smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Oc1c(F)cccc1CN[C@H]1CCO[C@H](C2CC2)C1 1616035629 BAZOZHPNSJMCCA-JSGCOSHPSA-N 265.328 2.579 10 50 CFCA O=[N+]([O-])c1ccc(O)c(CNc2cccc(O)c2)c1 37246053 PDIDOROAESSGMH-UHFFFAOYSA-N 260.249 2.618 10 50 CFCA Cc1cc([C@@H]2NCCc3[nH]cnc32)ccc1N1CCCC1 65394952 PLLHJAXDKISJJT-INIZCTEOSA-N 282.391 2.553 10 50 CFCA O=C1NN=C(C(F)(F)F)C1=CNc1cccc(Cl)c1 2042434690 SCOYFXPAXRIHLR-UHFFFAOYSA-N 289.644 2.684 10 50 CFCA CC1(C)Cc2[nH]nc(-c3ccc(F)cc3)c2C(=O)C1=O 2080383873 ACTDMFDJEDCMML-UHFFFAOYSA-N 272.279 2.550 10 50 CFCA O=C(N=NC(=O)N1CCCCC1)N1CCCCC1 242592350 OQJBFFCUFALWQL-UHFFFAOYSA-N 252.318 2.650 10 50 CFCA COc1ccc([C@H]2CC(c3ccccc3O)=NN2)cc1OC 378871 DDJHAHKEGGBFSH-CYBMUJFWSA-N 298.342 2.848 10 50 CFCA O=[N+]([O-])c1cnc(Sc2ccc(O)cc2)s1 71771726 QEMVNAZIEJHPJT-UHFFFAOYSA-N 254.292 2.908 10 50 CFCA CCCCN1C(=O)/C(=C2/C=CC=CN2C)SC1=S 100176577 OOMBSJIHVPLNSK-ZHACJKMWSA-N 280.418 2.874 10 50 CFCA Cn1ccnc1[C@H](NCc1ccc2c(c1)CCO2)C1CC1 408514173 YMJRKURQECVYAK-MRXNPFEDSA-N 283.375 2.596 10 50 CFCA COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(CO)c1C 469488 AEBHAGLXNCAZDS-UHFFFAOYSA-N 276.292 2.503 10 50 CFCA CC(=O)Nc1ccc(C2C(=O)c3ccccc3C2=O)cc1 100492641 RJZOMGNCKJOBPE-UHFFFAOYSA-N 279.295 2.808 10 50 CFCA CCOC(=O)c1sc2c(nc3cccc(C)n32)c1O 45027523 IEIITRZJTCZNRM-UHFFFAOYSA-N 276.317 2.740 10 50 CFCA COC(=O)c1sc2nc3c(cc2c1N)COC(C)(C)C3 310114 FJXQDALEFGWTSH-UHFFFAOYSA-N 292.360 2.516 10 50 CFCA CNC(=O)C[C@@H](C)N(C)Cc1cc(C(C)(C)C)ccc1O 67678097 ORPBOCPNBAONHJ-GFCCVEGCSA-N 292.423 2.646 10 50 CFCA COc1ccc(O)c([C@H](C)NC[C@H]2CCSC2)c1 228558310 BNIWOVRHDHNZMA-WDEREUQCSA-N 267.394 2.805 10 50 CFCA CCOC(=O)[C@H]1CCCCN1Cc1cc(Cl)ccc1O 4988124 KUBBNQREZPYWIB-CYBMUJFWSA-N 297.782 2.963 10 50 CFCA O=C1Oc2ccccc2C(=O)[C@@H]1/N=N/c1ccccc1 214074245 UVYGOGHJQSRUMJ-CMTMBAJVSA-N 266.256 2.941 10 50 CFCA Cc1nc[nH]c1CNC(=O)c1c(C)c2cccc(C)c2n1C 426396341 CWFWVSXXAQXQNB-UHFFFAOYSA-N 296.374 2.757 10 50 CFCA COCCN1C(=O)/C(=C/c2ccccc2F)SC1=S 2673070 UPLQOLBDXLDNQO-FLIBITNWSA-N 297.376 2.673 10 50 CFCA CC[C@@H](N[C@@H]1CCc2nc(C)cn2C1)c1ccccc1O 155518306 VOYDZZPERZUGIS-UKRRQHHQSA-N 285.391 2.953 10 50 CFCA C[C@@H]1Nc2c(C(=O)O)ccc([N+](=O)[O-])c2[C@H]2C=CC[C@H]12 12384963 XDEAZJBQCHGLHV-YIZRAAEISA-N 274.276 2.767 10 50 CFCA CO[C@H](C)Cn1ccnc1-c1ccccc1-c1cnn(C)c1 2356157135 BLSMLGUQDAHWNU-CYBMUJFWSA-N 296.374 2.986 10 50 CFCA Cc1cc(/C=C2\NC(O)=NC2=O)c(C)n1-c1ccccc1F 13801492 KDLXUWDMZQKAOC-JYRVWZFOSA-N 299.305 2.618 10 50 CFCA Cc1nc(N[C@@H](C)c2ccccc2O)c2cnn(C)c2n1 72157149 RDPMRXGUXXXWDA-VIFPVBQESA-N 283.335 2.550 10 50 CFCA COc1cccc(/C=C2\SC(=S)N(C)C2=O)c1OC 1024518 GCWVPGIGCUIXEH-YFHOEESVSA-N 295.385 2.535 10 50 CFCA O=C1NN=C(C(F)(F)F)C1=CNc1ccccc1Cl 2042434698 TVYKPJDGBLQHDD-UHFFFAOYSA-N 289.644 2.684 10 50 CFCA CN(C)c1ccc(/C=C/c2nnnn2-c2ccccc2)cc1 3998777 DWDLRYXCDMZXJX-JLHYYAGUSA-N 291.358 2.899 10 50 CFCA O=C1c2ccccc2C(=O)C1c1ccc([N+](=O)[O-])cc1 100004097 ILBWATALSIGPSR-UHFFFAOYSA-N 267.240 2.758 10 50 CFCA CN(C)c1ccc(/C=C/C=C2/SC(=S)NC2=O)cc1 973802 NUIRQBZFPKGTRR-ZDHPXMGNSA-N 290.413 2.798 10 50 CFCA C[C@H]1CN(Cc2cccc(C(C)(C)C)c2O)CCN1C 67884991 BBTCAQFPANWOHS-ZDUSSCGKSA-N 276.424 2.826 10 50 CFCA Oc1ccc([C@H]2NN=C(c3ccccc3)S2)c(O)c1 5682168 YRIVYSDZDIREQD-AWEZNQCLSA-N 272.329 2.795 10 50 CFCA CCOC(=O)c1cc(C)n(-c2ccc(C(=O)O)cc2)c1C 1610382 NPBGZYKFJSAZBV-UHFFFAOYSA-N 287.315 2.969 10 50 CFCA O=C1C(=O)[C@H]2C=C[C@H]1C2=C1CC(OCc2ccccc2)C1 101081624 WYVZYXKLMMACRG-GJZGRUSLSA-N 280.323 2.616 10 50 CFCA COCCN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S 5675251 NHMABVGGZPOINR-DHZHZOJOSA-N 297.376 2.673 10 50 CFCA Nc1ccc(NC(=O)[C@H]2Cc3ccccc3S2)cc1 110408783 AQLVXDOMVSFFCL-CQSZACIVSA-N 270.357 2.924 10 50 CFCA CN(C)c1ccc(-c2nccn2[C@@H]2C[C@H]3OCC[C@H]32)cc1 1772807952 WTNFEVNQUNGKJZ-ARFHVFGLSA-N 283.375 2.966 10 50 CFCA C[C@@H]1CN(Cc2ccc(Cl)cc2O)C[C@H]1CC(=O)O 1875273403 UZYVEUPRQVUQSS-MWLCHTKSSA-N 283.755 2.588 10 50 CFCA COc1ccccc1CCN(C)C(=O)Cc1ccc(N)cc1 237150159 SDODJDXFANDORT-UHFFFAOYSA-N 298.386 2.521 10 50 CFCA COc1ccccc1S(=O)(=O)Nc1ccc(O)cc1C 151870844 WJCPPZQRZRKKFO-UHFFFAOYSA-N 293.344 2.510 10 50 CFCA Cc1ccc(/C=C2/C(=O)NN(c3cccc(C)c3)C2=O)cc1 16213414 ITFXPJIPWGDZLR-WJDWOHSUSA-N 292.338 2.765 10 50 CFCA COCCn1c(CCC(=O)O)ccc1-c1ccc(F)cc1 2880697 LFZQHTKVNRDHPF-UHFFFAOYSA-N 291.322 2.958 10 50 CFCA CCCN1C(=O)/C(=C/c2cccnc2)SC1=S 1151938 JCXIJUDHRVZATE-YFHOEESVSA-N 264.375 2.693 10 50 CFCA Oc1ccc(F)cc1CN[C@H]1CCO[C@@]2(CCSC2)C1 180838911 NEQBYYYDHYOBOA-ZFWWWQNUSA-N 297.395 2.676 10 50 CFCA CCN1C(=O)/C(=C\c2ccc(C(=O)O)cc2)SC1=S 4481856 CEETYXVJXDXKBT-JXMROGBWSA-N 293.369 2.606 10 50 CFCA O=C1NN=C(c2ccccc2)C1=CNc1ccccc1 2041706276 HVBNSMLBQXGDJD-UHFFFAOYSA-N 263.300 2.517 10 50 CFCA Cc1cc(C)c(NC=C2C(=O)OC(C)(C)OC2=O)c(C)c1 215662 ZGIXICGRXGBPMZ-UHFFFAOYSA-N 289.331 2.744 10 50 CFCA CCSc1nnc2c(n1)OC=Nc1ccccc1-2 365878 ATQITKNFSRGWRP-UHFFFAOYSA-N 258.306 2.703 10 50 CFCA O=C(NCc1c(O)ccc2c1CCCC2)NC1CCC1 266684473 DGWFFYCVJGGYKF-UHFFFAOYSA-N 274.364 2.623 10 50 CFCA Cc1cc(/C=C2/NC(=O)N=C2O)c(C)n1-c1ccccn1 473927 HWVJXKOBZHVQIQ-XYOKQWHBSA-N 282.303 2.510 10 50 CFCA COc1ccc(O)c([C@@H](C)NCc2cccnc2C)c1 705526574 DIAVTVXNTVSEKR-GFCCVEGCSA-N 272.348 2.955 10 50 CFCA CN(C)c1ccc(C(=O)C(=O)c2ccc(N(C)C)cc2)cc1 1648377 AVFUVYIDYFXFSX-UHFFFAOYSA-N 296.370 2.884 10 50 CFCA in-vitro CN1CCc2cc(OC[C@@H]3C[N@]3Cc3ccccc3)ccc21 1875378662 IVWMRYGWQIZWAK-UWJYYQICSA-N 294.398 2.942 10 50 CFCA CCN1C(=O)/C(=C\c2cccc(C(=O)O)c2)SC1=S 4819747 XQNMLDQBEDTKTB-JXMROGBWSA-N 293.369 2.606 10 50 CFCA COc1ccc(O)c([C@H](C)NCc2cccnc2C)c1 705526576 DIAVTVXNTVSEKR-LBPRGKRZSA-N 272.348 2.955 10 50 CFCA CN(C)c1ccc(CNC[C@H](O)c2ccccc2)cc1 35539893 MBKKQBCPOLHWAT-KRWDZBQOSA-N 270.376 2.576 10 50 CFCA CCC[C@@H](C(=O)c1ccc(O)c(O)c1)N1CCCC1 13682138 KKTUFJIEHNEGDF-LBPRGKRZSA-N 263.337 2.545 10 50 CFCA in-vitro COc1c(C(C)=O)ccc2c1C(=O)c1ccccc1C2=O 5229498 CSLLPXPHISRGAS-UHFFFAOYSA-N 280.279 2.673 10 50 CFCA CN(C)Cc1cc(C(C)(C)C)cc(CN(C)C)c1O 610623 HFYDSFHQXIJOCT-UHFFFAOYSA-N 264.413 2.813 10 50 CFCA in-vitro Cn1cnc2cc(NCc3ccccc3O)ccc21 351764 UHNRFTCYJGXBEY-UHFFFAOYSA-N 253.305 2.891 10 50 CFCA Cc1cccc(C(=O)Nc2ccc(O)cc2C(=O)O)c1 211676 SVCYDIQFYLNSGO-UHFFFAOYSA-N 271.272 2.651 10 50 CFCA CCOC(=O)[C@H]1CCCN(Cc2ccc(N(C)C)cc2)C1 238150 YMLXGPHEORTYAX-HNNXBMFYSA-N 290.407 2.528 10 50 CFCA Cc1ccc(-c2ccc(CCC(=O)O)n2CC(=O)O)cc1 94774 PCXIOEHMINECRC-UHFFFAOYSA-N 287.315 2.565 10 50 CFCA CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc[nH]1 100006815 GGZDMHAPFHRWSV-UVTDQMKNSA-N 251.289 2.821 10 50 CFCA COc1ccc(NC(=O)c2cc(O)cs2)cc1F 685939480 YGCPLKFOIWILBV-UHFFFAOYSA-N 267.281 2.854 10 50 CFCA CCCC[C@@H]1C=CCN1C(=O)Cc1ccc(N)cc1 1506417717 KSQUARMUYRFVED-OAHLLOKOSA-N 258.365 2.769 10 50 CFCA OCCc1ccc(/N=N/Nc2ccc(CCO)cc2)cc1 4530025 XXXDVVDMXVSUEP-UHFFFAOYSA-N 285.347 2.867 10 50 CFCA O=C(NCc1c(O)ccc2ccccc12)[C@H]1CCCCO1 1615605891 PAFKYNAZZQZULL-MRXNPFEDSA-N 285.343 2.731 10 50 CFCA O=C(c1cccc(O)c1O)N1CCC[C@@H]1c1ccco1 193074138 SBCFISXCNSMCCS-LLVKDONJSA-N 273.288 2.668 10 50 CFCA COc1ccc(/C(C)=C2\SC(=S)NC2=O)cc1 1233529 ZNYYJBJYMBGVQC-YFHOEESVSA-N 265.359 2.574 10 50 CFCA CCN1CCCc2cc(CNCCCOC)ccc21 32919781 BVHJPDNWIBLVAW-UHFFFAOYSA-N 262.397 2.585 10 50 CFCA CC1(C)C[C@]2(CCO1)NN=C(c1ccccc1O)S2 12384413 LBBTVUSGWXEVLZ-CQSZACIVSA-N 278.377 2.676 10 50 CFCA O=C(O)C[C@H]1CCCN1Cc1cc(Cl)cc(F)c1O 1875283209 JQVCEBRESNMWKW-SNVBAGLBSA-N 287.718 2.624 10 50 CFCA COc1ccc(S(=O)(=O)Nc2ccc(O)c(C)c2)cc1 92453 TVPAHSLFBHQAEO-UHFFFAOYSA-N 293.344 2.510 10 50 CFCA CC(C)n1ccnc1-c1ccc(O)c(CN(C)C)c1 71760400 WTSNENLYTNNXCF-UHFFFAOYSA-N 259.353 2.898 10 50 CFCA CC(=O)c1c(C)oc2c1C(=O)c1ccccc1C2=O 449156 WFPANMVZXCWYIG-UHFFFAOYSA-N 254.241 2.566 10 50 CFCA CCOc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1O 13899333 KWGJAFWTNWDIET-XFFZJAGNSA-N 295.385 2.622 10 50 CFCA CCN(CC)CCCNCc1ccc2c(c1)CCCN2C 32919809 XGGRJYIPNHRVSM-UHFFFAOYSA-N 289.467 2.891 10 50 CFCA O=C1Oc2ccccc2C(=O)[C@H]1/N=N/c1ccccc1 214074195 UVYGOGHJQSRUMJ-PHODEOQFSA-N 266.256 2.941 10 50 CFCA COc1ccc(C(=O)C(=O)c2ccc(OC)cc2)cc1 1566855 YNANGXWUZWWFKX-UHFFFAOYSA-N 270.284 2.769 10 50 CFCA biogenic,in-vivo Cc1nc(-c2coc3c(O)c(O)ccc3c2=O)cs1 4026732 VMVYMIWOVFQGAH-UHFFFAOYSA-N 275.285 2.636 10 50 CFCA biogenic CN(C)c1ccc([C@@H]2NCC[C@@]3(O)CCCC[C@H]23)cc1 5797939 CJWFTHZGKMRDJR-IKGGRYGDSA-N 274.408 2.708 10 50 CFCA in-vitro CCC1=NN2C(=N)/C(=C/c3cccs3)C(=O)N=C2S1 4851791 ZLCOXKRXAIMRIC-MYSNTRODSA-N 290.373 2.777 10 50 CFCA C[C@@H](NC[C@@H](O)c1cccc(F)c1)c1ccccc1O 154113343 YCSABGWJOJRIMA-BDJLRTHQSA-N 275.323 2.916 10 50 CFCA CCc1ccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc1 13894393 IAHPLNHUKFXLIG-FOWTUZBSSA-N 292.338 2.710 10 50 CFCA CCOc1cccc(/C=C2\SC(=S)NC2=O)c1OC 13984863 XHLSXWXCMATTTB-YFHOEESVSA-N 295.385 2.583 10 50 CFCA CC[C@H](N[C@H]1CCCC[C@@H]1C(=O)NC)c1ccccc1O 156817734 MEGVWQYWCCYYOG-KKUMJFAQSA-N 290.407 2.738 10 50 CFCA CC[C@@H](NCC1(OC)CCOCC1)c1ccccc1O 156829767 ZKWXKHIRMRKECH-CQSZACIVSA-N 279.380 2.629 10 50 CFCA COC(=O)CC1(c2ccccc2)C(=O)c2ccccc2C1=O 208852 LSLYZYBIGSKFKL-UHFFFAOYSA-N 294.306 2.567 10 50 CFCA Cc1ccc(C[C@@H](CO)N[C@@H](C)c2ccccc2O)cc1 191590510 LEUMUNIPEADMBV-HOCLYGCPSA-N 285.387 2.955 10 50 CFCA CN(Cc1ccccc1O)C[C@H](O)c1ccc(F)cc1 111236228 NUNVJUGNVWDWHD-INIZCTEOSA-N 275.323 2.697 10 50 CFCA O=C(/N=N/C(=O)N1CCCCC1)N1CCCCC1 17139887 OQJBFFCUFALWQL-BUHFOSPRSA-N 252.318 2.650 10 50 CFCA in-vitro CC(C)(C)c1cccc(CN2CCn3cncc3C2)c1O 72142997 KXTAPWUNBHGHON-UHFFFAOYSA-N 285.391 2.902 10 50 CFCA Cc1n[nH]c(/N=N/c2c(N)n[nH]c2N)c1-c1ccccc1 9191487 WRQBODFBGXCLMV-HEHNFIMWSA-N 282.311 2.688 10 50 CFCA C[C@@H](NC(=O)Cc1ccc(O)c(O)c1)[C@@H]1C[C@H]2CC[C@H]1C2 1615001938 NPBNTAVFROZAPL-XWUBHJNHSA-N 289.375 2.581 10 50 CFCA CC1=C[C@H]2CC[C@H]1[C@]13O[C@@]21C(=O)c1ccccc1C3=O 254616671 JGKPUBSSOANYGS-FPOOMLEOSA-N 266.296 2.560 10 50 CFCA C[C@@H](NC(=O)Cc1ccc(O)c(O)c1)[C@H]1C[C@H]2CC[C@H]1C2 1615001937 NPBNTAVFROZAPL-UVLXDEKHSA-N 289.375 2.581 10 50 CFCA COCCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S 2824979 NHMABVGGZPOINR-FLIBITNWSA-N 297.376 2.673 10 50 CFCA COc1ccc(O)c([C@H](C)NCc2cnsc2)c1 687222425 PURIEIUPYQAJCS-VIFPVBQESA-N 264.350 2.708 10 50 CFCA Cc1nc(C)c(C)c(NCCSCc2nc[nH]c2C)n1 91914865 PURJAQZTBPTILZ-UHFFFAOYSA-N 291.424 2.779 10 50 CFCA CC(C)(C)C1(C)OC(=O)C(=CNc2ccccc2)C(=O)O1 451311 VJTUYQDOYLPHGG-UHFFFAOYSA-N 289.331 2.845 10 50 CFCA CC[C@H](N[C@H]1CCCC[C@H]1C(=O)NC)c1ccccc1O 252537736 MEGVWQYWCCYYOG-ILXRZTDVSA-N 290.407 2.738 10 50 CFCA COc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1C 207527287 PVTFLNASMGJPBX-XFFZJAGNSA-N 279.386 2.835 10 50 CFCA Cc1c(C)c2cc(Cl)c(O)c(CN(C)C)c2oc1=O 19911603 CDCKEABDLGAAEC-UHFFFAOYSA-N 281.739 2.830 10 50 CFCA aggregator CCOc1ccc2nc3cc(N)ccc3c(N)c2c1 18107429 CIKWKGFPFXJVGW-UHFFFAOYSA-N 253.305 2.951 10 50 CFCA world COCCn1c(CCC(=O)O)ccc1-c1cccs1 3016960 OUPWMGCRMSJGAJ-UHFFFAOYSA-N 279.361 2.880 10 50 CFCA CC(C)(C)c1nccc(NCc2c(O)cccc2O)n1 1616039478 NZUNNMPPVQSMJW-UHFFFAOYSA-N 273.336 2.797 10 50 CFCA O=C(NCc1ccc(O)c(O)c1)c1coc2ccccc12 170592967 ISFBPTAPMIFHJB-UHFFFAOYSA-N 283.283 2.774 10 50 CFCA CC(=O)Oc1c(C)ccc2c1C(=O)c1ccccc1C2=O 5343163 VOXLRCZWUYXXLX-UHFFFAOYSA-N 280.279 2.696 10 50 CFCA Cc1ccc2c(c1)/C(=C1\C(=O)Nc3ccccc31)C(=O)N2C 32679251 YCPOLQNZVXKIKH-FOCLMDBBSA-N 290.322 2.834 10 50 CFCA COc1cc2c(cc1OC)[C@@H](c1ccccc1O)NCC2 34444 MHCUVSNFIKUPME-QGZVFWFLSA-N 285.343 2.645 10 50 CFCA biogenic Cc1ccc(CC(=O)NCc2ccc(N(C)C)cc2)cc1 8172111 IFLWURJGIMEXRY-UHFFFAOYSA-N 282.387 2.920 10 50 CFCA CCC(=O)NCc1ccc(N2CCC[C@H](C)C2)cc1 71384717 HJJRYNBPBKGLML-ZDUSSCGKSA-N 260.381 2.949 10 50 CFCA CC(C)(C)C1(C)OC(=O)C(=Cc2cccc(O)c2)C(=O)O1 4320620 JEJWGDZKPKRPCX-UHFFFAOYSA-N 290.315 2.638 10 50 CFCA O=c1cc(-c2ccccc2)oc2ccc(O)c(O)c12 3204013 AGZAGADSYIYYCT-UHFFFAOYSA-N 254.241 2.871 10 50 CFCA biogenic Cc1ccccc1CC(=O)c1ccc(O)c(O)c1O 611440 PFLOTEASKXXCRL-UHFFFAOYSA-N 258.273 2.537 10 50 CFCA O=C(Cc1ccccc1Cl)c1ccc(O)c(O)c1O 4755035 RTQSMISQMYUEGP-UHFFFAOYSA-N 278.691 2.882 10 50 CFCA O=C1NC(=S)S/C1=C\C=C\c1ccc([N+](=O)[O-])cc1 1227824 GRHQEUZTGAMGES-BNHHILBFSA-N 292.341 2.640 10 50 CFCA COCCN1C(=O)/C(=C\c2ccccc2)SC1=S 6008238 QIEAMGLOQYIFIE-PKNBQFBNSA-N 279.386 2.534 10 50 CFCA Oc1ccccc1C1=NN[C@@H](c2ccc(F)cc2)C1 25575297 XXUGSHBLOSJZGX-CYBMUJFWSA-N 256.280 2.970 10 50 CFCA C[C@H]1CCCC[C@H]1CC(=O)NCc1cccc(O)c1O 952994539 QVTVUHWJCJXOBM-RYUDHWBXSA-N 277.364 2.930 10 50 CFCA CSCC[C@@H](NC(=O)c1ccc(C(C)C)cc1)C(=O)O 12382929 QEDVWDYAULXVIW-CYBMUJFWSA-N 295.404 2.746 10 50 CFCA O=C1c2ccccc2-c2onc3ccc(N4CC4)c1c23 2283977 QYFGSYPOGLZAFW-UHFFFAOYSA-N 262.268 2.859 10 50 CFCA CN(CC(=O)O)c1ccc(/C=C/c2ccncc2)cc1 1857795314 VAXUPQINVXEQPD-NSCUHMNNSA-N 268.316 2.773 10 50 CFCA CC[C@@H](NC[C@H](O)C(C)(C)C)c1ccccc1O 155809585 AJPHWXIWMXEWSO-OCCSQVGLSA-N 251.370 2.840 10 50 CFCA Cc1cc(-c2ccnc3c2ccn3C)c(=O)[nH]c1C 72126364 ZWKGYAVUVRUWFU-UHFFFAOYSA-N 253.305 2.545 10 50 CFCA Nc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 4344251 JMDHCJDATBJFJS-UHFFFAOYSA-N 274.236 2.829 10 50 CFCA CCOC(=O)c1cc(C)n(-c2ccc(O)cc2)c1C 16578872 SQQLQGNEPSKBHJ-UHFFFAOYSA-N 259.305 2.976 10 50 CFCA Oc1c(F)cccc1CN[C@@H]1CCO[C@@H](C2CC2)C1 1616035632 BAZOZHPNSJMCCA-TZMCWYRMSA-N 265.328 2.579 10 50 CFCA CCc1onc(C)c1NC(=O)NCc1c(O)cccc1F 930572551 HABFGBYZBJUWGQ-UHFFFAOYSA-N 293.298 2.712 10 50 CFCA Oc1cc2c(cc1CNc1ccc(Cl)cn1)OCO2 191935726 MZLZKEFWRRNKLC-UHFFFAOYSA-N 278.695 2.781 10 50 CFCA O=C1NC(=O)/C(=C\c2ccc(N3CCCC3)c(F)c2)S1 982241 CRSVSWFCJATEAO-XYOKQWHBSA-N 292.335 2.750 10 50 CFCA O=C(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 2555760 GPDKREBNFFEDHW-UHFFFAOYSA-N 255.229 2.660 10 50 CFCA biogenic,in-vivo O=C(Cc1ccccc1Cl)NCc1ccc(O)c(O)c1 158899831 CKNPWMJHCYVQPI-UHFFFAOYSA-N 291.734 2.610 10 50 CFCA C[C@H](NC(=O)Cc1ccc(O)c(O)c1)[C@@H]1C[C@H]2CC[C@H]1C2 1615001936 NPBNTAVFROZAPL-IMIFBBOLSA-N 289.375 2.581 10 50 CFCA Oc1c(F)cccc1CN[C@@H]1CCO[C@]2(CCSC2)C1 272411130 KVWVDPKQVVACHO-IUODEOHRSA-N 297.395 2.676 10 50 CFCA O=C1OC(c2ccccc2)=C/C1=C1\C(=O)Nc2ccccc21 17022170 LXDXTTMEWDZHPU-DTQAZKPQSA-N 289.290 2.990 10 50 CFCA CCOc1ccc(/C=C2/SC(=S)N(C)C2=O)c(O)c1 22023065 KWBSVJJVLXVKNX-IZZDOVSWSA-N 295.385 2.622 10 50 CFCA CC(C)Cn1cncc1CNCc1ccc2c(c1)CCO2 952979778 ZSJAWMAKOZENNX-UHFFFAOYSA-N 285.391 2.764 10 50 CFCA CCO/C=C1\SC(=S)N(c2ccccc2OC)C1=O 1606290 KIUXBQAWUVLCLK-FLIBITNWSA-N 295.385 2.938 10 50 CFCA C[C@H](Oc1ccccc1)C(=O)NCc1ccc(N(C)C)cc1 21935447 KJBVLZCFPMJSGD-AWEZNQCLSA-N 298.386 2.836 10 50 CFCA c1cc2c(cc1CNCc1n[nH]c3c1CCCCC3)CCO2 1506423870 XNWUOUWKIJCOCV-UHFFFAOYSA-N 297.402 2.903 10 50 CFCA CN(C)Cc1c(O)ccc2c1oc(=O)c1ccccc12 13512637 NIMMKNPEOVVIMO-UHFFFAOYSA-N 269.300 2.713 10 50 CFCA biogenic Cc1ccc(O)c(/C=C2/SC(=S)N(C)C2=O)c1 1181627 RCFRVMIOWBCMBF-UXBLZVDNSA-N 265.359 2.532 10 50 CFCA Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 166223 PZWVVLZWQWIEAV-UHFFFAOYSA-N 267.376 2.591 10 50 CFCA in-vitro Cc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1[N+](=O)[O-] 1140018 GHYCNPSYPOXTQP-UXBLZVDNSA-N 294.357 2.734 10 50 CFCA Cc1cc(C(F)(F)F)c2c(N)c(C(=O)O)sc2n1 4228009 SWVQIDPOEAYPAU-UHFFFAOYSA-N 276.239 2.904 10 50 CFCA C=CC(=O)N[C@H]1CCCN(c2ccc(OC(F)F)cc2)C1 1335860707 UEEOBHQAOIYEMJ-NSHDSACASA-N 296.317 2.559 10 50 CFCA CCN1C(=O)/C(=C2/C(O)=Nc3ccccc32)SC1=S 1517862 ZUIHIHMRYNPFPW-KTKRTIGZSA-N 290.369 2.880 10 50 CFCA Nc1ccc(CCCC(=O)NCc2ccccc2)cc1 45027571 KMCVPQXQHLIUQU-UHFFFAOYSA-N 268.360 2.908 10 50 CFCA CCOC(=O)c1c(C)oc2c1C(=O)c1ccccc1C2=O 448921 HMFXUSUJCQTNPX-UHFFFAOYSA-N 284.267 2.540 10 50 CFCA Cc1nc(N[C@H](C)c2ccccc2O)c2cnn(C)c2n1 72157150 RDPMRXGUXXXWDA-SECBINFHSA-N 283.335 2.550 10 50 CFCA Oc1ccc(F)cc1CN[C@H]1CCO[C@H](C2CC2)C1 1321184945 LWSHKTHLUSJPNE-ZFWWWQNUSA-N 265.328 2.579 10 50 CFCA CCN1/C(=C2/OC(=S)N(C)C2=O)C=Cc2ccccc21 100199464 MVZSPWRLLAHZIO-OUKQBFOZSA-N 286.356 2.525 10 50 CFCA COc1ccc(C(=O)C(=O)c2ccccc2)cc1OC 2029333 MTMHGMFUQCGDIW-UHFFFAOYSA-N 270.284 2.769 10 50 CFCA CN(C)Cc1c(O)ccc2c3c(c(=O)oc12)CCCCC3 5046816 IHXVIQPMKGRQAY-UHFFFAOYSA-N 287.359 2.829 10 50 CFCA aggregator CN1CCN(Cc2cc(-c3ccccc3)ccc2O)CC1 299773474 CGBSVSATTKLZNY-UHFFFAOYSA-N 282.387 2.807 10 50 CFCA CC(C)OCCCNCc1ccc(N(C)C)cc1 12382729 GVEXSHVFTJUNPM-UHFFFAOYSA-N 250.386 2.657 10 50 CFCA Oc1ccc(F)cc1CN[C@@H]1CCO[C@H](C2CC2)C1 1321184938 LWSHKTHLUSJPNE-HIFRSBDPSA-N 265.328 2.579 10 50 CFCA COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(CO)c1C 470118 UGRHVCRKFBEEGN-UHFFFAOYSA-N 276.292 2.503 10 50 CFCA C[C@H](c1ccccc1O)n1ccnc1-c1cnc[nH]1 1875247602 MCVLHAJEMRVZHC-SNVBAGLBSA-N 254.293 2.588 10 50 CFCA Nc1ccc(Oc2ncc(Br)cn2)cc1 12336809 NZWKWSKOAISTNU-UHFFFAOYSA-N 266.098 2.614 10 50 CFCA in-vitro CCN(CC)Cc1c(O)ccc2c3c(c(=O)oc12)CCC3 5047189 CWSLBSAUYNSGBB-UHFFFAOYSA-N 287.359 2.829 10 50 CFCA CN(C)c1ccc([C@@H]2NC(=O)c3ccccc3N2)cc1 149849 MRIZYDSZRRRMPI-HNNXBMFYSA-N 267.332 2.607 10 50 CFCA CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccco1 22146085 AJVPWHWNMOSOJG-ZROIWOOFSA-N 296.282 2.784 10 50 CFCA CN(C)Cc1c(O)ccc(C(=O)Cc2ccccc2)c1O 23135293 OWQUSNPCWARKSA-UHFFFAOYSA-N 285.343 2.585 10 50 CFCA biogenic C/C(=C1\SC(=S)NC1=O)c1ccc(Cl)c(O)c1 1319414 LMXHQXJTJXHYKD-WEVVVXLNSA-N 285.777 2.925 10 50 CFCA CN1CCCN(Cc2c(O)ccc3ccccc23)CC1 22586702 DHPRFKMRBJIMQT-UHFFFAOYSA-N 270.376 2.683 10 50 CFCA Nc1ccc(CN2CCN(c3ccccc3)CC2)cc1 11850573 HFSSYCWTIGVIPL-UHFFFAOYSA-N 267.376 2.591 10 50 CFCA O=C1NC(=S)S/C1=C/c1csc(Cl)c1 5713189 MZYKMNYVIMAUFY-ORCRQEGFSA-N 261.780 2.890 10 50 CFCA Nc1ccc(CCCC(=O)NCCc2ccccc2)cc1 45027576 OGJKMZKFUOTAEX-UHFFFAOYSA-N 282.387 2.950 10 50 CFCA CCCOc1ccccc1/C=C1\SC(=S)NC1=O 12411372 HTDGWMXFWGJXTI-FLIBITNWSA-N 279.386 2.964 10 50 CFCA CC1(C)OC(=O)C(=CSCc2ccccc2)C(=O)O1 1404313 YVYWGZSUSDADDE-UHFFFAOYSA-N 278.329 2.640 10 50 CFCA biogenic O=C1N[C@@H](c2ccccc2O)Nc2sc3c(c21)CCC3 2736183 NWVJLKAYQROCOS-CYBMUJFWSA-N 286.356 2.797 10 50 CFCA CCC(=O)NCc1ccc(N2CCC[C@@H](C)C2)cc1 71384720 HJJRYNBPBKGLML-CYBMUJFWSA-N 260.381 2.949 10 50 CFCA C[C@@H](NC[C@H](O)c1cccc(F)c1)c1ccccc1O 154113155 YCSABGWJOJRIMA-BZNIZROVSA-N 275.323 2.916 10 50 CFCA CC(C)(C)OC(=O)N1CC(COc2ccc(N)cc2)C1 95496014 WKRAGRRHBIUHNX-UHFFFAOYSA-N 278.352 2.515 10 50 CFCA in-vitro COc1cc(N2CCNCC2)ccc1OCc1ccccc1 16697005 MWCMKTVYZSKEDS-UHFFFAOYSA-N 298.386 2.684 10 50 CFCA in-vitro COc1ccc(Cl)c2c1N[C@H](C(=O)O)[C@@H]1CC=C[C@H]21 4234934 GFAATJGDWAOIDJ-SXMVTHIZSA-N 279.723 2.887 10 50 CFCA O=C(O)[C@H]1Nc2ccc(Br)cc2[C@H]2C=CC[C@@H]12 2572851 REGZZMYIDMVSBE-SBMIAAHKSA-N 294.148 2.988 10 50 CFCA O=C1C(c2ccccc2)=S=C2C=Nc3ccccc3N12 334158869 INWKPFQNJSEJTQ-UHFFFAOYSA-N 278.336 2.833 10 50 CFCA Oc1c(F)cccc1CN[C@@H]1CCO[C@H](C2CC2)C1 1616035630 BAZOZHPNSJMCCA-OCCSQVGLSA-N 265.328 2.579 10 50 CFCA COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(C=O)c1C 454524 FRCRPBBVLZJKGC-UHFFFAOYSA-N 274.276 2.823 10 50 CFCA COCCCN1C(=O)/C(=C\c2cccs2)SC1=S 4793334 DWXHCVUPBSFIKN-CSKARUKUSA-N 299.442 2.986 10 50 CFCA CN(C)c1ccc(CNCc2ccc3c(c2)OCO3)cc1 4865913 KTUGGTLBCWQXLA-UHFFFAOYSA-N 284.359 2.771 10 50 CFCA CN1C(=O)[C@]2(NN=C(c3ccccc3)S2)c2ccccc21 342075 GIDVOYLRWVOXGI-INIZCTEOSA-N 295.367 2.514 10 50 CFCA Cc1cc2oc(=O)c3c(c2c(O)c1CN1CCCC1)CCC3 26920195 AGTPNCGVCYMGKQ-UHFFFAOYSA-N 299.370 2.892 10 50 CFCA CN1C(=O)/C(=C\c2ccc(N(C)C)cc2)SC1=S 13548769 XDJAPWOQONBTQU-DHZHZOJOSA-N 278.402 2.584 10 50 CFCA COc1ccc(O)c(CNC(=O)C[C@H]2CCCC2(F)F)c1 934942928 RNTLRJVUBWEFLJ-LLVKDONJSA-N 299.317 2.843 10 50 CFCA COC(=O)c1sc2nc(C)cc(C(F)(F)F)c2c1N 84238 ONQKNXVMVAMILB-UHFFFAOYSA-N 290.266 2.992 10 50 CFCA CC[C@H](N[C@H]1CCc2nc(C)cn2C1)c1ccccc1O 155518370 VOYDZZPERZUGIS-ZFWWWQNUSA-N 285.391 2.953 10 50 CFCA CSc1nnc2c(n1)OC(C)=Nc1ccccc1-2 613741 PRZUAWFPYCKHHY-UHFFFAOYSA-N 258.306 2.703 10 50 CFCA COc1cccc(O)c1[C@H](C)N[C@@H](C)c1ccnc(O)c1 1875285334 KBMLEAWXAVKQRB-QWRGUYRKSA-N 288.347 2.913 10 50 CFCA CN(C)c1cccc(NS(=O)(=O)c2ccccc2)c1 36063 LHWWHFGNBDUBGD-UHFFFAOYSA-N 276.361 2.553 10 50 CFCA CN1CCc2cc(O)c(O)cc2[C@@H](c2ccccc2)C1 4475345 LIHCKGZEDBNUJG-OAHLLOKOSA-N 269.344 2.718 10 50 CFCA biogenic,in-vitro C[C@@H](Cc1ccc(N)cc1)NC(=O)Cc1ccccc1 670419701 UGOWTLUPAJFIHM-ZDUSSCGKSA-N 268.360 2.559 10 50 CFCA CC(C)C1=NN2C(=N)/C(=C/c3ccccc3)C(=O)N=C2S1 107040 WLCVNIQULSANJC-KRLNTZMLSA-N 298.371 2.962 10 50 CFCA CCN1C(=O)/C(=C\c2cccc(OC)c2O)SC1=S 4477967 BUQWCOUBSVBPCP-JXMROGBWSA-N 295.385 2.622 10 50 CFCA Oc1c(Cl)cccc1CNc1ncnc2c1CCC2 897392097 MVVBLWDHZNXRPD-UHFFFAOYSA-N 275.739 2.936 10 50 CFCA CCc1c(C)nc(N)nc1N[C@@H](C)c1ccccc1O 95359897 ZBGCJMRQRZUFOP-JTQLQIEISA-N 272.352 2.808 10 50 CFCA COC(=O)[C@H](NCc1cc(F)ccc1O)c1ccccc1 154522909 JBZLEMBQFZDBCM-OAHLLOKOSA-N 289.306 2.535 10 50 CFCA COc1ccc(N2CCN(Cc3ccoc3)CC2)cc1 3684363 CJYLDIZZZGTGOE-UHFFFAOYSA-N 272.348 2.610 10 50 CFCA COc1cccc(CN(C)Cc2c(C)noc2C)c1O 65395604 QHXAMCKDUCXVJX-UHFFFAOYSA-N 276.336 2.638 10 50 CFCA Cc1ccc(C)n1-c1ccc(N2CCOCC2)cc1 2174370 CPFKQOVGMQLDDC-UHFFFAOYSA-N 256.349 2.931 10 50 CFCA Oc1ccc(F)cc1CN1CCCN(C2CCCC2)CC1 67787094 BUGVITLONHPSEV-UHFFFAOYSA-N 292.398 2.982 10 50 CFCA O=C(NCc1cccc(O)c1O)[C@H]1C[C@H]1C1CCCCC1 952991967 GGGPIEFEEZQAMR-KBPBESRZSA-N 289.375 2.930 10 50 CFCA Oc1c(Cl)cc(Cl)cc1CN1CCn2cncc2C1 72164980 CGYAAWDKMPGXGF-UHFFFAOYSA-N 298.173 2.911 10 50 CFCA CC[C@H](NC[C@@H](O)C(C)(C)C)c1ccccc1O 155809701 AJPHWXIWMXEWSO-GXTWGEPZSA-N 251.370 2.840 10 50 CFCA COc1ccc(OCc2cc(C(=O)O)oc2C)cc1 4697315 KUTPZFVJHJBNPF-UHFFFAOYSA-N 262.261 2.874 10 50 CFCA Oc1cc(-c2nc(-c3ccc(O)c(O)c3)cs2)ccn1 408515345 XZNLJIIZBUOVRJ-UHFFFAOYSA-N 286.312 2.989 10 50 CFCA Oc1ccc(F)cc1CN[C@@H]1CCO[C@]2(CCSC2)C1 180838857 NEQBYYYDHYOBOA-UKRRQHHQSA-N 297.395 2.676 10 50 CFCA NC(=O)CN(/N=N/c1ccccc1)c1ccccc1 5016899 MUOWSAKIUIXZMW-WUKNDPDISA-N 254.293 2.677 10 50 CFCA NC(=S)NNc1c2ccccc2nc2ccccc12 4855136 HHYXHHPLUJAGMS-UHFFFAOYSA-N 268.345 2.548 10 50 CFCA COc1cc2c(cc1OC)[C@H](Cc1ccc(N)cc1)NCC2 71772917 JFUCIADNJXISGH-INIZCTEOSA-N 298.386 2.716 10 50 CFCA O=S(=O)(Nc1ccc(O)c(Cl)c1)c1ccccc1 285132 AEQAEFWEYVSCIB-UHFFFAOYSA-N 283.736 2.846 10 50 CFCA CCCN1CCCc2cc(CNCCCOC)ccc21 32919793 ATSWWUOXESKTIH-UHFFFAOYSA-N 276.424 2.975 10 50 CFCA Cc1cccc(C[C@@H](CO)N[C@H](C)c2ccccc2O)c1 191609004 CFAXKCSCLYLISR-ZBFHGGJFSA-N 285.387 2.955 10 50 CFCA CCN(CC)c1ccc(/C=C2/SC(=N)NC2=O)cc1 4991117 MMEQBAAOGVIZST-FMIVXFBMSA-N 275.377 2.671 10 50 CFCA CN(C)c1ccc(CC2C(=O)c3ccccc3C2=O)cc1 100076964 AQIIYOOEJQOCQO-UHFFFAOYSA-N 279.339 2.991 10 50 CFCA COc1ccccc1[C@@H]1CC(c2cc(F)ccc2O)=NN1 552912 WVENHQIHNLWYFN-ZDUSSCGKSA-N 286.306 2.979 10 50 CFCA biogenic O=[N+]([O-])c1ccc([C@H]2CN[C@H](c3ccccc3O)O2)cc1 19798886 PBOFWEIDAMJOSD-CABCVRRESA-N 286.287 2.660 10 50 CFCA CCCc1cc(=O)oc2c(CN(C)C)c(O)ccc12 489144 NLNXDAFYJKVSNA-UHFFFAOYSA-N 261.321 2.513 10 50 CFCA biogenic C[C@@H]1Nc2c(C(=O)O)ccc([N+](=O)[O-])c2[C@@H]2C=CC[C@@H]12 15685116 XDEAZJBQCHGLHV-XHNCKOQMSA-N 274.276 2.767 10 50 CFCA CCN1C(=O)/C(=C\c2cncn2C(C)C)SC1=S 585136141 SLBJNTUXLJFGQQ-BJMVGYQFSA-N 281.406 2.685 10 50 CFCA CCOC(=O)c1cc(CC(=O)O)n(-c2ccccc2)c1C 22017171 XZWXNGQOLBONQM-UHFFFAOYSA-N 287.315 2.590 10 50 CFCA O=C(NCc1cccc(O)c1O)[C@@H]1C[C@H]1C1CCCCC1 952991969 GGGPIEFEEZQAMR-UONOGXRCSA-N 289.375 2.930 10 50 CFCA Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1 4244028 LLJIWNOWJDHUON-UHFFFAOYSA-N 285.366 2.730 10 50 CFCA CC1=NN(c2ccccc2)C(=O)/C1=C1/CCCCCN1 100717226 BFJVDHAROMEUSF-PFONDFGASA-N 269.348 2.827 10 50 CFCA C[C@H]1CN(c2ccc(OC(F)(F)F)cc2)C[C@@H](C)N1 95496317 XQMAEZIPLCUNLL-AOOOYVTPSA-N 274.286 2.772 10 50 CFCA COc1cccc(/C=C2\SC(N3CCCC3)=NC2=O)c1 13634255 QYZPUFHRQWNBKM-RAXLEYEMSA-N 288.372 2.761 10 50 CFCA C[C@H]1SC(=S)N(c2ccc(N(C)C)cc2)C1=O 1155596 ZNJUPDPWCGISEZ-MRVPVSSYSA-N 266.391 2.506 10 50 CFCA CN1CCc2cc(CN3CCC[C@@H]3Cn3ccnc3)ccc21 170603121 HAFKJWYOXHROQD-QGZVFWFLSA-N 296.418 2.540 10 50 CFCA O=C1N=C(N2CCCC2)S/C1=C\c1ccccc1 63396 NCOCAGRFFOZEMD-BENRWUELSA-N 258.346 2.753 10 50 CFCA COc1ccc([N+](=O)[O-])cc1NCc1ccccc1O 1514069 LABFBJQFAGQKHP-UHFFFAOYSA-N 274.276 2.921 10 50 CFCA Oc1ccc(-c2ccccc2)cc1CN1CCOCC1 19313380 PHJXERQRCZRIMZ-UHFFFAOYSA-N 269.344 2.891 10 50 CFCA Oc1c(F)cccc1CN[C@H]1CCO[C@]2(CCSC2)C1 272411132 KVWVDPKQVVACHO-SWLSCSKDSA-N 297.395 2.676 10 50 CFCA COc1ccc(/C=C2\SC(=S)N(C)C2=O)cc1 1199578 FKFMMSOHYHLUCK-YFHOEESVSA-N 265.359 2.526 10 50 CFCA Cc1ccc(NC(=O)[C@@]23CC[C@@](C)(C(=O)C2=O)C3(C)C)cc1 6702579 LNWJFSDYISLFCA-ZWKOTPCHSA-N 299.370 2.898 10 50 CFCA COC(=O)c1ccccc1-n1c(C)cc(C=O)c1C 454451 LNXNZQRRMQVGGF-UHFFFAOYSA-N 257.289 2.693 10 50 CFCA CC(C)(N)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O 5481620 RKYLDOXFRUCEGA-UHFFFAOYSA-N 280.327 2.569 10 50 CFCA CC1=NN(c2ccccc2)C(=O)/C1=C\c1cccnc1 13302461 LRRQFRJWTWBUQO-GDNBJRDFSA-N 263.300 2.888 10 50 CFCA COc1ccc(/C=C2\SC(=O)NC2=S)cc1 13658668 IEEHZFBXMTTZLA-TWGQIWQCSA-N 251.332 2.820 10 50 CFCA Oc1ccc(/N=N/c2ccccc2-c2nn[nH]n2)c(O)c1 6474232 SRUNSHZEEZKOTP-CCEZHUSRSA-N 282.263 2.693 10 50 CFCA Oc1ccc(F)cc1CN[C@@H]1CCO[C@@H](C2CC2)C1 1321184941 LWSHKTHLUSJPNE-UKRRQHHQSA-N 265.328 2.579 10 50 CFCA O=c1cc(-c2cc(O)c(O)c(O)c2)oc2ccccc12 14807381 YKIGTAPSUMVDNX-UHFFFAOYSA-N 270.240 2.577 10 50 CFCA in-vitro CC(C)(C)c1ccc(CN2CC=C[C@@H](C(=O)O)C2)c(O)c1 2325792674 COUAQAXQJNKWIY-CYBMUJFWSA-N 289.375 2.762 10 50 CFCA CCOC(=O)c1[nH]c2ccccc2c1/N=N/N(C)C 100210315 DMDLMTDOGVTQTA-FOCLMDBBSA-N 260.297 2.905 10 50 CFCA CCN(CC)CCN(CC)Cc1ccc(N(C)C)cc1 22027367 CJIZZPMPFZIMFF-UHFFFAOYSA-N 277.456 2.916 10 50 CFCA C[C@@H](c1ccccc1O)n1ccnc1-c1cnc[nH]1 1875247600 MCVLHAJEMRVZHC-JTQLQIEISA-N 254.293 2.588 10 50 CFCA CCOC(=O)c1c(C)oc2cc(CN(C)C)c(O)cc12 227097 LDUWQTQOMRXQRJ-UHFFFAOYSA-N 277.320 2.685 10 50 CFCA CCOC(=O)c1cc(C)n(-c2cccc(C(=O)O)c2)c1C 32919497 DBIBUFQOGDQCLR-UHFFFAOYSA-N 287.315 2.969 10 50 CFCA CCN1C(=O)/C(=C\c2ccc(O)cc2)SC1=S 4477965 MTLAHEBWVKXBAW-JXMROGBWSA-N 265.359 2.613 10 50 CFCA O=c1cc(-c2ccc(O)c(O)c2O)oc2ccccc12 97439024 JJAXTFSPCLZPIW-UHFFFAOYSA-N 270.240 2.577 10 50 CFCA in-vitro CN(Cc1cc(F)ccc1O)CC1(CO)CCCC1 67921788 AMAHPQWIXFBKMD-UHFFFAOYSA-N 267.344 2.516 10 50 CFCA COc1cc([N+](=O)[O-])ccc1NCc1ccccc1O 3899179 QGARNMFKWNYXAB-UHFFFAOYSA-N 274.276 2.921 10 50 CFCA COc1cccc(CN2CCc3ccccc3C2)c1O 4988098 PDTWQCNZTZEEIZ-UHFFFAOYSA-N 269.344 2.959 10 50 CFCA Cc1ccc(S(=O)(=O)Nc2ccc(O)cc2)cc1 134044 GMOBYFRCKHKXDW-UHFFFAOYSA-N 263.318 2.501 10 50 CFCA in-vitro O=C(NCc1cccc(O)c1O)[C@@H]1C[C@@H]1C1CCCCC1 952991970 GGGPIEFEEZQAMR-ZIAGYGMSSA-N 289.375 2.930 10 50 CFCA COc1cccc(/C=C2\SC(=S)N(C)C2=O)c1 4015002 OSEQJMTWKHYMAC-YFHOEESVSA-N 265.359 2.526 10 50 CFCA CC(C)c1cc(NCc2cccc(O)c2O)ncn1 1616039468 XMWRYSDCWXKERZ-UHFFFAOYSA-N 259.309 2.623 10 50 CFCA CC[C@H](N[C@@H]1CCCC[C@@H]1C(=O)NC)c1ccccc1O 156817468 MEGVWQYWCCYYOG-SOUVJXGZSA-N 290.407 2.738 10 50 CFCA O=[N+]([O-])c1ccc([C@H]2CN[C@@H](c3ccccc3O)O2)cc1 19798884 PBOFWEIDAMJOSD-HUUCEWRRSA-N 286.287 2.660 10 50 CFCA CCOC(=O)c1sc2c(nc3ccc(C)cn32)c1O 45027526 NMLYGIYJCBNQPG-UHFFFAOYSA-N 276.317 2.740 10 50 CFCA CCN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)SC1=S 4579056 XCNKVWYLWGAVOO-JXMROGBWSA-N 294.357 2.816 10 50 CFCA CCOc1cccc2c1N[C@H](C(=O)O)[C@H]1CC=C[C@@H]21 216194292 GRFQAIBGNQTAEC-CHIMOYNISA-N 259.305 2.624 10 50 CFCA Oc1ccc(F)cc1CN[C@H]1CCO[C@@H](C2CC2)C1 1321184937 LWSHKTHLUSJPNE-DZGCQCFKSA-N 265.328 2.579 10 50 CFCA COC(=O)c1ccc2c3c(onc13)-c1ccccc1C2=O 290535 VTZHHJWRJNBRND-UHFFFAOYSA-N 279.251 2.826 10 50 CFCA COc1ccccc1-c1noc(-c2cccc(O)c2O)n1 126853621 YGYDOQDQXQONDN-UHFFFAOYSA-N 284.271 2.823 10 50 CFCA Oc1ccc(F)cc1CN1CC[C@@H](Cc2ccncc2)C1 378637758 OKCSHOCWIQGADE-AWEZNQCLSA-N 286.350 2.991 10 50 CFCA Cc1cc2oc(=O)cc(C)c2c(O)c1CN1CCCC1 20412228 ZLKLDTYJRRJRBY-UHFFFAOYSA-N 273.332 2.711 10 50 CFCA biogenic Cc1ccc(NS(C)(=O)=O)c(C(=O)c2ccccc2)c1 619881 HTPJXSROCRDZLB-UHFFFAOYSA-N 289.356 2.598 10 50 CFCA CN(C)c1ccc([C@@H]2NCC[C@]3(O)CCCC[C@@H]23)cc1 15799410 CJWFTHZGKMRDJR-YESZJQIVSA-N 274.408 2.708 10 50 CFCA in-vitro COc1ccc(N2CCOCC2)c(NC(=O)C(C)(C)C)c1 12381314 KZKKTQSFXSSMQC-UHFFFAOYSA-N 292.379 2.516 10 50 CFCA Cc1ccc(C(=O)C(=O)c2ccccc2)cc1[N+](=O)[O-] 3132327 JWRFKIOVIXSJAH-UHFFFAOYSA-N 269.256 2.969 10 50 CFCA Fc1ccc2nc(CNCc3ccc4c(c3)CCO4)[nH]c2c1 952868180 COIGTNSKZBYSKH-UHFFFAOYSA-N 297.333 2.927 10 50 CFCA CC1CCN(c2ccc([C@H](C)NS(C)(=O)=O)cc2)CC1 71376127 QTTMPEPCFMEEIY-ZDUSSCGKSA-N 296.436 2.533 10 50 CFCA CCC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O 4151779 HZOXIFJYTCXYET-UHFFFAOYSA-N 279.295 2.811 10 50 CFCA CN1C(=O)/C(=C/C2=Cc3ccccc3OC2)SC1=S 2533355 SBTXKJSMZVPDEP-GHXNOFRVSA-N 289.381 2.836 10 50 CFCA Cc1ccc(C=C2C(=O)OC3(CCCCC3)OC2=O)o1 2532372 ZYUYORXROCXAFI-UHFFFAOYSA-N 276.288 2.732 10 50 CFCA O=C1NN=CC1=CNc1ccc(Oc2ccccc2)cc1 2053528413 CPAGAGPFFPKQTA-UHFFFAOYSA-N 279.299 2.890 10 50 CFCA CCOC(=O)c1sc2nc3c(cc2c1N)CCC3 207135 OIUVBEVNLBCGLH-UHFFFAOYSA-N 262.334 2.544 10 50 CFCA COc1cccc(-n2c(C)cc(CC(=O)O)c2C)c1 3630628 BMEJSSRLGVPEHW-UHFFFAOYSA-N 259.305 2.730 10 50 CFCA C=CC(=O)N(Cc1ccccc1O)Cc1ccccc1O 1875375954 KJZJXRQYCZIWLB-UHFFFAOYSA-N 283.327 2.813 10 50 CFCA CCCOc1ccc(/C=C2\SC(=S)NC2=O)cc1 14167425 TYZXNQHPXCWTCN-FLIBITNWSA-N 279.386 2.964 10 50 CFCA CCC[C@H](C(=O)c1ccc(O)c(O)c1)N1CCCC1 13682135 KKTUFJIEHNEGDF-GFCCVEGCSA-N 263.337 2.545 10 50 CFCA in-vitro CSc1nnc2c(n1)OC=Nc1ccc(Cl)cc1-2 618274 QZBYVRJLWSUTDN-UHFFFAOYSA-N 278.724 2.966 10 50 CFCA CC1(C)CC(NCc2ccccc2O)CC(C)(C)N1 89481 ISXGYJNEVXELQL-UHFFFAOYSA-N 262.397 2.791 10 50 CFCA S=C(c1ccc(-c2ccccc2)o1)N1CCOCC1 146927 YEWGHIDTMIXCDK-UHFFFAOYSA-N 273.357 2.954 10 50 CFCA O=C1C(=O)c2cccc([N+](=O)[O-])c2-c2ccccc21 1706117 ZJQSMTNUXDRCDQ-UHFFFAOYSA-N 253.213 2.641 10 50 CFCA CN(C)c1ccc(/C=C2\N=C(c3ccco3)OC2=O)cc1 51548 LOMXCPKWRVIZDN-RAXLEYEMSA-N 282.299 2.690 10 50 CFCA Cc1ccccc1OCC(=O)Nc1ccc(N)cc1 190242 QBTHHXSZCPVATJ-UHFFFAOYSA-N 256.305 2.595 10 50 CFCA O=c1c(-c2ccc(O)c(O)c2)coc2cc(O)ccc12 391976 DDKGKOOLFLYZDL-UHFFFAOYSA-N 270.240 2.577 10 50 CFCA endogenous,in-man Cc1c(C(=O)NC[C@H]2CCOC2)n(C)c2c(C)cccc12 426582853 QSPJBJLSKBUCJO-CYBMUJFWSA-N 286.375 2.561 10 50 CFCA COc1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1O 361243 NSTWIJUACGHBIU-UHFFFAOYSA-N 293.344 2.510 10 50 CFCA C[C@H](N[C@H](CO)Cc1ccc(F)cc1)c1ccccc1O 272892149 SSTIMZLATRCNTF-WFASDCNBSA-N 289.350 2.786 10 50 CFCA COC(=O)c1ccc(-n2c(C)cc(C=O)c2C)cc1 1410506 ILWHGQULIVXXKH-UHFFFAOYSA-N 257.289 2.693 10 50 CFCA in-vitro CC(=O)Oc1ccc(/C=C2\SC(S)=NC2=O)cc1 4106398 HKHCIEHUYXZTHL-POHAHGRESA-N 279.342 2.512 10 50 CFCA CCN(CC)c1ccc(CN2CCC[C@@H](CO)C2)cc1 757300 ZHBKSQVEVGBEPO-MRXNPFEDSA-N 276.424 2.737 10 50 CFCA CCOC(=O)[C@@H]1CCCCN1Cc1cc(Cl)ccc1O 4988120 KUBBNQREZPYWIB-ZDUSSCGKSA-N 297.782 2.963 10 50 CFCA O=c1cc(-c2ccccc2)c2cc(O)c(O)cc2o1 186764 TZRNJQYCOSMOJS-UHFFFAOYSA-N 254.241 2.871 10 50 CFCA biogenic,in-vitro O=C1NC(=S)S/C1=C\C=C\c1cccs1 19851348 FUEBOGRXADAKBX-ZWGQKFFPSA-N 253.373 2.793 10 50 CFCA CCOC(=O)C1CCN(Cc2ccc(N(C)C)cc2)CC1 238460 CMZWPHXJBDKOEM-UHFFFAOYSA-N 290.407 2.528 10 50 CFCA CCOC(=O)c1sc2nc3c(cc2c1N)CCCC3 3880202 UUWREXAUAJWKFE-UHFFFAOYSA-N 276.361 2.934 10 50 CFCA COCCn1c(CCC(=O)O)ccc1-c1ccccc1 2871842 WEIYXVJWDHERHM-UHFFFAOYSA-N 273.332 2.819 10 50 CFCA CC(=O)CC1(c2ccccc2)C(=O)c2ccccc2C1=O 2170642 FFLCQRKZAAYDQA-UHFFFAOYSA-N 278.307 2.983 10 50 CFCA CN1CCN(c2ccc(-c3nccn3C3CC3)cc2)CC1 1875240143 JSJKMZLNYOWDTA-UHFFFAOYSA-N 282.391 2.637 10 50 CFCA COc1cc2ncnc(Nc3ccc(N)cc3)c2cc1OC 95589255 FCQHLBNBKHUZIB-UHFFFAOYSA-N 296.330 2.973 10 50 CFCA CN(Cc1ccc(N(C)C)cc1)C[C@@H](O)c1ccccc1 212988 MGHZLJPJHULQJJ-GOSISDBHSA-N 284.403 2.918 10 50 CFCA Cc1cc(C=O)c(C)n1-c1ccc(O[C@H](C)C(=O)O)cc1 527362 NNWLCURZXVIPEC-GFCCVEGCSA-N 287.315 2.759 10 50 CFCA COc1cccc(O)c1[C@@H](C)NCCCC1(O)CCC1 1615588922 UTEFFZCLIFOQOC-GFCCVEGCSA-N 279.380 2.747 10 50 CFCA CC(C)(C)N1C(=O)NC(=O)/C(=C\C=C\c2ccccc2)C1=O 1265037 AWWKYNVHSYDNIK-CWOSXULZSA-N 298.342 2.503 10 50 CFCA Nc1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 2025679 LFVYDUHHPGRLAT-UHFFFAOYSA-N 275.220 2.878 10 50 CFCA Cc1cccc2nc3c(nc12)C(=O)c1ccccc1C3=O 2824416 WHZXMNQYBKXRMU-UHFFFAOYSA-N 274.279 2.714 10 50 CFCA CN1Cc2sccc2[C@@H](c2ccc(O)c(O)c2)C1 25758422 SYHALWYYSDMSLE-LLVKDONJSA-N 261.346 2.737 10 50 CFCA N=C1NC(=O)/C(=C/c2ccc(N3CCCCC3)cc2)S1 23128359 RUOHQPOQJOQCFV-RAXLEYEMSA-N 287.388 2.816 10 50 CFCA COc1ccc(N2CCN(CCCSC)[C@@H](C)C2)cc1 72168303 FZHPKJRDDJMVEO-AWEZNQCLSA-N 294.464 2.959 10 50 CFCA O=C(NCc1nccc2ccccc12)c1cccc(O)c1O 192933303 MEBHEGNQVCTRSF-UHFFFAOYSA-N 294.310 2.576 10 50 CFCA CCOc1cccc2c1N[C@H](C(=O)O)[C@@H]1CC=C[C@H]21 4234945 GRFQAIBGNQTAEC-UDZFHETQSA-N 259.305 2.624 10 50 CFCA OCCN(Cc1cccs1)Cc1cc(F)ccc1O 67755912 QOSWDUCNQLYNFO-UHFFFAOYSA-N 281.352 2.587 10 50 CFCA COc1cccc(CN(C)[C@H](C)Cc2ccccn2)c1O 65395140 IFAIRVLRBVVQPL-CYBMUJFWSA-N 286.375 2.859 10 50 CFCA COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(C=O)c1C 450661 ONIRZVKISZMQGR-UHFFFAOYSA-N 274.276 2.823 10 50 CFCA Nc1ccc(CNC(=O)OCc2ccccc2)cc1 2580931 YILCBSAIBMIFQA-UHFFFAOYSA-N 256.305 2.695 10 50 CFCA in-vitro COC(=O)/C(=C/c1cc(OC)c(OC)c(OC)c1)N=[N+]=[N-] 109124098 DXGCTEJSGXDUNK-UITAMQMPSA-N 293.279 2.537 10 50 CFCA Cc1ccccc1CC(=O)c1ccc(O)c(CN(C)C)c1O 25583629 MKJMLBQFHLEAFH-UHFFFAOYSA-N 299.370 2.893 10 50 CFCA Oc1ccc(-c2cnccn2)cc1CNC1CCCC1 12035647 HYRIKETZLJVVLU-UHFFFAOYSA-N 269.348 2.881 10 50 CFCA Cc1ccc(C)n1-c1ccc(C(=O)N2CCOCC2)cc1 808380 HBROJAKNKRJUDJ-UHFFFAOYSA-N 284.359 2.567 10 50 CFCA C[C@@H]1Nc2c(C(=O)O)ccc([N+](=O)[O-])c2[C@H]2C=CC[C@@H]12 12384961 XDEAZJBQCHGLHV-CIUDSAMLSA-N 274.276 2.767 10 50 CFCA Cc1ccsc1/C=C1/SC(=S)N(C)C1=O 1067939 FOZZKBCAGWCCOO-VMPITWQZSA-N 255.389 2.888 10 50 CFCA Cc1ccc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1 72194126 SGJBBZJXMHBECV-UHFFFAOYSA-N 284.267 2.885 10 50 CFCA C[C@H](N[C@@H](CO)Cc1ccoc1)c1cc(F)cc(F)c1O 2325794963 XYXYNBKCLKAAEC-JOYOIKCWSA-N 297.301 2.518 10 50 CFCA COc1ccc(N(C)CCNC(=O)Nc2ccccc2)cc1 72115507 DIYRPGZRFJIVHV-UHFFFAOYSA-N 299.374 2.953 10 50 CFCA COc1ccc(N2CCN(c3ccc(C)nn3)[C@H](C)C2)cc1 108038315 BLVXDVZJGYAINO-CQSZACIVSA-N 298.390 2.509 10 50 CFCA Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1 35342789 MIQPIUSUKVNLNT-UHFFFAOYSA-N 273.244 2.545 10 50 CFCA fda CC[C@H](N[C@@H]1CCc2nc(C)cn2C1)c1ccccc1O 155518217 VOYDZZPERZUGIS-HIFRSBDPSA-N 285.391 2.953 10 50 CFCA COc1ccc(O)c([C@@H](C)NCc2cnsc2)c1 687222424 PURIEIUPYQAJCS-SECBINFHSA-N 264.350 2.708 10 50 CFCA Cc1nc(N)sc1-c1csc(Nc2ncccn2)n1 3998698 FHVNBKUGDCJKHS-UHFFFAOYSA-N 290.377 2.691 10 50 CFCA CN(Cc1cccc2[nH]ccc12)C(=O)c1cccc(O)c1O 408514630 CHNPTSYKLVLRCX-UHFFFAOYSA-N 296.326 2.851 10 50 CFCA CC1=NN(c2ccccc2)C(=O)/C1=C(\N)Nc1ccccc1 584933396 YHVGCUJMTHUSDU-FOCLMDBBSA-N 292.342 2.692 10 50 CFCA COc1c(C)ccc2c1C(=O)c1ccccc1C2=O 5343165 MZFYROVNJMBHPG-UHFFFAOYSA-N 252.269 2.779 10 50 CFCA biogenic,in-vitro CCN1CCN(Cc2cc(Cl)cc(Cl)c2O)CC1 22586717 OGHSBGOGUFBBPZ-UHFFFAOYSA-N 289.206 2.837 10 50 CFCA CCN1C(=O)/C(=C/c2cccs2)SC1=S 1206138 UQCGTDHKIGBGNI-VURMDHGXSA-N 255.389 2.969 10 50 CFCA Oc1ccc(-c2csc(Nc3ncccn3)n2)cc1O 202220 AXEGYQIJLMUXKW-UHFFFAOYSA-N 286.316 2.755 10 50 CFCA Cc1nc2ccc(-c3ccnc4c3ccn4C)cn2n1 77470048 MDESDUBMLIKMJF-UHFFFAOYSA-N 263.304 2.591 10 50 CFCA [N-]=[N+]=NCCCC(=O)NCc1cccc(-c2ccccn2)n1 1875370390 NDFRYKOFWDRKOW-UHFFFAOYSA-N 296.334 2.850 10 50 CFCA O=c1c(-c2ccc(O)cc2)coc2c(O)c(O)ccc12 6093399 BMZFZTMWBCFKSS-UHFFFAOYSA-N 270.240 2.577 10 50 CFCA endogenous,in-man Cc1cnc(Sc2nccs2)c([N+](=O)[O-])c1 301457947 SUPVFANLXZQBRK-UHFFFAOYSA-N 253.308 2.906 10 50 CFCA CN(CCCO[C@@H]1CCCCO1)c1ccc2c(c1)OCO2 170595558 IAAOXFZTNBWZLM-MRXNPFEDSA-N 293.363 2.785 10 50 CFCA O=C(NCc1c(O)ccc2ccccc12)[C@@H]1CCCCO1 1615605889 PAFKYNAZZQZULL-INIZCTEOSA-N 285.343 2.731 10 50 CFCA Cn1c(NCc2ccccc2O)nc2ccccc21 111387 JMFPCHVLTFQTHZ-UHFFFAOYSA-N 253.305 2.891 10 50 CFCA CN1CCc2cc(OC[C@@H]3C[N@@]3Cc3ccccc3)ccc21 1875378657 IVWMRYGWQIZWAK-LAUBAEHRSA-N 294.398 2.942 10 50 CFCA Cc1cc(C(=O)NCc2cc(Cl)ccc2O)ccc1O 857548864 YCWGRGOUSCGXPJ-UHFFFAOYSA-N 291.734 2.990 10 50 CFCA Cc1ccc(O)c(C(N)(C(F)(F)F)C(F)(F)F)c1 22228658 UWVRKLRVFFGGIO-UHFFFAOYSA-N 273.176 2.979 10 50 CFCA O=C1C(=O)c2cccc([N+](=O)[O-])c2-c2c1cccc2[N+](=O)[O-] 4831560 MKNHPRWGHGSYFI-UHFFFAOYSA-N 298.210 2.549 10 50 CFCA O=C1NN(c2ccccc2)C(=O)/C1=C/c1cccc(Cl)c1 446656 QAAIELFZKPGHJG-GXDHUFHOSA-N 298.729 2.801 10 50 CFCA COC(=O)c1sc2nc(C)c(C)c(C)c2c1N 289325 DNCHEHSKQMFCER-UHFFFAOYSA-N 250.323 2.590 10 50 CFCA O=C1N=C(O)/C(=C\c2ccoc2)C(=O)N1c1ccccc1 87055 FZEKARQRBCLVKV-XYOKQWHBSA-N 282.255 2.786 10 50 CFCA CC(=O)Nc1ccc(-n2c(C)ccc2C)c(C(=O)O)c1 4638842 OQLWKWMHQJQVEW-UHFFFAOYSA-N 272.304 2.751 10 50 CFCA Cc1ccc(C[C@@H](CO)N[C@H](C)c2ccccc2O)cc1 191590539 LEUMUNIPEADMBV-ZBFHGGJFSA-N 285.387 2.955 10 50 CFCA CCN1C(=O)/C(=C\c2cccs2)SC1=S 5201158 UQCGTDHKIGBGNI-SOFGYWHQSA-N 255.389 2.969 10 50 CFCA COCCN1C(=O)/C(=C/c2sccc2C)SC1=S 2673067 MGJBZKYPWBCRRQ-YFHOEESVSA-N 299.442 2.904 10 50 CFCA CN(C)c1ccc([C@@H]2NCC[C@@]3(O)CCCC[C@@H]23)cc1 5797937 CJWFTHZGKMRDJR-ULQDDVLXSA-N 274.408 2.708 10 50 CFCA in-vitro CN(C)c1ccc(/C=C/[N+](=O)[O-])cc1Br 476982 QPADCSSBYXBDTM-AATRIKPKSA-N 271.114 2.763 10 50 CFCA O=C(NCc1ccc(N2CCCC2)cc1)c1ccco1 13669341 UBQUYULMLMEFGK-UHFFFAOYSA-N 270.332 2.810 10 50 CFCA Cc1nn(-c2ccccc2)c2c1C(=O)C(=O)C(C)(C)C2 2868823 TYUAMDYNAIITCD-UHFFFAOYSA-N 268.316 2.515 10 50 CFCA CC1=NN(c2ccccc2)C(=O)/C1=C/C=C/C=C/N(C)C 4117692 DRFYKMQMGSHPPW-XYNPZBRDSA-N 281.359 2.967 10 50 CFCA C[C@@H](Oc1ccccc1)C(=O)NCc1ccc(N(C)C)cc1 21935443 KJBVLZCFPMJSGD-CQSZACIVSA-N 298.386 2.836 10 50 CFCA Cc1cc[nH]c1C(=O)N1CC=C(c2ccc(N(C)C)cc2)C1 366686893 VJDIMGAUXXEGQB-UHFFFAOYSA-N 295.386 2.929 10 50 CFCA C[C@H](Cc1ccccc1)NC(=O)Cc1ccc(N)cc1 614 GMFDXWRIUBOPIY-CYBMUJFWSA-N 268.360 2.559 10 50 CFCA COc1ccc([C@H]2CC(c3ccccc3O)=NN2)cc1 378869 GVWZHAYQJIVQSO-CQSZACIVSA-N 268.316 2.840 10 50 CFCA COc1ccc(C2=NN[C@@H](c3ccccc3F)C2)c(O)c1 462697 RTDJHOYAMZBQOC-CQSZACIVSA-N 286.306 2.979 10 50 CFCA CC(=O)N1N=C(c2ccccc2O)C[C@H]1c1ccco1 4488456 VKKOPGVFFDIYFA-ZDUSSCGKSA-N 270.288 2.683 10 50 CFCA Cc1ccc(C(=O)N2CCN(c3ccc(N)cc3)CC2)cc1 525957 ZYMGFBUOTQVAEV-UHFFFAOYSA-N 295.386 2.540 10 50 CFCA CCc1cc2c(N)c(C(=O)OC)sc2nc1C 614429 ICTWJLCKMSXECU-UHFFFAOYSA-N 250.323 2.536 10 50 CFCA Cc1cc(C=C2C(=O)OC3(CCCC3)OC2=O)oc1C 2532412 PIKWPHOMEISQIB-UHFFFAOYSA-N 276.288 2.650 10 50 CFCA Cc1cc(N2CCCC2)c(F)cc1/C=C\[N+](=O)[O-] 4739784 CTHWWNOHSNCVQW-DAXSKMNVSA-N 250.273 2.982 10 50 CFCA O=C(NCCc1ccc(O)c(O)c1)c1ccoc1C1CC1 253395458 LQQNBSCNDMBVLA-UHFFFAOYSA-N 287.315 2.541 10 50 CFCA CCN(CCN(C)C)Cc1cc(-c2cccnc2)ccc1O 20211353 HLWFSGULZMJZKN-UHFFFAOYSA-N 299.418 2.838 10 50 CFCA Cc1ccc(C[C@H](CO)N[C@H](C)c2ccccc2O)cc1 191590551 LEUMUNIPEADMBV-GDBMZVCRSA-N 285.387 2.955 10 50 CFCA O=S(=O)(O)NNc1ccc(N=Nc2ccccc2)cc1 254804518 TZKDKKHSIYNFRY-UHFFFAOYSA-N 292.320 2.821 10 50 CFCA O=CN1N=C(c2ccc(O)cc2)C[C@@H]1c1ccccc1 5234838 WYKSCGDOEFCOGO-MRXNPFEDSA-N 266.300 2.700 10 50 CFCA Oc1ccc([C@@H]2NN=C(Cc3ccccc3)S2)c(O)c1 275115 JBWCCYWQBNSWSH-OAHLLOKOSA-N 286.356 2.989 10 50 CFCA CCC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O 3895638 QVOLJYQLPZTXQR-UHFFFAOYSA-N 279.295 2.811 10 50 CFCA CC(=O)c1cc(C)n(-c2ccc(C(=O)O)cc2)c1C 9096356 KGJRYCFRNREEOJ-UHFFFAOYSA-N 257.289 2.995 10 50 CFCA CCOC(=O)c1[nH]c2ccc(OC)cc2c1/N=N/N(C)C 100505777 PWPFDOJSDHJUEG-WUKNDPDISA-N 290.323 2.914 10 50 CFCA CCc1cc(CN(C)Cc2cccc(OC)c2O)on1 65417380 RRWYJNUXMWSWRV-UHFFFAOYSA-N 276.336 2.583 10 50 CFCA CCO/C=C1/SC(=S)N(c2cccc(OC)c2)C1=O 4582776 DGHUOVYREWSAKJ-DHZHZOJOSA-N 295.385 2.938 10 50 CFCA COc1ccc(C2=NN[C@H](c3ccccc3F)C2)c(O)c1 462698 RTDJHOYAMZBQOC-AWEZNQCLSA-N 286.306 2.979 10 50 CFCA O=C1N=C(O)/C(=C\c2ccco2)C(=O)N1c1ccccc1 179008 NRTWAQJCJBUTAG-FMIVXFBMSA-N 282.255 2.786 10 50 CFCA CCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S 4477990 UWAJFPFIPIAGLR-IZZDOVSWSA-N 293.369 2.636 10 50 CFCA Cc1cc(C=O)c(C)n1-c1ccc(N2CCOCC2)cc1 335768 PFOXQLZTWLCEMI-UHFFFAOYSA-N 284.359 2.743 10 50 CFCA COc1ccccc1NC(=S)NCc1ccccn1 8687586 FVFCDYVWYSHVFT-UHFFFAOYSA-N 273.361 2.577 10 50 CFCA Nc1ccc(Cn2cnc(C(=O)Nc3ccccc3)c2)cc1 71775335 RCLJWEDRVBMVID-UHFFFAOYSA-N 292.342 2.766 10 50 CFCA Cc1nc2c(c(NCc3cccc(O)c3O)n1)CCCC2 1616039407 VRQAVPBRPMTCAZ-UHFFFAOYSA-N 285.347 2.687 10 50 CFCA CC1(C)C(c2ccccc2)=[N+]([O-])[C@H](c2ccccc2O)N1O 2865164 WHHJIPZDQPPKOH-INIZCTEOSA-N 298.342 2.874 10 50 CFCA CCC(CC)C(=O)N1CCN(c2ccc(OC)cc2)CC1 6349587 QIDLUIKSOKFWQA-UHFFFAOYSA-N 290.407 2.780 10 50 CFCA Cc1cccc(C[C@H](CO)N[C@H](C)c2ccccc2O)c1 191609019 CFAXKCSCLYLISR-GDBMZVCRSA-N 285.387 2.955 10 50 CFCA CC[C@@H](NC[C@@H](O)C(C)(C)C)c1ccccc1O 155809809 AJPHWXIWMXEWSO-TZMCWYRMSA-N 251.370 2.840 10 50 CFCA CC(C)N1C(=O)/C(=C\c2ccco2)SC1=S 5049735 GOZYUCREJOZBEZ-RMKNXTFCSA-N 253.348 2.889 10 50 CFCA Cc1cccc(/C=C2/SC(=S)N(C)C2=O)c1O 1176075 PYTZCYHNFBUAMO-RMKNXTFCSA-N 265.359 2.532 10 50 CFCA O=C1N=C(N2CCCCC2)S/C1=C\c1cccnc1 373604 CBXYULXWBSRLEU-XFXZXTDPSA-N 273.361 2.538 10 50 CFCA CCCN1C(=O)/C(=C/c2ccco2)SC1=S 1165853 UUYMFYYAVUWMPT-CLFYSBASSA-N 253.348 2.891 10 50 CFCA CCc1c(C)nc(N)nc1N[C@H](C)c1ccccc1O 95359898 ZBGCJMRQRZUFOP-SNVBAGLBSA-N 272.352 2.808 10 50 CFCA CN1C(=O)/C(=C\c2cc(Cl)ccc2O)SC1=S 4973996 CPYVAMPSFBXPQA-WEVVVXLNSA-N 285.777 2.877 10 50 CFCA O=S(=O)(O)c1ccc(/N=N/N(O)c2ccccc2)cc1 22018660 LVPANEDTXBGDGD-BUHFOSPRSA-N 293.304 2.828 10 50 CFCA Cc1noc([C@@H](NCc2cc(F)c(F)cc2O)C(C)C)n1 1621575092 FXWAVBSPMGNJIV-ZDUSSCGKSA-N 297.305 2.849 10 50 CFCA Oc1ccc(Cl)cc1CN[C@H]1c2ccccc2C[C@@H]1O 848568043 WSRQOABYIPUFMX-HOTGVXAUSA-N 289.762 2.794 10 50 CFCA Cc1c(-c2ccccc2)[nH]c(-c2ccc(O)c(O)c2)[n+]1[O-] 389964 NFJPNAOQEZOBJL-UHFFFAOYSA-N 282.299 2.702 10 50 CFCA CC(C)CCNCc1ccc(N2CCC(O)CC2)c(F)c1 236733152 DGDMFRYAUAQNJV-UHFFFAOYSA-N 294.414 2.923 10 50 CFCA CC(C)(C(=O)c1ccc(O)c(O)c1)N1CCCCC1 96027162 DQJCAZOCXPHMBQ-UHFFFAOYSA-N 263.337 2.545 10 50 CFCA COc1ccc([C@@H]2CC(c3ccccc3O)=NN2)cc1 378870 GVWZHAYQJIVQSO-AWEZNQCLSA-N 268.316 2.840 10 50 CFCA Fc1ccc(NC(=S)NCc2ccccn2)c(F)c1 610386 RXDJAKLGBFITNN-UHFFFAOYSA-N 279.315 2.846 10 50 CFCA O=C1c2ccccc2C(=O)C12O[C@H]2c1ccccc1F 3123339 BCKRYHYDRFCHCZ-HNNXBMFYSA-N 268.243 2.715 10 50 CFCA Oc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@@H]1CC2 25758512 BGOQGUHWXBGXJW-RHSMWYFYSA-N 267.328 2.648 10 50 CFCA investigational Oc1ccccc1C1=NN[C@H](c2ccc(F)cc2)C1 5717192 XXUGSHBLOSJZGX-ZDUSSCGKSA-N 256.280 2.970 10 50 CFCA CC[C@H](N[C@@H]1CCCC[C@H]1C(=O)NC)c1ccccc1O 252537737 MEGVWQYWCCYYOG-QLFBSQMISA-N 290.407 2.738 10 50 CFCA CC(=O)[n+]1c(Cc2ccccc2)n(C)c2ccccc21 388818 IAWHYHGMIMHJLA-UHFFFAOYSA-N 265.336 2.717 10 50 CFCA C[C@H](NC(=O)Cc1ccc(O)c(O)c1)[C@H]1C[C@H]2CC[C@H]1C2 1615001935 NPBNTAVFROZAPL-AUZPSNTRSA-N 289.375 2.581 10 50 CFCA COCCCN1C(=O)/C(=C\c2ccccc2)SC1=S 5905836 NJMUQDLGCRYUTA-ZRDIBKRKSA-N 293.413 2.924 10 50 CFCA Oc1cc(C(F)(F)F)ccc1CNCCCn1ccnc1 2325779178 MRPXNBMRVFXDHT-UHFFFAOYSA-N 299.296 2.787 10 50 CFCA COc1ccc(CNc2nc3ccccc3n2C)c(O)c1 285510 RSTMPUDLQGLADR-UHFFFAOYSA-N 283.331 2.900 10 50 CFCA Cc1ccc(C=C2C(=O)OC(C)(C(C)(C)C)OC2=O)o1 544604 MJYOKMZSGOKXAL-UHFFFAOYSA-N 278.304 2.834 10 50 CFCA Cc1ccc(-n2c(C)cc(/C=C3/NC(=O)NC3=O)c2C)cc1 110574 UTFJAGULVKXJSH-OQLLNIDSSA-N 295.342 2.583 10 50 CFCA COc1ccc(/C=C2\SC(=S)N(C)C2=O)cc1OC 1192310 BSGXFHUOCKQPHZ-XFFZJAGNSA-N 295.385 2.535 10 50 CFCA C[C@@H](N[C@H](CO)Cc1ccoc1)c1cc(F)cc(F)c1O 2325794964 XYXYNBKCLKAAEC-SKDRFNHKSA-N 297.301 2.518 10 50 CFCA O=C1c2ccccc2C(=O)c2oc(-c3cccnc3)nc21 214492268 DOYPPVCQHGJUBC-UHFFFAOYSA-N 276.251 2.512 10 50 CFCA CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccco1 22108453 MVPIRFIRHBPBTQ-ZROIWOOFSA-N 296.282 2.784 10 50 CFCA CN(C)c1ccc([C@@H]2NCC[C@]3(O)CCCC[C@H]23)cc1 2576547 CJWFTHZGKMRDJR-IXDOHACOSA-N 274.408 2.708 10 50 CFCA in-vitro O=C1NN(c2ccccc2)C(=O)/C1=C\C=C\c1ccccc1 16671040 SKSMGGZDZVNZLE-SBFJKYRKSA-N 290.322 2.704 10 50 CFCA CCN1C(=O)/C(=C/c2cc(C)n(C)c2C)SC1=S 1162058 ZWAVUNOLBUFTGD-XFFZJAGNSA-N 280.418 2.863 10 50 CFCA CN(C)/C=C1/C(=O)N(c2ccccc2)N=C1c1ccccc1 31554488 CDHLHRHJQPAXLI-DTQAZKPQSA-N 291.354 2.883 10 50 CFCA O=c1oc2c(CN3CCCC3)c(O)ccc2c2c1CCC2 118327 XCHZXOAINJSZCY-UHFFFAOYSA-N 285.343 2.583 10 50 CFCA biogenic Oc1ccccc1CN1CCN(Cc2ccccc2)CC1 22586720 UNQREPXQZNBLKO-UHFFFAOYSA-N 282.387 2.710 10 50 CFCA CCN1C(=O)/C(=C\c2ccc(C)cc2)C(C(=O)OC)=C1C 229648 RILSFAWWWYSCKZ-UVTDQMKNSA-N 285.343 2.688 10 50 CFCA CCN(CC)/N=N/c1c(C)n(C)n(-c2ccccc2)c1=O 282217 SXBYTWVXKHHING-WUKNDPDISA-N 287.367 2.825 10 50 CFCA O=C1N=C(N2CCCCC2)S/C1=C\c1ccco1 2479662 MMKZLNXSJAGPGT-LUAWRHEFSA-N 262.334 2.736 10 50 CFCA CN1C(=O)/C(=C/C=C/c2ccco2)SC1=S 1804851 TXSBXVQHBRKRBC-RXXVAJQJSA-N 251.332 2.667 10 50 CFCA CCN1C(=O)/C(=C\c2ccc(OC)c(O)c2)SC1=S 4714570 FNSPIYWXLTXJCK-YRNVUSSQSA-N 295.385 2.622 10 50 CFCA CCN1C(=O)/C(=C\c2ccc(C=O)cc2)SC1=S 5008573 YBNKADUMLCYNBY-YRNVUSSQSA-N 277.370 2.720 10 50 CFCA C/C(NCc1ccccc1Cl)=C1\SC(=S)NC1=O 5454751 SPTSVOCJBDXNLW-JXMROGBWSA-N 298.820 2.809 10 50 CFCA O=C1/C(=C\c2ccccc2O)SC(=S)N1C1CC1 1560665 HHRAYWOPISCVDU-YRNVUSSQSA-N 277.370 2.756 10 50 CFCA OC1CCN(c2ccc(CN3CCC=C(F)C3)cc2)CC1 583651817 UBBMPWNZOYBTQO-UHFFFAOYSA-N 290.382 2.707 10 50 CFCA COc1ccc(O)c([C@H](C)NC[C@@H]2CCSC2)c1 228558298 BNIWOVRHDHNZMA-QWRGUYRKSA-N 267.394 2.805 10 50 CFCA O=C1C[C@H](c2ccccc2)Oc2cc(O)c(O)c(O)c21 14806959 GPDJGLOROGNHJD-LLVKDONJSA-N 272.256 2.510 10 50 CFCA biogenic,in-vitro Oc1ccccc1CN1CCN(c2ccccc2F)CC1 23281411 UKFFZRJWKMGMTJ-UHFFFAOYSA-N 286.350 2.854 10 50 CFCA CN(C)c1ccc2c(c1)C(=O)c1ccccc1C2=O 3880328 GEJKTZQVPRSZAN-UHFFFAOYSA-N 251.285 2.528 10 50 CFCA CN(C)c1ccc(CNC[C@@H](O)c2ccccc2)cc1 35539896 MBKKQBCPOLHWAT-QGZVFWFLSA-N 270.376 2.576 10 50 CFCA Cc1cc(C(=O)O)ccc1-n1c(C)cc(C=O)c1C 309064 GUIKDEPKXYMZGF-UHFFFAOYSA-N 257.289 2.913 10 50 CFCA Nc1ccc(N2CCn3c(nc4ccccc43)C2)cc1 19855264 DEPNCHLDQLRUAR-UHFFFAOYSA-N 264.332 2.639 10 50 CFCA CCN1C(=O)/C(=C\c2cccc(OC)c2)SC1=S 4714571 ORGUKGCVPXVCJP-DHZHZOJOSA-N 279.386 2.916 10 50 CFCA COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1ccccc1Cl 66253 GTHSMPNJCGYKNR-FLIBITNWSA-N 291.734 2.642 10 50 CFCA O=C1CSC(=S)N1c1cccc(Br)c1 1045799 DUIMUFXGBKDROV-UHFFFAOYSA-N 288.191 2.814 10 50 CFCA Oc1c(Cl)cc(Cl)cc1[C@H]1NCCc2[nH]cnc21 65406917 JWJUHSACKSXFHV-SNVBAGLBSA-N 284.146 2.657 10 50 CFCA Oc1ccccc1CN1CC[C@H](Cc2ccncc2)C1 378626944 AFMWUNJQSUZESB-OAHLLOKOSA-N 268.360 2.852 10 50 CFCA CCCNC=C1C(=O)N(c2ccc(C)cc2)N=C1C 1857524833 XCBXXROJEDWVFW-UHFFFAOYSA-N 257.337 2.601 10 50 CFCA Cc1c(C(=O)NC[C@@H]2CCOC2)n(C)c2c(C)cccc12 426582854 QSPJBJLSKBUCJO-ZDUSSCGKSA-N 286.375 2.561 10 50 CFCA O=C1N=C(N2CCCCC2)S/C1=C/c1ccc(O)cc1 63609 QGFIQSBGUAYOSQ-JLHYYAGUSA-N 288.372 2.848 10 50 CFCA C[C@H](Cc1ccc(N)cc1)NC(=O)Cc1ccccc1 670419700 UGOWTLUPAJFIHM-CYBMUJFWSA-N 268.360 2.559 10 50 CFCA COc1ccc(N2CCN(C(=O)CC(C)(C)C)CC2)cc1 12381424 LEJWVTOQGLNGEE-UHFFFAOYSA-N 290.407 2.780 10 50 CFCA COc1cccc(CN(C)[C@H](C)c2ccncc2)c1O 65384257 JSBWVDDTUJCSMP-GFCCVEGCSA-N 272.348 2.989 10 50 CFCA COc1ccccc1/C=C1\SC(N2CCCC2)=NC1=O 13547647 ILFIKSVXNWTHTH-RAXLEYEMSA-N 288.372 2.761 10 50 CFCA CN(Cc1ccccc1O)C[C@@H](O)c1ccc(F)cc1 111236230 NUNVJUGNVWDWHD-MRXNPFEDSA-N 275.323 2.697 10 50 CFCA COc1ccc([C@@H]2CC(c3ccccc3O)=NN2)cc1OC 378872 DDJHAHKEGGBFSH-ZDUSSCGKSA-N 298.342 2.848 10 50 CFCA COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1ccc(Cl)cc1 457332 CZMRBJJZPGRFKF-WQLSENKSSA-N 291.734 2.642 10 50 CFCA C[C@@H]1Nc2c(C(=O)O)ccc([N+](=O)[O-])c2[C@@H]2C=CC[C@H]12 822499904 XDEAZJBQCHGLHV-DJLDLDEBSA-N 274.276 2.767 10 50 CFCA CCN(C)c1ccc(/C=C2/SC(=S)NC2=O)cc1 1001227 WEQLUFZDSLWTAO-DHZHZOJOSA-N 278.402 2.632 10 50 CFCA C[C@H](N[C@H](CO)Cc1ccoc1)c1cc(F)cc(F)c1O 2325794962 XYXYNBKCLKAAEC-CABZTGNLSA-N 297.301 2.518 10 50 CFCA Cc1cccc(-n2c(C)cc(/C=C3/NC(=O)NC3=O)c2C)c1 110547 ZCVOMPOLGCGBMC-OQLLNIDSSA-N 295.342 2.583 10 50 CFCA CCN(CC)Cc1c(O)ccc2c(C)c(C)c(=O)oc12 5060955 IXBUYXRTSDLLTA-UHFFFAOYSA-N 275.348 2.957 10 50 CFCA C[C@@H](N[C@@H](CO)Cc1ccc(F)cc1)c1ccccc1O 272892145 SSTIMZLATRCNTF-IUODEOHRSA-N 289.350 2.786 10 50 CFCA COc1ccc2c(c1)c(=O)oc1cc(OCC(C)=O)ccc12 457416 PEGJQEQOSQAMSR-UHFFFAOYSA-N 298.294 2.923 10 50 CFCA CCN(CCO)c1ccc(/N=N/c2cc(C)n[nH]2)cc1 100674372 ZHDWXPJAMSZVEX-FBMGVBCBSA-N 273.340 2.952 10 50 CFCA O=C1N=C(N2CCCCC2)SC1=C1CCCC1 276511 HUIQGWKZWRFKRO-UHFFFAOYSA-N 250.367 2.930 10 50 CFCA Cc1nc(-n2cnnc2)ccc1-c1ccnc2c1ccn2C 72150812 QJMUTJDFEOACFI-UHFFFAOYSA-N 290.330 2.524 10 50 CFCA CN(C)c1ccc(Cn2nnc3ccccc32)cc1 5328590 PJTPPBJCNDZPFH-UHFFFAOYSA-N 252.321 2.546 10 50 CFCA Nc1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1 1393230 FQOITVYFRAXELU-UHFFFAOYSA-N 271.339 2.735 10 50 CFCA O=C1C(=O)c2cc([N+](=O)[O-])ccc2-c2ccc([N+](=O)[O-])cc21 1665750 NLYJKDKBQGPHLE-UHFFFAOYSA-N 298.210 2.549 10 50 CFCA CNC(=O)C[C@H](C)N(C)Cc1cc(C(C)(C)C)ccc1O 67678096 ORPBOCPNBAONHJ-LBPRGKRZSA-N 292.423 2.646 10 50 CFCA Oc1c(Cl)cc(Cl)cc1[C@@H]1NCCc2[nH]cnc21 65406918 JWJUHSACKSXFHV-JTQLQIEISA-N 284.146 2.657 10 50 CFCA CCOc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1 975156 ADVDDFOENILRDO-DHZHZOJOSA-N 279.386 2.916 10 50 CFCA Fc1ccccc1NC(=S)NCc1ccccn1 454588 DKEBLVLSFZGGFU-UHFFFAOYSA-N 261.325 2.707 10 50 CFCA O=C1NN=C(c2ccccc2)C1=CNc1ccc(F)cc1F 2041706322 YZAUNXQNVLORIX-UHFFFAOYSA-N 299.280 2.795 10 50 CFCA Cc1cccc(C)c1NC(=O)COc1ccc(N)cc1 8306767 RWTYHLXFEAOOCN-UHFFFAOYSA-N 270.332 2.903 10 50 CFCA Oc1ccc([C@@H]2NN=C(c3ccccc3)S2)c(O)c1 5682172 YRIVYSDZDIREQD-CQSZACIVSA-N 272.329 2.795 10 50 CFCA CN(C)c1ccc([C@@H]2NNC(=S)N2c2ccccc2)cc1 2532474 ASKYFESVHOOCRZ-OAHLLOKOSA-N 298.415 2.651 10 50 CFCA Cc1cc(-n2cnnc2)ncc1-c1ccnc2c1ccn2C 77354498 XNBKOHMDJIZUDJ-UHFFFAOYSA-N 290.330 2.524 10 50 CFCA COc1ccc(N2CCN(c3ccc(OC)cc3)C2)cc1 346540 YQOJZEKCTGJORS-UHFFFAOYSA-N 284.359 2.988 10 50 CFCA CN1C(=O)/C(=C\c2c[nH]c3ccccc23)SC1=S 19314180 YNQBKTWOKFTVNR-IZZDOVSWSA-N 274.370 2.999 10 50 CFCA COc1cccc(CNc2cccc3cn[nH]c23)c1O 4629485 KVDDUBLPDXFOJM-UHFFFAOYSA-N 269.304 2.889 10 50 CFCA CC(C)(C)OC(=O)N1CC[C@@H](Oc2ccc(N)cc2)C1 12957741 RYWQNZFJMSYAED-CYBMUJFWSA-N 278.352 2.657 10 50 CFCA CCOC(=O)c1nc(-c2ccc(-n3cccc3)cc2)no1 4343306 WLAQNOOTKWWQSD-UHFFFAOYSA-N 283.287 2.704 10 50 CFCA C[C@H]1CCCCN1C1CN(Cc2cc(F)ccc2O)C1 67675246 TYRCIRMMSGPGEF-LBPRGKRZSA-N 278.371 2.590 10 50 CFCA CCN1C(=O)/C(=C2/C=Cc3ccccc3N2C)OC1=S 100198283 PCDSJXDRRITFCZ-OUKQBFOZSA-N 286.356 2.525 10 50 CFCA C[C@@H](N[C@H](CO)Cc1ccc(F)cc1)c1ccccc1O 272892141 SSTIMZLATRCNTF-DOMZBBRYSA-N 289.350 2.786 10 50 CFCA CC1(C)Cc2c(cnn2-c2cccc(Cl)c2)C(=O)C1=O 4784965 PKFUJGIEWPNMLW-UHFFFAOYSA-N 288.734 2.860 10 50 CFCA Cc1c(O)c(CN2CCCC2)cc2c3c(c(=O)oc12)CCC3 5186484 XMBQSPVJSOOUBI-UHFFFAOYSA-N 299.370 2.892 10 50 CFCA COc1ccc(N2CCN(c3ccc(N)cc3)CC2)cc1 4651118 VXEGSRKPIUDPQT-UHFFFAOYSA-N 283.375 2.604 10 50 CFCA in-vitro O=C1N[C@H](c2ccccc2O)Nc2sc3c(c21)CCC3 2736184 NWVJLKAYQROCOS-ZDUSSCGKSA-N 286.356 2.797 10 50 CFCA COC(=O)c1cccc(-n2c(C)cc(C=O)c2C)c1 454248 KWYZOIKSORDZTG-UHFFFAOYSA-N 257.289 2.693 10 50 CFCA in-vitro CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc([N+](=O)[O-])o1 100233047 MDFYSJXRYHZMOX-UKTHLTGXSA-N 297.270 2.994 10 50 CFCA Cc1cc(C=O)c(C)n1-c1ccc(O[C@@H](C)C(=O)O)cc1 527361 NNWLCURZXVIPEC-LBPRGKRZSA-N 287.315 2.759 10 50 CFCA O=C1CCCN1c1ccc(NCc2ccccc2O)nc1 158973180 VBHXZQHMTMUPGJ-UHFFFAOYSA-N 283.331 2.526 10 50 CFCA Oc1ccccc1CN1CCN(c2ccccc2)CC1 62183918 JKOPKXXOMUQKCP-UHFFFAOYSA-N 268.360 2.714 10 50 CFCA COC(=O)/C(=C\c1cc(OC)c(OC)c(OC)c1)N=[N+]=[N-] 104067877 DXGCTEJSGXDUNK-WEVVVXLNSA-N 293.279 2.537 10 50 CFCA in-vitro O=c1cc(-c2ccccc2)oc2c(O)c(O)ccc12 57657 COCYGNDCWFKTMF-UHFFFAOYSA-N 254.241 2.871 10 50 CFCA biogenic,in-vitro CCNCc1cc(-c2cccc(OC)n2)ccc1O 12219156 RHTDMQDGEYMPHD-UHFFFAOYSA-N 258.321 2.572 10 50 CFCA O=C1NN=C(C(F)(F)F)C1=CNc1ccc(Cl)cc1 2042434587 HHDUEQMJFQUXEV-UHFFFAOYSA-N 289.644 2.684 10 50 CFCA O=C(O)C[C@@H]1CCCN1Cc1cc(Cl)cc(F)c1O 1875283208 JQVCEBRESNMWKW-JTQLQIEISA-N 287.718 2.624 10 50 CFCA O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12 3871633 FXNFHKRTJBSTCS-UHFFFAOYSA-N 270.240 2.577 10 50 CFCA aggregator,biogenic,in-vivo CCCN(Cc1ccncc1)Cc1ccc(O)c(O)c1 67817262 HOPQBFYIGUNSRY-UHFFFAOYSA-N 272.348 2.905 10 50 CFCA Cc1cc(/C=C2\SC(=O)NC2=O)ccc1N1CCCC1 15011265 WEVAOKJTFRGNGW-LCYFTJDESA-N 288.372 2.919 10 50 CFCA Cc1ccc(S(=O)(=O)Nc2ccc(O)cc2)c(C)c1 380167 TXWWCSYIOUOHMN-UHFFFAOYSA-N 277.345 2.810 10 50 CFCA C[C@@H]1CCCC[C@H]1CC(=O)NCc1cccc(O)c1O 952994537 QVTVUHWJCJXOBM-NEPJUHHUSA-N 277.364 2.930 10 50 CFCA CCc1c(C)c2ccc(O)c(CN3CCCC3)c2oc1=O 5025536 SJIHRZWWCIAYNG-UHFFFAOYSA-N 287.359 2.965 10 50 CFCA CC1=NNC(=O)C1=CNc1ccc(C(F)(F)F)cc1 2042435952 HHNFWBFRNOSYQG-UHFFFAOYSA-N 269.226 2.507 10 50 CFCA Cc1c(CNC(=O)N2C[C@H]3C[C@@H]3C2)n(C)c2ccccc12 1875270253 BTANNCQJXLBZIJ-CHWSQXEVSA-N 283.375 2.648 10 50 CFCA Oc1ccc(CCNc2ncnc3cccc(F)c23)cc1O 170020545 UGQXOIKZXKAFBG-UHFFFAOYSA-N 299.305 2.835 10 50 CFCA Cc1cc([C@H]2NCCc3[nH]cnc32)ccc1N1CCCC1 65394951 PLLHJAXDKISJJT-MRXNPFEDSA-N 282.391 2.553 10 50 CFCA CCOC(=O)c1ccc(NCc2c(C)cccc2O)cn1 888094835 DEHFYWXOWMNUKM-UHFFFAOYSA-N 286.331 2.884 10 50 CFCA COc1cccc(CNc2ccc([N+](=O)[O-])cc2)c1O 5199976 NOXFFNIYWPNRHM-UHFFFAOYSA-N 274.276 2.921 10 50 CFCA Cc1ccc(NC=C2C(=O)NN=C2c2ccccc2)cc1 2041707831 GXMUEDNNVBOYLL-UHFFFAOYSA-N 277.327 2.825 10 50 CFCA O=C(O)c1ccccc1C1C(=O)c2ccccc2C1=O 100792628 TUNUWJDTYTUQQT-UHFFFAOYSA-N 266.252 2.548 10 50 CFCA O=C1c2ccccc2C(=O)C12O[C@@H]2c1ccccc1F 3123340 BCKRYHYDRFCHCZ-OAHLLOKOSA-N 268.243 2.715 10 50 CFCA Cc1cccc([C@H]2CCCN2C(=O)c2cccc(O)c2O)n1 193137721 MJZCWSUXXZFUML-CQSZACIVSA-N 298.342 2.779 10 50 CFCA Cc1nn(-c2ccc(N)cc2)c(C)c1Br 11920539 LQGXOTIQMCKHSZ-UHFFFAOYSA-N 266.142 2.834 10 50 CFCA O=C1c2ccccc2C(=O)c2cc(C3OCCCO3)ccc21 5739010 DXYSEXLLLDMTFJ-UHFFFAOYSA-N 294.306 2.898 10 50 CFCA COc1ccc(OC)c(/C=C2/SC(=S)N(C)C2=O)c1 12416518 RRGLKCJMZOEZAT-YRNVUSSQSA-N 295.385 2.535 10 50 CFCA CCOc1cccc2c1N[C@H](C(=O)O)[C@@H]1CC=C[C@@H]21 216194191 GRFQAIBGNQTAEC-PXWWUCIGSA-N 259.305 2.624 10 50 CFCA CCO/C=C1\SC(=S)N(c2ccccc2)C1=O 71771118 IXVMWMZSWAFBKA-NTMALXAHSA-N 265.359 2.929 10 50 CFCA COc1cc([C@@H]2CC(c3ccccc3O)=NN2)ccc1O 22242025 WZHXRNQJIFOYSQ-LBPRGKRZSA-N 284.315 2.545 10 50 CFCA O=C1c2ccccc2C(=O)C1C1=NN[C@H](c2ccccc2)C1 101409018 GJXAIANHBCLFOT-AWEZNQCLSA-N 290.322 2.772 10 50 CFCA O=C(Cc1ccc(Cl)cc1)NCc1ccc(O)c(O)c1 130162819 JVUDPZURAAIGIL-UHFFFAOYSA-N 291.734 2.610 10 50 CFCA CN1CCc2cc(OC[C@H]3C[N@@]3Cc3ccccc3)ccc21 1875378655 IVWMRYGWQIZWAK-DYESRHJHSA-N 294.398 2.942 10 50 CFCA COc1cc2c3c(c1)[C@@H](C)CC(C)(C)N3COC2=O 618256826 MGOSSSBVFGIVIE-VIFPVBQESA-N 261.321 2.915 10 50 CFCA CN(C)c1ccc(C(O)c2ccc(N(C)C)cc2)cc1 155145 YLZSIUVOIFJGQZ-UHFFFAOYSA-N 270.376 2.900 10 50 CFCA in-vitro Cc1ccc(C)c(S(=O)(=O)Nc2ccc(O)cc2)c1 380201 BJJDBOGTFMSPSR-UHFFFAOYSA-N 277.345 2.810 10 50 CFCA Oc1ccccc1CN1CC[C@@H](Cc2ccncc2)C1 378626943 AFMWUNJQSUZESB-HNNXBMFYSA-N 268.360 2.852 10 50 CFCA CN1Cc2sccc2[C@H](c2ccc(O)c(O)c2)C1 25758418 SYHALWYYSDMSLE-NSHDSACASA-N 261.346 2.737 10 50 CFCA CCN(CC)Cc1c(O)ccc2c(C)cc(=O)oc12 68811 LEZMQFRAVFKJCH-UHFFFAOYSA-N 261.321 2.649 10 50 CFCA biogenic COc1ccccc1OCc1cc(C(=O)O)oc1C 3075264 NLWFWXJLCMOJPQ-UHFFFAOYSA-N 262.261 2.874 10 50 CFCA CN(C)c1ccc(-c2n(C)c3ccccc3[n+]2C)cc1 225680 XQSLNGSRJSYIBL-UHFFFAOYSA-N 266.368 2.736 10 50 CFCA CC(C)Cc1noc(COc2ccc(N(C)C)cc2)n1 225435888 MLAILFDOHJFDKF-UHFFFAOYSA-N 275.352 2.913 10 50 CFCA COc1cccc(CN(Cc2noc(C)n2)C(C)C)c1O 65430150 JWZZQIDEJWZYLB-UHFFFAOYSA-N 291.351 2.503 10 50 CFCA CCO/C=C1/SC(=S)N(Cc2ccccc2)C1=O 2170491 DTVWTTUWEBMFOD-PKNBQFBNSA-N 279.386 2.925 10 50 CFCA Cc1cc(C(F)(F)F)nc2sc(C(=O)O)c(N)c12 8409896 QGWVLKTUYSPSLF-UHFFFAOYSA-N 276.239 2.904 10 50 CFCA CN1c2ccccc2N(C)C1c1ccc(O)cc1O 290019 QCUDWUNRNKATOF-UHFFFAOYSA-N 256.305 2.683 10 50 CFCA CCN(CC)c1ccc(CNC[C@H]2CCCO2)cc1 4535432 NGJVPKOSAHIGHX-MRXNPFEDSA-N 262.397 2.801 10 50 CFCA COCc1cc(CN2CCCC2)c(O)c2ncccc12 19805178 XMPOUVCCDJLNPZ-UHFFFAOYSA-N 272.348 2.683 10 50 CFCA CCCc1cc(=O)oc2c(C)c(O)c(CN(C)C)cc12 4387897 LVEPJIUWSRLCTE-UHFFFAOYSA-N 275.348 2.821 10 50 CFCA O=C1c2ccccc2-c2nnc(-c3cccnc3)cc21 4006154 QTDLLLAIQZMFFY-UHFFFAOYSA-N 259.268 2.750 10 50 CFCA CCN1C(=O)/C(=C\c2ccc(O)c(OC)c2)SC1=S 4579059 XWXASULPQVFPEN-YRNVUSSQSA-N 295.385 2.622 10 50 CFCA O=C1c2ccccc2C(=O)c2c1oc1cc(O)ccc21 1433193 CRJFVPJRQFLPOZ-UHFFFAOYSA-N 264.236 2.914 10 50 CFCA Oc1ccccc1CNc1nnc(CC(F)(F)F)s1 1615610072 SBQMTGVNDLYRLO-UHFFFAOYSA-N 289.282 2.961 10 50 CFCA CCN1C(=O)/C(=C\c2ccccc2OC)SC1=S 4551434 WSAZYKQYHPPESP-DHZHZOJOSA-N 279.386 2.916 10 50 CFCA O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1 1083 SWUARLUWKZWEBQ-VQHVLOKHSA-N 284.311 2.897 10 50 CFCA aggregator,biogenic,in-vitro COCCCNc1cccc2c1C(=O)c1ccccc1C2=O 3878833 ONOVJZVBZZFACN-UHFFFAOYSA-N 295.338 2.910 10 50 CFCA CCn1ccc2ccc([C@H]3NCCc4[nH]cnc43)cc21 65508409 UFPYKCIZZQPCIG-OAHLLOKOSA-N 266.348 2.619 10 50 CFCA CCc1cc(=O)oc2cc(C)c(CN3CCCC3)c(O)c12 5092142 DDDYTXIDUOUJBD-UHFFFAOYSA-N 287.359 2.965 10 50 CFCA Cc1ccc(SC=C2C(=O)OC(C)(C)OC2=O)cc1 1404284 RRLRLAVPBGCQMD-UHFFFAOYSA-N 278.329 2.807 10 50 CFCA Oc1c(F)cccc1CN[C@H]1CCO[C@@]2(CCSC2)C1 272411134 KVWVDPKQVVACHO-WFASDCNBSA-N 297.395 2.676 10 50 CFCA CN(C)c1ccc([C@H](N)[C@@H](N)c2ccc(N(C)C)cc2)cc1 95532362 XSUOYNMDPIEXBN-ROUUACIJSA-N 298.434 2.518 10 50 CFCA COc1ccc(O)c([C@@H](C)NC[C@@H]2CCSC2)c1 228558293 BNIWOVRHDHNZMA-MNOVXSKESA-N 267.394 2.805 10 50 CFCA Cc1cc(O)ccc1NS(=O)(=O)c1cccs1 4735749 OVFJSJMEVZWKRQ-UHFFFAOYSA-N 269.347 2.563 10 50 CFCA O=C1C[C@@H](c2ccccc2)Oc2cc(O)c(O)c(O)c21 14806962 GPDJGLOROGNHJD-NSHDSACASA-N 272.256 2.510 10 50 CFCA biogenic,in-vitro C[C@@H](Cc1ccccc1)NC(=O)Cc1ccc(N)cc1 276777 GMFDXWRIUBOPIY-ZDUSSCGKSA-N 268.360 2.559 10 50 CFCA COc1ccc(C(=O)C2C(=O)c3ccccc3C2=O)cc1 100004456 NJSFXAKMNPVRCR-UHFFFAOYSA-N 280.279 2.573 10 50 CFCA in-vitro CC1(C)C[C@@]2(CCO1)NN=C(c1ccccc1O)S2 12384412 LBBTVUSGWXEVLZ-AWEZNQCLSA-N 278.377 2.676 10 50 CFCA Cc1ccc(N2NC(=O)/C(=C/c3ccccc3)C2=O)cc1C 4997540 MRGLUMJTMIZADO-WJDWOHSUSA-N 292.338 2.765 10 50 CFCA Cc1cccc(OCC(=O)NCc2ccc(N(C)C)cc2)c1 7889953 PTHWEMDQIVZPKD-UHFFFAOYSA-N 298.386 2.756 10 50 CFCA COc1ccc(/C=C2\SC(S)=NC2=O)cc1OC 1236992 XVAIHVYMCLRIOV-POHAHGRESA-N 281.358 2.604 10 50 CFCA in-vitro CCN1C(=O)/C(=C\c2cc(OC)ccc2O)SC1=S 5008629 JOUBRBZGBDHFDX-YRNVUSSQSA-N 295.385 2.622 10 50 CFCA CC(=O)N1N=C(c2ccc(O)cc2)C[C@H]1c1ccco1 4292021 LYOWLDNFANILLF-AWEZNQCLSA-N 270.288 2.683 10 50 CFCA O=C1c2ccccc2C(=O)C1C1=NN[C@@H](c2ccccc2)C1 101409020 GJXAIANHBCLFOT-CQSZACIVSA-N 290.322 2.772 10 50 CFCA Cc1ccc(C[C@H](CO)N[C@@H](C)c2ccccc2O)cc1 191590525 LEUMUNIPEADMBV-GOEBONIOSA-N 285.387 2.955 10 50 CFCA CCN1C(=O)/C(=C/c2nc3ccccc3[nH]2)SC1=S 17350298 DPJVGBPZGOCHQY-YFHOEESVSA-N 289.385 2.784 10 50 CFCA CCO/C=C1/SC(=S)N(c2ccc(O)cc2)C1=O 4582765 SRIYULFKTDPKHW-JXMROGBWSA-N 281.358 2.635 10 50 CFCA CC[C@@H](N[C@H]1CCc2nc(C)cn2C1)c1ccccc1O 155518485 VOYDZZPERZUGIS-DZGCQCFKSA-N 285.391 2.953 10 50 CFCA CCN1C(=O)/C(=C\c2cc(C)ccc2O)SC1=S 4725662 UFVWCBFLYILRRP-YRNVUSSQSA-N 279.386 2.922 10 50 CFCA CCCn1nnnc1NCc1ccc(N(CC)CC)cc1 360707 HJFRICIYSOTPON-UHFFFAOYSA-N 288.399 2.541 10 50 CFCA Oc1c(F)cccc1CN[C@@H]1CCO[C@@]2(CCSC2)C1 272411127 KVWVDPKQVVACHO-DOMZBBRYSA-N 297.395 2.676 10 50 CFCA COc1ccc(NC=C2C(=O)NN=C2c2ccccc2)cc1 2040751035 UBWQNQVAKPXAMP-UHFFFAOYSA-N 293.326 2.525 10 50 CFCA CCCCC/[N+](O)=N/OCO/N=[N+](\O)CCCCC 225399222 OVCQOCNQUHNYIY-UHFFFAOYSA-N 278.353 2.895 10 50 CFCA CCCc1nsc(NCc2cc(O)ccc2O)n1 1612844806 RCASOTUYXFEYKK-UHFFFAOYSA-N 265.338 2.514 10 50 CFCA Cc1ncc2c(n1)CCC[C@@H]2NCc1cc(F)ccc1O 1320161976 UQSXYWNQQCMESF-AWEZNQCLSA-N 287.338 2.797 10 50 CFCA Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1 8695 DRZDMSPFGPTPER-UHFFFAOYSA-N 272.691 2.723 10 50 CFCA in-vitro CN(C)c1ccc(/C=C/CN2CCCC[C@H]2CO)cc1 23282256 OLOARAINLSJXOR-RTRPANQVSA-N 274.408 2.613 10 50 CFCA CC1=NN2C(=O)C(c3ccccc3)=S=C2c2ccccc21 334158875 UPZYFIGBAAKIFS-UHFFFAOYSA-N 292.363 2.698 10 50 CFCA C=CC(=O)N[C@@H]1CCCN(c2ccc(OC(F)F)cc2)C1 1335860705 UEEOBHQAOIYEMJ-LLVKDONJSA-N 296.317 2.559 10 50 CFCA O=C1c2ccccc2C(=O)c2c(SCCO)cccc21 5699371 QYSVUSQKQPJQRD-UHFFFAOYSA-N 284.336 2.546 10 50 CFCA Cc1cccc(C)c1NC=C1C(=O)NN=C1C(F)(F)F 2042436034 IRILNTIYUOIDKW-UHFFFAOYSA-N 283.253 2.647 10 50 CFCA C[C@@H]1SC(=S)N(c2ccc(N(C)C)cc2)C1=O 1155595 ZNJUPDPWCGISEZ-QMMMGPOBSA-N 266.391 2.506 10 50 CFCA CCCCc1cc(=O)oc2c(CN(C)C)c(O)ccc12 1846141 MUSUVMDVWQVBIN-UHFFFAOYSA-N 275.348 2.903 10 50 CFCA Cc1cc2c(c(O)c1C)C(=O)c1ccccc1C2=O 3870520 GARRKQYRNXWAAS-UHFFFAOYSA-N 252.269 2.784 10 50 CFCA biogenic Cc1ccc(C(=O)Nc2ccc(O)cc2C(=O)O)cc1C 5065583 XQMDTBRZVFGRGE-UHFFFAOYSA-N 285.299 2.960 10 50 CFCA CC1(C)C(c2ccccc2)=[N+]([O-])[C@@H](c2ccccc2O)N1O 300187 WHHJIPZDQPPKOH-MRXNPFEDSA-N 298.342 2.874 10 50 CFCA Cc1ccccc1NC(=S)NCc1ccccn1 458638 DVIYFRCFDXPNPI-UHFFFAOYSA-N 257.362 2.877 10 50 CFCA COCc1cc(C)nc2sc(C(=O)OC(C)C)c(N)c12 38144630 DQWUCWCHBLUYSS-UHFFFAOYSA-N 294.376 2.899 10 50 CFCA Oc1ccc(F)cc1CN[C@@H]1CCO[C@@]2(CCSC2)C1 180838893 NEQBYYYDHYOBOA-HIFRSBDPSA-N 297.395 2.676 10 50 CFCA Cc1ncc2c(n1)CCC[C@H]2NCc1cc(F)ccc1O 1320161977 UQSXYWNQQCMESF-CQSZACIVSA-N 287.338 2.797 10 50 CFCA O=[N+]([O-])c1ccc(O)c(CN2CCCCCC2)c1 278192 QDKHAPDTTXJWJW-UHFFFAOYSA-N 250.298 2.676 10 50 CFCA CN1C(=O)[C@@]2(NN=C(c3ccccc3)S2)c2ccccc21 342072 GIDVOYLRWVOXGI-MRXNPFEDSA-N 295.367 2.514 10 50 CFCA CN(C)c1cc2c(c(N(C)C)c1)C(=O)c1ccccc1C2=O 3878660 FONXJANEPXXXAL-UHFFFAOYSA-N 294.354 2.594 10 50 CFCA Oc1ccc([C@H]2NN=C(Cc3ccccc3)S2)c(O)c1 275119 JBWCCYWQBNSWSH-HNNXBMFYSA-N 286.356 2.989 10 50 CFCA COc1ccc(N2CCN(Cc3cccc(O)c3)CC2)cc1 71930736 PUYMGBLZJCJMNM-UHFFFAOYSA-N 298.386 2.723 10 50 CFCA C[C@@H](NC(=O)c1cccc(C(=O)O)c1)c1ccccc1O 97698833 PNNQMKDZHZSCLP-SNVBAGLBSA-N 285.299 2.581 10 50 CFCA COc1ccc(O)c(CN2CCN(c3ccccc3)CC2)c1 55142221 AMLQZZBLFDQKKD-UHFFFAOYSA-N 298.386 2.723 10 50 CFCA COC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1ccco1 112653 CAMIVHFKYZRBQO-JYRVWZFOSA-N 289.331 2.608 10 50 CFCA biogenic COCCN1C(=O)/C(=C/c2ccc(C)cc2)SC1=S 2682691 CVLHUJLZRSQEOW-XFXZXTDPSA-N 293.413 2.843 10 50 CFCA CCN(Cc1cccc(OC)c1O)CC1CCOCC1 65408335 ULULNBKIMJRNPT-UHFFFAOYSA-N 279.380 2.649 10 50 CFCA CCc1ccc(S(=O)(=O)Nc2ccc(O)cc2)cc1 380172 IERBZJSXDFMRQN-UHFFFAOYSA-N 277.345 2.755 10 50 CFCA O=C(c1cccc(O)c1O)N1CCC[C@H]1c1ccco1 193074149 SBCFISXCNSMCCS-NSHDSACASA-N 273.288 2.668 10 50 CFCA COc1ccc(O)c([C@@H](C)NC[C@H]2CCSC2)c1 228558305 BNIWOVRHDHNZMA-GHMZBOCLSA-N 267.394 2.805 10 50 CFCA CCN1C(=O)/C(=C\c2ccsc2)SC1=S 4482064 FRKHQFXVCQKMQC-VMPITWQZSA-N 255.389 2.969 10 50 CFCA O=C1CSC(=S)N1c1ccc(F)c(Cl)c1 1045956 NAQDSXBKRYIEEM-UHFFFAOYSA-N 261.730 2.844 10 50 CFCA CCN1C(=O)/C(=C\Nc2ccccc2)SC1=S 100199171 PXBJDLPPRXOBIZ-CSKARUKUSA-N 264.375 2.820 10 50 CFCA Cc1ccc(C(=O)O)cc1-n1c(C)cc(C=O)c1C 248328 JROHLCMQZNZGHG-UHFFFAOYSA-N 257.289 2.913 10 50 CFCA in-vitro O=[N+]([O-])c1ccccc1NNC(=S)Nc1ccccc1 5331820 QBZQLWJIQCNCQD-UHFFFAOYSA-N 288.332 2.908 10 50 CFCA COC(=O)[C@@H](NCc1cc(F)ccc1O)c1ccccc1 154523010 JBZLEMBQFZDBCM-HNNXBMFYSA-N 289.306 2.535 10 50 CFCA COc1ccc2c(c1)c(=O)oc1c(CN(C)C)c(O)ccc12 490380 KHBSYSYYSHHKHZ-UHFFFAOYSA-N 299.326 2.722 10 50 CFCA biogenic COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1O 39288 ZTHLHHDJRXJGRX-UHFFFAOYSA-N 284.267 2.880 10 50 CFCA biogenic,in-vitro Cc1cccc(C[C@H](CO)N[C@@H](C)c2ccccc2O)c1 191608988 CFAXKCSCLYLISR-GOEBONIOSA-N 285.387 2.955 10 50 CFCA CNc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1 4529689 KIWZKBUUWJTGPP-UHFFFAOYSA-N 256.261 2.868 10 50 CFCA in-vitro c1ccc(N2CC[C@H](NCc3ccc4c(c3)CCO4)C2)cc1 106475882 QKOXYNKNLGKBOL-KRWDZBQOSA-N 294.398 2.990 10 50 CFCA COc1ccc(N2CCN(CCCSC)[C@H](C)C2)cc1 72168302 FZHPKJRDDJMVEO-CQSZACIVSA-N 294.464 2.959 10 50 CFCA COc1ccc(/C=C/C=C2\SC(=S)NC2=O)cc1 1210137 DZJNBSVRWKLBRF-ICKRUQPGSA-N 277.370 2.740 10 50 CFCA O=C(c1ccccc1)C1C(=O)c2ccccc2C1=O 100004885 UURMMRCWXJLUKF-UHFFFAOYSA-N 250.253 2.565 10 50 CFCA COc1cc(/C=C2/SC(=S)N(C)C2=O)cc(OC)c1 15011493 FRALBZBMNORLRU-IZZDOVSWSA-N 295.385 2.535 10 50 CFCA Cc1noc(C2CC2)c1NC(=O)c1cccc(O)c1O 193159657 HLMRFBGDUFDUKU-UHFFFAOYSA-N 274.276 2.524 10 50 CFCA Cc1ccc(C(=O)Nc2ccc(O)cc2C(=O)O)cc1 4825796 AAUCFFHULPLITE-UHFFFAOYSA-N 271.272 2.651 10 50 CFCA O=C(O)c1ccc(NNC(=S)Nc2ccccc2)cc1 2166100 VVCQNBWRFXIRSN-UHFFFAOYSA-N 287.344 2.698 10 50 CFCA CCN1C(=O)C(=Cc2cccc(OC)c2O)SC1=S 2049286309 BUQWCOUBSVBPCP-UHFFFAOYSA-N 295.385 2.622 10 50 CFCA CCn1ccc2ccc([C@@H]3NCCc4[nH]cnc43)cc21 65508411 UFPYKCIZZQPCIG-HNNXBMFYSA-N 266.348 2.619 10 50 CFCA C[C@H](N[C@@H](CO)Cc1ccc(F)cc1)c1ccccc1O 272892147 SSTIMZLATRCNTF-SWLSCSKDSA-N 289.350 2.786 10 50 CFCA Cc1ccc(C(=O)N(CC2CC2)CC2CC2)c(O)c1O 170656287 LKDSPTRQWXTISZ-UHFFFAOYSA-N 275.348 2.668 10 50 CFCA O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2O)cc1 3882219 MHKGJUOEEHNBLE-BUHFOSPRSA-N 294.288 2.760 10 50 CFCA endogenous,in-man Oc1c(Br)ccc(Br)c1O 218266492 OFPHOXBUDUVEAS-UHFFFAOYSA-N 267.904 2.623 10 50 CFCA COc1ccc(SC=C2C(=O)OC(C)(C)OC2=O)cc1 1404285 ZDUDIHKVIZNNED-UHFFFAOYSA-N 294.328 2.507 10 50 CFCA COc1ccc(N2CCN(Cc3ccc(C)o3)CC2)cc1 753461 SXYKBZWSOABUBE-UHFFFAOYSA-N 286.375 2.919 10 50 CFCA COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1cccc(Cl)c1 68038 NCLMMOHHVHFTQW-WQLSENKSSA-N 291.734 2.642 10 50 CFCA COc1ccccc1[C@H]1CC(c2cc(F)ccc2O)=NN1 552911 WVENHQIHNLWYFN-CYBMUJFWSA-N 286.306 2.979 10 50 CFCA biogenic COc1cc(C(=O)O)c(-n2c(C)ccc2C)cc1OC 116351 HSWORBAIVIPSON-UHFFFAOYSA-N 275.304 2.810 10 50 CFCA O=C(O)[C@H]1Nc2c(Cl)ccc([N+](=O)[O-])c2[C@H]2C=CC[C@@H]12 4237802 SIPMQZFVMNEOFU-CVJICSNFSA-N 294.694 2.787 10 50 CFCA O=C1NC(=S)S/C1=C\c1ccc(N2CCCC2)cc1 1175529 GVOAQAWEVWVUNU-XFXZXTDPSA-N 290.413 2.776 10 50 CFCA CCN1C(=O)/C(=C\c2ccc(N(C)C)cc2)SC1=S 4579057 WGFBRILVZFLUSL-FMIVXFBMSA-N 292.429 2.974 10 50 CFCA CCOc1ccc(/C=C2\SC(=S)NC2=O)cc1OC 13556347 QIXJUMOJAZGOCD-XFFZJAGNSA-N 295.385 2.583 10 50 CFCA O=[N+]([O-])c1ccc([C@@H]2CN[C@H](c3ccccc3O)O2)cc1 19798883 PBOFWEIDAMJOSD-GJZGRUSLSA-N 286.287 2.660 10 50 CFCA C[C@@H]1CCCCN1C1CN(Cc2cc(F)ccc2O)C1 67675245 TYRCIRMMSGPGEF-GFCCVEGCSA-N 278.371 2.590 10 50 CFCA Oc1ccc(F)cc1CNCCc1ccc2c[nH]nc2c1 793610815 YITQFLZNPBFCAL-UHFFFAOYSA-N 285.322 2.740 10 50 CFCA Cn1ccc(CSc2ncc(Cl)s2)cc1=O 1644123202 XTCYHTRLRVGOPB-UHFFFAOYSA-N 272.782 2.788 10 50 CFCA CN(C)CCN(C)Cc1cc(Cl)cc(Cl)c1O 23281562 SFYNSFCCFYTIDQ-UHFFFAOYSA-N 277.195 2.692 10 50 CFCA CCN(CC)CCN(C)Cc1ccc(N(C)C)cc1 19637299 ZXHPOBWSDCCXDR-UHFFFAOYSA-N 263.429 2.526 10 50 CFCA CC1=C[C@H]2CC[C@H]1[C@]13O[C@]21C(=O)c1ccccc1C3=O 101047705 JGKPUBSSOANYGS-ZLDMJSGGSA-N 266.296 2.560 10 50 CFCA CC(=O)c1cccc(NC(=O)c2ccsc2N)c1 6357111 OMGXTACZQJELSU-UHFFFAOYSA-N 260.318 2.785 10 50 CFCA CC1(C)OC(=O)C(=CSC2CCCCC2)C(=O)O1 1404327 ZINVHIJYKFMLSP-UHFFFAOYSA-N 270.350 2.772 10 50 CFCA Cc1cccc(C[C@@H](CO)N[C@@H](C)c2ccccc2O)c1 191608972 CFAXKCSCLYLISR-HOCLYGCPSA-N 285.387 2.955 10 50 CFCA CN(C)c1ccc([C@H]2NC(=O)c3ccccc3N2)cc1 149850 MRIZYDSZRRRMPI-OAHLLOKOSA-N 267.332 2.607 10 50 CFCA COc1cccc(CN(C)[C@@H](C)Cc2ccccn2)c1O 65395139 IFAIRVLRBVVQPL-ZDUSSCGKSA-N 286.375 2.859 10 50 CFCA CC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O 5292386 ZNQNZGIVOOEJHQ-UHFFFAOYSA-N 250.253 2.665 10 50 CFCA CCN1CCN(Cc2c(O)ccc3ccccc23)CC1 19609150 JYMYVEBUGJDRMF-UHFFFAOYSA-N 270.376 2.683 10 50 CFCA Cc1cc(NS(=O)(=O)c2ccccc2)cc(C)c1O 36973 XVOYGDNHJYJIEY-UHFFFAOYSA-N 277.345 2.810 10 50 CFCA COc1ccccc1/C=C1\SC(=S)N(C)C1=O 1193632 KVRGMVGOHHPOCN-YFHOEESVSA-N 265.359 2.526 10 50 CFCA c1ccc(COc2ccc(N3CCNCC3)cc2)cc1 2556736 BSYHPGDHIZWPSR-UHFFFAOYSA-N 268.360 2.675 10 50 CFCA in-vitro COc1cc([C@H]2CC(c3ccccc3O)=NN2)ccc1O 22242027 WZHXRNQJIFOYSQ-GFCCVEGCSA-N 284.315 2.545 10 50 CFCA O=C1Nc2c(F)ccc(O)c2C2(CCCCC2)N1 40449987 TXQJGYIRDJIMTR-UHFFFAOYSA-N 250.273 2.826 10 50 CFCA CN(C[C@H]1CC=CCC1)C(=O)c1cccc(O)c1O 239667639 BQXPWTRGSUVUOE-NSHDSACASA-N 261.321 2.526 10 50 CFCA Cc1c(C(=O)NCC2(C)COC2)n(C)c2c(C)cccc12 426649738 RPBHLBBFKFATAZ-UHFFFAOYSA-N 286.375 2.561 10 50 CFCA COc1ccc(O)c(CNc2ncnc3ccccc23)c1 170626872 SHSCFVSLZXWXAY-UHFFFAOYSA-N 281.315 2.956 10 50 CFCA CN(C)c1ccc(/C=C/CN2CCSCC2)cc1 219746 YJKLYNPDUNGBFB-ONEGZZNKSA-N 262.422 2.815 10 50 CFCA COc1cccc(O)c1[C@H](C)NCCCC1(O)CCC1 1615588923 UTEFFZCLIFOQOC-LBPRGKRZSA-N 279.380 2.747 10 50 CFCA O=C1/C(=C/c2ccco2)C(O)=NC(=S)N1c1ccccc1 1302710 FRHKAWLBQUZJAR-FMIVXFBMSA-N 298.323 2.951 10 50 CFCA CN(C)c1ccc(/C=C/CN2CCCC[C@@H]2CO)cc1 23282255 OLOARAINLSJXOR-FUTAKVPZSA-N 274.408 2.613 10 50 CFCA COc1cccc(O)c1[C@@H](C)N[C@@H](C)c1ccnc(O)c1 1875285335 KBMLEAWXAVKQRB-WDEREUQCSA-N 288.347 2.913 10 50 CFCA COc1cccc(O)c1[C@@H](C)N[C@H](C)c1ccnc(O)c1 1875285332 KBMLEAWXAVKQRB-GHMZBOCLSA-N 288.347 2.913 10 50 CFCA [N-]=[N+]=N[C@@H]1C=CC[C@@H](C(=O)Nc2ccccc2C(=O)O)C1 1616039466 NXDCRKQTFTUCAZ-NXEZZACHSA-N 286.291 2.968 10 50 CFCA O=C1OC2(CCCC2)OC(=O)C1=Cc1cccs1 241987 XAZMOGKBQBAXOO-UHFFFAOYSA-N 264.302 2.502 10 50 CFCA CCCCC1(C)OC(=O)C(=Cc2ccc(O)cc2)C(=O)O1 2969533 GGQVNRPLDSRMQP-UHFFFAOYSA-N 290.315 2.782 10 50 CFCA O=C1N=C(O)/C(=C/c2ccc[nH]2)C(=O)N1C1CCCCC1 17029165 UDIYDRFVVOXSJU-XFXZXTDPSA-N 287.319 2.650 10 50 CFCA CCc1cc(=O)oc2c(CN(C)C)c(O)c(Cl)cc12 19911596 XUYPVYVFGLEFEF-UHFFFAOYSA-N 281.739 2.776 10 50 CFCA CC(C)(C)C1(C)OC(=O)C(=Cc2ccc(O)cc2)C(=O)O1 451352 IPOQUKZYWHTHMZ-UHFFFAOYSA-N 290.315 2.638 10 50 CFCA O=C1N=C(N2CCCCC2)S/C1=C/c1ccccn1 32401 ZYDSSQMVJZAWDQ-ZRDIBKRKSA-N 273.361 2.538 10 50 CFCA Cc1cc(=O)oc2c(CN3CCCCC3)c(O)ccc12 140918 DIJMIZCQAHRDQL-UHFFFAOYSA-N 273.332 2.793 10 50 CFCA biogenic Cn1c(-c2ccccc2)cnc1SCC1=NOCC1 1616036715 URCWLTUJVKEFQU-UHFFFAOYSA-N 273.361 2.956 10 50 CFCA O=c1cc(-c2ccc(O)c(O)c2)oc2ccccc12 57659 SRNPMQHYWVKBAV-UHFFFAOYSA-N 254.241 2.871 10 50 CFCA aggregator,biogenic,in-vitro CN(CCc1ccccn1)Cc1ccc(N(C)C)cc1 211438 RNIBTSWDTQXXAX-UHFFFAOYSA-N 269.392 2.822 10 50 CFCA CSc1cccc(N2C(=O)CSC2=S)c1 2555889 NRRFPXOJNDRDER-UHFFFAOYSA-N 255.389 2.773 10 50 CFCA CCc1csc(NCc2c(O)cccc2O)n1 952995310 IFYRPYUHEOZDTI-UHFFFAOYSA-N 250.323 2.729 10 50 CFCA O=S(=O)(Nc1ccc(O)cc1)c1ccc(Cl)cc1 285135 MILGMZVNWOEDPJ-UHFFFAOYSA-N 283.736 2.846 10 50 CFCA CCCN1CCCc2cc(CNCCOC)ccc21 32919787 WDTYYYHJDYGTKB-UHFFFAOYSA-N 262.397 2.585 10 50 CFCA C[C@H](NC(=O)c1cccc(C(=O)O)c1)c1ccccc1O 97698832 PNNQMKDZHZSCLP-JTQLQIEISA-N 285.299 2.581 10 50 CFCA COc1ccc(/C=C2\SC(N3CCCC3)=NC2=O)cc1 13590743 SQTYFQKACUMXOM-RAXLEYEMSA-N 288.372 2.761 10 50 CFCA CN1C(=O)/C(=C2/C(=O)Nc3ccccc32)c2ccccc21 19849834 QNOCRUSVMMAKSC-CCEZHUSRSA-N 276.295 2.526 10 50 CFCA in-vitro CCOC(=O)c1sc2c(nc3cc(C)ccn32)c1O 45027525 BLYNQNHLBPPJLL-UHFFFAOYSA-N 276.317 2.740 10 50 CFCA Cc1nc(C)c(F)c(N2CC=C(c3cccnc3)C2)n1 1615551653 SUFALBGQJRDFOG-UHFFFAOYSA-N 270.311 2.531 10 50 CFCA COC(=O)c1sc2nc(-c3cccnc3)ccc2c1N 548917 MKKLXDPPZAWSRD-UHFFFAOYSA-N 285.328 2.727 10 50 CFCA COc1cc2c(cc1OC)CN(Cc1ccccc1O)CC2 23281577 MMIOHRVRVCOZTM-UHFFFAOYSA-N 299.370 2.968 10 50 CFCA Cc1nc2sc(C(=O)O)c(N)c2c(C)c1Cl 36047727 FMNLCPZUXXRGOY-UHFFFAOYSA-N 256.714 2.847 10 50 CFCA in-vitro COc1ccccc1CN1COc2cc3c(cc2C1)OCO3 20274852 XASQAMTZRZTSOG-UHFFFAOYSA-N 299.326 2.776 10 50 CFCA CCNc1c(C(=O)O)ccc2c1C(=O)c1ccccc1C2=O 3896803 YDFHMUWZGLTUIG-UHFFFAOYSA-N 295.294 2.592 10 50 CFCA O=c1c(O)c(-c2ccc(O)c(O)c2)oc2ccccc12 39321 KPGMHZQXQVDYNT-UHFFFAOYSA-N 270.240 2.577 10 50 CFCA biogenic,in-vitro CN1C(=O)S/C(=C\c2ccc(N3CCCC3)cc2)C1=O 1185025 XBTQICOQOGKABC-RAXLEYEMSA-N 288.372 2.953 10 50 CFCA CC1(C)OC(=O)C(=Cc2c(F)cccc2Cl)C(=O)O1 138977 CEDBFUQHMUYPMM-UHFFFAOYSA-N 284.670 2.699 10 50 CFCA Cc1ccc(O)c(CNc2nnc3cc(C)ccn23)c1 125934528 KGIYTUYNQJKQMB-UHFFFAOYSA-N 268.320 2.664 10 50 CFCA CC(=O)N[C@@H](c1ccco1)c1ccc2cccnc2c1O 102573 HEZNTDQCEKDWGC-OAHLLOKOSA-N 282.299 2.759 10 50 CFCA CCOC(=O)C1=C(C)Nc2ccc(C(=O)OC)cc2S1 1070592 UEISDOVDTJYIQF-UHFFFAOYSA-N 293.344 2.785 10 50 CFCA CC(C)(C)c1nnc(NCc2cccc(F)c2O)o1 1615553561 XCTLDRVPGKEXJW-UHFFFAOYSA-N 265.288 2.824 10 50 CFCA Cc1ccc(C(=O)C(=O)c2ccc(C)c(N)c2)cc1N 2237547 DAEYXUPGJKYJQT-UHFFFAOYSA-N 268.316 2.533 10 50 CFCA Cc1c(C(=O)O)cccc1-n1c(C)cc(C=O)c1C 308790 LQCHZVZBSQAVDA-UHFFFAOYSA-N 257.289 2.913 10 50 CFCA CC(=O)c1cccc(NC(=S)NCc2ccccn2)c1 610012 YEZGCZPZFWLIGI-UHFFFAOYSA-N 285.372 2.771 10 50 CFCA CC1=C[C@H]2CC[C@H]1[C@@]13O[C@@]21C(=O)c1ccccc1C3=O 216417923 JGKPUBSSOANYGS-IXZQUYOESA-N 266.296 2.560 10 50 CFCA COc1ccc(C2C(=O)c3ccccc3C2=O)c(OC)c1 100287485 QAVWHDUAVOGFOQ-UHFFFAOYSA-N 282.295 2.867 10 50 CFCA biogenic [N-]=[N+]=NC1CCN(Cc2cccc(C(=O)O)c2)CC1 952963363 HZADQFVKFRMOQH-UHFFFAOYSA-N 260.297 2.660 10 50 CFCA Oc1c(Cl)cc(Cl)cc1CN1CCC(O)CC1 23281325 CSVGJXOMACGCKF-UHFFFAOYSA-N 276.163 2.656 10 50 CFCA Cc1cnc(-n2cnnc2)c(-c2ccnc3c2ccn3C)c1 72167367 BKWNXXORWYHIAQ-UHFFFAOYSA-N 290.330 2.524 10 50 CFCA CCOC(=O)c1c2c(n(C)c1C)-c1ccccc1C(=O)C2=O 22017165 HRHJLSXNQAUTTF-UHFFFAOYSA-N 297.310 2.556 10 50 CFCA COc1cccc(CNc2nc3ccccc3n2C)c1O 111513 WTTWIHLYQAPEJS-UHFFFAOYSA-N 283.331 2.900 10 50 CFCA CN1CCc2cc(CN3CCC[C@H]3Cn3ccnc3)ccc21 240569389 HAFKJWYOXHROQD-KRWDZBQOSA-N 296.418 2.540 10 50 CFCA CN1CCc2cc(O)c(O)cc2[C@H](c2ccccc2)C1 2526572 LIHCKGZEDBNUJG-HNNXBMFYSA-N 269.344 2.718 10 50 CFCA biogenic,in-vitro Oc1ccccc1CNc1ccc(-n2cncn2)cc1 2544813 NDQIUIGWJOIATQ-UHFFFAOYSA-N 266.304 2.585 10 50 CFCA O=C1N=C(O)/C(=C\c2ccc[nH]2)C(=O)N1c1ccccc1 501759 PKJZXZGSIFOFSD-FMIVXFBMSA-N 281.271 2.521 10 50 CFCA CN1CCCN(Cc2cc(Cl)cc(Cl)c2O)CC1 23281218 PASAXVMGVBEUEN-UHFFFAOYSA-N 289.206 2.837 10 50 CFCA CCOC(=O)c1ccc(O)c(CN2CCCCC2)c1 96026537 VATATSVECGIHGQ-UHFFFAOYSA-N 263.337 2.555 10 50 CFCA COc1ccc(NC(=S)NCc2ccccn2)cc1 9207923 IGKOGNJKHLGBBO-UHFFFAOYSA-N 273.361 2.577 10 50 CFCA CCN1CCN(Cc2ccc(N(CC)CC)cc2)CC1 19633005 JQIFAVDIUNKICQ-UHFFFAOYSA-N 275.440 2.670 10 50 CFCA COc1ccc([N+](=O)[O-])cc1C(=O)C(=O)c1ccccc1 3002828 DYKHNPHNDJEKQV-UHFFFAOYSA-N 285.255 2.669 10 50 CFCA Cc1ccsc1/C=C1/C(=O)NN(c2ccccc2)C1=O 13114068 BXTPTKSTDRONEX-XFXZXTDPSA-N 284.340 2.518 10 50 CFCA O=c1cc(-c2ccccc2)c2ccc(O)c(O)c2o1 406883 JRVIIPJSVKTPBK-UHFFFAOYSA-N 254.241 2.871 10 50 CFCA biogenic,in-vivo Oc1ccccc1CNc1ccc2c(c1)OCCO2 135859 ZETHTGJGKKWXQZ-UHFFFAOYSA-N 257.289 2.776 10 50 CFCA CN(C)C/C=C/C(=O)NC(C)(C)c1ccc(Cl)cc1O 1875377291 XAWBPSAVAOLMST-AATRIKPKSA-N 296.798 2.515 10 50 CFCA CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/c1ccco1 100567336 HYFZSESNNGQYST-NTEUORMPSA-N 297.270 2.994 10 50 CFCA COc1ccccc1C1C(=O)c2ccccc2C1=O 100795007 WVXVPDQRRZKAJY-UHFFFAOYSA-N 252.269 2.858 10 50 CFCA CC[C@H](NCC1(OC)CCOCC1)c1ccccc1O 156829623 ZKWXKHIRMRKECH-AWEZNQCLSA-N 279.380 2.629 10 50 CFCA O=C(CC(=O)c1ccccc1)C(=O)CC(=O)c1ccccc1 100161445 DXOCHFDLWWHNBR-UHFFFAOYSA-N 294.306 2.671 10 50 CFCA Cc1cccc([C@@H]2CCCN2C(=O)c2cccc(O)c2O)n1 193137710 MJZCWSUXXZFUML-AWEZNQCLSA-N 298.342 2.779 10 50 CFCA CCN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)SC1=S 5002556 WJCQCFKPFSAMPH-JXMROGBWSA-N 294.357 2.816 10 50 CFCA Cc1noc([C@H](NCc2cc(F)c(F)cc2O)C(C)C)n1 1621575091 FXWAVBSPMGNJIV-CYBMUJFWSA-N 297.305 2.849 10 50 CFCA COc1ccc2c(c1)oc(=O)c1cc(OC)ccc12 307929 FTCCLANRGJOUKX-UHFFFAOYSA-N 256.257 2.963 10 50 CFCA biogenic O=C1N=C(N2CCCCC2)S/C1=C\c1cccc(O)c1 12601949 QEFSZHTXVNVMTG-RAXLEYEMSA-N 288.372 2.848 10 50 CFCA CN(C)Cc1c(O)c(Cl)cc2c3c(c(=O)oc12)CCC3 20132353 CQOFOEYEPCRLST-UHFFFAOYSA-N 293.750 2.702 10 50 CFCA COc1ccccc1N1CCN(Cc2ccccc2O)CC1 55292350 RGOCWRJQFQNXHM-UHFFFAOYSA-N 298.386 2.723 10 50 CFCA COc1ccccc1C(=O)C(=O)c1ccccc1OC 1586787 PYDAJROJMZJKFS-UHFFFAOYSA-N 270.284 2.769 10 50 CFCA biogenic CC(=O)Nc1ccc(-n2c(C)cc(C=O)c2C)cc1 333959 JVRKQCGWJOLYKE-UHFFFAOYSA-N 256.305 2.865 10 50 CFCA c1cc2c(cc1CNC1CSCCSC1)CCCO2 1506420771 KARRTPKLSJFMKG-UHFFFAOYSA-N 295.473 2.950 10 50 CFCA CCCCCCOC(=O)c1cc(O)c(O)c(O)c1 2510146 DQHJNOHLEKVUHU-UHFFFAOYSA-N 254.282 2.541 10 50 CFCA in-vitro C[C@H]1CCCC[C@@H]1CC(=O)NCc1cccc(O)c1O 952994538 QVTVUHWJCJXOBM-NWDGAFQWSA-N 277.364 2.930 10 50 CFCA c1ccc(N2CC[C@@H](NCc3ccc4c(c3)CCO4)C2)cc1 106475885 QKOXYNKNLGKBOL-QGZVFWFLSA-N 294.398 2.990 10 50 CFCA Cn1cnnc1CSc1ncc(C(C)(C)C)s1 164314139 FRTYILAVHNJUMH-UHFFFAOYSA-N 268.411 2.861 10 50 CFCA CC1=NNC(=O)C1=CNc1cc(Cl)cc(Cl)c1 2042436033 IGUVTDJNAMEDTF-UHFFFAOYSA-N 270.119 2.795 10 50 CFCA CC(C)c1nsc(NCc2cccc(O)c2O)n1 952994967 YGTGIUMZJQHCNO-UHFFFAOYSA-N 265.338 2.685 10 50 CFCA COc1cccc(NC(=S)NCc2ccccn2)c1 2902436 HTWMYMMRMYGGJL-UHFFFAOYSA-N 273.361 2.577 10 50 CFCA Nc1ccc(Oc2ccc(-c3cn[nH]c3)cc2)nc1 426667742 ZDTCIDGVYDDHJO-UHFFFAOYSA-N 252.277 2.846 10 50 CFCA CC(C)(C)C1(C)OC(=O)C(=Cc2ccco2)C(=O)O1 450823 DPNSUMCQODOKTL-UHFFFAOYSA-N 264.277 2.525 10 50 CFCA COCCOC(=O)C1=C(C)Nc2ccc(C)cc2S1 4614988 UHSUODIUOYYBHF-UHFFFAOYSA-N 279.361 2.934 10 50 CFCA Cc1cc(/N=N/c2c[nH]c(=O)[nH]c2=O)c2ccccc2c1N 71771134 RAPZJQUYGNCGJK-FMQUCBEESA-N 295.302 2.522 10 50 CFCA CC1=C[C@H]2CC[C@H]1[C@@]13O[C@]21C(=O)c1ccccc1C3=O 254616675 JGKPUBSSOANYGS-WIINYEKRSA-N 266.296 2.560 10 50 CFCA Oc1ccc(F)cc1CN1CC[C@H](Cc2ccncc2)C1 378637759 OKCSHOCWIQGADE-CQSZACIVSA-N 286.350 2.991 10 50 CFCA O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc(Cl)cc1 13410520 GOKZGGVCQGAUED-UVTDQMKNSA-N 298.729 2.801 10 50 CFCA CCCC[C@H]1C=CCN1C(=O)Cc1ccc(N)cc1 1506417703 KSQUARMUYRFVED-HNNXBMFYSA-N 258.365 2.769 10 50 CFCA CCN1C(=O)/C(=C/c2ccc(C(=O)O)cc2)SC1=S 1601184 CEETYXVJXDXKBT-YFHOEESVSA-N 293.369 2.606 10 50 CFCA Nc1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1 4365599 PPVRMPPLECDING-CCEZHUSRSA-N 277.305 2.931 10 50 CFCA in-vitro COc1ccc(C2C(=O)c3ccccc3C2=O)cc1OC 100152256 ABMVPHQMDUVUSM-UHFFFAOYSA-N 282.295 2.867 10 50 CFCA CCN1/C(=C2/SC(=S)NC2=O)Sc2ccccc21 100199760 ZEDUQFAKGGVMKV-LUAWRHEFSA-N 294.426 2.936 10 50 CFCA Cc1cc(N(C)C)ccc1CNC(=O)CCc1ccccn1 115280987 OSRHGCOGKLSOJN-UHFFFAOYSA-N 297.402 2.705 10 50 CFCA Cc1ccccc1C(=O)Nc1ccc(O)cc1C(=O)O 4825121 YANVMUWACANTNI-UHFFFAOYSA-N 271.272 2.651 10 50 CFCA c1cc2c(cc1CNCc1ccc3c(c1)CCO3)CCO2 390824382 LYHOPKWSCHSGTN-UHFFFAOYSA-N 281.355 2.846 10 50 CFCA CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3 9073 VMWNQDUVQKEIOC-CYBMUJFWSA-N 267.328 2.850 10 50 CFCA biogenic,fda Nc1cccc2c1C(=O)c1cccc(Cl)c1C2=O 3874028 QIHMGEKACAOTPE-UHFFFAOYSA-N 257.676 2.698 10 50 CFCA O=C(NCc1cc(O)ccc1O)OCC1CCCCC1 1775998882 LRZLOXSGNAAUGW-UHFFFAOYSA-N 279.336 2.904 10 50 CFCA c1cc2c(cc1N1COc3cc4c(cc3C1)OCO4)OCO2 4623046 RXGQFJREIBDKCE-UHFFFAOYSA-N 299.282 2.501 10 50 CFCA CC1=NN(c2ccccc2)C(=O)/C1=C\NCc1ccco1 100866280 GUOSPUWQXNVNEN-PTNGSMBKSA-N 281.315 2.676 10 50 CFCA Oc1ccc(F)cc1CN[C@H]1CCO[C@]2(CCSC2)C1 180838876 NEQBYYYDHYOBOA-DZGCQCFKSA-N 297.395 2.676 10 50 CFCA CN(CCN)c1ccc(/C=C/c2ccncc2)cc1 1857778004 DEFWBEWPABMMPY-NSCUHMNNSA-N 253.349 2.647 10 50 CFCA COc1ccc(S(=O)(=O)Nc2ccc(O)cc2)cc1C 142416690 IPRDLKILKMWSDP-UHFFFAOYSA-N 293.344 2.510 10 50 CFCA CC(C)(C)Nc1ccc(C=C2C(=O)OC(C)(C)OC2=O)o1 2532408 RYVVSHFERQUPIE-UHFFFAOYSA-N 293.319 2.710 10 50 CFCA CCCN(Cc1cc([N+](=O)[O-])ccc1O)CC1CC1 219725 AEGQLUZRQHURJX-UHFFFAOYSA-N 264.325 2.922 10 50 CFCA CN1c2ccccc2N(C)C1c1cc(O)ccc1O 392658 QOIKABLQWHRPJE-UHFFFAOYSA-N 256.305 2.683 10 50 CFCA COC(=O)[C@@H](Cc1ccc(N)cc1)c1ccccc1 40546167 SMJGXYMJJAWPAL-HNNXBMFYSA-N 255.317 2.768 10 50 CFCA CC1CCN(c2ccc([C@@H](C)NS(C)(=O)=O)cc2)CC1 71376125 QTTMPEPCFMEEIY-CYBMUJFWSA-N 296.436 2.533 10 50 CFCA Cc1nc2ncc(-c3ccnc4c3ccn4C)cc2[nH]1 72154086 NIMOVEZVKKYSAW-UHFFFAOYSA-N 263.304 2.820 10 50 CFCA CCCN1C(=O)/C(=C/c2ccncc2)SC1=S 17350287 QXAZOMDGGRSJGD-NTMALXAHSA-N 264.375 2.693 10 50 CFCA CNc1ccc(NC)c2c1C(=O)c1ccccc1C2=O 4114670 QOSTVEDABRQTSU-UHFFFAOYSA-N 266.300 2.545 10 50 CFCA in-vitro CCn1c(/C=C/c2cccnc2)nc2ccccc2c1=O 4123379 YJAUZTRXBADWHL-MDZDMXLPSA-N 277.327 2.982 10 50 CFCA COC(=O)[C@H](Cc1ccc(N)cc1)c1ccccc1 40546169 SMJGXYMJJAWPAL-OAHLLOKOSA-N 255.317 2.768 10 50 CFCA CCOC(=O)[C@@H]1CCCN(Cc2ccc(N(C)C)cc2)C1 238155 YMLXGPHEORTYAX-OAHLLOKOSA-N 290.407 2.528 10 50 CFCA Cc1cc(O)cc(C)c1NS(=O)(=O)c1ccccc1 193455 GLDVWHQVGHPIFH-UHFFFAOYSA-N 277.345 2.810 10 50 CFCA in-vitro Oc1cc(Br)c(Br)cc1O 254871 IOZHUUKIHMKXRG-UHFFFAOYSA-N 267.904 2.623 10 50 CFCA biogenic COc1ccc(N2CCN(C(=O)C3CCCC3)CC2)cc1 13331714 RJFQMJPDACWKNO-UHFFFAOYSA-N 288.391 2.534 10 50 CFCA COc1cc([N+](=O)[O-])cc(CN2CCC(C)CC2)c1O 212854 PEXWMYRDWYZYIS-UHFFFAOYSA-N 280.324 2.541 10 50 CFCA Cc1cc(C=O)c(C)n1-c1ccc2c(c1)OCCO2 4414455 MGVJGSGMITZAIX-UHFFFAOYSA-N 257.289 2.678 10 50 CFCA CCNC(=O)c1ccc2c3c(onc13)-c1ccccc1C2=O 265951 AHOYEPGHTRWCKM-UHFFFAOYSA-N 292.294 2.789 10 50 CFCA O=CN1N=C(c2ccc(O)cc2)C[C@H]1c1ccccc1 5234837 WYKSCGDOEFCOGO-INIZCTEOSA-N 266.300 2.700 10 50 CFCA CN(C)c1ccc([C@@H](N)[C@H](N)c2ccc(N(C)C)cc2)cc1 95532359 XSUOYNMDPIEXBN-QZTJIDSGSA-N 298.434 2.518 10 50 CFCA Cc1ccc(S(=O)(=O)Nc2ccc(O)c(C)c2)cc1 193449 MULDDNZSRDGSQX-UHFFFAOYSA-N 277.345 2.810 10 50 CFCA CC(/C=C1\SC(=S)NC1=O)=C\c1ccco1 4956883 WWRHWDAAJLCVQX-BEDCHXNXSA-N 251.332 2.715 10 50 CFCA CC(C)(C)CNCc1ccc(N2CCC(O)CC2)cc1 585093575 DHEZSVXSMOBRNV-UHFFFAOYSA-N 276.424 2.783 10 50 CFCA CN(Cc1ccc(N(C)C)cc1)C[C@H](O)c1ccccc1 212976 MGHZLJPJHULQJJ-SFHVURJKSA-N 284.403 2.918 10 50 CFCA CCN1C(=O)/C(=C\c2cccc(O)c2)SC1=S 4955138 DRMOBEVJYGEHSK-JXMROGBWSA-N 265.359 2.613 10 50 CFCA O=C1CSC(=S)N1c1ccc(Br)cc1 4036776 SQELHPVHPKNYGI-UHFFFAOYSA-N 288.191 2.814 10 50 CFCA O=C1N=C(Nc2cccnc2)S/C1=C\c1ccc(O)cc1 15746328 PLZPUYIPBJNITH-JYRVWZFOSA-N 297.339 2.870 10 50 CFCA CC1=NN(c2ccccc2)C(=O)/C1=C(\O)C(F)(F)F 100408359 KRWYHPVLKMANEY-KTKRTIGZSA-N 270.210 2.784 10 50 CFCA Cc1cc(/C=C2\SC(=S)NC2=O)c(C)n1C1CC1 13482864 LFYRFCRFKSGEMR-WDZFZDKYSA-N 278.402 2.929 10 50 CFCA C[C@H](C(=O)N(C)C)N(C)Cc1cc(C(C)(C)C)ccc1O 67675996 QNQFLFZRHIJOGC-GFCCVEGCSA-N 292.423 2.598 10 50 CFCA COc1ccc(C)cc1S(=O)(=O)Nc1ccc(O)cc1 41105576 IAELXONVPSZGDT-UHFFFAOYSA-N 293.344 2.510 10 50 CFCA CC(C)(C)c1nccc(NCc2cccc(O)c2O)n1 1616038222 JBNVGPCXGJELHJ-UHFFFAOYSA-N 273.336 2.797 10 50 CFCA Cc1nc(Cl)cc(NCCc2ccc(O)c(O)c2)n1 301574124 LRSMZONODDDPEU-UHFFFAOYSA-N 279.727 2.504 10 50 CFCA COc1cc2c3c(c1)[C@H](C)CC(C)(C)N3COC2=O 618256824 MGOSSSBVFGIVIE-SECBINFHSA-N 261.321 2.915 10 50 CFCA C[C@]1(c2ccccc2)C[C@H]1C(=O)NCc1c(O)cccc1O 1616031830 CGVZIOBBNFKNJR-KBXCAEBGSA-N 297.354 2.692 10 50 CFCA COc1cccc(CN(C)Cc2ccc(C)o2)c1O 65381145 QTDWLZPAVJLCBX-UHFFFAOYSA-N 261.321 2.934 10 50 CFCA CN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3 155525 VMWNQDUVQKEIOC-ZDUSSCGKSA-N 267.328 2.850 10 50 CFCA biogenic,in-man CN(C[C@@H]1CC=CCC1)C(=O)c1cccc(O)c1O 239667638 BQXPWTRGSUVUOE-LLVKDONJSA-N 261.321 2.526 10 50 CFCA CC(C)c1nccc(NCCc2ccc(O)c(O)c2)n1 301543610 DDUYMEIQWYRXLU-UHFFFAOYSA-N 273.336 2.666 10 50 CFCA O=C(CSc1nnc2c(n1)[nH]c1ccccc12)C1CC1 2480929 RFLMWANRELCMRI-UHFFFAOYSA-N 284.344 2.577 10 50 CFCA CC1(C)OC(=O)C(=CSc2ccc(F)cc2)C(=O)O1 1404298 IKSHGFNQENXKIW-UHFFFAOYSA-N 282.292 2.638 10 50 CFCA COCCN1C(=O)/C(=C\c2cccs2)SC1=S 4832775 OKLYVUSGXJYLPP-VQHVLOKHSA-N 285.415 2.596 10 50 CFCA Cc1c(C)c2ccc(O)c(CN3CCCC3)c2oc1=O 489124 DXSGNSQYMKLCOX-UHFFFAOYSA-N 273.332 2.711 10 50 CFCA biogenic O=C1C[C@H](c2ccc(O)c(O)c2)Oc2cc(O)ccc21 898768 MJBPUQUGJNAPAZ-CQSZACIVSA-N 272.256 2.510 10 50 CFCA biogenic,in-vitro CN(C)c1cccc2c1C(=O)c1ccccc1C2=O 3880337 FCWBHVZCSYIWHX-UHFFFAOYSA-N 251.285 2.528 10 50 CFCA CC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(N)cc2)C1 12957747 RYWQNZFJMSYAED-ZDUSSCGKSA-N 278.352 2.657 10 50 CFCA Cc1c(O)ccc(NS(=O)(=O)c2ccccc2)c1C 267134 HVMIMYQWERMEDB-UHFFFAOYSA-N 277.345 2.810 10 50 CFCA Cc1cc(C(=O)NC[C@H]2CCCN2)c(C)n1-c1ccccc1 97655577 GKUYCYQEYQKEKV-OAHLLOKOSA-N 297.402 2.576 10 50 CFCA Cn1ccnc1[C@@H](NCc1ccc2c(c1)CCO2)C1CC1 408514171 YMJRKURQECVYAK-INIZCTEOSA-N 283.375 2.596 10 50 CFCA Nc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 19279052 NQGOTIAYUKPHTA-UHFFFAOYSA-N 281.403 2.587 10 50 CFCA COc1cccc(CNc2cccc([N+](=O)[O-])c2)c1O 2156285 IQZMYOYSNGHNHK-UHFFFAOYSA-N 274.276 2.921 10 50 CFCA COc1cc2c(cc1OC)[C@@H](Cc1ccc(N)cc1)NCC2 71772918 JFUCIADNJXISGH-MRXNPFEDSA-N 298.386 2.716 10 50 CFCA O=C1c2ccccc2C(=O)c2c(NC(=O)C3CC3)cccc21 4903386 QTVWECXVHXYGPA-UHFFFAOYSA-N 291.306 2.811 10 50 CFCA CCOC(=O)c1sc2nc(C)cc(C)c2c1N 51809 NUXMTIQMQARQAV-UHFFFAOYSA-N 250.323 2.672 10 50 CFCA aggregator,in-vitro NC1=NC(=O)/C(=C\c2ccc3ccccc3c2)S1 4174589 GQVDMNNANPFKRB-XYOKQWHBSA-N 254.314 2.769 10 50 CFCA O=C(NCc1ccc(N2CCCC2)cc1)c1cnsc1 1875300415 BYFDUOAWGWGZNS-UHFFFAOYSA-N 287.388 2.673 10 50 CFCA O=C(O)CNc1c2ccccc2nc2ccccc12 3892261 KWTFIXMUBIMLGT-UHFFFAOYSA-N 252.273 2.885 10 50 CFCA CN(C)c1ccc([C@H]2NNC(=S)N2c2ccccc2)cc1 6273411 ASKYFESVHOOCRZ-HNNXBMFYSA-N 298.415 2.651 10 50 CFCA Cc1c(O)c(CN(C)C)cc2c3c(c(=O)oc12)CCCC3 11867467 OPEZLKSXGURQFU-UHFFFAOYSA-N 287.359 2.747 10 50 CFCA O=C(Nc1ccc(O)cc1C(=O)O)c1ccccc1Cl 5092800 PBMSYGPVXIABDU-UHFFFAOYSA-N 291.690 2.996 10 50 CFCA Cc1cc(-c2ccnc3c2ccn3C)cnc1-n1cnnc1 72150178 OJYIKOGMTUKZRT-UHFFFAOYSA-N 290.330 2.524 10 50 CFCA Cc1noc(C)c1CNCc1ccc2c(c1)CCCN2C 110435653 BAMOMNCZUSPRJY-UHFFFAOYSA-N 285.391 2.964 10 50 CFCA CCOc1cccc(/C=C2\SC(=S)N(C)C2=O)c1O 16677481 IPUWSWJKHFNHHA-YFHOEESVSA-N 295.385 2.622 10 50 CFCA CCOC(=O)c1ccc(O)c(CNCc2ccccc2)c1 409444240 ZHQOMMUQQXOJIK-UHFFFAOYSA-N 285.343 2.859 10 50 CFCA COCCN1C(=O)/C(=C/c2ccccc2)SC1=S 2673064 QIEAMGLOQYIFIE-LUAWRHEFSA-N 279.386 2.534 10 50 CFCA Oc1c(Cl)cc(Cl)cc1CN1CCOCC1 31969705 NBTBIZYFQFBWFA-UHFFFAOYSA-N 262.136 2.531 10 50 CFCA CO[C@@H](C)Cn1ccnc1-c1ccccc1-c1cnn(C)c1 2356157136 BLSMLGUQDAHWNU-ZDUSSCGKSA-N 296.374 2.986 10 50 CFCA Cc1ccc(/N=N/c2c(N)nn3c(=O)cc(C)[nH]c23)cc1 100131316 HOWORGVLNVSMBZ-ISLYRVAYSA-N 282.307 2.637 10 50 CFCA COc1cc2c(cc1OC)[C@H](c1ccccc1O)NCC2 34445 MHCUVSNFIKUPME-KRWDZBQOSA-N 285.343 2.645 10 50 CFCA biogenic CCN(CC)Cc1cc(O)c(CN(CC)CC)cc1O 78156 NVTLOLOYAHYCBL-UHFFFAOYSA-N 280.412 2.781 10 50 CFCA Cc1cc(O)c(CN(C)[C@H]2CCN(C)[C@@H](C)C2)cc1C 245798197 XLHUNOZTGQWCHW-HOCLYGCPSA-N 276.424 2.924 10 50 CFCA CC(=O)N1N=C(c2ccc(O)cc2)C[C@@H]1c1ccco1 4292022 LYOWLDNFANILLF-CQSZACIVSA-N 270.288 2.683 10 50 CFCA Cc1cccc(NC(=O)[C@@]23CC[C@@](C)(C(=O)C2=O)C3(C)C)c1 6702106 ZTECIBZPKAIRCC-ZWKOTPCHSA-N 299.370 2.898 10 50 CFCA CCn1nc(C)c(CNCc2cc(OC)ccc2O)c1C 1775988411 PKHVPLRMMNMCRP-UHFFFAOYSA-N 289.379 2.524 10 50 CFCA Cc1c(CNC(=O)N2C[C@@H]3C[C@H]3C2)n(C)c2ccccc12 1875270254 BTANNCQJXLBZIJ-STQMWFEESA-N 283.375 2.648 10 50 CFCA Cc1nc(C)c(CNCc2cccc(F)c2O)s1 311002972 VOXFMNSVPPSKOC-UHFFFAOYSA-N 266.341 2.894 10 50 CFCA CCCCn1ncc(C)c1NC(=O)Cc1ccc(N)cc1 1529133717 DWXZUKDZKILKOS-UHFFFAOYSA-N 286.379 2.755 10 50 CFCA O=C(/C=C/c1ccc(O)c(O)c1)OCc1ccccc1 1642250 WWVKQTNONPWVEL-VQHVLOKHSA-N 270.284 2.854 10 50 CFCA biogenic,in-vitro CSCC[C@H](NC(=O)c1ccc(C(C)C)cc1)C(=O)O 12382928 QEDVWDYAULXVIW-ZDUSSCGKSA-N 295.404 2.746 10 50 CFCA O=C(O)C1=NN(c2ccccc2)C(=O)/C1=C\c1cccs1 5483417 IFFHYHVRFYCZAR-XFXZXTDPSA-N 298.323 2.619 10 50 CFCA COc1ccc(OC)c(-n2c(C)cc(C=O)c2C)c1 615724 RVYUZOBWBARGQJ-UHFFFAOYSA-N 259.305 2.924 10 50 CFCA CCOc1ccccc1NC(=O)c1ccsc1N 16990317 GKDPEFUUOHJAHS-UHFFFAOYSA-N 262.334 2.981 10 50 CFCA COCCOC(=O)C1=C(C)Nc2ccccc2S1 4309329 WYJJFHLLHCSFEA-UHFFFAOYSA-N 265.334 2.625 10 50 CFCA Oc1c(F)cccc1CN[C@H]1CCO[C@@H](C2CC2)C1 1616035625 BAZOZHPNSJMCCA-GXTWGEPZSA-N 265.328 2.579 10 50 CFCA O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)ccc21 4098238 MJBPUQUGJNAPAZ-AWEZNQCLSA-N 272.256 2.510 10 50 CFCA biogenic,in-vitro C/C(NCc1ccc(Cl)cc1)=C1\SC(=S)NC1=O 5454739 KLNRGZYLADRMHW-JXMROGBWSA-N 298.820 2.809 10 50 CFCA C[C@@H](C(=O)N(C)C)N(C)Cc1cc(C(C)(C)C)ccc1O 67675995 QNQFLFZRHIJOGC-LBPRGKRZSA-N 292.423 2.598 10 50 CFCA COC(=O)Cc1ccccc1Oc1ccc(N)cc1 1772572592 OGCODLZZJWOZAL-UHFFFAOYSA-N 257.289 2.777 10 50 CFCA Oc1ccccc1CN1CCCN(Cc2ccccc2O)C1 19324064 DTQFEZKWSNPMLU-UHFFFAOYSA-N 298.386 2.763 10 50 CFCA O=C1NC(=S)S/C1=C\c1cn[nH]c1-c1ccccc1 2362839 HTSYSSQYUMWZJK-POHAHGRESA-N 287.369 2.566 10 50 CFCA COc1ccc(CN2CCc3ccccc3C2)c(O)c1 757265 PWUJXGZZFRFQIZ-UHFFFAOYSA-N 269.344 2.959 10 50 CFCA COc1ccc(-n2c(C)cc(C=O)c2C)c([N+](=O)[O-])c1 450468 ONKJYQIDMGLGIG-UHFFFAOYSA-N 274.276 2.823 10 50 CFCA CCN(CC)c1ccc(CNC[C@@H]2CCCO2)cc1 378566 NGJVPKOSAHIGHX-INIZCTEOSA-N 262.397 2.801 10 50 CFCA COC(=O)C1=C(C)NC(=O)/C1=C\c1cccc2ccccc12 112694 JUJAIHCJCUDADQ-GDNBJRDFSA-N 293.322 2.800 10 50 CFCA O=C(O)c1n[nH]c2ccc(NCc3ccccc3O)cc12 1875299993 GNONYRZZWBSXKI-UHFFFAOYSA-N 283.287 2.579 10 50 CFCA CN(CCN=[N+]=[N-])c1cc(Br)c2nonc2c1 643936631 HJJHNACXTQYRJI-UHFFFAOYSA-N 297.116 2.732 10 50 CFCA CCOC(=O)c1c(C)oc2c1C(=O)C(=O)c1ccccc1-2 2277817 KGSBZGDPDAQERI-UHFFFAOYSA-N 284.267 2.811 10 50 CFCA CCN(CC)c1ccc(CN2CCn3cncc3C2)cc1 72133961 SJVNYOWRZPOMRA-UHFFFAOYSA-N 284.407 2.745 10 50 CFCA Cc1ccc(S(=O)(=O)Cc2ccc(N)cc2)cc1 1428308 PAZPBJJIOPGWOO-UHFFFAOYSA-N 261.346 2.551 10 50 CFCA CCOC(=O)c1ccnc(Oc2ccc(N)cc2)c1 83251958 JMHHPLAVVCKKFZ-UHFFFAOYSA-N 258.277 2.633 10 50 CFCA O=[N+]([O-])c1ccc([C@@H]2CN[C@@H](c3ccccc3O)O2)cc1 19798881 PBOFWEIDAMJOSD-LSDHHAIUSA-N 286.287 2.660 10 50 CFCA COC(=O)c1sc2c(cnc3ccccc32)c1O 26508018 AUBJQRCRVBKCJZ-UHFFFAOYSA-N 259.286 2.942 10 50 CFCA Oc1ccccc1CNCCc1ccc2c[nH]nc2c1 790617701 BUSMGQPYUIHJPQ-UHFFFAOYSA-N 267.332 2.601 10 50 CFCA CN(C)c1ccc(CN(C)c2nc3cnccc3n2C)cc1 2325765872 LQQBRERFLCDGPL-UHFFFAOYSA-N 295.390 2.671 10 50 CFCA C[C@@H]1CCCN(c2ccc(CNc3ncncn3)cc2)C1 219015479 BGZYLGYFJPUOQW-CYBMUJFWSA-N 283.379 2.720 10 50 CFCA CCCN/C=C1\C(=O)N(c2ccc(C)c(C)c2)N=C1C 109834102 LXZSANICQOHKLF-GDNBJRDFSA-N 271.364 2.909 10 50 CFCA Cc1ocnc1CNCc1c(O)ccc(Cl)c1F 1875284630 BWLLMJVTMBKKOA-UHFFFAOYSA-N 270.691 2.771 10 50 CFCA Cc1cc(O)c(CN(C)[C@@H]2CCN(C)[C@@H](C)C2)cc1C 245798190 XLHUNOZTGQWCHW-GOEBONIOSA-N 276.424 2.924 10 50 CFCA CN(C)c1ccc(CNCc2ccc(C(=O)O)cc2)cc1 6871516 ZDBLJBFKAALYMV-UHFFFAOYSA-N 284.359 2.741 10 50 CFCA CCN(CC)c1ccc(CN2CCC[C@H](CO)C2)cc1 757302 ZHBKSQVEVGBEPO-INIZCTEOSA-N 276.424 2.737 10 50 CFCA O=C1C(=O)c2cc([N+](=O)[O-])ccc2-c2ccccc21 1686937 KNAXWOBOCVVMST-UHFFFAOYSA-N 253.213 2.641 10 50 CFCA in-vivo C[C@@H]1CCCC[C@@H]1CC(=O)NCc1cccc(O)c1O 952994540 QVTVUHWJCJXOBM-VXGBXAGGSA-N 277.364 2.930 10 50 CFCA CN(CCCO[C@H]1CCCCO1)c1ccc2c(c1)OCO2 170595559 IAAOXFZTNBWZLM-INIZCTEOSA-N 293.363 2.785 10 50 CFCA CC(C)(C)c1ccc(CN2CC=C[C@H](C(=O)O)C2)c(O)c1 2325792675 COUAQAXQJNKWIY-ZDUSSCGKSA-N 289.375 2.762 10 50 CFCA COc1cccc(C(=O)C(=O)c2cccc(OC)c2)c1 2168289 PJGXOGKIVAJFTE-UHFFFAOYSA-N 270.284 2.769 10 50 CFCA in-vivo C[C@@H](N[C@@H](CO)Cc1ccoc1)c1cc(F)cc(F)c1O 2325794961 XYXYNBKCLKAAEC-BXKDBHETSA-N 297.301 2.518 10 50 CFCA Cc1ccc(-c2ccc(/C=C3/C(=O)NC(=O)N=C3O)o2)cc1 8995838 JTKIZRWVKQEKAS-UHFFFAOYSA-N 296.282 2.845 10 50 CFCA O=C1N=C(O)/C(=C/c2ccc(Cl)cc2Cl)C(=O)N1 17112513 WAAZGQNLGMOSCN-UHFFFAOYSA-N 285.086 2.583 10 50 CFCA CC(=O)N1N=C(c2ccccc2O)C[C@@H]1c1ccco1 4488457 VKKOPGVFFDIYFA-CYBMUJFWSA-N 270.288 2.683 10 50 CFCA O=C(O)CCN1C(=O)C(=C2CCCCC2)SC1=S 1776110941 KWJKMYPUOCBAFZ-UHFFFAOYSA-N 285.390 2.540 10 50 CFCA C[C@H]1CCCN(c2ccc(CNc3ncncn3)cc2)C1 219015559 BGZYLGYFJPUOQW-ZDUSSCGKSA-N 283.379 2.720 10 50 CFCA COc1ccc(O)c(CNC(=O)C[C@@H]2CCCC2(F)F)c1 934942930 RNTLRJVUBWEFLJ-NSHDSACASA-N 299.317 2.843 10 50 CFCA O=c1cc(-c2ccccc2)oc2c(O)c(O)cc(O)c12 5934539 ZFKKRRMUPBBYRS-UHFFFAOYSA-N 270.240 2.577 10 50 CFCA biogenic,in-vitro CN1C(=O)/C(=C/c2ccccc2F)SC1=S 1091020 CNPHAXKQIXUQDS-TWGQIWQCSA-N 253.323 2.657 10 50 CFCA CC(=O)N[C@H](c1ccco1)c1ccc2cccnc2c1O 102566 HEZNTDQCEKDWGC-HNNXBMFYSA-N 282.299 2.759 10 50 CFCA COc1ccc(N2CCN(Cc3ccc(O)cc3)CC2)cc1 67519081 WGQXHFLNDUDANR-UHFFFAOYSA-N 298.386 2.723 10 50 CFCA COc1cccc(O)c1[C@H](C)N[C@H](C)c1ccnc(O)c1 1875285333 KBMLEAWXAVKQRB-MNOVXSKESA-N 288.347 2.913 10 50 CFCA CCOC(=O)c1sc2c(nc3c(C)cccn32)c1O 45027524 XKTZPJDOSMIVDI-UHFFFAOYSA-N 276.317 2.740 10 50 CFCA Nc1ccc(NC(=O)[C@@H]2Cc3ccccc3S2)cc1 110408788 AQLVXDOMVSFFCL-AWEZNQCLSA-N 270.357 2.924 10 50 CFCA COc1cccc(CN(C)[C@@H](C)c2ccncc2)c1O 65384255 JSBWVDDTUJCSMP-LBPRGKRZSA-N 272.348 2.989 10 50 CFCA CN1CCc2cc(OC[C@H]3C[N@]3Cc3ccccc3)ccc21 1875378659 IVWMRYGWQIZWAK-UTKZUKDTSA-N 294.398 2.942 10 50 CFCA Nc1ccc(OCCCOc2ccc(N)cc2)cc1 2165123 KWFFEQXPFFDJER-UHFFFAOYSA-N 258.321 2.699 10 50 CFCA in-vitro O=C1C=CC(=O)N1c1c2ccccc2nc2ccccc12 4513996 NCFIKBMPEOEIED-UHFFFAOYSA-N 274.279 2.817 10 50 CFCA in-vitro Cc1cc(C)c(/C=C2\SC(=S)N(N)C2=O)c(C)c1 15016238 QPRNADBWLWUTQL-WDZFZDKYSA-N 278.402 2.687 10 50 CFCA CC1=NN(c2nc3ccccc3s2)C(=O)/C1=C(/C)O 100139323 IBDVNNAPRVBIRI-FLIBITNWSA-N 273.317 2.851 10 50 CFCA Cc1ccccc1C(=O)N1CCN(c2ccc(N)cc2)CC1 533392 JFJKNOYXQUSGIB-UHFFFAOYSA-N 295.386 2.540 10 50 CFCA CCc1noc(CN(CC)Cc2cc(C)ccc2O)n1 65406892 RUJFNSMXSSFPJA-UHFFFAOYSA-N 275.352 2.668 10 50 CFCA Cc1ccc(N2NC(=O)/C(=C/c3cccs3)C2=O)cc1 4471499 PBUDZBXDLRTJFA-LCYFTJDESA-N 284.340 2.518 10 50 CFCA Nc1ccc(Oc2nc3ccccc3n3cnnc23)cc1 65000970 JJSLFMGQIHLTFP-UHFFFAOYSA-N 277.287 2.652 10 50 CFCA COc1cc(Cl)ccc1/N=N/N1CCOCC1 17994748 GOGHUEKFBZOZKN-BUHFOSPRSA-N 255.705 2.680 10 50 CFCA O=C(NCc1cccc(O)c1O)[C@H]1C[C@@H]1C1CCCCC1 952991968 GGGPIEFEEZQAMR-KGLIPLIRSA-N 289.375 2.930 10 50 CFCA Cc1ccc(/C=C2/SC(=S)N(C)C2=O)s1 1140323 AMMOUJJDAXVRDV-VMPITWQZSA-N 255.389 2.888 10 50 CFCA CN(C)c1ccc(/C=C/C(=O)O)cc1Br 234266633 WFGDKJLNEXVHJS-GQCTYLIASA-N 270.126 2.613 10 50 CFCA O=C(NC1=NN(c2ccccc2)C(=O)C1)Nc1ccccc1 1764541 CKZPYQNHZOAVBK-UHFFFAOYSA-N 294.314 2.559 10 50 CFCA C[C@@H]1CN(Cc2cccc(C(C)(C)C)c2O)CCN1C 67884988 BBTCAQFPANWOHS-CYBMUJFWSA-N 276.424 2.826 10 50 CFCA c1cn(C2CC2)c(-c2ccc(N3CCOCC3)cc2)n1 1875242193 MIIHSIYSXCYKJS-UHFFFAOYSA-N 269.348 2.722 10 50 CFCA Oc1ccc(Cl)cc1CN[C@@H]1c2ccccc2C[C@H]1O 1857533004 WSRQOABYIPUFMX-HZPDHXFCSA-N 289.762 2.794 10 50 CFCA CCN1C(=O)/C(=C\c2ccc(F)cc2)C(C(=O)OC)=C1C 5795142 LPHDFOJHKCNDHM-LCYFTJDESA-N 289.306 2.518 10 50 CFCA COc1ccc(C2C(=O)c3ccccc3C2=O)cc1 100015486 XRCFXMGQEVUZFC-UHFFFAOYSA-N 252.269 2.858 10 50 CFCA world CC1=NNC(=O)C1=CNc1cccc(C(F)(F)F)c1 2042436028 CAPKWUCYJBKHRO-UHFFFAOYSA-N 269.226 2.507 10 50 CFCA Cc1ccccc1SC=C1C(=O)OC(C)(C)OC1=O 1404308 DIKLMHLPXPERKG-UHFFFAOYSA-N 278.329 2.807 10 50 CFCA Cc1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O 3844571 FYXKXZFTZBYYNP-UHFFFAOYSA-N 267.240 2.679 10 50 CFCA biogenic,in-vitro COc1ccc(N2CCN(c3ccc(C)nn3)[C@@H](C)C2)cc1 95383983 BLVXDVZJGYAINO-AWEZNQCLSA-N 298.390 2.509 10 50 CFCA Cc1c(CNC(=O)N2C[C@H]3C[C@H]3C2)n(C)c2ccccc12 1875270252 BTANNCQJXLBZIJ-BETUJISGSA-N 283.375 2.648 10 50 CFCA COCCN1C(=O)/C(=C\c2ccc(C)cc2)SC1=S 2682690 CVLHUJLZRSQEOW-FMIVXFBMSA-N 293.413 2.843 10 50 CFCA Cn1cnnc1CSc1ncc(-c2ccccc2)n1C 160999799 NXIPINIGZUSYKJ-UHFFFAOYSA-N 285.376 2.508 10 50 CFCA C/C(NCc1cccc(Cl)c1)=C1\SC(=S)NC1=O 5454744 KURYGWBSXXRSOP-JXMROGBWSA-N 298.820 2.809 10 50 CFCA CC[C@H](NC[C@H](O)C(C)(C)C)c1ccccc1O 155809468 AJPHWXIWMXEWSO-JSGCOSHPSA-N 251.370 2.840 10 50 CFCA COc1ccc(N(C)Cn2nnc3ccccc32)cc1 5328809 ZRIDPKSVOHXIQB-UHFFFAOYSA-N 268.320 2.534 10 50 CFCA O=c1c(-c2ccc(O)cc2)coc2cc(O)c(O)cc12 391977 GYLUFQJZYAJQDI-UHFFFAOYSA-N 270.240 2.577 10 50 CFCA endogenous,in-man