smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C(ON1C(=O)c2ccccc2C1=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1 1060282 SVRUYRGMSGCBPN-UHFFFAOYSA-N 412.357 2.855 30 40 HFEB C=C(C)Cn1c(=O)c2c(nc3n(-c4cc(C)ccc4OC)c(C)c(C)n23)n(C)c1=O 4386501 NEUDRBTYGMCMRZ-UHFFFAOYSA-N 407.474 2.649 30 40 HFEB C=CCSc1nnc(NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)s1 9779133 ALDNCSVBPWNMAB-AWEZNQCLSA-N 424.573 2.998 30 40 HFEB O=[N+]([O-])c1cccc(/C=N\N=c2/sc3ccccc3n2CCCS(=O)(=O)O)c1 15133545 HEDOTVDDPGZFIU-AQHVKWFBSA-N 420.472 2.824 30 40 HFEB C=CCn1c(COc2ccc(F)cc2)nnc1S[C@H](C)C(=O)NC[C@@H]1CCCO1 32943398 FJQUSHXMQHHOTD-PBHICJAKSA-N 420.510 2.958 30 40 HFEB O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1)c1ccccc1 101315277 RBVLGJOSDNYXEH-SCQYRGFBSA-N 418.515 2.779 30 40 HFEB Cc1sc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C#N)c1C 4570285 AAFPKDQEYRNWKP-UHFFFAOYSA-N 405.501 2.510 30 40 HFEB Cc1cc2nc(C)c(CCC(=O)O[C@H](C)C(=O)NC3(C#N)CCCCC3)c(C)n2n1 23329097 XKZZCGGGSAYACF-QGZVFWFLSA-N 411.506 2.862 30 40 HFEB C=C(C)COc1ccc([C@H](CC(=O)N2CCOCC2)c2oc(C)cc(=O)c2O)cc1 96115588 OBCZKZMWBAXDGO-IBGZPJMESA-N 413.470 2.990 30 40 HFEB biogenic CC/C(NCCc1ccc(OC)c(OC)c1)=C1/C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O 100158104 RCAMWLJSPXKAOG-ZWUNQBBJSA-N 417.502 2.857 30 40 HFEB C=CC[C@]1(Cl)C(=O)C(Cl)=C(NC[C@@H](O)COc2ccccc2)C1(OC)OC 100747254 YLFIDKCPLBXNJA-ACJLOTCBSA-N 416.301 2.592 30 40 HFEB biogenic CC(=O)ON=C1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-] 102415210 GFCRPXSPILALEN-UHFFFAOYSA-N 417.246 2.615 30 40 HFEB COc1ccc([C@H](CC(=O)Nc2ccc(C3(C#N)CC3)cc2)NS(C)(=O)=O)cc1 225953737 UWASZLFYIFLBEB-IBGZPJMESA-N 413.499 2.869 30 40 HFEB COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C/c2ccc(OCC(N)=O)cc2)C1=O 5784160 GVLQMQUZQKHLRZ-XDHOZWIPSA-N 406.438 2.736 30 40 HFEB CCCCOc1cccc(N2/C(=N/C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 9419729 RCLTVWNGVZGVGK-BPNFLLTHSA-N 408.545 2.877 30 40 HFEB Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)cc1C 20310023 AQIRCAKKZDKWBO-FQEVSTJZSA-N 409.486 2.934 30 40 HFEB Cc1cc(C)nc(SCC(=O)OCC(=O)N(CCC#N)c2ccccc2F)n1 21703051 LERAKYNSIRHMCD-UHFFFAOYSA-N 402.451 2.815 30 40 HFEB COc1cc(/C=N/N2C(=O)CSC2=S)ccc1OCC(=O)Nc1ccccc1 33648546 CHKVOGASIDRXBE-KEBDBYFISA-N 415.496 2.907 30 40 HFEB C=CCOc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-] 409409105 SROSBHKNTAWMHC-GVAFMPQTSA-N 401.806 2.954 30 40 HFEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(I)cc1)C31CC1 1058631 NJDZIZYSGJRXKN-MMNWFBIOSA-N 418.234 2.822 30 40 HFEB C[C@H](/C=N/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccccc1 4934900 VALBRUVFPYWVBJ-NPQOUYBPSA-N 418.475 2.817 30 40 HFEB COc1cc(/C=C(/C(=O)N2CCOCC2)c2nc3ccccc3[nH]2)ccc1OCC#N 7488837 ILXYAXYULMOINQ-SAPNQHFASA-N 418.453 2.873 30 40 HFEB N#Cc1nc(-c2ccccc2F)oc1N1CCC(C(=O)Nc2c[nH]ccc2=O)CC1 32074980 XXQXTLXVGCUFHX-UHFFFAOYSA-N 407.405 2.896 30 40 HFEB COc1cc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)c([N+](=O)[O-])cc1OC 3386937 ZQOUFSNYSSMNHJ-UHFFFAOYSA-N 413.386 2.716 30 40 HFEB C/N=C(/Nc1cccc(F)c1)S[C@@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O 6014725 FAZFWPYPYMAQKL-OAHLLOKOSA-N 401.419 2.987 30 40 HFEB C=CCNC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 15609255 XOBUBYDQMFULNP-UHFFFAOYSA-N 421.906 2.515 30 40 HFEB CC[C@@H](C)Oc1c(OC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-] 409404479 CZQMRTSLXWVRCF-RUUSSUOPSA-N 413.430 2.922 30 40 HFEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1)C1CC1 5267333 VLAPYUISKPAMPQ-SDKJVGCKSA-N 404.435 2.717 30 40 HFEB CCN(CC)C(=O)COc1ccc(-c2nc3n(c(=O)c2C#N)CCCCS3)cc1 5607357 GXMQZKXSYAAKTE-UHFFFAOYSA-N 412.515 2.915 30 40 HFEB COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(O)c1 6412009 PPRXGTSIFQMIAG-RNODOKPDSA-N 409.438 2.940 30 40 HFEB biogenic CCN(CC)c1ccc(N2/C(=N/C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 15890552 PTNFQYGSXNNQOE-CMQBPOAVSA-N 407.561 2.544 30 40 HFEB N#Cc1ccc(CS(=O)(=O)CC(=O)NCCc2ccc(C(F)(F)F)cc2)cc1 48363514 ZDZPQLNEWIUVMS-UHFFFAOYSA-N 410.417 2.851 30 40 HFEB Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2[C@@H]2C[C@@H]3CC[C@@H]2C3)c1 101309759 KILWCWIZDXQLCF-HKFYNFFUSA-N 418.584 2.823 30 40 HFEB CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 101312218 BTWYQMBYOICNAT-LTUGMUNRSA-N 417.350 2.851 30 40 HFEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@H]2c2cccs2)cc1 102869207 MWICQBHOXPXRKO-GHNGSUTGSA-N 417.483 2.577 30 40 HFEB O=C(CNc1ccccc1Cl)NCC#CCNC(=O)CNc1ccccc1Cl 681338635 DVJLJHHHPQRTJB-UHFFFAOYSA-N 419.312 2.753 30 40 HFEB Cc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 9259805 BXFSXTCTDSMEKJ-LZYBPNLTSA-N 424.482 2.883 30 40 HFEB COc1ccccc1CN1/C(=N/C(=O)C2CCCCC2)S[C@H]2CS(=O)(=O)C[C@H]21 15894386 CZLDWRRISMTDSF-XANXLALBSA-N 422.572 2.873 30 40 HFEB O=C(/C=C/c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1 16741870 LEAABMSTUACHMB-DGSRBQDKSA-N 422.481 2.980 30 40 HFEB N#Cc1ncn(Cc2nc3scc(-c4ccc(Br)cc4)c3c(=O)[nH]2)n1 21914398 YYGSUJFZKFZGMN-UHFFFAOYSA-N 413.260 2.926 30 40 HFEB C=CCNS(=O)(=O)c1ccc(Br)c(C(=O)Nc2cccc(C)n2)c1 24924968 ZVSKORXRTUKQMY-UHFFFAOYSA-N 410.293 2.869 30 40 HFEB CCOCCOc1ccc(Br)cc1S(=O)(=O)N(CC#N)C(C)C 96000293 GGCYJCJOFQWHPG-UHFFFAOYSA-N 405.314 2.787 30 40 HFEB C=CCn1/c(=N/C(=O)CSCC(=O)Nc2cc(C)on2)sc2ccccc21 100825490 HAWDKBKSRRZIOI-ZZEZOPTASA-N 402.501 2.984 30 40 HFEB CCOc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)cc1OC 409401154 AJDJUEGYIPFKLO-KUDNYVPYSA-N 419.275 2.997 30 40 HFEB Cc1ccccc1[C@@H](c1ccccc1)C(COS(C)(=O)=O)COS(C)(=O)=O 2037087 UCUZQOQAUDVEKM-IBGZPJMESA-N 412.529 2.696 30 40 HFEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 2648198 PTUXCJAAUBCPOA-MRXNPFEDSA-N 411.845 2.742 30 40 HFEB CC(C)N1C(=O)c2ccccc2N2C(=O)CC[C@]21C(=O)OCc1cccc(C#N)c1 7566676 HKXUYYIRSNSEOI-HSZRJFAPSA-N 403.438 2.989 30 40 HFEB COc1ccc([C@H](CNC(=O)Cn2cnc(C#N)n2)c2c[nH]c3ccccc23)cc1 14144215 JHVLHQQZUMLAQK-SFHVURJKSA-N 400.442 2.588 30 40 HFEB Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2)cc1 32502866 VPTJKEMTLDFUJT-UGJKGHESSA-N 418.515 2.978 30 40 HFEB COc1cc(C#N)ccc1OCCCC(=O)OCc1cc(=O)n2cc(C)ccc2n1 40133345 RXARWVUNYWLEPF-UHFFFAOYSA-N 407.426 2.786 30 40 HFEB CNS(=O)(=O)c1ccc(/C=C/C(O)=N/S(=O)(=O)c2ccc(Cl)cc2)cc1 78517662 PKWZPWWEQVXPSK-NYYWCZLTSA-N 414.892 2.607 30 40 HFEB COc1ccccc1N1/C(=N\C(=O)C2CCCCC2)S[C@H]2CS(=O)(=O)C[C@H]21 102480368 PQBOUERFOZOMQM-RSBDWGPQSA-N 408.545 2.877 30 40 HFEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)cc(Br)c1O 169684205 QNEWOBXQZVZESB-ZKRWNBEQSA-N 405.248 2.694 30 40 HFEB N#C[C@]1(C(=O)O)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1 218212939 BPDRCHRYEYNIIR-YQQAZPJKSA-N 406.257 2.983 30 40 HFEB COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)Nc1ccc(C2(C#N)CC2)cc1 226069108 FCLQIBOGIJSBQX-UHFFFAOYSA-N 417.462 2.649 30 40 HFEB COc1cc(C#N)ccc1CN1CCC(OC)(c2nc(C3CCOCC3)no2)CC1 569749813 KUBFVXUXNWQPAI-UHFFFAOYSA-N 412.490 2.982 30 40 HFEB CO[C@@H]1CC(=O)[C@]23C(=O)N[C@H](CC(C)C)[C@@H]2C(C)=C[C@H](O)[C@@H]3C=CCC[C@H]2O[C@@]12C 1534676399 DHCMROBHCOUVLU-DQBQZUIASA-N 417.546 2.552 30 40 HFEB CN(C)S(=O)(=O)c1cc(C(=O)[C@@H](C#N)c2nc3ccccc3n2C)ccc1Cl 40162362 ZUTBXAYOJRMLLX-CYBMUJFWSA-N 416.890 2.967 30 40 HFEB N#Cc1ccnc2c1cc(I)n2S(=O)(=O)c1ccccc1 95920000 DESXJOPVMAACAL-UHFFFAOYSA-N 409.208 2.750 30 40 HFEB Cc1cc(C#N)ccc1S(=O)(=O)N1CC(=O)Nc2ccc(Br)cc21 95946299 LHNRTPIOWSQUIA-UHFFFAOYSA-N 406.261 2.777 30 40 HFEB COc1ccc(N2C(=O)C[C@@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)cc1 113564709 RFFPHSMRBIWYPN-MRXNPFEDSA-N 419.466 2.717 30 40 HFEB COc1ccc(OC)c(N([C@@H](C)C(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)c1 220213091 RHURYPNRWUITDN-AWEZNQCLSA-N 417.487 2.563 30 40 HFEB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Nc2ccc(CC#N)cc2)s1 225848770 SKNSNBZLERMBBD-UHFFFAOYSA-N 413.484 2.966 30 40 HFEB N#Cc1cccc(C(=O)N2Cc3ccnn3[C@@H](CC(=O)NCCc3cccs3)C2)c1 585095794 LJNPTMXRONDOKY-IBGZPJMESA-N 419.510 2.762 30 40 HFEB N#C/C(=N\Nc1ccc(I)cc1)c1nnc2n1CCCCC2 5446856 VKHSVOJFWYPDRF-CPNJWEJPSA-N 406.231 2.949 30 40 HFEB COc1ccc(CCN2C(=O)C[C@@H](C(N)=O)S/C2=N\c2ccccc2)cc1OC 13116814 UQAHWZRQVPQFNP-NKWDDMGQSA-N 413.499 2.753 30 40 HFEB COC(=O)CSc1nc2n(n1)[C@H](c1cccc(O)c1)C1=C(C[C@H](C)CC1=O)N2 22608640 VPIOKDAYSUHOPP-DYZYQPBXSA-N 400.460 2.517 30 40 HFEB O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2 101309739 KIYDPVNUNJVULQ-HKFYNFFUSA-N 418.584 2.905 30 40 HFEB CC(=O)OCC(=O)[C@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]34O[C@@H]4C[C@@]21C 120715172 MONKXVNQUJNHLQ-LYXYLDMWSA-N 414.498 2.535 30 40 HFEB O=C(OCC#CCSc1nnc(-c2ccco2)o1)C1=C[C@@H]2C=CC=C[C@H]2OC1=O 4501887 PCBHEELMLQKYOU-DZGCQCFKSA-N 410.407 2.562 30 40 HFEB C=CCNC(=O)Cc1csc(SCC(=O)Nc2ccc(NC(C)=O)cc2)n1 8850397 MCFIHNWMMAMQOD-UHFFFAOYSA-N 404.517 2.677 30 40 HFEB Cc1sc(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C#N)c1C 19824018 ZROJELBWCIIYTF-UHFFFAOYSA-N 412.515 2.722 30 40 HFEB COc1ccc(OC)c([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)c1 20264066 KEMAPWJIWRLBEJ-GOSISDBHSA-N 416.499 2.905 30 40 HFEB Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccc(Cl)c1 102735091 CGXDAMXQMGEXKG-GROYHEBESA-N 402.882 2.663 30 40 HFEB CO[C@@]12C[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]3(O)[C@@H]3CCC4=CC(=O)CC[C@]4(CO1)[C@H]32 118936476 PGKJNAXCLTZKDU-JPUUQXDCSA-N 414.498 2.696 30 40 HFEB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1ccc(CC#N)cc1 223528183 HRHPFYFELPBPOM-UHFFFAOYSA-N 401.488 2.583 30 40 HFEB Cc1cc(C)c[n+](C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1 11851715 IJAJZQUMGJEIJS-UHFFFAOYSA-O 419.482 2.817 30 40 HFEB CCNC(=S)N/N=C/c1cc(I)c(OC(C)C)c(OC)c1 108046837 DYEPUICDWPLHPZ-CAOOACKPSA-N 421.304 2.905 30 40 HFEB CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 118930574 IKJVLEFNIBROAJ-LTGUEPTQSA-N 418.530 2.598 30 40 HFEB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(CC#N)cc1 225149578 JVTJHTXSXAHGIR-IBGZPJMESA-N 401.488 2.945 30 40 HFEB CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCO)cc1 2462993 QGXJXLVRBRORLA-GOSISDBHSA-N 400.862 2.977 30 40 HFEB C=CCN(CC=C)C(=O)CN1C(=O)N[C@](C)(c2ccc3cc(OC)ccc3c2)C1=O 3360268 IGCGTFACSUZCAZ-HSZRJFAPSA-N 407.470 2.816 30 40 HFEB Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccccc1F 4311858 MMAYJVFARYQKLO-FQEVSTJZSA-N 422.460 2.922 30 40 HFEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(OC)c(OC)c1 5045112 YLLUMDIAASUKCL-SFHVURJKSA-N 401.415 2.830 30 40 HFEB C=CCn1c(S[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2ccccc21 5619035 NZAANSZQAAIJNL-CYBMUJFWSA-N 416.528 2.989 30 40 HFEB C=CCn1c(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)nnc1-c1ccco1 9263879 SSQSKHQEJYYKCB-UHFFFAOYSA-N 424.486 2.645 30 40 HFEB CCN(CC)S(=O)(=O)c1nnc(/N=C(\O)c2ccccc2Br)s1 20486172 HZULBNIHKCEARA-UHFFFAOYSA-N 419.326 2.967 30 40 HFEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cc2c(cc1Br)OCO2 169682455 RUFGSPYMQCBMRA-QBPZXMGASA-N 403.232 2.709 30 40 HFEB N#Cc1ccc(N2C[C@H]3CCN(S(=O)(=O)Cc4cccc(Cl)c4)[C@H]3C2)nc1 1889205943 CDZMOBHZWDPHOX-AEFFLSMTSA-N 402.907 2.647 30 40 HFEB C/N=C1\S/C(=C/c2cc(I)c(O)c(OC)c2)C(=O)N1C 4694884 JNFMHOMBOJPMCY-YVXGUKKJSA-N 404.229 2.537 30 40 HFEB CCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCOC)c2ccccc21 6419904 JCPZJPPQSVZRNS-DEOSSOPVSA-N 420.465 2.740 30 40 HFEB CSc1cccc(N2C(=O)N(Cc3cccc(C#N)c3)[C@H]3CS(=O)(=O)C[C@@H]32)c1 6817579 VTGZWGYXDOGGLQ-OALUTQOASA-N 413.524 2.888 30 40 HFEB CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)cc1 9411262 APQLJYIMWISDAQ-GOSISDBHSA-N 417.483 2.734 30 40 HFEB CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](C)C2)[C@]12C(=O)N(CC(C)C)c1ccccc12 10339242 SWMMGQJPSYQXAV-SHACYNPGSA-N 424.497 2.944 30 40 HFEB C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1ccc(C(F)(F)F)cc1 15230821 XGNJQVIZZDHDNP-ZDUSSCGKSA-N 407.348 2.643 30 40 HFEB COc1cc(/C=N/n2cnc3ccccc3c2=O)ccc1OC(=O)c1cccnc1 19331101 JPCRAXLHLIIRLN-BRJLIKDPSA-N 400.394 2.902 30 40 HFEB O=C1CC(c2ccccc2)CC(=O)C1=CNCCN1CCN(Cc2ccccc2)CC1 100428262 KGGSGCLFJCYHMZ-UHFFFAOYSA-N 417.553 2.994 30 40 HFEB CCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCOCCO)cc1 102892411 KUKNLDPOSBDFSC-SELCWUDQSA-N 417.483 2.577 30 40 HFEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(OC)c(OC)cc2C)C1=O 409081323 NNXXRPXAKBVVBL-GDNBJRDFSA-N 405.472 2.970 30 40 HFEB COc1ccc(OC)c(/C=N/Nc2nncn2/N=C/c2cc(OC)ccc2OC)c1 4610952 MXCKVPPHFRFSAM-MCRAESJJSA-N 410.434 2.641 30 40 HFEB C/C(=N\N)[C@@H](CN1CCOCC1)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 5831748 COLVBLXTZSBAMV-YRLHZAROSA-N 421.497 2.914 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccn2)cc1F 13692737 QPIGAFQCJBZCOA-LJQANCHMSA-N 413.449 2.759 30 40 HFEB COc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc1 18191247 FPBXZRVDTNPQOW-KRWDZBQOSA-N 415.515 2.908 30 40 HFEB COC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc(OC)c(Cl)c1 224960419 SRRMTCQBQKTMPM-UHFFFAOYSA-N 408.863 2.783 30 40 HFEB O=S(=O)(c1nnc(/N=C(\O)c2ccccc2Br)s1)N1CCCC1 8587907 WYOAFDSQAZBVHK-UHFFFAOYSA-N 417.310 2.721 30 40 HFEB Cc1cc(C)nc(-n2nc(C)c(C#N)c2NS(=O)(=O)c2ccc(Cl)cc2)n1 14608429 LPQHDOQTMUNPJW-UHFFFAOYSA-N 402.867 2.913 30 40 HFEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 101306616 PKBFLIZPVDIMDM-UGJKGHESSA-N 418.515 2.665 30 40 HFEB CCOC(=O)[C@]1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(C)cc1 218164546 KBOSWTUQJDJAMR-SVFBPWRDSA-N 413.451 2.737 30 40 HFEB C=CCSc1nnc(NC(=O)CN(c2ccc(CC)cc2)S(C)(=O)=O)s1 225866008 YERATGRWMPGCPA-UHFFFAOYSA-N 412.562 2.783 30 40 HFEB C[C@@H](NC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCOCC1)c1ccccc1 2377797 HDRHTEBEVKCKSD-SJLPKXTDSA-N 401.470 2.951 30 40 HFEB CN(/N=C/c1ccc(O)cc1O)c1nc(N2CCCCC2)nc(N2CCCCC2)n1 4524112 UQJHOEGRWNESNV-PXLXIMEGSA-N 411.510 2.734 30 40 HFEB CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1cccc(OC)c1 5307577 DFMPCQGGWDACQK-BPNFLLTHSA-N 410.561 2.728 30 40 HFEB C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 6658655 GOAQEOPMALZDEP-PSBAMICTSA-N 416.524 2.756 30 40 HFEB C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)N3[C@H](C)CCC[C@H]3C)cc2)C1 8222360 GNJCBKJDMCIUAW-KZNAEPCWSA-N 413.518 2.510 30 40 HFEB COc1ccc(N2C(=O)NC(=O)[C@H](/C=N/c3ccc(Cl)c([N+](=O)[O-])c3)C2=O)cc1 9933830 PXLMGANRGPZNGG-QOJWJBQSSA-N 416.777 2.858 30 40 HFEB C=CCN1C[C@H](C(=O)N[C@@H]2CC(C)(C)Cc3nc(-c4ccncc4)ncc32)CC1=O 12221125 ZHFIJSXBWPWFRD-VQIMIIECSA-N 405.502 2.703 30 40 HFEB O=C1C(=CNc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C(=O)c2ccccc21 100938322 RSRYOPMZNGIMCB-UHFFFAOYSA-N 406.423 2.652 30 40 HFEB CN1/C(=C\C(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)C(C)(C)c2ccccc21 102272289 RLQACIVVZVSVOZ-JWDQFBDLSA-N 424.497 2.585 30 40 HFEB CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1OC 102657534 CBNMAHZYJUFWRY-QNFDFVDRSA-N 410.561 2.728 30 40 HFEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@@H]2c2cccc([N+](=O)[O-])c2)s1 102930152 RCLAQHSJBJSSQH-MRPLLJTBSA-N 412.383 2.974 30 40 HFEB COCC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccccc1F 102959786 UWHNVRKABOKTQZ-XATMHOQWSA-N 414.462 2.590 30 40 HFEB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCC(C)C)C2=O)cc1OC 409211685 NUMYVGJRSZVKPY-YVLHZVERSA-N 402.472 2.516 30 40 HFEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)cc(OCC)c1OC 409390628 GHOLFRXKDVFMMM-SFQUDFHCSA-N 407.426 2.884 30 40 HFEB N#Cc1ccc(C(=O)NCCN2C(=O)S/C(=C/c3ccc([N+](=O)[O-])cc3)C2=O)cc1 3395621 DHDJLUXHFRRXEQ-GZTJUZNOSA-N 422.422 2.933 30 40 HFEB O=C(/C=C1\NCCc2cc3c(cc21)OCCCO3)CCN1C(=O)c2ccccc2C1=O 5422072 PVHQJVXYDJHFOG-MOSHPQCFSA-N 418.449 2.590 30 40 HFEB COc1ccccc1NC(=O)Cc1nnc(SCC(=O)c2ccc(C#N)cc2)n1C 9426817 QZTUAHDWSFZZDF-UHFFFAOYSA-N 421.482 2.852 30 40 HFEB CCc1ccccc1NC(=O)CN1CCN([C@@H](C)C(=O)Nc2cccc(C#N)c2)CC1 22815083 BACLVKSIADRLPJ-SFHVURJKSA-N 419.529 2.704 30 40 HFEB CC(C)(C)C(=O)/C=C1\SCC(=O)N1CC(=O)Nc1ccc2c(c1)OCCCO2 23714320 YTQABDHSPMPKSC-GRSHGNNSSA-N 404.488 2.818 30 40 HFEB Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccco1 102489495 NKSHKBXTDVOCOV-CQGUWYRNSA-N 408.458 2.527 30 40 HFEB Cc1ccc([C@@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN(C)C)o1 102926912 ZMEKNOKFAFAJOS-QOJBNDRUSA-N 422.485 2.918 30 40 HFEB O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@@H]1/C=N\[C@H]1C[C@H]2CC[C@H]1C2 408535267 NIUAFDXOLJQMMW-SOGZDCJOSA-N 404.264 2.908 30 40 HFEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O 409300200 VCCHOPZLTBMJJG-UHFFFAOYSA-N 403.192 2.963 30 40 HFEB C=CCOc1ccc(/C=c2\sc3nc(-c4ccccc4OC)nn3c2=O)cc1OC 2265809 HTOQTRBWHURFSG-UYRXBGFRSA-N 421.478 2.948 30 40 HFEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 2648197 PTUXCJAAUBCPOA-INIZCTEOSA-N 411.845 2.742 30 40 HFEB CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1cccc(I)c1 3535239 QNONIMMBTSXSHA-HNNXBMFYSA-N 400.216 2.502 30 40 HFEB C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@@H](O)/C(C)=C\[C@@H](OC(=O)/C(C)=C\C)[C@@H]12 4972864 LVPCBECJXWCROK-WXRCTGOCSA-N 404.459 2.551 30 40 HFEB C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(C)c3C)cc2)C1 6035042 VAGMRSKHYGVAMM-GOSISDBHSA-N 421.497 2.976 30 40 HFEB COc1ccc(NC(=O)C[C@H]2S/C(=N\N=C\c3ccc(F)cc3F)NC2=O)cc1 9662124 IVHLANISPIYDAD-YJCKXXIQSA-N 418.425 2.924 30 40 HFEB CS(=O)(=O)Nc1ccc(/C=C/C(=O)NCCSCc2ccccc2C#N)cc1 12536111 RXIMLWMZOKYRCY-DHZHZOJOSA-N 415.540 2.993 30 40 HFEB C=CCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nnc1[C@@H]1CCS(=O)(=O)C1 32777563 FKQZTUIWKRVFCL-CYBMUJFWSA-N 424.523 2.545 30 40 HFEB Cc1ccc(S(=O)(=O)NCCCNc2nc3cc4c(cc3cc2C#N)OCO4)cc1 35311914 PIBUHEOKNXVQKM-UHFFFAOYSA-N 424.482 2.924 30 40 HFEB C=CCN(c1ccc(C(=O)NC2CCN(C)CC2)cc1)S(=O)(=O)c1ccccc1 224378646 POEOANQNPDCYNR-UHFFFAOYSA-N 413.543 2.892 30 40 HFEB C#CCn1c(C)c(/C=c2\sc3nc(C)c(CC)c(=O)n3c2=O)c2cc(C)ccc21 409041419 VTUDKCWUCRAMOF-NDENLUEZSA-N 403.507 2.739 30 40 HFEB CCNC(=S)N/N=C\c1cn(CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc12 4458299 OZCMNHZNLJZUQT-RMORIDSASA-N 423.498 2.827 30 40 HFEB N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2nc3c(s2)CCC3)CC1 9950360 IXASRQRYDRNREM-UHFFFAOYSA-N 416.528 2.543 30 40 HFEB COc1cc(/C=C2\Oc3cc(OS(C)(=O)=O)ccc3C2=O)cc(OC)c1OC 12662829 QABYQZWZGDIQKQ-CHHVJCJISA-N 406.412 2.667 30 40 HFEB biogenic C=CCn1c(S[C@H](C)C(=O)c2ccc(F)cc2)nnc1[C@@H]1CCS(=O)(=O)C1 12811003 KINBRIDZAKFWSJ-TZMCWYRMSA-N 409.508 2.869 30 40 HFEB C=CCN1C(=O)c2ccc(C(=O)NCC(=O)Nc3cccc(Cl)c3C)cc2C1=O 12815434 NOMMSDWUWQFAAI-UHFFFAOYSA-N 411.845 2.799 30 40 HFEB C=CCc1ccc(OCC(=O)NCCN2CCN(c3ccccc3)CC2)c(OC)c1 23171573 CHDVQYGHXJZKBR-UHFFFAOYSA-N 409.530 2.741 30 40 HFEB CN(CCN1CCCC1)CC(C)(C)CN(C)[C@@H]1CCN(c2sccc2C#N)C1=O 95452041 GBILJLCFBSCZGB-LJQANCHMSA-N 417.623 2.711 30 40 HFEB C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2ccccc21 100874263 UTGXGGQDUKLJDT-VXPUYCOJSA-N 401.513 2.880 30 40 HFEB CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)[C@H]3C(=O)C[C@@]21C 118929793 XCOPDCRBAKMLDQ-ONRXPHHFSA-N 416.514 2.807 30 40 HFEB CC(C)C(=O)OC1=C(C(=O)c2ccccc2)N(CC#N)S(=O)(=O)c2ccccc21 6764274 OFHVDTVLSAPOTN-UHFFFAOYSA-N 410.451 2.965 30 40 HFEB Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccn1 13693049 XUHPMGHTDPLPHR-LJQANCHMSA-N 403.442 2.605 30 40 HFEB C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)NC1CCCCC1 409328718 AHKSUXVVWFYYMU-UHFFFAOYSA-N 413.547 2.935 30 40 HFEB C=CCn1ccc2c(OCC(=O)NCCc3ccc(OC)c(OC)c3)cccc2c1=O 4584252 INEGSOMHAGKINV-UHFFFAOYSA-N 422.481 2.942 30 40 HFEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2ccccc21 5619032 NZAANSZQAAIJNL-ZDUSSCGKSA-N 416.528 2.989 30 40 HFEB C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)NCC(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 6920600 UMCOPRVWQAHGFW-BAUNJBLISA-N 418.534 2.884 30 40 HFEB COc1ccc(C)cc1-n1nnnc1SCC(=O)[C@@H](C#N)c1nc(C)cs1 8155981 XMYXIJOSESYWGZ-GFCCVEGCSA-N 400.489 2.713 30 40 HFEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(F)cc1)c1ccccc1 17161266 CBGKMEMFIWMOIU-HXUWFJFHSA-N 410.445 2.736 30 40 HFEB COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)N2NN=NC2=N1 35147391 YQCSACMXYCQMAX-KRWDZBQOSA-N 420.385 2.811 30 40 HFEB COc1ccc(N2/C(=N\C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl 101316379 PXBCYXZHSKNXFP-JFYLHOEJSA-N 402.925 2.606 30 40 HFEB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)ccc3OCC#N)C2=O)o1 108036743 KLMYELRLLNENBN-ZROIWOOFSA-N 415.789 2.715 30 40 HFEB C=CCN1C(=O)C[C@H](c2ccccc2)C12CCN(C(=O)c1cccc(=O)n1C)CC2 585113189 IIRUZPYNVJHSAM-LJQANCHMSA-N 405.498 2.562 30 40 HFEB CC[C@]1(c2ccc(OC)cc2)NC(=O)N([C@@H](C)C(=O)Nc2ccc(C#N)cc2)C1=O 8326831 YHAPVGNFWHLUBO-RCDICMHDSA-N 406.442 2.751 30 40 HFEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(F)c1)c1ccco1 20057906 APYGYYUKKVZHFP-IBGZPJMESA-N 414.433 2.719 30 40 HFEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1cccc([N+](=O)[O-])c1 20219585 OEXFGNUTXGAWQW-GOSISDBHSA-N 410.430 2.520 30 40 HFEB COc1ccc(-c2nc(SCC(=O)N[C@@H](C)c3ccco3)[nH]c(=O)c2C#N)cc1 32882996 BFJUXAGOGRZQOS-LBPRGKRZSA-N 410.455 2.880 30 40 HFEB N#Cc1ccnc(OC[C@H]2CCCN(S(=O)(=O)Cc3cc(F)ccc3F)C2)c1 1775971894 XHISDAIPQCPESQ-HNNXBMFYSA-N 407.442 2.852 30 40 HFEB C=CCn1c(SCC(=O)N2CCOCC2)nnc1-c1ccc(Br)cc1 3357598 WVTCMSIXBRZBRI-UHFFFAOYSA-N 423.336 2.845 30 40 HFEB C[C@H](CNC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1ccccc1 7963143 AHLFGDMNDUHQGX-QGZVFWFLSA-N 411.527 2.879 30 40 HFEB Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccc(F)c1 13718856 KDYBPTJTBIAWCF-IBGZPJMESA-N 414.481 2.706 30 40 HFEB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@H](C#N)[C@@H]3C2=O)cc1 20502815 AGXHHOGQOGPILH-IVAOSVALSA-N 413.433 2.902 30 40 HFEB CN(C[C@H](O)c1ccc(O)cc1)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21 35361960 SIRZFYZVVVSIKU-OWFPNTAOSA-N 415.530 2.884 30 40 HFEB biogenic CCC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)cc1 36794794 CYKBGSBXQCLUOA-JOCHJYFZSA-N 404.426 2.557 30 40 HFEB N#Cc1cccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)c1 44839745 RAWHFNRVXRCREN-UHFFFAOYSA-N 424.460 2.916 30 40 HFEB CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 100936883 ZLOBOLRMSPLYPO-DLUYNBLVSA-N 408.423 2.597 30 40 HFEB COc1ccccc1CN1/C(=N\C(=O)C2CCCCC2)S[C@@H]2CS(=O)(=O)C[C@H]21 102700521 CZLDWRRISMTDSF-MJJLBULHSA-N 422.572 2.873 30 40 HFEB COc1ccc(C(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2)cc1 103730706 ZMHKZGZNWSBLBI-ZNWLFMFGSA-N 402.497 2.610 30 40 HFEB O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccco2)/C1=C(\O)c1ccc(Cl)cc1 5483179 QOCYZZHCNQWIBD-SELCWUDQSA-N 416.861 2.687 30 40 HFEB N#Cc1ccc(NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)cc1Cl 8394421 DDRAKDFXLLZAHQ-OAQYLSRUSA-N 408.845 2.934 30 40 HFEB N#Cc1ccc(NC(=O)Cn2nc3c(SC4CCCCC4)nccn3c2=O)cc1 49008953 HSNCHSSDFSNDPW-UHFFFAOYSA-N 408.487 2.826 30 40 HFEB C=CC[C@@]1(Cl)C(=O)C(Cl)=C(NC[C@H](O)COc2ccccc2)C1(OC)OC 100747258 YLFIDKCPLBXNJA-SCLBCKFNSA-N 416.301 2.592 30 40 HFEB biogenic Cc1c(/N=N/c2ccc(I)cc2)c(O)n(CCO)c(=O)c1C#N 101114684 DZKIQXXLJMPSCF-VHEBQXMUSA-N 424.198 2.746 30 40 HFEB N#Cc1ccccc1NC(=O)COC(=O)c1ccccc1I 3232828 VTLIXGCOHWUPML-UHFFFAOYSA-N 406.179 2.958 30 40 HFEB O=C(CN1CCCC1)NC1(C#Cc2cncc(C(=O)N3CCCC3)c2)CCCCC1 13265614 MUEQIIVWMKLULT-UHFFFAOYSA-N 408.546 2.584 30 40 HFEB CC(=O)c1ccc(NC(=O)/C(CC(=O)/C=C\c2ccccc2)=N\NC(N)=S)cc1 17216024 VAXAVVZQELEXOO-WNJKSNJESA-N 408.483 2.690 30 40 HFEB O=C(O)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 102668920 CZTGSDRZSYNCIU-SELCWUDQSA-N 410.382 2.881 30 40 HFEB N#C[C@@H](c1nc2ccccc2nc1N1CCOCC1)S(=O)(=O)c1ccc(F)cc1 2405566 IUBZXQAMGOUFJM-SFHVURJKSA-N 412.446 2.644 30 40 HFEB CCOC(=O)[C@H]1CCCN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@H]23)C1 4088328 MRCZGRKLFRRWMY-REVDCZTESA-N 405.535 2.789 30 40 HFEB C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)N3[C@@H](C)CCC[C@@H]3C)cc2)C1 8269401 GNJCBKJDMCIUAW-OKZBNKHCSA-N 413.518 2.510 30 40 HFEB COc1ccc(N2/C(=N/C(=O)Cc3cccs3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 9451158 MXDMKNDWVVCBHO-CSIMIJJJSA-N 422.553 2.601 30 40 HFEB C#CCOc1ccc([C@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(O)nn2)cc1OC 31819321 PFNJKGMBPUMOQR-CQSZACIVSA-N 405.414 2.821 30 40 HFEB O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccccc2)/C1=C(\O)c1cccs1 102493893 ZOLSTIVIYXBTOC-WOOAAIBNSA-N 412.511 2.892 30 40 HFEB Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1F 102736294 VSMRXXBKKHXKHS-WOOAAIBNSA-N 423.448 2.874 30 40 HFEB CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(C(=O)OC)N=C3N=NNN32)cc1 3634054 KPZNAEZGDWPVKN-SFHVURJKSA-N 405.414 2.993 30 40 HFEB COC(=O)[C@@H](/C=N/OCc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc(Cl)c1 5511077 NCOBZTIUAMFQRW-OVEPSTSESA-N 405.794 2.722 30 40 HFEB N#Cc1cccc(S(=O)(=O)NCc2nnc3c(Cl)cc(C(F)(F)F)cn23)c1 14235916 HIQWEZDMKOEHSK-UHFFFAOYSA-N 415.784 2.752 30 40 HFEB CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F 100937912 YILWHVGTMXIZBP-HKLFTGHQSA-N 406.451 2.963 30 40 HFEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 101300567 LCLJQHGMBXBOBJ-ZWTLYLSISA-N 422.478 2.809 30 40 HFEB CC(C)(C)OC(=O)NC1CCN(c2ccncc2B2OC(C)(C)C(C)(C)O2)CC1 299738087 IFUVDENWXXJQAI-UHFFFAOYSA-N 403.332 2.874 30 40 HFEB CC(C)c1ccc2c(c1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])C(O)=N2 9789198 IENUITYDZDNLFX-UHFFFAOYSA-N 403.420 2.783 30 40 HFEB C=CCN1C(=O)[C@@]2(SC(NC(C)=O)=NN2C(C)=O)c2ccc(Cl)c(Cl)c21 9872276 URTOTUJZYZTFGC-INIZCTEOSA-N 413.286 2.681 30 40 HFEB N#Cc1ccc(OC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1 10508869 LMLCSYLDDQGNBO-UHFFFAOYSA-N 416.363 2.837 30 40 HFEB C/C(Cl)=C/Cn1c(N/N=C/c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C 13512209 FSUHYEPFJRCGOH-UPCWFAKJSA-N 407.261 2.665 30 40 HFEB C/C=C/C1=CC2=C(CO1)C(=O)[C@@](C)(O)[C@H](OC(=O)c1c(C)cc(OC)cc1O)C2 31168742 VNQRSFQBEKLVHZ-JNQOSRSFSA-N 400.427 2.745 30 40 HFEB biogenic,in-vitro C=CCOc1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1 55722549 VLUYXXCADRDZRR-UHFFFAOYSA-N 416.499 2.833 30 40 HFEB CN1CCC(=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCCCC2)CC1 59489989 FUKDYPZHNPZZEI-UHFFFAOYSA-N 409.512 2.653 30 40 HFEB Cc1ccc(CN2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 101301614 AQHHIBYZZPADJI-ZYGCFWSJSA-N 400.525 2.906 30 40 HFEB C=CCN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N(C)[C@@H]2c2ccccc2)C1=O 102777769 GCUUOVJDPBOMMU-XMSQKQJNSA-N 420.425 2.579 30 40 HFEB C=CCOc1ccccc1/C=C1\SC(=S)N([C@H](CCC(=O)O)C(=O)O)C1=O 4356870 XBQJAMZZRXJCPM-XTCQQWIJSA-N 407.469 2.771 30 40 HFEB COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)c1 5445185 MNOOQOSKKZXQOG-YDJIHCHBSA-N 410.470 2.687 30 40 HFEB Fc1cccc(Cl)c1/C=N/Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1 6240201 LMDVXHWSQMHVPZ-LPYMAVHISA-N 419.892 2.937 30 40 HFEB Cc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN2CCOCC2)cc1 6813192 LFJLQZIEFGTELZ-LFVOPCPISA-N 412.511 2.810 30 40 HFEB CCNC(=O)N[C@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N(C)CCC#N)[C@H](O)[C@H]2[C@@H]1C 20467316 JTGOFPKLZCALSU-CUALPGCMSA-N 406.571 2.506 30 40 HFEB biogenic,in-vitro N#Cc1c2c(n(-c3ccccc3)c1NC(=O)Cn1cc([N+](=O)[O-])ccc1=O)CCCC2 24569601 HXQUOMKGEYKNOY-UHFFFAOYSA-N 417.425 2.936 30 40 HFEB C#CCn1cc(CN2[C@H]3CC[C@@H]2CC(O)(Cn2nc(C)ccc2=O)C3)c2ccccc21 72394802 KFINCWVPZJLDGF-KEVCNVLYSA-N 416.525 2.698 30 40 HFEB Cc1ccccc1N1/C(=N\C(=O)Cc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 101311985 VEQZHRJTAIYHRF-CQOSDQHZSA-N 400.525 2.839 30 40 HFEB C[C@@H](C(=O)NCC#Cc1cccc(C(F)(F)F)c1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 102738539 DDFILKZRIUBZLV-RRQGHBQHSA-N 404.388 2.513 30 40 HFEB COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1Br 222349278 GLOPETIXLBVFCT-AMRVWRDHSA-N 401.260 2.845 30 40 HFEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NC[C@@H]3CCCO3)C[C@H]1C)C2=O 604405854 WLNVUBCUEGPECO-ZZPLEAIBSA-N 421.877 2.933 30 40 HFEB biogenic O=C(Cc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 5269802 OORZPDPTZVSTES-DQBSXFRDSA-N 414.552 2.569 30 40 HFEB CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 16740946 WITOUCMTRQHRRB-MMWUGRLFSA-N 422.450 2.987 30 40 HFEB Cc1ccccc1N1/C(=N\C(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21 101312086 QUQRGKHJZGFHOJ-LNQCCUSDSA-N 418.515 2.978 30 40 HFEB O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2)C1CCCCC1 102580428 KDXYRYJNXIPUTJ-UVXWHEEHSA-N 422.528 2.597 30 40 HFEB N#C[C@@]1(C(=O)O)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc2c(c1)OCO2 218177347 FPPLIQBDTOMUFB-BQFCYCMXSA-N 405.815 2.603 30 40 HFEB CC(=O)N[C@@H]1CCCC[C@@]12CN(Cc1ccc(C#N)cc1Br)CCO2 306129730 ILDPWBIOEINSFG-RTBURBONSA-N 406.324 2.970 30 40 HFEB CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2cccc(NC(C)=O)c2)nc1 5167069 CXSUNCDPZJFOIM-HYARGMPZSA-N 403.508 2.907 30 40 HFEB C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 6658656 GOAQEOPMALZDEP-FJBNFQSKSA-N 416.524 2.756 30 40 HFEB C/C(=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc(Br)cc1 9580421 FHOBDJDAQBBHHL-RQZCQDPDSA-N 413.253 2.841 30 40 HFEB C=CCn1c(-c2ccc(Cl)cc2)nn(CN(C)[C@@H]2CCS(=O)(=O)C2)c1=S 12773857 VJNFWLJLLAVYRA-OAHLLOKOSA-N 412.968 2.997 30 40 HFEB COc1cccc(N2/C(=N/C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 15913420 UAVUGLZLAAJSEN-CMQBPOAVSA-N 402.497 2.610 30 40 HFEB COc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(C)CC3)C2=O)c(OC)c1 23078065 SNNORCUTCFOMEN-MTJSOVHGSA-N 410.470 2.773 30 40 HFEB biogenic C#CCN1CCC(C(=O)NC[C@@H]2CCN(c3ccc(Br)cc3)C2)CC1 58421285 OGGUAMWITQXDGD-INIZCTEOSA-N 404.352 2.737 30 40 HFEB N#Cc1cccnc1N1CCC(CNS(=O)(=O)c2ccc(F)c(Cl)c2)CC1 70922480 KADRSIAOUSUNAQ-UHFFFAOYSA-N 408.886 2.941 30 40 HFEB C=CCNC(=O)[C@]1(Cc2ccc(-c3cccnc3)cc2)CN(C(=O)C2CCC2)CCO1 72389197 FRYUSFOIGQFPHS-VWLOTQADSA-N 419.525 2.991 30 40 HFEB C#CCOc1ccc(CN2CCC[C@H](c3ncccc3S(C)(=O)=O)C2)cc1OC 72394259 GEFPTAOEIHASEB-SFHVURJKSA-N 414.527 2.885 30 40 HFEB Cc1ccc(Cn2c(N/N=C/c3ccccc3Cl)nc3c2c(=O)[nH]c(=O)n3C)cc1 96306661 PJGIXYNXSQGMJW-FOKLQQMPSA-N 422.876 2.879 30 40 HFEB COc1cccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 101313327 MDXCEKDSRFCURL-XJUSPUEMSA-N 416.524 2.539 30 40 HFEB CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1 9237985 QSVLWDMYTHXSGI-OJVXUPTESA-N 417.350 2.707 30 40 HFEB CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)[C@H]3C(=O)C[C@@]21C 17287316 XCOPDCRBAKMLDQ-GFAMEGBGSA-N 416.514 2.807 30 40 HFEB C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(C[C@H](O)COc2ccc3ccccc3c2)C1=O 23078524 XPNDLSXVPXWDSX-RDPSFJRHSA-N 415.449 2.918 30 40 HFEB CC(C)[C@H](C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1ccc(OCCF)cc1 28865121 NSDMBIOAMTZMED-LJQANCHMSA-N 424.494 2.756 30 40 HFEB Cc1nn(CSc2nnc(C)n2/N=C/c2cccc([N+](=O)[O-])c2)c(C)c1[N+](=O)[O-] 2733080 FQHCHTPLOJOBDZ-CAOOACKPSA-N 416.423 2.848 30 40 HFEB CC#C[C@]1(O)CC[C@H]2[C@H]3CC[C@@]4(O)CC5(CC[C@]4(OC)C3=CC[C@@]21C)OCCO5 4024433 MIKKTKLYAJCNPM-BQBUKNLCSA-N 402.531 2.941 30 40 HFEB biogenic CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1OC 5374537 NREWCRFOAXRHAL-WWLIHPJQSA-N 402.925 2.750 30 40 HFEB Cc1c(C#N)c(NC(=O)CSc2nnc(C3CC3)n2C)n(C[C@H]2CCCO2)c1C 8129391 LCFNSEBIMHDFLD-OAHLLOKOSA-N 414.535 2.892 30 40 HFEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cc([N+](=O)[O-])ccc1Cl 12770749 REDNEZNJDFUBQH-UHFFFAOYSA-N 422.850 2.971 30 40 HFEB O=C(/C=C/c1ccccc1)c1cc(CN2CCOCC2)c(O)c(CN2CCOCC2)c1 16958869 QIWRCEIMHKJKJJ-VOTSOKGWSA-N 422.525 2.953 30 40 HFEB N#C[C@@H]1C(=O)Nc2nc(Nc3ccccc3)[nH]c(=O)c2[C@H]1c1ccc([N+](=O)[O-])cc1 19961368 MUGPPUAVXHYETM-GJZGRUSLSA-N 402.370 2.645 30 40 HFEB CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(O)c1 33834299 QAMQWUITDSRAEF-LWLIDHTLSA-N 413.470 2.958 30 40 HFEB COc1cc(OC)cc(C(=O)NCCNc2nc3cc4c(cc3cc2C#N)OCO4)c1 35311325 ACBBIOJDMGWNJB-UHFFFAOYSA-N 420.425 2.694 30 40 HFEB CCCC1=CC2=C(CO1)C(=O)[C@](C)(OC(=O)c1c(C)cc(OC)cc1O)[C@H](O)C2 35465735 MXJRGHQPKCPBAN-XMSQKQJNSA-N 402.443 2.969 30 40 HFEB biogenic,in-vitro COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)cc1 40134683 MJWIDRXJHKJVDY-QOCHGBHMSA-N 417.487 2.526 30 40 HFEB CC(C)OC(=O)Cn1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc21 409409835 XQKSMWLFHMBTEC-LATRNWQMSA-N 405.454 2.734 30 40 HFEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1cccc(I)c1 1529454221 JSRVZBZGVHNOBG-RUSKEJFESA-N 418.234 2.678 30 40 HFEB CC(=O)Nc1ccc(C#CC2(NC(=O)c3c(C)cc(C)n(C)c3=O)CCCCC2)cn1 12222992 XVHBMWLCXDSCHD-UHFFFAOYSA-N 420.513 2.840 30 40 HFEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ncc[nH]2)cc1OC 18197122 AJJLIVZHYKPYQU-DIFFPNOSSA-N 407.430 2.814 30 40 HFEB C=CCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccc(F)cc2)c1=N 101221002 NJPOBLAJQRFZJD-UHFFFAOYSA-N 417.444 2.540 30 40 HFEB COc1cccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN(C)C)c1OC 102717233 ZBGXIVHFOGSSRA-GHNGSUTGSA-N 414.458 2.670 30 40 HFEB COc1ccc([C@@H]2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CCC(=O)O)c(OC)c1 6786496 HCEARNIHTNDCAS-LAFOYAEKSA-N 411.410 2.600 30 40 HFEB CCN(CC)S(=O)(=O)c1cccc(C2=N/C(=C\c3cccc(C#N)c3)C(=O)O2)c1 12825617 WAFWABNFOCRNEW-UNOMPAQXSA-N 409.467 2.933 30 40 HFEB COC(=O)COc1ccccc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)c1ccccc12 19804843 VZNNGKSJHGPFAM-HXUWFJFHSA-N 419.433 2.980 30 40 HFEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1cccc([N+](=O)[O-])c1 20219600 CSKGAFXARBOUHY-IBGZPJMESA-N 424.457 2.910 30 40 HFEB CCCCCCCN1N=C(c2ccccc2)Cn2c1nc1c2c(=O)n(C)c(=O)n1C 97992556 DFPRDLRYRUGGJZ-UHFFFAOYSA-N 408.506 2.628 30 40 HFEB C=CCOc1cccc(NC(=O)CN(c2ccc3c(c2)OCO3)S(=O)(=O)CC)c1 408702905 JWTFYNZHDKHDMK-UHFFFAOYSA-N 418.471 2.775 30 40 HFEB Cc1cc(Nc2nc(C(=O)N3CCCC3)cs2)nc([C@H]2CCCN(CC#N)C2)n1 585294809 VDLOKMNXYVZUNW-HNNXBMFYSA-N 411.535 2.924 30 40 HFEB CCOc1ccccc1/C(O)=N/c1nnc(SCC(=O)N2CCOCC2)s1 4087896 CGALQZIZEWFYQY-UHFFFAOYSA-N 408.505 2.524 30 40 HFEB COC(=O)C/C(=N/NC1=Nc2ccc(Cl)cc2[C@H](c2ccccc2)N1)C(=O)OC 6639956 RHEXMSYKHFYOTH-WSLHGYQHSA-N 414.849 2.702 30 40 HFEB C[C@@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccccc2C#N)cc1)c1ccccn1 9253722 ATPMWMKSMCBTIE-MRXNPFEDSA-N 420.494 2.923 30 40 HFEB COc1ccc([C@@H](CNC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)N2CCCC2)cc1 12882744 UJXNNUQYTVFOBU-JOCHJYFZSA-N 422.529 2.758 30 40 HFEB N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCC[C@H]2c2cccnc2)CC1 31942466 DSHSIIPSBARDLB-FQEVSTJZSA-N 424.526 2.718 30 40 HFEB O=C1C(=O)N(CCOCCO)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1cccs1 102885187 KSKJBSJNAVWPMZ-IBOXJLQUSA-N 407.875 2.832 30 40 HFEB COc1ccccc1N1/C(=N/C(=O)Cc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 5244906 KHDJTHZFDMWGCW-WLOXRLQYSA-N 416.524 2.539 30 40 HFEB C[C@H](OC(=O)c1cccc(NS(C)(=O)=O)c1)/C(O)=N/c1ccc2c(c1)OCO2 6144274 GQTZSMOGHPNFOJ-NSHDSACASA-N 406.416 2.620 30 40 HFEB COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)ccc1OCC#N 8685436 DQYSEXSJAHWMOQ-XVNBXDOJSA-N 424.409 2.564 30 40 HFEB aggregator Cc1cc(N2CCN(CC(=O)N(CCC#N)c3ccccc3)CC2)nc(C(C)C)n1 27544948 IBZXYXRLQLZYAT-UHFFFAOYSA-N 406.534 2.977 30 40 HFEB CN(C[C@H](O)c1ccc(O)cc1)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@@H]3C[C@@H]21 35361961 SIRZFYZVVVSIKU-CBJLSAFISA-N 415.530 2.884 30 40 HFEB biogenic N#CC1(NC(=O)CN2CCC(C(=O)NCCc3ccccc3F)CC2)CCCCC1 47936520 RAFAQWSTTKHMBK-UHFFFAOYSA-N 414.525 2.539 30 40 HFEB CN1CCc2c(sc(NC(=O)CSc3n[nH]c(-c4ccccn4)n3)c2C#N)C1 408580583 CQTODVPLAXHFLP-UHFFFAOYSA-N 411.516 2.519 30 40 HFEB CC(C)N1CCN(CC#CCOC2CCN(c3nc4cnccc4s3)CC2)CC1 1889130272 PARSVKDVCMCYTL-UHFFFAOYSA-N 413.591 2.706 30 40 HFEB COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]3C2=O)C42CC2)cc(Br)c1O 3663883 NHOSSFPJIXFCTK-IWBHGEHPSA-N 417.259 2.694 30 40 HFEB C=CCNc1nc(C(=O)O[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)cs1 4503592 FQIDDJIJOKCTFB-AWEZNQCLSA-N 416.503 2.762 30 40 HFEB COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCO)ccc1O 5408751 HTHSPUADIQJKMF-KRWDZBQOSA-N 403.818 2.625 30 40 HFEB COc1cc(Br)cc(/C=N/NC2=NS(=O)(=O)c3ccccc32)c1OC 9849878 DVWFTBAKOFRYPB-GIJQJNRQSA-N 424.276 2.539 30 40 HFEB Cc1nn(-c2ccccc2)c(CSc2nnc(CCC(N)=O)n2C2CC2)c1C#N 13001973 WSXRDFNDRINOOK-UHFFFAOYSA-N 407.503 2.689 30 40 HFEB N#Cc1c(SCC(=O)NC[C@@H]2CCCO2)nc(N2CCCC2)c2c1CCCC2 20573696 JQVJVMIAQUULHF-HNNXBMFYSA-N 400.548 2.820 30 40 HFEB CCOc1ccc2nc(N/C(N)=N/C(=O)Cc3ccc([N+](=O)[O-])cc3)nc(C)c2c1 59431835 OGEIBUFGTQSASH-UHFFFAOYSA-N 408.418 2.741 30 40 HFEB N/C(=N/O)[C@H]1CCCCN1CC(=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1 96012764 AUDBFWVIYOZAOF-GOSISDBHSA-N 413.453 2.617 30 40 HFEB C/C(=N\NC(=N)S[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O)c1ccccc1 103751563 BBSMNOPQWGYZGZ-GKXUUXLPSA-N 411.443 2.908 30 40 HFEB O=C1C(=O)N(CCCn2ccnc2)[C@H](c2cccnc2)/C1=C(\O)c1ccc(F)cc1 104183456 ZMBLWBGHLYTRHC-LFVOPCPISA-N 406.417 2.929 30 40 HFEB Cc1c(C#N)c(NC(=O)CN2CCC[C@@H]2C(=O)N(C)C)n(Cc2ccccc2)c1C 12806321 CDKXDIRTRKJLDB-HXUWFJFHSA-N 407.518 2.516 30 40 HFEB COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccnc1 13734072 PADLNAFWGKKKEM-SFHVURJKSA-N 415.877 2.884 30 40 HFEB OC[C@H](O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 103537227 INYNVWXTWZIXLY-BYPYZUCNSA-N 406.163 2.798 30 40 HFEB C=CC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccccc1[N+](=O)[O-] 105760081 BOHJDBDDMZIGFV-ZCMVEBIOSA-N 423.454 2.898 30 40 HFEB O=C(Cc1ccc(/N=C/c2ccccc2O)cc1)N[C@H](C(=O)O)[C@@H](O)c1ccccc1 3172750 JYZFIZWUQUAQIB-FLFXYHILSA-N 418.449 2.988 30 40 HFEB Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)s1 18211762 HWSJJWGLJKQFOB-MRXNPFEDSA-N 400.504 2.685 30 40 HFEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc(NS(C)(=O)=O)cc1Cl 20461432 MDPDAGYKWZDNFQ-UHFFFAOYSA-N 407.879 2.880 30 40 HFEB C=CCN(c1ccc(C(=O)NCc2ccc(-n3ccnc3)cc2)cc1)S(C)(=O)=O 30869784 YNNOONHCWZSMTN-UHFFFAOYSA-N 410.499 2.754 30 40 HFEB Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccccc2)c1 32504716 VSJHDCJGOHITQZ-NJOYMBDGSA-N 414.552 2.835 30 40 HFEB C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1cccc(C)c1)S(C)(=O)=O 220131628 SMRNCKPWCZMUAP-INIZCTEOSA-N 415.515 2.704 30 40 HFEB CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1OC 2250028 WEQABJDJWYLSAC-OAHLLOKOSA-N 403.431 2.567 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)c(C)c1 4333882 YNVJFGNXHUGWSI-FQEVSTJZSA-N 409.486 2.929 30 40 HFEB C=CCn1c(C)cn2c3c(=O)n(Cc4c(Cl)cccc4Cl)c(=O)n(C)c3nc12 6444616 DUMSVLAFGQXIHQ-UHFFFAOYSA-N 418.284 2.999 30 40 HFEB CC1=C(C(=O)OCCC#N)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)OCCC#N)=C(C)N1 33742036 GZXPDSGWRLVYDJ-UHFFFAOYSA-N 424.413 2.743 30 40 HFEB C=C(C)CN(CC)C(=O)CS(=O)(=O)c1nnc(-c2cccc(C)c2)n1CCC 40152139 WMECYOINBOYJRZ-UHFFFAOYSA-N 404.536 2.862 30 40 HFEB COc1ccccc1N1/C(=N\C(=O)Cc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 101306791 KHDJTHZFDMWGCW-IVLCKQPMSA-N 416.524 2.539 30 40 HFEB Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccs1 102489823 AIEMMAGEWQQJBG-BDBAMQCISA-N 424.526 2.996 30 40 HFEB O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@H]1/C=N/c1cccc(O)c1 408741026 JILNXNGDGDGVPK-FRSZACSASA-N 418.272 2.921 30 40 HFEB COC(=O)c1cc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccccc3)C2=O)ccc1Cl 408743192 ZOWVXLNDVFZBHI-YVJZOELXSA-N 415.858 2.893 30 40 HFEB C#CCOc1c(Br)cc(/C=C/c2nc(O)c([N+](=O)[O-])c(O)n2)cc1OC 409342955 FMPAZROTOLHAOW-SNAWJCMRSA-N 422.191 2.750 30 40 HFEB Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc(Cl)c1)C1=C(N2)c2ccccc2C1=O 3641066 WVXAMQUVYXAFPP-HNNXBMFYSA-N 405.841 2.902 30 40 HFEB CCN(CC)c1ccc(N2/C(=N/C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 5377760 XYELVXZVUQPNJA-LGCYAQKOSA-N 409.577 2.790 30 40 HFEB N#Cc1c(N2CCN(C(=O)CN3CCCC3)CC2)nc(-c2ccccc2)c2c1CCC2 6759500 AODFFLKSBOSPNN-UHFFFAOYSA-N 415.541 2.853 30 40 HFEB COc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN(C)C)c(OC)c1 6787084 AGVKGSOTRNFZNB-LFVOPCPISA-N 414.458 2.670 30 40 HFEB Cn1c(=O)c2c(nc(Oc3ccc(C#N)cc3)n2Cc2ccccc2Cl)n(C)c1=O 9189876 VHUIWJKQHMAFJU-UHFFFAOYSA-N 421.844 2.799 30 40 HFEB CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc[n+](C)c1 12408347 GYVKILVBSANRGK-YLJYHZDGSA-O 405.474 2.759 30 40 HFEB COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccncc1 13690039 VIWYSRXODSZLCC-LJQANCHMSA-N 413.449 2.759 30 40 HFEB C=CCNC(=O)[C@H](C)Sc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1 16827586 ABRZEMKWLMSARJ-ZDUSSCGKSA-N 409.533 2.785 30 40 HFEB CCN(CC)c1ccc(N2/C(=N\C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 101301509 XYELVXZVUQPNJA-ZNWLFMFGSA-N 409.577 2.790 30 40 HFEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl 9242862 WQYPYONVBUROEM-OEEGZLJJSA-N 423.741 2.724 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)cc1F 13689983 SQVRPSJOEZDLDM-SFHVURJKSA-N 402.422 2.957 30 40 HFEB CN(CC(=O)Nc1ccccc1Cl)C(=O)C1CCN(c2ccc(C#N)cn2)CC1 14373683 GKDXLLJJORUPIK-UHFFFAOYSA-N 411.893 2.920 30 40 HFEB Cc1ccc(-c2c(/N=C(\O)CN3CCN(CCO)CC3)oc3ccccc3c2=O)cc1 19897607 ZLUBRYPUIYHVHO-UHFFFAOYSA-N 421.497 2.966 30 40 HFEB S=C(NCCN1CCOCC1)N/N=C/c1sc(Nc2ccccc2)nc1Cl 21540750 OVQAGUWMDVGERQ-UDWIEESQSA-N 424.983 2.670 30 40 HFEB O=C(Cn1cnc2ccccc2c1=O)NCC#CCOc1cccc(C(F)(F)F)c1 90730337 ULLJBKDPWHHUCM-UHFFFAOYSA-N 415.371 2.614 30 40 HFEB COc1cccc(/C=N/N=C(/c2ccc(Cl)cc2)C23CN4CN(CN(C4)C2)C3)c1 95101390 PIMJTOHYTNQBGJ-PGHAKQTASA-N 409.921 2.978 30 40 HFEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@@H]2c2cccs2)cc1 102869209 MWICQBHOXPXRKO-SELCWUDQSA-N 417.483 2.577 30 40 HFEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(I)cc1 105644746 QTPNHZBIJFFUSR-SWBGEZJRSA-N 406.223 2.822 30 40 HFEB Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2[C@H]2C[C@H]3CC[C@H]2C3)cc1 251474402 MERIJSYXVBFTQC-FGTMFKIPSA-N 418.584 2.823 30 40 HFEB C/C(=N\OCC(=O)N1CCN2CCCC[C@@H]2C1)c1ccc(Br)s1 585079479 WVUSJINIKFCYAQ-RNEAKCBISA-N 400.342 2.948 30 40 HFEB CC(C)CCn1c(N/N=C\c2c(F)cccc2Cl)nc2c1c(=O)[nH]c(=O)n2C 9278474 PCEMAQPYMHMRTC-NKVSQWTQSA-N 406.849 2.708 30 40 HFEB CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 9579818 PCKQUHNCGYSCAW-BLCHQYFCSA-N 417.350 2.707 30 40 HFEB COc1ccc2c(c1)OC1(CCN(C/C(O)=N/c3nnc(C)s3)CC1)CC2=O 19288333 FWROSPWZHYSYNV-UHFFFAOYSA-N 402.476 2.943 30 40 HFEB CCOc1ccc(NC(=O)C[C@@H]2N=C(N/C(N)=N/c3ccc(C)cc3)N=C2O)cc1 22607430 RXLBHNDQJSEDRQ-KRWDZBQOSA-N 408.462 2.653 30 40 HFEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1 102800049 IXAIJEQJFICOHR-MRPLLJTBSA-N 412.383 2.974 30 40 HFEB Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCC1CCN(c2nccnc2C#N)CC1 206604094 SPGATYHZXJJUPH-UHFFFAOYSA-N 419.464 2.534 30 40 HFEB C=CCOc1ccc(NC(=O)C(C)(C)NS(=O)(=O)Cc2ccc(F)cc2)cn1 225923230 YNQFJCDLNCQIJG-UHFFFAOYSA-N 407.467 2.622 30 40 HFEB COc1cc(SC)ccc1C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N 6617449 YUKUJXHEOYICFZ-UHFFFAOYSA-N 401.400 2.992 30 40 HFEB COc1cccc(N2/C(=N/C(=O)Cc3cccs3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 9580954 VQZBPMXNHWPXNI-IEAPLQLESA-N 422.553 2.601 30 40 HFEB CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)c(C)c1 16741030 AKQFUYRMSNFJRT-RGHHBTPQSA-N 417.350 2.769 30 40 HFEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OC 59139900 FTNKGSOVFBOCTP-UHFFFAOYSA-N 409.305 2.785 30 40 HFEB COc1ccc(N2/C(=N/C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 100637545 POBYGQBVMCBALO-LGCYAQKOSA-N 402.497 2.610 30 40 HFEB COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccc(N(C)C)cc2)N2NN=NC2=N1 3634059 YGWWGPHTXRZWRC-SFHVURJKSA-N 404.430 2.661 30 40 HFEB C=CCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC[C@H](C(=O)OCC)C1 4955117 NSNNEWGERAIJET-JKSUJKDBSA-N 408.458 2.746 30 40 HFEB COc1ccccc1/N=C1\S[C@@H](C(=O)Nc2cccc(C(=O)O)c2)CC(=O)N1C 4996588 QAPHXOXUKZXPNO-BLRPHQBRSA-N 413.455 2.984 30 40 HFEB CCN1CCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccccc2)CC1 5071768 ZCNXYXWXTDZKFZ-HXUWFJFHSA-N 421.526 2.810 30 40 HFEB C=C(C)COc1ccc2nc(C)n(-c3ccc(C(=O)NCCCO)cc3)c(=O)c2c1 20719999 GSBCMLCWPHDZMW-UHFFFAOYSA-N 407.470 2.761 30 40 HFEB CCOC(=O)[C@@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OC(C)C)C1 36383338 NPAPKFPTTBSRAE-CVEARBPZSA-N 410.474 2.968 30 40 HFEB CC1=C[C@@H]2/C=C(\C)CC[C@H](O)[C@H](O)/C=C/C(=O)[C@]23C(=O)N[C@H](CC(C)C)[C@H]3[C@H]1C 104646324 GCIKKGSNXSCKCP-IWNOSTEZSA-N 401.547 2.933 30 40 HFEB biogenic,in-vitro CCCCc1ccc(N2/C(=N/C(=O)[C@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 105349520 CWTJIFQNPVKFBE-SEEFQAEXSA-N 422.572 2.810 30 40 HFEB O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cccc(I)c1 253570591 NUUXZUUVOKDGJA-NIENAANYSA-N 406.223 2.822 30 40 HFEB Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)Cn2cnc3ccccc3c2=O)c1 3295095 DFISKARJNXDEHG-UHFFFAOYSA-N 418.453 2.503 30 40 HFEB COc1ccc(/C=N/N2CC(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)cc1 4046823 LMOCROFDZCUIID-HPTBBYBNSA-N 402.454 2.653 30 40 HFEB biogenic COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(O)c1 6411920 PPRXGTSIFQMIAG-ZUOKHONESA-N 409.438 2.940 30 40 HFEB biogenic Cc1ccc(C(=O)N[C@@H](C(=O)OCC(=O)[C@@H](C#N)c2nc(C)cs2)C(C)C)cc1 9534240 OYISRHLOTUVIBZ-SJLPKXTDSA-N 413.499 2.934 30 40 HFEB N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC3=CCCCC3)CC2)cc1 12783186 KSAPWZWFPSEGSG-UHFFFAOYSA-N 401.532 2.966 30 40 HFEB C=CCNS(=O)(=O)c1ccc(C(=O)Nc2cccc(OC[C@H]3CCCO3)c2)cc1 40062947 UDBRELNORUPDNF-LJQANCHMSA-N 416.499 2.961 30 40 HFEB CC(C)(C)OC(=O)N1CCN([C@@H](C(=O)O)c2c[nH]c3ccc(OCC#N)cc23)CC1 40286208 WRJQNINALACWEF-GOSISDBHSA-N 414.462 2.749 30 40 HFEB O=C(C[C@@H]1NC(N/N=C/c2ccccc2)=NC1=O)Nc1ccc(C(F)(F)F)cc1 71328979 FFSLSCAMTFUBPC-QCXKMSLLSA-N 403.364 2.512 30 40 HFEB CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1cccs1 100973122 TXHFPDZOEJFLRH-BQOWYSNXSA-N 423.541 2.786 30 40 HFEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@H]1c1ccccc1 1808731 OBSCXZVTORAMCU-SACXWWFQSA-N 416.502 2.964 30 40 HFEB COC(=O)C1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NC2CCCC2)CC1 5234713 YJTNQCALBJMORN-QGZVFWFLSA-N 421.501 2.685 30 40 HFEB CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 9159617 BTWYQMBYOICNAT-OVJMFRMASA-N 417.350 2.851 30 40 HFEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OC)c(Br)c2)C(=O)NC1=S 9260198 FYBLNXRJLBNDEZ-WEVVVXLNSA-N 415.696 2.924 30 40 HFEB Cc1ccc(CN(C)CC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3)c2)cc1 13068845 PCSLLZJXESOLBU-UHFFFAOYSA-N 414.531 2.536 30 40 HFEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1)C1CC1 15894465 GUGCKBVPENKQTQ-SDKJVGCKSA-N 420.434 2.597 30 40 HFEB Cc1ccc(-c2csc(/N=C(\O)CN3CCN(S(C)(=O)=O)CC3)n2)cc1C 20395169 CGIIXHDCNXYCOP-UHFFFAOYSA-N 408.549 2.592 30 40 HFEB CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(OC)cc1 32508372 XYVXMYKLFAPXFR-YTLYVFJMSA-N 410.561 2.728 30 40 HFEB Cc1cc(C)n2nc(CCCNC(=O)Nc3ccc(-n4cccn4)nc3)c(C#N)c2n1 47065765 KEMVJKJVPLQTBV-UHFFFAOYSA-N 415.461 2.553 30 40 HFEB CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1 101104061 QSVLWDMYTHXSGI-LTUGMUNRSA-N 417.350 2.707 30 40 HFEB CCCCOc1cccc(N2/C(=N\C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 101310456 RCLTVWNGVZGVGK-UOOAFGRTSA-N 408.545 2.877 30 40 HFEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccn2)cc1 102711376 XEQKDFYQAIDKGN-NHFXJNLRSA-N 409.486 2.852 30 40 HFEB N#C[C@@]1(C(=O)O)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1 218212753 BPDRCHRYEYNIIR-HLLBOEOZSA-N 406.257 2.983 30 40 HFEB CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2cc(OC)c(OC)cc2OC)nc1 5894381 AMQXJRUDTRZSGY-CIAFOILYSA-N 422.507 2.584 30 40 HFEB CN(CC(=O)Nc1sc2c(c1C#N)CCCC2)Cc1nc2ccccc2c(=O)[nH]1 13063349 AUSYRLLMGQWCSW-UHFFFAOYSA-N 407.499 2.806 30 40 HFEB COc1ccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCCN(C)C)cc1 13692049 FRQYWINXTGBNAL-IBGZPJMESA-N 412.490 2.565 30 40 HFEB Cc1ccc(S(=O)(=O)ON2C(=O)c3cccc4cccc(c34)C2=O)cc1C(=O)O 226858536 HSSUMPWLPZNTGX-UHFFFAOYSA-N 411.391 2.763 30 40 HFEB N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1ccoc1)N1CCSCC1 253401713 NLEKIQAVSQDUCV-KRWDZBQOSA-N 418.906 2.649 30 40 HFEB COC(=O)c1ccc(NC(=S)N/N=C/c2cc(OC)c(OC)c(OC)c2)cc1 1085622 GMGLAYQWZCOBKG-RGVLZGJSSA-N 403.460 2.820 30 40 HFEB biogenic,in-vitro Cn1c(SCC(=O)NC2(C#N)CCCC2)nc2sc3c(c2c1=O)CCCC3 4469167 WOJDURPTIRGSOZ-UHFFFAOYSA-N 402.545 2.918 30 40 HFEB COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccccc4)c(=O)n32)cc1 4523632 DOQIMLKOKOSJRX-UBXANZILSA-N 404.491 2.833 30 40 HFEB N#CCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 8127098 SYWZABJJKCEKJY-INIZCTEOSA-N 401.463 2.931 30 40 HFEB CCn1nc([N+](=O)[O-])c([C@@H](C#N)c2nc3cc([N+](=O)[O-])ccc3o2)c(Cl)c1=O 9097089 MEJHTICTFKQWAU-MRVPVSSYSA-N 404.726 2.530 30 40 HFEB CCCCOc1cccc(N2/C(=N/C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 9419728 RCLTVWNGVZGVGK-GPASRXLFSA-N 408.545 2.877 30 40 HFEB O=C(CCCOc1ccccc1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 13059778 GWAZLKHCQYHHAP-UHFFFAOYSA-N 401.488 2.955 30 40 HFEB C=CCNC(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)[C@@H]2C1 8300084 PQENUZMMABLRQO-YWZLYKJASA-N 422.460 2.903 30 40 HFEB biogenic,in-vitro Cc1ccc(C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3C)c2)cc1[N+](=O)[O-] 40139051 GTAZPQMITVNWDS-DYTRJAOYSA-N 416.459 2.968 30 40 HFEB CC(=O)Oc1ccc(N2C(=O)C[C@H](S/C(=N\C#N)Nc3ccccc3)C2=O)cc1 113481965 XIGNQQFKHDVOHX-KRWDZBQOSA-N 408.439 2.926 30 40 HFEB COc1cc(/C=N/NS(=O)(=O)c2ccc(F)cc2)cc(Br)c1OC 169903452 VEJPATXRNAHKKQ-GIJQJNRQSA-N 417.256 2.918 30 40 HFEB CCN1CCN(CC#CCOC2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1 1889108815 WQQIVXZEDNAWEP-UHFFFAOYSA-N 410.484 2.727 30 40 HFEB Cc1ccc2c([C@H](/C=C3/C(=O)c4cc(F)ccc4O[C@H]3O)C(=O)O)cc(=O)oc2c1 6789105 NWNLNVNXZBLMRO-OTHJUGFGSA-N 410.353 2.929 30 40 HFEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2cccnc2)cc1OC 18198925 HNCJTUDSHRPPPL-JLTOFOAXSA-N 418.457 2.688 30 40 HFEB CC(=O)Nc1cccc(-n2cnnc2SCC(=O)[C@@H](C#N)c2nc(C)cs2)c1 23076587 BTFWDNNEFNOHGT-OAHLLOKOSA-N 412.500 2.959 30 40 HFEB O=C(O)[C@@H](CS)n1ccc2c(cnc3c(-c4ccc(Cl)cc4)cnn32)c1=O 40397321 XZSHGIHVGZSDNP-OAHLLOKOSA-N 400.847 2.920 30 40 HFEB O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccco2)/C1=C(O)/C=C/c1ccco1 102699302 FFAJCXHWSCDTPL-QTHPFAOPSA-N 412.442 2.573 30 40 HFEB C=CCSc1nnc(NC(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)s1 225826320 RTYBTDAPHCCZRD-UHFFFAOYSA-N 412.562 2.838 30 40 HFEB Cc1cc(C(=O)COc2ccccc2C#N)c(C)n1-c1ccc(S(N)(=O)=O)cc1 8344270 HDLBHKPCGXVGDV-UHFFFAOYSA-N 409.467 2.875 30 40 HFEB C=CCOc1ccc(CN(C)CC(=O)N(CCC(N)=O)c2ccccc2OC)cc1 14239132 FWPNHYGELDEDST-UHFFFAOYSA-N 411.502 2.600 30 40 HFEB Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccccc2)cc1 32504717 KWDDQKAUXPGSGY-QZDOXPCSSA-N 414.552 2.835 30 40 HFEB COc1cccc(-n2c(SC/C(O)=N/c3ncn[nH]3)nc3ccccc3c2=O)c1 33175338 CMDRAXMCJVMGSD-UHFFFAOYSA-N 408.443 2.893 30 40 HFEB Cc1oc(-c2nc(C#N)c(N3CCc4ccccc4C3)o2)cc1S(=O)(=O)N(C)C 40267021 ASEROXOMUMJHPY-UHFFFAOYSA-N 412.471 2.928 30 40 HFEB C[C@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCN2C)cc1 102787598 RYODESYKVZHMFA-BIDVBJRCSA-N 401.488 2.905 30 40 HFEB C=CCSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)s1 2671170 JRIRDEGZNTXRMC-UHFFFAOYSA-N 410.546 2.853 30 40 HFEB COc1ccc(NC(=O)CNc2ccc(C#N)c(Cl)c2)cc1S(=O)(=O)N(C)C 13010971 FTHUEHHFMHPNPC-UHFFFAOYSA-N 422.894 2.521 30 40 HFEB O=C1/C(=C/c2cccc(Cl)c2)Oc2c1ccc(O)c2CN1CCN(CCO)CC1 19371571 KLWZZCZESHDAAJ-MOSHPQCFSA-N 414.889 2.772 30 40 HFEB COC(=O)[C@@H]1CCCCN1CC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(OC)cc1 28635213 RBTOMCJHYLKEMG-FQEVSTJZSA-N 424.501 2.940 30 40 HFEB C=CCn1/c(=N/C(=O)c2cccc(SC)c2)sc2cc(S(N)(=O)=O)ccc21 101041498 YSXIGKDOZKTBOO-ZZEZOPTASA-N 419.553 2.999 30 40 HFEB CCOC(=O)c1cc(NC(=O)Cn2c(C)cc(COC)c(C#N)c2=O)ccc1Cl 408600076 SYRKVEZZXUGDHY-UHFFFAOYSA-N 417.849 2.644 30 40 HFEB Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCOCC2)cc1 2404413 DBUOOZDIFIQTDM-IBGZPJMESA-N 408.483 2.813 30 40 HFEB CCC(CC)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1OC 5324511 CBNMAHZYJUFWRY-RFGMHMOMSA-N 410.561 2.728 30 40 HFEB Cc1cc(C)n2nc(CC(=O)Nc3c(C#N)c(C)c(C)n3-c3ccccn3)nc2n1 9061172 JRIUFLLUQARODC-UHFFFAOYSA-N 400.446 2.597 30 40 HFEB Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1C 20309998 QRJNGNVWIXUAPP-FQEVSTJZSA-N 409.486 2.934 30 40 HFEB N#Cc1nc(C2CC2)oc1N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1 40087062 OYTNXZJKOHUKSJ-UHFFFAOYSA-N 401.810 2.948 30 40 HFEB O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2cccnc2)/C1=C(\O)c1ccc(F)cc1 104183461 ZMBLWBGHLYTRHC-WOOAAIBNSA-N 406.417 2.929 30 40 HFEB CCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(N(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2 4248280 QCJCINCFZJLOCL-QGZVFWFLSA-N 408.502 2.823 30 40 HFEB CCOc1cccc(NC(=O)CSc2sc3c(=O)[nH]c(O)nc3c2C#N)c1 4987742 QMNDXWFDYZCHIC-UHFFFAOYSA-N 402.457 2.691 30 40 HFEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl 9309618 LSWLKMNOQROKNJ-XWSZJYODSA-N 412.842 2.980 30 40 HFEB C=CCN1CCN(C(=O)[C@@H]2C[C@H]3CC[C@@]2(C)C[C@@]32NC(=O)c3ccccc3N2)CC1 253595921 LAXKSVRVXZCHRL-DDDCRWRYSA-N 408.546 2.695 30 40 HFEB N#CCN1CCC[C@H]1c1ccnc(Nc2nc(C(=O)NCc3ccncc3)cs2)n1 585294580 SBCREHSZQWKUKJ-KRWDZBQOSA-N 420.502 2.662 30 40 HFEB COc1cc(/C=N/n2c(S)nnc2-c2cc(C)n[nH]2)cc(Br)c1O 5690956 HHMIHOIOENFGNG-OMCISZLKSA-N 409.269 2.624 30 40 HFEB CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C\c2ccco2)c(=O)n1Cc1ccc(F)cc1 12980233 CUKYNYDHCRYPEP-LWONHAKGSA-N 410.470 2.808 30 40 HFEB CCC(=O)N[C@H]1CCCN(CC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)C1 58306298 FTEJVKIRYCOAHF-SFHVURJKSA-N 407.518 2.895 30 40 HFEB CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(OC)cc1 101302870 OHCPHPSIMRFATG-XJUSPUEMSA-N 424.588 2.771 30 40 HFEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(F)c2)cc1 102929035 FKVUQXTYXRWYQZ-JBCNATCCSA-N 424.472 2.888 30 40 HFEB COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Cl 409350962 VHVMLRMYVCZCNG-LLVKDONJSA-N 401.806 2.578 30 40 HFEB C[C@H](NC(=O)c1cccc(C#N)n1)c1ccc(CNC(=O)c2cccc(C#N)n2)cc1 589487581 VFJKBALGOZKZMO-HNNXBMFYSA-N 410.437 2.641 30 40 HFEB CCOc1ccccc1/C=N/N1CC(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C1=O 4045810 UDOULCUPLSIUML-VWXZLZIGSA-N 402.454 2.696 30 40 HFEB biogenic O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1)c1ccccc1 9418872 RBVLGJOSDNYXEH-FWRKBDRZSA-N 418.515 2.779 30 40 HFEB CC(C)=C1SC(=O)N/C1=N/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S1 16779028 QIPAHQDMDMRAPE-LBPRGKRZSA-N 417.516 2.975 30 40 HFEB COc1ccccc1NC(=S)/N=C(\NCCc1c[nH]cn1)Nc1nc(C)cc(C)n1 18157598 TUZJLTHIZKXZPO-UHFFFAOYSA-N 424.534 2.822 30 40 HFEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 2093513 XKSMJDSPKHAXPQ-UHFFFAOYSA-N 421.906 2.661 30 40 HFEB O=C(O)c1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 5005614 YPUAFTHXFZBCKI-PXLXIMEGSA-N 409.494 2.996 30 40 HFEB CC[C@H](C)N(C(=O)CSc1nc(C)c(C)c(C)c1C#N)[C@@H]1CCS(=O)(=O)C1 5089324 JPMNSYMYLYNRKP-BLLLJJGKSA-N 409.577 2.785 30 40 HFEB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1 5812798 DRJGIJSJMLZSGU-UHFFFAOYSA-N 411.414 2.700 30 40 HFEB CCOc1ccc(-n2c(=O)[nH]c(O)c(C(=O)/C=C/c3ccc(OC)cc3)c2=O)cc1 9332200 AVIVZFGBZNJMEL-AWNIVKPZSA-N 408.410 2.535 30 40 HFEB Cc1ccccc1CN(C)CC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1 13075230 GWHNGBASUAFRCZ-UHFFFAOYSA-N 414.531 2.536 30 40 HFEB CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1 40134764 UIHRCFGQRORMEG-JZJYNLBNSA-N 402.432 2.660 30 40 HFEB CN/C(=N\c1ccc(F)cc1)S[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O 102437494 ZBKYBZIQQUOCHA-HNNXBMFYSA-N 401.419 2.796 30 40 HFEB N#Cc1nccnc1N1CCC(CNS(=O)(=O)c2cccc3ccccc23)CC1 206605683 PCPQPSNMQSEJNC-UHFFFAOYSA-N 407.499 2.696 30 40 HFEB COc1cccc(N2/C(=N/C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 5203932 MDXCEKDSRFCURL-ZEYQEJGOSA-N 416.524 2.539 30 40 HFEB CCOc1ccc(N2C(=O)N(Cc3cccc(C#N)c3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1 6817589 RHWCIORNCJZQQS-WOJBJXKFSA-N 411.483 2.565 30 40 HFEB CN(C)CCCNc1oc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)nc1C#N 12421087 IOEHUDAXMBWYLS-UHFFFAOYSA-N 417.535 2.751 30 40 HFEB COC(=O)[C@H](CC(C)C)NC(=O)CSc1nc(O)c(C#N)c(-c2ccccc2)n1 18136963 AKPKVAZBSUXKSJ-HNNXBMFYSA-N 414.487 2.517 30 40 HFEB C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@@H]1c1ccc(Cl)cc1 20059113 RHCVTIHJJSNXEJ-IKVWTGGYSA-N 406.862 2.838 30 40 HFEB C=CCNc1nc(C(=O)OCC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cs1 21398301 UTJREQLTZWDALY-GFCCVEGCSA-N 403.460 2.546 30 40 HFEB C=CCN1C[C@@H](C(=O)NC[C@H]2CC[C@H](c3nnc(-c4ccc(C)nc4)o3)CC2)CC1=O 257276660 NUQRGBSHSYLWGB-LNLFQRSKSA-N 423.517 2.865 30 40 HFEB C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(Cl)cc1 4124997 RHCVTIHJJSNXEJ-OOSNJVJTSA-N 406.862 2.838 30 40 HFEB O=C(Cc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F 5204955 ZTNXOJMRWWNVBR-NMQZXRHPSA-N 404.488 2.670 30 40 HFEB C=CCNC(=O)c1sc2nc3n(c(=O)c2c1C)CCN(Cc1ccccc1)CC3 19565193 ACFVKHCTLAQIRH-UHFFFAOYSA-N 408.527 2.741 30 40 HFEB CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)[C@H](C#N)C1 79017700 IOEOQGILWLIPSN-CYBMUJFWSA-N 419.425 2.839 30 40 HFEB CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)[C@H]2COc3ccccc3C2)cc1 103298587 GRUHGQGXXUWTGG-LTRAUPRXSA-N 413.499 2.689 30 40 HFEB NS(=O)(=O)c1ccc(/N=C\c2ccc(OCC(=O)NCc3ccccc3)cc2)cc1 408805338 AEQTVHVDDHUJEV-OYKKKHCWSA-N 423.494 2.780 30 40 HFEB Cc1ccc(Cn2c(N/N=C/C=C/c3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 2344592 KDULMCGJOKUUKH-XWJCGCQVSA-N 414.469 2.891 30 40 HFEB COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccc(OC)cc2OC)N2NN=NC2=N1 2486346 IPABAUCLLZBIGD-SFHVURJKSA-N 421.413 2.612 30 40 HFEB CC1=C2[C@H]3OC(=O)[C@@H](CN4CCN(c5ccccn5)CC4)[C@@H]3CC[C@@]2(C)C=CC1=O 4027253 FOPMFUFUXZANPV-OVFSYLBISA-N 407.514 2.617 30 40 HFEB biogenic CCN1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NC2CCCCC2)CC1 4837096 ATPHBFUTLMAWRU-SFHVURJKSA-N 406.534 2.828 30 40 HFEB C=CCNS(=O)(=O)c1cccc(C(=O)N(Cc2ccc(OC)cc2)C2CC2)c1 8164554 BQVTYRHPWMTEOZ-UHFFFAOYSA-N 400.500 2.964 30 40 HFEB CC(C)(C)C(=O)N1CCC(C(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)CC1 23266358 KTWWONNZRWRMIE-UHFFFAOYSA-N 417.481 2.900 30 40 HFEB Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@H]1CCN(Cc2ccccc2)C1 32824644 JRRBSJDDDIZSFM-FQEVSTJZSA-N 402.502 2.541 30 40 HFEB N#Cc1c(F)cccc1NCCNC(=O)Nc1cccc(Cn2cccnc2=O)c1 47734525 QVYUQOBKBOAALI-UHFFFAOYSA-N 406.421 2.536 30 40 HFEB COc1ccc(Cl)cc1N1/C(=N\C(=O)CC(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 101307462 DQJKBNDJRJIZPP-GJSVEYNCSA-N 416.952 2.996 30 40 HFEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cn(C)c3ccccc23)[C@H]1c1ccccn1 102752458 BSYZQMUVOBRAJJ-JBCNATCCSA-N 418.497 2.947 30 40 HFEB COc1ccc([N+](=O)[O-])cc1/N=C/[C@@H]1C(=O)NC(=S)N(c2ccc(C)cc2)C1=O 408763222 RRSJUWLVUUSXGA-DGURAOSJSA-N 412.427 2.678 30 40 HFEB O=C1[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])cc(Br)c1O 2933348 QAKRZOFDQHVMJX-BUVXMNRISA-N 420.219 2.594 30 40 HFEB CN(/N=C/c1ccc(O)c(O)c1)c1nc(N2CCCCC2)nc(N2CCCCC2)n1 4524114 VRWJCWSORYZXGW-PXLXIMEGSA-N 411.510 2.734 30 40 HFEB C/C(Cl)=C\Cn1c(N/N=C/c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C 4566820 FSUHYEPFJRCGOH-GWBBCWBUSA-N 407.261 2.665 30 40 HFEB CCOc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC(=O)OC)ccc1O 5444450 ZUMBGWIZYFJSJA-IBGZPJMESA-N 411.410 2.542 30 40 HFEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1)c1ccc2c(c1)OCO2 8355481 IPOMTAHVAXPGFH-UHFFFAOYSA-N 415.471 2.918 30 40 HFEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C)o1 8969316 XTBOLJBZUUDUKE-IBGZPJMESA-N 413.426 2.974 30 40 HFEB CCOC(=O)[C@H](/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Oc1cccc(OC)c1 17162082 JQSCPPQBDYRFTA-BEWREHSGSA-N 418.362 2.920 30 40 HFEB C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@@H](O)/C(C)=C\[C@@H](OC(=O)/C(C)=C/C)[C@@H]12 33849005 LVPCBECJXWCROK-JKROYUKMSA-N 404.459 2.551 30 40 HFEB COc1ccc(N2/C(=N/C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 100637548 POBYGQBVMCBALO-CMQBPOAVSA-N 402.497 2.610 30 40 HFEB C=CCn1c(COc2ccccc2F)nnc1SCC(=O)NCC(F)(F)F 3288947 QSTNEYWYUZSTQK-UHFFFAOYSA-N 404.389 2.953 30 40 HFEB C=CCn1c(SCC(=O)NC(=O)NC(C)C)nc2sc3c(c2c1=O)CCCC3 3338608 BXKQETWSFXRYJN-UHFFFAOYSA-N 420.560 2.849 30 40 HFEB C=CCN(C(=O)c1csnn1)[C@H](C(=O)NCc1ccc(F)cc1)c1ccccn1 4858865 WATDQGXTXQIMNW-SFHVURJKSA-N 411.462 2.758 30 40 HFEB Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)c(C)n1 13735331 SLKNKEADEBNHBN-IBGZPJMESA-N 412.465 2.763 30 40 HFEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1 101317613 KILDNONXOQANBS-ITLNLKMJSA-N 416.524 2.887 30 40 HFEB N#Cc1cccc(C(=O)N2Cc3ccnn3[C@@H](CC(=O)N3CCC(F)(F)CC3)C2)c1 585096071 ZCOXTSJEOFXOBT-SFHVURJKSA-N 413.428 2.600 30 40 HFEB COC(=O)c1ccc(/C=C2\Oc3c(CN4CCN(C)CC4)c(O)cc(C)c3C2=O)cc1 20589693 FERDYFBRKLGVFL-MOSHPQCFSA-N 422.481 2.851 30 40 HFEB N#Cc1c(NC(=O)CN2CCN(C(=O)c3cccs3)CC2)sc2c1CCCC2 36386792 KFWZWFUOZRLLRJ-UHFFFAOYSA-N 414.556 2.957 30 40 HFEB C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(/N=C/c2ccc3c(c2)OCO3)C1=O 3396443 CLHCJVNOJYBICE-DXYYLMHNSA-N 403.341 2.818 30 40 HFEB COc1cc(/C=N/N2C(=O)CSC2=S)ccc1OS(=O)(=O)c1ccccc1 409332808 RXBJHMWQBSXTHE-VCHYOVAHSA-N 422.509 2.657 30 40 HFEB Cc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 5446330 KZUUSLLVYBXGMB-MRJHHRETSA-N 406.482 2.749 30 40 HFEB O=C(/N=C1\SCCN1C(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 9846187 HNMYSCPJLBPHST-ZCXUNETKSA-N 400.372 2.888 30 40 HFEB C=CCn1c(SCC(=O)NCc2ccc(C)cc2)nc2cc(C(=O)O)ccc2c1=O 2626654 ZGEZHRSLTNFMCJ-UHFFFAOYSA-N 423.494 2.998 30 40 HFEB O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccco1)c1ccc2c(c1)OCO2 8845120 HLNOQLGBESAWRU-LJQANCHMSA-N 421.409 2.873 30 40 HFEB Cc1c(C#N)c(NC(=O)Cn2nnc(-c3ccc(F)cc3)n2)n(C[C@@H]2CCCO2)c1C 13121343 KHBIYAPBJMZZAN-KRWDZBQOSA-N 423.452 2.587 30 40 HFEB C=CCNc1nc(C(=O)O[C@@H](C)C(=O)NCC(=O)Nc2c(C)cccc2C)cs1 23485769 ZXZALEQSPUSLBB-AWEZNQCLSA-N 416.503 2.658 30 40 HFEB C[C@H]1CCc2c(sc(NC(=O)CN3CCN(C(=O)c4ccco4)CC3)c2C#N)C1 36135199 NUFRDMHVCRRJSZ-AWEZNQCLSA-N 412.515 2.734 30 40 HFEB CO[C@]12C[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]3(O)[C@@H]3CCC4=CC(=O)CC[C@]4(CO1)[C@H]32 118936475 PGKJNAXCLTZKDU-SLAPSGMLSA-N 414.498 2.696 30 40 HFEB C=CCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)c(C)c1 408535299 VSRMOAVLFXMHGU-UHFFFAOYSA-N 402.516 2.539 30 40 HFEB CC1(C)[C@H](C(=O)O)CC[C@@]1(C)/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O 4701432 SRVFKTQXNGPLQT-HKXZCDLOSA-N 408.367 2.883 30 40 HFEB CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc3c(c2)OCO3)c([N+](=O)[O-])c1 12561427 GPVQSAOKTPHATI-YBFXNURJSA-N 420.447 2.800 30 40 HFEB CCOc1ccc(/C=C/C(=O)c2c(O)[nH]c(=O)n(-c3ccc(OCC)cc3)c2=O)cc1 16976234 CGXKEEXEIAGQMA-VGOFMYFVSA-N 422.437 2.925 30 40 HFEB Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 17993864 GNGCARCAGWBGCO-OAQYLSRUSA-N 406.482 2.906 30 40 HFEB O=[N+]([O-])c1cc(/C=N\NC(=S)NC[C@H]2CCCO2)ccc1Sc1ncccn1 34859514 NVJLVEBXMSVACY-CROSZVBWSA-N 418.504 2.513 30 40 HFEB Cc1nc2c(C#N)cnn2c(O)c1CC(=O)Nc1ccc(OCC(F)(F)F)cc1 40115052 BVBGOYPJCBBIHX-UHFFFAOYSA-N 405.336 2.737 30 40 HFEB COc1ccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2)cc1 5244685 TWLBLUDLMOXFDY-HTSCIXTASA-N 416.524 2.539 30 40 HFEB C=CCn1c(C)nnc1S[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1 6909816 BQDIQDSWFGNHNB-ZDUSSCGKSA-N 423.564 2.579 30 40 HFEB C#CCNS(=O)(=O)c1ccc(/C(O)=N/c2nc(-c3ccc(Cl)cc3)n[nH]2)cc1 58208711 VRBMOQYHJFKFRL-UHFFFAOYSA-N 415.862 2.673 30 40 HFEB COc1ccc(NC(=O)c2cnn3c2CN(C(=O)C2(C#N)CCCC2)CCC3)cc1 1565556530 MSFDRCKMUYWQOP-UHFFFAOYSA-N 407.474 2.960 30 40 HFEB O=C(OCC#CCSc1nnc(-c2ccco2)o1)C1=C[C@@H]2C=CC=C[C@@H]2OC1=O 4501884 PCBHEELMLQKYOU-ZFWWWQNUSA-N 410.407 2.562 30 40 HFEB COC(=O)[C@@H]1/C(=N/Nc2ccccc2)C[C@](C)(O)[C@@H](C(=O)OC)[C@H]1c1ccccc1 35323706 FNQSYUISCOHNER-HTIONIQCSA-N 410.470 2.971 30 40 HFEB CCOC(=O)c1cccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)c1 408761514 FMHCZTIRZDYPGA-ORWNMUSCSA-N 409.467 2.938 30 40 HFEB C[C@@H]1CC[C@H]2[C@@H](CN3CCN(c4ccccn4)CC3)C(=O)O[C@]23[C@H]1CC[C@@]1(C)O[C@H]13 4082631 SFYCZGWXQMTELK-PHPKQPRUSA-N 411.546 2.729 30 40 HFEB biogenic N#Cc1c(SCC(=O)c2ccc3c(c2)OCCO3)sc2c(O)cc(=O)[nH]c12 4945731 HQDCBDVAKIHKEQ-UHFFFAOYSA-N 400.437 2.913 30 40 HFEB O=C(Cc1cccs1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 5203318 BVAZUHWKDLZTOD-NHWLHPCLSA-N 410.517 2.731 30 40 HFEB N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)CN2CCc3ccccc32)CC1 30595245 DTFPEMHNQCQESH-UHFFFAOYSA-N 403.442 2.518 30 40 HFEB C#CCN(C[C@H]1CCCO1)C(=O)N[C@@H](C)c1cc(F)ccc1N1CCC(O)CC1 72271379 SYAFQYFRIRNGIV-QFBILLFUSA-N 403.498 2.672 30 40 HFEB C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@@H]1c1ccc(CC)cc1 169708910 GEMBFCQMJVVCKL-URFJDIBFSA-N 400.471 2.747 30 40 HFEB CCOC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2ccccc2[N+](=O)[O-])c2ccccc21 1889201 RCSKLYBTOJJFJT-ZCXUNETKSA-N 407.382 2.648 30 40 HFEB C=CCNC(=O)C1(C[C@@H]2CC(c3ccccc3)=NO2)CCN(C(=O)n2ccnc2)CC1 19015940 ZSUJJWWQBOBHFM-IBGZPJMESA-N 421.501 2.819 30 40 HFEB CS(=O)(=O)N1CC[C@@H](C(=O)Nc2ccc(CC#N)cc2)Oc2ccc(Cl)cc21 38849894 YFONJHZMKVQJIE-SFHVURJKSA-N 419.890 2.962 30 40 HFEB CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 101303986 CLVYOOQNJPVULR-QTTXMIHLSA-N 400.953 2.983 30 40 HFEB N#C[C@@]1(C(=O)O)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218177274 FPPLIQBDTOMUFB-SOLBZPMBSA-N 405.815 2.603 30 40 HFEB CN(C)c1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)cc1Br 222369414 IVBZAGPXOHXALC-PEXJLYNLSA-N 414.303 2.902 30 40 HFEB CCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1 4291655 WNPWCRJCXBAIGE-QGZVFWFLSA-N 409.486 2.683 30 40 HFEB O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccs2)/C1=C(\O)c1ccc(F)cc1 5595940 VNUCELZOJNAESX-GHNGSUTGSA-N 416.474 2.641 30 40 HFEB CCN(CC(=O)NCc1cccs1)C(=O)/C=C/c1ccc(OCC#N)c(OC)c1 12873523 MEVHBVQYFRZUNT-VQHVLOKHSA-N 413.499 2.837 30 40 HFEB Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccccc1F 13728213 GVJWBMZUWIZSDK-GOSISDBHSA-N 400.454 2.696 30 40 HFEB COC(=O)c1ccc(-n2c(C)cc(C(=O)Cn3nc(C)c(C)c(C#N)c3=O)c2C)cc1 19299342 UBXGQDALNQQXMO-UHFFFAOYSA-N 418.453 2.809 30 40 HFEB Cc1ccc(Br)cc1S(=O)(=O)/N=C(\O)[C@H](C)OC[C@@H]1CCCO1 95377650 TZOSWMCSMAGZJQ-AAEUAGOBSA-N 406.298 2.987 30 40 HFEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccncc2)s1 102736093 CQONOQNUUDAEIZ-GROYHEBESA-N 423.498 2.863 30 40 HFEB Cc1ncc(CO)c(/C=N/CCCCCC/N=C/c2c(CO)cnc(C)c2O)c1O 102832962 SNWKSXOYLZEWPI-ASIDMNOUSA-N 414.506 2.588 30 40 HFEB Cc1ccc[n+](C2=C(NS(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)c1 2361758 NTUQFGFRZJCBKP-UHFFFAOYSA-O 411.484 2.570 30 40 HFEB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COc2ccccc2C#N)c1 4846944 NJFYJGLBCXAXMF-UHFFFAOYSA-N 401.488 2.915 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccccc2F)cc1F 16737218 BHZAXZQULXWJRB-GOSISDBHSA-N 403.381 2.934 30 40 HFEB CCOc1ccc(NS(=O)(=O)c2n[nH]cc2C(=O)Nc2ccc(C#N)cc2)cc1 67245493 UOCPGNVODIUMDW-UHFFFAOYSA-N 411.443 2.733 30 40 HFEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])cc(Br)c1O 222287512 QAKRZOFDQHVMJX-QIZVMIRESA-N 420.219 2.594 30 40 HFEB COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 2273509 QBDFOXIHJMVELJ-MRXNPFEDSA-N 416.430 2.712 30 40 HFEB C=CCOc1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1OC 16702529 ROLZGLHVPVNHPM-UHFFFAOYSA-N 416.386 2.972 30 40 HFEB N#Cc1ccc(N2CCC(C(=O)Nc3cccc(CN4CCOC4=O)c3)CC2)nc1 32936039 CHMZYZWFIAWRDB-UHFFFAOYSA-N 405.458 2.761 30 40 HFEB N#Cc1ccccc1NC(=O)CN1CC(=O)N(c2ccc(Br)cc2)C1=O 36615472 PZODWYJQVCORKL-UHFFFAOYSA-N 413.231 2.728 30 40 HFEB CC(C)CN1C(=O)CO[C@H](c2ccc(NC(=O)c3cccc(C#N)c3)cc2)[C@H]1CO 72321161 STYXDUFDEWBXHL-IFMALSPDSA-N 407.470 2.727 30 40 HFEB biogenic,in-vitro C#CCn1/c(=N/C(=O)c2ccc(C(=O)OC)cc2)sc2cc(NC(C)=O)ccc21 100875841 LFKXUEWPMIHEAX-LNVKXUELSA-N 407.451 2.822 30 40 HFEB COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1 102803408 DCMOGPZVCGUTCT-HVESIFNPSA-N 408.366 2.989 30 40 HFEB C=CCSc1nnc(NC(=O)CN(c2ccccc2Cl)S(C)(=O)=O)s1 225678634 DZCALMXWVUDPFN-UHFFFAOYSA-N 418.953 2.874 30 40 HFEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])cc1Br 408590631 QABGWADFHCAEMN-RPXCZKBTSA-N 416.231 2.744 30 40 HFEB COc1ccccc1N(CCC#N)C(=O)CSc1nc2ccccc2c(=O)n1C 3443497 JJSMSPWZXBSAEN-UHFFFAOYSA-N 408.483 2.981 30 40 HFEB COc1cc(CNC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc(OC)c1OC 12807016 POVHTCSOVWEFIE-UHFFFAOYSA-N 424.501 2.611 30 40 HFEB O=C(COc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F 15894397 LDLHRFMOSXOOPC-XZHYIPMRSA-N 420.487 2.506 30 40 HFEB N#CCCN(C(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(F)cc1 22772814 YCFQJFDPGSYOGS-UHFFFAOYSA-N 424.476 2.619 30 40 HFEB CS/C(=N\C#N)N1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1 100239565 LXTYZBZIJHFIQV-UYRXBGFRSA-N 418.357 2.844 30 40 HFEB C#CCn1/c(=N/C(=O)CSCC(=O)Nc2cc(C)on2)sc2cc(F)ccc21 100825434 XEKQISSHWFJCEX-UZYVYHOESA-N 418.475 2.571 30 40 HFEB C=CCOc1c(Cl)cc(/C=C2\NC(=S)N(CC(=O)OC)C2=O)cc1OCC 409213446 VHWRRIFGQIQISY-JYRVWZFOSA-N 410.879 2.534 30 40 HFEB O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2 101309618 RWJRVEMMXMVYRK-IGEPUESJSA-N 404.557 2.515 30 40 HFEB COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1[N+](=O)[O-] 3088907 RTBMAFAKTQZEPK-MRXNPFEDSA-N 416.430 2.712 30 40 HFEB C=CCNC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1 3514665 GUJIJLFNXACLAA-UHFFFAOYSA-N 412.446 2.629 30 40 HFEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 409408053 WPKSATXGONVUSP-KODHJQJWSA-N 404.382 2.923 30 40 HFEB N#Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)c2cncc(Br)c2)CC1 70462157 JKNTWDKUELJZRX-UHFFFAOYSA-N 416.235 2.586 30 40 HFEB N#Cc1ccc(NC(=O)NCCNc2nc3cc4c(cc3cc2C#N)OCO4)cc1 35292170 AQMFUUAMEVPZAF-UHFFFAOYSA-N 400.398 2.940 30 40 HFEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OC 33936382 XDJVHMUKDGEJRE-LLSQANQASA-N 413.470 2.871 30 40 HFEB C=CCNC(=O)[C@@H]1CN(Cc2ccccc2)C[C@]12CCc1ccc(OC)cc1C(=O)N2 247942775 IYUFZERJXMEKAW-WIOPSUGQSA-N 419.525 2.544 30 40 HFEB Cc1cc(Nc2ncc(C#N)s2)ncc1C[C@@H]1COCCN(C(=O)N(C)C)C1 257247543 IZLFOJFCGHDDAK-AWEZNQCLSA-N 400.508 2.634 30 40 HFEB CC1(C)CS/C(=N\Cc2ccccc2)N1C(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 102906853 UOGWAIGHDVKADJ-VQCHXVJASA-N 423.538 2.704 30 40 HFEB COc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc1 13004816 FPBXZRVDTNPQOW-QGZVFWFLSA-N 415.515 2.908 30 40 HFEB C=CCN1CCN([C@H](c2ccccc2OC)c2nnnn2Cc2ccccc2)CC1 19569131 CMVJEIUGBJMYPD-JOCHJYFZSA-N 404.518 2.623 30 40 HFEB COC(=O)C/C(=N/NC1=Nc2ccc(Cl)cc2[C@@H](c2ccccc2)N1)C(=O)OC 6639959 RHEXMSYKHFYOTH-GJQHCVRFSA-N 414.849 2.702 30 40 HFEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2cccc(OC)c2)cc1 16737060 CEMRUABYJTYLNS-HXUWFJFHSA-N 409.438 2.831 30 40 HFEB C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(C[C@@H](O)COc2ccc3ccccc3c2)C1=O 23078520 XPNDLSXVPXWDSX-YKSBVNFPSA-N 415.449 2.918 30 40 HFEB COCCNc1oc(-c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)nc1C#N 36627914 WLWRBXYNVGTJHA-CQSZACIVSA-N 404.492 2.692 30 40 HFEB O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F)C1CC1 101308439 QHJFOVKUSNHYDR-RFJJIOGSSA-N 404.435 2.717 30 40 HFEB O=C(NCCCCNC(=O)[C@@](F)(Cl)C(F)(F)F)[C@@](F)(Cl)C(F)(F)F 102055278 GEVWULXGHGXUGA-YUMQZZPRSA-N 413.092 2.933 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccn2)cc1F 13692738 QPIGAFQCJBZCOA-IBGZPJMESA-N 413.449 2.759 30 40 HFEB N#Cc1ccc(F)c(COC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccccc2)c1 22132376 ZDKAJOPWWKTCAW-LJQANCHMSA-N 402.447 2.984 30 40 HFEB CCN(CC(=O)Nc1cccc(OC)c1)C(=O)CCc1c(C)nn(CCC#N)c1C 23112254 QAFSZGJBJAYENW-UHFFFAOYSA-N 411.506 2.842 30 40 HFEB Cc1cccn2c(=O)c3cc(C#N)/c(=N/C(=O)c4cccnc4)n(CC(C)C)c3nc12 102469631 MVSRGZLRSQCZQT-OOAXWGSJSA-N 412.453 2.621 30 40 HFEB O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1)C1CCCCC1 102658441 UUUCCPYXRWZLNW-JDGZLABWSA-N 406.573 2.906 30 40 HFEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccnc2)s1 102747879 KOVSINBRSKCZKT-GROYHEBESA-N 423.498 2.863 30 40 HFEB C=CCOc1cccc(NC(=O)[C@@H](C)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)c1 220413510 XURUJLSWKUCFQH-CQSZACIVSA-N 419.459 2.953 30 40 HFEB CC1(C)CC(=O)C2=C(C1)O[C@]1(C)[C@H]([N+](=O)[O-])CS(=O)(=O)[C@@H]1[C@H]2c1ccccc1 254308921 SOSIPSNVMAZTPY-YNVMFWSZSA-N 405.472 2.645 30 40 HFEB N#CCCn1c(SCC(=O)NC[C@@H]2COc3ccccc3O2)nc2ccccc21 8390526 OLSHGEOELHQQNW-OAHLLOKOSA-N 408.483 2.998 30 40 HFEB C=CCc1cc(C(=O)N[C@H](C)c2cccc(S(N)(=O)=O)c2)cc(OC)c1OC 8705893 HGRCLEYDTSQXMA-CYBMUJFWSA-N 404.488 2.571 30 40 HFEB CC(=O)/N=C1/NC(=O)/C(=C\c2ccccc2OS(=O)(=O)c2ccc(C)cc2)S1 33927903 SDSOIBIQZYBFBI-GZTJUZNOSA-N 416.480 2.869 30 40 HFEB COC(=O)c1cccc(-c2nnn(CC(=O)c3cn(CCC#N)c4ccccc34)n2)c1 78876837 JNNCBTRAFQCGIU-UHFFFAOYSA-N 414.425 2.878 30 40 HFEB Cn1c(=O)c2c(nc(N/N=C/c3ccccc3)n2Cc2cccc(Cl)c2)n(C)c1=O 96306625 RWUKPKSUYURZCR-FSJBWODESA-N 422.876 2.581 30 40 HFEB COc1ccc(-n2c(=O)[nH]c(O)c(/C=N/c3ccc(Cl)c([N+](=O)[O-])c3)c2=O)cc1 101602440 BFHMICSJFUTCLE-AWQFTUOYSA-N 416.777 2.552 30 40 HFEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc(Br)c1O 105540379 NHOSSFPJIXFCTK-PEJCYZQWSA-N 417.259 2.694 30 40 HFEB CCOC(=O)COc1cc(/C=N\NC(=S)NCc2ccccc2)ccc1OC 409216659 NKFIVJLQJJTOIL-XKZIYDEJSA-N 401.488 2.635 30 40 HFEB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC(=O)N(C)CCC#N)cc3C2=O)c1 3367592 NPKIRBHNHZWENW-UHFFFAOYSA-N 419.437 2.633 30 40 HFEB COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1Cl 10339305 MPWDPLGLHDAMJI-MRXNPFEDSA-N 414.889 2.939 30 40 HFEB CCc1ccccc1NC(=O)CN1CCN([C@@H](C)C(=O)Nc2ccccc2C#N)CC1 97880499 ZLWHZCXRSGZCKF-SFHVURJKSA-N 419.529 2.704 30 40 HFEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1cccnc1 5799481 QWNGOHGYZFXKCL-NHFXJNLRSA-N 409.486 2.854 30 40 HFEB COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1ccccc1C#N 9260217 IPIQBHJAXSSEKB-UHFFFAOYSA-N 421.478 2.745 30 40 HFEB C=CCn1c(=O)c2c(nc3n2[C@H](C)C(C)=NN3C/C=C/c2ccccc2)n(C)c1=O 10335382 ZRKKWNHWUJUBMS-ONOODXEBSA-N 404.474 2.553 30 40 HFEB COc1ccc(OC)c(/C=C2\Oc3c(ccc(O)c3CN3CCN(C)CC3)C2=O)c1 22934486 LNDYAHOSWANSGS-BKUYFWCQSA-N 410.470 2.773 30 40 HFEB C=CCn1c(COc2ccc(F)cc2)nnc1S[C@@H](C)C(=O)NC[C@H]1CCCO1 32943404 FJQUSHXMQHHOTD-WMLDXEAASA-N 420.510 2.958 30 40 HFEB C#CCOc1ccc([C@@H]2[C@H](C)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1Cl 408568552 IAODBZRGBHXFSI-FSODHHQYSA-N 411.845 2.920 30 40 HFEB CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 4083403 ZWEFPCOQVDIOJD-LFYFAGGJSA-N 418.530 2.598 30 40 HFEB biogenic,in-vitro N#Cc1nc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)oc1N1CCOCC1 5184786 YQGLYOICEKBMIX-XNTDXEJSSA-N 412.496 2.784 30 40 HFEB CC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc(O)c(OC)c1 7612068 UTMYDPQCMRGSFO-HFWZIYBRSA-N 412.471 2.538 30 40 HFEB O=C(O)COc1ccccc1/C=N/n1c(S)nnc1-c1cc(-c2ccccc2)n[nH]1 18068972 OALFCMWMFNZHKL-SRZZPIQSSA-N 420.454 2.970 30 40 HFEB CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)c2cnc3ccccc3n2)cc1 103298661 NWLMUBZJFFSYIO-CLCOLTQESA-N 409.471 2.695 30 40 HFEB C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OC)c1OCc1cccc(F)c1 409074441 LROSCAGABRRHEB-UHFFFAOYSA-N 410.401 2.891 30 40 HFEB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)cc1OC 409212388 LTDISJVIOIAFEB-YVLHZVERSA-N 403.456 2.943 30 40 HFEB COC(=O)COc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl 409401270 AWVCSTTVSMQHGD-KUDNYVPYSA-N 423.252 2.686 30 40 HFEB COc1ccc(OC)c(S(=O)(=O)ON2C(=O)c3cccc4cccc(c34)C2=O)c1 2685021 YDHCVHNFJPIDGJ-UHFFFAOYSA-N 413.407 2.774 30 40 HFEB C#CCOc1c(Br)cc(/C=C2\SC(NC(C)=O)=NC2=O)cc1OCC 9057076 JXNIDIVIAMWZNJ-ZROIWOOFSA-N 423.288 2.966 30 40 HFEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@H]3c3cccc(O)c3)ccc2O1 9328604 ZLPSLOTYOYURAO-LHSJRXKWSA-N 422.481 2.856 30 40 HFEB NC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2/C=N/Nc2ccc([N+](=O)[O-])cc2)CC1 59488601 MHFJDCLZWJZKLN-CIAFOILYSA-N 412.406 2.651 30 40 HFEB COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccccc4O)c(=O)n32)cc1 408730225 PBKDODYFMKVRJZ-PRWBYUBPSA-N 420.490 2.538 30 40 HFEB CN(C)/C=C/C(=O)c1cn(Cc2ccccc2)c(=O)n(Cc2ccc(F)cc2)c1=O 3116903 HPQDFOKDDROTQS-OUKQBFOZSA-N 407.445 2.504 30 40 HFEB CCOc1cc(C#N)ccc1OCC(=O)N1CCN(c2cc(C)nc(C(C)C)n2)CC1 11077662 GRFYDFNVZGRFEZ-UHFFFAOYSA-N 423.517 2.906 30 40 HFEB O=C1N(C[C@@H]2CO2)[C@H](c2ccccc2)N2C(=O)N(C[C@H]3CO3)[C@H](c3ccccc3)N12 13509832 JNKSXJHURXOFMG-YRPNKDGESA-N 406.442 2.572 30 40 HFEB Cc1ccc(NC(=O)C[C@H]2S/C(=N\N=C3\C(=O)Nc4ccc(C)cc43)NC2=O)cc1 16712085 RDLHXBUFRUEOQV-MRXNPFEDSA-N 421.482 2.576 30 40 HFEB Cc1ccn2cc(C(=O)NCCCc3nn(-c4ccc(F)cc4)c(N)c3C#N)nc2c1 25163165 STRZVAONQFEFRY-UHFFFAOYSA-N 417.448 2.784 30 40 HFEB CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)[C@@H](C#N)C1 79017702 IOEOQGILWLIPSN-ZDUSSCGKSA-N 419.425 2.839 30 40 HFEB Cc1ccc(-c2c(C#N)c(S)n(NS(=O)(=O)c3ccccc3)c(=O)c2C#N)cc1 102970201 JVDZJBPDKXEMNZ-UHFFFAOYSA-N 422.491 2.788 30 40 HFEB C=CCN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccc2c(c1)OCCO2 224838633 AKJXMHDECMGXPG-UHFFFAOYSA-N 406.416 2.756 30 40 HFEB C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OC 4704511 NZKQRWWNGGKTQG-ATVHPVEESA-N 408.410 2.935 30 40 HFEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 10215866 XPKSWVIGLCPIJG-OAHLLOKOSA-N 421.453 2.932 30 40 HFEB C[C@H](C(=O)NCC#Cc1cccc(C(F)(F)F)c1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 102738542 DDFILKZRIUBZLV-XYPHTWIQSA-N 404.388 2.513 30 40 HFEB COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN(C)C)c1 102883283 RALJSLVXNVWFKO-WOOAAIBNSA-N 414.458 2.670 30 40 HFEB C=CCN(CC(=O)NCc1ccccc1OC)S(=O)(=O)c1ccc(Cl)cc1 3316148 WSVPEHBDBAYFNJ-UHFFFAOYSA-N 408.907 2.842 30 40 HFEB Cc1cc(=O)[nH]c(N/N=C(\c2ccccc2)c2c(C)[nH]n(-c3ccccc3)c2=O)n1 5588347 VOAZAPYMLJTJHS-LKUDQCMESA-N 400.442 2.730 30 40 HFEB CC(C)c1ccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 8997117 BWXIQQXZEJGNRO-HCKAZOGZSA-N 424.544 2.666 30 40 HFEB COc1cccc(/C=N\NC(=S)N/N=C\c2cccc(OC)c2OC)c1OC 33551919 SBZKDFUITZBPFC-ACXSEBCSSA-N 402.476 2.553 30 40 HFEB Cc1nn(C)c2ncc(S(=O)(=O)NCC#Cc3ccc(C(F)(F)F)cc3)cc12 72313978 JCSBVBKGCLWVMX-UHFFFAOYSA-N 408.405 2.626 30 40 HFEB C=C(C)CN1C(=O)[C@]2(N[C@@H](C)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)c2ccccc21 96299597 KNTDJJMNRXBLGP-ODSAXCBOSA-N 401.466 2.602 30 40 HFEB C=CCn1c(=O)c(C(=O)NCCc2ccccc2)c(O)c2cc(OC)c(OC)cc21 100643360 YRWDRVXLUFPGKP-UHFFFAOYSA-N 408.454 2.883 30 40 HFEB COc1cc(/C=N/N2C(=O)CSC2=S)ccc1Oc1ncccc1[N+](=O)[O-] 409340033 PAFSOOWVBQHCOY-QGMBQPNBSA-N 404.429 2.985 30 40 HFEB O=C1COc2ccc(C(=O)C[n+]3ccc(Cc4ccc([N+](=O)[O-])cc4)cc3)cc2N1 3281178 FSJGYCLVIKRTEW-UHFFFAOYSA-O 404.402 2.687 30 40 HFEB CCN(CC)S(=O)(=O)c1ccc(N/N=C2/C(=O)N(C(C)C)c3ccccc32)nc1 6710714 KLENXQLRNQKZAU-FCDQGJHFSA-N 415.519 2.683 30 40 HFEB C=C1c2ccccc2C(=O)N1CC(=O)OCC(=O)Nc1c(C#N)oc2ccccc12 14802913 JJOOHIHHWBRDNF-UHFFFAOYSA-N 401.378 2.913 30 40 HFEB O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccccc2)/C1=C(O)/C=C/c1ccco1 20218882 FQMHUIOOGBAWRV-JTSKXJFFSA-N 408.454 2.590 30 40 HFEB COc1cc(Br)c(S(=O)(=O)/N=C(\O)C2CCOCC2)cc1OC 97857686 WRZVLWNZZCJTQJ-UHFFFAOYSA-N 408.270 2.538 30 40 HFEB CN(C)c1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 101299855 DRZIYKYPTXVRQW-XJUSPUEMSA-N 415.540 2.668 30 40 HFEB Cc1ccc([N+](=O)[O-])cc1N([C@@H](C)C(=O)Nc1ccc(CC#N)cc1)S(C)(=O)=O 220386138 VGCSHXOTHZWBJS-AWEZNQCLSA-N 416.459 2.763 30 40 HFEB COCc1c(Br)c(C)n(CC(=O)Nc2ccccc2C)c(=O)c1C#N 409368752 KTYLTSBLKVWIBV-UHFFFAOYSA-N 404.264 2.884 30 40 HFEB COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1 2194137 CGVNWFNIVFXQQE-KRWDZBQOSA-N 405.433 2.876 30 40 HFEB C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1ccc(OC)c(OC)c1OC 4944624 PFQXQTNDIVICKK-LBPRGKRZSA-N 417.487 2.558 30 40 HFEB COC(=O)c1sc(NC(=S)NC(=O)c2ccc3c(c2)OCO3)c(C#N)c1C 6469936 XSZCCHIHANCCPA-UHFFFAOYSA-N 403.441 2.570 30 40 HFEB CCc1ccc(-n2c(=C(C#N)C#N)s/c(=C/c3cccc(OC)c3OC)c2=O)cc1 28742998 PMWZZCNMVOTGRI-UDWIEESQSA-N 417.490 2.505 30 40 HFEB Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1 101309767 MERIJSYXVBFTQC-HKFYNFFUSA-N 418.584 2.823 30 40 HFEB C[C@H]1C[C@H](C)CCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=C1CCN(C)CC1 253568092 KVOZOKHNJRRHAW-CABCVRRESA-N 423.539 2.897 30 40 HFEB COc1ccc([C@@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2CCN(C)C)cc1 9356789 AZZXCHVVGZFIED-YDJIHCHBSA-N 410.470 2.687 30 40 HFEB C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N(CCC#N)c2ccc(F)cc2)C1=O 12981354 HRQBHZMAKULOSZ-NRFANRHFSA-N 412.396 2.679 30 40 HFEB C=CCOc1ccc(NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)cc1 20488764 AXXFCDHHRJMQOI-UHFFFAOYSA-N 416.499 2.666 30 40 HFEB COc1cc(/C=N/Nc2ccc3ccccc3n2)ccc1OCC(=O)N1CCOCC1 20986202 BUPRNPDUGFVVAD-BUVRLJJBSA-N 420.469 2.927 30 40 HFEB C=CCn1cnn(CN2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)c1=S 32803801 AFYASJMMGZHMDL-UHFFFAOYSA-N 419.576 2.795 30 40 HFEB C(CO[C@H]1C[C@H]2C[C@H]1[C@H]1C[C@H]3O[C@@H]3[C@H]21)OCCO[C@@H]1C[C@@H]2C[C@@H]1[C@H]1C[C@H]3O[C@@H]3[C@H]21 100469041 ZROAIKXZQNYQCC-DYLQMINGSA-N 402.531 2.660 30 40 HFEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])cc1Br 408590903 RJAYWBXBWRTHDW-RPKHUMDUSA-N 404.220 2.888 30 40 HFEB CCOC(=O)N[C@@](O/N=C(\N)c1ccc(Cl)cc1)(C(=O)OCC)C(F)(F)F 4860572 RPQJRYYTNGOIEX-CQSZACIVSA-N 411.764 2.545 30 40 HFEB O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 4910269 RRRPGLVBILKRNO-INIZCTEOSA-N 402.790 2.819 30 40 HFEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c2nc(C)nn32)cc1 18219604 OZRNZFKRAWCATG-INIZCTEOSA-N 405.458 2.935 30 40 HFEB Cc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCN(C)C)o1 20219502 PYSOUIWBIPMPOH-LJQANCHMSA-N 408.458 2.684 30 40 HFEB COC(=O)CSc1nc2n(n1)[C@@H](c1cccc(O)c1)C1=C(C[C@@H](C)CC1=O)N2 22608649 VPIOKDAYSUHOPP-QGHHPUGFSA-N 400.460 2.517 30 40 HFEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2)cc1 101310828 TWLBLUDLMOXFDY-ZYGCFWSJSA-N 416.524 2.539 30 40 HFEB Cc1ccc(S(=O)(=O)/N=C(\O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 1032957 HMSLLBOGVWHAAM-UHFFFAOYSA-N 400.460 2.508 30 40 HFEB C=CCN1C(=O)[C@@]2(N[C@H](CC(C)C)[C@@H]3C(=O)N(CCCC)C(=O)[C@H]32)c2ccccc21 4597954 CCPFXTOFIDHMBG-OKFYXZINSA-N 409.530 2.834 30 40 HFEB O=C(C1=C(O)C(=O)N(CCCNCCO)[C@H]1c1ccc(Cl)cc1)c1ccccc1 15079959 MXQJHPAFMHXLPN-IBGZPJMESA-N 414.889 2.890 30 40 HFEB C=CCSc1nnc(NC(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)s1 222914367 FUOZDRDKAXOZBZ-UHFFFAOYSA-N 418.953 2.874 30 40 HFEB CN1CCc2c(sc(NC(=O)CSc3nc(-c4ccncc4)n[nH]3)c2C#N)C1 408582032 LFTJJUCLUTVQEK-UHFFFAOYSA-N 411.516 2.519 30 40 HFEB COc1ccc(/N=C2\S[C@H](C(=O)Nc3cccc(C(=O)O)c3)CC(=O)N2C)cc1 4996585 YZWQTYLWROOLJW-HZSHHLKBSA-N 413.455 2.984 30 40 HFEB O=C(Cc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 5206409 SMJKNEGAJIZQIQ-ZEYQEJGOSA-N 400.525 2.526 30 40 HFEB O=S(=O)(c1ccc(NC(=S)N/N=C/c2ccccc2O)cc1)N1CCCCC1 6513725 HBJIKGJHUYWZDP-XSFVSMFZSA-N 418.544 2.887 30 40 HFEB C[C@]1(c2ccc(C#N)cc2)NC(=O)N(C[C@@H](O)COc2ccc3ccccc3c2)C1=O 23078522 XPNDLSXVPXWDSX-HYBUGGRVSA-N 415.449 2.918 30 40 HFEB O=S(=O)(/N=C(\O)c1csc(Br)c1)c1ccc2c(c1)OCCO2 48470454 NEBDAHYRSJAECH-UHFFFAOYSA-N 404.263 2.975 30 40 HFEB CCCCCCC[C@H](O)CCC(=O)O[C@@H](C)C(=O)N1CCN(c2ncccn2)CC1 101456494 IAZAHDGMBPUUQP-OALUTQOASA-N 420.554 2.559 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2OC)c(C)c1 102520527 XIFGAMOEMFTWAN-MRJHHRETSA-N 424.497 2.996 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)c(C)c1 102539052 LBXTWJQMBCUMBD-NHFXJNLRSA-N 409.486 2.772 30 40 HFEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@H]2CC[C@H]1C2 245318916 XLRMKQDJFIIIPJ-OBXVZAGXSA-N 422.547 2.654 30 40 HFEB O=C(ONC(=O)c1cccs1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 3225679 RWJPYNXKHLHMOI-UHFFFAOYSA-N 413.432 2.627 30 40 HFEB CCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(C(=O)OC)CC1 4857087 PDQWBDBNPRKULK-INIZCTEOSA-N 409.490 2.543 30 40 HFEB COc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)ccc1OCc1ccccc1 6627957 PEJGFCSFZWSINY-RYFGYPJOSA-N 413.455 2.670 30 40 HFEB N#Cc1cc(NCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)ccc1Cl 12934008 PQYOELQBAGJSJG-KRWDZBQOSA-N 403.891 2.844 30 40 HFEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccn2)cc1 102726758 NSNRWPVEKHYOAM-YDJIHCHBSA-N 409.486 2.854 30 40 HFEB CC1=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@@]32C(=O)C=C[C@@H](O)[C@@H](O)CC1 254142676 GCIKKGSNXSCKCP-NQXWUYBWSA-N 401.547 2.933 30 40 HFEB biogenic,in-vitro N#Cc1ccccc1N=C[C@H]1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O 408531389 GVJWECMSJWNZII-AWEZNQCLSA-N 411.215 2.922 30 40 HFEB C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1cc(OC)c(OC)cc1OC 4944626 DTKVTZDFFLJEGF-LBPRGKRZSA-N 417.487 2.558 30 40 HFEB CSc1c(C#N)c(SCC(=O)c2cc3ccccc3oc2=O)[nH]c(=O)c1C#N 6648872 GIQKFWNRBXDQFU-UHFFFAOYSA-N 409.448 2.922 30 40 HFEB C=CCN(C(=O)CNc1ccc(OCC)c(S(=O)(=O)N(C)C)c1)c1ccccc1 12523132 PYFZHGOQMNXLBV-UHFFFAOYSA-N 417.531 2.967 30 40 HFEB N#CN[C-]1N[C@@](O)(c2cccs2)[C@H]([n+]2ccccc2)[C@@H](c2ccccc2)[C@H]1C#N 96653041 KMMOIQCMENCSOF-UGGKCQTMSA-N 401.495 2.509 30 40 HFEB C#CCn1/c(=N/C(=O)c2cccc(S(C)(=O)=O)c2)sc2cc(OCC)ccc21 101041925 MMOBBQXKJNCZJT-MRCUWXFGSA-N 414.508 2.879 30 40 HFEB O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F 101306055 LDLHRFMOSXOOPC-JROKQLJMSA-N 420.487 2.506 30 40 HFEB COc1cccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 101313324 MDXCEKDSRFCURL-ZYGCFWSJSA-N 416.524 2.539 30 40 HFEB COc1cc(=O)oc(/C(C)=C/[C@](C)(O)[C@H](O)/C(C)=C/[C@]2(C)O[C@H](C)[C@@]3(C)O[C@H]23)c1C 252515236 HYVHGKDHDRBYPY-NUWCDBEKSA-N 420.502 2.753 30 40 HFEB biogenic,in-vitro CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OC(C)=O 409365822 YQWUZLFWNOLGPV-UHFFFAOYSA-N 401.806 2.962 30 40 HFEB COc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)ccc1OCC#N 5156000 AVZCMEQKKRRVEH-ONNFQVAWSA-N 400.456 2.744 30 40 HFEB Cn1c(=O)c2c(nc(N/N=C/c3ccccc3)n2Cc2ccc(Cl)cc2)n(C)c1=O 9459253 NWZKGQMXEVDMPS-FSJBWODESA-N 422.876 2.581 30 40 HFEB Cc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cc(C)ccc2C)cc1 12551619 LVKBJKFRTFOKSF-WYMPLXKRSA-N 416.485 2.843 30 40 HFEB Cc1c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccco2)cnn1-c1ccccc1 13122789 OCONTBZGGKOEKY-HXUWFJFHSA-N 420.469 2.914 30 40 HFEB C=CCN1/C(=N/C(=O)c2ccc(Cl)cc2Cl)S[C@H]2CS(=O)(=O)C[C@H]21 13623760 UGMNCQKSAMEWJN-QLTQQZPISA-N 405.328 2.890 30 40 HFEB Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccc(F)c1 13727415 HHUMTFDPWDRVAB-SFHVURJKSA-N 400.454 2.696 30 40 HFEB CC(=O)Nc1ccc(/C(C)=N/OCC(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1 22323131 AREHZBRCVFOLOV-VULFUBBASA-N 408.458 2.917 30 40 HFEB CCN1C(=O)/C(=C\N/N=C\c2ccc(OC)cc2)c2cc(C3=NNC(=O)CC3)ccc21 36166775 FPKWWAUMCGUUQQ-ALVCLNBGSA-N 417.469 2.640 30 40 HFEB C=CCN(C(=O)CN1CCN(c2ncc(Br)cn2)CC1)c1ccccc1 40153551 UEHJJZUEVLSAJL-UHFFFAOYSA-N 416.323 2.580 30 40 HFEB COCCn1cc([C@H]2[C@H](CNCc3ccc(C#N)s3)CC(=O)N2C(C)(C)C)cn1 582879179 XRDQZSDOKBLVBQ-MGPUTAFESA-N 415.563 2.941 30 40 HFEB C=CCN1C(=O)C[C@@H](c2ccccc2)C12CCN(C(=O)CCc1cncnc1)CC2 585113192 SVQZOBNOWGKACU-NRFANRHFSA-N 404.514 2.973 30 40 HFEB CCOc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)N3CCNC(=O)C3=C2C(=O)OC)c1 9926813 SKAUMGJBBYQHMV-SFHVURJKSA-N 424.497 2.685 30 40 HFEB Cc1c(C(=O)NC2(C#Cc3cncc(C(N)=O)c3)CCCCC2)[nH]c2c1C(=O)CCC2 12224615 UBMNTNJJWCVIKA-UHFFFAOYSA-N 418.497 2.820 30 40 HFEB C=CCc1cccc(CN2CCc3nc4cc(OC)c(OC)cc4c(=O)n3CC2)c1O 19550847 OFYXORAANGMAAB-UHFFFAOYSA-N 421.497 2.906 30 40 HFEB C=CCc1ccc(OS(=O)(=O)c2cccc(S(=O)(=O)NC3CC3)c2)c(OC)c1 32905388 DROPCSZWJUWBEC-UHFFFAOYSA-N 423.512 2.632 30 40 HFEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cc2c(cc1Br)OCO2 100052276 RUFGSPYMQCBMRA-SQAKYQCPSA-N 403.232 2.709 30 40 HFEB N#Cc1ccc(N=C[C@@H]2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 408534050 KYCRERFYQLKJHI-OAHLLOKOSA-N 411.215 2.922 30 40 HFEB C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)NCCC)C2=O)cc1OC 409215801 FLLAWKBYQJGDOB-GDNBJRDFSA-N 422.890 2.923 30 40 HFEB C[C@H](NC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCOCC1)c1ccccc1 2377795 HDRHTEBEVKCKSD-FUHWJXTLSA-N 401.470 2.951 30 40 HFEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(O)c1 4786639 YPPCRLBAFFEXIQ-WILYLXEWSA-N 413.470 2.957 30 40 HFEB O=C(Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1)c1ccc2c(c1)OCO2 8209384 OVFXJOWVERHBJL-UHFFFAOYSA-N 415.471 2.918 30 40 HFEB CC(C)CCn1c(N/N=C/c2c(F)cccc2Cl)nc2c1c(=O)n(C)c(=O)n2C 12558813 HMVQXPQPVSDCBM-LSHDLFTRSA-N 420.876 2.718 30 40 HFEB N#Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)cc1 15602331 QDFFAGIGVHOTKA-UHFFFAOYSA-N 405.426 2.876 30 40 HFEB OC[C@@H](O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 103537240 INYNVWXTWZIXLY-SCSAIBSYSA-N 406.163 2.798 30 40 HFEB COCCCNC(=O)c1c(N)n(/N=C/c2cccs2)c2nc3ccccc3nc12 2248198 SCEFRSOJJXXWMU-FSJBWODESA-N 408.487 2.877 30 40 HFEB CCCNC(=O)c1c(/N=C/c2ccc(OC)c(CN3CCSCC3)c2)cnn1C 2797876 MDUQFNGFWHQBRG-YDZHTSKRSA-N 415.563 2.868 30 40 HFEB N#CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 8126276 UJXXJVAIOVJBGU-UHFFFAOYSA-N 401.463 2.931 30 40 HFEB CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 40134679 VYKYHUGBOAYZQG-JZJYNLBNSA-N 402.432 2.660 30 40 HFEB C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OCC)c1OCC#N 409401029 AAIIOJRJHWYZOU-CPLUKWAASA-N 405.454 2.857 30 40 HFEB C[C@@H](NC(=O)c1cccc(C#N)n1)c1ccc(CNC(=O)c2cccc(C#N)n2)cc1 589487584 VFJKBALGOZKZMO-OAHLLOKOSA-N 410.437 2.641 30 40 HFEB COc1cc([C@@H](C#N)N2CCN([C@H](C#N)c3ccc(O)c(OC)c3)CC2)ccc1O 19866127 TZPRQEXHNOBZHJ-QZTJIDSGSA-N 408.458 2.562 30 40 HFEB biogenic N#C[C@@H]1C(=O)N=C(/N=C(\O)c2ccccc2)NC12CCN(Cc1ccccc1)CC2 20673355 VYDUOAYKPFDUNZ-LJQANCHMSA-N 401.470 2.652 30 40 HFEB C#CCOc1c(Br)cc(/C=C2/SC(NC(C)=O)=NC2=O)cc1OCC 32111777 JXNIDIVIAMWZNJ-NTEUORMPSA-N 423.288 2.966 30 40 HFEB COc1cc(/C=N/n2c(-c3ccc(O)c(C(N)=O)c3)cs/c2=N/C2CC2)ccc1O 102411268 BRLCJDXXEQEALG-HKPXGLIESA-N 424.482 2.681 30 40 HFEB COc1ccccc1N1/C(=N\C(=O)C2CCCCC2)S[C@@H]2CS(=O)(=O)C[C@H]21 102671451 PQBOUERFOZOMQM-QNFDFVDRSA-N 408.545 2.877 30 40 HFEB COc1ccc(/C=N/NC(=S)c2nnn3c2SCC(c2ccccc2)=N3)cc1 1418436 DCKXJKNANCEEAK-RGVLZGJSSA-N 408.512 2.944 30 40 HFEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2C)cc1 5408729 IYYRIZMXEHVKMS-SFHVURJKSA-N 411.410 2.699 30 40 HFEB O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@@H]2c2ccc(Br)cc2)c2ccccc21 9850425 HAWAQEIBAKBLFC-CYBMUJFWSA-N 422.238 2.991 30 40 HFEB Cc1cc(N2CCN(CC(=O)NC(C)(C)C)CC2)n2c(nc3ccccc32)c1C#N 23043298 RWWRYEHJEICFNP-UHFFFAOYSA-N 404.518 2.704 30 40 HFEB N#Cc1ccc(CN2CCCN(C(=O)CCn3c(=O)oc4ccccc43)CC2)cc1 23753304 NIEJWSRCLZVXMY-UHFFFAOYSA-N 404.470 2.591 30 40 HFEB C=C(C)C(=O)Nc1ccc2c(c1)ncn2CC(=O)NCCc1ccc(OC)c(OC)c1 61719502 KADCSWHIULXZTQ-UHFFFAOYSA-N 422.485 2.927 30 40 HFEB Cc1ccc(C)c(Cn2c(N/N=C/c3ccc(F)cc3)nc3c2c(=O)[nH]c(=O)n3C)c1 96306393 FGSDBIUDLASPFO-BHGWPJFGSA-N 420.448 2.674 30 40 HFEB Cc1cccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 101312396 PHELIRSUPWYJJN-XJUSPUEMSA-N 416.524 2.675 30 40 HFEB C=CCN1C(=O)/C(=C/c2cc(Cl)cc(Br)c2O)C(=O)NC1=S 230830465 OSZZCRBEWGRMIF-WEVVVXLNSA-N 401.669 2.621 30 40 HFEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1N=Cc1cc2c(cc1Br)OCO2 408917781 BAAAPKQUDHVSEK-YCBBYDHLSA-N 415.243 2.565 30 40 HFEB CCOC(=O)[C@@H](C)Oc1ccc(Cl)cc1C=Nn1c(O)nc2ccccc2c1=O 409359973 NTLZDRJGQJGIEV-GFCCVEGCSA-N 415.833 2.968 30 40 HFEB CCCC1=CC2=C(CO1)C(=O)[C@](C)(OC(=O)c1c(C)cc(OC)cc1O)[C@@H](O)C2 35465740 MXJRGHQPKCPBAN-PGRDOPGGSA-N 402.443 2.969 30 40 HFEB biogenic,in-vitro CS(=O)(=O)N(CC(=O)Nc1ccc(C2(C#N)CC2)cc1)Cc1ccc(F)cc1 226062692 JFYHSJFWPPVIIR-UHFFFAOYSA-N 401.463 2.781 30 40 HFEB COc1cc(N2CCOCC2)ccc1/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409249235 MXGKYAGSABELDL-XDHOZWIPSA-N 401.379 2.794 30 40 HFEB CCN1CCN(CC#CCOC2CCN(c3cc(C#N)c4ccccc4n3)CC2)CC1 1889139843 LERPPBDRVLOBMY-UHFFFAOYSA-N 417.557 2.733 30 40 HFEB COc1ccc(CN2/C(=N/C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 15952044 PKGBRBMYIGYRSH-HTSCIXTASA-N 416.524 2.606 30 40 HFEB CNC(=S)/N=C(\NCCc1c[nH]c2ccc(OC)cc12)Nc1nc(C)cc(C)n1 18155230 VILQPPNFMNIURP-UHFFFAOYSA-N 411.535 2.688 30 40 HFEB C#Cc1cccc(N(CC(=O)Nc2cccc(CC)c2)CC(=O)N2CCOCC2)c1 58185696 GLNVTBKDLYQIAJ-UHFFFAOYSA-N 405.498 2.534 30 40 HFEB CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)ccc1OCC#N 408914333 XQVPTDYKMHTHQT-MHWRWJLKSA-N 409.373 2.793 30 40 HFEB COc1cccc(/C=N\N2CCN(/N=C/c3cccc(OC)c3OC)CC2)c1OC 17422754 PLYKDSCXBNJMKN-REPVBDINSA-N 412.490 2.707 30 40 HFEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)ccc1OC 409139124 MSCSVWGEBRUHQH-AWEZNQCLSA-N 408.248 2.922 30 40 HFEB Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc(F)c1 13727417 HHUMTFDPWDRVAB-GOSISDBHSA-N 400.454 2.696 30 40 HFEB C=CCN1C(=O)/C(=C\c2ccc(O[C@H](C)C(=O)O)c(OCC)c2)C(O)=NC1=S 15012660 VRGCLWPDBPBRMM-NASPGAHYSA-N 404.444 2.590 30 40 HFEB COC(=O)[C@@H]1Cc2ncn(Cc3ccc(OC)cc3)c2CN1Cc1cccc(C#N)c1 15707063 GHZCPHOEDGYXLW-QFIPXVFZSA-N 416.481 2.912 30 40 HFEB biogenic,in-vitro O=C1/C(=C/c2cccc(F)c2)Oc2c1ccc1c2CN(CCN2CCOCC2)CO1 22935537 CQTUAGRPJCFWHF-BKUYFWCQSA-N 410.445 2.926 30 40 HFEB C=CCOc1c(CC=C)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OCC 59140007 WAFFRIGZXVNRMV-UHFFFAOYSA-N 400.500 2.977 30 40 HFEB CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 101303981 CLVYOOQNJPVULR-DBOZTHHTSA-N 400.953 2.983 30 40 HFEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@H]1c1ccc([N+](=O)[O-])cc1 102864809 KOISIONAFAVLJJ-GROYHEBESA-N 400.387 2.954 30 40 HFEB C#CC[C@@H](CC(F)(F)F)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 583651820 UDXNGUNLXZKEKP-CABCVRRESA-N 402.438 2.548 30 40 HFEB Cc1nc(C)c(-c2ccc(=O)n(CC3CCN(c4nccc(C#N)n4)CC3)n2)s1 1888900862 XHJYSWFECBSEMW-UHFFFAOYSA-N 407.503 2.562 30 40 HFEB C=CCN1C(=O)N/C(=C/c2cc(Br)c(O)c(Br)c2)C1=O 4691216 YPUXGLPYAHPIRI-UXBLZVDNSA-N 402.042 2.996 30 40 HFEB COc1ccc(-c2noc([C@@H]3C[C@H](NC(=O)c4ccc(C#N)cc4)CN3C)n2)cc1 12529912 LDJMCHWSPMPXMU-HKUYNNGSSA-N 403.442 2.792 30 40 HFEB biogenic,in-vitro N#Cc1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 12544937 MGWHBPOYQXZWNS-UHFFFAOYSA-N 405.501 2.534 30 40 HFEB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)[C@@H](C)Oc1ccc(C#N)cc1 12872442 RQFVRJBFEOBLLG-OAHLLOKOSA-N 409.442 2.584 30 40 HFEB N#Cc1cccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCCC3)c3ccccc32)c1 20533825 JWLXJZLLPAWXEU-UHFFFAOYSA-N 400.438 2.748 30 40 HFEB C[C@]1(c2ccc(C#N)cc2)NC(=O)N(C[C@H](O)COc2ccc3ccccc3c2)C1=O 23078526 XPNDLSXVPXWDSX-GBXCKJPGSA-N 415.449 2.918 30 40 HFEB CCCC[C@H](ON=C(C)C)C(=O)NCc1cccc(OCCN2CCOCC2)c1 96003962 OUKJMDUIMHVAOO-NRFANRHFSA-N 405.539 2.985 30 40 HFEB CCOC(=O)C1CCN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@@H]5[C@H]23)CC1 100771867 WNPHQPQTIHYUDG-GYILURCRSA-N 405.535 2.787 30 40 HFEB O=C1[C@H]2[C@H](C(=O)N1/N=C/c1cccc(I)c1)[C@H]1C=C[C@H]2C12CC2 105415396 MCEBTRGRRDPGCD-LPDTVVLISA-N 418.234 2.822 30 40 HFEB N#Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1 7595171 CYOFHHDVRPIEIX-UHFFFAOYSA-N 409.511 2.584 30 40 HFEB CCN(CC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)Cc1cccs1 7613985 QPDKLIJVHOFQFO-UHFFFAOYSA-N 420.560 2.679 30 40 HFEB C[C@@H]1C[C@@H](C)CN(CC(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)C1 13056167 NRNCMNYXQWQWTB-IAGOWNOFSA-N 420.579 2.854 30 40 HFEB O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1ccco1 102535148 ZZQAPVDGOUJHMH-LFVOPCPISA-N 414.433 2.563 30 40 HFEB CCOc1ccc(N([C@H](C)C(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)cc1 408915266 YWKKQEDQPRIWMN-OAHLLOKOSA-N 401.488 2.945 30 40 HFEB N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCc3sccc3C2)CC1 12216329 PVSCKNSNBCHAMZ-UHFFFAOYSA-N 415.540 2.605 30 40 HFEB O=C(COc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 15894394 WYHMBAYLASQSLP-WFJJUKAGSA-N 420.487 2.506 30 40 HFEB COc1ccc(CC(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)cc1OC 32827939 BZBCSZHGLZSFRR-UHFFFAOYSA-N 419.485 2.635 30 40 HFEB Cc1ccc(/C=N\Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)cc1 59358924 LKZKDMQHHOKQSI-KSEXSDGBSA-N 422.876 2.879 30 40 HFEB CCCCn1/c(=N/C(=O)c2ccco2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 101042342 IJZFNAPFZQOYRW-NCELDCMTSA-N 401.426 2.964 30 40 HFEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccn2)cc1 102721329 BDEOVODZOWQFLP-MRJHHRETSA-N 421.497 2.534 30 40 HFEB COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1 102803406 DCMOGPZVCGUTCT-GROYHEBESA-N 408.366 2.989 30 40 HFEB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)[C@@H]1C[C@H]2CC[C@H]1C2 108966117 HACMTMMHOJGIBN-UCKNYWNBSA-N 415.559 2.900 30 40 HFEB CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 118922628 KYJGQLUNABFGGK-ALHNZNRQSA-N 416.514 2.519 30 40 HFEB Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccco1 4312337 UIFDARARFCAQIC-LJQANCHMSA-N 408.458 2.766 30 40 HFEB C=C(C)COc1ccccc1N1CCn2c1nc1c2c(=O)n(CC(=C)C)c(=O)n1C 4945230 XOTGQFGMBRELJE-UHFFFAOYSA-N 407.474 2.579 30 40 HFEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc(Br)c1OC 5675413 OXNMFNLKMCJNFD-NDUYRMTBSA-N 405.248 2.607 30 40 HFEB C=CC(C)(C)[C@@]12C[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N3[C@@H]1N(C(C)=O)c1ccccc12 5732338 BMRZKNPRSPWNNW-UNBWHIKDSA-N 409.530 2.975 30 40 HFEB biogenic C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3cccc(SC)c3)cc2C1=O 6944007 ZMMCJYZCCHMAMJ-UHFFFAOYSA-N 410.451 2.986 30 40 HFEB Cc1ccc(S(=O)(=O)N(C)CC(=O)NCC#Cc2cccc(C(F)(F)F)c2)cc1 32900389 ZPLYZBYSBSBEFO-UHFFFAOYSA-N 424.444 2.802 30 40 HFEB C#CCOc1ccc(/C=C2\C(=O)N(c3ccc(C(=O)O)cc3)C(=O)N=C2O)cc1OC 33399181 DCURZTPFMQQOQP-WJDWOHSUSA-N 420.377 2.912 30 40 HFEB Cc1oc(-c2nc(C#N)c(NCc3cccnc3)o2)cc1S(=O)(=O)N1CCCC1 40284477 ANSZSWDHHJYQPV-UHFFFAOYSA-N 413.459 2.906 30 40 HFEB C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(c2ncccn2)CC1 52635960 HPWSGUUBSQNJQV-HNNXBMFYSA-N 410.547 2.828 30 40 HFEB COc1cc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCC3)cc(OC)c1OC 812734 FUKKSYPNUUMXIL-UHFFFAOYSA-N 416.455 2.930 30 40 HFEB O=C(NCCN1CCCCC1)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F 3140155 BUKMZQLQSVGBFQ-GFCCVEGCSA-N 402.257 2.783 30 40 HFEB Cc1ccc(C(=O)C2CCN(CC(=O)N3CCN([C@@H](C#N)C(C)C)CC3)CC2)cc1 95454770 BQJPQBQNPAWSLN-QFIPXVFZSA-N 410.562 2.582 30 40 HFEB C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1OC 107894786 LZGBOAXAWOZULK-RIYZIHGNSA-N 414.801 2.616 30 40 HFEB C=CCSc1nnc(NS(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)s1 223520850 VOCGTDYMBUSHMP-UHFFFAOYSA-N 400.507 2.584 30 40 HFEB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3sccc3C#N)CC2)c1 6626170 ZNLUGRSWQZHUPQ-UHFFFAOYSA-N 417.512 2.862 30 40 HFEB N#CCn1c(CSc2nnc(NC[C@H]3CCCO3)s2)nc2ccccc2c1=O 8356456 HNIZTTCSJYCSPZ-GFCCVEGCSA-N 414.516 2.655 30 40 HFEB COc1ccc(/N=C2\N=C(N/N=C/c3ccc(N(C)C)cc3)N=C(C)[C@@H]2[N+](=O)[O-])cc1 17207002 BQNFZAGFVKTJLZ-MEGCXXLRSA-N 421.461 2.891 30 40 HFEB CCOC(=O)C1=C(CSc2nc(C)cc(C(F)(F)F)c2C#N)NC(=O)N[C@@H]1C 32719154 PLPQBMLZEKSNGF-SECBINFHSA-N 414.409 2.891 30 40 HFEB C=CCNC(=O)[C@]1(Cc2ccc(-c3cccnc3)cc2)CN(C(=O)[C@H]2C[C@H]2C)CCO1 253591359 MNBUSEMZFWDTOZ-MOADCYBESA-N 419.525 2.847 30 40 HFEB CC(=O)[C@@]12O[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](OS(C)(=O)=O)C[C@@]12C 1569999045 JLHVUMPQEMYLHK-ZDJYKZBGSA-N 422.543 2.810 30 40 HFEB COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@H](c2ccc(OC)cc2)N2NN=NC2=N1 626114 OHINMICTUOLFPX-SFHVURJKSA-N 405.414 2.912 30 40 HFEB NS(=O)(=O)c1ccc(-c2ccc(/C=N/NC(=S)Nc3ccccc3)o2)cc1 1909091 RJFHQANEPMMOCU-UDWIEESQSA-N 400.485 2.915 30 40 HFEB CC(C)[C@](C)(C#N)NC(=O)COC(=O)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 4245747 QVRIARVZQWEBQK-INIZCTEOSA-N 416.356 2.623 30 40 HFEB COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2C)c(OC)c1 5408734 INDVPPQTNMHVGF-IBGZPJMESA-N 413.426 2.929 30 40 HFEB CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/c3cccc(O)c3)NC2=O)cc1 13685624 QDIAEQQIQBNDCJ-INIZCTEOSA-N 413.455 2.817 30 40 HFEB C=CCN1C(=O)/C(=C/c2c(N3CCCC3)nc3c(C)cccn3c2=O)SC1=S 16737406 YVGJRZHRNDOBRO-QINSGFPZSA-N 412.540 2.990 30 40 HFEB CS/C(=N/N=C/c1cc([N+](=O)[O-])ccc1O)N/N=C/c1cc([N+](=O)[O-])ccc1O 100930594 JUMGOCCAMBIVGT-YPOGWSRFSA-N 418.391 2.591 30 40 HFEB CCN(CC)c1ccc(N2/C(=N\C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 101319223 WSPKUMYEODQIFK-XJUSPUEMSA-N 421.588 2.853 30 40 HFEB CC1=CC(=O)[C@@H](C(=O)/C=C/c2cc(Br)c3c(c2)OCCCO3)C(=O)O1 102115186 WYYKZLNTILOQMK-QDLOVBKTSA-N 407.216 2.839 30 40 HFEB CCOc1cc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCOC)ccc1O 102508524 IEPHJKNOQJXSIN-GHNGSUTGSA-N 401.415 2.842 30 40 HFEB CC(=O)OCC(=O)[C@]12O[C@H]1C[C@H]1[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]12C 118936587 RWXXVDGCRIMAQJ-QIASXISASA-N 402.487 2.657 30 40 HFEB C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(CC)cc1 239305919 GEMBFCQMJVVCKL-VAWZGJIGSA-N 400.471 2.747 30 40 HFEB COc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1Br 408723327 REQNYMXCRGYAEU-KCKSNIGUSA-N 401.260 2.989 30 40 HFEB COCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccc(F)cc1 5156994 PZACDJPAKVNLJG-BRJLIKDPSA-N 416.416 2.962 30 40 HFEB COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC(OC)OC)ccc1O 5445616 YQSFQLKGMUOCSF-LJQANCHMSA-N 413.426 2.598 30 40 HFEB COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc(OC)c(OC)c1 9234828 TWIOKANAXZDYOA-SFHVURJKSA-N 401.415 2.912 30 40 HFEB CO/N=C/c1ccc(C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@H]2CCCO2)cc1 32983181 FNQCPVVLFVFZSN-QJTDOHDFSA-N 420.469 2.725 30 40 HFEB COC(=O)c1ccc(/C=C2/Oc3c(CN4CCN(C)CC4)c(O)cc(C)c3C2=O)cc1 37857541 FERDYFBRKLGVFL-DEDYPNTBSA-N 422.481 2.851 30 40 HFEB CSc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc1 59514528 XPFUGZGFAVYEBL-RCCKNPSSSA-N 413.551 2.866 30 40 HFEB C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCc3ccccc3C#N)c(OC)c2)C1=O 113834854 YZHIHYIOSBIPTJ-WQRHYEAKSA-N 417.421 2.794 30 40 HFEB Cc1noc(C)c1[C@@H](C)CC(=O)NCC#CCNC(=O)C[C@H](C)c1c(C)noc1C 680340108 VSDYVXUSFOYLSF-KBPBESRZSA-N 414.506 2.819 30 40 HFEB Cc1ccc(NC(=O)c2cccc(/N=C3/N[C@H]4CS(=O)(=O)C[C@H]4S3)c2)cc1 6739010 FNZPUKJGIMYDFH-DLBZAZTESA-N 401.513 2.737 30 40 HFEB C[C@@H]1CCC[C@H](NC(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)[C@@H]1C 12927070 KJWHQLKNOOVRKN-MDZRGWNJSA-N 403.548 2.900 30 40 HFEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(F)c1)c1ccccc1 19898494 WYJXMXJACIVMKA-FQEVSTJZSA-N 410.445 2.736 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)cc2)cc1 19928128 VRWDOKXKDRNKAR-HXUWFJFHSA-N 410.470 2.844 30 40 HFEB Cc1c(C#N)c(NC(=O)CN2CCN(c3ccccn3)CC2)n(Cc2ccco2)c1C 23990302 OPYBYWDVXVKXIA-UHFFFAOYSA-N 418.501 2.774 30 40 HFEB N#CCSc1ccccc1NC(=O)COC(=O)C[C@@H]1Oc2ccccc2NC1=O 24091834 FTGBFOHRKLXXJF-INIZCTEOSA-N 411.439 2.574 30 40 HFEB C[C@@H]1CCc2c(sc(NC(=O)CN3CCN(C(=O)c4ccco4)CC3)c2C#N)C1 36135195 NUFRDMHVCRRJSZ-CQSZACIVSA-N 412.515 2.734 30 40 HFEB O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2 101309737 KIYDPVNUNJVULQ-IFHPMNNFSA-N 418.584 2.905 30 40 HFEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccn2)c1 102803418 BSCFGQIMFDUAJR-NHFXJNLRSA-N 418.453 2.799 30 40 HFEB Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccc(F)c1 102864876 MUZQAYJZBUOQBQ-ASBZNUFUSA-N 422.460 2.765 30 40 HFEB O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccccc2)/C1=C(\O)c1ccc(F)cc1 102873199 IFIJFRGNLFUGPP-JBCNATCCSA-N 424.472 2.970 30 40 HFEB Cc1ncnc(N2CCC(OCC#CCN3CCN(c4ccccc4)CC3)CC2)c1C 1889139274 HAYIXEARSXRWBF-UHFFFAOYSA-N 419.573 2.904 30 40 HFEB O=C(Cc1cccs1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 5203309 BVAZUHWKDLZTOD-MCYOWCNASA-N 410.517 2.731 30 40 HFEB NC(N)=NS(=O)(=O)c1ccc(NCc2c3ccccc3nc3ccccc23)cc1 5594120 RXMJKDVBBVPVDA-UHFFFAOYSA-N 405.483 2.962 30 40 HFEB CCOC(=O)c1c(NC(=O)C[N+]23CCN(CC2)CC3)sc(C)c1-c1ccccc1 6648926 PZQGWPFPYKEBCZ-UHFFFAOYSA-O 414.551 2.985 30 40 HFEB CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(CC)CC)cc1C 32508543 YNRVPTHKAPPUFZ-NNGLLJABSA-N 409.577 2.853 30 40 HFEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccc1F 102889046 YQXGZZBBNYXAEF-WOOAAIBNSA-N 413.401 2.665 30 40 HFEB CN(C)c1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]45)[C@H]3C2=O)cc1Br 222369529 IVBZAGPXOHXALC-RKBWLLNQSA-N 414.303 2.902 30 40 HFEB CCOC(=O)Cn1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c2ccccc21 409367541 DRMYYCZZMNKIQP-VSWUKZELSA-N 417.465 2.591 30 40 HFEB C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(C(=O)OC)cc1 2502013 NJCQEQLTRRHZEE-KRWDZBQOSA-N 400.456 2.853 30 40 HFEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(O)cc1 4765542 VCBASRSLEQYOGP-WILYLXEWSA-N 413.470 2.957 30 40 HFEB C=CCNC(=O)[C@H](C)OC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1 7838798 WNJLMNNENMPRIX-INIZCTEOSA-N 416.499 2.668 30 40 HFEB Cc1cc(C)c(NC(=O)CNC(=O)C2CCN(c3ccc(C#N)cn3)CC2)c(C)c1 13001734 VSTKEIPDUNLBTI-UHFFFAOYSA-N 405.502 2.850 30 40 HFEB COc1ccc(/C=C2/S/C(=N/S(=O)(=O)Cc3ccccc3)NC2=O)cc1OC 13638604 YQOJQBZUUHVPCR-GZTJUZNOSA-N 418.496 2.794 30 40 HFEB COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccccn1 13691297 SANSUYSMUUXUEQ-LJQANCHMSA-N 413.449 2.759 30 40 HFEB CCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2 44973996 VKDWPUNINOCWDR-HNNXBMFYSA-N 410.430 2.665 30 40 HFEB Cn1cnnc1Sc1ccc(NS(=O)(=O)Cc2cc(C#N)ccc2F)cc1 89761952 PVSBGFJXUXXJPR-UHFFFAOYSA-N 403.464 2.919 30 40 HFEB COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1Br 100300470 GLOPETIXLBVFCT-ZZNKRSCWSA-N 401.260 2.845 30 40 HFEB C=CCn1c(=N)c(S(=O)(=O)c2ccc(F)cc2)cc2c(=O)n3cc(C)ccc3nc21 100943714 PCXUUZULIPFGNF-UHFFFAOYSA-N 424.457 2.595 30 40 HFEB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(C#N)c3)C2)cc1 260731103 CIGCRMKUHZVAMG-KRWDZBQOSA-N 413.499 2.996 30 40 HFEB C=CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@H]2Cn2cnc3ccccc32)c1 534462376 HHTDRDZKYISHPG-SFHVURJKSA-N 424.526 2.805 30 40 HFEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@H]1c1ccccc1 1804124 OXPMHEUQTPBPAK-LYDJUCFBSA-N 406.463 2.557 30 40 HFEB CCOc1ncccc1C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1 3452620 WAZCBWJBPWXTBV-UHFFFAOYSA-N 416.503 2.983 30 40 HFEB Cc1ccc([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCN(C)C)o1 4312335 XKODAJHYYRXWML-LJQANCHMSA-N 422.485 2.992 30 40 HFEB COCc1cc(C)nc(N/N=C/c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1C#N 4779927 DNKOJNSXSYVXEO-WSDLNYQXSA-N 410.434 2.599 30 40 HFEB Cn1c(=O)c2c(nc(N/N=C/c3ccccc3)n2C/C=C/c2ccccc2)n(C)c1=O 5111604 BHVCAUHAJOBASN-UBXJNSBZSA-N 414.469 2.593 30 40 HFEB Cc1ccccc1S(=O)(=O)/N=C(\O)c1cn(C)nc1-c1ccc([N+](=O)[O-])cc1 60043115 YQECEVWZPWDVAK-UHFFFAOYSA-N 400.416 2.997 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)c(OC)c1 102745387 CZSBXSASPVTRKV-LFVOPCPISA-N 414.458 2.670 30 40 HFEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cn(C)c3ccccc23)[C@@H]1c1cccnc1 102751391 AOWXVXXNSLPDRC-MRJHHRETSA-N 418.497 2.947 30 40 HFEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccnc2)c1 102930133 XSGATOLUYYGUNV-YDJIHCHBSA-N 418.453 2.799 30 40 HFEB COc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN(C)C)cc1OC 104232611 XEWCAIZMTLIQST-LFVOPCPISA-N 414.458 2.670 30 40 HFEB C=CCOc1ccc(N(CC(=O)O)S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1 225092850 FOBZBIDSBMMZHV-UHFFFAOYSA-N 406.416 2.748 30 40 HFEB C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OC)c1OCc1ccccc1 409067660 QMYSQODYYAHREL-UHFFFAOYSA-N 408.479 2.917 30 40 HFEB Cc1cc(=O)[nH]c(SCC(=O)Nc2cc(Cl)ccc2-n2cncn2)c1C#N 8132624 AKCOAHDVUIRAKM-UHFFFAOYSA-N 400.851 2.520 30 40 HFEB C=CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1ccc2c(c1)OCO2 9290034 UISKMMVQQLIOJV-UHFFFAOYSA-N 416.488 2.751 30 40 HFEB N#CCCN(C(=O)COC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)c1ccc(F)cc1 21171105 QOHZWBSOKAGNFK-MBWAJUJLSA-N 400.450 2.947 30 40 HFEB CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 32504023 RKZWEUWGSHBQRV-BDNKIJGJSA-N 400.953 2.983 30 40 HFEB Cc1ccc(NC(=O)CSCC(=O)OCC(=O)N(C)C2(C#N)CCCCC2)cc1 6053184 PUYSNBMFXKSLGQ-UHFFFAOYSA-N 417.531 2.895 30 40 HFEB C=CCSc1nc(=O)c2c(n1C)N=C(O)C[C@H]2c1cc(OC)c(O)c(OC)c1 9331585 IJLAMHIUBIIBNT-NSHDSACASA-N 403.460 2.905 30 40 HFEB CCOC(=O)c1c(NC(=O)C[C@H]2S/C(=N\C)N(C)C2=O)sc2c1CC[C@@H](C)C2 16844467 KQIXCFROECSWIJ-LMHFCZTBSA-N 423.560 2.938 30 40 HFEB CCOC(=O)c1ccsc1NC(=O)CN1CCN(Cc2ccc(C#N)cc2)CC1 22848609 VHNMSOYAKNONDB-UHFFFAOYSA-N 412.515 2.553 30 40 HFEB N#C[C@]1(C(=O)O)[C@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 252514979 FPPLIQBDTOMUFB-NUJGCVRESA-N 405.815 2.603 30 40 HFEB COc1ccc(S(=O)(=O)N2CCC[C@@H](COc3cc(C#N)ccn3)C2)cc1C 1775969702 GYUCHBZUAHJNNJ-QGZVFWFLSA-N 401.488 2.750 30 40 HFEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccn2)c1 8739161 UQTQHDYCXAPRFW-HXUWFJFHSA-N 418.453 2.955 30 40 HFEB C=CCn1c(Cc2csc(NC(=O)[C@@H](C)NC(=O)C(C)(C)C)n2)n[nH]c1=S 30689258 DTXUQCSTAZMUAC-SNVBAGLBSA-N 408.553 2.663 30 40 HFEB Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccs1 95116737 RIBZLCQIFYZKMZ-KRWDZBQOSA-N 411.487 2.953 30 40 HFEB CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)c(Cl)c1 101316241 CKFATUHNVYJSLR-MHLBVLOLSA-N 402.925 2.750 30 40 HFEB Cc1c(NC(=S)N/N=C/c2cccc([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C 1462264 DPAZDAPSUMWMEQ-UDWIEESQSA-N 410.459 2.713 30 40 HFEB C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1OCC 4590464 MMSRSTWEVWPCFH-BOPFTXTBSA-N 408.385 2.903 30 40 HFEB O=C(O)c1cc(/N=C/[C@H]2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)ccc1Cl 4738554 QKQFITXJLRTQHQ-OOMAIKSQSA-N 403.753 2.779 30 40 HFEB COc1cc(C(=O)Nc2ccc(/C(C)=N/NC(N)=S)cc2)cc(OC)c1OC 5480179 XWFNBTJCHLYDLI-SSDVNMTOSA-N 402.476 2.522 30 40 HFEB COc1ccc(Cc2n[nH]c(/N=C(\O)Cn3nc4c(cc3=O)CCCCC4)n2)cc1 95477867 IOVJRJVPFNKEPX-UHFFFAOYSA-N 408.462 2.518 30 40 HFEB CN1/C(=C\C(=O)COC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)C(C)(C)c2ccccc21 102272293 RLQACIVVZVSVOZ-POHDFXHOSA-N 424.497 2.585 30 40 HFEB COC(=O)CN1C(=O)N/C(=C/c2cn(Cc3ccccc3C#N)c3ccccc23)C1=O 108238686 FMXYYNUOWAENCI-VXLYETTFSA-N 414.421 2.627 30 40 HFEB Cc1ccc(S(=O)(=O)NCC2CCN(c3nccnc3C#N)CC2)cc1Cl 206605562 BWAHWYMDDDBIEV-UHFFFAOYSA-N 405.911 2.505 30 40 HFEB CCn1c2c(c(=O)[nH]c1=O)[C@@H](c1cccc(OC)c1)C1=C(N2)c2ccccc2C1=O 3646453 BJAQSLMRDQONAN-INIZCTEOSA-N 401.422 2.730 30 40 HFEB C=C1[C@@H](C(=O)Nc2ccc3c(c2)OCCO3)[C@H]1C(=O)Nc1ccc2c(c1)OCCO2 12562254 SNOSXSLMEBRNQD-BGYRXZFFSA-N 408.410 2.608 30 40 HFEB N#CCCN(CCC#N)C(=O)COC(=O)Cc1csc(-c2cccc(F)c2)n1 36712688 MTSSZUKYYMWBMA-UHFFFAOYSA-N 400.435 2.691 30 40 HFEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccn2)cc1 102726755 NSNRWPVEKHYOAM-NHFXJNLRSA-N 409.486 2.854 30 40 HFEB CC(C)SC1=NSC2=NC(=O)/C(=C\C3=CO[C@H]4C=CC=C[C@H]4C3=O)C(=N)N21 200187864 WIMGYEDGXVLZCQ-UDWHVFCZSA-N 400.485 2.842 30 40 HFEB CC1(C)CC(=O)C2=C(C1)O[C@]1(C)[C@H]([N+](=O)[O-])CS(=O)(=O)[C@H]1[C@H]2c1ccccc1 254308914 SOSIPSNVMAZTPY-NDUPCHFUSA-N 405.472 2.645 30 40 HFEB CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(Br)c(OCC#N)c(OC)c1 408984290 GJNNUTSQZRFWQJ-CQSZACIVSA-N 424.251 2.551 30 40 HFEB COc1cc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)ccc1OCC#N 409211867 KKWGLAKBJSMIKS-SXGWCWSVSA-N 404.444 2.833 30 40 HFEB COc1cc(Br)c(C=Nn2c(O)nc3ccccc3c2=O)cc1OC 409353368 JUBNJRGVEBKICS-UHFFFAOYSA-N 404.220 2.764 30 40 HFEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OC(C)(C)C 409404966 FMQYEISRLDYVLC-MGBSGCIJSA-N 413.430 2.922 30 40 HFEB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C#N)N2C=Cc4ccccc4[C@@H]32)cc1 20502817 AGXHHOGQOGPILH-ANULTFPQSA-N 413.433 2.902 30 40 HFEB CC(C)CCn1c(N/N=C/c2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C 96306639 VKUDXFXIISBMGB-SRZZPIQSSA-N 402.886 2.579 30 40 HFEB CCN1C(=O)/C(=C/c2ccc(O)cc2O)S/C1=N/S(=O)(=O)c1ccc(F)cc1 100973759 RRLYTRNPZHGMJT-TXZCWDHISA-N 422.459 2.918 30 40 HFEB Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)c(C)n1 102750426 MNVALPBHYYDBDO-GHNGSUTGSA-N 414.893 2.730 30 40 HFEB C=CCSc1nnc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)s1 223640217 FKAQPIYMECTDJG-UHFFFAOYSA-N 410.546 2.916 30 40 HFEB CCOc1cc(/C=N/Nc2nc(=NC)[nH]c(=Nc3ccccc3)[nH]2)cc(Cl)c1O 408974601 FJULWRJGCZKDLZ-SSDVNMTOSA-N 413.869 2.704 30 40 HFEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(C#N)cc3)nnc12 3590568 RXBXSXMLZSIXIJ-UHFFFAOYSA-N 416.466 2.833 30 40 HFEB CCc1ccc(NC(=O)c2cccc(/N=C3/N[C@H]4CS(=O)(=O)C[C@H]4S3)c2)cc1 6739090 WRRLIQGXCODAIO-ZWKOTPCHSA-N 415.540 2.991 30 40 HFEB CC(C)Cc1nc(N2CCN(CC(=O)NCc3ccco3)CC2)c(C#N)c2c1CCC2 6759411 UNBNDONHPDLCHW-UHFFFAOYSA-N 421.545 2.672 30 40 HFEB C/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1cccs1 9139144 PQQYRBWPHNVOEJ-SFQUDFHCSA-N 410.477 2.513 30 40 HFEB COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccco1 13722867 GOAODNMZZUYCJY-GOSISDBHSA-N 402.422 2.957 30 40 HFEB N#Cc1c(N2CCCCC2)nc(N)c2c(N)nc3c(c12)C(=O)CN3Cc1ccccc1 25572181 VOHHMCOBDPIUMA-UHFFFAOYSA-N 413.485 2.859 30 40 HFEB COc1cc(N2C[C@H](C(=O)Nc3sccc3C#N)CC2=O)cc(OC)c1OC 32796454 JXCMCQGKKKNSKN-GFCCVEGCSA-N 401.444 2.637 30 40 HFEB CCOc1cc(/C=C/C(=O)ON2C(=O)CCC2=O)cc(Br)c1OCC 97942937 DBEXLOWEBWYMSA-VMPITWQZSA-N 412.236 2.867 30 40 HFEB C=CCN1C(=O)N/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O 409128338 FFVMNNRNVOQNBV-SFQUDFHCSA-N 407.426 2.791 30 40 HFEB Cc1c(Cl)cccc1N/N=C1\C(=O)N(C(N)=S)N=C1c1ccc([N+](=O)[O-])cc1 1958905 UXLLMSLLWHVWCA-QNGOZBTKSA-N 416.850 2.815 30 40 HFEB C=CCn1c2ccccc2c2nnc(SCC(=O)N[C@H](C(=O)OC)C(C)C)nc21 2481305 SYKGCJIGRJXLTP-INIZCTEOSA-N 413.503 2.571 30 40 HFEB C=CCNc1nc(C(=O)OCC(=O)NCC(=O)Nc2c(C)cc(C)cc2C)cs1 10071743 FBQDTHNIFSLTEW-UHFFFAOYSA-N 416.503 2.578 30 40 HFEB Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccccc1F 13728210 GVJWBMZUWIZSDK-SFHVURJKSA-N 400.454 2.696 30 40 HFEB COC(=O)c1cnn2c1NC1=C(C(=O)CCC1)[C@H]2c1cc(OC)c(OC)c(OC)c1 49551207 GPWUBOPMSGQIFL-GOSISDBHSA-N 413.430 2.718 30 40 HFEB COc1ccccc1N1/C(=N\C(=O)c2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 101306772 MVPAXPYBSRXKFZ-WLLWXBRJSA-N 402.497 2.610 30 40 HFEB COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccccc4O)c(=O)n32)cc1 408730226 PBKDODYFMKVRJZ-SRKIZSPNSA-N 420.490 2.538 30 40 HFEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1N=Cc1cccc(I)c1 408918373 JSRVZBZGVHNOBG-OSLXHZNNSA-N 418.234 2.678 30 40 HFEB C[C@@H](OC(=O)c1ccc2c(c1)NC(=O)[C@@H]1CCCN21)C(=O)Nc1cccc(C#N)c1 7024146 ZHZNGEBGIATJEO-YJYMSZOUSA-N 404.426 2.663 30 40 HFEB COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 9233574 SNZLLEUBLUFCDK-KRWDZBQOSA-N 417.414 2.530 30 40 HFEB biogenic O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccco2)/C1=C(\O)c1cc2ccccc2o1 102930606 SAFDJNCCEGBNTR-NHFXJNLRSA-N 422.437 2.780 30 40 HFEB C=CC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1cccc([N+](=O)[O-])c1 105760070 UQWHOGPTTCPKHI-ZCMVEBIOSA-N 423.454 2.898 30 40 HFEB CCOC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc(OCC)cc1 224595065 OSFNGTSPMPXOTK-UHFFFAOYSA-N 402.472 2.910 30 40 HFEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)OCC)c(OCC)c2)C1=O 409149058 WPECVBVPRPDNRV-NTEUORMPSA-N 408.838 2.759 30 40 HFEB C#CCOc1c(Cl)cc(/C=C2\SC(=S)N(CC(=O)OC)C2=O)cc1OC 409209413 FJAHOSLOEJAJNZ-JYRVWZFOSA-N 411.888 2.735 30 40 HFEB O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1)C1CCCCC1 102571194 UUUCCPYXRWZLNW-XJUSPUEMSA-N 406.573 2.906 30 40 HFEB COc1ccc(N([C@H](C)C(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)cc1OC 220232245 VTTWCPQJAYVNFB-CQSZACIVSA-N 417.487 2.563 30 40 HFEB CC(=O)OCC(=O)[C@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@@H]4C[C@@]21C 1569982788 MONKXVNQUJNHLQ-GYGNWKNYSA-N 414.498 2.535 30 40 HFEB C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(OC)c(Br)cc1OC 4696886 WMKCQHKCHRCFQT-HNNXBMFYSA-N 411.252 2.823 30 40 HFEB N#C/C(=N/Nc1ccc(S(N)(=O)=O)cc1)c1nc(-c2ccc(F)cc2)cs1 6495475 JUSDQAFKMOFLGE-HAHDFKILSA-N 401.448 2.936 30 40 HFEB Cc1cc(NC[C@@H]([C@@H]2CCOC2)N2CCOCC2)n2c(nc3ccccc32)c1C#N 24204523 WHURJHAJHBBEJP-UTKZUKDTSA-N 405.502 2.817 30 40 HFEB COc1cc(/C=N\Nc2nncn2N)ccc1OC(=O)c1cc(F)c(F)cc1Cl 35174968 WXAHZQPDKBZZGE-HOEBFWFUSA-N 422.779 2.597 30 40 HFEB COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCN3C)cc2)cc1 102787714 MJWIDRXJHKJVDY-ZBJSNUHESA-N 417.487 2.526 30 40 HFEB O=S(=O)(ON=C1C=CC(=NOS(=O)(=O)c2ccccc2)C=C1)c1ccccc1 104080142 BZOWZEMYFNPJFQ-UHFFFAOYSA-N 418.452 2.635 30 40 HFEB O=C(Cc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 5269813 OORZPDPTZVSTES-ZSBAHVMLSA-N 414.552 2.569 30 40 HFEB Cc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)o1 5446354 LKRLXCLBXUQUEA-NHFXJNLRSA-N 410.470 2.732 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)c(O)c1 20309656 NDLHTKJHXUQAEG-LJQANCHMSA-N 414.433 2.680 30 40 HFEB C#CCNC(=O)[C@@H](C)N1CCN(Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)CC1 40120736 NPYZKTLXLTYBET-MRXNPFEDSA-N 412.515 2.579 30 40 HFEB C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccccc3C(=O)OC)c2C)C(=O)NC1=S 408902873 MRKJLHXEYAUPHO-SFQUDFHCSA-N 423.494 2.693 30 40 HFEB O=C1C(Cl)=C(N2CCCC2)C(=O)C(Cl)=C1c1cnc(N2CCOCC2)s1 658539 IKYGSDRHYXTDFC-UHFFFAOYSA-N 414.314 2.628 30 40 HFEB C=CCNC(=O)CSc1nnc2n(Cc3ccc(C)cc3)c(=O)c3ccccc3n12 3511886 CLCTYPRYEXZTBH-UHFFFAOYSA-N 419.510 2.795 30 40 HFEB CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 4335287 ZLOBOLRMSPLYPO-ZNCPXNJHSA-N 408.423 2.597 30 40 HFEB CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12C(=O)N(CC(C)C)c1ccccc12 9926757 ZQHGRLMKUNULSA-HSZRJFAPSA-N 410.470 2.698 30 40 HFEB CCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@@H]2c2cccc(F)c2)cc1 10232113 GEVBDEBLCNEKBS-GOSISDBHSA-N 423.404 2.536 30 40 HFEB O=C1C[C@H](C(=O)Nc2ccc(Br)cc2)SC(N/N=C\c2ccco2)=N1 13143343 KEJJRFGSVKGJTH-ODGFMFMFSA-N 421.276 2.992 30 40 HFEB CCN(CC)S(=O)(=O)c1cccc(N/N=C2\C(=O)N(c3ccccc3)N=C2C)c1 102949654 LTMYULHXCFXWND-QOCHGBHMSA-N 413.503 2.908 30 40 HFEB O=S(=O)(OCCCCOS(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1 1646448 PFGZKJOAFSXUKT-UHFFFAOYSA-N 406.428 2.856 30 40 HFEB C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(C)C)c1ccc2ccccc2c1O 6563903 MXOQQHYCJAOHAR-DHRITJCHSA-N 420.473 2.774 30 40 HFEB COC(=O)C(C(=O)CSc1nnnn1-c1ccccc1C)=C1Nc2ccccc2N1 9257668 JVDQSJJQXRSYBE-UHFFFAOYSA-N 422.470 2.554 30 40 HFEB CCN(C[C@H](O)Cn1cc(/C=N/O)c2ccccc21)S(=O)(=O)c1ccc(C)cc1 100902767 QZWYDWKMJLINIH-FNLSEGDXSA-N 415.515 2.830 30 40 HFEB CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c1 102787033 SQFPRXFPBJQOIJ-DYTRJAOYSA-N 416.459 2.589 30 40 HFEB CC[C@@H](C(=O)Nc1ccc(CC#N)cc1)N(c1cccc(OC)c1)S(C)(=O)=O 220617765 NHYVGIMKKLVXPV-IBGZPJMESA-N 401.488 2.945 30 40 HFEB COc1ccc([N+](=O)[O-])cc1/N=C/[C@H]1C(=O)NC(=S)N(c2ccc(C)cc2)C1=O 408763216 RRSJUWLVUUSXGA-ANKPHQHTSA-N 412.427 2.678 30 40 HFEB C=CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1 409242552 OMVICKRAGATNJH-QGOAFFKASA-N 407.426 2.791 30 40 HFEB N#CC1(NC(=O)COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)CCCCC1 5452712 SFQKRNIBTPYQML-UHFFFAOYSA-N 416.433 2.961 30 40 HFEB Cc1nc(SCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c(C#N)c(C)c1C 7060239 NICPXGBPAGJXBF-UHFFFAOYSA-N 418.544 2.860 30 40 HFEB CCOC(=O)c1nnn(/N=C\c2ccccc2C)c1OCC(=O)c1ccc(OC)cc1 8711573 VRJNGPSJLRIKOQ-QRVIBDJDSA-N 422.441 2.916 30 40 HFEB CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 16740950 JTPUPLUTVNQJAJ-MMWUGRLFSA-N 422.450 2.843 30 40 HFEB CCOc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(N4CCOCC4)[nH]c(=O)c32)cc1 20673835 IOCBYFSDGHHZCI-GOSISDBHSA-N 422.485 2.570 30 40 HFEB N#Cc1ccccc1N1CCCN(C(=O)COc2ccc3c(c2)CCC(=O)N3)CC1 46848654 GBOBGASGYWXPIR-UHFFFAOYSA-N 404.470 2.561 30 40 HFEB C#CCN(Cc1cccc(C)n1)c1ccc(S(=O)(=O)NC(C)C)cc1[N+](=O)[O-] 72302507 UCNOCOZBSIHTQZ-UHFFFAOYSA-N 402.476 2.625 30 40 HFEB CN(C)c1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1Br 100302870 IVBZAGPXOHXALC-KOGGQUIWSA-N 414.303 2.902 30 40 HFEB CC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)cc1 104308509 JRBQSJRLJATBHE-NMWGTECJSA-N 414.487 2.710 30 40 HFEB CN1CCc2c(sc(NC(=O)CSc3nnc(-c4ccco4)o3)c2C#N)C1 408582008 KZAAVMASUPHRMR-UHFFFAOYSA-N 401.473 2.981 30 40 HFEB COc1ccc(N2/C(=N/C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 5304869 XEWMXWBCFDRJSC-MYLWSRITSA-N 416.524 2.539 30 40 HFEB CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2c(OC)cc(OC)cc2OC)nc1 9617044 CTHZGBWEWQLSNE-FYJGNVAPSA-N 422.507 2.584 30 40 HFEB C#CCOc1c(Br)cc(/C=C2/SC(NC(C)=O)=NC2=O)cc1OC 27369844 HOHSJFRWVYRWOA-MDWZMJQESA-N 409.261 2.576 30 40 HFEB COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccccc2[N+](=O)[O-])N2NN=NC2=N1 35147388 FMJUZBPGXAVNJO-MRXNPFEDSA-N 406.358 2.503 30 40 HFEB CCc1ccc(C(=O)C2=C(CC(=O)O)C(=O)N(C[C@H]3CCCO3)[C@@H]2SC)cc1 62716365 BSBZSYOKHBTJCH-QVKFZJNVSA-N 403.500 2.913 30 40 HFEB CCc1cccc(OCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c1 89289535 PNOGCAITFKWCMY-UHFFFAOYSA-N 401.488 2.737 30 40 HFEB O=C1C(=O)N(CCO)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1 102798513 AONYRWFIYKSJHZ-UYTDBDHRSA-N 402.790 2.662 30 40 HFEB Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccco4)n(CC(C)C)c3nc12 5092678 OOMBKAONWHBZDN-NCELDCMTSA-N 401.426 2.819 30 40 HFEB Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc(C(F)(F)F)c1)C1=C(CCCC1=O)N2 5887708 MJPCGTCTXFJNKC-AWEZNQCLSA-N 405.376 2.667 30 40 HFEB CC1(C)CS/C(=N\Cc2ccccc2)N1C(=O)Cn1[nH]c(=O)c2ccccc2c1=O 12529043 UEPLJOLWYODLPI-LNVKXUELSA-N 422.510 2.600 30 40 HFEB Cc1c(C#N)c(NC(=O)Cn2nnc(-c3cccc(F)c3)n2)n(C[C@@H]2CCCO2)c1C 12916867 RHNZXPXHMYPWEC-KRWDZBQOSA-N 423.452 2.587 30 40 HFEB CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1C1CCCC1)[C@@H]1CCS(=O)(=O)C1 14242034 CYIQNTNDCADHND-QGZVFWFLSA-N 406.552 2.539 30 40 HFEB Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)Nc1cccc(N2CCOC2=O)c1 24926324 BOIIGUUHFDUZNP-UHFFFAOYSA-N 404.430 2.746 30 40 HFEB C[C@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1 40134757 RYODESYKVZHMFA-RHNCAKJLSA-N 401.488 2.905 30 40 HFEB Cc1nc(-c2ccc(Cl)cc2)n(CC(=O)Nc2cccc(C#N)c2)c(=O)c1CCO 67300686 BYCSLMKFZJNFGP-UHFFFAOYSA-N 422.872 2.917 30 40 HFEB CCCCCCCCCCCC(=O)NCCC[N+](C)(C)C[C@H](O)CS(=O)(=O)O 100071277 IXOCGRPBILEGOX-IBGZPJMESA-O 423.640 2.739 30 40 HFEB Cc1ccc(C(=O)CSC2=C(C(N)=O)[C@@H](c3ccccc3)[C@H](C#N)C(=O)N2)cc1 102413771 GTWUPUKHMRYBNW-WMZOPIPTSA-N 405.479 2.661 30 40 HFEB COc1ccc2c(c1)CC[C@@H](OS(=O)(=O)C[C@]13CC[C@@H](CC1=O)C3(C)C)C2=O 102958179 AAOLLBKWRGWTEW-AVBTWRTFSA-N 406.500 2.935 30 40 HFEB COc1cc(OC)cc(C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)c1 104308370 PGFZSWHCQZJURY-QOCHGBHMSA-N 417.487 2.769 30 40 HFEB C=CCSc1nnc(NC(=O)CN(Cc2ccc(C)cc2)S(C)(=O)=O)s1 223822411 TXLFIMMNIJGXJK-UHFFFAOYSA-N 412.562 2.525 30 40 HFEB C=CCOc1ccc(/C=C2/SC(=S)N([C@H](CCC(=O)O)C(=O)O)C2=O)cc1 2448742 VUJLRVNKPUKODV-PCRWRXJSSA-N 407.469 2.771 30 40 HFEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCc3ccc(F)cc3)nnc12 2647581 ZFTKIZDMFLTCJK-UHFFFAOYSA-N 423.473 2.778 30 40 HFEB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N/N=C1/CC(=O)c2ccccc21 4868683 VFXFKYQKJVZRPW-FXBPSFAMSA-N 416.528 2.522 30 40 HFEB N#CCCNS(=O)(=O)c1ccc(C(=O)OCc2nc3ccccc3s2)cc1 5241329 GZGBPOMQEHHGHX-UHFFFAOYSA-N 401.469 2.845 30 40 HFEB N#Cc1c(CCCNC(=O)Cc2noc3ccccc23)nn(-c2ccc(F)cc2)c1N 25162611 FOZJRNUEAUHAFJ-UHFFFAOYSA-N 418.432 2.898 30 40 HFEB COc1ccc(N2C(=O)C[C@@H](SC(=N)N/N=C(\C)c3ccccc3O)C2=O)cc1 100344795 XDXZFJRTEKOUBV-ORWNMUSCSA-N 412.471 2.714 30 40 HFEB C#CCOc1ccc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1 408565193 ITXYCNLRAXEHEN-OQLXKQOESA-N 403.438 2.753 30 40 HFEB C=CCOc1cccc(NC(=O)COc2ccc(CN(C)S(C)(=O)=O)cc2)c1 408703139 NRKQLWSAZYCKJY-UHFFFAOYSA-N 404.488 2.660 30 40 HFEB CCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(OC)cc1)C1=C(N2)c2ccccc2C1=O 3646451 FDMANUQWWUUQOG-MRXNPFEDSA-N 401.422 2.730 30 40 HFEB C=CCOc1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 224816924 IHHDSQCMHUTOIX-UHFFFAOYSA-N 407.444 2.549 30 40 HFEB COC(=O)c1ccc(C)c(/N=C\[C@@H]2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)c1 408756376 ZIRABVOTEKWOJU-OLIBUNOHSA-N 409.467 2.856 30 40 HFEB Cc1cc(C)n(-c2ccc(N3CCN(c4nc5c(cc4C#N)CCCC5)CC3)nn2)n1 1888910642 JKGYJYPSASQVDV-UHFFFAOYSA-N 414.517 2.751 30 40 HFEB O=C(Cc1cccs1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 5240732 PKQDXLWKYOLEAN-LHANULRTSA-N 406.554 2.588 30 40 HFEB CCN(CC)c1ccc(N2/C(=N/C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 5242046 WSPKUMYEODQIFK-HTSCIXTASA-N 421.588 2.853 30 40 HFEB COc1ccc(/C=N\NC(=S)N/N=C/c2ccc(OC)c(OC)c2)cc1OC 38798992 ZTHWACMGNMHVPB-WELBJSHPSA-N 402.476 2.553 30 40 HFEB CCc1ccc(C(=O)C2=C(CC(=O)O)C(=O)N(C[C@@H]3CCCO3)[C@H]2SC)cc1 62716364 BSBZSYOKHBTJCH-BTYIYWSLSA-N 403.500 2.913 30 40 HFEB Cc1ccc(CN2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 101301617 AQHHIBYZZPADJI-XJUSPUEMSA-N 400.525 2.906 30 40 HFEB Cn1cc(C(=O)N2CC(F)(F)C[C@]3(CCCN(c4cccc(C#N)c4)C3=O)C2)cn1 306136160 PLDCJEVCQDJMOJ-HXUWFJFHSA-N 413.428 2.586 30 40 HFEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@@H]1c1ccccc1 1808727 OBSCXZVTORAMCU-OHUBLEDJSA-N 416.502 2.964 30 40 HFEB O=C1C(=Cc2cn(CC(=O)N3CCOCC3)c3ccccc23)C(=O)c2ccccc21 4083490 ZLAMXDKZFNDPIU-UHFFFAOYSA-N 400.434 2.963 30 40 HFEB C=CCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2CCOC 5531496 FMUNIFYXMZWSGU-XMMPIXPASA-N 416.433 2.671 30 40 HFEB Cc1cc([C@@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc(C)c1O 5535232 HMGYBDGQUUNHGQ-MRXNPFEDSA-N 415.449 2.571 30 40 HFEB biogenic CCOC(=O)[C@H]1CCCN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@H]23)C1 12882876 NNDFFLFUGPXXIM-JXOVLVCBSA-N 405.535 2.787 30 40 HFEB CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 17287180 TYDJTKYPRTVNEB-GFAMEGBGSA-N 416.514 2.807 30 40 HFEB COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@@H]3C2=O)cc(Br)c1O 169616505 QNEWOBXQZVZESB-VJEAXIKISA-N 405.248 2.694 30 40 HFEB COC(=O)COc1ccc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc1OC 814155 RMSAHGKLPLEYQJ-NRFANRHFSA-N 410.426 2.601 30 40 HFEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H](C)O)cc1 5408985 YKIHWMYWEIXGIX-LIRRHRJNSA-N 409.438 2.741 30 40 HFEB CC1=C2[C@H]3OC(=O)[C@H](CN4CCN(c5ccccn5)CC4)[C@@H]3CC[C@@]2(C)C=CC1=O 12658137 FOPMFUFUXZANPV-OSOIDXKESA-N 407.514 2.617 30 40 HFEB biogenic Cc1cccc(C)c1OCC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 34857731 CXZNYWHSQOBIBU-UHFFFAOYSA-N 401.488 2.792 30 40 HFEB C=CCn1/c(=N/C(=O)c2cccc(Cl)c2)sc2cc(S(N)(=O)=O)ccc21 100874588 CLJDBUJADUMAEO-JZJYNLBNSA-N 407.904 2.931 30 40 HFEB C[C@H](Oc1ccc2ccccc2c1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)C(=O)O 409406706 KTTPNEDVPRUXNU-CHLBVFHESA-N 404.422 2.833 30 40 HFEB Cc1noc(NS(=O)(=O)c2ccc(N3CC(=O)C(c4ccccc4)=C3N)cc2)c1C 3268603 HUGHLCQIFHZPNK-UHFFFAOYSA-N 424.482 2.809 30 40 HFEB C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1ccc(C#N)cc1 9328180 CGUGDCUVZZCTJO-UHFFFAOYSA-N 407.455 2.834 30 40 HFEB COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCCO)cc1 16737224 JDKAJQPEYWCZNO-LJQANCHMSA-N 415.417 2.804 30 40 HFEB COc1cccc(OC)c1C(=O)NCCNc1nc2cc3c(cc2cc1C#N)OCO3 35311324 FAEGAPKRDFZBTN-UHFFFAOYSA-N 420.425 2.694 30 40 HFEB C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccccc2)C[C@@H](C)O1 59522945 CILITYDHBXITKN-SEWSTDIBSA-N 418.475 2.839 30 40 HFEB C#CCOc1ccc([C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1Cl 408568555 IAODBZRGBHXFSI-JDPKWCEZSA-N 411.845 2.920 30 40 HFEB C#CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2cc(C)ccc2C)C1=O 408807777 HPCRJAFMKWJBEB-LDADJPATSA-N 404.422 2.990 30 40 HFEB C=CCOc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)c1 20061579 DWVXZTDVLNJOMA-UHFFFAOYSA-N 416.499 2.833 30 40 HFEB COC(=O)CSc1nc2n(n1)[C@H](c1ccc(F)cc1)C1=C(C[C@H](C)CC1=O)N2 22608592 RTSKPVXNXJELLV-DYZYQPBXSA-N 402.451 2.950 30 40 HFEB C#CCNS(=O)(=O)c1ccc(C(=O)O[C@@H](C)c2nnc(-c3ccccc3)o2)cc1 40024609 RMPZGSTWOJLMOK-AWEZNQCLSA-N 411.439 2.566 30 40 HFEB COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)c(OC)c1 103867126 PBYPPGHMPQABBZ-YDJIHCHBSA-N 410.470 2.687 30 40 HFEB C=CCn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1-c1ccoc1C 7785153 KEAFZSGXRZNPMB-UHFFFAOYSA-N 410.459 2.933 30 40 HFEB CCN1C(=O)C(=CNN=C(c2ccccc2)c2ccccc2)C(=O)N(CC)C1=S 8484611 DWAZATVUDDVJOV-UHFFFAOYSA-N 406.511 2.908 30 40 HFEB Cc1c(C#N)c(NC(=O)Cn2nnc(-c3ccsc3)n2)n(C[C@@H]2CCCO2)c1C 9607788 SZJCFZNXNPMRSG-HNNXBMFYSA-N 411.491 2.509 30 40 HFEB COc1ccc2[nH]c3c(=O)n(CCCCC(=O)NCCS)c(=S)[nH]c3c2c1 20331542 WWBOIXVWEATMJL-UHFFFAOYSA-N 406.533 2.765 30 40 HFEB CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)COc2ccc(F)cc2)cc1 40134754 FQWPQGPPHYBFNO-PYCFMQQDSA-N 405.451 2.656 30 40 HFEB Cc1ccc(C(=O)C2CCN(CC(=O)N3CCN([C@H](C#N)C(C)C)CC3)CC2)cc1 95454771 BQJPQBQNPAWSLN-JOCHJYFZSA-N 410.562 2.582 30 40 HFEB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)/N=C3\NCCS3)CC2)c1C 2629714 VWAGPBXSADJMRO-UHFFFAOYSA-N 409.577 2.540 30 40 HFEB Cc1c(C#N)c(NC(=O)Cn2nnc(-c3ccsc3)n2)n(Cc2ccco2)c1C 8000438 HPUGESUKQMSYLZ-UHFFFAOYSA-N 407.459 2.972 30 40 HFEB C=CCN1C[C@@H](C(=O)N[C@@H]2CC(C)(C)Cc3nc(-c4ccncc4)ncc32)CC1=O 12221123 ZHFIJSXBWPWFRD-QFBILLFUSA-N 405.502 2.703 30 40 HFEB Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccccc2)cc1 32504721 KWDDQKAUXPGSGY-NJOYMBDGSA-N 414.552 2.835 30 40 HFEB Cc1ccc(OCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1C 34886235 DTOAGEYUXPAUKW-UHFFFAOYSA-N 401.488 2.792 30 40 HFEB COC[C@](C)(CCO)NC(=O)Nc1cccc(C#Cc2cccc(C(=O)OC)c2)c1 79052585 DQWZANMWVQFFRC-QHCPKHFHSA-N 410.470 2.782 30 40 HFEB Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccccc1 100555183 PMIGZKXDHBEJPJ-QOJBNDRUSA-N 418.497 2.934 30 40 HFEB O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1cccs1 102873074 CHKJZXYEBGUINH-SELCWUDQSA-N 416.474 2.641 30 40 HFEB COc1ccccc1C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 4168095 NVTHOMIZTHPVSE-DBROBJPSSA-N 402.497 2.610 30 40 HFEB Cc1ccc(NC(=O)c2cccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@@H]4S3)c2)cc1 6739008 FNZPUKJGIMYDFH-IRXDYDNUSA-N 401.513 2.737 30 40 HFEB C/C(=N\N=C1/NC(=O)C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)S1)c1cccs1 9554013 FXOKCLNOKBILFU-MNUWJXFPSA-N 416.484 2.787 30 40 HFEB CS/C(=N/S(=O)(=O)c1ccc(C)cc1)N1CCN(C(=O)c2cccs2)CC1 13028360 MWYYRAVQYYABAS-VHEBQXMUSA-N 423.585 2.922 30 40 HFEB C=CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1[C@@H]1CCCN12 15022771 CEBPPLHARXWWJP-PDFGSZSQSA-N 413.477 2.698 30 40 HFEB C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(C(=O)OC)cc3)c2C)C(=O)NC1=S 19877894 YLZCXIRCGOEYAU-PDGQHHTCSA-N 423.494 2.693 30 40 HFEB C=CCOc1ccc2nc(C)n(-c3ccc(C(=O)NCCN(C)C)cc3)c(=O)c2c1 20744905 IKOUQXCRQUPUAK-UHFFFAOYSA-N 406.486 2.550 30 40 HFEB COc1ccc(C)cc1CN1CCN(C[C@@H](O)COc2ccc(CC#N)cc2)CC1 22777205 YWUARWOHNBOINK-JOCHJYFZSA-N 409.530 2.627 30 40 HFEB C=CCNS(=O)(=O)c1ccc(C(=O)N(CC)Cc2ccc(OC)c(F)c2)cc1 32819876 RRYGIVZGIAOSDF-UHFFFAOYSA-N 406.479 2.961 30 40 HFEB CN(C)c1ccc(N2/C(=N\C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 102570334 DFSGCZVUNULZFM-ZYGCFWSJSA-N 421.588 2.934 30 40 HFEB COc1cc(Br)c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC 409405235 NQVULTMEOSXDCT-VUKUWZNJSA-N 405.248 2.607 30 40 HFEB N#Cc1c(NC(=O)COC(=O)c2ccc(-n3cnnn3)cc2)sc2c1CCCCC2 3434151 HEDBHYXGYQSGGZ-UHFFFAOYSA-N 422.470 2.660 30 40 HFEB CCOc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCOC)ccc1O 9067576 ZBALCQFNTMIESD-SFHVURJKSA-N 401.415 2.999 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccc(F)cc2)cc1F 16737238 FTKXKGQLTFLFGI-GOSISDBHSA-N 403.381 2.934 30 40 HFEB COc1ccc([C@]2(C)NC(=O)N(/N=C/c3cc(Br)ccc3O)C2=O)cc1 20935135 PBKIDMMZEFBHNY-HGMDMCOWSA-N 418.247 2.964 30 40 HFEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1O 409401997 CQFHRQLXINQDBC-LWWSYDQCSA-N 405.248 2.694 30 40 HFEB COc1ccc(/C=N/N2CCOCC2)cc1Cn1nc(C)c(Br)c1C 2225108 FLRFOOSAHRLNMQ-RGVLZGJSSA-N 407.312 2.985 30 40 HFEB N#C[C@H](c1nc2ccccc2nc1N1CCOCC1)S(=O)(=O)c1cccs1 5215578 VWVGVBOPJHKQRN-OAHLLOKOSA-N 400.485 2.566 30 40 HFEB COc1cc([N+](=O)[O-])ccc1NC(=O)C[C@H]1S/C(=N\Cc2ccccc2)NC1=O 6671811 GJYKXTLXKLBLEF-MRXNPFEDSA-N 414.443 2.720 30 40 HFEB CO/N=C/c1ccc(C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@@H]2CCCO2)cc1 32983180 FNQCPVVLFVFZSN-VQXFCIMOSA-N 420.469 2.725 30 40 HFEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Br)ccc1OC 409139125 MSCSVWGEBRUHQH-CQSZACIVSA-N 408.248 2.922 30 40 HFEB O=C(Cc1cccs1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F 5325191 NFEGELLMHHJCCC-PFANNTFUSA-N 410.517 2.731 30 40 HFEB Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@@H]1CCN(Cc2ccccc2)C1 32824642 JRRBSJDDDIZSFM-HXUWFJFHSA-N 402.502 2.541 30 40 HFEB Cc1c(C(=O)N2CCCC2)nnn1-c1cccc2c1CCN(c1ncccc1C#N)C2 69875532 SMEUGFXAWCHFGN-UHFFFAOYSA-N 413.485 2.641 30 40 HFEB COc1cccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN(C)C)c1OC 102717231 ZBGXIVHFOGSSRA-SELCWUDQSA-N 414.458 2.670 30 40 HFEB Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccccc1 102926861 WJRYZHHFBOMRLD-ASBZNUFUSA-N 404.470 2.626 30 40 HFEB CS(=O)(=O)N[C@@H](CC(=O)Nc1ccc(C2(C#N)CC2)cc1)c1ccc(F)cc1 225943911 LWDLJOAURNUXNB-SFHVURJKSA-N 401.463 3.000 30 40 HFEB COC(=O)COc1ccc2c(c1)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O 2107477 ZVWWCGYDZSJEST-APSNUPSMSA-N 400.383 2.880 30 40 HFEB biogenic CCCCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(C(N)=O)CC1 2218171 UHDOZEMWVGTXFN-QGZVFWFLSA-N 422.533 2.635 30 40 HFEB COC(=O)[C@H]1[C@@H](O)[C@H]2O[C@]23[C@@H]2CC[C@@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]2CC[C@]13C 4104861 IDHZIVSMJKQWTK-OBLBQJTJSA-N 406.519 2.852 30 40 HFEB biogenic,in-vitro Cc1c(NC(=S)N/N=C/c2ccc(N(C)C)cc2)c(=O)n(-c2ccccc2)n1C 8691959 PQVRAQVJIGXPBS-HYARGMPZSA-N 408.531 2.871 30 40 HFEB O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccs2)/C1=C(\O)c1cccs1 8996223 SOAZQBJVQZKHHI-UYTDBDHRSA-N 404.513 2.564 30 40 HFEB O=C(COc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 9581133 WYHMBAYLASQSLP-NMQZXRHPSA-N 420.487 2.506 30 40 HFEB COc1ccc(C/N=C(/S)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1 13637425 LBHLYLMPPOOELK-UHFFFAOYSA-N 423.535 2.627 30 40 HFEB C=CCN(CC(=O)N1CCN(c2oc(C)nc2C#N)CC1)Cc1ccc(Cl)s1 29702484 ZGLSYNHNBCAQIY-UHFFFAOYSA-N 419.938 2.906 30 40 HFEB Cc1cc(N2CCC(OCC#CCN3CCN(c4ccccc4)CC3)CC2)ncn1 1889136239 ZVWQYHLJGAWMME-UHFFFAOYSA-N 405.546 2.596 30 40 HFEB C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3cccc(C#N)c3)cc2C1=O 4789539 YVBJHJMQCGWSHW-ZDUSSCGKSA-N 403.394 2.524 30 40 HFEB C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 8041094 NOAQFFXXQVPTSF-UHFFFAOYSA-N 402.472 2.525 30 40 HFEB CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@H]2c1cccc([N+](=O)[O-])c1 12412999 UFFYUZFURUUZIN-AVYPCKFXSA-N 424.409 2.981 30 40 HFEB C=CCN1CCN(C(=O)[C@H]2CCCO2)C[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O 19015462 WCCZLAHRYUAVRY-DHIUTWEWSA-N 419.525 2.943 30 40 HFEB CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1cccc(Br)c1 20236946 YXICSTFYDGDCIB-UHFFFAOYSA-N 422.304 2.920 30 40 HFEB Cc1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 101305741 ZADKYXICIOWJKQ-QNWGQDPCSA-N 418.515 2.978 30 40 HFEB O=C(Cc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 5246473 JPLHRNTYXKCMOO-WFJJUKAGSA-N 404.488 2.670 30 40 HFEB COc1ccc(/C=C/C(=O)Nc2c(C#N)cnn2-c2nc(C)cc(C)n2)cc1OC 6756623 QRHFLVOQVHRSRM-SOFGYWHQSA-N 404.430 2.820 30 40 HFEB COCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(OC)c(OC)c1 8914643 XKGFRTAGBBPPGZ-QGZVFWFLSA-N 403.456 2.990 30 40 HFEB N#Cc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)oc1NC1CCCCC1 12421139 FAJZLOIEBBLVSY-UHFFFAOYSA-N 416.503 2.979 30 40 HFEB COc1ccc([C@@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)cc1 13686272 WJHWTOPYQMBKQJ-HXUWFJFHSA-N 424.501 2.632 30 40 HFEB Cc1[nH]c(=O)nc(SCC(=O)N[C@H](C)c2ccc(Br)cc2)c1C#N 32776392 FCGJFPMBKLBKCS-SECBINFHSA-N 407.293 2.682 30 40 HFEB Cc1ccc(CN2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 101301632 KZBUOBVAZPLXRD-NJOYMBDGSA-N 414.552 2.835 30 40 HFEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C)o1 102607648 WKRULKMZFRWHPB-WOOAAIBNSA-N 413.426 2.817 30 40 HFEB CC1=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@@]32C(=O)C=C[C@H](O)[C@@H](O)CC1 254142679 GCIKKGSNXSCKCP-QAFYXSFHSA-N 401.547 2.933 30 40 HFEB biogenic,in-vitro Cn1c(=O)n(C)c2cc(/C=C3/SC(=O)N(Cc4ccccc4C#N)C3=O)ccc21 409164049 BTHCSGIZPDKTND-VCHYOVAHSA-N 404.451 2.985 30 40 HFEB CN(C)c1ncc(CN2CCC[C@@H](c3csc(Nc4ccc(C#N)nc4)n3)C2)cn1 585295201 PQGWVXDYYNXPPH-MRXNPFEDSA-N 420.546 3.389 30 40 HFEB CO[C@@H]1CC(=O)[C@]23C(=O)N[C@H](CC(C)C)[C@@H]2C(C)=C[C@H](O)[C@@H]3C=CCC[C@@H]2O[C@]21C 1534676398 DHCMROBHCOUVLU-DHMKDDKXSA-N 417.546 2.552 30 40 HFEB C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(COC(C)=O)C[C@H](OC(=O)[C@@H](C)CC)[C@@H]12 1549184089 AUUUQHHPTBRWNW-XVVDYKMHSA-N 406.475 2.634 30 40 HFEB CCc1ccc(/C=C2\Oc3c(ccc(O)c3CN[C@@H]3CCS(=O)(=O)C3)C2=O)cc1 57312351 GHNCAWWWNMMTRL-IWEBCOIVSA-N 413.495 2.848 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1F 102747139 OCNOBUPMTDDZRU-WOOAAIBNSA-N 413.449 2.603 30 40 HFEB C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@H]1c1ccc(CC)cc1 239305918 GEMBFCQMJVVCKL-SRYPRDQNSA-N 400.471 2.747 30 40 HFEB O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@@H]1/C=N/[C@H]1C[C@H]2CC[C@H]1C2 408535266 NIUAFDXOLJQMMW-GMDKLLAYSA-N 404.264 2.908 30 40 HFEB C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3C)C2=O)cc1OC 408810879 UXVFIGCDTUWBKZ-SFQUDFHCSA-N 404.422 2.990 30 40 HFEB CCOC(=O)c1sc(N)c(C#N)c1CSc1nnnn1-c1ccc(OC)cc1 3368474 UOTVPNROWRGCRD-UHFFFAOYSA-N 416.488 2.655 30 40 HFEB CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(NC(=O)CC#N)cc2)cc1 3412186 UGFXJPWNEVSMMK-UHFFFAOYSA-N 414.487 2.822 30 40 HFEB CC[C@@]1(C)NC(=O)N(/N=C/c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)C1=O 3528106 APONYUBXUDDGPC-BCVDLATCSA-N 410.386 2.868 30 40 HFEB COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)c1 5445213 MNOOQOSKKZXQOG-NHFXJNLRSA-N 410.470 2.687 30 40 HFEB C=CCn1c(SCC(=O)NC(=O)NC)nnc1-c1ccc(Cl)cc1Cl 5535816 JJXYMXJRYJGQMD-UHFFFAOYSA-N 400.291 2.986 30 40 HFEB C=CCN1C(=O)[C@](NS(=O)(=O)c2ccccc2)(C(F)(F)F)N=C1c1ccccc1 20624599 IOJVHYVKQMEJMG-SFHVURJKSA-N 423.416 2.699 30 40 HFEB C#CCOc1ccc([C@@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(O)nn2)cc1OC 31819316 PFNJKGMBPUMOQR-AWEZNQCLSA-N 405.414 2.821 30 40 HFEB COc1ccc(-c2nc(NCc3ccc(Cn4cncn4)cc3)nc(O)c2C#N)cc1 40130031 SQCWXAOXUTXQMG-UHFFFAOYSA-N 413.441 2.981 30 40 HFEB O=[N+]([O-])c1ccc(N/N=C/c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1 59102548 GSJRZVWFCQIOQP-MKMNVTDBSA-N 421.238 2.674 30 40 HFEB N#CCOc1ccc(C2=NO[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(c6ccccc6)C(=O)[C@H]54)[C@@H]23)cc1 100204727 OBVYLNOOHNFOAS-BYNWGJDGSA-N 413.433 2.764 30 40 HFEB C#CCn1/c(=N/C(=O)[C@H]2COc3ccccc3O2)sc2cc(OC)c(OC)cc21 101035746 YMTGSHZEDLQLHS-UGNPLGLKSA-N 410.451 2.621 30 40 HFEB COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccnc1 102740733 SZOBADIGNFITKU-GHNGSUTGSA-N 415.877 2.727 30 40 HFEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@H]3c3cccc(O)c3)ccc2O1 102890018 ZPNHKJLFWSTXGE-QZKVPLAPSA-N 422.481 2.699 30 40 HFEB C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1cccc(F)c1)S(C)(=O)=O 220474916 AOHQCOFLVMTRBC-CQSZACIVSA-N 419.478 2.535 30 40 HFEB C=CCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(Cl)c1 408584073 LLIITCSLQZCFPO-UHFFFAOYSA-N 408.907 2.842 30 40 HFEB COC(=O)c1ccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1 408741478 MFCIVCKUUICJEI-LKKXKRCMSA-N 415.858 2.893 30 40 HFEB C=CCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1cccs1 4875839 NXLLYOZQHGUAKR-LJQANCHMSA-N 415.515 2.886 30 40 HFEB CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1OCC#N 6960611 AWEWSSYTQSNRAD-ATVHPVEESA-N 415.471 2.646 30 40 HFEB CCOc1ccc(C(=O)N2CCC(NS(=O)(=O)c3ccc(C#N)cc3)CC2)cc1 10751738 ANHWMULBODDWJI-UHFFFAOYSA-N 413.499 2.540 30 40 HFEB C=CCN1CCN([C@H](c2cccc(OC)c2OC)c2nnnn2CCC(C)C)CC1 19447008 FIUMSJMULYEKPT-HXUWFJFHSA-N 414.554 2.629 30 40 HFEB C=CCN(Cc1cccs1)C(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1 23187428 FYVJKPQSOHJXTQ-UHFFFAOYSA-N 405.545 2.759 30 40 HFEB COc1ccccc1-n1c(SC/C(O)=N/c2ncn[nH]2)nc2ccccc2c1=O 33175351 UQPXUUGAYKNNOE-UHFFFAOYSA-N 408.443 2.893 30 40 HFEB Cc1oc(-c2nc(C#N)c(NC3CCCCC3)o2)cc1S(=O)(=O)N1CCOCC1 40267724 BHZBIDAMYXMNHV-UHFFFAOYSA-N 420.491 2.880 30 40 HFEB Cc1ccc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3C)c2)cc1[N+](=O)[O-] 102787089 GTAZPQMITVNWDS-UZYVYHOESA-N 416.459 2.968 30 40 HFEB COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)c1 102881726 LSSAJJPRHQAHBN-MRJHHRETSA-N 424.497 2.996 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)cc2)cc1C 103899871 AGLPVVYBWCYDIA-YDJIHCHBSA-N 410.470 2.693 30 40 HFEB CC(C)(C)OC(=O)NCCOCCOCCNC(=O)OCC1[C@@H]2CCC#CCC[C@@H]12 230497139 XPXWWKJBIIPHLJ-QZTJIDSGSA-N 424.538 2.710 30 40 HFEB COc1ccccc1NC(=O)COC(=O)C1CCN(/C=C/C(=O)C(F)(F)F)CC1 3239546 LQEAMCJWDOCQTC-DHZHZOJOSA-N 414.380 2.534 30 40 HFEB N#CCOc1ccc(C2=NO[C@@H]3[C@H]4C[C@H]([C@@H]5C(=O)N(c6ccccc6)C(=O)[C@H]54)[C@@H]23)cc1 4744590 OBVYLNOOHNFOAS-AGMHDLFCSA-N 413.433 2.764 30 40 HFEB O=S(=O)(c1ccc(NC(=S)N/N=C\c2ccccc2O)cc1)N1CCCCC1 17062584 HBJIKGJHUYWZDP-ZHZULCJRSA-N 418.544 2.887 30 40 HFEB COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccccc2)c2c(nc(C)[nH]c2=O)O1 66088284 DIRQIASBGCTJAH-INIZCTEOSA-N 402.406 2.913 30 40 HFEB CCCCCCCOC[C@H](O)CNCCNC[C@@H](O)COCCCCCCC 104060124 MOTRYGPIULYXRV-FGZHOGPDSA-N 404.636 2.861 30 40 HFEB CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@H](O)C[C@]3(C)[C@]2(C(=O)O)O1 72330337 FRRZIPPXTFWZML-PUBNGXKVSA-N 402.487 2.850 30 40 HFEB N#C[C@H](C(=O)NCCN1CCOCC1)c1nc(C23CC4CC(CC(C4)C2)C3)cs1 95455161 RPVMHDDYXBBLIQ-DQYWGJDHSA-N 414.575 2.666 30 40 HFEB Cc1ccsc1C(=O)N1CCOC[C@]2(CC[C@@H](CNc3ccc(C#N)cn3)O2)C1 306135244 OLLJKYGZDOJDMF-UWJYYQICSA-N 412.515 2.826 30 40 HFEB C=CCOc1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC 408565301 JLFHIBPJUGTFJG-GNSUPJDDSA-N 409.442 2.782 30 40 HFEB C=CCOc1ccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1 408604670 HPJCWEVWAGJZCC-UHFFFAOYSA-N 405.432 2.564 30 40 HFEB COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1OCC#N 408845446 GXLJZRLFEMAHSJ-GZTJUZNOSA-N 405.410 2.881 30 40 HFEB CCOc1cc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)ccc1OCC(N)=O 408962944 LIZPFWTVNCAECD-LICLKQGHSA-N 415.446 2.980 30 40 HFEB CC/C(=N/OC/C=C/Cl)C1=C(O)C[C@](O)(C[C@H](C)S(=O)(=O)CC)CC1=O 575629764 LZOFXVKKEAYRFD-LMLOKCBKSA-N 407.916 2.641 30 40 HFEB CC1(C)CN1C1=C(Br)C(=O)C(N2CC2(C)C)=C(Br)C1=O 1735131 HODWEWPTNJYHJQ-UHFFFAOYSA-N 404.102 2.540 30 40 HFEB CCOC(=O)C1=C(N)OC(C)=C(C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12 5034630 OSVQCMASKVAJCN-QHCPKHFHSA-N 404.422 2.797 30 40 HFEB C=CCc1c(OCC(=O)NCc2ccc(OC)cc2)ccc2nc3n(c(=O)c12)CCC3 20761364 WDAHXMZFXCQGEP-UHFFFAOYSA-N 419.481 2.775 30 40 HFEB biogenic Cc1ccc(CN2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 101301628 AQHHIBYZZPADJI-JDGZLABWSA-N 400.525 2.906 30 40 HFEB COc1ccc([C@@H]2NC3=C(CCCC3)[C@@]3(C#N)C(OC)(OC)N=C(N)[C@@]23C#N)cc1 2256406 PVFLXJZGNAAWOH-CEWLAPEOSA-N 407.474 2.505 30 40 HFEB Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(C)CC2)cc1 2371730 QKFVDJHLDMXKTN-HXUWFJFHSA-N 421.526 2.729 30 40 HFEB CSCC[C@@H](/N=C(/NS(=O)(=O)c1ccc(C)cc1)c1ccccc1)C(=O)O 3226911 AJDPULPKBKOLIJ-QGZVFWFLSA-N 406.529 2.926 30 40 HFEB CNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1c(C#N)c(OC)c(OC)c(OC)c1-2 5431519 ISDIIGROWQSLBV-KRWDZBQOSA-N 423.469 2.776 30 40 HFEB C=CCOc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1 6085555 GFSHFZRCWFOKQS-JXMROGBWSA-N 418.540 2.859 30 40 HFEB C[C@H](OC(=O)c1ccc2c(c1)NC(=O)[C@H]1CCCN21)C(=O)Nc1cccc(C#N)c1 7024134 ZHZNGEBGIATJEO-ORAYPTAESA-N 404.426 2.663 30 40 HFEB C[C@H]1CCc2c(sc(NC(=O)CO/N=C/C(=O)Nc3ccccc3)c2C(N)=O)C1 8274306 ATDFXYOAIXXNBH-PGCIDKTFSA-N 414.487 2.551 30 40 HFEB COc1ccc(O)c(/C=N/Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c1 9443173 MRLDAMSMRFUMKB-XDHOZWIPSA-N 420.447 2.540 30 40 HFEB C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(OC)c(OC)c4)c(=O)n3n2)cc1 16736425 SUEDNMLMAFUUAZ-UYRXBGFRSA-N 421.478 2.948 30 40 HFEB C#CCNS(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3n[nH]c4c3CCC4)c2)cc1 32933571 ARGXEWQGEDRXBS-UHFFFAOYSA-N 420.494 2.729 30 40 HFEB CCCCCCCC(=O)O[C@H]1[C@@H]2[C@@H](CC1(C)C)C(=O)[C@]13O[C@H]1C(=O)[C@]1(CO1)[C@]23C 85954138 WEFMOIXWHANDPP-QCPFPUBMSA-N 404.503 2.999 30 40 HFEB C=CCN1C(=O)/C(=C/Nc2scc(C)c2C(=O)OC)C(=O)N(CCCC)C1=O 100176302 FJBVASHNFKJOMM-RAXLEYEMSA-N 405.476 2.916 30 40 HFEB O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1)C1CC1 101315681 GUGCKBVPENKQTQ-JVBYBSERSA-N 420.434 2.597 30 40 HFEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)s1 102930255 IHGYXEJTFCIOSZ-UYTDBDHRSA-N 400.504 2.528 30 40 HFEB COc1ccc(C2=NN(C(=O)COc3ccccc3C#N)[C@@](O)(C(F)(F)F)C2)cc1 408563309 LBZHPSYKSDJSNL-IBGZPJMESA-N 419.359 2.833 30 40 HFEB C=CCOc1ccc(-c2nn3c([C@@H]4CCCN(S(C)(=O)=O)C4)nnc3s2)cc1 1505838476 ZKIJJRWYLBANOX-CQSZACIVSA-N 419.532 2.557 30 40 HFEB COc1ccccc1/N=C1\S[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)CC(=O)N1C 849135 KXOBECCUJDJIDX-BLRPHQBRSA-N 413.455 2.984 30 40 HFEB C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1nnc(C)s1 4519807 YSCAECUPOGSHRL-UHFFFAOYSA-N 402.505 2.934 30 40 HFEB N#Cc1c(NC(=O)CSc2nnc(C(F)(F)F)n2N)sc2c1CCCCC2 9762341 BYDPTKNDWVIQEH-UHFFFAOYSA-N 416.454 2.944 30 40 HFEB CCOC(=O)CC/C(=N/N=c1\[nH]cnc2ccccc12)c1ccc2c(c1)OCCO2 12878055 RERJUOKVCCGNFA-UQQQWYQISA-N 406.442 2.982 30 40 HFEB O=S(=O)(/N=C1\CCCCCN1)c1ccc(NS(=O)(=O)c2cccs2)cc1 13096192 DRQDOPXKOGNDEA-UHFFFAOYSA-N 413.546 2.800 30 40 HFEB CC(=O)Oc1c(I)cc(I)cc1C#N 13915527 VVKUWUSGLPWJFA-UHFFFAOYSA-N 412.952 2.693 30 40 HFEB C#CCOc1ccc(CN2CCN(c3ccccc3[C@@H](O)c3nccn3C)CC2)cc1 19291339 IGEPZNBXDLOKMM-XMMPIXPASA-N 416.525 2.836 30 40 HFEB COc1ccc(/N=C2/S[C@@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2C)cc1 83309924 SJDNKGVWHBXJOQ-JDAKFOBDSA-N 413.455 2.984 30 40 HFEB C=CCN(Cc1ccc(C(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccccc1 224468254 XEWNQTLRSPQEOB-UHFFFAOYSA-N 400.500 2.536 30 40 HFEB COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc(F)cc4)c(=O)n32)cc1 408730636 SPISTIUTRGQONM-PRWBYUBPSA-N 422.481 2.972 30 40 HFEB CNC(=S)N/N=C/c1cc(Br)c(OCc2ccccn2)c(OC)c1 6274231 PMQRLKLCDQLBGL-AWQFTUOYSA-N 409.309 2.860 30 40 HFEB CN(C)c1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 101299859 DRZIYKYPTXVRQW-CQOSDQHZSA-N 415.540 2.668 30 40 HFEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)s1 102876086 JDHIDHVTWVOFFD-IBOXJLQUSA-N 403.479 2.882 30 40 HFEB C=CCNC(=O)c1ccccc1NC(=O)c1cccc(N2CCCCS2(=O)=O)c1 222553541 DDFZNXJRYHMADD-UHFFFAOYSA-N 413.499 2.785 30 40 HFEB CN(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2sccc2C#N)cc1 4325655 YSCJMSSEYXQILX-HNNXBMFYSA-N 405.501 2.672 30 40 HFEB O=C(/C=C/Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc2c(c1)OCO2 15856190 MRNHQAPQNYPUDJ-DHZHZOJOSA-N 424.438 2.815 30 40 HFEB C=CCn1c(SCCCOc2ccc(OC)cc2)nnc1[C@@H]1CCS(=O)(=O)C1 29591379 GAHTWOJYDWUFKP-OAHLLOKOSA-N 423.560 2.936 30 40 HFEB Cc1ccccc1N1/C(=N\C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101312040 ANXYAPAEGDWHHL-JDGZLABWSA-N 416.524 2.675 30 40 HFEB C#CCOc1ccc([C@@H]2[C@H](C)N[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1Cl 408568557 IAODBZRGBHXFSI-YEAIFNLESA-N 411.845 2.920 30 40 HFEB CCOc1cccc([C@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)c1 3646249 BRVIGEOSMYUXLU-KRWDZBQOSA-N 415.449 2.648 30 40 HFEB Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1 8915046 CYBOWECWBKNOMS-MRJHHRETSA-N 422.481 2.750 30 40 HFEB C=CCS(=O)(=O)N1CCNC(=O)[C@H](Cc2ccccc2-c2ccc(F)c(F)c2)C1 19016127 ITTMLXCTTMPYHO-QGZVFWFLSA-N 420.481 2.738 30 40 HFEB Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2)cc1 32502869 VPTJKEMTLDFUJT-LNQCCUSDSA-N 418.515 2.978 30 40 HFEB CCN(CC)c1ccc(N2/C(=N\C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 101301339 PTNFQYGSXNNQOE-NNGLLJABSA-N 407.561 2.544 30 40 HFEB C=CCOc1ccc(NC(=O)[C@H](C)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1 220413404 ARMSKXJXGZRKCW-AWEZNQCLSA-N 419.459 2.953 30 40 HFEB COc1ccccc1-n1nc(C(=O)O)c(/C=C\c2ccc(C(=O)O)cc2)c(C#N)c1=O 409196044 MRKAOVAGYLPTCX-FLIBITNWSA-N 417.377 2.680 30 40 HFEB CCOC(=O)COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Cl 409351949 XXCBDWWHSWKZPG-UHFFFAOYSA-N 401.806 2.580 30 40 HFEB COC(=O)C[C@@H](c1ccccc1)c1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O 524731342 UCXIZTTYIWLXNU-FJSNCCPHSA-N 409.438 2.836 30 40 HFEB biogenic COc1ccc(CCn2cnc(=O)c(C#N)c2C/C=N/OC/C=C/Cl)cc1OC 4041909 QUWAKOJPEBNFPS-KRAAXPKOSA-N 416.865 2.672 30 40 HFEB COc1cccc(/C=N/N2CC(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)c1 4045410 GTINFZXUKJKGCM-HPTBBYBNSA-N 402.454 2.653 30 40 HFEB biogenic Cc1cc(NC(=O)CCC(=O)N(C/C(O)=N/C[C@@H]2CCCO2)c2ccccc2)no1 4875677 SKFPWCKWKYZETO-KRWDZBQOSA-N 414.462 2.870 30 40 HFEB N#CCCN(C(=O)CSc1nnc(-c2ccccc2F)n1N)c1ccc(F)cc1 6932522 IVDOWRVFJPKFTJ-UHFFFAOYSA-N 414.441 2.976 30 40 HFEB O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@@H]1c1ccccc1F)c1cccs1 11913793 JGNYURSIXPUZQJ-MEDUHNTESA-N 421.471 2.653 30 40 HFEB COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](CO)C(C)C)ccc3C2=O)cc1 12897539 UFIGTOXWMZCCBL-ZRRZKUONSA-N 411.454 2.823 30 40 HFEB biogenic C#CCN1CCC(C(=O)NC[C@H]2CCN(c3ccc(Br)cc3)C2)CC1 58421287 OGGUAMWITQXDGD-MRXNPFEDSA-N 404.352 2.737 30 40 HFEB C=CCN(c1ccc(C(=O)NCc2nc(-c3cccs3)no2)cc1)S(C)(=O)=O 218393912 CXTATIGNCGHPBC-UHFFFAOYSA-N 418.500 2.680 30 40 HFEB C=C(CO)[C@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@H]2C3=O)O1 3947514 ZJMLELXRQUXRIU-TYCQWZJGSA-N 410.422 2.676 30 40 HFEB C[C@H]1CCc2c(sc(NC(=O)CCN3C(=O)NC4(CCCC4)C3=O)c2C#N)C1 7718907 QRWPKRJICYKKCQ-LBPRGKRZSA-N 400.504 2.938 30 40 HFEB Cn1c(N/N=C/c2ccc(Cl)cc2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C 9354966 MTJYQBOUXOMOBO-FSJBWODESA-N 422.876 2.581 30 40 HFEB CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1OC 32634481 KPAOSJNCWUQYED-JFYLHOEJSA-N 402.925 2.750 30 40 HFEB C=CCNS(=O)(=O)c1ccc(C(=O)Nc2cc(F)c(F)cc2NC(C)=O)cc1 58201884 GDFJPSSPZMNZQT-UHFFFAOYSA-N 409.414 2.640 30 40 HFEB Cc1cccc(/N=C2\S[C@H](C)CN2C(=O)CN2C(=O)NC3(CCCC3)C2=O)c1 61704066 MPDGIYKQTKPRNI-DIGCTUSJSA-N 400.504 2.811 30 40 HFEB COc1ccccc1CN1/C(=N\C(=O)C2CCCCC2)S[C@H]2CS(=O)(=O)C[C@@H]21 102692016 CZLDWRRISMTDSF-IVLCKQPMSA-N 422.572 2.873 30 40 HFEB C=CCNC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12 2290745 CXKIDPBTYCJEDM-UHFFFAOYSA-N 401.426 2.860 30 40 HFEB CCCCN1C(=O)[C@]2(C(C(=O)OCC)=C(N)OC3=C2C(=O)CCC3)c2ccccc21 10339234 HFZRBKWHBSLMGV-HSZRJFAPSA-N 410.470 2.842 30 40 HFEB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCc3ccc(C#N)cc3)c2)C[C@@H](C)O1 12618233 LAQCAEQTSKKJRY-IYBDPMFKSA-N 414.483 2.713 30 40 HFEB CCN(Cc1cccc(F)c1)C(=O)CN1C(=O)N[C@@](C)(c2cccc(C#N)c2)C1=O 58216360 KJFVVTDZKSVWIQ-QFIPXVFZSA-N 408.433 2.513 30 40 HFEB CCOC(=O)C1=NN(c2ccc(C)cc2)/C(=N/Nc2ccc3c(c2)OCCO3)C1=O 100844313 IUCYKDHJNQEZKT-BSYVCWPDSA-N 408.414 2.500 30 40 HFEB Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccc(Cl)c1 102738531 IBMHQGZIYGMFFM-GHNGSUTGSA-N 416.909 2.674 30 40 HFEB C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(/N=C/c2ccc([N+](=O)[O-])cc2)C1=O 2632575 ZLAFBERELPZKMN-FWOHHPOZSA-N 404.329 2.997 30 40 HFEB Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc(Cl)c1)C1=C(N2)c2ccccc2C1=O 2894670 WVXAMQUVYXAFPP-OAHLLOKOSA-N 405.841 2.902 30 40 HFEB CC[C@@]1(C)NC(=O)N(/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)C1=O 7987624 UUGYLGQNFXOXPX-TTYLXTBDSA-N 413.503 2.701 30 40 HFEB O=C(/C=C/c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccco1 8996163 PINGPSSGVZOBJB-ROUKRRSUSA-N 412.442 2.573 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)c(O)c1 20309646 OBQRORFWHQFYDW-LJQANCHMSA-N 414.433 2.680 30 40 HFEB C=CCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 225037572 PPPVCGFXRCEYMO-UHFFFAOYSA-N 420.487 2.528 30 40 HFEB O=C(Cn1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)c2ccccc21)N1CCOCC1 4678174 VFAYUMOANHATAW-LPYMAVHISA-N 407.430 2.854 30 40 HFEB Cc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN2CCOCC2)o1 6813303 XXMJVFHFAAFRBS-SELCWUDQSA-N 416.499 2.794 30 40 HFEB Cc1ccc(/C=N/N(CCC(=O)NC(C)(C)C)C2=NS(=O)(=O)c3ccccc32)o1 6924006 BBUGSKXDVKXRTE-FYJGNVAPSA-N 416.503 2.678 30 40 HFEB COc1ccc(-c2nc(C#N)c(NCc3ccco3)o2)cc1S(=O)(=O)N(C)C 13689597 YJYDZGFNAIMOEO-UHFFFAOYSA-N 402.432 2.677 30 40 HFEB C=CCOc1ccccc1/C=c1\sc2nc([C@H]3COc4ccccc4O3)nn2c1=O 16741947 LJCYCPRHQNQKMT-GEBKJHSDSA-N 419.462 2.776 30 40 HFEB C=CCN1CCN(C(=O)CN2N=C(C(C)(C)C)Cn3c(cc4ccccc43)C2=O)CC1 19082251 CIIUURAYJAXQQV-UHFFFAOYSA-N 421.545 2.829 30 40 HFEB O=C(O)CCCCCNC1=C(n2nnc3ccccc32)C(=O)c2ccccc2C1=O 19913285 LSEQAJREEBPKSM-UHFFFAOYSA-N 404.426 2.914 30 40 HFEB CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 101303994 CLVYOOQNJPVULR-VTNSMKTPSA-N 400.953 2.983 30 40 HFEB COc1ccc([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCN(C)C)cc1 102882843 VERLZPVNPWKCJS-HVESIFNPSA-N 415.515 2.752 30 40 HFEB COc1cc(/C=N/NS(C)(=O)=O)cc(Br)c1OCc1ccccc1 408862324 FFFZKLBNAROFBS-VCHYOVAHSA-N 413.293 2.920 30 40 HFEB CN1C(=O)/C(=N\OC(=O)c2ccccc2I)c2ccccc21 1211855 AWXKHCRFTZVVMR-JXAWBTAJSA-N 406.179 2.829 30 40 HFEB CCCCOc1ccc(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)cc1 4681155 POAHAJKMQHKRMP-RCCKNPSSSA-N 401.488 2.643 30 40 HFEB O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C/c1cccc(Cl)c1 12580193 GKQQMAAQDQVPLE-XDHOZWIPSA-N 424.866 2.715 30 40 HFEB CN(C)/C=C(C(/N)=N\Nc1nc2ccccc2s1)\S(=O)(=O)c1ccccc1 19899359 QJSBDOGCIMQVCA-VBKFSLOCSA-N 401.517 2.857 30 40 HFEB C[C@@H](Nc1cccc(S(=O)(=O)N2CCCC2)c1)C(=O)Nc1sccc1C#N 24829545 GENPTAUMKQEZSE-CYBMUJFWSA-N 404.517 2.843 30 40 HFEB C=CCNS(=O)(=O)c1cccc(C(=O)NC[C@H](c2cccs2)N2CCCC2)c1 25383460 GJUVZYBUXCVJEL-GOSISDBHSA-N 419.572 2.779 30 40 HFEB CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl 32503671 QHNJXWJXLWUZFE-MHXCMXBESA-N 400.953 2.983 30 40 HFEB CC(C)[C@](C)(C#N)NC(=O)CN1C(=O)N[C@@](C)(c2cccc(C(F)(F)F)c2)C1=O 42178590 SUDHWXWGBHEYQJ-ROUUACIJSA-N 410.396 2.527 30 40 HFEB CCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCOC)cc1OC 102534938 SOTAFXVURPHBBK-GHNGSUTGSA-N 401.415 2.755 30 40 HFEB C/C(=N/N)[C@@H](CN1CCOCC1)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 104296266 COLVBLXTZSBAMV-QCZLAOTDSA-N 421.497 2.914 30 40 HFEB CN(C)c1nc(N/N=C/c2cccc([N+](=O)[O-])c2O)nc(Nc2ccc(F)cc2)n1 408721149 LHGNUTMZXDZPCZ-KEBDBYFISA-N 412.385 2.880 30 40 HFEB O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@H]1/C=N/c1cccnc1 408741763 NSPQDBUEMHNIMO-PFHXIJNMSA-N 403.261 2.611 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)cc1Cl 5576843 SARKDSVKGANWJP-SELCWUDQSA-N 415.877 2.727 30 40 HFEB CC(=O)Nc1ccc(C#CC2(NC(=O)c3cc(C)c(C)[nH]c3=O)CCCCC2)cn1 12222952 VBJPLUWNNFHNEX-UHFFFAOYSA-N 406.486 2.830 30 40 HFEB COc1ccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCCN(C)C)cc1 13692050 FRQYWINXTGBNAL-LJQANCHMSA-N 412.490 2.565 30 40 HFEB COc1ccccc1/C=C/C(=O)/N=C(/NCCc1c[nH]cn1)Nc1nc(C)cc(C)n1 14729866 RIFJVFMEMQZXRC-CMDGGOBGSA-N 419.489 2.665 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)cc1F 16736590 KJJHJSBORAJAQK-LJQANCHMSA-N 413.449 2.759 30 40 HFEB C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@]21OCO[C@@]12COCO2 77273599 NRHJKQBNXBOJBW-MWJPOEIKSA-N 400.471 2.917 30 40 HFEB in-vitro O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F 101305957 ZTNXOJMRWWNVBR-JROKQLJMSA-N 404.488 2.670 30 40 HFEB Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(F)cc1 102746026 IILHQVYGBRBEPP-LFVOPCPISA-N 414.481 2.549 30 40 HFEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@H]3c3cccc(O)c3)ccc2O1 102890020 ZPNHKJLFWSTXGE-YHSLPNTHSA-N 422.481 2.699 30 40 HFEB CC(C)NC(=O)NCc1ccc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1 8943292 CXPRIYXHQBHQPD-UHFFFAOYSA-N 422.485 2.998 30 40 HFEB Cc1c(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cnn1-c1ccccc1 12611574 KPQLMACGMPGDTE-UHFFFAOYSA-N 423.498 2.904 30 40 HFEB Cc1ccc(CN2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 101301623 AQHHIBYZZPADJI-CQOSDQHZSA-N 400.525 2.906 30 40 HFEB C=CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc(OC)c(F)c2)cc1 225118232 UVAOCBPJEGXEJI-UHFFFAOYSA-N 409.435 2.767 30 40 HFEB C=CCn1c(C)cn2c3c(=O)n(Cc4ccc(Cl)c(Cl)c4)c(=O)n(C)c3nc12 6444618 VMBXVHFDDKSTTF-UHFFFAOYSA-N 418.284 2.999 30 40 HFEB CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1 17028966 YALBQUNRRKSQPX-GPASRXLFSA-N 409.577 2.790 30 40 HFEB COc1cccc(OCc2nnc(SCc3cn4ccccc4c3C#N)n2N)c1 32882410 JIEGXGQWULRWFK-UHFFFAOYSA-N 406.471 2.996 30 40 HFEB C[C@]12C[C@@H](O)[C@H]3[C@@H](C[C@H]4C(=O)[C@@H]5C(=O)CC[C@@]3(C)[C@@]54C#N)[C@@H]1CC[C@@]21CCC(=O)O1 122622741 NZCAVZYUHDBHGW-CRJXZWFNSA-N 411.498 2.573 30 40 HFEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OC 408728460 MSLUNDCOWFODSO-SVSZDKMXSA-N 419.275 2.997 30 40 HFEB C=CCN1C(=O)/C(=c2\sc3nc(-c4ccccc4C)nn3c2=O)c2ccccc21 2396498 PMEOOLLMRAFAKP-ZCXUNETKSA-N 400.463 2.577 30 40 HFEB CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 5270502 MGUGJAZVTNILAM-FHVLEXDMSA-N 406.451 2.963 30 40 HFEB O=C(/C=C\Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc2c(c1)OCO2 100820114 MRNHQAPQNYPUDJ-FLIBITNWSA-N 424.438 2.815 30 40 HFEB O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F)C1CC1 101308429 QHJFOVKUSNHYDR-HKLFTGHQSA-N 404.435 2.717 30 40 HFEB O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccccc2F)/C1=C(\O)c1ccccc1 102857558 MXEGMVJUHLDNOE-JBCNATCCSA-N 424.472 2.970 30 40 HFEB C#CCN(C)Cc1nc(C2(O)CCN(C(=O)Nc3cccc(F)c3)CC2)cs1 225470453 OXXRASQVYCXISP-UHFFFAOYSA-N 402.495 2.863 30 40 HFEB biogenic,in-vitro N#Cc1cccc(C(=O)N2Cc3ccnn3[C@@H](CC(=O)NCc3cccs3)C2)c1 585095920 UKUZBYWPWQKYGN-SFHVURJKSA-N 405.483 2.720 30 40 HFEB Cn1c(=O)nc(O)c2c1nc(N/N=C/c1ccccc1)n2CCCOc1ccccc1 585158457 ZTRFJCUYPMWYFW-HZHRSRAPSA-N 418.457 2.751 30 40 HFEB CCOc1ccccc1/C=C1\NC(=O)N(/C=C2\C(=O)Oc3ccccc3C2=O)C1=O 1636002 HXCFWRDKNVJZBL-IDLVQZBLSA-N 404.378 2.664 30 40 HFEB COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(CCCO)c4ncn3n2)cc1 9306659 JPDVOSMHQRQVOG-FOKLQQMPSA-N 408.462 2.638 30 40 HFEB C=CCN(CC=C)S(=O)(=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1 12794968 ZEDWDIQDDCXYER-UHFFFAOYSA-N 400.287 2.902 30 40 HFEB CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C\c2ccco2)c(=O)n1-c1ccc(F)cc1F 12977784 OMPBVVJLLMITGJ-LJUROZSYSA-N 414.433 2.888 30 40 HFEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1cccc([N+](=O)[O-])c1 20219584 OEXFGNUTXGAWQW-SFHVURJKSA-N 410.430 2.520 30 40 HFEB C=CCNC(=O)COc1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 22232943 RSPFUOFBXBIRAQ-UHFFFAOYSA-N 408.907 2.987 30 40 HFEB O=S(=O)(/N=C1/CCCN1)c1cccc(NS(=O)(=O)c2ccccc2Cl)c1 22373681 ZBDBISPAKUVSMB-UHFFFAOYSA-N 413.908 2.611 30 40 HFEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)cc1 102484396 ORQQXLHBKBOREY-JBCNATCCSA-N 421.497 2.534 30 40 HFEB O=C1C[C@H](S/C(=N/c2ccccc2)NCCO)C(=O)N1c1ccc(Cl)cc1 5785575 AZNDESOFFHVUNB-INIZCTEOSA-N 403.891 2.975 30 40 HFEB CC1(C)CC(=O)C2=C(C1)Nc1nnnn1[C@H]2c1ccc(N2CCCC2)c([N+](=O)[O-])c1 6569638 JTVDGZWEFONOFK-SFHVURJKSA-N 409.450 2.840 30 40 HFEB Cc1ccc(/C=N/N=C(/c2cccc([N+](=O)[O-])c2)C23CN4CN(CN(C4)C2)C3)cc1 19324756 AOVYHHCDYHGDIM-ZAZLJNEYSA-N 404.474 2.532 30 40 HFEB CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C\c1ccc(Br)cc1F)N2 105628169 VSUKGQVTSKFUIN-KPKJPENVSA-N 408.227 2.508 30 40 HFEB CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 118917852 YQRNSFDWVLAWQX-HSHQSABQSA-N 420.477 2.509 30 40 HFEB COC(=O)[C@H](C)Oc1ccc2ccccc2c1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409406668 KQJLYQLWTJIWGH-IDDQBOGZSA-N 418.449 2.921 30 40 HFEB Cc1nc(Cc2nnc(SCc3nc4ccccc4c(=O)n3CC#N)o2)cs1 5833837 QGWCRUYENHONMA-UHFFFAOYSA-N 410.484 2.951 30 40 HFEB C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)N2CCOCC2)c1 8288913 OMRLQAPUVULHSY-UHFFFAOYSA-N 416.499 2.549 30 40 HFEB C=CCOc1ccc(C(=O)N2CCC[C@@H](c3nn(C)c4nccnc34)C2)cc1OC 12365165 VGCNTXDEYQUQIW-MRXNPFEDSA-N 407.474 2.957 30 40 HFEB CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 16740947 JTPUPLUTVNQJAJ-FHVLEXDMSA-N 422.450 2.843 30 40 HFEB O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1)C1CCCCC1 102658437 UUUCCPYXRWZLNW-CQOSDQHZSA-N 406.573 2.906 30 40 HFEB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC#N)cc2)cc1 226085490 BUNBMXGZWQEYNA-UHFFFAOYSA-N 401.488 2.801 30 40 HFEB CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)c(Cl)c1 5163994 CKFATUHNVYJSLR-WWLIHPJQSA-N 402.925 2.750 30 40 HFEB Cc1ccc(S(=O)(=O)N/N=C/c2cc(Br)ccc2O)cc1[N+](=O)[O-] 13856413 KLQDTRQXHQTMNE-LZYBPNLTSA-N 414.237 2.684 30 40 HFEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OC 33936383 XDJVHMUKDGEJRE-JLBUNGTFSA-N 413.470 2.871 30 40 HFEB O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1)C1CC1 95548728 GUGCKBVPENKQTQ-HKLFTGHQSA-N 420.434 2.597 30 40 HFEB O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2 101309621 RWJRVEMMXMVYRK-QIETYKCGSA-N 404.557 2.515 30 40 HFEB O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 102627036 OORZPDPTZVSTES-NJOYMBDGSA-N 414.552 2.569 30 40 HFEB C[C@H](NC(=O)CN(C1CC1)S(=O)(=O)c1ccc(C#N)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 109039793 PQCZBUHPKLUUPU-VERUCKTNSA-N 401.532 2.652 30 40 HFEB C=CCN1C(=O)N/C(=C/c2cc(Br)cc(Br)c2O)C1=O 409132404 ZQSKHOXBVVVLKQ-BJMVGYQFSA-N 402.042 2.996 30 40 HFEB CCOC(=O)Cn1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c2ccccc21 409367539 DRMYYCZZMNKIQP-SMPZUEEISA-N 417.465 2.591 30 40 HFEB C#CC[C@H](CC(F)(F)F)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 583651827 UDXNGUNLXZKEKP-LSDHHAIUSA-N 402.438 2.548 30 40 HFEB CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NC2(C#N)CCCCC2)C1=O 8036860 NBFJYTYHOOZGBU-FQEVSTJZSA-N 402.882 2.840 30 40 HFEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@H]1c1cccc([N+](=O)[O-])c1 9273917 HNKLCEZYQODVLN-LFVOPCPISA-N 424.457 2.753 30 40 HFEB C=CCN1CCN([C@@H](c2ccc(F)cc2)c2nnnn2Cc2ccc(OC)cc2)CC1 19556049 AZPTWGBEKLAHHP-QFIPXVFZSA-N 422.508 2.762 30 40 HFEB CCCCCCCn1c(N/N=C(\C)c2ccc(O)cc2)nc2c1c(=O)[nH]c(=O)n2C 44459941 LMHNQCAFVRRDOD-ZVHZXABRSA-N 412.494 2.935 30 40 HFEB COc1cc(/C=N\N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc(Br)c1O 100199339 GLYSNSDSEJUSBR-DQFLZGFTSA-N 417.259 2.550 30 40 HFEB CCc1ccc(NC(=O)c2ccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)cc1 4598405 BSIAMXWGLYUNAP-ZWKOTPCHSA-N 415.540 2.991 30 40 HFEB CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 5489619 LYZZJJNPZDZMTH-GHNGSUTGSA-N 413.405 2.717 30 40 HFEB CSCC[C@H](/N=C(/NS(=O)(=O)c1ccc(C)cc1)c1ccccc1)C(=O)O 6404578 AJDPULPKBKOLIJ-KRWDZBQOSA-N 406.529 2.926 30 40 HFEB C=CCSc1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)s1 9632384 IJFNBKOEIPKSQE-LLVKDONJSA-N 418.500 2.579 30 40 HFEB C=CCOc1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1 20489843 AICMLVJHIRBLMQ-UHFFFAOYSA-N 407.467 2.642 30 40 HFEB Cn1c(=O)c2c(nc(N/N=C\c3ccccc3Cl)n2Cc2ccccc2)n(C)c1=O 33411323 KAEWQFRCORDYGU-FMCGGJTJSA-N 422.876 2.581 30 40 HFEB C=CCN1CC(Oc2ccccc2)=NC(SCC(=O)Nc2ccc(C(N)=O)cc2)=N1 57401456 ZLWFTBPYYAAVEY-UHFFFAOYSA-N 423.498 2.707 30 40 HFEB COc1cc(/C=N/n2c(C)n[nH]c2=S)cc(I)c1OC 62683867 JZAKZKKYOKVDIK-MKMNVTDBSA-N 404.233 2.753 30 40 HFEB C=CCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC[C@H](C(=O)OCC)C1 102700979 NSNNEWGERAIJET-HOTGVXAUSA-N 408.458 2.746 30 40 HFEB C=CCn1c(SCC(=O)NCC(=O)OC)nnc1-c1ccc(Cl)cc1Cl 5535812 YVJDWUUPRNNYST-UHFFFAOYSA-N 415.302 2.819 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)cc1OC 6160688 RUSSFKPZLJPZCA-GHNGSUTGSA-N 416.499 2.749 30 40 HFEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(C)cc(Br)cc1C 8994264 BLJHZAYEPKRTGQ-OVJMFRMASA-N 417.350 2.687 30 40 HFEB COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1cc(OC)c(OC)c(OC)c1 9274511 SNZLLEUBLUFCDK-QGZVFWFLSA-N 417.414 2.530 30 40 HFEB biogenic N#Cc1ccc(OCCSc2nnc(CN3CCCC3=O)n2-c2ccccn2)cc1 12515740 QORWBPYTLGBPKO-UHFFFAOYSA-N 420.498 2.827 30 40 HFEB COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@@H](c2ccccc2[N+](=O)[O-])N2NN=NC2=N1 35147407 SQLWXOOKIISLSA-QGZVFWFLSA-N 420.385 2.811 30 40 HFEB Cc1cc(C)n(-c2cc(N3CCN(c4nc5c(cc4C#N)CCCC5)CC3)ncn2)n1 1888911937 GLHYBUGQXXGNBI-UHFFFAOYSA-N 414.517 2.751 30 40 HFEB CCN(CC)S(=O)(=O)c1cccc(C2=N/C(=C/c3ccc(C#N)cc3)C(=O)O2)c1 3221316 APTQXEPGGVMFAQ-XDHOZWIPSA-N 409.467 2.933 30 40 HFEB Cc1ccc2nc3c(cc(C#N)c(=O)n3-c3ccc(Br)cc3)c(=O)n2c1 6809412 NOEXCDIZCFQJKI-UHFFFAOYSA-N 407.227 2.941 30 40 HFEB CC(C)Oc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)cc1 22387429 QNZXDMGLZOMSGC-UHFFFAOYSA-N 401.488 2.945 30 40 HFEB CCC/N=C(\O)COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O 56949916 USVQLHACQSMIGI-UHFFFAOYSA-N 403.454 2.846 30 40 HFEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@H]1c1ccccn1 102889004 SWOHEKVLKZUBRB-YDJIHCHBSA-N 409.486 2.854 30 40 HFEB O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccs2)/C1=C(\O)c1cccs1 104210146 NWRVXISVSDIABU-GROYHEBESA-N 418.540 2.954 30 40 HFEB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)[C@@H]1C[C@H]2CC[C@H]1C2 108966119 HACMTMMHOJGIBN-HRDWYUFVSA-N 415.559 2.900 30 40 HFEB COc1cc(I)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c1O 408750593 PEDVDJQLDXOWJO-SOFYXZRVSA-N 414.159 2.755 30 40 HFEB Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/C=C/c1ccccc1)n2CCc1ccccc1 2057955 XFKPBBRAMWPIKM-VZCBAMJPSA-N 414.469 2.777 30 40 HFEB O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@H]1c1ccccc1F)c1cccs1 11913792 JGNYURSIXPUZQJ-BZNIZROVSA-N 421.471 2.653 30 40 HFEB CCCCCCn1nc(C(=O)OCC(=O)N[C@](C)(C#N)C2CC2)c2ccccc2c1=O 13006973 IDJWYVBQBOWLED-HSZRJFAPSA-N 424.501 2.942 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)c(OC)c1 13693115 KYBIVOOGSXHRRA-GOSISDBHSA-N 416.499 2.905 30 40 HFEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccc1 20219316 RXIAQZCSRUDGJA-NRFANRHFSA-N 422.481 2.988 30 40 HFEB Cc1cc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C#N)ccc1OC(C)C 79017707 GCOLWFIIAHMSBZ-INIZCTEOSA-N 423.535 2.916 30 40 HFEB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(C#N)c3)C2)cc1C 260731178 DFNHKRQJRXIJGI-KRWDZBQOSA-N 413.499 2.915 30 40 HFEB C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1nccs1 409352657 XRYPFZFFTLJNQR-UHFFFAOYSA-N 414.516 2.581 30 40 HFEB CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)c3cccc(C#N)c3)cc2)CC1 5965793 LGIYTQOZLKULPB-UHFFFAOYSA-N 412.515 2.525 30 40 HFEB C=CCn1c(C)cn2c3c(=O)n(Cc4ccc(Cl)cc4Cl)c(=O)n(C)c3nc12 6444619 ZGCHOSRYUFSDTR-UHFFFAOYSA-N 418.284 2.999 30 40 HFEB CCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@@H]2c2ccccc2F)cc1 10232115 PGKOXIPWHRNYGK-GOSISDBHSA-N 423.404 2.536 30 40 HFEB O=S(=O)(/N=C(\O)OC[C@@H]1CCCN2CCCC[C@H]12)Oc1ccc(F)cc1F 19857021 WSGRHAOQCLAGOG-SWLSCSKDSA-N 404.435 2.784 30 40 HFEB C=C(C)Cn1c2c(c(=O)[nH]c1=S)CN(CCc1ccc(OC)c(OC)c1)CN2 19874439 IIXJJEFOHUDDQM-UHFFFAOYSA-N 402.520 2.927 30 40 HFEB COc1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)O/N=C(\N)c2cccs2)cc1 41157474 QNIRRCLNMKNYSA-GOSISDBHSA-N 423.494 2.962 30 40 HFEB N#Cc1c(NC(=O)CN2C(=O)[C@H]3CC(Cl)=CC[C@H]3C2=O)sc2c1CCCC2 100565022 QJLZDQRKGZIUQW-OLZOCXBDSA-N 403.891 2.955 30 40 HFEB C=CCn1/c(=N/C(=O)c2ccc(Cl)s2)sc2cc(S(N)(=O)=O)ccc21 100874674 AYBMKKUKCMVWJH-SDXDJHTJSA-N 413.933 2.992 30 40 HFEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1 102865590 PLQQPCKNQPHEDP-MRJHHRETSA-N 424.472 2.888 30 40 HFEB C=CCN1C[C@H](C(=O)NC[C@H]2CC[C@H](c3nnc(-c4ccc(C)nc4)o3)CC2)CC1=O 257276661 NUQRGBSHSYLWGB-ZHALLVOQSA-N 423.517 2.865 30 40 HFEB CCCCCCCC(=O)N[C@@H](N[C@@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl 3106848 ADUZMCGYZNVDAN-DGCLKSJQSA-N 407.791 2.936 30 40 HFEB CC[C@H]1S/C(=N\N=C\c2cccc(OS(=O)(=O)c3ccccc3)c2)NC1=O 6271542 OPNABLWOAXDJQY-PUMYGXPMSA-N 403.485 2.786 30 40 HFEB C=CCn1c(S[C@@H](C)C(=O)c2ccc(F)cc2)nnc1[C@@H]1CCS(=O)(=O)C1 12811010 KINBRIDZAKFWSJ-GXTWGEPZSA-N 409.508 2.869 30 40 HFEB COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCCO)cc1 16737222 JDKAJQPEYWCZNO-IBGZPJMESA-N 415.417 2.804 30 40 HFEB Cc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 101305621 DTCWTDKXTQPWJK-XJUSPUEMSA-N 416.524 2.675 30 40 HFEB N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl 101311922 YKYANFPRXLAOPT-RYMPHZRMSA-N 404.300 2.508 30 40 HFEB Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccc(Cl)cc1 102741056 QZBPOIFPVYUIKO-GHNGSUTGSA-N 416.909 2.674 30 40 HFEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3)cc2)C(=O)NC1=S 408902182 LMXCXUCNHYNKMX-QGOAFFKASA-N 421.478 2.517 30 40 HFEB COc1ccccc1NC(=O)[C@@H]1CC(=O)N/C(=N\N=C(/C)c2ccc(O)cc2)S1 4615240 LTAPXRKWPABSDC-FZJZADEZSA-N 412.471 2.741 30 40 HFEB COC(=O)C1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NC2CCCC2)CC1 5234714 YJTNQCALBJMORN-KRWDZBQOSA-N 421.501 2.685 30 40 HFEB N#Cc1cccc(NC(=O)COC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)c1 5970961 KIUUKUOEROJRIE-UHFFFAOYSA-N 406.442 2.984 30 40 HFEB CN1C(=O)[C@]2(C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 6732618 SOWKAOPUSDMETG-UPCLLVRISA-N 418.449 2.575 30 40 HFEB O=C1C[C@H](C(=O)Nc2ccc(Br)cc2)SC(N/N=C/c2ccco2)=N1 9359378 KEJJRFGSVKGJTH-AGZSBTIMSA-N 421.276 2.992 30 40 HFEB CC/N=C1\S/C(=C\c2cn(CC(=O)NCCOC)c3ccccc23)C(=O)N1CC 13124060 WSNFWXSZPNRVJX-VOSKWGSBSA-N 414.531 2.716 30 40 HFEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1)C1CCCCC1 17888545 UUUCCPYXRWZLNW-HTSCIXTASA-N 406.573 2.906 30 40 HFEB Cc1cccc(-n2c(C)cc(C(=O)Cn3c(=O)c(C#N)cn(C4CC4)c3=O)c2C)c1 44040469 JGPSDTYNFBCKBB-UHFFFAOYSA-N 402.454 2.815 30 40 HFEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl 101311077 LSWLKMNOQROKNJ-PACUVWJTSA-N 412.842 2.980 30 40 HFEB COc1cccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 101313329 MDXCEKDSRFCURL-CQOSDQHZSA-N 416.524 2.539 30 40 HFEB C=CCc1cc(C(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)ccc1OC 218653955 YDJCTZASVXKLOI-UHFFFAOYSA-N 400.500 2.877 30 40 HFEB C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc1OCC 408902967 STRLBTYHMQBWQU-UKTHLTGXSA-N 404.875 2.563 30 40 HFEB CCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(C(=O)OCC)CC1 2333230 OZHFAWSFTZXQMZ-KRWDZBQOSA-N 423.517 2.933 30 40 HFEB Cc1ccc(NC(=O)c2cccc(/N=C3/N[C@@H]4CS(=O)(=O)C[C@H]4S3)c2)cc1 6739009 FNZPUKJGIMYDFH-IAGOWNOFSA-N 401.513 2.737 30 40 HFEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@@H]3C23CC3)cc(Br)c1O 100058735 NHOSSFPJIXFCTK-DDIWDPFGSA-N 417.259 2.694 30 40 HFEB C=CCn1c(=O)c(C(=O)NCc2ccc(F)cc2)c(O)c2cc(OC)c(OC)cc21 100643353 UYISGEFKMGGHTK-UHFFFAOYSA-N 412.417 2.979 30 40 HFEB C#CCn1/c(=N/C(=O)c2cc(=O)c3ccccc3o2)sc2cc3c(cc21)OCCO3 101035377 VZIBKDAAZUOFIG-FCQUAONHSA-N 418.430 2.955 30 40 HFEB Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2[C@@H]2C[C@@H]3CC[C@@H]2C3)c1 101309755 KILWCWIZDXQLCF-RBCLOPEUSA-N 418.584 2.823 30 40 HFEB CCOC(=O)[C@H](Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)NC(=O)OC(C)(C)C 195930256 FUOLUSYAHDWBTE-KRWDZBQOSA-N 419.327 2.985 30 40 HFEB Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)N(CCC#N)c3ccccc3)ccc12 3294778 PEQMBLRJWFDTCW-UHFFFAOYSA-N 420.421 2.970 30 40 HFEB CCNc1ccc(C(=O)OCc2nc3ccccc3c(=O)n2CC#N)cc1[N+](=O)[O-] 6318933 OJFDYHKGFWPIQZ-UHFFFAOYSA-N 407.386 2.617 30 40 HFEB C[C@@H]1CCc2c(sc(NC(=O)CCN3C(=O)NC4(CCCC4)C3=O)c2C#N)C1 7718906 QRWPKRJICYKKCQ-GFCCVEGCSA-N 400.504 2.938 30 40 HFEB C=CCSc1nc(=O)c2c(n1C)N=C(O)C[C@@H]2c1cc(OC)c(O)c(OC)c1 9331586 IJLAMHIUBIIBNT-LLVKDONJSA-N 403.460 2.905 30 40 HFEB CCc1ccc(S(=O)(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)cc1 31584202 GXBXKNIQVPQUFV-UHFFFAOYSA-N 409.515 2.800 30 40 HFEB Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2)cc1 32502871 VPTJKEMTLDFUJT-SCQYRGFBSA-N 418.515 2.978 30 40 HFEB C#CCn1cc(CN2[C@H]3CC[C@H]2CC(O)(Cn2nc(C)ccc2=O)C3)c2ccccc21 100737774 KFINCWVPZJLDGF-SFTDATJTSA-N 416.525 2.698 30 40 HFEB COc1ccccc1-n1nc(C(=O)O)c(/C=C\c2ccc([N+](=O)[O-])cc2)c(C#N)c1=O 409199154 HGXUSPASUPHMDK-FLIBITNWSA-N 418.365 2.890 30 40 HFEB COc1cccc(N2/C(=N/C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 15894541 ODPOGYDJSRJLEH-CMQBPOAVSA-N 408.545 2.877 30 40 HFEB Cc1ccc([C@@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN(C)C)o1 102511404 HUSLRNFNMGXNPS-WENBPLFZSA-N 422.485 2.836 30 40 HFEB Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccccc1F 102747946 UWFMEBPRWKJLOA-GHNGSUTGSA-N 400.454 2.539 30 40 HFEB CCCCCCCC(=O)N[C@H](N[C@@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl 3106847 ADUZMCGYZNVDAN-YPMHNXCESA-N 407.791 2.936 30 40 HFEB N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl 6659671 YKYANFPRXLAOPT-ZOTSVIKBSA-N 404.300 2.508 30 40 HFEB CCN(CC)S(=O)(=O)c1cc(NC(=O)CNc2ccc(C#N)cc2)ccc1C 9221135 OTWSUTONYFGJHN-UHFFFAOYSA-N 400.504 2.948 30 40 HFEB C=CCn1c2cc(C)sc2c2cnn(CC(=O)Nc3c(C)nn(C)c3C)c(=O)c21 12156917 TYNUKRZUQDUWGB-UHFFFAOYSA-N 410.503 2.896 30 40 HFEB CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc[n+](C)c1 12408351 GYVKILVBSANRGK-FXAWDEMLSA-O 405.474 2.759 30 40 HFEB Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(F)cc1 13720106 JDPWXUFGDCBWOQ-GOSISDBHSA-N 400.454 2.696 30 40 HFEB O=C1C[C@@H](C(=O)Nc2ccc(Br)cc2)SC(N/N=C/c2ccco2)=N1 16975799 KEJJRFGSVKGJTH-VVSAQIQQSA-N 421.276 2.992 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccn2)cc1C 20227528 AIPXVRDDAXXTRD-HXUWFJFHSA-N 409.486 2.929 30 40 HFEB N#CCCNC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C[C@H]1CCCO1 24767917 HVFQXLMIQQYTTJ-CQSZACIVSA-N 410.503 2.727 30 40 HFEB CCOC(=O)C1=C(CSc2nc(C)cc(C(F)(F)F)c2C#N)NC(=O)N[C@H]1C 32719155 PLPQBMLZEKSNGF-VIFPVBQESA-N 414.409 2.891 30 40 HFEB CCCCOc1cccc(N2/C(=N\C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 101310453 RCLTVWNGVZGVGK-YTLYVFJMSA-N 408.545 2.877 30 40 HFEB CC(C)Oc1c(Br)cc(Br)cc1/C=N/Nc1nn[nH]n1 6762708 LAWQEFIYWNLBSQ-LHHJGKSTSA-N 404.066 2.958 30 40 HFEB Cc1nn(CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)c(=O)c(C#N)c1C 7104343 ZUGWQBXIAAVKOS-UHFFFAOYSA-N 419.407 2.990 30 40 HFEB C[C@@H](Sc1nnc(COc2ccc(F)cc2)n1N)C(=O)Nc1ccccc1C#N 8544720 IBYGJWSAQRLFIW-GFCCVEGCSA-N 412.450 2.701 30 40 HFEB C=CCNC(=O)Cc1csc(SCC(=O)Nc2cccc(NC(C)=O)c2)n1 8849961 OWYZJEAHHZDGSY-UHFFFAOYSA-N 404.517 2.677 30 40 HFEB CN(C)CCN1C(=O)C(O)=C(C(=O)c2cn(C)c3ccccc23)[C@@H]1c1ccncc1 13690869 IZDWESAYZKSVDQ-FQEVSTJZSA-N 404.470 2.713 30 40 HFEB CC(C)CNC(=O)C1CCN(CCC(=O)Nc2sc3c(c2C#N)CCC3)CC1 32909505 DGLMWAATUQPZOZ-UHFFFAOYSA-N 402.564 2.921 30 40 HFEB C=CCN(CC=C)C(=O)COc1cn(-c2ccc([N+](=O)[O-])cc2)nc1C(=O)OCC 32925497 SCYVAWGBCDLCRA-UHFFFAOYSA-N 414.418 2.537 30 40 HFEB CN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2CCCCCC2)CC1 34849298 SVSGUOIWZZJVOF-UHFFFAOYSA-N 409.512 2.653 30 40 HFEB C#CCN1CCC(C(=O)NC[C@H]2CCN(c3cccc(Br)c3)C2)CC1 65614493 YKQQNWPTNOLFLV-MRXNPFEDSA-N 404.352 2.737 30 40 HFEB Cc1cnn(CC/C(O)=N/S(=O)(=O)c2cc([N+](=O)[O-])ccc2Br)c1 78876001 UXWQQBNGERXQRU-UHFFFAOYSA-N 417.241 2.598 30 40 HFEB O=C(NCCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 97944405 NRAFXYRAMCXRGD-UHFFFAOYSA-N 407.126 2.834 30 40 HFEB C=CCn1/c(=N/C(=O)CCc2ccccc2)sc2cc(S(N)(=O)=O)ccc21 100874853 PXBFCLKXKQDEFN-VZCXRCSSSA-N 401.513 2.596 30 40 HFEB C=CCOc1ccc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC 408565305 JLFHIBPJUGTFJG-ZAOYMGCJSA-N 409.442 2.782 30 40 HFEB O=C(O)c1ccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1 408744418 ZMRPQUAQZDOSRG-UMXKZIAQSA-N 401.831 2.805 30 40 HFEB CC1=CC(=O)C2=C(C)C[C@H](OS(=O)(=O)c3ccccc3)[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@H]12 18283400 JNNHWIKHVVSJOP-QYCJATHMSA-N 402.468 2.804 30 40 HFEB biogenic CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)C1CCN(c2ccc(C#N)cn2)CC1 39538823 FVBUVGXTJTZTEQ-UHFFFAOYSA-N 421.501 2.665 30 40 HFEB CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1 101104058 QSVLWDMYTHXSGI-BREGNPSQSA-N 417.350 2.707 30 40 HFEB CCCCCCC[C@@H](O)CCC(=O)O[C@H](C)C(=O)N1CCN(c2ncccn2)CC1 101456502 IAZAHDGMBPUUQP-RTBURBONSA-N 420.554 2.559 30 40 HFEB Cc1nsc(N2CCC(OCC#CCN3CCN(c4ccccc4)CC3)CC2)n1 1889136215 HHSAWSRBQKRDJG-UHFFFAOYSA-N 411.575 2.658 30 40 HFEB C[C@]12CCC[C@@]3(C)O[C@@]13C[C@@H]1[C@@H](CN3CCN(c4ccccn4)CC3)C(=O)O[C@@H]1C2 4081213 OYYYZYOJEOADLX-UZYDVJNXSA-N 411.546 2.873 30 40 HFEB biogenic Cc1csc([C@H](C#N)C(=O)COC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)n1 7183055 QWARFQQXXCBCLB-CQSZACIVSA-N 414.443 2.993 30 40 HFEB COC(=O)C(C(=O)CSc1nnnn1-c1ccc(C)cc1)=C1Nc2ccccc2N1 8824704 MJBIESOTEHZAIU-UHFFFAOYSA-N 422.470 2.554 30 40 HFEB CC(=O)Nc1ccc(SCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1 12855774 ACYHUJARZXUDPL-UHFFFAOYSA-N 408.527 2.953 30 40 HFEB N#Cc1ncn(-c2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)n1 14272269 ZZXMJRDCKPVMJB-UHFFFAOYSA-N 409.500 2.704 30 40 HFEB C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccc(C(N)=O)cc1 32611896 MRUAQXXAJRPIFK-UHFFFAOYSA-N 423.498 2.969 30 40 HFEB COCCCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@H]1c1ccc(O)c(OC)c1 102701356 IYYZFISFJRABOH-GROYHEBESA-N 403.456 2.921 30 40 HFEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(O)ccc1[N+](=O)[O-] 409307640 VTXFHIJOYALRTI-UHFFFAOYSA-N 403.192 2.963 30 40 HFEB COc1ccc(S(=O)(=O)N2CCC[C@H](COc3cc(C#N)ccn3)C2)cc1C 1775969701 GYUCHBZUAHJNNJ-KRWDZBQOSA-N 401.488 2.750 30 40 HFEB COc1cc(NC(=O)N2CC[C@H]3CN(c4ccc(C#N)cn4)C[C@H]32)cc(OC)c1OC 1889202452 GYKFDYOPPYOMAS-DOTOQJQBSA-N 423.473 2.722 30 40 HFEB O=C1C(=O)C(Br)(Br)C(Br)=C1Br 1618058 RSKJTAAOMZSDTP-UHFFFAOYSA-N 411.669 2.626 30 40 HFEB C[C@@]12C(=O)N(/N=C/c3ccc([N+](=O)[O-])cc3)CC(=O)N1CCc1c2[nH]c2ccccc12 1876384 CUYWLCMLWUZTQP-YVABFXQFSA-N 417.425 2.552 30 40 HFEB biogenic COc1cc2ncn(CCCC(=O)OCc3ccccc3C#N)c(=O)c2cc1OC 12708537 LAKVNPAGBYLMDV-UHFFFAOYSA-N 407.426 2.809 30 40 HFEB C=CCN(C(=O)Cn1ccn(-c2ccccc2OCC)c(=O)c1=O)c1ccccc1 67256591 UDTZLWOEVNAHBU-UHFFFAOYSA-N 405.454 2.617 30 40 HFEB C=CCN1CCN(C(=O)[C@H]2C[C@H]3CC[C@@]2(C)C[C@]32NC(=O)c3ccccc3N2)CC1 100116222 LAXKSVRVXZCHRL-DQHAIFDPSA-N 408.546 2.695 30 40 HFEB N#Cc1ccc(N=C[C@H]2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 408534049 KYCRERFYQLKJHI-HNNXBMFYSA-N 411.215 2.922 30 40 HFEB CC(C)(c1c(C#N)cnn1S(=O)(=O)c1ccc(Cl)cc1Cl)n1cncn1 1391418 YJUYTZZGKRXBBC-UHFFFAOYSA-N 411.274 2.673 30 40 HFEB CC(C)[C@](C)(C#N)NC(=O)CN1C(=O)N[C@](C)(c2cccc(C(F)(F)F)c2)C1=O 42178588 SUDHWXWGBHEYQJ-ZWKOTPCHSA-N 410.396 2.527 30 40 HFEB C=CCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1Cl 408637284 ZMZIBEMKLAZLCX-UHFFFAOYSA-N 410.879 2.830 30 40 HFEB C/C(=N\Nc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1)c1ccc(F)cc1 408725430 GGFSNSPDBGDDDJ-JFLMPSFJSA-N 407.453 2.849 30 40 HFEB CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 5270481 MGUGJAZVTNILAM-SDJGWGIBSA-N 406.451 2.963 30 40 HFEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C(F)(F)F)cc1)C1CC1 5321809 ZGFSRPCAKAXAFU-DEVJVQBNSA-N 404.435 2.717 30 40 HFEB C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1)c1ccccc1 8809350 WQPDCWYNYBKEMZ-DHRITJCHSA-N 422.876 2.961 30 40 HFEB CCOc1cc(C#N)ccc1OCC(=O)N1CCC(NC(=O)c2ccccc2)CC1 10783120 HLOOXEKQZMCTQC-UHFFFAOYSA-N 407.470 2.757 30 40 HFEB C/C=C/C1=CC2=C(CO1)C(=O)[C@@](C)(O)[C@@H](OC(=O)c1c(C)cc(OC)cc1O)C2 31168746 VNQRSFQBEKLVHZ-IHMXKHASSA-N 400.427 2.745 30 40 HFEB biogenic,in-vitro C[C@H](C(=O)NCC(F)(F)F)N(c1ccccc1)S(=O)(=O)c1ccc(C#N)cc1 49580991 CYBPZPUAEYIVJE-CYBMUJFWSA-N 411.405 2.821 30 40 HFEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 101310906 ZEGLBVUTUCPPLZ-GFGLJSBJSA-N 404.488 2.670 30 40 HFEB COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1cccnc1 102744685 KWYVNEPOPDFALO-LFVOPCPISA-N 413.449 2.603 30 40 HFEB C#CCOc1c(Cl)cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OC 409144893 POADNNIRQJGKKT-INIZCTEOSA-N 417.845 2.825 30 40 HFEB COC(=O)COc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Cl 409346255 LVFLEYOHUFKFLL-UHFFFAOYSA-N 422.224 2.843 30 40 HFEB CCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(OC)cc1)C1=C(N2)c2ccccc2C1=O 3646448 FDMANUQWWUUQOG-INIZCTEOSA-N 401.422 2.730 30 40 HFEB CN(C)S(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(N3CCOCC3)cc2)cc1 5155936 JZZUJGLOXFSBOL-LFYBBSHMSA-N 400.500 2.670 30 40 HFEB CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)c2ccc(-c4cccc(C#N)c4)c(=O)n2C3)CC1 5413670 WWNFOAMZCHTPLA-PZJWPPBQSA-N 416.525 2.817 30 40 HFEB biogenic,in-vitro COc1ccc2[nH]c3c(=O)n(/N=C/c4ccc(OC)c(OC)c4OC)c(O)nc3c2c1 17056897 HJQIKYLHIKQLCA-LSHDLFTRSA-N 424.413 2.500 30 40 HFEB COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)c1 20029368 UMQAODJLBOZHLS-OAQYLSRUSA-N 422.481 2.606 30 40 HFEB Cc1ccc(S(=O)(=O)N2CCC[C@H]2/C(O)=N/c2cccc(-c3nnn[nH]3)c2)cc1 38599652 NBIUXBZVHIOMHG-KRWDZBQOSA-N 412.475 2.616 30 40 HFEB COc1ccc(/C=N\OCc2nc3c4c(C)c(C)n(CCCO)c4ncn3n2)cc1 95101282 JPDVOSMHQRQVOG-KSEXSDGBSA-N 408.462 2.638 30 40 HFEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@H]1C[C@H]2CC[C@H]1C2 245318917 XLRMKQDJFIIIPJ-RQGUTCNNSA-N 422.547 2.654 30 40 HFEB N#Cc1ccc(NC(=O)COC(=O)c2ccccc2I)cc1 6461573 CEEFFHUORAESLG-UHFFFAOYSA-N 406.179 2.958 30 40 HFEB CC(=O)/C(=C\c1ccc(/C=C(\C(C)=O)C(=O)CCN(C)C)cc1)C(=O)CCN(C)C 104233168 SCYAPUUTFKHZBE-YHARCJFQSA-N 412.530 2.673 30 40 HFEB Cn1c(SCC(=O)Nc2c(C#N)cnn2-c2ccccc2)nnc1-c1ccncc1 1036095 WAPRFIRORBRYEY-UHFFFAOYSA-N 416.470 2.665 30 40 HFEB Cc1cccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 101312450 YQSNXQQWPQRUGG-LNQCCUSDSA-N 418.515 2.978 30 40 HFEB CCCOC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2 13147147 IQYULQKFPGFJBJ-UHFFFAOYSA-N 405.520 2.686 30 40 HFEB COc1ccc(Cl)cc1N1/C(=N/C(=O)C(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 5246439 NRDMTUIVLKIOAZ-WWLIHPJQSA-N 402.925 2.606 30 40 HFEB CC(C)c1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 15894417 BBGUOQWKORCLHO-GIOZPEMRSA-N 408.545 2.590 30 40 HFEB Cc1c2c(cc3c1O/C(=C\c1ccccc1)C3=O)CN([C@@H]1CCS(=O)(=O)C1)CO2 95916633 LLEKYKZQSYSWRR-CNQPKBAFSA-N 411.479 2.950 30 40 HFEB CC1(C)CC(=O)C2=C(C1)O[C@]1(C)[C@H]([N+](=O)[O-])CS(=O)(=O)[C@@H]1[C@@H]2c1ccccc1 16577935 SOSIPSNVMAZTPY-QQTQMKHKSA-N 405.472 2.645 30 40 HFEB COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]3C2=O)C42CC2)cc(Br)c1O 100058733 NHOSSFPJIXFCTK-VKYDNKBCSA-N 417.259 2.694 30 40 HFEB CCOc1cccc([C@@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)c1 3646247 BRVIGEOSMYUXLU-QGZVFWFLSA-N 415.449 2.648 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)cc1OC 5799830 PNBWMDBJYWHGSE-WOOAAIBNSA-N 414.458 2.670 30 40 HFEB C=CCc1cc(CN2C[C@H]3NC(=O)c4ccccc4C(=O)[C@@]3(C)C2)cc(OC)c1O 12366441 RTUBZNKJIAGMQZ-YKSBVNFPSA-N 406.482 2.946 30 40 HFEB COc1ccc(/C=C2\Oc3cc(OS(C)(=O)=O)ccc3C2=O)c(OC)c1OC 13778013 JHDDVEUOPOIIGY-SXGWCWSVSA-N 406.412 2.667 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)cc2)c(O)c1 20310208 ICZAYLRIWWFLGZ-HXUWFJFHSA-N 410.470 2.849 30 40 HFEB Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCC[C@H]1c1nnc2ccccn12 25078860 QLZLUANPGAXORH-SFHVURJKSA-N 414.473 2.557 30 40 HFEB C=CCn1c(=O)/c(=C\c2cccs2)s/c1=C(\C#N)c1nc2ccccc2n1C 33688432 HEPAWVKAHIRTQL-UPFAGWFWSA-N 404.520 2.595 30 40 HFEB C#CCn1/c(=N/C(=O)c2c[nH]c3ccccc23)sc2cc(S(C)(=O)=O)ccc21 100875954 AWJXIOXYIOTAGJ-XDOYNYLZSA-N 409.492 2.962 30 40 HFEB CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C2=Cc3ccccc3OC2)cc1 103298645 IWGRGCALAWQNKC-ATJXCDBQSA-N 411.483 2.914 30 40 HFEB CCOC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C 225083120 VVMYRFMYRXJILY-UHFFFAOYSA-N 417.443 2.728 30 40 HFEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1N=Cc1ccc(I)cc1 408918983 RKRBOBLXHUJDDL-OSLXHZNNSA-N 418.234 2.678 30 40 HFEB N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1 3350313 NKUPJGGJGYGYQE-UHFFFAOYSA-N 417.324 2.656 30 40 HFEB N#Cc1c(SCC(=O)NCC(=O)O)nc2c(c1C(F)(F)F)CCCCCC2 8382621 JPXGIFSISOWEFP-UHFFFAOYSA-N 401.410 2.924 30 40 HFEB C#CCOc1ccc(CN2CCC[C@H](Cn3nnc(-c4ccccn4)n3)C2)cc1OC 19550161 BYFBXYMKASNOLX-IBGZPJMESA-N 418.501 2.668 30 40 HFEB CC1=CC(=O)[C@H](C(=O)/C=C/c2cc(Br)c3c(c2)OCCCO3)C(=O)O1 102115180 WYYKZLNTILOQMK-CWDCEQMOSA-N 407.216 2.839 30 40 HFEB N#Cc1ccccc1OCC(=O)N1N=C(c2ccc(F)cc2)C[C@]1(O)C(F)(F)F 408562687 AFABXUMZPKAWEI-SFHVURJKSA-N 407.323 2.964 30 40 HFEB COc1ccc(CN2/C(=N/C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 5246515 PUTDCLIUUQUKDZ-MYLWSRITSA-N 422.572 2.873 30 40 HFEB Cc1c(Cl)cccc1NC(=O)CNC(=O)C1CCN(c2ccc(C#N)cn2)CC1 12736332 PEYDMQNAVMSDNG-UHFFFAOYSA-N 411.893 2.886 30 40 HFEB COc1cc(CCNC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)ccc1OC(F)F 12893858 ZKAQSCWQOQAXTG-UHFFFAOYSA-N 419.428 2.765 30 40 HFEB COc1ccccc1[C@H]1C(C(=O)c2sc(C)nc2C)=C(O)C(=O)N1CCN(C)C 17856885 VFYMZSXIMJZJDK-KRWDZBQOSA-N 415.515 2.908 30 40 HFEB C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)c3nc(-c4cccnc4)no3)cc2C1=O 32876050 AVPOGJBFTKFEGU-LBPRGKRZSA-N 404.382 2.832 30 40 HFEB COc1cccc([C@H]2CCCN2C(=O)CN(C)S(=O)(=O)c2ccccc2C#N)c1 40052421 NMVSXEMTFSUDTO-LJQANCHMSA-N 413.499 2.551 30 40 HFEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cccc(I)c1 105644736 NUUXZUUVOKDGJA-SWBGEZJRSA-N 406.223 2.822 30 40 HFEB CC[C@H](C(=O)Nc1ccc(CC#N)cc1)N(c1ccc(OC)cc1)S(C)(=O)=O 220644146 FSYYBZIKJUYSED-LJQANCHMSA-N 401.488 2.945 30 40 HFEB C=CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 224762201 KGUJHMKBTXSDEG-UHFFFAOYSA-N 406.416 2.528 30 40 HFEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OC(C)=O 409403239 HFPAZCGHZJGMRT-MGBSGCIJSA-N 402.834 2.805 30 40 HFEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H](C)O)cc1 5409058 YKIHWMYWEIXGIX-IFXJQAMLSA-N 409.438 2.741 30 40 HFEB C=CCn1/c(=N/C(=O)/C=C/c2cccs2)sc2cc(S(N)(=O)=O)ccc21 12378638 PJCRYSZRPVYZRG-HNOCDQNRSA-N 405.526 2.738 30 40 HFEB C[C@H]1CN(C(=O)C2CCN(C3=C(Cl)C(=O)c4ccccc4C3=O)CC2)C[C@@H](C)O1 13397438 GGYQACIOCFKYAF-OKILXGFUSA-N 416.905 2.864 30 40 HFEB C=CCn1c(S[C@H](C)c2nc(-c3ccco3)no2)nnc1[C@@H]1CCS(=O)(=O)C1 29740154 VTUGHLNAVBCHBA-VXGBXAGGSA-N 421.504 2.863 30 40 HFEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)cc1 3631453 MQDQNROVPAEDHA-OEPMTFCVSA-N 413.470 2.871 30 40 HFEB O=C(Cc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1 5245186 DELVCKXWRIXGFZ-NMQZXRHPSA-N 404.488 2.670 30 40 HFEB COc1ccccc1N1/C(=N/C(=O)Cc2cccs2)S[C@@H]2CS(=O)(=O)C[C@@H]21 9510490 WJRUEKJVQCQIQW-ZXFOJKPWSA-N 422.553 2.601 30 40 HFEB N#Cc1nccnc1N1CCC(CNC(=O)c2ccc(OC(F)(F)F)cc2)CC1 206604039 YRIWATRFKRRAMN-UHFFFAOYSA-N 405.380 2.893 30 40 HFEB CCOC(=O)[C@@](NC(=O)N(C)C)(Nc1sc(C)c(CC)c1C#N)C(F)(F)F 3671509 HHJJXGKDGJKDAG-HNNXBMFYSA-N 406.430 2.995 30 40 HFEB Cc1c(C#N)c(NC(=O)CSc2nnc(C3CC3)n2C)n(C[C@@H]2CCCO2)c1C 8129387 LCFNSEBIMHDFLD-HNNXBMFYSA-N 414.535 2.892 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)cc2)cc1C 17124164 YKHPSJFRMMKLPX-FQEVSTJZSA-N 410.470 2.849 30 40 HFEB biogenic CN(Cc1nc2ccccc2s1)C(=O)c1cccc(S(=O)(=O)NCCC#N)c1 32748124 PRZPCDLDGRLONF-UHFFFAOYSA-N 414.512 2.760 30 40 HFEB CS(=O)(=O)/N=C1\NC2=N[C@H](c3ccccc3)C[C@@H](c3ccccc3Cl)N2N1 95482910 DFSRGXMMWRQIPP-HOTGVXAUSA-N 403.895 2.608 30 40 HFEB N#C[C@]1(C(=O)O)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218177202 FPPLIQBDTOMUFB-RYRKJORJSA-N 405.815 2.603 30 40 HFEB COc1ccccc1N1/C(=N/C(=O)C2CCCCC2)S[C@@H]2CS(=O)(=O)C[C@H]21 5325225 PQBOUERFOZOMQM-DBROBJPSSA-N 408.545 2.877 30 40 HFEB COc1ccc(CCNC(=O)c2ccc3c4c(cccc24)C(=O)N(O)C3=O)cc1OC 12296297 VNTRMZYGWNJJDB-UHFFFAOYSA-N 420.421 2.815 30 40 HFEB biogenic Cc1c(C#N)c(NC(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)n(C2CCCC2)c1C 14070348 QBTKPYFYCVWVPJ-NRFANRHFSA-N 419.529 2.942 30 40 HFEB C=CCOc1ccc(C(=O)N2CCN(CC(=O)Nc3ccc(C)cc3)CC2)cc1OC 18133388 HYWCVKSLNOWKNH-UHFFFAOYSA-N 423.513 2.965 30 40 HFEB C=CCn1c(SCC(=O)N2CCOCC2)nnc1-c1cc2cccc(OC)c2o1 32579339 ZBECEPPOBZDAOK-UHFFFAOYSA-N 414.487 2.837 30 40 HFEB Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)Nc1ccc(CC#N)cc1 226053428 GJKUBQSNIZVVAR-UHFFFAOYSA-N 413.499 2.863 30 40 HFEB CCN1C(=O)/C(=C\C(=O)OC)S/C1=N\c1nc[nH]c1C(=O)Nc1ccc(C)cc1 4817989 WEBZVVHFVUAGHP-BMFGHHBSSA-N 413.459 2.610 30 40 HFEB CC1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1 4980359 UFLHDBCVXZGJMP-UHFFFAOYSA-N 410.495 2.988 30 40 HFEB COc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)S2)cc1 5156997 WCNYFPXASOSXAD-BTZNOAQDSA-N 400.435 2.785 30 40 HFEB COc1ccc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccc(OC)cc3)S2)cc1 6736424 RRYJIFTVDNHFQJ-KKJJZKEWSA-N 412.471 2.654 30 40 HFEB Cc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN2CCOCC2)cc1 6813229 LFJLQZIEFGTELZ-WOOAAIBNSA-N 412.511 2.810 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)cc1F 102734968 TXMAWPFDHYJIAR-WOOAAIBNSA-N 416.424 2.957 30 40 HFEB COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccs1 102736190 CVDHSAAYWRHLBA-HVESIFNPSA-N 404.463 2.879 30 40 HFEB CNc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1c(C#N)c(OC)c(OC)c(OC)c1-2 4974826 ISDIIGROWQSLBV-QGZVFWFLSA-N 423.469 2.776 30 40 HFEB COC(=O)c1sc(NC(=S)NC(=O)c2ccc(OC)cc2OC)c(C#N)c1C 57316003 PDBULKVZKWZJKX-UHFFFAOYSA-N 419.484 2.859 30 40 HFEB COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccncc1 102744784 UMVFDIDAMULJIU-GHNGSUTGSA-N 415.877 2.727 30 40 HFEB N#Cc1c(CCCNC(=O)c2ccc3c(c2)C[C@@H](c2ccccc2)OC3=O)n[nH]c1N 12539833 FPUFKEFHGXQBFZ-FQEVSTJZSA-N 415.453 2.680 30 40 HFEB C=C(C)COc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(=O)[nH]n2)cc1OC 36360726 ZOEMPTOOHWCTBM-OAHLLOKOSA-N 421.457 2.702 30 40 HFEB O=C(CCc1nc2ccccc2o1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 12780481 CNYHUVPXLYRQPH-UHFFFAOYSA-N 412.471 2.870 30 40 HFEB CCOC(=O)c1c(C)[nH]c(/C(C)=N/NS(=O)(=O)c2ccc(OCC)cc2)c1C 6083051 XDKMYLMFHZEEJM-KGENOOAVSA-N 407.492 2.909 30 40 HFEB C=CCN1C(=O)c2ccc(C(=O)N(C)Cc3ccc(N4CCOCC4)cc3)cc2C1=O 16134726 VDNGYJWFYHQFAV-UHFFFAOYSA-N 419.481 2.577 30 40 HFEB C#CCOc1ccc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1 408565191 ITXYCNLRAXEHEN-GNXKAVGDSA-N 403.438 2.753 30 40 HFEB O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)/C(=N\c2nc3ccccc3s2)C1 12360440 WVHHDPGQZGEEGP-CYVLTUHYSA-N 416.440 2.924 30 40 HFEB COc1ccc(Cc2nnc(N/N=C/c3ccc(N(C)C)cc3)nc2O)cc1OC 18213141 ISHRDMBEQOQSON-LPYMAVHISA-N 408.462 2.697 30 40 HFEB CC1(C)CCC[C@](C)(C#CCN2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)O1 20624973 CESRXTHVAMEENM-ZJSXRUAMSA-N 412.530 2.712 30 40 HFEB CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1OC 32634510 OSQBKDSUXJBCCL-PXXXZTOQSA-N 416.952 2.996 30 40 HFEB COc1cc(/N=C(\O)COc2coc(CN3CCSCC3)cc2=O)cc(OC)c1 44891032 CKRWSNIRBBIPSI-UHFFFAOYSA-N 420.487 2.873 30 40 HFEB C[C@@H]1CCCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)C1 71157029 UQDXQRNQSKJRLA-OAHLLOKOSA-N 410.495 2.988 30 40 HFEB O=C(/C=C/c1ccc2c(c1)OCO2)c1c(O)[nH]c(=O)n(CCC2=CCCCC2)c1=O 101257987 NZOOJAPHTOMJPQ-SOFGYWHQSA-N 410.426 2.758 30 40 HFEB N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl 101308776 SIAWFUYXQJVGAG-CGXJIKNUSA-N 404.300 2.508 30 40 HFEB C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@@H]1c1ccc(CC)cc1 102002750 GEMBFCQMJVVCKL-UGTOYMOASA-N 400.471 2.747 30 40 HFEB C[C@H](NC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCOCC1)c1ccccc1 2377791 HDRHTEBEVKCKSD-WMZOPIPTSA-N 401.470 2.951 30 40 HFEB COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H](C)O)c(OC)c1 8557142 PGLLYFSHOQHGQP-VBKZILBWSA-N 411.454 2.971 30 40 HFEB COc1cccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2C)c1 13423890 FQQOHIAVKAHSBS-BLRPHQBRSA-N 413.455 2.984 30 40 HFEB Cc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2C)cc1 96306593 MSEALOGQHFZNMD-ZMOGYAJESA-N 416.485 2.545 30 40 HFEB O=C(Cc1cccs1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 102679473 PKQDXLWKYOLEAN-RGEMVIMISA-N 406.554 2.588 30 40 HFEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccco2)c1 102861330 YVOADNUKMPHQEQ-LFVOPCPISA-N 407.426 2.997 30 40 HFEB Cc1cnc(N2CCC(OCC#CCN3CCN(c4ccccc4)CC3)CC2)nc1 1889136234 WXBFBTHUTFSUCD-UHFFFAOYSA-N 405.546 2.596 30 40 HFEB COc1ccc(/C=N/NC2=NC(=O)C[C@H](C(=O)Nc3ccc(OC)cc3)S2)cc1 3285895 LTQKXOUWEMTIOK-KKJJZKEWSA-N 412.471 2.654 30 40 HFEB CCCCOc1cccc(N2/C(=N/C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 9419727 RCLTVWNGVZGVGK-CMQBPOAVSA-N 408.545 2.877 30 40 HFEB Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccccc1)n2Cc1ccccc1Cl 10103115 ZRAWOQQVEOELQR-SSDVNMTOSA-N 408.849 2.571 30 40 HFEB Cc1ccc(C)c(Cn2c(N/N=C/c3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)c1 12558769 QTCWEXGOZIROJJ-FSJBWODESA-N 402.458 2.534 30 40 HFEB N#CCCNS(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccc[nH]3)cs2)c1 12859202 SSKMPWOGCMSRHY-UHFFFAOYSA-N 401.473 2.582 30 40 HFEB CC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 15188241 LMBUQKHBDJVUQX-YWFITGJYSA-N 423.563 2.952 30 40 HFEB C=CCN1CCN([C@@H](c2ccccc2OC)c2nnnn2Cc2ccccc2)CC1 19569134 CMVJEIUGBJMYPD-QFIPXVFZSA-N 404.518 2.623 30 40 HFEB N#CCCN(CCN1CCOCC1)c1cc(C(F)(F)F)nc(-c2ccncc2)n1 84615183 UZGOTXPOLORAOA-UHFFFAOYSA-N 406.412 2.610 30 40 HFEB CCS(=O)(=O)c1ccc2c(c1)N/C(=C\C(=O)c1ccc(OC)c(OC)c1)C(=O)O2 102901744 XBDISTQMBUFAMD-PTNGSMBKSA-N 417.439 2.595 30 40 HFEB C#CCOc1ccc([C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OCC 408563266 AELALOBJGVOMMN-KHODDQBWSA-N 421.453 2.666 30 40 HFEB CC(C)N1CCN(CC#CCOC2CCN(c3nc4ccccc4n3C)CC2)CC1 1889128305 GRHMGHANBZMPEN-UHFFFAOYSA-N 409.578 2.588 30 40 HFEB COc1cc2c(C#N)c(N3CCN(C/C=C/c4ccccc4)CC3)nc(N)c2c(N)n1 3349182 RTUGZTVJZBKKNY-VMPITWQZSA-N 415.501 2.510 30 40 HFEB O=C(Cc1cccs1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 5240710 PKQDXLWKYOLEAN-CSIMIJJJSA-N 406.554 2.588 30 40 HFEB COc1ccccc1-n1c(N)c(C#N)c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3nc21 8997146 WYTZKEPPSSONMH-UHFFFAOYSA-N 405.330 2.853 30 40 HFEB Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2)c1 32502864 IWGGUBGFJPVOSC-SCQYRGFBSA-N 418.515 2.978 30 40 HFEB CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1cccs1 100973124 TXHFPDZOEJFLRH-RDCVWBNRSA-N 423.541 2.786 30 40 HFEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 101306604 PKBFLIZPVDIMDM-SCQYRGFBSA-N 418.515 2.665 30 40 HFEB CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)c(Cl)c1 101316236 CKFATUHNVYJSLR-GCLSFWCWSA-N 402.925 2.750 30 40 HFEB COc1cc(/C=N/n2c(C)nc3ccccc3c2=O)ccc1OCC(=O)OC(C)C 408602418 NKCZYCINSOXPLF-FSJBWODESA-N 409.442 2.926 30 40 HFEB C[C@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)ON1C(=O)CCC1=O 2124230 JVSLXAVFKBXCOR-ZDUSSCGKSA-N 407.378 2.835 30 40 HFEB biogenic N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl 6658813 KBOAHYCHBAZFKG-GERDJBSHSA-N 404.300 2.508 30 40 HFEB N#CCOc1ccc(C2=NO[C@H]3[C@H]4C[C@@H]([C@@H]23)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]42)cc1 13684888 OBVYLNOOHNFOAS-HVSHRVNHSA-N 413.433 2.764 30 40 HFEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21OCO[C@]12COCO2 22060312 VVVBIGJTQWJCHV-VHACHFHNSA-N 404.503 2.933 30 40 HFEB in-vitro C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(N(C)S(C)(=O)=O)c1 222453551 XIQRCRAIGCGVMW-UHFFFAOYSA-N 401.488 2.559 30 40 HFEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 409128531 FIVNCZVAJUTPGP-UHFFFAOYSA-N 415.515 2.624 30 40 HFEB N#Cc1cc2c(nc1N1CCC(COc3cc4c(nn3)CCCC4)CC1)CCOC2 1565522914 VVMVZLXVAABOME-UHFFFAOYSA-N 405.502 2.990 30 40 HFEB COC(=O)c1sccc1N1C(=O)C(Nc2ccc(C)cc2)=C([n+]2ccccc2)C1=O 2388183 FWSSMHJWWHCDKM-UHFFFAOYSA-O 420.470 2.985 30 40 HFEB CCN(CC)c1ccc(N2/C(=N/C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1 5242055 WSPKUMYEODQIFK-ZEYQEJGOSA-N 421.588 2.853 30 40 HFEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@@H]1c1ccc(OC)cc1 6785349 MZZWGJRKXAALGO-NHFXJNLRSA-N 409.486 2.854 30 40 HFEB C[C@H](OC(=O)c1ccc2c(c1)NC(=O)[C@@H]1CCCN21)C(=O)Nc1cccc(C#N)c1 7024140 ZHZNGEBGIATJEO-DJJJIMSYSA-N 404.426 2.663 30 40 HFEB Cc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)o1 102878756 LKRLXCLBXUQUEA-YDJIHCHBSA-N 410.470 2.732 30 40 HFEB N#Cc1nccnc1N1CCC(CNC(=O)c2cc(Br)cs2)CC1 206604512 NAFKEOWZJXTJLN-UHFFFAOYSA-N 406.309 2.819 30 40 HFEB C=CCN1C(=O)C[C@@H](c2ccccc2)C12CCN(C(=O)c1cccc(=O)n1C)CC2 585113188 IIRUZPYNVJHSAM-IBGZPJMESA-N 405.498 2.562 30 40 HFEB Cc1ccc(S(=O)(=O)n2c(C)c(B3OC(C)(C)C(C)(C)O3)c3cncnc32)cc1 613822606 XVNHRULECTVBLX-UHFFFAOYSA-N 413.308 2.584 30 40 HFEB Cc1nnc(N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)c2ccccc12 1889133917 VQUTZTOAABJSAR-UHFFFAOYSA-N 421.589 2.953 30 40 HFEB COC(=O)c1c(/N=C/c2cc([N+](=O)[O-])cc(OC)c2O)sc2c1CCN(C)C2 2309004 GWSVIZDMZUENNI-UFWORHAWSA-N 405.432 2.896 30 40 HFEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(O)cc1 4765533 VCBASRSLEQYOGP-LLSQANQASA-N 413.470 2.957 30 40 HFEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F)C1CC1 5246413 QHJFOVKUSNHYDR-DEVJVQBNSA-N 404.435 2.717 30 40 HFEB Cc1cccc(/N=C(/N)SCc2cccc(S(=O)(=O)N3CCOCC3)c2)c1 7666498 SRDBTMPXWUKUPN-UHFFFAOYSA-N 405.545 2.896 30 40 HFEB COc1ccccc1CCC(=O)NC1(C#Cc2cncc(C(N)=O)c2)CCCCC1 12224475 VGQYSLQLEHJAJJ-UHFFFAOYSA-N 405.498 2.993 30 40 HFEB CCOc1cc(/C=N\N2CCN(/N=C/c3ccc(O)c(OCC)c3)CC2)ccc1O 17422731 JYQDERZCRVJOIC-REPVBDINSA-N 412.490 2.881 30 40 HFEB CCc1ccccc1NC(=O)CN1CCN([C@@H](C)C(=O)Nc2ccc(C#N)cc2)CC1 22793254 PSIQYGHGOIELRC-SFHVURJKSA-N 419.529 2.704 30 40 HFEB CCCCOc1cccc(N2/C(=N\C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 101310458 RCLTVWNGVZGVGK-NNGLLJABSA-N 408.545 2.877 30 40 HFEB CC1=CC(=O)C2=C(C)C[C@H](OS(=O)(=O)c3ccccc3)[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12 4027247 JNNHWIKHVVSJOP-KSYRLKCISA-N 402.468 2.804 30 40 HFEB biogenic N#Cc1ccc(NC(=O)COC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)cc1 5971031 SCASGZZKEUIJBE-UHFFFAOYSA-N 406.442 2.984 30 40 HFEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccn2)cc1 6160435 AHCYMZFLFWYPFR-YDJIHCHBSA-N 407.470 2.630 30 40 HFEB O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F)c1ccccc1 32634777 AEXCZVSWPDVSJB-SPVSLQEXSA-N 408.451 2.880 30 40 HFEB CCCCCCCCn1c(N/N=C\c2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C 101461064 AGNNAMZMWAOZJK-HMAPJEAMSA-N 412.494 2.935 30 40 HFEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cn(C)c3ccccc23)[C@@H]1c1ccncc1 102745879 IYUXFGODIGGTSR-MRJHHRETSA-N 418.497 2.947 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)cc2)c(C)c1 102879456 HSKAPDMUQMUELG-NHFXJNLRSA-N 410.470 2.693 30 40 HFEB N#Cc1cc2c(nc1N1CCN(c3cc(C(F)F)nc(C4CC4)n3)CC1)CCOC2 1888876073 WPDWTRDHZTYCME-UHFFFAOYSA-N 412.444 2.958 30 40 HFEB CNc1nc(N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)nc(Nc2ccccc2)n1 4044942 JOEYRLMLMNWHKE-AWQFTUOYSA-N 408.378 2.740 30 40 HFEB CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)Nc1ccc(C#N)cc1 5538614 RMHPSRIDUHTJEV-UHFFFAOYSA-N 412.519 2.803 30 40 HFEB Cc1csc([C@@H](C#N)C(=O)COC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)n1 7183050 QWARFQQXXCBCLB-AWEZNQCLSA-N 414.443 2.993 30 40 HFEB O=C(N[C@H]1CSC/C1=N\Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1 13476099 RLMVOTJQFIMDFA-QOBDKFOYSA-N 401.404 2.816 30 40 HFEB C(#Cc1ccc(C#CC[N+]2(Cc3ccccc3)CCOCC2)cc1)CN1CCOCC1 20647320 VGFTXEZQYLSJOL-UHFFFAOYSA-N 415.557 2.769 30 40 HFEB C=C(C)CN(CC)C(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1CCC 23044180 OLZLZZNITXFKMZ-UHFFFAOYSA-N 410.565 2.610 30 40 HFEB COc1cc(/C=N/NC(N)=S)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 58823385 DIFWJYKNUNTQSF-DJKKODMXSA-N 413.908 2.592 30 40 HFEB C#CCOc1cc(Br)c(/C=C2/NC(=O)N(CC=C)C2=O)cc1OCC 409146873 UGRBNELHBNMGRP-NTEUORMPSA-N 405.248 2.939 30 40 HFEB COc1ccc(-n2nc(C(=O)O)c(/C=C\c3ccc([N+](=O)[O-])cc3)c(C#N)c2=O)cc1 409202086 ZIBBMOGIMAIVBZ-WCIBSUBMSA-N 418.365 2.890 30 40 HFEB CC(C)N1C(=O)c2ccccc2N2C(=O)CC[C@@]21C(=O)OCc1ccccc1C#N 7566695 KBBVLCYEXHYRIP-QHCPKHFHSA-N 403.438 2.989 30 40 HFEB O=C(O)c1ccccc1/C=N/Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-] 12562097 ZSAHPHIEDWUTDS-XDHOZWIPSA-N 418.431 2.524 30 40 HFEB Cc1c(C#N)c(NC(=O)Cn2nnc(-c3ccc(F)cc3)n2)n(C[C@H]2CCCO2)c1C 13121344 KHBIYAPBJMZZAN-QGZVFWFLSA-N 423.452 2.587 30 40 HFEB CCOc1ccc(S(=O)(=O)NCC2CCN(c3ncccc3C#N)CC2)cc1F 70922533 KBPFEYUWPUSMSD-UHFFFAOYSA-N 418.494 2.686 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cc1C 103912985 AIBXOZWYBQIFDY-YDJIHCHBSA-N 409.486 2.772 30 40 HFEB N#Cc1ccc(S(=O)(=O)N2CCN(Cc3ncc(-c4ccccc4)o3)CC2)cc1 12903476 GOPSGKIKFCQNCR-UHFFFAOYSA-N 408.483 2.720 30 40 HFEB Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)cc1 20233687 LSTIIJOVIUSZSK-NRFANRHFSA-N 422.481 2.906 30 40 HFEB CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(O)c1 20561660 QAMQWUITDSRAEF-OYYNGEPBSA-N 413.470 2.958 30 40 HFEB C#CCOc1cc([C@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(O)nn2)ccc1OC 31819135 LFBFWVFUAGLYJZ-CQSZACIVSA-N 405.414 2.821 30 40 HFEB COC(=O)COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1Br 33683160 NVEFMWLVVPOBJK-WSVATBPTSA-N 409.196 2.750 30 40 HFEB N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)[C@H]2CC(=O)N(c3ccccc3)C2)CC1 40079807 KRMOPDFDONNLAJ-GHTZIAJQSA-N 406.461 2.588 30 40 HFEB CC1(C)CC(NC(=O)[C@]23CC[C@@](C)(c4nc(C#N)c(C#N)nc42)C3(C)C)CC(C)(C)N1 100932201 IFRPVIJQDXFDJC-ZEQRLZLVSA-N 420.561 2.974 30 40 HFEB COc1ccccc1N1/C(=N\C(=O)Cc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101306799 KHDJTHZFDMWGCW-QNVBTPIISA-N 416.524 2.539 30 40 HFEB O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 102681667 OORZPDPTZVSTES-QSDHIIRHSA-N 414.552 2.569 30 40 HFEB C=CCn1c(=O)c2c(nc(Br)n2Cc2ccccc2Cl)n(C)c1=O 1107788 GJAGHPBEPHYTHR-UHFFFAOYSA-N 409.671 2.547 30 40 HFEB Cc1ccc(O)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)c1 20310486 GIODAHCDTGSVCZ-NRFANRHFSA-N 422.481 2.611 30 40 HFEB COCc1cc(C)nc(N/N=C\c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1C#N 32109579 PSVAVOGDSQBFHD-UUYOSTAYSA-N 410.434 2.599 30 40 HFEB Cc1ccccc1Nc1nc(N)nc(CN2CCN(Cc3ccc(C#N)cc3)CC2)n1 32665110 AFZBWVFFZMRNNJ-UHFFFAOYSA-N 414.517 2.695 30 40 HFEB COc1ccc(-c2nc(SCC(=O)Nc3ccnn3C(C)C)[nH]c(=O)c2C#N)cc1 32789167 PYWPMGCCJWLQJC-UHFFFAOYSA-N 424.486 2.825 30 40 HFEB N#Cc1ccnc(N2CCN(CCC(=O)Nc3ccc(Br)cc3)CC2)c1 47860076 SJOKSXLHLJAIFO-UHFFFAOYSA-N 414.307 2.867 30 40 HFEB COc1ccccc1/C=N\OCc1nc2c3c(C)c(C)n(CCN(C)C)c3ncn2n1 59727735 UCRCATVVWUXYIK-MSXFZWOLSA-N 421.505 2.817 30 40 HFEB C(CO[C@@H]1C[C@H]2C[C@H]1[C@H]1C[C@H]3O[C@@H]3[C@H]21)OCCO[C@@H]1C[C@@H]2C[C@@H]1[C@H]1C[C@H]3O[C@@H]3[C@H]21 100469048 ZROAIKXZQNYQCC-FRUUKNHASA-N 402.531 2.660 30 40 HFEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@@H]1c1ccncc1 102927641 PKPLZXGPCGNMJO-HVESIFNPSA-N 414.531 2.918 30 40 HFEB C=CCn1c(SCC(=O)NC(N)=O)nc2sc(-c3ccccc3)cc2c1=O 1896208 LSYTZGSOGDVKSB-UHFFFAOYSA-N 400.485 2.598 30 40 HFEB C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(C(N)=O)cc1 2208716 JYRODEGTFLQWDV-UHFFFAOYSA-N 413.528 2.946 30 40 HFEB CC(C)(C)C1CCC(=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)CC1 6298136 DLSWYGYAHJJTST-UHFFFAOYSA-N 417.558 2.549 30 40 HFEB C=C(C)Cn1c(=O)c2c(nc3n2CC(C)=NN3Cc2ccc(Cl)cc2)n(C)c1=O 8724554 HEBPINFRUZNFRJ-UHFFFAOYSA-N 412.881 2.522 30 40 HFEB O=C1Nc2ccccc2/C1=N/N=C1\NC(=O)[C@@H](CC(=O)c2ccc(Cl)cc2)S1 16739614 BDDFWPWJKQVKLW-OAHLLOKOSA-N 412.858 2.857 30 40 HFEB CN(C)/C=N/C(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1 17995684 HJBPBLPAKJCYOE-YBFXNURJSA-N 409.851 2.952 30 40 HFEB CCN(Cc1ccc(Br)s1)C(=O)Cn1nc(C)c(C)c(C#N)c1=O 22017543 ZQLBRLQQYGBRMJ-UHFFFAOYSA-N 409.309 2.605 30 40 HFEB CN(C(=O)c1ccc(-n2cccn2)c(C#Cc2ccccc2)c1)[C@H]1CCS(=O)(=O)C1 72343164 YWJCWLQKBKJDHX-NRFANRHFSA-N 419.506 2.531 30 40 HFEB C=C(C)CN1C(=O)[C@]2(N[C@@H](C)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccccc21 100162583 GZGMLSAYZDFQMJ-KAMWDBRHSA-N 415.493 2.598 30 40 HFEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 101316900 SKZOQSCKAPYVMB-VHSQPYSWSA-N 412.842 2.980 30 40 HFEB COCCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@H]1c1ccc(OC)c(OC)c1 102702970 UDOAAQRGEDVPDH-GROYHEBESA-N 403.456 2.833 30 40 HFEB CCN1CCN(CC#CCOC2CCN(c3ncccc3C(F)(F)F)CC2)CC1 1889108761 DEGGWSBJRLDDPR-UHFFFAOYSA-N 410.484 2.727 30 40 HFEB CCOC(=O)NN1CC(=O)C(c2nc(-c3ccc(Br)cc3)cs2)=C1N 3200184 ARSJQOAECZHRJS-UHFFFAOYSA-N 423.292 2.746 30 40 HFEB O=C(COc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1 9449112 GISAZCXDKSHNHE-NMQZXRHPSA-N 420.487 2.506 30 40 HFEB C=CCn1c(N2CCC(C(=O)NCCCN3CCCC3=O)CC2)nc2ccccc21 12116486 UNDOSSBEZZWGKM-UHFFFAOYSA-N 409.534 2.567 30 40 HFEB C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1OC 16691695 XSDJIHLOFGBUKG-AQTBWJFISA-N 420.421 2.772 30 40 HFEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccn2)cc1 20230412 POWJYSRKYRLDSU-HXUWFJFHSA-N 407.470 2.786 30 40 HFEB C=CCn1c(COc2ccccc2F)nnc1S[C@@H](C)C(=O)NC[C@H]1CCCO1 32946268 BVWRCAWXDOFYEH-LSDHHAIUSA-N 420.510 2.958 30 40 HFEB C=CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1cc(OC)cc(OC)c1 67870647 UPPWMFKQOZDTOT-JENIJYKNSA-N 418.607 2.818 30 40 HFEB biogenic,in-vitro CC(C)c1ccccc1N1/C(=N\C(=O)CCCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21 101316589 BZWFBGPTPRVANY-KZLHXAFESA-N 424.544 2.666 30 40 HFEB N#C[C@H](/C(=N/Nc1nc(=S)[nH]n1N)C(=O)[C@@H](C#N)c1ccccc1)c1ccccc1 104286291 GQWCRHUVCJUWCU-QAUNAVRSSA-N 416.470 2.606 30 40 HFEB C#CCOc1c(Br)cc(/C=C2\NC(=S)N(CC)C2=O)cc1OCC 409005517 FJMFUXBTYPYZST-LCYFTJDESA-N 409.305 2.937 30 40 HFEB C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1cc(OC)c(OC)cc1OC)CC(=O)N2 4944338 XCNJLWVBSVFMGM-NSHDSACASA-N 403.460 2.548 30 40 HFEB CNc1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@@H]2CCCO2)s1 8187752 BNDWYCDPVAGGKA-LBPRGKRZSA-N 406.537 2.780 30 40 HFEB Cc1c(C#N)c(NC(=O)Cn2nnc(-c3cccc(F)c3)n2)n(C[C@H]2CCCO2)c1C 12916873 RHNZXPXHMYPWEC-QGZVFWFLSA-N 423.452 2.587 30 40 HFEB CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)cc1 33834347 IBZZJWFXJTYKFS-LWLIDHTLSA-N 413.470 2.958 30 40 HFEB C[C@@H](C(=O)NCC(F)(F)F)N(c1ccccc1)S(=O)(=O)c1cccc(C#N)c1 49580950 CJMLINFAXHLIPT-ZDUSSCGKSA-N 411.405 2.821 30 40 HFEB COc1ccccc1N1/C(=N\C(=O)C2CCCCC2)S[C@H]2CS(=O)(=O)C[C@@H]21 102480372 PQBOUERFOZOMQM-WLLWXBRJSA-N 408.545 2.877 30 40 HFEB CCOC(=O)[C@@]1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(C)cc1 218164482 KBOSWTUQJDJAMR-DYXWJJEUSA-N 413.451 2.737 30 40 HFEB C=CCOc1cccc(NC(=O)CN(c2cccc(C(C)=O)c2)S(C)(=O)=O)c1 408628332 WXLAMLLQGXTEQP-UHFFFAOYSA-N 402.472 2.859 30 40 HFEB Cc1sc(-n2cnnn2)c(C(=O)NC2CCN(Cc3ccc(C#N)cc3)CC2)c1C 604418576 ZDGKRHPSSKCEGG-UHFFFAOYSA-N 421.530 2.607 30 40 HFEB CN(C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@@H]3C[C@H]12)C[C@H](O)c1ccc(O)cc1 4073371 SIRZFYZVVVSIKU-WQSOCCDOSA-N 415.530 2.884 30 40 HFEB biogenic Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccco1 4310872 OBQLQIDPTOCTET-GOSISDBHSA-N 408.458 2.684 30 40 HFEB C=CCNC(=O)[C@H]1CN(Cc2ccccc2)C[C@@]12CCc1ccc(OC)cc1C(=O)N2 19562107 IYUFZERJXMEKAW-RDGATRHJSA-N 419.525 2.544 30 40 HFEB N#CCN(C(=O)COC(=O)CCCNC(=O)c1ccc(Cl)cc1)c1ccccc1 23867547 PBTFBWYTJYHPTH-UHFFFAOYSA-N 413.861 2.950 30 40 HFEB COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])N2NN=NC2=N1 35147386 FMJUZBPGXAVNJO-INIZCTEOSA-N 406.358 2.503 30 40 HFEB COc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC#Cc1ccc(C(F)(F)F)cc1 72313977 ZLIGQNORXKNEAM-UHFFFAOYSA-N 414.361 2.952 30 40 HFEB CN(C(=O)CN1CCN(Cc2cnn(-c3ccccc3)c2)CC1)C1(C#N)CCCCC1 89310197 AUOZFDRORZOZBJ-UHFFFAOYSA-N 420.561 2.675 30 40 HFEB C#CCn1/c(=N/C(=O)CSCC(=O)Nc2nccs2)sc2ccccc21 100825515 FRXNVKHDSHHGKI-JZJYNLBNSA-N 402.526 2.592 30 40 HFEB C#CCn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)sc2cc(C(=O)OC)ccc21 100875142 BBDVNBVYWYEDRM-DQRAZIAOSA-N 410.451 2.881 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)cc2)cc1 102705019 VFKGOFCPHLSBRH-NHFXJNLRSA-N 410.470 2.687 30 40 HFEB CCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCCCC2)SC1=S 2246352 CYJRMWYHXOVYEK-GDNBJRDFSA-N 402.545 2.777 30 40 HFEB CCOC(=O)C/C(C)=N/NS(=O)(=O)c1cccc(C(=O)Nc2ccccc2)c1 4851953 OBHDMNRIPXDXSB-KGENOOAVSA-N 403.460 2.546 30 40 HFEB C/C(=N\N)[C@H](CN1CCOCC1)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 5831758 COLVBLXTZSBAMV-WFUUKNASSA-N 421.497 2.914 30 40 HFEB N#Cc1ccc(Cl)cc1NC(=O)CN1C(=O)C(=O)N(CCC2=CCCCC2)C1=O 6552671 AEYSWCZETKOQMU-UHFFFAOYSA-N 414.849 2.831 30 40 HFEB N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl 6659694 SIAWFUYXQJVGAG-GERDJBSHSA-N 404.300 2.508 30 40 HFEB CN1C(=O)C(=C2C[C@@H](c3ccccc3)N(C3=CC(=O)CC(C)(C)C3)N2)C(=O)N(C)C1=O 9341682 LAYJGISAOUKVBS-SFHVURJKSA-N 422.485 2.516 30 40 HFEB COc1ccc(N2/C(=N/C(=O)Cc3cccs3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 9451162 MXDMKNDWVVCBHO-IEAPLQLESA-N 422.553 2.601 30 40 HFEB O=C(Cc1ccc(F)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 9487105 LCLJQHGMBXBOBJ-HJBZLIQNSA-N 422.478 2.809 30 40 HFEB COc1ccc(CN2/C(=N/C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 15952043 PKGBRBMYIGYRSH-HFJCDAHVSA-N 416.524 2.606 30 40 HFEB COc1ccc(NC(=S)/N=C(\NCCc2c[nH]cn2)Nc2nc(C)cc(C)n2)cc1 18098453 CWDSEOPCLPTMSU-UHFFFAOYSA-N 424.534 2.822 30 40 HFEB C=CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1[C@H]1CCCN12 33821820 CEBPPLHARXWWJP-HSGJQSDISA-N 413.477 2.698 30 40 HFEB C[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCCN(C)C)o3)cc2)C1 36627919 INQVLAQVFUHPAB-OAHLLOKOSA-N 417.535 2.607 30 40 HFEB CCOC(=O)C(=O)/C(=C/NC(=S)Nc1c(CC)cccc1CC)C(=O)OCC 104302237 FZKVWISOALOFJA-QINSGFPZSA-N 406.504 2.677 30 40 HFEB O=C1C=CC=N/C1=C(\O)NCCNC(=O)C1(c2ccc(Br)cc2)CCC1 105569621 SZTWQILJBWLNCN-MSUUIHNZSA-N 418.291 2.513 30 40 HFEB C=CCNc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1C(=O)O 217622382 FJBBDIQLDPGVGG-UHFFFAOYSA-N 420.487 2.521 30 40 HFEB COc1ccccc1N1/C(=N/C(=O)Cc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 5244895 KHDJTHZFDMWGCW-XANXLALBSA-N 416.524 2.539 30 40 HFEB COc1ccc(CCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1 12850095 MBEURTQYZKUOQJ-UHFFFAOYSA-N 401.488 2.737 30 40 HFEB C#CC(CC)(CC)NC(=O)CSc1nnc(N2CCCCC2)n1C[C@@H]1CCCO1 12900485 GIXVDIAQSZCJRU-KRWDZBQOSA-N 419.595 2.848 30 40 HFEB Cc1cc2nc(C)c(CCC(=O)O[C@@H](C)C(=O)NC3(C#N)CCCCC3)c(C)n2n1 23329100 XKZZCGGGSAYACF-KRWDZBQOSA-N 411.506 2.862 30 40 HFEB C=C(C)COc1ccc([C@H](CC(=O)OCC)c2oc(CO)cc(=O)c2O)cc1OC 72324409 OQDSDBSDFAAEKQ-INIZCTEOSA-N 418.442 2.886 30 40 HFEB biogenic C/C=C/C1=CC2=C(CO1)C(=O)[C@](C)(OC(=O)c1c(C)cc(O)cc1OC)[C@@H](O)C2 96111523 KFFKMHLZUAKCOH-TYNOOCNWSA-N 400.427 2.745 30 40 HFEB biogenic,in-vitro CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2sc3c(c2C#N)CCCC3)n1 8867360 VKYVGYPODMBPFY-UHFFFAOYSA-N 410.908 2.988 30 40 HFEB CCc1cccc(CC)c1NC(=O)CO/N=C(\N)CN1CCN(c2ccccc2)CC1 40149496 AXBQRJUPMMBFAC-UHFFFAOYSA-N 423.561 2.861 30 40 HFEB N#CCCN(CC(F)(F)F)S(=O)(=O)c1ccc(NC(=O)c2ccncc2)cc1 97117304 YJHOPTIGZHJPNH-UHFFFAOYSA-N 412.393 2.801 30 40 HFEB CCc1ccccc1N1C(=O)NC(=O)/C(=C\c2ccc(OCC#N)c(OC)c2)C1=O 107831555 SBQJLKKASNBCQO-FOWTUZBSSA-N 405.410 2.826 30 40 HFEB C=CCSc1nnc(NC(=O)[C@@H](C)N(c2ccc(F)cc2)S(C)(=O)=O)s1 224031829 GTNUALJLSNTQQK-SNVBAGLBSA-N 416.525 2.749 30 40 HFEB CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)c(Cl)c1 245228740 DSHWCQRIJHALJA-GCUXMDGTSA-N 416.952 2.996 30 40 HFEB CCOC(=O)C1CCN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@H]4C[C@H]23)CC1 4086440 FYSKYOJRRBPEMJ-SYNBWIPHSA-N 405.535 2.789 30 40 HFEB COc1cccc(N2/C(=N/C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 5203937 MDXCEKDSRFCURL-MYLWSRITSA-N 416.524 2.539 30 40 HFEB C[C@@H](OC(=O)c1ccc2c(c1)NC(=O)[C@H]1CCCN21)C(=O)Nc1cccc(C#N)c1 7024137 ZHZNGEBGIATJEO-BFUOFWGJSA-N 404.426 2.663 30 40 HFEB CC1(C)Cc2c(C#N)c(S)nc(N3CCN(C(=O)Cc4ccccc4)CC3)c2CO1 13774359 UKFOQONBVZQKSX-UHFFFAOYSA-N 422.554 2.985 30 40 HFEB COc1ccc(-c2nc(C#N)c(N3CCC(C(=O)Nc4c[nH]ccc4=O)CC3)o2)cc1 32072277 CRYLCQDAGNNUFI-UHFFFAOYSA-N 419.441 2.765 30 40 HFEB CCOc1ccc(/C=C2/NC(=S)N(/C=C3\C(=O)Oc4ccccc4C3=O)C2=O)cc1 34074211 WOXYIOOGPNCFDA-MZHGBXRNSA-N 420.446 2.829 30 40 HFEB CCOC(=O)Oc1ccc2c3c1O[C@H]1C(=O)C=C[C@H]4[C@@H](C2)N(C(=O)OCC)CC[C@]314 34651036 OIMGGBNBEIKFKD-GZAFZTIPSA-N 413.426 2.763 30 40 HFEB biogenic,in-vitro CS(=O)(=O)Nc1cccc2c1CCN(C(=O)CSCc1ccc(C#N)cc1)C2 58379789 KEBXQDOUUCXGAP-UHFFFAOYSA-N 415.540 2.748 30 40 HFEB Cc1sc(NC(=O)CN2CCC(CN3C[C@H](C)O[C@@H](C)C3)CC2)c(C#N)c1C 72312083 HBGWUNOSYVBXDY-GJZGRUSLSA-N 404.580 2.996 30 40 HFEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccncc2)c1 102510343 HJJMCOKADGAASK-YDJIHCHBSA-N 418.453 2.799 30 40 HFEB N#CCCCN1C(=O)[C@](O)(CC(=O)/C=C/c2ccc3c(c2)OCO3)c2ccccc21 4554110 HOVRWLNQDZMXOA-WCYCAPIHSA-N 404.422 2.926 30 40 HFEB C=CCN1C(=O)[C@]2(C(C(=O)OCC)=C(N)OC3=C2C(=O)CC(C)(C)C3)c2ccccc21 4592586 GXVWFGFXZCHKIB-XMMPIXPASA-N 422.481 2.864 30 40 HFEB COc1ccc(OC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1 24219703 AVXLJNGRVIYOLY-UHFFFAOYSA-N 400.456 2.573 30 40 HFEB N#CC1(NC(=O)CN2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)CCCC1 27772724 GXUIMOUZHZLFHA-UHFFFAOYSA-N 410.440 2.655 30 40 HFEB C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(Cc2ccc(OCC(F)(F)F)nc2)C1=O 84668156 JZOZIHKRXSSVMF-SFHVURJKSA-N 404.348 2.862 30 40 HFEB C=CCN(Cc1ccc(C(=O)NCCOC)cc1)S(=O)(=O)c1ccc(C)cc1 224476609 KRPRLQBHKXMKKC-UHFFFAOYSA-N 402.516 2.748 30 40 HFEB C=CCn1c(SCC(=O)NC[C@@H]2CCCO2)nc2sc3c(c2c1=O)CCCC3 1466053 YQVMKMRRSCNOCA-ZDUSSCGKSA-N 419.572 2.910 30 40 HFEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1 3631030 QAMUWEZAPWJTKM-OEPMTFCVSA-N 413.470 2.871 30 40 HFEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc3ccccc3c2)CC1 7408040 GRKDCIPRMBXNGR-UHFFFAOYSA-N 405.479 2.858 30 40 HFEB COc1ccccc1N1/C(=N/C(=O)c2cccc(C)c2)S[C@@H]2CS(=O)(=O)C[C@H]21 7718506 KNNNSXYKUZIBAJ-MGVNEBLISA-N 416.524 2.919 30 40 HFEB N#Cc1nc(-c2ccccc2)oc1S(=O)(=O)N1CCN(c2ccccc2F)CC1 96346432 AFDNXLLVURKTIK-UHFFFAOYSA-N 412.446 2.863 30 40 HFEB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2c4ccccc4C=CN2[C@H]3C#N)cc1 101358772 AGXHHOGQOGPILH-DOIPELPJSA-N 413.433 2.902 30 40 HFEB CCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccccc1OC)C1=C(N2)c2ccccc2C1=O 3646458 GHJBUNNLVNPZTQ-INIZCTEOSA-N 401.422 2.730 30 40 HFEB CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(C#N)cc2)c([N+](=O)[O-])c1 4913516 SUEXATDAJOHJFQ-DEDYPNTBSA-N 401.448 2.943 30 40 HFEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 5489178 XSQQQWOCSGGTEJ-SFHVURJKSA-N 412.398 2.564 30 40 HFEB COc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(F)cc3F)S2)cc1 12540116 WGBXYFKHWVYXQL-CPHRPENTSA-N 418.425 2.924 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)cc1OC 20232845 AMHIVMKIEOCQJS-IBGZPJMESA-N 414.458 2.827 30 40 HFEB Cc1cc(O)c(CN2CCN(CCO)CC2)c2c1C(=O)/C(=C/c1ccccc1F)O2 20589939 JMIKPDFVWJEHSK-MOSHPQCFSA-N 412.461 2.566 30 40 HFEB O=C1CCCC2=C1[C@@H](c1cccc(Cl)c1)c1c(nc(N3CCOCC3)[nH]c1=O)N2 20673845 WPKYVRVMERNHTP-MRXNPFEDSA-N 412.877 2.824 30 40 HFEB Cc1cc(C)nc(SCC(=O)N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)n1 40080492 XMYOFLILIQAYLX-UHFFFAOYSA-N 424.486 2.654 30 40 HFEB COCc1ccc(C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)cc1 40134742 QWKZAQUPTWBCCO-QOCHGBHMSA-N 401.488 2.898 30 40 HFEB C=CCn1c(SCC(=O)c2ccc(S(C)(=O)=O)cc2)nnc1-c1ccncc1 14093483 QORFSDPQAXJZAU-UHFFFAOYSA-N 414.512 2.905 30 40 HFEB C=CCN(Cc1cccs1)S(=O)(=O)c1cc(C(=O)OC)cc(C(=O)OC)c1 14098359 WECAXEGDBIFNDD-UHFFFAOYSA-N 409.485 2.698 30 40 HFEB COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCc1ccc(C#N)cc1 40051877 QWFHKXXOPGSLOY-UHFFFAOYSA-N 400.456 2.708 30 40 HFEB C=CCNC(=O)[C@@]1(Cc2ccc(-c3cccnc3)cc2)CN(C(=O)C2CCC2)CCO1 72389198 FRYUSFOIGQFPHS-RUZDIDTESA-N 419.525 2.991 30 40 HFEB Cc1cc(=O)[nH]c(N/N=C/c2cc(Br)c(O)c(Br)c2)n1 3945146 VXPJGHZYRUOLPA-PJQLUOCWSA-N 402.046 2.755 30 40 HFEB C=CCN1C(=O)NC(=O)/C(=C\c2cc(Br)c(OCC)c(OCC)c2)C1=O 15008712 RSGGXPWXUHSQQG-XYOKQWHBSA-N 423.263 2.894 30 40 HFEB CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1OC 102568011 CBNMAHZYJUFWRY-RSBDWGPQSA-N 410.561 2.728 30 40 HFEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@@H]1c1ccc(O)c(OC)c1 102720256 NNQJVZKFWXOANW-GHNGSUTGSA-N 401.415 2.760 30 40 HFEB Cc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(C)n1NC(=O)c1ccccc1 409359127 MYANHDIORNCXJH-UHFFFAOYSA-N 401.426 2.787 30 40 HFEB N#CCCN(CCC#N)C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 3304987 BRIDKDUOETXMPN-UHFFFAOYSA-N 408.911 2.784 30 40 HFEB CCCCC(=O)OCC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1 6543566 RWDNVGDDGQMDDU-UHFFFAOYSA-N 409.508 2.609 30 40 HFEB COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2)cc1 9061105 ZMHKZGZNWSBLBI-LGCYAQKOSA-N 402.497 2.610 30 40 HFEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@]12C(=O)N(C)c1ccccc12 9556763 JZKRMPIOHRBNTF-HSZRJFAPSA-N 424.428 2.571 30 40 HFEB CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 9579822 PCKQUHNCGYSCAW-YXEAAEFPSA-N 417.350 2.707 30 40 HFEB Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)c(C)n1 13691091 CCZUYAHCVGGUSC-GOSISDBHSA-N 414.893 2.887 30 40 HFEB N#Cc1ccc(OCCOC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccccc2)cc1 32910598 RLVNNZVAUKUGBR-HXUWFJFHSA-N 414.483 2.724 30 40 HFEB CNC(=O)c1cc(NC(=O)CCc2c(C)nc3c(C#N)cnn3c2C)ccc1Cl 47898873 RCDHGLVJUFMAJD-UHFFFAOYSA-N 410.865 2.802 30 40 HFEB C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)c(C(=O)OC)c1 223829588 VPAYDYYZBMRXLS-UHFFFAOYSA-N 408.863 2.843 30 40 HFEB C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OCC)c1OCC(=O)O 409360704 BXNMXEVTKUHXMJ-UHFFFAOYSA-N 423.425 2.575 30 40 HFEB CN(C)c1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1 1029835 YFSJBDFZVOADNW-XQNSMLJCSA-N 418.505 2.964 30 40 HFEB N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl 6659668 YKYANFPRXLAOPT-URDLNDTPSA-N 404.300 2.508 30 40 HFEB C=C(C)COc1ccc2c(C)c(CC(=O)NCCCN3CCCC3=O)c(=O)oc2c1 8764489 GVSHMRYNCQJNPB-UHFFFAOYSA-N 412.486 2.728 30 40 HFEB biogenic Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1 8915045 CYBOWECWBKNOMS-JBCNATCCSA-N 422.481 2.750 30 40 HFEB CCOCCC/N=C(/S)NCCCNc1nc2cc3c(cc2cc1C#N)OCO3 18202320 RSOYCKZHDINCSE-UHFFFAOYSA-N 415.519 2.939 30 40 HFEB N#CC1(C#N)[C@H](c2cccc([N+](=O)[O-])c2)N[C@@H](c2cccc([N+](=O)[O-])c2)C1(C#N)C#N 20828992 DJKNPVNYVZOFER-ROUUACIJSA-N 413.353 2.956 30 40 HFEB CS(=O)(=O)N[C@H]1CCCN(C(=O)Nc2cccc(C#Cc3cccs3)c2)C1 40120233 AJSKMUFHKTWRMX-KRWDZBQOSA-N 403.529 2.693 30 40 HFEB COc1ccc(OC)c(-c2cc(C(=O)NCC#CCOc3ccccc3OC)[nH]n2)c1 90610335 DTPDOSXJCOOKNI-UHFFFAOYSA-N 421.453 2.915 30 40 HFEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cccc(I)c1)[C@@H]1C=C[C@@H]2C12CC2 100058471 MCEBTRGRRDPGCD-HPJRRFGBSA-N 418.234 2.822 30 40 HFEB CS(=O)(=O)N[C@H](CC(=O)Nc1ccc(C2(C#N)CC2)cc1)c1ccc(F)cc1 225943925 LWDLJOAURNUXNB-GOSISDBHSA-N 401.463 3.000 30 40 HFEB O=C(O)c1ccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1 408744416 ZMRPQUAQZDOSRG-IEEVUCOHSA-N 401.831 2.805 30 40 HFEB C#CCN1C(=O)S/C(=C/c2cc(I)c(O)c(OC)c2)C1=O 409047277 OAOSVASIPPVTJC-YRNVUSSQSA-N 415.208 2.675 30 40 HFEB C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1O[C@@H](C)C(=O)O 409366061 YQIHSAOEUWFHIM-ZDUSSCGKSA-N 423.425 2.573 30 40 HFEB C=CCn1c(SCC(=O)N2C[C@@H](C)O[C@H](C)C2)nnc1-c1ccc([N+](=O)[O-])cc1 10540721 FDVVSIQHBDBODJ-ZIAGYGMSSA-N 417.491 2.767 30 40 HFEB COc1ccc(Cc2nnc(N/N=C/c3ccc(NC(C)=O)cc3)nc2O)cc1OC 13896987 FVEFKNWAKNVVFH-WSDLNYQXSA-N 422.445 2.590 30 40 HFEB C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC 15012457 HKKLNPYKTPZCGQ-PDGQHHTCSA-N 404.422 2.990 30 40 HFEB C=CCn1nc(C)c(-c2cc(C(=O)N3CCC(O)(c4cccnc4F)CC3)[nH]n2)c1C 72340081 FSAABTSRSRZVNO-UHFFFAOYSA-N 424.480 2.734 30 40 HFEB CN1CCc2c(sc(NC(=O)CSc3nnc(-c4ccncc4)o3)c2C#N)C1 408581135 GLOZUCZQKUXPFK-UHFFFAOYSA-N 412.500 2.783 30 40 HFEB O=C(/C=C/c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccco1 8995763 PINGPSSGVZOBJB-YJJPMGAVSA-N 412.442 2.573 30 40 HFEB CCOC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1 9926625 FLVPQFQVSORZSN-MRXNPFEDSA-N 400.862 2.693 30 40 HFEB Cc1cc(/C=C2\C(=O)NC(=O)N(C)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 12445253 RDSNULJLPNMBKR-OQLLNIDSSA-N 408.483 2.998 30 40 HFEB C=CCNS(=O)(=O)c1ccc(Br)c(C(=O)Nc2nc(C)cs2)c1 12824777 XFGOOVSDLULSEN-UHFFFAOYSA-N 416.322 2.931 30 40 HFEB C#CCOc1c(I)cc(/C=C2\SC(=O)NC2=O)cc1OC 13843891 LAOLNMAZHPZGDI-XFFZJAGNSA-N 415.208 2.636 30 40 HFEB N#Cc1ccc(OCCOC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)cc1 32910597 RLVNNZVAUKUGBR-FQEVSTJZSA-N 414.483 2.724 30 40 HFEB C=CCOc1cccc(NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)c1 38755829 PEGAYHPIJJTEIH-UHFFFAOYSA-N 416.499 2.666 30 40 HFEB COc1cc(/C=C/C(=O)c2ccc(NS(C)(=O)=O)cc2)c([N+](=O)[O-])cc1OC 58162656 ZUSHXLBPSJIJCN-RMKNXTFCSA-N 406.416 2.880 30 40 HFEB C[C@]1(c2ccc(C#N)cc2)NC(=O)N(Cc2ccc(OCC(F)(F)F)nc2)C1=O 84668157 JZOZIHKRXSSVMF-GOSISDBHSA-N 404.348 2.862 30 40 HFEB O=C(NCCCCNC(=O)[C@@](F)(Cl)C(F)(F)F)[C@](F)(Cl)C(F)(F)F 102055272 GEVWULXGHGXUGA-OCAPTIKFSA-N 413.092 2.933 30 40 HFEB Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)c(C)n1 102750428 MNVALPBHYYDBDO-SELCWUDQSA-N 414.893 2.730 30 40 HFEB C=CCN(c1ccc(C(=O)N2CCN(CC)CC2)cc1)S(=O)(=O)c1ccccc1 224374695 RVJCTLUTLZSSRI-UHFFFAOYSA-N 413.543 2.846 30 40 HFEB O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 5321481 AYLLUUFINLPSDM-ZYGCFWSJSA-N 400.525 2.921 30 40 HFEB Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)o1 6565419 CHMSLHYHVMBALW-JMVURQKYSA-N 410.470 2.895 30 40 HFEB N#Cc1ccsc1NC(=O)CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 7875142 KAEKIVVFLHAERY-UHFFFAOYSA-N 412.471 2.638 30 40 HFEB O=C(Cc1ccc(F)cc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1 9580683 NDMPSFRILPXNJM-AWBIDYJKSA-N 422.478 2.809 30 40 HFEB C=CCN1C(=O)N(c2ccccc2)C(=O)[C@H]1CC(=O)Nc1ccc(C(=O)OC)cc1 18190997 FSFRNJFJBZQFKR-GOSISDBHSA-N 407.426 2.825 30 40 HFEB C#CCOc1cccc(CN2C[C@@H]3CCC[C@H](C2)C3(O)c2cnc(OC)nc2OC)c1 19594737 PHMHSHGWDKJKEI-QRQCMCJISA-N 423.513 2.626 30 40 HFEB C=CCN1CCN(C(=O)CCn2ccn3nc(-c4ccc(C)c(C)c4)cc3c2=O)CC1 67262308 FYMAZHFNUCKQEP-UHFFFAOYSA-N 419.529 2.500 30 40 HFEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2c[nH]c3ccccc23)[C@@H]1c1ccncc1 102750891 YMFQJCCLVOFKAC-NHFXJNLRSA-N 404.470 2.936 30 40 HFEB C[C@]1(C#N)CCCN(C(=O)CN(CC(=O)N2CCC[C@@](C)(C#N)C2)c2ccccc2)C1 589714126 XVFZIOIYOLOBTQ-PSWAGMNNSA-N 421.545 2.798 30 40 HFEB CC1=C[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](CC(C)C)NC(=O)[C@@]23C(=O)C=C[C@H](O)[C@H](O)CC1 2048392523 GCIKKGSNXSCKCP-OOCMBVJGSA-N 401.547 2.933 30 40 HFEB biogenic CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1 9237990 QSVLWDMYTHXSGI-RGHHBTPQSA-N 417.350 2.707 30 40 HFEB C[C@@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C(=O)NC1(C#N)CCCCC1 9336358 YRERPPFKPLAWMC-CQSZACIVSA-N 422.514 2.932 30 40 HFEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cc(Cl)ccc1[N+](=O)[O-] 13009745 MEZVDHYWBQNSLC-UHFFFAOYSA-N 422.850 2.971 30 40 HFEB N#Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4cc(Cl)ccc34)CC2)cc1 13020551 AQDPPYFUQVTTSV-UHFFFAOYSA-N 413.890 2.666 30 40 HFEB COc1ccc(OC)c([C@@H](C)NC(=O)CO/N=C/c2ccc(OC)c(OC)c2)c1 14314431 FJDFHJJWJYRJNY-LVCXCXRVSA-N 402.447 2.949 30 40 HFEB C=CCOc1ccc(C=c2sc3nc(-c4ccc(OC)c(OC)c4)nn3c2=O)cc1 254568480 HBZCBOJZQGUHST-UHFFFAOYSA-N 421.478 2.948 30 40 HFEB Cc1nc(Nc2ncc(C#N)s2)ccc1C[C@@H]1COCCN(C(=O)N(C)C)C1 257324013 WMVAMCKWUYDQNF-AWEZNQCLSA-N 400.508 2.634 30 40 HFEB COc1ccc(C)cc1-n1nnnc1SCC(=O)[C@H](C#N)c1nc(C)cs1 8155982 XMYXIJOSESYWGZ-LBPRGKRZSA-N 400.489 2.713 30 40 HFEB CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(CC)CC)cc1C 32508544 YNRVPTHKAPPUFZ-ZNWLFMFGSA-N 409.577 2.853 30 40 HFEB Cc1oc(-c2nc(C#N)c(NC[C@@H]3CCCO3)o2)cc1S(=O)(=O)N1CCCCC1 40266425 UJUSVGZYUHWHAX-AWEZNQCLSA-N 420.491 2.880 30 40 HFEB C#CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCC(=O)OC)C1=O 409042642 NXRUVKDHBUTYRQ-MDWZMJQESA-N 410.245 2.670 30 40 HFEB N#CCN1CCC[C@H]1c1cccc(Nc2nc(C(=O)NC3CCOCC3)cs2)n1 585294638 SSMPVKVDMRHPRX-KRWDZBQOSA-N 412.519 2.851 30 40 HFEB C=C(C)Cn1c(=O)c2c(nc3n2[C@H](C)C(C)=NN3Cc2ccc(F)cc2)n(C)c1=O 10336239 OWVTVXFAVFHGOO-CQSZACIVSA-N 410.453 2.569 30 40 HFEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCc1ccc(NC(=O)c2ccco2)cc1 11535066 KUXPZAYMBDRLJN-UHFFFAOYSA-N 418.453 2.958 30 40 HFEB C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2ccn(C)c(=O)c2)cc1OC 40059836 ZTGMQVQKDWLQOF-IBGZPJMESA-N 412.486 2.780 30 40 HFEB Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)c(C)n1 102740402 YWHDMLCJNLYYOX-GROYHEBESA-N 400.504 2.528 30 40 HFEB COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCC#N 408778401 UALHEFVXXVYREF-XNTDXEJSSA-N 411.801 2.917 30 40 HFEB COc1ccc(/C=C\c2c(C(=O)O)nn(-c3ccccc3OC)c(=O)c2C#N)cc1 409207496 VGHZUAUBCVPJCN-XFXZXTDPSA-N 403.394 2.990 30 40 HFEB CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 7996262 AOOXZJTXTTWUFE-QHCPKHFHSA-N 424.501 2.724 30 40 HFEB CON/C=N/C(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1 13142089 JNJHXLADBJCYEE-UHFFFAOYSA-N 411.823 2.542 30 40 HFEB COc1ccc(Cl)cc1NC(=O)CSc1sc2c(O)nc(=O)[nH]c2c1C#N 13568743 XPWHDTDPBXAZTN-UHFFFAOYSA-N 422.875 2.955 30 40 HFEB NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1CCCN1CCOCC1 20624814 OBJFBUJOKKQJAT-UHFFFAOYSA-N 418.950 2.698 30 40 HFEB Cc1nnnn1/C(=C/c1ccccc1)C(=O)OCC(=O)Nc1cc(Cl)ccc1C#N 33620215 BEOMIAVCTGBVBC-GIJQJNRQSA-N 422.832 2.687 30 40 HFEB C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@@]43/C=N/O)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 118917572 HSAWPLMZZCZALC-ANXVBHKMSA-N 401.503 2.965 30 40 HFEB C=CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3ccccc3OC)cc2C1=O 3508680 VVRXTUWYFDCPAS-CYBMUJFWSA-N 408.410 2.661 30 40 HFEB N#Cc1cccc(NC(=O)CN2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)c1 7251819 GKFBQNXIOFLOEX-NRFANRHFSA-N 404.470 2.777 30 40 HFEB CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)ccc1OCC(=O)OC 20196483 WGSKUEYASYFRFJ-YDZHTSKRSA-N 402.447 2.778 30 40 HFEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N3CCc4ccccc43)nnc12 3301687 ZDLCGDQGPRREFI-UHFFFAOYSA-N 417.494 2.912 30 40 HFEB C=CCn1c(SCC(=O)Nc2sccc2C(N)=O)nnc1-c1ccoc1C 3386785 OBFPKVIVWCVEJI-UHFFFAOYSA-N 403.489 2.924 30 40 HFEB COc1cccc(N2/C(=N/C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 4476067 UAVUGLZLAAJSEN-BPNFLLTHSA-N 402.497 2.610 30 40 HFEB N#Cc1ccc(CSc2ccccc2C(=O)OCC(=O)NC(=O)NC2CC2)cc1 5309575 BXCKQMQGDNQXND-UHFFFAOYSA-N 409.467 2.996 30 40 HFEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2)c1 5799880 RTONIPMUTLZQBE-YDJIHCHBSA-N 410.470 2.687 30 40 HFEB C/N=C(/Nc1cccc(OC)c1)S[C@@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O 6014735 MEFXYYLWQCDKQQ-MRXNPFEDSA-N 413.455 2.856 30 40 HFEB N#Cc1c(NC(=O)CN2C(=O)[C@@H]3CC=C(Cl)C[C@H]3C2=O)sc2c1CCCC2 100565024 QJLZDQRKGZIUQW-CHWSQXEVSA-N 403.891 2.955 30 40 HFEB CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2cn(C)c3ccccc23)[C@@H]1c1cccnc1 102747337 GRWBEMNVIZFLKZ-NHFXJNLRSA-N 404.470 2.557 30 40 HFEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cn(C)c3ccccc23)[C@H]1c1cccnc1 102751395 AOWXVXXNSLPDRC-JBCNATCCSA-N 418.497 2.947 30 40 HFEB COc1ccc([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCN(C)C)cc1 102882844 VERLZPVNPWKCJS-GROYHEBESA-N 415.515 2.752 30 40 HFEB CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1OC 251863234 OSQBKDSUXJBCCL-GCUXMDGTSA-N 416.952 2.996 30 40 HFEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(O)c(Br)c2)C(=O)NC1=S 408903819 ZXPYYHLCOWHBPY-XBXARRHUSA-N 401.669 2.621 30 40 HFEB CC(=O)O[C@H]1C[C@@H]2C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]12CO2 4098336 PHHROXLDZHUIGO-PNBTUHDLSA-N 424.490 2.742 30 40 HFEB biogenic,in-man CCc1ccc(NC(=O)c2ccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)cc1 4598404 BSIAMXWGLYUNAP-ROUUACIJSA-N 415.540 2.991 30 40 HFEB CC1=C[C@@H]2/C=C(\C)CC[C@H](O)[C@H](O)/C=C/C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C 13373827 GCIKKGSNXSCKCP-QYNSZGEFSA-N 401.547 2.933 30 40 HFEB biogenic,in-vitro Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccc(Cl)c1 13689838 JKIADOCRJIRAKQ-KRWDZBQOSA-N 402.882 2.820 30 40 HFEB N#Cc1ccc(N2C(=O)C[C@@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)cc1 113560929 ACQATVXVWFQDHZ-MRXNPFEDSA-N 414.450 2.580 30 40 HFEB COC(=O)COc1ccc2c(c1)O/C(=C\c1cc(OC)c(OC)cc1OC)C2=O 2100451 FRDUSOUSJGSPPL-UWVJOHFNSA-N 400.383 2.880 30 40 HFEB biogenic COc1cc(/C=N/NS(=O)(=O)c2cc(C)ccc2C)cc(OC)c1OC(C)=O 3333899 NMRLPSNROHTQFS-RGVLZGJSSA-N 406.460 2.558 30 40 HFEB COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCC(=O)O)cc1OC 6282466 INDBOSLUFVGLEK-WOOAAIBNSA-N 411.410 2.600 30 40 HFEB O=S(=O)(/C=C/c1ccccc1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 21866190 YBPFBBPDRMPWHA-ACCUITESSA-N 405.501 2.570 30 40 HFEB CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl 32503739 CJYSFNNLUYAROX-HZNIYADJSA-N 400.953 2.983 30 40 HFEB COc1cc(N2C[C@@H](C(=O)Nc3sccc3C#N)CC2=O)cc(OC)c1OC 32796453 JXCMCQGKKKNSKN-LBPRGKRZSA-N 401.444 2.637 30 40 HFEB C#CCN(Cc1ccco1)C(=O)NCCc1ccc(S(=O)(=O)N(CC)CC)s1 72271800 VIWNRBXWWVGHPB-UHFFFAOYSA-N 423.560 2.759 30 40 HFEB C[C@H](O/N=C(/N)c1ccc(NC(C)(C)C)cn1)C(=O)Nc1ccc2c(c1)OCCO2 96003776 AUYCRVBKKXYRLY-ZDUSSCGKSA-N 413.478 2.727 30 40 HFEB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2ncc(/C=C3/COc4ccccc4C3=O)cc12 96314830 SLSXHSBUKSXHAW-MVMZHWFQSA-N 409.467 2.758 30 40 HFEB CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl 251670064 CJYSFNNLUYAROX-GDDNPXTKSA-N 400.953 2.983 30 40 HFEB C#Cc1ccccc1CN1CCO[C@@]2(CCCC[C@H]2NC(=O)c2cnc(C)cn2)C1 306139590 TVMZVUAHCCYJTA-VWNXMTODSA-N 404.514 2.710 30 40 HFEB C=CCOc1ccc(NC(=O)CN(c2ccc3c(c2)OCO3)S(=O)(=O)CC)cc1 408703831 YWOGQGXOIWLCCO-UHFFFAOYSA-N 418.471 2.775 30 40 HFEB N#CCN1CCC[C@@H](c2ccnc(Nc3nc(C(=O)NCc4ccco4)cs3)n2)C1 585294937 WCPLNSPWQKHJQE-CQSZACIVSA-N 423.502 2.903 30 40 HFEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(OC)c1O 1200479 PUUROVVBJUWBIB-GZTJUZNOSA-N 408.410 2.804 30 40 HFEB CCOC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21 1889198 YKLNLVUSMVBQBG-ZCXUNETKSA-N 407.382 2.648 30 40 HFEB CCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccc(C#N)c2)cc1OCC 3435559 LAOAGDOAOXSUBR-UHFFFAOYSA-N 417.487 2.615 30 40 HFEB O=C(Cc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F 5204953 ZTNXOJMRWWNVBR-OVGZCAFISA-N 404.488 2.670 30 40 HFEB CC(C)CN(Cc1cn2ccccc2c1C#N)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 32825260 KCGGEDVVTNRKIL-UHFFFAOYSA-N 408.506 2.562 30 40 HFEB CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 101312213 BTWYQMBYOICNAT-YXEAAEFPSA-N 417.350 2.851 30 40 HFEB Cc1ccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1F 101314568 JPHGWVQVLHMVNF-SCQYRGFBSA-N 418.515 2.978 30 40 HFEB CCCCCCCCNC(=O)CSC(=S)N(CCC(=O)O)CCC(=O)O 103010576 HLJSKFSYGVQJHW-UHFFFAOYSA-N 406.570 2.733 30 40 HFEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(OC)c1O 106769708 HMGVJQIXNCGHHT-WJDWOHSUSA-N 402.472 2.788 30 40 HFEB Cc1ccc([N+](=O)[O-])cc1N([C@H](C)C(=O)Nc1ccc(CC#N)cc1)S(C)(=O)=O 220386211 VGCSHXOTHZWBJS-CQSZACIVSA-N 416.459 2.763 30 40 HFEB C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1cccc(F)c1)S(C)(=O)=O 220474985 AOHQCOFLVMTRBC-AWEZNQCLSA-N 419.478 2.535 30 40 HFEB CCN(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccc(OC)c(C)c1 226076739 XRIFVRNYXWWXAZ-UHFFFAOYSA-N 401.488 2.719 30 40 HFEB C#CCOc1ccc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1 408565194 ITXYCNLRAXEHEN-ZZLPTCMGSA-N 403.438 2.753 30 40 HFEB N#Cc1cccnc1Sc1nnc(CN2CCCCCC2=O)n1-c1cccnc1 12735506 CPDJDCSHSPEIQZ-UHFFFAOYSA-N 405.487 2.983 30 40 HFEB CNC(=O)[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccc(F)cc2)S1 17835770 CFQHWPNPVPDKNP-DVCONVQISA-N 415.446 2.822 30 40 HFEB C=CCN(CC(=O)N1CCCc2ccccc21)S(=O)(=O)c1ccc(OC)cc1 21471729 CPANQUKOLOEOQX-UHFFFAOYSA-N 400.500 2.851 30 40 HFEB CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(OC)cc1 32503563 OSTKLZGCJPQPSU-UOOAFGRTSA-N 410.561 2.525 30 40 HFEB CN(Cc1ccc(Br)cc1)C(=O)CS(=O)(=O)Cc1ccc(C#N)cc1 40129679 OTXVMHVXWLIQTL-UHFFFAOYSA-N 421.316 2.894 30 40 HFEB CN1C(=O)C(/C(N)=N/OCCOc2c(Cl)cccc2Cl)=C(N)C12CCCC2 58370953 FDBHHCYUAMJODP-UHFFFAOYSA-N 413.305 2.659 30 40 HFEB CC(=O)N1C(=O)/C(=N\Nc2cccc(C(=O)O)c2)c2cc(Br)ccc21 101572232 UXZHJVSWPWPPGZ-HKWRFOASSA-N 402.204 2.857 30 40 HFEB Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(F)cc1 102752340 HGEJPRKFCHZODR-SELCWUDQSA-N 400.454 2.539 30 40 HFEB Cc1noc(C)c1[C@@H](C)CC(=O)NCC#CCNC(=O)C[C@@H](C)c1c(C)noc1C 680340109 VSDYVXUSFOYLSF-OKILXGFUSA-N 414.506 2.819 30 40 HFEB CCOc1ccc(CC(=O)C2=C(NCC(=O)O)CC(C)(C)CC2=O)cc1OCC 1080626 HMTUQCFRPQUTND-UHFFFAOYSA-N 403.475 2.913 30 40 HFEB Cc1cc(C)c(C#N)c(S[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)n1 5643105 YFCSLADTAJYYSG-AWEZNQCLSA-N 418.544 2.940 30 40 HFEB C=CCSc1nnc(NC(=O)c2nn(-c3ccc(OC)cc3)ccc2=O)s1 11914447 CGUGARAJXMYLJB-UHFFFAOYSA-N 401.473 2.623 30 40 HFEB COCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(C(=O)OC)cc1 35323734 WJRHZCBDYKCPQM-MRXNPFEDSA-N 401.440 2.759 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccn2)cc1 102805184 ZIVYZYWNSNRBQM-NHFXJNLRSA-N 418.453 2.799 30 40 HFEB C=CCN(c1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1ccc(OC)cc1 224872264 QWZUYEYWSWWLNR-UHFFFAOYSA-N 421.471 2.880 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)cc1Cl 4333197 OVDCAFDNVVXPMJ-GHNGSUTGSA-N 415.877 2.727 30 40 HFEB O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccccc1Cl)c1cccs1 9358836 SIJLGZFLXMIHNE-MRXNPFEDSA-N 407.875 2.989 30 40 HFEB CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@]12C(=O)Nc1ccccc12 9926786 CKTSZENEGAGBOA-SPSFWMDKSA-N 420.421 2.634 30 40 HFEB N/C(=N/O)[C@@H]1CCCCN1CC(=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1 96012765 AUDBFWVIYOZAOF-SFHVURJKSA-N 413.453 2.617 30 40 HFEB O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 101306396 SMJKNEGAJIZQIQ-CQOSDQHZSA-N 400.525 2.526 30 40 HFEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)o2)cc1 102877289 XELTUKYKJOYEOE-YDJIHCHBSA-N 410.470 2.650 30 40 HFEB Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccccc1 102926862 WJRYZHHFBOMRLD-QOJBNDRUSA-N 404.470 2.626 30 40 HFEB Cc1cc(N2CCC(CNC(=O)C(=O)Nc3cc(Cl)ccc3C#N)CC2)ccn1 253409250 ZVGCLMFZNFKBEJ-UHFFFAOYSA-N 411.893 2.886 30 40 HFEB C=CCN1CCN(C(=O)[C@H]2C[C@H]3CC[C@@]2(C)C[C@@]32NC(=O)c3ccccc3N2)CC1 253595922 LAXKSVRVXZCHRL-DLQDVTGGSA-N 408.546 2.695 30 40 HFEB N#Cc1c(N)n(CCOC(=O)c2ccc([N+](=O)[O-])cc2)c2nc3ccccc3nc12 2375737 MIHMCHOOOLMFEU-UHFFFAOYSA-N 402.370 2.804 30 40 HFEB C=CCc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)ccc1OC 10289115 XADUURLGWYMDGV-UHFFFAOYSA-N 414.527 2.879 30 40 HFEB O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@@H]1c1ccccc1F)c1ccccc1 11913789 RRLYDJBLWCKRRY-KBXCAEBGSA-N 415.442 2.591 30 40 HFEB CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl 32503669 QHNJXWJXLWUZFE-QTTXMIHLSA-N 400.953 2.983 30 40 HFEB Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)c(C)n1 102744350 WZZVOIAYMFRRDH-LFVOPCPISA-N 412.465 2.606 30 40 HFEB CCOc1cc(Br)c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC 409407042 SGBGXFPSPJYRMR-NXKWAJLKSA-N 419.275 2.997 30 40 HFEB COCCCNC(=O)c1c(N)n(/N=C/c2ccccc2)c2nc3ccccc3nc12 2254253 WKJAOTLQXLJFRY-AFUMVMLFSA-N 402.458 2.815 30 40 HFEB C/C(=N\N=C1\NC(=O)C[C@@H](C(=O)Nc2cccc(C(=O)O)c2)S1)c1ccccc1 4996757 DKHCFIFKSPMIOW-PDYUXYPTSA-N 410.455 2.725 30 40 HFEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 9270262 SZZFBCRYDGWACE-WOOAAIBNSA-N 424.457 2.753 30 40 HFEB O=C1C2=C(Nc3[nH]c(N4CCOCC4)nc(=O)c3[C@@H]2c2ccccc2)c2ccccc21 40382600 LQQKIZZTPJQYNF-QGZVFWFLSA-N 412.449 2.772 30 40 HFEB COc1cc([C@@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)ccc1C 51367053 URTHAUQEKBHDOK-QGZVFWFLSA-N 415.449 2.566 30 40 HFEB CCOC(=O)[C@H]1C[C@H]2/C(=N/N(C)C)CCCC[C@H]2N1S(=O)(=O)c1ccc(C)cc1 212417446 XMRLARJTWSRFHQ-PFLPBWEKSA-N 421.563 2.798 30 40 HFEB O=C(O)c1cc(C(=O)O)cc(-c2ccc(C=Nn3c(O)nc4ccccc4c3=O)o2)c1 409360919 QPYNGWXHLFXJDJ-UHFFFAOYSA-N 419.349 2.641 30 40 HFEB CCOC(=O)c1c(NC(=O)Cn2c(C)cc(COC)c(C#N)c2=O)sc(C)c1C 409412676 WWIZWRHGEIDSHW-UHFFFAOYSA-N 417.487 2.669 30 40 HFEB C[C@H](NC(=O)c1ccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)c1ccccc1 6918097 INOLKJOONOEYCD-VHSSKADRSA-N 415.540 2.667 30 40 HFEB CN(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccc(Br)cc1 31705247 AITPBAABAYPNCV-UHFFFAOYSA-N 422.304 2.774 30 40 HFEB Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2F)c1 32504652 IDSNFQWHIPDLMI-UGJKGHESSA-N 418.515 2.978 30 40 HFEB Cc1cccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 101312445 YQSNXQQWPQRUGG-SCQYRGFBSA-N 418.515 2.978 30 40 HFEB COC(=O)[C@@H](C)Oc1ccc(Cl)cc1C=Nn1c(O)nc2ccccc2c1=O 409363748 UWOVXUSEFRYVOO-LLVKDONJSA-N 401.806 2.578 30 40 HFEB N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl 6659669 YKYANFPRXLAOPT-FMVACOBOSA-N 404.300 2.508 30 40 HFEB Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)Nc1ccc(C(=O)NC(C)C)cc1 54302454 UVHCAKFKXYIYBD-UHFFFAOYSA-N 404.474 2.927 30 40 HFEB Cc1ccc([C@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCN(C)C)cc1 102502595 MINMAEIHVRNWNG-PGVNHDJNSA-N 418.497 2.934 30 40 HFEB COc1cc(NC(=O)N2CC[C@@H]3CN(c4ccc(C#N)cn4)C[C@H]32)cc(OC)c1OC 1889202453 GYKFDYOPPYOMAS-NVXWUHKLSA-N 423.473 2.722 30 40 HFEB N#Cc1ccccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)o1 2169522 IPMPRYBFXFITHQ-WOJGMQOQSA-N 423.450 2.713 30 40 HFEB CCNC(=O)/N=C(\NCCc1c[nH]c2cc(OC)ccc12)Nc1nc(C)cc(C)n1 5274257 WCQPQEVFSLFHMT-UHFFFAOYSA-N 409.494 2.913 30 40 HFEB C=C(C)COc1ccc2nc(C)n(-c3cccc(C(=O)NCCCO)c3)c(=O)c2c1 20733705 OCNSIACUDCUBTK-UHFFFAOYSA-N 407.470 2.761 30 40 HFEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(I)c1O 101450778 CCEDHYCADWQTHQ-KTWKVWFASA-N 418.256 2.927 30 40 HFEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)cc1 102865200 SOTQBSPEAKUXKY-NHFXJNLRSA-N 409.486 2.854 30 40 HFEB C=CCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 408583644 IZCPFNGZCSASIT-KRWDZBQOSA-N 423.332 2.641 30 40 HFEB C=CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)OC)cc2)C1=O 408801896 WODNEQJZIVHDMD-GHRIWEEISA-N 406.394 2.704 30 40 HFEB COc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 409354033 WYWKAUZGTZFANI-UHFFFAOYSA-N 419.191 2.664 30 40 HFEB CN(CCC#N)C(=O)c1csc(Nc2cccc(C3CCN(CC#N)CC3)n2)n1 585293434 HGXUIAQHQSJQNU-UHFFFAOYSA-N 409.519 2.970 30 40 HFEB C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccco2)cc1 1004105 MIXDDEBAVCGTFF-UHFFFAOYSA-N 405.501 2.769 30 40 HFEB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3sccc3C#N)c2)C[C@@H](C)O1 14626672 SKAMCHCYEQSOOS-CHWSQXEVSA-N 405.501 2.670 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)cc1F 16736592 KJJHJSBORAJAQK-IBGZPJMESA-N 413.449 2.759 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)cc2)cc1C 17124160 YKHPSJFRMMKLPX-HXUWFJFHSA-N 410.470 2.849 30 40 HFEB biogenic Cc1cc(C)c(C(=O)CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1C 34802317 HRWHVJLYYTXSBF-UHFFFAOYSA-N 411.527 2.673 30 40 HFEB C=CCOc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1 55724396 SOYQWERSQZIUNO-UHFFFAOYSA-N 402.472 2.525 30 40 HFEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)cc1 102564676 KUQNIWJZRSTRIG-NHFXJNLRSA-N 409.486 2.852 30 40 HFEB CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 118917821 ZWEFPCOQVDIOJD-GUTMJZMYSA-N 418.530 2.598 30 40 HFEB Cc1ccsc1C(=O)N1CCOC[C@@]2(CC[C@H](CNc3ccc(C#N)cn3)O2)C1 306135241 OLLJKYGZDOJDMF-DYESRHJHSA-N 412.515 2.826 30 40 HFEB CCN1CCN(CC#CCOC2CCN(c3ccnc(C(F)(F)F)c3)CC2)CC1 1889108802 RRWYXTCRGMSGQB-UHFFFAOYSA-N 410.484 2.727 30 40 HFEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1cccc(I)c1)C31CC1 714402 MCEBTRGRRDPGCD-MMNWFBIOSA-N 418.234 2.822 30 40 HFEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 5576798 KOYZHMXNVOGKAK-LFVOPCPISA-N 409.442 2.968 30 40 HFEB Cc1ccccc1-n1c(=C(C#N)C#N)s/c(=C/c2ccccc2OC(F)F)c1=O 6812658 ZGUIJZRWVJIASN-VCHYOVAHSA-N 409.417 2.835 30 40 HFEB CCN(CC(=O)Nc1ccc(/N=C(\C)O)cc1)C(=O)c1n[nH]c(=O)c2ccccc12 13638329 UCLJKOCQHLNTGJ-UHFFFAOYSA-N 407.430 2.632 30 40 HFEB C/N=C1/S/C(=C\c2ccc(OCC#N)c(I)c2)C(=O)N1C 59105174 AVVQHXIPGRYXRT-TYNIREQSSA-N 413.240 2.725 30 40 HFEB CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC#N)cc2)cc1 226086709 BKKCAPFQFTZNSM-HNNXBMFYSA-N 401.488 2.847 30 40 HFEB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCc2ccc(C#N)cc2)c1 3509426 JRFBBADDUVKQJY-UHFFFAOYSA-N 413.499 2.766 30 40 HFEB COc1ccc(OC)c([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(C)C)c1 6812717 QCFZSOQAUSVSBJ-GHNGSUTGSA-N 416.499 2.749 30 40 HFEB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(CC#N)cc3)C2)cc1 8127100 NNYJZTILWLGNRS-KRWDZBQOSA-N 413.499 2.801 30 40 HFEB CS(=O)(=O)/N=C1\NC2=NC(c3ccccc3)=C[C@H](c3ccccc3Cl)N2N1 9015553 QTJBTIZWOXAIGN-MRXNPFEDSA-N 401.879 2.517 30 40 HFEB C=CCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(Cl)c1 20005914 OGQSAROPFSFEEL-KRWDZBQOSA-N 408.907 2.540 30 40 HFEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)cc1 20171684 NFMIEDADHAJRPS-FQEVSTJZSA-N 407.470 2.786 30 40 HFEB N#Cc1ccccc1S(=O)(=O)N1CCN(CCOc2ccccc2Cl)CC1 25139157 CHKVFBLBVKEVAH-UHFFFAOYSA-N 405.907 2.597 30 40 HFEB Cc1cccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 101312335 MQNWKRUNPRBYPA-XJUSPUEMSA-N 400.525 2.839 30 40 HFEB O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccncc2)/C1=C(\O)c1ccc(F)cc1 104183095 YMUPPSRFHIAXEQ-WOOAAIBNSA-N 406.417 2.929 30 40 HFEB N#Cc1ccc(N2CCC(C(=O)NCc3cnn(CC(F)(F)F)c3)CC2)c(F)c1 552330416 PAAORWYRBWYCIF-UHFFFAOYSA-N 409.387 2.989 30 40 HFEB N#Cc1cccc(C(=O)N2Cc3ccnn3[C@H](CC(=O)N3CCC(F)(F)CC3)C2)c1 585096070 ZCOXTSJEOFXOBT-GOSISDBHSA-N 413.428 2.600 30 40 HFEB COCCNC(=O)c1c(N)n(/N=C/c2ccc(F)cc2)c2nc3ccccc3nc12 2256626 OJXUOKSYEOSBCR-BRJLIKDPSA-N 406.421 2.564 30 40 HFEB N#CCCn1c(SCC(=O)NC[C@H]2COc3ccccc3O2)nc2ccccc21 8390528 OLSHGEOELHQQNW-HNNXBMFYSA-N 408.483 2.998 30 40 HFEB N#Cc1nc(-c2ccco2)oc1N1CCN(Cc2nc(N)c3ccccc3n2)CC1 23186682 UJGVLXOKODPRPT-UHFFFAOYSA-N 401.430 2.654 30 40 HFEB C=CCn1c(Cc2csc(NC(=O)[C@H](C)NC(=O)C(C)(C)C)n2)n[nH]c1=S 30689262 DTXUQCSTAZMUAC-JTQLQIEISA-N 408.553 2.663 30 40 HFEB COc1ccc(CCn2c(C)cc(C(=O)Cn3c(N)nc(C#N)c3C#N)c2C)cc1 65577942 FLTKFZYHIWPUFQ-UHFFFAOYSA-N 402.458 2.761 30 40 HFEB CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(OC)cc1 101302871 OHCPHPSIMRFATG-CQOSDQHZSA-N 424.588 2.771 30 40 HFEB Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1cccc(F)c1 102741367 QLHRVQCDJLAIRE-WOOAAIBNSA-N 414.481 2.549 30 40 HFEB C#CCN(C)Cc1nc(C2(O)CCN(C(=O)Nc3ccc(OC)cc3)CC2)cs1 225424596 XZOVTXXMUYCPLF-UHFFFAOYSA-N 414.531 2.732 30 40 HFEB biogenic,in-vitro COc1ccc([N+](=O)[O-])cc1N=C[C@H]1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O 408535381 NVWNUWCRHHROIX-ZDUSSCGKSA-N 416.777 2.858 30 40 HFEB COc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2cccc(C(=O)O)c2)C(=O)N1C 4680970 QTKSKQMTMKDCJR-HZSHHLKBSA-N 413.455 2.984 30 40 HFEB Cc1cc(C)c(C#N)c(SCc2cccc(S(=O)(=O)N3CCOCC3)c2)n1 5643297 KKAGCGVYDZAQIS-UHFFFAOYSA-N 403.529 2.883 30 40 HFEB O=S(=O)(c1ccc(-c2csc(N/N=C/c3ccco3)n2)cc1)N1CCOCC1 27016840 PCJQCMVVKKBUEX-XDHOZWIPSA-N 418.500 2.870 30 40 HFEB CN(C)c1ccc(/C=c2/s/c(=C\C#N)n(CC(=O)c3ccc(Cl)cc3)c2=O)cc1 33734725 LEZLJQHAHXIXBD-UQXMHDGGSA-N 423.925 2.645 30 40 HFEB N#Cc1ccc(CN2CCN(C(=O)Nc3cccc(CN4CCOC4=O)c3)CC2)cc1 57984797 LNDUNDKMRQIRRY-UHFFFAOYSA-N 419.485 2.860 30 40 HFEB Cc1ccnc(NS(=O)(=O)c2ccc(NC3=CC(=O)C(=O)c4ccccc43)cc2)n1 102943020 BVNJUTIYJPUMGH-UHFFFAOYSA-N 420.450 2.804 30 40 HFEB CCOc1cc(/C=N/Nc2nc(=NCc3ccccc3)nc(N(C)C)[nH]2)ccc1O 408718029 CPKCPEAJBVDUQT-OEAKJJBVSA-N 407.478 2.522 30 40 HFEB CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc(Cl)c1O 4435031 ROCPNBZZAAHRMU-ZYSBLVPFSA-N 407.850 2.700 30 40 HFEB CCCCNC(=O)c1c(N)n(/N=C/c2ccc(O)c(O)c2)c2nc3ccccc3nc12 5030756 NQWNANZDPWNATA-BRJLIKDPSA-N 418.457 2.990 30 40 HFEB COc1cc(C#N)ccc1OCC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O 8273583 WDJDDLMLAKKNRD-UHFFFAOYSA-N 400.456 2.541 30 40 HFEB COc1cc(=O)[nH]c(SCC(=O)Nc2[nH]c(Cc3ccccc3)c(C)c2C#N)n1 12372018 DGPOADGJMFLMFT-UHFFFAOYSA-N 409.471 2.608 30 40 HFEB CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl 13133582 IASNCRPOIXCFAJ-IUTYPILCSA-N 400.953 2.983 30 40 HFEB Cc1cccc(C)c1NC(=O)CN(C)C(=O)C1CCN(c2ccc(C#N)cn2)CC1 14379191 ILHOCLCAOAHMEW-UHFFFAOYSA-N 405.502 2.884 30 40 HFEB COc1ccc(OC)c(/C=N/OCC(=O)Nc2cc(OC)c(OC)c(OC)c2)c1 15554556 GVZWXXKFRRGHRF-SRZZPIQSSA-N 404.419 2.719 30 40 HFEB CCOC(=O)[C@@H](C)Sc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2 19144425 SZBHORGVZOSENO-CYBMUJFWSA-N 405.520 2.685 30 40 HFEB CC1=CC(=O)C2=C(C)C[C@H](OS(=O)(=O)c3ccccc3)[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12 96610931 JNNHWIKHVVSJOP-ZQCVIMGFSA-N 402.468 2.804 30 40 HFEB CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1cccc(OC)c1 102678368 DFMPCQGGWDACQK-NNGLLJABSA-N 410.561 2.728 30 40 HFEB C=C(C)CN1C(=O)[C@]2(N[C@H](C)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)c2ccccc21 103010961 KNTDJJMNRXBLGP-QTHROWRDSA-N 401.466 2.602 30 40 HFEB CCOC(=O)[C@@H](C)n1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc21 409403562 ABVUPGWYQSAYGW-DYFWIGMVSA-N 405.454 2.906 30 40 HFEB Cc1ccc(NC(=O)CS[C@H](C)C(=O)OCC(=O)NC2(C#N)CCCC2)cc1 8039314 QOJWGHVRYAHHQO-OAHLLOKOSA-N 403.504 2.551 30 40 HFEB N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)NCCCc2ccccc2)CC1 12994795 ZWYSQAUWBDWIBC-UHFFFAOYSA-N 411.527 2.708 30 40 HFEB O=C1/C(=C/c2cc3ccccc3o2)Oc2c1ccc(O)c2CN1CCN(CCO)CC1 22807681 KGBSPUIQIAEBOS-HMAPJEAMSA-N 420.465 2.865 30 40 HFEB Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCC[C@@H]1c1nnc2ccccn12 25078855 QLZLUANPGAXORH-GOSISDBHSA-N 414.473 2.557 30 40 HFEB COc1ccccc1N1/C(=N\C(=O)c2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 101306767 MVPAXPYBSRXKFZ-RSBDWGPQSA-N 402.497 2.610 30 40 HFEB COc1cccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1O[C@@H](C)C(=O)O 409249207 SQACKSGPJKJFCQ-NTOSSWPYSA-N 404.335 2.810 30 40 HFEB COc1cc(NC(=O)N2CC[C@@H]3CN(c4ccc(C#N)cn4)C[C@@H]32)cc(OC)c1OC 1889202455 GYKFDYOPPYOMAS-WBVHZDCISA-N 423.473 2.722 30 40 HFEB COc1cc(C#N)c(NC(=S)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc1OC 1394908 XKJHBKVUAGMIKZ-UHFFFAOYSA-N 420.516 2.635 30 40 HFEB CC1(C)CC(=O)C2=C(C1)NC(=O)[C@]21C(C(=O)OC(C)(C)C)=C(N)Oc2ccccc21 4517110 GMYQQGWVUUWLOT-QHCPKHFHSA-N 410.470 2.602 30 40 HFEB C=CCNC(=S)N1CCN(c2nc3sc4c(c3c(=O)n2CC)CCCC4)CC1 12409875 OWCHZRYJWWLCMI-UHFFFAOYSA-N 417.604 2.539 30 40 HFEB CCOP(=O)(OCC)/C(=N\OC(=O)c1ccccc1Br)C(N)=O 33351927 ACGXWCFUHSBTCG-VBKFSLOCSA-N 407.157 2.671 30 40 HFEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OC 33936381 XDJVHMUKDGEJRE-QHLBDZCJSA-N 413.470 2.871 30 40 HFEB C=CCOc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 55722489 WDVVPKYRIGAXNO-UHFFFAOYSA-N 402.472 2.525 30 40 HFEB CS(=O)(=O)N1CCC[C@H](NC(=O)c2ccccc2Sc2ccccc2C#N)C1 60064833 NBNLAZXJJQSRQG-INIZCTEOSA-N 415.540 2.863 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cc1F 102747134 OCNOBUPMTDDZRU-LFVOPCPISA-N 413.449 2.603 30 40 HFEB CCOC(=O)COc1cc(/C=N\Nc2nc(C)cc(COC)c2C#N)ccc1OC 409210285 JTAHAIIYMJJWMW-KSEXSDGBSA-N 412.446 2.805 30 40 HFEB COc1cccc(/C=N/NC(=S)N/N=C/c2cccc(OC)c2OC)c1OC 1685031 SBZKDFUITZBPFC-HGEIODPWSA-N 402.476 2.553 30 40 HFEB C#CCN1C(=O)[C@@](O)(CC(=O)/C=C/c2ccco2)c2cc(Br)ccc21 4554131 YWUVPEIBRJNLCD-OVKVCFKUSA-N 400.228 2.882 30 40 HFEB COc1cc(CCC(=O)OCC(=O)NC2(C#N)CCCCC2)cc(OC)c1OC 5693235 KTPQWVLIISYCQV-UHFFFAOYSA-N 404.463 2.531 30 40 HFEB C=CCNS(=O)(=O)c1ccc(Br)c(C(=O)NCc2ccccc2)c1 8201535 UPCIQAYPZQVIQW-UHFFFAOYSA-N 409.305 2.843 30 40 HFEB Cc1cccc(Cn2c(N/N=C/c3ccccc3Cl)nc3c2c(=O)[nH]c(=O)n3C)c1 10103141 URUBNZDXKLKDLV-FOKLQQMPSA-N 422.876 2.879 30 40 HFEB CSCCC/N=C(/S)Nc1ccc(N2CCOCC2)cc1N1CCOCC1 13685319 WFLRJECWUDUANG-UHFFFAOYSA-N 410.609 2.811 30 40 HFEB COC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)Cn1cnc(C#N)n1 14144450 ORQHHXKWUQNTSX-UHFFFAOYSA-N 401.835 2.957 30 40 HFEB COc1cccc(N2/C(=N/C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 18009377 UAVUGLZLAAJSEN-LGCYAQKOSA-N 402.497 2.610 30 40 HFEB C#CCOc1ccc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1Cl 408564813 FVWMZLIUESSCQY-UQIDSAAFSA-N 411.845 2.874 30 40 HFEB COC(=O)c1ccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1 408741480 MFCIVCKUUICJEI-SBUZPKSBSA-N 415.858 2.893 30 40 HFEB O=C(COc1ccccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccccc1 409402767 GBLCMGJTXNRRAD-WWLNLUSPSA-N 415.449 2.845 30 40 HFEB O=C(COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)Nc1ccccc1 409408817 ZMOQXCCILGSOIO-KLDKWKSESA-N 415.449 2.845 30 40 HFEB CC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)[C@@]1(NC(=O)C1CCCCC1)C(F)(F)F 12402686 ZFEFYLCRSXFRPG-DNVCBOLYSA-N 416.440 2.868 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)c(O)c1 20309653 YADXQOUVELKDEN-KRWDZBQOSA-N 402.472 2.602 30 40 HFEB CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1 32634538 ADRWUSCLOFHOJL-BREGNPSQSA-N 417.350 2.851 30 40 HFEB COc1ccc([C@H]2[C@H](C(N)=O)N3C=Cc4ccccc4[C@@H]3C2(C#N)C#N)cc1OC 35828583 PIHDTVDPNVAXPG-PWRODBHTSA-N 400.438 2.716 30 40 HFEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F 101306154 XNIRJZDDCYCENJ-FBILQTODSA-N 422.478 2.809 30 40 HFEB Cc1ccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1F 101314575 JPHGWVQVLHMVNF-UGJKGHESSA-N 418.515 2.978 30 40 HFEB Cc1ccc(C(=O)CSC2=C(C(N)=O)[C@@H](c3ccccc3)[C@@H](C#N)C(=O)N2)cc1 102413774 GTWUPUKHMRYBNW-AEFFLSMTSA-N 405.479 2.661 30 40 HFEB CN(C)c1ncc(-c2ccc(C#N)cc2)c([C@H]2CCCN(C(=O)Cn3cccn3)C2)n1 257211857 CATLBTOZJWETAF-IBGZPJMESA-N 415.501 2.684 30 40 HFEB COC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3C=C(F)C4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 2362797514 HKDTXQUHTSSMDX-RIMBXOCGSA-N 410.457 2.805 30 40 HFEB CN(C[C@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2sccc2C#N)cc1 4325659 YSCJMSSEYXQILX-OAHLLOKOSA-N 405.501 2.672 30 40 HFEB C=CCN(CC(=O)Nc1ccc2c(c1)CCC2)S(=O)(=O)c1ccc(OC)cc1 8754763 VDEQZUYHEPBWOC-UHFFFAOYSA-N 400.500 2.999 30 40 HFEB N#Cc1cccnc1NCCNC(=O)[C@@H]1CC(c2ccc(Cl)cc2Cl)=NO1 84357899 NEFTXCXWYCGARE-INIZCTEOSA-N 404.257 2.981 30 40 HFEB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCC(C)C)C2=O)cc1OCC 409200724 ISPZXOVLKMGPTG-WQRHYEAKSA-N 416.499 2.906 30 40 HFEB COc1cc(N2CCCCC2)c(OC)cc1C=Nn1c(O)nc2ccccc2c1=O 409356360 MURXMSPPNSLDCN-UHFFFAOYSA-N 408.458 2.992 30 40 HFEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OC(=O)c1ccco1 409406888 DQASSGFJNRZWQA-KODHJQJWSA-N 406.394 2.648 30 40 HFEB N#CC1(C#N)[C@@H](c2cccc([N+](=O)[O-])c2)N[C@H](c2cccc([N+](=O)[O-])c2)C1(C#N)C#N 20828997 DJKNPVNYVZOFER-QZTJIDSGSA-N 413.353 2.956 30 40 HFEB O=C(/C=C\c1ccccc1)c1cc(CN2CCOCC2)c(O)c(CN2CCOCC2)c1 31870825 QIWRCEIMHKJKJJ-SREVYHEPSA-N 422.525 2.953 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2OC)c(C)c1 102520537 XIFGAMOEMFTWAN-JBCNATCCSA-N 424.497 2.996 30 40 HFEB C=CCOc1ccc(NC(=O)[C@@H](C)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1 220413338 ARMSKXJXGZRKCW-CQSZACIVSA-N 419.459 2.953 30 40 HFEB COc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1Br 222349386 GLOPETIXLBVFCT-YMMWELRQSA-N 401.260 2.845 30 40 HFEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1N=Cc1ccccc1I)[C@@H]1C[C@@H]31 408918267 IHWGBTCDSOIMNK-JKPJVAMOSA-N 418.234 2.678 30 40 HFEB CCCOc1c(I)cc(/C=N/NC(N)=S)cc1OCC 409071698 PAWQRSMXVDIRAK-LZYBPNLTSA-N 407.277 2.646 30 40 HFEB COc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc([N+](=O)[O-])c1O 980686 RPIGASDJIPXQQX-DNTJNYDQSA-N 400.416 2.841 30 40 HFEB C/C(=N\N=C1/NC(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S1)c1ccc(O)cc1 4872082 OQWCUWQQJUGXIA-BRUSPLQXSA-N 400.435 2.872 30 40 HFEB N#CC1(NC(=O)CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)CCCC1 5169197 PIWQXEGJOWCDNX-DEOSSOPVSA-N 416.481 2.629 30 40 HFEB COc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)ccc1OCc1ccccc1 6627959 PEJGFCSFZWSINY-LASGFXPTSA-N 413.455 2.670 30 40 HFEB CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N\S(=O)(=O)c1cccs1 11859822 TXHFPDZOEJFLRH-JPWUFHEYSA-N 423.541 2.786 30 40 HFEB Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)c(C)n1 13733717 HESYECZFIDKYIL-LJQANCHMSA-N 412.465 2.763 30 40 HFEB C[C@H](C#N)OC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 28117490 HQDGDIRAXAMMCS-CYBMUJFWSA-N 402.428 2.718 30 40 HFEB COc1ccc2c(c1)CC[C@@H](OS(=O)(=O)C[C@@]13CC[C@H](CC1=O)C3(C)C)C2=O 102958175 AAOLLBKWRGWTEW-ZVGUJKQYSA-N 406.500 2.935 30 40 HFEB CC(=O)OCC1=CO[C@H](OC(=O)CC(C)C)[C@@H]2C1=C[C@@H](OC(=O)CC(C)C)[C@]21CO1 118050035 BDIAUFOIMFAIPU-XYEHWOGUSA-N 422.474 2.662 30 40 HFEB biogenic CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1ccc(OCC#N)c(OC)c1 2773768 AAGYZRPYYGBFNV-FQEVSTJZSA-N 407.426 2.926 30 40 HFEB C=CCOc1ccc(NC(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)cc1 10336456 WRVJPRJWGZKPBB-UHFFFAOYSA-N 419.459 2.873 30 40 HFEB CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](C)C2)[C@@]12C(=O)N(CC(C)C)c1ccccc12 10339241 SWMMGQJPSYQXAV-LFPIHBKWSA-N 424.497 2.944 30 40 HFEB CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(O)cc3)NC2=O)cc1 12377996 LKIWGTTVTSGDOW-INIZCTEOSA-N 413.455 2.817 30 40 HFEB C#CCNS(=O)(=O)c1ccc(C(=O)N(C)Cc2ccc(Br)cc2)cc1 13019459 TWQAWPFJUSNZAE-UHFFFAOYSA-N 421.316 2.633 30 40 HFEB O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2)C1CCCCC1 102662768 KDXYRYJNXIPUTJ-MMHGPVSCSA-N 422.528 2.597 30 40 HFEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccc1F 102889044 YQXGZZBBNYXAEF-LFVOPCPISA-N 413.401 2.665 30 40 HFEB C=CCNC(=O)C1(Cc2ccccc2-c2cccc(C(=O)NCCO)c2)CCOCC1 257325957 WVEYQRAXNRLLLI-UHFFFAOYSA-N 422.525 2.717 30 40 HFEB N#Cc1c(N2CCN(CC(=O)N3CCCC3)CC2)nc(-c2ccccc2)c2c1CCC2 6759474 JOPCFDZUFDOQIB-UHFFFAOYSA-N 415.541 2.853 30 40 HFEB Cc1nn(CC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)c(=O)c(C#N)c1C 7384960 XLZKBPLKOOGSEV-HXUWFJFHSA-N 400.438 2.899 30 40 HFEB N#Cc1ccc(OCCOC(=O)c2ccccc2S(=O)(=O)N2CCCCC2)cc1 12215708 RGIFPJWEBZATHU-UHFFFAOYSA-N 414.483 2.969 30 40 HFEB CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C/c1cc(Cl)c(OC)c(OCC)c1)N2 16389191 BPXSARREAQQGCD-LCYFTJDESA-N 419.865 2.667 30 40 HFEB N#Cc1cccc(C(=O)Nc2ccc(Cl)cc2C(=O)N2CCC[C@H](C(N)=O)C2)c1 32925806 LGIOEFRDUOHVSW-HNNXBMFYSA-N 410.861 2.801 30 40 HFEB COc1ccc([C@@H]2[C@@H](C(N)=O)N3C=Cc4ccccc4[C@@H]3C2(C#N)C#N)cc1OC 35369365 PIHDTVDPNVAXPG-QHAWAJNXSA-N 400.438 2.716 30 40 HFEB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CN(CC#N)C2CC2)cc1 57996706 IQXNSYMEMGYISE-UHFFFAOYSA-N 404.536 2.566 30 40 HFEB COc1ccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 101318638 XEWMXWBCFDRJSC-XJUSPUEMSA-N 416.524 2.539 30 40 HFEB COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccccn1 102738591 WTEIZKDRZOMVCU-GHNGSUTGSA-N 415.877 2.727 30 40 HFEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)cc1 102878810 MHLIJCCWAKHZJF-NHFXJNLRSA-N 409.486 2.854 30 40 HFEB N/N=C1/C(=O)N(c2ccc(Cl)cc2Cl)C(=O)C(=O)[C@@H]1c1nc2ccccc2o1 104278000 MCQVCSPRKTXCTO-DZOGZAPRSA-N 417.208 2.675 30 40 HFEB C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 105347854 GOAQEOPMALZDEP-SQBGYHNJSA-N 416.524 2.756 30 40 HFEB C=CCSc1nnc(NC(=O)[C@H](C)N(c2ccc(C)cc2)S(C)(=O)=O)s1 223200200 RQGOPUKSNLVLQZ-LBPRGKRZSA-N 412.562 2.918 30 40 HFEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 409127668 QTBJNTPDMWNPTB-UHFFFAOYSA-N 415.515 2.624 30 40 HFEB C[C@@H](Oc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl)C(=O)O 409404732 LVZFITOALQRMIN-ZJRUXDJCSA-N 423.252 2.986 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(F)c2)cc1F 102751715 WXHZLBDUKUFMCP-WOOAAIBNSA-N 416.424 2.957 30 40 HFEB COc1ccc(-n2nnnc2SCC(=O)Nc2cc(Cl)ccc2C#N)cc1 3501779 NQAGMDJTLDZIMF-UHFFFAOYSA-N 400.851 2.927 30 40 HFEB CCO/C(C)=N/n1c2nc3ccccc3nc2c2c(=O)n(C[C@H]3CCCO3)c(C)nc21 5066380 XNAINMDVOLFLBG-NXYZXBHKSA-N 420.473 3.000 30 40 HFEB N#Cc1ccccc1NC(=O)COC(=O)C1CCN(C(=O)Nc2ccccc2)CC1 5212272 BTEDFXFUUKETTE-UHFFFAOYSA-N 406.442 2.984 30 40 HFEB COc1ccc(CCN2C(=O)C[C@H](C(N)=O)S/C2=N\c2ccccc2)cc1OC 13116815 UQAHWZRQVPQFNP-GLEDVZQVSA-N 413.499 2.753 30 40 HFEB C=CC(C)(C)[C@]12C[C@@H]3C(=O)N[C@H](CC(C)C)C(=O)N3[C@H]1N(C(C)=O)c1ccccc12 15218340 BMRZKNPRSPWNNW-NAOSLSSXSA-N 409.530 2.975 30 40 HFEB biogenic,in-vitro Cc1cc(C)nc(/N=C(\N)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)n1 15231457 ZRYKDYWOQFBBSJ-UHFFFAOYSA-N 415.479 2.557 30 40 HFEB COCCOc1cc([N+](=O)[O-])c(C(=O)OCc2ccc(C#N)cc2F)cc1OC 32860375 HISOFQAWFIJCLZ-UHFFFAOYSA-N 404.350 2.996 30 40 HFEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 101310909 ZEGLBVUTUCPPLZ-SFEXGQDGSA-N 404.488 2.670 30 40 HFEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@@H]2c2ccccc2)cc1 102869394 PSXZDLHHKQJHSH-YDJIHCHBSA-N 411.454 2.516 30 40 HFEB CC(=O)Nc1ccc(/C=N\N2CCN(/N=C\c3ccc(NC(C)=O)cc3)CC2)cc1 104084489 FQDZUNHXALYAAI-MPKYGIEOSA-N 406.490 2.589 30 40 HFEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(C)(=O)=O)cc1Cl 222514642 STESRGSGVHKFHN-UHFFFAOYSA-N 421.906 2.904 30 40 HFEB C=CCSc1nnc(NC(=O)[C@H](C)N(c2cccc(C)c2)S(C)(=O)=O)s1 225701644 PYJGLRHQHJMDCN-LBPRGKRZSA-N 412.562 2.918 30 40 HFEB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(C#N)c2)cc1Cl 226061667 MUZDPCWGLYXMEU-UHFFFAOYSA-N 407.879 2.870 30 40 HFEB COCc1c(Br)c(C)n(CC(=O)Nc2ccc(OC)cc2)c(=O)c1C#N 409371330 HNMSHLGOPCKQQI-UHFFFAOYSA-N 420.263 2.585 30 40 HFEB C=CCNc1cc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ccc1[N+](=O)[O-] 4741015 BTWXJWKWFITADH-UHFFFAOYSA-N 420.466 2.843 30 40 HFEB O=C(Cc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 5206407 SMJKNEGAJIZQIQ-HTSCIXTASA-N 400.525 2.526 30 40 HFEB O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccccc1Cl)c1cccs1 9329199 SIJLGZFLXMIHNE-INIZCTEOSA-N 407.875 2.989 30 40 HFEB CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc(Cl)c1O 13147407 ROCPNBZZAAHRMU-YRXQGLPXSA-N 407.850 2.700 30 40 HFEB COc1ccc(N2/C(=N/C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 17837461 XPAKYDGYMHSJPD-CMQBPOAVSA-N 408.545 2.877 30 40 HFEB COc1cc(/C=C/C(=O)NCC#CCN2CCc3ccccc3C2)cc(OC)c1OC 70641612 ORUSLKPVRPGQKD-ZHACJKMWSA-N 420.509 2.904 30 40 HFEB COC(=O)[C@H](C)Oc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Cl 409350964 VHVMLRMYVCZCNG-NSHDSACASA-N 401.806 2.578 30 40 HFEB CC[C@@H]1CCc2nc(SCC(=O)NCC(=O)O)c(C#N)c(C(F)(F)F)c2C1 8382622 PYLSCMCTGFQTFF-SECBINFHSA-N 401.410 2.780 30 40 HFEB O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccccc2F)/C1=C(\O)c1cccs1 8996818 OZQFFBORKFYMFI-GHNGSUTGSA-N 416.474 2.641 30 40 HFEB N#Cc1c(SCC(=O)N2CCCCC2)nc(N2CCOCC2)c2c1CCCC2 20573784 DZPZOJKGGZSTQN-UHFFFAOYSA-N 400.548 2.773 30 40 HFEB O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1)c1ccccc1 32507301 CFVBDASXBSZZRB-GFGLJSBJSA-N 404.488 2.737 30 40 HFEB CCCCn1c(N)c(N(Cc2cn3ccccc3c2C#N)CC(C)C)c(=O)[nH]c1=O 32825343 DLYGRZWFYNTGSP-UHFFFAOYSA-N 408.506 2.706 30 40 HFEB CCN1C(=O)/C(=N/NS(=O)(=O)c2ccc(C)cc2)c2cc(Br)ccc21 59397888 RRQJAOXLQRITMF-KNTRCKAVSA-N 422.304 2.807 30 40 HFEB COc1ccc(/C=N/N(C)C2=NS(=O)(=O)c3ccccc32)cc1Br 95481827 NFEWGABUNXXOFU-VCHYOVAHSA-N 408.277 2.873 30 40 HFEB O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F 101306056 LDLHRFMOSXOOPC-OOADYSHXSA-N 420.487 2.506 30 40 HFEB Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccccc1F 102491598 HWTVGXOWXSUWTH-ASBZNUFUSA-N 422.460 2.765 30 40 HFEB Cc1c(/C=C2/NC(=O)N(CC(=O)O)C2=O)c2ccccc2n1Cc1ccccc1C#N 408592632 NBHDWEVDUFFJOQ-VXLYETTFSA-N 414.421 2.847 30 40 HFEB C=CCOc1ccccc1/C=C1/SC(=S)N([C@@H](CCC(=O)O)C(=O)O)C1=O 6856095 XBQJAMZZRXJCPM-LQELWAHVSA-N 407.469 2.771 30 40 HFEB N#Cc1ccc(COC(=O)CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 9202338 JWBHFBVSBNUMRA-UHFFFAOYSA-N 412.389 2.989 30 40 HFEB N#Cc1ccccc1CSCCNC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3 12922610 WQAANOROZDURQS-UHFFFAOYSA-N 404.495 2.878 30 40 HFEB Cn1c(-c2ccccc2)c(/C=N/NC(=S)NCCN2CCOCC2)c2ccccc21 21555221 DLSWWAQTWTUEDB-KOEQRZSOSA-N 421.570 2.976 30 40 HFEB Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2c(C)oc3ncn(C)c(=O)c23)c1 32747440 VTAFAHCHZLSCFX-UHFFFAOYSA-N 422.441 2.555 30 40 HFEB O=S(=O)(Cc1noc2ccccc12)/N=C(\O)CCc1nc(-c2ccccn2)no1 40153195 AUHADLJFNFRUMH-UHFFFAOYSA-N 413.415 2.692 30 40 HFEB O=C1C(=O)N(CCO)[C@@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccc(Cl)cc1 102578100 YFGVARWUHQYAFB-UYTDBDHRSA-N 402.790 2.662 30 40 HFEB O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccccn2)/C1=C(\O)c1ccc(F)cc1 102805169 DMIAGCYPCOKRNB-WOOAAIBNSA-N 406.417 2.929 30 40 HFEB N#Cc1ccc(CN2CCC(NC(=O)CC3(Cn4cnnn4)CCCCC3)CC2)cc1 524734481 JQTNESHYEOYING-UHFFFAOYSA-N 421.549 2.666 30 40 HFEB COCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccccc1C)C1=C(N2)c2ccccc2C1=O 3646338 BHEYAFMVACVIAC-KRWDZBQOSA-N 415.449 2.656 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)cc1Cl 5576892 SARKDSVKGANWJP-GHNGSUTGSA-N 415.877 2.727 30 40 HFEB C=CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2cc(C)n(CC=C)c2C)c1 6433704 CQBRHQJUDDUUDN-UHFFFAOYSA-N 416.499 2.795 30 40 HFEB NC(=O)NC(=O)[C@H]1CC(=O)N(Cc2ccc(F)cc2)/C(=N/c2ccc(F)cc2)S1 15305079 PLVAULFRNIVDBE-GUYLDNPGSA-N 418.425 2.682 30 40 HFEB O=C(COc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F 15894396 LDLHRFMOSXOOPC-WFJJUKAGSA-N 420.487 2.506 30 40 HFEB Cc1ccc2c(c1)N(Cc1cccc(C#N)c1)N=C(C(=O)N1CCCC1)S2(=O)=O 49402657 OFQDCRLNQKJJRM-UHFFFAOYSA-N 408.483 2.597 30 40 HFEB N#Cc1cccc(S(=O)(=O)c2cnc3cc(C#N)ccc3c2N2CCC[C@H]2CO)c1 71775259 MDBCSDRTSONSQD-KRWDZBQOSA-N 418.478 2.772 30 40 HFEB COc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-] 409407596 MXNSKYSKCQFTDE-TXFQPVFDSA-N 420.219 2.507 30 40 HFEB CCOC(=O)COc1ccc2ccccc2c1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409408361 PZXAYYATIPJEFC-WWLNLUSPSA-N 418.449 2.923 30 40 HFEB C=CCN1C(=O)N[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C(C(=O)OCCOC)=C1C 7551010 XSEOAPQHDVVYQX-INIZCTEOSA-N 409.826 2.964 30 40 HFEB COc1ccc(Cl)cc1C(=O)N1CCN(CCn2c(C)c(C)c(C#N)c2N)CC1 23990100 SEHCFTYARWWPNX-UHFFFAOYSA-N 415.925 2.679 30 40 HFEB CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 100937709 PCKQUHNCGYSCAW-OJVXUPTESA-N 417.350 2.707 30 40 HFEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)cc1 102931498 LVYYRMWLZCTCGP-MRJHHRETSA-N 421.497 2.534 30 40 HFEB N#CCc1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(Br)cc2)cc1 224732585 AOYMOXZNPVPHQM-UHFFFAOYSA-N 409.261 2.795 30 40 HFEB COc1ccc(OC)c(/C=N/Nc2nc3nonc3nc2Nc2ccccc2F)c1 408973251 KUTDWBZZBXNQNB-UFFVCSGVSA-N 409.381 3.359 30 40 HFEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)O)c1 409277202 AHYMRKDGSZUYRB-UHFFFAOYSA-N 416.231 2.813 30 40 HFEB Cc1cc(C)n([C@@H](CNC(=O)C(=O)Nc2cc(Cl)ccc2C#N)c2ccco2)n1 575613447 HQMVBFVMLQQLLY-KRWDZBQOSA-N 411.849 2.962 30 40 HFEB O=C(O)CSC1=C/C(=N\S(=O)(=O)c2ccc(F)cc2)c2ccccc2C1=O 5555533 XKMVHIRIVMAPSK-HMMYKYKNSA-N 405.428 2.902 30 40 HFEB O=C(C[C@H]1S/C(=N\C[C@H]2CCCO2)NC1=O)Nc1ccc(OC(F)(F)F)cc1 8295056 SJPHBHUCKVGHQJ-CHWSQXEVSA-N 417.409 2.680 30 40 HFEB Cc1ccc(C(=O)N[C@@H](C(=O)OCC(=O)[C@H](C#N)c2nc(C)cs2)C(C)C)cc1 9534245 OYISRHLOTUVIBZ-FUHWJXTLSA-N 413.499 2.934 30 40 HFEB Cc1cc(C)n(CCNC(=O)c2ccc(-n3cccn3)c(C#Cc3cccnc3)c2)n1 19574281 UXSFFPVPWFJACB-UHFFFAOYSA-N 410.481 2.910 30 40 HFEB COc1ccc(-c2nc(SCC(=O)NCCc3ccccc3)[nH]c(=O)c2C#N)cc1 30587729 DOFMFMDHQROJHE-UHFFFAOYSA-N 420.494 2.768 30 40 HFEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 102496911 ZATHXPRYRPSEOT-SELCWUDQSA-N 412.398 2.672 30 40 HFEB C=CCOc1ccc(CN(C)C(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)cc1 8023612 QVHCNJYSTBGTBP-UHFFFAOYSA-N 421.497 2.767 30 40 HFEB Cc1c(-n2nnnc2SCc2cccc(C#N)c2)c(=O)n(-c2ccccc2)n1C 12971804 NGQUSCAPIAYDQA-UHFFFAOYSA-N 403.471 2.624 30 40 HFEB Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c(C)n1C(C)C 12918935 QYBYMTCCGWOPKN-UHFFFAOYSA-N 414.531 2.704 30 40 HFEB Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)c(C)n1 13692170 XLAAQFMZFJNDSI-KRWDZBQOSA-N 400.504 2.685 30 40 HFEB O=C(Cc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 5246478 JPLHRNTYXKCMOO-OVGZCAFISA-N 404.488 2.670 30 40 HFEB CCCCCCCCCCn1c(SCC(=O)O)nc2c1c(=O)n(C)c(=O)n2C 1797202 VTMGWIGRYYAKHT-UHFFFAOYSA-N 410.540 2.751 30 40 HFEB Cc1ccc(S(=O)(=O)ON=C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 4014209 BQBHZSXLZHHZCW-UHFFFAOYSA-N 408.501 2.541 30 40 HFEB O=C1N(C[C@@H]2CO2)[C@H](c2ccccc2)N2C(=O)N(C[C@@H]3CO3)[C@H](c3ccccc3)N12 4728703 JNKSXJHURXOFMG-ZRNYENFQSA-N 406.442 2.572 30 40 HFEB O=C1Nc2ccccc2/C1=N\Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 5201056 DVVHDAGKOWXUSD-UHFFFAOYSA-N 406.494 2.621 30 40 HFEB O=c1c(/C=N/n2cnnc2)c(Sc2nc3ccccc3s2)nc2ccccn12 5447474 BVABJJRDIRKDAI-ZVBGSRNCSA-N 405.468 2.929 30 40 HFEB N#Cc1ccc(NC(=O)CN2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)cc1 7251929 PCZSNZLDUDWZNS-OAQYLSRUSA-N 404.470 2.777 30 40 HFEB C=CCNc1nc(C(=O)O[C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cs1 10071787 NFJXEUPRLPLYMD-SNVBAGLBSA-N 406.420 2.842 30 40 HFEB N#CCn1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c2ccccc21 409216567 MHDTZXCNIYBQRS-WOJGMQOQSA-N 417.400 2.835 30 40 HFEB C=CCOc1ccc(-c2nc3s/c(=C\c4cccc(OC(C)=O)c4)c(=O)n3n2)cc1 16736471 XNPGTGOJQDLAEX-UYRXBGFRSA-N 419.462 2.856 30 40 HFEB C=CCn1c(S[C@@H](C)C(=O)NC[C@@H]2CCCO2)nnc1-c1ccccc1OC 21456233 FZKPTYLERYVBRN-GJZGRUSLSA-N 402.520 2.916 30 40 HFEB COc1ccccc1N1/C(=N\C(=O)Cc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 101306785 KHDJTHZFDMWGCW-AUSANRGPSA-N 416.524 2.539 30 40 HFEB Cc1cc(Nc2ncc(C#N)s2)ncc1C[C@H]1COCCN(C(=O)N(C)C)C1 257247544 IZLFOJFCGHDDAK-CQSZACIVSA-N 400.508 2.634 30 40 HFEB COc1ccc(C2=NN(C(=O)COc3ccccc3C#N)[C@](O)(C(F)(F)F)C2)cc1 408563313 LBZHPSYKSDJSNL-LJQANCHMSA-N 419.359 2.833 30 40 HFEB NS(=O)(=O)c1ccc(/N=C\c2ccc(OCC(=O)NC3CCCCC3)cc2)cc1 408800545 PNKBLAHRFODQLH-UCQKPKSFSA-N 415.515 2.912 30 40 HFEB O=C(Cc1ccc(F)cc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 5205254 ZEGLBVUTUCPPLZ-NMQZXRHPSA-N 404.488 2.670 30 40 HFEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)cc1 6812709 IDFXBTYWNZIMPK-NHFXJNLRSA-N 407.470 2.630 30 40 HFEB N#Cc1ccccc1NC(=O)CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21 7251788 PSMLNOIXXQXESV-NRFANRHFSA-N 404.470 2.777 30 40 HFEB COc1cccc(/C=C2/S/C(=N/Nc3nc(C)c(C(C)=O)s3)NC2=O)c1O 17223135 VDFVWDUGQMWNGL-KPKJPENVSA-N 404.473 2.955 30 40 HFEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)cc1 20231674 CXXCNHPCJLHSFM-HXUWFJFHSA-N 407.470 2.786 30 40 HFEB O=C(CCn1nc(O)c2ccccc2c1=O)Nc1cccc(C#Cc2ccccn2)c1 23881687 UIACELPGZPIOOB-UHFFFAOYSA-N 410.433 2.926 30 40 HFEB COCCN(C)C[C@H]1CCCN1CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 72308626 BDUZLQDVHMECNN-HZPDHXFCSA-N 404.580 2.726 30 40 HFEB CCc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCOCCO)cc1 102892438 UKRJCALJZDTXLN-GHNGSUTGSA-N 401.484 2.741 30 40 HFEB C/C(=N/N)[C@H](CN1CCOCC1)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 104296271 COLVBLXTZSBAMV-UKMLSDDSSA-N 421.497 2.914 30 40 HFEB C=CCNC(=O)N1CCC(O)(c2csc(CN3CCc4ccccc4C3)n2)CC1 225474199 NXXGFVXPLYWMBL-UHFFFAOYSA-N 412.559 2.880 30 40 HFEB biogenic,in-vitro C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCCCC)C2=O)cc1OC 409215320 XLHUZVHZAGGEKX-ATVHPVEESA-N 402.472 2.660 30 40 HFEB N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)/c1=N/C(=O)c1ccco1 9090263 LEDKRUIOYVYAFJ-SZXQPVLSSA-N 421.416 2.903 30 40 HFEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2cccs2)cc1 9358383 PFEOGIWYQOJPJE-GOSISDBHSA-N 417.483 2.734 30 40 HFEB CCOC(=O)CCc1c(C)nc(/N=C(\N)Nc2cccc(C(F)(F)F)c2)[nH]c1=O 13634127 ZEIIRVBPMDBCJM-UHFFFAOYSA-N 411.384 2.651 30 40 HFEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1)C1CCCCC1 15894526 UUUCCPYXRWZLNW-MYLWSRITSA-N 406.573 2.906 30 40 HFEB N#Cc1cccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3sccc32)c1 57428913 YDKZGDOSMOUNSX-UHFFFAOYSA-N 402.435 2.724 30 40 HFEB C#CCn1cc(CN2[C@@H]3CC[C@@H]2CC(O)(Cn2nc(C)ccc2=O)C3)c2ccccc21 100737775 KFINCWVPZJLDGF-NHCUHLMSSA-N 416.525 2.698 30 40 HFEB C=CCn1c(=N)c(C(=O)NCc2ccc(C)cc2)cc2c(=O)n3cccc(C)c3nc21 100861139 BJGMNIIIOPQQAU-UHFFFAOYSA-N 413.481 2.862 30 40 HFEB COC(=O)c1ccccc1C1=C(O)C(=O)C(c2ccccc2C(=O)OC)=C(O)C1=O 104181708 NKTWMNPYKQOAMM-UHFFFAOYSA-N 408.362 2.650 30 40 HFEB COc1ccc(C)cc1N([C@H](C)C(=O)Nc1ccc(CC#N)cc1)S(C)(=O)=O 220334312 MKHWIAZRHWQLJV-OAHLLOKOSA-N 401.488 2.863 30 40 HFEB Cc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)n1-c1cccc(C(=O)O)c1 409410057 YKLQUEFHIBGRPG-HZVDNRATSA-N 403.438 2.933 30 40 HFEB COC(=O)C[C@H](c1ccccc1)c1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O 524731343 UCXIZTTYIWLXNU-SQFNAUOLSA-N 409.438 2.836 30 40 HFEB biogenic CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc(Cl)c1O 4435041 ROCPNBZZAAHRMU-RDGWCUKFSA-N 407.850 2.700 30 40 HFEB O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 5241558 SKMQESPWVCRPOH-DQBSXFRDSA-N 414.552 2.916 30 40 HFEB CCNC(=O)COc1ccc(/C=C/C(=O)c2ccc(N3CCOCC3)cc2)cc1OC 6342227 KOKNVXKHQHTLOX-ONNFQVAWSA-N 424.497 2.943 30 40 HFEB Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccs1 13684611 YEHCBXPFZXVDPI-QGZVFWFLSA-N 402.520 2.628 30 40 HFEB Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)c(C)n1 13692171 XLAAQFMZFJNDSI-QGZVFWFLSA-N 400.504 2.685 30 40 HFEB COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)c1 20029367 UMQAODJLBOZHLS-NRFANRHFSA-N 422.481 2.606 30 40 HFEB Cc1oc(-c2nc(C#N)c(N3CCOCC3)o2)cc1S(=O)(=O)N1CCCCCC1 40286295 YZAGICJJZHMJTJ-UHFFFAOYSA-N 420.491 2.516 30 40 HFEB CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c(C#N)c1C 2659005 PYQAIQMDYIUCAH-UHFFFAOYSA-N 421.500 2.608 30 40 HFEB N#CC1(NC(=O)COC(=O)COc2ccc3c4c(c(=O)oc3c2)CCC4)CCCCC1 9691300 OSXYXQNJUSXGGW-UHFFFAOYSA-N 424.453 2.546 30 40 HFEB C=CCOc1ccc(C(=O)N2CCC(c3nnsc3S(C)(=O)=O)CC2)cc1 12121421 ISRPWBXLTBYVRF-UHFFFAOYSA-N 407.517 2.526 30 40 HFEB N#C[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)NC12CCCC2 14608387 KKGPKCHLLNEEPD-INIZCTEOSA-N 405.424 2.766 30 40 HFEB CNC(=N)N/N=C(/C)c1ccc2sc3ccc(/C(C)=N/NC(=N)NC)cc3c2c1 17125805 XCSSSGMWRCNFBK-UIXGLJBASA-N 408.535 2.990 30 40 HFEB O=C1CN(C/C(O)=N/c2nnc(C(c3ccccc3)c3ccccc3)s2)CCN1 19718730 RCXYHUKRHJXXLT-UHFFFAOYSA-N 407.499 2.738 30 40 HFEB C=CCN(C(=O)CN(C)S(=O)(=O)c1cccs1)c1nc2c(s1)CCCC2 21385785 YWZQWQMDNHTVCL-UHFFFAOYSA-N 411.574 2.923 30 40 HFEB COc1ccc(C(=O)OCCCC#N)cc1S(=O)(=O)N(C)Cc1ccccc1 21838153 MHRJHBWBYKEQRX-UHFFFAOYSA-N 402.472 2.976 30 40 HFEB N#Cc1ccc(C(=O)NCCN2CCN(c3nc4ccc(F)cc4s3)CC2)cc1 56949760 ZTOJHAHYTWGMGJ-UHFFFAOYSA-N 409.490 2.859 30 40 HFEB CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 118917853 YQRNSFDWVLAWQX-RWWZUALXSA-N 420.477 2.509 30 40 HFEB COC(=O)C[n+]1ccc2cc(OC)c(OC)cc2c1Cc1ccc(OC)c(OC)c1 3124479 MRVOPJXZWPBQBB-UHFFFAOYSA-N 412.462 2.926 30 40 HFEB COc1ccc(N2/C(=N/C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 6658462 PXBCYXZHSKNXFP-WWLIHPJQSA-N 402.925 2.606 30 40 HFEB C=CCN1C(SCc2ccc(Br)cc2)=N[C@H]2CS(=O)(=O)C[C@H]21 9303976 LWHWHHOTVOSFBI-UONOGXRCSA-N 401.351 2.706 30 40 HFEB C=CCn1c(S)nnc1-c1sc(NC(=O)[C@H]2COc3ccccc3O2)nc1C 12787070 XURZIZWHEAMBSC-CYBMUJFWSA-N 415.500 2.963 30 40 HFEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1)c1cccc([N+](=O)[O-])c1 13041544 FFWFIOHYGYBJES-LHANULRTSA-N 417.468 2.510 30 40 HFEB Cc1ccc(CN2CC3(C2)OC(=O)N2CCN(Cc4ccccc4)C[C@H]23)cc1C#N 1549162391 PQBQNGDQLRUGRU-QFIPXVFZSA-N 402.498 2.758 30 40 HFEB Cc1cc(OCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)ccc1Cl 7159362 MPYKXZHQFHERQR-UHFFFAOYSA-N 403.778 2.989 30 40 HFEB CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc([N+](=O)[O-])o2)c([N+](=O)[O-])c1 12561431 RRZGRSAAFGXFHC-MHWRWJLKSA-N 411.396 2.573 30 40 HFEB N#Cc1cccc(C(=O)Nc2ccc(Cl)cc2C(=O)N2CCC[C@@H](C(N)=O)C2)c1 32925804 LGIOEFRDUOHVSW-OAHLLOKOSA-N 410.861 2.801 30 40 HFEB COC(=O)[C@@]1(C)C(=O)C=C[C@]2(C)c3c(O)cc(C(C)C)cc3[C@H](O)[C@@H](OC(C)=O)[C@@H]21 72320280 ROWKODQLOIEBHL-SSQPMERFSA-N 416.470 2.686 30 40 HFEB biogenic,in-vitro N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 101314470 BLIARWDFBKRXQB-CGXJIKNUSA-N 404.300 2.508 30 40 HFEB C=CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 225040183 QOPIYIATOQFUGE-UHFFFAOYSA-N 406.416 2.528 30 40 HFEB O=C(O)c1cc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)ccc1O 408739878 BHDRWYGCUKCUQE-GNZXAGPDSA-N 417.830 2.510 30 40 HFEB CCc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OCC#N)c(OC)c3)C2=O)cc1 408987994 QBQDOHDWWQQIOB-ATVHPVEESA-N 405.410 2.826 30 40 HFEB N#Cc1ccc(S(=O)(=O)N2CCC(n3nc(-c4ccccc4)ccc3=O)CC2)cc1 1775971467 OWMHXCKXIACHGN-UHFFFAOYSA-N 420.494 2.808 30 40 HFEB CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)cc1OC 2245109 CKMCSSIATOLUIL-QGZVFWFLSA-N 403.431 2.567 30 40 HFEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(O)c1 4786635 YPPCRLBAFFEXIQ-LLSQANQASA-N 413.470 2.957 30 40 HFEB C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O 7325455 GQYSJEJOAQEVPJ-UHFFFAOYSA-N 413.499 2.702 30 40 HFEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(C)cc(Br)cc1C 8994265 BLJHZAYEPKRTGQ-RGHHBTPQSA-N 417.350 2.687 30 40 HFEB Cc1ccc(-c2n[nH]c(/N=C(\O)CN(C)S(=O)(=O)c3ccc(F)cc3)n2)cc1 12815155 FTLUXXDGLAJISX-UHFFFAOYSA-N 403.439 2.828 30 40 HFEB CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\S(=O)(=O)c1ccccc1 13843556 PLQSNAATUVDBKA-XOMICKMZSA-N 417.512 2.724 30 40 HFEB C=C(C)CN1C(=O)[C@]2(N[C@@H](C)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccccc21 15319921 GZGMLSAYZDFQMJ-NQOWGVLHSA-N 415.493 2.598 30 40 HFEB N#Cc1ccc(CN2CCN(CC(=O)Nc3ccc(CN4CCCC4)cc3)CC2)cc1 32759434 WZBURYHZKSJNHN-UHFFFAOYSA-N 417.557 2.910 30 40 HFEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)O[C@@H](C)C(=O)N1CCCc2ccccc21 32860302 VPWJKUZXHOZVRG-INIZCTEOSA-N 407.470 2.707 30 40 HFEB CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)c(Cl)c1 36638750 DSHWCQRIJHALJA-LOFRJLRMSA-N 416.952 2.996 30 40 HFEB O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccccc2)/C1=C(\O)c1ccccc1 102498728 TVSIIKYBDBTSAP-JBCNATCCSA-N 406.482 2.831 30 40 HFEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OC)c(C)c2OC)C1=O 409080309 MZJFOJMUPVGCEZ-UVTDQMKNSA-N 405.472 2.970 30 40 HFEB CN1C[C@@H](C(=O)N2CCN(c3ccc(C#N)cc3)CC2)[C@@H]2COc3ccc(F)cc3[C@@H]21 1772595929 TUPVMKAMSBPNSW-GIWBLDEGSA-N 420.488 2.657 30 40 HFEB C=C(C)Cn1c(=O)c2c(nc3n(-c4cc(Cl)ccc4OC)c(C)cn23)n(C)c1=O 4386479 QCGDTBULVVNATD-UHFFFAOYSA-N 413.865 2.685 30 40 HFEB CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 5270485 MGUGJAZVTNILAM-SDKJVGCKSA-N 406.451 2.963 30 40 HFEB C=CCn1c(SCC(=O)N2CC(=O)NC(=O)C23CCCCC3)nc2ccccc21 8483273 NIFCZGWUAUWDEK-UHFFFAOYSA-N 412.515 2.502 30 40 HFEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)cc1 17138789 DDTSEPHMPZVVHH-NRFANRHFSA-N 406.482 2.906 30 40 HFEB C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CN(C(=O)C(C)C)CCO1 19085879 QVIXPDQYJMVQPY-DEOSSOPVSA-N 407.514 2.847 30 40 HFEB N#CCSc1ccccc1NC(=O)COC(=O)C[C@H]1Oc2ccccc2NC1=O 24091836 FTGBFOHRKLXXJF-MRXNPFEDSA-N 411.439 2.574 30 40 HFEB C[C@H](C#N)Sc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1 32739684 LVYLXUMLKHSPHO-MRXNPFEDSA-N 402.545 2.592 30 40 HFEB CC1CCN(C(=O)C2=NN(Cc3cccc(C#N)c3)c3ccccc3S2(=O)=O)CC1 49402543 USLYCJCRDWTXAR-UHFFFAOYSA-N 422.510 2.924 30 40 HFEB Cc1c(N2CCN([C@@H](C(N)=O)c3ccc(Cl)cc3)CC2)cc(C#N)cc1[N+](=O)[O-] 95353030 IEHKGCGULQRRLL-LJQANCHMSA-N 413.865 2.777 30 40 HFEB C=CCSc1nnc(NC(=O)[C@H](C)N(c2ccccc2F)S(C)(=O)=O)s1 223290302 JLAINQFHWHMBAV-JTQLQIEISA-N 416.525 2.749 30 40 HFEB Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1B1OC(C)(C)C(C)(C)O1 309615063 QWZVRXWTKLDDTM-UHFFFAOYSA-N 403.332 2.746 30 40 HFEB CCNC(=S)N/N=C/c1ccc(OCC(=O)Nc2ccc(C)cc2)c(OC)c1 409370988 BQLZWRCAXDRELL-WSDLNYQXSA-N 400.504 2.839 30 40 HFEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cccc(C#N)c3)nnc12 3599502 NEFLQOCUGQCGPG-UHFFFAOYSA-N 416.466 2.833 30 40 HFEB CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\S(=O)(=O)c1cccs1 11859823 TXHFPDZOEJFLRH-HDRCJFCASA-N 423.541 2.786 30 40 HFEB C[C@@H]1CCC[C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)[C@@H]1C 12927063 KJWHQLKNOOVRKN-GPMSIDNRSA-N 403.548 2.900 30 40 HFEB Cc1noc(C)c1CCC(=O)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N 25162076 GBUVDSFYRVFIOT-UHFFFAOYSA-N 410.453 2.752 30 40 HFEB O=C(C[C@H]1NC(N/N=C/c2ccccc2O)=NC1=O)Nc1ccc(Cl)cc1Cl 71282756 WYPKLOJSPNXGAZ-SCDDIDHTSA-N 420.256 2.506 30 40 HFEB COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccco1 102753074 ACPBWDBZNLIWIM-GHNGSUTGSA-N 402.422 2.801 30 40 HFEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(OCC)c1O 409072633 JZVMWUGONPPUJW-GZTJUZNOSA-N 408.410 2.891 30 40 HFEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(Br)c1 409143413 CANFZLGKCLHGLC-AWEZNQCLSA-N 408.248 2.922 30 40 HFEB N#Cc1ccc(N2C[C@H]3CN(C(=O)Cc4ccccc4Br)C[C@@H]3C2)nc1 1888881906 LMFBJARGOZSEOO-IRXDYDNUSA-N 411.303 2.853 30 40 HFEB Cn1c(N/N=C/c2ccccc2Cl)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C 8996189 DBVYPMMWGSBYRR-FSJBWODESA-N 422.876 2.581 30 40 HFEB Cc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2-c2ccc(Cl)cc2)cc1 33674557 TYHOSXFUXNNSOO-SSDVNMTOSA-N 408.849 2.820 30 40 HFEB COC(=O)C1=C(C)N/C(=C/c2ccc(OCC(=O)Nc3ccccc3OC)cc2)C1=O 100277322 HPCZYJDBJOXRCV-LDADJPATSA-N 422.437 2.673 30 40 HFEB CC1(C)[C@@H](C(=O)O)CC[C@@]1(C)/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O 100363410 SRVFKTQXNGPLQT-ATBXXNSXSA-N 408.367 2.883 30 40 HFEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc(Br)c1OC 104118442 MSLUNDCOWFODSO-BLGMEHLJSA-N 419.275 2.997 30 40 HFEB CN(CCN1CCCC1)CC(C)(C)CN(C)[C@H]1CCN(c2sccc2C#N)C1=O 108150350 GBILJLCFBSCZGB-IBGZPJMESA-N 417.623 2.711 30 40 HFEB CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@]34O[C@@H]4C[C@@]21C 118936642 QEBOBFQKUHEXGB-FCZNNESMSA-N 402.487 2.513 30 40 HFEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1cccc(I)c1)[C@@H]1C[C@@H]31 1529454223 JSRVZBZGVHNOBG-SVABIKKMSA-N 418.234 2.678 30 40 HFEB N#CCCn1cc(/C=C/C(=O)N2C[C@H](C(N)=O)Oc3ccccc32)c2ccccc21 6822667 JWCDVLIUEGRHOP-RQWLHQTBSA-N 400.438 2.848 30 40 HFEB CNC(=O)c1ccc(CN(Cc2ccco2)S(=O)(=O)c2cccc(C#N)c2)cc1 12853344 YKWBYQWKFFGDEI-UHFFFAOYSA-N 409.467 2.902 30 40 HFEB CCCc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1 13058312 WVFPDRWYAJBCND-UHFFFAOYSA-N 421.544 2.911 30 40 HFEB COc1ccc(/C=N\OCc2nc3c4c5c(sc4ncn3n2)CN(C)CC5)cc1 13535304 ZIXJZUJRHVBUOG-AFPJDJCSSA-N 408.487 2.886 30 40 HFEB O=S1(=O)C[C@H](N2CCOCC2)C2=C(O1)c1sc(-c3ccccc3)nc1CC2 31771780 PUVHZQOWCLHURM-INIZCTEOSA-N 404.513 2.528 30 40 HFEB CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)Nc1ccc(N2CCC(O)CC2)c(C#N)c1 79067070 PCLSYDIEJOXLBX-LJQANCHMSA-N 414.506 2.857 30 40 HFEB CCOC(=O)COc1ccc(Cl)cc1C=Nn1c(O)nc2ccccc2c1=O 409364662 XUZDHMBVIPWSJY-UHFFFAOYSA-N 401.806 2.580 30 40 HFEB O=C(Cc1cccs1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 9487498 AFZSKSQNBLSWNO-YUMLTWSLSA-N 424.544 2.727 30 40 HFEB CC(C)[n+]1ccn(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1 13534826 OBMFBWAHZTYUSZ-UHFFFAOYSA-O 422.486 2.583 30 40 HFEB Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1 13720092 IXYNPOYMUQCLKH-IBGZPJMESA-N 405.458 2.892 30 40 HFEB N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)c2cc(-c3ccco3)[nH]n2)CC1 32355071 IYOCDIVUZPQBCM-UHFFFAOYSA-N 404.386 2.752 30 40 HFEB COCCNc1oc(-c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)nc1C#N 36627916 WLWRBXYNVGTJHA-AWEZNQCLSA-N 404.492 2.692 30 40 HFEB C#CCNS(=O)(=O)c1cccc(C(=O)OCc2cc(-c3cccs3)on2)c1 16558755 XXMWNWXMMZIBAT-UHFFFAOYSA-N 402.453 2.672 30 40 HFEB COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)N2NN=NC2=N1 35147382 IXRCWNASHAWKAD-INIZCTEOSA-N 406.358 2.503 30 40 HFEB O=C(ONC(=O)[C@@H]1CCCC[C@H]1C(=O)NOC(=O)c1ccccc1)c1ccccc1 4706261 HJPLYZAWLHBHKW-QZTJIDSGSA-N 410.426 2.569 30 40 HFEB CCN(CC)S(=O)(=O)c1cccc(NC(=O)COc2ccc(C#N)cc2OC)c1 5629881 KPGWSGBPBFWZDE-UHFFFAOYSA-N 417.487 2.615 30 40 HFEB COc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN(C)C)c(OC)c1 6787138 AGVKGSOTRNFZNB-WOOAAIBNSA-N 414.458 2.670 30 40 HFEB Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)o1 9403694 CHMSLHYHVMBALW-JKMRNHAYSA-N 410.470 2.895 30 40 HFEB COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] 19805990 NBJYGOMMSDAPLY-SFHVURJKSA-N 402.403 2.753 30 40 HFEB COC(=O)CC1CCN(CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)CC1 48286277 WVVLROZNANLSOS-UHFFFAOYSA-N 412.490 2.832 30 40 HFEB CC(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl 101312893 IASNCRPOIXCFAJ-PFANNTFUSA-N 400.953 2.983 30 40 HFEB C[C@@H](NC(=O)CN(C1CC1)S(=O)(=O)c1ccc(C#N)cc1)[C@@H]1C[C@@H]2CC[C@@H]1C2 102786990 PQCZBUHPKLUUPU-OYRIPWCXSA-N 401.532 2.652 30 40 HFEB Cc1cnn(CC2CCN(CC#CCN3CCC(Cn4cc(C)cn4)CC3)CC2)c1 551699483 DJHKJZUWIMUXFL-UHFFFAOYSA-N 408.594 2.824 30 40 HFEB CCOc1cc(/C=N/NC(=S)N/N=C/c2ccc(O)c(OCC)c2)ccc1O 1682133 QSOKKSJVYIWIOP-HGEIODPWSA-N 402.476 2.727 30 40 HFEB COCCCNC(=O)c1c(N)n(/N=C/c2ccc(F)cc2)c2nc3ccccc3nc12 2251014 ARQDSKCBRYWQCI-LGJNPRDNSA-N 420.448 2.954 30 40 HFEB C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(C)cc3C)cc2)C1 8369177 MQWQZQFYRXGMNW-GOSISDBHSA-N 421.497 2.976 30 40 HFEB CN(C)S(=O)(=O)c1cccc(/N=C2\NN=C(c3cccc([N+](=O)[O-])c3)CS2)c1 9127744 JYZMCSULVWIQFP-UHFFFAOYSA-N 419.488 2.573 30 40 HFEB N#CCCN(C(=O)COC(=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)c1ccc(F)cc1 101142280 QOHZWBSOKAGNFK-KILAXVPQSA-N 400.450 2.947 30 40 HFEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@H]1c1ccncc1 102927638 PKPLZXGPCGNMJO-GROYHEBESA-N 414.531 2.918 30 40 HFEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])cc(Br)c1O 222287458 QAKRZOFDQHVMJX-VWQRBOCQSA-N 420.219 2.594 30 40 HFEB CCNc1nc(NCC)nc(N/N=C/c2ccccc2I)n1 4451164 LYZXIPATWWFYTN-GIJQJNRQSA-N 411.251 2.786 30 40 HFEB O=C(Cc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F 5204950 ZTNXOJMRWWNVBR-XZHYIPMRSA-N 404.488 2.670 30 40 HFEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@]12C(=O)N(C)c1ccccc12 6309339 YJNUDQOLZAUNFJ-DEOSSOPVSA-N 420.465 2.740 30 40 HFEB N#Cc1ccc(-c2ccc(OC(=O)C3=CC=CN4CCS(=O)(=O)N=C34)cc2)cc1 7667267 LUZLGVNXQZRHAK-UHFFFAOYSA-N 405.435 2.628 30 40 HFEB C=CCOC(=O)N[C@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 91690159 BHQPAXCKWFOFEN-LJQANCHMSA-N 410.426 2.891 30 40 HFEB Cc1ccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1F 101314573 JPHGWVQVLHMVNF-LNQCCUSDSA-N 418.515 2.978 30 40 HFEB CN1CCN(CC#CCOC2CCN(C(=O)c3cccc4ccccc34)CC2)CC1 1888910692 SAUVHWBRPQADCG-UHFFFAOYSA-N 405.542 2.712 30 40 HFEB C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@@H](CN3CCN(c4ccccn4)CC3)C(=O)O[C@@H]1C2 4027395 RZVAWRGRSLEWCO-BQNWQSOBSA-N 411.546 2.731 30 40 HFEB biogenic C=C(C)COc1ccccc1-n1c(C)cn2c3c(=O)n(CC(=C)C)c(=O)n(C)c3nc12 5252141 JXINDMKJYDCABI-UHFFFAOYSA-N 419.485 2.978 30 40 HFEB C=CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCC(=O)NC(=O)NC 6651393 XDJGICLYVPXRMZ-UHFFFAOYSA-N 417.535 2.888 30 40 HFEB CCOC(=O)C1CCN(CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)CC1 7614223 WWNZQXYLHQKIEC-UHFFFAOYSA-N 412.490 2.832 30 40 HFEB C=CCNC(=O)c1ccccc1NC(=O)CCCN(c1ccccc1)S(C)(=O)=O 8492517 WDXCABZLFBSDJO-UHFFFAOYSA-N 415.515 2.787 30 40 HFEB CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](C)C2)[C@]12C(=O)N(CC(C)C)c1ccccc12 10339240 SWMMGQJPSYQXAV-BSEYFRJRSA-N 424.497 2.944 30 40 HFEB N#CCCNC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C[C@@H]1CCCO1 24767912 HVFQXLMIQQYTTJ-AWEZNQCLSA-N 410.503 2.727 30 40 HFEB CCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2 44973992 VKDWPUNINOCWDR-OAHLLOKOSA-N 410.430 2.665 30 40 HFEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)cc1 104178754 IYEFTXVVLWESLL-WOOAAIBNSA-N 412.511 2.810 30 40 HFEB Cc1nnc(N2CCN(CC#N)CC2)c2ccc(C(=O)NCc3ccccc3)cc12 306127227 FSFOOCOGWFVBTJ-UHFFFAOYSA-N 400.486 2.514 30 40 HFEB O=C(NCCN1CCCCC1)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F 3140154 BUKMZQLQSVGBFQ-LBPRGKRZSA-N 402.257 2.783 30 40 HFEB O=C(O)CC/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1ccccc1 6337198 ILOOZSCGFVXLLG-OBGWFSINSA-N 411.277 2.997 30 40 HFEB C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(F)cc1)S(C)(=O)=O 7872058 OJTZWWODKOWIBM-CQSZACIVSA-N 419.478 2.535 30 40 HFEB CCOc1ccc2nc(NCCCNC(=S)NCCCN(C)C)c(C#N)cc2c1 20151277 XCSKPBLTEZHGEF-UHFFFAOYSA-N 414.579 2.723 30 40 HFEB Cc1cccc(N2CCN(CCCCNS(=O)(=O)c3ccc(C#N)cc3)CC2)c1 30361134 GSUXSIKQQGFXLI-UHFFFAOYSA-N 412.559 2.747 30 40 HFEB C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)NCc1cccs1 32777066 OZXINVAAOYWERN-UHFFFAOYSA-N 405.593 2.963 30 40 HFEB CN1C(=O)/C(=C\c2cc3cc4c(cc3[nH]c2=O)OCO4)S/C1=N/c1nccs1 101499576 OFIHLGSKPVHOJA-CNIBNSEXSA-N 412.452 2.947 30 40 HFEB Cc1ccc(NN=c2[nH]c3nonc3[nH]c2=N/N=C\c2c(C)[nH]c3ccccc23)cc1 408721345 PMOXABMESLFUPG-JJFYIABZSA-N 413.445 2.840 30 40 HFEB COc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)ccc1OCC(N)=O 408884480 UGUTXWSTAMVTOL-SXGWCWSVSA-N 401.419 2.590 30 40 HFEB O=S(=O)(N/N=C/c1ccc(N2CCOCC2)cc1)c1ccc(Br)cc1 3237075 OCCWLCHDRUJEOE-CPNJWEJPSA-N 424.320 2.598 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(N(C)C)cc2)cc1 5445211 ZHFNKPSREUXHQQ-MRJHHRETSA-N 423.513 2.745 30 40 HFEB N#CC1(NC(=O)CSc2nnnn2-c2ccc(OC(F)(F)F)cc2)CCCC1 6590655 VBEHIDSUVAXXJD-UHFFFAOYSA-N 412.397 2.606 30 40 HFEB CCn1c(=O)/c(=C\c2ccccc2OC(F)(F)F)s/c1=C(\C#N)C(=O)C(C)(C)C 12975367 DVNHMXZPPDSQTL-AYZRISMKSA-N 424.444 2.947 30 40 HFEB COc1ccccc1/C=N/OCc1nc2c3c(C)c(C)n(CCN(C)C)c3ncn2n1 13624806 UCRCATVVWUXYIK-WYMPLXKRSA-N 421.505 2.817 30 40 HFEB COc1ccc(-c2c[n+](CC(=O)Nc3ccc4c(c3)OCCO4)c3n2CCC3)cc1 13769775 HOKPIUSSPMTIMY-UHFFFAOYSA-O 406.462 2.807 30 40 HFEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2)c1 20228228 NJXHCPMPKIBHTA-FQEVSTJZSA-N 410.470 2.844 30 40 HFEB CCS[C@@H](C)c1noc(CN(C)CC(=O)N(C)Cc2cc(C#N)ccc2F)n1 89274805 DYOKXRREOXUOPQ-ZDUSSCGKSA-N 405.499 2.985 30 40 HFEB CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)c(Cl)c1 101316234 CKFATUHNVYJSLR-JFYLHOEJSA-N 402.925 2.750 30 40 HFEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@H]2c2ccccc2)cc1 102869390 PSXZDLHHKQJHSH-NHFXJNLRSA-N 411.454 2.516 30 40 HFEB N#CCn1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c2ccccc21 1104659 CUVRDQWNVHNCTI-CXUHLZMHSA-N 414.377 2.560 30 40 HFEB COc1cc(/C=N/n2cnnc2-n2nc(C)cc2C)c(OC)cc1Br 6189289 YANGIZBURWKHFI-UFWORHAWSA-N 405.256 2.743 30 40 HFEB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(CC#N)cc3)C2)cc1 8127103 NNYJZTILWLGNRS-QGZVFWFLSA-N 413.499 2.801 30 40 HFEB C=CCn1c(SCC(=O)NCCCC(=O)OCC)nnc1-c1ccccc1OC 10242597 TWTNYCICDQWCNZ-UHFFFAOYSA-N 418.519 2.691 30 40 HFEB CN(Cc1ccc(C(=O)NCC(F)(F)F)cc1)S(=O)(=O)c1cccc(C#N)c1 12952501 MSOKJGQQBRPOQJ-UHFFFAOYSA-N 411.405 2.671 30 40 HFEB COc1ccc(-c2nc(SCC(=O)Nc3ccccc3C#N)[nH]c(=O)c2C#N)cc1 32882973 WKIVHVRCFFVUHC-UHFFFAOYSA-N 417.450 2.920 30 40 HFEB C=CCn1c(S[C@H](C)c2nc(C(C)(C)C)no2)nnc1[C@@H]1CCS(=O)(=O)C1 36811237 WHMJVLKQIWGNMZ-VXGBXAGGSA-N 411.553 2.900 30 40 HFEB Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCN(c2ccc(F)cc2)CC1 40082046 SAYXIIITXFCEBW-UHFFFAOYSA-N 406.465 2.638 30 40 HFEB COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4cccc(O)c4)c(=O)n32)cc1 408730079 MWQAMWBHNKCGNH-PRWBYUBPSA-N 420.490 2.538 30 40 HFEB C#CCN1C(=O)S/C(=C/c2ccc(OCC(=O)OC)c(Br)c2)C1=O 409048602 SPPRXHPOKIRTOP-MDWZMJQESA-N 410.245 2.670 30 40 HFEB Cc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)n1-c1ccc(C(=O)O)cc1 409404133 CKAXYFMDHXUNAH-CPLUKWAASA-N 403.438 2.933 30 40 HFEB NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)/C(=N\Nc2ccccc2Cl)C1=O 1958900 MDXNCSNPPGEQGN-XSFVSMFZSA-N 402.823 2.506 30 40 HFEB Cc1cc(C(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCCCC3)c(C)n1Cc1ccco1 9336564 PKASNFXBRYFPJC-UHFFFAOYSA-N 420.469 2.551 30 40 HFEB C=CCN1C(=O)[C@]2(SC(NC(C)=O)=NN2C(C)=O)c2ccc(Cl)c(Cl)c21 9872273 URTOTUJZYZTFGC-MRXNPFEDSA-N 413.286 2.681 30 40 HFEB C[C@@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)OCc1cn2ccccc2c1C#N 32895981 HAHIIRUNHZDHSW-CYBMUJFWSA-N 417.874 2.875 30 40 HFEB C/C(=N\Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)c1ccc(N)cc1 33960865 HITWHDBNCITWOL-JFLMPSFJSA-N 404.478 2.870 30 40 HFEB CCOc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCOC)ccc1O 9067575 ZBALCQFNTMIESD-GOSISDBHSA-N 401.415 2.999 30 40 HFEB C=CCNC(=O)CN1c2ccc(Br)cc2-c2ccccc2S1(=O)=O 11121526 ZXKDBYRUMGROAP-UHFFFAOYSA-N 407.289 2.927 30 40 HFEB N#Cc1ccc(OCC(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1 14141538 HQYVWUPASVEEDC-UHFFFAOYSA-N 407.426 2.543 30 40 HFEB C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1OCC 16688869 MMSRSTWEVWPCFH-GZTJUZNOSA-N 408.385 2.903 30 40 HFEB O=C(C[C@@H]1NC(N/N=C\c2ccccc2)=NC1=O)Nc1ccc(C(F)(F)F)cc1 61721847 FFSLSCAMTFUBPC-CEABSUDRSA-N 403.364 2.512 30 40 HFEB CNS(=O)(=O)c1cccc(/C(O)=N/S(=O)(=O)c2cc(C(C)(C)C)ccc2C)c1 78517673 DECPAEDYURIMNV-UHFFFAOYSA-N 424.544 2.894 30 40 HFEB C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3CC)C2=O)cc1OC 408866458 GUHPAYLGFSBDLZ-LGMDPLHJSA-N 404.422 2.936 30 40 HFEB Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccc(F)cc1 4312465 VGKDVJFDAKGLQD-FQEVSTJZSA-N 422.460 2.922 30 40 HFEB C=CCOC(=O)c1cc(-c2ccc(C=C3C(=O)NC(=O)NC3=O)o2)ccc1Cl 5175592 PZQZLYDWFCOOCT-UHFFFAOYSA-N 400.774 2.692 30 40 HFEB COc1ccccc1N1/C(=N/C(=O)Cc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 5244898 KHDJTHZFDMWGCW-HTXRYDERSA-N 416.524 2.539 30 40 HFEB CSc1cccc(N2C(=O)N(Cc3cccc(C#N)c3)[C@@H]3CS(=O)(=O)C[C@H]32)c1 6817580 VTGZWGYXDOGGLQ-RTBURBONSA-N 413.524 2.888 30 40 HFEB COc1ccc(CCNC(=O)C[C@@H]2S/C(=N\CCc3ccccc3)NC2=O)cc1 8487461 IEPXMDMUXQOWOE-IBGZPJMESA-N 411.527 2.574 30 40 HFEB Cc1c(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cccc1[N+](=O)[O-] 12927240 RCWHBUFCVCWFHD-UHFFFAOYSA-N 402.432 2.626 30 40 HFEB O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 15894549 SKMQESPWVCRPOH-ZPTLURPKSA-N 414.552 2.916 30 40 HFEB C=CCn1c(=N)c(S(=O)(=O)c2ccc(F)cc2)cc2c(=O)n3cccc(C)c3nc21 100943696 FRVZPSJFGIHXCB-UHFFFAOYSA-N 424.457 2.595 30 40 HFEB COc1ccc(Cl)cc1N1/C(=N\C(=O)C(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 101307245 SHSILPJOEKIVPE-BUONULKZSA-N 416.952 2.996 30 40 HFEB COc1cccc([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCN(C)C)c1 102539387 RKYNRONQDIDYGD-GROYHEBESA-N 415.515 2.752 30 40 HFEB COc1ccccc1CN1/C(=N\C(=O)C2CCCCC2)S[C@@H]2CS(=O)(=O)C[C@@H]21 102700522 CZLDWRRISMTDSF-QNVBTPIISA-N 422.572 2.873 30 40 HFEB COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1OC 2249601 ZWALBPHCBFSYOZ-HNNXBMFYSA-N 417.458 2.813 30 40 HFEB CCOC(=O)c1ccc2c(c1)[n+](CC(=O)Nc1ccc3c(c1)OCO3)c(C)n2CC 3373745 OPHKRZYTANNPJT-UHFFFAOYSA-O 410.450 2.801 30 40 HFEB C=CCNC(=O)CSc1nnc2n(-c3ccc(CC)cc3)c(=O)c3ccccc3n12 3530619 XPOBTIMCVRDVRC-UHFFFAOYSA-N 419.510 2.990 30 40 HFEB N#Cc1c(NC(=O)Cn2cc(I)cn2)sc2c1CCCC2 4717553 OXEONHPOKVOFPD-UHFFFAOYSA-N 412.256 2.938 30 40 HFEB CCOC(=O)C1=C(C)N/C(=C/c2ccc(OCC(=O)NCc3ccccc3)cc2)C1=O 4811549 JSWGVPQTQRAPFA-DEDYPNTBSA-N 420.465 2.732 30 40 HFEB O=C(Cc1cccs1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 5203312 BVAZUHWKDLZTOD-PFANNTFUSA-N 410.517 2.731 30 40 HFEB O=C(Cc1ccc(F)cc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F 9187526 XNIRJZDDCYCENJ-HEBPFEOISA-N 422.478 2.809 30 40 HFEB O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc(Cl)cc1)c1cccs1 13000365 GDYNANQXHBSSLM-MRXNPFEDSA-N 407.875 2.989 30 40 HFEB O=c1[nH]c2c([nH]c3ccc(F)cc32)c(=O)n1/N=C/c1cc(Br)ccc1O 17045621 VPZPOPLUWGTCJM-IFRROFPPSA-N 417.194 2.661 30 40 HFEB CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl 36638562 CJYSFNNLUYAROX-HZFKJDQGSA-N 400.953 2.983 30 40 HFEB CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F 100937904 YILWHVGTMXIZBP-MMWUGRLFSA-N 406.451 2.963 30 40 HFEB Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccccc1F 102491603 HWTVGXOWXSUWTH-QOJBNDRUSA-N 422.460 2.765 30 40 HFEB O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccncc2)/C1=C(\O)c1ccc(F)cc1 104183098 YMUPPSRFHIAXEQ-LFVOPCPISA-N 406.417 2.929 30 40 HFEB COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)ccc1OCC#N 3353079 NMYQBTFDGWQVQA-XVNBXDOJSA-N 410.382 2.521 30 40 HFEB Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)O[C@]3(C)[C@H]([N+](=O)[O-])CS(=O)(=O)[C@H]23)cc1 4784672 IZDMXNTUZUAPBC-VGUOSERISA-N 419.499 2.953 30 40 HFEB C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OC)c(OC)c1OC)CC(=O)N2 4944359 NPVNEISHWAHMOR-LLVKDONJSA-N 403.460 2.548 30 40 HFEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C(F)(F)F)cc1)C1CC1 5321812 ZGFSRPCAKAXAFU-FHVLEXDMSA-N 404.435 2.717 30 40 HFEB CN(C)c1ccc(N2/C(=N/C(=O)CC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 5323074 KTACRQANPGRXGS-YUMLTWSLSA-N 409.577 2.790 30 40 HFEB CC(C)NC(=S)N1C[C@@H](C)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1 7651454 VMZXLPLRNMDVTM-MHMQGTJDSA-N 400.595 2.645 30 40 HFEB O=C(Cc1cccs1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 9487497 AFZSKSQNBLSWNO-HYLQGWQCSA-N 424.544 2.727 30 40 HFEB CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(C(=O)O)cc1 9580777 UGIUKAXREMJORX-XDHOZWIPSA-N 420.447 2.770 30 40 HFEB C=CCn1c(S[C@H](C)C(=O)Nc2ccccc2C)nnc1[C@H]1CCS(=O)(=O)C1 12789356 KAFIQENUVGFNET-CABCVRRESA-N 420.560 2.794 30 40 HFEB C/C(Cl)=C/Cn1c(N/N=C/c2ccccc2Cl)nc2c1c(=O)[nH]c(=O)n2C 13512049 ZHHPCLQMGCLXTO-UPCWFAKJSA-N 407.261 2.665 30 40 HFEB COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H](CC4)[C@@H]3C2=O)cc(Br)c1O 15162040 QNEWOBXQZVZESB-DCTHBYKBSA-N 405.248 2.694 30 40 HFEB C/C=C/C1=CC2=C(CO1)C(=O)[C@@](C)(OC(=O)c1c(C)cc(O)cc1OC)[C@H](O)C2 96111520 KFFKMHLZUAKCOH-JNQOSRSFSA-N 400.427 2.745 30 40 HFEB biogenic,in-vitro COC(=O)c1cc(/N=C/c2cc([N+](=O)[O-])cc(OC)c2O)ccc1N1CCOCC1 98086853 WZGSPOCQZLMJOM-CIAFOILYSA-N 415.402 2.683 30 40 HFEB Cc1ccccc1N1/C(=N\C(=O)Cc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101311986 VEQZHRJTAIYHRF-JDGZLABWSA-N 400.525 2.839 30 40 HFEB CC(C)[C@@](C)(C#N)NC(=O)COC(=O)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 4245746 QVRIARVZQWEBQK-MRXNPFEDSA-N 416.356 2.623 30 40 HFEB C=CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3cccc(C#N)c3)cc2C1=O 4789542 YVBJHJMQCGWSHW-CYBMUJFWSA-N 403.394 2.524 30 40 HFEB N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl 6658811 KBOAHYCHBAZFKG-ZHCQSXIZSA-N 404.300 2.508 30 40 HFEB O=C(Cc1ccc(F)cc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 11907174 LCLJQHGMBXBOBJ-HEBPFEOISA-N 422.478 2.809 30 40 HFEB Cc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c(C)c1 12995738 OZMSCTDOFFNTFL-JXMROGBWSA-N 409.511 2.721 30 40 HFEB CCOc1cc(/C=C2\S/C(=N/C)N(C)C2=O)cc(I)c1O 13895742 CCEDHYCADWQTHQ-VCJMRONBSA-N 418.256 2.927 30 40 HFEB C=CCN1CCN([C@@H](c2ccccc2OC)c2nnnn2Cc2ccc(F)cc2)CC1 20141284 WFSVWBSCQAXEOT-QFIPXVFZSA-N 422.508 2.762 30 40 HFEB Cc1cccc(C2(C(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)CCC2)c1 25624811 PTFHMEYAXKQPBV-UHFFFAOYSA-N 423.538 2.822 30 40 HFEB C=CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 224816854 VEXFNHAQZMCDHO-UHFFFAOYSA-N 421.471 2.637 30 40 HFEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OC 408800824 PPMGQYALKGRMDE-MHWRWJLKSA-N 423.381 2.835 30 40 HFEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccccc1I 1529453766 IHWGBTCDSOIMNK-WZBLXURGSA-N 418.234 2.678 30 40 HFEB C=CCOc1ccccc1/C=c1\sc2nc(=O)c(Cc3ccc(C)cc3)nn2c1=O 2404351 SYRQTXAHCWOBDX-ZHZULCJRSA-N 417.490 2.523 30 40 HFEB C=CCN1CCN(C(=O)[C@@H]2CCCO2)C[C@H](Cc2cccc(-c3ccncc3)c2)C1=O 19015510 XFWIFEAEWUAJCC-GOTSBHOMSA-N 419.525 2.943 30 40 HFEB N#Cc1cc2cc3c(cc2nc1NCCNC(=S)NCc1ccccc1)OCO3 35292185 ZQZNMDANLZTNGD-UHFFFAOYSA-N 405.483 2.911 30 40 HFEB C=CCN(c1ncc(C(=O)OC)s1)S(=O)(=O)c1cnn(Cc2ccccc2)c1 83897563 UCQYMYYCPXBSDR-UHFFFAOYSA-N 418.500 2.556 30 40 HFEB C=CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1 225092789 LGCRCSQKORGWLD-UHFFFAOYSA-N 420.443 2.836 30 40 HFEB COc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)ccc1OCC#N 408916303 BLCNNNPOCFFVAT-GDNBJRDFSA-N 411.414 2.568 30 40 HFEB CCC(CC)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1 5246522 JAGRPNCDBHGLMY-WFJJUKAGSA-N 412.552 2.901 30 40 HFEB COc1ccc(N2/C(=N/C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 6658460 PXBCYXZHSKNXFP-RPHIFESESA-N 402.925 2.606 30 40 HFEB CCOc1ccc(OCC)c(NC(=O)CN(c2cccc(C#N)c2)S(C)(=O)=O)c1 40040178 ZCHPRPMNSLFEET-UHFFFAOYSA-N 417.487 2.760 30 40 HFEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(F)c2)s1 102521220 PNDWSJZUTHVVLY-UYTDBDHRSA-N 403.479 2.882 30 40 HFEB CCOC(=O)C1=C(N)[C@@]2(C(=O)Nc3ccc(Cl)cc32)C2=C(CC(C)(C)CC2=O)O1 585145670 VOVDGFRSWHBQBY-NRFANRHFSA-N 416.861 2.937 30 40 HFEB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccccn5)CC4)[C@H]3[C@H]3O[C@]132 4027403 YANBBNCTKQYYBJ-AUWQZQEGSA-N 411.546 2.729 30 40 HFEB biogenic O=C(OCC#CCSc1nnc(-c2ccco2)o1)C1=C[C@H]2C=CC=C[C@@H]2OC1=O 4501886 PCBHEELMLQKYOU-HIFRSBDPSA-N 410.407 2.562 30 40 HFEB Cc1ccc2nc3c(cc(C#N)c(=O)n3-c3ccccc3Br)c(=O)n2c1 6809413 DNBJQDQORHBRPE-UHFFFAOYSA-N 407.227 2.941 30 40 HFEB Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2F)cc1 32504665 CUGKPYUFTFJCRZ-SCQYRGFBSA-N 418.515 2.978 30 40 HFEB COc1ccc(C(=O)NCCNc2nc3cc4c(cc3cc2C#N)OCO4)cc1OC 35311326 GVVXWCSKWVELAK-UHFFFAOYSA-N 420.425 2.694 30 40 HFEB Cc1ccc(C)c([C@H]2NC(=O)N(CC(=O)Nc3cccc(C#N)c3)C3=C2C(=O)OC3)c1 67288882 LLYMFQAPKIKVFI-OAQYLSRUSA-N 416.437 2.691 30 40 HFEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)cc1 102716174 YLEQKZAWCXXBTR-NHFXJNLRSA-N 409.486 2.852 30 40 HFEB C=CCNC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@]12CCc1ccc(OC)cc1C(=O)N2 247942772 IYUFZERJXMEKAW-DHLKQENFSA-N 419.525 2.544 30 40 HFEB C=CCn1c(SCC(=O)NC(N)=O)nc2scc(-c3ccccc3)c2c1=O 1811826 GARHSQOWNDKEQK-UHFFFAOYSA-N 400.485 2.598 30 40 HFEB COc1ccc(CCN2C(=O)C[C@H](C(N)=O)S/C2=N\c2ccc(F)cc2)cc1 2230394 GCWRWCLHAATWJX-HLGQQVFSSA-N 401.463 2.884 30 40 HFEB CCCn1nc([N+](=O)[O-])c([C@@H](C#N)c2nc3cc([N+](=O)[O-])ccc3o2)c(Cl)c1=O 3224728 SUHXNVKEIUFWGP-SECBINFHSA-N 418.753 2.920 30 40 HFEB N#CCCN(C(=O)CSc1nnc(Cc2ccccc2F)n1N)c1ccccc1 3520456 LPZHIQHVQOGHCB-UHFFFAOYSA-N 410.478 2.761 30 40 HFEB N#CC1(NC(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CCCCC1 9377804 CENODKIOGYLEAE-UHFFFAOYSA-N 408.487 2.544 30 40 HFEB C/N=C1\S[C@@H](CC(=O)Nc2sc3c(c2C(=O)OC)CC[C@@H](C)C3)C(=O)N1C 12438326 BUABPVFNCRGLRQ-KUSRFRRUSA-N 409.533 2.548 30 40 HFEB COCC/N=C(/S)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 13682986 UNDAWPASNRAYOG-UHFFFAOYSA-N 417.516 2.775 30 40 HFEB CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(OC)cc1 13133576 OHCPHPSIMRFATG-MYLWSRITSA-N 424.588 2.771 30 40 HFEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccncc2)c1 17180632 WWHSRAONUQXADU-HXUWFJFHSA-N 418.453 2.955 30 40 HFEB O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@@H]2c2ccccc2Br)c2ccccc21 18201169 GYKZMIRIFFKQHM-CYBMUJFWSA-N 422.238 2.991 30 40 HFEB C=CCn1/c(=N/C(=O)c2ccc(Cl)cc2)sc2cc(S(N)(=O)=O)ccc21 100874583 WLSWFLYSCCPNPE-JZJYNLBNSA-N 407.904 2.931 30 40 HFEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c([N+](=O)[O-])c1 409273983 BBMMCJWXBUVVAS-UHFFFAOYSA-N 403.192 2.963 30 40 HFEB C[C@]1(C#N)CCCN(C(=O)CN(CC(=O)N2CCC[C@](C)(C#N)C2)c2ccccc2)C1 589714124 XVFZIOIYOLOBTQ-DNQXCXABSA-N 421.545 2.798 30 40 HFEB COc1cc(C(=O)NCc2cccc[n+]2CC(=O)c2ccccc2)cc(OC)c1OC 2171228 QOTOLDIQCIEDFV-UHFFFAOYSA-O 421.473 2.813 30 40 HFEB Cc1cccc(C)c1NC(=O)C[C@@H]1S/C(=N/N=C/c2ccc3c(c2)OCO3)NC1=O 3374524 LPXULEJGDRKOSD-KQFRHJRUSA-N 424.482 2.982 30 40 HFEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccco1 20219351 FQYARLRFGYTLAP-IBGZPJMESA-N 412.442 2.581 30 40 HFEB COC(=O)[C@H]1CCCCN1CC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(OC)cc1 28635216 RBTOMCJHYLKEMG-HXUWFJFHSA-N 424.501 2.940 30 40 HFEB O=C1[C@H]2CCCC[C@H]2C(=O)N1CCC(=O)N1CCS/C1=N\CCc1ccccc1 102865985 NFKOPRDKCAUGPM-TZJPRJNWSA-N 413.543 2.726 30 40 HFEB O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@H]1C[C@H]2CC[C@H]1C2 245229248 RWJRVEMMXMVYRK-OTRTVEJZSA-N 404.557 2.515 30 40 HFEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(COc2ccccc2[N+](=O)[O-])o1 409159914 BOSUHVZXTUVNBS-UJNQXNEFSA-N 407.382 2.908 30 40 HFEB Cc1cc(C)n2nc(SCC(=O)N(CCC#N)c3ccc4c(c3)OCCO4)nc2n1 3558893 YKTWIFDYMYIQMQ-UHFFFAOYSA-N 424.486 2.551 30 40 HFEB C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccc(C(C)=O)cc3)cc2C1=O 14068264 DZOWIOHZYGGJFF-AWEZNQCLSA-N 420.421 2.855 30 40 HFEB C=CCN1CCN(C(=O)[C@H]2CCCO2)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O 19015613 VAEHBNGIPIGQFL-FYYLOGMGSA-N 419.525 2.943 30 40 HFEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1 33936377 MQDQNROVPAEDHA-QHLBDZCJSA-N 413.470 2.871 30 40 HFEB O=C(/C=C/c1ccco1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1 100914258 YIENUSPNBWWKGP-MHNQQFQPSA-N 408.454 2.590 30 40 HFEB Cc1ccc(NC(=O)c2ccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)cc1 4598390 VMQZBZRMQWNRNW-IRXDYDNUSA-N 401.513 2.737 30 40 HFEB Cc1cc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)ccc1[N+](=O)[O-] 12997137 NVRAVNBZQLUNOH-UHFFFAOYSA-N 402.432 2.626 30 40 HFEB C[C@@H](c1ccccc1)N1C[C@H](C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)CC1=O 23761381 YMLDZPDIUMDQDX-WMZHIEFXSA-N 416.525 2.812 30 40 HFEB O=C(C[C@@H]1S/C(=N\c2ccc3c(c2)OCCO3)NC1=O)Nc1ccc(F)cc1 24034021 ZIOIPDWFYOBLEZ-INIZCTEOSA-N 401.419 2.845 30 40 HFEB COc1cccc([C@@H]2CCCN2C(=O)CN(C)S(=O)(=O)c2ccccc2C#N)c1 40052425 NMVSXEMTFSUDTO-IBGZPJMESA-N 413.499 2.551 30 40 HFEB C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(C(=O)O)cc3)c2C)C(=O)NC1=S 1177642 SMLCMYYWBNXQOC-BOPFTXTBSA-N 409.467 2.605 30 40 HFEB COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 2273510 QBDFOXIHJMVELJ-INIZCTEOSA-N 416.430 2.712 30 40 HFEB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1ccc(-n2ncc(C#N)c2N)cc1 57964191 BCIJKIPEUQVNHP-UHFFFAOYSA-N 411.469 2.843 30 40 HFEB COC(=O)[C@@]1(NC(=O)CCc2ccc(C#N)cc2)CCCN(Cc2ccccc2)C1 79071304 XJYZRAKNBAICMZ-XMMPIXPASA-N 405.498 2.815 30 40 HFEB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N(CC)CC)C2=O)cc1OC 409212652 RHIXMCAGCBSWHB-ATVHPVEESA-N 402.472 2.612 30 40 HFEB C[C]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)S 1560407599 VLZFHEKPZZUKGJ-RBKZJGKHSA-N 411.490 2.697 30 40 HFEB CN(CC(=O)NCc1ccco1)C(=O)COc1ccc(-c2ccc(C#N)cc2)cc1 6851770 OJPFHJVEGPVSLQ-UHFFFAOYSA-N 403.438 2.972 30 40 HFEB Cc1ccc(C)c(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)N(C)C)c1 20244719 JZXCGFOFRLHSLN-UHFFFAOYSA-N 400.504 2.621 30 40 HFEB O=[N+]([O-])c1cccc(/C(O)=N/c2nnc(S(=O)(=O)NCc3ccccc3)s2)c1 20486106 DGUDHCCCKBBBAJ-UHFFFAOYSA-N 419.444 2.561 30 40 HFEB C=CCn1c(S[C@H](C)C(=O)N2CCN(CC)CC2)nc2cc(Cl)ccc2c1=O 25784404 NQWPRIGCFWPWKR-CQSZACIVSA-N 420.966 2.881 30 40 HFEB N#Cc1ccc(CN2CCN(C(=O)Cc3csc(Cc4ccccn4)n3)CC2)cc1 40130524 KELMGAAOVXGMCU-UHFFFAOYSA-N 417.538 2.887 30 40 HFEB CN(C)S(=O)(=O)c1cc(C(=O)[C@H](C#N)c2nc3ccccc3n2C)ccc1Cl 40162361 ZUTBXAYOJRMLLX-ZDUSSCGKSA-N 416.890 2.967 30 40 HFEB O=C(C[C@@H]1NC(N/N=C/c2ccc(F)cc2)=NC1=O)Nc1ccc(Cl)cc1Cl 71279724 ZARTUOKXFSUTKO-XYJSHWMKSA-N 422.247 2.939 30 40 HFEB Cc1cc(C)c2c(/N=C/N(C)C)c(C(=O)N3CCN(c4ncccn4)CC3)sc2n1 100779829 BXICATUEGFUDGD-ZMOGYAJESA-N 423.546 2.887 30 40 HFEB Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1 101309765 MERIJSYXVBFTQC-IFHPMNNFSA-N 418.584 2.823 30 40 HFEB COc1ccc(OC)c(N([C@H](C)C(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)c1 220213155 RHURYPNRWUITDN-CQSZACIVSA-N 417.487 2.563 30 40 HFEB CCOc1cc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCOC)ccc1O 6783974 NFSYBQRHFYGXII-GOSISDBHSA-N 401.415 2.917 30 40 HFEB C=CCN1C[C@H](C(=O)N[C@H]2CC(C)(C)Cc3nc(-c4ccncc4)ncc32)CC1=O 12221126 ZHFIJSXBWPWFRD-APWZRJJASA-N 405.502 2.703 30 40 HFEB COc1ccc2nc(NC(=O)c3cccc(S(=O)(=O)NCCC#N)c3)sc2c1 12741457 NHQGNXKIHXFOPG-UHFFFAOYSA-N 416.484 2.749 30 40 HFEB COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccccn1 13733978 CUIDIAMTWYVFEO-SFHVURJKSA-N 415.877 2.884 30 40 HFEB C#Cc1cccc(NC(=O)CNC(=O)NCc2cc(F)ccc2-n2ccnc2C)c1 72271327 NQGSNYPRYDBJQX-UHFFFAOYSA-N 405.433 2.739 30 40 HFEB O=C(O)CN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1[N+](=O)[O-] 102596738 NCVQBTBIWQKPCG-UYTDBDHRSA-N 416.773 2.755 30 40 HFEB COc1ccccc1[C@@H]1/C(=C(\O)c2sc(C)nc2C)C(=O)C(=O)N1CCN(C)C 102872910 LRXLPMBKEXDQDM-GROYHEBESA-N 415.515 2.752 30 40 HFEB COc1ccc(/C=N/Nc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)cc1 5004978 FFDHOGJEPUSNEL-LFVJCYFKSA-N 419.489 2.775 30 40 HFEB O=C(Cc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 5246476 JPLHRNTYXKCMOO-XZHYIPMRSA-N 404.488 2.670 30 40 HFEB N#Cc1c(NC(=O)COC(=O)CNC(=O)c2ccc(Cl)cc2)sc2c1CCC2 6163320 YFAYYJYWGMCHEG-UHFFFAOYSA-N 417.874 2.674 30 40 HFEB Cc1ccc2c([C@@H](/C=C3/C(=O)c4cc(F)ccc4O[C@H]3O)C(=O)O)cc(=O)oc2c1 6789100 NWNLNVNXZBLMRO-YIIXJSOISA-N 410.353 2.929 30 40 HFEB COc1ccc([C@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)cc1 13686267 WJHWTOPYQMBKQJ-FQEVSTJZSA-N 424.501 2.632 30 40 HFEB C=C(Cl)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 14674809 UFKDKGHYNVSRCS-UHFFFAOYSA-N 414.694 2.924 30 40 HFEB CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@@H]2c1cccc([N+](=O)[O-])c1 14944715 UFFYUZFURUUZIN-SIFCLUCFSA-N 424.409 2.981 30 40 HFEB N/C(=N\OCC(=O)Nc1ccc(F)c(Cl)c1)c1ccc(CN2CCOCC2)cc1 62582052 UETQHPKBBMHACV-UHFFFAOYSA-N 420.872 2.587 30 40 HFEB COc1ccc(CN2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 101318339 PKGBRBMYIGYRSH-CQOSDQHZSA-N 416.524 2.606 30 40 HFEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)cc1 104178758 IYEFTXVVLWESLL-LFVOPCPISA-N 412.511 2.810 30 40 HFEB C=CCNC(=O)[C@]1(Cc2ccc(-c3cccnc3)cc2)CN(C(=O)[C@H]2C[C@@H]2C)CCO1 253591361 MNBUSEMZFWDTOZ-PZGSVQSZSA-N 419.525 2.847 30 40 HFEB C=CCN1C(=O)C[C@@H](c2ccccc2)C12CCN(C(=O)c1cccn(C)c1=O)CC2 585113186 FNGXFODBOKLAIX-FQEVSTJZSA-N 405.498 2.562 30 40 HFEB CCOC(=O)[C@@H]1CCCN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@]45O[C@@H]5[C@H]23)C1 4084912 NNDFFLFUGPXXIM-ZKYPWOLMSA-N 405.535 2.787 30 40 HFEB COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccncc1 13691101 GJUULWIMJYVERU-SFHVURJKSA-N 415.877 2.884 30 40 HFEB CCc1ccccc1NC(=O)CN1CCN([C@H](C)C(=O)Nc2cccc(C#N)c2)CC1 22815090 BACLVKSIADRLPJ-GOSISDBHSA-N 419.529 2.704 30 40 HFEB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCNc1ncccc1C#N 32932390 RYLLQOZXCVCZEM-SFHVURJKSA-N 409.490 2.617 30 40 HFEB O=[N+]([O-])c1ccc(N/N=C/c2ccccc2O)c(S(=O)(=O)N2CCCCC2)c1 59523114 WANJTIXXSNOSLN-CPNJWEJPSA-N 404.448 2.921 30 40 HFEB C=CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2cc(S(C)(=O)=O)ccc21 100874489 HHECWQXDXWDXEC-MSUUIHNZSA-N 407.429 2.535 30 40 HFEB O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 101300440 WYHMBAYLASQSLP-SFEXGQDGSA-N 420.487 2.506 30 40 HFEB N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 101314472 BLIARWDFBKRXQB-XVHVMQSESA-N 404.300 2.508 30 40 HFEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 101316896 SKZOQSCKAPYVMB-PACUVWJTSA-N 412.842 2.980 30 40 HFEB C=CCOc1ccc(NC(=O)[C@@]23C[C@H]2CN(c2ccc(OC)cc2)S3(=O)=O)cc1 260830722 HCDXUVSDIIENOA-YCRPNKLZSA-N 414.483 2.807 30 40 HFEB CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1cccc(OC)c1 5307572 DFMPCQGGWDACQK-GPASRXLFSA-N 410.561 2.728 30 40 HFEB Cc1ccc(S(=O)(=O)/N=C(/CSc2nnc(N)s2)N2CCCCC2)cc1 18190862 UBXVDQVHZJADGF-ZHZULCJRSA-N 411.578 2.794 30 40 HFEB N#CCC(=O)Nc1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 25540893 CWZSQLKYGRSSQH-UHFFFAOYSA-N 417.391 2.915 30 40 HFEB C=CCn1c(S)nc2cc(C(=O)Nc3cccc(Cn4cncn4)c3)ccc2c1=O 40150265 NWTLMMIGVYGZJN-UHFFFAOYSA-N 418.482 2.763 30 40 HFEB O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2)C1CCCCC1 102580423 KDXYRYJNXIPUTJ-JMJHOWBJSA-N 422.528 2.597 30 40 HFEB C#CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2cccc(C)c2C)C1=O 408804404 FOKDDDMJWDONOT-LDADJPATSA-N 404.422 2.990 30 40 HFEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1N=Cc1ccccc1I 408918268 IHWGBTCDSOIMNK-OBPPPDSMSA-N 418.234 2.678 30 40 HFEB N#Cc1ccsc1NC(=O)CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21 7252100 VRLIDAFESAYYRU-GOSISDBHSA-N 410.499 2.838 30 40 HFEB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)OCc3ccc(C#N)cc3)cc2)C[C@H](C)O1 8389910 VSCBTSXBGQPKGF-HOTGVXAUSA-N 414.483 2.713 30 40 HFEB C=CCNc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c1C(=O)CCC2 20478159 QEROYCGIZZTPND-UHFFFAOYSA-N 421.501 2.644 30 40 HFEB C=CCc1cc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c(O)c(OC)c1 33033773 CHRAMGVCAWSUSB-UHFFFAOYSA-N 402.516 2.636 30 40 HFEB COc1ccc(/C=N\NC(=S)N/N=C\c2ccc(OC)c(OC)c2)cc1OC 61887748 ZTHWACMGNMHVPB-ACXSEBCSSA-N 402.476 2.553 30 40 HFEB C=CCN1C(=O)/C(=C/c2ccc(O)cc2O)S/C1=N/S(=O)(=O)c1ccccc1 100973384 HYUXDWCIBTUWND-GDOHLEIWSA-N 416.480 2.945 30 40 HFEB CCCCOc1cccc(N2/C(=N\C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 101310462 RCLTVWNGVZGVGK-ZNWLFMFGSA-N 408.545 2.877 30 40 HFEB CC(C)c1ccccc1N1/C(=N\C(=O)CCCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21 101316583 BZWFBGPTPRVANY-ZUIHOSHSSA-N 424.544 2.666 30 40 HFEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)cc(Br)c1OC 222287776 WVPXDLOYWIDJSQ-WLTMADMPSA-N 419.275 2.997 30 40 HFEB C=CCOc1ccc(N(CC(=O)OCC)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 225015048 XEPOTRAXRHTWFL-UHFFFAOYSA-N 420.443 2.918 30 40 HFEB C=CCNC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl 409393144 VOSZEWCVXBIJAH-UHFFFAOYSA-N 406.891 2.772 30 40 HFEB C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)o3)c(=O)n2[C@H]1c1ccccc1 2106943 GFOSVANUCMFTKO-ZPBCLNFZSA-N 420.490 2.866 30 40 HFEB N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl 2628465 HSBISLDMNZBIFJ-UHFFFAOYSA-N 423.834 2.933 30 40 HFEB C=CCN1C(=O)CN(c2ccc(S(=O)(=O)N3CCCCC3)cc2OC(C)C)C1=O 12321283 UQFAHLAASUBKAE-UHFFFAOYSA-N 421.519 2.603 30 40 HFEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc(Br)o1 12799731 FZKXZIKOUJORMM-UHFFFAOYSA-N 412.265 2.765 30 40 HFEB COc1cc(C(=O)/C=C/c2cc([N+](=O)[O-])cc3c2OCOC3)ccc1OCC(=O)O 13026123 WFWWDMBQFMQUBZ-DUXPYHPUSA-N 415.354 2.829 30 40 HFEB COc1cc([C@H](C#N)N2CCN([C@@H](C#N)c3ccc(O)c(OC)c3)CC2)ccc1O 19866124 TZPRQEXHNOBZHJ-ROUUACIJSA-N 408.458 2.562 30 40 HFEB biogenic COc1ccc(Cl)cc1N1/C(=N\C(=O)C(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 101307239 SHSILPJOEKIVPE-JKWCJKDJSA-N 416.952 2.996 30 40 HFEB COc1cc(/C=N\N2C(=O)CSC2=S)cc(I)c1OC 409339850 LQBMRTJSMSEJSX-RZNTYIFUSA-N 422.269 2.503 30 40 HFEB COc1ccccc1NC(=O)COc1ccc(/C=N/N2C(=O)CSC2=S)cc1 409349988 WUCYAPYZZZLLLV-KEBDBYFISA-N 415.496 2.907 30 40 HFEB CN(Cc1ccc(C#N)cc1)c1nnc([C@H]2CCC(=O)N2)n1CCCN1CCCCC1 1517107023 YQPWEJDIGZRHBN-HXUWFJFHSA-N 421.549 2.613 30 40 HFEB COC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@H]3C=C(F)C4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 2362797512 HKDTXQUHTSSMDX-MSKNCAEESA-N 410.457 2.805 30 40 HFEB N#Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1 3609679 WUPRTBXUBFJKQL-UHFFFAOYSA-N 405.479 2.858 30 40 HFEB CCCCc1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 5271415 CWTJIFQNPVKFBE-PYCZEHKTSA-N 422.572 2.810 30 40 HFEB CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 9159614 BTWYQMBYOICNAT-OJVXUPTESA-N 417.350 2.851 30 40 HFEB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCCC2)cc1)c1cccc(C#N)c1 12517476 SLUIRJDHNIZSGR-UHFFFAOYSA-N 412.515 2.953 30 40 HFEB C=CCOc1ccc(C(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)cc1 30183613 CKBMBCAJEASDPK-UHFFFAOYSA-N 406.529 2.896 30 40 HFEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OC 33936384 XDJVHMUKDGEJRE-LWLIDHTLSA-N 413.470 2.871 30 40 HFEB CN(C)c1ccc(N2/C(=N/C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 5245932 DFSGCZVUNULZFM-HTSCIXTASA-N 421.588 2.934 30 40 HFEB COC(=O)[C@H](/C=N/OCc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc(Cl)c1 5511143 NCOBZTIUAMFQRW-UWSDUSPXSA-N 405.794 2.722 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2)cc1 20057202 SFFSCTWHRCJGHG-HXUWFJFHSA-N 410.470 2.844 30 40 HFEB Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2F)cc1 32504659 CUGKPYUFTFJCRZ-UGJKGHESSA-N 418.515 2.978 30 40 HFEB N#Cc1c(CCCNC(=O)CCc2nc3ccccc3[nH]2)nn(-c2ccccc2)c1N 32827944 BHARTTNUOYOVKF-UHFFFAOYSA-N 413.485 2.884 30 40 HFEB COc1ccc(Cl)cc1N1/C(=N\C(=O)C(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 100937814 NRDMTUIVLKIOAZ-GCLSFWCWSA-N 402.925 2.606 30 40 HFEB O=C(O)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 102642423 SARRHCSDTONFOG-GHNGSUTGSA-N 410.382 2.881 30 40 HFEB CC(C)OC(=O)COc1ccc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409404506 DLTITBGGYGTYIQ-BIPCEHGGSA-N 416.861 2.811 30 40 HFEB CSc1cccc(N2C(=O)N(Cc3cccc(C#N)c3)[C@H]3CS(=O)(=O)C[C@H]32)c1 6817576 VTGZWGYXDOGGLQ-RBUKOAKNSA-N 413.524 2.888 30 40 HFEB O=C(C[C@@H]1S/C(=N\C[C@H]2CCCO2)NC1=O)Nc1ccc(OC(F)(F)F)cc1 8295057 SJPHBHUCKVGHQJ-OLZOCXBDSA-N 417.409 2.680 30 40 HFEB CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccccc2C(=O)O)c([N+](=O)[O-])c1 12601154 SQTMWLWXKWZJTP-XDHOZWIPSA-N 420.447 2.770 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)c(O)c1 20309657 NDLHTKJHXUQAEG-IBGZPJMESA-N 414.433 2.680 30 40 HFEB C=C(C)COc1ccc2nc(C)n(-c3cccc(C(=O)NCCN(C)C)c3)c(=O)c2c1 20731244 AJPIQGGZTYOLKI-UHFFFAOYSA-N 420.513 2.940 30 40 HFEB C=CCNC(=O)c1ccccc1NC(=O)C1=NN(Cc2ccc(F)cc2)C(=O)CC1 40141586 RXNZHMFHDWBHCY-UHFFFAOYSA-N 408.433 2.859 30 40 HFEB Cc1ccc(-n2c(=O)/c(=C/c3ccccn3)s/c2=C(/C#N)C(=O)C(C)(C)C)cc1F 96920473 JFAXABXYLPWGEY-VOWMJTIQSA-N 421.497 2.860 30 40 HFEB CCOC(=O)[C@](NC(=O)N(C)C)(Nc1sc(C)c(CC)c1C#N)C(F)(F)F 3671508 HHJJXGKDGJKDAG-OAHLLOKOSA-N 406.430 2.995 30 40 HFEB O=C(Cc1ccc(F)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F 9187522 XNIRJZDDCYCENJ-HJBZLIQNSA-N 422.478 2.809 30 40 HFEB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C#N)N4C=Cc5ccccc5[C@@H]4[C@@H]3C2=O)cc1 9356974 AGXHHOGQOGPILH-PLACYPQZSA-N 413.433 2.902 30 40 HFEB C=CCN1CCN(C(=O)[C@H]2CCCO2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O 19015616 VAEHBNGIPIGQFL-JTHBVZDNSA-N 419.525 2.943 30 40 HFEB COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC(=O)O)cc1OC 19904170 QALCCIZACCQWPU-LJQANCHMSA-N 411.410 2.757 30 40 HFEB Cc1cc(NC[C@@H]([C@H]2CCOC2)N2CCOCC2)n2c(nc3ccccc32)c1C#N 24204534 WHURJHAJHBBEJP-UWJYYQICSA-N 405.502 2.817 30 40 HFEB N#Cc1cc(N)ccc1N1CCN(C(=O)COc2ccc(Br)cc2)CC1 70462173 XNZACPLSOPDHJP-UHFFFAOYSA-N 415.291 2.631 30 40 HFEB CCOC(=O)c1ccc(N=c2[nH]c3nonc3[nH]c2=N/N=C/c2sccc2C)cc1 408974596 BSMQOQJNSGCACL-KEBDBYFISA-N 423.458 2.593 30 40 HFEB COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(Br)c1OCC(N)=O 409225589 PXNBJANQSYRGCG-UFWORHAWSA-N 408.208 2.981 30 40 HFEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCc3cccs3)nnc12 3258642 BZCQNXSXAOPMHE-UHFFFAOYSA-N 411.512 2.700 30 40 HFEB COc1cc(C#N)ccc1OCC(=O)c1cc(C)n([C@@H]2CCS(=O)(=O)C2)c1C 9437862 WSIMBSQPAKDIKV-MRXNPFEDSA-N 402.472 2.607 30 40 HFEB O=S(=O)(Nc1nccs1)c1ccc(-c2ccc(/C=N/n3cnnc3)o2)cc1 9763030 OFZQRJRUVYLCCY-AWQFTUOYSA-N 400.445 2.678 30 40 HFEB COc1ccc(/C(CCC(=O)N2CCOCC2)=N\N=c2/[nH]cnc3ccccc23)cc1 12810384 PMVMTUZFVJOEQE-QOMWVZHYSA-N 419.485 2.516 30 40 HFEB Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccn1 13693050 XUHPMGHTDPLPHR-IBGZPJMESA-N 403.442 2.605 30 40 HFEB O=C(Cc1ccccc1)N[C@@H](C(=O)O)[C@@H](O)c1ccc(/N=C\c2ccccc2O)cc1 16478599 YHIUHAZYYVUUBO-RDCFJGSHSA-N 418.449 2.988 30 40 HFEB O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F 101305950 ZTNXOJMRWWNVBR-GFGLJSBJSA-N 404.488 2.670 30 40 HFEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C(F)(F)F)cc1)C1CC1 5321807 ZGFSRPCAKAXAFU-SDKJVGCKSA-N 404.435 2.717 30 40 HFEB O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccccc2F)/C1=C(\O)c1cccs1 8996817 OZQFFBORKFYMFI-SELCWUDQSA-N 416.474 2.641 30 40 HFEB C#CCNS(=O)(=O)c1cccc(C(=O)Nc2cc3c(cc2OCC)C[C@H](C)O3)c1 12764204 FQISHQGBIZXVIR-AWEZNQCLSA-N 414.483 2.573 30 40 HFEB CN(C)CCN1C(=O)C(O)=C(C(=O)c2cn(C)c3ccccc23)[C@H]1c1cccnc1 13688680 VIONZRBVDDFGFT-HXUWFJFHSA-N 404.470 2.713 30 40 HFEB CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 16740949 JTPUPLUTVNQJAJ-JVBYBSERSA-N 422.450 2.843 30 40 HFEB C=CCNc1nc(N2CCN(C(=O)c3ccco3)CC2)nc2c1C(=O)CC(C)(C)C2 20801819 PJQDJHPEUZOMBQ-UHFFFAOYSA-N 409.490 2.785 30 40 HFEB COc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(C)CC3)C2=O)cc1OC 22934488 HKXDBSKECOKVGW-BKUYFWCQSA-N 410.470 2.773 30 40 HFEB CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1OC 32634512 OSQBKDSUXJBCCL-KGYVCRTCSA-N 416.952 2.996 30 40 HFEB CCN(Cc1cccc(F)c1)C(=O)CN1C(=O)N[C@](C)(c2cccc(C#N)c2)C1=O 58216357 KJFVVTDZKSVWIQ-JOCHJYFZSA-N 408.433 2.513 30 40 HFEB O=c1c2c3c(sc2ncn1/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)CCCC3 59433751 BQORNVYZZXURGX-FBCYGCLPSA-N 415.387 2.741 30 40 HFEB CCOc1cc(C#N)cc(Br)c1OCC(=O)NC1CCC(C)(O)CC1 79018535 RNWCWTTWRGYRRM-UHFFFAOYSA-N 411.296 2.908 30 40 HFEB COc1ccc(CN2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 101318338 PKGBRBMYIGYRSH-XJUSPUEMSA-N 416.524 2.606 30 40 HFEB COCc1cc(C)n(CC(=O)N2CCc3cc(Br)ccc32)c(=O)c1C#N 8391224 FQZXSBFUGIJBDQ-UHFFFAOYSA-N 416.275 2.527 30 40 HFEB C=CCOc1cccc(NC(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)c1 10337763 CRZVCEQODBPURY-UHFFFAOYSA-N 419.459 2.873 30 40 HFEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc2cc3c(cc2s1)OCCO3 11751943 YFMOVUQVLZIFPB-UHFFFAOYSA-N 410.455 2.816 30 40 HFEB N#Cc1cccc(NC(=O)NCCNc2nc3cc4c(cc3cc2C#N)OCO4)c1 35292174 VUSISUVJLJTAHL-UHFFFAOYSA-N 400.398 2.940 30 40 HFEB C=CCOc1cccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)c1 44900077 NYILICHZIDQWTM-UHFFFAOYSA-N 407.467 2.642 30 40 HFEB NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)/C(=N/Nc2ccccc2Cl)C1=O 100423265 MDXNCSNPPGEQGN-ZHZULCJRSA-N 402.823 2.506 30 40 HFEB Cc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)n1-c1ccc2c(c1)OCO2 409405539 HRLNCQHZZUFOTM-LATRNWQMSA-N 403.438 2.964 30 40 HFEB C=CCN1C(=O)/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C(=O)NC1=S 683798 IITLDHVPDQYMRO-XNTDXEJSSA-N 410.411 2.595 30 40 HFEB Cc1cc([C@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc(C)c1O 5535226 HMGYBDGQUUNHGQ-INIZCTEOSA-N 415.449 2.571 30 40 HFEB biogenic Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2)cc1 32502868 VPTJKEMTLDFUJT-QNWGQDPCSA-N 418.515 2.978 30 40 HFEB CCc1n[nH]c(=S)n1/N=C/c1cc(I)c(O)c(OC)c1 45925710 HZBHMBRLGRKBRV-MKMNVTDBSA-N 404.233 2.704 30 40 HFEB Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(F)c2)c(C)n1 102736646 OAYMREKAXGORRP-LFVOPCPISA-N 412.465 2.606 30 40 HFEB CCN(C(=O)Cn1c(C)c(Br)c(COC)c(C#N)c1=O)c1ccccc1 409368965 VEZDUNUZXWYHAW-UHFFFAOYSA-N 418.291 2.990 30 40 HFEB COCc1c(Br)c(C)n(CC(=O)Nc2cccc(OC)c2)c(=O)c1C#N 409373066 SQMOBGXOWJYFKF-UHFFFAOYSA-N 420.263 2.585 30 40 HFEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OC(C)C 409406650 KPKZUQKEDPZTQA-DFEHZGFQSA-N 413.430 2.922 30 40 HFEB Cc1c(/N=C2\SCC(=O)N2/N=C/c2ccccc2O)c(=O)n(-c2ccccc2)n1C 1469724 HQMFRSRJNXRPPH-FNUFSRGGSA-N 421.482 2.787 30 40 HFEB Cc1cs/c(=N\N=C\c2cc(Br)c(O)c(Br)c2)n1N 4482820 IFRNQAJUZDZBQA-RVEPPMEUSA-N 406.103 2.737 30 40 HFEB CCN(CC)c1ccc(N2/C(=N/C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 5204643 PTNFQYGSXNNQOE-GPASRXLFSA-N 407.561 2.544 30 40 HFEB O=C(Cc1ccc(F)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 5205248 ZEGLBVUTUCPPLZ-WFJJUKAGSA-N 404.488 2.670 30 40 HFEB CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\N=C3CCCC3)NC2=O)cc1 5408492 JPRBKZQWOQYIHN-HNNXBMFYSA-N 402.476 2.710 30 40 HFEB C=CCNc1nnc(S[C@H](C)C(=O)NCC(=O)Nc2c(C)cccc2C)s1 5785773 VBSMTWJBJICXAO-CYBMUJFWSA-N 405.549 2.988 30 40 HFEB CCCc1nc(N2CCN(CC(=O)N3CCC(C)CC3)CC2)c(C#N)c2c1CCC2 6759625 RCLDCNKHGGWESQ-UHFFFAOYSA-N 409.578 2.775 30 40 HFEB O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@H]2c2ccc(Br)cc2)c2ccccc21 9850424 HAWAQEIBAKBLFC-ZDUSSCGKSA-N 422.238 2.991 30 40 HFEB CCOC(=O)N1CCN(CC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)CC1 12990138 FDNPGWBOZMUJJY-UHFFFAOYSA-N 409.490 2.678 30 40 HFEB CC(=O)Oc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1Br 408756115 TXTRJAREYZDWPW-VCHYOVAHSA-N 411.277 2.995 30 40 HFEB C=CCN1C(=O)/C(=C/c2ccc(-c3cccc(C(=O)OC)c3C)o2)C(=O)NC1=S 408903719 XJLOPWMFMUQXNQ-LFIBNONCSA-N 410.451 2.854 30 40 HFEB CC(=O)OCC(=O)[C@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@@]21C 1569982787 MONKXVNQUJNHLQ-CXVBKNKASA-N 414.498 2.535 30 40 HFEB CCOc1ccc([C@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)cc1 3646529 PKOSGGJJKOJQLE-INIZCTEOSA-N 401.422 2.637 30 40 HFEB CC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)[C@]1(NC(=O)C1CCCCC1)C(F)(F)F 12402687 ZFEFYLCRSXFRPG-BEFAXECRSA-N 416.440 2.868 30 40 HFEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1 15527677 ONQIUYIUSXLKCX-UHFFFAOYSA-N 422.510 2.505 30 40 HFEB Cc1c(/N=C2\SCC(=O)N2/N=C/c2ccc(O)cc2)c(=O)n(-c2ccccc2)n1C 16711875 GUFOKAWDHJZLPA-FNUFSRGGSA-N 421.482 2.787 30 40 HFEB C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(N2CCCC2=O)c(C)c1 30850872 VRFAISDFWYWSDF-UHFFFAOYSA-N 413.499 2.838 30 40 HFEB COc1cccc(Cn2c(SC/C(O)=N/c3ncn[nH]3)nc3ccccc3c2=O)c1 33175347 CCHAADFXIVYPGO-UHFFFAOYSA-N 422.470 2.952 30 40 HFEB CCOC(=O)c1c(NC(=O)C[C@@H]2S/C(=N/C)N(C)C2=O)sc2c1CC[C@H](C)C2 100889343 KQIXCFROECSWIJ-DAOJTPNPSA-N 423.560 2.938 30 40 HFEB CNCCCc1[nH]nc(NC(=O)c2cccc3c2CCN3C(=O)OC(C)(C)C)c1C#N 1650684383 STRITPSVOKGSOW-UHFFFAOYSA-N 424.505 2.983 30 40 HFEB CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12C(=O)N(CC)c1ccccc12 10339248 NGLFBEYHRUOSCN-HSZRJFAPSA-N 410.470 2.698 30 40 HFEB C=CCN1C(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)C(F)F)cc3)cc2C1=O 13095834 PTKSMAXMYRLCIR-UHFFFAOYSA-N 420.393 2.717 30 40 HFEB N#Cc1ccccc1CSCCNC(=O)c1cccc(S(=O)(=O)NC2CC2)c1 18107838 BLPJDLQDMNUEFW-UHFFFAOYSA-N 415.540 2.662 30 40 HFEB C#CCNS(=O)(=O)c1cccc(C(=O)N(C)Cc2ccc(N(CC)CC)cc2)c1 24187728 YWKYBRRSFWWBRB-UHFFFAOYSA-N 413.543 2.717 30 40 HFEB CN(Cc1ccc(Cl)s1)C(=O)CN(C)S(=O)(=O)Cc1ccccc1C#N 40050841 SAVCXFGGCYCMCN-UHFFFAOYSA-N 411.936 2.693 30 40 HFEB CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12C(=O)Nc1ccc(Cl)cc12 85406007 WYMZLGLEPOLSNF-OAQYLSRUSA-N 416.861 2.937 30 40 HFEB COc1ccc(Cl)cc1N1/C(=N\C(=O)C(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 100937824 NRDMTUIVLKIOAZ-MHLBVLOLSA-N 402.925 2.606 30 40 HFEB O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cc2c(cc1Br)OCO2 101357491 RUFGSPYMQCBMRA-HZNZDUQGSA-N 403.232 2.709 30 40 HFEB CCOC(=O)c1sc(NC(=O)CN2CCN(c3ccccc3)CC2)c(C#N)c1C 408545813 AHWLBHOHCUFNJK-UHFFFAOYSA-N 412.515 2.866 30 40 HFEB COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(OC)c1OC 3094424 UEECBNUWJDFWAR-LJQANCHMSA-N 401.459 2.861 30 40 HFEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(OCc2nccn2C)cc1 40134901 APLFINLXKHWNTA-UHFFFAOYSA-N 405.458 2.747 30 40 HFEB C=CCNS(=O)(=O)c1cccc(C(=O)NC[C@H](c2ccc(C)o2)N2CCCC2)c1 58245123 GFIQDMZWJOVMEN-LJQANCHMSA-N 417.531 2.619 30 40 HFEB Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccco1 102519852 WQUQXDQXENTAEI-ZMESVYRVSA-N 422.485 2.918 30 40 HFEB O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1ccccc1 104173130 MTBPSDHNGXGHOO-JBCNATCCSA-N 424.472 2.970 30 40 HFEB Cc1cccn2c(=O)c3cc(C#N)c(=O)n(-c4cccc(Br)c4)c3nc12 6809408 GEDDKUIZROEDOF-UHFFFAOYSA-N 407.227 2.941 30 40 HFEB COc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(C)C)cc1OC 8996326 NIRVFKVCNFRUTK-SELCWUDQSA-N 416.499 2.749 30 40 HFEB COc1cc(/C=N/n2c(O)nc3c([nH]c4ccc(Cl)cc43)c2=O)cc(OC)c1O 17056661 OSKHOLZIYYYYOQ-ODCIPOBUSA-N 414.805 2.842 30 40 HFEB COc1ccc(F)cc1CN1CCN(CCC(=O)Nc2sccc2C#N)CC1 22816538 ZCBAHGSRQYJBNI-UHFFFAOYSA-N 402.495 2.914 30 40 HFEB CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl 32503672 QHNJXWJXLWUZFE-DBOZTHHTSA-N 400.953 2.983 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cc1F 102748684 HXDLYUUZKUSWCQ-LFVOPCPISA-N 416.424 2.957 30 40 HFEB O=c1c2c3c(sc2ncn1/N=C/c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1)CCCC3 408732047 ONBDSPITGQAQDN-FBCYGCLPSA-N 415.387 2.741 30 40 HFEB C[C@@H](OC(=O)CCC(=O)N1CCC(c2ccccc2)=N1)C(=O)Nc1ccc(C#N)cc1 5435241 RIZAIBQCLWILEX-MRXNPFEDSA-N 418.453 2.845 30 40 HFEB C=CCn1c(COc2ccccc2F)nnc1SCC(=O)NC[C@H]1CCCO1 14018256 LWRSMADJPGKKGL-CQSZACIVSA-N 406.483 2.570 30 40 HFEB C=CCn1c(S[C@@H](C)c2nc(-c3ccco3)no2)nnc1[C@H]1CCS(=O)(=O)C1 29740157 VTUGHLNAVBCHBA-RYUDHWBXSA-N 421.504 2.863 30 40 HFEB CC(=O)Oc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C3CCCCC3)NC2=O)cc1 32597889 AFZTUJDQXNXNSL-INIZCTEOSA-N 402.476 2.848 30 40 HFEB C=CCSc1nnc(NC(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)s1 225804111 SFMXVPCOBAZOBT-UHFFFAOYSA-N 412.562 2.838 30 40 HFEB CCOC(=O)[C@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccco1 812550 LTJDXVTVFBFOIU-QFBILLFUSA-N 403.456 2.970 30 40 HFEB CCOC(=O)c1sc(NC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)c(C#N)c1C 953159 JIZDTKFWIYVJQO-LLVKDONJSA-N 411.439 2.728 30 40 HFEB CCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(C(=O)OC)CC1 4857091 PDQWBDBNPRKULK-MRXNPFEDSA-N 409.490 2.543 30 40 HFEB N#CCOc1ccccc1C1=NO[C@@H]2[C@@H]3C[C@@H]([C@H]4C(=O)N(C5CCCCC5)C(=O)[C@@H]34)[C@H]12 9236927 JLJPUMLUNPNBGY-BIPLRESBSA-N 419.481 2.892 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(O)c2)cc1 25179761 XCBHOFHKAFCRDF-HXUWFJFHSA-N 410.470 2.931 30 40 HFEB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCc3ccc(C#N)cc3)c2)C[C@H](C)O1 3311771 LAQCAEQTSKKJRY-HOTGVXAUSA-N 414.483 2.713 30 40 HFEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(OC)cc3)nnc12 3599496 KDVNBNIMTMRDDR-UHFFFAOYSA-N 421.482 2.970 30 40 HFEB CC(C)c1ccc(N2/C(=N/C(=O)[C@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 11907167 BBGUOQWKORCLHO-IIGMVCTCSA-N 408.545 2.590 30 40 HFEB O=C(O)C[C@H]1S/C(=N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)NC1=O 33499096 YIOVARZNHPSYCZ-BPGOPIFBSA-N 422.806 2.904 30 40 HFEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N3CC[C@@H](C(C)C)C3)nnc12 79071462 DJNWCNYCXXUTGM-OAHLLOKOSA-N 411.531 2.827 30 40 HFEB CCCCCCCC(=O)N[C@H](N[C@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl 98048287 ADUZMCGYZNVDAN-AAEUAGOBSA-N 407.791 2.936 30 40 HFEB Cc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 102863348 KZUUSLLVYBXGMB-JBCNATCCSA-N 406.482 2.749 30 40 HFEB O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@H]1C[C@H]2CC[C@H]1C2 245229246 RWJRVEMMXMVYRK-CQAOXPGCSA-N 404.557 2.515 30 40 HFEB COC(=O)COc1ccc(Br)cc1/C=N/Nc1ncccc1[N+](=O)[O-] 409075368 XOCXFAZNTLNSBS-QGMBQPNBSA-N 409.196 2.750 30 40 HFEB C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)NCC(=O)O)CC[C@@]43C)[C@H]1CC[C@@H]2O 504207543 UMCOPRVWQAHGFW-SNRYVQHZSA-N 418.534 2.884 30 40 HFEB C=C1[C@@H](C(=O)Nc2ccc3c(c2)OCCO3)[C@@H]1C(=O)Nc1ccc2c(c1)OCCO2 4176670 SNOSXSLMEBRNQD-WOJBJXKFSA-N 408.410 2.608 30 40 HFEB CC1(C)CC(=O)C2=C(C1)O[C@@]1(C)[C@H]([N+](=O)[O-])CS(=O)(=O)[C@@H]1[C@@H]2c1ccccc1 5302901 SOSIPSNVMAZTPY-CIWUYKSXSA-N 405.472 2.645 30 40 HFEB C=CCn1c(=O)c(CCC(=O)N2CCN(CC)CC2)nc2cc(C(F)(F)F)ccc21 20572912 UXDOXUHYJSTLHZ-UHFFFAOYSA-N 422.451 2.698 30 40 HFEB N#Cc1cccc(NC(=O)CN2N=C(c3nc(-c4ccccc4)no3)CCC2=O)c1 71328292 PRLPEOUMSVWMGZ-UHFFFAOYSA-N 400.398 2.573 30 40 HFEB Cc1ccc(CSC[C@@H](NC(=O)OC(C)(C)C)C(=O)ON2C(=O)CCC2=O)cc1 71788041 JMTFQOBMHSNDOP-OAHLLOKOSA-N 422.503 2.729 30 40 HFEB C=CCSc1nnc(NC(=O)[C@H](C)N(c2ccc(F)cc2)S(C)(=O)=O)s1 224031890 GTNUALJLSNTQQK-JTQLQIEISA-N 416.525 2.749 30 40 HFEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cc2cccc3ccccc23)CC1 6331028 JXWKFJAFKXSXIT-UHFFFAOYSA-N 419.506 2.787 30 40 HFEB COc1ccc(N2/C(=N/C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl 6658461 PXBCYXZHSKNXFP-YPGHYDSLSA-N 402.925 2.606 30 40 HFEB COC(=O)c1ccc(S(=O)(=O)NCCNc2nc3c(C)cccc3cc2C#N)cc1 12646252 KCTSOPQYSNPIDC-UHFFFAOYSA-N 424.482 2.592 30 40 HFEB N/C(=N\OC(=O)CCCCCN1C(=O)c2ccccc2C1=O)c1cccc([N+](=O)[O-])c1 13957810 RNVKUDALSNTTRM-UHFFFAOYSA-N 424.413 2.615 30 40 HFEB N#Cc1c(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)sc2c1CCC2 21847659 SAKNBLCMVILAKW-UHFFFAOYSA-N 424.526 2.593 30 40 HFEB COC(=O)CSc1nc2n(n1)[C@H](c1cccc(O)c1)C1=C(C[C@@H](C)CC1=O)N2 22608646 VPIOKDAYSUHOPP-BMLIUANNSA-N 400.460 2.517 30 40 HFEB N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl 101303741 VSLKGFCGSYPKNR-SQOMMQFJSA-N 404.300 2.508 30 40 HFEB CN(C)c1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1Br 222369472 IVBZAGPXOHXALC-FQCRUMPMSA-N 414.303 2.902 30 40 HFEB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC#N)cc2)cc1 226087032 DEGYRJOLXROSIE-UHFFFAOYSA-N 401.488 2.704 30 40 HFEB C=CCN1CCN(C(=O)CN2CCCC2)[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O 257238202 HJYXDJZMNPNXCL-QHCPKHFHSA-N 418.541 2.612 30 40 HFEB Cc1nn(C)c(C(=O)Nc2sc(C(=O)N(C)C)c(C)c2C#N)c1Br 2778740 GLJARTTWNJVMPV-UHFFFAOYSA-N 410.297 2.687 30 40 HFEB C=CCNC(=O)CN1CCN(CC(=O)c2cc(C)n(-c3ccc(C)cc3)c2C)CC1 22013858 MJYSRYQSGCXCDS-UHFFFAOYSA-N 408.546 2.505 30 40 HFEB COc1cc(OC)cc(-c2nnc(SCc3cc(O)n4ncc(C#N)c4n3)o2)c1 40114148 OWQCMWQSYJNMRC-UHFFFAOYSA-N 410.415 2.666 30 40 HFEB N#Cc1ccc(S(=O)(=O)N(C(=O)CCc2nc(-c3ccco3)no2)C2CC2)cc1 40157185 FVSDKVKWNUGNNB-UHFFFAOYSA-N 412.427 2.514 30 40 HFEB Cc1nn2c(nnc3c(=O)n([C@H](CS)C(=O)O)ccc32)c1-c1ccc(Cl)cc1 40396007 BLZYABZOANRLMV-CYBMUJFWSA-N 415.862 2.624 30 40 HFEB COCCN(C)C[C@@H]1CCCN1CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 106922396 BDUZLQDVHMECNN-HOTGVXAUSA-N 404.580 2.726 30 40 HFEB C#CCOc1c(Br)cc([C@H]2NC(=O)NC(C)=C2C(=O)OCC)cc1OC 408813138 FIZWKYWNNWAOSC-OAHLLOKOSA-N 423.263 2.661 30 40 HFEB N#Cc1ccc([C@H](Sc2nc(O)c3cnn(-c4ccccc4)c3n2)C(N)=O)cc1 524534414 RVSDYZVPIDWNNB-INIZCTEOSA-N 402.439 2.711 30 40 HFEB N#CCSc1ccccc1NC(=O)CN1C(=O)N[C@@H](CCc2ccccc2)C1=O 3355245 SFZBMVJKMVYOQP-KRWDZBQOSA-N 408.483 2.794 30 40 HFEB COc1cc(/C=N/N2C(=O)NC3(CCC(C)CC3)C2=O)cc(Br)c1O 3433067 LMNIRPYQQKCQPE-DJKKODMXSA-N 410.268 2.998 30 40 HFEB C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3c(C)cccc3C)cc2)C1 4559331 DTSULTFAWMVPDZ-SFHVURJKSA-N 421.497 2.976 30 40 HFEB CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc(C)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 4687760 QQNPKADHMMJIPE-FQEVSTJZSA-N 411.458 2.730 30 40 HFEB COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCC#N 5724813 OURDAPWVHXOQQV-GZTJUZNOSA-N 405.410 2.881 30 40 HFEB N#Cc1c(N2CCCC2)nc(N2CCOCC2)c2c1CCN(Cc1ccccc1)C2 13817256 MPBHTXNDRPQPEX-UHFFFAOYSA-N 403.530 2.948 30 40 HFEB CSc1ncccc1C(=O)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N 25163122 OHUBTHQHBUNICS-UHFFFAOYSA-N 410.478 2.945 30 40 HFEB CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl 32503737 CJYSFNNLUYAROX-BDNKIJGJSA-N 400.953 2.983 30 40 HFEB N#Cc1ccc(Oc2cccc(C(=O)N3CCN(CCC(=O)NC4CC4)CC3)c2)cc1 72284828 JHUMIALCRJWISM-UHFFFAOYSA-N 418.497 2.777 30 40 HFEB CCc1nnc([C@H]2C(=N)S/C(=C\c3ccc(OCC(=O)O)c(OC)c3)C2=O)s1 107756355 GBGCOLZVUBBKSE-MGKJZFSOSA-N 419.484 2.990 30 40 HFEB CC(=O)Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br 409401317 BDHKANGUAOYIEW-GVAFMPQTSA-N 403.232 2.515 30 40 HFEB CCc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)cc1 5088396 VPMUOYRVQKZEKU-OAHLLOKOSA-N 414.483 2.869 30 40 HFEB CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)[C@@H](C)C[C@]4(C)[C@H]3C(=O)C[C@@]21C 17287319 XCOPDCRBAKMLDQ-GIRPMRAMSA-N 416.514 2.807 30 40 HFEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)cc1 409297715 MCGAQLCKWAOZLG-UHFFFAOYSA-N 416.231 2.813 30 40 HFEB CO[C@@H]1CC(=O)[C@]23C(=O)N[C@H](CC(C)C)[C@@H]2C(C)=C[C@H](O)[C@@H]3C=CCC[C@H]2O[C@]12C 1534676397 DHCMROBHCOUVLU-DGERKXGFSA-N 417.546 2.552 30 40 HFEB Cn1c(=O)nc(O)c2nc(C/C(=N/c3ccc(Cl)cc3)c3ccccc3)c(=O)[nH]c21 1616030575 DEWWFAHHTPUKQT-HAHDFKILSA-N 421.844 2.739 30 40 HFEB CCN1CCN(CC#CCOC2CCN(c3cccc(C(F)(F)F)n3)CC2)CC1 1889108791 NFPSDJOFGHGKGF-UHFFFAOYSA-N 410.484 2.727 30 40 HFEB COc1ccc(N2/C(=N/C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 4476062 POBYGQBVMCBALO-GPASRXLFSA-N 402.497 2.610 30 40 HFEB N#Cc1c(N2CCN(CC(=O)N3CCCCC3)CC2)nc(-c2ccco2)c2c1CCC2 6764269 JSXREXMOQWWEII-UHFFFAOYSA-N 419.529 2.836 30 40 HFEB C=C(C)Cn1c(=O)c2c(nc3n2CC(C)=NN3Cc2ccccc2Cl)n(C)c1=O 8725132 DGPSRHHTOSXRMH-UHFFFAOYSA-N 412.881 2.522 30 40 HFEB N#Cc1cc(NCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)ccc1Cl 12934001 PQYOELQBAGJSJG-QGZVFWFLSA-N 403.891 2.844 30 40 HFEB CCN(CC)CCNC1=N/C(=C/C=C\C=N/N(C)C(=S)SC)C(C)=NN1C 17129156 HNKZFUVSYRTEPF-ODBJKWOFSA-N 409.629 2.601 30 40 HFEB CC(C)(O)C#Cc1ccc(CN2CC[C@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)cc1 19080858 YFSNGQASNUYADN-NRFANRHFSA-N 414.509 2.944 30 40 HFEB Cc1cc(C)n2nc(C(=O)OCC(=O)/C=C3\N(C)c4ccccc4C3(C)C)nc2n1 32941822 FBVAGCDSRWQIDP-WQRHYEAKSA-N 405.458 2.779 30 40 HFEB N#Cc1cc2cc3c(cc2nc1NCCCNC(=O)COc1ccccc1)OCO3 35311928 ZKTWQLCNNRRLLI-UHFFFAOYSA-N 404.426 2.832 30 40 HFEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 102925804 MFZCDHIHSSWHCT-WOOAAIBNSA-N 409.442 2.887 30 40 HFEB C#Cc1ccc(NC(=O)CCc2c(C)nn(-c3ccc(S(N)(=O)=O)cc3)c2C)cc1 1640258170 WFPGCIJVZJSTIE-UHFFFAOYSA-N 422.510 2.689 30 40 HFEB N#Cc1ccc(NC(=O)CSc2nnc(N3CCCC3)n2C[C@@H]2CCCO2)cc1 12989103 DUGGYAHDKUZBKD-KRWDZBQOSA-N 412.519 2.660 30 40 HFEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(I)cc1)[C@@H]1C=C[C@@H]2C12CC2 100058723 NJDZIZYSGJRXKN-HPJRRFGBSA-N 418.234 2.822 30 40 HFEB C=CCSc1nnc(NC(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)s1 225479931 AXOYZXULIBQSSY-UHFFFAOYSA-N 412.562 2.838 30 40 HFEB O=C(COc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1)N1CCOCC1 409244552 FJOKBRHUCBNEIK-JJIBRWJFSA-N 409.486 2.511 30 40 HFEB COc1ccc(/C=N/N2CCN(/N=C/c3ccc(OC)c(OC)c3)CC2)cc1OC 1700690 FWAKOWKZXOFNHS-DFEHQXHXSA-N 412.490 2.707 30 40 HFEB Cc1cc(Br)ccc1NC(=O)CN(C)CC(=O)NC1(C#N)CCCC1 8170388 OZMGHYCXKYOQAF-UHFFFAOYSA-N 407.312 2.580 30 40 HFEB CC[C@]1(c2ccc(OC)cc2)NC(=O)N([C@H](C)C(=O)Nc2ccc(C#N)cc2)C1=O 8326835 YHAPVGNFWHLUBO-JLCFBVMHSA-N 406.442 2.751 30 40 HFEB CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 100937719 PCKQUHNCGYSCAW-RGHHBTPQSA-N 417.350 2.707 30 40 HFEB C=CCN(Cc1ccccc1Cl)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C 11689717 BUBVHZLOJVTNBQ-UHFFFAOYSA-N 405.907 2.907 30 40 HFEB C=CCOc1ccc(CN(C)CC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1 40009570 VHPSSEGVAIHKGK-UHFFFAOYSA-N 424.501 2.940 30 40 HFEB Cc1noc2ncc(C(=O)N3CCN(c4oc(-c5ccco5)nc4C#N)CC3)cc12 40080521 QQLWSNQPVSERNZ-UHFFFAOYSA-N 404.386 2.613 30 40 HFEB COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2cc(C#N)ccc2O3)cc1 225823862 FCWIOLOMDOUHAA-UHFFFAOYSA-N 412.467 2.756 30 40 HFEB C=CCOc1c(OCC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-] 409404172 CRGVJTCLJIDNMB-DFEHZGFQSA-N 411.414 2.699 30 40 HFEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC2CC2)c1 2656494 HGIIQMVNYPSOFP-UHFFFAOYSA-N 414.483 2.503 30 40 HFEB N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc2c(=O)[nH]c3ccccc3n12 3325325 PAQJUHSLWWKAED-UHFFFAOYSA-N 410.846 2.827 30 40 HFEB CC(C)(C)NC(=O)CCN(/N=C/c1ccccc1)C1=NS(=O)(=O)c2ccccc21 5837535 CDWOOOZOVUWQMH-PXLXIMEGSA-N 412.515 2.776 30 40 HFEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1 9451091 KILDNONXOQANBS-YXNMBULNSA-N 416.524 2.887 30 40 HFEB Cc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c(C)c1 13058303 MPDXVJPPMRXCRP-UHFFFAOYSA-N 407.517 2.575 30 40 HFEB C=CCN1C(=O)c2ccc(C(=O)N3CCCc4c(C(=O)OC)cccc43)cc2C1=O 25191783 VLXRRMGGLUGPQO-UHFFFAOYSA-N 404.422 2.848 30 40 HFEB COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2)cc1 101310833 TWLBLUDLMOXFDY-CQOSDQHZSA-N 416.524 2.539 30 40 HFEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@@H]1c1ccc(OC)c(OC)c1 102805471 KVCDCQKZJVDFIR-GHNGSUTGSA-N 401.415 2.673 30 40 HFEB C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(C)cc1)c1ccccc1 4730579 PMYNRLFLXHDAKR-MFKUBSTISA-N 402.458 2.616 30 40 HFEB N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl 6658812 KBOAHYCHBAZFKG-RRPDAFEBSA-N 404.300 2.508 30 40 HFEB CN(C)CCN1C(=O)C(O)=C(C(=O)c2cn(C)c3ccccc23)[C@H]1c1ccncc1 13690870 IZDWESAYZKSVDQ-HXUWFJFHSA-N 404.470 2.713 30 40 HFEB C=CCN1C(=O)N=C(O)/C(=C\c2ccc(-c3cc(C(=O)O)cc(C(=O)O)c3)o2)C1=O 15008709 KDAKAAFWKLSZDN-NTEUORMPSA-N 410.338 2.831 30 40 HFEB COc1cc(/C=N/c2ccc(N3CCOCC3)c(Cl)c2)ccc1OCC(N)=O 100384183 UNEZKMHVRBBNMT-FSJBWODESA-N 403.866 2.800 30 40 HFEB COCc1c(Br)c(C)n(CC(=O)Nc2ccccc2OC)c(=O)c1C#N 409368888 RFMBXBUAILIWHI-UHFFFAOYSA-N 420.263 2.585 30 40 HFEB C=CCN(C(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1)c1nc2c(s1)CCCC2 40062673 XFLIJELVFCEHDP-KRWDZBQOSA-N 409.515 2.661 30 40 HFEB C=CCN1CCN(C(=O)c2nnn(-c3ccc(Cl)cc3)c2-c2cccnc2)CC1 67262927 SHUOBWNZLXIQBV-UHFFFAOYSA-N 408.893 2.927 30 40 HFEB CCN(CC)c1ccc(N2/C(=N\C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 101301495 XYELVXZVUQPNJA-YTLYVFJMSA-N 409.577 2.790 30 40 HFEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)cc1 102716176 YLEQKZAWCXXBTR-YDJIHCHBSA-N 409.486 2.852 30 40 HFEB O=C(O)c1cc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)ccc1O 408739879 BHDRWYGCUKCUQE-NXSNIQIJSA-N 417.830 2.510 30 40 HFEB C=CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@@H]2Cn2cnc3ccccc32)c1 534462375 HHTDRDZKYISHPG-GOSISDBHSA-N 424.526 2.805 30 40 HFEB CN1CCN(CC#CCOC2CCN(Cc3ccccc3C(F)(F)F)CC2)CC1 1888853391 RHBAVMMMDLYHPD-UHFFFAOYSA-N 409.496 2.937 30 40 HFEB C=CCN1C(=O)N/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccccc2)C1=O 4700590 LGPNCDGKVFJBKA-GHRIWEEISA-N 407.426 2.791 30 40 HFEB COc1cc(C#N)ccc1OC(=O)[C@H](CCSC)N1C(=O)c2ccccc2C1=O 7058501 VBMWVTLOVLIPSX-INIZCTEOSA-N 410.451 2.890 30 40 HFEB CCc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)N3CCNC(=O)C3=C2C(=O)OC)cc1 14671981 LRBRBFFANLECGO-SFHVURJKSA-N 408.498 2.848 30 40 HFEB Cc1nnc(/N=C(\O)CN2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)s1 24193280 KJYBQVOFQBCNSN-UHFFFAOYSA-N 402.476 2.801 30 40 HFEB Cc1ccc(OCc2nnc(S[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)n2N)c(C)c1 32853968 NKHSCEIZUJHGPJ-MGPUTAFESA-N 416.551 2.723 30 40 HFEB Cc1cccc(NC(=O)CN(C)CC(=O)Nc2c(C#N)cnn2-c2ccccc2)c1C 48302686 MBLZRVZTIZHDAT-UHFFFAOYSA-N 416.485 2.870 30 40 HFEB O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 84489136 AYLLUUFINLPSDM-HTSCIXTASA-N 400.525 2.921 30 40 HFEB CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1ccccc1 100878747 PLQSNAATUVDBKA-QQMHEVNUSA-N 417.512 2.724 30 40 HFEB Cc1ccc([C@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN(C)C)o1 102511395 HUSLRNFNMGXNPS-ZMESVYRVSA-N 422.485 2.836 30 40 HFEB COc1ccc2[nH]c3c(=O)n(/N=C/c4cc(OC)c(OC)c(OC)c4)cnc3c2c1 2271029 ZFQFGKPLAQORHV-AUEPDCJTSA-N 408.414 2.794 30 40 HFEB CC1(C)Cc2cccc(OCC(=O)OCc3nc4ccccc4c(=O)n3CC#N)c2O1 8193865 PSLWGDVIXBHJFT-UHFFFAOYSA-N 419.437 2.756 30 40 HFEB O=[N+]([O-])c1ccc(N/N=C/Cc2nnnn2-c2ccc(Cl)cc2)c([N+](=O)[O-])c1 8648632 ZQIRNQJXYWIAEH-CAOOACKPSA-N 402.758 2.773 30 40 HFEB CCOc1cc2c(cc1CNC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C)O[C@H](C)C2 24501572 NJHSWVIAVBCOLD-CYBMUJFWSA-N 409.486 2.835 30 40 HFEB C=CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nc2ncccc2c1=O 32885496 FOANCOIIHFXEOD-UHFFFAOYSA-N 412.471 2.726 30 40 HFEB CC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)N(CCC#N)c1ccc(F)cc1 97653884 FMYLKURCMPKKRB-XSFVSMFZSA-N 409.417 2.793 30 40 HFEB Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2[C@H]2C[C@H]3CC[C@H]2C3)cc1 251474409 MERIJSYXVBFTQC-LZRMUXJJSA-N 418.584 2.823 30 40 HFEB O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@@H]1/C=N\Cc1ccccc1 408538275 ZUWVBUGTMGTEOP-UWOKGBPVSA-N 400.232 2.919 30 40 HFEB CCOC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21 1889204 QJRIVIJJEWXTDO-ZCXUNETKSA-N 407.382 2.648 30 40 HFEB Cc1cc(C)nc(N/C(=N/C(=O)CC(C)C)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)n1 10382035 QADMHQWDUDWUEB-MSOLQXFVSA-N 422.533 2.715 30 40 HFEB N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)oc1N1CCOCC1 12421193 CFQPDGNFVIDMQB-UHFFFAOYSA-N 416.503 2.615 30 40 HFEB CCOC(=O)c1c(NC(=O)C[C@H]2S/C(=N/C)N(C)C2=O)sc2c1CC[C@H](C)C2 100889342 KQIXCFROECSWIJ-YCSHPELKSA-N 423.560 2.938 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1F 102748687 HXDLYUUZKUSWCQ-WOOAAIBNSA-N 416.424 2.957 30 40 HFEB COc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN(C)C)cc1OC 104232615 XEWCAIZMTLIQST-WOOAAIBNSA-N 414.458 2.670 30 40 HFEB C=CCOc1ccc(NS(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)cc1 225710640 KPUIDHGYBGWBON-UHFFFAOYSA-N 416.455 2.714 30 40 HFEB C#CCN1C(=O)S/C(=C\c2cn(CC(=O)NC[C@@H]3CCCO3)c3ccccc23)C1=O 409139681 CVZKLWWEUZVNOD-YLRSXTQRSA-N 423.494 2.606 30 40 HFEB COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](c2ccc(OC)cc2)[C@H](C#N)C(=O)N3)cc1 19957484 YIMXRQYSLOUBQW-IRXDYDNUSA-N 417.425 2.754 30 40 HFEB O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@@H]1c1ccco1)c1ccc(Cl)cc1 27663819 VRGYMWJHORSISL-XJKSGUPXSA-N 421.858 2.698 30 40 HFEB O=C(O)[C@H](CS)n1ccc2c(cnc3c(-c4ccc(Cl)cc4)cnn32)c1=O 40397319 XZSHGIHVGZSDNP-HNNXBMFYSA-N 400.847 2.920 30 40 HFEB CCc1ccc(-n2c(=O)/c(=C/c3ccncc3)s/c2=C(/C#N)C(=O)C(C)(C)C)cc1 96793301 MKDXLVMPSHFKHK-FYNIDAKTSA-N 417.534 2.975 30 40 HFEB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1O 105475488 GEFJMVKDLDMMAP-DHDCSXOGSA-N 412.398 2.602 30 40 HFEB CCOc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)ccc1OCc1ccccc1C#N 408914930 ZWBIPHGYLLAWQV-LICLKQGHSA-N 421.478 2.792 30 40 HFEB CS(=O)(=O)N(C[C@@H](O)Cn1cc(/C=N/O)c2ccccc21)c1ccc(Cl)cc1 9849114 WESHPYSURMLHQO-GVLJNOETSA-N 421.906 2.930 30 40 HFEB C=CCNc1nc(C(=O)OCC(=O)N2CCN(Cc3cccc(C)c3)CC2)cs1 14242775 DPDMITNYJAFIGN-UHFFFAOYSA-N 414.531 2.551 30 40 HFEB COc1cccc(/C=C\c2c(C(=O)O)nn(-c3ccccc3OC)c(=O)c2C#N)c1 409205627 DFXUXQKWQQHDEX-KHPPLWFESA-N 403.394 2.990 30 40 HFEB COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@@H](c2ccccc2OC)N2NN=NC2=N1 3634075 MADOTFKPHTWSHM-GOSISDBHSA-N 405.414 2.912 30 40 HFEB Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(Cl)cc1 13724246 JZDHJNOCHZYPFB-QGZVFWFLSA-N 402.882 2.820 30 40 HFEB O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 15894427 AYLLUUFINLPSDM-XJUSPUEMSA-N 400.525 2.921 30 40 HFEB C=CCN1CCN(C(=O)[C@H]2CCCO2)C[C@H](Cc2cccc(-c3cccnc3)c2)C1=O 19015466 WCCZLAHRYUAVRY-XZOQPEGZSA-N 419.525 2.943 30 40 HFEB CCCS(=O)(=O)N1CCC[C@@H](/C(O)=N/c2nc(-c3ccccc3OC)n[nH]2)C1 40154209 ARSRBRQZZFZGHM-CYBMUJFWSA-N 407.496 2.520 30 40 HFEB O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccs2)/C1=C(\O)c1ccccc1 102882017 DJVJKZZQUACHMY-WOOAAIBNSA-N 412.511 2.892 30 40 HFEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc(Br)c1O 105540382 NHOSSFPJIXFCTK-WKFPSESGSA-N 417.259 2.694 30 40 HFEB Cc1nc(Nc2ncc(C#N)s2)ccc1C[C@H]1COCCN(C(=O)N(C)C)C1 257324014 WMVAMCKWUYDQNF-CQSZACIVSA-N 400.508 2.634 30 40 HFEB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(C#N)c2)C1 260753610 ZXPOUWQUYQAXDJ-HNNXBMFYSA-N 417.462 2.745 30 40 HFEB N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C#N)cc1 4176899 MQNARQOIDVFIPJ-UHFFFAOYSA-N 407.455 2.629 30 40 HFEB COC(=O)C1=C(C(=O)c2cccc(OC)c2)[C@@H](c2ccccc2OC)N2NN=NC2=N1 10232279 MDSJRYKLCHKABG-GOSISDBHSA-N 421.413 2.612 30 40 HFEB O=C(N[C@@H]1CSC/C1=N\Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1 13476097 RLMVOTJQFIMDFA-OQCHKFKFSA-N 401.404 2.816 30 40 HFEB C=CCN1/C(=N/C(=O)c2ccc(Cl)cc2Cl)S[C@@H]2CS(=O)(=O)C[C@@H]21 13623755 UGMNCQKSAMEWJN-PQKGRCELSA-N 405.328 2.890 30 40 HFEB N#Cc1c(NC(=O)CSc2nnc(-c3ccco3)n2N)sc2c1CCCC2 14075631 CYAUJPYXFAOMTA-UHFFFAOYSA-N 400.489 2.795 30 40 HFEB N#Cc1ccc(COC(=O)[C@@H]2C[C@H](O)CN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1 18372690 JLCYEXPPSAGBAV-KBAYWCCJSA-N 408.498 2.780 30 40 HFEB C=C(C)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCCCC4)[nH]c(=O)c32)cc1 19818974 JJDPAVWWHAEVBR-MRXNPFEDSA-N 407.474 2.858 30 40 HFEB COc1cc(/C=N\NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O 35984017 AIHGUERSCNMINM-MTJSOVHGSA-N 411.487 2.519 30 40 HFEB C#CCNS(=O)(=O)c1ccc(C(=O)N(C)[C@H](c2ccccc2)c2ccccn2)cc1 40135117 KQWGEZDWYOGCGU-JOCHJYFZSA-N 419.506 2.855 30 40 HFEB C/C=C/C1=CC2=C(CO1)C(=O)[C@@](C)(OC(=O)c1c(C)cc(O)cc1OC)[C@@H](O)C2 96111522 KFFKMHLZUAKCOH-IHMXKHASSA-N 400.427 2.745 30 40 HFEB biogenic,in-vitro Cc1ccc(F)c(S(=O)(=O)/C(C#N)=N/Nc2ccc(C(=O)n3ccnc3)cc2)c1 98212061 SZHPKUIROAOMMQ-HKOYGPOVSA-N 411.418 2.742 30 40 HFEB C#CCn1/c(=N/C(=O)c2cccc3ccccc23)sc2cc(S(N)(=O)=O)ccc21 100875730 JVVYYBBAGZEXJX-LNVKXUELSA-N 421.503 2.878 30 40 HFEB CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl 101303114 IASNCRPOIXCFAJ-YKHTYXQRSA-N 400.953 2.983 30 40 HFEB O=C1[C@H]2[C@H](C(=O)N1/N=C/c1ccccc1I)[C@H]1C=C[C@H]2C12CC2 253561698 CJYWIYKRFDSKML-VEOYCTDQSA-N 418.234 2.822 30 40 HFEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3OC)C2=O)cc(OC)c1O 409175420 YWKUDXGEXLXQQU-RVDMUPIBSA-N 424.478 2.969 30 40 HFEB CCCCCCCn1c(S[C@H](CC)C(=O)OCC)nc2c1c(=O)[nH]c(=O)n2C 2306162 DFSOIBHXTUJZBT-CYBMUJFWSA-N 410.540 2.828 30 40 HFEB CNC(=S)N/N=C/c1ccc(OS(=O)(=O)c2cc(C)ccc2C)c(OC)c1 6674497 KAYBUVOXSQUQAY-RGVLZGJSSA-N 407.517 2.508 30 40 HFEB N#Cc1ccc(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1 7698939 SZWQNROWVGNVEJ-UHFFFAOYSA-N 410.433 2.992 30 40 HFEB CN(CC(=O)Nc1ccc(F)c(F)c1F)CC(=O)N(CCC#N)c1ccccc1 13060985 FJVPVGOIERQISW-UHFFFAOYSA-N 404.392 2.921 30 40 HFEB COc1cccc(CC(=O)NCCNc2nc3cc4c(cc3cc2C#N)OCO4)c1 35311937 HEWSVKICXKQCST-UHFFFAOYSA-N 404.426 2.615 30 40 HFEB CC(C)=NNc1nc2c(N3CCN(S(C)(=O)=O)CC3)c(Cl)ccc2s1 72230189 ZZWIDBNWFRVBEP-UHFFFAOYSA-N 401.945 2.839 30 40 HFEB Cc1cc(C[C@H](C)NC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)n[nH]1 89599188 WUQLNEGZVULJPR-ZDUSSCGKSA-N 408.462 2.802 30 40 HFEB O=C(O)CN1C2=C(C(=O)CCC2)C(c2ccc(O)c([N+](=O)[O-])c2)C2=C1CCCC2=O 409042456 KWVBOAIRIQCGMO-UHFFFAOYSA-N 412.398 2.798 30 40 HFEB CC(C)(C)NC(=O)NC(=O)COC(=O)c1ccccc1N/C=C/C(=O)C(F)(F)F 6365326 CFYNODKBESUYRJ-CMDGGOBGSA-N 415.368 2.525 30 40 HFEB C=CCOc1cccc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3ccccc3O2)c1 30940813 NINGXZZTYLDOJR-LJQANCHMSA-N 402.472 2.807 30 40 HFEB CC1=C[C@@H]2/C=C(\C)CC[C@H](O)[C@H](O)/C=C/C(=O)[C@]23C(=O)N[C@H](CC(C)C)[C@H]3[C@@H]1C 253388152 GCIKKGSNXSCKCP-UBJJLKCYSA-N 401.547 2.933 30 40 HFEB biogenic,in-vitro CC1=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@@]32C(=O)C=C[C@H](O)[C@H](O)CC1 254142670 GCIKKGSNXSCKCP-HAMAZVHSSA-N 401.547 2.933 30 40 HFEB biogenic,in-vitro CCC/N=C(\O)COc1coc(CN2CCN(c3ccccc3OC)CC2)cc1=O 56949919 GKMCEWLCVPXXJE-UHFFFAOYSA-N 415.490 2.716 30 40 HFEB C=CC(C)(C)[C@]12C=C(OC)C(=O)N3[C@@H](C(C)C)C(=O)N[C@]31N(OC)c1ccccc12 72320098 KANZNGGFUBNDNY-NMNUPHIUSA-N 411.502 2.699 30 40 HFEB biogenic,in-vitro O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2 101309736 KIYDPVNUNJVULQ-RBCLOPEUSA-N 418.584 2.905 30 40 HFEB O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1)C1CC1 101311433 VLAPYUISKPAMPQ-RFJJIOGSSA-N 404.435 2.717 30 40 HFEB Cc1nc2ccccc2nc1N1CCC(OCC#CCN2CCN(C(C)C)CC2)CC1 1889138809 MHNCPRJQCRNNJT-UHFFFAOYSA-N 421.589 2.953 30 40 HFEB Cc1n[nH]c(=S)n(/N=C/c2cc(Br)c(O)c(Br)c2)c1=O 943989 LZHVIMIMXKRCMV-LNKIKWGQSA-N 420.086 2.722 30 40 HFEB COc1cc2ncn(CCCC(=O)OCc3cccc(C#N)c3)c(=O)c2cc1OC 12709192 MFHYYVCRVXKJQW-UHFFFAOYSA-N 407.426 2.809 30 40 HFEB COC(=O)C1=C(C(=O)c2ccccc2)C(=O)C(=O)N1c1cccc(C(F)(F)F)c1 2500864 HDAYFSSKBOCRBE-UHFFFAOYSA-N 403.312 2.931 30 40 HFEB CC(C)Cc1n[nH]c(/N=C(\O)CNC(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1 72401332 MLCMDEJGLXZHCS-UHFFFAOYSA-N 419.917 2.776 30 40 HFEB N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl 101308767 SIAWFUYXQJVGAG-BMIAZUDFSA-N 404.300 2.508 30 40 HFEB Cc1ccccc1N1/C(=N\C(=O)Cc2ccc(F)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21 101312084 QUQRGKHJZGFHOJ-QNWGQDPCSA-N 418.515 2.978 30 40 HFEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2c[nH]c3ccccc23)[C@H]1c1ccncc1 102750888 YMFQJCCLVOFKAC-YDJIHCHBSA-N 404.470 2.936 30 40 HFEB CCOC(=O)/C(=N\Nc1c(C)n(C)n(-c2ccccc2)c1=O)C(=O)c1ccccc1 102994738 BKPZYCSNASCZJF-CLCOLTQESA-N 406.442 2.698 30 40 HFEB C=CCSc1nnc(NC(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)s1 223480499 ZBFOLBQRRRJZIX-UHFFFAOYSA-N 412.562 2.838 30 40 HFEB CC(=O)Nc1ccc(/C(C)=N/N=c2[nH]c3nonc3[nH]c2=Nc2ccc(F)cc2)cc1 408721168 LUIHQWFJOISCLE-KBKYJPHKSA-N 420.408 2.534 30 40 HFEB C=CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O 408805822 HVJMHWGRCOUULC-LICLKQGHSA-N 423.381 2.835 30 40 HFEB Cc1ccc(S(=O)(=O)N/N=C/c2ccc(O)c(I)c2)cc1 408905555 ZFCCQEGANOQBSL-CXUHLZMHSA-N 416.240 2.618 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)cc1OC 5799890 QBGOUWSPACNXBU-NHFXJNLRSA-N 410.470 2.687 30 40 HFEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)O[C@H](C(=O)N1CCCC1)c1ccccc1 7074274 NJKCHWOPOWOSKJ-NRFANRHFSA-N 407.470 2.703 30 40 HFEB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)cc1 12544333 GDLQVHOFWWSKGV-UHFFFAOYSA-N 406.427 2.515 30 40 HFEB C[C@@H](OC(=O)c1ccccc1SCC(N)=O)C(=O)Nc1ccc(C#N)c(Cl)c1 16334318 WDMSZUHSRCOULC-LLVKDONJSA-N 417.874 2.973 30 40 HFEB N#Cc1cc2cc3c(cc2nc1SCC(=O)N1CC(=O)Nc2ccccc21)OCO3 35311834 ZRQIFDCGXGLUDN-UHFFFAOYSA-N 418.434 2.913 30 40 HFEB CCN(CC)c1ccc(N2/C(=N\C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 101301340 PTNFQYGSXNNQOE-ZNWLFMFGSA-N 407.561 2.544 30 40 HFEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)cc1 102879410 YMCYWHPPAXCIMT-JBCNATCCSA-N 424.472 2.888 30 40 HFEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OC 409408906 ZUUYGGUDHHEJCN-NXKWAJLKSA-N 419.275 2.997 30 40 HFEB C=CCN1C(=O)[C@]2(C(C(=O)c3ccccc3)=C(O)C(=O)N2CCOC)c2ccccc21 6732629 XTGSKESHZWFPLM-XMMPIXPASA-N 418.449 2.598 30 40 HFEB O=C(O)CN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@H]1c1ccccc1 9460755 FZRWLLOKXIWSTE-IBOXJLQUSA-N 416.227 2.955 30 40 HFEB Cc1ccc(C(=O)N[C@H](C(=O)OCC(=O)[C@@H](C#N)c2nc(C)cs2)C(C)C)cc1 9534237 OYISRHLOTUVIBZ-AEFFLSMTSA-N 413.499 2.934 30 40 HFEB CCOc1ccc(/C=N/OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1OC 40159317 LVLNLKCBDUOQDM-HZHRSRAPSA-N 413.474 2.920 30 40 HFEB CCOC(=O)C1CCN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@H]23)CC1 6623683 WNPHQPQTIHYUDG-RZAOMFONSA-N 405.535 2.787 30 40 HFEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccco1)c1cc2ccccc2o1 8827811 BPSPEQDKIYCDKZ-HXUWFJFHSA-N 422.437 2.936 30 40 HFEB COc1ccc(-c2nc(SCC(=O)NCc3ccccc3)[nH]c(=O)c2C#N)cc1 31610562 CIEVLOMBBMXJQI-UHFFFAOYSA-N 406.467 2.726 30 40 HFEB CS(=O)(=O)N(CCCC(=O)Nc1ccc(CC#N)cc1)c1ccc2c(c1)OCO2 408704447 NMSOOPGMTMMJSS-UHFFFAOYSA-N 415.471 2.666 30 40 HFEB COc1cccc2cc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)c(=O)oc12 3313685 FIHQKAWTFGBVSY-UHFFFAOYSA-N 406.394 2.905 30 40 HFEB C=CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3cccc(OC)c3)cc2C1=O 5569644 XYFPJUSLJMOZRL-CYBMUJFWSA-N 408.410 2.661 30 40 HFEB CCCCCCCC[n+]1cccc(C(=O)N2c3c(nc(N)[nH]c3=O)N[C@H](C)[C@@H]2C)c1 8757535 INZXOUIJUWOAQI-CVEARBPZSA-O 413.546 2.849 30 40 HFEB C[C@H](OC(=O)c1ccccc1SCC(N)=O)C(=O)Nc1ccc(C#N)c(Cl)c1 16334320 WDMSZUHSRCOULC-NSHDSACASA-N 417.874 2.973 30 40 HFEB O=C1C(Sc2nnc[nH]2)=C/C(=N/S(=O)(=O)c2cccs2)c2ccccc21 101910668 MJZRFSPMMFHWTB-NDENLUEZSA-N 402.482 2.917 30 40 HFEB O=C(Cc1cccs1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 102679475 PKQDXLWKYOLEAN-SVQNHAPJSA-N 406.554 2.588 30 40 HFEB COCc1c(Br)c(C)n(CC(=O)Nc2ccc(C)cc2)c(=O)c1C#N 409369432 NKZYJRISUCKVPR-UHFFFAOYSA-N 404.264 2.884 30 40 HFEB N#CC1(NC(=O)CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)CCCC1 5169201 PIWQXEGJOWCDNX-XMMPIXPASA-N 416.481 2.629 30 40 HFEB N#Cc1c(NC(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)sc2c1CCC2 5298761 MECDLRWSCIHDSN-CYBMUJFWSA-N 407.542 2.962 30 40 HFEB CCOc1ccc(/C=N/n2c(O)nc3c([nH]c4ccc(OC)cc43)c2=O)cc1OC 8768007 KVBDRRHUYJCCFD-SSDVNMTOSA-N 408.414 2.882 30 40 HFEB O=C(Cc1ccc(F)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1 9487758 NDMPSFRILPXNJM-RKRZTECPSA-N 422.478 2.809 30 40 HFEB Cc1cc(N2CCC[C@H](C(=O)N3CCOCC3)C2)n2c(nc3ccccc32)c1C#N 12544580 PFGMXBQQPXJJDX-KRWDZBQOSA-N 403.486 2.743 30 40 HFEB CCOC(=O)NC(=O)[C@H](C#N)/C=N/CCNc1ncc(C(F)(F)F)cc1Cl 20219083 VMUHWEWBBSYXTD-MCTRZUOISA-N 405.764 2.649 30 40 HFEB COC(=O)CSc1nc2n(n1)[C@@H](c1ccc(F)cc1)C1=C(C[C@@H](C)CC1=O)N2 22608601 RTSKPVXNXJELLV-QGHHPUGFSA-N 402.451 2.950 30 40 HFEB N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl 101303749 VSLKGFCGSYPKNR-RYMPHZRMSA-N 404.300 2.508 30 40 HFEB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OC 106756427 GXQMLADPEMJSKF-AQTBWJFISA-N 414.483 2.756 30 40 HFEB CC[C@H](C)Oc1c(OC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-] 409404480 CZQMRTSLXWVRCF-TUEPYVCHSA-N 413.430 2.922 30 40 HFEB O=C1C(Br)=C(Br)C(=O)C1(Br)Br 1610548 JVROKIVKBQCTIW-UHFFFAOYSA-N 411.669 2.626 30 40 HFEB C[C@]12C(=O)N(/N=C/c3ccc([N+](=O)[O-])cc3)CC(=O)N1CCc1c2[nH]c2ccccc12 1876386 CUYWLCMLWUZTQP-HPARJBSBSA-N 417.425 2.552 30 40 HFEB N#Cc1c(NC(=O)CSc2nnc(-c3cccnc3)n2N)sc2c1CCCC2 3396030 BYDAQRTVMHAHIQ-UHFFFAOYSA-N 411.516 2.597 30 40 HFEB CC1(C)Cc2c(C#N)c(OCC(=O)NC[C@H]3CCCO3)nc(-c3ccco3)c2CO1 12324290 WULYJCLUHCSQHT-CQSZACIVSA-N 411.458 2.739 30 40 HFEB CN1CCc2c(C#N)c(SCC(=O)Nc3nccs3)nc(N3CCCC3)c2C1 20647675 LQDAZUZKLXBCRZ-UHFFFAOYSA-N 414.560 2.729 30 40 HFEB C=CCn1c(S)nc2cc(C(=O)NCc3ccccc3CN(C)C)ccc2c1=O 24083502 NZMMEMQNPCCLKE-UHFFFAOYSA-N 408.527 2.863 30 40 HFEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCO[C@H](C)C2)c1 32865131 PMVKYICJJRIVGW-QGZVFWFLSA-N 400.500 2.929 30 40 HFEB CCCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(C#Cc3ccccn3)c2)C1 48331958 VMAZYGDLVSECPZ-LJQANCHMSA-N 411.527 2.872 30 40 HFEB CC(C)/N=C(\O)COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O 56949921 MPHNWPSFKPHSCJ-UHFFFAOYSA-N 403.454 2.845 30 40 HFEB O=C1C=C/C(=N/S(=O)(=O)c2ccc(Br)cc2)C=C1Br 101081072 AKXZKZXCCIGWTP-DHDCSXOGSA-N 405.067 2.997 30 40 HFEB Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccco1 102517995 UVMUFQDKFBMGLL-WENBPLFZSA-N 408.458 2.609 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCO)[C@@H]2c2ccc(N(C)C)cc2)cc1 102802411 MCYLYRJTOOPPAW-YDJIHCHBSA-N 410.470 2.565 30 40 HFEB CCN1CCN(CC#CCOC2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC1 1889108777 ISMMYSMCWYCRCO-UHFFFAOYSA-N 410.484 2.727 30 40 HFEB C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)NC(=O)CS3)cc1 2632857 FSCRVEYXGZXPBQ-UHFFFAOYSA-N 405.457 2.648 30 40 HFEB O=C(/C(Cl)=C/Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C(F)(F)F 5533954 KAYKFGRUTHIZIF-FLIBITNWSA-N 406.773 2.901 30 40 HFEB Cc1cccn2c(=O)c3cc(C#N)c(=O)n(-c4ccc(Br)cc4)c3nc12 6809409 GHHDNTHBYHSUTB-UHFFFAOYSA-N 407.227 2.941 30 40 HFEB O=C(COc1ccccc1Cl)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1 8705738 QKSBDXLPMPLNGF-UHFFFAOYSA-N 407.879 2.828 30 40 HFEB C=CCn1c(SCC(=O)N2C[C@H](C)O[C@H](C)C2)nnc1-c1ccc([N+](=O)[O-])cc1 10540717 FDVVSIQHBDBODJ-OKILXGFUSA-N 417.491 2.767 30 40 HFEB N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)NCc2ccc(Cl)cc2)CC1 14232865 RUDXTFHBUUGJFD-UHFFFAOYSA-N 417.918 2.929 30 40 HFEB NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)/C(=N\Nc2ccc(Cl)cc2)C1=O 100530595 YBTADOKSSCFPJM-XSFVSMFZSA-N 402.823 2.506 30 40 HFEB CCCCCCC[C@@H](O)CCC(=O)O[C@@H](C)C(=O)N1CCN(c2ncccn2)CC1 101456497 IAZAHDGMBPUUQP-RBUKOAKNSA-N 420.554 2.559 30 40 HFEB CCOC(=O)[C@@]1(C#N)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc2c(c1)OCO2 218164720 KBOSWTUQJDJAMR-IRFCIJBXSA-N 413.451 2.737 30 40 HFEB O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@H]1C[C@H]2CC[C@H]1C2 245228971 KIYDPVNUNJVULQ-FGTMFKIPSA-N 418.584 2.905 30 40 HFEB C=CCNc1nc(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cs1 3527989 PKJUHFZAQILQPA-UHFFFAOYSA-N 421.276 2.868 30 40 HFEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccccc2C)nnc1[C@@H]1CCS(=O)(=O)C1 12789350 KAFIQENUVGFNET-LSDHHAIUSA-N 420.560 2.794 30 40 HFEB COc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCN(C)C)cc1 20219699 XOKRFNYDCHXOGR-FQEVSTJZSA-N 410.470 2.844 30 40 HFEB O=C1N(C[C@H]2CO2)[C@H](c2ccccc2)N2C(=O)N(C[C@H]3CO3)[C@H](c3ccccc3)N12 102665592 JNKSXJHURXOFMG-MUGJNUQGSA-N 406.442 2.572 30 40 HFEB COC(=O)[C@@H](C)n1c(C)c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc21 409404916 FIHLNFIIGITYGB-DYFWIGMVSA-N 405.454 2.825 30 40 HFEB N#Cc1ccnc(OC[C@@H]2CCCN(S(=O)(=O)Cc3cc(F)ccc3F)C2)c1 1775971895 XHISDAIPQCPESQ-OAHLLOKOSA-N 407.442 2.852 30 40 HFEB O=C(Cc1ccc(F)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 5202649 PKBFLIZPVDIMDM-FWRKBDRZSA-N 418.515 2.665 30 40 HFEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl 9309616 LSWLKMNOQROKNJ-LCSDASQFSA-N 412.842 2.980 30 40 HFEB C/N=C1\S[C@H](CC(=O)Nc2sc3c(c2C(=O)OC)CC[C@@H](C)C3)C(=O)N1C 12438327 BUABPVFNCRGLRQ-SGONDYPDSA-N 409.533 2.548 30 40 HFEB Cc1ccccc1-n1c(C)cc(C(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)c1C 44040530 UZAGALYNEFVUKD-UHFFFAOYSA-N 402.454 2.815 30 40 HFEB CN(Cc1cccc(C#N)c1)CN1C(=O)N[C@@](c2ccccc2)(C(F)(F)F)C1=O 58431776 ANMPWSBZJWZKDA-LJQANCHMSA-N 402.376 2.957 30 40 HFEB COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H](C)O)c1 5409055 VKIGSOLUEUBDGP-VBKZILBWSA-N 411.454 2.971 30 40 HFEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2)C1CCCCC1 9487934 KDXYRYJNXIPUTJ-CLOLTHTBSA-N 422.528 2.597 30 40 HFEB C=C(CO)[C@@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@H]2C3=O)O1 13813088 ZJMLELXRQUXRIU-ZLGUVYLKSA-N 410.422 2.676 30 40 HFEB biogenic CCOc1ccc(S(=O)(=O)N/N=C\c2c[nH]nc2-c2ccc(OC)cc2)cc1 17081872 WSQRNANKBLQQCM-BKUYFWCQSA-N 400.460 2.796 30 40 HFEB COc1cc(/C=N/c2ccc(O)cc2)ccc1OC(=O)C[C@H]1SC(=O)NC1=O 103653719 XKZHTSIJARHMQG-OVEPSTSESA-N 400.412 2.799 30 40 HFEB C=CCNC(=O)[C@]1(Cc2ccc(-c3cccnc3)cc2)CN(C(=O)[C@@H]2C[C@H]2C)CCO1 253591356 MNBUSEMZFWDTOZ-KPCPBYSCSA-N 419.525 2.847 30 40 HFEB C=CCNC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1cc(C)ccc1OC 408587704 TYMPUHUAGYTITK-UHFFFAOYSA-N 404.488 2.510 30 40 HFEB CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C](O)C[C@@]21C 1560407714 ZLNQLAZNVRHVGB-CEDBDYPOSA-N 415.506 2.918 30 40 HFEB COCCNC(=O)c1c(N)n(/N=C/c2cccc(C)c2)c2nc3ccccc3nc12 2254328 YYNYICKSAIPQLB-DHRITJCHSA-N 402.458 2.734 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)cc1OC 5799804 PNBWMDBJYWHGSE-LFVOPCPISA-N 414.458 2.670 30 40 HFEB CCOc1cc(/C=N/NC2=NC(=O)CS2)ccc1OC(=O)c1ccccc1OC 6537641 IGWUVMUFRPCUTM-SRZZPIQSSA-N 413.455 2.866 30 40 HFEB CCCCn1c(CCC(=O)Nc2ccc(C#N)cc2)nc2c1c(=O)[nH]c(=O)n2CCC 6648146 BCYWYEHPMKFEGM-UHFFFAOYSA-N 422.489 2.539 30 40 HFEB N#Cc1ccc(NC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 13012629 NEPPIJHGRXNVCX-GOSISDBHSA-N 414.443 2.648 30 40 HFEB COc1ccc([C@@H]2[C@H](C(N)=O)N3C=Cc4ccccc4[C@@H]3C2(C#N)C#N)cc1OC 35828582 PIHDTVDPNVAXPG-NJDAHSKKSA-N 400.438 2.716 30 40 HFEB C[C@@H]1C[C@@H](NC(=O)CCCC(=O)Nc2ccccc2C#N)C(=O)N1c1ccccc1 89920112 YFRVMJUGUFKBOV-OXQOHEQNSA-N 404.470 2.977 30 40 HFEB CCN(CC)c1ccc(N2/C(=N\C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1 101319221 WSPKUMYEODQIFK-ZYGCFWSJSA-N 421.588 2.853 30 40 HFEB Cc1ccc(N/N=C2\C(=O)C(c3nc4ccccc4s3)=C(N)N2C[C@@H](C)O)cc1 103432459 OLBZORJAEKSGHJ-BKOFDCQASA-N 407.499 2.923 30 40 HFEB C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34/C=N/O)[C@]1(O)CC[C@@H]2C1=COC(=O)C1 118917621 SLLODQQGCJRULY-SRJIZQEDSA-N 419.518 2.507 30 40 HFEB CN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)SC1=Nc1ccc2c(c1)OCO2 408964287 QNRJHVKCKBLGKW-SQJGXBMISA-N 411.439 2.513 30 40 HFEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)cc1 20171686 NFMIEDADHAJRPS-HXUWFJFHSA-N 407.470 2.786 30 40 HFEB Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2)cc1 32506213 CREIDUHOFFQDFD-CQOSDQHZSA-N 400.525 2.839 30 40 HFEB CCCCCCCOc1ccc(/C=c2\sc3nc(=O)c(C)nn3c2=O)cc1OC 100927682 HDRPXROCXUVSCZ-AQTBWJFISA-N 415.515 2.725 30 40 HFEB C=CCn1/c(=N/C(=O)c2ccc(SC)cc2)sc2cc(S(N)(=O)=O)ccc21 101041577 AXBUAMJODDYQFL-ZZEZOPTASA-N 419.553 2.999 30 40 HFEB C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(/N=C/c2ccccc2[N+](=O)[O-])C1=O 2632422 LHADXWPJWPYDML-FWOHHPOZSA-N 404.329 2.997 30 40 HFEB C=CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(Br)cc2)c1=O 51316067 YTQALVIXWBLFCU-UHFFFAOYSA-N 414.259 2.750 30 40 HFEB C/C(=N\c1ncn(Cc2ccc(Cl)c(Cl)c2)n1)c1c(O)[nH]c(=O)sc1=O 95101224 GBWYASJWRHAEDB-FBCYGCLPSA-N 412.258 2.590 30 40 HFEB Cc1ccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 101305500 DGJFSYINUCNRHM-CQOSDQHZSA-N 400.525 2.839 30 40 HFEB Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccco1 102489482 NKSHKBXTDVOCOV-BDBAMQCISA-N 408.458 2.527 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)c(OC)c1 102744396 TVVAMKYVOMQOEE-NHFXJNLRSA-N 410.470 2.687 30 40 HFEB O=[N+]([O-])c1ccc(-c2nnc(N/N=C/c3ccc([N+](=O)[O-])o3)s2)c([N+](=O)[O-])c1 104041115 MCQZGLJSOALPEI-MKMNVTDBSA-N 405.308 2.969 30 40 HFEB COc1ccc(/C=N/NC(=N)c2nonc2N)cc1COc1ccccc1Cl 2203172 WBAKXIXEMWBKAD-LSFURLLWSA-N 400.826 2.842 30 40 HFEB CCCCNC(=O)NS(=O)(=O)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1 4180067 JFHGPBJSMPTSLG-UDWIEESQSA-N 420.447 2.839 30 40 HFEB COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@@H](c2ccccc2Cl)n2nnnc2N1 6501845 SAYHEBHGXSJMDF-QGZVFWFLSA-N 409.833 2.960 30 40 HFEB N/N=C1/C(=O)N(c2ccc(Cl)cc2Cl)C(=O)C(=O)[C@H]1c1nc2ccccc2o1 8655869 MCQVCSPRKTXCTO-ODSPIHKRSA-N 417.208 2.675 30 40 HFEB Cc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(C)c2)cc1 12559286 NCOSMHMIXIASCK-FSJBWODESA-N 402.458 2.534 30 40 HFEB C=CCn1/c(=N/C(=O)c2ccc(C)c(C)c2)sc2cc(S(N)(=O)=O)ccc21 100874706 SVNRIAGSGAKKGB-VZCXRCSSSA-N 401.513 2.894 30 40 HFEB CCCCCCCCCCCCS(=O)(=O)CCS(=O)(=O)C[C@H](C)C(N)=O 102059352 FBUMVRKHYMTHMS-KRWDZBQOSA-N 411.630 2.858 30 40 HFEB CCNC(=S)N/N=C/c1cccc(OC)c1OCC(=O)Nc1ccc(F)cc1 107789143 FCKHHDKZEXEYDZ-SSDVNMTOSA-N 404.467 2.670 30 40 HFEB C=C(C)Cn1nc(C)c(CN2[C@H]3CC[C@H]2c2cnc(N4CCOCC4)nc2C3)c1C 257332319 XWSXPAYCBAJTNL-AVRDEDQJSA-N 408.550 2.964 30 40 HFEB Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)n1 5642051 BPRSEPAFUUGUFX-UHFFFAOYSA-N 404.517 2.551 30 40 HFEB N#Cc1ccsc1NC(=O)COC(=O)CCCNC(=O)c1ccc(Cl)cc1 7779793 MMTXPHQPGJAATM-UHFFFAOYSA-N 405.863 2.965 30 40 HFEB N#Cc1ccsc1NC(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1 9377797 GFMNTONZTZFMDO-UHFFFAOYSA-N 408.468 2.773 30 40 HFEB N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)oc1NC[C@@H]1CCCO1 12421088 ULOMEJSZHJADIF-INIZCTEOSA-N 416.503 2.979 30 40 HFEB Cc1nnc(N2CCN(C(=O)Nc3ccc4c(C)cc(=O)oc4c3)CC2)c(C#N)c1C 58161342 WLEAXPIMPQXINX-UHFFFAOYSA-N 418.457 2.734 30 40 HFEB CN(CC(=O)Nc1ccccc1Br)S(=O)(=O)c1cccc(C#N)c1 5120425 FWOFTTYBKBGNCA-UHFFFAOYSA-N 408.277 2.580 30 40 HFEB COc1cc(/C=N/Nc2nn[nH]n2)ccc1OC(=O)c1cc(F)c(F)cc1Cl 6380995 JAMCRZRCLOCYEC-IFRROFPPSA-N 408.752 2.805 30 40 HFEB N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl 6658814 KBOAHYCHBAZFKG-ONYLCFQQSA-N 404.300 2.508 30 40 HFEB CN1C(=O)[C@@]2(C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 6732620 SOWKAOPUSDMETG-GYCJOSAFSA-N 418.449 2.575 30 40 HFEB CC1CCN(C(=O)CN2CCN(c3nc(C(C)C)c4c(c3C#N)CCC4)CC2)CC1 6759839 GCJZAAPBFSJSQP-UHFFFAOYSA-N 409.578 2.946 30 40 HFEB C#CCOc1cccc(CN2C[C@@H]3CCC[C@@H](C2)C3(O)c2cnc(OC)nc2OC)c1 100728502 PHMHSHGWDKJKEI-OALUTQOASA-N 423.513 2.626 30 40 HFEB Clc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc1 5201266 SCSPRWJCFWQMRX-KGENOOAVSA-N 401.902 2.798 30 40 HFEB CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C 6066697 RZAMUHXEOMZXET-ABQXZQTJSA-N 414.498 2.583 30 40 HFEB in-vitro CCOc1ccccc1/C=C1\NC(=O)N(/C=C2/C(=O)Oc3ccccc3C2=O)C1=O 17221758 HXCFWRDKNVJZBL-UMPHWWIRSA-N 404.378 2.664 30 40 HFEB C=CCn1c(SCC(=O)Nc2c(C)nn(C)c2C)nnc1[C@H](O)c1ccccc1 19626966 OZZLWIGYKHYAGI-GOSISDBHSA-N 412.519 2.627 30 40 HFEB C=C(C)COc1ccc([C@@H](CC(=O)OCC)c2oc(CO)cc(=O)c2O)cc1OC 72324411 OQDSDBSDFAAEKQ-MRXNPFEDSA-N 418.442 2.886 30 40 HFEB biogenic N#Cc1ccnc(SCC(=O)N(c2ccc(F)cc2)[C@@H]2C=CS(=O)(=O)C2)c1 78875391 HSWGPGMBMZYVPW-MRXNPFEDSA-N 403.460 2.528 30 40 HFEB Cc1ccc(N/N=C2\C(=O)C(c3nc4ccccc4s3)=C(N)N2C[C@H](C)O)cc1 103432462 OLBZORJAEKSGHJ-DEQIZCKPSA-N 407.499 2.923 30 40 HFEB N#Cc1ccc(CN2CCN3[C@H](C2)C(=O)N(Cc2ccccc2)C32CCOCC2)cc1 1772595205 BTLZYKHEJJMLFE-HSZRJFAPSA-N 416.525 2.594 30 40 HFEB COc1ccc(N2C(=O)NC(=O)[C@@H](/C=N/c3ccc(Cl)c([N+](=O)[O-])c3)C2=O)cc1 9323922 PXLMGANRGPZNGG-PCQWDSEFSA-N 416.777 2.858 30 40 HFEB CCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@H]2c2cccc(F)c2)cc1 10232114 GEVBDEBLCNEKBS-SFHVURJKSA-N 423.404 2.536 30 40 HFEB O=S(=O)(c1ccccc1)N1CCN(C/C(O)=N/c2nc3ccccc3s2)CC1 17090724 SPOCHIWNUZQOBE-UHFFFAOYSA-N 416.528 2.891 30 40 HFEB CCOC(=O)[C@H](C)Sc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2 19144430 SZBHORGVZOSENO-ZDUSSCGKSA-N 405.520 2.685 30 40 HFEB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1 226044549 XNORTECHHCLKCF-UHFFFAOYSA-N 413.499 2.900 30 40 HFEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)O)c(Br)c2)C1=O 409141207 UPQINTXWDUQCOS-IZZDOVSWSA-N 415.627 2.645 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)cc2)cc1OC 5883933 WDQKMLZULBVCOF-MRJHHRETSA-N 424.497 2.996 30 40 HFEB CC(C)(O)C#Cc1ccc(CN2CC[C@@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)cc1 19080855 YFSNGQASNUYADN-OAQYLSRUSA-N 414.509 2.944 30 40 HFEB C[C@@H](C#N)Sc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1 32739685 LVYLXUMLKHSPHO-INIZCTEOSA-N 402.545 2.592 30 40 HFEB COc1ccccc1OCC#CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 90610437 KOMYFGLDTKLIAD-UHFFFAOYSA-N 415.389 2.955 30 40 HFEB COC(=O)C1=C(C)N/C(=C/c2ccc(OCC(=O)N[C@@H](C)c3ccccc3)cc2)C1=O 408984030 HTWGFTUWKWESTC-NPRIEWAGSA-N 420.465 2.903 30 40 HFEB CC(=O)O[C@H]1C[C@H]2C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]12CO2 4212924 PHHROXLDZHUIGO-RGBOINFLSA-N 424.490 2.742 30 40 HFEB biogenic,in-vitro C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(C)c3C)cc2)C1 6035043 VAGMRSKHYGVAMM-SFHVURJKSA-N 421.497 2.976 30 40 HFEB COc1ccc(CNC(=O)NCC2CCN(c3ncccc3C#N)CC2)cc1OC 70929554 YXJLHEBBNODFOM-UHFFFAOYSA-N 409.490 2.686 30 40 HFEB O=S(=O)(N/N=C/c1ccc(OS(=O)(=O)c2ccccc2)cc1)c1ccccc1 408897540 XSNSEMUEUYKDNB-HMMYKYKNSA-N 416.480 2.767 30 40 HFEB CCCOc1c(I)cc(/C=N/n2cnnc2)cc1OCC 409063007 FIWOZSORSPBKJP-QGMBQPNBSA-N 400.220 2.952 30 40 HFEB CN(C)c1ncc(CN2CCC[C@@H]2c2cccc(Nc3ncc(C#N)s3)n2)cn1 585294067 NKADZWNVUSWKPU-QGZVFWFLSA-N 406.519 3.346 30 40 HFEB C=CCn1c(SCC(=O)NC(N)=O)nnc1-c1cc2c(s1)CC[C@@H](CC)C2 3382651 MFTHMDVGGGKQST-LLVKDONJSA-N 405.549 2.995 30 40 HFEB COc1cccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)c1OC 5576928 ACAOUJQUZNBZLK-WOOAAIBNSA-N 410.470 2.687 30 40 HFEB COc1ccc(/C=C2\Oc3cc(OCC(=O)N4CCC[C@H]4C(=O)O)ccc3C2=O)cc1 8790395 COWADODIPDZYBR-ISRVBRPNSA-N 423.421 2.766 30 40 HFEB biogenic CCOC(=O)[C@@H]1CCCN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@H]23)C1 12882869 NNDFFLFUGPXXIM-CWCNZBRYSA-N 405.535 2.787 30 40 HFEB COC(=O)COc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1 19624745 RTBNVSKSDOAVLP-FQEVSTJZSA-N 419.433 2.980 30 40 HFEB CCNC(=O)N[C@H]1CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)N(C)CCC#N)[C@H](O)[C@H]2[C@@H]1C 20467313 JTGOFPKLZCALSU-PVAHAGOESA-N 406.571 2.506 30 40 HFEB biogenic,in-vitro C=C(C)COc1ccc2nc(C)n(-c3ccc(C(=O)NCCN(C)C)cc3)c(=O)c2c1 20733874 KMFMLIXHBTVFNM-UHFFFAOYSA-N 420.513 2.940 30 40 HFEB CCOC(=O)c1ccc(C#N)c(SCC(=O)Nc2ccccc2N2CCCC2=O)n1 40040128 NVDQEGLTTSGBNM-UHFFFAOYSA-N 424.482 2.988 30 40 HFEB O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccco1 104045861 WCXQBBFCKGWOJN-GHNGSUTGSA-N 416.861 2.687 30 40 HFEB CCOC(=O)c1nn(-c2ccccc2)c2nc(-c3ccc(OC)cc3)c(C#N)c(=O)n12 1016883 NFHBYDCZYDUJSI-UHFFFAOYSA-N 415.409 2.604 30 40 HFEB CCc1ccc(NC(=O)[C@H]2CC(=O)N=C(N/N=C/c3ccc4c(c3)OCO4)S2)cc1 2353915 IOOLUPGAKCCESB-NMONLQQWSA-N 424.482 2.928 30 40 HFEB COc1ccc(Br)cc1/C=N/N(C)C1=NS(=O)(=O)c2ccccc21 4680829 FUQJQNZLJGNWFE-VCHYOVAHSA-N 408.277 2.873 30 40 HFEB N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3csc4c3CCCC4)CC2)cc1 10451859 LJJRXXPQLWQYPO-UHFFFAOYSA-N 415.540 2.645 30 40 HFEB Cc1ccc(C2=NN(C(=O)Cn3nc(C)c(C)c(C#N)c3=O)[C@@H](c3ccco3)C2)o1 14242093 GBZWIJALQSHAER-QGZVFWFLSA-N 405.414 2.604 30 40 HFEB C=CCS(=O)(=O)N1CCNC(=O)[C@@H](Cc2ccccc2-c2ccc(F)c(F)c2)C1 19016129 ITTMLXCTTMPYHO-KRWDZBQOSA-N 420.481 2.738 30 40 HFEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1 101317616 KILDNONXOQANBS-QUQDIQEOSA-N 416.524 2.887 30 40 HFEB CCOC(=O)Cn1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c2ccccc21 112264995 ZSRPVALFVATJNE-UJNNJECUSA-N 405.454 2.736 30 40 HFEB CCOC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 224779847 KEWPPYZFJBOENN-UHFFFAOYSA-N 417.443 2.728 30 40 HFEB C=CCOc1cccc(NS(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)c1 225377275 YLTWSTOFHKZDAZ-UHFFFAOYSA-N 416.455 2.714 30 40 HFEB O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@H]1/C=N/c1ccccc1O 408740862 ISEDWKDFMMZOPO-BFNDQCEFSA-N 418.272 2.921 30 40 HFEB CC(=O)Oc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br 409342331 BHHKWMPPZXIOCK-UHFFFAOYSA-N 402.204 2.672 30 40 HFEB COCc1c(Br)c(C)n(CC(=O)Nc2cccc(C)c2)c(=O)c1C#N 409370503 RVYDYKIDXUZLIV-UHFFFAOYSA-N 404.264 2.884 30 40 HFEB C=CCOc1c(Br)cc(/C=C2\NC(=O)NC2=O)cc1Br 4507710 UGRQCYSEMPWIRB-POHAHGRESA-N 402.042 2.957 30 40 HFEB C=C(C)CNC(=S)N1CCN(S(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)CC1 7580803 GKJJACLPYQNYJG-UHFFFAOYSA-N 409.621 2.986 30 40 HFEB O=C1/C(=C/c2ccc(Cl)cc2)Oc2c1ccc(O)c2CN1CCN(CCO)CC1 22468233 XCPQUJCOSWZNOB-MOSHPQCFSA-N 414.889 2.772 30 40 HFEB O=C1/C(=C/C=C/c2ccccc2)Oc2c1ccc(O)c2CN1CCN(CCO)CC1 22930747 INHWSVNHNBYHTD-HEYHWPDRSA-N 406.482 2.675 30 40 HFEB O[C@H](COC(C(F)(F)F)C(F)(F)F)CN1CCN(c2ccc(F)cc2)CC1 25329570 PVALXYHYGFSBPD-ZDUSSCGKSA-N 404.326 2.818 30 40 HFEB COC(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCN3C)cc2)cc1 102787790 AGMKRBLQSFYBBV-RELWKKBWSA-N 415.471 2.538 30 40 HFEB C#CCOc1c(Cl)cc(/C=C2/C(=O)N(CC(=O)OC)C(=S)N2C)cc1Cl 409213789 UPKVMKODAXHJBE-JYRVWZFOSA-N 413.282 2.578 30 40 HFEB COc1ccc(/C=N/N=C2/NC(=O)C[C@H](C(=O)Nc3ccc(F)cc3)S2)cc1 9331669 CKSPSBJAGJNLLW-BTZNOAQDSA-N 400.435 2.785 30 40 HFEB CCOc1cccc([C@H]2C3=C(CCCC3=O)Nc3nc(N4CCOCC4)[nH]c(=O)c32)c1 20673858 GYLHBFMFDUBNJM-SFHVURJKSA-N 422.485 2.570 30 40 HFEB CC[C@@]1(C)NC(=O)N(/N=C/c2cc(Br)cc(Br)c2O)C1=O 20934721 FADFIFJTLNCHBI-JWYAVWBNSA-N 419.073 2.972 30 40 HFEB CC(=O)OCC1=CO[C@H](OC(=O)CC(C)C)[C@@H]2C1=C[C@@H](OC(=O)CC(C)C)[C@@]21CO1 85541546 BDIAUFOIMFAIPU-YCZSINBZSA-N 422.474 2.662 30 40 HFEB biogenic,in-vitro C#CCn1/c(=N/C(=O)c2cc3ccccc3oc2=O)sc2cc3c(cc21)OCCO3 101035381 WOBLBLCNAGZAAH-FCQUAONHSA-N 418.430 2.955 30 40 HFEB O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 101306399 SMJKNEGAJIZQIQ-JDGZLABWSA-N 400.525 2.526 30 40 HFEB Cc1cccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 101312394 PHELIRSUPWYJJN-ZYGCFWSJSA-N 416.524 2.675 30 40 HFEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1 102675326 NDMPSFRILPXNJM-ZWTLYLSISA-N 422.478 2.809 30 40 HFEB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)[C@H]1C[C@H]2CC[C@H]1C2 108966128 HACMTMMHOJGIBN-WRGRXTPVSA-N 415.559 2.900 30 40 HFEB CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)O)O1 118918505 FRRZIPPXTFWZML-JBAFZSFZSA-N 402.487 2.850 30 40 HFEB in-vitro CCOC(=O)[C@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)OC(C)C)C1 4327324 NPAPKFPTTBSRAE-JKSUJKDBSA-N 410.474 2.968 30 40 HFEB COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H](C)O)cc1OC 17746677 AQIJGTCOJADQRP-XOBRGWDASA-N 411.454 2.971 30 40 HFEB Cc1nn(C)c2c(N3CCN(C(=O)c4cccc(C#N)c4)CC3)nc(C(C)C)nc12 28557727 QHIAWQPYKVSZKZ-UHFFFAOYSA-N 403.490 2.629 30 40 HFEB CNC(=O)c1nnn(/N=C\c2ccc(C)cc2)c1OCC(=O)c1ccc(Cl)cc1 33338002 XSDTVEZKXGRRQB-KSEXSDGBSA-N 411.849 2.743 30 40 HFEB C=CCN(C(=O)Cc1csc(N2CCNC2=O)n1)c1nc2c(s1)CCCC2 84638126 WWALQDJDFIZMQN-UHFFFAOYSA-N 403.533 2.770 30 40 HFEB COC[C@H](O)CN1CCC(Nc2c(C#N)cnc3ccc(OC(F)F)cc23)CC1 89409725 IUTOAKSIZVTURL-OAHLLOKOSA-N 406.433 2.591 30 40 HFEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2 101309729 XLRMKQDJFIIIPJ-REIYOJKLSA-N 422.547 2.654 30 40 HFEB C[C@@H](NC(=O)CN1C(=O)CS/C1=C\C(=O)C(C)(C)C)c1ccc2c(c1)OCO2 102802247 YSJDVYOCNNAGCK-ZUWLAJTLSA-N 404.488 2.625 30 40 HFEB C=CCSc1nnc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CC)s1 223657828 WGNUBCKVCXBRFY-UHFFFAOYSA-N 410.546 2.916 30 40 HFEB Nc1c(C(=O)NC[C@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1ccco1 2255085 XHYOIEIRLFMLBH-LFWZTCNZSA-N 404.430 2.551 30 40 HFEB O=C(Cc1ccc(F)cc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 5202733 PKBFLIZPVDIMDM-IOGQSSPCSA-N 418.515 2.665 30 40 HFEB COc1cccc(CN2/C(=N/C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 5271239 XUTBIJKZDJZMNH-HTSCIXTASA-N 422.572 2.873 30 40 HFEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccncc1 5564213 YTWXZNCYVHNKHO-YDJIHCHBSA-N 409.486 2.854 30 40 HFEB COC(=O)COc1ccccc1[C@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)c1ccccc12 19804845 VZNNGKSJHGPFAM-FQEVSTJZSA-N 419.433 2.980 30 40 HFEB C=CCNc1nc(C(=O)O[C@H](C)C(=O)NCC(=O)Nc2c(C)cccc2C)cs1 23485766 ZXZALEQSPUSLBB-CQSZACIVSA-N 416.503 2.658 30 40 HFEB O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2 101309735 KIYDPVNUNJVULQ-QGMQFBQTSA-N 418.584 2.905 30 40 HFEB O=C1N(C[C@@H]2CO2)[C@@H](c2ccccc2)N2C(=O)N(C[C@H]3CO3)[C@H](c3ccccc3)N12 102665597 JNKSXJHURXOFMG-FGYAAKKASA-N 406.442 2.572 30 40 HFEB CCOC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 224806527 IGHYALRTDAXMCZ-UHFFFAOYSA-N 418.471 2.528 30 40 HFEB CC1(C(=O)NCC(=O)NCC(F)(F)F)CCN(c2ccc(Cl)cc2C#N)CC1 561067260 OEPZZNPIMZFGKX-UHFFFAOYSA-N 416.831 2.613 30 40 HFEB O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1cccs1)c1ccc(Cl)cc1 6445940 XCMWIDBNCDBUBQ-MRXNPFEDSA-N 407.875 2.989 30 40 HFEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 6691021 KJXALNRITWRPJS-GOSISDBHSA-N 412.398 2.828 30 40 HFEB CCOc1cc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCOC)ccc1O 6783979 NFSYBQRHFYGXII-SFHVURJKSA-N 401.415 2.917 30 40 HFEB CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@]12C(=O)Nc1ccccc12 9926785 CKTSZENEGAGBOA-DAOPMYJZSA-N 420.421 2.634 30 40 HFEB C=CCN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C 11689716 JHGHYNFUNVUXCD-UHFFFAOYSA-N 405.907 2.907 30 40 HFEB CCOC(=O)N1CCN(CC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCC2)CC1 12824213 OZPMJRXXVGRNEE-UHFFFAOYSA-N 401.511 2.804 30 40 HFEB Cc1ccc(OCc2nnc(S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)n2N)c(C)c1 32853967 NKHSCEIZUJHGPJ-YWZLYKJASA-N 416.551 2.723 30 40 HFEB COc1ccc(C(=O)C2=C(CC(=O)O)C(=O)N(CC(C)C)[C@@H]2SC)cc1OC 62716455 GXTNEEIAQOYNRD-HXUWFJFHSA-N 407.488 2.845 30 40 HFEB CCOC(=O)Oc1ccc2c3c1O[C@H]1C(=O)C=C[C@H]4[C@H](C2)N(C(=O)OCC)CC[C@@]314 96316330 OIMGGBNBEIKFKD-GPYTYOPGSA-N 413.426 2.763 30 40 HFEB biogenic,in-vitro C/C(=N/NC(=N)N)[C@@H](CN(C)C)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 104296043 BTUNDGVYJMCZIF-LJVJYMEISA-N 421.501 2.667 30 40 HFEB O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])cc1Br 408590901 RJAYWBXBWRTHDW-DFWQEVIXSA-N 404.220 2.888 30 40 HFEB O=[N+]([O-])c1ccc(N/N=C/Cc2nnnn2-c2ccc(Br)cc2)cc1 4369056 NYJPIJWPYFYSQR-LICLKQGHSA-N 402.212 2.973 30 40 HFEB N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl 6659670 YKYANFPRXLAOPT-XRIVAGQSSA-N 404.300 2.508 30 40 HFEB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3sccc3C#N)cc2)C[C@@H](C)O1 14626609 CVULXFAMUDUOTQ-BETUJISGSA-N 405.501 2.670 30 40 HFEB O=C(/C=C/c1c[nH]c2ccccc12)c1c(O)[nH]c(=O)n(CCc2ccccc2)c1=O 18117982 OCZMDBWHJGOIIP-ZHACJKMWSA-N 401.422 2.862 30 40 HFEB N#Cc1ccc(F)c(COC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)c1 22132375 ZDKAJOPWWKTCAW-IBGZPJMESA-N 402.447 2.984 30 40 HFEB N#Cc1cc(S(=O)(=O)NCc2ccc(CN3CCOCC3)cc2)ccc1Cl 32932954 HTFBVUFWIUWWJS-UHFFFAOYSA-N 405.907 2.522 30 40 HFEB C=CCNC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(OC)c(Cl)c1 33788386 AIYLFEYKCFJCQW-UHFFFAOYSA-N 400.928 2.974 30 40 HFEB COc1cccc(/C=N\N2CCN(/N=C\c3cccc(OC)c3OC)CC2)c1OC 4990766 PLYKDSCXBNJMKN-MPKYGIEOSA-N 412.490 2.707 30 40 HFEB CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 5270493 MGUGJAZVTNILAM-DEVJVQBNSA-N 406.451 2.963 30 40 HFEB C[C@H](c1ccccc1)N1C[C@@H](C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)CC1=O 23761371 YMLDZPDIUMDQDX-XXBNENTESA-N 416.525 2.812 30 40 HFEB O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F 101306052 LDLHRFMOSXOOPC-SFEXGQDGSA-N 420.487 2.506 30 40 HFEB CCOc1cc(/C=N\NC(=S)N/N=C/c2ccc(O)c(OCC)c2)ccc1O 104372766 QSOKKSJVYIWIOP-WELBJSHPSA-N 402.476 2.727 30 40 HFEB COCCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccccc1C)C1=C(N2)c2ccccc2C1=O 3646336 BHEYAFMVACVIAC-QGZVFWFLSA-N 415.449 2.656 30 40 HFEB NS(=O)(=O)c1ccc(N/N=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1 8398073 MHXUJBOIFNPAKK-GFMRDNFCSA-N 419.466 2.553 30 40 HFEB CCNC(=S)N/N=C/c1ccc(OCC(=O)Nc2ccc(OC)cc2)c(OC)c1 8692131 DIUWKSJNFBJIGK-WSDLNYQXSA-N 416.503 2.539 30 40 HFEB COc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1ccc(C#N)c(Cl)c1 9127294 BBTCLUXAUSETGQ-UHFFFAOYSA-N 422.894 2.521 30 40 HFEB C=CCNC(=O)c1c(O)c2cc(Br)cc(Br)c2[nH]c1=O 9348493 RKKCUQQQOCBIDV-UHFFFAOYSA-N 402.042 2.675 30 40 HFEB COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCC(=O)O)ccc1O 17861248 YDUSZVVGYGBKDS-LJQANCHMSA-N 411.410 2.844 30 40 HFEB biogenic CCOc1cc2c(cc1CNC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C)O[C@@H](C)C2 24501577 NJHSWVIAVBCOLD-ZDUSSCGKSA-N 409.486 2.835 30 40 HFEB COc1ccc(-c2nc(NCc3cccnc3N3CCOCC3)nc(O)c2C#N)cc1 40130064 RNJRYMKTKSAGSU-UHFFFAOYSA-N 418.457 2.573 30 40 HFEB Cc1ccccc1N1/C(=N\C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 101312037 ANXYAPAEGDWHHL-ZYGCFWSJSA-N 416.524 2.675 30 40 HFEB O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1)C1CC1 101315684 GUGCKBVPENKQTQ-RFJJIOGSSA-N 420.434 2.597 30 40 HFEB C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)OC)c(OCC)c2)C1=O 408916265 ANKIOLDDJRXJKY-NTEUORMPSA-N 409.847 2.960 30 40 HFEB COc1ccc(OC)c([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(C)C)c1 6812698 QCFZSOQAUSVSBJ-SELCWUDQSA-N 416.499 2.749 30 40 HFEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1)c1ccccc1 9418871 RBVLGJOSDNYXEH-XCJAOTHZSA-N 418.515 2.779 30 40 HFEB N#Cc1cn(C2CC2)c(=O)n(CCOc2ccc(Cl)cc2Br)c1=O 29750423 MRFBBOTZYGYDBX-UHFFFAOYSA-N 410.655 2.711 30 40 HFEB C=CCN(Cc1ccc(Br)s1)C(=O)Cn1nc(C)c(C)c(C#N)c1=O 32745463 JXRCFHNJDIWCMB-UHFFFAOYSA-N 421.320 2.771 30 40 HFEB CCCCc1ccc(-n2nnnc2SCc2cc(O)n3ncc(C#N)c3n2)cc1 40114193 NWQKBCUHCYOJFV-UHFFFAOYSA-N 406.475 2.917 30 40 HFEB Cc1c(NCC(=O)NC2(C#N)CCCCC2)cccc1C(=O)N1CCSCC1 58154434 DMJSQDNIPLQWKL-UHFFFAOYSA-N 400.548 2.939 30 40 HFEB Cc1nn(-c2ccccc2)c2nc3c(c(-c4ccc(C#N)cc4)c12)c(=O)n(C)c(=O)n3C 72332775 YSWRIJDPYBTOMK-UHFFFAOYSA-N 422.448 2.818 30 40 HFEB CCS(=O)(=O)c1ccc2c(c1)N/C(=C/C(=O)c1ccc(OC)c(OC)c1)C(=O)O2 100820592 XBDISTQMBUFAMD-RVDMUPIBSA-N 417.439 2.595 30 40 HFEB COc1cc(/C=N/N2CCOCC2)ccc1OS(=O)(=O)c1cc(C)ccc1C 3576250 WQQRGINMMKOHNT-KGENOOAVSA-N 404.488 2.746 30 40 HFEB C=CCN1C(=O)[C@@]2(N[C@@H](CC(C)C)[C@@H]3C(=O)N(CCCC)C(=O)[C@H]32)c2ccccc21 4597953 CCPFXTOFIDHMBG-TYZOXTDXSA-N 409.530 2.834 30 40 HFEB O=S(=O)(/N=C(\O)OC[C@@H]1CCCN2CCCC[C@@H]12)Oc1ccc(F)cc1F 19857019 WSGRHAOQCLAGOG-WFASDCNBSA-N 404.435 2.784 30 40 HFEB Cc1c(/N=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C 100503061 RMFKHNFCLLMFGL-HZHRSRAPSA-N 421.457 2.980 30 40 HFEB CC(C)(C)OC(=O)NC1CCN(c2cncc(B3OC(C)(C)C(C)(C)O3)c2)CC1 205148562 OXGYBFCPAONMBB-UHFFFAOYSA-N 403.332 2.874 30 40 HFEB CN(Cc1cnc2n1CCOC21CCN(C(=O)C2(C#N)CCCC2)CC1)CC1CC1 1565556266 ANBHAHANOZDEMG-UHFFFAOYSA-N 411.550 2.657 30 40 HFEB Cc1ccc(NC(=O)C[C@H]2S/C(=N/N=C/c3ccccc3[N+](=O)[O-])NC2=O)cc1 6030031 PDWCGBRVCUDKIV-MBTVCVBTSA-N 411.443 2.854 30 40 HFEB COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@H](c2ccccc2Cl)n2nnnc2N1 6501846 SAYHEBHGXSJMDF-KRWDZBQOSA-N 409.833 2.960 30 40 HFEB O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc(Cl)cc1)c1cccs1 9329278 GDYNANQXHBSSLM-INIZCTEOSA-N 407.875 2.989 30 40 HFEB COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OS(C)(=O)=O)ccc2C1=O 13759046 RZAYTPMYGDZHGH-LSCVHKIXSA-N 406.412 2.667 30 40 HFEB C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(c2ncccn2)CC1 52635961 HPWSGUUBSQNJQV-OAHLLOKOSA-N 410.547 2.828 30 40 HFEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cn(C)c3ccccc23)[C@@H]1c1ccccn1 102752457 BSYZQMUVOBRAJJ-MRJHHRETSA-N 418.497 2.947 30 40 HFEB C=CCN(c1ccc(C(=O)NCCCN(C)c2ccccc2)cc1)S(C)(=O)=O 218394683 QBPHNYHISLUZSS-UHFFFAOYSA-N 401.532 2.895 30 40 HFEB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccc(CC#N)cc3)s2)cc1 223399984 QEVPNJOUTRIFLA-UHFFFAOYSA-N 413.484 2.966 30 40 HFEB CC1(C)CC(NC(=O)[C@]23CC[C@](C)(c4nc(C#N)c(C#N)nc42)C3(C)C)CC(C)(C)N1 6755204 IFRPVIJQDXFDJC-RPWUZVMVSA-N 420.561 2.974 30 40 HFEB Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(C)n1C(C)C 8412376 LEBLHTBSALHICC-UHFFFAOYSA-N 414.531 2.704 30 40 HFEB COc1cc(/C=N/Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])ccc1O 9140115 JKHZIYRKEFLSDR-XDHOZWIPSA-N 420.447 2.540 30 40 HFEB C=CCNS(=O)(=O)c1ccc(C(=O)Nc2cccc(OC[C@@H]3CCCO3)c2)cc1 40062945 UDBRELNORUPDNF-IBGZPJMESA-N 416.499 2.961 30 40 HFEB C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1cccc(C(F)(F)F)c1 57531408 NNMBRHQCUWEXHH-ZDUSSCGKSA-N 407.348 2.643 30 40 HFEB C=CCn1c(=N)c(C(=O)NCc2ccc(F)cc2)cc2c(=O)n3cccc(C)c3nc21 101152720 SIHWXKOSOJRKFM-UHFFFAOYSA-N 417.444 2.692 30 40 HFEB CCOC(=O)Cn1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c2ccccc21 409367540 DRMYYCZZMNKIQP-UQGNBJTHSA-N 417.465 2.591 30 40 HFEB COC(=O)/C=C1/S/C(=N\c2ccc(C(=O)OC)cc2)N(Cc2ccco2)C1=O 4680792 NUYPFICUXCMQCZ-ZHRUAKFBSA-N 400.412 2.886 30 40 HFEB Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccccc1 17147462 KGVQXBMCDNNDMU-FQEVSTJZSA-N 404.470 2.783 30 40 HFEB CSc1ncccc1C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1 40134732 SCHPCDVUYGOPPZ-PGMHBOJBSA-N 404.517 2.869 30 40 HFEB CC(C)SC1=NSC2=NC(=O)/C(=C\C3=CO[C@@H]4C=CC=C[C@@H]4C3=O)C(=N)N21 41077875 WIMGYEDGXVLZCQ-GVTKOSAASA-N 400.485 2.842 30 40 HFEB N#CN[C-]1N[C@@](O)(c2cccs2)[C@H]([n+]2ccccc2)[C@@H](c2ccccc2)[C@@H]1C#N 96653042 KMMOIQCMENCSOF-LLMJNHHCSA-N 401.495 2.509 30 40 HFEB COc1ccc(N2/C(=N\C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 101316384 PXBCYXZHSKNXFP-MHLBVLOLSA-N 402.925 2.606 30 40 HFEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccn2)cc1 102721331 BDEOVODZOWQFLP-JBCNATCCSA-N 421.497 2.534 30 40 HFEB CC(C)SC1=NSC2=NC(=O)/C(=C\C3=CO[C@@H]4C=CC=C[C@H]4C3=O)C(=N)N21 200187834 WIMGYEDGXVLZCQ-PQKYTFFUSA-N 400.485 2.842 30 40 HFEB N#Cc1cnc(N2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c(Cl)c1 1776001490 WLGZMSWFJHVUQP-UHFFFAOYSA-N 422.802 2.780 30 40 HFEB COc1ccc(CC(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2)cc1 5244686 TWLBLUDLMOXFDY-ZEYQEJGOSA-N 416.524 2.539 30 40 HFEB C=C(C)COc1ccc([C@@H](CC(=O)N2CCOCC2)c2oc(C)cc(=O)c2O)cc1 96115589 OBCZKZMWBAXDGO-LJQANCHMSA-N 413.470 2.990 30 40 HFEB biogenic COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)c(OC)c1 102738789 AIABZBFZVFXMJE-GHNGSUTGSA-N 416.499 2.749 30 40 HFEB CC1(C)CS/C(=N\Cc2ccccc2)N1C(=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 107448539 UOGWAIGHDVKADJ-GGNVNAGISA-N 423.538 2.704 30 40 HFEB C[C@]12CC[C@@H]3[C@H](CCC4=C[C@H](O)CC[C@@]43/C=N/O)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 253499471 HSAWPLMZZCZALC-VUBRORLZSA-N 401.503 2.965 30 40 HFEB biogenic O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1N=Cc1ccccc1I 408918270 IHWGBTCDSOIMNK-XMDOAZLISA-N 418.234 2.678 30 40 HFEB CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OC)c1OC 2250029 WEQABJDJWYLSAC-HNNXBMFYSA-N 403.431 2.567 30 40 HFEB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N(CCC#N)Cc1cccnc1 5659388 UAPJLCQYQNEVLH-UHFFFAOYSA-N 417.560 2.753 30 40 HFEB Cc1nc(N2CCN(CC(=O)Nc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2 6670390 JNWUSIJLIPAKPF-UHFFFAOYSA-N 419.529 2.874 30 40 HFEB CCc1ccccc1NC(=O)CN(C)C(=O)C1CCN(c2ccc(C#N)cn2)CC1 14249246 LIAKUZWXWBUNPP-UHFFFAOYSA-N 405.502 2.829 30 40 HFEB Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2F)cc1 32504661 CUGKPYUFTFJCRZ-QNWGQDPCSA-N 418.515 2.978 30 40 HFEB CCCCCCCCN1C(=O)/C(=C\Nc2ccc(C(=O)NC)cc2)C(=O)NC1=S 103840900 LRIFFFBBHMPSFN-VKAVYKQESA-N 416.547 2.946 30 40 HFEB CC(C)c1ccc(N2/C(=N/C(=O)[C@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 105350271 BBGUOQWKORCLHO-FDPWKOJSSA-N 408.545 2.590 30 40 HFEB COc1ccc(-n2nc(C(=O)O)c(/C=C/c3ccccc3[N+](=O)[O-])c(C#N)c2=O)cc1 409206920 NIHBJDQPEMNAFN-IZZDOVSWSA-N 418.365 2.890 30 40 HFEB CC1CCN(S(=O)(=O)c2ccc(NN=C3C(=O)CC(C)(C)CC3=O)cc2)CC1 672233 RDQHAVOJKDEBPQ-UHFFFAOYSA-N 405.520 2.833 30 40 HFEB aggregator Cc1c(C#N)c(NC(=O)CN(C)Cc2ccc3c(c2)OCO3)n(C[C@@H]2CCCO2)c1C 8325491 ZALVGLAQOWKEHC-SFHVURJKSA-N 424.501 2.955 30 40 HFEB CC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)[C@]1(NC(=O)C1CCCCC1)C(F)(F)F 12402685 ZFEFYLCRSXFRPG-KXBFYZLASA-N 416.440 2.868 30 40 HFEB COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2C)c1 17992732 KLHGKPGPKOCKOI-LJQANCHMSA-N 413.426 2.929 30 40 HFEB C=C(C)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCCC4)[nH]c(=O)c32)cc1 19818975 JJDPAVWWHAEVBR-INIZCTEOSA-N 407.474 2.858 30 40 HFEB O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@H]1c1ccco1)c1ccc(Cl)cc1 27663821 VRGYMWJHORSISL-BBRMVZONSA-N 421.858 2.698 30 40 HFEB CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 100937716 PCKQUHNCGYSCAW-OVJMFRMASA-N 417.350 2.707 30 40 HFEB Cc1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 101305744 ZADKYXICIOWJKQ-LNQCCUSDSA-N 418.515 2.978 30 40 HFEB C=CCN(c1ccc(C(=O)NC[C@@H]2CCCO2)cc1)S(=O)(=O)c1ccccc1 224371618 XEAQHTHUPKAWMC-IBGZPJMESA-N 400.500 2.977 30 40 HFEB COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)ccc1OCC#N 408987574 FTXLNHMLUZDPER-LFIBNONCSA-N 407.451 2.737 30 40 HFEB C=CCN1C(=O)C[C@H](c2ccccc2)C12CCN(C(=O)CCc1cncnc1)CC2 585113193 SVQZOBNOWGKACU-OAQYLSRUSA-N 404.514 2.973 30 40 HFEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1)C1CC1 5267335 VLAPYUISKPAMPQ-DEVJVQBNSA-N 404.435 2.717 30 40 HFEB Cc1ccccc1C(=O)N1CCC(C(=O)OCC(=O)Nc2cccc(C#N)c2)CC1 5572237 ZUMGIFQXNXUYGQ-UHFFFAOYSA-N 405.454 2.901 30 40 HFEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC)cc1 20028953 MQDQNROVPAEDHA-WILYLXEWSA-N 413.470 2.871 30 40 HFEB COc1cccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(C)CC3)C2=O)c1OC 20611487 PEQIPXHWFZSVCH-MOSHPQCFSA-N 410.470 2.773 30 40 HFEB biogenic C=CCn1c(S[C@H](C)C(=O)NC[C@@H]2CCCO2)nnc1-c1ccccc1OC 21456235 FZKPTYLERYVBRN-CABCVRRESA-N 402.520 2.916 30 40 HFEB COc1ccc(OC)c([C@H]2CCCN2C(=O)Cc2c(C)nc3c(C#N)cnn3c2O)c1 32932554 NOBUGJKRMQAUIG-GOSISDBHSA-N 421.457 2.538 30 40 HFEB COc1ccc(C)cc1N([C@@H](C)C(=O)Nc1ccc(CC#N)cc1)S(C)(=O)=O 220334244 MKHWIAZRHWQLJV-HNNXBMFYSA-N 401.488 2.863 30 40 HFEB C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 6658658 GOAQEOPMALZDEP-NTJWJMFMSA-N 416.524 2.756 30 40 HFEB COc1ccc(Cc2nnc(N/N=C(/C)c3ccc([N+](=O)[O-])cc3)nc2O)cc1OC 8971498 PPSCACWNLRINHL-UUYOSTAYSA-N 424.417 2.930 30 40 HFEB O=C(Cc1ccccc1)N[C@H](C(=O)O)[C@@H](O)c1ccc(/N=C\c2ccccc2O)cc1 16478605 YHIUHAZYYVUUBO-FZXKNJBPSA-N 418.449 2.988 30 40 HFEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@H]3c3cccc(O)c3)ccc2O1 16956049 ZLPSLOTYOYURAO-SZNDQCEHSA-N 422.481 2.856 30 40 HFEB CCOc1ncccc1C(=O)/N=C1\SCCN1C(=O)c1cccnc1OCC 17859096 LQFNVWVDOAMTNQ-QOCHGBHMSA-N 400.460 2.659 30 40 HFEB CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(OC)cc1 32503562 OSTKLZGCJPQPSU-ZNWLFMFGSA-N 410.561 2.525 30 40 HFEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCC(=O)O 408777345 XXEXNQXGXSUVMS-LDADJPATSA-N 420.421 2.853 30 40 HFEB Cc1cc2oc(C)c(S(=O)(=O)/N=C(\O)Nc3ccc(Cl)cc3)c(=O)c2c(=O)o1 1642408 KPQPTZCQWUUZJS-UHFFFAOYSA-N 424.818 2.731 30 40 HFEB CC#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@]4(O)CC5(CC[C@]4(OC)C3=CC[C@@]21C)OCCO5 4024438 MIKKTKLYAJCNPM-VIHRZLJXSA-N 402.531 2.941 30 40 HFEB biogenic N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1 9562435 CMQUMESARUUZFM-UHFFFAOYSA-N 416.777 2.896 30 40 HFEB C[C@H](O/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C(=O)N(C)c1ccccc1 14315105 NGBXZWHKNJRQSK-PZBNQXIHSA-N 412.446 2.833 30 40 HFEB CCOC(=O)c1ccc(NC(=O)CN2CCCN(Cc3ccc(C#N)cc3)CC2)cc1 28960650 BVWOOJYHZBBWPH-UHFFFAOYSA-N 420.513 2.881 30 40 HFEB COc1ccc(Cl)cc1N1/C(=N\C(=O)CC(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 101307453 DQJKBNDJRJIZPP-KDTXOIQASA-N 416.952 2.996 30 40 HFEB CCCCCCCCCCCCS(=O)(=O)CCS(=O)(=O)C[C@@H](C)C(N)=O 102059356 FBUMVRKHYMTHMS-QGZVFWFLSA-N 411.630 2.858 30 40 HFEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 5489203 XSQQQWOCSGGTEJ-GOSISDBHSA-N 412.398 2.564 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2)cc1 5799873 DVBBCUZOEFHBDA-YDJIHCHBSA-N 410.470 2.687 30 40 HFEB Cc1nc(SCC(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)c(C#N)c(C)c1C 12606363 KGTIJXIORSQTBY-UHFFFAOYSA-N 407.499 2.866 30 40 HFEB CC1(C)CS/C(=N\Cc2ccccc2)N1C(=O)CN1C(=O)NC2(CCCC2)C1=O 24017529 DADZBKGULKRQRE-QOCHGBHMSA-N 414.531 2.761 30 40 HFEB CCCCCCCCN1C(=O)/C(=C(/C)NCCCN2CCCC2)C(=O)NC1=S 101151886 KQYVTYCODGDLGA-ZCXUNETKSA-N 408.612 2.940 30 40 HFEB COC(=O)COc1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1OC 409050218 SOEDQOJVNJDNCT-HCDFXORVSA-N 406.254 2.961 30 40 HFEB CCCCN1C(=S)SC(C)(C)[C@@H]1/[N+]([O-])=C/c1ccc(S(=O)(=O)NC)cc1 2260871 VOLWGGFXFAQMNC-DKNZLLBESA-N 415.606 2.762 30 40 HFEB O=S(=O)(N[C@H](Cc1ccccc1)/C(O)=N/C[C@@H]1CCCO1)c1ccc(F)cc1 2938224 FADLZIDFHOKIHR-PKOBYXMFSA-N 406.479 2.851 30 40 HFEB C=CCN(CC=C)C(=O)CN1C(=O)N[C@@](C)(c2ccc3cc(OC)ccc3c2)C1=O 3360270 IGCGTFACSUZCAZ-QHCPKHFHSA-N 407.470 2.816 30 40 HFEB CN(C)c1ccc(N2/C(=N/C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 6669806 DRZIYKYPTXVRQW-ZEYQEJGOSA-N 415.540 2.668 30 40 HFEB CCNC(=S)N/N=C/c1cc(OC)c(O)c(Br)c1Br 6843270 JLWDAPVETACHHJ-PJQLUOCWSA-N 411.119 2.744 30 40 HFEB N#Cc1ccc(N2C(=O)C[C@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)cc1 18128024 ACQATVXVWFQDHZ-INIZCTEOSA-N 414.450 2.580 30 40 HFEB CCc1nn2c(ncc3c(=O)n([C@H](CS)C(=O)O)ccc32)c1-c1ccc(F)cc1 40396798 FECWARLZCYLLPT-MRXNPFEDSA-N 412.446 2.968 30 40 HFEB CSc1ccccc1NC(=O)C(=O)NCC1CCN(c2ncccc2C#N)CC1 70896880 QXETUZORKHNBOB-UHFFFAOYSA-N 409.515 2.646 30 40 HFEB CCN1C[C@]2([N+](=O)[O-])C(=O)c3ccccc3[C@@]([N+](=O)[O-])(C1)[C@H]2CC(=O)c1ccccc1 100134130 ITIAKBGSKJZALU-BAGYTPMASA-N 423.425 2.595 30 40 HFEB O=C1C(=C2C=C(O)c3ccccc3N2CC(=O)N2CCOCC2)C(=O)c2ccccc21 100430670 PTELPTVUWPJKJS-UHFFFAOYSA-N 416.433 2.598 30 40 HFEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1)C1CCCCC1 5245345 UUUCCPYXRWZLNW-ZEYQEJGOSA-N 406.573 2.906 30 40 HFEB O=C(Cc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 5269809 OORZPDPTZVSTES-ZPTLURPKSA-N 414.552 2.569 30 40 HFEB C=CCn1c(N2CCN(C(=O)OCC)CC2)nc2sc3c(c2c1=O)CCCC3 12389231 GDCSOYORXNZAQD-UHFFFAOYSA-N 402.520 2.801 30 40 HFEB N#CC1(C#N)[C@H](c2cccc([N+](=O)[O-])c2)N[C@H](c2cccc([N+](=O)[O-])c2)C1(C#N)C#N 13763519 DJKNPVNYVZOFER-HDICACEKSA-N 413.353 2.956 30 40 HFEB COc1ccc2[nH]c3c(=O)n(/N=C\c4cc(OC)c(OC)cc4OC)c(O)nc3c2c1 33352422 BOKYIEXIVPVQPW-YVNNLAQVSA-N 424.413 2.500 30 40 HFEB CCOC(=O)C1CCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@]45O[C@@H]5[C@@H]32)CC1 35484996 WNPHQPQTIHYUDG-KWUYIMLCSA-N 405.535 2.787 30 40 HFEB biogenic C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@@H](C)NC(=O)c1ccco1 72191799 VJBKJBZSEUVESZ-LLVKDONJSA-N 418.504 2.735 30 40 HFEB COc1ccccc1N1/C(=N\C(=O)Cc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 101306795 KHDJTHZFDMWGCW-MJJLBULHSA-N 416.524 2.539 30 40 HFEB COc1ccc(CN2/C(=N\C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 101835868 PUTDCLIUUQUKDZ-XJUSPUEMSA-N 422.572 2.873 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccn2)cc1F 102737950 OFZUWEIGBOONDO-WOOAAIBNSA-N 413.449 2.603 30 40 HFEB C=CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 219988739 WRGTYXLMJJHQCJ-UHFFFAOYSA-N 402.472 2.525 30 40 HFEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(N2CCOCC2)o1 408788124 BFLRPQQLBJLCMG-IBGZPJMESA-N 406.438 2.858 30 40 HFEB CC(C)(C)c1ccc(S(=O)(=O)OCC(=O)Nc2cccc(C(=O)O)c2O)cc1 1750480 PUGANBUQFRUOJL-UHFFFAOYSA-N 407.444 2.732 30 40 HFEB C=CCn1c(SCC(=O)N2CCCC2=O)nc2sc3c(c2c1=O)CCCC3 3516197 AXKYHWDZTDWSHH-UHFFFAOYSA-N 403.529 2.764 30 40 HFEB COc1ccc(CN2/C(=N/C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 6755061 PKGBRBMYIGYRSH-ZEYQEJGOSA-N 416.524 2.606 30 40 HFEB Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)s1 6812774 SYGPIOZYPZNUFU-INIZCTEOSA-N 400.504 2.685 30 40 HFEB Cc1nn(CC(=O)c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)c(=O)c(C#N)c1C 7385478 KKSNLPOYDMLYBD-UHFFFAOYSA-N 418.453 2.810 30 40 HFEB Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(Cl)cc1)n2CCc1ccccc1 12558823 LLQGTXWVWVZGIU-YDZHTSKRSA-N 422.876 2.765 30 40 HFEB N#Cc1cccc(COC(=O)CCNS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1 14169663 HPFIRKAUCGLCHZ-UHFFFAOYSA-N 423.834 2.532 30 40 HFEB COC(=O)CSc1nc2n(n1)[C@@H](c1ccc(OC)cc1)C1=C(C[C@@H](C)CC1=O)N2 22608613 YQDZRLSEFYSWOW-ZMZPIMSZSA-N 414.487 2.820 30 40 HFEB CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2cccc([N+](=O)[O-])c2O)n1 36022861 CFIVXXRPJOXILQ-CIAFOILYSA-N 408.422 2.610 30 40 HFEB O=C(O)CN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(Cl)cc1 102611090 OSHNPFQYPKQEJW-IBOXJLQUSA-N 416.773 2.755 30 40 HFEB O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 102681668 OORZPDPTZVSTES-QZDOXPCSSA-N 414.552 2.569 30 40 HFEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(I)cc1)[C@H]1C=C[C@H]2CC1 105644752 QTPNHZBIJFFUSR-YCJUXAPISA-N 406.223 2.822 30 40 HFEB C=CCNC(=S)N/N=C\c1ccc(C(=O)OCC(=O)Nc2ccc(C)cc2)cc1 409213285 SGKLMTIHSXCOBA-QRVIBDJDSA-N 410.499 2.775 30 40 HFEB COc1cc(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OC 409404020 JRDSDRBDMXFTJP-FCIDVOKBSA-N 405.248 2.607 30 40 HFEB C=CCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1cccs1 4875835 NXLLYOZQHGUAKR-IBGZPJMESA-N 415.515 2.886 30 40 HFEB CCN(CCO)c1ccc(N/C(S)=N/c2cccc(S(=O)(=O)N(C)C)c2)cc1 13637968 HRMZQOUJHFNTJQ-UHFFFAOYSA-N 422.576 2.785 30 40 HFEB COc1ccccc1-c1noc(CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)n1 14250297 AJATZKLOYPQRMQ-NRFANRHFSA-N 403.398 2.584 30 40 HFEB CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@@H]2c1cccc([N+](=O)[O-])c1 14944710 UFFYUZFURUUZIN-SXGZJXTBSA-N 424.409 2.981 30 40 HFEB COc1ccc(OC)c(CN2CCN(CCC(=O)Nc3ccc(C#N)cc3)CC2)c1 32903049 CXUWEMGWCPAYKN-UHFFFAOYSA-N 408.502 2.722 30 40 HFEB CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(OC)cc1 101302876 OHCPHPSIMRFATG-JDGZLABWSA-N 424.588 2.771 30 40 HFEB Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2[C@@H]2C[C@H]3CC[C@H]2C3)cc1 251474406 MERIJSYXVBFTQC-JQDKXRNKSA-N 418.584 2.823 30 40 HFEB O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1ccccc1I)[C@H]1C=C[C@H]2C12CC2 253561696 CJYWIYKRFDSKML-PKTUKSLYSA-N 418.234 2.822 30 40 HFEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(OC)c(OC)c(OC)c2)C1=O 409079523 GKCRVFHCTFOHPV-UVTDQMKNSA-N 421.471 2.670 30 40 HFEB COc1ccc([C@H]2NC3=C(CCCC3)[C@@]3(C#N)C(OC)(OC)N=C(N)[C@]23C#N)cc1 5076563 PVFLXJZGNAAWOH-HLAWJBBLSA-N 407.474 2.505 30 40 HFEB O=[N+]([O-])c1ccc(NCC/N=C/c2cc(Br)ccc2O)cc1NCCO 9553915 RBNPDKTZSLMUJC-YBFXNURJSA-N 423.267 2.998 30 40 HFEB CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(CC)CC)cc1 16741021 ZKPWKKPNZGBELO-CMQBPOAVSA-N 409.577 2.934 30 40 HFEB COC(=O)CC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)CN(C)CC2 20230588 UHRAIYUIEYWYRP-UHFFFAOYSA-N 401.513 2.894 30 40 HFEB N#Cc1ccc(CN2CCN(C(=O)c3ccccc3C(=O)N3CCCC3)CC2)cc1 40158111 LVHPWULQUYPGDZ-UHFFFAOYSA-N 402.498 2.752 30 40 HFEB COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1 57061415 ARRTZAFNFZYNTK-GOSISDBHSA-N 401.470 2.732 30 40 HFEB O=C1N(C[C@H]2CO2)[C@@H](c2ccccc2)N2C(=O)N(C[C@H]3CO3)[C@H](c3ccccc3)N12 102665594 JNKSXJHURXOFMG-LWYYNNOASA-N 406.442 2.572 30 40 HFEB CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 118929385 TYDJTKYPRTVNEB-ONRXPHHFSA-N 416.514 2.807 30 40 HFEB N#Cc1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)N4CCOCC4)C3=O)o2)cc1 2361960 RGBMSAHRHHKVOC-WOJGMQOQSA-N 423.450 2.713 30 40 HFEB O=C(Cn1cc(/C=N/NC(=S)Nc2ccccc2)c2ccccc21)N1CCOCC1 4106836 UGHSVXLMLMISQM-OEAKJJBVSA-N 421.526 2.821 30 40 HFEB C[C@@H](/C=N/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccccc1 4934896 VALBRUVFPYWVBJ-AUQXIXNCSA-N 418.475 2.817 30 40 HFEB O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@H]1/C=N/Cc1ccccc1 408538272 ZUWVBUGTMGTEOP-BBJIBYMTSA-N 400.232 2.919 30 40 HFEB C=CCOc1ccc([C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC 408569607 JUOKKZJSWWOWEI-OHTVPHGASA-N 409.442 2.828 30 40 HFEB CC(=O)Oc1ccc(Br)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409404960 FLMFOTSTLXACLS-KUDNYVPYSA-N 403.232 2.515 30 40 HFEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(I)cc1)[C@@H]1C[C@@H]31 1529451197 RKRBOBLXHUJDDL-SVABIKKMSA-N 418.234 2.678 30 40 HFEB N#Cc1c(N)n(CCOC(=O)c2cccc([N+](=O)[O-])c2)c2nc3ccccc3nc12 4837220 RDJLRLHSBCSLCK-UHFFFAOYSA-N 402.370 2.804 30 40 HFEB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1ccccc1C#N 7306227 VWBQGWLUNLDCKZ-UHFFFAOYSA-N 413.377 2.716 30 40 HFEB Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1 13722045 WXSCRGONFRXKPI-HXUWFJFHSA-N 419.485 2.902 30 40 HFEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccc1 20219317 RXIAQZCSRUDGJA-OAQYLSRUSA-N 422.481 2.988 30 40 HFEB O=C1/C(=C/C=C\C2=C(O)c3ccccc3S2(=O)=O)S(=O)(=O)c2ccccc21 33343829 ATGNIYYJDPPQKV-PFNQNJAASA-N 400.433 2.811 30 40 HFEB COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1I 409361375 RLGCPGATOUGSMF-UHFFFAOYSA-N 421.194 2.598 30 40 HFEB Cc1cnc(N2CCC(OCC#CCN3CCN(c4ccccn4)CC3)CC2)s1 1889134472 SXSHABXXIFMDTE-UHFFFAOYSA-N 411.575 2.658 30 40 HFEB COC(CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1)OC 5799971 JXPXOUJQEMHIMC-GOSISDBHSA-N 412.398 2.792 30 40 HFEB O=[N+]([O-])c1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1 8427429 FGBUUCBGRKTFIX-KGENOOAVSA-N 420.433 2.806 30 40 HFEB COc1ccc(CN2/C(=N\C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 102677023 PUTDCLIUUQUKDZ-CQOSDQHZSA-N 422.572 2.873 30 40 HFEB C=CCSc1nnc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)s1 223714988 HZZCMXJMHJBZTL-UHFFFAOYSA-N 422.557 2.916 30 40 HFEB Cc1cccc(Cn2c(N/N=C/c3ccc(F)cc3)nc3c2c(O)nc(=O)n3C)c1 618255324 XHRWHJNOPAFWJL-FOKLQQMPSA-N 406.421 2.777 30 40 HFEB O=C(COc1ccccc1)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1 3611103 NOFLFZWMYQGZNO-UHFFFAOYSA-N 401.488 2.955 30 40 HFEB CC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1cccc([N+](=O)[O-])c1 7655210 GLIYVFBLTIKKQQ-JOJRYIPASA-N 411.443 2.732 30 40 HFEB COc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(C)C)cc1OC 8996327 NIRVFKVCNFRUTK-GHNGSUTGSA-N 416.499 2.749 30 40 HFEB COc1cc(/C=N\c2ccc(O)cc2)ccc1OC(=O)C[C@@H]1SC(=O)NC1=O 12338814 XKZHTSIJARHMQG-OBLBUWMUSA-N 400.412 2.799 30 40 HFEB COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]nc(O)c32)cc([N+](=O)[O-])c1O 12348595 NEWNVWSAHCOGOL-ZDUSSCGKSA-N 400.391 2.938 30 40 HFEB C=CCn1c(-c2ccc(Cl)cc2)nn(CN(C)[C@H]2CCS(=O)(=O)C2)c1=S 12773861 VJNFWLJLLAVYRA-HNNXBMFYSA-N 412.968 2.997 30 40 HFEB CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(O)c1 33834298 QAMQWUITDSRAEF-JLBUNGTFSA-N 413.470 2.958 30 40 HFEB O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 101314104 GUMHUIILVRVSRT-LNQCCUSDSA-N 418.515 2.665 30 40 HFEB Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Cl)c2)c(C)n1 102750156 XFJLCLVOROXAMD-SELCWUDQSA-N 414.893 2.730 30 40 HFEB O=S(=O)(N/N=C/c1cccc(OS(=O)(=O)c2ccccc2)c1)c1ccccc1 408897606 YWGJXSTUVQZBBC-HMMYKYKNSA-N 416.480 2.767 30 40 HFEB Cc1cc(C)n(-c2cc(N3CCN(c4nc5c(cc4C#N)CCC5)CC3)nc(C)n2)n1 1889191844 RMWZUDAGTZJWBW-UHFFFAOYSA-N 414.517 2.670 30 40 HFEB C[C@@H](NC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCOCC1)c1ccccc1 2377793 HDRHTEBEVKCKSD-AEFFLSMTSA-N 401.470 2.951 30 40 HFEB CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 4082418 QMQRXYJPXCHNDY-NSICTAEPSA-N 416.514 2.951 30 40 HFEB biogenic COc1ccc([C@H]2C3=C(Nc4nc(N)[nH]c(=O)c42)c2ccccc2C3=O)cc1OC 4736964 RUWYWRYYMYYJJW-HNNXBMFYSA-N 402.410 2.534 30 40 HFEB C=CCn1c(S[C@@H](C)C(=O)c2ccc(F)cc2)nnc1[C@H]1CCS(=O)(=O)C1 12811028 KINBRIDZAKFWSJ-JSGCOSHPSA-N 409.508 2.869 30 40 HFEB N#Cc1ccc(CN2CCCN(Cn3nc(-c4ccc(F)cc4)oc3=O)CC2)cc1 22914545 WUBDUIQUDNAZCD-UHFFFAOYSA-N 407.449 2.679 30 40 HFEB O=S(=O)(N=C1NCN(C2CCCCCC2)CN1)c1ccc(Br)cc1 30874599 MILZSPSPJGZMPZ-UHFFFAOYSA-N 415.357 2.626 30 40 HFEB COc1cccc(NC(=O)Cc2nnc(SCC(=O)c3ccc(C#N)cc3)n2C)c1 32579354 ORXZFMJGCVLOQP-UHFFFAOYSA-N 421.482 2.852 30 40 HFEB COc1ccccc1N1/C(=N\C(=O)C2CCCCC2)S[C@@H]2CS(=O)(=O)C[C@@H]21 102671454 PQBOUERFOZOMQM-RHRUAYILSA-N 408.545 2.877 30 40 HFEB C#Cc1ccccc1CN1CCO[C@]2(CCCC[C@@H]2NC(=O)c2cnc(C)cn2)C1 306139588 TVMZVUAHCCYJTA-LADGPHEKSA-N 404.514 2.710 30 40 HFEB Cc1cc(C#N)c(C)n1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 3201734 GHIYUVOKQJNGMY-UHFFFAOYSA-N 414.531 2.587 30 40 HFEB Cc1ccc(NC(=O)c2cccc(/N=C3/N[C@@H]4CS(=O)(=O)C[C@@H]4S3)c2)cc1 6739007 FNZPUKJGIMYDFH-SJORKVTESA-N 401.513 2.737 30 40 HFEB CCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)N3CCNC(=O)C3=C2C(=O)OC)cc1 10339306 DARCEJJAANAMQZ-GOSISDBHSA-N 424.497 2.685 30 40 HFEB C=CCN1C(=O)/C(=C/Nc2c(OC)cccc2[N+](=O)[O-])C(=O)N(CCCC)C1=O 13116685 NFDRUDSGXYHULL-SEYXRHQNSA-N 402.407 2.676 30 40 HFEB Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)O[C@@]3(C)[C@@H]([N+](=O)[O-])CS(=O)(=O)[C@H]23)cc1 13755959 IZDMXNTUZUAPBC-DIJFTKHXSA-N 419.499 2.953 30 40 HFEB COC(=O)COc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1 19624740 RTBNVSKSDOAVLP-HXUWFJFHSA-N 419.433 2.980 30 40 HFEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1ccc([N+](=O)[O-])cc1 20219583 WAMRVGQKJQVAJY-GOSISDBHSA-N 410.430 2.520 30 40 HFEB CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 32504027 RKZWEUWGSHBQRV-ABYNGDBDSA-N 400.953 2.983 30 40 HFEB O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F 95915207 IIMHMXXKBCBRDS-XWGOGYMWSA-N 422.478 2.809 30 40 HFEB C=CCN1C(=O)/C(=C/c2ccccc2OCc2ccccc2C#N)C(=O)NC1=S 408902977 SYLLYRSLZOVUQP-LDADJPATSA-N 403.463 2.950 30 40 HFEB CC(C)OC(=O)Cn1cc(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc21 409342888 HQQVPPXIJYTETN-UHFFFAOYSA-N 404.426 2.891 30 40 HFEB Cc1noc(C)c1[C@H](C)CC(=O)NCC#CCNC(=O)C[C@@H](C)c1c(C)noc1C 680340110 VSDYVXUSFOYLSF-ZIAGYGMSSA-N 414.506 2.819 30 40 HFEB CCN(CC)c1ccc(N2/C(=N/C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 5377771 XYELVXZVUQPNJA-GPASRXLFSA-N 409.577 2.790 30 40 HFEB O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1cccs1)c1ccc(Cl)cc1 6445950 XCMWIDBNCDBUBQ-INIZCTEOSA-N 407.875 2.989 30 40 HFEB CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C/c1cc(Br)ccc1F)N2 12771187 QSNPIUKSLINPJA-WQLSENKSSA-N 408.227 2.508 30 40 HFEB N#Cc1ccc(CN2CCN(C(=O)[C@H]3CCCN(C(=O)c4cccs4)C3)CC2)cc1 13009062 QMDGGXREOFUAMM-FQEVSTJZSA-N 422.554 2.816 30 40 HFEB Cc1nn(CCC#N)c(C)c1CCC(=O)NCCNC(=O)c1ccc(Cl)cc1 13015380 BNPBCPQSMQGOCI-UHFFFAOYSA-N 401.898 2.546 30 40 HFEB O=C(/C=C/c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1 16741871 LEAABMSTUACHMB-CZQLGGELSA-N 422.481 2.980 30 40 HFEB C#CCNS(=O)(=O)c1cccc(C(=O)NCCc2coc(-c3ccc(C)cc3)n2)c1 60343861 JRCWEFNURCKQOB-UHFFFAOYSA-N 423.494 2.534 30 40 HFEB C=CCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2cc(Cl)ccc2O1 64986099 QDFJYLWFSZVBAG-SFHVURJKSA-N 406.891 2.907 30 40 HFEB CN(C)c1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1Br 100302878 IVBZAGPXOHXALC-RSCDPPTGSA-N 414.303 2.902 30 40 HFEB CCc1nnc(S)n1/N=C/c1cc(OC)c(OC)cc1I 408861252 AYYDKPUQHQSIEG-VIZOYTHASA-N 418.260 2.633 30 40 HFEB N#Cc1ccc(NS(=O)(=O)c2ccc(F)c(S(=O)(=O)C(F)(F)F)c2)cc1 1188758532 RTYIQCODDBLKAZ-UHFFFAOYSA-N 408.354 2.792 30 40 HFEB COc1ccc(/C(C)=N/NC(=S)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc1 4868065 MCELGNNDRDJTEO-DEDYPNTBSA-N 406.533 2.656 30 40 HFEB CCN(CC)c1ccc(N2/C(=N/C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 5377776 XYELVXZVUQPNJA-BPNFLLTHSA-N 409.577 2.790 30 40 HFEB CNS(=O)(=O)c1cc(C(=O)OCc2ccc(-c3ccccc3C#N)cc2)n(C)c1 23496080 BERGKWLOJFVVRH-UHFFFAOYSA-N 409.467 2.829 30 40 HFEB Cc1nc(COc2ccccc2C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)no1 32879840 MHYVTBXTUHOAGC-UHFFFAOYSA-N 417.469 2.787 30 40 HFEB N#Cc1ccc(C(=O)NCCN2CCN(c3nc4c(F)cccc4s3)CC2)cc1 56949761 XAGTYTNYOFBSGE-UHFFFAOYSA-N 409.490 2.859 30 40 HFEB C=CCc1cc(C(=O)N[C@@H](C)c2cccc(S(N)(=O)=O)c2)cc(OC)c1OC 8705892 HGRCLEYDTSQXMA-ZDUSSCGKSA-N 404.488 2.571 30 40 HFEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl 9309617 LSWLKMNOQROKNJ-ICCQBUEISA-N 412.842 2.980 30 40 HFEB Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)Nc1ccc(CC#N)cc1 226054487 UPVQGGCCXGMNMT-UHFFFAOYSA-N 401.488 2.765 30 40 HFEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCN(CC)CC2)c1 6052844 LGEPWQAPNYAQHB-UHFFFAOYSA-N 413.543 2.846 30 40 HFEB Cc1csc([C@H](C#N)C(=O)COC(=O)[C@H](C)NC(=O)c2ccccc2Cl)n1 6606101 SIRQHOSVVSJMOJ-WCQYABFASA-N 405.863 2.643 30 40 HFEB C=CCNC(=O)NC(=O)CSc1nnc(N2CCCCC2)n1-c1ccc(C)cc1 12561454 VWMAGAFRYCOIFH-UHFFFAOYSA-N 414.535 2.670 30 40 HFEB O=C1[C@@H]2CCCC[C@H]2C(=O)N1CCC(=O)N1CCS/C1=N\CCc1ccccc1 17721848 NFKOPRDKCAUGPM-RJHSQMFMSA-N 413.543 2.726 30 40 HFEB O=C(C[C@H]1S/C(=N\c2ccc3c(c2)OCCO3)NC1=O)Nc1ccc(F)cc1 24034023 ZIOIPDWFYOBLEZ-MRXNPFEDSA-N 401.419 2.845 30 40 HFEB COC(=O)c1cccc(C#Cc2cccc(NC(=O)NC[C@@H](C)N3CCOCC3)c2)c1 48355530 LDGQBHARURJWML-GOSISDBHSA-N 421.497 2.715 30 40 HFEB C=CCNC(=O)C1CCN(c2nccn3nc(-c4ccc(OC)c(OC)c4)cc23)CC1 67263453 HNCDSCQBVYKHKO-UHFFFAOYSA-N 421.501 2.932 30 40 HFEB N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl 101303753 VSLKGFCGSYPKNR-ZXOZMNBCSA-N 404.300 2.508 30 40 HFEB COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccccn1 102735995 CDLXFHMWUFNANS-LFVOPCPISA-N 413.449 2.603 30 40 HFEB CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1 102787587 UIHRCFGQRORMEG-LVZFUZTISA-N 402.432 2.660 30 40 HFEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@@H]3c3cccc(O)c3)ccc2O1 102890022 ZPNHKJLFWSTXGE-FEETXENISA-N 422.481 2.699 30 40 HFEB C=CCSc1nnc(NC(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)s1 225060950 NVPMAVGHUVLNGR-UHFFFAOYSA-N 418.953 2.874 30 40 HFEB N#Cc1cccc(C(=O)N2Cc3ccnn3[C@H](CC(=O)NCCc3cccs3)C2)c1 585095795 LJNPTMXRONDOKY-LJQANCHMSA-N 419.510 2.762 30 40 HFEB C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1cc(OC)c(OC)c(OC)c1)CC(=O)N2 4944352 VCAQMLLCTCSBPW-NSHDSACASA-N 403.460 2.548 30 40 HFEB COc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccccc3F)S2)cc1 5157002 FDQWRFAKXREABO-BTZNOAQDSA-N 400.435 2.785 30 40 HFEB Cc1cc(C)cc(C(=O)NCC(=O)O/N=C(\N)CC(=O)Nc2ccc(Cl)cc2)c1 8986568 IPUFDGLYVJLALW-UHFFFAOYSA-N 416.865 2.531 30 40 HFEB N#CCCNS(=O)(=O)c1ccc(C(=O)OCc2cccc(Br)c2)cc1 12978951 DIYWBJCHPFSYNO-UHFFFAOYSA-N 423.288 2.998 30 40 HFEB C[C@H](c1ccccc1)N1C[C@H](C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)CC1=O 23761378 YMLDZPDIUMDQDX-AUSIDOKSSA-N 416.525 2.812 30 40 HFEB O=C1C2=C(Nc3[nH]c(N4CCOCC4)nc(=O)c3[C@H]2c2ccccc2)c2ccccc21 40382597 LQQKIZZTPJQYNF-KRWDZBQOSA-N 412.449 2.772 30 40 HFEB C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1cccc(C(F)(F)F)c1 57531409 NNMBRHQCUWEXHH-CYBMUJFWSA-N 407.348 2.643 30 40 HFEB Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1 101309764 MERIJSYXVBFTQC-RBCLOPEUSA-N 418.584 2.823 30 40 HFEB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1 104254268 KJWHQLKNOOVRKN-JTDSTZFVSA-N 403.548 2.900 30 40 HFEB C=C(C)[C@@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@@]2(O)C3=O)O1 1531848 JFVKWCYZKMUTLH-GRWTVWFQSA-N 410.422 2.807 30 40 HFEB biogenic,in-vitro CCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccccc1OC)C1=C(N2)c2ccccc2C1=O 3646460 GHJBUNNLVNPZTQ-MRXNPFEDSA-N 401.422 2.730 30 40 HFEB COc1ccc(-c2nc(SCC(=O)NCc3cccs3)[nH]c(=O)c2C#N)cc1 30587782 LHVGOEUDLPBLJY-UHFFFAOYSA-N 412.496 2.787 30 40 HFEB CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)cc1 33834346 IBZZJWFXJTYKFS-JLBUNGTFSA-N 413.470 2.958 30 40 HFEB CC1=C[C@@H]2/C=C(\C)CC[C@H](O)[C@H](O)/C=C/C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@H]1C 100060475 GCIKKGSNXSCKCP-UPJFBMHTSA-N 401.547 2.933 30 40 HFEB biogenic,in-vitro O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 101300302 JPLHRNTYXKCMOO-GFGLJSBJSA-N 404.488 2.670 30 40 HFEB O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@H]1/C=N\Cc1ccccc1 408538273 ZUWVBUGTMGTEOP-PFHZTYADSA-N 400.232 2.919 30 40 HFEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@@H]1c1cccc([N+](=O)[O-])c1 9186802 HNKLCEZYQODVLN-WOOAAIBNSA-N 424.457 2.753 30 40 HFEB C=CCOc1ccc(/C=c2\s/c(=C\c3ccccc3)n(CCOC)c2=O)cc1OC 32117158 ZRSJACCSSVWIHZ-IDUDEYGOSA-N 423.534 2.787 30 40 HFEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(C)(=O)=O)c(C)c1 222474443 HWXPJJFUCUKGBG-UHFFFAOYSA-N 401.488 2.559 30 40 HFEB CCC[N+]1(CC#Cc2ccc(C#CC[N+]3(CCC)CCOCC3)cc2)CCOCC1 1275216 YIQUUXSWBMWVGY-UHFFFAOYSA-N 410.602 2.904 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccco2)cc1Cl 5799863 FNIRLHVWCCSWRD-GROYHEBESA-N 404.850 2.925 30 40 HFEB COc1ccc(/C=N/NC2=NC(=O)C[C@H](C(=O)Nc3cccc(OC)c3)S2)cc1 9087503 NQOJUYFPAPMLIA-KKJJZKEWSA-N 412.471 2.654 30 40 HFEB C=CCN1C(=O)c2ccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2C1=O 12847834 FUTIJUMVGWCWTK-UHFFFAOYSA-N 416.437 2.519 30 40 HFEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OC)c1 33936341 QAMUWEZAPWJTKM-LWLIDHTLSA-N 413.470 2.871 30 40 HFEB O=C1c2ccccc2C(=O)N1/N=C/c1cc(Br)c(N2CCOCC2)o1 59678712 KJEJZEYTMUAJBA-VXLYETTFSA-N 404.220 2.509 30 40 HFEB C[C@H](NC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1)/C(O)=N/c1ncn[nH]1 72404588 NBNPDBVFDIOJHH-JTQLQIEISA-N 412.281 2.620 30 40 HFEB Cn1c(=O)c2c(nc(N/N=C/c3ccccc3)n2CCCc2ccccc2)n(C)c1=O 96306586 IVLLHKJHRQPUTK-LFVJCYFKSA-N 416.485 2.513 30 40 HFEB C=CCNS(=O)(=O)c1ccc(NCCc2ccc(OC)c(OC)c2)c(C(=O)O)c1 217569160 SFOPGFOJSOYTLT-UHFFFAOYSA-N 420.487 2.521 30 40 HFEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1O 409064961 JPIRVOGLMLEOBX-MHWRWJLKSA-N 423.381 2.704 30 40 HFEB C=CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(I)cc1 28290317 FNGOHNLVNQFDKY-CYBMUJFWSA-N 414.268 2.813 30 40 HFEB C=CCn1c(S[C@H](C)C(=O)Nc2ccccc2C)nnc1[C@@H]1CCS(=O)(=O)C1 12789348 KAFIQENUVGFNET-HUUCEWRRSA-N 420.560 2.794 30 40 HFEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(OC)c(OC)cc2OC)C1=O 409078577 IIYDSNVAGJFYRD-DHDCSXOGSA-N 421.471 2.670 30 40 HFEB O=C(Cc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F 8994691 IIMHMXXKBCBRDS-RKRZTECPSA-N 422.478 2.809 30 40 HFEB COC(=O)c1cccc(/N=C\[C@H]2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)c1C 408762444 KSFAQMMFXFRSTA-VBHHZLGVSA-N 409.467 2.856 30 40 HFEB C=CCOc1cccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c1 30940798 QSAODIFWCBZILC-LJQANCHMSA-N 402.472 2.726 30 40 HFEB CCCCCCCCCCCCn1c(SCC(N)=O)nc2c1c(=O)[nH]c(=O)n2C 97949576 JFXYBQKZWYUHSW-UHFFFAOYSA-N 423.583 2.922 30 40 HFEB C=CCn1c(SCC(=O)NC(=O)NCc2ccccc2)nc2ccccc2c1=O 2618539 ZAERFYGFDVHVOZ-UHFFFAOYSA-N 408.483 2.701 30 40 HFEB COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)NC2=O)ccc1OCCO 6490565 JGLAKNNZWGRNAR-BOPFTXTBSA-N 414.439 2.656 30 40 HFEB CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@H]2c1cccc([N+](=O)[O-])c1 12413002 UFFYUZFURUUZIN-MDOVXXIYSA-N 424.409 2.981 30 40 HFEB Cc1cc(C)nc(N2CCC(OCC#CCN3CCN(c4ccccc4)CC3)CC2)n1 1888929659 AICALVMYANJFAV-UHFFFAOYSA-N 419.573 2.904 30 40 HFEB COc1cc(/C=N/n2c(O)nc3c([nH]c4ccc(F)cc43)c2=O)cc(OC)c1OC 8856672 PZKCCYSCTBWXAH-LSFURLLWSA-N 412.377 2.631 30 40 HFEB C=CCN1C(=O)/C(=C\c2ccccc2OCC(=O)Nc2ccccc2)C(=O)NC1=S 9259043 DSAVWSRATYJKBU-LGMDPLHJSA-N 421.478 2.517 30 40 HFEB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)/C=C/c3ccc(C#N)cc3)CC2)cc1 10568789 WZKSFSZHXXQHOX-DHZHZOJOSA-N 409.511 2.849 30 40 HFEB CC[C@H](C(=O)OCC(=O)Nc1ccc(C#N)cc1)n1nnc(-c2ccc(Cl)cc2)n1 16288623 GDYSETOYCLVEQG-QGZVFWFLSA-N 424.848 2.998 30 40 HFEB CN(Cc1cccc(C#N)c1)Cn1ncc(Br)c(Br)c1=O 25478451 QAXQSLVEBPNHIO-UHFFFAOYSA-N 412.085 2.729 30 40 HFEB N#C[C@@H](C(=O)c1cc(Cl)[nH]c(=O)c1)c1nc2sc3c(c2c(=O)[nH]1)CCCC3 96006861 GFPWWTHBWZUIAH-JTQLQIEISA-N 400.847 2.695 30 40 HFEB CCOC(=O)Oc1ccc2c3c1O[C@H]1C(=O)C=C[C@@H]4[C@@H](C2)N(C(=O)OCC)CC[C@@]341 253504994 OIMGGBNBEIKFKD-XJWDEFRUSA-N 413.426 2.763 30 40 HFEB biogenic,in-vitro N#Cc1nc(COc2ccc(Br)cc2)oc1N1CCC(C(N)=O)CC1 2203593 UYYPLEWDDYSHLY-UHFFFAOYSA-N 405.252 2.589 30 40 HFEB O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccccc2F)/C1=C(\O)c1ccco1 4312313 YBNDXGWEGLYFGF-LFVOPCPISA-N 414.433 2.563 30 40 HFEB Cc1csc([C@@H](C#N)C(=O)COC(=O)COc2cccc3c2OC(C)(C)C3)n1 6610312 KXNDNVOUGNIROG-AWEZNQCLSA-N 400.456 2.964 30 40 HFEB N#Cc1cccc(NC(=O)CSc2nnc(N3CCCC3)n2C[C@H]2CCCO2)c1 10516845 CRQBMWHGKCKRSX-QGZVFWFLSA-N 412.519 2.660 30 40 HFEB CN(CC(=O)NCc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(C#N)cc1 12883448 AJHCVHBMNRYFOH-UHFFFAOYSA-N 412.298 2.802 30 40 HFEB C=CCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OCC)c(Cl)c1 22269302 XXNZAFIPLNOQOZ-GOSISDBHSA-N 422.934 2.931 30 40 HFEB CN(CC(=O)NCC#Cc1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccs1 24507129 OBGOSKCXVDSQAL-UHFFFAOYSA-N 416.446 2.555 30 40 HFEB C#CCOc1ccc(CN2CCc3c(O)nc(N4CCC(C)CC4)nc3C2)cc1OC 72347436 VZLAFVOJCOLHBW-UHFFFAOYSA-N 422.529 2.997 30 40 HFEB COc1ccc(Cl)cc1N1/C(=N\C(=O)CC(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 101307458 DQJKBNDJRJIZPP-SCEFNNRXSA-N 416.952 2.996 30 40 HFEB N#CCOc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1I 408750891 TUOUIIKKWGEEGB-LSCVHKIXSA-N 423.170 2.943 30 40 HFEB COC(=O)COc1ccc2ccccc2c1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409407156 LITLTGSCFZIICS-LATRNWQMSA-N 404.422 2.533 30 40 HFEB C=CCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OCC)cc2)cc1C 7362019 CETDAWOTPHXQJJ-UHFFFAOYSA-N 404.488 2.876 30 40 HFEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@@H]3c2ncc[nH]2)cc1OC 18197117 AJJLIVZHYKPYQU-APPDUMDISA-N 407.430 2.814 30 40 HFEB CCCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=C1CCN(C)CC1 59489984 ANJXPHXHUHARNY-UHFFFAOYSA-N 411.528 2.899 30 40 HFEB CCOc1cc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCOC)ccc1O 102857547 XQQYUVLYBPTEFV-GHNGSUTGSA-N 401.415 2.760 30 40 HFEB C=CCOc1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 224790698 KBIYIFYSLDWPBK-UHFFFAOYSA-N 406.416 2.748 30 40 HFEB C[C@H](/N=C(\O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)/C(O)=N/Cc1ccco1 5306535 HCYCHZDEMGGLOD-UONOGXRCSA-N 413.430 2.905 30 40 HFEB O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 5491211 MKULLDJFCYFAPY-INIZCTEOSA-N 402.790 2.819 30 40 HFEB CCc1ccc(NC(=O)c2cccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@@H]4S3)c2)cc1 6739088 WRRLIQGXCODAIO-ROUUACIJSA-N 415.540 2.991 30 40 HFEB C/C(=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1cccc(Br)c1 12555215 LYAJILCVQPHXMQ-RQZCQDPDSA-N 413.253 2.841 30 40 HFEB COc1cc(C(=O)NC(=S)N(CCC#N)Cc2cccnc2)cc(OC)c1OC 12651321 WYEVPJQAJFWWRR-UHFFFAOYSA-N 414.487 2.538 30 40 HFEB O=C(Cc1cccs1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 13556271 AFZSKSQNBLSWNO-VXAPJYQHSA-N 424.544 2.727 30 40 HFEB CCCc1nc(N2CCN(CC(=O)Nc3nccs3)CC2)c(C#N)c2c1CCC2 20591298 DEIVYXWRODTZKL-UHFFFAOYSA-N 410.547 2.612 30 40 HFEB CN1/C(=C\C(=O)COC(=O)Cn2nnc(-c3ccccc3)n2)C(C)(C)c2ccccc21 32704537 ZZNAEKUGXVDZFY-MOSHPQCFSA-N 417.469 2.764 30 40 HFEB Cc1cc(NC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)n(-c2ccccc2)n1 58307630 UGXYFIQMYDQGAQ-UHFFFAOYSA-N 409.471 2.625 30 40 HFEB O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 101314092 GUMHUIILVRVSRT-SCQYRGFBSA-N 418.515 2.665 30 40 HFEB C=CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 224904959 HGZXMRIWYADCEZ-UHFFFAOYSA-N 418.471 2.578 30 40 HFEB C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1 408805592 HCVVLAAENNUKAV-XMHGGMMESA-N 418.405 2.542 30 40 HFEB C=CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O 408810747 URMWXUGIYLPOEY-LDADJPATSA-N 408.410 2.935 30 40 HFEB CCNC(=N)N/N=C(/C)c1ccc2c(c1)Cc1cc(/C(C)=N/NC(=N)NCC)ccc1-2 17120210 KZBMQLJHISJQNL-UCVGCXKCSA-N 418.549 2.974 30 40 HFEB COc1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl 32507655 NFOSNHFWFLLFLN-BUONULKZSA-N 416.952 2.996 30 40 HFEB Cc1nc2c(C#N)cnn2c(O)c1CC(=O)Nc1cc2c(cc1Cl)OCCCO2 40115147 WTWYTNVTIRSUOA-UHFFFAOYSA-N 413.821 2.611 30 40 HFEB CCOC(=O)C1=C(CN(C)c2cccc(C#N)c2)NC(=O)N[C@H]1c1ccc(OC)cc1 58156968 WRSXXFOKFBKJHG-NRFANRHFSA-N 420.469 2.874 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)c(C)c1 102865373 SWAZLRNZAPGKCG-YDJIHCHBSA-N 409.486 2.772 30 40 HFEB CC(=O)c1ccc(NC(=O)/C(CC(=O)/C=C\c2ccccc2)=N/NC(N)=S)cc1 104297042 VAXAVVZQELEXOO-GJLIPUNOSA-N 408.483 2.690 30 40 HFEB COCCNC(=S)N/N=C/c1ccc(Oc2ccc(OC)cc2)c([N+](=O)[O-])c1 3577571 SJSAMPKECJZPHH-UDWIEESQSA-N 404.448 2.840 30 40 HFEB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cccc(C#Cc3ccccn3)c2)cc1 23881543 XEPVUBVQBFJZFB-UHFFFAOYSA-N 405.479 2.984 30 40 HFEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OC)c1 33936338 QAMUWEZAPWJTKM-QHLBDZCJSA-N 413.470 2.871 30 40 HFEB CC1(C)Cc2c(C#N)c(OCC(=O)NCc3ccco3)nc(N3CCCC3)c2CO1 71279084 IIDWPMXCTQGXKR-UHFFFAOYSA-N 410.474 2.693 30 40 HFEB C=CCNC(=O)CN(CCN(CC(=O)NCC=C)c1ccccc1)c1ccccc1 84638130 YHLVUAYUQADUSI-UHFFFAOYSA-N 406.530 2.604 30 40 HFEB O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F 101306046 LDLHRFMOSXOOPC-GFGLJSBJSA-N 420.487 2.506 30 40 HFEB N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl 101308770 SIAWFUYXQJVGAG-GWCPFFAYSA-N 404.300 2.508 30 40 HFEB CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2cn(C)c3ccccc23)[C@H]1c1ccncc1 102741326 PNSDOPDEQDRVRN-YDJIHCHBSA-N 404.470 2.557 30 40 HFEB COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccncc1 102750616 CUKAPXOSQKJVER-WOOAAIBNSA-N 413.449 2.603 30 40 HFEB Cc1cc(/C=N\c2ccc(O)c(C(=O)O)c2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 408964674 FDEWMCLATXXRCQ-JJFYIABZSA-N 413.455 2.896 30 40 HFEB N#Cc1ccccc1S(=O)(=O)N1CC[C@@H]2CN(c3ccc(C(F)(F)F)cn3)C[C@@H]21 1889205971 NVUKGINMXJQZQB-ZBFHGGJFSA-N 422.432 2.871 30 40 HFEB COc1ccccc1C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 4168091 NVTHOMIZTHPVSE-RFGMHMOMSA-N 402.497 2.610 30 40 HFEB COc1ccc(-c2n[nH]c(/N=C(\O)COCc3nc4ccccc4c(=O)[nH]3)n2)cc1 12936693 NEFFRNNWXYUHTA-UHFFFAOYSA-N 406.402 2.522 30 40 HFEB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3sccc3C#N)c2)C[C@@H](C)O1 14626674 SKAMCHCYEQSOOS-BETUJISGSA-N 405.501 2.670 30 40 HFEB C#CCNS(=O)(=O)c1ccc(C(=O)NCCCSc2ccc(F)cc2)cc1 24730933 RMUPYGQPQDOMMJ-UHFFFAOYSA-N 406.504 2.649 30 40 HFEB Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2)c1 32506203 PFDDAYZYGRBUCB-XJUSPUEMSA-N 400.525 2.839 30 40 HFEB COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)N2NN=NC2=N1 35147390 YQCSACMXYCQMAX-QGZVFWFLSA-N 420.385 2.811 30 40 HFEB O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1)C1CC1 95548727 GUGCKBVPENKQTQ-MMWUGRLFSA-N 420.434 2.597 30 40 HFEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc(Br)c1O 105410562 QNEWOBXQZVZESB-MQRJGYPBSA-N 405.248 2.694 30 40 HFEB Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)c(C)n1 102744347 WZZVOIAYMFRRDH-WOOAAIBNSA-N 412.465 2.606 30 40 HFEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2 101309732 XLRMKQDJFIIIPJ-MIWLBJGJSA-N 422.547 2.654 30 40 HFEB Nc1c(C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1ccco1 2255087 XHYOIEIRLFMLBH-ZGUVFNMESA-N 404.430 2.551 30 40 HFEB COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)cn2)ccc1OCC#N 3353057 KAFAWBVIUSCOLK-XVNBXDOJSA-N 401.806 2.841 30 40 HFEB CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 5489605 LYZZJJNPZDZMTH-SELCWUDQSA-N 413.405 2.717 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)cc1 17057625 RLRMWKDVHKIZLC-NRFANRHFSA-N 422.481 2.606 30 40 HFEB COc1ccccc1CN1/C(=N/C(=O)C2CCCCC2)S[C@H]2CS(=O)(=O)C[C@@H]21 15894387 CZLDWRRISMTDSF-HTXRYDERSA-N 422.572 2.873 30 40 HFEB COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccc(OC)c(OC)c2)N2NN=NC2=N1 1417499 VPZLIVVFXMYDMQ-SFHVURJKSA-N 421.413 2.612 30 40 HFEB C=CCN1C(=O)c2ccc(C(=O)OCC(=O)N3CCCc4ccccc43)cc2C1=O 3527904 KEMSHRRSFTYCDR-UHFFFAOYSA-N 404.422 2.605 30 40 HFEB O=C(Cc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 5267157 GUMHUIILVRVSRT-IOGQSSPCSA-N 418.515 2.665 30 40 HFEB CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(OC)c(OC)c2OC)nc1 7159508 AQMSCFBHIFXNAG-CIAFOILYSA-N 422.507 2.584 30 40 HFEB COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2)cc1 9061106 ZMHKZGZNWSBLBI-CMQBPOAVSA-N 402.497 2.610 30 40 HFEB C=CCOc1ccc(CN(C)C(=O)NCc2ccc(CS(=O)(=O)NC)cc2)cc1 12880213 OSFJFGPJIZAKLL-UHFFFAOYSA-N 417.531 2.642 30 40 HFEB CCn1nnnc1SCC(=O)Nc1c(C#N)c2c(n1-c1ccccc1)CCCC2 24570256 HKQBEUDYLPCAIQ-UHFFFAOYSA-N 407.503 2.965 30 40 HFEB CN(CCC#N)S(=O)(=O)N1CCN(Cc2ccc(-c3ccccc3F)s2)CC1 28037281 IFJGOFFAGISBNJ-UHFFFAOYSA-N 422.551 2.762 30 40 HFEB CCOc1cc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)ccc1OCC(N)=O 35168474 XZIWGCGHRSMEHH-PHEZNEECSA-N 403.485 2.824 30 40 HFEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccccc1I 222286533 GVEOHOQTPSOLTP-ILHGHKKNSA-N 406.223 2.822 30 40 HFEB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(C)C[C@@H](O)c4ccc(O)cc4)[C@H]3[C@@H]3O[C@@]132 4073795 ZQBIQCRWJCAJDC-YZHMNYSESA-N 415.530 2.883 30 40 HFEB biogenic C[C@H]1CCc2c(sc(NC(=O)COC(=O)CNC(=O)C3CCCCC3)c2C#N)C1 6847256 BYWFHPHHRDWCKK-ZDUSSCGKSA-N 417.531 2.923 30 40 HFEB CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1nccnc1-c1nc2ccccc2s1 12822144 BEVVKHOVVBDSQX-FQEVSTJZSA-N 409.471 2.965 30 40 HFEB COc1cccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)c1 13161748 DZJQIZPQPAYGRB-QGZVFWFLSA-N 415.515 2.908 30 40 HFEB NC(=S)N1N=C(c2ccccc2)/C(=N/Nc2ccc(Cl)c([N+](=O)[O-])c2)C1=O 13573746 VGNQQHNGWHPCLH-ZHZULCJRSA-N 402.823 2.506 30 40 HFEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCCc3ccccc3)nnc12 2664008 INXVUIWHCUZTNJ-UHFFFAOYSA-N 419.510 2.681 30 40 HFEB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3sccc3C#N)cc2)C[C@@H](C)O1 2692476 CVULXFAMUDUOTQ-CHWSQXEVSA-N 405.501 2.670 30 40 HFEB CCOC(=O)[C@H]1/C(=N/Nc2ccccc2[N+](=O)[O-])N=C(O)/C1=N\Nc1ccccc1 16682871 MXFIPMIKETVRCU-XKBVJOOISA-N 410.390 2.938 30 40 HFEB COc1ccc(OC)c(CN2CCN(CCC(=O)Nc3sccc3C#N)CC2)c1 22913068 YKANFELVBQWHKY-UHFFFAOYSA-N 414.531 2.783 30 40 HFEB C=CCn1c(S[C@@H](C)c2nc(-c3ccco3)no2)nnc1[C@@H]1CCS(=O)(=O)C1 29740155 VTUGHLNAVBCHBA-NWDGAFQWSA-N 421.504 2.863 30 40 HFEB C=C(Br)CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 58407617 HKLLEQNZAZHQJW-UHFFFAOYSA-N 406.257 2.702 30 40 HFEB N#Cc1cc2c(nc1N1CCC(N3CC(=O)N(c4ccccc4)C3=O)CC1)CCC2 2298063530 YQLKKLDIVRDCMW-UHFFFAOYSA-N 401.470 2.880 30 40 HFEB CC(C)[C@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1cccs1)C2=O)C(=O)O 6659060 QSKCVGHRNXVEJM-VUZIPCMWSA-N 401.440 2.969 30 40 HFEB O=C(Cc1ccc(F)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 9487108 LCLJQHGMBXBOBJ-RKRZTECPSA-N 422.478 2.809 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(F)c2)c(O)c1 20309667 APXPJBMYVUAQNW-IBGZPJMESA-N 414.433 2.680 30 40 HFEB Cn1c(=O)c2c(nc(Cl)n2Cc2ccc(-c3ccccc3C#N)cc2)n(C)c1=O 23446579 FNMUMJXWDRAWRE-UHFFFAOYSA-N 405.845 2.674 30 40 HFEB Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccco2)cnn1-c1ccccc1 102538955 RWQXTXURQLSBIL-NHFXJNLRSA-N 420.469 2.757 30 40 HFEB CCCCN/C(O)=N/S(=O)(=O)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1 2889849 YQUZNACKSUSSFU-UHFFFAOYSA-N 420.447 2.840 30 40 HFEB CC(C)[C@@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1cccs1)C2=O)C(=O)O 6659536 QSKCVGHRNXVEJM-YZIPPPLESA-N 401.440 2.969 30 40 HFEB COc1cc(C#N)ccc1OCC(=O)c1cc(C)n([C@H]2CCS(=O)(=O)C2)c1C 9437863 WSIMBSQPAKDIKV-INIZCTEOSA-N 402.472 2.607 30 40 HFEB Cc1ccccc1/C=C1\Oc2c(ccc3c2CN([C@@H]2CCS(=O)(=O)C2)CO3)C1=O 12442597 ATUAOKHXHXXBEH-HSGPEQJXSA-N 411.479 2.950 30 40 HFEB CCOC(=O)C1=NN(c2ccc(C)cc2)/C(=N\Nc2ccc3c(c2)OCCO3)C1=O 15912095 IUCYKDHJNQEZKT-ATJXCDBQSA-N 408.414 2.500 30 40 HFEB C=CCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1OC 20009347 SMKQWQWCWARMAE-INIZCTEOSA-N 408.907 2.540 30 40 HFEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(SCCO)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1 100369062 KWXDTEFRRZIAMC-SXGWCWSVSA-N 407.364 2.942 30 40 HFEB COc1cc(=O)oc(/C(C)=C/[C@](C)(O)[C@H](O)/C(C)=C/[C@]2(C)O[C@H](C)[C@]3(C)O[C@H]23)c1C 252515234 HYVHGKDHDRBYPY-JBSGSTJDSA-N 420.502 2.753 30 40 HFEB biogenic,in-vitro CCN(CC)c1ccc([N+](=O)[O-])cc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1 408999457 LFLICNBLYJECAF-WSDLNYQXSA-N 417.445 2.653 30 40 HFEB COc1ccccc1-n1cnnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N 9662099 SFRMNORZXUXBQS-UHFFFAOYSA-N 410.415 2.787 30 40 HFEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc(N(CC)S(C)(=O)=O)cc1 10008587 WPEFQFNHTDQFNF-UHFFFAOYSA-N 401.488 2.641 30 40 HFEB CCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@H]2c2ccccc2F)cc1 10232116 PGKOXIPWHRNYGK-SFHVURJKSA-N 423.404 2.536 30 40 HFEB C=CCn1c(S)nnc1-c1sc(NC(=O)[C@H]2CCCN(C(=O)CC)C2)nc1C 40150377 WFIFTEAUCWZKMG-LBPRGKRZSA-N 420.564 2.772 30 40 HFEB N#CCOc1c(I)cc(C=O)cc1I 48513417 WFXZGEYSFOWLPI-UHFFFAOYSA-N 412.952 2.611 30 40 HFEB O=C(Cc1ccc(F)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 5202569 PKBFLIZPVDIMDM-XCJAOTHZSA-N 418.515 2.665 30 40 HFEB Cc1nc(SCC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)c(C#N)c(C)c1C 6980723 LKNGHACKVQBJGC-QGZVFWFLSA-N 421.588 2.929 30 40 HFEB C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)N1CCc2ccccc21 9263436 RAPMLHHWNGMRDN-UHFFFAOYSA-N 423.498 2.669 30 40 HFEB C=CCNc1nc(C(=O)O[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cs1 10071786 NFJXEUPRLPLYMD-JTQLQIEISA-N 406.420 2.842 30 40 HFEB CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2CC(=O)Nc1ccc(C#N)cc1 15400378 PBLIPUIEAGOQKD-UHFFFAOYSA-N 412.515 2.590 30 40 HFEB C=CCOc1c(Br)cc(Br)cc1/C=N/Nc1nncn1N 16138441 NMGLCVRFMVTNPS-OMCISZLKSA-N 416.077 2.528 30 40 HFEB CCOC(=O)[C@@H](/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Oc1cccc(OC)c1 17162085 JQSCPPQBDYRFTA-HPKGMJOESA-N 418.362 2.920 30 40 HFEB C=CCSc1nnc(NC(=O)[C@H](C)N(c2cccc(F)c2)S(C)(=O)=O)s1 223993559 JWAHIEASLFPBAJ-JTQLQIEISA-N 416.525 2.749 30 40 HFEB COc1ccccc1/C=N/n1c(C)nnc1SCn1nc(C)c([N+](=O)[O-])c1C 2733143 IPZYTRDGIORNKJ-GIJQJNRQSA-N 401.452 2.949 30 40 HFEB C=CCN(C)C(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(CSc2ccccc2)nn1 8299272 ARTRVYKUANKKGE-QFUCXCTJSA-N 411.575 2.925 30 40 HFEB biogenic,in-vitro Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)o1 33499100 RXRCDPOAZGEKHX-GHIJENOOSA-N 402.388 2.559 30 40 HFEB CCOC(=O)Cn1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c2ccccc21 250484332 ZSRPVALFVATJNE-BULSPBPPSA-N 405.454 2.736 30 40 HFEB O=S(=O)(O)c1cc(O)c2c(/N=C/c3ccccc3)cc(S(=O)(=O)O)cc2c1 2163982 KSROXRXSYWFBSD-VCHYOVAHSA-N 407.425 2.789 30 40 HFEB CCOC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)C[C@@H](C(C)C)OC2 13142819 SBOPIXLQABHOIV-KRWDZBQOSA-N 405.520 2.542 30 40 HFEB CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 16740944 WITOUCMTRQHRRB-HKLFTGHQSA-N 422.450 2.987 30 40 HFEB CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1 17028962 YALBQUNRRKSQPX-BPNFLLTHSA-N 409.577 2.790 30 40 HFEB C=CCNC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2Cl)c1=N 101214005 HWINCFJWTRVPPY-UHFFFAOYSA-N 419.872 2.746 30 40 HFEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@H]3c3cccc(O)c3)ccc2O1 16956051 ZLPSLOTYOYURAO-QKKBWIMNSA-N 422.481 2.856 30 40 HFEB C#CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)c2ccccn2)C1 19014202 MMKXJEGCWICBNF-AREMUKBSSA-N 424.504 2.968 30 40 HFEB COCC(=O)Nc1ccc(-c2noc([C@@H]3CCCN3Cc3cccc(C#N)c3)n2)cn1 35425640 PGPYXVKJDGVGRS-SFHVURJKSA-N 418.457 2.925 30 40 HFEB biogenic,in-vitro N#Cc1ccc(CS(=O)(=O)CC(=O)Nc2cccc(N3CCCCC3=O)c2)cc1 40133636 HEWANGHTSWHEIM-UHFFFAOYSA-N 411.483 2.629 30 40 HFEB COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccncc1 102744781 UMVFDIDAMULJIU-SELCWUDQSA-N 415.877 2.727 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)cc1F 102745968 MYNBRHCXFZGGBJ-GHNGSUTGSA-N 402.422 2.801 30 40 HFEB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(C#N)c3)C2)cc1C 226084643 DFNHKRQJRXIJGI-QGZVFWFLSA-N 413.499 2.915 30 40 HFEB O=C(Cc1ccc(F)cc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 5202720 PKBFLIZPVDIMDM-BZHIBMDNSA-N 418.515 2.665 30 40 HFEB COc1ccccc1CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 5204893 ULINVURBAZNVTN-XANXLALBSA-N 416.524 2.539 30 40 HFEB CCN(CC)S(=O)(=O)c1cc(NC(=O)COc2ccccc2C#N)ccc1C 6785894 ZYRSSDOYEVIDKX-UHFFFAOYSA-N 401.488 2.915 30 40 HFEB N#CCc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 8127096 SYWZABJJKCEKJY-MRXNPFEDSA-N 401.463 2.931 30 40 HFEB Cc1ccc(OS(=O)(=O)c2ccccc2)c(/C=N/NC2=NC(=O)[C@H](C)S2)c1 13132631 SIMURZMYWZAWSJ-MDBUFAAASA-N 403.485 2.704 30 40 HFEB C=CCSc1nnc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)s1 16685356 HCXBVVXCPUGVGL-AWEZNQCLSA-N 424.573 2.916 30 40 HFEB Cn1c(Sc2nc(Cl)ccc2/N=C/c2ccc(O)cc2)cc(=O)n(C)c1=O 100687408 MPPBDELJWPEIKZ-KEBDBYFISA-N 402.863 2.740 30 40 HFEB O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 101306626 SKMQESPWVCRPOH-QSDHIIRHSA-N 414.552 2.916 30 40 HFEB N#Cc1cc(Oc2ccc(NC(=O)C(=O)N[C@H](CO)c3ccc(F)cc3)cc2)ccn1 555039476 VQMRCSXKSGLILD-HXUWFJFHSA-N 420.400 2.673 30 40 HFEB Cc1ccc(Cn2c(N/N=C/c3ccc(Cl)cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 8809349 CTEGAOCIACJRKR-FOKLQQMPSA-N 422.876 2.879 30 40 HFEB COc1ccc(C(=O)N2CCN(c3ccc(N)cc3C#N)CC2)cc1Br 70462153 DYARUDKYXRHVGF-UHFFFAOYSA-N 415.291 2.874 30 40 HFEB C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OCC)c1OC(C)=O 409402844 GHSIKSXVAJCOJZ-CPLUKWAASA-N 408.454 2.880 30 40 HFEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccn2)cc1 6160437 AHCYMZFLFWYPFR-NHFXJNLRSA-N 407.470 2.630 30 40 HFEB COc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc4c(c3)OCCO4)NC2=O)cc1 6823305 XKQWKZIJVIWPQT-QGZVFWFLSA-N 413.455 2.714 30 40 HFEB COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc(OC)c(OC)c1 9234826 TWIOKANAXZDYOA-GOSISDBHSA-N 401.415 2.912 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)c(OC)c1 13731272 MJWKKYSIZCUDRJ-FQEVSTJZSA-N 410.470 2.844 30 40 HFEB Cc1c2c(nn1-c1ccccc1)C[C@]1(C#N)C(=O)N=C(N)[C@]1(C#N)[C@H]2c1ccccc1 15320716 BBDJVXNRJCLOMS-OYDLWJJNSA-N 406.449 2.786 30 40 HFEB C=C(C)CN1CCN([C@H](C(=O)O)c2cn(CC(=O)O)c3cc(Cl)ccc23)CC1 36356828 QDPWZACGDYUIOP-IBGZPJMESA-N 405.882 2.699 30 40 HFEB C=CCNC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl 408617390 CTFGCQSZLAUHCT-UHFFFAOYSA-N 420.918 2.768 30 40 HFEB CN1CCN(CC#CCOC2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)CC1 1888853600 OABNPPWDCNOOJE-UHFFFAOYSA-N 423.479 2.577 30 40 HFEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(O)cc1 4765517 VCBASRSLEQYOGP-QHLBDZCJSA-N 413.470 2.957 30 40 HFEB O=C(C[C@H]1S/C(=N\C[C@@H]2CCCO2)NC1=O)Nc1ccc(OC(F)(F)F)cc1 8295052 SJPHBHUCKVGHQJ-QWHCGFSZSA-N 417.409 2.680 30 40 HFEB Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(F)c2)c(C)n1 13687196 KEHTZYXAFMKPHD-LJQANCHMSA-N 412.465 2.763 30 40 HFEB CCN(CC)CCNC1=N/C(=C/C=C/C=N\N(C)C(=S)SC)C(C)=NN1C 17129159 HNKZFUVSYRTEPF-XLBRYUSPSA-N 409.629 2.601 30 40 HFEB N#Cc1c(CCCNC(=O)Cc2ccc([N+](=O)[O-])cc2)nn(-c2ccc(F)cc2)c1N 25167581 YOGBITZTEZMBFR-UHFFFAOYSA-N 422.420 2.665 30 40 HFEB N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCC[C@@H]2c2cccnc2)CC1 31942464 DSHSIIPSBARDLB-HXUWFJFHSA-N 424.526 2.718 30 40 HFEB C=CCN1C(=O)N/C(=C/c2cc(Cl)cc(I)c2O)C1=O 409125575 BEFAHHWAIYJRIB-BJMVGYQFSA-N 404.591 2.729 30 40 HFEB CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N(CCC#N)c2ccccc2)C1=O 2636823 NFIJQVXSLMTLKS-JOCHJYFZSA-N 408.433 2.930 30 40 HFEB N#CCC(=O)Nc1ccc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1 6839834 YCXNYUXGVNAUDH-UHFFFAOYSA-N 412.471 2.576 30 40 HFEB COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccncc1 13691100 GJUULWIMJYVERU-GOSISDBHSA-N 415.877 2.884 30 40 HFEB COc1ccccc1N1/C(=N/C(=O)C2CCCCC2)S[C@H]2CS(=O)(=O)C[C@H]21 15894370 PQBOUERFOZOMQM-RFGMHMOMSA-N 408.545 2.877 30 40 HFEB Cc1cc(O)c(CN2CCN(CCO)CC2)c2c1C(=O)/C(=C/c1ccc(F)cc1)O2 20591118 CJDHEWSAENJCNJ-MOSHPQCFSA-N 412.461 2.566 30 40 HFEB COC(=O)c1cc([N+](=O)[O-])ccc1NCCCc1nn2c(C)cc(C)nc2c1C#N 58077404 RPLJRMHPQFPXQC-UHFFFAOYSA-N 408.418 2.957 30 40 HFEB CCOC(=O)c1c(NS(=O)(=O)c2cccc(CC)c2)c(C#N)cn1CCOC 97164876 GLTRQRYXGMDLBJ-UHFFFAOYSA-N 405.476 2.546 30 40 HFEB COc1ccc(-c2noc(CN3CCN(CCOc4ccc(C#N)cc4)CC3)n2)cc1 97550222 RNBNJOMJQKQSRQ-UHFFFAOYSA-N 419.485 2.813 30 40 HFEB COc1cccc(C2=NN(C(=O)COc3ccccc3C#N)[C@@](O)(C(F)(F)F)C2)c1 408563141 IUCPMORYFPOBMN-IBGZPJMESA-N 419.359 2.833 30 40 HFEB N#Cc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1 5129589 WIHQDXLATUGBTK-HZHRSRAPSA-N 400.446 2.769 30 40 HFEB CN(C)c1ccc(N2/C(=N/C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 5245935 DFSGCZVUNULZFM-ZEYQEJGOSA-N 421.588 2.934 30 40 HFEB CCOc1cc(C#N)ccc1OCc1cccc(S(=O)(=O)N2CCOCC2)c1 7509197 IAHSZZAPKMYRIJ-UHFFFAOYSA-N 402.472 2.557 30 40 HFEB C=CCN1C(=O)/C(=C\c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)C(=O)NC1=S 12362888 DBNJQQROVDVYAX-YVLHZVERSA-N 410.455 2.815 30 40 HFEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(OC)c1 20028910 QAMUWEZAPWJTKM-WILYLXEWSA-N 413.470 2.871 30 40 HFEB COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@H](c2cccc([N+](=O)[O-])c2)N2NN=NC2=N1 35147396 UQAQLAQBPCEFLU-KRWDZBQOSA-N 420.385 2.811 30 40 HFEB CC(C)c1ccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 101302254 BWXIQQXZEJGNRO-BSMWSGRKSA-N 424.544 2.666 30 40 HFEB O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 101306622 SKMQESPWVCRPOH-YTCPRFGJSA-N 414.552 2.916 30 40 HFEB C=CCN(Cc1ccc(Br)s1)C(=O)COC(=O)c1ccc[n+]([O-])c1 12788294 OKIFTZWQLLQSQG-UHFFFAOYSA-N 411.277 2.516 30 40 HFEB N#Cc1ccc(S(=O)(=O)N2CCN(CCCOc3ccc(Cl)cc3)CC2)cc1 15545838 YRZZSDIFTMSBSP-UHFFFAOYSA-N 419.934 2.987 30 40 HFEB N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2c(O)ccc3ccccc23)CC1 23508483 IYAVXGNSMDGQTH-UHFFFAOYSA-N 407.495 2.924 30 40 HFEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2c[nH]c3ccccc23)[C@@H]1c1ccccn1 102747276 AIVATCKMFSGIEU-NHFXJNLRSA-N 404.470 2.936 30 40 HFEB C=CCSc1nnc(NC(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)s1 223135312 QNIQKMKVLZYAHE-UHFFFAOYSA-N 412.562 2.838 30 40 HFEB Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2[C@@H]2C[C@H]3CC[C@H]2C3)c1 245228970 KILWCWIZDXQLCF-TZVYXORVSA-N 418.584 2.823 30 40 HFEB COCCN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)SC1=Nc1ccccc1 408962034 FVFOIDBLAHFFJM-FQGQUVFJSA-N 411.483 2.801 30 40 HFEB N#CCN1CCC(n2c(=O)cnc3cnc4ccc(-c5ccc(N)nc5)cc4c32)CC1 1772572839 PQEIMHBVHXTVNA-UHFFFAOYSA-N 411.469 2.749 30 40 HFEB CSCC[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccccc1C#N 4328599 QJMUEAWHRUBDHP-SFHVURJKSA-N 411.483 2.592 30 40 HFEB COC(CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)OC 5799976 JXPXOUJQEMHIMC-SFHVURJKSA-N 412.398 2.792 30 40 HFEB N#Cc1ccc(NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)cc1Cl 8394420 DDRAKDFXLLZAHQ-NRFANRHFSA-N 408.845 2.934 30 40 HFEB N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)CC1 40079805 KRMOPDFDONNLAJ-WIYYLYMNSA-N 406.461 2.588 30 40 HFEB CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)c2cccc(N(C)C)c2)cc1 40134700 DOEUDRFKWWRGIM-QOCHGBHMSA-N 400.504 2.818 30 40 HFEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(F)c2)s1 102521227 PNDWSJZUTHVVLY-IBOXJLQUSA-N 403.479 2.882 30 40 HFEB Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1 102749759 HIPDGYQHFWKDNZ-LFVOPCPISA-N 405.458 2.735 30 40 HFEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)o2)cc1 102877287 XELTUKYKJOYEOE-NHFXJNLRSA-N 410.470 2.650 30 40 HFEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc(Br)c1O 222245879 GLYSNSDSEJUSBR-CJIPCJKWSA-N 417.259 2.550 30 40 HFEB C/C(=N\OCC(=O)N1CCN2CCCC[C@H]2C1)c1ccc(Br)s1 585079478 WVUSJINIKFCYAQ-HTMJNSLASA-N 400.342 2.948 30 40 HFEB COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](c2ccc(OC)cc2)[C@H](C#N)C(=O)N3)cc1 19957476 YIMXRQYSLOUBQW-DLBZAZTESA-N 417.425 2.754 30 40 HFEB C#Cc1cccc(NC(=O)c2nnn(-c3cccc4c3CCN(CCOC)C4)c2C)c1 69846577 ULGXPLHAFGPQHS-UHFFFAOYSA-N 415.497 2.814 30 40 HFEB Cc1ccc([C@@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCN(C)C)cc1 102502585 MINMAEIHVRNWNG-OBVHCKHUSA-N 418.497 2.934 30 40 HFEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1O 253561899 CQFHRQLXINQDBC-MQRJGYPBSA-N 405.248 2.694 30 40 HFEB CN(C(=O)CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)C1(C#N)CCCCC1 7018260 GHSMJFZVAXPCTP-UHFFFAOYSA-N 409.456 2.907 30 40 HFEB N#Cc1cc(C#N)c(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)nc1N 20366492 DZXCIQCFHYFYRT-UHFFFAOYSA-N 407.787 2.801 30 40 HFEB CCOC(=O)C(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CCCC3)CC1 20621624 FTUYPGDQZHPITM-UHFFFAOYSA-N 418.497 2.711 30 40 HFEB N#Cc1c(F)cccc1N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 30359083 KSSULKZBFFZLLL-UHFFFAOYSA-N 424.295 2.971 30 40 HFEB COc1ccc(-c2nc(SCC(=O)NCc3ccccc3F)[nH]c(=O)c2C#N)cc1 31610288 REMKVOFTCRKBLC-UHFFFAOYSA-N 424.457 2.865 30 40 HFEB O=C(C[C@@H]1NC(N/N=C/c2ccccc2O)=NC1=O)Nc1ccc(Cl)cc1Cl 71282757 WYPKLOJSPNXGAZ-SLSPDHCBSA-N 420.256 2.506 30 40 HFEB N#Cc1cccc(CNC[C@H]2Cn3c(-c4ccc5c(c4)OCCO5)cnc3CO2)c1 96269335 HKNYBRUTBIHOAG-IBGZPJMESA-N 402.454 2.882 30 40 HFEB biogenic,in-vitro Cc1ccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 101305497 DGJFSYINUCNRHM-XJUSPUEMSA-N 400.525 2.839 30 40 HFEB O=C(O)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 102668917 CZTGSDRZSYNCIU-GHNGSUTGSA-N 410.382 2.881 30 40 HFEB C=CCOc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 225727378 QDPQKLMVYWNJQI-UHFFFAOYSA-N 420.487 2.528 30 40 HFEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)S1 409088130 DLFHEIZGJWSTFQ-LCYFTJDESA-N 406.416 2.648 30 40 HFEB Cc1cc(/C=C2/C(=O)NC(=O)N(C)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 853113 RDSNULJLPNMBKR-DHDCSXOGSA-N 408.483 2.998 30 40 HFEB CN1C(=O)/C(=C/c2cn(Cc3ccccc3C#N)c3ccccc23)C(=O)NC1=S 1053446 OVDRDPDQKOGFFJ-VCHYOVAHSA-N 400.463 2.818 30 40 HFEB CCOC(=O)[C@@H](C(N)=O)C1=Nc2cc([N+](=O)[O-])ccc2N/C1=C\C(=O)c1ccccc1 5596267 JCYOFNXWVBEWIP-MUMAZLPKSA-N 422.397 2.524 30 40 HFEB O=C(Nc1ccc(F)cc1)c1cccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1 6738969 LRTDSKHTNYSMOG-HZPDHXFCSA-N 405.476 2.568 30 40 HFEB CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12C(=O)N1CCCc3cccc2c31 8559962 VPMLHXOCOYNAOG-DEOSSOPVSA-N 422.481 2.624 30 40 HFEB CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1nccnc1-c1nc2ccccc2s1 12822146 BEVVKHOVVBDSQX-HXUWFJFHSA-N 409.471 2.965 30 40 HFEB Cc1cc(N2CCN(C(=O)CCc3c(C)nn(CCC#N)c3C)CC2)nc(C(C)C)n1 36723078 MNWNNRSDBWOQAR-UHFFFAOYSA-N 423.565 2.917 30 40 HFEB C=CCn1c(COc2ccccc2F)nnc1S[C@H](C)C(=O)NC(=O)NCC 3410194 DQYAXMOVBRSUFA-GFCCVEGCSA-N 407.471 2.509 30 40 HFEB C[C@@H](OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(C#N)cc1 6933666 JMWNOCGJFYFPBZ-HBDGIVRWSA-N 409.486 2.761 30 40 HFEB CCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@H]2c2ccc(F)cc2)cc1 10232112 ZBMNBRGKHWYUPP-SFHVURJKSA-N 423.404 2.536 30 40 HFEB Cc1cc(C)nc(N/C(=N/S(C)(=O)=O)NCCc2c[nH]c3ccc(Cl)cc23)n1 18077306 TUIQPQLMFSVTGR-UHFFFAOYSA-N 420.926 2.788 30 40 HFEB C=CCN1CCN([C@H](c2ccccc2)c2nnnn2Cc2ccc(OC)cc2)CC1 19556107 OHMATWKLJODNKJ-JOCHJYFZSA-N 404.518 2.623 30 40 HFEB O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1)c1c(nc(N3CCOCC3)[nH]c1=O)N2 20673828 YMMJBHYNKJWALR-INIZCTEOSA-N 412.877 2.824 30 40 HFEB C=C(C)CN1CCN([C@@H](C(=O)O)c2cn(CC(=O)O)c3cc(Cl)ccc23)CC1 36356829 QDPWZACGDYUIOP-LJQANCHMSA-N 405.882 2.699 30 40 HFEB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)[C@H]1C[C@H]2CC[C@H]1C2 108966123 HACMTMMHOJGIBN-ZWVMGRIOSA-N 415.559 2.900 30 40 HFEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccccc2OCC#N)S1 409085449 ZIGQJXOJQCTFGD-QINSGFPZSA-N 400.456 2.937 30 40 HFEB C=C(C)Cn1c(=O)c2c(nc3n(-c4ccc(OCC)cc4)c(C)c(C)n23)n(C)c1=O 4386380 HINKWINTQDCDPT-UHFFFAOYSA-N 407.474 2.730 30 40 HFEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC[C@H]2CCCO2)c1 12898439 FWBJFMTWSABJDY-LJQANCHMSA-N 400.500 2.977 30 40 HFEB COc1ccc(Cn2nccc2NC(=O)COc2ccc(C#N)cc2)c(OC)c1OC 14239755 IENYFQTVHBUVEW-UHFFFAOYSA-N 422.441 2.846 30 40 HFEB CCOC(=O)CCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2 19900714 OBXBPYYSUWHAGI-UHFFFAOYSA-N 405.520 2.686 30 40 HFEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 20219582 WAMRVGQKJQVAJY-SFHVURJKSA-N 410.430 2.520 30 40 HFEB C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO 21981454 YMTMADLUXIRMGX-RFPWEZLHSA-N 410.913 2.998 30 40 HFEB fda Cc1nc2c(C#N)cnn2c(O)c1CC(=O)Nc1ccc(N2CCCC2=O)c(Cl)c1 40115062 UFKTUSPJTGSMBL-UHFFFAOYSA-N 424.848 2.576 30 40 HFEB Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(F)cc1 102495425 PYYAJGVSQXCFLV-QOJBNDRUSA-N 422.460 2.765 30 40 HFEB COc1ccc(/C=N/N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1Br 408723328 REQNYMXCRGYAEU-UAIHEQBASA-N 401.260 2.989 30 40 HFEB CN(CCC#N)C(=O)c1csc(Nc2cccc([C@H]3CCCN(CC#N)C3)n2)n1 585294337 PZTXYBBBDSERCP-HNNXBMFYSA-N 409.519 2.970 30 40 HFEB COc1ccc(N2/C(=N/C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 5304822 XEWMXWBCFDRJSC-HFJCDAHVSA-N 416.524 2.539 30 40 HFEB N#Cc1cc([N+](=O)[O-])ccc1N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 8053509 ZZIYBKMQXHZFLQ-UHFFFAOYSA-N 412.880 2.692 30 40 HFEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1)C1CC1 15894464 GUGCKBVPENKQTQ-SDJGWGIBSA-N 420.434 2.597 30 40 HFEB C=CCn1c(SCc2ccc(OC)cc2)nnc(Nc2ccc(C(N)=O)cc2)c1=O 28537826 AHNGDQOOPPQXHF-UHFFFAOYSA-N 423.498 2.968 30 40 HFEB Cc1nc(C#N)c(N2CCN(C(=O)CN(C)Cc3ccc4ccccc4c3)CC2)o1 29702351 WGIZZSSHXHFUNZ-UHFFFAOYSA-N 403.486 2.789 30 40 HFEB COc1ccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 101318648 XEWMXWBCFDRJSC-JDGZLABWSA-N 416.524 2.539 30 40 HFEB NC(=O)COc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1Cl 409218266 DXENKGILSBPITK-UHFFFAOYSA-N 400.862 2.905 30 40 HFEB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)[n+]2ccc(N(C)C)cc2)ccc1C 6083077 UTIBZOJDJGADKU-KRWDZBQOSA-O 419.571 2.579 30 40 HFEB C[C@@H]1CCc2c(sc(NC(=O)CO/N=C/C(=O)Nc3ccccc3)c2C(N)=O)C1 8274299 ATDFXYOAIXXNBH-OWGFIJSYSA-N 414.487 2.551 30 40 HFEB C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(C)cc3C)cc2)C1 8369180 MQWQZQFYRXGMNW-SFHVURJKSA-N 421.497 2.976 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cc1F 13688559 HQIADUDZGIRCIW-LJQANCHMSA-N 413.449 2.759 30 40 HFEB COc1ccc([C@@H](CNC(=O)Cn2cnc(C#N)n2)c2c[nH]c3ccccc23)cc1 14144214 JHVLHQQZUMLAQK-GOSISDBHSA-N 400.442 2.588 30 40 HFEB O=C1[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)N1/N=C/c1cc2c(cc1Br)OCO2 15162052 RUFGSPYMQCBMRA-WALVPQJSSA-N 403.232 2.709 30 40 HFEB C#CCN(C[C@H]1CCCO1)C(=O)N[C@H](C)c1cc(F)ccc1N1CCC(O)CC1 72271380 SYAFQYFRIRNGIV-VQIMIIECSA-N 403.498 2.672 30 40 HFEB C#CCOc1cccc(CN2C[C@H]3CCC[C@H](C2)C3(O)c2cnc(OC)nc2OC)c1 100728499 PHMHSHGWDKJKEI-RTBURBONSA-N 423.513 2.626 30 40 HFEB COCCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@@H]1c1ccc(OC)c(OC)c1 102702974 UDOAAQRGEDVPDH-HVESIFNPSA-N 403.456 2.833 30 40 HFEB COc1ccc(N([C@@H](C)C(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)cc1OC 220232180 VTTWCPQJAYVNFB-AWEZNQCLSA-N 417.487 2.563 30 40 HFEB CN(C)c1ncc(-c2ccc(C#N)cc2)c([C@@H]2CCCN(C(=O)Cn3cccn3)C2)n1 257211858 CATLBTOZJWETAF-LJQANCHMSA-N 415.501 2.684 30 40 HFEB C[C@@H](Oc1ccc2ccccc2c1C=Nn1c(O)nc2ccccc2c1=O)C(=O)O 409360576 BAOQYNXDPYROCU-CYBMUJFWSA-N 403.394 2.989 30 40 HFEB O=C(O)C1=Cc2ccccc2C(=NNc2ccc3ccccc3c2S(=O)(=O)O)C1=O 606508407 BKJRFNVXONDFHH-UHFFFAOYSA-N 422.418 2.953 30 40 HFEB C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3c(C)cccc3C)cc2)C1 4559329 DTSULTFAWMVPDZ-GOSISDBHSA-N 421.497 2.976 30 40 HFEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2)c1 5799907 RTONIPMUTLZQBE-NHFXJNLRSA-N 410.470 2.687 30 40 HFEB CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 9449193 PCKQUHNCGYSCAW-LTUGMUNRSA-N 417.350 2.707 30 40 HFEB C=CCN1C(=O)c2ccc(C(=O)N[C@@H](CC(=O)OC)c3ccc(C)cc3)cc2C1=O 24970899 MAQPGXMSEONHRA-IBGZPJMESA-N 406.438 2.811 30 40 HFEB Cc1ccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 101305493 DGJFSYINUCNRHM-ZYGCFWSJSA-N 400.525 2.839 30 40 HFEB Cc1ccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1F 101314570 JPHGWVQVLHMVNF-QNWGQDPCSA-N 418.515 2.978 30 40 HFEB C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]21OCO[C@]12COCO2 118919275 VVVBIGJTQWJCHV-ULBIZVPJSA-N 404.503 2.933 30 40 HFEB COc1cc(OC)c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br 409405612 ICKPAVLJLCQDEN-VUKUWZNJSA-N 405.248 2.607 30 40 HFEB COC(=O)C[C@H](c1ccccc1)c1c(O)ccc2c1O/C(=C/N1CCOCC1)C2=O 1081803288 UCXIZTTYIWLXNU-GMYFBSLISA-N 409.438 2.836 30 40 HFEB CC(C)c1ncnc(N(C)[C@@H]2CCCN(S(=O)(=O)c3ccc(C#N)cc3)C2)c1F 1888890533 BKYDBOZOUYDGKB-MRXNPFEDSA-N 417.510 2.900 30 40 HFEB Cc1ccccc1-n1c(=C(C#N)C#N)s/c(=C\c2ccccc2Br)c1=O 3362103 LRITWXXZSVNFSJ-ZDLGFXPLSA-N 422.307 2.997 30 40 HFEB O=C(/C=C/c1cccc(N2C(=O)CCC2=O)c1)c1cccc(N2C(=O)CCC2=O)c1 5003938 XJAKGIKLMMEMGA-BQYQJAHWSA-N 402.406 2.890 30 40 HFEB COc1ccc([C@H](CNC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)N2CCCC2)cc1 12882752 UJXNNUQYTVFOBU-QFIPXVFZSA-N 422.529 2.758 30 40 HFEB CCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC[C@@H](C(=O)OCC)C1 13799888 KJMOEEKHHFTNGU-SJORKVTESA-N 423.517 2.933 30 40 HFEB C=CCOc1ccc(/C=c2\sc3nc(-c4ccc(OC)cc4)nn3c2=O)cc1OC 16732811 VBNNLNSFIPBUSH-UYRXBGFRSA-N 421.478 2.948 30 40 HFEB CC(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl 5443642 IASNCRPOIXCFAJ-MCYOWCNASA-N 400.953 2.983 30 40 HFEB COc1ccc(/C=N/N=C2/NC(=O)C[C@@H](C(=O)Nc3ccc(F)cc3)S2)cc1 9331670 CKSPSBJAGJNLLW-XYHOIZSOSA-N 400.435 2.785 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)cc1OC 20228166 NELQYFQTDZIUHP-FQEVSTJZSA-N 410.470 2.844 30 40 HFEB O=C(C1=C(O)C(=O)N(CCNCCO)[C@@H]1c1ccc(Cl)cc1)c1ccccc1 22078501 HITOUDNFAUXQBG-GOSISDBHSA-N 400.862 2.500 30 40 HFEB Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2[C@H]2C[C@H]3CC[C@H]2C3)c1 245228967 KILWCWIZDXQLCF-FGTMFKIPSA-N 418.584 2.823 30 40 HFEB O=C(Cc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 5206411 SMJKNEGAJIZQIQ-MYLWSRITSA-N 400.525 2.526 30 40 HFEB Cc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(C)c1 10051353 LDHWUQJZLHWLJW-UHFFFAOYSA-N 411.527 2.641 30 40 HFEB O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@H]1c1ccccc1F)c1cccs1 11913794 JGNYURSIXPUZQJ-ZBEGNZNMSA-N 421.471 2.653 30 40 HFEB C/C(=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc(Br)s1 12570899 PQYZWQMNXGZPGV-VIZOYTHASA-N 419.282 2.902 30 40 HFEB CN(CC(=O)NC1(C#N)CCCCC1)Cc1ccc(C(=O)NCC(F)(F)F)cc1 27298783 MTGADBZOHORDQM-UHFFFAOYSA-N 410.440 2.753 30 40 HFEB Cc1cc(C)c(S(=O)(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c(C)c1 35394654 USFCSYPBMSSFEB-UHFFFAOYSA-N 421.544 2.883 30 40 HFEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cc(Cl)c2c(c1)OCO2 35421685 RWLKXKHFWWVXQJ-UHFFFAOYSA-N 421.862 2.792 30 40 HFEB Cc1nn2c(nnc3c(=O)n([C@@H](CS)C(=O)O)ccc32)c1-c1ccc(Cl)cc1 40396006 BLZYABZOANRLMV-ZDUSSCGKSA-N 415.862 2.624 30 40 HFEB C=CCn1c(SCCn2nc3ccccn3c2=O)nc2sc(C)c(C)c2c1=O 48325051 FEZLEWYRHWAPMI-UHFFFAOYSA-N 413.528 2.863 30 40 HFEB O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1)C1CC1 101311431 VLAPYUISKPAMPQ-JVBYBSERSA-N 404.435 2.717 30 40 HFEB N#CCN1CCC[C@H]1c1ccnc(Nc2nc(C(=O)NCc3ccco3)cs2)n1 585294362 QGTVXOMTAKYVON-INIZCTEOSA-N 409.475 2.860 30 40 HFEB C#CCN1C(=O)[C@](O)(CC(=O)/C=C/c2ccco2)c2cc(Br)ccc21 4554132 YWUVPEIBRJNLCD-GHOSXJJBSA-N 400.228 2.882 30 40 HFEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN(C)C)cc1OC 6784145 IIPJPHLPFVVDRV-LFVOPCPISA-N 414.458 2.670 30 40 HFEB CCOc1ccc(N(CCC#N)C(=O)COC(=O)c2ccc3c(c2)OCCO3)cc1 10239647 OQWKJZFKXQCPFD-UHFFFAOYSA-N 410.426 2.960 30 40 HFEB CCOC(=O)C1=NN(c2ccccc2)C(=O)/C1=C/N=C(\S)NCc1ccccc1 16958458 USAMCDGOMYVPJB-SAPNQHFASA-N 408.483 2.912 30 40 HFEB COc1ccc(N2/C(=N/C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 17887756 XPAKYDGYMHSJPD-LGCYAQKOSA-N 408.545 2.877 30 40 HFEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1 33936379 MQDQNROVPAEDHA-JLBUNGTFSA-N 413.470 2.871 30 40 HFEB CCc1ccc(/C=C2\Oc3c(ccc(O)c3CN[C@H]3CCS(=O)(=O)C3)C2=O)cc1 57312354 GHNCAWWWNMMTRL-VBNMEBLOSA-N 413.495 2.848 30 40 HFEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl 101311076 LSWLKMNOQROKNJ-OSAPSKFASA-N 412.842 2.980 30 40 HFEB C=CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 225014940 NRRMHEDPPVMSHK-UHFFFAOYSA-N 406.416 2.528 30 40 HFEB C=CCOc1ccc(NC(=O)[C@@]23C[C@@H]2CN(c2ccc(OC)cc2)S3(=O)=O)cc1 225938429 HCDXUVSDIIENOA-QVKFZJNVSA-N 414.483 2.807 30 40 HFEB N#Cc1ccccc1Cn1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)c2ccccc21 408598395 ZTWKAVWRYLNREA-GIJQJNRQSA-N 400.394 2.539 30 40 HFEB CC(C)c1ncnc(N(C)[C@H]2CCCN(S(=O)(=O)c3ccc(C#N)cc3)C2)c1F 1888890532 BKYDBOZOUYDGKB-INIZCTEOSA-N 417.510 2.900 30 40 HFEB C=CCN(C(=O)c1csnn1)[C@@H](C(=O)NCc1ccc(F)cc1)c1ccccn1 4858866 WATDQGXTXQIMNW-GOSISDBHSA-N 411.462 2.758 30 40 HFEB C=CCN(c1ccc(C(=O)NCc2ccc(OC)c(OC)c2)cc1)S(C)(=O)=O 30853563 RLFBQOQIKRSNQQ-UHFFFAOYSA-N 404.488 2.586 30 40 HFEB C=CCOc1cccc(CN(C)S(=O)(=O)c2ccc(OC)c(C(=O)NCC)c2)c1 223880668 NIUCVAQCPHWXCQ-UHFFFAOYSA-N 418.515 2.830 30 40 HFEB COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccco4)CC3)o2)cc1OC 6719657 LEWLJCMWDNUGDK-UHFFFAOYSA-N 408.414 2.786 30 40 HFEB O=C(COc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F 9581120 LDLHRFMOSXOOPC-NMQZXRHPSA-N 420.487 2.506 30 40 HFEB COc1ccc(/C=C2\Oc3cc(OCC(=O)N4CCC[C@H]4CO)ccc3C2=O)cc1 12894711 LVMOTSMPCPYAKW-SJJOQSKNSA-N 409.438 2.674 30 40 HFEB biogenic Cc1cccc(NC(=O)CN(C)C(=O)C2CCN(c3ccc(C#N)cn3)CC2)c1C 12928447 QKDVPFFBGNKFMA-UHFFFAOYSA-N 405.502 2.884 30 40 HFEB C#CCNC(=O)[C@H](C)N1CCN(Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)CC1 40120735 NPYZKTLXLTYBET-INIZCTEOSA-N 412.515 2.579 30 40 HFEB C=CCOc1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC 408565303 JLFHIBPJUGTFJG-LVWPNOBMSA-N 409.442 2.782 30 40 HFEB CN1CCc2c(sc(NC(=O)CSc3nc(-c4ccco4)n[nH]3)c2C#N)C1 408580226 BHMNLXFOHCBQSG-UHFFFAOYSA-N 400.489 2.717 30 40 HFEB CN1C(=O)C[C@@H](CNC(=O)c2ccccc2C#N)[C@@H]1c1cnn(-c2ccc(F)cc2)c1 583614799 NXIQREWQSXBBDU-KSFYIVLOSA-N 417.444 2.832 30 40 HFEB C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(OCC)cc2)C1 6962965 KPBIKOZMLPFQCM-MRXNPFEDSA-N 407.470 2.993 30 40 HFEB N#CCCN(C(=O)COC(=O)c1n[nH]c(=O)c2ccccc12)c1cccc(Cl)c1 12697855 UUGJZNYPKBFOST-UHFFFAOYSA-N 410.817 2.680 30 40 HFEB Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccncc1 13731701 RCAJYVWDTWQJRM-IBGZPJMESA-N 403.442 2.605 30 40 HFEB CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1OC 32634479 KPAOSJNCWUQYED-GCLSFWCWSA-N 402.925 2.750 30 40 HFEB N#C[C@H](C(=O)c1cc(Cl)[nH]c(=O)c1)c1nc2sc3c(c2c(=O)[nH]1)CCCC3 96006860 GFPWWTHBWZUIAH-SNVBAGLBSA-N 400.847 2.695 30 40 HFEB Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccccc1Cl)n2CCc1ccccc1 96306632 RSVUUEFSCQJODB-YDZHTSKRSA-N 422.876 2.765 30 40 HFEB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(C#N)c3)C2)cc1 222586060 CIGCRMKUHZVAMG-QGZVFWFLSA-N 413.499 2.996 30 40 HFEB C#CCOc1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1Cl 408564806 FVWMZLIUESSCQY-JBYOLUDKSA-N 411.845 2.874 30 40 HFEB C=CCOc1ccc([C@@H]2[C@H](C)N[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC 408569605 JUOKKZJSWWOWEI-FPKWKJMRSA-N 409.442 2.828 30 40 HFEB CC(=O)Nc1ccc(/C=N/N2CCN(/N=C/c3ccc(NC(C)=O)cc3)CC2)cc1 1700719 FQDZUNHXALYAAI-DFEHQXHXSA-N 406.490 2.589 30 40 HFEB Cc1ccc(NC(=O)c2ccc(/N=C3/N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)cc1 2958944 VMQZBZRMQWNRNW-SJORKVTESA-N 401.513 2.737 30 40 HFEB N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)N2CCC3(CC2)OCCO3)CC1 35457518 PCHKJKBFVDHTPR-UHFFFAOYSA-N 424.476 2.827 30 40 HFEB biogenic C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N3CC[C@H](C(C)C)C3)nnc12 79071471 DJNWCNYCXXUTGM-HNNXBMFYSA-N 411.531 2.827 30 40 HFEB N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 101314467 BLIARWDFBKRXQB-BMIAZUDFSA-N 404.300 2.508 30 40 HFEB COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCO)cc1OC 102801822 FCERCJZGZAIOGI-GHNGSUTGSA-N 417.845 2.771 30 40 HFEB COc1cc(=O)oc(/C(C)=C/[C@](C)(O)[C@H](O)/C(C)=C/[C@]2(C)O[C@H](C)[C@@]3(C)O[C@@H]23)c1C 252515237 HYVHGKDHDRBYPY-XZIGNYAZSA-N 420.502 2.753 30 40 HFEB biogenic,in-vitro CC1=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@@]32C(=O)C=C[C@@H](O)[C@H](O)CC1 254142673 GCIKKGSNXSCKCP-KDBKARJASA-N 401.547 2.933 30 40 HFEB biogenic,in-vitro N#CC1(NC(=O)COC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)CCCCC1 4790564 LTFLEOMUMPAZGO-UHFFFAOYSA-N 415.465 2.564 30 40 HFEB O=C(Cc1cccs1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 5240721 PKQDXLWKYOLEAN-MKRGEVTBSA-N 406.554 2.588 30 40 HFEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2)C1CCCCC1 9487939 KDXYRYJNXIPUTJ-UCPXIFCCSA-N 422.528 2.597 30 40 HFEB COc1ccc(C)cc1CN1CCN(C[C@H](O)COc2ccc(CC#N)cc2)CC1 22777199 YWUARWOHNBOINK-QFIPXVFZSA-N 409.530 2.627 30 40 HFEB CC(=O)NC1(/C(N)=N/OCC(=O)N[C@H]2CCCc3ccccc32)CCCCCC1 57996424 XGTYWLXZBLNFFW-IBGZPJMESA-N 400.523 2.698 30 40 HFEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OC 105601689 OXNMFNLKMCJNFD-MQRJGYPBSA-N 405.248 2.607 30 40 HFEB C=CCNC(=O)c1c(N)n(/N=C/c2cccc([N+](=O)[O-])c2)c2nc3ccccc3nc12 1876257 XHKUYWBYXFBPBT-WYMPLXKRSA-N 415.413 2.873 30 40 HFEB CCOC(=O)N[C@](O/N=C(\N)c1ccc(Cl)cc1)(C(=O)OCC)C(F)(F)F 4860573 RPQJRYYTNGOIEX-AWEZNQCLSA-N 411.764 2.545 30 40 HFEB C=CCn1c(O)c(C(=O)Nc2c(O)c3ccccc3[nH]c2=O)c(=O)c2ccccc21 5624825 IZORLYKFCIPJTI-UHFFFAOYSA-N 403.394 2.693 30 40 HFEB O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@@H]1c1cccc(F)c1)c1ccccc1 11913801 AUNMAQIOPFJFGF-FUHWJXTLSA-N 415.442 2.591 30 40 HFEB N#CC(C#N)=c1s/c(=C/c2cccc3cccnc23)c(=O)n1Cc1ccc(F)cc1 12984981 STDRVLNWJVJFOY-RGVLZGJSSA-N 412.449 2.672 30 40 HFEB O=C(C[C@@H]1NC(N/N=C/c2ccc(O)cc2)=NC1=O)Nc1ccc(Cl)cc1Cl 71280068 AVVURYSOJHVMAS-PZEXIZOFSA-N 420.256 2.506 30 40 HFEB O=C(O)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1 102515909 TZLPIXXBKXKOAM-GHNGSUTGSA-N 410.382 2.881 30 40 HFEB O=C1CS/C(=N\CNc2ccccc2[N+](=O)[O-])N1CNc1ccccc1[N+](=O)[O-] 102645643 JNWCBKVSFLXUKD-ZPHPHTNESA-N 416.419 2.873 30 40 HFEB CN(C)c1ccc(N2/C(=N/C(=O)CC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 5323076 KTACRQANPGRXGS-SKOAFDGASA-N 409.577 2.790 30 40 HFEB Cc1ncc(CO)c(/C=N\CCCCCC/N=C\c2c(CO)cnc(C)c2O)c1O 13704036 SNWKSXOYLZEWPI-CBSQCECLSA-N 414.506 2.588 30 40 HFEB C[C@]1(c2ccccc2C(F)(F)F)NC(=O)N(CC(=O)NC2(C#N)CCCCC2)C1=O 48341753 JXSXRSGAWJSECB-GOSISDBHSA-N 422.407 2.815 30 40 HFEB CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc(N2CCC(O)CC2)c(C#N)c1 79067077 PCLSYDIEJOXLBX-IBGZPJMESA-N 414.506 2.857 30 40 HFEB C=CCn1c(=N)c(S(=O)(=O)c2ccc(C)cc2)cc2c(=O)n3cc(C)ccc3nc21 100826454 JDMVBSGJKCJQDO-UHFFFAOYSA-N 420.494 2.764 30 40 HFEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 101316893 SKZOQSCKAPYVMB-OSAPSKFASA-N 412.842 2.980 30 40 HFEB CC(C)N1C(=O)/C(=N\NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc21 102238854 WBBKFXTXLHEJSQ-MNDPQUGUSA-N 422.850 2.686 30 40 HFEB C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)NCc1ccccc1 409330898 MLEORCBSMWRCGX-UHFFFAOYSA-N 421.526 2.803 30 40 HFEB Cc1c(NC(=S)N/N=C/c2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C 729719 LRROGKBZZQSTGH-UDWIEESQSA-N 410.459 2.713 30 40 HFEB C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CCN(c4ccccn4)CC3)C(=O)O[C@@H]1C2 4027393 RZVAWRGRSLEWCO-ZWALLPKMSA-N 411.546 2.731 30 40 HFEB biogenic Cc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 4312201 KNZCJCTUDSDJRY-JBCNATCCSA-N 424.472 2.888 30 40 HFEB C=C(C)Cn1c(=O)c2c(nc3n2CCCN3c2cc(Cl)ccc2OC)n(C)c1=O 5251996 SRWCYPKUDUMPOE-UHFFFAOYSA-N 415.881 2.677 30 40 HFEB CC(=O)c1ccc(OC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1 7071165 XCHHBWRLUZJQBM-UHFFFAOYSA-N 412.467 2.767 30 40 HFEB CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)cc1OC 20263056 XWYMJWNEDGRWEQ-IBGZPJMESA-N 414.458 2.827 30 40 HFEB Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccc(F)cc1 102495417 PYYAJGVSQXCFLV-ASBZNUFUSA-N 422.460 2.765 30 40 HFEB O=C(Cc1cccs1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 102621508 PKQDXLWKYOLEAN-WMEZAZGNSA-N 406.554 2.588 30 40 HFEB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](COc2cc(C#N)ccn2)C1 1775971775 USLWBHUBGLPSLP-HNNXBMFYSA-N 405.451 2.581 30 40 HFEB COc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCOCC2)cc1 2419702 UPQJWENECGCRIC-IBGZPJMESA-N 424.482 2.514 30 40 HFEB O=S(=O)(N[C@@H](Cc1ccccc1)/C(O)=N/C[C@H]1CCCO1)c1ccc(F)cc1 2938218 FADLZIDFHOKIHR-MJGOQNOKSA-N 406.479 2.851 30 40 HFEB N#CCn1c(CSc2nnc(NC[C@@H]3CCCO3)s2)nc2ccccc2c1=O 8356452 HNIZTTCSJYCSPZ-LBPRGKRZSA-N 414.516 2.655 30 40 HFEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cccc(I)c1)[C@H]1C=C[C@@H]2C12CC2 8443148 MCEBTRGRRDPGCD-BHPARCMQSA-N 418.234 2.822 30 40 HFEB CC(C)CNC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccccc2)n2nnnc2N1 15083099 LZCDOOMDKFKVIH-IBGZPJMESA-N 402.458 2.597 30 40 HFEB COc1ccccc1[C@@H](NC(=O)C(=O)Nc1ccc(C#N)c(Cl)c1)c1nccn1C 58157217 AKAWQBXBDZUSDL-GOSISDBHSA-N 423.860 2.798 30 40 HFEB CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Cl 409355905 FHRHCAHXWWWVFF-GFCCVEGCSA-N 415.833 2.968 30 40 HFEB CC1(C)CC(=O)C2=C(C1)NC(=O)[C@@]21C(C(=O)OC(C)(C)C)=C(N)Oc2ccccc21 4517109 GMYQQGWVUUWLOT-HSZRJFAPSA-N 410.470 2.602 30 40 HFEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(Cl)cc2)c(S(=O)(=O)N2CCOCC2)c1 9056335 JFSCKTQFSHNZOK-XDHOZWIPSA-N 424.866 2.715 30 40 HFEB COc1cc(CNC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)ccc1OC(F)F 10441562 GTZRKXINXIZQJO-UHFFFAOYSA-N 405.401 2.722 30 40 HFEB COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc(Br)c1O 100199335 GLYSNSDSEJUSBR-BTXJMSSBSA-N 417.259 2.550 30 40 HFEB CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC#N)cc2)cc1 226086697 BKKCAPFQFTZNSM-OAHLLOKOSA-N 401.488 2.847 30 40 HFEB COC(=O)c1cccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c1 408741270 LBUFPQVGWGMLQJ-SBUZPKSBSA-N 415.858 2.893 30 40 HFEB C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cc(C)cc(C)c3)cc2)C1 4559318 LMMJHXZQYLMBSF-GOSISDBHSA-N 421.497 2.976 30 40 HFEB C=C(Cl)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 18263571 WWGIKUWPNJXHMB-UHFFFAOYSA-N 415.895 2.544 30 40 HFEB C=CCn1cc2c3c(cccc31)[C@H](CC(C)C)N[C@H](C(=O)NCCN1CCOCC1)C2 49171830 HOTOJZPGHJFMGF-VXKWHMMOSA-N 424.589 2.877 30 40 HFEB biogenic,in-vitro CCc1ccc(C(=O)C2=C(CC(=O)O)C(=O)N(C[C@H]3CCCO3)[C@H]2SC)cc1 62716366 BSBZSYOKHBTJCH-VFNWGFHPSA-N 403.500 2.913 30 40 HFEB C/C=C/C1=CC2=C(CO1)C(=O)[C@](C)(OC(=O)c1c(C)cc(O)cc1OC)[C@H](O)C2 96111521 KFFKMHLZUAKCOH-KXJNKWKMSA-N 400.427 2.745 30 40 HFEB biogenic,in-vitro C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@@H]1c1ccc(Cl)cc1 102002713 RHCVTIHJJSNXEJ-WIRSXHRWSA-N 406.862 2.838 30 40 HFEB COc1cccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCN(C)C)c1OC 102522612 QCPNGAXTDPRDME-SELCWUDQSA-N 414.458 2.589 30 40 HFEB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC#N)cc2)c(C)c1 226054366 WMHLBUJOSFBKBN-UHFFFAOYSA-N 401.488 2.767 30 40 HFEB [O]C1=C(NC(=O)[C@@H](S)Cc2ccccc2)CCS[C@H]2CCC[C@@H](C(=O)O)N12 1560405377 SEWFDORUTOZWMQ-JYJNAYRXSA-N 407.537 2.645 30 40 HFEB C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(OCC)cc2)C1 6963018 KPBIKOZMLPFQCM-INIZCTEOSA-N 407.470 2.993 30 40 HFEB C=CCOc1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1 30940612 LAYMMCHVKQVHQF-LJQANCHMSA-N 402.472 2.726 30 40 HFEB C/C=C/C1=CC2=C(CO1)C(=O)[C@](C)(O)[C@@H](OC(=O)c1c(C)cc(OC)cc1O)C2 31168754 VNQRSFQBEKLVHZ-TYNOOCNWSA-N 400.427 2.745 30 40 HFEB biogenic,in-vitro C#CCN(C[C@@H]1CCCO1)C(=O)N[C@H](C)c1cc(F)ccc1N1CCC(O)CC1 72271378 SYAFQYFRIRNGIV-APWZRJJASA-N 403.498 2.672 30 40 HFEB C=CCOc1ccc(NC(=O)CN(c2ccc(OC)cc2OC)S(C)(=O)=O)cc1 408604619 HJHJWMIGFNMFOQ-UHFFFAOYSA-N 420.487 2.673 30 40 HFEB CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)c(OC)c1 2257650 RBDOMTGBRWCUFJ-MRXNPFEDSA-N 403.431 2.567 30 40 HFEB CCCCc1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 5271418 CWTJIFQNPVKFBE-RNEKCMENSA-N 422.572 2.810 30 40 HFEB N#CC1(NC(=O)COC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)CCCCC1 5970836 VDLKEGABRIYNGV-UHFFFAOYSA-N 412.490 2.816 30 40 HFEB COC(=O)C1=C(O)c2ccc(Oc3ccc4c(c3)C(=O)C(C(=O)OC)=C4O)cc2C1=O 16189668 RBMKZPKHBYRSIE-UHFFFAOYSA-N 422.345 2.756 30 40 HFEB COC(=O)c1cc(C#N)c(=O)n(CC(=O)c2cc(C)n(-c3nc(C)cs3)c2C)c1 31806007 TZFPUHWAZPDARV-UHFFFAOYSA-N 410.455 2.562 30 40 HFEB CC/C(NCCc1ccc(OC)c(OC)c1)=C1\C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O 100158112 RCAMWLJSPXKAOG-YKRMCXMESA-N 417.502 2.857 30 40 HFEB biogenic CCOC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc(OC)c(C)c1 224647891 UQHXWEZGQXRVIH-UHFFFAOYSA-N 402.472 2.828 30 40 HFEB C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1nncs1 4816338 PLADPQBGLOMVPY-UHFFFAOYSA-N 402.505 2.646 30 40 HFEB N#CCSC1=Nc2ccccc2C2=N[C@H](CCC(=O)NCc3ccccc3)C(=O)N12 6918733 ZGHHVPAQNVADAJ-GOSISDBHSA-N 417.494 2.998 30 40 HFEB C=CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3c(C)cccc3C)cc2C1=O 8302632 IVQFRNRQLOACLE-UHFFFAOYSA-N 405.454 2.796 30 40 HFEB O=C(Cc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F 8994694 IIMHMXXKBCBRDS-HEBPFEOISA-N 422.478 2.809 30 40 HFEB C=CCNC(=O)NC(=O)CSc1nnc(COc2ccccc2Cl)n1C1CC1 9690064 SEWQDUVHBYVTTC-UHFFFAOYSA-N 421.910 2.949 30 40 HFEB N#Cc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)oc1N1CCCCCC1 12421136 RQSKDEYVJMPJSB-UHFFFAOYSA-N 416.503 2.615 30 40 HFEB COc1cccc([C@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)c1 13733912 HQEUYBLHMMSIAM-FQEVSTJZSA-N 424.501 2.632 30 40 HFEB CCN1CCN(Cc2c(O)ccc3c2O/C(=C\c2ccc(C(=O)OC)cc2)C3=O)CC1 22575538 DNWOSIBIBJRVMY-STZFKDTASA-N 422.481 2.933 30 40 HFEB C=CCN1C(=O)c2ccc(C(=O)Nc3ccc(C(=O)c4nccn4C)cc3)cc2C1=O 32721724 QIIVCFMRAUVYIW-UHFFFAOYSA-N 414.421 2.685 30 40 HFEB Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)OCc1cn2ccccc2c1C#N 32899120 HVIKEWYQTQIGIH-UHFFFAOYSA-N 409.467 2.917 30 40 HFEB Cc1cccc(N2N=C(C(=O)/C=C3\NCCc4cc5c(cc43)OCO5)CCC2=O)c1 100943028 AGCVSUPLHVKWOC-UNOMPAQXSA-N 403.438 2.962 30 40 HFEB COC(=O)COc1ccc2ccccc2c1C=Nn1c(O)nc2ccccc2c1=O 409351676 YDWGXMZMIINHPE-UHFFFAOYSA-N 403.394 2.689 30 40 HFEB CN1CCN(CC#CCOC2CCN(C(=O)c3cc4ccccc4s3)CC2)CC1 1888863822 ZKHKPEOUVCVMGR-UHFFFAOYSA-N 411.571 2.773 30 40 HFEB COC(=O)CSc1nc2n(n1)[C@@H](c1cc(F)cc(F)c1)C1=C(CCCC1=O)N2 4488268 CWZCRTWDOWOZRT-INIZCTEOSA-N 406.414 2.843 30 40 HFEB CCc1ccc(N2C(=O)[C@@H](/C=N/Cc3ccc(C(=O)O)cc3)C(=O)NC2=S)cc1 4739279 QDMFNNWKGQDLHL-QQZPLFJDSA-N 409.467 2.582 30 40 HFEB Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(C(F)(F)F)cc1)C1=C(CCCC1=O)N2 5887639 PGCPDPYONDNFHG-AWEZNQCLSA-N 405.376 2.667 30 40 HFEB CC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)(c1nc(N=[N+]=[N-])nc(N=[N+]=[N-])n1)[N+](=O)[O-] 13940803 OCLZZRGKDFNYRP-UHFFFAOYSA-N 422.362 2.911 30 40 HFEB COC(=O)c1cc(C#N)c(=O)n(CC(=O)c2cc(C)n(-c3ccccc3F)c2C)c1 25963506 NAXGCGHIHKUELL-UHFFFAOYSA-N 407.401 2.936 30 40 HFEB CC(C)[C@](C)(C#N)NC(=O)CN1CCN(C(=O)c2ccccc2C(F)(F)F)CC1 32825528 KGMPQOBPGCREFU-IBGZPJMESA-N 410.440 2.518 30 40 HFEB O=C1C(=O)N(CCCn2ccnc2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccco1 102531882 MWWSUUYJHHWIIS-SELCWUDQSA-N 422.397 2.896 30 40 HFEB C#CCOc1ccc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OCC 408563388 AIIBSRQUIBKIJO-JFJYTDJESA-N 421.453 2.619 30 40 HFEB CCOC(=O)C(=O)/C(=C\N(C)C)c1onc(-c2c(F)cccc2Cl)c1C(=O)OC 8670314 QDHWUSVTPZHUDS-MDZDMXLPSA-N 424.812 2.955 30 40 HFEB C[C@@H](C(=O)NC1(C#N)CCCCC1)N1CCC(NC(=O)c2ccc(F)cc2)CC1 23147528 ZROGOBQDXBOBMS-INIZCTEOSA-N 400.498 2.751 30 40 HFEB C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@@H](O)/C(C)=C/[C@@H](OC(=O)/C(C)=C\C)[C@@H]12 104125727 LVPCBECJXWCROK-AMFMGMPCSA-N 404.459 2.551 30 40 HFEB CN(C)c1ccc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1Br 222369581 IVBZAGPXOHXALC-ZMPQMVBXSA-N 414.303 2.902 30 40 HFEB C=CCN(c1ccc(C(=O)Nc2cc(C(=O)OC)ccc2C)cc1)S(C)(=O)=O 409410984 BUSPOQHTESRJPK-UHFFFAOYSA-N 402.472 2.986 30 40 HFEB C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cc(C)ccc3C)cc2)C1 4559333 WKSDFTCKNNDBSR-GOSISDBHSA-N 421.497 2.976 30 40 HFEB O=C(Cc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1 5245179 DELVCKXWRIXGFZ-XZHYIPMRSA-N 404.488 2.670 30 40 HFEB C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccccc2C#N)cc1)c1ccccn1 9353445 ATPMWMKSMCBTIE-INIZCTEOSA-N 420.494 2.923 30 40 HFEB CC(=O)/N=C1\NC(=O)/C(=C/c2ccccc2OS(=O)(=O)c2ccc(C)cc2)S1 13372425 SDSOIBIQZYBFBI-BOPFTXTBSA-N 416.480 2.869 30 40 HFEB CC(C)(C)C(=O)/C=C1\SCC(=O)N1CC(=O)Nc1cccc(N2CCCC2=O)c1 26777332 NQBXJQRYONSAJC-JAIQZWGSSA-N 415.515 2.784 30 40 HFEB CC(C)(C)OC(=O)NCCOCCOCCNC(=O)OCC1[C@H]2CCC#CCC[C@H]12 230497048 XPXWWKJBIIPHLJ-ROUUACIJSA-N 424.538 2.710 30 40 HFEB Cc1cc(I)ccc1NC(=O)Cn1c(C)cc(C)c(C#N)c1=O 409412239 AIULUUJFGQOSCR-UHFFFAOYSA-N 421.238 2.889 30 40 HFEB COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2OC)CC1 2356292 AGTGZPDOHQDWAN-INIZCTEOSA-N 417.469 2.745 30 40 HFEB COc1ccc(/C=C2/Oc3cc(OCC(=O)NCCCC(=O)O)ccc3C2=O)cc1 4090936 AMDIEDAVJFDOET-YBFXNURJSA-N 411.410 2.671 30 40 HFEB biogenic C[C@@H](OC(=O)[C@@H]1CC(=O)N(CCc2ccccc2)C1)C(=O)Nc1ccc(C#N)cc1 6150425 ZIJRFOHMYNPKMK-VQIMIIECSA-N 405.454 2.520 30 40 HFEB C=C(C)CN(CC)C(=O)/C(=C\c1cc2c(cc1[N+](=O)[O-])OCO2)n1ccccc1=O 9057189 IVLYMBNZXZBULR-RQZCQDPDSA-N 411.414 2.908 30 40 HFEB C=CCn1c(=O)c2ccccc2n(Cc2nc(-c3ccccc3OCC)no2)c1=O 38652732 ZPJYNNASQIJXAJ-UHFFFAOYSA-N 404.426 2.846 30 40 HFEB CNS(=O)(=O)c1cc(/C(O)=N/S(=O)(=O)c2ccc(Cl)cc2)cc(C)c1C 40129661 DPVMCIRFSIZPGW-UHFFFAOYSA-N 416.908 2.558 30 40 HFEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](c1nc(-c2ccncc2)no1)C(C)C 58356640 RPVYXXILSBTVJT-LJQANCHMSA-N 420.473 2.755 30 40 HFEB O=C(C[C@H]1NC(N/N=C/c2ccc(F)cc2)=NC1=O)Nc1ccc(Cl)cc1Cl 71279723 ZARTUOKXFSUTKO-XUMUCCENSA-N 422.247 2.939 30 40 HFEB CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 100936938 JTPUPLUTVNQJAJ-RFJJIOGSSA-N 422.450 2.843 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)cc1F 102745963 MYNBRHCXFZGGBJ-SELCWUDQSA-N 402.422 2.801 30 40 HFEB COc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OCC(N)=O 409167820 NQZBUAQNJKFYGX-GIJQJNRQSA-N 423.450 2.667 30 40 HFEB CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)C=O)O1 605693294 KEMXOZSBCMOIEF-LECWWXJVSA-N 414.498 2.533 30 40 HFEB COC(=O)/C=C1\S/C(=N\S(=O)(=O)c2ccccc2)N(c2ccccc2)C1=O 16737579 XJTJYBPYQPVUAR-MOQVJWAZSA-N 402.453 2.568 30 40 HFEB C[C@H](NC(=O)CN(C1CC1)S(=O)(=O)c1ccc(C#N)cc1)[C@H]1C[C@@H]2CC[C@@H]1C2 102786993 PQCZBUHPKLUUPU-CNVJLJKISA-N 401.532 2.652 30 40 HFEB O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccccc2)/C1=C(\O)c1ccc(F)cc1 102876576 GCNMYUKMRWPNLG-YDJIHCHBSA-N 410.445 2.580 30 40 HFEB CN(C)c1ncc(CN2CCC[C@H]2c2cccc(Nc3ncc(C#N)s3)n2)cn1 585294065 NKADZWNVUSWKPU-KRWDZBQOSA-N 406.519 3.346 30 40 HFEB COc1ccccc1OCCOc1c(Cl)cc(/C=N/NC(N)=S)cc1OC 4207688 WNYZKGKOFBLQIB-SRZZPIQSSA-N 409.895 2.982 30 40 HFEB COc1ccc(CN2/C(=N/C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 6755062 PKGBRBMYIGYRSH-MYLWSRITSA-N 416.524 2.606 30 40 HFEB Cc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN2CCOCC2)o1 6813309 XXMJVFHFAAFRBS-GHNGSUTGSA-N 416.499 2.794 30 40 HFEB N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc4c(s3)CCC4)CC2)cc1 8184601 VFNRWQMLDXWAJW-UHFFFAOYSA-N 416.528 2.543 30 40 HFEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(I)cc1)[C@H]1C=C[C@@H]2C12CC2 8663692 NJDZIZYSGJRXKN-BHPARCMQSA-N 418.234 2.822 30 40 HFEB COc1ccc(C(=O)N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)cc1OC 8844477 ZFGFQXYUZMAARF-UHFFFAOYSA-N 408.414 2.786 30 40 HFEB C[C@@H]1Cc2cc(C(=O)OCCOc3ccc(C#N)cc3)ccc2N1S(C)(=O)=O 10839115 ZSCONDWWPJGMLG-CQSZACIVSA-N 400.456 2.505 30 40 HFEB CCOC(=O)c1c(NC(=O)C[C@H]2S/C(=N\C)N(C)C2=O)sc2c1CCCC2 12413855 HPKFDKVYYXYMAE-AKDSAVJFSA-N 409.533 2.692 30 40 HFEB COc1ccc(NC(=O)Cn2c(-c3ccc(C)cc3)ncc(C#N)c2=O)cc1OC 49006166 YCSOUIXDOAJSQP-UHFFFAOYSA-N 404.426 2.746 30 40 HFEB CCCCCCCC(=O)O[C@@H]1[C@H]2[C@@H](CC1(C)C)C(=O)[C@]13O[C@H]1C(=O)[C@]1(CO1)[C@]23C 85954141 WEFMOIXWHANDPP-LPZKKUBBSA-N 404.503 2.999 30 40 HFEB CN(Cc1ccccc1F)C(=O)CN1CCN(c2oc(-c3ccco3)nc2C#N)CC1 95948502 HQQGDIAQBQLOKZ-UHFFFAOYSA-N 423.448 2.726 30 40 HFEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@H]1c1ccc(OC)c(OC)c1 102880433 CIOYXXXBAWIGHD-SELCWUDQSA-N 401.415 2.755 30 40 HFEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2C(=O)N1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O 222284106 ROTCRKQINHPNEV-VWQRBOCQSA-N 420.219 2.594 30 40 HFEB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(C#N)c2)CC1 222620563 GUSKUMWSOFBSBO-UHFFFAOYSA-N 417.462 2.745 30 40 HFEB C[C@@H]1c2nc(C(=O)NCc3cccs3)cn2CCN1C(=O)c1cccc(C#N)c1 585096565 TXJCYAOYLFTUSR-CQSZACIVSA-N 405.483 2.963 30 40 HFEB N#Cc1ccc(N2C[C@@H]3CN(C(=O)Cc4ccccc4Br)C[C@H]3C2)nc1 1888881905 LMFBJARGOZSEOO-IAGOWNOFSA-N 411.303 2.853 30 40 HFEB C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc(C(C)(C)C)cc2)c1 16557706 HRWJUASBHDHDEH-UHFFFAOYSA-N 413.495 2.935 30 40 HFEB Cc1cc2nc(N=C3NCN(Cc4ccc5c(c4)OCO5)CN3)nc(C)c2cc1C 19320335 YSXPOZNBMPGFEK-UHFFFAOYSA-N 404.474 2.881 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccn2)cc1C 102719016 RKNGYYXHGCESDC-YDJIHCHBSA-N 409.486 2.772 30 40 HFEB CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C\c1ccc(OC(F)F)c(OCC)c1)N2 105628208 BPLUIGUTEYSJIK-FMIVXFBMSA-N 421.400 2.606 30 40 HFEB C=CCOc1ccc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC 408565299 JLFHIBPJUGTFJG-GJULWVSJSA-N 409.442 2.782 30 40 HFEB CCNC(=S)N/N=C\c1cc(I)c(OCC)c(OC)c1 409372348 KGTZICZZDNXWKN-PXNMLYILSA-N 407.277 2.516 30 40 HFEB COc1ccc(-c2noc(CN/C=C3\C(=O)Oc4ccccc4C3=O)n2)cc1OC 1547200830 JMYKGVHTYREQQO-UVTDQMKNSA-N 407.382 2.529 30 40 HFEB C=CCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(OC)c(Cl)c2)n(C)c1=O 4945149 RBOICCMOEPECRB-GFCCVEGCSA-N 415.881 2.533 30 40 HFEB Cc1cc(N2CCC[C@@H](C(=O)N3CCOCC3)C2)n2c(nc3ccccc32)c1C#N 12544579 PFGMXBQQPXJJDX-QGZVFWFLSA-N 403.486 2.743 30 40 HFEB CC(C)=C1SC(=O)N/C1=N/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S1 16779026 QIPAHQDMDMRAPE-GFCCVEGCSA-N 417.516 2.975 30 40 HFEB C#CCOc1ccc(Br)cc1/C=N/N1C(=O)[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C1=O 169690791 JYVQOJIERXJOCT-FIJHDYLDSA-N 413.271 2.992 30 40 HFEB CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@]3(C)[C@]2(C(=O)O)O1 4026375 LIMGICFXHVUYQP-YMAHXTNASA-N 420.477 2.942 30 40 HFEB COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)N(C)C1(C#N)CCCCC1 7017930 IFEMJHJPGVYFHO-UHFFFAOYSA-N 406.914 2.904 30 40 HFEB CN(C)c1ccc(N2/C(=N/C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 17722342 DRZIYKYPTXVRQW-HTSCIXTASA-N 415.540 2.668 30 40 HFEB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)cc1 23652479 QOFXMAQDEVPWTP-UHFFFAOYSA-N 413.499 2.996 30 40 HFEB CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(CC)CC)cc1C 32508542 YNRVPTHKAPPUFZ-UOOAFGRTSA-N 409.577 2.853 30 40 HFEB CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1OC 32634480 KPAOSJNCWUQYED-IYVCPAFWSA-N 402.925 2.750 30 40 HFEB COCc1cc(C)nc(N/N=C/c2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c1C#N 409007880 RCOBCWLMRJZVBC-YDZHTSKRSA-N 423.477 2.514 30 40 HFEB CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F 5243565 YILWHVGTMXIZBP-SDKJVGCKSA-N 406.451 2.963 30 40 HFEB COc1cc(C#N)ccc1OC(=O)[C@@H](CCSC)N1C(=O)c2ccccc2C1=O 7058497 VBMWVTLOVLIPSX-MRXNPFEDSA-N 410.451 2.890 30 40 HFEB C=CCN(Cc1ccc(Cl)s1)C(=O)CCNS(=O)(=O)c1c(C)noc1C 8244125 JPAGSRBOVRAODN-UHFFFAOYSA-N 417.940 2.890 30 40 HFEB CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCCN(C)C)o3)cc2)CC1 12421241 RHQBTTTVPHZNCW-UHFFFAOYSA-N 417.535 2.607 30 40 HFEB Cc1nn(CC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)c(=O)c(C#N)c1C 31756523 XRTZQWWDGQMDPN-UHFFFAOYSA-N 404.474 2.854 30 40 HFEB COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)N2NN=NC2=N1 35147384 IXRCWNASHAWKAD-MRXNPFEDSA-N 406.358 2.503 30 40 HFEB CC(C)[C@@](C)(C#N)NC(=O)CN1C(=O)N[C@@](C)(c2cccc(C(F)(F)F)c2)C1=O 42178589 SUDHWXWGBHEYQJ-MSOLQXFVSA-N 410.396 2.527 30 40 HFEB COc1cc(Br)c(O)c(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c1 408592636 ZWNRRHHFARRXOT-DNVYNRBFSA-N 405.248 2.694 30 40 HFEB Cc1ccc(-n2nc(CCCNC(=O)N[C@H]3C[C@@H](OC(C)C)C3)c(C#N)c2N)cc1 1564899664 VAQKOIMXQKRMCM-MAEOIBBWSA-N 410.522 2.822 30 40 HFEB Cc1cc(C)n(/N=C/c2ccc(/C=N/n3c(C)cc(C)c(C#N)c3=O)cc2)c(=O)c1C#N 1601455 CCSHEAOKQNEFRY-OCHFTUDZSA-N 424.464 2.751 30 40 HFEB COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1Cn1ccc([N+](=O)[O-])n1 2792296 YBQQYSZMXBCPGG-UFWORHAWSA-N 423.405 2.981 30 40 HFEB CCOC(=O)C1CCN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@H]4C[C@H]23)CC1 4086446 FYSKYOJRRBPEMJ-PLFDUVPRSA-N 405.535 2.789 30 40 HFEB N#CC1(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)CCCCC1 5972193 SHPQUEAHVVDRJF-UHFFFAOYSA-N 400.435 2.694 30 40 HFEB N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl 6659695 SIAWFUYXQJVGAG-ONYLCFQQSA-N 404.300 2.508 30 40 HFEB C=CCn1c(=O)c(C(=O)NCc2ccccc2OC)c(O)c2cc(OC)c(OC)cc21 9010428 IQKPPBHSXTYAHT-UHFFFAOYSA-N 424.453 2.849 30 40 HFEB C=CCN1C(=O)NC(=O)/C(=C/c2ccc(Oc3nc(Cl)ncc3F)cc2)C1=O 9310431 UDRDMLHTLQXMAP-WQLSENKSSA-N 402.769 2.709 30 40 HFEB CC1(C)Cc2c(C#N)c(OCCN3CCCCC3)nc(N3CCOCC3)c2CO1 71281154 GEGFBZTZVVVNEQ-UHFFFAOYSA-N 400.523 2.506 30 40 HFEB N#Cc1ccc(COCC2CCN(C(=O)Cn3cnc4ccccc4c3=O)CC2)cc1 77099684 ZUXHYUXQDVXHFU-UHFFFAOYSA-N 416.481 2.724 30 40 HFEB C=CCn1c(COc2ccccc2F)nnc1S[C@@H](C)C(=O)NC(=O)NCC 3410197 DQYAXMOVBRSUFA-LBPRGKRZSA-N 407.471 2.509 30 40 HFEB CCN(CC)S(=O)(=O)c1ccc(C)c(NS(=O)(=O)c2cccc(C#N)c2)c1 5883178 PVBOIQZGMFELIS-UHFFFAOYSA-N 407.517 2.698 30 40 HFEB Cc1csc([C@@H](C#N)C(=O)COC(=O)[C@@H](C)NC(=O)c2ccccc2Cl)n1 6606090 SIRQHOSVVSJMOJ-YPMHNXCESA-N 405.863 2.643 30 40 HFEB N#Cc1ccc(CN2CCN(C(=O)CCNC(=O)c3ccc(Cl)cc3)CC2)cc1 12746154 IVVMIYGCQMVNOV-UHFFFAOYSA-N 410.905 2.676 30 40 HFEB C#CC(CC)(CC)NC(=O)CSc1nnc(N2CCCCC2)n1C[C@H]1CCCO1 12900494 GIXVDIAQSZCJRU-QGZVFWFLSA-N 419.595 2.848 30 40 HFEB NC1=N[C@@H](c2coc3ccc(F)cc3c2=O)N/C(=N\c2ccc(F)c(Cl)c2)N1 19330214 QPMBIMVGJZSIOQ-MRXNPFEDSA-N 403.776 2.918 30 40 HFEB C(CO[C@H]1C[C@@H]2C[C@H]1[C@H]1C[C@H]3O[C@@H]3[C@H]21)OCCO[C@@H]1C[C@@H]2C[C@@H]1[C@H]1C[C@H]3O[C@@H]3[C@H]21 100469044 ZROAIKXZQNYQCC-GXLURCMSSA-N 402.531 2.660 30 40 HFEB C=CC[C@]1(Cl)C(=O)C(Cl)=C(NC[C@H](O)COc2ccccc2)C1(OC)OC 100747260 YLFIDKCPLBXNJA-UGSOOPFHSA-N 416.301 2.592 30 40 HFEB biogenic O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccccc2F)/C1=C(\O)c1ccccc1 102857556 MXEGMVJUHLDNOE-MRJHHRETSA-N 424.472 2.970 30 40 HFEB COc1ccc(/C=C\c2c(C(=O)O)nn(-c3ccc(OC)cc3)c(=O)c2C#N)cc1 409204323 FIWFOKDUDZCIKN-XGICHPGQSA-N 403.394 2.990 30 40 HFEB N#Cc1ccc(NC(=O)COC(=O)c2ccc(I)cc2)cc1 2637322 IONQYGUMARHYCD-UHFFFAOYSA-N 406.179 2.958 30 40 HFEB O=C(OCC#CCSc1nnc(-c2ccco2)o1)C1=C[C@H]2C=CC=C[C@H]2OC1=O 4501888 PCBHEELMLQKYOU-UKRRQHHQSA-N 410.407 2.562 30 40 HFEB CC(C)Cn1cnc2c1c(=O)n(Cc1ccccc1C#N)c(=O)n2Cc1ccccc1 5267144 ARCPKIJANBLKBU-UHFFFAOYSA-N 413.481 2.984 30 40 HFEB CCOc1ccc(OCC)c(NC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)c1 24905803 ZUWBAIOMHBBDNI-UHFFFAOYSA-N 417.487 2.615 30 40 HFEB CCOC(=O)[C@]1(C#N)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc2c(c1)OCO2 218164619 KBOSWTUQJDJAMR-ZJOUEHCJSA-N 413.451 2.737 30 40 HFEB COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@@H]3C2=O)cc(Br)c1OC 222287655 WVPXDLOYWIDJSQ-KCKSNIGUSA-N 419.275 2.997 30 40 HFEB COc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2ccc(C(=O)O)cc2)C(=O)N1C 4957293 OHLIJWCODYIMHI-HZSHHLKBSA-N 413.455 2.984 30 40 HFEB COc1ccccc1CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 5204898 ULINVURBAZNVTN-MGVNEBLISA-N 416.524 2.539 30 40 HFEB Cc1cc(C)c(C#N)c(SCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)n1 5642061 VPQUUUMDRRHIGB-QGZVFWFLSA-N 415.540 2.883 30 40 HFEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccco1)c1cc2ccccc2o1 8827812 BPSPEQDKIYCDKZ-FQEVSTJZSA-N 422.437 2.936 30 40 HFEB COc1ccccc1[C@@H]1C(C(=O)c2cnc(C)nc2C)=C(O)C(=O)N1CCCN(C)C 13687912 KCVDGACMZZHYSG-HXUWFJFHSA-N 424.501 2.632 30 40 HFEB NC1=N[C@H](c2coc3ccc(F)cc3c2=O)N/C(=N\c2ccc(F)c(Cl)c2)N1 19330217 QPMBIMVGJZSIOQ-INIZCTEOSA-N 403.776 2.918 30 40 HFEB CCCOc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)cc1 22387453 WSSYNNDDECJJIC-UHFFFAOYSA-N 401.488 2.946 30 40 HFEB CC1=C[C@@H]2/C=C(\C)CC[C@H](O)[C@H](O)/C=C/C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@H]3[C@@H]1C 100060473 GCIKKGSNXSCKCP-BDJUWMGESA-N 401.547 2.933 30 40 HFEB biogenic,in-vitro CCOc1cc([C@@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CCC3)ccc1O 100640883 RIPKCRCOOXDTTG-OAQYLSRUSA-N 412.486 2.618 30 40 HFEB COc1ccc(CN2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 101318340 PKGBRBMYIGYRSH-JDGZLABWSA-N 416.524 2.606 30 40 HFEB C=CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc(OC)c(C)c2)cc1 224660061 IQBRTWHPSAJEDF-UHFFFAOYSA-N 405.472 2.937 30 40 HFEB CCOc1cc(/C=N/NC(N)=S)ccc1OCC(=O)Nc1ccc(C)c(C)c1 694328 FDOXHSGSYJGBSG-SSDVNMTOSA-N 400.504 2.887 30 40 HFEB CCCCCn1/c(=N/C(=O)c2ccncc2)c(C#N)cc2c(=O)n3ccccc3nc21 13030566 IPFKUTYLTLTSCZ-NHFJDJAPSA-N 412.453 2.847 30 40 HFEB CCOC(=O)/C(=C/N(C)C)C(=O)c1cc(I)c(F)cc1F 35951325 ASTNXCCOMRJHFX-VQHVLOKHSA-N 409.170 2.761 30 40 HFEB N#Cc1cn(C2CC2)c(=O)n(Cc2csc(COc3ccc(Cl)cc3)n2)c1=O 40127914 WVSVSOCYQJCFRM-UHFFFAOYSA-N 414.874 2.954 30 40 HFEB CCOC(=O)c1cccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)c1 408761515 FMHCZTIRZDYPGA-QQZPLFJDSA-N 409.467 2.938 30 40 HFEB COC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(OC)c(OC)c1OC)C2=O 2156347 VYLOGTLEYUBRSC-MFOYZWKCSA-N 400.383 2.880 30 40 HFEB biogenic C=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1ccccc1OC 3432515 OGFQIGNSPIJACS-UHFFFAOYSA-N 423.498 2.969 30 40 HFEB N#Cc1ccc(OCC(=O)Nc2c(C(=O)N3CCOCC3)oc3ccccc23)cc1 5335973 HOFNJAOSRJLWBI-UHFFFAOYSA-N 405.410 2.794 30 40 HFEB CCOc1ccc(N2C(=O)N(Cc3cccc(C#N)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 6817592 RHWCIORNCJZQQS-UXHICEINSA-N 411.483 2.565 30 40 HFEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccc(O)cc2)cc1 16741393 PRWCRZPNQPZKSA-HXUWFJFHSA-N 409.438 2.918 30 40 HFEB Cc1cc(CN2CCN(C/C(O)=N/c3cc(Cl)ccc3-n3cncn3)CC2)no1 22785822 KSXVFIBSEAQDAH-UHFFFAOYSA-N 415.885 2.623 30 40 HFEB Cc1noc(C)c1CSCC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1 8825951 ZITBPHATFXQIMZ-UHFFFAOYSA-N 422.532 2.634 30 40 HFEB Cc1c(C#N)c(NC(=O)CN2Cc3ccccc3C[C@@H]2C(N)=O)n(C2CCCC2)c1C 32879149 QBTKPYFYCVWVPJ-OAQYLSRUSA-N 419.529 2.942 30 40 HFEB C=CCN1CCN(c2ncc(-c3cc(OC)nc(OC)n3)c(-c3ccco3)n2)CC1 72396888 UWPJSZSYUXEPFS-UHFFFAOYSA-N 408.462 2.519 30 40 HFEB C=CCn1/c(=N/C(=O)c2cccc(S(C)(=O)=O)c2)sc2cc([N+](=O)[O-])ccc21 101041913 PHLMSLKVSJRGHV-HNENSFHCSA-N 417.468 2.942 30 40 HFEB O=C1C(=O)N(CCO)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc(Cl)cc1 102802352 GINXJJRHXCSXOY-UYTDBDHRSA-N 402.790 2.662 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCO)[C@H]2c2ccc(N(C)C)cc2)cc1 102802412 MCYLYRJTOOPPAW-NHFXJNLRSA-N 410.470 2.565 30 40 HFEB C=CCSc1nnc(NC(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)s1 224290504 POXUHESXIZCTKK-UHFFFAOYSA-N 412.562 2.838 30 40 HFEB COc1cc(OC)c(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc1Br 408718794 KCSZXHRPCUOPRF-IAXPNRCRSA-N 419.275 2.997 30 40 HFEB CCOC(=O)[C@H](C)Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl 409408283 XHEBKOXHBVIGPT-TUEPYVCHSA-N 416.861 2.811 30 40 HFEB C=CCOc1ccc(/C=c2\sc3nc(-c4ccc(OC)c(OC)c4)nn3c2=O)cc1 2381260 HBZCBOJZQGUHST-UNOMPAQXSA-N 421.478 2.948 30 40 HFEB COc1ccc(OC)c(/C=N\Nc2nncn2/N=C\c2cc(OC)ccc2OC)c1 5526718 MXCKVPPHFRFSAM-JCGHQQRISA-N 410.434 2.641 30 40 HFEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)CCS(=O)(=O)c1ccccc1 7735619 HJGBOADCGLHWGB-UHFFFAOYSA-N 406.847 2.557 30 40 HFEB NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1CCCN1CCCC1=O 9481596 LNGFKRQVKWJORK-UHFFFAOYSA-N 416.934 2.988 30 40 HFEB CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](C)C2)[C@@]12C(=O)N(CC(C)C)c1ccccc12 10339243 SWMMGQJPSYQXAV-JBEBIEQOSA-N 424.497 2.944 30 40 HFEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc([N+](=O)[O-])cc1Cl 12928245 CIQIJGBNKXVDAO-UHFFFAOYSA-N 422.850 2.971 30 40 HFEB COc1cccc([C@@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)c1 13733915 HQEUYBLHMMSIAM-HXUWFJFHSA-N 424.501 2.632 30 40 HFEB N#CCc1ccc(OC[C@@H](O)Cn2cnc3ccc(Br)cc3c2=O)cc1 14187054 JKFAQYTXBCMDET-HNNXBMFYSA-N 414.259 2.665 30 40 HFEB COc1ccccc1C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 15899759 NVTHOMIZTHPVSE-LPYRORPOSA-N 402.497 2.610 30 40 HFEB C=CCn1c(N2CCN(C(=O)C(C)C)CC2)nc2sc3c(c2c1=O)CCCC3 20736171 XAFKEOZVEYWVQM-UHFFFAOYSA-N 400.548 2.827 30 40 HFEB N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2ncc(-c3ccccc3)o2)CC1 23992578 PRRFSIVJRXWWAM-UHFFFAOYSA-N 408.483 2.720 30 40 HFEB N#Cc1ccc(OCC(=O)N2N=C(c3ccc(F)cc3)C[C@]2(O)C(F)(F)F)cc1 408563615 QEERNENPYMPFKF-SFHVURJKSA-N 407.323 2.964 30 40 HFEB COc1ccc(C#N)cc1CN1CCC(OC)(c2nc(-c3cnccn3)no2)CC1 583615915 OQRPKRIBXWFZLG-UHFFFAOYSA-N 406.446 2.545 30 40 HFEB CCc1ccc(NC(=O)c2ccc(/N=C3/N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)cc1 2959099 BSIAMXWGLYUNAP-MSOLQXFVSA-N 415.540 2.991 30 40 HFEB O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 5729296 ATIHVDTTZCHNML-MRXNPFEDSA-N 402.790 2.819 30 40 HFEB C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 6658657 GOAQEOPMALZDEP-GCINICAXSA-N 416.524 2.756 30 40 HFEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(I)c1O 9264385 CIHIWGQUZMBKER-FRKPEAEDSA-N 414.159 2.755 30 40 HFEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 10215864 XPKSWVIGLCPIJG-HNNXBMFYSA-N 421.453 2.932 30 40 HFEB CN(CC(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1)C1CCCC1 12944111 YUGGZRDIDOJYJG-UHFFFAOYSA-N 406.552 2.750 30 40 HFEB C[C@H]1C[C@H](C)CN(CC(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)C1 13056173 NRNCMNYXQWQWTB-IRXDYDNUSA-N 420.579 2.854 30 40 HFEB COc1cc(/C=N/Nc2nnn[nH]2)cc(Br)c1OCc1ccccc1 16195693 CWEFOPFVRKRAIC-GIJQJNRQSA-N 403.240 2.996 30 40 HFEB Cc1ccccc1N1C(=O)C[C@H](SC(=N)N/N=C/c2ccc(N(C)C)cc2)C1=O 18170040 SAUFSXRGBJCNEI-XNQWGTPPSA-N 409.515 2.985 30 40 HFEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1 30868624 CTLNGMBQWFMIDK-UHFFFAOYSA-N 407.879 2.880 30 40 HFEB C=CCN1C(=O)/C(=C/c2ccccc2OCc2cccc(C(=O)O)c2)C(=O)NC1=S 408902455 NYPGPMBWTGSPML-SFQUDFHCSA-N 422.462 2.777 30 40 HFEB C=CCOc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)cc1[N+](=O)[O-] 409409951 XYXZEPBPJMNPTP-KUDNYVPYSA-N 401.806 2.954 30 40 HFEB CC(=O)/C(=C/c1ccc(/C=C(/C(C)=O)C(=O)CCN(C)C)cc1)C(=O)CCN(C)C 1584694 SCYAPUUTFKHZBE-BMJUYKDLSA-N 412.530 2.673 30 40 HFEB C=CCNC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1C 3514763 RXQALJKKPVPKBM-UHFFFAOYSA-N 408.483 2.798 30 40 HFEB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(C)C[C@H](O)c4ccc(O)cc4)[C@H]3[C@@H]3O[C@@]132 4073794 ZQBIQCRWJCAJDC-ZAHFXAIASA-N 415.530 2.883 30 40 HFEB biogenic Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccco1 4312336 UIFDARARFCAQIC-IBGZPJMESA-N 408.458 2.766 30 40 HFEB C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(C)c3)cc2)C1 4559301 QIKNKKILJWCFPA-QGZVFWFLSA-N 407.470 2.668 30 40 HFEB C=C(C)Cn1c(=O)c2c(nc3n2CC(C)=NN3Cc2cccc(Cl)c2)n(C)c1=O 8706166 GEYCWVHEAKHKNV-UHFFFAOYSA-N 412.881 2.522 30 40 HFEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2)C1CCCCC1 9487937 KDXYRYJNXIPUTJ-HTZASDLASA-N 422.528 2.597 30 40 HFEB COc1ccc(Cl)cc1N1/C(=N/C(=O)C(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 11907231 SHSILPJOEKIVPE-ZDPFMQFZSA-N 416.952 2.996 30 40 HFEB CCOC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)C[C@H](C(C)C)OC2 13142817 SBOPIXLQABHOIV-QGZVFWFLSA-N 405.520 2.542 30 40 HFEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccnc2)c1 17146980 ASHRKSCTEXPJQI-HXUWFJFHSA-N 418.453 2.955 30 40 HFEB N#Cc1cccc(NC(=O)Cn2c(=O)n(-c3ccccc3F)c(=O)c3sccc32)c1 57490587 XBQXTGGADFGHTB-UHFFFAOYSA-N 420.425 2.863 30 40 HFEB CCCCCCCn1c(CN2C[C@@H](C)C[C@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C 96019720 WVNGTJQXKCBFHV-IRXDYDNUSA-N 403.571 2.882 30 40 HFEB COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccccn1 102735998 CDLXFHMWUFNANS-WOOAAIBNSA-N 413.449 2.603 30 40 HFEB C=CCOc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 225561281 ZYFDZAGDIDJRCZ-UHFFFAOYSA-N 402.472 2.525 30 40 HFEB C=CCNC(=O)CCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@@H]12 604418988 CSTITTBBHJGGGC-NRFANRHFSA-N 421.453 2.511 30 40 HFEB CCn1cc(Cl)c(/C=N/n2c(C)nnc2SCn2nc(C)c([N+](=O)[O-])c2C)n1 2733051 ZUGNGDXWURMZCI-UBKPWBPPSA-N 423.890 2.810 30 40 HFEB COc1cccc(/C=C2\Oc3cc(OCC(=O)NCCCC(=O)O)ccc3C2=O)c1 4085532 AJNLEJJHWAVRAX-ODLFYWEKSA-N 411.410 2.671 30 40 HFEB biogenic C=CCNC(=O)c1ccccc1NC(=O)[C@H](CC)N(c1ccccc1)S(C)(=O)=O 13685858 HDQKDHISAJVFTN-IBGZPJMESA-N 415.515 2.786 30 40 HFEB C[C@@H](c1ccccc1)N1C[C@@H](C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)CC1=O 23761374 YMLDZPDIUMDQDX-CVDCTZTESA-N 416.525 2.812 30 40 HFEB Cc1ccccc1[C@H](c1ccccc1)C(COS(C)(=O)=O)COS(C)(=O)=O 104044637 UCUZQOQAUDVEKM-LJQANCHMSA-N 412.529 2.696 30 40 HFEB CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 251932053 RKZWEUWGSHBQRV-GDDNPXTKSA-N 400.953 2.983 30 40 HFEB COc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409354472 FXLCJEAKRMVHCC-UHFFFAOYSA-N 419.191 2.664 30 40 HFEB CCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC[C@H](C(=O)OCC)C1 4854966 KJMOEEKHHFTNGU-IRXDYDNUSA-N 423.517 2.933 30 40 HFEB COc1cccc(N2/C(=N/C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 5203924 MDXCEKDSRFCURL-HFJCDAHVSA-N 416.524 2.539 30 40 HFEB COc1ccc(CC(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2)cc1 5244690 TWLBLUDLMOXFDY-MYLWSRITSA-N 416.524 2.539 30 40 HFEB CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOC)cc1OC 9270847 BGLVOGYZOLNBJJ-SFHVURJKSA-N 401.415 2.912 30 40 HFEB N#Cc1cnc(N2CCCCC2)nc1NC(=O)CSc1nnc(-c2cccnc2)o1 19796941 UQGDWPOHVUITMP-UHFFFAOYSA-N 422.474 2.514 30 40 HFEB CCOc1ccc(CC(NCC(=O)O)=C2C(=O)CC(C)(C)CC2=O)cc1OCC 100147602 BBOKAUABENOYIC-UHFFFAOYSA-N 403.475 2.913 30 40 HFEB CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1OC 102657537 CBNMAHZYJUFWRY-RHRUAYILSA-N 410.561 2.728 30 40 HFEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(CSC)o2)cc1 2720223 ZXALMTIGIIVISZ-UHFFFAOYSA-N 408.505 2.548 30 40 HFEB COC(=O)c1ccc(/C=N/Nc2nc(NCc3ccccc3)nc(N(C)C)n2)cc1 4838178 SMFYJJMVVRDYCF-OEAKJJBVSA-N 405.462 2.782 30 40 HFEB CN1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OCc2ccccc2)CC1 5070714 CWRKXFYNYPBFFK-SFHVURJKSA-N 401.470 2.732 30 40 HFEB C=CCn1c(=O)c2c(nc3n2[C@@H](C)C(C)=NN3C/C=C/c2ccccc2)n(C)c1=O 10335389 ZRKKWNHWUJUBMS-YHVDPYDOSA-N 404.474 2.553 30 40 HFEB C[C@H](C(=O)NC1(C#Cc2cncc(C(=O)N3CCCC3)c2)CCCCC1)N1CCCC1 19079800 BHDVGQLSAJCFFR-HXUWFJFHSA-N 422.573 2.973 30 40 HFEB N#Cc1c(CCCNC(=O)COc2ccc(F)cc2)nn(-c2ccc(F)cc2)c1N 25161638 CUCHRAYKKCTFMG-UHFFFAOYSA-N 411.412 2.732 30 40 HFEB Cc1nc(CN2CCN(C)C(=O)C23CCN(Cc2cccc(C#N)c2)CC3)cs1 96230296 IMGPXMUJQHISHF-UHFFFAOYSA-N 409.559 2.632 30 40 HFEB O=C(O)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 102642427 SARRHCSDTONFOG-SELCWUDQSA-N 410.382 2.881 30 40 HFEB COC(=O)CN1C(=O)/C(=C/c2ccccc2OCc2ccccc2C#N)N(C)C1=S 409211973 LBXXXLQVPPVVMZ-WQRHYEAKSA-N 421.478 2.710 30 40 HFEB C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)NC1CCCC1 409341293 BAHIMUDKSWUEKE-UHFFFAOYSA-N 413.547 2.853 30 40 HFEB N#C[C@@H](c1nc2ccccc2nc1N1CCOCC1)S(=O)(=O)c1cccs1 5215580 VWVGVBOPJHKQRN-HNNXBMFYSA-N 400.485 2.566 30 40 HFEB COC(=O)c1cc(C#N)c(=O)n(CC(=O)c2cc(C)n(Cc3ccccc3)c2C)c1 25963778 NAHJDSVFJPDOMQ-UHFFFAOYSA-N 403.438 2.856 30 40 HFEB CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3C 118934927 ZWFSSTRQQHGWAU-WMHQAVGRSA-N 418.530 2.598 30 40 HFEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1)c1ccccc1 6670130 HNPWWOKSGNFWTM-MYLWSRITSA-N 400.525 2.640 30 40 HFEB C[C@H](OC(=O)CCCN1C(=O)c2ccccc2C1=O)C(=O)Nc1cccc(C#N)c1 8232566 WRDAHCHBFNDCNO-AWEZNQCLSA-N 405.410 2.505 30 40 HFEB Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccc(F)c1 9044014 KDIMIEUMWYFAPY-HXUWFJFHSA-N 422.460 2.922 30 40 HFEB C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1ccccc1C(F)(F)F 15230824 WPHQJLLRBDQYIL-ZDUSSCGKSA-N 407.348 2.643 30 40 HFEB COC(=O)c1cccc(C#Cc2cccc(NC(=O)NC[C@H](C)N3CCOCC3)c2)c1 48355529 LDGQBHARURJWML-SFHVURJKSA-N 421.497 2.715 30 40 HFEB CN(C)c1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1Br 100302874 IVBZAGPXOHXALC-BALBHHCUSA-N 414.303 2.902 30 40 HFEB Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(F)cc1 102752338 HGEJPRKFCHZODR-GHNGSUTGSA-N 400.454 2.539 30 40 HFEB O=C(O)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-] 102864443 NLGVHAZPJYYSMX-GHNGSUTGSA-N 410.382 2.881 30 40 HFEB CCOC(=O)/C=C/C(=O)CC(=O)c1c(O)c2ccccc2n(-c2ccccc2)c1=O 103548276 GRUNHBAQXAFKOG-OUKQBFOZSA-N 405.406 2.958 30 40 HFEB C#CCOc1c(Br)cc(/C=C2\C(=O)N(CC)C(=S)N2C)cc1OC 5926460 WLKBWFZVISURKN-UKTHLTGXSA-N 409.305 2.889 30 40 HFEB CCc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)N3CCNC(=O)C3=C2C(=O)OC)cc1 14671980 LRBRBFFANLECGO-GOSISDBHSA-N 408.498 2.848 30 40 HFEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCC(=O)O)cc1 19898373 SRPMZHSHDBIZPJ-LJQANCHMSA-N 405.406 2.891 30 40 HFEB C=CCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(Cl)c1 20005917 OGQSAROPFSFEEL-QGZVFWFLSA-N 408.907 2.540 30 40 HFEB C=CCN1CCN([C@H](c2ccccc2OC)c2nnnn2Cc2ccc(F)cc2)CC1 20141281 WFSVWBSCQAXEOT-JOCHJYFZSA-N 422.508 2.762 30 40 HFEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1O 104533495 CQFHRQLXINQDBC-AIXYQGQMSA-N 405.248 2.694 30 40 HFEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@H]1C[C@H]2CC[C@H]1C2 245318914 XLRMKQDJFIIIPJ-KSVBLAGXSA-N 422.547 2.654 30 40 HFEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1N=Cc1cc2c(cc1Br)OCO2)[C@@H]1C[C@@H]31 408917779 BAAAPKQUDHVSEK-GQYKBVJTSA-N 415.243 2.565 30 40 HFEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OC 409363830 UPKSTYWBIYGXDH-UHFFFAOYSA-N 404.220 2.764 30 40 HFEB C=CCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(C)cc4)nn3c2=O)cc1 5006461 GFDQKMZZQVTJMD-ZHZULCJRSA-N 417.490 2.523 30 40 HFEB Cc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/c3ccc(O)cc3O)NC2=O)c(C)c1 6281809 RIVRZJPEZIOPCH-GVLJNOETSA-N 412.471 2.665 30 40 HFEB C=CCN1CCN([C@@H](c2ccccc2)c2nnnn2Cc2ccc(OC)cc2)CC1 19556104 OHMATWKLJODNKJ-QFIPXVFZSA-N 404.518 2.623 30 40 HFEB COc1cccc(CN2/C(=N/C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 5271233 XUTBIJKZDJZMNH-HFJCDAHVSA-N 422.572 2.873 30 40 HFEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 9579738 SKZOQSCKAPYVMB-ONKBKDKFSA-N 412.842 2.980 30 40 HFEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2cccc(OC)c2)cc1 16737058 CEMRUABYJTYLNS-FQEVSTJZSA-N 409.438 2.831 30 40 HFEB Cc1ccc2c([C@H](/C=C3/C(=O)c4cc(F)ccc4O[C@@H]3O)C(=O)O)cc(=O)oc2c1 19680941 NWNLNVNXZBLMRO-XLWCSTDLSA-N 410.353 2.929 30 40 HFEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1 20102482 POQWATHYIYODIX-OAQYLSRUSA-N 422.481 2.611 30 40 HFEB CCOC(=O)c1c[nH]nc1S(=O)(=O)Nc1cccc(C#Cc2cccs2)c1 40049520 RJIYWHDAUICZCT-UHFFFAOYSA-N 401.469 2.849 30 40 HFEB Cc1cccc(NC(=O)[C@H]2CCCN(CC(=O)N(CCC#N)c3ccccc3)C2)n1 40149587 ANPKYOCEIQFMOY-IBGZPJMESA-N 405.502 2.987 30 40 HFEB COc1cc(C(C)=O)ccc1OCCCC(=O)N1CCN(c2cc(C#N)ccn2)CC1 48361524 IGYUJPRLUIAJHV-UHFFFAOYSA-N 422.485 2.672 30 40 HFEB CN(C(=O)c1ccc(-n2cccn2)c(C#Cc2ccccc2)c1)[C@@H]1CCS(=O)(=O)C1 72343163 YWJCWLQKBKJDHX-OAQYLSRUSA-N 419.506 2.531 30 40 HFEB COc1cc(NS(=O)(=O)c2ccc(/N=C/c3ccccc3O)cc2)nc(OC)n1 100006929 BEXBEHWFYHSVBE-UDWIEESQSA-N 414.443 2.751 30 40 HFEB Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)c(C)n1 102753587 GPHCBIRHHGRVNQ-WOOAAIBNSA-N 412.465 2.606 30 40 HFEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)s1 102877494 YQUTYVDPIAENPI-UYTDBDHRSA-N 400.504 2.528 30 40 HFEB O=C(O)c1ccc(C/N=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1 143153699 SUFJIUCVBVKZET-ZVHZXABRSA-N 405.454 2.817 30 40 HFEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1O 409347858 RFPAYUDHOJTZRT-UHFFFAOYSA-N 404.220 2.851 30 40 HFEB COc1cccc(-n2nc(C)c([C@@H]3COCCN3C(=O)c3ccc(C#N)[nH]3)c2C)c1 501159532 ACWOQPOHOOLHJU-FQEVSTJZSA-N 405.458 2.911 30 40 HFEB N#Cc1cccc(NC(=O)COC(=O)c2ccccc2I)c1 6884507 JPFIJNAQHQSULI-UHFFFAOYSA-N 406.179 2.958 30 40 HFEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 9448553 SKZOQSCKAPYVMB-ICCQBUEISA-N 412.842 2.980 30 40 HFEB C#CC(C)(C)NC(=O)CN1CC[C@@]2(CCC1=O)CC(=O)c1cc(Cl)ccc1O2 12086389 IFVPHDOEODPOFO-NRFANRHFSA-N 402.878 2.585 30 40 HFEB O=C(C1=C(O)C(=O)N(CCCNCCO)[C@@H]1c1ccccc1)c1ccc(Cl)cc1 15079939 NFYGTSRYTIAESW-LJQANCHMSA-N 414.889 2.890 30 40 HFEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 20219602 MFTBFBGGXBLOTD-IBGZPJMESA-N 424.457 2.910 30 40 HFEB C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)cc1OC 408816686 VCZUFGYVIQWSLG-SFQUDFHCSA-N 404.422 2.990 30 40 HFEB CSCC[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccccc1C#N 4328602 QJMUEAWHRUBDHP-GOSISDBHSA-N 411.483 2.592 30 40 HFEB CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl 5443646 IASNCRPOIXCFAJ-NHWLHPCLSA-N 400.953 2.983 30 40 HFEB O=S(=O)(NCC#CCN1CCc2ccccc2C1)c1ccc(Br)cc1 77197662 AMZPIZREWSSIJT-UHFFFAOYSA-N 419.344 2.789 30 40 HFEB Cc1ccc(S(=O)(=O)N/N=C2\C(=O)N(CC(C)C)c3ccccc32)cc1[N+](=O)[O-] 102132911 AAYJVCLKSGZOGE-ZZEZOPTASA-N 416.459 2.588 30 40 HFEB COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccco1 102753072 ACPBWDBZNLIWIM-SELCWUDQSA-N 402.422 2.801 30 40 HFEB CC(C)CNC(=O)c1c(N)n(/N=C/c2ccc(O)c(O)c2)c2nc3ccccc3nc12 5030783 OYBMGBGCPWHMNQ-OPEKNORGSA-N 418.457 2.846 30 40 HFEB CCNC(=S)N/N=C/c1ccc(OCC(=O)Nc2ccc(F)cc2)c(OC)c1 6594457 KZJXHVZMNSYJRI-SSDVNMTOSA-N 404.467 2.670 30 40 HFEB Cc1cc(C)c(NC(=O)CN(C)C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)c(C)c1 15768611 KVYYGIHIHNVHCE-UHFFFAOYSA-N 408.502 2.818 30 40 HFEB C=CCN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N(C)[C@@H]2c2ccccc2)C1=O 17014268 GCUUOVJDPBOMMU-GCJKJVERSA-N 420.425 2.579 30 40 HFEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2)c1 20228231 NJXHCPMPKIBHTA-HXUWFJFHSA-N 410.470 2.844 30 40 HFEB COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1Br 100300477 GLOPETIXLBVFCT-IPCQOVDGSA-N 401.260 2.845 30 40 HFEB CCOC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)c2ccccc21 1889186 CHEGEHXBZJSRGX-HNENSFHCSA-N 421.409 2.957 30 40 HFEB N#CCCN(C(=O)COC(=O)c1ccc(Cl)nc1)c1ccc2c(c1)OCCO2 3558781 LDENHMCZQRCHQH-UHFFFAOYSA-N 401.806 2.610 30 40 HFEB CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 4900223 YQRNSFDWVLAWQX-PLTZVPCUSA-N 420.477 2.509 30 40 HFEB CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F 5243560 YILWHVGTMXIZBP-SDJGWGIBSA-N 406.451 2.963 30 40 HFEB CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NC(=O)c2cccc(C#N)c2)c1 6248549 VYJJCRCNEQTMRI-UHFFFAOYSA-N 400.504 2.907 30 40 HFEB C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCC(C(N)=O)CC3)c(=O)oc2c1 9340149 UVONGXDRNVWAFW-UHFFFAOYSA-N 412.486 2.713 30 40 HFEB CC(C)(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 11999696 CLVYOOQNJPVULR-SZFSDLTGSA-N 400.953 2.983 30 40 HFEB O=C(ONC(=O)[C@H]1CCCC[C@@H]1C(=O)NOC(=O)c1ccccc1)c1ccccc1 16990523 HJPLYZAWLHBHKW-ROUUACIJSA-N 410.426 2.569 30 40 HFEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccco1 20219352 FQYARLRFGYTLAP-LJQANCHMSA-N 412.442 2.581 30 40 HFEB Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2)cc1 32506215 CREIDUHOFFQDFD-ZYGCFWSJSA-N 400.525 2.839 30 40 HFEB O=C(Cc1cccs1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F 5325188 NFEGELLMHHJCCC-MCYOWCNASA-N 410.517 2.731 30 40 HFEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1)c1ccccc1 9418874 RBVLGJOSDNYXEH-IOGQSSPCSA-N 418.515 2.779 30 40 HFEB CS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1)c1cccc(C#N)c1 12736370 BNVLGNVZFRAVMH-UHFFFAOYSA-N 408.277 2.725 30 40 HFEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cc(F)c(F)c(F)c1F 32971070 YIMMOFRIVGFPGV-UHFFFAOYSA-N 415.368 2.966 30 40 HFEB Cc1cccc(OCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c1C 34857728 KFVLOJXXWLQCPH-UHFFFAOYSA-N 401.488 2.792 30 40 HFEB C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cccc(C)c21 100893754 NLVQCAHJJOSLKH-MRCUWXFGSA-N 413.524 2.636 30 40 HFEB CNC(=O)C[C@H]1S/C(=N\c2ccc(F)cc2)N(Cc2ccc3c(c2)OCO3)C1=O 4699875 KGHXAPDGTIJXSF-HLGQQVFSSA-N 415.446 2.822 30 40 HFEB CCCCn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(OC)cc1)C1=C(CCCC1=O)N2 5754873 UHILXOJEDSJXFC-GOSISDBHSA-N 409.486 2.920 30 40 HFEB CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(CC)CC)cc1 16741023 ZKPWKKPNZGBELO-LGCYAQKOSA-N 409.577 2.934 30 40 HFEB CCOC(=O)/C(=N/Nc1c(C)n(C)n(-c2ccccc2)c1=O)C(=O)c1ccccc1 17577279 BKPZYCSNASCZJF-LYBHJNIJSA-N 406.442 2.698 30 40 HFEB C=CCN1C(=O)N(c2ccccc2)C(=O)[C@@H]1CC(=O)Nc1ccc(C(=O)OC)cc1 18190994 FSFRNJFJBZQFKR-SFHVURJKSA-N 407.426 2.825 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(O)c2)cc1 25179769 XCBHOFHKAFCRDF-FQEVSTJZSA-N 410.470 2.931 30 40 HFEB C=CCn1c(C)nn(CN2CCCc3cc(S(=O)(=O)N(C)C)ccc32)c1=S 26640054 GNCXKJUJCVHLGS-UHFFFAOYSA-N 407.565 2.569 30 40 HFEB C=CCn1c(C)cc(C(=O)CSc2nc3cc(S(N)(=O)=O)ccc3n2C)c1C 32946620 NROYVUFUXVUEOJ-UHFFFAOYSA-N 418.544 2.800 30 40 HFEB CC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 15188239 LMBUQKHBDJVUQX-VOMPUTFMSA-N 423.563 2.952 30 40 HFEB COc1ccc(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 32507692 IXXRMHJQYBFBOQ-LMCNMRDDSA-N 416.952 2.996 30 40 HFEB C=CCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nnc1[C@H]1CCS(=O)(=O)C1 32777565 FKQZTUIWKRVFCL-ZDUSSCGKSA-N 424.523 2.545 30 40 HFEB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C/C(O)=N/c1cccc(C#N)c1 82062707 FHULEMCJMSXULM-UHFFFAOYSA-N 407.474 2.553 30 40 HFEB C=CCn1/c(=N/C(=O)c2c(F)cccc2F)sc2cc(S(N)(=O)=O)ccc21 100874843 PJTLMRBRYQZQKR-FXBPSFAMSA-N 409.439 2.556 30 40 HFEB Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccc(Cl)c1 102735089 CGXDAMXQMGEXKG-HVESIFNPSA-N 402.882 2.663 30 40 HFEB Cc1ccc(-n2nc(C(=O)O)c(/C=C\c3ccc(C(=O)O)cc3)c(C#N)c2=O)cc1 409195420 PWPLZHMZXFJMEQ-WDZFZDKYSA-N 401.378 2.979 30 40 HFEB COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1OC 2249600 ZWALBPHCBFSYOZ-OAHLLOKOSA-N 417.458 2.813 30 40 HFEB CN(C)S(=O)(=O)c1cccc(C(=O)/N=C2/N=C3C=CC=CN3Cc3ccccc32)c1 3168520 ZRQDKQSMOWGDBT-DARPEHSRSA-N 420.494 2.822 30 40 HFEB C=CCN1C(=O)/C(=C\C(=O)OC)S/C1=N\c1ncn(CCCC)c1C(=O)OCC 4817994 YYIPBHWYFHCNCM-XRDKCLOISA-N 420.491 2.666 30 40 HFEB CCOC(=O)[C@H](C(N)=O)C1=Nc2cc([N+](=O)[O-])ccc2N/C1=C\C(=O)c1ccccc1 5596266 JCYOFNXWVBEWIP-QMJOVRGKSA-N 422.397 2.524 30 40 HFEB COc1ccc(/N=C2\S[C@@H](C(=O)Nc3cccc(C(=O)O)c3)CC(=O)N2C)cc1 13423897 YZWQTYLWROOLJW-BLRPHQBRSA-N 413.455 2.984 30 40 HFEB N#Cc1c(SCC(=O)Nc2nc3ccccc3s2)sc2c(O)nc(=O)[nH]c12 13568755 SKNDYSPOYBZCPU-UHFFFAOYSA-N 415.481 2.902 30 40 HFEB COc1ccc([C@@H]2[C@@H](C(N)=O)N3C=Cc4ccccc4[C@H]3C2(C#N)C#N)cc1OC 35369367 PIHDTVDPNVAXPG-HKBOAZHASA-N 400.438 2.716 30 40 HFEB CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12C(=O)Nc1c(C)cc(C)cc12 85425680 DPHHUBRDWAEOJS-QHCPKHFHSA-N 410.470 2.900 30 40 HFEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 102524177 OYQNBMKTDACRSP-WOOAAIBNSA-N 409.442 2.887 30 40 HFEB C=CCN(c1ccc(C(=O)N[C@H](C)COc2ccc(OC)cc2)cc1)S(C)(=O)=O 218389981 QJACMDFSWVAAMP-MRXNPFEDSA-N 418.515 2.845 30 40 HFEB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccc(CC#N)cc3)s2)c1 223329427 KLLHJFUICUIBNL-UHFFFAOYSA-N 413.484 2.966 30 40 HFEB C=CCn1cc(CN2[C@H]3CC[C@H]2c2cnc(N4CCC[C@@H](CO)C4)nc2C3)c(C)n1 257367408 KZOGOCPWEHDVQQ-LZNRXBQRSA-N 408.550 2.638 30 40 HFEB COc1cccc(C2=NN(C(=O)COc3ccc(C#N)cc3)[C@@](O)(C(F)(F)F)C2)c1 408563089 IHEPTGFHPXQGGE-IBGZPJMESA-N 419.359 2.833 30 40 HFEB N#Cc1ccccc1S(=O)(=O)N1CC[C@@H]2CN(c3ccc(C(F)(F)F)cn3)C[C@H]21 1889205968 NVUKGINMXJQZQB-GDBMZVCRSA-N 422.432 2.871 30 40 HFEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccncc1 5564228 YTWXZNCYVHNKHO-NHFXJNLRSA-N 409.486 2.854 30 40 HFEB C=CCn1c(S[C@H](C)C(=O)c2ccc(F)cc2)nnc1[C@H]1CCS(=O)(=O)C1 12811018 KINBRIDZAKFWSJ-OCCSQVGLSA-N 409.508 2.869 30 40 HFEB C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(OC)cc4OC)c(=O)n3n2)cc1 16736449 PPKHFHTUONLCOS-UNOMPAQXSA-N 421.478 2.948 30 40 HFEB C=CCn1c(C)cc(C(=O)Cn2c(CN3CCOCC3)nc3ccccc3c2=O)c1C 23508535 ZSVGHGKFUVAXCN-UHFFFAOYSA-N 420.513 2.716 30 40 HFEB C#CCN1CCC(C(=O)NC[C@@H]2CCN(c3cccc(Br)c3)C2)CC1 65614489 YKQQNWPTNOLFLV-INIZCTEOSA-N 404.352 2.737 30 40 HFEB C=CCO/N=C(\CCCCCC(=O)OC)[C@@H]1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O 101271710 KRXZKBHXJURBMY-NSXFKCEZSA-N 409.479 2.642 30 40 HFEB C=CCOc1ccccc1-n1c(C)c(C)n2c3c(=O)n(CC=C)c(=O)n(C)c3nc12 4945174 WLVXRFYGRLPGBL-UHFFFAOYSA-N 405.458 2.506 30 40 HFEB COCCNC(=O)Cn1cc(/C=N/NC(=S)Nc2ccccc2)c2ccccc21 5014782 ZNCSLMKDDFDPJY-YDZHTSKRSA-N 409.515 2.724 30 40 HFEB CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)N(CC(C)C)c1ccccc12 9926756 ZQHGRLMKUNULSA-QHCPKHFHSA-N 410.470 2.698 30 40 HFEB C=CCn1c(SCC(=O)NC[C@H]2COc3ccccc3O2)nnc1-c1ccncc1 16680126 DEOMSMFZBPPQAD-INIZCTEOSA-N 423.498 2.574 30 40 HFEB C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1cn2ccccc2c1C#N 32895980 YMNZVQVUJKLMNJ-ZDUSSCGKSA-N 417.874 2.875 30 40 HFEB O=C(C[C@@H]1NC(N/N=C\c2ccccc2)=NC1=O)Nc1ccc(Cl)cc1Cl 61721859 UHBSQKPYZKWDKK-UNUHRMFVSA-N 404.257 2.800 30 40 HFEB CSc1ncccc1C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCN2C)cc1 102787642 SCHPCDVUYGOPPZ-LTGZKZEYSA-N 404.517 2.869 30 40 HFEB CCOC(=O)c1sc(NC(=O)CCN2C(=O)c3ccccc3C2=O)c(C#N)c1C 1965122 APGAMHCIBQRBLY-UHFFFAOYSA-N 411.439 2.730 30 40 HFEB C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1ccccc1C(F)(F)F 15230823 WPHQJLLRBDQYIL-CYBMUJFWSA-N 407.348 2.643 30 40 HFEB CN1/C(=C\C(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)C(C)(C)c2ccccc21 32838790 AFQFSZCTLNVMLR-NDENLUEZSA-N 418.449 2.706 30 40 HFEB C[C@@H]1NC(C(=O)Nc2cccc(C#Cc3ccccn3)c2)=NN(c2ccccc2)C1=O 32963695 PJAKUEJIPURWHD-KRWDZBQOSA-N 409.449 2.758 30 40 HFEB COc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1 40134733 POQMZRQIKDXVOF-QOCHGBHMSA-N 417.487 2.526 30 40 HFEB O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 102627039 OORZPDPTZVSTES-YTCPRFGJSA-N 414.552 2.569 30 40 HFEB COc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC 102877832 PZXHHCXQUKJKGG-MRJHHRETSA-N 424.497 2.996 30 40 HFEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1N=Cc1cc2c(cc1Br)OCO2 408917778 BAAAPKQUDHVSEK-FDJUTITPSA-N 415.243 2.565 30 40 HFEB N#Cc1ncccc1N1CCC(OCC#CCN2CCN(c3ccccc3)CC2)CC1 1889151968 GTVRSOUWZWWXJU-UHFFFAOYSA-N 415.541 2.764 30 40 HFEB C=CCN1C(=O)/C(=c2\sc3nc(-c4cccc(C)c4)nn3c2=O)c2ccccc21 2395848 ZPIBVUTXXRQWMS-ZCXUNETKSA-N 400.463 2.577 30 40 HFEB C=CCOc1ccccc1/C=C1/SC(=S)N([C@H](CCC(=O)O)C(=O)O)C1=O 6856101 XBQJAMZZRXJCPM-HLVNSREUSA-N 407.469 2.771 30 40 HFEB CCCc1ccc(S(=O)(=O)/N=C(\O)c2ccc(CNS(=O)(=O)CC)cc2)cc1 84758995 KWULZHVOJTZJKL-UHFFFAOYSA-N 424.544 2.772 30 40 HFEB C=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1ccc(OC)cc1 2444357 MVYBLIMJBPTMOH-UHFFFAOYSA-N 423.498 2.969 30 40 HFEB O=C1N/C(=N\S(=O)(=O)Cc2ccccc2)S/C1=C/c1cccc([N+](=O)[O-])c1 4828923 OURCWSADJFGDHE-XNTDXEJSSA-N 403.441 2.685 30 40 HFEB COc1c(/C=N/Nc2ccc(C(=O)O)cc2)c(CCN(C)C(C)=O)cc2c1OCO2 5562681 OLELFZLXWHVDPQ-SSDVNMTOSA-N 413.430 2.589 30 40 HFEB N#Cc1c2n(c(=O)n(CC(=O)Nc3ccc(-c4ccccc4)cc3)c1=O)CCCCC2 9336901 KMAQEHZKGKANEU-UHFFFAOYSA-N 414.465 2.914 30 40 HFEB CCc1cc[n+](C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1 11691977 QJMSIOBUQDKSSD-UHFFFAOYSA-O 419.482 2.763 30 40 HFEB C=CCN(CC(=O)NCC1CCCCC1)S(=O)(=O)c1ccc(NC(C)=O)cc1 14241033 YALHXCKXPBOZPW-UHFFFAOYSA-N 407.536 2.518 30 40 HFEB COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2)cc1 101310836 TWLBLUDLMOXFDY-JDGZLABWSA-N 416.524 2.539 30 40 HFEB COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccco1 102738228 WJGWNXHJHUFVII-GROYHEBESA-N 404.850 2.925 30 40 HFEB C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@@H](O)/C(C)=C/[C@@H](OC(=O)/C(C)=C/C)[C@@H]12 104125722 LVPCBECJXWCROK-NYDYCVKKSA-N 404.459 2.551 30 40 HFEB COC(=O)c1cccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c1 408741268 LBUFPQVGWGMLQJ-LKKXKRCMSA-N 415.858 2.893 30 40 HFEB Cc1ccc(NC(=O)CS[C@@H](C)C(=O)OCC(=O)NC2(C#N)CCCC2)cc1 8039309 QOJWGHVRYAHHQO-HNNXBMFYSA-N 403.504 2.551 30 40 HFEB O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1)c1cccc([N+](=O)[O-])c1 13041545 FFWFIOHYGYBJES-WMEZAZGNSA-N 417.468 2.510 30 40 HFEB O=C(C1=C(O)C(=O)N(CCCNCCO)[C@@H]1c1ccc(Cl)cc1)c1ccccc1 15079962 MXQJHPAFMHXLPN-LJQANCHMSA-N 414.889 2.890 30 40 HFEB CCOc1ccccc1[C@@H]1C2=C(CCCC2=O)Nc2nc(N3CCOCC3)nc(N)c21 20635596 KIVNPPHYAXDSKG-GOSISDBHSA-N 421.501 2.859 30 40 HFEB CC(=O)C1=C(c2ccc([N+](=O)[O-])cc2)N(C(C)=O)n2c(nnc2C(F)(F)F)S1 27028733 HZQNPXDNKOZPDJ-UHFFFAOYSA-N 413.337 2.753 30 40 HFEB Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccs1 95116736 RIBZLCQIFYZKMZ-QGZVFWFLSA-N 411.487 2.953 30 40 HFEB COc1ccc(CN2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 101318336 PKGBRBMYIGYRSH-ZYGCFWSJSA-N 416.524 2.606 30 40 HFEB CCCCN1C(=O)/C(=N\NS(=O)(=O)c2ccc(OCC)cc2)c2ccccc21 102404722 XBCKXHZYDWLWIE-VZCXRCSSSA-N 401.488 2.915 30 40 HFEB CCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCOCCO)cc1 102892413 KUKNLDPOSBDFSC-GHNGSUTGSA-N 417.483 2.577 30 40 HFEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)s1 102930258 IHGYXEJTFCIOSZ-IBOXJLQUSA-N 400.504 2.528 30 40 HFEB CCOc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)N3CCNC(=O)C3=C2C(=O)OC)c1 9926812 SKAUMGJBBYQHMV-GOSISDBHSA-N 424.497 2.685 30 40 HFEB CSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(N3CCOCC3)cc1)C1=C(CCCC1=O)N2 28629477 BFCDCKVMNUHOJW-KRWDZBQOSA-N 424.526 2.893 30 40 HFEB C=CCSc1nnc(NC(=O)[C@@H](C)N(c2ccccc2F)S(C)(=O)=O)s1 223290250 JLAINQFHWHMBAV-SNVBAGLBSA-N 416.525 2.749 30 40 HFEB CC1=C[C@@H]2/C=C(\C)CC[C@H](O)[C@H](O)/C=C/C(=O)[C@]23C(=O)N[C@H](CC(C)C)[C@@H]3[C@@H]1C 253388153 GCIKKGSNXSCKCP-YEZZXOKXSA-N 401.547 2.933 30 40 HFEB biogenic,in-vitro C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)N3[C@@H](C)CCC[C@H]3C)cc2)C1 409151169 GNJCBKJDMCIUAW-KSZLIROESA-N 413.518 2.510 30 40 HFEB COc1ccc(CCN2C(=O)C[C@@H](C(N)=O)S/C2=N\c2ccc(F)cc2)cc1 2230390 GCWRWCLHAATWJX-DVCONVQISA-N 401.463 2.884 30 40 HFEB COc1cccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c1O 4119059 LUNYZOJLWKCTDR-HYARGMPZSA-N 421.461 2.612 30 40 HFEB CN1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)OCc2ccccc2)CC1 5070710 CWRKXFYNYPBFFK-GOSISDBHSA-N 401.470 2.732 30 40 HFEB CCc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)cc1 5088398 VPMUOYRVQKZEKU-HNNXBMFYSA-N 414.483 2.869 30 40 HFEB COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2C)c1 5408728 KLHGKPGPKOCKOI-IBGZPJMESA-N 413.426 2.929 30 40 HFEB COc1ccccc1N1/C(=N/C(=O)c2cccc(C)c2)S[C@@H]2CS(=O)(=O)C[C@@H]21 7718507 KNNNSXYKUZIBAJ-WLOXRLQYSA-N 416.524 2.919 30 40 HFEB C=CCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCCC2)SC1=S 13714589 PGBXAINVFQRDCO-GDNBJRDFSA-N 400.529 2.553 30 40 HFEB C/C(=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1)c1ccccc1 26608015 WQPDCWYNYBKEMZ-MXAYSNPKSA-N 422.876 2.961 30 40 HFEB COCCN(C)C[C@H]1CCCN1CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 72308627 BDUZLQDVHMECNN-JKSUJKDBSA-N 404.580 2.726 30 40 HFEB CCN(CC)S(=O)(=O)c1ccc(N/N=C2/C(=O)N(c3ccccc3)N=C2C)cc1 100191746 RLJADYWVFZSCJC-ZBJSNUHESA-N 413.503 2.908 30 40 HFEB N#Cc1ccccc1OCC(=O)NCc1nnc2c(C(F)(F)F)cc(Cl)cn12 5485257 VPLVEPUCKUXFIN-UHFFFAOYSA-N 409.755 2.968 30 40 HFEB C=CCSc1nnc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)s1 12888150 JVGWWJAVXORUJJ-JTQLQIEISA-N 410.546 2.779 30 40 HFEB COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccco1 13722870 GOAODNMZZUYCJY-SFHVURJKSA-N 402.422 2.957 30 40 HFEB C=CCN1CCN(C(=O)[C@H]2CCCO2)C[C@H](Cc2cccc(-c3ccncc3)c2)C1=O 19015513 XFWIFEAEWUAJCC-XZOQPEGZSA-N 419.525 2.943 30 40 HFEB C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CN(C(=O)C(C)C)CCO1 19085877 QVIXPDQYJMVQPY-XMMPIXPASA-N 407.514 2.847 30 40 HFEB CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1 101315539 JAGRPNCDBHGLMY-GFGLJSBJSA-N 412.552 2.901 30 40 HFEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 15609224 ORPXOECWHCLYHH-UHFFFAOYSA-N 413.499 2.639 30 40 HFEB C=CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(I)cc1 28290320 FNGOHNLVNQFDKY-ZDUSSCGKSA-N 414.268 2.813 30 40 HFEB COc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O/N=C(\N)c2cccs2)cc1 41157472 QNIRRCLNMKNYSA-SFHVURJKSA-N 423.494 2.962 30 40 HFEB CC[C@@H](C)NC(=O)c1nnn(-c2cccc3c2CCN(c2ncccc2C#N)C3)c1C 71889490 FSHFNYBVTQRRTK-OAHLLOKOSA-N 415.501 2.933 30 40 HFEB N/N=C(\c1nc2ccc([N+](=O)[O-])cc2nc1O)[C@@H](O)c1ccc(Cl)c(Cl)c1 102952163 DEXILZZODLBGCW-NSMHLIOHSA-N 408.201 2.947 30 40 HFEB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1 222666956 QWHOEQDCRZMDAP-UHFFFAOYSA-N 413.499 2.948 30 40 HFEB C=CCOc1c(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)cccc1OC 408534607 TUXXVASTZKVMAZ-VBKFSLOCSA-N 402.472 2.919 30 40 HFEB Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/N=C3/NC(=O)CS3)cc2)cc1Cl 3175888 KOJGICPLGUGZKK-DJKKODMXSA-N 423.903 2.969 30 40 HFEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F)C1CC1 5246416 QHJFOVKUSNHYDR-FHVLEXDMSA-N 404.435 2.717 30 40 HFEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(O)c(OC)c1 17045376 HSHFEEBZRJYAKM-SFHVURJKSA-N 401.415 2.917 30 40 HFEB O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1cccs1 102873071 CHKJZXYEBGUINH-GHNGSUTGSA-N 416.474 2.641 30 40 HFEB COc1ccc(/C=N/NC(=S)N/N=C/c2ccc(OC)c(OC)c2)cc1OC 1682156 ZTHWACMGNMHVPB-HGEIODPWSA-N 402.476 2.553 30 40 HFEB COC(=O)C1=C(C(=O)c2cccc(OC)c2)[C@H](c2ccccc2OC)N2NN=NC2=N1 10232280 MDSJRYKLCHKABG-SFHVURJKSA-N 421.413 2.612 30 40 HFEB C=CCSc1ccccc1NC(=O)Cn1c(C(F)(F)F)ccc(C(N)=O)c1=O 14152893 ANZZNWPFKPCZEM-UHFFFAOYSA-N 411.405 2.883 30 40 HFEB CCc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(N4CCOCC4)[nH]c(=O)c32)cc1 20673833 DARVPFSRMOWTLG-SFHVURJKSA-N 406.486 2.733 30 40 HFEB CCCS(=O)(=O)N1CCC[C@H](/C(O)=N/c2nc(-c3ccccc3OC)n[nH]2)C1 40154208 ARSRBRQZZFZGHM-ZDUSSCGKSA-N 407.496 2.520 30 40 HFEB COc1cccc(N2/C(=N\C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 102402817 ODPOGYDJSRJLEH-UOOAFGRTSA-N 408.545 2.877 30 40 HFEB COc1cc(OC)c(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br 408719055 ICKPAVLJLCQDEN-ZEHSZQAISA-N 405.248 2.607 30 40 HFEB CCOc1cc(/C=C2/S/C(=N\C)N(C)C2=O)cc(I)c1O 980673 CCEDHYCADWQTHQ-ZKEQRUKQSA-N 418.256 2.927 30 40 HFEB CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 4416776 IKJVLEFNIBROAJ-GUTMJZMYSA-N 418.530 2.598 30 40 HFEB in-vitro N#Cc1c(C(F)(F)F)cc(Cc2ccccc2)nc1SCC(=O)NCC(=O)O 4620511 NWSNODSFFBHQOR-UHFFFAOYSA-N 409.389 2.856 30 40 HFEB CN(C)c1ccc(N2/C(=N/C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 15952048 DRZIYKYPTXVRQW-HFJCDAHVSA-N 415.540 2.668 30 40 HFEB COCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(C(=O)OC)cc1 35323736 WJRHZCBDYKCPQM-INIZCTEOSA-N 401.440 2.759 30 40 HFEB N#Cc1ccnc(SCC(=O)N(c2ccc(F)cc2)[C@H]2C=CS(=O)(=O)C2)c1 78875386 HSWGPGMBMZYVPW-INIZCTEOSA-N 403.460 2.528 30 40 HFEB C#CCOc1ccc(Br)cc1/C=N/N1C(=O)[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O 100237158 JYVQOJIERXJOCT-HSMIJBMNSA-N 413.271 2.992 30 40 HFEB CCOc1cccc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1OCC(=O)O 409203533 XRFNOZTZFQADKD-NVMNQCDNSA-N 404.335 2.811 30 40 HFEB NC1=C(C(=O)OCc2ccccc2)[C@]2(C(=O)Nc3ccccc32)C2=C(CCCC2=O)O1 4188615 ZYESQJVAXCFHCE-XMMPIXPASA-N 416.433 2.828 30 40 HFEB CC1=CC(=O)C2=C(C)C[C@H](OS(=O)(=O)c3ccccc3)[C@H]3[C@H](C)C(=O)O[C@@H]3[C@H]12 5723528 JNNHWIKHVVSJOP-ASEVCOPASA-N 402.468 2.804 30 40 HFEB O=C1/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(C(F)(F)F)=NN1c1ccccc1 16488442 MCACLQOLJYKMSW-BKUYFWCQSA-N 412.349 2.666 30 40 HFEB CN(CC(=O)Oc1ccc(Cl)c2cccnc12)S(=O)(=O)c1ccccc1C#N 29597886 CXAIXYMIYGLYGQ-UHFFFAOYSA-N 415.858 2.986 30 40 HFEB Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2F)c1 32504657 IDSNFQWHIPDLMI-SCQYRGFBSA-N 418.515 2.978 30 40 HFEB N#Cc1c(CCCNC(=O)Cc2noc3ccccc23)nn(-c2ccccc2)c1N 33022402 HWXGKVWBUHAXOM-UHFFFAOYSA-N 400.442 2.759 30 40 HFEB CC1CCN(S(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C#N)c3)cc2)CC1 222753213 ZMDYFQCPYQXZGI-UHFFFAOYSA-N 413.499 2.996 30 40 HFEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(I)c1O 408751209 XSYMNHQESXFAJT-SOFYXZRVSA-N 414.159 2.755 30 40 HFEB C#CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(C)c2)C1=O 408818323 XMHATTFEYSMVFV-XDHOZWIPSA-N 404.422 2.990 30 40 HFEB NS(=O)(=O)c1ccc(NN=C(C(=O)c2ccccc2)C(=O)c2ccccc2)cc1 1085380 GBTGVOGFOICYEL-UHFFFAOYSA-N 407.451 2.868 30 40 HFEB Cc1ccc(S(=O)(=O)OC[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1 3110792 CYSVPTYFLWVTRA-KRWDZBQOSA-N 409.529 2.862 30 40 HFEB NC1=C(C(=O)OCc2ccccc2)[C@@]2(C(=O)Nc3ccccc32)C2=C(CCCC2=O)O1 4188612 ZYESQJVAXCFHCE-DEOSSOPVSA-N 416.433 2.828 30 40 HFEB CCN(CC)c1ccc(N2/C(=N/C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 5242061 WSPKUMYEODQIFK-MYLWSRITSA-N 421.588 2.853 30 40 HFEB C[C@H](C(=O)/C=C1\NCCc2cc3c(cc21)OCCCO3)N1C(=O)c2ccccc2C1=O 5428393 YRTDJWYFZIMEBI-RMENWYJGSA-N 418.449 2.588 30 40 HFEB N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 6659979 BLIARWDFBKRXQB-GERDJBSHSA-N 404.300 2.508 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)cc1OC 20228163 NELQYFQTDZIUHP-HXUWFJFHSA-N 410.470 2.844 30 40 HFEB COC(=O)C1=C(C)N/C(=C\c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C1=O 58882573 JTVYTBSXFJCVGO-UNOMPAQXSA-N 406.438 2.973 30 40 HFEB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC#N)cc2)cc1 226086131 KVGXOZYZSJSEOM-UHFFFAOYSA-N 401.488 2.849 30 40 HFEB C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cc(C)cc(C)c3)cc2)C1 4559322 LMMJHXZQYLMBSF-SFHVURJKSA-N 421.497 2.976 30 40 HFEB C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@@H]2c1cc(OC)c(OC)cc1OC 4944627 DTKVTZDFFLJEGF-GFCCVEGCSA-N 417.487 2.558 30 40 HFEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C(F)(F)F)cc1)C1CC1 5321805 ZGFSRPCAKAXAFU-SDJGWGIBSA-N 404.435 2.717 30 40 HFEB O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccc(F)c2)/C1=C(\O)c1ccco1 6813517 OEIQYZWPUWHCRS-WOOAAIBNSA-N 414.433 2.563 30 40 HFEB CCOC(=O)c1c(NC(=O)COc2ccc(C#N)cc2)sc(C(=O)OC)c1C 12798859 MQFIDEWQXXCCFI-UHFFFAOYSA-N 402.428 2.909 30 40 HFEB CCC(=O)N[C@@H]1CCCN(CC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)C1 58306296 FTEJVKIRYCOAHF-GOSISDBHSA-N 407.518 2.895 30 40 HFEB N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 101314468 BLIARWDFBKRXQB-GWCPFFAYSA-N 404.300 2.508 30 40 HFEB O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccco1 102531890 MWWSUUYJHHWIIS-GHNGSUTGSA-N 422.397 2.896 30 40 HFEB C#CCOc1ccc(/C=C2/SC(=O)N(CC#C)C2=O)cc1I 409048397 SUQAMGGIMVZXJW-GXDHUFHOSA-N 423.231 2.973 30 40 HFEB COc1cc(/C=N/NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O 955447 AIHGUERSCNMINM-CIAFOILYSA-N 411.487 2.519 30 40 HFEB COc1ccc(-n2c(N)c(C#N)c3nc4cc([N+](=O)[O-])c([N+](=O)[O-])cc4nc32)cc1 9144893 NAKPKURUAPALDM-UHFFFAOYSA-N 405.330 2.853 30 40 HFEB CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(Cl)ccc2C#N)cc1 12852362 JRLBPXAJIKEJSY-UHFFFAOYSA-N 405.863 2.673 30 40 HFEB N#Cc1c(SCC(=O)N2CCOCC2)nc(N2CCCCC2)c2c1CCCC2 20588662 VDISEMMWGRFZBQ-UHFFFAOYSA-N 400.548 2.773 30 40 HFEB CN(C)c1ccc(-n2c(SC/C(O)=N/c3ncn[nH]3)nc3ccccc3c2=O)cc1 33175315 GPKCOSZFTFOPPI-UHFFFAOYSA-N 421.486 2.950 30 40 HFEB C[C@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCCN(C)C)o3)cc2)C1 36627922 INQVLAQVFUHPAB-HNNXBMFYSA-N 417.535 2.607 30 40 HFEB CCN(CC)c1ccc(N2/C(=N/C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 5204648 PTNFQYGSXNNQOE-BPNFLLTHSA-N 407.561 2.544 30 40 HFEB C=CCn1cc(CN2CCN(c3ccccc3[C@H](O)c3nccn3C)CC2)c(C)n1 12143378 KNUOXUHNHPCQMX-QFIPXVFZSA-N 406.534 2.515 30 40 HFEB C/C(=N/Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1cccs1 33733156 IVYRNMKHAPYYJH-ATVHPVEESA-N 410.477 2.513 30 40 HFEB C=CCNCC(=O)Nc1ccc(-c2nc3cc(NC(=O)CNCC=C)ccc3o2)cc1 36646482 UWQZRZUXIFGRDP-UHFFFAOYSA-N 419.485 2.923 30 40 HFEB C=C(C)CN1C(=O)[C@]2(N[C@H](C)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)c2ccccc21 96299596 KNTDJJMNRXBLGP-DRKJMRBYSA-N 401.466 2.602 30 40 HFEB C=CCOc1cccc(NC(=O)[C@H](C)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)c1 220413565 XURUJLSWKUCFQH-AWEZNQCLSA-N 419.459 2.953 30 40 HFEB O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C/C=C/c1ccccc1 5163339 PGNNQEFAQUPWER-KCHOUBKZSA-N 416.459 2.727 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2)cc1 5799900 DVBBCUZOEFHBDA-NHFXJNLRSA-N 410.470 2.687 30 40 HFEB CCN(CC)S(=O)(=O)c1cc(NCC(=O)Nc2cccc(C#N)c2)ccc1C 7973255 AIEOINGXXHKKHM-UHFFFAOYSA-N 400.504 2.948 30 40 HFEB C=CCn1c(SCc2cc(=O)n3nc(CC)sc3n2)nc2ccccc2c1=O 8770539 YSHIPQSCBLMUEC-UHFFFAOYSA-N 411.512 2.902 30 40 HFEB C[C@@H](NC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1)/C(O)=N/c1ncn[nH]1 95482711 NBNPDBVFDIOJHH-SNVBAGLBSA-N 412.281 2.620 30 40 HFEB COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc(Br)c1O 100199344 GLYSNSDSEJUSBR-YWMOSIGRSA-N 417.259 2.550 30 40 HFEB C#CCn1/c(=N/C(=O)[C@@H]2COc3ccccc3O2)sc2cc(OC)c(OC)cc21 101035745 YMTGSHZEDLQLHS-ZREAOVPFSA-N 410.451 2.621 30 40 HFEB CCOc1cc(/C=N\NC(=S)N/N=C\c2ccc(O)c(OCC)c2)ccc1O 104372763 QSOKKSJVYIWIOP-ACXSEBCSSA-N 402.476 2.727 30 40 HFEB COc1ccc([N+](=O)[O-])cc1N=C[C@@H]1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O 408535379 NVWNUWCRHHROIX-CYBMUJFWSA-N 416.777 2.858 30 40 HFEB Brc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)o1 408727809 SEEWUUJDNOLQAA-WOJGMQOQSA-N 406.288 2.874 30 40 HFEB O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccc(F)c2)/C1=C(\O)c1ccco1 6813513 OEIQYZWPUWHCRS-LFVOPCPISA-N 414.433 2.563 30 40 HFEB O=C(COc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1 9449108 GISAZCXDKSHNHE-OVGZCAFISA-N 420.487 2.506 30 40 HFEB COc1cc(/C=C2\Oc3c(ccc(OS(C)(=O)=O)c3C)C2=O)cc(OC)c1OC 11866188 ISVQTYDKLJLPQJ-NVNXTCNLSA-N 420.439 2.975 30 40 HFEB biogenic CC1(C)Cc2c(C#N)c(OCC(=O)NC[C@@H]3CCCO3)nc(-c3ccco3)c2CO1 12324289 WULYJCLUHCSQHT-AWEZNQCLSA-N 411.458 2.739 30 40 HFEB Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccccc1F 13691893 SEXWGFVPYRCVPU-IBGZPJMESA-N 414.481 2.706 30 40 HFEB O=C(Cc1ccccc1)N[C@H](C(=O)O)[C@H](O)c1ccc(/N=C\c2ccccc2O)cc1 16478602 YHIUHAZYYVUUBO-VUNVKCIYSA-N 418.449 2.988 30 40 HFEB COCCNC(=O)c1ccc2c(=O)n(-c3cc(C)cc(C)c3)c(SCC#N)nc2c1 17011026 UUBKRZQIIZUQFA-UHFFFAOYSA-N 422.510 2.994 30 40 HFEB N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)c2cnc3ccccc3n2)CC1 40080510 UNIWIUUALPSYTH-UHFFFAOYSA-N 400.398 2.712 30 40 HFEB C=CCN(Cc1ccc(Cl)s1)C(=O)CNC1=NS(=O)(=O)c2ccccc21 40162205 TXLWPUDZKGAXRE-UHFFFAOYSA-N 409.920 2.655 30 40 HFEB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccccn5)CC4)[C@H]3[C@@H]3O[C@]132 100743670 YANBBNCTKQYYBJ-PTNQBRBISA-N 411.546 2.729 30 40 HFEB biogenic COC(=O)c1ccc(C)c(/N=C\[C@H]2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)c1 408756386 ZIRABVOTEKWOJU-VBHHZLGVSA-N 409.467 2.856 30 40 HFEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cccc(Oc2ccc([N+](=O)[O-])cn2)c1 409408266 XDKFEDKMRYCUJJ-KODHJQJWSA-N 404.382 2.923 30 40 HFEB O=c1[nH]c2cc3c(cc2cc1/C=N/Nc1nnc2c(n1)[nH]c1ccccc12)OCCO3 8768094 AZGLIKBTJZIVGB-LSHDLFTRSA-N 413.397 2.565 30 40 HFEB CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1 9240651 QSVLWDMYTHXSGI-TWWIOWFMSA-N 417.350 2.707 30 40 HFEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC[C@@H]2CCCO2)c1 12898432 FWBJFMTWSABJDY-IBGZPJMESA-N 400.500 2.977 30 40 HFEB C=CCn1c(COc2ccccc2F)nnc1S[C@@H](C)C(=O)NC[C@@H]1CCCO1 32946262 BVWRCAWXDOFYEH-GJZGRUSLSA-N 420.510 2.958 30 40 HFEB C=CCn1c(COc2ccccc2F)nnc1S[C@H](C)C(=O)NC[C@H]1CCCO1 32946265 BVWRCAWXDOFYEH-HUUCEWRRSA-N 420.510 2.958 30 40 HFEB CC(=O)Nc1ccc(C(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)cc1 33040686 KOCCKXJCXJGKDR-UHFFFAOYSA-N 402.458 2.647 30 40 HFEB C=CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 224790633 VBEMTDZJKVFDBQ-UHFFFAOYSA-N 420.443 2.836 30 40 HFEB C=CCNC(=O)CCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]12 604418989 CSTITTBBHJGGGC-OAQYLSRUSA-N 421.453 2.511 30 40 HFEB CCOC(=O)[C@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccco1 812548 LTJDXVTVFBFOIU-VQIMIIECSA-N 403.456 2.970 30 40 HFEB CC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccccc1 1181938 YTYKDAIYPXEGAF-FBHQFGEZSA-N 417.534 2.890 30 40 HFEB C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1ccccc1 2742810 HVVHXKFGCNLYFG-UHFFFAOYSA-N 405.487 2.988 30 40 HFEB CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1cccc(I)c1 3535238 QNONIMMBTSXSHA-OAHLLOKOSA-N 400.216 2.502 30 40 HFEB C=CCSc1nnc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)s1 12888144 JVGWWJAVXORUJJ-SNVBAGLBSA-N 410.546 2.779 30 40 HFEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccn2)cc1 13549838 DMHUQSNLLFVPQU-OAQYLSRUSA-N 421.497 2.691 30 40 HFEB O=[N+]([O-])c1cc(S(=O)(=O)NCc2ccco2)ccc1N/N=C/c1ccccn1 17125981 BQMOAICCXBJMCA-YBFXNURJSA-N 401.404 2.507 30 40 HFEB CN1/C(=C\C(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)C(C)(C)c2ccccc21 17949375 RLQACIVVZVSVOZ-SYHQVDNTSA-N 424.497 2.585 30 40 HFEB Cc1ccccc1N1/C(=N\C(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101312088 QUQRGKHJZGFHOJ-UGJKGHESSA-N 418.515 2.978 30 40 HFEB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(CC#N)cc2)cc1C 226058026 GHTIOCFHZVTYRA-UHFFFAOYSA-N 401.488 2.719 30 40 HFEB N#Cc1c(NC(=O)Cn2nnc3sc4c(c3c2=O)CCCC4)sc2c1CCC2 1784851 JFBARZSZCDBWTQ-UHFFFAOYSA-N 411.512 2.792 30 40 HFEB COc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C\c3ccc(F)cc3F)NC2=O)cc1 9662125 IVHLANISPIYDAD-CPHRPENTSA-N 418.425 2.924 30 40 HFEB C=CCNC(=O)N1CC[C@H]2CC(=O)N(CCc3cccc(OC)c3OC)CC[C@H]2C1 15672737 BIXODWGOQYAWSB-OALUTQOASA-N 415.534 2.702 30 40 HFEB biogenic,in-vitro CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 101312211 BTWYQMBYOICNAT-BLCHQYFCSA-N 417.350 2.851 30 40 HFEB CS(=O)(=O)N(CCCC(=O)Nc1ccc(CC#N)cc1)c1cccc([N+](=O)[O-])c1 222362165 BVXMJCZNHNLOCE-UHFFFAOYSA-N 416.459 2.846 30 40 HFEB COc1cc(=O)oc(/C(C)=C/[C@](C)(O)[C@H](O)/C(C)=C/[C@]2(C)O[C@H](C)[C@]3(C)O[C@@H]23)c1C 252515235 HYVHGKDHDRBYPY-LLYKWRBFSA-N 420.502 2.753 30 40 HFEB biogenic,in-vitro CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 608283 ITRJWOMZKQRYTA-AZAFNYDCSA-N 402.487 2.561 30 40 HFEB biogenic C#CCOc1c(I)cc(/C=C2/SC(=O)NC2=O)cc1OC 3769678 LAOLNMAZHPZGDI-YRNVUSSQSA-N 415.208 2.636 30 40 HFEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 5576830 WHLDLSSCVXFUHW-WOOAAIBNSA-N 409.442 2.968 30 40 HFEB CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 12812281 PDWHNHFUFHBKHY-WAIKUNEKSA-N 413.518 2.795 30 40 HFEB COc1ccc(-n2c(SC/C(O)=N/c3ncn[nH]3)nc3ccccc3c2=O)cc1 33175331 WECUUDHNJWXXGX-UHFFFAOYSA-N 408.443 2.893 30 40 HFEB CN(Cc1cccc(C#N)c1)CN1C(=O)N[C@](c2ccccc2)(C(F)(F)F)C1=O 58431773 ANMPWSBZJWZKDA-IBGZPJMESA-N 402.376 2.957 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)cc1F 102734966 TXMAWPFDHYJIAR-LFVOPCPISA-N 416.424 2.957 30 40 HFEB O=C(O)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-] 102864446 NLGVHAZPJYYSMX-SELCWUDQSA-N 410.382 2.881 30 40 HFEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1N=Cc1cccc(I)c1 408918375 JSRVZBZGVHNOBG-YZXKGSGOSA-N 418.234 2.678 30 40 HFEB C=CCOc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)c1 408939440 SNYNWJLZRZIZAO-AQTBWJFISA-N 406.394 2.704 30 40 HFEB Cc1nc(Nc2nc(C(=O)N(C)CCC#N)cs2)cc([C@H]2CCCN(CC#N)C2)n1 585294149 OUAAETVCCVREIC-HNNXBMFYSA-N 424.534 2.674 30 40 HFEB Cc1nnc(N2CCC(OCC#CCN3CCN(c4ccccc4)CC3)CC2)s1 1889136035 FKMFNTIIYMAUNN-UHFFFAOYSA-N 411.575 2.658 30 40 HFEB COC(=O)C1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)OCC(C)C)CC1 2261773 BQGSBXGPNMECGV-MRXNPFEDSA-N 410.474 2.826 30 40 HFEB COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@H](c2cccc(OC)c2)N2NN=NC2=N1 3634070 QQKKNHHUFWEAGP-SFHVURJKSA-N 405.414 2.912 30 40 HFEB CCN(CC)c1ccc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c(O)c1 4868330 XCQZIOROILBIID-XDHOZWIPSA-N 406.464 2.767 30 40 HFEB CCN(CC)c1ccc(N2/C(=N/C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1 5242037 WSPKUMYEODQIFK-HFJCDAHVSA-N 421.588 2.853 30 40 HFEB CCOC(=O)COc1ccccc1/C=N/Nc1nnc2c3ccccc3n(C)c2n1 5393396 ZSDSCAZZBMEFTM-WSDLNYQXSA-N 404.430 2.904 30 40 HFEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1)c1ccccc1 6670127 HNPWWOKSGNFWTM-HFJCDAHVSA-N 400.525 2.640 30 40 HFEB C=C(C)Cn1c(=O)c2c(nc3n2[C@@H](C)C(C)=NN3Cc2ccc(F)cc2)n(C)c1=O 10336244 OWVTVXFAVFHGOO-AWEZNQCLSA-N 410.453 2.569 30 40 HFEB N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCCc3ccccc32)CC1 12885535 ZDORZLGWYOZRFS-UHFFFAOYSA-N 409.511 2.938 30 40 HFEB CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F 32635004 NKFFFULCVZMTKU-OXLCNLPBSA-N 421.313 2.600 30 40 HFEB CC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)cc1 33784610 ZDIRIYSGWIEJBP-UHFFFAOYSA-N 424.482 2.960 30 40 HFEB COc1ccc(N2/C(=N\C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 102659097 XPAKYDGYMHSJPD-ZNWLFMFGSA-N 408.545 2.877 30 40 HFEB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(C#N)c2)C1 222548397 SMWOXJVRPAWCKX-QGZVFWFLSA-N 413.499 2.915 30 40 HFEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 12521214 HQEDJKSYXKRBRV-CQSZACIVSA-N 423.454 2.555 30 40 HFEB N#CCc1ccc(OC[C@H](O)Cn2cnc3ccc(Br)cc3c2=O)cc1 14187052 JKFAQYTXBCMDET-OAHLLOKOSA-N 414.259 2.665 30 40 HFEB COc1cc2nc(SCC#N)n3nc(CCn4nc(C)cc4C)nc3c2cc1OC 20216205 RKXQSCVMDSUISZ-UHFFFAOYSA-N 423.502 2.966 30 40 HFEB Cc1ccc(S(=O)(=O)N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)c(C)c1 30595812 UDZXTBDDFBPYDY-UHFFFAOYSA-N 412.471 2.934 30 40 HFEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)cc1 101288257 ICCPLNHHYJLOFZ-YDJIHCHBSA-N 407.470 2.630 30 40 HFEB CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccc3c(c2)OCCO3)nc1 7986210 AOBAOEGIJPXWFZ-KGENOOAVSA-N 404.492 2.719 30 40 HFEB NS(=O)(=O)c1ccc(-c2ccc(/C=N\NC(=S)Nc3ccccc3)o2)cc1 16777027 RJFHQANEPMMOCU-NDENLUEZSA-N 400.485 2.915 30 40 HFEB CC(=O)Nc1cccc(-n2cnnc2SCC(=O)[C@H](C#N)c2nc(C)cs2)c1 23076590 BTFWDNNEFNOHGT-HNNXBMFYSA-N 412.500 2.959 30 40 HFEB CCOc1ccc(NC(=O)CN(C)C/C(O)=N/c2nnc(C)s2)cc1OCC 32892711 DXUUKUHLTDLMPP-UHFFFAOYSA-N 407.496 2.802 30 40 HFEB CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 36638574 RKZWEUWGSHBQRV-HZFKJDQGSA-N 400.953 2.983 30 40 HFEB N=C1C=CC2=CC(S(=O)(=O)O)=CC(=O)C2=C1NNc1ccccc1C(F)(F)F 38613437 UCAWAPUAEYCXET-UHFFFAOYSA-N 411.361 2.746 30 40 HFEB CN(C)/C=C/C(=O)c1cccc(OCCN2CCN(C(=O)OC(C)(C)C)CC2)c1 44676236 USLAIYKMCDOXCD-MDZDMXLPSA-N 403.523 2.876 30 40 HFEB CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2Cl)[C@H](C#N)C1 79017719 HFVJEVJXOGLNNC-GFCCVEGCSA-N 403.863 2.613 30 40 HFEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cccc(I)c1)[C@H]1C=C[C@H]2CC1 105644741 NUUXZUUVOKDGJA-YCJUXAPISA-N 406.223 2.822 30 40 HFEB CC(C)C[C@H](C(=O)OCC(=O)Nc1cccc(C#N)c1)N1C(=O)c2ccccc2C1=O 6078505 OGSYDMFMXNBKIC-LJQANCHMSA-N 419.437 2.751 30 40 HFEB COc1ccc(N2/C(=N/C(=O)Cc3cccs3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 9580311 MXDMKNDWVVCBHO-MKRGEVTBSA-N 422.553 2.601 30 40 HFEB N#Cc1ccc(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1 10510533 SRXRMUVNEMPNLX-UHFFFAOYSA-N 415.379 2.870 30 40 HFEB Cc1ccccc1/C=C1\Oc2c(ccc3c2CN([C@H]2CCS(=O)(=O)C2)CO3)C1=O 12442599 ATUAOKHXHXXBEH-OBLBUWMUSA-N 411.479 2.950 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1C 17138242 TUBIFZFDGUOPJM-FQEVSTJZSA-N 409.486 2.929 30 40 HFEB biogenic N#Cc1ccccc1-c1ccccc1C(=O)N1CCN(CC(=O)N2CCCC2)CC1 35338697 XDGHNJVBKSFMQC-UHFFFAOYSA-N 402.498 2.605 30 40 HFEB O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]2C(=O)N1/N=C/c1cccc(I)c1)C31CC1 100058469 MCEBTRGRRDPGCD-DBZNJLBHSA-N 418.234 2.822 30 40 HFEB CCN(CC)c1ccc(N2/C(=N\C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1 101319224 WSPKUMYEODQIFK-CQOSDQHZSA-N 421.588 2.853 30 40 HFEB CC(=O)OCC(=O)C1=CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C 118912929 YXASFOVLXBFEEU-LKVAYOKUSA-N 420.452 2.974 30 40 HFEB N#CCN1CCC[C@H]1c1ccnc(Nc2nc(C(=O)NCc3ccccn3)cs2)n1 585293357 FMESORIFPPOGCD-KRWDZBQOSA-N 420.502 2.662 30 40 HFEB CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccccc2C#N)N2CCCC2)cc1 4330522 VUJGIJRWJMTUPG-OAQYLSRUSA-N 405.502 2.516 30 40 HFEB C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C)c1ccc(Cl)cc1 4713312 GQVFPYXMIVXARS-FSJBWODESA-N 402.886 2.959 30 40 HFEB CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1 5246526 JAGRPNCDBHGLMY-OVGZCAFISA-N 412.552 2.901 30 40 HFEB Cn1c(-c2c(N)n(Cc3cccnc3)c3nc(C#N)c(C#N)nc23)nc2ccccc21 9156352 DDUBZDSIKQPOSK-UHFFFAOYSA-N 405.425 2.754 30 40 HFEB C=CCOc1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)CC)c3ccccc3O2)c1 10009234 KEKTWCKWUIQCLC-IBGZPJMESA-N 402.472 2.807 30 40 HFEB Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(F)cc1 13720520 ULSKLGXIIKUOSA-LJQANCHMSA-N 414.481 2.706 30 40 HFEB N#CCCN(C(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)c1cccc(Cl)c1 14013377 RGXVDMFLTQBLBV-UHFFFAOYSA-N 412.789 2.791 30 40 HFEB O=C1Nc2ccccc2/C1=N/N=C1\NC(=O)[C@H](CC(=O)c2ccc(Cl)cc2)S1 16739613 BDDFWPWJKQVKLW-HNNXBMFYSA-N 412.858 2.857 30 40 HFEB COC[C@@H](O)CN1CCC(Nc2c(C#N)cnc3ccc(OC(F)F)cc23)CC1 89409728 IUTOAKSIZVTURL-HNNXBMFYSA-N 406.433 2.591 30 40 HFEB Cc1nc(CN2CC3(CCN(C(=O)Cc4ccc(C#N)cc4)CC3)CC2=O)cs1 2055796066 RTKVULKTOODDAT-UHFFFAOYSA-N 408.527 2.907 30 40 HFEB COCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(Br)cc1 2257267 UAGKENLLQHHHSZ-HNNXBMFYSA-N 422.275 2.930 30 40 HFEB C=CCNC(=O)COC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2)c1 3509975 AKOCPDTXLBECQB-UHFFFAOYSA-N 402.472 2.563 30 40 HFEB COC(=O)C(C(=O)CSc1nnc(-c2ccco2)n1C)=C1Nc2ccccc2N1 5862465 DGGBSLSIQGXPHX-UHFFFAOYSA-N 411.443 2.659 30 40 HFEB C=CCn1c(N2CCN(C(=O)CCC)CC2)nc2sc3c(c2c1=O)CCCC3 12389811 IHPGBKPJYMIRRL-UHFFFAOYSA-N 400.548 2.972 30 40 HFEB O=S(=O)(/N=C1\CCCCCN1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 13040569 HHLGKYSGTHEOKD-UHFFFAOYSA-N 407.517 2.738 30 40 HFEB Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccncc1 13731698 RCAJYVWDTWQJRM-LJQANCHMSA-N 403.442 2.605 30 40 HFEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@@H]3c2ncc[nH]2)cc1OC 18197119 AJJLIVZHYKPYQU-PIGZYNQJSA-N 407.430 2.814 30 40 HFEB CC(=O)Oc1ccc(Br)cc1C=Nn1c(O)nc2ccccc2c1=O 409355871 FAHLANKAQKDBDN-UHFFFAOYSA-N 402.204 2.672 30 40 HFEB O=C(CCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)ON1C(=O)CCC1=O 1777699015 CFQHVJJWCDJMLI-UHFFFAOYSA-N 416.433 2.711 30 40 HFEB CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(C)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 4687761 QQNPKADHMMJIPE-HXUWFJFHSA-N 411.458 2.730 30 40 HFEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2OC)c1 5799909 HRVWORLLEVKHEZ-NHFXJNLRSA-N 410.470 2.687 30 40 HFEB CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(OC)cc1 32508369 XYVXMYKLFAPXFR-ZNWLFMFGSA-N 410.561 2.728 30 40 HFEB C[C@H](C(=O)NCC(F)(F)F)N(c1ccccc1)S(=O)(=O)c1cccc(C#N)c1 49580951 CJMLINFAXHLIPT-CYBMUJFWSA-N 411.405 2.821 30 40 HFEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1O 409073049 ONJKFUISATYZCJ-CXUHLZMHSA-N 423.381 2.704 30 40 HFEB Cc1c(Cl)c([N+](=O)[O-])nn1C/C(O)=N/c1c(C)n(C)n(-c2ccccc2)c1=O 682828 TUMCZHPQLCRPSU-UHFFFAOYSA-N 404.814 2.839 30 40 HFEB C=C1[C@H](C(=O)Nc2ccc3c(c2)OCCO3)[C@H]1C(=O)Nc1ccc2c(c1)OCCO2 858521 SNOSXSLMEBRNQD-PMACEKPBSA-N 408.410 2.608 30 40 HFEB N#CCCN(Cc1ccco1)C(=O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1 14019784 RKOKIIBCBFXHPQ-UHFFFAOYSA-N 407.474 2.502 30 40 HFEB Cc1cccc(C(=O)N[C@H](C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)C(C)C)c1 23437454 DTKBNALGAHONJD-QHCPKHFHSA-N 418.541 2.966 30 40 HFEB C[C@@H](CCc1ccco1)NC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1 32768660 IRHYLKXJSAUBOY-INIZCTEOSA-N 415.515 2.689 30 40 HFEB C[C@@H]1C[C@H](NC(=O)CCCC(=O)Nc2ccccc2C#N)C(=O)N1c1ccccc1 89920110 YFRVMJUGUFKBOV-UZLBHIALSA-N 404.470 2.977 30 40 HFEB CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1cccc(OC)c1 102617235 DFMPCQGGWDACQK-UOOAFGRTSA-N 410.561 2.728 30 40 HFEB CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C\c1cc(Br)ccc1F)N2 102971313 QSNPIUKSLINPJA-XYOKQWHBSA-N 408.227 2.508 30 40 HFEB C=CCNc1nc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cs1 3567251 YIMSLSNEFQKQNK-UHFFFAOYSA-N 400.460 2.662 30 40 HFEB Cc1nc2ccc(C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)cc2nc1C 12677054 BUTUQSPJZLCGFT-UHFFFAOYSA-N 423.498 2.970 30 40 HFEB COc1ccccc1[C@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1CCN1CCOCC1 19569408 RWEWZCGNCJIHKD-NRFANRHFSA-N 422.481 2.606 30 40 HFEB C=CCNC(=O)c1cc(OC)c(OC)cc1N(Cc1ccccc1)S(C)(=O)=O 22253238 OJDGMWUGSIVLII-UHFFFAOYSA-N 404.488 2.586 30 40 HFEB COc1ccccc1OCC#CCNS(=O)(=O)c1ccc(Br)s1 90610439 MVGPJNYDNDERLK-UHFFFAOYSA-N 416.318 2.880 30 40 HFEB CN/C(=N/c1cccc(F)c1)S[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O 100567286 FAZFWPYPYMAQKL-HNNXBMFYSA-N 401.419 2.796 30 40 HFEB C/N=C1/S[C@H](CC(=O)Nc2sc3c(c2C(=O)OC)CC[C@@H](C)C3)C(=O)N1C 100896217 BUABPVFNCRGLRQ-HVCNFLPZSA-N 409.533 2.548 30 40 HFEB CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1 101300207 YALBQUNRRKSQPX-NNGLLJABSA-N 409.577 2.790 30 40 HFEB Cc1cccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 101312447 YQSNXQQWPQRUGG-QNWGQDPCSA-N 418.515 2.978 30 40 HFEB CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1cccc(OC)c1 102617229 DFMPCQGGWDACQK-YTLYVFJMSA-N 410.561 2.728 30 40 HFEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc3c(cc2OC)OCO3)S1 409086791 WWZIAERDHFHELC-NVNXTCNLSA-N 419.455 2.772 30 40 HFEB Cc1cccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(C)CC2)c1 2401911 DFPHCQAJCQZJJV-FQEVSTJZSA-N 421.526 2.729 30 40 HFEB COCCCNc1oc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)nc1C#N 12421085 IXWWNYGOXFGMBB-UHFFFAOYSA-N 404.492 2.836 30 40 HFEB Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Cl)c2)c(C)n1 13690632 VXQZXHFGRAXTBL-SFHVURJKSA-N 414.893 2.887 30 40 HFEB CCC/C(C)=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl 17209616 QZMTVTFBCNSLSL-WSDLNYQXSA-N 402.886 2.723 30 40 HFEB C=CCNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2cc(Cl)ccc2O1 64986098 QDFJYLWFSZVBAG-GOSISDBHSA-N 406.891 2.907 30 40 HFEB Cc1c(C(=O)NC(C)C)nnn1-c1cccc2c1CCN(c1ncccc1C#N)C2 71889488 WKIMJLHOISWGJL-UHFFFAOYSA-N 401.474 2.543 30 40 HFEB CCCC[C@@H](ON=C(C)C)C(=O)NCc1cccc(OCCN2CCOCC2)c1 96003963 OUKJMDUIMHVAOO-OAQYLSRUSA-N 405.539 2.985 30 40 HFEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 101306613 PKBFLIZPVDIMDM-LNQCCUSDSA-N 418.515 2.665 30 40 HFEB COc1ccccc1N(CCCC(=O)Nc1ccc(CC#N)cc1)S(C)(=O)=O 222579586 OHFNHEPTMSMRNL-UHFFFAOYSA-N 401.488 2.946 30 40 HFEB COCC/N=C(\O)CN(C(=O)CCC(=O)Nc1cc(C)on1)c1cccc(C)c1C 4411409 PPPWARJGCYQMPW-UHFFFAOYSA-N 416.478 2.955 30 40 HFEB O=C(Cc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1 5245182 DELVCKXWRIXGFZ-OVGZCAFISA-N 404.488 2.670 30 40 HFEB C(CO[C@@H]1C[C@@H]2C[C@H]1[C@H]1C[C@H]3O[C@@H]3[C@H]21)OCCO[C@@H]1C[C@@H]2C[C@@H]1[C@H]1C[C@H]3O[C@@H]3[C@H]21 100469050 ZROAIKXZQNYQCC-NGFQYGAQSA-N 402.531 2.660 30 40 HFEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn(CCCO)c(=N)c32)cc1 101098851 JRLUOQRCBNOAFK-GOSISDBHSA-N 409.486 2.921 30 40 HFEB CC[C@@H](C(=O)Nc1ccc(CC#N)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222520335 CPFUIAPZWLOYLY-SFHVURJKSA-N 416.459 2.844 30 40 HFEB CCCCCCCC(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)C3=C(C[C@H]12)C[C@]1(C=CC(=O)O1)OC3 1772591220 MAMKXVGTGQZKBP-XHBDVGQISA-N 416.470 2.963 30 40 HFEB C=CCn1c(SCC2=C(C(=O)OCC)[C@H](C)NC(=O)N2)nnc1-c1ccoc1C 6942706 JGMAVBRCLFADTH-NSHDSACASA-N 417.491 2.643 30 40 HFEB COc1ccccc1[C@H]1C(C(=O)c2c(C)n[nH]c2C)=C(O)C(=O)N1CCCN(C)C 13730597 NRWCWPSIYPQVIP-IBGZPJMESA-N 412.490 2.565 30 40 HFEB CC(=O)c1ccc(NC(=O)/C(CC(=O)/C=C/c2ccccc2)=N/NC(N)=S)cc1 17216027 VAXAVVZQELEXOO-WNLZPUCHSA-N 408.483 2.690 30 40 HFEB COc1ccc(OC)c([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)c1 20264063 KEMAPWJIWRLBEJ-SFHVURJKSA-N 416.499 2.905 30 40 HFEB CN1CCO[C@@H](CN(CCOc2cccc(C#N)c2)CCOc2cccc(C#N)c2)C1 69899155 UVPCMYUYPFTICS-XMMPIXPASA-N 420.513 2.520 30 40 HFEB O=C(COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)Nc1ccccc1 409403896 JJXFCHSOANHRLI-KLDKWKSESA-N 415.449 2.845 30 40 HFEB Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(C)CC2)cc1 2371729 QKFVDJHLDMXKTN-FQEVSTJZSA-N 421.526 2.729 30 40 HFEB COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)c(OC)c1 4311192 PBYPPGHMPQABBZ-NHFXJNLRSA-N 410.470 2.687 30 40 HFEB COc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)cc1OC 5020817 OODFTWQBWRZYAX-XBXARRHUSA-N 411.370 2.679 30 40 HFEB Cc1cccn2c(=O)c3cc(C#N)c(=O)n(-c4ccccc4Br)c3nc12 6809410 XOTSZBDTQHSNRP-UHFFFAOYSA-N 407.227 2.941 30 40 HFEB N#Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4c3oc3ccccc34)CC2)cc1 12768463 IGLRWNFUWZTDKG-UHFFFAOYSA-N 419.466 2.759 30 40 HFEB COC(=O)[C@]1(O)C(C(=O)c2ccccc2)=C(O)C(=O)N1c1cccc2ccccc12 19153162 CULUFMKLFMSJLO-HSZRJFAPSA-N 403.390 2.743 30 40 HFEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1 102608783 NDMPSFRILPXNJM-FBILQTODSA-N 422.478 2.809 30 40 HFEB Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)c(C)n1 102740400 YWHDMLCJNLYYOX-HVESIFNPSA-N 400.504 2.528 30 40 HFEB CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 103730112 ZLOBOLRMSPLYPO-XRNNBIEOSA-N 408.423 2.597 30 40 HFEB N#Cc1ccc(C(=O)OCC(=O)Nc2cccc(I)c2)cc1 3295942 NQRNKTJJDCNSLZ-UHFFFAOYSA-N 406.179 2.958 30 40 HFEB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3sccc3C#N)CC2)cc1 7599976 ISFFOZAMTLOYKH-UHFFFAOYSA-N 405.501 2.668 30 40 HFEB C=CCN1C(=O)c2ccc(C(=O)N[C@H](CC(=O)OC)c3ccc(C)cc3)cc2C1=O 24970893 MAQPGXMSEONHRA-LJQANCHMSA-N 406.438 2.811 30 40 HFEB C=CCn1c(=S)n(CN2CCN(c3ncnc4c3cnn4C)CC2)c2ccccc21 26554356 SDAKLRHALLOYHU-UHFFFAOYSA-N 420.546 2.815 30 40 HFEB C=CCNC(=O)CCc1c(C)nc2cc([C@H]3CCN(C(=O)C(C)(C)C)C3)nn2c1C 72369632 YACBMBYPLIYZSW-KRWDZBQOSA-N 411.550 2.943 30 40 HFEB C=CCNC(=O)c1cc2c(=O)n3cc(C)ccc3nc2n(CCc2ccccc2)c1=N 100627194 XABQJKUNDQQBQV-UHFFFAOYSA-N 413.481 2.596 30 40 HFEB CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccco1 812549 LTJDXVTVFBFOIU-LPHOPBHVSA-N 403.456 2.970 30 40 HFEB CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 4083877 KYJGQLUNABFGGK-RPPPWEFESA-N 416.514 2.519 30 40 HFEB in-vitro CCOc1ccc(/C=C2\NC(=S)N(/C=C3/C(=O)Oc4ccccc4C3=O)C2=O)cc1 5851674 WOXYIOOGPNCFDA-MWRVCLGJSA-N 420.446 2.829 30 40 HFEB O=c1c2ccccc2[nH]c(=S)n1-c1cccc(S(=O)(=O)/N=C2/CCCN2)c1 20937438 FBWPRUQPIGRHHA-UHFFFAOYSA-N 400.485 2.519 30 40 HFEB COc1ccc(NC(=O)Cn2c(-c3ccc(F)cc3)ncc(C#N)c2=O)cc1OC 33171533 KQHPROHZTTUABJ-UHFFFAOYSA-N 408.389 2.577 30 40 HFEB CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12C(=O)Nc1c(C)cc(C)cc12 85425683 DPHHUBRDWAEOJS-HSZRJFAPSA-N 410.470 2.900 30 40 HFEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)cc1 101288258 ICCPLNHHYJLOFZ-NHFXJNLRSA-N 407.470 2.630 30 40 HFEB CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3C 118934926 ZWFSSTRQQHGWAU-ZFEPTNOJSA-N 418.530 2.598 30 40 HFEB CCO/C(C)=N/n1c2nc3ccccc3nc2c2c(=O)n(C[C@@H]3CCCO3)c(C)nc21 5066375 XNAINMDVOLFLBG-IXORVSQSSA-N 420.473 3.000 30 40 HFEB C[C@@H]1CCCN(CC(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)C1 6882137 RPYFCYSFJFRCIF-MRXNPFEDSA-N 406.552 2.608 30 40 HFEB N#Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 9961904 DBNMNDRLWPYIBT-UHFFFAOYSA-N 423.416 2.724 30 40 HFEB N#Cc1ccc(CN2CCN(C(=O)CCc3nc(-c4cccs4)no3)CC2)cc1 23438457 GVKRAYLBBZJCJP-UHFFFAOYSA-N 407.499 2.947 30 40 HFEB C=CCN1C(=O)[C@@]2(N[C@@H](CC(C)C)[C@H]3C(=O)N(CCCC)C(=O)[C@H]32)c2ccccc21 36034665 CCPFXTOFIDHMBG-QLBZUPSYSA-N 409.530 2.834 30 40 HFEB COCCN(C)C(=O)c1csc(Nc2cccc(C3CCN(CC#N)CC3)n2)n1 585294721 UUTMWMPYCCRMMF-UHFFFAOYSA-N 414.535 2.703 30 40 HFEB C=CCOc1ccccc1/C=c1\sc2nc(-c3ccc(OC)c(OC)c3)nn2c1=O 2389879 ACKUKQVECZXWFP-UYRXBGFRSA-N 421.478 2.948 30 40 HFEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1)c1ccccc1 6670129 HNPWWOKSGNFWTM-ZEYQEJGOSA-N 400.525 2.640 30 40 HFEB Cc1nc(SCC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)c(C#N)c(C)c1C 6980725 LKNGHACKVQBJGC-KRWDZBQOSA-N 421.588 2.929 30 40 HFEB C=CCNC(=O)[C@@H](C)OC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1 7838799 WNJLMNNENMPRIX-MRXNPFEDSA-N 416.499 2.668 30 40 HFEB COc1ccc([C@H]2[C@@H](C(N)=O)N3C=Cc4ccccc4[C@@H]3C2(C#N)C#N)cc1OC 35828584 PIHDTVDPNVAXPG-PCCBWWKXSA-N 400.438 2.716 30 40 HFEB CCCn1nc([N+](=O)[O-])c([C@H](C#N)c2nc3cc([N+](=O)[O-])ccc3o2)c(Cl)c1=O 3224729 SUHXNVKEIUFWGP-VIFPVBQESA-N 418.753 2.920 30 40 HFEB N#CCn1c(CSc2nnc(-c3ccc4c(c3)OCO4)o2)nc2ccccc2c1=O 3307874 UQNKTIMCDWBZRI-UHFFFAOYSA-N 419.422 2.991 30 40 HFEB COc1ccccc1/N=C1\S[C@H](CC(=O)Nc2ccc(C(=O)O)cc2)C(=O)N1C 4957294 OHLIJWCODYIMHI-BLRPHQBRSA-N 413.455 2.984 30 40 HFEB COC(=O)C1=C(C(=O)c2ccc(Cl)cc2)[C@@H](c2ccc(O)c(OC)c2)NC(=O)N1 9302665 AHAHVOALNSQSJC-MRXNPFEDSA-N 416.817 2.718 30 40 HFEB COc1cc(/C=N\c2ccc(O)cc2)ccc1OC(=O)C[C@H]1SC(=O)NC1=O 18128455 XKZHTSIJARHMQG-HSGPEQJXSA-N 400.412 2.799 30 40 HFEB C=CCN1CCN([C@H](c2ccc(F)cc2)c2nnnn2Cc2ccc(OC)cc2)CC1 19556052 AZPTWGBEKLAHHP-JOCHJYFZSA-N 422.508 2.762 30 40 HFEB C=CCn1c(S[C@@H](C)C(=O)N2CCN(CC)CC2)nc2cc(Cl)ccc2c1=O 25784406 NQWPRIGCFWPWKR-AWEZNQCLSA-N 420.966 2.881 30 40 HFEB C=CCn1c(SCCCOc2ccc(OC)cc2)nnc1[C@H]1CCS(=O)(=O)C1 29591380 GAHTWOJYDWUFKP-HNNXBMFYSA-N 423.560 2.936 30 40 HFEB O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F)c1ccccc1 32634778 AEXCZVSWPDVSJB-WYTBLWCZSA-N 408.451 2.880 30 40 HFEB COc1ccc(-c2nc(SCC(=O)N[C@H](C)c3ccco3)[nH]c(=O)c2C#N)cc1 32882998 BFJUXAGOGRZQOS-GFCCVEGCSA-N 410.455 2.880 30 40 HFEB N#Cc1cnn(-c2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)c1N 57964238 SQODTUKBUQDSQK-UHFFFAOYSA-N 400.486 2.721 30 40 HFEB CCN(CCC#N)CC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1 72308431 GVBZMDAYCMXTJO-UHFFFAOYSA-N 400.504 2.686 30 40 HFEB C=CCN1C(=O)/C(=c2\sc3nc(-c4cccc(Cl)c4)nn3c2=O)c2ccccc21 3637465 QODIMJRVZZZKIF-MSUUIHNZSA-N 420.881 2.922 30 40 HFEB CCOC(=O)[C@@H]1CCCN(CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)C1 9049423 VFTZYHPQFUFYMK-QGZVFWFLSA-N 412.490 2.832 30 40 HFEB COc1ccccc1-c1noc(CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)n1 14250299 AJATZKLOYPQRMQ-OAQYLSRUSA-N 403.398 2.584 30 40 HFEB CCOC(=O)c1c(NC(=O)C[C@@H]2S/C(=N\C)N(C)C2=O)sc2c1CC[C@@H](C)C2 17297491 KQIXCFROECSWIJ-NDSHPZHDSA-N 423.560 2.938 30 40 HFEB CC1(C)[C@@H](C(=O)O)CC[C@]1(C)/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O 36056597 SRVFKTQXNGPLQT-SDISAEOBSA-N 408.367 2.883 30 40 HFEB C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OC)c1OCc1ccccc1F 409070724 GNNBYNPSAJQOQN-UHFFFAOYSA-N 410.401 2.891 30 40 HFEB C=CCn1c(=O)c2c(nc3n(-c4cc(Cl)ccc4OC)c(C)c(C)n23)n(C)c1=O 4912319 YAAVGHLGNHFWLA-UHFFFAOYSA-N 413.865 2.603 30 40 HFEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cc(-c2ccccc2)[nH]n1 23883326 ULBCRRPDGJBLTP-UHFFFAOYSA-N 409.471 2.800 30 40 HFEB COC(=O)c1ccc(/C=C\c2c(C(=O)O)nn(-c3ccccc3)c(=O)c2C#N)cc1 409200218 QXVCZQLNUWVBCD-XFXZXTDPSA-N 401.378 2.759 30 40 HFEB CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 4082910 MRECAIZOMKKXOZ-RPPPWEFESA-N 418.530 2.743 30 40 HFEB in-vitro C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)cc2)cc1 9361017 KCXNRUMGIAKNST-MRJHHRETSA-N 422.481 2.940 30 40 HFEB CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C\c2ccncc2)c(=O)n1Cc1ccc(F)cc1 12545404 STPVQJYSXAYBJS-DZLVVZKSSA-N 421.497 2.610 30 40 HFEB C/C(=N\Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)c1ccc(O)cc1 15012194 USQVIZFNTVCWGI-CVKSISIWSA-N 405.462 2.994 30 40 HFEB C=CCOc1ccc(C(=O)OCC(=O)NC(=O)Nc2ccc(OC)cc2)cc1OC 25991781 WZOPQERXZZXTCS-UHFFFAOYSA-N 414.414 2.774 30 40 HFEB C=CCOc1ccc(CC2(CCc3ccncc3)C(=O)N(C)C(=O)N(C)C2=O)cc1 59417329 JHTYQYZEUNVVCX-UHFFFAOYSA-N 407.470 2.859 30 40 HFEB N#CCCN(C(=O)COC(=O)C12C[C@@H]3C[C@H](CC(O)(C3)C1)C2)c1ccc(F)cc1 101142278 QOHZWBSOKAGNFK-TUKZGULFSA-N 400.450 2.947 30 40 HFEB C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C1 4399783 KWSVYAVAJMLOSU-QGZVFWFLSA-N 407.470 2.668 30 40 HFEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@]12C(=O)N(C)c1ccccc12 6309344 YJNUDQOLZAUNFJ-XMMPIXPASA-N 420.465 2.740 30 40 HFEB O=C(/C(=C(/c1cccc([N+](=O)[O-])c1)N1CCOCC1)N1CCOCC1)c1ccccc1 17301020 XPKMHRYRAMXDNT-QURGRASLSA-N 423.469 2.811 30 40 HFEB Cc1ccc(S(=O)(=O)N2CCN(c3cc(C#N)cc([N+](=O)[O-])c3C)CC2)c(C)c1 40122910 LRERKURXHHASRZ-UHFFFAOYSA-N 414.487 2.903 30 40 HFEB CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl 101303116 IASNCRPOIXCFAJ-DXNFXHBHSA-N 400.953 2.983 30 40 HFEB CCOC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2ccc(OC)c(OC)c2)c2ccccc21 1889173 LWFCDXQXWXXJAH-VXPUYCOJSA-N 422.437 2.757 30 40 HFEB CN1C(=O)[C@]2(C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 6732622 SOWKAOPUSDMETG-VOIUYBSRSA-N 418.449 2.575 30 40 HFEB COc1cc(/C=C2\Oc3cc(OS(C)(=O)=O)cc(C)c3C2=O)cc(OC)c1OC 11866398 VGVUEGPOTFTHNP-CHHVJCJISA-N 420.439 2.975 30 40 HFEB COc1cc(OC)c(OC)cc1/C=C/C(=O)OCC(=O)Nc1ccc(CC#N)cc1 17145424 QZNILLUGKIOHOV-RMKNXTFCSA-N 410.426 2.974 30 40 HFEB CC1=NC(C(F)(F)F)(C(F)(F)F)c2c(n(-c3ccc(F)cc3)c(=O)[nH]c2=O)N1 19848650 XIXIDRDSTJZUMD-UHFFFAOYSA-N 410.249 2.829 30 40 HFEB O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc2c(c1)OCO2 19880380 DOTKSMNGYIZNKK-LJQANCHMSA-N 409.394 2.858 30 40 HFEB C=CCOc1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)c1 20245367 JAGLLRDURHTIDF-UHFFFAOYSA-N 407.467 2.642 30 40 HFEB CCN(CC(=O)Nc1sc2c(c1C#N)CCC2)Cc1nc2ccccc2c(=O)[nH]1 35392640 GMUDYRNSWCKIPD-UHFFFAOYSA-N 407.499 2.806 30 40 HFEB CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl 36638564 CJYSFNNLUYAROX-PRSZSOJNSA-N 400.953 2.983 30 40 HFEB Cc1cccc(NC(=O)[C@@H]2CCCN(CC(=O)N(CCC#N)c3ccccc3)C2)n1 40149586 ANPKYOCEIQFMOY-LJQANCHMSA-N 405.502 2.987 30 40 HFEB Cc1nn([C@H]2CCS(=O)(=O)C2)c2ncc(/C=C3/COc4ccccc4C3=O)cc12 96314832 SLSXHSBUKSXHAW-YMDFIQGPSA-N 409.467 2.758 30 40 HFEB CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2cn(C)c3ccccc23)[C@H]1c1cccnc1 102747340 GRWBEMNVIZFLKZ-YDJIHCHBSA-N 404.470 2.557 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)cc2)c(C)c1 102879458 HSKAPDMUQMUELG-YDJIHCHBSA-N 410.470 2.693 30 40 HFEB CCCCCn1/c(=N\C(=O)c2cccnc2)c(C#N)cc2c(=O)n3ccccc3nc21 102920740 QINQDARFLSQHKP-OOAXWGSJSA-N 412.453 2.847 30 40 HFEB COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCC#N 4834984 NEHBUAJYTUMFOU-OQLLNIDSSA-N 411.801 2.917 30 40 HFEB Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2)c1 32506201 PFDDAYZYGRBUCB-JDGZLABWSA-N 400.525 2.839 30 40 HFEB CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(CC)CC)cc1C 32508541 YNRVPTHKAPPUFZ-YTLYVFJMSA-N 409.577 2.853 30 40 HFEB CC(C)CCn1c(N/N=C/c2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C 96306637 BWRPBFGLGFKBOR-SRZZPIQSSA-N 402.886 2.579 30 40 HFEB CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)[C@@H]2COc3ccccc3C2)cc1 103298589 GRUHGQGXXUWTGG-YZNZPZSRSA-N 413.499 2.689 30 40 HFEB C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCCOC)C2=O)cc1Cl 409208368 FNNFMWYSRADFEV-GDNBJRDFSA-N 410.879 2.704 30 40 HFEB COCc1cc(C)nc(N/N=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1C#N 4782788 PSVAVOGDSQBFHD-WSDLNYQXSA-N 410.434 2.599 30 40 HFEB CCOC(=O)c1sc(N/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)c(C#N)c1C 8424749 BOQWJHHOPXEXSG-UVTDQMKNSA-N 424.438 2.684 30 40 HFEB CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1)CC(=O)NC(C)(C)C 14112237 PZPODVLOAROMRO-UHFFFAOYSA-N 413.522 2.793 30 40 HFEB C#CCOC(=O)C[C@@H](C(=O)Nc1ccccc1[N+](=O)[O-])N1CCc2ccccc2C1 15228858 VKEITUDFTNTGQJ-FQEVSTJZSA-N 407.426 2.527 30 40 HFEB CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1OC 36638615 OSQBKDSUXJBCCL-LOFRJLRMSA-N 416.952 2.996 30 40 HFEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)s1 102862586 VHBFNMXLLDSUMG-IBOXJLQUSA-N 403.479 2.882 30 40 HFEB CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)c(Cl)c1 5163990 CKFATUHNVYJSLR-RPHIFESESA-N 402.925 2.750 30 40 HFEB FC(F)(F)c1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc1 5344374 IWNIHYPHVVCDHU-YDZHTSKRSA-N 421.427 2.773 30 40 HFEB N#Cc1ccccc1NC(=O)CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21 7251784 PSMLNOIXXQXESV-OAQYLSRUSA-N 404.470 2.777 30 40 HFEB COc1ccccc1N1/C(=N/C(=O)c2cccc(C)c2)S[C@H]2CS(=O)(=O)C[C@H]21 7718502 KNNNSXYKUZIBAJ-XANXLALBSA-N 416.524 2.919 30 40 HFEB C=CCn1c(=O)c(C(=O)NCc2ccc(OC)cc2)c(O)c2cc(OC)c(OC)cc21 9010429 UFKVKTMMWWTBAP-UHFFFAOYSA-N 424.453 2.849 30 40 HFEB CCOC(=O)NC(=O)[C@@H](C#N)/C=N/CCNc1ncc(C(F)(F)F)cc1Cl 20219084 VMUHWEWBBSYXTD-CFUGZAJTSA-N 405.764 2.649 30 40 HFEB C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)c2c[nH]c3ccc(F)cc3c2=O)cc1 44922174 NUJFUZVWQMCETR-UHFFFAOYSA-N 403.391 2.585 30 40 HFEB O=C(O)c1cccc(-c2ccc(C=NNc3ncc(F)c(N4CCOCC4)n3)o2)c1 254483709 PHCSURIKAUXLGI-UHFFFAOYSA-N 411.393 2.857 30 40 HFEB CCOC(=O)c1ccc(/N=C\[C@@H]2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1 408755519 ODIIUJXMIMRLSW-MTEVNVADSA-N 409.467 2.938 30 40 HFEB COc1ccc(-n2nc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)c(C)c(C#N)c2=O)cc1 18996122 CGIDOPQFFXAMEL-UHFFFAOYSA-N 420.385 2.973 30 40 HFEB CCCCCCCOC[C@@H](O)CNCCNC[C@H](O)COCCCCCCC 104060118 MOTRYGPIULYXRV-VXKWHMMOSA-N 404.636 2.861 30 40 HFEB COc1cccc(-n2nc(C)c([C@H]3COCCN3C(=O)c3ccc(C#N)[nH]3)c2C)c1 501159541 ACWOQPOHOOLHJU-HXUWFJFHSA-N 405.458 2.911 30 40 HFEB CN(C)c1ncc(CN2CCC(c3csc(Nc4ccc(C#N)nc4)n3)CC2)cn1 585293933 BVANHJSHQCRNIP-UHFFFAOYSA-N 420.546 3.389 30 40 HFEB Cc1ccc(S(=O)(=O)/N=C2\SCCN2S(=O)(=O)c2ccc(C)cc2)cc1 1071181 AAJTZIPZKKFJPB-ZCXUNETKSA-N 410.542 2.786 30 40 HFEB Cc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)c(C#N)c(C)c1C 5172328 LVWDNLGAEBSEOI-UHFFFAOYSA-N 418.544 2.860 30 40 HFEB CC/C(NCCc1ccc(OC)c(OC)c1)=C1/C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O 100158109 RCAMWLJSPXKAOG-ZAQQZEBGSA-N 417.502 2.857 30 40 HFEB C=CCOc1cccc(NC(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)c1 408606600 KZRGHYFLOIMBTC-UHFFFAOYSA-N 420.487 2.673 30 40 HFEB Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCOCC2)cc1 1633730 DBUOOZDIFIQTDM-LJQANCHMSA-N 408.483 2.813 30 40 HFEB CCOc1cc(/C=N/N2CCN(/N=C/c3ccc(O)c(OCC)c3)CC2)ccc1O 1700776 JYQDERZCRVJOIC-DFEHQXHXSA-N 412.490 2.881 30 40 HFEB N#Cc1ccccc1COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 3523801 WKXOEDBJZNXWEP-UHFFFAOYSA-N 420.874 2.590 30 40 HFEB Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccnc1 4312665 ZVPYROMWNCAFDX-FQEVSTJZSA-N 419.485 2.568 30 40 HFEB CN(CC(=O)Nc1ccc(C(F)(F)F)cc1)S(=O)(=O)Cc1ccccc1C#N 13000212 AKZBQBPZDXOASF-UHFFFAOYSA-N 411.405 2.977 30 40 HFEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(O)c2)cc1 20082964 XHRZDBXPLKGHAN-OAQYLSRUSA-N 422.481 2.611 30 40 HFEB C=CCNc1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 20841967 UYWRWQCMPBIPDS-UHFFFAOYSA-N 412.519 2.920 30 40 HFEB Cc1cccc(NC(=O)CN2CCN(C(=O)/C=C/c3ccc(C#N)cc3)CC2)c1C 54911875 PZDNUQUCRUFCNS-ZHACJKMWSA-N 402.498 2.971 30 40 HFEB C=CCN(Cc1ccc(C(=O)NCCCN(C)C)cc1)S(=O)(=O)c1ccccc1 224473181 UTJQMVZYRSDTGH-UHFFFAOYSA-N 415.559 2.745 30 40 HFEB COCCCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccccc1)C1=C(N2)c2ccccc2C1=O 3646362 WEZSWDHYGQCHPV-QGZVFWFLSA-N 415.449 2.738 30 40 HFEB CC#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@@]4(O)CC5(CC[C@]4(OC)C3=CC[C@@]21C)OCCO5 4024436 MIKKTKLYAJCNPM-MBCMSYPMSA-N 402.531 2.941 30 40 HFEB biogenic O=C(COc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 9581131 WYHMBAYLASQSLP-OVGZCAFISA-N 420.487 2.506 30 40 HFEB CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl 13133581 IASNCRPOIXCFAJ-LTDXQCTPSA-N 400.953 2.983 30 40 HFEB C=CCN1C(=O)/C(=C\c2cc(C)n(-c3cccc(C(=O)OC)c3)c2C)C(=O)NC1=S 19798215 JDKSYXFYNBAIJL-PDGQHHTCSA-N 423.494 2.693 30 40 HFEB CN1C(C(=O)Nc2sc3c(c2C#N)CCC3)=CC(c2cccs2)=NS1(=O)=O 20220031 YHPHOGZWFVRQSZ-UHFFFAOYSA-N 418.525 2.672 30 40 HFEB CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)c(Cl)c1 32507694 DSHWCQRIJHALJA-PXXXZTOQSA-N 416.952 2.996 30 40 HFEB N#C/C(C(=O)c1ccccc1)=c1\s/c(=C/c2cccs2)c(=O)n1Cc1ccco1 96793303 MTGWCFNRSLLKTN-NTYCFPRQSA-N 418.499 2.999 30 40 HFEB O=C(/C=C/NCCN/C=C/C(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F 97982984 IZCCAHUXMJWFCK-ZPUQHVIOSA-N 404.204 2.726 30 40 HFEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 102496921 ZATHXPRYRPSEOT-GHNGSUTGSA-N 412.398 2.672 30 40 HFEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@H]2c2ccc([N+](=O)[O-])cc2)s1 102800047 IXAIJEQJFICOHR-SXWSKBOKSA-N 412.383 2.974 30 40 HFEB C#CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(C)cc2C)C1=O 408801167 RWXRMMRAJOYXLU-LDADJPATSA-N 404.422 2.990 30 40 HFEB C#CCOc1c(Br)cc([C@@H]2NC(=O)NC(C)=C2C(=O)OCC)cc1OC 408813132 FIZWKYWNNWAOSC-HNNXBMFYSA-N 423.263 2.661 30 40 HFEB COC(=O)c1ccc(/C=C\c2c(C(=O)O)nn(-c3ccc(F)cc3)c(=O)c2C#N)cc1 409202100 ZMCGRRQJGAKFIU-WCIBSUBMSA-N 419.368 2.898 30 40 HFEB COc1ccc(-c2nnc(SCC(=O)OCC(=O)Nc3ccccc3C#N)o2)cc1 2635561 ISAKPHSVOUWMML-UHFFFAOYSA-N 424.438 2.891 30 40 HFEB C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(OC)c(Br)cc1OC 4696887 WMKCQHKCHRCFQT-OAHLLOKOSA-N 411.252 2.823 30 40 HFEB CCOC(=O)[C@H](C#N)/C(=N\S(=O)(=O)c1ccc(Br)cc1)SC 16682105 MOXXPXLJJCVKKF-VFJWTBQQSA-N 405.295 2.602 30 40 HFEB C=CCN1CCN(C(=O)[C@@H]2CCCO2)C[C@H](Cc2cccc(-c3cccnc3)c2)C1=O 19015464 WCCZLAHRYUAVRY-GOTSBHOMSA-N 419.525 2.943 30 40 HFEB C[C@H](C(=O)NC1(C#N)CCCCC1)N1CCC(NC(=O)c2ccc(F)cc2)CC1 23147526 ZROGOBQDXBOBMS-MRXNPFEDSA-N 400.498 2.751 30 40 HFEB C=CCNS(=O)(=O)c1cccc(C(=O)NC[C@@H](c2cccs2)N2CCCC2)c1 25383464 GJUVZYBUXCVJEL-SFHVURJKSA-N 419.572 2.779 30 40 HFEB Cc1oc(-c2nc(C#N)c(NCCN(C)C)o2)cc1S(=O)(=O)N1CCCCCC1 40288081 KJMQTOCQKUYDAM-UHFFFAOYSA-N 421.523 2.653 30 40 HFEB O=C(Cn1c(=O)oc2ccccc21)NCC#CCOc1cccc(C(F)(F)F)c1 90610474 KTOWNRIJQBIHTL-UHFFFAOYSA-N 404.344 2.812 30 40 HFEB CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)c(Cl)c1 101316239 CKFATUHNVYJSLR-IYVCPAFWSA-N 402.925 2.750 30 40 HFEB COc1cc(/C=N/c2ccc(O)cc2)ccc1OC(=O)C[C@@H]1SC(=O)NC1=O 103653723 XKZHTSIJARHMQG-UWSDUSPXSA-N 400.412 2.799 30 40 HFEB C=CCOc1ccc(NC(=O)[C@]23C[C@H]2CN(c2ccc(OC)cc2)S3(=O)=O)cc1 260830719 HCDXUVSDIIENOA-BTYIYWSLSA-N 414.483 2.807 30 40 HFEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1N=Cc1cccc(I)c1)[C@@H]1C[C@@H]31 408918372 JSRVZBZGVHNOBG-OJFNHCPVSA-N 418.234 2.678 30 40 HFEB CCOC(=O)C(=O)/C(=C\N(C)C)c1onc(-c2ccccc2Cl)c1C(=O)OC 5247294 CGSHTBNBVGYVGW-ZRDIBKRKSA-N 406.822 2.816 30 40 HFEB Cc1cc(C)n2nc(CC(=O)Nc3c(C#N)c(C)c(C)n3-c3cccnc3)nc2n1 6669907 NCSMQKPKIBSQNM-UHFFFAOYSA-N 400.446 2.597 30 40 HFEB O=C(C1=C(O)C(=O)N(CCCNCCO)[C@H]1c1ccccc1)c1ccc(Cl)cc1 15079936 NFYGTSRYTIAESW-IBGZPJMESA-N 414.889 2.890 30 40 HFEB N#Cc1cc2cc3c(cc2nc1NCCCNS(=O)(=O)c1ccccc1)OCO3 35311913 ORNAGYKKGAVPCX-UHFFFAOYSA-N 410.455 2.616 30 40 HFEB Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc(F)c1 102741368 QLHRVQCDJLAIRE-LFVOPCPISA-N 414.481 2.549 30 40 HFEB O=C1C(=O)N(CCOCCO)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1cccs1 102885185 KSKJBSJNAVWPMZ-UYTDBDHRSA-N 407.875 2.832 30 40 HFEB C=CC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1cccc(OC)c1 102960495 YVFYVBLUEAEFIH-ZZZRMYSXSA-N 408.483 2.999 30 40 HFEB COc1cc(OC)c(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br 104367284 ICKPAVLJLCQDEN-TXWSZRKOSA-N 405.248 2.607 30 40 HFEB CCOC(CNC(=O)Nc1cccc(C#N)c1)CNC(=O)Nc1cccc(C#N)c1 543860712 HMNCEDFNCKJYGQ-UHFFFAOYSA-N 406.446 2.778 30 40 HFEB CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2ccc(O)c(O)c2)c2nc3ccccc3nc12 1272858 CECFWWMKOHHHLG-ZFILKEQLSA-N 418.457 2.988 30 40 HFEB COc1cc2[nH]c3c(=O)n(/N=C/c4cccc(OC)c4OC)cnc3c2cc1OC 2129366 KGRDNOXMYUKMIT-AUEPDCJTSA-N 408.414 2.794 30 40 HFEB biogenic C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1ccc(Cl)c(Cl)c1 4278891 AHDWBTMQVXXUBO-CYBMUJFWSA-N 408.241 2.931 30 40 HFEB O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 4910265 RRRPGLVBILKRNO-MRXNPFEDSA-N 402.790 2.819 30 40 HFEB COCCCn1c(-c2ccc(C#N)cc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 8778564 KCFPIIKPLJICIC-UHFFFAOYSA-N 415.453 2.510 30 40 HFEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2C(=O)N1/N=C/c1cc2c(cc1Br)OCO2 169682454 RUFGSPYMQCBMRA-VKNDOVGASA-N 403.232 2.709 30 40 HFEB C=CCNC(=O)N1C[C@@H]2Oc3cc(-c4cccc(OC)c4)ccc3C(=O)N(C)[C@@H]2C1 514289618 MJHMUUYQRVHDOF-CTNGQTDRSA-N 407.470 2.775 30 40 HFEB biogenic,in-vitro C=CCSc1nc2ccccc2c(=O)n1NC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 2087131477 VTZNSSMXSWVLPZ-OAHLLOKOSA-N 420.494 2.798 30 40 HFEB CN1C(=O)[C@@]2(C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 6732616 SOWKAOPUSDMETG-FYSMJZIKSA-N 418.449 2.575 30 40 HFEB O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 15894426 AYLLUUFINLPSDM-MYLWSRITSA-N 400.525 2.921 30 40 HFEB CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1OC 32634478 KPAOSJNCWUQYED-MHLBVLOLSA-N 402.925 2.750 30 40 HFEB N#Cc1ccsc1NC(=O)COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 5894405 ZZOAPNWYJBLSMA-UHFFFAOYSA-N 400.416 2.924 30 40 HFEB CC[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NC2(C#N)CCCCC2)C1=O 8036863 NBFJYTYHOOZGBU-HXUWFJFHSA-N 402.882 2.840 30 40 HFEB O=[N+]([O-])c1ccc(/C=N\Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)o1 8671270 VQYZZPLRCWHTKJ-UYRXBGFRSA-N 400.443 2.799 30 40 HFEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@H]1c1ccc([N+](=O)[O-])cc1 9270259 SZZFBCRYDGWACE-LFVOPCPISA-N 424.457 2.753 30 40 HFEB Cc1cc(NC(=O)COC(=O)COc2ccc(C#N)cc2)n(-c2ccc(F)cc2)n1 9801296 KAAIFGWOZAQHOE-UHFFFAOYSA-N 408.389 2.752 30 40 HFEB CS(=O)(=O)c1ccc(-c2c[nH]c([C@@H]3COCCN3Cc3cccc(C#N)c3)n2)cc1 72322009 KHPVVHHNNPGEEX-NRFANRHFSA-N 422.510 2.925 30 40 HFEB biogenic,in-vitro CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl 101311078 LSWLKMNOQROKNJ-IPTRXNABSA-N 412.842 2.980 30 40 HFEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccc(I)cc1 1529451194 RKRBOBLXHUJDDL-RUSKEJFESA-N 418.234 2.678 30 40 HFEB CCOC(=O)C1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)OC(C)C)CC1 4326290 AQOREZNFLOCXGH-MRXNPFEDSA-N 410.474 2.968 30 40 HFEB C=CCN1C(=O)[C@@]2(C(C(=O)OCC)=C(N)OC3=C2C(=O)CC(C)(C)C3)c2ccccc21 4592585 GXVWFGFXZCHKIB-DEOSSOPVSA-N 422.481 2.864 30 40 HFEB CCCCN1C(=O)[C@@]2(C(C(=O)OCC)=C(N)OC3=C2C(=O)CCC3)c2ccccc21 10339235 HFZRBKWHBSLMGV-QHCPKHFHSA-N 410.470 2.842 30 40 HFEB O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@@H]1c1ccccc1F)c1ccccc1 11913787 RRLYDJBLWCKRRY-RDTXWAMCSA-N 415.442 2.591 30 40 HFEB C=CCN1C(=O)c2ccc(C(=O)N3CCc4cc(OC)c(OC)cc4C3)cc2C1=O 14890882 KMHMKXGZTGATFL-UHFFFAOYSA-N 406.438 2.684 30 40 HFEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)[C@H]1Cc2cc(Cl)ccc2O1 35392652 FSBVHFGULBBVEX-QGZVFWFLSA-N 419.890 2.753 30 40 HFEB C/N=C1/S[C@H](CC(=O)Nc2sc3c(c2C(=O)OC)CC[C@H](C)C3)C(=O)N1C 100896219 BUABPVFNCRGLRQ-ZJJMMDCESA-N 409.533 2.548 30 40 HFEB C/N=C1/S/C(=C\c2cc(I)c(OC)c(OC)c2)C(=O)N1C 408844951 FVKCUFMOKITYPE-VCJMRONBSA-N 418.256 2.840 30 40 HFEB N#Cc1cc2c(nc1N1CCN(c3cc(C4CCOCC4)ncn3)CC1)CCCC2 1888853976 LKZACTADFIIZCA-UHFFFAOYSA-N 404.518 2.843 30 40 HFEB COc1ccccc1C1=NN/C(=N\c2cccc(S(=O)(=O)N(C)C)c2)SC1 5939612 BQTYJWNGTJFGHA-UHFFFAOYSA-N 404.517 2.674 30 40 HFEB C=CCNCC(=O)Nc1ccccc1SCC(=O)Nc1ccsc1C(=O)OC 8857152 ACMFVKZYFYPHJX-UHFFFAOYSA-N 419.528 2.980 30 40 HFEB Cc1c(C#N)c(NC(=O)Cn2nnc(-c3cccs3)n2)n(Cc2ccco2)c1C 8937172 MSTUEUGWLXCHAX-UHFFFAOYSA-N 407.459 2.972 30 40 HFEB O=C(Cc1ccc(F)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F 9187523 XNIRJZDDCYCENJ-RKRZTECPSA-N 422.478 2.809 30 40 HFEB CCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC[C@@H](C(=O)OCC)C1 13799890 KJMOEEKHHFTNGU-IAGOWNOFSA-N 423.517 2.933 30 40 HFEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OC 100938502 OXNMFNLKMCJNFD-AIXYQGQMSA-N 405.248 2.607 30 40 HFEB O=C1C(=O)N(CCO)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1 102798510 AONYRWFIYKSJHZ-IBOXJLQUSA-N 402.790 2.662 30 40 HFEB N#Cc1ccsc1NC(=O)CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21 7252103 VRLIDAFESAYYRU-SFHVURJKSA-N 410.499 2.838 30 40 HFEB COc1ccccc1N1/C(=N/C(=O)c2cccc(C)c2)S[C@H]2CS(=O)(=O)C[C@@H]21 7718504 KNNNSXYKUZIBAJ-HTXRYDERSA-N 416.524 2.919 30 40 HFEB Cc1ccccc1Nc1nc(N)nc(COC(=O)[C@H](C)Oc2ccc(C#N)cc2)n1 8394017 SOEGICDHBHTBJP-AWEZNQCLSA-N 404.430 2.888 30 40 HFEB N#Cc1cccc(NC(=O)CSc2nnc(N3CCCC3)n2C[C@@H]2CCCO2)c1 10516841 CRQBMWHGKCKRSX-KRWDZBQOSA-N 412.519 2.660 30 40 HFEB C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(N(C)C)cc3)c2C)C(=O)NC1=S 19877899 YKQMDNSBCBZABH-UYRXBGFRSA-N 408.527 2.973 30 40 HFEB COc1cc(OC)cc(C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)c1 31118844 BQAMTLVSCPTRIF-UHFFFAOYSA-N 423.448 2.845 30 40 HFEB Cc1ccc(C(=O)CSC2=C(C(N)=O)[C@H](c3ccccc3)[C@@H](C#N)C(=O)N2)cc1 102413772 GTWUPUKHMRYBNW-SJLPKXTDSA-N 405.479 2.661 30 40 HFEB CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C\c1ccc(F)c(Br)c1)N2 105627867 KHTUEPDSZMZGQL-XYOKQWHBSA-N 408.227 2.508 30 40 HFEB O=C(Oc1ccccc1/C=N/NC1=NS(=O)(=O)c2ccccc21)c1ccccc1 1060681 LMVOTNJOSVMEFO-HYARGMPZSA-N 405.435 2.978 30 40 HFEB C=CCn1c(=N)c(S(=O)(=O)c2ccc(C)c(C)c2)cc2c(=O)n3ccccc3nc21 2426874 FHRJSUUAGIDHJY-UHFFFAOYSA-N 420.494 2.764 30 40 HFEB N#Cc1cc(C(=O)c2cc(Br)ccc2O)cn(-c2nccs2)c1=O 3261287 KTWQMZZXFPFTDL-UHFFFAOYSA-N 402.229 2.865 30 40 HFEB C=CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1nncs1 4816348 SEDBCWRMQDRWCD-UHFFFAOYSA-N 402.505 2.934 30 40 HFEB CN(C)c1ccc(N2/C(=N/C(=O)CC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 5323071 KTACRQANPGRXGS-VXAPJYQHSA-N 409.577 2.790 30 40 HFEB O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1)c1ccccc1 32507304 CFVBDASXBSZZRB-OOADYSHXSA-N 404.488 2.737 30 40 HFEB C=C(C)CN1CCN([C@H](C(=O)O)c2cn(CCC(=O)O)c3cc(F)ccc23)CC1 36353261 BVUZTRJMSPLRAU-FQEVSTJZSA-N 403.454 2.575 30 40 HFEB C=CCNC(=O)c1ccc(CN(CC=C)S(=O)(=O)c2ccc(OC)cc2)cc1 224483356 WGBNUHLRYCGLAE-UHFFFAOYSA-N 400.500 2.988 30 40 HFEB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2cccc(C#N)c2)cc1C 226065298 GSTFSLBACPZFTA-UHFFFAOYSA-N 401.488 2.915 30 40 HFEB Cc1nnc(S)n(/N=C/c2cn(Cc3ccccc3C#N)c3ccccc23)c1=O 408822250 LJGRMJFFPRAHLH-FOKLQQMPSA-N 400.467 2.992 30 40 HFEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(OC)c1OC 409068424 RKNVTLWSJMORLG-GZTJUZNOSA-N 408.410 2.804 30 40 HFEB C#CCOc1c(Br)cc(/C=C2/NC(=O)N(C)C2=O)cc1Br 409194582 PHFLTROQGLWMDX-YRNVUSSQSA-N 414.053 2.746 30 40 HFEB COC1=C(NCCc2ccccc2)C(=O)C(OC)=C(NCCc2ccccc2)C1=O 1680320 PYMPIXZLVMZDKO-UHFFFAOYSA-N 406.482 2.519 30 40 HFEB Nc1c(C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1ccccc1 2257783 HBUUQGWDRBIDQN-PASSITCSSA-N 414.469 2.958 30 40 HFEB CCNC(=S)N/N=C/c1cccc(OC)c1OCC(=O)Nc1ccc(C)cc1 6891541 CMQOUQSRVVUDEH-WSDLNYQXSA-N 400.504 2.839 30 40 HFEB C=CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccccc3Cl)cc2C1=O 8014700 MMKPEMCMOBXEPL-UHFFFAOYSA-N 411.845 2.833 30 40 HFEB C/N=C1\S[C@@H](CC(=O)Nc2sc3c(c2C(=O)OC)CC[C@H](C)C3)C(=O)N1C 12438322 BUABPVFNCRGLRQ-CWZVCVKDSA-N 409.533 2.548 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(F)c2)c(O)c1 20309665 APXPJBMYVUAQNW-LJQANCHMSA-N 414.433 2.680 30 40 HFEB COc1cccc(N2/C(=N\C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 102663696 ODPOGYDJSRJLEH-ZNWLFMFGSA-N 408.545 2.877 30 40 HFEB COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1cccnc1 102744687 KWYVNEPOPDFALO-WOOAAIBNSA-N 413.449 2.603 30 40 HFEB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(C#N)c2)C1 222624045 ZXPOUWQUYQAXDJ-OAHLLOKOSA-N 417.462 2.745 30 40 HFEB N#Cc1c(NC(=O)COC(=O)CNC(=O)c2ccccc2)sc2c1CCCCC2 3314661 SGSMRFIDIMCACK-UHFFFAOYSA-N 411.483 2.800 30 40 HFEB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N/N=C/c1ccc(F)c(F)c1 4871608 FKJRWZVOXFFEAT-KEBDBYFISA-N 412.487 2.844 30 40 HFEB C=CCN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N(C)[C@H]2c2ccccc2)C1=O 9448435 GCUUOVJDPBOMMU-AVRDEDQJSA-N 420.425 2.579 30 40 HFEB COCCCN1C(=O)/C(=C/c2ccco2)S/C1=N\S(=O)(=O)c1ccccc1 12438260 CPDKFZUPFXYRFU-PIVKVMHHSA-N 406.485 2.977 30 40 HFEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2cccnc2)cc1OC 18198923 HNCJTUDSHRPPPL-VBKZILBWSA-N 418.457 2.688 30 40 HFEB CCCC/C(C)=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccc(OC)cc1 33768556 DMUPJIJPFLDKNE-ZVHZXABRSA-N 412.494 2.653 30 40 HFEB Cc1cccc(C/C(O)=N/S(=O)(=O)c2cc(S(C)(=O)=O)ccc2Cl)c1 84210707 WPLVRJDDNOSXAS-UHFFFAOYSA-N 401.893 2.940 30 40 HFEB COc1cccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(C)C)c1OC 102487778 FSOXRQZCVUTNDZ-HVESIFNPSA-N 416.499 2.749 30 40 HFEB COc1ccccc1[C@H]1/C(=C(\O)c2sc(C)nc2C)C(=O)C(=O)N1CCN(C)C 102872908 LRXLPMBKEXDQDM-HVESIFNPSA-N 415.515 2.752 30 40 HFEB C=CCN1C(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)C(=O)NC1=S 408903577 ZXWRZYUKSFDTAF-SFQUDFHCSA-N 422.462 2.777 30 40 HFEB C#CCOc1ccc(/C=C2/S/C(=N/C)N(C)C2=O)cc1I 408928442 BINPBYWLODMXRH-MLUUXWFWSA-N 412.252 2.835 30 40 HFEB Cc1ccc(O[C@@H](C)C(=O)NCC#CCNC(=O)[C@H](C)Oc2ccc(C)cc2)cc1 680340114 VYWIHQCPWWBDRY-PMACEKPBSA-N 408.498 2.774 30 40 HFEB N#Cc1ccccc1S(=O)(=O)NCC(=O)Nc1ccc(N2CCCCCC2)cc1 7270534 PSRYQKYUZHBFAX-UHFFFAOYSA-N 412.515 2.856 30 40 HFEB Cn1c(=O)c2c(nc(Oc3ccc(C#N)cc3)n2Cc2cccc(Cl)c2)n(C)c1=O 9974904 GRNNEQIUTNXGPL-UHFFFAOYSA-N 421.844 2.799 30 40 HFEB COc1ccccc1OCc1nc(C#N)c(N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)o1 36370114 QTARZMILZLESCE-CVEARBPZSA-N 418.453 2.919 30 40 HFEB biogenic CC(C)CN1C(=O)CO[C@H](c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)[C@H]1CO 72321131 JFCCLFIXNQCSOX-IFMALSPDSA-N 407.470 2.727 30 40 HFEB biogenic,in-vitro CCS[C@H](C)c1noc(CN(C)CC(=O)N(C)Cc2cc(C#N)ccc2F)n1 89274807 DYOKXRREOXUOPQ-CYBMUJFWSA-N 405.499 2.985 30 40 HFEB CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1 101104056 QSVLWDMYTHXSGI-YXEAAEFPSA-N 417.350 2.707 30 40 HFEB CCCCCCC[C@]1(C)NC(=O)N(NC(=O)c2cc(C)nc3c2c(C)nn3C)C1=O 102736863 LTIUJNSLLLQGFM-NRFANRHFSA-N 414.510 2.901 30 40 HFEB CCN(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1cc(C)ccc1OC 226055709 WUWSGSOECDGWKG-UHFFFAOYSA-N 401.488 2.719 30 40 HFEB C[C@@H]1CN(C(=O)C2CCN(C3=C(Cl)C(=O)c4ccccc4C3=O)CC2)C[C@@H](C)O1 1390295 GGYQACIOCFKYAF-ZIAGYGMSSA-N 416.905 2.864 30 40 HFEB C=C(CO)[C@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1 3947516 ZJMLELXRQUXRIU-CZAAIQMYSA-N 410.422 2.676 30 40 HFEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@@H]1c1cccnc1 6785256 GWVMZDSCDKPZNM-HVESIFNPSA-N 414.531 2.918 30 40 HFEB COc1ccc([C@H]2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CCC(=O)O)c(OC)c1 6786499 HCEARNIHTNDCAS-HQMFNGAOSA-N 411.410 2.600 30 40 HFEB N#CCCn1cc(/C=C/C(=O)N2C[C@@H](C(N)=O)Oc3ccccc32)c2ccccc21 6822668 JWCDVLIUEGRHOP-ZJVMWOEPSA-N 400.438 2.848 30 40 HFEB C=CCn1c(COc2ccccc2F)nnc1SCC(=O)NC[C@@H]1CCCO1 14018253 LWRSMADJPGKKGL-AWEZNQCLSA-N 406.483 2.570 30 40 HFEB CC[C@H](C)NC(=O)c1nnn(-c2cccc3c2CCN(c2ncccc2C#N)C3)c1C 71889491 FSHFNYBVTQRRTK-HNNXBMFYSA-N 415.501 2.933 30 40 HFEB COc1cccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCN(C)C)c1OC 102522605 QCPNGAXTDPRDME-GHNGSUTGSA-N 414.458 2.589 30 40 HFEB Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)c(C)n1 102753590 GPHCBIRHHGRVNQ-LFVOPCPISA-N 412.465 2.606 30 40 HFEB O=C(/C(=C(\c1cccc([N+](=O)[O-])c1)N1CCOCC1)N1CCOCC1)c1ccccc1 4791995 XPKMHRYRAMXDNT-DQRAZIAOSA-N 423.469 2.811 30 40 HFEB C=CCN1C(SCc2ccc(Br)cc2)=N[C@@H]2CS(=O)(=O)C[C@H]21 9303978 LWHWHHOTVOSFBI-ZIAGYGMSSA-N 401.351 2.706 30 40 HFEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@]12C(=O)N(C)c1ccccc12 9556762 JZKRMPIOHRBNTF-QHCPKHFHSA-N 424.428 2.571 30 40 HFEB COc1cc(C=O)ccc1OCC#C[C@@H]1c2c(cc3c(c2OC)OCO3)CCN1C 20112860 UZMYKDAJLBSYLL-QGZVFWFLSA-N 409.438 2.856 30 40 HFEB biogenic C=CCNC(=O)COc1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1 22232009 CBZJGVGEEMPLPP-UHFFFAOYSA-N 408.907 2.987 30 40 HFEB C=CCOc1ccc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3ccccc3O2)cc1 30940626 QURIDRQDOIYQPT-LJQANCHMSA-N 402.472 2.807 30 40 HFEB C#Cc1cccc(NS(=O)(=O)c2cc3c(cc2Br)NC(=O)CO3)c1 31668023 OTXLBIPJNXFWSY-UHFFFAOYSA-N 407.245 2.562 30 40 HFEB C=CCN1CCN(C(=O)COC)[C@H](Cc2ccc(-c3cccc(OC)c3)cc2)C1=O 72351472 YDLIQNPFILGTFF-JOCHJYFZSA-N 408.498 2.777 30 40 HFEB CC(=O)OCC(=O)[C@]12O[C@@H]1C[C@H]1[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]12C 118936589 RWXXVDGCRIMAQJ-YJEMZJQYSA-N 402.487 2.657 30 40 HFEB COc1cc(Br)c(O)c(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c1 408592640 ZWNRRHHFARRXOT-DSGYUEHESA-N 405.248 2.694 30 40 HFEB C#CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(CC)cc2)C1=O 408806334 BBEZSEBDCWTJDD-CPNJWEJPSA-N 404.422 2.936 30 40 HFEB CCN(CC)CCn1c(N)c(-c2nc3ccccc3n2C)c2nc(C#N)c(C#N)nc21 937428 KNYYSUUZGFTGSY-UHFFFAOYSA-N 413.489 2.652 30 40 HFEB C=CCn1c(SCC(=O)NC(N)=O)nc2scc(-c3cccs3)c2c1=O 3472735 DYDSRISBNKXKAI-UHFFFAOYSA-N 406.514 2.660 30 40 HFEB C=CCOc1ccc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1 30629026 VCJQBLVHRAHEOM-UHFFFAOYSA-N 416.499 2.833 30 40 HFEB C#CCOc1ccc(Br)cc1/C=N/N1C(=O)[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2C1=O 169690787 JYVQOJIERXJOCT-VDRMDXBUSA-N 413.271 2.992 30 40 HFEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)cc1 17138788 DDTSEPHMPZVVHH-OAQYLSRUSA-N 406.482 2.906 30 40 HFEB COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCC(=O)O)ccc1O 17918626 YDUSZVVGYGBKDS-IBGZPJMESA-N 411.410 2.844 30 40 HFEB biogenic COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H](C)O)cc1OC 18010444 AQIJGTCOJADQRP-VBKZILBWSA-N 411.454 2.971 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)cc1Cl 20264352 PJIQTYKVHTVILK-GOSISDBHSA-N 415.877 2.884 30 40 HFEB O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 101300313 JPLHRNTYXKCMOO-JROKQLJMSA-N 404.488 2.670 30 40 HFEB COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCc1ccccc1C#N 113834232 AXKVUHQCLGBYDR-UHFFFAOYSA-N 405.410 2.580 30 40 HFEB C=CCN1CCN(C(=O)[C@@H]2C[C@H]3CC[C@@]2(C)C[C@]32NC(=O)c3ccccc3N2)CC1 253595920 LAXKSVRVXZCHRL-APNMAYFZSA-N 408.546 2.695 30 40 HFEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc([N+](=O)[O-])cc1Br)[C@H]1C=C[C@H]2CC1 408590902 RJAYWBXBWRTHDW-HOSLIFNWSA-N 404.220 2.888 30 40 HFEB COc1cc(Br)c(O)c(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1 408591143 RMYCFTDINYPPNL-WBHWPIFTSA-N 417.259 2.550 30 40 HFEB CCCCOC(=O)c1ccc(NC(=O)Cn2c(C)cc(COC)c(C#N)c2=O)cc1 408598733 AHFCAQMLLQVKKK-UHFFFAOYSA-N 411.458 2.770 30 40 HFEB C=CCOc1ccc(-c2nn3c(C4CCN(S(C)(=O)=O)CC4)nnc3s2)cc1 1501040561 YEDWTPMOFJVQBD-UHFFFAOYSA-N 419.532 2.557 30 40 HFEB COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H](C)O)c1 5027694 VKIGSOLUEUBDGP-XOBRGWDASA-N 411.454 2.971 30 40 HFEB COc1cccc(CN2/C(=N/C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 5271246 XUTBIJKZDJZMNH-MYLWSRITSA-N 422.572 2.873 30 40 HFEB O=C(Nc1ccc(F)cc1)c1cccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1 6738967 LRTDSKHTNYSMOG-CVEARBPZSA-N 405.476 2.568 30 40 HFEB CCCS(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(C#Cc3ccccn3)c2)C1 48331957 VMAZYGDLVSECPZ-IBGZPJMESA-N 411.527 2.872 30 40 HFEB C#CCNC(=O)c1ccccc1NC(=O)CCCNC(=O)c1ccccc1OCC 58247743 OYWNIUZOCATSOD-UHFFFAOYSA-N 407.470 2.597 30 40 HFEB CCCCCCCOc1ccc(/C=c2/sc3nc(=O)c(C)nn3c2=O)cc1OC 98046351 HDRPXROCXUVSCZ-QGOAFFKASA-N 415.515 2.725 30 40 HFEB C/C(=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc2ccccc2c1O 101160384 ANEBIRIUHWKJCE-RGVLZGJSSA-N 400.416 2.937 30 40 HFEB CCOC(=O)C1=C(C)N=C(SCC#N)N[C@@H]1c1cc(OC)c(OC)c(OC)c1 408991853 RGNSKXUQYKGJFT-MRXNPFEDSA-N 405.476 2.807 30 40 HFEB COc1cc(OC)c(C=Nn2c(O)nc3ccccc3c2=O)cc1Br 409344199 JJQLBZPDPSVWCF-UHFFFAOYSA-N 404.220 2.764 30 40 HFEB Cc1cc(C)n([C@H](CNC(=O)C(=O)Nc2cc(Cl)ccc2C#N)c2ccco2)n1 575613453 HQMVBFVMLQQLLY-QGZVFWFLSA-N 411.849 2.962 30 40 HFEB CCOP(=O)(OCC)/C(=N/OC(=O)c1ccccc1Br)C(N)=O 2267324 ACGXWCFUHSBTCG-FOWTUZBSSA-N 407.157 2.671 30 40 HFEB NC(=S)N/N=C/c1cc(Br)ccc1OCC(=O)Nc1ccccc1 2760102 KECNWEOQXAPQQL-DJKKODMXSA-N 407.293 2.634 30 40 HFEB C=CCNC(=S)Nc1cccc(NC(=O)C[C@@H](NCc2ccccc2)C(=O)O)c1 5258971 YOEMNRUTKZHMNK-GOSISDBHSA-N 412.515 2.731 30 40 HFEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2OC)c1 20230425 TWVYJYIAOGAZDD-FQEVSTJZSA-N 410.470 2.844 30 40 HFEB Cc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 101305626 DTCWTDKXTQPWJK-CQOSDQHZSA-N 416.524 2.675 30 40 HFEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(C(=O)OC)cc2)S1 409092800 XAMJEQONYMJBSN-KAMYIIQDSA-N 403.456 2.821 30 40 HFEB CC(C)N1CCN(CC#CCOC2CCN(c3cnc4ccccc4n3)CC2)CC1 1889130404 XLIRTJRFYBHGRF-UHFFFAOYSA-N 407.562 2.645 30 40 HFEB C=CCNc1nc(C(=O)O[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)cs1 4503596 FQIDDJIJOKCTFB-CQSZACIVSA-N 416.503 2.762 30 40 HFEB CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1cccs1 6412318 WCNYJIXSGRXONZ-SELCWUDQSA-N 414.483 2.503 30 40 HFEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cc2ccc3ccccc3c2)CC1 8412362 NVORZWNLEDDPDV-UHFFFAOYSA-N 419.506 2.787 30 40 HFEB CN(C(=O)CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)C1(C#N)CCCCC1 14198286 PDSWHIUMVHHMQE-FQEVSTJZSA-N 400.504 2.516 30 40 HFEB COC(=O)[C@]1(NC(=O)CCc2ccc(C#N)cc2)CCCN(Cc2ccccc2)C1 79071300 XJYZRAKNBAICMZ-DEOSSOPVSA-N 405.498 2.815 30 40 HFEB CCCCCCCn1c(CN2C[C@H](C)C[C@@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C 96019722 WVNGTJQXKCBFHV-IAGOWNOFSA-N 403.571 2.882 30 40 HFEB CC/C(NCCc1ccc(OC)c(OC)c1)=C1\C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O 100158106 RCAMWLJSPXKAOG-RMWKRFJVSA-N 417.502 2.857 30 40 HFEB biogenic C=CCOc1cccc(NC(=O)CN(c2ccc(OC)cc2OC)S(C)(=O)=O)c1 408629915 KHTVDPVTHFIGKC-UHFFFAOYSA-N 420.487 2.673 30 40 HFEB Cc1ccc(S(=O)(=O)OCCOCCOCCCNC(=O)OC(C)(C)C)cc1 1857780959 QVGALZBNBHGWIY-UHFFFAOYSA-N 417.524 2.648 30 40 HFEB CCOC(=O)CNc1snc(N2CCN(c3cccc(Cl)c3)CC2)c1C#N 3134572 MGNLWTGQMKFDRU-UHFFFAOYSA-N 405.911 2.970 30 40 HFEB N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)cc1 14240621 KXQIKQDXRWFWID-UHFFFAOYSA-N 409.511 2.544 30 40 HFEB COc1ccc(Br)cc1CC(=O)NS(=O)(=O)Cc1ccccc1C#N 72305059 KIKCWNAEQWTMQB-UHFFFAOYSA-N 423.288 2.518 30 40 HFEB CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC#CCOc1ccccc1C(N)=O 90610520 TWWOAYYYPTYLCG-UHFFFAOYSA-N 400.862 2.795 30 40 HFEB COc1cc(Br)c(O)c(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1 408591139 RMYCFTDINYPPNL-KBIMSMNXSA-N 417.259 2.550 30 40 HFEB C#CCOc1c(Cl)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1OC 409106296 RDIFKJLHOUJZCV-GMROUXNLSA-N 409.847 2.958 30 40 HFEB Cc1nc(Nc2nc(C(=O)N3CCCC3)cs2)cc([C@H]2CCCN(CC#N)C2)n1 585294446 RPJQWRVMNVSSKS-HNNXBMFYSA-N 411.535 2.924 30 40 HFEB CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1ccc(OCC#N)c(OC)c1 2773769 AAGYZRPYYGBFNV-HXUWFJFHSA-N 407.426 2.926 30 40 HFEB C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OC)c(OC)c1OC)CC(=O)N2 4944358 NPVNEISHWAHMOR-NSHDSACASA-N 403.460 2.548 30 40 HFEB CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc[n+](C)c1 12408346 GYVKILVBSANRGK-XLIONFOSSA-O 405.474 2.759 30 40 HFEB C=CCn1c(C)nnc1SCC(=O)Nc1ccc(Br)cc1C(=O)O 13348638 FKNQGPROBCUPHZ-UHFFFAOYSA-N 411.281 2.964 30 40 HFEB C=CCN1/C(=N/C(=O)c2ccc(Cl)cc2Cl)S[C@@H]2CS(=O)(=O)C[C@H]21 13623759 UGMNCQKSAMEWJN-WFDFJMSYSA-N 405.328 2.890 30 40 HFEB O=C(O)CC1(CC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)CCCCC1 24150774 JOGFITZEUMSTQO-UHFFFAOYSA-N 421.519 2.911 30 40 HFEB O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1)c1ccccc1 103730729 HNPWWOKSGNFWTM-JDGZLABWSA-N 400.525 2.640 30 40 HFEB COc1ccc(N2/C(=N/C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 5304853 XEWMXWBCFDRJSC-ZEYQEJGOSA-N 416.524 2.539 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)c(OC)c1 13722878 AEHTVDJJQSVKOV-LJQANCHMSA-N 414.458 2.827 30 40 HFEB C#CCOc1c(I)cc(I)cc1C=O 15012121 IUHGJAGFTFRDBU-UHFFFAOYSA-N 411.964 2.720 30 40 HFEB CCOC(=O)c1c(NC(=O)C[C@@H]2S/C(=N\C)N(C)C2=O)sc2c1CC[C@H](C)C2 16844463 KQIXCFROECSWIJ-XACYAZLMSA-N 423.560 2.938 30 40 HFEB N#CCCNS(=O)(=O)c1cccc(C(=O)Nc2nc3c(s2)CCCCC3)c1 21138849 HSANCRGYRGUZQX-UHFFFAOYSA-N 404.517 2.856 30 40 HFEB C#CCNC(=O)CCNC(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2ccccc12 58154076 KOWVBOAOMPLKGO-UHFFFAOYSA-N 417.465 2.788 30 40 HFEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccncc2)c1 102510333 HJJMCOKADGAASK-NHFXJNLRSA-N 418.453 2.799 30 40 HFEB CSc1ncc(CN2CCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)cn1 585294105 OAXJBRMWRKEHBC-SFHVURJKSA-N 404.503 3.336 30 40 HFEB O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 5241585 SKMQESPWVCRPOH-ZSBAHVMLSA-N 414.552 2.916 30 40 HFEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C)o1 8972484 XTBOLJBZUUDUKE-LJQANCHMSA-N 413.426 2.974 30 40 HFEB N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H]3CCc4ccccc43)CC2)cc1 12995534 XXIGHVDRULYCKR-OAQYLSRUSA-N 409.511 2.763 30 40 HFEB C#CCNS(=O)(=O)c1cccc(C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c1 16227043 LGKGALZVDBWHKI-NOCBQHASSA-N 400.544 2.933 30 40 HFEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@H]1c1ccc(OC)c(OC)c1 102805476 KVCDCQKZJVDFIR-SELCWUDQSA-N 401.415 2.673 30 40 HFEB C=C(C)Cn1c(=O)c2c(nc3n(-c4ccc(OC)c(Cl)c4)c(C)cn23)n(C)c1=O 4386485 YRCYCSSRZURVQU-UHFFFAOYSA-N 413.865 2.685 30 40 HFEB C=CCn1c(=O)c2c(nc3n(-c4ccc(OC)c(Cl)c4)c(C)c(C)n23)n(C)c1=O 4912347 HHWBWNSBGUFNMX-UHFFFAOYSA-N 413.865 2.603 30 40 HFEB NC(=O)c1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)cc1 6931737 IOHGDYCDPYCBLO-DHRITJCHSA-N 414.421 2.662 30 40 HFEB C/N=C1\S/C(=C\c2cc(I)cc(OC)c2O)C(=O)N1C 6947116 HGLKNUPGCWOZGC-ANKWJQRPSA-N 404.229 2.537 30 40 HFEB COc1ccc(NC(=O)N[C@H](C)c2cccc(C#N)c2)cc1S(=O)(=O)NC1CC1 610326384 LVEVPLSKVQASHM-CYBMUJFWSA-N 414.487 2.890 30 40 HFEB CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)NC1(C#N)CCCCC1 5538432 KDNQWTLCYBZNHW-UHFFFAOYSA-N 418.567 2.635 30 40 HFEB O=C1N(C[C@H]2CO2)[C@@H](c2ccccc2)N2C(=O)N(C[C@@H]3CO3)[C@H](c3ccccc3)N12 13509830 JNKSXJHURXOFMG-JVSBHGNQSA-N 406.442 2.572 30 40 HFEB CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12/C=N/O 97973722 FSQKNRCHTXKHBA-RIWKLVRHSA-N 417.502 2.678 30 40 HFEB C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1Br 408692634 RGCYIENUQKHZKL-GXDHUFHOSA-N 417.259 2.866 30 40 HFEB CCOc1cc(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC)ccc1OCC#N 19826602 OLDSEHKYJWUUQF-UHFFFAOYSA-N 400.431 2.568 30 40 HFEB Cc1cc(C#N)ccc1Oc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-] 58248037 BGJONXKYWCXEDA-UHFFFAOYSA-N 403.416 2.588 30 40 HFEB CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 4748304 TYDJTKYPRTVNEB-CEDBDYPOSA-N 416.514 2.807 30 40 HFEB Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cc1C 20310000 QRJNGNVWIXUAPP-HXUWFJFHSA-N 409.486 2.934 30 40 HFEB Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccccc1)n2Cc1cccc(Cl)c1 96306580 ZNUXBFDDBOVZOA-SSDVNMTOSA-N 408.849 2.571 30 40 HFEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F 101306161 XNIRJZDDCYCENJ-ZWTLYLSISA-N 422.478 2.809 30 40 HFEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1N=Cc1ccccc1I 408918269 IHWGBTCDSOIMNK-UNXFNURESA-N 418.234 2.678 30 40 HFEB CCOC(=O)[C@H](C)Oc1ccc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409408972 SHSGXZQOLJXQFD-HHDFAXHISA-N 416.861 2.811 30 40 HFEB Cc1ccc(S(=O)(=O)NC2=C([n+]3cccc(C)c3)C(=O)c3ccccc3C2=O)cc1 3067588 NCEDOBFCULWKIA-UHFFFAOYSA-O 419.482 2.817 30 40 HFEB N#Cc1ccccc1NC(=O)COC(=O)c1ccc(I)cc1 5113088 LHFNQSDRHDUQNW-UHFFFAOYSA-N 406.179 2.958 30 40 HFEB C=CCn1c(SCC(=O)N2C[C@H](C)O[C@@H](C)C2)nnc1-c1ccc([N+](=O)[O-])cc1 10540719 FDVVSIQHBDBODJ-KBPBESRZSA-N 417.491 2.767 30 40 HFEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)s1 102862585 VHBFNMXLLDSUMG-UYTDBDHRSA-N 403.479 2.882 30 40 HFEB C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC 408802852 IFJRCRDRUVGBGO-LDADJPATSA-N 404.422 2.990 30 40 HFEB CCOC(=O)c1n[nH]cc1CN1CCC[C@@H]1c1ccnc(Nc2ccc(C#N)nc2)n1 585293033 CJRHXKCHHKPVIR-GOSISDBHSA-N 418.461 2.724 30 40 HFEB COc1c(CN2CCC[C@@H]2c2cccc(Nc3ncc(C#N)s3)n2)c(C)nn1C 585294708 UHSYMKRKWSHXHK-QGZVFWFLSA-N 409.519 3.541 30 40 HFEB N#Cc1ccccc1S(=O)(=O)N1CC[C@H]2CN(c3ccc(C(F)(F)F)cn3)C[C@H]21 1889205969 NVUKGINMXJQZQB-GOEBONIOSA-N 422.432 2.871 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)cc2)cc1OC 5800778 WDQKMLZULBVCOF-JBCNATCCSA-N 424.497 2.996 30 40 HFEB C=CCNc1nnc(SCC(=O)NCC(=O)Nc2c(C)cc(C)cc2C)s1 9252532 GHJDBNJTHVDGHW-UHFFFAOYSA-N 405.549 2.908 30 40 HFEB N#CCN(CC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1)C1CCCCCC1 89841162 SFNFKYPQDACHII-HXUWFJFHSA-N 403.548 2.755 30 40 HFEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F)C1CC1 5246412 QHJFOVKUSNHYDR-SDKJVGCKSA-N 404.435 2.717 30 40 HFEB C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)N3[C@@H](C)CCC[C@H]3C)cc2)C1 8222212 GNJCBKJDMCIUAW-FGTMMUONSA-N 413.518 2.510 30 40 HFEB CCOC(=O)C/C(=N\Nc1ccccc1[N+](=O)[O-])NNc1ccccc1[N+](=O)[O-] 16577031 MVYPBIIROXCADB-UHFFFAOYSA-N 402.367 2.798 30 40 HFEB O=S(=O)(/N=C(\O)c1cc(I)ccc1F)c1cccnc1 84425190 WJZXGWNOQNEEIG-UHFFFAOYSA-N 406.176 2.519 30 40 HFEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2c[nH]c3ccccc23)[C@H]1c1cccnc1 102747918 KAFVJDJOEYNEPT-YDJIHCHBSA-N 404.470 2.936 30 40 HFEB C=CCNC(=O)c1ccccc1NC(=O)c1cc(N(C)S(C)(=O)=O)ccc1Cl 222495744 URRYTZDJSDXHSU-UHFFFAOYSA-N 421.906 2.904 30 40 HFEB O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@H]1/C=N/Nc1ccc([N+](=O)[O-])cc1 408739868 BCKHFGCSKJEPGW-FRSZACSASA-N 417.834 2.710 30 40 HFEB COc1ccc(/C=N/n2c(-c3n[nH]c4c3CCC4)n[nH]c2=S)c(OC)c1OC 5625608 OXNRLOKLAIEJIC-DJKKODMXSA-N 400.464 2.727 30 40 HFEB Cc1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 101305748 ZADKYXICIOWJKQ-UGJKGHESSA-N 418.515 2.978 30 40 HFEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C)o1 102607643 WKRULKMZFRWHPB-LFVOPCPISA-N 413.426 2.817 30 40 HFEB COc1cc(/C=N\N=C(N)N)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 199401635 PFDXRANOFFPZPA-ZBKNUEDVSA-N 422.239 2.552 30 40 HFEB C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccccc1F)S(C)(=O)=O 220305584 QGZWCBWZCOHFDC-CQSZACIVSA-N 419.478 2.535 30 40 HFEB CCc1ncnc(N(C)CC2CCN(c3nc4c(cc3C#N)COCC4)CC2)c1F 1888869600 JYPDJPWGDSNZIE-UHFFFAOYSA-N 410.497 2.870 30 40 HFEB C=CCSc1nc2ccccc2c(=O)n1NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1 2087131476 VTZNSSMXSWVLPZ-HNNXBMFYSA-N 420.494 2.798 30 40 HFEB N#CCc1ccc(NC(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)cc1 15030499 VSSNYNKQIUZPDS-MRXNPFEDSA-N 408.483 2.552 30 40 HFEB C#CC(CC)(CC)NC(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 18968518 SINPVHOPALTACS-UHFFFAOYSA-N 423.513 2.978 30 40 HFEB C=CCn1/c(=N/C(=O)c2ccccc2SC)sc2cc(S(N)(=O)=O)ccc21 101041370 NYPXUXQOOGXNLT-ZZEZOPTASA-N 419.553 2.999 30 40 HFEB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(CC#N)cc1 225149542 JVTJHTXSXAHGIR-LJQANCHMSA-N 401.488 2.945 30 40 HFEB COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(C#N)c2)CC1 226081272 AFRNLHAOMXEYIS-UHFFFAOYSA-N 413.499 2.915 30 40 HFEB C#Cc1ccccc1CN1CCO[C@]2(CCCC[C@H]2NC(=O)c2cnc(C)cn2)C1 306139587 TVMZVUAHCCYJTA-ISKFKSNPSA-N 404.514 2.710 30 40 HFEB C#CCSc1nc2c(c(=O)[nH]1)[C@H](c1cc(Br)ccc1F)CC(=O)N2 4944259 XYQIOJKNESVWTB-JTQLQIEISA-N 408.252 2.871 30 40 HFEB COc1ccccc1/N=C1\S[C@H](C(=O)Nc2cccc(C(=O)O)c2)CC(=O)N1C 4996589 QAPHXOXUKZXPNO-HZSHHLKBSA-N 413.455 2.984 30 40 HFEB CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)c(Cl)c1 5163992 CKFATUHNVYJSLR-YPGHYDSLSA-N 402.925 2.750 30 40 HFEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N/Nc3nc(N)ncc3[N+](=O)[O-])c2C)cc1 9087030 XKABWJJJPWXRLK-AUEPDCJTSA-N 423.433 2.997 30 40 HFEB C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34/C=N\O)[C@]1(O)CC[C@@H]2C1=COC(=O)C1 118917620 SLLODQQGCJRULY-QAHOWVJJSA-N 419.518 2.507 30 40 HFEB CCS(=O)(=O)N1CCc2cc(C(=O)COc3ccc(C#N)cc3OC)ccc21 5429908 AOCYDJZRDZVRII-UHFFFAOYSA-N 400.456 2.541 30 40 HFEB CCN(CC)S(=O)(=O)c1ccc(N/N=C2\C(=O)N(c3ccccc3)N=C2C)cc1 5524634 RLJADYWVFZSCJC-QOCHGBHMSA-N 413.503 2.908 30 40 HFEB COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1Cl 10339304 MPWDPLGLHDAMJI-INIZCTEOSA-N 414.889 2.939 30 40 HFEB Cn1c(SCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)nc2ccccc21 25685657 UVJYIHCQPPFMQP-UHFFFAOYSA-N 405.527 2.881 30 40 HFEB N#Cc1nc(C2CC2)oc1N1CCN(C(=O)c2cncc(Br)c2)CC1 40087054 PTFFBNBXVMWVGI-UHFFFAOYSA-N 402.252 2.544 30 40 HFEB COCCn1c(SCC(=O)Nc2cccc(C#N)c2)nc2ccsc2c1=O 57425850 BSKCXSPGJNHZNU-UHFFFAOYSA-N 400.485 2.707 30 40 HFEB Cc1cccc(/N=C2\S[C@@H](C)CN2C(=O)CN2C(=O)NC3(CCCC3)C2=O)c1 61704064 MPDGIYKQTKPRNI-MPHHAOFMSA-N 400.504 2.811 30 40 HFEB Cc1ccccc1N1/C(=N\C(=O)Cc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 101311983 VEQZHRJTAIYHRF-ZYGCFWSJSA-N 400.525 2.839 30 40 HFEB Cc1ccc(C(=O)O)cc1S(=O)(=O)ON1C(=O)c2cccc3cccc(c23)C1=O 226857558 AQCKQXYQOGKWTC-UHFFFAOYSA-N 411.391 2.763 30 40 HFEB O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@@H]1/C=N/Nc1ccccc1 408743329 VRFJYJPHFRQTAJ-LEBHLANCSA-N 417.288 2.911 30 40 HFEB C=CCn1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c2ccccc21 409148722 QTYKDNHEHHSEBF-LDADJPATSA-N 411.483 2.722 30 40 HFEB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3sccc3C#N)cc2)C[C@H](C)O1 2692872 CVULXFAMUDUOTQ-STQMWFEESA-N 405.501 2.670 30 40 HFEB C=CCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(C(=O)OCC)CC1 4326473 CQNUWVSWXKUKKI-INIZCTEOSA-N 408.458 2.746 30 40 HFEB C[C@@H](NC(=O)Cn1c(=O)c(C#N)c2n(c1=O)CCCCC2)c1ccc2ccccc2c1 14242607 INMLPLPQNXECBW-MRXNPFEDSA-N 416.481 2.639 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccccc2F)cc1F 16737220 BHZAXZQULXWJRB-SFHVURJKSA-N 403.381 2.934 30 40 HFEB C=CCN1CCN(C(=O)CCOC)C[C@@H](Cc2ccc(-c3cccnc3)cc2)C1=O 19593183 RXBKWZQXQMJRNE-JOCHJYFZSA-N 407.514 2.801 30 40 HFEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc3c(cc1Br)OCO3)[C@H]1C=C[C@H]2CC1 100052280 RUFGSPYMQCBMRA-DJKHUFBLSA-N 403.232 2.709 30 40 HFEB N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl 101303744 VSLKGFCGSYPKNR-LVOBAJNXSA-N 404.300 2.508 30 40 HFEB COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccc1F 9411347 AXFYAGIEBUOSSE-LJQANCHMSA-N 413.401 2.822 30 40 HFEB N#Cc1cnc(SCC(=O)Nc2ccccc2C(=O)Nc2ccccc2)nc1N 10323192 SNEXHVJBROBZFP-UHFFFAOYSA-N 404.455 2.914 30 40 HFEB COc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)cc1[N+](=O)[O-] 409404987 FPMMHHKNBFNZGI-LBLXLQPISA-N 420.219 2.507 30 40 HFEB COc1ccccc1CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 5204900 ULINVURBAZNVTN-WLOXRLQYSA-N 416.524 2.539 30 40 HFEB COc1ccccc1CN1/C(=N/C(=O)C2CCCCC2)S[C@@H]2CS(=O)(=O)C[C@H]21 5323460 CZLDWRRISMTDSF-MGVNEBLISA-N 422.572 2.873 30 40 HFEB N#Cc1ccccc1CSCCNC(=O)c1ccc(N2CCCS2(=O)=O)cc1 12974041 GQWNLAKTXXYCFO-UHFFFAOYSA-N 415.540 2.761 30 40 HFEB CS(=O)(=O)N1CC[C@H](C(=O)Nc2ccc(CC#N)cc2)Oc2ccc(Cl)cc21 38849893 YFONJHZMKVQJIE-GOSISDBHSA-N 419.890 2.962 30 40 HFEB CCCCCn1/c(=N\C(=O)c2ccncc2)c(C#N)cc2c(=O)n3ccccc3nc21 102920796 IPFKUTYLTLTSCZ-OOAXWGSJSA-N 412.453 2.847 30 40 HFEB C/N=C1/S/C(=C\c2cc(I)cc(OC)c2OC)C(=O)N1C 408860206 YUXVLSAWIOZNLK-HKVQIXTNSA-N 418.256 2.840 30 40 HFEB CC(C)CN1C(=O)S/C(=C\c2ccc(CN(CCC#N)S(C)(=O)=O)o2)C1=O 409138628 FQQHMGMXDWROEQ-DHDCSXOGSA-N 411.505 2.647 30 40 HFEB COc1cccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1O[C@H](C)C(=O)O 409249212 SQACKSGPJKJFCQ-SVXRXWARSA-N 404.335 2.810 30 40 HFEB COc1cccc2sc(N3CCN(c4nc5c(cc4C#N)COCC5)CC3)nc12 2087048796 KFOIGSNKLOYFEE-UHFFFAOYSA-N 407.499 2.971 30 40 HFEB CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)c(C)c1 16741033 AKQFUYRMSNFJRT-OJVXUPTESA-N 417.350 2.769 30 40 HFEB C/N=C(\N)N/N=C(/C)c1ccc2sc3ccc(/C(C)=N\N/C(N)=N/C)cc3c2c1 17125807 XCSSSGMWRCNFBK-RSKRUZOQSA-N 408.535 2.571 30 40 HFEB CCN(CC(=O)Nc1ccccc1SCC#N)Cc1nc2ccccc2c(=O)[nH]1 23409402 PAJTXSYPOVWXHD-UHFFFAOYSA-N 407.499 2.999 30 40 HFEB CC(C)(C)OC(=O)N1CCN(c2ccc(C#N)cc2Br)C[C@H]1C(=O)O 95080814 HRCNLBZMLGFFEI-AWEZNQCLSA-N 410.268 2.831 30 40 HFEB C=CCNc1nnc(S(=O)(=O)[C@@H](C(=O)N2CCCCC2)c2ccccc2)s1 97164779 JILWWCPJJKUIIT-OAHLLOKOSA-N 406.533 2.664 30 40 HFEB COc1c(/C=N/O)c(CCN(C)C(=S)NCCc2ccccc2)cc2c1OCO2 100765424 JZCMZHHYMOUSSK-YDZHTSKRSA-N 415.515 2.824 30 40 HFEB biogenic CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 101312216 BTWYQMBYOICNAT-BREGNPSQSA-N 417.350 2.851 30 40 HFEB O=C1[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O 2932250 ROTCRKQINHPNEV-BUVXMNRISA-N 420.219 2.594 30 40 HFEB C#CCOc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1OC 4599247 DKWPBXUFSWFGAN-WJDWOHSUSA-N 410.426 2.678 30 40 HFEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(O)cc1 4765524 VCBASRSLEQYOGP-OEPMTFCVSA-N 413.470 2.957 30 40 HFEB C[C@@H](OC(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1)C(=O)Nc1ccc(C#N)cc1 6150427 ZIJRFOHMYNPKMK-APWZRJJASA-N 405.454 2.520 30 40 HFEB N#Cc1c2n(c(=O)n(Cc3cn(-c4ccccc4)nc3-c3ccccc3)c1=O)CCC2 7187474 FGOHOGHPEZIDRQ-UHFFFAOYSA-N 409.449 2.729 30 40 HFEB CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(O)c(OC)c2)c([N+](=O)[O-])c1 9443004 CAUDNKRSINTSCS-XDHOZWIPSA-N 422.463 2.786 30 40 HFEB COC(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)cc1 40134656 AGMKRBLQSFYBBV-PYCFMQQDSA-N 415.471 2.538 30 40 HFEB COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)Nc1ccc(CC#N)cc1 226075666 IORQFXWIKXAOCG-UHFFFAOYSA-N 407.879 2.674 30 40 HFEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OC 254612920 OXNMFNLKMCJNFD-LWWSYDQCSA-N 405.248 2.607 30 40 HFEB C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1OC 408706003 SMIQFONUBFPZRM-UHFFFAOYSA-N 416.499 2.697 30 40 HFEB N#Cc1ccc(N2C[C@@H]3CCN(S(=O)(=O)Cc4cccc(Cl)c4)[C@@H]3C2)nc1 1889205944 CDZMOBHZWDPHOX-FUHWJXTLSA-N 402.907 2.647 30 40 HFEB CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N(CCC#N)c2ccccc2)C1=O 2636824 NFIJQVXSLMTLKS-QFIPXVFZSA-N 408.433 2.930 30 40 HFEB O=c1nc(N/N=C/c2cccc(OCc3ccc(Br)cc3)c2)cn[nH]1 4749648 OOSOUTORJSKDIR-DJKKODMXSA-N 400.236 2.952 30 40 HFEB COCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(O)c(OC)c1 6239006 SSWXMESRMZEBHW-IBGZPJMESA-N 413.426 2.634 30 40 HFEB CCOC(=O)c1c(NC(=O)C[C@@H]2S/C(=N\C)N(C)C2=O)sc2c1CCCC2 12413856 HPKFDKVYYXYMAE-OUIWWDRTSA-N 409.533 2.692 30 40 HFEB C[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N(CCC#N)c2ccc(F)cc2)C1=O 12981355 HRQBHZMAKULOSZ-OAQYLSRUSA-N 412.396 2.679 30 40 HFEB C=CC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1cccc(OC)c1 13139008 YVFYVBLUEAEFIH-KRJGEVQMSA-N 408.483 2.999 30 40 HFEB CCc1ccc(OCC(=O)/N=C(/NCCc2c[nH]cn2)Nc2nc(C)cc(C)n2)cc1 17831965 CDLBWNJBEPHGAH-UHFFFAOYSA-N 421.505 2.585 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)c(O)c1 20309820 ARVFBWVNPJMONG-HXUWFJFHSA-N 410.470 2.931 30 40 HFEB Cc1cc(NC[C@H]([C@@H]2CCOC2)N2CCOCC2)n2c(nc3ccccc32)c1C#N 24204530 WHURJHAJHBBEJP-DYESRHJHSA-N 405.502 2.817 30 40 HFEB CC1(C)Cc2c(C#N)c(OCC(=O)Nc3ccccc3)nc(N3CCOCC3)c2CO1 40266885 HHOUYTIXBBIVLT-UHFFFAOYSA-N 422.485 2.659 30 40 HFEB Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(F)cc1)n2CCCc1ccccc1 96306631 WJEBOZLOTIAXFO-ZVHZXABRSA-N 420.448 2.641 30 40 HFEB COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)c1 102881729 LSSAJJPRHQAHBN-JBCNATCCSA-N 424.497 2.996 30 40 HFEB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(CC#N)cc2)cc1Cl 226058207 FBNUKSQNQXUDGK-UHFFFAOYSA-N 407.879 2.674 30 40 HFEB CC(=O)N[C@@H]1CCCC[C@]12CN(Cc1ccc(C#N)cc1Br)CCO2 306129727 ILDPWBIOEINSFG-MOPGFXCFSA-N 406.324 2.970 30 40 HFEB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(OCC#N)c(OC)c2)C1=O 409212016 LJELAQWWFQNRQI-KPENOIPVSA-N 404.444 2.976 30 40 HFEB CC(C)(C)OC(=O)N1CCO[C@H](c2cccc(C#Cc3cnn4cccnc34)n2)C1 2037844380 URXPJKDAMPPGSR-IBGZPJMESA-N 405.458 2.833 30 40 HFEB O=C(Nc1ccc(F)cc1)c1cccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1 6738968 LRTDSKHTNYSMOG-HOTGVXAUSA-N 405.476 2.568 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cc1C 17138240 TUBIFZFDGUOPJM-HXUWFJFHSA-N 409.486 2.929 30 40 HFEB biogenic CCN1CCN(Cc2c(O)ccc3c2O/C(=C\c2ccc4c(c2)OCO4)C3=O)CC1 20517435 LDPINNNGSKUZDN-MTJSOVHGSA-N 408.454 2.875 30 40 HFEB C=CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(-n2cccn2)cc1 67870688 SOGAMYIPYCSSRL-CNNODRBYSA-N 424.618 2.987 30 40 HFEB biogenic,in-vitro COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2)cc1 101310830 TWLBLUDLMOXFDY-XJUSPUEMSA-N 416.524 2.539 30 40 HFEB Cc1ccccc1N1/C(=N\C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 101312038 ANXYAPAEGDWHHL-XJUSPUEMSA-N 416.524 2.675 30 40 HFEB CO[C@@H]1CC(=O)[C@]23C(=O)N[C@H](CC(C)C)[C@@H]2C(C)=C[C@H](O)[C@@H]3C=CCC[C@@H]2O[C@@]21C 1534676400 DHCMROBHCOUVLU-NPFGREKUSA-N 417.546 2.552 30 40 HFEB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)N(CCC#N)CCC#N)c2)C1 3304934 DXDWNGFGHJZVRN-IRXDYDNUSA-N 402.520 2.623 30 40 HFEB CCOC(=O)C1CCN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]23)CC1 4086443 FYSKYOJRRBPEMJ-FXSVLNLJSA-N 405.535 2.789 30 40 HFEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(O)cc2)cc1 20102485 POQWATHYIYODIX-NRFANRHFSA-N 422.481 2.611 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)c(O)c1 20309729 WBWOLBLBQRIDSL-GOSISDBHSA-N 416.499 2.992 30 40 HFEB COc1ccc(C)cc1NC(=O)CO/N=C(\N)c1ccc(OC(F)F)c(OC)c1 39969544 FQENIJKICPGLST-UHFFFAOYSA-N 409.389 2.889 30 40 HFEB Cc1ccc(Br)cc1S(=O)(=O)/N=C(\O)[C@H](C)OC[C@H]1CCCO1 95377652 TZOSWMCSMAGZJQ-WCQYABFASA-N 406.298 2.987 30 40 HFEB COCCCN1C(=O)/C(=C/c2ccco2)S/C1=N/S(=O)(=O)c1ccccc1 100895790 CPDKFZUPFXYRFU-XPRMTSCQSA-N 406.485 2.977 30 40 HFEB O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccccn2)/C1=C(\O)c1ccc(F)cc1 102805165 DMIAGCYPCOKRNB-LFVOPCPISA-N 406.417 2.929 30 40 HFEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 102925806 MFZCDHIHSSWHCT-LFVOPCPISA-N 409.442 2.887 30 40 HFEB COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)ccc1OCC#N 106758752 XCPHXIAHHKLPQY-ATVHPVEESA-N 415.471 2.646 30 40 HFEB O=C(O)c1ccc(-c2ccc(/C=N\Nc3ncc(F)c(N4CCOCC4)n3)o2)cc1 408730579 RJGVCDHDHSWPCE-KSEXSDGBSA-N 411.393 2.857 30 40 HFEB O=C(O)COc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Cl 409356639 GUPXXDNGLWLVAO-UHFFFAOYSA-N 408.197 2.755 30 40 HFEB COc1cccc(N2/C(=N/C(=O)Cc3cccs3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 9510627 VQZBPMXNHWPXNI-MKRGEVTBSA-N 422.553 2.601 30 40 HFEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccccc2C)nnc1[C@H]1CCS(=O)(=O)C1 12789360 KAFIQENUVGFNET-GJZGRUSLSA-N 420.560 2.794 30 40 HFEB C=CCOc1ccccc1C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O 12945032 CPGKCHBIKLIXRV-UHFFFAOYSA-N 402.472 2.994 30 40 HFEB COC(=O)c1ccc(N2C(=O)C[C@@H](S/C(=N/c3ccccc3)NC#N)C2=O)cc1 13573296 SFVUIVZZLRAKSQ-MRXNPFEDSA-N 408.439 2.597 30 40 HFEB O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1)c1ccccc1 32507303 CFVBDASXBSZZRB-JROKQLJMSA-N 404.488 2.737 30 40 HFEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(F)cc2)nnc1[C@H]1CCS(=O)(=O)C1 32777576 IXTYYEHCWRARDX-STQMWFEESA-N 424.523 2.625 30 40 HFEB Cc1ccccc1N1/C(=N\C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 101312039 ANXYAPAEGDWHHL-CQOSDQHZSA-N 416.524 2.675 30 40 HFEB C=CCOc1c(I)cc(/C=N\NC(=S)NCC)cc1OC 108154137 OKNAWWLCMMICEP-MFOYZWKCSA-N 419.288 2.683 30 40 HFEB O=C(CCc1nc2ccccc2[nH]1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 12627495 KTWDKPGRCBEDKX-UHFFFAOYSA-N 411.487 2.605 30 40 HFEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccncc2)c1 17180633 WWHSRAONUQXADU-FQEVSTJZSA-N 418.453 2.955 30 40 HFEB CC(C)c1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 17836630 BBGUOQWKORCLHO-DJBIRCGCSA-N 408.545 2.590 30 40 HFEB CN1CCO[C@H](CN(CCOc2cccc(C#N)c2)CCOc2cccc(C#N)c2)C1 69899152 UVPCMYUYPFTICS-DEOSSOPVSA-N 420.513 2.520 30 40 HFEB CCOc1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(/N=C(\C)O)cc2)cc1 3439197 OYASULMYKCTMLB-ZDUSSCGKSA-N 405.476 2.999 30 40 HFEB N#Cc1c(NC(=O)CNc2cc3c(cc2[N+](=O)[O-])OCCO3)sc2c1CCC2 6045108 DZQTURIZJDTVSE-UHFFFAOYSA-N 400.416 2.838 30 40 HFEB CCOC(=O)COc1ccc(Br)cc1/C=C1\C(=O)N(CCC#N)N=C1C 8397774 BGPUOMQQIQOPIP-GDNBJRDFSA-N 420.263 2.906 30 40 HFEB C=CCN1C(SCc2ccc(Br)cc2)=N[C@H]2CS(=O)(=O)C[C@@H]21 9303977 LWHWHHOTVOSFBI-KBPBESRZSA-N 401.351 2.706 30 40 HFEB C=CCOc1ccc(CN(C)S(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1 15328898 VGCWHIMKMBGOLG-UHFFFAOYSA-N 400.500 2.981 30 40 HFEB O=S(=O)(/N=C(\O)c1cncc(Br)c1)c1ccc2c(c1)OCCCO2 42338951 WMUIAHFPJMIYEO-UHFFFAOYSA-N 413.249 2.699 30 40 HFEB C=CC(C)(C)[C@]12C=C(OC)C(=O)N3[C@H](C(C)C)C(=O)N[C@@]31N(OC)c1ccccc12 72320095 KANZNGGFUBNDNY-SXSPYAJSSA-N 411.502 2.699 30 40 HFEB biogenic,in-vitro CCOc1cc(/C=C2\SC(=O)N(CC(=O)OC(C)C)C2=O)ccc1OCC#N 106754590 VYULWRUUIJPYNW-YBEGLDIGSA-N 404.444 2.976 30 40 HFEB C[C@@H](NC(=O)CN(C1CC1)S(=O)(=O)c1ccc(C#N)cc1)[C@H]1C[C@H]2CC[C@H]1C2 245225195 PQCZBUHPKLUUPU-HSSOGYSNSA-N 401.532 2.652 30 40 HFEB CC(C)c1nc(N2CCN(CC(=O)Nc3nccs3)CC2)c(C#N)c2c1CCC2 20573485 KNZGKTFXGVKHAG-UHFFFAOYSA-N 410.547 2.783 30 40 HFEB CCOP(=O)(CO[C@H](COCc1ccccc1)COS(C)(=O)=O)OCC 96346767 GXAKNYJUUKMDPM-MRXNPFEDSA-N 410.425 2.788 30 40 HFEB O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2 101309620 RWJRVEMMXMVYRK-KZEAGGPKSA-N 404.557 2.515 30 40 HFEB N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl 101311921 YKYANFPRXLAOPT-LVOBAJNXSA-N 404.300 2.508 30 40 HFEB CCOC(=O)[C@H](C)Oc1ccc(Cl)cc1C=Nn1c(O)nc2ccccc2c1=O 409359975 NTLZDRJGQJGIEV-LBPRGKRZSA-N 415.833 2.968 30 40 HFEB Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)O[C@]3(C)[C@H]([N+](=O)[O-])CS(=O)(=O)[C@H]23)cc1 4784669 IZDMXNTUZUAPBC-SHJAMOMRSA-N 419.499 2.953 30 40 HFEB Cc1cc(Br)ccc1NC(=O)CNC(=O)COc1cccc(C#N)c1 6400777 PXUUGQHVZOJHBE-UHFFFAOYSA-N 402.248 2.763 30 40 HFEB O=C(Cc1cccs1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 9453133 VENLNVYLDQBVMF-LGCYAQKOSA-N 420.581 2.630 30 40 HFEB CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@H]2c1cccc([N+](=O)[O-])c1 12413001 UFFYUZFURUUZIN-BXTJHSDWSA-N 424.409 2.981 30 40 HFEB CCOCCCNC(=S)NCCNc1nc2ccc(OCC)cc2cc1C#N 20151253 WLXZDUMUCXTMCW-UHFFFAOYSA-N 401.536 2.808 30 40 HFEB N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1ccoc1)N1CCSCC1 253401720 NLEKIQAVSQDUCV-QGZVFWFLSA-N 418.906 2.649 30 40 HFEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccccn1 5799456 JCIJXBNXIINZKF-YDJIHCHBSA-N 409.486 2.854 30 40 HFEB CN1C(=O)NC(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(C(=O)O)cc1 17027870 SBUSGWOLBUVKES-CQSZACIVSA-N 401.378 2.913 30 40 HFEB NC(=O)COc1ccc(Cl)cc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2 20026401 AKHUTTUNPFMVLS-UHFFFAOYSA-N 400.862 2.905 30 40 HFEB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4c5ccccc5C=CN4[C@@H](C#N)[C@@H]3C2=O)cc1 26946375 AGXHHOGQOGPILH-UWHLTILDSA-N 413.433 2.902 30 40 HFEB CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12C(=O)Nc1ccc(Cl)cc12 85406001 WYMZLGLEPOLSNF-NRFANRHFSA-N 416.861 2.937 30 40 HFEB COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN(C)C)c1 102883281 RALJSLVXNVWFKO-LFVOPCPISA-N 414.458 2.670 30 40 HFEB O=C1NC(=Nc2ccccc2)S/C1=C/c1ccc(OCC(=O)N2CCOCC2)cc1 409018436 WULWCVFIWXNGIK-XMHGGMMESA-N 423.494 2.816 30 40 HFEB C#CCOc1ccc(Br)cc1/C=N/N1C(=O)[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C1=O 4526128 JYVQOJIERXJOCT-KBHKPLTMSA-N 413.271 2.992 30 40 HFEB OC1=Nc2c(Br)cc(F)cc2/C1=N\NC(=S)NC[C@@H]1CCCO1 6224176 NXKTZGZOOWTVHU-QMMMGPOBSA-N 401.261 2.537 30 40 HFEB CC(C)N1C(=O)c2ccccc2N2C(=O)CC[C@]21C(=O)OCc1ccccc1C#N 7566697 KBBVLCYEXHYRIP-HSZRJFAPSA-N 403.438 2.989 30 40 HFEB CCCCCCCC(=O)O[C@H]1[C@H]2[C@@H](CC1(C)C)C(=O)[C@]13O[C@H]1C(=O)[C@]1(CO1)[C@]23C 73311935 WEFMOIXWHANDPP-BAPOVYBWSA-N 404.503 2.999 30 40 HFEB CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1 9237987 QSVLWDMYTHXSGI-OVJMFRMASA-N 417.350 2.707 30 40 HFEB Cc1ccc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1[N+](=O)[O-] 12999017 NNZYGSVOWDCZKU-UHFFFAOYSA-N 402.432 2.626 30 40 HFEB COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccnc1 13734069 PADLNAFWGKKKEM-GOSISDBHSA-N 415.877 2.884 30 40 HFEB CNC(=O)c1nnn(/N=C\c2ccc(Cl)cc2)c1OCC(=O)c1ccc(C)cc1 33337979 NQFHBWRJROHACQ-KSEXSDGBSA-N 411.849 2.743 30 40 HFEB COc1ccc(/N=C2/S[C@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2C)cc1 83309926 SJDNKGVWHBXJOQ-UMIVRTMYSA-N 413.455 2.984 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)c(C)c1 102865370 SWAZLRNZAPGKCG-NHFXJNLRSA-N 409.486 2.772 30 40 HFEB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(COc2ccccc2[N+](=O)[O-])o1 409159912 BOSUHVZXTUVNBS-OPSHBLBPSA-N 407.382 2.908 30 40 HFEB C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(C(=O)OC)cc1 2502012 NJCQEQLTRRHZEE-QGZVFWFLSA-N 400.456 2.853 30 40 HFEB CC(C)N(C(=O)C[N+]12CC[N+](CC(=O)c3ccccc3)(CC1)CC2)c1ccccc1 3285979 CTLUABNOHXUHHS-UHFFFAOYSA-N 407.558 2.972 30 40 HFEB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccccn5)CC4)[C@H]3[C@@H]3O[C@@]132 4027402 YANBBNCTKQYYBJ-ZOSNMPELSA-N 411.546 2.729 30 40 HFEB biogenic C/C(Cl)=C\Cn1c(N/N=C/c2ccccc2Cl)nc2c1c(=O)[nH]c(=O)n2C 4663938 ZHHPCLQMGCLXTO-GWBBCWBUSA-N 407.261 2.665 30 40 HFEB O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccccc2)/C1=C(\O)c1ccccc1 5484041 TVSIIKYBDBTSAP-MRJHHRETSA-N 406.482 2.831 30 40 HFEB O=[N+]([O-])c1cc(/C=N/N=C(/Nc2ccccn2)c2ccccn2)c(O)c([N+](=O)[O-])c1 13476841 YXHFYSBSJPNOKG-SRZZPIQSSA-N 407.346 2.891 30 40 HFEB CC[C@]1(C)NC(=O)N(/N=C/c2cc(Br)cc(Br)c2O)C1=O 20934726 FADFIFJTLNCHBI-UDRREKMYSA-N 419.073 2.972 30 40 HFEB C=CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(N(C)C)cc1 67870686 YZQGKSINIOZBGF-BBTUJRGHSA-N 401.624 2.867 30 40 HFEB biogenic,in-vitro Cc1cc(C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)ccc1[N+](=O)[O-] 102787688 ABRYQBFMSYWHFB-UZYVYHOESA-N 416.459 2.968 30 40 HFEB CCN(CC)S(=O)(=O)c1ccc2c(c1)C(=O)[C@H](C#N)C(=O)N2Cc1ccccc1 103622049 JSEWEQGRVCBKKR-SFHVURJKSA-N 411.483 2.586 30 40 HFEB COc1cccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2C)c1 4715602 ABHDWBGGZYBVPT-HZSHHLKBSA-N 413.455 2.984 30 40 HFEB Cc1ccc(OS(=O)(=O)c2ccccc2)c(/C=N/NC2=NC(=O)[C@@H](C)S2)c1 8685741 SIMURZMYWZAWSJ-OTGIAGGSSA-N 403.485 2.704 30 40 HFEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 12516969 HMHSHIYKVQFESV-UHFFFAOYSA-N 410.430 2.600 30 40 HFEB Cc1nc(C#N)c(N2CCN(C(=O)CSc3nccn3Cc3ccccc3)CC2)o1 31917381 DLTHTORIOYYSSO-UHFFFAOYSA-N 422.514 2.540 30 40 HFEB Cc1sc(NC(=O)CN2CCC(CN3C[C@@H](C)O[C@H](C)C3)CC2)c(C#N)c1C 72312082 HBGWUNOSYVBXDY-HUUCEWRRSA-N 404.580 2.996 30 40 HFEB CCN(CC)c1ccc(N2/C(=N\C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 101301335 PTNFQYGSXNNQOE-YTLYVFJMSA-N 407.561 2.544 30 40 HFEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 102524185 OYQNBMKTDACRSP-LFVOPCPISA-N 409.442 2.887 30 40 HFEB COC(=O)c1ccccc1NC(=O)CSc1sc2c(O)cc(=O)[nH]c2c1C#N 13568714 MMOOKYJENRBEHN-UHFFFAOYSA-N 415.452 2.684 30 40 HFEB COc1ccc(-c2nc(C#N)c(N3CCCCCC3)o2)cc1S(=O)(=O)N(C)C 13722324 ISSQNAMBQLEQRC-UHFFFAOYSA-N 404.492 2.853 30 40 HFEB C=CCOc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)cc1 20245365 YLIKZTOXDZUGRG-UHFFFAOYSA-N 407.467 2.642 30 40 HFEB COc1ccccc1NC(=S)N/N=C/c1cc(OC)c(OC(C)=O)c(OC)c1 3318274 FTKAFRAQBVQVBN-RGVLZGJSSA-N 403.460 2.958 30 40 HFEB CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F 5243570 YILWHVGTMXIZBP-DEVJVQBNSA-N 406.451 2.963 30 40 HFEB COc1ccc(N2/C(=N/C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 6804497 XPAKYDGYMHSJPD-BPNFLLTHSA-N 408.545 2.877 30 40 HFEB C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OCC 14011150 KCZFHOSDVYYFEH-AQTBWJFISA-N 420.421 2.772 30 40 HFEB C#Cc1cccc(NC(=O)c2ccc(OCC(=O)N3CCOCC3)c(OCC)c2)c1 14250846 XRSZCXFIPAEXCA-UHFFFAOYSA-N 408.454 2.557 30 40 HFEB C=CCOc1ccc(NC(=O)COc2ccc(CN(C)S(C)(=O)=O)cc2)cc1 14397895 NSMDSSICKAMTSC-UHFFFAOYSA-N 404.488 2.660 30 40 HFEB C=CCOc1ccc(-c2nc3s/c(=C\c4cc(OC)ccc4OC)c(=O)n3n2)cc1 16736446 PZYNRTPXUPVETI-UYRXBGFRSA-N 421.478 2.948 30 40 HFEB COC(=O)c1cc(C#N)c(=O)n(CC(=O)N(Cc2ccccc2)Cc2ccccc2)c1 25962696 GZYRQBUGQBYENR-UHFFFAOYSA-N 415.449 2.736 30 40 HFEB Cc1ccc(OCC(=O)Nc2ccc(C#N)c(Cl)c2)c(S(=O)(=O)N(C)C)c1 48361480 WWZHYNIBNRKMTD-UHFFFAOYSA-N 407.879 2.788 30 40 HFEB CCOC(=O)[C@@H]1CCCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@@H]32)C1 106536814 MRCZGRKLFRRWMY-IHNHSOLSSA-N 405.535 2.789 30 40 HFEB biogenic COc1cc(N2CCCCC2)c(OC)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409408465 QUGKDELYEGSHKU-LATRNWQMSA-N 409.486 2.835 30 40 HFEB CCOc1cc(C(=O)CCC(=O)OCC(=O)[C@@H](C#N)c2nc(C)cs2)ccc1O 6607490 RSHUQBPXAFXIEM-CQSZACIVSA-N 416.455 2.938 30 40 HFEB COc1ccc(/C=N/n2c(C(F)(F)F)nn(CN3CCOCC3)c2=S)cc1 28114201 CKSPWQJFIDTVPP-KEBDBYFISA-N 401.414 2.613 30 40 HFEB C=CCn1c(C)cc(C(=O)COC(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)c1C 39983713 MYRBONUOMVQHKQ-UHFFFAOYSA-N 413.405 2.673 30 40 HFEB CN(C)S(=O)(=O)c1ccc(NC(=O)[C@@H](C#N)c2nc3ccccc3s2)cc1 69387710 BXXACOCNYQITCY-CQSZACIVSA-N 400.485 2.792 30 40 HFEB CCOC(=O)c1c(C)oc2c1/C(=C/N[C@@H]1CCS(=O)(=O)C1)C(=O)c1ccccc1-2 100436647 DGGQHTXNQITQQK-YDRQLGOLSA-N 415.467 2.746 30 40 HFEB O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 101310917 AYLLUUFINLPSDM-CQOSDQHZSA-N 400.525 2.921 30 40 HFEB O=C(NCCCCNC(=O)[C@](F)(Cl)C(F)(F)F)[C@](F)(Cl)C(F)(F)F 102055268 GEVWULXGHGXUGA-HTQZYQBOSA-N 413.092 2.933 30 40 HFEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)cc1 102865203 SOTQBSPEAKUXKY-YDJIHCHBSA-N 409.486 2.854 30 40 HFEB CCOc1c(Br)cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC 104044768 QCMLIDUGYAJCPR-IQVBRWSCSA-N 419.275 2.997 30 40 HFEB C#CCOc1ccc(Br)cc1/C=N/N1C(=O)[C@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C1=O 169690789 JYVQOJIERXJOCT-DIBYSPENSA-N 413.271 2.992 30 40 HFEB COc1cc(C(=O)Nc2sc3c(c2C#N)CCN(C(C)=O)C3)cc(OC)c1OC 4275185 LHSSPQHRQWOFNV-UHFFFAOYSA-N 415.471 2.802 30 40 HFEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H](C)O)cc1 5409040 YKIHWMYWEIXGIX-AUUYWEPGSA-N 409.438 2.741 30 40 HFEB CCOC(=O)c1c(NC(=O)CSc2ncc(C#N)c(N)n2)sc2c1CCCC2 5584402 QWZQVGNDUAGEOS-UHFFFAOYSA-N 417.516 2.778 30 40 HFEB CC(=O)O[C@H]1C[C@@H]2C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@H]2[C@@]12CO2 31164228 PHHROXLDZHUIGO-DQHPBMIUSA-N 424.490 2.742 30 40 HFEB biogenic,in-vitro COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccccc2)c2c(nc(C)[nH]c2=O)O1 66088285 DIRQIASBGCTJAH-MRXNPFEDSA-N 402.406 2.913 30 40 HFEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccccc1I)[C@H]1C=C[C@H]2C12CC2 253561697 CJYWIYKRFDSKML-PLCWFFBESA-N 418.234 2.822 30 40 HFEB COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccc(N(C)C)cc2)N2NN=NC2=N1 3634061 YGWWGPHTXRZWRC-GOSISDBHSA-N 404.430 2.661 30 40 HFEB C#CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cc(Br)ccc1F)CC(=O)N2 4944258 XYQIOJKNESVWTB-SNVBAGLBSA-N 408.252 2.871 30 40 HFEB COc1cc([C@H]2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CCCC(=O)O)ccc1O 6786467 KGVVOZSEQGROEE-HQMFNGAOSA-N 411.410 2.687 30 40 HFEB C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(F)cc1)S(C)(=O)=O 7872057 OJTZWWODKOWIBM-AWEZNQCLSA-N 419.478 2.535 30 40 HFEB COC(=O)C1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2ccc(O)c(OC)c2)NC(=O)N1 9302666 AHAHVOALNSQSJC-INIZCTEOSA-N 416.817 2.718 30 40 HFEB O=C(CN1C(=O)NC2(CCCCC2)C1=O)NC1(C#Cc2nccs2)CCCCC1 12234108 RNQAJWKQMPLDBX-UHFFFAOYSA-N 414.531 2.568 30 40 HFEB C=CCOc1ccccc1CN1CCc2c(O)nc(N3C[C@@H](C)O[C@H](C)C3)nc2C1 19497611 OALNIHBRNXDDHA-IAGOWNOFSA-N 410.518 2.919 30 40 HFEB O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F)c1ccccc1 32634779 AEXCZVSWPDVSJB-WQYFOXNASA-N 408.451 2.880 30 40 HFEB COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@H](c2ccccc2[N+](=O)[O-])N2NN=NC2=N1 35147409 SQLWXOOKIISLSA-KRWDZBQOSA-N 420.385 2.811 30 40 HFEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCOC)cc1OC 102534927 SOTAFXVURPHBBK-SELCWUDQSA-N 401.415 2.755 30 40 HFEB O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccccc2F)/C1=C(\O)c1ccccc1 102543964 GMORFDRSJOORGL-YDJIHCHBSA-N 410.445 2.580 30 40 HFEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)cc1 102878814 MHLIJCCWAKHZJF-YDJIHCHBSA-N 409.486 2.854 30 40 HFEB CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H]3C[C@]12[C@H](O)O3 118940145 JUHQUIOIVOVZQG-BOYWBBNRSA-N 402.487 2.574 30 40 HFEB in-vitro C=CCNC(=S)Nc1nc(Sc2ncccn2)cc(Sc2ncccn2)n1 225925594 URVBUPRMMXGSCW-UHFFFAOYSA-N 414.545 2.831 30 40 HFEB C#CCOc1ccc(/C=C2\SC(NC(=O)CC)=C(C(=O)OCC)C2=O)cc1OC 409081076 MYVMYGBZEFFKTI-VBKFSLOCSA-N 415.467 2.665 30 40 HFEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1OC 3631456 XDJVHMUKDGEJRE-WILYLXEWSA-N 413.470 2.871 30 40 HFEB C=CCNC(=O)CCc1c(C)nc2cc([C@@H]3CCN(C(=O)C(C)(C)C)C3)nn2c1C 72369631 YACBMBYPLIYZSW-QGZVFWFLSA-N 411.550 2.943 30 40 HFEB C=CCNC(=O)[C@]1(Cc2ccc(-c3cccnc3)cc2)CN(C(=O)C(C)C)CCO1 72389194 SVEPKRPPMNAQGM-DEOSSOPVSA-N 407.514 2.847 30 40 HFEB O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccccc2F)/C1=C(\O)c1ccccc1 102543957 GMORFDRSJOORGL-NHFXJNLRSA-N 410.445 2.580 30 40 HFEB C[C@@H]1CN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CCN1C(=O)OC(C)(C)C 1857775657 YRTNDTUKGICVMY-OAHLLOKOSA-N 403.332 2.826 30 40 HFEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1)C1CC1 9580727 GUGCKBVPENKQTQ-DEVJVQBNSA-N 420.434 2.597 30 40 HFEB C=CCNC(=O)CN1CCN(Cc2csc(Cc3ccc(Cl)cc3)n2)CC1 29710617 GDAKRLHECGLMLZ-UHFFFAOYSA-N 404.967 2.807 30 40 HFEB Cc1cccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 101312336 MQNWKRUNPRBYPA-CQOSDQHZSA-N 400.525 2.839 30 40 HFEB CC(=O)N[C@H]1CCCC[C@]12CN(Cc1ccc(C#N)cc1Br)CCO2 306129728 ILDPWBIOEINSFG-OALUTQOASA-N 406.324 2.970 30 40 HFEB N#Cc1ccnc(N2CCC(OCC#CCN3CCN(c4ccccc4)CC3)CC2)c1 1889148978 IWSXABKDKPEATL-UHFFFAOYSA-N 415.541 2.764 30 40 HFEB Cc1cccc(C)c1NC(=O)C[C@H]1S/C(=N/N=C/c2ccc3c(c2)OCO3)NC1=O 9561662 LPXULEJGDRKOSD-MMXTWKRJSA-N 424.482 2.982 30 40 HFEB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)[C@H](C)Oc1ccc(C#N)cc1 12872452 RQFVRJBFEOBLLG-HNNXBMFYSA-N 409.442 2.584 30 40 HFEB COc1ccc(OC)c([C@H](C)NC(=O)CO/N=C/c2ccc(OC)c(OC)c2)c1 14314432 FJDFHJJWJYRJNY-OFJBCHTGSA-N 402.447 2.949 30 40 HFEB COc1ccc(/C=N\N2CCN(/N=C/c3ccc(OC)c(OC)c3)CC2)cc1OC 17422503 FWAKOWKZXOFNHS-REPVBDINSA-N 412.490 2.707 30 40 HFEB C=CCOc1ccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1 30940614 LAYMMCHVKQVHQF-IBGZPJMESA-N 402.472 2.726 30 40 HFEB C[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccccc2)C[C@H](C)O1 59522944 CILITYDHBXITKN-IVTDNZOPSA-N 418.475 2.839 30 40 HFEB C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@]12OCO[C@@]21COCO1 96031688 ZVUKJCRDHBHOOD-OOXHPAEVSA-N 416.514 2.955 30 40 HFEB in-vitro O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1 102608787 NDMPSFRILPXNJM-XWGOGYMWSA-N 422.478 2.809 30 40 HFEB CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1 102787682 QJGJUPAHOBNWMA-LVZFUZTISA-N 402.432 2.660 30 40 HFEB CCOC(=O)C1CCN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@]45O[C@H]5[C@H]23)CC1 217489367 WNPHQPQTIHYUDG-ZJWJGNLLSA-N 405.535 2.787 30 40 HFEB Cc1cccc(Nc2nc3nonc3nc2N/N=C/c2ccccc2C(=O)O)c1C 408730167 ODVNKNSWBILBBU-UFFVCSGVSA-N 403.402 3.517 30 40 HFEB CC1=C[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](CC(C)C)NC(=O)[C@]23C(=O)C=C[C@H](O)[C@H](O)CC1 2048392524 GCIKKGSNXSCKCP-XPEAGBCESA-N 401.547 2.933 30 40 HFEB biogenic CC#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@@]4(O)CC5(CC[C@]4(OC)C3=CC[C@@]21C)OCCO5 4024440 MIKKTKLYAJCNPM-HXRYYLOKSA-N 402.531 2.941 30 40 HFEB biogenic Cc1csc([C@H](C#N)C(=O)COC(=O)COc2cccc3c2OC(C)(C)C3)n1 6610315 KXNDNVOUGNIROG-CQSZACIVSA-N 400.456 2.964 30 40 HFEB CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCc1cn2ccccc2c1C#N 14852578 CRKAXKUEFNEBTA-FQEVSTJZSA-N 411.483 2.857 30 40 HFEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCCN(C)C)cc1 102858881 AMJIRIXRKXUIBR-YDJIHCHBSA-N 409.486 2.854 30 40 HFEB N#C[C@@]1(C(=O)O)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1 218212867 BPDRCHRYEYNIIR-ZOBUZTSGSA-N 406.257 2.983 30 40 HFEB C=CCOc1ccc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc1Br 408903792 ZFFLCRXHGCPOKH-FMIVXFBMSA-N 407.289 2.827 30 40 HFEB C=CCOc1ccc(/C=C2/SC(=S)N([C@@H](CCC(=O)O)C(=O)O)C2=O)cc1 2448740 VUJLRVNKPUKODV-LFGHMXSPSA-N 407.469 2.771 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)cc1OC 5799865 RUSSFKPZLJPZCA-SELCWUDQSA-N 416.499 2.749 30 40 HFEB COc1ccc(CCNC(=O)C[C@H]2S/C(=N\CCc3ccccc3)NC2=O)cc1 8487459 IEPXMDMUXQOWOE-LJQANCHMSA-N 411.527 2.574 30 40 HFEB COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2ccc(Cl)c(C#N)c2)c1 10514913 ZUNPJOZBVLSBFF-UHFFFAOYSA-N 408.819 2.586 30 40 HFEB C[C@]12CCC[C@@]3(C)O[C@@]13C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCN(c2ccccn2)CC1 12869615 OYYYZYOJEOADLX-QZBNOGMOSA-N 411.546 2.873 30 40 HFEB biogenic COC(=O)c1ccc(/C=C2\Oc3c(CN4CCOCC4)c(O)cc(C)c3C2=O)cc1 20590861 KEPNQCRIYUVDKF-UNOMPAQXSA-N 409.438 2.936 30 40 HFEB C=C(CO)[C@@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1 36387001 ZJMLELXRQUXRIU-NDXORKPFSA-N 410.422 2.676 30 40 HFEB biogenic C#CCOc1ccc([C@@H]2[C@H](C)N[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OCC 408563235 AELALOBJGVOMMN-IOVBKTKQSA-N 421.453 2.666 30 40 HFEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1O 409354291 BQPKHJOUEIXZNL-UHFFFAOYSA-N 404.220 2.851 30 40 HFEB COc1ccc(/C=N/N=C2/NC(=O)[C@H](CC(=O)Nc3ccccc3F)S2)cc1 2631064 FDQWRFAKXREABO-XYHOIZSOSA-N 400.435 2.785 30 40 HFEB N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl 6659692 SIAWFUYXQJVGAG-ZHCQSXIZSA-N 404.300 2.508 30 40 HFEB Cc1oc(-c2nc(C#N)c(NC[C@H]3CCCO3)o2)cc1S(=O)(=O)N1CCCCC1 40266426 UJUSVGZYUHWHAX-CQSZACIVSA-N 420.491 2.880 30 40 HFEB COc1ccc(C(=O)C2=C(CC(=O)O)C(=O)N(CC(C)C)[C@H]2SC)cc1OC 62716456 GXTNEEIAQOYNRD-FQEVSTJZSA-N 407.488 2.845 30 40 HFEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(F)c2)cc1 102929034 FKVUQXTYXRWYQZ-MRJHHRETSA-N 424.472 2.888 30 40 HFEB CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C\c1cc(Cl)c(OC)c(OCC)c1)N2 105628198 BPXSARREAQQGCD-UKTHLTGXSA-N 419.865 2.667 30 40 HFEB CCOc1cc(/C=N/n2cnnc2-n2nc(C)cc2C)cc(Br)c1O 1305762 FNPSQIHSRQJIST-UFWORHAWSA-N 405.256 2.830 30 40 HFEB C=CCn1c(=O)c2ccccc2n2c(SCc3cc(=O)n4ccsc4n3)nnc12 2647673 SXQQDDNXVSOHCY-UHFFFAOYSA-N 422.495 2.592 30 40 HFEB CN(CC(=O)NCc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1C#N 12925967 UIOUPKJZARPTLB-UHFFFAOYSA-N 412.298 2.802 30 40 HFEB Cc1c(Cl)cccc1/N=C1\SCCN1C(=O)C1CCN(S(C)(=O)=O)CC1 21894248 HNHALUKCJZEATK-ZPHPHTNESA-N 415.968 2.883 30 40 HFEB CCOc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(CCO)CC3)C2=O)cc1 22468256 QBMZNDLWRBUEAX-JCMHNJIXSA-N 424.497 2.517 30 40 HFEB CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1 32634537 ADRWUSCLOFHOJL-YXEAAEFPSA-N 417.350 2.851 30 40 HFEB Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCC#CCOc1ccc2c(c1)OCO2 90730900 BTWGLWRFBKAFJQ-UHFFFAOYSA-N 407.401 2.767 30 40 HFEB Cc1ccccc1N1C(=O)C[C@@H](SC(=N)N/N=C/c2ccc(N(C)C)cc2)C1=O 100026819 SAUFSXRGBJCNEI-ZMPUUUETSA-N 409.515 2.985 30 40 HFEB CC1CCN(CC(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)CC1 13041047 PMILAEWKQKVOCI-UHFFFAOYSA-N 406.552 2.608 30 40 HFEB CCC(CC)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1 17028968 YALBQUNRRKSQPX-LGCYAQKOSA-N 409.577 2.790 30 40 HFEB N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl 101308780 SIAWFUYXQJVGAG-XVHVMQSESA-N 404.300 2.508 30 40 HFEB Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2[C@@H]2C[C@@H]3CC[C@@H]2C3)c1 101309756 KILWCWIZDXQLCF-IFHPMNNFSA-N 418.584 2.823 30 40 HFEB COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccc(OC)c(OC)c2)N2NN=NC2=N1 1417500 VPZLIVVFXMYDMQ-GOSISDBHSA-N 421.413 2.612 30 40 HFEB Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccco1 4310871 OBQLQIDPTOCTET-SFHVURJKSA-N 408.458 2.684 30 40 HFEB CCCN1CCC(=NNc2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])CC1 4921875 ZEFBGBNUVPLUCI-UHFFFAOYSA-N 411.528 2.899 30 40 HFEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCC(=O)O)cc1 19898375 SRPMZHSHDBIZPJ-IBGZPJMESA-N 405.406 2.891 30 40 HFEB CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(OC)cc1 101302865 OHCPHPSIMRFATG-ZYGCFWSJSA-N 424.588 2.771 30 40 HFEB Cc1nn(-c2ccccc2)c2sc(C(=O)NCCCc3[nH]nc(N)c3C#N)cc12 9126780 GNLNWTUFRPGMQZ-UHFFFAOYSA-N 405.487 2.935 30 40 HFEB Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)O[C@@]3(C)[C@@H]([N+](=O)[O-])CS(=O)(=O)[C@H]23)cc1 13755957 IZDMXNTUZUAPBC-NEOGFGCTSA-N 419.499 2.953 30 40 HFEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1)c1ccc(F)cc1 19898731 VBCYCDUTZHTKBJ-HXUWFJFHSA-N 410.445 2.736 30 40 HFEB C=CCN1C(=O)/C(=C\c2cc(Br)c(Br)o2)C(=O)NC1=S 32193800 JESJMXLUOPJMKK-DAXSKMNVSA-N 420.082 2.617 30 40 HFEB COC(=O)c1ccc2[nH]c(CO[C@H]3CN(Cc4cccc(C#N)c4)C[C@H]3F)nc2c1 96112372 GXAHPBGPLAAJJG-XLIONFOSSA-N 408.433 2.960 30 40 HFEB biogenic,in-vitro Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccncc2)s1 102736090 CQONOQNUUDAEIZ-HVESIFNPSA-N 423.498 2.863 30 40 HFEB COc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3)C2=O)ccc1OCC#N 107827992 DQMGNHWZHNHJEQ-LFIBNONCSA-N 407.451 2.737 30 40 HFEB C=CCN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccc(NC(C)=O)cc1 224899203 OGNJGJRMTCMXSQ-UHFFFAOYSA-N 405.432 2.943 30 40 HFEB CCOC(=O)c1nn(-c2ccccc2)c2nc(CCc3ccccc3)c(C#N)c(=O)n12 1016881 YZVWOIREYBVZBF-UHFFFAOYSA-N 413.437 2.714 30 40 HFEB CCOC(=O)C1=C(N)OC(C)=C(C(=O)c2ccccc2)[C@@]12C(=O)Nc1ccccc12 2236969 OSVQCMASKVAJCN-HSZRJFAPSA-N 404.422 2.797 30 40 HFEB COCC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1cccc(F)c1 7612089 SLZAMMIQVSAHEK-XZXQKEKISA-N 414.462 2.590 30 40 HFEB CC(=O)N1CCCN(C(=O)c2ccc(-n3cccn3)c(C#Cc3ccccc3)c2)CC1 12224598 OXWUJFFIGKYNLP-UHFFFAOYSA-N 412.493 2.967 30 40 HFEB Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccc(Cl)c1 13725823 LVFNQIIWNASZKG-GOSISDBHSA-N 416.909 2.830 30 40 HFEB N=C(N/N=C/c1ccccc1F)S[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O 18153505 OWSGZPBDJXYISN-LKKXKRCMSA-N 415.406 2.657 30 40 HFEB Cc1[nH]c(=O)nc(SCC(=O)N[C@@H](C)c2ccc(Br)cc2)c1C#N 32776393 FCGJFPMBKLBKCS-VIFPVBQESA-N 407.293 2.682 30 40 HFEB C/N=C1/S/C(=C/c2cc(I)c(O)c(OC)c2)C(=O)N1C 33546342 JNFMHOMBOJPMCY-IZGNUEAASA-N 404.229 2.537 30 40 HFEB CCN(C/C(O)=N/c1ccc(Cl)c(S(=O)(=O)N(C)C)c1)C/C(O)=N/C(C)C 82055820 VYYPRZSHKIFMHW-UHFFFAOYSA-N 418.947 2.865 30 40 HFEB CCOC(=O)c1c(NC(=O)C[C@H]2S/C(=N/C)N(C)C2=O)sc2c1CC[C@@H](C)C2 100889339 KQIXCFROECSWIJ-LKJKFQORSA-N 423.560 2.938 30 40 HFEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F 101306165 XNIRJZDDCYCENJ-JFOZHCFESA-N 422.478 2.809 30 40 HFEB C=CCN(Cc1ccc(C(=O)NC2CC2)cc1)S(=O)(=O)c1ccc(OC)cc1 224484398 CYPLNASKOGKXTI-UHFFFAOYSA-N 400.500 2.964 30 40 HFEB CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccco1 812547 LTJDXVTVFBFOIU-APWZRJJASA-N 403.456 2.970 30 40 HFEB Cc1ccc(C)c(NC(=O)C(=O)[C@@H](c2cnc3ccc([N+](=O)[O-])cc3n2)[N+](=O)[O-])c1 1631445 YXWSTVMWRYIPNV-QGZVFWFLSA-N 409.358 2.680 30 40 HFEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)Cn1cc(C(F)(F)F)ccc1=O 3249894 CHYYMJVZZGPNGJ-UHFFFAOYSA-N 413.739 2.574 30 40 HFEB COc1cc(/C=C/C(=O)OCC(=O)Nc2ccccc2C(C)=O)ccc1OCC#N 3299294 ZYZOHXZVFGYQER-CSKARUKUSA-N 408.410 2.995 30 40 HFEB C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(C(C)C)cc1 4291685 VFMAYHMGOATZJS-GOSISDBHSA-N 409.486 2.768 30 40 HFEB C=CCN1CCN(C(=O)[C@@H]2CCCO2)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O 19015611 VAEHBNGIPIGQFL-GGAORHGYSA-N 419.525 2.943 30 40 HFEB Cc1ccc(S(C)(=O)=O)cc1NC(=O)CCc1c(C)nc2c(C#N)cnn2c1C 24907714 QEUUECXQKBDDGX-UHFFFAOYSA-N 411.487 2.501 30 40 HFEB CCc1ccc(N2C(=O)/C(=C/c3ccc(OCC#N)c(OC)c3)C(=O)NC2=S)cc1 108094839 LGIYZJJMKBZZJG-SFQUDFHCSA-N 421.478 2.991 30 40 HFEB CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H]3C[C@]12[C@@H](O)O3 118940144 JUHQUIOIVOVZQG-NOZBKNKASA-N 402.487 2.574 30 40 HFEB in-vitro C=CCN1C[C@@H](C(=O)N[C@H]2CC(C)(C)Cc3nc(-c4ccncc4)ncc32)CC1=O 12221124 ZHFIJSXBWPWFRD-LPHOPBHVSA-N 405.502 2.703 30 40 HFEB COC(=O)[C@H]1[C@@H](c2ccccc2)[C@@H](C(=O)OC)/C(=N/Nc2ccccc2)C[C@@]1(C)O 35323703 FNQSYUISCOHNER-KETMSFMISA-N 410.470 2.971 30 40 HFEB CC(C)(C)OC(=O)N1CCCC[C@@H]1/C(N)=N/OCC(=O)N1CCc2ccccc21 40158258 VWTJWXAFMUEUPC-QGZVFWFLSA-N 402.495 2.654 30 40 HFEB C=CCn1c(SCn2nnc3ccccc3c2=O)nc2sc3c(c2c1=O)CCC3 3410776 IOIZOFMKJWLPQP-UHFFFAOYSA-N 423.523 2.987 30 40 HFEB CN(C)c1ccc(N2/C(=N/C(=O)CC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 5323070 KTACRQANPGRXGS-HYLQGWQCSA-N 409.577 2.790 30 40 HFEB C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3cccc(OC)c3)cc2C1=O 5569642 XYFPJUSLJMOZRL-ZDUSSCGKSA-N 408.410 2.661 30 40 HFEB C=CCN(CC(=O)NCC(F)(F)F)S(=O)(=O)c1ccc(Cl)c(Cl)c1 6904828 UODLRWCNALHAEU-UHFFFAOYSA-N 405.225 2.849 30 40 HFEB CC[C@H]1CCc2nc(SCC(=O)NCC(=O)O)c(C#N)c(C(F)(F)F)c2C1 8382623 PYLSCMCTGFQTFF-VIFPVBQESA-N 401.410 2.780 30 40 HFEB Cc1cc(C)n2nc(CCCNC(=O)Nc3cccnc3-n3cccn3)c(C#N)c2n1 47065779 ROLHALCRLABOKC-UHFFFAOYSA-N 415.461 2.553 30 40 HFEB Cc1ccccc1Oc1nccn2c(=O)n(CC(=O)Nc3ccc(C#N)cc3)nc12 49008607 KNGAXLZNWDGMKQ-UHFFFAOYSA-N 400.398 2.502 30 40 HFEB C=CCn1/c(=N/C(=O)c2ccccc2Cl)sc2cc(S(N)(=O)=O)ccc21 100874586 FDJXVGSTXVWGMK-JZJYNLBNSA-N 407.904 2.931 30 40 HFEB C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)OC)cc3C)o2)C(=O)NC1=S 408902558 JXDRCOPCKZFFOS-LFIBNONCSA-N 410.451 2.854 30 40 HFEB Cc1nc(Nc2nc(C(=O)N3CCCC3)cs2)cc([C@@H]2CCCN(CC#N)C2)n1 585294447 RPJQWRVMNVSSKS-OAHLLOKOSA-N 411.535 2.924 30 40 HFEB C=CCN(Cc1cccc(OC)c1OC)S(=O)(=O)c1ccc2[nH]c(=O)oc2c1 6669898 WULBKTXVSFENOH-UHFFFAOYSA-N 404.444 2.515 30 40 HFEB CCCCCCCC[n+]1cccc(C(=O)N2c3c(nc(N)[nH]c3=O)N[C@@H](C)[C@H]2C)c1 8684302 INZXOUIJUWOAQI-JKSUJKDBSA-O 413.546 2.849 30 40 HFEB COc1cccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)c1 18151949 DZJQIZPQPAYGRB-KRWDZBQOSA-N 415.515 2.908 30 40 HFEB COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](c2ccc(OC)cc2)[C@@H](C#N)C(=O)N3)cc1 19957480 YIMXRQYSLOUBQW-IAGOWNOFSA-N 417.425 2.754 30 40 HFEB COc1ccc(/C=N\N2CCN(/N=C\c3ccc(OC)c(OC)c3)CC2)cc1OC 31670176 FWAKOWKZXOFNHS-MPKYGIEOSA-N 412.490 2.707 30 40 HFEB C[C@@H](NC(=O)CN(C1CC1)S(=O)(=O)c1ccc(C#N)cc1)[C@H]1C[C@@H]2CC[C@@H]1C2 102786994 PQCZBUHPKLUUPU-WVSUBDOOSA-N 401.532 2.652 30 40 HFEB CC(=O)N[C@H]1CCCC[C@@]12CN(Cc1ccc(C#N)cc1Br)CCO2 306129729 ILDPWBIOEINSFG-RBUKOAKNSA-N 406.324 2.970 30 40 HFEB COC(=O)c1cccc(/N=C\[C@@H]2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)c1C 408762440 KSFAQMMFXFRSTA-OLIBUNOHSA-N 409.467 2.856 30 40 HFEB N#Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1 409171144 ZJKQAYJJXDVOLO-REZTVBANSA-N 407.407 2.962 30 40 HFEB COC(=O)C[C@@H](c1ccccc1)c1c(O)ccc2c1O/C(=C/N1CCOCC1)C2=O 1081803289 UCXIZTTYIWLXNU-WFVLPUPGSA-N 409.438 2.836 30 40 HFEB Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccccc1Cl)C1=C(N2)c2ccccc2C1=O 5756580 ALTPZBAAHKNKAB-HNNXBMFYSA-N 405.841 2.902 30 40 HFEB biogenic C#CCNS(=O)(=O)c1cccc(C(=O)Nc2cc3c(cc2OCC)C[C@@H](C)O3)c1 12764197 FQISHQGBIZXVIR-CQSZACIVSA-N 414.483 2.573 30 40 HFEB N#Cc1ccc(NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 13012628 NEPPIJHGRXNVCX-SFHVURJKSA-N 414.443 2.648 30 40 HFEB CCn1c(=O)c(=O)[nH]c2cc(C(=O)Nc3cccc(C#Cc4ccccn4)c3)ccc21 31080519 ZMTDSMCRUVUSFY-UHFFFAOYSA-N 410.433 2.757 30 40 HFEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl 101060624 WQYPYONVBUROEM-XUMKSBJFSA-N 423.741 2.724 30 40 HFEB COc1ccc(N2/C(=N\C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 101316382 PXBCYXZHSKNXFP-GCLSFWCWSA-N 402.925 2.606 30 40 HFEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccn2)c1 102803421 BSCFGQIMFDUAJR-YDJIHCHBSA-N 418.453 2.799 30 40 HFEB O=C1[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cc2c(cc1Br)OCO2 169682456 RUFGSPYMQCBMRA-WAPRRDQPSA-N 403.232 2.709 30 40 HFEB CCOC(=O)c1sc(NC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)c(C#N)c1C 953160 JIZDTKFWIYVJQO-NSHDSACASA-N 411.439 2.728 30 40 HFEB C=CCN1CCN(C(=O)CCOC)C[C@H](Cc2ccc(-c3cccnc3)cc2)C1=O 19593182 RXBKWZQXQMJRNE-QFIPXVFZSA-N 407.514 2.801 30 40 HFEB COc1cc(C#N)cc(Cl)c1OCCOc1ccc(S(=O)(=O)N(C)C)cc1 25066341 IQPCKMFFXSURKT-UHFFFAOYSA-N 410.879 2.928 30 40 HFEB CCOC(=O)c1sc(NC(=S)NC(=O)c2ccc3c(c2)OCO3)c(C#N)c1C 32126789 OTHYQDKWRAFHJP-UHFFFAOYSA-N 417.468 2.960 30 40 HFEB CS(=O)(=O)Nc1cc(-c2noc([C@@H]3CCCN3Cc3ccc(C#N)cc3)n2)ccn1 35425558 QGYGAZBGUQXSJG-KRWDZBQOSA-N 424.486 2.712 30 40 HFEB biogenic,in-vitro N#Cc1c(NC(=O)CN2C(=O)[C@H]3CC=C(Cl)C[C@@H]3C2=O)sc2c1CCCC2 100565023 QJLZDQRKGZIUQW-STQMWFEESA-N 403.891 2.955 30 40 HFEB C=CCn1c(SCC2=C(C(=O)OCC)[C@@H](C)NC(=O)N2)nnc1-c1ccoc1C 6942702 JGMAVBRCLFADTH-LLVKDONJSA-N 417.491 2.643 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)c(OC)c1 13722881 AEHTVDJJQSVKOV-IBGZPJMESA-N 414.458 2.827 30 40 HFEB C=CCN(Cc1ccc(C(=O)NC[C@H]2CCCO2)cc1)S(=O)(=O)c1ccccc1 260565481 OTEZCYZBOOFJRO-HXUWFJFHSA-N 414.527 2.972 30 40 HFEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(OC)c1O 408952351 NKMRGQGYONGEKB-OVCLIPMQSA-N 422.393 2.524 30 40 HFEB O=C(Cc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 5267152 GUMHUIILVRVSRT-FWRKBDRZSA-N 418.515 2.665 30 40 HFEB C=CCN(CC(=O)NCc1ccc(OC)cc1)S(=O)(=O)c1cc(C)ccc1C 8328154 BSPWZVHBBSNRHS-UHFFFAOYSA-N 402.516 2.805 30 40 HFEB N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)oc1NC[C@H]1CCCO1 12421173 CQIFRCXPZMQUFK-OAHLLOKOSA-N 402.476 2.589 30 40 HFEB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(C)C[C@H](O)c4ccc(O)cc4)[C@H]3[C@@H]3O[C@@]132 35361976 ZQBIQCRWJCAJDC-HCPNWDRESA-N 415.530 2.883 30 40 HFEB biogenic Cc1cccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 101312397 PHELIRSUPWYJJN-CQOSDQHZSA-N 416.524 2.675 30 40 HFEB CCCCn1/c(=N\C(=O)c2ccncc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 102473407 RYQUHZCIIGMDQH-OOAXWGSJSA-N 412.453 2.766 30 40 HFEB C=CCSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)s1 225517138 SOATZWKJSOPRKN-CYBMUJFWSA-N 424.573 2.856 30 40 HFEB CCOc1ccc(N/C(N)=N/c2nc(=O)cc(CSc3nnc(C)s3)[nH]2)cc1 2191143 UAXHXLMDNJWYMK-UHFFFAOYSA-N 417.520 2.679 30 40 HFEB Cc1nc(SCC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)c(C#N)c(C)c1C 5172528 HWYFCHTWLHVHAX-INIZCTEOSA-N 409.577 2.642 30 40 HFEB O=C(Cc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 5269818 OORZPDPTZVSTES-DBWZVEGISA-N 414.552 2.569 30 40 HFEB Cc1csc([C@@H](C#N)C(=O)COC(=O)[C@H](C)NC(=O)c2ccccc2Cl)n1 6606098 SIRQHOSVVSJMOJ-AAEUAGOBSA-N 405.863 2.643 30 40 HFEB COc1ccc2[nH]c3c(=O)n(/N=C/C(C)=C/c4ccc5c(c4)OCO5)c(=O)[nH]c3c2c1 9183509 DYRPQLOATZOTCS-UEABRJIRSA-N 418.409 2.846 30 40 HFEB COc1cccc(NC(=S)/N=C(\NCCc2c[nH]cn2)Nc2nc(C)cc(C)n2)c1 18097751 RPDPHIAZSMDLOM-UHFFFAOYSA-N 424.534 2.822 30 40 HFEB C=CCn1c(S[C@H](C)C(=O)NC[C@H]2CCCO2)nnc1-c1ccccc1OC 21456239 FZKPTYLERYVBRN-HUUCEWRRSA-N 402.520 2.916 30 40 HFEB N#Cc1ccccc1S(=O)(=O)N1CCN(CCOc2ccc(Cl)cc2)CC1 23823150 XJZZKSDUUKOPFO-UHFFFAOYSA-N 405.907 2.597 30 40 HFEB Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1 23883685 ZXYGQWNGCBJLOX-UHFFFAOYSA-N 417.535 2.672 30 40 HFEB CCN1C(=O)/C(=C/c2ccc(O)cc2O)S/C1=N/S(=O)(=O)c1ccccc1 100973468 QEXXDYXBSDUQLV-ABFYXFRKSA-N 404.469 2.779 30 40 HFEB CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)cc1 138614950 IBZZJWFXJTYKFS-OYYNGEPBSA-N 413.470 2.958 30 40 HFEB CN(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCO)cc1 2462988 QGXJXLVRBRORLA-SFHVURJKSA-N 400.862 2.977 30 40 HFEB COc1ccc(Cc2nnc(N/N=C/c3cccc([N+](=O)[O-])c3)nc2O)cc1OC 13773582 OHQGWWXFZJAZAC-RGVLZGJSSA-N 410.390 2.539 30 40 HFEB O=C(Cc1ccccc1)N[C@@H](C(=O)O)[C@H](O)c1ccc(/N=C\c2ccccc2O)cc1 16478596 YHIUHAZYYVUUBO-NTCDWBGLSA-N 418.449 2.988 30 40 HFEB Cc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C3\C(=O)Nc4ccc(C)cc43)NC2=O)cc1 16712083 RDLHXBUFRUEOQV-INIZCTEOSA-N 421.482 2.576 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)cc1Cl 20264355 PJIQTYKVHTVILK-SFHVURJKSA-N 415.877 2.884 30 40 HFEB N#Cc1c(SCC(=O)NC[C@H]2CCCO2)nc(N2CCCC2)c2c1CCCC2 20573697 JQVJVMIAQUULHF-OAHLLOKOSA-N 400.548 2.820 30 40 HFEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccccc1I 1529453765 IHWGBTCDSOIMNK-WMOQEYFZSA-N 418.234 2.678 30 40 HFEB CCNC(=S)N/N=C/c1cn(CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc12 3643069 OZCMNHZNLJZUQT-AUEPDCJTSA-N 423.498 2.827 30 40 HFEB CC[C@@]1(c2ccc(OC)cc2)NC(=O)N([C@@H](C)C(=O)Nc2ccc(C#N)cc2)C1=O 8326829 YHAPVGNFWHLUBO-FPTDNZKUSA-N 406.442 2.751 30 40 HFEB CCCCCCCC[n+]1cccc(C(=O)N2c3c(nc(N)[nH]c3=O)N[C@@H](C)[C@@H]2C)c1 8757536 INZXOUIJUWOAQI-HOTGVXAUSA-O 413.546 2.849 30 40 HFEB CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2cccc(OC)c2O)c([N+](=O)[O-])c1 9443155 FALUZWSSSLIVAF-XDHOZWIPSA-N 422.463 2.786 30 40 HFEB Cc1cccc(NC(=O)CN2CCN(C(=O)[C@H](C)Oc3ccc(C#N)cc3)CC2)c1C 36384832 QNHKMNYNEIBEEK-IBGZPJMESA-N 420.513 2.725 30 40 HFEB CCC/N=C(\O)COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O 56949917 YEAHPLATRGCUKB-UHFFFAOYSA-N 403.454 2.846 30 40 HFEB C(=N/Nc1nc(N2CCCC2)nc(N2CCOCC2)n1)\c1ccc2ccccc2c1 59514549 CSPDZVKGYJANGL-XQNSMLJCSA-N 403.490 2.908 30 40 HFEB O=C(C[C@H]1NC(N/N=C\c2ccccc2)=NC1=O)Nc1ccc(C(F)(F)F)cc1 61721846 FFSLSCAMTFUBPC-FCBDRWCKSA-N 403.364 2.512 30 40 HFEB N#Cc1ccc(NC(=O)CN2N=C(c3nc(-c4ccccc4)no3)CCC2=O)cc1 71772298 CQSMALJLFWCYER-UHFFFAOYSA-N 400.398 2.573 30 40 HFEB C/N=C1/S[C@@H](CC(=O)Nc2sc3c(c2C(=O)OC)CC[C@@H](C)C3)C(=O)N1C 100896222 BUABPVFNCRGLRQ-GSQFYWGYSA-N 409.533 2.548 30 40 HFEB CCN(CC)c1ccc(N2/C(=N\C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 101301501 XYELVXZVUQPNJA-NNGLLJABSA-N 409.577 2.790 30 40 HFEB C=CCN(c1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1)S(C)(=O)=O 224993617 QIMFBCYXILFKSX-UHFFFAOYSA-N 415.515 2.728 30 40 HFEB O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccs2)/C1=C(\O)c1cccs1 8996222 SOAZQBJVQZKHHI-IBOXJLQUSA-N 404.513 2.564 30 40 HFEB CCCCCCn1nc(C(=O)OCC(=O)N[C@@](C)(C#N)C2CC2)c2ccccc2c1=O 13006972 IDJWYVBQBOWLED-QHCPKHFHSA-N 424.501 2.942 30 40 HFEB CCN1C[C@]2([N+](=O)[O-])C(=O)c3ccccc3[C@]([N+](=O)[O-])(C1)[C@H]2CC(=O)c1ccccc1 36033912 ITIAKBGSKJZALU-CEMLEFRQSA-N 423.425 2.595 30 40 HFEB CC(=O)OCC(=O)[C@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]34O[C@H]4C[C@@]21C 120714863 MONKXVNQUJNHLQ-SQNXTZOGSA-N 414.498 2.535 30 40 HFEB C=CCc1cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1OC 218653843 XJZTZWRBQNJWJN-UHFFFAOYSA-N 400.500 2.570 30 40 HFEB C=CCOc1ccc(N(CC(=O)OCC)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 224762331 SKFIOJFGSGREED-UHFFFAOYSA-N 420.443 2.918 30 40 HFEB CC[C@@H]1S/C(=N\N=C\c2cccc(OS(=O)(=O)c3ccccc3)c2)NC1=O 5447115 OPNABLWOAXDJQY-QUYZQLMHSA-N 403.485 2.786 30 40 HFEB COc1cc([C@@H]2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CCCC(=O)O)ccc1O 6239325 KGVVOZSEQGROEE-LAFOYAEKSA-N 411.410 2.687 30 40 HFEB COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(O)c1 6411913 PPRXGTSIFQMIAG-XCLFUZPHSA-N 409.438 2.940 30 40 HFEB biogenic CN(C[C@@H](O)c1ccc(O)cc1)C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@@H]3C[C@H]12 12864551 SIRZFYZVVVSIKU-XWAVVWGJSA-N 415.530 2.884 30 40 HFEB Cc1ccc(S(=O)(=O)N2CCN(/C(S)=N\CCc3ccccc3)CC2)cc1 13637243 STSABBCCWFEARJ-UHFFFAOYSA-N 403.573 2.830 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)c(O)c1 20309823 ARVFBWVNPJMONG-FQEVSTJZSA-N 410.470 2.931 30 40 HFEB C=CCc1ccccc1OC[C@H](O)CN1CCN(C(=O)c2ccc(C)s2)CC1 55170258 GTRYIQHGCYVKAV-LJQANCHMSA-N 400.544 2.983 30 40 HFEB COc1ccc(C2=NN(C(=O)COc3ccc(C#N)cc3)[C@@](O)(C(F)(F)F)C2)cc1 408563555 NTGMUFCMAAFALW-IBGZPJMESA-N 419.359 2.833 30 40 HFEB O=C(O)c1cc(/N=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)ccc1O 408846968 LUUZLEJQAXINEA-FSJBWODESA-N 407.426 2.655 30 40 HFEB CC(=O)/C(=N\Nc1ccc(C)c(S(=O)(=O)N(C)C)c1)C(=O)Nc1ccccc1C 7167299 UKXPLFQCMLGMOH-FCDQGJHFSA-N 416.503 2.549 30 40 HFEB C=CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccccc3CC)cc2C1=O 8249690 REUBZKLVEMTZDE-UHFFFAOYSA-N 405.454 2.742 30 40 HFEB C=C(C)Cn1c(=O)c2c(nc3n2[C@@H](C)C(C)=NN3Cc2ccccc2F)n(C)c1=O 8706131 GEGYNZYTUWVYNS-AWEZNQCLSA-N 410.453 2.569 30 40 HFEB CCN(CC)S(=O)(=O)c1cc(NCC(=O)Nc2ccccc2C#N)ccc1C 9220411 JWLYBUJGSZSLDR-UHFFFAOYSA-N 400.504 2.948 30 40 HFEB N#Cc1nc(COc2cccc(Br)c2)oc1NCCN1CCOCC1 27583721 LNRHXOIKKPKPIM-UHFFFAOYSA-N 407.268 2.632 30 40 HFEB COc1ccc(Cl)cc1N1/C(=N\C(=O)CC(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 101307466 DQJKBNDJRJIZPP-LMCNMRDDSA-N 416.952 2.996 30 40 HFEB O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 101314108 GUMHUIILVRVSRT-UGJKGHESSA-N 418.515 2.665 30 40 HFEB C#CCOc1ccc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc1OCC 408875122 DGYFSZHPBFQUMS-LGMDPLHJSA-N 406.463 2.929 30 40 HFEB C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C1=O 682036 NFQKVQHZKLUCOB-UYRXBGFRSA-N 419.437 2.660 30 40 HFEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCCN(C)c2nc3ccccc3nc21 12932318 VEVYAAGBETWBLD-UHFFFAOYSA-N 416.485 2.612 30 40 HFEB COc1cc(C=O)ccc1OCC#C[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C 20112857 UZMYKDAJLBSYLL-KRWDZBQOSA-N 409.438 2.856 30 40 HFEB biogenic COc1cccc(N2/C(=N\C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 102663693 ODPOGYDJSRJLEH-NNGLLJABSA-N 408.545 2.877 30 40 HFEB Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccccc1F 102747949 UWFMEBPRWKJLOA-SELCWUDQSA-N 400.454 2.539 30 40 HFEB C=CCN(c1cccc(C(=O)OC)c1C)S(=O)(=O)c1ccc2c(c1)OCCO2 224839178 NUGQHGSJLAOYHX-UHFFFAOYSA-N 403.456 2.934 30 40 HFEB COc1cccc(CN2C[C@@]3(F)CN(Cc4ccc(F)c(C#N)c4)C[C@@]3(F)C2=O)c1 306134898 OAZRUNCEFQCPJO-FCHUYYIVSA-N 415.415 2.981 30 40 HFEB COc1ccc(S(=O)(=O)ON2C(=O)c3cccc4cccc(c34)C2=O)cc1OC 2685019 IAPWUURYYCXLLO-UHFFFAOYSA-N 413.407 2.774 30 40 HFEB CCC(=O)C1=C(c2ccc(OC)c(OC)c2)N(C(=O)CC)n2c(C)nnc2S1 4727562 CDRTXQFIBGJDGT-UHFFFAOYSA-N 402.476 2.932 30 40 HFEB CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 7996259 AOOXZJTXTTWUFE-HSZRJFAPSA-N 424.501 2.724 30 40 HFEB C=CCNC(=O)CN1CCN(C(=O)[C@H](C)Oc2ccc(-c3ccccc3)cc2)CC1 40073926 BVIJULIWRVGEPS-IBGZPJMESA-N 407.514 2.567 30 40 HFEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(OC)c(O)c(OC)c2)S1 409085299 WYKYQXNPPYIIFI-UVTDQMKNSA-N 421.471 2.757 30 40 HFEB CCOc1ccc([C@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1 2502187 CTHIGBRXZVUNKC-KRWDZBQOSA-N 415.449 2.648 30 40 HFEB biogenic C=C(C)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2cc(C)ccc2OC)n(C)c1=O 5252077 CSQWNAIOWPNWOQ-OAHLLOKOSA-N 409.490 2.578 30 40 HFEB COC1=CC(=O)[C@]2(C=C1OC)OC[C@H]1Oc3c(ccc4c3C=CC(C)(C)O4)C(=O)[C@H]12 5734361 SEEWCETYCHIPHH-FHJLPGHOSA-N 410.422 2.843 30 40 HFEB biogenic,in-vitro CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2cccs2)cc1 9358382 PFEOGIWYQOJPJE-SFHVURJKSA-N 417.483 2.734 30 40 HFEB CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(OC)c(O)c2)c([N+](=O)[O-])c1 9443016 CIMMISFPCLCLDJ-XDHOZWIPSA-N 422.463 2.786 30 40 HFEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3sccc3C#N)nnc12 9545805 RNPRMOWTMMMFSH-UHFFFAOYSA-N 422.495 2.894 30 40 HFEB CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1 11907248 ADRWUSCLOFHOJL-RGHHBTPQSA-N 417.350 2.851 30 40 HFEB CCOC(=O)C1CCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@H]4C[C@@H]32)CC1 12885399 FYSKYOJRRBPEMJ-YCDWPKSGSA-N 405.535 2.789 30 40 HFEB biogenic COC(=O)c1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(C)CC3)C2=O)cc1 23078068 ATNYQCODRPNWGI-MOSHPQCFSA-N 408.454 2.542 30 40 HFEB biogenic C=CCn1c(S[C@H](C)c2nc(C(C)(C)C)no2)nnc1[C@H]1CCS(=O)(=O)C1 36811239 WHMJVLKQIWGNMZ-NEPJUHHUSA-N 411.553 2.900 30 40 HFEB COC(=O)c1cnn2c1NC1=C(C(=O)CCC1)[C@@H]2c1cc(OC)c(OC)c(OC)c1 49551209 GPWUBOPMSGQIFL-SFHVURJKSA-N 413.430 2.718 30 40 HFEB COC(=O)c1ccc(/C=N/N2C(=O)CN(C(C)C)[C@H]2c2ccc(C(=O)OC)cc2)cc1 55190151 ZHDALENJLZAVPB-HLQTZPMBSA-N 423.469 2.845 30 40 HFEB O=C1C(=O)N(CCO)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(Cl)cc1 102542851 UGVHQKPYVWUBIZ-UYTDBDHRSA-N 402.790 2.662 30 40 HFEB C=CCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 408583645 IZCPFNGZCSASIT-QGZVFWFLSA-N 423.332 2.641 30 40 HFEB O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@@H]1/C=N/c1cccnc1 408741767 NSPQDBUEMHNIMO-VDLQQMNMSA-N 403.261 2.611 30 40 HFEB C=CCn1c(SCC(=O)Nc2cc(OC)cc(OC)c2)nc2ncccc2c1=O 31615045 DTBVQPHADLUOHJ-UHFFFAOYSA-N 412.471 2.726 30 40 HFEB N#Cc1cc2cc3c(cc2nc1SCC(=O)NCc1ccc2c(c1)OCO2)OCO3 35288661 NGRRALHWCRVJBC-UHFFFAOYSA-N 421.434 2.972 30 40 HFEB C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)c2csc(-c3cnccn3)n2)cc1 44123330 HEVJDZIDPVCFPF-UHFFFAOYSA-N 403.445 2.518 30 40 HFEB COc1ccc(C(=O)C2=C(CC(=O)O)C(=O)N(CC(C)C)[C@@H]2SC)c(OC)c1 62716445 CNRINQDSJBGVEH-HXUWFJFHSA-N 407.488 2.845 30 40 HFEB O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccccc2)/C1=C(\O)c1ccc(F)cc1 102873202 IFIJFRGNLFUGPP-MRJHHRETSA-N 424.472 2.970 30 40 HFEB N#Cc1c2n(c(=O)n(CC(=O)Nc3ccccc3Sc3ccccc3)c1=O)CCC2 9777614 WMYQRHOOSSULAP-UHFFFAOYSA-N 418.478 2.618 30 40 HFEB O=S(=O)(/N=C1\CCCCCN1)c1cccc(NS(=O)(=O)c2cccs2)c1 13041664 ABADEPKXGLKFGT-UHFFFAOYSA-N 413.546 2.800 30 40 HFEB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)OCc3ccc(C#N)cc3)cc2)C[C@@H](C)O1 13114558 VSCBTSXBGQPKGF-IYBDPMFKSA-N 414.483 2.713 30 40 HFEB COc1ccccc1C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 15899761 NVTHOMIZTHPVSE-WXOYBGPJSA-N 402.497 2.610 30 40 HFEB C=CCNC(=O)c1c(NC(=O)c2cccc(-n3cnnn3)c2)sc2c1CCCC2 32594159 DLAQTDVLHKNTHC-UHFFFAOYSA-N 408.487 2.771 30 40 HFEB O=[N+]([O-])c1ccc(N/N=C\C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1 104263849 ZJFKDRQLHABQHQ-OPCYYNASSA-N 418.282 2.815 30 40 HFEB CN(C)c1ccc(/C=N/NC(=N)S[C@H]2CC(=O)N(Cc3ccccc3)C2=O)cc1 104977109 MQUHVPPOJMAQDN-XNQWGTPPSA-N 409.515 2.672 30 40 HFEB C=CCN(c1ccc(C(=O)NCc2nc(-c3ccccc3)no2)cc1)S(C)(=O)=O 218393157 AYFZGOFTPXVPAP-UHFFFAOYSA-N 412.471 2.619 30 40 HFEB C[C@H](C(=O)Nc1cccc(Nc2ncnc3c2cnn3CCC#N)c1)n1cccn1 609326220 QPVZJLXCZRHDOJ-CQSZACIVSA-N 401.434 2.880 30 40 HFEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OC 6441539 NZKQRWWNGGKTQG-SFQUDFHCSA-N 408.410 2.935 30 40 HFEB COc1ccc(-c2nc(N3CCN(C(=O)c4ccccc4)CC3)nc(O)c2C#N)cc1 40122656 KALKOQNVTRDPPH-UHFFFAOYSA-N 415.453 2.692 30 40 HFEB CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 101304185 XJSYKIOABFBMNM-DXNFXHBHSA-N 400.953 2.983 30 40 HFEB Cn1c(CNS(=O)(=O)c2c(C#N)sc3ccccc23)cc(=O)n1-c1ccccc1 1671675651 BZUWQYRUSUVIGB-UHFFFAOYSA-N 424.507 2.741 30 40 HFEB CCn1nc([N+](=O)[O-])c([C@H](C#N)c2nc3cc([N+](=O)[O-])ccc3o2)c(Cl)c1=O 3234023 MEJHTICTFKQWAU-QMMMGPOBSA-N 404.726 2.530 30 40 HFEB CCCc1nc(N2CCN(CC(=O)NCc3ccccc3)CC2)c(C#N)c2c1CCC2 6759322 SBMBDRGWADHSFE-UHFFFAOYSA-N 417.557 2.833 30 40 HFEB CCc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 6785503 FTEFGEPDUAQVTA-JBCNATCCSA-N 424.497 2.986 30 40 HFEB Cc1c2c(nn1-c1ccccc1)C[C@]1(C#N)C(=O)N=C(N)[C@@]1(C#N)[C@H]2c1ccccc1 15320719 BBDJVXNRJCLOMS-NKKJXINNSA-N 406.449 2.786 30 40 HFEB C[C@]1(c2cccc(C(F)(F)F)c2)NC(=O)N(CC(=O)NC2(C#N)CCCCC2)C1=O 48342821 OIKYUOSEJMYGAT-GOSISDBHSA-N 422.407 2.815 30 40 HFEB C=CCNC(=O)[C@@]1(Cc2ccc(-c3cccnc3)cc2)CN(C(=O)C(C)C)CCO1 72389193 SVEPKRPPMNAQGM-XMMPIXPASA-N 407.514 2.847 30 40 HFEB COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1Br 100300468 GLOPETIXLBVFCT-BTCMLYGJSA-N 401.260 2.845 30 40 HFEB Cn1cc(C(=O)N2CC(F)(F)C[C@@]3(CCCN(c4cccc(C#N)c4)C3=O)C2)cn1 306136159 PLDCJEVCQDJMOJ-FQEVSTJZSA-N 413.428 2.586 30 40 HFEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)cc1 6812690 IDFXBTYWNZIMPK-YDJIHCHBSA-N 407.470 2.630 30 40 HFEB CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc2c(c1)OCO2 12585844 UWDNCOARBQWLAK-YBFXNURJSA-N 420.447 2.800 30 40 HFEB COc1ccc(-c2noc(COC(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)n2)cc1 17224706 PMSHBSGCUQKPCI-UHFFFAOYSA-N 408.414 2.598 30 40 HFEB O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 101300449 WYHMBAYLASQSLP-OOADYSHXSA-N 420.487 2.506 30 40 HFEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2c[nH]c3ccccc23)[C@@H]1c1cccnc1 102747922 KAFVJDJOEYNEPT-NHFXJNLRSA-N 404.470 2.936 30 40 HFEB O=C(Cc1ccc(/N=C/c2ccccc2O)cc1)N[C@H](C(=O)O)[C@H](O)c1ccccc1 5666718 JYZFIZWUQUAQIB-FYPJQRNGSA-N 418.449 2.988 30 40 HFEB CC(C)[C@](C)(C#N)NC(=O)CSc1ccc(S(=O)(=O)N2CCCCCC2)cn1 7372835 FHLKTMWODAOSCX-IBGZPJMESA-N 424.592 2.793 30 40 HFEB COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc(Br)c1OC 16195117 OXNMFNLKMCJNFD-DCTHBYKBSA-N 405.248 2.607 30 40 HFEB CCCCn1/c(=N/C(=O)c2cccnc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 20268625 OWYVVTYSAUCMIK-NHFJDJAPSA-N 412.453 2.766 30 40 HFEB C=CCn1c(SCC(=O)NC(=O)NCc2ccccc2)nnc1-c1ccncc1 2660816 OWNAYKJVKFEURP-UHFFFAOYSA-N 408.487 2.644 30 40 HFEB O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 5321484 AYLLUUFINLPSDM-ZEYQEJGOSA-N 400.525 2.921 30 40 HFEB CC(=O)Oc1ccc(N2C(=O)C[C@@H](S/C(=N/c3ccccc3)NC#N)C2=O)cc1 13573417 XIGNQQFKHDVOHX-QGZVFWFLSA-N 408.439 2.735 30 40 HFEB COc1ccc(/C=C/C(=O)/N=C(/NCCc2c[nH]cn2)Nc2nc(C)cc(C)n2)cc1 14729861 APLPNYOBHMZYLU-RMKNXTFCSA-N 419.489 2.665 30 40 HFEB Cn1c(=O)c2c(nc(N/N=C\c3ccc(Cl)cc3)n2Cc2ccccc2)n(C)c1=O 34367271 ZVADSUILRWKECD-FMCGGJTJSA-N 422.876 2.581 30 40 HFEB COc1cc(N[C@H]2CCCN(S(=O)(=O)c3cccc(C#N)c3)C2)cc(OC)c1 79111016 HTTWIAAYCYOZLH-INIZCTEOSA-N 401.488 2.841 30 40 HFEB C[C@H]1C[C@H](NC(=O)CCCC(=O)Nc2ccccc2C#N)C(=O)N1c1ccccc1 89920111 YFRVMJUGUFKBOV-JXFKEZNVSA-N 404.470 2.977 30 40 HFEB COC(=O)[C@H](C)Oc1ccc(Cl)cc1C=Nn1c(O)nc2ccccc2c1=O 409363753 UWOVXUSEFRYVOO-NSHDSACASA-N 401.806 2.578 30 40 HFEB Cc1cc(Br)ccc1NC(=O)CN(C)S(=O)(=O)c1ccccc1C#N 12854210 YQHWIONPDBLYHV-UHFFFAOYSA-N 422.304 2.888 30 40 HFEB COc1ccccc1[C@@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1CCN1CCOCC1 18059304 RWEWZCGNCJIHKD-OAQYLSRUSA-N 422.481 2.606 30 40 HFEB CS(=O)(=O)/N=C1\NC2=N[C@@H](c3ccccc3)C[C@H](c3ccccc3Cl)N2N1 95482909 DFSRGXMMWRQIPP-HZPDHXFCSA-N 403.895 2.608 30 40 HFEB O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@H]2CC[C@H]1C2 245228974 KIYDPVNUNJVULQ-TZVYXORVSA-N 418.584 2.905 30 40 HFEB C=CCn1c2ccccc2c2nnc(SCC(=O)N[C@@H](C(=O)OC)C(C)C)nc21 2481306 SYKGCJIGRJXLTP-MRXNPFEDSA-N 413.503 2.571 30 40 HFEB O=S(=O)(N[C@H](Cc1ccccc1)/C(O)=N/C[C@H]1CCCO1)c1ccc(F)cc1 2938219 FADLZIDFHOKIHR-IEBWSBKVSA-N 406.479 2.851 30 40 HFEB CN(C(=O)CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O)C1(C#N)CCCCC1 14198285 PDSWHIUMVHHMQE-HXUWFJFHSA-N 400.504 2.516 30 40 HFEB N#CCc1ccc(NC(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)cc1 15030501 VSSNYNKQIUZPDS-INIZCTEOSA-N 408.483 2.552 30 40 HFEB COC(=O)c1ccc(/C=N/N2C(=O)CN(C(C)C)[C@@H]2c2ccc(C(=O)OC)cc2)cc1 55190152 ZHDALENJLZAVPB-UQQIOGDDSA-N 423.469 2.845 30 40 HFEB COc1ccc(C(=O)C2=C(CC(=O)O)C(=O)N(CC(C)C)[C@H]2SC)c(OC)c1 62716446 CNRINQDSJBGVEH-FQEVSTJZSA-N 407.488 2.845 30 40 HFEB CCOc1cc(/C=N\N2CCN(/N=C\c3ccc(O)c(OCC)c3)CC2)ccc1O 104084576 JYQDERZCRVJOIC-MPKYGIEOSA-N 412.490 2.881 30 40 HFEB COCCn1c(SCC(=O)Nc2sccc2C#N)nc2ccccc2c1=O 6380227 BOYYBNMRMBZKRB-UHFFFAOYSA-N 400.485 2.707 30 40 HFEB C=CCOc1ccc(-c2nnn(CC(=O)Nc3cccc(C(=O)OCC)c3)n2)cc1 15081685 SRCUCTCAEXWWNT-UHFFFAOYSA-N 407.430 2.720 30 40 HFEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccccc2)cc1 16741351 YTHVHQSSPSMIAX-OAQYLSRUSA-N 423.465 2.839 30 40 HFEB C=CCNS(=O)(=O)c1ccc(C(=O)N(CC)Cc2ccc3c(c2)OCCO3)cc1 17960437 KQOGDIXVSDLMDE-UHFFFAOYSA-N 416.499 2.584 30 40 HFEB C[C@@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1 40134758 RYODESYKVZHMFA-GTOLFZDISA-N 401.488 2.905 30 40 HFEB FC(F)(F)c1cccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)c1 59514352 GGHMIFPRUPUUBK-YDZHTSKRSA-N 421.427 2.773 30 40 HFEB COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CC(=O)CO4)[C@H]13 72187490 UZZAHAKTLYRDOK-MGIDJNSKSA-N 414.498 2.777 30 40 HFEB in-vitro COc1ccccc1N(CCn1cc(C#N)cn1)S(=O)(=O)c1ccc(F)cc1 72311190 YNEMYGHGQMTZDD-UHFFFAOYSA-N 400.435 2.798 30 40 HFEB O=C1[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccccc1I 222286598 GVEOHOQTPSOLTP-RWIQCVROSA-N 406.223 2.822 30 40 HFEB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)cc1C 226080606 TVZHXBYYXGNUHJ-UHFFFAOYSA-N 413.499 2.915 30 40 HFEB C#CCOc1ccc([C@@H]2[C@H](C)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OCC 408563275 AELALOBJGVOMMN-XWFPCGQCSA-N 421.453 2.666 30 40 HFEB CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(CC)CC)cc1 16741022 ZKPWKKPNZGBELO-GPASRXLFSA-N 409.577 2.934 30 40 HFEB C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)c2ccn(C)c(=O)c2)cc1OC 40059837 ZTGMQVQKDWLQOF-LJQANCHMSA-N 412.486 2.780 30 40 HFEB C=CCN1C(=O)/C(=C/c2cc(Br)c(Br)o2)C(=O)NC1=S 59565727 JESJMXLUOPJMKK-QPJJXVBHSA-N 420.082 2.617 30 40 HFEB C#CCn1c(C)c(/C=c2\sc3nc(C)c(CC)c(=O)n3c2=O)c2cccc(C)c21 409046047 RAQUYIJOLDZOAF-UNOMPAQXSA-N 403.507 2.739 30 40 HFEB COC(=O)COc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1Br 409067981 FEGAOCNVCPNAGX-QGMBQPNBSA-N 409.196 2.750 30 40 HFEB CC(C)(C)NC(=O)N1CCC(OCC#CCN2CCN(c3ccccc3)CC2)CC1 1889179551 WWVUYAZHWFJVLN-UHFFFAOYSA-N 412.578 2.801 30 40 HFEB COc1cc(NC(=O)N2CC[C@H]3CN(c4ccc(C#N)cn4)C[C@@H]32)cc(OC)c1OC 1889202454 GYKFDYOPPYOMAS-RDJZCZTQSA-N 423.473 2.722 30 40 HFEB COc1ccccc1/N=C1\S[C@H](C(=O)Nc2ccc(C(=O)O)cc2)CC(=O)N1C 849133 KXOBECCUJDJIDX-HZSHHLKBSA-N 413.455 2.984 30 40 HFEB C=CCN1CCN([C@@H](c2cccc(OC)c2OC)c2nnnn2CCC(C)C)CC1 19447010 FIUMSJMULYEKPT-FQEVSTJZSA-N 414.554 2.629 30 40 HFEB Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)cc1C 20310026 AQIRCAKKZDKWBO-HXUWFJFHSA-N 409.486 2.934 30 40 HFEB N#C[C@H]1C(=O)N=C(/N=C(\O)c2ccccc2)NC12CCN(Cc1ccccc1)CC2 20673358 VYDUOAYKPFDUNZ-IBGZPJMESA-N 401.470 2.652 30 40 HFEB COC(=O)CSc1nc2n(n1)[C@H](c1ccc(F)cc1)C1=C(C[C@@H](C)CC1=O)N2 22608598 RTSKPVXNXJELLV-BMLIUANNSA-N 402.451 2.950 30 40 HFEB N#Cc1ccccc1CN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 23818744 GAUCWWAVACJLPS-UHFFFAOYSA-N 420.332 2.827 30 40 HFEB Cc1nn(C/C(N)=N\OC(=O)COc2cc(Cl)ccc2Cl)c(C)c1[N+](=O)[O-] 36612494 DFDXNVKXGKKNTI-UHFFFAOYSA-N 416.221 2.609 30 40 HFEB CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(C)[C@@H](O)C[C@@]21C 199791319 NVLSDMMUMPNIEG-KUDOVOOCSA-N 416.514 2.519 30 40 HFEB Cc1cc(C)nc(N/C(=N/C(=S)Nc2ccc(F)cc2)NCCc2c[nH]cn2)n1 14156529 RSCJWISOKBNSBY-UHFFFAOYSA-N 412.498 2.953 30 40 HFEB CC(C)Cc1nc(N2CCN(CC(=O)Nc3nccs3)CC2)c(C#N)c2c1CCC2 20591386 KJXDTJKADOUQPM-UHFFFAOYSA-N 424.574 2.858 30 40 HFEB N#Cc1ccc(CSc2nnc(NC(=O)CCCN3C(=O)CCC3=O)s2)cc1 40114747 LTWGHPCIQXJFHI-UHFFFAOYSA-N 415.500 2.570 30 40 HFEB CN(C)c1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 101299864 DRZIYKYPTXVRQW-JDGZLABWSA-N 415.540 2.668 30 40 HFEB CCN(CC)c1ccc(N2/C(=N\C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 101319225 WSPKUMYEODQIFK-JDGZLABWSA-N 421.588 2.853 30 40 HFEB COc1ccccc1CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 5204895 ULINVURBAZNVTN-HTXRYDERSA-N 416.524 2.539 30 40 HFEB CCn1c(SCC(=O)N(C)CCC#N)nc2ccc(Br)cc2c1=O 6560324 XDQMRRBYODTIGJ-UHFFFAOYSA-N 409.309 2.643 30 40 HFEB Cc1nn(CC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)c(=O)c(C#N)c1C 7384961 XLZKBPLKOOGSEV-FQEVSTJZSA-N 400.438 2.899 30 40 HFEB CC[C@]1(C)NC(=O)N(/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)C1=O 7987625 UUGYLGQNFXOXPX-DZSVRRGNSA-N 413.503 2.701 30 40 HFEB C#CCN(Cc1cccc(C)n1)C(=O)C1CCN(C(=O)COc2ccccc2)CC1 72303818 KHICDRDSQLETTN-UHFFFAOYSA-N 405.498 2.669 30 40 HFEB N#CCCN(CCC#N)C(=O)CNc1cccc(C(=O)N2CCc3ccccc32)c1 79074928 LPAMWEJSOLALGK-UHFFFAOYSA-N 401.470 2.957 30 40 HFEB COC(=O)[C@H](C)n1c(C)c(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc21 409359060 VPPBGGALDLEGEH-AWEZNQCLSA-N 404.426 2.981 30 40 HFEB O=C(OCC#CC#CCOC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 2289206 FLZSRDMSJNSSTP-UHFFFAOYSA-N 408.322 2.524 30 40 HFEB CCOC(=O)COc1cccc(NC(=O)CCc2c(C)nc3c(C#N)cnn3c2C)c1 24928985 GLZXQGZWIXJAKW-UHFFFAOYSA-N 421.457 2.731 30 40 HFEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCCN(C)C)C[C@H]1C)C2=O 604406329 JPZOHUZDWZQROK-GTJPDFRWSA-N 422.909 2.705 30 40 HFEB biogenic COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](COc2cc(C#N)ccn2)C1 1775971776 USLWBHUBGLPSLP-OAHLLOKOSA-N 405.451 2.581 30 40 HFEB CCN(CC)S(=O)(=O)c1cc(NC(=O)COc2cccc(C#N)c2)ccc1C 6401718 JITOMVYFTQBCQD-UHFFFAOYSA-N 401.488 2.915 30 40 HFEB CCOc1c(Cl)cc(C(=O)N2CCN(c3cc(C#N)ccn3)CC2)cc1OC 12918006 JQKGSMHOKIGQPX-UHFFFAOYSA-N 400.866 2.976 30 40 HFEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2 101309728 XLRMKQDJFIIIPJ-RXXSBNCVSA-N 422.547 2.654 30 40 HFEB N#CCCN(C(=O)COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1 4328074 GWXBLQIARKOTPB-UHFFFAOYSA-N 423.513 2.809 30 40 HFEB C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(C)c3)cc2)C1 4559302 QIKNKKILJWCFPA-KRWDZBQOSA-N 407.470 2.668 30 40 HFEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1)C1CCCCC1 5245339 UUUCCPYXRWZLNW-HFJCDAHVSA-N 406.573 2.906 30 40 HFEB CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1OC 5374515 NREWCRFOAXRHAL-YPGHYDSLSA-N 402.925 2.750 30 40 HFEB Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1 13720090 IXYNPOYMUQCLKH-LJQANCHMSA-N 405.458 2.892 30 40 HFEB Cc1cc(C)nc(N/C(=N\C(=O)/C=C/c2ccccc2C)NCCc2c[nH]cn2)n1 14729865 KXBASMROXXCIMM-CMDGGOBGSA-N 403.490 2.965 30 40 HFEB COC(=O)c1cc(C#N)c(=O)n(Cc2csc(-c3cccc(OC)c3OC)n2)c1 23107649 IVTFJKDQBQZQME-UHFFFAOYSA-N 411.439 2.696 30 40 HFEB O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1ccccc1 102515335 RVEVKOLYTIQQKW-NHFXJNLRSA-N 410.445 2.580 30 40 HFEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cccc(I)c1)[C@H]1C=C[C@H]2C12CC2 105415390 MCEBTRGRRDPGCD-OEARENNWSA-N 418.234 2.822 30 40 HFEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(COc3ccccc3[N+](=O)[O-])o1)[C@H]1C=C[C@H]2C1 409159917 BOSUHVZXTUVNBS-YZHLZIKSSA-N 407.382 2.908 30 40 HFEB C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)cc1 2751564 BWTSHHQVHCBUQI-UHFFFAOYSA-N 422.375 2.729 30 40 HFEB COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2)cc1 9061297 RKCDGOZJCLQIIW-WFJJUKAGSA-N 420.487 2.750 30 40 HFEB C=CCOc1ccccc1CN(C(=O)CN1CCOCC1)c1ccc2c(c1)OCCO2 12766187 MYMRHRHAZXZEIK-UHFFFAOYSA-N 424.497 2.888 30 40 HFEB CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 12812301 PDWHNHFUFHBKHY-QMHKHESXSA-N 413.518 2.795 30 40 HFEB Cc1c(C(=O)/C=C/c2cc3ccccc3nc2N2CCOCC2)cnc2nncn12 14244043 RCPRYXGLCQTPBV-VOTSOKGWSA-N 400.442 2.714 30 40 HFEB CN1CCc2c(sc(NC(=O)CN3CCN(c4ccc(F)cc4)CC3)c2C#N)C1 408580596 CXBKEQXDZPFRAW-UHFFFAOYSA-N 413.522 2.507 30 40 HFEB C=C(C)CSc1nnc(CNS(=O)(=O)c2ccc(Br)cc2)n1C 1388275 ZOVNLAYWFYOCLB-UHFFFAOYSA-N 417.354 2.724 30 40 HFEB COc1cccc(/C=N/N2CCN(/N=C/c3cccc(OC)c3OC)CC2)c1OC 1700792 PLYKDSCXBNJMKN-DFEHQXHXSA-N 412.490 2.707 30 40 HFEB CC[C@@H](c1nnc(SCC(=O)N(C)CCC#N)n1Cc1ccccc1)N(C)C 2625219 LLPZRMGHZRTLBU-KRWDZBQOSA-N 400.552 2.803 30 40 HFEB N#Cc1c(NC(=O)COC(=O)CNC(=O)c2ccc(F)cc2)sc2c1CCCC2 3318348 PROOCKHQYWGKEK-UHFFFAOYSA-N 415.446 2.549 30 40 HFEB C=CCn1c(SCC(=O)N2CCC(C(=O)O)CC2)nc2sc(C)c(C)c2c1=O 3320289 VOHYUEDYVZMXHY-UHFFFAOYSA-N 421.544 2.676 30 40 HFEB COc1ccc2c(c1)CC[C@@H](OS(=O)(=O)C[C@]13CC[C@H](CC1=O)C3(C)C)C2=O 5742309 AAOLLBKWRGWTEW-SOIKWTOOSA-N 406.500 2.935 30 40 HFEB CNc1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@H]2CCCO2)s1 8187765 BNDWYCDPVAGGKA-GFCCVEGCSA-N 406.537 2.780 30 40 HFEB Cc1nn(C)c(C)c1/C=C1/C(=O)c2ccccc2S(=O)(=O)N1Cc1cccnc1 13727431 QRVGHSMACZVWAG-ODLFYWEKSA-N 408.483 2.860 30 40 HFEB CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1ccccc1 100878746 PLQSNAATUVDBKA-YGCDDZCOSA-N 417.512 2.724 30 40 HFEB COc1ccc(CCN(C)C(=O)C2CCN(c3ccc(C#N)cn3)CC2)cc1OC 12757785 SDYALADAPKHNNF-UHFFFAOYSA-N 408.502 2.888 30 40 HFEB C=CCNC(=O)NC(=O)COC(=O)c1cn(Cc2ccccc2)nc1-c1cccs1 36241132 DLXBVLSWSINYBK-UHFFFAOYSA-N 424.482 2.829 30 40 HFEB C#CCOc1ccc([C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1Cl 408568559 IAODBZRGBHXFSI-ZHUQFMPJSA-N 411.845 2.920 30 40 HFEB C#CCOc1c(Br)cc(/C=C2/C(=O)N(C)C(=S)N2C)cc1OCC 409032869 KERLQZBXFSURKR-LCYFTJDESA-N 409.305 2.889 30 40 HFEB O=C(Cc1ccc(F)cc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 5205252 ZEGLBVUTUCPPLZ-OVGZCAFISA-N 404.488 2.670 30 40 HFEB C=CCn1c(Cc2nc3ccccc3s2)nnc1SCC(=O)N1CCOCC1 12017215 XEFIYOYOPSEAAM-UHFFFAOYSA-N 415.544 2.616 30 40 HFEB Cc1ccc(SCCNC(=O)c2cccc(S(=O)(=O)NCCC#N)c2)cc1 36393210 RVIGHIFKEOHCQE-UHFFFAOYSA-N 403.529 2.709 30 40 HFEB C=CCOc1ccc(/C=C2/NC(=O)N(CC=C)C2=O)cc1I 409145969 RKZAPDZRCMKSDC-JLHYYAGUSA-N 410.211 2.935 30 40 HFEB CCNC(=S)N/N=C/c1cc(I)c(OCC)c(OCC)c1 409373029 PNWWLNZZDYRALV-RQZCQDPDSA-N 421.304 2.907 30 40 HFEB CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C(=O)OC)[C@H]1c1ccc(C#N)cc1 1073830 RIQOXTQHGCFRLQ-KRWDZBQOSA-N 404.422 2.990 30 40 HFEB Cc1c2c(nn1-c1ccccc1)C[C@]1(C#N)C(=O)N=C(N)[C@]1(C#N)[C@@H]2c1ccccc1 4693999 BBDJVXNRJCLOMS-QDSKXPNFSA-N 406.449 2.786 30 40 HFEB O=[N+]([O-])c1cc(S(=O)(=O)NCc2ccco2)ccc1N/N=C\c1ccccn1 5664703 BQMOAICCXBJMCA-ODLFYWEKSA-N 401.404 2.507 30 40 HFEB C#CCOc1ccc(CN2CCc3nc(-c4cccnc4)nc(O)c3C2)cc1OC 12122024 KNLKUKVMGBTHGX-UHFFFAOYSA-N 402.454 2.823 30 40 HFEB O=C(O)c1ccc(/C=N/Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1 12562133 VTZLJDIDMPWOHR-XDHOZWIPSA-N 418.431 2.524 30 40 HFEB Cc1ccnn1-c1ccc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1 14128915 DFUWPGWPJWYYPH-UHFFFAOYSA-N 423.498 2.904 30 40 HFEB Cc1cc(C)cc(OCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c1 34878982 AETURKUYSWKPNM-UHFFFAOYSA-N 401.488 2.792 30 40 HFEB O=C(Cc1ccc(-n2cccn2)cc1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 40128867 FBKFXJDHIMEEQR-UHFFFAOYSA-N 423.498 2.524 30 40 HFEB C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@]21OCO[C@]12COCO2 77273593 NRHJKQBNXBOJBW-RYDDGEKRSA-N 400.471 2.917 30 40 HFEB in-vitro CCOc1cc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)ccc1OCC(N)=O 137070183 XZIWGCGHRSMEHH-MUSKMLDOSA-N 403.485 2.824 30 40 HFEB C=CCSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)s1 225517153 SOATZWKJSOPRKN-ZDUSSCGKSA-N 424.573 2.856 30 40 HFEB C=CCOc1ccc([C@@H]2[C@H](C)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC 408569608 JUOKKZJSWWOWEI-RQNJPMPDSA-N 409.442 2.828 30 40 HFEB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCCCOC)C2=O)cc1Cl 409201721 NNAAWXMFSRLZOP-WJDWOHSUSA-N 422.890 2.541 30 40 HFEB C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)NCC(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O 4084183 UMCOPRVWQAHGFW-UKGZUADWSA-N 418.534 2.884 30 40 HFEB biogenic C[C@@H]1CCc2c(sc(NC(=O)COC(=O)CNC(=O)C3CCCCC3)c2C#N)C1 6847255 BYWFHPHHRDWCKK-CYBMUJFWSA-N 417.531 2.923 30 40 HFEB C=CCSc1nnc(NC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccccc2)s1 9779134 ALDNCSVBPWNMAB-CQSZACIVSA-N 424.573 2.998 30 40 HFEB C=CCn1nnc(NC(=O)c2cc(Br)cc(Br)c2OC)n1 10010745 SPUFYMDBYAPDMY-UHFFFAOYSA-N 417.061 2.645 30 40 HFEB C=CCOc1ccc(/C=c2/sc3nc(-c4ccc(OC)cc4)nn3c2=O)cc1OC 34771663 VBNNLNSFIPBUSH-CPNJWEJPSA-N 421.478 2.948 30 40 HFEB N#Cc1ccccc1NC(=O)CCCC(=O)NCCCc1nnc2n1CCCCC2 89809530 ZLGGTRQAFHHVLB-UHFFFAOYSA-N 408.506 2.734 30 40 HFEB CCCCc1nc(OCC(=O)NC[C@H]2CCCO2)c(C#N)c2c1COC(C)(C)C2 95472569 VFHJRSSIRUTGBK-OAHLLOKOSA-N 401.507 2.821 30 40 HFEB Cc1cccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 101312399 PHELIRSUPWYJJN-JDGZLABWSA-N 416.524 2.675 30 40 HFEB Cc1ccc([C@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCN(C)C)o1 102503943 XOBQATISFBSLDI-ZMESVYRVSA-N 408.458 2.527 30 40 HFEB C#CCN(C)Cc1nc(C2(O)CCN(C(=O)Nc3ccc(F)cc3)CC2)cs1 225424542 INAWPTZLIVANII-UHFFFAOYSA-N 402.495 2.863 30 40 HFEB biogenic,in-vitro N#Cc1ccnc(OC[C@@H]2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)C2)c1 1888879603 AJKMWVQPKLDVHG-CYBMUJFWSA-N 403.368 2.705 30 40 HFEB Cc1cccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCOCC2)c1 2405915 TZNOEKNHTQZISS-LJQANCHMSA-N 408.483 2.813 30 40 HFEB COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccc1F 9411348 AXFYAGIEBUOSSE-IBGZPJMESA-N 413.401 2.822 30 40 HFEB N#Cc1ccsc1NC(=O)CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 12898015 VHCNYGMHRXXKDA-UHFFFAOYSA-N 411.483 2.924 30 40 HFEB C=CCn1c(COc2ccccc2F)nnc1S[C@H](C)C(=O)NC[C@@H]1CCCO1 32946259 BVWRCAWXDOFYEH-CABCVRRESA-N 420.510 2.958 30 40 HFEB C#CCNC(=O)[C@@H]1Cc2cn(Cc3nccn3C)c3cccc(c23)[C@H](CC(C)C)N1 49171777 MFYYWYIXUBMMSK-PMACEKPBSA-N 403.530 2.774 30 40 HFEB biogenic,in-vitro CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1 101307682 ADRWUSCLOFHOJL-LTUGMUNRSA-N 417.350 2.851 30 40 HFEB CCOC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc(OC)c(F)c1 225108345 ZJSNAQVZWMLUFU-UHFFFAOYSA-N 406.435 2.659 30 40 HFEB CCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(C(=O)OCC)CC1 2333232 OZHFAWSFTZXQMZ-QGZVFWFLSA-N 423.517 2.933 30 40 HFEB O=C(/C=C/c1ccc2c(c1)OCO2)c1c(O)[nH]c(=O)n(-c2ccc(Cl)cc2)c1=O 9329969 FIROHXJZLNAKNH-LREOWRDNSA-N 412.785 2.510 30 40 HFEB CCOCCCNc1oc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)nc1C#N 12421178 FMQPQXYPYZTKJE-UHFFFAOYSA-N 404.492 2.836 30 40 HFEB COc1ccc(/N=C2\N=C(N/N=C/c3ccc(N(C)C)cc3)N=C(C)[C@H]2[N+](=O)[O-])cc1 17207006 BQNFZAGFVKTJLZ-PPRFWAEMSA-N 421.461 2.891 30 40 HFEB N#Cc1ccc(N2CCC(C(=O)NCc3ccc(Cn4cccn4)cc3)CC2)nc1 24147978 ZNCSGRAYWCPSHR-UHFFFAOYSA-N 400.486 2.731 30 40 HFEB C=CCOc1ccc(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3ccccc3O2)cc1 30940623 QURIDRQDOIYQPT-IBGZPJMESA-N 402.472 2.807 30 40 HFEB COC(=O)c1sc(/N=C(\O)C2=C(c3ccccc3)S(=O)(=O)CCO2)nc1C 31808223 HINQAOMKZSNING-UHFFFAOYSA-N 408.457 2.640 30 40 HFEB C/N=C1/S[C@@H](CC(=O)Nc2sc3c(c2C(=O)OC)CC[C@H](C)C3)C(=O)N1C 100896224 BUABPVFNCRGLRQ-IKPBZZDBSA-N 409.533 2.548 30 40 HFEB COc1ccc(Cl)cc1N1/C(=N\C(=O)C(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 101307249 SHSILPJOEKIVPE-YHRORPSNSA-N 416.952 2.996 30 40 HFEB CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 102787719 VYKYHUGBOAYZQG-LVZFUZTISA-N 402.432 2.660 30 40 HFEB COc1ccc(/C=C\c2c(C(=O)O)nn(-c3ccccc3)c(=O)c2C#N)cc1OC 409199553 OXHIEKMZWTYOJL-NTMALXAHSA-N 403.394 2.990 30 40 HFEB CCOc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC 409406352 QCMLIDUGYAJCPR-GVAFMPQTSA-N 419.275 2.997 30 40 HFEB N#CCN1CCC[C@@H]1c1cccc(Nc2nc(C(=O)NC3CCOCC3)cs2)n1 585294640 SSMPVKVDMRHPRX-QGZVFWFLSA-N 412.519 2.851 30 40 HFEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N(C)c3ccccc3)nnc12 3590557 CLHFABMORQJPHN-UHFFFAOYSA-N 405.483 2.985 30 40 HFEB O=C1[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccccc1I 5024244 GVEOHOQTPSOLTP-IQEVEXTFSA-N 406.223 2.822 30 40 HFEB C=CCOc1ccc(C(=O)N2CCC(c3nn(C)c4nccnc34)CC2)cc1OC 12228625 KHKLCNAILMRENG-UHFFFAOYSA-N 407.474 2.957 30 40 HFEB N#CCCNS(=O)(=O)c1cccc(C(=O)NCc2cccc(C(F)(F)F)c2)c1 12795995 IGOUOOHTWSUUGD-UHFFFAOYSA-N 411.405 2.827 30 40 HFEB CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F 100937913 YILWHVGTMXIZBP-JVBYBSERSA-N 406.451 2.963 30 40 HFEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H](CC4)[C@H]3C2=O)cc(Br)c1O 2187557 QNEWOBXQZVZESB-NDUYRMTBSA-N 405.248 2.694 30 40 HFEB Cn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)c1ccc(C#N)cc1 9426819 JCBPWYIUHMAIPT-UHFFFAOYSA-N 409.446 2.982 30 40 HFEB N#Cc1c(NC(=O)Cn2nnc(-c3ccc([N+](=O)[O-])cc3)n2)sc2c1CCCC2 12486967 UFBGDDRMKXIBSL-UHFFFAOYSA-N 409.431 2.699 30 40 HFEB Cc1cc(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)n(-c2ccccc2)n1 12848133 XJGBGNQXYAOJQM-UHFFFAOYSA-N 417.425 2.828 30 40 HFEB CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1 40134708 QJGJUPAHOBNWMA-JZJYNLBNSA-N 402.432 2.660 30 40 HFEB Cc1c2c(cc3c1O/C(=C\c1ccccc1)C3=O)CN([C@H]1CCS(=O)(=O)C1)CO2 95916634 LLEKYKZQSYSWRR-DUPIZPNJSA-N 411.479 2.950 30 40 HFEB COc1ccc2[nH]c3c(=O)n(/N=C\C(C)=C\c4ccc5c(c4)OCO5)c(=O)[nH]c3c2c1 96246539 DYRPQLOATZOTCS-SHRNMYNBSA-N 418.409 2.846 30 40 HFEB O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 101306627 SKMQESPWVCRPOH-QZDOXPCSSA-N 414.552 2.916 30 40 HFEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)cc1 102875944 FFYUVOJCNRJSPW-MRJHHRETSA-N 406.482 2.749 30 40 HFEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccco2)cc1 102930754 BYIVMVDEOXIBIQ-YDJIHCHBSA-N 410.470 2.732 30 40 HFEB C=CCOc1ccc(C=c2sc3nc(-c4ccccc4OC)nn3c2=O)cc1OC 254846034 HTOQTRBWHURFSG-UHFFFAOYSA-N 421.478 2.948 30 40 HFEB C=CCOc1ccc(NC(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)cc1 408628158 VBCKGOSPWLTCTH-UHFFFAOYSA-N 404.488 2.973 30 40 HFEB CC(=O)Oc1ccc(Br)cc1/C=N/NS(=O)(=O)c1ccc(C)cc1 408759679 JMDQPAVOBPXABN-VCHYOVAHSA-N 411.277 2.995 30 40 HFEB C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1OC 408984825 SVFRXJHETLOQLJ-AQTBWJFISA-N 404.422 2.936 30 40 HFEB COC(=O)[C@@H](C)n1c(C)c(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc21 409359065 VPPBGGALDLEGEH-CQSZACIVSA-N 404.426 2.981 30 40 HFEB CCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC[C@H](C(=O)OCC)C1 2216999 KJMOEEKHHFTNGU-DLBZAZTESA-N 423.517 2.933 30 40 HFEB CC(C)N1C(=O)c2ccccc2N2C(=O)CC[C@@]21C(=O)OCc1cccc(C#N)c1 7566673 HKXUYYIRSNSEOI-QHCPKHFHSA-N 403.438 2.989 30 40 HFEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N3C[C@@H](C)C[C@@H](C)C3)nnc12 12617819 WADDDWHZMMVAGC-GASCZTMLSA-N 411.531 2.827 30 40 HFEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccccc2)cc1 13127440 WQANCWNVWJPLFW-HXUWFJFHSA-N 411.454 2.673 30 40 HFEB C=C(C)Cn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1ccncc1 16788604 DTQOIJWSUHDDSO-UHFFFAOYSA-N 408.487 2.746 30 40 HFEB C=CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 29974171 FGAWWZWLQPVMAB-UHFFFAOYSA-N 400.500 2.707 30 40 HFEB CCOC(=O)c1c(C)oc2c1/C(=C/N[C@H]1CCS(=O)(=O)C1)C(=O)c1ccccc1-2 100436651 DGGQHTXNQITQQK-ATTDUZETSA-N 415.467 2.746 30 40 HFEB O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 101300435 WYHMBAYLASQSLP-GFGLJSBJSA-N 420.487 2.506 30 40 HFEB O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@@H]1/C=N/Nc1ccc([N+](=O)[O-])cc1 408739869 BCKHFGCSKJEPGW-MRGVZLDZSA-N 417.834 2.710 30 40 HFEB N#Cc1c(/C=C\c2ccc(C(=O)O)cc2)c(C(=O)O)nn(-c2ccc(F)cc2)c1=O 409205490 NVQQGYMVVOHIQN-KMKOMSMNSA-N 405.341 2.810 30 40 HFEB COc1c(CN2CCC[C@H]2c2cccc(Nc3ncc(C#N)s3)n2)c(C)nn1C 585294707 UHSYMKRKWSHXHK-KRWDZBQOSA-N 409.519 3.541 30 40 HFEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NC[C@H]3CCCO3)C[C@H]1C)C2=O 604405849 WLNVUBCUEGPECO-FTFVXWMISA-N 421.877 2.933 30 40 HFEB biogenic N#Cc1ccsc1NC(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1Cl 3288315 KNWFNSHFOUIYLR-UHFFFAOYSA-N 412.254 2.838 30 40 HFEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OCC)cc2)N(Cc2ccccn2)C1=S 4762333 BQAWXEJEDKTFMB-LJQANCHMSA-N 424.526 2.993 30 40 HFEB CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)O)O1 12656734 LIMGICFXHVUYQP-VVIPXABMSA-N 420.477 2.942 30 40 HFEB biogenic CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccccc2)cc1 13127441 WQANCWNVWJPLFW-FQEVSTJZSA-N 411.454 2.673 30 40 HFEB Cc1ccc(C)c(NC(=O)C(=O)[C@H](c2cnc3ccc([N+](=O)[O-])cc3n2)[N+](=O)[O-])c1 17216098 YXWSTVMWRYIPNV-KRWDZBQOSA-N 409.358 2.680 30 40 HFEB C=CCN1CCN(C(=O)[C@H]2CCCO2)C[C@@H](Cc2cccc(-c3ccncc3)c2)C1=O 19015507 XFWIFEAEWUAJCC-DHIUTWEWSA-N 419.525 2.943 30 40 HFEB CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)c(Cl)c1 36638751 DSHWCQRIJHALJA-OWVIYAJESA-N 416.952 2.996 30 40 HFEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@@H]3c3cccc(O)c3)ccc2O1 102890024 ZPNHKJLFWSTXGE-ZFGYKHQWSA-N 422.481 2.699 30 40 HFEB O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1cccc(I)c1)[C@H]1C=C[C@H]2C12CC2 105415393 MCEBTRGRRDPGCD-AMJPZWGQSA-N 418.234 2.822 30 40 HFEB COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)cc(Br)c1O 222245721 GLYSNSDSEJUSBR-MEJHBKSZSA-N 417.259 2.550 30 40 HFEB C=CCN(Cc1ccc(C(=O)NCCN(C)C)cc1)S(=O)(=O)c1ccc(C)cc1 224479789 XPTCVSRHQBFQFW-UHFFFAOYSA-N 415.559 2.663 30 40 HFEB Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 19898479 GNGCARCAGWBGCO-NRFANRHFSA-N 406.482 2.906 30 40 HFEB CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(CC#N)cc2)Oc2ccc(Cl)cc21 20045977 UZKZLOXALDUROJ-KRWDZBQOSA-N 405.863 2.572 30 40 HFEB Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2)c1 32506207 PFDDAYZYGRBUCB-ZYGCFWSJSA-N 400.525 2.839 30 40 HFEB COc1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 32507654 NFOSNHFWFLLFLN-JKWCJKDJSA-N 416.952 2.996 30 40 HFEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)[C@@H]1Cc2cc(Cl)ccc2O1 35392651 FSBVHFGULBBVEX-KRWDZBQOSA-N 419.890 2.753 30 40 HFEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(Br)c1 409143417 CANFZLGKCLHGLC-CQSZACIVSA-N 408.248 2.922 30 40 HFEB C#CCOc1ccc(Cl)cc1/C=C1\SC(=O)N(CC(=O)NCCCOC)C1=O 409209846 JJMJLTXSAVPITN-WJDWOHSUSA-N 422.890 2.541 30 40 HFEB C[C@]12CC[C@H]3[C@@H](CCC4=C[C@H](O)CC[C@@]43/C=N/O)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 4023384 HSAWPLMZZCZALC-ATWRRMOYSA-N 401.503 2.965 30 40 HFEB Cc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)cc2)cc1 12558727 KLHMCWVGCPARMS-FOKLQQMPSA-N 422.876 2.879 30 40 HFEB COc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)cc1Cl 20237518 WHKGKLAXANUKLI-UHFFFAOYSA-N 407.879 2.819 30 40 HFEB Cc1cc(CN2CCN(CCC(=O)Nc3sc4c(c3C#N)CCCC4)CC2)no1 32759809 QOPUPCBGNKSGNW-UHFFFAOYSA-N 413.547 2.941 30 40 HFEB C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@H](C)NC(=O)c1ccco1 72191797 VJBKJBZSEUVESZ-NSHDSACASA-N 418.504 2.735 30 40 HFEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]21OCO[C@]12COCO2 118919276 VVVBIGJTQWJCHV-POBGKJHXSA-N 404.503 2.933 30 40 HFEB C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C(=O)NC1=S 208458710 ZAONNPJUZCWKDF-LDADJPATSA-N 423.450 2.987 30 40 HFEB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)[n+]2ccc(N(C)C)cc2)ccc1C 6083074 UTIBZOJDJGADKU-QGZVFWFLSA-O 419.571 2.579 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1F 13688561 HQIADUDZGIRCIW-IBGZPJMESA-N 413.449 2.759 30 40 HFEB COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H](CC4)[C@@H]3C2=O)cc(Br)c1OC 16677493 WVPXDLOYWIDJSQ-WVRZTESPSA-N 419.275 2.997 30 40 HFEB COC(=O)[C@@H](NC(=O)c1ccc(-n2cccn2)c(C#Cc2cccnc2)c1)C(C)C 19445275 RCRLGAOFPRJKCQ-NRFANRHFSA-N 402.454 2.595 30 40 HFEB C#CCn1/c(=N/C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2cccc(OC)c21 100910217 IXKFEAGFGCYQJY-FCQUAONHSA-N 419.462 2.739 30 40 HFEB O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 101300443 WYHMBAYLASQSLP-JROKQLJMSA-N 420.487 2.506 30 40 HFEB N#Cc1nccnc1N1CCC(CNC(=O)c2ccccc2Br)CC1 206603370 ZWQXNMCMKJGNPS-UHFFFAOYSA-N 400.280 2.757 30 40 HFEB CN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)SC1=Nc1ccc(N(C)C)cc1 408965598 WFQWYSMZOZAMHD-AQEWOIMGSA-N 410.499 2.851 30 40 HFEB COc1ccc2ccccc2c1/C=N/Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] 7168178 UUKSTULXMTWPDF-RGVLZGJSSA-N 400.416 2.850 30 40 HFEB O=C(C[C@@H]1S/C(=N\C[C@@H]2CCCO2)NC1=O)Nc1ccc(OC(F)(F)F)cc1 8295053 SJPHBHUCKVGHQJ-STQMWFEESA-N 417.409 2.680 30 40 HFEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1 13555392 KILDNONXOQANBS-GLHDQHDCSA-N 416.524 2.887 30 40 HFEB Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccc(Cl)cc1 13691207 OLMCECQFHBQXEZ-SFHVURJKSA-N 416.909 2.830 30 40 HFEB C#CCNS(=O)(=O)c1ccc(C(=O)O[C@H](C)c2nnc(-c3ccccc3)o2)cc1 40024610 RMPZGSTWOJLMOK-CQSZACIVSA-N 411.439 2.566 30 40 HFEB COc1ccc(S(=O)(=O)/N=C(\O)[C@@H](C)Oc2ccccc2C#N)c([N+](=O)[O-])c1 45099657 WMZFJBBHMDFAEB-LLVKDONJSA-N 405.388 2.588 30 40 HFEB CC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](OS(C)(=O)=O)C[C@@]12C 605696399 JLHVUMPQEMYLHK-SVMKMBGISA-N 422.543 2.810 30 40 HFEB CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 11907247 ZLOBOLRMSPLYPO-PFGJVDIUSA-N 408.423 2.597 30 40 HFEB N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCC1CCN(Cc2ccco2)CC1 23127483 KVWAIVYYYQLUFD-UHFFFAOYSA-N 400.866 2.772 30 40 HFEB O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@H]1c1ccco1)c1ccc(Cl)cc1 27663817 VRGYMWJHORSISL-CJNGLKHVSA-N 421.858 2.698 30 40 HFEB O=C(C[C@H]1NC(N/N=C\c2ccccc2)=NC1=O)Nc1ccc(Cl)cc1Cl 61721858 UHBSQKPYZKWDKK-IZBZYRJBSA-N 404.257 2.800 30 40 HFEB CCCCCCCn1c(CN2C[C@@H](C)C[C@@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C 96019718 WVNGTJQXKCBFHV-CALCHBBNSA-N 403.571 2.882 30 40 HFEB CCOc1ccsc1C(=O)N1C[C@]2(F)CN(c3cccc(C#N)c3)C(=O)[C@]2(F)C1 306126972 FKQGPLFGUPDHQC-VQTJNVASSA-N 417.437 2.938 30 40 HFEB N#Cc1ccccc1OCC(=O)N1N=C(c2ccc(F)cc2)C[C@@]1(O)C(F)(F)F 408562679 AFABXUMZPKAWEI-GOSISDBHSA-N 407.323 2.964 30 40 HFEB Cc1ccc(CN2CC3(C2)OC(=O)N2CCN(Cc4ccccc4)C[C@@H]23)cc1C#N 1549162388 PQBQNGDQLRUGRU-JOCHJYFZSA-N 402.498 2.758 30 40 HFEB Cc1c(C(=O)N2CCOCC2)sc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1C#N 5007056 OHVNVMMNSGRHKA-UHFFFAOYSA-N 400.416 2.561 30 40 HFEB O=C(Cc1cccs1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 5240742 PKQDXLWKYOLEAN-IEAPLQLESA-N 406.554 2.588 30 40 HFEB O=C(Cc1cccs1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 9487500 AFZSKSQNBLSWNO-SKOAFDGASA-N 424.544 2.727 30 40 HFEB C=CCNc1nc(C(=O)OCC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)cs1 21398307 UTJREQLTZWDALY-LBPRGKRZSA-N 403.460 2.546 30 40 HFEB Cc1sc(NC(=O)CN2CCC(CN3C[C@H](C)O[C@H](C)C3)CC2)c(C#N)c1C 72312081 HBGWUNOSYVBXDY-GASCZTMLSA-N 404.580 2.996 30 40 HFEB C=CCSc1nnc(NC(=O)[C@@H](C)N(c2cccc(C)c2)S(C)(=O)=O)s1 225701615 PYJGLRHQHJMDCN-GFCCVEGCSA-N 412.562 2.918 30 40 HFEB Cn1c(O)c(C(=O)/C=C/c2cn(Cc3ccccc3)c3ccccc23)c(=O)n(C)c1=O 5377088 OPSWZWIQARBCIW-OUKQBFOZSA-N 415.449 2.689 30 40 HFEB CC(C)COC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2 12437111 FYWQMIHEDWMTGX-UHFFFAOYSA-N 419.547 2.932 30 40 HFEB C=CCn1c(SCC(=O)N(CC)CC(=O)NC(C)C)nnc1C1CCCCC1 32910817 XYFBIFNEMQRTPH-UHFFFAOYSA-N 407.584 2.977 30 40 HFEB CC(=O)N1CCCN(CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)CC1 40018029 YLFILRQKPLDVDK-UHFFFAOYSA-N 407.518 2.518 30 40 HFEB O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccco2)/C1=C(\O)c1cc2ccccc2o1 102930609 SAFDJNCCEGBNTR-YDJIHCHBSA-N 422.437 2.780 30 40 HFEB O=C(O)c1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)o1 409049528 WBXLRIRQXOJPIR-RBFUDEQKSA-N 421.365 2.694 30 40 HFEB O=C1OC2(C(=O)c3ccccc3C2=O)C(C(=O)c2ccc(Br)cc2)=C1O 858157 GBKDFDAHHDABQS-UHFFFAOYSA-N 413.179 2.819 30 40 HFEB N=C(N/N=C/c1ccccc1F)S[C@@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O 3188619 OWSGZPBDJXYISN-SBUZPKSBSA-N 415.406 2.657 30 40 HFEB COCC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccccc1F 6435525 UWHNVRKABOKTQZ-XZXQKEKISA-N 414.462 2.590 30 40 HFEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1)c1ccccc1 6670128 HNPWWOKSGNFWTM-HTSCIXTASA-N 400.525 2.640 30 40 HFEB C[C@H](NC(=O)c1ccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)c1ccccc1 6918099 INOLKJOONOEYCD-KKXDTOCCSA-N 415.540 2.667 30 40 HFEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc(Cl)c([N+](=O)[O-])c1 12752485 OWQKKDURZSHSJO-UHFFFAOYSA-N 422.850 2.971 30 40 HFEB N#C[C@H]1C(=O)Nc2nc(Nc3ccccc3)[nH]c(=O)c2[C@H]1c1ccc([N+](=O)[O-])cc1 19961375 MUGPPUAVXHYETM-CABCVRRESA-N 402.370 2.645 30 40 HFEB C=CCc1c(COC)nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]c1=O 22448715 YXPQDCWMQUAJKC-UHFFFAOYSA-N 408.424 2.990 30 40 HFEB CC1=C[C@@H](CNS(C)(=O)=O)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1 30881953 GCDAPAPRTQHAPD-ACRUOGEOSA-N 417.575 2.968 30 40 HFEB biogenic,in-vitro N#CC1(NC(=O)CN2CCN(C(=O)c3cc(Cl)ccc3F)CC2)CCCCCC1 40120025 AFYHQRCZZRECSI-UHFFFAOYSA-N 420.916 2.970 30 40 HFEB Cc1ccc(S(=O)(=O)/N=C(\O)c2cn(C)nc2-c2ccc([N+](=O)[O-])cc2)cc1 60043096 AJVZRVYYPVWVJT-UHFFFAOYSA-N 400.416 2.997 30 40 HFEB O=[N+]([O-])c1ccc(N/N=C\C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1 104263843 ZJFKDRQLHABQHQ-KNBRTIFXSA-N 418.282 2.815 30 40 HFEB C#CCOc1ccc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OCC 408563393 AIIBSRQUIBKIJO-POCHDABASA-N 421.453 2.619 30 40 HFEB CCCCCCCC(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)C3=C(C[C@@H]12)C[C@]1(C=CC(=O)O1)OC3 1772591219 MAMKXVGTGQZKBP-IUEYZOOKSA-N 416.470 2.963 30 40 HFEB C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1nnc(C)s1 4519795 MUYUGAKXWFPCRA-UHFFFAOYSA-N 416.532 2.954 30 40 HFEB C[C@H]1CCCN(CC(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)C1 6882138 RPYFCYSFJFRCIF-INIZCTEOSA-N 406.552 2.608 30 40 HFEB COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2)cc1 9061299 RKCDGOZJCLQIIW-OVGZCAFISA-N 420.487 2.750 30 40 HFEB Cc1c(NC(=S)N/N=C\c2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C 15357005 LRROGKBZZQSTGH-NDENLUEZSA-N 410.459 2.713 30 40 HFEB O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F 101305954 ZTNXOJMRWWNVBR-SFEXGQDGSA-N 404.488 2.670 30 40 HFEB C=C(CO)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@H]2C3=O)O1 3947513 ZJMLELXRQUXRIU-MAODMQOUSA-N 410.422 2.676 30 40 HFEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2)C1CCCCC1 9487941 KDXYRYJNXIPUTJ-FMBJTNBESA-N 422.528 2.597 30 40 HFEB COc1ccc([C@@H]2NC3=C(CCCC3)[C@]3(C#N)C(OC)(OC)N=C(N)[C@@]23C#N)cc1 13714803 PVFLXJZGNAAWOH-TYPHKJRUSA-N 407.474 2.505 30 40 HFEB CN1/C(=C\C(=O)COC(=O)c2ccc(-n3cnnn3)cc2)C(C)(C)c2ccccc21 17821358 FRDHIJQAIOWVIX-NDENLUEZSA-N 403.442 2.700 30 40 HFEB O=S(=O)(/N=C1/CCCN1)c1cccc(NC(=S)NCCc2ccccc2)c1 35105443 VRGKCDDTMQFROG-UHFFFAOYSA-N 402.545 2.686 30 40 HFEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H](c1nc(-c2ccncc2)no1)C(C)C 58356641 RPVYXXILSBTVJT-IBGZPJMESA-N 420.473 2.755 30 40 HFEB C#CCn1/c(=N/C(=O)c2ccc3ccccc3c2)sc2cc(S(N)(=O)=O)ccc21 100875734 GVFDGMUBRQBZPF-LNVKXUELSA-N 421.503 2.878 30 40 HFEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 102929460 KNZCJCTUDSDJRY-MRJHHRETSA-N 424.472 2.888 30 40 HFEB C=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)[C@H]3CCCO3)sc2c1 646707 SJMFUKVMVCBOBF-OAHLLOKOSA-N 407.517 2.777 30 40 HFEB CN(C)c1ccc(N2/C(=N/C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 5245938 DFSGCZVUNULZFM-MYLWSRITSA-N 421.588 2.934 30 40 HFEB CCOC(=O)c1cc(C#N)c(SCC(=O)c2cc3ccccc3oc2=O)[nH]c1=O 6648866 KGCHJUNLDQERCG-UHFFFAOYSA-N 410.407 2.505 30 40 HFEB CCOC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1 9926624 FLVPQFQVSORZSN-INIZCTEOSA-N 400.862 2.693 30 40 HFEB COc1cccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCCN(C)C)c1 13732066 ZLFHFLLLAFGTJP-IBGZPJMESA-N 412.490 2.565 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)c(O)c1 20309648 OBQRORFWHQFYDW-IBGZPJMESA-N 414.433 2.680 30 40 HFEB Cc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 101305629 DTCWTDKXTQPWJK-JDGZLABWSA-N 416.524 2.675 30 40 HFEB Cc1cccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 101312331 MQNWKRUNPRBYPA-ZYGCFWSJSA-N 400.525 2.839 30 40 HFEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(OC)c1OCc1ccccc1 408593654 MZHFJTCWMKPBSB-WOJGMQOQSA-N 422.437 2.980 30 40 HFEB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(OCC#N)c(OC)c2)C1=O 409212021 LJELAQWWFQNRQI-YUSFRKCESA-N 404.444 2.976 30 40 HFEB N#CCN1CCC[C@@H]1c1ccnc(Nc2nc(C(=O)NCc3ccco3)cs2)n1 585294365 QGTVXOMTAKYVON-MRXNPFEDSA-N 409.475 2.860 30 40 HFEB COCc1cc(C)nc(SCC(=O)NCCc2ccc(OC)c(OC)c2)c1C#N 408729830 JJYYKJIZRFXIPK-UHFFFAOYSA-N 415.515 2.876 30 40 HFEB O=C(O)COc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl 409407640 VBEJHHNLWHEUCO-FCIDVOKBSA-N 409.225 2.598 30 40 HFEB Cc1ccc(O[C@H](C)C(=O)NCC#CCNC(=O)[C@@H](C)Oc2ccc(C)cc2)cc1 680340115 VYWIHQCPWWBDRY-WOJBJXKFSA-N 408.498 2.774 30 40 HFEB COCCNC(=O)c1c(N)n(/N=C/c2ccccc2C)c2nc3ccccc3nc12 2258063 RUJYDZITKUWSLQ-DHRITJCHSA-N 402.458 2.734 30 40 HFEB C=CCn1c(C)nnc1S[C@H](C)C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1 6909817 BQDIQDSWFGNHNB-CYBMUJFWSA-N 423.564 2.579 30 40 HFEB CCN(CC(=O)Nc1ccc(Br)cc1)S(=O)(=O)c1ccc(C#N)cc1 9376254 DNXYIUMBFZJGLK-UHFFFAOYSA-N 422.304 2.970 30 40 HFEB CN1/C(=C\C(=O)COC(=O)CNC(=O)c2ccccc2F)C(C)(C)c2ccccc21 17889007 ZZEGYPBGEMJUBJ-NDENLUEZSA-N 410.445 2.979 30 40 HFEB aggregator CCN(Cc1ccc(Cl)s1)C(=O)CN(C)S(=O)(=O)c1ccccc1C#N 29599055 OFSLKRSMTCUYJS-UHFFFAOYSA-N 411.936 2.942 30 40 HFEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)cc1 33936380 MQDQNROVPAEDHA-LWLIDHTLSA-N 413.470 2.871 30 40 HFEB CC(C)OC(=O)COc1ccc(Cl)cc1C=Nn1c(O)nc2ccccc2c1=O 409362160 SLUGKTKMZPQADI-UHFFFAOYSA-N 415.833 2.968 30 40 HFEB C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(COC(C)=O)C[C@H](OC(=O)[C@@H](C)CC)[C@H]12 1549184082 AUUUQHHPTBRWNW-LGWHJFRWSA-N 406.475 2.634 30 40 HFEB CCCCCCCC(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)C3=C(C[C@H]12)C[C@@]1(C=CC(=O)O1)OC3 1772591217 MAMKXVGTGQZKBP-AUUXCDECSA-N 416.470 2.963 30 40 HFEB COc1ccccc1NC(=O)[C@H]1CC(=O)N/C(=N\N=C(/C)c2ccc(O)cc2)S1 4615239 LTAPXRKWPABSDC-UXHMZNKVSA-N 412.471 2.741 30 40 HFEB CCN1CCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccccc2)CC1 5071770 ZCNXYXWXTDZKFZ-FQEVSTJZSA-N 421.526 2.810 30 40 HFEB O=C(Cc1cccs1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 5203322 BVAZUHWKDLZTOD-LTDXQCTPSA-N 410.517 2.731 30 40 HFEB CC(C)c1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 5321724 BBGUOQWKORCLHO-JAKAXUQESA-N 408.545 2.590 30 40 HFEB Cc1c(C#N)c(NC(=O)Cn2nnc(-c3ccsc3)n2)n(C[C@H]2CCCO2)c1C 9607790 SZJCFZNXNPMRSG-OAHLLOKOSA-N 411.491 2.509 30 40 HFEB C=CCc1cc(CN2CCc3nc(-c4ccncc4)[nH]c(=O)c3C2)cc(OC)c1O 19549387 RCMXQNUQMLHDOY-UHFFFAOYSA-N 404.470 2.833 30 40 HFEB C/C(=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(C)cc1)c1ccccc1 26675907 PMYNRLFLXHDAKR-MYYYXRDXSA-N 402.458 2.616 30 40 HFEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)cc1 33936378 MQDQNROVPAEDHA-LLSQANQASA-N 413.470 2.871 30 40 HFEB C=CCNC(=S)Nc1nc(N2CCCC2)cc(N2CCN(c3ccccc3)CC2)n1 225923960 CIYHJNVMJLTGSV-UHFFFAOYSA-N 423.590 2.876 30 40 HFEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1N=Cc1cc2c(cc1Br)OCO2 408917780 BAAAPKQUDHVSEK-NRULLWLTSA-N 415.243 2.565 30 40 HFEB CCCCN/C(O)=N/S(=O)(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1 2889847 RGVNBDYTTOZBSA-UHFFFAOYSA-N 420.447 2.840 30 40 HFEB N#Cc1cccc(NC(=O)CN2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)c1 7251816 GKFBQNXIOFLOEX-OAQYLSRUSA-N 404.470 2.777 30 40 HFEB COCC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc(F)cc1 7612090 BOCKFRFZTHNSQZ-XZXQKEKISA-N 414.462 2.590 30 40 HFEB C=CCN1/C(=N/C(=O)c2ccc(Cl)cc2Cl)S[C@H]2CS(=O)(=O)C[C@@H]21 13623757 UGMNCQKSAMEWJN-WWTZIWLLSA-N 405.328 2.890 30 40 HFEB CCOc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(N4CCOCC4)[nH]c(=O)c32)cc1 20673838 IOCBYFSDGHHZCI-SFHVURJKSA-N 422.485 2.570 30 40 HFEB Cc1c(C#N)c(NC(=O)Cn2nnc(-c3cccs3)n2)n(C[C@@H]2CCCO2)c1C 32797244 ZGBQNACZZCZBHO-AWEZNQCLSA-N 411.491 2.509 30 40 HFEB Cc1cccc(NC(=O)CN2CCN(C(=O)[C@@H](C)Oc3ccc(C#N)cc3)CC2)c1C 36384831 QNHKMNYNEIBEEK-LJQANCHMSA-N 420.513 2.725 30 40 HFEB O=C(Cc1cccs1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 102621514 PKQDXLWKYOLEAN-SMXHQDLGSA-N 406.554 2.588 30 40 HFEB CC1(C)CC(=O)C2=C(C1)O[C@]1(C)[C@H]([N+](=O)[O-])CS(=O)(=O)[C@H]1[C@@H]2c1ccccc1 254308925 SOSIPSNVMAZTPY-ZTRFORPCSA-N 405.472 2.645 30 40 HFEB O=C(COc1ccc(/C=N\Nc2ccc(C(F)(F)F)cn2)cc1)N1CCOCC1 409252767 SVNVQAKBWIRLJP-MYKKPKGFSA-N 408.380 2.784 30 40 HFEB CCc1ccc(N2C(=O)[C@H](/C=N/Cc3ccc(C(=O)O)cc3)C(=O)NC2=S)cc1 4739278 QDMFNNWKGQDLHL-ORWNMUSCSA-N 409.467 2.582 30 40 HFEB C=CCOc1ccc(Oc2nc(Nc3ccc(C)cc3)nc(N3CCOCC3)n2)nn1 6745547 BWNBEXJKVCIUBM-UHFFFAOYSA-N 421.461 2.907 30 40 HFEB Cc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 6813224 LQSHUGIZXDZFRO-NHFXJNLRSA-N 410.470 2.732 30 40 HFEB C/C(CC(C)C)=N\Nc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1 12558988 QHQRXMPPVRMTHG-LFVJCYFKSA-N 410.522 2.900 30 40 HFEB C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1ccc(C(F)(F)F)cc1 15230819 XGNJQVIZZDHDNP-CYBMUJFWSA-N 407.348 2.643 30 40 HFEB COc1cc(/C=N/N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc(OC)c1OC 18090448 ZIJMTOQQDIDDGM-AUEPDCJTSA-N 424.482 2.868 30 40 HFEB COc1ccc(N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 32507690 IXXRMHJQYBFBOQ-SCEFNNRXSA-N 416.952 2.996 30 40 HFEB CS(=O)(=O)/N=C1\NC2=N[C@@H](c3ccccc3)C[C@@H](c3ccccc3Cl)N2N1 95482908 DFSRGXMMWRQIPP-CVEARBPZSA-N 403.895 2.608 30 40 HFEB COC1=C(C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4[C@H](C)C[C@H](OC(C)=O)C(=O)[C@]4(C)[C@@H](C1=O)[C@@]32C 96023768 XWNXCBLGFWPHOO-DPQKTLCVSA-N 418.486 2.611 30 40 HFEB biogenic CCN(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1cc(F)ccc1OC 226076543 YHEWULVVWNCXPT-UHFFFAOYSA-N 405.451 2.550 30 40 HFEB Cc1nc(C(C)(C)C)nc(N2CCN(c3nc4c(cc3C#N)COCC4)CC2)c1F 2086964085 QBGBAFWSMSQHLJ-UHFFFAOYSA-N 410.497 2.888 30 40 HFEB CCc1ccc(NC(=O)c2ccc(/N=C3\N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)cc1 2959096 BSIAMXWGLYUNAP-QZTJIDSGSA-N 415.540 2.991 30 40 HFEB COc1ccc(Cl)cc1N1/C(=N/C(=O)C(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 5246434 NRDMTUIVLKIOAZ-RPHIFESESA-N 402.925 2.606 30 40 HFEB CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOC)cc1OC 9270844 BGLVOGYZOLNBJJ-GOSISDBHSA-N 401.415 2.912 30 40 HFEB C=CCc1ccc(OC[C@@H](O)Cn2nnc(-c3ccc(OCC)cc3)n2)c(OC)c1 13020380 UWCPKILSROMPMR-SFHVURJKSA-N 410.474 2.916 30 40 HFEB CN1CCc2c(C#N)c(SCC(=O)c3ccccc3)nc(N3CCOCC3)c2C1 20648809 YTYLMRJBTBVXAW-UHFFFAOYSA-N 408.527 2.753 30 40 HFEB Cc1nnc(N/N=C/c2cccc([N+](=O)[O-])c2)nc1N/N=C/c1cccc([N+](=O)[O-])c1 27994453 RXCSCBIGJOQFIY-ROUMAOROSA-N 421.377 2.888 30 40 HFEB C=CCNS(=O)(=O)c1cccc(C(=O)NCc2ccc(CN(CC)CC)cc2)c1 30547205 PUKGWYGXFJUZEV-UHFFFAOYSA-N 415.559 2.923 30 40 HFEB CCOc1ccccc1/C=C1/NC(=O)N(/C=C2\C(=O)Oc3ccccc3C2=O)C1=O 31852432 HXCFWRDKNVJZBL-QKMJZAKKSA-N 404.378 2.664 30 40 HFEB O=C(COc1ccc2c(c1)CCC2)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 35361674 JCTIFWJKRDQRNT-UHFFFAOYSA-N 413.499 2.663 30 40 HFEB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C/C(O)=N/c1ccccc1C#N 82055771 UFAFBALYZNFCJZ-UHFFFAOYSA-N 407.474 2.553 30 40 HFEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCC#N)c(OC)c2)C1=O 409083131 UOEJOUVZMCTZHD-PTNGSMBKSA-N 416.455 2.555 30 40 HFEB COc1cc(/C=N\N2C(=O)CSC2=S)ccc1Oc1ccc([N+](=O)[O-])cn1 409328593 YGUZDZOTBPZGIG-WSVATBPTSA-N 404.429 2.985 30 40 HFEB N#Cc1c(NC(=O)CN2C(=O)[C@H]3CC=C(Cl)C[C@H]3C2=O)sc2c1CCCC2 849625 QJLZDQRKGZIUQW-QWHCGFSZSA-N 403.891 2.955 30 40 HFEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1OCC(N)=O 6684035 UJPRMVIUVQHRBD-GZIVZEMBSA-N 412.324 2.932 30 40 HFEB C[C@@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2CCN(C)CC2)[C@H](C)C1 59490000 KVOZOKHNJRRHAW-HUUCEWRRSA-N 423.539 2.897 30 40 HFEB Cc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 101305619 DTCWTDKXTQPWJK-ZYGCFWSJSA-N 416.524 2.675 30 40 HFEB COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 101310966 ULINVURBAZNVTN-MJJLBULHSA-N 416.524 2.539 30 40 HFEB COCCCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@@H]1c1ccc(O)c(OC)c1 102701359 IYYZFISFJRABOH-HVESIFNPSA-N 403.456 2.921 30 40 HFEB CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 118917824 ZWEFPCOQVDIOJD-PMZNRXFLSA-N 418.530 2.598 30 40 HFEB Cc1cc(S(=O)(=O)N(C)C)ccc1OCC(=O)Nc1ccc(C2(C#N)CC2)cc1 222815281 XFVASIMUVZTHBW-UHFFFAOYSA-N 413.499 2.818 30 40 HFEB O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1)c1c(nc(N3CCOCC3)[nH]c1=O)N2 20673825 YMMJBHYNKJWALR-MRXNPFEDSA-N 412.877 2.824 30 40 HFEB CC(=O)c1cc(CCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)oc1C 35362666 XFEJUKQSUICDBI-UHFFFAOYSA-N 417.487 2.833 30 40 HFEB Cc1ccsc1C(=O)N1CCOC[C@]2(CC[C@H](CNc3ccc(C#N)cn3)O2)C1 306135243 OLLJKYGZDOJDMF-UTKZUKDTSA-N 412.515 2.826 30 40 HFEB C=CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)cc2)C(=O)NC1=S 4649333 VCAQTPKZYOKPSY-UNOMPAQXSA-N 403.463 2.950 30 40 HFEB N#Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(-c4ccccc4)no3)CC2)cc1 12784967 CNINOVDMXBQOEA-UHFFFAOYSA-N 408.483 2.720 30 40 HFEB COc1ccc(Cn2nnnc2S[C@H](C)C(=O)Nc2sccc2C#N)cc1 16369530 GFKINUSICIMJIU-LLVKDONJSA-N 400.489 2.782 30 40 HFEB CCOC(=O)Oc1ccc2c3c1O[C@H]1C(=O)C=C[C@@H]4[C@H](C2)N(C(=O)OCC)CC[C@]341 96316329 OIMGGBNBEIKFKD-XOMMZODVSA-N 413.426 2.763 30 40 HFEB biogenic,in-vitro Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1F 102736298 VSMRXXBKKHXKHS-LFVOPCPISA-N 423.448 2.874 30 40 HFEB COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc(F)cc4)c(=O)n32)cc1 408730637 SPISTIUTRGQONM-SRKIZSPNSA-N 422.481 2.972 30 40 HFEB C[C@H](OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(C#N)cc1 6933661 JMWNOCGJFYFPBZ-YLUBKRJZSA-N 409.486 2.761 30 40 HFEB CN(CCC#N)S(=O)(=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 12948507 RBYCEOURQZKNBP-UHFFFAOYSA-N 409.515 2.778 30 40 HFEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)cc1 20231671 CXXCNHPCJLHSFM-FQEVSTJZSA-N 407.470 2.786 30 40 HFEB CCCCCCC[C@@]1(C)NC(=O)N(NC(=O)c2cc(C)nc3c2c(C)nn3C)C1=O 102736860 LTIUJNSLLLQGFM-OAQYLSRUSA-N 414.510 2.901 30 40 HFEB O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1 226862794 JNTYXLDSWWOQEO-UHFFFAOYSA-N 416.342 2.804 30 40 HFEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@@H]1c1ccccc1 1804120 OXPMHEUQTPBPAK-BLMOFCDVSA-N 406.463 2.557 30 40 HFEB C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccccc3OC)cc2C1=O 3508678 VVRXTUWYFDCPAS-ZDUSSCGKSA-N 408.410 2.661 30 40 HFEB C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CCN(c4ccccn4)CC3)C(=O)O[C@@H]1C2 4027394 RZVAWRGRSLEWCO-RHEDTODXSA-N 411.546 2.731 30 40 HFEB C=C(C)Cn1c(SCC(=O)OCC)nc2nc3c(cc2c1=O)COC(C)(C)C3 5716958 FMNZJFVKZIABNZ-UHFFFAOYSA-N 403.504 2.874 30 40 HFEB C[C@H]1Cc2cc(C(=O)OCCOc3ccc(C#N)cc3)ccc2N1S(C)(=O)=O 10839116 ZSCONDWWPJGMLG-AWEZNQCLSA-N 400.456 2.505 30 40 HFEB Cc1cc(C)n(CC(=O)Nc2cccc(I)c2)c(=O)c1C#N 32814282 VNLLWWYRGKKYLH-UHFFFAOYSA-N 407.211 2.580 30 40 HFEB COc1ccc(OC)c([C@@H]2CCCN2C(=O)Cc2c(C)nc3c(C#N)cnn3c2O)c1 32932553 NOBUGJKRMQAUIG-SFHVURJKSA-N 421.457 2.538 30 40 HFEB O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F 95915208 IIMHMXXKBCBRDS-ZWTLYLSISA-N 422.478 2.809 30 40 HFEB C=CCOc1cccc(NC(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)c1 219439066 LKNWTKNPQQBOBW-UHFFFAOYSA-N 400.456 2.815 30 40 HFEB O=S(=O)(N[C@@H](Cc1ccccc1)/C(O)=N/C[C@@H]1CCCO1)c1ccc(F)cc1 2938223 FADLZIDFHOKIHR-HKUYNNGSSA-N 406.479 2.851 30 40 HFEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 5576791 WHLDLSSCVXFUHW-LFVOPCPISA-N 409.442 2.968 30 40 HFEB C[C@H]1CCCCN1CC(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1 13039176 QVVCNUUMAYHYTF-INIZCTEOSA-N 406.552 2.750 30 40 HFEB COCc1c(C#N)c(NCc2cc(OC)c(OC)c(OC)c2)nc(C)c1[N+](=O)[O-] 20790671 UFAPJKMCCIXKKB-UHFFFAOYSA-N 402.407 2.954 30 40 HFEB C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC=O)C(=O)O 22054011 OXMUBZJVZDQGKL-CXSFZGCWSA-N 406.450 2.600 30 40 HFEB biogenic,in-vitro COc1ccccc1-c1n[nH]c(/N=C(\O)Cn2nc(-c3ccccc3)ccc2=O)n1 52779252 GOOZSASZSDDRTM-UHFFFAOYSA-N 402.414 2.992 30 40 HFEB COCCn1c(SCC(=O)Nc2ccc(C#N)cc2)nc2ccsc2c1=O 57425894 JWTLKGTXVODQAD-UHFFFAOYSA-N 400.485 2.707 30 40 HFEB CCOC(=O)C(=O)/C(=C/NC(=S)Nc1ccc(Cl)c(Cl)c1)C(=O)OCC 102957256 IPVQNFYBEBASBU-NTMALXAHSA-N 419.286 2.859 30 40 HFEB C[C@H](OC(=O)CCC(=O)N1CCC(c2ccccc2)=N1)C(=O)Nc1ccc(C#N)cc1 5435240 RIZAIBQCLWILEX-INIZCTEOSA-N 418.453 2.845 30 40 HFEB C=C(Cl)CSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1N 11311711 XQNQUVNZMMKWEF-UHFFFAOYSA-N 401.945 2.534 30 40 HFEB C=CCn1c(SCC(=O)Nc2c(C)nn(C)c2C)nnc1[C@@H](O)c1ccccc1 19626962 OZZLWIGYKHYAGI-SFHVURJKSA-N 412.519 2.627 30 40 HFEB C=CCn1c(S[C@@H](C)C(=O)NC[C@H]2CCCO2)nnc1-c1ccccc1OC 21456237 FZKPTYLERYVBRN-LSDHHAIUSA-N 402.520 2.916 30 40 HFEB Cc1c(C(=O)N2CCCC2)nnn1-c1cccc2c1CCN(c1ccc(C#N)cn1)C2 71889502 BJKBDCUVTNJRSM-UHFFFAOYSA-N 413.485 2.641 30 40 HFEB CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)[C@@H](C)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 118930575 IKJVLEFNIBROAJ-PMZNRXFLSA-N 418.530 2.598 30 40 HFEB C/C(=N\N=C1/NC(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S1)c1ccc(O)cc1 4827086 TXBNVTUBBGGPDM-BRUSPLQXSA-N 400.435 2.872 30 40 HFEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OC 104118434 MSLUNDCOWFODSO-IQVBRWSCSA-N 419.275 2.997 30 40 HFEB C=CCSc1nnc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C)s1 225685178 RYJVULPSNVKXDP-UHFFFAOYSA-N 400.532 2.530 30 40 HFEB CCN(CC)C(=O)c1sc(NC(=O)c2c([N+](=O)[O-])c(C)nn2C)c(C#N)c1C 2782382 HLEYXJYEUDVEHP-UHFFFAOYSA-N 404.452 2.613 30 40 HFEB C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cc(C)ccc3C)cc2)C1 4559335 WKSDFTCKNNDBSR-SFHVURJKSA-N 421.497 2.976 30 40 HFEB CC(C)[C@](C)(C#N)NC(=O)[C@H](C)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 12812291 PDWHNHFUFHBKHY-HJPURHCSSA-N 413.518 2.795 30 40 HFEB N#Cc1ccc(NC(=O)CSc2nnc(N3CCCC3)n2C[C@H]2CCCO2)cc1 12989107 DUGGYAHDKUZBKD-QGZVFWFLSA-N 412.519 2.660 30 40 HFEB C=CCOc1ccc(/C=C2/SC(=O)N(CN3CCN(C)CC3)C2=O)cc1OC 20265972 QNFGGBVXHKNESL-QGOAFFKASA-N 403.504 2.501 30 40 HFEB C=CCn1c(COc2ccc(F)cc2)nnc1S[C@@H](C)C(=O)NC[C@@H]1CCCO1 32943400 FJQUSHXMQHHOTD-YOEHRIQHSA-N 420.510 2.958 30 40 HFEB Cc1nc(-c2cccc(Cl)c2)n(CC(=O)Nc2cccc(C#N)c2)c(=O)c1CCO 67301750 UXQOSNZQZOUOGT-UHFFFAOYSA-N 422.872 2.917 30 40 HFEB Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccc(F)c1 102864880 MUZQAYJZBUOQBQ-QOJBNDRUSA-N 422.460 2.765 30 40 HFEB CC(=O)Nc1ccc(/C(C)=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1 4853456 IEFNCLBVOBWUIX-CVKSISIWSA-N 408.510 2.867 30 40 HFEB CC1(C)CC(=O)C2=C(C1)O[C@@]1(C)[C@H]([N+](=O)[O-])CS(=O)(=O)[C@@H]1[C@H]2c1ccccc1 5302867 SOSIPSNVMAZTPY-HNAWSFBYSA-N 405.472 2.645 30 40 HFEB N#CCCNS(=O)(=O)c1ccc(C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1 7990268 MKGPXIFRMQQMRH-UHFFFAOYSA-N 401.532 2.825 30 40 HFEB Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)cc1 20233690 LSTIIJOVIUSZSK-OAQYLSRUSA-N 422.481 2.906 30 40 HFEB COC(=O)CSc1nc2n(n1)[C@H](c1ccc(OC)cc1)C1=C(C[C@H](C)CC1=O)N2 22608604 YQDZRLSEFYSWOW-BBATYDOGSA-N 414.487 2.820 30 40 HFEB CC(C)[C@@](C)(C#N)NC(=O)CN1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1 27772853 CVTSSGQPYWVNCY-LJQANCHMSA-N 412.456 2.757 30 40 HFEB N#Cc1c(NC(=O)CCN2CCN(c3ncccn3)CC2)sc2c1CCCCC2 58171230 BJUULRISLPSGRI-UHFFFAOYSA-N 410.547 2.829 30 40 HFEB CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1 101315545 JAGRPNCDBHGLMY-JROKQLJMSA-N 412.552 2.901 30 40 HFEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])cc1Br 408590623 QABGWADFHCAEMN-AESFGFFXSA-N 416.231 2.744 30 40 HFEB CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F 5243574 YILWHVGTMXIZBP-FHVLEXDMSA-N 406.451 2.963 30 40 HFEB CCC(CC)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1cccc(OC)c1 5307568 DFMPCQGGWDACQK-CMQBPOAVSA-N 410.561 2.728 30 40 HFEB CNC(=O)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccc(F)cc2)S1 17747239 CFQHWPNPVPDKNP-HLGQQVFSSA-N 415.446 2.822 30 40 HFEB C[C@@H]1C(=O)N(CN2CCCN(Cc3ccc(C#N)cc3)CC2)C(=O)N1c1ccccc1 22913794 ZAVIFMGTLPGSHI-LJQANCHMSA-N 417.513 2.881 30 40 HFEB C[C@@H](CC#N)NC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 58143172 NYSMHBOIELMBEI-LBPRGKRZSA-N 403.426 2.524 30 40 HFEB CC(C)(C)C(=O)/C=C1/SCC(=O)N1CC(=O)Nc1ccc2c(c1)OCCCO2 58419905 YTQABDHSPMPKSC-VXLYETTFSA-N 404.488 2.818 30 40 HFEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(O)c1 103993134 CUSJNBOADVLYLT-SPKPZRPVSA-N 409.438 2.784 30 40 HFEB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCCC)C2=O)cc1OCC 409209681 HSYIZEPVRIBLBQ-ATVHPVEESA-N 402.472 2.660 30 40 HFEB CCn1c2c(c(=O)[nH]c1=O)[C@H](c1cccc(OC)c1)C1=C(N2)c2ccccc2C1=O 3646456 BJAQSLMRDQONAN-MRXNPFEDSA-N 401.422 2.730 30 40 HFEB CC[C@@H](C)N(C(=O)CSc1nc(C)c(C)c(C)c1C#N)[C@@H]1CCS(=O)(=O)C1 5089323 JPMNSYMYLYNRKP-MLGOLLRUSA-N 409.577 2.785 30 40 HFEB N#Cc1ccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 5571971 JHQRSLIKGZCNRI-UHFFFAOYSA-N 402.447 2.841 30 40 HFEB Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCNCCO)cc1 25179898 OIVYYRFRTWNEKT-LJQANCHMSA-N 414.889 2.809 30 40 HFEB C[C@@H](O/N=C(/N)c1ccc(NC(C)(C)C)cn1)C(=O)Nc1ccc2c(c1)OCCO2 96003777 AUYCRVBKKXYRLY-CYBMUJFWSA-N 413.478 2.727 30 40 HFEB CCOC(=O)c1c(NC(=O)C[C@@H]2S/C(=N/C)N(C)C2=O)sc2c1CC[C@@H](C)C2 100889341 KQIXCFROECSWIJ-IQZPRWNWSA-N 423.560 2.938 30 40 HFEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F 101306158 XNIRJZDDCYCENJ-XWGOGYMWSA-N 422.478 2.809 30 40 HFEB C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@@H]1c1ccc(OCC)cc1 102002766 ZVCQMZVSCUJDOL-UGTOYMOASA-N 416.470 2.584 30 40 HFEB Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccc(Cl)cc1 102737905 NUAVIFICFMZOMC-HVESIFNPSA-N 402.882 2.663 30 40 HFEB O=C(COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1)NC[C@H]1CCCO1 409185628 NOCLFOKLIGRTBG-QNDYCBLQSA-N 412.515 2.681 30 40 HFEB C=CCN1C(=O)S/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)C1=O 4688253 VQLBJFPXMDLQOS-LDADJPATSA-N 411.483 2.722 30 40 HFEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1)C1CC1 5267337 VLAPYUISKPAMPQ-FHVLEXDMSA-N 404.435 2.717 30 40 HFEB CC1(C)CC(=O)C2=C(C1)Nc1nnnn1[C@@H]2c1ccc(N2CCCC2)c([N+](=O)[O-])c1 6569639 JTVDGZWEFONOFK-GOSISDBHSA-N 409.450 2.840 30 40 HFEB CCOc1cc(/C=N/Nc2nc(C)cc(C)n2)cc(Br)c1OCC(N)=O 8943295 PGOMKRZPBVYXBT-DNTJNYDQSA-N 422.283 2.565 30 40 HFEB COc1ccccc1N1/C(=N/C(=O)Cc2cccs2)S[C@@H]2CS(=O)(=O)C[C@H]21 9510489 WJRUEKJVQCQIQW-FWSWYPJWSA-N 422.553 2.601 30 40 HFEB CN1/C(=C\C(=O)COC(=O)c2ccc(OCC(N)=O)cc2)C(C)(C)c2ccccc21 102882673 WLSLCYBVFOUYJR-NDENLUEZSA-N 408.454 2.588 30 40 HFEB C[C@]12C[C@@H](O)[C@H]3[C@@H](C[C@@H]4C(=O)[C@@H]5C(=O)CC[C@@]3(C)[C@]45C#N)[C@@H]1CC[C@@]21CCC(=O)O1 119257769 NZCAVZYUHDBHGW-AONUAMTQSA-N 411.498 2.573 30 40 HFEB CC1(C)CC(=O)C2=C(C1)O[C@@]1(C)[C@H]([N+](=O)[O-])CS(=O)(=O)[C@H]1[C@@H]2c1ccccc1 5302906 SOSIPSNVMAZTPY-HBXLWWENSA-N 405.472 2.645 30 40 HFEB N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl 6659693 SIAWFUYXQJVGAG-RRPDAFEBSA-N 404.300 2.508 30 40 HFEB CCN(C[C@@H](C)C#N)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 47533887 PLSWDNFAEBBMIF-INIZCTEOSA-N 403.548 2.584 30 40 HFEB COc1ccccc1CN1/C(=N\C(=O)C2CCCCC2)S[C@H]2CS(=O)(=O)C[C@H]21 102692013 CZLDWRRISMTDSF-AUSANRGPSA-N 422.572 2.873 30 40 HFEB COc1cccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)c1OC 102719776 ZZAMFDILBGQDCU-NHFXJNLRSA-N 424.497 2.996 30 40 HFEB C=CCN1C(=O)/C(=C/c2ccccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)NC1=S 408901252 CPFSLSZPHPSIOX-SFQUDFHCSA-N 423.450 2.987 30 40 HFEB COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccc(OC)cc2OC)N2NN=NC2=N1 2486349 IPABAUCLLZBIGD-GOSISDBHSA-N 421.413 2.612 30 40 HFEB O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 5491198 MKULLDJFCYFAPY-MRXNPFEDSA-N 402.790 2.819 30 40 HFEB CCOc1ccc(S(=O)(=O)N/N=C(\C)c2cc(OC)c(OC)c(OC)c2)cc1 5866176 VIYGHONAEOAWMP-DEDYPNTBSA-N 408.476 2.814 30 40 HFEB CC(C)c1ccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 8997116 BWXIQQXZEJGNRO-SBOQUQFBSA-N 424.544 2.666 30 40 HFEB C[C@@H](C(=O)Nc1cccc(Nc2ncnc3c2cnn3CCC#N)c1)n1cccn1 609326217 QPVZJLXCZRHDOJ-AWEZNQCLSA-N 401.434 2.880 30 40 HFEB C=CCN(C)C(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CSc2ccccc2)nn1 8299275 ARTRVYKUANKKGE-DSKINZAPSA-N 411.575 2.925 30 40 HFEB biogenic,in-vitro N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4sccc4C3)CC2)cc1 10924072 MZNDZURXIFFOPR-UHFFFAOYSA-N 415.540 2.605 30 40 HFEB O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/c2c[nH]nc2-c2ccc(Cl)cc2)cc1 17083271 BEDJYCBXVLKHKC-VXLYETTFSA-N 405.823 2.951 30 40 HFEB COc1ccc(OC)c([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)c1 20263316 KAYIWPDLCSWZBX-IBGZPJMESA-N 414.458 2.827 30 40 HFEB CCN1CCN(CC(=O)Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)CC1 22469131 KXYGKFLOSGUIOX-UHFFFAOYSA-N 423.586 2.754 30 40 HFEB N#Cc1c(NC(=O)CN2CCN(Cc3ccc4c(c3)CCO4)CC2)sc2c1CCC2 22789266 OBBNHUUBAZOAJJ-UHFFFAOYSA-N 422.554 2.800 30 40 HFEB O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1)c1ccccc1 101315284 RBVLGJOSDNYXEH-LNQCCUSDSA-N 418.515 2.779 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)cc1C 102501409 HKTFFQFKCPTQOO-YDJIHCHBSA-N 409.486 2.772 30 40 HFEB C=CCN(c1ccc(C(=O)N(C)Cc2ccc(OC)c(OC)c2)cc1)S(C)(=O)=O 216350846 RRSIOWGJPWQOPM-UHFFFAOYSA-N 418.515 2.928 30 40 HFEB Cc1c(NC(=S)N/N=C/c2ccccc2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C 706823 XKFKTYPCQPCOMF-UDWIEESQSA-N 410.459 2.713 30 40 HFEB COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@@H](c2cccc(OC)c2)N2NN=NC2=N1 3634072 QQKKNHHUFWEAGP-GOSISDBHSA-N 405.414 2.912 30 40 HFEB C=CCNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccccc1 12105529 LGCDZYRTEJCAMI-UHFFFAOYSA-N 407.499 2.962 30 40 HFEB N#CCCNS(=O)(=O)c1ccc(C(=O)OCCCOc2ccc(F)cc2)cc1 23292851 KLANIOYMJKMPRO-UHFFFAOYSA-N 406.435 2.644 30 40 HFEB COc1cccc(N2C[C@H](C(=O)N(CCN(C)C)Cc3ccc(C#N)cc3)CC2=O)c1 32931303 QAIUTXYCPHFGBZ-HXUWFJFHSA-N 420.513 2.510 30 40 HFEB CC(=O)OCC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]12C 118936590 RWXXVDGCRIMAQJ-YVVNACRRSA-N 402.487 2.657 30 40 HFEB CN(CCC#N)C(=O)c1csc(Nc2cccc([C@@H]3CCCN(CC#N)C3)n2)n1 585294339 PZTXYBBBDSERCP-OAHLLOKOSA-N 409.519 2.970 30 40 HFEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccccc3C#N)nnc12 3266645 CURLIBUSLZSSIZ-UHFFFAOYSA-N 416.466 2.833 30 40 HFEB Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(F)cc1 13720519 ULSKLGXIIKUOSA-IBGZPJMESA-N 414.481 2.706 30 40 HFEB CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(OC)cc1 32508370 XYVXMYKLFAPXFR-UOOAFGRTSA-N 410.561 2.728 30 40 HFEB C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OCCOC)c(C)c1 32831064 BIRFUVKPIRRBSN-UHFFFAOYSA-N 404.488 2.737 30 40 HFEB Cc1nc(-c2cccc(NC(=O)CCc3c(C)nc4c(C#N)cnn4c3C)c2)n[nH]1 40152542 AVRNDDNDDRFFSS-UHFFFAOYSA-N 400.446 2.883 30 40 HFEB COC(=O)[C@@H]1/C(=N/Nc2ccccc2)C[C@](C)(O)[C@H](C(=O)OC)[C@@H]1c1ccccc1 106258976 FNQSYUISCOHNER-FYJONJCLSA-N 410.470 2.971 30 40 HFEB CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)[C@@H](C)C[C@]4(C)[C@H]3C(=O)C[C@@]21C 118929795 XCOPDCRBAKMLDQ-CEDBDYPOSA-N 416.514 2.807 30 40 HFEB CC(=O)OCC(=O)[C@@]12O[C@H]1C[C@H]1[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]12C 118936588 RWXXVDGCRIMAQJ-ASOGOXLESA-N 402.487 2.657 30 40 HFEB CCOc1cc(/C=N/n2c(S)nnc2CC)cc(I)c1O 408875040 HZDZXIZNMZHUFK-VIZOYTHASA-N 418.260 2.720 30 40 HFEB COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OC(=O)c1cccnc1 3526631 OAAQMRRCFIFRKS-LPYMAVHISA-N 411.439 2.622 30 40 HFEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1cccnc1 5799458 QWNGOHGYZFXKCL-YDJIHCHBSA-N 409.486 2.854 30 40 HFEB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccccn5)CC4)[C@H]3[C@H]3O[C@@]132 100743673 YANBBNCTKQYYBJ-LZEQCKTJSA-N 411.546 2.729 30 40 HFEB biogenic COc1cccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 101313331 MDXCEKDSRFCURL-JDGZLABWSA-N 416.524 2.539 30 40 HFEB N#Cc1ccccc1N=C[C@@H]1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O 408531400 GVJWECMSJWNZII-CQSZACIVSA-N 411.215 2.922 30 40 HFEB O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@@H]1/C=N/c1cccc(O)c1 408741027 JILNXNGDGDGVPK-MRGVZLDZSA-N 418.272 2.921 30 40 HFEB Cc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)n1NC(=O)c1ccccc1 409403993 BHQAJIPFDADUBE-QGZVKYPTSA-N 402.454 2.630 30 40 HFEB COc1ccccc1/N=C1\S[C@H](CC(=O)Nc2cccc(C(=O)O)c2)C(=O)N1C 4680971 QTKSKQMTMKDCJR-BLRPHQBRSA-N 413.455 2.984 30 40 HFEB C#CCOc1ccc(/C=C2/C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1OC 4739648 NDCRYOMZQZCENK-KAMYIIQDSA-N 410.426 2.678 30 40 HFEB O=C(Cc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 5206405 SMJKNEGAJIZQIQ-HFJCDAHVSA-N 400.525 2.526 30 40 HFEB Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)c(C)n1 13733714 HESYECZFIDKYIL-IBGZPJMESA-N 412.465 2.763 30 40 HFEB O=C(/C=C/c1ccco1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1 100914260 YIENUSPNBWWKGP-SHBDEGQCSA-N 408.454 2.590 30 40 HFEB C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21OCO[C@]12COCO2 118919277 VVVBIGJTQWJCHV-VANMCPPRSA-N 404.503 2.933 30 40 HFEB C[C@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2CCN(C)CC2)[C@@H](C)C1 253568093 KVOZOKHNJRRHAW-GJZGRUSLSA-N 423.539 2.897 30 40 HFEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N3C[C@H](C)C[C@@H](C)C3)nnc12 3301672 WADDDWHZMMVAGC-HUUCEWRRSA-N 411.531 2.827 30 40 HFEB N#Cc1c(SCC(=O)Nc2ccc3c(c2)OCO3)sc2c(O)cc(=O)[nH]c12 4945713 JLDQNPJLNMFNFY-UHFFFAOYSA-N 401.425 2.626 30 40 HFEB COc1ccc([C@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2CCN(C)C)cc1 9328492 AZZXCHVVGZFIED-NHFXJNLRSA-N 410.470 2.687 30 40 HFEB COc1ccc([C@H]2NC3=C(CCCC3)[C@]3(C#N)C(OC)(OC)N=C(N)[C@@]23C#N)cc1 13714806 PVFLXJZGNAAWOH-NRSPTQNISA-N 407.474 2.505 30 40 HFEB CCOC(=O)c1[nH]c2ccc(OC)cc2c1/N=C(\O)CN1CCC2(CC1)OCCO2 82063150 SZDSXHBBKCLGEE-UHFFFAOYSA-N 417.462 2.780 30 40 HFEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1 102865593 PLQQPCKNQPHEDP-JBCNATCCSA-N 424.472 2.888 30 40 HFEB COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2OC)CC1 2356290 AGTGZPDOHQDWAN-MRXNPFEDSA-N 417.469 2.745 30 40 HFEB Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccccc1Cl)n2Cc1ccccc1 12559291 CTAUTLVHCRJCMU-SSDVNMTOSA-N 408.849 2.571 30 40 HFEB N#Cc1cccc(NC(=O)CN2N=C(c3ccccc3)c3ccccc3S2(=O)=O)c1 15865231 SKJIKWJUQOFSNK-UHFFFAOYSA-N 416.462 2.954 30 40 HFEB COc1ccc(S(=O)(=O)/N=C(\N)NCCc2c(C)[nH]c3ccc(F)cc23)cc1C 22625364 LANQJDPOMHCPDT-UHFFFAOYSA-N 418.494 2.768 30 40 HFEB CCN(CC(=O)Nc1ccccc1OC)C(=O)C1CCN(c2ccc(C#N)cn2)CC1 24334222 HUWWFSPFIPIQHI-UHFFFAOYSA-N 421.501 2.665 30 40 HFEB Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2F)cc1 32504663 CUGKPYUFTFJCRZ-LNQCCUSDSA-N 418.515 2.978 30 40 HFEB C=CC[C@@]1(Cl)C(=O)C(Cl)=C(NC[C@@H](O)COc2ccccc2)C1(OC)OC 100747253 YLFIDKCPLBXNJA-FZKQIMNGSA-N 416.301 2.592 30 40 HFEB biogenic COc1ccc(OC)c(N=C[C@@H]2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c1 408533799 KSWCJQZDGJXVJU-CQSZACIVSA-N 401.806 2.959 30 40 HFEB Cc1ccc(O[C@@H](C)C(=O)NCC#CCNC(=O)[C@@H](C)Oc2ccc(C)cc2)cc1 680340113 VYWIHQCPWWBDRY-BGYRXZFFSA-N 408.498 2.774 30 40 HFEB CN(Cc1ccc(C#N)cc1)c1nnc([C@@H]2CCC(=O)N2)n1CCCN1CCCCC1 1517107022 YQPWEJDIGZRHBN-FQEVSTJZSA-N 421.549 2.613 30 40 HFEB C=CCNC(=O)NC1=CSC2=NC(=O)C3(NN12)c1ccccc1-c1ccccc13 1636699 PHWLYQXNFXOVMZ-UHFFFAOYSA-N 403.467 2.644 30 40 HFEB CCCCCCCn1c(S[C@@H](CC)C(=O)OCC)nc2c1c(=O)[nH]c(=O)n2C 2306161 DFSOIBHXTUJZBT-ZDUSSCGKSA-N 410.540 2.828 30 40 HFEB C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@@H]2c1ccc(OC)c(OC)c1OC 4944625 PFQXQTNDIVICKK-GFCCVEGCSA-N 417.487 2.558 30 40 HFEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccc1 6412287 YBCSOANMUHCZDY-MRJHHRETSA-N 422.481 2.831 30 40 HFEB C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)S 22057440 GLAJUXBOZSWZMM-IDIDPBNYSA-N 412.498 2.739 30 40 HFEB in-vitro C/C(=N\Nc1nc(N2CCCC2)nc(N2CCOCC2)n1)c1ccc(Cl)cc1 38821724 QYFWWVCVOPBAMV-ZVHZXABRSA-N 401.902 2.798 30 40 HFEB C[C@H]1CCCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)C1 71157030 UQDXQRNQSKJRLA-HNNXBMFYSA-N 410.495 2.988 30 40 HFEB CS(=O)(=O)/N=C1\NC2=N[C@H](c3ccccc3)C[C@H](c3ccccc3Cl)N2N1 95482911 DFSRGXMMWRQIPP-JKSUJKDBSA-N 403.895 2.608 30 40 HFEB CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 100936886 ZLOBOLRMSPLYPO-MCCYATKPSA-N 408.423 2.597 30 40 HFEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(O)c1 103993149 CUSJNBOADVLYLT-PLXCXRCESA-N 409.438 2.784 30 40 HFEB C=CCOc1ccc(N(CC(=O)OCC)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 225040306 SDNQPWDVJOPHQK-UHFFFAOYSA-N 420.443 2.918 30 40 HFEB Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccccc1F 4311859 MMAYJVFARYQKLO-HXUWFJFHSA-N 422.460 2.922 30 40 HFEB Cc1nc(SCC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)c(C#N)c(C)c1C 5172525 HWYFCHTWLHVHAX-MRXNPFEDSA-N 409.577 2.642 30 40 HFEB CCC(CC)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1cccc(OC)c1 5307564 DFMPCQGGWDACQK-LGCYAQKOSA-N 410.561 2.728 30 40 HFEB C[C@H]1NC(C(=O)Nc2cccc(C#Cc3ccccn3)c2)=NN(c2ccccc2)C1=O 32963696 PJAKUEJIPURWHD-QGZVFWFLSA-N 409.449 2.758 30 40 HFEB CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)[C@@H](C)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 118930573 IKJVLEFNIBROAJ-LFYFAGGJSA-N 418.530 2.598 30 40 HFEB C=CCN(c1ccc(C(=O)Nc2ccc3c(c2)sc(=O)n3C)cc1)S(C)(=O)=O 225035744 YOWMHMKCGCJTMW-UHFFFAOYSA-N 417.512 2.804 30 40 HFEB C=CCSc1nnc(NC(=O)CCCN(C)S(=O)(=O)c2ccccc2)s1 225721491 BIRKRQXUTKJVDG-UHFFFAOYSA-N 412.562 2.856 30 40 HFEB CC(C)[C@@](C)(C#N)NC(=O)COC(=O)CSCC(=O)Nc1ccc(Cl)cc1 8756525 QVFBVCRWJIKROE-GOSISDBHSA-N 411.911 2.609 30 40 HFEB N#C[C@H]1C(=O)Nc2nc(Nc3ccccc3)[nH]c(=O)c2[C@@H]1c1ccc([N+](=O)[O-])cc1 19961379 MUGPPUAVXHYETM-HUUCEWRRSA-N 402.370 2.645 30 40 HFEB C[C@@H](C#N)OC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 28117498 HQDGDIRAXAMMCS-ZDUSSCGKSA-N 402.428 2.718 30 40 HFEB N#Cc1cccc(C(=O)N2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)c1 57451985 GAKMLCPOMVTSHJ-UHFFFAOYSA-N 416.403 2.974 30 40 HFEB C=CCNc1nnc(S(=O)(=O)[C@H](C(=O)N2CCCCC2)c2ccccc2)s1 97164778 JILWWCPJJKUIIT-HNNXBMFYSA-N 406.533 2.664 30 40 HFEB CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1 101300206 YALBQUNRRKSQPX-UOOAFGRTSA-N 409.577 2.790 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccn2)cc1C 102719013 RKNGYYXHGCESDC-NHFXJNLRSA-N 409.486 2.772 30 40 HFEB C=CCNS(=O)(=O)c1cc(C(=O)O)ccc1NCCc1ccc(OC)c(OC)c1 217438020 NGHJQWKNKPJGTN-UHFFFAOYSA-N 420.487 2.521 30 40 HFEB C=CCN(c1ccc(C(=O)NCCCN(C)C)cc1)S(=O)(=O)c1ccccc1 224375514 JJXQLCIEENOIKC-UHFFFAOYSA-N 401.532 2.749 30 40 HFEB COc1cc(Br)c(O)c(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)c1 408592641 ZWNRRHHFARRXOT-SMUQINMKSA-N 405.248 2.694 30 40 HFEB CCOc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1OC 4478047 KZLHZWRVFZCUEX-PXLXIMEGSA-N 411.510 2.925 30 40 HFEB C#CCNS(=O)(=O)c1ccc(C(=O)N(C)[C@@H](c2ccccc2)c2ccccn2)cc1 40135116 KQWGEZDWYOGCGU-QFIPXVFZSA-N 419.506 2.855 30 40 HFEB CC(C)(C)OC(=O)NC1CCN(c2cc(B3OC(C)(C)C(C)(C)O3)ccn2)CC1 309959588 WRAXOSIHFLLGBR-UHFFFAOYSA-N 403.332 2.874 30 40 HFEB CCOC(=O)c1sc(NC(=O)/C(=N\Nc2cccc([N+](=O)[O-])c2)C(C)=O)nc1C 8385725 HFSDIGOJVUMDLJ-BKUYFWCQSA-N 419.419 2.532 30 40 HFEB CCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@@H]2c2ccc(F)cc2)cc1 10232111 ZBMNBRGKHWYUPP-GOSISDBHSA-N 423.404 2.536 30 40 HFEB C=CCn1c(SCC(C)C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 12875723 LCXJVTUKBRWQJE-UHFFFAOYSA-N 422.576 2.900 30 40 HFEB C=CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)s1 16008113 KKRLJQDTWPKNEK-UHFFFAOYSA-N 424.573 2.856 30 40 HFEB Cc1ccc(S(=O)(=O)NCCNc2nc3cc4c(cc3cc2C#N)OCO4)cc1 35312148 COUQZTBIQQNBOM-UHFFFAOYSA-N 410.455 2.534 30 40 HFEB Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(Cl)cc1 102737907 NUAVIFICFMZOMC-GROYHEBESA-N 402.882 2.663 30 40 HFEB COc1ccc(NC(=O)COc2ccc(/C=N/n3c(C)nnc3C)cc2OC)cc1 2660168 NVXKBRVYTXTXOC-WSDLNYQXSA-N 409.446 2.812 30 40 HFEB CCOc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OC 4478048 MELJGXGWSYIKHJ-PXLXIMEGSA-N 411.510 2.925 30 40 HFEB COc1cc(C2=NO[C@@]3(CC(=O)N(c4ccc(F)cc4)C3=O)C2)ccc1OCC#N 5322566 TXKNRPXNKPAJNU-OAQYLSRUSA-N 409.373 2.563 30 40 HFEB O=C1CS/C(=N/CNc2ccccc2[N+](=O)[O-])N1CNc1ccccc1[N+](=O)[O-] 8659868 JNWCBKVSFLXUKD-HTXNQAPBSA-N 416.419 2.873 30 40 HFEB CCOC(=O)c1sc(N/C(O)=N/S(=O)(=O)c2ccccc2Cl)nc1C 8767603 AYVBGSAQLCGSCM-UHFFFAOYSA-N 403.869 2.996 30 40 HFEB Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccc(F)c1 9044010 KDIMIEUMWYFAPY-FQEVSTJZSA-N 422.460 2.922 30 40 HFEB NC1=N/C(=N\c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)c2ccccc21 13137754 PHFIHRJSMNQWDT-UHFFFAOYSA-N 413.440 2.681 30 40 HFEB C=CCNS(=O)(=O)c1cccc(C(=O)N2CC=C(c3cncc(F)c3)CC2)c1 95456630 GAYLQERDEGJLLL-UHFFFAOYSA-N 401.463 2.615 30 40 HFEB N#Cc1ccc(N2C[C@@H]3CCN(S(=O)(=O)Cc4cccc(Cl)c4)[C@H]3C2)nc1 1889205946 CDZMOBHZWDPHOX-WMZOPIPTSA-N 402.907 2.647 30 40 HFEB Cc1c(C#N)c(NC(=O)COC(=O)c2cnn(C)c2)n(Cc2ccc(F)cc2)c1C 8546939 HHPHYVPZFXOSCN-UHFFFAOYSA-N 409.421 2.693 30 40 HFEB CCc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)cc1 9374973 CEWFVTLHYUWCGZ-SFHVURJKSA-N 401.484 2.898 30 40 HFEB CNC(=O)C[C@@H]1S/C(=N\c2ccc(F)cc2)N(Cc2ccc3c(c2)OCO3)C1=O 4699876 KGHXAPDGTIJXSF-DVCONVQISA-N 415.446 2.822 30 40 HFEB COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2)cc1 11907200 RKCDGOZJCLQIIW-NMQZXRHPSA-N 420.487 2.750 30 40 HFEB CC(=O)Nc1ccc(C#CC2(NC(=O)C[C@H]3CC(C)(C)OC3=O)CCCCC2)cn1 12144129 IPRVJVIZWSNTCI-SFHVURJKSA-N 411.502 2.942 30 40 HFEB C=C(C)CN1C(=O)[C@]2(N[C@@H](C)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)c2ccccc21 15319352 KNTDJJMNRXBLGP-XBVRUNOSSA-N 401.466 2.602 30 40 HFEB CCOc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC(=O)OC)ccc1O 17751931 ZUMBGWIZYFJSJA-LJQANCHMSA-N 411.410 2.542 30 40 HFEB CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl 32503740 CJYSFNNLUYAROX-ABYNGDBDSA-N 400.953 2.983 30 40 HFEB COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]45)[C@H]3C2=O)cc1Br 222349332 GLOPETIXLBVFCT-UGVSHVHNSA-N 401.260 2.845 30 40 HFEB C=CCOc1ccc(NC(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)cc1 408629474 BSYCKVHCPUNMCN-UHFFFAOYSA-N 420.487 2.673 30 40 HFEB Cc1nc(Nc2nc(C(=O)N(C)CCC#N)cs2)cc(C2CCN(CC#N)CC2)n1 585293306 DZGRJPFNEIIIBF-UHFFFAOYSA-N 424.534 2.674 30 40 HFEB COc1ccc(NC(=O)N[C@@H](C)c2cccc(C#N)c2)cc1S(=O)(=O)NC1CC1 610326385 LVEVPLSKVQASHM-ZDUSSCGKSA-N 414.487 2.890 30 40 HFEB CO/N=C(\C)c1noc(C)c1C(=O)Nc1ccc(I)cn1 1398340 IDBXMZSZPACNAG-REZTVBANSA-N 400.176 2.605 30 40 HFEB C[C@@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)ON1C(=O)CCC1=O 2124232 JVSLXAVFKBXCOR-CYBMUJFWSA-N 407.378 2.835 30 40 HFEB biogenic C=CCn1c(SCC(=O)NC(N)=O)nnc1-c1cc2c(s1)CC[C@H](CC)C2 3382649 MFTHMDVGGGKQST-NSHDSACASA-N 405.549 2.995 30 40 HFEB O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccs2)/C1=C(\O)c1ccc(F)cc1 5595939 VNUCELZOJNAESX-SELCWUDQSA-N 416.474 2.641 30 40 HFEB CS(=O)(=O)N(C[C@H](O)Cn1cc(/C=N/O)c2ccccc21)c1ccc(Cl)cc1 101147615 WESHPYSURMLHQO-LYUVJKPTSA-N 421.906 2.930 30 40 HFEB N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl 101315860 KBOAHYCHBAZFKG-BMIAZUDFSA-N 404.300 2.508 30 40 HFEB N#CCOc1ccc(C2=NO[C@@H]3[C@H]4C[C@@H]([C@@H]23)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]42)cc1 4744588 OBVYLNOOHNFOAS-MGKGBGQOSA-N 413.433 2.764 30 40 HFEB C[C@H](OC(=O)[C@@H]1CC(=O)N(CCc2ccccc2)C1)C(=O)Nc1ccc(C#N)cc1 6150424 ZIJRFOHMYNPKMK-QFBILLFUSA-N 405.454 2.520 30 40 HFEB CC[C@@]1(c2ccc(OC)cc2)NC(=O)N([C@H](C)C(=O)Nc2ccc(C#N)cc2)C1=O 8326833 YHAPVGNFWHLUBO-PEBXRYMYSA-N 406.442 2.751 30 40 HFEB Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(Cl)cc1 13691208 OLMCECQFHBQXEZ-GOSISDBHSA-N 416.909 2.830 30 40 HFEB C#CCNS(=O)(=O)c1cccc(C(=O)Nc2cccc(-n3cc[nH]c3=S)c2)c1 31564491 SUFBZWJCLPEOLJ-UHFFFAOYSA-N 412.496 2.699 30 40 HFEB Cc1nn(CCC#N)c(C)c1CCC(=O)N(CCN(C)C)Cc1ccc(C#N)cc1 47010170 MLMGTLMIYVLJSA-UHFFFAOYSA-N 406.534 2.808 30 40 HFEB C=CCn1/c(=N/C(=O)c2ccc(OCC)cc2)sc2cc(S(N)(=O)=O)ccc21 100874827 CHMGFNGMLLJJBJ-VZCXRCSSSA-N 417.512 2.676 30 40 HFEB CN1C(=O)C(/C(=N\CCc2c[nH]c3ccccc23)c2ccccc2)C(=O)N(C)C1=O 103563182 WMDKKIPCIGMAKG-GFMRDNFCSA-N 402.454 2.866 30 40 HFEB N#C[C@H](C(=O)/C(=N\Nc1nc(=S)[nH]n1N)[C@H](C#N)c1ccccc1)c1ccccc1 104286286 GQWCRHUVCJUWCU-KFFOMANRSA-N 416.470 2.606 30 40 HFEB CC1(C)OB(c2c(F)c(F)c(B3OC(C)(C)C(C)(C)O3)c3nsnc23)OC1(C)C 205208893 UFEWAOLQODIZHB-UHFFFAOYSA-N 424.087 2.568 30 40 HFEB C=C(C)CNC(=S)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 7620637 QYUMNZCFCDPDFY-UHFFFAOYSA-N 408.376 2.750 30 40 HFEB C#CCOc1ccc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1Cl 107703967 PWYGBDCQRFSOEV-GDNBJRDFSA-N 414.801 2.825 30 40 HFEB O=C(O)c1cccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c1 408741708 NJCUEFWYVVIEKC-UMXKZIAQSA-N 401.831 2.805 30 40 HFEB C#CCN1C(=O)S/C(=C\c2cn(CC(=O)NC[C@H]3CCCO3)c3ccccc23)C1=O 409139680 CVZKLWWEUZVNOD-VXIUPONVSA-N 423.494 2.606 30 40 HFEB COC(=O)[C@@H](C)Oc1ccc2ccccc2c1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409406672 KQJLYQLWTJIWGH-SDFHGERASA-N 418.449 2.921 30 40 HFEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccn2)c1 8739160 UQTQHDYCXAPRFW-FQEVSTJZSA-N 418.453 2.955 30 40 HFEB C=CCNC(=O)C1(C[C@H]2CC(c3ccccc3)=NO2)CCN(C(=O)n2ccnc2)CC1 19015942 ZSUJJWWQBOBHFM-LJQANCHMSA-N 421.501 2.819 30 40 HFEB CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(OC)cc1 32503567 OSTKLZGCJPQPSU-YTLYVFJMSA-N 410.561 2.525 30 40 HFEB CCCC1=CC2=C(CO1)C(=O)[C@@](C)(OC(=O)c1c(C)cc(OC)cc1O)[C@@H](O)C2 35465737 MXJRGHQPKCPBAN-AVRDEDQJSA-N 402.443 2.969 30 40 HFEB biogenic,in-vitro O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc(-n2cccn2)cc1 35741510 WBNCMAXUMJGXAH-UHFFFAOYSA-N 409.471 2.595 30 40 HFEB CCOc1c(Br)cc([C@H]2C3=C(CCCC3=O)Nc3nnnn32)cc1OC 959420 SMXMFFNNFJDUNZ-HNNXBMFYSA-N 420.267 2.865 30 40 HFEB N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)CCCC4)CC2)cc1 10453301 YSZVLTNQMSIIST-UHFFFAOYSA-N 409.511 2.584 30 40 HFEB CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccc1 20193001 HGWLDXZGGJJELP-HXUWFJFHSA-N 408.454 2.598 30 40 HFEB Cc1cc(-n2c(C)cc(C3=NN/C(=N\CCCN4CCOCC4)SC3)c2C)no1 24573331 PRMULRLPSYTOQL-UHFFFAOYSA-N 416.551 2.509 30 40 HFEB N#Cc1nc(-c2ccccc2)oc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1 96346232 DYVKTJLTWASMED-UHFFFAOYSA-N 412.446 2.863 30 40 HFEB C=CCSc1nnc(NC(=O)c2ccc(CS(=O)(=O)N3CCCC3)cc2)s1 225477503 BHQWCKVNJYGQKV-UHFFFAOYSA-N 424.573 2.994 30 40 HFEB CCOC(=O)c1nn(-c2ccc(OCC)cc2)c2nc(CC(C)C)c(C#N)c(=O)n12 1016937 JYRPOPBVFXTQEW-UHFFFAOYSA-N 409.446 2.526 30 40 HFEB CCN(C[C@@H](O)Cn1cc(/C=N/O)c2ccccc21)S(=O)(=O)c1ccc(C)cc1 2709126 QZWYDWKMJLINIH-YPKZHZFPSA-N 415.515 2.830 30 40 HFEB CCOc1cc(C(=O)CCC(=O)OCC(=O)[C@H](C#N)c2nc(C)cs2)ccc1O 6607493 RSHUQBPXAFXIEM-AWEZNQCLSA-N 416.455 2.938 30 40 HFEB CC(C)NC(=S)N1C[C@H](C)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1 7651456 VMZXLPLRNMDVTM-UFZXGQNFSA-N 400.595 2.645 30 40 HFEB CCOc1ccccc1-n1nnnc1SCC(=O)[C@H](C#N)c1nc(C)cs1 7987263 MLCMLWQEKVNPLO-LBPRGKRZSA-N 400.489 2.795 30 40 HFEB C#CCOc1ccc(CN2CCc3c(nc4cc(-c5cc(C)on5)nn4c3O)C2)cc1 12185495 HHVQDTPKUONLDW-UHFFFAOYSA-N 415.453 2.969 30 40 HFEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1)c1cccc([N+](=O)[O-])c1 13041542 FFWFIOHYGYBJES-IEAPLQLESA-N 417.468 2.510 30 40 HFEB C=CCOc1ccc(-c2nc3s/c(=C\c4cccc(OC)c4OC)c(=O)n3n2)cc1 16736462 XMUHYAGGRIACGM-AQTBWJFISA-N 421.478 2.948 30 40 HFEB COc1ccccc1/C=C1\Oc2c(ccc3c2CN(CCN2CCOCC2)CO3)C1=O 22807716 VMDHMAQZTVQPAT-HMAPJEAMSA-N 422.481 2.796 30 40 HFEB C=CCOc1ccc(/C=c2/sc3nc(-c4ccc(OC)c(OC)c4)nn3c2=O)cc1 35200326 HBZCBOJZQGUHST-XDHOZWIPSA-N 421.478 2.948 30 40 HFEB O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F)C1CC1 101308434 QHJFOVKUSNHYDR-JVBYBSERSA-N 404.435 2.717 30 40 HFEB C=CCSc1nnc(NC(=O)[C@H](CC)N(c2ccccc2)S(C)(=O)=O)s1 224711324 RCCSKEKBXNYDEU-ZDUSSCGKSA-N 412.562 3.000 30 40 HFEB CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 2257651 RBDOMTGBRWCUFJ-INIZCTEOSA-N 403.431 2.567 30 40 HFEB COc1ccc(Cn2c(SCC#N)nc3ccc(N4CCOCC4)cc3c2=O)cc1 2976123 IFWHWGVQKRLACE-UHFFFAOYSA-N 422.510 2.906 30 40 HFEB Nc1ncnc(N/N=C/c2cn(-c3ccccc3)nc2-c2cccnc2)c1[N+](=O)[O-] 9087029 JAYBJAOGHRQKNU-YSURURNPSA-N 401.390 2.661 30 40 HFEB CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(C(=O)O)cc2)c([N+](=O)[O-])c1 13337412 ZLVKOUORLNYEHN-XDHOZWIPSA-N 420.447 2.770 30 40 HFEB CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc(C#N)cc2)NC(=O)N1c1ccccc1 14140370 ZBBQEGJYYMTBHE-NRFANRHFSA-N 402.454 2.962 30 40 HFEB C#CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)c2ccccn2)C1 19014204 MMKXJEGCWICBNF-SANMLTNESA-N 424.504 2.968 30 40 HFEB CCCc1nc(N2CCN(CC(=O)NC3CCCCC3)CC2)c(C#N)c2c1CCC2 20647612 ZYRVQQPZQYJTHL-UHFFFAOYSA-N 409.578 2.965 30 40 HFEB N#Cc1cccc(NC(=O)CN2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)c1 24509981 IQKMLJLVRJOCKK-UHFFFAOYSA-N 424.526 2.734 30 40 HFEB O=C1[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O 222284232 ROTCRKQINHPNEV-KYQHOFFWSA-N 420.219 2.594 30 40 HFEB Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc(C(F)(F)F)c1)C1=C(CCCC1=O)N2 5887547 MJPCGTCTXFJNKC-CQSZACIVSA-N 405.376 2.667 30 40 HFEB N#CC1(NC(=O)CSc2nnc(-c3ccc(OC(F)F)cc3)n2N)CCCCC1 9725799 MOZWENVMBGDCFA-UHFFFAOYSA-N 422.461 2.695 30 40 HFEB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(C)C[C@@H](O)c4ccc(O)cc4)[C@H]3[C@@H]3O[C@@]132 12866869 ZQBIQCRWJCAJDC-KOAGFEAFSA-N 415.530 2.883 30 40 HFEB biogenic C=CCNC(=O)c1ccccc1NC(=O)c1cc(NS(C)(=O)=O)ccc1Cl 216280010 RMZUEHHOIJWHDL-UHFFFAOYSA-N 407.879 2.880 30 40 HFEB COc1ccc(S(=O)(=O)N2CCC(COc3cc(C#N)ccn3)CC2)cc1C 1775969533 BBDXPOQAHMZILT-UHFFFAOYSA-N 401.488 2.750 30 40 HFEB Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3sc4c(c3C#N)CCCCC4)nc2n1 3312874 CYTNOOCELDEFFF-UHFFFAOYSA-N 424.486 2.739 30 40 HFEB C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc4c(c3)CCC4)cc2C1=O 5569441 GGHIXPGMRTYYCJ-UHFFFAOYSA-N 404.422 2.753 30 40 HFEB CCc1cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)sc1C 8412346 LOOAUJPFACDSAW-UHFFFAOYSA-N 403.529 2.637 30 40 HFEB CCN(CC)S(=O)(=O)c1cc(NCC(=O)Nc2ccc(C#N)cc2)ccc1C 9220460 YCVKFCDHEHIPPU-UHFFFAOYSA-N 400.504 2.948 30 40 HFEB CCOC(=O)c1sc(NC(=O)Cc2ccc(S(C)(=O)=O)cc2)c(C#N)c1C 9597014 GROPRTSEAPVVKE-UHFFFAOYSA-N 406.485 2.690 30 40 HFEB COc1cc(/C=N/NC(N)=S)ccc1OS(=O)(=O)c1cccc2ccccc12 16214959 OTPPXZPNALJRMG-CIAFOILYSA-N 415.496 2.783 30 40 HFEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccco2)cc1 102930751 BYIVMVDEOXIBIQ-NHFXJNLRSA-N 410.470 2.732 30 40 HFEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1cc2c(cc1Br)OCO2 1529454194 BAAAPKQUDHVSEK-WZLHGBBASA-N 415.243 2.565 30 40 HFEB CC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccccc1 2282958 YTYKDAIYPXEGAF-PZHBDVNGSA-N 417.534 2.890 30 40 HFEB Oc1ccc(Cl)cc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1 5201221 DSOQWKDZUBKELN-FYJGNVAPSA-N 417.901 2.504 30 40 HFEB C=CCN1C(=O)NC(=O)/C(=C/c2ccccc2OCc2ccc([N+](=O)[O-])cc2)C1=O 5631214 AZHUQYGLXNJYQV-ATVHPVEESA-N 407.382 2.822 30 40 HFEB O=C(O)c1cccc(-c2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)o2)c1 6240913 PHCSURIKAUXLGI-FOKLQQMPSA-N 411.393 2.857 30 40 HFEB CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(Cc2cccc3ccccc23)n1N 6256918 KEFVOWQECUUMME-NRFANRHFSA-N 408.531 2.882 30 40 HFEB COc1ccc(NS(=O)(=O)c2ccc(/N=C/c3cccc([N+](=O)[O-])c3)cc2)nn1 100685978 YTCSBNSUFVRNLM-XDHOZWIPSA-N 413.415 2.945 30 40 HFEB COc1cc(OC)c(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1Br 104367292 ICKPAVLJLCQDEN-XWCOTEGTSA-N 405.248 2.607 30 40 HFEB Nc1nnnn1/N=C/c1cc([N+](=O)[O-])ccc1OCc1ccc(Cl)cc1Cl 705302 SXBPNJRNQFHQFT-FBCYGCLPSA-N 408.205 2.932 30 40 HFEB COCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(Br)cc1 2257266 UAGKENLLQHHHSZ-OAHLLOKOSA-N 422.275 2.930 30 40 HFEB C=CCn1c(SCC(=O)N2CCN(Cc3csc(C)n3)CC2)nnc1C1CC1 14247919 JBPNUCUEVALPPQ-UHFFFAOYSA-N 418.592 2.543 30 40 HFEB COc1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl 32507653 NFOSNHFWFLLFLN-DGJUHVGCSA-N 416.952 2.996 30 40 HFEB Cc1ccc(C(=O)CSC2=C(C(N)=O)[C@H](c3ccccc3)[C@H](C#N)C(=O)N2)cc1 102413768 GTWUPUKHMRYBNW-FUHWJXTLSA-N 405.479 2.661 30 40 HFEB COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(OC)c1OC 3094425 UEECBNUWJDFWAR-IBGZPJMESA-N 401.459 2.861 30 40 HFEB O=C(Cc1ccc(F)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1 9487756 NDMPSFRILPXNJM-HJBZLIQNSA-N 422.478 2.809 30 40 HFEB C=CCN1CCN([C@@H](c2ccc(C)cc2)c2nnnn2Cc2ccc(OC)cc2)CC1 20141436 XYVIGQVUQDJKNY-QHCPKHFHSA-N 418.545 2.931 30 40 HFEB C=CCN1C(=O)c2ccc(C(=O)O[C@H](C)c3nc(-c4cccnc4)no3)cc2C1=O 32876048 AVPOGJBFTKFEGU-GFCCVEGCSA-N 404.382 2.832 30 40 HFEB COC(=O)C(C(=O)CSc1nnc(NC2CC2)s1)=C1Nc2ccccc2N1 7577577 PWSWIKYTQVKVBG-UHFFFAOYSA-N 403.489 2.696 30 40 HFEB C=CCn1c(SCC(=O)NC(=O)c2cccn2C)nc2cc(Cl)ccc2c1=O 9085439 TXXIUIWCMOLUKH-UHFFFAOYSA-N 416.890 2.623 30 40 HFEB COCCNC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(SCC#N)nc2c1 12414786 GRTWXWASLFYPRY-UHFFFAOYSA-N 422.510 2.631 30 40 HFEB COc1ccc(/N=C(\O)c2cc(OC)c(OC)c(OC)c2)cc1NS(C)(=O)=O 12526276 XLFLTNFETCQLBD-UHFFFAOYSA-N 410.448 2.729 30 40 HFEB O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C/c1ccc(Cl)cc1 12555203 CWZQVNVJBWMMNF-XDHOZWIPSA-N 424.866 2.715 30 40 HFEB Cc1cccc(/N=C2/S[C@@H](C)CN2C(=O)CN2C(=O)NC3(CCCC3)C2=O)c1 23078558 MPDGIYKQTKPRNI-WDWGUKLMSA-N 400.504 2.811 30 40 HFEB Cc1cc(NC[C@H]([C@H]2CCOC2)N2CCOCC2)n2c(nc3ccccc32)c1C#N 24204539 WHURJHAJHBBEJP-LAUBAEHRSA-N 405.502 2.817 30 40 HFEB O=S(=O)(/N=C(\O)c1ccn(-c2ccccc2)n1)c1ccccc1Cn1ccnc1 95469297 PLCHOORLXUNPOU-UHFFFAOYSA-N 407.455 2.811 30 40 HFEB Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2[C@@H]2C[C@H]3CC[C@H]2C3)cc1 251474412 MERIJSYXVBFTQC-TZVYXORVSA-N 418.584 2.823 30 40 HFEB CC1=CC(=O)/C(=C\Nc2ccc3c(c2)OCC(=O)N3CCc2ccccc2)C(=O)O1 1547200809 HZANXSVFDDWZFQ-QGOAFFKASA-N 404.422 2.980 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)cc1Cl 4333193 OVDCAFDNVVXPMJ-SELCWUDQSA-N 415.877 2.727 30 40 HFEB C[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1ccccc1 7963142 AHLFGDMNDUHQGX-KRWDZBQOSA-N 411.527 2.879 30 40 HFEB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)O[C@H](C)C(=O)Nc1ccccc1C#N)(C3)C2 13146217 FFWLIVZDWDRFDF-PSUPBEEBSA-N 409.486 2.904 30 40 HFEB N#Cc1ccc(COC(=O)[C@H]2C[C@H](O)CN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1 32741764 JLCYEXPPSAGBAV-WIYDYVBHSA-N 408.498 2.780 30 40 HFEB COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@@H](c2cccc([N+](=O)[O-])c2)N2NN=NC2=N1 35147393 UQAQLAQBPCEFLU-QGZVFWFLSA-N 420.385 2.811 30 40 HFEB CCOC(=O)Cn1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)c2ccccc21 112264997 ZSRPVALFVATJNE-XQSXRFIZSA-N 405.454 2.736 30 40 HFEB N#CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2)cc1 226086346 PCSHDLYRZZLZNZ-UHFFFAOYSA-N 413.499 2.991 30 40 HFEB C#CC[C@@H](CC(F)(F)F)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 583651825 UDXNGUNLXZKEKP-GJZGRUSLSA-N 402.438 2.548 30 40 HFEB COc1ccc(CN/N=C/c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1OC 20196251 UWUWFLOPUWHVGF-HYARGMPZSA-N 400.435 2.572 30 40 HFEB N#Cc1cccc(CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1 24167929 TXFMMZRYNVEEIJ-UHFFFAOYSA-N 420.332 2.827 30 40 HFEB Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2F)c1 32504654 IDSNFQWHIPDLMI-QNWGQDPCSA-N 418.515 2.978 30 40 HFEB Cc1c(C#N)c(NC(=O)Cn2nnc(-c3cccs3)n2)n(C[C@H]2CCCO2)c1C 32797245 ZGBQNACZZCZBHO-CQSZACIVSA-N 411.491 2.509 30 40 HFEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)NCCNc1ncccc1C#N 32932391 RYLLQOZXCVCZEM-GOSISDBHSA-N 409.490 2.617 30 40 HFEB N#Cc1c(CCCNC(=O)NCCCOCc2ccco2)nn(-c2ccccc2)c1N 58202978 FAIBTKHWUFSSQT-UHFFFAOYSA-N 422.489 2.758 30 40 HFEB CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 100937713 PCKQUHNCGYSCAW-TWWIOWFMSA-N 417.350 2.707 30 40 HFEB Cc1ccc([C@@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCN(C)C)o1 102503935 XOBQATISFBSLDI-WENBPLFZSA-N 408.458 2.527 30 40 HFEB C=CC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc(OC)cc1 105760089 QQEGBOOHBRWIPL-ZZZRMYSXSA-N 408.483 2.999 30 40 HFEB CCCCNC(=O)CN1C(=O)S/C(=C\c2ccc(OCC#N)c(OC)c2)C1=O 409212522 MXHBCSYNSYEIEO-WJDWOHSUSA-N 403.460 2.550 30 40 HFEB CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(N3CCN(CCO)CC3)cc2)c1O 904049 JKEWQZJTTQFETP-PXLXIMEGSA-N 414.462 2.564 30 40 HFEB CCOC(=O)[C@@H](/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Oc1cccc(OC)c1 5743133 JQSCPPQBDYRFTA-HDZGYNCQSA-N 418.362 2.920 30 40 HFEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccccn1 5799479 JCIJXBNXIINZKF-NHFXJNLRSA-N 409.486 2.854 30 40 HFEB CC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc2c(c1)OCCO2 13145331 LAHSBLOBYCRJJD-DOQLONCLSA-N 424.482 2.595 30 40 HFEB CCc1ccc(C(=O)C2=C(CC(=O)O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2SC)cc1 62716363 BSBZSYOKHBTJCH-YCRPNKLZSA-N 403.500 2.913 30 40 HFEB N#Cc1cccc(S(=O)(=O)c2cnc3cc(C#N)ccc3c2N2CCC[C@@H]2CO)c1 71775258 MDBCSDRTSONSQD-QGZVFWFLSA-N 418.478 2.772 30 40 HFEB CCOC(=O)COc1ccc(Br)cc1/C=C1/S/C(=N/C)N(C)C1=O 408928467 BPIBVISJKGINMH-WXLRXACCSA-N 413.293 2.923 30 40 HFEB CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C 4084171 SPIVOPLBPNOFTQ-NSICTAEPSA-N 414.498 2.727 30 40 HFEB biogenic Cc1nc2ccccc2c(=O)n1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O 4871674 UGWIZYKKLLDCMJ-QGMBQPNBSA-N 403.192 2.963 30 40 HFEB Cc1c(C#N)c(NC(=O)CN(C)CC(=O)NC(C)C)n(Cc2ccc(F)cc2)c1C 15028545 DJEDKNPMFWMYNG-UHFFFAOYSA-N 413.497 2.559 30 40 HFEB C=CCN1CCN(C(=O)[C@@H]2CCCO2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O 19015614 VAEHBNGIPIGQFL-GMAHTHKFSA-N 419.525 2.943 30 40 HFEB COc1ccc(/C=N/c2cnn(C)c2C(N)=O)cc1COc1ccc2c(c1)OCO2 101648492 IQMABNBLYUAJFX-NUGSKGIGSA-N 408.414 2.586 30 40 HFEB O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccco2)/C1=C(O)/C=C/c1ccco1 102704767 FFAJCXHWSCDTPL-FGBDSKPWSA-N 412.442 2.573 30 40 HFEB O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@H]1/C=N/Nc1ccccc1 408743317 VRFJYJPHFRQTAJ-FVOVHSBVSA-N 417.288 2.911 30 40 HFEB C[C@H](Oc1ccc2ccccc2c1C=Nn1c(O)nc2ccccc2c1=O)C(=O)O 409360579 BAOQYNXDPYROCU-ZDUSSCGKSA-N 403.394 2.989 30 40 HFEB C=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)s1 9491521 JDTSXEYAGRWZOX-UHFFFAOYSA-N 418.953 2.972 30 40 HFEB CCOc1ccc(NC(=O)C[C@H]2N=C(N/C(N)=N\c3ccc(C)cc3)N=C2O)cc1 22607433 RXLBHNDQJSEDRQ-QGZVFWFLSA-N 408.462 2.653 30 40 HFEB C=CCn1c(COc2ccc(F)cc2)nnc1S[C@H](C)C(=O)NC[C@H]1CCCO1 32943402 FJQUSHXMQHHOTD-RHSMWYFYSA-N 420.510 2.958 30 40 HFEB CC(C)c1n[nH]c(/N=C(\O)CNC(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1 72402078 LRXNYPWYUHAUTF-UHFFFAOYSA-N 405.890 2.701 30 40 HFEB CC(=O)/C(C#N)=c1\[nH]c(=O)/c(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)s1 101400211 AJXWTDYYQGRHNA-JHADWBBOSA-N 404.369 2.807 30 40 HFEB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1C 226045152 OQDYZAHRZALVFC-UHFFFAOYSA-N 413.499 2.818 30 40 HFEB C=C(CO)[C@@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1 2115043 ZJMLELXRQUXRIU-DQLDELGASA-N 410.422 2.676 30 40 HFEB biogenic CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)Nc1sccc1C#N 5538346 ZIXZQNFLPWOQGS-UHFFFAOYSA-N 418.548 2.865 30 40 HFEB Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)c(C)n1 13691090 CCZUYAHCVGGUSC-SFHVURJKSA-N 414.893 2.887 30 40 HFEB COCc1cc(C)nc(N/N=C\c2ccc(SCCO)c([N+](=O)[O-])c2)c1C#N 32124803 FTMFYUAFOPJAGS-JMIUGGIZSA-N 401.448 2.847 30 40 HFEB C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cnn(CC)c1 36631365 RQRZSEIFZSIITD-UHFFFAOYSA-N 412.475 2.807 30 40 HFEB O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccco2)/C1=C(\O)c1ccc(F)cc1 102540065 DBKROYIROXBXMS-WOOAAIBNSA-N 414.433 2.563 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccn2)cc1 102805187 ZIVYZYWNSNRBQM-YDJIHCHBSA-N 418.453 2.799 30 40 HFEB O=C1c2ccccc2C(=O)N1CCOS(=O)(=O)c1ccc2c3c(cccc13)CC2 226862161 QJJFCKKVOHVRGH-UHFFFAOYSA-N 407.447 2.940 30 40 HFEB C=CCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1OC 408618098 CPZLVGLIOVQKHD-UHFFFAOYSA-N 408.907 2.842 30 40 HFEB C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cc(OC)c(OC)cc1OC)CC(=O)N2 4944339 XCNJLWVBSVFMGM-LLVKDONJSA-N 403.460 2.548 30 40 HFEB C=CCn1c(SCc2cc(=O)n3nc(CC)sc3n2)nnc1-c1ccncc1 5321289 CMNNCCMMDJAVFP-UHFFFAOYSA-N 411.516 2.845 30 40 HFEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2OC)c1 5799883 HRVWORLLEVKHEZ-YDJIHCHBSA-N 410.470 2.687 30 40 HFEB C[C@H]1C[C@@H](C)CN(CC(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)C1 13056171 NRNCMNYXQWQWTB-CALCHBBNSA-N 420.579 2.854 30 40 HFEB Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccc(Cl)c1 13725819 LVFNQIIWNASZKG-SFHVURJKSA-N 416.909 2.830 30 40 HFEB CC(C)OC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2 19707724 VNGDUBJCBXHAMB-UHFFFAOYSA-N 405.520 2.685 30 40 HFEB Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccccc2)cc1 32504718 KWDDQKAUXPGSGY-YTCPRFGJSA-N 414.552 2.835 30 40 HFEB C#CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(OCC)cc2)C1=O 408818825 YLOQRNSMGMIXJK-CPNJWEJPSA-N 420.421 2.772 30 40 HFEB C=CCN1C(=O)/C(=C/c2ccc(-c3cc(C(=O)OC)ccc3C)o2)C(=O)NC1=S 408901980 DFHFSKLZDAKGHA-LFIBNONCSA-N 410.451 2.854 30 40 HFEB CN(C)c1ncc(CN2CCC[C@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)cn1 585293258 DQRBLLOGVYJGPY-IBGZPJMESA-N 401.478 2.680 30 40 HFEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccc1 6412225 YBCSOANMUHCZDY-JBCNATCCSA-N 422.481 2.831 30 40 HFEB C=CCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)c(Cl)c1 8209227 RAMVZKGXHMIJJS-UHFFFAOYSA-N 422.934 2.884 30 40 HFEB CCN(C(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1)c1nc2ccccc2s1 12823235 OHGAQAQZGOOTBT-UHFFFAOYSA-N 414.512 2.842 30 40 HFEB Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Cl)c2)c(C)n1 13690633 VXQZXHFGRAXTBL-GOSISDBHSA-N 414.893 2.887 30 40 HFEB C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(/N=C/c2ccccc2[N+](=O)[O-])C1=O 2632421 LHADXWPJWPYDML-VMHWHBCQSA-N 404.329 2.997 30 40 HFEB C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1 4657247 FJVXKRVCJIFWCF-UHFFFAOYSA-N 400.456 3.000 30 40 HFEB COCCn1c(=O)[nH]c2cc(/C(O)=N/CCc3ccc(Cl)cc3)ccc2c1=O 4791335 PCKIKOAVVQFEBT-UHFFFAOYSA-N 401.850 2.537 30 40 HFEB COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2)cc1 9061107 ZMHKZGZNWSBLBI-GPASRXLFSA-N 402.497 2.610 30 40 HFEB O=C(Cc1cccs1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 9453152 VENLNVYLDQBVMF-BPNFLLTHSA-N 420.581 2.630 30 40 HFEB CCCC1=CC2=C(CO1)C(=O)[C@@](C)(OC(=O)c1c(C)cc(OC)cc1O)[C@H](O)C2 35465733 MXJRGHQPKCPBAN-GCJKJVERSA-N 402.443 2.969 30 40 HFEB biogenic,in-vitro O=C(O)c1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)o1 409049527 WBXLRIRQXOJPIR-NHAABCMZSA-N 421.365 2.694 30 40 HFEB Cc1ccccc1NC(=O)COc1ccc(Br)cc1/C=N/NC(N)=S 1002015 NSTUHQFIWAPWSX-AWQFTUOYSA-N 421.320 2.942 30 40 HFEB N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCC1CCN(C2CCSCC2)CC1 240122479 VZWMUMFRBSVGEQ-UHFFFAOYSA-N 420.966 2.874 30 40 HFEB COc1cc([C@@H]2NC(N[N+](=O)[O-])=NC(C)=C2C(C)=O)ccc1OCc1ccccc1 408732716 XUZFQOJHWSAHNN-FQEVSTJZSA-N 410.430 2.919 30 40 HFEB N#Cc1ccnc(OCC2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1 1888879657 MGMLBBMOPDTMQA-UHFFFAOYSA-N 403.368 2.705 30 40 HFEB CC(C)c1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 5321725 BBGUOQWKORCLHO-BYLTZMGTSA-N 408.545 2.590 30 40 HFEB CC(C)NCC(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CCC3)CC1 6760359 ISVWEWWBUZHCDB-UHFFFAOYSA-N 403.530 2.756 30 40 HFEB COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H](C)O)cc1OC 18115066 AQIJGTCOJADQRP-JLTOFOAXSA-N 411.454 2.971 30 40 HFEB N#Cc1nc(COc2ccc(Br)cc2)oc1NCCN1CCOCC1 19938319 TYCHWVBSFBDPKI-UHFFFAOYSA-N 407.268 2.632 30 40 HFEB CC(C)c1ccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 101302248 BWXIQQXZEJGNRO-KZLHXAFESA-N 424.544 2.666 30 40 HFEB C[C@]12CC[C@@H]3[C@H](CCC4=C[C@H](O)CC[C@@]43/C=N/O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 252694057 HSAWPLMZZCZALC-ARNVYIPGSA-N 401.503 2.965 30 40 HFEB biogenic CCCCN1C(=O)S/C(=C\c2ccc(CN(CCC#N)S(C)(=O)=O)o2)C1=O 409127743 RDNZPOCGPCINBN-PTNGSMBKSA-N 411.505 2.791 30 40 HFEB O=C(O)CN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(Cl)cc1 9087982 OSHNPFQYPKQEJW-UYTDBDHRSA-N 416.773 2.755 30 40 HFEB COC(=O)c1sc(NC(=S)NC(=O)c2c(OC)cccc2OC)c(C#N)c1C 17091839 UNPUMTPFVWZBKB-UHFFFAOYSA-N 419.484 2.859 30 40 HFEB N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)CC1 40079800 KRMOPDFDONNLAJ-NQIIRXRSSA-N 406.461 2.588 30 40 HFEB COc1cccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(C)C)c1OC 102487766 FSOXRQZCVUTNDZ-GROYHEBESA-N 416.499 2.749 30 40 HFEB CN(C)c1ccc(N2/C(=N\C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 102658169 DFSGCZVUNULZFM-CQOSDQHZSA-N 421.588 2.934 30 40 HFEB O=C1[C@H]2CCCC[C@@H]2C(=O)N1CCC(=O)N1CCS/C1=N\CCc1ccccc1 102865989 NFKOPRDKCAUGPM-ZTHCVNGTSA-N 413.543 2.726 30 40 HFEB COc1ccccc1-n1nc(C(=O)O)c(/C=C/c2ccccc2[N+](=O)[O-])c(C#N)c1=O 409204188 DAHUGHIOXPBWGB-ZHACJKMWSA-N 418.365 2.890 30 40 HFEB CC/C(=N/OC/C=C/Cl)C1=C(O)C[C@@](O)(C[C@H](C)S(=O)(=O)CC)CC1=O 575629765 LZOFXVKKEAYRFD-VEQHEJSXSA-N 407.916 2.641 30 40 HFEB COc1ccc(-n2ncc(N3CCc4c(sc(N)c4C#N)C3)c(Cl)c2=O)cc1 2569433 YGVGRMBEBNMXLY-UHFFFAOYSA-N 413.890 2.973 30 40 HFEB COc1cc(C(=O)N[C@H](C(=O)Nc2ccc(C#N)cc2)C(C)C)cc(OC)c1OC 2655884 GLKHBNBJDGXIPL-IBGZPJMESA-N 411.458 2.977 30 40 HFEB COc1cccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2C)c1 4715603 ABHDWBGGZYBVPT-BLRPHQBRSA-N 413.455 2.984 30 40 HFEB CCCCCCCC[n+]1cccc(C(=O)N2c3c(nc(N)[nH]c3=O)N[C@H](C)[C@H]2C)c1 8757537 INZXOUIJUWOAQI-HZPDHXFCSA-O 413.546 2.849 30 40 HFEB COc1cccc(/C=C2\Oc3cc(OCC(=O)N4CCC[C@H]4C(=O)O)ccc3C2=O)c1 8790521 BYTYHIIQPJFZAU-ISRVBRPNSA-N 423.421 2.766 30 40 HFEB biogenic COc1ccc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)cn1 12699743 HARBZWIDMOIYCB-UHFFFAOYSA-N 402.476 2.593 30 40 HFEB C=CCn1c(SCC(=O)NC(=O)NC)nc2sc3c(c2c1=O)[C@H](C)CCC3 19796992 ZYRDONVMBJELEF-SNVBAGLBSA-N 406.533 2.632 30 40 HFEB Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1 101309761 MERIJSYXVBFTQC-QGMQFBQTSA-N 418.584 2.823 30 40 HFEB CC(=O)c1ccc(NC(=O)/C(CC(=O)/C=C/c2ccccc2)=N\NC(N)=S)cc1 104297046 VAXAVVZQELEXOO-KCHOLMDKSA-N 408.483 2.690 30 40 HFEB COc1cc(/C=N/S(=O)(=O)c2ccc(Br)cc2)cc(OC)c1O 952562 IOYORRUHDCCDSA-RQZCQDPDSA-N 400.250 2.980 30 40 HFEB Cn1c(-c2ccccc2)c(C(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)c2ccccc21 12543774 ZYRHCICOOLHSGO-UHFFFAOYSA-N 424.460 2.869 30 40 HFEB COc1ccc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)c(OC)c1 13568725 IETLTHBAPNUSNT-UHFFFAOYSA-N 417.468 2.915 30 40 HFEB C=CCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OCC)c(Cl)c1 22269298 XXNZAFIPLNOQOZ-SFHVURJKSA-N 422.934 2.931 30 40 HFEB C=CCc1ccccc1OC[C@@H](O)CN1CCN(C(=O)c2ccc(C)s2)CC1 55170254 GTRYIQHGCYVKAV-IBGZPJMESA-N 400.544 2.983 30 40 HFEB COCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1cccs1 2245149 BBGDKIRSPZDKDQ-SSDVNMTOSA-N 404.455 2.885 30 40 HFEB CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(OC)cc1 5201291 OHCPHPSIMRFATG-ZEYQEJGOSA-N 424.588 2.771 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)c(O)c1 20309651 YADXQOUVELKDEN-QGZVFWFLSA-N 402.472 2.602 30 40 HFEB COc1ccc([C@@]2(C)NC(=O)N(/N=C/c3cc(Br)ccc3O)C2=O)cc1 20935128 PBKIDMMZEFBHNY-SVYXSEEQSA-N 418.247 2.964 30 40 HFEB C#CCn1/c(=N/C(=O)c2ccccc2S(C)(=O)=O)sc2cc(F)cc(F)c21 101041750 KQGCNHSIAUCWLY-UZYVYHOESA-N 406.435 2.759 30 40 HFEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 101310911 ZEGLBVUTUCPPLZ-JROKQLJMSA-N 404.488 2.670 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1C 103912983 AIBXOZWYBQIFDY-NHFXJNLRSA-N 409.486 2.772 30 40 HFEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cccc(I)c1 1529454218 JSRVZBZGVHNOBG-NJQYJPLRSA-N 418.234 2.678 30 40 HFEB O=C(O)c1cc(/N=C/[C@@H]2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)ccc1Cl 4738553 QKQFITXJLRTQHQ-RTYWOJFRSA-N 403.753 2.779 30 40 HFEB C[C@H](OC(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1)C(=O)Nc1ccc(C#N)cc1 6150426 ZIJRFOHMYNPKMK-LPHOPBHVSA-N 405.454 2.520 30 40 HFEB COc1cccc(N2/C(=N/C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 6804492 ODPOGYDJSRJLEH-BPNFLLTHSA-N 408.545 2.877 30 40 HFEB C=CCn1c(N2CCN(C(=O)CSC)CC2)nc2sc3c(c2c1=O)CCCC3 12409877 VADXEZCJMKDUFW-UHFFFAOYSA-N 418.588 2.534 30 40 HFEB Cc1ccc(C2=NN(C(=O)Cn3nc(C)c(C)c(C#N)c3=O)[C@H](c3ccco3)C2)o1 14242094 GBZWIJALQSHAER-KRWDZBQOSA-N 405.414 2.604 30 40 HFEB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(CC#N)cc3)CC2)cc1 17368391 RQBHHHLQPQQNRR-UHFFFAOYSA-N 413.499 2.801 30 40 HFEB Cc1c(N/N=C\c2cc([N+](=O)[O-])cc3c2OCOC3)c(=O)n(-c2ccccc2)n1C 32220688 GFIJXZXNEARXHR-FBHDLOMBSA-N 409.402 2.705 30 40 HFEB C=CCn1c(S[C@@H](C)c2nc(C(C)(C)C)no2)nnc1[C@@H]1CCS(=O)(=O)C1 36811236 WHMJVLKQIWGNMZ-NWDGAFQWSA-N 411.553 2.900 30 40 HFEB COc1ccc(C(=O)C[N+](C)(C)Cc2ncccc2OC(=O)N(C)C)cc1OC 40546350 PPJLOTRSCQUUQV-UHFFFAOYSA-N 402.471 2.619 30 40 HFEB CCOC(=O)c1cn(Cc2cccc(C#N)c2)nc1S(=O)(=O)N1CCCCCC1 49402268 VLXCSTWQVVHXQZ-UHFFFAOYSA-N 416.503 2.544 30 40 HFEB C=CCOc1ccc(NC(=O)[C@]23C[C@@H]2CN(c2ccc(OC)cc2)S3(=O)=O)cc1 225938447 HCDXUVSDIIENOA-VFNWGFHPSA-N 414.483 2.807 30 40 HFEB CCOc1ccc(N([C@@H](C)C(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)cc1 408915264 YWKKQEDQPRIWMN-HNNXBMFYSA-N 401.488 2.945 30 40 HFEB Cc1cccnc1NS(=O)(=O)c1ccc(C#Cc2ccc(O)c(C(=O)O)c2)cc1 538399 WJLQPSZXCOYTHS-UHFFFAOYSA-N 408.435 2.994 30 40 HFEB in-man CCOc1c(Br)cc([C@@H]2C3=C(CCCC3=O)Nc3nnnn32)cc1OC 959421 SMXMFFNNFJDUNZ-OAHLLOKOSA-N 420.267 2.865 30 40 HFEB C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(/N=C/c2ccc([N+](=O)[O-])cc2)C1=O 2632573 ZLAFBERELPZKMN-VMHWHBCQSA-N 404.329 2.997 30 40 HFEB C/C(=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccccc1Br 12555209 QNRDLKACKCSREP-RQZCQDPDSA-N 413.253 2.841 30 40 HFEB CC1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2CCN(C)CC2)CC1 59489995 QKOOMVXFAZQGDO-UHFFFAOYSA-N 409.512 2.509 30 40 HFEB C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@]12OCO[C@]21COCO1 96031687 ZVUKJCRDHBHOOD-AAYUSKEWSA-N 416.514 2.955 30 40 HFEB in-vitro O=C1C(=O)N(CCOCCO)[C@@H](c2ccccc2Cl)/C1=C(\O)c1cccs1 102889343 OHHQGWOBQOSOLG-UYTDBDHRSA-N 407.875 2.832 30 40 HFEB C=CCN(Cc1ccc(C(=O)NCCCOC)cc1)S(=O)(=O)c1ccccc1 224468704 JPPAFZGVDGIMFG-UHFFFAOYSA-N 402.516 2.830 30 40 HFEB Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(Cl)cc1)n2Cc1ccccc1 4663782 SCTMXWPIKJFISL-SSDVNMTOSA-N 408.849 2.571 30 40 HFEB Cc1nn(CC(=O)c2cc(C)n(-c3ccc4c(c3)OCCO4)c2C)c(=O)c(C#N)c1C 9517084 BXOWCVHMGIKPMY-UHFFFAOYSA-N 418.453 2.793 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)c(OC)c1 13731269 MJWKKYSIZCUDRJ-HXUWFJFHSA-N 410.470 2.844 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)cc2)c(O)c1 20310211 ICZAYLRIWWFLGZ-FQEVSTJZSA-N 410.470 2.849 30 40 HFEB C=CCOc1cccc(CN(C)S(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)c1 223902993 VHCOLNZKIWSWHP-UHFFFAOYSA-N 400.500 2.981 30 40 HFEB CC(=O)c1c(C)[nH]c(C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)c1C 31118888 WBMCOXYFABMFMT-UHFFFAOYSA-N 422.464 2.975 30 40 HFEB O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1ccco1 102535141 ZZQAPVDGOUJHMH-WOOAAIBNSA-N 414.433 2.563 30 40 HFEB Cc1ccc(Nc2nc(N/N=C/c3cccc(O)c3)nc(N3CCOCC3)n2)cc1 4180522 JFDGENMPHNLWND-HYARGMPZSA-N 405.462 2.912 30 40 HFEB N#Cc1ccccc1NC(=O)COC(=O)CCS(=O)(=O)c1ccccc1Cl 7987473 LPXFGJCIKHCRMS-UHFFFAOYSA-N 406.847 2.557 30 40 HFEB C#CCn1cc(/C=C2/C(=O)N=C(O)N(c3ccc4c(c3)OCO4)C2=O)c2ccccc21 8914756 MJUBGBHUWFIUKR-YVLHZVERSA-N 413.389 2.874 30 40 HFEB COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](c2ccc(OC)cc2)[C@@H](C#N)C(=O)N3)cc1 19957488 YIMXRQYSLOUBQW-SJORKVTESA-N 417.425 2.754 30 40 HFEB O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccccc2)/C1=C(\O)c1cccs1 102493885 ZOLSTIVIYXBTOC-LFVOPCPISA-N 412.511 2.892 30 40 HFEB CCc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCOCCO)cc1 102892436 UKRJCALJZDTXLN-SELCWUDQSA-N 401.484 2.741 30 40 HFEB CCOC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1 3320659 VRAMQUMWGPBVDK-UHFFFAOYSA-N 409.398 2.511 30 40 HFEB C=CCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC[C@@H](C(=O)OCC)C1 4955113 NSNNEWGERAIJET-HZPDHXFCSA-N 408.458 2.746 30 40 HFEB N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2cc(-c3ccccc3)no2)CC1 12808754 WZSSFOKYZJWOEF-UHFFFAOYSA-N 408.483 2.720 30 40 HFEB CC(C)c1ccccc1N1/C(=N\C(=O)CCCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21 101316587 BZWFBGPTPRVANY-VHJGWARJSA-N 424.544 2.666 30 40 HFEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)cc1 102564683 KUQNIWJZRSTRIG-YDJIHCHBSA-N 409.486 2.852 30 40 HFEB C[C@@H](NC(=O)CN(C1CC1)S(=O)(=O)c1ccc(C#N)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 109039790 PQCZBUHPKLUUPU-FKKBTLCVSA-N 401.532 2.652 30 40 HFEB CCOC(=O)COc1ccc(/C=C2/S/C(=N/C)N(C)C2=O)cc1Br 408930417 WUHBAIRLIKCHBR-WXLRXACCSA-N 413.293 2.923 30 40 HFEB CC/C(=N/OC/C=C/Cl)C1=C(O)C[C@](O)(C[C@@H](C)S(=O)(=O)CC)CC1=O 575629766 LZOFXVKKEAYRFD-VRUGBPCZSA-N 407.916 2.641 30 40 HFEB Cc1ccc(-c2nc(C#N)c(N/N=C3\C(=O)N(CC(=O)O)c4ccccc43)o2)cc1 4837005 HPKQRPNAPSLBOU-MOHJPFBDSA-N 401.382 2.769 30 40 HFEB CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C 13543358 UUHYILPJUKGJDI-XYNXPQAZSA-N 420.477 2.653 30 40 HFEB C=CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nnc1-c1cnccn1 16755592 FODDNTKGIMEZAN-UHFFFAOYSA-N 412.475 2.669 30 40 HFEB COc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCN(C)C)cc1 20219700 XOKRFNYDCHXOGR-HXUWFJFHSA-N 410.470 2.844 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccn2)cc1C 20227530 AIPXVRDDAXXTRD-FQEVSTJZSA-N 409.486 2.929 30 40 HFEB C=CCn1c(S[C@H](C)c2nc(-c3ccco3)no2)nnc1[C@H]1CCS(=O)(=O)C1 29740156 VTUGHLNAVBCHBA-NEPJUHHUSA-N 421.504 2.863 30 40 HFEB COc1ccc(N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl 32507689 IXXRMHJQYBFBOQ-KDTXOIQASA-N 416.952 2.996 30 40 HFEB C=CCn1c(S[C@H](C)C(=O)Nc2ccc(F)cc2)nnc1[C@H]1CCS(=O)(=O)C1 32777573 IXTYYEHCWRARDX-OLZOCXBDSA-N 424.523 2.625 30 40 HFEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 6691022 KJXALNRITWRPJS-SFHVURJKSA-N 412.398 2.828 30 40 HFEB CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(C#N)cc2)NC(=O)N1c1ccccc1 14140368 ZBBQEGJYYMTBHE-OAQYLSRUSA-N 402.454 2.962 30 40 HFEB C=CCn1c(S[C@H](C)C(=O)Nc2ccc(F)cc2)nnc1[C@@H]1CCS(=O)(=O)C1 32777568 IXTYYEHCWRARDX-CHWSQXEVSA-N 424.523 2.625 30 40 HFEB COc1cc(N[C@@H]2CCCN(S(=O)(=O)c3cccc(C#N)c3)C2)cc(OC)c1 79111014 HTTWIAAYCYOZLH-MRXNPFEDSA-N 401.488 2.841 30 40 HFEB CCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1 4291654 WNPWCRJCXBAIGE-KRWDZBQOSA-N 409.486 2.683 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(N(C)C)cc2)cc1 5445182 ZHFNKPSREUXHQQ-JBCNATCCSA-N 423.513 2.745 30 40 HFEB CCOC(=O)c1nc(CN2CCN(c3oc(-c4ccco4)nc3C#N)CC2)cs1 48009522 VTSYRLQTIPVYBL-UHFFFAOYSA-N 413.459 2.762 30 40 HFEB CS(=O)(=O)N1CCC[C@@H](NC(=O)c2ccccc2Sc2ccccc2C#N)C1 60064834 NBNLAZXJJQSRQG-MRXNPFEDSA-N 415.540 2.863 30 40 HFEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccn2)cc1 102703660 JDTNSRXTENYKNZ-YDJIHCHBSA-N 409.486 2.854 30 40 HFEB COC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)c2ccccc21 103741253 UWIRJDHFTCQFHW-ZCXUNETKSA-N 407.382 2.567 30 40 HFEB N#C[C@]1(C(=O)O)[C@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccccc1 242425565 BPDRCHRYEYNIIR-INMHGKMJSA-N 406.257 2.983 30 40 HFEB COc1cc(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OC 409364686 XYPOTMWKMRBJEG-UHFFFAOYSA-N 404.220 2.764 30 40 HFEB CCCCN1C(=S)SC(C)(C)[C@H]1/[N+]([O-])=C/c1ccc(S(=O)(=O)NC)cc1 2260872 VOLWGGFXFAQMNC-GEYIUBJWSA-N 415.606 2.762 30 40 HFEB CCN(CC)c1ccc(N2/C(=N/C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 5377766 XYELVXZVUQPNJA-CMQBPOAVSA-N 409.577 2.790 30 40 HFEB O=C(/C=C1\NCCc2cc3c(cc21)OCO3)CCCN1C(=O)c2ccccc2C1=O 5427448 VHDYFJMDNQSNRX-ODLFYWEKSA-N 404.422 2.547 30 40 HFEB C=CCN1C(=O)c2ccc(C(=O)N(CC)CC(=O)Nc3ccc(OC)cc3)cc2C1=O 12981910 SAOVGYRDGPZHHU-UHFFFAOYSA-N 421.453 2.578 30 40 HFEB N#Cc1c(CCCNS(=O)(=O)c2ccc3c(c2)CCC3)nn(-c2ccccc2)c1N 30335693 LFIMIOAASAAYJI-UHFFFAOYSA-N 421.526 2.726 30 40 HFEB C#CCOc1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OCC 408563397 AIIBSRQUIBKIJO-YROCYRMSSA-N 421.453 2.619 30 40 HFEB C#CCOc1ccc(/C=C2/NC(=O)N(CCC)C2=O)cc1I 409242311 WTQNLVDNXZUKQH-JLHYYAGUSA-N 410.211 2.606 30 40 HFEB COC(=O)c1sc(NC(=S)NC(=O)c2ccc3c(c2)OCCO3)c(C#N)c1C 2240946 BSPOAHQVBPFGCE-UHFFFAOYSA-N 417.468 2.613 30 40 HFEB O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 5729300 ATIHVDTTZCHNML-INIZCTEOSA-N 402.790 2.819 30 40 HFEB COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2)cc1 9061298 RKCDGOZJCLQIIW-XZHYIPMRSA-N 420.487 2.750 30 40 HFEB C=CCSc1nnc(NC(=O)c2nc(S(=O)(=O)CCC)ncc2Cl)s1 12062720 SWEKKBOIEDNSMG-UHFFFAOYSA-N 419.941 2.696 30 40 HFEB CN(C)/C=C\C(=O)c1cccc(OCCN2CCN(C(=O)OC(C)(C)C)CC2)c1 95908708 USLAIYKMCDOXCD-KTKRTIGZSA-N 403.523 2.876 30 40 HFEB CCCCCCCc1ccc(C2=NNc3nc4c(c(=O)n(C)c(=O)n4C)n3C2)cc1 100225031 BNGKCVSXYRSGDJ-UHFFFAOYSA-N 408.506 2.776 30 40 HFEB CCOC(=O)c1sc(N)c(C#N)c1COC(=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 102117756 ONZJZAQOPIDERG-MUUFFUEKSA-N 404.488 2.753 30 40 HFEB C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)ccc3C)C2=O)cc1OC 408807895 IHDPFETXHMSOCT-SFQUDFHCSA-N 404.422 2.990 30 40 HFEB COc1cc([C@H]2CC(=O)N=C3N=CNN32)cc(Cl)c1OCc1ccccc1C#N 409379171 VGVVEEIUYJURMS-MRXNPFEDSA-N 409.833 2.975 30 40 HFEB COc1ccc([C@H]2NC3=C(CCCC3)[C@@]3(C#N)C(OC)(OC)N=C(N)[C@@]23C#N)cc1 5076561 PVFLXJZGNAAWOH-HMXCVIKNSA-N 407.474 2.505 30 40 HFEB COc1cc([N+](=O)[O-])ccc1NC(=O)C[C@@H]1S/C(=N\Cc2ccccc2)NC1=O 6671813 GJYKXTLXKLBLEF-INIZCTEOSA-N 414.443 2.720 30 40 HFEB CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc(O)cc3)NC2=O)cc1 12377997 LKIWGTTVTSGDOW-MRXNPFEDSA-N 413.455 2.817 30 40 HFEB CCCCn1c(=O)n(Cc2ccc(C#N)cc2)c(=O)c2c1ncn2Cc1ccco1 12535119 NVWSDWUSLZJBJC-UHFFFAOYSA-N 403.442 2.721 30 40 HFEB COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC(=O)O)ccc1O 27551551 ZMKAQRAFCJKJGF-LJQANCHMSA-N 411.410 2.762 30 40 HFEB Cc1ccc(CN2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 101301641 KZBUOBVAZPLXRD-QSDHIIRHSA-N 414.552 2.835 30 40 HFEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1 102675328 NDMPSFRILPXNJM-JFOZHCFESA-N 422.478 2.809 30 40 HFEB COCC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1cccc(F)c1 102959779 SLZAMMIQVSAHEK-XATMHOQWSA-N 414.462 2.590 30 40 HFEB COc1ccccc1NC(=O)[C@@H]1[C@@H](c2ccccc2)Nc2c(C#N)cnn2[C@@]1(C)O 106937445 TVRKPYGXKUYMKK-JQVVWYNYSA-N 403.442 2.850 30 40 HFEB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(C#N)cc2)c1 6124357 PVRVYRYFVCRTBO-UHFFFAOYSA-N 401.488 2.915 30 40 HFEB COc1ccc(CCNC(=O)C(=O)Nc2sc3c(c2C#N)CCCC3)cc1OC 6719843 AJOSMDVBSQZUAT-UHFFFAOYSA-N 413.499 2.813 30 40 HFEB CCCCOc1cccc(N2/C(=N/C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 9419726 RCLTVWNGVZGVGK-LGCYAQKOSA-N 408.545 2.877 30 40 HFEB COc1cccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCCN(C)C)c1 13732069 ZLFHFLLLAFGTJP-LJQANCHMSA-N 412.490 2.565 30 40 HFEB N#Cc1cnn(-c2ccc(NC(=O)NCCc3cc(F)cc4c3OCOC4)cc2)c1N 58050675 QKYGXLGMSVXLBX-UHFFFAOYSA-N 422.420 2.696 30 40 HFEB CCOC(=O)c1nn(-c2ccc(C)cc2)c2nc(-c3cccs3)c(C#N)c(=O)n12 1016878 WXAYQZNFGKYAIA-UHFFFAOYSA-N 405.439 2.966 30 40 HFEB CCOc1ccc(-n2c(=O)[nH]c(O)c(C(=O)/C=C/c3ccc(N(C)C)cc3)c2=O)cc1 8973781 DTBFBVIJEQUQIV-VGOFMYFVSA-N 421.453 2.592 30 40 HFEB Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc(F)c1 13718860 KDYBPTJTBIAWCF-LJQANCHMSA-N 414.481 2.706 30 40 HFEB COc1ccc(S(=O)(=O)N2CCC(Nc3ccc(C#N)cc3[N+](=O)[O-])CC2)cc1 14331614 KFEIFOKAINHKGM-UHFFFAOYSA-N 416.459 2.740 30 40 HFEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1cccc([N+](=O)[O-])c1 20219601 CSKGAFXARBOUHY-LJQANCHMSA-N 424.457 2.910 30 40 HFEB O=C(Oc1ccccc1/C=N\NC1=NS(=O)(=O)c2ccccc21)c1ccccc1 32123446 LMVOTNJOSVMEFO-HMAPJEAMSA-N 405.435 2.978 30 40 HFEB N#Cc1c(F)cccc1NCCNC(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O 48279560 LMTAMPPQNVHVKI-UHFFFAOYSA-N 416.762 2.760 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)cc2)cc1C 103899865 AGLPVVYBWCYDIA-NHFXJNLRSA-N 410.470 2.693 30 40 HFEB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc(CC#N)cc2)cc1 226057586 QQNZUHBWXABXHU-UHFFFAOYSA-N 401.488 2.801 30 40 HFEB CCOC(=O)[C@@H]1C[C@@H]2/C(=N/N(C)C)CCCC[C@@H]2N1S(=O)(=O)c1ccc(C)cc1 504301565 XMRLARJTWSRFHQ-OEXIEPBSSA-N 421.563 2.798 30 40 HFEB COc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3C#N)n2N)cc1 3399792 KFMJRWUWYGHSIG-UHFFFAOYSA-N 414.878 2.923 30 40 HFEB N#Cc1ccccc1NC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 25355098 NYCBHLMIJNGQRW-UHFFFAOYSA-N 420.878 2.877 30 40 HFEB Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2)c1 32502861 IWGGUBGFJPVOSC-QNWGQDPCSA-N 418.515 2.978 30 40 HFEB C=CCOc1ccc(-c2nc3s/c(=C/c4ccc(OC)c(OC)c4)c(=O)n3n2)cc1 33712886 SUEDNMLMAFUUAZ-CPNJWEJPSA-N 421.478 2.948 30 40 HFEB Cc1cc(C)n2nc(CCCNC(=O)c3[nH]c4c(c3C)C(=O)CCC4)c(C#N)c2n1 40088578 JKKUFNRUOZPSEC-UHFFFAOYSA-N 404.474 2.736 30 40 HFEB COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 101310963 ULINVURBAZNVTN-AUSANRGPSA-N 416.524 2.539 30 40 HFEB Cc1ccccc1N1/C(=N\C(=O)Cc2ccc(F)cc2)S[C@H]2CS(=O)(=O)C[C@H]21 101312081 QUQRGKHJZGFHOJ-SCQYRGFBSA-N 418.515 2.978 30 40 HFEB C[C@@H]1[C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CCC[C@H]1C 104254272 KJWHQLKNOOVRKN-GJYPPUQNSA-N 403.548 2.900 30 40 HFEB O=C(Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cccc1[N+](=O)[O-])c1ccco1 409408213 JIZMWMPSHFOBDE-MWDDYTRKSA-N 421.365 2.548 30 40 HFEB C[C@@]1(C#N)CCCN(C(=O)CN(CC(=O)N2CCC[C@@](C)(C#N)C2)c2ccccc2)C1 589714127 XVFZIOIYOLOBTQ-ZEQRLZLVSA-N 421.545 2.798 30 40 HFEB COc1ccc(N2/C(=N/C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 6804496 XPAKYDGYMHSJPD-GPASRXLFSA-N 408.545 2.877 30 40 HFEB CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 32504018 XJSYKIOABFBMNM-YKHTYXQRSA-N 400.953 2.983 30 40 HFEB CN(C)S(=O)(=O)c1ccc(NC(=O)[C@H](C#N)c2nc3ccccc3s2)cc1 69387716 BXXACOCNYQITCY-AWEZNQCLSA-N 400.485 2.792 30 40 HFEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)cc1 102484390 ORQQXLHBKBOREY-MRJHHRETSA-N 421.497 2.534 30 40 HFEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)cc1 102875947 FFYUVOJCNRJSPW-JBCNATCCSA-N 406.482 2.749 30 40 HFEB C=CCSc1nnc(NC(=O)CN(c2ccccc2CC)S(C)(=O)=O)s1 223460505 WSCKMBQZIGJFJD-UHFFFAOYSA-N 412.562 2.783 30 40 HFEB C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)o3)c(=O)n2[C@@H]1c1ccccc1 2106939 GFOSVANUCMFTKO-ITICKHJUSA-N 420.490 2.866 30 40 HFEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@H]1c1ccc(OC)cc1 6785216 MZZWGJRKXAALGO-YDJIHCHBSA-N 409.486 2.854 30 40 HFEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc(Br)c1O 100052262 QNEWOBXQZVZESB-AIXYQGQMSA-N 405.248 2.694 30 40 HFEB C[C@H](NC(=O)CN(C1CC1)S(=O)(=O)c1ccc(C#N)cc1)[C@@H]1C[C@@H]2CC[C@@H]1C2 102786988 PQCZBUHPKLUUPU-MCNSXXNHSA-N 401.532 2.652 30 40 HFEB Cc1nccc(N2CCC(OCC#CCN3CCN(c4ccccc4)CC3)CC2)n1 1889136222 KDXQSPIMWYXITI-UHFFFAOYSA-N 405.546 2.596 30 40 HFEB C#CCn1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c2ccccc21 2298138 MJUBGBHUWFIUKR-LICLKQGHSA-N 413.389 2.670 30 40 HFEB O=C1[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cc2c(cc1Br)OCO2 3117657 RUFGSPYMQCBMRA-HFPDIFEGSA-N 403.232 2.709 30 40 HFEB Oc1ccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)cc1 4491370 WRDJVKCIKYIANZ-LPYMAVHISA-N 409.425 2.743 30 40 HFEB C/C(=C\C(=O)c1c(O)c2ccccc2n(C)c1=O)Nc1ccccc1S(=O)(=O)O 5260564 UCJHKGUEOBRSFJ-VAWYXSNFSA-N 414.439 2.689 30 40 HFEB Cc1ccc(NC(=O)C[C@H]2S/C(=N/N=C/c3ccc(O)cc3O)NC2=O)c(C)c1 6566419 RIVRZJPEZIOPCH-LYUVJKPTSA-N 412.471 2.665 30 40 HFEB C=CCNC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 15609468 OIMZQSIAGSXODV-UHFFFAOYSA-N 413.499 2.639 30 40 HFEB CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 16740945 WITOUCMTRQHRRB-JVBYBSERSA-N 422.450 2.987 30 40 HFEB C=CCNC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 33592075 ZYUSSQIEJZTTNB-UHFFFAOYSA-N 424.906 2.855 30 40 HFEB C[C@@]1(c2ccccc2C(F)(F)F)NC(=O)N(CC(=O)NC2(C#N)CCCCC2)C1=O 48341750 JXSXRSGAWJSECB-SFHVURJKSA-N 422.407 2.815 30 40 HFEB N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl 101311918 YKYANFPRXLAOPT-SQOMMQFJSA-N 404.300 2.508 30 40 HFEB CC[C@H](C(=O)Nc1ccc(CC#N)cc1)N(c1cccc(OC)c1)S(C)(=O)=O 220617825 NHYVGIMKKLVXPV-LJQANCHMSA-N 401.488 2.945 30 40 HFEB C=CCSc1nnc(NC(=O)[C@@H](C)N(c2cccc(F)c2)S(C)(=O)=O)s1 223993501 JWAHIEASLFPBAJ-SNVBAGLBSA-N 416.525 2.749 30 40 HFEB C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(C(C)C)cc1 4291684 VFMAYHMGOATZJS-SFHVURJKSA-N 409.486 2.768 30 40 HFEB C[C@H](C(=O)NCC#Cc1cccc(C(F)(F)F)c1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 24506113 DDFILKZRIUBZLV-COXVUDFISA-N 404.388 2.513 30 40 HFEB COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc(Br)c1O 222245774 GLYSNSDSEJUSBR-HTIXVKOTSA-N 417.259 2.550 30 40 HFEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1N=Cc1ccc(I)cc1 408918985 RKRBOBLXHUJDDL-YZXKGSGOSA-N 418.234 2.678 30 40 HFEB CCOC(=O)c1nn(-c2ccc(OCC)cc2)c2nc(-c3ccco3)c(C#N)c(=O)n12 1016932 MLUKVXSTWPGBIQ-UHFFFAOYSA-N 419.397 2.587 30 40 HFEB CCN1C(=O)/C(=C/c2ccc(O)cc2O)S/C1=N/S(=O)(=O)c1cccs1 100974496 AFPACYFOTIZBQJ-PZLHKEIMSA-N 410.498 2.840 30 40 HFEB CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1 101104055 QSVLWDMYTHXSGI-BLCHQYFCSA-N 417.350 2.707 30 40 HFEB C=CCn1c(N)cc(=O)nc1S[C@H](CC)C(=O)Nc1ccc(C(=O)OCC)cc1 6224511 URNZIFIELBCSOM-OAHLLOKOSA-N 416.503 2.698 30 40 HFEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl 9243828 WQYPYONVBUROEM-FNZKRBGKSA-N 423.741 2.724 30 40 HFEB CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 32504025 RKZWEUWGSHBQRV-HZNIYADJSA-N 400.953 2.983 30 40 HFEB N#CC(CCN1CCN(CC(=O)NC2CC2)CC1)(c1ccccc1)c1ccccc1 97133561 UHZWNVXSNSIJTA-UHFFFAOYSA-N 402.542 2.783 30 40 HFEB C=CCSc1nnc(NC(=O)[C@@H](CC)N(c2ccccc2)S(C)(=O)=O)s1 224711275 RCCSKEKBXNYDEU-CYBMUJFWSA-N 412.562 3.000 30 40 HFEB CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3[C@@H](C)CC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 4743999 ZWFSSTRQQHGWAU-JIKNWKIHSA-N 418.530 2.598 30 40 HFEB O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccccc2)/C1=C(\O)c1ccc(F)cc1 5491452 GCNMYUKMRWPNLG-NHFXJNLRSA-N 410.445 2.580 30 40 HFEB C[C@H](OC(=O)CCCN1C(=O)c2ccccc2C1=O)C(=O)Nc1ccc(C#N)cc1 14248292 GRPQSSRLGYWVRG-AWEZNQCLSA-N 405.410 2.505 30 40 HFEB COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2C)c(OC)c1 18129059 INDVPPQTNMHVGF-LJQANCHMSA-N 413.426 2.929 30 40 HFEB COc1ccc(NC(=O)Cn2c(-c3ccc(C)cc3)ncc(C#N)c2=O)c(OC)c1 49006165 BWJDKVBYLIIFMG-UHFFFAOYSA-N 404.426 2.746 30 40 HFEB C=CCOc1ccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2C)S(C)(=O)=O)cc1 220031377 NNNOQPAKZRQBOU-UHFFFAOYSA-N 419.459 2.873 30 40 HFEB O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@H]2CC[C@H]1C2 245229249 RWJRVEMMXMVYRK-ZMJRXFRESA-N 404.557 2.515 30 40 HFEB O=C(/C(=C(/S)NCCN1CCOCC1)[n+]1ccccc1)c1ccc(Cl)s1 3294337 YZXQWSDUGGJJRH-UHFFFAOYSA-O 410.972 2.550 30 40 HFEB Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(C(F)(F)F)cc1)C1=C(CCCC1=O)N2 5887453 PGCPDPYONDNFHG-CQSZACIVSA-N 405.376 2.667 30 40 HFEB C=CCN(CCOc1ccc(OC)cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1 8935851 ZJSKKLKKKWYZNX-UHFFFAOYSA-N 404.488 2.909 30 40 HFEB Cc1cccc(/N=C2/S[C@H](C)CN2C(=O)CN2C(=O)NC3(CCCC3)C2=O)c1 23078557 MPDGIYKQTKPRNI-HFGXJBEUSA-N 400.504 2.811 30 40 HFEB C=C(CO)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1 3947515 ZJMLELXRQUXRIU-HBGVWJBISA-N 410.422 2.676 30 40 HFEB biogenic,in-vitro CCN1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NC2CCCCC2)CC1 4837095 ATPHBFUTLMAWRU-GOSISDBHSA-N 406.534 2.828 30 40 HFEB C=CCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(OC)c(Cl)c2)n(C)c1=O 4945148 RBOICCMOEPECRB-LBPRGKRZSA-N 415.881 2.533 30 40 HFEB C=CCn1c(SCC(=O)Nc2ccccc2C(N)=O)nnc1-c1ccccc1O 8391483 DVTLWAJZAGEQIJ-UHFFFAOYSA-N 409.471 2.666 30 40 HFEB CN1C(=O)C(=C2C[C@H](c3ccccc3)N(C3=CC(=O)CC(C)(C)C3)N2)C(=O)N(C)C1=O 9341684 LAYJGISAOUKVBS-GOSISDBHSA-N 422.485 2.516 30 40 HFEB C=CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3cccc(C)c3C)cc2C1=O 12812452 RXJFUWQLMRSZID-UHFFFAOYSA-N 405.454 2.796 30 40 HFEB COc1cc(NS(=O)(=O)c2ccc(N/C=C3/CCCCC3=O)cc2)nc(OC)n1 17952845 DVBHAUFRZBEAGP-SEYXRHQNSA-N 418.475 2.734 30 40 HFEB N#C[C@H](c1ccc2c(c1)OCO2)N1CCN([C@@H](C#N)c2ccc3c(c2)OCO3)CC1 22925070 MEILBWOCFJHMSA-HDICACEKSA-N 404.426 2.591 30 40 HFEB C#CCOc1ccc(CN2CCC[C@@H](c3ncccc3S(C)(=O)=O)C2)cc1OC 72394260 GEFPTAOEIHASEB-GOSISDBHSA-N 414.527 2.885 30 40 HFEB C=C(C)CN1C(=O)[C@]2(N[C@H](C)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccccc21 100162580 GZGMLSAYZDFQMJ-FAELBMERSA-N 415.493 2.598 30 40 HFEB CCN1C(=O)/C(=C/N/N=C\c2ccc(OC)cc2)c2cc(C3=NNC(=O)CC3)ccc21 100192213 FPKWWAUMCGUUQQ-HPYNNGOFSA-N 417.469 2.640 30 40 HFEB CN(C)c1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 101299852 DRZIYKYPTXVRQW-ZYGCFWSJSA-N 415.540 2.668 30 40 HFEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc(I)cc1 1529451191 RKRBOBLXHUJDDL-NNTZHCNHSA-N 418.234 2.678 30 40 HFEB CCC(CC)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1 5246524 JAGRPNCDBHGLMY-XZHYIPMRSA-N 412.552 2.901 30 40 HFEB COCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(OC)c(OC)c1 8914644 XKGFRTAGBBPPGZ-KRWDZBQOSA-N 403.456 2.990 30 40 HFEB C=CCOc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2c1c(=O)n(C)c(=O)n2C 18219373 ZFRADEHVPXXWKF-SFHVURJKSA-N 421.497 2.849 30 40 HFEB C=CCNC(=O)c1ccccc1NS(=O)(=O)c1cc(C(=O)OC)ccc1Cl 26533822 HYTOGODSDDTFCB-UHFFFAOYSA-N 408.863 2.843 30 40 HFEB CC(C)(C)OC(=O)N1CCCC[C@H]1/C(N)=N/OCC(=O)N1CCc2ccccc21 40158259 VWTJWXAFMUEUPC-KRWDZBQOSA-N 402.495 2.654 30 40 HFEB O=[N+]([O-])c1cc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCCC3)[nH]2)ccc1O 408728226 XGXVWDXMJLFLJU-FYJGNVAPSA-N 420.433 2.697 30 40 HFEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N3C[C@@H](C)C[C@H](C)C3)nnc12 3301674 WADDDWHZMMVAGC-GJZGRUSLSA-N 411.531 2.827 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)c(OC)c1 102738787 AIABZBFZVFXMJE-SELCWUDQSA-N 416.499 2.749 30 40 HFEB COC(=O)c1ccc(/N=C\[C@@H]2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)c(C)c1 408760692 DGQVJVQSJWHJDE-OLIBUNOHSA-N 409.467 2.856 30 40 HFEB COc1ccc(-n2nc(C(=O)O)c(/C=C\c3cccc(OC)c3)c(C#N)c2=O)cc1 409198333 CTDHDEHJOBMMGQ-WDZFZDKYSA-N 403.394 2.990 30 40 HFEB COc1ccc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccc(F)cc3F)S2)cc1 2630892 WGBXYFKHWVYXQL-YJCKXXIQSA-N 418.425 2.924 30 40 HFEB COc1ccc(N2/C(=N/C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 4476063 POBYGQBVMCBALO-BPNFLLTHSA-N 402.497 2.610 30 40 HFEB N#C[C@@H]1C(=O)N=C(N2CCc3ccccc3C2)NC12CCN(Cc1ccccc1)CC2 20636421 RLXBCLQCKCPOON-JOCHJYFZSA-N 413.525 2.705 30 40 HFEB C/C(O)=N\c1ccc2[nH]cc([C@H](C(=O)O)N3CCN(c4ncccc4C#N)CC3)c2c1 32096668 PNZWVCVEPIDPNN-HXUWFJFHSA-N 418.457 2.990 30 40 HFEB COC(=O)C1=C(C)N/C(=C/c2ccc(OCC(=O)Nc3ccc(OC)cc3)cc2)C1=O 100277326 NEDVJUJCSRVULQ-XDHOZWIPSA-N 422.437 2.673 30 40 HFEB CCCCc1ccc(N2/C(=N/C(=O)[C@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 105349525 CWTJIFQNPVKFBE-POYDUOAFSA-N 422.572 2.810 30 40 HFEB C=CCOc1ccc(NC(=O)CN(c2cccc(C(C)=O)c2)S(C)(=O)=O)cc1 408601655 BBWHJCUXHSIYDW-UHFFFAOYSA-N 402.472 2.859 30 40 HFEB O=C(COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1)NC[C@@H]1CCCO1 409185627 NOCLFOKLIGRTBG-QMFLXTPQSA-N 412.515 2.681 30 40 HFEB COc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCOCC2)cc1 2419703 UPQJWENECGCRIC-LJQANCHMSA-N 424.482 2.514 30 40 HFEB CCOc1ccc(/C=N/NS(=O)(=O)c2ccc(NC(C)=O)cc2)c(OCC)c1 2769679 LWRWOXZERGKXJT-DEDYPNTBSA-N 405.476 2.755 30 40 HFEB CCN1C(=O)/C(=C\N/N=C/c2ccc(OC)cc2)c2cc(C3=NNC(=O)CC3)ccc21 4785612 FPKWWAUMCGUUQQ-QYVOOFDOSA-N 417.469 2.640 30 40 HFEB O=C(C[C@@H]1S/C(=N/N=C/c2ccco2)NC1=O)Nc1ccc(Br)cc1 9329559 PWXHNQMYAUGBBZ-VVSAQIQQSA-N 421.276 2.992 30 40 HFEB Cc1ccc(C(=O)N[C@H](C(=O)OCC(=O)[C@H](C#N)c2nc(C)cs2)C(C)C)cc1 9534243 OYISRHLOTUVIBZ-WMZOPIPTSA-N 413.499 2.934 30 40 HFEB CC1(C)Cc2c(C#N)c(OCC(=O)N3CCOCC3)nc(-c3ccccc3)c2CO1 12322146 QGXUBMKLDWFVJA-UHFFFAOYSA-N 407.470 2.709 30 40 HFEB C=CCN1CCN(C(=O)[C@@H]2CCCO2)C[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O 19015326 BMCLLHIRKWSTPX-PKTZIBPZSA-N 419.525 2.943 30 40 HFEB C#CCOc1ccc(CN2CCN(c3ccccc3[C@H](O)c3nccn3C)CC2)cc1 19291338 IGEPZNBXDLOKMM-DEOSSOPVSA-N 416.525 2.836 30 40 HFEB Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)CCNC(=O)c2cccs2)c1 36774907 PVBCUKCIAVRLOL-UHFFFAOYSA-N 413.499 2.975 30 40 HFEB COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 101310965 ULINVURBAZNVTN-IVLCKQPMSA-N 416.524 2.539 30 40 HFEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Br)c(Br)o1 409409523 WBDOLXJPVQPJTJ-AGNRWKBWSA-N 414.053 2.946 30 40 HFEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1cc2c(cc1Br)OCO2 1529454192 BAAAPKQUDHVSEK-NOMPFNKBSA-N 415.243 2.565 30 40 HFEB N#CCOC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl 3352506 QERKKFFGZIMOFD-UHFFFAOYSA-N 419.890 2.531 30 40 HFEB C[C@H](/N=C(\O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)/C(O)=N/Cc1ccco1 5306548 HCYCHZDEMGGLOD-KBPBESRZSA-N 413.430 2.905 30 40 HFEB O=C(Cc1ccc(/N=C/c2ccccc2O)cc1)N[C@@H](C(=O)O)[C@H](O)c1ccccc1 5666731 JYZFIZWUQUAQIB-JPDUQLBUSA-N 418.449 2.988 30 40 HFEB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N(CCC#N)CCC#N)c2)C1 12620363 DXDWNGFGHJZVRN-CALCHBBNSA-N 402.520 2.623 30 40 HFEB COc1ccc(N2C(=O)C[C@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)cc1 13577397 RFFPHSMRBIWYPN-INIZCTEOSA-N 419.466 2.717 30 40 HFEB COc1cc(/C=N/N=C2/NC(=O)CS2)ccc1Oc1ccc([N+](=O)[O-])cc1C#N 16214982 JIBLNFJWBCXLCA-AWQFTUOYSA-N 411.399 2.820 30 40 HFEB CC(C)c1nc(N2CCN(C(=O)C(=O)N3CCCCC3)CC2)c(C#N)c2c1CCCC2 20649784 PEERDGQGXZXMHD-UHFFFAOYSA-N 423.561 2.617 30 40 HFEB CCc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 34886076 BKZGWWOATUYEKU-UHFFFAOYSA-N 401.488 2.737 30 40 HFEB CC1=C[C@@H]2/C=C(\C)CC[C@H](O)[C@H](O)/C=C/C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@H]3[C@H]1C 100060469 GCIKKGSNXSCKCP-KPFQRCRASA-N 401.547 2.933 30 40 HFEB biogenic,in-vitro CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@H]1c1ccc([N+](=O)[O-])cc1 102863943 MPXYJPKAGKFDLW-IBOXJLQUSA-N 401.444 2.640 30 40 HFEB CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Cl 409355907 FHRHCAHXWWWVFF-LBPRGKRZSA-N 415.833 2.968 30 40 HFEB C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)C(=O)NC1=S 634913 WECSMMSOGVAVAQ-CXUHLZMHSA-N 409.467 2.636 30 40 HFEB C=CCn1c(SCC(=O)NCCOC)nc2scc(-c3ccco3)c2c1=O 2629850 MIIHSDBXMKDZIL-UHFFFAOYSA-N 405.501 2.759 30 40 HFEB CN(C)c1ccc(N2/C(=N/C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 6669807 DRZIYKYPTXVRQW-MYLWSRITSA-N 415.540 2.668 30 40 HFEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1cccs1 9138752 IVYRNMKHAPYYJH-SFQUDFHCSA-N 410.477 2.513 30 40 HFEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@H]3c3cccc(O)c3)ccc2O1 13202713 ZLPSLOTYOYURAO-SPLOXXLWSA-N 422.481 2.856 30 40 HFEB COc1ccc(C(=O)/C=C2/Nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3NC2=O)c(OC)c1 20156440 REVZYQFRTWLSOG-MDWZMJQESA-N 414.330 2.651 30 40 HFEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OC)c1 33936340 QAMUWEZAPWJTKM-JLBUNGTFSA-N 413.470 2.871 30 40 HFEB C[C@@H](C(=O)NCC(F)(F)F)N(c1ccccc1)S(=O)(=O)c1ccc(C#N)cc1 49580990 CYBPZPUAEYIVJE-ZDUSSCGKSA-N 411.405 2.821 30 40 HFEB O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 101306391 SMJKNEGAJIZQIQ-XJUSPUEMSA-N 400.525 2.526 30 40 HFEB COc1ccc(CN2/C(=N\C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 101835857 PUTDCLIUUQUKDZ-ZYGCFWSJSA-N 422.572 2.873 30 40 HFEB CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@@H]1c1ccc([N+](=O)[O-])cc1 102863944 MPXYJPKAGKFDLW-UYTDBDHRSA-N 401.444 2.640 30 40 HFEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(O)c1 103993145 CUSJNBOADVLYLT-BIKSHUFOSA-N 409.438 2.784 30 40 HFEB NC(=S)N/N=C/c1ccc(OCC(=O)Nc2ccc(Br)cc2)cc1 408758862 SQPGSBVYWFWKND-DJKKODMXSA-N 407.293 2.634 30 40 HFEB C#CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)OCC)cc2)C1=O 408810650 PRMHAEAEZJRWQW-NBVRZTHBSA-N 418.405 2.542 30 40 HFEB CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(NS(C)(=O)=O)cc2)C[C@@H]1c1ccco1 812538 LLIGLHYTXFHWLO-APWZRJJASA-N 403.456 2.970 30 40 HFEB C=CCn1c(Cc2csc(NC(=O)CNC(=O)c3ccccc3)n2)n[nH]c1=S 12770888 JFIMMVWNHUQOCS-UHFFFAOYSA-N 414.516 2.542 30 40 HFEB C=CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(C(C)=O)cc3)cc2C1=O 14068261 DZOWIOHZYGGJFF-CQSZACIVSA-N 420.421 2.855 30 40 HFEB C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(C(=O)OC)cc4)c(=O)n3n2)cc1 16736419 FPGDSNSSMDDLKK-AQTBWJFISA-N 419.462 2.717 30 40 HFEB CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2 60016562 KEURSFRNGSKLLH-UHFFFAOYSA-N 422.573 2.781 30 40 HFEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc(Br)c1O 104533505 CQFHRQLXINQDBC-NIAHSISMSA-N 405.248 2.694 30 40 HFEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1cc2c(cc1Br)OCO2)[C@@H]1C[C@@H]31 1529454193 BAAAPKQUDHVSEK-NXYIXRPXSA-N 415.243 2.565 30 40 HFEB Cc1cncc(N2CCC(OCC#CCN3CCN(c4ccccc4)CC3)CC2)n1 1889136236 XEUGWPSBZDYJFY-UHFFFAOYSA-N 405.546 2.596 30 40 HFEB COc1cc(/C=N/Nc2cc(C)nc(NS(=O)(=O)c3ccccc3)n2)ccc1O 4142079 ODGHOPFWWZJINU-UDWIEESQSA-N 413.459 2.746 30 40 HFEB COc1ccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2)cc1 5244680 TWLBLUDLMOXFDY-HFJCDAHVSA-N 416.524 2.539 30 40 HFEB COc1ccccc1CN1/C(=N/C(=O)C2CCCCC2)S[C@@H]2CS(=O)(=O)C[C@@H]21 5323462 CZLDWRRISMTDSF-WLOXRLQYSA-N 422.572 2.873 30 40 HFEB CN(C)S(=O)(=O)c1cc(C(=O)OCc2cccc(C#N)c2)ccc1Br 11107997 PCDMKCQGINSMQR-UHFFFAOYSA-N 423.288 2.928 30 40 HFEB CC1(C)CCC[C@@](C)(C#CCN2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)O1 13653965 CESRXTHVAMEENM-URXFXBBRSA-N 412.530 2.712 30 40 HFEB C=CCN1C(=O)[C@]2(N[C@H](CC(C)C)[C@@H]3C(=O)N(CCCC)C(=O)[C@H]32)c2ccccc21 15306571 CCPFXTOFIDHMBG-QHYAIYAISA-N 409.530 2.834 30 40 HFEB C#CCNS(=O)(=O)c1cccc(C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c1 16227045 LGKGALZVDBWHKI-BZSISCHUSA-N 400.544 2.933 30 40 HFEB O=C(C[C@H]1NC(N/N=C/c2ccc(O)cc2)=NC1=O)Nc1ccc(Cl)cc1Cl 71280067 AVVURYSOJHVMAS-MNPVBQOISA-N 420.256 2.506 30 40 HFEB CCN1C(=O)/C(=C/N/N=C/c2ccc(OC)cc2)c2cc(C3=NNC(=O)CC3)ccc21 100192218 FPKWWAUMCGUUQQ-NHEPCLRSSA-N 417.469 2.640 30 40 HFEB CCN(CC(=O)Nc1cccc(C#N)c1)S(=O)(=O)c1ccc(Br)cc1 226054365 KNIMBWNWNGSVMS-UHFFFAOYSA-N 422.304 2.970 30 40 HFEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 5576835 KOYZHMXNVOGKAK-WOOAAIBNSA-N 409.442 2.968 30 40 HFEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl 9243827 WQYPYONVBUROEM-VFXRXHLTSA-N 423.741 2.724 30 40 HFEB O=C(Cc1ccc(F)cc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1 9487761 NDMPSFRILPXNJM-HEBPFEOISA-N 422.478 2.809 30 40 HFEB Cc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1C 22358347 YTKNJQYESCDPJE-UHFFFAOYSA-N 407.517 2.575 30 40 HFEB CCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 65742798 JZUOTTDVXIVTTR-RPPPWEFESA-N 418.530 2.743 30 40 HFEB in-vitro C/N=C(\NC)NCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 98089145 DQWCPMLQUQTZMJ-HXUWFJFHSA-N 424.501 2.553 30 40 HFEB CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1nn(-c2ccccc2)nc1C 7292687 TWEBKHIMJHHWKK-UHFFFAOYSA-N 411.443 2.625 30 40 HFEB CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1C1CCCC1)[C@H]1CCS(=O)(=O)C1 14242035 CYIQNTNDCADHND-KRWDZBQOSA-N 406.552 2.539 30 40 HFEB O=C(CCn1nc(O)ccc1=O)NC1(C#Cc2cnc3ccccc3c2)CCCCC1 19376251 GDBKATVUDHFZAB-UHFFFAOYSA-N 416.481 2.758 30 40 HFEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1)c1ccc(F)cc1 19898732 VBCYCDUTZHTKBJ-FQEVSTJZSA-N 410.445 2.736 30 40 HFEB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(C#N)c2)C1 260746568 SMWOXJVRPAWCKX-KRWDZBQOSA-N 413.499 2.915 30 40 HFEB CN(C)c1ncc(CN2CCC[C@H](c3csc(Nc4ccc(C#N)nc4)n3)C2)cn1 585295200 PQGWVXDYYNXPPH-INIZCTEOSA-N 420.546 3.389 30 40 HFEB CCOC(=O)[C@H]1C(=O)C=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1ccco1 812542 LLIGLHYTXFHWLO-QFBILLFUSA-N 403.456 2.970 30 40 HFEB CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2cc(OC)ccc2O)c([N+](=O)[O-])c1 9373196 XSEWYOBCKACVKI-XDHOZWIPSA-N 422.463 2.786 30 40 HFEB CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 9449191 PCKQUHNCGYSCAW-BREGNPSQSA-N 417.350 2.707 30 40 HFEB C#CCOc1ccc(CN2CCc3c(O)nc(-c4ccncc4)nc3C2)cc1OC 19550167 PRBCXUYMWAMVPX-UHFFFAOYSA-N 402.454 2.823 30 40 HFEB C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/O)[C@]1(O)CC[C@@H]2C1=COC(=O)C1 118917623 SLLODQQGCJRULY-JQUFRPTESA-N 419.518 2.507 30 40 HFEB C#CCOc1ccc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1 408565192 ITXYCNLRAXEHEN-KGSLCBSSSA-N 403.438 2.753 30 40 HFEB C=CCN(CC=C)C(=S)NC(=O)c1ccc(OC)c(I)c1 2136579 RSBOXTJJIOPXFS-UHFFFAOYSA-N 416.284 2.989 30 40 HFEB CC[C@]1(C)NC(=O)N(/N=C/c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)C1=O 3307815 DMULVTXYUSEFMD-MZYRPWKCSA-N 400.420 2.590 30 40 HFEB Cc1ccc2cc(C#N)c(N3CCCN(C(=S)NCCCN(C)C)CC3)nc2c1 12481324 CRWPLZXAAQIQKO-UHFFFAOYSA-N 410.591 2.753 30 40 HFEB C=CCNc1nnc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCCO3)s1 32747345 ZCYBIYCMZBGXED-UHFFFAOYSA-N 421.504 2.738 30 40 HFEB O=S1(=O)N=C(N(CCc2ccncc2)/N=C/c2ccccc2O)c2ccccc21 59417236 SFPIAGNWXKCYCT-HZHRSRAPSA-N 406.467 2.815 30 40 HFEB C=CCn1c(=O)c(C(=O)NCc2ccccc2F)c(O)c2cc(OC)c(OC)cc21 100643350 DJNLCOYDFNTUIB-UHFFFAOYSA-N 412.417 2.979 30 40 HFEB N#Cc1ccccc1NC(=O)COC(=O)c1cccc(I)c1 3435994 WSTATNVLJPXTLA-UHFFFAOYSA-N 406.179 2.958 30 40 HFEB COc1ccc(/C=N/N=C2/NC(=O)[C@H](CC(=O)Nc3ccc(OC)cc3)S2)cc1 6736421 RRYJIFTVDNHFQJ-RHLNUJDMSA-N 412.471 2.654 30 40 HFEB CCOC(=O)CSc1nnc(CN2C[C@@H](C)/C(=N\O)C[C@@H]2C)n1-c1ccccc1 22134183 XIOXNIZVZXFDPJ-FXIOFOBMSA-N 417.535 2.983 30 40 HFEB CC(C)(C)c1cc(NC(=O)Cn2cc([N+](=O)[O-])cc(C#N)c2=O)n(-c2ccccc2)n1 31757843 NSGPXMPLDORTJQ-UHFFFAOYSA-N 420.429 2.750 30 40 HFEB CN1/C(=C\C(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)C(C)(C)c2ccccc21 32738691 PUPWDPVCLPARQS-MTJSOVHGSA-N 417.465 2.889 30 40 HFEB CC(C)c1ccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 101302240 BWXIQQXZEJGNRO-ZUIHOSHSSA-N 424.544 2.666 30 40 HFEB COc1ccc(-n2nc(C(=O)O)c(/C=C\c3ccc(C(=O)O)cc3)c(C#N)c2=O)cc1 409204551 IQECRLVSAOLTSS-WCIBSUBMSA-N 417.377 2.680 30 40 HFEB N#CCOc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(C6CCCCC6)C(=O)[C@@H]45)[C@H]23)cc1 13557083 IUNIFLJASWBKTR-DJIXWYQQSA-N 419.481 2.892 30 40 HFEB C(=N\Nc1nc(N/N=C\c2ccccc2)nc(N2CCOCC2)n1)\c1ccccc1 30293516 SNZKYJCJBAGXJY-OZKZUFLSSA-N 402.462 2.600 30 40 HFEB CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C2C[C@@H]3CCC[C@H](C2)C3=O)cc1 40134658 VFWWTKOURKRPRI-QZHRZPGPSA-N 417.531 2.833 30 40 HFEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 101316898 SKZOQSCKAPYVMB-IPTRXNABSA-N 412.842 2.980 30 40 HFEB C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccccc1F)S(C)(=O)=O 220305644 QGZWCBWZCOHFDC-AWEZNQCLSA-N 419.478 2.535 30 40 HFEB O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@@H]1/C=N/Cc1ccccc1 408538274 ZUWVBUGTMGTEOP-PZUDMAOCSA-N 400.232 2.919 30 40 HFEB CC(C)(C)OC(=O)N1CCN([C@H](C(=O)O)c2c[nH]c3ccc(OCC#N)cc23)CC1 40286206 WRJQNINALACWEF-SFHVURJKSA-N 414.462 2.749 30 40 HFEB Cc1c(C(=O)NC(C)C)nnn1-c1cccc2c1CCN(c1ccc(C#N)cn1)C2 69947234 NMZHCOCLNYIXHR-UHFFFAOYSA-N 401.474 2.543 30 40 HFEB CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@]34O[C@H]4C[C@@]21C 118936643 QEBOBFQKUHEXGB-KXDYZAPXSA-N 402.487 2.513 30 40 HFEB C=CCc1cc(/C=N\Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc(OC)c1O 409201577 MSJQHUXHAHHQMX-HAHDFKILSA-N 423.521 2.961 30 40 HFEB Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccncc4)n(CC(C)C)c3nc12 9222235 MNPBKHNIUDMGJF-NHFJDJAPSA-N 412.453 2.621 30 40 HFEB COc1ccc(/C(C)=N\OCc2nc3c4c(C)c(C)n(CCO)c4ncn3n2)cc1 13624849 AOJPVQNHNURBSX-QFEZKATASA-N 408.462 2.638 30 40 HFEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(O)c2)cc1 20082968 XHRZDBXPLKGHAN-NRFANRHFSA-N 422.481 2.611 30 40 HFEB CCOC(=O)COc1ccc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OC 20196407 RKVFEAODGSZEIK-YDZHTSKRSA-N 402.447 2.778 30 40 HFEB COCc1c(C(=O)OCC(=O)N(CCC#N)CCC#N)sc2cccc(F)c12 22886483 BUCHQZZOYZQVCM-UHFFFAOYSA-N 403.435 3.000 30 40 HFEB COc1ccc(Br)cc1CCC(=O)N1CCc2[nH]c(=O)c(C#N)cc2C1 225681891 DYHOUBKCVSAZNF-UHFFFAOYSA-N 416.275 2.535 30 40 HFEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCc3ccc(C)cc3)nnc12 3307529 SFVAHIACRUUOQI-UHFFFAOYSA-N 419.510 2.947 30 40 HFEB C(=N/Nc1nc(N2CCCC2)nc(N2CCOCC2)n1)\c1cccc2ccccc12 5379823 OMHOLIBCKKHYCC-XQNSMLJCSA-N 403.490 2.908 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccc(Cl)cc2)cc1OC 11917655 LESGELDQYKVWDJ-SFHVURJKSA-N 417.845 2.928 30 40 HFEB COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC#N)c2)cc1Br 60332508 SNQIXCKMCDMTLV-UHFFFAOYSA-N 424.276 2.512 30 40 HFEB N#Cc1ccc(N2C[C@@H]3[C@H](CCN3S(=O)(=O)Cc3cccc(Cl)c3)C2)nc1 1889205945 CDZMOBHZWDPHOX-SJLPKXTDSA-N 402.907 2.647 30 40 HFEB CCOC(=O)c1sc(/N=C(\O)CN2CCC(O)(c3ccccn3)CC2)nc1C 19530710 HFNRWRIZCBFJJA-UHFFFAOYSA-N 404.492 2.595 30 40 HFEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC 102877835 PZXHHCXQUKJKGG-JBCNATCCSA-N 424.497 2.996 30 40 HFEB CC1=C[C@@H]2/C=C(\C)CC[C@H](O)[C@H](O)/C=C/C(=O)[C@]23C(=O)N[C@H](CC(C)C)[C@@H]3[C@H]1C 253388151 GCIKKGSNXSCKCP-ALYXGOQWSA-N 401.547 2.933 30 40 HFEB biogenic,in-vitro Cc1oc(-n2cccc2)c(C#N)c1C(=O)OCc1cccc(S(=O)(=O)N(C)C)c1 8312333 LCAUNYCWFYHSFA-UHFFFAOYSA-N 413.455 2.858 30 40 HFEB COc1ccc(/C=N/n2c(O)nc3c([nH]c4cc(OC)c(OC)cc43)c2=O)c(OC)c1 9088685 YZYVJKPIHFFQFZ-LSHDLFTRSA-N 424.413 2.500 30 40 HFEB COCCNc1oc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1C#N 12421206 SRLOOPLHQVZEOJ-UHFFFAOYSA-N 404.492 2.836 30 40 HFEB COc1ccc(OCCN2CCN(CCC(=O)Nc3ccccc3C#N)CC2)cc1 28883378 SQOQIGXODYDLRO-UHFFFAOYSA-N 408.502 2.592 30 40 HFEB Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccccc2)c1 32504713 VSJHDCJGOHITQZ-YTCPRFGJSA-N 414.552 2.835 30 40 HFEB CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F 32635005 NKFFFULCVZMTKU-LWPKIGSASA-N 421.313 2.600 30 40 HFEB N#Cc1c(CCCNC(=O)c2cnc3ccccc3n2)nn(-c2ccc(F)cc2)c1N 32914495 STPXVSUNWFVXMZ-UHFFFAOYSA-N 415.432 2.771 30 40 HFEB Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NCCc1nc2ccc(F)cc2[nH]1 72306678 HWUWVYFFQAYQDY-UHFFFAOYSA-N 405.437 2.525 30 40 HFEB COc1cc(/C(O)=N/S(=O)(=O)c2cncc(Br)c2)cc(OC)c1C 95377471 NPZJAXNADOJMPX-UHFFFAOYSA-N 415.265 2.863 30 40 HFEB N#C[C@H](C(=O)CNC(=O)CC1CCCC1)c1nc2sc3c(c2c(=O)[nH]1)CCCC3 95952857 FIVPBLJFTDBQLL-CQSZACIVSA-N 412.515 2.736 30 40 HFEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 101310913 ZEGLBVUTUCPPLZ-OOADYSHXSA-N 404.488 2.670 30 40 HFEB CCOC(=O)[C@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OC(C)C)C1 102698277 NPAPKFPTTBSRAE-HOTGVXAUSA-N 410.474 2.968 30 40 HFEB Cn1cc(-n2cc(C(=O)Nc3ccc(Oc4ccnc(C#N)c4)cc3)ccc2=O)cn1 573769023 IOUMSIYJORBSTR-UHFFFAOYSA-N 412.409 2.882 30 40 HFEB COc1ccc(N2/C(=N/C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl 6658459 PXBCYXZHSKNXFP-JSYSADPWSA-N 402.925 2.606 30 40 HFEB CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)N(CCC#N)c1ccc(F)cc1 9690809 FMYLKURCMPKKRB-ZHZULCJRSA-N 409.417 2.793 30 40 HFEB CC/C(=N\NS(=O)(=O)c1ccc2ccccc2c1)c1ccc(OCC(N)=O)cc1 17088897 FYVZKYORYQDTEZ-BSYVCWPDSA-N 411.483 2.797 30 40 HFEB CCNC(=O)/N=C(\NCCc1c[nH]c2ccc(OC)cc12)Nc1nc(C)cc(C)n1 18063605 KFCOPGPTCCLXKF-UHFFFAOYSA-N 409.494 2.913 30 40 HFEB CCN(CC)S(=O)(=O)c1nnc(/N=C(\O)c2cccc(Br)c2)s1 20486169 DFYDAMALJICHSY-UHFFFAOYSA-N 419.326 2.967 30 40 HFEB CC1(C)CCC[C@@](C)(C#CCN2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)O1 20624970 CESRXTHVAMEENM-QPPBQGQZSA-N 412.530 2.712 30 40 HFEB CN1CCO[C@H](CN(CCOc2ccccc2C#N)CCOc2ccccc2C#N)C1 69917708 CGWQWGJTYSFJOS-QFIPXVFZSA-N 420.513 2.520 30 40 HFEB COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc(O)cc4)c(=O)n32)cc1 408730966 XCJJXEBRKFNMBQ-PRWBYUBPSA-N 420.490 2.538 30 40 HFEB N#CC1CCN(C(=O)[C@@H]2CN(CC3CCOCC3)[C@H]3c4ccccc4OC[C@@H]23)CC1 1772595476 AFEOTQIPAHFSTC-GIWBLDEGSA-N 409.530 2.857 30 40 HFEB CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1 5246529 JAGRPNCDBHGLMY-NMQZXRHPSA-N 412.552 2.901 30 40 HFEB C=CCn1c(=O)c2c(nc3n(-c4ccc(C(F)(F)F)cc4)c(C)c(C)n23)n(C)c1=O 5251812 FYDUMEWVJJJGMH-UHFFFAOYSA-N 417.391 2.960 30 40 HFEB CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc[n+](C)c1 12408349 GYVKILVBSANRGK-PXNSSMCTSA-O 405.474 2.759 30 40 HFEB O=C(O)C[C@@H]1S/C(=N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)NC1=O 33499092 YIOVARZNHPSYCZ-VXSOZLBZSA-N 422.806 2.904 30 40 HFEB CCCCCCCOC[C@@H](O)CNCCNC[C@@H](O)COCCCCCCC 104060113 MOTRYGPIULYXRV-SZPZYZBQSA-N 404.636 2.861 30 40 HFEB CC(C)[C@@](C)(C#N)NC(=O)CSc1ccc(S(=O)(=O)N2CCCCCC2)cn1 7372834 FHLKTMWODAOSCX-LJQANCHMSA-N 424.592 2.793 30 40 HFEB N#Cc1ccccc1OCC(=O)NCc1nnc2c(Cl)cc(C(F)(F)F)cn12 36625370 SABSURIAOXNCNG-UHFFFAOYSA-N 409.755 2.968 30 40 HFEB C[C@@H](C(=O)Nc1ccc(C#N)cc1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 58161204 PDZKBJORSSFDLR-FYXHJSOBSA-N 424.526 2.504 30 40 HFEB CN(C)c1ccc(N2/C(=N\C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 102570338 DFSGCZVUNULZFM-XJUSPUEMSA-N 421.588 2.934 30 40 HFEB COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccco1 102738230 WJGWNXHJHUFVII-HVESIFNPSA-N 404.850 2.925 30 40 HFEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(O)c1 103993140 CUSJNBOADVLYLT-HHMRMRSTSA-N 409.438 2.784 30 40 HFEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2C(=O)N1/N=C/c1ccccc1I 222286462 GVEOHOQTPSOLTP-OEBGYDBDSA-N 406.223 2.822 30 40 HFEB C[C@@H](OC(=O)CCCN1C(=O)c2ccccc2C1=O)C(=O)Nc1ccc(C#N)cc1 14248290 GRPQSSRLGYWVRG-CQSZACIVSA-N 405.410 2.505 30 40 HFEB COc1ccccc1NC(=O)[C@@H]1[C@H](c2ccccc2)Nc2c(C#N)cnn2[C@@]1(C)O 72332754 TVRKPYGXKUYMKK-IPJJNNNSSA-N 403.442 2.850 30 40 HFEB Cc1ccc(CN2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 101301645 KZBUOBVAZPLXRD-QZDOXPCSSA-N 414.552 2.835 30 40 HFEB CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1OC 102568015 CBNMAHZYJUFWRY-WLLWXBRJSA-N 410.561 2.728 30 40 HFEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 409135423 QOOQBXUUIVJDSG-UHFFFAOYSA-N 421.906 2.661 30 40 HFEB Cc1cc(Nc2nc(C(=O)N3CCCC3)cs2)nc([C@@H]2CCCN(CC#N)C2)n1 585294810 VDLOKMNXYVZUNW-OAHLLOKOSA-N 411.535 2.924 30 40 HFEB COc1ccc(C(=O)CSc2sc3c(=O)[nH]c(O)nc3c2C#N)cc1OC 4987688 IKGLCTDQQJORSM-UHFFFAOYSA-N 403.441 2.554 30 40 HFEB CN(C)c1ccc(N2/C(=N/C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 5245930 DFSGCZVUNULZFM-HFJCDAHVSA-N 421.588 2.934 30 40 HFEB COc1cc(/C=N/Nc2ccccn2)cc(Br)c1OCC(=O)N(C)C 6247429 OLVGZXJCCKRSQA-KEBDBYFISA-N 407.268 2.766 30 40 HFEB N#CC1(NC(=O)CNc2ccc(S(=O)(=O)N3CCCCCC3)cc2)CCCC1 8160669 ZPEDUWMHCBWRKV-UHFFFAOYSA-N 404.536 2.616 30 40 HFEB Cn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccc(C#N)cc1 9328231 CLOWRNZLUJLIOA-UHFFFAOYSA-N 409.446 2.731 30 40 HFEB CCCCNC(=O)CN1CCN(c2cc(C)c(C#N)c3nc4ccccc4n23)CC1 25062993 CUZJAQKJYYYXNS-UHFFFAOYSA-N 404.518 2.706 30 40 HFEB COCc1nn2c(nnc3c(=O)n(CCS)ccc32)c1-c1ccc(Cl)cc1 40396080 XYVWMACKOAJEEO-UHFFFAOYSA-N 401.879 2.836 30 40 HFEB C=CCO/N=C(\CCCCCC(=O)OC)[C@H]1C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O 101271700 KRXZKBHXJURBMY-UFLIMNOESA-N 409.479 2.642 30 40 HFEB COc1cc2c(cc1OC)N(C1CSC1)C(=O)/C2=N\Nc1ccc(C(=O)O)cc1 223734560 QDMPOEXFHGTJJW-PYCFMQQDSA-N 413.455 2.680 30 40 HFEB Cc1cccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(C)CC2)c1 2401912 DFPHCQAJCQZJJV-HXUWFJFHSA-N 421.526 2.729 30 40 HFEB CCOc1ccc([C@H]2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCCN(C)C)cc1 6160286 AMJIRIXRKXUIBR-NHFXJNLRSA-N 409.486 2.854 30 40 HFEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl 9309615 LSWLKMNOQROKNJ-ONKBKDKFSA-N 412.842 2.980 30 40 HFEB C[C@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C(=O)NC1(C#N)CCCCC1 9336357 YRERPPFKPLAWMC-AWEZNQCLSA-N 422.514 2.932 30 40 HFEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(OC)c1O 12462819 BYVFWKVGCDRADH-WOJGMQOQSA-N 421.453 2.969 30 40 HFEB Cc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C/c3ccc4c(c3)OCO4)S2)cc1 13633033 SBJGJDKDCCCYDT-SXGWCWSVSA-N 402.453 2.673 30 40 HFEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)CC)cc1 14399587 JFTYUBDSLDKUTC-UHFFFAOYSA-N 401.488 2.641 30 40 HFEB N#Cc1ccccc1COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 18190776 HKFQHOWJCYJSNU-UHFFFAOYSA-N 420.874 2.590 30 40 HFEB CN/C(=N\c1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O 102436473 BPZPPPVSVLZJCT-MRXNPFEDSA-N 401.419 2.827 30 40 HFEB Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1cccc(F)c1 102750238 BBWILAKIMUTGIA-GHNGSUTGSA-N 400.454 2.539 30 40 HFEB O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@H]1C[C@H]2CC[C@H]1C2 245228973 KIYDPVNUNJVULQ-LZRMUXJJSA-N 418.584 2.905 30 40 HFEB CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1OC 5324522 CBNMAHZYJUFWRY-LPYRORPOSA-N 410.561 2.728 30 40 HFEB C=CCN1C(=O)c2ccc(C(=O)NCC(=O)Nc3c(C)cc(C)cc3C)cc2C1=O 14941407 NYWZAHCBHZADSX-UHFFFAOYSA-N 405.454 2.762 30 40 HFEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn(CCCO)c(=N)c32)cc1 101098845 JRLUOQRCBNOAFK-SFHVURJKSA-N 409.486 2.921 30 40 HFEB COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc(O)cc4)c(=O)n32)cc1 408730968 XCJJXEBRKFNMBQ-SRKIZSPNSA-N 420.490 2.538 30 40 HFEB C=C(C)Cn1c(=O)c2c(nc3n2[C@H](C)C(C)=NN3Cc2ccccc2F)n(C)c1=O 8706130 GEGYNZYTUWVYNS-CQSZACIVSA-N 410.453 2.569 30 40 HFEB COc1ccc(CN2/C(=N/C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 15894508 PUTDCLIUUQUKDZ-HFJCDAHVSA-N 422.572 2.873 30 40 HFEB CN/C(=N\c1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O 18067988 BPZPPPVSVLZJCT-INIZCTEOSA-N 401.419 2.827 30 40 HFEB COc1ccc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)cc1OC 13568720 XLXIVFCIUMDJBS-UHFFFAOYSA-N 417.468 2.915 30 40 HFEB C=CCN1CCN(C(=O)[C@@H]2CCCO2)C[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O 19015330 BMCLLHIRKWSTPX-GOTSBHOMSA-N 419.525 2.943 30 40 HFEB C=CCN1CCN([C@@H](c2cc(OC)ccc2OC)c2nnnn2CCC(C)C)CC1 19446977 AGHPXRNNSXATGH-NRFANRHFSA-N 414.554 2.629 30 40 HFEB Cc1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCN(C)C)o1 20219501 PYSOUIWBIPMPOH-IBGZPJMESA-N 408.458 2.684 30 40 HFEB Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccccc2)cc1 32504720 KWDDQKAUXPGSGY-QSDHIIRHSA-N 414.552 2.835 30 40 HFEB COc1cc(/C=N\N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc(Br)c1O 100199333 GLYSNSDSEJUSBR-ZFAYUMMQSA-N 417.259 2.550 30 40 HFEB CC[C@H](C(=O)Nc1ccc(CC#N)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222520387 CPFUIAPZWLOYLY-GOSISDBHSA-N 416.459 2.844 30 40 HFEB CCOC(=O)Cn1c(C)c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc21 254404443 HNXJPXGNDZCVGD-LATRNWQMSA-N 405.454 2.654 30 40 HFEB COc1cccc(N2/C(=N/C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 4476066 UAVUGLZLAAJSEN-GPASRXLFSA-N 402.497 2.610 30 40 HFEB COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccccc4)c(=O)n32)cc1 4523630 DOQIMLKOKOSJRX-YMFQVDJJSA-N 404.491 2.833 30 40 HFEB C=CCN1C(=O)NC(=O)/C(=C\c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C1=O 15008706 NFQKVQHZKLUCOB-CPNJWEJPSA-N 419.437 2.660 30 40 HFEB C=CCn1c(SCC(=O)N2CCN(c3ccccn3)CC2)nnc1-c1ccoc1C 18406233 FQZWIMUNDJELEB-UHFFFAOYSA-N 424.530 2.868 30 40 HFEB C=CCn1c(=S)sc2c(=O)n(CC(=O)[C@@H](C#N)c3nc(C)cs3)cnc21 23106924 LBKUMECUWJDKPB-SNVBAGLBSA-N 403.514 2.816 30 40 HFEB Cc1oc(-c2nc(C#N)c(N3CCCCCC3)o2)cc1S(=O)(=O)N1CCOCC1 40266341 ZGMHSEBZCOWYFR-UHFFFAOYSA-N 420.491 2.516 30 40 HFEB COc1ccccc1N1/C(=N\C(=O)c2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101306780 MVPAXPYBSRXKFZ-RHRUAYILSA-N 402.497 2.610 30 40 HFEB CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)c2cccc(N(C)C)c2)cc1 102787699 DOEUDRFKWWRGIM-ZBJSNUHESA-N 400.504 2.818 30 40 HFEB CCO/C(O)=C(/[N+]#N)C(=O)Nc1cnn(-c2ccccc2)c(=O)c1Br 136492710 REOFTCUYZDAMHN-UHFFFAOYSA-O 407.204 2.550 30 40 HFEB O=C1N(C[C@@H]2CO2)[C@@H](c2ccccc2)N2C(=O)N(C[C@@H]3CO3)[C@H](c3ccccc3)N12 4728702 JNKSXJHURXOFMG-WTGUMLROSA-N 406.442 2.572 30 40 HFEB COC(=O)COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1Br 4739600 NVEFMWLVVPOBJK-CNHKJKLMSA-N 409.196 2.750 30 40 HFEB C/C(=N\N=C1/NC(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S1)c1ccc(O)cc1 4872083 OQWCUWQQJUGXIA-IMQYADFFSA-N 400.435 2.872 30 40 HFEB O=C(Cc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1 5245175 DELVCKXWRIXGFZ-WFJJUKAGSA-N 404.488 2.670 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccco2)cc1Cl 5799889 FNIRLHVWCCSWRD-HVESIFNPSA-N 404.850 2.925 30 40 HFEB CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccs1 6412333 WCNYJIXSGRXONZ-GHNGSUTGSA-N 414.483 2.503 30 40 HFEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1 9451094 KILDNONXOQANBS-WAEFHBFHSA-N 416.524 2.887 30 40 HFEB CN(C)S(=O)(=O)c1cc(C(=O)Nc2ccc(C#N)cc2)ccc1Br 15595257 UNRYLHVCLZODKL-UHFFFAOYSA-N 408.277 2.823 30 40 HFEB C#CCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cccc(Cl)c21 100893745 LLSNGECAPYUCGX-XDOYNYLZSA-N 409.854 2.713 30 40 HFEB C=CCNC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccc(Cl)cc2)c1=N 101259916 YGDCTVVBXXRHRK-UHFFFAOYSA-N 419.872 2.746 30 40 HFEB CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1 101300203 YALBQUNRRKSQPX-YTLYVFJMSA-N 409.577 2.790 30 40 HFEB CCOc1ccccc1[C@@H]1C2=C(Nc3c1c(=O)[nH]c(=O)n3C)c1ccccc1C2=O 3646303 ARCUGRPSXCMWBC-MRXNPFEDSA-N 401.422 2.637 30 40 HFEB N#Cc1ccccc1S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1 9130410 FRBWFWXESFKDSO-UHFFFAOYSA-N 423.454 2.526 30 40 HFEB C=CCOc1ccccc1CN1CCc2c(nc(N3C[C@H](C)O[C@@H](C)C3)[nH]c2=O)C1 72347307 OALNIHBRNXDDHA-IRXDYDNUSA-N 410.518 2.507 30 40 HFEB CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C2C[C@@H]3CCC[C@@H](C2)C3=O)cc1 102787782 VFWWTKOURKRPRI-WFJSBRMJSA-N 417.531 2.833 30 40 HFEB O=[N+]([O-])c1ccc(N/N=C/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1 104263852 ZJFKDRQLHABQHQ-IAGONARPSA-N 418.282 2.815 30 40 HFEB O=C1/C(=C\c2ccccc2)CC/C1=C1/NCCN1[C@@H]1CC(=O)N(c2ccccc2)C1=O 105772661 JWXWXPJOKQLGIQ-SLRVAOGPSA-N 413.477 2.882 30 40 HFEB C=CCNC(=O)[C@]1(Cc2ccc(-c3cccnc3)cc2)CN(C(=O)[C@@H]2C[C@@H]2C)CCO1 253591354 MNBUSEMZFWDTOZ-FKRCVWNDSA-N 419.525 2.847 30 40 HFEB Cc1csc([C@H](C#N)C(=O)COC(=O)[C@@H](C)NC(=O)c2ccccc2Cl)n1 6606094 SIRQHOSVVSJMOJ-DGCLKSJQSA-N 405.863 2.643 30 40 HFEB Cc1ccc(-c2noc(CN3CCN(C(=O)COc4ccc(C#N)cc4)CC3)n2)cc1 12760261 HWXHUKOMEZDWSM-UHFFFAOYSA-N 417.469 2.640 30 40 HFEB CCOC(=O)c1sc2nc(C)nc(N(C)CCCc3n[nH]c(N)c3C#N)c2c1C 15113737 FKSLJEXMKPIKGN-UHFFFAOYSA-N 413.507 2.731 30 40 HFEB O=[N+]([O-])c1cc(/C=N\NC(=S)NC[C@@H]2CCCO2)ccc1Sc1ncccn1 34859513 NVJLVEBXMSVACY-GMECJLQCSA-N 418.504 2.513 30 40 HFEB N#Cc1cc2c(nc1N1CCN(c3ccc(Br)cn3)CC1)CCOC2 2298042983 MVECYRUSLKDLOX-UHFFFAOYSA-N 400.280 2.510 30 40 HFEB Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/N=C2\NC(=O)CS2)cc1Cl 3175822 DVGAYSLRDVXQEL-DJKKODMXSA-N 423.903 2.969 30 40 HFEB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(CCC#N)c1ccccc1 5504817 ZRIZGZLRMHTHNG-UHFFFAOYSA-N 413.499 2.576 30 40 HFEB CCOC(=O)c1sc(N)c(C#N)c1CSc1nnnn1-c1ccc(C)cc1 8282751 SQOZNRGTRIOMDG-UHFFFAOYSA-N 400.489 2.955 30 40 HFEB O=C(Cc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F 8994690 IIMHMXXKBCBRDS-HJBZLIQNSA-N 422.478 2.809 30 40 HFEB COC(=O)c1ccc(/C=C2\Oc3cc(OC(=O)N4CCOCC4)ccc3C2=O)cc1 13758514 MUNYVYKOCKCCKM-UNOMPAQXSA-N 409.394 2.920 30 40 HFEB O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc2c(c1)OCO2 19880377 DOTKSMNGYIZNKK-IBGZPJMESA-N 409.394 2.858 30 40 HFEB COc1cccc(N2C[C@@H](C(=O)N(CCN(C)C)Cc3ccc(C#N)cc3)CC2=O)c1 32931302 QAIUTXYCPHFGBZ-FQEVSTJZSA-N 420.513 2.510 30 40 HFEB O=C1C(Sc2nc[nH]n2)=C/C(=N/S(=O)(=O)c2ccc(F)cc2)c2ccccc21 100919008 JADSNXHISTZFIS-HAHDFKILSA-N 414.443 2.994 30 40 HFEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2 101309727 XLRMKQDJFIIIPJ-NKHGSCJASA-N 422.547 2.654 30 40 HFEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)s1 102877497 YQUTYVDPIAENPI-IBOXJLQUSA-N 400.504 2.528 30 40 HFEB N#Cc1ccc(OCC(=O)N2N=C(c3ccc(F)cc3)C[C@@]2(O)C(F)(F)F)cc1 408563614 QEERNENPYMPFKF-GOSISDBHSA-N 407.323 2.964 30 40 HFEB Cc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)cc1 12551647 LKZKDMQHHOKQSI-FOKLQQMPSA-N 422.876 2.879 30 40 HFEB COc1ccc(OC)c([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)c1 20263319 KAYIWPDLCSWZBX-LJQANCHMSA-N 414.458 2.827 30 40 HFEB COC(=O)[C@@H]1/C(=N/Nc2ccccc2)C[C@@](C)(O)[C@@H](C(=O)OC)[C@H]1c1ccccc1 35323709 FNQSYUISCOHNER-RQPMSLAJSA-N 410.470 2.971 30 40 HFEB CC(=O)NC1(/C(N)=N/OCC(=O)N[C@@H]2CCCc3ccccc32)CCCCCC1 57996422 XGTYWLXZBLNFFW-LJQANCHMSA-N 400.523 2.698 30 40 HFEB C[C@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2CCN(C)CC2)[C@H](C)C1 59490001 KVOZOKHNJRRHAW-LSDHHAIUSA-N 423.539 2.897 30 40 HFEB CCOC(=O)C1CCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@@H]5[C@@H]32)CC1 100771869 WNPHQPQTIHYUDG-CFGLKNKUSA-N 405.535 2.787 30 40 HFEB biogenic O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 101300564 LCLJQHGMBXBOBJ-XWGOGYMWSA-N 422.478 2.809 30 40 HFEB Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccco1 102517986 UVMUFQDKFBMGLL-ZMESVYRVSA-N 408.458 2.609 30 40 HFEB C=CCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OC)c(Cl)c2)cc1 408551877 JJNFUWDQUUGZAC-UHFFFAOYSA-N 410.879 2.830 30 40 HFEB C#CCOc1c(Cl)cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OC 409144899 POADNNIRQJGKKT-MRXNPFEDSA-N 417.845 2.825 30 40 HFEB CCOC(=O)c1ccc2c(c1)[n+](CC(=O)c1ccc3c(c1)NC(=O)CO3)c(C)n2CC 3362835 DQOTXTYEZQOGQR-UHFFFAOYSA-O 422.461 2.648 30 40 HFEB C=CCNC(=S)Nc1cccc(NC(=O)C[C@H](NCc2ccccc2)C(=O)O)c1 5258968 YOEMNRUTKZHMNK-SFHVURJKSA-N 412.515 2.731 30 40 HFEB Cc1nnc(S)n1/N=C/c1cc(Br)c(O)c(Br)c1O 8779077 SMNMBBUKLLJTET-QLKAYGNNSA-N 408.075 2.694 30 40 HFEB CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 9159618 BTWYQMBYOICNAT-RGHHBTPQSA-N 417.350 2.851 30 40 HFEB CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc(Cl)c1O 13147405 ROCPNBZZAAHRMU-ZXLZKYRFSA-N 407.850 2.700 30 40 HFEB Cc1nc(C#N)c(N2CCN(C(=O)CN(C)[C@H](C)c3ccc(Cl)cc3)CC2)o1 29719567 WGWCYCGRZFSMCP-CQSZACIVSA-N 401.898 2.850 30 40 HFEB Cc1cccc(-n2ccnc2SCC(=O)N2CCN(c3oc(C)nc3C#N)CC2)c1 31529697 BRKQSBJKZIWWNX-UHFFFAOYSA-N 422.514 2.790 30 40 HFEB Cc1ccc(C)c([C@@H]2NC(=O)N(CC(=O)Nc3cccc(C#N)c3)C3=C2C(=O)OC3)c1 67288884 LLYMFQAPKIKVFI-NRFANRHFSA-N 416.437 2.691 30 40 HFEB CCOC(=O)Oc1ccc2c3c1O[C@H]1C(=O)C=C[C@@H]4[C@H](C2)N(C(=O)OCC)CC[C@@]341 100393379 OIMGGBNBEIKFKD-BFSXNFSYSA-N 413.426 2.763 30 40 HFEB biogenic,in-vitro COc1cccc(N2/C(=N\C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 102402815 ODPOGYDJSRJLEH-YTLYVFJMSA-N 408.545 2.877 30 40 HFEB N/N=C(\c1nc2ccc([N+](=O)[O-])cc2nc1O)[C@H](O)c1ccc(Cl)c(Cl)c1 102952165 DEXILZZODLBGCW-IKMPRTQCSA-N 408.201 2.947 30 40 HFEB C=CCOc1ccc([C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC 408569606 JUOKKZJSWWOWEI-KUBZRAOGSA-N 409.442 2.828 30 40 HFEB CCc1ccc(NC(=O)[C@@H]2CC(=O)N=C(N/N=C/c3ccc4c(c3)OCO4)S2)cc1 2353920 IOOLUPGAKCCESB-QPHXDFOYSA-N 424.482 2.928 30 40 HFEB C=CCn1c(N)cc(=O)nc1S[C@@H](CC)C(=O)Nc1ccc(C(=O)OCC)cc1 6223952 URNZIFIELBCSOM-HNNXBMFYSA-N 416.503 2.698 30 40 HFEB C[C@H](NC(=O)Cn1c(=O)c(C#N)c2n(c1=O)CCCCC2)c1ccc2ccccc2c1 14242608 INMLPLPQNXECBW-INIZCTEOSA-N 416.481 2.639 30 40 HFEB Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2ccc(C#N)cc2)n1N 18763680 UEYRGGMVXBELTJ-UHFFFAOYSA-N 408.487 2.790 30 40 HFEB N#Cc1ccc(OC[C@H](O)CN2CCCC[C@@H]2C(=O)Nc2ccc3c(c2)CCO3)cc1 72293985 WPGYMFSICFGOTR-IFMALSPDSA-N 421.497 2.726 30 40 HFEB CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C2C[C@H]3CCC[C@H](C2)C3=O)cc1 105464922 VFWWTKOURKRPRI-KCYHKGEQSA-N 417.531 2.833 30 40 HFEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OC 409405157 MSLUNDCOWFODSO-GVAFMPQTSA-N 419.275 2.997 30 40 HFEB COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@@H](c2ccc(OC)cc2)N2NN=NC2=N1 626115 OHINMICTUOLFPX-GOSISDBHSA-N 405.414 2.912 30 40 HFEB C/C(=N\N=C1\NC(=O)C[C@H](C(=O)Nc2cccc(C(=O)O)c2)S1)c1ccccc1 4996756 DKHCFIFKSPMIOW-PLVXZXGYSA-N 410.455 2.725 30 40 HFEB NC(=S)N/N=C/c1ccc(Sc2nnc(-c3ccccc3)o2)c([N+](=O)[O-])c1 16493618 PAYKEYWZTRAAJB-GIJQJNRQSA-N 400.445 2.963 30 40 HFEB N#Cc1c(CCCNC(=O)Cc2ccc([N+](=O)[O-])cc2)nn(-c2ccccc2)c1N 33040521 YWOMNIJAJRRVKE-UHFFFAOYSA-N 404.430 2.526 30 40 HFEB C=CCN1C(=O)CSc2cnn(CC(=O)Nc3ccccc3C(F)(F)F)c(=O)c21 49006580 FCTUWXFNMVAFKG-UHFFFAOYSA-N 424.404 2.526 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)c(OC)c1 102745389 CZSBXSASPVTRKV-WOOAAIBNSA-N 414.458 2.670 30 40 HFEB CCN(CC)CCNC1=N/C(=C\C=C/C=N\N(C)C(=S)SC)C(C)=NN1C 104221044 HNKZFUVSYRTEPF-JPYULTFVSA-N 409.629 2.601 30 40 HFEB CCOC(=O)c1nn(-c2ccc(F)cc2)c2nc(-c3ccccc3)c(C#N)c(=O)n12 1016885 OPONVQFNRGRCJP-UHFFFAOYSA-N 403.373 2.735 30 40 HFEB COc1ccc2[nH]c3c(=O)n(/N=C/c4cc(OC)c(OC)cc4OC)c(O)nc3c2c1 8914151 BOKYIEXIVPVQPW-LSHDLFTRSA-N 424.413 2.500 30 40 HFEB O=C(Cc1ccc(F)cc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F 9187525 XNIRJZDDCYCENJ-AWBIDYJKSA-N 422.478 2.809 30 40 HFEB N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)oc1NC[C@H]1CCCO1 12421089 ULOMEJSZHJADIF-MRXNPFEDSA-N 416.503 2.979 30 40 HFEB O=C1CCCC2=C1[C@H](c1cccc(Cl)c1)c1c(nc(N3CCOCC3)[nH]c1=O)N2 20673848 WPKYVRVMERNHTP-INIZCTEOSA-N 412.877 2.824 30 40 HFEB CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H]3C[C@]12[C@H](O)O3 77270718 JUHQUIOIVOVZQG-KCDUJHNQSA-N 402.487 2.574 30 40 HFEB in-vitro COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(O)c(OC)c1 5045091 VRQZPGHULBWHEB-LJQANCHMSA-N 413.426 2.634 30 40 HFEB CCS(=O)(=O)c1ccccc1C(=O)Nc1sc2c(c1C#N)CCN(C(C)=O)C2 5240980 QRFJUIAVESOSQD-UHFFFAOYSA-N 417.512 2.570 30 40 HFEB C[C@H](Nc1cccc(S(=O)(=O)N2CCCC2)c1)C(=O)Nc1sccc1C#N 24829548 GENPTAUMKQEZSE-ZDUSSCGKSA-N 404.517 2.843 30 40 HFEB COc1ccc(C(=O)NCC(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)cc1 102395593 BNAPRLJJCOCAJK-FYJGNVAPSA-N 422.481 2.849 30 40 HFEB O=C1C(=O)N(CCO)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccccc1 102801195 DCMUIOBAPQIHIU-UYTDBDHRSA-N 402.244 2.863 30 40 HFEB CCOC(=O)[C@]1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(C)cc1 242543487 KBOSWTUQJDJAMR-SFHLNBCPSA-N 413.451 2.737 30 40 HFEB C=CCO/N=C(\CCCCCC(=O)OC)[C@@H]1C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O 101271702 KRXZKBHXJURBMY-BNKSZWPGSA-N 409.479 2.642 30 40 HFEB CCOc1c(Br)cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1OC 104044780 QCMLIDUGYAJCPR-BLGMEHLJSA-N 419.275 2.997 30 40 HFEB C#CCOc1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OCC 408563401 AIIBSRQUIBKIJO-YTJPUZGESA-N 421.453 2.619 30 40 HFEB C=CCN1C(=O)c2ccc(C(=O)OCc3cc([N+](=O)[O-])cc4c3OCOC4)cc2C1=O 3568917 AOGOQGKMXOATES-UHFFFAOYSA-N 424.365 2.600 30 40 HFEB CCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(N(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2 4248281 QCJCINCFZJLOCL-KRWDZBQOSA-N 408.502 2.823 30 40 HFEB C/C(=N\NC(=N)S[C@@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O)c1ccccc1 4314621 BBSMNOPQWGYZGZ-SVZNOHIVSA-N 411.443 2.908 30 40 HFEB CCOc1ccc(/C=N/Nc2nnc(N/N=C/c3ccc(OCC)cc3)n2N)cc1 4680665 WOHLUPLTSQEFMQ-MSKUYSOUSA-N 408.466 2.681 30 40 HFEB CC1(C)CC(=O)C2=C(C1)O[C@@]1(C)[C@H]([N+](=O)[O-])CS(=O)(=O)[C@H]1[C@H]2c1ccccc1 5302875 SOSIPSNVMAZTPY-JMVFIXPQSA-N 405.472 2.645 30 40 HFEB CSc1ccc(/C=N/OC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 14074993 DSWZUVJNELMSNY-XSFVSMFZSA-N 420.512 2.620 30 40 HFEB C#CCOc1c(I)cc(C=O)cc1I 16136151 JXRKIQIYZBNKDW-UHFFFAOYSA-N 411.964 2.720 30 40 HFEB COc1ccc(CN/N=C/c2cc(Cl)c(OCC(=O)O)c(OC)c2)cc1OC 20195798 QQWCYIFXOCHXBG-LSHDLFTRSA-N 408.838 2.953 30 40 HFEB CN(C)/C=C/c1c(C#N)c(=O)ncn1CCNc1ncc(C(F)(F)F)cc1Cl 20218870 RJTHHWBHBOJOCW-HWKANZROSA-N 412.803 2.827 30 40 HFEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCO)cc1OC 102801820 FCERCJZGZAIOGI-SELCWUDQSA-N 417.845 2.771 30 40 HFEB COc1cccc(C2=NN(C(=O)COc3ccccc3C#N)[C@](O)(C(F)(F)F)C2)c1 408563142 IUCPMORYFPOBMN-LJQANCHMSA-N 419.359 2.833 30 40 HFEB C=CCNC(=O)c1c(N)n(/N=C/c2cccc(OC)c2)c2nc3ccccc3nc12 2415446 GRLCZOWBKTXKPU-DHRITJCHSA-N 400.442 2.973 30 40 HFEB COc1ccc(Cl)cc1N1/C(=N\C(=O)C(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 100937811 NRDMTUIVLKIOAZ-JFYLHOEJSA-N 402.925 2.606 30 40 HFEB CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@]34O[C@@H]4C[C@@]21C 118936641 QEBOBFQKUHEXGB-MWJPOEIKSA-N 402.487 2.513 30 40 HFEB N#CCN1CCC[C@@H]1c1ccnc(Nc2nc(C(=O)NCc3ccncc3)cs2)n1 585294581 SBCREHSZQWKUKJ-QGZVFWFLSA-N 420.502 2.662 30 40 HFEB COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(CCN(C)C)c4ncn3n2)cc1 6764285 BEZDBGNMRLLVMN-WYMPLXKRSA-N 421.505 2.817 30 40 HFEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(O)c(OC)c1 8996971 HSHFEEBZRJYAKM-GOSISDBHSA-N 401.415 2.917 30 40 HFEB CCOC(=O)C1CCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@@H]32)CC1 12885406 FYSKYOJRRBPEMJ-LNCDVKKLSA-N 405.535 2.789 30 40 HFEB biogenic COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(CC#N)cc1)S(C)(=O)=O 20237323 JMARENITFKHTPJ-UHFFFAOYSA-N 407.879 2.819 30 40 HFEB CC(=O)O[C@H]1C[C@H]2C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@H]2[C@@]12CO2 31164233 PHHROXLDZHUIGO-BXLRBYEISA-N 424.490 2.742 30 40 HFEB biogenic,in-vitro COC(=O)[C@H]1[C@@H](c2ccccc2)[C@@H](C(=O)OC)/C(=N/Nc2ccccc2)C[C@]1(C)O 35323700 FNQSYUISCOHNER-TWWSCJCMSA-N 410.470 2.971 30 40 HFEB C[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccccc2)C[C@@H](C)O1 59522941 CILITYDHBXITKN-WQWSMTKPSA-N 418.475 2.839 30 40 HFEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccn2)cc1 102711377 XEQKDFYQAIDKGN-YDJIHCHBSA-N 409.486 2.852 30 40 HFEB O=C1C(=O)N(CCOCCO)[C@H](c2ccccc2Cl)/C1=C(\O)c1cccs1 102889341 OHHQGWOBQOSOLG-IBOXJLQUSA-N 407.875 2.832 30 40 HFEB CC[C@H](C)N(C(=O)CSc1nc(C)c(C)c(C)c1C#N)[C@H]1CCS(=O)(=O)C1 5089327 JPMNSYMYLYNRKP-LRDDRELGSA-N 409.577 2.785 30 40 HFEB COc1ccc(N2/C(=N/C(=O)Cc3cccs3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 9580314 MXDMKNDWVVCBHO-LHANULRTSA-N 422.553 2.601 30 40 HFEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1 13555394 KILDNONXOQANBS-DIEJKUKLSA-N 416.524 2.887 30 40 HFEB COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H](C)O)c1 18083003 VKIGSOLUEUBDGP-VLIAUNLRSA-N 411.454 2.971 30 40 HFEB COC(=O)[C@@H](CC(C)C)NC(=O)CSc1nc(O)c(C#N)c(-c2ccccc2)n1 18136961 AKPKVAZBSUXKSJ-OAHLLOKOSA-N 414.487 2.517 30 40 HFEB COc1ccc(CN/N=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1OC 20196253 RYDMWGUGNJKHBG-FYJGNVAPSA-N 400.435 2.572 30 40 HFEB N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)Cc2noc3ccccc23)CC1 46356272 INRANQZNRCNWOG-UHFFFAOYSA-N 403.398 2.839 30 40 HFEB C=CCN1CCN(C(=O)COC)[C@@H](Cc2ccc(-c3cccc(OC)c3)cc2)C1=O 72351471 YDLIQNPFILGTFF-QFIPXVFZSA-N 408.498 2.777 30 40 HFEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N1CCOCC1 6053537 BQKVXEANDQXROP-UHFFFAOYSA-N 408.911 2.647 30 40 HFEB COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC(=O)O)cc1OC 19904168 QALCCIZACCQWPU-IBGZPJMESA-N 411.410 2.757 30 40 HFEB COC(=O)CSc1nc2n(n1)[C@@H](c1ccc(F)cc1)C1=C(C[C@H](C)CC1=O)N2 22608595 RTSKPVXNXJELLV-BTDLBPIBSA-N 402.451 2.950 30 40 HFEB N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2cc(-c3cccs3)on2)CC1 24803959 DLCIKGXGZJEWEJ-UHFFFAOYSA-N 414.512 2.781 30 40 HFEB C=CCS(=O)(=O)c1ccc(C)c(NCc2cc(=O)n3nc(CC)sc3n2)c1 40018133 CLWOUSSZQMWNRS-UHFFFAOYSA-N 404.517 2.594 30 40 HFEB COc1cc2c(cc1OC)C(=O)/C(=C\c1c(C)nn([C@@H]3CCS(=O)(=O)C3)c1C)C2 95474741 OIJBAVNTRNTVOA-MVMZHWFQSA-N 416.499 2.699 30 40 HFEB O=C1C(=O)N(CCO)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccccc1 102801196 DCMUIOBAPQIHIU-IBOXJLQUSA-N 402.244 2.863 30 40 HFEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCOC)ccc1O 102857545 XQQYUVLYBPTEFV-SELCWUDQSA-N 401.415 2.760 30 40 HFEB O=C(Cc1cccs1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F 5325196 NFEGELLMHHJCCC-LTDXQCTPSA-N 410.517 2.731 30 40 HFEB COc1ccc(/C=N/Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1O 9613195 GFCNNQJZKMPMFM-XDHOZWIPSA-N 420.447 2.540 30 40 HFEB C=CCOc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)CC)c3ccccc3O2)cc1 13682559 YJTRVGDGCYTPOP-IBGZPJMESA-N 402.472 2.807 30 40 HFEB Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2)c1 32502863 IWGGUBGFJPVOSC-LNQCCUSDSA-N 418.515 2.978 30 40 HFEB N#CCN(CC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1)C1CCCCCC1 89841164 SFNFKYPQDACHII-FQEVSTJZSA-N 403.548 2.755 30 40 HFEB COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 101310967 ULINVURBAZNVTN-QNVBTPIISA-N 416.524 2.539 30 40 HFEB C#CCn1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c2ccccc21 409211052 MGOTXMCJLCBEFV-XDHOZWIPSA-N 416.412 2.945 30 40 HFEB C=CCn1c(SCC(=O)NC(=O)NC(C)(C)C)nc2sc3c(c2c1=O)CCC3 3531853 YBVGJQGMTVHZLV-UHFFFAOYSA-N 420.560 2.849 30 40 HFEB COc1cccc(N2/C(=N/C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 6804491 ODPOGYDJSRJLEH-GPASRXLFSA-N 408.545 2.877 30 40 HFEB COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccncc1 13690040 VIWYSRXODSZLCC-IBGZPJMESA-N 413.449 2.759 30 40 HFEB N#Cc1cc2cc3c(cc2nc1NCCNC(=S)NCCc1ccccc1)OCO3 35292187 IBRPAZJQQUBUNM-UHFFFAOYSA-N 419.510 2.954 30 40 HFEB COC(=O)c1sc(S(=O)(=O)/N=C(\O)c2sccc2C)c(C(=O)OC)c1C 40129946 MZZXUICLWSINDA-UHFFFAOYSA-N 417.486 2.693 30 40 HFEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1)c1cccc([N+](=O)[O-])c1 101122935 FFWFIOHYGYBJES-CSIMIJJJSA-N 417.468 2.510 30 40 HFEB O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 101300318 JPLHRNTYXKCMOO-OOADYSHXSA-N 404.488 2.670 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)cc2)cc1 102705015 VFKGOFCPHLSBRH-YDJIHCHBSA-N 410.470 2.687 30 40 HFEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1cccc(I)c1 1529454220 JSRVZBZGVHNOBG-NNTZHCNHSA-N 418.234 2.678 30 40 HFEB CC[C@H](c1nnc(SCC(=O)N(C)CCC#N)n1Cc1ccccc1)N(C)C 2625220 LLPZRMGHZRTLBU-QGZVFWFLSA-N 400.552 2.803 30 40 HFEB C=CCOc1ccc(C(=O)N2CCC[C@H](c3nn(C)c4nccnc34)C2)cc1OC 12365166 VGCNTXDEYQUQIW-INIZCTEOSA-N 407.474 2.957 30 40 HFEB C=CCn1c(SCC(=O)NC(=O)NC)nc2sc3c(c2c1=O)[C@@H](C)CCC3 19796994 ZYRDONVMBJELEF-JTQLQIEISA-N 406.533 2.632 30 40 HFEB CCCCc1nc(N2CCN(CC(=O)OCC)CC2)c(C#N)c2c1COC(C)(C)C2 95472934 QJQQUTYHEKVAFD-UHFFFAOYSA-N 414.550 2.832 30 40 HFEB CCOc1ccc(C(=O)/C=C2/Nc3cc(S(=O)(=O)CC)ccc3OC2=O)cc1 100820594 SQKHTYPFRPQLGR-SFQUDFHCSA-N 401.440 2.977 30 40 HFEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc(Br)c1OC 100938505 OXNMFNLKMCJNFD-NIAHSISMSA-N 405.248 2.607 30 40 HFEB CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)COc2ccc(F)cc2)cc1 102787610 FQWPQGPPHYBFNO-RELWKKBWSA-N 405.451 2.656 30 40 HFEB C=CCN1CCN(C(=O)CN2CCCC2)[C@H](Cc2cccc(-c3cccnc3)c2)C1=O 257238201 HJYXDJZMNPNXCL-HSZRJFAPSA-N 418.541 2.612 30 40 HFEB COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1[N+](=O)[O-] 3088908 RTBMAFAKTQZEPK-INIZCTEOSA-N 416.430 2.712 30 40 HFEB C=CCNC(=S)N/N=C/c1ccc(OS(=O)(=O)c2ccc(C)cc2)c(OC)c1 3577409 HPEHSMISMKVOSM-FYJGNVAPSA-N 419.528 2.755 30 40 HFEB N#Cc1ccc(NC(=O)CN2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)cc1 7251933 PCZSNZLDUDWZNS-NRFANRHFSA-N 404.470 2.777 30 40 HFEB Cc1ccc(S(=O)(=O)N2CCN(c3cc(C#N)ccn3)CC2)c(Br)c1 12941335 KTFBMZGQODSJFD-UHFFFAOYSA-N 421.320 2.535 30 40 HFEB COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccs1 102736186 CVDHSAAYWRHLBA-GROYHEBESA-N 404.463 2.879 30 40 HFEB Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)c1 798035 VBEZDYVOOWBVLM-HXUWFJFHSA-N 410.470 2.807 30 40 HFEB Cc1cccc(S(=O)(=O)N(CC(=O)N(CCC#N)CCC#N)Cc2ccccc2)c1 3352680 NRKMFOGONYHBMV-UHFFFAOYSA-N 424.526 2.842 30 40 HFEB C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cc(OC)c(OC)c(OC)c1)CC(=O)N2 4944353 VCAQMLLCTCSBPW-LLVKDONJSA-N 403.460 2.548 30 40 HFEB C=C(C)Cn1c(=O)c2c(nc3n2CCCN3c2ccc(OC)c(Cl)c2)n(C)c1=O 4945136 OENLONMECSWWNK-UHFFFAOYSA-N 415.881 2.677 30 40 HFEB CCC/C(C)=N\Nc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)n1C 5026430 DSTLYENZBOZBRY-UUYOSTAYSA-N 402.886 2.723 30 40 HFEB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3sccc3C#N)c2)C[C@H](C)O1 14626675 SKAMCHCYEQSOOS-STQMWFEESA-N 405.501 2.670 30 40 HFEB O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccccc2)/C1=C(O)/C=C/c1ccco1 20218880 FQMHUIOOGBAWRV-VLCUDOKVSA-N 408.454 2.590 30 40 HFEB CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(OC)cc1 32508371 XYVXMYKLFAPXFR-NNGLLJABSA-N 410.561 2.728 30 40 HFEB COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccncc1 102750614 CUKAPXOSQKJVER-LFVOPCPISA-N 413.449 2.603 30 40 HFEB CCOc1c(Br)cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC 408728625 QCMLIDUGYAJCPR-SVSZDKMXSA-N 419.275 2.997 30 40 HFEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cc2c(cc1Br)OCO2 1529454191 BAAAPKQUDHVSEK-DCTBLLQASA-N 415.243 2.565 30 40 HFEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCc1ccc(Br)s1 10502524 GOLWTIJIIFVJNC-UHFFFAOYSA-N 408.321 2.979 30 40 HFEB C#CCNC(=O)c1cccc(S(=O)(=O)Nc2cc(C)ccc2Br)c1 12548597 XUUQOZVDAMECRB-UHFFFAOYSA-N 407.289 2.921 30 40 HFEB C[C@@H]1CCCCN1CC(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1 13039175 QVVCNUUMAYHYTF-MRXNPFEDSA-N 406.552 2.750 30 40 HFEB C=CCN1CCN([C@H](c2ccc(OC)c(OC)c2)c2nnnn2C2CCCC2)CC1 19559937 IIDKSIBGFKSTBJ-OAQYLSRUSA-N 412.538 2.698 30 40 HFEB O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F)c1ccccc1 32634776 AEXCZVSWPDVSJB-MYCJLDDUSA-N 408.451 2.880 30 40 HFEB C[C@H](C#N)CSc1ccccc1NC(=O)CN(C)S(=O)(=O)c1cccnc1 65453303 ZQERKYDJZGXNSQ-CQSZACIVSA-N 404.517 2.593 30 40 HFEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl 101060622 WQYPYONVBUROEM-ZFHNCLSMSA-N 423.741 2.724 30 40 HFEB CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)ccc1OCc1ccccc1C#N 408589063 DMLVWMQOEGMRET-RQZCQDPDSA-N 421.409 2.513 30 40 HFEB COc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(F)cc3)S2)cc1 5156995 WCNYFPXASOSXAD-XYHOIZSOSA-N 400.435 2.785 30 40 HFEB N#Cc1ccc(COC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1 18372688 JLCYEXPPSAGBAV-DAQLFPLESA-N 408.498 2.780 30 40 HFEB N#CCSc1ccccc1NC(=O)CN1C(=O)N[C@H](CCc2ccccc2)C1=O 3355247 SFZBMVJKMVYOQP-QGZVFWFLSA-N 408.483 2.794 30 40 HFEB CCS(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C#N)CCN(C(C)=O)C3)c1 5241395 JDYKYIXVBDSMQB-UHFFFAOYSA-N 417.512 2.570 30 40 HFEB O=C(Cc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 5246480 JPLHRNTYXKCMOO-NMQZXRHPSA-N 404.488 2.670 30 40 HFEB COc1cc2c(cc1OC)/C(=C/C(=O)CCCN1C(=O)c3ccccc3C1=O)NCC2 5428943 MODUOIWSCOHYSU-MOSHPQCFSA-N 420.465 2.836 30 40 HFEB biogenic Cc1nn(CC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)c(=O)c(C#N)c1C 7359766 PPVBOROIQDCDGS-UHFFFAOYSA-N 404.426 2.751 30 40 HFEB CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccco3)C2)[C@]12C(=O)Nc1ccccc12 9926784 CKTSZENEGAGBOA-MYODQAERSA-N 420.421 2.634 30 40 HFEB CS(=O)(=O)N(CC(=O)Nc1ccc(OC(F)(F)F)cc1)c1cccc(C#N)c1 12736372 BSJRDZMWJKOZFC-UHFFFAOYSA-N 413.377 2.862 30 40 HFEB C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(NC(C)=O)cc3)c2C)C(=O)NC1=S 15012529 ADENTZDFZJGPIY-UNOMPAQXSA-N 422.510 2.865 30 40 HFEB C#CCOc1ccc(Br)cc1/C=N/N1C(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C1=O 16136161 JYVQOJIERXJOCT-SDOIARLZSA-N 413.271 2.992 30 40 HFEB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)O[C@@H](C)C(=O)Nc1ccccc1C#N)(C3)C2 18268033 FFWLIVZDWDRFDF-BXUWQIASSA-N 409.486 2.904 30 40 HFEB CC1(C)CS/C(=N\Cc2ccccc2)N1C(=O)[C@H]1CCCN(S(C)(=O)=O)C1 32759927 OEYSDOUVHBLIIP-MXLIYFDZSA-N 409.577 2.568 30 40 HFEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(F)cc2)nnc1[C@@H]1CCS(=O)(=O)C1 32777571 IXTYYEHCWRARDX-QWHCGFSZSA-N 424.523 2.625 30 40 HFEB C[C@@]1(c2cccc(C(F)(F)F)c2)NC(=O)N(CC(=O)NC2(C#N)CCCCC2)C1=O 48342819 OIKYUOSEJMYGAT-SFHVURJKSA-N 422.407 2.815 30 40 HFEB C=CCNC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1C 408618354 FUKWSCNRZYNFAI-UHFFFAOYSA-N 400.500 2.818 30 40 HFEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1N=Cc1ccc(I)cc1)[C@@H]1C[C@@H]31 408918982 RKRBOBLXHUJDDL-OJFNHCPVSA-N 418.234 2.678 30 40 HFEB C=CCOc1ccc(/C=C2\SC(=S)N([C@H](CCC(=O)O)C(=O)O)C2=O)cc1 2448743 VUJLRVNKPUKODV-JFBXQDQPSA-N 407.469 2.771 30 40 HFEB O=C(Cc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 5267150 GUMHUIILVRVSRT-XCJAOTHZSA-N 418.515 2.665 30 40 HFEB C=CCn1c(S)nc2cc(C(=O)Nc3cccc(-c4nncn4C)c3)ccc2c1=O 31807084 ZQYANOCXBYEWLS-UHFFFAOYSA-N 418.482 2.919 30 40 HFEB CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 96031961 KLBDEWJNSCEHLH-GSTOSZRSSA-N 418.530 2.598 30 40 HFEB in-vitro CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 101303988 CLVYOOQNJPVULR-MHXCMXBESA-N 400.953 2.983 30 40 HFEB Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Cl)c2)c(C)n1 102750154 XFJLCLVOROXAMD-GHNGSUTGSA-N 414.893 2.730 30 40 HFEB Cc1cccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCOCC2)c1 2405914 TZNOEKNHTQZISS-IBGZPJMESA-N 408.483 2.813 30 40 HFEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(O)c1 4786622 YPPCRLBAFFEXIQ-QHLBDZCJSA-N 413.470 2.957 30 40 HFEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(O)c(OC)c1 5045092 VRQZPGHULBWHEB-IBGZPJMESA-N 413.426 2.634 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)cc1OC 5799864 QBGOUWSPACNXBU-YDJIHCHBSA-N 410.470 2.687 30 40 HFEB Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(F)c2)c(C)n1 13687191 KEHTZYXAFMKPHD-IBGZPJMESA-N 412.465 2.763 30 40 HFEB C=CCN1CCN([C@H](c2cc(OC)ccc2OC)c2nnnn2CCC(C)C)CC1 19446975 AGHPXRNNSXATGH-OAQYLSRUSA-N 414.554 2.629 30 40 HFEB Cc1ccc(Br)cc1S(=O)(=O)/N=C(\O)c1c[nH]c(=O)c(Cl)c1 54425284 DZAIKIBEODULAG-UHFFFAOYSA-N 405.657 2.793 30 40 HFEB C=CCN1C[C@H](C(=O)NC[C@H]2CC[C@H](c3nnc(-c4ccc(C)nc4)o3)CC2)CC1=O 100155904 NUQRGBSHSYLWGB-ZIFCJYIRSA-N 423.517 2.865 30 40 HFEB COC(=O)c1ccc(N2C(=O)C[C@H](S/C(=N\C#N)Nc3ccccc3)C2=O)cc1 113480707 SFVUIVZZLRAKSQ-INIZCTEOSA-N 408.439 2.787 30 40 HFEB C#CC[C@H](CC(F)(F)F)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 583651826 UDXNGUNLXZKEKP-HUUCEWRRSA-N 402.438 2.548 30 40 HFEB COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(O)c1 6411990 PPRXGTSIFQMIAG-RBZFPXEDSA-N 409.438 2.940 30 40 HFEB biogenic CCOc1cc(/C=N/NC2=NS(=O)(=O)c3ccccc32)cc(Br)c1O 9850848 GJMSTRKFOZFOBR-GIJQJNRQSA-N 424.276 2.626 30 40 HFEB COC(=O)[C@H](NC(=O)c1ccc(-n2cccn2)c(C#Cc2cccnc2)c1)C(C)C 19445277 RCRLGAOFPRJKCQ-OAQYLSRUSA-N 402.454 2.595 30 40 HFEB CCCCc1nc(OCC(=O)NC[C@@H]2CCCO2)c(C#N)c2c1COC(C)(C)C2 95472568 VFHJRSSIRUTGBK-HNNXBMFYSA-N 401.507 2.821 30 40 HFEB O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(I)cc1 253572922 QTPNHZBIJFFUSR-NIENAANYSA-N 406.223 2.822 30 40 HFEB COC(=O)c1c(C)nc(O)nc1S[C@@H](C)C(=O)N(CCC#N)c1ccc(F)cc1 514524553 FZNWPFDRVABCAL-LBPRGKRZSA-N 418.450 2.844 30 40 HFEB CCCCCCCC(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)C3=C(C[C@@H]12)C[C@@]1(C=CC(=O)O1)OC3 1772591218 MAMKXVGTGQZKBP-IHJXWSBQSA-N 416.470 2.963 30 40 HFEB Cc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/c3ccccc3[N+](=O)[O-])NC2=O)cc1 6030045 PDWCGBRVCUDKIV-YODDIOPGSA-N 411.443 2.854 30 40 HFEB Cc1csc(=O)n1CCC(=O)OCC(=O)Nc1sc2c(c1C#N)CCCCC2 7986440 KDQQBLOUWVWPAL-UHFFFAOYSA-N 419.528 2.992 30 40 HFEB O=C1[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)N1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O 16677454 ROTCRKQINHPNEV-VPJLCSKMSA-N 420.219 2.594 30 40 HFEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(F)c1)c1ccco1 20057905 APYGYYUKKVZHFP-LJQANCHMSA-N 414.433 2.719 30 40 HFEB COc1ccc(/N=C(\O)COc2coc(CN3CCSCC3)cc2=O)cc1OC 40283631 CMXZQDSMFZJEIJ-UHFFFAOYSA-N 420.487 2.873 30 40 HFEB COc1ccc(N2/C(=N\C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 102659094 XPAKYDGYMHSJPD-NNGLLJABSA-N 408.545 2.877 30 40 HFEB COCc1cc(C)n(CC(=O)Nc2ccc(Br)cc2C)c(=O)c1C#N 408599144 FGVWHLQPHRUGII-UHFFFAOYSA-N 404.264 2.884 30 40 HFEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1 409004457 ADMQBJLEJMWIIB-WQRHYEAKSA-N 416.350 2.694 30 40 HFEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@H]1c1cccnc1 6785121 GWVMZDSCDKPZNM-GROYHEBESA-N 414.531 2.918 30 40 HFEB Cn1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)c2ccccc21 59514376 YCOOCCBLZBIHPQ-HZHRSRAPSA-N 420.521 2.636 30 40 HFEB COc1ccc(N2/C(=N\C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 102572618 XPAKYDGYMHSJPD-YTLYVFJMSA-N 408.545 2.877 30 40 HFEB CC(=O)OCC(=O)C1=CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]12C 263590164 YXASFOVLXBFEEU-HWXBYFATSA-N 420.452 2.974 30 40 HFEB O=[N+]([O-])c1ccc(N2CCOCC2)c(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 408995152 AEEYDCPZSRLMNB-WOJGMQOQSA-N 416.350 2.694 30 40 HFEB Cc1cc(NC(=O)CCC(=O)N(C/C(O)=N/C[C@H]2CCCO2)c2ccccc2)no1 4875679 SKFPWCKWKYZETO-QGZVFWFLSA-N 414.462 2.870 30 40 HFEB O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccco2)/C1=C(\O)c1ccc(Cl)cc1 5483193 QOCYZZHCNQWIBD-GHNGSUTGSA-N 416.861 2.687 30 40 HFEB N#CCCN(C(=O)CSc1nnnn1C1CCCC1)c1ccc2c(c1)OCCO2 8388625 VXIWGRXEHFQBOY-UHFFFAOYSA-N 414.491 2.598 30 40 HFEB N/C(=N\OC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccccc1 8986182 RFNPYTYDLXRMOB-UHFFFAOYSA-N 401.488 2.729 30 40 HFEB O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@H]1c1cccc(F)c1)c1ccccc1 11913800 AUNMAQIOPFJFGF-AEFFLSMTSA-N 415.442 2.591 30 40 HFEB COc1cccc(/N=C2\S[C@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2C)c1 13423891 FQQOHIAVKAHSBS-HZSHHLKBSA-N 413.455 2.984 30 40 HFEB CCc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(CCO)CC3)C2=O)cc1 22934508 RXXFWSUXGITXIR-JCMHNJIXSA-N 408.498 2.681 30 40 HFEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1 101317612 KILDNONXOQANBS-SXMUIAOJSA-N 416.524 2.887 30 40 HFEB Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1 102737481 FNGJOTBMPPTVMM-NHFXJNLRSA-N 419.485 2.745 30 40 HFEB O=C(COC(=O)C1CCN(/C=C/C(=O)C(F)(F)F)CC1)Nc1cccc(F)c1 3301101 XOZPSZLETPAODP-RMKNXTFCSA-N 402.344 2.665 30 40 HFEB COc1ccc2c(c1)CC[C@@H](OS(=O)(=O)C[C@@]13CC[C@@H](CC1=O)C3(C)C)C2=O 5757348 AAOLLBKWRGWTEW-OXTHUFEASA-N 406.500 2.935 30 40 HFEB C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OCC 9259515 UTBFODVRBCHLNE-QGOAFFKASA-N 414.483 2.756 30 40 HFEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccn2)cc1 13549839 DMHUQSNLLFVPQU-NRFANRHFSA-N 421.497 2.691 30 40 HFEB N#Cc1ccccc1S(=O)(=O)NCC(=O)Nc1ccc2c(c1)OC1(CCCC1)O2 14200107 PJIQOSYBHGSYJD-UHFFFAOYSA-N 413.455 2.517 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccc(F)cc2)cc1F 16737240 FTKXKGQLTFLFGI-SFHVURJKSA-N 403.381 2.934 30 40 HFEB O=C1C(=O)N(CCO)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(Cl)cc1 102542846 UGVHQKPYVWUBIZ-IBOXJLQUSA-N 402.790 2.662 30 40 HFEB CC[C@@]1(C)NC(=O)N(/N=C/c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)C1=O 3307819 DMULVTXYUSEFMD-YEWRBRKMSA-N 400.420 2.590 30 40 HFEB C=CCn1cc(CN2CCN(c3ccccc3[C@@H](O)c3nccn3C)CC2)c(C)n1 12143377 KNUOXUHNHPCQMX-JOCHJYFZSA-N 406.534 2.515 30 40 HFEB Cc1c2c(cc3c1O/C(=C/c1ccccc1)C3=O)CN([C@H]1CCS(=O)(=O)C1)CO2 57173348 LLEKYKZQSYSWRR-IFQVXRHPSA-N 411.479 2.950 30 40 HFEB COc1cc2c(cc1OC)C(=O)/C(=C\c1c(C)nn([C@H]3CCS(=O)(=O)C3)c1C)C2 95474742 OIJBAVNTRNTVOA-YMDFIQGPSA-N 416.499 2.699 30 40 HFEB C=CCn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)cc2)sc2cc([N+](=O)[O-])ccc21 101042161 XQJYFENESMNTGY-HNENSFHCSA-N 417.468 2.942 30 40 HFEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2c[nH]c3ccccc23)[C@H]1c1ccccn1 102747273 AIVATCKMFSGIEU-YDJIHCHBSA-N 404.470 2.936 30 40 HFEB C=CCOc1cccc(-c2nn3c(C4CCN(S(C)(=O)=O)CC4)nnc3s2)c1 1501040189 DIVAWTAIWOPJNM-UHFFFAOYSA-N 419.532 2.557 30 40 HFEB CCOc1ccccc1NC(=O)CSc1sc2c(=O)[nH]c(O)nc2c1C#N 4987741 VIXSWPUFAFDBHD-UHFFFAOYSA-N 402.457 2.691 30 40 HFEB N/N=C1\C(=O)N(c2ccc(Cl)cc2Cl)C(=O)C(=O)[C@H]1c1nc2ccccc2o1 8655868 MCQVCSPRKTXCTO-HYGVVEGASA-N 417.208 2.675 30 40 HFEB COc1ccccc1[C@@H]1C(C(=O)c2c(C)n[nH]c2C)=C(O)C(=O)N1CCCN(C)C 13730600 NRWCWPSIYPQVIP-LJQANCHMSA-N 412.490 2.565 30 40 HFEB CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F 32635007 NKFFFULCVZMTKU-AAGTZJIKSA-N 421.313 2.600 30 40 HFEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccccc1I)[C@@H]1C[C@@H]31 1529453764 IHWGBTCDSOIMNK-LRQFOGGRSA-N 418.234 2.678 30 40 HFEB CC(C)(C)c1ccc(-c2nnc(SCC(=O)N(CCC#N)CCC#N)n2N)cc1 3296850 KOUSMFCGIROVIZ-UHFFFAOYSA-N 411.535 2.704 30 40 HFEB O=C(Cc1ccc(F)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 5205250 ZEGLBVUTUCPPLZ-XZHYIPMRSA-N 404.488 2.670 30 40 HFEB C=CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)C1=O 6780765 VQLBJFPXMDLQOS-PDGQHHTCSA-N 411.483 2.722 30 40 HFEB C#CCOc1cc([C@@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(O)nn2)ccc1OC 31819131 LFBFWVFUAGLYJZ-AWEZNQCLSA-N 405.414 2.821 30 40 HFEB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C#N)N4C=Cc5ccccc5[C@@H]4[C@@H]3C2=O)cc1 101358774 AGXHHOGQOGPILH-XRXFAXGQSA-N 413.433 2.902 30 40 HFEB Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc(F)c1 102750240 BBWILAKIMUTGIA-SELCWUDQSA-N 400.454 2.539 30 40 HFEB C=CCOc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1 218519774 ZMNDHMGDLZTPHL-UHFFFAOYSA-N 416.499 2.833 30 40 HFEB C=CCN(c1ccc(C(=O)NC[C@H]2CCCO2)cc1)S(=O)(=O)c1ccccc1 260565864 XEAQHTHUPKAWMC-LJQANCHMSA-N 400.500 2.977 30 40 HFEB N#CCN1CCC[C@H](c2ccnc(Nc3nc(C(=O)NCc4ccco4)cs3)n2)C1 585294932 WCPLNSPWQKHJQE-AWEZNQCLSA-N 423.502 2.903 30 40 HFEB CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 1760659 YQRNSFDWVLAWQX-ISAYWRDVSA-N 420.477 2.509 30 40 HFEB Cc1nn(CSc2nnc(C)n2/N=C/c2ccc([N+](=O)[O-])cc2)c(C)c1[N+](=O)[O-] 2733055 FYVSAYYAFFGDKP-CAOOACKPSA-N 416.423 2.848 30 40 HFEB Cc1cc(C)n2nc(CC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccco3)nc2n1 6661225 GVFDNDMUPALWGB-UHFFFAOYSA-N 403.446 2.854 30 40 HFEB Cc1cc(C)n(CC(=O)NCC2(c3ccc4c(c3)OCCO4)CCCC2)c(=O)c1C#N 12996373 OWHDOLRWMYVMRL-UHFFFAOYSA-N 421.497 2.736 30 40 HFEB C[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)OCc1cn2ccccc2c1C#N 32895982 HAHIIRUNHZDHSW-ZDUSSCGKSA-N 417.874 2.875 30 40 HFEB CC(C)(C)C(=O)/C=C1\SCC(=O)N1CC(=O)Nc1ccccc1N1CCCC1=O 40071577 JFIBIELELKLBMH-JAIQZWGSSA-N 415.515 2.784 30 40 HFEB O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@@H]1/C=N/[C@@H]1C[C@H]2CC[C@H]1C2 408535261 NIUAFDXOLJQMMW-COTYFULKSA-N 404.264 2.908 30 40 HFEB N#Cc1ccc([C@@H](Sc2nc(O)c3cnn(-c4ccccc4)c3n2)C(N)=O)cc1 524534415 RVSDYZVPIDWNNB-MRXNPFEDSA-N 402.439 2.711 30 40 HFEB COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2cc(OC)ccc2OC)N2NN=NC2=N1 2503049 ZYRPFHSYLGLFAV-GOSISDBHSA-N 421.413 2.612 30 40 HFEB C/N=C1/NN=C(c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)CS1 5978512 LSFHDYCEIGWKAN-UHFFFAOYSA-N 408.531 2.918 30 40 HFEB CCN1C(=O)[C@]2(C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCOC)c2ccccc21 6732626 FWRUZQUXRMPSEK-XMMPIXPASA-N 420.465 2.822 30 40 HFEB Cc1cnc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)cn1 8540020 RZQLTHNZEOVPGS-UHFFFAOYSA-N 403.442 2.919 30 40 HFEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C23CC3)cc(Br)c1O 9028384 NHOSSFPJIXFCTK-KAGHNGDTSA-N 417.259 2.694 30 40 HFEB C/N=C1\S[C@H](CC(=O)Nc2sc3c(c2C(=O)OC)CC[C@H](C)C3)C(=O)N1C 12438324 BUABPVFNCRGLRQ-WHRAKICGSA-N 409.533 2.548 30 40 HFEB O=C(C1=C(O)C(=O)N(CCNCCO)[C@H]1c1ccc(Cl)cc1)c1ccccc1 22078497 HITOUDNFAUXQBG-SFHVURJKSA-N 400.862 2.500 30 40 HFEB CCCCCCCCCn1c(SCC(=O)OCC)nc2c1c(=O)[nH]c(=O)n2C 98006778 KHZFUFCJOOUESU-UHFFFAOYSA-N 410.540 2.829 30 40 HFEB CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1cccc(OC)c1 102678369 DFMPCQGGWDACQK-ZNWLFMFGSA-N 410.561 2.728 30 40 HFEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@H]1c1ccc(O)c(OC)c1 102720259 NNQJVZKFWXOANW-SELCWUDQSA-N 401.415 2.760 30 40 HFEB CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2ccc(O)c(O)c2)c2nc3ccccc3nc12 1272856 CECFWWMKOHHHLG-IVWKQIGUSA-N 418.457 2.988 30 40 HFEB CC(C)CCn1c(N/N=C/c2c(F)cccc2Cl)nc2c1c(=O)[nH]c(=O)n2C 4812662 PCEMAQPYMHMRTC-ZVBGSRNCSA-N 406.849 2.708 30 40 HFEB O=C(Cc1cccs1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F 5325193 NFEGELLMHHJCCC-NHWLHPCLSA-N 410.517 2.731 30 40 HFEB CC(=O)Nc1ccc(C#CC2(NC(=O)C[C@@H]3CC(C)(C)OC3=O)CCCCC2)cn1 12144128 IPRVJVIZWSNTCI-GOSISDBHSA-N 411.502 2.942 30 40 HFEB N#Cc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3ccc4c(c3)OCCO4)CC1)O2 225823697 XZHDWZAVXHVZON-UHFFFAOYSA-N 404.422 2.970 30 40 HFEB O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@@H]1/C=N\[C@@H]1C[C@H]2CC[C@H]1C2 408535264 NIUAFDXOLJQMMW-GCSRZEOCSA-N 404.264 2.908 30 40 HFEB CN(N=C1C(=O)Nc2ccccc21)c1nc(N2CCCCC2)nc(N2CCCCC2)n1 409224651 LBZKERPCHDQWMU-UHFFFAOYSA-N 420.521 2.645 30 40 HFEB COC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@H]3C=C(F)C4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 2362797511 HKDTXQUHTSSMDX-LNRQEFGYSA-N 410.457 2.805 30 40 HFEB C[C@H]1CN(C(=O)C2CCN(C3=C(Cl)C(=O)c4ccccc4C3=O)CC2)C[C@H](C)O1 1390296 GGYQACIOCFKYAF-KBPBESRZSA-N 416.905 2.864 30 40 HFEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OCC)cc2)N(Cc2ccccn2)C1=S 4762337 BQAWXEJEDKTFMB-IBGZPJMESA-N 424.526 2.993 30 40 HFEB COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCC(=O)O)cc1OC 6279752 INDBOSLUFVGLEK-LFVOPCPISA-N 411.410 2.600 30 40 HFEB Cc1csc([C@@H](C#N)C(=O)COC(=O)c2ccccc2SCC(=O)N(C)C)n1 6648656 JTLNLWSVWPDPSI-AWEZNQCLSA-N 417.512 2.665 30 40 HFEB CC(C)Cc1nc(N2CCN(CC(=O)N3CCCCC3)CC2)c(C#N)c2c1CCC2 6759338 WZRLHFOKGCLYDT-UHFFFAOYSA-N 409.578 2.775 30 40 HFEB COc1cc(/C(C)=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc(OC)c1OC 9386890 GYZGIZYPDZZMJB-XDHOZWIPSA-N 423.447 2.632 30 40 HFEB N#C[C@H]1C(=O)N=C(N2CCc3ccccc3C2)NC12CCN(Cc1ccccc1)CC2 20636424 RLXBCLQCKCPOON-QFIPXVFZSA-N 413.525 2.705 30 40 HFEB CCOC(=O)c1n[nH]cc1CN1CCC[C@H]1c1ccnc(Nc2ccc(C#N)nc2)n1 585293034 CJRHXKCHHKPVIR-SFHVURJKSA-N 418.461 2.724 30 40 HFEB C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(COC(C)=O)C[C@H](OC(=O)[C@H](C)CC)[C@@H]12 1549184091 AUUUQHHPTBRWNW-YFMMTPMMSA-N 406.475 2.634 30 40 HFEB COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@H](c2ccccc2OC)N2NN=NC2=N1 3634074 MADOTFKPHTWSHM-SFHVURJKSA-N 405.414 2.912 30 40 HFEB CC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccccc1[N+](=O)[O-] 6609143 XHQQQXIFOUCTEW-JOJRYIPASA-N 411.443 2.732 30 40 HFEB CCCCc1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 15894473 CWTJIFQNPVKFBE-XONKTAOPSA-N 422.572 2.810 30 40 HFEB CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 16740948 JTPUPLUTVNQJAJ-HKLFTGHQSA-N 422.450 2.843 30 40 HFEB C[C@@H](C(=O)NC1(C#Cc2cncc(C(=O)N3CCCC3)c2)CCCCC1)N1CCCC1 19079804 BHDVGQLSAJCFFR-FQEVSTJZSA-N 422.573 2.973 30 40 HFEB COc1ccc(Cl)cc1-c1nnc(SCC(=O)Nc2cccc(C#N)c2)n1N 32831447 AYBGLZLMBRDJTJ-UHFFFAOYSA-N 414.878 2.923 30 40 HFEB Cc1c(N2CCN([C@H](C(N)=O)c3ccc(Cl)cc3)CC2)cc(C#N)cc1[N+](=O)[O-] 95353029 IEHKGCGULQRRLL-IBGZPJMESA-N 413.865 2.777 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)c(C)c1 102539060 LBXTWJQMBCUMBD-YDJIHCHBSA-N 409.486 2.772 30 40 HFEB COCc1cc(C)n(CC(=O)Nc2ccc(Br)c(C)c2)c(=O)c1C#N 408600096 UJYPJTKNLIUSFN-UHFFFAOYSA-N 404.264 2.884 30 40 HFEB COc1cc(/C=N/NC(=N)N[N+](=O)[O-])ccc1Oc1c(F)c(F)c(F)c(F)c1F 408735160 KREZTPGIYJGXFM-RREIPUBJSA-N 419.266 2.823 30 40 HFEB N#Cc1cccnc1N1CCC(OCC#CCN2CCN(c3ccccc3)CC2)CC1 1888928807 YWOZNKKPMIMCKJ-UHFFFAOYSA-N 415.541 2.764 30 40 HFEB CCOC(=O)[C@H](/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Oc1cccc(OC)c1 5743135 JQSCPPQBDYRFTA-WAKXPGHKSA-N 418.362 2.920 30 40 HFEB COc1cccc(N2/C(=N/C(=O)Cc3cccs3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 9510625 VQZBPMXNHWPXNI-CSIMIJJJSA-N 422.553 2.601 30 40 HFEB N#Cc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)oc1NCc1ccccc1 12421111 QOWGZWGSDNOYPN-UHFFFAOYSA-N 424.482 2.846 30 40 HFEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2csc3c2CCCC3)CC1 12934725 GDQDNZMGHGBADK-UHFFFAOYSA-N 415.540 2.645 30 40 HFEB CCOc1ccccc1/C=C1/NC(=O)N(/C=C2/C(=O)Oc3ccccc3C2=O)C1=O 17221756 HXCFWRDKNVJZBL-KSELWQEASA-N 404.378 2.664 30 40 HFEB CSc1ccc([C@@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)cc1 18219669 WCSJODGPMGCYTD-OAHLLOKOSA-N 403.463 2.961 30 40 HFEB Cn1c(C2=C(NC(=O)C(F)(F)F)N(c3cccc(O)c3)CC2=O)nc2ccccc21 103851960 IASVAFQGPOENTJ-UHFFFAOYSA-N 416.359 2.715 30 40 HFEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])cc1Br)[C@@H]1C[C@@H]31 408590628 QABGWADFHCAEMN-DTDNQRGYSA-N 416.231 2.744 30 40 HFEB Nc1c(C(=O)NC[C@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1ccccc1 2257781 HBUUQGWDRBIDQN-NLOAGFHQSA-N 414.469 2.958 30 40 HFEB CCN(CC)S(=O)(=O)c1ccc(NN=C2CCN(C(C)C)CC2)c([N+](=O)[O-])c1 4927300 UIKFVZMMGXKPAR-UHFFFAOYSA-N 411.528 2.897 30 40 HFEB CCOC(=O)C1CCN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@]45O[C@@H]5[C@H]23)CC1 6623682 WNPHQPQTIHYUDG-WVLFGZBWSA-N 405.535 2.787 30 40 HFEB CCNC(=S)N/N=C/c1cc(Cl)c(OCC(=O)OCC)c(Br)c1 33797345 KIOHEBWULWWASH-CNHKJKLMSA-N 422.732 2.862 30 40 HFEB N#Cc1ccccc1CSCCNC(=O)c1nc(N2CCOCC2)ncc1Cl 40123125 HQIRLWJBMKTZNO-UHFFFAOYSA-N 417.922 2.501 30 40 HFEB CCS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C#N)cc1F 95995699 SROKJCSYQVBGPN-UHFFFAOYSA-N 417.871 2.913 30 40 HFEB Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2[C@H]2C[C@H]3CC[C@H]2C3)c1 245228969 KILWCWIZDXQLCF-LZRMUXJJSA-N 418.584 2.823 30 40 HFEB CC1=NOC(=O)/C1=C\c1cc(Br)c(OCC(=O)O)c(Br)c1 409088407 JEVGOJQIQTUMJO-WAPJZHGLSA-N 419.025 2.991 30 40 HFEB COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC(OC)OC)ccc1O 5445627 YQSFQLKGMUOCSF-IBGZPJMESA-N 413.426 2.598 30 40 HFEB O=C(CSc1ncccc1Cl)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1 11247604 BWKWQOKTRRBMAK-UHFFFAOYSA-N 424.935 2.936 30 40 HFEB CN(C)CCN1C(=O)C(O)=C(C(=O)c2cn(C)c3ccccc23)[C@@H]1c1cccnc1 13688677 VIONZRBVDDFGFT-FQEVSTJZSA-N 404.470 2.713 30 40 HFEB COc1ccc(N2C(=O)C[C@H](SC(=N)N/N=C(\C)c3ccccc3O)C2=O)cc1 18006614 XDXZFJRTEKOUBV-QQZPLFJDSA-N 412.471 2.714 30 40 HFEB C=C(C)[C@@H]1CC=C(C)/C(=N\Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)C1 19328490 LQNVTCJYZGBBGY-LLWUOSFCSA-N 403.552 2.718 30 40 HFEB Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2)c1 32502859 IWGGUBGFJPVOSC-UGJKGHESSA-N 418.515 2.978 30 40 HFEB COc1cc(/C=N\N2CCOCC2)ccc1OS(=O)(=O)c1cc(C)ccc1C 38164921 WQQRGINMMKOHNT-STZFKDTASA-N 404.488 2.746 30 40 HFEB C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(C)ccc21 100875074 ATOZVYLRUIXCOO-MRCUWXFGSA-N 413.524 2.636 30 40 HFEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@@H]1c1ccccn1 102889005 SWOHEKVLKZUBRB-NHFXJNLRSA-N 409.486 2.854 30 40 HFEB N#C[C@]1(C(=O)O)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1 218212670 BPDRCHRYEYNIIR-VYDXJSESSA-N 406.257 2.983 30 40 HFEB CCOC(=O)COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OC 409208372 BEOYWQAPYBTISV-GRSHGNNSSA-N 418.362 2.900 30 40 HFEB CCOc1ccc(/C=N/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC 3525589 QAGQZUWDQLKICB-RCCKNPSSSA-N 404.488 2.865 30 40 HFEB CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1OC 5324520 CBNMAHZYJUFWRY-DBROBJPSSA-N 410.561 2.728 30 40 HFEB C=C(C)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(OCC)cc2)n(C)c1=O 12374029 ZOSPOGBSEWVVAG-OAHLLOKOSA-N 409.490 2.659 30 40 HFEB N#CC(C#N)=c1s/c(=C\c2ccccc2Br)c(=O)n1Cc1ccccc1 12565337 SKYQDWHFPPGEDV-ZDLGFXPLSA-N 422.307 2.747 30 40 HFEB CN1/C(=C\C(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)C(C)(C)c2ccccc21 17992004 PHKGSIUHWOCJPQ-MOSHPQCFSA-N 417.465 2.971 30 40 HFEB CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1/C(C)=N/CCN1CCOCC1 18244326 OQRHTNIRMXITES-PXLXIMEGSA-N 413.547 2.869 30 40 HFEB COc1ccc([C@]2(C)NC(=O)N(/N=C/c3cc(Cl)cc([N+](=O)[O-])c3O)C2=O)cc1 20935171 LLFDUSOPUKMDST-VTTDFXIBSA-N 418.793 2.764 30 40 HFEB Cc1cccc(N2CCN(CCCCNS(=O)(=O)c3cccc(C#N)c3)CC2)c1 30361135 RKHQBXFEZNHFFB-UHFFFAOYSA-N 412.559 2.747 30 40 HFEB CC1=C(C(=O)OCCC#N)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCCC#N)=C(C)N1 33689987 UTPXNFLURSEJBL-UHFFFAOYSA-N 424.413 2.743 30 40 HFEB CCn1cnnc1C1CCN(S(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)CC1 83843655 PNCGWKWWCQKDMT-UHFFFAOYSA-N 413.425 2.757 30 40 HFEB O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 101306619 SKMQESPWVCRPOH-NJOYMBDGSA-N 414.552 2.916 30 40 HFEB O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 101310921 AYLLUUFINLPSDM-JDGZLABWSA-N 400.525 2.921 30 40 HFEB C#CCOc1c(Cl)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1OC 409106297 RDIFKJLHOUJZCV-RSYJBZMQSA-N 409.847 2.958 30 40 HFEB CCOc1ccc(N2C(=O)N(Cc3cccc(C#N)c3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1 6817587 RHWCIORNCJZQQS-PMACEKPBSA-N 411.483 2.565 30 40 HFEB Cc1c(C#N)c(NC(=O)CN(C)Cc2ccc3c(c2)OCO3)n(C[C@H]2CCCO2)c1C 8325492 ZALVGLAQOWKEHC-GOSISDBHSA-N 424.501 2.955 30 40 HFEB Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccccc1 17147466 KGVQXBMCDNNDMU-HXUWFJFHSA-N 404.470 2.783 30 40 HFEB CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 23437936 AWORICLDDOOEHE-QFIPXVFZSA-N 422.504 2.796 30 40 HFEB C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cc(C(=O)O)ccc3C)c2C)C(=O)NC1=S 408902381 ICHGZHJOUZCFEB-LICLKQGHSA-N 423.494 2.913 30 40 HFEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O 409305891 OJZMEEMKICUJDD-UHFFFAOYSA-N 403.192 2.963 30 40 HFEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cccc(OC)c3)nnc12 3599483 AFKOVHYKDBPRQU-UHFFFAOYSA-N 421.482 2.970 30 40 HFEB C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@@H]1[C@@H](CN3CCN(c4ccccn4)CC3)C(=O)O[C@@H]1C2 4027396 RZVAWRGRSLEWCO-PYKARKRHSA-N 411.546 2.731 30 40 HFEB C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccccc3C(=O)O)c2C)C(=O)NC1=S 4711434 SSCWIMLGLPYALZ-LFIBNONCSA-N 409.467 2.605 30 40 HFEB CN(C)c1ccc(/C=C2\N=C(c3ccccc3)N(/N=C3\NC(=O)CS3)C2=O)cc1 5333942 INKSBIDSYAXIFX-ATVHPVEESA-N 405.483 2.517 30 40 HFEB CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@]12C(=O)Nc1ccccc12 9926787 CKTSZENEGAGBOA-SFDCACGMSA-N 420.421 2.634 30 40 HFEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccc(O)cc2)cc1 16741392 PRWCRZPNQPZKSA-FQEVSTJZSA-N 409.438 2.918 30 40 HFEB C=CCNC(=O)[C@H]1CN(Cc2ccccc2)C[C@]12CCc1ccc(OC)cc1C(=O)N2 19562110 IYUFZERJXMEKAW-RCZVLFRGSA-N 419.525 2.544 30 40 HFEB CN1C[C@@H](NC(=O)c2ccc(C#N)cc2)C[C@H]1c1nc(-c2ccc3c(c2)OCO3)no1 20464385 XUOFLCKKWSTTJC-IRXDYDNUSA-N 417.425 2.512 30 40 HFEB biogenic,in-vitro C=CCn1c(SCC(=O)NC(=O)NC2CCCCC2)nc2ccccc2c1=O 2622918 KDXDOOJUVUWVDV-UHFFFAOYSA-N 400.504 2.833 30 40 HFEB CCOC(=O)[C@H]1CCCN(CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)C1 9049428 VFTZYHPQFUFYMK-KRWDZBQOSA-N 412.490 2.832 30 40 HFEB C=CCn1c(N2CCN(C(=S)NCC)CC2)nc2sc3c(c2c1=O)CCCC3 12322963 HROMCRQPCXMMJZ-UHFFFAOYSA-N 417.604 2.539 30 40 HFEB C=CC(C)(C)[C@]12C[C@@H]3C(=O)N[C@@H](CC(C)C)C(=O)N3[C@H]1N(C(C)=O)c1ccccc12 15218338 BMRZKNPRSPWNNW-BWWCKNBVSA-N 409.530 2.975 30 40 HFEB biogenic,in-vitro O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1ccccc1 102515342 RVEVKOLYTIQQKW-YDJIHCHBSA-N 410.445 2.580 30 40 HFEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COS(C)(=O)=O 4083901 QZVWLKDDMXSPIK-LHZXLZLDSA-N 424.559 2.795 30 40 HFEB biogenic CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/c3cccc(O)c3)NC2=O)cc1 13685628 QDIAEQQIQBNDCJ-MRXNPFEDSA-N 413.455 2.817 30 40 HFEB C=CCN(c1ccc(C(=O)NCc2ccccc2-n2ccnc2)cc1)S(C)(=O)=O 20491057 CPYPOKHMCOLNGG-UHFFFAOYSA-N 410.499 2.754 30 40 HFEB O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1)c1ccccc1 101315288 RBVLGJOSDNYXEH-UGJKGHESSA-N 418.515 2.779 30 40 HFEB N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl 101315869 KBOAHYCHBAZFKG-XVHVMQSESA-N 404.300 2.508 30 40 HFEB CC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 408729542 GOPYBNCXYRTOLY-VOSMRYOYSA-N 417.534 2.890 30 40 HFEB CCn1nc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)c2ccccc2c1=O 3284628 UHQLGUMAZUJFNT-UHFFFAOYSA-N 404.426 2.520 30 40 HFEB C=CCNS(=O)(=O)c1cccc(C(=O)NCCNc2nc3ccccc3s2)c1 30670398 DPKCIJOMMVLXBZ-UHFFFAOYSA-N 416.528 2.603 30 40 HFEB Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccc(Cl)c1 102738534 IBMHQGZIYGMFFM-SELCWUDQSA-N 416.909 2.674 30 40 HFEB O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccs2)/C1=C(\O)c1cccs1 104210151 NWRVXISVSDIABU-HVESIFNPSA-N 418.540 2.954 30 40 HFEB C#CCOc1ccc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1Cl 408564812 FVWMZLIUESSCQY-ONTRVFCTSA-N 411.845 2.874 30 40 HFEB CCCCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCC#N)c(OC)c2)C1=O 409214801 YHVVTWJTQLLISX-WJDWOHSUSA-N 404.444 2.977 30 40 HFEB CCc1ccc(NC(=O)c2cccc(/N=C3/N[C@@H]4CS(=O)(=O)C[C@@H]4S3)c2)cc1 6739087 WRRLIQGXCODAIO-MSOLQXFVSA-N 415.540 2.991 30 40 HFEB O=C(COc1cccc(Cl)c1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 13059763 OLYKBZFMKZOEKW-UHFFFAOYSA-N 407.879 2.828 30 40 HFEB Cc1c2c(cc3c1O/C(=C/c1ccccc1)C3=O)CN([C@@H]1CCS(=O)(=O)C1)CO2 57173346 LLEKYKZQSYSWRR-AHUIGUKZSA-N 411.479 2.950 30 40 HFEB COc1ccc(-n2c(N)c(C#N)c(-c3ccc(OC)c(OC)c3)c(C#N)c2=O)cc1 96136974 AMIQIMIKAMPIAJ-UHFFFAOYSA-N 402.410 2.856 30 40 HFEB Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccccc1F 102752362 MIYRYWJJFJXKCV-WOOAAIBNSA-N 414.481 2.549 30 40 HFEB CC(C)OC(=O)COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Cl 409351655 YAVILGLZEYUAFY-UHFFFAOYSA-N 415.833 2.968 30 40 HFEB N#Cc1ccc(C(=O)Cc2nn3cnc4sc5c(c4c3nc2=O)CCCC5)cc1 585152461 KGDHFUGESVZAKK-UHFFFAOYSA-N 401.451 2.875 30 40 HFEB CC(=O)/C(=C/c1ccc(/C=C(\C(C)=O)C(=O)CCN(C)C)cc1)C(=O)CCN(C)C 1584692 SCYAPUUTFKHZBE-KBNZVFGVSA-N 412.530 2.673 30 40 HFEB CCc1ccc(NC(=O)CO/N=C(\C)c2ccc(S(=O)(=O)N(C)C)cc2)cc1 6046904 KLZZKCXVLWDTOE-PXLXIMEGSA-N 403.504 2.879 30 40 HFEB Cc1cc(N(CCC#N)C(=O)CN2C(=O)c3ccccc3S2(=O)=O)ccc1Cl 12924644 ZIRBNHNPBLBUBY-UHFFFAOYSA-N 417.874 2.740 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2)cc1 20057203 SFFSCTWHRCJGHG-FQEVSTJZSA-N 410.470 2.844 30 40 HFEB COC(=O)CSc1nc2n(n1)[C@@H](c1ccc(OC)cc1)C1=C(C[C@H](C)CC1=O)N2 22608607 YQDZRLSEFYSWOW-VOJFVSQTSA-N 414.487 2.820 30 40 HFEB CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1 101300212 YALBQUNRRKSQPX-ZNWLFMFGSA-N 409.577 2.790 30 40 HFEB C=CCOc1ccc(/C=c2\sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)cc1 2228563 HHBHVNHQQIAAMK-UYRXBGFRSA-N 419.462 2.856 30 40 HFEB C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(C)c(C)c3)cc2)C1 4551685 ZDGAUGMJWGTOAA-SFHVURJKSA-N 421.497 2.976 30 40 HFEB COc1ccc(Cl)cc1N1/C(=N/C(=O)C(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 5246437 NRDMTUIVLKIOAZ-YPGHYDSLSA-N 402.925 2.606 30 40 HFEB CCC(CC)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(OC)cc1 13133577 OHCPHPSIMRFATG-HTSCIXTASA-N 424.588 2.771 30 40 HFEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc(Br)c1O 100052264 QNEWOBXQZVZESB-NIAHSISMSA-N 405.248 2.694 30 40 HFEB CC/N=C1/S/C(=C\c2cn(CC(=O)NCCOC)c3ccccc23)C(=O)N1CC 100605018 WSNFWXSZPNRVJX-NOQVSKCTSA-N 414.531 2.716 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2OC)cc1C 102879591 BGYWKJQUCJOBRJ-JBCNATCCSA-N 424.497 2.996 30 40 HFEB COC(=O)c1cc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccccc3)C2=O)ccc1Cl 408743189 ZOWVXLNDVFZBHI-MNUWJXFPSA-N 415.858 2.893 30 40 HFEB CCOC(=O)COc1ccc(Br)cc1/C=N\N1C(=O)CSC1=S 409340021 OVGJVDNFTUESBU-SOFYXZRVSA-N 417.306 2.585 30 40 HFEB Cc1c2c(nn1-c1ccccc1)C[C@]1(C#N)C(=O)N=C(N)[C@@]1(C#N)[C@@H]2c1ccccc1 4694001 BBDJVXNRJCLOMS-FGCOXFRFSA-N 406.449 2.786 30 40 HFEB N/C(=N\C(=O)c1cccc(Br)c1)Nc1nc(=O)c2ccccc2s1 4816031 MQCDXZLRAWUCEY-UHFFFAOYSA-N 403.261 2.986 30 40 HFEB CCOC(=O)/C(=N\Nc1ccc([N+](=O)[O-])cc1)Sc1nnnn1-c1ccccc1 9354429 NYMPOXUXRBIYPI-XDJHFCHBSA-N 413.419 2.651 30 40 HFEB C=CCN1C(SCc2ccc(Br)cc2)=N[C@@H]2CS(=O)(=O)C[C@@H]21 11999322 LWHWHHOTVOSFBI-KGLIPLIRSA-N 401.351 2.706 30 40 HFEB C=CCOc1ccccc1CN1CCc2c(nc(N3C[C@H](C)O[C@H](C)C3)[nH]c2=O)C1 12182620 OALNIHBRNXDDHA-CALCHBBNSA-N 410.518 2.507 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)c(C)c1 17823211 FSKFGSKIPXEWOO-FQEVSTJZSA-N 409.486 2.929 30 40 HFEB C=CCN1CCN(c2ncc(-c3cc(OC)nc(OC)n3)c(-c3cccs3)n2)CC1 19550381 JQCVTRVSUYGAKQ-UHFFFAOYSA-N 424.530 2.987 30 40 HFEB COc1ccccc1NC(=O)[C@@H]1[C@H](c2ccccc2)Nc2c(C#N)cnn2[C@]1(C)O 72332755 TVRKPYGXKUYMKK-CNNODRBYSA-N 403.442 2.850 30 40 HFEB C[C@H]1C[C@@H](NC(=O)CCCC(=O)Nc2ccccc2C#N)C(=O)N1c1ccccc1 89920113 YFRVMJUGUFKBOV-OXJNMPFZSA-N 404.470 2.977 30 40 HFEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 101300573 LCLJQHGMBXBOBJ-JFOZHCFESA-N 422.478 2.809 30 40 HFEB COc1ccc(/C=N/NC2=NC(=O)C[C@@H](C(=O)Nc3ccc(OC)cc3)S2)cc1 3285891 LTQKXOUWEMTIOK-RHLNUJDMSA-N 412.471 2.654 30 40 HFEB CCOc1cccc([C@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)c1 3646252 GVVCUMDQMVBSJZ-INIZCTEOSA-N 401.422 2.637 30 40 HFEB Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccs1 17124215 KBUJWVHPSZWNDD-SFHVURJKSA-N 410.499 2.844 30 40 HFEB COc1cccc(/N=C(\O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c1 20767150 SNWSPYRBRZFAAW-UHFFFAOYSA-N 400.454 2.679 30 40 HFEB COc1ccccc1Cn1c(SC/C(O)=N/c2ncn[nH]2)nc2ccccc2c1=O 33175327 JMVYZOQWOGNYFY-UHFFFAOYSA-N 422.470 2.952 30 40 HFEB Cc1ccc(/C(O)=N/S(=O)(=O)c2ccc(Cl)cc2F)cc1S(C)(=O)=O 58404682 MTSYMPVCVBQOKB-UHFFFAOYSA-N 405.856 2.885 30 40 HFEB COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)cc1Br 222349230 GLOPETIXLBVFCT-BCMFWRLBSA-N 401.260 2.845 30 40 HFEB COCc1cc(C)n(CC(=O)Nc2ccc(Br)cc2F)c(=O)c1C#N 408599032 CWDDCTUVAXUSMG-UHFFFAOYSA-N 408.227 2.715 30 40 HFEB COc1cc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)ccc1OCC(N)=O 408964971 JGABRJGPZQMIAI-CXUHLZMHSA-N 401.419 2.590 30 40 HFEB COc1ccc(OCC(=O)N(CCC#N)c2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1 6944033 KDCNJMDCBSMYEC-UHFFFAOYSA-N 413.386 2.700 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)c(O)c1 20309732 WBWOLBLBQRIDSL-SFHVURJKSA-N 416.499 2.992 30 40 HFEB CN(C)S(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccc(C#N)cc3)nc2c1 32957379 FMAMGJTUARRJIH-UHFFFAOYSA-N 416.484 2.681 30 40 HFEB CC1(C)Cc2cccc(OCC(=O)NCC#CCOc3ccc4c(c3)OCO4)c2O1 90730653 HFQYEMYJALHTKR-UHFFFAOYSA-N 409.438 2.706 30 40 HFEB O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 101314098 GUMHUIILVRVSRT-QNWGQDPCSA-N 418.515 2.665 30 40 HFEB COc1ccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 101318635 XEWMXWBCFDRJSC-ZYGCFWSJSA-N 416.524 2.539 30 40 HFEB COc1cccc(C2=NN(C(=O)COc3ccc(C#N)cc3)[C@](O)(C(F)(F)F)C2)c1 408563093 IHEPTGFHPXQGGE-LJQANCHMSA-N 419.359 2.833 30 40 HFEB Cc1ccccc1-n1nc(C(=O)O)c(/C=C\c2ccc(C(=O)O)cc2)c(C#N)c1=O 409194875 DPWDTFCLULUFHC-FLIBITNWSA-N 401.378 2.979 30 40 HFEB Oc1ccccc1N1CCN(/C=N/c2nc3ccccc3nc2N2CCOCC2)CC1 3289926 KUPSWJPUTOAEHG-JJIBRWJFSA-N 418.501 2.654 30 40 HFEB C[C@@H](C1CC1)N(CC(F)(F)F)C(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1 5813378 XEVKODPOXBPSTP-LBPRGKRZSA-N 411.380 2.885 30 40 HFEB CCOc1cc(/C=N\N2C(=O)CSC2=S)cc(I)c1O 12630125 HLRRSJHPJDPMEH-RZNTYIFUSA-N 422.269 2.590 30 40 HFEB C[C@@H](O/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C(=O)N(C)c1ccccc1 14315104 NGBXZWHKNJRQSK-QFNCUCFLSA-N 412.446 2.833 30 40 HFEB O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 101306387 SMJKNEGAJIZQIQ-ZYGCFWSJSA-N 400.525 2.526 30 40 HFEB COc1ccc(CN2/C(=N\C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 102677025 PUTDCLIUUQUKDZ-JDGZLABWSA-N 422.572 2.873 30 40 HFEB COc1ccc(/C=N/n2c(C)nnc2SCn2nc(C)c([N+](=O)[O-])c2C)cc1 2733192 GIKXZSSUBAGZPX-GIJQJNRQSA-N 401.452 2.949 30 40 HFEB CCOc1cccc([C@@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)c1 3646250 GVVCUMDQMVBSJZ-MRXNPFEDSA-N 401.422 2.637 30 40 HFEB COc1ccccc1N1/C(=N/C(=O)Cc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 5244902 KHDJTHZFDMWGCW-MGVNEBLISA-N 416.524 2.539 30 40 HFEB C#CCOC(=O)C[C@H](C(=O)Nc1ccccc1[N+](=O)[O-])N1CCc2ccccc2C1 15228856 VKEITUDFTNTGQJ-HXUWFJFHSA-N 407.426 2.527 30 40 HFEB CN1C(=O)NC(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(C(=O)O)cc1 17027869 SBUSGWOLBUVKES-AWEZNQCLSA-N 401.378 2.913 30 40 HFEB CCCCN1C(=O)/C(=N\NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c2ccccc21 102399459 FZCUEAWKBPVOFI-ZZEZOPTASA-N 416.459 2.733 30 40 HFEB O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2)C1CCCCC1 102662771 KDXYRYJNXIPUTJ-VVHMEEEESA-N 422.528 2.597 30 40 HFEB C=CCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1cc(C)ccc1OC 408618824 GETJBNNWPWONGT-UHFFFAOYSA-N 402.516 2.539 30 40 HFEB COc1cccc(N2/C(=N/C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 5203928 MDXCEKDSRFCURL-HTSCIXTASA-N 416.524 2.539 30 40 HFEB COc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc4c(c3)OCCO4)NC2=O)cc1 6823309 XKQWKZIJVIWPQT-KRWDZBQOSA-N 413.455 2.714 30 40 HFEB C=CCOc1cccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c1 30940801 QSAODIFWCBZILC-IBGZPJMESA-N 402.472 2.726 30 40 HFEB C=CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nc2ncccc2c1=O 31615016 SVQVYNCYUJAZDH-UHFFFAOYSA-N 412.471 2.726 30 40 HFEB C=C(C)CN1CCN([C@@H](C(=O)O)c2cn(CCC(=O)O)c3cc(F)ccc23)CC1 36353262 BVUZTRJMSPLRAU-HXUWFJFHSA-N 403.454 2.575 30 40 HFEB C=CCn1c(S[C@@H](C)c2nc(C(C)(C)C)no2)nnc1[C@H]1CCS(=O)(=O)C1 36811238 WHMJVLKQIWGNMZ-RYUDHWBXSA-N 411.553 2.900 30 40 HFEB C=CCn1c(=N)c(C(=O)NCc2ccccc2Cl)cc2c(=O)n3ccccc3nc21 101143631 RDECIAIEONXZHY-UHFFFAOYSA-N 419.872 2.898 30 40 HFEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)s1 102876083 JDHIDHVTWVOFFD-UYTDBDHRSA-N 403.479 2.882 30 40 HFEB COc1cccc(N(CCCC(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)c1 222590227 WBGVTOVMVJVPTE-UHFFFAOYSA-N 401.488 2.946 30 40 HFEB CC(C)N1CCN(CC#CCOC2CCN(c3ncnc4ccccc34)CC2)CC1 1889128715 QFDNSZXZFKAKHB-UHFFFAOYSA-N 407.562 2.645 30 40 HFEB CCOC(=O)[C@@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)OC(C)C)C1 4327322 NPAPKFPTTBSRAE-HZPDHXFCSA-N 410.474 2.968 30 40 HFEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccccc2)cc1 16741350 YTHVHQSSPSMIAX-NRFANRHFSA-N 423.465 2.839 30 40 HFEB CN1/C(=C\C(=O)CN2C(=O)c3ccccc3CS2(=O)=O)C(C)(C)c2ccccc21 58358221 ZCCBWJHOZZNALF-NDENLUEZSA-N 410.495 2.853 30 40 HFEB O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1)C1CC1 101311427 VLAPYUISKPAMPQ-HKLFTGHQSA-N 404.435 2.717 30 40 HFEB C=C(C)COc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1 219785228 XSPWIYXMQIRNBH-UHFFFAOYSA-N 400.500 2.788 30 40 HFEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O 222284162 ROTCRKQINHPNEV-QIZVMIRESA-N 420.219 2.594 30 40 HFEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F)C1CC1 5246409 QHJFOVKUSNHYDR-SDJGWGIBSA-N 404.435 2.717 30 40 HFEB Cc1nn(CC(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)c(=O)c(C#N)c1C 14249064 RDKPVGOYWJQVAO-UHFFFAOYSA-N 419.416 2.762 30 40 HFEB C=CCNC(=O)CN1CCN(c2ncnc3cc(-c4ccc(F)cc4)sc23)CC1 32853506 DGCPEBZDSJYMDN-UHFFFAOYSA-N 411.506 2.922 30 40 HFEB C=CCn1c(SCC(=O)NC(C)C)nc2nc(N3CCCCC3)sc2c1=O 65320164 IVGNBAQTXGBYMX-UHFFFAOYSA-N 407.565 2.646 30 40 HFEB N#Cc1ccc(OC[C@@H](O)CN2CCCC[C@@H]2C(=O)Nc2ccc3c(c2)CCO3)cc1 72293986 WPGYMFSICFGOTR-RBBKRZOGSA-N 421.497 2.726 30 40 HFEB CN(C1=NS(=O)(=O)c2ccccc21)C1CCN(c2ncc(C#N)cc2Cl)CC1 1888928977 TXUZHFVJPXJMBG-UHFFFAOYSA-N 415.906 2.656 30 40 HFEB O=C(COc1ccc2c(=O)c(Oc3ccccc3)coc2c1)ON1C(=O)CCC1=O 3158665 YDSRTZVFTQEZDZ-UHFFFAOYSA-N 409.350 2.571 30 40 HFEB biogenic CC[C@@H](C(=O)OCC(=O)Nc1ccc(C#N)cc1)n1nnc(-c2ccc(Cl)cc2)n1 16288622 GDYSETOYCLVEQG-KRWDZBQOSA-N 424.848 2.998 30 40 HFEB COc1ccc(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl 32507691 IXXRMHJQYBFBOQ-GJSVEYNCSA-N 416.952 2.996 30 40 HFEB CS(=O)(=O)c1cccc(S(=O)(=O)/N=C(\O)CCc2c(F)cccc2F)c1 54488045 PZWXAVJOWRBKNI-UHFFFAOYSA-N 403.428 2.646 30 40 HFEB N#CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 60162731 AWGPRKLHXWHIOS-UHFFFAOYSA-N 413.499 2.945 30 40 HFEB CCCNC(=O)c1nnn(-c2cccc3c2CCN(c2ncccc2C#N)C3)c1C 69951503 NLRITDUGERUBFM-UHFFFAOYSA-N 401.474 2.545 30 40 HFEB O=C(COc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 15894395 WYHMBAYLASQSLP-XZHYIPMRSA-N 420.487 2.506 30 40 HFEB O=C1/C(=C/c2ccccc2Cl)Oc2c1ccc(O)c2CN1CCN(CCO)CC1 22468239 HGCKLTWKRCZSJM-MOSHPQCFSA-N 414.889 2.772 30 40 HFEB N#Cc1c(NC(=O)CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)sc2c1CCC2 34872296 NRQBIONCJTVAEV-UHFFFAOYSA-N 411.487 2.777 30 40 HFEB O=C(O)c1cc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccccc3)C2=O)ccc1Cl 408740139 IRUAFIWNQVTCBW-QOJWJBQSSA-N 401.831 2.805 30 40 HFEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccccc1Oc1ccc([N+](=O)[O-])cn1 409403632 IQHPXTGBUPYIFK-BIPCEHGGSA-N 404.382 2.923 30 40 HFEB O=C1Nc2ccccc2/C1=C1/SC(=S)N(/N=C2/C(=O)Nc3ccccc32)C1=O 5214037 LHVIXAKHWGWDGL-SQFISAMPSA-N 406.448 2.567 30 40 HFEB O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@H]1c1cccc(F)c1)c1ccccc1 11913802 AUNMAQIOPFJFGF-WMZOPIPTSA-N 415.442 2.591 30 40 HFEB CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 17287183 TYDJTKYPRTVNEB-GIRPMRAMSA-N 416.514 2.807 30 40 HFEB CCCOc1ccc(/C=N/NC(=S)NCCCN2CCOCC2)c(OCCC)c1 25357607 ALYZEQHXBRTBHO-HAVVHWLPSA-N 422.595 2.785 30 40 HFEB C=CCOc1ccc(C(=O)OCC(=O)Nc2ccccc2C(=O)NC2CC2)cc1OC 25991813 LWYAYTCCGBYAGP-UHFFFAOYSA-N 424.453 2.948 30 40 HFEB N#Cc1c(COC(=O)CCNS(=O)(=O)c2ccc(F)c(F)c2)cn2ccccc12 32898781 JLGKQEXONZYZHK-UHFFFAOYSA-N 419.409 2.501 30 40 HFEB CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 9159616 BTWYQMBYOICNAT-TWWIOWFMSA-N 417.350 2.851 30 40 HFEB CCN1CCN(c2ccc(NC(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)cc2C)CC1 12728370 VALFHOLZTUYKJX-UHFFFAOYSA-N 421.545 2.885 30 40 HFEB CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 12812273 PDWHNHFUFHBKHY-MWTRTKDXSA-N 413.518 2.795 30 40 HFEB CC(C)Cc1n[nH]c(/N=C(\O)CNC(=O)N2CCN(c3cccc(Cl)c3)CC2)n1 72401322 RONATECDZSIFPF-UHFFFAOYSA-N 419.917 2.776 30 40 HFEB C=CCOc1ccc(-c2nn3c([C@H]4CCCN(S(C)(=O)=O)C4)nnc3s2)cc1 1505838475 ZKIJJRWYLBANOX-AWEZNQCLSA-N 419.532 2.557 30 40 HFEB Cc1ccc(S(=O)(=O)OC[C@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1 3110793 CYSVPTYFLWVTRA-QGZVFWFLSA-N 409.529 2.862 30 40 HFEB Cc1c(/N=C/c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(=O)n(-c2ccccc2)n1C 4180746 UAJORFAEFYTFBE-HZHRSRAPSA-N 421.457 2.980 30 40 HFEB C[C@H](NC(=O)CN1C(=O)CS/C1=C\C(=O)C(C)(C)C)c1ccc2c(c1)OCO2 25586991 YSJDVYOCNNAGCK-SEAWGRMISA-N 404.488 2.625 30 40 HFEB CCCCCCC[C@H](O)CCC(=O)O[C@H](C)C(=O)N1CCN(c2ncccn2)CC1 101456498 IAZAHDGMBPUUQP-MOPGFXCFSA-N 420.554 2.559 30 40 HFEB O=C(Nc1ccc(F)cc1)c1cccc(/N=C2/N[C@H]3CS(=O)(=O)C[C@H]3S2)c1 6738970 LRTDSKHTNYSMOG-JKSUJKDBSA-N 405.476 2.568 30 40 HFEB C=CCN(CC=C)C(=O)COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 8928950 QMSCPSPNLKQMRI-UHFFFAOYSA-N 404.422 2.845 30 40 HFEB CCOC(=O)[C@@H](C#N)/C(=N\S(=O)(=O)c1ccc(Br)cc1)SC 16682104 MOXXPXLJJCVKKF-NRMVZKHRSA-N 405.295 2.602 30 40 HFEB C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(OC(C)=O)cc4)c(=O)n3n2)cc1 16736459 SWSUEWJPEJHXOW-UYRXBGFRSA-N 419.462 2.856 30 40 HFEB COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] 19805988 NBJYGOMMSDAPLY-GOSISDBHSA-N 402.403 2.753 30 40 HFEB C=CCN(C(=O)c1ccc(CS(C)(=O)=O)cc1)c1nc(C(=O)OCC)cs1 48302803 FZEAXFVYAMXXNG-UHFFFAOYSA-N 408.501 2.697 30 40 HFEB CCN(CC)S(=O)(=O)c1ccc2c(c1)C(=O)[C@@H](C#N)C(=O)N2Cc1ccccc1 103622055 JSEWEQGRVCBKKR-GOSISDBHSA-N 411.483 2.586 30 40 HFEB COC(=O)c1c(C)nc(O)nc1S[C@H](C)C(=O)N(CCC#N)c1ccc(F)cc1 514524552 FZNWPFDRVABCAL-GFCCVEGCSA-N 418.450 2.844 30 40 HFEB C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C1 4399784 KWSVYAVAJMLOSU-KRWDZBQOSA-N 407.470 2.668 30 40 HFEB COc1ccc(Cc2n[nH]c(N/N=C/c3c[nH]c4ccccc34)nc2=O)cc1OC 6681629 BEXDHQSRZDAGQH-FSJBWODESA-N 404.430 2.700 30 40 HFEB Cc1cc(C)n2c(SCC(=O)N(CCC#N)c3ccc4c(c3)OCCO4)nnc2n1 12687837 GZTPFLRSGSNXTI-UHFFFAOYSA-N 424.486 2.551 30 40 HFEB O=C1[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)N1/N=C/c1ccccc1I 15220005 GVEOHOQTPSOLTP-PPWWCNPISA-N 406.223 2.822 30 40 HFEB Cc1nc(C#N)c(N2CCN(C(=O)CN(C)[C@@H](C)c3ccc(Cl)cc3)CC2)o1 29719576 WGWCYCGRZFSMCP-AWEZNQCLSA-N 401.898 2.850 30 40 HFEB CC(C)CCn1c(SC/C(O)=N/c2ncn[nH]2)nc2cc3c(cc2c1=O)OCO3 33175274 CGMGBQOXJXXJAC-UHFFFAOYSA-N 416.463 2.670 30 40 HFEB CCCCCCCC(=O)O[C@@H]1[C@@H]2[C@@H](CC1(C)C)C(=O)[C@]13O[C@H]1C(=O)[C@]1(CO1)[C@]23C 85954136 WEFMOIXWHANDPP-DQHITVDOSA-N 404.503 2.999 30 40 HFEB CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F 100937917 YILWHVGTMXIZBP-RFJJIOGSSA-N 406.451 2.963 30 40 HFEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl 101060621 WQYPYONVBUROEM-HPJJITKJSA-N 423.741 2.724 30 40 HFEB CN(C)c1ccc(N2/C(=N\C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 102658171 DFSGCZVUNULZFM-JDGZLABWSA-N 421.588 2.934 30 40 HFEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccn2)cc1 102703653 JDTNSRXTENYKNZ-NHFXJNLRSA-N 409.486 2.854 30 40 HFEB CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@]34O[C@H]4C[C@@]21C 118936644 QEBOBFQKUHEXGB-CQETUWSJSA-N 402.487 2.513 30 40 HFEB COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)cc(Br)c1O 169616507 QNEWOBXQZVZESB-ASDOKNQKSA-N 405.248 2.694 30 40 HFEB C=CCN(Cc1ccc(C(=O)NC[C@@H]2CCCO2)cc1)S(=O)(=O)c1ccccc1 224470731 OTEZCYZBOOFJRO-FQEVSTJZSA-N 414.527 2.972 30 40 HFEB C=CCOc1ccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1 408630472 VCLJBZFHDKMQCK-UHFFFAOYSA-N 420.487 2.673 30 40 HFEB CCCCN/C(O)=N/S(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 1792723 FJXRSTVRIXBMID-UHFFFAOYSA-N 420.447 2.840 30 40 HFEB C=CCn1c(=O)c2c(nc3n2CC(C)=NN3Cc2cccc3ccccc23)n(C)c1=O 8704592 MVUOFJUUFCXMBC-UHFFFAOYSA-N 414.469 2.632 30 40 HFEB C=CCN1CCN([C@@H](c2ccc(OC)c(OC)c2)c2nnnn2C2CCCC2)CC1 19559939 IIDKSIBGFKSTBJ-NRFANRHFSA-N 412.538 2.698 30 40 HFEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccnc2)c1 102930131 XSGATOLUYYGUNV-NHFXJNLRSA-N 418.453 2.799 30 40 HFEB COc1ccc2nc(NC(=O)CN/C=C3/C(=O)Oc4ccccc4C3=O)sc2c1 1547201176 YUYQSWQWFBDDHE-UKTHLTGXSA-N 409.423 2.519 30 40 HFEB COc1ccc([C@@H]2C3=C(Nc4nc(N)[nH]c(=O)c42)c2ccccc2C3=O)cc1OC 4736965 RUWYWRYYMYYJJW-OAHLLOKOSA-N 402.410 2.534 30 40 HFEB O=C(Cc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 5267155 GUMHUIILVRVSRT-BZHIBMDNSA-N 418.515 2.665 30 40 HFEB C[N+]1(CC(=O)Nc2ccc(F)cc2)CCN(C(=O)/C=C/c2ccc(F)cc2)CC1 5577947 ODNNVVUMJZUVJJ-NYYWCZLTSA-O 400.449 2.906 30 40 HFEB C=CCc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)cc(OC)c1O 9260362 RTINBWMWDAESMX-BOPFTXTBSA-N 424.478 2.969 30 40 HFEB Cc1c(/C=N/Nc2nc(N)ncc2[N+](=O)[O-])c2ccccn2c1C(=O)c1ccncc1 12490501 FIJTZXOEHHLMEY-YSURURNPSA-N 416.401 2.600 30 40 HFEB Cc1ccc(O)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)c1 20310484 GIODAHCDTGSVCZ-OAQYLSRUSA-N 422.481 2.611 30 40 HFEB C/C(O)=N\c1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(c4ncccc4C#N)CC3)c2c1 32096670 PNZWVCVEPIDPNN-FQEVSTJZSA-N 418.457 2.990 30 40 HFEB Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)o1 33499102 RXRCDPOAZGEKHX-PVJNQWLSSA-N 402.388 2.559 30 40 HFEB CCOc1ccc(OCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1 34878980 VZRQXVRSKOWCJP-UHFFFAOYSA-N 417.487 2.573 30 40 HFEB N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)[C@H]2CC(=O)N(c3ccccc3)C2)CC1 40079802 KRMOPDFDONNLAJ-RXVVDRJESA-N 406.461 2.588 30 40 HFEB CC(C)c1ccccc1N1/C(=N\C(=O)CCCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21 101316590 BZWFBGPTPRVANY-BSMWSGRKSA-N 424.544 2.666 30 40 HFEB CCOC(=O)[C@@H]1CCCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@@H]32)C1 106536847 NNDFFLFUGPXXIM-VBNJGNSESA-N 405.535 2.787 30 40 HFEB biogenic C=CCn1cc(CN2[C@H]3CC[C@H]2c2cnc(N4CCC[C@H](CO)C4)nc2C3)c(C)n1 257367407 KZOGOCPWEHDVQQ-JLMWRMLUSA-N 408.550 2.638 30 40 HFEB COC(=O)COc1ccc([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc1OC 814156 RMSAHGKLPLEYQJ-OAQYLSRUSA-N 410.426 2.601 30 40 HFEB CCCCCCCC(=O)N[C@@H](N[C@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl 3106846 ADUZMCGYZNVDAN-WCQYABFASA-N 407.791 2.936 30 40 HFEB CCN1C(=O)[C@]2(C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCOC)c2ccccc21 6419907 JCPZJPPQSVZRNS-XMMPIXPASA-N 420.465 2.740 30 40 HFEB Cc1ccccc1Nc1nc(N)nc(COC(=O)[C@@H](C)Oc2ccc(C#N)cc2)n1 8394015 SOEGICDHBHTBJP-CQSZACIVSA-N 404.430 2.888 30 40 HFEB N#Cc1ccc(CN2CCN(C(=O)[C@@H]3CCCN(C(=O)c4cccs4)C3)CC2)cc1 13009060 QMDGGXREOFUAMM-HXUWFJFHSA-N 422.554 2.816 30 40 HFEB N#CCCN(C(=O)CSc1n[nH]c(=O)n1Cc1ccccc1)c1ccccc1F 16802290 FTXDCKSOSQFSGV-UHFFFAOYSA-N 411.462 2.798 30 40 HFEB O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@@H]1c1ccco1)c1ccc(Cl)cc1 27663815 VRGYMWJHORSISL-CZUORRHYSA-N 421.858 2.698 30 40 HFEB C/C=C/C1=CC2=C(CO1)C(=O)[C@](C)(O)[C@H](OC(=O)c1c(C)cc(OC)cc1O)C2 31168750 VNQRSFQBEKLVHZ-KXJNKWKMSA-N 400.427 2.745 30 40 HFEB biogenic,in-vitro O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1)c1ccccc1 32507302 CFVBDASXBSZZRB-SFEXGQDGSA-N 404.488 2.737 30 40 HFEB N#Cc1c(CCCNC(=O)CSCc2ccncc2)nn(-c2ccc(F)cc2)c1N 40153072 DVXBJNJCFJHPSV-UHFFFAOYSA-N 424.505 2.842 30 40 HFEB C=CCOc1cccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2C)S(C)(=O)=O)c1 220031472 LTLHLIWFUKQQJC-UHFFFAOYSA-N 419.459 2.873 30 40 HFEB C=CCNC(=O)c1ccccc1NC(=O)c1cccc(N(C)S(C)(=O)=O)c1C 222432577 VMFIGQNVRUDVBJ-UHFFFAOYSA-N 401.488 2.559 30 40 HFEB Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)Nc1cccc(C#N)c1 222759805 MMBBUZFOAYTSHM-UHFFFAOYSA-N 401.488 2.819 30 40 HFEB CCN(CC(=O)Nc1cccc(C#N)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1 226071158 XULZVYHSBUXLPT-UHFFFAOYSA-N 407.879 2.870 30 40 HFEB CCCCOC(=O)c1ccc(-n2c(=O)c(C#N)cc3c(=O)n4ccccc4nc32)cc1 6809407 NWLBFPOCVOIWGW-UHFFFAOYSA-N 414.421 2.827 30 40 HFEB COc1cccc(N2/C(=N/C(=O)Cc3cccs3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 9580952 VQZBPMXNHWPXNI-LHANULRTSA-N 422.553 2.601 30 40 HFEB CCCCOCCC/N=C(/S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 13683294 DQJXNYHAAKBNSK-UHFFFAOYSA-N 415.581 2.612 30 40 HFEB NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1/N=C/c1cc(Br)ccc1O 13691580 UXNIFZYYFSJXBZ-ODCIPOBUSA-N 412.247 2.577 30 40 HFEB C=CCNC(=O)CN1CCN(C(=O)[C@@H](C)Oc2ccc(-c3ccccc3)cc2)CC1 40073927 BVIJULIWRVGEPS-LJQANCHMSA-N 407.514 2.567 30 40 HFEB CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2Cl)[C@@H](C#N)C1 79017721 HFVJEVJXOGLNNC-LBPRGKRZSA-N 403.863 2.613 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccn2)cc1F 102737947 OFZUWEIGBOONDO-LFVOPCPISA-N 413.449 2.603 30 40 HFEB C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CC 224730868 OAYBRXDPDXCTNY-UHFFFAOYSA-N 413.499 2.702 30 40 HFEB C=CCn1c(SCC(=O)N2CCC(C(=O)OC)CC2)nnc1-c1ccccc1F 7155376 VCKIXMVIKXZLQP-UHFFFAOYSA-N 418.494 2.774 30 40 HFEB Cc1nc(-c2ccc(NC(=O)CN(C)S(=O)(=O)c3ccc(C#N)cc3)cc2)co1 12928125 ZLWHYNUBZGIZJN-UHFFFAOYSA-N 410.455 2.781 30 40 HFEB Cc1ccccc1CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1 16066246 BKPHGLDKVNOIAH-UHFFFAOYSA-N 411.527 2.626 30 40 HFEB C=CCn1c(SCC(=O)NC[C@@H]2COc3ccccc3O2)nnc1-c1ccncc1 16680124 DEOMSMFZBPPQAD-MRXNPFEDSA-N 423.498 2.574 30 40 HFEB O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1)c1cccc([N+](=O)[O-])c1 100879694 FFWFIOHYGYBJES-SVQNHAPJSA-N 417.468 2.510 30 40 HFEB COc1ccc(Cl)cc1N1/C(=N\C(=O)C(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 101307236 SHSILPJOEKIVPE-DGJUHVGCSA-N 416.952 2.996 30 40 HFEB Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccc(Cl)c1 13689839 JKIADOCRJIRAKQ-QGZVFWFLSA-N 402.882 2.820 30 40 HFEB COC(=O)[C@@]1(O)C(C(=O)c2ccccc2)=C(O)C(=O)N1c1cccc2ccccc12 19153164 CULUFMKLFMSJLO-QHCPKHFHSA-N 403.390 2.743 30 40 HFEB C=CCN1CCN([C@H](c2ccc(C)cc2)c2nnnn2Cc2ccc(OC)cc2)CC1 20141439 XYVIGQVUQDJKNY-HSZRJFAPSA-N 418.545 2.931 30 40 HFEB CN(CC(=O)Nc1cccc(C#N)c1)Cc1ccc(C(=O)NCC(F)(F)F)cc1 27295736 BHYSXNIYJNXQMV-UHFFFAOYSA-N 404.392 2.921 30 40 HFEB CN1C(=O)S/C(=C\c2ccc(OCC#N)c(I)c2)C1=O 408829751 XKGYJOPVUGEVHD-XFFZJAGNSA-N 400.197 2.860 30 40 HFEB Cc1ccc(N(CCC#N)C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)cc1 5585730 VCAKGTGLBIGFJN-UHFFFAOYSA-N 400.456 2.502 30 40 HFEB C=CCN1C(=O)[C@@]2(C(C(=O)c3ccccc3)=C(O)C(=O)N2CCOC)c2ccccc21 6732630 XTGSKESHZWFPLM-DEOSSOPVSA-N 418.449 2.598 30 40 HFEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1)C1CC1 9580729 GUGCKBVPENKQTQ-FHVLEXDMSA-N 420.434 2.597 30 40 HFEB CC(=O)c1ccc(OCC(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)cc1 33021744 DDGSFCOZRLSRCP-UHFFFAOYSA-N 417.469 2.657 30 40 HFEB Cc1noc(C)c1CN1CCN([C@@H](C(=O)O)c2c[nH]c3ccc(OCC#N)cc23)CC1 40288125 FDDSYYVXZMHBRT-OAQYLSRUSA-N 423.473 2.619 30 40 HFEB Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2[C@@H]2C[C@H]3CC[C@H]2C3)c1 245228968 KILWCWIZDXQLCF-JQDKXRNKSA-N 418.584 2.823 30 40 HFEB C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(COC(C)=O)C[C@H](OC(=O)[C@H](C)CC)[C@H]12 1549184087 AUUUQHHPTBRWNW-NWTFUFRBSA-N 406.475 2.634 30 40 HFEB COc1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCOCCO)cc1 4649774 UIFQQHCPYHUYST-CGIBVWHJSA-N 423.465 2.682 30 40 HFEB N/C(NC(=O)c1ccccc1)=C(/C(=O)c1ccccc1)S(=O)(=O)c1ccccc1 30822968 PGHCHPYUPWQSPR-QZQOTICOSA-N 406.463 2.901 30 40 HFEB C=CCOc1ccc(NC(=O)C2(NS(=O)(=O)Cc3ccc(F)cc3F)CC2)cn1 225928190 CGIBJZCPBPKURK-UHFFFAOYSA-N 423.441 2.515 30 40 HFEB C=CCNC(=O)c1c(N)n(/N=C/c2ccccc2OC)c2nc3ccccc3nc12 2395685 QEBHYTCRWBDILG-DHRITJCHSA-N 400.442 2.973 30 40 HFEB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@@H]2CCCN2/C=C/C(=O)C(F)(F)F)c1C 6566226 RAGRTTWDOCORNE-CFNZNRNTSA-N 414.380 2.670 30 40 HFEB N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 6659977 BLIARWDFBKRXQB-ZHCQSXIZSA-N 404.300 2.508 30 40 HFEB C#CCn1/c(=N\C(=O)CCS(=O)(=O)Cc2ccccc2)sc2cc(F)ccc21 12311158 SXMCVYXDNNGQIT-LSDHQDQOSA-N 416.499 2.908 30 40 HFEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(F)c1)c1ccccc1 19898492 WYJXMXJACIVMKA-HXUWFJFHSA-N 410.445 2.736 30 40 HFEB C=CCOc1c(Cl)cc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1OC 22074598 HGWRUCUBIOLOGQ-UHFFFAOYSA-N 410.923 2.893 30 40 HFEB NC[C@H](O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 100236734 KVUQLONSXVIRMZ-BYPYZUCNSA-N 405.179 2.764 30 40 HFEB Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2[C@@H]2C[C@@H]3CC[C@@H]2C3)c1 101309752 KILWCWIZDXQLCF-QGMQFBQTSA-N 418.584 2.823 30 40 HFEB C[C@H](NC(=O)CN(C1CC1)S(=O)(=O)c1ccc(C#N)cc1)[C@H]1C[C@H]2CC[C@H]1C2 245225196 PQCZBUHPKLUUPU-JWWIWJDOSA-N 401.532 2.652 30 40 HFEB C#CCOc1cc(OC)ccc1/C=C1/C(=O)NC(=O)N(c2ccccc2CC)C1=O 408868307 NXBNLOUXHIVULN-AQTBWJFISA-N 404.422 2.936 30 40 HFEB N#Cc1ccccc1S(=O)(=O)N1CC[C@H]2CN(c3ccc(C(F)(F)F)cn3)C[C@@H]21 1889205970 NVUKGINMXJQZQB-HOCLYGCPSA-N 422.432 2.871 30 40 HFEB C=CCSc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)s1 9632385 IJFNBKOEIPKSQE-NSHDSACASA-N 418.500 2.579 30 40 HFEB CCOC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(F)cc1 9926614 ASURSYTWUFYCTA-KRWDZBQOSA-N 412.461 2.815 30 40 HFEB NC(=O)NC(=O)[C@@H]1CC(=O)N(Cc2ccc(F)cc2)/C(=N/c2ccc(F)cc2)S1 15305077 PLVAULFRNIVDBE-BXPXOOBPSA-N 418.425 2.682 30 40 HFEB C=CCOc1ccccc1/C=c1\sc2nc([C@@H]3COc4ccccc4O3)nn2c1=O 16741946 LJCYCPRHQNQKMT-IZILLXMLSA-N 419.462 2.776 30 40 HFEB CCCn1nc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c2ccccc2c1=O 17843226 GVMANUCITJIHSE-UHFFFAOYSA-N 415.497 2.636 30 40 HFEB COc1ccc(Nc2nc3nonc3nc2N/N=C/c2cccc([N+](=O)[O-])c2O)cc1 38168894 CGWGFFXCOAMQMP-DJKKODMXSA-N 422.361 2.825 30 40 HFEB O=C(COc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F 9581119 LDLHRFMOSXOOPC-OVGZCAFISA-N 420.487 2.506 30 40 HFEB CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(Br)c(OCC#N)c(OC)c1 408984284 GJNNUTSQZRFWQJ-AWEZNQCLSA-N 424.251 2.551 30 40 HFEB O=C(O)CN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccccc1[N+](=O)[O-] 9363651 NCVQBTBIWQKPCG-IBOXJLQUSA-N 416.773 2.755 30 40 HFEB C#CC(C)(C)NC(=O)CN1CC[C@]2(CCC1=O)CC(=O)c1cc(Cl)ccc1O2 12086390 IFVPHDOEODPOFO-OAQYLSRUSA-N 402.878 2.585 30 40 HFEB O=C(COc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1 15894546 GISAZCXDKSHNHE-WFJJUKAGSA-N 420.487 2.506 30 40 HFEB Cc1cc(C)nc(SCC(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)n1 33021589 QHWBMBXIYOCWMY-UHFFFAOYSA-N 421.530 2.574 30 40 HFEB CCOc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCc1ccccc1C#N 59194409 QXYJRJBTKUYDNF-UHFFFAOYSA-N 419.437 2.970 30 40 HFEB NC(=S)N1N=C(c2ccccc2)/C(=N\Nc2ccccc2Br)C1=O 100530549 ZJNKXGLOHGBNDZ-XSFVSMFZSA-N 402.277 2.707 30 40 HFEB COC(=O)c1ccc(/N=C\[C@H]2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)c(C)c1 408760693 DGQVJVQSJWHJDE-VBHHZLGVSA-N 409.467 2.856 30 40 HFEB COc1ccc(-c2noc(CCN/C=C3/C(=O)Oc4ccccc4C3=O)n2)cc1OC 1547200970 QAEHAGFBSLYHDB-NTCAYCPXSA-N 421.409 2.572 30 40 HFEB C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(N(C)C)cc4)c(=O)n3n2)cc1 3649290 WJGIWHKMYSIYBK-RGEXLXHISA-N 404.495 2.997 30 40 HFEB COc1ccc(OC)c(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)c1 13990378 PSIZKQLLXCUOIU-UHFFFAOYSA-N 417.468 2.915 30 40 HFEB N#Cc1ccsc1NC(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)n1N 15280930 PTTFFDJEIMPOAG-UHFFFAOYSA-N 422.442 2.924 30 40 HFEB COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCO)ccc1O 18006881 HTHSPUADIQJKMF-QGZVFWFLSA-N 403.818 2.625 30 40 HFEB COc1ccc(CN2/C(=N/C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 18020587 PUTDCLIUUQUKDZ-HTSCIXTASA-N 422.572 2.873 30 40 HFEB C#CCN(C[C@@H]1CCCO1)C(=O)N[C@@H](C)c1cc(F)ccc1N1CCC(O)CC1 72271377 SYAFQYFRIRNGIV-LPHOPBHVSA-N 403.498 2.672 30 40 HFEB C=CCN(c1ccc(C(=O)N[C@@H](C)COc2ccc(OC)cc2)cc1)S(C)(=O)=O 218389902 QJACMDFSWVAAMP-INIZCTEOSA-N 418.515 2.845 30 40 HFEB C#CCOc1c(Br)cc(/C=C2\NC(=S)N(CCC)C2=O)cc1OC 409079974 HEKOIVWGPZOWBB-LCYFTJDESA-N 409.305 2.937 30 40 HFEB Cc1cccc(-n2nc(C(=O)O)c(/C=C\c3ccc(C(=O)O)cc3)c(C#N)c2=O)c1 409197606 KCCKJWDVHZIRHQ-YFHOEESVSA-N 401.378 2.979 30 40 HFEB CCCCNC(=S)N(C)/N=C/c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1 3298953 VRCSEKSTXPKUTF-VXLYETTFSA-N 407.525 2.815 30 40 HFEB C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(/N=C/c2ccc3c(c2)OCO3)C1=O 3396435 CLHCJVNOJYBICE-QSPUHLNFSA-N 403.341 2.818 30 40 HFEB C=CCN(S(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1OC 3446388 ASKDVFMUFSFIMO-UHFFFAOYSA-N 401.893 2.914 30 40 HFEB C/C(=N\N1CCN(C)CC1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O 8431933 UEPZFYVUMGXXSH-FOKLQQMPSA-N 424.452 2.766 30 40 HFEB COc1ccccc1N1/C(=N/C(=O)Cc2cccs2)S[C@H]2CS(=O)(=O)C[C@H]21 9510487 WJRUEKJVQCQIQW-FFCCVRBZSA-N 422.553 2.601 30 40 HFEB C=CCNS(=O)(=O)c1cc(C(=O)NCc2ccc(C(=O)OC)cc2)ccc1Cl 9835119 QTHBWRIGFZVHER-UHFFFAOYSA-N 422.890 2.521 30 40 HFEB Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccc(Cl)cc1 13724243 JZDHJNOCHZYPFB-KRWDZBQOSA-N 402.882 2.820 30 40 HFEB CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 36638576 RKZWEUWGSHBQRV-PRSZSOJNSA-N 400.953 2.983 30 40 HFEB COc1ccc(S(=O)(=O)/N=C(\O)[C@H](C)Oc2ccccc2C#N)c([N+](=O)[O-])c1 45099656 WMZFJBBHMDFAEB-NSHDSACASA-N 405.388 2.588 30 40 HFEB N#Cc1cccc(NC(=O)CSc2ncnc3nc(N4CCOCC4)sc23)c1 57507109 JNSZPGLCYGGJEM-UHFFFAOYSA-N 412.500 2.525 30 40 HFEB C/C(O)=N/S(=O)(=O)c1ccc(NS(=O)(=O)c2cccc(Cl)c2F)cc1 95447963 KHJQJFAWPFEXOP-UHFFFAOYSA-N 406.844 2.945 30 40 HFEB C=CCOc1c(Cl)cc(/C=C2/C(=O)N(CC(=O)OC)C(=S)N2C)cc1OCC 409212140 PLKLYCREVCKACM-ZROIWOOFSA-N 424.906 2.876 30 40 HFEB CCN(CC)c1ccc(N2/C(=N/C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 18038310 PTNFQYGSXNNQOE-LGCYAQKOSA-N 407.561 2.544 30 40 HFEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccn2)cc1 20230409 POWJYSRKYRLDSU-FQEVSTJZSA-N 407.470 2.786 30 40 HFEB O[C@@H](COC(C(F)(F)F)C(F)(F)F)CN1CCN(c2ccc(F)cc2)CC1 25329568 PVALXYHYGFSBPD-CYBMUJFWSA-N 404.326 2.818 30 40 HFEB COc1ccc(S(=O)(=O)NCC2CCN(c3ncccc3C#N)CC2)cc1Cl 70922540 OCZQWRMJKBVYLY-UHFFFAOYSA-N 420.922 2.810 30 40 HFEB C#CCOc1ccc(Br)cc1/C=N/N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1 100237163 JYVQOJIERXJOCT-MVTDEIHGSA-N 413.271 2.992 30 40 HFEB Cc1ccc(N2C(=O)[C@@H](/C=N\c3ccc(N4CCOCC4)cc3)C(=O)NC2=S)cc1 408765180 KMZARCALXLLCKA-CSMVZQPBSA-N 422.510 2.598 30 40 HFEB C=CCc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(OC)c1OCC(=O)O 408851785 GDDOKWAKGZWLHA-CIAFOILYSA-N 418.471 2.508 30 40 HFEB Cc1cc(C)c(C(=O)COC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)cc1C 6560096 NZDWMXIAJPIRII-UHFFFAOYSA-N 414.483 2.844 30 40 HFEB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)OCc3ccc(C#N)cc3)cc2)C[C@@H](C)O1 8389912 VSCBTSXBGQPKGF-HZPDHXFCSA-N 414.483 2.713 30 40 HFEB CCCCCCCCCC#CCOC(=O)CCc1nc2c([nH]1)c(=O)[nH]c(=O)n2C 97971443 GTBLPZRHEPRPQY-UHFFFAOYSA-N 402.495 2.570 30 40 HFEB CCCCCCCCCCCC(=O)NCCC[N+](C)(C)C[C@@H](O)CS(=O)(=O)O 100071280 IXOCGRPBILEGOX-LJQANCHMSA-O 423.640 2.739 30 40 HFEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1)c1cccc([N+](=O)[O-])c1 101122938 FFWFIOHYGYBJES-MKRGEVTBSA-N 417.468 2.510 30 40 HFEB C=CCOc1ccc(NC(=O)C(C)(C)NS(=O)(=O)Cc2ccccc2F)cn1 225922711 SNJDERDOUGLFJW-UHFFFAOYSA-N 407.467 2.622 30 40 HFEB O=C1C(Br)=CC(=NS(=O)(=O)c2ccccc2)C=C1Br 1509265 DLDKUYJBRIGKML-UHFFFAOYSA-N 405.067 2.957 30 40 HFEB Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccccc1)n2Cc1ccc(Cl)cc1 4550443 YIVHXZPXHLVWIX-SSDVNMTOSA-N 408.849 2.571 30 40 HFEB Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccnc1 13691393 LHMBWRXFSFBGSQ-IBGZPJMESA-N 403.442 2.605 30 40 HFEB Cc1c(/C=N/c2ccc(S(N)(=O)=O)cc2)c(O)n2c(nc3ccccc32)c1C#N 16249478 ONIDNSSIFPDBKU-FOKLQQMPSA-N 405.439 2.771 30 40 HFEB C=CCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1OC 20009350 SMKQWQWCWARMAE-MRXNPFEDSA-N 408.907 2.540 30 40 HFEB Cc1cccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 101312451 YQSNXQQWPQRUGG-UGJKGHESSA-N 418.515 2.978 30 40 HFEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@@H]1c1ccc([N+](=O)[O-])cc1 102864807 KOISIONAFAVLJJ-HVESIFNPSA-N 400.387 2.954 30 40 HFEB C=CCNc1ccc(C(=O)O)cc1S(=O)(=O)NCCc1ccc(OC)c(OC)c1 217489322 FDRWOGFIFCQNJP-UHFFFAOYSA-N 420.487 2.521 30 40 HFEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 409146983 UUEMEFZFLRZYSW-UHFFFAOYSA-N 415.515 2.570 30 40 HFEB CC(C)(C)OC(=O)N1CCO[C@@H](c2cccc(C#Cc3cnn4cccnc34)n2)C1 2037844382 URXPJKDAMPPGSR-LJQANCHMSA-N 405.458 2.833 30 40 HFEB O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccccc2F)/C1=C(\O)c1ccco1 4312314 YBNDXGWEGLYFGF-WOOAAIBNSA-N 414.433 2.563 30 40 HFEB CCN(CC)S(=O)(=O)c1cc(NC(=O)COc2ccc(C#N)cc2)ccc1C 5443729 MDKIAMKRPLCPMB-UHFFFAOYSA-N 401.488 2.915 30 40 HFEB N#CCSC1=Nc2ccccc2C2=N[C@@H](CCC(=O)NCc3ccccc3)C(=O)N12 6918735 ZGHHVPAQNVADAJ-SFHVURJKSA-N 417.494 2.998 30 40 HFEB C=CCn1c(=S)sc2c(=O)n(CC(=O)[C@H](C#N)c3nc(C)cs3)cnc21 23106921 LBKUMECUWJDKPB-JTQLQIEISA-N 403.514 2.816 30 40 HFEB Cc1nc(C#N)c(N2CCN(C(=O)CSc3nc4ccccc4nc3C)CC2)o1 32816691 DNONKSOAANWSEU-UHFFFAOYSA-N 408.487 2.547 30 40 HFEB Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccs1 102486179 VRJHGACGPYORIT-BDBAMQCISA-N 410.499 2.688 30 40 HFEB Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccccc1F 102752365 MIYRYWJJFJXKCV-LFVOPCPISA-N 414.481 2.549 30 40 HFEB C=CCN(c1ccc(C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)cc1)S(C)(=O)=O 222680433 BFNYCWOFAULRNA-HNNXBMFYSA-N 416.499 2.901 30 40 HFEB C=CCSc1nnc(NC(=O)[C@@H](C)N(c2ccc(C)cc2)S(C)(=O)=O)s1 223200133 RQGOPUKSNLVLQZ-GFCCVEGCSA-N 412.562 2.918 30 40 HFEB N#Cc1cccc(C(=O)N2Cc3ccnn3[C@H](CC(=O)NCc3cccs3)C2)c1 585095915 UKUZBYWPWQKYGN-GOSISDBHSA-N 405.483 2.720 30 40 HFEB C=CCn1c(C)cc(C(=O)COC(=O)CNC(=O)c2ccc([N+](=O)[O-])c(C)c2)c1C 3362010 ASHCFKCEJQCPJB-UHFFFAOYSA-N 413.430 2.663 30 40 HFEB Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)O[C@]3(C)[C@H]([N+](=O)[O-])CS(=O)(=O)[C@@H]23)cc1 4784675 IZDMXNTUZUAPBC-QRKMNUTDSA-N 419.499 2.953 30 40 HFEB CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1OC 5374497 NREWCRFOAXRHAL-RPHIFESESA-N 402.925 2.750 30 40 HFEB CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)cc1 9411263 APQLJYIMWISDAQ-SFHVURJKSA-N 417.483 2.734 30 40 HFEB COCCNc1oc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)nc1C#N 12421240 SRHZDLWAMYBDSQ-UHFFFAOYSA-N 404.492 2.692 30 40 HFEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccnc2)c1 17146982 ASHRKSCTEXPJQI-FQEVSTJZSA-N 418.453 2.955 30 40 HFEB NC(=O)COc1cccc(/C(O)=N/S(=O)(=O)c2c(Cl)cccc2Cl)c1 48593618 QXLIHPZRJMLMAN-UHFFFAOYSA-N 403.243 2.551 30 40 HFEB COCCNC(=S)N/N=C1/C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21 102977151 UCHNPDKMTYCURP-OQKWZONESA-N 402.907 2.701 30 40 HFEB O=C(Cc1ccc(/N=C/c2ccccc2O)cc1)N[C@@H](C(=O)O)[C@@H](O)c1ccccc1 2105922 JYZFIZWUQUAQIB-RVZOMNRZSA-N 418.449 2.988 30 40 HFEB biogenic COc1ccc(/C=N/n2c(C)n[nH]c2=S)cc1Cn1nc(C)c([N+](=O)[O-])c1C 2793720 PBKQSIJLEODTHH-QGMBQPNBSA-N 401.452 2.910 30 40 HFEB Cc1ccc(C(=O)/C(=C(\S)NCCCN2CCOCC2)[n+]2ccccc2)cc1C 3261683 MAVYXLKKKLRPSW-UHFFFAOYSA-O 412.579 2.842 30 40 HFEB COc1ccc(-c2noc(CNS(=O)(=O)c3ccc(/N=C(\C)O)cc3)n2)cc1 4998239 SQRKKQNFWYPTGR-UHFFFAOYSA-N 402.432 2.832 30 40 HFEB Cc1cc(C)c(C#N)c(SCC(=O)N2CCN(C(=O)c3cccs3)CC2)n1 8193451 IXRVEAUIRKFDCS-UHFFFAOYSA-N 400.529 2.708 30 40 HFEB O=C(Cc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F 8994693 IIMHMXXKBCBRDS-AWBIDYJKSA-N 422.478 2.809 30 40 HFEB C=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nnc1-c1cnccn1 16755589 UYNSYKRCDOWNQF-UHFFFAOYSA-N 409.475 2.610 30 40 HFEB Cc1nc(SCC(=O)NC2(C#Cc3cncc(C(N)=O)c3)CCCCC2)oc1C 19559447 OGYDXKVIKCHJCY-UHFFFAOYSA-N 412.515 2.748 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(F)c2)cc1F 102751713 WXHZLBDUKUFMCP-LFVOPCPISA-N 416.424 2.957 30 40 HFEB COC(=O)CON=C(C(=O)Sc1nc2ccccc2s1)c1csc(N)n1 255991511 OAMJLTUHASKYSM-UHFFFAOYSA-N 408.486 2.548 30 40 HFEB CC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 408729540 GOPYBNCXYRTOLY-FGGAIWKESA-N 417.534 2.890 30 40 HFEB CSc1ccc(NC(=O)CSc2sc3c(=O)[nH]c(=O)[nH]c3c2C#N)cc1 4993688 RDGQJVQGSHZJIX-UHFFFAOYSA-N 404.498 2.602 30 40 HFEB COc1ccccc1N1/C(=N/C(=O)C2CCCCC2)S[C@@H]2CS(=O)(=O)C[C@@H]21 5325226 PQBOUERFOZOMQM-LPYRORPOSA-N 408.545 2.877 30 40 HFEB CCOc1cc(/C=N/NC2=NC(=O)CS2)ccc1OC(=O)c1ccc(F)cc1 6537619 JAGIQQOWUFHUIC-UFFVCSGVSA-N 401.419 2.997 30 40 HFEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 9448555 SKZOQSCKAPYVMB-XWSZJYODSA-N 412.842 2.980 30 40 HFEB C#CCNS(=O)(=O)c1ccc(C(=O)NCCSc2ccc(Cl)cc2)cc1 26073547 KEZHGKVACGXIAM-UHFFFAOYSA-N 408.932 2.774 30 40 HFEB CC1(C)CC(NC(=O)[C@@]23CC[C@](C)(c4nc(C#N)c(C#N)nc42)C3(C)C)CC(C)(C)N1 100932199 IFRPVIJQDXFDJC-DNQXCXABSA-N 420.561 2.974 30 40 HFEB CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1 101315543 JAGRPNCDBHGLMY-SFEXGQDGSA-N 412.552 2.901 30 40 HFEB O=C(O)c1cccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c1 408741705 NJCUEFWYVVIEKC-IEEVUCOHSA-N 401.831 2.805 30 40 HFEB CCOc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)ccc1OCC(N)=O 408863109 LAWNHNUZABBSEK-YVLHZVERSA-N 415.446 2.980 30 40 HFEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1N=Cc1ccc(I)cc1 408918984 RKRBOBLXHUJDDL-WGGGBPLMSA-N 418.234 2.678 30 40 HFEB CC(C)OP(=O)(OC(C)C)/C(=N\OC(=O)c1ccc([N+](=O)[O-])cc1)C(N)=O 4480193 KUTQYFHQYNZUFS-VKAVYKQESA-N 401.312 2.594 30 40 HFEB CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(Cc2cccc3ccccc23)n1N 6256725 KEFVOWQECUUMME-OAQYLSRUSA-N 408.531 2.882 30 40 HFEB COc1ccc(/N=C(\O)Cc2cc(OC)c(OC)c(OC)c2)cc1NS(C)(=O)=O 12823018 SDHAMVMDYGBRRT-UHFFFAOYSA-N 424.475 2.923 30 40 HFEB CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 16740943 WITOUCMTRQHRRB-RFJJIOGSSA-N 422.450 2.987 30 40 HFEB Cc1ccc(OCc2nnc(S[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)n2N)c(C)c1 32853963 NKHSCEIZUJHGPJ-QRWLVFNGSA-N 416.551 2.723 30 40 HFEB N#Cc1ccc(N2C[C@H]3CN(C(=O)Cc4ccccc4Br)C[C@H]3C2)nc1 1888881904 LMFBJARGOZSEOO-CALCHBBNSA-N 411.303 2.853 30 40 HFEB COCCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccccc1)C1=C(N2)c2ccccc2C1=O 3646359 WEZSWDHYGQCHPV-KRWDZBQOSA-N 415.449 2.738 30 40 HFEB N#Cc1ccc(NC(=S)N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4ccccc4)CO[C@H]23)cc1 3841717 JPCXKDGCRKWFMC-WJFTUGDTSA-N 424.482 2.628 30 40 HFEB biogenic,in-vitro C=C(C)Cn1c(=O)c2c(nc3n(-c4ccccc4OCC)c(C)c(C)n23)n(C)c1=O 4370536 WHWNNTFNGYHIGH-UHFFFAOYSA-N 407.474 2.730 30 40 HFEB COc1cc(C2=NO[C@]3(CC(=O)N(c4ccc(F)cc4)C3=O)C2)ccc1OCC#N 5322564 TXKNRPXNKPAJNU-NRFANRHFSA-N 409.373 2.563 30 40 HFEB O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccco2)/C1=C(\O)c1ccc(F)cc1 102540060 DBKROYIROXBXMS-LFVOPCPISA-N 414.433 2.563 30 40 HFEB Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)O[C@]3(C)[C@@H]([N+](=O)[O-])CS(=O)(=O)[C@H]23)cc1 102671366 IZDMXNTUZUAPBC-GMLUQMLDSA-N 419.499 2.953 30 40 HFEB C=CCSc1nnc(NC(=O)c2cccc(N3CCCCS3(=O)=O)c2)s1 224904661 LKWLNUYQJWQRFO-UHFFFAOYSA-N 410.546 2.999 30 40 HFEB C=CCOc1cccc(NC(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)c1 408615444 AEBRUAZIJVKJQD-UHFFFAOYSA-N 404.488 2.973 30 40 HFEB CCOC(=O)C1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OC(C)C)CC1 4326291 AQOREZNFLOCXGH-INIZCTEOSA-N 410.474 2.968 30 40 HFEB Cn1c(=O)n(C)c2cc(/C=N/Nc3ccc([N+](=O)[O-])cc3)c(Br)cc21 6925480 UBWHDLJXMXIJDP-GIJQJNRQSA-N 404.224 2.994 30 40 HFEB COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccnc1 13687850 VBFRCWJERFRKFH-IBGZPJMESA-N 413.449 2.759 30 40 HFEB COc1cc(/C=N/n2nnnc2N)cc(Br)c1OCc1ccc(F)cc1 16195506 LVVMBRZSPYOIGE-DNTJNYDQSA-N 421.230 2.627 30 40 HFEB N#Cc1ccccc1N1CCCN(C(=O)Cn2c(S)nnc2-c2cccs2)CC1 58113313 OZYMZFJXVNUBKK-UHFFFAOYSA-N 424.555 2.906 30 40 HFEB C=CCOc1ccc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC 107852482 FCAMEYYIESGIKK-GDNBJRDFSA-N 412.398 2.733 30 40 HFEB C[C@]12CC[C@@H]3[C@H](CCC4=C[C@H](O)CC[C@@]43/C=N/O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 252694058 HSAWPLMZZCZALC-LDPOFCLDSA-N 401.503 2.965 30 40 HFEB biogenic Cc1ccc([C@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCN(C)C)o1 4312334 XKODAJHYYRXWML-IBGZPJMESA-N 422.485 2.992 30 40 HFEB CCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN(C)C)cc1OC 6784147 IIPJPHLPFVVDRV-WOOAAIBNSA-N 414.458 2.670 30 40 HFEB Cc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)cc1 12558775 ALJGHMCFAHISCX-BUVRLJJBSA-N 416.485 2.811 30 40 HFEB N#Cc1cccc(S(=O)(=O)N2CCN(C(=O)c3cccc4ccccc34)CC2)c1 12936922 OWOXIVZAQKEHDF-UHFFFAOYSA-N 405.479 2.858 30 40 HFEB N#Cc1cccc(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)c1 32760566 ZAGSBDZKPWNVEF-UHFFFAOYSA-N 409.511 2.544 30 40 HFEB C=CCN(C)S(=O)(=O)c1ccc(NCC(=O)NC2(C#N)CCCCCC2)cc1 55863292 DVJKVFUMSVCGKW-UHFFFAOYSA-N 404.536 2.638 30 40 HFEB C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 105347852 GOAQEOPMALZDEP-IIDUDMPTSA-N 416.524 2.756 30 40 HFEB Cc1ccccc1-n1c(=C(C#N)C#N)s/c(=C\c2ccc(Br)cc2)c1=O 3362243 DVDKBYINQNRANS-ZDLGFXPLSA-N 422.307 2.997 30 40 HFEB C=CCOc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)CC)c3ccccc3O2)cc1 13682563 YJTRVGDGCYTPOP-LJQANCHMSA-N 402.472 2.807 30 40 HFEB N#C[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)NC12CCCC2 14608386 KKGPKCHLLNEEPD-MRXNPFEDSA-N 405.424 2.766 30 40 HFEB Cc1cc(C(=O)Cn2cc([N+](=O)[O-])cc(C#N)c2=O)c(C)n1-c1ccc2c(c1)OCO2 19229812 WGMBVLSBQUUKPT-UHFFFAOYSA-N 420.381 2.647 30 40 HFEB CC(C)OCCCn1c(SC/C(O)=N/c2ncn[nH]2)nc2ccccc2c1=O 33175343 OUAGUDSMTMBNLF-UHFFFAOYSA-N 402.480 2.710 30 40 HFEB CCN(C[C@H](C)C#N)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 47533888 PLSWDNFAEBBMIF-MRXNPFEDSA-N 403.548 2.584 30 40 HFEB O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@@H]1/C=N/c1ccc(O)cc1 408740079 DADGZTXKPINTDW-MRGVZLDZSA-N 418.272 2.921 30 40 HFEB COc1cc(/C=N/NS(=O)(=O)c2ccc(F)cc2)cc(Br)c1O 408860102 SDWLQEZPXKYNPK-CAOOACKPSA-N 403.229 2.615 30 40 HFEB C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)C(=O)NC1=S 408903605 UFGBXSDFRFXPQF-LDADJPATSA-N 423.450 2.987 30 40 HFEB C#CCOc1c(CC=C)cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1OCC 409138913 JRJLNZWCDCMUPY-LFIBNONCSA-N 401.440 2.947 30 40 HFEB CCn1c(Sc2ccc([N+](=O)[O-])cc2/C=N/NC(N)=S)nnc1-c1ccco1 409189799 SVODXKWCSUGPHJ-GIJQJNRQSA-N 417.476 2.785 30 40 HFEB CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)cc1OC 2245110 CKMCSSIATOLUIL-KRWDZBQOSA-N 403.431 2.567 30 40 HFEB C=CCN1C(=O)N[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C(C(=O)OCCOC)=C1C 7551013 XSEOAPQHDVVYQX-MRXNPFEDSA-N 409.826 2.964 30 40 HFEB N#Cc1ccc(CN2CCN(C(=O)Cc3cc(Cl)c4c(c3)OCCO4)CC2)cc1 24612885 BLQNJVDNPFCUJS-UHFFFAOYSA-N 411.889 2.870 30 40 HFEB Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2)cc1 32506209 CREIDUHOFFQDFD-JDGZLABWSA-N 400.525 2.839 30 40 HFEB CC(C)SC1=NSC2=NC(=O)/C(=C\C3=CO[C@H]4C=CC=C[C@@H]4C3=O)C(=N)N21 41077876 WIMGYEDGXVLZCQ-UZLWCZJMSA-N 400.485 2.842 30 40 HFEB C=CCn1cc(CN2CCc3c(O)nc(N4CCOCC4)nc3C2)c2ccccc21 72335522 OYLUWIYORONHCM-UHFFFAOYSA-N 405.502 2.718 30 40 HFEB Cc1cc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2C#N)ccc1OC(C)C 79017711 GCOLWFIIAHMSBZ-MRXNPFEDSA-N 423.535 2.916 30 40 HFEB COc1cccc([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCN(C)C)c1 102539378 RKYNRONQDIDYGD-HVESIFNPSA-N 415.515 2.752 30 40 HFEB CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)Cc2noc3ccccc23)cc1 103298648 QYXNBVWGIYCDAV-NMWGTECJSA-N 412.471 2.822 30 40 HFEB CCOC(=O)COc1ccc(/C=N/n2c(S)nnc2CC)cc1Br 408878383 AFTODZARICDRRI-CAOOACKPSA-N 413.297 2.716 30 40 HFEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 409133815 QKMYDMZBXDHPRG-UHFFFAOYSA-N 415.515 2.624 30 40 HFEB CCOC(=O)Cn1c(C)c(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc21 409343653 IKEYLNKIOCUZTD-UHFFFAOYSA-N 404.426 2.811 30 40 HFEB CCOc1cc(/C=N/N2C(=O)CSC2=S)cc(I)c1O 9234335 HLRRSJHPJDPMEH-LHHJGKSTSA-N 422.269 2.590 30 40 HFEB O=C(Cc1cccs1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 9453140 VENLNVYLDQBVMF-CMQBPOAVSA-N 420.581 2.630 30 40 HFEB N#Cc1c(COC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cn2ccccc12 14728641 RFZDIHINNDTSAS-UHFFFAOYSA-N 406.398 2.913 30 40 HFEB Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCNCCO)cc1 25179890 OIVYYRFRTWNEKT-IBGZPJMESA-N 414.889 2.809 30 40 HFEB CCC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)cc1 36794796 CYKBGSBXQCLUOA-QFIPXVFZSA-N 404.426 2.557 30 40 HFEB C#CCOc1ccc([C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OCC 408563271 AELALOBJGVOMMN-PCUYSCTGSA-N 421.453 2.666 30 40 HFEB C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)NCC(=O)O)CC[C@@]43C)[C@H]1CC[C@H]2O 504207542 UMCOPRVWQAHGFW-KBTIULCISA-N 418.534 2.884 30 40 HFEB N#Cc1c(F)cccc1-n1ccc(NC(=O)[C@H]2CCN(Cc3ccccc3)C2=O)n1 1154042820 NHCQXRJZUMPUHR-MRXNPFEDSA-N 403.417 2.870 30 40 HFEB CN(C)c1ccc(/C=N/NC(=N)S[C@@H]2CC(=O)N(Cc3ccccc3)C2=O)cc1 3013157 MQUHVPPOJMAQDN-ZMPUUUETSA-N 409.515 2.672 30 40 HFEB C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(C)c(C)c3)cc2)C1 4551684 ZDGAUGMJWGTOAA-GOSISDBHSA-N 421.497 2.976 30 40 HFEB C[C@@H](C(=O)/C=C1\NCCc2cc3c(cc21)OCCCO3)N1C(=O)c2ccccc2C1=O 5428391 YRTDJWYFZIMEBI-QIQQCEGHSA-N 418.449 2.588 30 40 HFEB biogenic CCc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(N4CCOCC4)[nH]c(=O)c32)cc1 20673830 DARVPFSRMOWTLG-GOSISDBHSA-N 406.486 2.733 30 40 HFEB CCOC(=O)Oc1ccc2c3c1O[C@H]1C(=O)C=C[C@H]4[C@H](C2)N(C(=O)OCC)CC[C@]314 100393382 OIMGGBNBEIKFKD-DHJMFYJESA-N 413.426 2.763 30 40 HFEB biogenic,in-vitro COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)cc1F 102747607 KGOTXNZLAPNART-HVESIFNPSA-N 404.463 2.879 30 40 HFEB COc1cc([C@H]2NC(N[N+](=O)[O-])=NC(C)=C2C(C)=O)ccc1OCc1ccccc1 408732717 XUZFQOJHWSAHNN-HXUWFJFHSA-N 410.430 2.919 30 40 HFEB CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(CC)CC)cc1 11907282 ZKPWKKPNZGBELO-BPNFLLTHSA-N 409.577 2.934 30 40 HFEB CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccccc2[N+](=O)[O-])c([N+](=O)[O-])c1 12555465 QCRVDNGOBBWRLQ-LDADJPATSA-N 421.435 2.980 30 40 HFEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)N1CCOCC1 72190879 NUDHLUFNEALDPY-UHFFFAOYSA-N 402.520 2.611 30 40 HFEB O=C1Nc2ccccc2/C1=N\Nc1nc(Nc2ccccc2)nc(N2CCCC2)n1 96582091 LQXOZPDLYFEXHT-UHFFFAOYSA-N 400.446 2.984 30 40 HFEB C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1Cl 408943919 SSLPIWLNXFAYKI-XNTDXEJSSA-N 424.796 2.717 30 40 HFEB C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OC)c1OCc1ccc(F)cc1 409071528 GUQBLRVVSIMMFM-UHFFFAOYSA-N 410.401 2.891 30 40 HFEB CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C(=O)OC)[C@@H]1c1ccc(C#N)cc1 1073832 RIQOXTQHGCFRLQ-QGZVFWFLSA-N 404.422 2.990 30 40 HFEB C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1ccc(Cl)c(Cl)c1 4278890 AHDWBTMQVXXUBO-ZDUSSCGKSA-N 408.241 2.931 30 40 HFEB CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@H]2c1cccc([N+](=O)[O-])c1 12412997 UFFYUZFURUUZIN-AUSJPIAWSA-N 424.409 2.981 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)cc1OC 20232839 AMHIVMKIEOCQJS-LJQANCHMSA-N 414.458 2.827 30 40 HFEB C=CCN1C(=O)[C@@](NS(=O)(=O)c2ccccc2)(C(F)(F)F)N=C1c1ccccc1 20624596 IOJVHYVKQMEJMG-GOSISDBHSA-N 423.416 2.699 30 40 HFEB O=S(=O)(/N=C1/CCCN1)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1 20823540 LPUAMLFNGDTQTA-UHFFFAOYSA-N 413.908 2.611 30 40 HFEB Cc1cccc(C(=O)N2C[C@H](C)S/C2=N\c2cccc(S(=O)(=O)N(C)C)c2)n1 24584627 MIQTZBVLWVEBEE-MPHHAOFMSA-N 418.544 2.906 30 40 HFEB COc1ccc(Cn2c(SC/C(O)=N/c3ncn[nH]3)nc3ccccc3c2=O)cc1 33175322 BMBKQZWMMIDDSI-UHFFFAOYSA-N 422.470 2.952 30 40 HFEB CCOC(=O)[C@H]1CCCN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@]45O[C@@H]5[C@H]23)C1 4084914 NNDFFLFUGPXXIM-ZKVMMLQSSA-N 405.535 2.787 30 40 HFEB CC(C)[C@](C)(C#N)NC(=O)COC(=O)CSCC(=O)Nc1ccc(Cl)cc1 8756527 QVFBVCRWJIKROE-SFHVURJKSA-N 411.911 2.609 30 40 HFEB COCc1cc(C)nc(N/N=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1C#N 13286038 DNKOJNSXSYVXEO-UUYOSTAYSA-N 410.434 2.599 30 40 HFEB O=C(COc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1 15894547 GISAZCXDKSHNHE-XZHYIPMRSA-N 420.487 2.506 30 40 HFEB C=CCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OCC)c(C)c1 22268083 ZBFBQAWDWOZZFG-IBGZPJMESA-N 402.516 2.586 30 40 HFEB COc1ccc(-c2nc(SCC(=O)NCc3ccc(F)cc3)[nH]c(=O)c2C#N)cc1 30587718 GKRBDLYVRANPLE-UHFFFAOYSA-N 424.457 2.865 30 40 HFEB CC(C)CN1C(=O)COC[C@@H]1[C@H](O)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1 67896631 ICJKHYMEAWNPCT-IFMALSPDSA-N 407.470 2.727 30 40 HFEB biogenic,in-vitro Cc1cc(C[C@@H](C)NC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)n[nH]1 89599187 WUQLNEGZVULJPR-CYBMUJFWSA-N 408.462 2.802 30 40 HFEB C#CCn1/c(=N/C(=O)CSCC(=O)NC2CCCCC2)sc2ccccc21 100825505 PCCUVHVPSLYBJS-XDOYNYLZSA-N 401.557 2.945 30 40 HFEB COc1ccc(N2/C(=N\C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl 101316383 PXBCYXZHSKNXFP-IYVCPAFWSA-N 402.925 2.606 30 40 HFEB COc1ccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 101318643 XEWMXWBCFDRJSC-CQOSDQHZSA-N 416.524 2.539 30 40 HFEB Cc1nc(Nc2nc(C(=O)N(C)CCC#N)cs2)cc([C@@H]2CCCN(CC#N)C2)n1 585294150 OUAAETVCCVREIC-OAHLLOKOSA-N 424.534 2.674 30 40 HFEB C=CCN1CCN(C(=O)[C@H]2CCCO2)C[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O 19015328 BMCLLHIRKWSTPX-DHIUTWEWSA-N 419.525 2.943 30 40 HFEB N#Cc1ccc(N2CCC(C(=O)Nc3cccc(-c4nnnn4C4CC4)c3)CC2)nc1 32888994 QCKIZKUXSXUMLV-UHFFFAOYSA-N 414.473 2.797 30 40 HFEB C=CCN1C[C@@H](C(=O)NC[C@H]2CC[C@H](c3nnc(-c4ccc(C)nc4)o3)CC2)CC1=O 100155901 NUQRGBSHSYLWGB-SCTDSRPQSA-N 423.517 2.865 30 40 HFEB N#C[C@]1(C(=O)O)[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccccc1 242425568 BPDRCHRYEYNIIR-UXLLHSPISA-N 406.257 2.983 30 40 HFEB COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1 2194139 CGVNWFNIVFXQQE-QGZVFWFLSA-N 405.433 2.876 30 40 HFEB COCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(O)c(OC)c1 6238979 SSWXMESRMZEBHW-LJQANCHMSA-N 413.426 2.634 30 40 HFEB CCCCn1c(=O)[nH]c(=O)c2c1nc(COc1ccc(C#N)cc1Cl)n2CC 7319634 UIWXUYCATCYIJX-UHFFFAOYSA-N 401.854 2.810 30 40 HFEB C[C@H](Sc1nnc(COc2ccc(F)cc2)n1N)C(=O)Nc1ccccc1C#N 8544722 IBYGJWSAQRLFIW-LBPRGKRZSA-N 412.450 2.701 30 40 HFEB CCOC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(F)cc1 9926615 ASURSYTWUFYCTA-QGZVFWFLSA-N 412.461 2.815 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)c(OC)c1 13693116 KYBIVOOGSXHRRA-SFHVURJKSA-N 416.499 2.905 30 40 HFEB CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)cc1OC 20263059 XWYMJWNEDGRWEQ-LJQANCHMSA-N 414.458 2.827 30 40 HFEB CN1CCc2c(sc(NC(=O)CSc3nnc(-c4ccccn4)o3)c2C#N)C1 408580123 AKGGEXHKNVWSLZ-UHFFFAOYSA-N 412.500 2.783 30 40 HFEB COc1ccc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1Br 408723330 REQNYMXCRGYAEU-WLTMADMPSA-N 401.260 2.989 30 40 HFEB C=CCSc1nnc(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)s1 13134261 YTKQQXSTBXBJDF-UHFFFAOYSA-N 418.953 2.729 30 40 HFEB Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccs1 13684607 YEHCBXPFZXVDPI-KRWDZBQOSA-N 402.520 2.628 30 40 HFEB COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H](C)O)c1 18007503 VKIGSOLUEUBDGP-JLTOFOAXSA-N 411.454 2.971 30 40 HFEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2cccnc2)cc1OC 18198927 HNCJTUDSHRPPPL-XOBRGWDASA-N 418.457 2.688 30 40 HFEB C=CCN1CCN(C(=O)[C@H]2CCCO2)C[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O 19015332 BMCLLHIRKWSTPX-XZOQPEGZSA-N 419.525 2.943 30 40 HFEB COc1ccccc1/C=N/OCc1nc2c3c4c(sc3ncn2n1)CN(C)CC4 20565984 LEDWGUKEDRSFGR-LSFURLLWSA-N 408.487 2.886 30 40 HFEB C=C(C)CN(CC)C(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1 24458041 OYLUWUVIOSDSAV-UHFFFAOYSA-N 409.508 2.729 30 40 HFEB CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(OC)cc1 32503565 OSTKLZGCJPQPSU-NNGLLJABSA-N 410.561 2.525 30 40 HFEB CN1CCO[C@@H](CN(CCOc2ccccc2C#N)CCOc2ccccc2C#N)C1 69917711 CGWQWGJTYSFJOS-JOCHJYFZSA-N 420.513 2.520 30 40 HFEB O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 84489135 AYLLUUFINLPSDM-HFJCDAHVSA-N 400.525 2.921 30 40 HFEB Cc1ccc(CN2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 101301636 KZBUOBVAZPLXRD-YTCPRFGJSA-N 414.552 2.835 30 40 HFEB Cc1ccc(N2C(=O)[C@H](/C=N\c3ccc(N4CCOCC4)cc3)C(=O)NC2=S)cc1 408765187 KMZARCALXLLCKA-JVMBGAFUSA-N 422.510 2.598 30 40 HFEB Cc1cc(C)n2c(C#N)c(C(=O)/N=C/NOCc3c(F)cccc3Cl)nc2n1 4024079 WMYUZYFAFZMKRU-UHFFFAOYSA-N 400.801 2.900 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2ccc(Cl)cc2)cc1OC 11917653 LESGELDQYKVWDJ-GOSISDBHSA-N 417.845 2.928 30 40 HFEB CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1OC 32634511 OSQBKDSUXJBCCL-UHMJFHRWSA-N 416.952 2.996 30 40 HFEB N#Cc1cccnc1OC1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 96102885 XDUAAIBKGLKUHS-UHFFFAOYSA-N 422.304 2.948 30 40 HFEB O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F 101305960 ZTNXOJMRWWNVBR-OOADYSHXSA-N 404.488 2.670 30 40 HFEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cn(C)c3ccccc23)[C@H]1c1ccncc1 102745881 IYUXFGODIGGTSR-JBCNATCCSA-N 418.497 2.947 30 40 HFEB COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4cccc(O)c4)c(=O)n32)cc1 408730081 MWQAMWBHNKCGNH-SRKIZSPNSA-N 420.490 2.538 30 40 HFEB C=CCc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(OC)c1OCC(=O)OC 408912729 RTSKHCJOIYVMBA-FBHDLOMBSA-N 400.391 2.725 30 40 HFEB CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCC(N)=O 409224419 KAGBWLIMGSCVDC-UHFFFAOYSA-N 410.470 2.650 30 40 HFEB COC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C=C(F)C4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 2362797513 HKDTXQUHTSSMDX-NQHHYMIKSA-N 410.457 2.805 30 40 HFEB COCCCNC(=O)c1c(N)n(/N=C/c2cccc(O)c2)c2nc3ccccc3nc12 2251770 LBIXZULMAYTRSB-DHRITJCHSA-N 418.457 2.521 30 40 HFEB CCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCCC2)SC1=S 5978706 AEOJIYGWISEOFR-GDNBJRDFSA-N 402.545 2.777 30 40 HFEB Cn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)c1ccc(C#N)cc1 9328324 ASSIBEPMJQJSER-UHFFFAOYSA-N 409.446 2.982 30 40 HFEB Cc1ccc(-c2csc(NC(=O)CN(C)S(=O)(=O)c3ccc(C#N)cc3)n2)o1 12905593 FNYMTJTWPIGBIR-UHFFFAOYSA-N 416.484 2.842 30 40 HFEB O=C(COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)NC1CCCCC1 19855763 UUAGLYROAITSPD-PXLXIMEGSA-N 415.515 2.827 30 40 HFEB CC(C)[C@@](C)(C#N)NC(=O)CN1C(=O)N[C@](C)(c2cccc(C(F)(F)F)c2)C1=O 42178587 SUDHWXWGBHEYQJ-QZTJIDSGSA-N 410.396 2.527 30 40 HFEB CC(=O)O[C@@H]1CC[C@@]2(C)C(=C(O)C(=O)c3c(O)c([C@@H](C)CO)c(O)c(O)c32)C1(C)C 68601821 MJCCDVKRNHYYMN-BCFOBXKBSA-N 420.458 2.917 30 40 HFEB biogenic O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 101306607 PKBFLIZPVDIMDM-QNWGQDPCSA-N 418.515 2.665 30 40 HFEB COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)cc(Br)c1OC 222287716 WVPXDLOYWIDJSQ-UAIHEQBASA-N 419.275 2.997 30 40 HFEB CN(C1CN(Cc2noc3ccc(Cl)cc23)C1)S(=O)(=O)c1ccc(C#N)cc1 1775972429 GDGCWGGYBUPQKP-UHFFFAOYSA-N 416.890 2.858 30 40 HFEB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N(CCC#N)CCC#N)c2)C1 3304933 DXDWNGFGHJZVRN-IAGOWNOFSA-N 402.520 2.623 30 40 HFEB N#CC1(NC(=O)CSc2ccc(S(=O)(=O)N3CCCCCC3)cn2)CCCC1 5702618 USGWXWQYARAAMZ-UHFFFAOYSA-N 422.576 2.691 30 40 HFEB N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)oc1NC[C@@H]1CCCO1 12421172 CQIFRCXPZMQUFK-HNNXBMFYSA-N 402.476 2.589 30 40 HFEB N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H]3CCc4ccccc43)CC2)cc1 12995535 XXIGHVDRULYCKR-NRFANRHFSA-N 409.511 2.763 30 40 HFEB COc1ccccc1[C@H]1C(C(=O)c2cnc(C)nc2C)=C(O)C(=O)N1CCCN(C)C 13687907 KCVDGACMZZHYSG-FQEVSTJZSA-N 424.501 2.632 30 40 HFEB CCOc1cccc([C@@H]2C3=C(CCCC3=O)Nc3nc(N4CCOCC4)[nH]c(=O)c32)c1 20673856 GYLHBFMFDUBNJM-GOSISDBHSA-N 422.485 2.570 30 40 HFEB C=CCn1c(S)nnc1-c1sc(NC(=O)CNC(=O)c2ccccc2)nc1C 24969679 ZFRVBPQNFXYRJK-UHFFFAOYSA-N 414.516 2.553 30 40 HFEB C=CCOc1ccc(-c2nc3s/c(=C/c4ccc(OC)cc4OC)c(=O)n3n2)cc1 33599177 PPKHFHTUONLCOS-XDHOZWIPSA-N 421.478 2.948 30 40 HFEB Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(F)c2)c(C)n1 102736645 OAYMREKAXGORRP-WOOAAIBNSA-N 412.465 2.606 30 40 HFEB C=CCOc1c(OCC)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409341017 BVKHYYLCUZVHLQ-UHFFFAOYSA-N 410.386 2.856 30 40 HFEB CCOC(=O)C1=C(N)[C@]2(C(=O)Nc3ccc(Cl)cc32)C2=C(CC(C)(C)CC2=O)O1 585145671 VOVDGFRSWHBQBY-OAQYLSRUSA-N 416.861 2.937 30 40 HFEB CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1ccco1 812541 LLIGLHYTXFHWLO-LPHOPBHVSA-N 403.456 2.970 30 40 HFEB C=CCn1c(SCC(=O)NC[C@H]2CCCO2)nc2sc3c(c2c1=O)CCCC3 1466052 YQVMKMRRSCNOCA-CYBMUJFWSA-N 419.572 2.910 30 40 HFEB C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1C(=O)CCC1=O 2539217 FZBMNXOJLBTQHV-CYBMUJFWSA-N 408.410 2.521 30 40 HFEB COC(=O)CSc1nc2n(n1)[C@H](c1cc(F)cc(F)c1)C1=C(CCCC1=O)N2 4488267 CWZCRTWDOWOZRT-MRXNPFEDSA-N 406.414 2.843 30 40 HFEB CCN1C(=O)[C@@]2(C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCOC)c2ccccc21 6732624 FWRUZQUXRMPSEK-DEOSSOPVSA-N 420.465 2.822 30 40 HFEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1)c1ccccc1 9418873 RBVLGJOSDNYXEH-BZHIBMDNSA-N 418.515 2.779 30 40 HFEB C=CCn1c(S)nnc1-c1sc(NC(=O)[C@@H]2COc3ccccc3O2)nc1C 12787066 XURZIZWHEAMBSC-ZDUSSCGKSA-N 415.500 2.963 30 40 HFEB C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1cn2ccccc2c1C#N 32895979 YMNZVQVUJKLMNJ-CYBMUJFWSA-N 417.874 2.875 30 40 HFEB C=CCN(Cc1ccc(C(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccc(C)cc1 224476255 ZYVFJROIOSBGEG-UHFFFAOYSA-N 414.527 2.844 30 40 HFEB COc1cc([C@@H]2CC(=O)N=C3N=CNN32)cc(Cl)c1OCc1ccccc1C#N 409379170 VGVVEEIUYJURMS-INIZCTEOSA-N 409.833 2.975 30 40 HFEB CCOC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c2nc(CC)c(C#N)c(=O)n12 1016877 GKWYVMYAUOWDNF-UHFFFAOYSA-N 405.336 2.510 30 40 HFEB N#CCCN(C(=O)CSc1nnc2n1CCCCC2)c1ccc2c(c1)OCCO2 6098457 IQVJVQLKRXWPQX-UHFFFAOYSA-N 413.503 2.815 30 40 HFEB CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc([N+](=O)[O-])o1 9137510 PLNXBWRXPVWPIE-MHWRWJLKSA-N 411.396 2.573 30 40 HFEB CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12C(=O)N(CC)c1ccccc12 10339249 NGLFBEYHRUOSCN-QHCPKHFHSA-N 410.470 2.698 30 40 HFEB COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H](C)O)c(OC)c1 18087221 PGLLYFSHOQHGQP-JLTOFOAXSA-N 411.454 2.971 30 40 HFEB Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(F)cc1 102746024 IILHQVYGBRBEPP-WOOAAIBNSA-N 414.481 2.549 30 40 HFEB CCOc1cc(/C=N/NC(N)=S)cc(Cl)c1OS(=O)(=O)c1ccccc1 408887910 UVMVUZRQUGIRJZ-VXLYETTFSA-N 413.908 2.674 30 40 HFEB CCNC(=S)N/N=C/c1cc(I)c(OC)c(OCC)c1 409371750 HDOUKYNQAWWHJD-LZYBPNLTSA-N 407.277 2.516 30 40 HFEB COc1ccc(S(=O)(=O)N2CC(Nc3nc(C(C)(C)C)ccc3C#N)C2)cc1 613430742 HFDYKFWICXWPLT-UHFFFAOYSA-N 400.504 2.744 30 40 HFEB Cc1cc(C)n(-c2cc(N3CCN(c4ncc(C#N)cc4Cl)CC3)nc(C)n2)n1 1889151318 SAUNLPAGSAWIQM-UHFFFAOYSA-N 408.897 2.834 30 40 HFEB C[C@@H](OC(=O)CCCN1C(=O)c2ccccc2C1=O)C(=O)Nc1cccc(C#N)c1 8232568 WRDAHCHBFNDCNO-CQSZACIVSA-N 405.410 2.505 30 40 HFEB CC(C)CNC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccccc2)n2nnnc2N1 15083097 LZCDOOMDKFKVIH-LJQANCHMSA-N 402.458 2.597 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2OC)cc1C 102879588 BGYWKJQUCJOBRJ-MRJHHRETSA-N 424.497 2.996 30 40 HFEB N#C[C@]1(C(=O)O)[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 252514978 FPPLIQBDTOMUFB-JZXOWHBKSA-N 405.815 2.603 30 40 HFEB C[C@H]1c2nc(C(=O)NCc3cccs3)cn2CCN1C(=O)c1cccc(C#N)c1 585096564 TXJCYAOYLFTUSR-AWEZNQCLSA-N 405.483 2.963 30 40 HFEB CCCCCn1/c(=N/C(=O)c2cccnc2)c(C#N)cc2c(=O)n3ccccc3nc21 2424664 QINQDARFLSQHKP-NHFJDJAPSA-N 412.453 2.847 30 40 HFEB CCOC(=O)C1CCN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@H]23)CC1 4086432 FYSKYOJRRBPEMJ-VMOSYGLWSA-N 405.535 2.789 30 40 HFEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)o1 6565409 CHMSLHYHVMBALW-JHSICFKJSA-N 410.470 2.895 30 40 HFEB O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@@H]1c1ccccc1F)c1cccs1 11913791 JGNYURSIXPUZQJ-BDJLRTHQSA-N 421.471 2.653 30 40 HFEB N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCc4ccccc43)CC2)cc1 12937713 RFGBLFHIOWJZQG-UHFFFAOYSA-N 409.511 2.938 30 40 HFEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1ccc([N+](=O)[O-])cc1 20219603 MFTBFBGGXBLOTD-LJQANCHMSA-N 424.457 2.910 30 40 HFEB CN1C(=O)CSC12CCN(C(=O)c1ccc(COc3ccccc3C#N)o1)CC2 96007080 GJWSZISMBJGXLN-UHFFFAOYSA-N 411.483 2.868 30 40 HFEB O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 101300307 JPLHRNTYXKCMOO-SFEXGQDGSA-N 404.488 2.670 30 40 HFEB O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F)C1CC1 101308425 QHJFOVKUSNHYDR-MMWUGRLFSA-N 404.435 2.717 30 40 HFEB COc1ccc(N2/C(=N\C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 102572625 XPAKYDGYMHSJPD-UOOAFGRTSA-N 408.545 2.877 30 40 HFEB COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCO)c(OC)c1 102931279 OKNLGICZWVUEEN-GHNGSUTGSA-N 417.845 2.771 30 40 HFEB C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@H]1c1ccc(Cl)cc1 239402925 RHCVTIHJJSNXEJ-NYUBLWNDSA-N 406.862 2.838 30 40 HFEB Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccnc1 4312666 ZVPYROMWNCAFDX-HXUWFJFHSA-N 419.485 2.568 30 40 HFEB Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccccc1)n2CCCc1ccccc1 4728710 NZGACRBAVOCMII-HZHRSRAPSA-N 402.458 2.502 30 40 HFEB C=CCNc1nnc(S[C@@H](C)C(=O)NCC(=O)Nc2c(C)cccc2C)s1 5785774 VBSMTWJBJICXAO-ZDUSSCGKSA-N 405.549 2.988 30 40 HFEB Cc1cc(C)cc(N(CCC#N)C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1 12820428 HUQLQAYSUPMGKU-UHFFFAOYSA-N 406.398 2.755 30 40 HFEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cnn(-c2ccccc2)c1 12878228 KMTRMNNCEHMFIJ-UHFFFAOYSA-N 409.471 2.595 30 40 HFEB C#CCNS(=O)(=O)c1cccc(C(=O)Nc2nc3ccc(OCC)cc3s2)c1 14226519 ACODWRFWPHBTJK-UHFFFAOYSA-N 415.496 2.859 30 40 HFEB N#CC(C#N)=c1s/c(=C\c2ccccn2)c(=O)n1-c1ccc(SC(F)F)cc1 96840151 IQTPKFQFRBHISS-SXGWCWSVSA-N 412.446 2.635 30 40 HFEB N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl 101311924 YKYANFPRXLAOPT-ZXOZMNBCSA-N 404.300 2.508 30 40 HFEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)cc1 102931499 LVYYRMWLZCTCGP-JBCNATCCSA-N 421.497 2.534 30 40 HFEB CCS(=O)(=O)N1CCC(C(=O)N2/C(=N\Cc3ccccc3)SCC2(C)C)CC1 105324574 NEYVJQLYXRNZAY-XUTLUUPISA-N 423.604 2.958 30 40 HFEB O=C1[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])cc(Br)c1O 222287555 QAKRZOFDQHVMJX-KYQHOFFWSA-N 420.219 2.594 30 40 HFEB COC(=O)CN1C(=O)/C(=C/c2ccc(OCc3ccccc3C#N)cc2)N(C)C1=S 409218913 YGQJOYOUCLQEHG-ODLFYWEKSA-N 421.478 2.710 30 40 HFEB C=CCn1c(C)cc(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c1C 3537752 XYFJIKHZEDRTNF-UHFFFAOYSA-N 404.488 2.581 30 40 HFEB COc1ccc(CO/N=C/NC(=O)[C@@H](Cc2ccccc2)N2CC(C)(C)C2=O)cc1 5424951 DXYXDQVYIFYSSD-HXUWFJFHSA-N 409.486 2.751 30 40 HFEB C=CCN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N(C)[C@H]2c2ccccc2)C1=O 9448426 GCUUOVJDPBOMMU-PGRDOPGGSA-N 420.425 2.579 30 40 HFEB COC(=O)CSc1nc2n(n1)[C@@H](c1cccc(O)c1)C1=C(C[C@H](C)CC1=O)N2 22608643 VPIOKDAYSUHOPP-BTDLBPIBSA-N 400.460 2.517 30 40 HFEB CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H]3C[C@]12[C@@H](O)O3 77270714 JUHQUIOIVOVZQG-UCXBLYIOSA-N 402.487 2.574 30 40 HFEB in-vitro NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)/C(=N\Nc2cccc(Cl)c2)C1=O 100530592 KEGCNUJUOQDNDD-XSFVSMFZSA-N 402.823 2.506 30 40 HFEB C#CCOc1ccc(Br)cc1/C=N/N1C(=O)[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O 101376610 JYVQOJIERXJOCT-IBCAVSNYSA-N 413.271 2.992 30 40 HFEB Cc1ccc([C@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN(C)C)o1 102926914 ZMEKNOKFAFAJOS-ASBZNUFUSA-N 422.485 2.918 30 40 HFEB O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccco1 104045868 WCXQBBFCKGWOJN-SELCWUDQSA-N 416.861 2.687 30 40 HFEB C#Cc1ccccc1CN1CCO[C@@]2(CCCC[C@@H]2NC(=O)c2cnc(C)cn2)C1 306139589 TVMZVUAHCCYJTA-UPVQGACJSA-N 404.514 2.710 30 40 HFEB CC/C(=N/OC/C=C/Cl)C1=C(O)C[C@@](O)(C[C@@H](C)S(=O)(=O)CC)CC1=O 575629767 LZOFXVKKEAYRFD-YNQQXZHUSA-N 407.916 2.641 30 40 HFEB Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(F)cc1 4312466 VGKDVJFDAKGLQD-HXUWFJFHSA-N 422.460 2.922 30 40 HFEB O=C1N(C[C@@H]2CO2)[C@@H](c2ccccc2)N2C(=O)N(C[C@@H]3CO3)[C@@H](c3ccccc3)N12 4728704 JNKSXJHURXOFMG-UAFMIMERSA-N 406.442 2.572 30 40 HFEB CCOc1cc(C(=O)OCc2ccc(C#N)cc2)ccc1OCC(=O)N1CCOCC1 11441943 LHZSGUNNHYYXKZ-UHFFFAOYSA-N 424.453 2.552 30 40 HFEB C=CCOc1ccc2nc(C)n(-c3cccc(C(=O)NCCN(C)C)c3)c(=O)c2c1 20734214 SEAZGOAWGKEHPA-UHFFFAOYSA-N 406.486 2.550 30 40 HFEB C#CCNC(=O)c1ccccc1NC(=O)C1=NN(c2cc(C)ccc2C)C(=O)CC1 40146300 JLOGNYBPHCWHLN-UHFFFAOYSA-N 402.454 2.788 30 40 HFEB O=C(O)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1 102515899 TZLPIXXBKXKOAM-SELCWUDQSA-N 410.382 2.881 30 40 HFEB CSc1cccc(N2C(=O)N(Cc3cccc(C#N)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)c1 6817582 VTGZWGYXDOGGLQ-MOPGFXCFSA-N 413.524 2.888 30 40 HFEB CC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)[C@@]1(NC(=O)C1CCCCC1)C(F)(F)F 12402684 ZFEFYLCRSXFRPG-HNAYVOBHSA-N 416.440 2.868 30 40 HFEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)O[C@H](C)C(=O)N1CCCc2ccccc21 32860301 VPWJKUZXHOZVRG-MRXNPFEDSA-N 407.470 2.707 30 40 HFEB C/C(=N\Nc1nc(N2CCCC2)nc(N2CCOCC2)n1)c1c[nH]c2ccccc12 59417922 ZTWBOOSETNNYRW-CVKSISIWSA-N 406.494 2.626 30 40 HFEB O=C(C[C@H]1NC(N/N=C/c2ccccc2)=NC1=O)Nc1ccc(C(F)(F)F)cc1 71328978 FFSLSCAMTFUBPC-QHBIDGPYSA-N 403.364 2.512 30 40 HFEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl 101311080 LSWLKMNOQROKNJ-VHSQPYSWSA-N 412.842 2.980 30 40 HFEB NC(=S)N1N=C(c2ccccc2)/C(=N/Nc2ccccc2Br)C1=O 13573729 ZJNKXGLOHGBNDZ-ZHZULCJRSA-N 402.277 2.707 30 40 HFEB CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccc1 20192998 HGWLDXZGGJJELP-FQEVSTJZSA-N 408.454 2.598 30 40 HFEB CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl 32503667 QHNJXWJXLWUZFE-VTNSMKTPSA-N 400.953 2.983 30 40 HFEB CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1ccc(Br)cc1 44791349 AZPZUMOLBAMPFO-UHFFFAOYSA-N 422.304 2.920 30 40 HFEB N#Cc1cccnc1N1CCC(CNC(=O)C(=O)Nc2ccc(F)c(Cl)c2)CC1 70896927 OERJCXVBMPEBMH-UHFFFAOYSA-N 415.856 2.717 30 40 HFEB O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1)C1CCCCC1 102571189 UUUCCPYXRWZLNW-ZYGCFWSJSA-N 406.573 2.906 30 40 HFEB COc1ccc(C=NNc2ncc(F)c(N3CCOCC3)n2)cc1Br 408730933 WJLUOJFLJIYOIS-UHFFFAOYSA-N 410.247 2.669 30 40 HFEB CCOC(=O)[C@H](C)n1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc21 409403566 ABVUPGWYQSAYGW-IYNKWVJVSA-N 405.454 2.906 30 40 HFEB CCOC(=O)[C@@H](C)Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl 409408282 XHEBKOXHBVIGPT-RUUSSUOPSA-N 416.861 2.811 30 40 HFEB C[C@@H](OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C(=O)Nc1ccccc1C#N 3553627 QLKRCDHYXBCJCN-LLVKDONJSA-N 408.382 2.739 30 40 HFEB CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(C(=O)OC)N=C3N=NNN32)cc1 3634057 KPZNAEZGDWPVKN-GOSISDBHSA-N 405.414 2.993 30 40 HFEB C=CCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(C(=O)OCC)CC1 4326470 CQNUWVSWXKUKKI-MRXNPFEDSA-N 408.458 2.746 30 40 HFEB C=CCNC(=O)N[C@H]1C[C@H]2C(=O)Nc3ccc(/C=C/c4ccccc4)cc3C(=O)N2C1 8297022 LLWJYIBUILEHPM-QOEVCOJSSA-N 416.481 2.877 30 40 HFEB biogenic,in-vitro CC(C)c1ccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 8994820 BWXIQQXZEJGNRO-WZHXCRBMSA-N 424.544 2.666 30 40 HFEB CCn1c(CC(=O)Nc2nccs2)nnc1SCC(=O)c1ccc(C#N)cc1 9615018 JGLHZENCZOYHIY-UHFFFAOYSA-N 412.500 2.782 30 40 HFEB Clc1ccc(/C=N/Nc2nc(=NCc3ccccc3)nc(N3CCOCC3)[nH]2)cc1 408718240 DPHRKYGGXAWFNK-BUVRLJJBSA-N 423.908 2.842 30 40 HFEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccccc1I 1529453763 IHWGBTCDSOIMNK-BHTCMFTFSA-N 418.234 2.678 30 40 HFEB C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(OC(C)=O)cc1 3636376 XDMRKCPTZIFNRW-SFHVURJKSA-N 400.456 2.991 30 40 HFEB Cc1cc(OCC(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)ccc1Br 5379151 OOCHNHJJIWPPNS-UHFFFAOYSA-N 408.208 2.908 30 40 HFEB COc1ccc(CO/N=C/NC(=O)[C@H](Cc2ccccc2)N2CC(C)(C)C2=O)cc1 5424929 DXYXDQVYIFYSSD-FQEVSTJZSA-N 409.486 2.751 30 40 HFEB CCc1ccc(NC(=O)c2cccc(/N=C3/N[C@@H]4CS(=O)(=O)C[C@H]4S3)c2)cc1 6739089 WRRLIQGXCODAIO-QZTJIDSGSA-N 415.540 2.991 30 40 HFEB CC(C)c1ccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 8994818 BWXIQQXZEJGNRO-SFJAUFLASA-N 424.544 2.666 30 40 HFEB C(#CCSc1nnn(-c2ccccc2)n1)CSc1nnn(-c2ccccc2)n1 17117981 WWCBCCOSBKTVON-UHFFFAOYSA-N 406.500 2.526 30 40 HFEB CC(C)[C@](C)(C#N)NC(=O)CN1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1 27772847 CVTSSGQPYWVNCY-IBGZPJMESA-N 412.456 2.757 30 40 HFEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCO[C@@H](C)C2)c1 32865132 PMVKYICJJRIVGW-KRWDZBQOSA-N 400.500 2.929 30 40 HFEB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2/C(O)=N/c2cccc(-c3nnn[nH]3)c2)cc1 38599656 NBIUXBZVHIOMHG-QGZVFWFLSA-N 412.475 2.616 30 40 HFEB N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl 101315863 KBOAHYCHBAZFKG-GWCPFFAYSA-N 404.300 2.508 30 40 HFEB Cc1ncc(CO)c(/C=N\CCCCCC/N=C/c2c(CO)cnc(C)c2O)c1O 104243244 SNWKSXOYLZEWPI-QEUMEHMPSA-N 414.506 2.588 30 40 HFEB O=C(O)c1cc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccccc3)C2=O)ccc1Cl 408740138 IRUAFIWNQVTCBW-PCQWDSEFSA-N 401.831 2.805 30 40 HFEB CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCC#N 408784431 SOMPZIZJZFQFGN-SFQUDFHCSA-N 405.410 2.963 30 40 HFEB COc1cc(N)c(Cl)cc1C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N 5018867 MYHQCNHMFPOVSB-UHFFFAOYSA-N 404.766 2.506 30 40 HFEB CCOc1ccc(N2C(=O)N(Cc3cccc(C#N)c3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 6817585 RHWCIORNCJZQQS-VQTJNVASSA-N 411.483 2.565 30 40 HFEB CCOC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(Oc3ccccc3)cc2)n1 20503072 OHTTZBSRJZMPDX-UHFFFAOYSA-N 407.430 2.726 30 40 HFEB C=CCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OCC)c(C)c1 22268085 ZBFBQAWDWOZZFG-LJQANCHMSA-N 402.516 2.586 30 40 HFEB COc1cc(Br)c(O)c(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1 408591132 RMYCFTDINYPPNL-HTCZQDTBSA-N 417.259 2.550 30 40 HFEB N#Cc1cc(Oc2ccc(NC(=O)C(=O)N[C@@H](CO)c3ccc(F)cc3)cc2)ccn1 555039475 VQMRCSXKSGLILD-FQEVSTJZSA-N 420.400 2.673 30 40 HFEB COCCNC(=O)c1c(N)n(/N=C/c2ccc(C)cc2)c2nc3ccccc3nc12 2253678 PFKZCHQBVWDNJP-DHRITJCHSA-N 402.458 2.734 30 40 HFEB CCOc1ccc([C@@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)cc1 3646528 PKOSGGJJKOJQLE-MRXNPFEDSA-N 401.422 2.637 30 40 HFEB C=CCOc1ccc(/C=c2/sc3n(c2=O)CN(c2ccc(C)cc2)CN=3)cc1OC 5587908 XHKOKOCSOUZSKY-FYJGNVAPSA-N 421.522 2.675 30 40 HFEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl 9242861 WQYPYONVBUROEM-AUHJOAGFSA-N 423.741 2.724 30 40 HFEB CCCc1cc(=O)[nH]c(SCC(=O)N(CCC#N)c2ccc3c(c2)OCCO3)n1 16046265 IUFXQBLZSNAAAN-UHFFFAOYSA-N 414.487 2.533 30 40 HFEB CCOC(=O)c1sc(N)c(C#N)c1COC(=O)C1CCN(C(=O)C(C)(C)C)CC1 21511428 RYHYAUFASJHUCQ-UHFFFAOYSA-N 421.519 2.707 30 40 HFEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OC)c1 33936339 QAMUWEZAPWJTKM-LLSQANQASA-N 413.470 2.871 30 40 HFEB C=CCN1C(=O)[C@@]2(N[C@H](CC(C)C)[C@H]3C(=O)N(CCCC)C(=O)[C@H]32)c2ccccc21 36034666 CCPFXTOFIDHMBG-ZHNFZGJGSA-N 409.530 2.834 30 40 HFEB N/N=C1\C(=O)N(c2ccc(Cl)cc2Cl)C(=O)C(=O)[C@@H]1c1nc2ccccc2o1 102934295 MCQVCSPRKTXCTO-HLHDEOROSA-N 417.208 2.675 30 40 HFEB C[C@]12C[C@@H](O)[C@H]3[C@@H](C[C@H]4C(=O)[C@H]5C(=O)CC[C@@]3(C)[C@]45C#N)[C@@H]1CC[C@@]21CCC(=O)O1 122622930 NZCAVZYUHDBHGW-JZCQNDBCSA-N 411.498 2.573 30 40 HFEB CN1C[C@@H](C(=O)N2CCN(c3ccc(C#N)cc3)CC2)[C@@H]2COc3ccccc3[C@@H]21 1772595747 LAOHRRDSEMQZPA-GIWBLDEGSA-N 402.498 2.518 30 40 HFEB COc1ccc([C@@H]2NC3=C(CCCC3)[C@@]3(C#N)C(OC)(OC)N=C(N)[C@]23C#N)cc1 5076564 PVFLXJZGNAAWOH-SESVDKBCSA-N 407.474 2.505 30 40 HFEB O=S(=O)(c1cccc(-c2csc(N/N=C/c3ccco3)n2)c1)N1CCOCC1 9360102 CPKCQDLLHVZCPI-XDHOZWIPSA-N 418.500 2.870 30 40 HFEB Cc1ccc(C)c(Cn2c(N/N=C/c3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c1 12559297 NWADCEBDCFTLLN-ZMOGYAJESA-N 416.485 2.545 30 40 HFEB O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 17861070 SKMQESPWVCRPOH-DBWZVEGISA-N 414.552 2.916 30 40 HFEB COc1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 32507656 NFOSNHFWFLLFLN-YHRORPSNSA-N 416.952 2.996 30 40 HFEB CC(=O)O[C@@H]1CC[C@@]2(C)C(=C(O)C(=O)c3c(O)c([C@H](C)CO)c(O)c(O)c32)C1(C)C 68601827 MJCCDVKRNHYYMN-FGVQXUMUSA-N 420.458 2.917 30 40 HFEB biogenic COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(OC)c(OC)c1 5045111 YLLUMDIAASUKCL-GOSISDBHSA-N 401.415 2.830 30 40 HFEB N#Cc1c(CCCNC(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)n[nH]c1N 12539830 FPUFKEFHGXQBFZ-HXUWFJFHSA-N 415.453 2.680 30 40 HFEB CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1 32634539 ADRWUSCLOFHOJL-BLCHQYFCSA-N 417.350 2.851 30 40 HFEB COc1cc(C)c2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1cccc(C#N)c1)CC3 67349975 PWNZBABZUBRDGM-UHFFFAOYSA-N 402.454 2.714 30 40 HFEB NC(=S)N1N=C(c2ccccc2)/C(=N\Nc2ccc(Cl)c([N+](=O)[O-])c2)C1=O 100512794 VGNQQHNGWHPCLH-XSFVSMFZSA-N 402.823 2.506 30 40 HFEB Cc1ccccc1N1/C(=N\C(=O)Cc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 101311984 VEQZHRJTAIYHRF-XJUSPUEMSA-N 400.525 2.839 30 40 HFEB COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]45)[C@H]3C2=O)cc(Br)c1O 222245824 GLYSNSDSEJUSBR-ZIZOFFFFSA-N 417.259 2.550 30 40 HFEB C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2CC 225690297 MUZYKUOPXGFWMQ-UHFFFAOYSA-N 417.512 2.800 30 40 HFEB COc1cc(OC)c(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc1Br 408718795 KCSZXHRPCUOPRF-LJMMMIJBSA-N 419.275 2.997 30 40 HFEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1 408819087 WPRJFJWNJMMJBC-QGOAFFKASA-N 406.394 2.704 30 40 HFEB CC(C)(C)c1ccc2nnc(C3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)n2n1 1888913919 ROTXHRGOMMTOMG-UHFFFAOYSA-N 424.530 2.862 30 40 HFEB C[C@H](C1CC1)N(CC(F)(F)F)C(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1 5813380 XEVKODPOXBPSTP-GFCCVEGCSA-N 411.380 2.885 30 40 HFEB C=CCNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCC)cc2)cc1 12137111 ZQAQCQHKIOUKLO-UHFFFAOYSA-N 419.528 2.676 30 40 HFEB CN/C(=N\c1cccc(OC)c1)S[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O 18182878 MEFXYYLWQCDKQQ-INIZCTEOSA-N 413.455 2.666 30 40 HFEB CC1(C)CCC[C@](C)(C#CCN2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)O1 20624967 CESRXTHVAMEENM-XUZZJYLKSA-N 412.530 2.712 30 40 HFEB Cc1ccc(Br)cc1S(=O)(=O)/N=C(\O)[C@@H](C)OC[C@H]1CCCO1 95377651 TZOSWMCSMAGZJQ-DGCLKSJQSA-N 406.298 2.987 30 40 HFEB CCOc1cc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCOC)ccc1O 102508513 IEPHJKNOQJXSIN-SELCWUDQSA-N 401.415 2.842 30 40 HFEB N#Cc1ccnc(OC[C@H]2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)C2)c1 1888879604 AJKMWVQPKLDVHG-ZDUSSCGKSA-N 403.368 2.705 30 40 HFEB COc1ccc(N2/C(=N/C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 5304837 XEWMXWBCFDRJSC-HTSCIXTASA-N 416.524 2.539 30 40 HFEB C=CCNS(=O)(=O)c1ccc(Br)c(C(=O)Nc2ncc(C)s2)c1 12756193 OLFGXLXOMIQKEB-UHFFFAOYSA-N 416.322 2.931 30 40 HFEB COc1ccccc1OCc1nc(C#N)c(N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)o1 139604513 QTARZMILZLESCE-JKSUJKDBSA-N 418.453 2.919 30 40 HFEB O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@@H]1c1cccc(F)c1)c1ccccc1 11913799 AUNMAQIOPFJFGF-SJLPKXTDSA-N 415.442 2.591 30 40 HFEB CCOC(=O)N1CCN(CN2C(=O)/C(=N/c3ccc(OC)cc3)c3ccccc32)CC1 12413556 GPSKNKRXEKDBHE-DARPEHSRSA-N 422.485 2.894 30 40 HFEB O=[N+]([O-])/N=C1\NCN(c2ccc(Cl)cc2)CN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 33355146 OHGMISVDDUQVAG-UHFFFAOYSA-N 421.757 2.535 30 40 HFEB CN(C)c1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1Br 100302867 IVBZAGPXOHXALC-YIIFQJHLSA-N 414.303 2.902 30 40 HFEB COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccnc1 102740730 SZOBADIGNFITKU-SELCWUDQSA-N 415.877 2.727 30 40 HFEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@H]2c2cccc([N+](=O)[O-])c2)s1 102930149 RCLAQHSJBJSSQH-SXWSKBOKSA-N 412.383 2.974 30 40 HFEB C#CCOc1c(CC=C)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OCC 409404408 LBSFHKSFWCXDDV-IDPBPBMLSA-N 404.466 2.967 30 40 HFEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)/C=C/c2ccc(Cl)cc2)CC1 3435315 WUSDVJSUENPJSY-JXMROGBWSA-N 415.902 2.758 30 40 HFEB Cc1ccc(S(=O)(=O)/N=C2/C=CC(=O)C(S(=O)(=O)c3ccc(C)cc3)=C2)cc1 16807772 POIMIRSEUFHNSZ-PGMHBOJBSA-N 415.492 2.930 30 40 HFEB CCN(CC)c1ccc(N2/C(=N\C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 101301498 XYELVXZVUQPNJA-UOOAFGRTSA-N 409.577 2.790 30 40 HFEB C=C(C)CSc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1 6067717 WDNCYILCSIEMOG-UHFFFAOYSA-N 415.540 2.955 30 40 HFEB Cc1csc([C@H](C#N)C(=O)COC(=O)c2ccccc2SCC(=O)N(C)C)n1 6648661 JTLNLWSVWPDPSI-CQSZACIVSA-N 417.512 2.665 30 40 HFEB C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 12521215 HQEDJKSYXKRBRV-AWEZNQCLSA-N 423.454 2.555 30 40 HFEB O=C1C(=O)N(CCO)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc(Cl)cc1 102802351 GINXJJRHXCSXOY-IBOXJLQUSA-N 402.790 2.662 30 40 HFEB C=CCOc1ccc(CN(C)S(=O)(=O)c2ccc(OC)c(C(=O)NCC)c2)cc1 223880745 GUIBROATZVEVJK-UHFFFAOYSA-N 418.515 2.830 30 40 HFEB C/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccc(C)cc1 5163344 JRILMKDLBHZESE-HMMYKYKNSA-N 418.475 2.760 30 40 HFEB COc1ccc(OC)c(S(=O)(=O)N/N=C(/CCCC(=O)O)c2ccccc2)c1 17087321 RTLIVWXSQXMLIT-SILNSSARSA-N 406.460 2.641 30 40 HFEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC(=O)O)[C@H]2c2ccc3c(c2)OCO3)cc1 19904254 RSXRLRXBDNQTMY-IBGZPJMESA-N 409.394 2.777 30 40 HFEB N#Cc1cccnc1NCCNC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 32932393 LABJTRKFRGJUPR-UHFFFAOYSA-N 421.482 2.596 30 40 HFEB C[C@H](CC#N)NC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 58143185 NYSMHBOIELMBEI-GFCCVEGCSA-N 403.426 2.524 30 40 HFEB CCOC(=O)C1=C(C)N=C(SCC#N)N[C@H]1c1cc(OC)c(OC)c(OC)c1 408991850 RGNSKXUQYKGJFT-INIZCTEOSA-N 405.476 2.807 30 40 HFEB Cc1cccc(C(=O)NCc2nnc(SCC(=O)c3ccc(C#N)cc3)n2C)c1 9328307 CDSGXWXGGCAJID-UHFFFAOYSA-N 405.483 2.900 30 40 HFEB CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 32504020 XJSYKIOABFBMNM-SYWZAZHRSA-N 400.953 2.983 30 40 HFEB COc1ccc(NC(=O)CN2CCCN(Cc3ccc(C#N)cc3)CC2)cc1OC 40033596 LPMVHMMBMAZSIF-UHFFFAOYSA-N 408.502 2.722 30 40 HFEB C=CCN(CC=C)S(=O)(=O)c1c(Br)cc2[nH]c(=O)oc2c1Cl 89893955 NRKNZNAKHHHRDI-UHFFFAOYSA-N 407.673 2.900 30 40 HFEB Cc1ccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 101305504 DGJFSYINUCNRHM-JDGZLABWSA-N 400.525 2.839 30 40 HFEB COc1ccc(OC)c(N=C[C@H]2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c1 408533795 KSWCJQZDGJXVJU-AWEZNQCLSA-N 401.806 2.959 30 40 HFEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])cc1Br 408590626 QABGWADFHCAEMN-AVOZCFMNSA-N 416.231 2.744 30 40 HFEB COc1ccccc1N1/C(=N/C(=O)C2CCCCC2)S[C@H]2CS(=O)(=O)C[C@@H]21 15894371 PQBOUERFOZOMQM-WXOYBGPJSA-N 408.545 2.877 30 40 HFEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC 20028956 XDJVHMUKDGEJRE-OEPMTFCVSA-N 413.470 2.871 30 40 HFEB Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1 24050499 DOMMCIJZVITGNK-UHFFFAOYSA-N 421.545 2.626 30 40 HFEB CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 32504016 XJSYKIOABFBMNM-IUTYPILCSA-N 400.953 2.983 30 40 HFEB COC(=O)c1sc(NC(=S)NC(=O)c2ccc3nsnc3c2)c(C#N)c1C 57315898 RXMAHKINFJPLDZ-UHFFFAOYSA-N 417.497 2.846 30 40 HFEB COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1Br 100300473 GLOPETIXLBVFCT-TYCDBARRSA-N 401.260 2.845 30 40 HFEB Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccccc1 100555179 PMIGZKXDHBEJPJ-ASBZNUFUSA-N 418.497 2.934 30 40 HFEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)N1CCOCC1 408574950 GVOQMXCTQHAJCA-UHFFFAOYSA-N 421.449 2.786 30 40 HFEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(O)c1 4786629 YPPCRLBAFFEXIQ-OEPMTFCVSA-N 413.470 2.957 30 40 HFEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(C)cc(Br)cc1C 8994263 BLJHZAYEPKRTGQ-OJVXUPTESA-N 417.350 2.687 30 40 HFEB Cc1c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccco2)cnn1-c1ccccc1 13161817 OCONTBZGGKOEKY-FQEVSTJZSA-N 420.469 2.914 30 40 HFEB CCOc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2nc(N3CCOCC3)nc(N)c21 20635599 KIVNPPHYAXDSKG-SFHVURJKSA-N 421.501 2.859 30 40 HFEB CCOc1ccc(-c2nnc(SCC(=O)Nc3sccc3C#N)n2N)cc1 22220996 HNXGSSPMZJGVPP-UHFFFAOYSA-N 400.489 2.722 30 40 HFEB COc1ccccc1[C@H](NC(=O)C(=O)Nc1ccc(C#N)c(Cl)c1)c1nccn1C 58157220 AKAWQBXBDZUSDL-SFHVURJKSA-N 423.860 2.798 30 40 HFEB CCOC(=O)C(=O)/C(=C\NC(=S)Nc1ccc(Cl)c(Cl)c1)C(=O)OCC 104302194 IPVQNFYBEBASBU-CSKARUKUSA-N 419.286 2.859 30 40 HFEB CC[C@@H](C(=O)Nc1ccc(CC#N)cc1)N(c1ccc(OC)cc1)S(C)(=O)=O 220644087 FSYYBZIKJUYSED-IBGZPJMESA-N 401.488 2.945 30 40 HFEB CCCCn1/c(=N/C(=O)c2ccncc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 5046997 RYQUHZCIIGMDQH-NHFJDJAPSA-N 412.453 2.766 30 40 HFEB C=CCOc1ccc(CN(C)CC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1 8037678 OQXZOMOCRZDHDX-UHFFFAOYSA-N 417.531 2.572 30 40 HFEB C=CCOc1cccc(NC(=O)[C@H]2CN(S(=O)(=O)CC)c3ccccc3O2)c1 10009233 KEKTWCKWUIQCLC-LJQANCHMSA-N 402.472 2.807 30 40 HFEB CCn1c(COc2ccc(C#N)cc2OC)nc2cc(S(=O)(=O)N(C)C)ccc21 12506148 XTONNLNNDKAXER-UHFFFAOYSA-N 414.487 2.766 30 40 HFEB N#C[C@H](c1ccc2c(c1)OCO2)N1CCN([C@H](C#N)c2ccc3c(c2)OCO3)CC1 19973734 MEILBWOCFJHMSA-QZTJIDSGSA-N 404.426 2.591 30 40 HFEB Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccs1 102489831 AIEMMAGEWQQJBG-CQGUWYRNSA-N 424.526 2.996 30 40 HFEB C[C@]12C[C@@H](O)[C@H]3[C@@H](C[C@@H]4C(=O)[C@H]5C(=O)CC[C@@]3(C)[C@]45C#N)[C@@H]1CC[C@@]21CCC(=O)O1 119257898 NZCAVZYUHDBHGW-HDKPGUNPSA-N 411.498 2.573 30 40 HFEB COC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc(Br)cc1 224732507 QXYOFGQGZPCLQN-UHFFFAOYSA-N 423.288 2.883 30 40 HFEB Cc1ccsc1C(=O)N1CCOC[C@@]2(CC[C@@H](CNc3ccc(C#N)cn3)O2)C1 306135242 OLLJKYGZDOJDMF-LAUBAEHRSA-N 412.515 2.826 30 40 HFEB C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)C(=O)NC1=S 408901417 FBTCGJQPYDBUGK-LFIBNONCSA-N 423.450 2.987 30 40 HFEB C=CCn1c(C)cc(C(=O)COC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)c1C 3421568 XYNCHDBZTLLXTL-UHFFFAOYSA-N 413.430 2.745 30 40 HFEB CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\N=C3CCCC3)NC2=O)cc1 5408490 JPRBKZQWOQYIHN-OAHLLOKOSA-N 402.476 2.710 30 40 HFEB Cc1c(C#N)c(NC(=O)Cn2nnc(-c3ccccc3)n2)n(Cc2ccco2)c1C 7454977 ZKAWIEBYLUIFPG-UHFFFAOYSA-N 401.430 2.910 30 40 HFEB CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)c(C)c1 16741032 AKQFUYRMSNFJRT-OVJMFRMASA-N 417.350 2.769 30 40 HFEB CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)c(Cl)c1 32507696 DSHWCQRIJHALJA-KGYVCRTCSA-N 416.952 2.996 30 40 HFEB N#Cc1ccc(COC(=O)[C@H]2C[C@@H](O)CN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1 32741763 JLCYEXPPSAGBAV-WEOJZSAUSA-N 408.498 2.780 30 40 HFEB CC(C)[C@@](C)(C#N)NC(=O)CN1CCN(C(=O)c2ccccc2C(F)(F)F)CC1 32825530 KGMPQOBPGCREFU-LJQANCHMSA-N 410.440 2.518 30 40 HFEB CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1OC 36638617 OSQBKDSUXJBCCL-OWVIYAJESA-N 416.952 2.996 30 40 HFEB N#C[C@]1(C(=O)O)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc2c(c1)OCO2 218177425 FPPLIQBDTOMUFB-XYJFISCASA-N 405.815 2.603 30 40 HFEB C=CCOc1ccccc1C=c1sc2nc(-c3ccc(OC)c(OC)c3)nn2c1=O 254761964 ACKUKQVECZXWFP-UHFFFAOYSA-N 421.478 2.948 30 40 HFEB C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(OC(C)=O)cc1 3636374 XDMRKCPTZIFNRW-GOSISDBHSA-N 400.456 2.991 30 40 HFEB C=CCn1c(C)c(C)n2c3c(=O)n(Cc4c(F)cccc4Cl)c(=O)n(C)c3nc12 4386550 FKMKQSPAASJQEY-UHFFFAOYSA-N 415.856 2.793 30 40 HFEB N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 6659978 BLIARWDFBKRXQB-RRPDAFEBSA-N 404.300 2.508 30 40 HFEB C=CCc1ccccc1OCCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1OC 6906926 HMJAYULRMAYCMF-UHFFFAOYSA-N 422.437 2.631 30 40 HFEB COc1cc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)ccc1OCC#N 12897210 DGEDLYXMGCENCQ-GXDHUFHOSA-N 403.394 2.950 30 40 HFEB Cc1ccc(NC(=O)CO/N=C(/N)c2cccs2)cc1I 54193531 ZIBAEQVMFSAMPH-UHFFFAOYSA-N 415.256 2.937 30 40 HFEB NC(=S)N1N=C(c2ccccc2)/C(=N\Nc2cccc(Br)c2)C1=O 96515538 ATANJVVWGMLAMG-XSFVSMFZSA-N 402.277 2.707 30 40 HFEB CCNC(=N)N/N=C(/C)c1ccc2c(c1)Cc1cc(/C(C)=N\NC(=N)NCC)ccc1-2 17120213 KZBMQLJHISJQNL-SYACUJGXSA-N 418.549 2.974 30 40 HFEB C[C@H]1C(=O)N(CN2CCCN(Cc3ccc(C#N)cc3)CC2)C(=O)N1c1ccccc1 22913790 ZAVIFMGTLPGSHI-IBGZPJMESA-N 417.513 2.881 30 40 HFEB C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)cc2)C1=O 98086452 PIDMWPRMOFTTFY-PDGQHHTCSA-N 406.394 2.612 30 40 HFEB COc1cc(/C=N/NC(N)=S)cc(Br)c1OC(=O)c1ccccc1 657396 WTHXBZLYTUBRIC-DJKKODMXSA-N 408.277 2.844 30 40 HFEB CCOc1nc(N/C(O)=N/S(=O)(=O)c2ccccc2F)nc(-c2ccccc2)n1 1074356 OSHYIVWAYRCGFV-UHFFFAOYSA-N 417.422 2.791 30 40 HFEB Cc1ccc(S(=O)(=O)ON2C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C2=O)cc1 1705708 UNVINAWGNYGOQK-UHFFFAOYSA-N 412.379 2.973 30 40 HFEB CCOC(=O)[C@@H]1CCCN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@H]23)C1 4088313 MRCZGRKLFRRWMY-YPLUFQGESA-N 405.535 2.789 30 40 HFEB COc1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCOCCO)cc1 4649773 UIFQQHCPYHUYST-JNKLARPZSA-N 423.465 2.682 30 40 HFEB Cn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccc(C#N)cc1 9328272 BLUKAKFBXIWODE-UHFFFAOYSA-N 423.473 2.773 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)cc1 17057623 RLRMWKDVHKIZLC-OAQYLSRUSA-N 422.481 2.606 30 40 HFEB CCOC(=O)[C@@H](C)Oc1ccc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409408974 SHSGXZQOLJXQFD-VQOQZMAISA-N 416.861 2.811 30 40 HFEB Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)c1 798034 VBEZDYVOOWBVLM-FQEVSTJZSA-N 410.470 2.807 30 40 HFEB COc1cccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)c1OC 5576883 ACAOUJQUZNBZLK-LFVOPCPISA-N 410.470 2.687 30 40 HFEB COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccccn1 13733976 CUIDIAMTWYVFEO-GOSISDBHSA-N 415.877 2.884 30 40 HFEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(F)cc1)c1ccccc1 17161270 CBGKMEMFIWMOIU-FQEVSTJZSA-N 410.445 2.736 30 40 HFEB Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)s1 18033799 SYGPIOZYPZNUFU-MRXNPFEDSA-N 400.504 2.685 30 40 HFEB C=CCN(Cc1ccc(OC)cc1)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 71821404 DCZIYVHGBGGKIP-BJLQDIEVSA-N 403.548 2.936 30 40 HFEB C=CCn1/c(=N/C(=O)COc2ccccc2)sc2cc(S(C)(=O)=O)ccc21 100874567 RUZAUQGQTGHVSG-VXPUYCOJSA-N 402.497 2.799 30 40 HFEB CCOc1ccc(/C=N/c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc1 100890103 JWKOQGCTIAWLOW-ZVHZXABRSA-N 417.469 2.631 30 40 HFEB COc1ccccc1N1/C(=N\C(=O)c2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 101306776 MVPAXPYBSRXKFZ-QNFDFVDRSA-N 402.497 2.610 30 40 HFEB COCc1ccc(C(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCN3C)cc2)cc1 102787626 QWKZAQUPTWBCCO-ZBJSNUHESA-N 401.488 2.898 30 40 HFEB O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1ccccc1 104173124 MTBPSDHNGXGHOO-MRJHHRETSA-N 424.472 2.970 30 40 HFEB CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 118917823 ZWEFPCOQVDIOJD-LTGUEPTQSA-N 418.530 2.598 30 40 HFEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc(N2CCCCS2(=O)=O)cc1 222582067 QLCKYJGIZDCICX-UHFFFAOYSA-N 413.499 2.785 30 40 HFEB COC(=O)C1=C(C)N/C(=C/c2ccc(OCC(=O)N[C@H](C)c3ccccc3)cc2)C1=O 408984032 HTWGFTUWKWESTC-OOWUWCJESA-N 420.465 2.903 30 40 HFEB N#CCCCN1C(=O)[C@@](O)(CC(=O)/C=C/c2ccc3c(c2)OCO3)c2ccccc21 4554107 HOVRWLNQDZMXOA-ISGGHPHESA-N 404.422 2.926 30 40 HFEB C=CCNc1nnc(SCC(=O)N2CCN(c3ccc(OC)cc3)CC2)s1 5618707 FJMYCPODVKOABT-UHFFFAOYSA-N 405.549 2.586 30 40 HFEB COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H](C)O)c(OC)c1 8557137 PGLLYFSHOQHGQP-XOBRGWDASA-N 411.454 2.971 30 40 HFEB C=CCn1c(=S)[nH]c2cc(C(=O)N3CCN(CC(F)(F)F)CC3)ccc2c1=O 12512944 HQOZXXHTTUWXJP-UHFFFAOYSA-N 412.437 2.565 30 40 HFEB C=CCn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2cc(S(C)(=O)=O)ccc21 100874540 AORNXHJPQYWGME-HNENSFHCSA-N 417.468 2.942 30 40 HFEB Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccco1 102519862 WQUQXDQXENTAEI-WENBPLFZSA-N 422.485 2.918 30 40 HFEB C#CCOc1c(Br)cc(/C=C2/NC(=O)N(CC=C)C2=O)cc1OCC 409146308 RZNKMCBFOUBTEK-GXDHUFHOSA-N 405.248 2.939 30 40 HFEB N#Cc1ccc(-c2ccc(/C=C3\SC(=O)N(CC(=O)N4CCOCC4)C3=O)o2)cc1 2361963 RGBMSAHRHHKVOC-WQRHYEAKSA-N 423.450 2.713 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)cc1F 13689982 SQVRPSJOEZDLDM-GOSISDBHSA-N 402.422 2.957 30 40 HFEB Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(F)cc1 13720104 JDPWXUFGDCBWOQ-SFHVURJKSA-N 400.454 2.696 30 40 HFEB Cc1nnc(N/N=C/c2ccccc2[N+](=O)[O-])nc1N/N=C/c1ccccc1[N+](=O)[O-] 27988853 PHZZWRZAOPPTBC-ROUMAOROSA-N 421.377 2.888 30 40 HFEB CCOc1cc([C@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CCC3)ccc1O 100640882 RIPKCRCOOXDTTG-NRFANRHFSA-N 412.486 2.618 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)c(OC)c1 102744393 TVVAMKYVOMQOEE-YDJIHCHBSA-N 410.470 2.687 30 40 HFEB Cc1ccc(Nc2nc(N/N=C/c3ccccc3O)nc(N3CCOCC3)n2)cc1 4358512 LNZQBANDZPKLGJ-HYARGMPZSA-N 405.462 2.912 30 40 HFEB COc1cccc(/C=N/Nc2ccc(S(=O)(=O)N3CCCCC3)cn2)c1OC 6787884 MXNPFYOIVMMYHW-FYJGNVAPSA-N 404.492 2.719 30 40 HFEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(C)cc(Br)cc1C 8997073 BLJHZAYEPKRTGQ-TWWIOWFMSA-N 417.350 2.687 30 40 HFEB C=CCN1CCN(C(=O)[C@@H]2CCCO2)C[C@@H](Cc2cccc(-c3ccncc3)c2)C1=O 19015504 XFWIFEAEWUAJCC-PKTZIBPZSA-N 419.525 2.943 30 40 HFEB Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2)c1 32506205 PFDDAYZYGRBUCB-CQOSDQHZSA-N 400.525 2.839 30 40 HFEB C=CCO/N=C(\CCCCCC(=O)OC)[C@H]1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O 101271707 KRXZKBHXJURBMY-QVEFSTLPSA-N 409.479 2.642 30 40 HFEB C=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)[C@@H]3CCCO3)sc2c1 646708 SJMFUKVMVCBOBF-HNNXBMFYSA-N 407.517 2.777 30 40 HFEB CCOc1ccc([C@@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1 5645016 CTHIGBRXZVUNKC-QGZVFWFLSA-N 415.449 2.648 30 40 HFEB biogenic COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2cccnc2)cc1OC 18198929 HNCJTUDSHRPPPL-VLIAUNLRSA-N 418.457 2.688 30 40 HFEB CN1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ccccc3C#N)c2C1 25247009 KQBPNDLARZLBFD-UHFFFAOYSA-N 400.438 2.890 30 40 HFEB CC(=O)c1cc(C#N)c(SCc2nnc3n(C)c(=O)c4cc(C)ccc4n23)nc1C 40114264 OLZXXMAXQKBNFS-UHFFFAOYSA-N 418.482 2.960 30 40 HFEB CC1(C)Cc2c(C#N)c(OCC(=O)Nc3nccs3)nc(N3CCCC3)c2CO1 71281375 OUYLFWNELQSFCJ-UHFFFAOYSA-N 413.503 2.879 30 40 HFEB COc1ccc(N2CCN(S(=O)(=O)c3oc(-c4ccccc4)nc3C#N)CC2)cc1 96346571 PTZZHMJIBCUBEN-UHFFFAOYSA-N 424.482 2.733 30 40 HFEB N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl 101315866 KBOAHYCHBAZFKG-CGXJIKNUSA-N 404.300 2.508 30 40 HFEB C=CCNC(=O)c1cc(OC)c(OC)cc1N(C)S(=O)(=O)c1ccc(C)cc1 223391657 CWEDFIQQKWXPRW-UHFFFAOYSA-N 404.488 2.753 30 40 HFEB C#CCOc1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1Cl 408564814 FVWMZLIUESSCQY-ZKYUUJBMSA-N 411.845 2.874 30 40 HFEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)O 409291154 OUXQDECQECHWTQ-UHFFFAOYSA-N 416.231 2.813 30 40 HFEB C=CCNC(=O)CSc1nc2ccccc2c(=O)n1CCCn1nc(C)cc1C 2741082 GZKXXTAIIOPGCL-UHFFFAOYSA-N 411.531 2.694 30 40 HFEB C=CCN(CC(=O)NCCc1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)cc1 3346435 QGJJPOYAESGFDA-UHFFFAOYSA-N 422.934 2.884 30 40 HFEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ncc[nH]2)cc1OC 18197120 AJJLIVZHYKPYQU-GTNSWQLSSA-N 407.430 2.814 30 40 HFEB Cc1cccn2c(=O)c3cc(C#N)/c(=N/C(=O)c4ccncc4)n(CC(C)C)c3nc12 102472481 MNPBKHNIUDMGJF-OOAXWGSJSA-N 412.453 2.621 30 40 HFEB C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1O[C@H](C)C(=O)O 409366056 YQIHSAOEUWFHIM-CYBMUJFWSA-N 423.425 2.573 30 40 HFEB COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2)cc1 11907198 ZMHKZGZNWSBLBI-BPNFLLTHSA-N 402.497 2.610 30 40 HFEB CCCCn1nc(C(=O)OCC(=O)N(CCC#N)c2cccc(Cl)c2)ccc1=O 21226591 FBNPNRSGKHUBCA-UHFFFAOYSA-N 416.865 2.800 30 40 HFEB C=CCOc1cccc(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3ccccc3O2)c1 30940810 NINGXZZTYLDOJR-IBGZPJMESA-N 402.472 2.807 30 40 HFEB CC1(C)Cc2c(C#N)c(OCC(=O)c3ccccc3)nc(N3CCOCC3)c2CO1 40266633 VWDQAJNYNZXWJO-UHFFFAOYSA-N 407.470 2.903 30 40 HFEB COc1cc([C@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)ccc1C 51367051 URTHAUQEKBHDOK-KRWDZBQOSA-N 415.449 2.566 30 40 HFEB CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2cn(C)c3ccccc23)[C@@H]1c1ccncc1 102741323 PNSDOPDEQDRVRN-NHFXJNLRSA-N 404.470 2.557 30 40 HFEB CC(C)OC(=O)COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl 409404801 MAMUGCIQISITBH-KODHJQJWSA-N 416.861 2.811 30 40 HFEB Cc1cc(C)c(C#N)c(SCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)n1 5642064 VPQUUUMDRRHIGB-KRWDZBQOSA-N 415.540 2.883 30 40 HFEB CCc1ccc(-c2n[nH]cc2/C=N\NS(=O)(=O)c2ccc(OC)cc2OC)cc1 17089877 ZOTWOHRWPVSFHN-XKZIYDEJSA-N 414.487 2.969 30 40 HFEB O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C/C1=C/c1ccc([N+](=O)[O-])cc1 18044999 SSAMIOWVUGBIJK-CKOAPEAFSA-N 414.395 2.968 30 40 HFEB COc1ccc([C@@]2(C)NC(=O)N(/N=C/c3cc(Cl)cc([N+](=O)[O-])c3O)C2=O)cc1 20935166 LLFDUSOPUKMDST-DZZWEGAPSA-N 418.793 2.764 30 40 HFEB N#Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)c1 21358596 LUNHOCNIPRYDPM-UHFFFAOYSA-N 423.416 2.724 30 40 HFEB COC(=O)c1cc(NC(=O)CCc2c(C)nc3c(C#N)cnn3c2C)c(F)cc1F 24920447 ZOAZTWHMWCIJFM-UHFFFAOYSA-N 413.384 2.854 30 40 HFEB Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccco2)cnn1-c1ccccc1 102538961 RWQXTXURQLSBIL-YDJIHCHBSA-N 420.469 2.757 30 40 HFEB COc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCN2C)cc1 102787639 POQMZRQIKDXVOF-ZBJSNUHESA-N 417.487 2.526 30 40 HFEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)cc1 102879407 YMCYWHPPAXCIMT-MRJHHRETSA-N 424.472 2.888 30 40 HFEB CCCCn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(OC)cc1)C1=C(CCCC1=O)N2 5754876 UHILXOJEDSJXFC-SFHVURJKSA-N 409.486 2.920 30 40 HFEB O=C(Cc1cccs1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 9453147 VENLNVYLDQBVMF-GPASRXLFSA-N 420.581 2.630 30 40 HFEB CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(CC#N)cc2)Oc2ccc(Cl)cc21 20045980 UZKZLOXALDUROJ-QGZVFWFLSA-N 405.863 2.572 30 40 HFEB CCOc1ccccc1/C=C1\Oc2c(ccc(O)c2CN2CCN(CCO)CC2)C1=O 22468262 GPPWANJPRPPEQS-JCMHNJIXSA-N 424.497 2.517 30 40 HFEB COc1cccc(/C=C2\Oc3c(ccc4c3CN(CCN3CCOCC3)CO4)C2=O)c1 22937076 NNDHTKUFNMSQLG-HMAPJEAMSA-N 422.481 2.796 30 40 HFEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccnc2)s1 102747876 KOVSINBRSKCZKT-HVESIFNPSA-N 423.498 2.863 30 40 HFEB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2cccc(C#N)c2)c(C)c1 222817503 LNYQSYSIEVKQQN-UHFFFAOYSA-N 401.488 2.915 30 40 HFEB CCOC(=O)[C@]1(C#N)[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(C)cc1 242543486 KBOSWTUQJDJAMR-QKNQBKEWSA-N 413.451 2.737 30 40 HFEB C[C@@H](Oc1ccc2ccccc2c1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)C(=O)O 409406709 KTTPNEDVPRUXNU-YKUAIFBNSA-N 404.422 2.833 30 40 HFEB COc1ccc(NC(=O)CSc2sc3c(=O)[nH]c(O)nc3c2C#N)c(C)c1 4987750 OSTQWZQLUJMXEC-UHFFFAOYSA-N 402.457 2.610 30 40 HFEB CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)c(Cl)c1 5163988 CKFATUHNVYJSLR-JSYSADPWSA-N 402.925 2.750 30 40 HFEB N#Cc1cccc(NC(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)c1 5938491 NYFROQQITIOCES-UHFFFAOYSA-N 416.437 2.790 30 40 HFEB Cc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 6813186 LQSHUGIZXDZFRO-YDJIHCHBSA-N 410.470 2.732 30 40 HFEB O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1)c1cccc([N+](=O)[O-])c1 13041543 FFWFIOHYGYBJES-SMXHQDLGSA-N 417.468 2.510 30 40 HFEB Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccccc1F 13691894 SEXWGFVPYRCVPU-LJQANCHMSA-N 414.481 2.706 30 40 HFEB Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2)cc1 32506211 CREIDUHOFFQDFD-XJUSPUEMSA-N 400.525 2.839 30 40 HFEB CCOC(=O)c1ccccc1NC(=O)Cn1c(-c2ccc(C)cc2)ncc(C#N)c1=O 49006164 BUOIJXKSUKVPKG-UHFFFAOYSA-N 416.437 2.906 30 40 HFEB Cc1cccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 101312337 MQNWKRUNPRBYPA-JDGZLABWSA-N 400.525 2.839 30 40 HFEB N#Cc1c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)sc2c1CCC2 5298764 MECDLRWSCIHDSN-ZDUSSCGKSA-N 407.542 2.962 30 40 HFEB OC1=Nc2c(Br)cc(F)cc2/C1=N\NC(=S)NC[C@H]1CCCO1 6224179 NXKTZGZOOWTVHU-MRVPVSSYSA-N 401.261 2.537 30 40 HFEB N#Cc1ccnc(N2CCN(C(=O)Cn3c4ccccc4c(=O)c4ccccc43)CC2)c1 12522087 HSMJQANADZLQJO-UHFFFAOYSA-N 423.476 2.770 30 40 HFEB COc1ccccc1[C@@H]1C(C(=O)c2sc(C)nc2C)=C(O)C(=O)N1CCN(C)C 18189680 VFYMZSXIMJZJDK-QGZVFWFLSA-N 415.515 2.908 30 40 HFEB CC(=O)Oc1ccc(NC(=O)C[C@H]2S/C(=N/N=C3CCCCC3)NC2=O)cc1 32597892 AFZTUJDQXNXNSL-MRXNPFEDSA-N 402.476 2.848 30 40 HFEB C=CCn1c(=O)c2c(nc3n(-c4ccc(C(F)(F)F)cc4)c(C)cn23)n(C)c1=O 4370455 ZYCBZTKQEUZSNV-UHFFFAOYSA-N 403.364 2.652 30 40 HFEB CCC(CC)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1OC 5324516 CBNMAHZYJUFWRY-WXOYBGPJSA-N 410.561 2.728 30 40 HFEB O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@H]1c1ccccc1F)c1ccccc1 11913790 RRLYDJBLWCKRRY-KSSFIOAISA-N 415.442 2.591 30 40 HFEB O=C1C[C@@H](C(=O)Nc2ccc(Br)cc2)SC(N/N=C\c2ccco2)=N1 13143342 KEJJRFGSVKGJTH-OCTXWABXSA-N 421.276 2.992 30 40 HFEB O=C(/C=N/OCc1cc([N+](=O)[O-])cc2c1OCOC2)Nc1ccc([N+](=O)[O-])cc1 14357560 ICWWRGJPGYOCPV-CNHKJKLMSA-N 402.319 2.511 30 40 HFEB C=CCNC(=O)[C@@H](C)Sc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1 16827585 ABRZEMKWLMSARJ-CYBMUJFWSA-N 409.533 2.785 30 40 HFEB C=CCOc1ccc(/C=c2/sc3nc(-c4ccccc4OC)nn3c2=O)cc1OC 33615087 HTOQTRBWHURFSG-CPNJWEJPSA-N 421.478 2.948 30 40 HFEB CS(=O)(=O)c1ccccc1NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 89492996 YEFFDSZHHRIHBG-UHFFFAOYSA-N 404.391 2.781 30 40 HFEB Cc1ccc(Br)cc1S(=O)(=O)/N=C(\O)[C@@H](C)OC[C@@H]1CCCO1 95377649 TZOSWMCSMAGZJQ-YPMHNXCESA-N 406.298 2.987 30 40 HFEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@@H]1c1ccc(OC)c(OC)c1 102880435 CIOYXXXBAWIGHD-GHNGSUTGSA-N 401.415 2.755 30 40 HFEB CC(C)Oc1cccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)c1 220104670 UCEOKANQLROQKJ-UHFFFAOYSA-N 401.488 2.945 30 40 HFEB O=C(O)c1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)o1 409049524 WBXLRIRQXOJPIR-LEVVNKFLSA-N 421.365 2.694 30 40 HFEB COc1cccc(/C=N\NC(=S)N/N=C/c2cccc(OC)c2OC)c1OC 8615643 SBZKDFUITZBPFC-WELBJSHPSA-N 402.476 2.553 30 40 HFEB CCOC(=O)c1sc(NC(=O)CCc2c(C)nc3c(C#N)cnn3c2C)nc1C 24846134 GHLZQPGFMGDAFQ-UHFFFAOYSA-N 412.475 2.731 30 40 HFEB Cc1nn(CCC#N)c(C)c1CCC(=O)NCCC(=O)N1CCCc2ccccc21 40122559 YOABMEHTHBOHNE-UHFFFAOYSA-N 407.518 2.832 30 40 HFEB C=CCOc1cccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)c1 218260980 OEQRAWWQEOYMIQ-UHFFFAOYSA-N 420.487 2.673 30 40 HFEB O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@H]2CC[C@H]1C2 245229247 RWJRVEMMXMVYRK-KFEHVANLSA-N 404.557 2.515 30 40 HFEB N#Cc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1 6882219 MXIPPZOQJCAEAK-DHZHZOJOSA-N 421.522 2.593 30 40 HFEB CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12C(=O)N1CCCc3cccc2c31 8559964 VPMLHXOCOYNAOG-XMMPIXPASA-N 422.481 2.624 30 40 HFEB CCc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)cc1 9374972 CEWFVTLHYUWCGZ-GOSISDBHSA-N 401.484 2.898 30 40 HFEB C=C(C)COc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(=O)[nH]n2)cc1OC 36360727 ZOEMPTOOHWCTBM-HNNXBMFYSA-N 421.457 2.702 30 40 HFEB CCOc1cc(/C=N/NC2=NC(=O)CS2)ccc1OC(=O)c1ccc(OC)cc1 4690262 JELQVMLYMJNMSS-SRZZPIQSSA-N 413.455 2.866 30 40 HFEB CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N\S(=O)(=O)c1ccccc1 13843553 PLQSNAATUVDBKA-BSBNDGSWSA-N 417.512 2.724 30 40 HFEB CCC(CC)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1 17028964 YALBQUNRRKSQPX-CMQBPOAVSA-N 409.577 2.790 30 40 HFEB COc1cc(OC)c(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc1Br 408718796 KCSZXHRPCUOPRF-OVJVLNCUSA-N 419.275 2.997 30 40 HFEB Cc1c(C(=O)N(C)C)sc(NC(=O)c2nn(C)c(C)c2Br)c1C#N 2778776 NUGMIMAZPPJALN-UHFFFAOYSA-N 410.297 2.687 30 40 HFEB CC(C)C[C@@H](C(=O)OCC(=O)Nc1cccc(C#N)c1)N1C(=O)c2ccccc2C1=O 6078502 OGSYDMFMXNBKIC-IBGZPJMESA-N 419.437 2.751 30 40 HFEB CC1(C)CC(NC(=O)[C@@]23CC[C@@](C)(c4nc(C#N)c(C#N)nc42)C3(C)C)CC(C)(C)N1 6755206 IFRPVIJQDXFDJC-BJKOFHAPSA-N 420.561 2.974 30 40 HFEB C=CCc1ccc(OC[C@H](O)Cn2nnc(-c3ccc(OCC)cc3)n2)c(OC)c1 13020379 UWCPKILSROMPMR-GOSISDBHSA-N 410.474 2.916 30 40 HFEB COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccnc1 13687846 VBFRCWJERFRKFH-LJQANCHMSA-N 413.449 2.759 30 40 HFEB COc1ccc(Cn2nnnc2S[C@@H](C)C(=O)Nc2sccc2C#N)cc1 16369529 GFKINUSICIMJIU-NSHDSACASA-N 400.489 2.782 30 40 HFEB Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccccc2)c1 32504715 VSJHDCJGOHITQZ-QSDHIIRHSA-N 414.552 2.835 30 40 HFEB CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)c(Cl)c1 32507695 DSHWCQRIJHALJA-UHMJFHRWSA-N 416.952 2.996 30 40 HFEB CCN(CC)C(=O)CN1C(=O)S/C(=C\c2ccc(OCC#N)c(OC)c2)C1=O 409214706 XUMCOBMKBUHBCQ-WJDWOHSUSA-N 403.460 2.502 30 40 HFEB C=CCN1C(=O)C[C@H](c2ccccc2)C12CCN(C(=O)c1cccn(C)c1=O)CC2 585113187 FNGXFODBOKLAIX-HXUWFJFHSA-N 405.498 2.562 30 40 HFEB C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)NC(=O)NC(C)C 3534677 YWKRICVAWRVJMD-UHFFFAOYSA-N 407.471 2.509 30 40 HFEB O=C(Cc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F 5204947 ZTNXOJMRWWNVBR-WFJJUKAGSA-N 404.488 2.670 30 40 HFEB COc1ccc(CCNC(=O)COC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)cc1 8690651 QVRLWOKEQILJKI-UXBLZVDNSA-N 424.453 2.521 30 40 HFEB Cc1c(NC(=O)[C@@H]2CCCN2/C=C/C(=O)C(F)(F)F)c(=O)n(-c2ccccc2)n1C 11757659 CGGSPZNAMBRSCP-PABFRNLHSA-N 422.407 2.532 30 40 HFEB CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3[C@@H](C)CC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 118934928 ZWFSSTRQQHGWAU-LGLNQOIUSA-N 418.530 2.598 30 40 HFEB CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2C#N)N2CCCC2)cc1 4330527 VUJGIJRWJMTUPG-NRFANRHFSA-N 405.502 2.516 30 40 HFEB Clc1ccc(Nc2nc(N/N=C/c3cccnc3)nc(N3CCOCC3)n2)cc1 4550542 VYOFVEDWGKLKGL-LPYMAVHISA-N 410.869 2.946 30 40 HFEB Cc1cccc(/C=N/N=C2\NC(=O)[C@H](C)S2)c1OS(=O)(=O)c1ccccc1 6302682 SFBBUJXCPVTTEL-MDBUFAAASA-N 403.485 2.704 30 40 HFEB C=CCOc1c(I)cc(CO)cc1I 34772856 OUYNVSDZCXSMHG-UHFFFAOYSA-N 415.996 2.953 30 40 HFEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc(Br)c1O 105540375 NHOSSFPJIXFCTK-INQFRIBCSA-N 417.259 2.694 30 40 HFEB Cc1ccc(OCCO/N=C/C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 3290266 PMERMNBSHGJUKW-HZHRSRAPSA-N 408.458 2.813 30 40 HFEB COc1ccc(CN2/C(=N/C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 5246513 PUTDCLIUUQUKDZ-ZEYQEJGOSA-N 422.572 2.873 30 40 HFEB NC(=N[N+](=O)[O-])N/N=C\c1cn(Cc2ccc(Br)cc2)c2ccccc12 8436903 CAXKYAMHYUTOBE-UKWGHVSLSA-N 415.251 2.882 30 40 HFEB COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H](C)O)cc1OC 8557150 AQIJGTCOJADQRP-VLIAUNLRSA-N 411.454 2.971 30 40 HFEB O=C(O)CN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@@H]1c1ccccc1 9460757 FZRWLLOKXIWSTE-UYTDBDHRSA-N 416.227 2.955 30 40 HFEB O=C1[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])cc(Br)c1O 15223104 QAKRZOFDQHVMJX-VPJLCSKMSA-N 420.219 2.594 30 40 HFEB COc1ccc(/C=N/NC2=NC(=O)C[C@@H](C(=O)Nc3cccc(OC)c3)S2)cc1 16994065 NQOJUYFPAPMLIA-RHLNUJDMSA-N 412.471 2.654 30 40 HFEB COc1cc(/C=N/N=C(\N)c2nonc2N)ccc1OCc1c(F)cccc1Cl 18275912 ZLAVAHJSKYNFFK-LIMNOBDPSA-N 418.816 2.771 30 40 HFEB Cc1nnc(N/N=C/c2ccc([N+](=O)[O-])cc2)nc1N/N=C/c1ccc([N+](=O)[O-])cc1 27994459 JGWPZHZQFXIMTC-ROUMAOROSA-N 421.377 2.888 30 40 HFEB NC[C@@H](O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 100236736 KVUQLONSXVIRMZ-SCSAIBSYSA-N 405.179 2.764 30 40 HFEB Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(Cl)cc1 102741059 QZBPOIFPVYUIKO-SELCWUDQSA-N 416.909 2.674 30 40 HFEB O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@H]1/C=N/c1ccc(O)cc1 408740078 DADGZTXKPINTDW-FRSZACSASA-N 418.272 2.921 30 40 HFEB CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1OC 5374471 NREWCRFOAXRHAL-JSYSADPWSA-N 402.925 2.750 30 40 HFEB C=CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2CCOC 5531499 FMUNIFYXMZWSGU-DEOSSOPVSA-N 416.433 2.671 30 40 HFEB Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccnc1 13691392 LHMBWRXFSFBGSQ-LJQANCHMSA-N 403.442 2.605 30 40 HFEB N#CCSc1ccccc1NC(=O)CN1CCN(Cc2ccc3c(c2)CCO3)CC1 22806406 SZDFLTOVZQAFPL-UHFFFAOYSA-N 422.554 2.993 30 40 HFEB Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)O[C@]3(C)[C@@H]([N+](=O)[O-])CS(=O)(=O)[C@H]23)cc1 102671368 IZDMXNTUZUAPBC-MHYXUVESSA-N 419.499 2.953 30 40 HFEB N#C[C@H](c1nc2ccccc2nc1N1CCOCC1)S(=O)(=O)c1ccc(F)cc1 2405565 IUBZXQAMGOUFJM-GOSISDBHSA-N 412.446 2.644 30 40 HFEB Cc1c(C#N)c(NC(=O)CN2CCC[C@H]2C(=O)N(C)C)n(Cc2ccccc2)c1C 12806317 CDKXDIRTRKJLDB-FQEVSTJZSA-N 407.518 2.516 30 40 HFEB CCOC(=O)C1CCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@@H]32)CC1 12881221 WNPHQPQTIHYUDG-JENSFHOXSA-N 405.535 2.787 30 40 HFEB biogenic CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCC#Cc3cccc(C(F)(F)F)c3)ccc21 24506524 JJAACBMZEFPVNV-UHFFFAOYSA-N 415.371 2.510 30 40 HFEB COc1ccc(Cl)cc1N1/C(=N\C(=O)C(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 100937819 NRDMTUIVLKIOAZ-IYVCPAFWSA-N 402.925 2.606 30 40 HFEB CCNC(=O)ONC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F 3029433 QCIIUMAHSGORPR-UHFFFAOYSA-N 404.263 2.960 30 40 HFEB COc1ccccc1N(CCC#N)C(=O)COC(=O)c1cc(=O)[nH]c2ccccc12 16695055 JGNZBUHWHBOOJX-UHFFFAOYSA-N 405.410 2.640 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)cc2)cc1 19928125 VRWDOKXKDRNKAR-FQEVSTJZSA-N 410.470 2.844 30 40 HFEB N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2ccc(Br)cc2)CC1 23805598 VZRIQKXBSBOPAU-UHFFFAOYSA-N 420.332 2.827 30 40 HFEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 101300561 LCLJQHGMBXBOBJ-FBILQTODSA-N 422.478 2.809 30 40 HFEB CCN(CC)c1ccc(N2/C(=N\C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 101301337 PTNFQYGSXNNQOE-UOOAFGRTSA-N 407.561 2.544 30 40 HFEB COc1cccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)c1OC 102719778 ZZAMFDILBGQDCU-YDJIHCHBSA-N 424.497 2.996 30 40 HFEB CSc1ncc(CN2CCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)cn1 585294101 OAXJBRMWRKEHBC-GOSISDBHSA-N 404.503 3.336 30 40 HFEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(I)cc1 1529451181 RKRBOBLXHUJDDL-NJQYJPLRSA-N 418.234 2.678 30 40 HFEB N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 6659980 BLIARWDFBKRXQB-ONYLCFQQSA-N 404.300 2.508 30 40 HFEB C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1ccc2c(c1)OCCO2 6931474 ZFFOUFSPEHAGDZ-WOJGMQOQSA-N 411.277 2.923 30 40 HFEB Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1 13722048 WXSCRGONFRXKPI-FQEVSTJZSA-N 419.485 2.902 30 40 HFEB CCOC(=O)c1c(NC(=O)C[C@H]2S/C(=N\C)N(C)C2=O)sc2c1CC[C@H](C)C2 16844466 KQIXCFROECSWIJ-PGMTVZPOSA-N 423.560 2.938 30 40 HFEB CC1(C)CS/C(=N\Cc2ccccc2)N1C(=O)[C@@H]1CCCN(S(C)(=O)=O)C1 32759926 OEYSDOUVHBLIIP-OSCRUYLVSA-N 409.577 2.568 30 40 HFEB C=CCn1c(S)nnc1-c1sc(NC(=O)[C@@H]2CCCN(C(=O)CC)C2)nc1C 40150378 WFIFTEAUCWZKMG-GFCCVEGCSA-N 420.564 2.772 30 40 HFEB N#CCOc1ccc(C2=NO[C@@H]3[C@H]4C[C@H]([C@@H]23)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]42)cc1 100204722 OBVYLNOOHNFOAS-RAZXTWSVSA-N 413.433 2.764 30 40 HFEB COc1ccc([C@@H](CC(=O)Nc2ccc(C3(C#N)CC3)cc2)NS(C)(=O)=O)cc1 225953724 UWASZLFYIFLBEB-LJQANCHMSA-N 413.499 2.869 30 40 HFEB N#Cc1ccc(N2CCC(OCC#CCN3CCN(c4ccccc4)CC3)CC2)nc1 1888928795 KBIOUPKYPPEQOX-UHFFFAOYSA-N 415.541 2.764 30 40 HFEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1)C1CC1 5267330 VLAPYUISKPAMPQ-SDJGWGIBSA-N 404.435 2.717 30 40 HFEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)cc2)cc1 9361015 KCXNRUMGIAKNST-JBCNATCCSA-N 422.481 2.940 30 40 HFEB CCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)N3CCNC(=O)C3=C2C(=O)OC)cc1 10339307 DARCEJJAANAMQZ-SFHVURJKSA-N 424.497 2.685 30 40 HFEB CCOc1ccc(C(=O)N2CCC(NS(=O)(=O)c3cccc(C#N)c3)CC2)cc1 10751732 BTEXBKSZSFKHJH-UHFFFAOYSA-N 413.499 2.540 30 40 HFEB O=C1c2ccccc2C(=O)N1CC(=O)N1C(=O)CS/C1=N\c1ccc(Cl)cc1 16524339 LKPRPDWHLBONJZ-VZCXRCSSSA-N 413.842 2.726 30 40 HFEB C=CCN1CCN(C(=O)[C@@H]2CCCO2)C[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O 19015460 WCCZLAHRYUAVRY-PKTZIBPZSA-N 419.525 2.943 30 40 HFEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC(=O)O)[C@@H]2c2ccc3c(c2)OCO3)cc1 19904252 RSXRLRXBDNQTMY-LJQANCHMSA-N 409.394 2.777 30 40 HFEB COC(=O)CSc1nc2n(n1)[C@H](c1ccc(OC)cc1)C1=C(C[C@@H](C)CC1=O)N2 22608610 YQDZRLSEFYSWOW-ADLMAVQZSA-N 414.487 2.820 30 40 HFEB O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1)c1ccccc1 101315281 RBVLGJOSDNYXEH-QNWGQDPCSA-N 418.515 2.779 30 40 HFEB COCC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc(F)cc1 102959757 BOCKFRFZTHNSQZ-XATMHOQWSA-N 414.462 2.590 30 40 HFEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@H]2CC[C@H]1C2 245318915 XLRMKQDJFIIIPJ-NCMMCDALSA-N 422.547 2.654 30 40 HFEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2C)cc1 18191754 IYYRIZMXEHVKMS-GOSISDBHSA-N 411.410 2.699 30 40 HFEB Cc1cccc(C(=O)N2C[C@@H](C)S/C2=N\c2cccc(S(=O)(=O)N(C)C)c2)n1 24584622 MIQTZBVLWVEBEE-DIGCTUSJSA-N 418.544 2.906 30 40 HFEB Cc1cccc(/C=N/N=C2\NC(=O)[C@@H](C)S2)c1OS(=O)(=O)c1ccccc1 6302683 SFBBUJXCPVTTEL-OTGIAGGSSA-N 403.485 2.704 30 40 HFEB CC[C@@H](C)Oc1c(OC)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1[N+](=O)[O-] 6621342 UWEJDGSELJJRBH-GFCCVEGCSA-N 412.402 2.666 30 40 HFEB CCc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 6785557 FTEFGEPDUAQVTA-MRJHHRETSA-N 424.497 2.986 30 40 HFEB C/C(=N\N=C1/NC(=O)C[C@H](C(=O)Nc2ccc(C(=O)O)cc2)S1)c1cccs1 9554012 FXOKCLNOKBILFU-YVJZOELXSA-N 416.484 2.787 30 40 HFEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 9579740 SKZOQSCKAPYVMB-LCSDASQFSA-N 412.842 2.980 30 40 HFEB CCOC(=O)CSc1nnc(CN2C[C@H](C)/C(=N\O)C[C@@H]2C)n1-c1ccccc1 22134185 XIOXNIZVZXFDPJ-DSJDPDHUSA-N 417.535 2.983 30 40 HFEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H](CC4)[C@H]3C2=O)cc(Br)c1OC 36007111 WVPXDLOYWIDJSQ-XBCPNKJWSA-N 419.275 2.997 30 40 HFEB CC1(C)CS/C(=N\Cc2ccccc2)N1C(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 102906855 UOGWAIGHDVKADJ-AMIQATJPSA-N 423.538 2.704 30 40 HFEB C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N\O)[C@]1(O)CC[C@@H]2C1=COC(=O)C1 118917622 SLLODQQGCJRULY-MNLJJXECSA-N 419.518 2.507 30 40 HFEB C=CCN(c1cc(C(=O)OC)ccc1C)S(=O)(=O)c1ccc2c(c1)OCCO2 224836204 LEENHNZREFENSH-UHFFFAOYSA-N 403.456 2.934 30 40 HFEB C#CCOc1c(/C=C\c2nc(O)nc(O)c2[N+](=O)[O-])cc(Br)cc1OC 409321158 FGHMSOCAWSUQOP-PLNGDYQASA-N 422.191 2.750 30 40 HFEB C[C@H](OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C(=O)Nc1ccccc1C#N 3553626 QLKRCDHYXBCJCN-NSHDSACASA-N 408.382 2.739 30 40 HFEB COc1ccccc1N1/C(=N/C(=O)Cc2cccs2)S[C@H]2CS(=O)(=O)C[C@@H]21 9510488 WJRUEKJVQCQIQW-XACUDEJRSA-N 422.553 2.601 30 40 HFEB O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@H]1c1ccccc1F)c1ccccc1 11913788 RRLYDJBLWCKRRY-KDOFPFPSSA-N 415.442 2.591 30 40 HFEB C#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OC 12462820 OXLTWHCEFHVIRK-LDADJPATSA-N 419.437 2.547 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)c(C)c1 18120977 FSKFGSKIPXEWOO-HXUWFJFHSA-N 409.486 2.929 30 40 HFEB CSc1ccc([C@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)cc1 18219667 WCSJODGPMGCYTD-HNNXBMFYSA-N 403.463 2.961 30 40 HFEB O=S1(=O)C[C@@H](N2CCOCC2)C2=C(O1)c1sc(-c3ccccc3)nc1CC2 31771779 PUVHZQOWCLHURM-MRXNPFEDSA-N 404.513 2.528 30 40 HFEB CCCCNC(=S)N(C)/N=C\c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1 33415301 VRCSEKSTXPKUTF-GRSHGNNSSA-N 407.525 2.815 30 40 HFEB CCOC(=O)C1=C(CN(C)c2cccc(C#N)c2)NC(=O)N[C@@H]1c1ccc(OC)cc1 58156967 WRSXXFOKFBKJHG-OAQYLSRUSA-N 420.469 2.874 30 40 HFEB CC(C)(O)C#Cc1ccc(CN2C[C@H]3NC(=O)c4ccccc4C(=O)[C@@]3(C)C2)cc1 72395036 IJGJSWCEDFIMJO-BWKNWUBXSA-N 402.494 2.626 30 40 HFEB COC[C@@](C)(CCO)NC(=O)Nc1cccc(C#Cc2cccc(C(=O)OC)c2)c1 79052578 DQWZANMWVQFFRC-HSZRJFAPSA-N 410.470 2.782 30 40 HFEB COc1cc(NS(=O)(=O)c2ccc(/N=C/c3cccc([N+](=O)[O-])c3)cc2)ncn1 100684343 LJTQOSSISBGITL-YBFXNURJSA-N 413.415 2.945 30 40 HFEB COC(=O)[C@H](C)n1c(C)c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc21 409404921 FIHLNFIIGITYGB-IYNKWVJVSA-N 405.454 2.825 30 40 HFEB Cc1ccc(NC(=O)c2ccc(/N=C3\N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)cc1 2958942 VMQZBZRMQWNRNW-IAGOWNOFSA-N 401.513 2.737 30 40 HFEB C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OCC 6600540 KCZFHOSDVYYFEH-QGOAFFKASA-N 420.421 2.772 30 40 HFEB Cc1ccc2nc3c(cc(C#N)c(=O)n3-c3cccc(Br)c3)c(=O)n2c1 6809411 OEARJYORJLSCPI-UHFFFAOYSA-N 407.227 2.941 30 40 HFEB N#Cc1ccc(NC(=O)COCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 13942227 YIWRPHLGXPARJB-UHFFFAOYSA-N 412.877 2.516 30 40 HFEB N#Cc1c(SCC(=O)Nc2ccc(Cl)cc2F)sc2c(=O)[nH]c(=O)[nH]c12 13990408 NBYLHYIBCARSLL-UHFFFAOYSA-N 410.839 2.673 30 40 HFEB C[C@H](CCc1ccco1)NC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1 32768662 IRHYLKXJSAUBOY-MRXNPFEDSA-N 415.515 2.689 30 40 HFEB N#C[C@@H](C(=O)NCCN1CCOCC1)c1nc(C23CC4CC(CC(C4)C2)C3)cs1 95455160 RPVMHDDYXBBLIQ-XDHFQJGLSA-N 414.575 2.666 30 40 HFEB Cc1c(/C=C2\C(=O)NN(c3ccccc3)C2=O)c(O)n2c(nc3ccccc32)c1C#N 100281445 POODMBMVTYSDGH-LFIBNONCSA-N 409.405 2.835 30 40 HFEB C=CCn1/c(=N/C(=O)c2ccccc2S(C)(=O)=O)sc2cc([N+](=O)[O-])ccc21 101041724 GIXBUAYYEMEXEK-HNENSFHCSA-N 417.468 2.942 30 40 HFEB O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2 101309619 RWJRVEMMXMVYRK-QVHQWEOKSA-N 404.557 2.515 30 40 HFEB C[C@@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCN2C)cc1 102787601 RYODESYKVZHMFA-GYKMOOBXSA-N 401.488 2.905 30 40 HFEB COc1ccc(C2=NN(C(=O)COc3ccc(C#N)cc3)[C@](O)(C(F)(F)F)C2)cc1 408563556 NTGMUFCMAAFALW-LJQANCHMSA-N 419.359 2.833 30 40 HFEB CCOC(=O)[C@H]1C(=O)C=C(c2ccc(NS(C)(=O)=O)cc2)C[C@@H]1c1ccco1 812540 LLIGLHYTXFHWLO-VQIMIIECSA-N 403.456 2.970 30 40 HFEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)O[C@@H](C(=O)N1CCCC1)c1ccccc1 7074278 NJKCHWOPOWOSKJ-OAQYLSRUSA-N 407.470 2.703 30 40 HFEB Cc1ccccc1C(=O)Oc1ccccc1/C=N/Nc1nnc(C(C)(C)C)c(=O)n1N 27525687 IVNGUCKSTWCAQR-ZMOGYAJESA-N 420.473 2.623 30 40 HFEB N#Cc1c(N)n(-c2cccc([N+](=O)[O-])c2)c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3nc12 100707868 MKTMKSNPQUYPMO-UHFFFAOYSA-N 420.301 2.752 30 40 HFEB O=C1C(=O)N(CCO)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccc(Cl)cc1 102578093 YFGVARWUHQYAFB-IBOXJLQUSA-N 402.790 2.662 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)cc1F 102747606 KGOTXNZLAPNART-GROYHEBESA-N 404.463 2.879 30 40 HFEB Cc1csc(N2CCC(OCC#CCN3CCN(c4ccccn4)CC3)CC2)n1 1889134407 DERLLPZWAYJTFI-UHFFFAOYSA-N 411.575 2.658 30 40 HFEB CC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc(N(C)C)cc1 6786392 VQXVOLSYRCGUFP-KRJGEVQMSA-N 409.515 2.890 30 40 HFEB O=C(C[C@H]1S/C(=N/N=C/c2ccco2)NC1=O)Nc1ccc(Br)cc1 9329560 PWXHNQMYAUGBBZ-AGZSBTIMSA-N 421.276 2.992 30 40 HFEB O=C1NC2(CCCCC2)C(=O)N1CC(=O)N1CCCS/C1=N\c1ccccc1 23080203 IJIWLHRLFLEXFW-VZCXRCSSSA-N 400.504 2.894 30 40 HFEB CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1 101315549 JAGRPNCDBHGLMY-OOADYSHXSA-N 412.552 2.901 30 40 HFEB O=C1C[C@@H](S/C(=N/c2ccccc2)NCCO)C(=O)N1c1ccc(Cl)cc1 102846374 AZNDESOFFHVUNB-MRXNPFEDSA-N 403.891 2.975 30 40 HFEB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@@H](C#N)[C@@H]3C2=O)cc1 106535455 AGXHHOGQOGPILH-XSDIEEQYSA-N 413.433 2.902 30 40 HFEB O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@H]2CC[C@H]1C2 245228972 KIYDPVNUNJVULQ-JQDKXRNKSA-N 418.584 2.905 30 40 HFEB CCOc1ccccc1-n1nnnc1SCC(=O)[C@@H](C#N)c1nc(C)cs1 7987262 MLCMLWQEKVNPLO-GFCCVEGCSA-N 400.489 2.795 30 40 HFEB COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccccn1 13691298 SANSUYSMUUXUEQ-IBGZPJMESA-N 413.449 2.759 30 40 HFEB Cc1nn(C)c(C)c1/C=C1/C(=O)c2ccccc2S(=O)(=O)N1Cc1ccncc1 13733081 BVDSUPKHCWYHJA-UNOMPAQXSA-N 408.483 2.860 30 40 HFEB Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccccc2)c1 32504711 VSJHDCJGOHITQZ-QZDOXPCSSA-N 414.552 2.835 30 40 HFEB C=C(C)CN1C(=O)[C@]2(N[C@H](C)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)c2ccccc21 103012507 GZGMLSAYZDFQMJ-IOGAWYOOSA-N 415.493 2.598 30 40 HFEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1O 409405188 NCPSSXTXKXHJDB-VUKUWZNJSA-N 405.248 2.694 30 40 HFEB Cc1nc(C)c(-c2ccc(=O)n(CC3CCN(c4nccnc4C#N)CC3)n2)s1 2087043999 CVBHHSZBLZWLSA-UHFFFAOYSA-N 407.503 2.562 30 40 HFEB CC[C@]1(C)NC(=O)N(/N=C/c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)C1=O 3528104 APONYUBXUDDGPC-JLDPKJTDSA-N 410.386 2.868 30 40 HFEB CCCCc1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 17921110 CWTJIFQNPVKFBE-PASYPCJHSA-N 422.572 2.810 30 40 HFEB O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@H]2c2ccccc2Br)c2ccccc21 18201167 GYKZMIRIFFKQHM-ZDUSSCGKSA-N 422.238 2.991 30 40 HFEB N#Cc1c(F)cccc1NCCNC(=O)c1nc(N2CCCCC2)ncc1Cl 48286429 PDKPWOIRZOMXBZ-UHFFFAOYSA-N 402.861 2.973 30 40 HFEB C=CCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1 408700935 OOMBFYXEJMPNTA-UHFFFAOYSA-N 416.499 2.833 30 40 HFEB CCOC(=O)Cn1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c2ccccc21 409367538 DRMYYCZZMNKIQP-KOVCVPOKSA-N 417.465 2.591 30 40 HFEB COC(=O)C1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OCC(C)C)CC1 2261772 BQGSBXGPNMECGV-INIZCTEOSA-N 410.474 2.826 30 40 HFEB C/N=C(/Nc1ccc(F)cc1)S[C@@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O 6855055 ZBKYBZIQQUOCHA-OAHLLOKOSA-N 401.419 2.987 30 40 HFEB COCCn1c(SCC(=O)Nc2ccc(CC#N)cc2)nc2ccccc2c1=O 7829262 SHSRPKHMGWFQLJ-UHFFFAOYSA-N 408.483 2.840 30 40 HFEB CCc1ccccc1NC(=O)CN1CCN([C@H](C)C(=O)Nc2ccccc2C#N)CC1 22793277 ZLWHZCXRSGZCKF-GOSISDBHSA-N 419.529 2.704 30 40 HFEB C=CCOc1ccc(NC(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)cc1 219438980 VVZWNFNDCLIPQC-UHFFFAOYSA-N 400.456 2.815 30 40 HFEB CN(C)c1ncc(CN2CCC[C@@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)cn1 585293263 DQRBLLOGVYJGPY-LJQANCHMSA-N 401.478 2.680 30 40 HFEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)c(C)c1 4333884 YNVJFGNXHUGWSI-HXUWFJFHSA-N 409.486 2.929 30 40 HFEB CC[C@@H](C)N(C(=O)CSc1nc(C)c(C)c(C)c1C#N)[C@H]1CCS(=O)(=O)C1 5089325 JPMNSYMYLYNRKP-WBMJQRKESA-N 409.577 2.785 30 40 HFEB COc1cccc(CN2/C(=N/C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 5271242 XUTBIJKZDJZMNH-ZEYQEJGOSA-N 422.572 2.873 30 40 HFEB CC(C)c1nc(N2CCN(CC(=O)NCc3ccco3)CC2)c(C#N)c2c1CCC2 6764341 ZVDKPZROLJHGNA-UHFFFAOYSA-N 407.518 2.597 30 40 HFEB CCOC(=O)c1nc(N/N=C(\C(=O)c2ccccc2)C2=NC(=O)CS2)sc1C 16683064 OCKGKUSDQYOOQZ-KGENOOAVSA-N 416.484 2.951 30 40 HFEB C=CCNC(=O)c1ccccc1NC(=O)CCCN(C)S(=O)(=O)c1ccccc1 219715569 BCDUAVZSIWPDRL-UHFFFAOYSA-N 415.515 2.642 30 40 HFEB CC1(C)CC(=O)C(=NNc2ccc(S(=O)(=O)N3CCCCCC3)cc2)C(=O)C1 672232 UZGMQXYFTSEYKF-UHFFFAOYSA-N 405.520 2.977 30 40 HFEB N#Cc1nc2c(-c3nc4ccccc4c(=O)[nH]3)c(N)n(Cc3ccccc3)c2nc1C#N 1806014 AMMIRVRDQKQPKJ-UHFFFAOYSA-N 418.420 2.709 30 40 HFEB CCCCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(C(N)=O)CC1 2218169 UHDOZEMWVGTXFN-KRWDZBQOSA-N 422.533 2.635 30 40 HFEB O=C(Cc1ccc(F)cc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 9487112 LCLJQHGMBXBOBJ-AWBIDYJKSA-N 422.478 2.809 30 40 HFEB N#C[C@@H]1C(=O)Nc2nc(Nc3ccccc3)[nH]c(=O)c2[C@@H]1c1ccc([N+](=O)[O-])cc1 19961372 MUGPPUAVXHYETM-LSDHHAIUSA-N 402.370 2.645 30 40 HFEB N#Cc1ccc(NC(=O)c2nn(-c3ccccc3F)c3c2CS(=O)(=O)CC3)cc1 41070528 YGCPBYIXMFBVGO-UHFFFAOYSA-N 410.430 2.606 30 40 HFEB O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]2C(=O)N1/N=C/c1ccc(I)cc1)C31CC1 100058718 NJDZIZYSGJRXKN-DBZNJLBHSA-N 418.234 2.822 30 40 HFEB COc1ccc(CCn2c(=N)c(C#N)cc3c(=O)n4cccc(C)c4nc32)cc1OC 101060576 AYQIATUPTJNREB-UHFFFAOYSA-N 415.453 2.569 30 40 HFEB COc1ccc(C(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2)cc1 103730692 RKCDGOZJCLQIIW-OOADYSHXSA-N 420.487 2.750 30 40 HFEB Cc1ccc(NC(=O)c2ccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)cc1 4598391 VMQZBZRMQWNRNW-DLBZAZTESA-N 401.513 2.737 30 40 HFEB COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1 57061414 ARRTZAFNFZYNTK-SFHVURJKSA-N 401.470 2.732 30 40 HFEB CN(C)c1ccc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)cc1 4945708 ODJATILZKRNPLD-UHFFFAOYSA-N 400.485 2.964 30 40 HFEB C=CCN(Cc1ccc(Cl)s1)C(=O)CNC(=O)CNC(=O)c1cccs1 8244073 YBAFJIXMERZEIL-UHFFFAOYSA-N 411.936 2.524 30 40 HFEB O=C1/C(=C\c2ccc(O)c(O)c2)N(Cc2cccnc2)S(=O)(=O)c2ccccc21 9423226 YNDSOOPKSNKXGK-LICLKQGHSA-N 408.435 2.921 30 40 HFEB Cn1c(=O)c2c(nc(N/N=C\c3ccccc3)n2Cc2ccccc2Cl)n(C)c1=O 10327496 UIHMZNWANICTHK-FMCGGJTJSA-N 422.876 2.581 30 40 HFEB CC1=NN(CN2CCOCC2)C(=O)/C1=N\Nc1cc(Cl)c(Cl)cc1Cl 13408175 UQVHSTYXWXQQQV-ZHZULCJRSA-N 404.685 2.923 30 40 HFEB CC(=O)Nc1ccc(/C=N\N2CCN(/N=C/c3ccc(NC(C)=O)cc3)CC2)cc1 17422568 FQDZUNHXALYAAI-REPVBDINSA-N 406.490 2.589 30 40 HFEB CCc1ccccc1NC(=O)CN1CCN([C@H](C)C(=O)Nc2ccc(C#N)cc2)CC1 22793261 PSIQYGHGOIELRC-GOSISDBHSA-N 419.529 2.704 30 40 HFEB CC1(C)[C@H](C(=O)O)CC[C@]1(C)/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O 36056596 SRVFKTQXNGPLQT-UYYBLYKWSA-N 408.367 2.883 30 40 HFEB C=CCN(C(=O)C1=NN(c2ccccc2)[C@@H](C(N)=O)C1)c1nc2c(s1)CCCC2 40062675 XFLIJELVFCEHDP-QGZVFWFLSA-N 409.515 2.661 30 40 HFEB N#CC1(NC(=O)CN2CCN(C(=O)c3cc(Cl)ccc3F)CC2)CCCCC1 40120032 MUMNLAKHGOICFJ-UHFFFAOYSA-N 406.889 2.580 30 40 HFEB CCc1nn2c(ncc3c(=O)n([C@@H](CS)C(=O)O)ccc32)c1-c1ccc(F)cc1 40396796 FECWARLZCYLLPT-INIZCTEOSA-N 412.446 2.968 30 40 HFEB CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl 101303111 IASNCRPOIXCFAJ-SYWZAZHRSA-N 400.953 2.983 30 40 HFEB C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1cccc(C)c1)S(C)(=O)=O 220131553 SMRNCKPWCZMUAP-MRXNPFEDSA-N 415.515 2.704 30 40 HFEB O=C(O)c1ccccc1-c1ccc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)o1 408730938 WQVJBJJNWFVNCX-KSEXSDGBSA-N 411.393 2.857 30 40 HFEB C/C(=N\N=C1/NC(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S1)c1ccc(O)cc1 4827079 TXBNVTUBBGGPDM-IMQYADFFSA-N 400.435 2.872 30 40 HFEB N#Cc1c(NC(=O)CSc2nnnn2Cc2cccs2)sc2c1CCC2 8075659 XECMCEMQUVIQAQ-UHFFFAOYSA-N 402.530 2.936 30 40 HFEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2OC)c1 20230422 TWVYJYIAOGAZDD-HXUWFJFHSA-N 410.470 2.844 30 40 HFEB N#Cc1ccccc1S(=O)(=O)N1CCN(CCSc2ccc(F)cc2)CC1 25106483 YIXUOMXUUIENIO-UHFFFAOYSA-N 405.520 2.796 30 40 HFEB Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1 102737483 FNGJOTBMPPTVMM-YDJIHCHBSA-N 419.485 2.745 30 40 HFEB COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccccn1 102738589 WTEIZKDRZOMVCU-SELCWUDQSA-N 415.877 2.727 30 40 HFEB COc1ccc(Cl)cc1N1/C(=N/C(=O)C(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 5246432 NRDMTUIVLKIOAZ-JSYSADPWSA-N 402.925 2.606 30 40 HFEB CCN(CC)CCNC1=N/C(=C\C=C\C=N/N(C)C(=S)SC)C(C)=NN1C 8648362 HNKZFUVSYRTEPF-AVBGCANBSA-N 409.629 2.601 30 40 HFEB CS(=O)(=O)N(CC(=O)NCc1ccc(Cl)cc1Cl)c1cccc(C#N)c1 24976481 HPJDQJDJYJQVKE-UHFFFAOYSA-N 412.298 2.947 30 40 HFEB N#C[C@@H](C(=O)CNC(=O)CC1CCCC1)c1nc2sc3c(c2c(=O)[nH]1)CCCC3 95952856 FIVPBLJFTDBQLL-AWEZNQCLSA-N 412.515 2.736 30 40 HFEB O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1)c1cccc([N+](=O)[O-])c1 100879690 FFWFIOHYGYBJES-RGEMVIMISA-N 417.468 2.510 30 40 HFEB Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccs1 102486185 VRJHGACGPYORIT-CQGUWYRNSA-N 410.499 2.688 30 40 HFEB CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C\c2ccccn2)c(=O)n1-c1ccccc1F 5694315 MFVJZSOINRHCKO-MCJPXIEYSA-N 407.470 2.551 30 40 HFEB Cc1c(NC(=O)[C@H]2CCCN2/C=C/C(=O)C(F)(F)F)c(=O)n(-c2ccccc2)n1C 9381029 CGGSPZNAMBRSCP-HBIYDYFMSA-N 422.407 2.532 30 40 HFEB Cc1cccc(Cn2c(N/N=C/c3ccc(Cl)cc3)nc3c2c(=O)[nH]c(=O)n3C)c1 10103139 AEDUHAZEKBXODP-FOKLQQMPSA-N 422.876 2.879 30 40 HFEB Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccs1 13282786 KBUJWVHPSZWNDD-GOSISDBHSA-N 410.499 2.844 30 40 HFEB O=C(ONC(=O)[C@H]1CCCC[C@H]1C(=O)NOC(=O)c1ccccc1)c1ccccc1 17311541 HJPLYZAWLHBHKW-HDICACEKSA-N 410.426 2.569 30 40 HFEB COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC(=O)O)ccc1O 27551547 ZMKAQRAFCJKJGF-IBGZPJMESA-N 411.410 2.762 30 40 HFEB O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F 95915206 IIMHMXXKBCBRDS-FBILQTODSA-N 422.478 2.809 30 40 HFEB O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1)C1CC1 101311424 VLAPYUISKPAMPQ-MMWUGRLFSA-N 404.435 2.717 30 40 HFEB C#CCOc1ccc(O)c(C(=O)OCCCOC(=O)c2cc(OCC#C)ccc2O)c1 1587287 ASZCDWAOYVGLPF-UHFFFAOYSA-N 424.405 2.526 30 40 HFEB Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccccc1Cl)C1=C(N2)c2ccccc2C1=O 5756578 ALTPZBAAHKNKAB-OAHLLOKOSA-N 405.841 2.902 30 40 HFEB biogenic CCN(CC)S(=O)(=O)c1cccc(N/N=C2/C(=O)N(c3ccccc3)N=C2C)c1 6757770 LTMYULHXCFXWND-ZBJSNUHESA-N 413.503 2.908 30 40 HFEB O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccco1)c1ccc2c(c1)OCO2 8845121 HLNOQLGBESAWRU-IBGZPJMESA-N 421.409 2.873 30 40 HFEB Cc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(Cl)c2)cc1 12551631 VGOWWMUVCQWJID-FOKLQQMPSA-N 422.876 2.879 30 40 HFEB C=CCNS(=O)(=O)c1cc(C(=O)NCc2ccc(OC)c(OC)c2)ccc1Cl 33028255 ZQFKXJILHMUEPM-UHFFFAOYSA-N 424.906 2.752 30 40 HFEB CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2cc([N+](=O)[O-])ccc2O)n1 36020367 OHQGMWRHKLDOPI-CIAFOILYSA-N 408.422 2.610 30 40 HFEB C=CC(C)(C)[C@]12C=C(OC)C(=O)N3[C@@H](C(C)C)C(=O)N[C@@]31N(OC)c1ccccc12 72320096 KANZNGGFUBNDNY-CDNPAEQRSA-N 411.502 2.699 30 40 HFEB biogenic,in-vitro C#CCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2c(C)cc(C)cc21 100910199 MVNSGGWYVHPEKF-FCQUAONHSA-N 403.463 2.676 30 40 HFEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)o1 9403693 CHMSLHYHVMBALW-UZTOYTNDSA-N 410.470 2.895 30 40 HFEB C=C(C)Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(OCC)cc2)n(C)c1=O 12374030 ZOSPOGBSEWVVAG-HNNXBMFYSA-N 409.490 2.659 30 40 HFEB Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)c(C)n1 13735334 SLKNKEADEBNHBN-LJQANCHMSA-N 412.465 2.763 30 40 HFEB CN(C)/C=C(C(\N)=N/Nc1nc2ccccc2s1)/S(=O)(=O)c1ccccc1 17082258 QJSBDOGCIMQVCA-FOWTUZBSSA-N 401.517 2.857 30 40 HFEB CN(CC(=O)Nc1cccc(C#N)c1)S(=O)(=O)c1ccc(Br)cc1 31676902 OCJXJULTJMSQIL-UHFFFAOYSA-N 408.277 2.580 30 40 HFEB Cc1ccc(OCc2nnc(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)n2N)c(C)c1 32853965 NKHSCEIZUJHGPJ-FOIQADDNSA-N 416.551 2.723 30 40 HFEB CC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c1C 34888532 ZQHDMKPYLFAJCO-UHFFFAOYSA-N 402.476 2.557 30 40 HFEB C=CCNC(=O)NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(C)o1 39574406 XWSQQCBDLYVYNG-UHFFFAOYSA-N 408.414 2.609 30 40 HFEB C=CCNS(=O)(=O)c1cccc(C(=O)NC[C@@H](c2ccc(C)o2)N2CCCC2)c1 58245124 GFIQDMZWJOVMEN-IBGZPJMESA-N 417.531 2.619 30 40 HFEB O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccs2)/C1=C(\O)c1ccccc1 102882020 DJVJKZZQUACHMY-LFVOPCPISA-N 412.511 2.892 30 40 HFEB C[C@H](Oc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl)C(=O)O 409404729 LVZFITOALQRMIN-TVXZTZGSSA-N 423.252 2.986 30 40 HFEB C=CCn1c(SCc2nc(N)nc(N3CCCCC3)n2)nnc1-c1cccnc1 720179 GCWAKBUSJTYDMI-UHFFFAOYSA-N 409.523 2.576 30 40 HFEB O=C1C(Nc2ccc(Br)cn2)=C([n+]2ccccc2)C(=O)N1c1ccccc1 6144136 KICMYEKZZHEVHR-UHFFFAOYSA-O 422.262 2.986 30 40 HFEB CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 11999667 XJSYKIOABFBMNM-LTDXQCTPSA-N 400.953 2.983 30 40 HFEB COCCC/N=C(/S)NCCCNc1nc2cc3c(cc2cc1C#N)OCO3 18163391 ODSGMEMXLCTXCA-UHFFFAOYSA-N 401.492 2.549 30 40 HFEB C[C@@H](C#N)CSc1ccccc1NC(=O)CN(C)S(=O)(=O)c1cccnc1 65453305 ZQERKYDJZGXNSQ-AWEZNQCLSA-N 404.517 2.593 30 40 HFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)cc1C 102501398 HKTFFQFKCPTQOO-NHFXJNLRSA-N 409.486 2.772 30 40 HFEB COc1cc(/C=N/N=C/c2cc(OC)c(OC)cc2[N+](=O)[O-])c([N+](=O)[O-])cc1OC 3158537 NVXSYDFATQNYLV-LQGKIZFRSA-N 418.362 2.990 30 40 HFEB Cc1c(NC(=S)N/N=C\c2ccc(N(C)C)cc2)c(=O)n(-c2ccccc2)n1C 15357006 PQVRAQVJIGXPBS-HMAPJEAMSA-N 408.531 2.871 30 40 HFEB C=CCNC(=O)c1cc(OC)c(OC)cc1N(Cc1ccccc1F)S(C)(=O)=O 22254288 LHCGRFRNTSQCPR-UHFFFAOYSA-N 422.478 2.725 30 40 HFEB Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2F)c1 32504655 IDSNFQWHIPDLMI-LNQCCUSDSA-N 418.515 2.978 30 40 HFEB Nc1ncnc(N/N=C/C2=C(N3CCOCC3)/C(=C/c3ccccc3)CC2)c1[N+](=O)[O-] 34690458 FQUYVZPCIOWRQX-RCKSAOSOSA-N 421.461 2.828 30 40 HFEB N#Cc1cccnc1NCCNC(=O)[C@H]1CC(c2ccc(Cl)cc2Cl)=NO1 58275753 NEFTXCXWYCGARE-MRXNPFEDSA-N 404.257 2.981 30 40 HFEB Cc1cc(C)n(CC(=O)Nc2ccc(I)cc2)c(=O)c1C#N 409411346 GQISVMOJWULXSE-UHFFFAOYSA-N 407.211 2.580 30 40 HFEB C=CCOc1ccc(/C=C2\SC(=S)N([C@@H](CCC(=O)O)C(=O)O)C2=O)cc1 2448741 VUJLRVNKPUKODV-ODUNQGDFSA-N 407.469 2.771 30 40 HFEB COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2cc(OC)ccc2OC)N2NN=NC2=N1 2503048 ZYRPFHSYLGLFAV-SFHVURJKSA-N 421.413 2.612 30 40 HFEB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)OCc3ccc(C#N)cc3)c2)C[C@@H](C)O1 3311769 LAQCAEQTSKKJRY-HZPDHXFCSA-N 414.483 2.713 30 40 HFEB COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H](C)O)c(OC)c1 8557153 PGLLYFSHOQHGQP-VLIAUNLRSA-N 411.454 2.971 30 40 HFEB CC(C)c1ccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 101302245 BWXIQQXZEJGNRO-VHJGWARJSA-N 424.544 2.666 30 40 HFEB C=C(C)Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2cc(C)ccc2OC)n(C)c1=O 5252076 CSQWNAIOWPNWOQ-HNNXBMFYSA-N 409.490 2.578 30 40 HFEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)cc(OC)c1O 9934455 RTINBWMWDAESMX-GZTJUZNOSA-N 424.478 2.969 30 40 HFEB COC(=O)[C@@H]1Cc2ncn(Cc3ccccc3)c2CN1C(=O)c1ccc(C#N)cc1 12530248 XXCDCFUHWRKFHZ-FQEVSTJZSA-N 400.438 2.543 30 40 HFEB biogenic,in-vitro Cc1nn(C)c2c(N3CCN(C(=O)c4ccc(C#N)cc4)CC3)nc(C(C)C)nc12 28557679 ZJPYJGBHWLKTIS-UHFFFAOYSA-N 403.490 2.629 30 40 HFEB CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F 32635006 NKFFFULCVZMTKU-DRYFDLRVSA-N 421.313 2.600 30 40 HFEB COC(=O)[C@@]1(C)C(=O)C=C[C@]2(C)c3c(O)cc(C(C)C)cc3[C@H](O)[C@@H](OC(C)=O)[C@H]21 72320279 ROWKODQLOIEBHL-XCWFNORRSA-N 416.470 2.686 30 40 HFEB biogenic,in-vitro CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1 222632863 HDVIOJISTQGHFM-UHFFFAOYSA-N 413.499 2.946 30 40 HFEB CN(C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12)C[C@H](O)c1ccc(O)cc1 4073370 SIRZFYZVVVSIKU-VUMULNHWSA-N 415.530 2.884 30 40 HFEB biogenic C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1)c1ccccc1 4730242 ZGJZFNNZOZYBNN-MFKUBSTISA-N 402.458 2.502 30 40 HFEB CC(C)c1nc(N2CCN(C(=O)CNCc3ccco3)CC2)c(C#N)c2c1CCC2 6764207 USQKWQBBVUYLMQ-UHFFFAOYSA-N 407.518 2.597 30 40 HFEB Cc1ccc2c([C@@H](/C=C3/C(=O)c4cc(F)ccc4O[C@@H]3O)C(=O)O)cc(=O)oc2c1 6789103 NWNLNVNXZBLMRO-KUQRYWDXSA-N 410.353 2.929 30 40 HFEB N#Cc1cccc(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1 11775531 NQROBKPHDYYASZ-UHFFFAOYSA-N 415.379 2.870 30 40 HFEB N#Cc1c(SCC(=O)NCc2ccco2)nc(N2CCOCC2)c2c1CCCC2 20573692 XBAJLQOCCLTIHB-UHFFFAOYSA-N 412.515 2.670 30 40 HFEB CN(C)CCNc1oc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1C#N 36627773 HTDXHHLFZWKDMT-UHFFFAOYSA-N 417.535 2.751 30 40 HFEB Cc1noc(C)c1CN1CCN([C@H](C(=O)O)c2c[nH]c3ccc(OCC#N)cc23)CC1 40288124 FDDSYYVXZMHBRT-NRFANRHFSA-N 423.473 2.619 30 40 HFEB COc1ccc(CNc2oc(-c3cc(S(=O)(=O)N(C)C)c(C)o3)nc2C#N)cc1 40288170 OQYPVTBKGNWYCP-UHFFFAOYSA-N 416.459 2.986 30 40 HFEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCO)c(OC)c1 102931277 OKNLGICZWVUEEN-SELCWUDQSA-N 417.845 2.771 30 40 HFEB N#CCN1CCC[C@@H]1c1ccnc(Nc2nc(C(=O)NCc3ccccn3)cs2)n1 585293361 FMESORIFPPOGCD-QGZVFWFLSA-N 420.502 2.662 30 40 HFEB O=S(=O)(/N=C1\CCCCCN1)c1cccc(NS(=O)(=O)c2ccccc2)c1 13041663 DZOCNMZCNPPOHU-UHFFFAOYSA-N 407.517 2.738 30 40 HFEB Cc1nnc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c(C#N)c1C 24053049 FBOYGDOVRBIXBY-UHFFFAOYSA-N 407.499 2.629 30 40 HFEB Cc1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 101305736 ZADKYXICIOWJKQ-SCQYRGFBSA-N 418.515 2.978 30 40 HFEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccco2)c1 102861327 YVOADNUKMPHQEQ-WOOAAIBNSA-N 407.426 2.997 30 40 HFEB CCC(CC)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(OC)cc1 5201288 OHCPHPSIMRFATG-HFJCDAHVSA-N 424.588 2.771 30 40 HFEB CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/c2ccc3ncccc3c2)c1 5656549 DGNFFJUTAHVKIX-FYJGNVAPSA-N 413.528 2.806 30 40 HFEB Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)s1 6812771 HWSJJWGLJKQFOB-INIZCTEOSA-N 400.504 2.685 30 40 HFEB CS(=O)(=O)N[C@@H]1CCCN(C(=O)Nc2cccc(C#Cc3cccs3)c2)C1 40120232 AJSKMUFHKTWRMX-QGZVFWFLSA-N 403.529 2.693 30 40 HFEB N#Cc1ccc(N2CCCN(c3nc4cc([N+](=O)[O-])ccc4[nH]3)CC2)c([N+](=O)[O-])c1 97166111 MPICRUZCVABNGO-UHFFFAOYSA-N 407.390 2.968 30 40 HFEB COc1cc(Br)c(O)c(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1 408591145 RMYCFTDINYPPNL-WNHPLGESSA-N 417.259 2.550 30 40 HFEB O=C1OC2(C(=O)c3ccccc3C2=O)C(C(=O)c2cccc(Br)c2)=C1O 1068434 NVLYZYKEFWUFGG-UHFFFAOYSA-N 413.179 2.819 30 40 HFEB COC(=O)c1ccc(NC(=O)C[n+]2cc(-c3ccc(OC)cc3)n3c2CCC3)cc1 17209409 QLYDDPDYNLZLLS-UHFFFAOYSA-O 406.462 2.823 30 40 HFEB C=CCOc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2c1c(=O)n(C)c(=O)n2C 18208842 ZFRADEHVPXXWKF-GOSISDBHSA-N 421.497 2.849 30 40 HFEB COCCn1c(=O)/c(=C\c2cccc(Cl)c2)s/c1=C(/C#N)C(=O)c1ccccc1 103369853 YKIIAYBPCSXCJJ-XSRHVAFNSA-N 424.909 2.596 30 40 HFEB C=CCOc1cccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)c1 408602215 CRWSRZHDMBHWKS-UHFFFAOYSA-N 405.432 2.564 30 40 HFEB CCOC(=O)c1ccc(/N=C\[C@H]2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1 408755520 ODIIUJXMIMRLSW-SLCIXIPPSA-N 409.467 2.938 30 40 HFEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1N=Cc1cccc(I)c1 408918374 JSRVZBZGVHNOBG-WGGGBPLMSA-N 418.234 2.678 30 40 HFEB C=CCNC(=O)c1ccccc1NC(=O)[C@@H](CC)N(c1ccccc1)S(C)(=O)=O 13685854 HDQKDHISAJVFTN-LJQANCHMSA-N 415.515 2.786 30 40 HFEB C=CCN1C(=O)/C(=C\c2ccc(O[C@@H](C)C(=O)O)c(OCC)c2)C(O)=NC1=S 15012658 VRGCLWPDBPBRMM-KWJWQAOWSA-N 404.444 2.590 30 40 HFEB C[C@H](C(=O)Nc1ccc(C#N)cc1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 58161205 PDZKBJORSSFDLR-QIPHDZALSA-N 424.526 2.504 30 40 HFEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl 101060618 WQYPYONVBUROEM-KBUSKATCSA-N 423.741 2.724 30 40 HFEB Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1 102749756 HIPDGYQHFWKDNZ-WOOAAIBNSA-N 405.458 2.735 30 40 HFEB COc1ccc(N(CCCC(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)cc1 222600940 LAKFLWJORKYQDA-UHFFFAOYSA-N 401.488 2.946 30 40 HFEB O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@@H]1/C=N/c1ccccc1O 408740863 ISEDWKDFMMZOPO-DKSCHZSNSA-N 418.272 2.921 30 40 HFEB C=CCN1C(=O)/C(=c2/sc3nc(-c4ccccc4C)nn3c2=O)c2ccccc21 2396497 PMEOOLLMRAFAKP-ISLYRVAYSA-N 400.463 2.577 30 40 HFEB N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCc3ccccc3)CC2)cc1 12939609 UPOFLRPDELXIJL-UHFFFAOYSA-N 411.527 2.708 30 40 HFEB Cc1oc(-c2nc(C#N)c(NCCCN(C)C)o2)cc1S(=O)(=O)N1CCCCC1 40267787 OVACGORWHAZZNC-UHFFFAOYSA-N 421.523 2.653 30 40 HFEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1 101317608 KILDNONXOQANBS-HZRZVHCCSA-N 416.524 2.887 30 40 HFEB Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4cccnc4)n(CC(C)C)c3nc12 5100280 MVSRGZLRSQCZQT-NHFJDJAPSA-N 412.453 2.621 30 40 HFEB Cc1cc(C)c(C#N)c(S[C@H](C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)n1 5643109 YFCSLADTAJYYSG-CQSZACIVSA-N 418.544 2.940 30 40 HFEB C=C(CO)[C@@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@H]2C3=O)O1 13813085 ZJMLELXRQUXRIU-ORYQWCPZSA-N 410.422 2.676 30 40 HFEB biogenic COc1cccc(N2/C(=N/C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 17835462 ODPOGYDJSRJLEH-LGCYAQKOSA-N 408.545 2.877 30 40 HFEB N#C[C@@H](c1ccc2c(c1)OCO2)N1CCN([C@@H](C#N)c2ccc3c(c2)OCO3)CC1 19973733 MEILBWOCFJHMSA-ROUUACIJSA-N 404.426 2.591 30 40 HFEB N#Cc1c(F)cccc1-n1ccc(NC(=O)[C@@H]2CCN(Cc3ccccc3)C2=O)n1 1154042819 NHCQXRJZUMPUHR-INIZCTEOSA-N 403.417 2.870 30 40 HFEB CCOc1ccccc1[C@H]1C2=C(Nc3c1c(=O)[nH]c(=O)n3C)c1ccccc1C2=O 3646305 ARCUGRPSXCMWBC-INIZCTEOSA-N 401.422 2.637 30 40 HFEB C=CCNC(=O)C(=O)NCC(=O)Nc1ccccc1Sc1ccc(Cl)cc1 8156443 XPTGJUSASUTKOX-UHFFFAOYSA-N 403.891 2.848 30 40 HFEB C=CC(C)(C)[C@]12C=C(OC)C(=O)N3[C@H](C(C)C)C(=O)N[C@]31N(OC)c1ccccc12 72320097 KANZNGGFUBNDNY-YSZBQJHXSA-N 411.502 2.699 30 40 HFEB biogenic,in-vitro C=CCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cccc(OC)c21 100909726 LDTIQWHMTOCLPV-DQRAZIAOSA-N 407.451 2.621 30 40 HFEB C=CCOc1ccccc1/C=C1\SC(=S)N([C@@H](CCC(=O)O)C(=O)O)C1=O 4356866 XBQJAMZZRXJCPM-GVIGZQTCSA-N 407.469 2.771 30 40 HFEB C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1OC 4992978 LBLIDZHVGKRBHE-NTEUORMPSA-N 402.834 2.765 30 40 HFEB CC1(C)Cc2c(C#N)c(Nc3ccccc3)n3c(SCC(N)=O)nnc3c2CO1 5324128 KNRWEMVIPBNBQB-UHFFFAOYSA-N 408.487 2.773 30 40 HFEB CCN(CC)S(=O)(=O)c1ccc(C(=O)[C@@H](C#N)c2nc(O)c3ccccc3n2)cc1 9086801 BENIVSLBUBMVCH-QGZVFWFLSA-N 424.482 2.856 30 40 HFEB COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]nc(O)c32)cc([N+](=O)[O-])c1O 12348580 NEWNVWSAHCOGOL-CYBMUJFWSA-N 400.391 2.938 30 40 HFEB CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)c(C)c1 16741031 AKQFUYRMSNFJRT-TWWIOWFMSA-N 417.350 2.769 30 40 HFEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(N2CCOCC2)o1 408788128 BFLRPQQLBJLCMG-LJQANCHMSA-N 406.438 2.858 30 40 HFEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCc3ccccc3)nnc12 3599507 PKOQLCMAMJCFJA-UHFFFAOYSA-N 405.483 2.639 30 40 HFEB CSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(N3CCOCC3)cc1)C1=C(CCCC1=O)N2 28629476 BFCDCKVMNUHOJW-QGZVFWFLSA-N 424.526 2.893 30 40 HFEB C/C(=C\C(=O)C(F)(F)C(F)(F)C(F)(F)F)NNS(=O)(=O)c1ccccc1 409364746 YOYHOHXTVAYBMS-BQYQJAHWSA-N 408.295 2.775 30 40 HFEB Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)O[C@]3(C)[C@H]([N+](=O)[O-])CS(=O)(=O)[C@@H]23)cc1 4784679 IZDMXNTUZUAPBC-PLOVASNDSA-N 419.499 2.953 30 40 HFEB C#CCOc1c(Cl)cc(/C=C2/C(=O)N(C)C(=S)N2CC(=O)OC)cc1Cl 6169374 SSSYMGIRWGIXFR-JYRVWZFOSA-N 413.282 2.578 30 40 HFEB COc1cc([C@@H](C#N)N2CCN([C@@H](C#N)c3ccc(O)c(OC)c3)CC2)ccc1O 22923823 TZPRQEXHNOBZHJ-HDICACEKSA-N 408.458 2.562 30 40 HFEB biogenic C=CCN(c1ccc(C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1)S(C)(=O)=O 260826470 BFNYCWOFAULRNA-OAHLLOKOSA-N 416.499 2.901 30 40 HFEB N#Cc1cc(N2CCC(OCC#CCN3CCN(c4ccccc4)CC3)CC2)ccn1 1889149326 ZUNHXBRTYMOYLY-UHFFFAOYSA-N 415.541 2.764 30 40 HFEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H](C)O)cc1 5408969 YKIHWMYWEIXGIX-KUHUBIRLSA-N 409.438 2.741 30 40 HFEB COc1cccc(/C=C2\Oc3cc(OCC(=O)N[C@H](CO)C(C)C)ccc3C2=O)c1 8992272 GRJOXIGGPIDICP-ZRRZKUONSA-N 411.454 2.823 30 40 HFEB Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCN(c2ccccc2F)CC1 24962253 GOKALJPNLJETAR-UHFFFAOYSA-N 406.465 2.638 30 40 HFEB O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F 95915209 IIMHMXXKBCBRDS-JFOZHCFESA-N 422.478 2.809 30 40 HFEB