cc1 28711585 IEZWPPCHBXRJJQ-UHFFFAOYSA-N 268.272 2.076 0 1 CEAF CN1C(=N)N[C@](C)(c2cccc(-c3cccnc3)c2)CC1=O 38341415 UXSBRZQVDSXACZ-KRWDZBQOSA-N 294.358 2.350 0 1 CEAF CCS(=O)(=O)c1ccc2nc(C3=COCC3)[nH]c2c1 586913167 NTJACHSAEJGLKS-UHFFFAOYSA-N 278.333 2.118 0 1 CEAF CCc1cc(O)nc(SCc2nc3cnccc3[nH]2)n1 586966868 PQBLXEWRMVSSLG-UHFFFAOYSA-N 287.348 2.308 0 1 CEAF NC(=O)c1ccccc1-n1ncc2ccc(Cl)cc2c1=O 587653249 UNKLFCQHMXSAFU-UHFFFAOYSA-N 299.717 2.138 0 1 CEAF N=c1[nH]ccc2nc(/C=C/C(=O)Nc3ccc(F)cc3)[nH]c12 587167139 NNEKNDHJIKJAFT-AATRIKPKSA-N 297.293 2.161 0 1 CEAF CC(C)(C)[C@H](N)c1nc2cc3c(cc2[nH]1)NC(=O)CC3 587259071 QBULWGMECMUYNT-CYBMUJFWSA-N 272.352 2.494 0 1 CEAF COc1ccccc1Cc1ccc2c(O)nc(O)nc2n1 587559963 QZVLTZIYWVTZFQ-UHFFFAOYSA-N 283.287 2.035 0 1 CEAF Cc1cc2nc(CNC(=O)c3cscn3)[nH]c2cc1F 587027351 BKJBJGDSGAQTPA-UHFFFAOYSA-N 290.323 2.397 0 1 CEAF CC[C@]1(C)C[C@H]1c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 586887205 FKYXGPKFQLDSEJ-ULHQUTTKSA-N 251.721 2.274 0 1 CEAF N=c1[nH]c2nc([C@H]3C[C@@H]3C(F)(F)F)nc-2c(Cl)[nH]1 587092224 BGMDLKPQORBHOR-HRFVKAFMSA-N 277.637 2.036 0 1 CEAF Cc1ccnc2c1CCN[C@@]21CCc2cc(C(=O)O)ccc21 963070259 GDPLGYCPRLDXEM-GOSISDBHSA-N 294.354 2.424 0 1 CEAF CCOC(=O)c1noc2nc(C)nc(NC3CCCC3)c12 15735204 HDFBOOOFJGPDEP-UHFFFAOYSA-N 290.323 2.457 0 1 CEAF CN1[C@H]2CC[C@@H]1C[C@@H](OC(=O)c1cccc(O)c1)C2 100900374 OJADCNKLFKWRHJ-DABQJJPHSA-N 261.321 2.174 0 1 CEAF in-vitro Cn1c(=O)ccc2c3c(ccc21)NC(C)(C)CC3=O 103234292 JMNOULBESWALMI-UHFFFAOYSA-N 256.305 2.315 0 1 CEAF CNc1ncnc2c1ncn2Cc1ccccc1C 25970743 ICZAFTASFFYREJ-UHFFFAOYSA-N 253.309 2.225 0 1 CEAF CO[C@]1(CN2CCCCC2)COc2ccccc2O1 29476383 ZIAUHHNPLPFGKQ-HNNXBMFYSA-N 263.337 2.286 0 1 CEAF C[C@@H]1CC[C@@H]2C=C(CO)[C@@H]3C[C@@](C)(C(=O)O)C[C@@]123 2356722010 VZTMBTUPWNGPQT-USTATANYSA-N 250.338 2.452 0 1 CEAF CO[C@H](C)Cc1scnc1C(=O)Nc1nccs1 28127261 KZEVEDBAQBDXNN-SSDOTTSWSA-N 283.378 2.429 0 1 CEAF CO[C@@H]1CC(=O)[C@H]2[C@H]3C[C@H]4CCC[C@@]3(C)[C@@]4(C)[C@@]21O 2356862381 UZXXLMKEXLZQRT-UQQLTHAISA-N 264.365 2.168 0 1 CEAF N[C@@H](Cc1cccc(-c2ccccc2C(=O)O)c1)C(=O)O 45349363 YUTADGZYDHEORF-AWEZNQCLSA-N 285.299 2.006 0 1 CEAF CC1=C[C@H]([C@H]2O[C@@H]3CCCN4CCC[C@H]4[C@H]3[C@@H]2C)OC1=O 238774728 ROFRWHNTTQEGIC-IJOLSIAMSA-N 291.391 2.136 0 1 CEAF CNCCNc1nc(-c2ccncc2)cc2cnccc12 95558302 GIVLJYSTNKNCGZ-UHFFFAOYSA-N 279.347 2.323 0 1 CEAF O=C(O)CCCC[C@@H]1C[C@@H]2[C@@H](CO1)[C@H]1CC[C@H]2O1 253853628 OXRGSSRIZBRFRD-SYLRKERUSA-N 254.326 2.214 0 1 CEAF O=C1Cc2cc(Cc3ccccc3)ccc2C(=O)N1 653718353 NCGJZABOKAJCTD-UHFFFAOYSA-N 251.285 2.090 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCOC[C@@H]1F)O2 587387960 XPPGZHZJJXULOQ-GXTWGEPZSA-N 265.284 2.040 0 1 CEAF CC1(C)COc2c(-c3nc4c[nH]c(=N)[nH]c-4n3)cccc21 586912364 QXGUYDNADWMPFH-UHFFFAOYSA-N 281.319 2.054 0 1 CEAF C[C@H](Cc1nc2c(Br)ccnc2[nH]1)N(C)C 587191593 MUJFXWHCTVSSRD-SSDOTTSWSA-N 283.173 2.213 0 1 CEAF Fc1ccc(-c2nc3ncc[nH]c-3n2)nc1Br 587155449 LWYBMKVYXYOPGZ-UHFFFAOYSA-N 294.087 2.268 0 1 CEAF N=c1nc(O)c2nc(CCc3cc4ccccc4o3)[nH]c2[nH]1 586906965 IDPWBJLCDWUZEZ-UHFFFAOYSA-N 295.302 2.002 0 1 CEAF CC1=C[C@@H]2OC[C@]3(O)C(=O)CC[C@]3(C)[C@@]2(C)CC1 5767706 ALCGWQGTELZSPT-XQLPTFJDSA-N 250.338 2.232 0 1 CEAF CC(C)CNC(=O)C[C@@H]1CCc2cc3c(cc2O1)OCO3 15204167 FRGQLOUOISJEOS-LBPRGKRZSA-N 291.347 2.271 0 1 CEAF O=C(O)[C@H]1[C@H](c2ccccc2)c2ccccc2[C@@H](O)[C@H]1CO 17162907 RAESRZQFJCRAIX-YLFCFFPRSA-N 298.338 2.175 0 1 CEAF O=C(Oc1ccc(O)cc1)[C@@H]1[C@H]2CCC[C@@H]1NCC2 1857627330 LVMLFGCWPGBBGQ-LEWSCRJBSA-N 261.321 2.076 0 1 CEAF CCNC(=O)[C@H]1CCCN(C(=O)c2ccccc2F)CC1 61926691 NEPMXYYKKWOBOQ-LBPRGKRZSA-N 292.354 2.204 0 3 CEAF COCCNc1nc(C)cc2nn(-c3ccccc3)c(N)c12 72112367 TWVMKRXDNNZEJD-UHFFFAOYSA-N 297.362 2.369 0 1 CEAF Cc1nc2c(OCc3ccccc3)cccn2c1C(N)=O 28003547 OOWRQUCIDUVJAS-UHFFFAOYSA-N 281.315 2.321 0 1 CEAF CC(=O)O[C@@H]1CC=C2[C@H](O)CC[C@H](C)[C@@]2(C)[C@@H]1C(C)=O 2356802340 SCQSPUZVVMSPML-AGLUOJRNSA-N 280.364 2.251 0 1 CEAF CCOC(=O)c1nc[nH]c1C(=O)N[C@@H](C)c1ccccc1 36387798 RXHXZSHVCCVLGS-JTQLQIEISA-N 287.319 2.077 0 3 CEAF Cc1n[nH]c2ccnc(-c3ccc(S(C)(=O)=O)cc3)c12 74388358 AFXCVXMAAAQWQG-UHFFFAOYSA-N 287.344 2.337 0 3 CEAF COC(=O)c1cc(Cl)[n+]([O-])c2c1CCCCCC2 84669058 GKWMQUXIKUACDF-UHFFFAOYSA-N 269.728 2.419 0 1 CEAF O=C(CCN(CCO)Cc1ccccc1)c1cccnc1 45357610 BEHOKHXYSDFKDI-UHFFFAOYSA-N 284.359 2.149 0 1 CEAF CCOC(=O)[C@@H]1CCC(c2ccc(OC)cc2)=NO1 40836482 NBKWEFKBEUEWNZ-ZDUSSCGKSA-N 263.293 2.141 0 1 CEAF c1cc(Cn2ccnn2)c2c(c1)[C@@H](c1ncc[nH]1)CC2 40936164 NWOPXVBDDVLPJQ-AWEZNQCLSA-N 265.320 2.128 0 1 CEAF CCn1c(=O)c2ccccc2n(-c2ccccc2)c1=O 95559092 KUEBNKDZYUCHEK-UHFFFAOYSA-N 266.300 2.172 0 1 CEAF NCCOc1nc(-c2ccncc2)cc2cnccc12 95560873 DAGKXAWMGQZKFD-UHFFFAOYSA-N 266.304 2.029 0 1 CEAF COc1ccc2c(c1)n(O)c(-c1ccc(C)cc1)c(N)[n+]2=O 367975759 SNSUMLGUTIOQIL-UHFFFAOYSA-N 298.322 2.359 0 1 CEAF CS[C@H]1CCCc2cc3c(O)nc(O)nc3nc21 587562609 HNPFUSBJGFJCDW-QMMMGPOBSA-N 263.322 2.176 0 1 CEAF COc1cc2c3c(c1)O[C@@]1(CCCc4c[nH]nc41)[C@@H](C2)C3=O 587438433 FORFVAGKMUFESR-SJCJKPOMSA-N 296.326 2.398 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(c1ccncc1N)[C@@H](C2)C3=O 587433096 NKXQKWGNHHIIPD-SJCJKPOMSA-N 296.326 2.335 0 1 CEAF O=S(=O)(Cc1nc2cncc(Cl)c2[nH]1)C1CCCC1 586924053 FWIHXECDQLOKFE-UHFFFAOYSA-N 299.783 2.469 0 1 CEAF CC(=O)N(C(C)=O)c1c(C)[nH]c2c(C(=O)O)cccc12 587637680 FYQADOOYCJFAAF-UHFFFAOYSA-N 274.276 2.074 0 1 CEAF Cc1cnc2nc(-c3ccc(N(C)C)cn3)[nH]c2c1 587195625 YLYWEYNMYBTMRP-UHFFFAOYSA-N 253.309 2.394 0 1 CEAF Cc1ccnc2c1CCN[C@@]2(C)C1CCN(C)CC1 963076931 UOQGQZQFWLYRFJ-INIZCTEOSA-N 259.397 2.093 0 1 CEAF Cc1cc(F)ncc1[C@@H]1NCCc2c(C)ccnc21 963078145 XJGAPIIGSRWGMS-HNNXBMFYSA-N 257.312 2.468 0 1 CEAF O[C@H](CNC1CCNCC1)c1ccc(Cl)c(Cl)c1 5176092 CQIFLHOARSROJT-CYBMUJFWSA-N 289.206 2.368 0 1 CEAF COC(=O)c1c(O)cc2c(c1O)C=CC(C)(C)O2 13484874 GKOKHOHRWCGSLJ-UHFFFAOYSA-N 250.250 2.069 0 1 CEAF Oc1ccc(-n2cnc3cc(O)cc(O)c3c2=S)nc1 13685507 ARDGKRAEEBANRD-UHFFFAOYSA-N 287.300 2.267 0 1 CEAF S=C(NCCCCc1c[nH]cn1)NCc1ccccc1 13741804 JXZWOXSMGANMAP-UHFFFAOYSA-N 288.420 2.397 0 1 CEAF CCN(CCO)c1ncnc2onc(-c3ccccc3C)c12 15727149 GNDXXNDANSPUTA-UHFFFAOYSA-N 298.346 2.412 0 1 CEAF O[C@]1(c2ccccc2)c2cc(F)ccc2C2=NCCN21 3610023 RVROVJJHPUKGLK-MRXNPFEDSA-N 268.291 2.095 0 1 CEAF CC1=C(C(=O)O)[C@]2(C)CCC[C@](C)(C(=O)O)[C@H]2C[C@H]1O 2356452748 CEIDCYCXCMFPMO-MMDVMMEASA-N 282.336 2.049 0 1 CEAF CCCCN1c2c(c(C)nc3ncnn23)C[C@@H]1CC 28015407 NWCFCSOGDMPHFG-NSHDSACASA-N 259.357 2.374 0 1 CEAF Nc1ncc([C@H]2C[C@H]3CC[C@H]2N3)cc1Br 100047991 IXUZOXDIVNIWSJ-NQMVMOMDSA-N 268.158 2.034 0 1 CEAF CCc1cc(O)n2nc(NCc3ccccc3C)nc2n1 21785388 JWJOYZWMRDDRLK-UHFFFAOYSA-N 283.335 2.313 0 1 CEAF O=C1N[C@H]2CCCC[C@H]2N1c1nc2ncccc2o1 26655703 TVQBBUXMWAXFBW-DTWKUNHWSA-N 258.281 2.064 0 1 CEAF Cc1ccc(NS(=O)(=O)c2ccc3c(c2)O3)c(N)c1 84712550 UIGWMFHVSLVUBB-UHFFFAOYSA-N 276.317 2.484 0 1 CEAF NC(=O)c1cccc2[nH]c([C@H]3CCN(C4CCCC4)C3)nc12 40379373 NMAVQCGGQINJLI-NSHDSACASA-N 298.390 2.394 0 1 CEAF COc1ncccc1-c1cccc2c1CC(=O)[C@@H](N)CC2 473085514 XGFYGCAXDOVMCM-HNNXBMFYSA-N 282.343 2.142 0 1 CEAF Cc1c(-c2ncnn2C)nc2cccc3c2c1CC3 587211500 RQSDLYJAOVEERX-UHFFFAOYSA-N 250.305 2.437 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@@H]3O[C@@H]31)O2 587409150 PZQJUDRDHVTLOM-QEJZJMRPSA-N 259.305 2.233 0 1 CEAF N=c1cc2nc(-c3ccccc3/C=C\C(=O)O)[nH]c2c[nH]1 586879898 OGLCJIUKMZUDID-WAYWQWQTSA-N 280.287 2.135 0 1 CEAF COc1cnc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)nc1 587393893 NXXANPGPKUMQJR-ZDUSSCGKSA-N 285.303 2.082 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(C1=NCCS1)[C@@H](C2)C3=O 587454164 VHHGAQZMUXQDOH-ZUZCIYMTSA-N 289.356 2.347 0 1 CEAF Cc1ncsc1-c1c[nH]cc1-c1nc2cnnc(O)c2[nH]1 587028801 XPZCTFJGGNNBMH-UHFFFAOYSA-N 298.331 2.486 0 1 CEAF Cc1ccc2nc(-c3cnc([C@@H](C)O)s3)[nH]c2n1 587022739 WMIAXXBAECZNMB-SSDOTTSWSA-N 260.322 2.443 0 1 CEAF CN(CCCO)C[C@H](O)C(c1ccccc1)c1ccccc1 169322441 WOGSKGRPHLDNLO-SFHVURJKSA-N 299.414 2.494 0 1 CEAF c1cc(OC2CCC2)c2c(c1)N1CCNC[C@H]1CC2 1772582988 VLQFKJLFCBKDBP-GFCCVEGCSA-N 258.365 2.342 0 1 CEAF CCc1nc2cc(O)cc(O)c2c(=O)n1-c1ccc(O)cc1 13685425 XPIOXZHGLYQLNZ-UHFFFAOYSA-N 298.298 2.065 0 1 CEAF COc1ccc(CCNc2cccn3ncnc23)cc1 169313261 OFRXKDUVEBWAMJ-UHFFFAOYSA-N 268.320 2.393 0 1 CEAF CCCCOc1cc(C)c(N(C)C(=O)CN)c(C)c1 169315381 MBUGBXOIUPPWIB-UHFFFAOYSA-N 264.369 2.404 0 1 CEAF CC1=C2C[C@@]3(C)[C@H](CCC[C@H]3C)[C@@H](O)[C@@H]2OC1=O 2356349459 FRKSUZNYGQQZCP-ZSTIDAEKSA-N 250.338 2.435 0 1 CEAF C[C@@H](c1ccc(Br)cc1)C(C(=O)O)C(=O)O 6437373 TYGVBFOMMPIOEY-LURJTMIESA-N 287.109 2.338 0 1 CEAF CN1CCN([C@H]2c3ccccc3OCc3ncccc32)CC1 27870791 KMVYVLJOBMLFRD-GOSISDBHSA-N 295.386 2.311 0 1 CEAF CN1C(=O)[C@H]2C[C@@H](CN2C2CCCC2)Oc2ccccc21 2356307174 ZUDBOSPJAHJYKR-DZGCQCFKSA-N 286.375 2.427 0 1 CEAF CC(=O)OC[C@@H]1[C@@H]2C[C@@H]2[C@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@H]12 2356607517 KMLXDZVWXKXHQO-UZVBGSJOSA-N 290.359 2.474 0 1 CEAF COC=C(C(=O)OC)[C@H](C)[C@H](O)C=Cc1ccccc1 2356652819 REMSURQDUDTWHG-SWLSCSKDSA-N 276.332 2.400 0 1 CEAF CC[C@@H]1CN2CC[C@H]1C[C@H]2COC(=O)NC(C)C 2356867472 WSAQIOUQCNMQKZ-AGIUHOORSA-N 254.374 2.241 0 1 CEAF CCC(=O)N1CC[C@@](C)(C(=O)NCc2ccc(F)cc2)C1 61907269 IUSJGTCOXLCGFI-MRXNPFEDSA-N 292.354 2.091 0 3 CEAF NN1C(=O)[C@H](c2ccccc2)C[C@@H](c2ccccc2)C1=O 73198972 AWPUIBNXFSCXLO-GJZGRUSLSA-N 280.327 2.187 0 1 CEAF Cc1ccccc1N1C(N)=NC(N)=NC12CCCCC2 45287539 PVQVHFBWNCTVCA-UHFFFAOYSA-N 271.368 2.105 0 1 CEAF CN1CCc2[nH]c3ccc(-c4cnc(N)nc4)cc3c2C1 299861459 LLDGYYSGARNMTI-UHFFFAOYSA-N 279.347 2.195 0 1 CEAF CCOC(=O)Cc1nc2cc(C(F)(F)F)cnc2[nH]1 587777597 STYNITPERYKPBV-UHFFFAOYSA-N 273.214 2.082 0 1 CEAF COc1cc2c3c(c1)O[C@](C)(Cn1ccc(C)n1)[C@@H](C2)C3=O 587433430 XYSCZYCSHZXKAN-SUMWQHHRSA-N 298.342 2.406 0 1 CEAF COc1cccc2nc([C@H](O)c3cccc(O)c3)[nH]c12 586888970 DODPBAHVUYRTFB-CQSZACIVSA-N 270.288 2.359 0 1 CEAF Cc1ccc2nc(-c3cccc(NC(N)=O)c3)[nH]c2n1 587242091 MSKQRRFYVXMKBQ-UHFFFAOYSA-N 267.292 2.424 0 1 CEAF Oc1cccc([C@H](O)c2nc3cncc(Cl)c3[nH]2)c1 586891308 OKPCOUBXYVSGSV-LBPRGKRZSA-N 275.695 2.399 0 1 CEAF C[C@@H]1C(=O)CC[C@H]1Cc1nc2cc3c(cc2[nH]1)OCO3 587961033 DEWNYRSSFMWRCF-IUCAKERBSA-N 272.304 2.449 0 1 CEAF C[C@H]1CC[C@H](O)[C@@]2(C)C[C@H]3OC(=O)[C@H](C)[C@H]3C=C12 1857614986 FEYQLIJGWGWQNT-OWMPLXDVSA-N 250.338 2.291 0 1 CEAF CCOC(=O)CC[C@@]1(C)CC(=O)c2cc(O)ccc2O1 143506916 DMYZQKXWRFICJI-HNNXBMFYSA-N 278.304 2.459 0 1 CEAF N=C(N)c1ccc2nc(-c3cccc(F)c3O)[nH]c2c1 13863691 PJDBBQFSBXNSTE-UHFFFAOYSA-N 270.267 2.359 0 1 CEAF CC1(C)[C@H](O)CC[C@]2(C)[C@@H]3COC(=O)C3=CC[C@@H]12 14449461 BXRHNOVSIVSFJG-NWJSVONSSA-N 250.338 2.293 0 1 CEAF endogenous,in-man CCC1CC(n2cnc(C[C@@H](CCCN)C(=O)O)c2)C1 169698744 NAMYEQZWSGWUPW-MBHSVXNSSA-N 279.384 2.226 0 1 CEAF COC(=O)C1=C(C)N2CCO[C@@H]2C[C@@H]1c1ccccc1 1635016 AOCZIBWTJRPJPB-ZIAGYGMSSA-N 273.332 2.279 0 1 CEAF CC(C)C(=O)N[C@@H]1CCCN1C(=O)/C=C\c1ccccc1 3965543 MHTFRPKYOLEGDG-WOLCWHLNSA-N 286.375 2.421 0 1 CEAF biogenic,in-vitro CCCCCCC1=NOC[C@]1(C)C(=O)N[C@@H](C)CN(C)C 4213265 RFHNNONCWJRCBW-BBRMVZONSA-N 297.443 2.416 0 1 CEAF CC(C)O[C@@H]1CC(C)(C)[C@@](O)(C=C[C@H](C)O)[C@@](C)(O)C1 2356406242 QZDXENLUTLICBF-XRGAULLZSA-N 286.412 2.019 0 1 CEAF CN(C)c1nccc2c1nnn2Cc1ccccc1F 27410375 AFHOOUKNRDXQPL-UHFFFAOYSA-N 271.299 2.080 0 1 CEAF Cn1cc(C(N)=O)c(Nc2ccc3ccccc3c2)cc1=O 28821873 FRMIAVFIMVIMBC-UHFFFAOYSA-N 293.326 2.381 0 1 CEAF CCC(=O)Nc1ccc(OC[C@H](O)[C@@H](C)NC(C)C)cc1 28769536 ZKKHZWXHBQYNRM-DOMZBBRYSA-N 294.395 2.161 0 1 CEAF CCCCN(C(C)=O)c1nc2ccccc2c(=O)o1 27526923 PLPWPHCZYFQRIR-UHFFFAOYSA-N 260.293 2.341 0 1 CEAF O=C1CC[C@@H](CCCC(=O)OCc2ccccc2)N1 27558336 MRMIAWUEKAFBGS-CYBMUJFWSA-N 261.321 2.179 0 1 CEAF COc1ccc(CC(=O)N(C)C(=O)C=CSC)cc1 2356515035 WZFPNQNJWSIKOC-UHFFFAOYSA-N 279.361 2.099 0 1 CEAF C[C@@H]1CCC(=O)[C@@H]2CC(=O)[C@@H](C(C)(C)O)C[C@@]12C 2356817088 DHFKOIHDEUOUQI-LMCGPQHNSA-N 252.354 2.358 0 1 CEAF CN[C@@H]1Cc2c[nH]c3cccc(c23)[C@H]1/C=C(/C)CO 38273135 SAHHMCVYMGARBT-NFNYYWLXSA-N 256.349 2.334 0 1 CEAF N[C@H](C(=O)N1[C@@H](F)[C@@H](F)[C@H](F)[C@H]1F)C1CCCCC1 36310833 PZSXWJMZTKAVJF-AJBSGBCOSA-N 282.281 2.004 0 1 CEAF COC(=O)C1=Cc2cc(Cl)ccc2OC(=O)C1 1911586114 SQGJXKVCHUGBEN-UHFFFAOYSA-N 252.653 2.206 0 1 CEAF O=C(OC[C@H]1[C@@H](O)CCN2CCCC[C@H]12)c1ccccc1 85847133 GPGRTALYVPJSHH-OAGGEKHMSA-N 289.375 2.079 0 1 CEAF OC[C@H]1[C@@H]2CNC[C@]12c1ccc(Cl)c(Cl)c1 45390576 ZGPLGLWQWPXKAN-HOTUBEGUSA-N 258.148 2.073 0 1 CEAF Cc1cc2c(c(=O)o1)C=C1CC[C@H]([C@H](C)CN)C[C@@H]1O2 84617578 NEUZQTKGOHALOL-PUYPPJJSSA-N 275.348 2.488 0 1 CEAF O=C1CCC[C@@]23C[C@@]24CCCN2CCCC(=CN13)[C@@H]24 238761398 DVPPDOSWXOFLPJ-BZUAXINKSA-N 258.365 2.284 0 1 CEAF Oc1ccc(-c2cnnn2-c2ccc(O)cc2)cc1 95921370 VJAKQEJLSICLIC-UHFFFAOYSA-N 253.261 2.346 0 1 CEAF in-vitro O=C(O)Cc1ccc2c(c1)[C@@H](O)c1ccccc1CO2 139118901 XWGFEKBUNZWYGY-INIZCTEOSA-N 270.284 2.288 0 1 CEAF COc1cncc2nc([C@@H](N)c3ccsc3)[nH]c12 587024840 BWLXMIDXTLHZLL-JTQLQIEISA-N 260.322 2.076 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1n[nH]cc1C)O2 587397072 RQAFNKHWUPOEGM-LBPRGKRZSA-N 257.293 2.315 0 1 CEAF CCCc1c(O)ccc2c1O[C@@](C)([C@@H]1CO1)CC2=O 587483413 FNOWINDZBGXVGI-DZGCQCFKSA-N 262.305 2.467 0 1 CEAF CN[C@H](c1cccnc1)c1nc2ccc(Cl)nc2[nH]1 587220389 BEMLEQLKUGWIMU-LLVKDONJSA-N 273.727 2.315 0 1 CEAF C[C@H]1C(=O)CC[C@@H]1Cc1nc2c(Cl)ncnc2[nH]1 587960874 CGXDDEPPMOVUIH-RNFRBKRXSA-N 264.716 2.164 0 1 CEAF Cc1cc2nc(-c3nn(C)c(O)c3F)[nH]c2cc1F 587154273 BJZBYAKXAJPGOE-UHFFFAOYSA-N 264.235 2.256 0 1 CEAF COCC(C)(C)[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587441501 KURIKANRJNEMGT-ABAIWWIYSA-N 276.332 2.484 0 1 CEAF COc1ccc(OC)c2c1C[C@@H](C)N[C@H]2c1cnccn1 963614885 ZPBLAUOYCJLFIP-HWPZZCPQSA-N 285.347 2.117 0 1 CEAF O=c1cc(/C=C/c2ccc([N+](=O)[O-])cc2)occ1O 224110207 NIOXCPNOKVOMLX-ZZXKWVIFSA-N 259.217 2.424 0 1 CEAF O=C1C[C@@]23CCC4(C[C@@H]2CCC[C@H]3O1)OCCO4 5600455 WMALBTVORGWWAC-LOWVWBTDSA-N 252.310 2.015 0 1 CEAF CC1=C[C@H](O)CC(C)(C)[C@]1(O)/C=C/C(C)=C\C(=O)O 169644165 MWGXQVSTMXPXIW-PMCPXRDQSA-N 266.337 2.042 0 1 CEAF Cc1nccn1CCc1nnc(S)n1-c1ccccc1 2489103 OBNQJNFZFMUPFK-UHFFFAOYSA-N 285.376 2.304 0 1 CEAF O=C(O)COc1ncn(-c2ccc(Cl)cc2Cl)n1 2524268 MVMWJADSZKNEHQ-UHFFFAOYSA-N 288.090 2.038 0 1 CEAF C[C@@H](CC1CCCCC1)OC(=O)[C@@H]1CCN1C#N 28351005 BEMWXCUECCHZDO-AAEUAGOBSA-N 250.342 2.444 0 1 CEAF CN1[C@@H]2CC[C@@H]1CC(OC(=O)c1cccc3[nH]cnc13)C2 100840211 HANQCEUNTSKHKR-GHMZBOCLSA-N 285.347 2.345 0 1 CEAF CCOC(=O)c1[nH]c(=O)n2cccc(-c3ccccc3)c12 28764185 TXMPBOVZCXJSKT-UHFFFAOYSA-N 282.299 2.471 0 1 CEAF O=c1[nH]c2c(n3ccnc13)[C@]1(CCCCN1)c1ccccc1-2 26735360 ADGIGVXMCDDQOV-KRWDZBQOSA-N 292.342 2.020 0 1 CEAF Oc1nc2nonc2nc1-c1ccc(C(F)(F)F)cc1 26847716 FILVTRBSBKNUJU-UHFFFAOYSA-N 282.181 2.404 0 1 CEAF CC1(C)[C@@H]2CC[C@]3(C)OC(=O)CC[C@H]3[C@H](C(=O)O)[C@@H]21 2356583607 AFMMLDAVYSFRHS-PXDPMPQASA-N 266.337 2.465 0 1 CEAF OC[C@@H]1C[C@@H]2COCN3CCC[C@]4(CCCC[C@@H]14)[C@@H]23 2356768817 RXMOFQMQVNFTLE-NPJQDHAYSA-N 265.397 2.244 0 1 CEAF Cc1c(O)cc(O)c2c1[C@H](C)[C@H](C)O[C@H]2CC(=O)O 2356796125 MVYNCALKQXJGNE-ZYAQMDEOSA-N 266.293 2.444 0 1 CEAF CN1C(=O)[C@@]2(CCN[C@@H]2c2ccc(O)cc2)c2ccccc21 3015361 JWEFIUOAMDDLAK-AEFFLSMTSA-N 294.354 2.341 0 1 CEAF biogenic Cc1cnc(N2CCC[C@@H]2C)nc1N[C@@H]1CCSC1=O 82202077 OTPJWKFFSYZJSO-WDEREUQCSA-N 292.408 2.218 0 1 CEAF Cc1nc([C@@H]2CC(c3ccc(O)c(F)c3)=NO2)no1 42922238 ARHPVLJEWVJHQV-NSHDSACASA-N 263.228 2.088 0 1 CEAF Oc1nnc(Cc2ccc(F)cc2)c2c1CCCN2 84729800 AUYBTOGLGOBKNJ-UHFFFAOYSA-N 259.284 2.270 0 1 CEAF COn1c(Sc2ccccc2)c(C)c(=O)[nH]c1=S 98082385 WGESNUIFYUDFSX-UHFFFAOYSA-N 280.374 2.424 0 1 CEAF O=C(O)c1cc(F)cc2nc(COC(F)(F)F)[nH]c12 587125766 UHFHEVADNKTNAP-UHFFFAOYSA-N 278.161 2.437 0 1 CEAF Oc1nncc2[nH]c(-c3ccc(Cl)c(Cl)n3)nc12 587083960 FQDXJCBNPYJNKZ-UHFFFAOYSA-N 282.090 2.427 0 1 CEAF O=C(Cc1ccc(Cl)cc1)c1nc2c(O)ncnc2[nH]1 587069215 FZJIGCPSYKOHRK-UHFFFAOYSA-N 288.694 2.137 0 1 CEAF c1cnc2ccc3nc(CC4OCCO4)[nH]c3c2c1 586908829 RZZMBQJHCXTEEY-UHFFFAOYSA-N 255.277 2.027 0 1 CEAF O=C1CCC[C@H]2O[C@@H](COC(=O)c3ccccc3)C[C@H]2O1 5922633 KASFDCSIVMCIEW-MGPQQGTHSA-N 290.315 2.097 0 1 CEAF CCCc1c(OC)nc2nc(-c3noc(C)n3)cn2c1C 13822377 RZKZQWJQUUAYAU-UHFFFAOYSA-N 287.323 2.357 0 1 CEAF CC1(C)C(=O)c2ccccc2[C@@H](n2ccccc2=O)[C@@H]1O 13832204 WONRPBCIKIISBV-ZBFHGGJFSA-N 283.327 2.021 0 1 CEAF COc1ccc([C@H]2COC(N)=N2)c(C(F)(F)F)c1 169698846 ZXWXVPUCXAXYQY-SECBINFHSA-N 260.215 2.100 0 1 CEAF O=C(/C=C/c1ccc(O)cc1)NC(=O)c1ccccc1 1857596249 CBDBHTCKSUVSOQ-DHZHZOJOSA-N 267.284 2.362 0 1 CEAF COC1=C2CC[C@@]2([C@@H]2CC(C)(C)CC2=O)COC1=O 2356380860 SQAJBLLKNJJZBA-MEBBXXQBSA-N 264.321 2.229 0 1 CEAF COC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)O 7992796 WVPXXBMKFDOHNJ-SWLSCSKDSA-N 275.304 2.079 0 3 CEAF O=C(COC(=O)[C@@H]1C[C@@H]2C=C[C@@H]1C2)Nc1ccccc1 104185001 ZDWSJSVIFIVXPS-YRGRVCCFSA-N 271.316 2.381 0 1 CEAF CN1[C@@H]2CCC[C@@H]1CC(NC(=O)c1cnn3ccccc13)C2 100051849 OPLIAUWCJLGFEH-ZIAGYGMSSA-N 298.390 2.079 0 1 CEAF CCCNC1=C[C@@H]2NC(=O)C=C(C(F)(F)F)[C@@H]2C=C1C 101109805 JDJJAMWOVKXUFS-CABZTGNLSA-N 286.297 2.433 0 1 CEAF O[C@H](c1nnc(-c2ccncc2)[nH]1)[C@H]1CC=CCC1 103176442 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587255302 CPCXBBBBGOOZIZ-CYBMUJFWSA-N 268.320 2.066 0 1 CEAF CCCNc1ncnc2c1cnn2C[C@H](O)c1ccccc1 13682879 SDPUTSOAEVCZBS-AWEZNQCLSA-N 297.362 2.382 0 1 CEAF COC(=O)[C@H]1C[C@H]1[C@@H](NC(=O)c1ccc[nH]1)c1ccccc1 13828898 QFDNQKXAKOYXLV-IPYPFGDCSA-N 298.342 2.295 0 3 CEAF COc1c(Nc2ccc(N3CCCCC3)cc2)c(=O)c1=O 169323210 ZVLIVUDAOMPAGY-UHFFFAOYSA-N 286.331 2.025 0 1 CEAF O=CNc1ccc2c(c1)-c1ccccc1S2(=O)=O 26176099 LZMIYIFIOLFGIT-UHFFFAOYSA-N 259.286 2.068 0 1 CEAF Cc1cccc2c1nc1n2[C@H](CNC(C)C)COC1 2356299865 PQFJIKAGXMFFKQ-GFCCVEGCSA-N 259.353 2.414 0 1 CEAF CC(C)Oc1cc(N2CCOCC2)nc2cnccc12 1911579569 BNNUTIYKTPRRLT-UHFFFAOYSA-N 273.336 2.254 0 1 CEAF O=C(O)c1[nH]nc2c1C[C@H](c1cc(F)cc(F)c1F)C2 58534812 RLMNVSLAEYDKEG-YFKPBYRVSA-N 282.221 2.408 0 1 CEAF CC[C@H]1C(=O)N2C=CS[C@@H]2N(Cc2ccccc2)C1=O 28768025 NDJNLHUEDJOOBT-WFASDCNBSA-N 288.372 2.385 0 1 CEAF O=C1c2ccc(O)cc2C(=O)N1c1ccc(O)cc1F 28818137 XKWJJULMHVTYOH-UHFFFAOYSA-N 273.219 2.038 0 1 CEAF CCOC(=O)[C@@]1(C)CCCN1C(=O)c1ccccc1OC 61907543 XNKNIUNTLOHCKO-MRXNPFEDSA-N 291.347 2.253 0 3 CEAF CC1(C)CCC(=O)[C@]2(C)O[C@H]3C[C@@]12CC=C3CO 2356807435 XTKBFFMTDWZKDT-CQDKDKBSSA-N 250.338 2.232 0 1 CEAF CCCNC(=O)c1cc([C@@H]2CCCCN2C(=O)OC)on1 61902619 FMUFCDFEXIMIPI-NSHDSACASA-N 295.339 2.108 0 3 CEAF CN1CCC=C([C@@H]2SCC(=O)N2Cc2ccccc2)C1 45301076 GDUOJLYDLHEXOD-INIZCTEOSA-N 288.416 2.350 0 1 CEAF CC(=O)c1ccc(Nc2nc(C[C@H](C)O)ns2)cc1 82051802 JICFEYLCEZBDBO-QMMMGPOBSA-N 277.349 2.408 0 1 CEAF Cc1ccccc1CC(=O)N[C@@H]1COc2ncccc21 146512030 SZHJXTOWTQJEMK-CQSZACIVSA-N 268.316 2.182 0 1 CEAF COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@H]1c1cc(F)cc(F)c1)N2 253681664 BTXOQFKISOWLCT-IGQOVBAYSA-N 281.302 2.362 0 1 CEAF c1ccc2[nH]c(-c3nonc3-n3cccc3)nc2c1 299862783 NZFDJDVIQMMRQZ-UHFFFAOYSA-N 251.249 2.404 0 1 CEAF O[C@]1(c2ccc(Cl)cc2)CN2CCCC[C@H]2CO1 299847046 QYWLLHLZOCVOSH-UONOGXRCSA-N 267.756 2.370 0 1 CEAF COC(=O)CC[C@H](N)c1nc2cccc(Cl)c2[nH]1 587258540 MSKWWXAMOMFNEF-QMMMGPOBSA-N 267.716 2.169 0 1 CEAF C=C(NC(C)=O)c1nc2ccc(C(C)(C)C)nc2[nH]1 587203952 RDIZTQFIEXQWJU-UHFFFAOYSA-N 258.325 2.362 0 1 CEAF COc1cc2c3c(c1)O[C@@H](CCn1cccn1)[C@@H](C2)C3=O 587433192 WCHXYZZZVWYVFL-OLZOCXBDSA-N 284.315 2.098 0 1 CEAF NC(=O)Nc1ccc(-c2nc3cc(O)ccc3[nH]2)cc1 587243432 LCNIRJQSPBPMTD-UHFFFAOYSA-N 268.276 2.426 0 1 CEAF CC(C)(C)c1ccc2nc(/C=C/S(C)(=O)=O)[nH]c2n1 586925299 GPNXIFZCAHTXEG-BQYQJAHWSA-N 279.365 2.271 0 1 CEAF COc1cc2c3c(c1)O[C@@](CN)(c1ccccc1)[C@@H](C2)C3=O 587433298 QEMDYMPKYDQOSL-KSSFIOAISA-N 295.338 2.297 0 1 CEAF CC1=C[C@H]2O[C@]3(CO)C[C@@H](O)C[C@@]3(C)[C@@]2(C)CC1 14854741 LRGJZQCUGTZKGE-AICCOOGYSA-N 252.354 2.024 0 1 CEAF endogenous,in-man CO[C@@]12C=C3[C@H](O)CC[C@H](C)[C@@]3(C)CC1=C(C)C(=O)O2 15054487 KOPBXBMGJCLPOI-CZLJMHDISA-N 278.348 2.330 0 1 CEAF CC(C)CCn1cnc2c1CC[C@@](CCCN)(C(=O)O)C2 169306710 ITXVEBBSPNHPTI-MRXNPFEDSA-N 293.411 2.228 0 1 CEAF C[C@H]1CC[C@@H](O)[C@@]2(C)C[C@H]3OC(=O)[C@H](C)[C@H]3C=C12 1857614985 FEYQLIJGWGWQNT-BYHNYURESA-N 250.338 2.291 0 1 CEAF NC(=O)c1cc2ccccc2n1-c1cccc(C(=O)O)c1 1857632210 UAAAJVMUNOIAKG-UHFFFAOYSA-N 280.283 2.428 0 1 CEAF Cc1cccc(Nc2ncnc3cnc(N)nc23)c1 3815202 OLZKKHBEDMOWRD-UHFFFAOYSA-N 252.281 2.054 0 1 CEAF O[C@]1(c2ccccc2F)Cc2ccccc2C2=NCCN21 27869297 RLMXJLHOVPIYRP-KRWDZBQOSA-N 282.318 2.289 0 1 CEAF COc1ccc2nc3n(c2c1)[C@H](CNC1CCC1)COC3 2356468263 WOOIPRSDETXYMI-GFCCVEGCSA-N 287.363 2.258 0 1 CEAF COc1ccc2sc3c(c2c1)N(C)CCNC3=O 3647068 WFLQIDRVSVUYIY-UHFFFAOYSA-N 262.334 2.090 0 1 CEAF CN1CC[C@H](CC(=O)O)[C@H](Cc2nc3ccccc3[nH]2)C1 2356431917 JUYSCEJYSDIQAD-VXGBXAGGSA-N 287.363 2.148 0 1 CEAF CC(=O)N1CCC2(CCN(Cc3ccncc3)CC2)CC1 3956021 BGCLITDGUJMNSF-UHFFFAOYSA-N 287.407 2.306 0 1 CEAF N=C1C(Cl)=C(O)O[C@H]1OC(=O)c1ccccc1 104078167 OJOQQPIMQUMZHE-LLVKDONJSA-N 253.641 2.185 0 1 CEAF c1ccc(CN[C@]23O[C@@H]4[C@H]5[C@H]6C[C@H]([C@@H]7[C@H]6[C@@H]4[C@@H]72)[C@H]53)cc1 100659676 AVESFRBKERIICX-CTZIZWBASA-N 265.356 2.259 0 1 CEAF CC(C)NC(=O)[C@@]1(C)CCN1C(=O)c1cccc(Cl)c1 61904101 UQUWCLSVZLVOIZ-OAHLLOKOSA-N 294.782 2.469 0 3 CEAF N=C(N)c1ccc(Cn2ccc3cc(C(=N)N)ccc32)cc1 26751502 PROZWKOUXGGBFS-UHFFFAOYSA-N 291.358 2.258 0 1 CEAF O=C1NC(=O)[C@H]([S@@](=O)c2ccc3ccccc3c2)S1 29219569 FLVMECNYQDKWKY-HXPMCKFVSA-N 291.353 2.257 0 1 CEAF OCCNc1nccc(-c2c[nH]c3ccccc23)n1 72107741 KDXIEQMFERTUAI-UHFFFAOYSA-N 254.293 2.029 0 1 CEAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)CC[C@H]31 95798344 HKCHUWGXRKQRJB-CYBMUJFWSA-N 256.305 2.396 0 1 CEAF COc1nc(NCCO)nc(Nc2ccccc2)c1N=O 95561641 LKLWPUFVJTZNTB-UHFFFAOYSA-N 289.295 2.031 0 1 CEAF c1cncc(CN[C@@H]2[C@@H]3[C@@H]4[C@H]5[C@H]6C[C@@H]4[C@H]2[C@@H]6C[C@H]53)c1 261085997 CNPQMMDLXZBMLB-KXWVLTBSSA-N 252.361 2.318 0 1 CEAF OC[C@]12CC[C@H](C1)[C@H](n1cnc3c(NC4CC4)ncnc31)C2 299841458 ZWYRKODAWPMOAL-NSODJVPESA-N 299.378 2.124 0 1 CEAF O=C(Nc1nc2nccc(-c3ccccc3)n2n1)C1CC1 299821743 LVADIZJYGPMAKF-UHFFFAOYSA-N 279.303 2.140 0 1 CEAF O=c1c2cc(Cl)ccc2cnn1-c1nccnc1Cl 587651564 MODVBIUNKBBDMT-UHFFFAOYSA-N 293.113 2.483 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnc(C)[nH]1)O2 587397124 SVSKNLQQHHABJJ-ZDUSSCGKSA-N 257.293 2.315 0 1 CEAF COc1cc(-c2nc3ncc[nH]c-3n2)cc(Cl)c1O 587046634 YZTCKEWHKASDMV-UHFFFAOYSA-N 276.683 2.339 0 1 CEAF Oc1ncnc2[nH]c(CCc3cc(F)c(F)c(F)c3)nc12 587139117 WPRNUSFLGHUSAN-UHFFFAOYSA-N 294.236 2.261 0 1 CEAF Cc1cc(Cl)cc2nc([C@H]3CSCC(=O)N3)[nH]c12 587042150 AIMGWMPTJQJAKS-SECBINFHSA-N 281.768 2.429 0 1 CEAF C[C@H](F)[C@H](N)c1nc2cc(C(F)(F)F)cnc2[nH]1 587126255 WARSDDBCULIRTO-FFWSUHOLSA-N 262.210 2.335 0 1 CEAF COc1cc2c3c(c1)OC1(C[C@@H](C)N[C@H](C)C1)[C@@H](C2)C3=O 587438258 DOFDLIMZRFLEFJ-BREBYQMCSA-N 287.359 2.342 0 1 CEAF O=C(Cn1cc2c(n1)CCCCC2)NCc1ccccc1 5148645 XGUSWTLUDYBKMW-UHFFFAOYSA-N 283.375 2.468 0 3 CEAF O=C(c1cc(=O)c2c(O)cccc2o1)N1CCCCC1 13558842 AVAAUZXARNSDGZ-UHFFFAOYSA-N 273.288 2.125 0 1 CEAF COc1cc(O)ccc1CC(=O)Cc1ccc(O)cc1 166122944 MFOUUOIYBNKWEE-UHFFFAOYSA-N 272.300 2.461 0 1 CEAF CN1C(=O)COc2ccc(Nc3n[nH]c4cccnc34)cc21 166965201 KYGSUBIAEPOSKM-UHFFFAOYSA-N 295.302 2.057 0 1 CEAF CCCCC(=O)N1CCC[C@@]2(O)c3ccccc3N(C)[C@H]12 1857600588 RYMORYALUZSZOV-IAGOWNOFSA-N 288.391 2.463 0 1 CEAF CC1(C)CC[C@H](O)[C@](C)(c2ccc(C(=O)O)cc2O)O1 2356397993 SSBNXPFUYGSWLX-WFASDCNBSA-N 280.320 2.256 0 1 CEAF COc1ccc(OC)c2c1-c1nnnn1CCC2(C)C 1636826 RCSRDNWLRMMEKT-UHFFFAOYSA-N 274.324 2.039 0 1 CEAF CC(C)(C)n1c(=O)n(-c2ccccc2)n(C(C)(C)C)c1=O 1650765 YFSFQHRQQABWMT-UHFFFAOYSA-N 289.379 2.311 0 1 CEAF Cc1ccc(CNc2c(Nc3ccncc3)c(=O)c2=O)cc1 103015301 ASNQMAVHHGGQRB-UHFFFAOYSA-N 293.326 2.342 0 1 CEAF CCOC(=O)c1cn[nH]c1NC(=S)NC1CCCCC1 103210003 FUESAAVMFILNJC-UHFFFAOYSA-N 296.396 2.206 0 1 CEAF Cn1cc2c(Cl)nc(NC(=O)c3ccccc3)nc2n1 103263517 CDVCEFBBSPIYLE-UHFFFAOYSA-N 287.710 2.269 0 1 CEAF COc1ccc2c(c1)O[C@@H](C)[C@@H](n1ccnc1)C2=O 27407491 CJFKUNZCKIDNLW-TVQRCGJNSA-N 258.277 2.097 0 1 CEAF COc1cc([C@@H]2OC[C@H]3COC[C@@H]32)cc(OC)c1OC 2356731654 UVZSIXCKTWPZPS-SUNKGSAMSA-N 280.320 2.046 0 1 CEAF N=C(NCCCCc1c[nH]cn1)NC1CCCCC1 26743368 UNJOYTKXNXWARP-UHFFFAOYSA-N 263.389 2.179 0 1 CEAF O=C(O)CCc1nc(C(=O)O)cc2c1[nH]c1ccccc12 2356793004 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FOTGUOIDJUQWLA-MRXNPFEDSA-N 291.395 2.367 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CN)(c1ccccc1)O2 587389586 LMJHHALYRGKVBG-QGZVFWFLSA-N 282.343 2.397 0 1 CEAF Cc1cccnc1C(=O)n1ncc2ccc(Cl)cc2c1=O 587651911 GZZDEFROLCQHSW-UHFFFAOYSA-N 299.717 2.442 0 1 CEAF CN[C@H](c1cccnc1)c1nc2c(Cl)ccnc2[nH]1 587225504 XGWJYAYOFGGOTB-SNVBAGLBSA-N 273.727 2.315 0 1 CEAF N[C@H](N=O)c1ccc(-n2cnc3ccccc32)nc1 957986626 UENKGXGAUQVHIJ-CYBMUJFWSA-N 253.265 2.144 0 1 CEAF Cc1cc2c(cc1O)[C@@H](C)C[C@@H](O)[C@]2(O)C(C)C 13381516 CBQXOSRRUVUEKT-AMFBXLIHSA-N 250.338 2.412 0 1 CEAF CO[C@]12C[C@H]3CCC[C@@H](C)[C@@]3(C)[C@@H](O)C1=C(C)C(=O)O2 15055181 UTOHVMLCPJSXEB-VMNQETLHSA-N 280.364 2.410 0 1 CEAF endogenous,in-man CNC[C@@H]1CCc2c(OC)ccc(Cl)c2C1=O 169319198 PRRIHCBZJBRBNH-QMMMGPOBSA-N 253.729 2.313 0 1 CEAF CC1CCN(C[C@H](O)[C@]23CC[C@H](CC2=O)C3(C)C)CC1 169333706 LXPMSMCVVQPZKO-KMFMINBZSA-N 279.424 2.475 0 1 CEAF c1ccc(CCN[C@@]23O[C@@H]4[C@@H]5[C@@H]6[C@H]([C@@H]7C[C@@H]6[C@@H]4[C@@H]72)[C@@H]53)cc1 169362748 BYVQTJXYHQZWAC-XEXJQHFJSA-N 279.383 2.302 0 1 CEAF O=c1ccc2ccc(O[C@H]3C[C@@H]4CC[C@H](C3)N4)cc2o1 115241860 PGUDASZQLOAZRX-DABQJJPHSA-N 271.316 2.455 0 1 CEAF CCN(CC)CCOc1cccc2c1OCCO2 3639141 FUQARLGVJBZNAE-UHFFFAOYSA-N 251.326 2.178 0 1 CEAF investigational CCCCC1C(C(=O)OC)=C(C)NC(C)=C1C(=O)OC 103188191 LKXRWIGZRIKEQU-UHFFFAOYSA-N 281.352 2.290 0 1 CEAF CC(=O)Nc1c(-c2ccc(F)cc2)nc2ncccn12 101489510 PNUGUBUMFPUDCU-UHFFFAOYSA-N 270.267 2.494 0 3 CEAF CC1(C)CCC(=O)[C@@H]2[C@@H]3C(=CC[C@H]21)CO[C@@H]3OC=O 100824247 MIBOGOAYMHICPV-YXCITZCRSA-N 264.321 2.084 0 1 CEAF endogenous,in-man C[C@@H]1CN=C(/C=C(\O)c2ccc(Cl)cc2)C(=O)N1 101741998 MVPQMEKABUNGDT-VNUQYUTRSA-N 264.712 2.198 0 1 CEAF O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]2C(=O)N1CCc1ccccc1)C31CC1 100735907 BHXAKQSRIFITCW-YHUYYLMFSA-N 293.366 2.426 0 1 CEAF C[C@@H]1[C@H](O)C(C)(C)C(=O)N1c1ccc(C#N)c(Cl)c1 116750823 RAPWOVFIXOTCEX-PELKAZGASA-N 278.739 2.334 0 1 CEAF Cc1ccc(Nc2cc(N(C)C)nc(N)n2)cc1C 26275754 WYIVGDDJLKZLLZ-UHFFFAOYSA-N 257.341 2.485 0 1 CEAF CC1=C[C@@H]2CC[C@]3(O)C(=O)CC[C@]3(C)[C@@]2(C)C[C@H]1O 2356550574 XUIVUOMONAAENH-FSNAAORZSA-N 264.365 2.214 0 1 CEAF O=C1N[C@H](c2ccccc2)[C@@H](O)N1c1ccccc1 27710117 JZIBUCZDJLBVEM-ZIAGYGMSSA-N 254.289 2.276 0 1 CEAF NC(=O)c1cc(-c2ccncc2)[nH]c1-c1ccncc1 64527426 PYGUOFVLSDECJL-UHFFFAOYSA-N 264.288 2.238 0 1 CEAF O=C(O)/C=C/c1cccc(-c2cncc(NCCCO)n2)c1 40952661 RIGLXETUDCLNTO-AATRIKPKSA-N 299.330 2.036 0 1 CEAF CCN1CCN(c2ncnc3ccc(Cl)cc23)CC1 40981017 BRVBTCWUNGBDHG-UHFFFAOYSA-N 276.771 2.425 0 1 CEAF C[C@@H]1C(=O)CC[C@@H]1Cc1nc2c(S)nc(S)nc2[nH]1 587963889 VJOVCQFLWMDDSB-NTSWFWBYSA-N 294.405 2.088 0 1 CEAF COc1c(F)ccc(-c2nc3cnc(Cl)[nH]c-3n2)c1N 587132948 LLBUVDBUJHLPJZ-UHFFFAOYSA-N 293.689 2.355 0 1 CEAF CCOC(=O)c1ccc2nc([C@H](N)C3CC3)[nH]c2c1 587255739 POSGAPVNXCXFQG-GFCCVEGCSA-N 259.309 2.149 0 1 CEAF CCc1cnccc1-c1ccc2c(O)nc(O)nc2n1 587553527 CAUOYXYJDSRKKW-UHFFFAOYSA-N 268.276 2.060 0 1 CEAF CC(=O)c1c(C)[nH]c(-c2ccc3c(O)nc(O)nc3n2)c1C 587556643 XIJFMNPQGYCUQI-UHFFFAOYSA-N 298.302 2.251 0 1 CEAF CC(C)(C)OC(=O)N/C(N)=C/c1ccc(C(=O)O)cc1 957671162 CZWAMAHTBBZGBZ-DHZHZOJOSA-N 278.308 2.167 0 1 CEAF CN(C)CC[C@H]1CN(C)C(=S)c2cc(Cl)cnc2O1 13821311 MSWSTFGMFSCANV-JTQLQIEISA-N 299.827 2.055 0 1 CEAF CC[C@H](C)C(=O)C(=O)NCCc1c[nH]c2ccccc12 14824016 NIQUZFQMNMNAMD-NSHDSACASA-N 272.348 2.442 0 1 CEAF CCCOc1cc(C)c(N(C)C(=O)[C@H](C)N)c(C)c1 169315379 NFJVQGSWLUDLDX-LBPRGKRZSA-N 264.369 2.402 0 1 CEAF N#CN[C@H]1C[C@@H](O)c2ccc(-c3nc[nH]c4nccc3-4)cc21 1857656548 OSNRNYVOCOFEIX-UONOGXRCSA-N 291.314 2.125 0 1 CEAF CC1(C)C[C@H]1C(=O)N/C(=C\c1ccccc1)C(=O)O 26024257 BHDGAQGNZUXLTP-LCFDYFRESA-N 259.305 2.274 0 1 CEAF CCCNC(=O)[C@]1(C)CCN(C(=O)c2ccccc2F)C1 61905182 RKLXZQWATOBZGD-MRXNPFEDSA-N 292.354 2.204 0 3 CEAF NC(=O)c1cccc2c(NCc3cccs3)ncnc12 114346680 AKGKDYCRRBKPEO-UHFFFAOYSA-N 284.344 2.402 0 1 CEAF Cc1coc2c1C(=O)[C@@H]1[C@H](C)CC[C@@H](O)[C@]1(C)C2=O 2356673472 JJNFKVZLWYKHPC-FEJOFABCSA-N 262.305 2.380 0 1 CEAF CC(O)=c1c(=O)cc2oc(C[C@@H](C)O)cc3cccc1c3-2 2356765370 NJCOETSEZOSDAF-SECBINFHSA-N 284.311 2.226 0 1 CEAF Nc1nc2ccc(F)cc2c2nc(-c3ccco3)nn12 26291950 KQBHEYASZHOLFC-UHFFFAOYSA-N 269.239 2.259 0 1 CEAF CCCCCc1ccc(N=c2[nH]c3nonc3[nH]c2=O)cc1 1911574532 BCLXULVZLCRBQY-UHFFFAOYSA-N 299.334 2.204 0 1 CEAF N=C(N)SCCN1C(=O)c2cccc3cccc(c23)C1=O 72178106 VNGWUTAIEDNBDZ-UHFFFAOYSA-N 299.355 2.062 0 1 CEAF CC(C)(C)c1cccc(Nc2nc3nonc3[nH]c2=O)c1 1911581183 JVVSQWXQDXYZEZ-UHFFFAOYSA-N 285.307 2.347 0 1 CEAF COC(=O)c1ccc(Nc2ccccc2C(N)=O)cc1 95576706 IGQWALKIBOJQCW-UHFFFAOYSA-N 270.288 2.316 0 1 CEAF COc1cc(CCCOC(C)=O)ccc1OC(C)=O 238749078 VEGZDESFQVWPHB-UHFFFAOYSA-N 266.293 2.116 0 1 CEAF COC(=O)Nc1nc2cc(C(=O)c3ccccn3)ccc2[nH]1 299868407 RHTGBTFGXRXWCF-UHFFFAOYSA-N 296.286 2.367 0 1 CEAF CN(C)C(=O)c1ccc(-c2ccc3[nH]c(=N)sc3c2)cn1 474607739 JXJQQOUYDZRLSN-UHFFFAOYSA-N 298.371 2.473 0 1 CEAF COC(=O)c1cc2[nH]c(-c3cncc(N)c3)nc2cc1OC 587254882 XLBBZOHEGBPMRZ-UHFFFAOYSA-N 298.302 2.002 0 1 CEAF Nc1cc2nc([C@@]3(N)C[C@H]3c3ccccc3F)[nH]c2cc1N 587158471 XCJYOWQBGROADP-XXFAHNHDSA-N 297.337 2.208 0 1 CEAF COC(=O)c1ccnc2[nH]c(/C=C\c3ccc(N)cc3)nc12 587252491 XKEGYWRIAFCMDN-DAXSKMNVSA-N 294.314 2.497 0 1 CEAF CCO[C@@H]1CC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587403562 OMKNESGHARETNO-UKRRQHHQSA-N 261.321 2.480 0 1 CEAF CC(C)(C)c1cccc2nc([C@]3(N)CCOC3)[nH]c12 587248485 QYTJPSZIOUYUIX-HNNXBMFYSA-N 259.353 2.435 0 1 CEAF Cc1ccc(-c2ccc3c(O)nc(O)nc3n2)c(C)n1 587557537 JVGVJXPCBOTGGN-UHFFFAOYSA-N 268.276 2.115 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](CCC[C@H](C)O)O2 587404172 OMLDWCLYOXYLOX-WDEREUQCSA-N 263.337 2.462 0 1 CEAF N[C@@H](c1nc2c(Br)ccnc2[nH]1)C1CC1 587255273 AWRWUKXOGXOZCU-SSDOTTSWSA-N 267.130 2.130 0 1 CEAF C[C@@H]1C(=O)CC[C@H]1Cc1nc2nc(Cl)c[nH]c-2n1 587963499 NORYVQBZLLYAKO-BQBZGAKWSA-N 264.716 2.116 0 1 CEAF C=C1NC(=O)c2c(Br)cc(OC)cc2N1 957571178 JBMCLRFOZCYDNW-UHFFFAOYSA-N 269.098 2.084 0 1 CEAF CCOc1ccncc1-c1cnc2c(c1)CCCN2C(N)=O 1772584052 GUEFLTNIOISGNW-UHFFFAOYSA-N 298.346 2.374 0 1 CEAF Nc1nc(N)c2c(n1)CC[C@H](Cc1ccsc1)C2 5975183 WAFODCNMOVYJTA-MRVPVSSYSA-N 260.366 2.050 0 1 CEAF C[C@H]1CC(=O)N2CCCC3=C(C1)C(=O)O[C@H]3CCC2 14441899 JNUJNSFROLCMND-MFKMUULPSA-N 263.337 2.041 0 1 CEAF biogenic,in-vitro CNc1ccc(-c2cn3c(OC)cc(OC)nc3n2)cc1 169350226 ZSTZMECUSUUZSR-UHFFFAOYSA-N 284.319 2.455 0 1 CEAF CNc1nc(Nc2cnn3c2CCC3)ncc1C(F)(F)F 205906813 JWVVTBKLTDADEX-UHFFFAOYSA-N 298.272 2.423 0 1 CEAF CC(=O)[C@@H]1C[C@H](C(=O)O)[C@@]1(C)CC/C=C(\C)C(=O)O 1857597226 UDZRBDXBUYNBCW-NUZNSSQYSA-N 268.309 2.114 0 1 CEAF COCCNC(=O)c1c(-c2ccc(OC)cc2)noc1C 2480974 BKEIYWWUOXFSHK-UHFFFAOYSA-N 290.319 2.035 0 1 CEAF CC1=C2C[C@@H]3C(C)(C)CC[C@H](O)[C@@]3(C)C[C@]2(O)OC1=O 2356508442 XCZOLMSEKNEVSJ-KNPMLCFXSA-N 280.364 2.146 0 1 CEAF O[C@]1(c2ccc(F)cc2)c2ccccc2C2=NCCN21 3610392 FVOUPQLWOHOBOF-MRXNPFEDSA-N 268.291 2.095 0 1 CEAF Cc1ccccc1NCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O 101142831 NJQVZLUCZGQSOW-GBOPCIDUSA-N 282.343 2.172 0 1 CEAF NC[C@@H]1C[C@@]1(C(=O)NCc1ccccc1)c1ccccc1 29127662 WLIAMZZYIMPMEA-FUHWJXTLSA-N 280.371 2.219 0 1 CEAF CCN(CC)C1=C[C@@H]2NC(=O)C=C(C(F)(F)F)[C@@H]2C=C1 101488039 RFRYFMLSGCYLAU-JQWIXIFHSA-N 286.297 2.385 0 1 CEAF c1ccc([C@@H]2N=c3ccccc3=C3Nc4ccccc4N32)nc1 104029646 YXWPWJSMWZWSOZ-LJQANCHMSA-N 298.349 2.411 0 3 CEAF O=C(O)CCc1nc(=O)c2ccccc2n1-c1ccccc1 27646746 OEOIIQKLUAGIIX-UHFFFAOYSA-N 294.310 2.403 0 1 CEAF O=C1O[C@H](c2ccc(O)cc2)[C@@H](O)c2cccc(O)c21 2356614303 PFOKGIAXVOOEFR-UONOGXRCSA-N 272.256 2.043 0 1 CEAF O=C1NC(=O)[C@@]2(N1)c1ccccc1CC[C@@H]2c1ccccc1 26485785 YLNQHRSUKYRKIS-CRAIPNDOSA-N 292.338 2.451 0 1 CEAF CCNC(=O)Oc1ccc(C2=NCCS2)cc1 43067919 YHXTVBRCHGJXPO-UHFFFAOYSA-N 250.323 2.288 0 1 CEAF O=[S@](Cc1cc(O)n[nH]1)c1ccc(Cl)cc1 95557510 JYNHBKMDMTUCGJ-INIZCTEOSA-N 256.714 2.077 0 1 CEAF CCCc1c(O)ccc2c1O[C@](C)([C@H](C)O)CC2=O 587490280 RCVVYELSVOMEKE-VFZGTOFNSA-N 264.321 2.449 0 1 CEAF COc1cncc2nc(CCc3cccc(O)c3)[nH]c12 586896028 GNELAULAVJKRMV-UHFFFAOYSA-N 269.304 2.457 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@H](C)n1cncn1)O2 587392312 SLTBPTCSBHHXPI-BONVTDFDSA-N 286.335 2.154 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CO)(c1ccccc1)O2 587403506 HTYZHSRHOYBNOM-QGZVFWFLSA-N 283.327 2.430 0 1 CEAF OC1(c2nc3cccc(Br)c3[nH]2)CCOCC1 586913851 QUBCKIYRVRVNSH-UHFFFAOYSA-N 297.152 2.323 0 1 CEAF COC(=O)c1cc2[nH]c(CC3CC3)nc2cc1OC 587959817 QMSFYQFRTJNXBF-UHFFFAOYSA-N 260.293 2.311 0 1 CEAF CN(C)C(=O)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587508333 UXYXZHSOSLGPNA-KRWDZBQOSA-N 287.359 2.378 0 1 CEAF Oc1nc(O)c2nc([C@H]3C[C@@H]3c3cccc(F)c3)[nH]c2n1 587163000 YWFKJCRFWQIVMX-BDAKNGLRSA-N 286.266 2.174 0 1 CEAF COc1ccc(/C=C/C2=NN[C@@](O)(C(F)(F)F)C2)cc1 187740 YXCUXZMHMVTRGC-PWFBRDGFSA-N 286.253 2.309 0 1 CEAF CC(C)Oc1ccc(CCSc2nc(=N)[nH][nH]2)cc1 1857752533 ZRYAGTFAYYEPRO-UHFFFAOYSA-N 278.381 2.339 0 1 CEAF O=C(N[C@H]1C[C@H]2CC[C@@H]1C2)[C@@H]1COc2ccccc2O1 13154112 MZHYRSJOERZVSR-OXIQGZBJSA-N 273.332 2.131 0 1 CEAF CCC[C@@]1(C2=NCCN2)CN(C)c2ccccc2O1 13518901 AVZLVMXUXUKAGP-HNNXBMFYSA-N 259.353 2.056 0 1 CEAF C[C@H]1C[C@@H]2C(=O)NC(=O)[C@@H]2c2c1c1ccccc1n2C 17212322 MYMVOVGXMLVFPL-FWDPORAESA-N 268.316 2.042 0 1 CEAF COc1cccc(CN[C@]23O[C@H]4[C@@H]5[C@@H]6[C@H]([C@@H]7C[C@@H]6[C@@H]4[C@@H]72)[C@@H]53)c1 169362932 BVSAGBIUPBGQAE-KVLWAYPFSA-N 295.382 2.268 0 1 CEAF O=c1ccc(=O)c2sc3ccc(Cl)cc3[nH]c1=2 209737558 DXMUJVLGRJRVIZ-UHFFFAOYSA-N 263.705 2.328 0 1 CEAF C=CC(=O)Nc1cccc(-c2c[nH]cc2CN(C)CCO)c1 1857592348 UVUZILRDAIQCNT-UHFFFAOYSA-N 299.374 2.230 0 1 CEAF N[C@@H](Cc1c[nH]cn1)C(=O)Cc1cccc2ccccc12 28647737 YAVJODUHIAUENK-INIZCTEOSA-N 279.343 2.245 0 1 CEAF N=C(N)CCCC[C@H]1C(=O)O[C@H]2Cc3ccccc3[C@@H]21 27517226 KSDYVZONTNGAFD-VNHYZAJKSA-N 272.348 2.364 0 1 CEAF CCCCOc1nn2c(N)nnc2c2ccccc12 64453952 ZDCJIRHUMJYORS-UHFFFAOYSA-N 257.297 2.039 0 1 CEAF COc1ccc2c3c4n(c2c1)C(=O)C(=O)C[C@H]4N(C)C=C3 2356737946 MRBMEJMIUZIMKG-CYBMUJFWSA-N 282.299 2.220 0 1 CEAF O=C(OC1CCCC1)c1ccccc1NCC1=NCCN1 26733264 LQIINDYUOVEHJZ-UHFFFAOYSA-N 287.363 2.200 0 1 CEAF C1=NC[C@]2(CN3CCC2CC3)NC=C1c1ccccc1 73138725 WKRQKXFXKPZUIP-QGZVFWFLSA-N 267.376 2.166 0 1 CEAF COc1cc2c3c(c1)[C@H](O)c1ccccc1[C@H]3NCC2 73165543 JDANGUZHAQZTQA-IAGOWNOFSA-N 267.328 2.325 0 1 CEAF Cc1ccc(S(=O)(=O)c2cc(O)cc(C)n2)cc1 40392300 VGJIALLPYQIQDL-UHFFFAOYSA-N 263.318 2.237 0 1 CEAF COc1ccc(CC(C)(C)NC[C@@H](O)COC(C)C)cc1 40939175 ZQHWODXZRMZGFX-OAHLLOKOSA-N 295.423 2.392 0 1 CEAF CSc1ncn(CC(=O)CCc2ccccc2)n1 87722446 XRFZFCCBFYJAFO-UHFFFAOYSA-N 261.350 2.202 0 1 CEAF c1cc(Nc2ncnn3cc(-c4cn[nH]c4)cc23)ccn1 98208429 KFPMWFGUHKKDSW-UHFFFAOYSA-N 277.291 2.258 0 1 CEAF in-vitro O=c1[nH]nc2[nH]c(-c3ccccc3)nc3cccc1c32 299857215 DXFSHLOHUNDMJX-UHFFFAOYSA-N 262.272 2.466 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)Cc1cc(F)ccc1C3 587370823 XWCSURJTNAZYPJ-UHFFFAOYSA-N 283.262 2.070 0 1 CEAF Oc1cc(-n2nc3cc2Oc2ccc(F)cc2-3)ncn1 587874627 GRBCVLIFYGUUNP-UHFFFAOYSA-N 270.223 2.280 0 1 CEAF COc1cc2c3c(c1)O[C@H](Cn1cc(C)cn1)[C@@H](C2)C3=O 587432558 QQGNXAPECZUESI-TZMCWYRMSA-N 284.315 2.016 0 1 CEAF C=C(NC(C)=O)c1nc2cc(C(=O)OC)cc(Cl)c2[nH]1 587204019 UFESQNWTOREFHL-UHFFFAOYSA-N 293.710 2.110 0 1 CEAF C[C@@H](NCc1ccc(Cl)c(Cl)c1)[C@H](CO)CCO 1857756479 PLMUHVWAJBZFKU-KOLCDFICSA-N 292.206 2.462 0 1 CEAF CC1CCN(C(=O)Cn2cc3c(n2)CCCC3)CC1 5146744 SYYZLFPQALBMHV-UHFFFAOYSA-N 261.369 2.020 0 3 CEAF O=c1cc(N2CCOCC2)c2cc(Cl)ccc2o1 13608121 IKOYKMNERRYCAN-UHFFFAOYSA-N 265.696 2.283 0 1 CEAF in-vivo CCOC(=O)C1=C(C)N=C(C)[C@@H](C(=O)OC)[C@H]1CC 169714774 YAFCSIDWUVPZTD-GHMZBOCLSA-N 267.325 2.113 0 1 CEAF O=C(Cc1c(C(=O)O)[nH]c2ccccc12)NCc1ccco1 201532 LNRBOYKXIDRQIG-UHFFFAOYSA-N 298.298 2.318 0 1 CEAF CCNC(=O)O[C@H](C)COc1ccc(OC)cc1 26400820 FMDLPDFIOAPYRM-SNVBAGLBSA-N 253.298 2.209 0 1 CEAF CCOc1cc(CNC)cc2[nH]c(=O)c3c(c12)NCCC3 118733823 REVQLQVZQWBWBQ-UHFFFAOYSA-N 287.363 2.004 0 1 CEAF C[C@H](C(=O)O)[C@H]1CC[C@@H](C)[C@@H]2CCC(=O)[C@]2(C)C1=O 2356507241 RDLJNIQETLKNTC-DWJWARBKSA-N 266.337 2.308 0 1 CEAF COc1cccc(CNC(=O)[C@]2(C)CCCCN2C)c1 61907702 VHQCRZHHIINDNG-INIZCTEOSA-N 276.380 2.186 0 3 CEAF NC(=O)c1cc(/C=C/c2ccc(O)cc2)ccc1O 34633265 NNQLEGNPZFZRPQ-OWOJBTEDSA-N 255.273 2.367 0 1 CEAF Cn1nnc2ccc3c(NC4CCCC4)ncnc3c21 1911574757 XUMBKWWNZONYBX-UHFFFAOYSA-N 268.324 2.266 0 1 CEAF CC(C)(O)[C@H]1CCC[C@@]2(C)[C@H](O)CC[C@@](C)(O)[C@H]12 238772023 ZPDHVDPIZLFYGN-SIJPQNPESA-N 256.386 2.086 0 1 CEAF COc1ccc(COc2ccc3c(c2)no[n+]3[O-])cc1 95578096 BOVUVLVWRAYSKX-UHFFFAOYSA-N 272.260 2.049 0 1 CEAF c1nc(Nc2ccc([C@H]3CNCCO3)cn2)ncc1C1CC1 149939400 PKAADSNGDLSZED-CQSZACIVSA-N 297.362 2.154 0 1 CEAF O=[n+]1[nH]c2c(Cl)cnn2c2cc(Cl)ccc21 377797793 IMIKNMYYQHVKJA-UHFFFAOYSA-N 256.072 2.037 0 1 CEAF CC[C@@H](C)c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 587955089 GAMMRJMIONTXHS-SECBINFHSA-N 281.381 2.327 0 1 CEAF COC(=O)c1cc(Cl)c2[nH]c(C[C@H](C)N(C)C)nc2c1 587191148 LEURBLJQLPUPIM-QMMMGPOBSA-N 295.770 2.496 0 1 CEAF COc1ccc2nc(Cc3ccc(CC(=O)O)cc3)[nH]c2n1 587960986 HIGDQFLBBNYYDM-UHFFFAOYSA-N 297.314 2.184 0 1 CEAF CC(=O)c1ccc2nc(Cc3cccnc3N)[nH]c2c1 587254441 UAUYRBSTEZLNER-UHFFFAOYSA-N 266.304 2.334 0 1 CEAF Cc1cc(F)c2[nH]c([C@H](O)C3CCOCC3)nc2c1 586913609 OBRFQJPNYIDANN-CYBMUJFWSA-N 264.300 2.470 0 1 CEAF COC[C@]1(C(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587438247 DMCOZDFBIPJHKV-MLGOLLRUSA-N 276.332 2.484 0 1 CEAF COc1cccc(C[S@@](=O)c2ccc(C(=O)O)nc2)c1 169337701 PLHBSYQZTIBERC-HXUWFJFHSA-N 291.328 2.096 0 1 CEAF Cc1oncc1[C@@]1(C)NCCc2ccc(C(=O)N(C)C)cc21 962925561 NTGGIEUUBMIOQO-KRWDZBQOSA-N 299.374 2.094 0 1 CEAF COC(=O)/C(NC(C)=O)=C(\C)c1ccc(Cl)cc1 13111094 NRNDRTYSKRUFRY-WQLSENKSSA-N 267.712 2.380 0 3 CEAF COc1ccc(C2=NO[C@H](C(=O)Nc3ccccn3)C2)cc1 13491373 AWHQEPDWPGCHQR-AWEZNQCLSA-N 297.314 2.222 0 1 CEAF CC(C)CNC(=O)c1csc([C@@H](O)C(C)C)n1 206056321 BSEQEIWBKXPMOP-JTQLQIEISA-N 256.371 2.218 0 3 CEAF COc1ccc(-n2nc(C)c3sc(C)nc3c2=O)cc1 123897 CLFOFVXHRCXZDG-UHFFFAOYSA-N 287.344 2.468 0 3 CEAF Cc1c(-c2ccc(F)cc2)[n+]([O-])c2c([n+]1[O-])CCCCC2 2985700 FJDPPTOYQQGZCG-UHFFFAOYSA-N 288.322 2.337 0 1 CEAF COc1ccc2sc3c(c2c1)N[C@H](C)CNC3=O 3647041 SAOBRONRQPLGDZ-SSDOTTSWSA-N 262.334 2.454 0 1 CEAF O=C(c1ccccc1)c1cccn1CC(=O)N1CCCC1 6805919 BFVPKTBCUDFHCZ-UHFFFAOYSA-N 282.343 2.342 0 1 CEAF COC(=O)[C@H]1[C@@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)N2 100831600 YUMUSCBAOZYAIX-LJISPDSOSA-N 259.349 2.392 0 1 CEAF CC(C)NC(=O)[C@@]1(C)CCN1C(=O)c1c(F)cccc1F 61928936 BIWKQPXKDFHNMI-OAHLLOKOSA-N 296.317 2.094 0 3 CEAF C[C@H]1C(=O)O[C@H]2C[C@]3(C)CC[C@@H](O)[C@H](C)C3=C[C@H]21 2356573741 YYFKBQHEOQEXAG-HIEKWVOZSA-N 250.338 2.291 0 1 CEAF CC1(C)[C@H]2CC[C@H]3COC(=O)[C@H]3[C@@]2(C)CC[C@H]1O 2356728964 YTPPVTGAFMNBMU-AATHHKPASA-N 252.354 2.373 0 1 CEAF COC(=O)[C@H]1[C@@H](c2ccc(F)c(F)c2)C[C@@H]2CC[C@H]1N2 28520282 KULAZXNGMPXIEL-PJQZNRQZSA-N 281.302 2.362 0 1 CEAF CO[C@@H](C)CC[C@@]1(O)C2=NCCCN2c2ccccc21 34243238 SCEHWPMLDBOIGZ-LRDDRELGSA-N 274.364 2.312 0 1 CEAF CN1CCN(c2cc(NCCC(C)(C)C)ncn2)CC1 73163752 DLKAQKCVCFAVIS-UHFFFAOYSA-N 277.416 2.077 0 1 CEAF COCC(=O)Nc1nc2c(OC)ccc(C)c2s1 84713850 OCAYVIOFPCISBC-UHFFFAOYSA-N 266.322 2.198 0 1 CEAF COc1cc2c(cc1OC)[C@@H]1[C@@H](O)CC=C3CCN(C2)[C@@H]31 85531588 PPXDSINXGXMGAE-XKQJLSEDSA-N 287.359 2.066 0 1 CEAF biogenic,in-vitro COc1cc(-c2cc(=O)[nH]c(N)n2)ccc1OCC(C)C 95560535 PQUTWVLTWDAHDC-UHFFFAOYSA-N 289.335 2.063 0 1 CEAF COc1cc(C)c(N)c(-c2nc3cc(N)c(N)cc3[nH]2)c1 587250538 YDAYVLUSGSIMOK-UHFFFAOYSA-N 283.335 2.294 0 1 CEAF Nc1ccnc2[nH]c([C@@H]3C[C@H](O)c4ccccc43)nc12 586905254 ZXCZNGWCYRSBEA-PWSUYJOCSA-N 266.304 2.109 0 1 CEAF COc1cc2nc([C@H](O)C3CCOCC3)[nH]c2cc1OC 586914225 XKYZDSWLALSGJE-CQSZACIVSA-N 292.335 2.040 0 1 CEAF O=C(O)/C(=C/c1ccc(F)cc1)CCCP(=O)(O)O 1857771985 ZLFFUJZQXBGENO-CSKARUKUSA-N 288.211 2.252 0 1 CEAF CCn1[nH]cc2nc(-c3cc4c(cc3OC)OCO4)nc1-2 142540207 XQOUONLIUGXIMM-UHFFFAOYSA-N 286.291 2.135 0 1 CEAF CC[C@]12CCCC(=O)N1[C@@H](CO)[C@@H](c1ccccc1)O2 17187211 ATCFHZPGPVLBLS-IMJJTQAJSA-N 275.348 2.238 0 1 CEAF C1[C@@H]2[C@@H]3[C@H](NCC45C6C7C8C6C4C8C75)[C@H]4[C@@H]5C[C@@H]3[C@H]1[C@H]5[C@H]42 169300480 CHZUEGVOEFMIJH-IJZGVWSLSA-N 277.411 2.090 0 1 CEAF COC(=O)[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1 169359138 OSKZYLPFYNARRX-LNSITVRQSA-N 284.359 2.301 0 1 CEAF COCc1cc(OC(=O)N(C)C)nc(-c2ccccc2)n1 89445 DNCIWZQKSJFWPT-UHFFFAOYSA-N 287.319 2.350 0 3 CEAF CC(C)[C@]1(O)CC[C@]2(C)CC[C@H](O)[C@](C)(O)[C@@H]2C1 2356384873 DGEGVZSXMYNXLE-FQKPHLNHSA-N 256.386 2.086 0 1 CEAF CCCN(C)[C@@H]1CCc2cccc(OC)c2[C@@H]1CO 27740886 SFPZAJAZMRPINA-ZIAGYGMSSA-N 263.381 2.428 0 1 CEAF CC1=C[C@H]([C@@H]2O[C@@H]3CCCN4CCC[C@@H]4[C@H]3[C@@H]2C)OC1=O 2356505843 ROFRWHNTTQEGIC-VIAGDVCTSA-N 291.391 2.136 0 1 CEAF CC(=O)O[C@@H](C)Cc1cc(=O)c2c(C)cc(O)cc2o1 2356760456 LDQKKYPGWOLQIZ-VIFPVBQESA-N 276.288 2.301 0 1 CEAF O=C(O)CCc1cc(O)c(Cl)c(O)c1Cl 2356845924 OIVFENSIFOAGLA-UHFFFAOYSA-N 251.065 2.422 0 1 CEAF CN1CC(=O)N(c2ccccc2Cl)CC1(C)C 96922861 BKYZXWOQVKVQFA-UHFFFAOYSA-N 252.745 2.397 0 1 CEAF COc1ccc(Cc2nc3cncnc3[nH]2)c(F)c1 587148457 HYVAGQTWSIQMHA-UHFFFAOYSA-N 258.256 2.091 0 1 CEAF COc1cncc2nc(C[C@@H]3CCC(=O)[C@H]3C)[nH]c12 587963702 QRDYSBDFANNYLN-IUCAKERBSA-N 259.309 2.124 0 1 CEAF COc1cc2c3c(c1)O[C@](C)([C@@H](C)N=O)[C@@H](C2)C3=O 587431178 ZFFWFPAQIAFGCP-LJXOEOAUSA-N 261.277 2.356 0 1 CEAF CCCc1c(O)ccc2c1O[C@@H](C1COC1)CC2=O 587494144 XJIJRMLOLDYHJM-CQSZACIVSA-N 262.305 2.325 0 1 CEAF COC[C@]1(C2CC2)CC(=O)c2cc(C)cc(N)c2O1 587398028 AATVWVFGTNPSMM-HNNXBMFYSA-N 261.321 2.338 0 1 CEAF Cc1cc2c(O)nc(O)nc2nc1-c1ccc(O)cc1 587561530 SSKJDXMCMQLRHM-UHFFFAOYSA-N 269.260 2.117 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCOCC1)O2 587413551 RUMNEIBSSJVZLB-HNNXBMFYSA-N 261.321 2.482 0 1 CEAF Oc1ccccc1C1(c2nc3cnncc3[nH]2)CC1 586896389 DDCCNMSZRGKNMB-UHFFFAOYSA-N 252.277 2.138 0 1 CEAF Nc1cc([C@@H]2NCCc3ccc(O)cc32)ccc1F 963328799 JEHSJQRVMYPJFG-HNNXBMFYSA-N 258.296 2.349 0 1 CEAF OCCCNc1nccc(Nc2cccc(F)c2)n1 1772624522 AWLHZUYNDKTCTD-UHFFFAOYSA-N 262.288 2.154 0 1 CEAF Cc1[nH]c(=O)c(CCc2nc3ccccc3o2)cc1CO 5891317 YXTBBWMFLQLECP-UHFFFAOYSA-N 284.315 2.102 0 1 CEAF CCOC(=O)CCC[C@@H]1NC[C@H]2CCCN3CCC[C@@H]1[C@@H]23 12864658 OWCMWMIGCIAINN-WBTNSWJXSA-N 294.439 2.182 0 1 CEAF O=C1NC(=O)[C@]2(CCSc3ccc(Cl)cc32)O1 29239657 UOXKZNAFONSRKV-LLVKDONJSA-N 269.709 2.298 0 1 CEAF O=C1N[C@@H]2CCCCC[C@H]2N1c1nc2ncccc2o1 26653285 ACPUCHLYONVNTK-NXEZZACHSA-N 272.308 2.454 0 1 CEAF Nc1nc(-c2cocn2)nc2sc(CN3CC=CC3)cc12 118588780 PLGPALCZLDUTJN-UHFFFAOYSA-N 299.359 2.300 0 1 CEAF C/C=C(\NC(=O)[C@H]1[C@@H](C(C)(C)C)C1(C)C)C(=O)O 26026029 LYBRMCPKMYMELM-LKMPMBSTSA-N 253.342 2.409 0 1 CEAF NC(=O)/C=C1\CCc2ccc(Br)cc21 27325073 CCYUBTBZGXLMCO-VMPITWQZSA-N 252.111 2.264 0 1 CEAF CC(=C[C@@H](O)[C@@H](O)C(C)C)C1CCC(C)(NC=O)CC1 2356794211 HTNDEEKQVJYFCD-FYRZTWFESA-N 283.412 2.005 0 1 CEAF Cc1ccc(F)cc1C(=O)Nc1ccn2ccnc2n1 74388047 IQRNOMZLEZBXBK-UHFFFAOYSA-N 270.267 2.429 0 3 CEAF CCN1CCc2sc3[nH]c(=S)n(C)c(=O)c3c2C1 33917439 ULVGXYJDYYXGGD-UHFFFAOYSA-N 281.406 2.036 0 1 CEAF O=[S@@](/C=C\c1ccc2no[n+]([O-])c2c1)c1ccccc1 45253318 HBEWWPHZXDWZLS-ZTBDEIDFSA-N 286.312 2.240 0 1 CEAF COc1cc(N[C@H](C)CCCN)c2nc(N)ccc2c1 84733321 HVYLUJBEMNWLMW-SNVBAGLBSA-N 274.368 2.365 0 1 CEAF COc1ccc(C2=NNC(=O)C2(C)C)cc1Cl 95554214 VQPZKBIAIXDDEP-UHFFFAOYSA-N 252.701 2.209 0 1 CEAF C[C@@H]1C[C@@H]2C(=O)NC(=O)[C@@H]2c2[nH]c3ccccc3c21 96901026 OLOSNFPZLRYELF-FDOIEUKUSA-N 254.289 2.031 0 1 CEAF CC(=O)N1CCCn2nc(COc3ccc(F)cc3)cc21 473146856 DPBXGWMHERDNKA-UHFFFAOYSA-N 289.310 2.358 0 1 CEAF CC(C)(C)C1=C(C(=O)O)N2C(=O)/C(=C\c3ccoc3)[C@H]2O1 299828942 JOJRFGPJDJBACK-YSKGHYERSA-N 289.287 2.204 0 1 CEAF CC[C@]1(c2ccccc2)SC(NC(C)=O)=NN1C(C)=O 653755915 FDHQOVCLFXZYBR-CQSZACIVSA-N 291.376 2.252 0 1 CEAF CC(C)Oc1ccc2nc([C@H]3CSCC(=O)N3)[nH]c2c1 587043363 KZQLMOQQCLKSHJ-GFCCVEGCSA-N 291.376 2.254 0 1 CEAF COc1c(F)ccc(-c2nc3ccnc(OC)c3[nH]2)c1N 587133642 XFTWFDVOUFBPDZ-UHFFFAOYSA-N 288.282 2.363 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cncc(O)c1)O2 587396332 ZNYPILIISCHFMS-CQSZACIVSA-N 270.288 2.384 0 1 CEAF COc1cc2c3c(c1)O[C@](CN)(C(C)(C)C)[C@@H](C2)C3=O 587426935 BHXYEMCCCRXLJC-ZBEGNZNMSA-N 275.348 2.186 0 1 CEAF N=c1nc(O)c2nc(-c3csc4ccc(O)cc34)[nH]c2[nH]1 587031529 INCRVLDFGMWZLT-UHFFFAOYSA-N 299.315 2.058 0 1 CEAF CO[C@@H](O)C(=O)c1c2c(cc3c1CCC3)CCCC2 6403152 AUUXUCBGHPMKOM-MRXNPFEDSA-N 260.333 2.202 0 1 CEAF C[C@@]1(CO)CCC[C@]23CO[C@@H]4OCC(=CC[C@H]21)[C@H]43 100779637 VNQZAZXRYYZGBO-AICCOOGYSA-N 250.338 2.104 0 1 CEAF endogenous,in-man CC(=O)N1CCc2[nH]c3c(Cl)ccc(O)c3c2C1 103255629 YUXVGEYXLXFWFS-UHFFFAOYSA-N 264.712 2.432 0 1 CEAF CO[C@H](Oc1ccc(Cl)c(Cl)c1)C1=NCCN1 29490849 KMBIHKKLLVRRNQ-LLVKDONJSA-N 275.135 2.346 0 1 CEAF O=C(OCc1ccc(O)cc1)c1cc(O)ccc1O 66080334 QDKDNIJLWIOUON-UHFFFAOYSA-N 260.245 2.160 0 1 CEAF CCCCCO[C@]1(C2=NCCN2)COc2ccccc2O1 26004995 XZKMKUBBTMZFFL-MRXNPFEDSA-N 290.363 2.363 0 1 CEAF Cc1nc2ncnn2c2c1CCN2C1CCCCC1 28006682 ISNSNWMYENBWNR-UHFFFAOYSA-N 257.341 2.128 0 1 CEAF C[C@@H](CCC[C@@](C)(O)c1ccc(C(=O)O)cc1O)C(=O)O 2356850997 QCWCADCWFPVLMA-BJOHPYRUSA-N 296.319 2.189 0 1 CEAF Cc1cc(NCc2cccnc2)n2nc(C)cc2n1 72408430 ASCZIFWIKIGWCR-UHFFFAOYSA-N 253.309 2.353 0 1 CEAF COC1=CN=C2C=CC(=O)N3c4cccc(OC)c4[C@H]1[C@H]23 40380243 YUZRNATXDSACLN-HOTGVXAUSA-N 282.299 2.006 0 1 CEAF CC1=C2[C@H]3OC(=O)[C@H](C)[C@@H]3CC[C@@]2(C)[C@H](O)CC1 238734939 BWOPOAOBPJWDBF-LIIPTPMRSA-N 250.338 2.435 0 1 CEAF NC1=N[C@@H](CCc2cccc(Br)c2)CO1 149215364 RNNQADCXCJPTAR-JTQLQIEISA-N 269.142 2.095 0 1 CEAF COc1cc(C=O)ccc1C1=NO[C@@H](n2ccnc2)C1 96142527 JZCPAISHAWOKPB-CQSZACIVSA-N 271.276 2.027 0 1 CEAF NC1=N[C@@H](CC2(c3ccc(Cl)cc3)CC2)CO1 141524253 PVGHFLGALPJLHS-NSHDSACASA-N 250.729 2.475 0 1 CEAF CC[C@@H](NC(=O)Cn1ccc2ccccc21)C1CC(O)C1 230475131 LNCKZDSIMUFUME-YMAMQOFZSA-N 286.375 2.307 0 1 CEAF S=C1NN=C2C(=C3CCC[C@@H]4[C@@H]5CCCC[C@H]5N2[C@H]34)N1 254201096 TVWKFGRMFRJQKS-JQEKQURRSA-N 288.420 2.088 0 1 CEAF CCN=c1[nH]nc(Cc2c[nH]c3ccc(OC)cc23)s1 473166116 DIDVMNKRIDUMKO-UHFFFAOYSA-N 288.376 2.473 0 1 CEAF COc1ccc(-n2cnc3ccc(OC)cc3c2=O)cc1 653782516 SFQIVZYEMQYGLM-UHFFFAOYSA-N 282.299 2.403 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@H]1CCCCO1)O2 587412342 NHPFDEBHCIJDRO-ZIAGYGMSSA-N 261.321 2.480 0 1 CEAF NC(=O)Nc1ccc(-c2nc3ncc(F)cc3[nH]2)cc1 587243058 CMHOYMCLQWIKKA-UHFFFAOYSA-N 271.255 2.255 0 1 CEAF CC[C@@H]1OC(=O)[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)[C@@H]1C 587412785 OVTARHISYGNHLL-SULUZNBOSA-N 289.331 2.253 0 1 CEAF Oc1nc(O)c2nc([C@H]3C[C@H]3c3cccc(F)c3)[nH]c2n1 587163008 YWFKJCRFWQIVMX-IUCAKERBSA-N 286.266 2.174 0 1 CEAF O=C1C(=O)N(CCc2ccccc2)C(=O)c2ccccc21 13683133 QORWHUYLLGKESS-UHFFFAOYSA-N 279.295 2.094 0 1 CEAF in-vivo Nc1ncc(-c2ccccc2)cc1C(=O)N=c1cc[nH]cc1 1857542589 SBSOCZHWKRGFRX-UHFFFAOYSA-N 290.326 2.400 0 1 CEAF C[C@@H]1CNC[C@H]2Cc3ccc(C(F)(F)F)cc3N12 28463118 YKTTWLUBVRMVLB-LDYMZIIASA-N 256.271 2.428 0 1 CEAF OC1CCN(c2ccc(-c3ccc(F)c(F)c3)nn2)CC1 27206207 QWCYEYXVYFPGHL-UHFFFAOYSA-N 291.301 2.383 0 1 CEAF Cc1cccc(-c2cc(C)cc(C(=O)Nc3nnn[nH]3)n2)c1 29319505 SRPKBIHZLCQKIS-UHFFFAOYSA-N 294.318 2.131 0 1 CEAF C[C@@H](O)c1onc(-c2cccs2)c1C(=O)N(C)C 2356303614 ZWEMOHRNGHCWME-SSDOTTSWSA-N 266.322 2.158 0 1 CEAF CC[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccco1 2356697656 KYWNQBTVUAVAGP-FRRDWIJNSA-N 262.353 2.130 0 1 CEAF Cc1nc([C@H]2CC(c3ccc(O)c(F)c3)=NO2)no1 42922240 ARHPVLJEWVJHQV-LLVKDONJSA-N 263.228 2.088 0 1 CEAF CC1=CC(C)=NC(=O)/C1=C1\C=C(C(F)(F)F)NO1 136239091 SBCMLHXJKQZPFC-VQHVLOKHSA-N 258.199 2.169 0 3 CEAF C/N=c1\[nH]c2cnc(Nc3ccccc3)cc2n1CCOC 82083063 ZMDHXXGYARCOPN-UHFFFAOYSA-N 297.362 2.285 0 1 CEAF CCOC(=O)c1nnn(Nc2ccc(Cl)cc2)c1C 43072835 DBIMQRKLCFOHTR-UHFFFAOYSA-N 280.715 2.292 0 1 CEAF COc1cc2c(cc1OC)[C@]1(C)OC(C)=CC(=O)N1CC2 96935335 YSACVJSBIWGPHE-INIZCTEOSA-N 289.331 2.195 0 1 CEAF Cc1cccc(OCCCCCn2ccc(=O)[nH]c2=O)c1 96906989 MDSGQKHIYMLVQU-UHFFFAOYSA-N 288.347 2.094 0 1 CEAF CN1CCC2=CC[C@H]3OC(=O)c4cc5c(cc4[C@H]3[C@@H]21)OCO5 238743544 WSTVHYSEOYCWBB-DAXOMENPSA-N 299.326 2.072 0 1 CEAF CC(C)(N)CNc1nc(-c2ccncc2)nc2cnccc12 299824180 KSKYRXFKNPXFGI-UHFFFAOYSA-N 294.362 2.236 0 1 CEAF O=c1cc(CO)oc([C@@H](c2ccccc2)c2ccc[nH]2)c1O 299836032 XYRPXNHBXZHHGS-HNNXBMFYSA-N 297.310 2.346 0 1 CEAF O=C(O)Cc1cccc2c1C(=O)c1ccccc1CO2 144759063 BTEWWBNTAGZPIU-UHFFFAOYSA-N 268.268 2.437 0 1 CEAF CC(C)(SCc1nc2c(Cl)ncnc2[nH]1)C(=O)O 586960534 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c1ccc(Cn2cnc3c(N4CCC4)ncnc32)cc1 25971993 VYXJCDQZDPJDQO-UHFFFAOYSA-N 265.320 2.085 0 1 CEAF O=C1C[C@@H](NC(=O)[C@H]2COc3ncccc32)c2ccccc21 213107295 XAXSHOGMSRVVRZ-UONOGXRCSA-N 294.310 2.002 0 1 CEAF COc1ccccc1/C=C/C(=O)N1CCC=CC1=O 219087157 WFLMZWTVACMCJH-MDZDMXLPSA-N 257.289 2.024 0 1 CEAF Nc1nc(-c2ccco2)c2nnn(Cc3cccs3)c2n1 40863158 URQCXSCOCFANSO-UHFFFAOYSA-N 298.331 2.173 0 1 CEAF Cc1ccc2c(c1)[C@@H](CS(=O)(=O)NC1CCCC1)NC2 96020245 UHGVWCNFYBFMDE-OAHLLOKOSA-N 294.420 2.001 0 3 CEAF CC1=CC[C@@H](O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@@H]3C)[C@@H]12 238739365 DGIMMEWTLSCNGO-XBDPKTDKSA-N 250.338 2.291 0 1 CEAF O=[n+]1[nH]c2c(-c3cnoc3)cnn2c2cc(Cl)ccc21 377438277 QGFMAFQONMPDQQ-UHFFFAOYSA-N 288.674 2.039 0 1 CEAF Cn1cc(-c2cnc3ccc(NC(=O)C4CC4)nc3c2)cn1 473105551 STNPOPIPSRMAIK-UHFFFAOYSA-N 293.330 2.379 0 1 CEAF O=Cc1ccc(OCCc2nc3ccnc(O)c3[nH]2)cc1 587566710 XOGXEPPIYKCDLA-UHFFFAOYSA-N 283.287 2.098 0 1 CEAF FC(F)COc1cccc(-c2nc3ncc[nH]c-3n2)n1 587130589 WFLJJOGWWRIOPV-UHFFFAOYSA-N 277.234 2.010 0 1 CEAF CCCc1c(O)ccc2c1O[C@H](c1cnc[nH]c1=N)CC2=O 587472957 OVYMUVFDZNOAQM-AWEZNQCLSA-N 299.330 2.254 0 1 CEAF O=C(O)CCCCCCc1ccc2c(O)nc(O)nc2n1 587561074 NBANHJJZWOHHEY-UHFFFAOYSA-N 291.307 2.014 0 1 CEAF CC(C)(SCc1nc2ccc(CO)cc2[nH]1)C(=O)O 586958912 IFUXSNZZOWFLTQ-UHFFFAOYSA-N 280.349 2.152 0 1 CEAF Nc1nc(N)c2nc3c(nc2n1)-c1cccc2cccc-3c12 43214878 ZVZPLGFOPHTREA-UHFFFAOYSA-N 286.298 2.385 0 1 CEAF CNc1cc(-c2ccc(O)cc2C)nc2ccnn12 1857615697 CPIAYPKWEBIFEH-UHFFFAOYSA-N 254.293 2.452 0 1 CEAF C[C@@H](CO)Nc1nccc(Nc2ccc(F)c(F)c2)n1 1772623699 ROIDVZGWZGCHNT-QMMMGPOBSA-N 280.278 2.291 0 1 CEAF CC(=O)Nc1cn2c(-c3ccc(O)cc3)cnc2cn1 1857754089 NLOCXNJSWCSWJT-UHFFFAOYSA-N 268.276 2.060 0 1 CEAF CC(C)c1ccccc1N1C(=O)CON(C)C1=S 3157 HNYIDLJBPTZAOL-UHFFFAOYSA-N 264.350 2.305 0 1 CEAF C[C@@H]1C[C@H]2CC(=O)[C@@H]3CCC(=O)N4CCC[C@@H]2[C@@]34C1 2356418623 PQQYUJVCTIAAEB-UWHVMBRKSA-N 261.365 2.393 0 1 CEAF COc1cc(OC)c2c(O)cc(C[C@@H](C)O)cc2c1 6443122 JSEUZEQTUXBQCS-SECBINFHSA-N 262.305 2.486 0 1 CEAF O=c1[nH]c(CCCc2ccccc2)nc2ncccc12 58583603 RVRKRKSKNHGGCX-UHFFFAOYSA-N 265.316 2.493 0 1 CEAF CN(C)c1ccc(C2=[N+]([O-])C(C)(C)C(C)(C)N2[O])cc1 101105349 JTPSJWIQHGVAPV-UHFFFAOYSA-N 276.360 2.228 0 1 CEAF COc1ccc2oc(=O)c(CN3CCCC3)cc2c1 103269041 CTEJFLVANVVPLM-UHFFFAOYSA-N 259.305 2.397 0 1 CEAF NC1=N[C@@H](CCOc2cccc(C(F)(F)F)c2)CO1 117249636 QKNCACFZFNWIMA-VIFPVBQESA-N 274.242 2.188 0 1 CEAF CC(C)[C@@]1(O)CC[C@]2(C)[C@H](C1)[C@@](C)(O)CC[C@H]2O 70455225 HZQODNRPUJAVLV-VYDRJRHOSA-N 256.386 2.086 0 1 CEAF biogenic,in-vitro c1coc([C@H]2ON=C(c3ccc4c(c3)OCO4)O2)c1 72116927 KREIEHROHWMHNQ-CYBMUJFWSA-N 259.217 2.416 0 1 CEAF CC(=O)CC/C(O)=C(\[N+]#N)S(=O)(=O)c1ccccc1 136549963 BFWDPFYZRGQETC-QXMHVHEDSA-O 281.313 2.410 0 1 CEAF CC1(C)Cc2n[nH]c(=O)c3cc(F)cc4[nH]c(c2c43)C1=O 146771821 YADMFPWTDIQDHU-UHFFFAOYSA-N 285.278 2.309 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@@H]1CCCN1)O2 587402019 VHRZMZOVMNWVOP-ZFWWWQNUSA-N 260.337 2.053 0 1 CEAF COc1cncc2nc(C[C@H](C)CCC(=O)O)[nH]c12 587963381 URLKMFNUNQJAMI-MRVPVSSYSA-N 263.297 2.010 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@@H]1CCCNC1)O2 587401922 TVNFTYORMMKYPC-BZNIZROVSA-N 274.364 2.301 0 1 CEAF COc1cc2c3c(c1)O[C@](C)([C@H](C)n1cncn1)[C@@H](C2)C3=O 587431155 IREHQNTUBFKXGI-RVIYUIFMSA-N 299.330 2.054 0 1 CEAF CNC(=O)[C@@H]1C[C@@H]1c1nc2c(Cl)c(Cl)cnc2[nH]1 587236781 ZRKIARJGVUAJDG-CRCLSJGQSA-N 285.134 2.114 0 1 CEAF CCCn1c(-c2ccccc2)nc2c(N)ncnc21 38247354 OOAPKZGXOYZYAA-UHFFFAOYSA-N 253.309 2.486 0 1 CEAF CN(C)[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1 1772639376 ORTLYRUNNISMKN-XYPYZODXSA-N 284.367 2.193 0 1 CEAF CC(C)c1n[nH]c2c1C(=O)c1c(NC(N)=O)cccc1-2 13492180 XZFQPFJGSWNSRY-UHFFFAOYSA-N 270.292 2.235 0 1 CEAF CO[C@]12OC(=O)C=C1[C@@H](O)C[C@@H]1C(C)=C[C@H]2CC1(C)C 205988100 GDGLLDGJRBJFRQ-NGOBNIPXSA-N 278.348 2.186 0 1 CEAF COCCn1nc(-c2cccnc2)c2ccccc2c1=O 13600559 ANHOUWBUOFVAEB-UHFFFAOYSA-N 281.315 2.105 0 1 CEAF CNCC[C@]1(C)[C@H]2CC[C@@H](C)[C@@]13C[C@H](O)C(C(=O)O)=C3C2 2356365581 OHGKOPAEXRCWCE-AROOSSJZSA-N 293.407 2.184 0 1 CEAF CC(C)[C@H](O)[C@H]1CCCN(Cc2ccccc2)C1=O 103271886 ZZPJWLBFORLGJH-CABCVRRESA-N 261.365 2.442 0 1 CEAF CCC/N=c1\c(NC(C)=O)c(O)oc2ccccc12 101742977 UJNDGBHIMGCXAZ-QINSGFPZSA-N 260.293 2.408 0 1 CEAF Cc1c([C@@H](C)c2ccccc2F)nc(N(C)C)[nH]c1=O 28866670 WAHXRFDWHPUJCJ-VIFPVBQESA-N 275.327 2.435 0 1 CEAF C[C@@]12C(=O)N(c3ccccc3C(=O)O)C(=O)[C@H]1[C@H]1C=C[C@H]2C1 100865089 YVSRNXBYRZALSN-MHMOXLGJSA-N 297.310 2.086 0 3 CEAF CCNC(=O)[C@H]1CCCN(C(=O)Cc2cccs2)CC1 61896328 XEUIWXBKZZBBQG-LBPRGKRZSA-N 294.420 2.055 0 3 CEAF C[C@@H](NCc1ccc(NCc2ccccc2)cc1)C(N)=O 27652304 DXWVBAPXDKIUTR-CYBMUJFWSA-N 283.375 2.262 0 1 CEAF CSc1nc(CCO)cc(N(C)Cc2ccccc2)n1 28653449 UUGJKXPCTOZILE-UHFFFAOYSA-N 289.404 2.370 0 1 CEAF O=C(O)CCCC[C@@H]1C[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2CO1 26389203 OXRGSSRIZBRFRD-RXGFPQBGSA-N 254.326 2.214 0 1 CEAF CC1(C)C(=O)Nc2cc3[nH]c(-c4cncnc4)nc3cc21 29309425 DCPFCDYTNZRGRF-UHFFFAOYSA-N 279.303 2.250 0 1 CEAF C[C@@H]1C(=O)CC[C@]2(C)CCC3=C(O)C(=O)O[C@@H]3[C@@H]12 31458924 QBIDRAVBRAKKGR-KGGBIUIESA-N 250.294 2.139 0 1 CEAF CC(C)n1cnc2c(N[C@@H]3CCCC[C@@H]3N)ncnc21 72108230 SWLBUASPUHFXAX-WDEREUQCSA-N 274.372 2.089 0 1 CEAF CC(C)=CCC[C@@H](C)C/C=C/C(=O)NC[C@@H](N)CCO 40395304 BHXGDBUBPJCRLN-LTBMOJJQSA-N 282.428 2.141 0 1 CEAF O=C1[C@H]2[C@H]3C[C@H]4[C@@H]2C2(SCCS2)[C@H]2[C@H]1[C@H]3[C@@H]42 195459436 DKZRKQXWLVZILP-YRGIJUJTSA-N 250.388 2.120 0 1 CEAF CC1=C2C[C@H]3[C@@H](C[C@H](C)[C@@H]2C[C@@H]1O)OC(=O)[C@@H]3C 238773085 LLSLQLFKVVJXHF-PHKVGIEFSA-N 250.338 2.291 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCN(C)[C@@H](C)C1)O2 587395201 LRRPDIDDRBIYFK-ZBEGNZNMSA-N 274.364 2.395 0 1 CEAF C[C@H](F)[C@H](N)c1nc2c(F)cnc(Br)c2[nH]1 587122808 GUSXAOBAFZVBOK-UCORVYFPSA-N 291.099 2.217 0 1 CEAF COc1cc2c3c(c1)OC1(C[C@@H]4CC[C@H](C1)N4)[C@@H](C2)C3=O 587441191 RXDLFRAYRMYNFV-UAZHICGTSA-N 285.343 2.096 0 1 CEAF COc1cncc([C@@]2(C)NCCc3nc4ccccn4c32)c1 962991250 UOBBSRVOGOEJNY-QGZVFWFLSA-N 294.358 2.147 0 1 CEAF CS[C@@H]1CC[C@@]12NCCc1ccc(C(=O)N(C)C)cc12 962922644 FPIKWKMYWHLFLK-ZBFHGGJFSA-N 290.432 2.255 0 1 CEAF CCc1cc2c3c(N)nc(N)nc3ccc2n1CC 5847690 HBRNPAQKCVTVRI-UHFFFAOYSA-N 255.325 2.331 0 1 CEAF CN(C)C(=O)c1ccc(-n2sc3ncccc3c2=O)cc1 13738545 XRKGDZSVCVGSCL-UHFFFAOYSA-N 299.355 2.149 0 1 CEAF CC(C)(C)c1cccc(N2C(N)=NC(N)=NC2(C)C)c1 13740717 HRDHEUBWDVJRHA-UHFFFAOYSA-N 273.384 2.170 0 1 CEAF OCCc1ccc(Oc2cc(CCO)ccc2O)cc1 14618580 IXZOLWJHHYRLMN-UHFFFAOYSA-N 274.316 2.254 0 1 CEAF COC(=O)[C@H]1[C@@H]2CC[C@@H](C[C@H]1c1ccc(N)cc1)N2C 169371719 NFYQZRCMOMKICY-ZQDZILKHSA-N 274.364 2.008 0 1 CEAF Cc1cc(C)c(N2C(=O)[C@@H]3[C@H]4C=C[C@H](O4)[C@@H]3C2=O)c(C)c1 18143764 QJMHXDGAUWAXNM-KPWCQOOUSA-N 283.327 2.055 0 1 CEAF CC(C)NC[C@H](O)COc1cccc2c1CC=CC2 5760478 MMODIROKOSLUHP-AWEZNQCLSA-N 261.365 2.079 0 1 CEAF COC(=O)c1cc(NCc2ccc(O)cc2)ccc1O 13732196 RAKXZEPZIPBXBE-UHFFFAOYSA-N 273.288 2.497 0 1 CEAF COc1ccc2oc(-n3c4c([nH]c3=O)CCCC4)nc2c1 21905 OMQHFPMEAPEGTA-UHFFFAOYSA-N 285.303 2.194 0 1 CEAF COC(=O)C1=CC[C@@H]([C@](C)(O)CC=CC(C)(C)O)CC1 2356417404 AAXHRFJECJMASC-CZUORRHYSA-N 282.380 2.354 0 1 CEAF CC(=O)c1ccc(N2C[C@H](c3ccccc3)[C@@H](N)C2)nc1 28823824 POVDGIVTFVKTCW-CVEARBPZSA-N 281.359 2.215 0 1 CEAF CC(C)[C@@H]1SC(N[C@H]2C[C@H]3CC[C@H]2C3)=NC1=O 116646830 HSBAWYZAAMESPW-NAKRPEOUSA-N 252.383 2.419 0 1 CEAF Cc1nn(-c2ccccc2)c2c1-c1nc(N)ncc1CC2 39201286 VQILVKOCDACKCV-UHFFFAOYSA-N 277.331 2.319 0 1 CEAF c1coc(C2=NO[C@H](c3ccc4c(c3)OCO4)O2)c1 72118140 DCYHWBJODXGYHU-CYBMUJFWSA-N 259.217 2.416 0 1 CEAF CCN1CCC[C@@H](c2nc3ccc(C)cc3c(=O)[nH]2)C1 71983740 YGSCQNPWPSETTG-GFCCVEGCSA-N 271.364 2.431 0 1 CEAF Cc1ccncc1-c1cnc2c(c1)CCCN2C(N)=O 218554615 BXGHRDILXSWTKB-UHFFFAOYSA-N 268.320 2.283 0 1 CEAF NC(=O)c1ccsc1NC(=O)Cc1cccc(F)c1 71329895 JLXHRQMIRDSNTA-UHFFFAOYSA-N 278.308 2.167 0 1 CEAF CC(=N)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 1911571274 CVGTUDUCKVASGR-UHFFFAOYSA-N 296.377 2.353 0 1 CEAF [O-][n+]1onc2ccc(/C=C/c3ccc4c(c3)OCO4)cc21 40848476 VBXNSHNYQLZVRX-OWOJBTEDSA-N 282.255 2.360 0 1 CEAF CNC1CN(C(=O)c2cc3cc(Cl)cc(C)c3[nH]2)C1 84671027 TVGCVLZMFJJQNW-UHFFFAOYSA-N 277.755 2.174 0 1 CEAF CCOC(=O)c1cc(Cc2ccccc2)c(=O)[nH]c1C 84672504 PCXQIQQNBIZFJQ-UHFFFAOYSA-N 271.316 2.451 0 1 CEAF Cc1ccc2c(c1)[C@H]1CS(=O)(=O)N(CC(C)C)CN1C2 96020142 KWHGWWASPCQPIX-OAHLLOKOSA-N 294.420 2.111 0 3 CEAF Cc1cc(C)c(N2C(=O)[C@@H]3[C@H]4C=C[C@@](C)(O4)[C@@H]3C2=O)c(C)c1 248082044 JDDADNDKQUJNJU-ZUMXRPEOSA-N 297.354 2.445 0 1 CEAF CCC[C@H](C)c1cc(OC(=O)N2CCOCC2)no1 299870984 XJSWTANBBNCNFW-JTQLQIEISA-N 268.313 2.409 0 1 CEAF NC(=O)c1cnn(-c2cccc3ncccc23)c1C1CC1 299854014 SUJPJNBKMBKCPM-UHFFFAOYSA-N 278.315 2.397 0 1 CEAF NC[C@@H]1COCC(c2ccccc2)(c2ccccc2)O1 473170901 SINNKSZURBXUGH-MRXNPFEDSA-N 269.344 2.304 0 1 CEAF CC(=O)c1ccccc1-c1ccc2c(O)nc(O)nc2n1 587561159 LZQWYMGLHIQBLR-UHFFFAOYSA-N 281.271 2.306 0 1 CEAF Fc1ncc(Br)cc1-c1nc2ncc[nH]c-2n1 587178254 XIGBNJVAUCAFCM-UHFFFAOYSA-N 294.087 2.268 0 1 CEAF Cc1ccc([C@@H](C)[C@H](O)c2nc3c(O)ncnc3[nH]2)cc1 586890834 PHTYZLOSRVZNFE-SKDRFNHKSA-N 284.319 2.204 0 1 CEAF Clc1cc2nc(C[C@@H]3COCCO3)[nH]c2c(Cl)n1 586908972 DDAUYSPZGJGMNC-ZCFIWIBFSA-N 288.134 2.223 0 1 CEAF N=c1ccc(Cc2nc3ccc(F)c(F)c3[nH]2)c[nH]1 587254810 PNKCPBLHNAMKIQ-UHFFFAOYSA-N 260.247 2.239 0 1 CEAF COc1cc(-c2ccc3c(O)nc(O)nc3n2)ccc1F 587368741 WFDQDQNMKDOUJC-UHFFFAOYSA-N 287.250 2.251 0 1 CEAF COC(OC)c1c[n+](CCCC(=O)O)cc2c1CC[C@H]2C 13434512 VKYXNMSSDYZTNF-LLVKDONJSA-O 294.371 2.180 0 1 CEAF CN1CC(CO)=C[C@@H]2c3cccc4c3c(cn4N=O)C[C@H]21 169339645 GORVPIFOMMJSEU-UKRRQHHQSA-N 283.331 2.043 0 1 CEAF Cc1c(O)c(=O)ccn1Cc1cc2ccccc2oc1=O 1857578737 SAZPBCAIUOBJFZ-UHFFFAOYSA-N 283.283 2.017 0 1 CEAF Nc1nc(Cl)cc(OCC2(CO)CCCCC2)n1 1645811 YNDIEFJUGWWEEO-UHFFFAOYSA-N 271.748 2.034 0 1 CEAF C[C@H]1CCCN(c2c(-c3ccccc3)c(=O)c2=O)C1 6892925 OINKGUUFTUJFOJ-NSHDSACASA-N 255.317 2.186 0 1 CEAF O=P(O)(O)C(O)(c1ccccc1)c1ccccc1 28526498 LWFBFIRSIKNULR-UHFFFAOYSA-N 264.217 2.058 0 1 CEAF Cc1cc2c(cc1O)[C@H](C)[C@H](O)C[C@H](O)C(C)(C)O2 33831574 GAFPJWXTPMGCFQ-BHYNMZESSA-N 266.337 2.087 0 1 CEAF biogenic,in-vitro CN1[C@H](C[C@H](O)c2ccccc2)CC[C@@H]2O[C@](C)(O)C[C@@H]21 34601137 FDAXNEZUTYNBGI-WOYTXXSLSA-N 291.391 2.070 0 1 CEAF O=COc1ccc([C@@H](OC=O)c2ccccc2)cc1 40875318 ILOXGALZWPBIMK-HNNXBMFYSA-N 256.257 2.484 0 1 CEAF O=C(CCc1cnnn1C1CCOCC1)c1ccccc1 49036766 DPLBXZCMHYXADN-UHFFFAOYSA-N 285.347 2.445 0 1 CEAF CCNC[C@H]1C[C@H]([C@H](C)c2ccc(C=O)cc2)N2C[C@@H]12 85547893 YQKFLZKZXDGNJM-VMMLNQTBSA-N 272.392 2.285 0 1 CEAF biogenic,in-vitro CCOC(=O)[C@H]1Nc2ccccc2[S@](=O)n2cccc21 96908745 UCVBERHYWRPSKL-RNODOKPDSA-N 290.344 2.089 0 1 CEAF CCCN1C(=O)C[C@H](c2noc3ccccc23)C1=O 299829161 QITUPDPNUFOEER-SNVBAGLBSA-N 258.277 2.080 0 1 CEAF O=C(O)COCc1nc2cccc(C(F)(F)F)c2[nH]1 587562669 CIUJHKCETLZQRV-UHFFFAOYSA-N 274.198 2.183 0 1 CEAF COC(=O)c1ccc2nc(CCOCC3CC3)[nH]c2c1 587783027 CWPBOWOTKQQIMF-UHFFFAOYSA-N 274.320 2.319 0 1 CEAF CCCc1c(O)ccc2c1O[C@H](C(OC)OC)CC2=O 587477458 CLESJSXDEGZQCI-ZDUSSCGKSA-N 280.320 2.297 0 1 CEAF CCCc1c(O)ccc2c1O[C@@H](COCOC)CC2=O 587480256 OFRZRUVOSXPUMA-SNVBAGLBSA-N 280.320 2.299 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C1CC1)([C@@H](C)O)O2 587404406 PPWKZRIONBXDMQ-RFAUZJTJSA-N 261.321 2.072 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cc[nH]c(=N)c1)O2 587390666 PNXVKRLSZIANEE-MRXNPFEDSA-N 283.331 2.265 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)([C@H](C)OC(C)=O)[C@@H](C2)C3=O 587438269 DOSOLKNFWLSACA-WLTZMBQTSA-N 290.315 2.153 0 1 CEAF N[C@]1(c2nc3cc(Cl)cc(Cl)c3[nH]2)CCOC1 587247653 WKWXNQMWXDASGP-LLVKDONJSA-N 272.135 2.444 0 1 CEAF O=C1c2ccccc2[C@]2(c3ccccn3)SCCN12 5939520 WBMZBGYGDAPXDZ-OAHLLOKOSA-N 268.341 2.485 0 1 CEAF Cn1cc(C2=NC[C@@]3(CN4CC[C@@H]3C4)O2)c2ccccc21 13451653 DGWZAHMLMHDYQK-PXAZEXFGSA-N 281.359 2.029 0 1 CEAF Cc1ccc([C@]2(O)c3ccccc3C3=NCCN32)cc1 13491052 OZANMDDPBVRVJW-KRWDZBQOSA-N 264.328 2.264 0 1 CEAF CON(C)C(=O)Nc1ccc(O)c(C(F)(F)F)c1 13560836 TVBIOASFMZGZLA-UHFFFAOYSA-N 264.203 2.436 0 1 CEAF O=C1CCCC2=NC(=S)N[C@H](c3cccc(O)c3)[C@H]12 169720074 PBBDLMCRRYZXJU-QWHCGFSZSA-N 274.345 2.132 0 1 CEAF CN1CC[C@@H](C(=O)c2cncc(-c3ccccc3)c2)C1=O 205750682 DWHLCHWYUJANHW-HNNXBMFYSA-N 280.327 2.410 0 1 CEAF CCN=c1[nH]cc2c(=O)n(-c3ccc(C)c(C)c3)cc-2[nH]1 1857611186 OPLXNLJWVIWWFG-UHFFFAOYSA-N 282.347 2.136 0 1 CEAF NC(=O)/C=C1/C(=O)N(CC2CCCC2)c2c(F)cccc21 101345211 UNUCSCOAXFLFMO-XYOKQWHBSA-N 288.322 2.231 0 1 CEAF NC[C@H](Cn1cncn1)c1ccc(Cl)cc1Cl 103168835 CDZUOCGTSCGPBE-MRVPVSSYSA-N 271.151 2.327 0 1 CEAF C[C@H]1CC[C@H]2C(=O)N(c3cccc(O)c3)C(=O)[C@@H]2C1 100580448 LVCWXAJUMCUZDK-ZWKOPEQDSA-N 259.305 2.318 0 1 CEAF COC(=O)[C@H]1[C@@H]2CC[C@@H](C[C@H]1c1ccc(C)cc1)N2 100831599 YUMUSCBAOZYAIX-ZQDZILKHSA-N 259.349 2.392 0 1 CEAF O=c1c(NCc2ccccc2F)c(Nc2ccncc2)c1=O 102915613 GPKQGYSDQQIJLW-UHFFFAOYSA-N 297.289 2.172 0 1 CEAF O=C(NCCc1ccsc1)c1cc2ccccn2n1 20323379 YTRAEZOJZVHSIM-UHFFFAOYSA-N 271.345 2.368 0 1 CEAF Nc1ccccc1-c1c2n(c3c(c1=O)CCC3)CCN2 138792080 NXVMRDCXSRMGDE-UHFFFAOYSA-N 267.332 2.012 0 1 CEAF CC(C)C/C=C1/C[C@@](CO)(COC(=O)CC(C)C)OC1=O 26948285 YBCSXSWXPQXLEX-ORDXOSSNSA-N 298.379 2.226 0 1 CEAF CC(C)[C@@H]1C[C@]2(C)[C@H](C)CCC(=O)[C@H]2[C@@H](O)C1=O 2356787023 BEJOJZGENLFLEF-PCAYGOKWSA-N 252.354 2.214 0 1 CEAF CCc1nc(N)nc(N)c1-c1ccc(F)c(F)c1 45168554 IXNAWEINAFMZFK-UHFFFAOYSA-N 250.252 2.149 0 1 CEAF Cc1cnc(N2CCOCC2)nc1NCc1ccccc1 82201887 SLZXXNARKUCNNG-UHFFFAOYSA-N 284.363 2.234 0 1 CEAF CC(=O)O[C@@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C 144749077 KPVAGSQSZBIVAD-CQSZACIVSA-N 288.299 2.438 0 1 CEAF NCCC[C@@H](Cc1cn([C@H]2C[C@@H]3CC[C@@H]2C3)cn1)C(=O)O 144081234 MSFPTFZXHMPOFF-CXTNEJHOSA-N 291.395 2.226 0 1 CEAF C[C@H]1CC[C@@]2(CC1=O)[C@H]([C@H](CO)C(=O)O)CC[C@H]2C 238785746 FZKJTEBLRODROD-ONQKKCPMSA-N 268.353 2.101 0 1 CEAF Cc1cccc(CN2[C@H]3[C@@H]4[C@H]5C[C@@H]6[C@@H]4[C@]2(O)[C@H]2[C@H]6[C@@H]5[C@@H]32)c1 261183173 WNZTZQOHCVVVDM-PTDNPXRZSA-N 279.383 2.256 0 1 CEAF O=c1[nH]c(Oc2ccc(Cl)c(O)c2)nc2cnccc12 653699256 OZMKCTFOIBLWOO-UHFFFAOYSA-N 289.678 2.469 0 1 CEAF Nc1cc2nc([C@@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c2cc1N 586884444 IFTBSSTVVXLKNZ-KXUCPTDWSA-N 282.347 2.366 0 1 CEAF CCN1C[C@H](C)[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)C1 587395161 KQKVDWKCWFZOEA-MEDUHNTESA-N 274.364 2.253 0 1 CEAF COc1cc(C)c(N)c(-c2nc3ccnc(O)c3[nH]2)c1 587248621 CKUCUIZIRIYJJC-UHFFFAOYSA-N 270.292 2.230 0 1 CEAF Fc1cncc(Cl)c1Cc1nc2cncnc2[nH]1 587175352 BPZRMUNNBRRQHE-UHFFFAOYSA-N 263.663 2.131 0 1 CEAF Oc1ncnc2[nH]c(COC/C=C/c3ccccc3)nc12 587781402 UVAFQAOHCZOEGS-QPJJXVBHSA-N 282.303 2.289 0 1 CEAF CCS(=O)(=O)c1ccc2nc([C@@H](N)C(C)(C)C)[nH]c2c1 587258795 KXVGOEZWBUXTRH-GFCCVEGCSA-N 295.408 2.402 0 1 CEAF O=C(O)c1cc2n(n1)C(C(F)F)=CC(=C(F)F)N2 957629368 JZCPZYHPXNHYQB-UHFFFAOYSA-N 263.150 2.221 0 1 CEAF CCOC(=O)[C@H]1CCC(=O)N1C(=O)c1ccc(Cl)cc1 5539354 SMUDFKGEANGKHW-LLVKDONJSA-N 295.722 2.034 0 1 CEAF CCCC(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2 5153343 GDWROPGLHRRSTO-UHFFFAOYSA-N 258.321 2.261 0 3 CEAF CCCCCc1c2n(c3ccccc13)C[C@@H](O)CNC2=O 169350466 OOLCSOJXMRCOAS-LBPRGKRZSA-N 286.375 2.478 0 1 CEAF N=C1N=C(n2c(-c3ccco3)nc3ccccc32)CN1 1857630752 LMGQRAMTPJYCRX-UHFFFAOYSA-N 265.276 2.081 0 1 CEAF Cc1cc(O)c(C(=O)NCCCc2ccccc2)c(=O)o1 1857644531 GWSFPBNCVBGLLQ-UHFFFAOYSA-N 287.315 2.016 0 1 CEAF O=C(O)[C@H]1CCc2sc(Cn3ccnc3)cc2C1 28261525 JKYIFGRLLASWQN-VIFPVBQESA-N 262.334 2.182 0 1 CEAF CS(=O)(=O)Nc1cccc2c1CCC[C@@H]2c1ncc[nH]1 29046384 KATMPNHRKCPFCF-LBPRGKRZSA-N 291.376 2.249 0 1 CEAF CCOC(=O)/C(C)=C/c1cnn(Cc2ccccc2)c(=O)c1 28825790 OYDJQJJQILYFMZ-UKTHLTGXSA-N 298.342 2.258 0 1 CEAF C[C@]1(O)CC[C@H]2[C@](C)(CCC[C@@]2(C)CO)[C@@H]1CCO 2356529660 OSLJXGPVHCLGHU-YXMSTPNBSA-N 270.413 2.335 0 1 CEAF C[C@H]1C=C[C@@H]2[C@@H](O)[C@H](C)CC[C@H]2[C@]1(C)C(=O)CCO 2356719198 QICPCLSKODQDII-KDNIGHMUSA-N 266.381 2.173 0 1 CEAF CC(=O)O[C@H]1[C@@H]2C(=C(C)C[C@@H](O)[C@H]1C(C)C)CC[C@]2(C)O 2356785044 REJCNTXYQCAGNA-UUAJXVIYSA-N 296.407 2.432 0 1 CEAF CC(=O)NC1CCCN(C(=O)c2ccccc2)CCC1 73312086 ZRDUNQUQGTXBAK-UHFFFAOYSA-N 274.364 2.208 0 1 CEAF CC(C)[C@@H](N)C(=O)NCc1cccc(OC(F)(F)F)c1 72123394 FARIEFPCHKGZFJ-LLVKDONJSA-N 290.285 2.185 0 1 CEAF O[C@H](c1ccccc1)[C@H](c1ccccc1)N1CCNCC1 39239006 UTRKQWAYSWPSIE-ZWKOTPCHSA-N 282.387 2.367 0 1 CEAF CN1CNS(=O)(=O)c2cc(Oc3ccccc3)ccc21 142977532 ZFVITKPIGVTYEY-UHFFFAOYSA-N 290.344 2.165 0 1 CEAF CC1=C2[C@H](C[C@@H]3CCC[C@H](C)[C@]3(C)[C@H]2O)OC1=O 256455422 YDCNBSJHGGIZNP-WJNANMDESA-N 250.338 2.435 0 1 CEAF endogenous,in-man COc1ncccc1CN1C[C@H]2CCN(C(C)C)C[C@@H]2C1 299842660 IHHZVKZFKKBQFJ-ZBFHGGJFSA-N 289.423 2.252 0 1 CEAF NC(=O)Nc1ccc(-c2nc3cc4c(cc3[nH]2)OCO4)cc1 587243210 GBLBGCMKIUSGCW-UHFFFAOYSA-N 296.286 2.449 0 1 CEAF Oc1nncc2[nH]c(-c3cc4c(s3)CCC4)nc12 587036691 JUFMBNKTZBSIDZ-UHFFFAOYSA-N 258.306 2.276 0 1 CEAF CC[C@H](C)c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 587954963 DBFMHQNNOQXXJW-VIFPVBQESA-N 281.381 2.327 0 1 CEAF Cc1nc(N(C)C)ncc1-c1nc2c(C)nccc2[nH]1 587194302 CHQVWKXSXVRHPK-UHFFFAOYSA-N 268.324 2.098 0 1 CEAF CNc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1 587553019 DXUZEKOILKOYOU-UHFFFAOYSA-N 268.276 2.145 0 1 CEAF C[C@@H](O)Cc1nc2c(Br)cnc(Cl)c2[nH]1 586893780 ZQTWEQDFPSEQND-SCSAIBSYSA-N 290.548 2.297 0 1 CEAF CC(=O)c1ccc2nc(-c3cncc(N)c3)[nH]c2c1 587254121 MCHSBPOPCUOJBQ-UHFFFAOYSA-N 252.277 2.410 0 1 CEAF FC(F)c1c(-c2nc3cnccc3[nH]2)cnc2ncnn12 587128879 SCHSYKLTOOLNHD-UHFFFAOYSA-N 287.233 2.000 0 1 CEAF CC(C)(SCC(=O)O)c1nc2nc(Cl)c[nH]c-2n1 586960598 WKBJEZUMTWEXPV-UHFFFAOYSA-N 286.744 2.011 0 1 CEAF CSc1ccc2nc(/C=C\S(C)(=O)=O)[nH]c2c1 586927622 USGJWCKLERTGKT-WAYWQWQTSA-N 268.363 2.300 0 1 CEAF CC(=O)[C@@H](C)[C@@]1(c2ccccc2)c2nn(C)cc2CCN1C 963953972 DZBVIHJZCDGZIW-FZKQIMNGSA-N 297.402 2.377 0 1 CEAF C[C@@]1(C2CCOCC2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962916418 DLEMZHZUTORLEV-HOCLYGCPSA-N 293.338 2.066 0 1 CEAF Cc1sc2c(c1C)CCN[C@@]21CC[C@H]2CO[C@@H]1O2 963004362 CEQMIMABKVIIHH-GDLCADMTSA-N 265.378 2.241 0 1 CEAF CCN1c2ccncc2N(C)C(=O)c2cccnc21 5843311 MWNWQJZJOYJCBL-UHFFFAOYSA-N 254.293 2.225 0 1 CEAF Cc1cc(Cl)cc2c1O[C@H](C)C[C@@]2(O)CC(=O)O 13456124 USEQXVANLJXPQF-AMIZOPFISA-N 270.712 2.482 0 1 CEAF CC(C)(C)[C@H]1CCc2onc(C(=O)N3CCOCC3)c2C1 426600 IDIKVWIULDMOTB-NSHDSACASA-N 292.379 2.298 0 3 CEAF O=C1c2ccccc2[C@@]2(c3ccccc3)N1CC[S@]2=O 6582309 SUSRXUJHVADUOT-JXFKEZNVSA-N 283.352 2.106 0 1 CEAF CN(C)CCOC(=O)c1cc2c3ccccc3nc-2c[nH]1 100707882 BSYQDGSAYCDQFY-UHFFFAOYSA-N 283.331 2.386 0 1 CEAF Cc1ccc2cnc(-c3cccc(S(C)(=O)=O)c3)nc2n1 28826500 WDWJSGSTCCAOLT-UHFFFAOYSA-N 299.355 2.404 0 1 CEAF Cn1c2c(c3ccccc31)CCN1OCSC[C@@H](N)[C@@H]21 26965088 DROZCQHDCHBUIV-DOMZBBRYSA-N 289.404 2.041 0 1 CEAF O=C(O)C1=Cc2cc(Cn3ccnc3)sc2CC1 28262551 VSTOGRCQVSFUJG-UHFFFAOYSA-N 260.318 2.407 0 1 CEAF COc1ccc(Nc2cc(CCO)nc(SC)n2)cc1 28653498 RJTBZDTZRVRCHO-UHFFFAOYSA-N 291.376 2.486 0 1 CEAF CSc1cc(-c2cc(C)oc2C)oc(=O)c1C(N)=O 28703345 GYOABEJIXSBANF-UHFFFAOYSA-N 279.317 2.337 0 1 CEAF CC(C)N1CCC[C@]1(C)c1nc2c(C(N)=O)cccc2[nH]1 40976809 RJELEZQKILTGCW-MRXNPFEDSA-N 286.379 2.381 0 1 CEAF Cc1cc(CC(C)C)c2c(N)c(C(N)=O)sc2n1 45284283 OKACLCKEXNYVOK-UHFFFAOYSA-N 263.366 2.484 0 1 CEAF CCOC(=O)[C@@H]1Nc2ccccc2[S@@](=O)n2cccc21 96908748 UCVBERHYWRPSKL-XCLFUZPHSA-N 290.344 2.089 0 1 CEAF NCCNCCNc1ccnc2cc(C(F)(F)F)ccc12 473084225 FXYIHSZDPJMZHV-UHFFFAOYSA-N 298.312 2.214 0 1 CEAF OC[C@]12CC[C@H](C1)[C@H](n1cnc3c(Cl)ncnc31)C2 299835660 MHUHQWJAFGBVQO-JRKPZEMJSA-N 278.743 2.203 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ncccn1)O2 587393093 BQSSJZMQVVULDK-HNNXBMFYSA-N 269.304 2.248 0 1 CEAF COc1cccc(-c2nc3c(Cl)ncnc3[nH]2)c1O 587786490 LRWDCVWKLAOWTQ-UHFFFAOYSA-N 276.683 2.388 0 1 CEAF O=C(O)CCC[C@@]1(C(=O)O)NCCc2cccc(Cl)c21 963379427 IBVHGOCHAMQDJU-CQSZACIVSA-N 297.738 2.021 0 1 CEAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(C)[C@@H](N)C(C)C 963609444 NJAUTMOWFURBEB-MZPVMMEZSA-N 292.423 2.437 0 1 CEAF O=C(Cn1cc2c(n1)CCCC2)N1CCc2ccccc21 5146720 XORGSBORWCVXDO-UHFFFAOYSA-N 281.359 2.351 0 3 CEAF Cc1ccc(Nc2nc3[nH]ncc3c(=O)[nH]2)cc1C 13518249 CHOVQMPUMHBDJO-UHFFFAOYSA-N 255.281 2.007 0 1 CEAF COC(=O)C1=CC[C@H]([C@H](C)[C@@H](O)C(=O)CC(C)C)CC1 14496407 IAUBRHPIASCCJN-SLEUVZQESA-N 282.380 2.498 0 1 CEAF CCOC(=O)/C=C1/C(=O)Nc2ccc(Cl)cc21 169328891 JTNSEELLRWMVJU-RMKNXTFCSA-N 251.669 2.239 0 1 CEAF CCCCC(=O)N1CCC[C@]2(O)c3ccccc3N(C)[C@H]12 1857600590 RYMORYALUZSZOV-SJORKVTESA-N 288.391 2.463 0 1 CEAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2CC=C[C@H]3[C@H]1C5 1597194 JNJFKTKRRMLCEB-GMIGKAJZSA-N 269.344 2.227 0 1 CEAF CC(C)=CCc1ccc(O)c(C=O)c1CC[C@H](O)[C@@H](C)O 2356322816 BQDXBSDLPLUMFS-WBMJQRKESA-N 292.375 2.388 0 1 CEAF c1ccc(Cc2noc([C@@H]3CN4CCC3CC4)n2)cc1 3796350 LLJIPPDBBZVYLL-CQSZACIVSA-N 269.348 2.470 0 1 CEAF NCc1cccc(-c2cn3c(-c4cn[nH]c4)cnc3cn2)c1 53294485 KUMOGNIMCIGNHF-UHFFFAOYSA-N 290.330 2.245 0 1 CEAF CN1CCC(OC(=O)[C@H](CO)c2ccc(Cl)cc2)CC1 29462222 SLMUFBLZNVZACF-CQSZACIVSA-N 297.782 2.053 0 1 CEAF CNC(=S)Nc1ccc(-c2n[nH]c(=S)n2C)cc1 29409897 OZKCBADQNBRPOY-UHFFFAOYSA-N 279.394 2.061 0 1 CEAF CCOC(=O)[C@H]1Nc2c(OC)cccc2[C@H]2OCC[C@H]12 64649507 XCUDWEUIZVWUCP-DDTOSNHZSA-N 277.320 2.130 0 1 CEAF CCc1cc(=O)oc2nc(COc3ccccc3)[nH]c(=O)c12 66074863 AOSCHBGOTYTUOA-UHFFFAOYSA-N 298.298 2.018 0 1 CEAF CCC1=C2[C@H](CC(C)(C)[C@H]2O)[C@@](C)(O)CC[C@@H]1CO 2356721403 DBEFMCCAWQYJLP-TYRIBLQHSA-N 268.397 2.253 0 1 CEAF C[C@H](C(=O)NC[C@H]1CCCN2CCCC[C@H]12)n1cccc1 2356761510 MSTLMNIJWPBLER-BZUAXINKSA-N 289.423 2.430 0 1 CEAF Cc1c(Cc2cnc(C3CC3)nc2N)csc1CCO 29128990 GDKTUPHEYPDPSG-UHFFFAOYSA-N 289.404 2.432 0 1 CEAF Cc1ccc(Cl)cc1NC(=S)NCC(C)(C)C(N)=O 26488866 YDNCERBXJQVMJT-UHFFFAOYSA-N 299.827 2.446 0 1 CEAF CC(=O)c1ccc2c(c1)O[C@@H]([C@@H]1CCCN1C)CO2 73157431 GHNBWHRBDYYMSA-SWLSCSKDSA-N 261.321 2.123 0 1 CEAF CO/C(O)=C1/C(C)=NC(=S)N[C@@H]1c1ccc(O)cc1 617964730 UBJSRNBPGJKLSA-JPQYHBGPSA-N 278.333 2.198 0 1 CEAF COC(=O)c1ccnc2[nH]c(C(C)(C)Cl)nc12 587009052 UIUVXPBDBTXPBU-UHFFFAOYSA-N 253.689 2.218 0 1 CEAF OCc1ccc2nc(Cc3csc4nccn34)[nH]c2c1 587041143 WDBCDTUSVSWAHL-UHFFFAOYSA-N 284.344 2.355 0 1 CEAF N=c1ccc(Cc2nc3ccc(Cl)nc3[nH]2)c[nH]1 587253562 MGIXVWPCYVIQOH-UHFFFAOYSA-N 259.700 2.010 0 1 CEAF COC(=O)c1ccnc2[nH]c(C(C)(C)CSC)nc12 586968464 DVMKTXKGPXRESP-UHFFFAOYSA-N 279.365 2.385 0 1 CEAF O=S(=O)(O)c1ccc2nc(-c3cncc(F)c3)[nH]c2c1 587177277 TXWAKGYEEYISRI-UHFFFAOYSA-N 293.279 2.011 0 1 CEAF CCCc1c(O)ccc2c1O[C@@H](c1cnc[nH]c1=N)CC2=O 587472958 OVYMUVFDZNOAQM-CQSZACIVSA-N 299.330 2.254 0 1 CEAF COC(=O)c1cccc2nc([C@@H](O)c3cccc(O)c3)[nH]c12 586891084 MTSDFMQGSQMSFM-AWEZNQCLSA-N 298.298 2.137 0 1 CEAF C[C@@H](O)Cc1nc2cc(F)cc(Br)c2[nH]1 586890449 JQJULFCGDVGKBI-RXMQYKEDSA-N 273.105 2.388 0 1 CEAF C[C@@H](c1ccccc1)N1CN(CCO)CSC1=S 137675669 ORFHPKCNPRJRHG-NSHDSACASA-N 282.434 2.291 0 1 CEAF O=C1Cc2ccc(O)cc2/C=N/CCc2cc(O)ccc21 13407336 PNWFFHDUJSJLLU-VCHYOVAHSA-N 281.311 2.498 0 1 CEAF CN(C)c1ncccc1CNCc1nc2ccccc2[nH]1 19223630 RGSJKGNJXWIAFD-UHFFFAOYSA-N 281.363 2.314 0 1 CEAF COC(=O)[C@H]1C[C@H]2CC[C@@H](N2)[C@H]1c1cccs1 169332210 GEWSQXMWZBHBKZ-KLBPJQLPSA-N 251.351 2.145 0 1 CEAF Cc1nn(C)c2nc3ccccc3c(NCCCO)c12 169330810 BDUYKUVWABMYAG-UHFFFAOYSA-N 270.336 2.224 0 1 CEAF CC1=NC(=O)N[C@@H](c2ccco2)[C@H]1C(=O)OC(C)C 169689841 PQFFNUHWMJQJKV-QWRGUYRKSA-N 264.281 2.073 0 1 CEAF Cc1ccc([C@H]2N(c3ccccn3)C(=O)[C@@H]3CCCN32)o1 244819 RRNTXRKLMPEVCW-SWLSCSKDSA-N 283.331 2.493 0 3 CEAF NC(=S)CCN1N=C(c2ccc(Cl)cc2)CCC1=O 28091037 DLJIYDOBZQQRNC-UHFFFAOYSA-N 295.795 2.343 0 1 CEAF Nc1ncc(Cc2ccc(C(F)(F)F)cc2)c(N)n1 29208322 CJMXTBKLHYYCNQ-UHFFFAOYSA-N 268.242 2.251 0 1 CEAF Cc1cccc(C)c1NC(=O)[C@@H]1[C@H](C(=O)O)[C@@H]2CC[C@H]1O2 64528433 LRKWFRJCGMRXJY-MROQNXINSA-N 289.331 2.120 0 1 CEAF OC[C@@H]1CC=C[C@H]1n1cnc2c(NC3CCCC3)ncnc21 29132069 LCPPHPSXDHUUDX-WCQYABFASA-N 299.378 2.290 0 1 CEAF COc1cc(O)c([C@H](O)C(C)C)c(OC)c1OC 2356565861 NYJQYFCFIKLPDN-LLVKDONJSA-N 256.298 2.107 0 1 CEAF Cc1c(O)c(C)c2c(c1O)C(=O)O[C@@H](CCC[C@H](C)O)C2 2356722718 OHHXALPTLPRFKQ-KWQFWETISA-N 294.347 2.347 0 1 CEAF Fc1cccc([C@]2(CN3CCCO3)CCOC2)c1 20149255 HBGFFCTVOXVKSZ-AWEZNQCLSA-N 251.301 2.121 0 1 CEAF O=C1NC(=O)/C(=C\c2coc3ccccc3c2=O)S1 40403188 RRGNBDARMIMGAY-BJMVGYQFSA-N 273.269 2.117 0 1 CEAF CCC(CC)CN1C(=O)[C@](C)(c2ccccc2)N=C1N 45186681 MDVVXQDRHABPME-INIZCTEOSA-N 273.380 2.495 0 1 CEAF Fc1cccc(CN[C@]23O[C@H]4[C@@H]5[C@H]6C[C@H]([C@@H]52)[C@H]2[C@H]3[C@H]4[C@H]62)c1 261079180 BKYSPAJPVPEZOE-YJCHWGAMSA-N 283.346 2.398 0 1 CEAF CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@]12C(=O)Nc1ccccc12 653876718 WUPACUZBADWEBM-IWBURCCVSA-N 283.327 2.262 0 1 CEAF N[C@@H](c1ccsc1)c1nc2cnc(Cl)[nH]c-2n1 587026108 URYHTDDFMMDOMD-ZETCQYMHSA-N 265.729 2.068 0 1 CEAF CN(C)[C@@H](c1ccc(F)cc1)c1nc2cc[nH]c(=N)c2[nH]1 587164694 ZBTSVEDDECTXCD-ZDUSSCGKSA-N 285.326 2.161 0 1 CEAF CCOc1n[nH]c(-c2nc3cnc(Cl)[nH]c-3n2)c1Cl 587065590 UVIPMMTYDRUPEB-UHFFFAOYSA-N 299.121 2.400 0 1 CEAF Cc1cnc([C@@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)s1 962923201 QGDGNOLGXGWUQR-NWDGAFQWSA-N 292.335 2.279 0 1 CEAF O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]2C(=O)N1Cc1ccccc1)[C@@H]1C[C@H]31 13154740 GAZGONOEPFBXGB-AYCBFJCHSA-N 279.339 2.240 0 1 CEAF CC1=C[C@@H]2O[C@]3(CO)C[C@@H](O)C[C@@]3(C)[C@@]2(C)CC1 14854738 LRGJZQCUGTZKGE-YTFOTSKYSA-N 252.354 2.024 0 1 CEAF endogenous,in-man C[C@@H](SCC(=O)N[C@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2)C(=O)O 169293910 BPHXMMWGYIRNTF-OOCWMUITSA-N 285.409 2.134 0 1 CEAF Nc1ccccc1-n1cc(-c2ccc(C(=O)O)cc2)nn1 1857568047 HWTUOLQHJYZYDN-UHFFFAOYSA-N 280.287 2.215 0 1 CEAF O=C1CC2(C(=O)N1)c1cc(F)ccc1-c1ccc(F)cc12 9809 GQKBFUUCXZFQNP-UHFFFAOYSA-N 285.249 2.278 0 1 CEAF C[C@@H](O)c1c(-c2ccc(F)cc2)noc1C(=O)N(C)C 2356302995 JBARAEAXTGRCKU-MRVPVSSYSA-N 278.283 2.236 0 1 CEAF O=C(Cc1ccccc1)NCCc1cn2ccsc2n1 4248533 OUDOBDVINXFXCP-UHFFFAOYSA-N 285.372 2.297 0 3 CEAF COCCN[C@@H]1CCC(=O)c2[nH]c3ccccc3c21 6385382 GNUWKYIUQKLQTH-GFCCVEGCSA-N 258.321 2.422 0 1 CEAF C[C@@H](Sc1cccc[n+]1[O-])C(=O)N[C@@H]1CCCC[C@H]1C 7507418 BNZVOKGKAZGXFE-JHJVBQTASA-N 294.420 2.496 0 1 CEAF CCC(=O)N1CC[C@](C)(C(=O)NCc2ccc(F)cc2)C1 61907270 IUSJGTCOXLCGFI-INIZCTEOSA-N 292.354 2.091 0 3 CEAF CCOC(=O)[C@@]1(C)CCCN1C(=O)c1ccc(Cl)nc1 61926222 APQOEYTWNJGQHX-CQSZACIVSA-N 296.754 2.293 0 3 CEAF O=c1cc(CS[C@H]2NCCS2)c2ccc(O)cc2o1 45337628 QJXSPUJTRHIPSX-ZDUSSCGKSA-N 295.385 2.352 0 1 CEAF C[C@@]1(C(=O)O)[C@H]2C=C[C@H](C2)[C@H]1C(=O)NCc1ccccc1 136662585 WGVKJVVFEYTDBY-XJIUQZFPSA-N 285.343 2.216 0 1 CEAF Cc1nc2nc(N3C[C@@H](C)C[C@H](C)C3)ccc2[nH]c1=O 82231507 RSOBAYVIUFHVPV-UWVGGRQHSA-N 272.352 2.109 0 1 CEAF NC(=O)c1ccc(-c2cc3cc(O)ccc3o2)c(F)n1 84759454 DOVGTUGYDAXFKR-UHFFFAOYSA-N 272.235 2.438 0 1 CEAF O=C(O)[C@]12C3CCC(CC3)[C@]1(C(=O)O)[C@H]1CC[C@H]2C1 254224501 QFVWZVKEPRXVKZ-OONKZHGFSA-N 264.321 2.378 0 1 CEAF Cc1ccc(NC(=O)[C@@H]2CC(Br)=NO2)cc1 299822018 NBBBZARXGKSTKE-VIFPVBQESA-N 283.125 2.431 0 1 CEAF CC(C)(CO)[C@@H](O)c1nc2cc(Cl)c(F)cc2[nH]1 586901007 MILAECLBYHSVOH-JTQLQIEISA-N 272.707 2.407 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@@H](C)CC(=O)O)O2 587409463 VBNDWKIOIMQEAW-BJOHPYRUSA-N 277.320 2.412 0 1 CEAF Cc1ccnc2[nH]c(CSc3cccc[n+]3[O-])nc12 586969441 RTLSHLCGSDXPSH-UHFFFAOYSA-N 272.333 2.192 0 1 CEAF OCc1ccc(-c2nc3ncnc(Cl)c3[nH]2)cc1 586895508 KNSKMDXOOKUCJK-UHFFFAOYSA-N 260.684 2.166 0 1 CEAF c1cnc2ccc3nc(C[C@@H]4COCCO4)[nH]c3c2c1 586909173 FNNDKKVAUOPMEK-SNVBAGLBSA-N 269.304 2.069 0 1 CEAF Brc1ccnc2[nH]c([C@@H]3CCOC3)nc12 586911342 HFLHMMSIDCFKGI-ZCFIWIBFSA-N 268.114 2.224 0 1 CEAF NC(=O)c1cc2ccccc2n1Cc1cccc(C(=O)O)c1 1857745800 ZCFMMELHPIZSLP-UHFFFAOYSA-N 294.310 2.487 0 1 CEAF Cc1c(O)cc2c(C)c([C@H](C)[C@@H](C)O)oc(=O)c2c1O 2356335428 ZOQIEVVEKPXOGV-HZGVNTEJSA-N 278.304 2.305 0 1 CEAF CC1=C2C[C@@H]3[C@H](C)CC[C@H](O)[C@@]3(C)C[C@H]2OC1=O 2356407191 RZNATETXOLMHBQ-XANOUDBCSA-N 250.338 2.435 0 1 CEAF C[C@H](O)CCC[C@@H]1CCCC=C[C@@H](O)[C@H](C)C(=O)O1 2356415830 YMGQERYDNJZEPK-XDQVBPFNSA-N 270.369 2.186 0 1 CEAF CCCN(CCc1cccnc1)C[C@@H](O)c1cccnc1 29063098 PXFUJFGDMCDIII-QGZVFWFLSA-N 285.391 2.465 0 1 CEAF C[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(Cl)c(F)c1 117255528 YXNOLCGRXIRLOX-YUMQZZPRSA-N 272.707 2.350 0 1 CEAF CC(C)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@@](C)(O)C[C@@]12O 2356529573 LTYSCRGHSLEUTB-SBJFKYEJSA-N 256.386 2.086 0 1 CEAF CN1CCN([C@H](C(=O)c2cccn2C)c2ccccc2)CC1 22933700 KCRSMHNGPNCCPX-KRWDZBQOSA-N 297.402 2.197 0 1 CEAF CC=C1CN2CC[C@]34c5ccccc5N[C@H]3[C@@H](CO)[C@H]1C[C@@H]24 2356618761 GNFMIIWVXDLWDU-BYUHPEARSA-N 296.414 2.381 0 1 CEAF CCc1ccccc1NC(=O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O 28863915 HGQCEPSROLGLNZ-DGAVXFQQSA-N 289.331 2.066 0 1 CEAF C[C@H]1[C@@H]2C(=O)CC[C@@]3(C=CC[C@@H](C)[C@]23C)O[C@H]1O 2356634462 FWWRXBATPXVGGD-JXANYSRBSA-N 250.338 2.291 0 1 CEAF CCCc1ncc2c(OC)nc3ccc(OC)nc3n12 49785143 CTPKVFHCCFZNDJ-UHFFFAOYSA-N 272.308 2.247 0 1 CEAF Cc1cnc(N2CCCN(C)CC2)nc1NCCC(C)C 82201979 MLKUSCCDLZECCA-UHFFFAOYSA-N 291.443 2.385 0 1 CEAF COc1cc(O)cc(CCc2cc(O)ccc2O)c1O 238771150 FGNBOMRJUMMFTI-UHFFFAOYSA-N 276.288 2.303 0 1 CEAF CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@](C)(O)[C@H]2CC1 238774513 ZSJFYGQONSAOAX-SFUXALCOSA-N 250.338 2.435 0 1 CEAF N=c1cc2nc(/C=C\C(=O)Nc3ccccc3)[nH]c2c[nH]1 587244553 PESNFJDROJUZKA-SREVYHEPSA-N 279.303 2.022 0 1 CEAF COc1cc2c3c(c1)O[C@]1(CCO[C@H](C)C1)[C@@H](C2)C3=O 587448678 LGHQUTWFZIROLL-ABYOOWDOSA-N 274.316 2.380 0 1 CEAF O=C(NCc1nc2cc(F)cc(F)c2[nH]1)c1cscn1 587028479 QLYDTBBJHSXAPK-UHFFFAOYSA-N 294.286 2.228 0 1 CEAF NC(=O)c1cccc(C[C@H](N)c2nc3ccc(F)cc3[nH]2)c1 587259390 DOHSLWZAVPZGJX-LBPRGKRZSA-N 298.321 2.043 0 1 CEAF COc1cc2c3c(c1)O[C@](C)([C@@H]1CCCNC1)[C@@H](C2)C3=O 587439728 MSYAXMXMMIVIKH-BTJLNZGRSA-N 287.359 2.201 0 1 CEAF CN1C(=O)C[C@H]2CN[C@]3(CCOCC34CC4)c3cccc1c32 963028268 MACOXBXVIGQMHJ-KPZWWZAWSA-N 298.386 2.136 0 1 CEAF Cn1c(CNc2ccc(C(=N)N)cc2)nc2ccccc21 200792592 CRFIJIVTJBPKIF-UHFFFAOYSA-N 279.347 2.469 0 1 CEAF CC(C)C[C@H](N)C(=O)C[C@H](Cc1ccccc1)C(=O)O 13448953 SGMZGZICZKFASN-KBPBESRZSA-N 277.364 2.263 0 1 CEAF NC(=O)c1cccc2c1[C@@H]1CCN(CCCF)[C@@H]1CC2 13740520 GGENIZGCFCBFDF-TZMCWYRMSA-N 276.355 2.249 0 1 CEAF COc1ccc(Cn2nc3ccccc3c2O)cn1 13820732 KJARAYTVINEPDI-UHFFFAOYSA-N 255.277 2.194 0 1 CEAF CC1(C)[C@@H](O)CC[C@]2(C)[C@@H]3COC(=O)C3=CC[C@@H]12 14449460 BXRHNOVSIVSFJG-OXJKWZBOSA-N 250.338 2.293 0 1 CEAF endogenous,in-man CC1=C[C@@H](C)[C@H](COC(=O)CN2CCOCC2)[C@@H](C)C1 19789226 HMLFTWYOAWGKNR-ILXRZTDVSA-N 281.396 2.100 0 1 CEAF O[C@]1(c2cccs2)Cc2ccccc2C2=NCCN21 27862993 HCXFZYCIHYNMPH-HNNXBMFYSA-N 270.357 2.212 0 1 CEAF COC(=O)c1cn2ncnc(Nc3cccc(O)c3)c2c1C 28135734 HDUYYHXMLYTCAI-UHFFFAOYSA-N 298.302 2.274 0 1 CEAF C[C@@H]1CC(=O)O[C@H]1[C@@]1(C)CC(=O)c2c(O)cccc2O1 2356713784 RXPYFUUEUAJUOB-KBOAJJQZSA-N 276.288 2.068 0 1 CEAF O=C(NC1CCCC1)Oc1ccc(C2=NCCO2)cc1 42965778 SAYBKFABPXLSRX-UHFFFAOYSA-N 274.320 2.494 0 1 CEAF CC(C)[C@@H]1SC(N[C@@H]2C[C@H]3CC[C@@H]2C3)=NC1=O 49054334 HSBAWYZAAMESPW-ZDCRXTMVSA-N 252.383 2.419 0 1 CEAF COC(=O)[C@@H]1CC[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)C1 587400781 TVVFPOMYYONDLL-HWPZZCPQSA-N 289.331 2.254 0 1 CEAF COc1cc2c3c(c1)O[C@]1(C[C@H](C)N(C4CC4)C1)[C@@H](C2)C3=O 587438760 QYQQBHUVMFZHOU-KCJDHBRGSA-N 299.370 2.438 0 1 CEAF CNC(=O)[C@@H]1C[C@@H]1c1nc2c(Cl)cnc(Cl)c2[nH]1 587234955 KDHYODTXVGXLGD-CRCLSJGQSA-N 285.134 2.114 0 1 CEAF CN1C(=O)C[C@@H]2CN[C@]3(CCOCC34CC4)c3cccc1c32 963028272 MACOXBXVIGQMHJ-KZULUSFZSA-N 298.386 2.136 0 1 CEAF Cc1sc2c(c1C)CCN[C@@H]2c1nnc(N)s1 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COC1=C2C[C@@H](C(C)(C)O)O[C]2N(C)c2ccc(O)cc21 2356825205 CDAPUPYFTRHDLW-ZDUSSCGKSA-N 290.339 2.249 0 1 CEAF O=C(C1CCCC1)N1CC(=O)N2CCc3ccccc3[C@@H]2C1 39434573 JGIKIBLSNIFOGF-INIZCTEOSA-N 298.386 2.145 0 1 CEAF CC(C)=CCC[C@H](C)C/C=C/C(=O)NC[C@H](N)CCO 40892613 BHXGDBUBPJCRLN-KOMYPQRHSA-N 282.428 2.141 0 1 CEAF Cc1cccc(NCN2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@H]3C2=O)c1 141413782 ILRFSWKZEAMNQS-GBOPCIDUSA-N 282.343 2.172 0 1 CEAF Cc1nn(-c2cccc(Cl)c2)cc1-c1nnn[nH]1 96938401 RBKGJSHTHFQGGI-UHFFFAOYSA-N 260.688 2.014 0 1 CEAF N[C@H](Cc1cccc(-c2cccc(O)c2)c1)C(=O)O 263620653 KLQKIRKWYATAMF-CQSZACIVSA-N 257.289 2.014 0 1 CEAF in-vitro CCOC(=O)[C@]1(C)[C@H](C)NC(=O)N(C)[C@@H]1c1ccccc1 473154614 JICOBXFZYYWIAI-NORZTCDRSA-N 290.363 2.341 0 1 CEAF NC[C@H]1COCC(c2ccccc2)(c2ccccc2)O1 473170896 SINNKSZURBXUGH-INIZCTEOSA-N 269.344 2.304 0 1 CEAF CN(C)[C@H](c1ccc(F)cc1)c1nc2cc(=N)[nH]cc2[nH]1 587164354 TVCFYDBVGCRFNK-CQSZACIVSA-N 285.326 2.161 0 1 CEAF C[C@H](CCC(=O)O)Cc1nc2ccc(CCO)cc2[nH]1 587963575 ZSEFLJLYECUEFH-SNVBAGLBSA-N 276.336 2.141 0 1 CEAF COc1cc2c3c(c1)O[C@H](c1ccon1)[C@@H](C2)C3=O 587436868 BRPUWAXKLJYJED-XPTSAGLGSA-N 257.245 2.172 0 1 CEAF COc1ccc(-c2nc3cc[nH]c(=N)c3[nH]2)c(OC)c1C 587786110 CHMSINVXHNVQDL-UHFFFAOYSA-N 284.319 2.363 0 1 CEAF Cc1cc2nc(/C=C\S(C)(=O)=O)[nH]c2cc1C 586924423 AESCPZRLFQLXID-PLNGDYQASA-N 250.323 2.195 0 1 CEAF CCOC(=O)C[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587397724 ANALMPJLCBENRQ-HNNXBMFYSA-N 277.320 2.254 0 1 CEAF O=C1CC[C@@]2(C1)N[C@@H](C(=O)C(F)(F)F)Cc1ccccc12 962728295 DSWXSOBUPBGKHM-OCCSQVGLSA-N 297.276 2.281 0 1 CEAF COc1ccc2sc(C(=O)N3CCN(C)CC3)cc2c1 1772635652 LWIKTMPETOLTGK-UHFFFAOYSA-N 290.388 2.298 0 1 CEAF COc1cnc2cccc(CCNC(=O)C3CC3)c2c1 1772570575 SVVIUKGZHKDJGQ-UHFFFAOYSA-N 270.332 2.312 0 1 CEAF CN1CCC(CCN2C(=O)c3ccccc3C2=O)CC1 13449600 QAHOXZJCERSFGV-UHFFFAOYSA-N 272.348 2.015 0 1 CEAF COc1ccc(C2=NO[C@H](C(=O)CSC(C)=O)C2)cc1 13491365 BADBVFOYRXPLRW-AWEZNQCLSA-N 293.344 2.037 0 1 CEAF CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CNC(=O)O 1857582832 WPUQFLWORYOJDZ-CJNGLKHVSA-N 290.363 2.080 0 1 CEAF COc1nc(C)nc2c1ncn2Cc1ccccc1 1855305 ODXMVYUQRUFXRQ-UHFFFAOYSA-N 254.293 2.192 0 1 CEAF COC(=O)CN1C(=O)CC(C)(C)Sc2ccccc21 3029550 HSFSYLTYBUDJLT-UHFFFAOYSA-N 279.361 2.467 0 3 CEAF Cc1ccc(N[C@H]2CC[C@H](C3OCCO3)C[C@@H]2O)cc1 3904550 YTKCTUADZOOLRQ-QEJZJMRPSA-N 277.364 2.309 0 1 CEAF O=C(O)Cn1ccc(-c2ccc(Cl)c(F)c2)n1 103176944 IYNRZNZVSJRQPR-UHFFFAOYSA-N 254.648 2.427 0 1 CEAF [O-][n+]1onc2cc(/C=C\c3ccc4nonc4c3)ccc21 28648464 GRQYACUHSSQQDO-UPHRSURJSA-N 280.243 2.168 0 1 CEAF c1cncc(CN[C@H]2[C@H]3[C@H]4C[C@@H]5[C@H]6[C@H](C[C@H]53)[C@@H]2[C@@H]64)c1 101700059 CNPQMMDLXZBMLB-UBTUOHGNSA-N 252.361 2.318 0 1 CEAF c1ccc2c(c1)NC1=c3ccccc3=N[C@@H](c3ccncc3)N12 104029606 WAGRBOJTAPZOAW-GOSISDBHSA-N 298.349 2.411 0 3 CEAF CC(C)N(C)c1nc(Cc2c(F)cccc2F)cc(=O)[nH]1 28866032 HNJCAQRJRKXGGV-UHFFFAOYSA-N 293.317 2.484 0 1 CEAF C[C@H](COc1ccccc1)NC[C@H](O)c1ccc(O)cc1 26725196 DRIXYVOPANOMAC-DYVFJYSZSA-N 287.359 2.483 0 1 CEAF C[C@]12C=C[C@@H]3C[C@H](CO)CC[C@@H]3[C@@]1(C)C(=O)CCO2 2356578931 KWZDAZLEQWOPGV-KLUNEYRZSA-N 264.365 2.335 0 1 CEAF Cc1nn(C)c2c1N=C(c1ccccc1)N1C[C@H](C)N=C21 27523953 XDQSXMGVPRKYGX-JTQLQIEISA-N 279.347 2.271 0 1 CEAF CCCC1=C(C(=O)OCC)[C@@H](c2ccco2)NC(=O)N1 76215484 WRHHNUZCUZVWLY-GFCCVEGCSA-N 278.308 2.251 0 1 CEAF C/C=C\Oc1cncc(N2[C@H]3CC[C@@H]2CCNC3)c1 195156928 YHIWGIUQDNMLPU-FUWYSEEESA-N 259.353 2.325 0 1 CEAF CC(=O)c1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1 221441385 YEPVIUNGVHGYCV-UHFFFAOYSA-N 296.330 2.178 0 1 CEAF COc1cccc([C@]23CCN(C)[C@@H](C[C@@H](O)C2)C3)c1OC 195478513 ZBYQTHSAVDOACD-AHIWAGSCSA-N 291.391 2.191 0 1 CEAF CN(C)CC[C@@H](c1ccc(F)cc1)N1CCOCC1 299820761 IMMKHFZNCWNBOD-HNNXBMFYSA-N 266.360 2.151 0 1 CEAF Oc1cccc([C@H](O)c2nc3ccnc(Cl)c3[nH]2)c1 586888203 BVXNGLLMWPYTAF-NSHDSACASA-N 275.695 2.399 0 1 CEAF COC(=O)C[C@@H](C)[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587397870 BZBRNQUWRMSEPK-NOZJJQNGSA-N 277.320 2.110 0 1 CEAF CCCc1c(O)ccc2c1O[C@](C)(C(N)=S)CC2=O 587492393 OUQWTEJVAXJWPX-AWEZNQCLSA-N 279.361 2.355 0 1 CEAF COCC(=O)Cc1nc2ccc(Br)cc2[nH]1 587562839 GQUHPRSKMWKFON-UHFFFAOYSA-N 283.125 2.083 0 1 CEAF c1ccc(C[C@@H]2N[C@@H](c3nc4cncnc4[nH]3)CS2)cc1 587042332 SFNCTOSXKRRAOM-CHWSQXEVSA-N 297.387 2.299 0 1 CEAF CC1(C)OC(=O)C[C@H]1c1nc2cc3cn[nH]c3cc2[nH]1 586912972 XXWCAZUFERKCQC-QMMMGPOBSA-N 270.292 2.248 0 1 CEAF CS(=O)(=O)/C=C\c1nc2c(Cl)cnc(Cl)c2[nH]1 586923832 XKNQPHGLKMLXJV-IHWYPQMZSA-N 292.147 2.280 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cncnc1)O2 587394231 FAVRPHYLUOPYOL-ZDUSSCGKSA-N 255.277 2.074 0 1 CEAF CS[C@H](C)[C@@H]1NCCc2c1c(C(C)C)nn2C 962924929 XQFPOWSMDPVNPQ-RNCFNFMXSA-N 253.415 2.482 0 1 CEAF COc1ccc([C@@H]2NCCc3c(C)ccnc32)cc1N 963073566 VOJNMESKSKDZNM-HNNXBMFYSA-N 269.348 2.216 0 1 CEAF CC(=O)O[C@H]1CC[C@H](NC(=O)c2ccccc2)CC1 1857595587 MEWSPNVSJGEROG-HDJSIYSDSA-N 261.321 2.291 0 1 CEAF CC1=C2[C@H](C[C@H]3CCC[C@H](C)[C@]3(C)[C@@H]2O)OC1=O 14450730 YDCNBSJHGGIZNP-WTNMTXSWSA-N 250.338 2.435 0 1 CEAF endogenous,in-man O=C1c2ccccc2[C@]2(c3ccc[nH]3)SCCN12 6583034 TZBCIGPFOXIPMV-CQSZACIVSA-N 256.330 2.418 0 1 CEAF CC[C@@H](NC(C)C)[C@@H](O)c1cc(O)cc2c1CCC(=O)N2 27658055 MSTSZSGSSQSBKK-CJNGLKHVSA-N 292.379 2.087 0 1 CEAF COc1ccc2nc3c(O)n4c(nc-3c2c1)SCC4 101893449 GCZJRVMQEYDZOV-UHFFFAOYSA-N 273.317 2.356 0 1 CEAF CC1(C)C(=O)Nc2cc3[nH]c(-c4cc[n+]([O-])cc4)nc3cc21 28755040 GRDXBNWLCIJKEJ-UHFFFAOYSA-N 294.314 2.093 0 1 CEAF OCCc1c(O)cc(C=Cc2cc(O)cc(O)c2)cc1O 2356557461 PMQGXJLQNYLKRO-UHFFFAOYSA-N 288.299 2.214 0 1 CEAF CC[C@@]1(C)C(=O)Nc2ccc(C3=NNC(=O)C[C@H]3C)cc21 29484705 AUDQLHKFJOVPRG-JDNHERCYSA-N 285.347 2.167 0 1 CEAF Cc1ccc(-c2ccc(NC(=O)[C@@](C)(N)CO)cc2)cc1 35823480 OWNHPDUGBXJIBX-KRWDZBQOSA-N 284.359 2.310 0 1 CEAF COc1ccc(C2=C(N3CCCC3)COC2=O)cc1OC 66075934 MLFFUCAREWGSEJ-UHFFFAOYSA-N 289.331 2.068 0 1 CEAF COc1ccc2cccc([C@@H](CO)CNC(=O)CF)c2c1 64624597 UABQHOOBSITMAZ-GFCCVEGCSA-N 291.322 2.010 0 1 CEAF in-vitro CCC(=O)c1cccc(Nc2nc(N)nc3[nH]cnc23)c1 73239874 BVILTYTYHCGBMX-UHFFFAOYSA-N 282.307 2.271 0 1 CEAF CCOC(=O)/C=C\n1nnnc1-c1cccc(Cl)c1 40980918 AKPYWQKUWHQHLC-SREVYHEPSA-N 278.699 2.027 0 1 CEAF COc1ccc2nc(NC(=O)c3ccncc3)sc2n1 84672217 BETTUMPJORNNGK-UHFFFAOYSA-N 286.316 2.347 0 1 CEAF Nc1ncnc2[nH]c(-c3coc4cc(F)ccc34)nc12 587175792 WGAMTDALGXCTOH-UHFFFAOYSA-N 269.239 2.487 0 1 CEAF COC(=O)[C@@H]1C[C@@H]1c1ccc(-c2nc3ncncc3[nH]2)cc1 587783981 CCYPNQKCVUUPQB-VXGBXAGGSA-N 294.314 2.296 0 1 CEAF O=C(Cc1ccc2c(O)nc(O)nc2n1)c1ccc(F)cc1 587367938 BQCYBNDXEWWHRV-UHFFFAOYSA-N 299.261 2.001 0 1 CEAF COc1cc2c3c(c1)O[C@@](CN)(C(C)(C)C)[C@@H](C2)C3=O 587426934 BHXYEMCCCRXLJC-MEDUHNTESA-N 275.348 2.186 0 1 CEAF O=C1N[C@H](Cc2ccccc2)C(=O)[C@@H]1c1ccccc1 100039340 HLSZDDHQWVYLFZ-CABCVRRESA-N 265.312 2.080 0 1 CEAF COc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1 27559892 LDCRJXLYXZVDCM-UHFFFAOYSA-N 285.303 2.220 0 1 CEAF CCOP(=O)(OCC)[C@H]1CCCCOC1=O 1620536 NFCOPOOIZJQDFG-VIFPVBQESA-N 250.231 2.348 0 1 CEAF O=C(Nc1nnc(-c2ccncc2)o1)c1ccccc1 4107469 PWTMPPJXTISSCI-UHFFFAOYSA-N 266.260 2.384 0 3 CEAF CCC[C@H](O)[C@@H](O)C[C@@H]1OCc2c(OC)cccc21 2356608030 AKISWEDXENVJGK-YDHLFZDLSA-N 266.337 2.179 0 1 CEAF O=C1c2ccccc2C(=O)N1c1ccc(CO[N+](=O)[O-])cc1 72179129 UCGBYDOUJFRVEN-UHFFFAOYSA-N 298.254 2.196 0 1 CEAF Cc1ccc(OC[C@@H](O)CNC(C)(C)C)c(/C=C/CO)c1 40465695 RYLROWMVCUSYIK-NFAHFFEMSA-N 293.407 2.128 0 1 CEAF O=C1c2nccc3cc4c(c(c23)C12CCC(O)CC2)OCO4 238766310 VPSQJRQFPBPUPX-UHFFFAOYSA-N 297.310 2.333 0 1 CEAF CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)Cc1ccc(O)cc1)C2 238753009 DWZMBCWBOXICOZ-NHAGDIPZSA-N 275.348 2.103 0 1 CEAF O=C1Cc2ccc(O)cc2C=NCCc2cc(O)ccc21 299808539 PNWFFHDUJSJLLU-UHFFFAOYSA-N 281.311 2.498 0 1 CEAF N=c1[nH]cc2nc(-c3csc4ccc(O)cc34)nc-2[nH]1 587031176 BKGYEHOICBWDTK-UHFFFAOYSA-N 283.316 2.304 0 1 CEAF COc1ccc2c(c1)CC[C@@](N)(c1nc3cnccc3[nH]1)C2 587245949 BKFJSKYIQGNWJI-KRWDZBQOSA-N 294.358 2.309 0 1 CEAF COC(=O)CC[C@H](N)c1nc2cc(C)c(C)cc2[nH]1 587260451 WSSLQMGCCAIKLV-JTQLQIEISA-N 261.325 2.133 0 1 CEAF Cc1cnc2[nH]c(CSC(C)(C)C(=O)O)nc2c1 586959408 NCAXQLXIURUQSW-UHFFFAOYSA-N 265.338 2.363 0 1 CEAF CCc1cc(NCc2nc3ncccc3o2)c(=O)[nH]c1C 5847553 FUUHEGQXWZMINO-UHFFFAOYSA-N 284.319 2.394 0 1 CEAF Nc1[nH]nc2nnc(-c3ccco3)c(-c3ccco3)c12 13674781 JMJCUIIPOGHCCY-UHFFFAOYSA-N 267.248 2.455 0 1 CEAF COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\c1ccccn1 169348121 SKLGDOLOUGYSCJ-FOJNVQCSSA-N 284.359 2.121 0 1 CEAF COc1ccc(-n2ncc3c2CC[C@H](C(=O)O)C3)cc1 108247283 FXILQBCCRMCYRR-JTQLQIEISA-N 272.304 2.070 0 1 CEAF CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1 1635352 RYXJSAHVNPQLMV-UHFFFAOYSA-N 284.338 2.378 0 1 CEAF CC(C)(O)[C@@H]1C[C@]2(C)C(=C[C@H]1O)CCC[C@]2(C)O 2356326146 UQRWFXHGOXVIPI-GBOPCIDUSA-N 254.370 2.006 0 1 CEAF CN1C[C@@](C)(O)C=C2c3cccc4[nH]cc(c34)C[C@H]21 3823232 BGVUWLLRNRBDAY-ZBFHGGJFSA-N 254.333 2.172 0 1 CEAF endogenous,in-man Cc1c(C(=O)NC(C)C)oc2c1-c1n[nH]cc1CC2 3907796 BACWTNJCRHSDPN-UHFFFAOYSA-N 259.309 2.215 0 3 CEAF c1ccc2c(N3CCNCC3)nc(-c3ccoc3)nc2c1 4267207 JEMGFBZNNVJASS-UHFFFAOYSA-N 280.331 2.299 0 1 CEAF CCCCn1ncc2c(N)c(C(=O)OCC)c(C)nc21 26575586 QLLGVMHGZUCYKH-UHFFFAOYSA-N 276.340 2.299 0 1 CEAF O[C@@]12[C@H]3[C@H]4C[C@@H]5[C@@H]6[C@H]4[C@@H]1[C@H]6[C@H]([C@@H]35)N2Cc1ccc(F)cc1 101668985 ZNCNRWUMNFNHSO-LJJLULSFSA-N 283.346 2.086 0 1 CEAF CCc1nn(C)c2c1C(c1cccc(F)c1)=NCCN2 28105395 GOCYIVCCVHPHPH-UHFFFAOYSA-N 272.327 2.385 0 1 CEAF CC(C)(C)OC(=O)C1=C(O)C(=O)N(Cc2cccs2)C1 25969119 WRRAQRHPSLHUMO-UHFFFAOYSA-N 295.360 2.244 0 1 CEAF O=C(O)/C(O)=C/c1cc(CCc2ccccc2)ncn1 28649532 IWBXFLGLCFRIEP-ZROIWOOFSA-N 270.288 2.245 0 1 CEAF O=C1c2cccc3[nH]cc(c23)CCN1[C@H]1CN2CCC1CC2 96169949 WHVZPNITVJSAMC-INIZCTEOSA-N 295.386 2.260 0 1 CEAF Cc1ccc([C@@H](C)[C@@H](O)c2nc3cnnc(O)c3[nH]2)cc1 586890722 OQGDWZNMWFVTFP-NOZJJQNGSA-N 284.319 2.204 0 1 CEAF COC(=O)c1ccc2nc([C@](C)(O)C(C)C)[nH]c2c1OC 586885174 AIIXSVGSIBEHEJ-OAHLLOKOSA-N 292.335 2.222 0 1 CEAF COc1ccc2nc([C@@H](N)c3ccc(F)cc3F)[nH]c2n1 587152163 ZZTXDZLWJZLKII-LBPRGKRZSA-N 290.273 2.293 0 1 CEAF C[C@H](Cc1nc2cc(Br)ncc2[nH]1)N(C)C 587192629 XDVBMKVCBFPTTN-SSDOTTSWSA-N 283.173 2.213 0 1 CEAF N[C@@H](c1ccsc1)c1nc2cc3c(cc2[nH]1)OCO3 587025157 DZGWPUWVHOQPKM-LBPRGKRZSA-N 273.317 2.401 0 1 CEAF CC(C)[C@](C)(O)c1nc2ccc(C(=O)N(C)C)cc2[nH]1 586890587 RGVISHRSWPJZOD-HNNXBMFYSA-N 275.352 2.128 0 1 CEAF O=C(/C=C\c1nc2cncnc2[nH]1)Nc1ccccc1 587244106 LEJJOEGAGFMHFF-SREVYHEPSA-N 265.276 2.005 0 1 CEAF CC(C)CCC1(CC(C)(C)C)C(=O)NC(=O)NC1=O 169341536 WQSWODVQKRYPHP-UHFFFAOYSA-N 268.357 2.211 0 1 CEAF Nc1ncc([C@@H]2c3ccc(F)cc3C[C@@H]3CCCN32)cn1 963113613 VCANJZQDUNRTPM-DZGCQCFKSA-N 284.338 2.308 0 1 CEAF Cn1c2c(c3ccccc31)CC[C@H](CN1CCOCC1)C2=O 59283655 GZDQSISWPSTLEJ-CYBMUJFWSA-N 298.386 2.256 0 1 CEAF COc1cc2c(cc1OCC1CC1)CN1C(=O)OC[C@H]1C2 1772623567 HDBHFFLPALCSQI-CYBMUJFWSA-N 289.331 2.361 0 1 CEAF CNC(=N)SC/C(=C\c1ccc(OC)cc1)C(=O)OC 1772606787 MBNAPFVARDEUMY-DHZHZOJOSA-N 294.376 2.139 0 1 CEAF CC(C)=CC[C@@H](O)/C(C)=C/CCC1=CC(=O)O[C@H]1O 13321851 DVMHOADEMGTVLF-MEDDXHKCSA-N 266.337 2.232 0 1 CEAF OCCCOc1ccccc1-c1nc2ncccc2[nH]1 13827113 GTISORQHPBRGPY-UHFFFAOYSA-N 269.304 2.386 0 1 CEAF COC(=O)[C@H]1C[C@H]2CC[C@H]([C@H]1c1cccc(O)c1)N2C 169335590 VMTFESXXFMFKMW-BEAPCOKYSA-N 275.348 2.132 0 1 CEAF CC(C)(CCSCCC(=N)P(O)O)CC(=O)O 169730179 JHJALBBOFQWSOS-UHFFFAOYSA-N 281.314 2.274 0 1 CEAF CC(C)C(=O)N[C@@H]1CCCN1C(=O)C=Cc1ccccc1 1857623162 MHTFRPKYOLEGDG-HNNXBMFYSA-N 286.375 2.421 0 1 CEAF Cc1noc(C)c1-c1cc(O)cc(CN2CCOCC2)c1 1857753144 SODAOOIXXFPPAU-UHFFFAOYSA-N 288.347 2.496 0 1 CEAF CC(=O)O[C@@H]1C=CC(=O)O[C@@H]1C=Cc1ccccc1 2356472992 PKVIZAJGBQSDSX-ZIAGYGMSSA-N 258.273 2.113 0 1 CEAF O=C1C[C@H](c2ccccc2)[C@@H](C(=O)Nc2ccccc2F)N1 4928263 DGLHYLVWMNJVEM-WBMJQRKESA-N 298.317 2.437 0 3 CEAF O=c1ccc2c(-n3cnc(C(F)(F)F)c3)nccc2[nH]1 27552246 XEIZKIMTKMHBBB-UHFFFAOYSA-N 280.209 2.128 0 1 CEAF O=C(O)[C@]12N[C@@H](Cc3ccccc31)c1ccccc12 100659976 OQFHKXAWMIOICI-HOCLYGCPSA-N 251.285 2.215 0 1 CEAF C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@@H](C)[C@@]21C=C(CO)CC1 2356584862 VFSNSHDSAKLQJT-PFZXPDKNSA-N 250.338 2.293 0 1 CEAF CC(=O)O[C@H]1C[C@@]2(C)[C@@H](OC(C)=O)C[C@@H]1C2(C)C 31852538 NVCJQWDGDMQBEX-MNXVOIDGSA-N 254.326 2.306 0 1 CEAF C[C@@H]1C(=O)O[C@@H]2CC3=C[C@@H](O)C[C@H](C)[C@@]3(C)C[C@H]12 211792637 XZQRUWPDGTZJEB-OJJODTSFSA-N 250.338 2.291 0 1 CEAF C[C@@H](c1ccc(F)cc1)n1cc(O)c(=O)c(C(=O)O)c1 653895753 IKKZFXMQCAWYRU-QMMMGPOBSA-N 277.251 2.001 0 1 CEAF CC1(C)OC(=O)C[C@H]1c1nc2cc3c(cc2[nH]1)OCCO3 586912606 VVLGXOPMSMNHMR-QMMMGPOBSA-N 288.303 2.143 0 1 CEAF Cc1nccc2[nH]c([C@H](O)c3cccc(O)c3)nc12 586890691 LSWPBMPNXZAMKY-CYBMUJFWSA-N 255.277 2.054 0 1 CEAF COc1cncc2nc(-c3cccc(CN)c3)[nH]c12 587246405 IFTPXEGAZWLOJR-UHFFFAOYSA-N 254.293 2.092 0 1 CEAF COc1cc(F)c2c(c1)Cc1cc3c(O)nc(O)nc3nc1-2 587369988 SIUZQQNPTXRGDN-UHFFFAOYSA-N 299.261 2.155 0 1 CEAF COC(=O)CC[C@H](N)c1nc2cc(Cl)c(F)cc2[nH]1 587258692 BCYKTDSMFWXTKI-QMMMGPOBSA-N 285.706 2.308 0 1 CEAF C[C@@H](F)[C@H](N)c1nc2c(F)c(F)c(F)c(F)c2[nH]1 587123942 LOFWPLLBLISDCE-STMKRLAJSA-N 265.185 2.477 0 1 CEAF Nc1ncc(Cl)nc1-c1nc2cccc(F)c2[nH]1 587086032 CIDGTZCJAYQPDV-UHFFFAOYSA-N 263.663 2.395 0 1 CEAF 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298.386 2.017 0 1 CEAF COc1cccc(-c2ccc3nc(NC(C)=O)nn3c2)c1 84711103 UTRXSWPDHRWZRM-UHFFFAOYSA-N 282.303 2.363 0 1 CEAF COc1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O 143325213 XRULRZXSODUQHB-MHWZDGSBSA-N 269.300 2.007 0 1 CEAF C[C@@H]1O[C@H]1c1nc2c(Br)ccnc2[nH]1 586919147 VWMMVWIZNCPDRR-MHTLYPKNSA-N 254.087 2.180 0 1 CEAF CC(C)C[C@H](O)c1nc2ccc([C@@H](N)N=O)cc2[nH]1 586902108 YLEMCYBMPCXROS-RYUDHWBXSA-N 262.313 2.366 0 1 CEAF NC(=O)Nc1cccc(-c2nc3cnccc3[nH]2)c1 587242178 OOSDAJBGXGSJQE-UHFFFAOYSA-N 253.265 2.116 0 1 CEAF COc1c(C)cc(O)n1-c1n[nH]c(-c2ccccc2F)n1 587946848 XSHQHKUOBPGOFB-UHFFFAOYSA-N 288.282 2.424 0 1 CEAF O=C(O)c1cccc2c(-n3cncn3)c(C3CC3)[nH]c12 587637948 BODARGVVRGKMDP-UHFFFAOYSA-N 268.276 2.324 0 1 CEAF N[C@@H](N=O)c1ccc2nc([C@@H](O)c3cccc(O)c3)[nH]c2c1 586891027 MMOYIHBCUJVEED-KBPBESRZSA-N 298.302 2.074 0 1 CEAF COc1cc2c3c(c1)O[C@]1(CCN(C(C)C)C1)[C@@H](C2)C3=O 587435572 GOKJSPZUDWBPLV-GUYCJALGSA-N 287.359 2.296 0 1 CEAF C[C@H](F)[C@@H](N)c1nc2c(Br)ccnc2[nH]1 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Cc1cc(N2C(=O)[C@@H]3[C@@H]4CC[C@H](O4)[C@@H]3C2=O)ccc1Cl 101136453 OVMIORPNOMVMNH-ZDEQEGDKSA-N 291.734 2.315 0 1 CEAF COc1ccc(C(=O)O)nc1-c1csc(C)n1 26252447 XBVSAEKXGQRCLQ-UHFFFAOYSA-N 250.279 2.220 0 1 CEAF CC[C@H]1CN[C@@H](C(=O)O)c2[nH]c3ccc(OC)cc3c21 28948144 DCTRZVSCCZUQGX-RMLUDKJBSA-N 274.320 2.399 0 1 CEAF COc1cc(C=CC(=O)N2CCCCC2)cc2c1OCO2 2356478578 JJAUBODXTTWHQD-UHFFFAOYSA-N 289.331 2.450 0 1 CEAF O=C1C[C@@H]2[C@H](C=C[C@@H]3O[C@@H](c4ccccc4)CC(=O)[C@@H]32)O1 2356603899 OQUOFUKUVBXLGA-QVXJJGPISA-N 284.311 2.203 0 1 CEAF C[C@@H]1CC[C@@]2(C)O[C@@]1(C)[C@H](O)[C@@H]1[C@@H]2CC[C@@]1(C)O 2356687419 PIYWHRNORFKMHX-IKIFBEIWSA-N 254.370 2.102 0 1 CEAF Cc1ccc(CC2=CC(O)=C(CN3CCOCC3)N[CH]2)cc1 2356870908 QJTQKYSMAZJANF-UHFFFAOYSA-N 299.394 2.331 0 1 CEAF CC(=O)N[C@H](C(=O)NCc1ccc(C)cc1)c1ccco1 26993211 LJHCJYXGUCKAGN-HNNXBMFYSA-N 286.331 2.082 0 1 CEAF O=C(O)c1cccc2c1Nc1ccccc1N2C(=O)CO 39559873 NXXFSEZACTZCGP-UHFFFAOYSA-N 284.271 2.099 0 1 CEAF C[C@H](O)Cc1nc2cc(Br)c(F)cc2[nH]1 586888380 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61905926 UUQSUPWHLFIQKE-UHFFFAOYSA-N 287.344 2.373 0 3 CEAF CC1=C[C@H]2C(=O)c3cccc(O)c3C(=O)[C@H]2C(O)=C1O 111429123 FAYPFJLAVYDZDG-KCJUWKMLSA-N 272.256 2.291 0 1 CEAF O=C1CCC(c2ccc3[nH]c(-c4ccnnc4)cc3c2)=NN1 26731483 YURZQDXLEITNGH-UHFFFAOYSA-N 291.314 2.239 0 1 CEAF CC(=O)N[C@H]1c2cc(Cl)ccc2OC(C)(C)[C@H]1O 26640613 GJBWBLPMRQWGSZ-RYUDHWBXSA-N 269.728 2.049 0 1 CEAF COC(=O)c1cccc2oc(-c3ncccc3O)nc12 2356791137 GLBOXZLBVLPTJX-UHFFFAOYSA-N 270.244 2.382 0 1 CEAF CC1=C[C@H](CO)[C@H](C(C)C)C[C@H]1CC(=O)N1CCOCC1 2356851115 QEILMGGIJCOWAP-XHSDSOJGSA-N 295.423 2.082 0 1 CEAF CC1(C)CC(=O)C[C@H]2C(=O)C[C@@H]3C[C@]21C=C[C@@]3(C)O 2356856703 SCURMSPQPRGQHJ-PDUOOLKUSA-N 262.349 2.278 0 1 CEAF O=C(CNO)Cc1c[nH]c2cc(Br)ccc12 36159966 AAWJIJMPSSIGCQ-UHFFFAOYSA-N 283.125 2.021 0 1 CEAF O=C(O)[C@@H]1CCCc2ccccc2CCCCNC1=O 71295894 MQFAVUAJOMDLNE-CQSZACIVSA-N 275.348 2.163 0 1 CEAF CCCCN1CC(=O)N2CCc3ccc(F)cc3[C@H]2C1 45364301 GVOAUDVOHJXUJO-OAHLLOKOSA-N 276.355 2.367 0 1 CEAF S=C1N[C@H](/C=C/c2ccccc2)N2CCCCN12 96282422 QONLZBXYYTWJNS-XEHSLEBBSA-N 259.378 2.227 0 1 CEAF CCCOC(=O)NC1=NC[C@@H](c2ccccc2F)N1C 98083307 AXWXKLQGQGBCCC-LBPRGKRZSA-N 279.315 2.304 0 1 CEAF COc1ccc2c(=O)cc(/C=C/[S@@](C)=O)oc2c1OC 473124777 XAOWXGMTMXDMNH-ROUKRRSUSA-N 294.328 2.159 0 1 CEAF NC(=O)c1ccc2nc(/C=C/c3ccc(N)cc3)[nH]c2c1 587251428 GUNKIMMSSFZNQF-FPYGCLRLSA-N 278.315 2.414 0 1 CEAF C[C@H](O)c1ncc(-c2nc3ccc(CO)cc3[nH]2)s1 587021670 JZBICKCUOOMQKU-ZETCQYMHSA-N 275.333 2.232 0 1 CEAF COc1ccc(-c2ccc3c(O)nc(O)nc3n2)c(F)c1 587367956 CYVVXHCWZYVUBT-UHFFFAOYSA-N 287.250 2.251 0 1 CEAF Cc1ccnc2[nH]c(-c3cc(N)cc(C(=O)O)c3)nc12 587251605 JTIJPDBHFGPECS-UHFFFAOYSA-N 268.276 2.214 0 1 CEAF Nc1ncnc2[nH]c(C3(c4cccc(Cl)n4)CC3)nc12 587084404 LUTSFBMGOFKQPI-UHFFFAOYSA-N 286.726 2.063 0 1 CEAF O=C(O)Cc1ccc(Cc2nc3ccc(CO)cc3[nH]2)cc1 587962788 YXGBLUZGRYTHQM-UHFFFAOYSA-N 296.326 2.273 0 1 CEAF CCOC1CC2(C1)NC[C@H]1CC(=O)N(C)c3cccc2c31 963014867 ASBVFHYXCRBLJX-ZBFVHZJFSA-N 286.375 2.134 0 1 CEAF 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IKUWMGOXYQGWPC-QHSBEEBCSA-N 278.348 2.171 0 1 CEAF CCCCCCC1=NOC[C@]1(C)C(=O)N1CCOCC1 4216484 GSHMKPFEFKLUKA-HNNXBMFYSA-N 282.384 2.208 0 1 CEAF CCO/C(O)=C1/C(C)=Nc2ncnn2[C@H]1c1ccncc1 103542367 YWNGKSGQYKRMSW-KLDSGFLGSA-N 285.307 2.175 0 1 CEAF CC1(C)C=CC2=C[C@@H]3C(C(F)(F)F)=CC(=O)N[C@H]3C=C2N1 101430057 HCASPDUEXVYIFL-SKDRFNHKSA-N 296.292 2.352 0 1 CEAF CCCCCC=CC=CC(=O)NCC[S@@](C)=O 2356439266 KQIAFCUANTZSBR-QGZVFWFLSA-N 257.399 2.174 0 1 CEAF O=C1N[C@@H](c2ccccc2)[C@H](O)N1c1ccccc1 27710130 JZIBUCZDJLBVEM-KBPBESRZSA-N 254.289 2.276 0 1 CEAF CC=C1CN2C(=O)c3cc(OC)c(O)cc3NC[C@@]2(C)C1 2356696128 JDQGIZUBHZZTGE-MRXNPFEDSA-N 288.347 2.377 0 1 CEAF CN1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccc(O)cc1 2356768849 SNAVUESMLHTSHM-OAHLLOKOSA-N 296.326 2.028 0 1 CEAF Oc1ccc(Cn2cc(-c3cc(O)cc(O)c3)nn2)cc1 73138904 BBXUQSGEVLNMGW-UHFFFAOYSA-N 283.287 2.110 0 1 CEAF COc1ccc(C(=O)[C@@H]2CN=C3C=CC=CN3C2)cc1 43020167 RALBRSKRWZPGIX-CYBMUJFWSA-N 268.316 2.292 0 1 CEAF COc1cccc(C2(C)CN(c3cc(N)ccn3)C2)c1 40429899 PSAGNQSIEQQFKW-UHFFFAOYSA-N 269.348 2.450 0 1 CEAF CC(C)CC(=O)NC[C@H]1CC(c2ccc(O)c(F)c2)=NO1 43058983 OLNPLVNGNYQBLI-LLVKDONJSA-N 294.326 2.187 0 1 CEAF CC(=O)OCCCN1CCC2(CCCCC2)C1=O 96019360 VSSDVHCKJUIGFA-UHFFFAOYSA-N 253.342 2.122 0 3 CEAF COc1ccc(-c2cccc3c2CC(=O)[C@@H](N)CC3)cn1 473083687 PGFJGALATQKIAV-HNNXBMFYSA-N 282.343 2.142 0 1 CEAF FC(F)COc1cccc(-c2nc3ncncc3[nH]2)n1 587130814 WYFGCHZUJBXMSS-UHFFFAOYSA-N 277.234 2.059 0 1 CEAF Nc1cc2nc(C(C[C@@H]3CCCN3)=C(F)F)[nH]c2cc1N 587088894 ULKKRBRLRGLRKB-ZETCQYMHSA-N 293.321 2.477 0 1 CEAF NC(=O)c1ccc2nc(-c3cnc(Cl)s3)[nH]c2c1 587022899 DJRISTYNEFFNBI-UHFFFAOYSA-N 278.724 2.439 0 1 CEAF COc1cc2c3c(c1)O[C@]1(CN(C4CC4)C[C@H]1C)[C@@H](C2)C3=O 587438383 OVJYYUQMFKOXEU-RHXQLXPWSA-N 299.370 2.296 0 1 CEAF COC(=O)c1cccc2nc([C@](C)(O)C(C)C)[nH]c12 586890459 PKVHKKFXMJPXCS-CQSZACIVSA-N 262.309 2.213 0 1 CEAF OCCCNc1nccc(Nc2ccc(F)c(F)c2)n1 1772619298 MSSHAVRCQQLKPV-UHFFFAOYSA-N 280.278 2.293 0 1 CEAF CCNC(=S)NCCc1cccc2ncc(OC)cc12 1772618704 UMKANLZVEJDZEY-UHFFFAOYSA-N 289.404 2.270 0 1 CEAF CCCNC(=O)C1=C(C)C(=O)OC12CCC(C)CC2 5058744 QMNYSSOIXXPGRQ-UHFFFAOYSA-N 265.353 2.335 0 3 CEAF CNC(=S)N[C@H](C)[C@@H]1CCCc2cc(C)cnc21 169319391 UBOWHJAEJLIXMR-PWSUYJOCSA-N 263.410 2.292 0 1 CEAF Nc1ccc(C2=N/C(=C\c3cccc(N)c3)C(=O)O2)cc1 1617471 BMYBBEVYUGMUQA-ZROIWOOFSA-N 279.299 2.196 0 1 CEAF Cc1cccc(N2CCN(Cc3nc[nH]c3C)C2=O)c1 18501 WJZWQSHGJKMWIS-UHFFFAOYSA-N 270.336 2.469 0 1 CEAF CCCCOC(=O)C[S@@](=O)c1nc2cccnc2s1 1905638 BUXNKFNNJJTLOS-IBGZPJMESA-N 298.389 2.142 0 1 CEAF CCOC(=O)/C(=C\CC(=O)C(=O)O)Sc1ccccc1 4862195 KKYOAHVKRMFUCW-FMIVXFBMSA-N 294.328 2.270 0 1 CEAF NC(=O)C[C@]12N[C@](Cl)(Cc3ccccc31)c1ccccc12 27886082 BLBYLZAXZITXRG-DLBZAZTESA-N 298.773 2.357 0 1 CEAF C[C@@H](CCNC(=O)c1ccc(Cl)nc1)n1ccnc1 25989671 YRSPLLLDGFHGKM-JTQLQIEISA-N 278.743 2.313 0 1 CEAF CC1(C)C[C@@H]1C(=O)N/C(=C\c1ccccc1)C(=O)O 26024250 BHDGAQGNZUXLTP-HQQGHWSLSA-N 259.305 2.274 0 1 CEAF [O-][n+]1onc2cc(/C=C/c3ccc(O)cc3)ccc21 28648413 GQTXZNBJAVOWHY-OWOJBTEDSA-N 254.245 2.337 0 1 CEAF CO[C@@]1(CN2CCCCC2)COc2ccccc2O1 29476379 ZIAUHHNPLPFGKQ-OAHLLOKOSA-N 263.337 2.286 0 1 CEAF COC(=O)C(C)=CCOc1ccc(CCCO)cc1 2356646319 XOXPBZLYTXFSDJ-UHFFFAOYSA-N 264.321 2.110 0 1 CEAF C[C@@]12C[C@@H](C[C@@H]3C(=O)O[C@@H](c4ccoc4)C[C@@H]31)OC2=O 196580829 SYSPOSPAEMUKKD-DXHVMGJMSA-N 276.288 2.226 0 1 CEAF Cc1cc(=O)c2cc3c(cc2o1)O[C@@H](C(C)(C)O)C3 238779693 OFECPTGTEKSUPH-CQSZACIVSA-N 260.289 2.176 0 1 CEAF O=C1[C@H]2CN(Cc3ccco3)C[C@@H]2CN1c1ccsc1 299823934 DAABTUWJQYZITM-RISCZKNCSA-N 288.372 2.436 0 1 CEAF CCCCc1ccc(-n2cc(O)c(=O)cc2CO)cc1 299864619 MQTSNYKWIBMWNM-UHFFFAOYSA-N 273.332 2.378 0 1 CEAF Oc1nc2cc3nc(-c4cnc(Cl)nc4)[nH]c3cc2[nH]1 587084957 LJWHWAFIJYKMBP-UHFFFAOYSA-N 286.682 2.255 0 1 CEAF Oc1nc(O)c2nc(CCc3ccccc3Cl)[nH]c2n1 587059121 NUIDKHUPPJSGEZ-UHFFFAOYSA-N 290.710 2.203 0 1 CEAF COc1ccc2nc([C@H](O)C3CCOCC3)[nH]c2c1 586914218 XDYCMDOASAFVFP-CYBMUJFWSA-N 262.309 2.032 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(c1cc[nH]c(=N)c1)[C@@H](C2)C3=O 587434139 RMLYURDSQPNURA-SJCJKPOMSA-N 296.326 2.166 0 1 CEAF CCN1CCC[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)C1 587396463 SNQGWVUGLNMUMU-MRXNPFEDSA-N 274.364 2.397 0 1 CEAF Nc1ncnc2[nH]c([C@@H]3C[C@]34CCc3ccccc34)nc12 586887277 HTKHUSVKIJUEBZ-ZBEGNZNMSA-N 277.331 2.307 0 1 CEAF CC(=O)c1ccc2nc(-c3nc(Cl)cnc3N)[nH]c2c1 587086277 DOXLAAUIPXGURR-UHFFFAOYSA-N 287.710 2.458 0 1 CEAF O=C(O)Cc1ccc2c(c1)OCc1ccsc1C2=O 169322600 JWTRWJBSVBBWST-UHFFFAOYSA-N 274.297 2.499 0 1 CEAF C=CC(=O)N(CC(=O)O)c1nc(-c2ccccc2)cs1 1857615650 UZKULNUBKWARRS-UHFFFAOYSA-N 288.328 2.414 0 1 CEAF COC(=O)/C(=C/O[C@H]1C=C(C)C(=O)O1)c1ccccc1 1857754472 WJDWZYXKJSRBOC-CNELAYHGSA-N 274.272 2.046 0 1 CEAF C[C@@H](O)c1ccncc1-c1cnc2c(c1)CCCN2C(N)=O 1772574828 ZSGAJNOIMVYURT-SNVBAGLBSA-N 298.346 2.028 0 1 CEAF CCN1CC(C(=O)OC)=Cc2cc(F)c(F)cc21 1772644165 YUKAPOJCZIGQRO-UHFFFAOYSA-N 253.248 2.361 0 1 CEAF CC(=O)SC[C@H](CCc1ccccc1)P(=O)(O)O 1772639613 RWVIXGLOYRSVSU-LBPRGKRZSA-N 288.305 2.445 0 1 CEAF O=C(NCc1ccc(F)cc1)OCCCc1c[nH]cn1 13747081 VYLKLJZMIJRQBL-UHFFFAOYSA-N 277.299 2.408 0 1 CEAF C[C@H]1[C@@H]2[C@@H]3[C@@H]4C[C@@]1(O)OC(=O)[C@]42CCCC3(C)C 169308172 BQVILKQNUQFZRE-CQQZSXHASA-N 250.338 2.330 0 1 CEAF O=C(c1ccccc1)c1ccc2[nH]c(C(=O)O)cc(=O)c2c1 169314515 CKGJUINHBYIJLT-UHFFFAOYSA-N 293.278 2.457 0 1 CEAF CN1CC[C@@H](C(=O)c2cncc(-c3cccc(O)c3)c2)C1=O 205754280 BNINGMUVJUWNSV-HNNXBMFYSA-N 296.326 2.115 0 1 CEAF CN(C)c1ccnc2c1-c1nccc3ccnc(c13)C2=O 27106379 BLYPRRAUYLWDOD-UHFFFAOYSA-N 276.299 2.302 0 1 CEAF CC(C)(C)NC(=O)Nc1ccnc(-c2cccnc2)n1 27900348 IWQBWEIOIXMZPK-UHFFFAOYSA-N 271.324 2.459 0 1 CEAF CC(C)(C)NC[C@H](O)COc1ccc(-c2ncc[nH]2)cc1 28101243 HBYIEJQLZYCNSI-ZDUSSCGKSA-N 289.379 2.205 0 1 CEAF CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2CC=C[C@H]3[C@H]1C5 105438571 JNJFKTKRRMLCEB-IFOZYUSPSA-N 269.344 2.227 0 1 CEAF in-vitro COc1ccc2c(c1)C(=O)[C@@H](c1cccnc1)CO2 103231171 AOBBNRRTJZUIJZ-CYBMUJFWSA-N 255.273 2.449 0 1 CEAF N=C(N)c1cccc(Cn2ccc3cc(C(=N)N)ccc32)c1 26746130 BVRKNAFHDTVNOI-UHFFFAOYSA-N 291.358 2.258 0 1 CEAF Cc1cnc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](CC4)[C@@H]3C2=O)s1 64475236 FTVZWBZOQAXNAV-VLEAKVRGSA-N 274.345 2.153 0 1 CEAF COc1ccccc1[C@H](O)[C@@H](O)Cc1ccccc1 2356606004 ZBOLOTNDIOODIO-HOCLYGCPSA-N 258.317 2.332 0 1 CEAF COc1nc2ccc3c(c2o1)[C@@H](CCNC(C)=O)CC3 43178903 HYWXBNWGKSZHFA-LLVKDONJSA-N 274.320 2.392 0 1 CEAF CC[C@H](C)c1nc2nc(N3CCCC3)ccc2[nH]c1=O 82231440 YBGXEIBFPJZFDC-JTQLQIEISA-N 272.352 2.432 0 1 CEAF CCNC[C@H]1[C@@H]2C=C[C@@H]3[C@H]1N3[C@H]2[C@H](C)c1ccc(C=O)cc1 85547896 MAWRNOVAKMSKSA-RNZSJQFESA-N 296.414 2.449 0 1 CEAF biogenic,in-vitro Nc1nc(N)c2c(ccc3c2ncn3Cc2ccccc2)n1 45192005 AGRYMOXRDCJXSA-UHFFFAOYSA-N 290.330 2.192 0 1 CEAF COC[C@H]1N(C(=O)Nc2ccccc2)C2CCC1(O)CC2 299850169 AYSUPJBCDJNQEC-NPCAHTBFSA-N 290.363 2.223 0 1 CEAF CC[C@H]1N(Cc2cccnc2)CCC[C@]12CCC(=O)N2C 299843518 SUJYFDCOHZRITD-WBVHZDCISA-N 287.407 2.447 0 1 CEAF C[C@@H](C(=O)Nc1cccc(Cl)c1)N1C(=O)C[C@@H](C)C1=O 653840680 HMHBAUOPUSSAQU-BDAKNGLRSA-N 294.738 2.062 0 1 CEAF COc1ccc([C@H](O)[C@@H](C)c2nc3cc(=N)[nH]cc3[nH]2)cc1 587938175 UHCOEKOOOJJLJH-RFAUZJTJSA-N 298.346 2.216 0 1 CEAF N=c1[nH]ccc2nc(-c3ncccc3C(F)(F)F)[nH]c12 587108364 KABWRWNZAFIWHR-UHFFFAOYSA-N 279.225 2.451 0 1 CEAF COC(=O)[C@H](C)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443306 NZHKEXIBQRAJIA-VCAYMJSRSA-N 290.315 2.010 0 1 CEAF COc1cc2c3c(c1)O[C@](C)(c1ccnc(O)c1)[C@@H](C2)C3=O 587437202 XMUSKMHPBQXVKO-YVEFUNNKSA-N 297.310 2.459 0 1 CEAF CCOC(=O)c1cc(OC)c(-c2ccccc2)nn1 14976821 LVBBCKIRTZQFJP-UHFFFAOYSA-N 258.277 2.329 0 1 CEAF COc1ccc2oc(C=C[S@@](C)=O)cc(=O)c2c1 2356336846 OGHRWNHXJDCWDO-GOSISDBHSA-N 264.302 2.151 0 1 CEAF COc1cccc2cc(-c3nc(C)no3)c(=O)oc12 6816773 LONLPWHEIFJRRL-UHFFFAOYSA-N 258.233 2.160 0 1 CEAF OCCCc1cn(-c2ccnc3cc(Cl)ccc23)nn1 103269360 JUWHZIYCVDNAMO-UHFFFAOYSA-N 288.738 2.394 0 1 CEAF O=C1c2cc(F)ccc2N[C@H]2[C@H](O)c3ccccc3N12 103281566 SVBJWSFHJQLJAG-ZIAGYGMSSA-N 270.263 2.271 0 1 CEAF CN1[C@@H]2CC[C@@H]1CN(c1ccc(Cl)nc1)CC2 100025327 RTLHHQFUQCXIMP-ZYHUDNBSSA-N 251.761 2.408 0 1 CEAF COC(=O)c1cccc(-n2sc3ncccc3c2=O)c1 26829473 QYNKXQWEJBQQGM-UHFFFAOYSA-N 286.312 2.234 0 1 CEAF COc1cc(CCCOC(C)=O)cc(OC)c1OC 38352068 WWXLIDISDPJJIH-UHFFFAOYSA-N 268.309 2.208 0 1 CEAF COc1cc2c3c(c1)[C@H](O)c1ccccc1[C@@H]3NCC2 73165537 JDANGUZHAQZTQA-DLBZAZTESA-N 267.328 2.325 0 1 CEAF O=C(CCCCO)OCCc1c[nH]c2ccccc12 49052492 BFTWGRUJKFQXOW-UHFFFAOYSA-N 261.321 2.416 0 1 CEAF CCc1cc2c(C(=O)OC)cccc2c2c1C(=O)NC2=O 45288022 VFKLQAUIBCCMKQ-UHFFFAOYSA-N 283.283 2.072 0 1 CEAF COP(=O)(OC)OCCOc1ccc(C=O)cc1 45262046 AOTAHPYQHUMWDK-UHFFFAOYSA-N 274.209 2.295 0 1 CEAF CCCCOC(=O)[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(=O)OCCCC 141768080 PYJMIPFOSSSQPP-MQYQWHSLSA-N 298.379 2.467 0 1 CEAF Nc1ncc(Cl)nc1CN=c1[nH]c2ccccc2s1 473154758 LIUSXHGQBHXUAR-UHFFFAOYSA-N 291.767 2.356 0 1 CEAF O=S(=O)(CCC(F)=C(F)F)c1nccs1 299855039 AWKACRWFQMKADS-UHFFFAOYSA-N 257.258 2.385 0 1 CEAF COc1ccc2c(=O)cc(/C=C/[S@](C)=O)oc2c1OC 473124778 XAOWXGMTMXDMNH-YJJPMGAVSA-N 294.328 2.159 0 1 CEAF CC[C@H](Oc1ccccc1F)c1nc2c[nH]c(=N)[nH]c-2n1 587155940 OWDQDQJCRXXISX-JTQLQIEISA-N 287.298 2.386 0 1 CEAF O=C1C[C@@H]2c3c(nc4cccc5c4c3CC5)C[C@H]2CN1 587211816 LKKHXOWBYZEOSZ-JQWIXIFHSA-N 264.328 2.109 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)CC1(CC(C)(C(=O)O)C1)O2 587402921 BCDBRZYANHANSN-UHFFFAOYSA-N 275.304 2.166 0 1 CEAF CC(C)(SCC(=O)O)c1nc2cnccc2[nH]1 586960669 YGOVKMSLKQFYET-UHFFFAOYSA-N 251.311 2.011 0 1 CEAF COc1cc2c3c(c1)O[C@H](C[C@@H]1CCOC1)[C@@H](C2)C3=O 587454219 RTGZKODOCHVXKA-ZWKOPEQDSA-N 274.316 2.238 0 1 CEAF COc1cc2c3c(c1)O[C@@]1(C[C@H]4C[C@@H]1CC4=O)[C@@H](C2)C3=O 587446958 IYJNCNMVNHOCGC-WTHXXZKASA-N 284.311 2.180 0 1 CEAF O=C(/C=C\c1nc2ccnc(O)c2[nH]1)Nc1ccc(F)cc1 587167376 RWTDPWLXXDRDOV-WAYWQWQTSA-N 298.277 2.455 0 1 CEAF Nc1cc(-c2nc3cccc(O)c3[nH]2)ccc1CC(=O)O 587248956 CNCIQTOUFSCWPM-UHFFFAOYSA-N 283.287 2.145 0 1 CEAF CNC(=O)[C@H]1C[C@@H]1c1nc2cc(Cl)c(Cl)nc2[nH]1 587235869 RDFZCBOBSSJMMG-WHFBIAKZSA-N 285.134 2.114 0 1 CEAF N=c1cc2nc([C@@](F)(Cl)C(F)(F)F)[nH]c2c[nH]1 587089446 DGDIBXMHQHQTIR-ZETCQYMHSA-N 268.601 2.294 0 1 CEAF O=C(O)[C@H]1CCc2nn(Cc3ccccc3)cc2C1 169339694 XRQLUZCKZNMEKM-LBPRGKRZSA-N 256.305 2.121 0 1 CEAF CCc1ccc2c(c1)cc1n2CC[C@H]1N(O)C(N)=O 13760625 PYGZFJMMSNFLMZ-GFCCVEGCSA-N 259.309 2.418 0 1 CEAF NC(=O)c1[nH]cnc1-c1cccc(C(=O)c2ccccc2)c1 14960916 RAFAQJWJVYDDOB-UHFFFAOYSA-N 291.310 2.407 0 1 CEAF O=C(O)c1ccc(O)c(NC(=O)C2CCCCC2)c1O 169325333 UYPFTLCVLKGEBH-UHFFFAOYSA-N 279.292 2.315 0 1 CEAF CN1CC[C@]23CC(=O)CC[C@@]2(Cc2ccc(O)cc23)C1 169370980 WUCQEQZEZVRUJS-IAGOWNOFSA-N 271.360 2.261 0 1 CEAF C=C(NOc1cc(N)cc([N+](=O)[O-])c1)c1cccnc1 2549471 RUXGMXPCWXYRQW-UHFFFAOYSA-N 272.264 2.126 0 1 CEAF Cc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@@H]3C2=O)cc1 101041936 XFTXGTMZGBLHQG-RFHZTLPTSA-N 253.301 2.307 0 1 CEAF CCCCNC(=O)[C@@H]1CCc2cc(O)c(OC)cc2O1 28465151 MZDYSOHEEMZFOH-LBPRGKRZSA-N 279.336 2.011 0 1 CEAF CCC(CC)OC(=O)c1ccccc1NCC1=NCCN1 26732636 VUZRSWNQYOEPCY-UHFFFAOYSA-N 289.379 2.446 0 1 CEAF CC1=CCC(=O)[C@]23CC[C@@H]4N(C)CCC[C@]42C(=O)C[C@@H]13 2356616271 UULHZQYEEKIMDO-WRFANHODSA-N 273.376 2.355 0 1 CEAF CN(C)CC[C@H]1CN(C)C(=O)c2cnc3ccccc3c2O1 26281919 VNMJGULTLFMPFC-LBPRGKRZSA-N 299.374 2.020 0 1 CEAF Cc1cnc(Nc2cccnc2)c(-c2nc(C)nc(N)n2)c1 113241092 PIKPJBNKQLHAHN-UHFFFAOYSA-N 293.334 2.271 0 1 CEAF CCN1CCC[C@H](c2nc3ccc(C)cc3c(=O)[nH]2)C1 71983739 YGSCQNPWPSETTG-LBPRGKRZSA-N 271.364 2.431 0 1 CEAF COc1cccc([C@@H]2C[C@H](CO)[C@H]3CCCCN3C2)n1 32297643 PLGJKFRJCOWWMU-UMVBOHGHSA-N 276.380 2.041 0 1 CEAF C[C@H](NC1CCCC1)c1nc2c(C(N)=O)cccc2[nH]1 40933312 RQKPNSJVJWVWRA-VIFPVBQESA-N 272.352 2.255 0 1 CEAF COC1=Nc2c(OC)c(OC)cc3ccnc(c23)C1=O 238787280 KOKSQNCCJRKXHL-UHFFFAOYSA-N 272.260 2.125 0 1 CEAF CCc1cc(CC)c2ccc(=O)n(CCN(C)C)c2n1 143622990 MWACFQYAZITUIV-UHFFFAOYSA-N 273.380 2.083 0 1 CEAF O=C(NCC1CC1)Nc1cc2[nH]nc(C3CC3)c2cn1 261137330 MJNKQEHKRWWYCE-UHFFFAOYSA-N 271.324 2.367 0 1 CEAF CC(C)=C1C[C@@]23O[C@]1(O)C[C@](C)(O)[C@@H]2CC[C@@H]3C 473136150 YDGQINXGLKZUCS-MFGQWXODSA-N 252.354 2.371 0 1 CEAF N=c1[nH]ccc2nc(-c3cc(F)cc(F)c3O)[nH]c12 587134024 IGIZJLCZSJHOMZ-UHFFFAOYSA-N 262.219 2.021 0 1 CEAF CC(=O)c1ccc2nc([C@H](O)C3CCOCC3)[nH]c2c1 586913181 JEDJTEXXARYLSI-CQSZACIVSA-N 274.320 2.226 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1nccnc1C)O2 587393102 CAAJLXIDTWUWGC-ZDUSSCGKSA-N 269.304 2.382 0 1 CEAF CO[C@H](c1ccccc1)c1ccc2c(O)nc(O)nc2n1 587556176 UGDJFENNPCEPBV-GFCCVEGCSA-N 283.287 2.172 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnc(C)cn1)O2 587393970 OUICDMPLJZIKKO-AWEZNQCLSA-N 269.304 2.382 0 1 CEAF CS(=O)(=O)[C@H]1CCc2c(nc3cccc4c3c2CC4)C1 587216473 BUDIZMUPZRLGFZ-NSHDSACASA-N 287.384 2.235 0 1 CEAF CCOC(=O)/C=C(\Nc1ccccc1OC)C(=O)OCC 957688439 LFWZFJVUKSGPMV-BENRWUELSA-N 293.319 2.117 0 1 CEAF N[C@@H](N=O)c1ccc(-n2cnc3ccccc32)nc1 957986628 UENKGXGAUQVHIJ-ZDUSSCGKSA-N 253.265 2.144 0 1 CEAF COc1ccc([C@@H]2NCCc3nc4ccccn4c32)c(N)c1 962985484 PDFIUJVQAQXTHI-INIZCTEOSA-N 294.358 2.160 0 1 CEAF NCc1ccc(S(=O)(=O)c2ccccc2)s1 1857552020 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COc1cc(C[C@H](C)[C@H](C)CO)cc2c1OCO2 198857214 HHOFOJYPJFTSKC-VHSXEESVSA-N 252.310 2.231 0 1 CEAF Cc1cc(=O)n(C(=O)[C@@H]2CCc3ccccc3C2)o1 98085328 VGZLMFVZOILZQW-CYBMUJFWSA-N 257.289 2.195 0 1 CEAF Oc1nc(-c2nc3c(Cl)ccnc3[nH]2)cs1 587017078 HTXBCHLFMSVTNR-UHFFFAOYSA-N 252.686 2.440 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)([C@@H]1CCOC1)[C@@H](C2)C3=O 587453978 QOGAXBMTDCIRDT-XAGWURHQSA-N 274.316 2.238 0 1 CEAF COc1ccc2nc([C@H](N)Cc3cscn3)[nH]c2c1 587029014 DNPRNFOEDMVSJG-SNVBAGLBSA-N 274.349 2.271 0 1 CEAF COc1cc(OC)c2[nH]c(C[S@@](=O)CC3CC3)nc2c1 586957998 CFKHUWKFFCFONK-FQEVSTJZSA-N 294.376 2.239 0 1 CEAF OC1(c2nc3cc(Cl)c(F)c(F)c3[nH]2)CCOCC1 586913869 RMEDZGDFJAONRL-UHFFFAOYSA-N 288.681 2.493 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)CC1(O2)[C@H]2CC3C[C@H]1CN(C3)C2 587394828 KETRKKACJASSOZ-MWDZPIOTSA-N 298.386 2.253 0 1 CEAF CC(=O)NC[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587509442 CVPUQIPHTYSMHF-LBPRGKRZSA-N 273.332 2.035 0 1 CEAF Oc1cccc([C@H](O)c2nc3cc4c(cc3[nH]2)OCO4)c1 586887890 AJLYUBZQSOJSJU-AWEZNQCLSA-N 284.271 2.079 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@@H]1CCCCO1)O2 587412337 NHPFDEBHCIJDRO-KBPBESRZSA-N 261.321 2.480 0 1 CEAF CCOc1cc(F)ccc1-c1ccn2ncnc2n1 1857637277 PUMFVOXTWAYKBE-UHFFFAOYSA-N 258.256 2.329 0 1 CEAF COc1ccc2ccc(=O)oc2c1C/C=C(\C)CO 13372816 NYBDJZVNEBTWCZ-XCVCLJGOSA-N 260.289 2.283 0 1 CEAF NC(=O)c1cccc2[nH]c(-c3cccc(O)c3)nc12 13834545 AYXVDURPJMYTRN-UHFFFAOYSA-N 253.261 2.034 0 1 CEAF CC1(C)[C@H]2CC[C@]1(C)[C@@H](OC(=O)CN1CCOCC1)C2 19707366 LQXMRKDNXMYCPC-HEHGZKQESA-N 281.396 2.077 0 1 CEAF COc1ccnc2c1-c1nccc3c(OC)cnc(c13)C2=O 3816604 MAOQMONYODZXHW-UHFFFAOYSA-N 293.282 2.253 0 1 CEAF CCN1CCC(=O)N(c2ccccc2F)C1=S 22642 CPCLRQUISXBGBJ-UHFFFAOYSA-N 252.314 2.169 0 1 CEAF COc1ccc2c(c1)C(=O)C[C@H]1c3cnccc3C(=O)N21 1860840 NBVHOYBOLOXEDH-AWEZNQCLSA-N 280.283 2.378 0 1 CEAF C[C@H]1CC[C@@H](C)N1C(=O)[C@@]1(c2ccccc2)C[C@@H]1CN 26964171 CIUDGXXHIKDWQV-IARIHHJXSA-N 272.392 2.302 0 1 CEAF CN(C)CCCCC/C=C(\NC(=O)[C@H]1CC1(C)C)C(=O)O 26020597 BGXIRXLITVYMAR-FNWMBBJUSA-N 296.411 2.239 0 1 CEAF Cc1ccc(Cc2ncn3c(S)ncnc23)cc1 27103972 VZAMVQWLVUCSDW-UHFFFAOYSA-N 256.334 2.312 0 1 CEAF CC1(C)CC[C@@H](O)[C@@]2(C)[C@H]1CC=C1C(=O)OC[C@@H]12 35976580 CARRQZUFRIOSMY-UUIJZJDISA-N 250.338 2.293 0 1 CEAF COCCN1CCC(CNc2ccc3cn[nH]c3c2)CC1 20917208 MPHUILYPKCHTDQ-UHFFFAOYSA-N 288.395 2.333 0 1 CEAF CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1O 28264880 VUYZAOCZFHLOER-UHFFFAOYSA-N 272.352 2.062 0 1 CEAF CN(C)CC[C@@H]1CN(C)C(=O)c2cnc3ccccc3c2O1 26281913 VNMJGULTLFMPFC-GFCCVEGCSA-N 299.374 2.020 0 1 CEAF CCN(CC)C(=O)c1c(C(=O)O)ccc2c1C(=O)CCC2 40937665 YFTNOHMTIQGMDF-UHFFFAOYSA-N 289.331 2.386 0 1 CEAF O=C(O)CCCCCCCCCC(C(=O)O)C(=O)O 222860491 SLVPNHYWPKINDI-UHFFFAOYSA-N 274.313 2.367 0 1 CEAF C[C@H]1C[C@@H]1C(=O)N1CCC(Oc2cccnc2)CC1 199406912 QAFJXNMEFSBYEP-FZMZJTMJSA-N 260.337 2.107 0 3 CEAF COc1ccc([C@H]2NNCc3nc4ccccc4n32)cc1 84712046 XIXFEQFYSLNLAQ-INIZCTEOSA-N 280.331 2.200 0 1 CEAF CCC[C@@H](C)Nc1nc(N2CCN(C)CC2)ncc1C 82201893 KHWHDKQVXWUAGP-CYBMUJFWSA-N 277.416 2.137 0 1 CEAF N[C@@H](Cc1ccccc1)[C@H](O)CNCC1CCCCC1 98208872 ZXSVBSSNAIRCGF-DLBZAZTESA-N 276.424 2.087 0 1 CEAF in-vitro CCN(/C=C1\CCn2c1nc(=O)c1ccccc12)CC 653859683 PMUHVRZYTKJUAN-VAWYXSNFSA-N 269.348 2.483 0 1 CEAF Cc1cc2nc(/C=C/S(C)(=O)=O)[nH]c2cc1C 586924428 AESCPZRLFQLXID-SNAWJCMRSA-N 250.323 2.195 0 1 CEAF COc1ncc(F)cc1-c1nc2nccc(C)c2[nH]1 587175339 BMBKQSCUPKNKFC-UHFFFAOYSA-N 258.256 2.476 0 1 CEAF O=C(O)C[C@@H](O)Cc1nc2cc(Cl)c(Cl)cc2[nH]1 586893787 ZSUDUMPZESSUMB-YFKPBYRVSA-N 289.118 2.248 0 1 CEAF N=C(N)c1ccc2nc(CCc3cccc(O)c3)[nH]c2c1 586896054 HZGFYJJAJUUTHQ-UHFFFAOYSA-N 280.331 2.338 0 1 CEAF COc1cc2c3c(c1)O[C@@]1(CN(C4CC4)C[C@@H]1C)[C@@H](C2)C3=O 587438380 OVJYYUQMFKOXEU-MWJQBAMBSA-N 299.370 2.296 0 1 CEAF CCCc1c(O)ccc2c1O[C@@]1(CCNC[C@@H]1F)CC2=O 587472471 RGGRVJPKXLNDME-HOCLYGCPSA-N 293.338 2.380 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cncn1C)O2 587389043 DWFFIETXWZRVHU-HNNXBMFYSA-N 271.320 2.191 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)Nc2ccccc21 587402194 VRYUXGSLMUSDJI-KRWDZBQOSA-N 294.310 2.390 0 1 CEAF Cc1ccc2scc(N3CCN(C)CC3)c(=O)c2c1 5202402 OBRWAYIPVSRZFT-UHFFFAOYSA-N 274.389 2.322 0 1 CEAF COC(=O)[C@@H](c1ccccc1F)[C@@H]1CCCCN1 13747217 XFYGTQCTCRGJSN-STQMWFEESA-N 251.301 2.224 0 1 CEAF Nc1nc2[nH]cc(CNc3cccc(Cl)c3)c2c(=O)[nH]1 13863053 QJDFEWNHUYJNFS-UHFFFAOYSA-N 289.726 2.099 0 1 CEAF COc1cc(C[C@]2(C)SC(=O)[C@H](C)C2=O)cc(OC)c1 169719192 WEJLYUCXWKKWJA-PSLIRLAXSA-N 294.372 2.484 0 1 CEAF COC1CCC(c2nc3c(C(N)=O)cccc3[nH]2)CC1 26328 GULVCWKZIMPDNV-UHFFFAOYSA-N 273.336 2.334 0 1 CEAF CCCNC(=O)[C@](C)(Cl)C(=O)c1ccccc1O 1618862 YHTCXJBBBYKKDF-CYBMUJFWSA-N 269.728 2.099 0 1 CEAF CN(C)[C@@H]1CCCC[C@H]1N(C)C(=O)c1ccc(O)cc1 27618322 AEXXPSTYDJTKJQ-HUUCEWRRSA-N 276.380 2.337 0 1 CEAF CCCOc1cc(C(C)=O)ccc1NS(C)(=O)=O 103275881 ULQLUOALCBEKAC-UHFFFAOYSA-N 271.338 2.050 0 1 CEAF O=C(O)CC[C@H]1CSC(c2ccccc2O)=N1 26014393 MJQQTANRQAKZEZ-QMMMGPOBSA-N 251.307 2.119 0 1 CEAF C[C@H]1CCC/C=C\[C@@H]2CC(=O)C[C@H]2[C@H](O)/C=C/C(=O)O1 29224552 IKUWMGOXYQGWPC-XMQDBXQUSA-N 278.348 2.171 0 1 CEAF O=C(CC[C@@H]1C(=O)C2CCN1CC2)c1ccccc1 26379436 KPRGCRKRIZVZEP-CQSZACIVSA-N 257.333 2.313 0 1 CEAF CC(C)(O)[C@@]12CC[C@](C)(O)[C@H]3CC[C@](C)(O1)[C@H]3C2 2356641246 JVGWZOWLUZFMHN-SIGLWIIPSA-N 254.370 2.246 0 1 CEAF CC(=O)N1[C@H](COc2ccc(Cl)nc2)C[C@H]2C[C@H]21 1911576774 KVSGRPLSTJUIMQ-JBLDHEPKSA-N 266.728 2.123 0 1 CEAF Cc1ccccc1-c1cccc(C[S@](=O)CC(N)=O)c1 38277223 HWYAPJAIKCNSOW-HXUWFJFHSA-N 287.384 2.396 0 1 CEAF Cn1cnc(-c2ccccc2)c1CNc1ccnc(N)n1 40378965 AEWSMFZMWDEESK-UHFFFAOYSA-N 280.335 2.071 0 1 CEAF O=C(Cc1ccc(O)cc1)OCCc1ccc(O)cc1 141367608 NOVMMJPPPKMRRL-UHFFFAOYSA-N 272.300 2.426 0 1 CEAF Cc1cnc2nc(C)c(C(=O)NCc3ccccc3)n2c1 299839439 RROPPSPGYGPRGG-UHFFFAOYSA-N 280.331 2.276 0 1 CEAF COn1c(-c2cccs2)cc2cc3c(cc21)C(=O)NC3=O 653852956 VPNGMGUYRWCUJI-UHFFFAOYSA-N 298.323 2.312 0 1 CEAF Cc1c(Cl)ccc2nc(C3[C@H](C(=O)O)[C@H]3C(=O)O)[nH]c12 587970673 MHZRPFBZAMOJGD-IUCAKERBSA-N 294.694 2.024 0 1 CEAF COC(=O)C[C@H](C)Cc1nc2cc3c(cc2[nH]1)OCO3 587786868 RZURJFGOESTAMP-MRVPVSSYSA-N 276.292 2.033 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)C[C@@H]1CCCC[C@H]1C3 587562307 WALNMFSEDYVHHD-IUCAKERBSA-N 271.320 2.341 0 1 CEAF Cc1ccnc2[nH]c(C(C)(C)SCC(=O)O)nc12 586959859 RPSVVCUXHLOXGD-UHFFFAOYSA-N 265.338 2.319 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ncccn1)O2 587393094 BQSSJZMQVVULDK-OAHLLOKOSA-N 269.304 2.248 0 1 CEAF Cc1cc2[nH]c([C@@H](O)C3CCOCC3)nc2c(C)n1 586915561 FZUUKPLRHQRJAA-ZDUSSCGKSA-N 261.325 2.035 0 1 CEAF Nc1ccc(F)c(Cc2nc3cc4nc(O)[nH]c4cc3[nH]2)c1 587142399 YNTAOYMHRSAONT-UHFFFAOYSA-N 297.293 2.457 0 1 CEAF COc1ccc2c(c1)C[C@@H](c1nc3cnnc(O)c3[nH]1)CC2 587945005 DEEICDRETPSYDO-JTQLQIEISA-N 296.330 2.340 0 1 CEAF O=C(c1ccncc1)n1ncc2ccc(Cl)cc2c1=O 587652163 MGZAMQKTWGCWHE-UHFFFAOYSA-N 285.690 2.133 0 1 CEAF COC1=C(C)OC=C[C@@]12c1c(N)ccc3c1CCN2C3 962954313 JCTSYWVAXLZOBT-MRXNPFEDSA-N 270.332 2.258 0 1 CEAF Cc1c(F)ccc2c1C1(CC(C)(C(=O)O)C1)NCC2 962085999 BIBNJVVSMQXXHY-UHFFFAOYSA-N 263.312 2.360 0 1 CEAF COC(C)(C)C[C@]1(C)N[C@H](C(=O)O)Cc2cc(F)ccc21 962901908 UPZJVIBEZKMHKR-BBRMVZONSA-N 295.354 2.455 0 1 CEAF Nc1nc(N)c2c(n1)CC[C@H](Cc1cccs1)C2 5974244 KFAABLSTVOTSAU-MRVPVSSYSA-N 260.366 2.050 0 1 CEAF O=C1N[C@@H](C2CC2)Cc2[nH]c(-c3ccncc3)cc21 13979514 YKAJZASNPFYXPE-CYBMUJFWSA-N 253.305 2.141 0 1 CEAF COc1c(O)cc(C(=O)c2ccccc2)c(O)c1OC 14725502 ACUGRTCKFAXSER-UHFFFAOYSA-N 274.272 2.346 0 1 CEAF CCc1nn(C)c2c1c(=O)c1cc(Cl)ccc1n2O 14959866 URAJOBRLDNUOOE-UHFFFAOYSA-N 277.711 2.341 0 1 CEAF O=C(Nc1ccccc1)Nc1nc(O)c2n1CCC2 169719169 DZXVKKIRDSAAOE-UHFFFAOYSA-N 258.281 2.179 0 1 CEAF CNc1nccn2c(Cc3cc(F)ccc3F)nnc12 13342 JPOQXQMMLFAHPM-UHFFFAOYSA-N 275.262 2.035 0 1 CEAF C[C@H](NCc1ccco1)C(=O)N1CCc2ccccc2C1 4354499 JBVQYYFCWYBPEE-ZDUSSCGKSA-N 284.359 2.343 0 3 CEAF CCCCCn1ncc2c(N)c(C(=O)N3CCC3)cnc21 26575095 QTTXNYXDRIYQKE-UHFFFAOYSA-N 287.367 2.050 0 1 CEAF CCOC(=O)CCC[C@H](N)P(=O)(OCC)OCC 29327806 MHMAJJKEAJQLPY-SNVBAGLBSA-N 281.289 2.271 0 1 CEAF CCCCC[C@H](O)[C@H](O)C=Cc1cccc(O)c1CO 2356706255 ZQGQKWYEVZVDOY-JKSUJKDBSA-N 280.364 2.200 0 1 CEAF Cc1c[nH]c(/C=C2/C(=O)Nc3ccccc32)c1CCC(O)O 26819957 RGWWOPRGTAMCJK-MDWZMJQESA-N 298.342 2.059 0 1 CEAF CCNC(=O)[C@@]1(C)CCCN1Cc1c(F)cccc1F 61896941 IAGMOEYKYQDIMO-OAHLLOKOSA-N 282.334 2.455 0 3 CEAF C[C@@H](N)C(=O)Nc1ccc(Cl)cc1C(=O)c1ccc[nH]1 72137636 GMVYSAQXLALKBY-MRVPVSSYSA-N 291.738 2.185 0 3 CEAF CC(C)Nc1nccc(-c2c[nH]nc2[C@@H]2CCCNC2)n1 40937007 TXSNMVXCTIATMX-LLVKDONJSA-N 286.383 2.154 0 1 CEAF CSc1c2c(c(C[C@@H](C)N)c3c1OCC3)CCO2 40834227 QFWFDIPLJVMAFN-MRVPVSSYSA-N 265.378 2.168 0 1 CEAF Cc1ccc(Nc2cnc3nc(N)nc(N)c3c2)cc1 96269972 VGNVQPHGGGPFOG-UHFFFAOYSA-N 266.308 2.241 0 1 CEAF C[C@H]1C(=O)CC[C@H]1Cc1nc2cc3nc(O)[nH]c3cc2[nH]1 587963827 UBNQBQXXEQSSPN-SFYZADRCSA-N 284.319 2.303 0 1 CEAF COc1ccc(O)n1-c1nc(N2CCCCC2)ncc1F 587945350 NFEXLVXJFIUGJR-UHFFFAOYSA-N 292.314 2.111 0 1 CEAF COC(=O)c1ccc2nc(C(F)(F)C(F)F)[nH]c2n1 587089305 PUKYCYYIUHNASK-UHFFFAOYSA-N 277.177 2.101 0 1 CEAF Cc1cc(C)cc(OCc2nc3c(O)ncnc3[nH]2)c1 587564571 LICKDIGNEQFFKK-UHFFFAOYSA-N 270.292 2.254 0 1 CEAF CC1(C)OC(=O)C[C@@H]1c1nc2cc3c(cc2[nH]1)NC(=O)CC3 586910701 PNZPMLCMFHYJJZ-SECBINFHSA-N 299.330 2.257 0 1 CEAF Oc1nc(O)c2ccc(-c3cc(F)cc(F)c3O)nc2n1 587367961 DECWLGIPAJEAOP-UHFFFAOYSA-N 291.213 2.087 0 1 CEAF CC(C)(C)c1ccc2nc(C[C@@H](O)CC(=O)O)[nH]c2c1 586887848 GTHZLVYPKQBULA-SNVBAGLBSA-N 276.336 2.239 0 1 CEAF N[C@@H]1CC[C@H](c2nc3cc(-n4cccn4)c(F)cc3[nH]2)C1 587247528 TWKRRXUPIBWDGB-VHSXEESVSA-N 285.326 2.483 0 1 CEAF CN(C)[C@@H](c1ccc(F)cc1)c1nc2ncc[nH]c-2n1 587164612 XWEGZZXNFGMGPE-NSHDSACASA-N 271.299 2.095 0 1 CEAF CC[C@]1(C)C[C@@H]1c1nc2c(O)nc(S)nc2[nH]1 586886045 BFRVTYVGLDWOSR-BLTYZCFWSA-N 250.327 2.251 0 1 CEAF Cc1cccc(C2=C(c3ccc4ncccc4n3)CNN2)n1 12504353 YRBHUKMLAGQYHS-UHFFFAOYSA-N 289.342 2.309 0 1 CEAF in-vivo CC1=Cn2c(noc2=O)[C@@](O)(c2ccc(Cl)cc2)S1 13475248 JCQDHCMXBZTJAD-GFCCVEGCSA-N 296.735 2.248 0 1 CEAF OC[C@@H]1C[C@@H]2C[C@@H]1C[C@@H]2n1cnc2c(Cl)ncnc21 169344563 YLILFFRSLIZQTA-KATARQTJSA-N 278.743 2.059 0 1 CEAF CC(=O)CC(=O)Nc1cc(C(C)(C)C)sc1C(N)=O 6761305 OSJAZCFXXDAYKT-UHFFFAOYSA-N 282.365 2.062 0 1 CEAF CN(C)C1(c2cccc(O)c2)CCC2(CC1)OCCO2 27089279 RMYURXYPQJGJDU-UHFFFAOYSA-N 277.364 2.466 0 1 CEAF O=S(=O)(O)CCC[n+]1ccc(Oc2ccccc2)cc1 4713923 UVEURIRRRLDTGG-UHFFFAOYSA-O 294.352 2.044 0 3 CEAF O=C(CNC[C@@H]1CCCO1)Nc1ccccc1-n1cccc1 4926773 HOFDDOTWFNDAOG-AWEZNQCLSA-N 299.374 2.184 0 3 CEAF COc1cc(-c2n[nH]c3ccnc(OC)c23)ccn1 114749522 AAJWREVOQDWFCD-UHFFFAOYSA-N 256.265 2.037 0 1 CEAF COc1n/c(=N\c2ccc(Cl)cc2)sn1C 103179830 ZKDDFDDQXVCERJ-FMIVXFBMSA-N 255.730 2.376 0 1 CEAF COc1cccc(OC)c1-n1sc2ncccc2c1=O 26835315 QDHJMVUPURYJEK-UHFFFAOYSA-N 288.328 2.464 0 1 CEAF Cc1ccc2c(c1)[C@@H]1c3ccccc3[C@@H]2[C@H]2C(=O)NC(=O)[C@H]12 101557186 PRCBEQALNLIXSO-MWDXBVQZSA-N 289.334 2.475 0 1 CEAF CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2CCC[C@@H]3[C@@H]1C5 100030840 LNNWVNGFPYWNQE-DMVWFOPNSA-N 271.360 2.451 0 1 CEAF in-man CNc1ccc(C(=O)Cn2nnc3ccccc32)cc1 34821670 VMXNOKTVCNUECJ-UHFFFAOYSA-N 266.304 2.356 0 1 CEAF CN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2CC=C[C@H]3[C@H]1C5 261121370 JNJFKTKRRMLCEB-RKCSVJPLSA-N 269.344 2.227 0 1 CEAF in-vitro c1ccc(CCN[C@@H]2[C@@H]3[C@@H]4[C@H]5[C@H]6C[C@@H]4[C@H]2[C@@H]6C[C@H]53)nc1 261093136 DUZKXKAAUHDBQA-MPYDPPFSSA-N 266.388 2.360 0 1 CEAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)OC[C@@H]1C 587481274 BDJPTQICVDUXRB-FVMDXXJSSA-N 290.315 2.242 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C[C@H](C(=O)O)C1(C)C)O2 587406446 HOMNJGZQNQQIKY-QLJPJBMISA-N 289.331 2.412 0 1 CEAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](C(=O)O)N1 587828003 NGTROGIIHMABAX-FWOIEVBISA-N 288.116 2.248 0 1 CEAF Cc1c(F)ccc2nc(C3=C(N)C(C)(C)OC3=O)[nH]c12 587255405 NDPMRSSQOJTJHX-UHFFFAOYSA-N 275.283 2.016 0 1 CEAF Cc1[nH]n(C)c2nc(=O)cc(C(F)(F)C(F)(F)F)c1-2 137459500 FGJVQBXKVRBUJH-UHFFFAOYSA-N 281.184 2.176 0 1 CEAF c1cncc(OCCCN[C@H]2COc3ccccc3C2)c1 19145551 CRCIIRBONJUBSM-OAHLLOKOSA-N 284.359 2.444 0 1 CEAF O=C(N[C@@H]1C[C@H]1c1ccccc1)[C@@H]1COc2ncccc21 205623158 BSSIZAMQALBCFN-RRFJBIMHSA-N 280.327 2.230 0 1 CEAF CC=C1C[C@H]2[C@H](OC)Nc3ccccc3C(=O)N2C1 2356383957 GXZMUPRZQIWFJW-KBPBESRZSA-N 258.321 2.245 0 1 CEAF CN(C)CCCNc1nccc2c1c1cnccc1n2C 29397881 ZSJQOSTVQSPKLW-UHFFFAOYSA-N 283.379 2.485 0 1 CEAF COc1ccc2c(c1)c([C@@H](C)CNC(C)=O)cn2C 35994461 VGEJQAGYVJVBQV-JTQLQIEISA-N 260.337 2.427 0 1 CEAF Cc1cccc(-n2c(N)c3ccccc3nc2=O)c1 3851024 MFHMIAKLGFCBFK-UHFFFAOYSA-N 251.289 2.276 0 1 CEAF biogenic CCCn1c(=O)c2cc(C(=O)O)cn2c2ccccc21 34216344 LRMUPEZGPMRMAQ-UHFFFAOYSA-N 270.288 2.362 0 1 CEAF CC(C)c1nn2ccccc2c1C1=NNC(=O)CC1 33994880 HCTNRDNHFBBRNW-UHFFFAOYSA-N 256.309 2.072 0 1 CEAF C[C@@]12CCC[C@@](O)(C1)[C@@H]1C[C@@]3(CC[C@H](CO)C3)[C@@H]1[C@H](O)C2 85547488 ISRUEVDBKYNTDC-FQSADKOQSA-N 294.435 2.477 0 1 CEAF biogenic,in-vitro OCC1CCN(Cc2ccc(O)c3ncccc23)CC1 95564670 JLHUNPVPIUVCLR-UHFFFAOYSA-N 272.348 2.145 0 1 CEAF CCOC(=O)C1=C(C)Nc2nccn2[C@H]1c1ccco1 653745135 MUUZJZYBLWYVIJ-LBPRGKRZSA-N 273.292 2.328 0 1 CEAF C[C@H]1CCO[C@H](c2nc3cccc(C(N)=O)c3[nH]2)C1 586917074 LAYOSBQCXCQYHK-KWQFWETISA-N 259.309 2.149 0 1 CEAF CC(C)C[C@H](O)c1nc2c(S)nc(S)nc2[nH]1 586900313 DQIAUGIURAQSBZ-YFKPBYRVSA-N 270.383 2.010 0 1 CEAF Nc1ncccc1Cc1nc2ccnc(Cl)c2[nH]1 587253401 GRNKRKUJYNOLQW-UHFFFAOYSA-N 259.700 2.179 0 1 CEAF NC(=O)c1ccc(Sc2ccc(C(N)=O)cc2)cc1 1857656034 POINDLLLBVKENC-UHFFFAOYSA-N 272.329 2.036 0 1 CEAF COC(=O)NC1=NC[C@@H](c2c(Cl)cccc2Cl)N1 5997156 LJTJBIYLDAEOHC-QMMMGPOBSA-N 288.134 2.350 0 1 CEAF CC1(C)[C@H]2C[C@@H](c3ccncc3)ON2C(C)(C)N1O 5499023 MMXWVGSFZSUFAB-NWDGAFQWSA-N 263.341 2.348 0 1 CEAF CCC[C@]1(C)N=C(N)N=C(N)N1c1cccc(Cl)c1 13559305 SKJYINOHXUZOKK-CYBMUJFWSA-N 279.775 2.306 0 1 CEAF NCCc1c[nH]c(=S)n1[C@H]1COc2ccccc2C1 13681169 VHYPBFDDZNKESQ-GFCCVEGCSA-N 275.377 2.223 0 1 CEAF Cn1c([S@](=O)Cc2ccccn2)nc2ccccc21 13820840 GJZKHCQRLXBCRY-IBGZPJMESA-N 271.345 2.276 0 1 CEAF COC(=O)C[C@](C)(O)/C=C/[C@H](CCC(C)=O)C(C)C 14485663 QKMRLNALOSVLPT-QJXJPNQISA-N 270.369 2.498 0 1 CEAF C[C@@H]1C[C@]23CCN(C)[C@H](Cc4ccc(O)cc42)[C@H]3O1 169316837 KGDVKGCYEPTIAL-HMTTWLPMSA-N 259.349 2.068 0 1 CEAF CCOC(=O)/C(=C/c1cc(OC)ccc1OC)CC(=O)O 1616063 MINVFJFJVLIBOQ-YRNVUSSQSA-N 294.303 2.125 0 1 CEAF Cc1ccc(N[C@@H]2CC[C@H](C3OCCO3)C[C@@H]2O)cc1 2495427 YTKCTUADZOOLRQ-CFVMTHIKSA-N 277.364 2.309 0 1 CEAF CCN(CC)CCCNC(=O)c1c(C)[nH]c(C)c1C 27761784 QYRBXGMVPHEEIA-UHFFFAOYSA-N 265.401 2.402 0 1 CEAF O=C(O)[C@@]12C3CCC(CC3)[C@@]1(C(=O)O)[C@@H]1CC[C@@H]2C1 102947806 QFVWZVKEPRXVKZ-FERZCDBASA-N 264.321 2.378 0 1 CEAF CC/C(=C/c1ccc(OCC(=O)O)c(OC)c1)[N+](=O)[O-] 26496441 ZYFRAJHROBTNCV-POHAHGRESA-N 281.264 2.186 0 1 CEAF CC(=O)Nc1ccc(-c2cc(O)c(C)c(=O)o2)cc1 59203959 OJLVTODNXKOZMV-UHFFFAOYSA-N 259.261 2.279 0 1 CEAF in-vitro CCc1c(C)[nH]c(=O)c(N(C)C)c1C(=O)c1cccc(N)c1 28342796 IBEGSASEBJLXKR-UHFFFAOYSA-N 299.374 2.125 0 1 CEAF CC(C)[C@@H]1c2[nH]cnc2CCN1C(=O)OC[C@@H]1CCOC1 68199836 YYEWOALXGQHVJR-BXUZGUMPSA-N 293.367 2.138 0 1 CEAF O=C(CCCCCO[N+](=O)[O-])Oc1ccccc1C(=O)O 29133463 ASJHIFNNULGQER-UHFFFAOYSA-N 297.263 2.059 0 1 CEAF O=Cc1ccc(=O)n2c1-c1[nH]c3ccccc3c1CC2 33832931 BXGBDTXJOUEMMI-UHFFFAOYSA-N 264.284 2.365 0 1 CEAF CN1c2ccccc2[C@]2(O)C(=O)[C@@]1(C)[C@@H]1CCC=C[C@@H]12 72120580 FEFNMFNVMZYPEE-AWBCAMRRSA-N 269.344 2.248 0 1 CEAF CN[C@@H]1CCN(c2cc(N)nc(NCc3ccccc3)c2)C1 71340469 RSADFFRMVWZCLP-CQSZACIVSA-N 297.406 2.074 0 1 CEAF CCc1cc(-c2ccoc2)nc(N2CCN(C)CC2)n1 1857754843 GOZPYYFAYISDDO-UHFFFAOYSA-N 272.352 2.051 0 1 CEAF CCCN1C(=O)C[C@@H](c2noc3ccccc23)C1=O 299829157 QITUPDPNUFOEER-JTQLQIEISA-N 258.277 2.080 0 1 CEAF CC1(C)OC(=O)C(c2cc3c4c(cccc4n2)CC3)C(=O)O1 587215298 FLDNRCFVGJUYBX-UHFFFAOYSA-N 297.310 2.253 0 1 CEAF O=C1C[C@@H](c2cnn[nH]2)Oc2c1ccc1c2CCCC1 587524733 LTQOINLDYRPABF-AWEZNQCLSA-N 269.304 2.390 0 1 CEAF Oc1nncc2nc(-c3csc([C@H]4CCCO4)n3)[nH]c12 587016545 MSRRUSNYLORGFI-MRVPVSSYSA-N 289.320 2.034 0 1 CEAF C[C@@H](Cc1nc2c(Br)ccnc2[nH]1)N(C)C 587191594 MUJFXWHCTVSSRD-ZETCQYMHSA-N 283.173 2.213 0 1 CEAF COc1cc2[nH]c(-c3ccc(N(C)C)cn3)nc2cn1 587195620 YDQWEVPTIUWUJR-UHFFFAOYSA-N 269.308 2.095 0 1 CEAF Cc1cccc(-c2ccc3c(O)nc(O)nc3n2)c1 587560402 BGYZDRHDTAPDEP-UHFFFAOYSA-N 253.261 2.411 0 1 CEAF O=C(O)Cc1ccc(Cc2nc3cnccc3[nH]2)cc1 587962092 QZYKYIFVHIBALP-UHFFFAOYSA-N 267.288 2.176 0 1 CEAF CNc1c(F)cccc1-c1nc2cc(=N)[nH]cc2[nH]1 587135626 KGIUPINGOMUWHT-UHFFFAOYSA-N 257.272 2.218 0 1 CEAF CCN(CC)C(=O)[C@]1(c2cccc(Cl)c2)C[C@@H]1CN 5649651 DINLEIZQTNLLQD-DOMZBBRYSA-N 280.799 2.425 0 1 CEAF COc1cc2oc(C)cc(=O)c2c(O)c1C[C@H](C)C(=O)O 13385320 PGNZZMHLFVIKEG-ZETCQYMHSA-N 292.287 2.079 0 1 CEAF biogenic,in-vitro CCOC(=O)N(CCCCN(C)C)CCCCN(C)C 14711020 ZSNHYPLJYLTWNB-UHFFFAOYSA-N 287.448 2.129 0 1 CEAF CCOC(=O)[C@@H]1Nc2c(OC)cccc2[C@@H]2OCC[C@H]12 169295840 XCUDWEUIZVWUCP-HONMWMINSA-N 277.320 2.130 0 1 CEAF CCCC[C@H](N=O)c1csc(S(N)(=O)=O)c1 169714222 VEPFRXVKPFYGEU-QMMMGPOBSA-N 262.356 2.393 0 1 CEAF Cc1ccc(-c2c(N3CCCC3)c(=O)c2=O)cc1C 6892972 IZULFVCEXQGTGT-UHFFFAOYSA-N 255.317 2.167 0 1 CEAF Cc1cccc(C)c1C(=O)OCC(=O)[C@@H](N)CC(C)C 28634874 QEEQWUCUOBKWBU-ZDUSSCGKSA-N 277.364 2.403 0 1 CEAF C[C@@H]1CN=C(/C=C(O)/C=C/c2ccccc2)C(=O)N1 103542475 GTVQAOHGWZHDDY-PKGXSIMESA-N 256.305 2.101 0 1 CEAF CNc1nccc2c1nnn2Cc1cc(F)ccc1F 27405631 NTPZDZNQYIOPME-UHFFFAOYSA-N 275.262 2.195 0 1 CEAF C[C@H]1CCNc2ccc(Cc3cnc(N)nc3N)cc21 29561249 DMGSYGBIKYHPEJ-VIFPVBQESA-N 269.352 2.151 0 1 CEAF CC=C1C[C@@H]2C=Nc3c(ccc(OC)c3O)C(=O)N2C1 2356679745 FOMJEHKAWAOFOV-SNVBAGLBSA-N 272.304 2.278 0 1 CEAF CN1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 2356768848 SNAVUESMLHTSHM-HNNXBMFYSA-N 296.326 2.028 0 1 CEAF O=C1CCc2cc(-c3cncc(O)c3)cc3c2N1CC3 71316959 QHOAINDIUONOKC-UHFFFAOYSA-N 266.300 2.290 0 1 CEAF O=c1ccc2c(Br)c3c(cc2o1)OCO3 45391754 INITWXNKPPUZMC-UHFFFAOYSA-N 269.050 2.284 0 1 CEAF COc1cc(O)c([C@@H](O)C(C)C)c(OC)c1OC 238775797 NYJQYFCFIKLPDN-NSHDSACASA-N 256.298 2.107 0 1 CEAF CCC(=O)c1c(O)cccc1OCCN1CCCC1 95560893 BVMVHFGLBNWHCN-UHFFFAOYSA-N 263.337 2.460 0 1 CEAF CCCCN1C[C@H]2CC[C@@H](O)[C@H]1CN2Cc1ccccc1 253680320 YPLKWRMDGQZCBK-KZNAEPCWSA-N 288.435 2.496 0 1 CEAF Nc1cc(C(=O)O)cc(-c2nc3cc4cn[nH]c4cc3[nH]2)c1 587251755 MWUCWSXNDKXTSN-UHFFFAOYSA-N 293.286 2.387 0 1 CEAF Oc1nccc2nc(-c3cnc(Cl)s3)[nH]c12 587023979 YCLNNMJGIPFMTL-UHFFFAOYSA-N 252.686 2.440 0 1 CEAF COc1cc2c3c(c1)O[C@]1(C[C@@H](C)N(C4CC4)C1)[C@@H](C2)C3=O 587438768 QYQQBHUVMFZHOU-RHXQLXPWSA-N 299.370 2.438 0 1 CEAF O[C@H]1CC[C@@H](c2nc3nc(Br)c[nH]c-3n2)CC1 586897530 AOMYHDDPYBVQNU-KNVOCYPGSA-N 297.156 2.086 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@H]1CCCN1)O2 587402017 VHRZMZOVMNWVOP-HIFRSBDPSA-N 260.337 2.053 0 1 CEAF N[C@@]1(c2nc3ccc(OC(F)(F)F)cc3[nH]2)CCOC1 587248274 KZPWNPONRUAEEO-NSHDSACASA-N 287.241 2.036 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(O)cn1)O2 587394434 UOANDWVYLYZFDA-CQSZACIVSA-N 270.288 2.384 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(c1cnccn1)[C@@H](C2)C3=O 587435728 IYKDXRHHMDAODQ-MEDUHNTESA-N 282.299 2.148 0 1 CEAF C[C@H](F)[C@H](N)c1nc2c(F)c(F)c(F)c(F)c2[nH]1 587123943 LOFWPLLBLISDCE-WISBUPLHSA-N 265.185 2.477 0 1 CEAF CC(C)c1nn(C)c2c1[C@H](c1ncn3ccccc13)NCC2 962918460 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CEAF in-vitro CCc1cc2c(O)nc(O)nc2nc1-c1c(C)n[nH]c1C 587555042 LWSZHXUHVHBGSD-UHFFFAOYSA-N 285.307 2.005 0 1 CEAF COc1cncc2nc(CC(=O)OCc3ccccc3)[nH]c12 587781611 AQZSIVGTJYQYSC-UHFFFAOYSA-N 297.314 2.252 0 1 CEAF COc1ccc(N(C)c2ncnc3c2ncn3C)cc1 1857634800 IJDPBZUUNPRJRQ-UHFFFAOYSA-N 269.308 2.140 0 1 CEAF CC1=CC[C@H](C(C)(C)OC(=O)CN2CCOCC2)CC1 1857750376 KFCSIFDMZSNCGK-AWEZNQCLSA-N 281.396 2.387 0 1 CEAF CCCCCC[C@H]([C@H](C)O)n1cnc(C(=O)O)c1 13821036 ARQNAMZPWQPQQM-CMPLNLGQSA-N 254.330 2.474 0 1 CEAF CC(=O)Nc1nc2ncccn2c1-c1ccccc1 203465904 FKNGLLZFFUFONY-UHFFFAOYSA-N 252.277 2.355 0 3 CEAF CC(C)(C)NC[C@H](O)COc1cccc2c1CC=CC2 38227086 JDOKKQREDFLVNP-AWEZNQCLSA-N 275.392 2.469 0 1 CEAF CCCCNC(=O)[C@]1(C)CON=C1c1ccccc1 2459510 WPGKCPFEOLGRGC-OAHLLOKOSA-N 260.337 2.344 0 1 CEAF CCCOc1ccccc1-c1ncc2cnnc(O)n12 29462225 CKQRYQKJLQZBOG-UHFFFAOYSA-N 270.292 2.286 0 1 CEAF O=C1N[C@H](c2ccccc2)[C@H](O)N1c1ccccc1 27710122 JZIBUCZDJLBVEM-KGLIPLIRSA-N 254.289 2.276 0 1 CEAF Cc1nccn1CC[C@](C)(C(N)=O)c1ccccc1 26260493 VUZRXBPSGBLVTI-HNNXBMFYSA-N 257.337 2.025 0 1 CEAF CCOC(=O)Nc1cccc(O[C@H](C)C2=NCCN2)c1C 27704169 ZNCZQVVDMCPVPO-LLVKDONJSA-N 291.351 2.332 0 1 CEAF COc1ccc(-c2cc(=O)n3ccccc3n2)cc1 28711570 NLFCUULYXAZPBO-UHFFFAOYSA-N 252.273 2.370 0 1 CEAF CCC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)O[C@H]1N2C 2356493862 IYQVTSLPBVDEPZ-CVEARBPZSA-N 290.363 2.303 0 1 CEAF CC[C@@H]1C[C@]2(CC)OC(=O)[C@]3(CC)OC(=O)[C@@H]1[C@H]23 2356602902 PBHOTJZAVGMWDU-OUCLFPSISA-N 252.310 2.060 0 1 CEAF c1cncc(-c2nc3c(N4CCCC4)ncnc3[nH]2)c1 34103593 KPOAVKNZRQXUBA-UHFFFAOYSA-N 266.308 2.015 0 1 CEAF CC[C@@H](C)Oc1ccccc1-c1ncc(C(=O)O)c(=O)[nH]1 39243775 NQVBXZFIKXHLLS-SECBINFHSA-N 288.303 2.312 0 1 CEAF CCc1nnc2n1N=C1c3ccccc3C[C@H]1S2 72118223 XDBKPTOOJLUTRK-SNVBAGLBSA-N 256.334 2.123 0 1 CEAF CCn1cc(C2=C(O)C(=O)N=C2O)c2ccccc21 34820533 LZOXRRZQUWDFMX-UHFFFAOYSA-N 256.261 2.427 0 1 CEAF O[C@@H](c1ccccc1)[C@H](c1ccccc1)N1CCNCC1 39239008 UTRKQWAYSWPSIE-ROUUACIJSA-N 282.387 2.367 0 1 CEAF O=C1Cc2ccccc2CC(=O)N1Cc1cccs1 40873866 NZCLBSFYIGVERY-UHFFFAOYSA-N 271.341 2.402 0 1 CEAF CN1CC[C@@]23CC[C@H](O)C[C@@H]2Oc2cccc(c23)C1 138476432 IYVSXSLYJLAZAT-NOLJZWGESA-N 259.349 2.066 0 1 CEAF O=C(CCN1CCCC1)N1C(=O)CCC12CCCCC2 653767904 JSFLEKOGWIWIMD-UHFFFAOYSA-N 278.396 2.324 0 1 CEAF Nc1ncnc2[nH]c([C@H]3C[C@@]34CCc3ccccc34)nc12 586887256 HTKHUSVKIJUEBZ-BDJLRTHQSA-N 277.331 2.307 0 1 CEAF COC(=O)c1cc2[nH]c([C@@H](N)C(C)(C)C)nc2cc1OC 587257552 GAMQUTRDDLDHIE-GFCCVEGCSA-N 291.351 2.404 0 1 CEAF Cc1[nH]c2c(C)cc(Cl)cc2c1N1C(=O)COCC1=O 587627457 XDEKOXLYEKYFPF-UHFFFAOYSA-N 292.722 2.328 0 1 CEAF Oc1nncc2nc([C@H]3C[C@@]34CCc3ccccc34)[nH]c12 586886780 GSTNTXZQZVXTRT-BDJLRTHQSA-N 278.315 2.430 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@@H]1OC1(C)C)O2 587407194 AQHTXGPKIQQKMK-HIFRSBDPSA-N 261.321 2.479 0 1 CEAF COc1cc2c3c(c1)O[C@@H](c1cc(C)n(C)n1)[C@@H](C2)C3=O 587431265 JLRRBVUTHBMLNA-MEDUHNTESA-N 284.315 2.226 0 1 CEAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)C[C@@H](C)O 587871012 WZFDESVQUKYSIS-SNVBAGLBSA-N 292.310 2.499 0 1 CEAF C[C@H](O)c1ncc(-c2nc3ccc(C(=O)O)cc3[nH]2)s1 587022751 WUDVJUOAVWJAGN-LURJTMIESA-N 289.316 2.438 0 1 CEAF NC[C@@H](Cc1ccc(Cl)cc1)c1nc2ncc[nH]c-2n1 587071072 VTOOZKGAWOHKSG-SNVBAGLBSA-N 287.754 2.243 0 1 CEAF NC(=O)Nc1cccc(-c2nc3ccc(CCO)cc3[nH]2)c1 587242473 UNYCNDRMENITAS-UHFFFAOYSA-N 296.330 2.255 0 1 CEAF Cc1cc(C(=O)CC/C=C/CO)c(O)c(C)c1O 1857614463 WGADBKFBBLVRKS-HWKANZROSA-N 250.294 2.226 0 1 CEAF O=S(=O)(Cc1ccc(O)cc1)Cc1ccc(O)cc1 13378060 JFHSUEXVHAPNCF-UHFFFAOYSA-N 278.329 2.213 0 1 CEAF in-vitro Cc1cc2c(cc1Cl)[C@](O)(CC(=O)O)C[C@@H](C)O2 13456158 UBALZROQHDEMHG-AMIZOPFISA-N 270.712 2.482 0 1 CEAF COc1ccc([C@]2(O)c3ccccc3C3=NCCCN32)cc1 13491062 BPGNWJZOLVBWNC-SFHVURJKSA-N 294.354 2.355 0 1 CEAF NC(=O)C1=C[C@@H](C2CCCCC2)C[C@@H](OCCCCO)O1 13656410 XESUNWBZWPRWRF-HIFRSBDPSA-N 297.395 2.088 0 3 CEAF CC[C@@H](C)C(=O)C(=O)NCCc1c[nH]c2ccccc12 14824014 NIQUZFQMNMNAMD-LLVKDONJSA-N 272.348 2.442 0 1 CEAF Cc1cc(NC2Cc3ccccc3C2)c2nncn2n1 169313247 BBQDYGRWUPDANG-UHFFFAOYSA-N 265.320 2.012 0 1 CEAF CC1=C[C@@H]2[C@@H](C(C)(C)O)CC[C@](C)(O)[C@]2(O)CC1 169674467 PRYKAJKABQFKOJ-NEBZKDRISA-N 254.370 2.006 0 1 CEAF CC(=CC[C@]12CCN(C)[C@@H]1Nc1ccccc12)CO 2356418863 YUFJTBNXHFFQKN-JKSUJKDBSA-N 258.365 2.340 0 1 CEAF COc1ccc([C@@H]2OC(c3ccncc3)=NN2C)cc1OC 6002755 UGOAZFTURQHSCA-INIZCTEOSA-N 299.330 2.421 0 1 CEAF COc1ccc(C2=CC(NC(C)(C)C)=NCCN2)cc1 101099190 VQCNZOZVOVKWNU-UHFFFAOYSA-N 273.380 2.426 0 1 CEAF COc1ccc(OC)c([C@@H]2CN(C(C)C)CCO2)c1 26575879 LVIAPFXPPMSTFF-HNNXBMFYSA-N 265.353 2.486 0 1 CEAF CCCCOc1ccc([C@H]2CNC(=O)C2)cc1OC 29234843 BTBZIFHFPOTMKR-GFCCVEGCSA-N 263.337 2.478 0 1 CEAF CO[C@@H]1C=C2CCN3CCc4ccc(O)cc4[C@@H](C1)[C@H]23 2356580628 UIMPDKMBSQVICT-OIISXLGYSA-N 271.360 2.451 0 1 CEAF COc1cc2c(cc1C=CC(=O)N1CCCCC1)OCO2 2356630209 GSXSXXLLZHMJDP-UHFFFAOYSA-N 289.331 2.450 0 1 CEAF C[C@H](CC=CC(C)(C)O)[C@@H]1CC[C@](C)(O)[C@@H](O)C1 2356711460 ZITIZEOASAIDKB-CXTNEJHOSA-N 256.386 2.252 0 1 CEAF CC1=Cc2ccc3c(c2CO1)O[C@](O)(C(C)C)C3=O 2356718608 AGQPNYJENDWLLV-OAHLLOKOSA-N 260.289 2.497 0 1 CEAF CN(C)c1ccc(C(=O)c2cc(/C=C/C(=O)O)n(C)c2)cc1 26729486 FHTPXXBBRFHCTI-CMDGGOBGSA-N 298.342 2.420 0 1 CEAF c1ccc([C@H]2ON=C(c3ccc4c(c3)OCO4)O2)nc1 72118215 MQBYETZXMMOZRY-CQSZACIVSA-N 270.244 2.218 0 1 CEAF C/C(=C\c1ccccc1)[C@@H]1C[C@H]1N[C@@H]1CCNC(=O)C1 1911583478 DYCSAVIFWHCIDK-GBGSNDOISA-N 270.376 2.347 0 1 CEAF Cc1cnc(N2C[C@H](C)O[C@@H](C)C2)nc1NCC(C)C 82202912 HFXHSNKABFZGIQ-STQMWFEESA-N 278.400 2.467 0 1 CEAF CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccc(O)cc1C 40379533 JZKRUQHCKJXZSS-ZWKOTPCHSA-N 299.370 2.327 0 1 CEAF CCN(CC)CCn1c(=O)ccc2c(C)cc(C)nc21 141464713 ZAKAIKKFZMNDLL-UHFFFAOYSA-N 273.380 2.355 0 1 CEAF CN(C)C(=O)Cc1ccc(-c2noc(C(F)(F)F)n2)cc1 142883381 DOZQOPCRFHELFA-UHFFFAOYSA-N 299.252 2.386 0 1 CEAF Cc1c(Cl)cccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C1=O 247817137 DPVFTLTYFCJFAZ-NDBYEHHHSA-N 289.718 2.091 0 1 CEAF CN(C)c1ccc(C[C@H]2Oc3cc(O)cc(O)c3C2=O)cc1 653725332 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1857757583 NRXQHCOZZASILS-UHFFFAOYSA-N 283.711 2.341 0 1 CEAF C[C@H]1C=C(C(=O)O)O[C@@H](OCc2ccc(CO)cc2)C1 12487832 FTEFIIYWUWGQEK-IINYFYTJSA-N 278.304 2.047 0 3 CEAF Cc1cc(O)c([C@H](C)/C=C/[C@H](O)C(C)(C)O)cc1O 13377470 BJFUKZRDSLCCDK-BZBNZMEVSA-N 266.337 2.198 0 1 CEAF Cc1cc(-c2ccccc2NCC2=NCCN2)on1 13438359 SPPYMDUFKYIYOR-UHFFFAOYSA-N 256.309 2.064 0 1 CEAF O=C1O[C@]2(CN3CCC2CC3)CN1c1cccs1 13642520 SRKWHAJRJDBXCG-CYBMUJFWSA-N 264.350 2.169 0 1 CEAF O=c1nc2[nH]c(-c3ccccc3)nc2c2n1CCCS2 13756660 VZJNWUGPFOPMFQ-UHFFFAOYSA-N 284.344 2.282 0 1 CEAF CCOC(=O)C1=C(C)N=C(C)[C@@H](C(=O)OC)[C@@H]1CC 169714772 YAFCSIDWUVPZTD-WDEREUQCSA-N 267.325 2.113 0 1 CEAF COc1ccnc2c1C(=O)c1ncc(OC)c3ccnc-2c13 27108939 WZUNGQKHNMOASU-UHFFFAOYSA-N 293.282 2.253 0 1 CEAF O=C1N=C(N2CCOCC2)CN1c1cccc(Cl)c1 22140 HPIOXPJXUAVNLW-UHFFFAOYSA-N 279.727 2.011 0 1 CEAF CO[C@H]1C2=C(C)C(=O)O[C@H]2C[C@@H]2CC[C@@H](O)[C@@H](C)[C@]21C 100829340 OBOOZVIHEDVWHF-KYTKKLGHSA-N 280.364 2.060 0 1 CEAF endogenous,in-man O=C(c1ccc(Cl)cc1)N1C[C@@H]2CNC[C@@H](C2)C1 103244601 IIQHTZZKUORUMP-PHIMTYICSA-N 264.756 2.022 0 1 CEAF CC1(C)CCC[C@@]23[C@@H]4C(=CC[C@@H]12)CO[C@H]4O[C@H]3O 2356399043 LPSWGKHKBFIVLU-ARUSPNSKSA-N 250.338 2.450 0 1 CEAF COC1=C2C=CC=C[C@H]2N(C)C2=C1C[C@@H](C(C)(C)O)O2 2356867511 WSJZEISMRSJYBX-OLZOCXBDSA-N 275.348 2.098 0 1 CEAF N#CNC1=NC[C@@H]2CCC[C@H]2N1Cc1ccc(Cl)nc1 35079182 MWSRHBJXUQKVFX-NWDGAFQWSA-N 289.770 2.146 0 1 CEAF C[C@H]1C=C2C(=O)OC[C@@H]2[C@H](O)[C@H]2CC(C)(C)C[C@@H]21 85876820 WAZRIBIDVKNFFE-XZDSOIIUSA-N 250.338 2.149 0 1 CEAF in-man COc1ccc(/C=C/C(=O)N2CCCCC2=O)cc1 141554909 GYQMFLXWVBJDPZ-JXMROGBWSA-N 259.305 2.248 0 1 CEAF O=C(O)c1cn(CC2(c3ccccc3)CCC2)cc(O)c1=O 144180969 JYWZAAITKAELMG-UHFFFAOYSA-N 299.326 2.374 0 1 CEAF NC(=O)c1cccc(-c2cc(F)c(O)c(C=O)c2)c1 144867425 JSHUVUBBZRKPCW-UHFFFAOYSA-N 259.236 2.110 0 1 CEAF OC[C@@H]1C[C@H]2C[C@H]1[C@H](n1cnc3c(Cl)ncnc31)C2 253632880 IPRDHFWBVSMCDE-AXTSPUMRSA-N 278.743 2.059 0 1 CEAF C#CNC[C@@H]1C(=O)O[C@H]2[C@H]1CCC(C)=CCC[C@@]1(C)O[C@@H]21 299811034 NIYBRGAPRTWTKE-WNZSCWOMSA-N 289.375 2.002 0 1 CEAF COc1ccc(Cc2nc3c(N)ccnc3[nH]2)c(F)c1 587149870 VDANEWRIHOZCHI-UHFFFAOYSA-N 272.283 2.279 0 1 CEAF CCO[C@H]1CC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587442602 MBSJBDARJUMLDQ-FFSVYQOJSA-N 274.316 2.380 0 1 CEAF Cc1ccc2[nH]c(-c3ccc4c(O)nc(O)nc4n3)nc2c1 587553645 CUVJPBLHWPMBKY-UHFFFAOYSA-N 293.286 2.288 0 1 CEAF Oc1nc(O)c2ccc(-c3ccc(Cl)nc3)nc2n1 587368722 NUCIAOAYNYFNQC-UHFFFAOYSA-N 274.667 2.151 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)[C@H]2C=C[C@H]1C[C@@H]2C(=O)O 587404422 PZDHAKFKRJLQNY-WOLPVMLTSA-N 299.326 2.188 0 1 CEAF O=C(O)COCc1nc2ccc(OC(F)(F)F)cc2[nH]1 587563140 MUFRCWAINFQIGW-UHFFFAOYSA-N 290.197 2.063 0 1 CEAF CN(C)c1cccc(-c2ccc3c(O)nc(O)nc3n2)c1 587369635 MOKCXJLONYLEHT-UHFFFAOYSA-N 282.303 2.169 0 1 CEAF COc1ccc(-c2nc3ccnc(O)c3[nH]2)c(Cl)n1 587083816 NILZBPULKVFJDL-UHFFFAOYSA-N 276.683 2.388 0 1 CEAF C[C@H](O)c1ncc(-c2nc3ccc(O)cc3[nH]2)s1 587021325 HLOMESMLCIBAHW-LURJTMIESA-N 261.306 2.445 0 1 CEAF CCCN(CCC)[C@H]1CCn2ncc(C(=O)OC)c2C1 13672676 PBNAEPBSIPQZEL-LBPRGKRZSA-N 279.384 2.107 0 1 CEAF Nc1nc(O)c2c(n1)OCC(CCCc1ccccc1)=N2 169334517 ASQOAMBEDKYHRZ-UHFFFAOYSA-N 284.319 2.252 0 1 CEAF CC(=O)[C@H]1C(=O)C(=O)N(Cc2ccccc2)[C@H]1c1ccco1 169687661 CFVHSTPLJBXMGC-CABCVRRESA-N 297.310 2.137 0 1 CEAF COc1ccc2c(c1OC)[C@@H](CCNC(C)=O)CC2 13491240 SUFURHDHUKPCGZ-GFCCVEGCSA-N 263.337 2.260 0 1 CEAF CC(C)(C)NC[C@H](O)COC(=O)CCCc1ccccc1 25970608 NOIOHCYFCNGXOF-HNNXBMFYSA-N 293.407 2.302 0 1 CEAF O=C(CSc1c[nH]c2ccccc12)N1CCOCC1 425894 OSSFNMSVBXSKHU-UHFFFAOYSA-N 276.361 2.119 0 3 CEAF Cc1ccc(S(=O)(=O)C2(C(=O)NC(C)(C)C)CC2)cc1 427113 BGXWYCDHJGVVPX-UHFFFAOYSA-N 295.404 2.216 0 1 CEAF O=c1c2c(n3c(c1-c1ccccc1)OCC3)CCC2 26253288 LFMPRMOCUJVJIP-UHFFFAOYSA-N 253.301 2.396 0 1 CEAF COc1nc2nc(C(=O)c3ccccc3)cn2c(C)c1OC 28232128 ZHZCDUZSCNTEMN-UHFFFAOYSA-N 297.314 2.286 0 1 CEAF COc1ccc(-c2ccc(O)c(=O)cc2)c(OC)c1OC 27546722 BTBWTMKQAHIBQD-UHFFFAOYSA-N 288.299 2.445 0 1 CEAF CC1=C[C@@H]2CC[C@]3(O)C(=O)CC[C@]3(C)[C@]2(C)C[C@@H]1O 2356550575 XUIVUOMONAAENH-RWBGONCASA-N 264.365 2.214 0 1 CEAF CC1=C[C@@]23O[C@@H]4CC[C@@](C)([C@@]4(CO)O2)[C@@]3(C)CC1 2356639491 SFDJEINPFSNJBN-ARILJUKYSA-N 250.338 2.389 0 1 CEAF CC[C@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)[C@H](C)CC 49046634 JOIUUNDRSZOUJF-MFKMUULPSA-N 298.408 2.345 0 1 CEAF CN(C)c1ccc(C(=O)Nc2ccc(CN)cc2)c(O)c1 84633479 LVTVCHWERJGDGL-UHFFFAOYSA-N 285.347 2.169 0 1 CEAF Fc1ccccc1Cn1cnc2c(-n3cccn3)ncnc21 299835457 WEDIUUISUKHWDT-UHFFFAOYSA-N 294.293 2.199 0 1 CEAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=N)O 587868398 KHDUBFJDFGCPPQ-UHFFFAOYSA-N 286.213 2.313 0 1 CEAF N[C@@H](c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)C1CC1 587255380 FVSLUJMHMDPLSM-SCSAIBSYSA-N 291.664 2.387 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1c[nH]nc1C)O2 587395734 HADRPDPMJCUUFB-OAHLLOKOSA-N 271.320 2.489 0 1 CEAF Oc1nc(O)c2ccc(-c3ccnc(Cl)c3)nc2n1 587369254 XDCWCDVFALCKSA-UHFFFAOYSA-N 274.667 2.151 0 1 CEAF CC(=O)N[C@H](Cc1nc2cncnc2[nH]1)c1ccc(C)cc1 587217141 UBUAVFQZLXDRMO-CYBMUJFWSA-N 295.346 2.081 0 1 CEAF CN(C)c1ccc(-c2nc3cc(CCO)ccc3[nH]2)nc1 587195125 RJJQCENWAPBMNU-UHFFFAOYSA-N 282.347 2.226 0 1 CEAF O=C1C[C@@H]2C[C@@]3(C[C@@H]2C1)NCCc1ccc(O)cc13 963328721 HQUCAPNMTHYYHW-ATCWAGBWSA-N 257.333 2.122 0 1 CEAF CC(=O)NCc1ccc(-c2csc(CN(C)C)n2)o1 13605958 LEFIRMDOOZWPHG-UHFFFAOYSA-N 279.365 2.101 0 1 CEAF c1cncc(OCCCN[C@@H]2COc3ccccc3C2)c1 19145548 CRCIIRBONJUBSM-HNNXBMFYSA-N 284.359 2.444 0 1 CEAF c1ccc(Cn2cc(Cn3ccc4cncnc43)nn2)cc1 1857596533 WFORZMDXEKACKY-UHFFFAOYSA-N 290.330 2.119 0 1 CEAF N[C@@H](CCc1ncc(-c2ccccc2)s1)C(=O)O 1620054 GGPSBRIYYBJXML-JTQLQIEISA-N 262.334 2.155 0 1 CEAF CCOC(=O)[C@@H]1CCC(=O)N1C(=O)c1ccccc1Cl 1646977 NVYKEWPDWHYNTF-NSHDSACASA-N 295.722 2.034 0 1 CEAF CCOC(=O)CCCCCN(N)c1ccccc1 28766404 QGYGHMDWNJGIBT-UHFFFAOYSA-N 250.342 2.490 0 1 CEAF CC(C)[C@H]1Oc2c(ccc3c2[C@@H](O)O[C@H](C)C3)C1=O 103138673 AVYZYONEAKDESK-YVILZHTOSA-N 262.305 2.238 0 1 CEAF O=C(CC[C@H]1C(=O)C2CCN1CC2)c1ccccc1 26379439 KPRGCRKRIZVZEP-AWEZNQCLSA-N 257.333 2.313 0 1 CEAF Cc1cc(Cc2cnc(N)nc2N)cc(C(C)C)c1N 27109289 CMWMKFYCOPAHPT-UHFFFAOYSA-N 271.368 2.246 0 1 CEAF CCNCCN(CC)C(=O)Oc1ccc(OC)cc1 25964329 DEIMYMFHTZAXLV-UHFFFAOYSA-N 266.341 2.125 0 1 CEAF O=C(O)CCCCc1cc(=O)oc2cc(O)ccc12 29571595 QPVYEBKFFJLOCM-UHFFFAOYSA-N 262.261 2.296 0 1 CEAF COc1cc(C(=O)O)cc(C)c1C(=O)CCCOC(C)=O 2356519327 WSAZTNNXXIHOMS-UHFFFAOYSA-N 294.303 2.228 0 1 CEAF CC(=CCCC(=CCc1cc(O)ccc1O)CO)CO 2356564385 MUMBNEKSWRFQTG-UHFFFAOYSA-N 278.348 2.278 0 1 CEAF CC(C=C[C@]1(O)[C@@H](C)CC(=O)CC1(C)C)=CC(=O)O 2356700411 LPYBIZVNSMWXPK-NHYWBVRUSA-N 266.337 2.330 0 1 CEAF O=C1NC(=O)C(=Cc2ccc(OCc3ccccc3)cc2)N1 2356731592 RUJSKBQMESFVHL-UHFFFAOYSA-N 294.310 2.446 0 1 CEAF N=C(N)NCCCc1nccc2c1[nH]c1ccccc12 72179481 KZIBFBLFUXMPFG-UHFFFAOYSA-N 267.336 2.132 0 1 CEAF COc1ccc2c(c1)c(C1(CNC(C)=O)CC1)cn2C 35940815 QYLJDEFRASSFCW-UHFFFAOYSA-N 272.348 2.355 0 1 CEAF N=C(NCCCCCN)NCCC1CCCCC1 43015342 FBJLZPFENNYROG-UHFFFAOYSA-N 254.422 2.200 0 1 CEAF Nc1ccc2oc(-c3nc4c(O)nc(S)nc4[nH]3)cc2c1 587252709 KGUNBTYWEZJXAD-UHFFFAOYSA-N 299.315 2.343 0 1 CEAF Cc1ccc([C@H](C)[C@H](O)c2nc3cnncc3[nH]2)cc1 586886076 DRQARJJWIYMKHT-HZMBPMFUSA-N 268.320 2.498 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@@H](C)CC(=O)O)O2 587409466 VBNDWKIOIMQEAW-VFZGTOFNSA-N 277.320 2.412 0 1 CEAF Cc1noc(-c2c(C)[nH]c3ccc(S(C)(=O)=O)cc23)n1 587650974 JWRHIYKUKXCALW-UHFFFAOYSA-N 291.332 2.238 0 1 CEAF COc1cc2c3c(c1)O[C@](C)(c1cnn(C)c1)[C@@H](C2)C3=O 587432764 RCAVHULJENHRMH-BLLLJJGKSA-N 284.315 2.092 0 1 CEAF CC(C)NC(=O)NCCn1ccc(-c2ccccc2)n1 1857576596 MFGNNTOKEUDWJM-UHFFFAOYSA-N 272.352 2.258 0 1 CEAF CSC1=NCCN1C(=O)c1c(F)cccc1F 429391 ZCGCNPAEOOOHCY-UHFFFAOYSA-N 256.277 2.140 0 3 CEAF O=C1O[C@@H](O)C(Cc2ccccc2)=C1c1ccc(O)cc1 13376464 GKALINVEANUEGZ-MRXNPFEDSA-N 282.295 2.264 0 1 CEAF biogenic,in-vitro CCCc1ccc(Nc2nc3[nH]cnc3c(=O)[nH]2)cc1 13726317 VZTHIVFIPCEWJI-UHFFFAOYSA-N 269.308 2.342 0 1 CEAF C[C@H]1Cc2nc(N)[nH]c(=O)c2-c2ccc(Cl)cc21 13832450 LBWKYRAAEFPNRI-LURJTMIESA-N 261.712 2.332 0 1 CEAF COC(C/C=C/[C@@H](O)COCc1ccccc1)OC 13879091 VKXCRTBCUCAGPE-VIIAAUOXSA-N 266.337 2.129 0 3 CEAF O=c1oc(Oc2ccccc2F)nn1-c1ccc(O)cc1 169326828 NPTQHFYMAZOTCB-UHFFFAOYSA-N 288.234 2.463 0 1 CEAF Cc1c(C(=O)N2CCCC2)oc2c1-c1n[nH]cc1CC2 3907793 WLOZQAGIDQYAQF-UHFFFAOYSA-N 271.320 2.313 0 3 CEAF aggregator COc1ccc(N2C(=O)C[C@@H](SC(C)C)C2=O)cc1 367193 PLIKEDNXDLMIAS-GFCCVEGCSA-N 279.361 2.469 0 3 CEAF CCOC(=O)c1c(N)nn2c1cc1cccccc12 1863458 WCFDWPWESRQLJP-UHFFFAOYSA-N 255.277 2.246 0 1 CEAF c1cc(-c2ccc3nncn3c2)ccc1CN1CCOCC1 61928099 PKVXCAVLPGGFGR-UHFFFAOYSA-N 294.358 2.229 0 3 CEAF COC(=O)c1cc(O)cc2c1-c1nc(C)ccc1CO2 2356801117 RJCZWPLQZOVKMY-UHFFFAOYSA-N 271.272 2.442 0 1 CEAF CN(C)CCN(Cc1cccs1)C1=CC=C[CH]N1 2356865073 WJIKLHJSSVGAPG-UHFFFAOYSA-N 262.402 2.274 0 1 CEAF COc1cc2c(cc1OC)[C@H](CC(=O)N(C)C)CC2 40393624 YAJKRGZGIOAXOH-NSHDSACASA-N 263.337 2.212 0 1 CEAF Cn1c(-c2ccc(C(=N)N)cc2)cc2cc(C(=N)N)ccc21 43023813 CSDRIDHCPBAEOP-UHFFFAOYSA-N 291.358 2.413 0 1 CEAF c1ccc(-c2ccc3c(c2)OC[C@@H](C2=NCCN2)O3)cc1 40949717 MOEPMTDKDUFBNH-INIZCTEOSA-N 280.327 2.495 0 1 CEAF CCOc1c(Cl)cnn(-c2cccc(F)c2)c1=O 45394307 NHCVOXJQJDNOAQ-UHFFFAOYSA-N 268.675 2.424 0 1 CEAF C[C@@H]1CC(=O)N([C@H](C)C(=O)Nc2cccc(Cl)c2)C1=O 653840683 HMHBAUOPUSSAQU-RKDXNWHRSA-N 294.738 2.062 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CN(C3CC3)C[C@H]1C)O2 587395955 PLYOSNOSLOTBGW-PIGZYNQJSA-N 286.375 2.395 0 1 CEAF CC[C@@]1([C@H](F)C(=O)OC)CC(=O)c2cc(C)cc(N)c2O1 587382202 KDJGFAZKLHOXBD-HIFRSBDPSA-N 295.310 2.202 0 1 CEAF NC(=O)c1cccc2nc(C(F)(F)c3ccccn3)[nH]c12 587090370 PKOPQKZHANBSBH-UHFFFAOYSA-N 288.257 2.197 0 1 CEAF Nc1cncc(-c2nc3c(Br)ccnc3[nH]2)c1 587253585 CZVSWVOWSLYYCA-UHFFFAOYSA-N 290.124 2.365 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCO[C@H](C)C1)O2 587410234 WKUBYILZMIUICV-BMIGLBTASA-N 261.321 2.480 0 1 CEAF COC(=O)CCCCc1ccc2nc3[nH]c(=O)[nH]c3cc2c1 13725772 CDYDGQKJBVWOML-UHFFFAOYSA-N 299.330 2.290 0 1 CEAF COc1ccc([C@]23CC[C@H](O)C[C@@H]2N(C)CC3)cc1OC 14589294 KPMLOZVRLWHOBN-RRQGHBQHSA-N 291.391 2.191 0 1 CEAF CCOc1ccc(O[P@]2(=O)NC(=O)C=C(C)N2)cc1 6595793 FOPJVMGLVYKEKU-IBGZPJMESA-N 282.236 2.195 0 1 CEAF NC(=O)c1cccc2[nH]c(-c3cc4c(s3)CCNC4)nc12 1857772279 NKJYUBWSGJMPAJ-UHFFFAOYSA-N 298.371 2.036 0 1 CEAF C[C@H](N)[P@](=O)(O)C[C@@H](CCCc1ccccc1)C(=O)O 29468554 KOPRSEADRLTRBR-DGCLKSJQSA-N 299.307 2.285 0 1 CEAF c1c[nH]c(-c2cnc3cnc(-c4cn[nH]c4)cn23)c1 53175354 FCNIHLLVHBVUOX-UHFFFAOYSA-N 250.265 2.115 0 1 CEAF CCOC(=O)[C@]1(C)CCCN1C(=O)c1ccccc1F 61898771 XCIGZKHEJZJQTJ-HNNXBMFYSA-N 279.311 2.384 0 3 CEAF CO[C@H]1C(C(C)(C)O)=Cc2c(C)ccc3c2[C@H]1OC3=O 2356440471 CWEHXEUCFALXIA-UONOGXRCSA-N 274.316 2.389 0 1 CEAF CC1=C2CC[C@H](C)[C@@H]3CCC(=O)O[C@]3(C)[C@H]2OC1=O 2356477110 XAQSXFAVDKSCKX-BHCNVRCUSA-N 264.321 2.370 0 1 CEAF C[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(Cl)cc1 117252882 RTPCTHQCIWWAAF-WPRPVWTQSA-N 254.717 2.211 0 1 CEAF C[C@H](O)[C@H](O)c1ncc(-c2ccc(O)c(Cl)c2)o1 2356790857 GCJTYSWTARIPIP-KGFZYKRKSA-N 269.684 2.115 0 1 CEAF Cc1c(NC2CC2)nc(C2CC2)nc1N1CCC(=O)CC1 34802226 MUCYBPUWZHIVRY-UHFFFAOYSA-N 286.379 2.406 0 1 CEAF Cc1ccc(N2C[C@@H](Cn3sccc3=O)OC2=O)cc1 45255892 LDZSWQXTLQRTSH-LBPRGKRZSA-N 290.344 2.244 0 1 CEAF Cc1[nH]nc2c1[C@H](c1ccc(Br)cc1)NC2=O 199729358 KTQFCQXWUMXZRX-JTQLQIEISA-N 292.136 2.313 0 3 CEAF Cc1cnc(COc2ccc(F)c(C(N)=O)c2F)s1 49784918 JRBTXOYMWPGSEI-UHFFFAOYSA-N 284.287 2.408 0 1 CEAF COC(=O)CCCCc1ccc(CCC(=O)OC)o1 238732484 NSZCYYLPMWWMJH-UHFFFAOYSA-N 268.309 2.271 0 1 CEAF C1[C@H]2[C@@H]3[C@H]4[C@@H](NCC56C7C8C9C7C5C9C86)[C@@H]2[C@H]2C[C@@H]4[C@H]3[C@@H]12 261084851 CHZUEGVOEFMIJH-ROZOJDGMSA-N 277.411 2.090 0 1 CEAF COC[C@@H](C)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444116 YHVLKTTVIQAYRB-ULMHFPJVSA-N 276.332 2.484 0 1 CEAF CCS(=O)(=O)c1ccc2nc([C@@H](O)CC(C)C)[nH]c2c1 586901042 NCWHMEJNRYNASU-ZDUSSCGKSA-N 296.392 2.436 0 1 CEAF N[C@@H](c1ccsc1)c1nc2c(Cl)ncnc2[nH]1 587026280 WLMHVBJYGIGWTB-LURJTMIESA-N 265.729 2.116 0 1 CEAF CCOC(=O)[C@H]1C[C@]2(C=C1C)NCCc1ccc(O)cc12 963353380 RJZDSCKWBIRLSB-YOEHRIQHSA-N 287.359 2.263 0 1 CEAF COc1ccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@H]2C3)cc1 5210777 RVWGVVNUECLEFH-DJBIQUGXSA-N 287.315 2.157 0 1 CEAF CCCN(CCC)[C@H]1CCn2cc(CO)cc2C1 13642106 ZLEOJNLZAQGTPM-AWEZNQCLSA-N 250.386 2.417 0 1 CEAF CSCC(=O)N(C)Cc1noc(-c2ccccc2)n1 19840460 XPAKRDMXGGISPA-UHFFFAOYSA-N 277.349 2.058 0 1 CEAF C[C@H](C(=O)O)[C@H]1CC[C@@H](C)[C@H]2CCC(=O)[C@@]2(C)C1=O 2356507243 RDLJNIQETLKNTC-MKMFFTSQSA-N 266.337 2.308 0 1 CEAF CC1(C)C[C@@H]2[C@@H]1CC[C@@]1(C)OC[C@@]2(O)CC[C@@H]1O 2356632932 UTPNSHYZMZZIIQ-OEMOEHNSSA-N 254.370 2.104 0 1 CEAF CCOC(=O)/C(C)=C\c1ccc(Cn2ccnc2)n1C 27989834 ODLIHSBPOWCIPJ-XFXZXTDPSA-N 273.336 2.236 0 1 CEAF NC1=CC=C[CH]N1CC(=O)c1ccc(Br)cc1 2356810468 ALCLAILSLIQJHG-UHFFFAOYSA-N 292.156 2.465 0 1 CEAF Cc1cc(=O)[nH]c2oc(C(=O)c3ccc(F)cc3)c(N)c12 71281723 IVKYTIQNAJJPHW-UHFFFAOYSA-N 286.262 2.382 0 1 CEAF Nc1ccc(-n2nc(-c3ccccc3)cc2O)nc1 1911586183 YSRNORVRTFYCSR-UHFFFAOYSA-N 252.277 2.222 0 1 CEAF COc1cccc2oc(C(=O)C[S@@](C)=O)cc12 198407667 DMDCIAWTQBYABK-QGZVFWFLSA-N 252.291 2.003 0 1 CEAF O=C(NCc1cccnc1)Nc1ccc2nnsc2c1 95582068 JZNYLPMJOZJWIH-UHFFFAOYSA-N 285.332 2.408 0 1 CEAF COc1ccccc1[C@@H](O)[C@H](O)Cc1ccccc1 238755877 ZBOLOTNDIOODIO-GDBMZVCRSA-N 258.317 2.332 0 1 CEAF COc1ccc2c3cc[n+]([O-])c4c3n(c2c1)C(=O)CC4 238735693 GXVUHSUKBMPNDW-UHFFFAOYSA-N 268.272 2.023 0 1 CEAF Cc1c(Cl)cccc1N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2O1 247817128 DPVFTLTYFCJFAZ-FDYHWXHSSA-N 289.718 2.091 0 1 CEAF COc1cc2c3c(c1)O[C@@]1(CCO[C@@H](C)C1)[C@@H](C2)C3=O 587452784 LGHQUTWFZIROLL-RVIYUIFMSA-N 274.316 2.380 0 1 CEAF CC(C)(C)c1ccc2nc(CC3OCCO3)[nH]c2n1 586908837 SFTPHKPVVLNSRN-UHFFFAOYSA-N 261.325 2.171 0 1 CEAF N[C@H](Cc1cscn1)c1nc2ccnc(Cl)c2[nH]1 587029617 RKNHVGIWWPEEMV-SSDOTTSWSA-N 279.756 2.310 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(/C=C/N(C)C)O2 587387837 SRWQCCAUICDVDQ-LLYBFZRZSA-N 260.337 2.376 0 1 CEAF Nc1ccnc2[nH]c(COc3ccc(F)cc3)nc12 587168531 IOAAKNGYTMOCSC-UHFFFAOYSA-N 258.256 2.258 0 1 CEAF N=c1[nH]cc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)nc-2[nH]1 586889134 LDSHCWVRVQJNMJ-SPTRTOBYSA-N 269.352 2.185 0 1 CEAF Nc1ncnc2[nH]c([C@@H]3C[C@H]3c3cccc(F)c3)nc12 587161728 QHCOTCKZJKFEBE-VHSXEESVSA-N 269.283 2.345 0 1 CEAF Oc1nc(O)c2ccc(Cc3cccc(F)c3)nc2n1 587368116 ICSSSPNRBCYFMH-UHFFFAOYSA-N 271.251 2.166 0 1 CEAF Cc1oc2c(c1-c1nc3cc(=N)[nH]cc3[nH]1)C(=O)CCC2 586902602 ADZZYTVDFSYDBU-UHFFFAOYSA-N 282.303 2.458 0 1 CEAF CCNC(=O)CCc1nc2cc(F)c(F)c(F)c2[nH]1 587229679 BHLJCFDALCISHH-UHFFFAOYSA-N 271.242 2.049 0 1 CEAF CCN1c2ccccc2S(=O)(=O)N(C)c2cccnc21 5843273 QUHYTHJUXOYJSG-UHFFFAOYSA-N 289.360 2.378 0 1 CEAF N=C(NCCCN1CCCC1)NCc1ccc(Cl)cc1 13809053 UAGFAWSWGVBOFP-UHFFFAOYSA-N 294.830 2.440 0 1 CEAF Oc1nc2ccccc2c2nc(C(F)(F)F)nn12 13860964 OVCXMIBVIDLCMQ-UHFFFAOYSA-N 254.171 2.002 0 1 CEAF CC1(C)c2cc(O)c(C(=O)O)cc2C(C)(C)N1[O] 1857749791 WSXJNDCNMUUVDV-UHFFFAOYSA-N 250.274 2.222 0 1 CEAF CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)OCO3 13491273 KGMDYPVRAGTEHR-NSHDSACASA-N 261.321 2.361 0 1 CEAF CCCCC[C@@]1(c2ccncc2)CCC(=O)NC1=O 29321110 CZNRVRXRMZJCIX-HNNXBMFYSA-N 260.337 2.336 0 1 CEAF CCCC(=O)c1c(O)cc(OCC=C(C)CO)cc1O 2356526585 CNXHOIQCLATESF-UHFFFAOYSA-N 280.320 2.398 0 1 CEAF CC=CCCCCC(=O)[C@H](C)C(=O)N1CCC[C@H]1O 2356689235 BSMAUSMODCGUTB-GXTWGEPZSA-N 267.369 2.269 0 1 CEAF COc1cccc2c(C3=NNC(=O)CC3)c(C(C)C)nn12 71341331 FQVBEABVUMCKLE-UHFFFAOYSA-N 286.335 2.080 0 1 CEAF Cc1[nH]n(-c2ccccn2)c(=O)c1-c1ccc(N)cc1 82158292 YMGYREOKMPXOOD-UHFFFAOYSA-N 266.304 2.118 0 1 CEAF Oc1c([C@@H](O)Cn2ccnc2)ccc2ccccc12 49069338 VUILLTUFDCZRRJ-AWEZNQCLSA-N 254.289 2.476 0 1 CEAF O=C1CC[C@H]2[C@@H](CCN2Cc2ccccn2)N1CC1CC1 299842536 RJAJISDRUPJLMO-JKSUJKDBSA-N 285.391 2.057 0 1 CEAF N=c1[nH]ccc2nc(C(C[C@H]3CCCN3)=C(F)F)[nH]c12 587088578 PFSYWHBZYWDHLB-SSDOTTSWSA-N 279.294 2.120 0 1 CEAF O=C1c2ccccc2-c2cc([C@@H](O)CO)nc3cccc1c23 587205993 GOCMVOXXMWCQHB-INIZCTEOSA-N 291.306 2.472 0 1 CEAF CNC(=O)[C@H]1C[C@@H]1c1nc2ccc(OC(F)(F)F)cc2[nH]1 587235181 MRBOFRBBNDLHLW-YUMQZZPRSA-N 299.252 2.311 0 1 CEAF COC(=O)Cc1ccccc1-c1nc2ccnc(OC)c2[nH]1 587783681 YOVHLEWLVVDVLZ-UHFFFAOYSA-N 297.314 2.349 0 1 CEAF COc1cc2c3c(c1)O[C@H](c1cnc(C)n1C)[C@@H](C2)C3=O 587431294 NKLYCQNVHNHFPK-ZBEGNZNMSA-N 284.315 2.226 0 1 CEAF CCCc1c(O)ccc2c1O[C@](C)(CNC(C)=O)CC2=O 587471894 WQKVJZOJEJOPCX-INIZCTEOSA-N 291.347 2.205 0 1 CEAF CC1(C)CC2=NC(C)(C)C3=NC(C)(C)C[C@@]3(O)C2=N1 1857633763 SVPKJPUOJDDZQM-OAHLLOKOSA-N 261.369 2.197 0 1 CEAF O=C1Cc2cc3c(c4c2[C@@H](Cc2ccccc2-4)N1)OCO3 15248859 MSCYPDAELCIJKB-GFCCVEGCSA-N 279.295 2.352 0 1 CEAF COC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)N2 169327042 YUMUSCBAOZYAIX-XGUBFFRZSA-N 259.349 2.392 0 1 CEAF O=C(O)c1cc2cccnc2n(CCc2ccccc2)c1=O 1857568481 HOFFBNJHZXIWGK-UHFFFAOYSA-N 294.310 2.337 0 1 CEAF CC(=O)N[C@@H](C(=O)NCc1ccccc1)c1cccs1 13900652 WREIXPFSPVYLNR-CQSZACIVSA-N 288.372 2.242 0 1 CEAF CCC[C@@H](O)C[C@H](O)CCc1ccc(OC)c(O)c1 2356487645 HFYJJEQLJNVHJB-CHWSQXEVSA-N 268.353 2.245 0 1 CEAF Cc1cc(O)n2nc(NCc3cc(F)cc(F)c3)nc2n1 21785415 MTDCRWBNXFHMBA-UHFFFAOYSA-N 291.261 2.029 0 1 CEAF Oc1ccc(-n2cc(Cc3cccc(O)c3)nn2)cc1 64573120 GQPOXIGQZJVALF-UHFFFAOYSA-N 267.288 2.269 0 1 CEAF Brc1ccc([C@H]2C[C@H]3CC[C@@H]2N3)cn1 27524546 GHTXQOXSFHBVIU-BBBLOLIVSA-N 253.143 2.452 0 1 CEAF COc1cc(/C=C/C(=O)N2CCCCC2)ccc1O 33985219 HSNHZGKSAZOEPE-SOFGYWHQSA-N 261.321 2.427 0 1 CEAF c1cc2c(cc1-c1cnc3c(c1)CCN3)CCNC2 71333735 RZYZZQBKJJEYGC-UHFFFAOYSA-N 251.333 2.362 0 1 CEAF COc1cc(/C=C/COC(C)=O)ccc1OC(C)=O 95639288 KCODNVFFXXYJPA-SNAWJCMRSA-N 264.277 2.197 0 1 CEAF in-vitro COc1cccc(-c2nc3ccnc(OC)c3[nH]2)c1O 587786753 MHNJNZLZSQBJCK-UHFFFAOYSA-N 271.276 2.348 0 1 CEAF COc1ccc2nc(Cc3ccc(C(=O)O)cc3N)[nH]c2c1 587250227 QRZNRZGWWMVDPG-UHFFFAOYSA-N 297.314 2.443 0 1 CEAF COc1cc2nc([C@@]3(N)C[C@@H]3c3ccccc3F)[nH]c2cn1 587156056 LIUORPLAYYMXNH-QLJPJBMISA-N 298.321 2.447 0 1 CEAF COc1cc2[nH]c(-c3c(N)cncc3OC)nc2cc1F 587252817 NWNXPUZXWNQOCH-UHFFFAOYSA-N 288.282 2.363 0 1 CEAF CS(=O)(=O)/C=C\c1nc2c(F)c(F)c(F)c(F)c2[nH]1 586927903 XIBKZXPNMGLFTK-IHWYPQMZSA-N 294.229 2.135 0 1 CEAF COCCN1C(=O)c2cccnc2Nc2ccccc21 5853015 PHPMRMWXFMBHBP-UHFFFAOYSA-N 269.304 2.432 0 1 CEAF COC(=O)c1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2 14962825 STUJKFWCALVYMV-WQLSENKSSA-N 268.272 2.294 0 1 CEAF CC(=O)Oc1ccc(-n2c(O)c3c(c2O)[C@H]2C=C[C@H]3O2)cc1 169690177 GIUGFKJIETXMFY-VXGBXAGGSA-N 299.282 2.496 0 1 CEAF C[C@]12C(=O)N(Cc3ccccc3)C(=O)[C@H]1[C@@H]1C=C[C@H]2C1 971914 AONBZBLFDQWGFK-UMPJEAMMSA-N 267.328 2.384 0 1 CEAF CC(=CCOc1cc(O)c(C(=O)C(C)C)c(O)c1)CO 2356388511 IHKXYZOAQLKZJG-UHFFFAOYSA-N 280.320 2.254 0 1 CEAF O=C1[C@@H]2[C@@H](C(=O)N1c1ccc3c(c1)CCC3)[C@H]1C=C[C@H]2C1 101837437 OIGLKLBQKFGQRG-SDADXPQNSA-N 279.339 2.487 0 3 CEAF CCOC(=O)c1c2sc(N)nc2cc2nc(N)sc12 27109738 SCTRQUQNCRWVFN-UHFFFAOYSA-N 294.361 2.247 0 1 CEAF O=C(CC(=O)c1nnn[nH]1)c1ccc(-c2ccccc2)cc1 28366002 GVOBGOBGBQJHDM-UHFFFAOYSA-N 292.298 2.322 0 1 CEAF Cc1ccc(C(=O)N[C@H]2C(=O)N[C@@H]2c2ccccc2)c(C)c1 45190203 ATDBDSDYFWLBNA-HZPDHXFCSA-N 294.354 2.273 0 1 CEAF Cc1cccc(-n2cc(C(=O)c3ccccc3N)nn2)c1 96270231 HKWFWPCXDOLVLL-UHFFFAOYSA-N 278.315 2.389 0 1 CEAF OCc1cccc(-c2nc3c(Cl)ncnc3[nH]2)c1 586895379 YLUZFSAQLCSBAT-UHFFFAOYSA-N 260.684 2.166 0 1 CEAF CN(C)c1ncccc1-c1nc2ncc(F)cc2[nH]1 587195597 JUHYEVCOGSYYGP-UHFFFAOYSA-N 257.272 2.225 0 1 CEAF N=c1[nH]ccc2nc(-c3ccccc3/C=C/C(=O)O)[nH]c12 586879772 NKXUFZHAORLVSS-AATRIKPKSA-N 280.287 2.135 0 1 CEAF C[C@H]1C(=O)CC[C@@H]1Cc1nc2cc3c(cc2[nH]1)OCCO3 587961975 HNFYYQIBGZWURT-NXEZZACHSA-N 286.331 2.492 0 1 CEAF O=[S@](Cc1nc2cc(F)cc(F)c2[nH]1)CC1CC1 586958310 DFADTBKTIBGNNW-SFHVURJKSA-N 270.304 2.500 0 1 CEAF Clc1c[nH]c2nc([C@@H]3COc4ccccc4O3)nc-2n1 586919219 ZXKYHZJCOAWZHG-VIFPVBQESA-N 288.694 2.470 0 1 CEAF COc1cc2nc([C@H](O)c3cccc(O)c3)[nH]c2cc1F 586891680 OSEVGZINEASYRI-CQSZACIVSA-N 288.278 2.498 0 1 CEAF COc1ccccc1[C@]1(C)C[C@H]1c1nc2c(N)ncnc2[nH]1 587933132 UFSHNJCQQNZHKN-QFYYESIMSA-N 295.346 2.389 0 1 CEAF COc1cc2nc(-c3nn(C)c(O)c3F)[nH]c2cc1C 587155058 IYQSLDPQQOKJGF-UHFFFAOYSA-N 276.271 2.125 0 1 CEAF CCOC(=O)c1cn(C)c2cc(Cl)ccc2c1=O 143445397 DLOYRBXIOLLBPS-UHFFFAOYSA-N 265.696 2.369 0 1 CEAF CC(C)(C)[C@H]1C=C(C(=O)O)O[C@@H](OCCCCO)C1 12482639 NYNKUNRAERIQBQ-CMPLNLGQSA-N 272.341 2.153 0 3 CEAF CCCN(CCC)[C@H]1Cc2cccc3c2n(c(=O)n3C)C1 13452199 VKYJURCBISNWGU-AWEZNQCLSA-N 287.407 2.387 0 1 CEAF Cc1oc(-c2ccoc2)nc1CN1CCC[C@H]1CO 14948582 ZVFZYMMSDFXXMZ-LBPRGKRZSA-N 262.309 2.200 0 1 CEAF O[C@]12[C@H]3[C@H]4C[C@@H]5[C@@H]6[C@H]4[C@@H]1[C@H]6[C@@H]([C@@H]35)N2CC1CCCCC1 169291571 RRBNCHNWWUXYEM-MPBJDUKMSA-N 271.404 2.327 0 1 CEAF CC(C)(C)NC[C@H](O)COc1ncccc1C(F)(F)F 169316115 KQSFLXCYEFOEOC-VIFPVBQESA-N 292.301 2.228 0 1 CEAF CCCCN1CCN(Cc2ccccc2)[C@@H](CCO)C1 169310657 QNZAFMKHNIINFB-KRWDZBQOSA-N 276.424 2.355 0 1 CEAF COc1ccccc1CCc1ccnc(NC(N)=O)c1 167102323 WJBGFWIEPWCRKP-UHFFFAOYSA-N 271.320 2.366 0 1 CEAF COC1(OC)CCC2C1C1CCC(OC)(OC)C21 1626467 HKCQGSNZSYGLIL-UHFFFAOYSA-N 256.342 2.031 0 1 CEAF Cc1cccc2oc3c(c(=O)c12)C[C@@H](O)C(C)(C)O3 1642374 YZOIJOQBCKWHFJ-LLVKDONJSA-N 260.289 2.176 0 1 CEAF CCCCN(C)CCCCNC(=O)c1ccc([18F])nc1 102288678 GVSSBVPLCMZMOU-GKTGUEEDSA-N 280.378 2.463 0 1 CEAF C[C@@H]1CC[C@H](Nc2ccccc2)c2ncc(C(=O)O)c(=O)n21 29317685 ZGWUZIIWJMCZMO-MFKMUULPSA-N 299.330 2.450 0 1 CEAF Cn1cc2c3c(cccc31)C(=O)N([C@@H]1CN3CCC1CC3)C2 66104527 RZKMGDNFMYZIER-MRXNPFEDSA-N 295.386 2.228 0 1 CEAF O=C(Cc1ccccc1)c1ccc2n1CC[C@H]2C(=O)O 25994280 XOZFTVSEOGHXKZ-GFCCVEGCSA-N 269.300 2.485 0 1 CEAF Cc1ccc2c(c1)nc1n2[C@H](CNC(C)C)COC1 2356549009 NWNURMSFDJWXJB-GFCCVEGCSA-N 259.353 2.414 0 1 CEAF C[C@H](CCCC=CC[C@H](O)C=CC=CC(=O)O)OC=O 2356722152 ZHWAJMLDYDGIET-KGLIPLIRSA-N 282.336 2.222 0 1 CEAF O=C1c2c(C(F)(F)F)ccc(Cl)c2[C@@H]2CNCCN12 35272390 JYQPQWBAHAQSSY-QMMMGPOBSA-N 290.672 2.459 0 1 CEAF C[C@H]1C[C@@H](O)C2=C(COC2=O)[C@@H]2CC(C)(C)C[C@@H]12 1911583208 IZKVNQYDMBXQFE-UXCLJVHYSA-N 250.338 2.293 0 1 CEAF COc1ccc(-c2cc(O)cc(N3CCOCC3)n2)cc1 40812361 JVVASCYDQJIEBQ-UHFFFAOYSA-N 286.331 2.299 0 1 CEAF O[C@@H](COCc1cccnc1)CN1CCc2ccccc2C1 220894848 IIAYQMJYZOAFAF-GOSISDBHSA-N 298.386 2.017 0 1 CEAF c1ccc(Cn2cc(NCCN3CCCCC3)nn2)cc1 143090935 XXDRNLWHVANHLR-UHFFFAOYSA-N 285.395 2.224 0 1 CEAF S=C1NN=C2C(=C3CCC[C@@H]4[C@@H]5CCCC[C@@H]5N2[C@@H]34)N1 254201094 TVWKFGRMFRJQKS-IZWKTGJZSA-N 288.420 2.088 0 1 CEAF Cc1cc(O)n(-c2ccnc(Br)c2)c1O 587941204 RYCZMCVSLRFENZ-UHFFFAOYSA-N 269.098 2.354 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](Cn1cc(C)cn1)O2 587392041 QMIVNOBUZVTBRQ-LLVKDONJSA-N 271.320 2.116 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1nccn1C)O2 587391828 UGBUPSDEKDGTSM-LBPRGKRZSA-N 257.293 2.017 0 1 CEAF COc1ncc(F)cc1-c1nc2cc(C(=O)O)ccc2[nH]1 587176638 YREFPHBTBFXKHV-UHFFFAOYSA-N 287.250 2.471 0 1 CEAF CC(C)(CC(=O)O)Cc1nc2cc3cn[nH]c3cc2[nH]1 587956367 YNWSTXIEVBXQKS-UHFFFAOYSA-N 272.308 2.483 0 1 CEAF COC(=O)c1cccc2nc(C[S@@](=O)CC3CC3)[nH]c12 586960179 UOMQYMCOECQRAA-FQEVSTJZSA-N 292.360 2.008 0 1 CEAF Cc1nc(SCCC(=O)N2CCCC2)oc1C 71259728 DADAPGFWKRDZDJ-UHFFFAOYSA-N 254.355 2.396 0 1 CEAF O=c1oc2ccccc2c2nc(-c3ccco3)nn12 13741674 DKJNCDNPBJKDRB-UHFFFAOYSA-N 253.217 2.096 0 1 CEAF CN1c2ccccc2[C@@]2(O)C(=O)[C@@]1(C)[C@@H]1CCC=C[C@@H]12 169332962 FEFNMFNVMZYPEE-CZAMWMTLSA-N 269.344 2.248 0 1 CEAF Cc1cc(-c2cc(C)c(O)c(CO)c2)cc(CO)c1O 40395734 ZRSLPMOJHRIWJM-UHFFFAOYSA-N 274.316 2.366 0 1 CEAF CC[C@H]1C(=O)N2C=Cc3ccccc3[C@H]2N(CC)C1=O 28766613 HIUOFZJBPQFQJC-OCCSQVGLSA-N 270.332 2.386 0 1 CEAF COC(=O)C1=C(c2ccccc2)C[C@H]2CC[C@H]1N2C 100841016 HEYOUZKOHYRGEV-TZMCWYRMSA-N 257.333 2.480 0 1 CEAF CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)[C@H]1C 26817548 DTTGMWBHWRMEES-NJNPKNAVSA-N 253.298 2.350 0 1 CEAF COc1cccc(C(=O)O[C@H]2C[C@@H]3CC[C@H](C2)N3)c1 103227331 GWVGSKHNJYDCEQ-DABQJJPHSA-N 261.321 2.135 0 1 CEAF CC(C)n1nc(-c2cccc(CO)c2)c2c(N)ncnc21 64503549 ONSFTNRYQCNAAD-UHFFFAOYSA-N 283.335 2.149 0 1 CEAF COc1ccc(Cl)c(OC)c1-c1nnc(NN)s1 27998074 BGTWZKFUXLCAIT-UHFFFAOYSA-N 286.744 2.161 0 1 CEAF CC(C)[C@H]1c2[nH]cnc2CCN1C(=O)OC[C@H]1CCOC1 68199844 YYEWOALXGQHVJR-FZMZJTMJSA-N 293.367 2.138 0 1 CEAF C[C@@H]1CC[C@@H](C)N1C(=O)[C@@]1(c2ccccc2)C[C@@H]1CN 26964161 CIUDGXXHIKDWQV-GKLJAUDBSA-N 272.392 2.302 0 1 CEAF CCOC(=O)[C@@]1(C)CCCN1C(=O)c1ccccc1F 61898772 XCIGZKHEJZJQTJ-OAHLLOKOSA-N 279.311 2.384 0 3 CEAF CO[C@H]1C=C[C@@]23CCN(C)Cc4ccc(O)c(c42)O[C@H]3C1 39204568 LPCKPBWOSNVCEL-JDFRZJQESA-N 287.359 2.201 0 1 CEAF COC(=O)/C=C(C)\C=C\[C@]1(O)C(C)=C[C@H](O)CC1(C)C 211907719 XOIABPLHYNPUNG-OUMZSXJBSA-N 280.364 2.130 0 1 CEAF NC(=O)c1cncnc1Nc1cccc(C(F)(F)F)c1 40379632 AATYWMCUTCEYFU-UHFFFAOYSA-N 282.225 2.338 0 1 CEAF COc1cc(/C=C/[C@@H]2CC=CC(=O)N2)cc(OC)c1 84708971 WMVQFVJLIBJHJH-SYTKJHMZSA-N 259.305 2.162 0 1 CEAF CO[C@H](CO)[C@@H](NC(C)(C)C)c1ccc(C)cc1 40429386 VBPXUXBDTHUSIJ-KGLIPLIRSA-N 251.370 2.432 0 1 CEAF C[S@](=N)(=O)c1ccc2ccc3nc(C(=O)O)cn3c2c1 96891114 KHUAYWXXQYLWCQ-FQEVSTJZSA-N 289.316 2.221 0 1 CEAF CC1(C)[C@H](O)CC[C@]2(C)[C@H]3COC(=O)C3=CC[C@@H]12 257391555 BXRHNOVSIVSFJG-UUIJZJDISA-N 250.338 2.293 0 1 CEAF endogenous,in-man Cc1cnc(C(=O)Nc2ccc3[nH]ccc3c2)c(N)n1 618008641 PAWHRKLOLVAKQU-UHFFFAOYSA-N 267.292 2.101 0 1 CEAF CC(C)C[C@H]1Cc2cc3c(O)nc(O)nc3nc2C1 587562160 QEJSURGBDWUZLV-QMMMGPOBSA-N 259.309 2.197 0 1 CEAF Cc1ccnc2[nH]c(Cc3ccc(C(=O)O)cc3N)nc12 587249338 IEBXHJADCCBHBQ-UHFFFAOYSA-N 282.303 2.138 0 1 CEAF Cc1cnc2nc(-c3cccnc3N(C)C)[nH]c2c1 587195513 IMSLPTWUQRXYHL-UHFFFAOYSA-N 253.309 2.394 0 1 CEAF COc1ccc(-c2nc3cncnc3[nH]2)c(OC)c1C 587785974 ABGIHNOGUDYYEN-UHFFFAOYSA-N 270.292 2.346 0 1 CEAF C[C@H](F)[C@@H](N)c1nc2cc(-n3cccn3)c(F)cc2[nH]1 587125578 SJTKMDXQFFTUJC-JVXZTZIISA-N 277.278 2.246 0 1 CEAF CO[C@@H](C)COC1CCC(c2nc3cnncc3[nH]2)CC1 587952553 TUQZAFORDAZMGR-UNXYVOJBSA-N 290.367 2.431 0 1 CEAF Oc1nc(O)c2nc(-c3ccc(Cl)c(Cl)n3)[nH]c2n1 587083971 GCIUEKWRAIWSRU-UHFFFAOYSA-N 298.089 2.133 0 1 CEAF N=c1[nH]cc2nc([C@H]3Cc4ccccc4S3)nc-2[nH]1 587044081 YSNGLBJOMXNAHT-SNVBAGLBSA-N 269.333 2.107 0 1 CEAF COc1cc(OC)c([C@@H](C)C(OC)OC)cc1OC 1857631575 VAPRCPMMPXJJIA-SECBINFHSA-N 270.325 2.435 0 1 CEAF CNCCN1CCC(OCc2cccc(F)c2)CC1 1772649881 HYQMJLIWAPDIFI-UHFFFAOYSA-N 266.360 2.026 0 1 CEAF Cn1c(C(=O)N2CCOCC2)cc2sc(Cl)cc21 5036404 OOFHRGPZLNTIQH-UHFFFAOYSA-N 284.768 2.366 0 1 CEAF CCc1c(C)nc2[nH]nc(-c3ccccc3C)n2c1=O 103974626 WOBMZCXSJWNQKQ-UHFFFAOYSA-N 268.320 2.264 0 3 CEAF CC(=O)NCCc1cccc2c1-c1ccoc1C(=O)C2 27300163 KFKWOAMBOFMGIQ-UHFFFAOYSA-N 269.300 2.364 0 1 CEAF O[C@H](Cc1ccccc1)C1CCN(c2cnccn2)CC1 32586972 QEQAHVZLICGMGQ-MRXNPFEDSA-N 283.375 2.297 0 1 CEAF CO[C@@]1(C)c2ccccc2-c2ccc(C(=O)NC(=N)N)cc21 35977627 VEJQXTIXIZYEDK-KRWDZBQOSA-N 295.342 2.200 0 1 CEAF COc1ccc(Cc2nc3[nH]nc(C(C)C)c3c(=O)[nH]2)cc1 70460361 ACNBOGZMRAWXKB-UHFFFAOYSA-N 298.346 2.369 0 1 CEAF CC(C)=CCC/C(C)=C/C=C/C(=O)NC[C@@H](N)CCO 40863798 DYDZAFPFZIJXKB-YWIVNKPASA-N 280.412 2.061 0 1 CEAF COC(=O)[C@H](C)N(c1c(C)cccc1C)[C@@H](C)C(=O)OC 238749210 HRJAGQUOMGUEBG-STQMWFEESA-N 293.363 2.233 0 1 CEAF CC1=C2C[C@@]3(C)[C@H](C)[C@@H](O)CC[C@@H]3C[C@H]2OC1=O 257395799 CIYRSZQQVYGESH-VEQZDLLVSA-N 250.338 2.435 0 1 CEAF endogenous,in-man CCCCNc1nc2ccccc2nc1S(C)(=O)=O 299854742 BEIOABUDCJPTJW-UHFFFAOYSA-N 279.365 2.245 0 1 CEAF Oc1nc(O)c2ccc(COc3ccccc3)nc2n1 587555522 PGVAHRPCOCBKMM-UHFFFAOYSA-N 269.260 2.015 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(C)nn(C)c1F)O2 587386962 NBPWIRLOJIOMTG-LBPRGKRZSA-N 289.310 2.465 0 1 CEAF N=c1cc2nc(-c3cc(F)cc(F)c3O)[nH]c2c[nH]1 587134930 WRVPDSMHZJRTBF-UHFFFAOYSA-N 262.219 2.021 0 1 CEAF CCOC(=O)Cc1c([C@@H](C)O)nc2cccc3c2c1CC3 587211927 MVICPFNGYKWVFK-SNVBAGLBSA-N 285.343 2.492 0 1 CEAF CNC(=O)[C@H]1C[C@@H]1c1nc2cc(Cl)nc(Cl)c2[nH]1 587235143 MBCHIMZYRPZTES-WHFBIAKZSA-N 285.134 2.114 0 1 CEAF CC(C)[C@](C)(O)c1nc2cnc(C(F)(F)F)[nH]c-2n1 586893491 ZOHWDJPSDZRJOW-JTQLQIEISA-N 274.246 2.187 0 1 CEAF Oc1nc(O)c2ccc(-c3cc(F)ccc3F)nc2n1 587368011 GAUPZNUXLMSGNF-UHFFFAOYSA-N 275.214 2.381 0 1 CEAF COc1ncc(F)cc1-c1nc2c(C)cncc2[nH]1 587175728 GEGVFCQEQLCNKZ-UHFFFAOYSA-N 258.256 2.476 0 1 CEAF CCCc1c(O)ccc2c1O[C@@](C)(CNC(C)=O)CC2=O 587471895 WQKVJZOJEJOPCX-MRXNPFEDSA-N 291.347 2.205 0 1 CEAF COc1cc(OC)c2[nH]c([C@@](C)(O)C(C)C)nc2c1 586885267 ATPQBJQDTBOQTP-AWEZNQCLSA-N 264.325 2.444 0 1 CEAF COc1nccc2nc(Cc3cc(N)ccc3F)[nH]c12 587141807 CFKVPSAMDFOKTB-UHFFFAOYSA-N 272.283 2.279 0 1 CEAF COc1ccc2c(c1)C1=NCCN1C(=S)S2 1857584766 MURRZIYBHPBMJM-UHFFFAOYSA-N 250.348 2.148 0 1 CEAF c1ccc(-c2ccns2)c(OCC2=NCCN2)c1 13437843 YYCCOIONTNLQAS-UHFFFAOYSA-N 259.334 2.191 0 1 CEAF Oc1ccc2c(c1)CN1CN2Cc2cc(O)ccc21 13588090 HODILZOQAXCOTA-UHFFFAOYSA-N 254.289 2.396 0 1 CEAF O=C1Cc2ccc(O)cc2/C=N\CCc2cc(O)ccc21 169292314 PNWFFHDUJSJLLU-ZDLGFXPLSA-N 281.311 2.498 0 1 CEAF COC(=O)[C@@H]1C[C@H]2CC[C@H]([C@H]1c1cccc(O)c1)N2C 169335589 VMTFESXXFMFKMW-NGFQHRJXSA-N 275.348 2.132 0 1 CEAF CCOC(=O)c1cccn1[C@@H]1C(=O)N(C)c2ccccc21 206032479 ROLXNMBDPJLBBC-AWEZNQCLSA-N 284.315 2.231 0 3 CEAF COc1cc2c(cc1C)C(=O)O[C@@]21CC(C)(C)C(=O)O1 205097409 NJITUSULIXTUSP-OAHLLOKOSA-N 276.288 2.300 0 1 CEAF O=C(Nc1cnc(-c2ccccc2)cn1)c1cncnc1 1147425313 CNYLKZBGZPSOAP-UHFFFAOYSA-N 277.287 2.186 0 1 CEAF O=c1cc(Cc2c(F)cccc2F)nc(N2CCCC2)[nH]1 3648083 IFKDJKDKRDFFPA-UHFFFAOYSA-N 291.301 2.239 0 1 CEAF C[C@]1(C(=O)O)CCn2c(C(=O)c3ccccc3)ccc21 25998057 COYXTYZCEMYRIC-INIZCTEOSA-N 269.300 2.465 0 1 CEAF O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(Cl)cn1)[C@H]1C=C[C@H]2CC1 103211114 GCAARCZEQAOVRS-VDUILEQBSA-N 288.734 2.437 0 1 CEAF CC(C)(C)OC(=O)c1ccccc1NCC1=NCCN1 26724769 BZZFDOAWNMBVEQ-UHFFFAOYSA-N 275.352 2.056 0 1 CEAF CCCCN(C)C(=O)Cn1cc2c(n1)CCCCC2 20415920 ZQSIJFUDSVUDIE-UHFFFAOYSA-N 263.385 2.411 0 1 CEAF CC(CN(CCO)CCO)(c1ccccc1)c1ccccc1 26012223 ZQHCJYIJWFVFEL-UHFFFAOYSA-N 299.414 2.279 0 1 CEAF COc1ccc(CN2CC[C@@H]3CNCC[C@@H]3CC2=O)cc1 2356817429 DKVWGVUPECSYSX-HUUCEWRRSA-N 288.391 2.043 0 1 CEAF c1ccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)cc1 210729777 MUOUHNBOXJIELS-UHFFFAOYSA-N 280.331 2.462 0 1 CEAF CCOC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@]12C(=O)Nc1ccccc12 653895038 WUPACUZBADWEBM-KOZDUTSQSA-N 283.327 2.262 0 1 CEAF C[C@@H](O)c1ncc(-c2nc3c(Cl)ncnc3[nH]2)s1 587022092 NNIUVSRGPLTENI-SCSAIBSYSA-N 281.728 2.183 0 1 CEAF COc1cccc2c1CCc1cc3c(O)nc(O)nc3nc1-2 587561925 WTBKTJLTOCXKBP-UHFFFAOYSA-N 295.298 2.210 0 1 CEAF Oc1nc(O)c2nc(CSCc3ccsc3)[nH]c2n1 587026104 RKPOKJVGQFRNSH-UHFFFAOYSA-N 294.361 2.259 0 1 CEAF CC(C)(C)OC(=O)Nc1ccc([C@@H](N)N=O)cn1 957756825 SNPNYHSXBAQWBM-VIFPVBQESA-N 252.274 2.152 0 1 CEAF c1ccc(CN2CCN[C@@H]3[C@@H](N4CCCC4)CCC[C@H]32)cc1 169325649 VIKFWHZTTAYIHX-IPMKNSEASA-N 299.462 2.477 0 1 CEAF O[C@]12[C@H]3[C@H]4C[C@@H]5[C@@H]6[C@H]4[C@@H]1[C@H]6[C@@H]([C@@H]35)N2CCc1cccc(F)c1 169357352 FYGREZKTJIXWIH-MGBPQHPCSA-N 297.373 2.129 0 1 CEAF c1cn(-c2ccc(-c3ccc(-c4nn[nH]n4)cc3)nc2)cn1 1857764331 UFXOLUKKSOCVJI-UHFFFAOYSA-N 289.302 2.114 0 1 CEAF O=c1[nH]nc2c(Cc3ccccc3)nc3ccccc3n12 6580949 WGNUGBZSSLNAQB-UHFFFAOYSA-N 276.299 2.162 0 1 CEAF C1=C([C@@]2(C3=NCCN3)COc3ccccc3O2)CCC1 26001879 MTZNHDNNCYKWPW-MRXNPFEDSA-N 270.332 2.309 0 1 CEAF CC(C)CC(=O)C(=O)NCCc1c[nH]c2ccccc12 28765807 XINIKMGOHGJNIH-UHFFFAOYSA-N 272.348 2.442 0 1 CEAF C1=c2ccccc2=CN(Cc2c[nH]c3ccccc23)C1 2356843284 NKJFZTPBHIDRMM-UHFFFAOYSA-N 260.340 2.202 0 1 CEAF O=c1oc(Cc2ccccc2)nn1-c1ccccc1 39240903 MMPCCBGRZYLQGA-UHFFFAOYSA-N 252.273 2.416 0 1 CEAF CCOC(=O)/C=C1\C(=O)Nc2ccc(Br)cc21 34170969 AJEDMQSDWJQCSG-TWGQIWQCSA-N 296.120 2.348 0 1 CEAF CC(=O)Nc1cnc(NC(=O)c2ccccc2O)s1 72108820 UUEXOMSESZYWRZ-UHFFFAOYSA-N 277.305 2.059 0 1 CEAF OC[C@H]1C[C@](O)(c2ccccc2)[C@@H](c2ccccc2)O1 40392727 CLSNKNUDWZOTNV-ZACQAIPSSA-N 270.328 2.397 0 1 CEAF Fc1ccc([C@H]2NNCc3nc4ccccc4n32)cc1 84669331 KCLWLQVJEFTISP-HNNXBMFYSA-N 268.295 2.330 0 1 CEAF O[C@@]12[C@@H]3[C@H]4C[C@@H]5[C@@H]3[C@H]([C@@H]3[C@H]5[C@@H]4[C@H]31)N2Cc1cccc(F)c1 253838879 DUZFRLZTNIIHKJ-RDZGJIMISA-N 283.346 2.086 0 1 CEAF CN(C)CCCN(C)c1ncc2sccc2n1 1143516036 IBRVOBXXHFONLK-UHFFFAOYSA-N 250.371 2.079 0 1 CEAF Cc1cccc2[n+]1[C@@H]1[C@H]3O[C@H](c4ccccc43)[C@@H]1[S@@](=O)N2 299826385 ZPAVLTKGUPNJKP-WUUQAYSMSA-O 299.375 2.108 0 1 CEAF Cc1c(Cn2cncn2)nc2cccc3c2c1CC3 587211769 WGWJRHLHOMSRIX-UHFFFAOYSA-N 250.305 2.282 0 1 CEAF C[C@H](CCc1nc2c(Cl)ncnc2[nH]1)CC(=O)O 587961787 XHTWCCVEJDJUDG-ZCFIWIBFSA-N 268.704 2.050 0 1 CEAF O=C(O)/C=C/C=C/c1nc2cnc(Br)cc2[nH]1 587964810 CLYCGHUZAMFZTE-ZPUQHVIOSA-N 294.108 2.374 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCOC[C@H]1F)O2 587387963 XPPGZHZJJXULOQ-TZMCWYRMSA-N 265.284 2.040 0 1 CEAF COc1cc2[nH]c(C(=O)Cc3ccccc3OC)nc2cn1 587929878 NIVFQQPFEVCUEI-UHFFFAOYSA-N 297.314 2.401 0 1 CEAF N=c1ccc(Cc2nc3cc(C(F)(F)F)ncc3[nH]2)c[nH]1 587254893 SFPUCIDJAIBUKQ-UHFFFAOYSA-N 293.252 2.375 0 1 CEAF Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1C(=O)C(F)F 587649282 GOKDIGQQYOELES-UHFFFAOYSA-N 287.287 2.328 0 1 CEAF CC(C)(C)OC(=O)N[C@@H](c1ccc(F)cc1)[C@H](N)N=O 957653519 FZVJIXRQZYBKEC-WDEREUQCSA-N 283.303 2.443 0 1 CEAF C[C@@]1(c2ccnc(N)n2)NCCc2cc(Cl)ccc21 963391279 RTODJAUADIEHLE-CQSZACIVSA-N 274.755 2.121 0 1 CEAF Cc1nc2c(N)[nH]c(=NCCc3cccs3)nc2s1 1857637968 MCEXUYHFWKYLLR-UHFFFAOYSA-N 291.405 2.115 0 1 CEAF 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3 CEAF COc1cc(C)c(S(=O)(=O)Nc2cc[nH]n2)c(C)c1C 73386189 QNXXKNUZAFFCIM-UHFFFAOYSA-N 295.364 2.144 0 1 CEAF COc1ccc([C@](C)(O)c2nc(=N)[nH]c3ccccc23)cc1 1911578804 OELSGWWDTAMGMR-KRWDZBQOSA-N 295.342 2.307 0 1 CEAF Cc1ccc(N2C[C@H](Cn3sccc3=O)OC2=O)cc1 45255888 LDZSWQXTLQRTSH-GFCCVEGCSA-N 290.344 2.244 0 1 CEAF C/C(C(=O)O)=C1\C=C2C(C)(C)[C@@H]3C[C@@H]3[C@]2(C)OC1=O 147196564 UGRZHFFMGZAMRB-OKLIMVKESA-N 262.305 2.305 0 1 CEAF Nc1nc(N)c2ccc(-c3ccccc3N)cc2n1 141481987 LVJUSLNXDRMERX-UHFFFAOYSA-N 251.293 2.043 0 1 CEAF O=C(O)c1cc2ccc(N3CCCC3)cc2oc1=O 96286380 AZGXIHFVKOMJRL-UHFFFAOYSA-N 259.261 2.091 0 1 CEAF CN(C)c1nc(Cc2ccccc2)cc2c1CCNCC2 299852771 XIAVVRQAPQWNQX-UHFFFAOYSA-N 281.403 2.427 0 1 CEAF O=[S@@](Cc1nc2cc(F)cc(F)c2[nH]1)CC1CC1 586958306 DFADTBKTIBGNNW-GOSISDBHSA-N 270.304 2.500 0 1 CEAF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2cc3ccccc3cc2[nH]1 587969843 ANHGWGCSVVYHCF-CLLJXQQHSA-N 296.282 2.215 0 1 CEAF Cc1c(Br)cc2nc(COCCN)[nH]c2c1C 587244711 JCGUXSUOWUBNNL-UHFFFAOYSA-N 298.184 2.418 0 1 CEAF COc1cc(OC)c2[nH]c(C[C@H](C)N(C)C)nc2c1 587192603 WQYMFXLIKQYOEH-VIFPVBQESA-N 263.341 2.073 0 1 CEAF COC[C@@H](C)[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587441608 LJYWQSSPWHVVTC-UQHVFFSPSA-N 262.305 2.094 0 1 CEAF CCOC(=O)C1=C(OC)OC(=O)C[C@@H]1c1ccccc1 1857549932 QVRVZLVSMTXLIG-LLVKDONJSA-N 276.288 2.138 0 1 CEAF CN1CCN(c2nc3c(F)cccc3n3cccc23)CC1 13766137 MZVKFJCSUPSAKU-UHFFFAOYSA-N 284.338 2.378 0 1 CEAF CNC(=O)[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1 13862754 ABJWYMYTLWBPQC-OLZOCXBDSA-N 266.772 2.121 0 1 CEAF COc1ccc(/N=c2/ssnc2Cl)cn1 169688213 QKPYSTKFIVEJHE-DHZHZOJOSA-N 259.743 2.494 0 1 CEAF Nc1c(CC(=O)O)cccc1C(=O)c1ccc(F)cc1 28771647 DUEFXVAFJBDCDU-UHFFFAOYSA-N 273.263 2.266 0 1 CEAF CCN(CC)c1nc(Cc2c(F)cccc2F)cc(=O)[nH]1 3648081 SSAFINLTVJLGOE-UHFFFAOYSA-N 293.317 2.485 0 1 CEAF NC(=O)c1cc2ccc(O)cc2o/c1=N/c1ccccc1 101414843 HWFCJTQLOXHQHQ-FBMGVBCBSA-N 280.283 2.470 0 1 CEAF O=C(O)c1ccc(O)c(-c2cc(C(=O)O)ccc2O)c1 103266296 VGVSRIHLEXTDBG-UHFFFAOYSA-N 274.228 2.161 0 1 CEAF C[C@@H]1C2=C[C@@H]3[C@H](C[C@]2(C)CC[C@@H]1O)OC(=O)[C@@H]3C 2356573743 YYFKBQHEOQEXAG-OJJZAMTBSA-N 250.338 2.291 0 1 CEAF CC=CC=C[C@@H]1OC(=O)C(CCC(=O)O)=C[C@@H]1C 2356827215 HOICLNORVYVWEJ-JQWIXIFHSA-N 250.294 2.471 0 1 CEAF CC1=C[C@H](O)[C@@H]2C[C@H](C)CC[C@@H]2[C@@]1(C)C(=O)CCO 2356852278 QOTPZDXCMPNKJZ-TZHJVIJJSA-N 266.381 2.317 0 1 CEAF COc1cccc(Nc2ncnc3ccncc23)c1N 29133865 XWYZBBVWCBKIKG-UHFFFAOYSA-N 267.292 2.359 0 1 CEAF COCCNC(=O)[C@H]1CCCN(Cc2ccccc2)CC1 61930992 LFEMEQPOJFSFFF-INIZCTEOSA-N 290.407 2.051 0 3 CEAF COc1cccc(N2CCC[C@@H]2CNC(=O)C2CC2)c1 66066081 FMUSHRPGWKZZRC-CQSZACIVSA-N 274.364 2.190 0 1 CEAF Cc1ccccc1-c1nc(CN2CCN(C)CC2)co1 72139948 LAZLDDCFGLZADA-UHFFFAOYSA-N 271.364 2.397 0 1 CEAF CCCCn1c(=O)c2nc(C(=O)O)cn2c2ccccc21 34216325 ROVKKJPSLSYCAW-UHFFFAOYSA-N 285.303 2.148 0 1 CEAF C[S@@](=O)C[C@H](O)c1cc2cc3c(cc2s1)OCO3 198409484 FWPLFTRUTJODKP-DCXZOGHSSA-N 284.358 2.042 0 1 CEAF O=C1[C@@H]2[C@@H]3[C@@H]4C[C@@H]2[C@H]2[C@@H]1[C@@H]([C@H]42)C31SCCS1 195459428 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299831412 DSJZUTUOEXFXBY-UHFFFAOYSA-N 268.309 2.295 0 1 CEAF O=C1C[C@H](Sc2c(F)c(F)c(F)c(F)c2F)N1 299871611 YWBQNXDQOIXGKU-VKHMYHEASA-N 269.194 2.320 0 1 CEAF CN[C@H]1CCN(c2ccnc(N[C@@H]3C[C@H]4CC[C@H]3C4)c2)C1 299870426 WGDVNAMQYXMAJQ-RZLSGREXSA-N 286.423 2.480 0 1 CEAF Nc1nc(-c2ccco2)nc2cn(-c3ccccc3O)nc12 653853959 KBVHSEZTMVRCNH-UHFFFAOYSA-N 293.286 2.363 0 1 CEAF O=C(CCc1nc2cnnc(O)c2[nH]1)c1ccc(F)cc1 587162684 KOZRJBIRAXFNLL-UHFFFAOYSA-N 286.266 2.013 0 1 CEAF Nc1ncccc1Cc1nc2cc(Cl)ncc2[nH]1 587253891 NLMYHGWSIDBTLI-UHFFFAOYSA-N 259.700 2.179 0 1 CEAF COC(=O)c1ccc2nc([C@@H]3CC(=O)OC3(C)C)[nH]c2c1 586910131 OAOCNXNTLMEKGR-VIFPVBQESA-N 288.303 2.159 0 1 CEAF Cc1cncc2nc(-c3cc(N)c(N)cc3F)[nH]c12 587137409 YVWGFAZGRUOZND-UHFFFAOYSA-N 257.272 2.237 0 1 CEAF Nc1cc2nc(-c3ccccc3/C=C/C(=O)O)[nH]c2cc1N 586881856 ZVIIKABNJYPNFB-AATRIKPKSA-N 294.314 2.492 0 1 CEAF COc1nccc2[nH]c(-c3cccnc3N(C)C)nc12 587196421 VIUDIKZRGUZVAL-UHFFFAOYSA-N 269.308 2.095 0 1 CEAF COc1cc(OC)c2[nH]c([C@H](O)C3CCOCC3)nc2c1 586913802 OZEGSZUIDOOEET-CQSZACIVSA-N 292.335 2.040 0 1 CEAF O=C1CSC[C@H](c2nc3cc(Cl)c(F)cc3[nH]2)N1 587044384 VEGUIUAVPRLUMX-SECBINFHSA-N 285.731 2.260 0 1 CEAF Oc1ncnc2[nH]c(CCc3ccccc3Cl)nc12 587059073 MNUWNTJAFVQJSD-UHFFFAOYSA-N 274.711 2.497 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnc(O)s1)O2 587414250 SFTUPDCUAUIPHW-JTQLQIEISA-N 276.317 2.446 0 1 CEAF NCCC[C@H](N=O)c1ccc2c(c1)OCCCO2 957768787 VOHOHXAJYWWNMV-NSHDSACASA-N 250.298 2.394 0 1 CEAF Cc1ccc(-n2[nH]c(C)c(CCC(=O)O)c2=O)cc1C 958527435 CZVSYYPJYZYTAZ-UHFFFAOYSA-N 274.320 2.108 0 1 CEAF COc1ccc2sc(C(N)=O)c(SCC(=O)O)c2c1 13603756 IZSFAUHIBQUIBH-UHFFFAOYSA-N 297.357 2.186 0 1 CEAF Cc1cc(O)cc2ncn(-c3ccc(O)cc3)c(=O)c12 13685464 WELNOLGZOJEAHM-UHFFFAOYSA-N 268.272 2.105 0 1 CEAF CC[C@H](C)NC(=O)c1ccc2c(c1)NC(=O)C(C)(C)O2 206490783 CIBUYQRJBGGKJH-VIFPVBQESA-N 276.336 2.324 0 3 CEAF COc1c(O)cc2c(c1O)C(=O)c1c(coc1C)[C@@H]2OC 2356328062 NXNYUMHIAQCFFJ-CQSZACIVSA-N 290.271 2.288 0 1 CEAF C[C@H](CO)[C@@H]1C=CC[C@@](C)([C@H](CO)c2ccccc2)N1 2356331529 YSUCNWVIMFLBPV-SIXLDLHFSA-N 275.392 2.068 0 1 CEAF O=C1CCC(c2ccc(-n3cc[nH]c3=S)cc2)=NN1 29211242 BVFRQAZXGJXATP-UHFFFAOYSA-N 272.333 2.149 0 1 CEAF CCc1cnc(N2CCN(Cc3cccc(O)c3)CC2)nc1 66075959 HWVDQAMSOFAJMI-UHFFFAOYSA-N 298.390 2.067 0 1 CEAF Cn1cc(-c2csc([C@](C)(O)c3cccnc3)n2)cn1 61895563 NFAYQQILELUYSQ-CQSZACIVSA-N 286.360 2.194 0 3 CEAF Nc1ccc(C2=N[C@H](C(=O)OCc3ccccc3)CO2)cc1 49111532 APRCVGGJPQWMHB-HNNXBMFYSA-N 296.326 2.158 0 1 CEAF CCOCCOc1ccc(C(=O)CCN(C)C)cc1 42965586 YVMIKURCTBEMCU-UHFFFAOYSA-N 265.353 2.236 0 1 CEAF C[C@H](O)CCCC=CC[C@H](O)C=CC=CC(=O)O 2356430157 OEZQQSZLPKFDKK-STQMWFEESA-N 254.326 2.042 0 1 CEAF CC=CC=CC=C(C)[C@@H]1OC[C@H](C)[C@H](OC)[C@@H]1O 2356722683 NJHBZNNZXUXYMD-AJNGGQMLSA-N 252.354 2.476 0 1 CEAF CCCCC1=C[C@H](C2=NO[C@@H](CO)C2)C(Cl)=N1 49757004 FZELEXINPKAGPX-NXEZZACHSA-N 256.733 2.465 0 1 CEAF O=C(c1ccc(F)cc1)N1CCN2C(=O)c3ccccc3[C@@H]12 299860721 HAFPMWMEAQTFQI-HNNXBMFYSA-N 296.301 2.436 0 1 CEAF O=C(O)CCN1CCC[C@@H]1Cc1c(F)cccc1F 299862908 OACIWGFRDCHSRF-SNVBAGLBSA-N 269.291 2.446 0 1 CEAF O=c1ccn(-c2cc(-c3ccccn3)ccn2)cc1O 653856875 XNTYTZUAWNZFBW-UHFFFAOYSA-N 265.272 2.000 0 1 CEAF COc1cc2nc(C[C@@H](C)N(C)C)[nH]c2cc1F 587192557 VMPZTTQZVZYMCX-MRVPVSSYSA-N 251.305 2.203 0 1 CEAF COc1cc2nc(C[C@@H]3CCC(=O)[C@H]3C)[nH]c2cn1 587963851 UOGIKGSXGMIXQZ-IUCAKERBSA-N 259.309 2.124 0 1 CEAF O=[S@@](Cc1nc2cc(Cl)cnc2[nH]1)CC1CC1 586960569 VVIVEWHUVFHLSD-QGZVFWFLSA-N 269.757 2.270 0 1 CEAF Brc1ccc2nc(C3=COCC3)[nH]c2n1 586912533 FVHPNSCZWKOLPF-UHFFFAOYSA-N 266.098 2.482 0 1 CEAF COC(=O)CC[C@H](N)c1nc2cc(C)cc(C)c2[nH]1 587259667 LONBVMDYZHFKLZ-JTQLQIEISA-N 261.325 2.133 0 1 CEAF Clc1ncc(-c2nc3cnc(Cl)[nH]c-3n2)cn1 587085861 LHZDTYYRSGXBRE-UHFFFAOYSA-N 267.079 2.068 0 1 CEAF COC(=O)c1ccc2nc([C@H]3C[C@@H]3C(F)(F)F)[nH]c2n1 587092365 FGKWFLIXODDBGN-WDSKDSINSA-N 285.225 2.410 0 1 CEAF CC(=O)c1ccccc1NC(=O)[C@@](C)(O)C(F)(F)F 13808644 SMXNIGNRSAIKMW-LLVKDONJSA-N 275.226 2.141 0 1 CEAF CCOC(=O)[C@@H]1C(C)=Nc2ncnn2[C@@H]1c1cccs1 169690590 MJXIHJLOVKCYGN-GHMZBOCLSA-N 290.348 2.214 0 1 CEAF CC1=CC(=O)N[P@](=O)(Oc2ccc(Cl)cc2)N1 6591424 MQDHGUHGLZWJBB-QGZVFWFLSA-N 272.628 2.450 0 1 CEAF CC(C)(C)c1ccc2c(c1)OC[C@@H](C1=NCCN1)O2 27986327 DYTDNOSKGHPBFZ-ZDUSSCGKSA-N 260.337 2.126 0 1 CEAF COC(=O)C1=C(c2cccc(Cl)c2)[C@@H]2CC[C@@H]1N2 101097414 QWJBNDKIQHTZLV-QWRGUYRKSA-N 263.724 2.401 0 1 CEAF CC[C@@H](C[C@H]1COC(N)=N1)Oc1cc(F)c(F)cc1F 117264155 XHSHATWJQYFSMN-YUMQZZPRSA-N 288.269 2.365 0 1 CEAF CCCOc1cc(OC)c(C[C@H](C)N)cc1OC 27755825 YORRDSMCIGRARV-JTQLQIEISA-N 253.342 2.382 0 1 CEAF CC(=O)[C@H](C)/C=C/C=C(\C)[C@@H]1CN[C@@H](C(C)=O)[C@@H]1C(C)=O 27186410 QCWWPGLSDXPMGG-IGEGAUASSA-N 291.391 2.096 0 1 CEAF CC1=C2CC[C@H](C)[C@@H]3CCC(=O)O[C@]3(C)[C@@H]2OC1=O 2356477111 XAQSXFAVDKSCKX-BUWBAVOPSA-N 264.321 2.370 0 1 CEAF COCCCOc1cc(N)c2c(c1)N(C(C)C)CN2 64446522 HDRVSVXSDAHUAC-UHFFFAOYSA-N 265.357 2.282 0 1 CEAF Brc1ccc(N2O[C@H]3C=C[C@@H]2C3)nc1 73195576 AZQJWEUYDDZNMM-BDAKNGLRSA-N 253.099 2.293 0 3 CEAF Clc1cc(NCc2ccncc2)n2nccc2n1 40913736 ILLCAVSBXHSMIY-UHFFFAOYSA-N 259.700 2.390 0 1 CEAF Cc1cccc(COc2ccc(F)c(C(N)=O)c2F)n1 49071873 BEBYBVRNCFGENC-UHFFFAOYSA-N 278.258 2.346 0 1 CEAF CCOc1ccccc1OC[C@@H]1CN(C2CC2)CCO1 40828253 JHVRTLDYCNJLBX-AWEZNQCLSA-N 277.364 2.327 0 1 CEAF CCc1cc2c(c(C(F)(F)F)c1)C(=O)N[C@H]1CNC[C@H]21 95587306 ZGBJXYZTHWMREU-KOLCDFICSA-N 284.281 2.067 0 1 CEAF COC(=O)/C=C/c1ccc(O)c(C[C@H]2OC2(C)C)c1 238754278 JNCPSHKLTOZSEA-VUDGCMKMSA-N 262.305 2.298 0 1 CEAF O=C(NCc1nc2cc(F)c(F)cc2[nH]1)c1cscn1 587028247 NLGRNNYPSMJTDU-UHFFFAOYSA-N 294.286 2.228 0 1 CEAF O=C(NCC1CC1)n1ncc2ccc(Cl)cc2c1=O 587652921 OEXFNNFUOZVSDF-UHFFFAOYSA-N 277.711 2.018 0 1 CEAF Cc1cc2nc(CC3OCCO3)[nH]c2cc1Cl 586906820 AJLXAYNQZBINCP-UHFFFAOYSA-N 252.701 2.440 0 1 CEAF COC(=O)c1c[nH]c2ncc(-c3ccncc3)cc12 1239609479 FNFXTMMVVUNWTK-UHFFFAOYSA-N 253.261 2.412 0 1 CEAF CC(=O)OC[C@]12CC[C@H](O)[C@]1(C)CC[C@@H]1[C@@H]([C@@H]2O)C1(C)C 2356387746 GOXFTFFAECYLDT-WQKXAZGZSA-N 296.407 2.124 0 1 CEAF Cc1ccc2c(n1)N(C)[C@@H](CO)CCN(CCC(C)C)C2 2356293582 IVSTWUYTMHHKBS-MRXNPFEDSA-N 291.439 2.439 0 1 CEAF COc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)O)cc1 100808839 RVWGVVNUECLEFH-JYILRKAJSA-N 287.315 2.157 0 1 CEAF CCOC(=O)[C@]1(C)CCN1C(=O)c1ccc(C)cc1 61896104 YORMVUUAARMRDN-HNNXBMFYSA-N 261.321 2.163 0 3 CEAF CC(C)C[C@H](N)[P@](=O)(O)[C@@H](N)Cc1ccccc1 28702281 MCPYORNYPDDURT-CHWSQXEVSA-N 270.313 2.115 0 1 CEAF CCCCCC[C@H]([C@@H](C)O)n1cnc(C(N)=S)c1 28219681 CKLBUNSJJOUKIA-ZYHUDNBSSA-N 269.414 2.410 0 1 CEAF Cc1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](O4)[C@@H]3C2=O)cc1Cl 29127210 AEVDLYOOKZEEDV-FNFFVJSTSA-N 291.734 2.315 0 1 CEAF COc1ccc2ccn(CCN3CCCN(C)CC3)c2c1 22939917 CMWFEICEOIMHLX-UHFFFAOYSA-N 287.407 2.287 0 1 CEAF CC(=O)c1cccc(-c2cnc3[nH]c(=O)n(C)c3c2)c1 73315489 MUIUGGDCURXICD-UHFFFAOYSA-N 267.288 2.131 0 1 CEAF Oc1ccc(Cn2cc(-c3ccc(O)cc3)nn2)cc1 73138901 ZXBJTQQYQSGEJY-UHFFFAOYSA-N 267.288 2.405 0 1 CEAF O=P(O)(O)COc1cccc2c1-c1ncsc1C2 45338071 SMDILGWFXDZUOB-UHFFFAOYSA-N 283.245 2.228 0 1 CEAF in-vitro O=C(NCCCc1ccccc1)[C@H]1[C@@H]2C=C[C@H](C2)[C@H]1C(=O)O 195442205 IKFYJFIRVYEOFG-LVQVYYBASA-N 299.370 2.258 0 1 CEAF CC(C)=CCC[C@H](C)C/C=C/C(=O)NC[C@@H](N)CCO 40395303 BHXGDBUBPJCRLN-WSQYCBKMSA-N 282.428 2.141 0 1 CEAF CC[C@H](C)C1=C[C@H]2C(C(F)(F)F)=CC(=O)N[C@H]2C=C1N 195022120 NGMUWXAXOBQUEN-DXBFQKDVSA-N 286.297 2.418 0 1 CEAF NCCC[C@H](Cc1cn([C@@H]2C[C@@H]3CC[C@@H]2C3)cn1)C(=O)O 144080615 MSFPTFZXHMPOFF-RGCMKSIDSA-N 291.395 2.226 0 1 CEAF CC(C)C(=O)[C@]12C=C(C(=O)O)CC[C@H]1[C@H](C)C[C@@H]2O 238782131 DPAPFQJDXGYKDD-CKRXIKOQSA-N 266.337 2.020 0 1 CEAF Cc1ccc2c(c1)[C@@H]1CS(=O)(=O)N(CC(C)C)CN1C2 96020141 KWHGWWASPCQPIX-HNNXBMFYSA-N 294.420 2.111 0 3 CEAF Cc1cccc(CN2[C@@H]3[C@H]4[C@@H]5[C@@H]6[C@@H]7C[C@H]([C@@H]3[C@@H]7[C@]52O)[C@H]64)c1 261183172 WNZTZQOHCVVVDM-LGBJRNMMSA-N 279.383 2.256 0 1 CEAF Cc1cccc(CSc2nc3c(O)nc(N)nc3[nH]2)c1 653880696 XTQPIMUKZFTRHV-UHFFFAOYSA-N 287.348 2.241 0 1 CEAF Oc1nc(O)c2nc([C@@H]3C[C@@]34CCc3ccccc34)[nH]c2n1 586888551 KSAADQHNBYPXFS-MGPLVRAMSA-N 294.314 2.136 0 1 CEAF COC(=O)[C@]1(C(C)C)CC(=O)c2cc(C)cc(N)c2O1 587401785 YKIMBQXRPZHBRC-OAHLLOKOSA-N 277.320 2.110 0 1 CEAF N[C@@H](Cc1c[nH]c2ccc(F)cc12)c1nc2cncnc2[nH]1 587174531 KEOLMXQBMHZWNT-NSHDSACASA-N 296.309 2.216 0 1 CEAF Nc1cc2nc(Cc3csc4nccn34)[nH]c2cc1N 587039962 HRJYBFNCPFLBJV-UHFFFAOYSA-N 284.348 2.027 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)([C@@H](C)N=O)[C@@H](C2)C3=O 587431177 ZFFWFPAQIAFGCP-IMIVBSTGSA-N 261.277 2.356 0 1 CEAF CO[C@H](C)COC1CCC(c2nc3ncc[nH]c-3n2)CC1 587952324 OTSPWLLTXOBRBY-VOMCLLRMSA-N 290.367 2.382 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@@H](O)[C@@H](C)C1)O2 587405677 YBEWSSYRMYKTOO-OWRWGESLSA-N 275.348 2.462 0 1 CEAF COc1cc2c3c(c1)O[C@@]1(CC=Cn4ccnc41)[C@@H](C2)C3=O 587436284 NBUYCUKEQXEVHO-SJCJKPOMSA-N 294.310 2.409 0 1 CEAF CC1(C)[C@@H]2Cc3cc4c(O)nc(O)nc4nc3[C@H]1C2 587562343 XODGZCYRDCKOOZ-VXNVDRBHSA-N 257.293 2.122 0 1 CEAF COc1cc2c3c(c1)O[C@H](CCC[C@H](C)O)[C@@H](C2)C3=O 587449908 KCBAMMMXNQQLBG-ZWKOPEQDSA-N 276.332 2.362 0 1 CEAF O=C(O)CSc1ncccc1-c1nc2ncccc2[nH]1 586968176 LETFASYRDKQWKV-UHFFFAOYSA-N 286.316 2.197 0 1 CEAF CC(C)(C)OC(=O)NC1([C@H](N)N=O)CCCCC1 957673108 WLBJFCDNABXWEY-SECBINFHSA-N 257.334 2.265 0 1 CEAF CC(C)c1nn(C)c2c1[C@@](C)(c1ccccn1)NCC2 962915951 IITYEYCPBLKPNO-MRXNPFEDSA-N 270.380 2.348 0 1 CEAF Cc1cc2c(cc1O)[C@@](C)(CC1CC1)N[C@H](C(=O)O)C2 963513236 ZRMGGOVCJNSQRJ-XJKSGUPXSA-N 275.348 2.315 0 1 CEAF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1 19205460 YFXJUIWJFZNYHD-BENRWUELSA-N 253.298 2.494 0 1 CEAF CC(C)(C)/N=c1\c(O)c(O)\c1=N/c1ccc2ncccc2c1 13806339 ZAYRXKOSUMOIBP-AXPXABNXSA-N 295.342 2.453 0 1 CEAF CCOC(=O)C(=O)Nc1ccccc(-c2ccccc2)c1=O 169316488 DDQBLWSFUFZVHB-UHFFFAOYSA-N 297.310 2.215 0 1 CEAF CSc1nnc(Cc2ccc3c(c2)OCO3)o1 1378630 NKSSDGLDLHUVEB-UHFFFAOYSA-N 250.279 2.111 0 3 CEAF COCCNC(=O)CCSCc1ccccc1F 2953798 UYYQPPHHZVGRGY-UHFFFAOYSA-N 271.357 2.212 0 3 CEAF CCCc1nnc(O)c2c1nnn2Cc1ccccc1F 6746502 VIMVTVOEXJASHR-UHFFFAOYSA-N 287.298 2.067 0 3 CEAF CN[C@H]1CCN(c2ccnc(NC3CCCC3)c2)C1 116601821 FYWWTWHYFTWIRD-ZDUSSCGKSA-N 260.385 2.234 0 1 CEAF CC(C)OC(=O)NC1=N[C@H](c2ccccc2F)CN1C 27704959 JFPGYYZVFPCMPH-LBPRGKRZSA-N 279.315 2.303 0 1 CEAF COc1cc2c(cc1C)C1=C(C)C(=O)O[C@@H]1[C@H](O)[C@H]2C 1610064 AJHWXDOGSHYCBR-SVGYWBMUSA-N 274.316 2.181 0 1 CEAF biogenic C[C@H]1CC(=O)[C@]23CCCN4CCC[C@@]42C(=O)C[C@@H]3C1 36457626 IAONZBWPDVCHOX-KOZAUXTDSA-N 261.365 2.189 0 1 CEAF COC(=O)c1nc(C2CC2)n(-c2ccc(F)cc2)n1 72181353 NSZCTAKEXVDNBB-UHFFFAOYSA-N 261.256 2.070 0 1 CEAF O=C1C(c2ccccc2)=[N+]([O-])c2cc3c(cc21)OCO3 45257701 YXKZMCNSRULCJN-UHFFFAOYSA-N 267.240 2.243 0 1 CEAF CNS(=O)(=O)c1ccccc1-c1ccc(F)cc1 145440780 DQOQRYGCUMYSQW-UHFFFAOYSA-N 265.309 2.401 0 1 CEAF O=c1[nH]cnc2c1[C@@H]1CCCN1C(=S)N2c1ccccc1 96935391 RSSARZNFICKGAI-NSHDSACASA-N 298.371 2.343 0 1 CEAF O=C1[C@H]2CN(Cc3ccncc3)C[C@@H]2CN1c1ccsc1 299841825 WANGWNSHGBCIGH-HIFRSBDPSA-N 299.399 2.238 0 1 CEAF O=C1CSC[C@H](c2nc3ccc(Cl)cc3[nH]2)N1 587043834 NTHKHJSYPNIJQS-SECBINFHSA-N 267.741 2.120 0 1 CEAF CC1(C)OC(=O)C[C@@H]1c1nc2cncc(Cl)c2[nH]1 586906779 QUAPNLMEIWVYFY-ZCFIWIBFSA-N 265.700 2.420 0 1 CEAF CN[C@@H](c1cccnc1)c1nc2c(F)cnc(Cl)c2[nH]1 587225849 YORRJAJUDPDNFE-VIFPVBQESA-N 291.717 2.454 0 1 CEAF Fc1cccc2c(-c3nc4ncncc4[nH]3)n[nH]c12 587177385 GUYHFUMFTYXZAL-UHFFFAOYSA-N 254.228 2.035 0 1 CEAF Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1-c1cnn(C)c1 587651115 KYUKWHKVXHQSML-UHFFFAOYSA-N 289.360 2.280 0 1 CEAF N=c1nc2nc(-c3ccc(OC4CCC4)cc3)[nH]c2c[nH]1 587951177 KKWCYSNRPYRJTI-UHFFFAOYSA-N 281.319 2.364 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CCN(C)C)O2 587388141 WVSFBFWMYRICOI-HNNXBMFYSA-N 262.353 2.253 0 1 CEAF O=C1CSC[C@H](c2nc3cnc4ccccc4c3[nH]2)N1 587042514 LCFYOQSVLHYVOL-LLVKDONJSA-N 284.344 2.015 0 1 CEAF O=[S@@](Cc1nc2cncc(Cl)c2[nH]1)CC1CC1 586958390 FCEBDPAQZPHRGS-QGZVFWFLSA-N 269.757 2.270 0 1 CEAF C/C=C\[C@@](O)(C(=O)O[C@H]1CN2CCC1CC2)C1CCCC1 5954612 KFIKGORTYFCONO-RFIQORGWSA-N 293.407 2.121 0 1 CEAF O=c1oc2ccc(O)cc2n1Cc1cccc(O)c1 64549532 NPHKVDSSFDCMAF-UHFFFAOYSA-N 257.245 2.054 0 1 CEAF CC1(C)[C@@H]2CC[C@]1(C)[C@@H](NC(=O)CCN1CCOCC1)C2 105510316 YXXRVERJCNRUEY-JKIFEVAISA-N 294.439 2.040 0 1 CEAF CC(C)CSc1cncc(OS(C)(=O)=O)c1 103180091 LYMOUSZDUXXWAH-UHFFFAOYSA-N 261.368 2.168 0 1 CEAF CSc1nc(SC)n2ncc(Br)c2n1 26494631 PODAWJXIXHJPAY-UHFFFAOYSA-N 291.199 2.331 0 1 CEAF CN1[C@@H]2CC[C@@H]1CC(OC(=O)c1nn(C)c3ccccc13)C2 101229116 NJEHWAUFGBCNMZ-VXGBXAGGSA-N 299.374 2.355 0 1 CEAF CCc1cc2c(=O)n3cc(C(=O)OC)ccc3nc2s1 27992443 JKRMUNYQCDHZFB-UHFFFAOYSA-N 288.328 2.258 0 1 CEAF CCOC(=O)c1c(SC)nc(C(F)(F)F)oc1=N 27761030 UZJFFJRWVLYIFY-UHFFFAOYSA-N 282.243 2.071 0 1 CEAF CC1(C)C[C@@H]2[C@H](O)c3cncc(O)c3[C@](C)(O)[C@H]2C1 2356515291 JIIQTQADQWROKF-LGRMDKJXSA-N 263.337 2.094 0 1 CEAF CCO[C@]1(C)CC[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(C)=CC[C@]21O 2356579310 XQRDLQSREIYMDZ-FVMKKRNSSA-N 294.391 2.450 0 1 CEAF CO[C@@H]1CC[C@@H]2[C@@H]3Cc4cccc5c4[C@]2(CCN3C)[C@@H]1O5 89465095 TVKLAUXNUZFODG-VVMVDLBUSA-N 285.387 2.371 0 1 CEAF CN(C)c1ccc(-c2nc3ccc(F)nc3o2)cn1 95563398 POVJSNJERXIMBX-UHFFFAOYSA-N 258.256 2.490 0 1 CEAF Brc1ccc([C@@H]2C[C@H]3CC[C@H]2N3)cn1 253697818 GHTXQOXSFHBVIU-KXUCPTDWSA-N 253.143 2.452 0 1 CEAF COc1c(F)ccc(F)c1-c1nc2cc(=N)[nH]cc2[nH]1 587132639 GPSBPGWVKBLEGU-UHFFFAOYSA-N 276.246 2.324 0 1 CEAF C[C@H](O)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587612432 VIYJWWSZFWQRGU-UOWOHEGISA-N 286.283 2.103 0 1 CEAF O=C(O)c1ccc2nc(-c3cccc(CO)c3)[nH]c2c1 586894885 FUPCYJWYCVFCOM-UHFFFAOYSA-N 268.272 2.420 0 1 CEAF COc1ccc2c(c1)C1(CC(O)C1)N(C(C)C)CC2 962088693 GQFCKMBYTRNDFO-UHFFFAOYSA-N 261.365 2.312 0 1 CEAF CCc1ccc2c(c1)[C@@]1(NCCc3ccc(O)cc31)C(=O)N2 963331328 YVXKJSVBKCLSIB-GOSISDBHSA-N 294.354 2.296 0 1 CEAF COc1ccc(C[C@H]2NC(=O)c3ccccc3N2C)cc1 15261951 JSVJSRPGSXVCGE-INIZCTEOSA-N 282.343 2.444 0 1 CEAF N=C(N)N1CCn2c3c(c4cccc(c42)C1)CCCC3 169316397 ZMCSHAAULDJRPZ-UHFFFAOYSA-N 268.364 2.229 0 1 CEAF COC(=O)/C(C)=C/[C@H](C)C[C@H](C)C[C@@](C)(O)[C@@H](C)O 169358052 CKWFXHNQQBEUKJ-BTTPMUJHSA-N 272.385 2.290 0 1 CEAF COc1cccc(-c2cncnc2-n2ccnc2)c1 4239480 SOCLAGBUSCMGHL-UHFFFAOYSA-N 252.277 2.338 0 1 CEAF Cc1ccc(Nc2snc(O)c2C(=N)NO)cc1 101087864 ABPNIXLAGUMYGJ-UHFFFAOYSA-N 264.310 2.205 0 1 CEAF NCc1c(N)nc(N)nc1-c1ccc(Cl)cc1Cl 27183674 ZZQKOJGNIUHMTI-UHFFFAOYSA-N 284.150 2.074 0 1 CEAF CCOC(=O)[C@@H]1C[C@H](OSC)[C@H]2OC(C)(C)O[C@@H]2C1 2356727632 QIVDTEXMOMKCRS-VLEAKVRGSA-N 290.381 2.143 0 1 CEAF O=C1NC[C@@H]2c3c(cccc31)CCN2C(=O)c1ccccc1 45357146 AEIOPNXCPINKMQ-OAHLLOKOSA-N 292.338 2.170 0 1 CEAF CCC[C@H](O)C[C@H](O)CCc1ccc(OC)c(O)c1 238779124 HFYJJEQLJNVHJB-QWHCGFSZSA-N 268.353 2.245 0 1 CEAF CCOC(=O)/C=C\n1cnc(-c2cc(F)cc(F)c2)n1 144506164 SYPOKAQNAQDUMA-ARJAWSKDSA-N 279.246 2.257 0 1 CEAF Cc1cc2nc(O)sc(=NC3CCCCC3)n2n1 299846673 XOZFBXFTKNCESN-UHFFFAOYSA-N 264.354 2.038 0 1 CEAF Nc1ccc(-c2nc3c(N)ncnc3[nH]2)c(C(F)(F)F)c1 587095467 FWBHATUGGLJEES-UHFFFAOYSA-N 294.240 2.203 0 1 CEAF Cc1nccc2[nH]c([C@@H](O)c3cccc(O)c3)nc12 586890692 LSWPBMPNXZAMKY-ZDUSSCGKSA-N 255.277 2.054 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccnc(C)n1)O2 587393483 HNMLHELKNPQOLR-CQSZACIVSA-N 269.304 2.382 0 1 CEAF N=C(N)c1ccc2nc(-c3cccc(NC(N)=O)c3)[nH]c2c1 587241379 BPNMDAMOBHHSFP-UHFFFAOYSA-N 294.318 2.005 0 1 CEAF CN(C)c1ccc(-c2nc3cc4[nH]c(O)nc4cc3[nH]2)nc1 587194770 NVKPSBIKMITODY-UHFFFAOYSA-N 294.318 2.273 0 1 CEAF O=C(Cc1cc2c3c(cccc3n1)CC2)Nc1ncccn1 587214342 YCABXUAXCFDGOM-UHFFFAOYSA-N 290.326 2.305 0 1 CEAF c1ncc2nc(-c3csc([C@@H]4CCCO4)n3)[nH]c2n1 587016393 LABNODANKWPHKI-VIFPVBQESA-N 273.321 2.328 0 1 CEAF C=C1NN(CC(=O)O)C(=O)N1c1ccc(C(C)(C)C)cc1 957698210 MZIZIKUJPPIMRV-UHFFFAOYSA-N 289.335 2.287 0 1 CEAF NC(=O)c1c(F)ccc2nc(-c3ccccc3)[nH]c12 1857616759 DHHKRAAWSDPAOC-UHFFFAOYSA-N 255.252 2.468 0 1 CEAF CCOC(=O)NCCCCC(=O)NCc1ccccc1 220494873 KMWXIFXDUMFNQF-UHFFFAOYSA-N 278.352 2.219 0 1 CEAF Nc1ccc(S(=O)(=O)c2ccc(N)cc2Cl)cc1 5933344 UXLUSWHFLRKFFZ-UHFFFAOYSA-N 282.752 2.337 0 1 CEAF CC1=NNC(=O)[C@@H]2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@H]3CC[C@@H]12 5539473 FAZUSOGHZUUPDW-DOGFAARBSA-N 290.407 2.322 0 1 CEAF CC(C)CNC(=O)C[C@H]1CCc2cc3c(cc2O1)OCO3 15204169 FRGQLOUOISJEOS-GFCCVEGCSA-N 291.347 2.271 0 1 CEAF Cc1nc(-c2ccc(P(=O)(O)O)o2)c(CC(C)C)o1 169321405 UVNROFSUSGLIFF-UHFFFAOYSA-N 285.236 2.245 0 1 CEAF O=P(O)(O)O[P@](=O)(O)OCC=C1CCCCC1 13551814 QUTBLCAVPGVKSW-UHFFFAOYSA-N 286.157 2.103 0 1 CEAF NCC[C@@]12N[C@@H](Cc3ccccc31)c1ccccc12 26012300 FRGNWIPYAKQYQL-DLBZAZTESA-N 250.345 2.479 0 1 CEAF NC1=NC[C@H](c2ccccn2)[C@@H]1c1ccc(F)cc1 1622321 JZSQXHGUNCACPO-OCCSQVGLSA-N 255.296 2.459 0 1 CEAF C[C@H](c1cc2ccccc2s1)N(O)C(=O)NCCO 3893866 XFFOHYIARWNWEB-SECBINFHSA-N 280.349 2.355 0 1 CEAF C[C@H]1CCC[C@@H](NC(=O)CSc2nccn2C)[C@@H]1C 4005364 YENXFBVWKQCNKA-QJPTWQEYSA-N 281.425 2.453 0 1 CEAF N=C(N)c1cc(C(=N)N)c2cc(-c3ccccc3)[nH]c2c1 6116685 BUOYTFVLNZIELF-UHFFFAOYSA-N 277.331 2.403 0 1 CEAF C[C@@H]1C[C@H](O)[C@@H]2[C@H](C=C[C@@]3(C)OCCC(=O)[C@@]23C)C1 2356450552 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C=C=Cn1c(=O)n(-c2ccc3c(c2)OCO3)c2ncccc21 139091658 PWVPHGDXXWKBFE-UHFFFAOYSA-N 293.282 2.172 0 1 CEAF CCCCCCSc1nc2[nH]cnc(=O)c2[nH]1 140482831 YYTRWIIGMOZPJB-UHFFFAOYSA-N 252.343 2.319 0 1 CEAF CC1(C)CC[C@@H](O)[C@@]2(C)[C@H]1CC(=O)C[C@]21C=CC(=O)O1 238760296 IPELMMVREMPOCE-UAXWRAGISA-N 278.348 2.005 0 1 CEAF OC[C@]12CC[C@H](C1)[C@H](n1cnc3c(=S)[nH]cnc31)C2 299827382 GISDVNVWVFSCCT-JRKPZEMJSA-N 276.365 2.212 0 1 CEAF CCOc1n[nH]c(-c2nc3cncc(OC)c3[nH]2)c1Cl 587065470 RFIGCDHLRVLUHY-UHFFFAOYSA-N 293.714 2.409 0 1 CEAF Cc1[nH]c2cc(F)ccc2c1CN1CCN(C)CC1 587636957 QUCKWJYVMJFDHS-UHFFFAOYSA-N 261.344 2.363 0 1 CEAF O=C(O)[C@H]1[C@H](c2nc3cc4ccccc4cc3[nH]2)[C@H]1C(=O)O 587969847 ANHGWGCSVVYHCF-XYYAHUGASA-N 296.282 2.215 0 1 CEAF O=C1C[C@H]2c3c(nc4cccc5c4c3CC5)C[C@H]2CN1 587211815 LKKHXOWBYZEOSZ-CMPLNLGQSA-N 264.328 2.109 0 1 CEAF N=c1[nH]c2nc(-c3cc(F)cc(F)c3O)nc-2c(Cl)[nH]1 587133808 BCCQMYHGHYMOBL-UHFFFAOYSA-N 297.652 2.021 0 1 CEAF CS(=O)(=O)/C=C/c1nc2cc(Cl)c(F)cc2[nH]1 586926212 MHVUZYLVEUCUSB-NSCUHMNNSA-N 274.704 2.371 0 1 CEAF CCOC(=O)c1cn(CC)c2cc(O)c(F)cc2c1=O 5686923 AWCKSCIDLLDYMJ-UHFFFAOYSA-N 279.267 2.043 0 1 CEAF CC(C)(C)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21 12405955 IRAJAJYBBMVTFR-UHFFFAOYSA-N 297.322 2.071 0 1 CEAF CCOc1ccccc1-c1nc2c(c(C)nn2C)c(=O)[nH]1 13755563 BKTZXXDMFXJINE-UHFFFAOYSA-N 284.319 2.031 0 1 CEAF CO[C@H]1CC[C@H]2[C@@H]3Cc4cccc5c4[C@@]2(CCN3C)[C@@H]1O5 169693043 TVKLAUXNUZFODG-CSAOUQSSSA-N 285.387 2.371 0 1 CEAF NC(=O)N[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccccc1 173735 FFBJZHIJTNWWGD-DZGCQCFKSA-N 282.299 2.040 0 1 CEAF Cc1ccc2c(c1)C(=S)N1CSC[C@H]1c1nncn1-2 1649463 BHGVRVDHQMPXGC-NSHDSACASA-N 288.401 2.312 0 1 CEAF C[C@@H]1CO[C@H](O)[C@@H]2[C@@H]1[C@@H]1[C@@H](CC[C@]2(C)O)C1(C)C 2356412807 COBXIBUCVCLXPP-HYDBXFADSA-N 254.370 2.021 0 1 CEAF COc1ccc(CCNCCCN(C)C)cc1Cl 103269953 JKWZMGDISZDJES-UHFFFAOYSA-N 270.804 2.432 0 1 CEAF CNc1ncnc2c1ncn2Cc1cccc(F)c1F 25967702 YSDYPDMDMYEXPY-UHFFFAOYSA-N 275.262 2.195 0 1 CEAF O[C@@]12[C@H]3[C@H]4C[C@@H]5[C@@H]6[C@H]4[C@@H]1[C@H]6[C@H]([C@@H]35)N2CC1CCCCC1 101591927 RRBNCHNWWUXYEM-LJJLULSFSA-N 271.404 2.327 0 1 CEAF O=C(CCC1CCCC1)N[C@@H](CO)[C@@H](O)c1ccccc1 28640071 BFJJRBVGBPPUGG-RDJZCZTQSA-N 291.391 2.168 0 1 CEAF O=C(O)/C(=C/c1cc(O)cc(O)c1)c1ccc(O)cc1 34018202 LGVSCQYCQUYTOK-VGOFMYFVSA-N 272.256 2.429 0 1 CEAF in-vivo Cc1cc2c(cc1O)[C@@H](C)[C@H](O)C[C@H]2[C@H](C)CO 35050061 MGBUZVXHLLSUJN-YYHMBLRTSA-N 250.338 2.281 0 1 CEAF biogenic,in-vitro NC(=O)[C@H]1CCC(=O)N1Cc1ccc(-c2ccccc2)cc1 73295542 YQCQHFRCABEIDV-MRXNPFEDSA-N 294.354 2.330 0 1 CEAF CC1(C)CC(=O)N(Nc2ccccc2Cl)C1=O 40957605 BMXJMLJZPCDJHC-UHFFFAOYSA-N 252.701 2.452 0 1 CEAF COCCOc1ccc(Cl)cc1[C@H]1C[C@@H]1CN 299853497 LPGDNRGPHQQRBN-KOLCDFICSA-N 255.745 2.427 0 1 CEAF Cc1cccc2c1c(=O)nc1n2CC/C1=C\N(C)C 653884652 QKEHWFFRAKZCLV-PKNBQFBNSA-N 255.321 2.011 0 1 CEAF COc1cc2c3c(c1)O[C@@H](c1cocn1)[C@@H](C2)C3=O 587437313 XKSUKDSZTXBAIF-LKFCYVNXSA-N 257.245 2.172 0 1 CEAF Cc1ccc([C@@H](C)[C@H](O)c2nc3cnnc(O)c3[nH]2)cc1 586890729 OQGDWZNMWFVTFP-RNCFNFMXSA-N 284.319 2.204 0 1 CEAF Cc1ccc2nc(-c3ccc4c(O)nc(O)nc4n3)cn2c1 587553676 DBVNIDWXDBULID-UHFFFAOYSA-N 293.286 2.059 0 1 CEAF O=C(O)Cc1ccc(Cc2nc3cccnc3[nH]2)cc1 587958632 CHPBFTMCUHMVJQ-UHFFFAOYSA-N 267.288 2.176 0 1 CEAF N=c1cc2nc(-c3cnc(Cl)s3)[nH]c2c[nH]1 587023684 UBAXQXCWDLKXFY-UHFFFAOYSA-N 251.702 2.147 0 1 CEAF Cc1cc2nc([C@H]3CSCC(=O)N3)[nH]c2cc1Cl 587044146 PZEUYBQSGZJMTQ-SNVBAGLBSA-N 281.768 2.429 0 1 CEAF COc1ccc([C@@H](O)[C@@H](C)c2nc3ncc[nH]c-3n2)cc1 587934405 DLFACIQZEPBETN-SKDRFNHKSA-N 284.319 2.150 0 1 CEAF Nc1c(-c2ccc3c(O)nc(O)nc3n2)oc2ccccc12 587554183 KATATFPKBSZSCW-UHFFFAOYSA-N 294.270 2.431 0 1 CEAF COc1cc2c3c(c1)O[C@]1(CCO[C@@H](C)C1)[C@@H](C2)C3=O 587452783 LGHQUTWFZIROLL-HCYDYPBKSA-N 274.316 2.380 0 1 CEAF COC(=O)C[C@H](C)Cc1nc2cc(F)cc(C(=O)O)c2[nH]1 587788029 ZAQMXSLHRNEINB-SSDOTTSWSA-N 294.282 2.142 0 1 CEAF Cc1ccc([C@@]2([C@@H](C)O)NCCc3ccc(O)cc32)cc1 963353788 SXQLODMGOFYYTD-FZKQIMNGSA-N 283.371 2.471 0 1 CEAF CCCCn1ncnc1-c1ccccc1NCC1=NCCN1 13488550 NKCHSAFUOLWUFI-UHFFFAOYSA-N 298.394 2.159 0 1 CEAF C[C@H](NC(=S)Nc1ccc(NN)nc1)C(C)(C)C 13600664 SMEYXUAGAIGLQH-QMMMGPOBSA-N 267.402 2.088 0 1 CEAF CCNC(=O)Oc1ccc2c(c1)[C@]1(C)CO[C@@H](C1)O2 13609184 RAANAGIDXYTUAW-OCCSQVGLSA-N 263.293 2.191 0 1 CEAF CCc1nc(-c2ccc(P(=O)(O)O)o2)c(CC(C)C)o1 169326738 RFUUGVDYHZKJBS-UHFFFAOYSA-N 299.263 2.499 0 1 CEAF CC(C)(C)NC[C@@H](O)COC(=O)c1ccccc1Cl 25970343 WPWJCMXOPDAHCR-SNVBAGLBSA-N 285.771 2.246 0 1 CEAF COc1cccc2cc(-c3csnn3)c(=O)oc12 6817219 LTEVFUYFSSJLGE-UHFFFAOYSA-N 260.274 2.320 0 1 CEAF CC(C)OC(=O)/C=C/c1coc2cc(O)ccc2c1=O 28821047 AONPTUJIKOWREO-ZZXKWVIFSA-N 274.272 2.463 0 1 CEAF CN(C)[C@H]1C[C@H](c2c[nH]c3ccc(CC(N)=O)cc32)C1 101332065 ABNIHDGJNQLJKY-TXEJJXNPSA-N 271.364 2.003 0 1 CEAF O=C(O)c1cn2c3c(cc(Cl)cc3c1=O)SCC2 27525458 IYBYXICNRZMMAM-UHFFFAOYSA-N 281.720 2.459 0 1 CEAF CN(C)C1=C(c2cccc(Br)c2)C(=O)OC1 66099039 FUQHIOBPHWLXEZ-UHFFFAOYSA-N 282.137 2.279 0 1 CEAF CC1=C[C@H](O)[C@@H]2C[C@H](C)CC[C@H]2[C@@]1(C)C(=O)CCO 2356852279 QOTPZDXCMPNKJZ-UYLCMAPUSA-N 266.381 2.317 0 1 CEAF Cc1nc(-c2ccco2)cc([C@H]2CN3CC[C@H]2C[C@H]3CN)n1 2356856098 RXASXGSNSCVYOK-IHRRRGAJSA-N 298.390 2.182 0 1 CEAF CNC(=O)[C@H](Oc1cc(C)ccc1Cl)c1csnn1 34985747 ORMBBTRTTRCVNW-LLVKDONJSA-N 297.767 2.366 0 1 CEAF COC(=O)c1sc2cc(-c3cnn(C)c3)cnc2c1N 66262356 ALHQNBYRMFSBKA-UHFFFAOYSA-N 288.332 2.066 0 1 CEAF COCCNc1cc(-c2cccc(C(C)=O)c2)ncn1 82161958 QCTJVJWYVNTPIL-UHFFFAOYSA-N 271.320 2.405 0 1 CEAF COc1nccc2c1C(c1cnn(CC(F)(F)F)c1)=NC2 96175992 ZBCOLXJAWVLTBD-UHFFFAOYSA-N 296.252 2.200 0 1 CEAF CNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1 261122803 JUUYWFQCWXBEPH-HAQNSBGRSA-N 299.378 2.296 0 1 CEAF O=C(Oc1ccc(O)cc1)[C@@H]1[C@@H]2CCC[C@H]1NCC2 473114085 LVMLFGCWPGBBGQ-LERXQTSPSA-N 261.321 2.076 0 1 CEAF Cc1cc2cccc(NC3CCNCC3)c2nc1O 473136130 XXTPMZQTGDZLRR-UHFFFAOYSA-N 257.337 2.413 0 1 CEAF NC(=O)Nc1ccc(-c2nc3cc(CO)ccc3[nH]2)cc1 587243575 OOCOQMKOIGPQGS-UHFFFAOYSA-N 282.303 2.213 0 1 CEAF COc1cc2c3c(c1)O[C@@H](c1ccc(O)nc1)[C@@H](C2)C3=O 587437198 XLUMQUSJYFJBOQ-ZBEGNZNMSA-N 283.283 2.285 0 1 CEAF Cc1nc(N(C)C)ncc1-c1nc2ccnc(Cl)c2[nH]1 587194941 PIJZQEFJFMYKDX-UHFFFAOYSA-N 288.742 2.443 0 1 CEAF CCOc1cccc2c(=O)c3c(oc12)CCN(C)C3 1857766643 QXAVGNGEIDPLJU-UHFFFAOYSA-N 259.305 2.180 0 1 CEAF COc1cc(/C=C/c2cc(=O)c(O)c[nH]2)cc(OC)c1 1772635128 RPEXMDYZXDHUPA-ONEGZZNKSA-N 273.288 2.268 0 1 CEAF O=C(N[C@@H]1C[C@@H]1c1ccccc1)[C@H]1COc2ncccc21 1772583046 BSSIZAMQALBCFN-QLFBSQMISA-N 280.327 2.230 0 1 CEAF CN(C)CCn1ccc2ccc(N3CCOCC3)cc21 13587946 BPELQJFLOMVQAO-UHFFFAOYSA-N 273.380 2.040 0 1 CEAF CCCSc1nsnc1[C@H]1CN2CC[C@H]1C2 13777619 YTGOXLHANZIGKG-IUCAKERBSA-N 255.412 2.459 0 1 CEAF CCOC(=O)c1cnc(-c2ccccc2)nc1OC 169335243 ZSVYUXWPUPQAGU-UHFFFAOYSA-N 258.277 2.329 0 1 CEAF O=S(=O)(Nc1cccc2cccnc12)c1ccccn1 167615371 JFLRLNOVYHYOIM-UHFFFAOYSA-N 285.328 2.431 0 1 CEAF COc1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cc1 205602599 GWBPYTYNJXQZBC-INIZCTEOSA-N 284.363 2.220 0 1 CEAF CC(=O)N[C@H](C)C12C[C@@H]3C[C@@H](CC(C(=O)O)(C3)C1)C2 4197255 JKGFQDXZHDAPDN-KUXYMSFOSA-N 265.353 2.182 0 1 CEAF COCC(=O)NCCNc1nc2ccc(C)cc2cc1C 4886205 IPTSVCURHZDEHI-UHFFFAOYSA-N 287.363 2.026 0 3 CEAF CS[C@@H]1NC(=O)n2cnc(Cc3ccc(C)cc3)c2N1 27108849 SPIBNPNJSKRZFR-ZDUSSCGKSA-N 288.376 2.412 0 1 CEAF Cc1c(N2C(=O)C[C@H](O)[C@@H]2C)ccc(C#N)c1Cl 116751172 MICGJZAPBDCVHU-KWQFWETISA-N 264.712 2.006 0 1 CEAF CCNc1nc2cc(OC)c(OC)cc2nc1NC 115764965 ZMPPAEBFSDALTD-UHFFFAOYSA-N 262.313 2.121 0 1 CEAF Nc1ccccc1NC(=O)OCCN1CCCCC1 29477367 RJHKCUBJAACDMC-UHFFFAOYSA-N 263.341 2.303 0 1 CEAF C[C@H](OC(=O)CC[C@H]1CCC(=O)N1)c1ccccc1 27558538 GXRDPCLCBKVYAS-WCQYABFASA-N 261.321 2.350 0 1 CEAF CN(c1ccccc1)[C@@H](c1ccccc1)[C@H](O)CN 40834504 RNEOSZBYBZJIGX-CVEARBPZSA-N 256.349 2.184 0 1 CEAF NC1=NCC[C@H](c2c[nH]c3cc(Br)ccc23)N1 45300189 XUHUKWLCFVXPBL-SNVBAGLBSA-N 293.168 2.280 0 1 CEAF COc1cnc(-c2ccccn2)nc1N1CC[C@H](F)C1 84687270 CESGSYRYOUSULV-JTQLQIEISA-N 274.299 2.095 0 1 CEAF CCCCN1C(=O)C(=O)NC[C@@H]1CC1CCCCC1 95571222 FITSJZUIZLPNMS-ZDUSSCGKSA-N 266.385 2.084 0 3 CEAF CC(C)(C)c1ccc2nc(C[C@H](O)CC(=O)O)[nH]c2c1 586887846 GTHZLVYPKQBULA-JTQLQIEISA-N 276.336 2.239 0 1 CEAF CC1(C)CCC(Cc2nc3c(O)nc(=N)[nH]c3[nH]2)CC1 587960113 FRVCARIBMHDTFY-UHFFFAOYSA-N 275.356 2.230 0 1 CEAF Clc1cc2nc(CC3OCCO3)[nH]c2c(Cl)n1 586907994 LKDCBJLXFIZXLJ-UHFFFAOYSA-N 274.107 2.180 0 1 CEAF Nc1cnc(-c2nc3ncc(Cl)c(Cl)c3[nH]2)nc1 587252988 WQEZGALBNITSTC-UHFFFAOYSA-N 281.106 2.304 0 1 CEAF CCOC(=O)[C@@]1(CC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587441979 NHCSBLDMBBPHPE-BZNIZROVSA-N 290.315 2.155 0 1 CEAF N=C1NCCN1CCc1ccc(Cl)c(Cl)c1 1772654300 OUFHVFWSCOOLNY-UHFFFAOYSA-N 258.152 2.376 0 1 CEAF CCCN(CCC)[C@@H]1Cc2cccc3c2N(CC(=O)N3)C1 13452275 LFWCFBPVPREGJJ-CQSZACIVSA-N 287.407 2.492 0 1 CEAF C[C@H](C(=O)O)c1ccc2c(c1O)C(=O)c1c(O)cccc1C2 13606150 FLKKBYLIHQYNBY-QMMMGPOBSA-N 298.294 2.421 0 1 CEAF Cc1cc2c(cc1O)[C@]1(CC(=O)CC1(C)C)[C@H](O)O2 14713543 GASOCDUVJSYZGK-UKRRQHHQSA-N 262.305 2.038 0 1 CEAF COC(=O)N[C@H](c1ccccc1)[C@]1(C(C)=O)CCCC1=O 7992194 LMGHKIYRFQJAJP-ZBFHGGJFSA-N 289.331 2.412 0 1 CEAF CCCNC(=O)N1OC[C@@H]2COc3ccccc3[C@H]21 58576473 FJAWHIHJOBMAGF-GWCFXTLKSA-N 262.309 2.103 0 1 CEAF CC(C)(O)[C@H](O)Oc1c2occc2cc2ccc(=O)oc12 2356419568 XBGIXRFAQARPLG-CQSZACIVSA-N 290.271 2.007 0 1 CEAF Cc1ccc2c(c1)[C@@H]1c3ccccc3[C@H]2[C@@H]2C(=O)NC(=O)[C@H]12 58537903 PRCBEQALNLIXSO-LTIDMASMSA-N 289.334 2.475 0 1 CEAF CC(C)Nc1nccc(-c2c[nH]nc2[C@H]2CCCNC2)n1 40937009 TXSNMVXCTIATMX-NSHDSACASA-N 286.383 2.154 0 1 CEAF CNc1nc(Cc2ccccc2)nc2c1CCNC[C@H]2C 43198174 IHHALLDEDARSAL-GFCCVEGCSA-N 282.391 2.358 0 1 CEAF COc1ccc(CN2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@H]3C2=O)cc1 195415912 MYKSRFWCOVNBSY-GBOPCIDUSA-N 283.327 2.002 0 1 CEAF COc1ccc([C@H](CCN(C)C)N2CCOCC2)cc1 148928085 KEQMEADCNMBAIF-INIZCTEOSA-N 278.396 2.020 0 1 CEAF CN1C[C@H]2C[C@H]1C[C@H](N1C(=O)Cc3ccccc31)C2 253918689 ZGOZTVRSYXOVHK-FPMFFAJLSA-N 256.349 2.058 0 1 CEAF O=C(O)/C=C/C=C/c1nc2cc(F)c(F)cc2[nH]1 587969699 VHFLHCRJAXBBFP-ZPUQHVIOSA-N 250.204 2.495 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCN3CC[C@H]1C3)O2 587396295 YLHMJKDHNQBKEC-MEDUHNTESA-N 272.348 2.007 0 1 CEAF CCc1cc2c(O)nc(O)nc2nc1-c1cccnc1 587555556 PPPGOFBIBCZKPH-UHFFFAOYSA-N 268.276 2.060 0 1 CEAF COc1ccc(O)n1-c1cnc(C)c(Br)n1 587942494 ZLWHTHRNGGYFCG-UHFFFAOYSA-N 284.113 2.052 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccnc1O)O2 587394463 VLKGMFUJZGILLP-ZDUSSCGKSA-N 270.288 2.384 0 1 CEAF N=c1[nH]ccc2nc(C[C@H]3OCCc4ccsc43)[nH]c12 587034907 JACJINGVFCQLBY-SNVBAGLBSA-N 286.360 2.288 0 1 CEAF CN1CCc2cn(C)nc2[C@@]1(C)[C@H]1C[C@H]2C=C[C@H]1C2 963953877 DTRFDAZMOJZGJL-LMRQPLJMSA-N 257.381 2.335 0 1 CEAF N#CN[C@H]1CCOc2ccc(-c3nc[nH]c4nccc3-4)cc21 1857772789 XUOPPKZGCWSZIU-ZDUSSCGKSA-N 291.314 2.471 0 1 CEAF C/C=C\Oc1cncc(N2[C@H]3CCNC[C@H]2CC3)c1 100063037 YHIWGIUQDNMLPU-OPPUFKQISA-N 259.353 2.325 0 1 CEAF COc1ccc(N2C(=O)C[C@H](SC(C)C)C2=O)cc1 100622609 PLIKEDNXDLMIAS-LBPRGKRZSA-N 279.361 2.469 0 3 CEAF COCc1cc(O)c(Cc2cc(O)ccc2O)cc1O 29042410 MFQGMLGUVGXVOO-UHFFFAOYSA-N 276.288 2.246 0 1 CEAF CC1(C)O[C@@]2([C@@H]3CCC[C@@H](CO)C3)CC[C@H]1[C@H](N)C2 2356358791 XCUDIIBRTJPDMX-SSZWKKLZSA-N 267.413 2.460 0 1 CEAF COc1ccc(Cc2nc(N)nn2-c2ccccc2)cc1 64726142 ZRUSPYNZHUAZRU-UHFFFAOYSA-N 280.331 2.449 0 1 CEAF CC[C@@H]1CN[C@@H](C(=O)O)c2[nH]c3ccc(OC)cc3c21 28948143 DCTRZVSCCZUQGX-XLKFXECMSA-N 274.320 2.399 0 1 CEAF CCCN(CCO)[C@H]1CCc2cc(OC)c(OC)cc2C1 29551975 DQYLXHAIFZMPBK-HNNXBMFYSA-N 293.407 2.265 0 1 CEAF CCOC(=O)/C(C)=C/c1cc(Cn2ccnc2)n(C)c1 27999786 MDNJBGQAKPARBN-KPKJPENVSA-N 273.336 2.236 0 1 CEAF O=C(Cc1ccccc1)[C@@H](O)Cc1ccc(O)cc1 6756 UZQTZDFXXQZRBE-INIZCTEOSA-N 256.301 2.107 0 1 CEAF biogenic CC(C)Cn1c(=O)[nH]c2ncc(-c3ccc(O)cc3)nc21 82154909 FMIYVWZLZNGVQL-UHFFFAOYSA-N 284.319 2.148 0 1 CEAF Cc1cnc(N2CCCC2)nc1NCc1ccccn1 82202037 LURIDGCXHWGGJS-UHFFFAOYSA-N 269.352 2.392 0 1 CEAF FCCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1 95572829 KZXHYOKRCVIUQQ-ZDUSSCGKSA-N 291.326 2.379 0 1 CEAF COc1cncc(N)c1-c1nc2c(F)c(F)ccc2[nH]1 587252685 JFJKAJYJOUPGLN-UHFFFAOYSA-N 276.246 2.494 0 1 CEAF COc1cc(C)ccc1OCc1nc2cc(=N)[nH]cc2[nH]1 587563960 CZOWVQBIDBFZMG-UHFFFAOYSA-N 284.319 2.266 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](Cn1cc(C)cn1)O2 587392044 QMIVNOBUZVTBRQ-NSHDSACASA-N 271.320 2.116 0 1 CEAF C[C@@H](O)c1ncc(-c2nc3cc(F)cnc3[nH]2)s1 587022697 VHCLWZFNDFEKNN-RXMQYKEDSA-N 264.285 2.274 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)CCC[C@H]3C(F)(F)F 587368651 UKHHCHBWWUTFAC-SSDOTTSWSA-N 285.225 2.418 0 1 CEAF CS[C@@H](C)[C@@H]1NCCc2c1c(C(C)C)nn2C 962924935 XQFPOWSMDPVNPQ-ZANVPECISA-N 253.415 2.482 0 1 CEAF CC(C)C[C@H](C[P@](=O)(O)[C@@H](N)CC(C)C)C(=O)O 13521982 GUROYFQDMNQKKP-GHMZBOCLSA-N 279.317 2.335 0 1 CEAF CCC(=O)N1CCC(c2cc(Cl)ccc2N)=N1 13584761 ZHICWIHZRWLNLD-UHFFFAOYSA-N 251.717 2.269 0 1 CEAF COc1cc2c3c(oc(=O)c2cc1OC)CCCC3=O 13604085 FSKLWXSWCKQJDV-UHFFFAOYSA-N 274.272 2.329 0 1 CEAF Cc1nn(CCCC(=O)O)c(=N)cc1-c1ccccc1 13728922 NNRIJFDHYKDMFY-UHFFFAOYSA-N 271.320 2.203 0 1 CEAF O=c1cc(C2(c3ccc(C(F)(F)F)cc3)CC2)[nH][nH]c1=O 205759030 OITVJADMOJUVES-UHFFFAOYSA-N 296.248 2.162 0 1 CEAF CC(C)NC[C@@H](O)COC(=O)c1ccc2ccccc2c1 25973955 QPDSYCQHSWVZPU-MRXNPFEDSA-N 287.359 2.356 0 1 CEAF CCCc1c(OCC(=O)O)ccc(C(C)=O)c1O 27750219 JWZYEWIGZWGWRQ-UHFFFAOYSA-N 252.266 2.011 0 1 CEAF O=C(O)[C@@H]1CSC(c2cc3ccccc3cc2O)=N1 29337769 IHGWPSZEHBLTHB-NSHDSACASA-N 273.313 2.492 0 1 CEAF CC[C@H](C)[C@H](CO)NC(=O)c1c(C(C)(C)C)noc1C 775746 WIPDBSPEBRZITA-ONGXEEELSA-N 282.384 2.417 0 1 CEAF CSc1c(C)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] 1650462 DQTFWWOZEVXLON-UHFFFAOYSA-N 291.159 2.444 0 1 CEAF COC(=O)N[C@@H](c1ccco1)[C@]1(C(C)=O)CCCC1=O 7992312 CNYCROXIVIMWQW-JSGCOSHPSA-N 279.292 2.005 0 1 CEAF OCc1onc2c1CCO[C@H]2c1ccccc1Cl 103179970 BSYRSHQMQUUCMA-ZDUSSCGKSA-N 265.696 2.482 0 1 CEAF C[C@H]1CC[C@H](O)C=CC(=O)O[C@H](C)CCCC=CC(=O)O1 2356308250 FXZWKEGAYIOOIP-RDBSUJKOSA-N 296.363 2.287 0 1 CEAF c1coc(-c2ncnc3c2ncn3C2CCOCC2)c1 28770420 MVQFHFHHVSRMNX-UHFFFAOYSA-N 270.292 2.438 0 1 CEAF Cc1cc(O)c([C@@H](C)C=C[C@@H](O)C(C)(C)O)cc1O 2356500766 BJFUKZRDSLCCDK-LKFCYVNXSA-N 266.337 2.198 0 1 CEAF C[C@H](C(=O)O)[C@@H]1CC[C@@H](C)[C@@]23CCC(=O)[C@]2(C)[C@H]1O3 2356545344 RCBXMIOQASEMIL-QYJMVKPOSA-N 266.337 2.260 0 1 CEAF CC(C)C/C=C1/C[C@](CO)(COC(=O)CC(C)C)OC1=O 26948296 YBCSXSWXPQXLEX-DZNGUJDPSA-N 298.379 2.226 0 1 CEAF CC[C@H](C)[C@@H]1NC(=O)C2=C1N(C)[C@@H]1C=C(O)C=CC1=C2 2356816518 DCAUMMCGTYSXEX-FZZIBODNSA-N 272.348 2.037 0 1 CEAF CNc1oc2ccc(C(C)(C)C)cc2c(=O)c1C(N)=O 34237182 IXEGDBGJNNDZCC-UHFFFAOYSA-N 274.320 2.231 0 1 CEAF O=C1NCCO[C@H]1SCc1cccc(C(F)(F)F)c1 39155696 BVJYXEXXFVJPCR-NSHDSACASA-N 291.294 2.411 0 1 CEAF O=C(O)CN1C(=O)S/C(=C\CCc2ccccc2)C1=O 73219027 MMXRHAKRFKSXFX-FLIBITNWSA-N 291.328 2.283 0 1 CEAF C/C=C(\C)C(=O)OCCC(=O)c1ccc(O)c(OC)c1 238784456 HZPVRWAMKVRNCF-ONNFQVAWSA-N 278.304 2.483 0 1 CEAF CN(C)C(=O)n1oc(CCC2CCCC2)cc1=O 299862623 JYHYUJOQYBUEQX-UHFFFAOYSA-N 252.314 2.094 0 1 CEAF CCS(=O)(=O)NCCCc1nc2c(C)ccc(C)c2[nH]1 586941948 FRNXFTTUVDXMBX-UHFFFAOYSA-N 295.408 2.052 0 1 CEAF CC(C)NC(=O)C(=O)n1nc2cc1Oc1ccc(F)cc1-2 587874209 XGCQFFQWLTZNCR-UHFFFAOYSA-N 289.266 1.960 0 1 CEAF CNC(=O)[C@H]1C[C@H]1c1nc2c(Cl)cnc(Cl)c2[nH]1 587234961 KDHYODTXVGXLGD-UHNVWZDZSA-N 285.134 2.114 0 1 CEAF Cc1ccc(/C=C\c2nc3c(O)nc(O)nc3[nH]2)cc1F 587146388 KHIQQDBKKKEZQN-PLNGDYQASA-N 286.266 2.382 0 1 CEAF CCC[C@H]1CN(C(=O)c2cccc(OC)c2C)C[C@@H]1N 92001427 QHBZZSVSSPBRCY-JSGCOSHPSA-N 276.380 2.203 0 1 CEAF CC(=O)NC1=NN(C(C)=O)[C@@]2(CCCC(C)(C)C2)S1 1857652532 ILUSNQFFEYZOHO-ZDUSSCGKSA-N 283.397 2.285 0 1 CEAF Cc1ccc(-c2nc(O)c(O)c(C(=O)O)n2)cc1Cl 1857756533 HDWXSDRTLLEDOI-UHFFFAOYSA-N 280.667 2.215 0 1 CEAF COc1cc(O)c2c(O)c3c(cc2c1)C[C@](C)(O)CC3=O 13480343 BFMIUBHJKFRWIV-INIZCTEOSA-N 288.299 2.140 0 1 CEAF biogenic,in-vitro O=C1C=C(c2ccc(O)cc2)[C@H](O)Cc2ccc(O)cc2O1 17214071 WRIXGOHFTHKWMM-OAHLLOKOSA-N 298.294 2.004 0 1 CEAF NCCC[C@H](Cc1cn(C2CCCCC2)cn1)C(=O)O 169698739 FNFACZYHQHRMSK-GFCCVEGCSA-N 279.384 2.371 0 1 CEAF O=C1Cc2c(cccc2OCCNCc2ccccc2)N1 1903144 CVWQKEFTSSJDLS-UHFFFAOYSA-N 282.343 2.350 0 1 CEAF in-vivo Cc1ccc2c(c1)NC[C@H](C(=O)NCc1ccco1)O2 3048147 UNZHDGMXHHMUDY-CQSZACIVSA-N 272.304 2.077 0 1 CEAF Cc1cnc(CNc2cc(-c3ccoc3)ncn2)cn1 4268191 OBABLOVAFDRFJH-UHFFFAOYSA-N 267.292 2.447 0 1 CEAF Clc1ccc(Cl)c2c1OC[C@H](C1=NCCN1)O2 27894775 PFCVBSAOOJJWOL-MRVPVSSYSA-N 273.119 2.135 0 1 CEAF CCC[C@@H]1C[C@@H]2OC(=O)c3c(cc(O)c(OC)c3O)[C@@H]2O1 2356659966 ZXWQOPCWRZRWHP-IDALBHDPSA-N 294.303 2.276 0 1 CEAF C[C@@H]1C[C@H](O)C2=C(COC2=O)[C@@H]2CC(C)(C)C[C@@H]12 2356829543 IZKVNQYDMBXQFE-KLBPJQLPSA-N 250.338 2.293 0 1 CEAF O[C@H]1CCCC[C@@H]1N1CC[C@@H](c2ccccc2)[C@@H](O)C1 28234797 AEJPSRCZMAVQAQ-QAETUUGQSA-N 275.392 2.140 0 1 CEAF CC(C)[C@@]1(O)CC[C@@]2(C)[C@H](O)CC[C@](C)(O)[C@@H]2C1 138477677 HZQODNRPUJAVLV-ARILJUKYSA-N 256.386 2.086 0 1 CEAF COC(=O)/C=C1/CC(=O)Nc2cc(Cl)ccc2N1 96910490 DPHAVEMEOLPMIB-VURMDHGXSA-N 266.684 2.151 0 1 CEAF CC1(C)[C@H]2CC[C@@H](C2)[C@]1(C)NC(=O)CN1CCCC1 245227934 ZDNKVMDVRGYNRM-XEZPLFJOSA-N 264.413 2.413 0 3 CEAF c1ccc(CN[C@]23O[C@H]4[C@@H]5[C@H]6C[C@H]([C@@H]52)[C@@H]2[C@@H]6[C@@H]4[C@@H]23)cc1 253673792 AVESFRBKERIICX-WHWCGYEVSA-N 265.356 2.259 0 1 CEAF CC(=O)N1CCCn2nc(CN3CCc4ccccc43)cc21 473150384 LVYOQWSULCOSMP-UHFFFAOYSA-N 296.374 2.202 0 1 CEAF C[C@@H](F)[C@@H](N)c1nc2c(Br)ccnc2[nH]1 587126798 YXZPUUUELNALBY-INEUFUBQSA-N 273.109 2.078 0 1 CEAF Nc1ncnc2[nH]c(/C=C/c3ccc(F)cc3F)nc12 587151065 PTCYYZQGOBJITL-DUXPYHPUSA-N 273.246 2.384 0 1 CEAF CNC(=O)C[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587514186 VWIZEWUOAPJDLM-QGZVFWFLSA-N 287.359 2.425 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](C[C@H]1CCOC1)O2 587411798 KLZFNOMSJJBVBX-GHMZBOCLSA-N 261.321 2.338 0 1 CEAF Cc1ccc([C@H](C)[C@@H](O)c2nc3c(N)ncnc3[nH]2)cc1 586888471 KKPUYUGVZGYOMY-JOYOIKCWSA-N 283.335 2.081 0 1 CEAF Cc1cc(=NC(=O)c2c(C)[nH]c3c(C(=O)O)cccc23)[nH]o1 587638595 SPASAJHAMGUXDW-UHFFFAOYSA-N 299.286 2.145 0 1 CEAF CC[C@@H](C)c1nc2ccc(S(=O)(=O)O)cc2[nH]1 587955315 HIQHNDUWZZSUAJ-SSDOTTSWSA-N 254.311 2.323 0 1 CEAF O=S(=O)(O)c1ccc2nc(C=C3CCC3)[nH]c2c1 587965788 XVXLFVKSRHLUCR-UHFFFAOYSA-N 264.306 2.377 0 1 CEAF COc1ccc(Cc2nc3ccnc(O)c3[nH]2)cc1OC 587927905 ZBAYWYYUFWZYAQ-UHFFFAOYSA-N 285.303 2.272 0 1 CEAF N[C@@]1(c2nc3ccnc(O)c3[nH]2)C[C@H]1c1ccccc1F 587157358 STLKNPXZHFOIPT-VFZGTOFNSA-N 284.294 2.144 0 1 CEAF CC(C)CSCc1ccc2c(O)nc(O)nc2n1 587563054 PIYWJWYZGDREJA-UHFFFAOYSA-N 265.338 2.325 0 1 CEAF CCC(=O)N1CCN([C@@H]2CCc3ccc(OC)cc32)CC1 13488631 QEJQNPQIXXMXFR-MRXNPFEDSA-N 288.391 2.237 0 1 CEAF O[C@@]1(c2ccccc2F)c2ccccc2C2=NCCCN21 13760566 FYQQNOWQHCVRHH-QGZVFWFLSA-N 282.318 2.485 0 1 CEAF COc1ccc(C2=C(Nc3ccccc3)C(=O)NC2=O)cc1 14945980 WPVGMQYGOHYFNN-UHFFFAOYSA-N 294.310 2.175 0 1 CEAF O=S1(=O)c2ccccc2Oc2cccc(CO)c21 13779753 DFJCURDMUJFFHQ-UHFFFAOYSA-N 262.286 2.117 0 1 CEAF COC(=O)[C@@]1(C)C=CC2(CCCCC2)N1C(C)=O 7992744 PRMQWWGSFLNGSM-CYBMUJFWSA-N 251.326 2.039 0 1 CEAF Cc1co/c(=N\S(=O)(=O)c2cccc(Cl)c2C)[nH]1 28525137 SFBRGIOUTUSFOQ-UHFFFAOYSA-N 286.740 2.168 0 1 CEAF C[C@@H](CCNC(=O)c1cc(Cl)ccc1N)n1ccnc1 26385073 LTLUXKSISCABLE-JTQLQIEISA-N 292.770 2.500 0 1 CEAF Nc1ccc(NC(=O)/C=C/c2ccc(O)c(O)c2)cc1 34124877 BDSFFULAHCCXKI-KRXBUXKQSA-N 270.288 2.332 0 1 CEAF C=CC(=O)N1CCC[C@@H](c2ccc(C(N)=O)c3[nH]ccc23)C1 220885814 UNHZLHSLZZWMNP-LLVKDONJSA-N 297.358 2.159 0 1 CEAF Cc1nc2sccn2c1/C=C/c1ccnc(N)n1 40980150 AOFBWAVVIAOMDE-NSCUHMNNSA-N 257.322 2.247 0 1 CEAF CC(C)(CC(=O)O)Cc1nc2nc(Cl)c[nH]c-2n1 587955849 RGLFKSVVGBVXKP-UHFFFAOYSA-N 268.704 2.001 0 1 CEAF Cc1c(NC(N)=O)cccc1-c1nc2ccnc(O)c2[nH]1 587238595 DXCYKMBZDKESOG-UHFFFAOYSA-N 283.291 2.130 0 1 CEAF Nc1cc(-c2nc3c(Cl)ncnc3[nH]2)ccc1F 587139284 GEGCQRNGYOFZOM-UHFFFAOYSA-N 263.663 2.395 0 1 CEAF O=C1C[C@H](c2cnn[nH]2)Oc2c1ccc1c2CCCC1 587524737 LTQOINLDYRPABF-CQSZACIVSA-N 269.304 2.390 0 1 CEAF COc1cc2c3c(c1)O[C@@H](c1cccc(CO)n1)[C@@H](C2)C3=O 587435277 FCEGPRCECLYCCR-YVEFUNNKSA-N 297.310 2.071 0 1 CEAF C=C1NC(=O)C(c2cc3c4c(cccc4n2)CC3)=C(C)N1 587211313 DLCSFMCSPISGCI-UHFFFAOYSA-N 277.327 2.255 0 1 CEAF CC[C@@H]1OCCC[C@@H]1c1nc2ccc(-n3cnnn3)cc2[nH]1 586913239 PURZTVBTFMIAQE-FZMZJTMJSA-N 298.350 2.211 0 1 CEAF COc1cccc(-c2nc3ccc(C(N)=O)cc3[nH]2)c1O 587787430 SXAVVYVDTIVYFV-UHFFFAOYSA-N 283.287 2.043 0 1 CEAF NC(=O)c1ccc2nc([C@H]3C[C@@H](O)c4ccccc43)[nH]c2c1 586904239 SBMPPQCDEZSMRB-SWLSCSKDSA-N 293.326 2.231 0 1 CEAF CC(=O)CSc1nnc2ccc(-c3ccccc3)nn12 957852777 HSBJKOPUKHNDOU-UHFFFAOYSA-N 284.344 2.472 0 1 CEAF CC(C)c1nn(C)c2c1[C@](C)(CCC(C)(C)O)NCC2 962922906 RMPXOQKCMDUEOU-INIZCTEOSA-N 279.428 2.456 0 1 CEAF CC[C@]1(c2ccccc2C(=O)O)c2nn(C)cc2CCN1C 963953781 DGAZAVZUDOYHOW-KRWDZBQOSA-N 299.374 2.260 0 1 CEAF Cc1cn2c(n1)[C@@]1(CC=C2)NCCc2c(C)ccnc21 963078055 WNJLLLSUCIOZBM-INIZCTEOSA-N 266.348 2.159 0 1 CEAF Cc1cccc2c1Oc1ncccc1[C@@H]2NC(=O)CN(C)C 5579707 IUGKONVOEBLJHQ-OAHLLOKOSA-N 297.358 2.263 0 1 CEAF CCc1c(C)[nH]c(=O)c(N(C)C)c1Cc1nccs1 5886554 WJBCKCYKXOEGIT-UHFFFAOYSA-N 277.393 2.359 0 1 CEAF COC(=O)[C@]1(O)C=C[C@H]([C@@H](C)CC(=O)CC(C)C)CC1 14496375 ZPNVTCIACICSQA-XEZPLFJOSA-N 282.380 2.498 0 1 CEAF CC(C)[C@@]1(C(=O)O)OC(=O)/C(=C/c2ccccc2)O1 15265745 UDHDTCIFHXXHPE-MSKHEQNASA-N 262.261 2.038 0 1 CEAF CCOC(=O)CCC[C@H]1NC[C@H]2CCCN3CCC[C@@H]1[C@@H]23 15954489 OWCMWMIGCIAINN-JYYAWHABSA-N 294.439 2.182 0 1 CEAF CCN1C(=O)c2[nH]c3ccccc3c2CN2CC[C@H]1C2 1857592818 QGUBLZIFRNMTKG-NSHDSACASA-N 269.348 2.218 0 1 CEAF COc1cccc(-c2nc3c(C(N)=O)cccc3[nH]2)c1 11565446 NVVWVYYHTKCIAE-UHFFFAOYSA-N 267.288 2.337 0 1 CEAF in-vivo CO/C(O)=C1\C(C)=Nc2nnnn2[C@H]1c1sccc1C 104092538 WEUOSBREOSLVTI-FJUNDMEASA-N 291.336 2.154 0 1 CEAF C[C@@H]1CC[C@@H]2[C@@H](C)[C@H](O)O[C@H]3O[C@]4(C)CC[C@H]1[C@]32O4 100042778 JQGOBHOUYKYFPD-TWVMMVBASA-N 268.353 2.255 0 1 CEAF biogenic,in-vitro CCc1ccccc1NC(=O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)O 28863919 HGQCEPSROLGLNZ-REWJHTLYSA-N 289.331 2.066 0 1 CEAF CC(C)[C@]1(O)CC[C@]2(C)CCC[C@](C)(O)[C@@H](O)[C@@H]21 2356471685 VZFZTNQVDXDENW-YYFQZIEXSA-N 256.386 2.086 0 1 CEAF C[C@@H]1C[C@@H]2Cc3nc(O)ccc3[C@]23CCCN[C@@H]3C1 2356482579 QXDJJHONOKHTAG-JDOCFBBISA-N 258.365 2.379 0 1 CEAF COC(=O)c1cc(-c2cnc(Oc3ccccc3)nc2)[nH]n1 118626087 DIRMCYWIYUDFMJ-UHFFFAOYSA-N 296.286 2.446 0 1 CEAF O=C1C[C@@H]2CCNC[C@H]2CCN1C1CCCCC1 2356840540 MSAQELXEWQJQOW-QWHCGFSZSA-N 250.386 2.167 0 1 CEAF CC(=O)Nc1ncc(-c2ccncn2)c(-c2ccco2)n1 49785332 QYXNWOQUDNWQDA-UHFFFAOYSA-N 281.275 2.152 0 1 CEAF CO[C@H]1C(=O)N(SC)[C@H]1c1cc(F)c(F)cc1F 40979298 VXUUEUHQTLYETL-VHSXEESVSA-N 277.267 2.280 0 1 CEAF O=C1O[C@H](OC2CCCCC2)[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]12 84725804 VJLLEEYNERQIMB-MOWSAHLDSA-N 252.310 2.012 0 1 CEAF CCCCCCC(=O)N[C@H]1CCCCN(C)C1=O 199262528 LQGJFLLORWVWJK-LBPRGKRZSA-N 254.374 2.084 0 3 CEAF C[C@@H](O)c1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1 221441516 BXCSIMNHTKLBRP-SNVBAGLBSA-N 298.346 2.028 0 1 CEAF COc1ccc(NC(=O)/C=C/c2ccccc2)c(C(N)=O)c1 96923722 OEHLQIRCXNADOK-JXMROGBWSA-N 296.326 2.446 0 1 CEAF COC(=O)Cn1nc(-c2ccccc2)c2cccnc21 95771522 CQTYILZZHKRHGO-UHFFFAOYSA-N 267.288 2.271 0 1 CEAF CCc1nnn(Cc2cc(C)cc(C)c2)c1CCO 653880650 DGUFNBNNTKVPML-UHFFFAOYSA-N 259.353 2.040 0 1 CEAF c1cc2c(s1)[C@@H](Cc1nc3cnncc3[nH]1)OCC2 587034028 BRSYAOCYCPUCIU-LLVKDONJSA-N 272.333 2.271 0 1 CEAF Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(N)=O 587622379 AJPNDBNENMOXTP-UHFFFAOYSA-N 293.124 2.214 0 1 CEAF CCNC(=O)CCc1nc2cc(Cl)nc(Cl)c2[nH]1 587231221 UHYLSWFZLOJEPW-UHFFFAOYSA-N 287.150 2.333 0 1 CEAF CC1(C)OC(=O)C[C@H]1c1nc2ccc([C@H](N)N=O)cc2[nH]1 586912277 VMEPTCJTPYJOQT-QPUJVOFHSA-N 288.307 2.096 0 1 CEAF O[C@@H](C[C@H]1c2ccccc2-c2cncn21)C1CCNCC1 207682979 XRBKUEHFWMLWQX-RDJZCZTQSA-N 283.375 2.204 0 1 CEAF COC(=O)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Cl)n1)(C3)C2 13111093 JQVJDOUPAIXSQL-XYAOECAESA-N 295.770 2.400 0 3 CEAF CCc1cc(Nc2cc(=O)n(CC)c(=O)[nH]2)ccc1C 13798113 MZYHTCQEHQZUIZ-UHFFFAOYSA-N 273.336 2.171 0 1 CEAF CC(=O)OCC1=C[C@H](/C=C(\CO)C(=O)O)[C@@H](C(C)C)CC1 1857535629 FXUZDRZGBNXNEY-ZWJJSVNDSA-N 296.363 2.161 0 1 CEAF Nc1nc(N)c2nc(CSc3ccccc3)ccc2n1 3814918 DKLBFJLXPKVFCS-UHFFFAOYSA-N 283.360 2.482 0 1 CEAF O=c1[nH]nc(-c2ccccc2)c2cc3c(cc12)OCO3 29488649 DUQAZLUZSZOSHZ-UHFFFAOYSA-N 266.256 2.319 0 1 CEAF O[C@H](C1=NCCN1)[C@@H](Oc1ccccc1)c1ccccc1 2356358065 XDZCIICQHCTPPC-HOTGVXAUSA-N 282.343 2.169 0 1 CEAF Cc1ccccc1OCC(=O)O[C@H]1CN2CCC1CC2 6451787 PXURHYVDUPDYDL-HNNXBMFYSA-N 275.348 2.011 0 1 CEAF C[C@@]12CO[C@](C)(O1)[C@]13C[C@@H]2CC[C@]1(C)CC[C@H]3O 104357693 LKEZYVLTHMLNIH-MTWVNVMRSA-N 252.354 2.469 0 1 CEAF in-man O[C@@]12[C@H]3[C@H]4C[C@@H]5[C@@H]6[C@H]4[C@@H]1[C@H]6[C@@H]([C@@H]35)N2CCc1cccc(F)c1 100383268 FYGREZKTJIXWIH-JQNZOFRKSA-N 297.373 2.129 0 3 CEAF in-vitro Cc1cc2ccc(C(=O)[C@@H](O)C(C)C)c(O)c2cn1 2356420762 MNFONVOXPQRHPK-ZDUSSCGKSA-N 259.305 2.448 0 1 CEAF COC1=C2C[C@H](C(C)(C)O)O[C@@H]2N(C)c2ccc(O)cc21 2356829119 IVBPTOHQSZRGAH-HIFRSBDPSA-N 291.347 2.085 0 1 CEAF COc1ccc(NC(=O)/C=C/c2ccc(N)nc2)cc1 64475228 PHXXHEJCSGOOFH-YCRREMRBSA-N 269.304 2.324 0 1 CEAF NCCn1nc2c3c(cccc31)C(=O)c1ccccc1-2 49583206 BELLEOUYTCSNAZ-UHFFFAOYSA-N 263.300 2.206 0 1 CEAF in-vivo C[C@@H](Oc1cc(=O)oc2ccccc12)C(=O)N1CCCC1 95573122 QHBKNDJFHHJRNA-LLVKDONJSA-N 287.315 2.183 0 1 CEAF COc1cc2c3c(c1)O[C@](C)([C@@H]1CCCO1)[C@@H](C2)C3=O 587448023 HCDFXTZRNCXQPR-RBOXIYTFSA-N 274.316 2.380 0 1 CEAF CCCc1c(O)ccc2c1O[C@@H](C(OC)OC)CC2=O 587477447 CLESJSXDEGZQCI-CYBMUJFWSA-N 280.320 2.297 0 1 CEAF CCn1ccnc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587432074 UGFKYTLSFPDCJN-IAQYHMDHSA-N 284.315 2.400 0 1 CEAF Oc1cc(O)nc(SCc2nc3cccc(F)c3[nH]2)n1 586966812 OECOVPXYXLMBKD-UHFFFAOYSA-N 292.295 2.196 0 1 CEAF CCOC(=O)c1cccc2c(=O)c(Br)c[nH]c12 957581956 VTBRBZFOPGBHSB-UHFFFAOYSA-N 296.120 2.467 0 1 CEAF CN1CCc2cn(C)nc2[C@@]12CCNc1c(F)cccc12 963955130 NSVUAAOPSXKFCZ-INIZCTEOSA-N 286.354 2.106 0 1 CEAF CC(C)c1nn(C)c2c1[C@@]1(CCCN(C(C)C)C1)NCC2 962915349 VKESGRQIUCEJTJ-KRWDZBQOSA-N 290.455 2.389 0 1 CEAF COc1cc(OC)c([C@H](C)C(OC)OC)cc1OC 1857630783 VAPRCPMMPXJJIA-VIFPVBQESA-N 270.325 2.435 0 1 CEAF Cc1cc(O)c([C@H](C)CC[C@H](O)C(C)(C)O)cc1O 13377533 TXJTUGYAWQRATI-OTYXRUKQSA-N 268.353 2.422 0 1 CEAF biogenic,in-vitro CCCCOc1ccccc1Cc1cnc(N)nc1N 13781596 VBLPCBQICPKJTP-UHFFFAOYSA-N 272.352 2.411 0 1 CEAF COC(=O)c1c(O)cc(OC)c(CC=C(C)C)c1O 14814666 UOPQBBJHNRRUKO-UHFFFAOYSA-N 266.293 2.402 0 1 CEAF C/C=C\CCCCC(=O)[C@@H](C)C(=O)N1CCC[C@@H]1CO 207942259 LCDBRGPJMWXDGF-JHZNUDOXSA-N 281.396 2.311 0 1 CEAF CN=c1[nH]c(=NCc2ccccc2)[nH]c2ccc(C)cc12 1857602551 IFJFVMSARPRRSV-UHFFFAOYSA-N 278.359 2.436 0 1 CEAF COC1(OC)c2ccccc2[C@]2(O)c3ccccc3C(=O)[C@@H]12 1619739 XMAFWSHOTJIKIO-IAGOWNOFSA-N 296.322 2.194 0 1 CEAF C/C=C1/C(=O)N2C(C(=O)O)=C3[C@@H](OC(C)C)CCC[C@@H]3[C@H]12 28710917 VDZDNZXKYYQECM-UIXYVRDFSA-N 291.347 2.090 0 1 CEAF COc1ccccc1N1C(=O)[C@H]2CC=C[C@H](C)[C@@H]2C1=O 101900935 LMRQDKWWCIAUNB-MJVIPROJSA-N 271.316 2.397 0 1 CEAF NC1=N[C@@H](CCOc2ccc(C(F)(F)F)cc2)CO1 117272217 HVDUVEQZSYBPPJ-VIFPVBQESA-N 274.242 2.188 0 1 CEAF Cc1nn(C)c2c1N=C(c1ccccc1)N1C[C@@H](C)N=C21 27523952 XDQSXMGVPRKYGX-SNVBAGLBSA-N 279.347 2.271 0 1 CEAF CC(=O)O[C@@H]1C[C@](C)(O)[C@@H]2CC[C@](C)(O)[C@@H]2[C@H]2[C@H]1C2(C)C 2356439131 FQCJJEQOIMCROA-RFRODDETSA-N 296.407 2.122 0 1 CEAF COC1=C2C(=O)OC[C@@H]2[C@]2(C)CCCC(C)(C)[C@@H]2[C@@H]1O 2356608771 HNMFXTFSDXGPBX-CXGYHTLGSA-N 280.364 2.267 0 1 CEAF CNCC[C@H](c1ccc(Cl)c(Cl)c1)n1ncnn1 62225505 XENSJUHNMOKFGM-LLVKDONJSA-N 286.166 2.179 0 1 CEAF C[C@@H]1OC2(CCN(C)CC2)[C@H]2SCCS[C@H]12 36288996 CLBMZHWOOZFUDG-AXFHLTTASA-N 259.440 2.087 0 1 CEAF CCCCCOc1ccc2c(c1)CCc1nncc(=O)n1-2 40891717 XDFWRGDQQUJQMX-UHFFFAOYSA-N 285.347 2.295 0 1 CEAF COc1cc(O)c2cc(C)c(OC)c3c2c1C(=O)O3 211214213 IZPKYRULAKTYHI-UHFFFAOYSA-N 260.245 2.404 0 1 CEAF O=C1N=C(NC(c2ccccc2)c2ccccc2)CON1 137151982 LKHWZIGGLHNGNN-UHFFFAOYSA-N 281.315 2.419 0 1 CEAF c1csc([C@@H]2NNCc3nc4ccccc4n32)c1 84724506 RPHKJTHYUHWEGE-CYBMUJFWSA-N 256.334 2.253 0 1 CEAF O=C(Nc1csc2c(=O)[nH]cnc12)c1ccccc1 84671253 CCVKTEFUISSKDG-UHFFFAOYSA-N 271.301 2.237 0 1 CEAF O=C1Nc2ccccc2/C1=C\c1ccc2n[nH]nc2c1 96273710 PXBQEMZXNXEANC-YRNVUSSQSA-N 262.272 2.451 0 1 CEAF COc1ccc2c(=O)cc(/C=C/[S@](C)=O)oc2c1 473119066 MDGSBNGAUUYHCD-QWNKOJSDSA-N 264.302 2.151 0 1 CEAF C[C@@H](c1ccc(N(C)C)cc1)c1nc2c(N)ncnc2[nH]1 587195336 HETHLVORGLJONC-VIFPVBQESA-N 282.351 2.153 0 1 CEAF CC(C)(SCc1nc2cccc(C(=O)O)c2[nH]1)C(=O)O 586958183 ADLGZXVKFHOTPE-UHFFFAOYSA-N 294.332 2.358 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(c1ncccn1)[C@@H](C2)C3=O 587435497 GDJQITUWPVSBKW-MEDUHNTESA-N 282.299 2.148 0 1 CEAF CNC(=O)[C@H]1C[C@H]1c1nc2cc(C)c(Cl)cc2[nH]1 587235676 PVCZWTAYGLFKFR-SFYZADRCSA-N 263.728 2.374 0 1 CEAF c1c2c(cc3[nH]c(CCOCC4CC4)nc13)OCCO2 587783246 JWTMCPJOXKKWJM-UHFFFAOYSA-N 274.320 2.303 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccn(C)n1)O2 587391215 LNUJBMFUBXXFQV-HNNXBMFYSA-N 271.320 2.191 0 1 CEAF Oc1cccc([C@H](O)c2nc3cc(Cl)cnc3[nH]2)c1 586893793 WQRDUMMLGULCDI-NSHDSACASA-N 275.695 2.399 0 1 CEAF Oc1ncnc2[nH]c(-c3csc([C@H]4CCCO4)n3)nc12 587016780 NRHBYCUAYLCQEH-SSDOTTSWSA-N 289.320 2.034 0 1 CEAF COc1cc(Nc2nccc(N(C)C)n2)ccc1F 1857766975 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GROIEEUWLBEWJI-UHFFFAOYSA-N 293.326 2.447 0 1 CEAF C[C@@]1(C[C@H]2CCCO2)NCCc2c(C(=O)O)cccc21 963129528 GGONAXXUSBEWDX-BZNIZROVSA-N 275.348 2.315 0 1 CEAF CN1C[C@@H]2CN(Cc3ccccc3)CCN2c2cccnc21 5822902 QQRKBUQELPSBBI-MRXNPFEDSA-N 294.402 2.222 0 1 CEAF O=C(Oc1cc(=O)oc2cnccc12)c1ccccc1 5934108 SDGBHTMZABFFJU-UHFFFAOYSA-N 267.240 2.407 0 1 CEAF Cn1c(=O)n2nc(-c3ccccc3)nc2c2ccccc21 13860969 IIPCKFGGOXZLKU-UHFFFAOYSA-N 276.299 2.248 0 1 CEAF CN1CC[C@]23CCCO[C@]2(C)[C@H]1Cc1ccc(O)cc13 169347127 HGLCYHZPKULZBG-ZACQAIPSSA-N 273.376 2.459 0 1 CEAF O=C(Oc1cccc(O)c1)[C@@H]1[C@H]2CCC[C@@H]1NCC2 1857627319 YJVDSEPFCOTQFW-LEWSCRJBSA-N 261.321 2.076 0 1 CEAF C[C@@H](NC(C)(C)CO)[C@H](O)c1cccc(Cl)c1 27656804 ODIFXHXFQRJRRL-SKDRFNHKSA-N 257.761 2.122 0 1 CEAF Cc1ccc(-n2sc(=O)n(Cc3ccccc3)c2=O)cc1 84704882 FKTXSHMMTSDZRV-UHFFFAOYSA-N 298.367 2.417 0 1 CEAF C[C@]1(C(=O)O)CCC[C@]2(C)[C@H]3C(CO)=CC[C@@H]2[C@H]31 238781052 IPFAPYPIHIYUJW-MIBAYGRRSA-N 250.338 2.452 0 1 CEAF COc1ccc(NC(=O)[C@@H]2CC(Br)=NO2)cc1 299822024 NDKFJFWRRBHLJU-VIFPVBQESA-N 299.124 2.131 0 1 CEAF Nc1cc2nc([C@H]3C[C@H](O)c4ccccc43)[nH]c2cc1N 586903073 NGEAVMOTFWUHFQ-BONVTDFDSA-N 280.331 2.296 0 1 CEAF Cc1ccc(CCc2nc3ccnc(O)c3[nH]2)cc1N 587249566 CGLDNDDDZKPOIA-UHFFFAOYSA-N 268.320 2.339 0 1 CEAF CC(C)(SCC(=O)O)c1nc2ccc(CO)cc2[nH]1 586959337 LYMURAZOZDDCAT-UHFFFAOYSA-N 280.349 2.108 0 1 CEAF C[C@@H]1C(=O)CC[C@@H]1Cc1nc2cc3c(cc2[nH]1)OCO3 587961032 DEWNYRSSFMWRCF-DTWKUNHWSA-N 272.304 2.449 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]31 587561689 JWPYAOMISLZUQY-XYMMMQBSSA-N 255.277 2.047 0 1 CEAF CN[C@H](c1cccnc1)c1nc2cc(Cl)ncc2[nH]1 587222962 MOQRXRHTBOKRDY-GFCCVEGCSA-N 273.727 2.315 0 1 CEAF CCC(=O)[C@@H](C)SC(=S)NCC/C=C/[S@](C)=O 1857650102 GOCLILMTMPKPFK-XMHUZWLNSA-N 293.479 2.244 0 1 CEAF Cc1nn(C)c2c1C(c1cccc(Cl)c1)=[N+]([O-])CCN2 28101037 GJPPNJSAGLCCOZ-UHFFFAOYSA-N 290.754 2.155 0 1 CEAF O=C1N=C(O)C[C@@]12CCOc1ccc(Cl)cc12 26491653 QDSROYGZRKPAEE-GFCCVEGCSA-N 251.669 2.247 0 1 CEAF O[C@H](c1nnc(-c2cccnc2)[nH]1)[C@H]1CC=CCC1 103176454 XXUXYHHEMLUUDB-JQWIXIFHSA-N 256.309 2.256 0 1 CEAF CCc1nc2c(OCC3CCCCC3)nc(N)nc2[nH]1 103255596 NWRNRGJIWAAOQZ-UHFFFAOYSA-N 275.356 2.457 0 1 CEAF CCOC(=O)Nc1ccc2c(=O)oc(OCC)nc2c1 27526909 GCQXGGDPSKIGPI-UHFFFAOYSA-N 278.264 2.155 0 1 CEAF COc1ccc2c(c1)C(=S)N(C)C[C@@H](CCN(C)C)O2 26284502 CGEFIKSTXLWLDM-GFCCVEGCSA-N 294.420 2.015 0 1 CEAF C[C@@H]1C=CC(C)(C)[C@H](O)CC[C@](C)(O)[C@@H](O)CC1 2356804447 JFKQGTYSPILQGO-XFMPKHEZSA-N 256.386 2.252 0 1 CEAF C[C@H](C=C[C@@H](O)C(C)(C)O)C1CCC(C)(NC=O)CC1 2356808122 YMDJSBKHYHXAKC-ILTLLKDXSA-N 283.412 2.005 0 1 CEAF CC(C=CC1CC1)=C[C@@H]1[C@H](O)[C@@](C)(O)[C@@H]2C(O)=CC=CN21 2356856109 RXDFLXTXPIDPTH-IWCQGFGOSA-N 289.375 2.033 0 1 CEAF C[C@@H]1C[C@H]2C(=O)NC(=O)[C@H]2c2[nH]c3ccccc3c21 195462684 OLOSNFPZLRYELF-JWKOBGCHSA-N 254.289 2.031 0 1 CEAF COc1ccc([C@]23CCN[C@H]2CC(=O)CC3)cc1OC 238782138 VCPNTULCGKJXQB-HOTGVXAUSA-N 275.348 2.057 0 1 CEAF CC(=O)O[C@H]1C[C@@]2(C)[C@@H](OC(C)=O)C[C@H]1C2(C)C 299816726 NVCJQWDGDMQBEX-UHXUPSOCSA-N 254.326 2.306 0 1 CEAF CN(CC(=O)Nc1cc(O)ccc1O)c1ccccc1 299836822 NWFAPRPDACGRSW-UHFFFAOYSA-N 272.304 2.173 0 1 CEAF c1cc(-c2cnc3[nH]cc(-c4cc[nH]n4)c3n2)ccn1 473145735 BMEXQXFYACYCQJ-UHFFFAOYSA-N 262.276 2.410 0 1 CEAF CC(C)(C)C(=O)CN1Cc2ccccc2NCCC1=O 299852697 WMEFDLBULWYMEN-UHFFFAOYSA-N 274.364 2.446 0 1 CEAF Cc1nc(N(C)C)ncc1-c1nc2cncc(Cl)c2[nH]1 587195005 QFICFKRKGKDXQF-UHFFFAOYSA-N 288.742 2.443 0 1 CEAF COC(=O)[C@@H](C)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587398740 HKYLHIYNCHODIF-PSLIRLAXSA-N 277.320 2.110 0 1 CEAF COc1ccc2nc(CCOc3ccc(C=O)cc3)[nH]c2n1 587566871 ZMXIRDGUSBKFTF-UHFFFAOYSA-N 297.314 2.401 0 1 CEAF COc1cc2c3c(c1)O[C@H](c1nc(C)co1)[C@@H](C2)C3=O 587437384 ZIESQHIZKKYVII-HZMBPMFUSA-N 271.272 2.480 0 1 CEAF C[C@H](NC(=O)CC(F)(F)F)c1nc2cccnc2[nH]1 587092940 BTNJAHZZQZIECO-LURJTMIESA-N 272.230 2.088 0 1 CEAF COc1cc2c3c(c1)O[C@]1(C(=O)[C@H](C)C[C@H]1C)[C@@H](C2)C3=O 587447312 PPVDMUADBMZNNJ-ZWYBBUPASA-N 286.327 2.426 0 1 CEAF Cc1nc(N(C)C)ncc1-c1nc2ccccc2[nH]1 587194518 HQSHPOGUULHSPL-UHFFFAOYSA-N 253.309 2.394 0 1 CEAF N=c1[nH]cc2nc(-c3coc4cc(F)ccc34)nc-2[nH]1 587175935 YJMGBRMUMAWWMJ-UHFFFAOYSA-N 269.239 2.269 0 1 CEAF CNC(=O)[C@@H]1C[C@@H]1c1nc2ccc(SC)cc2[nH]1 587234564 HCPYHIMZQCZDRH-DTWKUNHWSA-N 261.350 2.134 0 1 CEAF C[C@H]1CCc2c(sc3c2C(=O)N/C(=C/CC(=O)O)N3)C1 958059143 NFYJRLUPNQTULT-SOBCLFBASA-N 292.360 2.344 0 1 CEAF OC[C@@]1(C2CC2)c2c(F)cccc2C[C@H]2CCCN21 963116461 XLAHOWVBDNUBHF-CZUORRHYSA-N 261.340 2.444 0 1 CEAF CN(C)CCc1c[nH]c2ccc(CCc3nc(N)no3)cc12 13827489 CVSXIEGQYNXATH-UHFFFAOYSA-N 299.378 2.022 0 1 CEAF COc1ccc(C(=O)O[C@H]2CCN(C)C[C@H]2C)cc1OC 169324897 GASMZJREKKLAOQ-YPMHNXCESA-N 293.363 2.201 0 1 CEAF Cc1ccccc1NC(=O)Nc1nc(O)c2n1CCC2 169719168 PQJAEMUCXRVNBP-UHFFFAOYSA-N 272.308 2.487 0 1 CEAF CO/C=C/c1cc2c(cc1C(OC)OC)OCO2 1613361 JDDUFNBYIHNLAO-SNAWJCMRSA-N 252.266 2.324 0 1 CEAF N=c1[nH][nH]c(=NCc2ccccc2Oc2ccccc2)[nH]1 1857549491 OQWJPOYPRUFCOO-UHFFFAOYSA-N 281.319 2.044 0 1 CEAF NC(=O)c1cc2ccccc2n1-c1cccc(CC(=O)O)c1 1857760324 FRDOSHBYEKAKGZ-UHFFFAOYSA-N 294.310 2.357 0 1 CEAF O=C(c1ccccc1)N1C[C@@H]2C[C@H](CN(CC3CC3)C2)C1 101980031 PYABOKZLLAAEOX-HZPDHXFCSA-N 284.403 2.491 0 1 CEAF CC[C@@H](C)[C@@H](N)C(=O)NC(Cc1ccccc1)=C(O)O 100387134 RINRBYJTANBROJ-ZWNOBZJWSA-N 278.352 2.004 0 1 CEAF endogenous,in-vitro Cc1ccccc1[C@H](C)S(=O)(=O)c1cccc[n+]1[O-] 27527047 NEGVALMLWIXYMU-LBPRGKRZSA-N 277.345 2.163 0 1 CEAF CC(C)=CCC[C@](C)(O)[C@@H]1[C@H](O)C[C@@](C)(O)[C@@H]1C 2356848428 PEQRNFISRBKXOW-NIFZNCRKSA-N 256.386 2.252 0 1 CEAF O=C(NC[C@@H](O)c1ccccc1)Nc1ccc2[nH]ncc2c1 84634285 RAQQGZQRWIOKRW-OAHLLOKOSA-N 296.330 2.418 0 1 CEAF O=C(Oc1coc2cc(O)cc(O)c2c1=O)c1ccccc1 49055504 QIPLNJYCUUAIFA-UHFFFAOYSA-N 298.250 2.423 0 1 CEAF O=C1C(=O)[C@H](c2ccccc2)Oc2cccc(O)c21 148273281 JAMYYBIBNWSLEN-HNNXBMFYSA-N 254.241 2.278 0 1 CEAF CC[C@H](C)CN1CCN(C[C@H](C)CC)[C@@H](C2=NCCN2)C1 253633146 FHNPEDBTALQYTO-ARFHVFGLSA-N 294.487 2.067 0 1 CEAF COc1nccc2nc(-c3cnc([C@@H](C)O)s3)[nH]c12 587021633 JHLJIFAJYPGLOO-ZCFIWIBFSA-N 276.321 2.143 0 1 CEAF Oc1ncnc2[nH]c(-c3csc([C@@H]4CCCO4)n3)nc12 587016782 NRHBYCUAYLCQEH-ZETCQYMHSA-N 289.320 2.034 0 1 CEAF O=C(Cc1ccc(Cl)cc1)c1nc2c(O)nncc2[nH]1 587072659 ULHYLBDHRVKSKG-UHFFFAOYSA-N 288.694 2.137 0 1 CEAF COc1cccc(Cc2nc3ccnc(O)c3[nH]2)c1 587931973 SCVGDTQEZKRIMK-UHFFFAOYSA-N 255.277 2.263 0 1 CEAF CC(C)(SCC(=O)O)c1nc2cccnc2[nH]1 586958354 BRIIFRALCOHPSS-UHFFFAOYSA-N 251.311 2.011 0 1 CEAF CC(C)c1nn(C)c2c1[C@@H](C[C@@H]1CCOC1)NCC2 962920157 LNGIZCWHOVHSRX-NWDGAFQWSA-N 263.385 2.157 0 1 CEAF O=C1[C@H]2[C@@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1c1ccc2c(c1)OCO2 2942770 WJJQJFBTEVLVNX-FHYCKABGSA-N 297.310 2.117 0 1 CEAF C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](C)Sc1cccc[n+]1[O-] 7507417 BNZVOKGKAZGXFE-XQQFMLRXSA-N 294.420 2.496 0 1 CEAF Clc1ccc(-n2nnc(-c3ncc[nH]3)n2)cc1Cl 59781912 SUDYBUUVVWVBQW-UHFFFAOYSA-N 281.106 2.359 0 1 CEAF CC(C)C[C@@H](O)[P@](=O)(O)[C@@H](N)Cc1ccccc1 28702348 ZVGVTYGWTRQMOG-OLZOCXBDSA-N 271.297 2.149 0 1 CEAF NN(CCc1ccccn1)c1nc2ccccc2o1 29416132 XWEGCRZMQXHYSH-UHFFFAOYSA-N 254.293 2.146 0 1 CEAF O=C(NC1CCC1)C1=C(O)CCn2c1nc1ccccc12 100025078 FICWJLVGUYJXQN-UHFFFAOYSA-N 283.331 2.378 0 1 CEAF CCCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CN 29127623 UJXZJZLGZRRPNH-ZBFHGGJFSA-N 260.381 2.162 0 1 CEAF Cc1cn(CCCCN2C(=O)c3ccccc3C2=O)cn1 27888668 KKZQHUKQFBSYLC-UHFFFAOYSA-N 283.331 2.268 0 1 CEAF C[C@]1(O)CC[C@@H]2[C@H](C=C[C@]3(C)OCC[C@H](O)[C@]23C)C1 2356751138 KEVWIEQXQUBAOZ-LGFJLYTPSA-N 266.381 2.270 0 1 CEAF CC(=O)NCCc1cccc2ccc([S@@](C)=O)cc12 40847332 VHUITCKFPJTFHR-IBGZPJMESA-N 275.373 2.256 0 1 CEAF c1ccc(Cc2nc3c(c4nccn24)CCNCC3)cc1 45259907 KMADAAWEOMWIDE-UHFFFAOYSA-N 278.359 2.008 0 1 CEAF COC(=O)C[C@H]1C(=O)C[C@@]2(C)[C@H](C)[C@@H](O)C[C@@]2(C)[C@@H]1C 238763804 BCDMBQQUZUNEAL-WIYAMZDGSA-N 282.380 2.188 0 1 CEAF O=C1c2ccccc2C(=O)N1c1cccc2nsnc12 95596268 KHBOYWPDYTVGSJ-UHFFFAOYSA-N 281.296 2.492 0 1 CEAF O=C(Nc1ccc2c(c1)S(=O)(=O)C=C2)c1ccncc1 95591630 CSKSVJQNCHKCAL-UHFFFAOYSA-N 286.312 2.092 0 1 CEAF CO[C@]12C[C@@H]3CCC[C@H](C)[C@]3(C)[C@@H](O)C1=C(C)C(=O)O2 257558390 UTOHVMLCPJSXEB-UPOZRJQOSA-N 280.364 2.410 0 1 CEAF endogenous,in-man O=C(Cc1ccncc1)n1ncc2ccc(Cl)cc2c1=O 587652576 VNYIFLHKXNQNLV-UHFFFAOYSA-N 299.717 2.328 0 1 CEAF CN(C)C(=O)c1ccc2nc(C3CC4(COC4)C3)[nH]c2c1 586916404 LZLAAYNJBHEBEX-UHFFFAOYSA-N 285.347 2.159 0 1 CEAF Cc1ccc2c(ccc3[nH]c(-c4ncc(N)cn4)nc32)n1 587252819 NZDAPMPOJOEGHQ-UHFFFAOYSA-N 276.303 2.459 0 1 CEAF O=C(O)/C=C/C=C\c1nc2cnc(Br)cc2[nH]1 587964809 CLYCGHUZAMFZTE-HSFFGMMNSA-N 294.108 2.374 0 1 CEAF Oc1nccc2nc(Cc3c(F)cncc3Cl)[nH]c12 587176073 LQMALUKAEQPYNG-UHFFFAOYSA-N 278.674 2.442 0 1 CEAF C[C@H](O)Cc1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 586893938 YJOXHKVDNFDAPC-VIFPVBQESA-N 282.347 2.318 0 1 CEAF Cc1cc2c(cc1F)[C@](C(=O)O)(C(F)(F)F)NCC2 962295244 CNRLIFMURULNGB-NSHDSACASA-N 277.217 2.122 0 1 CEAF CN(C)S(=O)(=O)c1ccccc1-c1ccoc1 1772584454 ODIORJLQMUELKI-UHFFFAOYSA-N 251.307 2.197 0 1 CEAF O=C(O)[C@@H]1[C@@H](C(=O)O[C@@H]2C[C@@H]3CC[C@@H]2C3)[C@H]2C=C[C@H]1C2 169295268 AJWCRWFMCWDAOU-DIVMYUDWSA-N 276.332 2.241 0 1 CEAF C=CN(C=C)C(=O)Cn1cc(-c2ccccc2)nn1 1647439 UMGHLTRMYAOFRP-UHFFFAOYSA-N 254.293 2.061 0 1 CEAF CC(C)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@](C)(O)[C@H]2C1=O 2356403295 FIJZSDQXBFFNQT-HPYVJYLESA-N 254.370 2.150 0 1 CEAF C[C@@H](O)[C@H]1CNCCN1CCc1cccc2ccccc12 22929356 SJVAJVIUQKWQOP-RDTXWAMCSA-N 284.403 2.037 0 3 CEAF O=C(O)c1ccc2nc(CNc3ccccn3)[nH]c2c1 66259644 IZHSVXYKRCKRGT-UHFFFAOYSA-N 268.276 2.268 0 1 CEAF COc1cccc2c1[C@@H]1C(=N2)C(C)=c2ccncc2=C1C 2356553369 XXBVPQFOTLJXEL-MRXNPFEDSA-N 276.339 2.315 0 1 CEAF CCCCN1C=CC(=C2N=c3ccc([N+](=O)[O-])cc3=N2)C=C1 36051230 RIFHWTDBDQTSJU-UHFFFAOYSA-N 296.330 2.202 0 1 CEAF O=C(O)c1cn2c(n1)COc1ccc(Cl)cc1-2 34216297 IQHKOWHLRXSPMW-UHFFFAOYSA-N 250.641 2.116 0 1 CEAF NC(=O)c1ccsc1NC(=O)Cc1c(F)cccc1F 71315834 PPKDPHLPNBUSAI-UHFFFAOYSA-N 296.298 2.306 0 1 CEAF CN[C@@H]1CCN(c2ncnc3c2oc2ccc(C)cc23)C1 49111937 IXOKQQLKEWVWIO-LLVKDONJSA-N 282.347 2.483 0 1 CEAF CNCC[C@@]1(C)[C@@H]2CC[C@@H](C)[C@]13C[C@H](O)C(C(=O)O)=C3C2 85549071 OHGKOPAEXRCWCE-CNQLIBLSSA-N 293.407 2.184 0 1 CEAF biogenic,in-vitro CCCCC[C@H](O)CC(=O)NCc1ccc(O)c(OC)c1 95574095 OPIQNMDVTYVMIB-ZDUSSCGKSA-N 295.379 2.348 0 1 CEAF CC(C)C[C@@H]1COc2cc(F)ccc2S(=O)(=O)N1C 96020543 PFIXZUGHBALWCO-LLVKDONJSA-N 287.356 2.253 0 3 CEAF CN(C)c1nccc(NCc2cc(-c3ccco3)n[nH]2)n1 299849453 WFSJEMPOWCPMIX-UHFFFAOYSA-N 284.323 2.138 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccncn1)O2 587395367 QJAPLZDCZOFSEO-ZDUSSCGKSA-N 255.277 2.074 0 1 CEAF NC1CCC(c2nc3ccc([C@H](N)N=O)cc3[nH]2)CC1 587256910 UWMNXJAXSNHZFX-QDPIBXHXSA-N 273.340 2.272 0 1 CEAF C[C@H](Oc1ccc(F)cc1)c1nc2c(O)nc(O)nc2[nH]1 587168263 DNFNCJNHJFPCTD-LURJTMIESA-N 290.254 2.043 0 1 CEAF O=C(O)/C=C/C=C\c1nc2c(C(=O)O)cc(F)cc2[nH]1 587966229 ASIVWNVSYNOCTR-HSFFGMMNSA-N 276.223 2.054 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)([C@@H]1CCCCN1)[C@@H](C2)C3=O 587439955 MWHISCCRKANHKB-RVSPLBMKSA-N 287.359 2.343 0 1 CEAF COC(=O)c1ccc2nc(C[S@@](=O)CC3CC3)[nH]c2c1 586959715 POBZIINCSZTVKF-FQEVSTJZSA-N 292.360 2.008 0 1 CEAF CS(=O)(=O)N1N=C2CCC[C@H]2[C@@H]1c1ccc(F)cc1 1857556701 IJVKWXOWRXXUFD-YPMHNXCESA-N 282.340 2.298 0 1 CEAF NCc1ccc(S(=O)(=O)c2cccs2)s1 1857572816 ZTHKYTCZHRLTGD-UHFFFAOYSA-N 259.377 2.101 0 1 CEAF Cc1cccc(C)c1OCCCCNC[C@@H](C)O 1857656264 CRAKUPZMYSMZOM-CQSZACIVSA-N 251.370 2.433 0 1 CEAF CCOC(=O)c1cnc(=S)n(-c2ccccc2)c1O 5285440 ZCKSJTGZEBFILJ-UHFFFAOYSA-N 276.317 2.484 0 3 CEAF O=c1sn(Cc2ccccc2)c(=O)n1Cc1ccccc1 13472766 SGSVNPJHIDULGL-UHFFFAOYSA-N 298.367 2.168 0 1 CEAF O=C1OC[C@H]2[C@@H]1CC=C[C@@H]2c1ccc2c(c1)OCO2 169347718 YUXZOJLTQPDXCO-GRYCIOLGSA-N 258.273 2.248 0 1 CEAF COc1cccc(CN[C@@]23O[C@@H]4[C@@H]5[C@@H]6[C@H]([C@@H]7C[C@@H]6[C@@H]4[C@@H]72)[C@@H]53)c1 169362931 BVSAGBIUPBGQAE-XEXJQHFJSA-N 295.382 2.268 0 1 CEAF CCCCc1cc(C2=NO[C@H](CO)C2)c(Cl)[nH]1 169729444 ICDMVGHVORQRTM-VIFPVBQESA-N 256.733 2.496 0 1 CEAF COC(=O)[C@H]1C[C@@]2(c3ccccc3)c3ccccc3N[C@H]2N1 203471021 NZCWJEFDEMWPRM-BPQIPLTHSA-N 294.354 2.259 0 3 CEAF O=C1Oc2ccc(cc2)[C@H](O)CNc2cc1ccc2O 1857752961 SUCINPRFZZSBGM-CQSZACIVSA-N 271.272 2.070 0 1 CEAF CC[C@H](C)NC(=O)[C@H]1CCC(=O)N1CCc1ccccc1 220326 XEVOPFSBTAEWDL-DZGCQCFKSA-N 288.391 2.135 0 3 CEAF CC(=O)OCC(=O)c1ccc2ccn(C(C)=O)c2c1 4035134 PRLTXVOLFJIINC-UHFFFAOYSA-N 259.261 2.047 0 3 CEAF CC(C)N1C(=O)CC[C@H]1C(=O)N[C@@H]1CCCC[C@H]1C 4676485 JOUSYBWKVLWJFL-UPJWGTAASA-N 266.385 2.081 0 1 CEAF CCC(=O)Nc1nc(N)c2c(ccc3[nH]ccc32)n1 103297896 LXLWGOUTORYLOY-UHFFFAOYSA-N 255.281 2.042 0 1 CEAF Cc1cc(=O)[nH]c2cc(Nc3cnc(C(=O)O)cn3)ccc12 103197919 NGCARKSWZMEQAC-UHFFFAOYSA-N 296.286 2.068 0 1 CEAF O=C1CN2CCCC[C@@H]2C(=O)N1c1ccc(Cl)cc1F 103292576 CZWZZTBNFJGTFS-GFCCVEGCSA-N 296.729 2.207 0 1 CEAF CC(C)C(=O)N[C@H]1CCCN(C=Cc2ccccc2)C1=O 2356671134 OWCVKUBEZSFCFR-HNNXBMFYSA-N 286.375 2.421 0 1 CEAF C[C@@H]1OC(=O)C[C@@H]2C(C(=O)O)=C[C@H]3CC(C)(C)C[C@@]123 2356804896 ZMLAXRVFMBEJIF-WKGDZTOBSA-N 264.321 2.385 0 1 CEAF Cc1cc(CN(C)Cc2cnn(C(C)C)c2)c(=O)[nH]c1C 23367811 UWLSTZRLXBLBBS-UHFFFAOYSA-N 288.395 2.401 0 1 CEAF Oc1nc(=S)n(Cc2ccc(F)cc2)c2nc[nH]c12 38681305 GMNQNGTVFNOHLD-UHFFFAOYSA-N 276.296 2.382 0 1 CEAF in-vitro Cn1nc(-c2ccc(CCN3CCCC3)cc2)ccc1=O 73195984 LDXDTQGGVQBLFC-UHFFFAOYSA-N 283.375 2.086 0 1 CEAF C=CS(=O)(=O)NCCNc1cccc2ccccc12 220751401 OVMCYNWLJPZNOG-UHFFFAOYSA-N 276.361 2.315 0 1 CEAF C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@](C)(O)[C@H]3C=C12 95591602 SYAJBOVYQHMITJ-PRHQYYMVSA-N 250.338 2.435 0 1 CEAF CC1(C)CC[C@@H](O)[C@]2(C)[C@H]3COC(=O)[C@H]3CC[C@@H]12 238740555 OWPKMRIEVNPBGG-QHUBEEEXSA-N 252.354 2.373 0 1 CEAF Cc1coc2c1C(=O)[C@H]1[C@](C)(C2)C(=O)CC[C@@]1(C)O 238758372 JSTVAWBAYPLCTK-RRFJBIMHSA-N 262.305 2.063 0 1 CEAF C/C(=C\C[C@@]12CCN(C)[C@@H]1N(C)c1ccccc12)CO 238760975 ORPXSJHNYUTKGM-CYJKWWOWSA-N 272.392 2.365 0 1 CEAF CCn1nccc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587433246 WTTBMJLQYUNGAR-BZNIZROVSA-N 284.315 2.400 0 1 CEAF CCOC(=O)c1ccc2[nH]c(/C=C/C=C/C(=O)O)nc2c1 587969070 PWMRQXHCQUPRSG-GGWOSOGESA-N 286.287 2.394 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)C=C(Br)CC3 587366700 PIEPQUDEOVRPAJ-UHFFFAOYSA-N 294.108 2.118 0 1 CEAF C[C@@H]1C(=O)CC[C@H]1Cc1nc2cnc(Cl)[nH]c-2n1 587962044 HTVOSCBZNIJXRO-BQBZGAKWSA-N 264.716 2.116 0 1 CEAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCNC2)N1 587795909 PDVRQZLHXRSFEC-ISVAXAHUSA-N 299.187 2.311 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnn3cccnc13)O2 587396303 YQOGGEUAOLVANK-AWEZNQCLSA-N 294.314 2.326 0 1 CEAF C[C@H]1C(=O)CC[C@@H]1Cc1nc2cccc(C(=O)O)c2[nH]1 587964122 YUBNKBBWFLUDBF-RKDXNWHRSA-N 272.304 2.419 0 1 CEAF CN1CCN=C(c2ncccn2)c2cc(Cl)ccc21 169343269 MGPDXXHYUGWQSW-UHFFFAOYSA-N 272.739 2.417 0 1 CEAF c1ccc(-c2ccccc2OCC2=NCCN2)nc1 13437794 FVHLKYRSFYIRKU-UHFFFAOYSA-N 253.305 2.129 0 1 CEAF CC(=O)O[C@H]1CCc2oc(=O)c3c(O)cc(C)cc3c21 13398179 FJRYQTQEJSGKMI-NSHDSACASA-N 274.272 2.357 0 1 CEAF COc1ccccc1-c1cc(-n2ccnc2)ncn1 4239434 RJLVJOLVJROLHY-UHFFFAOYSA-N 252.277 2.338 0 1 CEAF CCCCCOc1ccc2c(c1)CCc1nnnn1-2 103220559 MHUZVPJVDPIJFI-UHFFFAOYSA-N 258.325 2.330 0 1 CEAF O=C(O)CSc1nccc(-c2ccccc2F)n1 100898182 WKTUHBCMSTZUPZ-UHFFFAOYSA-N 264.281 2.459 0 1 CEAF CC1=CC2=c3ccccc3=N[C@@H](c3sccc3C)N2N1 104008946 MUHOTBIHNCJLOF-MRXNPFEDSA-N 281.384 2.221 0 3 CEAF COC(=O)C[C@H]1CCCN1CCCC=C1C=C(C)C(=O)O1 2356517562 NJJCMBJNEBNBQQ-CYBMUJFWSA-N 293.363 2.181 0 1 CEAF CC(C)(O)[C@@]12CC[C@](C)(O)[C@@H]3CC[C@@](C)(O1)[C@H]3C2 2356641247 JVGWZOWLUZFMHN-WKZARQIDSA-N 254.370 2.246 0 1 CEAF CC(=O)O[C@@H]1C[C@@]2(C)[C@@H]1[C@@](C)(O)C[C@H]1C[C@@](C)(CO)C[C@H]12 2356722359 FISMSZAHUNMKHS-OINWIYPRSA-N 296.407 2.124 0 1 CEAF CC/N=c1/c(NC(=O)C2CC2)c(O)oc2ccccc12 137429582 XFKPNZMHCFBABP-FOWTUZBSSA-N 272.304 2.408 0 1 CEAF COc1ccc(Nc2cnccc2NS(C)(=O)=O)cc1 49020427 OQMQZCNXFUWGMQ-UHFFFAOYSA-N 293.348 2.205 0 1 CEAF COc1c(O)ccc(/C=C/[C@@]2(C)C=CC(=O)O2)c1OC 96901589 IPNLQMAIAURCCG-VFADXPBXSA-N 276.288 2.294 0 1 CEAF O=C1[C@@H]2CCCN2[C@H](c2ccco2)N1c1nccs1 618006792 HYIFXSJIOTYFFI-ONGXEEELSA-N 275.333 2.246 0 1 CEAF COC(=O)C[C@@H]1c2cccnc2C(=O)N1Cc1ccccc1 299852770 XHPMNISQWCVBRP-CQSZACIVSA-N 296.326 2.342 0 1 CEAF N[C@@H](c1ccsc1)c1nc2cc3c(cc2[nH]1)OCCO3 587025478 GSXALSDLEMLUIG-ZDUSSCGKSA-N 287.344 2.444 0 1 CEAF COc1ccc2c(c1)C[C@@H](c1nc3c(O)ncnc3[nH]1)CC2 587944944 BJGBVQVCQHQYLJ-JTQLQIEISA-N 296.330 2.340 0 1 CEAF COc1nccc2nc(C[C@@H]3CCC(=O)[C@H]3C)[nH]c12 587960736 AYQOQRXNBLMQCN-IUCAKERBSA-N 259.309 2.124 0 1 CEAF CNC(=O)[C@@H]1C[C@H]1c1nc2ccc(OC(F)(F)F)cc2[nH]1 587235176 MRBOFRBBNDLHLW-HTQZYQBOSA-N 299.252 2.311 0 1 CEAF Oc1cccc(CCc2nc3ccnc(O)c3[nH]2)c1 586896470 RNKWKAXJBJZOGM-UHFFFAOYSA-N 255.277 2.154 0 1 CEAF Cc1nc2nc(O)nc(O)c2cc1Cc1ccccc1F 587368807 XPMYOTIFUVCBPZ-UHFFFAOYSA-N 285.278 2.474 0 1 CEAF COc1ccc2[nH]cc3c2c1CC[C@H]3CNC(C)=O 13762995 WYLRPNYGOBPRLJ-JTQLQIEISA-N 258.321 2.342 0 1 CEAF C[C@]1(F)CCC[C@H]1Nc1c(C(N)=O)cnn2cccc12 203810743 UPBRYBJZTWHUQK-RISCZKNCSA-N 276.315 2.126 0 1 CEAF in-vitro Nc1cc2ncnc(Nc3cccc(O)c3)c2cn1 21289359 UNRPCVUDZXTDLE-UHFFFAOYSA-N 253.265 2.056 0 1 CEAF O=C1N(c2ccccc2)CCN1[C@@H]1CN2CCC1CC2 3782647 FBCZFWFTGPFXAA-OAHLLOKOSA-N 271.364 2.023 0 1 CEAF C[C@@H](CN1CCc2c(c(=O)oc3ccccc23)C1)N(C)C 27757083 NMWHCTHSUBOKAC-LBPRGKRZSA-N 286.375 2.101 0 1 CEAF CSCC[C@H](O)C(=O)N[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C 103225559 MBQBJJYSQKNICN-ZAZJYDDPSA-N 285.453 2.431 0 1 CEAF CCCCN1c2c(c(C)nc3ncnn23)C[C@H]1CC 28015412 NWCFCSOGDMPHFG-LLVKDONJSA-N 259.357 2.374 0 1 CEAF CCN(CC)C(=O)[C@]1(c2ccccc2)[C@H](CN)C1(C)C 29047087 NGJYHUYANNRTCI-PBHICJAKSA-N 274.408 2.408 0 1 CEAF COc1cc(-n2cnc3ccccc32)sc1C(N)=O 66114299 KEUXAQBCBLZTJR-UHFFFAOYSA-N 273.317 2.195 0 1 CEAF C[C@]1(O)CCC[C@@]2(C)CCC(=C(CO)CO)C[C@H]12 2356829787 JBXXDJKFQDESAJ-KKUMJFAQSA-N 254.370 2.009 0 1 CEAF Cc1cc(N2CCC(C(N)=O)CC2)nc2cc(F)ccc12 32541377 LWAKFNQTQMPXRL-UHFFFAOYSA-N 287.338 2.384 0 1 CEAF CCCn1cc(C(=O)c2ccc(OC)cc2O)ccc1=O 45259395 LMDBGUYNZQEJOK-UHFFFAOYSA-N 287.315 2.204 0 1 CEAF O=C(Oc1ccc(F)cc1)N1CCN2CCC1CC2 43069717 UIEUWYVLTWWADX-UHFFFAOYSA-N 264.300 2.105 0 1 CEAF COc1cc(N2CCN(c3cnccc3C)C2=O)ccn1 148763905 AOBJYZSGNJYOIH-UHFFFAOYSA-N 284.319 2.240 0 1 CEAF COc1cccc(CCc2nc3ccnc(O)c3[nH]2)c1 587932072 WABQLTZKJILDQU-UHFFFAOYSA-N 269.304 2.457 0 1 CEAF N=c1[nH]ccc2nc(-c3cnc(Cl)s3)[nH]c12 587024004 YVIFQQRVKKAYLV-UHFFFAOYSA-N 251.702 2.147 0 1 CEAF Cc1cc2c(O)nc(O)nc2nc1-c1ccc(C(=O)O)cc1 587560692 INCVEPSJSRSQEH-UHFFFAOYSA-N 297.270 2.110 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(Cn1ccnc1)[C@@H](C2)C3=O 587431640 PTZYANMNOVSMJP-LRDDRELGSA-N 284.315 2.098 0 1 CEAF N[C@@H](c1ccsc1)c1nc2cccc(C(=O)O)c2[nH]1 587025819 RQUUSZMYHHTVIO-JTQLQIEISA-N 273.317 2.371 0 1 CEAF COCCOC(=O)C[C@@]1(C)NCCc2ccc(F)c(C)c21 962142110 FLIOTIRVSDZORD-MRXNPFEDSA-N 295.354 2.075 0 1 CEAF COc1ccc(C2=C(O)C(=O)N3CCCC[C@@H]23)cc1 1857766820 MOQIENPWZOXBDC-LBPRGKRZSA-N 259.305 2.359 0 1 CEAF C[C@H](c1ccccc1)n1cc(C(=O)N2CCCC2)nn1 203475631 NUPZNCNWHWUTHW-GFCCVEGCSA-N 270.336 2.123 0 3 CEAF CSC1=NCCN1C(=O)c1ccc(F)c(F)c1 429392 OYXZYTFNNKPXJX-UHFFFAOYSA-N 256.277 2.140 0 1 CEAF CC(C)OC(=O)NCCn1cc(-c2ccccc2)nn1 1647434 SNQPUBRDMKSAHT-UHFFFAOYSA-N 274.324 2.080 0 1 CEAF C[C@@]12CCC[C@@](O)(C1)[C@@H]1C[C@]3(CC[C@H](CO)C3)[C@H]1[C@H](O)C2 2356351946 ISRUEVDBKYNTDC-ZXIGKLQCSA-N 294.435 2.477 0 1 CEAF [O-][n+]1cc(-c2cccc3ccccc23)[n+]([O-])c2c1CCC2 2985396 CRRXDFPYPAMCBG-UHFFFAOYSA-N 278.311 2.262 0 1 CEAF CC1(C)CC[C@H](O)[C@]2(C)[C@@H]3COC(=O)C3=CC[C@@H]12 2356396983 CARRQZUFRIOSMY-OXJKWZBOSA-N 250.338 2.293 0 1 CEAF C[C@]1(O)CC[C@@H]2[C@](C)(CO)CCC[C@@]2(C)[C@@H]1CCO 2356529657 OSLJXGPVHCLGHU-CWVYHPPDSA-N 270.413 2.335 0 1 CEAF COc1cccnc1-c1ccc(F)c2c1O[C@@H](CN)C2 67821265 DKFUALGYAQPHTG-SECBINFHSA-N 274.295 2.159 0 1 CEAF CC(C=C[C@H]1C(C)(C)CCC[C@@]1(O)CO)=CC(=O)O 2356815147 CPCPGWKAUSNIIR-SWLSCSKDSA-N 268.353 2.123 0 1 CEAF CC(C)OC(=O)C[C@@H]1CC(c2ccc(O)cc2)=NO1 34633603 AVEDXWAYCCIJLX-LBPRGKRZSA-N 263.293 2.227 0 1 CEAF CC[C@@H](C)C(=O)Nc1cc(C(=O)O)c(F)cc1NC(C)=O 43078995 TVKITEIFJSVNMU-SSDOTTSWSA-N 296.298 2.467 0 1 CEAF O=c1c2c3c(sc2ncn1-c1ccccc1)CNCC3 84690153 SRHPIRCIIPVMML-UHFFFAOYSA-N 283.356 2.093 0 1 CEAF C[C@@H]1C(=O)CC[C@H]1Cc1nc2cc3c(cc2[nH]1)OCC(=O)N3 587963019 LEABQFLSHNNQSX-IUCAKERBSA-N 299.330 2.052 0 1 CEAF CC1(C)OC(=O)C[C@H]1c1nc2ccc(C(=O)O)cc2[nH]1 586910289 OJXKZMWNHOVIKO-QMMMGPOBSA-N 274.276 2.070 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c[nH]ccc1=N)O2 587390629 OTVRWEGEQOYJBQ-AWEZNQCLSA-N 269.304 2.091 0 1 CEAF Clc1ncnc2[nH]c(Cc3csc4nccn34)nc12 587041298 YAZWSXURELFCLT-UHFFFAOYSA-N 290.739 2.306 0 1 CEAF COc1ccc2nc(CC[C@@H](C)CC(=O)O)[nH]c2n1 587963308 SKFUQAUKOYECMH-MRVPVSSYSA-N 263.297 2.010 0 1 CEAF CC(C)(Br)c1ccc2c(O)nc(O)nc2n1 587367519 XNJGKOIJEMTDHW-UHFFFAOYSA-N 284.113 2.066 0 1 CEAF C[C@@H](O)c1ncc(-c2nc3ccc(CO)cc3[nH]2)s1 587021661 JZBICKCUOOMQKU-SSDOTTSWSA-N 275.333 2.232 0 1 CEAF COc1cc2c3c(c1)O[C@]1(C[C@H](C)[C@@H](C)C1=O)[C@@H](C2)C3=O 587447490 SJZSBBAKOGKSED-FQSYGCIJSA-N 286.327 2.426 0 1 CEAF O=C(c1ccco1)n1ncc2ccc(Cl)cc2c1=O 587651460 AERBYSCYNZAPTK-UHFFFAOYSA-N 274.663 2.331 0 1 CEAF CCOC(=O)[C@@H]1C[C@@H]1Cc1ccc(OC)c(OC)c1 1772600245 TZWXCMHKEUEWIC-NWDGAFQWSA-N 264.321 2.446 0 1 CEAF O[C@@]12[C@H]3[C@H]4[C@@H]5C[C@@H]6[C@H]4[C@@H]3[C@@H]([C@H]6[C@H]51)N2Cc1ccc(F)cc1 169296056 ZNCNRWUMNFNHSO-CKZKSATBSA-N 283.346 2.086 0 1 CEAF CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2CC=C[C@@H]3[C@H]1C5 105438567 JNJFKTKRRMLCEB-WOKLECCJSA-N 269.344 2.227 0 1 CEAF in-vitro COc1ccccc1C(=O)NC[C@H](c1cccnc1)N(C)C 59837254 ORXBNCOHZNHNKW-OAHLLOKOSA-N 299.374 2.123 0 3 CEAF CC1(C)CCC(=O)[C@H]2[C@@H]1CC=C1CO[C@H](OC=O)[C@@H]12 100889365 MIBOGOAYMHICPV-SCUASFONSA-N 264.321 2.084 0 1 CEAF endogenous,in-man COC(=O)[C@H]1[C@H](c2ccc(N)cc2)C[C@@H]2CC[C@H]1N2C 27109193 NFYQZRCMOMKICY-XQLPTFJDSA-N 274.364 2.008 0 1 CEAF COc1cccc2c1C(=O)O[C@H]2[C@@H](O)c1ccc(O)cc1 2356693632 LYNFREMMAZMUMW-LSDHHAIUSA-N 286.283 2.346 0 1 CEAF Clc1ccccc1[C@@H]1Cc2n[nH]c(-c3nnn[nH]3)c2C1 40977519 JAKPSLPISUPJQR-ZETCQYMHSA-N 286.726 2.126 0 1 CEAF COC(=O)[C@H]1[C@H](c2ccccc2)C[C@@H]2CC[C@H]1[S@@]2=O 40587730 AUZHDTDROMEYNY-NEXRYAKISA-N 278.373 2.243 0 1 CEAF Cc1cc(C)nc(N2C[C@@H]3ON=C(c4ccccc4)[C@H]3C2)n1 263590350 TUWFZVBXZPZKPA-GJZGRUSLSA-N 294.358 2.333 0 3 CEAF NC[C@H]1CC[C@H](C(=O)O[C@H]2OC(=O)c3ccccc32)CC1 299846164 WZUAOUGCXUTNRC-MMPTUQATSA-N 289.331 2.164 0 1 CEAF CN(Cc1ccccc1)[C@@H]1[C@@H]2[C@@H]3C(=O)[C@H]4[C@@H]5C[C@@H]([C@@H]2[C@H]53)[C@H]41 299845621 MPBJQDFYALBXED-RYYFKJJTSA-N 279.383 2.444 0 1 CEAF COc1cccc2c1Cc1cc3c(O)nc(O)nc3nc1-2 587561289 NGCKDLGOTIPZSL-UHFFFAOYSA-N 281.271 2.016 0 1 CEAF C[C@@H]1CC=CC[C@H]1c1nc2cccc(S(N)(=O)=O)c2[nH]1 587969823 AILOSOQRHJFTSI-NXEZZACHSA-N 291.376 2.280 0 1 CEAF OCc1ccc(F)c(-c2nc3cc4nc(O)[nH]c4cc3[nH]2)c1 587139968 BSSFOLFURSKCHQ-UHFFFAOYSA-N 298.277 2.443 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnccn1)O2 587393717 KNWAURUNYWIFAD-CYBMUJFWSA-N 255.277 2.074 0 1 CEAF C[C@H](F)[C@@H](N)c1nc2c(F)cnc(Br)c2[nH]1 587122811 GUSXAOBAFZVBOK-WVZVXSGGSA-N 291.099 2.217 0 1 CEAF O=c1c2cc(Cl)ccc2cnn1-c1nc2ccccn2n1 587654831 NSMPOALANCPCEP-UHFFFAOYSA-N 297.705 2.082 0 1 CEAF N[C@@H](N=O)c1ccc2nc(-c3cnc(Cl)nc3)[nH]c2c1 587085684 AXUILEJOAUNUOG-JTQLQIEISA-N 288.698 2.397 0 1 CEAF CN1CCc2cn(C)nc2[C@]12CCNc1c(F)cccc12 963955131 NSVUAAOPSXKFCZ-MRXNPFEDSA-N 286.354 2.106 0 1 CEAF c1cc2c(c(-c3nn4cnnc4s3)c1)OCCC2 1857543959 APKAGHBVYCFQQD-UHFFFAOYSA-N 258.306 2.178 0 1 CEAF CCC[C@@H](CCO)Nc1nc(N)nc2ccc(F)cc12 205000164 PEFXIYQZSPFZKU-JTQLQIEISA-N 278.331 2.314 0 1 CEAF O=C(O)c1ccnc(-n2nccc2-c2cccc(O)c2)c1 146566152 QVSDPEWGBYKEDU-UHFFFAOYSA-N 281.271 2.338 0 1 CEAF CC(=O)[C@H]1CC[C@@H]2[C@H](CC[C@]3(C)[C@@H](O)CC[C@@H]23)[C@H]1C(=O)O 5712817 YSPFIJZUVVPAKP-NCGRVNECSA-N 294.391 2.490 0 1 CEAF CCOC(=O)[C@H]1C(C)=NC(=O)N[C@@H]1c1ccc(C)cc1 169700212 WOKJMFGCGNYTJU-QWHCGFSZSA-N 274.320 2.400 0 1 CEAF C[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl 34121572 YWLLBOPMOKQGIQ-LLVKDONJSA-N 272.135 2.493 0 1 CEAF O=C(OCc1ccccc1)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 307358 ZYHNWUUZQVZDNM-CRWXNKLISA-N 272.300 2.253 0 1 CEAF C[C@@H]1CC[C@]2(CC1=O)[C@H](C)CC[C@@H]2[C@@H](CO)C(=O)O 2356412031 FZKJTEBLRODROD-LEQHPZHVSA-N 268.353 2.101 0 1 CEAF CC(C)CNC1=C[C@H]2C(C(F)(F)F)=CC(=O)N[C@@H]2C=C1 101108610 ZWOKYTPPSINULB-CMPLNLGQSA-N 286.297 2.289 0 1 CEAF CON(C)C(=O)c1cncn1[C@H](C)c1ccccc1 29053866 NRMRICJXQKALCH-LLVKDONJSA-N 259.309 2.126 0 1 CEAF O=C(O)Cn1c(=O)oc2ccc(-c3ccccc3)cc21 59824250 ONXXBYHKIJBYIO-UHFFFAOYSA-N 269.256 2.346 0 1 CEAF COc1ccc2[nH]cc(C(=O)NC3C[C@H]4CC[C@H](C3)N4)c2c1 101633453 YGIAISDOARLTNV-GHMZBOCLSA-N 299.374 2.189 0 1 CEAF CCC[C@@]1(C)C(=O)Nc2ccc(C3=NNC(=O)CC3)cc21 29489503 NAGKCHBVPRBWPG-MRXNPFEDSA-N 285.347 2.311 0 1 CEAF O=C(Cc1c[nH]c2ccccc12)NN1CC=CCC1 29569392 BRFWNFXSNXWWCY-UHFFFAOYSA-N 255.321 2.004 0 1 CEAF CC1=CC[C@@H]2[C@@H]1[C@@H]1OC(=O)[C@H](C)[C@H]1CC[C@]2(C)O 2356494420 CWACFPQPFUIHTR-RWXDJMAFSA-N 250.338 2.291 0 1 CEAF CCc1cc(O)n2nc(NCc3cccc(C)c3)nc2n1 21785397 XNYOCCDQSMUDIJ-UHFFFAOYSA-N 283.335 2.313 0 1 CEAF COC=C(C(=O)OC)[C@@H](C)[C@@H](O)C=Cc1ccccc1 2356652817 REMSURQDUDTWHG-DOMZBBRYSA-N 276.332 2.400 0 1 CEAF COC(=O)C=CC=C[C@H](O)CC=CCCC[C@H](C)OC=O 2356676404 SLCLUHMKZHGNPF-LSDHHAIUSA-N 296.363 2.311 0 1 CEAF S=C(N1CCOCC1)[C@]1(c2ccccn2)CCCS1 26731678 AZHPQDXIVJOSHB-CQSZACIVSA-N 294.445 2.464 0 1 CEAF O=C(O)c1ccc(OCOc2ccc(C(=O)O)cc2)cc1 39235416 ITEKDBLBCIMYAT-UHFFFAOYSA-N 288.255 2.498 0 1 CEAF O=C(NCCNC[C@@H](O)c1ccccc1)Nc1ccccc1 40640915 NDOIJOBFLZAZEY-MRXNPFEDSA-N 299.374 2.131 0 1 CEAF Oc1nc(=S)[nH]c2cc(-c3ccc(F)cc3)nn12 96928232 LQURIYYFJXLKRZ-UHFFFAOYSA-N 262.269 2.299 0 1 CEAF O=C(Nc1ccccc1)[C@@H]1CC(Br)=NO1 299822031 NHGWZXQLYNMFPE-QMMMGPOBSA-N 269.098 2.122 0 1 CEAF O=C(O)/C=C/C=C\c1nc2cc(F)c(C(=O)O)cc2[nH]1 587969116 QJBQQTNIAYASHB-HSFFGMMNSA-N 276.223 2.054 0 1 CEAF O=NCc1ccc(-c2nc3c(O)nc(S)nc3[nH]2)cc1 587189716 FVUJQVOEDJSWCC-UHFFFAOYSA-N 287.304 2.281 0 1 CEAF O=C(O)COCc1nc2cc(Cl)cc(Cl)c2[nH]1 587562652 BFBCLWZYAJEDAF-UHFFFAOYSA-N 275.091 2.471 0 1 CEAF Nc1cncc(-c2nc3cc(Br)ncc3[nH]2)c1 587254607 RLXFRJMWHPAYDV-UHFFFAOYSA-N 290.124 2.365 0 1 CEAF c1ccc(C[C@H]2N[C@@H](c3nc4cncnc4[nH]3)CS2)cc1 587042333 SFNCTOSXKRRAOM-OLZOCXBDSA-N 297.387 2.299 0 1 CEAF COc1cc(OC)c2[nH]c(-c3csc(O)n3)nc2c1 587018082 SSEHNXHDPOWHTB-UHFFFAOYSA-N 277.305 2.409 0 1 CEAF CCc1cc2c(O)nc(O)nc2nc1-c1ccccn1 587554564 JGGKDJVPOBTQTP-UHFFFAOYSA-N 268.276 2.060 0 1 CEAF C[C@H](Oc1ccc(F)c(F)c1)c1nc2c(O)ncnc2[nH]1 587148962 FFAZQKBYDQGMDI-LURJTMIESA-N 292.245 2.477 0 1 CEAF CNC(=O)[C@@H]1C[C@@H]1c1nc2cccc(OC(F)(F)F)c2[nH]1 587236739 YTGGUWIBNUFALY-NKWVEPMBSA-N 299.252 2.311 0 1 CEAF Cn1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)nn1 587517704 SJEYHYHTTPDFTR-HNNXBMFYSA-N 283.331 2.400 0 1 CEAF O=C1C[C@H]2C[C@@H](C1)C[C@]1(C2)NCCc2nc3ccccn3c21 962987493 MUAHAHGBTKWUEJ-MCBXIFIFSA-N 295.386 2.455 0 1 CEAF COc1cc(-c2nc3ccccc3c(=O)[nH]2)cc(OC)c1O 149875562 BHRDTEFAJMKLHB-UHFFFAOYSA-N 298.298 2.313 0 1 CEAF CCN1c2ccc(CO)cc2N(C)C(=O)c2cccnc21 5842796 GTQNELHJUMBIAX-UHFFFAOYSA-N 283.331 2.322 0 1 CEAF CC(C)(C)OC(=O)C[C@]12CCCC[C@@H]1NC(=O)O2 12472882 KTWGVHFTXVIIAD-TVQRCGJNSA-N 255.314 2.139 0 3 CEAF CSc1ccc(Cl)cc1NCC1=NCCN1 13473774 ZHDIISZEXUGDAJ-UHFFFAOYSA-N 255.774 2.476 0 1 CEAF CCN(CC)CCS[C@@H](N=O)c1nc(C)no1 169713440 NBZLESXDGHMIEY-SNVBAGLBSA-N 258.347 2.218 0 1 CEAF c1coc(CNc2c3c(nc4ncnn24)CCCC3)c1 1351007 LNIBNFICJNUDDB-UHFFFAOYSA-N 269.308 2.208 0 3 CEAF COc1ccc2sc3c(c2c1)NC[C@H](C)NC3=O 3647052 QAQKNZRNOQBKRE-ZETCQYMHSA-N 262.334 2.454 0 1 CEAF c1cncc(CN[C@H]2[C@H]3[C@H]4C[C@H]5[C@@H]6[C@H]4C[C@H]3[C@H]6[C@@H]52)c1 101700068 CNPQMMDLXZBMLB-PSATWGKYSA-N 252.361 2.318 0 1 CEAF O=c1c2c(nc3c(-c4ccccc4)c[nH]n13)CCC2 103906066 MSUZIECQRKJLCE-UHFFFAOYSA-N 251.289 2.178 0 3 CEAF CC[C@@H]1C(=O)N2C=CC=CC2=[N+](CC2CCCCC2)C1=O 28261212 KSDRGEMHUNYOQD-CQSZACIVSA-N 287.383 2.456 0 1 CEAF CCNc1nc(NC2CC2)c2ncn(CC3CC3)c2n1 26944503 CVFFGIHSLKXCET-UHFFFAOYSA-N 272.356 2.242 0 1 CEAF O=C1NC(=O)[C@]2(N1)c1ccccc1CC[C@@H]2c1ccccc1 26485779 YLNQHRSUKYRKIS-QAPCUYQASA-N 292.338 2.451 0 1 CEAF Cc1noc(C)c1Cn1cc(NC(=O)c2cc[nH]c2)cn1 116674464 WUDHQHDFUZPJOE-UHFFFAOYSA-N 285.307 2.117 0 1 CEAF CC1=CC[C@]2(C)C[C@H](O)[C@](O)(C(C)(C)O)[C@@H]2CC1 2356797705 OIQDRCFPGRCOGU-OSRDXIQISA-N 254.370 2.006 0 1 CEAF COc1c(OC)c(O)c2c(=O)cc(C)oc2c1C 1581585 LTVYEBXCAHVDNQ-UHFFFAOYSA-N 250.250 2.133 0 1 CEAF biogenic COc1ccc(-c2nc(Cn3cnc(CCN)c3)co2)cc1 72182126 DDFPQVVXEMDQMP-UHFFFAOYSA-N 298.346 2.096 0 1 CEAF CN(Cc1cnc(N)nc1N)c1cccc2ccccc12 49089125 XLKLEVPJHMWYDK-UHFFFAOYSA-N 279.347 2.431 0 1 CEAF COCCNc1cc(-c2cccc(OC)c2)ncn1 82160766 RGOGGSAOWGAYBS-UHFFFAOYSA-N 259.309 2.211 0 1 CEAF CC(C)[C@H]1SC(N[C@@H]2C[C@H]3CC[C@@H]2C3)=NC1=O 49090068 HSBAWYZAAMESPW-LNFKQOIKSA-N 252.383 2.419 0 1 CEAF CCCCC(=O)Oc1coc2cc(O)cc(O)c2c1=O 49070070 KDJQXJSYLZAJSK-UHFFFAOYSA-N 278.260 2.300 0 1 CEAF CCCC[C@H](N)[P@](=O)(O)C(=S)NCCCSC 49071676 VDXZGKKWQFXKPU-SECBINFHSA-N 298.414 2.359 0 1 CEAF CCOC(=O)[C@H]1Nc2ccccc2Nn2cccc21 96908749 TZZZBTWTMFWCPS-ZDUSSCGKSA-N 257.293 2.393 0 1 CEAF COc1cc2c3c(c1)O[C@@H](c1cnn(C)c1C)[C@@H](C2)C3=O 587432065 MITBSTKSBJOBRE-MEDUHNTESA-N 284.315 2.226 0 1 CEAF COc1cc2c3c(c1)O[C@@H](C1CCN(C)CC1)[C@@H](C2)C3=O 587445749 XWPQLQVPRVYTKM-GUYCJALGSA-N 287.359 2.153 0 1 CEAF C[C@@H](O)c1ncc(-c2nc3cccc(C(=O)O)c3[nH]2)s1 587022832 ZRZRQEMLCZDYMH-ZCFIWIBFSA-N 289.316 2.438 0 1 CEAF Cc1ccc(-c2nc3c(O)nc(S)nc3[nH]2)c(F)c1 587146804 XFTZKUMIKYWYON-UHFFFAOYSA-N 276.296 2.462 0 1 CEAF COc1cc2c3c(c1)O[C@@]1(CCOC[C@@H]1C)[C@@H](C2)C3=O 587452515 DMJMQXKXEYBVPK-RVIYUIFMSA-N 274.316 2.238 0 1 CEAF O=C(O)COCc1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587562934 JQCJYKARGHVXAU-UHFFFAOYSA-N 292.188 2.322 0 1 CEAF CN1CC[C@]23CCCO[C@H]2[C@H]1Cc1ccc(O)cc13 169347130 RFNWFZMJOKXVOP-PMPSAXMXSA-N 259.349 2.069 0 1 CEAF O=C(O)CCC[C@]1(C(=O)O)NCCc2cccc(Cl)c21 963379426 IBVHGOCHAMQDJU-AWEZNQCLSA-N 297.738 2.021 0 1 CEAF CC(=O)C1(C(O)=C([N+]#N)S(=O)(=O)c2ccccc2)CC1 1857624220 MFYLMUGCXROFCS-UHFFFAOYSA-O 293.324 2.410 0 1 CEAF FC(F)(F)CCc1ccnc2c1CC[C@@H]1CNCCN21 1857763502 ZLOMTQBPDHCEQU-LLVKDONJSA-N 285.313 2.301 0 1 CEAF COc1ccc(CNc2ncnc3cc(N)ncc23)cc1 13743467 WANNBVICBHCQGP-UHFFFAOYSA-N 281.319 2.228 0 1 CEAF CC[C@H](OC[n+]1ccn(C)c1CN=O)C(C)(C)C 169713002 LKHSGYREDJLIPU-NSHDSACASA-N 254.354 2.378 0 1 CEAF Cc1cc(N2C(=O)[C@@H]3CCCN3[C@H]2c2ccccc2)no1 245073 JZCACWOHRODOGV-DZGCQCFKSA-N 283.331 2.493 0 3 CEAF CO[C@@H]1C2=C(C)C(=O)O[C@H]2C[C@@H]2CC[C@@H](O)[C@@H](C)[C@]21C 100829339 OBOOZVIHEDVWHF-QYAFKOEHSA-N 280.364 2.060 0 1 CEAF endogenous,in-man COc1ccc2c(c1)O[C@H](C)[C@H](n1ccnc1)C2=O 27407480 CJFKUNZCKIDNLW-RNCFNFMXSA-N 258.277 2.097 0 1 CEAF O=C(O)[C@@]12C3CCC(CC3)[C@@]1(C(=O)O)[C@H]1CC[C@H]2C1 105517737 QFVWZVKEPRXVKZ-VLAJFJQESA-N 264.321 2.378 0 1 CEAF C[C@H]1CC[C@H](C)N1C(=O)[C@@]1(c2ccccc2)C[C@@H]1CN 26964190 CIUDGXXHIKDWQV-YOKBYHGQSA-N 272.392 2.302 0 1 CEAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@H]3[C@@]1(C)C5 29239695 OPPIWIFAYSYOIT-RNJTYBCJSA-N 299.370 2.020 0 1 CEAF CC[C@@H]1C[C@]2(CC)OC(=O)[C@]3(CC)OC(=O)[C@H]1[C@H]23 2356602901 PBHOTJZAVGMWDU-FDACTJFASA-N 252.310 2.060 0 1 CEAF CN1CC[C@]23CC[C@@H](O)C[C@@H]2Oc2cccc(c23)C1 2356760729 IYVSXSLYJLAZAT-IVMMDQJWSA-N 259.349 2.066 0 1 CEAF O=C(O)[C@H]1CCCN1C(=O)c1coc(-c2cccs2)n1 82085190 WRCVUNWVIIYECP-SECBINFHSA-N 292.316 2.092 0 1 CEAF CC(=O)[C@H]1C(=O)N[C@@]23CCCC[C@@H]2[C@@H]1c1ccccc1O3 36496873 YCNCDABLVFQUIN-JJAZEVLHSA-N 285.343 2.384 0 1 CEAF CN(C)C(=O)Oc1cccc([C@@H](O)CN2CCCCC2)c1 1911581137 IKGOPWHKZOYCOF-HNNXBMFYSA-N 292.379 2.266 0 1 CEAF C=CS(=O)(=O)NCCOc1ccc2ccccc2c1 220751220 QKQLRXGKHJYIHO-UHFFFAOYSA-N 277.345 2.282 0 1 CEAF CCOC(=O)c1cc(Cl)[n+]([O-])c2ccc(F)cc12 84669774 ZOVNVEVWJORTSX-UHFFFAOYSA-N 269.659 2.442 0 1 CEAF C[C@@H](CO)Oc1ccc2cc(NC(=O)C3CC3)ncc2c1 144370137 VYVBIQYZCBIUEY-JTQLQIEISA-N 286.331 2.343 0 1 CEAF C[C@H]1CO[C@@H](O)[C@@H]2[C@H]1[C@@H]1[C@H](CC[C@]2(C)O)C1(C)C 238764881 COBXIBUCVCLXPP-DNVBENIRSA-N 254.370 2.021 0 1 CEAF Cc1ccc2cc(NC(=O)c3nccnc3N)ccc2n1 618009632 GFQGORRPSKODED-UHFFFAOYSA-N 279.303 2.168 0 1 CEAF CC(=O)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587604408 WHZXQPYSGVFVCG-CJNGLKHVSA-N 284.267 2.311 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccnn1C)O2 587389872 DGIWXYWOBFAIIQ-ZDUSSCGKSA-N 257.293 2.017 0 1 CEAF O=[S@](Cc1nc2cc(Cl)cnc2[nH]1)CC1CC1 586960566 VVIVEWHUVFHLSD-KRWDZBQOSA-N 269.757 2.270 0 1 CEAF O=C(O)c1ccc2[nH]c(-c3ccc(CO)cc3)nc2c1 586895453 HWLDHKKCWSDMCG-UHFFFAOYSA-N 268.272 2.420 0 1 CEAF CC[C@]1(C)C=Cc2nc3nc(O)nc(O)c3cc2C1 587562191 RJOAAPVMALTODA-CQSZACIVSA-N 257.293 2.422 0 1 CEAF Cc1cccc(NC(=O)Cc2nc3cc(=N)[nH]cc3[nH]2)c1C 587238964 KFUZLKRSFWEGPW-UHFFFAOYSA-N 295.346 2.169 0 1 CEAF COc1cc2c3c(c1)O[C@](CN)(c1ccccc1)[C@@H](C2)C3=O 587433297 QEMDYMPKYDQOSL-KBXCAEBGSA-N 295.338 2.297 0 1 CEAF C[C@@H](C(=O)O)c1ccc2cc(S(C)(=O)=O)ccc2c1 1857559706 XPNATLBDTWYQNM-SECBINFHSA-N 278.329 2.431 0 1 CEAF CN1C[C@H](C2=NCCN2)Oc2c1ccc1ccccc21 13518876 ANGBRAHAKSFWER-CQSZACIVSA-N 267.332 2.039 0 1 CEAF Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)CN1CCCCC1 169330725 LDYFXEHSHCVZFN-UHFFFAOYSA-N 299.374 2.143 0 1 CEAF COC(=O)Cc1ccc2c(c1)[C@H](O)c1ccccc1CO2 39207935 DNFLQFWPFNHQBK-QGZVFWFLSA-N 284.311 2.376 0 1 CEAF CC(=O)N1N=C(c2ccc(F)cc2)C[C@]1(O)C(F)(F)F 108502 ZIEFKMIRTHHAMP-NSHDSACASA-N 290.216 2.033 0 1 CEAF CC1(C)C=CC2=C[C@H]3C(C(F)(F)F)=CC(=O)N[C@@H]3C=C2N1 101430049 HCASPDUEXVYIFL-JOYOIKCWSA-N 296.292 2.352 0 1 CEAF CC(C)c1ccc([C@H](O)[P@](=O)(O)[C@H](C)N)cc1 58534647 BJCJENLXYOMHPJ-BXKDBHETSA-N 257.270 2.376 0 1 CEAF Cc1cc(C)c(N2C(=O)[C@@H]3[C@@H]4C=C[C@](C)(O4)[C@@H]3C2=O)c(C)c1 104443980 JDDADNDKQUJNJU-AHXJXLJNSA-N 297.354 2.445 0 1 CEAF CCNC[C@@H]1C[C@@]1(C(=O)N(CC)CC)c1ccccc1 29127572 BHAREOZDRRGSHA-DOTOQJQBSA-N 274.408 2.422 0 1 CEAF NC[C@H](C[P@@H](=O)O)c1ccc(C(F)(F)F)cc1 26984176 BYJPGLHBYBREND-MRVPVSSYSA-N 267.187 2.215 0 1 CEAF Cc1coc2c1C(=O)[C@@H]1[C@](C)(O)CCC(=O)[C@]1(C)C2 70454908 JSTVAWBAYPLCTK-SOUVJXGZSA-N 262.305 2.063 0 1 CEAF biogenic,in-vitro Cc1ccc2nc([C@H]3CSCC(=O)N3)[nH]c2c1C 587044345 TVXHVENJVYXMTN-SNVBAGLBSA-N 261.350 2.084 0 1 CEAF Cc1cc2c(O)nc(O)nc2nc1-c1cc(F)ccc1O 587369031 ZZURJMSTROHCPL-UHFFFAOYSA-N 287.250 2.256 0 1 CEAF Oc1nc(-c2nc3cc(Cl)ncc3[nH]2)cs1 587016955 FVXYPUISIMBSNL-UHFFFAOYSA-N 252.686 2.440 0 1 CEAF Oc1cc(-n2nc3cc2Oc2ccc(F)cc2-3)nc(O)n1 587874468 BVHFXOIFHFKUKP-UHFFFAOYSA-N 286.222 1.985 0 1 CEAF CCCC1(c2nc3ccc(S(N)(=O)=O)cc3[nH]2)CCC1 586877725 LZPVPHLDARXWJC-UHFFFAOYSA-N 293.392 2.432 0 1 CEAF Cc1c(CO)c(CO)c2n1CCc1c-2[nH]c2ccccc12 1772658136 VEDRJSQYSHLWHB-UHFFFAOYSA-N 282.343 2.486 0 1 CEAF O=[S@@](Cc1ccccn1)c1nc2cscc2[nH]1 13448553 ZABNNXWYFUFSHX-QGZVFWFLSA-N 263.347 2.327 0 1 CEAF CC(=O)N1CCC(C(=O)N2N=CC[C@@H]2c2ccccc2)CC1 1857599994 RAZBNWZNUFECAN-MRXNPFEDSA-N 299.374 2.204 0 1 CEAF O=C(O)C[C@@H]1CN2N=C(c3cccc(Cl)c3)C=CC2=N1 1857600895 KLQVXXFBMZAMRW-LLVKDONJSA-N 289.722 2.171 0 1 CEAF CC(=O)N[C@H]1CCCc2nc3ccccc3c(N)c21 11456 TWNOKUVCEGFLLQ-LBPRGKRZSA-N 255.321 2.331 0 1 CEAF COc1cc2c(c(O)c1[C@H](C)OC)C(=O)CC[C@@H]2O 2356439501 STVPMBZGTZFWKF-CBAPKCEASA-N 266.293 2.118 0 1 CEAF COc1cc2c(cc1O)[C@@]13C=C[C@@H](OC)C[C@H]1N(CC3)C2 2356422236 KGYVGKGCRKPXPT-JLZZUVOBSA-N 287.359 2.201 0 1 CEAF C[C@H](CO)[C@@H]1CCC(=CCc2cc(O)ccc2O)CO1 2356472994 PNZPZGJQXCITIP-BZNIZROVSA-N 278.348 2.374 0 1 CEAF Cc1nnc(NC2CC2)c2c1nnn2Cc1ccc(F)cc1 20447465 NSMOQVRDUXBFHF-UHFFFAOYSA-N 298.325 2.291 0 1 CEAF CC(C)CCn1cnc([C@@H](CCCCN)C(=O)O)c1 26259164 AOIWFDFLMKUPPW-GFCCVEGCSA-N 267.373 2.226 0 1 CEAF COc1c(-c2nnn[nH]2)oc2c3ccccc3n(C)c12 29394124 DUUYWVFGLXQTMD-UHFFFAOYSA-N 269.264 2.113 0 1 CEAF O=C1NC(=O)[C@@H](Cc2ccc(OCC3CC3)cc2)S1 26507531 WVFMNWPQBSBRCK-GFCCVEGCSA-N 277.345 2.370 0 1 CEAF O=C1NC(c2ccccc2)=C([N+](=O)[O-])[C@@H](c2cccnc2)N1 28571764 SNWVQXUYANDTHQ-CYBMUJFWSA-N 296.286 2.081 0 1 CEAF CCC=C(C)[C@H](O)[C@H](C)C(=O)N1C(=O)OC[C@H]1C(C)C 2356700475 OBJXAEGORIWYBZ-AVGNSLFASA-N 283.368 2.343 0 1 CEAF CN1c2cccnc2CN(C2CCCC2)CC[C@@H]1CO 2356765587 AZOQNDLDAAABDG-CQSZACIVSA-N 275.396 2.027 0 1 CEAF CNCCCc1n[nH]c(N)c1-c1nc2ccccc2s1 114399318 AUVSEZNSBWGOIM-UHFFFAOYSA-N 287.392 2.421 0 1 CEAF CN1C(=O)[C@H](O)[C@H](c2ccccc2)O[C@H]1Cc1ccccc1 238784949 WYWBHAHYHOTFAO-BBWFWOEESA-N 297.354 2.146 0 1 CEAF Cc1cccc(CN2[C@H]3[C@@H]4[C@H]5C[C@@H]6[C@@H]4[C@]2(O)[C@@H]2[C@H]6[C@@H]5[C@@H]32)c1 261183170 WNZTZQOHCVVVDM-HWKKRMKWSA-N 279.383 2.256 0 1 CEAF CC1=C(C(=O)OC(C)C)[C@@H](c2ccco2)CC(=O)N1 653740656 LOFXNUVIBPADGM-SNVBAGLBSA-N 263.293 2.109 0 1 CEAF CC1=C(C(=O)OC(C)C)[C@H](c2ccco2)CC(=O)N1 653740654 LOFXNUVIBPADGM-JTQLQIEISA-N 263.293 2.109 0 1 CEAF CC(C)(CC(=O)O)Cc1nc2cc3nc(O)[nH]c3cc2[nH]1 587955780 OGTGWLQMGVQBOJ-UHFFFAOYSA-N 288.307 2.188 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC3CCN(CC3)C1)O2 587394969 MHPJHMMHOVFDOR-QGZVFWFLSA-N 286.375 2.397 0 1 CEAF Cc1ccc2c(c1)OCCc1cc3c(O)nc(O)nc3nc1-2 587562479 BOCYRKVGGFTGHP-UHFFFAOYSA-N 295.298 2.346 0 1 CEAF COc1cc2nc(Cc3ccc(=N)[nH]c3)[nH]c2cc1C 587254573 NTGIHEWESGYVQU-UHFFFAOYSA-N 268.320 2.278 0 1 CEAF N=c1[nH]cc2nc([C@@H]3C[C@@H]3c3cccc(F)c3)nc-2[nH]1 587160375 CBFMXKBMGJYAOW-NXEZZACHSA-N 269.283 2.127 0 1 CEAF CNC(=O)[C@@H]1C[C@H]1c1nc2ccc3c(c2[nH]1)CCCC3 587236484 WQGILOOOWVDCNT-VXGBXAGGSA-N 269.348 2.291 0 1 CEAF Fc1c(F)c(F)c2[nH]c(CC3OCCO3)nc2c1F 586909389 XVBBHVUNZLSIKO-UHFFFAOYSA-N 276.189 2.035 0 1 CEAF O=S(=O)(c1c(O)cccc1F)N1CCC2(CCC2)C1 1857582352 BVBWJKSQRAGDHV-UHFFFAOYSA-N 285.340 2.096 0 1 CEAF COc1cc(/C=C\COC(C)=O)cc(OC)c1OC 14818208 IMLQOKDTSYBFHF-WAYWQWQTSA-N 266.293 2.289 0 1 CEAF endogenous,in-man Cn1cccc1-c1cnc(N)c(C(=O)Nc2ccncc2)c1 150061715 HQNUSOQVFGXSKJ-UHFFFAOYSA-N 293.330 2.317 0 1 CEAF CCCc1cc(-c2ccc(CO)cc2)c2c(N)ncnn12 206400468 RPDDCKONLMNWLS-UHFFFAOYSA-N 282.347 2.423 0 1 CEAF NCCC[C@H](Cc1cn([C@@H]2C[C@H]3CC[C@H]2C3)cn1)C(=O)O 204885311 MSFPTFZXHMPOFF-RMRHIDDWSA-N 291.395 2.226 0 1 CEAF O=C1NC(=O)[C@H](c2ccccc2-c2ccccc2F)N1 1857534660 ZOXGPIRNJYHVEV-ZDUSSCGKSA-N 270.263 2.373 0 1 CEAF O=C(CSCCc1ccccn1)Nc1ccccn1 3065774 FWHXEVGYFHJAMO-UHFFFAOYSA-N 273.361 2.391 0 3 CEAF CC(=O)N1N=C(c2ccccc2)NN=C1c1ccccc1 28468218 IWGHDZZOQHYEID-UHFFFAOYSA-N 278.315 2.162 0 1 CEAF O[C@@]12[C@H]3[C@H]4C[C@@H]5[C@@H]6[C@H]4[C@@H]1[C@H]6[C@H]([C@@H]35)N2Cc1cccc(F)c1 101309753 DUZFRLZTNIIHKJ-LJJLULSFSA-N 283.346 2.086 0 1 CEAF Cc1cccc(CN2[C@@H]3[C@H]4[C@H]5[C@@H]6[C@@H]7C[C@H]5[C@@H]3[C@H]7[C@]2(O)[C@H]64)c1 101668937 WNZTZQOHCVVVDM-LIOSSLOSSA-N 279.383 2.256 0 1 CEAF CN1[C@H]2CC[C@@H]1CC(NC(=O)Nc1ccccc1O)C2 29564200 FBBOAEGFWFKPED-YOGCLGLASA-N 275.352 2.139 0 1 CEAF C=Cc1ccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@@H]3CC[C@H]2O3)cc1 64503948 FWKXRLRFSYNHNT-ZOBORPQBSA-N 287.315 2.146 0 1 CEAF c1ccc([C@@H]([C@H]2Cc3ccccc3O2)n2cnnn2)cc1 26185234 HRRFMPVQBDIXIJ-CVEARBPZSA-N 278.315 2.266 0 1 CEAF Cn1c(=O)c2[nH]c(-c3cccs3)nc2n(C)c1=S 29488034 MULFWPVJCXRVHM-UHFFFAOYSA-N 278.362 2.058 0 1 CEAF Cc1ccc(OC[C@H](O)CNC(C)C)c2c1CCC2 28765392 JLECPPBHIADANW-CYBMUJFWSA-N 263.381 2.221 0 1 CEAF CNCC[C@H](c1ccc2cc(OC)ccc2c1)n1ncnn1 64373455 PCXZFUGPNRGVAN-MRXNPFEDSA-N 297.362 2.034 0 1 CEAF COC(=O)[C@]12CSC[C@H]1C[C@H](c1ccccc1OC)N2 31901044 AZWXUVDULOWXDF-HCKVZZMMSA-N 293.388 2.004 0 1 CEAF C[C@H]1CCC[C@]2(C)C(=O)[C@H]([C@H](O)C(=O)O)CC[C@]12C 73221092 IAEQYZWSXCQPFB-LYEQHPFYSA-N 268.353 2.244 0 1 CEAF C[C@H]1C=C2C(=O)OC[C@H]2[C@@H](O)[C@@H]2CC(C)(C)C[C@H]12 34183237 WAZRIBIDVKNFFE-ODSNKANHSA-N 250.338 2.149 0 1 CEAF c1ncc2nc(-c3csc([C@H]4CCCO4)n3)[nH]c2n1 587016392 LABNODANKWPHKI-SECBINFHSA-N 273.321 2.328 0 1 CEAF COc1cc2c3c(c1)O[C@@H](c1ncc(C)cn1)[C@@H](C2)C3=O 587435227 CNIWPSUYKAOXFL-XHDPSFHLSA-N 282.299 2.282 0 1 CEAF O=C(O)c1ccc2nc([C@H](O)c3cccc(O)c3)[nH]c2c1 586889862 HRPLMJBUDDCLOY-CYBMUJFWSA-N 284.271 2.048 0 1 CEAF O=[S@](Cc1nc2cccc(F)c2[nH]1)CC1CC1 586960041 QZHXSLHPJSQJAZ-KRWDZBQOSA-N 252.314 2.361 0 1 CEAF N=c1[nH]cc2nc([C@@H]3C[C@H]3c3cccc(F)c3F)nc-2[nH]1 587152945 SYVLLPZETWFMPO-JGVFFNPUSA-N 287.273 2.266 0 1 CEAF COc1cc2c3c(c1)O[C@](C)(c1cnccn1)[C@@H](C2)C3=O 587435729 IYKDXRHHMDAODQ-ZBEGNZNMSA-N 282.299 2.148 0 1 CEAF C[C@H]1c2ccccc2Cc2cc3c(O)nc(O)nc3nc21 587561337 GRQFABFFRLEFPF-QMMMGPOBSA-N 279.299 2.492 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cc(C)nn1C)O2 587393127 YYOLYCJGDPDWSP-INIZCTEOSA-N 285.347 2.500 0 1 CEAF Cc1c([C@@H]2c3c(cnn3C)CCN2C)ccnc1Cl 963954123 GXLQLFPBDPTRME-CYBMUJFWSA-N 276.771 2.354 0 1 CEAF C[C@@H]1OCC[C@@]12N[C@H](C(=O)C(F)(F)F)Cc1ccccc12 962729001 GCYHUJHFZVDHQD-DUFXMDAXSA-N 299.292 2.336 0 1 CEAF CCO/C(O)=C1/C(C)=Nc2ncnn2[C@H]1c1cccnc1 101635376 SZSOYPSABFZOSP-KLDSGFLGSA-N 285.307 2.175 0 1 CEAF NC(=O)C[C@@]12N[C@](Cl)(Cc3ccccc31)c1ccccc12 100649220 BLBYLZAXZITXRG-IAGOWNOFSA-N 298.773 2.357 0 1 CEAF NS(=O)(=O)/C=C/c1ccccc1C(=O)c1ccccc1 27625592 SYLZNYDWLARFEB-ZHACJKMWSA-N 287.340 2.177 0 1 CEAF CCCc1c(O)nc(Nc2nc3ccccc3[nH]2)[nH]c1=O 22310059 RGDUVHJXEAPBEU-UHFFFAOYSA-N 285.307 2.048 0 1 CEAF Cc1c(C)c2c(c(C)c1O)S[C@@H](CCC(N)=O)O2 29314793 HWNJQKUXXXVRSI-JTQLQIEISA-N 267.350 2.394 0 1 CEAF O=C(NCCCCn1cncn1)c1ccc(Cl)cc1 27564189 GHBUEECVUREFBT-UHFFFAOYSA-N 278.743 2.142 0 1 CEAF CC(=CCC[C@](C)(O)[C@@H]1CC[C@](C)(O)[C@H]1C)C(=O)O 2356478986 ZPWDBKOJTSRRKI-NEBZKDRISA-N 270.369 2.346 0 1 CEAF CC(=O)OC12CC3CC(C1)CC(OC(C)=O)(C3)C2 28010322 PFQLYOIUXIEHQE-UHFFFAOYSA-N 252.310 2.204 0 1 CEAF C[C@H](O)CC[C@@H]1[C@@H]2C[C@@H]3[C@H](C[C@@]21C)OC(=O)[C@H]3C 2356539338 KOPULWGQPWTCEP-YWDFAVMRSA-N 252.354 2.371 0 1 CEAF CC(=O)O[C@@H]1C(C)=CC(C)(C)[C@@]1(O)C(=O)CC(C)C 2356636421 HYWWWTBXZXKUBT-UKRRQHHQSA-N 268.353 2.251 0 1 CEAF C[C@]1(CO)C[C@@H]2C=C(C(=O)O)[C@@H]3CC[C@@]3(C)[C@@H]2C1 2356789691 DPGWEFMANROYDO-AMFXNCCOSA-N 250.338 2.452 0 1 CEAF N#CN1CC(OCc2ccc(-c3cccnc3)cc2)C1 1911573266 LANGHEOFSKFHAC-UHFFFAOYSA-N 265.316 2.430 0 1 CEAF Clc1cccc([C@@H]2Cc3n[nH]c(-c4nnn[nH]4)c3C2)c1 40979544 FDSMQUMEVKUVPA-QMMMGPOBSA-N 286.726 2.126 0 1 CEAF N[C@@H](CNC(=O)CCc1ccccc1)Cc1ccccc1 40863044 DFKJKWMLWWFZHX-QGZVFWFLSA-N 282.387 2.305 0 1 CEAF CNc1nc(Nc2cnn(C)c2)ncc1C(F)(F)F 95584478 IRTKOMDLRUBMPK-UHFFFAOYSA-N 272.234 2.014 0 1 CEAF Nc1nccc(-n2cc(C3=CCOCC3)c3cnccc32)n1 95603644 CSGCDMVLAQPKKB-UHFFFAOYSA-N 293.330 2.201 0 1 CEAF Cc1cnc(N2CCC[C@H]2C)nc1N[C@@H]1CCSC1=O 299881857 OTPJWKFFSYZJSO-GHMZBOCLSA-N 292.408 2.218 0 1 CEAF COc1ccc2c(=O)c(Cc3cnc[nH]3)coc2c1 653704593 INEMNHDNMHFZNK-UHFFFAOYSA-N 256.261 2.116 0 1 CEAF COc1c(F)ccc(-c2nc3cc(F)cnc3[nH]2)c1N 587132417 AJTHRWAGPROBGE-UHFFFAOYSA-N 276.246 2.494 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cn(C)nc1C)O2 587392636 UOJDHPFTTHSGTD-CQSZACIVSA-N 271.320 2.326 0 1 CEAF COc1cc2c3c(c1)O[C@]1(CC[C@@H](O)[C@H](C)C1)[C@@H](C2)C3=O 587449249 IQFOPMTWFBHWSC-XTHHMZCVSA-N 288.343 2.362 0 1 CEAF COC(=O)C[C@H](C)Cc1nc2ccc(OC)cc2[nH]1 587783880 BINKGIQXIKRYGT-SECBINFHSA-N 262.309 2.313 0 1 CEAF Fc1ccc(-c2cnn(Cc3nc4cnncc4[nH]3)c2)cc1 587164790 AIHZZLGCRHLXRV-UHFFFAOYSA-N 294.293 2.404 0 1 CEAF N[C@H](c1ccsc1)c1nc2cnc(Cl)[nH]c-2n1 587026107 URYHTDDFMMDOMD-SSDOTTSWSA-N 265.729 2.068 0 1 CEAF C=C1C=C(NN)n2nc(C)c(-c3ccccc3)c2N1 958004485 CHAYSBIJAJXCDX-UHFFFAOYSA-N 253.309 2.059 0 1 CEAF Cn1nc(O)c(C(=O)O)c1CSc1ccccc1 1857576469 ZHAYGNAAJUYMAL-UHFFFAOYSA-N 264.306 2.116 0 1 CEAF O=C(Cn1cc2c(n1)CCCC2)N1CCc2ccccc2C1 5146750 ZFXXLIOWMLILKD-UHFFFAOYSA-N 295.386 2.347 0 1 CEAF CCN1CC[C@H]2c3cc(OC(=O)NC)ccc3C[C@@H]21 13453944 HYIYBWCTLLQRLQ-JSGCOSHPSA-N 260.337 2.139 0 1 CEAF Cc1c2c(cc3c(O)cc(O)cc13)C[C@H](O)CC2=O 13480546 ZKFBXHXSNWPOEE-VIFPVBQESA-N 258.273 2.049 0 1 CEAF CCCC[C@@H](N)[P@@](=O)(O)[C@@H](O)c1ccc(O)cc1 169331202 HSGZISNBYGKULH-NWDGAFQWSA-N 273.269 2.129 0 1 CEAF Cc1cc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)ncn1 169701166 KACMTGFNFZWARI-AWEZNQCLSA-N 297.362 2.175 0 1 CEAF C[C@@H](c1ccccc1)n1cc(C(=O)N2CCCC2)nn1 203475628 NUPZNCNWHWUTHW-LBPRGKRZSA-N 270.336 2.123 0 3 CEAF NC(=O)N[C@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1 173733 FFBJZHIJTNWWGD-ZFWWWQNUSA-N 282.299 2.040 0 1 CEAF Cc1ccc(CS(=O)(=O)CCCN2CCCC2)cc1 103249152 QFYUCDDUHZDGKA-UHFFFAOYSA-N 281.421 2.396 0 1 CEAF CNC(=O)/C=C(\c1ccccc1)c1ccc2nc(N)cn2c1 52617298 VGPARLAFMXWGDQ-NTEUORMPSA-N 292.342 2.094 0 1 CEAF CCCCNC1=C[C@@H]2NC(=O)C=C(C(F)(F)F)[C@H]2C=C1 101111661 LGTSVPUAFLVRNQ-PWSUYJOCSA-N 286.297 2.433 0 1 CEAF c1ccn2cc(CCc3nc(C[C@@H]4CCCO4)no3)nc2c1 20912193 WYWMARJHLKMAMU-ZDUSSCGKSA-N 298.346 2.224 0 1 CEAF CC(=O)O[C@@H]1C[C@](C)(O)[C@@H]2CC[C@](C)(O)[C@@H]2[C@H]2[C@@H]1C2(C)C 2356439130 FQCJJEQOIMCROA-GRBFZZPBSA-N 296.407 2.122 0 1 CEAF COc1c(O)ccc2c3c(c(=O)n(C)c12)C=CC(C)(C)O3 2356687864 DJTWUVOZSVQLMB-UHFFFAOYSA-N 287.315 2.437 0 1 CEAF N=C(Cc1ccc2ccccc2c1)NCCN1CCOCC1 29465046 HTARHGUKPWSLOU-UHFFFAOYSA-N 297.402 2.281 0 1 CEAF CSc1cccc(CNc2cc(CN)ncn2)c1 39399027 CZAJXSVAXVRYHK-UHFFFAOYSA-N 260.366 2.269 0 1 CEAF COc1ccc(Cl)c2c1C[C@H]1[C@H](C2)OCCN1C 40498311 CWLSAPHNLUTFMV-JSGCOSHPSA-N 267.756 2.146 0 1 CEAF CCNC(=O)C[C@H]1CCc2cc(OC)c(OC)cc21 40863861 MSOKTDLSYFNWHV-LLVKDONJSA-N 263.337 2.260 0 1 CEAF C[C@H](F)[C@@H](N)c1nc2cc(Br)cnc2[nH]1 587121959 ARDGVKUZYNZUHW-MHTLYPKNSA-N 273.109 2.078 0 1 CEAF COc1cc2c3c(c1)O[C@@H](CCC[C@@H](C)O)[C@@H](C2)C3=O 587455170 KCBAMMMXNQQLBG-WQAKAFBOSA-N 276.332 2.362 0 1 CEAF N[C@H](c1nc2c(Cl)ncnc2[nH]1)c1ccc(F)cc1F 587150172 KUSLPNVQYGACJF-QMMMGPOBSA-N 295.680 2.333 0 1 CEAF COCOc1ccccc1-c1ccc2c(O)nc(O)nc2n1 587559890 OJWAMTRDMAXJOG-UHFFFAOYSA-N 299.286 2.086 0 1 CEAF CC(C)[C@@](C)(O)c1nc2cc3c(cc2[nH]1)OCCO3 586890527 QLANEXSQLIHQKR-CQSZACIVSA-N 262.309 2.198 0 1 CEAF Oc1ccc(-c2nc3c(O)ncnc3[nH]2)c(Cl)c1 587053290 BLCWBYDCABHUNZ-UHFFFAOYSA-N 262.656 2.085 0 1 CEAF CC(C)(C)c1ccc2nc(C[C@H]3COCCO3)[nH]c2n1 586908402 AVBYPDGBQQATEU-JTQLQIEISA-N 275.352 2.213 0 1 CEAF O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1Nc1ccccc1F 1772656518 GPHIPNVAQSXQAS-JSBGKLSNSA-N 298.317 2.206 0 1 CEAF COc1c2occc2c(OC)c2c(=O)cc(CO)oc12 13358229 XSKZZVYURGCOGM-UHFFFAOYSA-N 276.244 2.049 0 1 CEAF biogenic,in-vitro Cc1nc(-c2ccccc2NCC2=NCCN2)co1 13438349 JIXBFNDMCXDDHF-UHFFFAOYSA-N 256.309 2.064 0 1 CEAF COc1cccc(-c2n[nH]c(CN3CCCCC3)n2)c1 13589633 FPHZOWDOPQEMGX-UHFFFAOYSA-N 272.352 2.466 0 1 CEAF CCCN1CC[C@H]2c3c(cccc3C(N)=O)CC[C@H]21 5617 JSZBRMZCAIJCKB-TZMCWYRMSA-N 258.365 2.300 0 1 CEAF investigational COC(=O)c1cc(O)ccc1NC(=O)c1ccc(O)cc1 1625729 YOCYIKSBSKALFW-UHFFFAOYSA-N 287.271 2.137 0 1 CEAF CCCCCC=C[C@H]1CC(=O)NCCCNCCCCN1 2356383416 MARPCEKTLJUZQK-INIZCTEOSA-N 295.471 2.361 0 1 CEAF Cc1cc(C)c(NN=c2c(=O)c3ccccc3c2=O)c(C)c1 103901768 CJFKBZXFXGKBAE-UHFFFAOYSA-N 292.338 2.289 0 3 CEAF Cn1cc2c3c(cccc31)C(=O)N([C@H]1CN3CCC1CC3)C2 66251435 RZKMGDNFMYZIER-INIZCTEOSA-N 295.386 2.228 0 1 CEAF COC[C@]1(O)[C@@]2(C)CC[C@H](C2(C)C)[C@@]12CCC[C@H]2O 85545585 YMEIAOWQTAQOFT-DEDQRHPVSA-N 268.397 2.351 0 1 CEAF biogenic,in-vitro COc1cc(Cn2cccc2C(=O)O)cc(OC)c1OC 45300610 HQTVWELNXGZZDE-UHFFFAOYSA-N 291.303 2.260 0 1 CEAF c1ccc(C[n+]2cc[n+](-c3cccc4[nH]cnc34)cc2)cc1 98085494 NVMWQGNZMUKJTG-UHFFFAOYSA-O 288.354 2.175 0 1 CEAF N[C@H](C(=O)N1[C@H](F)[C@@H](F)[C@@H](F)[C@H]1F)C1CCCCC1 253639157 PZSXWJMZTKAVJF-SSRBZLIGSA-N 282.281 2.004 0 1 CEAF CO[C@H]1O[C@@H](OC)[C@@H]2ON=C(c3c(C)cc(C)cc3C)[C@@H]12 263593395 BFBGGXPUCZOTIB-DMRZNYOFSA-N 291.347 2.306 0 1 CEAF N=c1cc2nc(/C=C\C(=O)Nc3ccc(F)cc3)[nH]c2c[nH]1 587167307 POKHYHIUNQDSOJ-WAYWQWQTSA-N 297.293 2.161 0 1 CEAF Nc1cc(-c2nc3ccc(CO)cc3[nH]2)ccc1F 587139266 FUNQXSNMRCOKDG-UHFFFAOYSA-N 257.268 2.444 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cncnc1)O2 587394417 GSUHFHLRPGKFGV-HNNXBMFYSA-N 269.304 2.248 0 1 CEAF C[C@H]1C[C@@H]1C(=O)n1ncc2ccc(Cl)cc2c1=O 587652547 UQWRFJNOFDCSCO-XVKPBYJWSA-N 262.696 2.346 0 1 CEAF Cc1cc2c(cc1O)[C@](C)(CC1CC1)N[C@H](C(=O)O)C2 963513234 ZRMGGOVCJNSQRJ-BBRMVZONSA-N 275.348 2.315 0 1 CEAF Cc1nc(OC2CCC2)nc(OC2CCC2)c1O 1772601062 GGFOWSDAWHETHJ-UHFFFAOYSA-N 250.298 2.353 0 1 CEAF CCn1nc(-c2ccccc2)c2c(C)nn(C)c2c1=O 13761898 UEDBKAMYEOWOEK-UHFFFAOYSA-N 268.320 2.125 0 1 CEAF CN(C)CCSc1nccc(-c2nccs2)n1 6437055 DZIPTOCYVFZQOC-UHFFFAOYSA-N 266.395 2.254 0 1 CEAF O=c1cc(-c2ccsc2)oc(N2CCOCC2)c1 101075924 LICYALMZYZNUAP-UHFFFAOYSA-N 263.318 2.205 0 1 CEAF in-vivo O=C1NC(=O)c2c1c1c(c3[nH]c4ccccc4c23)CCO1 28568583 XLQNZECANOLGKM-UHFFFAOYSA-N 278.267 2.140 0 1 CEAF CSc1ccc2ncn(/C(C)=C/C(=O)O)c(=O)c2c1 27428287 GXFDWYMSZSXIBB-VMPITWQZSA-N 276.317 2.064 0 1 CEAF CCNC(=O)Oc1cccc2c1OC[C@@H]1CCN(C)[C@@H]21 28461950 OZZLFEZFCLBCIV-GXFFZTMASA-N 276.336 2.180 0 1 CEAF CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@@H](O)c1ccco1 28467022 SNTMLBKLEKWEJM-WQVCFCJDSA-N 271.316 2.328 0 1 CEAF Oc1ccc(C2=c3ccc4n3[C@H]3C(=CC=4)CCC[C@H]23)cc1 26472343 UHOIOZRAGSKRRK-APWZRJJASA-N 275.351 2.468 0 1 CEAF CCC[C@H](C)[C@@]1(c2ccc(N)cc2)CCC(=O)NC1=O 28768818 JVNMDCLTBQVGIG-MEDUHNTESA-N 274.364 2.379 0 1 CEAF N[C@H](C(=O)N1[C@@H](F)[C@H](F)[C@@H](F)[C@@H]1F)C1CCCCC1 28524462 PZSXWJMZTKAVJF-KAMPLNKDSA-N 282.281 2.004 0 1 CEAF O=C1NC(=O)[C@@H]([S@@](=O)c2ccc3ccccc3c2)S1 29219565 FLVMECNYQDKWKY-CWTRNNRKSA-N 291.353 2.257 0 1 CEAF CO[C@@H]1C[C@H](C)[C@@]2(C=C(CO)CC(=O)[C@@H](C(C)C)C2)O1 2356784987 QZAYLDQQPSKDIO-YOENINGUSA-N 282.380 2.308 0 1 CEAF CC(C)(C)CN1CCN(CC(C)(C)C)[C@H](C2=NCCN2)C1 34442597 HNOFEZULXDTTIM-AWEZNQCLSA-N 294.487 2.067 0 1 CEAF C[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(C)C(=S)N12 34125728 FOBBHBZAXXZKOE-QPUJVOFHSA-N 285.372 2.213 0 1 CEAF COc1ccncc1-c1ccc(COC2CN(C#N)C2)cc1 1911578689 ALAHBPHJNXPICR-UHFFFAOYSA-N 295.342 2.439 0 1 CEAF CCCCC1=C[C@@H](C2=NO[C@H](CO)C2)C(Cl)=N1 49757003 FZELEXINPKAGPX-UWVGGRQHSA-N 256.733 2.465 0 1 CEAF C/C=C(\C)C(=O)O[C@@H]1Oc2cc(C)ccc2[C@@]1(C)O 238784882 QBRJXXZJFOHOGJ-XYDVGMDTSA-N 262.305 2.430 0 1 CEAF COc1ccc([C@](CN)(OC)C(F)(F)F)cc1OC 621477828 OGNKHGBRKOWGQW-NSHDSACASA-N 279.258 2.067 0 1 CEAF Fc1cccc(CCNCc2ccnc(-n3ccnc3)n2)c1 299853474 KYYLMFONOWWMQR-UHFFFAOYSA-N 297.337 2.134 0 1 CEAF O=C(O)c1cn(N=c2cc[nH]cc2F)c2ccccc12 473130122 JZWGSXMJEROJLI-UHFFFAOYSA-N 271.251 2.171 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)CC1(COC(C)(C)OC1)O2 587411805 KNBACFZWXNKZMU-UHFFFAOYSA-N 277.320 2.064 0 1 CEAF COc1cc2c3c(c1)O[C@@H](COC1CCC1)[C@@H](C2)C3=O 587441572 HPKZQVISVUMFMQ-OCCSQVGLSA-N 274.316 2.380 0 1 CEAF Nc1cccc(O)c1-c1nc2cc3cn[nH]c3cc2[nH]1 587249260 GBICWCBSNUJMLX-UHFFFAOYSA-N 265.276 2.394 0 1 CEAF C[C@H]1CCO[C@H](c2nc3c(S)nc(S)nc3[nH]2)C1 586917716 VOVUWSRWFRDTLF-WDSKDSINSA-N 282.394 2.418 0 1 CEAF C[C@@H](Sc1ncccn1)c1nc2ccc(C(N)=O)cc2[nH]1 586962396 RBIBSKGCWYLSDN-MRVPVSSYSA-N 299.359 2.305 0 1 CEAF CN(C)[C@@H](c1ccc(F)cc1)c1nc2cncnc2[nH]1 587163571 MMSUSARUELWPMC-LBPRGKRZSA-N 271.299 2.143 0 1 CEAF N[C@H](c1ccsc1)c1nc2cc3c(cc2[nH]1)OCO3 587025156 DZGWPUWVHOQPKM-GFCCVEGCSA-N 273.317 2.401 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CCN(C)C)O2 587388142 WVSFBFWMYRICOI-OAHLLOKOSA-N 262.353 2.253 0 1 CEAF Cc1ccsc1-c1ccc2c(O)nc(O)nc2n1 587564075 YQLJEXNFQBGMFE-UHFFFAOYSA-N 259.290 2.473 0 1 CEAF CCCCNc1nc(N)nc2cc(C(=O)N(C)C)ccc12 223308921 PRWMGIOEIKGDTE-UHFFFAOYSA-N 287.367 2.126 0 1 CEAF COc1nccc2c(-c3ccccc3)nc(N)nc12 169327219 WNWOTKMAEWKTGN-UHFFFAOYSA-N 252.277 2.283 0 1 CEAF CC(C)c1cc(C(=O)N2CC[C@@H](Nc3ccccn3)C2)n[nH]1 1857628539 BNBACRJYRCHOJC-GFCCVEGCSA-N 299.378 2.255 0 1 CEAF CNc1nccn2c(Cc3c(F)cccc3F)nnc12 13343 LOTICMGLUKVFAN-UHFFFAOYSA-N 275.262 2.035 0 1 CEAF COC(=O)Nc1nc2cc3c(cc2s1)OCCO3 331975 ISHLNFPZQZWXDF-UHFFFAOYSA-N 266.278 2.246 0 1 CEAF CC1(C)O[C@]2(C)CC[C@@H]1C[C@H]1[C@@](C)(O)CC[C@]12O 2356411059 XNABOVWXFKMYBK-WKZARQIDSA-N 254.370 2.246 0 1 CEAF COC(=O)[C@H](CC(C)C)Nc1nc2ccccc2c(=O)o1 27526188 PHEHPOWRAHJREJ-LBPRGKRZSA-N 290.319 2.188 0 1 CEAF COc1ccc(-c2nc3cc[nH]cc-3n2)c([S@](C)=O)c1 101327709 MLUXXPHJXNORED-HXUWFJFHSA-N 287.344 2.323 0 1 CEAF C/C=C\CN1Cc2cccc3[nH]c(=O)n(c23)C[C@H]1C 27849464 BXSCALBOIWKKQO-DLRQAJBASA-N 257.337 2.110 0 1 CEAF CCOC(=O)[C@@]1(C)CCN1C(=O)c1ccc(OC)c(F)c1 61895652 XYSNZPASSFYAGT-OAHLLOKOSA-N 295.310 2.002 0 3 CEAF CC(C)(C)/N=c1\c(O)c(O)\c1=N/Cc1c(F)cccc1F 28229535 OVMKTPVFBLPGDR-ZAORYEFMSA-N 294.301 2.052 0 1 CEAF Cc1cccc2nc(-c3ccc4c(c3)OCO4)nn12 26473070 GQOJTYFNHYUNMD-UHFFFAOYSA-N 253.261 2.433 0 1 CEAF OCc1cc(O)c(Cc2cc(O)ccc2O)c(Cl)c1O 29041820 XFDMVSJEBALKES-UHFFFAOYSA-N 296.706 2.246 0 1 CEAF NCCc1ccc(S(=O)(=O)c2ccccc2)cc1 36093363 YNFGKNGJUDQMQL-UHFFFAOYSA-N 261.346 2.021 0 1 CEAF in-vivo CCCCOc1cc(NC(C)=O)c(N)cc1C(=O)OC 40431355 PUZBDUHWASCGFT-UHFFFAOYSA-N 280.324 2.193 0 1 CEAF CCCCC[C@H]1[C@@H]2c3n[nH]c(-c4nnn[nH]4)c3C[C@@H]21 49777242 HGMKQXPTBSXDTB-MRTMQBJTSA-N 258.329 2.056 0 1 CEAF CC[C@@H](CO)NC(=O)c1cc2cc(Cl)ccc2oc1=N 84670483 GRBMRZQTHLIUGR-JTQLQIEISA-N 294.738 2.066 0 1 CEAF O=C1[C@H]2CN(Cc3ccccn3)C[C@@H]2CN1c1ccsc1 299841782 KHGWGRKYLPWAMZ-DOMZBBRYSA-N 299.399 2.238 0 1 CEAF Clc1ncc(-c2nc3c(Cl)ncnc3[nH]2)cn1 587085869 LLNCXRSETCNOPF-UHFFFAOYSA-N 267.079 2.117 0 1 CEAF CN(C)c1ccccc1-c1ccc2c(O)nc(O)nc2n1 587368933 BPAFSLCGDGJUDF-UHFFFAOYSA-N 282.303 2.169 0 1 CEAF COc1cc2c3c(c1)O[C@H](c1cc(C)n(C)n1)[C@@H](C2)C3=O 587431267 JLRRBVUTHBMLNA-ZBEGNZNMSA-N 284.315 2.226 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCN3CCC[C@H]31)O2 587394812 JWOIHSMNSJXZIC-HOCLYGCPSA-N 272.348 2.149 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@@H]1COC(C)(C)O1)O2 587406270 APVRNFUEQJJNQL-STQMWFEESA-N 277.320 2.063 0 1 CEAF Cn1nnc(-c2nc3cccc(O)c3[nH]2)c1C(F)F 587129734 ZYEJLGHYRCLOPN-UHFFFAOYSA-N 265.223 2.002 0 1 CEAF NC(=O)c1cccc2nc(-c3cc(F)cc(F)c3O)[nH]c12 587133803 ASLZDAZNMVZFBF-UHFFFAOYSA-N 289.241 2.313 0 1 CEAF CNC(=O)[C@H]1C[C@@H]1c1nc2ccc(SC)cc2[nH]1 587234565 HCPYHIMZQCZDRH-IUCAKERBSA-N 261.350 2.134 0 1 CEAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)C[C@H](C)O 587871010 WZFDESVQUKYSIS-JTQLQIEISA-N 292.310 2.499 0 1 CEAF CN1CCc2cnn(C)c2[C@@H]1c1ccnc(Cl)c1 963956619 ZEMZBERTKBSVCY-LBPRGKRZSA-N 262.744 2.046 0 1 CEAF CCCCC[C@@H]1C[C@@H](CSc2ncn[nH]2)OC1=O 6592210 YBYWSRCHSCLLEI-ZJUUUORDSA-N 269.370 2.409 0 1 CEAF CCN(CC)C[C@@H](c1ccccc1)N1CCN(C)CC1 28526163 QZHZKQMPXMKFSY-KRWDZBQOSA-N 275.440 2.317 0 1 CEAF C=Cc1c(-c2ccccc2)nn(C)c(=O)c1N(C)C 28655266 PWFPKUODWIVCQM-UHFFFAOYSA-N 255.321 2.156 0 1 CEAF C[C@@H](CO)Nc1c(O)ccc(C(=O)c2ccccc2)c1O 26746594 XQLBOEVMZGGEIV-JTQLQIEISA-N 287.315 2.122 0 1 CEAF Cc1ccc(CN2C(N)=NC(N)=NC23CCCCC3)cc1 72105299 BDNRVOYBOJHMQE-UHFFFAOYSA-N 285.395 2.100 0 1 CEAF C=CS(=O)(=O)NCCNc1ccc2ccccc2c1 220751485 YSHNLBPZXKPCNC-UHFFFAOYSA-N 276.361 2.315 0 1 CEAF CC1(C)CC[C@H](O)[C@@]2(C)[C@H]1[C@H](O)C[C@@]1(C)OCC[C@H]21 40430730 RHUCHGBHUNBWKC-XHTZBMAASA-N 268.397 2.350 0 1 CEAF Cc1cc(O)n(CNC(=O)c2ccccc2)c(=S)n1 253496650 VNTOLVJPYKQFEB-UHFFFAOYSA-N 275.333 2.014 0 3 CEAF Cc1c(F)cccc1Cc1cnc2nc(O)nc(O)c2c1 587368225 KKEAHTVXZOFKHU-UHFFFAOYSA-N 285.278 2.474 0 1 CEAF Cc1nccc2[nH]c(-c3cc(N)c(N)cc3F)nc12 587136979 NANAINMGJXGESX-UHFFFAOYSA-N 257.272 2.237 0 1 CEAF Nc1ccnc2[nH]c(/C=C\c3ccccc3C(=O)O)nc12 586878476 FDVJJHPTUGKXBI-WAYWQWQTSA-N 280.287 2.409 0 1 CEAF COC(=O)[C@H]1CC(=O)Cc2nc3cccc4c3c(c21)CC4 587214128 MEHQHVXRWGOBOI-LBPRGKRZSA-N 281.311 2.105 0 1 CEAF Cc1nc(N(C)C)ncc1-c1nc2cc(Cl)ncc2[nH]1 587194614 KBPGCZYKDXOGSM-UHFFFAOYSA-N 288.742 2.443 0 1 CEAF COc1cc(Cl)ccc1-c1nc2c[nH]c(=N)[nH]c-2n1 587066653 PVEYLSKLFUMFSW-UHFFFAOYSA-N 275.699 2.046 0 1 CEAF O=C(CCCCCO)n1ncc2ccc(Cl)cc2c1=O 587651740 DTMUHKRXLFHWHM-UHFFFAOYSA-N 294.738 2.243 0 1 CEAF Cc1nc2c(s1)[C@@]1(CCC2)c2nn(C)cc2CCN1C 963954305 IVTYDBFBMKMHRZ-OAHLLOKOSA-N 288.420 2.253 0 1 CEAF CCOC(=O)CCc1c2[nH]c3ccccc3c2cc[n+]1[O-] 13383327 LRNJUPHRMPYYNQ-UHFFFAOYSA-N 284.315 2.450 0 1 CEAF Cc1ccc(-n2nc(C(N)=O)c3ccc4[nH]ncc4c32)cc1 14945793 RVGFQABNRSQREF-UHFFFAOYSA-N 291.314 2.309 0 1 CEAF CN1C(=O)c2[nH]c3ccccc3c2CN2CC[C@@]1(C)C2 1857573943 VQBJFCGGYNRNDQ-INIZCTEOSA-N 269.348 2.218 0 1 CEAF CC1(C)c2ccccc2-c2[nH]c(=O)c3nccn3c21 19457 XDPAKVHTDDSXSY-UHFFFAOYSA-N 251.289 2.329 0 1 CEAF CC1=C2C[C@H]([C@](C)(O)CO)CC[C@@]2(C)[C@@H](O)CC1 2356595915 XPNTZHDXQQJTAF-FAAHXZRKSA-N 254.370 2.007 0 1 CEAF O=C1O[C@@H](O)C(c2ccccc2)=C1[C@H](O)c1ccccc1 2356663229 YWBRXRXMXOEXLY-HZPDHXFCSA-N 282.295 2.049 0 1 CEAF CC(C)=CCC[C@](C)(O)[C@@H]1[C@H](O)C[C@](C)(O)[C@@H]1C 2356848427 PEQRNFISRBKXOW-MRLBHPIUSA-N 256.386 2.252 0 1 CEAF CC[C@H](C)C1=C[C@@H]2C(C(F)(F)F)=CC(=O)N[C@H]2C=C1N 195022152 NGMUWXAXOBQUEN-VMAXQDLPSA-N 286.297 2.418 0 1 CEAF CC(=O)c1cc2cc(-c3cncnc3)ccc2oc1=O 45339159 GINGFBUQCOJJBT-UHFFFAOYSA-N 266.256 2.453 0 1 CEAF CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC=C1C(=O)OC[C@@H]12 85846272 BXRHNOVSIVSFJG-OZTPJHRESA-N 250.338 2.293 0 1 CEAF in-man Oc1ccc2c(c1)[C@@H]1CCC3(OCCO3)C3=CO[C@H](C2)[C@@H]31 96917448 KWKIUEGCUZTOLZ-APHBMKBZSA-N 286.327 2.468 0 1 CEAF CC[C@H](C)c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 587955090 GAMMRJMIONTXHS-VIFPVBQESA-N 281.381 2.327 0 1 CEAF C[C@@]1(CO)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587609676 OVQBMENYDSOOIC-BBRMVZONSA-N 286.283 2.105 0 1 CEAF CC[C@@H]1OCCC[C@@H]1c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 586914499 WBORHYRYDPDOPN-BQBZGAKWSA-N 281.747 2.043 0 1 CEAF COc1cc2c3c(c1)O[C@@H](c1ncn(C)c1C)[C@@H](C2)C3=O 587432184 URVIDLSGUVSCMN-MEDUHNTESA-N 284.315 2.226 0 1 CEAF CC1(C)CNC(=O)[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587526359 QWUUXNLGDHMUBS-GOSISDBHSA-N 299.370 2.425 0 1 CEAF COC1=C(C)OC=C[C@]12c1c(N)ccc3c1CCN2C3 962954311 JCTSYWVAXLZOBT-INIZCTEOSA-N 270.332 2.258 0 1 CEAF Nc1cc([C@H]2NCCc3ccc(O)cc32)ccc1F 963328800 JEHSJQRVMYPJFG-OAHLLOKOSA-N 258.296 2.349 0 1 CEAF Fc1ncc([C@H]2C[C@H]3CC[C@H]2N3)cc1-c1cncnc1 1772582809 KUUFRBVSXHOGGP-YRGRVCCFSA-N 270.311 2.286 0 1 CEAF Nc1nc(N)c2c3c(cnc2n1)C[C@@H](c1ccccc1)CC3 5800971 RWUPGPLQDZWOTO-NSHDSACASA-N 291.358 2.462 0 1 CEAF CONC(=O)NCCSc1nc2ccccc2s1 13650908 VTLDGLFWLYSRMQ-UHFFFAOYSA-N 283.378 2.249 0 1 CEAF COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1nccs1 169313990 UBKBUNHUOYOTFP-ZLLCAREFSA-N 290.388 2.182 0 1 CEAF COc1ccccc1NC(=O)NC1C[C@@H]2CC[C@@H](C1)N2C 100789810 OEDITOMPQQYZIR-STQMWFEESA-N 289.379 2.442 0 1 CEAF CO[C@H]1CC[C@H]2[C@H]3Cc4cccc5c4[C@@]2(CCN3C)[C@H]1O5 29051293 TVKLAUXNUZFODG-VLMXICCQSA-N 285.387 2.371 0 1 CEAF COC1=C2C=C[C@]2([C@H]2CC(C)(C)CC2=O)COC1=O 2356605232 YQEMQDHYIDRAKJ-BONVTDFDSA-N 262.305 2.005 0 1 CEAF CC(C)[C@]1(O)C[C@]2(C)[C@H](C)CCC(=O)[C@@H]2CC1=O 2356789437 DHFJOJSLTRAUFK-BAESOJJISA-N 252.354 2.358 0 1 CEAF COCCC[C@H]1c2cc(O)c(OC)cc2CCN1C 45350483 BUCUOGKPLMRUIA-ZDUSSCGKSA-N 265.353 2.356 0 1 CEAF Cc1coc2c1C(=O)C[C@](C)(O)CC[C@H](O)[C@@H](C)C2 95919480 DAOVGZXAKRHXGO-CCUNJIBTSA-N 266.337 2.245 0 1 CEAF biogenic,in-vitro Nc1ncnc2[nH]c(CCc3ccccc3Cl)nc12 587059788 WMSPWMWBLAHTRU-UHFFFAOYSA-N 273.727 2.374 0 1 CEAF Oc1nncc2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c12 587962701 ZCEJXGQBFLJWKC-QWRGUYRKSA-N 266.304 2.405 0 1 CEAF COc1cc2nc(Cc3csc4nccn34)[nH]c2cn1 587040387 KFMZFHNMNHJSOA-UHFFFAOYSA-N 285.332 2.267 0 1 CEAF O[C@H]1CC[C@@H](c2nc3cnc(C(F)(F)F)[nH]c-3n2)CC1 586898305 HQRNJWQMNAUCIP-KNVOCYPGSA-N 286.257 2.342 0 1 CEAF Cc1cc2c(cc1F)[C@@](C(=O)O)(C(F)(F)F)NCC2 962295243 CNRLIFMURULNGB-LLVKDONJSA-N 277.217 2.122 0 1 CEAF CC1CCN(Cc2c(-c3ccccc3)no[n+]2[O-])CC1 1857757185 DOYRDSUTYOWVFG-UHFFFAOYSA-N 273.336 2.207 0 1 CEAF O=C1c2ccc(O)cc2[C@@]23CCCC[C@H]2[C@@H]1NCC3 13532250 QPSFDJPYIFLKBV-DUVNUKRYSA-N 257.333 2.378 0 1 CEAF CC[C@@H](C)NC(=O)[C@H]1CCC(=O)N1Cc1ccc(F)cc1 220934 NRBKDHAIUJRTHV-BXUZGUMPSA-N 292.354 2.231 0 1 CEAF CC[C@H]1[C@@H](NC(=O)OC)C(=O)N1[C@@H](C)c1ccccc1 1651631 DCKCSFPCQOLPRX-WCFLWFBJSA-N 276.336 2.093 0 1 CEAF Cc1ccc(CNC(=O)[C@@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)O)cc1 101706019 UYHDXLHSMBTREL-TUVASFSCSA-N 285.343 2.134 0 1 CEAF CSc1nc2nncc-2c(O)n1-c1ccccc1 101849774 YSZCOXLQHGTOKE-UHFFFAOYSA-N 258.306 2.195 0 1 CEAF CCOc1ccnc2[nH]cc(-c3ccnc(N)n3)c12 29135119 CJJMNECGBUPMAV-UHFFFAOYSA-N 255.281 2.001 0 1 CEAF in-vivo CN1[C@H]2CCC[C@@H]1CC(NC(=O)c1n[nH]c3ccccc13)C2 22056284 GHVQAOGYNZNTIA-YHWZYXNKSA-N 298.390 2.308 0 1 CEAF CNc1ncnc2c1ncn2Cc1cccc(F)c1 25968042 ZUBDMTBLFPZXAO-UHFFFAOYSA-N 257.272 2.055 0 1 CEAF Cc1noc(C)c1Cn1cc(NC(=O)c2cccn2C)cn1 115730335 UCJXTHPZPHLCNB-UHFFFAOYSA-N 299.334 2.127 0 1 CEAF C[C@@H]1CC(=O)O[C@@H]1[C@]1(C)CC(=O)c2c(O)cccc2O1 2356713786 RXPYFUUEUAJUOB-YIUPMNOESA-N 276.288 2.068 0 1 CEAF NCCCNC(=O)c1ccc(-c2n[nH]c3ccccc23)cc1 72178887 LOIBJZYMXKAYQI-UHFFFAOYSA-N 294.358 2.309 0 1 CEAF COc1cccc(Nc2cnccc2NS(C)(=O)=O)c1 49111719 PVNZBHXFSZYCEW-UHFFFAOYSA-N 293.348 2.205 0 1 CEAF COc1cc(O)cc2c1-c1c(O)cc(O)cc1C[C@@H]2O 211213716 KGKREBUEHMRSJB-NSHDSACASA-N 274.272 2.069 0 1 CEAF Cc1ccc(C(=O)N[C@@H]2C(=O)N[C@H]2c2ccccc2)c(C)c1 45190200 ATDBDSDYFWLBNA-HOTGVXAUSA-N 294.354 2.273 0 1 CEAF Nc1cccc(Nc2ncnc3c2C(=O)CC=N3)c1 263620914 PWIXWXGXVKPITN-UHFFFAOYSA-N 253.265 2.091 0 1 CEAF in-vitro Brc1ccc2c(ccn2CC2=NCCN2)c1 653842793 UWGUXAWEHGUIFJ-UHFFFAOYSA-N 278.153 2.406 0 1 CEAF CCCc1c(O)ccc2c1O[C@]1(CCCNC1)CC2=O 587479588 CKXMHBFDYSSUKP-MRXNPFEDSA-N 275.348 2.432 0 1 CEAF CNC(=O)[C@H]1C[C@H]1c1nc2ccc(SC)cc2[nH]1 587234563 HCPYHIMZQCZDRH-BDAKNGLRSA-N 261.350 2.134 0 1 CEAF Oc1nc(O)c2ccc(/C=C\c3ccco3)nc2n1 587560183 CXAWYQKJEQXCOB-HYXAFXHYSA-N 255.233 2.199 0 1 CEAF COc1cc2c3c(c1)O[C@@H](c1n[nH]cc1C)[C@@H](C2)C3=O 587437930 BMKMSXNGUUHVPH-ZUZCIYMTSA-N 270.288 2.215 0 1 CEAF COc1cc2c3c(c1)O[C@@H](c1ccnc(O)c1)[C@@H](C2)C3=O 587436466 RNYGGQSXOZXFQV-ZBEGNZNMSA-N 283.283 2.285 0 1 CEAF C[C@@H]1C(=O)CC[C@H]1Cc1nc2ccc(C(=N)N)cc2[nH]1 587963732 RMDDEVKMJJMZCG-IUCAKERBSA-N 270.336 2.005 0 1 CEAF CNC(=O)[C@H]1C[C@H]1c1nc2cccc(OC(F)(F)F)c2[nH]1 587236741 YTGGUWIBNUFALY-RQJHMYQMSA-N 299.252 2.311 0 1 CEAF CN(C)C(=O)c1ccc2c(c1)[C@]1(CC[C@H]3C[C@H]31)NCC2 962924962 PFNGUJJNZRKOGG-MJEQTWJJSA-N 270.376 2.159 0 1 CEAF C[C@H](O)[C@@H](N)c1nc2ccc(-c3ccc(C#N)cc3)cc2[nH]1 211865447 PSRFEOWGUNBMQL-MGPLVRAMSA-N 292.342 2.482 0 1 CEAF CC(C)COc1ncnc2[nH]cc(/C=C(\Cl)C(N)=O)c12 1772622296 YIGLAOIVUJQLRW-OQFOIZHKSA-N 294.742 2.058 0 1 CEAF O=C(O[C@@H]1COc2cc(O)cc(O)c2C1)c1ccccc1 13438111 VVJDVIDJTVHKEI-LBPRGKRZSA-N 286.283 2.258 0 1 CEAF CCc1nc2[nH]cnc2c2nc(-c3ccccc3)nn12 13475503 ZHYRTKIVUDZAJQ-UHFFFAOYSA-N 264.292 2.230 0 1 CEAF C[C@@H]1C[C@@H]2CC3=C(CCC(=O)N3)[C@@]3(C1)NCCC[C@@H]23 14615972 SODGYLLKKFRBQO-YMEQNVIZSA-N 260.381 2.339 0 1 CEAF Cc1cc(C)cc(-c2c(Cl)[nH]c(=O)[nH]c2=O)c1 14972758 DGJASMNUPJUOQH-UHFFFAOYSA-N 250.685 2.000 0 1 CEAF CCOC(=O)C(C)(C(=O)OCC)/C(Cl)=C\Cl 17256534 OMZIJNQLYDINET-VOTSOKGWSA-N 269.124 2.438 0 1 CEAF COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\c1cccnc1 169371925 VLOHMAQWBNIHQH-NDWHFZILSA-N 284.359 2.121 0 1 CEAF CC(=O)CSc1nnc(Cc2ccc3c(c2)OCO3)o1 1378626 ZHTMNJMZFYJGAI-UHFFFAOYSA-N 292.316 2.070 0 3 CEAF C[C@@H]1CC[C@H]([C@H](C)CC[C@@H](O)C(C)(C)O)[C@@H](O)C1 2356374395 UYYKVTZPZVIVIA-XGFWRYKXSA-N 258.402 2.332 0 1 CEAF O[C@H](c1nnc(-c2cccnc2)[nH]1)[C@@H]1CC=CCC1 103176459 XXUXYHHEMLUUDB-PWSUYJOCSA-N 256.309 2.256 0 1 CEAF COc1ccc(/N=c2\ssnc2Cl)cn1 59201511 QKPYSTKFIVEJHE-FLIBITNWSA-N 259.743 2.494 0 1 CEAF O=C(CC(=O)C(=O)O)CC(=O)c1ccc2ccccc2c1 101049967 XPUQDISGHUZIFH-UHFFFAOYSA-N 284.267 2.026 0 1 CEAF C/C=C(\NC(=O)[C@@H]1[C@H](C=C(C)C)C1(C)C)C(=O)O 26026066 VYBILTRRTIVQON-KLFSZDKTSA-N 251.326 2.329 0 1 CEAF CC(=O)Nc1cncc(-c2ccccc2C(C)=O)n1 61928499 HERIFTTVHKJVJE-UHFFFAOYSA-N 255.277 2.305 0 3 CEAF C[C@@H]1OC(=O)c2c(ccc(C=CC(=O)O)c2O)[C@@H]1C 2356450530 XSYRDVCSKQJINC-SFYZADRCSA-N 262.261 2.152 0 1 CEAF CCCC=CCCC(=O)[C@H](C)C(=O)N1CCC[C@H]1CO 2356457199 HFWMLSNVDWMIEV-KBPBESRZSA-N 281.396 2.311 0 1 CEAF C[C@@H](CO)[C@@H]1CCC(=CCc2cc(O)ccc2O)CO1 2356472996 PNZPZGJQXCITIP-ZBEGNZNMSA-N 278.348 2.374 0 1 CEAF NNc1[nH]nc(O)c1Cc1ccc2ccccc2c1 27708367 QSLILXMSHJDHAJ-UHFFFAOYSA-N 254.293 2.145 0 1 CEAF CC1=C[C@@]2(O)O[C@@]3(CC2=C(C)CO)[C@@H](C)CC[C@H]13 2356630147 DEZWKBHSCPUCDO-MYZSUADSSA-N 250.338 2.149 0 1 CEAF COC(=O)CC=C(C)CC=CC[C@@H](C)[C@@H](O)CC(=O)OC 2356671669 HDHSARJVPZLASS-KGLIPLIRSA-N 298.379 2.392 0 1 CEAF Cc1cc2c(c(CO[N+](=O)[O-])c1CCO)CC(C)(C)C2 2356865519 IQLUOXOUKSWFOU-UHFFFAOYSA-N 279.336 2.363 0 1 CEAF Cc1c2c(c(O)c3c1[C@](C)(O)C(=O)O3)CCC[C@H]2C 21897 PEUSPOKFWAPKRH-MLXNANBUSA-N 262.305 2.267 0 1 CEAF biogenic CC(C)[C@@H]1NC(=O)N(OCc2cccc(Cl)c2)C1=O 1911571394 NCIOOEIDCWZICD-NSHDSACASA-N 282.727 2.348 0 1 CEAF CC1=CC2=NC[C@H](C(=O)c3ccc(O)cc3)CN2C=C1 42920291 RVGXLSYVQRDSIA-ZDUSSCGKSA-N 268.316 2.379 0 1 CEAF Cn1cc(-c2ccc(C(F)(F)P(=O)(O)O)cc2)cn1 49046386 CCVPVWRCFWOFHO-UHFFFAOYSA-N 288.190 2.314 0 1 CEAF S=C1NN=C2C(=C3CCC[C@H]4[C@H]5CCCC[C@@H]5N2[C@@H]34)N1 195494536 TVWKFGRMFRJQKS-UPBCOZELSA-N 288.420 2.088 0 1 CEAF NCCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccc[nH]1 198316385 IRXCJHHIHIRAGW-UHFFFAOYSA-N 291.738 2.186 0 3 CEAF Nc1cnc(-c2nc3c(F)cc(Cl)cc3[nH]2)nc1 587252829 OTFXNRVRVROODE-UHFFFAOYSA-N 263.663 2.395 0 1 CEAF O=S(=O)(O)c1ccc2nc(C3CCC3)[nH]c2c1 586883761 GIXSPBQAXADGJB-UHFFFAOYSA-N 252.295 2.077 0 1 CEAF O=C(O)c1cc2nc([C@H]3CC[C@@H](O)CC3)[nH]c2cc1F 586899594 QFJBGTINEWIXNR-OCAPTIKFSA-N 278.283 2.419 0 1 CEAF Cc1c(Br)cc2nc(CCO)[nH]c2c1C 586887869 AFLKZGKWYOLYNU-UHFFFAOYSA-N 269.142 2.477 0 1 CEAF CC(C)Oc1ccc2nc([C@H](O)C(C)(C)CO)[nH]c2c1 586900326 FJMFQCYNOPWSEQ-ZDUSSCGKSA-N 278.352 2.402 0 1 CEAF CO[C@@H](c1ccccc1)c1ccc2c(O)nc(O)nc2n1 587556179 UGDJFENNPCEPBV-LBPRGKRZSA-N 283.287 2.172 0 1 CEAF Cc1cc(Cl)cc2c1N[C@H](c1cn[nH]c1)NC2=O 1857635952 OIMSNLYNINEIMJ-NSHDSACASA-N 262.700 2.226 0 1 CEAF CC(C)N1C(=O)c2cccn2S(=O)(=O)c2ccccc21 5962909 GEFCLBVRAOVNLT-UHFFFAOYSA-N 290.344 2.094 0 1 CEAF CCC[C@H]1C[C@H](CCc2ccccc2)OS(=O)(=O)N1 12471177 AYVWXRFADLUDLW-KBPBESRZSA-N 283.393 2.411 0 3 CEAF CC1(C)[C@H]2C[C@H](c3ccncc3)ON2C(C)(C)N1O 13214704 MMXWVGSFZSUFAB-VXGBXAGGSA-N 263.341 2.348 0 1 CEAF Cn1c(C(=O)Nc2ccc(C(=N)N)cc2)nc2ccccc21 1857553870 ZLCADWNTNSCYRR-UHFFFAOYSA-N 293.330 2.110 0 1 CEAF Cc1c(CNc2ccccc2)cnc2nc(N)nc(N)c12 23781 HXPWAEYYJWNMHC-UHFFFAOYSA-N 280.335 2.110 0 1 CEAF N=C(N)CCCC[C@@H]1C(=O)O[C@H]2Cc3ccccc3[C@@H]21 27517228 KSDYVZONTNGAFD-KCQAQPDRSA-N 272.348 2.364 0 1 CEAF NC(=O)c1cccc2c(NCc3ccc(O)cc3)ncnc12 114345213 YCHSXJRAGAUBDB-UHFFFAOYSA-N 294.314 2.046 0 1 CEAF CC(C)[C@@H](O)[C@@H]1CCCN(Cc2ccccc2)C1=O 103271885 ZZPJWLBFORLGJH-LSDHHAIUSA-N 261.365 2.442 0 1 CEAF O=C(OCc1cccc(O)c1)c1cc(O)cc(O)c1 66066224 CNYXQJNTUHVERY-UHFFFAOYSA-N 260.245 2.160 0 1 CEAF CC(C)(O)[C@@]12CC[C@](C)(O)[C@@H]3CC[C@](C)(O1)[C@H]3C2 2356641244 JVGWZOWLUZFMHN-GCPZOVCVSA-N 254.370 2.246 0 1 CEAF O=C1CCC(c2ccc(-n3cnc4c3CCCC4)cc2)=NN1 29208984 VBGDSOIMEGVCIK-UHFFFAOYSA-N 294.358 2.365 0 1 CEAF CC1(C)CC(=O)C[C@@H]2C(=O)C[C@@H]3C[C@]21C=C[C@]3(C)O 2356856702 SCURMSPQPRGQHJ-CAAGUOMGSA-N 262.349 2.278 0 1 CEAF CN1C(=O)[C@]2(CCN[C@H]2c2ccc(O)cc2)c2ccccc21 3015360 JWEFIUOAMDDLAK-FUHWJXTLSA-N 294.354 2.341 0 1 CEAF biogenic CC(C)=CCC[C@H](C)[C@]1(O)CC[C@](C)(O)[C@H](O)C1 34583265 LPCGSRPICJBRCD-XGUBFFRZSA-N 256.386 2.396 0 1 CEAF NC(=O)c1ccsc1NC(=O)Cc1ccccc1F 71329102 QHNVAEBXCSBSPE-UHFFFAOYSA-N 278.308 2.167 0 1 CEAF CC1=C2C[C@H]3[C@@H](C)CC[C@@H](O)[C@]3(C)C[C@@H]2OC1=O 238786385 RZNATETXOLMHBQ-DGFDXLHMSA-N 250.338 2.435 0 1 CEAF COc1ccc(N(C)c2nc(C)nc3c2ncn3C)cc1 299821692 GHLIJGIGDMEUBV-UHFFFAOYSA-N 283.335 2.448 0 1 CEAF O=c1[nH]nc2[nH]c(-c3ccco3)nc3cccc1c32 299862545 NJDBNYMQYDNEIS-UHFFFAOYSA-N 252.233 2.059 0 1 CEAF Cc1nc(C)c(Cc2nc3ccc(C(N)=O)cc3[nH]2)s1 587011159 DJDRIVVTFCEWPR-UHFFFAOYSA-N 286.360 2.326 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)([C@@H]1OC1(C)C)[C@@H](C2)C3=O 587453754 GUWQWBVKAIEIGL-DRZCJDIDSA-N 274.316 2.379 0 1 CEAF C[C@H](Oc1ccc(F)cc1)c1nc2c(N)ncnc2[nH]1 587168035 DDIVVVZDCXZLRC-ZETCQYMHSA-N 273.271 2.214 0 1 CEAF Cc1ccnc2[nH]c(CCNC(=O)Cc3ccccc3)nc12 587228234 KMYAEFGPTJWOOQ-UHFFFAOYSA-N 294.358 2.168 0 1 CEAF COc1ccc2nc(-c3cc(F)c(N)c(F)c3)[nH]c2n1 587134738 LZZYGYIFSSZHCW-UHFFFAOYSA-N 276.246 2.494 0 1 CEAF C[C@@H]1OCC[C@]12N[C@@H](C(=O)C(F)(F)F)Cc1ccccc12 962728999 GCYHUJHFZVDHQD-BHYNMZESSA-N 299.292 2.336 0 1 CEAF CNC(=S)N[C@@H](C)[C@H]1CCCc2cc(C)cnc21 169319392 UBOWHJAEJLIXMR-CMPLNLGQSA-N 263.410 2.292 0 1 CEAF CC(C)Cc1nn(CCn2ccnc2)c(=O)c2ccccc12 13600468 NCXXIICNNBLFKO-UHFFFAOYSA-N 296.374 2.492 0 1 CEAF Cc1ccc(Cn2c(=O)c3ccccc3n3nncc23)cc1 2957589 BLXPCBJPFXYBKQ-UHFFFAOYSA-N 290.326 2.401 0 1 CEAF COc1ccc(O)c(-c2nc3cc(C(=N)N)ccc3[nH]2)c1 8657209 ZFCKHJJALHETHG-UHFFFAOYSA-N 282.303 2.228 0 1 CEAF in-vivo O=C(c1cccc(C(F)(F)F)c1)N1C[C@@H]2CNC[C@@H](C2)C1 103243654 ZHIBXCIKVWCCAP-PHIMTYICSA-N 298.308 2.387 0 1 CEAF c1ccc2c(c1)OC[C@@](OC1CCCC1)(C1=NCCN1)O2 26001764 MQDGQJXOELPOFL-INIZCTEOSA-N 288.347 2.115 0 1 CEAF CNc1ccc2ncc(-c3ccc(OC)c(OC)c3)n2n1 61926443 YAUDHRITCIYJEE-UHFFFAOYSA-N 284.319 2.455 0 3 CEAF COC(=O)[C@H](OC(=O)C=Cc1ccccc1)C(C)C 2356490554 NCJSZYDXLJIVHG-CQSZACIVSA-N 262.305 2.441 0 1 CEAF COC(=O)c1ccc([C@@H](Cc2ccccc2)NC(C)=O)o1 2356803567 XFUCCPXKEPEKRF-CYBMUJFWSA-N 287.315 2.486 0 1 CEAF COC1=C2C=C[C@@]2([C@H]2CC(C)(C)CC2=O)COC1=O 238742746 YQEMQDHYIDRAKJ-ZUZCIYMTSA-N 262.305 2.005 0 1 CEAF CC(=O)O[C@H](C)CCn1nnc(-c2ccccc2Cl)n1 474609571 QTMRGNMZTVRXHZ-SECBINFHSA-N 294.742 2.335 0 1 CEAF OCC12CCC(c3nc4ccnc(O)c4[nH]3)(CC1)CC2 586895576 NQVWXRASWAVNKS-UHFFFAOYSA-N 273.336 2.248 0 1 CEAF COC(=O)C[C@H](C)[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443325 OKJKZWJRTRTXIN-XLNKKQEUSA-N 290.315 2.010 0 1 CEAF COc1cc2c(cc1F)-c1nc3nc(O)nc(O)c3cc1C2 587368897 AYHOMKGSYRAGKK-UHFFFAOYSA-N 299.261 2.155 0 1 CEAF Oc1nc(O)c2cc3c(nc2n1)-c1c(F)cccc1C3 587369928 RQJINQLKCZSBAM-UHFFFAOYSA-N 269.235 2.146 0 1 CEAF O=C1N(CC2CC2)CCC[C@@]12CCN(Cc1ccccn1)C2 11821229 JADPZYORTSVDAQ-SFHVURJKSA-N 299.418 2.306 0 1 CEAF CCS(=O)(=O)Nc1cccc2c1CC[C@H]2c1c[nH]cn1 13580230 PIXGULLHGNRWSP-GFCCVEGCSA-N 291.376 2.249 0 1 CEAF COc1ccc2[nH]cc3c2c1CC[C@@H]3CNC(C)=O 13762993 WYLRPNYGOBPRLJ-SNVBAGLBSA-N 258.321 2.342 0 1 CEAF CC(C)Cc1ccc2ccc(=O)n(CCN(C)C)c2n1 169335962 KNLRUGMUARAOBZ-UHFFFAOYSA-N 273.380 2.157 0 1 CEAF Cc1cc(C)nc(-n2c(O)cc3ccccc3c2=O)n1 169717300 PBJHIRLDZHZRQU-UHFFFAOYSA-N 267.288 2.103 0 1 CEAF COc1ccc2c(=O)cc(C=C[S@](C)=O)oc2c1OC 2356337560 XAOWXGMTMXDMNH-FQEVSTJZSA-N 294.328 2.159 0 1 CEAF Nc1nnc(-c2ccccc2[S@@](=O)c2ccccc2)o1 103214831 KSIRYWOTGADIFR-HXUWFJFHSA-N 285.328 2.486 0 1 CEAF COCc1cc(O)nc(SCC(=O)c2cccs2)n1 100982725 QYKHYLGFGUSXIF-UHFFFAOYSA-N 296.373 2.365 0 1 CEAF CCc1c(C)nc2nc(NCc3cccs3)nn2c1O 21523607 WFQPNSARIAEFIJ-UHFFFAOYSA-N 289.364 2.374 0 1 CEAF CCc1c(C)[nH]c2c1C(=O)[C@@H](CCN1CCOCC1)CC2 27655851 IRFDYMHWMBALRS-CYBMUJFWSA-N 290.407 2.353 0 1 CEAF NC(=O)c1cc(-c2ccnc(N)n2)oc1-c1ccccc1 64527802 SVRVQHAIAACIRW-UHFFFAOYSA-N 280.287 2.085 0 1 CEAF CC(=O)OC[C@@H]1C=C(c2ccc(Cl)cc2)C(=O)OC1 64549712 HOUPNBWSUYNWNX-JTQLQIEISA-N 280.707 2.460 0 1 CEAF c1cc(N[C@H]2CCNC2)nc(-c2cnc3ccccn23)c1 29046128 LSPAZTAZPMMNBM-LBPRGKRZSA-N 279.347 2.170 0 1 CEAF COc1cc2ccc(=O)oc2cc1OCC=C(C)CO 2356620569 XHBFZZFIFOBODD-UHFFFAOYSA-N 276.288 2.119 0 1 CEAF CO[C@@H]1C2=C(C)C(=O)O[C@@H]2C[C@]2(O)CCC[C@H](C)[C@]12C 2356759152 MKDYKYCCPUFIBU-NUDFAYIASA-N 280.364 2.204 0 1 CEAF Fc1cccc(CN[C@@]23O[C@H]4[C@H]5[C@@H]2[C@H]2C[C@@H]5[C@@H]5[C@@H]2[C@@H]3[C@H]45)c1 195306026 BKYSPAJPVPEZOE-REAIUPASSA-N 283.346 2.398 0 1 CEAF OC[C@H]1C[C@H]2C[C@@H]1C[C@@H]2n1cnc2c(Cl)ncnc21 49803781 YLILFFRSLIZQTA-KYXWUPHJSA-N 278.743 2.059 0 1 CEAF O=Cc1ccc([C@H](CN2C[C@@H]2O)C2CCCC2)cc1 85547939 SHVDGRBXXNQBTE-GARXDOFDSA-N 259.349 2.407 0 1 CEAF biogenic,in-vitro Cn1nnc(Cn2nc(-c3ccccc3)c3ccccc32)n1 95755525 CCSOJRANDSXENL-UHFFFAOYSA-N 290.330 2.275 0 1 CEAF OCc1cc(NCc2ccccc2)nc(N2CCOCC2)c1 95574323 OQUKCPQYJNVADS-UHFFFAOYSA-N 299.374 2.023 0 1 CEAF CCCCNc1nccc(N[C@H]2CC[C@H](O)CC2)n1 261171785 TWOVQCHDPBWOKT-HAQNSBGRSA-N 264.373 2.404 0 1 CEAF COc1ccc2[nH]cc([C@@]3(O)C(=O)Nc4ccccc43)c2c1 299831626 RDDPKIPLQNJWBJ-QGZVFWFLSA-N 294.310 2.365 0 1 CEAF CC[C@@H](C)NC(=O)c1nc(-c2ccccc2F)cnc1N 473097766 CDHAXXJWYHDFSC-SECBINFHSA-N 288.326 2.393 0 1 CEAF N=C1N(CCc2ccccn2)C[C@@H]2Cc3ccccc3CN12 653782551 CUBBQXFAPBGOJG-KRWDZBQOSA-N 292.386 2.301 0 1 CEAF CCOC(=O)n1ncc2ccc(Cl)cc2c1=O 587652805 LAEQECDCBPLEKY-UHFFFAOYSA-N 252.657 2.055 0 1 CEAF CSCC(C)(C)c1nc2cc(N)c(N)cc2[nH]1 586969517 UUAZMFALCRXHLI-UHFFFAOYSA-N 250.371 2.368 0 1 CEAF O[C@H](c1nc2cc(F)cc(F)c2[nH]1)C1CCOCC1 586913472 LRNQDLSXSSRBBE-LBPRGKRZSA-N 268.263 2.301 0 1 CEAF COc1cc2nc(CC3OCCO3)[nH]c2cc1Cl 586909413 YMLOUKNJDCYLBX-UHFFFAOYSA-N 268.700 2.140 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@@H]1CCCCN1)O2 587400807 OWBVTXYUDGBROA-GOEBONIOSA-N 274.364 2.443 0 1 CEAF Nc1ccc2oc(-c3nc4cncnc4[nH]3)cc2c1 587252663 IAROUWRRONZFCH-UHFFFAOYSA-N 251.249 2.348 0 1 CEAF C[C@H](CCC(=O)O)Cc1nc2cc3cn[nH]c3cc2[nH]1 587962253 BTRIASYLCPUZDL-MRVPVSSYSA-N 272.308 2.483 0 1 CEAF c1cc2c3c(cc(CN4CCOCC4)nc3c1)CC2 587212684 QAHFENBYZWRJBA-UHFFFAOYSA-N 254.333 2.166 0 1 CEAF CC1(C)OC(=O)C[C@@H]1c1nc2ccc(C(=O)O)cc2[nH]1 586910286 OJXKZMWNHOVIKO-MRVPVSSYSA-N 274.276 2.070 0 1 CEAF CC(C)c1nn(C)c2c1[C@]1(CCCN(C(C)C)C1)NCC2 962915350 VKESGRQIUCEJTJ-QGZVFWFLSA-N 290.455 2.389 0 1 CEAF COC(=O)C1=C(C)N2CCO[C@H]2C[C@H]1c1ccccc1 5757470 AOCZIBWTJRPJPB-KBPBESRZSA-N 273.332 2.279 0 1 CEAF Cc1nc2ccc(O)c(Sc3ccncc3)c2c(=O)[nH]1 13826161 MSGROYGVIQQFGI-UHFFFAOYSA-N 285.328 2.483 0 1 CEAF COc1ccc(CSc2c[nH]c(=O)c(O)c2)cc1 206406751 VQTKPHIEJSFSNM-UHFFFAOYSA-N 263.318 2.381 0 1 CEAF CCCc1c(OCCC(=O)O)ccc(C(C)=O)c1O 27753762 VBEYTMOQVXDRQK-UHFFFAOYSA-N 266.293 2.401 0 1 CEAF CCOc1nc2nc(SC)nn2c2ccccc12 299836579 HHJKJXIGOCMBPZ-UHFFFAOYSA-N 260.322 2.398 0 1 CEAF COc1ccc(-c2cnc(N)n2C[C@@H]2CCCO2)cc1 819027 VLECZSTXCFTZGH-ZDUSSCGKSA-N 273.336 2.320 0 3 CEAF Cc1cc(C)c(N2C(=O)[C@@H]3[C@H]4C=C[C@](C)(O4)[C@@H]3C2=O)c(C)c1 992421 JDDADNDKQUJNJU-ZXTQRBJTSA-N 297.354 2.445 0 1 CEAF CCCCOc1ccc(Nc2c(N(C)O)c(=O)c2=O)cc1 101208727 KRZAMXPIEOKUHM-UHFFFAOYSA-N 290.319 2.031 0 1 CEAF CC1(C)CC[C@@H](O)[C@](C)(c2ccc(C(=O)O)cc2O)O1 2356397987 SSBNXPFUYGSWLX-DOMZBBRYSA-N 280.320 2.256 0 1 CEAF O=C1N[C@@H]2CCCCC[C@@H]2N1c1nc2ncccc2o1 26653275 ACPUCHLYONVNTK-ZJUUUORDSA-N 272.308 2.454 0 1 CEAF C[C@@H](CNC1CC1)Oc1cccc2ccc(N)nc12 28384066 VAZITGFPGUGHPY-JTQLQIEISA-N 257.337 2.336 0 1 CEAF CNCc1ccc2nc(-c3c(C)n[nH]c3N)sc2c1 114399948 NQWZDRDBSYKWHS-UHFFFAOYSA-N 273.365 2.296 0 1 CEAF O=C1CCC[C@]23C[C@]24CCCN2CCC[C@@H](CN13)[C@@H]24 2356451082 SKFHTRMKRSETCG-UKMLZYKCSA-N 260.381 2.016 0 1 CEAF Nc1ccccc1SCCCCC[C@H](N)C(=O)O 26022911 GRXTVFTTXDCQPW-NSHDSACASA-N 268.382 2.333 0 1 CEAF CC1=CCC(=O)[C@]23CC[C@@H]4N(C)CCC[C@@]42C(=O)C[C@H]13 2356616270 UULHZQYEEKIMDO-GFOFROLCSA-N 273.376 2.355 0 1 CEAF CC(C)CCN1CCC2(CC1)OCCc1c2cnn1C 72114705 MEBBHSQCAMGZLL-UHFFFAOYSA-N 277.412 2.330 0 1 CEAF C[C@H]1CC(=O)[C@]23CCCNCCC[C@@H]2C(=O)C[C@@H]3C1 238735628 JRLFFKWUEPCMGW-IATRGZMQSA-N 263.381 2.341 0 1 CEAF COc1cccc(C)c1-c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587785475 BBQRRFGDPCLNRW-UHFFFAOYSA-N 289.726 2.354 0 1 CEAF C=CC(=O)Nc1ccc(-c2nc3c(O)nccc3[nH]2)cc1 587244635 QMTCNRKHNKXLIH-UHFFFAOYSA-N 280.287 2.455 0 1 CEAF N[C@H](Cc1cscn1)c1nc2cncc(Cl)c2[nH]1 587028612 UMLLZBFMRSXFFE-MRVPVSSYSA-N 279.756 2.310 0 1 CEAF CCc1ccc2nc(C3=C(N)C(C)(C)OC3=O)[nH]c2c1 587255636 UHSYIQZPNTUWIV-UHFFFAOYSA-N 271.320 2.131 0 1 CEAF COc1ccc2nc(C(C)(C)SCC(=O)O)[nH]c2n1 586959898 SJXPXXOEJHIJLK-UHFFFAOYSA-N 281.337 2.019 0 1 CEAF CNC(=O)[C@@H]1C[C@@H]1c1nc2ccc3c(c2[nH]1)CCCC3 587236482 WQGILOOOWVDCNT-NWDGAFQWSA-N 269.348 2.291 0 1 CEAF CS[C@H]1CC[C@@]12NCCc1ccc(C(=O)N(C)C)cc12 962922643 FPIKWKMYWHLFLK-HOCLYGCPSA-N 290.432 2.255 0 1 CEAF C/C(N)=C/[C@]1(C)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962714893 RPGGGJYZYQQUNG-WXRQEABKSA-N 298.308 2.410 0 1 CEAF COc1ccc(Cl)c2c1CCN[C@]2(C)c1cncn1C 963258615 PKIBGAWHDGPGLE-OAHLLOKOSA-N 291.782 2.491 0 1 CEAF O=C(Nc1ccc(O)cc1O)Nc1cc(O)ccc1O 1857612344 RNCRFGWAMPLACX-UHFFFAOYSA-N 276.248 2.153 0 1 CEAF Cc1cc(N(C)C)nc(Nc2ccc3c(c2)OCO3)n1 1857651515 FINTVHACIIIQPW-UHFFFAOYSA-N 272.308 2.323 0 1 CEAF C[C@H](c1ccccc1)N1CN(CC(=O)O)CSC1=S 1857773176 DIEWCCHSMJHFRH-SNVBAGLBSA-N 296.417 2.383 0 1 CEAF COc1ccc(-n2nc(N)c3ccc4[nH]ncc4c32)cc1 14945839 BBAJSHSVIBUXKA-UHFFFAOYSA-N 279.303 2.493 0 1 CEAF Nc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1 203007776 AZALYERNKKAEJM-UHFFFAOYSA-N 295.144 2.165 0 1 CEAF CN(C)c1cccc(Nc2ncnc3ccncc23)c1N 53206541 JTTYQDXZSZXIEX-UHFFFAOYSA-N 280.335 2.417 0 1 CEAF CCSc1nc2ccc(NC(C)=O)cc2c(=O)o1 27548085 OLNAYGZVLZYUSP-UHFFFAOYSA-N 264.306 2.258 0 1 CEAF O=C(c1ccccc1)[C@@](O)(Cn1cnnc1)c1ccccc1 26007542 CUTFFXFSISUXBK-QGZVFWFLSA-N 293.326 2.049 0 1 CEAF COC1=N[C@H](C(C)C)C(OC)=N[C@H]1[C@H]1CCC[C@H](O)C1 27990894 PGKCEVWYEDFWGO-RVMXOQNASA-N 282.384 2.034 0 1 CEAF CCCn1nnc2c(O)nc(-c3ccccc3OCC)nc21 28349207 QYXYERSXWNDORY-UHFFFAOYSA-N 299.334 2.403 0 1 CEAF Cc1cc(Nc2ccccc2)nc(N2CCCNCC2)n1 45355613 HPVLVGVPUBQVOX-UHFFFAOYSA-N 283.379 2.328 0 1 CEAF CN1C(=N)N[C@@](c2ccccc2)(c2cccc(F)c2)C1=O 84604233 XEZWCKXEXWXVTI-INIZCTEOSA-N 283.306 2.066 0 1 CEAF C[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(c34)[C@H]2[C@H]1O 87529828 JUXRVSRUBIFVKE-CIGJXOAISA-N 256.349 2.119 0 1 CEAF in-vitro COc1cccc(C(=O)c2ccc(O)c(OC)c2O)c1 140991909 XCHUYRJMVRXRNU-UHFFFAOYSA-N 274.272 2.346 0 1 CEAF C[C@@H]1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24O3 95607476 ZQGMLVQZBIKKMP-DWIPZSBTSA-N 266.337 2.463 0 1 CEAF Cc1ccc2c(c1)[C@@H](CC(=O)N1CCOCC1)CCO2 299849401 HGRMYBVXLINGDM-CYBMUJFWSA-N 275.348 2.110 0 1 CEAF O=Cc1cn(-c2ccnc3cc(Cl)ccc23)nn1 653819831 HKPAMLSSTJWQHP-UHFFFAOYSA-N 258.668 2.281 0 1 CEAF Cc1ncsc1-c1c[nH]cc1-c1nc2c[nH]c(=N)[nH]c-2n1 587028262 OGGQJGMPOCPGCR-UHFFFAOYSA-N 297.347 2.144 0 1 CEAF COc1nccc2nc(-c3cc(C(F)(F)F)nn3C)[nH]c12 587116700 BWWQTYJGPNVBLD-UHFFFAOYSA-N 297.240 2.386 0 1 CEAF COC(=O)c1cccc2nc(CCOCC3CC3)[nH]c12 587783240 JQIKLOQHGHUHPC-UHFFFAOYSA-N 274.320 2.319 0 1 CEAF CCOCCOCc1nc2c(C)cnc(Cl)c2[nH]1 587778562 MRKOOIAWLADOJJ-UHFFFAOYSA-N 269.732 2.473 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCCC1=O)O2 587406015 COCPSDGFZQZEPR-HNNXBMFYSA-N 259.305 2.424 0 1 CEAF COc1cncc2nc(-c3cccc(CO)c3)[nH]c12 586895209 UYKZCYYFAGXMKX-UHFFFAOYSA-N 255.277 2.126 0 1 CEAF CCNC(=O)CCc1nc2cnc3ccccc3c2[nH]1 587230047 GECUAZLZAWZBBB-UHFFFAOYSA-N 268.320 2.180 0 1 CEAF Cc1cc(CCCOc2ccc([C@H](N)N=O)cn2)on1 957756878 XNLHIEABCDYDCJ-CYBMUJFWSA-N 276.296 2.113 0 1 CEAF C[C@@H](CO)Nc1ccnc(Nc2ccc(F)c(F)c2)n1 1772652043 YKRPTDSPTXOVEV-QMMMGPOBSA-N 280.278 2.291 0 1 CEAF COc1cccc2c1NC(=O)/C2=C/C(=O)OC(C)(C)C 1772608625 NJQAHQDKJINVDI-CSKARUKUSA-N 275.304 2.372 0 1 CEAF CCSCc1nsnc1O[C@@H]1CN2CCC1CC2 13777579 LCBJFWRCLSYXCK-LLVKDONJSA-N 285.438 2.264 0 1 CEAF CC1(C)[C@H]2CC[C@](C)(CO)[C@H](CO)[C@@]2(C)CC[C@H]1O 2356328162 PUJQDHXZYPEITD-RHBQXOTJSA-N 270.413 2.191 0 1 CEAF O=Cc1ccc([C@H](C[N@]2C[C@H]2O)C2CCCC2)cc1 2356370637 SHVDGRBXXNQBTE-BRWVUGGUSA-N 259.349 2.407 0 1 CEAF O=C(O)CCCN1N=C2c3ccccc3CC[C@H]2CC1=O 103301565 BQEKKSSMYKCOPR-LBPRGKRZSA-N 286.331 2.050 0 1 CEAF CN1CCC[C@H]1COc1cnccc1Br 26570123 YWXVLWKGOMRKIX-VIFPVBQESA-N 271.158 2.317 0 1 CEAF CCOC(=O)c1cnn2c1N[C@@H](c1ccccc1)C2 28704356 PDCZUYSAODBVDC-GFCCVEGCSA-N 257.293 2.227 0 1 CEAF CCOC(=O)[C@@H]1C[C@H](OSC)[C@@H]2OC(C)(C)O[C@@H]2C1 2356727636 QIVDTEXMOMKCRS-ZRUFSTJUSA-N 290.381 2.143 0 1 CEAF CC(=O)[C@]1(C)C(C)=C[C@H](O)[C@@H]2C[C@](C)(O)CC[C@@H]21 2356774059 PSPJTNLAMKKYRC-FQKPHLNHSA-N 252.354 2.070 0 1 CEAF CC(C=CC1CC1)=C[C@@H]1[C@@H](O)[C@](C)(O)C2=CC=CCN21 2356817475 DLGNVCZMGCYTAX-DJIMGWMZSA-N 273.376 2.149 0 1 CEAF O=C1CC[C@]2(c3ccccc3)Nc3ncccc3N12 31840366 ICJGOYPVYRSWGD-HNNXBMFYSA-N 251.289 2.487 0 1 CEAF COCCNc1cc(-c2cc(OC)ccc2OC)ncn1 82161009 CBLKCLHUESKPBW-UHFFFAOYSA-N 289.335 2.219 0 1 CEAF Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCNCC1(F)F 95577375 JZAPCMMWXQSGAJ-LLVKDONJSA-N 291.305 2.391 0 1 CEAF CCc1ccccc1NC(=O)c1nc2ncc[nH]c-2n1 587240450 FSNFAHYBSBZTQV-UHFFFAOYSA-N 267.292 2.119 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC(=O)O[C@H](C)C1)O2 587411846 KVCKAQCDKGMDLZ-PSLIRLAXSA-N 275.304 2.007 0 1 CEAF CCCCc1ccc2occ(-c3nnn[nH]3)c(=O)c2c1 169346499 OQLAJQAQEYDCQH-UHFFFAOYSA-N 270.292 2.316 0 1 CEAF Cc1sc2c(c1C)CCN[C@@]21CC(=O)C[C@H](C(=O)O)C1 963014945 WEOLMNDPKHLHDW-BONVTDFDSA-N 293.388 2.160 0 1 CEAF COc1nc(NC(C)=O)c(C#N)c(-c2ccccc2)c1C#N 223143547 QRTIUIWQFHEVJJ-UHFFFAOYSA-N 292.298 2.459 0 1 CEAF O=C(NCCc1ccccc1)OCCCc1c[nH]cn1 13747100 JPPOAAHOXATZTM-UHFFFAOYSA-N 273.336 2.311 0 1 CEAF O=C1c2ccccc2N[C@H]2[C@H](O)c3ccccc3N12 1655210 JQCPIZLOHIHHFG-ZIAGYGMSSA-N 252.273 2.132 0 1 CEAF CCCCCCC1=NOC[C@@]1(C)C(=O)NCC(C)(C)CO 4273852 SOMFKTDMJCFPHI-MRXNPFEDSA-N 298.427 2.484 0 1 CEAF Cc1cc(C)c(NC(=O)c2nccnc2CO)c(C)c1 6737303 WCBZHSGMLPIQAB-UHFFFAOYSA-N 271.320 2.146 0 1 CEAF c1ccc(Nc2c3c(nc4nncn24)CCC3)cc1 6742937 FBJFCFLWGKVTTQ-UHFFFAOYSA-N 251.293 2.357 0 1 CEAF O=C1CN2Cc3c(sc4c3COc3ccccc3-4)N=C2N1 27208101 RTSJMBPFIFRESE-UHFFFAOYSA-N 297.339 2.240 0 1 CEAF CCO/C(O)=C1\C(C)=Nc2nnnn2[C@H]1c1ccc(C)cc1 104060577 OGNTZEXYJNUFNX-REQDGWNSSA-N 299.334 2.483 0 1 CEAF c1ccc(CCCn2nnc(Cc3cccnc3)n2)cc1 28969326 JKVLJXIAJUKATA-UHFFFAOYSA-N 279.347 2.292 0 1 CEAF CCCCNC(=O)[C@H]1CCc2cc(O)c(OC)cc2O1 28465155 MZDYSOHEEMZFOH-GFCCVEGCSA-N 279.336 2.011 0 1 CEAF C[C@]12C=C[C@@H]3C[C@H](CO)CC[C@H]3[C@]1(C)C(=O)CCO2 2356578932 KWZDAZLEQWOPGV-RIQILIMLSA-N 264.365 2.335 0 1 CEAF CC1(C)CC[C@H](O)[C@](C)(O)[C@]12CC=C(C(=O)O)CC2 2356802377 SDNWZZJEAPSZDC-CQDKDKBSSA-N 268.353 2.100 0 1 CEAF CC1(C)CC2=C3C(=O)OC[C@@H]3CC[C@](C)(O)[C@@H]2C1 2356864971 WIJBIIXTMYFKFD-ISOBSLSZSA-N 250.338 2.437 0 1 CEAF CCC[C@@H](O)C[C@@H]1CC=C[C@@H](C[C@H](O)CC)N1C 39171917 VTAUDMKQDLSFJI-BYNSBNAKSA-N 255.402 2.327 0 1 CEAF Oc1ccc(-c2cnnn2Cc2cccc(O)c2)cc1 73404079 BYWQVTOYJLUJCY-UHFFFAOYSA-N 267.288 2.405 0 1 CEAF O=P1(c2ccc(C(F)(F)F)cc2)OCCNCCO1 1911579107 MGHQRMLLOLONRY-UHFFFAOYSA-N 295.197 2.160 0 1 CEAF C[C@@H]1CCCN1CCc1ccc(-c2ccc(=O)[nH]n2)cc1 73165434 CMELSLWOMXYKFN-CYBMUJFWSA-N 283.375 2.464 0 1 CEAF O=C(c1cc2cccc(F)c2[nH]1)N1CC(N2CCCC2)C1 84759589 HAEAFUWYKFBAEF-UHFFFAOYSA-N 287.338 2.227 0 1 CEAF Fc1ccc2cc(CCN3CCNCC3)ccc2c1 40895436 AVSJNVNTDDYDEP-UHFFFAOYSA-N 258.340 2.427 0 1 CEAF in-vivo COc1ccc(C[C@H](O)[C@H](O)Cc2ccccc2)cc1 95560257 AAHDDCQTUNLWHZ-SJORKVTESA-N 272.344 2.202 0 1 CEAF CC(=O)N1CCCn2nc(COc3ccccc3F)cc21 473149885 KOWPZRJACNXZAU-UHFFFAOYSA-N 289.310 2.358 0 1 CEAF NC(=O)c1ccc2nc([C@@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c2c1 586885173 KNCAKSMMCLCJHS-JFGNBEQYSA-N 295.342 2.301 0 1 CEAF COc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1F 587368666 UTVHSGYWQQUDMO-UHFFFAOYSA-N 287.250 2.251 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ncccc1N)O2 587388406 BSBJMJQPKDIMFY-CYBMUJFWSA-N 269.304 2.261 0 1 CEAF COc1cc2c3c(c1)O[C@](C)(c1cn(C)c(C)n1)[C@@H](C2)C3=O 587429240 ADUBRMCERGWTIB-SJCJKPOMSA-N 298.342 2.400 0 1 CEAF CC(=O)C(C(C)=O)c1ccccc1-c1nc2ncc[nH]c-2n1 586882401 RRRVTCAHUUVFEN-UHFFFAOYSA-N 294.314 2.233 0 1 CEAF N[C@@H](NO)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587104585 SAOYGTCUIUOWRU-KRWDZBQOSA-N 291.310 2.382 0 1 CEAF Nc1nonc1[C@H](N=O)Nc1ccc(F)c(Cl)c1 957636630 LRYKRJKFHWSBIR-VIFPVBQESA-N 271.639 2.321 0 1 CEAF CNC(=O)c1oc2c(c1C)[C@@H]1N=C(C)S[C@H]1CC2 21886313 XCTWZYABBYAEQT-GXSJLCMTSA-N 264.350 2.469 0 1 CEAF C=C(C(=O)O)[C@H](CCCCCCCC(=O)OC)C(=O)O 13433987 IOUNJEVHPQCKKE-NSHDSACASA-N 286.324 2.232 0 1 CEAF in-vitro CCOC(=O)C1=C(C)c2ccccc2O[C@H]1C(=O)OCC 13813414 BOOZGELNZWWONW-CQSZACIVSA-N 290.315 2.347 0 3 CEAF Fc1cccc(CN[C@@]23O[C@@H]4[C@@H]5[C@@H]6[C@H]([C@@H]7C[C@@H]6[C@@H]4[C@@H]72)[C@@H]53)c1 169315797 BKYSPAJPVPEZOE-UYPPVIEPSA-N 283.346 2.398 0 1 CEAF O=S(=O)(CCn1cc[nH]c1=S)c1ccccc1 26495956 JQMSFSUMTHJBOQ-UHFFFAOYSA-N 268.363 2.020 0 1 CEAF Cc1cccc(NCN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 176445 ILRFSWKZEAMNQS-IKARSPCKSA-N 282.343 2.172 0 1 CEAF CC(=O)N1CCC2(CCCN(c3ccccn3)C2)CC1 3955835 SKULDIFLJCDKAV-UHFFFAOYSA-N 273.380 2.311 0 1 CEAF CC(=CC[C@]12CCN(C)[C@H]1Nc1ccccc12)CO 2356418862 YUFJTBNXHFFQKN-HZPDHXFCSA-N 258.365 2.340 0 1 CEAF CCCC1=C[C@@H]2C(C(F)(F)F)=CC(=O)N[C@H]2C=C1N 101438444 YCKQGVTZZCFLMX-KCJUWKMLSA-N 272.270 2.172 0 1 CEAF COc1ccc2c(c1)nc(NC(C)C)c1nncn12 26296442 BHVOOAJREBXZRC-UHFFFAOYSA-N 257.297 2.106 0 1 CEAF COC(=O)[C@@H]1C2=C(OC(C)(C)C2)c2ccccc2[C@H]1O 2356713214 BTMRZHVRSNFNGQ-CHWSQXEVSA-N 274.316 2.433 0 1 CEAF COC1=C2C[C@H](C(C)(C)O)O[C]2N(C)c2ccc(O)cc21 2356825204 CDAPUPYFTRHDLW-CYBMUJFWSA-N 290.339 2.249 0 1 CEAF CCCCN(C=O)[C@@H](CC)C(=O)NCc1ccccc1 2356851018 QDAQPNQBQLKPAP-HNNXBMFYSA-N 276.380 2.340 0 1 CEAF CCCCOc1nonc1S(=O)(=O)c1ccccc1 38980704 CMXONGPBKCJQEP-UHFFFAOYSA-N 282.321 2.081 0 1 CEAF CC1=C2[C@@H](O)[C@]3(C)[C@@H](C)CCC[C@H]3C[C@H]2OC1=O 85848325 YDCNBSJHGGIZNP-ATYMOLOSSA-N 250.338 2.435 0 1 CEAF in-man COc1cc2[nH]c(-c3ncc(N)cn3)nc2cc1Cl 587252423 FIOJZHZUBCJTOD-UHFFFAOYSA-N 275.699 2.264 0 1 CEAF C[C@H](CCc1nc2cccc(C(=O)O)c2[nH]1)CC(=O)O 587962969 MCLFYEVFGBNWFC-MRVPVSSYSA-N 276.292 2.305 0 1 CEAF OCCc1ccc2nc(-c3cncc(F)c3)[nH]c2c1 587177300 UTRNKZIYUWJLAU-UHFFFAOYSA-N 257.268 2.299 0 1 CEAF COc1cc2c3c(c1)OC1(C[C@@H]4CCC[C@H](C1)N4)[C@@H](C2)C3=O 587440144 ORMMFIJWIFVHTI-ZOUWYNDDSA-N 299.370 2.486 0 1 CEAF O=[S@](Cc1nc2c(F)cnc(Cl)c2[nH]1)CC1CC1 586960955 YJSXCWUVWMUNPO-SFHVURJKSA-N 287.747 2.409 0 1 CEAF Cc1ccc2nc(-c3cnc(N(C)C)nc3C)[nH]c2n1 587194294 CCNQRZYFJJHDGV-UHFFFAOYSA-N 268.324 2.098 0 1 CEAF CCN1C[C@H](C)[C@]2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587438251 OAJDJBBBCNBSET-GDKCJGSASA-N 287.359 2.153 0 1 CEAF CN(C)c1ccc(-c2nc3cc4c(cc3[nH]2)OCCO4)nc1 587194681 LBGOKPLQVWCMJY-UHFFFAOYSA-N 296.330 2.462 0 1 CEAF Nc1cc(C(=O)O)cc(-c2nc3ccc(CO)cc3[nH]2)c1 587249293 LLIMBUZJZODNJU-UHFFFAOYSA-N 283.287 2.003 0 1 CEAF Cc1cc2c(cc1O)[C@]1(CCC[C@@H]1C)N[C@H](C(=O)O)C2 963556207 VVGTVJCMLPZVFA-YNZJMPHRSA-N 275.348 2.315 0 1 CEAF Cc1c(F)ccc2c1[C@@]1(NCC2)[C@H]2C=C[C@H]1C[C@@H]2C(=O)O 962090281 IBQJHPNQXUTABO-MRHIQRDNSA-N 287.334 2.382 0 1 CEAF O=C(NC1CCCCC1)OCCCc1c[nH]cn1 13747067 DBSAHPKGLBUUAT-UHFFFAOYSA-N 251.330 2.401 0 1 CEAF Oc1ccccc1C1=CC(C(F)(F)F)=NCCN1 13126863 JLTODHTXKRAJRN-UHFFFAOYSA-N 256.227 2.340 0 1 CEAF CC1=C2C[C@@]3(C)[C@H](C)[C@H](O)CC[C@@H]3C[C@@H]2OC1=O 14450718 CIYRSZQQVYGESH-TUJOMHJISA-N 250.338 2.435 0 1 CEAF endogenous,in-man CC(C)CC(=O)Oc1ccc([C@@H](O)[C@H](C)O)cc1 14504456 GHHSRXSSTSNBLO-HZMBPMFUSA-N 252.310 2.052 0 1 CEAF CCOC(=O)[C@@H]1C(C)=NC(=S)N[C@H]1c1ccsc1 169690032 SOPOFCLSSXNHBZ-ZJUUUORDSA-N 282.390 2.318 0 1 CEAF CN(C)c1cc(CN(C)[C@@H]2CCCc3cccnc32)ncn1 1857642253 UHSKMOAGNXSHLO-OAHLLOKOSA-N 297.406 2.447 0 1 CEAF CC1(C)[C@H]2CC[C@]1(C)[C@@H](OC(=O)CCN1CCOCC1)C2 1857764375 HCUUOJPNLZSIOE-GRDNDAEWSA-N 295.423 2.467 0 1 CEAF CCNCCN[C@@H]1c2ccccc2OCc2ncccc21 27877975 MIOYGJRMSAWAEP-KRWDZBQOSA-N 283.375 2.263 0 1 CEAF O=C1NC(=O)[C@@]2(CCOc3c(Cl)cc(Cl)cc32)O1 29231872 OHZSODYFELDHMB-NSHDSACASA-N 288.086 2.238 0 1 CEAF CCOC(=O)[C@]1(C)CCN1C(=O)c1cc(F)cc(F)c1 61928700 AQJOOPPJVXKMLN-AWEZNQCLSA-N 283.274 2.133 0 3 CEAF CCCC[C@H](C)C=C1CN2CCC[C@@H]2[C@@](C)(O)[C@H]1O 2356578953 LWXKAVPXEDNHLL-DRPJVOAASA-N 267.413 2.329 0 1 CEAF Cc1nc[nH]c1CSCCNc1cc(O)ccn1 27554048 MUPGLUHVMUBJGL-UHFFFAOYSA-N 264.354 2.164 0 1 CEAF CCCCC[C@@H](O)[C@@H](O)C=Cc1cccc(O)c1C(=O)O 2356827450 HQRYWBYZPDQYJN-OLZOCXBDSA-N 294.347 2.406 0 1 CEAF CN1C(=O)c2cc(C(N)=O)nc3c(Cl)cc(Cl)c1c23 73198876 HCTAXGHYYHCNPW-UHFFFAOYSA-N 296.113 2.231 0 1 CEAF CC[C@@]1(C)[C@@H](O)C[C@]2(O)C[C@@]3(O)CC(C)(C)C[C@@H]3[C@@]21C 70454415 IXVKWSDPCDANJZ-FPUJXFPJSA-N 282.424 2.476 0 1 CEAF biogenic,in-vitro COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1N 40955033 QXPAZYPGQIZRHM-UHFFFAOYSA-N 299.282 2.462 0 1 CEAF Nc1ccc(Nc2ccc(F)cc2)c2c(=O)[nH]cnc12 96937612 RNAXNVAZNAOQLW-UHFFFAOYSA-N 270.267 2.388 0 1 CEAF O[C@@]12[C@@H]3[C@H]4C[C@@H]5[C@@H]3[C@H]([C@H]3[C@H]5[C@@H]4[C@H]31)N2CC1CCCCC1 254133020 RRBNCHNWWUXYEM-UHJYPXPSSA-N 271.404 2.327 0 1 CEAF COc1ccc(Cc2nc3c(N)ccnc3[nH]2)cc1OC 587925600 FINSKZGBJZPLBL-UHFFFAOYSA-N 284.319 2.148 0 1 CEAF CCOC(=O)[C@@H](C)[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587400830 RMFLOQYCPFOPPI-TVQRCGJNSA-N 277.320 2.110 0 1 CEAF COc1cnc(-c2ccccn2)nc1N(C)C(C)C 116192006 PFSADRKLQBMTGW-UHFFFAOYSA-N 258.325 2.392 0 1 CEAF O=C(Cn1cc2c(n1)CCCC2)NCc1cccs1 5147335 XVYBSOWAOIXVLV-UHFFFAOYSA-N 275.377 2.140 0 3 CEAF COc1cc(O)cc2c1C[C@H](O)[C@@H](c1ccc(O)cc1)O2 14727983 XTXOVMSPZDZXNV-XJKSGUPXSA-N 288.299 2.144 0 1 CEAF O=Cc1cc(-c2coc3cc(O)cc(O)c3c2=O)ccc1O 15217535 VADCBXVTZOWGFC-UHFFFAOYSA-N 298.250 2.389 0 1 CEAF c1ccc2[nH]c(CCCN3CCCOCC3)nc2c1 19144637 CAESLYYZCYJGOK-UHFFFAOYSA-N 259.353 2.218 0 1 CEAF Fc1cc2[nH]c(Cn3ccnc3)nc2cc1-n1ccnc1 1857639489 HQAPHVIOVRNRJN-UHFFFAOYSA-N 282.282 2.133 0 1 CEAF Fc1cccc(CN[C@]23O[C@@H]4[C@H]5[C@H]6C[C@H]([C@@H]7[C@H]6[C@@H]4[C@@H]72)[C@H]53)c1 101309760 BKYSPAJPVPEZOE-CTZIZWBASA-N 283.346 2.398 0 1 CEAF CC1(C)[C@@H](O)CC[C@]23CO[C@@H]4OCC(=CC[C@@H]12)[C@H]43 100779629 DJJQAEJJUDCQHY-AIUMHDJVSA-N 250.338 2.103 0 1 CEAF endogenous,in-man Cc1c(C(=O)Nc2ccccc2)[n+](=O)c2ccccc2n1O 59702734 QICDLFXTTSXEKO-UHFFFAOYSA-O 296.306 2.354 0 1 CEAF C[C@@]1(CO)[C@@H](O)CC[C@]2(C)[C@@H]3CC(=O)C[C@@H]3CC[C@@H]12 28767650 DWHXRIOGWREBEY-AIKNVFAHSA-N 266.381 2.151 0 1 CEAF CC1=CC[C@H]([C@@](C)(O)C=C[C@@H](O)C(C)(C)O)CC1 2356731927 LWZJOPWOCKMHSC-GUTXKFCHSA-N 254.370 2.172 0 1 CEAF CCC(=O)O[C@@]12CCN(C)[C@@H](Cc3ccccc31)C2 31392548 PRVAATKVYIJTCL-XJKSGUPXSA-N 259.349 2.485 0 1 CEAF Cc1cn2c(Cc3ccccc3)nc3c(c2n1)CCNCC3 45299082 ASEMPVRCVLEMRC-UHFFFAOYSA-N 292.386 2.317 0 1 CEAF Fc1cccc(CN[C@@]23O[C@@H]4[C@H]5[C@@H]2[C@H]2C[C@@H]5[C@@H]5[C@@H]2[C@@H]3[C@H]45)c1 195306007 BKYSPAJPVPEZOE-WLJKUCSMSA-N 283.346 2.398 0 1 CEAF Oc1cc2c(ncn2CCc2ccccc2)nc1O 473090083 UYIBJVHFPVYPRA-UHFFFAOYSA-N 255.277 2.085 0 1 CEAF N[C@@H]1CCc2cccc(-c3cccnc3)c2CC1=O 473084238 RCFGWRVHSCDZNG-OAHLLOKOSA-N 252.317 2.134 0 1 CEAF O=c1ccc(OCCN2CCCCC2)nn1-c1ccccc1 653895470 WVBMXKYTVXAZGO-UHFFFAOYSA-N 299.374 2.097 0 1 CEAF Nc1cccc(-c2nc3cc(C(=O)O)c(F)cc3[nH]2)c1N 587137147 QASLUOUECKOPSL-UHFFFAOYSA-N 286.266 2.232 0 1 CEAF C[C@H](O)Cc1nc2cccc(OC(F)(F)F)c2[nH]1 586893813 WTBMDUJJHYEONL-LURJTMIESA-N 260.215 2.385 0 1 CEAF Nc1ccnc2[nH]c(-c3ccccc3/C=C\C(=O)O)nc12 586881928 ZYKVWPOIPUMOIL-WAYWQWQTSA-N 280.287 2.305 0 1 CEAF COc1cc2c3c(c1)O[C@@](CC(C)C)(C(=O)O)[C@@H](C2)C3=O 587447446 SCPJCXVXDVSBGT-MEDUHNTESA-N 290.315 2.312 0 1 CEAF N=c1ccc(Cc2nc3c(Cl)ccnc3[nH]2)c[nH]1 587253559 LVICCIGICOJTQK-UHFFFAOYSA-N 259.700 2.010 0 1 CEAF C[C@H]1C=C2C(=O)OC[C@@H]2[C@@H](O)[C@@H]2CC(C)(C)C[C@@H]12 14486970 WAZRIBIDVKNFFE-UPXOXWNWSA-N 250.338 2.149 0 1 CEAF endogenous,in-man NCCc1c[nH]c(-c2cccc(OC(F)(F)F)c2)n1 13741031 QIVJGGMPWLEGSD-UHFFFAOYSA-N 271.242 2.477 0 1 CEAF CCCCCC(=O)O[C@H]1C[C@@H]2C[C@@H](OC(C)=O)[C@@H](C1)N2C 169351178 LOYVNQOEXPLQAF-LXTVHRRPSA-N 297.395 2.277 0 1 CEAF O[C@@]12[C@H]3[C@H]4[C@@H]5C[C@@H]6[C@H]4[C@@H]3[C@@H]([C@H]6[C@H]51)N2Cc1cccc(F)c1 169358534 DUZFRLZTNIIHKJ-CKZKSATBSA-N 283.346 2.086 0 1 CEAF N[C@H]1C[C@@H](c2c[nH]c3ccc(C[C@H]4COC(=O)N4)cc32)C1 169737782 ITXICYVPEAFHQO-SRVKXCTJSA-N 285.347 2.024 0 1 CEAF O=C(NN1CC=CCC1)C12CC3CC(CC(C3)C1)C2 29565786 PJHFMVVUPXTGTF-UHFFFAOYSA-N 260.381 2.496 0 1 CEAF CCNC(=O)O[C@@H](C)COc1ccc(OC)cc1 26400816 FMDLPDFIOAPYRM-JTQLQIEISA-N 253.298 2.209 0 1 CEAF O[C@@H]1c2ccc(F)cc2S[C@@H]1Cn1ccnc1 27408410 ZRMGJIXOXLNGAE-VXGBXAGGSA-N 250.298 2.230 0 1 CEAF CC1(C)CC[C@@H](O)[C@@](C)(c2ccc(C(=O)O)cc2O)O1 2356397989 SSBNXPFUYGSWLX-IUODEOHRSA-N 280.320 2.256 0 1 CEAF OC[C@@H]1CC=C[C@@H]1n1cnc2c(NC3CCCC3)ncnc21 29132066 LCPPHPSXDHUUDX-AAEUAGOBSA-N 299.378 2.290 0 1 CEAF CC(=O)Nc1ccc(-c2cn3ccccc3[n+]2C)cc1 26827362 SWWUCFBXKJENPQ-UHFFFAOYSA-O 266.324 2.389 0 1 CEAF Cc1c(CNc2ccc3ccccc3c2)no[n+]1[O-] 66259112 ROQXFDHVRVGKLP-UHFFFAOYSA-N 255.277 2.382 0 1 CEAF CO[C@H](C[C@@H](O)[C@@H](C)C(=O)O)C(C)=Cc1csc(C)n1 2356508798 QKYGZBTYBVYKRC-OASPWFOLSA-N 299.392 2.342 0 1 CEAF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@](C)(O)[C@]2(O)CO 2356696503 BYRITOMZXUTYAC-RZFFKMDDSA-N 256.386 2.087 0 1 CEAF Cc1ccc(C2=Nc3c(N)ncnc3NCC2)cc1 29049748 ZTBBOGGNXOHIED-UHFFFAOYSA-N 253.309 2.304 0 1 CEAF C=Cc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21 36270521 CADIZNXZPSVKJP-NSHDSACASA-N 282.265 2.449 0 1 CEAF O=c1c2ccccc2on1CCn1oc2ccccc2c1=O 84727272 CACZGDPMDFZGJF-UHFFFAOYSA-N 296.282 2.203 0 1 CEAF COc1ccc(C(=O)c2cnc(OC)c(OC)c2O)cc1 49048325 JBHBAJQPRORZNB-UHFFFAOYSA-N 289.287 2.044 0 1 CEAF O=C(O)c1c[nH]c2ccc(-c3ccco3)cc2c1=O 84687767 XZBGMXMITCVUQI-UHFFFAOYSA-N 255.229 2.486 0 1 CEAF O=C1N(c2ccccc2)c2ccccc2[C@]12C[C@H](O)CO2 199240759 KUQLTMFGOMYHCN-SUMWQHHRSA-N 281.311 2.341 0 3 CEAF CC(C)C[C@@H]1Cc2[nH]c(=S)[nH]c(=O)c2[C@H](C)O1 95600356 PEAXTIXIPBTUMJ-JGVFFNPUSA-N 254.355 2.481 0 3 CEAF C[C@@H]1[C@H](O)O[C@H]2CCC3=C[C@H](O)C[C@H](C)[C@@]3(C)[C@H]21 144754180 TTXJNGFMQRHAHH-UNOKWASRSA-N 252.354 2.083 0 1 CEAF CN(CC(=O)Nc1cc(O)ccc1O)C1CCCCC1 299822790 DGOKTXLLEGEEAY-UHFFFAOYSA-N 278.352 2.301 0 1 CEAF Cc1c(Br)cnc2[nH]c([C@H](N)[C@@H](C)F)nc12 587123094 HRUCZOFVXJAYNV-IYSWYEEDSA-N 287.136 2.387 0 1 CEAF COc1cc2nc(-c3ccc(F)c(OC)c3N)[nH]c2cn1 587133492 QTGSMTYCUNPXSF-UHFFFAOYSA-N 288.282 2.363 0 1 CEAF Oc1nc(O)c2ccc(-c3ccc(F)cc3F)nc2n1 587368063 HKBWMTXOCSNKIV-UHFFFAOYSA-N 275.214 2.381 0 1 CEAF CCN1C[C@@H](C)[C@]2(CC(=O)c3cc(C)cc(N)c3O2)C1 587395160 KQKVDWKCWFZOEA-BZNIZROVSA-N 274.364 2.253 0 1 CEAF CN(C)c1ncccc1-c1nc2cnc(Cl)[nH]c-2n1 587195053 AJZGRDYNOAFNDP-UHFFFAOYSA-N 274.715 2.086 0 1 CEAF Oc1nc(O)c2ccc(-c3nc4c(s3)CCC4)nc2n1 587563542 JKWAXRNATJILJT-UHFFFAOYSA-N 286.316 2.048 0 1 CEAF O=C(O)Cc1ccc(Cc2nc3ccc(O)cc3[nH]2)cc1 587961130 JGANXWYYQGAENP-UHFFFAOYSA-N 282.299 2.486 0 1 CEAF CNC1=Nc2ccccc2C(=S)N2CSC[C@@H]12 18010625 WVGZDWBCJJKRBW-JTQLQIEISA-N 263.391 2.000 0 1 CEAF CS(=O)(=O)c1ccc(C(=N)NCc2ccccc2)cc1 13487851 RWALYVZZSHQRJP-UHFFFAOYSA-N 288.372 2.205 0 1 CEAF CCCC(=O)N[C@H]1CCN(c2cccc3c2CCO3)C1 13587867 AUJCIORXQAONNC-LBPRGKRZSA-N 274.364 2.117 0 1 CEAF CSc1nc2[nH]c(-c3ccccc3)nc2c(=O)[nH]1 13756640 DDMHUGDTQVMKPS-UHFFFAOYSA-N 258.306 2.035 0 1 CEAF c1ccc(Cc2noc([C@H]3CN4CCC3CC4)n2)cc1 13887300 LLJIPPDBBZVYLL-AWEZNQCLSA-N 269.348 2.470 0 1 CEAF CC1(C)O[C@H](CCO)CN1C(=O)OCc1ccccc1 1650911 PAHGBVUAOMNCFJ-CYBMUJFWSA-N 279.336 2.143 0 1 CEAF CO[C@H](O)C(=O)c1c2c(cc3c1CCC3)CCCC2 1855434 AUUXUCBGHPMKOM-INIZCTEOSA-N 260.333 2.202 0 1 CEAF C[C@H](O)CC[C@H](C)C=C1CN2CCC[C@@H]2[C@](C)(O)C1 2356434238 JKLNTQRRLOXRDE-WMHQRMGPSA-N 267.413 2.329 0 1 CEAF CC(C)(C)OC(=O)N1C[C@H]2C[C@H](Cc3[nH]c(=O)ccc32)C1 8584485 CPBZFJDFGZCRBW-GHMZBOCLSA-N 290.363 2.272 0 1 CEAF CCn1c2ccc(Cl)cc2c(=O)n2nc(C(=O)O)cc12 27862886 WGWKYEOSKJLRBL-UHFFFAOYSA-N 291.694 2.021 0 1 CEAF CC(C)C[C@@H](N)C(=O)NC(Cc1ccccc1)=C(O)O 100387332 CYOUEFHQTRFRQU-GFCCVEGCSA-N 278.352 2.004 0 1 CEAF endogenous,in-vitro Cc1cc(C)n(-c2[nH]nc(NN)c3c4ccccc4nc2-3)n1 100648487 HILWVFRASMPRPU-UHFFFAOYSA-N 293.334 2.151 0 1 CEAF CC=C(C)C(=O)O[C@@H]1C[C@H]2C[C@H](OC(=O)CC)[C@@H](C1)N2C 2356461306 AUZMUMNBZCSKGT-DGAVXFQQSA-N 295.379 2.053 0 1 CEAF CCCOc1cc(CN)cc2[nH]c(=O)c3c(c12)NCCC3 118734784 XSAOVKCGLXEURS-UHFFFAOYSA-N 287.363 2.134 0 1 CEAF Cc1ccc(/C=C2/[C@@H](O)c3ccccc3O[C@H]2O)o1 1911579698 JIPBMTKTUJESNS-USJBSMOHSA-N 258.273 2.416 0 1 CEAF O=C(O)[C@H](Cc1ccc(O)cc1)/N=C/c1ccccc1O 38189121 LXYPIVMJQMPYRE-FBJMNJBLSA-N 285.299 2.213 0 1 CEAF COC(=O)[C@@H]1[C@@H](c2cccs2)C[C@H]2CC[C@@H]1N2C 36177139 OMCHIARCKMEFQQ-HNCHTBHHSA-N 265.378 2.487 0 1 CEAF CN(C)CCOc1nc(N)nc2c1CCCC21CCCC1 49071161 INSPVXOTWOKRKE-UHFFFAOYSA-N 290.411 2.147 0 1 CEAF CN1C[C@H]2CC[C@@H]1[C@@H](CNC(=O)c1ccccc1)C2 195524256 OFFLIICGMAUMNR-NWANDNLSSA-N 258.365 2.147 0 1 CEAF Cc1cnc(Nc2ccc([C@H]3CNCCO3)cc2)cn1 149959253 VRMQDASIBAAZQT-CQSZACIVSA-N 270.336 2.190 0 1 CEAF O=c1c(-c2ccsc2)n[nH]c2nc3ccccc3n12 144095654 UUFLIBCXLXMTGF-UHFFFAOYSA-N 268.301 2.299 0 1 CEAF N=C1N[C@@H]2CC[C@@H](NC(=O)c3ccccc3)C[C@@H]2CS1 473132766 WGWSESJJAYIMCO-JHJVBQTASA-N 289.404 2.225 0 1 CEAF COc1cncc2nc([C@]3(N)C[C@@H]3c3ccccc3F)[nH]c12 587158963 ZGQRJAMLDLBBOL-HWPZZCPQSA-N 298.321 2.447 0 1 CEAF C[C@@H]1CNC(=O)C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587528191 XWZUYIGESDWGTQ-ADLMAVQZSA-N 299.370 2.425 0 1 CEAF COc1cc2nc(-c3cc(C=O)ccc3OC)[nH]c2cn1 587786435 GWYTYFBRRDIGAI-UHFFFAOYSA-N 283.287 2.455 0 1 CEAF N=c1cc2[nH]c(C(=O)Nc3ccccc3Cl)nc2c[nH]1 587060771 USOKJTVWDFTTSU-UHFFFAOYSA-N 287.710 2.276 0 1 CEAF Cc1ccnc2c1CCN[C@]2(CN)c1c[nH]c2ccccc12 963073549 QWPQEBUJSMEINR-GOSISDBHSA-N 292.386 2.219 0 1 CEAF Fc1cccc2c1[C@@]1(C=C[C@H]3CO[C@@H]1O3)N1CCC[C@H]1C2 963117991 ZYDZPYISPNFWME-WRFANHODSA-N 287.334 2.353 0 1 CEAF NCC1CCC([C@H](NC(=O)C2CC2)c2ccccn2)CC1 19401014 ABSWLIXOEIFQIP-ZUEPYMLJSA-N 287.407 2.414 0 1 CEAF CN(C)C(=O)c1ccc(-c2cncnc2-n2ccnc2)cc1 4239397 PQNMQNBPZGIICI-UHFFFAOYSA-N 293.330 2.031 0 1 CEAF CCS(=O)(=O)c1nnc(Cc2ccc(Cl)cc2)o1 103169899 LHWHULBAKLLOMA-UHFFFAOYSA-N 286.740 2.107 0 1 CEAF CN(C)[C@H]1C[C@H](c2c[nH]c3ccc(C(N)=O)cc32)C1 100957835 WHLKSQOCYRUNEX-PHIMTYICSA-N 257.337 2.074 0 1 CEAF N[C@H](C(=O)N1[C@@H](F)[C@H](F)[C@@H](F)[C@H]1F)C1CCCCC1 28524463 PZSXWJMZTKAVJF-NZFPMDFQSA-N 282.281 2.004 0 1 CEAF COC(=O)[C@H](C)N(c1c(C)cccc1C)[C@H](C)C(=O)OC 2356632815 HRJAGQUOMGUEBG-BETUJISGSA-N 293.363 2.233 0 1 CEAF Nc1ccccc1Oc1nn2c(N)nnc2c2ccccc12 64448918 UKXUQWUADNCSPO-UHFFFAOYSA-N 292.302 2.234 0 1 CEAF COC(=O)C1=Cc2ccc(Cl)cc2OC(=O)C1 1911574545 CDDIGSXJUAIFCA-UHFFFAOYSA-N 252.653 2.206 0 1 CEAF O=C1C[C@H](c2ccc(O)cc2)c2c(O)cc(O)cc2O1 13459638 YFBYVGLTPVOMJI-LLVKDONJSA-N 272.256 2.244 0 1 CEAF NC(=O)c1cccc2cn(Cc3ccccc3)nc12 49068758 FCHCPSCDAOGWGQ-UHFFFAOYSA-N 251.289 2.184 0 1 CEAF in-vivo Cc1ccc(C2=NN(CN3CCCC3)C(=O)CC2)cc1 49803719 MFWNPDCNTIFPEN-UHFFFAOYSA-N 271.364 2.375 0 1 CEAF CN1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3 49112478 BSDCVOMOZRWDIN-DUTNFGBUSA-N 262.397 2.022 0 1 CEAF CCS(=O)(=O)NCCCc1nc2ccc(C)c(C)c2[nH]1 586943772 KFPHQGXRBKXQCV-UHFFFAOYSA-N 295.408 2.052 0 1 CEAF O=C(NCc1nc2cnccc2[nH]1)c1cc2c(s1)CCC2 587033946 CRVQJKCBCMXBMC-UHFFFAOYSA-N 298.371 2.438 0 1 CEAF c1ccn2c3c(nc2c1)CCN[C@H]3c1n[nH]c2c1CCCC2 962987124 UPYYHJFDNZRDHY-INIZCTEOSA-N 293.374 2.171 0 1 CEAF O=C(NCc1ccccc1)C(=O)c1c(O)[nH]c2ccccc12 18037781 RZZHKHQJVSBEPQ-UHFFFAOYSA-N 294.310 2.373 0 1 CEAF CC[C@H](O)CNC(=O)c1c(-c2ccccc2F)noc1C 775168 RQDGNLUGJMQPTQ-JTQLQIEISA-N 292.310 2.290 0 1 CEAF COC(=O)c1cc2c(CN3CCCCC3)n[nH]c2s1 28564902 KMIHVDIUSIWJBR-UHFFFAOYSA-N 279.365 2.397 0 1 CEAF Cc1ncn(C23C[C@@H]4C[C@H](CC([C@@H](C)N)(C4)C2)C3)n1 101939061 JZUKYOLBGIDVEH-UKIOQYKISA-N 260.385 2.229 0 1 CEAF Cc1cc(C(=O)Nc2ccc([C@H]3CNCCO3)cc2)ccn1 117719102 VXZQQIGMIDKMCY-MRXNPFEDSA-N 297.358 2.303 0 1 CEAF CC[C@@]1(C)C(=O)NN=C1c1ccc(-n2ccnc2)cc1 29407781 YJFMNQSLQFRSJR-OAHLLOKOSA-N 268.320 2.123 0 1 CEAF CC1=C2[C@@H]3OC(=O)[C@H](C)[C@@H]3CC[C@](C)(O)[C@@H]2CC1 2356524335 ZSJFYGQONSAOAX-QEECANNPSA-N 250.338 2.435 0 1 CEAF CC(C=C[C@]1(O)C(C)=C[C@@H](O)CC1(C)C)=CC(=O)O 2356645353 MWGXQVSTMXPXIW-DOMZBBRYSA-N 266.337 2.042 0 1 CEAF CCCN1CCC(N2C(=O)C(=O)c3ccccc32)CC1 95563743 ZMHLLOSHNNKANA-UHFFFAOYSA-N 272.348 2.090 0 1 CEAF CC1=C(C(=O)OC(C)C)[C@@H](c2ccoc2)CC(=O)N1 653732486 DCVCKHASKVSDHN-LLVKDONJSA-N 263.293 2.109 0 1 CEAF Cc1c(F)cc(-c2nc3c(O)ncnc3[nH]2)cc1F 587133445 XFLGZUKFWSUUSG-UHFFFAOYSA-N 262.219 2.312 0 1 CEAF COC(=O)c1cccc2[nH]c(/C=C/C=C\C(=O)O)nc12 587969752 WDDCFJLURJKMHM-QUJXVZSASA-N 272.260 2.004 0 1 CEAF O=C(/C=C\c1nc2ccnc(O)c2[nH]1)Nc1ccccc1 587243112 AOPWQCKKOYDYND-SREVYHEPSA-N 280.287 2.315 0 1 CEAF CC[C@@H](C)n1cc(Cl)c(-c2nc3ncnc(N)c3[nH]2)n1 587079803 NUVDRZMZPGSQDG-ZCFIWIBFSA-N 291.746 2.423 0 1 CEAF Oc1nncc2nc(-c3ncoc3CCC(F)(F)F)[nH]c12 587092107 MNMSSUUUKHTXEA-UHFFFAOYSA-N 299.212 2.208 0 1 CEAF COCCCn1cnc2c(=O)oc3ccccc3c21 1857574376 VOWSEKBBBVFFMU-UHFFFAOYSA-N 258.277 2.179 0 1 CEAF Nc1nc2ncc(-c3ccc4ccccc4c3)nc2c(=O)[nH]1 13474430 YYBQRCYPUREGKL-UHFFFAOYSA-N 289.298 2.116 0 1 CEAF C[C@@H]1CC[C@@H]2CC(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]32O4 169372035 LNPWBYLLMLESHW-IDWOEQTKSA-N 252.310 2.217 0 1 CEAF NC(=O)c1ccc2[nH]nc(-c3ccc4c(c3)CCO4)c2c1 164782408 NDHIBPDWTAEUQR-UHFFFAOYSA-N 279.299 2.264 0 1 CEAF Cn1ccc(-c2cncc(-c3ccc(C(N)=O)cc3)c2)n1 1857603041 XBIZZCKEMRXBBW-UHFFFAOYSA-N 278.315 2.248 0 1 CEAF Oc1ccc2c(c1)O[C@@H](CNCc1ccncc1)CC2 4632551 CMPVSRKCPJUIRW-OAHLLOKOSA-N 270.332 2.271 0 1 CEAF S=c1[nH]c(S)nc2c1nnn2-c1ccccc1 1633569 OFHZWSGOQOHGKQ-UHFFFAOYSA-N 261.335 2.162 0 1 CEAF CC1=CS[C@@](O)(c2ccc(Cl)cc2)c2noc(=O)n21 1860855 PFZYNEDQOMUHNJ-LBPRGKRZSA-N 296.735 2.248 0 1 CEAF CCc1c(OC)cc2c(c1O)C(=O)[C@H](C)[C@H](C)[C@H]2O 2356324347 JFNNPGMHINACMO-HHURGBBESA-N 264.321 2.465 0 1 CEAF CC(=O)O[C@]1(C)C[C@H](O)[C@@]23C[C@H]1C(C)(C)[C@@H]2CC[C@]3(C)O 101670152 YBLFOVIUJANOCW-CZYSTIKZSA-N 296.407 2.266 0 1 CEAF CC(=O)NC[C@@H]1CC(c2ccc(Br)cc2)=NO1 26823396 PVEHHMPFRIYOQZ-NSHDSACASA-N 297.152 2.078 0 1 CEAF O=C1C[C@@H](N2CCCCC2)C(=O)N1c1ccccc1Cl 75284077 SBMGRXKPEXEZRT-CYBMUJFWSA-N 292.766 2.458 0 1 CEAF O=C(N[C@H]1CNC1=O)OCCCCCC1CCCCC1 219508747 OUEJYGKVQBDLTL-ZDUSSCGKSA-N 282.384 2.352 0 1 CEAF COc1ccc(C(=O)[C@@H]2CN=C3C=CC=CN3C2)cc1OC 43120580 DIYUZAYWAKMYKO-CYBMUJFWSA-N 298.342 2.300 0 1 CEAF c1c2c(cc3c1[C@H]1O[C@@H]4[C@@H](CCC5=NCC[C@@]534)O1)OCO2 95910361 LYYZHTMIOBQOQX-KCXZSRPNSA-N 285.299 2.088 0 1 CEAF biogenic,in-vitro Nc1ccc(-c2nc3cccc4c(=O)[nH]nc([nH]2)c34)cc1 299861185 KSUFOVVQDKOSJR-UHFFFAOYSA-N 277.287 2.049 0 1 CEAF Nc1ncnc2[nH]c([C@@H]3C[C@H]3c3cccc(F)c3F)nc12 587153306 YDQMETIICOMQIB-JGVFFNPUSA-N 287.273 2.484 0 1 CEAF COc1cc2c3c(c1)O[C@](C)(Cc1cnn(C)c1)[C@@H](C2)C3=O 587433211 WLXPQKSDCJDBRR-SUMWQHHRSA-N 298.342 2.178 0 1 CEAF N[C@]1(c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)CCOC1 587247639 VOHIHDRBLSBEMW-LLVKDONJSA-N 289.232 2.295 0 1 CEAF COc1cc2[nH]c(-c3cc(F)cnc3OC)nc2cn1 587175753 GVUOFBHGOFHTLA-UHFFFAOYSA-N 274.255 2.176 0 1 CEAF CO[C@](C)(CO)c1ccc(C)cc1OC(=O)C(C)C 14588705 UGEWQMGQUKUQMJ-OAHLLOKOSA-N 266.337 2.410 0 1 CEAF biogenic,in-vitro Cc1ccc2c(c1)CCN1C(=O)c3ccccc3[C@]21O 201554068 TYGRLQCEEQQXHM-QGZVFWFLSA-N 265.312 2.200 0 1 CEAF O=C(O)c1ccc([C@H](c2ccccc2)N2CCNCC2)cc1 22939708 NWKKSXLNAFXOIV-KRWDZBQOSA-N 296.370 2.379 0 1 CEAF CC[C@H](C)NC(=O)[C@@H]1CCC(=O)N1CCc1ccccc1 220330 XEVOPFSBTAEWDL-ZFWWWQNUSA-N 288.391 2.135 0 3 CEAF CC[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)Cc1ccccc1 2356412672 XNBWKBWFYQPMIN-ULQDDVLXSA-N 286.419 2.466 0 1 CEAF COc1cc2c(=O)n(-c3ccccc3)sc2c(OC)n1 26830894 AXBVNGBOYORTED-UHFFFAOYSA-N 288.328 2.464 0 1 CEAF Cc1nc2cc(-c3ccc(F)cc3)[nH]n2c(=O)c1C 103896876 ZHMXIFAQPPMWSH-UHFFFAOYSA-N 257.268 2.446 0 3 CEAF COc1ccc(-c2nc3c(N)cncc3[nH]2)c(OC)c1 26375981 BVPJMFKRXCTDMX-UHFFFAOYSA-N 270.292 2.224 0 1 CEAF Cc1ccc2nc(N3CCN4CCC3CC4)oc2c1 45389011 AJQZLGNJRZQIRM-UHFFFAOYSA-N 257.337 2.421 0 1 CEAF CO[C@@]12OC(=O)C=C1[C@H](O)C[C@H]1C(C)=C[C@H]2CC1(C)C 2356515934 GDGLLDGJRBJFRQ-NLZNIHBBSA-N 278.348 2.186 0 1 CEAF CC(C=C[C@]1(O)[C@H](C)C[C@@H](O)CC1(C)C)=CC(=O)O 2356554449 XABKJZWWYZHMSK-JMSVASOKSA-N 268.353 2.122 0 1 CEAF C[C@]12C=C[C@@H]3C[C@H](CO)CC[C@@H]3[C@]1(C)C(=O)CCO2 2356578934 KWZDAZLEQWOPGV-XYTFPVCRSA-N 264.365 2.335 0 1 CEAF O=NC=C1C=CN(CCC[n+]2ccc(C(=O)O)cc2)C=C1 199436805 JPOPZEWKVZNLBA-UHFFFAOYSA-O 286.311 2.056 0 1 CEAF Cc1ccc(/C=C2\[C@@H](O)Oc3ccccc3[C@H]2O)o1 1911579696 JIPBMTKTUJESNS-DHDOUQCBSA-N 258.273 2.416 0 1 CEAF N=C1NC(=O)/C(=C/c2ccc(-c3ccccn3)o2)S1 73196731 VGVIGORGPUWHLX-XFFZJAGNSA-N 271.301 2.480 0 1 CEAF CCOC(=O)C1=CC[C@H]2C(=O)c3cc(C)ccc3O[C@H]12 84738981 PSNHTODTESOGRL-BONVTDFDSA-N 272.300 2.448 0 1 CEAF COC(=O)c1ccc2c3c(c(C)c(C)c2c1)C(=O)NC3=O 45255435 RBSHVBBQNKVQFC-UHFFFAOYSA-N 283.283 2.127 0 1 CEAF COc1cc(/C=C/[C@H]2CC=CC(=O)N2)cc(OC)c1OC 84709855 GZODAFIGXJBHLD-ABZNLYFFSA-N 289.331 2.170 0 1 CEAF c1nc(Nc2ccc([C@@H]3CNCCO3)cn2)ncc1C1CC1 149939176 PKAADSNGDLSZED-AWEZNQCLSA-N 297.362 2.154 0 1 CEAF CC[C@H](C)NC(=O)c1nc(-c2ccccc2F)cnc1N 473097784 CDHAXXJWYHDFSC-VIFPVBQESA-N 288.326 2.393 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C[C@@H](C)N(C)C1)O2 587396263 RFNVEAKJJSXDKH-MEBBXXQBSA-N 260.337 2.005 0 1 CEAF Cc1ncsc1CCc1nc2ccc(C(N)=O)cc2[nH]1 587027733 IKMVCBMASKMYIH-UHFFFAOYSA-N 286.360 2.212 0 1 CEAF O=C(O)/C=C/C=C\c1nc2ncc(Br)cc2[nH]1 587965826 PRFZGDKQOUEHFV-HSFFGMMNSA-N 294.108 2.374 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCNCC1)O2 587402211 VVTOOOIEGMKFHE-OAHLLOKOSA-N 260.337 2.055 0 1 CEAF N=c1[nH]ccc2nc([C@H](O)c3ccccc3Cl)[nH]c12 587058852 JTKZWMYVIAZXSL-LLVKDONJSA-N 274.711 2.106 0 1 CEAF NC(=O)Nc1cccc(-c2nc3c(Cl)ncnc3[nH]2)c1 587241990 KXVZIRPSFXHFGA-UHFFFAOYSA-N 288.698 2.164 0 1 CEAF O=C1O/C(=C/c2nc3ccnc(O)c3[nH]2)c2ccccc21 586907753 WMAPNJSGOZTPGA-YRNVUSSQSA-N 279.255 2.332 0 1 CEAF Cc1ccccc1-n1cc2c(n1)CC[C@H](C(=O)O)C2 169339680 MRZJYLAKEBMFJU-NSHDSACASA-N 256.305 2.370 0 1 CEAF COC(=O)C/C=C(\C)C/C=C/C[C@H](C)[C@H](O)CC(=O)OC 14447896 HDHSARJVPZLASS-ZEWCWEGCSA-N 298.379 2.392 0 1 CEAF CCNC(=O)/C=C/c1c[nH]c2ncnc(OCC(C)C)c12 208110685 SUSVWEQZHZXFBT-AATRIKPKSA-N 288.351 2.142 0 1 CEAF Cc1cc(CC(=O)O)c(N)c(C(=O)c2ccccc2)c1 28769450 UZGMSWAOVBWDEJ-UHFFFAOYSA-N 269.300 2.435 0 1 CEAF CCCCCNC(=O)c1cccc2nn(C)c(O)c12 1915344 ODRBWPHSCUCLGF-UHFFFAOYSA-N 261.325 2.199 0 1 CEAF COC[C@@]1(O)[C@@]2(C)C[C@@H]3C=C[C@H]4CC[C@@H](O)[C@]41[C@H]3C2(C)C 2356357433 RANKACWCUPIJMQ-KJDQUFBPSA-N 292.419 2.373 0 1 CEAF O=C(CCC(=O)n1ncc2ccccc21)N1CCCCC1 6768792 LMFLXAVJSWUCDB-UHFFFAOYSA-N 285.347 2.469 0 3 CEAF Fc1cccc(COc2ccc3c(c2)CCc2nnnn2-3)c1 103220575 WKMPRSTYCHGKNL-UHFFFAOYSA-N 296.305 2.479 0 1 CEAF Nc1nc2c(-c3cc(Br)c[nH]3)nccc2[nH]1 28705344 PZVQODCOQPBJAM-UHFFFAOYSA-N 278.113 2.298 0 1 CEAF CN1CCC=C(c2nsnc2OCCCCCCN)C1 29131752 AUQMQYVVWRTWCX-UHFFFAOYSA-N 296.440 2.155 0 1 CEAF CNc1nccc2c1nnn2Cc1c(F)cccc1F 27416482 RHPNQQDWURLQKE-UHFFFAOYSA-N 275.262 2.195 0 1 CEAF COC1=C2C[C@@H](O)C(C)(C)O[C]2N(C)c2ccc(O)cc21 2356836628 ALXDCPVBUHMBJE-CYBMUJFWSA-N 290.339 2.249 0 1 CEAF O=C1C[C@@H](c2cccc(C(F)(F)F)c2)n2ncnc2N1 72178179 MEJRPCPZALTEKE-VIFPVBQESA-N 282.225 2.229 0 1 CEAF COC(=O)c1cc(=O)oc2ccc3c(c12)CCCC3 45290264 YARZRGPBDZUQEF-UHFFFAOYSA-N 258.273 2.458 0 1 CEAF CC[C@@H](C)CNc1nc(N2CCOCC2)ncc1C 82201860 LWNCHUIPHUIVDH-LLVKDONJSA-N 264.373 2.080 0 1 CEAF COCCNc1cc(-c2cc(F)ccc2OC)ncn1 82160236 GOZDEMXZBXZWOH-UHFFFAOYSA-N 277.299 2.350 0 1 CEAF CCOC(=O)c1cnc2c(ccn3cc(C)nc23)c1O 84615940 OEGQSLSQGJOMHB-UHFFFAOYSA-N 271.276 2.073 0 1 CEAF C[C@H]1Cc2cc(Br)c(F)cc2C2(COC2)N1 587833002 DKENRJZIPQUHAQ-ZETCQYMHSA-N 286.144 2.348 0 1 CEAF Cc1cc(Cc2cnc3nc(O)nc(O)c3c2)cc(C)n1 587558855 USYJAERYZQZWED-UHFFFAOYSA-N 282.303 2.039 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(CCC(=O)O)[C@@H](C2)C3=O 587447110 LLOMOUQPWQQZFP-BONVTDFDSA-N 276.288 2.066 0 1 CEAF COc1nccc2[nH]c(-c3ccc(NC(N)=O)cc3)nc12 587243773 QGGKKYATNQZEDX-UHFFFAOYSA-N 283.291 2.124 0 1 CEAF Cc1nn(C(C)C)c(C)c1-c1ccc2c(O)nc(O)nc2n1 587557298 IGNHAHJKQBBSRK-UHFFFAOYSA-N 299.334 2.497 0 1 CEAF CN(C)S(=O)(=O)c1cccc2nc(C3CCC3)[nH]c12 586884974 STTPNPPHPUDYOJ-UHFFFAOYSA-N 279.365 2.081 0 1 CEAF COc1c(F)ccc(F)c1-c1nc2cnnc(O)c2[nH]1 587133422 WGMAKIUAARGQFQ-UHFFFAOYSA-N 278.218 2.012 0 1 CEAF CC[C@]1(C)C[C@@H]1c1nc2ccc(S(N)(=O)=O)cc2[nH]1 586887333 GBWBKGIOTIQCKG-NOZJJQNGSA-N 279.365 2.114 0 1 CEAF COc1nccc2nc([C@@H](N)c3ccsc3)[nH]c12 587026297 KVUPDIZIUSICEY-VIFPVBQESA-N 260.322 2.076 0 1 CEAF Cc1ccc([C@@H](C)[C@@H](O)c2nc3c(N)ncnc3[nH]2)cc1 586888466 KKPUYUGVZGYOMY-BXKDBHETSA-N 283.335 2.081 0 1 CEAF COc1cc(C(C)=O)cc2c1OCCN(C(=O)C1CC1)C2 1772648197 VFWWSKKVVBQWHR-UHFFFAOYSA-N 289.331 2.029 0 1 CEAF CN1[C@H]2CC[C@@H]1CC(OC(=O)c1[nH]nc3ccccc13)C2 13650237 TZQHPFGCMTUONI-FOSCPWQOSA-N 285.347 2.345 0 1 CEAF O=c1oc2ccccc2c(=O)n1-c1ccc(F)cc1F 205742390 WXZHPJQYAWSWCC-UHFFFAOYSA-N 275.210 2.222 0 1 CEAF C[C@H]1CCCC=C[C@@H]2CC(=O)C[C@H]2[C@H](O)C=CC(=O)O1 253670642 IKUWMGOXYQGWPC-CTHBEMJXSA-N 278.348 2.171 0 1 CEAF Cn1c(N)c(-c2nc3cccnc3n2C)sc1=S 353142 BXDRLDUWGRACHD-UHFFFAOYSA-N 277.378 2.347 0 3 CEAF COC(=O)N1CCC2(CCN(C(=O)NC(C)C)CC2)CC1 4238130 DFIVKYIIJATGBG-UHFFFAOYSA-N 297.399 2.049 0 1 CEAF C[C@@H]1C=C[C@H]2[C@@H]3[C@H]1CC[C@@](C)(O)O[C@@H]3OC(=O)[C@@H]2C 6030609 ZHHCFKHSMKRNCX-JNCLOQOWSA-N 266.337 2.079 0 1 CEAF world O=C(c1[nH]nc2c1COc1ccccc1-2)N1CCCC1 9728644 NZRAHJBIECNCGM-UHFFFAOYSA-N 269.304 2.205 0 1 CEAF CC(C)CSc1cccnc1OS(C)(=O)=O 103181577 AVWKUOUZVQMAOP-UHFFFAOYSA-N 261.368 2.168 0 1 CEAF Nc1nc2ccc(O)nc2n1-c1cccc2c1CCC2 118270199 KEQMCILBGDDOQD-UHFFFAOYSA-N 266.304 2.197 0 1 CEAF COc1ccccc1C(=O)O[C@@H]1C[C@H]2CCC[C@@H]1N2 26573591 JMIQDCYPPMQGKE-SCDSUCTJSA-N 261.321 2.135 0 1 CEAF C[C@H](c1cc2ccccc2s1)N(O)C(=O)NCC(=O)O 29566822 FPEHSHNWNLNUKL-MRVPVSSYSA-N 294.332 2.448 0 1 CEAF CC(=CC=C[C@@H](O)CC=C[C@H]1CC(C)=CC(=O)O1)CO 2356520342 KBBRBALEDSNXLG-CABCVRRESA-N 278.348 2.050 0 1 CEAF CNc1ncnc2c1ncn2Cc1ccc(F)cc1 25966684 XPSJDIKICWAABL-UHFFFAOYSA-N 257.272 2.055 0 1 CEAF NC(=O)/C=C1\C(=O)N(CC2CCCC2)c2c(F)cccc21 49035600 UNUCSCOAXFLFMO-WQLSENKSSA-N 288.322 2.231 0 1 CEAF CCN(CC)CN1C(=O)C(=O)c2c(Cl)cccc21 45388979 WMNRJMXQVUQNAM-UHFFFAOYSA-N 266.728 2.169 0 1 CEAF Nc1cc2n[nH]c(=O)n2c2cc(-c3ccco3)ccc12 84603703 XKURAGPVCCMCPB-UHFFFAOYSA-N 266.260 2.018 0 1 CEAF CN(C)C(=O)OCC[C@@H](c1ccccc1)N(C)C 40919033 ADOOJVSLMGFMTK-ZDUSSCGKSA-N 250.342 2.378 0 1 CEAF COc1ccc(CN2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@@H]3C2=O)cc1 141627728 MYKSRFWCOVNBSY-UXOAXIEHSA-N 283.327 2.002 0 1 CEAF O=c1c(-c2nnn[nH]2)c[nH]c2c(Cl)cc(Cl)cc12 95149266 YWRMYTQQLPONTP-UHFFFAOYSA-N 282.090 2.015 0 1 CEAF CCO/C(O)=C1/C(C)=NC(=S)N[C@H]1c1cccnc1 617970078 JZURSCSCNWYVMG-NIANNCQZSA-N 277.349 2.278 0 1 CEAF CN1[C@H]2C[C@H]3C(=O)OC[C@H]3[C@@H]1Cc1c2n(C)c2ccccc12 299824095 KPCQTOKITJYXQO-VDERGJSUSA-N 296.370 2.269 0 1 CEAF COc1ccc(CCCc2nc3ncc[nH]c-3n2)c(OC)c1 587929468 UUHZIKLNEYOYAJ-UHFFFAOYSA-N 298.346 2.497 0 1 CEAF O=C(O)/C=C/C=C/c1nc2nccc(Br)c2[nH]1 587964644 APBMJRRJTHKVET-ZPUQHVIOSA-N 294.108 2.374 0 1 CEAF CNC(=O)[C@H]1C[C@H]1c1nc2cc(Cl)cc(C)c2[nH]1 587235373 OEPRDXWKERQAJN-BDAKNGLRSA-N 263.728 2.374 0 1 CEAF CC1(C)OC(=O)C[C@@H]1c1nc2cc(Cl)ncc2[nH]1 586906407 MDAHNTSNXWGXMQ-ZCFIWIBFSA-N 265.700 2.420 0 1 CEAF COc1cc2c3c(c1)O[C@@]1(CC[C@@H](C)C1=O)[C@@H](C2)C3=O 587447214 NSYFNLWUTXBJKF-OGOZKOCGSA-N 272.300 2.180 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)([C@@H](N)C(C)C)[C@@H](C2)C3=O 587427559 DPGWDMRCFZWVFR-KNXALSJPSA-N 275.348 2.185 0 1 CEAF CC1=NC(=O)N[C@H](c2ccco2)[C@@H]1C(=O)OC(C)C 169689840 PQFFNUHWMJQJKV-GHMZBOCLSA-N 264.281 2.073 0 1 CEAF Nc1nc(N)c(CCCCc2ccccc2)c(C=O)n1 1750411 ZYSUCKDURHLPJA-UHFFFAOYSA-N 270.336 2.019 0 1 CEAF C[C@H](O)CN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2C 100796839 PNVHOXOJDAMHJP-SONRMIBWSA-N 275.392 2.297 0 1 CEAF CC(C)N(Cc1[nH]nc2c1CCCC2)Cc1nccn1C 20819218 JIBYWZNDIGBQKH-UHFFFAOYSA-N 287.411 2.433 0 1 CEAF O=C1Cc2ccccc2N1C1C[C@@H]2CCC[C@@H](C1)N2 101376177 NUMWYRZZZMFSFJ-STQMWFEESA-N 256.349 2.249 0 1 CEAF C[C@H](O)CC[C@H](C)C=C1CN2CCC[C@H]2[C@](C)(O)C1 2356434235 JKLNTQRRLOXRDE-DARAHFNDSA-N 267.413 2.329 0 1 CEAF CC(C)(O)[C@@H](O)Cc1c2ccoc2cc2oc(=O)ccc12 2356603730 MWEVYJRFLDKUCW-AWEZNQCLSA-N 288.299 2.214 0 1 CEAF Cn1nc(-c2ccccc2)cc1[C@@H]1CN2CC[C@H]1C[C@@H]2CO 2356834851 KFEOQDKWOCCOJH-ARFHVFGLSA-N 297.402 2.257 0 1 CEAF CC1=C2[C@@H](O)[C@]3(C)[C@H](C)CCC[C@@H]3C[C@H]2OC1=O 85848327 YDCNBSJHGGIZNP-XMWARYMYSA-N 250.338 2.435 0 1 CEAF in-man NC(=O)Nc1cc(CCc2ccccc2F)ccn1 141256266 VSSKWKPOZYFECO-UHFFFAOYSA-N 259.284 2.497 0 1 CEAF C[C@H]1C[C@@H](O)N(C)[C@@H]2Cc3c[nH]c4cccc(c34)[C@@H]12 238748296 WUCSKQVTCIIZIS-PSQHIMEXSA-N 256.349 2.466 0 1 CEAF COc1cc(C)ccc1-c1nc2cnnc(O)c2[nH]1 587924904 GXAXNSXXLLKXKB-UHFFFAOYSA-N 256.265 2.043 0 1 CEAF CN(C)c1ccc(-c2nc3cc(CO)ccc3[nH]2)nc1 587194776 OCEIINOCTFPZJI-UHFFFAOYSA-N 268.320 2.183 0 1 CEAF COc1cc2c3c(c1)O[C@H](c1ccnc(O)c1)[C@@H](C2)C3=O 587436465 RNYGGQSXOZXFQV-MEDUHNTESA-N 283.283 2.285 0 1 CEAF O[C@H](c1nc2c(Cl)ccnc2[nH]1)C1CCOCC1 586912626 FEMOOXRNOLKFBZ-JTQLQIEISA-N 267.716 2.071 0 1 CEAF CN(C)c1ccc(-c2nc3cc(O)ccc3[nH]2)nc1 587194565 JWNKDEJLJVAIMM-UHFFFAOYSA-N 254.293 2.397 0 1 CEAF CN(C)S(=O)(=O)c1cccc2nc(C3=CCCC3)[nH]c12 586883911 NAEUQSQGSVHGOX-UHFFFAOYSA-N 291.376 2.381 0 1 CEAF Cn1cc(-c2nc3cc(=N)[nH]cc3[nH]2)c(C(F)(F)F)c1 587115741 ZROKRKPOQPQKFO-UHFFFAOYSA-N 281.241 2.395 0 1 CEAF Nc1cc(-c2nc3c(N)ncnc3[nH]2)c2ccccc2c1 587251819 NDCWLZWFIBDLRW-UHFFFAOYSA-N 276.303 2.338 0 1 CEAF O=C1c2ccoc2CC[C@H]1Cc1nc2ccnc(O)c2[nH]1 586907094 KDCWPQOIGGQUCB-QMMMGPOBSA-N 283.287 2.244 0 1 CEAF CN(C)C(=O)Cc1nc2ccc(C(C)(C)C)cc2[nH]1 587197067 HTISEXQUMWEFCP-UHFFFAOYSA-N 259.353 2.491 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@@H]3OCCC[C@H]31)O2 587406337 BLOQEVXNAIDQQL-DIOULYMOSA-N 273.332 2.480 0 1 CEAF NC(=O)c1cccc2nc(/C=C\c3ccc(N)cc3)[nH]c12 587251281 AYIRYKJXKXFCLO-TWGQIWQCSA-N 278.315 2.414 0 1 CEAF Cc1ccc2c(c1)Cc1cc3c(O)nc(O)nc3nc1-2 587561810 LZTXQHKCMAPRED-UHFFFAOYSA-N 265.272 2.316 0 1 CEAF Cc1ccc(/C=C(\CCP(=O)(O)O)C(=O)O)cc1 1772647221 QQYYFEGKSOYMKY-DHZHZOJOSA-N 270.221 2.031 0 1 CEAF COC(=O)c1ccc(-c2ccc(CN(C)CCN)o2)cc1 1772639478 HMRBNSTUZZNLGJ-UHFFFAOYSA-N 288.347 2.124 0 1 CEAF C[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(c34)[C@@H]2[C@@H]1O 15219701 JUXRVSRUBIFVKE-DOXNRDAMSA-N 256.349 2.119 0 1 CEAF endogenous,in-man COc1ccc2oc(=O)c(-c3ccc(OC)nn3)cc2c1 1857755861 UENDJNMIDQUDHG-UHFFFAOYSA-N 284.271 2.267 0 1 CEAF c1ccc2c(c1)sc1c(N3CCNCC3)ncnc12 2548685 JOFBZGHZPWRQTF-UHFFFAOYSA-N 270.361 2.254 0 1 CEAF Cc1cccc2c1C(=O)N(c1ccc(C(=N)N)cc1)C2=O 58626850 KDWKLFURLBISCV-UHFFFAOYSA-N 279.299 2.080 0 1 CEAF in-vitro COc1cc(O)c2c(c1)O[C@@H](c1ccccc1)[C@@H](O)C2=O 100076790 QPOCKDYYXFOBCM-HOTGVXAUSA-N 286.283 2.078 0 1 CEAF biogenic,in-vitro CCC(C)(C)/N=c1/c(-c2cccc(OC)c2)c(O)c1=O 101377488 WXZQJSZCLDVFIK-LGMDPLHJSA-N 273.332 2.393 0 1 CEAF COC(=O)[C@@H]1C=C2c3cccc4c3[C@@H](CN4)C[C@H]2N(C)C1 29322122 QHPIQBQUPWPAGX-UEKVPHQBSA-N 284.359 2.086 0 1 CEAF CC(C)C/C=C1/C[C@H]([C@H](CO)OC(=O)CC(C)C)OC1=O 26956374 VFZQJDFQMKCYGG-QQKWEAIHSA-N 298.379 2.225 0 1 CEAF CCCC=CC=C[C@H](CCC(=O)OC)[C@@H](CO)C(=O)O 2356710717 PVHUKALHRBPQNM-CHWSQXEVSA-N 284.352 2.161 0 1 CEAF CC(C)CNC(=O)Nc1ccnc(-c2ccncc2)n1 27978996 NCYXRZVDUWADJS-UHFFFAOYSA-N 271.324 2.316 0 1 CEAF CN1C[C@@H](Cc2c[nH]c3c(Cl)cccc23)NC1=O 28528354 CHSFBNMNOPAVPU-SECBINFHSA-N 263.728 2.387 0 1 CEAF COc1ccc(CC[C@H]2CCCN(CC(=O)O)C2)cc1 71422408 ZXKJUCCQJXKGGD-CQSZACIVSA-N 277.364 2.424 0 1 CEAF NC(=S)N1N=C(c2ccc[nH]2)C[C@@H]1c1cccs1 49036975 GVFLIUBSFBEKCJ-SNVBAGLBSA-N 276.390 2.471 0 1 CEAF CO[C@@H](OCc1ccc(C=O)o1)c1ccc(CO)o1 40974758 YBTBVCHEXZQVGN-ZDUSSCGKSA-N 266.249 2.039 0 1 CEAF Cc1cnc(N2CCOCC2)nc1NC1CCCCC1 82201877 SFIXZQMZBQHLRC-UHFFFAOYSA-N 276.384 2.366 0 1 CEAF COc1ccc(C(=O)Nc2c(C)cccc2C(N)=O)cc1 146066681 MJDKTMMPWWWEQH-UHFFFAOYSA-N 284.315 2.355 0 1 CEAF CCC(=O)N1CCc2cc(-c3coc(N)n3)ccc21 95755329 MPOYQKBMQWKXMQ-UHFFFAOYSA-N 257.293 2.223 0 1 CEAF CCNC(=O)/N=c1/[nH]c2ccc(-c3ccncc3)cc2[nH]1 95601894 YKDVOSGRSQHNCT-UHFFFAOYSA-N 281.319 2.188 0 1 CEAF CCOC(=O)C1=C(C)NC(=O)C[C@@H]1c1ccsc1 653726533 HBMCHAKKSHYVGL-SNVBAGLBSA-N 265.334 2.189 0 1 CEAF C[C@@H]1CC(=O)N([C@H](C)C(=O)Nc2ccc(Cl)cc2)C1=O 653840715 QINQOHPGHWZRSF-RKDXNWHRSA-N 294.738 2.062 0 1 CEAF CC(C)[C@H](N)c1nc2ccc(CN3CCOCC3)cc2[nH]1 587258430 BYJVGGJDGWACHU-HNNXBMFYSA-N 288.395 2.051 0 1 CEAF Clc1c[nH]c2nc(-c3cnc(Cl)nc3)nc-2n1 587085758 GFIKFWWROZTKGD-UHFFFAOYSA-N 267.079 2.068 0 1 CEAF Nc1ncccc1Cc1nc2cc3c(cc2[nH]1)OCCCO3 587253289 GEHYMNJJTDMLJX-UHFFFAOYSA-N 296.330 2.292 0 1 CEAF N=c1nc(O)c2nc(C=C3C4CC5CC(C4)CC3C5)[nH]c2[nH]1 587967245 MVTWCTOBOORQAK-UHFFFAOYSA-N 297.362 2.311 0 1 CEAF O=C(O)C[C@H](O)Cc1nc2cc3ccccc3cc2[nH]1 586893200 WPYJPQRWSANOCF-LLVKDONJSA-N 270.288 2.094 0 1 CEAF CCCOc1cc2c(cc1OC)C[C@H]1COC(=O)N1C2 1772587882 AVBYCZUQRTXRTE-LBPRGKRZSA-N 277.320 2.361 0 1 CEAF CCc1ccc(C(=O)C[C@@H](SCC(=O)O)C(=O)O)cc1 28477066 LTOWWITULGXOQQ-GFCCVEGCSA-N 296.344 2.093 0 1 CEAF O[C@@H](c1ccccc1)[C@@H](c1ccccc1)N1CCNCC1 39239009 UTRKQWAYSWPSIE-MSOLQXFVSA-N 282.387 2.367 0 1 CEAF CCc1c(C)[nH]c2c1C(=O)[C@H](CCN1CCOCC1)CC2 27655849 IRFDYMHWMBALRS-ZDUSSCGKSA-N 290.407 2.353 0 1 CEAF C[C@H]1c2c(oc3cccc(O)c3c2=O)C[C@@H](C)[C@H]1O 2356539763 ZKZJGALMTQUKFG-CYVIZDSUSA-N 260.289 2.155 0 1 CEAF COc1cc2c(c(O)c1C1=CCC(=O)C1)[C@H]1C=CO[C@@H]1O2 2356623631 ZDIWULAYLCBDON-QLJPJBMISA-N 286.283 2.493 0 1 CEAF CCC[C@@H]1C[C@@H]2OC(=O)c3c(cc(O)c(OC)c3O)[C@H]2O1 2356659967 ZXWQOPCWRZRWHP-LIEFSGRHSA-N 294.303 2.276 0 1 CEAF CC[C@H](C)[C@@H]1NC(=O)C2=Cc3ccc(O)cc3N(C)[C@H]21 2356859737 TYBVEXXVDILWCB-ULKVUYOBSA-N 272.348 2.139 0 1 CEAF Cc1ccc(NC(=O)N[C@@H]2CCN(C(=O)C3CC3)C2)cc1 64554315 DIYKYMHNDVVBMS-CQSZACIVSA-N 287.363 2.127 0 1 CEAF CN1[C@@H]2Cc3c(n(C)c4ccccc34)[C@H]1CC=C2CO 36387621 XSQRBYUXHZZIER-HZPDHXFCSA-N 268.360 2.398 0 1 CEAF c1ccc(CCN[C@]23O[C@@H]4[C@H]5[C@@H]2[C@H]2C[C@@H]5[C@@H]5[C@@H]2[C@@H]3[C@H]45)cc1 195010499 BYVQTJXYHQZWAC-VPHKNSERSA-N 279.383 2.302 0 1 CEAF C[C@@]12Cc3cc4c(O)nc(O)nc4nc3C=C1CCCC2=O 587562408 ZMYIKLPWHHKIFO-MRXNPFEDSA-N 297.314 2.135 0 1 CEAF N=c1cc2nc(C[C@@H]3OCCc4ccsc43)[nH]c2c[nH]1 587034481 GOUVWVDXNFDZTL-NSHDSACASA-N 286.360 2.288 0 1 CEAF Cc1c(Br)cnc2[nH]c([C@H](N)C3CC3)nc12 587255887 SOBFGCHLPVBJIR-MRVPVSSYSA-N 281.157 2.439 0 1 CEAF O[C@@H](c1nc2ccnc(Cl)c2[nH]1)C1CCOCC1 586913107 IHHVWVALSDUSDA-SNVBAGLBSA-N 267.716 2.071 0 1 CEAF COc1cc2c3c(c1)O[C@@](C)(c1cncn1C)[C@@H](C2)C3=O 587430395 HLRLEOJGWDDJOA-MEDUHNTESA-N 284.315 2.092 0 1 CEAF Cc1cnc(Nc2ccc(F)c(F)c2)nc1NCCO 1772624800 SBXYTKUVAUKBMY-UHFFFAOYSA-N 280.278 2.211 0 1 CEAF COc1ccccc1-c1cc(=O)cc(N2CCOCC2)o1 13538730 ZDNMYLJFYAXNHH-UHFFFAOYSA-N 287.315 2.152 0 1 CEAF in-vivo Clc1ccc(-c2noc(N3CCOCC3)n2)cc1 13683794 PXXVSMOVEYZCDU-UHFFFAOYSA-N 265.700 2.227 0 1 CEAF CCCCc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1 1746074 XIKQUZTWHPFJKG-UHFFFAOYSA-N 259.309 2.149 0 1 CEAF CS[C@H]1C(=O)n2c(cc3ccccc32)C(=O)N1C 2356441150 HQMUBDUTWWNNQO-ZDUSSCGKSA-N 260.318 2.056 0 1 CEAF CC(C)NC(=O)c1nnc(Cc2cccc(Cl)c2)o1 6822362 YUAQIBVKWKBOON-UHFFFAOYSA-N 279.727 2.452 0 1 CEAF C[C@]12CC3CC(C(=O)Nc4nnn[nH]4)(C1)C[C@](C)(C3)C2 100476699 GOFLHXNKRADRJU-ZFGZOAHFSA-N 275.356 2.135 0 1 CEAF NCCN1C(=O)S[C@@H](CCCc2ccccc2)C1=O 58633059 KYZSHIGUEDWRKO-LBPRGKRZSA-N 278.377 2.032 0 1 CEAF CN1[C@H]2Cc3c(n(C)c4ccccc34)[C@H]1CC=C2CO 102855873 XSQRBYUXHZZIER-CVEARBPZSA-N 268.360 2.398 0 3 CEAF CCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC 26575773 DPPNGOPRSYWMKT-UHFFFAOYSA-N 276.340 2.368 0 1 CEAF COc1cc2nc(O)nc(C(F)(F)F)c2cc1OC 29217899 UOSOAWXVOPTSMQ-UHFFFAOYSA-N 274.198 2.371 0 1 CEAF CCOC(=O)[C@@H](C=C1CCOC1=O)CC=C(C)C 2356476474 JUPGIOWHUSVEEB-LLVKDONJSA-N 252.310 2.395 0 1 CEAF COC(=O)C=Cc1ccc(OCC[C@@H](C)CO)cc1 2356577731 NVSFJPDUDSYLAJ-GFCCVEGCSA-N 264.321 2.270 0 1 CEAF C[C@H](CN1CCc2c(c(=O)oc3ccccc23)C1)N(C)C 27757090 NMWHCTHSUBOKAC-GFCCVEGCSA-N 286.375 2.101 0 1 CEAF C[C@]1(C(=O)O)C[C@@H]2C=C(CO)[C@@H]3CC[C@]3(C)[C@@H]2C1 2356827211 HOGVSEXZFBBVKH-OEOBOFROSA-N 250.338 2.452 0 1 CEAF NC/C=C(/F)COc1ccc(C(=O)N2CCCC2)cc1 84758163 XLVKCYQLOWJBHS-NTUHNPAUSA-N 278.327 2.114 0 1 CEAF O=C(O)c1cn(CCc2cccc(Cl)c2)cc(O)c1=O 144153163 YLYZIIAPDTVEKB-UHFFFAOYSA-N 293.706 2.148 0 1 CEAF CCn1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1 587430424 FIXOFUYXPYVRBT-WBMJQRKESA-N 284.315 2.400 0 1 CEAF CCOCc1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)o1 586902213 CNSHGARQCUANJS-UHFFFAOYSA-N 285.303 2.458 0 1 CEAF CNC(=O)[C@@H]1C[C@@H]1c1nc2cc(Cl)nc(Cl)c2[nH]1 587235140 MBCHIMZYRPZTES-CRCLSJGQSA-N 285.134 2.114 0 1 CEAF O=C1C[C@@H](CNC(=O)C2CC2)Oc2c1ccc1c2CCCC1 587511587 LUEPVODUOZUKTO-ZDUSSCGKSA-N 299.370 2.425 0 1 CEAF C[C@H](O)Cc1nc2c(Br)cnc(Cl)c2[nH]1 586893779 ZQTWEQDFPSEQND-BYPYZUCNSA-N 290.548 2.297 0 1 CEAF CCOC(=O)CC[C@]1(C)CC(=O)c2cc(O)ccc2O1 143507106 DMYZQKXWRFICJI-OAHLLOKOSA-N 278.304 2.459 0 1 CEAF COc1ccccc1/C=C/c1ccc2nc(N)nc(N)c2n1 1772648790 QSIRIZNSBIJRBD-VOTSOKGWSA-N 293.330 2.368 0 1 CEAF CCCCn1ncc2c1nc(N)n1nc(-c3ccco3)nc21 12405946 YHJRRZYBKBAVDT-UHFFFAOYSA-N 297.322 2.116 0 1 CEAF CCCCc1c[nH]c([C@@H]2Cc3ccccc3N2C(=O)CN)n1 13588033 WKYWQLLWOORZJL-HNNXBMFYSA-N 298.390 2.341 0 1 CEAF CC1(C)CCC[C@@]23[C@@H](O)O[C@H]4OCC(=CC[C@@H]12)[C@H]43 207221573 LPSWGKHKBFIVLU-IHWVXMPCSA-N 250.338 2.450 0 1 CEAF CN1CC=C(c2c[nH]c3ccc(S(C)(=O)=O)cc23)CC1 13731897 RFUBUCQFRGUIHS-UHFFFAOYSA-N 290.388 2.290 0 1 CEAF O=Cc1ccc([C@H](C[N@]2C[C@@H]2O)C2CCCC2)cc1 2356370639 SHVDGRBXXNQBTE-IXDOHACOSA-N 259.349 2.407 0 1 CEAF CC(C)[C@@H](N)C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl 58582135 WXRZSOWZRRRJSB-GFCCVEGCSA-N 293.754 2.103 0 1 CEAF Cc1[nH]n(-c2ccccc2)c2nc(C(F)(F)F)nc(=O)c1-2 103673002 IISMFQBHOZAWRP-UHFFFAOYSA-N 294.236 2.388 0 3 CEAF Cc1cnc(-c2cc(O)ccc2O)c2c1[C@H](O)CC2 2356728958 YQOMGYYSWFJSPK-CYBMUJFWSA-N 257.289 2.448 0 1 CEAF CCO[C@@]1(OC)C(OC)=Cc2ccnc3ccnc1c23 2356795390 LYRIXASXHXHRSN-HNNXBMFYSA-N 272.304 2.466 0 1 CEAF Cc1ccccc1-c1nnc(NC(=N)N(C)C)s1 28006918 KGFIQQYZVDNWCM-UHFFFAOYSA-N 261.354 2.422 0 1 CEAF Cc1nn2c(O)cc([C@H]3CCCNCC3)nc2c1Cl 23128665 PVASIMBZGORMPC-VIFPVBQESA-N 280.759 2.254 0 1 CEAF COc1ccc(F)cc1C[C@@H]1CC[C@H](CCN)O1 40845254 PJDWTDSVCNJUGD-OLZOCXBDSA-N 253.317 2.273 0 1 CEAF CCOC(=O)c1cc(C(=O)c2cc(Cl)ccc2N)n[nH]1 40845675 VULQCACRHUTWTL-UHFFFAOYSA-N 293.710 2.053 0 1 CEAF CC[C@@H]1C/C=C\C[C@@H](C(C)C)NC(=O)CCC(=O)N1 95662645 HNURNWBFEWEPFZ-QLQVPFRHSA-N 266.385 2.152 0 1 CEAF COC(=O)C(C)(C)[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444396 SVRXSXZDHAMJFG-QMTHXVAHSA-N 290.315 2.010 0 1 CEAF COc1ccccc1-c1nc2nc(O)nc(O)c2cc1C 587559245 GSGRWLNNTJBOHV-UHFFFAOYSA-N 283.287 2.420 0 1 CEAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)OC[C@H]1C 587481273 BDJPTQICVDUXRB-ABKXIKBNSA-N 290.315 2.242 0 1 CEAF COc1cccc([C@@H](C)Cc2nc3c(N)ncnc3[nH]2)c1 587932805 VVQIBJUQUHLNPK-VIFPVBQESA-N 283.335 2.290 0 1 CEAF O=C(O)C1=CC(=C2CC2)Nc2cc(C(F)(F)F)nn21 957627728 GVRJDVGTONIDHR-UHFFFAOYSA-N 271.198 2.301 0 1 CEAF CNCCN1CCC(OCc2ccc(F)cc2)CC1 1772585465 MBBYYSNFGWIUIY-UHFFFAOYSA-N 266.360 2.026 0 1 CEAF c1cnc2c(c1)-n1cccc1[C@@]1(CCSC1)NN2 13222882 RKGLORGXPXVVIZ-ZDUSSCGKSA-N 258.350 2.135 0 1 CEAF Nc1nccc(-c2nccc3c4ccccc4n(O)c23)n1 13365918 CUDZAZQWOSIPTN-UHFFFAOYSA-N 277.287 2.466 0 1 CEAF biogenic,in-vitro CC1=C(C(=O)O)[C@@]2(C)CCC[C@](C)(C(=O)O)[C@@H]2C[C@H]1O 205251391 CEIDCYCXCMFPMO-RPVFDAQASA-N 282.336 2.049 0 1 CEAF c1ccc(Cc2ccnc3c2CC[C@@H]2CNCCN32)cc1 1857640353 BCRYOGOFXLRJPN-MRXNPFEDSA-N 279.387 2.397 0 1 CEAF O=c1c(-c2nc3ccccc3[nH]2)c(O)[nH]c2ncccc12 3007 QRYNTGJRIPZSPM-UHFFFAOYSA-N 278.271 2.172 0 1 CEAF Cc1cc(C)n(-c2cccc(Cl)c2)c(=O)c1C(N)=O 93030 NLPHWONFLVGKOI-UHFFFAOYSA-N 276.723 2.207 0 1 CEAF COC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@@H]1c1ccc(F)cc1)N2 100656787 HQXXRDHSJOKBAP-CRWXNKLISA-N 263.312 2.223 0 1 CEAF COc1ccc2[nH]cc([C@@H](CN)C(=O)OC(C)C)c2c1 27769290 QDJFBGGPDVCELG-GFCCVEGCSA-N 276.336 2.170 0 1 CEAF COc1cc2[nH]c(=S)[nH]c(=O)c2cc1-c1cnco1 28332665 AYCWECRDGDJKFH-UHFFFAOYSA-N 275.289 2.249 0 1 CEAF C[C@@H]1OC(=O)c2c(ccc(C=CC(=O)O)c2O)[C@H]1C 2356450531 XSYRDVCSKQJINC-YUMQZZPRSA-N 262.261 2.152 0 1 CEAF CC1(C)[C@H]2CC[C@@H]3COC(=O)[C@H]3[C@@]2(C)CC[C@H]1O 2356728965 YTPPVTGAFMNBMU-CYRTVHNOSA-N 252.354 2.373 0 1 CEAF CO[C@]12C[C@]3(O)CC[C@H](C)[C@@]3(C)CC1=C(C)C(=O)O2 2356732332 NQLUUFIBZLDJEF-MOZUYYIMSA-N 266.337 2.164 0 1 CEAF COc1oc([C@H](O)CCC[C@H](C)[C@H](C)O)c(C)c(=O)c1C 2356798620 SRYIOTZRFBVKOX-TVYUQYBPSA-N 298.379 2.486 0 1 CEAF COC1=C2C[C@H](C(C)(C)O)O[C@H]2N(C)c2c(O)cccc21 2356869500 XMZVHOUPMBHAEW-IUODEOHRSA-N 291.347 2.085 0 1 CEAF CCOP(=O)(CC(=O)Nc1ccccn1)OCC 66097335 DQAWKJBIMXHEOU-UHFFFAOYSA-N 272.241 2.286 0 1 CEAF COC(=O)[C@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc(F)c(F)c1)N2 36271582 KULAZXNGMPXIEL-XYHOJCAOSA-N 281.302 2.362 0 1 CEAF Cc1cccc(O[C@H]2COCCN(C3CCC3)C2)n1 77265570 UQXOJIVAZFUTTE-CQSZACIVSA-N 262.353 2.022 0 1 CEAF COC(=O)N1C=CC(=O)N(C(=O)C(C)(C)C)[C@@H]1C(C)(C)C 82047658 OMCRBVCBODBBDU-LLVKDONJSA-N 296.367 2.356 0 1 CEAF CC1(C)NC(=N)NC(=N)[C@@H]1c1ccc(Cl)cc1 45210926 ASVVQWHFKGKOHL-VIFPVBQESA-N 250.733 2.307 0 1 CEAF CC1=C2[C@@H](O)[C@]3(C)[C@@H](C)CCC[C@@H]3C[C@H]2OC1=O 85848330 YDCNBSJHGGIZNP-ZVNHADLESA-N 250.338 2.435 0 1 CEAF in-man Nc1nc(N)c2c(ccc3c2ccn3CCCF)n1 45189997 KPTGOGMJPPKQNZ-UHFFFAOYSA-N 259.288 2.109 0 1 CEAF CC(C)(O)[C@H]1CC[C@]2(C)C(=O)CC[C@](C)(O)[C@H]2C1 85757544 CBXYYOCAFFFQQW-GVARAGBVSA-N 254.370 2.294 0 1 CEAF COc1ccc([C@@H]2C[C@@H]2NC2CCC(N)CC2)cc1 149639709 RETHRNCONJQITP-BGHVQYPCSA-N 260.381 2.411 0 1 CEAF Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1ccccn1 261133930 LRCLRGIZOPYSEV-AWEZNQCLSA-N 284.315 2.336 0 1 CEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ncc[nH]1)O2 587395381 BYFRCAMNSHOMAR-AWEZNQCLSA-N 257.293 2.181 0 1 CEAF COc1cc2c3c(c1)O[C@H](c1ncc(C)n1C)[C@@H](C2)C3=O 587429723 CNVZEEASYPMXGZ-NHYWBVRUSA-N 284.315 2.226 0 1 CEAF CCN(CC)C(=O)[C@]1(c2ccc(Cl)cc2)C[C@@H]1CN 5649649 NBBIANDDBKBHLU-DOMZBBRYSA-N 280.799 2.425 0 1 CEAF Cc1coc2c1[C@](C)(O)c1c(ccc(O)c1C)C2=O 13299956 XLAUWJFFOSTBKR-HNNXBMFYSA-N 258.273 2.402 0 1 CEAF CC[C@@H](C)OC(=O)[C@H](Cc1ccccc1)NC(C)=O 169334356 ZDVMPCFPOZDRQL-RISCZKNCSA-N 263.337 2.076 0 1 CEAF O=C(O)Cc1ccc2c(c1)C(=O)c1sccc1CO2 27209225 RWQMNIYXUUOSEB-UHFFFAOYSA-N 274.297 2.499 0 1 CEAF C[C@@H]1C[C@@H]2OC(=O)C3=CCC[C@]4(OC(=O)C[C@@]14C)[C@@]32C 2356457864 AQZDDSPBDJXPNE-PNBWRZCUSA-N 276.332 2.370 0 1 CEAF NC(=O)CCNC(=S)Nc1c(Cl)cccc1Cl 29204527 SPIKCRCJBWJMOB-UHFFFAOYSA-N 292.191 2.155 0 1 CEAF CC(C)COC(=O)NC1=N[C@H](c2ccccc2)CN1C 27657835 PFCMCLOTSJBHNC-ZDUSSCGKSA-N 275.352 2.411 0 1 CEAF Nc1nc(COc2ccccc2)n(-c2ccccc2)n1 64691671 WUICHTYFYRQMSS-UHFFFAOYSA-N 266.304 2.429 0 1 CEAF Oc1c2nc3ccc(F)cc3c-2nc2n1CCS2 101644678 HQLAEQQFSQHTDA-UHFFFAOYSA-N 261.281 2.487 0 1 CEAF COC(=O)/C(O)=C/C1=NC(C)(C)Cc2ccccc21 103530571 DCKJNCSWVXFQNL-JYRVWZFOSA-N 259.305 2.425 0 1 CEAF O=S1(=O)N=C(Oc2ccccc2F)c2ccccc21 64704945 WIHVCFIKRXWXCA-UHFFFAOYSA-N 277.276 2.354 0 1 CEAF C[S@](=O)C[C@H](O)c1cc2cc3c(cc2s1)OCO3 198409498 FWPLFTRUTJODKP-ASCAZGACSA-N 284.358 2.042 0 1 CEAF Cc1cc(C)nc(NNC2=CC(=[N+]3CCCC3)CCC2)n1 95351617 LVSJFZIPBFHNJG-UHFFFAOYSA-O 286.403 2.325 0 3 CEAF C[C@@H]1C2=C[C@H]3[C@@H](C[C@@]2(C)CC[C@H]1O)OC(=O)[C@@H]3C 238765718 YYFKBQHEOQEXAG-HZPQVJCSSA-N 250.338 2.291 0 1 CEAF CC(C)NC(=O)N1CC[C@H](N(C)C)[C@@H]1Cc1ccccc1 299842426 QSXBZVUCLLYXIO-HOTGVXAUSA-N 289.423 2.352 0 1 CEAF O=C1CCc2cc3nc(C4CC5(COC5)C4)[nH]c3cc2N1 586915015 FKRYWITUWVKGLA-UHFFFAOYSA-N 283.331 2.342 0 1 CEAF CNC(=O)[C@@H]1C[C@H]1c1nc2cccc(C(F)(F)F)c2[nH]1 587235075 KQALWTYTSINGCZ-RNFRBKRXSA-N 283.253 2.431 0 1 CEAF COc1cncc(N)c1-c1nc2cc(C)nc(C)c2[nH]1 587254669 UPACGVHNQKAZGP-UHFFFAOYSA-N 269.308 2.228 0 1 CEAF N[C@H](c1nc2cc(F)cnc2[nH]1)c1ccc(F)cc1F 587150090 KAHURFDCESQLCS-NSHDSACASA-N 278.237 2.423 0 1 CEAF COC(=O)c1cc2nc([C@H](C(C)C)N(C)C)[nH]c2cn1 587198214 BWIIKAIEUOTUMN-LBPRGKRZSA-N 276.340 2.003 0 1 CEAF CC[C@@]1(c2ccnn2C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587431345 JYNLKRIEEFFUMB-SJKOYZFVSA-N 298.342 2.482 0 1 CEAF N[C@@H](CCn1nc(C2CC2)cc1C(F)(F)F)N=O 957619749 MFNXFOGNZWPNAW-SECBINFHSA-N 262.235 2.221 0 1 CEAF CN(Cc1cc(F)cc(F)c1F)C(=O)C(C)(C)CO 1857743784 QNXSMTQXYGWZRD-UHFFFAOYSA-N 275.270 2.081 0 1 CEAF CC1(C)O[C@](C)(c2nc3ccccc3[nH]2)CC[C@H]1C(N)=O 13215345 VPGICDLUPFNKAY-QFYYESIMSA-N 287.363 2.469 0 1 CEAF COc1ccc2ccc(=O)oc2c1C[C@@H](OC)C(C)(C)O 13334700 UOGHLDLPVYUIPZ-CYBMUJFWSA-N 292.331 2.130 0 1 CEAF biogenic,in-vitro C[C@@H]1C=C2C(=O)OC[C@@H]2[C@@H](O)[C@@H]2CC(C)(C)C[C@@H]12 14486968 WAZRIBIDVKNFFE-GCJRFFTHSA-N 250.338 2.149 0 1 CEAF endogenous,in-man O=C1C=C(Cc2ccc(O)cc2)C(=O)N1c1ccccc1 14618446 CFZCXOHSIKIJGY-UHFFFAOYSA-N 279.295 2.435 0 1 CEAF biogenic,in-vitro Cc1noc2nc(C)n(CCOc3ccccc3)c(=O)c12 15784843 UZPPEJRDYUNNMN-UHFFFAOYSA-N 285.303 2.080 0 1 CEAF CC(C)(C)NC[C@@H](O)c1ccc(O)c(C(C)(C)O)c1 169346275 QTPFOSNRVACNIT-CYBMUJFWSA-N 267.369 2.041 0 1 CEAF O=C(Oc1ccccc1)c1cc(OC[C@@H]2CCCN2)no1 1857571051 GMNITMBYEXLWHK-NSHDSACASA-N 288.303 2.025 0 1 CEAF C[C@H](O)[C@@H](C)Nc1nc(-c2ccncc2)nc2cnccc12 1857599054 DIENBOUAPGFURA-MNOVXSKESA-N 295.346 2.268 0 1 CEAF CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)CCN1CCNCC1)C2 1857764937 SUFKYIGCDBAISW-JJRVBVJISA-N 294.439 2.040 0 1 CEAF CC(C)NC[C@H](O)COC(=O)c1ccc2ccccc2c1 25973963 QPDSYCQHSWVZPU-INIZCTEOSA-N 287.359 2.356 0 1 CEAF