smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features N#Cc1c(CCCNC(=O)c2ccc(N3CCCC3=O)cc2)n[nH]c1N 12541480 NXAKJUYUTBRJIM-UHFFFAOYSA-N 352.398 1.353 30 40 FDEB C[C@](C#N)(NC(=O)CSc1n[nH]c(=O)n1Cc1ccccc1)C1CC1 14094687 DYVOQXNQLYQMHL-QGZVFWFLSA-N 357.439 1.520 30 40 FDEB CN(C)S(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1 5884425 YNMMYZOUGXWXGG-UHFFFAOYSA-N 365.436 1.609 30 40 FDEB O=S1(=O)CC[C@@H](N/N=C2\C(O)=Nc3ccc(Br)cc32)C1 16431026 PFGKBHRMPUAWNB-MRVPVSSYSA-N 358.217 1.532 30 40 FDEB CC(C)(C)OC(=O)N1CCC2(CC1)C[C@H](COS(C)(=O)=O)OC2=O 95951383 VUPYLPXHHKYHMB-LLVKDONJSA-N 363.432 1.295 30 40 FDEB C=C1C(=O)O[C@@H]2/C=C(\C)C[C@H](O)/C=C(\C)C[C@H](OC(=O)/C(=C\C)CO)[C@H]12 253399806 JZJVLLYTTWUPBF-LTSSOPOBSA-N 362.422 1.982 30 40 FDEB biogenic,in-vitro COC1(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)C(C)=CC(=O)C=C1C 16779563 WXSZAFFZDAXMNM-UHFFFAOYSA-N 352.368 1.691 30 40 FDEB O=C1Nc2ccccc2[C@@]1(O)CC(C[C@@]1(O)C(=O)Nc2ccccc21)=NO 5379464 YSKMOSQVNSSMMV-OALUTQOASA-N 367.361 1.277 30 40 FDEB N#Cc1cc2c([nH]c1=O)CCN(C(=O)c1cc(-c3cccs3)n[nH]1)C2 225683244 SCRZBKWVODDNIM-UHFFFAOYSA-N 351.391 1.897 30 40 FDEB N#Cc1ccc(C(=O)N2CC[C@H]3NC(=O)N(c4ccccc4)C(=O)[C@H]32)cc1 4260635 QRJHLOAWVGETFY-SJORKVTESA-N 360.373 1.898 30 40 FDEB biogenic,in-vitro C=CCNC(=O)NC(=O)COc1ccccc1S(=O)(=O)C(F)(F)F 58180238 CGRICLABDRIRDT-UHFFFAOYSA-N 366.317 1.371 30 40 FDEB COc1ccccc1N1/C(=N\C(=O)C2CC2)S[C@@H]2CS(=O)(=O)C[C@H]21 101306938 QGJAZHFBUOXYFR-WWEKPDJXSA-N 366.464 1.707 30 40 FDEB C[C@]1(c2ccsc2)NC(=O)N(C[C@H](O)COc2ccc(C#N)cc2)C1=O 58177610 PDRXGVIHGXVRRN-KBXCAEBGSA-N 371.418 1.827 30 40 FDEB C=CCN1C(=O)c2ccc(C(=O)OCC(=O)N[C@@H](C)CCC)cc2C1=O 3522617 SHHIMKHQZGGYCH-LBPRGKRZSA-N 358.394 1.930 30 40 FDEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c(O)c([N+](=O)[O-])c1 409145317 OFPNBJOCHQUVFV-RPKHUMDUSA-N 371.349 1.840 30 40 FDEB O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccccn1)c1ccco1 9012113 RSVWHFPQQHQRPG-HNNXBMFYSA-N 358.350 1.262 30 40 FDEB C[C@@H]1CN(C(=O)CO/N=C(/N)c2cccc(CN3CCCCC3)c2)CCO1 84715074 PZKCMWZSPKIUJC-MRXNPFEDSA-N 374.485 1.557 30 40 FDEB COc1ccccc1N1C(=O)NC(=O)[C@@H](/C=N\Cc2ccccn2)C1=O 408537333 VIPWOKPKJSFPTI-LPXFMOJISA-N 352.350 1.560 30 40 FDEB O=C(C[C@H]1SC(=O)NC1=O)O/N=C1\NC(=O)/C(=C\c2ccco2)S1 32597671 RSWGEAYNNXNZFB-RXLGXGPVSA-N 367.364 1.039 30 40 FDEB N#Cc1nccnc1O[C@H]1CCCN(C(=O)[C@H]2Cc3ccccc3CO2)C1 225488045 KRSBUOKICOJQOX-FUHWJXTLSA-N 364.405 1.860 30 40 FDEB COc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 242701553 WICWUDVVBHZUFC-CPUCHLNUSA-N 369.439 1.668 30 40 FDEB N#Cc1cc(N2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)ccn1 1776009817 SAFMBJHCEPLICK-UHFFFAOYSA-N 374.330 1.736 30 40 FDEB O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2)C1CC1 101309703 JEMRGHJNCSVPJX-HMGLTBOMSA-N 354.497 1.682 30 40 FDEB C=CCNC(=O)[C@@H](C#N)c1nnc(N2CCOCC2)n1-c1ccccc1 95455120 GENOHHPYYMMBFM-HNNXBMFYSA-N 352.398 1.013 30 40 FDEB CS(=O)(=O)NCCc1ccc(C(=O)COc2cccc(C#N)c2)s1 48231438 BFIWROXPVQGUQC-UHFFFAOYSA-N 364.448 1.973 30 40 FDEB CCN(C)[C@@H]1COC2(CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1 96220820 LGDUAUAXZPWKLW-INIZCTEOSA-N 363.483 1.822 30 40 FDEB C=CCN1C(=O)C(=O)N(CC(=O)N2CC[C@@H](C)Sc3ccccc32)C1=O 5806598 PZVSBXDMVFMYBK-GFCCVEGCSA-N 373.434 1.881 30 40 FDEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@H]2c1cccc([N+](=O)[O-])c1 35824126 CFUJJKPIHVSIKF-MURWCNHISA-N 358.350 1.851 30 40 FDEB Cn1cnc2c(N3C[C@H]4CN(C(=O)c5cccc(C#N)c5)C[C@@H]4C3)ncnc21 1888897221 UJNHQYUFAFKSNS-HOTGVXAUSA-N 373.420 1.443 30 40 FDEB CCc1nnc2ccc(N3C[C@@H]4CN(c5cc(C#N)ccn5)C[C@@H]4C3)nn12 1888897764 HPTOCIKALBIOSV-GASCZTMLSA-N 360.425 1.526 30 40 FDEB CCCS(=O)(=O)N1CCC(=NOCC(=O)NC2CCCCC2)CC1 32935615 AEEZPNIXEDGVCJ-UHFFFAOYSA-N 359.492 1.644 30 40 FDEB Cc1nc2c(C(N)=O)ncn2c(C)c1CCC(=O)Nc1cccc(C#N)c1 10895349 OBDLHHCCNQUWMD-UHFFFAOYSA-N 362.393 1.888 30 40 FDEB C=CCSc1nnc(NC(=O)[C@H]2CCCN2S(=O)(=O)CC)s1 49605853 JZGIRWUIOXQNEI-SECBINFHSA-N 362.502 1.569 30 40 FDEB CCn1c(N/N=C(/C)c2ccc(OC)cc2)nc2c1c(=O)n(C)c(=O)n2C 4816249 DPCNSFTWMNGIMR-JAIQZWGSSA-N 370.413 1.298 30 40 FDEB O=C1OC2(C(=O)c3ccccc3C2=O)C(C(=O)c2ccc(O)cc2)=C1O 66088207 PJOHMQCPWLTTGS-UHFFFAOYSA-N 350.282 1.762 30 40 FDEB S=C(N/N=C\c1ccc2c(c1)OCO2)N/N=C/c1ccc2c(c1)OCO2 33707594 JSJJJQZUCHRWIY-CLLFQMGYSA-N 370.390 1.976 30 40 FDEB C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](O)/C=C\[C@](C)(O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12 85926909 QUQPZVOBOIBITF-QRADOKTJSA-N 362.422 1.980 30 40 FDEB COc1cc(C(=O)N2CC[C@]3(CC(=O)N(c4cccc(C#N)c4)C3)C2)on1 1565549908 IWVOUIGWJRJANM-IBGZPJMESA-N 366.377 1.824 30 40 FDEB C=CCNC(=O)CSc1nc(CN2CCOCC2)nc2ccccc12 40024544 OFEDVFVMRQJJPD-UHFFFAOYSA-N 358.467 1.856 30 40 FDEB N#Cc1c(NC(=O)CN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)sc2c1CCC2 102888511 KYKBOCZSENSMQX-NXPNQGMMSA-N 367.430 1.854 30 40 FDEB C=CCOC(=O)C1=C(N)OC(C)=C(C(=O)OC)[C@]12C(=O)Nc1ccccc12 2490475 CAMOTDRESBQCBY-IBGZPJMESA-N 370.361 1.253 30 40 FDEB CO/N=C(/C(=O)O)c1csc(NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)n1 21991787 GGQBZAQDZRIQNC-BNBQOADQSA-N 372.403 1.430 30 40 FDEB COc1ccc(CCN2/C(=N\C(C)=O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 101302835 CMJQRWSAPIUJLT-FDZCQIIBSA-N 368.480 1.355 30 40 FDEB Cc1cc(C)cc(N2/C(=N\C(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 101309389 QFBPCCLPDCUFEK-HJUNTIBCSA-N 363.464 1.819 30 40 FDEB Cc1ccc(NC[C@]2(/N=C\c3ccccc3)O[C@@H](CO)[C@@H](O)[C@H]2O)cc1 102859434 ZNMOICNZBWEVDS-JASAPVBRSA-N 356.422 1.335 30 40 FDEB C[C@H](OC(=O)c1ccc(CNC(N)=O)cc1)C(=O)Nc1ccccc1C#N 25679771 GLBVZPSUMCQFMM-LBPRGKRZSA-N 366.377 1.911 30 40 FDEB CCCCCCC[C@]1(C)NC(=O)N(Cc2nc(N)nc(N(C)C)n2)C1=O 48520878 XOHKYJDSIAKGKA-KRWDZBQOSA-N 363.466 1.691 30 40 FDEB COC(=O)C1(C(=O)OC)[C@@H](c2ccccc2Cl)[C@@]1(C#N)C(=O)OC 18190151 NRWMPQWFNIMESQ-NHYWBVRUSA-N 351.742 1.453 30 40 FDEB N#Cc1ccc(Oc2cccc(C(=O)NCC(=O)N3CCOCC3)c2)cc1 95463798 GZFIQYGHUUINDZ-UHFFFAOYSA-N 365.389 1.939 30 40 FDEB C=CCNC(=O)[C@@H]1CC(=O)N(CCOC)[C@H]1c1ccc(OC)c(OC)c1 257205752 BALQXXAXTRZVSI-KDOFPFPSSA-N 362.426 1.542 30 40 FDEB Cc1cc(C#N)nc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1 586944757 UHDPPJBXXXCINV-UHFFFAOYSA-N 360.395 1.470 30 40 FDEB CCc1cc(N2CCC(OCC#CCN3CCN(C)CC3)CC2)ncn1 1888842743 NAPSCCLYCRFGGP-UHFFFAOYSA-N 357.502 1.275 30 40 FDEB CC1(C)OB([C@H]2CCN(C(=O)N3CCN(C4CC4)[C@@H](C#N)C3)C2)OC1(C)C 1776007529 JRFRHDQUAKKKLK-HOCLYGCPSA-N 374.294 1.947 30 40 FDEB COC(=O)C1=C(C(=O)c2ccco2)[C@H](c2cccs2)n2nnnc2N1 10232503 BPZJJFKRLPQGMO-LBPRGKRZSA-N 357.351 1.653 30 40 FDEB C=CCN1/C(=N\C(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101225073 QVDPCKSXASPOSA-GGNAOWBESA-N 368.455 1.651 30 40 FDEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 101317372 DEPOTKSHTJPHDF-DDGKQPTKSA-N 374.871 1.588 30 40 FDEB C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCc1ccc(C#N)cc1 5290123 JLJGDZIOATUBFU-LBPRGKRZSA-N 369.402 1.729 30 40 FDEB CN(C)CCCNC(=O)C(=O)Nc1sc2c(c1C#N)CC(C)(C)OC2 6719708 JLOYCCHJMHLOSN-UHFFFAOYSA-N 364.471 1.477 30 40 FDEB Cc1ccc(CN(C)C(=O)Cn2cc([N+](=O)[O-])cc(C#N)c2=O)c(C)c1 19230312 HOKAEPCXVZJHSB-UHFFFAOYSA-N 354.366 1.904 30 40 FDEB CCN(C(=O)[C@@H](C)OC(=O)c1ccc(C#N)cc1)[C@H]1CCS(=O)(=O)C1 15706767 YCBXECGGPWUAKB-DOMZBBRYSA-N 364.423 1.139 30 40 FDEB COc1ccc(NC(C)=O)c(NC(=O)CSc2ncc(C#N)c(N)n2)c1 7461996 ZGAZZSYCAKFMBZ-UHFFFAOYSA-N 372.410 1.628 30 40 FDEB O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccccc1)c1ccco1 9437087 RXFOTMPAOHAGHK-INIZCTEOSA-N 357.362 1.867 30 40 FDEB C=CCn1c(COc2ccccc2)nnc1SCC(=O)N1CCOCC1 32579553 ZRBYJEKNBWWXOS-UHFFFAOYSA-N 374.466 1.994 30 40 FDEB Cc1ccc(S(=O)(=O)/N=C(\O)CS[C@H]2CCS(=O)(=O)C2)cc1 48421827 AIEHGJXEGMKNBC-NSHDSACASA-N 363.482 1.561 30 40 FDEB Cc1nnc2ccc(N3C[C@H]4CN(C(=O)c5cccc(C#N)c5)C[C@H]4C3)nn12 1888897186 IZHKISQVGJHAHC-CALCHBBNSA-N 373.420 1.513 30 40 FDEB CC(C)NC(=O)c1c2c(nn1C)CO[C@@H](CNC(=O)C1(C#N)CCCC1)C2 1565546893 BBYWFYMATJWNGG-CYBMUJFWSA-N 373.457 1.200 30 40 FDEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(C)cccc1C 101309993 IQHOIKXLRSJZMY-OCWZUINPSA-N 368.480 1.551 30 40 FDEB Cn1c(=O)c2c(nc(Cl)n2CCOc2ccc(C#N)cc2)n(C)c1=O 21946261 KYZCMLRFAPDBQN-UHFFFAOYSA-N 359.773 1.038 30 40 FDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(Br)cc2)[C@@]1(C#N)C(=O)O 218201039 FXRSRHPQFTZITO-DMDPSCGWSA-N 358.213 1.944 30 40 FDEB N#Cc1ccc(CN2CCC[C@@](O)(CC(N)=O)C2)c(Br)c1 591644297 IFXNLJZKMMWJCO-OAHLLOKOSA-N 352.232 1.523 30 40 FDEB C#CCNS(=O)(=O)c1cccc(C(=O)N[C@H]2COc3ccccc3C2)c1 53044775 LOKUQLLVFISZKV-MRXNPFEDSA-N 370.430 1.332 30 40 FDEB C=CCNC(=O)NC(=O)CN1CCCC[C@@H]1CNC(=O)OC(C)(C)C 58192098 ATYWAOXGEXHQFA-CYBMUJFWSA-N 354.451 1.377 30 40 FDEB Cc1nn(CC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)c(=O)c(C#N)c1C 8251592 OWOCATPGKVPPQS-UHFFFAOYSA-N 353.382 1.179 30 40 FDEB C#CCOc1c(Cl)cc([C@@H]2NC(=O)NC(C)=C2C(N)=O)cc1OCC 408821565 IXPGHLPBYMDCMU-AWEZNQCLSA-N 363.801 1.864 30 40 FDEB CCCCCCCCN(CCOCCOCCO)C(=O)/C=C\C(=O)O 100924200 JJSBNIMFZVIBOW-HJWRWDBZSA-N 359.463 1.842 30 40 FDEB COC(=O)C1=C(C(C)=O)[C@@H](c2ccc(OC)c(OC)c2)N2NN=NC2=N1 1417455 RKGRDZVWXTWPKC-CQSZACIVSA-N 359.342 1.318 30 40 FDEB N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 6659226 PCIKGKFQFOBTCD-WWTZIWLLSA-N 367.427 1.336 30 40 FDEB C=CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H]2c2ncc[nH]2)cc1 95458565 DHBLATKWZBFJFY-OAHLLOKOSA-N 360.439 1.851 30 40 FDEB OC[C@]1(F)CCN(/C(O)=N/C[C@H]2CN(Cc3ccccc3)CCCO2)C1 328776748 SSAVCCVYGSVWJT-HKUYNNGSSA-N 365.449 1.598 30 40 FDEB CC(C)C(=O)Nc1nnc(S(=O)(=O)Nc2ccc(CC#N)cc2)s1 224241137 VMGBFEZEIWIJIA-UHFFFAOYSA-N 365.440 1.999 30 40 FDEB C[C@H](Oc1ccccc1)C(=O)NCC#CCOc1ccccc1C(N)=O 85558771 OLTQSJIUAAAODM-HNNXBMFYSA-N 352.390 1.751 30 40 FDEB COC[C@@]1(C(N)=O)CCCN1Cc1ccc(C#N)cc1Br 591647529 QRMLLBHAFIMUMZ-OAHLLOKOSA-N 352.232 1.787 30 40 FDEB CCOC(=O)c1cccc(NC(=O)CSc2ncc(C#N)c(N)n2)c1 5007983 ZTSRLFNDKRJQFQ-UHFFFAOYSA-N 357.395 1.838 30 40 FDEB C=CCc1c(C)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]c1=O 13611862 LPHDHYMQUDQMOG-UHFFFAOYSA-N 368.437 1.858 30 40 FDEB COc1cc(NCCC/N=C(\N)N/C(N)=N\C(C)C)c2ncccc2c1 1685365 UMSLJNOLXQPSEV-UHFFFAOYSA-N 357.462 1.673 30 40 FDEB N#Cc1ccccc1NC(=O)C(=O)NCC1CCN([C@H]2CCSC2)CC1 225574780 UNRIYIJAKMXXPN-INIZCTEOSA-N 372.494 1.830 30 40 FDEB C=CCNC(=O)c1ccc(C)c(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1 6739173 AXZRPJKILZMZFP-ZIAGYGMSSA-N 365.480 1.591 30 40 FDEB COC(=O)c1cc(C#N)c(=O)n(CC(=O)N(C)Cc2ccccc2C)c1 25963854 HCSTVCSLZRETRD-UHFFFAOYSA-N 353.378 1.474 30 40 FDEB CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 5325405 QEQGMMLFPOYAEU-UICBKRPASA-N 366.508 1.982 30 40 FDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl 5306012 HTPSJVGUTKSDNQ-ZHNYTEGSSA-N 358.872 1.957 30 40 FDEB COc1ccc(N2/C(=N/C(C)=O)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1 5375430 WTTWSNJTLGTVOM-DOJSCEOXSA-N 370.452 1.325 30 40 FDEB C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(Cc2cccc(C#N)c2)C1=O 9644990 FRTQEEGLQTULFF-IBGZPJMESA-N 373.376 1.501 30 40 FDEB COC(=O)COc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1OC 409097985 ONHBMZVJMLOCFO-GIJQJNRQSA-N 360.326 1.996 30 40 FDEB CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F 32634797 AGGOKAOSZMRITQ-LWPKIGSASA-N 360.407 1.976 30 40 FDEB N#Cc1nccnc1O[C@H]1CCCN(C(=O)Cc2ccc3c(c2)OCO3)C1 225485689 DNRIMRQHHNIVJD-AWEZNQCLSA-N 366.377 1.689 30 40 FDEB O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1)C1CC1 101306545 MHGVJSIPDOXMGH-FZJVYVCZSA-N 350.465 1.694 30 40 FDEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)CN1CCSC1=O 7880844 FIJOBNLENOMJNL-UHFFFAOYSA-N 353.787 1.862 30 40 FDEB N#C[C@@H](C1=NS(=O)(=O)c2ccccc21)c1nc2ccccc2c(=O)[nH]1 6161432 HKSSWSGBYXFWHJ-LBPRGKRZSA-N 350.359 1.722 30 40 FDEB C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)NC2(C#N)CCCCC2)C1=O 7019225 JMMAXHYWJBJWCG-SFHVURJKSA-N 354.410 1.796 30 40 FDEB C=CCNc1nc(C(=O)O[C@H](C)C(=O)Nc2ncnc3nc[nH]c23)cs1 9447610 NOJVLKHXIUVIKU-MRVPVSSYSA-N 373.398 1.591 30 40 FDEB O=S(=O)(Cc1cc(-c2ccccc2)no1)/N=C(\O)[C@@H]1COCCO1 71844001 KEKYJRZWTVUBSD-AWEZNQCLSA-N 352.368 1.543 30 40 FDEB C#CCN(C[C@H]1CCCO1)C(=O)NCC[S@](=O)c1ccccc1F 72294288 KHSKEFABVHRVBK-JBEBIEQOSA-N 352.431 1.757 30 40 FDEB N#CC1(CCCN2CCCN(CC(=O)N3CCCC3)CC2)CCOCC1 619620095 OXLVCDNMDZSXTG-UHFFFAOYSA-N 362.518 1.717 30 40 FDEB CN1C[C@H](COc2ccc(C#N)cn2)CC12CN(Cc1cnn(C)c1)C2 585093855 JWXTYFVPOVOULL-MRXNPFEDSA-N 352.442 1.272 30 40 FDEB C=CCN1/C(=N/C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 15894382 HTTYIMQAUVHCCW-HJPHCXOUSA-N 366.464 1.348 30 40 FDEB C=CCn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O 4249248 RCHJQCPYRFRCPW-UHFFFAOYSA-N 351.410 1.493 30 40 FDEB C=CCn1c(SCc2cc(=O)n(C)c(=O)n2C)nnc1-c1ccoc1C 11382512 VEJJXYIRGADONS-UHFFFAOYSA-N 373.438 1.722 30 40 FDEB C=CCn1c(=O)c2c(nc3n2C[C@@H](C)CN3Cc2ccccc2)n(C)c1=O 4249317 NIBNFDNRFDBJOY-AWEZNQCLSA-N 365.437 1.739 30 40 FDEB COC(=O)COc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc1 409178323 GOJCQLFFFJLAHD-PIFTUUDFSA-N 368.389 1.770 30 40 FDEB CCc1ccc(S(=O)(=O)N2CC[C@H](Oc3nccnc3C#N)C2)s1 225804760 MNZBUWVLPWBTRP-NSHDSACASA-N 364.452 1.814 30 40 FDEB C=CCN(C(=O)Nc1ccc(OCCOC)nc1)[C@H]1CCS(=O)(=O)C1 95964340 XCURMALEESRTQF-AWEZNQCLSA-N 369.443 1.314 30 40 FDEB N#CCCN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 25221192 PJFXDVOSHQZCKX-UHFFFAOYSA-N 358.261 1.669 30 40 FDEB O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1)C1CC1 101314209 IOHMKOAQXSLQSY-HJUNTIBCSA-N 368.455 1.833 30 40 FDEB C[C@]12[C@@H]([C@@H]3C=C[C@@]1(C)n1c(=O)n(-c4ccccc4)c(=O)n13)[C@@]1(C)O[C@]21C 104285166 QISZJRBZRTYOQY-UICCJIPDSA-N 351.406 1.824 30 40 FDEB N#Cc1nc(N)n(Cc2nc(N)nc(Nc3ccc(Cl)cc3)n2)c1C#N 12734239 ZKHMOWKGHZMCNW-UHFFFAOYSA-N 366.776 1.421 30 40 FDEB Cc1nnc(=O)[nH]c1N/N=C/c1ccccc1I 3946832 JIPQWCIMWMSIHS-AWNIVKPZSA-N 355.139 1.524 30 40 FDEB NC1=N/C(=N\c2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc21 13598226 KZGPMXBCORQUKG-UHFFFAOYSA-N 370.434 1.505 30 40 FDEB C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(C)C)N[C@@]21C(=O)Nc2ccc(F)cc21 15972510 KKLGMHMENFHEAW-BKEDOTJMSA-N 357.385 1.388 30 40 FDEB C=CCN(C(=O)CCn1nc(O)ccc1=O)c1nc2c(s1)CCCC2 32674267 GTDYQJQSUVREGS-UHFFFAOYSA-N 360.439 1.894 30 40 FDEB Cn1ncc(C(=O)O)c1C(=O)Nc1c(C#N)cnn1-c1ccc(F)cc1 36615493 NFWDUDVJMOEOFS-UHFFFAOYSA-N 354.301 1.567 30 40 FDEB CC1(C)O[C@H]2[C@@H](OS(C)(=O)=O)[C@H](COC(=O)c3ccccc3)O[C@@H]2O1 5665167 YPOXCDUGHSMFKA-PWNZVWSESA-N 372.395 1.065 30 40 FDEB Cn1cc(-c2cnc(OC3CCN(c4nccnc4C#N)CC3)nc2)cn1 1889149458 MSCRFUJOWDJNIK-UHFFFAOYSA-N 362.397 1.587 30 40 FDEB CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](C)C2)[C@@]12C(=O)Nc1ccccc12 8559944 JIDXKTIBOOJWEO-WVDJIFEKSA-N 368.389 1.893 30 40 FDEB COc1cccc(N2/C(=N/C(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@H]32)c1 5246972 XIUIXJYRWHLOGJ-OJVXUPTESA-N 365.436 1.210 30 40 FDEB CC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)OCC#N)cc1 9789641 RYSCZXBNVDFDHT-HNNXBMFYSA-N 350.396 1.499 30 40 FDEB C=C1C(=O)O[C@H]2[C@@H]1[C@@H](O)[C@H]1C(C)=CC(=O)C1=C(C)[C@H]2OC(=O)C=C(C)C 253388405 SNZHVLUQMJWWPN-HZZCBIDNSA-N 358.390 1.798 30 40 FDEB biogenic,in-vitro N#Cc1cccc(N2C[C@@]3(CCN(C(=O)[C@@H]4[C@H]5COC[C@H]54)C3)CC2=O)c1 1565550242 VLJDGQHVSQYXPZ-QXOCSCLMSA-N 351.406 1.406 30 40 FDEB N#Cc1ccc(N2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cn1 786555435 RZCBBQAMBIRGEH-UHFFFAOYSA-N 374.330 1.736 30 40 FDEB C=CCn1c(N/N=C(\C)c2ccc(OC)cc2)nc2c1c(=O)[nH]c(=O)n2C 13286753 BAFMYNRXUPGSAL-SRZZPIQSSA-N 368.397 1.454 30 40 FDEB C=C1C(=O)O[C@@H]2[C@@H](OC(=O)C=C(C)C)C(C)=C3C(=O)C=C(C)[C@@H]3[C@@H](O)[C@@H]12 35458496 SNZHVLUQMJWWPN-DZRGKWQISA-N 358.390 1.798 30 40 FDEB biogenic,in-vitro COC(=O)/C(=N\Nc1nc(S)nn1N)[C@H](C#N)c1ccc(Cl)cc1 5722382 FZYJCFPBQINUDU-HXOGEXJKSA-N 365.806 1.182 30 40 FDEB N#Cc1cc(Br)cnc1N1CCO[C@H](C(=O)N2CCCC2)C1 1889099234 ZJDIEZPZWABMKI-ZDUSSCGKSA-N 365.231 1.543 30 40 FDEB Cc1cc(N(C)C)nc(N2CCN(c3nc4c(cc3C#N)CCC4)CC2)n1 1889110047 PZEBZWVSCQURNH-UHFFFAOYSA-N 363.469 1.933 30 40 FDEB COC(=O)c1ccc([C@H]2c3cnn(C(C)C)c3NC(=O)[C@H]2[N+](=O)[O-])cc1 100254779 VLWLYMRUWOVZSN-KBPBESRZSA-N 358.354 1.980 30 40 FDEB CN(C)c1ccc([C@H]2C3=C(CCCC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)cc1 17950791 OBVXEECJIGGTKD-AWEZNQCLSA-N 352.394 1.694 30 40 FDEB Cc1nn(C)c(C)c1C(=O)C(=O)OCC(=O)N(C)C1(C#N)CCCCC1 12749367 YALITNDCURPYBQ-UHFFFAOYSA-N 360.414 1.448 30 40 FDEB O=C(O)COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 222372052 HMOZAQDHNBHCEI-NRSZQIATSA-N 366.373 1.537 30 40 FDEB N#Cc1nccnc1O[C@H]1CCCN(S(=O)(=O)CCC(F)(F)F)C1 225491870 UVSUUTMRXVGNHS-JTQLQIEISA-N 364.349 1.474 30 40 FDEB C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)CO 11592559 JYGXADMDTFJGBT-IJKQGUKSSA-N 362.466 1.782 30 40 FDEB in-vitro C=CCNC(=O)C1CCN(S(=O)(=O)c2cc(OC)ccc2OC)CC1 4501636 PSJRKYNTYNQUGI-UHFFFAOYSA-N 368.455 1.407 30 40 FDEB C[C@]1(c2ccccc2F)NC(=O)N(CC(=O)NC2(C#N)CCCC2)C1=O 58184464 XMRPDKWRCKJUKH-QGZVFWFLSA-N 358.373 1.545 30 40 FDEB Cc1nn(CC(=O)N2CCO[C@H](c3ccc(F)cc3)C2)c(=O)c(C#N)c1C 53594914 GUAWJFIIWQZNBD-KRWDZBQOSA-N 370.384 1.471 30 40 FDEB N#Cc1c2c(n(C[C@H]3CCCO3)c1NC(=O)CN1CCOCC1)CCCC2 29692562 YFJYEXRPXOHMJO-OAHLLOKOSA-N 372.469 1.688 30 40 FDEB COC(=O)C/C(=N/Nc1nc2sc(C)c(C)c2c(=O)[nH]1)C(=O)OC 4136706 QYYZEYQEAMSOEQ-IUXPMGMMSA-N 352.372 1.105 30 40 FDEB O=C(O)CCNC(=O)C[C@@H]1S/C(=N/N=C/C=C/c2ccccc2)NC1=O 4304701 RHFIQFYSCHARNQ-GNHDWXELSA-N 374.422 1.254 30 40 FDEB O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2 408724077 DSAQDDQUFGZPIQ-OPFRDODUSA-N 369.333 1.855 30 40 FDEB N#Cc1ccc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc1 25196878 JTXOZAUOEWLRDX-BQYQJAHWSA-N 352.438 1.338 30 40 FDEB CCOc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCN2CCOCC2)cc1 4170667 ARJYOTOSBMOVJJ-GOSISDBHSA-N 374.437 1.702 30 40 FDEB Cc1ccc(C(=O)NC2CC2)cc1/N=C1\N[C@H]2CS(=O)(=O)C[C@@H]2S1 33315000 UCDVBXVHPCBRHM-KBPBESRZSA-N 365.480 1.377 30 40 FDEB C=CCSc1ccccc1NC(=O)CN1C(=O)C(=O)N(C2CC2)C1=O 32739595 AJEZRPZAESAZNJ-UHFFFAOYSA-N 359.407 1.856 30 40 FDEB COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@H]1c1ccccc1F 10339285 NVXXGVNAUCYYIU-OAHLLOKOSA-N 370.380 1.789 30 40 FDEB CN(C)S(=O)(=O)c1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1 5601853 AQEMKCKARBSZAP-UHFFFAOYSA-N 365.436 1.609 30 40 FDEB CC(C)N(C)S(=O)(=O)c1ccc(C(=O)N2CCOC[C@@H]2C#N)cc1 76042341 QOEBUXDWPQEEPO-AWEZNQCLSA-N 351.428 1.080 30 40 FDEB CCOC(=O)CCc1c(C)nc(/N=C(\N)Nc2ccccc2C)[nH]c1=O 20555690 DHVHBDNSTMIFQN-UHFFFAOYSA-N 357.414 1.941 30 40 FDEB C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](O)CC(=O)[C@@]3(C)[C@@H](OC(=O)C=C(C)C)[C@H]12 523042312 ZALNJQAQOOHSKK-MXZWVSCCSA-N 362.422 1.958 30 40 FDEB biogenic,in-vitro CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(OC)cc1 32508366 XHKAKKYORIIILL-QLXQBBHQSA-N 368.480 1.702 30 40 FDEB Cc1ccc(N2CCC[C@H](/N=C(/O)N3CC[C@@H](c4nc(C)no4)C3)C2)nn1 329142601 VCOOEOWNZVXSOG-CABCVRRESA-N 371.445 1.849 30 40 FDEB CN(C1CN(c2nccnc2C#N)C1)S(=O)(=O)c1cc(F)cc(F)c1 1775973770 SVBJAQDMWVKXGF-UHFFFAOYSA-N 365.365 1.136 30 40 FDEB Cc1cn([C@@H]2C[C@H]3O[P@@](=O)(C(C)(C)C#N)OC[C@@H]3O2)c(=O)[nH]c1=O 5518354 KWDXMQXKUMLXSS-CMKZLGCRSA-N 355.287 1.043 30 40 FDEB C=CCN(C)S(=O)(=O)c1ccc(NCC(=O)NCC(F)(F)F)cc1 55863293 LBRXYZPKLKVJQH-UHFFFAOYSA-N 365.377 1.584 30 40 FDEB CO[C@H]1OC[C@H]2OC(C)(C)O[C@@H]2[C@H]1OS(=O)(=O)c1ccc(C)cc1 4789794 KTMSTUJYKUUYGJ-BARDWOONSA-N 358.412 1.592 30 40 FDEB CCc1ccc(OC[C@H](O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)cc1 12974886 XCZYGTLLYGAGPD-MRXNPFEDSA-N 355.394 1.219 30 40 FDEB O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N\NC(=S)NCc1ccccc1 7013316 WHVNXQNEBVZMCK-UHFFFAOYSA-N 355.379 1.915 30 40 FDEB CC(C)[C@@H](N)C(=O)N[C@@H](/C(O)=N/S(=O)(=O)c1ccc(N)cc1)C(C)C 31769664 HVIIIZLDYUDMFW-ZIAGYGMSSA-N 370.475 1.038 30 40 FDEB C#CCN1CCCN(C(=O)c2cc(C3CC3)nc3c2c(C)nn3C)CC1 583652045 YYMXLLFSULCJPT-UHFFFAOYSA-N 351.454 1.935 30 40 FDEB Cc1cc(N2CCC([C@@H](C)NC(=O)Cc3nonc3C)CC2)c(C#N)cn1 1615611576 MXFQAYNCZDANQE-CYBMUJFWSA-N 368.441 1.917 30 40 FDEB Cn1ccnc1[C@@H](O)C1CCN(Cc2cnc3ccc(C#N)cn23)CC1 93454618 ZLJRMUTURAWGAL-SFHVURJKSA-N 350.426 1.885 30 40 FDEB Cn1cc(C(=O)NC2CC3(CCN(C(=O)C4(C#N)CCCC4)C3)C2)cn1 1565552609 PFEVJGMOLJMFFS-UHFFFAOYSA-N 355.442 1.615 30 40 FDEB CC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)N(CCC#N)CCC#N 57322591 MUFGHBJWCLOGNV-GHRIWEEISA-N 368.393 1.363 30 40 FDEB N#CCc1ccccc1CC(=O)N1CCC([C@@H]2CC[C@H](C(N)=O)O2)CC1 1775957909 SDNNLEFMCZSHGZ-ZWKOTPCHSA-N 355.438 1.567 30 40 FDEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@@H]2c1ccc(O)c(OC)c1 4101495 FGKBLERAPKPTHT-ZYSBLVPFSA-N 359.378 1.657 30 40 FDEB CCC[C@@H]1[C@@H](c2ccc(OC)cc2)C(C#N)(C#N)[C@]2(C#N)C[C@]1(O)NC2=O 100713380 YLKIZWGGFIUOGY-ZTRFORPCSA-N 364.405 1.961 30 40 FDEB C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CN 21301244 DNFOKYWFIILBGS-ZPOLXVRWSA-N 359.466 1.956 30 40 FDEB C/C(C[C@H](C[N+](=O)[O-])c1ccccc1)=N\c1nnc(S(N)(=O)=O)s1 100090722 ALHKUPZWHAVIBW-BTAWCLGRSA-N 369.428 1.729 30 40 FDEB N#Cc1cc(S(=O)(=O)NCC(=O)NCCc2ccccc2)ccc1F 78489490 PTHLSUCQHWHZCW-UHFFFAOYSA-N 361.398 1.335 30 40 FDEB N#CCSc1nnc(NC(=O)CCSc2nnc(N)s2)s1 80338720 OBCWHXSDIJXIDE-UHFFFAOYSA-N 359.487 1.708 30 40 FDEB CCc1nc(C#N)cc(N2CCC([C@@H]3CC[C@H](C(=O)N(C)C)O3)CC2)n1 1775957765 MCVGGJOMTDRKSO-JKSUJKDBSA-N 357.458 1.763 30 40 FDEB Cc1nc(N2CCOCC2)cc(N2CCN(c3cccnc3C#N)CC2)n1 1889111377 GJMYYDPKSXXQRU-UHFFFAOYSA-N 365.441 1.215 30 40 FDEB CCN=c1nc(N2CCN(c3nc4sccn4c3C#N)CC2)cc[nH]1 2086887079 YNKWZDNXNZPIDR-UHFFFAOYSA-N 354.443 1.238 30 40 FDEB C=CCN1/C(=N/C(=O)CCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 5204558 IIEDWVBYPNEZPQ-WTIYMYMHSA-N 364.492 1.902 30 40 FDEB COc1ccc(/C(O)=N/S(=O)(=O)c2ncccc2C(=O)N(C)C)cc1 40145350 IAACVNPMYQQTOO-UHFFFAOYSA-N 363.395 1.486 30 40 FDEB C=CCN1C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)C(=O)NC1=S 1203125 BZBOOJBSTFGFBM-YRNVUSSQSA-N 362.407 1.525 30 40 FDEB C=CC/N=C1\S/C(=C/N(C)C)C(=O)N1S(=O)(=O)c1ccccc1 2687816 WUDCGACBXMUMTI-JFWUUKMISA-N 351.453 1.896 30 40 FDEB N#Cc1c(CCCNC(=O)c2cccc(CN3CCCC3=O)c2)n[nH]c1N 12556633 KUEBITGOGDGDDE-UHFFFAOYSA-N 366.425 1.349 30 40 FDEB CS(=O)(=O)/N=C(\O)c1ccc(CS(=O)(=O)c2ccccc2)cc1 48487141 ACACUSUHFVFIEL-UHFFFAOYSA-N 353.421 1.925 30 40 FDEB N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F 6659773 ATEOVWAMRRYFRX-GERDJBSHSA-N 371.390 1.480 30 40 FDEB Cc1nocc1C(=O)N1C[C@@H]2COC[C@]2(COc2ccc(C#N)cn2)C1 585109089 UAUNVTOQGDFAHC-KDOFPFPSSA-N 354.366 1.417 30 40 FDEB NS(=O)(=O)c1ccc(N/N=C/c2cc(Br)cs2)nc1 40073241 WHSQBCLYZYBSIX-LNKIKWGQSA-N 361.246 1.999 30 40 FDEB N#CCCN(CCC#N)C(=O)CN1CCC[C@@H](C(=O)NC2CCCCC2)C1 58223591 NKQRBBMPNAIQMI-QGZVFWFLSA-N 373.501 1.803 30 40 FDEB COc1ccc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)cc1OC 13142776 WJDDQGUECIXVNV-KEBDBYFISA-N 361.377 1.916 30 40 FDEB N#Cc1ccc(CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1 14164689 NSKMQVIAVMHLRS-UHFFFAOYSA-N 366.446 1.936 30 40 FDEB Cn1ccc(C(=O)N2Cc3cccn3C[C@@H](Oc3ccc(C#N)cn3)C2)n1 306133045 MACJHCDTYJGFFC-MRXNPFEDSA-N 362.393 1.592 30 40 FDEB CN(Cc1ccc2c(c1)OCO2)C(=O)NCCNc1ncccc1C#N 47115224 UZLWEJGZNIKWBC-UHFFFAOYSA-N 353.382 1.935 30 40 FDEB CN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 114550444 SKGBGOQHXBAKKO-UHFFFAOYSA-N 371.177 1.758 30 40 FDEB COc1ccc(NC(=O)CSc2ncc(C#N)c(N)n2)c([N+](=O)[O-])c1 12859911 XZIXMFOCQQNGTM-UHFFFAOYSA-N 360.355 1.578 30 40 FDEB O=C1CN(c2cccc(Cl)c2)C(=O)CN1/N=C\c1ccc(O)c(O)c1 17175415 HPNBUCUELSGMKA-UWVJOHFNSA-N 359.769 1.961 30 40 FDEB Cc1ccnc(N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)n1 1889085907 OKZKHKAQEBQJFO-UHFFFAOYSA-N 371.529 1.800 30 40 FDEB CCn1cc(C#N)c(=O)n(Cc2cc(Br)ccc2OC)c1=O 10855419 DFFCKEWHTWUVRA-UHFFFAOYSA-N 364.199 1.721 30 40 FDEB C=CCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)NC3CC3)nnc12 5277555 CURUPTMKOVLCJR-NSHDSACASA-N 369.450 1.989 30 40 FDEB CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@H]1[C@H](O)[C@@H](OC(C)=O)[C@]2(C)[C@]12CO2 76932196 AUGQEEXBDZWUJY-GWETXUJWSA-N 366.410 1.125 30 40 FDEB in-vitro COc1cc(/C=N/n2c(C)nnc2-n2nc(C)cc2C)cc(OC)c1O 2742635 JHMZBTSRVWCIIE-GIJQJNRQSA-N 356.386 1.994 30 40 FDEB CC(=O)C[C@@H]1[C@@]2([N+](=O)[O-])C=CC(=O)[C@@]1([N+](=O)[O-])CN(Cc1ccccc1)C2 102936420 XRTFBRIDWBEVBX-KBAYOESNSA-N 373.365 1.267 30 40 FDEB C=C(C)Cn1c(=O)c2c(nc3n2CCN3c2ccccc2C)n(C)c1=O 12647782 KQOCQAIPTCRYGX-UHFFFAOYSA-N 351.410 1.933 30 40 FDEB NC(=O)COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Cl 409358485 UVOHEJLVSFUPPC-UHFFFAOYSA-N 372.768 1.502 30 40 FDEB N#Cc1ccc(S(=O)(=O)N2CC[C@H](Oc3nccnc3C#N)C2)cc1 225805402 MHCONYSWHAOHQP-ZDUSSCGKSA-N 355.379 1.062 30 40 FDEB COc1ccc(C(=O)Nc2nnc(SCC(=O)NO)s2)cc1OC 77099357 NQSOCUKPCAPAQO-UHFFFAOYSA-N 370.412 1.405 30 40 FDEB N#Cc1ccccc1S(=O)(=O)N1[C@H]2CC[C@H]1CC(N1C(=O)CCC1=O)C2 238868673 MJHJBIKEFODCES-KBPBESRZSA-N 373.434 1.391 30 40 FDEB Cn1c(=O)c2ccccc2n2c(COC(=O)C3(C#N)CCCC3)nnc12 24753394 RIYIKRPCNIQKIL-UHFFFAOYSA-N 351.366 1.708 30 40 FDEB COc1ccc(/C=N\N=C(N)\C(N)=N\N=C/c2ccc(OC)cc2)cc1 102547710 JOTHQBVZJPFMIH-IINORCHSSA-N 352.398 1.786 30 40 FDEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc([N+](=O)[O-])c1O 104640019 KKZCOOUNTCMUNN-AMNHPZTASA-N 357.322 1.450 30 40 FDEB N#Cc1cn(C2CC2)c(=O)n(CC(=O)N2CCC[C@H]2c2cccs2)c1=O 48312130 KDGCIKBZEVZGFV-AWEZNQCLSA-N 370.434 1.642 30 40 FDEB C=CCOC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1cccc(OC)c1OC 13123571 KSVUWLXMJUZPOB-CQSZACIVSA-N 357.370 1.708 30 40 FDEB COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 5306392 LHEXGHDMCRGRNJ-XTJHUYNNSA-N 358.416 1.074 30 40 FDEB N#Cc1ncn(CC(=O)N2CCN(Cc3cccc4ccccc34)CC2)n1 14141648 CBPFAYFPPBNREU-UHFFFAOYSA-N 360.421 1.647 30 40 FDEB C=C1C(=O)[C@@]23C[C@@H]1CC[C@@H]2[C@]12CO[C@H](O)[C@H]1C(C)(C)[C@H](O)C[C@H]2OC3=O 1078018412 MQOJPNKACWKUGI-CZTBZWJNSA-N 362.422 1.195 30 40 FDEB biogenic COC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(C#N)cc1 7213165 NCFBSBHMVWPGNV-KRWDZBQOSA-N 356.403 1.847 30 40 FDEB CO[C@@H]1O[C@H]2C[C@H](c3ccccc3)O[C@@H]2[C@H](OS(C)(=O)=O)[C@@H]1N=[N+]=[N-] 6126704 MUSCQDNHHLDDOY-MNQBEEPXSA-N 369.399 1.912 30 40 FDEB CC(=O)C1=C(O)C(=O)N(CCNCCO)[C@H]1c1ccc(Cl)cc1Cl 15080864 OCXZIERSIOOQNU-AWEZNQCLSA-N 373.236 1.860 30 40 FDEB CCN(CC)C(=O)N1CCN(CCC(=O)Nc2ccc(C#N)cc2)CC1 48367136 OSXAHFHACKDTCO-UHFFFAOYSA-N 357.458 1.966 30 40 FDEB O=S1(=O)CCC[C@H](C/N=C(/O)N2CCOC[C@H]2c2ccccc2)C1 329686226 ANEXDFHHOCYYCX-ZBFHGGJFSA-N 352.456 1.799 30 40 FDEB C[C@]12CC[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO 79841962 RVOXVZIZUGYSPL-KCQXYEKNSA-N 362.466 1.782 30 40 FDEB in-vitro C[S@](=O)c1nncn1CC(=O)Nc1sc2c(c1C#N)CCCCC2 103921677 IFXJEFWJCMAVRK-XMMPIXPASA-N 363.468 1.856 30 40 FDEB CNC(=O)NC[C@H]1CCC2(CCN(C(=O)C3(C#N)CCCC3)CC2)CO1 1565553438 YUULSRJRBXJJEN-OAHLLOKOSA-N 362.474 1.787 30 40 FDEB N#CCCCOC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 21712475 YFQXQNIMUAZTKZ-UHFFFAOYSA-N 366.439 1.487 30 40 FDEB N#CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(O)nc2ccccc2c1=O 409344041 IPKJOUHXJAURJL-UHFFFAOYSA-N 365.305 1.795 30 40 FDEB COC(=O)COn1c(N/N=C/c2ccccc2)nc2ccccc2c1=O 9244370 NDTVVJXLLOFYPH-YBFXNURJSA-N 352.350 1.444 30 40 FDEB O=c1cc2c(nn1C/C(O)=N/c1nc(C(F)(F)F)n[nH]1)CCCCC2 95478920 KYOBPWXZVYBXEA-UHFFFAOYSA-N 356.308 1.937 30 40 FDEB CC(C)=NN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1 575424552 TXGZFFGBVDODJQ-ZDUSSCGKSA-N 355.441 1.132 30 40 FDEB Cc1ccc(C#N)cc1S(=O)(=O)N(C)CC(C)(C)CN1CCOCC1 159442035 YXQVEOAMTXCHMQ-UHFFFAOYSA-N 365.499 1.846 30 40 FDEB CC1=NC(=N)S/C1=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 100846292 SDPMIDBOUYIYLP-QAVXEVKCSA-N 367.456 1.575 30 40 FDEB COC(=O)CNC(=O)c1ccc(NS(=O)(=O)c2ccc(C#N)cc2)cc1 7725841 PRDISPMDGUNPAQ-UHFFFAOYSA-N 373.390 1.262 30 40 FDEB O=C1C(=O)N(CCOCCO)[C@H](c2ccccn2)/C1=C(\O)c1cccs1 102894357 WMWNNCURNHMBKO-DPEHCCBOSA-N 374.418 1.574 30 40 FDEB CN(C)S(=O)(=O)c1cc(C(=O)N[C@]2(C#N)CCSC2)ccc1Cl 58153113 JBCPEXUFOSGHNL-AWEZNQCLSA-N 373.887 1.719 30 40 FDEB C[C@@]1(c2ccccc2F)NC(=O)N(CC(=O)NC2(C#N)CCCCC2)C1=O 58215277 OHWSLKYKQRDGLL-SFHVURJKSA-N 372.400 1.935 30 40 FDEB COC(=O)C1(C(=O)OC)[C@@H](c2ccccc2Cl)[C@]1(C#N)C(=O)OC 18190149 NRWMPQWFNIMESQ-XHDPSFHLSA-N 351.742 1.453 30 40 FDEB COc1ccccc1OCCN1C(=O)/C(=N\NC(N)=S)c2ccccc21 46084852 LNXIWCBIAUCAEB-SILNSSARSA-N 370.434 1.658 30 40 FDEB O/C(=N/CCc1nnc2n1CCCCC2)Nc1ccc(C(F)(F)F)nn1 330083425 BKTWYHKUAAVAHL-UHFFFAOYSA-N 369.351 2.382 30 40 FDEB COC(=O)C1=C(C)N[C@@H]2CC=CC(=O)[C@@H]2[C@H]1c1ccc(O)c([N+](=O)[O-])c1 575083831 WBQZTNXTTZOSLT-ZTFRIQLXSA-N 358.350 1.948 30 40 FDEB C[C@@H](OC(=O)c1cccc(-n2cnnn2)c1)C(=O)Nc1ccccc1C#N 10827367 FEPMMWIUASTSTC-GFCCVEGCSA-N 362.349 1.718 30 40 FDEB COc1ccccc1-n1c(C)cc(/C=N/Nc2n[nH]c(=O)[nH]c2=O)c1C 6187797 WFFGXWYDJGJHKH-GIJQJNRQSA-N 354.370 1.320 30 40 FDEB N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 6659234 PCIKGKFQFOBTCD-WFDFJMSYSA-N 367.427 1.336 30 40 FDEB Cc1cc(C(=O)N2Cc3ccnn3C[C@H](Oc3ccc(C#N)cn3)C2)on1 306142652 XFOLYVLPNLFHQS-OAHLLOKOSA-N 364.365 1.550 30 40 FDEB C[C@H]1CN(C(=O)CO/N=C(/N)c2cccc(CN3CCCCC3)c2)CCO1 84715076 PZKCMWZSPKIUJC-INIZCTEOSA-N 374.485 1.557 30 40 FDEB N#Cc1ccc(N2CCC[C@@H](S(=O)(=O)N3CCc4ccccc43)C2)nn1 95999621 ASVGTFYYUIGBRB-MRXNPFEDSA-N 369.450 1.710 30 40 FDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1 102715484 ZYIVPKUPDXTTBX-JQXWACSHSA-N 356.444 1.485 30 40 FDEB N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 101300554 NEIDVMYZTQKEHG-OXLCNLPBSA-N 353.400 1.341 30 40 FDEB CCCn1nc(C(=O)O[C@H](C)C(=O)NC2(C#N)CCCCC2)ccc1=O 39573132 VIWWWSCXDMYHQS-CYBMUJFWSA-N 360.414 1.541 30 40 FDEB C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](O)CC(=O)[C@@]3(C)[C@@H](OC(=O)/C(C)=C\C)[C@H]12 238759501 OUCLBKPZGHAPKI-HIGYPXSNSA-N 362.422 1.958 30 40 FDEB biogenic,in-vitro COc1ccc(S(=O)(=O)/N=C(\O)c2ccc(S(C)(=O)=O)cc2)cc1 48581229 SPUHAHOKYIDDFA-UHFFFAOYSA-N 369.420 1.792 30 40 FDEB Cc1ccc(S(=O)(=O)O[C@@H]2[C@H]3OC(C)(C)O[C@@H]3[C@H]3CO[C@@H]2O3)cc1 1570007664 ZRGAFSDLQODLRO-UXXRCYHCSA-N 356.396 1.344 30 40 FDEB Cc1c(/C=C2\SC(=S)N(C)C2=O)c(N2CCCC2)n(C)c(=O)c1C#N 6472835 RDSPURUMPJCZEQ-JYRVWZFOSA-N 374.491 1.997 30 40 FDEB COC[C@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCOCC1 2353031 XWNCIKHETOJICQ-KBPBESRZSA-N 370.409 1.652 30 40 FDEB NC(=S)N/N=C1\C(=O)N([C@@H]2OC(=O)c3ccccc32)c2ccccc21 100563490 WHAZCARJFYRYAD-JPVKTXQWSA-N 352.375 1.440 30 40 FDEB C=CCNC(=O)CN1C(=O)N[C@](C)(c2cccc(Br)c2)C1=O 3610494 PHXBBZVOLRDKPD-OAHLLOKOSA-N 366.215 1.518 30 40 FDEB N#Cc1c2c(n(C[C@@H]3CCCO3)c1NC(=O)CN1CCOCC1)CCCC2 29692556 YFJYEXRPXOHMJO-HNNXBMFYSA-N 372.469 1.688 30 40 FDEB N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 101301015 LLAANVIEEMIHIU-OXLCNLPBSA-N 369.855 1.855 30 40 FDEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 101300651 LHEXGHDMCRGRNJ-NZQCTYEBSA-N 358.416 1.074 30 40 FDEB N#CCCNS(=O)(=O)c1ccc(C(=O)Nc2nnc3n2CCCC3)cc1 95468547 GGJYHZMOEQLGJK-UHFFFAOYSA-N 374.426 1.059 30 40 FDEB CC(C)N/C(O)=N\S(=O)(=O)c1cnccc1Nc1cccc(CO)c1 34303655 WCYVLAMJCQZUCR-UHFFFAOYSA-N 364.427 1.918 30 40 FDEB world C[C@H]1C(O)=NCCN1/C(O)=N/Cc1cccc(N2CCCS2(=O)=O)c1 329685998 BDTGFQQRAIVDTK-LBPRGKRZSA-N 366.443 1.301 30 40 FDEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@@H]2c1cccc([N+](=O)[O-])c1 17073902 CFUJJKPIHVSIKF-DDHOLCJHSA-N 358.350 1.851 30 40 FDEB N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 101314228 PCIKGKFQFOBTCD-PTTFWAKNSA-N 367.427 1.336 30 40 FDEB N=C(N/N=C/c1ccc([N+](=O)[O-])cc1)N/N=C/c1ccc([N+](=O)[O-])cc1 2870000 NKVFRIYDLDMLAS-BEQMOXJMSA-N 355.314 1.985 30 40 FDEB C#CCNS(=O)(=O)c1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1 8746413 BJWRWZPRYRDTHL-UHFFFAOYSA-N 354.391 1.727 30 40 FDEB CC(=O)N[C@@H](CC(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)c1ccccc1 4219938 IAMGUMANKUJKKQ-LPHOPBHVSA-N 359.426 1.852 30 40 FDEB CCCCn1nc(C(=O)O[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)ccc1=O 39572112 BDGPGVGRPZOLDR-FZKQIMNGSA-N 362.430 1.643 30 40 FDEB Cc1ccc(S(=O)(=O)N/N=C/c2ccc(O)c(O)c2)cc1[N+](=O)[O-] 4979915 QRDYBYWRCSIWEK-OVCLIPMQSA-N 351.340 1.627 30 40 FDEB COC(=O)CN(C(=O)CCc1c(C)nc2c(C#N)cnn2c1C)C(C)C 97392736 DQTCNNYSRUTTSZ-UHFFFAOYSA-N 357.414 1.560 30 40 FDEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)OC)cc2)C(=O)NC1=S 408903771 YTTKJMLNXZPPJU-UKTHLTGXSA-N 360.391 1.051 30 40 FDEB C#CCOc1cccc(CN2CCN(c3ncc4c(n3)CCOC4)CC2)c1 72372977 PSBLIQBFBFPDJO-UHFFFAOYSA-N 364.449 1.884 30 40 FDEB C#CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OC)c(OC)c1)CC(=O)N2 4944349 RMQSHJFFYXDAPE-LLVKDONJSA-N 371.418 1.987 30 40 FDEB O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1)C1CC1 101314205 IOHMKOAQXSLQSY-KRGDBVFUSA-N 368.455 1.833 30 40 FDEB Cc1nc(CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cs1 14190799 APKQOPPDYWIWIN-UHFFFAOYSA-N 362.480 1.830 30 40 FDEB NS(=O)(=O)c1ccc(N/N=C/c2cccc(O)c2O)c([N+](=O)[O-])c1 9443782 GIKXWZMDBABTKS-VIZOYTHASA-N 352.328 1.099 30 40 FDEB COc1ccccc1CCN/C(N)=N\S(=O)(=O)c1ccc(F)cc1 22625555 DBBPRENTQXUXRM-UHFFFAOYSA-N 351.403 1.670 30 40 FDEB Cc1nn(C)c(C)c1C(=O)N1CC[C@H]2CN(c3ccc(C#N)cn3)C[C@H]21 1040772013 WCFOEKKOZFKOFG-JKSUJKDBSA-N 350.426 1.655 30 40 FDEB O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F)C1CC1 101306102 JVQJDLXUTOWJFS-YXEAAEFPSA-N 354.428 1.837 30 40 FDEB CCn1cc(C#N)c(=O)n(CC(=O)NCCc2ccc(C(C)C)cc2)c1=O 10855098 HQSKSKXRCVSDBL-UHFFFAOYSA-N 368.437 1.384 30 40 FDEB CCN1/C(=N\C(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21 101314994 BCQYPFOZTQPEHK-BREGNPSQSA-N 356.444 1.485 30 40 FDEB CNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C#N)cc2)c2ccccc2O1 15359372 QTUIJRRZSQPCHJ-MRXNPFEDSA-N 357.391 1.261 30 40 FDEB C#CC(CC)(CC)NC(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O 9743252 IWAXBBCUZROJBM-FQEVSTJZSA-N 369.421 1.524 30 40 FDEB N#CCc1cccc(S(=O)(=O)N2CCC[C@@H](n3cc(C(=O)O)cn3)C2)c1 619471332 FTPDDJRAGQKDHW-OAHLLOKOSA-N 374.422 1.673 30 40 FDEB O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1)C1CC1 101306534 MHGVJSIPDOXMGH-OVZRNVPMSA-N 350.465 1.694 30 40 FDEB Cc1nc(N2CCOCC2)cc(N2CCN(c3ncccc3C#N)CC2)n1 1888849888 GSIQDMZGHISGLF-UHFFFAOYSA-N 365.441 1.215 30 40 FDEB N#Cc1cccnc1N1CCC(Cn2nc(-n3cncn3)ccc2=O)CC1 585501275 YKPWDWORWIXLDL-UHFFFAOYSA-N 362.397 1.007 30 40 FDEB N#Cc1ccc(N2CCC(C(=O)Nc3ccc(-n4cnnn4)cc3)CC2)nc1 24335888 SNRDKLJOEQIZMR-UHFFFAOYSA-N 374.408 1.784 30 40 FDEB CC(C)c1ccc(-c2noc(Cn3c(=O)c(C#N)cn(C)c3=O)n2)cc1 11264648 JWOHQDITJYCKDC-UHFFFAOYSA-N 351.366 1.640 30 40 FDEB N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F 101306145 GUPZKKGCESETDN-AAGTZJIKSA-N 353.400 1.341 30 40 FDEB CNS(=O)(=O)c1ccc(/C=[N+](\[O-])[C@H]2SC(=S)N(C)C2(C)C)cc1 1436801 WOGAPCXTWYZHPN-CHROMADKSA-N 373.525 1.592 30 40 FDEB COC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1C#N 12982386 ZLKLOUDKWZYECE-INIZCTEOSA-N 356.403 1.847 30 40 FDEB COc1ccc(OC)c([C@@H]2CCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)c1 9690532 SVCRNSYOIWVULA-HNNXBMFYSA-N 370.409 1.314 30 40 FDEB COC(=O)/C(=N\Nc1ccc(C)cc1)S(=O)(=O)CC(=O)OC(C)(C)C 98212059 FRDUMKKXXZOTBW-NBVRZTHBSA-N 370.427 1.650 30 40 FDEB Cn1ccnc1[C@@H]1OCC[C@H]1CN1CCN(c2cc(C#N)ccn2)CC1 596982896 MNBFMWUMSAININ-FUHWJXTLSA-N 352.442 1.587 30 40 FDEB CNC(=O)[C@@H]1CCC[C@H]1NC(=O)N1CC[C@@H](B2OC(C)(C)C(C)(C)O2)C1 1776007784 WZYHCVPSNQEKKN-MGPQQGTHSA-N 365.283 1.779 30 40 FDEB N#Cc1ccccc1OCC(=O)NC[C@H]1CN(Cc2ccccc2)CCO1 23968966 BUCBQCOGTBFAOB-IBGZPJMESA-N 365.433 1.954 30 40 FDEB C=CCn1c(=O)c2c(nc(N/N=C/c3cccc(OC)c3)n2C)n(C)c1=O 4370936 FWWLORNJTUUNFA-YBFXNURJSA-N 368.397 1.074 30 40 FDEB N#C[C@@]12C(=O)NC(=O)[C@]1(C#N)C21C(=O)N(Cc2ccccc2)c2ccccc21 100243391 AHXGTZLQSXTAIH-WCRBZPEASA-N 368.352 1.161 30 40 FDEB CCOC(=O)CN(CC(=O)N[C@@](C)(C#N)C1CC1)Cc1ccc(F)cc1 50964708 ZIWSNTROOQECTL-IBGZPJMESA-N 361.417 1.999 30 40 FDEB C=CCN1C(=O)C(=O)N(CC(=O)N(Cc2ccc(OC)cc2)C2CC2)C1=O 8271256 OEVLUFWVTUXJAL-UHFFFAOYSA-N 371.393 1.163 30 40 FDEB N#CCCN(Cc1cccnc1)C(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 103581815 OOIKTBYPHHEKQE-UOVPBQLFSA-N 364.405 1.131 30 40 FDEB C=CCNC(=O)CN1CCN(Cc2nc(-c3ccc(C)cc3)no2)CC1 23249252 MHOKKRMOMONKKK-UHFFFAOYSA-N 355.442 1.465 30 40 FDEB C#Cc1cccc(NC(=O)CNC(=O)[C@H]2CCCN(c3ncccn3)C2)c1 57991211 WOGCVPMGMJTFSW-INIZCTEOSA-N 363.421 1.429 30 40 FDEB Cc1ccoc1C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 14137145 UEWMDHCACXHMEW-UHFFFAOYSA-N 359.407 1.606 30 40 FDEB COc1ccc([C@]2(C)NC(=O)N(CC(=O)NC3(C#N)CCCC3)C2=O)cc1 7019403 IFDKENMPRALCSV-SFHVURJKSA-N 370.409 1.415 30 40 FDEB COC(=O)[C@@H]1CN(C(=O)COc2ccc(C#N)cc2)c2ccccc2O1 9653661 WTKBGTMSQZDTKZ-KRWDZBQOSA-N 352.346 1.904 30 40 FDEB C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1cccnc1 35388731 MUDMWVMZEZNXFP-XLSPSMHOSA-N 373.405 1.580 30 40 FDEB CN(C)C(=O)CO[C@H]1CCOC2(C1)CN(C(=O)c1cccc(C#N)c1)C2 575403257 GPGMRGIBVBVJRC-INIZCTEOSA-N 357.410 1.037 30 40 FDEB CCOC(=O)C(=O)N1CCN(c2nc(C)c3c(c2C#N)CCCC3)CC1 20623166 FBXWSQKSDHADQT-UHFFFAOYSA-N 356.426 1.352 30 40 FDEB CC(C)Cn1c(Br)nc2c1c(=O)n(CCC#N)c(=O)n2C 13116294 GHZUPRCYXLKCHY-UHFFFAOYSA-N 354.208 1.229 30 40 FDEB CCc1nnc(/N=C(\O)CN2CCN(C(=O)[C@H]3CCCO3)CC2)s1 13320073 JDIKVROEIJKYGM-LLVKDONJSA-N 353.448 1.012 30 40 FDEB COc1ccc(CN2/C(=N/C(C)=O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 5443547 SSVYEBXYFIUOHG-PSVJWRSCSA-N 354.453 1.312 30 40 FDEB CN(C(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)C1(C#N)CCCCC1 8883929 PVHLFEPLSLLHQR-UHFFFAOYSA-N 370.365 1.876 30 40 FDEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c(O)c([N+](=O)[O-])c1 409145312 OFPNBJOCHQUVFV-DFWQEVIXSA-N 371.349 1.840 30 40 FDEB C=CCN1C(=O)[C@@H]2[C@H](C(C)C)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 248190243 KKLGMHMENFHEAW-XMDUPGNXSA-N 357.385 1.388 30 40 FDEB CC(C)=NNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1 4730318 JNEKUHVYDPZLCU-UHFFFAOYSA-N 354.414 1.864 30 40 FDEB Cn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc(C#N)cc1 19799017 KPIJULILTMHKJB-UHFFFAOYSA-N 372.454 1.250 30 40 FDEB Cc1cc(C)n(-c2ccc(=O)n(CC3CN(c4ccc(C#N)cn4)C3)n2)n1 585606251 VKVVSPVUTBEYDZ-UHFFFAOYSA-N 361.409 1.449 30 40 FDEB CCCCn1nc(C(=O)N2CCN(c3ccc(C#N)cn3)CC2)ccc1=O 58181048 JCUMEXJWDWRMCI-UHFFFAOYSA-N 366.425 1.272 30 40 FDEB C=CCNC(=O)[C@H](CCSC)NC1=NS(=O)(=O)c2ccccc21 14123042 FXWFYOIYIPCHTL-LBPRGKRZSA-N 353.469 1.149 30 40 FDEB COc1cc([C@H]2C3=C(CCCC3=O)Nc3ncnn32)cc([N+](=O)[O-])c1O 18195929 RGECQYIYBNSVNO-AWEZNQCLSA-N 357.326 1.923 30 40 FDEB CCOC(=O)c1cc(C#N)c(SCC(=O)NC[C@H]2CCCO2)nc1C 7149924 GVNKHFMHCXMCDC-CYBMUJFWSA-N 363.439 1.826 30 40 FDEB CC(=O)c1ccccc1NC(=O)CN(CCC#N)CCN1CCOCC1 96971575 UXXQSSJMMYXTKQ-UHFFFAOYSA-N 358.442 1.376 30 40 FDEB O=C1CN(C(=O)c2ccc(-n3cccn3)c(C#Cc3cccnc3)c2)CCN1 12132146 HEVGHIPOMLQENA-UHFFFAOYSA-N 371.400 1.239 30 40 FDEB O=C(/C=C/c1ccccc1)N/C(S)=N\NS(=O)(=O)c1ccccc1 2690721 LMBJMGRJFVFATD-VAWYXSNFSA-N 361.448 1.995 30 40 FDEB COc1ccc(CCN2CNC(=NS(=O)(=O)c3ccccc3)NC2)cc1 30874555 RHVBLKLKZYUALE-UHFFFAOYSA-N 374.466 1.392 30 40 FDEB CCN1/C(=N\C(=O)Cc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21 101314964 PJFRWADBQDKWMJ-BREGNPSQSA-N 372.899 1.999 30 40 FDEB COc1ccc(CCN2CCN(CC(=O)N[C@](C)(C#N)C(C)C)CC2)cc1 58311379 HTOIZVADWABCAV-OAQYLSRUSA-N 372.513 1.910 30 40 FDEB C=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCOc1ccccc1 4317944 FGNDQGIYYSRMPS-UHFFFAOYSA-N 355.398 1.490 30 40 FDEB N/C(=N\OS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1 13957745 MJLOBZARUMPOAO-UHFFFAOYSA-N 366.311 1.529 30 40 FDEB C=CCNS(=O)(=O)c1cccc(C(=O)NCc2nnc3ccccn23)c1 26504351 NYOQMNCLWLMEME-UHFFFAOYSA-N 371.422 1.124 30 40 FDEB C=CCN1CC[C@@]2(CN(Cc3cnn(C)c3)C[C@H]2c2nccs2)C1=O 306125149 CIBPKWYBUBPLPR-YJBOKZPZSA-N 357.483 1.881 30 40 FDEB CN(C)c1nccc([C@H]2CN(/C(O)=N/CCc3cscn3)CCO2)n1 329508073 AWPZSOIJKJEROP-CQSZACIVSA-N 362.459 1.529 30 40 FDEB C=CCN1C(=O)C(=O)N(CC(=O)N2CC[C@H](C)Sc3ccccc32)C1=O 5806599 PZVSBXDMVFMYBK-LBPRGKRZSA-N 373.434 1.881 30 40 FDEB O=C(N[C@H]1CS(=O)(=O)C[C@@H]1/N=C/c1ccoc1)C(Cl)(Cl)Cl 5906522 WZEBFUVXSLZWBF-SJXAGTRMSA-N 373.645 1.351 30 40 FDEB C/C(=N\C[C@@H](O)CO)c1c(O)c2ccccc2n(-c2ccccc2)c1=O 100370374 LFCDDBGLJOXGGZ-NWGMWSOJSA-N 352.390 1.859 30 40 FDEB Cc1nn(Cc2ccc(C#N)cc2)c(C)c1S(=O)(=O)N1CCOCC1 7569855 LSSANWVCFYBZPC-UHFFFAOYSA-N 360.439 1.441 30 40 FDEB COc1ccc(CCN2/C(=N\C(C)=O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 101302839 CMJQRWSAPIUJLT-TVZSIIEJSA-N 368.480 1.355 30 40 FDEB N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1[C@H]1C[C@H]2CC[C@@H]1C2 101309725 INKMQMNENJIZJV-IUGGITAVSA-N 353.469 1.186 30 40 FDEB C=C(C)[C@H]1N(Cc2ccc3c(c2)OCO3)C(=O)[C@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@@]21O3 4044720 LHVKGGUBSWIYNP-WWCMAUILSA-N 369.373 1.727 30 40 FDEB biogenic Cc1cc(C)c(C#N)c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)n1 8186784 ONQCLSNKFCJGCM-UHFFFAOYSA-N 371.422 1.312 30 40 FDEB C=CCNC(=O)NC(=O)CSc1nnc(-c2ccncc2)n1C1CC1 8230951 JGGRNFAYHPEBFS-UHFFFAOYSA-N 358.427 1.779 30 40 FDEB CNC(=S)N1C[C@H](C)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1 6085115 BRXWIGSQEMVIDK-MKPGZACHSA-N 372.541 1.866 30 40 FDEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc(=O)[nH]c1 32971071 JNOPTMMMHVBLBY-UHFFFAOYSA-N 360.395 1.098 30 40 FDEB CC(C)(C)OC(=O)NCCNC(=O)[C@H]1CCCN(c2ccc(C#N)cn2)C1 57858045 PIIQICUKKMXAQE-HNNXBMFYSA-N 373.457 1.811 30 40 FDEB N#CCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1 6471732 REBDGFSVIVQJMO-UHFFFAOYSA-N 366.424 1.373 30 40 FDEB C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC(=O)C3=C(C)[C@@H](OC(=O)/C(C)=C\C)[C@H](O)[C@@H]12 31163813 PHMGTWLYHMQYHV-KCUVMBNASA-N 358.390 1.798 30 40 FDEB biogenic,in-vitro N#Cc1nccnc1O[C@@H]1CCN(S(=O)(=O)/C=C/c2ccccc2)C1 225804872 QQBYQIDUVIHVIJ-XKOZXHHJSA-N 356.407 1.802 30 40 FDEB COc1cncc(O[C@H]2CCN(S(=O)(=O)c3ccc(C#N)cc3)C2)n1 225397685 FCPYDXNIHRFBKH-ZDUSSCGKSA-N 360.395 1.199 30 40 FDEB NC(=O)c1ccccc1OCC#CCNC(=O)COc1ccccc1F 90610522 XEYUFZYZJFVUAR-UHFFFAOYSA-N 356.353 1.502 30 40 FDEB C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O 28540089 BOJKULTULYSRAS-BEUDANMRSA-N 350.455 1.963 30 40 FDEB C=C(C)Cn1c(=O)c2c(nc3n2CCN3c2ccc(C)cc2)n(C)c1=O 3015827 LHFCCQVAVPVAFS-UHFFFAOYSA-N 351.410 1.933 30 40 FDEB O=C1CCCC2=C1[C@H](c1cccc([N+](=O)[O-])c1)c1c([nH]c(=O)[nH]c1=O)N2 18199446 UXEJCMDKKRWXJC-LBPRGKRZSA-N 354.322 1.536 30 40 FDEB CS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1cccc(C#N)c1 14111240 IWCLVIHZDDQXSP-QGZVFWFLSA-N 355.419 1.883 30 40 FDEB COc1ccc(CCNC(=O)C(=O)c2cccn2CCC#N)cc1OC 2577615 ZXDTXEQGFSIRFI-UHFFFAOYSA-N 355.394 1.961 30 40 FDEB COc1ccc(OC)c(S(=O)(=O)N/N=C\c2ccc([N+](=O)[O-])o2)c1 17073432 CQJGUHOPTQZRAR-ZSOIEALJSA-N 355.328 1.517 30 40 FDEB CC(C)C[C@@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)C(=O)OC(C)(C)C 89856490 ZRTQBFXDHJTONB-GFCCVEGCSA-N 350.419 1.124 30 40 FDEB C=CCN1C(=O)C(=O)N(CC(=O)N(CC(F)(F)F)[C@H](C)C2CC2)C1=O 57651670 WAIMHSRVJCFPHP-SECBINFHSA-N 361.320 1.153 30 40 FDEB COc1ccc(S(=O)(=O)/N=C(\O)c2ccc3c(c2)OCC(=O)N3)cc1 48581629 YFLCAHQZYHKSHT-UHFFFAOYSA-N 362.363 1.720 30 40 FDEB Cc1cc(C)c(C#N)c(S[C@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)n1 7188176 NVNUEVPLAFGOTR-CHWSQXEVSA-N 367.496 1.696 30 40 FDEB Cc1ccnc(N2C[C@H]3CN(S(=O)(=O)c4ccc(C#N)cc4)C[C@H]3C2)n1 1888869592 HJRHLWYPRJOUQB-IYBDPMFKSA-N 369.450 1.414 30 40 FDEB CCOC(=O)CC[C@@H](NC1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)O 1592757 OJMMHEYXOMAEAO-LLVKDONJSA-N 365.769 1.902 30 40 FDEB N#Cc1ccc(N2CCN([C@H]3CCCN(CC(F)(F)F)C3=O)CC2)nc1 95972331 QKHNRMONWMSSBR-AWEZNQCLSA-N 367.375 1.629 30 40 FDEB CCOC1(OCC)N=C(N)[C@@]2(C#N)[C@@H](c3ccc(NC(C)=O)cc3)[C@@]12C#N 19857657 JPTLDLHITTZRAB-KBAYOESNSA-N 367.409 1.860 30 40 FDEB C=CCN(C(=O)c1[nH]c(C)c(C(=O)OCC)c1C)[C@H]1CCS(=O)(=O)C1 58213643 ULRHJKUJYSALGC-ZDUSSCGKSA-N 368.455 1.624 30 40 FDEB N#Cc1c(NC(=O)CN2CCN(c3ncccn3)CC2)sc2c1CCC2 36384988 HWNGAPCMIARJKR-UHFFFAOYSA-N 368.466 1.659 30 40 FDEB C[C@@H](OC(=O)c1cccc(-n2cnnn2)c1)C(=O)NC1(C#N)CCCCC1 9744248 NRLBUQCPEQNKSB-CYBMUJFWSA-N 368.397 1.550 30 40 FDEB O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccccn1)c1ccccc1 13122985 CDKVKCXIQNIWFP-QGZVFWFLSA-N 368.389 1.669 30 40 FDEB CS(=O)(=O)c1cccc(S(=O)(=O)/N=C(\O)CCc2ccco2)c1 54487685 JYQKTFFBDRJZOD-UHFFFAOYSA-N 357.409 1.961 30 40 FDEB O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccccn1)c1cccs1 9009422 WNWDOJAGDPPRQT-OAHLLOKOSA-N 374.418 1.730 30 40 FDEB N#CC1(NC(=O)CSc2n[nH]c(=O)n2C[C@H]2CCCO2)CCCCC1 7350477 PJYORMDONFSSAM-GFCCVEGCSA-N 365.459 1.185 30 40 FDEB CCOC(=O)[C@]1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)CC 218140691 BRKKZVFDQBLZKY-IJEWVQPXSA-N 351.380 1.389 30 40 FDEB COC1(OC)N=C(N)[C@@]2(C#N)[C@H](c3cc([N+](=O)[O-])ccc3Cl)[C@@]12C#N 19858589 KIBRMZOKICFEAU-IACUBPJLSA-N 361.745 1.683 30 40 FDEB Cc1c(NC[C@@H]([C@@H]2CCOC2)N2CCOCC2)cc(C#N)cc1[N+](=O)[O-] 40122916 JKNKXJZBFDVFFI-QAPCUYQASA-N 360.414 1.924 30 40 FDEB O=C(N/C(S)=N\NS(=O)(=O)c1ccc(Cl)cc1)c1cccnc1 4950581 UGNOIWDBXRDJBV-UHFFFAOYSA-N 370.843 1.644 30 40 FDEB C=CCn1cnnc1SCC(=O)N(C)C[C@H]1COc2ccccc2O1 8132727 QUXWLGOVLZZPHW-ZDUSSCGKSA-N 360.439 1.855 30 40 FDEB CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1OC 9186992 MRLWITQHEXYMMS-SXLZIHSGSA-N 368.480 1.702 30 40 FDEB N#Cc1ccc(S(=O)(=O)Nc2ncn(-c3ccccn3)n2)cc1Cl 95457208 JQFXKFMIEXFGBQ-UHFFFAOYSA-N 360.786 1.988 30 40 FDEB CC(C)=CC(=O)O[C@@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H](O)[C@H](C)[C@@H]2C=CC(=O)[C@@]21C 4934121 DLISCHVYLYGCNV-XYFSJDMKSA-N 362.422 1.814 30 40 FDEB biogenic CCOc1cc(/C=N/Nc2nc(OC)nc(N3CCOCC3)n2)ccc1O 5463958 GDTJKSPCEQKQQO-WOJGMQOQSA-N 374.401 1.267 30 40 FDEB N#C[C@@H](C(=O)NCc1ccccc1)C(=O)[C@@H]1CC(=O)N(C2CCCC2)C1 103503596 FKSNXRQIYLIGHX-NVXWUHKLSA-N 353.422 1.803 30 40 FDEB CCN(CC)Cc1ccccc1CNc1c(C#N)c(=O)n(C)c(=O)n1C 14167237 XTOYQOFHEAPWBI-UHFFFAOYSA-N 355.442 1.410 30 40 FDEB COC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cccc(C#N)c1 7213161 CIZZNUPARQHYOL-QGZVFWFLSA-N 356.403 1.847 30 40 FDEB C=CCN1C(=O)[C@]2(SC(NC(C)=O)=NN2C(C)=O)c2cc(C)cc(C)c21 8843729 NDTGXNDABMBZAI-GOSISDBHSA-N 372.450 1.991 30 40 FDEB NC(=S)N/N=C/c1sc(=O)[nH]c1-[n+]1ccc(Cc2ccccc2)cc1 6229350 PHCBMBAVOAPFRE-UHFFFAOYSA-O 370.483 1.471 30 40 FDEB COc1ccccc1/C=N\Nc1nc(N(C)C)nc(N2CCOCC2)n1 32923371 RDXLRYZMNTYIBM-PDGQHHTCSA-N 357.418 1.229 30 40 FDEB C=C1[C@@H]2C[C@]3([C@@H]1O)[C@H]1C[C@@H]4[C@@]5(C)CC[C@H](O)[C@@]4([C@@H]1N(CC)C5)[C@@H]3C[C@@H]2O 100375563 AZAZKLKDEOMJBJ-XUUFZMNQSA-N 359.510 1.792 30 40 FDEB biogenic,in-vitro C[C@]1(c2ccccc2F)NC(=O)N(CC(=O)N(CCC#N)CCC#N)C1=O 58183922 WWKNRTOULDBMMF-GOSISDBHSA-N 371.372 1.249 30 40 FDEB C=C(C)Cn1c(N/N=C/c2cccc(O)c2)nc2c1c(=O)n(C)c(=O)n2C 3893381 NHNFZBPXGDJLKA-DJKKODMXSA-N 368.397 1.161 30 40 FDEB CCOC(=O)c1cnc(SCC(=O)N[C@](C)(C#N)C(C)C)nc1N 5969353 ZBSKCFCOTRIUEV-OAHLLOKOSA-N 351.432 1.382 30 40 FDEB N#Cc1ccsc1NC(=O)COC(=O)c1ccc(-n2cncn2)cc1 7280583 AGAJLQBUGYNSLH-UHFFFAOYSA-N 353.363 1.996 30 40 FDEB Cc1csc(=O)n1CCC(=O)OCC(=O)Nc1sccc1C#N 7782612 ODKRPIOOIPCXIO-UHFFFAOYSA-N 351.409 1.723 30 40 FDEB C=CCNC(=O)[C@H](C)OC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1 7820620 CUYHTLDEIPIEDF-ZDUSSCGKSA-N 362.401 1.912 30 40 FDEB C#CCNC(=O)[C@H](C)N1CCN(C(=O)c2cc(Cl)c(Cl)n2C)CC1 78976008 UFZURIFONYEAMB-NSHDSACASA-N 371.268 1.228 30 40 FDEB C#CCOc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1Cl 408592181 LKNBQMFILRZXSA-IZZDOVSWSA-N 369.160 1.983 30 40 FDEB CCc1nnc(N/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)n1N 38169730 CWTWVYQNOOYKGK-LHHJGKSTSA-N 370.167 1.377 30 40 FDEB C=CCOC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1ccc(O)c(OCC)c1 5016143 JTIYKYZGKNUKDV-OAHLLOKOSA-N 357.370 1.796 30 40 FDEB N#Cc1ccc(CCC(=O)N2CC(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)C2)cc1 238830989 FWUJOXCAKVBGKD-HDICACEKSA-N 363.417 1.653 30 40 FDEB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCCCC#N)c1 21713516 CVWOBPPYQYTFEI-UHFFFAOYSA-N 365.455 1.998 30 40 FDEB C=CCNC(=O)CN1CCN(CC(=O)c2c(C)[nH]c3ccccc23)CC1 22932044 NRLKKVZZSDNHCC-UHFFFAOYSA-N 354.454 1.579 30 40 FDEB CCOc1cc(/C=N\n2cnnc2)cc(Br)c1OCC(N)=O 33334346 KGEPPEHCADQSEG-DVZOWYKESA-N 368.191 1.186 30 40 FDEB N#Cc1cccnc1N1CCN(C(=O)Cn2c(=O)oc3ccccc32)CC1 40017276 XYAPFBDKKMAZMQ-UHFFFAOYSA-N 363.377 1.210 30 40 FDEB CC[C@@H](C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1C)c1ccccc1 13681438 YCFKQMHGCGHCBD-YIBPMFJBSA-N 352.481 1.907 30 40 FDEB N#Cc1cccc(CN[C@@H]2CO[C@H](CNC(=O)c3cccs3)[C@H]2O)c1 77264255 HBEWIKYEFZPBNE-INMHGKMJSA-N 357.435 1.268 30 40 FDEB biogenic,in-vitro Cc1oc(-c2nc(C#N)c(N(C)C)o2)cc1S(=O)(=O)N1CCCC1 40288145 FIUNFISWUCPEDS-UHFFFAOYSA-N 350.400 1.965 30 40 FDEB Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccco1 102746351 REROPCHXZRMUFD-UYTDBDHRSA-N 372.425 1.613 30 40 FDEB C[C@]1(c2ccsc2)NC(=O)N(C[C@@H](O)COc2ccc(C#N)cc2)C1=O 58177615 PDRXGVIHGXVRRN-RDTXWAMCSA-N 371.418 1.827 30 40 FDEB C[C@H]1CN(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)C[C@H](C)O1 3322767 BFDDDWDERLVCOT-STQMWFEESA-N 359.382 1.331 30 40 FDEB Cc1nn(CC(=O)c2ccc(N3CCCC3=O)cc2)c(=O)c(C#N)c1C 7854278 VAKSHXGGQDYYRI-UHFFFAOYSA-N 350.378 1.742 30 40 FDEB C=CCNc1nc(C(=O)OCC(=O)NC(=O)Cc2ccccc2)cs1 7977325 BGLLSZPNQSBXLL-UHFFFAOYSA-N 359.407 1.783 30 40 FDEB COc1ccccc1N1C(=O)NC(=O)[C@@H](/C=N/Cc2ccccn2)C1=O 408537336 VIPWOKPKJSFPTI-OTGIAGGSSA-N 352.350 1.560 30 40 FDEB COc1ccc(CCNC(=O)CO/N=C(/N)Cc2nc(C)cs2)cc1 40155641 BQADDJAEBKIHSD-UHFFFAOYSA-N 362.455 1.650 30 40 FDEB CCCN1CC[C@H](CNC(=O)N2CCN(c3ncccc3C#N)CC2)C1 97174641 NGUKXLIBZHBWNK-MRXNPFEDSA-N 356.474 1.517 30 40 FDEB C=CCN1CC[C@]2(CN(C(=O)c3ccc4c(c3)CC(=O)N4)C[C@H]2C)C1=O 1614931676 YMCWGVMHEUIWQH-ZUOKHONESA-N 353.422 1.678 30 40 FDEB C=C(C)Cn1c(=O)c2c(nc3n2[C@@H](C)C(C)=NN3CCOCC)n(C)c1=O 10387101 OIADIMHATOOTAX-ZDUSSCGKSA-N 374.445 1.266 30 40 FDEB CCN1/C(=N\C(=O)Cc2ccc(OC)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21 101314862 JBPQTUDIOSAGEF-QLXQBBHQSA-N 368.480 1.355 30 40 FDEB CS(=O)(=O)NCC[C@@H]1CCCCN1C(=O)NCC#Cc1ccccc1 58210002 GEEOIVXHGVXFJP-KRWDZBQOSA-N 363.483 1.542 30 40 FDEB CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc(C#N)cc2)NC(=O)N1C1CC1 8262966 HEINNBLGGMGJAN-SFHVURJKSA-N 366.421 1.920 30 40 FDEB N#Cc1cccnc1N1CCCN([C@H](C(N)=O)c2ccc(F)cc2)CC1 66437508 UAQPJEJVRXDUFV-KRWDZBQOSA-N 353.401 1.831 30 40 FDEB Cn1ccnc1[C@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccccc1F 9337971 GXGBPKREPLAXCT-CQSZACIVSA-N 368.372 1.030 30 40 FDEB N#Cc1ccc(CNC(=O)CN2CC3(CCOCC3)CC[C@H]2CO)cc1 528640332 NTESAZQXNSSVOL-SFHVURJKSA-N 357.454 1.428 30 40 FDEB CCOC(=O)[C@H](C#N)C1([C@H](C#N)C(=O)OCC)C(=O)Nc2ccccc21 17160693 XIXQWNIRYBMCLK-NCNPBXTDSA-N 355.350 1.282 30 40 FDEB C=CCn1c(=O)c2c(nc3n2CCN3c2ccc(C)cc2C)n(C)c1=O 10233804 HINJPXWJWPSKFX-UHFFFAOYSA-N 351.410 1.851 30 40 FDEB N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)c2ccc(=O)[nH]c2)CC1 40080490 YOZZTQUOJNPMDW-UHFFFAOYSA-N 365.349 1.457 30 40 FDEB COc1cc(NN=C2C(=O)N(C)C(=O)N(C)C2=O)c(OC)cc1Cl 1721132 VHVNQJPHSPFSLD-UHFFFAOYSA-N 354.750 1.176 30 40 FDEB CO/N=C1\c2sccc2[C@@H](NC(=O)CNC(=O)OC(C)(C)C)[C@H]1O 8665758 PIKJXCUVKRYVNV-ORZJQGLMSA-N 355.416 1.155 30 40 FDEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccn2)o1 102724947 WYFKVWWNYUNPIJ-UYTDBDHRSA-N 355.394 1.966 30 40 FDEB N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@H]3C=CCC3)CC2)cc1 10453274 PEZHZBBQUCHNPY-HNNXBMFYSA-N 359.451 1.747 30 40 FDEB COc1ccc(C)cc1C/C(O)=N/S(=O)(=O)c1ccc(C(N)=O)cc1 48510276 SJFPKUNLSYJHOT-UHFFFAOYSA-N 362.407 1.990 30 40 FDEB COc1ccc2nc(N=C3NCN(C[C@@H]4CCCO4)CN3)nc(C)c2c1 19324595 BDNPTTURBQFPIJ-AWEZNQCLSA-N 356.430 1.523 30 40 FDEB COc1ccccc1OCC(=O)N1CCC[C@@H](Oc2nccnc2C#N)C1 225481294 CTHIIJLKHAYWJO-CQSZACIVSA-N 368.393 1.806 30 40 FDEB CNc1oc(-c2cc(S(=O)(=O)N3CCOCC3)c(C)o2)nc1C#N 40287436 BQKDSGOFUKYJIE-UHFFFAOYSA-N 352.372 1.177 30 40 FDEB C[C@H]1CCCCN1S(=O)(=O)c1cccc(/C(O)=N/S(C)(=O)=O)c1 48479845 GQIDGRSDUARPDB-NSHDSACASA-N 360.457 1.514 30 40 FDEB C/C(O)=N/S(=O)(=O)c1ccc(NC(=S)NC(=O)C2CCC2)cc1 2136370 VVWNCEHKUGULRR-UHFFFAOYSA-N 355.441 1.965 30 40 FDEB C[C@@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](O)[C@@H]2O[C@H]12 5759320 PBZFVPBMUOWYTN-JPLXVROMSA-N 367.365 1.124 30 40 FDEB COc1cc(/C=N/Nc2nnc(C)n2N)c(OC)cc1Br 6219028 RSPCHTZZNYPICS-GIDUJCDVSA-N 355.196 1.526 30 40 FDEB N#CCc1c(C#N)c(N)nc(N2CCN(c3ccc(F)cc3)CC2)c1C#N 25355158 OVPXXZVAKBLIPX-UHFFFAOYSA-N 361.384 1.939 30 40 FDEB C=CCNC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1 38740924 NBOHYVQJXSRQHE-INIZCTEOSA-N 365.499 1.300 30 40 FDEB Cc1ccc(S(=O)(=O)N/N=C/c2ccc(O)cc2O)cc1[N+](=O)[O-] 5446341 GIRKNDSBKWKUKP-OVCLIPMQSA-N 351.340 1.627 30 40 FDEB C=CCOC(=O)C1CCN(S(=O)(=O)c2ccccc2C(=O)OC)CC1 30340557 ZNRKBGRMGVZQEA-UHFFFAOYSA-N 367.423 1.603 30 40 FDEB CCCN1CC[C@@H](CNC(=O)N2CCN(c3ncccc3C#N)CC2)C1 97174643 NGUKXLIBZHBWNK-INIZCTEOSA-N 356.474 1.517 30 40 FDEB CCOC(=O)[C@]1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)CC 252514274 BRKKZVFDQBLZKY-IIAWOOMASA-N 351.380 1.389 30 40 FDEB CCc1nc(N2C[C@@H]3CN(c4nccnc4C#N)C[C@@H]3C2)nc(O)c1F 1888860025 QTZYLGNJAOIWJC-PHIMTYICSA-N 355.377 1.118 30 40 FDEB N#Cc1ccccc1NC(=O)C(=O)NCC1CCN(c2ccccn2)CC1 43941352 FNXTZSSFOWQGAF-UHFFFAOYSA-N 363.421 1.925 30 40 FDEB C=CCn1c(SCC(=O)NC2=NCCS2)nnc1-c1cccnc1 20171430 BKQSSMFQALCXQU-UHFFFAOYSA-N 360.468 1.837 30 40 FDEB C[C@@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](O)[C@@H]2O[C@@H]12 104265889 PBZFVPBMUOWYTN-LBXOLOSGSA-N 367.365 1.124 30 40 FDEB C=CCNC(=O)[C@@H]1CCC(=O)N1[C@H]1OC(=O)c2c1ccc(OC)c2OC 4062275 UACVAUHPJRSQCF-GTNSWQLSSA-N 360.366 1.166 30 40 FDEB biogenic O=S(=O)(C1CCOCC1)N1CCC(/N=C(/O)Nc2cccnc2)CC1 329594645 ORLMAVIHZSITJN-UHFFFAOYSA-N 368.459 1.381 30 40 FDEB Cc1ccc(C/C(O)=N/S(=O)(=O)c2cccc(-n3cnnn3)c2)cc1 42278192 UUYAFXKSRAKNLP-UHFFFAOYSA-N 357.395 1.859 30 40 FDEB CC(C)CN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1 16084249 CTAOJFJIPMZBJV-AWEZNQCLSA-N 356.469 1.392 30 40 FDEB N#Cc1cc2c(nc1N1CCN(c3cc(-n4cccn4)ncn3)CC1)CCC2 1889151325 VWHDZHOBKWHICR-UHFFFAOYSA-N 372.436 1.744 30 40 FDEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@@H]2c1ccc2c(c1)OCO2 4520701 UXEIMEAPZOWINK-ZYSBLVPFSA-N 357.362 1.671 30 40 FDEB C=CCNC(=O)[C@H](C)N1CCC[C@H](CN2CCN(c3ccccn3)CC2)C1 58192780 WYDOSBQXRBASQB-RBUKOAKNSA-N 371.529 1.606 30 40 FDEB C=CCNC(=O)NC(=O)CSc1nnc(N2CCCCC2)n1C1CC1 14083004 NMCNRMUABPVSIT-UHFFFAOYSA-N 364.475 1.707 30 40 FDEB C/C=C/Cn1c(N/N=C(/C)c2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C 5621345 SCJMUXRACYFKBP-KEKNQWTQSA-N 368.397 1.541 30 40 FDEB C/N=C1/S/C(=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C(=O)N1C 408928462 BODJWBFMPCXQLZ-ZSSTZYNTSA-N 362.411 1.963 30 40 FDEB C#CCCOCCOCCOCCOC(=O)C(C)(C)Br 1570009230 KXWIWYOZTCEGKC-UHFFFAOYSA-N 351.237 1.776 30 40 FDEB C=C1C(=O)[C@]23[C@@H](O)[C@@H]1CC[C@@H]2[C@@]1(CO)[C@@H](O)CCC(C)(C)[C@H]1C[C@H]3O 257600691 WHSUEVLJUHPROF-OQYDICFGSA-N 350.455 1.039 30 40 FDEB biogenic,in-vitro C=CCn1c(=O)c2c(nc3n2C[C@H](C)CN3C2CCCCC2)n(C)c1=O 9519166 XIAKCBRPELHBBM-CYBMUJFWSA-N 357.458 1.872 30 40 FDEB C=CCNC(=O)N1C[C@@H]2CN(c3cc(-n4nc(C)cc4C)ncn3)C[C@H]2C1 2086894042 VDCNLZCONBBHIK-HOTGVXAUSA-N 367.457 1.543 30 40 FDEB CCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCOCC1 2317984 ADOYCEQNCRTYKG-CQSZACIVSA-N 353.426 1.990 30 40 FDEB CCN1/C(=N\C(=O)Cc2ccccc2Cl)S[C@@H]2CS(=O)(=O)C[C@@H]21 101314977 FJQKVEGUOYMOIS-LTUGMUNRSA-N 372.899 1.999 30 40 FDEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)cc1 101305812 PQWOFNAKUMAZCS-MMEFHMBZSA-N 354.453 1.243 30 40 FDEB N#Cc1nccnc1O[C@H]1CCCN(C(=O)COc2ccc(F)cc2)C1 225481707 QJTCPMGXLZOXCQ-HNNXBMFYSA-N 356.357 1.936 30 40 FDEB CC(C)(C)c1nnc(N/N=C/c2ccc(Br)cc2)n(N)c1=O 4279678 HCAMUPBLNRWVKT-CAOOACKPSA-N 365.235 1.858 30 40 FDEB C#CCOC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 3207378 YFTJQZVDDUXMCU-UHFFFAOYSA-N 365.436 1.268 30 40 FDEB O=c1nc(N/N=C/c2cc([N+](=O)[O-])ccc2O)[nH]nc1Cc1ccccc1 6663978 NPZKVQFWWSUGFO-VCHYOVAHSA-N 366.337 1.816 30 40 FDEB C#CC[C@@H](NC(=O)C1CCN(C(=O)OCc2ccccc2)CC1)C(N)=O 89261414 YXNYDMKPNSLWKQ-MRXNPFEDSA-N 357.410 1.029 30 40 FDEB N#Cc1cccc(NC(=O)C(=O)N[C@H](Cn2cncn2)c2ccccc2)c1 89487681 AVWRCWUUQPQBQJ-QGZVFWFLSA-N 360.377 1.646 30 40 FDEB C=CCN1C(=O)/C(=C\c2ccccc2N2CCOCC2)C(=O)NC1=S 220844247 OVIVOGNEQXOLAJ-OWBHPGMISA-N 357.435 1.336 30 40 FDEB N#Cc1cc(Br)ccc1C(=O)N1CCN2C[C@H](O)C[C@H]2C1 594385500 GAIOFLKAYSQFNI-QWHCGFSZSA-N 350.216 1.212 30 40 FDEB C=CCOc1c(Br)cc(C=Nn2nnnc2N)cc1OC 13138528 JEVZMQNMRFWVIZ-UHFFFAOYSA-N 353.180 1.473 30 40 FDEB CN1/C(=N/C(=O)Cc2ccccc2Cl)S[C@H]2CS(=O)(=O)C[C@@H]21 13571192 UXOXNQLMPNCODJ-XTJHUYNNSA-N 358.872 1.609 30 40 FDEB C=CCNC(=O)NC(=O)CN1CCC(C(=O)N2CCCCCC2)CC1 15544012 LOCXWHVXUMAHJM-UHFFFAOYSA-N 350.463 1.113 30 40 FDEB N#Cc1cccc(N2CCOC[C@@]3(CCCN(C(=O)C4(F)CC4)C3)C2)n1 1614928636 GBPSYGKHOJFHSI-SFHVURJKSA-N 358.417 1.901 30 40 FDEB C=CCNC(=O)C(=O)NC[C@@H](c1ccco1)N1CCc2ccccc2C1 22907290 ZJPSBRGTGSYENS-KRWDZBQOSA-N 353.422 1.797 30 40 FDEB C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1CCCN1[C@@]21C(=O)Nc2ccc(Cl)cc21 15972135 LBGGKMMUHOGCCZ-XTDOFWJNSA-N 371.824 1.753 30 40 FDEB C/C(O)=C1/C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(F)cc1 101152721 NIRJATXXTFGMFH-VZVUQDNOSA-N 362.401 1.832 30 40 FDEB C=CCN1C(=O)C(=O)N(CC(=O)N(Cc2ccccc2)[C@H](C)CC)C1=O 59407268 DNEOJYACNHJETF-CQSZACIVSA-N 357.410 1.791 30 40 FDEB CC(=O)OC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3cc(Cl)ccc3C#N)C(=O)[C@@H]12 6305622 AJHLEOXFHIXOIC-ATNYBXOESA-N 372.764 1.588 30 40 FDEB CC(=O)Nc1ccc(S(=O)(=O)/N=C(\N)Nc2nc3ccccc3o2)cc1 59428115 FGXCYKWNRVPBCN-UHFFFAOYSA-N 373.394 1.902 30 40 FDEB C[C@@H]1C[C@@H](C)CN(C(=O)CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)C1 12600425 ZHSATRWVCVYCDX-JZKQVHKSSA-N 368.437 1.830 30 40 FDEB CCCn1nc(C(=O)OCC(=O)N(C)C2(C#N)CCCCC2)ccc1=O 39573199 XXDMCIDNKYMXME-UHFFFAOYSA-N 360.414 1.495 30 40 FDEB CC(C)[C@@H](NC(=O)Cn1cnc(C#N)n1)c1ccc2c(c1)OCCCO2 14144310 UAAYSONEOFLVCI-GOSISDBHSA-N 355.398 1.825 30 40 FDEB CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1F 4993189 PIQHBMMSCVGEIT-KRWDZBQOSA-N 362.401 1.832 30 40 FDEB COc1cccc(N2C(=O)NC(=O)[C@H](/C=N/Cc3ccccn3)C2=O)c1 408531310 GRHIJSLVENNQPT-BKQORJHRSA-N 352.350 1.560 30 40 FDEB Cc1ccc(N2C[C@@H](/C(O)=N/c3nc(S(C)(=O)=O)n[nH]3)CC2=O)cc1 60242215 GNFZZVDEIHWETK-JTQLQIEISA-N 363.399 1.158 30 40 FDEB C=CCN([C@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1cc(C)ccc1OC 575421468 JJOUGIAQUKPTIP-MRXNPFEDSA-N 373.496 1.758 30 40 FDEB C=CCn1c(O)nnc1S(=O)(=O)CCc1ccc2c(c1)OC(F)(F)O2 585091618 QTPOCHVOESWOLO-UHFFFAOYSA-N 373.337 1.508 30 40 FDEB Cn1c(N2CCC(Nc3ccc(F)cc3)CC2)c(C#N)c(=O)n(C)c1=O 57140026 OABLIXUKTGSXMK-UHFFFAOYSA-N 357.389 1.176 30 40 FDEB CCOC(=O)/C(C#N)=c1\s/c(=C/c2ccc(OC)cc2)c(=O)n1CC 6497201 FFRQHHCPRUIAQS-BPWKPXGUSA-N 358.419 1.004 30 40 FDEB C=CCNC(=O)CN1CCN(C(=O)c2cc(O)nc3ccccc23)CC1 32274946 FTYFLOSLMMOWJA-UHFFFAOYSA-N 354.410 1.000 30 40 FDEB CCOC(=O)c1sc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2CC[C@H]3O2)c(C#N)c1C 102829664 MRWGDDDGIZBHSA-DDHJBXDOSA-N 360.391 1.772 30 40 FDEB CCN1/C(=N\C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 101314911 OKLXKDNTIRLKSW-MMEFHMBZSA-N 354.453 1.182 30 40 FDEB Cc1ccc(C(=O)NC2CC2)cc1/N=C1\N[C@@H]2CS(=O)(=O)C[C@H]2S1 33315002 UCDVBXVHPCBRHM-ZIAGYGMSSA-N 365.480 1.377 30 40 FDEB Cn1c(NCCOc2cccc3c2OC(C)(C)C3)c(C#N)c(=O)n(C)c1=O 25576647 NPCYDWFNWJABPQ-UHFFFAOYSA-N 370.409 1.160 30 40 FDEB COc1cccc(S(=O)(=O)/N=C(\O)[C@@H](C)NC(=O)c2ccco2)c1 58187637 CIBGSSXOXNZDFI-SNVBAGLBSA-N 352.368 1.752 30 40 FDEB C=CCN(C(=O)c1ccc(-n2nccc2C)cc1)[C@@H]1CCS(=O)(=O)C1 58266439 QIAWSTOFHWKADM-QGZVFWFLSA-N 359.451 1.996 30 40 FDEB CCOc1cc(/C=N\N2C(=O)CSC2=S)ccc1OCC(=O)O 409327108 IAKLETLNLMWYPN-UUASQNMZSA-N 354.409 1.743 30 40 FDEB C=CCN1/C(=N\C(=O)Cc2cccc(C)c2)S[C@H]2CS(=O)(=O)C[C@H]21 32501486 VMKRKMTWRKZNQQ-YTRIFDNDSA-N 364.492 1.821 30 40 FDEB CC(=O)C1=C(C)OC(=O)[C@]1(NS(=O)(=O)c1ccccc1)C(F)(F)F 96231760 WAWYJGAQOXSDTO-ZDUSSCGKSA-N 363.313 1.686 30 40 FDEB C=C1C(=O)[C@@]23C[C@H]1C[C@@H](O)[C@@H]2[C@]12CO[C@@H]4OC[C@](C)(CC[C@@H]1OC3=O)[C@@H]42 1772820132 VITOUEAQSWAQLD-PYQKTLMGSA-N 360.406 1.213 30 40 FDEB biogenic C[C@H](NC(=O)Cn1c(N)nc(C#N)c1C#N)C12CC3CC(CC(C3)C1)C2 12734223 RAUONYIRAFMWOO-NZWMYCLXSA-N 352.442 1.930 30 40 FDEB N#CC1(C(=O)N2CC[C@@H]3OCCN(Cc4cccnc4)[C@H]3C2)CCCC1 1565554328 OPPBWATYVHYJKC-ROUUACIJSA-N 354.454 1.967 30 40 FDEB CC(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)cc1 4123551 CIACCBJOGCAQLT-INIZCTEOSA-N 364.829 1.957 30 40 FDEB N#Cc1ccc(CN2CCN(C(=O)c3cccnc3-n3cncn3)CC2)cc1 40050192 FDJTUDURHGNSHJ-UHFFFAOYSA-N 373.420 1.492 30 40 FDEB N#Cc1ccc(C(=O)OCC(=O)N2CCN(c3ccccn3)CC2)cc1 16212149 VBFGTOXPCDYIRW-UHFFFAOYSA-N 350.378 1.459 30 40 FDEB Cc1ccc(C)c(N2/C(=N\C(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@H]32)c1 101312976 GEGKGZCQCLYEDQ-KRGDBVFUSA-N 363.464 1.819 30 40 FDEB COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H]2c3ccccc3[C@H]1[C@@]2(C#N)C(=O)OC 100644193 UBGCZCPWHWFJNO-AEBDBPTPSA-N 371.345 1.338 30 40 FDEB N#Cc1cccc(S(=O)(=O)N2CCN(CCOc3ccccc3)CC2)c1 24068019 FMYSQIOKTCFOBH-UHFFFAOYSA-N 371.462 1.944 30 40 FDEB C=CCOc1ccccc1C(=O)NC[C@@H]([C@H]1CCOC1)N1CCOCC1 47852408 QCRVKGFSALAAMO-WMZOPIPTSA-N 360.454 1.719 30 40 FDEB O=C1COc2ccc(/C(O)=N/S(=O)(=O)c3ccccc3F)cc2N1 48588093 IRYJNZWHRPDANL-UHFFFAOYSA-N 350.327 1.850 30 40 FDEB CCN(C(=O)[C@@H](C)OC(=O)c1ccc(C#N)cc1)[C@@H]1CCS(=O)(=O)C1 15706765 YCBXECGGPWUAKB-IUODEOHRSA-N 364.423 1.139 30 40 FDEB CC(=O)Nc1ccc(S(=O)(=O)N=C2NCN(C3CCCC3)CN2)cc1 19959128 IPGAUJPHXZURKC-UHFFFAOYSA-N 365.459 1.042 30 40 FDEB COc1cc(/C=N\n2cnnc2)cc(Br)c1OCC(=O)O 2775617 PJTOEPFVIGNMJL-XRVIQIRUSA-N 355.148 1.395 30 40 FDEB N#Cc1cnc(N2CCO[C@H](C(=O)N3CCSCC3)C2)c(Cl)c1 1888834321 CNCARPFKMRGRAY-ZDUSSCGKSA-N 352.847 1.387 30 40 FDEB N#Cc1ccnc(N2CCN(c3cc(O)nnc3-c3ccccc3)CC2)n1 1888896979 TZNKBMRKZSNAKY-UHFFFAOYSA-N 359.393 1.837 30 40 FDEB CCOc1ccc(S(=O)(=O)N(C)C2CN(c3nccnc3C#N)C2)cc1 1775973037 DTYYVJUMOFBWBP-UHFFFAOYSA-N 373.438 1.256 30 40 FDEB C=CCN1C(=O)c2ccc(C(=O)OCC(=O)NCC(F)(F)F)cc2C1=O 3508676 DVZSJXANIKBHDD-UHFFFAOYSA-N 370.283 1.304 30 40 FDEB COC(=O)c1cc(C#N)c(=O)n(CC(=O)N2c3ccccc3C[C@H]2C)c1 12816721 WLFMUSBMDNAAFJ-GFCCVEGCSA-N 351.362 1.484 30 40 FDEB CCOc1cc(/C=N/Nc2nc(=O)[nH]nc2C)cc(Br)c1O 3947244 SFGYYOGJAYCXOH-GIDUJCDVSA-N 368.191 1.786 30 40 FDEB Cc1nc2ccccc2c(=O)n1NC(=O)CO/N=C/c1ccccc1O 36615649 CMNXDGMEAQRWFK-VXLYETTFSA-N 352.350 1.531 30 40 FDEB CCOc1ccc2nc(N=C3NCN(C[C@H]4CCCO4)CN3)nc(C)c2c1 19320844 YXRQPWWZKLAUIS-OAHLLOKOSA-N 370.457 1.913 30 40 FDEB CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1cccc(OC)c1 102576508 DEAUCJYPJCFMPE-QLXQBBHQSA-N 368.480 1.702 30 40 FDEB N#Cc1cccnc1N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 14115077 KHBRNPWSYXFRSD-UHFFFAOYSA-N 364.377 1.742 30 40 FDEB N#Cc1ccc(OCCNC(=O)NCc2cc3c([nH]c2=O)CCC3)cc1 74208079 RJFBPNWNNKOLGZ-UHFFFAOYSA-N 352.394 1.613 30 40 FDEB C#CCOc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1OC 408593325 PHFBNGTYLSLRPF-IZZDOVSWSA-N 364.741 1.338 30 40 FDEB C=C[C@@H](CC)CC(=O)N1CCO[C@](C)(CNC(=O)Cc2cnc(C)o2)C1 1775990766 FCERMCQFOISVDC-HNAYVOBHSA-N 363.458 1.862 30 40 FDEB N#Cc1ccc(OC[C@@H](O)CNCC2(N3CCOCC3)CCCCC2)cc1 40160690 GPSHWQOTXKKQRI-IBGZPJMESA-N 373.497 1.923 30 40 FDEB CCOC(=O)c1oc2ccccc2c1Cn1c(=O)c(C#N)cn(CC)c1=O 10851810 FDFCFTIYIGNJIQ-UHFFFAOYSA-N 367.361 1.873 30 40 FDEB Cn1nc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)c2ccccc2c1=O 2660705 QSDBDUVATSYIFU-UHFFFAOYSA-N 362.345 1.601 30 40 FDEB Cc1cccc([C@@H]2C3=C(CCCC3=O)Nc3c2c(=O)n(C)c(=O)n3C)c1 4318772 GUYRQUSYFFILIR-OAHLLOKOSA-N 351.406 1.957 30 40 FDEB COc1ccccc1N1/C(=N/C(=O)C(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 5340034 JVYGGLOTVXCEQC-SWHNUFMDSA-N 368.480 1.953 30 40 FDEB COC(=O)C1(C(=O)OC)[C@H](c2ccccc2Cl)[C@@]1(C#N)C(=O)OC 18190147 NRWMPQWFNIMESQ-ABAIWWIYSA-N 351.742 1.453 30 40 FDEB N#Cc1nccc(N2CCCN(c3nc4ccc([N+](=O)[O-])cc4[nH]3)CC2)n1 581380534 XRHRLLLWDKLSAM-UHFFFAOYSA-N 364.369 1.849 30 40 FDEB Cc1cc(C)n(-c2ccc(N3CCN(c4ccnc(C#N)c4)CC3)nn2)n1 2086889414 UKSMERLADJSSCI-UHFFFAOYSA-N 360.425 1.872 30 40 FDEB N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl 101299212 ONAPRZMAZYXQKB-LWPKIGSASA-N 369.855 1.855 30 40 FDEB C=CCNC(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 12755534 VTMLHMXDORDMNX-UHFFFAOYSA-N 369.421 1.972 30 40 FDEB C=CCn1c(N/N=C/c2ccc(OC)cc2)nc2c1c(=O)[nH]c(=O)n2C 4285159 NOXIMQJGZHMRGH-VCHYOVAHSA-N 354.370 1.064 30 40 FDEB CC(=O)/N=C1C(=N\Nc2cc(Cl)ccc2Cl)\C(=O)NN\1C(C)=O 17779075 BVUGKULTIQWCBI-IQFAJJLVSA-N 356.169 1.600 30 40 FDEB N#Cc1cccc(CN2CCOC[C@@]3(CC[C@@H](Cn4cncn4)O3)C2)c1 306139091 SPCPKSIGXARGOY-RBUKOAKNSA-N 353.426 1.600 30 40 FDEB CC(C)N1CCC[C@@H](N2CCN(C(=O)c3ccc(C#N)cc3)CC2)C1=O 95998248 CAGKHRAYTDQSAK-GOSISDBHSA-N 354.454 1.715 30 40 FDEB Cc1ccc(N(CCC#N)C(=O)CN2C(=O)C(=O)N(C(C)C)C2=O)cc1C 31673284 XDHGPWQVVODMKQ-UHFFFAOYSA-N 370.409 1.749 30 40 FDEB CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@]14C[C@H]1C5=C(CC[C@@]13C4)C(=O)OC5)C2=O 1528997599 YMLOWDBXMNBTRC-JLFFNEMYSA-N 356.374 1.065 30 40 FDEB N#Cc1nccnc1O[C@@H]1CCCN(S(=O)(=O)C2CCCCC2)C1 225491166 ZWGBZVNNQJCCKP-CYBMUJFWSA-N 350.444 1.854 30 40 FDEB C=CCNC(=O)N1C[C@H]2CN(c3cc(-n4nc(C)cc4C)ncn3)C[C@@H]2C1 2086894043 VDCNLZCONBBHIK-HZPDHXFCSA-N 367.457 1.543 30 40 FDEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(CN3CCOCC3)o1)[C@H]1C=C[C@H]2C1 101021257 MREMLKNSZWUHNB-FBJXDXQOSA-N 355.394 1.253 30 40 FDEB C=CCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C(C)C)c1=N 100630603 BMLJEFWJCVLDIT-UHFFFAOYSA-N 351.410 1.934 30 40 FDEB CCOc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NC(C)(C)C#N)cc1 9134386 TXASUEZNIQEGEX-HNNXBMFYSA-N 365.455 1.657 30 40 FDEB C/C(=N\NS(=O)(=O)Cc1ccccc1)c1ccc(S(C)(=O)=O)cc1 98055323 VSLYAEGVGUMCMO-GHRIWEEISA-N 366.464 1.934 30 40 FDEB C=C1C(=O)O[C@H]2C[C@@]3(C)[C@H](O)CC[C@@](C)(O)[C@H]3[C@@H](OC(=O)/C(C)=C/C)[C@H]12 4073965 RDPOODRUMBKGIJ-QEHUEEJOSA-N 364.438 1.894 30 40 FDEB biogenic CCOc1cc(/C=N/O)cc(I)c1OCC(N)=O 5953424 ZCYJFCZVNNJAFV-LHHJGKSTSA-N 364.139 1.362 30 40 FDEB N#Cc1ccc(N2C[C@@]3(CCN(C(=O)[C@@H]4[C@H]5COC[C@H]54)C3)CC2=O)cc1 1565542929 JMANZEPRUVVEOK-QXOCSCLMSA-N 351.406 1.406 30 40 FDEB C=CCN1/C(=N/C(=O)CCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 5204549 IIEDWVBYPNEZPQ-MPOGACDISA-N 364.492 1.902 30 40 FDEB CCOCCCn1/c(=N\C(C)=O)c(C#N)cc2c(=O)n3ccccc3nc21 101144638 UKMACFWFBLQHCV-FXBPSFAMSA-N 365.393 1.395 30 40 FDEB COC(=O)/C(C#N)=N/Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 672247 CXXCTGUBGXSLBK-NBVRZTHBSA-N 350.400 1.326 30 40 FDEB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ncccc1C#N 12813827 QLZNTCOCJHUXDP-UHFFFAOYSA-N 351.410 1.865 30 40 FDEB CCOC(=O)C[n+]1nn(-c2ccccc2)c(O)c1C(=O)Nc1ccccc1 5274769 ZEHAOOXPIRXALZ-UHFFFAOYSA-O 367.385 1.681 30 40 FDEB CCN(C(=O)[C@H](C)Oc1ccc(C#N)cc1OC)[C@H]1CCS(=O)(=O)C1 14247452 XHQOZKIZAKSPFG-JSGCOSHPSA-N 366.439 1.370 30 40 FDEB CC(=O)OC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3cc(Cl)ccc3C#N)C(=O)[C@H]12 409301242 AJHLEOXFHIXOIC-ZXFNITATSA-N 372.764 1.588 30 40 FDEB C=CCNC(=O)CN(CC)S(=O)(=O)c1ccc(Br)cc1 39985172 JEPBFMSLKQEWNZ-UHFFFAOYSA-N 361.261 1.762 30 40 FDEB N#Cc1ccc(S(=O)(=O)NCc2ccc(Cn3cncn3)cc2)cc1 48230655 NXLIBOJIUBRRMC-UHFFFAOYSA-N 353.407 1.677 30 40 FDEB CCc1nc(N2C[C@@H]3CN(c4nccc(C#N)n4)C[C@@H]3C2)nc(O)c1F 1888859963 CVCLKZFHPVEFDU-PHIMTYICSA-N 355.377 1.118 30 40 FDEB CCCC[C@H](NC1=NS(=O)(=O)c2ccccc21)/C(O)=N/c1ncn[nH]1 23141222 HGSGCUJLOOKIOJ-NSHDSACASA-N 362.415 1.690 30 40 FDEB N#CC1(NC(=O)CN2CCN(C(=O)c3ccc(F)cc3)CC2)CCCC1 29659921 XFRAOFDPUFFTJQ-UHFFFAOYSA-N 358.417 1.536 30 40 FDEB N#Cc1ccccc1NC(=O)CSc1nnc(C2CC2)n1CC(N)=O 23350413 KOFCIVRFSQPMFF-UHFFFAOYSA-N 356.411 1.243 30 40 FDEB COCc1cc(C)n(CC(=O)Nc2ccc([N+](=O)[O-])cc2)c(=O)c1C#N 409368451 WMMOQOAUIPEJQK-UHFFFAOYSA-N 356.338 1.722 30 40 FDEB CN1/C(=N/C(=O)COc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21 9047852 ZLMCYZYMFFLCNR-XTJHUYNNSA-N 374.871 1.446 30 40 FDEB C=CCNC(=O)c1cccc(S(=O)(=O)N2CCC[C@](C)(C(=O)O)C2)c1 97165181 VBWYZFKOHKOMKB-KRWDZBQOSA-N 366.439 1.478 30 40 FDEB CC(C)(C)NC(=O)[C@H](C#N)c1nnc(N2CCOCC2)n1-c1ccccc1 95455123 SYYXYRUEXMQTGO-OAHLLOKOSA-N 368.441 1.626 30 40 FDEB Cc1csc(C(=NOC(=O)[C@@]23C[C@H]4CC[C@@]2(C)[C@@]4(C)CO3)C(N)=O)n1 341195822 JSUPKIFIQJFJPW-GEMNNEOKSA-N 363.439 1.779 30 40 FDEB N#Cc1ccc(CN2CCOC[C@@]3(CC(=O)N(c4ccncn4)C3)C2)cc1 585104954 WMLXQAMHYHNUBU-FQEVSTJZSA-N 363.421 1.604 30 40 FDEB CN(C)C(=O)C[C@]1(O)CCCN(c2nc(C(F)(F)F)ccc2C#N)C1 591618422 QGLYEPGYHWJYEO-OAHLLOKOSA-N 356.348 1.782 30 40 FDEB C#CCn1/c(=N/C(=O)CCCC)sc2cc(S(N)(=O)=O)ccc21 100875716 XYFDVMWKTWTTMD-ICFOKQHNSA-N 351.453 1.601 30 40 FDEB COc1ccc(N2/C(=N\C(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 101318774 JHYWYBHVLPOSFT-LTUGMUNRSA-N 365.436 1.210 30 40 FDEB C/C(=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc(O)cc1O 105465410 IWTQPPBXLBWRPV-LZYBPNLTSA-N 366.355 1.490 30 40 FDEB O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccccn1)c1cccs1 9009423 WNWDOJAGDPPRQT-HNNXBMFYSA-N 374.418 1.730 30 40 FDEB CN(C)c1ccc(N2CCN(c3nc4c(cc3C#N)COCC4)CC2)nn1 1889108026 ADECUOSIOYVARW-UHFFFAOYSA-N 365.441 1.209 30 40 FDEB N#CC1(C(=O)N2CCC3(CC2)CCN(c2cncnc2)C3=O)CCCC1 1565544212 BBALMODPIZMEMV-UHFFFAOYSA-N 353.426 1.906 30 40 FDEB N#C[C@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@@H]2c1ccc(Br)cc1 100157856 JQMUECXOAWSZJB-KWCYVHTRSA-N 359.183 1.638 30 40 FDEB COC(=O)c1ccc([C@@H]2c3cnn(C(C)C)c3NC(=O)[C@@H]2[N+](=O)[O-])cc1 100254792 VLWLYMRUWOVZSN-ZIAGYGMSSA-N 358.354 1.980 30 40 FDEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C\c1cc([N+](=O)[O-])ccc1O 100201971 SKYKGDXCMYRMOX-YSHAVDKXSA-N 353.334 1.687 30 40 FDEB CS[C@@H]1CS(=O)(=O)C/C1=N/OC(=O)Nc1cccc([N+](=O)[O-])c1 12953126 YUWLNBMGJJIDKW-UXEDPAHQSA-N 359.385 1.659 30 40 FDEB N#CC1(NC(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)CCCCC1 7019416 RMDMTEQTQRDFNE-FQEVSTJZSA-N 366.421 1.723 30 40 FDEB CC(/C=C/c1ccc([N+](=O)[O-])o1)=N/N1C[C@H](CN2CCOCC2)OC1=O 33838984 CMVOURRLBQVUFZ-NDVLSEMWSA-N 364.358 1.730 30 40 FDEB COC(=O)c1ccc(C(=O)NCC#CCOc2ccccc2C(N)=O)cc1 90743706 OCNMFJKRVWZZGS-UHFFFAOYSA-N 366.373 1.384 30 40 FDEB Cc1cc(C)n(-c2ccc(N3CCN(c4cccnc4C#N)CC3)nn2)n1 1889145772 OIKGSBGSJWCFEO-UHFFFAOYSA-N 360.425 1.872 30 40 FDEB N#Cc1cccnc1N1C[C@H]2CN(c3nc4c(cc3C#N)COCC4)C[C@H]2C1 2086992534 BHKLLQUSYAGSFH-HDICACEKSA-N 372.432 1.865 30 40 FDEB CC(=O)Nc1ccc(S(=O)(=O)NC2=CC(=O)C(=O)c3ccccc32)cc1 1692558 PWZPWXXMWJIWPO-UHFFFAOYSA-N 370.386 1.730 30 40 FDEB N#CCCN(CCC#N)C(=O)COC(=O)c1cc(Br)c[nH]1 22886556 TWDBNOJPCWZZGY-UHFFFAOYSA-N 353.176 1.590 30 40 FDEB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3cccc(C#N)c3)C2=O)o1 58194821 HZEBOZYVTRXPLE-SFHVURJKSA-N 352.350 1.865 30 40 FDEB COc1ccc(N2/C(=N/C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 5205390 RWXCQBJCPMJCAN-QPRSIOOTSA-N 366.464 1.707 30 40 FDEB C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCc1ccc(F)cc1 73743379 SUCOCIXFQCZVFO-UHFFFAOYSA-N 355.369 1.996 30 40 FDEB CN(C)c1ccnc(N2CCN(c3nc4c(cc3C#N)COCC4)CC2)n1 1889108027 AMIXKAFHRGRSPS-UHFFFAOYSA-N 365.441 1.209 30 40 FDEB C=CCN1/C(=N/C(=O)Cc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 5203766 KMOKRDQEJFRCCY-QPRSIOOTSA-N 350.465 1.512 30 40 FDEB C[C@]12C=C[C@H]([C@@H]3[C@]1(C)[C@@]1(C)O[C@]31C)n1c(=O)n(-c3ccccc3)c(=O)n12 104285180 QISZJRBZRTYOQY-PGTOZNMBSA-N 351.406 1.824 30 40 FDEB N#CCN(C(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CC1 60166952 PYXPLRWMXFHISE-UHFFFAOYSA-N 361.467 1.918 30 40 FDEB N#CCCN(CCC(F)(F)F)C(=O)Cn1nc2n(c1=O)CCCCC2 79071126 QCMFLVDIGOEAKA-UHFFFAOYSA-N 359.352 1.466 30 40 FDEB C=C(C)CN1CCN(C[C@@H](CC(=O)Nc2cccc(O)c2)C(=O)O)CC1 71283263 JMHAHCXCISMYAR-OAHLLOKOSA-N 361.442 1.615 30 40 FDEB CCCNC(=O)c1cccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@H]3S2)c1 71328687 JHLNNCKCDKLYDI-QWHCGFSZSA-N 353.469 1.316 30 40 FDEB C=CCOC[C@@]12CCCO[C@H]1CCN(S(=O)(=O)c1cccnc1)C2 96039692 QXSPWKKNOZAYOK-IRXDYDNUSA-N 352.456 1.844 30 40 FDEB CN(C(=O)c1ccc2ncsc2c1)C1CN(c2nccnc2C#N)C1 1775972820 XFWYUKBIXSYPMT-UHFFFAOYSA-N 350.407 1.919 30 40 FDEB C=CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C)ccc1OC 298864652 IHEYHLOATCNVKN-CYBMUJFWSA-N 359.469 1.367 30 40 FDEB O=C(N/C=N\O)C1=NO[C@H](CNc2ncc(C(F)(F)F)cc2Cl)C1 13470629 JMTKRDBWAABAMB-ZETCQYMHSA-N 365.699 1.844 30 40 FDEB COC1(OC)N=C(N)[C@@]2(C#N)[C@H](c3ccccc3Br)[C@@]12C#N 19874873 IYKIDNLJJOXKMM-IACUBPJLSA-N 361.199 1.884 30 40 FDEB COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@H]1c1cccc(C)c1 9926602 RXYZLAUAOYMMIM-MRXNPFEDSA-N 366.417 1.958 30 40 FDEB C#CCNC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 14232090 LPXCHPQVJFYXCS-UHFFFAOYSA-N 361.467 1.215 30 40 FDEB Cc1ccc(NC(=O)COC(=O)c2ccc(/C=N/NC(N)=S)cc2)cc1 409212809 QPMUYSJJCASGDZ-KEBDBYFISA-N 370.434 1.958 30 40 FDEB Cc1c(C(=O)n2ncc(C#N)c2N)cnn1-c1ccc(C(F)(F)F)cn1 89544922 WIIRPUIKMHOOAJ-UHFFFAOYSA-N 361.287 1.933 30 40 FDEB N#Cc1nccnc1O[C@H]1CCCN(C(=O)c2cccc3c2OCCO3)C1 225487174 LTBYNXBVRANZNZ-ZDUSSCGKSA-N 366.377 1.803 30 40 FDEB C=CCN1/C(=N\C(=O)CCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101224989 IIEDWVBYPNEZPQ-WPIBOPBSSA-N 364.492 1.902 30 40 FDEB N#CC1(NC(=O)CN2CCN(C(=O)c3cccs3)CC2)CCCCC1 36383851 DUHPQPSJOZHODA-UHFFFAOYSA-N 360.483 1.849 30 40 FDEB C#CCNC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OC 12767806 LPLYOPTXOAXLNX-UHFFFAOYSA-N 370.430 1.810 30 40 FDEB N#Cc1ncn(CC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)n1 12894255 JPXQECTWAUKAPZ-UHFFFAOYSA-N 362.275 1.388 30 40 FDEB C=CCn1c(N/N=C(\C)c2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C 13510618 DDEQXOSNTQUXKF-KEBDBYFISA-N 354.370 1.151 30 40 FDEB C=C(C)Cn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O 4249249 KWONCXZYDZFZRJ-UHFFFAOYSA-N 365.437 1.883 30 40 FDEB CCOC(=O)c1ccc(N2CCCN(c3ccc(C#N)c(N)n3)CC2)nc1 515870406 YCYXJGWQACLIMI-UHFFFAOYSA-N 366.425 1.824 30 40 FDEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)[C@@H](O)CO 4897155 AWWCEQOCFFQUKS-FJWDNACWSA-N 364.482 1.573 30 40 FDEB biogenic N#C[C-](C#N)[C@H](c1cccnc1)[C@H](C(N)=O)[n+]1ccc(-c2ccncc2)cc1 100670530 MKMNQDXWOMZZES-VQTJNVASSA-N 368.400 1.863 30 40 FDEB CC(=O)N1c2ccc(C(=O)Cn3nc(C)c(C)c(C#N)c3=O)cc2C[C@H]1C 24828763 LCXDEUWPZNUSSM-LLVKDONJSA-N 364.405 1.912 30 40 FDEB O=C(NO)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1 12560972 YNSHMLZFNCCMAS-ZETCQYMHSA-N 369.262 1.417 30 40 FDEB C=CCO[C@H](C)C(=O)Nc1nnc(NS(=O)(=O)c2ccccc2)s1 58367472 HYGDEPYUEVSNTE-SNVBAGLBSA-N 368.440 1.869 30 40 FDEB CCc1ccc(S(=O)(=O)N2CC[C@@H](Oc3nccnc3C#N)C2)s1 225804787 MNZBUWVLPWBTRP-LLVKDONJSA-N 364.452 1.814 30 40 FDEB N#Cc1nc(C2CC2)oc1N1CCN(S(=O)(=O)c2ccccc2)CC1 32827802 OZNKAUMQUVXKLF-UHFFFAOYSA-N 358.423 1.935 30 40 FDEB COc1ccc(OC)c(N2/C(=N/C(C)=O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 103730120 ZWVWEBUVLASKDE-NCJNIDAQSA-N 370.452 1.325 30 40 FDEB C=C(C)C(=O)O[C@H]1C[C@]23O[C@H]2CC/C(=C/[C@H]2OC(=O)C(=C)[C@H]12)CO[C@@H]3O 104107851 ZGXVZQZFVYSUDU-ZNBIVFLYSA-N 362.378 1.169 30 40 FDEB Cc1cnn(CC(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)c1 56715094 MCEGATQHWTZPPV-UHFFFAOYSA-N 363.425 1.580 30 40 FDEB COC(=O)c1cc(C#N)c(=O)n(CC(=O)NCCc2ccc(F)cc2)c1 25962777 UWWMWLZZDONUTI-UHFFFAOYSA-N 357.341 1.005 30 40 FDEB N#Cc1ccccc1CN1CCN(S(=O)(=O)N2CCCCCC2)CC1 24245007 XKPZCMYUCSKWBX-UHFFFAOYSA-N 362.499 1.797 30 40 FDEB CS[C@@H]1C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(CC(=O)O)C(=O)N1C 62716239 NBULVBRLSFDZBI-OAHLLOKOSA-N 350.352 1.710 30 40 FDEB CC1CCC2(CC1)NC(=O)N(NC(=O)[C@H](C)Oc1ccc(C#N)cc1)C2=O 18023344 HHYLOWMHMJGKCT-MLZJXEJWSA-N 370.409 1.857 30 40 FDEB O=C1CCCC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)c1c([nH]c(=O)[nH]c1=O)N2 18199382 IQDICNMLJNSKHL-LBPRGKRZSA-N 354.322 1.536 30 40 FDEB C=CCNC(=O)COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1 22249178 ZDUICWUMFTVEAM-UHFFFAOYSA-N 374.846 1.042 30 40 FDEB N#Cc1c(-c2ccccc2)[n+]([O-])c2cc(N3CCOCC3)c(F)cc2[n+]1[O-] 6659142 VRUBTLQQCZRIEQ-UHFFFAOYSA-N 366.352 1.621 30 40 FDEB C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)N1CC[C@H](Oc2nccnc2C#N)C1 230160541 XMAGREGPYQLIER-DCGLDWPTSA-N 366.377 1.556 30 40 FDEB C#CCSc1nc(N)c(NC(=O)c2cccc([N+](=O)[O-])c2C)c(=O)[nH]1 5082328 CPGKGSFTYVAWMF-UHFFFAOYSA-N 359.367 1.546 30 40 FDEB C=CCN1CCOC[C@@]2(C1)CN(S(=O)(=O)c1sccc1C)CCO2 2055816053 LPLPTFOAQKCXRL-MRXNPFEDSA-N 372.512 1.334 30 40 FDEB CC(=O)Nc1ccc(S(=O)(=O)NC2=CC(=O)c3ccccc3C2=O)cc1 1698329 APUWQFLSBHLWKO-UHFFFAOYSA-N 370.386 1.886 30 40 FDEB CN1C(=O)c2ccc(C(=O)OCC(=O)Nc3sccc3C#N)cc2C1=O 25203436 USDFJXHQERWCIA-UHFFFAOYSA-N 369.358 1.641 30 40 FDEB Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccccn1 13693623 MJPRTSZOVFNJEF-MRXNPFEDSA-N 369.425 1.561 30 40 FDEB COc1ccc(CNC(=O)COCC(=O)Nc2ccc(C#N)cc2)cc1 4699669 QLAHJAAAJVOSIC-UHFFFAOYSA-N 353.378 1.838 30 40 FDEB CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1F 4993187 PIQHBMMSCVGEIT-QGZVFWFLSA-N 362.401 1.832 30 40 FDEB COc1ccc(CNC(=O)[C@@H](C)Sc2ncc(C#N)c(N)n2)cc1OC 7204595 HRNDKSUOHQHTMH-SNVBAGLBSA-N 373.438 1.745 30 40 FDEB COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2ccc(C#N)cc2)c1 16120375 PPKPKNJUOQPLMA-UHFFFAOYSA-N 374.374 1.932 30 40 FDEB COC(=O)c1cncc(C(=O)N2CCN(c3ncccc3C#N)CC2)c1 89404376 GSCZXKAADWENHP-UHFFFAOYSA-N 351.366 1.097 30 40 FDEB CCOC(=O)COc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1 409355646 DTCUPQZIKDDSOB-UHFFFAOYSA-N 367.361 1.926 30 40 FDEB CC1(C)C[C@@]1(C(=O)N1CC(n2cc(C#N)c(O)nc2=O)C1)c1ccccc1 600834776 YUZMEQNDEXIAOH-FQEVSTJZSA-N 364.405 1.572 30 40 FDEB C=CCn1c(N2CCC(C(=O)NCC(=O)OC)CC2)nc2ccccc21 12116483 FEVBTHABXPCPLX-UHFFFAOYSA-N 356.426 1.728 30 40 FDEB CS(=O)(=O)N(CC(=O)Nc1cccc([N+](=O)[O-])c1)c1cccc(C#N)c1 12735167 SZVQAWGRJYGDDO-UHFFFAOYSA-N 374.378 1.871 30 40 FDEB CC(=O)Nc1ccc([C@@H]2[C@]3(C#N)C(N)=N[C@@]4(OC[C@@H](C)O4)[C@]23C#N)cc1 19933450 BSINTIDTJRIJIO-OSNWTYDCSA-N 351.366 1.222 30 40 FDEB C/C(=N/NC(=N)N)c1ccc(Oc2ccc(/C(C)=N/NC(=N)N)cc2)cc1 8637293 IYZZCNSHNSLCKV-QEUMEHMPSA-N 366.429 1.893 30 40 FDEB COc1cccc(N2/C(=N/C(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 5246973 XIUIXJYRWHLOGJ-TWWIOWFMSA-N 365.436 1.210 30 40 FDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccccc2F)CC1 6331049 KVNZPAWEZORYIL-UHFFFAOYSA-N 373.409 1.844 30 40 FDEB C=CCN1C(=O)/C(=C\NC[C@]2(C)C[C@@H](O)CC(C)(C)C2)C(=O)NC1=S 19535496 GNMAUULCZHCYGS-SCPZVKRDSA-N 365.499 1.467 30 40 FDEB N#Cc1ccnc(N2CCN(C(=O)Cn3cnc4ccccc4c3=O)CC2)c1 30940029 MFRVZPDLOMHJOW-UHFFFAOYSA-N 374.404 1.012 30 40 FDEB O=C(O)[C@@H](CS)n1ccc2c(nnc3c(-c4ccccc4)cnn32)c1=O 40388233 ZWUSELPTOBRVTR-CYBMUJFWSA-N 367.390 1.662 30 40 FDEB C#CCCCCC(=O)N1CCC[C@@H](N2CCN(C(=O)C3CCC3)CC2=O)C1 1775989331 KVKLXCHSSVNZBG-GOSISDBHSA-N 373.497 1.642 30 40 FDEB COc1ccc(S(=O)(=O)/N=C(\N)NCCc2ccccc2)cc1F 22625400 WVPNULQKVNLAQJ-UHFFFAOYSA-N 351.403 1.670 30 40 FDEB CCN(CCC#N)c1ccc(CNC[C@@H](O)CN2CCOCC2)c(C)c1 8428750 MZNZCVZKTNAPSP-HXUWFJFHSA-N 360.502 1.518 30 40 FDEB C=CCNC(=O)CN1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1 36391732 UPPCKBSQEQBGKU-UHFFFAOYSA-N 365.499 1.220 30 40 FDEB COc1cc(/C=C/C(=O)OCC(=O)N2CCOCC2)ccc1OCC#N 3359933 UNKXKFPBEYQNKC-HWKANZROSA-N 360.366 1.013 30 40 FDEB CNC(=O)/C(C#N)=c1\s/c(=C/c2ccccc2)c(=O)n1-c1ccccc1 4540080 UKQALJJCCRIGMU-ZOUWJBNWSA-N 361.426 1.148 30 40 FDEB CCOC(=O)[C@@H](NC(C)=O)/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 16968423 IPWYXJNBNACLSY-MJOIQJIUSA-N 367.318 1.359 30 40 FDEB CC(C)N1CCc2c(sc(NC(=O)CN3C(=O)CCC3=O)c2C#N)C1 4087008 IITVKDRZXMJUJV-UHFFFAOYSA-N 360.439 1.474 30 40 FDEB CC(=O)Nc1nc(C(=O)O[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)cs1 40072820 PSHCEOIQQSKEJO-BJOHPYRUSA-N 352.416 1.701 30 40 FDEB CCN(C(=O)[C@@H](C)Oc1ccc(C#N)cc1OC)[C@@H]1CCS(=O)(=O)C1 14247446 XHQOZKIZAKSPFG-TZMCWYRMSA-N 366.439 1.370 30 40 FDEB C[C@H](OC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12)C(=O)Nc1ccc(C#N)cc1 5876866 HYVPZVGNJARTQT-MIUNTBIASA-N 373.434 1.882 30 40 FDEB N#Cc1nccnc1O[C@@H]1CCCN(C(=O)c2cccc3c2OCCO3)C1 225487145 LTBYNXBVRANZNZ-CYBMUJFWSA-N 366.377 1.803 30 40 FDEB N#Cc1cc(Br)cnc1N1CCO[C@H](C(=O)NC2CC2)C1 1889070472 NMRMHXRGDNIFPV-LBPRGKRZSA-N 351.204 1.200 30 40 FDEB COc1ccc(CCNC(=O)C(=O)Nc2ccccc2C#N)cc1OC 4583621 VVAICXHJXLWDFQ-UHFFFAOYSA-N 353.378 1.873 30 40 FDEB N#Cc1nccnc1O[C@@H]1CCN(C(=O)[C@@H]2Cc3ccccc3CO2)C1 225803353 MVJOSAVJYBUMAQ-WBVHZDCISA-N 350.378 1.469 30 40 FDEB CC(=O)N1CCc2c(sc(NC(=O)c3ccc(C#N)cc3)c2C(N)=O)C1 4280380 IUPMHBBDULVEGI-UHFFFAOYSA-N 368.418 1.876 30 40 FDEB C=CCn1cc[n+](CC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)c1 7058751 JMQSRGZCRVZVES-UHFFFAOYSA-O 358.374 1.174 30 40 FDEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(C)cccc1C 101309991 IQHOIKXLRSJZMY-MSPKJWORSA-N 368.480 1.551 30 40 FDEB Cc1cc(=O)n(CC(=O)Nc2ccc(F)cc2)c(SCC(N)=O)c1C#N 6586183 VPPFXZBWWHZGPE-UHFFFAOYSA-N 374.397 1.384 30 40 FDEB C=CCN(CCS(=O)(=O)CCC(N)=O)Cc1ccc(Cl)s1 15292917 DQVNZQCQVUVEFJ-UHFFFAOYSA-N 350.893 1.680 30 40 FDEB CC(C)N1C(=O)N[C@@H]2CN(C(=O)NCc3ccc(C#N)c(F)c3)CC[C@@H]21 564173048 JDRVHQKETZRMTB-CVEARBPZSA-N 359.405 1.783 30 40 FDEB CC(C)(C)S(=O)(=O)[C@@H]1CCN(S(=O)(=O)c2ccccc2C#N)C1 96103450 NJIZGBRFPXPRFQ-CYBMUJFWSA-N 356.469 1.535 30 40 FDEB CCN1/C(=N\C(=O)Cc2ccccc2OC)S[C@H]2CS(=O)(=O)C[C@@H]21 101315049 SZFYESHLIRDEGC-SPWPSQOPSA-N 368.480 1.355 30 40 FDEB COc1cc(C#N)ccc1OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O 13445669 SMWACCKLLDGIKM-HNNXBMFYSA-N 354.362 1.758 30 40 FDEB C=CCn1c(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n[nH]c1=S 6456687 VXMUUNGKNUTJAC-UHFFFAOYSA-N 366.468 1.815 30 40 FDEB C#CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(C)=O)cc2)c1 16201661 ZYSMEWHFUHNYTC-UHFFFAOYSA-N 371.418 1.809 30 40 FDEB O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@H]2c2ccc(O)cc2)c2ccccc21 18201098 KQEKCZLFZFROSZ-ZDUSSCGKSA-N 359.341 1.934 30 40 FDEB Cc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 242701948 WULAHSGCNHNZAB-CPUCHLNUSA-N 353.440 1.968 30 40 FDEB N#C/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccn1 5559707 LQKSZHVXWMCOOD-HEHNFIMWSA-N 371.422 1.442 30 40 FDEB C=C(Br)CNC(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1 58418259 YYLDQQVWZBQIGG-LBPRGKRZSA-N 351.204 1.131 30 40 FDEB C#CCNC(=O)CN1CCCN(C(=O)C2(c3cccc(F)c3)CC2)CC1 95959858 ABQLWQOKGYPEFB-UHFFFAOYSA-N 357.429 1.141 30 40 FDEB C=CCn1c(N/N=C(\C)c2ccccc2O)nc2c1c(=O)n(C)c(=O)n2C 4812814 FUSOMUFJSNPMHC-RGVLZGJSSA-N 368.397 1.161 30 40 FDEB COc1cc(Br)cc(/C=N/n2c(=S)[nH]nc(C)c2=O)c1O 8228574 JMLGUHKORSXXGW-LHHJGKSTSA-N 371.216 1.968 30 40 FDEB O=C(C1=C(O)C(=O)N(CCNCCO)[C@@H]1c1ccccc1)c1ccccc1 20314872 NLFAMKMBDYRYNP-GOSISDBHSA-N 366.417 1.847 30 40 FDEB Cc1cnnn1Cc1nnn2c1CN(C(=O)C1(C#N)CCCC1)CCC2 1565556098 WWSYGNDXYXWFAC-UHFFFAOYSA-N 354.418 1.043 30 40 FDEB C#CCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cccc(OCC)c21 100910403 VTNDGYIKIUAPRI-HNENSFHCSA-N 371.418 1.311 30 40 FDEB C[C@](C#N)(NC(=O)CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)C1CC1 5680156 HQAHHXWJZRJPJD-MSOLQXFVSA-N 372.450 1.640 30 40 FDEB COc1cc([C@@H]2C3=C(CCCC3=O)Nc3c(C(N)=O)cnn32)ccc1O 40267347 RGGDRQJLEKLCEG-MRXNPFEDSA-N 354.366 1.718 30 40 FDEB CO[C@H]1[C@H](COS(=O)(=O)c2ccc(C)cc2)O[C@H]2OC(C)(C)O[C@@H]21 5063603 LLDNGDWGHIJMCN-XQLPTFJDSA-N 358.412 1.592 30 40 FDEB N#Cc1ccc(S(=O)(=O)NCc2ccccc2CN2CCOCC2)cc1 12858694 UECYQWWOACVBJC-UHFFFAOYSA-N 371.462 1.869 30 40 FDEB CC/N=C1\S/C(=C2\C(=O)N(CC(=O)O)c3ccccc32)C(=O)N1CC 5552176 DHCJOVBZDMHVFB-ZHBRIHKXSA-N 359.407 1.800 30 40 FDEB CCc1cccc2c(C(=O)Cn3c(=O)c(C#N)cn(CC)c3=O)c[nH]c12 10851923 KCCJEFJXAUVHDU-UHFFFAOYSA-N 350.378 1.828 30 40 FDEB C=CCNC(=O)C(=O)N[C@@H](C)C(=O)Nc1cc(C)c(Cl)cc1OC 32778540 CNPXWEOTNJHHRZ-JTQLQIEISA-N 353.806 1.402 30 40 FDEB O=C1CSC(=S)N1/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 409327515 KLEAZPLIGFSOTG-OVCLIPMQSA-N 366.424 1.626 30 40 FDEB C=CCN1/C(=N/C(=O)c2ccc(OC)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21 13624985 WDONSPCOXWHSFW-SZGQWAQFSA-N 366.464 1.592 30 40 FDEB C=C1C(=O)O[C@H]2[C@@H](OC(=O)C=C(C)C)C(C)=C3C(=O)C=C(C)[C@@H]3[C@@H](O)[C@@H]12 35458503 SNZHVLUQMJWWPN-SXXASDTRSA-N 358.390 1.798 30 40 FDEB biogenic,in-vitro COc1ccccc1N1CCN(Cc2cc(=O)c(OCC#N)co2)CC1 56949898 QMHIXHDHYSBBIK-UHFFFAOYSA-N 355.394 1.873 30 40 FDEB Cc1nn(C)c(-n2cccn2)c1/C(O)=N/C1CCN(c2nccn2C)CC1 328750718 MVGVSKGHNTVSSO-UHFFFAOYSA-N 368.445 1.621 30 40 FDEB CCCn1c(N/N=C\C=C\c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 13550510 ZGHYREVFGFLECC-QBWRGEQUSA-N 352.398 1.944 30 40 FDEB O=c1c2ccccc2nnn1CC/C(O)=N/c1nc(C(F)(F)F)n[nH]1 26253450 IKEMQJTZQJVIIW-UHFFFAOYSA-N 353.264 1.607 30 40 FDEB COc1ccc(N2/C(=N/C(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 5306831 JHYWYBHVLPOSFT-RGHHBTPQSA-N 365.436 1.210 30 40 FDEB CCOC(=O)c1sc(N)c(C#N)c1CN1CCN(c2ncccn2)CC1 16483356 OZICHAGSNHVAKQ-UHFFFAOYSA-N 372.454 1.491 30 40 FDEB C=CCN(CC=C)C(=O)CN1C(=O)N[C@](C)(c2ccc(OC)cc2)C1=O 8889251 WPIXNZXQEYVXPY-LJQANCHMSA-N 357.410 1.663 30 40 FDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1 8554944 ZYIVPKUPDXTTBX-DBRGVAOPSA-N 356.444 1.485 30 40 FDEB C=CCN1C(=O)/C(=C/c2cccn2-c2ccc(O)cc2)C(=O)NC1=S 408967831 XNJQZGJFEUSJEK-RVDMUPIBSA-N 353.403 1.996 30 40 FDEB COc1ccc(N2C(=O)NC(=O)[C@@H](C=Nc3ccc(OC)nn3)C2=O)cc1 408536474 ROLFSEXOTDYFBU-GFCCVEGCSA-N 369.337 1.095 30 40 FDEB C=CCOC(=O)[C@@H](C)OC(=O)CCCCC(=O)O[C@H](C)C(=O)OCC=C 5735065 FAYPPRSDCPNZPC-ZIAGYGMSSA-N 370.398 1.869 30 40 FDEB CCn1cnc2c(N3C[C@@H]4CN(c5nccc(C#N)n5)C[C@H]4C3)ncnc21 1888900832 MNAWAEQASFIVDQ-CHWSQXEVSA-N 361.413 1.080 30 40 FDEB C#CCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cc(Cl)ccc21 100875253 AONXYKCHLCZQBB-VLGSPTGOSA-N 361.810 1.566 30 40 FDEB COC1(OC)/C(=N\NS(=O)(=O)c2ccc(C)cc2)[C@H]2C[C@@H]1[C@H]1C[C@H]21 104202076 CAAFRKPSFVCDHF-MNRDWRIMSA-N 350.440 1.904 30 40 FDEB C#CCN(Cn1nc(CCC(N)=O)n(C)c1=S)[C@H]1CCc2ccccc21 54516379 TWIQEHPRMJPTID-INIZCTEOSA-N 369.494 1.949 30 40 FDEB CC(=O)NS(=O)(=O)Oc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1 17076060 ZYIIDOZEXJSDII-UHFFFAOYSA-N 371.370 1.909 30 40 FDEB COc1cccc(N2/C(=N/C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 5244055 NFMPKKMNCOIMIE-SZGQWAQFSA-N 366.464 1.707 30 40 FDEB N#Cc1ccc(OC2CCN(C(=O)N[C@H]3CC[S@](=O)C3)CC2)c(F)c1 588628830 PSTJXXPWTWRLOL-CANCMXDXSA-N 365.430 1.771 30 40 FDEB Cc1c2c(n3c(nc4ccccc43)c1C#N)O[C@H]1NC(=S)NC(=O)C1=C2 5336678 OKRNEWNDSNGWAK-MRXNPFEDSA-N 361.386 1.774 30 40 FDEB C[C@@H]1CCCCN1C(=O)CN1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1 12537113 ZWAOUMSHAJQZDO-OAHLLOKOSA-N 371.441 1.989 30 40 FDEB CCC[C@H]1[C@H](c2ccc(OC)cc2)C(C#N)(C#N)[C@]2(C#N)C[C@]1(O)NC2=O 100713375 YLKIZWGGFIUOGY-ZTTFOMCMSA-N 364.405 1.961 30 40 FDEB C[C@H](C#N)CSc1ccccc1NC(=O)CN1CCS(=O)(=O)CC1 65453421 NMMXJXPEOSWLBR-CYBMUJFWSA-N 367.496 1.607 30 40 FDEB CSCCc1[nH]c(NC(=O)CSc2nc(N)n[nH]2)c(C#N)c1C 15106301 WUEMMWQRMMOCJS-UHFFFAOYSA-N 351.461 1.531 30 40 FDEB CCc1cccc2c(C(=O)Cn3c(=O)c(C#N)c4n(c3=O)CCC4)c[nH]c12 7862117 XMCXLXBOIJEXRM-UHFFFAOYSA-N 362.389 1.754 30 40 FDEB O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccccn1)c1ccco1 9014429 RSVWHFPQQHQRPG-OAHLLOKOSA-N 358.350 1.262 30 40 FDEB C=CCN1CC[C@@]2(CN(Cc3cnn(C)c3)C[C@@H]2c2nccs2)C1=O 306125148 CIBPKWYBUBPLPR-QAPCUYQASA-N 357.483 1.881 30 40 FDEB C[N+]1=C2C=CC=CC=C2SC12C([N+](=O)[O-])=CC(=[N+]([O-])O)C=C2[N+](=O)[O-] 17595868 IAGYAQKALGBMNV-UHFFFAOYSA-N 363.331 1.198 30 40 FDEB CN1CCN(CC#CCOC2CCN(Cc3cccc(C#N)c3)CC2)CC1 1889096844 RLIKZLAVKUKPRL-UHFFFAOYSA-N 366.509 1.790 30 40 FDEB C=CCNC(=O)[C@@H](C)N1CCCN(S(=O)(=O)c2ccc(C)cc2)CC1 24953850 HEKODEQOPQPVEE-MRXNPFEDSA-N 365.499 1.382 30 40 FDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 17044073 HBKOIPNJBDGDQW-PDOPJTIDSA-N 358.872 1.957 30 40 FDEB N#Cc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)c(F)c1 6392027 FRJBOHAWKNNKRI-UHFFFAOYSA-N 355.354 1.994 30 40 FDEB CC[C@@H](C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1C)c1ccccc1 9049927 YCFKQMHGCGHCBD-SOBOKIQPSA-N 352.481 1.907 30 40 FDEB CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1ccc(S(C)(=O)=O)cc1 3552897 NWVSZFFFJWMTOG-MRXNPFEDSA-N 352.412 1.301 30 40 FDEB C=CCO[C@H](C)C(=O)N[C@]12CCC[C@H]1N(C(=O)c1csc(O)n1)CC2 1775990911 ICBSOKYIDDOHEU-NDGTYSDOSA-N 365.455 1.693 30 40 FDEB CC(=O)N1CCC(=NNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1 4863598 RCNHQVKSANOQIV-UHFFFAOYSA-N 354.388 1.180 30 40 FDEB COC(CNC[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@H]3C[C@@H]21)OC 12884833 QYBZORASFQWCSU-YALWORMISA-N 353.459 1.722 30 40 FDEB biogenic N#Cc1ccc(OCC(=O)OCC(=O)Nc2sccc2C(N)=O)cc1 6603044 FGHCVDDPCJZTBR-UHFFFAOYSA-N 359.363 1.279 30 40 FDEB CN1/C(=N/C(=O)Cc2ccccc2Cl)S[C@@H]2CS(=O)(=O)C[C@@H]21 8992652 UXOXNQLMPNCODJ-LQTLPLJTSA-N 358.872 1.609 30 40 FDEB C#CCN(C[C@H]1CCCO1)C(=O)NCCn1ncc2ccccc2c1=O 72287028 SBYDHSNFFBOZDC-MRXNPFEDSA-N 354.410 1.220 30 40 FDEB O=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 247346225 UOOBEXJRWJXLJQ-RBJBARPLSA-N 366.351 1.246 30 40 FDEB CC[C@H](C)n1c(=O)c(Br)c(C)n(/N=C(\C)CC(=O)OC)c1=O 255190092 UYSFBNBLDHFINA-VKPPLCHCSA-N 374.235 1.839 30 40 FDEB Cc1c(C#N)c(NC(=O)CSc2nnnn2C)n(Cc2ccco2)c1C 5824543 SYMBTZMRCIOUAG-UHFFFAOYSA-N 371.426 1.872 30 40 FDEB CS(=O)(=O)NCCc1ccc(C(=O)COc2ccc(C#N)cc2)s1 16744073 UKDPZGBEGIVCIO-UHFFFAOYSA-N 364.448 1.973 30 40 FDEB C=CCn1c(S[C@H](C)C(=O)NC(N)=O)nnc1-c1ccccc1OC 2644405 UEALYKTXLCHYOU-SNVBAGLBSA-N 361.427 1.815 30 40 FDEB C[C@@H]1CCCN(C(=O)CN2C(=O)N[C@](C)(c3cccc(C#N)c3)C2=O)C1 58197676 PYKPCRIJJSMYSM-BFUOFWGJSA-N 354.410 1.584 30 40 FDEB Cc1ccc([C@@H]2C3=C(CCCC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1 4318791 OPCPMGUMOMBWKQ-OAHLLOKOSA-N 351.406 1.957 30 40 FDEB COc1cccc(N2CCN(C3=NC(=O)[C@H](C#N)C4(CCCC4)N3)CC2)c1 9061090 XIQYQAZWMPSYSP-KRWDZBQOSA-N 367.453 1.756 30 40 FDEB N#Cc1ccc(N2CC[C@@]3(CC(C(=O)NCc4ccco4)=NO3)C2)nc1 96225876 LCPPZCQZOINZGS-GOSISDBHSA-N 351.366 1.588 30 40 FDEB CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/N=C1\NC(=O)[C@H](CC(=O)NC(N)=O)S1)C2 4291902 OVPZZMJWZKQGIX-MMYUZVPESA-N 365.459 1.361 30 40 FDEB Cn1c(=O)c2c(nc(C#N)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O 5613138 XKSUSDZEWDZGAK-UHFFFAOYSA-N 364.192 1.660 30 40 FDEB COc1ccc(OC)c2c1CN(CC(=O)NC1(C#N)CCCC1)C[C@H]2O 53145538 YJTWHMUFQKKRSF-CQSZACIVSA-N 359.426 1.505 30 40 FDEB CCO[C@@H]1CCCN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)C1 58087554 ODMBTEBREMGUAA-OAHLLOKOSA-N 365.455 1.520 30 40 FDEB N#Cc1cc(N)ccc1N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 20135229 FRCBLICGEJFPBU-LJQANCHMSA-N 364.405 1.629 30 40 FDEB COc1cc(C#N)ccc1OCc1nc2ccccc2c(=O)n1CC(N)=O 12913507 OAAKOLUQEGEMKM-UHFFFAOYSA-N 364.361 1.341 30 40 FDEB N#Cc1nc(-c2ccc(Cl)cc2)oc1S(=O)(=O)N1CCOCC1 80343649 TUQMQKWFLVTXDE-UHFFFAOYSA-N 353.787 1.888 30 40 FDEB CN(CC(=O)NCCc1ccccc1)S(=O)(=O)c1ccc(C#N)cc1 24244344 ADRRMUBYOAEVHE-UHFFFAOYSA-N 357.435 1.538 30 40 FDEB C[C@H]1CN(c2oc(/C=C3\SC(=S)N(C)C3=O)nc2C#N)C[C@@H](C)O1 5148738 CNRGORLNIYSURE-ZGVDTZBUSA-N 364.452 1.991 30 40 FDEB O=C(NC1CC1)c1ccc(/N=C2\N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1 2959472 SCTQZTSMVWCOAN-CHWSQXEVSA-N 351.453 1.068 30 40 FDEB N#Cc1cccnc1NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 23995337 LTEVMZNKJCOVAV-UHFFFAOYSA-N 358.423 1.586 30 40 FDEB CC(C)C(=O)Nc1cccc(CNc2c(C#N)c(=O)n(C)c(=O)n2C)c1 24211690 RMZNZDHYWKJNPC-UHFFFAOYSA-N 355.398 1.162 30 40 FDEB COC(=O)c1cc(C#N)c(=O)n(CC(=O)N(C)Cc2ccc(C)cc2C)c1 25964589 DDXLIGXGGPBBDH-UHFFFAOYSA-N 367.405 1.782 30 40 FDEB C[C@@]1(c2ccsc2)NC(=O)N(C[C@H](O)COc2ccc(C#N)cc2)C1=O 58177608 PDRXGVIHGXVRRN-KSSFIOAISA-N 371.418 1.827 30 40 FDEB CN1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NC2CC2)CC1 2227251 HDEZEHGMCZFFPV-CQSZACIVSA-N 350.426 1.267 30 40 FDEB N#CCN(C(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1)C1CC1 48286503 PEDUZFICBZXKSR-UHFFFAOYSA-N 351.403 1.738 30 40 FDEB C/C=C/Cn1c(N/N=C(\C)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 4730387 OCJQLZNWRJGBTF-KRDWPCQQSA-N 352.398 1.836 30 40 FDEB C=CCc1ccc(OCC(=O)N[C@]2(C)CCS(=O)(=O)C2)c(OC)c1 6849726 UFLXXZJZXKXXTK-QGZVFWFLSA-N 353.440 1.496 30 40 FDEB CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F 32634796 AGGOKAOSZMRITQ-OXLCNLPBSA-N 360.407 1.976 30 40 FDEB Cc1ncoc1C(=O)N1C[C@@H]2COC[C@]2(COc2ccc(C#N)cn2)C1 96205869 APBKXDKAOSUDRW-KDOFPFPSSA-N 354.366 1.417 30 40 FDEB CN(C)C(=O)CO[C@H]1CSC2(C1)CN(C(=O)c1cccc(C#N)c1)C2 575402331 APSCHXJFCUHLBU-OAHLLOKOSA-N 359.451 1.363 30 40 FDEB COc1cccc(CN2/C(=N/C(C)=O)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 5322142 SASMRONLXWRSBV-FEFBVGIVSA-N 354.453 1.312 30 40 FDEB CCOC(=O)c1c(-n2cc(C#N)c(=O)n(C)c2=O)c2ccccc2n1C 1400613 DGAPSISYZKCSPY-UHFFFAOYSA-N 352.350 1.076 30 40 FDEB Cn1ccnc1CN1CCc2ncnc(N3CCC[C@@H](C#N)C3)c2CC1 106944838 XPUCDIHZXZETJA-HNNXBMFYSA-N 351.458 1.551 30 40 FDEB CC(=O)c1ccc(N2CCN(CC(=O)NC3(C#N)CCCC3)CC2)cc1 58176655 QIDJDXUWMAREOP-UHFFFAOYSA-N 354.454 1.964 30 40 FDEB O=C1Nc2ccccc2/C1=N\NC(=S)N/N=C/c1ccc([N+](=O)[O-])cc1 4579402 YOUBSUUCIAEJDT-RQZCQDPDSA-N 368.378 1.749 30 40 FDEB CN1CCN(c2ccc([N+](=O)[O-])c(N/N=C3\CN4CCC3CC4)c2)CC1 4687284 ASEUFCBJOVYHRS-LVZFUZTISA-N 358.446 1.840 30 40 FDEB NS(=O)(=O)c1ccc(N/C(S)=N/[C@H](C(=O)O)c2ccccc2)cc1 5741146 LDKNESVHONOUJK-ZDUSSCGKSA-N 365.436 1.858 30 40 FDEB CCN1CCN(CC#CCOC2CCN(c3cccc(C#N)n3)CC2)CC1 1889102324 OYJINVQSBMYKOA-UHFFFAOYSA-N 367.497 1.580 30 40 FDEB COc1ccc(-c2csc(C3=C(N)N(N4CCOCC4)CC3=O)n2)cc1 13552708 ZWKIYNGCKOYUSF-UHFFFAOYSA-N 372.450 1.578 30 40 FDEB C=C(C)C(=O)O[C@H]1C[C@]23O[C@H]2CC/C(=C\[C@H]2OC(=O)C(=C)[C@H]12)CO[C@@H]3O 104107847 ZGXVZQZFVYSUDU-ULGKEZRISA-N 362.378 1.169 30 40 FDEB COC1(OC)/C(=N\NS(=O)(=O)c2ccc(C)cc2)[C@@H]2C[C@@H]1[C@H]1C[C@@H]12 104202068 CAAFRKPSFVCDHF-YCGPIEMQSA-N 350.440 1.904 30 40 FDEB C=CCNC(=O)CN1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 26357907 AHNDNGDNHOUHGT-UHFFFAOYSA-N 355.360 1.765 30 40 FDEB Cc1cc(NC(=O)CCN2C(=O)COc3ccccc32)n(CCC#N)n1 58250207 XNTBNAUOYXJHTL-UHFFFAOYSA-N 353.382 1.859 30 40 FDEB C=C(C)Cn1c(=O)c2c(nc(Br)n2[C@H](C)C(C)=O)n(C)c1=O 12422027 LEZXUTRSTQJNTR-MRVPVSSYSA-N 369.219 1.385 30 40 FDEB C[C@@](C#N)(NC(=O)CNc1ccccc1C(=O)N1CCC[C@H](O)C1)C1CC1 59258314 NWCXUAULFUSTRS-YWZLYKJASA-N 370.453 1.504 30 40 FDEB COC(=O)c1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CC(OC)OC)cc1 813459 TWYDDEJTDVIUMF-HNNXBMFYSA-N 363.366 1.377 30 40 FDEB Cc1c(Cl)cccc1N/N=C(/C(=O)N1CCN(C)CC1)C(N)=S 101393133 IDFHCKYHQRVQAM-CPNJWEJPSA-N 353.879 1.476 30 40 FDEB CCOC(=O)c1nnsc1/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 4896038 PUZXLZRUIOOKEC-AWNIVKPZSA-N 366.315 1.977 30 40 FDEB C=CCNC(=O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2 8316852 XUEQUDPIBWFJQW-UHFFFAOYSA-N 368.455 1.599 30 40 FDEB N#Cc1cccc(NC(=O)Cn2c(C(F)(F)F)ccc(C(N)=O)c2=O)c1 10910338 JNCKEVLFJKFAQV-UHFFFAOYSA-N 364.283 1.476 30 40 FDEB C=CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C)ccc1OC 298864655 IHEYHLOATCNVKN-ZDUSSCGKSA-N 359.469 1.367 30 40 FDEB C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OC(=O)/C(=C\CO)CO)[C@@H]12 8665283 VWJYWGYJIDQUEG-IEZBQXLUSA-N 362.422 1.984 30 40 FDEB Cc1cc(C)n(CC(=O)N2CCN(c3ccccc3F)CC2)c(=O)c1C#N 9327619 WBUWSUMFZQQPPI-UHFFFAOYSA-N 368.412 1.825 30 40 FDEB O=C(NC1CC1)c1ccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1 3911180 SCTQZTSMVWCOAN-STQMWFEESA-N 351.453 1.068 30 40 FDEB Cc1cc(C)n(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c(=O)c1C#N 8391699 USHMKOOJDKTNPM-UHFFFAOYSA-N 365.393 1.166 30 40 FDEB N#CCCn1cc(C(=O)CSc2nc(N)nc(N)n2)c2ccccc21 6822055 SGZIQQIAKVKQFN-UHFFFAOYSA-N 353.411 1.879 30 40 FDEB C=CCn1cc(CNC(=O)N2CCCN3c4ccccc4C[C@H]3C2)nn1 563028643 XXJKQHXTVKGXIP-KRWDZBQOSA-N 352.442 1.811 30 40 FDEB Cc1ccccc1[B-]12OCC[N+]1(CNC(=O)c1ccccc1O)CCO2 195792754 UCMLALJODBQOPV-UHFFFAOYSA-N 354.215 1.111 30 40 FDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 96101628 HBKOIPNJBDGDQW-KEIDQJNISA-N 358.872 1.957 30 40 FDEB C=CCNC(=O)COc1coc(CN2CCc3ccccc3C2)cc1=O 4583959 TVZVRYHJVVQEED-UHFFFAOYSA-N 354.406 1.879 30 40 FDEB CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1cccc(OC)c1 102576500 DEAUCJYPJCFMPE-OVZRNVPMSA-N 368.480 1.702 30 40 FDEB COCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCOCC1 4812704 YZPABVWFHWHCBE-AWEZNQCLSA-N 369.425 1.226 30 40 FDEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)O)c(OC)c2)C1=O 409132837 RQGIGRQKIGORQV-IZZDOVSWSA-N 366.757 1.891 30 40 FDEB CC1(C)OB(C2CCN(C(=O)N3CCS(=O)(=O)CC3)CC2)OC1(C)C 1776007736 VQGBOMJULMWXTH-UHFFFAOYSA-N 372.296 1.395 30 40 FDEB C=CCN1CCO[C@H]2CN(C(=O)c3ccc4c(c3)CC(=O)N4)CC[C@H]2C1 1565546132 ULMALQMEGZTTOC-YJBOKZPZSA-N 355.438 1.530 30 40 FDEB COC(=O)c1ccc(/C=N/n2c(=O)c(C(C)(C)C)nn3cnnc23)cc1 4279668 NNLOWQBUAFZUQT-DJKKODMXSA-N 354.370 1.252 30 40 FDEB COc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1 3260039 UMKXXXXSICFRII-UHFFFAOYSA-N 367.361 1.479 30 40 FDEB Cc1csc(=O)n1CC(=O)O[C@H](C)C(=O)NC1(C#N)CCCCC1 7699577 MTXJVFZVXNMOIG-GFCCVEGCSA-N 351.428 1.493 30 40 FDEB CCN1C(=O)/C(=C\c2nc(C#N)c(N3CCOCC3)o2)SC1=S 5966845 DMFLFLOWHDKXEQ-JXMROGBWSA-N 350.425 1.604 30 40 FDEB C[C@@H](CC(=O)NCCCN1CCOCC1)CC(=O)Nc1ccc(C#N)cc1 19823102 VRDHXWCINUYVNM-INIZCTEOSA-N 372.469 1.752 30 40 FDEB COC1(c2nc(-c3ccccn3)no2)CCN(c2nccnc2C#N)CC1 568301510 JKXYBEPXZCUIJU-UHFFFAOYSA-N 363.381 1.935 30 40 FDEB CC(=O)Nc1ccc(S(=O)(=O)N/N=C/c2ccc3c(c2)OCO3)cc1 1768771 DASGGLQWSLUVSP-RQZCQDPDSA-N 361.379 1.686 30 40 FDEB N#C[C@]12C(=O)NC(=O)[C@]1(C#N)C21C(=O)N(Cc2ccccc2)c2ccccc21 100243389 AHXGTZLQSXTAIH-PMACEKPBSA-N 368.352 1.161 30 40 FDEB CC(C)(C)OC(=O)N1CCN(CCNC(=O)c2cccc(C#N)c2)CC1 44227031 XNXNJVYQNTUNAP-UHFFFAOYSA-N 358.442 1.841 30 40 FDEB N#Cc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)c([N+](=O)[O-])c1 100216271 FZBYXJYYJAGPKD-XXERPSFLSA-N 350.334 1.998 30 40 FDEB CC1=C(C)C(=O)C(C(C)(C)CC(=O)n2cc(F)c(=O)[nH]c2=O)=C(C)C1=O 1612244 GKIXKMWZHXJBLX-UHFFFAOYSA-N 362.357 1.537 30 40 FDEB CN1/C(=N\C(=O)Cc2ccccc2Cl)S[C@H]2CS(=O)(=O)C[C@@H]21 101319010 UXOXNQLMPNCODJ-DDGKQPTKSA-N 358.872 1.609 30 40 FDEB C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1cccc(O)c1 6050425 QAZGVTXCCCMAAY-CYBMUJFWSA-N 355.350 1.329 30 40 FDEB COc1ccc(-c2nc(C#N)c(N(C)C)o2)cc1S(=O)(=O)N(C)C 13726773 CNBJYFXPIBVYMW-UHFFFAOYSA-N 350.400 1.538 30 40 FDEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1)[C@@H]1CCCO1 5201840 PJVZAXWVYKIPBD-CRPNZTNHSA-N 366.464 1.467 30 40 FDEB C=CCNC(=O)CN1CCN(C(=O)c2cscc2C(F)(F)F)CC1 623016277 PAPGNGXAQKWCQW-UHFFFAOYSA-N 361.389 1.827 30 40 FDEB C=C[C@H](CC)CC(=O)N1CCO[C@@](C)(CNC(=O)Cc2cnc(C)o2)C1 1775990752 FCERMCQFOISVDC-BEFAXECRSA-N 363.458 1.862 30 40 FDEB CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCOCC3)o2)cc1 12420997 HJMBAQSAHOGKSQ-UHFFFAOYSA-N 362.411 1.300 30 40 FDEB C[C@@H](NC(=O)c1ccoc1)C(=O)N1CCN(c2cccc(F)c2C#N)CC1 52716878 INHSYIFWMDMGLS-CYBMUJFWSA-N 370.384 1.757 30 40 FDEB Cn1c(O)c(C(=O)/C=C/c2ccccc2C(F)(F)F)c(=O)n(C)c1=O 5345066 GLJFRRPTJFMKQC-BQYQJAHWSA-N 354.284 1.705 30 40 FDEB CCN(CC)S(=O)(=O)c1ccc(-n2cnc(C#N)n2)c([N+](=O)[O-])c1 14272046 MDLLJZAKBGMTOK-UHFFFAOYSA-N 350.360 1.078 30 40 FDEB N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1 6658644 ZJUJTRQBUUDYIP-PDXPXHEVSA-N 353.400 1.341 30 40 FDEB COC1=CC[C@]23CCN(C)[C@]2(C[C@H](O)c2ccc(OC)c(OC)c23)C1=O 96023801 WOJRBUGBSKAUMI-CJMONDIMSA-N 359.422 1.956 30 40 FDEB biogenic CCCN(CCC)CCCC(=O)N(CCC#N)CCN1CCOCC1 72273372 AIPCHWJWBLEDCX-UHFFFAOYSA-N 352.523 1.963 30 40 FDEB COc1cccc2c1C(=O)C1=C(C2=O)c2c(O)cc(CO)cc2[C@H](O)[C@@H]1O 1591301 ZJSLMQLVFYXGOW-AZUAARDMSA-N 368.341 1.134 30 40 FDEB biogenic COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCC(=O)O 409404463 LOGKFBIOEXMWJH-MWDDYTRKSA-N 370.361 1.300 30 40 FDEB CC(C)=NN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C)c(C)c1 575424257 UJYJEVHYJWNHHT-AWEZNQCLSA-N 358.485 1.877 30 40 FDEB C=CCOC(=O)[C@@H]1[C@@H](c2ccc(O)c(OC)c2)c2c(O)n[nH]c2C[C@]1(C)O 13494544 GJBZMWJRRQBNBZ-QOKNQOGYSA-N 374.393 1.614 30 40 FDEB O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 101310856 FPBUTPVYOILURQ-CLPFFNAISA-N 368.436 1.153 30 40 FDEB CCn1nccc1/C=N/n1cnnc1SCn1ccc(C(=O)OC)n1 2733848 VCZJVTMUPOYONT-CAOOACKPSA-N 360.403 1.110 30 40 FDEB N#Cc1ccsc1NC(=O)COC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1 3452515 XJSIGXXUDVCSII-LBPRGKRZSA-N 373.390 1.743 30 40 FDEB COc1ccc([C@H]2C3=C(CCCC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)c(OC)c1 18199466 YPFJRSSYGLMXKT-AWEZNQCLSA-N 369.377 1.645 30 40 FDEB O=C(O)COc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 222372172 HMOZAQDHNBHCEI-BIMXAWDESA-N 366.373 1.537 30 40 FDEB Cc1ccc(CS(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)cn2)cc1 585672450 WSPKSUQIRFOVJX-UHFFFAOYSA-N 362.260 1.869 30 40 FDEB COc1ccc(N2/C(=N/C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 5201265 NAFDKXQTFKMFDO-HJPHCXOUSA-N 368.480 1.953 30 40 FDEB C=C(C)CNC(=O)N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1 156221354 MCIXJBGMOWBISM-UHFFFAOYSA-N 355.435 1.854 30 40 FDEB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)NC3(C#N)CCCC3)C2=O)cc1 7019405 IFDKENMPRALCSV-GOSISDBHSA-N 370.409 1.415 30 40 FDEB N#Cc1ccnc(N2C[C@H]3CN(S(=O)(=O)Cc4ccccc4)C[C@@H]3C2)n1 1888873069 ILENHUADEIATGB-HOTGVXAUSA-N 369.450 1.246 30 40 FDEB Cc1nnc(/N=C(\O)CN2CC(c3nc(-c4ncccn4)no3)C2)s1 49483148 VYNUCGFTWSLXLR-UHFFFAOYSA-N 358.387 1.374 30 40 FDEB C=CCN1/C(=N/C(=O)CCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 5204553 IIEDWVBYPNEZPQ-QDASYUEBSA-N 364.492 1.902 30 40 FDEB COC(=O)C(=O)/C(=C(\O)OC)[n+]1cc(Br)cc2ccccc21 6482005 SEFXSSZLEGPXFR-UHFFFAOYSA-O 367.175 1.962 30 40 FDEB Cc1csc(/C(=N\OC(=O)[C@@]23C[C@H]4CC[C@]2(C)[C@]4(C)CO3)C(N)=O)n1 100920620 JSUPKIFIQJFJPW-JSJASBROSA-N 363.439 1.779 30 40 FDEB C=CCNS(=O)(=O)c1cccc(C(=O)NCCc2csc(C)n2)c1 89712380 PEMIAOHNBDPDTP-UHFFFAOYSA-N 365.480 1.888 30 40 FDEB C/C=C/Cn1c(N/N=C/c2ccc(OC)cc2)nc2c1c(=O)[nH]c(=O)n2C 4730568 ONZKHHGOKXVELH-ZICMWZDVSA-N 368.397 1.454 30 40 FDEB CC1(C)OB([C@@H]2CCN(C(=O)c3cccc(OCC(N)=O)c3)C2)OC1(C)C 1776007548 KSWYUVQVFUMNGJ-CQSZACIVSA-N 374.246 1.859 30 40 FDEB CCOC(=O)/C(=N/Nc1cc(OC)c(NC(C)=O)cc1OC)C(C)=O 3466489 ZSBCUTSGLXEJBI-XDJHFCHBSA-N 351.359 1.582 30 40 FDEB COc1ccc(-c2csc(N(C)C(=O)[C@@H]3CCCN3C#N)n2)nc1C#N 1776010761 APFKLZAHDDDAOH-AWEZNQCLSA-N 368.422 1.994 30 40 FDEB N#CC1(C(=O)N2C[C@H]3OC[C@@H](CC(=O)N4CCCCO4)[C@H]3C2)CCCC1 1565547952 USXUPNJSYNCHEE-BZUAXINKSA-N 361.442 1.488 30 40 FDEB COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 5271684 GFNBEBOPNBBWHI-XTJHUYNNSA-N 374.871 1.588 30 40 FDEB C=CCn1c(SCC(=O)NC(N)=O)nc2sc3c(c2c1=O)CCC3 1772286 CKMZJWLQIWTWEJ-UHFFFAOYSA-N 364.452 1.420 30 40 FDEB C=CCN1CCN(C(=O)c2sccc2NC(=O)c2cnccn2)CC1 67335875 SHASWWVCISSOKM-UHFFFAOYSA-N 357.439 1.734 30 40 FDEB CC(C)[C@@H](NC(=O)c1ccco1)/C(O)=N/S(=O)(=O)C1CCOCC1 71844005 CMPCMAKQJKRFAC-CYBMUJFWSA-N 358.416 1.499 30 40 FDEB N#Cc1cccnc1N1CCN([C@H]2CCCN(CC(F)(F)F)C2=O)CC1 95430740 VYDNNBUFKJPUFD-AWEZNQCLSA-N 367.375 1.629 30 40 FDEB C=CCn1cc(CNC(=O)N2CCCN3c4ccccc4C[C@@H]3C2)nn1 563028644 XXJKQHXTVKGXIP-QGZVFWFLSA-N 352.442 1.811 30 40 FDEB Cc1ccc(N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)nn1 1889085890 GMPBYUBXXSFQDC-UHFFFAOYSA-N 371.529 1.800 30 40 FDEB N#Cc1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1 102396639 RIVKMJUPKBXAFA-GASCZTMLSA-N 369.377 1.215 30 40 FDEB Cn1ncc2c(=O)n(CCC(=O)OCc3ccc(C#N)cc3F)cnc21 32899831 WWJJTHBHRQULDS-UHFFFAOYSA-N 355.329 1.274 30 40 FDEB N#Cc1ccc(CN2CCN(C(=O)CN3CCCCCC3=O)CC2)cc1 23702928 HFCCICVZTICESP-UHFFFAOYSA-N 354.454 1.605 30 40 FDEB O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)N1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 104646811 NLAVQILPWFBSPX-VDUILEQBSA-N 366.351 1.246 30 40 FDEB Cc1ccc(NC[C@@]2(/N=C\c3ccccc3)O[C@@H](CO)[C@@H](O)[C@H]2O)cc1 102859427 ZNMOICNZBWEVDS-IPTBVSGYSA-N 356.422 1.335 30 40 FDEB COC(=O)c1cnc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)s1 12890335 HVHAEYZVZDINRT-UHFFFAOYSA-N 360.395 1.678 30 40 FDEB C=CCc1cc(CN2CCN(C(=O)[C@H]3CCCO3)CC2)c(O)c(OC)c1 12914507 ONXFJHPQDKYRAX-QGZVFWFLSA-N 360.454 1.953 30 40 FDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2 5396654 ASVKPASSMFFZKC-SXSHMKFYSA-N 368.436 1.032 30 40 FDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[C@@H]2C=CCC2)CC1 14137130 BNCVUARYNKELKO-OAHLLOKOSA-N 359.451 1.747 30 40 FDEB COc1ccc(N=C[C@@H]2C(=O)NC(=O)N(c3ccccc3C)C2=O)nn1 408534068 LBGQTRVQIKEFIW-LLVKDONJSA-N 353.338 1.395 30 40 FDEB CN1CCc2c(C#N)c(N3CCOCC3)nc(NC[C@@H]3CCCO3)c2C1 13135690 RFPIBVNELAEOQX-AWEZNQCLSA-N 357.458 1.369 30 40 FDEB C=C1C(=O)O[C@@H]2[C@H](O)[C@H](C)[C@H]3C=CC(=O)[C@]3(C)[C@H](OC(=O)C=C(C)C)[C@@H]12 13339171 QQEQKSVDPDNRRR-XEVNQYCOSA-N 360.406 1.734 30 40 FDEB CCn1cnc2c(N3C[C@@H]4CN(c5ccc(C#N)nc5)C[C@@H]4C3)ncnc21 1888900933 BWBZGURGOTVYBK-OKILXGFUSA-N 360.425 1.685 30 40 FDEB COC(=O)CN1C(C(=O)c2ccccc2)=C(O)c2ccccc2S1(=O)=O 20589829 IUTSUZXCPSLTSF-UHFFFAOYSA-N 373.386 1.973 30 40 FDEB CN(CCC#N)CC(=O)Nc1ccc(NC(=O)CN(C)CCC#N)cc1 4410386 RGAJQRZKKQXIEQ-UHFFFAOYSA-N 356.430 1.255 30 40 FDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl 100937410 HTPSJVGUTKSDNQ-NDCYMYPRSA-N 358.872 1.957 30 40 FDEB CS(=O)(=O)Nc1cccc(NS(=O)(=O)c2cccc(C#N)c2)c1 12521258 VTKPJOPLWQCHAM-UHFFFAOYSA-N 351.409 1.731 30 40 FDEB NC(=O)c1ccc(S(=O)(=O)/N=C(\O)Cc2ccc3c(c2)CCO3)cc1 48510440 SAAHFNGKMRENSQ-UHFFFAOYSA-N 360.391 1.608 30 40 FDEB CC(=O)N[C@H](CC(=O)NS(=O)(=O)c1cccc(C#N)c1)c1ccccc1 69614456 QURSSMOIIFLIKD-QGZVFWFLSA-N 371.418 1.631 30 40 FDEB COc1ccc(CN2/C(=N/C(C)=O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 5443542 SSVYEBXYFIUOHG-PJHBIWMESA-N 354.453 1.312 30 40 FDEB N#Cc1cccc(S(=O)(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c1 7304194 OVXZUAPVWBOBTL-UHFFFAOYSA-N 369.324 1.893 30 40 FDEB CC(=O)C1=C(O)C(=O)N(CCCNCCO)[C@H]1c1ccc(Cl)cc1 20026941 ILNCUHKSRHFNPS-HNNXBMFYSA-N 352.818 1.596 30 40 FDEB COC[C@@H](C#N)NC(=O)c1sccc1S(=O)(=O)N1CCCCC1 95987095 MPPHIDBPMSKDJI-LLVKDONJSA-N 357.457 1.191 30 40 FDEB C=CCNC(=O)NC(=O)CN(CC(=O)OCC)Cc1ccc(F)cc1 50964643 WOIRZGJEVORSMW-UHFFFAOYSA-N 351.378 1.203 30 40 FDEB N#Cc1c(SCC(=O)Nc2nncs2)sc2c(O)cc(=O)[nH]c12 13119383 PQPVKPUSPFHSSH-UHFFFAOYSA-N 365.421 1.749 30 40 FDEB N#C[C@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@H]2c1cccc(Br)c1 100168127 BRBSBPTUEICBIJ-FPMFFAJLSA-N 359.183 1.638 30 40 FDEB CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1 101300176 NRAQPVLRBZSCKI-OVZRNVPMSA-N 367.496 1.764 30 40 FDEB C=CCn1c(S[C@H](C(=O)NC(N)=O)C(C)C)nc2sccc2c1=O 12684704 GAKKQYSKVSLOBH-JTQLQIEISA-N 366.468 1.956 30 40 FDEB C=CCOc1c(CC=C)cc(C=C2C(=O)NC(=S)NC2=O)cc1OC 409066187 MDKXRIVBKUMLHJ-UHFFFAOYSA-N 358.419 1.903 30 40 FDEB C#CCNS(=O)(=O)c1ccc(C(=O)N(C)Cc2ccccc2OC)cc1 12797924 NSKYSRGIVGOXSC-UHFFFAOYSA-N 372.446 1.879 30 40 FDEB C[C@H]1CN(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)C[C@@H](C)O1 13144369 BFDDDWDERLVCOT-BETUJISGSA-N 359.382 1.331 30 40 FDEB CCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(C#N)cc1)n2CCOC 5979162 HOWICTHTUNECJV-UHFFFAOYSA-N 353.382 1.481 30 40 FDEB COc1cc([C@@H]2C3=C(CCCC3=O)Nc3nnnn32)cc([N+](=O)[O-])c1O 18196005 CHPXGLFRUDMSLT-CYBMUJFWSA-N 358.314 1.318 30 40 FDEB N#CC1(C(=O)N2CCc3ncc(CN4CCOCC4)n3CC2)CCCC1 585110602 FVKZJUMOJMAFEK-UHFFFAOYSA-N 357.458 1.184 30 40 FDEB O=C(O)C[C@@H]1S/C(=N/N=C\c2cccc(Br)c2)NC1=O 5427963 IOACTLFRMUOGPE-VYJZUSIPSA-N 356.201 1.845 30 40 FDEB N#Cc1cc2c(nc1N1CCO[C@H](C(=O)N3CCSCC3)C1)CCCC2 2086856613 GDUQVFPVADQAAW-KRWDZBQOSA-N 372.494 1.613 30 40 FDEB C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1cccc(C)c1 4192771 HMPITCHMBWRKKH-CQSZACIVSA-N 353.378 1.932 30 40 FDEB COc1cccc(N2/C(=N/C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1 100937988 LWDVYBFAQXLSQR-HJPHCXOUSA-N 368.480 1.953 30 40 FDEB Cc1csc(/C(=N\OC(=O)[C@]23C[C@H]4CC[C@]2(C)[C@]4(C)CO3)C(N)=O)n1 100920621 JSUPKIFIQJFJPW-AWBOMAEUSA-N 363.439 1.779 30 40 FDEB C[C@@H]1C[C@@H](C)CN(C(=O)CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)C1 10024501 ZHSATRWVCVYCDX-ARGWCVDVSA-N 368.437 1.830 30 40 FDEB COc1cc(OC)nc(N/C(O)=N/S(=O)(=O)c2ccccc2Cl)n1 2362013 MWWRIOPNPWTPFM-UHFFFAOYSA-N 372.790 1.862 30 40 FDEB C#CC[C@@H](NC(=O)CCCOc1cccc(Br)c1)C(N)=O 89261419 XZWKCAAHJIIIOV-CYBMUJFWSA-N 353.216 1.602 30 40 FDEB N#Cc1ccc(Cl)cc1N1C(=O)[C@H]2[C@H](C1=O)[C@@]1(C3OCCO3)C=C[C@H]2O1 409296083 HASRARVXRQGYGQ-UHQDVWGKSA-N 372.764 1.398 30 40 FDEB C#C[C@H]1CCCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)C1 521396760 YCIWZYWYPUMILD-IRXDYDNUSA-N 360.479 1.959 30 40 FDEB N#C[C@H]1COCCN1C(=O)C1CCN(C(=O)CCOc2ccccc2)CC1 75092672 RPZLASBMBRDBKF-KRWDZBQOSA-N 371.437 1.445 30 40 FDEB Cc1noc(C)c1CC(=O)N1C[C@H]2CN(c3ccc(C#N)cn3)C[C@@H]2C1 1888863923 FSWLOGNSDDSAAB-HZPDHXFCSA-N 351.410 1.695 30 40 FDEB N#Cc1cn(C2CC2)c(=O)n(CC(=O)N(C2=CCCCC2)C2CC2)c1=O 31457688 QIYZZOHGCGFUSC-UHFFFAOYSA-N 354.410 1.665 30 40 FDEB N#Cc1ccc(C(=O)N2CC[C@H]3NC(=O)N(Cc4ccccc4)C(=O)[C@H]32)cc1 4260742 MTJMLJOIGOCDEW-MSOLQXFVSA-N 374.400 1.893 30 40 FDEB biogenic,in-vitro COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H]2c3ccccc3[C@H]1[C@@]2(C#N)C(=O)OC 100644191 UBGCZCPWHWFJNO-KTFSFXJSSA-N 371.345 1.338 30 40 FDEB C=CCN(C(=O)c1[nH]c(C)c(C(=O)OC)c1C)[C@@H]1CCS(=O)(=O)C1 58214830 PHRFRHWKNQQPJD-GFCCVEGCSA-N 354.428 1.233 30 40 FDEB CCOC(=O)c1ccc(Nc2nc3nonc3nc2NOC(C)=O)cc1 4063517 LTJPTUYCSPCSOM-UHFFFAOYSA-N 358.314 1.823 30 40 FDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccccn2)CC1 8412393 VWZTYEPKLSODSF-UHFFFAOYSA-N 356.407 1.100 30 40 FDEB C#CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OC)cc1OC)CC(=O)N2 9088007 XIOQJCLOLMRTPQ-LBPRGKRZSA-N 371.418 1.987 30 40 FDEB N#CCc1ccc(NC(=O)C(=O)Nc2cnn(-c3nccs3)c2)cc1 95469280 HMPBXFVEDOQXFM-UHFFFAOYSA-N 352.379 1.972 30 40 FDEB C=CCn1c(=O)c2c(nc3n(-c4ccc(OC)cc4)c(C)cn23)n(C)c1=O 4250624 JTCZISNLTGHAIS-UHFFFAOYSA-N 365.393 1.642 30 40 FDEB N#Cc1cccnc1N1C[C@H]2CN(Cc3nnc(C(F)(F)F)o3)C[C@@H]2C1 2086861259 ZXEJLIMUOIMFTO-VXGBXAGGSA-N 364.331 1.923 30 40 FDEB O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 104159206 UOOBEXJRWJXLJQ-WTTBSCSTSA-N 366.351 1.246 30 40 FDEB N#Cc1ccsc1NC(=O)CN1C(=O)C(=O)N(Cc2cccs2)C1=O 32814441 PFYZTYQLQFQYNG-UHFFFAOYSA-N 374.403 1.611 30 40 FDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@@H](C(C)C)N1CCOCC1 23182169 XDTDEECTJCERSX-SFHVURJKSA-N 374.485 1.269 30 40 FDEB Cc1c(CN2CCOCC2)c(O)n(CCc2ccccc2)c(=O)c1C#N 904176 BDCAIDNWRCWHPK-UHFFFAOYSA-N 353.422 1.809 30 40 FDEB CN(C(=O)CN1C(=O)N[C@](C)(c2cccc(C#N)c2)C1=O)c1ccccc1 58191488 AJDWIRPDMNWIRH-HXUWFJFHSA-N 362.389 1.988 30 40 FDEB N#Cc1cccnc1N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 12901856 UNOJAPVQVYLJHR-UHFFFAOYSA-N 364.377 1.742 30 40 FDEB N#Cc1nccnc1O[C@@H]1CCN(C(=O)c2cccc3c2OCCO3)C1 225802760 VTZVJKUFXZYNQG-GFCCVEGCSA-N 352.350 1.413 30 40 FDEB Cc1ccc([C@H]2OC(=O)c3c(N)nc(N4CCOCC4)c(C#N)c32)cc1 1775938127 KLIBNWIBUYFDDZ-MRXNPFEDSA-N 350.378 1.940 30 40 FDEB Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)Nc1cccc(C#N)c1 11374036 HUJSKQMBEQUNRU-UHFFFAOYSA-N 367.409 1.358 30 40 FDEB Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccco1 102740677 ARUYOCFSXTVYGO-IBOXJLQUSA-N 372.425 1.993 30 40 FDEB COC(=O)c1cc(C#N)c(=O)n(CC(=O)c2[nH]c(C)c(C(=O)OC)c2C)c1 25963727 HAJWWELSCVRANC-UHFFFAOYSA-N 371.349 1.121 30 40 FDEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2 409404447 CUHMCEPOFDJTFX-WDQYXFPCSA-N 355.306 1.465 30 40 FDEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(N2CCOCC2)cc1 409405903 IUCNTOCFOGXXPV-UOVPBQLFSA-N 351.406 1.664 30 40 FDEB N#Cc1cccc(CN[C@@H]2CO[C@H](CNC(=O)Nc3ccccc3)[C@H]2O)c1 77265177 FXNUDXHUDBJXGF-QRVBRYPASA-N 366.421 1.598 30 40 FDEB biogenic,in-vitro C=CCn1c(=C(C#N)C#N)s/c(=C\c2ccccc2OC(F)F)c1=O 6158519 DBANAZGOEZMMOJ-ZSOIEALJSA-N 359.357 1.724 30 40 FDEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@@H]2c1ccc(O)c(OC)c1 4101497 FGKBLERAPKPTHT-YRXQGLPXSA-N 359.378 1.657 30 40 FDEB CC1CCC2(CC1)NC(N1CCN(c3ccccn3)CC1)=NC(=O)[C@@H]2C#N 10385560 GRMWZLKLGPGWRL-NGEICVOHSA-N 366.469 1.778 30 40 FDEB N#Cc1ccc(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 5445523 OIPRHMFTKZRYNT-UHFFFAOYSA-N 371.418 1.831 30 40 FDEB COc1cc(/C=N/Nc2ccc(S(N)(=O)=O)cc2)cc(OC)c1O 6786105 LDEZKXLYZHSBMN-RQZCQDPDSA-N 351.384 1.503 30 40 FDEB N#Cc1ccc(OCCOc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1 12730951 LQDDILBZCYMNMN-UHFFFAOYSA-N 363.351 1.572 30 40 FDEB N#Cc1c(SCC(=O)NC2CC2)nsc1SCC(=O)NC1CC1 1886609 DVCSZZKSYIWEAO-UHFFFAOYSA-N 368.509 1.756 30 40 FDEB N#C[C@@]12C(N)=NC3(OCCO3)[C@]1(C#N)C1=C(CCC1)N[C@@H]2c1ccccc1 4328358 ILRSUIAVJCZVBG-BHIYHBOVSA-N 361.405 1.860 30 40 FDEB COc1cc2c(cc1OCCOS(C)(=O)=O)N=C[C@@H]1CCCN1C2=O 6483917 FCWHJANEFNPUIU-NSHDSACASA-N 368.411 1.371 30 40 FDEB CN1/C(=N\C(=O)Cc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21 101319006 GRLJUKYMUZBGBR-AZNAFKMUSA-N 358.872 1.609 30 40 FDEB COc1ccc(N2/C(=N\C(C)=O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl 101316366 YJBOFEFGMNTVGD-QHOPYSQSSA-N 374.871 1.970 30 40 FDEB Cn1cc([C@H](C(=O)O)N2CCN(CCC#N)CC2)c2ccc(C(=O)O)cc21 36365345 ONECCGBTIMXEGL-QGZVFWFLSA-N 370.409 1.533 30 40 FDEB CC(C)[C@@](C)(C#N)NC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O 8890251 VJEVFORZVVAVRN-RTBURBONSA-N 354.410 1.434 30 40 FDEB N#Cc1ccsc1NC(=O)CCN1CCN(C(=O)[C@@H]2CCCO2)CC1 25388596 HJOPQAVPDBQCHD-AWEZNQCLSA-N 362.455 1.272 30 40 FDEB O=S1(=O)CC[C@H](/C(O)=N/S(=O)(=O)C2=Cc3ccccc3CC2)C1 71843996 OQTHHDDMJPODMH-ZDUSSCGKSA-N 355.437 1.695 30 40 FDEB CCOC(=O)N[C@H]1CCCN(S(=O)(=O)Cc2ccc(C#N)cc2F)C1 97104237 UMMLFOSBOSPQOU-AWEZNQCLSA-N 369.418 1.738 30 40 FDEB C=C1[C@H](O)C[C@@H]2[C@H](/C=C(/C)C(=O)[C@]3(O)C[C@H](C)[C@H](O)[C@H]3[C@H]1O)C2(C)C 257497545 NVDZRSWQWPPKAI-PRAUHGCLSA-N 350.455 1.204 30 40 FDEB biogenic,in-vitro Cn1c(N2CCC(C(=O)c3ccccc3)CC2)c(C#N)c(=O)n(C)c1=O 14110419 DXXOCSYJIHXWRD-UHFFFAOYSA-N 352.394 1.055 30 40 FDEB CN(CCC#N)C(=O)CN1Cc2ccccc2C[C@H]1C(=O)N1CCCC1 40120337 CEEHVAYEZCUXHP-SFHVURJKSA-N 354.454 1.408 30 40 FDEB CS(=O)(=O)c1cccc(C(=O)N2CCN(c3cc(C#N)ccn3)CC2)c1 48272360 SDPDWAQEVJJRMS-UHFFFAOYSA-N 370.434 1.319 30 40 FDEB NC(=S)N/N=C/c1sc(=O)n(Cc2cccc(C(=O)O)c2)c1Cl 4739887 HQUSFBUMQHZVFE-FZSIALSZSA-N 370.843 1.477 30 40 FDEB C#CCO[C@H](C)C(=O)NC[C@@]1(C)CN(C(=O)Cc2ccccc2)CCO1 1775991658 LSKNPGXTRQVCQQ-UZLBHIALSA-N 358.438 1.001 30 40 FDEB N#CCc1ccc(OC[C@@H](O)CN2C(=O)C[C@]3(CCSC3)C2=O)cc1 58209134 XEMXVXGQTDDZPT-KSSFIOAISA-N 360.435 1.375 30 40 FDEB C[C@H](C(=O)Nc1ncccc1O)[C@@H](C)NC(=O)CNc1ccc(C#N)cc1 590368283 WNRLNXFNIRHNRU-QWHCGFSZSA-N 367.409 1.850 30 40 FDEB CCn1cnc2c(N3C[C@H]4CN(c5nccc(C#N)n5)C[C@H]4C3)ncnc21 1888900831 MNAWAEQASFIVDQ-BETUJISGSA-N 361.413 1.080 30 40 FDEB Cn1c(=O)n(C[C@H](C#N)CCC#N)c(=O)c2ccc(C(F)(F)F)nc21 28920670 HHHHOMBGVOQTPJ-VIFPVBQESA-N 351.288 1.558 30 40 FDEB Cc1ccc(C#N)c(N2CCO[C@H](C(=O)N3CCC(F)(F)CC3)C2)n1 2086881885 UYQMLOAQSCQULV-AWEZNQCLSA-N 350.369 1.725 30 40 FDEB COC(=O)C1=C(C(C)=O)[C@H](c2cc(OC)ccc2OC)N2NN=NC2=N1 3634046 KCIMVIUEVWUFNQ-AWEZNQCLSA-N 359.342 1.318 30 40 FDEB N#Cc1cccc(COC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1 4313703 BBDLELBVTMQBNH-UHFFFAOYSA-N 365.301 1.806 30 40 FDEB CCCCCCCCOCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C 100202463 PGDRZRRHCDHRIS-UHFFFAOYSA-N 365.478 1.760 30 40 FDEB biogenic CCOc1cc(/C=N/n2cnnc2-n2nc(C)cc2C)cc([N+](=O)[O-])c1O 12411362 CCBATISDHDONLZ-QGMBQPNBSA-N 371.357 1.975 30 40 FDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(C)=O)c1 5340868 QAPNDUMWKBSUFK-PJHBIWMESA-N 352.437 1.511 30 40 FDEB N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)NC3CCCC3)CC2)cc1 9316866 HSEOJWASHBMGDL-UHFFFAOYSA-N 362.455 1.517 30 40 FDEB CC/N=C1/S/C(=C/c2ccc(OCC(N)=O)c(OC)c2)C(=O)N1CC 408931318 JXKYWWPVFZOKRH-DJGRXSLVSA-N 363.439 1.871 30 40 FDEB COc1cccc(N2C(=O)NC(=O)[C@@H](C=Nc3ccc(OC)nn3)C2=O)c1 408536895 TUUCOJZRZHJLOI-GFCCVEGCSA-N 369.337 1.095 30 40 FDEB CC1(C)OB(C2CCN(C(=O)N3CCOC[C@H](O)C3)CC2)OC1(C)C 1776007752 VVRSRWMFOQDNID-CQSZACIVSA-N 354.256 1.358 30 40 FDEB COC1(OC)N=C(N)[C@@]2(C#N)[C@@H](c3ccccc3Br)[C@]12C#N 100196512 IYKIDNLJJOXKMM-BNOWGMLFSA-N 361.199 1.884 30 40 FDEB CO[C@H]1O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1OS(=O)(=O)c1ccc(C)cc1 1752320 URWZBFIYYDNGAJ-QPSCCSFWSA-N 358.412 1.592 30 40 FDEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@H]2c1ccc(O)c(OC)c1 102014241 FGKBLERAPKPTHT-RBIVETJNSA-N 359.378 1.657 30 40 FDEB COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1[N+](=O)[O-] 100300070 HGPVHPLBJKBCKV-LDZJSSGFSA-N 367.361 1.990 30 40 FDEB C#CCNS(=O)(=O)c1ccc(C(=O)OCc2nnsc2Cl)cc1 32868712 VXMUQNLBIKTCOW-UHFFFAOYSA-N 371.827 1.460 30 40 FDEB C=CCNC(=O)c1ccccc1NC(=O)CN1C(=O)c2ccccc2C1=O 15609210 QMYRYXFJIMIPSL-UHFFFAOYSA-N 363.373 1.837 30 40 FDEB CCOC(=O)[C@H](CNS(=O)(=O)N(C)CCC#N)Cc1ccccc1 58182101 NSUUBGJBWBSHNK-HNNXBMFYSA-N 353.444 1.088 30 40 FDEB CCCCCCn1c(N/N=C/c2ccncc2)nc2c1c(=O)[nH]c(=O)n2C 4135225 PTSLYVJDRSVWAA-UDWIEESQSA-N 369.429 1.845 30 40 FDEB COc1cc(/C=N/n2c(S)nnc2-c2cc(C)n[nH]2)cc(OC)c1O 5456581 BLBIRQAGVGRVEH-FRKPEAEDSA-N 360.399 1.870 30 40 FDEB COC(=O)C[C@@H]1S/C(=N\c2nc[nH]c2C(N)=O)N(c2ccccc2)C1=O 4817907 KWCRWBGOSDEANQ-NLJQMMIASA-N 373.394 1.208 30 40 FDEB N/C(=N\OCC(=O)NCC(F)(F)F)c1ccc(N2CCCCC2)nc1 48314719 ACLDLIBAWMMIBX-UHFFFAOYSA-N 359.352 1.387 30 40 FDEB Nc1nnnn1N=Cc1cc(Br)c(O)c(Br)c1 245227851 RURYNVWYULHYCX-UHFFFAOYSA-N 361.985 1.368 30 40 FDEB C[C]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@]2(C)[C@@]1(O)C(=O)CO 1560405380 SJLMAMYZKCJCQK-XKKOPNJJSA-N 371.453 1.922 30 40 FDEB C=CCOc1ccc(/C=C2\SC(=S)N([C@H](CO)C(=O)O)C2=O)cc1 5373797 DZIAONWTPCFRAC-YFBAIUBQSA-N 365.432 1.898 30 40 FDEB NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1NC(=O)c1c[nH]c2ccccc12 3281710 NPRQDGMWFUYNAR-UHFFFAOYSA-N 372.388 1.901 30 40 FDEB Cn1c(N2CCC[C@H]2c2nc3ccccc3s2)c(C#N)c(=O)n(C)c1=O 14159022 ONKWEYDFHWBWCH-ZDUSSCGKSA-N 367.434 1.907 30 40 FDEB COC(=O)c1cc2ccccc2cc1Oc1c(C#N)c(=O)n(C)c(=O)n1C 14221605 AFTTUCUTXQNUFU-UHFFFAOYSA-N 365.345 1.688 30 40 FDEB CCOC(=O)N1CCC(N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)CC1 8725241 STTYEWBWGRRANR-UHFFFAOYSA-N 369.425 1.696 30 40 FDEB C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)NC2(C#N)CCCC2)C1=O 7019218 QLBWMOMUDUVBFK-LJQANCHMSA-N 368.437 1.882 30 40 FDEB CC(=O)OC[C@@]12CCC(C)=C[C@H]1O[C@@H]1[C@@]3(CO3)[C@@]2(C)[C@H]2OC(C)=N[C@]12O 5648831 VPAFCFZXLOFBST-ZKKXSORASA-N 363.410 1.338 30 40 FDEB C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)COc1ccccc1C#N 14181397 GCGPRVVHFITRNF-GFCCVEGCSA-N 371.418 1.562 30 40 FDEB N#C[C@@H]1C(=O)NC(S)=N[C@H]1c1ccc([C@@H]2CC(=O)NC(S)=N2)cc1 6536095 UFPFAQLJBNIEIK-NHCYSSNCSA-N 359.436 1.130 30 40 FDEB NC(=S)N1N=C(c2ccccc2)/C(=N/Nc2cccc([N+](=O)[O-])c2)C1=O 13573737 LZNMCQQQPLIMBW-RGEXLXHISA-N 368.378 1.853 30 40 FDEB COc1ccccc1N/N=C1/C(=O)NN(C)/C1=N\C(=O)c1ccc(C)cc1 6009140 HUOGBVRMBJVTJP-HJHWCBIISA-N 365.393 1.987 30 40 FDEB Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccncc1 13730313 RZGYANADFPQEJP-INIZCTEOSA-N 369.425 1.561 30 40 FDEB CC(C)(C)OC(=O)N[C@@]1(C=O)[C@H](c2cccc(F)c2)[C@@H]1S(C)(=O)=O 218669585 IGHKGWSOCHWMFG-WWGRRREGSA-N 357.403 1.799 30 40 FDEB CC(C)CN1CCN(C)C(=O)C12CCN(C(=O)c1cccc(C#N)c1)CC2 96230272 QNBPWJHQUWBZJQ-UHFFFAOYSA-N 368.481 1.963 30 40 FDEB O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@H]2CC[C@H]1C2)C1CC1 245228930 JEMRGHJNCSVPJX-LMINZDIASA-N 354.497 1.682 30 40 FDEB C/N=C1\S[C@H](CC(=O)Nc2ccc(N3CCOCC3)cc2)C(=O)N1C 13153494 UROHDJGJSUGJNI-MGPWXQLLSA-N 362.455 1.411 30 40 FDEB N#Cc1cccnc1N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 14053247 BVRXJALOMGNDRF-UHFFFAOYSA-N 368.462 1.953 30 40 FDEB C=CCN1C(=O)NC(=O)/C(=C(/CC)Nc2cccc(C(=O)OC)c2)C1=O 5625231 MEYMKQFHCKBLCC-BUHFOSPRSA-N 357.366 1.814 30 40 FDEB N#Cc1ccccc1OC[C@H](O)CNCc1n[nH]cc1Br 600722038 ORAXZVQSPGFEKL-LLVKDONJSA-N 351.204 1.573 30 40 FDEB CCN(CC)S(=O)(=O)c1cccc(NN=C2C(=O)CCCC2=O)c1 5524637 DZTIFIPDMRZPIF-UHFFFAOYSA-N 351.428 1.807 30 40 FDEB CN1CCN(CC#CCOC2CCN(C(=O)c3cncc(F)c3)CC2)CC1 1889090846 XDGCJQZJZNNJPE-UHFFFAOYSA-N 374.460 1.093 30 40 FDEB CCN1/C(=N\C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 101314919 OKLXKDNTIRLKSW-QVDVFPETSA-N 354.453 1.182 30 40 FDEB Cc1ccc(N2/C(=N\C(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1F 101314689 APDNZANGFMZAEK-INGRWJPNSA-N 367.427 1.649 30 40 FDEB COc1ccc(C(=O)NCC(=O)OCc2cccc(C#N)c2)cc1[N+](=O)[O-] 24965820 ZKLKDYJBHMTUTG-UHFFFAOYSA-N 369.333 1.948 30 40 FDEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1)C1CC1 5206559 VTCBNRFWVUIHHP-MPOGACDISA-N 364.492 1.736 30 40 FDEB CCOc1ccc(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)cc1 5872725 MVAAWRRHFXKLMD-CPNJWEJPSA-N 373.434 1.863 30 40 FDEB CCOc1cccc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)c1 20636226 YGMAFUKADRVNRP-UHFFFAOYSA-N 351.366 1.152 30 40 FDEB C[C@H](OC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)Nc1ccccc1C#N 7675986 MBGYAXVBZYEGQE-NSHDSACASA-N 362.345 1.979 30 40 FDEB CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1nc(C#N)c(N2CCCCC2)o1 27026316 FFLDKQTUNYQWGD-ZDUSSCGKSA-N 359.386 1.728 30 40 FDEB O=C(CNC(=O)c1ccccc1)NCC#CCOc1ccc2c(c1)OCO2 90730652 UCHDBEAGSGSIRH-UHFFFAOYSA-N 366.373 1.344 30 40 FDEB COc1cccc(CNC(=O)Cn2c(C)cc(C)c(C#N)c2=O)c1OC 21354043 AWSGSWNJTUUAQT-UHFFFAOYSA-N 355.394 1.670 30 40 FDEB COc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCO)ccc1O 8764319 LLJCBVOTVUBGNK-HNNXBMFYSA-N 359.334 1.564 30 40 FDEB biogenic Cc1nnnn1-c1ccc(F)c(NS(=O)(=O)c2cccc(C#N)c2)c1 57784258 AWCNIAOKUGMUJS-UHFFFAOYSA-N 358.358 1.782 30 40 FDEB CCO/C(O)=N/c1nnc([C@H](NC(=O)c2ccccc2)C(=O)OC)s1 28405533 RQGWLZBRXZQWPP-JTQLQIEISA-N 364.383 1.764 30 40 FDEB N[C@@]1(C(F)(F)F)N[C@@](N)(C(F)(F)F)C(F)(F)C(F)(F)C1(F)F 104224775 DPVNZQBYNZOPML-RFZPGFLSSA-N 359.114 1.930 30 40 FDEB CCOC(=O)C1=C(N)OC(C)=C(C(C)=O)[C@@]12C(=O)N(C)c1ccccc12 989171 CLDDQOTYKAEBHG-LJQANCHMSA-N 356.378 1.527 30 40 FDEB Nc1nonc1/C(=N/O)N1CCN(c2cc(Cl)ccc2[N+](=O)[O-])CC1 408723507 XKARYJIYNYQVLT-SSZFMOIBSA-N 367.753 1.171 30 40 FDEB C=CCN1/C(=N/C(=O)c2ccc(OC)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 13624981 WDONSPCOXWHSFW-XJFZTKQQSA-N 366.464 1.592 30 40 FDEB COc1ccc(CCNC(=O)/C(=N/O)c2csc(N)n2)cc1OC 20735559 MNHXNOIHDTYYBQ-CPNJWEJPSA-N 350.400 1.280 30 40 FDEB C#CCOc1ccc(/C=C2/NC(=O)NC2=O)cc1I 408916461 CRDNXYMIJZTEID-JXMROGBWSA-N 368.130 1.484 30 40 FDEB CN([C@@H]1CCN(c2nccc(C#N)n2)C1)S(=O)(=O)Cc1ccccc1 1888875734 UXCSRYURPHKIJY-MRXNPFEDSA-N 357.439 1.389 30 40 FDEB N/C(=N\OCc1cccc(I)c1)c1nonc1N 4558374 IRESXBFYPUJALL-UHFFFAOYSA-N 359.127 1.094 30 40 FDEB COc1ccccc1NC(=O)C[C@H]1NC(N/N=C\c2ccccc2)=NC1=O 61721883 AJAGAMNXBCYXOM-GEYIUBJWSA-N 365.393 1.502 30 40 FDEB CCN1/C(=N\C(=O)Cc2ccc(F)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21 101314991 BCQYPFOZTQPEHK-YXEAAEFPSA-N 356.444 1.485 30 40 FDEB CNS(=O)(=O)c1ccc(/C(O)=N/S(=O)(=O)c2ccccc2)cc1 83882453 ZWWOARLPRGGABA-UHFFFAOYSA-N 354.409 1.288 30 40 FDEB C=N[C@H](C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12)c1ccccc1 7997960 FZECHKJQHUVANE-OZTPJHRESA-N 361.423 1.060 30 40 FDEB biogenic,in-vitro CC(C)(C)OC(=O)N[C@@]1(C=O)[C@H](c2ccc(F)cc2)[C@@H]1S(C)(=O)=O 218668230 AQRRGWZVBKEVDR-WWGRRREGSA-N 357.403 1.799 30 40 FDEB CC(C)NC(=O)c1n[nH]c2c1C[C@@H](CNC(=O)C1(C#N)CCCC1)OC2 2055759388 TZLQHEKNOCKBGH-LBPRGKRZSA-N 359.430 1.189 30 40 FDEB C#CCn1/c(=N/C(=O)c2ccco2)sc2cc(S(N)(=O)=O)ccc21 100875604 DRUFWINMNLRXMO-ICFOKQHNSA-N 361.404 1.318 30 40 FDEB C[C@H](c1nc(N)nc(N(C)C)n1)N1CCN(Cc2ccc(C#N)cc2)CC1 23249264 CCHNYBHADMEPTE-CQSZACIVSA-N 366.473 1.270 30 40 FDEB N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 9487623 WQXHAVTUEONYMW-FPYSRQLISA-N 369.855 1.855 30 40 FDEB CC1(C)OB([C@@H]2CCN(C(=O)N3CCN4CCOC[C@H]4C3)C2)OC1(C)C 1776007669 SJRWPKWHNBVIEF-HUUCEWRRSA-N 365.283 1.291 30 40 FDEB C=CCNC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(=O)[nH]c2c1 3906610 DZOBMYNATREYGO-UHFFFAOYSA-N 365.389 1.663 30 40 FDEB NC(=O)CN1C(=O)[C@@](O)(CC(=O)/C=C/c2ccccc2)c2ccccc21 783813 RONPNHXUDQJRIH-CTDFXDFQSA-N 350.374 1.379 30 40 FDEB C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](O)/C=C/[C@](C)(O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12 104215118 QUQPZVOBOIBITF-FYGHCHNPSA-N 362.422 1.980 30 40 FDEB CN(C)S(=O)(=O)c1cccc(S(=O)(=O)Nc2cccc(C#N)c2)c1 24249400 ATZDIZMALDOCKQ-UHFFFAOYSA-N 365.436 1.609 30 40 FDEB C=CCNS(=O)(=O)c1cccc(C(=O)NCc2ccnc(OC)c2)c1 12526807 DCXCKVRJHPCLOW-UHFFFAOYSA-N 361.423 1.485 30 40 FDEB C=CCn1c(C)cc(C(=O)CN2NS(=O)(=O)c3ccccc3C2=O)c1C 3391042 PEZWJESYAXROLI-UHFFFAOYSA-N 373.434 1.823 30 40 FDEB CCCCn1nc(C(=O)O[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)ccc1=O 39572110 BDGPGVGRPZOLDR-ACJLOTCBSA-N 362.430 1.643 30 40 FDEB O=C(N[C@@H](Cc1ccccc1)C(=O)/N=C1/NCCS1)c1cccnc1 67139819 YMDXGYINQCRBGG-HNNXBMFYSA-N 354.435 1.642 30 40 FDEB COCC/N=C1/NC(=O)[C@H](CC(=O)Nc2ccc(C)cc2[N+](=O)[O-])S1 7882763 TWUDIYWSQBWMRH-LBPRGKRZSA-N 366.399 1.466 30 40 FDEB C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@]2(C)[C@]1(O)C(=O)CO 96030284 GBDXNHBVYAMODG-UTSHXTADSA-N 372.461 1.964 30 40 FDEB C[C@@H]1Oc2ccccc2C=C1/C=N/N1C(=S)N[C@H]2CS(=O)(=O)C[C@@H]21 9481421 NHXHRCKGGJREMZ-ZNGMZZPKSA-N 363.464 1.192 30 40 FDEB N#Cc1ccccc1NC(=O)[C@H]1CCCN(c2cc(-n3cncn3)ncn2)C1 96105282 UXKWXVFUBDSXAX-HNNXBMFYSA-N 374.408 1.784 30 40 FDEB CN(c1nc2c(cc1C#N)CCCC2)C1CN(c2ccc3nncn3n2)C1 585592937 ZBGDYEXBNASQEQ-UHFFFAOYSA-N 360.425 1.595 30 40 FDEB N#Cc1cc2c(nc1N1CCC(N3CC(=O)N(C4CC4)C3=O)CC1)CCC2 2298045483 CYLSIYFSVGUMCM-UHFFFAOYSA-N 365.437 1.837 30 40 FDEB COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 17028614 CZDQARVTKZZWIP-OVJMFRMASA-N 372.443 1.069 30 40 FDEB C[C@H](Oc1ccc(C#N)cc1)C(=O)NS(=O)(=O)Cc1ccccc1C#N 42305950 ANLCFYOAOALWOG-ZDUSSCGKSA-N 369.402 1.843 30 40 FDEB C=CCN(CC=C)S(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1 12985059 OZJFZGPGNISGQH-UHFFFAOYSA-N 356.469 1.490 30 40 FDEB CC(C)(C)CC(=O)NC/C(O)=N/S(=O)(=O)Cc1ccccc1C#N 66002549 WWGHEZDDGDYRFW-UHFFFAOYSA-N 351.428 1.897 30 40 FDEB CCCNC(=O)c1cccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1 71328685 JHLNNCKCDKLYDI-STQMWFEESA-N 353.469 1.316 30 40 FDEB N#CC1(C(=O)N2CC[C@]3(C2)C(=O)NC[C@H]3COc2cccnc2)CCCC1 585103645 CFEVTKDARFXMJL-MGPUTAFESA-N 368.437 1.509 30 40 FDEB Cc1nnnn1-c1ccc(F)c(NS(=O)(=O)c2ccc(C#N)cc2)c1 57784245 SYVOIYNXROJFPT-UHFFFAOYSA-N 358.358 1.782 30 40 FDEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F)C1CC1 5269314 JVQJDLXUTOWJFS-OVJMFRMASA-N 354.428 1.837 30 40 FDEB CCOC(=O)/C(=N/Nc1cc(C(=O)OC)cc(C(=O)OC)c1)C(C)=O 662529 VHNOSDQMRRHLBZ-QGOAFFKASA-N 350.327 1.180 30 40 FDEB CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(F)c1 870883 GFGIUVMFJIVQQV-QGZVFWFLSA-N 362.401 1.832 30 40 FDEB Cc1c(C#N)c(NC(=O)CN2CCNC(=O)C2)n(-c2ccccc2)c1C 54583000 VTCZQGQHYCEDCQ-UHFFFAOYSA-N 351.410 1.336 30 40 FDEB COCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCCCC1 2284675 SQKZWDHHMTTWGW-AWEZNQCLSA-N 353.426 1.990 30 40 FDEB COC[C@@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCOCC1 2353035 XWNCIKHETOJICQ-ZIAGYGMSSA-N 370.409 1.652 30 40 FDEB C=CCN1CC[C@]2(CN(Cc3cnn(C)c3)C[C@@H]2c2nccs2)C1=O 306125146 CIBPKWYBUBPLPR-CRAIPNDOSA-N 357.483 1.881 30 40 FDEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCC#N 409359984 NTSNUVUFBZPTFE-UHFFFAOYSA-N 350.334 1.895 30 40 FDEB COC(=O)c1sc(S(=O)(=O)/N=C(\O)C(C)C)c(C(=O)OC)c1C 48559293 INVBGSFJWWODNL-UHFFFAOYSA-N 363.413 1.931 30 40 FDEB C=CCOC(=O)[C@H]1[C@@H](c2cccc(OC)c2)c2c(O)n[nH]c2C[C@@]1(C)O 4908673 FXSIRFOWSICKNB-ZSZQSSIHSA-N 358.394 1.908 30 40 FDEB Cn1c(=O)n(C)c2cc(C[C@@H](C#N)C(=O)Nc3cccc(O)c3)ccc21 61718448 MIXALQZYTSWPGL-ZDUSSCGKSA-N 350.378 1.904 30 40 FDEB Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(C#N)cc1)C1=C(CCCC1=O)N2 4279362 VNWMQJMNPPVEAT-HNNXBMFYSA-N 362.389 1.520 30 40 FDEB Cc1cc(C)c(C#N)c(SCCn2cnc3c2c(=O)n(C)c(=O)n3C)n1 9319406 XYGIIEQIGBPHLN-UHFFFAOYSA-N 370.438 1.110 30 40 FDEB COC(=O)CN(CC#N)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl 95961863 BWCDPJSNGWPMPG-UHFFFAOYSA-N 367.210 1.689 30 40 FDEB COc1ccc(C(=O)C2=C3SCCN3C(=O)[C@H]2CC(=O)O)c(OC)c1 95920193 HENGJDSCNFVZRB-NSHDSACASA-N 363.391 1.778 30 40 FDEB N#CCN1CCOC2(CCN(C(=O)c3ccnnc3)CC2)c2ccccc21 96243976 WPWPDFLBAYVNDT-UHFFFAOYSA-N 363.421 1.968 30 40 FDEB C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO 4429996 JYGXADMDTFJGBT-MKIDGPAKSA-N 362.466 1.782 30 40 FDEB in-vitro NC1=C(c2nc3ccccc3c(=O)[nH]2)C(=O)CN1c1ccc([N+](=O)[O-])cc1 4367497 OYOBSWRQYYCZHP-UHFFFAOYSA-N 363.333 1.548 30 40 FDEB Cc1ccc(C2=[N+]([O-])[C@]3(CCCC/C3=N\NC(N)=S)N(O)C2(C)C)o1 7787381 YPQINPFBELRJJN-YAJBTMAUSA-N 365.459 1.830 30 40 FDEB CCn1cc(C#N)c(=O)n(CC(=O)N(Cc2ccccc2F)C2CC2)c1=O 10854697 KLJVZWYDSZRYEA-UHFFFAOYSA-N 370.384 1.232 30 40 FDEB O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/c2cnc3ccccc3n2)cc1 17073750 UTWFUXCBUGAKCD-LICLKQGHSA-N 357.351 1.850 30 40 FDEB C[C@H](Oc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)C(=O)O 409404093 KEEKVXSQMHTEPX-AKCLSAJKSA-N 354.362 1.680 30 40 FDEB Oc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc1 4373016 DVUJSJGWYJBFML-CPNJWEJPSA-N 369.429 1.460 30 40 FDEB C#Cc1cccc(NC(=O)CNC(=O)CCCNC(=O)c2ccco2)c1 40152071 UEZIIRBYNVKYRB-UHFFFAOYSA-N 353.378 1.526 30 40 FDEB CN(C)CCN1C(C(=O)c2ccccc2)=C(N)c2ccccc2S1(=O)=O 1405763 FKSLKQSBNMLTCQ-UHFFFAOYSA-N 371.462 1.763 30 40 FDEB COC(=O)C[C@H]1S/C(=N/N=C/c2ccc(OC)c(OC)c2)NC1=O 6582710 QIZPQAYHSCMFKF-GGNJANJASA-N 351.384 1.188 30 40 FDEB CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 101306685 HDQPZALVHJSNFY-QLXQBBHQSA-N 352.481 1.940 30 40 FDEB C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)/C=C/C(=O)O)cc1 2137210 LNQSVXGFPWSAKY-MDZDMXLPSA-N 350.396 1.629 30 40 FDEB CCCCn1nc(C(=O)O[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)ccc1=O 39572111 BDGPGVGRPZOLDR-SCLBCKFNSA-N 362.430 1.643 30 40 FDEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1)C1CC1 5206563 VTCBNRFWVUIHHP-WTIYMYMHSA-N 364.492 1.736 30 40 FDEB COc1ccccc1N1/C(=N/C(=O)CC#N)S[C@H]2CS(=O)(=O)C[C@@H]21 5322875 IRLUFYKFCQQDHY-XMPKOVAPSA-N 365.436 1.210 30 40 FDEB O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 5486025 FPBUTPVYOILURQ-FNOZUXQISA-N 368.436 1.153 30 40 FDEB C#CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(O)nc2ccccc2c1=O 409353580 NTONOLXWDBZJJC-UHFFFAOYSA-N 364.317 1.905 30 40 FDEB Cc1ccc([C@@H]2C[C@@H](C)N(C(=O)CCn3cc(C#N)c(O)nc3=O)C2)cc1 602139321 FYTAESGYDOKIDL-GDBMZVCRSA-N 366.421 1.924 30 40 FDEB C=CCN1/C(=N\C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101225044 HTTYIMQAUVHCCW-FZJVYVCZSA-N 366.464 1.348 30 40 FDEB N#CC(C#N)=c1s/c(=C\c2ccco2)c(=O)n1-c1ccc(F)cc1F 96793394 NTLYOTUZMFLYDQ-CHHVJCJISA-N 355.325 1.797 30 40 FDEB Cc1nnc2ccc(N3CC(N(C)c4ncc(C#N)cc4Cl)C3)nn12 1565520790 PPRIRWBLFWCKAD-UHFFFAOYSA-N 354.805 1.678 30 40 FDEB CN([C@]1(C#N)CCOC1)S(=O)(=O)c1ccnn1CCc1ccccc1 598735175 RJOSOQBRXILTRS-KRWDZBQOSA-N 360.439 1.429 30 40 FDEB C=CCNS(=O)(=O)c1cc(C)n(S(=O)(=O)c2ccccc2)c1C 13585857 XYLCWCHMZMXINW-UHFFFAOYSA-N 354.453 1.806 30 40 FDEB C#Cc1cccc(NC(=O)CNC(=O)[C@@H]2CCCN(c3ncccn3)C2)c1 57991207 WOGCVPMGMJTFSW-MRXNPFEDSA-N 363.421 1.429 30 40 FDEB CCC(CC)NC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 12880446 ZLWHYXZKVKFLJI-UHFFFAOYSA-N 364.471 1.763 30 40 FDEB O=C(O)COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)cc1 222371987 HMOZAQDHNBHCEI-VVOQHJALSA-N 366.373 1.537 30 40 FDEB Cc1c(CC(=O)ON2C(=O)CCC2=O)c(=O)oc2cc(O)c(Cl)cc12 97957206 UWYHMPFAKMEJJA-UHFFFAOYSA-N 365.725 1.610 30 40 FDEB C=CCN1C(=O)[C@H]2[C@@H](C(C)C)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 101232396 KKLGMHMENFHEAW-GJRWTSMGSA-N 357.385 1.388 30 40 FDEB CCOC1(OCC)N(C)c2ccccc2[C@@]12C(C#N)(C#N)[C@]2(C#N)C(N)=O 105107165 DQHQOBXMOPGEKR-ROUUACIJSA-N 365.393 1.143 30 40 FDEB Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccncc1)C1=C(N2)c2ccccc2C1=O 12640114 QDUCUBXNXXEYKF-CQSZACIVSA-N 372.384 1.644 30 40 FDEB C=CCNC(=O)NC(=O)CN1C(=O)N[C@](C)(c2ccc(Cl)cc2)C1=O 3516569 BHHNOULKXYWWPM-MRXNPFEDSA-N 364.789 1.119 30 40 FDEB C=CCN1C(=O)NC(=O)/C(=C(\C)Nc2ccccc2NC(=O)CC)C1=O 18039771 WFEOKYZRPFYMRF-PTNGSMBKSA-N 356.382 1.985 30 40 FDEB CC(=O)Nc1nc(/C(O)=N/S(=O)(=O)c2cn(C(C)C)cn2)cs1 89894073 QILJKQROXXSQJQ-UHFFFAOYSA-N 357.417 1.572 30 40 FDEB Cc1oc2nc(O)n(-c3ccccc3)c(=O)c2c1C(=O)N=C1C[C@@H](C)ON1 1602919524 PVHGCOFOURABTQ-SECBINFHSA-N 368.349 1.845 30 40 FDEB C[C@@H]1CCCC[C@@H]1N1CNC(=NS(=O)(=O)c2ccc(F)cc2)NC1 30874944 GZHZWQSRQYAADA-DOMZBBRYSA-N 354.451 1.859 30 40 FDEB C#CCNC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 21903532 FZMBBLUJQYMDKC-UHFFFAOYSA-N 372.402 1.622 30 40 FDEB COCCNC(=O)[C@@H]1CC[C@H](C)N(S(=O)(=O)c2ccccc2C#N)C1 58103962 XMUZSAZDBROBOS-DZGCQCFKSA-N 365.455 1.110 30 40 FDEB COc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C(C)C)cc1 5183913 CDEGKAJNBHZSEG-GIJQJNRQSA-N 356.386 1.459 30 40 FDEB C[C@H](OC(=O)c1cccc(-n2cnnn2)c1)C(=O)NC1(C#N)CCCCC1 9744239 NRLBUQCPEQNKSB-ZDUSSCGKSA-N 368.397 1.550 30 40 FDEB C#CCNC(=O)CNC(=O)Nc1cccc(C[S@@](=O)c2ccccc2)c1 72286361 HJAJUAVKNBHRLG-SANMLTNESA-N 369.446 1.865 30 40 FDEB COc1ccc(C2CC(=O)C(=CNCCN3CCOCC3)C(=O)C2)cc1 100727792 GKQJZZAJCPWVOY-UHFFFAOYSA-N 358.438 1.517 30 40 FDEB Cc1nc(NC(=O)COc2ccc(C#N)cc2)sc1SCC(N)=O 31798305 DPJSFCDQTZVSJI-UHFFFAOYSA-N 362.436 1.918 30 40 FDEB O=C1C(=O)N(CCOCCO)[C@H](c2cccc(O)c2)/C1=C(\O)c1ccco1 102598538 DXXXNELMUROILV-IBOXJLQUSA-N 373.361 1.416 30 40 FDEB CC1(C)[C@@H]2CC[C@]1(C)/C(=N/N=C1\NC(=O)[C@H](CC(=O)NC(N)=O)S1)C2 100901689 OVPZZMJWZKQGIX-GHQPYQPASA-N 365.459 1.361 30 40 FDEB CN1CCc2c(C#N)c(N3CCOCC3)nc(NC[C@H]3CCCO3)c2C1 13135691 RFPIBVNELAEOQX-CQSZACIVSA-N 357.458 1.369 30 40 FDEB C=CCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(C)cc1)C1=C(COC1=O)N2 4496009 RTQOLKJCJGBZIV-CYBMUJFWSA-N 351.362 1.399 30 40 FDEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1 97968448 DFPOSWLDOXAGON-UWLOGMJLSA-N 358.416 1.074 30 40 FDEB C#CCOc1cccc([C@@H](CC(=O)OCC)c2oc(CO)cc(=O)c2O)c1 71281792 ZOUMJADMZSZOGM-MRXNPFEDSA-N 372.373 1.935 30 40 FDEB C=CCNC(=O)CN1CCC(NC(=O)c2ccc(OC)c(OC)c2)CC1 4908814 VMPZQMANSILWMB-UHFFFAOYSA-N 361.442 1.200 30 40 FDEB CSCC[C@@H](C(=O)/N=C1/NCCS1)N1C(=O)c2ccccc2C1=O 2633062 CSWJWAUMOHBVKM-LBPRGKRZSA-N 363.464 1.623 30 40 FDEB CC1CCN(C(=O)CN2C(=O)N[C@@](C)(c3cccc(C#N)c3)C2=O)CC1 58180293 OXJXHECPZVUDJU-IBGZPJMESA-N 354.410 1.584 30 40 FDEB Cc1cc(C(=O)NC2CCN(C(=O)COc3ccc(C#N)cc3)CC2)no1 58202452 DPYZMAGLVCELNT-UHFFFAOYSA-N 368.393 1.655 30 40 FDEB COc1ccccc1OC[C@H](O)CN1CCN(c2ncccc2C#N)CC1 71279586 QPQXZIKWTWWNPC-QGZVFWFLSA-N 368.437 1.524 30 40 FDEB C=CCn1c(=O)c2c(nc3n2CCN3c2cc(C)cc(C)c2)n(C)c1=O 4386359 LKESNWPLMPQOFA-UHFFFAOYSA-N 351.410 1.851 30 40 FDEB CNC(=O)[C@@H]1CN(C(=O)COc2ccc(C#N)cc2)c2ccccc2O1 7826151 RQNYGYCNYMEJHI-KRWDZBQOSA-N 351.362 1.477 30 40 FDEB CCn1cc(C#N)c(=O)n(C[C@@H](O)COc2ccc(C(C)(C)C)cc2)c1=O 28919882 NHHJTXDHXKZDLV-MRXNPFEDSA-N 371.437 1.639 30 40 FDEB O=c1c2ccccc2nc(O)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2 409354658 AVOUAFMSDPIDBR-UHFFFAOYSA-N 354.278 1.621 30 40 FDEB C=CC[C@H](NS(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O)C(=O)O 325239090 HFNFROURHDXWTF-AWEZNQCLSA-N 352.412 1.293 30 40 FDEB CS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C#N)c2)cc1 223019872 YPFRQJINIVMBNP-UHFFFAOYSA-N 351.409 1.731 30 40 FDEB C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)[C@@H](O)CO 25548298 XBIDABJJGYNJTK-HFTOWYAQSA-N 362.466 1.782 30 40 FDEB biogenic N#Cc1cccnc1N1CCN(Cc2nnc([C@@H]3CCCOC3)o2)CC1 591693115 FHJMOXRXQLPVHN-OAHLLOKOSA-N 354.414 1.552 30 40 FDEB Cn1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2cccs2)n1 719968 YAZUNALWODBOBM-NSHDSACASA-N 357.351 1.648 30 40 FDEB COc1ccccc1[C@@H]1C(C(C)=O)=C(O)C(=O)N1CCN1CCOCC1 4123547 WYKKADQFYGUHSJ-QGZVFWFLSA-N 360.410 1.312 30 40 FDEB COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 18145022 CZDQARVTKZZWIP-RGHHBTPQSA-N 372.443 1.069 30 40 FDEB C=C1[C@H](O)C[C@H]2[C@@H](C=C(C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C 956386989 NVDZRSWQWPPKAI-SMQDHLSRSA-N 350.455 1.204 30 40 FDEB COc1ccc([C@H](NS(=O)(=O)N(C)CCC#N)c2nccn2C)cc1 45799042 ZSTRLBYZAFHZMF-HNNXBMFYSA-N 363.443 1.198 30 40 FDEB CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(O)cc2O)nc1 6569906 KZBOZJYUPULZBU-VCHYOVAHSA-N 364.427 1.969 30 40 FDEB C=CCn1c(S[C@H](C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)n[nH]c1=O 79106722 DOCZFNXVRKINFZ-SNVBAGLBSA-N 364.427 1.852 30 40 FDEB CCOC(=O)c1sc(NC(=O)CN2CCN(C)CC2)c(C#N)c1C 409386169 RDCFMTPRCYBWDG-UHFFFAOYSA-N 350.444 1.291 30 40 FDEB Cc1nc([C@H]2CN(C)CC23CN(C(=O)c2ccc(F)c(C#N)c2)C3)n[nH]1 1775958165 IEKULOANEVXPQO-CQSZACIVSA-N 354.389 1.295 30 40 FDEB C=CCN1C(=O)[C@@]2(SC(NC(C)=O)=NN2C(C)=O)c2cc(C)ccc21 8843724 QXMHJMVZBZBYHX-KRWDZBQOSA-N 358.423 1.683 30 40 FDEB Cc1cc(C)n(CC(=O)Nc2ccccc2N2CCOCC2)c(=O)c1C#N 409412055 QOKFKWZSEPEVGO-UHFFFAOYSA-N 366.421 1.812 30 40 FDEB CCCCOc1ccc(N=C(O)N[C@H]2CCCN(S(C)(=O)=O)C2)cn1 331133982 UEYNAXKIPMDGPQ-AWEZNQCLSA-N 370.475 1.820 30 40 FDEB CN1Cc2ccccc2C[C@H]1C(=O)N1CCN(c2ccccc2C#N)C(=O)C1 82098154 FUPKYPBXQNVBII-FQEVSTJZSA-N 374.444 1.790 30 40 FDEB COc1nc(N/N=C/c2ccc([N+](=O)[O-])cc2)nc(N2CCOCC2)n1 15162315 LHMRVZQZGPINOC-MHWRWJLKSA-N 359.346 1.071 30 40 FDEB C=CCNC(=O)c1ccc(C)c(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1 6739172 AXZRPJKILZMZFP-KBPBESRZSA-N 365.480 1.591 30 40 FDEB CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 11999683 RHFYSGAMOHVKMT-XJFZTKQQSA-N 352.481 1.736 30 40 FDEB CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(F)cc1 218668393 AQRRGWZVBKEVDR-XEZPLFJOSA-N 357.403 1.799 30 40 FDEB CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@H]1C[C@H]2CC[C@H]1C2 250701506 UXGPHGGQEIQWBL-RRIZOPCESA-N 356.513 1.928 30 40 FDEB C[C@@]1(CNC(=O)N2CCC(Oc3ccc(C#N)cc3F)CC2)CCC(=O)N1 590841150 ZHAGXTRGUBJLSW-IBGZPJMESA-N 374.416 1.919 30 40 FDEB COc1ccc(S(=O)(=O)N(N=C(C)C)[C@H]2CCS(=O)(=O)C2)cc1 575426603 WRXOUCYJNIFANO-LBPRGKRZSA-N 360.457 1.269 30 40 FDEB Cc1nn(C)c(C)c1C(=O)N1CC[C@@H]2CN(c3ccc(C#N)cn3)C[C@@H]21 1889116300 WCFOEKKOZFKOFG-CVEARBPZSA-N 350.426 1.655 30 40 FDEB CS(=O)(=O)N[C@@H]1CCOC2(CCN(C(=O)C3(C#N)CCCC3)CC2)C1 1614948228 SBHVRBHBERRVEX-CQSZACIVSA-N 369.487 1.160 30 40 FDEB C=CCNC(=O)CN1CCC(Cn2cnc3cc(F)ccc3c2=O)CC1 2086867310 GTMVBPUPCFHZMO-UHFFFAOYSA-N 358.417 1.550 30 40 FDEB COc1cc([C@@H]2c3cnn(C(C)C)c3NC(=O)[C@H]2[N+](=O)[O-])cc2c1OCO2 100254798 RITJYUPALXGQHF-KGLIPLIRSA-N 374.353 1.931 30 40 FDEB C[C@H]1CCCCN1C(=O)CN1C(=O)N[C@](C)(c2cccc(C#N)c2)C1=O 58181581 PAZKBZRGWZPUSW-ORAYPTAESA-N 354.410 1.726 30 40 FDEB COc1cc(Br)cc(/C=N/Nc2[nH]c(=O)nnc2C)c1O 4368061 SJCRQDPECUJHGP-LHHJGKSTSA-N 354.164 1.396 30 40 FDEB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)Cn1cnc(C#N)n1 14144125 ZXSGHVURFJUEBO-UHFFFAOYSA-N 357.399 1.700 30 40 FDEB Cc1cc(C(=O)N2C[C@@H]3COC[C@]3(COc3ccc(C#N)cn3)C2)on1 96109123 SHNGMANCKROLRQ-KDOFPFPSSA-N 354.366 1.417 30 40 FDEB C[C@H]1N(C(=O)CCn2cc(C#N)c(O)nc2=O)c2ccccc2C1(C)C 602183680 PQQSCZWBAJHJKT-GFCCVEGCSA-N 352.394 1.924 30 40 FDEB Cc1noc(C)c1CN1CCC(OCC#CCN2CCN(C)CC2)CC1 1889084183 VLCSXYKTEITPPI-UHFFFAOYSA-N 360.502 1.523 30 40 FDEB CC(=O)c1ccc(OCC(=O)N2CCN(c3cc(C#N)ccn3)CC2)cc1 30939326 PVXCEARTOUEDMW-UHFFFAOYSA-N 364.405 1.883 30 40 FDEB CN(Cc1cccc(Cl)c1)C(=O)Cn1cc([N+](=O)[O-])cc(C#N)c1=O 7534879 QVZLKBWFFWTKED-UHFFFAOYSA-N 360.757 1.940 30 40 FDEB C#CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(OC)c1OC)CC(=O)N2 4944325 RSXAPRCIQCTGMH-LLVKDONJSA-N 371.418 1.987 30 40 FDEB CCn1cnc2c(N3C[C@H]4CN(c5ccc(C#N)nc5)C[C@@H]4C3)ncnc21 1888900934 BWBZGURGOTVYBK-ZIAGYGMSSA-N 360.425 1.685 30 40 FDEB O=S(=O)(O)c1ccccc1/C=N\N=C\c1ccccc1S(=O)(=O)O 4896587 YMOQRKHGUKKHKI-CKOAPEAFSA-N 368.392 1.633 30 40 FDEB C=CCN(CC=C)C(=O)CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O 2627993 DWAASTIZFPEKGQ-QGZVFWFLSA-N 366.421 1.831 30 40 FDEB CC(=O)NCc1ccc(S(=O)(=O)/N=C(\O)c2cccc(C#N)c2)s1 58044033 RXSAWPZFVJALIX-UHFFFAOYSA-N 363.420 1.949 30 40 FDEB CCOC(=O)c1cc([C@](O)(C(=O)OC)C(F)(F)F)c(/N=C/N(C)C)o1 18120044 REDYANPFIXYPAJ-VXSOZLBZSA-N 366.292 1.601 30 40 FDEB C=CCNS(=O)(=O)c1cccc(C(=O)N[C@H]2CCC[C@@H]2N(C)C)c1 72295884 ZDLNSUZBHKUYBE-HOTGVXAUSA-N 351.472 1.363 30 40 FDEB O=C(NC/C(O)=N/c1ncn[nH]1)N1CCN(c2ccc(Cl)cc2)CC1 71284856 DLRJJTFKSFPGOS-UHFFFAOYSA-N 363.809 1.578 30 40 FDEB Cc1cc(O[C@@H]2CCN(S(=O)(=O)c3ccccc3C#N)C2)cc(=O)n1C 217775498 UMYDXFPGLLTKEK-OAHLLOKOSA-N 373.434 1.407 30 40 FDEB C[C@H]1C[C@@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@H]2[C@@]2(C)C=CC(=O)C=C12 82169460 VHRSUDSXCMQTMA-DHGPSHFASA-N 374.477 1.804 30 40 FDEB COC(=O)[C@@]1(O)C(C(C)=O)=C(O)C(=O)N1c1ccc(Br)cc1 1413390 KWNOHGSMRPPVML-AWEZNQCLSA-N 370.155 1.058 30 40 FDEB CCCc1nnsc1C(=O)N1CCC[C@@H](Oc2nccnc2C#N)C1 225483897 ODRSTIGIAGPSTL-LLVKDONJSA-N 358.427 1.836 30 40 FDEB COc1cc([C@H]2C3=C(CCCC3=O)Nc3c(C(N)=O)cnn32)ccc1O 40267348 RGGDRQJLEKLCEG-INIZCTEOSA-N 354.366 1.718 30 40 FDEB C[C@@H](NC(=O)c1cccs1)C(=O)NS(=O)(=O)c1ccc(C#N)cc1 42303686 NHBSMBFCLMAQFG-SNVBAGLBSA-N 363.420 1.243 30 40 FDEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C)ccc1C 101313009 SZMCGZJBTBXJJA-OVZRNVPMSA-N 368.480 1.551 30 40 FDEB CC[C@H](C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1C)c1ccccc1 9049930 YCFKQMHGCGHCBD-ZWZWITGSSA-N 352.481 1.907 30 40 FDEB C[C@]1(O)CCOC[C@@H]1[C@H]1CCCN1S(=O)(=O)c1cccc(C#N)c1 583616471 YNTQXGNPXOVKMX-ZACQAIPSSA-N 350.440 1.499 30 40 FDEB C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)C[C@@H](OC(=O)/C(=C\C)CO)[C@H]12 958322875 JZJVLLYTTWUPBF-BECWNIRESA-N 362.422 1.982 30 40 FDEB CCC(=O)N/C(=N\OCc1ccc(F)cc1)c1nonc1NC(=O)CC 18021660 QVZCCQCWRVIBJA-UHFFFAOYSA-N 363.349 1.962 30 40 FDEB Cc1nn(C)c(C)c1C(=O)N1CC[C@H]2CN(c3ccc(C#N)cn3)C[C@@H]21 1889116301 WCFOEKKOZFKOFG-HOTGVXAUSA-N 350.426 1.655 30 40 FDEB COC1(OC)N=C(N)[C@@]2(C#N)[C@@H](c3ccccc3Br)[C@@]12C#N 19874871 IYKIDNLJJOXKMM-MRVWCRGKSA-N 361.199 1.884 30 40 FDEB C=CCN(CC=C)C(=O)CN1C(=O)N[C@@](C)(c2ccc(OC)cc2)C1=O 8889249 WPIXNZXQEYVXPY-IBGZPJMESA-N 357.410 1.663 30 40 FDEB N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F 101309542 ATEOVWAMRRYFRX-BMIAZUDFSA-N 371.390 1.480 30 40 FDEB C=CCn1c(SCC(=O)N2CCNC2=O)nc2sccc2c1=O 12567772 JUUALQNJEQSYRP-UHFFFAOYSA-N 350.425 1.288 30 40 FDEB O=C1[C@H]2[C@H](C(=O)N1/N=C/c1ccc(O)c([N+](=O)[O-])c1)[C@H]1C=C[C@H]2C12CC2 408728099 ZTLOEOMUQYOZSU-GHXGMZSISA-N 353.334 1.832 30 40 FDEB CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 5266779 NDSKNMBPIYREKY-AIXVTDCESA-N 368.436 1.427 30 40 FDEB C=CCn1c(S[C@@H](C)C(=O)N2CCOCC2)nc2ccccc2c1=O 8734493 BXKKKHOUPRJFSB-ZDUSSCGKSA-N 359.451 1.922 30 40 FDEB COc1ccccc1N1C(=O)NC(=O)[C@H](/C=N/Cc2ccccn2)C1=O 408537335 VIPWOKPKJSFPTI-MDBUFAAASA-N 352.350 1.560 30 40 FDEB Cc1nc(C)n(C[C@H]2CCCN(C(=O)Nc3ccn(CCC#N)n3)C2)n1 333381029 AVSRQDLHMJNUDJ-HNNXBMFYSA-N 356.434 1.949 30 40 FDEB Cc1nn(C)cc1C(=O)N1CC[C@]2(CC(=O)N(c3ccc(C#N)cc3)C2)C1 585101607 NKXBYVAELHWNMQ-FQEVSTJZSA-N 363.421 1.869 30 40 FDEB C/C(=N/NC(N)=S)c1ccc2c(c1)/C(=N/NC(N)=S)c1ccccc1-2 16921855 IXXSXOBUVNUOTO-JGCCSJLHSA-N 368.491 1.810 30 40 FDEB CCc1nnc2ccc(N3C[C@H]4CN(c5cc(C#N)ccn5)C[C@@H]4C3)nn12 1888897765 HPTOCIKALBIOSV-GJZGRUSLSA-N 360.425 1.526 30 40 FDEB O=C1Nc2ccc(S(=O)(=O)O)cc2/C1=C1\Nc2ccccc2\C1=N/O 1772768863 VUIXUTVIIOVVHV-OIXOFKMYSA-N 357.347 1.901 30 40 FDEB CCn1cnc2c(N3C[C@@H]4CN(c5cccnc5C#N)C[C@H]4C3)ncnc21 2087044166 LXHLZQIRPXOQMV-KBPBESRZSA-N 360.425 1.685 30 40 FDEB CCc1cc(C(=O)OC)c(NC(=O)C[C@@H]2S/C(=N\C)N(C)C2=O)s1 100640126 RYFDPSFBQBOYFS-GLTXTHCDSA-N 369.468 1.985 30 40 FDEB COc1ccc(N2/C(=N\C(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 101318769 JHYWYBHVLPOSFT-YXEAAEFPSA-N 365.436 1.210 30 40 FDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C[C@H](O)c2ccccc2)CC1 25764083 OWQAWVNVNFILPV-SFHVURJKSA-N 371.462 1.598 30 40 FDEB C/N=C1\S[C@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)C(=O)N1C 5156992 BCECWPRUPUESQP-PHIZWAGYSA-N 352.372 1.492 30 40 FDEB CN(Cc1cc(O)nc(N)n1)[C@H]1CCN(c2cc(Cl)ccc2C#N)C1 572898413 YHARYQKMKKXFBV-AWEZNQCLSA-N 358.833 2.000 30 40 FDEB Cc1cc(C)n([C@H](C)C(=O)N2CCN(c3c(C#N)c(C)nn3C)CC2)n1 530359517 HIZRCGGGQPQDRG-OAHLLOKOSA-N 355.446 1.323 30 40 FDEB Cc1ccc(CC[C@H](C)/N=C(/O)N2CCC(CS(N)(=O)=O)CC2)o1 331294639 RXGPMVYJYOYQCV-LBPRGKRZSA-N 357.476 1.824 30 40 FDEB C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N[C@H]1CCCC[C@@H]1C#N 598075808 DSGZWZIKPUIFMI-SCRDCRAPSA-N 353.419 1.691 30 40 FDEB N#Cc1ccc(CN2CCOC[C@]3(CC(=O)N(c4ccncn4)C3)C2)cc1 585104958 WMLXQAMHYHNUBU-HXUWFJFHSA-N 363.421 1.604 30 40 FDEB CCOC(=O)[C@H]1[C@H](C#Cc2ccccc2)[C@@H](C(=O)OCC)C(=O)C[C@]1(C)O 4477008 MOXCOLXPODXBCR-FLTJSSMESA-N 372.417 1.737 30 40 FDEB N#Cc1ccsc1NC(=O)COC(=O)c1ccc(N2CCOCC2)nc1 21590562 HNEOPNVLPUIZIE-UHFFFAOYSA-N 372.406 1.647 30 40 FDEB CN1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@H]21 101318977 ZLMCYZYMFFLCNR-UWLOGMJLSA-N 374.871 1.446 30 40 FDEB C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1cccc(OC)c1 8685704 GUAPHWYKGRDGRA-CQSZACIVSA-N 369.377 1.632 30 40 FDEB C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C/C=C1/C(=O)OC[C@@H]1O 3881798 BOJKULTULYSRAS-BSSQHHCISA-N 350.455 1.963 30 40 FDEB N#Cc1ccccc1OCC(=O)OCCN1C(=O)c2ccccc2C1=O 6551635 MVAQRZCTEPAZAB-UHFFFAOYSA-N 350.330 1.776 30 40 FDEB COC(=O)[C@](C)(c1ccccn1)N(C)S(=O)(=O)c1cccc(C#N)c1 95461683 KIWLTQQVBFLRDN-KRWDZBQOSA-N 359.407 1.662 30 40 FDEB Cc1cc(N2CCN(c3nccnc3C#N)CC2)nc(N2CCCC2)n1 1889085226 KKASSHNFKDMYMH-UHFFFAOYSA-N 350.430 1.374 30 40 FDEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@H]2c1ccc(O)c(OC)c1 4101493 FGKBLERAPKPTHT-KJRLAJNESA-N 359.378 1.657 30 40 FDEB CN(C)/N=C(\c1nc2ccc([N+](=O)[O-])cc2nc1O)[C@@H](O)c1ccco1 8653571 YOVJYQOWSYMMOA-SJPXOZHESA-N 357.326 1.836 30 40 FDEB C#CCNC(=O)CCNC(=O)/C=C/c1cc(Cl)c(OC)c(OC)c1 58140722 TUKOJGIYKAJDGN-AATRIKPKSA-N 350.802 1.626 30 40 FDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[C@H]2C=CCC2)CC1 14137128 BNCVUARYNKELKO-HNNXBMFYSA-N 359.451 1.747 30 40 FDEB C/C(=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc(C#N)cc1 5504533 YTPBUJZXEWXHCW-VCHYOVAHSA-N 359.367 1.950 30 40 FDEB N#Cc1ccc(N2CCN([C@H](C(N)=O)c3ccc(Cl)cc3)CC2)nn1 95453242 RAKVNOBHDMICJA-INIZCTEOSA-N 356.817 1.350 30 40 FDEB COc1ccc(S(=O)(=O)Oc2cccc(/C=N/NC(N)=S)c2)cc1 408925555 SCBGYPSHDJCVEO-LICLKQGHSA-N 365.436 1.630 30 40 FDEB CN(C)C(=O)CO[C@@H]1CSC2(C1)CN(C(=O)c1cccc(C#N)c1)C2 575402330 APSCHXJFCUHLBU-HNNXBMFYSA-N 359.451 1.363 30 40 FDEB NC(=O)c1ccccc1N/N=C1/C(=O)N(C(N)=S)N=C1c1ccccc1 12376580 PQPXPLSMBSSGGC-KGENOOAVSA-N 366.406 1.044 30 40 FDEB C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccc(N3CCCC3)cc2)C1=O 7219774 IQUSDPFJKAKJQX-UHFFFAOYSA-N 356.382 1.202 30 40 FDEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc3c(cc1[N+](=O)[O-])OCO3)[C@H]1C=C[C@H]2C1 104606589 CUHMCEPOFDJTFX-TWGWHWFHSA-N 355.306 1.465 30 40 FDEB CNS(=O)(=O)c1cccc(C(=O)[C@@H](C#N)c2nc3ccccc3[nH]2)c1 6908222 NWOFVIMSGKPOOY-CYBMUJFWSA-N 354.391 1.961 30 40 FDEB CNS(=O)(=O)c1cccc(C(=O)[C@H](C#N)c2nc3ccccc3[nH]2)c1 6908223 NWOFVIMSGKPOOY-ZDUSSCGKSA-N 354.391 1.961 30 40 FDEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCC(=O)NCc1ccco1 8776012 BCHBYXXSJBTELU-UHFFFAOYSA-N 352.350 1.890 30 40 FDEB C=CCNc1nc(C(=O)O[C@@H](C)C(=O)Nc2ncnc3nc[nH]c23)cs1 9447600 NOJVLKHXIUVIKU-QMMMGPOBSA-N 373.398 1.591 30 40 FDEB CCOC(=O)[C@@H]1[C@H](c2ccc(C#N)cc2)NC(=O)N[C@]1(O)C(F)(F)F 35026148 RBTQSNLOAJYGLB-COPLHBTASA-N 357.288 1.342 30 40 FDEB CN(C(=O)c1cc(-c2ccccc2)on1)C1CN(c2nccnc2C#N)C1 1775974503 IEVQPSWXYDPMSA-UHFFFAOYSA-N 360.377 1.964 30 40 FDEB N#CCCN(Cc1ccccn1)C(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 100821366 PBPYWBWSKDFGBP-USJZOSNVSA-N 364.405 1.131 30 40 FDEB C[C@@]1(c2ccccc2F)NC(=O)N(CC(=O)N[C@@](C)(C#N)C2CC2)C1=O 58195306 XNWFVZHHJOINBD-ROUUACIJSA-N 358.373 1.401 30 40 FDEB CC(=O)Nc1ccc(S(=O)(=O)N/N=C(\C)c2cc(O)ccc2O)cc1 17074727 FOCBTJGNTRSPDS-VCHYOVAHSA-N 363.395 1.759 30 40 FDEB COc1ccccc1N1/C(=N/C(=O)CC#N)S[C@H]2CS(=O)(=O)C[C@H]21 5322873 IRLUFYKFCQQDHY-BVTOWSSGSA-N 365.436 1.210 30 40 FDEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OC 409361345 RYNCBVDIAHWRKJ-UHFFFAOYSA-N 370.321 1.910 30 40 FDEB N#C[C@]1(CO)[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccccc1 252516825 XCNFGRPRIJTOIM-KSZLIROESA-N 357.387 1.857 30 40 FDEB N#Cc1nccnc1N1CC[C@H](COc2ccc3nnc(C4CC4)n3n2)C1 1888890254 SEMOJWHSPVTIJN-LBPRGKRZSA-N 362.397 1.569 30 40 FDEB CCn1cnc2c(N3C[C@@H]4CN(c5ccc(C#N)cn5)C[C@H]4C3)ncnc21 1888897787 RFVGWXJNAIFFNL-GJZGRUSLSA-N 360.425 1.685 30 40 FDEB CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1 5267837 NRAQPVLRBZSCKI-QPRSIOOTSA-N 367.496 1.764 30 40 FDEB CCOC(=O)COc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 101021349 NTPJXKLMZJECOW-VLMUCYGXSA-N 368.389 1.770 30 40 FDEB C[C@]1(c2ccc(NS(=O)(=O)c3ccc(C#N)cc3)cc2)NC(=O)NC1=O 32818937 SWNBGXDKBKOSGR-QGZVFWFLSA-N 370.390 1.414 30 40 FDEB Cc1ccccc1CC(=O)N1CCN(CC(=O)N(C)C(C)(C)C#N)CC1 58202113 CTKOVGVQJXRRLQ-UHFFFAOYSA-N 356.470 1.442 30 40 FDEB C#CCNC(=O)COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1 8372053 KLODSOOAXXEPIQ-GOSISDBHSA-N 364.401 1.320 30 40 FDEB CCOC(=O)c1ccc(-c2ccc(/C=N\Nc3nnc(C)n3N)o2)cc1 408978926 OTPVEOIMHYMRFC-GRSHGNNSSA-N 354.370 2.183 30 40 FDEB CCOc1cc(/C=N\N2C(=O)CSC2=S)ccc1OCC(=O)OC 409329263 CZUMVIRWGBNFFA-APSNUPSMSA-N 368.436 1.831 30 40 FDEB CN1C[C@@H](C(=O)NCC#CCOc2cccc(C(F)(F)F)c2)CC1=O 85474101 XUAIKKPNBURHKK-LBPRGKRZSA-N 354.328 1.682 30 40 FDEB C=C1[C@@H](O)[C@H]2[C@@H](O)[C@@H](C)C[C@@]2(O)C(=O)/C(C)=C\[C@H]2[C@@H](C[C@H]1O)C2(C)C 257497543 NVDZRSWQWPPKAI-CDSIIFSESA-N 350.455 1.204 30 40 FDEB biogenic,in-vitro CC1(C)OB([C@@H]2CCN(C(=O)N[C@@H]3CCC[C@@H](C(N)=O)C3)C2)OC1(C)C 1776007431 BZKDLMWDFAVVLM-MGPQQGTHSA-N 365.283 1.908 30 40 FDEB N#Cc1cc([N+](=O)[O-])ccc1NCCCN1CCN(c2ncccn2)CC1 12521673 MCQRDILDXNQFBB-UHFFFAOYSA-N 367.413 1.881 30 40 FDEB CC(C)c1ncnc(N2C[C@H]3CN(c4nccc(C#N)n4)C[C@@H]3C2)c1F 1888855828 PMOGMDSEZNATSI-STQMWFEESA-N 353.405 1.973 30 40 FDEB COc1ccc(/C=N/n2nnc(C(=O)NCc3ccccc3)c2O)cc1 6006200 HSKJFZQVXVNQLC-UDWIEESQSA-N 351.366 1.805 30 40 FDEB C=C(C)Cn1c(=O)c2c(nc3n(C[C@@H]4CCCO4)c(C)c(C)n23)n(C)c1=O 4314284 WXFKBZFDUHWQDX-AWEZNQCLSA-N 371.441 1.521 30 40 FDEB O=C(NC[N+]12CCO[B-]1(c1ccc(Cl)cc1)OCC2)c1ccccc1O 195792742 GYVDJCWVQXSCDU-UHFFFAOYSA-N 374.633 1.456 30 40 FDEB C[C@H](OC[C@@H]1CCCCO1)C(=O)NS(=O)(=O)c1cccc(C#N)c1 69343667 LHAWXECYADJYON-JSGCOSHPSA-N 352.412 1.337 30 40 FDEB C#CCN(C(=O)c1csc(Br)c1)[C@@H]1CCS(=O)(=O)C1 37846320 DJLJKHDZHMGEKF-SNVBAGLBSA-N 362.270 1.773 30 40 FDEB CN(C)C[C@@H]1COC2(CCCC2)CN1S(=O)(=O)c1ccsc1C#N 585094396 YBAFVZSCGZEDDC-CYBMUJFWSA-N 369.512 1.884 30 40 FDEB C[C@H]1CN(S(=O)(=O)CCNc2ccc(C#N)cc2[N+](=O)[O-])C[C@@H](C)O1 40091255 GCQBXADRAVIDET-TXEJJXNPSA-N 368.415 1.317 30 40 FDEB S=C(NC[C@@H]1CCCO1)N/N=C/c1ccc(N2CCOCC2)s1 7784087 KLQWDCOMYSSIAX-OOIIIRTPSA-N 354.501 1.562 30 40 FDEB N#Cc1cc([N+](=O)[O-])ccc1N1CCCN(CC(=O)N2CCCC2)CC1 32765339 RSZGAUJWDAHRDM-UHFFFAOYSA-N 357.414 1.601 30 40 FDEB Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccco1 102740674 ARUYOCFSXTVYGO-UYTDBDHRSA-N 372.425 1.993 30 40 FDEB N#Cc1ccc(F)c(CS(=O)(=O)NCC(=O)NC2CCCCC2)c1 89768261 JTGCYXCXIOCVRL-UHFFFAOYSA-N 353.419 1.566 30 40 FDEB N#C[C@]12C3=C(CCC3)N[C@@H](c3ccccc3)[C@@]1(C#N)C(N)=NC21OCCO1 13115981 ILRSUIAVJCZVBG-WDSOQIARSA-N 361.405 1.860 30 40 FDEB COc1cccc(/C=N/N=C(\N)c2nonc2N)c1OCc1ccccc1 17075196 KUUUTSVKGZUNBP-UFFVCSGVSA-N 366.381 1.979 30 40 FDEB C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cccs1 4291692 SZHITTUYYWSRAM-CYBMUJFWSA-N 373.434 1.706 30 40 FDEB COc1ccc(-c2nc(SCC(=O)NC3CC3)[nH]c(=O)c2C#N)cc1 31610567 BDJGPYYQQLXFQJ-UHFFFAOYSA-N 356.407 1.688 30 40 FDEB C=C(C)[C@H](NC(=O)N1CC[C@H](NS(C)(=O)=O)C1)c1ccc(F)c(F)c1 185463863 BMZUBCCJQDWGTO-WFASDCNBSA-N 373.425 1.915 30 40 FDEB Cn1ccnc1[C@@H]1[C@@H](CNc2nccnc2C#N)CCC(=O)N1C1CC1 596560911 AONAPJMZHNAPTE-WBMJQRKESA-N 351.414 1.636 30 40 FDEB COc1ccc(C(=O)N(C)C2CN(c3nccnc3C#N)C2)cc1OC 1775974227 YUZPLKAEZZAIOW-UHFFFAOYSA-N 353.382 1.326 30 40 FDEB Cc1ccccc1Cn1c(SCC#N)nc2c1c(=O)n(C)c(=O)n2C 4540794 XRZWAFLMIWBKSB-UHFFFAOYSA-N 355.423 1.406 30 40 FDEB O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1NN=C1CCCC1 5163346 AGNSBAARRQYGCE-UHFFFAOYSA-N 368.415 1.958 30 40 FDEB CCCNC(=O)c1cccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1 71328684 JHLNNCKCDKLYDI-OLZOCXBDSA-N 353.469 1.316 30 40 FDEB CN1C(=O)CO[C@H](c2ccc(NC(=O)c3cccc(C#N)c3)cc2)[C@H]1CO 72321473 MIKZTTQEKRQVFT-IEBWSBKVSA-N 365.389 1.701 30 40 FDEB biogenic,in-vitro C[C@]12CC[C@H]3[C@@H](C[C@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO 79841965 RVOXVZIZUGYSPL-BUPQPSJMSA-N 362.466 1.782 30 40 FDEB in-vitro C=CCn1c(=O)c2c(nc3n2CCN3c2ccc(N(C)C)cc2)n(C)c1=O 10109142 YEUBISDTPURWPI-UHFFFAOYSA-N 366.425 1.300 30 40 FDEB CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(OC)c1 13115491 CMBDGYNIZMELAK-CRQJOFGKSA-N 354.453 1.707 30 40 FDEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc([N+](=O)[O-])c1O 409183300 TZWBIBJLBXUDPU-HIZMZYMTSA-N 371.349 1.840 30 40 FDEB CC1(C)OB(c2cnc(NS(=O)(=O)c3ccccc3)nc2)OC1(C)C 1307318961 DLDLVDDXHLVCFE-UHFFFAOYSA-N 361.232 1.577 30 40 FDEB C[C@H]1CCCC[C@@H]1N1CNC(=NS(=O)(=O)c2ccc(F)cc2)NC1 30874949 GZHZWQSRQYAADA-WFASDCNBSA-N 354.451 1.859 30 40 FDEB N#Cc1cc(C#N)c(SCC(=O)NCc2ccc3c(c2)OCO3)nc1N 21424503 VOPODJFVSHUTLN-UHFFFAOYSA-N 367.390 1.544 30 40 FDEB CCOC(=O)CN(CC(=O)N(CCC#N)CCC#N)Cc1ccccc1 58185740 JDJGVXZWLRKYAK-UHFFFAOYSA-N 356.426 1.708 30 40 FDEB CN(CCC#N)C(=O)COC(=O)c1nn(-c2ccccc2)c2c1CCC2 12934253 KMPQYBVEYSMGTL-UHFFFAOYSA-N 352.394 1.890 30 40 FDEB N#CCCN(/N=C/c1ccc([N+](=O)[O-])o1)C1=NS(=O)(=O)c2ccccc21 17076409 BHFWXAFMZSWMOA-LICLKQGHSA-N 373.350 1.886 30 40 FDEB COc1cc(/C=N\N=C2/NC(=O)[C@H](CC(=O)O)S2)cc(OC)c1OC 13547912 GRZBITUAWOJSNW-FQKZPNAISA-N 367.383 1.109 30 40 FDEB C/N=C1/S/C(=C\c2ccc(OCC(=O)OC)c(OC)c2)C(=O)N1C 15924419 LVEADERPIWDLRG-PZLHKEIMSA-N 350.396 1.779 30 40 FDEB CCN=c1nc(N2CCN(c3nc4c(cc3C#N)CCCC4)CC2)cc[nH]1 1888876082 CFSNCQKJSLWMNZ-UHFFFAOYSA-N 363.469 1.802 30 40 FDEB CNC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C#N)cc2)c2ccccc2O1 15359371 QTUIJRRZSQPCHJ-INIZCTEOSA-N 357.391 1.261 30 40 FDEB C=C(C)CN1N=C(c2ccccc2)Cn2c1nc1c2c(=O)n(C)c(=O)n1C 4316642 DDBLOWLMDWZBBR-UHFFFAOYSA-N 364.409 1.234 30 40 FDEB COc1ccc(/C=N/Nc2nc(OC)nc(N3CCOCC3)n2)c(OC)c1 4363281 BIXHCKAJXYHJEJ-WOJGMQOQSA-N 374.401 1.180 30 40 FDEB CS(=O)(=O)NC[C@@H]1CCCCN1CC(=O)NC1(C#N)CCCCCC1 51734640 CXGNEERCPGVYCK-HNNXBMFYSA-N 370.519 1.123 30 40 FDEB NC(=S)N/N=C/c1ccc(OC(=O)COc2ccccc2Cl)cn1 6513929 JMKQBSDQJKEATH-FBCYGCLPSA-N 364.814 1.887 30 40 FDEB C[C@@H](OC(=O)CSc1cccc[n+]1[O-])C(=O)Nc1sccc1C#N 21604102 CIUMUHCWPWYOIK-SNVBAGLBSA-N 363.420 1.916 30 40 FDEB COc1cccc(CN2/C(=N\C(C)=O)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 102609183 SASMRONLXWRSBV-RNJZADNYSA-N 354.453 1.312 30 40 FDEB Cc1cc(C)cc(N2/C(=N\C(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 101309393 QFBPCCLPDCUFEK-GGNAOWBESA-N 363.464 1.819 30 40 FDEB CSc1nc(C2CC2)cc(C(=O)OCC(=O)N2CCOCC2)c1C#N 10711065 KGVDVTFMJKYQBP-UHFFFAOYSA-N 361.423 1.568 30 40 FDEB CCn1cc(C#N)c(=O)n(CC(=O)c2cc(C)n([C@@H](C)COC)c2C)c1=O 10851842 ANFVIAAVUBPBLV-ZDUSSCGKSA-N 372.425 1.410 30 40 FDEB Cc1ccc(C)c(OC[C@@H](O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)c1C 12904271 AEUKSIOGISKACA-HNNXBMFYSA-N 369.421 1.193 30 40 FDEB COc1ccc(S(=O)(=O)/N=C(\O)[C@@H](C)NC(=O)c2ccco2)cc1 48583166 ASPLOKAJSOSQFO-SNVBAGLBSA-N 352.368 1.752 30 40 FDEB CC(C)(C)N/N=C(/S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 13597984 QSYFDIUVXGGGDZ-UHFFFAOYSA-N 372.516 1.708 30 40 FDEB N#Cc1c(NC(=O)CN2CCN(C(=O)C3CC3)CC2)sc2c1CCC2 14185026 WBQYNSKYVZEUPN-UHFFFAOYSA-N 358.467 1.601 30 40 FDEB C=CCn1c(C)nnc1SCCN1C(=O)c2ccccc2S1(=O)=O 6909437 PGNPSMSXGFRUDD-UHFFFAOYSA-N 364.452 1.709 30 40 FDEB CN(Cc1ccccc1Br)c1c(C#N)c(=O)n(C)c(=O)n1C 9690527 RADVYYNNEFUFDN-UHFFFAOYSA-N 363.215 1.355 30 40 FDEB O=C1Nc2ccc(Br)cc2/C1=N/N1C(=O)CSC1=S 39364945 NSUDULZMYMMYQI-UHFFFAOYSA-N 356.226 1.966 30 40 FDEB CN(C)C[C@H]1CN(c2nccc(B3OC(C)(C)C(C)(C)O3)c2F)CCO1 265540541 CXYGJHCVTRSTIC-ZDUSSCGKSA-N 365.258 1.287 30 40 FDEB O=C1Nc2ccccc2[C@]1(O)CC(C[C@]1(O)C(=O)Nc2ccccc21)=NO 5379441 YSKMOSQVNSSMMV-RTBURBONSA-N 367.361 1.277 30 40 FDEB Oc1ccc(/C=N\N2CCN(/N=C\c3ccc(O)cc3O)CC2)c(O)c1 4990759 BRFSGOLVUFKOST-YZLQMOBTSA-N 356.382 1.495 30 40 FDEB COc1cc(C(=O)N(CCC#N)Cc2ccco2)ccc1OCC(N)=O 58201643 MZOJFLJOGIELKG-UHFFFAOYSA-N 357.366 1.708 30 40 FDEB Cc1nn(CC(=O)NC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)c(=O)c(C#N)c1C 36384453 WYZPPLYEOFUCED-ZIBATOQPSA-N 359.430 1.382 30 40 FDEB COc1cc(I)c(C(=O)N(C)CC#N)cc1OC 72072130 PEQWHHANLRNYNP-UHFFFAOYSA-N 360.151 1.904 30 40 FDEB CC(C)N(CC(N)=O)CC(=O)NCC#Cc1cccc(C(F)(F)F)c1 31346385 BYDCIXHVSFHJFK-UHFFFAOYSA-N 355.360 1.369 30 40 FDEB CCn1cc(C#N)c(=O)n(CC(=O)Nc2ncc(Cl)cc2Cl)c1=O 31794420 XAFMYSROVBUTIH-UHFFFAOYSA-N 368.180 1.242 30 40 FDEB CN1/C(=N\C(=O)Cc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21 101319004 GRLJUKYMUZBGBR-DDGKQPTKSA-N 358.872 1.609 30 40 FDEB CCCCCCCNc1nc(N2CCOCC2)nc(N2CCOCC2)n1 100554185 SHLCNZUWCBOXCM-UHFFFAOYSA-N 364.494 1.927 30 40 FDEB COc1ccc(N=C[C@@H]2C(=O)NC(=O)N([C@@H]3C[C@H]4CC[C@H]3C4)C2=O)nn1 408532970 IXOLXKBIMHZAQH-NNYUYHANSA-N 357.370 1.071 30 40 FDEB N#Cc1ccc(C(=O)Nc2ccc([C@H]3OCC(=O)N[C@@H]3CO)cc2)cc1 72321056 RUZUMHBNNMOQMK-SJLPKXTDSA-N 351.362 1.359 30 40 FDEB biogenic,in-vitro C=C1C(=O)O[C@@H]2/C=C(/CO)CC/C=C(\CO)C[C@@H](OC(=O)C(C)C)[C@@H]12 102868906 IAKJNLGPQQXWAV-HZYAFRNTSA-N 350.411 1.673 30 40 FDEB Cc1nn(CC(=O)N2CCc3[nH]c4ccccc4c3C2)c(=O)c(C#N)c1C 26874432 JNBDYPHPGUVNFU-UHFFFAOYSA-N 361.405 1.798 30 40 FDEB Cc1cc(CNc2c(C#N)c(=O)n(C)c(=O)n2C)c2[nH]c(C)c(C)c2c1 57990962 YQCOEUYCIMRJSS-UHFFFAOYSA-N 351.410 1.974 30 40 FDEB Cn1c(N2CCC(CCc3ccccc3)CC2)c(C#N)c(=O)n(C)c1=O 48301659 AJQGYMKEKZPGGM-UHFFFAOYSA-N 352.438 1.805 30 40 FDEB C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(Cc2nnnn2-c2ccccc2)C1=O 39982355 IPJQUAOJHDOYBF-IBGZPJMESA-N 373.376 1.501 30 40 FDEB C#CCN1C(=O)S/C(=C\c2ccc(OCC(=O)OC)c(OC)c2)C1=O 13939724 YAQUQXNLNCMSGZ-ZROIWOOFSA-N 361.375 1.917 30 40 FDEB COc1ccc(N2Cc3nn(Cc4ccccc4C#N)c(=O)n3C2=O)cc1 1547201025 JCYPIDFIMHRZBO-UHFFFAOYSA-N 361.361 1.962 30 40 FDEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(O)c([N+](=O)[O-])c1)[C@H]1C=C[C@H]2C12CC2 408728094 ZTLOEOMUQYOZSU-DNYAUHEBSA-N 353.334 1.832 30 40 FDEB N#Cc1ccc(N2C[C@@H]3CCN(S(=O)(=O)CCC(F)(F)F)[C@H]3C2)nc1 1889138823 PETGRFQVDBRMNW-STQMWFEESA-N 374.388 1.746 30 40 FDEB CO[C@@H]1O[C@H]2C[C@H](c3ccccc3)O[C@@H]2[C@H](OS(C)(=O)=O)[C@H]1N=[N+]=[N-] 6126696 MUSCQDNHHLDDOY-ARSDKDGVSA-N 369.399 1.912 30 40 FDEB CNC(=O)c1cccc(NC(=O)CO/N=C(/N)c2ccc(Cl)cc2)c1 22134721 DDNDFGSKTJNBAT-UHFFFAOYSA-N 360.801 1.975 30 40 FDEB C=CCNC(=O)CSc1nnc(N2CCOCC2)n1-c1ccc(C)cc1 9368770 IZLNIOHUXVLVSR-UHFFFAOYSA-N 373.482 1.807 30 40 FDEB Cc1cc(NC(=O)C(=O)N2CCC(c3cnn(C)c3)CC2)ncc1C#N 518213982 NLHBLLHQCZLEEB-UHFFFAOYSA-N 352.398 1.340 30 40 FDEB COC(=O)[C@@H](CC(C)C)NC(=O)C1CCN(c2ccc(C#N)cn2)CC1 54888471 AMZNMMAOXYUFTA-MRXNPFEDSA-N 358.442 1.874 30 40 FDEB O=S(=O)(N=C1NCN(Cc2ccccc2)CN1)c1ccc(Cl)cc1 19959291 JFHRAXBBIQBIPP-UHFFFAOYSA-N 364.858 1.995 30 40 FDEB COc1cc(C(=O)OCC(=O)N(C)CCC#N)c([N+](=O)[O-])cc1OC 3450069 FUKPFFNWTKBRQE-UHFFFAOYSA-N 351.315 1.141 30 40 FDEB CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(OC)c1 101313637 CMBDGYNIZMELAK-MMEFHMBZSA-N 354.453 1.707 30 40 FDEB Cc1nn(C)c(C)c1S(=O)(=O)N1CCCN(c2ccc(C#N)cc2)CC1 53667012 VDHMJUPTFHHISY-UHFFFAOYSA-N 373.482 1.810 30 40 FDEB COC(=O)c1cc([C@@](O)(C(=O)OC)C(F)(F)F)c(/N=C/N(C)C)s1 12633093 JOBNSMMJJGRSBT-CCXXMQEHSA-N 368.333 1.679 30 40 FDEB CCOC(=O)c1cc(C#N)c(S[C@@H](C)C(=O)N2CCOCC2)nc1C 8776644 XQCCQLXHROWWTH-LBPRGKRZSA-N 363.439 1.778 30 40 FDEB C=C(C)COc1ccc2c(C)c(CC(=O)NC[C@@H](O)CO)c(=O)oc2c1 8764349 KLTFQUBWYOZLID-CYBMUJFWSA-N 361.394 1.068 30 40 FDEB biogenic C=CCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 4184166 IABRICZJASWXCR-UHFFFAOYSA-N 358.485 1.716 30 40 FDEB N#C[C@H]1C(=O)N=C(N2CCN(c3ncccn3)CC2)NC12CCCCCC2 10385652 GJKZAKRRHBKYTE-HNNXBMFYSA-N 367.457 1.317 30 40 FDEB Oc1c(Br)cc(/C=N\Nc2nnn[nH]2)cc1Br 100949455 CKZDWLJGPRACOW-JYOAFUTRSA-N 361.985 1.876 30 40 FDEB N#CC1(NC(=O)COC(=O)c2ccc(-n3cnnn3)cc2)CCCCC1 7250591 TVMWWVNEEATCKA-UHFFFAOYSA-N 354.370 1.162 30 40 FDEB CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 15974301 HDQPZALVHJSNFY-XJFZTKQQSA-N 352.481 1.940 30 40 FDEB N#C[C@@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@@H]2c1cccc(Br)c1 55227745 BRBSBPTUEICBIJ-MRVWCRGKSA-N 359.183 1.638 30 40 FDEB Cc1ccccc1OCCN1C(=O)/C(=N\NC(N)=S)c2ccccc21 46084929 JOTDDRODCVHJDW-SILNSSARSA-N 354.435 1.958 30 40 FDEB CC1=C(NN=C2C(=O)N(C)C(=O)N(C)C2=O)C(=O)[C@@H](c2ccccc2)[C@@H]1C 1554504467 XVOMIFSACDTWRP-ZWNOBZJWSA-N 368.393 1.259 30 40 FDEB C=CCN1C[C@H](C(=O)N2CCC[C@H](c3n[nH]c4ncccc34)C2)CC1=O 12219374 SOHVSNIGNDUXIP-UONOGXRCSA-N 353.426 1.698 30 40 FDEB CCOC(=O)[C@H](NC(C)=O)/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 17146682 IPWYXJNBNACLSY-KHAFMBKQSA-N 367.318 1.359 30 40 FDEB CCc1nc(N2C[C@@H]3CN(c4nccnc4C#N)C[C@H]3C2)nc(O)c1F 1888860026 QTZYLGNJAOIWJC-QWRGUYRKSA-N 355.377 1.118 30 40 FDEB C#CCNC(=O)c1ccccc1NS(=O)(=O)c1cccc2nsnc12 40146662 BTKNNXBCVKUTDY-UHFFFAOYSA-N 372.431 1.855 30 40 FDEB C=N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O)c1ccccc1 3874215 FZECHKJQHUVANE-BLTAXRJOSA-N 361.423 1.060 30 40 FDEB world CN(C)c1oc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1C#N 12421135 LKYKZOFCWOWVFL-UHFFFAOYSA-N 362.411 1.300 30 40 FDEB Cn1c(Sc2ccccc2Br)c(C#N)c(=O)n(C)c1=O 48399115 CKVQPXPWHCAYEL-UHFFFAOYSA-N 352.213 1.869 30 40 FDEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccncc2)cc1 8743549 UGLGTOTUZQEZFK-INIZCTEOSA-N 354.362 1.661 30 40 FDEB Cc1cc(N2CCOCC2)nc(N2CCN(c3ccnc(C#N)c3)CC2)n1 2086884731 PYNLFNCPJRFZMQ-UHFFFAOYSA-N 365.441 1.215 30 40 FDEB Cc1ccc(S(=O)(=O)N(CCC#N)CCN2CCOCC2)cc1C 71794428 LDPBFZGILCOJFA-UHFFFAOYSA-N 351.472 1.540 30 40 FDEB C=CCNS(=O)(=O)c1cccc(C(=O)N[C@H]2CCC[C@H]2N(C)C)c1 72295883 ZDLNSUZBHKUYBE-JKSUJKDBSA-N 351.472 1.363 30 40 FDEB CC[C@H](NC(=O)Cn1c(=O)c(C#N)cn(CC)c1=O)c1ccc(Cl)cc1 71833742 OJDYJAMFWPQFLI-HNNXBMFYSA-N 374.828 1.822 30 40 FDEB CC[C@](C)(C#N)NS(=O)(=O)c1cc(C(=O)OC)ccc1C(=O)OC 95439304 BJZDMKASBDLDDQ-OAHLLOKOSA-N 354.384 1.230 30 40 FDEB C#CCCOc1ccc(/C=N/n2c(=O)c(C(C)(C)C)nn3cnnc23)cc1 75123820 LPYOIKHINJAWQZ-CIAFOILYSA-N 364.409 1.868 30 40 FDEB N#CC1(C(=O)N2CC[C@]3(C2)C(=O)NC[C@@H]3COc2cccnc2)CCCC1 1565542904 CFEVTKDARFXMJL-FOIQADDNSA-N 368.437 1.509 30 40 FDEB C[C@@H](NC(=O)c1ccccc1Cl)C(=O)NCCNc1ncccc1C#N 32933028 XYYMQBDASUYPOC-GFCCVEGCSA-N 371.828 1.953 30 40 FDEB COC(=O)c1cccc(C(=O)N2CCN(c3cc(C#N)ccn3)CC2)c1 45079572 HXBFJKQZCFPPTI-UHFFFAOYSA-N 350.378 1.702 30 40 FDEB C=CCN1C(=O)NC(=O)/C(=C(/CC)NCc2ccc3c(c2)OCO3)C1=O 6365256 GEMPHMUNWALJEZ-NTCAYCPXSA-N 357.366 1.433 30 40 FDEB CCn1cc(C#N)c(=O)n(CC(=O)N[C@H](C)c2cc3ccccc3o2)c1=O 14075669 ATXBKHCDINBQCA-GFCCVEGCSA-N 366.377 1.525 30 40 FDEB CN(C(=O)COc1ccccc1C#N)[C@H]1CCCC[C@@H]1S(C)(=O)=O 76497769 GMHXYZKLNRRHEP-HOCLYGCPSA-N 350.440 1.751 30 40 FDEB CC(=O)Nc1ccc(S(=O)(=O)N/N=C\c2cccc([N+](=O)[O-])c2)cc1 31623491 AGMKHRRKRQIKKJ-YBEGLDIGSA-N 362.367 1.866 30 40 FDEB Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc4c(c3)OCO4)[C@@]2(N)C#N)cc1 218165458 BXPYWLHBBXMGKN-KURKYZTESA-N 356.403 1.885 30 40 FDEB N#Cc1nccnc1O[C@@H]1CCCN(C(=O)c2cnc(O)c(Cl)c2)C1 225486211 ZJNJGFPFNYDHOD-LLVKDONJSA-N 359.773 1.786 30 40 FDEB C#CCCC1(CCC(=O)N[C@H]2CCCC[C@H]2n2cc(C(=O)O)nn2)N=N1 1616031234 KBOLHXUZNTUFBL-GXTWGEPZSA-N 358.402 1.932 30 40 FDEB O=[N+]([O-])C1=C(NN=C(c2ccccc2)c2ccccc2)CS(=O)(=O)C1 5601037 FIDAAQJBDYZIRS-UHFFFAOYSA-N 357.391 1.945 30 40 FDEB Cc1ccc(OC[C@@H]2CCN(S(=O)(=O)c3ccc(C#N)cc3)C2)nn1 1888882002 KLDLXUBBZUFWPI-OAHLLOKOSA-N 358.423 1.746 30 40 FDEB C=CCNC(=O)N1C[C@@H]2CN(c3cc(-n4nc(C)cc4C)ncn3)C[C@@H]2C1 2086894044 VDCNLZCONBBHIK-IYBDPMFKSA-N 367.457 1.543 30 40 FDEB N#Cc1cccnc1N1CCC(Cn2nc(-n3cccn3)ccc2=O)CC1 585502121 PAEUKIVUAYLAGF-UHFFFAOYSA-N 361.409 1.612 30 40 FDEB O=C(COC(=O)C1CC1)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1 6058657 JQQJVGXDCHIQHG-UHFFFAOYSA-N 365.411 1.049 30 40 FDEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F)C1CC1 5269325 JVQJDLXUTOWJFS-RGHHBTPQSA-N 354.428 1.837 30 40 FDEB COC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N/C=C/C(=O)C(F)(F)F 4864124 XVMFFCUEHWPHFA-UULPFXLMSA-N 372.343 1.510 30 40 FDEB CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(OC)c1 13115489 CMBDGYNIZMELAK-UBQVSUSGSA-N 354.453 1.707 30 40 FDEB C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]2(C)[C@@H]1C/C=C1\C(=O)OC[C@@H]1O 107621892 BOJKULTULYSRAS-MTDCVHSQSA-N 350.455 1.963 30 40 FDEB biogenic,in-vitro C[C@H](C(=O)N(C)C1(C#N)CCCCC1)N1CCN(c2ncccn2)CC1 57386103 ZCADXGMMWWCQCY-MRXNPFEDSA-N 356.474 1.672 30 40 FDEB N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 6659249 PCIKGKFQFOBTCD-PQKGRCELSA-N 367.427 1.336 30 40 FDEB COc1cc(/C=C2\NS(=O)(=O)c3ccccc3C2=O)cc(OC)c1O 9420976 YBZANXVWLNDFFN-GHXNOFRVSA-N 361.375 1.925 30 40 FDEB N#C[C@H]1CN(C(=O)NCCCn2ccnc2)CCN1Cc1ccccc1 78813174 PMCVBTZJRNSXHQ-SFHVURJKSA-N 352.442 1.693 30 40 FDEB COc1ccc(NC(=O)COc2ccc(/C=N/NC(N)=S)cc2)cc1 408754420 QRNFTBNBZCWYGS-VXLYETTFSA-N 358.423 1.880 30 40 FDEB C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)[C@@H](O)CO 6417096 AWWCEQOCFFQUKS-BNGGPYSISA-N 364.482 1.573 30 40 FDEB in-vitro Cc1cc(N2CCOCC2)nc(N2CCN(c3cnccc3C#N)CC2)n1 1889111421 YVHIPTYZAVGXCB-UHFFFAOYSA-N 365.441 1.215 30 40 FDEB CC(C)[C@](C)(C#N)NC(=O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 40161843 PJXQMRMYOJMBSN-SFHVURJKSA-N 359.430 1.771 30 40 FDEB COc1cc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CC(OC)OC)ccc1O 813466 AQDMYARUJZMCBT-OAHLLOKOSA-N 351.355 1.304 30 40 FDEB COC1(OC)N=C(N)[C@]2(C#N)[C@H](c3cc([N+](=O)[O-])ccc3Cl)[C@]12C#N 103014415 KIBRMZOKICFEAU-UBHSHLNASA-N 361.745 1.683 30 40 FDEB C#CCCN1CCN(C(=O)Cn2c(S)nnc2-c2ccc(C)cc2)CC1 58195864 ONSFAYCPCYCBRV-UHFFFAOYSA-N 369.494 1.710 30 40 FDEB N#Cc1ccsc1NC(=O)COC(=O)CN1C(=O)c2ccccc2C1=O 6354234 UIZLEBRYUQUMKS-UHFFFAOYSA-N 369.358 1.398 30 40 FDEB N#Cc1cc2cc3c(cc2nc1NCCNC(=O)CCC(=O)O)OCO3 35311317 DKAYZCYQVUXNPX-UHFFFAOYSA-N 356.338 1.228 30 40 FDEB CCCOc1c(Br)cc(/C=N\n2nnnc2N)cc1OC 35189331 BBXNALHLPJHQHC-CHHVJCJISA-N 355.196 1.697 30 40 FDEB COC[C@@]1(C(N)=O)CCCN1Cc1ccc(Br)cc1C#N 591646728 NIPBCMDYFUYHHT-OAHLLOKOSA-N 352.232 1.787 30 40 FDEB C=CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(C)ccc2OC)C1 6426402 YTYJYPGFOCCJRW-AWEZNQCLSA-N 352.456 1.707 30 40 FDEB CC(/C=C\c1ccc([N+](=O)[O-])o1)=N/N1C[C@H](CN2CCOCC2)OC1=O 104331401 CMVOURRLBQVUFZ-XBPRTDSASA-N 364.358 1.730 30 40 FDEB N#Cc1ccc(NCc2ccccc2CS(=O)(=O)N2CCOCC2)nc1 24193298 IYHIQFKGCLEBPS-UHFFFAOYSA-N 372.450 1.727 30 40 FDEB CNC(=O)c1nn(CN(C)Cc2cccc(C#N)c2)c(=O)c2ccccc12 25478346 XEJPYTGUIDSKGS-UHFFFAOYSA-N 361.405 1.717 30 40 FDEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1)C1CC1 5269114 VCUDEALMQYNRQN-OVJMFRMASA-N 354.428 1.837 30 40 FDEB CCn1cnc2c(N3C[C@@H]4CN(c5nccnc5C#N)C[C@H]4C3)ncnc21 1888900809 JGUGWCSTDHQWPN-STQMWFEESA-N 361.413 1.080 30 40 FDEB N#C[C@@H]1C(=O)NC(=O)[C@H]([n+]2ccccc2)[C@@H]1c1ccc(Br)cc1 4558333 XCQJGGWWMMKHTF-RRFJBIMHSA-O 371.214 1.858 30 40 FDEB C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)N3CCCC3)cc2)C1 4454434 FGVWDZMIDSVVBB-OAHLLOKOSA-N 371.437 1.343 30 40 FDEB N#Cc1cccc(COC(=O)CNC(=O)c2c[nH]c3ccccc3c2=O)c1 32928494 UVUXOCSDKFIZKV-UHFFFAOYSA-N 361.357 1.873 30 40 FDEB CN(C)c1cc(C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)ccn1 47091514 WVLBNJBVTXZKEP-UHFFFAOYSA-N 366.425 1.847 30 40 FDEB O=C1N=C(O)/C(=N/Nc2ccc(Br)cc2C(=O)O)C(=O)N1 2222353 YJXNWFNVXFGCLI-UHFFFAOYSA-N 355.104 1.122 30 40 FDEB C=CCNC(=O)N1CC[C@H](COc2ccc3nnc(C(F)(F)F)n3n2)C1 1888866853 IPVKFNYZDHUPCK-JTQLQIEISA-N 370.335 1.739 30 40 FDEB COc1nn(C)cc1C(=O)N1CCC[C@@H](COc2cc(C#N)ccn2)C1 1776008042 UPSXAMOQPQSHLB-CQSZACIVSA-N 355.398 1.627 30 40 FDEB COC(=O)c1ccc(CN2C(=O)/C(=N\NC(N)=S)c3ccccc32)o1 13638912 FTGOPIYFAUAWPV-AQTBWJFISA-N 358.379 1.150 30 40 FDEB C=CCn1c2c(c(=O)[nH]c1=O)[C@H](c1cccc(C)c1)C1=C(COC1=O)N2 4496007 SINZPBKUPVOIMR-CYBMUJFWSA-N 351.362 1.399 30 40 FDEB COc1cc(/C=N/NC2=NS(=O)(=O)c3ccccc32)ccc1OC(C)=O 4681479 WJLPFRQEOWUTSD-VCHYOVAHSA-N 373.390 1.693 30 40 FDEB CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@H]1[C@H](O)[C@H](OC(C)=O)[C@]2(C)[C@]12CO2 36532611 AUGQEEXBDZWUJY-AVBQZKFLSA-N 366.410 1.125 30 40 FDEB in-vitro CC(=O)N1CCc2sc(C(=O)Cn3ccc(C)c(C#N)c3=O)cc2C1 163863139 SWCFARYZTRDHFC-UHFFFAOYSA-N 355.419 1.877 30 40 FDEB CCc1nnc2ccc(N3C[C@@H]4CN(c5ccc(C#N)nc5)C[C@@H]4C3)nn12 1888900976 RQBUSVVNUAIDKF-OKILXGFUSA-N 360.425 1.526 30 40 FDEB CCOC1(OCC)N=C(N)[C@@]2(C#N)[C@H](c3ccc(NC(C)=O)cc3)[C@]12C#N 100157807 JPTLDLHITTZRAB-JQHSSLGASA-N 367.409 1.860 30 40 FDEB COc1ccc(S(=O)(=O)/N=C(/N)NCCc2ccccc2OC)cc1 13544065 ZCEPROMFKOZKPK-UHFFFAOYSA-N 363.439 1.540 30 40 FDEB CCN1/C(=N\C(=O)Cc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@H]21 101314959 PJFRWADBQDKWMJ-BLCHQYFCSA-N 372.899 1.999 30 40 FDEB N#Cc1cc(C#N)c(SCC(=O)NCc2ccc(C(=O)O)cc2)nc1N 9026921 GWYALHREZNHALX-UHFFFAOYSA-N 367.390 1.514 30 40 FDEB Cc1ccc(S(=O)(=O)O[C@H]2CO[C@H]3[C@@H]2O[C@H]2OC(C)(C)O[C@@H]23)cc1 5541974 DQNGKHMEUWAYEM-ZQNQSHIBSA-N 356.396 1.344 30 40 FDEB N#Cc1cccc(S(=O)(=O)NCc2ccc(CN3CCOCC3)cc2)c1 12993019 BLLBHCGYZFXOCW-UHFFFAOYSA-N 371.462 1.869 30 40 FDEB CCc1ccc(CN(C)C(=O)Cn2cc(C(=O)OC)cc(C#N)c2=O)cc1 40050578 IWNRWCPSLKIGSE-UHFFFAOYSA-N 367.405 1.728 30 40 FDEB C=N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12)c1ccccc1 3874216 FZECHKJQHUVANE-MCYUEQNJSA-N 361.423 1.060 30 40 FDEB world CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@H]1c1cccnc1 102491956 RYKXQVPNCLQBJN-GROYHEBESA-N 366.421 1.850 30 40 FDEB CC(=O)O[C@H]1C=CC[C@@H]2C(=O)C3=C(C(=O)c4ccccc4C3=O)C(=O)[C@H]12 104153720 ZWBPPZICKXFYCI-IHRRRGAJSA-N 350.326 1.638 30 40 FDEB C[C@]12C[C@@H](O)[C@H]3[C@@H](C=CC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO 118926898 WFFSJFFZKKRVOE-MKIDGPAKSA-N 358.434 1.334 30 40 FDEB COc1cccc(C(=O)NCC(=O)OCC(=O)N[C@](C)(C#N)C(C)C)c1 6104939 QMOJOHHEQMNASV-GOSISDBHSA-N 361.398 1.023 30 40 FDEB COCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(C)CC1 4888890 BKNZVMSOKYDBCU-CQSZACIVSA-N 369.425 1.178 30 40 FDEB COC[C@H](C#N)NC(=O)c1sccc1S(=O)(=O)N1CCCCC1 95987096 MPPHIDBPMSKDJI-NSHDSACASA-N 357.457 1.191 30 40 FDEB Cc1nc2c(C#C[Si](C)(C)C)cccc2c(=O)n1[C@H]1CCC(=O)NC1=O 2362801539 PAPWVIKODNZRTL-HNNXBMFYSA-N 367.481 1.912 30 40 FDEB Cc1nnc(/N=C(\O)CNC(=O)N2CCN(c3ccccn3)CC2)s1 49548889 BKIHWWNTSWRNNA-UHFFFAOYSA-N 361.431 1.361 30 40 FDEB C[C@]1(O)CCOC[C@@H]1[C@@H]1CCCN1S(=O)(=O)c1ccccc1C#N 583616319 SHNSWIKTCQYEKG-VYDXJSESSA-N 350.440 1.499 30 40 FDEB COC(CNC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@@H]3C[C@H]12)OC 4085635 QYBZORASFQWCSU-SMTUBYSVSA-N 353.459 1.722 30 40 FDEB CCn1cc(C#N)c(=O)n(CC(=O)N[C@@H]2CCCc3ccccc32)c1=O 10850895 RVNURMCOWDEWKI-MRXNPFEDSA-N 352.394 1.095 30 40 FDEB COC(=O)[C@H](CC(C)C)NC(=O)COCC(=O)Nc1ccc(C#N)cc1 6049576 RTICLYZSCVGEGT-HNNXBMFYSA-N 361.398 1.217 30 40 FDEB Cn1c(Nc2ccc3c(c2)nc2n3CCCCC2)c(C#N)c(=O)n(C)c1=O 14260090 KRCQKNRYPSLSNH-UHFFFAOYSA-N 364.409 1.775 30 40 FDEB C#CCNC(=O)CNC(=O)Nc1cccc(C[S@](=O)c2ccccc2)c1 72286362 HJAJUAVKNBHRLG-AREMUKBSSA-N 369.446 1.865 30 40 FDEB Cc1cnc(CC/N=C(/O)[C@@H]2CC=CC[C@H]2C(=O)N2CCOCC2)nc1 329988404 HBWNAIJLIKHBAS-HZPDHXFCSA-N 358.442 1.725 30 40 FDEB CCN(CC)c1ccc([C@H]2[C@H]([n+]3ccccc3)C(=O)NC(=O)[C@H]2C#N)cc1 245380218 UJIQBQSDUPGAQL-OTWHNJEPSA-O 363.441 1.941 30 40 FDEB CCc1nn(CC(=O)N2CCc3ccccc3C2)c(=O)c(C#N)c1CC 264324057 AFXQCHNULKMRRR-UHFFFAOYSA-N 350.422 1.825 30 40 FDEB N#CCSc1ccc2nnc(CCNS(=O)(=O)c3ccccc3)n2n1 6859371 VLJFQKQYMBIIDI-UHFFFAOYSA-N 374.451 1.261 30 40 FDEB C=CCN(CC=C)C(=O)CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O 6513606 QKONECVOTRLWMI-LJQANCHMSA-N 355.394 1.417 30 40 FDEB CC(/C=C/c1ccc([N+](=O)[O-])o1)=N\N1C[C@H](CN2CCOCC2)OC1=O 16969578 CMVOURRLBQVUFZ-YQNWWFBLSA-N 364.358 1.730 30 40 FDEB COc1cc(/C=N/NC2=c3cc(Br)ccc3=NC2=O)ccc1O 6170088 QZTFUCVKAFQMLQ-QGMBQPNBSA-N 374.194 1.055 30 40 FDEB N#Cc1cc2c(nc1N1CCN(c3ccc(-n4cccn4)nn3)CC1)CCC2 1889151273 GJHNTMWLRMVVDE-UHFFFAOYSA-N 372.436 1.744 30 40 FDEB CS(=O)(=O)c1ccc(/C(O)=N/S(=O)(=O)Cc2ccccc2)cc1 48595189 CKJCOKBIKPZGBH-UHFFFAOYSA-N 353.421 1.925 30 40 FDEB C=C(C)COc1ccc2c(C)c(CC(=O)Nn3cnnc3)c(=O)oc2c1 9134996 WNGRSJYGNRYIQB-UHFFFAOYSA-N 354.366 1.961 30 40 FDEB C=CCN1C(=O)NC(=O)/C(=C/NN2CCCC[C@H]2c2cccnc2)C1=O 5631211 BLCWKTNERRHLLE-ZSMUJPCHSA-N 355.398 1.262 30 40 FDEB biogenic Cc1cc(O[C@H]2CCN(S(=O)(=O)c3ccccc3C#N)C2)cc(=O)n1C 217775582 UMYDXFPGLLTKEK-HNNXBMFYSA-N 373.434 1.407 30 40 FDEB CCOc1ccccc1C(=O)Nc1nnc(SCC(=O)NO)s1 75172962 HACQSZOKBSMGGD-UHFFFAOYSA-N 354.413 1.787 30 40 FDEB COc1cccc(N2Cc3nc(=O)n(Cc4ccccc4C#N)n3C2=O)c1 61718717 OJSAIMPYQGQJHN-UHFFFAOYSA-N 361.361 1.962 30 40 FDEB Cn1cc(C#N)c(=O)n(C[C@@H](O)c2ccc(OC(F)(F)F)cc2)c1=O 58282691 FNECAXQXVLDQDT-GFCCVEGCSA-N 355.272 1.051 30 40 FDEB COC(CNC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)[C@@]34O[C@H]4[C@H]12)OC 4028636 NMLGIVQHCMERBC-OAWUSRINSA-N 353.459 1.720 30 40 FDEB biogenic COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)cc1[N+](=O)[O-] 222368998 HGPVHPLBJKBCKV-FMYXASKTSA-N 367.361 1.990 30 40 FDEB C=CCNC(=O)NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccccc2CC)C1 5037442 JPCFCHUTBYZKFI-AWEZNQCLSA-N 373.409 1.157 30 40 FDEB COc1cccc(N2/C(=N/C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 100938001 LWDVYBFAQXLSQR-XJFZTKQQSA-N 368.480 1.953 30 40 FDEB COc1ccc(OC)c(/C=N/N2C(=N)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 12198243 AGBSZHZCXGCLJD-RBQQYPSTSA-N 355.441 1.187 30 40 FDEB C=CCN(Cc1cc(=O)n2ccccc2n1)Cc1cc(=O)n2ccccc2n1 54454971 WYFQCCITTQSPPC-UHFFFAOYSA-N 373.416 1.891 30 40 FDEB C=CCN1C(=O)/C(=C/c2cc3c(cc2Cl)OCO3)C(=O)NC1=S 1202160 NEIJIMKNZLZMCF-RUDMXATFSA-N 350.783 1.881 30 40 FDEB COc1cc2c(cc1OC)CN(C(=O)Cn1c(C)nc(C#N)c1C#N)CC2 97165539 LNODCVHDWMCVHP-UHFFFAOYSA-N 365.393 1.537 30 40 FDEB CNC(=O)C[C@]1(O)CCCN(c2ccc(C#N)cc2Br)C1 591619414 AMXXVELOQHMTIC-OAHLLOKOSA-N 352.232 1.788 30 40 FDEB CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1OC 6240539 OQJKYGPGWVXISY-VKIUHSEFSA-N 354.453 1.707 30 40 FDEB CS(=O)(=O)N[C@H]1CCOC2(CCN(C(=O)C3(C#N)CCCC3)CC2)C1 1565543981 SBHVRBHBERRVEX-AWEZNQCLSA-N 369.487 1.160 30 40 FDEB CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 5321529 LUQREBQLVFNELA-OJVXUPTESA-N 356.444 1.833 30 40 FDEB C=CCNC(=O)C(=O)Nc1ccc(N2CCN(C)CC2)cc1C(F)(F)F 40121855 SBSZPPSAPHJVQP-UHFFFAOYSA-N 370.375 1.698 30 40 FDEB C[C@H](O)[C@H](O)[C@H](O)[C@H](O)C(/C=N/Nc1ccccc1)=N\Nc1ccccc1 104036043 IWLOGTFDFUNACZ-PJMPFYAKSA-N 372.425 1.016 30 40 FDEB N/C(COc1ccccc1)=N\OC(=O)[C@@H]1CCCN1C(=O)c1ccco1 8986282 UZQQCIMQCRBYMU-AWEZNQCLSA-N 357.366 1.779 30 40 FDEB Cc1cccc(S(=O)(=O)N[C@@H]2CCc3nnc(C(C)C)n3C2)c1C#N 96000645 REMMUNGZSPRDDA-CYBMUJFWSA-N 359.455 1.875 30 40 FDEB O=S1(=O)CC[C@@H](SC/C(O)=N/S(=O)(=O)Cc2ccccc2)C1 48596131 GEWSUMQYMAMKMF-GFCCVEGCSA-N 363.482 1.393 30 40 FDEB C=C(C)C(=O)O[C@@H]1CC2=C[C@H](C[C@@]3(C)O[C@H]3[C@H]3OC(=O)C(=C)[C@@H]31)OC2=O 5492516 WIQOUTANBFOBPB-FCXWGGAESA-N 360.362 1.375 30 40 FDEB NS(=O)(=O)c1ccc(N/C(S)=N/[C@@H](C(=O)O)c2ccccc2)cc1 5741156 LDKNESVHONOUJK-CYBMUJFWSA-N 365.436 1.858 30 40 FDEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1)C1CC1 15894562 VTCBNRFWVUIHHP-QDASYUEBSA-N 364.492 1.736 30 40 FDEB CCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(C)CC1 2306436 PRZCTNNRDYAYEH-OAHLLOKOSA-N 366.469 1.905 30 40 FDEB C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1cccc(OC)c1 13471068 GUAPHWYKGRDGRA-AWEZNQCLSA-N 369.377 1.632 30 40 FDEB C=CCn1c(=O)c2c(nc3n2CCN3c2ccc(CC)cc2)n(C)c1=O 4386357 CSPQBPNFSZILIP-UHFFFAOYSA-N 351.410 1.797 30 40 FDEB C=C(C)Cn1c(=O)c2c(nc(-n3nc(C)cc3C)n2C/C=C/C)n(C)c1=O 12516460 JYWMKVXZFDMYDJ-BQYQJAHWSA-N 368.441 1.851 30 40 FDEB CN1C(=O)[C@H]2[C@H]3C[C@@H]([C@H]2C1=O)[C@@H]1C(c2ccc(OCC#N)cc2)=NO[C@H]31 5267397 HNRNMBONVNZSMB-MCDJNTACSA-N 351.362 1.189 30 40 FDEB N=C(N/N=C/c1ccccc1[N+](=O)[O-])N/N=C/c1ccccc1[N+](=O)[O-] 67351099 FEQIULLMEOHXHB-BEQMOXJMSA-N 355.314 1.985 30 40 FDEB COc1ccc(N2C[C@@H](C(=O)N(C)C3(C#N)CCC3)CC2=O)cc1OC 67683306 WCGZARZOOQRALW-ZDUSSCGKSA-N 357.410 1.961 30 40 FDEB C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)[C@H](O)CO 118929749 XBIDABJJGYNJTK-MNWLJHKSSA-N 362.466 1.782 30 40 FDEB CCNC(=S)N/N=C\c1ccc(OCC(=O)OC(C)C)c(OC)c1 408601838 LNPYYXCCTPFBTM-NVMNQCDNSA-N 353.444 1.844 30 40 FDEB CN(CCN(C)/N=C/c1ccc(O)cc1O)/N=C\c1ccc(O)cc1O 39944665 ZVUYALHOIKNROG-UHWBUFEVSA-N 358.398 1.741 30 40 FDEB CCn1cnc2c(N3C[C@@H]4CN(c5cccc(C#N)n5)C[C@H]4C3)ncnc21 1888897783 QRGPGUXYPZXHKG-KBPBESRZSA-N 360.425 1.685 30 40 FDEB O=C1/C(=C/c2ccco2)Oc2c1ccc(O)c2CN1CCN(CCO)CC1 19371117 LVTDZORIXAVARG-PDGQHHTCSA-N 370.405 1.711 30 40 FDEB CN1CCN(C(=O)CSc2nc(-c3ccncc3)ccc2C#N)CC1 20813234 DBBOMVVEULTKAO-UHFFFAOYSA-N 353.451 1.881 30 40 FDEB O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1O)C31CC1 100483248 AQLAKXNZQADAAK-LHTWWQHYSA-N 353.334 1.832 30 40 FDEB Cc1nn(CC(=O)NC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)c(=O)c(C#N)c1C 24764329 WYZPPLYEOFUCED-UEKVPHQBSA-N 359.430 1.382 30 40 FDEB C=CCNC(=O)NC1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 6262010 OTFNRKWLWWMZLI-UHFFFAOYSA-N 357.863 1.978 30 40 FDEB CSc1nc(-c2ccccc2)c(C#N)c(N2CCN(CCO)CC2)n1 19820804 AKUCHEFVXMSNDB-UHFFFAOYSA-N 355.467 1.851 30 40 FDEB N#Cc1ccc(NC(=O)NCCN2CCN(c3ncccn3)CC2)cc1 47333773 PCFAUEBNMWTVSH-UHFFFAOYSA-N 351.414 1.292 30 40 FDEB CCCCCCCCn1c(SCC(N)=O)nc2c1c(=O)[nH]c(=O)n2C 97996157 UPLOCPGDSRXFTB-UHFFFAOYSA-N 367.475 1.361 30 40 FDEB C=CCN1C(=O)/C(=C/c2cc3c(cc2OCC)OCO3)C(=O)NC1=S 408963511 ZUHBHTQHQAPUML-IZZDOVSWSA-N 360.391 1.627 30 40 FDEB N#Cc1nnc2ccccc2c1N1CC(S(=O)(=O)NC2CCCC2)C1 96005034 PEQLUOQVWWAYQN-UHFFFAOYSA-N 357.439 1.552 30 40 FDEB C=CCN(CC=C)CC(=O)Nc1cc(C)nn1[C@H]1CCS(=O)(=O)C1 45914527 QZTOLRPCTRNOAL-AWEZNQCLSA-N 352.460 1.164 30 40 FDEB N#Cc1ccc(COCC2CCN(CC(=O)N3CCOCC3)CC2)cc1 75156594 SEVCQJRJQMRJQK-UHFFFAOYSA-N 357.454 1.646 30 40 FDEB COc1ccc(S(=O)(=O)N/N=C\c2cc([N+](=O)[O-])ccc2O)cc1 5496250 DFOYMPGCMOGNON-DHDCSXOGSA-N 351.340 1.621 30 40 FDEB O[C@H]1C=C[C@@H](O)[C@@]23O[C@@]12C1(C=C[C@H]3O)Oc2cccc3cccc(c23)O1 253476473 SNMGCHVOXFNCCF-BUSATUKNSA-N 352.342 1.037 30 40 FDEB biogenic,in-vitro CCOc1ccc(/C=N/Nc2nc3c(c(=O)n(CC)c(=O)n3C)n2C)cc1 36693390 PSAJJBFEEFVUNV-YBFXNURJSA-N 370.413 1.298 30 40 FDEB COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CC(OC)OC)cc1OC 813463 YUORQLRKGOAZJN-INIZCTEOSA-N 365.382 1.607 30 40 FDEB O=C1C(=O)N(CCOCCO)[C@@H](c2ccccc2)/C1=C(\O)c1ccco1 102890166 XVGISHXYPGJRDF-UYTDBDHRSA-N 357.362 1.710 30 40 FDEB C=CCN1C(=O)[C@]2(N[C@H](CC(C)C)[C@H]3C(=O)N(C)C(=O)[C@@H]32)c2ccccc21 103010094 QIDWEBHGJLGEGZ-OILHZVAOSA-N 367.449 1.663 30 40 FDEB O=C1C[C@@H](C(=O)O)SC(N/N=C/c2ccc(Br)cc2)=N1 976575 CLMGQCPLDWVTLV-RGEMTFFCSA-N 356.201 1.845 30 40 FDEB C=CCN(C(=O)c1[nH]c(C)c(C(=O)OC)c1C)[C@H]1CCS(=O)(=O)C1 58214832 PHRFRHWKNQQPJD-LBPRGKRZSA-N 354.428 1.233 30 40 FDEB C=C(C)Cn1c(=O)n(CCO)c(=O)c2c3c(sc21)COC(C)(C)C3 6757473 SADQIHWPGYVOJQ-UHFFFAOYSA-N 350.440 1.644 30 40 FDEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2cccnc2)cc1 8743826 YYBQWDSDJBFIEH-MRXNPFEDSA-N 354.362 1.661 30 40 FDEB C#CCOc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409360944 QUPSHMOGHOUMPR-UHFFFAOYSA-N 364.317 1.905 30 40 FDEB Cc1snnc1C(=O)N1C[C@@H]2COC[C@]2(COc2ccc(C#N)cn2)C1 585109106 VHTYSAOBLXDCOA-DYVFJYSZSA-N 371.422 1.281 30 40 FDEB Cc1cccc(F)c1C(=O)N1CCC2(CC1)C(=O)N(CC#N)CCN2C 1565552279 YDBKPCWEZGHUKU-UHFFFAOYSA-N 358.417 1.407 30 40 FDEB N#Cc1c(NC(=O)COC(=O)[C@H]2CCC(=O)NC2)sc2c1CCCC2 51568512 GDTXOBHVBMKVDJ-JTQLQIEISA-N 361.423 1.506 30 40 FDEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 101314291 CZDQARVTKZZWIP-YXEAAEFPSA-N 372.443 1.069 30 40 FDEB C=C1CC[C@@H]2[C@@](C)(CC[C@H](O)[C@@]2(C)CO)[C@H]1C/C=C1\C(=O)OC[C@H]1O 3947465 BOJKULTULYSRAS-FVYKJHDHSA-N 350.455 1.963 30 40 FDEB Cc1ccc(C(=O)NC2CC2)cc1/N=C1/N[C@@H]2CS(=O)(=O)C[C@@H]2S1 33314999 UCDVBXVHPCBRHM-KGLIPLIRSA-N 365.480 1.377 30 40 FDEB C=CCOc1ccc(CN(C)CN2C(=O)NC3(CCN(C)CC3)C2=O)cc1 12924639 WNARQKOBUWBQKA-UHFFFAOYSA-N 372.469 1.657 30 40 FDEB C[C@H](Oc1ccccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)C(=O)O 409403114 GYDRZFCFPSLGLC-PVIIJVKYSA-N 354.362 1.680 30 40 FDEB CCCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1 74394903 VIGPCPZKFLWYGI-AWEZNQCLSA-N 356.469 1.536 30 40 FDEB CC1=C[C@@H]2[C@H](CC[C@@]3(CO3)[C@@H](O)[C@H]3[C@@H](O)[C@@H](C)C[C@]3(O)C1=O)C2(C)C 936069344 VEFQDSXSELSHMX-VXCHZHJLSA-N 350.455 1.446 30 40 FDEB biogenic,in-vitro N#Cc1cnc(N2CCO[C@@H](C(=O)N3CCSCC3)C2)c(Cl)c1 1888834320 CNCARPFKMRGRAY-CYBMUJFWSA-N 352.847 1.387 30 40 FDEB C=CCN1/C(=N\C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 101225041 HTTYIMQAUVHCCW-BKJYESAMSA-N 366.464 1.348 30 40 FDEB Cn1c(N(Cc2ccco2)Cc2cccs2)c(C#N)c(=O)n(C)c1=O 12767046 UPCZIMYZIWEMIM-UHFFFAOYSA-N 356.407 1.817 30 40 FDEB COc1ccc(C(=O)NC[C@@H](C)C#N)cc1S(=O)(=O)N1CCCC1 72277557 GDQHSQYZZAYXDB-LBPRGKRZSA-N 351.428 1.369 30 40 FDEB CS(=O)(=O)c1ccccc1S(=O)(=O)Nc1ccc(F)cc1C#N 95995701 XPDZQYDTZQZXDJ-UHFFFAOYSA-N 354.384 1.902 30 40 FDEB CC1=CC(=O)/C(=C\Nc2cccc(N3CCCCS3(=O)=O)c2)C(=O)O1 1547200975 QGIJZADPRXNKBN-RVDMUPIBSA-N 362.407 1.942 30 40 FDEB NC(=O)COc1c(Br)cc(/C=N/O)cc1Br 409224645 MYDBMVUCAXBAED-QLKAYGNNSA-N 351.982 1.884 30 40 FDEB CC(C)n1nc(CNC(=O)CC#N)c2c1CN(C(=O)C1(F)CCC1)CC2 1565550612 FPIIBZVOONHNQX-UHFFFAOYSA-N 361.421 1.771 30 40 FDEB CN1CCN(C(=O)/C(=N/Nc2ccc(Cl)cc2Cl)C(N)=S)CC1 101392281 WIOVTKREGSTYJD-XDHOZWIPSA-N 374.297 1.821 30 40 FDEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C)c1 101312499 VVQYBJXHNCTPID-MMEFHMBZSA-N 354.453 1.243 30 40 FDEB C[C@](C#N)(NC(=O)CN1CCN(CC(=O)Nc2ccccc2)CC1)C1CC1 24247691 RQOHERIDRXIJDL-HXUWFJFHSA-N 369.469 1.051 30 40 FDEB C/N=C1\S[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])C(=O)N1C 6602389 XOHAPWKVCNMYKY-ICFTUWFRSA-N 352.372 1.492 30 40 FDEB Cc1ccc([C@H]2C[C@H](C)N(C(=O)CCn3cc(C#N)c(O)nc3=O)C2)cc1 602139331 FYTAESGYDOKIDL-HOCLYGCPSA-N 366.421 1.924 30 40 FDEB CCN1CCN(CC#CCOC2CCN(c3nc(C)ns3)CC2)CC1 1889085273 YARXHIIBEREPIT-UHFFFAOYSA-N 363.531 1.473 30 40 FDEB C#CCN1CCC(C(=O)NCc2ccccc2CN2CCCC2=O)CC1 50029856 RULDAKSFKNKGBU-UHFFFAOYSA-N 353.466 1.770 30 40 FDEB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)OCC#N)c12 7783472 UJXYZSYUUZUTPQ-LBPRGKRZSA-N 374.422 1.657 30 40 FDEB CC(=O)N[C@H](CC(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)c1ccccc1 4219940 IAMGUMANKUJKKQ-APWZRJJASA-N 359.426 1.852 30 40 FDEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c([N+](=O)[O-])cc1OC 254620364 QGINOGHQZNHHKP-VUKUWZNJSA-N 371.349 1.753 30 40 FDEB COc1cccc(N2/C(=N/C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 5244051 NFMPKKMNCOIMIE-QPRSIOOTSA-N 366.464 1.707 30 40 FDEB C=CCn1c(N/N=C\c2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C 102419950 XVOMHJLNOOIJFH-GRSHGNNSSA-N 372.816 1.719 30 40 FDEB N#CC1(C(=O)N2C[C@@H]3COC[C@]3(COCC3CCOCC3)C2)CCCC1 1565556823 YNHAPWZVVHZKEV-YLJYHZDGSA-N 362.470 1.989 30 40 FDEB Cc1ccc(S(=O)(=O)N2CCC[C@@H](Oc3nccnc3C#N)C2)cc1 225489847 TXOCNIKKLXPOQH-CQSZACIVSA-N 358.423 1.889 30 40 FDEB NC(=O)c1ccc(NC(=O)[C@@H]2CCCN2/C=C/C(=O)C(F)(F)F)cc1 4119727 AULXLZRBQZVXEO-CRALRDPISA-N 355.316 1.834 30 40 FDEB Cc1ccc(S(=O)(=O)O[C@H]2[C@@H]3CO[C@@H](O3)[C@H]3OC(C)(C)O[C@H]23)cc1 4353265 MAXRUCKEFQFGBA-RMEBNNNOSA-N 356.396 1.344 30 40 FDEB C=C(C)[C@@H](NC(=O)N1CC[C@@H](NS(C)(=O)=O)C1)c1ccc(F)c(F)c1 185463918 BMZUBCCJQDWGTO-IUODEOHRSA-N 373.425 1.915 30 40 FDEB Cc1ccc(S(=O)(=O)/N=C/NS(=O)(=O)c2ccc(C)cc2)cc1 4371761 TUAVXVUJVRPJAA-UHFFFAOYSA-N 352.437 1.999 30 40 FDEB N#Cc1ccc(N2CCN(c3cc(C4CCOCC4)ncn3)CC2)cn1 1888843162 PVFHMTUTXWXCKC-UHFFFAOYSA-N 350.426 1.964 30 40 FDEB Cc1nc(C#N)c(N2CCN(C(=O)CSc3nccn3C3CC3)CC2)o1 31917617 XCFARLPOWUTWJJ-UHFFFAOYSA-N 372.454 1.827 30 40 FDEB N#Cc1ccccc1NC(=O)CCN1CCc2cc(S(N)(=O)=O)ccc21 54428923 ZUKLJZCJAVWSSZ-UHFFFAOYSA-N 370.434 1.597 30 40 FDEB COC(=O)c1cc(C#N)c(=O)n(C[C@@H](O)COc2c(C)cccc2C)c1 25247076 SPNDDFLGZKZJMJ-MRXNPFEDSA-N 356.378 1.563 30 40 FDEB Cc1nc(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c(C#N)c(C)c1C 5172478 NOHWOJSNZDCLGP-CYBMUJFWSA-N 367.496 1.616 30 40 FDEB CC(C)[C@H](NC(N)=O)C(=O)OCC(=O)Nc1cc(Cl)ccc1C#N 6778589 HHRGSKSNJRLLQU-ZDUSSCGKSA-N 352.778 1.386 30 40 FDEB COc1ccc2c(c1)[nH]c1c(=O)n(/N=C/c3cccc(O)c3O)c(=O)[nH]c12 9354446 DLHQYFLHDLWVIY-UFWORHAWSA-N 366.333 1.473 30 40 FDEB C=C(Cl)CN1C(=O)N[C@@]2(CCS(=O)(=O)c3ccc(F)cc32)C1=O 9478515 ORRKMDJQPLRCEQ-CQSZACIVSA-N 358.778 1.503 30 40 FDEB N#Cc1nccnc1O[C@H]1CCN(C(=O)Cc2ccc3c(c2)OCO3)C1 225801798 WXMYVHCBXUDMBM-ZDUSSCGKSA-N 352.350 1.299 30 40 FDEB Cc1nnc(N/N=C/c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)n1N 6268772 ILRJXCJYUUZLEI-VCHYOVAHSA-N 358.406 1.891 30 40 FDEB CNC(=O)c1cccc(NC(=O)Cc2c(C)nc3c(C#N)cnn3c2O)c1 40114885 LJWWNMSNXZYRQZ-UHFFFAOYSA-N 364.365 1.156 30 40 FDEB Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccnc1 102742543 ZXEQHZDPLZNAQQ-IBOXJLQUSA-N 369.425 1.405 30 40 FDEB O=S(=O)(c1ccc(F)cc1)N1CCC[C@H](/C(O)=N/c2ncn[nH]2)C1 23141800 YVOLLYMCIGDPEI-JTQLQIEISA-N 353.379 1.633 30 40 FDEB N#CCCNC(=O)CN1CCN(Cc2cccc(C(F)(F)F)c2)CC1 27360767 UNVVVNSQLIHQKV-UHFFFAOYSA-N 354.376 1.853 30 40 FDEB CCn1c(N/N=C/C=C/c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 2297576 FTGGMJJIBLIGCN-GGNBMFIYSA-N 352.398 1.565 30 40 FDEB Cc1ccccc1S(=O)(=O)/N=C(\O)CS[C@@H]1CCS(=O)(=O)C1 48425051 ODFVMLZHZAKQJP-LLVKDONJSA-N 363.482 1.561 30 40 FDEB CN(C)c1nc(N/N=C/c2ccccc2Cl)nc(N2CCOCC2)n1 4402273 FTEIAXHSHBUSCA-WOJGMQOQSA-N 361.837 1.874 30 40 FDEB CN(Cc1cccc(C#N)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 8981851 NCGFOHXAZAVWFZ-UHFFFAOYSA-N 361.405 1.675 30 40 FDEB C=CCN(CC(=O)OCC)C(=O)CCCN1C(=O)NC2(CCCC2)C1=O 95381766 OZGIVKLHOMQAFV-UHFFFAOYSA-N 365.430 1.209 30 40 FDEB N#Cc1cccc(S(=O)(=O)NCC2(N3CCOCC3)CCCCC2)c1 22135198 BZBYIWHMKIWWPM-UHFFFAOYSA-N 363.483 1.872 30 40 FDEB C=CCOc1c(Br)cc(/C=N/NS(C)(=O)=O)cc1OC 408862881 JBLCXBTXESGXOV-RIYZIHGNSA-N 363.233 1.906 30 40 FDEB C=CCN1CCCN(C(=O)c2nn(C)c(OC)c2Br)CC1 72252589 JVDSMXWQOXYVNW-UHFFFAOYSA-N 357.252 1.525 30 40 FDEB N#C[C@@]1(CO)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc2c(c1)OCO2 218153077 XCNFGRPRIJTOIM-BZSNNMDCSA-N 357.387 1.857 30 40 FDEB Oc1ccc(/C=N/N2CCN(/N=C/c3ccc(O)cc3O)CC2)c(O)c1 17020323 BRFSGOLVUFKOST-AYKLPDECSA-N 356.382 1.495 30 40 FDEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(C)cccc1C 101309992 IQHOIKXLRSJZMY-NOTNZGAASA-N 368.480 1.551 30 40 FDEB CCN1CCC[C@@H]1CN(CCN(C)C)S(=O)(=O)c1ccc(C#N)cc1 58280897 UGCUWPLGEMNELI-QGZVFWFLSA-N 364.515 1.595 30 40 FDEB C#CCNC(=O)c1cc(C2CC2)nc2c1c(C)nn2[C@H]1CCS(=O)(=O)C1 12794574 QOFRNABJHGOZST-ZDUSSCGKSA-N 372.450 1.340 30 40 FDEB CCOC(=O)CCc1c(C)nc(/N=C(\N)Nc2ccc(C)cc2)[nH]c1=O 20503070 WUZDCGUIWWDQLR-UHFFFAOYSA-N 357.414 1.941 30 40 FDEB CN(CC(=O)NCCc1ccccc1)S(=O)(=O)Cc1ccc(C#N)cc1 8881441 UHFYFUBYPAHHBV-UHFFFAOYSA-N 371.462 1.679 30 40 FDEB COc1ccc2nc(N=C3NCN(C[C@H]4CCCO4)CN3)nc(C)c2c1 19324598 BDNPTTURBQFPIJ-CQSZACIVSA-N 356.430 1.523 30 40 FDEB C=CCc1c(COC)nc(N2CCN(Cc3ccccc3)CC2)[nH]c1=O 22448667 GNYHGSNTPPBFQJ-UHFFFAOYSA-N 354.454 1.967 30 40 FDEB N#Cc1ccc(CN2CC[C@@H](NC(=O)N[C@@H]3CCCC[C@H]3O)C2=O)cc1 190281284 JHRJNSXIVGVHNQ-BRWVUGGUSA-N 356.426 1.262 30 40 FDEB Cn1nccc1C(=O)N1C[C@@H]2OC[C@H](CCOc3ccc(C#N)cn3)[C@@H]2C1 248003162 BECPZIDVCCQMHB-ZOBUZTSGSA-N 367.409 1.243 30 40 FDEB N/C(=N\OC(=O)CCCOc1ccc(Cl)cc1Cl)c1nonc1N 4535586 NRQHTIIXUYQVCB-UHFFFAOYSA-N 374.184 1.981 30 40 FDEB CN(c1ccc(C#N)cn1)C1CN(c2ccc3nnc(C4CCC4)n3n2)C1 585593817 LJSSIJCKCIAKQJ-UHFFFAOYSA-N 360.425 1.983 30 40 FDEB COC1=CC(=O)C(c2cc(OC(C)=O)c(OC)cc2OC(C)=O)=CC1=O 1580590 QZKBHXRUCRMFPM-UHFFFAOYSA-N 360.318 1.611 30 40 FDEB COC(=O)c1ccn(CSc2nncn2/N=C/c2ccccc2O)n1 2733211 CNIHCBALMDJBNI-CAOOACKPSA-N 358.383 1.599 30 40 FDEB N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1[C@H]1C[C@@H]2CC[C@@H]1C2 101309722 INKMQMNENJIZJV-AUUSPNPHSA-N 353.469 1.186 30 40 FDEB N#Cc1cc(C#N)c(SCc2ccc(C(N)=O)cc2[N+](=O)[O-])nc1N 12686395 GOSJQRSVUBUQLG-UHFFFAOYSA-N 354.351 1.707 30 40 FDEB COc1ccc(/C=N/OCC(=O)Nn2c(C)nc3ccccc3c2=O)cc1 1747767 NZOZVXPSWQGZTH-RGVLZGJSSA-N 366.377 1.834 30 40 FDEB C=CCNC(=O)[C@@H](C)N1CCN(C(=O)CCc2ccc(OC)cc2)CC1 58305526 YGUXKOPAKXPDEG-MRXNPFEDSA-N 359.470 1.463 30 40 FDEB CN(C(=O)CON=C1CCN(C(=O)[C@@H]2CCCO2)CC1)c1ccccc1 48341448 IEPDBGBNWVSBFG-KRWDZBQOSA-N 359.426 1.823 30 40 FDEB COc1ccc([C@H]2C3=C(CCCC3=O)Nc3[nH]c(N)nc(=O)c32)cc1OC 4385827 CAAXJKVCBLIEHY-AWEZNQCLSA-N 368.393 1.934 30 40 FDEB C[C@@H](OC[C@H]1CCCCO1)C(=O)NS(=O)(=O)c1ccc(C#N)cc1 69343250 HVNRSVKIFVKPNL-TZMCWYRMSA-N 352.412 1.337 30 40 FDEB C=CCNC(=O)CSc1nnc(-c2ccncc2)n1C[C@H]1CCCO1 4130591 LQQJNEPTZRVDRN-CQSZACIVSA-N 359.455 1.913 30 40 FDEB COc1ccc(C(=O)N2CCN(c3ccc(C#N)cn3)CC2)c(OC)c1 54838233 CRKDYWRRAMXDLL-UHFFFAOYSA-N 352.394 1.933 30 40 FDEB N#Cc1cccnc1NCc1cccc(C(=O)N[C@@H]2CCCCNC2=O)c1 95468188 RTTLCJHDRYYVJK-QGZVFWFLSA-N 363.421 1.964 30 40 FDEB C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@@]1(C)C(=O)C=C[C@@H]1[C@@H](C)[C@H]2O 33737863 UQFKZAAOUCMTRM-CDKIQRMWSA-N 360.406 1.734 30 40 FDEB Cc1ccc(O[C@@H]2CCCN(S(=O)(=O)c3ccc(C#N)cc3)C2)nn1 225467130 GDCAMGNMZWFZNL-OAHLLOKOSA-N 358.423 1.889 30 40 FDEB C[C@@H]1Oc2ccccc2O[C@H]1C(=O)N1CC[C@H](Oc2nccnc2C#N)C1 230160546 XMAGREGPYQLIER-GDZNZVCISA-N 366.377 1.556 30 40 FDEB C#CCNC(=O)CN1CCN(C(=O)c2ccccc2C(F)(F)F)CC1 26607295 PENFZGHFYSRFNJ-UHFFFAOYSA-N 353.344 1.213 30 40 FDEB CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)NC3=C2C(=O)CCC3)cc1 100418509 CQXKULRYMUQROP-CYBMUJFWSA-N 356.378 1.945 30 40 FDEB COc1ccc(OC)c(S(=O)(=O)N/N=C\c2ccc(OC)c(O)c2)c1 32575624 RNIXCRLLANQONB-YVLHZVERSA-N 366.395 1.730 30 40 FDEB CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(OC)c1 101313642 CMBDGYNIZMELAK-SAFUZZNQSA-N 354.453 1.707 30 40 FDEB N#CCCN(Cc1ccco1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 12977392 KKLDWZGHUYXFQB-UHFFFAOYSA-N 373.390 1.367 30 40 FDEB COc1ccccc1/C=N/N(CCO)C1=NS(=O)(=O)c2ccccc21 4269863 MMEDIGDHMATECD-LDADJPATSA-N 359.407 1.473 30 40 FDEB C=CCN1C(=O)/C(=C/[C@@H]2C(=O)N(c3ccccc3)N=C2C)C(=O)NC1=S 408901796 CKTYWYYHUZVBJJ-LFGHMXSPSA-N 368.418 1.381 30 40 FDEB C=CCc1ccc(OCC(=O)N2CCN([C@@H](CC)CO)CC2)c(OC)c1 84733767 PDCWILQETFEYAO-KRWDZBQOSA-N 362.470 1.718 30 40 FDEB N#C[C@]1(C(=O)O)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccccc1 218153257 VAPVFMKTNSXPFG-RYRKJORJSA-N 371.370 1.950 30 40 FDEB CC(=O)N1CCN(CC(=O)Nc2sc3c(c2C#N)CCCCC3)CC1 35600708 YZDVTEUGVUXLPL-UHFFFAOYSA-N 360.483 1.991 30 40 FDEB CCCCCN1CNC(=NS(=O)(=O)c2cccc3nsnc23)NC1 40387396 UBUQFRDDYBKTOV-UHFFFAOYSA-N 368.488 1.336 30 40 FDEB CN1CCN(Cc2ccc(C(=O)NCC3CCN(CC#N)CC3)cc2)CC1 329792747 FLMGQWWLHCAGTF-UHFFFAOYSA-N 369.513 1.399 30 40 FDEB N#CCC1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(N)=O)CC1 611678372 MVLCOARGNMXHBH-KRWDZBQOSA-N 353.426 1.900 30 40 FDEB CO[C@@H]1CN(C(=O)C(C)(C)c2cc(F)cc(C#N)c2)C[C@H]1c1cnn[nH]1 591675661 QGHCAWAHXCRYRW-GOEBONIOSA-N 357.389 1.734 30 40 FDEB N#Cc1nccnc1O[C@H]1CCN(C(=O)[C@@H]2COc3ccccc3O2)C1 225799937 NJXZAUXMXVHBRN-LRDDRELGSA-N 352.350 1.168 30 40 FDEB N#Cc1c(N)nc(N)nc1Nc1ccc(I)cc1 1696771 QWIRUYVDJDKRRR-UHFFFAOYSA-N 352.139 1.861 30 40 FDEB CCN1/C(=N\C(=O)Cc2ccccc2Cl)S[C@H]2CS(=O)(=O)C[C@H]21 101314969 FJQKVEGUOYMOIS-BLCHQYFCSA-N 372.899 1.999 30 40 FDEB CN(Cc1cccc(C#N)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 103065032 CJAJKEDIGXLDBT-CALCHBBNSA-N 351.406 1.858 30 40 FDEB N#C[C@@H](C(=O)Nc1ncc(-c2ccccc2)s1)c1nc(N)nc(N)n1 89851257 KWSDPIGAUBAJNY-SECBINFHSA-N 352.383 1.405 30 40 FDEB C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1cccc(F)c1 57531405 JULKZSRWGZGEIJ-CYBMUJFWSA-N 357.341 1.763 30 40 FDEB N#CCN(CC#N)C(=O)CCSc1nnc(NC[C@H]2CCCO2)s1 58439073 JMZRTOGCMVGRFW-LLVKDONJSA-N 366.472 1.487 30 40 FDEB C=CCOc1ccccc1-n1c(C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12 5252149 AVQULVISKWXDAY-UHFFFAOYSA-N 365.393 1.549 30 40 FDEB C=CCNC(=O)c1ccccc1NC(=O)C(=O)NC[C@H]1CCCN1CC 408708743 MBAWIPCZCOKARE-CQSZACIVSA-N 358.442 1.141 30 40 FDEB Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3ccc4c(c3)OCO4)[C@@]2(N)C#N)cc1 218165700 BXPYWLHBBXMGKN-BZSNNMDCSA-N 356.403 1.885 30 40 FDEB C=CCOC[C@]12CCCO[C@H]1CCN(S(=O)(=O)c1cn(C)cn1)C2 96039649 XZZFHIFCQISDRN-GOEBONIOSA-N 355.460 1.183 30 40 FDEB N#CC(C#N)=c1s/c(=C/c2ccc(Cl)cc2)c(=O)n1C[C@H]1CCCO1 96793375 RFIIELRUOIFTJO-FUXXUDPSSA-N 371.849 1.769 30 40 FDEB CN(C)c1cc[n+](/C(C(=O)c2ccc3c(c2)OCCO3)=C(/N)S)cc1 24574602 QGPGXXKGYLIIKV-UHFFFAOYSA-O 358.443 1.709 30 40 FDEB C=CCN1C(=O)/C(=C\NN2CCCC[C@H]2c2cccnc2)C(=O)N=C1S 9012283 UBBRIYUBOAVNPJ-ZSMUJPCHSA-N 371.466 1.838 30 40 FDEB COC(CNC[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)[C@@]34O[C@H]4[C@@H]21)OC 12659991 NMLGIVQHCMERBC-BCIVDQTKSA-N 353.459 1.720 30 40 FDEB biogenic CC(=O)Nc1ccc(S(=O)(=O)N/N=C/c2cnc3ccccc3n2)cc1 17075706 WKFFWAVJNJFZPT-YBFXNURJSA-N 369.406 1.901 30 40 FDEB CN1/C(=N/C(=O)Cc2ccccc2Cl)S[C@@H]2CS(=O)(=O)C[C@H]21 8992651 UXOXNQLMPNCODJ-DDVQTAGUSA-N 358.872 1.609 30 40 FDEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(O)c([N+](=O)[O-])c1 409149301 AXYLHZLXVXABLT-QREYSOIOSA-N 357.322 1.450 30 40 FDEB C[C@H](Oc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1)C(=O)O 409359959 OMYSIDBWYBCNIX-NSHDSACASA-N 353.334 1.836 30 40 FDEB Cc1snnc1C(=O)N1CC[C@]2(CC(=O)N(c3ccc(C#N)cc3)C2)C1 585101606 LRGRLNPTTWHDDW-SFHVURJKSA-N 367.434 1.987 30 40 FDEB Cc1ccc(C)c(N2/C(=N\C(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 101312977 GEGKGZCQCLYEDQ-HJUNTIBCSA-N 363.464 1.819 30 40 FDEB N#Cc1cn(C2CC2)c(=O)n(CC(=O)N2CCC[C@@H]2c2cccs2)c1=O 48312132 KDGCIKBZEVZGFV-CQSZACIVSA-N 370.434 1.642 30 40 FDEB CN(C(=O)COc1ccccc1C#N)[C@@H]1CCCC[C@@H]1S(C)(=O)=O 76497764 GMHXYZKLNRRHEP-ZBFHGGJFSA-N 350.440 1.751 30 40 FDEB CN(C)c1nccc([C@@H]2CN(/C(O)=N/CCc3cscn3)CCO2)n1 329508072 AWPZSOIJKJEROP-AWEZNQCLSA-N 362.459 1.529 30 40 FDEB CCOc1cc2c(C#N)c(N3CCC[C@@H](C(=O)O)C3)nc(N)c2c(N)n1 40162318 OTAPORMARKBFTQ-SECBINFHSA-N 356.386 1.366 30 40 FDEB N#CC(C#N)=c1s/c(=C\c2ccccc2F)c(=O)n1C[C@@H]1CCCO1 32666017 HCDKSAQKKRDPNA-XTIFCCNPSA-N 355.394 1.255 30 40 FDEB O=C(C[C@@H]1S/C(=N/C[C@@H]2CCCO2)NC1=O)Nc1ccc(F)cc1 6671667 SHWVWQOUYILBDO-STQMWFEESA-N 351.403 1.921 30 40 FDEB Cc1ccc(C(=O)NC2CC2)cc1/N=C1\N[C@H]2CS(=O)(=O)C[C@H]2S1 33315003 UCDVBXVHPCBRHM-UONOGXRCSA-N 365.480 1.377 30 40 FDEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1)C1CC1 5265610 MHGVJSIPDOXMGH-XJFZTKQQSA-N 350.465 1.694 30 40 FDEB COCC/N=C1\NC(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S1 7882733 KHWPPLNQNURNOZ-LLVKDONJSA-N 352.372 1.157 30 40 FDEB C=CCN1C(=O)/C(=C\NC[C@@]2(C)C[C@@H](O)CC(C)(C)C2)C(=O)NC1=S 19535501 GNMAUULCZHCYGS-OCALXDBFSA-N 365.499 1.467 30 40 FDEB C=CC[C@@H](CO)CNC(=O)[C@H](C)NC(=O)c1ccc(Br)cc1 95986120 MJNNKSCDZGGSJV-NWDGAFQWSA-N 369.259 1.868 30 40 FDEB C=C(C)CN1CCN(C(=O)CCCNS(=O)(=O)c2ccccc2)CC1 46084638 JRARZKDDTYZHJS-UHFFFAOYSA-N 365.499 1.465 30 40 FDEB C=CCN1C[C@H](C(=O)Nc2nc3c(s2)CCc2c-3cnn2C)CC1=O 12327261 WQZXGLODUCEBGA-SNVBAGLBSA-N 357.439 1.615 30 40 FDEB O=C(Nc1ccc(F)cc1)C(=O)[C@@H]([C@@H]1OC(=O)c2ccccc21)[N+](=O)[O-] 1626682 LLFJYBIJNREACE-DZGCQCFKSA-N 358.281 1.890 30 40 FDEB COC(CNC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12)OC 4085633 QYBZORASFQWCSU-QMWCDGKBSA-N 353.459 1.722 30 40 FDEB CCOC(=O)COc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 107884865 NTPJXKLMZJECOW-PIFTUUDFSA-N 368.389 1.770 30 40 FDEB C[C@H]1Oc2ccccc2C=C1/C=N/N1C(=S)N[C@H]2CS(=O)(=O)C[C@@H]21 9481418 NHXHRCKGGJREMZ-QREOBKAISA-N 363.464 1.192 30 40 FDEB N#Cc1cccc(NC(=O)CSc2nnc(-c3cccnc3)n2N)c1 6051700 QHPVWJAOLZLPOB-UHFFFAOYSA-N 351.395 1.656 30 40 FDEB CCn1cc(C#N)c(=O)n(CC(=O)N[C@@H](CC(C)C)c2ccccc2)c1=O 8762442 GTLQJMLZGUSUEY-KRWDZBQOSA-N 368.437 1.805 30 40 FDEB CSc1nc2c(c(N3CCN(c4nccc(C#N)n4)CC3)n1)CCC2 1888856872 RIXOOQZKQJENNB-UHFFFAOYSA-N 353.455 1.675 30 40 FDEB C=CCN1C(=O)/C(=C\N(C)C)S/C1=N\S(=O)(=O)c1cccs1 102546962 DEOALRGXDMGKRQ-OMRPVRGDSA-N 357.482 1.957 30 40 FDEB CCO/C(O)=N/c1nnc([C@@H](NC(=O)c2ccccc2)C(=O)OC)s1 28405528 RQGWLZBRXZQWPP-SNVBAGLBSA-N 364.383 1.764 30 40 FDEB CCc1nnc(/N=C(\O)CN2CCN(C(=O)[C@@H]3CCCO3)CC2)s1 13320072 JDIKVROEIJKYGM-NSHDSACASA-N 353.448 1.012 30 40 FDEB C=C(Cl)Cn1c(=O)c(=O)n(CC)c2ccc(S(=O)(=O)N(C)C)cc21 14188361 ZSGPFBGRQVHVGO-UHFFFAOYSA-N 371.846 1.186 30 40 FDEB C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1/C=C/[C@H]1C(=O)OC[C@H]1O 21992796 CKZDDLBOPCFVJG-ZUNKARRISA-N 350.455 1.819 30 40 FDEB CCN1CCO[C@@H](CNC(=O)c2cc(C#N)oc2C)[C@@H]1c1cnn(C)c1 598141218 AFLWPKHKLOTKQW-IRXDYDNUSA-N 357.414 1.385 30 40 FDEB O=c1[nH]nc(N/N=C2/c3ccccc3-c3nc4ccccc4nc32)c(=O)[nH]1 102939398 GRIOJWWZWBQIPD-HMAPJEAMSA-N 357.333 1.246 30 40 FDEB CCOC(=O)c1sc(N2C(=O)[C@H]3[C@H]4CC[C@@H](O4)[C@@H]3C2=O)c(C#N)c1C 102829657 MRWGDDDGIZBHSA-WYUUTHIRSA-N 360.391 1.772 30 40 FDEB N#Cc1ccc(OC[C@@H](O)Cn2nnn(-c3ccccc3Cl)c2=O)cc1 21563047 OAWNJSZOTLPFHB-ZDUSSCGKSA-N 371.784 1.394 30 40 FDEB CCn1cc(C#N)c(=O)n(CC(=O)c2cc(C)n([C@H](C)COC)c2C)c1=O 10851849 ANFVIAAVUBPBLV-CYBMUJFWSA-N 372.425 1.410 30 40 FDEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2cccc(O)c2)cc1 8740593 OUDHRXIDNSUNID-QGZVFWFLSA-N 369.373 1.971 30 40 FDEB CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1OC 9186989 MRLWITQHEXYMMS-HOUNFRTDSA-N 368.480 1.702 30 40 FDEB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(C#N)c2)cc1 23714376 YVKRDPZXKVLLHM-UHFFFAOYSA-N 359.407 1.826 30 40 FDEB CCn1cc(C#N)c(=O)n(Cc2coc(-c3ccc(OC)cc3)n2)c1=O 31794837 QAMMHJLNGJUXLC-UHFFFAOYSA-N 352.350 1.613 30 40 FDEB CN(C)C(=O)C[C@@]1(O)CCCN(c2nc(C(F)(F)F)ccc2C#N)C1 591618421 QGLYEPGYHWJYEO-HNNXBMFYSA-N 356.348 1.782 30 40 FDEB CC(C)(C)c1nn2c(S)nnc2n(/N=C/c2ccc([N+](=O)[O-])cc2)c1=O 9637375 VBTYZIBWEHDAGO-LZYBPNLTSA-N 373.398 1.663 30 40 FDEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl 101299306 QVYGNFAJEGVHKV-DDGKQPTKSA-N 374.871 1.588 30 40 FDEB C#CCNC(=O)CCc1nc2c(c(=O)[nH]c(=O)n2CCCC)n1CC(C)C 32678948 IRCLXYGPGFAPEM-UHFFFAOYSA-N 373.457 1.024 30 40 FDEB CCn1cc(C#N)c(=O)n(CCS(=O)(=O)c2ccc(Cl)cc2)c1=O 21593357 GZNVGANKHWUMJE-UHFFFAOYSA-N 367.814 1.029 30 40 FDEB CS(=O)(=O)OC[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 1573546 BRJXUEOBXPMFCO-AWEZNQCLSA-N 359.403 1.870 30 40 FDEB N#Cc1c(OCC(=O)N2CCOCC2)nc(-c2ccco2)c2c1CCC2 12324382 GCKHPEASSQEKPM-UHFFFAOYSA-N 353.378 1.940 30 40 FDEB CCCCn1c(N/N=C/c2ccc(F)cc2)nc2c1c(=O)[nH]c(=O)n2C 33896916 DXYIYVQDUYHCDP-VXLYETTFSA-N 358.377 1.809 30 40 FDEB COc1cccc2[nH]c3c(=O)n(/N=C/c4ccccc4O)c(=O)[nH]c3c12 8573188 GZQOLSMAKAUKOY-DJKKODMXSA-N 350.334 1.768 30 40 FDEB C=CCN1CCN([C@H](CC)c2nnnn2Cc2ccc(OC)cc2)CC1 20141336 JBZCCXRSQZZPNQ-GOSISDBHSA-N 356.474 1.985 30 40 FDEB C[C@H](OC[C@@H]1CCCCO1)C(=O)NS(=O)(=O)c1ccc(C#N)cc1 69343243 HVNRSVKIFVKPNL-JSGCOSHPSA-N 352.412 1.337 30 40 FDEB N#C/C(=N\Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C(N)=S 13555217 XGUYCRYMNAWFJL-XMHGGMMESA-N 365.484 1.829 30 40 FDEB CCN(Cc1cccc(F)c1)C(=O)Cn1cc([N+](=O)[O-])cc(C#N)c1=O 7534846 SJCYSRHIQKWFJL-UHFFFAOYSA-N 358.329 1.816 30 40 FDEB C=CCN1/C(=N\C(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21 101225070 QVDPCKSXASPOSA-QJGXAYKQSA-N 368.455 1.651 30 40 FDEB CCOC(=O)c1c(C)[nH]c(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)c1C 7384470 FDBMVZLELJDHNI-UHFFFAOYSA-N 356.382 1.736 30 40 FDEB C=CCNC(=O)[C@@H](C)Sc1nnc(-c2cccs2)n1CC(N)=O 12777906 SOEKIDUWLINOMR-SECBINFHSA-N 351.457 1.275 30 40 FDEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1)C1CC1 5305226 IOHMKOAQXSLQSY-BCHHYXHLSA-N 368.455 1.833 30 40 FDEB COCCn1c(-c2ccc(C#N)cc2)nc2c1c(=O)[nH]c(=O)n2CC(C)C 6507650 QZBZNIPUGJBQAS-UHFFFAOYSA-N 367.409 1.727 30 40 FDEB Cc1ccc(C(=O)NCC(=O)OCC(=O)N[C@](C)(C#N)C(C)C)s1 6545187 MVTXNQVGAQRROH-MRXNPFEDSA-N 351.428 1.384 30 40 FDEB N#C[C@@H]1CN(C(=O)NCCCn2ccnc2)CCN1Cc1ccccc1 78813183 PMCVBTZJRNSXHQ-GOSISDBHSA-N 352.442 1.693 30 40 FDEB CC[C@@](C)(NCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1)C(N)=O 75105673 NJIIUPJYBOGITK-LJQANCHMSA-N 371.441 1.800 30 40 FDEB Cc1cc(C)n(-c2ccc(N3CCN(c4ccc(C#N)cn4)CC3)nn2)n1 172365531 ABMWJLCBAXPFJI-UHFFFAOYSA-N 360.425 1.872 30 40 FDEB CCOP(=O)(OCC)OC(=O)C(=NOC(C)=O)c1csc(N)n1 255974905 GRUWCWFJSRNUOU-UHFFFAOYSA-N 365.304 1.717 30 40 FDEB NC(=O)c1ccccc1OCC#CCNC(=O)c1ccc2nsnc2c1 90743867 ZCUPQFODXWLJPS-UHFFFAOYSA-N 366.402 1.602 30 40 FDEB C=CCN1C(=O)/C(=C\NCCc2c[nH]c3ccccc23)C(=O)NC1=S 5806804 RVGRTBNIRXBDMQ-KAMYIIQDSA-N 354.435 1.613 30 40 FDEB C=CCN1C(=O)[C@H]2[C@H](C1=O)[C@H](C(C)=O)N1c3ccc(OC)cc3C=C[C@H]21 13723910 VBKZIUNJDQWOPM-BDXSIMOUSA-N 352.390 1.655 30 40 FDEB COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 17028726 DEPOTKSHTJPHDF-XTJHUYNNSA-N 374.871 1.588 30 40 FDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2 96458317 AQPMZZQHBSDRCL-YGECLUPKSA-N 368.436 1.079 30 40 FDEB C[C@H](OC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12)C(=O)Nc1cccc(C#N)c1 5876577 ZNAZODRCMKJYMN-MIUNTBIASA-N 373.434 1.882 30 40 FDEB O=C(O)[C@H](CS)n1ccc2c(nnc3c(-c4ccccc4)cnn32)c1=O 40388231 ZWUSELPTOBRVTR-ZDUSSCGKSA-N 367.390 1.662 30 40 FDEB Cc1cc(C)n([C@@H](C)C(=O)N2CCN(c3c(C#N)c(C)nn3C)CC2)n1 530359516 HIZRCGGGQPQDRG-HNNXBMFYSA-N 355.446 1.323 30 40 FDEB CN(C)CCCNc1oc(-c2ccc(S(=O)(=O)N(C)C)o2)nc1C#N 71284683 VOJFQIVDOGJDEE-UHFFFAOYSA-N 367.431 1.420 30 40 FDEB COc1ccc(/C=N/OC(=O)c2ccnn2C)cc1CN1CCOCC1 22027554 XZWHKBHDCMAZJO-UDWIEESQSA-N 358.398 1.452 30 40 FDEB C[C@H](C(=O)Nc1ncccn1)N1CCN(c2oc(C3CC3)nc2C#N)CC1 58356156 NLFXVVQUEPAZAV-GFCCVEGCSA-N 367.413 1.363 30 40 FDEB CN(C)CCNc1nc(NC[C@@H]2CCCO2)c2c(c1C#N)CCN(C)C2 6166933 OGYAVNWZXDLEEU-AWEZNQCLSA-N 358.490 1.506 30 40 FDEB N/C(=N\OS(=O)(=O)c1ccccc1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1 13957040 BRLUBVIDQVOHFX-UHFFFAOYSA-N 366.311 1.529 30 40 FDEB CCc1ccc(S(=O)(=O)N(N=C(C)C)[C@H]2CCS(=O)(=O)C2)cc1 575422705 VXJBMOPLEGLAHV-AWEZNQCLSA-N 358.485 1.823 30 40 FDEB C#CCNC(=O)Cn1nc(-c2cccs2)c(-c2cc(C)no2)cc1=O 12155314 CXTFMKXUKCMGKC-UHFFFAOYSA-N 354.391 1.685 30 40 FDEB Cc1noc(C)c1CC(=O)NCC1CCN(c2nccnc2C#N)CC1 206604279 SVPKYJLLUHQUEC-UHFFFAOYSA-N 354.414 1.528 30 40 FDEB O=C1c2ccccc2/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])N1CO 8649742 QUPYSDHWNVEJGO-VKAVYKQESA-N 357.282 1.682 30 40 FDEB COc1cc([C@@H]2c3c(n(C(C)C)[nH]c3=O)NC(=O)[C@H]2[N+](=O)[O-])ccc1O 100255050 HUCLAUCIVZJEND-YPMHNXCESA-N 362.342 1.201 30 40 FDEB Cc1ccc(CN2/C(=N\C(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 101301887 WEWWHYDYORMKIC-QJGXAYKQSA-N 363.464 1.506 30 40 FDEB COc1ccccc1-n1c(=C(C#N)C#N)s/c(=C\c2ccccc2)c1=O 96793307 DWRQXZSGHHPRGH-WQRHYEAKSA-N 359.410 1.934 30 40 FDEB C[C@H](c1ccccc1)[C@H](NCc1cc(O)n2ncc(C#N)c2n1)C(N)=O 1559872702 BKTLHTMIVKNKSW-BZNIZROVSA-N 350.382 1.054 30 40 FDEB C#CCOc1c(Cl)cc([C@H]2NC(=O)NC(C)=C2C(N)=O)cc1OCC 408821566 IXPGHLPBYMDCMU-CQSZACIVSA-N 363.801 1.864 30 40 FDEB C#CCCC1(CCC(=O)N2CCN(c3ncnc4c3cnn4C)CC2)N=N1 1615612108 ADCNJUNZYOKXKM-UHFFFAOYSA-N 366.429 1.368 30 40 FDEB Cc1nn(C)c(C)c1C(=O)C(=O)OCC(=O)Nc1cc(Cl)ccc1C#N 14015968 KVZATQXGMHQPBX-UHFFFAOYSA-N 374.784 1.927 30 40 FDEB COc1cc(/C=C2\NC(=O)NC2=O)cc(Br)c1OCC#N 2771494 FLGFNKIFXAPBHG-UITAMQMPSA-N 352.144 1.540 30 40 FDEB Cc1ccc2nc3c(cc(C#N)c(=N)n3CCCn3ccnc3)c(=O)n2c1 100630705 YVTFGIZSUGPMLC-UHFFFAOYSA-N 359.393 1.596 30 40 FDEB N#Cc1cccc(S(=O)(=O)Nc2ccc(CN3C(=O)CNC3=O)cc2)c1 28254088 FEXQTNFNFOWOTF-UHFFFAOYSA-N 370.390 1.411 30 40 FDEB Cc1nn(C(N)=S)c(O)c1[C@H](c1ccc([N+](=O)[O-])cc1)C(C#N)C#N 6268990 CXPSZRUEDMZRAS-CYBMUJFWSA-N 356.367 1.692 30 40 FDEB CCOC(=O)N1CCN(C2=NC(=O)[C@H](C#N)C3(CCC(C)CC3)N2)CC1 20636680 RUHYXLYYODEBAA-FVRSWCFKSA-N 361.446 1.335 30 40 FDEB Cc1cnc(N(C)[C@H]2CCCN(S(=O)(=O)c3ccccc3C#N)C2)nc1 1889201436 RVUZUKISDKBJMP-INIZCTEOSA-N 371.466 1.946 30 40 FDEB C#CCn1/c(=N/C(=O)c2ccn(C)n2)sc2cc3c(cc21)OCCO3 101130669 FKSXYHZSTRLOQS-ZCXUNETKSA-N 354.391 1.582 30 40 FDEB C[C@]1(O)CCOC[C@H]1[C@H]1CCCN1S(=O)(=O)c1cccc(C#N)c1 583616468 YNTQXGNPXOVKMX-BBWFWOEESA-N 350.440 1.499 30 40 FDEB CCOC(=O)[C@]1(C#N)[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)CC 252514275 BRKKZVFDQBLZKY-SQWLQELKSA-N 351.380 1.389 30 40 FDEB N#Cc1ccccc1S(=O)(=O)N1CCC[C@H](COc2ncccn2)C1 1775971391 ZWEKFFOZNITILV-AWEZNQCLSA-N 358.423 1.828 30 40 FDEB COC(=O)c1cccc(/C(O)=N/S(=O)(=O)N(C)Cc2ccccc2)n1 40153199 GFMFFXVMWDCDGL-UHFFFAOYSA-N 363.395 1.550 30 40 FDEB Cc1cc(NC(=O)Cn2nc(C)c(C)c(C#N)c2=O)n(-c2ccccc2)n1 31756556 XCOLOPGXHCURFX-UHFFFAOYSA-N 362.393 1.865 30 40 FDEB Cn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(O)cc1)C1=C(CC(C)(C)CC1=O)N2 4248260 NRTVSAJVGNNMEZ-AWEZNQCLSA-N 367.405 1.980 30 40 FDEB C=CCNC(=O)c1ccc(N2CCCC2)c(S(=O)(=O)NCCC)c1 10009843 OKCNLVCYXAZTDJ-UHFFFAOYSA-N 351.472 1.891 30 40 FDEB C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc(NC(C)=O)cc1 8300018 PJDFEJORSIEWCT-YQQAZPJKSA-N 363.483 1.820 30 40 FDEB biogenic,in-vitro COc1ccc(/C=N/Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1O 9140355 JLVIXTILZUNAKT-LZYBPNLTSA-N 366.355 1.402 30 40 FDEB C#CCNS(=O)(=O)c1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1 9834567 PRVHPFBKJWEBGZ-UHFFFAOYSA-N 354.391 1.727 30 40 FDEB C[C@H](Oc1ccccc1C#N)C(=O)N1CCC[C@@H]([C@@]2(C)NC(=O)NC2=O)C1 75094522 YTXANFUEAQPCSF-BBEJJTJUSA-N 370.409 1.162 30 40 FDEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1 97968450 DFPOSWLDOXAGON-AZNAFKMUSA-N 358.416 1.074 30 40 FDEB C=CCN1C(=O)c2ccc(C(=O)OCC(=O)N3CCCCC3)cc2C1=O 3569413 OFCLSZBXOBPFTA-UHFFFAOYSA-N 356.378 1.638 30 40 FDEB Cc1cccc(N2/C(=N\C(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@H]32)c1C 101310709 KQLXZHSPHKYWGZ-QJGXAYKQSA-N 363.464 1.819 30 40 FDEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 101300644 LHEXGHDMCRGRNJ-DDGKQPTKSA-N 358.416 1.074 30 40 FDEB Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccnc1 13689057 BQSPUYLOANROCX-INIZCTEOSA-N 369.425 1.561 30 40 FDEB C=CCN(C(=O)C1CCN(CC(F)(F)F)CC1)[C@@H]1CCS(=O)(=O)C1 98100968 HOFHQUKTTNQEPU-CYBMUJFWSA-N 368.421 1.462 30 40 FDEB Cc1cccc([B-]23OCC[N+]2(CNC(=O)c2ccccc2O)CCO3)c1 195792750 OJOGVHQHBXYTJJ-UHFFFAOYSA-N 354.215 1.111 30 40 FDEB CS(=O)(=O)N1CC[C@H](C/N=C(/O)N2CCOC[C@H]2c2ccccc2)C1 328759139 WFHHHQZJKNGRBD-ZBFHGGJFSA-N 367.471 1.255 30 40 FDEB C=CCN1C[C@@H]2CN(C(=O)c3cccn3C)CCC[C@]2(C(=O)OCC)C1 96083035 DSEDLGMQWZGXLF-UZLBHIALSA-N 359.470 1.928 30 40 FDEB C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H](CC(C)C)N[C@@]21C(=O)Nc2ccccc21 95346248 UODRRSHNGLIZDL-ZFCANOHDSA-N 353.422 1.639 30 40 FDEB COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN)ccc1O 20528624 CZVNKPKZWSKABE-QGZVFWFLSA-N 368.389 1.938 30 40 FDEB CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 100937478 QEQGMMLFPOYAEU-WTIYMYMHSA-N 366.508 1.982 30 40 FDEB CCN(CC)c1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)c(O)c1 3904473 HICMMNJNFFORNQ-LFMVTYOGSA-N 364.427 1.635 30 40 FDEB Cc1ccnc2nc(C(=O)O[C@@H](C)C(=O)Nc3ccccc3C#N)nn12 12848162 SWHJOOWMWUIRPG-NSHDSACASA-N 350.338 1.488 30 40 FDEB N#Cc1ccc(CN2CCN(C(=O)c3n[nH]c(=O)c4ccccc34)CC2)cc1 17843239 NGMLVIFBQOYZLE-UHFFFAOYSA-N 373.416 1.753 30 40 FDEB N/C(=N\OS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 13957749 QNSXRDBVNFQKDO-UHFFFAOYSA-N 366.311 1.529 30 40 FDEB OC[C@]1(F)CCN(/C(O)=N/C[C@@H]2CN(Cc3ccccc3)CCCO2)C1 328776749 SSAVCCVYGSVWJT-MJGOQNOKSA-N 365.449 1.598 30 40 FDEB C[C@H](CN1CCCC1=O)NC(=O)N1CC[C@H](B2OC(C)(C)C(C)(C)O2)C1 1776007733 VKVKSBRYDRYGOR-KGLIPLIRSA-N 365.283 1.875 30 40 FDEB C/C(=N/OCC(=O)Nn1c(=O)[nH]c2ccccc2c1=O)c1cccs1 4115964 BGDVUGHKRYMGPQ-GRSHGNNSSA-N 358.379 1.262 30 40 FDEB COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl 5244647 QVYGNFAJEGVHKV-XTJHUYNNSA-N 374.871 1.588 30 40 FDEB O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1cccnc1)c1ccccc1 6445926 CXFKXJZWZQNUKM-KRWDZBQOSA-N 368.389 1.669 30 40 FDEB C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1ccc(O)cc1 12338848 CIVFXUCXQYCWNB-ZDUSSCGKSA-N 355.350 1.329 30 40 FDEB N#Cc1c(NC(=O)CN2CCN(c3cnccn3)CC2)sc2c1CCC2 27629109 HSEGDDFKYDCRNV-UHFFFAOYSA-N 368.466 1.659 30 40 FDEB COc1ccc(N2/C(=N/C(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 5306806 JHYWYBHVLPOSFT-TWWIOWFMSA-N 365.436 1.210 30 40 FDEB C#CCN(C)Cc1nc(C2(O)CCN(C(=O)NC(C)C)CC2)cs1 225470337 CHWOJTAFWWWHTM-UHFFFAOYSA-N 350.488 1.610 30 40 FDEB biogenic,in-vitro C[C@]12CCC(=O)C=C1[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@]2(O)C(=O)CO 257349855 RVOXVZIZUGYSPL-YEJLNNFFSA-N 362.466 1.782 30 40 FDEB CCOc1ccc(S(=O)(=O)N2CCN(/C(S)=N\C3CC3)CC2)cc1 13683157 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CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2 96458319 AQPMZZQHBSDRCL-TXDZGAJXSA-N 368.436 1.079 30 40 FDEB COc1cccc2[nH]c3c(=O)n(/N=C/c4cccc(O)c4)c(=O)[nH]c3c12 16956670 LKTLRQKCWJWGKT-DJKKODMXSA-N 350.334 1.768 30 40 FDEB CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1 101300186 NRAQPVLRBZSCKI-FZJVYVCZSA-N 367.496 1.764 30 40 FDEB CO[C@@H]1OC[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]2OC(C)(C)O[C@@H]21 4887656 XORNPWIQPIULNC-APIJFGDWSA-N 358.412 1.592 30 40 FDEB N#Cc1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1 13146288 RIVKMJUPKBXAFA-GJZGRUSLSA-N 369.377 1.215 30 40 FDEB COc1cccc([C@H]2C3=C(CCCC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)c1OC 18199425 CQOSNZPQRXWLIA-ZDUSSCGKSA-N 369.377 1.645 30 40 FDEB COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3[nH]c(N)nc(=O)c32)cc1OC 4385828 CAAXJKVCBLIEHY-CQSZACIVSA-N 368.393 1.934 30 40 FDEB C=CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1cccs1 67870669 JGOQBVNVEYEXPP-HRCADAONSA-N 369.556 1.855 30 40 FDEB biogenic,in-vitro 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582719268 ONBNUEZIICFWDR-OAHLLOKOSA-N 372.454 1.759 30 40 FDEB CCCCN/C(O)=N/S(=O)(=O)c1ccc2c(c1)C[C@@H](C)N2C(C)=O 40116171 VJMIPIDHFPCPIQ-LLVKDONJSA-N 353.444 1.977 30 40 FDEB COC1(OC)N=C(N)[C@@]2(C#N)C3(CCN(Cc4ccccc4)CC3)[C@]12C#N 100205468 ACQOSMRJEGHXKK-OALUTQOASA-N 365.437 1.620 30 40 FDEB CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 101306689 HDQPZALVHJSNFY-BKJYESAMSA-N 352.481 1.940 30 40 FDEB Cc1cc(N(C)N)nc(N/C(O)=N/S(=O)(=O)c2ccccc2Cl)n1 2266699 RTTQQYRWNADUJT-UHFFFAOYSA-N 370.822 1.463 30 40 FDEB CCCCn1c(N/N=C(\C)c2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C 5248734 IPQWLMGYEHCSMH-SRZZPIQSSA-N 370.413 1.765 30 40 FDEB CCOc1cccc2c(C)nc(N=C3NCN(C(C)(C)CO)CN3)nc12 20634192 KQNPHYKLULYNFG-UHFFFAOYSA-N 358.446 1.505 30 40 FDEB O=C(O)Cn1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc21 409408127 PLJZLPYAROSPGV-GNTOHDJUSA-N 363.373 1.867 30 40 FDEB C=CCN1C(=O)C(=O)N(CC(=O)c2ccc(NC(=O)CCC)cc2)C1=O 6553609 CMEGAGCVMROELV-UHFFFAOYSA-N 357.366 1.585 30 40 FDEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@@H]2c1cccc(OC)c1OC 6819999 JCMCWRLKMVFZDA-KANYHAFZSA-N 373.405 1.960 30 40 FDEB Cn1c(N2CCC(CCc3ccc(O)cc3)CC2)c(C#N)c(=O)n(C)c1=O 62580384 XYMYLIQUHBZNHH-UHFFFAOYSA-N 368.437 1.510 30 40 FDEB C=C(C)Cn1c(N/N=C(/C)c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 4815708 QRQYDKDQVXGCOR-BKUYFWCQSA-N 366.425 1.846 30 40 FDEB Cc1nn(CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)c(=O)c(C#N)c1C 7385143 LOGADYUUICQSPJ-LLVKDONJSA-N 365.393 1.496 30 40 FDEB COc1cc2nc([C@H](C#N)C(=O)CSC(C)=O)[nH]c(=O)c2cc1OC 9452582 DXKYTANVINRYLQ-SNVBAGLBSA-N 361.379 1.396 30 40 FDEB CN(CC(=O)[C@@H](C#N)C(=O)Nc1ccccn1)S(=O)(=O)c1ccccc1 103613700 GJMVDMDBUDLDOX-CQSZACIVSA-N 372.406 1.050 30 40 FDEB C#CCN(CC1=C(C(=O)OCC)CNC(=O)N1)[C@H]1CCc2ccccc21 47405917 QZYAUEFFFFRCRR-SFHVURJKSA-N 353.422 1.739 30 40 FDEB C=CCNC(=O)NC(=O)CN(C)Cc1ccc(OC)c(OC(F)F)c1 26452691 IMBNNPZGGSEGCI-UHFFFAOYSA-N 357.357 1.740 30 40 FDEB COC(=O)/C(CC(=O)c1ccco1)=N\Nc1nc(=O)[nH]c2ccccc12 14134894 ZLVDKKUZALWFHZ-NDENLUEZSA-N 354.322 1.730 30 40 FDEB C#CCOc1ccc2ccccc2c1/C=C1/NC(=O)N(CC(=O)O)C1=O 408587792 AGGHIRLSCJUOMS-XNTDXEJSSA-N 350.330 1.829 30 40 FDEB C=C(C)[C@@H](NC(=O)N1CC[C@H](NS(C)(=O)=O)C1)c1ccc(F)c(F)c1 185463884 BMZUBCCJQDWGTO-SWLSCSKDSA-N 373.425 1.915 30 40 FDEB COc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1[N+](=O)[O-] 222369169 HGPVHPLBJKBCKV-VXVUDGQASA-N 367.361 1.990 30 40 FDEB CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)cc1 16741077 IDKMHSGMXDZUFH-QVDVFPETSA-N 354.453 1.707 30 40 FDEB Cn1c(=O)c2c(nc(NCCc3ccccc3)n2CCC#N)n(C)c1=O 6413716 NKNGDNDKYKJFSI-UHFFFAOYSA-N 352.398 1.002 30 40 FDEB CCN1CCN(CC#CCOC2CCN(c3cc(C)nc(C)n3)CC2)CC1 1889085937 ZKPWOZWQPAUCSA-UHFFFAOYSA-N 371.529 1.720 30 40 FDEB CN(C)c1cncc(O[C@@H]2CCN(S(=O)(=O)c3ccc(C#N)cc3)C2)n1 225408262 OEOFKOOLCXWHHW-CQSZACIVSA-N 373.438 1.256 30 40 FDEB CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C/c1ccc(O)c([N+](=O)[O-])c1)N2 103336502 IBQFXVFGSLSDFS-YFHOEESVSA-N 372.337 1.220 30 40 FDEB N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F 101309545 ATEOVWAMRRYFRX-CGXJIKNUSA-N 371.390 1.480 30 40 FDEB C[C@H]1CCCCN1C(=O)CN1C(=O)N[C@@](C)(c2cccc(C#N)c2)C1=O 58181589 PAZKBZRGWZPUSW-DJJJIMSYSA-N 354.410 1.726 30 40 FDEB COc1cc(C)ccc1OCC(=O)N1CCN(c2cc(C#N)ccn2)CC1 48279250 PIJXSAYNVWVVSA-UHFFFAOYSA-N 366.421 1.998 30 40 FDEB CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O 1614432428 SVEBILVFMHQNKO-RSJGLCBASA-N 361.479 1.087 30 40 FDEB CC[C@H](CN1CCOCC1)O/C(O)=N/S(=O)(=O)c1ccc(C)cc1 16611339 OHJKKHXGLZIELD-CQSZACIVSA-N 356.444 1.725 30 40 FDEB CCc1nnc2ccc(N3C[C@@H]4CN(c5ccc(C#N)nc5)C[C@H]4C3)nn12 1888900975 RQBUSVVNUAIDKF-KBPBESRZSA-N 360.425 1.526 30 40 FDEB CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(CC#N)cc2)Oc2ccccc21 20452609 OYVWBSMOULCERA-KRWDZBQOSA-N 371.418 1.918 30 40 FDEB CN1CCN(C(=O)/C(=N/Nc2cc(Cl)ccc2Cl)C(N)=S)CC1 101392294 KDVJUOYFIZDCKW-XDHOZWIPSA-N 374.297 1.821 30 40 FDEB Oc1c(Br)cc(/C=N/Nc2nnn[nH]2)cc1Br 100949459 CKZDWLJGPRACOW-QDEBKDIKSA-N 361.985 1.876 30 40 FDEB CC(=O)OC[C@@]12CCC(C)=C[C@H]1O[C@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2 100006550 AUGQEEXBDZWUJY-NMTFTXLRSA-N 366.410 1.125 30 40 FDEB in-vitro O=C1Nc2ccc(Br)cc2/C1=N\Nc1ccc2nncn2n1 6528322 HZDAVNNQCNMFHZ-UHFFFAOYSA-N 358.159 1.655 30 40 FDEB C#CCOc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-] 409404126 CHEWNEUJIKATHU-MGBSGCIJSA-N 365.345 1.748 30 40 FDEB N#Cc1c(SCC(=O)Nc2nccs2)sc2c(O)nc(=O)[nH]c12 12360683 JASNJHGPZLUBFL-UHFFFAOYSA-N 365.421 1.749 30 40 FDEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCO)[C@H]2c2ccncc2)cc1 102715708 XWMXFIKFYJVZKO-UYTDBDHRSA-N 354.362 1.504 30 40 FDEB C#CCNS(=O)(=O)c1ccc(C(=O)N2CCc3sccc3C2)cc1 10924764 HDJHWBSGJDXGAD-UHFFFAOYSA-N 360.460 1.858 30 40 FDEB CCn1cc(C#N)c(=O)n(C[C@H](O)COCc2ccccc2Cl)c1=O 28919855 LLRBZOVPJFKYDU-AWEZNQCLSA-N 363.801 1.133 30 40 FDEB C=CCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n1CCCOC 5306895 IYNKBDHYHWLIEW-UHFFFAOYSA-N 354.410 1.910 30 40 FDEB N/C(=N\OC(=O)COC(=O)c1ccccc1[N+](=O)[O-])c1ccc(F)cc1 6627187 FWTFCTSKXYKNRQ-UHFFFAOYSA-N 361.285 1.754 30 40 FDEB N#Cc1cccnc1NCCNC(=O)NCCc1cnc(C2CC2)nc1 89773322 HDCLJASNDJSSGW-UHFFFAOYSA-N 351.414 1.574 30 40 FDEB Cc1cc(CN2C[C@@H]3OC[C@H](CCOc4ccc(C#N)cn4)[C@@H]3C2)n(C)n1 306134042 NCHLFQSMDTYRLB-WDSOQIARSA-N 367.453 1.911 30 40 FDEB Cn1ccnc(NC(=O)NC2(c3ccc(C#N)cc3)CCOCC2)c1=O 529043567 GRUDCMZMMYOZOG-UHFFFAOYSA-N 353.382 1.479 30 40 FDEB COc1cccc2c1[C@H](O)[C@]1(O)C=CC3=C(C(=O)C[C@](C)(O)C3)[C@@H]1[C@H]2O 253397035 FIAHDCXBPGRVEK-CXQPBAHBSA-N 358.390 1.103 30 40 FDEB biogenic,in-vitro CO[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@@H]1OS(=O)(=O)c1ccc(C)cc1 4899988 URWZBFIYYDNGAJ-KBXIAJHMSA-N 358.412 1.592 30 40 FDEB C[C@]12CC[C@H]3[C@@H](C[C@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)CO 118917973 RVOXVZIZUGYSPL-FRHFDHPFSA-N 362.466 1.782 30 40 FDEB COc1ccc(/C=C2\C(=O)c3ccccc3S(=O)(=O)N2CCO)cc1 13685770 ZVDHCSPYONUUNB-FOWTUZBSSA-N 359.403 1.916 30 40 FDEB Cc1occc1C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 8303286 OYBBMVQIKAJXIA-UHFFFAOYSA-N 359.407 1.606 30 40 FDEB C#C[C@@H]1CCCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)C1 521396759 YCIWZYWYPUMILD-IAGOWNOFSA-N 360.479 1.959 30 40 FDEB Cc1ncc(S(=O)(=O)N2CCC[C@@H]2CC(=O)c2cnn(C)c2)cc1C#N 330217517 NWXNJLXOZBBJLT-OAHLLOKOSA-N 373.438 1.421 30 40 FDEB COc1ccc(CNC(C)=O)cc1S(=O)(=O)OCC(F)(F)C(F)F 55949300 AUCOEGAIONLHEP-UHFFFAOYSA-N 373.324 1.937 30 40 FDEB C=CCNc1nnc(SCC(=O)NC(=O)NCC(F)(F)F)s1 7475573 UETITSNOOKPHFM-UHFFFAOYSA-N 355.367 1.616 30 40 FDEB CC(=O)N1CCN(CC#CCOC2CCN(c3nccs3)CC2)CC1 1889111368 BZTTYCAIAIYLOO-UHFFFAOYSA-N 362.499 1.296 30 40 FDEB C=CCOC[C@@H]1CN(C)C(=O)[C@H]2CCN(C(=O)[C@H]3[C@H]4COC[C@H]43)CC[C@@H]12 1565547283 NEYNSJSDBNWEAV-FRMKIJSPSA-N 362.470 1.024 30 40 FDEB O=C(Nc1ccc(F)cc1)C(=O)[C@H]([C@@H]1OC(=O)c2ccccc21)[N+](=O)[O-] 1626680 LLFJYBIJNREACE-UKRRQHHQSA-N 358.281 1.890 30 40 FDEB CN(Cc1cccc(C#N)c1)C(=O)NCC1CCN(S(C)(=O)=O)CC1 58291050 ROPKREQMXKGRLJ-UHFFFAOYSA-N 364.471 1.371 30 40 FDEB C=CCNC(=O)CN1CCN(C(=O)CSc2ccc(F)cc2)CC1 48340662 SUIBHMQEVKETJU-UHFFFAOYSA-N 351.447 1.364 30 40 FDEB C=CCN1C(SCCc2ccc(OC)cc2)=N[C@H]2CS(=O)(=O)C[C@H]21 13626650 KMEGVFHQKGRZEG-JKSUJKDBSA-N 366.508 1.994 30 40 FDEB Cc1nn(CC(=O)Nc2ccccc2C#N)c(C)c1S(=O)(=O)N(C)C 6653179 SYNJHPGWFCKMAP-UHFFFAOYSA-N 361.427 1.261 30 40 FDEB CC[C@H](C)NC(=O)CN1CCN(C(=O)Nc2cccc(C)c2C#N)CC1 78938046 AWZPWEQXOCSNPC-HNNXBMFYSA-N 357.458 1.931 30 40 FDEB COC(=O)c1ccc([C@H]2C3=C(CCCC3=O)Nc3c(C(N)=O)cnn32)cc1 40267176 PNPNNYXDPRMKBP-INIZCTEOSA-N 366.377 1.791 30 40 FDEB NC(=O)CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1F 96318749 LZEHPPHBFVGIJW-INIZCTEOSA-N 354.337 1.889 30 40 FDEB Cc1oc2nc(O)n(-c3ccccc3)c(=O)c2c1C(=O)N=C1C[C@H](C)ON1 1602919525 PVHGCOFOURABTQ-VIFPVBQESA-N 368.349 1.845 30 40 FDEB Cc1nsc(N2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1C#N 587210526 JUUAZQPOJAFSKK-UHFFFAOYSA-N 363.468 1.297 30 40 FDEB COc1ccc([C@H]2[C@@H](C#N)C(=O)NC(=O)[C@@H]2[n+]2ccccc2)cc1OC 4572908 QTPYPFQZYLZZTB-XOKHGSTOSA-O 352.370 1.112 30 40 FDEB N#Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCC(=O)O)cc2)cc1 23763166 NPJBVBZQHDBFQK-UHFFFAOYSA-N 373.390 1.564 30 40 FDEB O=c1[nH]c2c([nH]c3ccc(F)cc32)c(=O)n1/N=C/c1ccc(O)cc1O 2311054 ONCYSTYGNPXKBA-FBCYGCLPSA-N 354.297 1.604 30 40 FDEB COc1ccc(C2=C(C(C)=O)Sc3nncn3N2C(C)=O)cc1OC 4518325 XEIAREABLHGHNN-UHFFFAOYSA-N 360.395 1.843 30 40 FDEB COC(=O)[C@H](C)Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 409401305 BCNPJQKNBWCUMP-OHYFQZGNSA-N 368.389 1.768 30 40 FDEB Cc1c(Cn2c(=O)c(C#N)c3n(c2=O)CCC3)noc1-c1ccc(F)cc1 9450697 HTVFLXFLVXLGPE-UHFFFAOYSA-N 366.352 1.979 30 40 FDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1 5267455 MMCNRIZZJMJDFY-PJHBIWMESA-N 353.469 1.374 30 40 FDEB COc1ccc(/C=N/N=C(\N)C(=N)N/N=C/c2ccc(OC)cc2)cc1 1678843 JOTHQBVZJPFMIH-XHQRYOPUSA-N 352.398 1.996 30 40 FDEB CC(C)[C@@](C)(C#N)NC(=O)CN1C(=O)N[C@](C)(c2ccccc2F)C1=O 58185238 IVVDOEVTBGNAIO-QZTJIDSGSA-N 360.389 1.647 30 40 FDEB C[C@H]1C[C@@H](C)CN(C(=O)CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)C1 12600428 ZHSATRWVCVYCDX-MNVSYLFESA-N 368.437 1.830 30 40 FDEB COCCCn1/c(=N/C(C)=O)c(C#N)cc2c(=O)n3cccc(C)c3nc21 8617861 PNXHMGMTACKGTL-HEHNFIMWSA-N 365.393 1.313 30 40 FDEB N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 9487619 WQXHAVTUEONYMW-AMHNQIPVSA-N 369.855 1.855 30 40 FDEB N#C[C@H]1C(=O)N=C(N2CCN(c3ccc(F)cc3)CC2)NC12CCCC2 14608385 NSUGTVLTSFOFFZ-INIZCTEOSA-N 355.417 1.886 30 40 FDEB N#Cc1nc(C2CC2)oc1N1CCN(CC(=O)NCc2ccco2)CC1 29241666 SPUFUUNPDIPBIH-UHFFFAOYSA-N 355.398 1.455 30 40 FDEB COc1ccc([C@H]2[C@]3(C#N)C(OC)(OC)N=C(N)[C@@]23C#N)c(OC)c1OC 103010514 SHZCIZDFORDIAJ-OIISXLGYSA-N 372.381 1.147 30 40 FDEB N#Cc1cc([N+](=O)[O-])cn(CC(=O)N2CCCc3cccc(F)c32)c1=O 12777292 KSBUVVJWPVLQNR-UHFFFAOYSA-N 356.313 1.747 30 40 FDEB COC(=O)c1cccc(C#Cc2cccc(NC(=O)NOCC(N)=O)c2)c1 95460869 SVNQXKFEOWTJOY-UHFFFAOYSA-N 367.361 1.411 30 40 FDEB Cc1cc(C)n(CC(=O)N2CCN(c3ccccc3)CC2)c(=O)c1C#N 409412304 HGGGNXPXFZQXKP-UHFFFAOYSA-N 350.422 1.686 30 40 FDEB CC1(C)OB(c2cc(F)ccc2S(=O)(=O)N2CCOCC2)OC1(C)C 514282023 PWGOOLYXPFZWSJ-UHFFFAOYSA-N 371.239 1.146 30 40 FDEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CN 36399330 GKIIPELRVUJWDO-VWUMJDOOSA-N 361.482 1.748 30 40 FDEB CC1(C)OB([C@@H]2CCN(C(=O)N3CCN(C4CC4)[C@H](C#N)C3)C2)OC1(C)C 1776007527 JRFRHDQUAKKKLK-GDBMZVCRSA-N 374.294 1.947 30 40 FDEB N#Cc1ccc(CNC(=O)c2cc(N3CCOCC3)ncn2)cc1Cl 601557130 CAMIAEXYUTVJJC-UHFFFAOYSA-N 357.801 1.768 30 40 FDEB CCN1CCN(CC#CCOC2CCN(c3cc(C)ncn3)CC2)CC1 1889082739 LYVMHWOQPGUNOF-UHFFFAOYSA-N 357.502 1.411 30 40 FDEB CCOP(=O)(OCC)/C(=N/OC(=O)c1cccc([N+](=O)[O-])c1)C(N)=O 1905732 BHOKZWKKQYRHFG-NTCAYCPXSA-N 373.258 1.817 30 40 FDEB COc1ccc(S(N)(=O)=O)cc1C(=O)OCc1cc(C#N)ccc1F 11288163 RSJONQFZTPXHJA-UHFFFAOYSA-N 364.354 1.710 30 40 FDEB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N/N=C/c1ccc[nH]1 5659637 INLPASPFVILPQP-LICLKQGHSA-N 365.484 1.894 30 40 FDEB Nc1nn2c(=O)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc2[nH]1 103781463 NSYAXLPEDGGJQI-UHFFFAOYSA-N 369.147 1.925 30 40 FDEB COCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCOCC1 2302663 YZPABVWFHWHCBE-CQSZACIVSA-N 369.425 1.226 30 40 FDEB CCn1c(N/N=C/c2c(F)cccc2Cl)nc2c1c(=O)[nH]c(=O)n2C 5209261 WKHJCGYXQWCXRR-CNHKJKLMSA-N 364.768 1.682 30 40 FDEB N#Cc1nccnc1O[C@H]1CCCN(C(=O)[C@@H]2Cc3ccccc3CO2)C1 225488112 KRSBUOKICOJQOX-WMZOPIPTSA-N 364.405 1.860 30 40 FDEB COc1cc(/C=N/NC(N)=S)cc(I)c1OC 13747691 RVPGTNHRMDZSAI-WLRTZDKTSA-N 365.196 1.476 30 40 FDEB C=CCN1C(=O)[C@]2(N[C@H](CC(C)C)[C@@H]3C(=O)N(C)C(=O)[C@H]32)c2ccccc21 15319098 QIDWEBHGJLGEGZ-IOFRSVQKSA-N 367.449 1.663 30 40 FDEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 101301112 GFNBEBOPNBBWHI-NZQCTYEBSA-N 374.871 1.588 30 40 FDEB N#Cc1ccc(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)cc1 3434899 AVGPDLXQMMQPJM-UHFFFAOYSA-N 363.329 1.336 30 40 FDEB COc1ccc(-n2nc(C#N)c(N3CCN(c4ccccn4)CC3)n2)cc1 8694296 OVZFNOASMTVCQT-UHFFFAOYSA-N 361.409 1.869 30 40 FDEB N#Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)c1 7805102 MPMIFESEIXZIAF-UHFFFAOYSA-N 361.448 1.766 30 40 FDEB COC(=O)C(C(=O)CSc1nnnn1C1CC1)=C1Nc2ccccc2N1 16374905 VLFAJBASEZSMNQ-UHFFFAOYSA-N 372.410 1.591 30 40 FDEB COc1cc(/C=N/NC(N)=S)ccc1OCc1ccc([N+](=O)[O-])cn1 6414248 JALDJXHKENRRMS-CNHKJKLMSA-N 361.383 1.745 30 40 FDEB N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 101300542 NEIDVMYZTQKEHG-AAGTZJIKSA-N 353.400 1.341 30 40 FDEB Cn1c(Sc2ncc(-c3ccc(F)cc3)[nH]2)c(C#N)c(=O)n(C)c1=O 12532412 SAOKOFXYFDBNOP-UHFFFAOYSA-N 357.370 1.636 30 40 FDEB C=CCN1C(=O)/C(=C/NNC(=S)Nc2ccccc2)C(=O)N=C1S 9108701 MEZAICSGXAKGAW-PKNBQFBNSA-N 361.452 1.202 30 40 FDEB COC(=O)COc1cccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c1 20233536 SRJUIMJGCJWGCU-WOJGMQOQSA-N 362.407 1.859 30 40 FDEB N#CCCN(CCC#N)C(=O)CN1CCC(C(=O)NCc2ccco2)CC1 58200963 GYAJTHHVFHDZQF-UHFFFAOYSA-N 371.441 1.264 30 40 FDEB C=CCSc1nc2sc3c(c2c(=O)n1N)CCN(C(=O)OCC)C3 2181025 UQVLBFGKBAXGCH-UHFFFAOYSA-N 366.468 1.965 30 40 FDEB N#C[C@]1(C(=O)O)[C@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccccc1 242687924 VAPVFMKTNSXPFG-NUJGCVRESA-N 371.370 1.950 30 40 FDEB NC(=S)N/N=C\c1cccc(CC(O)(C(F)(F)F)C(F)(F)F)n1 5160649 AZHYJALZUFPGFK-IPKBDRFQSA-N 360.283 1.647 30 40 FDEB N#Cc1cnc(N2CCN(c3cc(-n4cccn4)ncn3)CC2)c(Cl)c1 1889146264 XUSSYRYDOBFBCP-UHFFFAOYSA-N 366.816 1.909 30 40 FDEB CNC(=O)NC(=O)CNc1cccc(C#Cc2cccc(C(=O)OC)c2)c1 30588189 QJFFXRWCCLAIDA-UHFFFAOYSA-N 365.389 1.741 30 40 FDEB C=CCc1ccc(OC[C@H](O)CN2C(=O)N[C@](C)(CC)C2=O)c(OC)c1 24091116 MMONFEQQLUXJHA-AUUYWEPGSA-N 362.426 1.884 30 40 FDEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@]1(O)CC[C@@H]2C(=O)CO 118927378 IHZNUELTEHEUJT-GQENOEBFSA-N 362.466 1.783 30 40 FDEB O=C1NC(=S)NC(=O)C1=CN=C(Nc1ccccc1)Nc1ccccc1 5336605 BYFOEIJVXRWUAX-UHFFFAOYSA-N 365.418 1.981 30 40 FDEB C=CCN1C(=O)/C(=C/c2ccccc2OCC(=O)OC)C(=O)NC1=S 408901829 HOZPHDOXKNYVSN-FMIVXFBMSA-N 360.391 1.051 30 40 FDEB CC(C)(C)C1=CCN(CC(O)=N/C(O)=N/[C@@H]2CCS(=O)(=O)C2)CC1 328889595 QSPBWETZGGUDSC-CYBMUJFWSA-N 357.476 1.722 30 40 FDEB Cc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 225667599 WULAHSGCNHNZAB-ZQIUZPCESA-N 353.440 1.968 30 40 FDEB COc1ccc(N/C(N)=N/c2nc(-c3ccncc3)cc(=O)[nH]2)c(OC)c1 95100179 XWQUCFOGNJJHID-UHFFFAOYSA-N 366.381 1.907 30 40 FDEB C#CCOc1ccc(OC)cc1/C=N/N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 101021700 KNFWYKDPHJFCKV-LEFTUZDWSA-N 350.374 1.848 30 40 FDEB CCOC(=O)c1nn(-c2cccc(OC)c2)c2nc(CC)c(C#N)c(=O)n12 1016875 PXLFFMUIDMSQQS-UHFFFAOYSA-N 367.365 1.500 30 40 FDEB C#CCN(Cc1ccco1)C(=O)c1ccc(S(=O)(=O)N(C)OC)cc1 58007815 WGKVOIMUHRTVBM-UHFFFAOYSA-N 362.407 1.737 30 40 FDEB O=C(C[C@H]1S/C(=N\C[C@H]2CCCO2)NC1=O)NCCc1ccccc1 8516743 XXCBTFYWGKKZTM-HUUCEWRRSA-N 361.467 1.502 30 40 FDEB C#CCNS(=O)(=O)c1cccc(C(=O)OCc2ccc(C#N)cc2)c1 6590193 YGGUUBZMKWEVBN-UHFFFAOYSA-N 354.387 1.827 30 40 FDEB COc1ccc(N2/C(=N/C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 96286702 NAFDKXQTFKMFDO-XJFZTKQQSA-N 368.480 1.953 30 40 FDEB C/C(=N/NC(=N)N)c1ccc(Oc2ccc(/C(C)=N\NC(=N)N)cc2)cc1 17431003 IYZZCNSHNSLCKV-CBSQCECLSA-N 366.429 1.893 30 40 FDEB C=CCNC(=O)C1CCN(S(=O)(=O)c2cc(C)ccc2OC)CC1 4997858 FEZFMBQKGAAJFO-UHFFFAOYSA-N 352.456 1.707 30 40 FDEB CCOc1ccc(N(CCC#N)C(=O)CN2CCN(C(C)=O)CC2)cc1 36020575 UIVHEEFQJHPTKJ-UHFFFAOYSA-N 358.442 1.496 30 40 FDEB CC(C)CCn1c(N/N=C/c2cccc(O)c2)nc2c1c(=O)[nH]c(=O)n2C 4812819 ZNSYKYSGMCLFFF-VXLYETTFSA-N 370.413 1.621 30 40 FDEB Cc1nn(CC(=O)NCCCN(C)c2ccccc2)c(=O)c(C#N)c1C 7104347 HFADLDGSNCINJC-UHFFFAOYSA-N 353.426 1.375 30 40 FDEB Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc4c(c3)OCO4)[C@]2(N)C#N)cc1 242437302 BXPYWLHBBXMGKN-KZNAEPCWSA-N 356.403 1.885 30 40 FDEB C=CCn1c(SCC(=O)NCCOC)nc2c([nH]c3ccccc32)c1=O 5106718 UWAAHYHPUCHFDZ-UHFFFAOYSA-N 372.450 1.919 30 40 FDEB CCn1cc(C#N)c(=O)n(CC(=O)N(C)Cc2ccc(Cl)cc2)c1=O 8754700 BLICCMHNRUVSNA-UHFFFAOYSA-N 360.801 1.214 30 40 FDEB COCCn1c(SC/C(O)=N/c2ncn[nH]2)nc2ccsc2c1=O 33175270 FPLUKVLBLXRYAV-UHFFFAOYSA-N 366.428 1.603 30 40 FDEB COc1ccc(CCNC(=O)NCCNc2ccc(C#N)cn2)cc1OC 31794147 UZQMFIIFPTZACU-UHFFFAOYSA-N 369.425 1.924 30 40 FDEB CC(=O)N1c2ccc(C(=O)Cn3nc(C)c(C)c(C#N)c3=O)cc2C[C@@H]1C 24828767 LCXDEUWPZNUSSM-NSHDSACASA-N 364.405 1.912 30 40 FDEB CCCCCCCn1c(SCC(=O)O)nc2c1c(=O)[nH]c(=O)n2C 8396624 MXLJZBKRPAFYCB-UHFFFAOYSA-N 354.432 1.570 30 40 FDEB C#CCN1CCC(C(=O)NCc2ccc(-n3nc(C)cc3C)nc2)CC1 48262694 ZEIAWMISHGMWAP-UHFFFAOYSA-N 351.454 1.846 30 40 FDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 5322492 SURXTEWHRCUHEE-ZLIJKUNISA-N 354.409 1.037 30 40 FDEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2ccncc2)cc1 8743550 UGLGTOTUZQEZFK-MRXNPFEDSA-N 354.362 1.661 30 40 FDEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(C(=O)OC)cc1 409124992 IKRWCRPLTNGEMQ-AWEZNQCLSA-N 357.362 1.937 30 40 FDEB O=C(C[C@@H]1NC(N/N=C/c2ccccc2O)=NC1=O)Nc1ccccc1F 71281421 RXXHRICWDHNFLH-ANKPHQHTSA-N 369.356 1.338 30 40 FDEB N#Cc1ccc2nc(CO[C@H]3CN(C(=O)C4CCOCC4)C[C@H]3F)[nH]c2c1 96112059 WGHUDUJDEYERGV-PBHICJAKSA-N 372.400 1.927 30 40 FDEB biogenic,in-vitro CC(=O)NC(=O)c1cc2cc(Br)ccc2o/c1=N\OC(C)=O 1775969026 TXDKGVUJSJZINQ-VKAVYKQESA-N 367.155 1.850 30 40 FDEB C[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)OCC(=O)NC1(C#N)CCCC1 32945483 HYMCEOQHPVIWJQ-BOLDSZDNSA-N 369.421 1.700 30 40 FDEB C=CCN1/C(=N\C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 101225039 HTTYIMQAUVHCCW-QLXQBBHQSA-N 366.464 1.348 30 40 FDEB CCOC(=O)[C@H]1CCCN(S(=O)(=O)Cc2cc(C#N)ccc2F)C1 89983586 MFRKVLXXWNBHDI-ZDUSSCGKSA-N 354.403 1.802 30 40 FDEB CS/C(=N/S(=O)(=O)c1cccs1)NCCCN1CCOCC1 25336519 VRTZIXLYCPVLBO-UHFFFAOYSA-N 363.530 1.468 30 40 FDEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1)[C@H]1CCCO1 105347726 PJVZAXWVYKIPBD-HQVAUNSKSA-N 366.464 1.467 30 40 FDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(C)=O)c1 5340871 QAPNDUMWKBSUFK-PSVJWRSCSA-N 352.437 1.511 30 40 FDEB COc1ccc(C)cc1N1/C(=N/C(C)=O)S[C@H]2CS(=O)(=O)C[C@H]21 5488425 FYIACTOMVWBYFA-OBWZAWMFSA-N 354.453 1.625 30 40 FDEB CCNC(=O)COc1ccc(/C=N/NC(=S)NC(C)C)cc1OC 7040563 YCDNLPMWNZSEJL-GIJQJNRQSA-N 352.460 1.417 30 40 FDEB O=C(C[C@@H]1NC(N/N=C/c2ccc(O)cc2)=NC1=O)Nc1ccccc1F 71283076 FEXRUZXLVTYVNB-VYXQJKENSA-N 369.356 1.338 30 40 FDEB COc1ccc(S(=O)(=O)N=C2NCN(CCC(C)C)CN2)cc1OC 40386979 RCAVXWYFAQBGMZ-UHFFFAOYSA-N 370.475 1.204 30 40 FDEB N#Cc1nccnc1O[C@H]1CCCN(C(=O)c2noc3c2CCCC3)C1 225485913 LVGULYFSFCUWHL-LBPRGKRZSA-N 353.382 1.899 30 40 FDEB COc1ccc(-c2nnc(Cn3c(=O)c(C#N)cn(C4CC4)c3=O)o2)cc1 31458317 NZWIFBLDMSNCPW-UHFFFAOYSA-N 365.349 1.323 30 40 FDEB COC(=O)[C@]1(O)C(C(C)=O)=C(O)C(=O)N1c1ccc(Br)cc1 1413391 KWNOHGSMRPPVML-CQSZACIVSA-N 370.155 1.058 30 40 FDEB C=CCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CCCC1 8964045 XRYMWWYPYCULCH-GOSISDBHSA-N 356.470 1.234 30 40 FDEB CCOC(=O)/C(=N\Nc1ccc(F)cc1)c1nc(N)c(C#N)c(N)c1C#N 29763362 BILCAVWFRXMSRU-MYYYXRDXSA-N 367.344 1.508 30 40 FDEB O=C(O)CCNS(=O)(=O)c1ccc(C(=O)/C=C/c2cccnc2)cc1 23987839 YGTUAIWSSOTXMW-FPYGCLRLSA-N 360.391 1.731 30 40 FDEB CCN1CCC[C@@H]1CN(CCN(C)C)S(=O)(=O)c1cccc(C#N)c1 58210352 BKDHMMOMMWUYGG-QGZVFWFLSA-N 364.515 1.595 30 40 FDEB C=CCNC(=O)NC(=O)COc1ccc(I)cc1 8849611 VGXBJPRKVNMREI-UHFFFAOYSA-N 360.151 1.682 30 40 FDEB CC(C)=NN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C)cc1C 575425218 RIFPQLTUEDDQQZ-AWEZNQCLSA-N 358.485 1.877 30 40 FDEB CNS(=O)(=O)C[C@@H]1CCCN(C(=O)NCc2ccc(C#N)c(F)c2)C1 585123318 NYLJFTWCCOWSIV-CYBMUJFWSA-N 368.434 1.168 30 40 FDEB CN(C(=O)c1cncc(Br)c1)C1CN(c2nccnc2C#N)C1 1776001765 KIHHGHKUZDKWFE-UHFFFAOYSA-N 373.214 1.467 30 40 FDEB COC(=O)C(=O)[C@@H](C(=O)C=C(C)C)C(=O)C(=O)Nc1cccc(C(C)=O)c1 102942775 FZRZDRPTHIRIJC-HNNXBMFYSA-N 373.361 1.290 30 40 FDEB Cc1ccc(-c2ccc(=O)n(CC(=O)N(CCC#N)CCC#N)n2)s1 58283040 QNEWBRYKABOZRF-UHFFFAOYSA-N 355.423 1.936 30 40 FDEB COC(=O)[C@@H](CC(C)C)NC(=O)COCC(=O)Nc1ccc(C#N)cc1 6049604 RTICLYZSCVGEGT-OAHLLOKOSA-N 361.398 1.217 30 40 FDEB C[C@H](OC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)Nc1cccc(C#N)c1 5183550 LSPSIGVXESJHGN-NSHDSACASA-N 362.345 1.979 30 40 FDEB C=CCNC(=O)NC(=O)COC(=O)COc1ccc(Br)cc1 5989921 UQXJVYYRJJAGKX-UHFFFAOYSA-N 371.187 1.383 30 40 FDEB COc1ccc(N=C[C@@H]2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)nn1 408535706 OMULXJZCPRZVOW-LLVKDONJSA-N 373.756 1.740 30 40 FDEB COC[C@@]1(C(N)=O)CCCN1Cc1cc(C#N)ccc1Br 591646246 KXIBYAMRESZQKO-OAHLLOKOSA-N 352.232 1.787 30 40 FDEB CC1=C(NN=C2C(=O)N(C)C(=O)N(C)C2=O)C(=O)[C@H](c2ccccc2)[C@@H]1C 1554504466 XVOMIFSACDTWRP-MFKMUULPSA-N 368.393 1.259 30 40 FDEB Cc1noc(C)c1CCC(=O)N1CCC[C@@H](Oc2nccnc2C#N)C1 225480106 WLDNXUGKVTWACQ-CQSZACIVSA-N 355.398 1.956 30 40 FDEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 101317375 DEPOTKSHTJPHDF-AZNAFKMUSA-N 374.871 1.588 30 40 FDEB N#Cc1nc(-c2ccco2)oc1N1CCN(CC(=O)N2CCCCC2)CC1 32777901 FSDHYGAXQGDAJY-UHFFFAOYSA-N 369.425 1.941 30 40 FDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@H]1COc2ccccc2O1 12877317 OXVPBTCEEZEUMK-AWEZNQCLSA-N 367.405 1.752 30 40 FDEB N#C/C(C(N)=O)=c1\s/c(=C/c2ccc(F)cc2)c(=O)n1-c1ccccc1 5244452 SUKCCIUPVODQJR-LJZWSXQMSA-N 365.389 1.026 30 40 FDEB CC(C)[C@@](C)(C#N)NC(=O)CN1C(=O)N[C@]2(CCCc3sccc32)C1=O 5679810 NNRPGNAVSQPIRZ-MSOLQXFVSA-N 374.466 1.886 30 40 FDEB Cc1ccc(S(=O)(=O)/N=C(\O)COc2cccc(C(N)=O)c2)s1 84205662 RIVVRTSVCPXIDC-UHFFFAOYSA-N 354.409 1.880 30 40 FDEB C[C@H]1CN(S(=O)(=O)CCNc2ccc([N+](=O)[O-])cc2C#N)C[C@H](C)O1 40091244 SFFJAERJFXVOHL-RYUDHWBXSA-N 368.415 1.317 30 40 FDEB CC(C)(C)OC(=O)NCCNC(=O)[C@@H]1CCCN(c2ccc(C#N)cn2)C1 57858042 PIIQICUKKMXAQE-OAHLLOKOSA-N 373.457 1.811 30 40 FDEB C=CCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(F)cc1)C1=C(COC1=O)N2 4496001 JIECGBGYJMZKKM-GFCCVEGCSA-N 355.325 1.230 30 40 FDEB COc1ccccc1CN1/C(=N/C(C)=O)S[C@@H]2CS(=O)(=O)C[C@@H]21 18228668 BNADJTHTARTUAO-NCJNIDAQSA-N 354.453 1.312 30 40 FDEB CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(C#N)cc2)NC(=O)N1C1CC1 8262971 HEINNBLGGMGJAN-GOSISDBHSA-N 366.421 1.920 30 40 FDEB N#Cc1ccccc1NC(=O)C(=O)NCC1CCN(c2ccncc2)CC1 70895756 UVNZWMCIIDFRQN-UHFFFAOYSA-N 363.421 1.925 30 40 FDEB C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO 77291951 XGRPDOONUXQWRT-FZPGBCFJSA-N 360.450 1.846 30 40 FDEB biogenic,in-vitro C=CCN1CCN(C(=O)[C@@H]2CN(C)[C@H]3c4cc(F)ccc4OC[C@@H]23)CC1 1772595608 HNYAYVBNKPIQRP-AOIWGVFYSA-N 359.445 1.767 30 40 FDEB Cc1ccc(S(=O)(=O)N(C)S(=O)(=O)c2ccc(C#N)cc2)cc1 3504170 JKHXEXJEUUACGT-UHFFFAOYSA-N 350.421 1.876 30 40 FDEB CN1CCN(c2ncc3c(n2)CC[C@H](NCc2cccc(C#N)c2)C3)CC1 306123692 ATZYCWUQXUUEAP-IBGZPJMESA-N 362.481 1.747 30 40 FDEB COc1ccc(S(=O)(=O)N=C2NCN(Cc3ccc(C)cc3)CN2)cc1 40387126 KSTWYQQJFKIORD-UHFFFAOYSA-N 374.466 1.658 30 40 FDEB COc1ccccc1N1CCN(C2=NC(=O)[C@@H](C#N)C3(CCCC3)N2)CC1 95483272 VSOVFZYQBNNPCV-OAHLLOKOSA-N 367.453 1.756 30 40 FDEB Cc1nn(CCC#N)c(C)c1CCC(=O)NCCc1cccc(C(N)=O)c1 58278255 HWSRUALYQOAIHG-UHFFFAOYSA-N 367.453 1.804 30 40 FDEB CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@H]1[C@@H](N(C)C)[C@@H](O)[C@]2(C)[C@]12CO2 5461325 OUZMXLBDQGEHAL-DSEYRMEUSA-N 351.443 1.123 30 40 FDEB COc1ccc(CCN/C(N)=N\S(=O)(=O)c2ccc(OC)cc2)cc1 13116693 SJHYVESYWMPNDX-UHFFFAOYSA-N 363.439 1.540 30 40 FDEB C=CCn1c(S[C@@H]2CCCCNC2=O)nnc1[C@@H]1CCS(=O)(=O)C1 22283478 HGTIXXGTJZOANH-VXGBXAGGSA-N 370.500 1.127 30 40 FDEB Cc1ccc(C)c(N2/C(=N\C(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 101312979 GEGKGZCQCLYEDQ-GGNAOWBESA-N 363.464 1.819 30 40 FDEB CC(=O)N1CCC(=NOC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1 408611568 TXVXYWFDAWFPKD-UHFFFAOYSA-N 350.287 1.658 30 40 FDEB C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\C)C[C@H](OC(=O)/C(C)=C/CO)[C@H]12 257574657 VSSKJOWJRGBTGI-LRPPMIPYSA-N 362.422 1.984 30 40 FDEB biogenic,in-vitro CN1C[C@@H](COc2ccc(C#N)cn2)CC12CN(C(=O)c1ccoc1)C2 585093772 FJHRKMACIQNYLV-HNNXBMFYSA-N 352.394 1.772 30 40 FDEB C/C(CCn1nc(O)ccc1=O)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 17196473 BIPFPNMXWSKNLN-DHDCSXOGSA-N 362.302 1.643 30 40 FDEB O=C(O)C[C@H]1S/C(=N/N=C\c2cccc(Br)c2)NC1=O 5427965 IOACTLFRMUOGPE-WFNNLQEBSA-N 356.201 1.845 30 40 FDEB N#Cc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H](CC4)[C@@H]3C2=O)c([N+](=O)[O-])c1 4565039 FZBYXJYYJAGPKD-GCMOPLFSSA-N 350.334 1.998 30 40 FDEB N#Cc1nccnc1O[C@H]1CCCN(C(=O)c2cc3n(n2)CCCO3)C1 225487889 FEAMVJUVUMKSFR-LBPRGKRZSA-N 354.370 1.011 30 40 FDEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@H]2c1cccc(OC)c1OC 6819989 JCMCWRLKMVFZDA-RSAASHCRSA-N 373.405 1.960 30 40 FDEB N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl 101299220 ONAPRZMAZYXQKB-OXLCNLPBSA-N 369.855 1.855 30 40 FDEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C\c1cc([N+](=O)[O-])ccc1O 100201962 SKYKGDXCMYRMOX-LSTQXCIKSA-N 353.334 1.687 30 40 FDEB Cc1cc(C)nc([C@H](C#N)C(=O)Cc2csc(N3CCNC3=O)n2)n1 76320167 QRIRJQXWRVYCJA-GFCCVEGCSA-N 356.411 1.499 30 40 FDEB COc1ccccc1C(=O)NCC(=O)OCC(=O)N[C@@](C)(C#N)C(C)C 7238268 ZXSKESMHQLSITK-SFHVURJKSA-N 361.398 1.023 30 40 FDEB COC(=O)c1cc(C(=O)N2CCN(c3cccc(F)c3C#N)CC2)ccn1 79045946 SIYUCHFTBPXZDH-UHFFFAOYSA-N 368.368 1.841 30 40 FDEB C=CCn1c(NCCCn2nc(C)cc2C)nc2c(C)nn(C)c2c1=O 32652747 BTABSVYYXPMTIB-UHFFFAOYSA-N 355.446 1.940 30 40 FDEB Cc1nn(CCS(=O)(=O)c2ccc(Cl)cc2)c(=O)c(C#N)c1C 29889623 KFBXZNXTUBDGQT-UHFFFAOYSA-N 351.815 1.859 30 40 FDEB CS(=O)(=O)N(CC(=O)N1CCc2ccccc21)c1cccc(C#N)c1 23617099 MTMQUADETRQGFC-UHFFFAOYSA-N 355.419 1.914 30 40 FDEB CCOC(=O)NC(=O)/C(=C\Nc1cc([N+](=O)[O-])ccc1OC)C(C)=O 17118212 GCMMQZVDNLTMTJ-FLIBITNWSA-N 351.315 1.761 30 40 FDEB C=CCNC(=O)c1cccc(S(=O)(=O)N2CCC[C@@](C)(C(=O)O)C2)c1 97165182 VBWYZFKOHKOMKB-QGZVFWFLSA-N 366.439 1.478 30 40 FDEB C=CCn1c(=C(C#N)C#N)s/c(=C/c2ccc(Br)cc2)c1=O 35387495 KCKSHLHRPNRSCT-RIYZIHGNSA-N 372.247 1.885 30 40 FDEB COc1ccc(S(=O)(=O)N=C2NCN([C@H]3CCCC[C@H]3C)CN2)cc1 40387100 ZEDXQWDVOMQCEK-CJNGLKHVSA-N 366.487 1.728 30 40 FDEB C=CCn1c(SCC(=O)NC(=O)NC2CC2)nc2ccsc2c1=O 12639162 YECRWJGSWAZIEF-UHFFFAOYSA-N 364.452 1.724 30 40 FDEB COC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N/C=C/C(=O)C(F)(F)F 4864126 XVMFFCUEHWPHFA-UZPJXDOOSA-N 372.343 1.510 30 40 FDEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@H]2c1ccc([N+](=O)[O-])o1 4549167 GONFSRLXWBVSEF-LBPRGKRZSA-N 372.337 1.765 30 40 FDEB C=CCNC(=O)Cn1nc(C)c2cnn(-c3cccc(Cl)c3)c2c1=O 13970708 ONXINJALSGHJKQ-UHFFFAOYSA-N 357.801 1.846 30 40 FDEB CCCN(C)c1nccn2c(=O)n(CC(=O)Nc3ccc(C#N)cc3)nc12 49400373 ISUPPFVEBGCGRN-UHFFFAOYSA-N 365.397 1.248 30 40 FDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 17885103 HBKOIPNJBDGDQW-XKJOCENUSA-N 358.872 1.957 30 40 FDEB N#Cc1cn(C2CC2)c(=O)n(C[C@H](O)c2ccccc2C(F)(F)F)c1=O 58171998 JQCKPDCFNOVBEQ-AWEZNQCLSA-N 365.311 1.969 30 40 FDEB O=S(=O)(Cc1cc(-c2ccccc2)no1)/N=C(\O)[C@H]1COCCO1 58111182 KEKYJRZWTVUBSD-CQSZACIVSA-N 352.368 1.543 30 40 FDEB COc1cc(/C=N/n2c(=O)[nH]c3ccccc3c2=O)ccc1OCC(=O)O 6651119 LTNHQKZIPBZBID-DJKKODMXSA-N 369.333 1.044 30 40 FDEB C#CCOc1ccc([N+](=O)[O-])cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409410122 ZDLRYLKOHHEWFW-MWDDYTRKSA-N 365.345 1.748 30 40 FDEB C=CCN[C@@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1cc(C)c(OC)cc1C 19821071 QGLRDPVLCXBVAT-CJNGLKHVSA-N 373.496 1.027 30 40 FDEB COCCN1CCN(c2nc3c(c(C#N)c2C#N)CCCCCC3)CC1=O 619487656 AYTDNTGYCFRVMC-UHFFFAOYSA-N 367.453 1.779 30 40 FDEB CN(C(=O)c1nc2ccccc2s1)C1CN(c2nccnc2C#N)C1 1775973705 QVXAPALFBAQFKO-UHFFFAOYSA-N 350.407 1.919 30 40 FDEB CN(C)C(=O)COCC[C@H]1CO[C@H]2CN(C(=O)c3cccc(C#N)c3)C[C@@H]12 585094035 BXYHYKWVHFVMNU-BZSNNMDCSA-N 371.437 1.140 30 40 FDEB C=CCNC(=O)CN1CC[C@@]2(CCC1=O)NC(=O)c1cc(C)ccc1O2 19218817 RCVIMDXXZUNCAH-IBGZPJMESA-N 357.410 1.128 30 40 FDEB CC(=O)N1CCN(CC#CCOC2CCN(c3ncccc3F)CC2)CC1 1889116604 XSVVBAQRGPNWFT-UHFFFAOYSA-N 374.460 1.374 30 40 FDEB CN(C)S(=O)(=O)c1cccc(NC(=O)COc2cccc(C#N)c2)c1 6401691 GPTDTUDDVZWAIS-UHFFFAOYSA-N 359.407 1.826 30 40 FDEB CC(C)[C@](C)(C#N)NC(=O)CN1C(=O)N[C@@](C)(c2ccc(F)cc2)C1=O 14137157 DBDCCRWMZWSJNS-ROUUACIJSA-N 360.389 1.647 30 40 FDEB C#CCOC(=O)c1cc(NC(=O)C(F)(F)F)ccc1N1CCOCC1 226278385 YADWFQOGBYGOIQ-UHFFFAOYSA-N 356.300 1.814 30 40 FDEB C=C1C(=O)O[C@@H]2/C=C(\C)C[C@H](O)/C=C(\C)C[C@@H](OC(=O)/C(=C\C)CO)[C@H]12 253399815 JZJVLLYTTWUPBF-ZCLLMPMSSA-N 362.422 1.982 30 40 FDEB biogenic,in-vitro CN(C)C(=O)COCc1cncc2c1CCN(C(=O)C1(C#N)CCCC1)C2 1565553378 WKOZVSMWSQRFND-UHFFFAOYSA-N 370.453 1.655 30 40 FDEB Cc1csc([C@H](C#N)C(=O)CSc2nnnn2C[C@@H]2CCCO2)n1 9481107 IPTAMBMTBZIVFS-WDEREUQCSA-N 364.456 1.586 30 40 FDEB C[C@@H](Oc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1)C(=O)O 409345553 MBMKEKOFEARGLZ-LLVKDONJSA-N 353.334 1.836 30 40 FDEB C#CCOCC1CCN(C(=O)CCn2cnc3ccccc3c2=O)CC1 49028813 NTBBURDWCLEOOQ-UHFFFAOYSA-N 353.422 1.675 30 40 FDEB COc1ccc(CCN2/C(=N\C(C)=O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 101302843 CMJQRWSAPIUJLT-LKGOISKRSA-N 368.480 1.355 30 40 FDEB CCN(/N=C/c1cc(Br)ccc1F)c1cc(=O)n(C)c(=O)[nH]1 4703196 IUMAGQKCAOKHLZ-CAOOACKPSA-N 369.194 1.836 30 40 FDEB COc1ccccc1CN1/C(=N/C(C)=O)S[C@@H]2CS(=O)(=O)C[C@H]21 9510926 BNADJTHTARTUAO-NEXNNHMCSA-N 354.453 1.312 30 40 FDEB Cn1nc(C/C(O)=N/c2nc([C@@H]3CCCO3)n[nH]2)c2ccccc2c1=O 95478577 IMWNXFHYVTVSIO-ZDUSSCGKSA-N 354.370 1.734 30 40 FDEB CCCn1c(N/N=C\c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C 33335086 KQKOTDDTYKBMQG-MFOYZWKCSA-N 371.357 1.188 30 40 FDEB C#CCCN1CCN(C(=O)CCN2C(=O)[C@@H](C)Oc3ccccc32)CC1 58181123 STKUMDLMMHJZEV-MRXNPFEDSA-N 355.438 1.358 30 40 FDEB CC1=C(C(=O)O)N2C(=O)C(=N/C(O)=C(/N)c3ccc(O)cc3)[C@H]2SC1 1560410050 XXTXDLNJKFGTQR-PSPBQSKGSA-N 361.379 1.250 30 40 FDEB COC(=O)/C=C1/S/C(=N\C(=N)N2CCOCC2)N(c2ccccc2)C1=O 1740816896 ZWRQSMNHZIXPMD-WHUZXQJUSA-N 374.422 1.446 30 40 FDEB C=CCn1c(=O)c2c(nc3n2CCCN3c2ccccc2OC)n(C)c1=O 5084193 PWZHEPBHCOMUSI-UHFFFAOYSA-N 367.409 1.633 30 40 FDEB COC1(OC)N=C(N)[C@@]2(C#N)[C@H](c3cc([N+](=O)[O-])ccc3Cl)[C@]12C#N 100168659 KIBRMZOKICFEAU-YUTCNCBUSA-N 361.745 1.683 30 40 FDEB COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CC(OC)OC)cc1OC 813464 YUORQLRKGOAZJN-MRXNPFEDSA-N 365.382 1.607 30 40 FDEB N#Cc1cc(C#N)c(SCC(=O)Nc2ccc3c(c2)OCO3)nc1N 21424392 DADYUNPMXZNHNZ-UHFFFAOYSA-N 353.363 1.867 30 40 FDEB CC[C@H](C(=O)c1ccccc1)[C@@]1(C(=O)OC)N=C(S)NC(=O)[C@H]1C#N 6002679 XJWNYYSLGXQPCF-PSTGCABASA-N 359.407 1.363 30 40 FDEB C=C1C(=O)[C@@]23C[C@H]1CC[C@H]2[C@]12CO[C@@H](O)[C@@H]1C(C)(C)[C@@H](O)C[C@@H]2OC3=O 104183900 MQOJPNKACWKUGI-JSFQOOKISA-N 362.422 1.195 30 40 FDEB C=CCn1c(=C(C#N)C#N)s/c(=C/c2ccc(OC(F)F)cc2)c1=O 33746236 MOVOXHLOUJDNAZ-RIYZIHGNSA-N 359.357 1.724 30 40 FDEB O=C(NC1CC1)c1ccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1 2959474 SCTQZTSMVWCOAN-OLZOCXBDSA-N 351.453 1.068 30 40 FDEB COc1ccccc1N1/C(=N\C(=O)CC#N)S[C@H]2CS(=O)(=O)C[C@H]21 101306977 IRLUFYKFCQQDHY-OIHRWXRTSA-N 365.436 1.210 30 40 FDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2 5303597 AQPMZZQHBSDRCL-YXBRMUDNSA-N 368.436 1.079 30 40 FDEB N#Cc1cc2c(=O)n3ccccc3nc2n(-c2ccc([N+](=O)[O-])cc2)c1=O 16741725 BTYKHGHHKJMHFJ-UHFFFAOYSA-N 359.301 1.778 30 40 FDEB CCOc1ccc(C(=O)N2CCC[C@H](Oc3nccnc3C#N)C2)cn1 225486616 FNUOCLMYMLHZHS-AWEZNQCLSA-N 353.382 1.826 30 40 FDEB N#Cc1cccc(CN2CCc3c(C(=O)N4CCOCC4)n[nH]c3C2)c1 96066649 FPUBFNJAKJDVIH-UHFFFAOYSA-N 351.410 1.312 30 40 FDEB C=C(C)Cn1c(N/N=C/c2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C 4225846 DEDUWTZPTSGYJF-AWQFTUOYSA-N 370.388 1.595 30 40 FDEB CCCCCCN1C(=O)C(=O)C2=C(C)O[C@@]3(O)c4ccccc4C(O)(O)[C@]213 3624851 VTOYAIQYASLLEE-ICSRJNTNSA-N 373.405 1.017 30 40 FDEB Cc1ccc(S(=O)(=O)O[C@H]2[C@H]3OC(C)(C)O[C@@H]3[C@H]3OC[C@H]2O3)cc1 104034690 MAXRUCKEFQFGBA-ZSAUSMIDSA-N 356.396 1.344 30 40 FDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl 100937414 HTPSJVGUTKSDNQ-UCYUTRIASA-N 358.872 1.957 30 40 FDEB Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccccc2C#N)cc1 3294402 WTEYRZUZTLLRKH-UHFFFAOYSA-N 351.362 1.778 30 40 FDEB Cc1ccc(C)c(OC[C@H](O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)c1C 12904276 AEUKSIOGISKACA-OAHLLOKOSA-N 369.421 1.193 30 40 FDEB CC(=O)Nc1nonc1-c1nnc(SCc2ccccc2C#N)n1C 9667278 PUCUNSAGFBOWBM-UHFFFAOYSA-N 355.383 1.987 30 40 FDEB CN1CCC(C#N)(NC(=O)/C=C/c2ccc(C(=O)NC3CC3)cc2)CC1 89375162 IYTJCYGDFAIJQB-RUDMXATFSA-N 352.438 1.696 30 40 FDEB O=S(=O)(NCC#CCOc1ccc2c(c1)OCO2)c1ccccc1F 90731008 GUDOOAYAVDIIMB-UHFFFAOYSA-N 363.366 1.915 30 40 FDEB N#Cc1c(CCCNc2ccc3nnc(C(F)(F)F)n3n2)n[nH]c1N 12823379 VNYRPCRLTWOECV-UHFFFAOYSA-N 351.296 1.365 30 40 FDEB Cn1cc(N2CCC(Nc3ncc(C#N)cc3Cl)CC2)c(=O)n(C)c1=O 1889089495 MBZIUFGPUMUQBJ-UHFFFAOYSA-N 374.832 1.085 30 40 FDEB NC(=S)/C(=N\Nc1cccc(C(F)(F)F)c1)C(=O)N1CCOCC1 101393126 SPITXJFFQVAXGB-RGVLZGJSSA-N 360.361 1.618 30 40 FDEB C=CCNC(=O)CN1CCN(c2ccc([N+](=O)[O-])c3cccnc23)CC1 22956787 GTTPCDYZHGNHNW-UHFFFAOYSA-N 355.398 1.567 30 40 FDEB COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1[N+](=O)[O-] 100300062 HGPVHPLBJKBCKV-SDSLJEPESA-N 367.361 1.990 30 40 FDEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1N=Cc1cc([N+](=O)[O-])c(O)cc1O 408917866 CDGIVGZHGVETBU-FBWMKEJHSA-N 369.333 1.393 30 40 FDEB CCN(C(=O)[C@H](C)Oc1ccc(C#N)cc1OC)[C@@H]1CCS(=O)(=O)C1 14247450 XHQOZKIZAKSPFG-GXTWGEPZSA-N 366.439 1.370 30 40 FDEB CCOC(=O)C1CCN(C(=O)COC(=O)COc2ccc(C#N)cc2)CC1 5519694 DTCBUADEHUVPIA-UHFFFAOYSA-N 374.393 1.282 30 40 FDEB N#CCn1c(=O)c2c(ncn2Cc2ccco2)n(Cc2ccccc2)c1=O 7027570 UMJHZYIIGXGNSM-UHFFFAOYSA-N 361.361 1.573 30 40 FDEB C=CCNC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)NC)c1 27390871 CLPLZQVPBGCHHE-UHFFFAOYSA-N 373.434 1.763 30 40 FDEB Cc1oc(-c2nc(C#N)c(N3CCOCC3)o2)cc1S(=O)(=O)N(C)C 40287933 XNBQFJAJFQJOPI-UHFFFAOYSA-N 366.399 1.202 30 40 FDEB Cc1nn(-c2ccccc2)c(Cn2nnn(-c3cccs3)c2=O)c1C#N 12484549 FYCJJFHQQZIANI-UHFFFAOYSA-N 363.406 1.905 30 40 FDEB N#Cc1ccc(CNC(=O)CN2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(F)c1 108457161 ONVONJKICQWTGA-IYVPYFHTSA-N 353.353 1.121 30 40 FDEB C[C@]1(c2cccc(C#N)c2)NC(=O)N(CC(=O)NCc2cccs2)C1=O 58202548 RMNBHOSEPJDEEV-GOSISDBHSA-N 368.418 1.703 30 40 FDEB Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccco1 13693332 RRHWPSSBSGVDFG-MRXNPFEDSA-N 372.425 1.770 30 40 FDEB CS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1cccc(C#N)c1 14111243 IWCLVIHZDDQXSP-KRWDZBQOSA-N 355.419 1.883 30 40 FDEB COc1ccc(N=C[C@H]2C(=O)NC(=O)N([C@@H]3C[C@H]4CC[C@H]3C4)C2=O)nn1 408532968 IXOLXKBIMHZAQH-FIQHERPVSA-N 357.370 1.071 30 40 FDEB O=C1/C(=N/N[C@H]2CCS(=O)(=O)C2)c2ccccc2N1Cc1ccccc1 84539041 GVRLTALKFRXOHZ-OBAOGOGRSA-N 369.446 1.714 30 40 FDEB CC(=O)N1CCC[C@H](C/N=C(/O)N[C@@H]2CS(=O)(=O)c3ccccc32)C1 330000719 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CCOC(=O)[C@@H](NC(C)=O)/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 17146680 IPWYXJNBNACLSY-TUTDSIAXSA-N 367.318 1.359 30 40 FDEB CCn1cnc2c(N3C[C@H]4CN(c5nccnc5C#N)C[C@@H]4C3)ncnc21 1888900808 JGUGWCSTDHQWPN-CHWSQXEVSA-N 361.413 1.080 30 40 FDEB CCCNC(=O)c1n[nH]c2c1C[C@@H](CNC(=O)C1(C#N)CCCC1)OC2 2055759416 WUYTZFROGWJQQH-LBPRGKRZSA-N 359.430 1.191 30 40 FDEB C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](O)/C=C/[C@](C)(O)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12 104215114 QUQPZVOBOIBITF-FDVYCNRASA-N 362.422 1.980 30 40 FDEB CC(=O)O[C@@H]1C=CC[C@H]2C(=O)C3=C(C(=O)c4ccccc4C3=O)C(=O)[C@H]12 104153714 ZWBPPZICKXFYCI-MCIONIFRSA-N 350.326 1.638 30 40 FDEB Cc1cc(C)c(C#N)c(N2CCN(S(=O)(=O)Cc3ccon3)CC2)n1 78513919 WAVXIQCMKDRJIV-UHFFFAOYSA-N 361.427 1.210 30 40 FDEB O=S1(=O)CC[C@]2(C[C@H](/N=C(/O)N[C@H]3CCCc4occc43)CCO2)C1 329176293 BWGLSMWJDPWKDG-IFIJOSMWSA-N 368.455 1.897 30 40 FDEB C[C@@H](C(=O)Nc1sccc1C#N)N1CCN(C(=O)c2ccco2)CC1 37191853 OSXSAUJSTATPGG-LBPRGKRZSA-N 358.423 1.998 30 40 FDEB CCc1cc(C(=O)OC)c(NC(=O)C[C@@H]2S/C(=N/C)N(C)C2=O)s1 13151277 RYFDPSFBQBOYFS-OGNJIVFWSA-N 369.468 1.985 30 40 FDEB CCN(CCC#N)c1ccc(CNC[C@H](O)CN2CCOCC2)c(C)c1 8428749 MZNZCVZKTNAPSP-FQEVSTJZSA-N 360.502 1.518 30 40 FDEB N#Cc1ccc(S(=O)(=O)N[C@@H]2CCCn3ncnc32)c(C(F)(F)F)c1 97013427 QZZKQDDKIYKNBA-LLVKDONJSA-N 371.344 1.982 30 40 FDEB CN(C(=O)c1cc(S(N)(=O)=O)ccc1Br)C1(C#N)CCC1 67683699 ZDUWORBESMOMKN-UHFFFAOYSA-N 372.244 1.615 30 40 FDEB N#Cc1c(F)cccc1NCCNC(=O)CNC(=O)COc1ccccc1 47332437 BGQGPSCTLXBCSV-UHFFFAOYSA-N 370.384 1.421 30 40 FDEB O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 5486012 FPBUTPVYOILURQ-IYGFFZQVSA-N 368.436 1.153 30 40 FDEB Cc1ccc(S(=O)(=O)N=C2NCN(CCc3cccs3)CN2)cc1 19330416 FTNZIGOWEMNNEE-UHFFFAOYSA-N 364.496 1.754 30 40 FDEB C=CCN1C(=O)NC(=O)/C(=C(/CC)Nc2ccccc2NC(C)=O)C1=O 9109257 RLYLMMXXCPZQJQ-NTCAYCPXSA-N 356.382 1.985 30 40 FDEB N#C[C@@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@H]2c1cccc(Br)c1 55227747 BRBSBPTUEICBIJ-IACUBPJLSA-N 359.183 1.638 30 40 FDEB C[C@H](/N=C(/O)Nc1ccnn1[C@@H]1CCS(=O)(=O)C1)[C@H]1CCCCO1 330074900 LLKMVFNXZMPQCF-YNEHKIRRSA-N 356.448 1.526 30 40 FDEB CC(=O)Oc1cccc2c1C(=O)[C@@H]1C[C@@H](O)[C@@]3(C=O)OC(C)(C)O[C@@]2(C)[C@H]13 5028842 TYDYLQAMRTUXFG-CKNDQJIRSA-N 374.389 1.741 30 40 FDEB N#CCCN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1 3269086 XCMSEVKGIBCCHR-UHFFFAOYSA-N 369.402 1.778 30 40 FDEB O=C1C[C@@H](NCc2cc(C#CCO)cs2)CN1C1Cc2ccccc2C1 11662508 OHACRCTVMWRREP-GOSISDBHSA-N 366.486 1.950 30 40 FDEB C=CCN1C(=O)/C(=C\NNC(=S)Nc2ccccc2)C(O)=NC1=S 38169038 MEZAICSGXAKGAW-LUAWRHEFSA-N 361.452 1.631 30 40 FDEB N#CCc1nc2c(sc3sc4c(=O)[nH]c(CC#N)nc4c32)c(=O)[nH]1 5638396 LVXKLMBQMVWUBA-UHFFFAOYSA-N 354.376 1.568 30 40 FDEB CC(C)NC(=O)c1n[nH]c2c1C[C@H](CNC(=O)C1(C#N)CCCC1)OC2 1565546002 TZLQHEKNOCKBGH-GFCCVEGCSA-N 359.430 1.189 30 40 FDEB CCN1C(=O)C(=Cc2ccc(OCC#N)c(OC)c2)C(=O)N(CC)C1=S 409375814 PNFYGVRVEHVTJE-UHFFFAOYSA-N 373.434 1.976 30 40 FDEB COC(=O)COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 254871287 UOAUEQCEXOXAMD-MGBSGCIJSA-N 354.362 1.379 30 40 FDEB CC(C)(C)OC(=O)N1CCCN(CC(=O)NC2(C#N)CCCC2)CC1 12357215 VQDFXUXYIAVXAU-UHFFFAOYSA-N 350.463 1.882 30 40 FDEB CCOC(=O)C1=C(C)N/C(=N\[N+](=O)[O-])N[C@H]1c1ccc(O)c(OCC)c1 6155436 ZMUGAXUQOVVORH-AWEZNQCLSA-N 364.358 1.410 30 40 FDEB Cc1ccnc(N2C[C@@H]3CN(S(=O)(=O)c4ccc(C#N)cc4)C[C@H]3C2)n1 1888869591 HJRHLWYPRJOUQB-HZPDHXFCSA-N 369.450 1.414 30 40 FDEB C=CCNc1nc(Cl)nc(N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)n1 100115432 URGAGVIUDSOEPP-RYUDHWBXSA-N 358.833 1.908 30 40 FDEB CC1(C)S[C@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)ON1C(=O)CCC1=O 101239541 WQFBFCHBTXRFDL-HIFRSBDPSA-N 360.391 1.642 30 40 FDEB N#Cc1c(SCC(=O)NCC(=O)O)nc2c(c1C(F)(F)F)CCC2 8382626 QEWHUFLCPFSXEN-UHFFFAOYSA-N 359.329 1.754 30 40 FDEB CNC(=O)[C@@H]1CN(CC(=O)Nc2cccc(C#N)c2)c2ccccc2O1 12514021 HPJDLTCPEYCDDL-KRWDZBQOSA-N 350.378 1.510 30 40 FDEB COC(=O)c1cc(C#N)c(=O)n(C[C@H](O)COc2c(C)cccc2C)c1 25247080 SPNDDFLGZKZJMJ-INIZCTEOSA-N 356.378 1.563 30 40 FDEB C=CCN(CC(F)(F)F)C(=O)CCn1c(=O)[nH]c(=O)c2ccccc21 58186386 JKHXDHFJMJVZIA-UHFFFAOYSA-N 355.316 1.657 30 40 FDEB CN1CCN(c2ncc3c(n2)CC[C@@H](NCc2cccc(C#N)c2)C3)CC1 306123693 ATZYCWUQXUUEAP-LJQANCHMSA-N 362.481 1.747 30 40 FDEB N#Cc1ccc(N2CCN([C@@H](C(N)=O)c3ccc(Cl)cc3)CC2)nn1 95453243 RAKVNOBHDMICJA-MRXNPFEDSA-N 356.817 1.350 30 40 FDEB N#Cc1ccc(CN2CCN(CC(=O)NC3CC3)CC2)c(OC(F)F)c1 95409434 RKSCOMDKBXEYES-UHFFFAOYSA-N 364.396 1.556 30 40 FDEB C=CCN1C(=O)c2ccc(C(=O)N[C@@H](CC(C)C)C(=O)OC)cc2C1=O 13001537 GMQDLSWLXSEZNP-HNNXBMFYSA-N 358.394 1.786 30 40 FDEB CN(CCN(C)/N=C\c1ccc(O)cc1O)/N=C\c1ccc(O)cc1O 4530016 ZVUYALHOIKNROG-YZLQMOBTSA-N 358.398 1.741 30 40 FDEB N#Cc1ccc(N2C[C@@]3(CCN(C(=O)c4csnn4)C3)CC2=O)cc1 1565542661 HVIHOKUCUJBVFU-KRWDZBQOSA-N 353.407 1.679 30 40 FDEB CN1CCN(CC#N)C(=O)C12CCN(C(=O)/C=C/c1cccs1)CC2 1565550712 DSEQUHMJMHIOQQ-SNAWJCMRSA-N 358.467 1.420 30 40 FDEB C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]34O[C@@H]4C[C@]2(C)[C@@]1(O)C(=O)CO 3982461 GBDXNHBVYAMODG-HGBIFODKSA-N 372.461 1.964 30 40 FDEB biogenic O=C(NCc1ccccc1)[C@H]1C(=O)N(Cc2ccccc2)C(=O)/C1=N/O 104273797 ZOQXUJLFEPIFKX-SSPLZPMDSA-N 351.362 1.318 30 40 FDEB CC(=O)Nc1ccc2c(c1)n1ccccc1[n+]2CC(=O)N1CCOCC1 4661750 VDPBUONJLPAMGR-UHFFFAOYSA-O 353.402 1.197 30 40 FDEB O=C(C[C@H]1NC(N/N=C/c2ccc(O)cc2)=NC1=O)Nc1ccccc1F 71283075 FEXRUZXLVTYVNB-IXJMWADBSA-N 369.356 1.338 30 40 FDEB CC(C)(C)OC(=O)N[C@]1(C=O)[C@H](c2cccc(F)c2)[C@H]1S(C)(=O)=O 252515296 IGHKGWSOCHWMFG-XJKCOSOUSA-N 357.403 1.799 30 40 FDEB N#Cc1ccc(N2CCC(Cn3nc(-n4cncn4)ccc3=O)CC2)nc1 585500703 NRIMPYGSVXJHLM-UHFFFAOYSA-N 362.397 1.007 30 40 FDEB COc1ccc(CCNC(=O)N2CC[C@H](Oc3nccnc3C#N)C2)cc1 225803937 HVBAGRQOYCOEEP-INIZCTEOSA-N 367.409 1.762 30 40 FDEB O=C(O)COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 100302728 HMOZAQDHNBHCEI-YFXCXHHRSA-N 366.373 1.537 30 40 FDEB O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)N1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 104159212 UOOBEXJRWJXLJQ-VDUILEQBSA-N 366.351 1.246 30 40 FDEB N#Cc1ccc(CN2CCN(C(=O)CNC(=O)c3ccccc3)CC2)cc1 23438315 DJSKEFUTLXMBGY-UHFFFAOYSA-N 362.433 1.632 30 40 FDEB C=CCNC(=S)NNc1nc2sc3c(c2c(=O)[nH]1)CC(C)(C)OC3 1892435 YTNXVMMZTAOGSY-UHFFFAOYSA-N 365.484 1.813 30 40 FDEB C=CCOc1ccc(C(=O)N2C[C@H]3CCN(S(C)(=O)=O)[C@H]3C2)cc1 2055772130 ZWDZKPWESKRRME-ZBFHGGJFSA-N 350.440 1.357 30 40 FDEB C=CCn1c(=O)c2c(nc3n2CCN3c2cc(C)ccc2OC)n(C)c1=O 4945170 KLBNNNCEYIWVMU-UHFFFAOYSA-N 367.409 1.551 30 40 FDEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCCC)nnc12 3294012 ZYFCRRUBWUQAHK-UHFFFAOYSA-N 357.439 1.849 30 40 FDEB CC[C@@H](C)NC(=O)CN1CCN(C(=O)Nc2cccc(C)c2C#N)CC1 78938042 AWZPWEQXOCSNPC-OAHLLOKOSA-N 357.458 1.931 30 40 FDEB N#Cc1c2n(c(=O)n(CC(=O)NCc3ccc(F)cc3)c1=O)CCCCC2 8708129 DKGYGPMWGQAJLM-UHFFFAOYSA-N 370.384 1.064 30 40 FDEB COCCCn1c(=C(C#N)C#N)s/c(=C\c2ccccc2Cl)c1=O 96793339 WBXRFJREQSSMAI-DHDCSXOGSA-N 359.838 1.626 30 40 FDEB CC#CCN(C)C(=O)[C@]12CCOC[C@@H]1CN(c1nc(C)ccc1C#N)C2 1775960138 UNAQLXCJJRRENF-PXNSSMCTSA-N 352.438 1.586 30 40 FDEB COc1ccc(CN2/C(=N\C(C)=O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 101318507 SSVYEBXYFIUOHG-RNJZADNYSA-N 354.453 1.312 30 40 FDEB CCOCCCn1c(=C(C#N)C#N)s/c(=C\c2cc(C)ccc2C)c1=O 96793364 ZSUOBAPNGCXFEO-WQRHYEAKSA-N 367.474 1.980 30 40 FDEB CN(C)C(=O)COC[C@@H]1CN(c2c(C#N)cccc2C#N)CC(C)(C)O1 583616772 PPRFXLUBXAYAKN-INIZCTEOSA-N 356.426 1.519 30 40 FDEB C=CCO[C@H](C)C(=O)N[C@@]12CCC[C@H]1N(C(=O)c1csc(O)n1)CC2 1775990909 ICBSOKYIDDOHEU-CJBNDPTMSA-N 365.455 1.693 30 40 FDEB O=[N+]([O-])c1ccc(-c2nc(/C=N/N3CCS(=O)(=O)CC3)cs2)o1 1567537 ZSYSVYKAYJMBOF-NTUHNPAUSA-N 356.385 1.376 30 40 FDEB N#Cc1ccccc1NC(=O)CN1C(=O)C(=O)N(Cc2cccs2)C1=O 32814359 HRSWFZAJIFPJKM-UHFFFAOYSA-N 368.374 1.549 30 40 FDEB C#Cc1cccc(N(CC(=O)NC)S(=O)(=O)c2c(F)cccc2F)c1 58053361 ZXQSUNCZQHLEJA-UHFFFAOYSA-N 364.373 1.887 30 40 FDEB Cc1nn(CC(=O)Nc2c(C#N)cnn2-c2ccccc2)c(=O)c(C#N)c1C 58224661 SHRGKDHCKXRQBF-UHFFFAOYSA-N 373.376 1.428 30 40 FDEB N#Cc1ncn(CC(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)n1 12822358 KBKNZXUVFSSSAF-UHFFFAOYSA-N 350.260 1.154 30 40 FDEB C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1cccs1 4291691 SZHITTUYYWSRAM-ZDUSSCGKSA-N 373.434 1.706 30 40 FDEB C#CCNC(=O)C[C@@H](c1ccc(O)c(OC)c1)c1oc(C)cc(=O)c1O 524730579 NXSJSJUVZOUIPR-ZDUSSCGKSA-N 357.362 1.639 30 40 FDEB biogenic C=CCOc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)N(C)C)C2)c1 216269299 GGEDYPLYZCBZIZ-AWEZNQCLSA-N 367.471 1.708 30 40 FDEB CC(C)NC(=O)c1cccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1 71328635 QFUGVABUTVNXMV-CHWSQXEVSA-N 353.469 1.314 30 40 FDEB N#Cc1ccc(-c2cc(N3CCN(C[C@@H]4CCC(=O)N4)CC3)n[nH]2)cc1 595733142 MAQRVEHVHXTONW-INIZCTEOSA-N 350.426 1.349 30 40 FDEB N#Cc1cccc(C(=O)N2Cc3ccnn3[C@@H](C(=O)N3CCCCO3)C2)c1 575403473 LTNZNRDHZNMPRE-QGZVFWFLSA-N 365.393 1.506 30 40 FDEB NCCOCCOCCOCCNC(=O)OC[C@@H]1[C@H]2CCC#CCC[C@H]21 725435132 WICZFPOMYSGZNG-PIIMJCKOSA-N 368.474 1.161 30 40 FDEB CCOc1ccc(C(=O)N2C[C@@H]3CN(c4ccc(C#N)cn4)C[C@@H]3C2)nn1 1889138923 MVNJDPRBCAIWKY-GASCZTMLSA-N 364.409 1.350 30 40 FDEB N#Cc1cccc(NC(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c1 3594871 DFDFEPUDJINUNN-FQEVSTJZSA-N 360.373 1.890 30 40 FDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 5322493 SURXTEWHRCUHEE-VLADMRBMSA-N 354.409 1.037 30 40 FDEB C=CCn1c(=O)[nH]c(O)c([C@@H]2c3[nH]c4ccccc4c3CCN2C)c1=O 9332217 CVCVDZZKMUMZHK-MRXNPFEDSA-N 352.394 1.487 30 40 FDEB biogenic C=CCN1C(=O)/C(=C/c2ccc(OCC#N)c(OC)c2)C(=O)NC1=S 408903665 VUUGAAWZMPFZOT-FMIVXFBMSA-N 357.391 1.410 30 40 FDEB CC(C)N1CCC(NC(=O)Cn2cc(-c3ccc(C#N)cc3)nn2)CC1 603218838 QWAPGAFRVSTJCO-UHFFFAOYSA-N 352.442 1.806 30 40 FDEB N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1[C@H]1C[C@@H]2CC[C@H]1C2 101309723 INKMQMNENJIZJV-SERCKONLSA-N 353.469 1.186 30 40 FDEB N#Cc1ccnc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1 22898165 NMCSZGNVDXEHRS-UHFFFAOYSA-N 359.389 1.757 30 40 FDEB CN1/C(=N/C(=O)Cc2ccccc2Cl)S[C@H]2CS(=O)(=O)C[C@H]21 8992650 UXOXNQLMPNCODJ-VVMFYBRISA-N 358.872 1.609 30 40 FDEB Cc1oc(-c2nc(C#N)c(NCCN(C)C)o2)cc1S(=O)(=O)N(C)C 40266999 GEFIJJDTKNLDJW-UHFFFAOYSA-N 367.431 1.339 30 40 FDEB N#Cc1cc2c(nc1N1CCO[C@@H](C(=O)N3CCSCC3)C1)CCCC2 2086856614 GDUQVFPVADQAAW-QGZVFWFLSA-N 372.494 1.613 30 40 FDEB COc1ccccc1N1/C(=N\C(=O)C2CC2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101306941 QGJAZHFBUOXYFR-QMFPKIHNSA-N 366.464 1.707 30 40 FDEB CCN(c1ccccc1)S(=O)(=O)c1ccc(-n2cnc(C#N)n2)nc1 12606560 DJINBXDJZSGJHS-UHFFFAOYSA-N 354.395 1.749 30 40 FDEB N#CCSCC(=O)NCCC(=O)N1CCN(c2ccc(F)cc2)CC1 58363619 MQIRGWFLFKOKKU-UHFFFAOYSA-N 364.446 1.237 30 40 FDEB C=CCn1c(N/N=C(\C)c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 4812826 PPAWNDPUKASDAG-UDWIEESQSA-N 352.398 1.456 30 40 FDEB COC(CNC(=O)c1ccc(C#N)cc1)CNC(=O)c1ccc(C#N)cc1 96010619 RCYXPPBAKFKFBX-UHFFFAOYSA-N 362.389 1.605 30 40 FDEB C[C@H](OC(=O)c1cccc(-n2cnnn2)c1)C(=O)Nc1cccc(C#N)c1 9743235 YCYYEXGDUOPYMT-LBPRGKRZSA-N 362.349 1.718 30 40 FDEB CC(C)N1CCC[C@H](N2CCN(C(=O)c3ccccc3C#N)CC2)C1=O 95998251 IZZCNGGMDDPPEH-SFHVURJKSA-N 354.454 1.715 30 40 FDEB CN(Cc1cc(O)nc(N)n1)[C@@H]1CCN(c2cc(Cl)ccc2C#N)C1 572898414 YHARYQKMKKXFBV-CQSZACIVSA-N 358.833 2.000 30 40 FDEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C)cc(C)c1 101309433 LUJJPCYVTRQITO-BKJYESAMSA-N 368.480 1.551 30 40 FDEB Cc1cccc(C)c1NC(=O)CNC(=O)Cn1nc(C)c(C)c(C#N)c1=O 7384766 SRQBPIKQYPFOGP-UHFFFAOYSA-N 367.409 1.104 30 40 FDEB O=C1C[C@@H](/C(O)=N/c2nc(-c3ccccn3)n[nH]2)CN1CC(F)(F)F 48237635 ANWJGDLMRNTMMY-MRVPVSSYSA-N 354.292 1.866 30 40 FDEB C=CCN(CC=C)C(=O)COC(=O)c1cc(NC(C)=O)cc(NC(C)=O)c1 20853128 VJSJLUFDQPKKQJ-UHFFFAOYSA-N 373.409 1.961 30 40 FDEB CC1(C)CN(C(=O)c2cccnc2)CC2(CN(c3cnc(C#N)cn3)C2)O1 521398245 GBZSPQOPVKTBOT-UHFFFAOYSA-N 364.409 1.253 30 40 FDEB COc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1 218077269 WICWUDVVBHZUFC-JKIFEVAISA-N 369.439 1.668 30 40 FDEB CCOC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(OC)c(OC)c1 5248857 KETMHONCSOTSRR-MRXNPFEDSA-N 363.366 1.551 30 40 FDEB CCN1C[C@]2([N+](=O)[O-])C(=O)c3ccccc3[C@@]([N+](=O)[O-])(C1)[C@H]2CC(C)=O 100128686 JWYLXXIYJHBGDO-HYVNUMGLSA-N 361.354 1.301 30 40 FDEB Cc1cccc(S(=O)(=O)/N=C(\O)CS[C@H]2CCS(=O)(=O)C2)c1 48511373 UKRAWDWBQAJXCN-NSHDSACASA-N 363.482 1.561 30 40 FDEB C=CCN1C(=O)[C@@]2(C(C(=O)OC)=C(N)Oc3[nH]nc(C)c32)c2ccccc21 4870728 KTVYOYAXJCZPQP-IBGZPJMESA-N 366.377 1.273 30 40 FDEB N#CC1(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CCCC1 7334396 MINIDHQUXKTNCS-UHFFFAOYSA-N 365.430 1.743 30 40 FDEB CC[C@H](C)[C@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)C(=O)OC(C)(C)C 96011413 ZFCLKRAMPGYRQC-JQWIXIFHSA-N 350.419 1.124 30 40 FDEB C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CN 49588282 GKIIPELRVUJWDO-MKIDGPAKSA-N 361.482 1.748 30 40 FDEB N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@H]1C[C@H]2CC[C@H]1C2 245228900 INKMQMNENJIZJV-HLACYVCRSA-N 353.469 1.186 30 40 FDEB C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1cccc(O)c1 12338867 QAZGVTXCCCMAAY-ZDUSSCGKSA-N 355.350 1.329 30 40 FDEB C=C1CC[C@@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C/C=C1\C(=O)OC[C@H]1O 3947467 BOJKULTULYSRAS-SLBZIGNMSA-N 350.455 1.963 30 40 FDEB Cc1nc(CN2CCO[C@H]3CN(C(=O)C4(C#N)CCCC4)C[C@H]32)cs1 1565544641 PERKMNCXDFRLML-CVEARBPZSA-N 360.483 1.947 30 40 FDEB CCc1nnc(N/N=C/c2cc3c(cc2Br)OCO3)n1N 4973987 XKIFWDNFIXOCRU-PJQLUOCWSA-N 353.180 1.492 30 40 FDEB N#C/C(=N\Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)C(N)=O 13942791 PIRNAONYPZJFQF-RCCKNPSSSA-N 369.406 1.215 30 40 FDEB O=C(C[C@H]1S/C(=N\C[C@@H]2CCCO2)NC1=O)NCCc1ccccc1 8516738 XXCBTFYWGKKZTM-LSDHHAIUSA-N 361.467 1.502 30 40 FDEB N/C(=N\OCC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccccc1 20887329 VCXQUCWIVQYSJG-UHFFFAOYSA-N 354.410 1.799 30 40 FDEB N#Cc1nccnc1O[C@@H]1CCN(C(=O)[C@H]2OCCc3ccccc32)C1 225803453 KGXFUIISSSYLRD-PBHICJAKSA-N 350.378 1.642 30 40 FDEB Cc1nc(NC(=O)[C@@H]2[C@@H](C)OCC(=O)N2Cc2ccccc2)ccc1C#N 567136667 CQPHEARUYWDXBL-KUHUBIRLSA-N 364.405 2.016 30 40 FDEB CONC(=O)[C@H](/N=C1/NS(=O)(=O)c2ccccc21)c1cccs1 1775986210 CRDDYJVNIDEKBV-GFCCVEGCSA-N 351.409 1.206 30 40 FDEB C=C(Cl)CN(CCCO)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12909498 JBQJQQJZJNVYQM-UHFFFAOYSA-N 364.833 1.108 30 40 FDEB COC(=O)c1[nH]c(C)c(C(=O)/C=C(\O)C(=O)NCc2cccnc2)c1C 100946434 DXLAUSDPQQGWAY-AUWJEWJLSA-N 357.366 1.754 30 40 FDEB CN(CC(=O)Nc1ccccc1SCC#N)[C@H]1CCS(=O)(=O)C1 9640417 XWXMOTIHLFANEZ-LBPRGKRZSA-N 353.469 1.360 30 40 FDEB CCn1cc(C#N)c(=O)n(CC(=O)N[C@H]2CCCc3ccccc32)c1=O 10850899 RVNURMCOWDEWKI-INIZCTEOSA-N 352.394 1.095 30 40 FDEB N#CCCN(CCCN1CCOCC1)CN1C(=O)c2ccccc2C1=O 27440054 YWAYIZIRYOLBEC-UHFFFAOYSA-N 356.426 1.178 30 40 FDEB CN(C)C(=O)[C@H]1CN(S(=O)(=O)c2ccc(C#N)cc2)c2ccccc2O1 14093176 TYEDZYSRMXSDCG-QGZVFWFLSA-N 371.418 1.603 30 40 FDEB C#CCNS(=O)(=O)c1cccc(C(=O)Nc2cccc(NC(C)=O)c2)c1 14137510 GPLZHADJLDSZSY-UHFFFAOYSA-N 371.418 1.809 30 40 FDEB Cc1ccc(C(=O)NCC(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)s1 6545179 MVTXNQVGAQRROH-INIZCTEOSA-N 351.428 1.384 30 40 FDEB N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 9487618 WQXHAVTUEONYMW-PDXPXHEVSA-N 369.855 1.855 30 40 FDEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)[C@@H](O)CO 15568940 LCOVYWIXMAJCDS-FJWDNACWSA-N 362.466 1.349 30 40 FDEB biogenic,in-vitro 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CC[C@@H]1CN(S(=O)(=O)c2ccc(F)c(C#N)c2)CCN1C[C@H](C)O 108127652 TUWACNRVRFQSEM-GXTWGEPZSA-N 355.435 1.163 30 40 FDEB COc1ccc(N2/C(=N/C(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 5306798 JHYWYBHVLPOSFT-OJVXUPTESA-N 365.436 1.210 30 40 FDEB C#CC[C@H](NC(=O)C1CCN(C(=O)OCc2ccccc2)CC1)C(N)=O 89261410 YXNYDMKPNSLWKQ-INIZCTEOSA-N 357.410 1.029 30 40 FDEB C=C[C@@H](C)[C@@H](C)C(=O)NCC1(O)CCN(C(=O)Cc2cscn2)CC1 1775991736 MMUXQUYQFCNRRV-ZIAGYGMSSA-N 365.499 1.614 30 40 FDEB CSc1ncc(C#N)c(N2CCC[C@H](NS(=O)(=O)C3CC3)C2)n1 1889111437 KXHGKDNEBGBFDA-NSHDSACASA-N 353.473 1.121 30 40 FDEB N#Cc1nccnc1O[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 225490074 APPFLMUXLLMNMY-LLVKDONJSA-N 350.425 1.642 30 40 FDEB COc1ccc(N2/C(=N/C(C)=O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC 5249949 STRNNXPMPVMXTL-SXSHMKFYSA-N 370.452 1.325 30 40 FDEB CCCNC(=O)c1ccc(C)c(/N=C2\N[C@H]3CS(=O)(=O)C[C@H]3S2)c1 67342044 IPLONOZGJASFND-UONOGXRCSA-N 367.496 1.624 30 40 FDEB C=CCN1C(=O)/C(=C\N(C)C)S/C1=N/S(=O)(=O)c1cccs1 30826568 DEOALRGXDMGKRQ-LBSPPQMYSA-N 357.482 1.957 30 40 FDEB COc1ccc(N2/C(=N\C(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 101318772 JHYWYBHVLPOSFT-BREGNPSQSA-N 365.436 1.210 30 40 FDEB COc1cc(/C=N/n2cnnc2-n2nc(C)cc2C)cc([N+](=O)[O-])c1O 1068267 SCCKTNYZCUZQJZ-REZTVBANSA-N 357.330 1.585 30 40 FDEB N#Cc1ccnc(N2CCN(C(=O)COc3ccc(F)cc3F)CC2)c1 24759273 VZBSQVCDAMJCCA-UHFFFAOYSA-N 358.348 1.959 30 40 FDEB N#Cc1cccc(S(=O)(=O)N[C@H]2CCN(Cc3ccccc3)C2=O)c1 58193144 CJITVZKVSDIMDL-KRWDZBQOSA-N 355.419 1.638 30 40 FDEB N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1 6658647 ZJUJTRQBUUDYIP-FPYSRQLISA-N 353.400 1.341 30 40 FDEB O/C(=N\c1cccnc1N1CCCC1)N1CCN(c2cnccn2)CC1 82107543 PIJNDHHOJNGIRG-UHFFFAOYSA-N 353.430 1.840 30 40 FDEB C=CCN1CC[C@]2(CN(S(=O)(=O)c3ccc(F)cc3)C[C@H]2C)C1=O 96201687 RSMVNLXNXLASEX-CXAGYDPISA-N 352.431 1.871 30 40 FDEB N#C[C@@H]1[C@H](c2ccc(Cl)cc2)[C@H](C(N)=O)C(=O)N[C@@]1(O)c1ccccc1 5496634 PZTCWFXEAFXKIS-YYAJDYIMSA-N 369.808 1.640 30 40 FDEB C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(C)C)N[C@@]21C(=O)Nc2ccc(Cl)cc21 15972824 NUKITVCGRIRZER-BKEDOTJMSA-N 373.840 1.902 30 40 FDEB CCOC(=O)[C@H](NC(C)=O)/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 17146685 IPWYXJNBNACLSY-WJHGTXIHSA-N 367.318 1.359 30 40 FDEB C=CCOC(=O)[C@H](C)OC(=O)CCCCC(=O)O[C@H](C)C(=O)OCC=C 17160766 FAYPPRSDCPNZPC-OKILXGFUSA-N 370.398 1.869 30 40 FDEB COc1cc(/C=N/N=C(/N)c2nonc2N)c(OC)cc1Br 5526549 ZDTZUNONECLLCD-FZSIALSZSA-N 369.179 1.171 30 40 FDEB CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)NC3=C2C(=O)CCC3)cc1 100418512 CQXKULRYMUQROP-ZDUSSCGKSA-N 356.378 1.945 30 40 FDEB CC(C)[C@](C)(C#N)NC(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O 10025817 SPVORCQFHLNOMQ-VQTJNVASSA-N 368.437 1.824 30 40 FDEB C/C(CCc1ccc2c(c1)OCO2)=N\N=C1/NC(=O)C[C@H](C(=O)O)S1 4565270 OSVVYLAOBOFGJY-AGZSBTIMSA-N 363.395 1.786 30 40 FDEB N#CCC[C@@H](C#N)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 18993400 NYAQDTRLJALIOJ-AWEZNQCLSA-N 350.419 1.576 30 40 FDEB CS(=O)(=O)N1CCC[C@@H]1C(=O)Nc1sc2c(c1C#N)CCCC2 44357010 NUMDFWBHBINJCK-GFCCVEGCSA-N 353.469 1.861 30 40 FDEB CN(C1=NS(=O)(=O)c2ccccc21)[C@@H]1CCN(c2nccc(C#N)n2)C1 1888876068 SUGMPAUMHFOOQM-CYBMUJFWSA-N 368.422 1.008 30 40 FDEB COc1ccnc(N2CCN(c3nc4c(cc3C#N)CCCC4)CC2)n1 301854421 BOOROYYCGLOTSW-UHFFFAOYSA-N 350.426 1.957 30 40 FDEB C=CCc1c(COC)nc(N2CCN(c3cccc(OC)c3)CC2)[nH]c1=O 22448710 NSYJGVXDSIZEOP-UHFFFAOYSA-N 370.453 1.980 30 40 FDEB COc1ccc(OC)c(/C=N/N2C(=N)S[C@H]3CS(=O)(=O)C[C@H]32)c1 8991167 AGBSZHZCXGCLJD-JFKWREHRSA-N 355.441 1.187 30 40 FDEB C[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)c1nc2ccccc2s1 84640097 QQQXBIPZVCXFNR-JTQLQIEISA-N 355.423 1.781 30 40 FDEB C=CCNC(=O)C1(NC(=O)c2cc(Cn3cc(C)cn3)on2)CCCCC1 89702513 LUUFJXFYOOPLNY-UHFFFAOYSA-N 371.441 1.963 30 40 FDEB Cc1c(C(=O)Nc2nc3c(C#N)cccc3n2C)nnn1[C@H]1CCNC1 952852458 ZARZRODYZXEMJE-LBPRGKRZSA-N 350.386 1.132 30 40 FDEB N#Cc1cccnc1N1C[C@H]2CN(S(=O)(=O)Cc3ccccc3)C[C@@H]2C1 1888869607 MLTCHUQGIUQOJF-ROUUACIJSA-N 368.462 1.851 30 40 FDEB Cc1nnc2ccc(N3CC(N(C)c4nc5sccn5c4C#N)C3)nn12 1565519150 FGCQHRPSSSBIEQ-UHFFFAOYSA-N 365.426 1.339 30 40 FDEB N#CCCN(Cc1ccco1)C(=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 108455825 MACJUNOKHLHQSH-WRFANHODSA-N 353.378 1.329 30 40 FDEB N#Cc1ccsc1NC(=O)COC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1 3452518 XJSIGXXUDVCSII-GFCCVEGCSA-N 373.390 1.743 30 40 FDEB CC(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1Cl 4123561 XKRRQTXRBZNINH-INIZCTEOSA-N 364.829 1.957 30 40 FDEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O 409344861 JSZOHURHRJTKGL-UHFFFAOYSA-N 356.294 1.607 30 40 FDEB C=CCN1/C(=N\C(=O)Cc2ccc(C)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 32501487 LBCIRFZZIAABSV-WPIBOPBSSA-N 364.492 1.821 30 40 FDEB N#Cc1cccc(NC(=O)NCCN2CCN(c3ncccn3)CC2)c1 47338034 GPDMSRCTUXRZHU-UHFFFAOYSA-N 351.414 1.292 30 40 FDEB CCn1cc(CN2CCCN(C(=O)Cc3noc(C)c3C#N)CC2)cn1 611524081 GZNDGSGBPCZERE-UHFFFAOYSA-N 356.430 1.348 30 40 FDEB CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)cc1 16741076 IDKMHSGMXDZUFH-SAFUZZNQSA-N 354.453 1.707 30 40 FDEB O=S(=O)(O)c1ccccc1/C=N\N=C/c1ccccc1S(=O)(=O)O 17023957 YMOQRKHGUKKHKI-VULZFCBJSA-N 368.392 1.633 30 40 FDEB Cn1ncc2c(N3CCN(c4ccc(C#N)cc4[N+](=O)[O-])CC3)ncnc21 23618876 ZLARMNALVDFZGC-UHFFFAOYSA-N 364.369 1.470 30 40 FDEB CCn1ccc(/C=N/n2cnnc2SCn2ccc(C(=O)OC)n2)n1 2733845 ISHRYKRVYNFGRT-LZYBPNLTSA-N 360.403 1.110 30 40 FDEB N#CCCN(CCC#N)C(=O)COC(=O)c1ccc(Br)o1 22527728 DDOFVAAZEASFTR-UHFFFAOYSA-N 354.160 1.855 30 40 FDEB COc1ccc(S(=O)(=O)N2CCN(c3cc(C#N)ccn3)CC2)cc1 24442333 GYSWOZNVVQTIGJ-UHFFFAOYSA-N 358.423 1.473 30 40 FDEB N#Cc1ccsc1NC(=O)Cn1c(C(F)(F)F)ccc(C(N)=O)c1=O 10910907 CIECRGSMAHBKTF-UHFFFAOYSA-N 370.312 1.538 30 40 FDEB CC(C)(C#N)C(=O)N1CCC[C@H](S(=O)(=O)N2CCc3ccccc32)C1 95999164 CEMUYZQUYWHICQ-HNNXBMFYSA-N 361.467 1.920 30 40 FDEB C#C[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccc(F)c(F)c2)C1)C1CCOCC1 583650958 DGEUDXLBVGLYFR-DYVFJYSZSA-N 362.376 1.862 30 40 FDEB N#Cc1ccsc1NC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O 16219975 UTDZRHNJFNFDEH-UHFFFAOYSA-N 356.319 1.763 30 40 FDEB Cc1cc(C)n(-c2cc(N3CCN(c4cccc(C#N)n4)CC3)ncn2)n1 1888869878 SYONRHPFLYNAIA-UHFFFAOYSA-N 360.425 1.872 30 40 FDEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@H]2c1cccc([N+](=O)[O-])c1 102563244 CFUJJKPIHVSIKF-LYSGOOTNSA-N 358.350 1.851 30 40 FDEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)c(C)c1 101318235 HJRCYALKKHVFFV-FZJVYVCZSA-N 368.480 1.551 30 40 FDEB COc1cccc(N2/C(=N\C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 5244760 LWDVYBFAQXLSQR-BKJYESAMSA-N 368.480 1.953 30 40 FDEB C=CCn1c(SCC(=O)NC(N)=O)nc2cc(Cl)ccc2c1=O 6514101 YDEPIRQHWJZHHB-UHFFFAOYSA-N 352.803 1.523 30 40 FDEB C#CCN(C[C@H]1CCCO1)C(=O)NCCc1noc(-c2ccccn2)n1 72287725 FWZJBPWLGJYEBI-CQSZACIVSA-N 355.398 1.498 30 40 FDEB COC(=O)[C@@H](C)Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 409401309 BCNPJQKNBWCUMP-VJOHVRBBSA-N 368.389 1.768 30 40 FDEB C=CCNC(=O)CN1CCN(C(=O)[C@H]2CCC[C@H](C(F)(F)F)C2)CC1 44382469 IBGQXPGXAQCXQV-KBPBESRZSA-N 361.408 1.802 30 40 FDEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2 104606582 CUHMCEPOFDJTFX-HQHNQTPUSA-N 355.306 1.465 30 40 FDEB Cc1cc(Br)c(O)c(/C=N/CCNC(=O)c2nonc2N)c1 1761535 ZRSPTJKBCQCIFJ-OMCISZLKSA-N 368.191 1.277 30 40 FDEB COc1cc(C#N)ccc1OCC(=O)Nc1cccc(S(N)(=O)=O)c1 8487139 LIXRQZXFXQEMDW-UHFFFAOYSA-N 361.379 1.232 30 40 FDEB C=C(Br)CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)n1C 48834217 QCPPPXQDDOZBAV-VIFPVBQESA-N 366.306 1.793 30 40 FDEB CN(C)c1ccc(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)cc1 5879013 DSPHSNAKFZMIGD-CPNJWEJPSA-N 372.450 1.530 30 40 FDEB C#CCOc1cc(N(C)C)ccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409407262 MAJTYKWAPOXRQP-KODHJQJWSA-N 363.417 1.906 30 40 FDEB C#CCN1CCN(S(=O)(=O)c2cc(Cl)c(C)c([N+](=O)[O-])c2)CC1 97230441 GDHKKEGETHSXSM-UHFFFAOYSA-N 357.819 1.496 30 40 FDEB COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1 3873587 PPELJLBDXLMTEW-MRXNPFEDSA-N 362.407 1.316 30 40 FDEB N#Cc1ccc(S(=O)(=O)N2CC[C@H](N3C(=O)CSC3=O)C2)cc1 238872213 NEJKEJLBGUSFQD-NSHDSACASA-N 351.409 1.017 30 40 FDEB CCCCCNC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 10077368 APPKKIUXWAGKKJ-UHFFFAOYSA-N 364.471 1.764 30 40 FDEB CN1/C(=N\C(=O)Cc2ccccc2Cl)S[C@@H]2CS(=O)(=O)C[C@H]21 101319011 UXOXNQLMPNCODJ-AZNAFKMUSA-N 358.872 1.609 30 40 FDEB COC(=O)[C@@H](COS(=O)(=O)c1ccc(C)cc1)NC(=O)OC(C)(C)C 2382652 VVBLIPVUGGNLGW-CYBMUJFWSA-N 373.427 1.767 30 40 FDEB COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCC#N 409407649 VDLDUJQZMYZBDQ-GVAFMPQTSA-N 351.362 1.739 30 40 FDEB CCOC(=O)[C@@H](CSC(=O)/C=C(\C)C(=O)O)NC(=O)OC(C)(C)C 4014094 YOXPUGHVZRVDQO-TTZKWOQHSA-N 361.416 1.734 30 40 FDEB CC(C)[C@H](NC(=O)Cn1cnc(C#N)n1)c1ccc2c(c1)OCCCO2 14144311 UAAYSONEOFLVCI-SFHVURJKSA-N 355.398 1.825 30 40 FDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1 9183976 ZYIVPKUPDXTTBX-HFVVVTKFSA-N 356.444 1.485 30 40 FDEB CN1C(=O)COC[C@@H]1[C@H](O)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1 67896917 PDKCOTXDXZALTR-IEBWSBKVSA-N 365.389 1.701 30 40 FDEB biogenic,in-vitro C=C1CC[C@H]2[C@@](C)(CO)[C@@H](O)CC[C@@]2(C)[C@@H]1C/C=C1\C(=O)OC[C@H]1O 12371939 BOJKULTULYSRAS-JRIYLIRGSA-N 350.455 1.963 30 40 FDEB COc1ccc(/C=N/n2cncn2)cc1Cn1nc(C)c([N+](=O)[O-])c1C 2307953 AOYVVBKOTLELGX-CNHKJKLMSA-N 355.358 1.939 30 40 FDEB C=CCn1c(S[C@@H](C)C(=O)NC(N)=O)nc2sc(CC)cc2c1=O 2620339 GTQHLSPGIDESCA-QMMMGPOBSA-N 366.468 1.882 30 40 FDEB CC(C)[C@@H](NC(=O)Cn1cnnc1C#N)c1ccc2c(c1)OCCCO2 53225122 BEEOMVYARYMBDU-GOSISDBHSA-N 355.398 1.825 30 40 FDEB C#CCCN1CCN(C(=O)CCc2c(C)nc3c(C#N)cnn3c2C)CC1 58190656 GQSJSNAXDJPAEG-UHFFFAOYSA-N 364.453 1.318 30 40 FDEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1)C1CC1 15894489 VCUDEALMQYNRQN-TWWIOWFMSA-N 354.428 1.837 30 40 FDEB COCCn1nc(C(=O)Nc2sc3c(c2C#N)CCCC3)ccc1=O 16046798 CUWMBQVVHMTGAJ-UHFFFAOYSA-N 358.423 1.954 30 40 FDEB C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)C[C@H](OC(=O)/C(=C\C)CO)[C@H]12 958322877 JZJVLLYTTWUPBF-YRKWVFMYSA-N 362.422 1.982 30 40 FDEB COC1(OC)N=C(N)[C@@]2(C#N)[C@H](c3ccccc3Br)[C@]12C#N 100196518 IYKIDNLJJOXKMM-YUTCNCBUSA-N 361.199 1.884 30 40 FDEB C[C@@H](C(=O)Nc1ccccc1C#N)N1C(=O)c2ccccc2S1(=O)=O 4940746 KIMFRNMKPLQJSQ-NSHDSACASA-N 355.375 1.730 30 40 FDEB C=CCN(CC=C)C(=O)CSc1nnc(-c2ccc(OC)cc2)n1N 6100569 FFXIPJLXROTTLN-UHFFFAOYSA-N 359.455 1.960 30 40 FDEB C#CCNC(=O)c1ccc(OC)c(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)c1 26261528 KZDSKVZGHCOUGN-KBPBESRZSA-N 364.467 1.725 30 40 FDEB CCN1C(C(=O)c2ccccc2)=C(NCCO)c2ccccc2S1(=O)=O 1823618 RZYPAPLOZXEVNM-UHFFFAOYSA-N 372.446 1.844 30 40 FDEB CC(C)N(C(=O)CN1C(=O)N[C@@](C)(c2cccc(C#N)c2)C1=O)C(C)C 58180820 UIJRWPBQXGXDJK-IBGZPJMESA-N 356.426 1.971 30 40 FDEB N#Cc1ccc(OCC(=O)N2CCC[C@@H](C(=O)N3CCOCC3)C2)cc1 14554635 UWTBLXWORCVGRP-MRXNPFEDSA-N 357.410 1.034 30 40 FDEB Cc1sc(NC(=O)c2ccccc2)c(/C=N/C(CO)(CO)CO)c1C 9943101 XOLLJOCUVYOLEP-UFWORHAWSA-N 362.451 1.752 30 40 FDEB CN(C)S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(CC#N)cc2)C1 38772619 FCSBAZCCUJPBIH-AWEZNQCLSA-N 350.444 1.210 30 40 FDEB C=CCNc1oc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1C#N 12421140 LXSXFVYAHYTCBJ-UHFFFAOYSA-N 374.422 1.832 30 40 FDEB N#Cc1ccccc1S(=O)(=O)NCC(=O)NCCc1ccc(F)cc1 6881968 HMFLWBZZSULEAO-UHFFFAOYSA-N 361.398 1.335 30 40 FDEB O=C1C=C(C2=CC(=O)C(Br)=CC2=O)C(=O)C=C1Br 100930718 SXFUISBAPABZJC-UHFFFAOYSA-N 371.968 1.700 30 40 FDEB O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F)C1CC1 101309527 SJMFVAXABCVSMA-BHQQRDBZSA-N 372.418 1.976 30 40 FDEB CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)NC2(C#N)CCCC2)C1=O 5168015 PTVNCGQSQNWQJP-IBGZPJMESA-N 372.400 1.935 30 40 FDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 5322489 SURXTEWHRCUHEE-VHYQRYBXSA-N 354.409 1.037 30 40 FDEB C=CCSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cccc(OC)c1 4061402 OTOYWCHNRRPGMT-UHFFFAOYSA-N 371.422 1.521 30 40 FDEB CC(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc2c(c1)OCO2 4170683 RMGHEIKFVOKUDE-KRWDZBQOSA-N 374.393 1.032 30 40 FDEB C=CCn1c(=O)c2c(nc3n(C[C@@H]4CCCO4)c(C)c(C)n23)n(C)c1=O 4314281 RQALSBBLOAVJDZ-ZDUSSCGKSA-N 357.414 1.131 30 40 FDEB Cc1ccc(-n2nc(C)c(Nc3c(C#N)c(=O)n(C)c(=O)n3C)c2C)cc1 24205253 PSJMAFBHUCIKDX-UHFFFAOYSA-N 364.409 1.810 30 40 FDEB COc1ccc(CN(C)C(=O)Cn2cc([N+](=O)[O-])cc(C#N)c2=O)cc1F 27787949 QMDDKJVWHUJLMK-UHFFFAOYSA-N 374.328 1.434 30 40 FDEB C=CCSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2 6673163 WTGWAHTYOZESEM-QWHCGFSZSA-N 366.464 1.719 30 40 FDEB C[C@@H](Sc1ncc(C#N)c(N)n1)C(=O)N1CCN(c2ccccc2)CC1 7204692 PLCQLGIHYADHRG-CYBMUJFWSA-N 368.466 1.760 30 40 FDEB CCOCCC/N=C(\NCc1ccc(OC)cc1)NCc1nnc(C)n1C 72296319 MJUSLUJLXQUFQK-UHFFFAOYSA-N 374.489 1.794 30 40 FDEB Cc1ccc(/C(O)=N/S(C)(=O)=O)cc1S(=O)(=O)N1CCCCC1 42280209 WQNRTXZYFLEJSE-UHFFFAOYSA-N 360.457 1.434 30 40 FDEB NC(=O)c1ccccc1OCC#CCNC(=O)Cn1ccc2ccccc21 90743667 UJPAZRMQZVTGEK-UHFFFAOYSA-N 361.401 1.939 30 40 FDEB CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 100937166 NDSKNMBPIYREKY-ZIQSAVPRSA-N 368.436 1.427 30 40 FDEB C=CCNC(=O)C(=O)NCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 8405277 MUTQGKOHPRJZBL-UHFFFAOYSA-N 363.723 1.716 30 40 FDEB COCc1cc(C)n(CC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c(=O)c1C#N 409412326 JHPCATAXUFRCKF-UHFFFAOYSA-N 374.328 1.861 30 40 FDEB C=CCN1C(=O)NC(=O)/C(=C\c2ccc(OCC(=O)O)c(OCC)c2)C1=O 15009325 VROUTNDTGJSDQT-XYOKQWHBSA-N 374.349 1.197 30 40 FDEB C=CCN(C(=O)C1CCN(CC(F)(F)F)CC1)[C@H]1CCS(=O)(=O)C1 98100969 HOFHQUKTTNQEPU-ZDUSSCGKSA-N 368.421 1.462 30 40 FDEB CNC(=O)[C@@H]1CCC[C@@H]1NC(=O)N1CC[C@H](B2OC(C)(C)C(C)(C)O2)C1 1776007786 WZYHCVPSNQEKKN-MJBXVCDLSA-N 365.283 1.779 30 40 FDEB Cc1cc(N2CCOCC2)nc(N2CCN(c3ncccc3C#N)CC2)n1 1888849928 NDJOCGVLNJFHOS-UHFFFAOYSA-N 365.441 1.215 30 40 FDEB C=CCn1c(C)cn2c3c(=O)n(Cc4ccccc4F)c(=O)n(C)c3nc12 4251027 WOUFJPAEEQIYEQ-UHFFFAOYSA-N 367.384 1.831 30 40 FDEB COc1ccc(CCN/C(N)=N\S(=O)(=O)c2ccccc2)cc1OC 13116712 HMBAAVCTCUCSOA-UHFFFAOYSA-N 363.439 1.540 30 40 FDEB Cc1csc([C@H](C#N)C(=O)COC(=O)CCNC(=O)c2ccco2)n1 6648684 MDNBHKBNNVQOGU-LLVKDONJSA-N 361.379 1.584 30 40 FDEB NS(=O)(=O)c1ccc(N/N=C/c2c(F)cccc2F)c([N+](=O)[O-])c1 5415296 FFOZILMKOKOBNR-REZTVBANSA-N 356.310 1.966 30 40 FDEB C/N=C1/S/C(=C\[C@@H]2C(=O)NC(=S)N(c3ccccc3)C2=O)C(=O)N1C 408847902 WQRJLWAOGRGGIU-INMRCEDASA-N 374.447 1.125 30 40 FDEB CSc1ncc(C#N)c(N2CCC[C@H](N(C)S(=O)(=O)C3CC3)C2)n1 2086886981 LPYONNVRBTWZHW-LBPRGKRZSA-N 367.500 1.463 30 40 FDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCc1nnc2ccccn12 12775296 JSTWUTZELTYRDN-UHFFFAOYSA-N 364.409 1.198 30 40 FDEB CCN(CC)Cc1ccc(CNc2c(C#N)c(=O)n(C)c(=O)n2C)cc1 14160921 YDHWRDDAGDESCW-UHFFFAOYSA-N 355.442 1.410 30 40 FDEB N#Cc1ccc(N2CC[C@H](OC(=O)c3ccccc3NCCO)C2=O)cc1 84500295 LWIDRMOQPKVUOQ-SFHVURJKSA-N 365.389 1.925 30 40 FDEB CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(OC)cc1 32508368 XHKAKKYORIIILL-OVZRNVPMSA-N 368.480 1.702 30 40 FDEB CCCCCCCCn1c(SCC(=O)O)nc2c1c(=O)[nH]c(=O)n2C 2027620 HICCMMKETSNJMG-UHFFFAOYSA-N 368.459 1.961 30 40 FDEB CCNC(=S)N/N=C/c1cc(Br)ccc1OCC(=O)O 107665062 YJEWMCVKBNTFSF-GIDUJCDVSA-N 360.233 1.730 30 40 FDEB COC(=O)c1ccccc1S(=O)(=O)NC(=O)/C=C/c1ccccc1C#N 42257709 HNHMHNIOLPWTIZ-ZHACJKMWSA-N 370.386 1.863 30 40 FDEB CCN1CCC[C@H]1CN(CCN(C)C)S(=O)(=O)c1ccc(C#N)cc1 58280899 UGCUWPLGEMNELI-KRWDZBQOSA-N 364.515 1.595 30 40 FDEB N/C(CN1CCSCC1)=N/OCC(=O)NCc1ccc(Cl)cc1 95945055 QXDQQYXUNUTMMZ-UHFFFAOYSA-N 356.879 1.294 30 40 FDEB CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@H]2CC[C@H]1C2 250701504 UXGPHGGQEIQWBL-QYHNKFFPSA-N 356.513 1.928 30 40 FDEB CCCCc1c(C)[nH]n(/C(N)=N/CCSCc2nc[nH]c2C)c1=O 5501809 ZDCUUXSCODWHLX-UHFFFAOYSA-N 350.492 1.955 30 40 FDEB CNC(=O)C[C@@]1(O)CCCN(c2cccc(Br)c2C#N)C1 591620445 JVSPAUKZSKUMDR-HNNXBMFYSA-N 352.232 1.788 30 40 FDEB Cn1c(=O)c2c(nc(N/N=C/c3ccc4ccccc4c3)n2C)n(C)c1=O 59488832 BABMMWWVYYONDZ-RGVLZGJSSA-N 362.393 1.570 30 40 FDEB CCN1/C(=N\C(=O)Cc2ccc(F)cc2)S[C@H]2CS(=O)(=O)C[C@H]21 101314987 BCQYPFOZTQPEHK-BLCHQYFCSA-N 356.444 1.485 30 40 FDEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1)[C@@H]1CCCO1 5201884 PJVZAXWVYKIPBD-KCIMKSIRSA-N 366.464 1.467 30 40 FDEB CCn1nccc1[C@@H]1NC(=O)CC[C@H]1NC(=O)c1ccc(F)c(C#N)c1 594739776 MNZIRHDXRQHARS-RHSMWYFYSA-N 355.373 1.663 30 40 FDEB C=CCNC(=O)c1cccc(-c2noc(CN3CCCC[C@H](O)C3=O)n2)c1 643940823 RGZNUPNEEHVORK-HNNXBMFYSA-N 370.409 1.526 30 40 FDEB CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)COc1ccc(C#N)cc1 12752863 ZKPVNTUTHRPGHK-UHFFFAOYSA-N 354.391 1.894 30 40 FDEB C=C1C(=O)[C@@]23[C@@H](CC[C@H]1[C@H]2O)[C@@]1(CO)[C@@H](O)CCC(C)(C)[C@H]1C[C@H]3O 257600689 WHSUEVLJUHPROF-BRSXPDJHSA-N 350.455 1.039 30 40 FDEB biogenic,in-vitro CCN(CC)c1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)c(O)c1 3904471 HICMMNJNFFORNQ-YRUBURHZSA-N 364.427 1.635 30 40 FDEB COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@@H]1c1ccc(F)cc1 9926598 KXEKBZSYTIVYET-HNNXBMFYSA-N 370.380 1.789 30 40 FDEB CN1CCN(C(=O)/C(=N/Nc2cccc(Cl)c2Cl)C(N)=S)CC1 25175394 XUZUUTKFPMPSAB-XDHOZWIPSA-N 374.297 1.821 30 40 FDEB CC(C)N1CCC(=NNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1 4935037 HXYFMXZVRZPCAA-UHFFFAOYSA-N 355.420 1.514 30 40 FDEB CC[C@@H](C)N(C(=O)COc1ccccc1C#N)[C@@H]1CCS(=O)(=O)C1 4959154 GCBAKUCJDRSGBX-UKRRQHHQSA-N 350.440 1.751 30 40 FDEB N#CCCN(Cc1cccnc1)S(=O)(=O)c1ccc2c(c1)OCCO2 42136830 SEDXDQWLXLUOSL-UHFFFAOYSA-N 359.407 1.957 30 40 FDEB C=C1[C@@H](O)[C@@H]2[C@@H](O)[C@@H](C)C[C@]2(O)C(=O)C(C)=C[C@@H]2[C@H](C[C@H]1O)C2(C)C 1772820016 NVDZRSWQWPPKAI-WPNPZRPWSA-N 350.455 1.204 30 40 FDEB biogenic O[C@H]1C=C[C@@H](O)[C@]23O[C@@]12C1(C=C[C@@H]3O)Oc2cccc3cccc(c23)O1 253476474 SNMGCHVOXFNCCF-OPOMMLRYSA-N 352.342 1.037 30 40 FDEB biogenic,in-vitro N#Cc1cccc(Cn2cc(S(=O)(=O)N3CCCCC3)ccc2=O)c1 49410364 DHBIUCXXEODTQN-UHFFFAOYSA-N 357.435 1.943 30 40 FDEB C=CCN1/C(=N\C(=O)CCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 101224982 IIEDWVBYPNEZPQ-NHYXNVPJSA-N 364.492 1.902 30 40 FDEB O[C@H]1C=C[C@@H](O)[C@]23O[C@@]12[C@H](O)C=CC31Oc2cccc3cccc(c23)O1 100066470 SNMGCHVOXFNCCF-DSEDUUINSA-N 352.342 1.037 30 40 FDEB biogenic,in-vitro C#CCN1CCN(C(=O)CSc2nc3ccccc3c(=O)n2CC)CC1 72312936 HENHROJAFMUTOG-UHFFFAOYSA-N 370.478 1.286 30 40 FDEB CCOc1cc(/C=N/n2c(S)nnc2CC)ccc1OCC(=O)O 408858734 LMUXHOJXVWCFJI-LZYBPNLTSA-N 350.400 1.874 30 40 FDEB C#CC(C)(C)NC(=O)CN1CC[C@@]2(CCC1=O)CC(=O)c1ccccc1O2 72327556 HOXDEFFMFUNPSV-NRFANRHFSA-N 368.433 1.931 30 40 FDEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCC(=O)O 254745306 LTNHQKZIPBZBID-UHFFFAOYSA-N 369.333 1.456 30 40 FDEB CCNS(=O)(=O)c1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1 12525937 JLNKOGSTEVDBOX-UHFFFAOYSA-N 365.436 1.657 30 40 FDEB N#C[C@@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)NC12CCCC2 14163118 GALBKDPRAXJVGV-QGZVFWFLSA-N 351.454 1.743 30 40 FDEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F)C1CC1 5321625 SJMFVAXABCVSMA-PQKGRCELSA-N 372.418 1.976 30 40 FDEB C=CCn1c(SCC(=O)NCC(F)(F)F)nc2ncccc2c1=O 31614844 IUDHSWJZEXQOGE-UHFFFAOYSA-N 358.345 1.748 30 40 FDEB COc1cccc(CN2/C(=N\C(C)=O)S[C@H]3CS(=O)(=O)C[C@H]32)c1 102609180 SASMRONLXWRSBV-PMLWWNAGSA-N 354.453 1.312 30 40 FDEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C)c1 101312508 VVQYBJXHNCTPID-PUSDIMDNSA-N 354.453 1.243 30 40 FDEB COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@@H]2c3ccccc3[C@H]1[C@@]2(C#N)C(=O)OC 100644192 UBGCZCPWHWFJNO-IDTLQRJASA-N 371.345 1.338 30 40 FDEB N#Cc1ccc(OCCN2CCN(CCNC(=O)c3ccco3)CC2)cc1 27279385 WJIRHFJNJHCQAC-UHFFFAOYSA-N 368.437 1.578 30 40 FDEB N#Cc1ncn(Cc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)n1 58174792 BOAWDVFCPCLXKP-UHFFFAOYSA-N 354.683 1.846 30 40 FDEB COC(=O)c1cccc(/C(O)=N/S(=O)(=O)c2ccc(Cl)nc2)n1 48490028 UJMSLJPHMCNXGA-UHFFFAOYSA-N 355.759 1.610 30 40 FDEB O=C(O)COc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc1 409176978 CXPSWJQVXSYRLQ-IRQMOJBFSA-N 354.362 1.681 30 40 FDEB Cc1nnc2ccc(N3C[C@@H]4CN(C(=O)c5cccc(C#N)c5)C[C@H]4C3)nn12 1888897187 IZHKISQVGJHAHC-IAGOWNOFSA-N 373.420 1.513 30 40 FDEB Cc1noc(C)c1S(=O)(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 23995651 JIZOQSLPRMBQAT-UHFFFAOYSA-N 360.439 1.670 30 40 FDEB N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 101314231 PCIKGKFQFOBTCD-INGRWJPNSA-N 367.427 1.336 30 40 FDEB CCn1cc(C#N)c(=O)n(CC(=O)N[C@@H](C)c2ccc(C(C)C)cc2)c1=O 10853370 QCBGINMQQMFCHC-AWEZNQCLSA-N 368.437 1.902 30 40 FDEB C=CCNC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1C1CC1 13001943 WXMMFYNMBXULCO-UHFFFAOYSA-N 358.423 1.835 30 40 FDEB Cn1cc(C(=O)N2C[C@H]3CN(c4ccc(C#N)cn4)C[C@@H]3C2)c(C(F)F)n1 1888863941 IHAQNQUSLWMYOW-CHWSQXEVSA-N 372.379 1.833 30 40 FDEB COc1nc(OC)nc(N2CCC(COc3cc(C#N)ccn3)CC2)n1 1889128343 ILPVMGQCWAYPKF-UHFFFAOYSA-N 356.386 1.451 30 40 FDEB Cc1cc(C)n(-c2ccc(N3CCN(c4ncccc4C#N)CC3)nn2)n1 73860798 WNFIQMNBSLAKJM-UHFFFAOYSA-N 360.425 1.872 30 40 FDEB C=CCn1c(C)nnc1SCc1cc(O)n2ncc(C(=O)OCC)c2n1 40114232 FAOSXFYIXFQIMT-UHFFFAOYSA-N 374.426 1.990 30 40 FDEB CCOc1cc(/C=N/N2C(=O)CSC2=S)ccc1OCC(N)=O 6960681 KRVYXXQNUGEXBW-OMCISZLKSA-N 353.425 1.144 30 40 FDEB C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc(NC(C)=O)cc1 8300602 ZJICCTYTVITAGI-YQQAZPJKSA-N 361.467 1.267 30 40 FDEB biogenic,in-vitro Cn1cc(CN2CCC[C@@]3(C[C@@H](Nc4cccc(C#N)n4)CO3)C2)cn1 107730691 AFZQEHHPFUCJTP-IEBWSBKVSA-N 352.442 1.922 30 40 FDEB COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(N)(=O)=O)cc1O 59488768 KVYBQIWNLPCJEB-LZYBPNLTSA-N 366.355 1.402 30 40 FDEB C=CCNC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccc(OC)cc1 408709789 HUUWITRCKSQVGM-UHFFFAOYSA-N 367.405 1.866 30 40 FDEB Cc1cc(C)c(C#N)c(N2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)n1 603855976 MVPUQMWQLPEDRD-UHFFFAOYSA-N 371.466 1.544 30 40 FDEB CC(C)(C)OC(=O)N1CCN(CC(=O)Nc2cc(C#N)ccc2O)C(=O)C1 72311690 ABYFIRAMMYWWEE-UHFFFAOYSA-N 374.397 1.282 30 40 FDEB C=C(Br)COc1ccc(S(=O)(=O)N2CCOCC2)cc1 72013863 XRDXZEVEASUHAT-UHFFFAOYSA-N 362.245 1.995 30 40 FDEB N#C[C@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@@H]2c1ccccc1Br 100215320 UXSXWGYSZGDEQT-KWCYVHTRSA-N 359.183 1.638 30 40 FDEB CCCN(CC(=O)Nc1ccccc1OC)C(=O)Cn1cnc(C#N)n1 21914919 NRSOAJRUVVKBQC-UHFFFAOYSA-N 356.386 1.036 30 40 FDEB C=CCN(CCc1ccccc1)C(=O)Cn1cnc2c(cnn2C)c1=O 58209783 LXBANQDQWYZPOA-UHFFFAOYSA-N 351.410 1.387 30 40 FDEB Cc1ccc(/C=c2/s/c(=C(/C#N)C(N)=O)n(-c3ccccc3)c2=O)cc1 2240627 WZBSEXDSJYYERU-IJKLSFDZSA-N 361.426 1.196 30 40 FDEB Cn1c(=O)c2nc(Sc3ccc(Cl)cc3)n(CC#N)c2n(C)c1=O 8716906 DJMDTQFGBSUNDO-UHFFFAOYSA-N 361.814 1.762 30 40 FDEB C=C(C)Cn1c(=O)c2c(nc(-n3nc(C)cc3C)n2CC(=C)C)n(C)c1=O 12516409 QQHJCPBOQOSVPU-UHFFFAOYSA-N 368.441 1.851 30 40 FDEB N#Cc1cc2c(N)c(C(=O)NCc3ccc4c(c3)OCO4)sc2nc1N 20080642 CXFGQCFLKBLFFW-UHFFFAOYSA-N 367.390 1.991 30 40 FDEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@H]2c1cccc(OC)c1OC 6819992 JCMCWRLKMVFZDA-KNHMANMVSA-N 373.405 1.960 30 40 FDEB COC(=O)C(=O)[C@H](C(=O)C=C(C)C)C(=O)C(=O)Nc1cccc(C(C)=O)c1 102942777 FZRZDRPTHIRIJC-OAHLLOKOSA-N 373.361 1.290 30 40 FDEB CCNC(=O)C[C@H]1S/C(=N\c2ccc(C)c([N+](=O)[O-])c2)N(C)C1=O 102876651 MZERRBVFTJYLKE-UWENYHRYSA-N 350.400 1.991 30 40 FDEB CC(=O)C[C@H]1[C@@]2([N+](=O)[O-])C=CC(=O)[C@@]1([N+](=O)[O-])CN(Cc1ccccc1)C2 102936421 XRTFBRIDWBEVBX-CGTJXYLNSA-N 373.365 1.267 30 40 FDEB N#CC1(NC(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)CCCC1 7019419 MRRGHHBIWYMICZ-IBGZPJMESA-N 352.394 1.332 30 40 FDEB C#CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NCc1ccco1 20503943 DBQXAVFRPPNMLW-YESZJQIVSA-N 360.527 1.519 30 40 FDEB biogenic,in-vitro C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](O)/C=C\[C@](C)(O)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12 33918269 QUQPZVOBOIBITF-UDNIYCQISA-N 362.422 1.980 30 40 FDEB N#Cc1nccnc1O[C@@H]1CCN(C(=O)NCc2ccc3c(c2)OCO3)C1 225804067 LPEKPOQNHSAKLH-CYBMUJFWSA-N 367.365 1.440 30 40 FDEB C=CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C(=O)O)ccc1C 556223010 NMWLSCIOLDMJCX-CYBMUJFWSA-N 373.452 1.057 30 40 FDEB CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 101306682 HDQPZALVHJSNFY-OVZRNVPMSA-N 352.481 1.940 30 40 FDEB CC1CCN(C(=O)CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)CC1 20795720 HATRGUIDJMHKJY-IBGZPJMESA-N 354.410 1.584 30 40 FDEB Cc1ccc([C@@H]2OC(=O)c3c(N)nc(N4CCOCC4)c(C#N)c32)cc1 1775938126 KLIBNWIBUYFDDZ-INIZCTEOSA-N 350.378 1.940 30 40 FDEB N/C(=N\O)N/N=C\c1cc(Br)cc(Br)c1O 5567055 RVXULOSKNOTEBK-BASWHVEKSA-N 351.986 1.545 30 40 FDEB O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/c2cccc([N+](=O)[O-])c2)cc1 1871124 IAXYGTUCVDSHIN-NTEUORMPSA-N 350.312 1.815 30 40 FDEB Cc1ccc(S(=O)(=O)O[C@@H]2[C@H]3OC(C)(C)O[C@@H]3[C@H]3OC[C@H]2O3)cc1 104034695 MAXRUCKEFQFGBA-SEBNEYGDSA-N 356.396 1.344 30 40 FDEB Cc1cc(C)nc(N/C(=N/S(=O)(=O)c2ncn[nH]2)NCCC(C)C)n1 20478020 JVPSXOHGPVBGLC-UHFFFAOYSA-N 366.451 1.004 30 40 FDEB Cc1c(C#N)c(NC(=O)CN2CCNC(=O)C2)n(C2CCCCC2)c1C 14183106 RCZVRLYKSNNRND-UHFFFAOYSA-N 357.458 1.852 30 40 FDEB C=CCN1CC2=C(C1=O)[C@H](c1cc(OC)c(OC)c(OC)c1)NC(=O)N2 4854789 RWZFHGRZPBBQJJ-HNNXBMFYSA-N 359.382 1.349 30 40 FDEB C=CCNS(=O)(=O)c1ccc(OCC(=O)OC)c(Br)c1 226686518 DROQZQQGMQQILZ-UHFFFAOYSA-N 364.217 1.465 30 40 FDEB COc1cc(/C=N\n2nnnc2N)cc(Br)c1OC(C)C 1143663 VTICZRKYDGUWQX-UUASQNMZSA-N 355.196 1.696 30 40 FDEB N#CCCNS(=O)(=O)c1ccc(C(=O)n2nc(N)c3ccccc32)cc1 57964155 FPQQRAVUMUMNCT-UHFFFAOYSA-N 369.406 1.499 30 40 FDEB CCNC(=O)C1(NC(=O)COc2ccc(C#N)cc2OC)CCCCC1 58202881 XABVSEQIRAVBSV-UHFFFAOYSA-N 359.426 1.901 30 40 FDEB CCO/N=C(\C)c1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1 13269085 HLIHGLSOEKZHKW-SFQUDFHCSA-N 354.428 1.932 30 40 FDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2 5396652 ASVKPASSMFFZKC-YGECLUPKSA-N 368.436 1.032 30 40 FDEB C=CCN1CCN(CC2=C(C(=O)OC)[C@@H](c3ccccc3)NC(=O)N2)CC1 67286663 JTYBBOZZTPFUPD-GOSISDBHSA-N 370.453 1.271 30 40 FDEB N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 9487620 WQXHAVTUEONYMW-QPEQGOCJSA-N 369.855 1.855 30 40 FDEB CC(C)(C#N)C(=O)N1CCC[C@@H](S(=O)(=O)N2CCc3ccccc32)C1 95999165 CEMUYZQUYWHICQ-OAHLLOKOSA-N 361.467 1.920 30 40 FDEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1)[C@@H]1CCCO1 5201780 PJVZAXWVYKIPBD-ZWZWITGSSA-N 366.464 1.467 30 40 FDEB C=CCN1CCO[C@@H]2CN(C(=O)c3c(C)nc4ccccn34)CC[C@H]2C1 1565551337 CNQYIOZJBGFKOV-DLBZAZTESA-N 354.454 1.992 30 40 FDEB COc1cccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCN2CCOCC2)c1 4170530 SPBPSVXGORPDIB-KRWDZBQOSA-N 360.410 1.312 30 40 FDEB C=CCNC(=O)[C@H](C)N1CCN(C(=O)COc2cccc(C)c2C)CC1 30155889 DSCNAVOZCWUGQW-KRWDZBQOSA-N 359.470 1.517 30 40 FDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1 101300163 MMCNRIZZJMJDFY-PMLWWNAGSA-N 353.469 1.374 30 40 FDEB Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccco1 102735795 GWPVYESNLZRZOY-IDTYTIONSA-N 358.398 1.603 30 40 FDEB CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C\c1ccc(OC)c(O)c1)N2 105628100 VSZFJFMFWYDMCT-DHZHZOJOSA-N 357.366 1.321 30 40 FDEB CCn1cc(C#N)c(=O)n(C[C@H](O)COc2ccc(C(C)(C)C)cc2)c1=O 28919883 NHHJTXDHXKZDLV-INIZCTEOSA-N 371.437 1.639 30 40 FDEB CN(CCC#N)C(=O)Cn1c(-c2cccc(Br)c2)noc1=O 58202913 TZZYKNWGLQBTSK-UHFFFAOYSA-N 365.187 1.638 30 40 FDEB Cn1c(NCCc2ccc(Br)s2)c(C#N)c(=O)n(C)c1=O 14315957 KDJRKKSFGNADRI-UHFFFAOYSA-N 369.244 1.434 30 40 FDEB CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C/c1cccc(OC)c1OC)N2 7713216 NZCSAFAQBWNUEF-BENRWUELSA-N 371.393 1.624 30 40 FDEB C[C@@H](OC(=O)c1cccc(-n2cnnn2)c1)C(=O)Nc1cccc(C#N)c1 9743242 YCYYEXGDUOPYMT-GFCCVEGCSA-N 362.349 1.718 30 40 FDEB C[C@H]1CN(/C(O)=N/CCC2Cc3ccccc3C2)CCN1S(C)(=O)=O 329241388 RQDNHBNSXSXLGJ-AWEZNQCLSA-N 365.499 1.671 30 40 FDEB CNC(=O)[C@H]1CC(=O)N(C2CN(Cc3ccc(C4(C#N)CC4)cc3)C2)C1 685940937 KZNFDIYKMSYYEB-HNNXBMFYSA-N 352.438 1.020 30 40 FDEB N#Cc1nnc2c(I)c(-c3ccccc3)nn2c1N 5902226 JAXCSMYUFDCREM-UHFFFAOYSA-N 362.134 1.850 30 40 FDEB CCOC(=O)c1cnc(SCC(=O)Nc2ccccc2C#N)nc1N 5969509 VJTJUDMGZKNWAD-UHFFFAOYSA-N 357.395 1.838 30 40 FDEB CCN=c1ccnc(N2CCN(c3nc4sccn4c3C#N)CC2)[nH]1 2086886909 BSDQLEXJSNYIOG-UHFFFAOYSA-N 354.443 1.238 30 40 FDEB N#C/C(C(N)=O)=c1/s/c(=C/c2cccs2)c(=O)n1-c1ccc(F)cc1 3289118 MJSJELMMNZEQDB-IHRRDAEPSA-N 371.418 1.088 30 40 FDEB CCN1CCC[C@H]1CN(CCN(C)C)S(=O)(=O)c1cccc(C#N)c1 58210353 BKDHMMOMMWUYGG-KRWDZBQOSA-N 364.515 1.595 30 40 FDEB C=CCNC(=O)c1cn(CC)c2cc(N3CCN(C)CC3)c(F)cc2c1=O 2196617 LNQPHKPXZXCJPM-UHFFFAOYSA-N 372.444 1.828 30 40 FDEB Cc1cc(=O)c(/C(O)=N/S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)c[nH]1 84068197 SUGMZJPKLFTKIG-UHFFFAOYSA-N 351.340 1.426 30 40 FDEB C=CCNS(=O)(=O)c1cccc(C(=O)N[C@H]2CCO[C@@H](C3CC3)C2)c1 95943391 DQPDGUYLJVZXLG-DOTOQJQBSA-N 364.467 1.838 30 40 FDEB C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]3CC[C@@](O)(C(=O)CO)[C@]3(C)C[C@@H]3O[C@@]312 503932779 FJCQSIDXADHVFH-JLFGZNCYSA-N 360.450 1.942 30 40 FDEB CS(=O)(=O)OCCCSCCSCCCOS(C)(=O)=O 73370229 JVFIUTHCNATAQW-UHFFFAOYSA-N 366.548 1.185 30 40 FDEB N#Cc1ccc(S(=O)(=O)N2CCC[C@@H](Oc3nccnc3C#N)C2)cc1 225491525 HRKFJTICKKUIRK-CQSZACIVSA-N 369.406 1.452 30 40 FDEB COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@@H]1c1ccccc1O 10339286 AGHLPPHBWJEMRF-HNNXBMFYSA-N 368.389 1.355 30 40 FDEB C=CCn1c(N/N=C/c2ccc(C)cc2)nc2c1c(=O)n(C)c(=O)n2C 3893385 XOXZVYGKTQVHLZ-YBFXNURJSA-N 352.398 1.374 30 40 FDEB biogenic C=CCOc1ccc(-c2nnn(CC(=O)N3C[C@@H](C)O[C@H](C)C3)n2)cc1 15081665 NLYTXHYZMVUDLT-ZIAGYGMSSA-N 357.414 1.541 30 40 FDEB CC(=O)Oc1cc(N(C)C)ccc1C=Nn1c(O)nc2ccccc2c1=O 409354199 ZZBIXLKKTYMTQN-UHFFFAOYSA-N 366.377 1.976 30 40 FDEB Cc1cnc(CC/N=C(/O)[C@@H]2CC=CC[C@@H]2C(=O)N2CCOCC2)nc1 329988403 HBWNAIJLIKHBAS-CVEARBPZSA-N 358.442 1.725 30 40 FDEB C=CCOc1ccc(Br)cc1C=C1C(=O)NC(=S)NC1=O 5830801 YRRQBUBAUAKASY-UHFFFAOYSA-N 367.224 1.928 30 40 FDEB Nc1nnc(/N=C/c2ccc([N+](=O)[O-])o2)n1/N=C/c1ccc([N+](=O)[O-])o1 16430367 NMNADUSEIIWUFS-PWSZKDBUSA-N 360.246 1.496 30 40 FDEB COc1ccc([C@H](O)CNC(=O)C(=O)Nc2ccccc2C#N)cc1OC 211089211 UECLYYQUNCRZSC-OAHLLOKOSA-N 369.377 1.364 30 40 FDEB C=CCN1/C(=N/C(=O)Cc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 5203773 KMOKRDQEJFRCCY-XJFZTKQQSA-N 350.465 1.512 30 40 FDEB C=CCN1C(=O)[C@@H]2[C@H](C(C)C)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 15972507 KKLGMHMENFHEAW-XLPNERPQSA-N 357.385 1.388 30 40 FDEB CC(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(N(C)C)cc1 1102282 BICZQZLPCRZWPS-SFHVURJKSA-N 373.453 1.369 30 40 FDEB CN(CCC#N)C(=O)COC(=O)c1ccccc1I 3284551 GJDQKJGDBDWIMU-UHFFFAOYSA-N 372.162 1.820 30 40 FDEB O=S1(=O)N=C(N(CCO)/N=C/c2ccc3c(c2)OCO3)c2ccccc21 1461799 CFCMMSJJUPEXDU-VCHYOVAHSA-N 373.390 1.193 30 40 FDEB Cc1csc([C@@H](C#N)C(=O)CSc2nnnn2C[C@H]2CCCO2)n1 9481112 IPTAMBMTBZIVFS-MNOVXSKESA-N 364.456 1.586 30 40 FDEB C[C@@H](OC(=O)c1ccccc1-n1cnnn1)C(=O)Nc1ccccc1C#N 9839506 ASKLJDJRDMSCMI-GFCCVEGCSA-N 362.349 1.718 30 40 FDEB Cc1nn(C)c2ncc(S(=O)(=O)Nc3nn(C(C)(C)C)cc3C#N)cc12 79020030 ACIBKVSURJRHTE-UHFFFAOYSA-N 373.442 1.901 30 40 FDEB C=C1[C@@H](O)[C@@H]2[C@@H](O)[C@@H](C)C[C@@]2(O)C(=O)/C(C)=C\[C@H]2[C@@H](C[C@H]1O)C2(C)C 257497546 NVDZRSWQWPPKAI-VOTQSWTJSA-N 350.455 1.204 30 40 FDEB biogenic,in-vitro C=CCN([C@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1 575422110 KWVZKBWTXBVMSP-OAHLLOKOSA-N 354.453 1.312 30 40 FDEB C=C1CC[C@@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C/C=C1\C(=O)OC[C@H]1O 3947468 BOJKULTULYSRAS-VIUMMPMTSA-N 350.455 1.963 30 40 FDEB COc1ccc(CO/N=C(/N)C2=C(N)C3(CCCC3)N(C)C2=O)cc1F 58370816 LXCJTZZAJKVGPR-UHFFFAOYSA-N 362.405 1.621 30 40 FDEB Cn1ccnc1[C@H](O)C1CCN(Cc2cnc3ccc(C#N)cn23)CC1 93454617 ZLJRMUTURAWGAL-GOSISDBHSA-N 350.426 1.885 30 40 FDEB COc1ccc(Cn2nnnc2SCC(=O)N[C@@](C)(C#N)C2CC2)cc1 16369043 IXGKFQGGFFANAP-KRWDZBQOSA-N 372.454 1.631 30 40 FDEB CC#CCCCC(=O)N(C)CCN(C)C(=O)CNC(=O)CCC(C)C 1775988746 FQXSJAYAAYCBJS-UHFFFAOYSA-N 351.491 1.649 30 40 FDEB COc1ccc(S(=O)(=O)N/N=C/c2cccc([N+](=O)[O-])c2O)cc1 1581990 AKNZPQJWRNKNMU-OQLLNIDSSA-N 351.340 1.621 30 40 FDEB Cn1cc(C(=O)N2C[C@@H]3CN(c4ccc(C#N)cn4)C[C@@H]3C2)c(C(F)F)n1 1888863940 IHAQNQUSLWMYOW-BETUJISGSA-N 372.379 1.833 30 40 FDEB O=C1COc2cc(/C(O)=N/S(=O)(=O)c3ccc(F)c(F)c3)ccc2N1 48616995 TVYPYNSAHJEHOZ-UHFFFAOYSA-N 368.317 1.989 30 40 FDEB CCOCCC/N=C(\NCc1ccc(OC)cc1)NCc1n[nH]c(C)n1 72301904 PVSSDDZVHSHRLX-UHFFFAOYSA-N 360.462 1.784 30 40 FDEB C=CCN1/C(=N\C(=O)Cc2cccc(C)c2)S[C@H]2CS(=O)(=O)C[C@@H]21 32501484 VMKRKMTWRKZNQQ-NHYXNVPJSA-N 364.492 1.821 30 40 FDEB CCn1c(=C(C#N)C#N)s/c(=C\c2ccc(Br)s2)c1=O 1776010953 KZEHWFACQUYOHR-YHYXMXQVSA-N 366.265 1.780 30 40 FDEB C[C@H](CN1CCCC1=O)NC(=O)N1CC[C@@H](B2OC(C)(C)C(C)(C)O2)C1 1776007735 VKVKSBRYDRYGOR-ZIAGYGMSSA-N 365.283 1.875 30 40 FDEB O=C(c1ccccc1F)N1CCC(/N=C(/O)N2CCn3ncnc3C2)CC1 329927877 LZNUAFUNPFCXQY-UHFFFAOYSA-N 372.404 1.452 30 40 FDEB CC[C@@H](C)N([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1 575421958 JSCBLDSFSOVRGQ-TZMCWYRMSA-N 356.469 1.535 30 40 FDEB C=CCN1C[C@H](C(=O)N2CCC[C@@H](c3n[nH]c4ncccc34)C2)CC1=O 12219372 SOHVSNIGNDUXIP-ZIAGYGMSSA-N 353.426 1.698 30 40 FDEB C=CCNC(=O)NC(=O)COC(=O)/C=C/c1ccc(OCC)c(OC)c1 4495441 DOFHHNRFFDWDKE-VQHVLOKHSA-N 362.382 1.662 30 40 FDEB N#Cc1cccc(N2C[C@]3(CCN(C(=O)CC4(O)CCC4)C3)CC2=O)c1 1614933772 QQXTUEWAJNRPRZ-LJQANCHMSA-N 353.422 1.819 30 40 FDEB COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@H]1c1ccccc1 4784857 SXHIMHBKKQPYGN-OAHLLOKOSA-N 352.390 1.650 30 40 FDEB C=C1C(=O)O[C@@H]2/C=C(/C)C[C@@H](O)/C=C(/CO)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12 104196280 LMMIAIJOVZTZBV-MWBNBTFWSA-N 362.422 1.982 30 40 FDEB C=CCn1c(Cn2nnc3ccccc32)nn(CN2CCOCC2)c1=S 26532301 YIPKRBQBUNJELZ-UHFFFAOYSA-N 371.470 1.683 30 40 FDEB N#Cc1cccnc1N1CCC(CNS(=O)(=O)c2cccnc2)CC1 70922312 GADMICJUUCWPQH-UHFFFAOYSA-N 357.439 1.543 30 40 FDEB N#CC[C@@]1(O)CCN(S(=O)(=O)c2ccnn2CCc2ccccc2)C1 598613560 JCHMANGACMIZDY-QGZVFWFLSA-N 360.439 1.165 30 40 FDEB COc1cc(O)c2c(c1)CCC[C@@H](O)[C@H](O)C(=O)C=CC[C@H](C)OC2=O 585660628 QXPNJMHRUZCEAP-BKGUAONASA-N 364.394 1.520 30 40 FDEB biogenic,in-vitro C=CCNC(=O)NC(=O)COC(=O)COc1cccc2c1OC(C)(C)C2 6032584 WIJZODOYXUYPPZ-UHFFFAOYSA-N 362.382 1.334 30 40 FDEB CC(C)N1CCC(NC(=O)Cn2cc(-c3cncc(C#N)c3)nn2)CC1 603217380 JXQFQPORFHJSRJ-UHFFFAOYSA-N 353.430 1.201 30 40 FDEB CCCCCCCCn1c(NCCOC)nc2c1c(=O)[nH]c(=O)n2C 101461888 QVXWUCYOTRFCOU-UHFFFAOYSA-N 351.451 1.842 30 40 FDEB C=CCNC(=S)/N=c1\sn(-c2ccc(F)cc2)nc1C(=O)NC 100479045 NOSYPJFODNHDGT-AQTBWJFISA-N 351.432 1.394 30 40 FDEB C=CCN1/C(=N\C(=O)Cc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 101225096 KMOKRDQEJFRCCY-QLXQBBHQSA-N 350.465 1.512 30 40 FDEB CC1(C)Cc2c(cnn2-c2ccccc2)C(=O)C1=C1C(=O)NC(=O)NC1=O 3172223 WPSXZNKZDOKXKY-UHFFFAOYSA-N 364.361 1.300 30 40 FDEB S=C(NCCCN1CCOCC1)N/N=C/c1ccc2ncccc2c1 12592265 ZARPEPSTPONEOZ-KGENOOAVSA-N 357.483 1.755 30 40 FDEB CNc1nc(/C=[N+](\[O-])c2ccc(N(C)C)cc2)c2ccc(=O)n(C)c2n1 12659545 KHNGHPWZBQGTOI-MYKKPKGFSA-N 352.398 1.697 30 40 FDEB biogenic CN(CC1OCCO1)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21 59478065 MQJLEBPDEFQAAQ-MGTDTEAMSA-N 365.470 1.818 30 40 FDEB biogenic COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 5306403 LHEXGHDMCRGRNJ-DDVQTAGUSA-N 358.416 1.074 30 40 FDEB CCOc1cc(/C=N/NC(=S)NC(C)C)ccc1OCC(=O)N(C)C 7040523 USBKPQWVVHQSEH-VCHYOVAHSA-N 366.487 1.759 30 40 FDEB Cc1nc2nc(N)nn2c(C)c1CCC(=O)OCc1ccc(C#N)cc1 7002065 ZSFVBNQHYWGFTJ-UHFFFAOYSA-N 350.382 1.871 30 40 FDEB NC1=C(c2nc3ccccc3c(=O)[nH]2)C(=O)CN1Cc1ccc(F)cc1 7996534 FJNWSYDFJFNVII-UHFFFAOYSA-N 350.353 1.774 30 40 FDEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 408875179 GTHUMSUBKZZYKX-UGKAPDLXSA-N 356.294 1.644 30 40 FDEB O=C1CCCC2=C1[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)n1ncnc1N2 12348863 XWLDINGFGWJKCI-OAHLLOKOSA-N 355.310 1.937 30 40 FDEB C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)OCC(=O)NC1(C#N)CCCC1 18359958 HYMCEOQHPVIWJQ-FEAKQIBJSA-N 369.421 1.700 30 40 FDEB CS[C@H]1CS(=O)(=O)C/C1=N\OC(=O)Nc1ccc([N+](=O)[O-])cc1 100951853 KQLSOZKBZMRIHR-IWQAVIMZSA-N 359.385 1.659 30 40 FDEB N#Cc1ccc(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 3260624 JCXKDGNKEFWVGG-UHFFFAOYSA-N 359.363 1.001 30 40 FDEB O=c1c(/C=N/[C@H]2CCS(=O)(=O)C2)c(N2CCCCC2)nc2ccccn12 27024468 NSZAXBBWCVHBLT-BXUJETTOSA-N 374.466 1.291 30 40 FDEB N#CCC[C@H](C#N)CN1CCC(NS(=O)(=O)c2cccs2)CC1 12895523 AMFISPJJGQEUME-CYBMUJFWSA-N 352.485 1.934 30 40 FDEB CC1(C)Cc2c(sc(NC(=O)CC(=O)N3CCOCC3)c2C#N)CO1 6759967 CDNWYCNQBFCOLU-UHFFFAOYSA-N 363.439 1.658 30 40 FDEB N#Cc1cc([N+](=O)[O-])cn(CC(=O)Nc2cccc3nsnc23)c1=O 19106410 JEXVVCDKWRRMQH-UHFFFAOYSA-N 356.323 1.272 30 40 FDEB C=CCn1c(SCC(=O)NC[C@@H]2CCCO2)nnc1-c1cccnc1 9114740 JSMUWAHDUQZUIM-AWEZNQCLSA-N 359.455 1.913 30 40 FDEB CS[C@@H]1C(C(=O)c2ccco2)=C(CC(=O)O)C(=O)N1C[C@@H]1CCCO1 62716359 LHFKOOCPCXVHBS-DYZYQPBXSA-N 365.407 1.944 30 40 FDEB C[C@@H](c1ccccc1)[C@@H](NCc1cc(O)n2ncc(C#N)c2n1)C(N)=O 1559872703 BKTLHTMIVKNKSW-MEDUHNTESA-N 350.382 1.054 30 40 FDEB C=CCN(CC=C)C(=O)COC(=O)/C(=C/c1ccccc1)n1nnnc1C 5210631 PVAQLQBTFMCANS-LGMDPLHJSA-N 367.409 1.723 30 40 FDEB CC(C)(C)OC(=O)CCOCCOCCOCCOCCOCC=O 96308241 VFKNETSNXAZWCJ-UHFFFAOYSA-N 364.435 1.000 30 40 FDEB in-vitro CCOc1cc(/C=N/n2cnc3ccccc3c2=O)ccc1OCC(N)=O 6960711 FUNRYIDRNMCVDW-LSHDLFTRSA-N 366.377 1.542 30 40 FDEB COCc1cc(C)n(CC(=O)Nc2ccccc2C(=O)OC)c(=O)c1C#N 810888 NRNTXYRVKCFNDU-UHFFFAOYSA-N 369.377 1.600 30 40 FDEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC(C)C)nnc12 3295616 KNLZNIFFQJODEU-UHFFFAOYSA-N 357.439 1.847 30 40 FDEB Cc1cccc(C)c1N1/C(=N\C(=O)CC#N)S[C@@H]2CS(=O)(=O)C[C@@H]21 101309954 NYXWKZYTPJRPOP-USHDUVECSA-N 363.464 1.819 30 40 FDEB COc1cccc(N2C(=O)NC(=O)[C@H](C=Nc3ccc(OC)nn3)C2=O)c1 408536896 TUUCOJZRZHJLOI-LBPRGKRZSA-N 369.337 1.095 30 40 FDEB C[C@@H]1CCCCN1S(=O)(=O)c1cccc(/C(O)=N/S(C)(=O)=O)c1 48479844 GQIDGRSDUARPDB-LLVKDONJSA-N 360.457 1.514 30 40 FDEB COc1ccc(N2/C(=N/C(C)=O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl 5158638 YJBOFEFGMNTVGD-RXASSTCNSA-N 374.871 1.970 30 40 FDEB CSc1ncc(C#N)c(N2CCC[C@H](C(=O)N3CCSCC3)C2)n1 1889102652 BPVDUOISCUSFLX-LBPRGKRZSA-N 363.512 1.862 30 40 FDEB CC(C)NC(=O)c1c2c(nn1C)CO[C@H](CNC(=O)C1(C#N)CCCC1)C2 1614928232 BBYWFYMATJWNGG-ZDUSSCGKSA-N 373.457 1.200 30 40 FDEB COc1ccc([C@H]2c3c(n(C(C)C)[nH]c3=O)NC(=O)[C@H]2[N+](=O)[O-])cc1O 100255083 PKZAWCOMEKEHPY-AAEUAGOBSA-N 362.342 1.201 30 40 FDEB N#Cc1nccnc1O[C@@H]1CCCN(C(=O)[C@@H]2Cc3ccccc3CO2)C1 225488080 KRSBUOKICOJQOX-AEFFLSMTSA-N 364.405 1.860 30 40 FDEB O=C(C[C@@H]1S/C(=N\C[C@H]2CCCO2)NC1=O)Nc1ccc(F)cc1 6671671 SHWVWQOUYILBDO-OLZOCXBDSA-N 351.403 1.921 30 40 FDEB COC(=O)c1ccc(C(=O)NS(=O)(=O)Cc2ccc(C#N)cc2)s1 42311858 GNWKFVGGXRMWDT-UHFFFAOYSA-N 364.404 1.666 30 40 FDEB COc1ccc(CCN2CCN(CC(=O)N[C@](C)(C#N)C3CC3)CC2)cc1 58192951 HUCDDKAZTZXVQW-OAQYLSRUSA-N 370.497 1.664 30 40 FDEB COCCN(CCOC)CC(=O)Nc1c(C#N)cnn1-c1ccccc1 58248474 XJOKNSYUBNIIAD-UHFFFAOYSA-N 357.414 1.277 30 40 FDEB N#Cc1ncn(CC(=O)/N=c2\sccn2Cc2ccccc2Cl)n1 14143652 ZUKYXGSPCWQGFQ-CYVLTUHYSA-N 358.814 1.842 30 40 FDEB N#Cc1nccnc1O[C@@H]1CCCN(C(=O)COCc2ccccc2)C1 225487216 OMLOWNQHLZMXMC-MRXNPFEDSA-N 352.394 1.935 30 40 FDEB CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@H]2CC[C@H]1C2 250701508 UXGPHGGQEIQWBL-SQRZCKLUSA-N 356.513 1.928 30 40 FDEB N#Cc1nccnc1O[C@@H]1CCCN(C(=O)c2cnn3c2OCCC3)C1 225487942 XTENBCAOGNKUBI-GFCCVEGCSA-N 354.370 1.011 30 40 FDEB C=CCN1/C(=N\C(=O)Cc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 101225094 KMOKRDQEJFRCCY-OVZRNVPMSA-N 350.465 1.512 30 40 FDEB C[C@H](C(=O)Nc1cccc(C#N)c1)N1CCN(CC(=O)N2CCCC2)CC1 22934725 YAVSPJBWSOZXKG-MRXNPFEDSA-N 369.469 1.125 30 40 FDEB CC(C)N(CC(N)=O)Cc1nc2sc3c(c2c(=O)n1CC#N)CCCC3 14093632 ZNLQBQQGOKXRLM-UHFFFAOYSA-N 373.482 1.556 30 40 FDEB COc1ccc2c(c1)[nH]c1c(=O)n(/N=C/c3ccc(O)cc3)c(=O)[nH]c12 9108591 YLYIZIGJGGPHMS-DJKKODMXSA-N 350.334 1.768 30 40 FDEB C=CCSc1nnc(NC(=O)c2cccc(S(=O)(=O)NC)c2)s1 21583457 YEFFFQHXHPNGGO-UHFFFAOYSA-N 370.481 1.977 30 40 FDEB Cn1ccc(C(=O)N2Cc3cccn3C[C@H](Oc3ccc(C#N)cn3)C2)n1 306133044 MACJHCDTYJGFFC-INIZCTEOSA-N 362.393 1.592 30 40 FDEB COc1cc(C(=O)N2CCN(C(=O)c3c[nH]c(C#N)c3)CC2)ccc1C 181228399 OPTXIFLECGNROK-UHFFFAOYSA-N 352.394 1.802 30 40 FDEB CCOc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCN2CCOCC2)cc1 4170670 ARJYOTOSBMOVJJ-SFHVURJKSA-N 374.437 1.702 30 40 FDEB CCN1/C(=N\C(=O)Cc2ccccc2OC)S[C@@H]2CS(=O)(=O)C[C@H]21 101315051 SZFYESHLIRDEGC-WWEKPDJXSA-N 368.480 1.355 30 40 FDEB COCc1cc(C)n(CC(=O)Nc2ccc(C(=O)OC)cc2)c(=O)c1C#N 810878 BLGRGPUBSXKWEH-UHFFFAOYSA-N 369.377 1.600 30 40 FDEB COC(=O)C1=C(C(C)=O)[C@H](c2ccc(OC)c(OC)c2)N2NN=NC2=N1 1417454 RKGRDZVWXTWPKC-AWEZNQCLSA-N 359.342 1.318 30 40 FDEB N#CC1(C(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)CCCC1 24449080 VHFKREYIAUSOOF-UHFFFAOYSA-N 368.503 1.335 30 40 FDEB C=CCNC(=O)COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 409117883 RMNMBOLISPPNSP-UHFFFAOYSA-N 374.462 1.889 30 40 FDEB CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 5266786 NDSKNMBPIYREKY-OTLCOXHYSA-N 368.436 1.427 30 40 FDEB COc1ccc(-c2noc(CCN3CCN(CCC#N)CC3)n2)cc1OC 72404094 UDIZEDLCOKMERA-UHFFFAOYSA-N 371.441 1.828 30 40 FDEB Cc1n[nH]c(C)c1CCC(=O)N1CCC[C@@H](Oc2nccnc2C#N)C1 225487618 XMXUHNUPILWXQH-CQSZACIVSA-N 354.414 1.691 30 40 FDEB O=C1Nc2ccccc2[C@@]1(O)CC(C[C@]1(O)C(=O)Nc2ccccc21)=NO 18153027 YSKMOSQVNSSMMV-KDURUIRLSA-N 367.361 1.277 30 40 FDEB CSc1ncc(C#N)c(N2CCC[C@@H](NS(=O)(=O)C3CC3)C2)n1 1889111436 KXHGKDNEBGBFDA-LLVKDONJSA-N 353.473 1.121 30 40 FDEB Cc1oc(-c2nc(C#N)c(N3CCCC3)o2)cc1S(=O)(=O)N(C)C 40288545 SHCPILXPTTUKBO-UHFFFAOYSA-N 350.400 1.965 30 40 FDEB Cc1nn(CC(=O)Nc2ccc(C#N)cc2)c(C)c1S(=O)(=O)N(C)C 7024207 STMOFZKTUCYDND-UHFFFAOYSA-N 361.427 1.261 30 40 FDEB COc1cccc(CN2/C(=N\C(C)=O)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 102675488 SASMRONLXWRSBV-LPPHJRPXSA-N 354.453 1.312 30 40 FDEB COC(=O)N1CCN(CC(=O)Nc2c(C#N)cnn2-c2ccccc2)CC1 58224852 KPPDXJKIGNORDP-UHFFFAOYSA-N 368.397 1.066 30 40 FDEB CCN1C[C@H](NC(=O)CCc2c(C)nc3c(C#N)cnn3c2C)C(C)(C)C1 1646585627 BBFMZCCUIFBLMY-KRWDZBQOSA-N 368.485 1.997 30 40 FDEB Cc1c(C(=O)Nc2nc3c(C#N)cccc3n2C)nnn1[C@@H]1CCNC1 952852457 ZARZRODYZXEMJE-GFCCVEGCSA-N 350.386 1.132 30 40 FDEB N#Cc1ccnc(N2C[C@H]3CN(S(=O)(=O)Cc4ccccc4)C[C@H]3C2)n1 1888873074 ILENHUADEIATGB-IYBDPMFKSA-N 369.450 1.246 30 40 FDEB C#CCn1/c(=N\C(=O)c2ccnn2C)sc2c(OC)ccc(OC)c21 101135060 UUHKUXWPRNSBOB-HTXNQAPBSA-N 356.407 1.828 30 40 FDEB COc1ccc(N2/C(=N\C(C)=O)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1 101312756 WTTWSNJTLGTVOM-JQQGEINESA-N 370.452 1.325 30 40 FDEB COc1ccc(/C=N/n2n[n+](C)c(C(=O)NCc3ccccc3)c2O)cc1 33436097 NZQXOPRXHYYBER-FYJGNVAPSA-O 366.401 1.234 30 40 FDEB C#Cc1cccc(NC(=O)CCNC2=NS(=O)(=O)c3ccccc32)c1 22409071 KPEQKVCTEQPLHK-UHFFFAOYSA-N 353.403 1.735 30 40 FDEB Cc1ccc(/C(N)=N/OC(=O)C[C@](O)(c2nccn2C)C(F)(F)F)cc1 24992918 GNPLMYSGCSZJAY-HNNXBMFYSA-N 370.331 1.732 30 40 FDEB O=C(C[C@H]1NC(N/N=C\c2ccccc2)=NC1=O)Nc1ccc(F)c(F)c1 61721543 UNAOLPOFNXXWKQ-IZBZYRJBSA-N 371.347 1.772 30 40 FDEB C/N=C1\S[C@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)C(=O)N1C 12539381 REJQZHOOWJQNEB-PHIZWAGYSA-N 352.372 1.492 30 40 FDEB CCCCc1noc(CS(=O)(=O)CC(=O)Nc2cccc(C#N)c2)n1 36396430 SWVMJJZLGOKNMD-UHFFFAOYSA-N 362.411 1.837 30 40 FDEB N#CCOc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409358215 KRDBMNCCKSSLLG-UHFFFAOYSA-N 365.305 1.795 30 40 FDEB O=S(=O)(NCC#CCN1CCCC1)c1ccc(Br)s1 75164728 YEFLIKPEFBZZFO-UHFFFAOYSA-N 363.302 1.888 30 40 FDEB C[C@H]1C[N+]2(CNC(=O)c3ccccc3O)C[C@H](C)O[B-]2(c2ccccc2)O1 195792735 BILRZUUAUCZCLQ-WOIHHHHRSA-N 368.242 1.580 30 40 FDEB CCOC(=O)[C@H](C(C)=O)/C(=N\Nc1ccccc1[N+](=O)[O-])NC(C)=O 100998776 POMPJOMKUNLLRP-CYBMUJFWSA-N 350.331 1.225 30 40 FDEB C#CCNS(=O)(=O)c1ccc(C(=O)N(Cc2cnn(C)c2)C(C)C)cc1 58304861 SYBCVQNVQAMSBX-UHFFFAOYSA-N 374.466 1.382 30 40 FDEB CC(C)[C@@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccc2c(c1)OCCO2 12755741 HOFADUFEKSRRFS-MRXNPFEDSA-N 370.409 1.536 30 40 FDEB C#CCOc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1OC 17185559 SELHISDZGKHGLM-JYRVWZFOSA-N 363.416 1.993 30 40 FDEB N#C[C@H](C1=NS(=O)(=O)c2ccccc21)c1nc2ccccc2c(=O)[nH]1 6161433 HKSSWSGBYXFWHJ-GFCCVEGCSA-N 350.359 1.722 30 40 FDEB C[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)NC2(C#N)CCCC2)C1=O 14136990 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N#Cc1cccnc1N1C[C@H]2CN(S(=O)(=O)Cc3ccccc3)C[C@H]2C1 1888869605 MLTCHUQGIUQOJF-HDICACEKSA-N 368.462 1.851 30 40 FDEB CN1CCN(CC#CCOC2CCN(C(=O)c3cscn3)CC2)CC1 1889072264 OEGZHJFGJILWEN-UHFFFAOYSA-N 362.499 1.015 30 40 FDEB N#CCCN(Cc1ccccn1)C(=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 108457073 PBPYWBWSKDFGBP-LBTBCDHLSA-N 364.405 1.131 30 40 FDEB C=CCN1C(=O)/C(=C/c2cc(Br)ccc2O)C(=O)NC1=S 4689285 ZXPGZFWKJVQOPX-JXMROGBWSA-N 367.224 1.967 30 40 FDEB N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 6659212 PCIKGKFQFOBTCD-QLTQQZPISA-N 367.427 1.336 30 40 FDEB COC(=O)[C@@](C)(c1ccccn1)N(C)S(=O)(=O)c1cccc(C#N)c1 95461682 KIWLTQQVBFLRDN-QGZVFWFLSA-N 359.407 1.662 30 40 FDEB C#CCOC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2OC)C1 73635764 YIFBMHRRVXVGKF-JTQLQIEISA-N 352.184 1.987 30 40 FDEB O=C(C[C@H]1S/C(=N/N=C2\CSC(=O)N2)NC1=O)Nc1ccccc1 12378591 FIGOVWQUICFBRE-SECBINFHSA-N 363.424 1.373 30 40 FDEB C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(Cc2ccc(C#N)cc2)C1=O 9885600 LLXSNSKTQCECDN-LJQANCHMSA-N 373.376 1.501 30 40 FDEB N#Cc1nccnc1O[C@@H]1CCCN(C(=O)[C@H]2Cc3ccccc3CO2)C1 225488014 KRSBUOKICOJQOX-SJLPKXTDSA-N 364.405 1.860 30 40 FDEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1 97968449 DFPOSWLDOXAGON-DDGKQPTKSA-N 358.416 1.074 30 40 FDEB CN(C1=NS(=O)(=O)c2ccccc21)[C@H]1CCN(c2ccc(C#N)nc2)C1 1888876083 CVHYRTATXYSTOG-HNNXBMFYSA-N 367.434 1.613 30 40 FDEB O=C(O)C[C@H]1C[C@H](O)CC/C1=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 104226227 ZJMDADJFELHGPA-YDXGPURUSA-N 352.303 1.907 30 40 FDEB C=CC(C)(C)OC[C@@H](O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 22918148 KYFRJBBPYSLQDH-KRWDZBQOSA-N 362.470 1.875 30 40 FDEB CN(CCC#N)C(=O)Cn1nnc(-c2cc(F)ccc2Br)n1 58367578 PPZZXKNCRBTOQJ-UHFFFAOYSA-N 367.182 1.614 30 40 FDEB CC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccccc1 6275698 MXPYUXIAIVKKJL-INIZCTEOSA-N 372.402 1.823 30 40 FDEB COc1ccc(N2/C(=N/C(C)=O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1 5375472 WTTWSNJTLGTVOM-NCJNIDAQSA-N 370.452 1.325 30 40 FDEB CO/N=C1\c2sccc2[C@H](NC(=O)CNC(=O)OC(C)(C)C)[C@H]1O 32068626 PIKJXCUVKRYVNV-USSPLFOTSA-N 355.416 1.155 30 40 FDEB CC(C)C(=O)NC[C@@H]1CCC2(CN(C(=O)c3cccc(C#N)c3)C2)OC1 575406261 YSNQTRGZTFZJBA-INIZCTEOSA-N 355.438 1.952 30 40 FDEB COc1ccc(-c2nc(C#N)c(NCCN3CCOCC3)o2)cc1OC 20357580 TUPODWZKWUEXHN-UHFFFAOYSA-N 358.398 1.975 30 40 FDEB CO[C@H]1OC[C@H]2OC(C)(C)O[C@@H]2[C@@H]1OS(=O)(=O)c1ccc(C)cc1 4789797 KTMSTUJYKUUYGJ-QPSCCSFWSA-N 358.412 1.592 30 40 FDEB C#CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OC)c(OC)c1)CC(=O)N2 4944348 RMQSHJFFYXDAPE-NSHDSACASA-N 371.418 1.987 30 40 FDEB C=CCN1/C(=N/C(=O)Cc2cccs2)S[C@H]2CS(=O)(=O)C[C@H]21 5321373 CUTWWXKAWXTYEI-JLYMINNFSA-N 356.494 1.574 30 40 FDEB C=CCOc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)N(C)C)C2)cc1 38756301 STNYEFMGXXPNLY-AWEZNQCLSA-N 367.471 1.708 30 40 FDEB N#Cc1ccc(N2C[C@H]3CN(S(=O)(=O)c4ccccc4F)C[C@H]3C2)nc1 1888890063 HYGCHKXQOUXRFC-GASCZTMLSA-N 372.425 1.849 30 40 FDEB Cc1cc(C)n(CCN2C(=O)NC(=O)[C@@H]2Cc2ccccc2)c(=O)c1C#N 31814269 VNFGAYIAGXKEGV-KRWDZBQOSA-N 364.405 1.500 30 40 FDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@@H](c1ccco1)N(C)C 22381324 AWKAKUWPGMZVJL-INIZCTEOSA-N 356.426 1.808 30 40 FDEB O=c1[nH]cc(/N=C/c2cc(Br)c(Br)o2)c(=O)[nH]1 3172552 FBEQAHKAPCPCOP-SWGQDTFXSA-N 362.965 1.932 30 40 FDEB CCN(/N=C/c1cc(Br)cs1)c1cc(=O)n(C)c(=O)[nH]1 4703201 KKYAMNOXEILYIP-MKMNVTDBSA-N 357.233 1.758 30 40 FDEB COc1cccc(N2/C(=N/C(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 5246976 XIUIXJYRWHLOGJ-RGHHBTPQSA-N 365.436 1.210 30 40 FDEB COC[C@H]1CN(C(=O)Nc2ccn(-c3cccc(F)c3C#N)n2)CCO1 513117114 AYNAXUVOOKBFPA-GFCCVEGCSA-N 359.361 1.762 30 40 FDEB N#Cc1ccccc1COC(=O)CCNC1=NS(=O)(=O)c2ccccc21 5231070 PSRPHPPKZOMDEP-UHFFFAOYSA-N 369.402 1.730 30 40 FDEB N#Cc1c[nH]c(=Nc2cc(C[C@H]3COCCN(CCO)C3)ccn2)s1 2037849817 OKPMIQJTLKNKJT-CQSZACIVSA-N 359.455 1.058 30 40 FDEB C(=N/Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1)\c1cccnc1 59392141 WROMUXBMCNSMFE-XSFVSMFZSA-N 368.445 1.540 30 40 FDEB C=CCc1cc(CN2CCN(C(=O)[C@@H]3CCCO3)CC2)c(O)c(OC)c1 12914503 ONXFJHPQDKYRAX-KRWDZBQOSA-N 360.454 1.953 30 40 FDEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])ccc1OCC(N)=O 409083321 ADRFCUCXOPVIAW-DJKKODMXSA-N 359.342 1.699 30 40 FDEB C=CCNC(=O)CCc1nnc2n(CC(C)C)c(=O)c3sccc3n12 35528527 CNAFJNGIFYNTCN-UHFFFAOYSA-N 359.455 1.997 30 40 FDEB N#Cc1nccnc1O[C@@H]1CCN(C(=O)[C@@H]2OCCc3ccccc32)C1 225803409 KGXFUIISSSYLRD-RHSMWYFYSA-N 350.378 1.642 30 40 FDEB C=CCOC(=O)[C@H]1[C@H](c2cccc(OC)c2)c2c(O)n[nH]c2C[C@]1(C)O 4908677 FXSIRFOWSICKNB-OGWOLHLISA-N 358.394 1.908 30 40 FDEB C=CC(c1c(O)c2cccnc2[nH]c1=O)c1c(O)c2cccnc2[nH]c1=O 6158394 XMLKKYGZKHMNRF-UHFFFAOYSA-N 362.345 1.889 30 40 FDEB CCOc1ccc(N2/C(=N\C(C)=O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 101309207 GSUYXYRJAHRDNT-PMLWWNAGSA-N 354.453 1.707 30 40 FDEB N#CCCN1CCN([C@@H](C(=O)O)c2cn(CC(=O)O)c3ccccc23)CC1 36358721 ORIRKHODBVRDSW-GOSISDBHSA-N 370.409 1.383 30 40 FDEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc([N+](=O)[O-])c1O 409183658 TZWBIBJLBXUDPU-MNRSNJDWSA-N 371.349 1.840 30 40 FDEB COC(=O)C/C(=N\Nc1nc2sc(C)c(C)c2c(=O)[nH]1)C(=O)OC 36046590 QYYZEYQEAMSOEQ-CAOOACKPSA-N 352.372 1.105 30 40 FDEB Cc1cc(C)n(CCN2C(=O)NC(=O)[C@H]2Cc2ccccc2)c(=O)c1C#N 95479302 VNFGAYIAGXKEGV-QGZVFWFLSA-N 364.405 1.500 30 40 FDEB N#CCc1cccc(S(=O)(=O)N2CCC[C@H](n3cc(C(=O)O)cn3)C2)c1 619471331 FTPDDJRAGQKDHW-HNNXBMFYSA-N 374.422 1.673 30 40 FDEB CC(=O)Oc1cccc2c1C(=O)[C@H]1C[C@@H](O)[C@@]3(C=O)OC(C)(C)O[C@@]2(C)[C@H]13 5028844 TYDYLQAMRTUXFG-RRFZCBLBSA-N 374.389 1.741 30 40 FDEB Cc1ccc(S(=O)(=O)/N=C(\O)N2CCN(c3ccccn3)CC2)cc1 19594322 HTHVTUCYOKDXNY-UHFFFAOYSA-N 360.439 1.815 30 40 FDEB N#Cc1ccc(NC(=O)c2c3c(nn2[C@H]2CCS(=O)(=O)C2)CCC3)cc1 585188787 QAYKKXSVORZISQ-AWEZNQCLSA-N 370.434 1.855 30 40 FDEB N#Cc1cccc(NC(=O)CN2C(=O)C(=O)N(Cc3cccs3)C2=O)c1 32814379 NRAGVPBKZOAADS-UHFFFAOYSA-N 368.374 1.549 30 40 FDEB C/C(=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc(O)cc1 12579681 XMCOLBOZDHHJLZ-CXUHLZMHSA-N 350.356 1.784 30 40 FDEB C=CCNS(=O)(=O)c1cccc(C(=O)N[C@@H]2CCO[C@@H](C3CC3)C2)c1 95943390 DQPDGUYLJVZXLG-NVXWUHKLSA-N 364.467 1.838 30 40 FDEB Cc1cccc(OCCN2C(=O)/C(=N\NC(N)=S)c3ccccc32)c1 46084819 QSTFDPNONJGWNA-SILNSSARSA-N 354.435 1.958 30 40 FDEB C=CCNC(=O)c1ccc2c(c1O)[C@H](O)[C@]1(O)[C@@H](C[C@H]3C[C@@H]1C3(C)C)O2 257294483 QUJPVCAPGYMHQQ-WYVDCUAHSA-N 359.422 1.900 30 40 FDEB Cc1cccc(C)c1OCCO/N=C(\N)C1=C(N)C2(CCCC2)N(C)C1=O 70004760 LBNGIKSBWWANRJ-UHFFFAOYSA-N 372.469 1.969 30 40 FDEB NC(=O)COc1ccc(/C=N/Nc2nnc3c(n2)[nH]c2ccccc23)cc1 16525509 HLQSDHFQKVATNE-AWQFTUOYSA-N 361.365 1.816 30 40 FDEB CCOc1ccc2nc(N=C3NCN(C(C)(C)CO)CN3)nc(C)c2c1 20634176 XVLPQCUBICLSTI-UHFFFAOYSA-N 358.446 1.505 30 40 FDEB N#Cc1ncn(CCNC(=O)N2CCN(c3cccc4[nH]ccc34)CC2)n1 527934649 SWQRXFACRNJCCJ-UHFFFAOYSA-N 364.413 1.163 30 40 FDEB C=C[C@@H]1OCC[C@H]1NC(=O)N[C@H]1C[C@H](C)S(=O)(=O)c2sccc21 334108602 ZYBBAWQTPNORAA-RYDUCSDGSA-N 356.469 1.998 30 40 FDEB CCN=c1cc(C)nc(N2CCN(c3ncc(C#N)cc3Cl)CC2)[nH]1 1889119664 YXMHDXYCPKUOOS-UHFFFAOYSA-N 357.849 1.885 30 40 FDEB O=S(=O)(N=C1NCN(C2CC2)CN1)c1ccc(Br)cc1 30874746 XZZVUMMFYMZKGD-UHFFFAOYSA-N 359.249 1.066 30 40 FDEB CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(Cc2ccc(C#N)cc2)c1=O 6509159 QXGVRUBUBJSBRJ-UHFFFAOYSA-N 374.400 1.763 30 40 FDEB COCCN(CCC#N)C(=O)c1nn(-c2ccccc2F)c(C)cc1=O 75582706 MIUZPOVVRJVEAY-UHFFFAOYSA-N 358.373 1.682 30 40 FDEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1O 409042378 KKZCOOUNTCMUNN-IMWOSCBPSA-N 357.322 1.450 30 40 FDEB C=CCN1CCN(c2ncc(S(=O)(=O)c3ccccc3)c(N)n2)CC1 71771899 MIYZGGUSJSMQPK-UHFFFAOYSA-N 359.455 1.200 30 40 FDEB N#CCN1CCN(C(=O)c2ccccc2I)CC1 54366440 NOOZQFQTPGIVRS-UHFFFAOYSA-N 355.179 1.573 30 40 FDEB CCn1c(=O)[nH]c2cc(C(=O)N(CCC#N)Cc3ccco3)ccc2c1=O 58190708 KVWIPJHTRFQQHO-UHFFFAOYSA-N 366.377 1.859 30 40 FDEB C=CCNC(=O)c1ccc(C)c(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1 6739171 AXZRPJKILZMZFP-KGLIPLIRSA-N 365.480 1.591 30 40 FDEB CC(C)n1c(N/N=C\c2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C 33335023 BUEDSQCXEZVVMF-OCKHKDLRSA-N 358.377 1.600 30 40 FDEB Oc1ccc(/C=N\Nc2nncn2/N=C\c2ccc(O)c(O)c2)cc1O 32110927 ZZCOACBTCJFWEN-YWALZNEZSA-N 354.326 1.429 30 40 FDEB CN(C)C(=O)[C@H]1C[C@H](S)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1 32098679 VGLBNJWGUYQZHD-QWHCGFSZSA-N 353.400 1.692 30 40 FDEB N/C(=N/[N+](=O)[O-])N/N=C\c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 50446550 NACCBCCUGNEWTP-UUASQNMZSA-N 352.694 1.938 30 40 FDEB C[C@H](OC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)Nc1cccc(C#N)c1 10795303 VOOXDBJWUKLYEU-NSHDSACASA-N 373.390 1.390 30 40 FDEB COC(=O)c1cccc(OCCn2c(=O)c(C#N)cn(C3CC3)c2=O)c1 58174274 BGGICSGGAZHJDJ-UHFFFAOYSA-N 355.350 1.082 30 40 FDEB COc1ccccc1NC(=O)COc1ccc(/C=N/NC(N)=S)cc1 409006751 KSAFFHXZIOGKFW-VXLYETTFSA-N 358.423 1.880 30 40 FDEB Cc1nn(CC(=O)NCCNc2cccc(F)c2C#N)c(C)c1[N+](=O)[O-] 47332575 CWUNISPRTOBCEA-UHFFFAOYSA-N 360.349 1.647 30 40 FDEB CC1(C)OB([C@@H]2CCN(C(=O)NC[C@]3(C)CCC(=O)NC3)C2)OC1(C)C 1776007687 UGQYZWAUXSZVRC-FZKQIMNGSA-N 365.283 1.780 30 40 FDEB C=CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C)c(C)cc1C 575424979 WMUIIQJSGWLCTA-HNNXBMFYSA-N 357.497 1.976 30 40 FDEB 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O=C(NC/C(O)=N/c1nc(Cc2ccc(F)cc2)n[nH]1)c1cnccn1 95479324 QDOQOQSBBSLMKC-UHFFFAOYSA-N 355.333 1.343 30 40 FDEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)NS(=O)(=O)Cc1ccccc1C#N 42305953 ANLCFYOAOALWOG-CYBMUJFWSA-N 369.402 1.843 30 40 FDEB NS(=O)(=O)c1ccc(N/N=C2/C(=O)Nc3ccccc32)c([N+](=O)[O-])c1 12490472 YXVPTXSKLJYZSK-UHFFFAOYSA-N 361.339 1.011 30 40 FDEB CC(=O)O[C@H]1C=CC[C@H]2C(=O)C3=C(C(=O)c4ccccc4C3=O)C(=O)[C@H]12 104153715 ZWBPPZICKXFYCI-RDBSUJKOSA-N 350.326 1.638 30 40 FDEB Cc1cc(C)c(CNC(=O)C2CCN(c3ccc(C#N)cn3)CC2)c(=O)[nH]1 24032526 ZILHXNQQNRQERJ-UHFFFAOYSA-N 365.437 1.791 30 40 FDEB C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@]2(O)[C@H](O)CO 118934474 UMAIDVARGWSZLM-MNWLJHKSSA-N 360.450 1.558 30 40 FDEB CC1CCN(C(=O)CO/N=C(/N)c2ccc(CN3CCOCC3)cc2)CC1 58010352 QIEGZVVAPXVSMN-UHFFFAOYSA-N 374.485 1.414 30 40 FDEB CNC(=O)[C@H]1CN(C(=O)COc2cccc(C#N)c2)c2ccccc2O1 65609771 LECCZSNNKISNRV-QGZVFWFLSA-N 351.362 1.477 30 40 FDEB CS[C@H]1C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(CC(=O)O)C(=O)N1C 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FDEB CN(C)c1cnc(C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)cn1 611289503 WOIRFAYSODDWFS-UHFFFAOYSA-N 364.453 1.762 30 40 FDEB CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@H]1[C@@H](N(C)C)[C@@H](O)[C@]2(C)[C@]12CO2 5461323 OUZMXLBDQGEHAL-TVRUUFEMSA-N 351.443 1.123 30 40 FDEB N#Cc1ccc(N2C[C@@H]3CN(S(=O)(=O)c4ccccc4)C[C@H]3C2)cn1 1888890244 QRLQQXDLXALKTH-HUUCEWRRSA-N 354.435 1.710 30 40 FDEB N#CCCN(C(=O)Cn1cc([N+](=O)[O-])cc(C#N)c1=O)c1ccccc1 31757795 XTCGSIFBNXFEJP-UHFFFAOYSA-N 351.322 1.575 30 40 FDEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCO)[C@@H]2c2ccncc2)cc1 102715709 XWMXFIKFYJVZKO-IBOXJLQUSA-N 354.362 1.504 30 40 FDEB NC(=O)C1CCN(/C=N/c2nc3ccccc3nc2N2CCOCC2)CC1 12982027 XPJPRVYEZLJPBO-FYJGNVAPSA-N 368.441 1.324 30 40 FDEB O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@@H]2c2cccc(O)c2)c2ccccc21 18201096 NTKRCONBBFYODN-CYBMUJFWSA-N 359.341 1.934 30 40 FDEB CCOC(=O)N[C@@H]1CCCN(S(=O)(=O)Cc2ccc(C#N)cc2F)C1 97104236 UMMLFOSBOSPQOU-CQSZACIVSA-N 369.418 1.738 30 40 FDEB CC(C)c1nc2n(n1)C[C@H](/N=C(/O)[C@@H]1COCCN1CC(F)F)CC2 329392384 UDLUYCBOBGCHKN-NEPJUHHUSA-N 357.405 1.639 30 40 FDEB N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@H]2CC[C@H]1C2 245228901 INKMQMNENJIZJV-OZVKTBKLSA-N 353.469 1.186 30 40 FDEB CC(C)(C)C(=O)ON1CCN(C(=O)OCc2ccccc2)[C@H](C(=O)O)C1 12359346 LCSRJDYJFIWKSV-AWEZNQCLSA-N 364.398 1.898 30 40 FDEB CC(=O)C1=C(O)C(=O)N(CC(N)=O)[C@H]1c1ccc(Br)cc1 1097611 VCSMUAJZHYYDEP-LBPRGKRZSA-N 353.172 1.219 30 40 FDEB CO[C@H]1OC[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]2OC(C)(C)O[C@H]12 4887655 XORNPWIQPIULNC-XGUBFFRZSA-N 358.412 1.592 30 40 FDEB Cc1ccc(N2/C(=N\C(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1C 101318188 UWUYSWNARLUIRM-HJUNTIBCSA-N 363.464 1.819 30 40 FDEB CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1 5363082 ZIQXXHQGFDVRMS-QGZVFWFLSA-N 362.386 1.872 30 40 FDEB CCN(CC)[C@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccccc1 14159935 AVJKDGRVAIRCJZ-MRXNPFEDSA-N 355.442 1.451 30 40 FDEB C=CCOc1c(Br)cc(/C=N\Nc2nncn2N)cc1OC 35189333 PYQYYUNRVXXAPL-APSNUPSMSA-N 367.207 1.774 30 40 FDEB C=CCNC(=S)Nc1nc(N2CCCCC2)cc(N2CCOCC2)n1 225924100 GZDMGRUKSDNFIB-UHFFFAOYSA-N 362.503 1.776 30 40 FDEB N#CCCNC(=O)COC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2 11548433 DYFHEFXIHBEYLL-UHFFFAOYSA-N 356.357 1.687 30 40 FDEB Cc1noc(C)c1CC(=O)N1C[C@@H]2CN(c3ccc(C#N)cn3)C[C@H]2C1 1888863922 FSWLOGNSDDSAAB-HOTGVXAUSA-N 351.410 1.695 30 40 FDEB CS(=O)(=O)OC[C@@H]1[C@@H]2C[C@H](C[C@@H]2OS(C)(=O)=O)[C@@H]1c1ccccc1 104051621 YDQFQYZTWXYECS-LEOABGAYSA-N 374.480 1.747 30 40 FDEB C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1ccc(O)cc1 4192769 CIVFXUCXQYCWNB-CYBMUJFWSA-N 355.350 1.329 30 40 FDEB COc1ccc(/C=N/NC(N)=S)cc1OS(=O)(=O)c1ccccc1 2772203 FLCKPMNUAZNKDE-LICLKQGHSA-N 365.436 1.630 30 40 FDEB C#CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccccc1 20503934 JPPKBHSVXPZWRP-OKZBNKHCSA-N 361.511 1.240 30 40 FDEB biogenic,in-vitro COC(=O)/C(=N\O)[C@H](C(=O)C=C(C)C)C(=O)C(=O)Nc1ccccc1C 102980877 KMLZUNUPNDWMJH-HGVMIPIXSA-N 360.366 1.657 30 40 FDEB CCOC(=O)[C@H](CSC(=O)/C=C(\C)C(=O)O)NC(=O)OC(C)(C)C 2576488 YOXPUGHVZRVDQO-PCYYEKQGSA-N 361.416 1.734 30 40 FDEB N#Cc1c(COC(=O)Cn2c(=O)[nH]c(=O)c3ccccc32)cn2ccccc12 13000698 YLCBOUIXEPFTEX-UHFFFAOYSA-N 374.356 1.558 30 40 FDEB N#Cc1ccc(N2CCC(C(=O)Nc3nc(CC(N)=O)cs3)CC2)nc1 14167040 SXZVPZKVFXDZHG-UHFFFAOYSA-N 370.438 1.293 30 40 FDEB N#CCOc1c(C=Nn2c(O)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409347455 PTGVDAPOIVIESO-UHFFFAOYSA-N 365.305 1.795 30 40 FDEB CCn1cnc2c(N3C[C@@H]4CN(c5ncccc5C#N)C[C@H]4C3)ncnc21 1888897775 LVXHVLXVVMDTBW-GJZGRUSLSA-N 360.425 1.685 30 40 FDEB C=CCN1CCO[C@@H]2CN(C(=O)c3ccc4c(c3)CC(=O)N4)CC[C@H]2C1 1565546130 ULMALQMEGZTTOC-MAUKXSAKSA-N 355.438 1.530 30 40 FDEB C=CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl 2345199 JCGYUZCLRYCMAZ-UHFFFAOYSA-N 360.801 1.700 30 40 FDEB COc1ccc([C@@H](NS(=O)(=O)N(C)CCC#N)c2nccn2C)cc1 45799040 ZSTRLBYZAFHZMF-OAHLLOKOSA-N 363.443 1.198 30 40 FDEB C=CCNC(=O)NC(=O)CSc1nnc(-c2ccncc2)n1CCC 3559329 COQNATYTOUSTOU-UHFFFAOYSA-N 360.443 1.854 30 40 FDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1 9183977 ZYIVPKUPDXTTBX-ILTLUCJLSA-N 356.444 1.485 30 40 FDEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2 408724076 DSAQDDQUFGZPIQ-GOOXXOKZSA-N 369.333 1.855 30 40 FDEB COC(=O)[C@H](C)Oc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1 409354943 BDEDJFRWNFSPRG-LBPRGKRZSA-N 367.361 1.925 30 40 FDEB C=CCN1/C(=N\C(=O)Cc2ccc(C)cc2)S[C@H]2CS(=O)(=O)C[C@H]21 32501490 LBCIRFZZIAABSV-YTRIFDNDSA-N 364.492 1.821 30 40 FDEB O=S(=O)(N=C1NCN(C2CCCC2)CN1)c1cccc2nsnc12 40387404 WMSBOKPJKSPFIX-UHFFFAOYSA-N 366.472 1.088 30 40 FDEB CN(C)C(=O)COC[C@H]1CN(c2c(C#N)cccc2C#N)CC(C)(C)O1 583616776 PPRFXLUBXAYAKN-MRXNPFEDSA-N 356.426 1.519 30 40 FDEB N#Cc1ccc(CN2CCN3C(=O)OC4(CN(C(=O)C5CC5)C4)[C@@H]3C2)cc1 1549161327 KFKJJOUHVUBGGF-KRWDZBQOSA-N 366.421 1.186 30 40 FDEB Cc1cn([C@@H]2C[C@@H]3O[P@@](=O)(C(C)(C)C#N)OC[C@@H]3O2)c(=O)[nH]c1=O 5518361 KWDXMQXKUMLXSS-BSPSVYHRSA-N 355.287 1.043 30 40 FDEB COc1cc([C@H]2c3cnn(C(C)C)c3NC(=O)[C@H]2[N+](=O)[O-])cc2c1OCO2 100254796 RITJYUPALXGQHF-KBPBESRZSA-N 374.353 1.931 30 40 FDEB O=C1C(=O)N(CCOCCO)[C@@H](c2cccc(O)c2)/C1=C(\O)c1ccco1 102598541 DXXXNELMUROILV-UYTDBDHRSA-N 373.361 1.416 30 40 FDEB Cc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)c(C)n1-c1ccc(C#N)cc1 9259809 TWHCRAJOLRCAIX-LZYBPNLTSA-N 364.361 1.943 30 40 FDEB CC1(C)CC(Nc2c(N3CCN(CCC#N)CC3)c(=O)c2=O)CC(C)(C)N1 101700180 KIQRMINMMOKMCQ-UHFFFAOYSA-N 373.501 1.039 30 40 FDEB COc1ccccc1N1C(=O)NC(=O)[C@H](/C=N\Cc2ccccn2)C1=O 408537332 VIPWOKPKJSFPTI-JFENUBAZSA-N 352.350 1.560 30 40 FDEB Cc1ccc(C/N=C(/O)N2CC[C@](F)(CO)C2)c(O[C@@H]2CCOC2)c1 328721386 WUYFKEPRLVJGCY-CRAIPNDOSA-N 352.406 1.983 30 40 FDEB N#Cc1ccc(S(=O)(=O)NCCNC(=O)Cc2ccc(F)cc2)cc1 58190666 JWIDSBLQWUPLKM-UHFFFAOYSA-N 361.398 1.335 30 40 FDEB COC1(OC)N=C(N)[C@]2(C#N)[C@@H](c3ccccc3Br)[C@]12C#N 103021017 IYKIDNLJJOXKMM-XBFCOCLRSA-N 361.199 1.884 30 40 FDEB CCOC(=O)COc1ccc(Br)cc1/C=N/n1cnnc1 1104476 AIEGDIMVNLJHAI-UBKPWBPPSA-N 353.176 1.865 30 40 FDEB COc1ccc(N2/C(=N\C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 100937529 NAFDKXQTFKMFDO-QLXQBBHQSA-N 368.480 1.953 30 40 FDEB C#CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(OCC)cc1C 58209471 ZJZXHFALJDRBQE-CQSZACIVSA-N 371.480 1.205 30 40 FDEB C=CCN1C(=O)c2ccc(C(=O)OCC(=O)N[C@H](C)CCC)cc2C1=O 3522616 SHHIMKHQZGGYCH-GFCCVEGCSA-N 358.394 1.930 30 40 FDEB N#CCCN(C(=O)CSc1n[nH]c(N)n1)c1ccc2c(c1)OCCO2 3558774 UVIZNFMPKNUWRB-UHFFFAOYSA-N 360.399 1.197 30 40 FDEB N#Cc1cccc(S(=O)(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)c1 12951726 SYHYOXNVIYYONE-UHFFFAOYSA-N 373.409 1.844 30 40 FDEB COc1cc([C@@H]2c3c(n(C(C)C)[nH]c3=O)NC(=O)[C@@H]2[N+](=O)[O-])ccc1O 100255063 HUCLAUCIVZJEND-DGCLKSJQSA-N 362.342 1.201 30 40 FDEB CN1CCN(C(=O)/C(=N/Nc2ccccc2C(F)(F)F)C(N)=S)CC1 101392297 GZQGPYBCDIFINP-CIAFOILYSA-N 373.404 1.533 30 40 FDEB NC(=O)C(F)(F)C(F)(F)C(F)(F)O[C@](F)(C(N)=O)C(F)(F)F 102055310 PICDRBAZXJMUNX-SCSAIBSYSA-N 354.100 1.065 30 40 FDEB Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccco2)c(C)n1 102741075 QJJZLYWSQYRCON-IBOXJLQUSA-N 370.409 1.670 30 40 FDEB Cc1cc(C)nc([C@@H](C#N)C(=O)Cc2csc(N3CCNC3=O)n2)n1 76320162 QRIRJQXWRVYCJA-LBPRGKRZSA-N 356.411 1.499 30 40 FDEB CCOC(=O)/C(=N/Nc1cccc(S(=O)(=O)N(CC)CC)c1)C(C)=O 103546825 GHYDCXDJGUMYGU-OBGWFSINSA-N 369.443 1.637 30 40 FDEB COC(=O)c1ccc(N2CCN(c3oc(C4CC4)nc3C#N)CC2)nn1 48252281 AHPQKYHDPDDVIC-UHFFFAOYSA-N 354.370 1.327 30 40 FDEB C#CCNS(=O)(=O)c1cccc(C(=O)Nc2cc(C(C)(C)C)n[nH]2)c1 58218796 INBMALCVYJOIIT-UHFFFAOYSA-N 360.439 1.871 30 40 FDEB COCCS(=O)(=O)/N=C(\O)COc1ccc(Br)cc1 71898409 GMGNFVSTNFOUGH-UHFFFAOYSA-N 352.206 1.761 30 40 FDEB N#Cc1cn(CCC(=O)N(C2CC2)[C@@H]2CCc3ccccc32)c(=O)nc1O 602086879 ATOXAYKRFIYAHR-QGZVFWFLSA-N 364.405 1.889 30 40 FDEB Cc1cccc(C)c1N1CCN(c2nc(N(C)C)oc(=O)c2C#N)CC1 1400771 MAJXJDMOJNJLJM-UHFFFAOYSA-N 353.426 1.916 30 40 FDEB CCn1cc(C#N)c(=O)n(Cc2noc(-c3ccc(Cl)cc3)n2)c1=O 57963461 OGMZTELHMYVHQA-UHFFFAOYSA-N 357.757 1.653 30 40 FDEB C[C@]12CC[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)CO 118917972 RVOXVZIZUGYSPL-IYSQTFTHSA-N 362.466 1.782 30 40 FDEB N#Cc1ccnc(N2CCN(C(=O)c3cn(Cc4ccccc4)nn3)CC2)c1 29207965 NQVUZECQHSOAEX-UHFFFAOYSA-N 373.420 1.555 30 40 FDEB COc1ccc(CCn2c(NN=C(C)C)nc3c2c(=O)[nH]c(=O)n3C)cc1 5459838 MLKQZFQEJXQECB-UHFFFAOYSA-N 370.413 1.482 30 40 FDEB COC(=O)COc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1 409350943 UYMQUMFDMHXDHQ-UHFFFAOYSA-N 353.334 1.536 30 40 FDEB CCn1cc(C2CCN(/C(O)=N/C[C@H]3CCCS(=O)(=O)C3)CC2)cn1 329705652 KKVGWQXXXVZYCN-CQSZACIVSA-N 368.503 1.821 30 40 FDEB N#Cc1ccc(S(=O)(=O)NCCn2ccc(-c3cnccn3)n2)cc1 238890139 QNDPANICGDEUEU-UHFFFAOYSA-N 354.395 1.190 30 40 FDEB COc1nccnc1O[C@@H]1CCN(S(=O)(=O)c2ccc(C#N)cc2)C1 225391192 HOUBUJXDSUQIFF-CYBMUJFWSA-N 360.395 1.199 30 40 FDEB N#C[C@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@@H]2c1cccc(Br)c1 100168125 BRBSBPTUEICBIJ-KWCYVHTRSA-N 359.183 1.638 30 40 FDEB N#CCCN(CCC#N)C(=O)COC(=O)c1cnn(-c2ccccc2)c1 22886587 BBDMTQITSWVODP-UHFFFAOYSA-N 351.366 1.685 30 40 FDEB COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCO)ccc1O 2459057 BIVGYCKKLMLCSC-QGZVFWFLSA-N 369.373 1.971 30 40 FDEB N#Cc1ccc(Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)c(F)c1 11459254 OLIXNPRGTIIDIV-UHFFFAOYSA-N 361.398 1.692 30 40 FDEB CCOC(=O)COc1ccc(Br)cc1/C=N/Nc1nnn[nH]1 4150952 XBSDYLANMHFMEA-MKMNVTDBSA-N 369.179 1.350 30 40 FDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2 5303608 AQPMZZQHBSDRCL-QWHQMEFISA-N 368.436 1.079 30 40 FDEB C=C(C)CN1CCN(C[C@H](CC(=O)Nc2cccc(O)c2)C(=O)O)CC1 71283264 JMHAHCXCISMYAR-HNNXBMFYSA-N 361.442 1.615 30 40 FDEB N#Cc1cccc(N2CCC[C@@]3(CN(C(=O)[C@@H]4[C@H]5COC[C@H]54)CCO3)C2)c1 1565546380 ZPFSDQKGZOCFPH-PXCRPINLSA-N 367.449 1.648 30 40 FDEB CC(=O)N1CCc2cc(N/N=C3\C(=O)N(c4ccccc4)N=C3N)ccc21 100844097 MJFDHQUIGGVICA-XLNRJJMWSA-N 362.393 1.683 30 40 FDEB N#Cc1ccc(S(=O)(=O)N[C@@H](CN2CCOCC2)c2ccccc2)cc1 24014177 GJELDILFYGKPQQ-IBGZPJMESA-N 371.462 1.910 30 40 FDEB C#CCn1/c(=N/C(=O)C(C)(C)C)sc2cc(S(N)(=O)=O)ccc21 100875717 ZVDGWRSPWGGFFS-VKAVYKQESA-N 351.453 1.457 30 40 FDEB C=CCOCCN(CCOCC=C)C1=NS(=O)(=O)c2ccccc21 2176719 KQPZAASXLBRXHR-UHFFFAOYSA-N 350.440 1.843 30 40 FDEB Oc1ccccc1/C=N/Nc1nc(N2CCCC2)nc(N2CCOCC2)n1 3900218 HFAPNCFOSOZPCQ-CPNJWEJPSA-N 369.429 1.460 30 40 FDEB CN(C)C(=O)[C@H]1CN(S(=O)(=O)c2ccccc2C#N)c2ccccc2O1 14094121 ZWRZBSACCNPMIS-MRXNPFEDSA-N 371.418 1.603 30 40 FDEB N#Cc1ccc(CSc2nnc(NC(=O)C3=NNC(=O)CC3)s2)cc1 7167394 SYHZDHHUWIQGRX-UHFFFAOYSA-N 372.435 1.907 30 40 FDEB CCn1cnc2c(N3C[C@H]4CN(c5cccnc5C#N)C[C@@H]4C3)ncnc21 2087044168 LXHLZQIRPXOQMV-ZIAGYGMSSA-N 360.425 1.685 30 40 FDEB C[C@@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)NCCC#N)C1=O 31634961 QJHQERXUWKTXJZ-HNNXBMFYSA-N 369.208 1.790 30 40 FDEB CN1CCN(C(=O)/C(=N/Nc2c(Cl)cccc2Cl)C(N)=S)CC1 25175386 VHUHJQPGEORRPG-XDHOZWIPSA-N 374.297 1.821 30 40 FDEB Cn1c(N2CCC(c3nc4ccccc4[nH]3)CC2)c(C#N)c(=O)n(C)c1=O 12559203 UUSZBEGYFIXVFS-UHFFFAOYSA-N 364.409 1.216 30 40 FDEB C#CCNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Br 26263071 OKQQHWNPBOOCDL-UHFFFAOYSA-N 371.256 1.597 30 40 FDEB C=CCNC(=O)CN1CCN(C(=O)Cn2c(C)cc3ccccc32)CC1 48341857 SSYUOFNPGDYTKT-UHFFFAOYSA-N 354.454 1.396 30 40 FDEB COc1cc(/C=N/n2c(=O)[nH]c3ccccc3c2=O)cc(OC)c1OC 5054452 YEBCLTBTMZNLAX-VXLYETTFSA-N 355.350 1.598 30 40 FDEB Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccncc1 13730316 RZGYANADFPQEJP-MRXNPFEDSA-N 369.425 1.561 30 40 FDEB C[C@H](OC(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12)C(=O)Nc1ccc(C#N)cc1 5876870 HYVPZVGNJARTQT-FVMIAERFSA-N 373.434 1.882 30 40 FDEB C=CCn1c(SCC(=O)N[C@H](C)COC)nc2ccsc2c1=O 9691184 MZPCDZQGQZIQAM-SNVBAGLBSA-N 353.469 1.887 30 40 FDEB N#Cc1ccc(NCC(=O)NC2CCN(S(=O)(=O)C3CC3)CC2)cc1 84838659 DSCVXAFNYYHLPT-UHFFFAOYSA-N 362.455 1.043 30 40 FDEB N#Cc1ccc(OC2CCN(C(=O)N[C@@H]3CC[S@](=O)C3)CC2)c(F)c1 588628839 PSTJXXPWTWRLOL-SHZVTRLKSA-N 365.430 1.771 30 40 FDEB N#Cc1cccnc1N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 14241441 FGJYPSJJBCYHJH-UHFFFAOYSA-N 364.377 1.742 30 40 FDEB C=CCn1c(C)nnc1SCC(=O)Nc1oc(C)c2c(C)n[nH]c(=O)c12 18405908 FSMYDFTZKAODOV-UHFFFAOYSA-N 374.426 1.950 30 40 FDEB N#Cc1nccnc1O[C@@H]1CCN(S(=O)(=O)CCC(F)(F)F)C1 225805590 HNZKZIBHZFCDGD-SECBINFHSA-N 350.322 1.084 30 40 FDEB N#Cc1cccnc1N1C[C@H]2CN(c3nc4c(cc3C#N)COCC4)C[C@@H]2C1 2086992536 BHKLLQUSYAGSFH-ROUUACIJSA-N 372.432 1.865 30 40 FDEB CC(C)[C@](C)(C#N)NC(=O)[C@H](C)N(C)Cc1nc2ccccc2c(=O)[nH]1 37189580 MYXOWKHSYYKVDQ-DJJJIMSYSA-N 355.442 1.798 30 40 FDEB CCN/C(S)=C(/C(=O)c1ccc2c(c1)NC(=O)CO2)[n+]1ccccc1 3289361 ZRYHDJFOEXDXPA-UHFFFAOYSA-O 356.427 1.853 30 40 FDEB C=C(C)[C@H]1N(Cc2ccc3c(c2)OCO3)C(=O)[C@H]2[C@H](C(=O)O)[C@@H]3C=C[C@@]21O3 4044724 LHVKGGUBSWIYNP-SOETTZPCSA-N 369.373 1.727 30 40 FDEB biogenic Cc1cc(N2CCOCC2)ccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409406412 JTTBRSITTHMTMG-STEAMIEHSA-N 365.433 1.973 30 40 FDEB COc1ccc(N=C[C@H]2C(=O)NC(=O)N([C@H]3C[C@H]4CC[C@H]3C4)C2=O)nn1 408532966 IXOLXKBIMHZAQH-BJDJZHNGSA-N 357.370 1.071 30 40 FDEB C#CCO[C@@H](C)C(=O)NC[C@]1(C)CN(C(=O)Cc2ccccc2)CCO1 1775991653 LSKNPGXTRQVCQQ-OXJNMPFZSA-N 358.438 1.001 30 40 FDEB Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](Oc2nccnc2C#N)C1 225490457 RVTMFHITSXVMNO-LBPRGKRZSA-N 363.399 1.185 30 40 FDEB Cc1ccc(/C=C/C(O)=N/S(=O)(=O)c2cccc(-n3cnnn3)c2)o1 40162373 OCHYELURZGPVKX-BQYQJAHWSA-N 359.367 1.922 30 40 FDEB C#CCNS(=O)(=O)c1cccc(C(=O)NCc2cccnc2OCC)c1 31325047 IQVODTGYGZAUPL-UHFFFAOYSA-N 373.434 1.322 30 40 FDEB CCCC[C@@H](NC1=NS(=O)(=O)c2ccccc21)/C(O)=N/c1ncn[nH]1 23141219 HGSGCUJLOOKIOJ-LLVKDONJSA-N 362.415 1.690 30 40 FDEB C=CCN1C(=O)C(=O)N(CC(=O)N(CC(F)(F)F)[C@@H](C)C2CC2)C1=O 57651669 WAIMHSRVJCFPHP-VIFPVBQESA-N 361.320 1.153 30 40 FDEB N#Cc1cccc(S(=O)(=O)NCc2cccnc2N2CCOCC2)c1 28042178 CFXCFCVOLUKGKV-UHFFFAOYSA-N 358.423 1.268 30 40 FDEB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)N[C@](C)(C#N)C3CC3)C2=O)cc1 4476965 RKEDYPUYNSSNHM-MOPGFXCFSA-N 354.410 1.571 30 40 FDEB N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 6658827 SEFDCUBOWXFRQR-BCHHYXHLSA-N 363.464 1.240 30 40 FDEB C=CCSc1nnc(NC(=O)CN2C(=O)NC(CC)(CC)C2=O)s1 16685340 ZCOSSVNPTHMTMF-UHFFFAOYSA-N 369.472 1.865 30 40 FDEB N#Cc1ccc(N2C[C@@H]3CN(S(=O)(=O)Cc4ccccc4)C[C@H]3C2)cn1 1888875638 AFVALEWOTSIFKH-IAGOWNOFSA-N 368.462 1.851 30 40 FDEB CC(=O)N1[C@H](C(=O)ON2C(=O)CCC2=O)CS[C@@H]1c1ccc(F)cc1 100163080 UTRMCHMDBLXLAY-SWLSCSKDSA-N 366.370 1.395 30 40 FDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1 5267463 MMCNRIZZJMJDFY-JHBCDZEYSA-N 353.469 1.374 30 40 FDEB C=C1C(=O)O[C@@H]2/C=C(/C)C[C@@H](O)/C=C(\CO)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12 104196284 LMMIAIJOVZTZBV-HJSFWMQASA-N 362.422 1.982 30 40 FDEB C=CCNC(=O)CN1CCN(C(=O)c2oc3ccc(OC)cc3c2C)CC1 58409075 FNXSUVBBTADPJC-UHFFFAOYSA-N 371.437 1.810 30 40 FDEB CCOC(=O)c1cc(C#N)c(SCC(=O)N[C@@H](C)COC)nc1C 13987468 XJRGLEPBJGUZTE-JTQLQIEISA-N 351.428 1.682 30 40 FDEB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)COc2ccccc2C#N)C1=O 8761829 DAFWBOXHRYQKRX-IBGZPJMESA-N 364.361 1.435 30 40 FDEB Cn1ccnc1[C@@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccccc1F 9337972 GXGBPKREPLAXCT-AWEZNQCLSA-N 368.372 1.030 30 40 FDEB O=C1/C(=N/N[C@@H]2CCS(=O)(=O)C2)c2ccccc2N1Cc1ccccc1 84539039 GVRLTALKFRXOHZ-GALDBLJUSA-N 369.446 1.714 30 40 FDEB C=CCN([C@@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1cc(C)ccc1OC 575421467 JJOUGIAQUKPTIP-INIZCTEOSA-N 373.496 1.758 30 40 FDEB C=CCOc1c(Br)cc(C=NNc2nncn2N)cc1OC 5743739 PYQYYUNRVXXAPL-UHFFFAOYSA-N 367.207 1.774 30 40 FDEB N#Cc1cccc(N2CCC[C@]3(CN(C(=O)[C@@H]4[C@H]5COC[C@H]54)CCO3)C2)c1 1565546381 ZPFSDQKGZOCFPH-XODKDNOYSA-N 367.449 1.648 30 40 FDEB CS(=O)(=O)N1CCCC[C@H]1C(=O)Nc1sc2c(c1C#N)CCC2 13792524 KUPOOONEYJPKES-LBPRGKRZSA-N 353.469 1.861 30 40 FDEB CCCCN/C(O)=N/S(=O)(=O)c1ccc2c(c1)C[C@H](C)N2C(C)=O 40116170 VJMIPIDHFPCPIQ-NSHDSACASA-N 353.444 1.977 30 40 FDEB CCc1c(C)c(C#N)c2nc3ccccc3n2c1NC(CO)(CO)CO 4017934 LRLUUPQBODBLQV-UHFFFAOYSA-N 354.410 1.358 30 40 FDEB C#CCCN1CCN(C(=O)c2nn(-c3ccccc3)c(C)cc2=O)CC1 58357967 YDAHVWYTZDBTEP-UHFFFAOYSA-N 350.422 1.322 30 40 FDEB COc1ccccc1N1/C(=N/C(=O)C2CC2)S[C@H]2CS(=O)(=O)C[C@@H]21 5306423 QGJAZHFBUOXYFR-SWHNUFMDSA-N 366.464 1.707 30 40 FDEB COc1ccc(C(=O)C2=C3SCCN3C(=O)[C@@H]2CC(=O)O)c(OC)c1 62716480 HENGJDSCNFVZRB-LLVKDONJSA-N 363.391 1.778 30 40 FDEB N#Cc1ccc(NC[C@@H]2CC[C@]3(COCCN(C(=O)C4(F)CC4)C3)O2)nc1 306130293 JBOLTOAXKPQOIS-YJBOKZPZSA-N 374.416 1.644 30 40 FDEB N#Cc1nccnc1O[C@@H]1CCCN(C(=O)c2ccc3nccnc3c2)C1 225485734 ZCVYVXKSCLAYHM-CQSZACIVSA-N 360.377 1.975 30 40 FDEB Cc1nc(C(=O)N2CCN(C)[C@H](c3noc(C4CC4)n3)C2)ccc1C#N 585655491 QEPQPFMFZPHUCQ-HNNXBMFYSA-N 352.398 1.651 30 40 FDEB Cc1ccc(S(=O)(=O)N/N=C/c2ccc(O)c(S(=O)(=O)O)c2)cc1 1561137 XNPJSJUFYCECCL-OQLLNIDSSA-N 370.408 1.260 30 40 FDEB COc1cc(/C=N/Nc2nnc(C(C)(C)C)c(=O)[nH]2)cc(OC)c1OC 4136560 AICQJKDYBOXVBT-GIJQJNRQSA-N 361.402 1.934 30 40 FDEB CO[C@H]1OC[C@H]2OC(C)(C)O[C@H]2[C@H]1OS(=O)(=O)c1ccc(C)cc1 3137095 KTMSTUJYKUUYGJ-TUVASFSCSA-N 358.412 1.592 30 40 FDEB CC1(C)S[C@@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)ON1C(=O)CCC1=O 101239544 WQFBFCHBTXRFDL-UKRRQHHQSA-N 360.391 1.642 30 40 FDEB N#Cc1ccnc(N2CCN(Cc3cc4c(cc3O)OCCO4)CC2)c1 89884776 TYRLODYLKQOLJX-UHFFFAOYSA-N 352.394 1.752 30 40 FDEB CNC(=O)c1c(O)n(/N=C/c2ccc(Cl)cc2)n[n+]1Cc1ccccc1 33436114 HJTKQXMDYPAIRR-SRZZPIQSSA-O 370.820 1.820 30 40 FDEB CNC(=S)N1CCCN(c2nc3cc4c(cc3cc2C#N)OCO4)CC1 35311299 DJWRPFFWIVRQKR-UHFFFAOYSA-N 369.450 1.852 30 40 FDEB O=C(Cn1ccc(=O)[nH]c1=O)Nc1cccc(C#Cc2cccs2)c1 30929382 LMUCKTIGVXOZCR-UHFFFAOYSA-N 351.387 1.637 30 40 FDEB C=CCNC(=O)CC[C@@H]1N=C(O)N(CCc2c[nH]c3ccccc23)C1=O 8764454 WNCANTKPXQSBSV-INIZCTEOSA-N 354.410 1.918 30 40 FDEB biogenic C=CCNC(=O)CSc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1 23560701 WQYXMGWDPIDYCJ-UHFFFAOYSA-N 373.438 1.086 30 40 FDEB C=C(C)[C@@H]1N(Cc2ccc3c(c2)OCO3)C(=O)[C@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@@]21O3 4044721 LHVKGGUBSWIYNP-RAPQVLNZSA-N 369.373 1.727 30 40 FDEB biogenic NS(=O)(=O)c1ccc(N/N=C/c2ccc(O)c(O)c2)c([N+](=O)[O-])c1 9137242 OQNDRBZLEBWNRQ-VIZOYTHASA-N 352.328 1.099 30 40 FDEB CCCNC(=O)c1ccc(C)c(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1 67342033 IPLONOZGJASFND-KGLIPLIRSA-N 367.496 1.624 30 40 FDEB CN1C(=O)C[C@@H](CNC(=O)COc2ccc(C#N)cc2)[C@@H]1c1nccn1C 551934576 RYGYMFJSCGFSEK-KBXCAEBGSA-N 367.409 1.006 30 40 FDEB O=C([C@@H]1CC=CC[C@H]1/C(O)=N/Cc1nc(CO)cs1)N1CCOCC1 329495455 ISAVXBFBUASHKV-ZIAGYGMSSA-N 365.455 1.533 30 40 FDEB Cc1cccc(CCNC(=O)N2CCN(c3nccnc3C#N)C[C@H]2C)n1 281600153 OJZRJAWXLIQIEA-OAHLLOKOSA-N 365.441 1.515 30 40 FDEB O=c1[nH]c2ccccc2c(=O)n1C/C(O)=N/CCCN1CCCCCC1 34858036 NMAOFQNTHOLWHQ-UHFFFAOYSA-N 358.442 1.912 30 40 FDEB C[C@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)NCCC#N)C1=O 31634964 QJHQERXUWKTXJZ-OAHLLOKOSA-N 369.208 1.790 30 40 FDEB CCOC(=O)C(CC/C=N\Nc1ccccc1)(NC(C)=O)C(=O)OCC 4806119 BPYGJQZSDAXMGE-UYRXBGFRSA-N 363.414 1.866 30 40 FDEB CC(=O)N[C@@H]1CCCN(C(=O)CSc2nc3c(c(C)c2C#N)CCC3)C1 77223006 KIMWDQJBPHHTFB-CQSZACIVSA-N 372.494 1.970 30 40 FDEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(C(=O)OC)cc1 409124993 IKRWCRPLTNGEMQ-CQSZACIVSA-N 357.362 1.937 30 40 FDEB C=CCNS(=O)(=O)c1ccc(C(=O)N[C@H](C(=O)O)c2ccccc2)cc1 95349123 WNWHNJNHBDRAGB-INIZCTEOSA-N 374.418 1.707 30 40 FDEB N#Cc1ccc(OC[C@H](O)CNCC2(N3CCOCC3)CCCCC2)cc1 40160689 GPSHWQOTXKKQRI-LJQANCHMSA-N 373.497 1.923 30 40 FDEB CN(CCC#N)C(=O)CN1Cc2ccccc2C[C@@H]1C(=O)N1CCCC1 40120336 CEEHVAYEZCUXHP-GOSISDBHSA-N 354.454 1.408 30 40 FDEB COc1ccccc1-c1nnc(SCC(=O)N[C@@](C)(C#N)C(C)C)n1N 2640394 ROAMIMCLOANXLA-KRWDZBQOSA-N 374.470 1.814 30 40 FDEB COc1cccc(N2/C(=N\C(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 101313502 XIUIXJYRWHLOGJ-YXEAAEFPSA-N 365.436 1.210 30 40 FDEB CS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1 29967314 QEUOVPRZNJPAPD-UHFFFAOYSA-N 350.421 1.957 30 40 FDEB CCN(CC(=O)NCc1cccs1)S(=O)(=O)c1cccc(C#N)c1 6314145 QYLITLBKAPCDTM-UHFFFAOYSA-N 363.464 1.947 30 40 FDEB COc1ccc(N2C(=O)NC(=O)[C@H](/C=N/Cc3ccccn3)C2=O)cc1 408537356 VMADKPNRYDVZAY-BKQORJHRSA-N 352.350 1.560 30 40 FDEB CN(CCN1C(=O)c2ccccc2C1=O)CCN(C)c1ccncc1C#N 585138540 ZDGYHYHVBVDWEV-UHFFFAOYSA-N 363.421 1.617 30 40 FDEB CC(C)[C@@](C)(C#N)NC(=O)CN1C(=O)N[C@@](C)(c2ccccc2F)C1=O 58185242 IVVDOEVTBGNAIO-MSOLQXFVSA-N 360.389 1.647 30 40 FDEB Cc1ccccc1CC(=O)N1CCN(CC(=O)N[C@@](C)(C#N)C(C)C)CC1 58193127 VHBVCAGTHGPZMH-NRFANRHFSA-N 370.497 1.736 30 40 FDEB Cn1cc([C@H]2CN(S(=O)(=O)c3c(F)cc(C#N)cc3F)CCO2)cn1 97014351 CQBCMAHJIHZTOK-CQSZACIVSA-N 368.365 1.332 30 40 FDEB C#CCN(C[C@@H]1CCCO1)C(=O)NCC[S@@](=O)c1ccccc1F 72294285 KHSKEFABVHRVBK-BSEYFRJRSA-N 352.431 1.757 30 40 FDEB CO[C@@H]1C[C@@H](c2nnc3n2CCC3)N(CCOc2ccccc2C#N)C1 1775957437 UPHMUJLEQFLYQE-CVEARBPZSA-N 353.426 1.937 30 40 FDEB C#CCOc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c(O)nc(O)nc1O 585090220 OACRUHCEQBTEAG-HNNXBMFYSA-N 352.350 1.322 30 40 FDEB COc1ccc([C@H]2[C@]3(C#N)C(N)=NC(OC)(OC)[C@]23C#N)c(OC)c1OC 55220724 SHZCIZDFORDIAJ-USXIJHARSA-N 372.381 1.147 30 40 FDEB C[C@H](OC(=O)CSc1cccc[n+]1[O-])C(=O)Nc1sccc1C#N 21604103 CIUMUHCWPWYOIK-JTQLQIEISA-N 363.420 1.916 30 40 FDEB O=C(NCc1ccccc1)[C@@H]1C(=O)N(Cc2ccccc2)C(=O)/C1=N/O 104273804 ZOQXUJLFEPIFKX-JJTVEENBSA-N 351.362 1.318 30 40 FDEB Cn1cccc(C(=O)NCC2CCN(c3ncccc3C#N)CC2)c1=O 70929087 YZCATTPOPIDLJK-UHFFFAOYSA-N 351.410 1.298 30 40 FDEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)[C@H](O)CO 65742995 LCOVYWIXMAJCDS-LCGKLAOVSA-N 362.466 1.349 30 40 FDEB biogenic,in-vitro CC1(C)CC(=O)C(N)=C(N2CCN(C3=C(N)C(=O)CC(C)(C)C3)CC2)C1 101463269 JWHMBBQTADOKQU-UHFFFAOYSA-N 360.502 1.723 30 40 FDEB N#Cc1ccnc(N2CCN(C(=O)Cn3c(=O)oc4ccccc43)CC2)c1 30941748 KLSDWSWPVBQXGH-UHFFFAOYSA-N 363.377 1.210 30 40 FDEB C[C@@]1(c2ccc(NS(=O)(=O)c3ccc(C#N)cc3)cc2)NC(=O)NC1=O 32818936 SWNBGXDKBKOSGR-KRWDZBQOSA-N 370.390 1.414 30 40 FDEB N#Cc1ccc(OC[C@@H](O)CN2CCN(C(=O)N3CCCCC3)CC2)cc1 23356777 XKTNNYYRXLJRPI-SFHVURJKSA-N 372.469 1.521 30 40 FDEB CCc1ccccc1-n1c(=C(C#N)C#N)s/c(=C\c2ccccn2)c1=O 96920472 ZLEMSEKMYHSWCZ-WQRHYEAKSA-N 358.426 1.883 30 40 FDEB C=CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2c2ncc[nH]2)cc1 95458566 DHBLATKWZBFJFY-HNNXBMFYSA-N 360.439 1.851 30 40 FDEB COCc1cc(C)nc(N/N=C\c2ccc(OCC(N)=O)cc2)c1C#N 409213602 SHPZPMSNZCZRMG-NKVSQWTQSA-N 353.382 1.718 30 40 FDEB C=CCNC(=S)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OC 225208986 ZWZMANODPXPQMR-UHFFFAOYSA-N 355.485 1.952 30 40 FDEB CNS(=O)(=O)c1cc(C(=O)OCc2ccc(C#N)cc2F)n(C)c1 32860355 BRUVOYDTKVHAKP-UHFFFAOYSA-N 351.359 1.301 30 40 FDEB COc1ccc(S(=O)(=O)/N=C(\O)c2ccc(N3CCCC3)nn2)cc1 83950091 KMWZDICNXXLXSU-UHFFFAOYSA-N 362.411 1.779 30 40 FDEB N#CC(C#N)=c1s/c(=C/c2ccc(Cl)cc2)c(=O)n1C[C@@H]1CCCO1 96793374 RFIIELRUOIFTJO-MDNIKOHYSA-N 371.849 1.769 30 40 FDEB N#Cc1cccc(NC(=O)C(=O)NCCn2c(C3CC3)n[nH]c2=S)c1 95461191 UUIFVDQVQXKZDO-UHFFFAOYSA-N 356.411 1.445 30 40 FDEB C/C(=N\c1ncn(Cc2cccc(F)c2)n1)c1c(O)[nH]c(=O)sc1=O 36621257 KDTWDIDANMWOHF-QGMBQPNBSA-N 361.358 1.422 30 40 FDEB CC(C)c1nncn1CC/N=C(/O)[C@@H]1CCC(=O)N(C)[C@H]1c1cnn(C)c1 329838948 NPWJBQCIZOFEKW-ZBFHGGJFSA-N 373.461 1.701 30 40 FDEB COc1ccc(S(N)(=O)=O)cc1C(=O)Nc1ccc(OCC#N)cc1 18828701 WAKCMUTZJXNXID-UHFFFAOYSA-N 361.379 1.497 30 40 FDEB COCC/N=C1/NC(=O)[C@@H](CC(=O)Nc2ccc(C)cc2[N+](=O)[O-])S1 7882762 TWUDIYWSQBWMRH-GFCCVEGCSA-N 366.399 1.466 30 40 FDEB C=C(C)CN(CC)C(=O)CN1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O 9954916 PAFUMRYTOQXCPS-IBGZPJMESA-N 354.410 1.750 30 40 FDEB N#Cc1nccnc1O[C@@H]1CCN(C(=O)[C@@H]2COc3ccccc3O2)C1 225799919 NJXZAUXMXVHBRN-WBMJQRKESA-N 352.350 1.168 30 40 FDEB C=CCN1CCN([C@@H](c2ccc(OC)cc2)c2nnnn2CCOC)CC1 19593974 SPHITKWGYKYWSU-SFHVURJKSA-N 372.473 1.221 30 40 FDEB N#Cc1nccnc1O[C@H]1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)C1 225805266 AFWNKPRDKRAULZ-ZDUSSCGKSA-N 372.406 1.125 30 40 FDEB C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCCc1ccccn1 408708536 JQLQKJIGUFZATQ-UHFFFAOYSA-N 352.394 1.295 30 40 FDEB COc1ccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)cc1[N+](=O)[O-] 95482139 SQXSUBMONYGNDW-CXUHLZMHSA-N 360.351 1.676 30 40 FDEB N#CCCN(CCOC(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccccc1 255188836 LYAOZILGGKIYQA-CQSZACIVSA-N 351.428 1.320 30 40 FDEB N#Cc1ccccc1NC(=O)c1c2c(nn1[C@@H]1CCS(=O)(=O)C1)CCC2 585188832 YSFZKITUNCKXBF-CYBMUJFWSA-N 370.434 1.855 30 40 FDEB CO[C@H]1[C@@H](COS(=O)(=O)c2ccc(C)cc2)O[C@H]2OC(C)(C)O[C@@H]21 5063602 LLDNGDWGHIJMCN-BARDWOONSA-N 358.412 1.592 30 40 FDEB CC(C)n1[nH]c(=O)c2c1NC(=O)[C@H]([N+](=O)[O-])[C@@H]2c1ccc(F)c(F)c1 100255150 PUAUWCDEPDBEKL-ZYHUDNBSSA-N 352.297 1.765 30 40 FDEB N#C[C@@H]1C(=O)N=C(N2CCN(c3ncccn3)CC2)NC12CCCCCC2 10385658 GJKZAKRRHBKYTE-OAHLLOKOSA-N 367.457 1.317 30 40 FDEB Cn1cc([C@@H](C(=O)O)N2CCN(CCC#N)CC2)c2ccc(C(=O)O)cc21 36365344 ONECCGBTIMXEGL-KRWDZBQOSA-N 370.409 1.533 30 40 FDEB CNC(=O)/C(C#N)=c1\s/c(=C/c2cccs2)c(=O)n1-c1ccccc1 4540082 XOOXKIDNZKKNJD-HXJVCGSMSA-N 367.455 1.210 30 40 FDEB C[C@@H]1Oc2ccccc2C=C1/C=N/N1C(=S)N[C@H]2CS(=O)(=O)C[C@H]21 9481415 NHXHRCKGGJREMZ-ZECZNDHESA-N 363.464 1.192 30 40 FDEB C[C@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)c1nc2ccccc2s1 84640099 QQQXBIPZVCXFNR-SNVBAGLBSA-N 355.423 1.781 30 40 FDEB C=CCN([C@@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1ccc(OC)cc1 575426005 KIXYXEOEJBQUII-HNNXBMFYSA-N 359.469 1.449 30 40 FDEB N#Cc1ccsc1NC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 16657157 NTPOKDCZUPNERR-UHFFFAOYSA-N 356.319 1.763 30 40 FDEB O=[N+]([O-])c1ccc([C@H](O)[C@H](CO)/N=C/c2cc([N+](=O)[O-])ccc2O)cc1 20790080 JRIWDBPNCCULFC-PMTMLVDSSA-N 361.310 1.722 30 40 FDEB CS(=O)(=O)O[C@H]1C[C@@]23C=C[C@@]2(CCCC3)C[C@@H]1OS(C)(=O)=O 101044118 NNNYTJVRSCYGLA-XDQVBPFNSA-N 350.458 1.586 30 40 FDEB O=C(CCc1ccccc1)NCCCCCC(=O)ON1C(=O)CCC1=O 72399720 JRMHGRWWBXTZOR-UHFFFAOYSA-N 360.410 1.903 30 40 FDEB in-vitro N#Cc1cccc(NC(=O)N2CCc3nc(N4CCCC4)[nH]c(=O)c3C2)c1 13564790 ZUJJXJFVXAGOHU-UHFFFAOYSA-N 364.409 1.832 30 40 FDEB C=CCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N1CCCC1 8964046 XRYMWWYPYCULCH-SFHVURJKSA-N 356.470 1.234 30 40 FDEB Cc1nc(S)sc1CC(=O)N1CCN(c2cc(C#N)ccn2)CC1 40051045 MMYVQXFLEKEZFW-UHFFFAOYSA-N 359.480 1.898 30 40 FDEB CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O 100053467 SVEBILVFMHQNKO-DUQPFJRNSA-N 361.479 1.087 30 40 FDEB Cc1nc(N2CCN(C(=O)C(=O)NC(C)C)CC2)c(C#N)c2c1CCCC2 20621797 PXFGKSDDCXTRKK-UHFFFAOYSA-N 369.469 1.314 30 40 FDEB CC(C)=C1[C@H]2CC[C@@H]1[C@@H](COS(C)(=O)=O)[C@H]2COS(C)(=O)=O 1609776 AIUKOLNWMVFTSZ-MPZDIEGVSA-N 352.474 1.547 30 40 FDEB COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2cccnc2)n2nnnc2N1 6228638 PZFQNFDDYXORRD-HNNXBMFYSA-N 362.349 1.393 30 40 FDEB C[C@H]1Oc2ccccc2C=C1/C=N/N1C(=S)N[C@@H]2CS(=O)(=O)C[C@@H]21 105359031 NHXHRCKGGJREMZ-JKONGONVSA-N 363.464 1.192 30 40 FDEB COC(=O)c1cc([C@](O)(C(=O)OC)C(F)(F)F)c(/N=C/N(C)C)s1 12633096 JOBNSMMJJGRSBT-KLJFIRRPSA-N 368.333 1.679 30 40 FDEB C=CCn1c(=O)c2ccccc2n2c(SCCN3CCOCC3)nnc12 25337824 WDUZGPUERSOPLY-UHFFFAOYSA-N 371.466 1.655 30 40 FDEB N#CCc1c(C#N)c(N)nc(N2CCN(C(=O)c3ccco3)CC2)c1C#N 25387082 ILYLDUGXBYCHGO-UHFFFAOYSA-N 361.365 1.029 30 40 FDEB C=CCNC(=S)N1CCN(c2nc(CC)nc3c(C)nn(C)c23)CC1 28559442 FTVLLVFOTQDIQT-UHFFFAOYSA-N 359.503 1.417 30 40 FDEB N#Cc1ccccc1OCC(=O)OCC(=O)Nc1ccc2c(c1)OCO2 6837231 ZVRVIMTYOHVUMD-UHFFFAOYSA-N 354.318 1.848 30 40 FDEB O=C(C[C@H]1NC(N/N=C/c2ccccc2)=NC1=O)Nc1c(F)cccc1F 71287604 DYZAAXHHFCWMOV-YVJZOELXSA-N 371.347 1.772 30 40 FDEB C=CCN1C(=O)N=C(O)/C(=C2\C[C@H](c3ccc(OC)c(OC)c3)NN2)C1=O 16973205 PWDCWNFUXGRFJK-DHVNXZJSSA-N 372.381 1.602 30 40 FDEB CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 5325403 QEQGMMLFPOYAEU-NHYXNVPJSA-N 366.508 1.982 30 40 FDEB Nc1nnnn1/N=C/c1cc(Br)cc(Br)c1O 5510889 GJFKWUVDGQVUKQ-KGVSQERTSA-N 361.985 1.368 30 40 FDEB N#Cc1ccc(COC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1 4313765 BWZXJGGWBCYSSK-UHFFFAOYSA-N 365.301 1.806 30 40 FDEB CC(=O)OC[C@@]12CCC(C)=C[C@H]1O[C@H]1[C@H](O)[C@H](OC(C)=O)[C@@]2(C)[C@]12CO2 100006551 AUGQEEXBDZWUJY-ZGGSVLOXSA-N 366.410 1.125 30 40 FDEB in-vitro C[C@@]1(c2ccccc2F)NC(=O)N(CC(=O)NC2(C#N)CCCC2)C1=O 58184461 XMRPDKWRCKJUKH-KRWDZBQOSA-N 358.373 1.545 30 40 FDEB C=C(C)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1 11396032 RBYBNWNLESHTNM-UHFFFAOYSA-N 368.455 1.506 30 40 FDEB COc1ccccc1[C@@H]1C2=C(CCCC2=O)Nc2c1c(=O)n(C)c(=O)n2C 4318785 DLEFJJYRJJFHFW-OAHLLOKOSA-N 367.405 1.657 30 40 FDEB COc1ccc2nc(N=C3NCN(Cc4cccnc4)CN3)nc(C)c2c1 19328586 FYHDENAPTZREKV-UHFFFAOYSA-N 363.425 1.939 30 40 FDEB Cc1ncoc1C(=O)N1Cc2ccnn2C[C@@H](Oc2ccc(C#N)cn2)C1 306138352 RVTJCKPISKQMJT-HNNXBMFYSA-N 364.365 1.550 30 40 FDEB Cc1nccc(N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)n1 1889085915 PUNKQKZKLOHKPH-UHFFFAOYSA-N 371.529 1.800 30 40 FDEB C=CCOc1ccccc1C(=O)N1CCC[C@H](CNS(C)(=O)=O)C1 40090093 VCPMXOHNEBAQPN-CQSZACIVSA-N 352.456 1.653 30 40 FDEB COc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCO)ccc1O 8764318 LLJCBVOTVUBGNK-OAHLLOKOSA-N 359.334 1.564 30 40 FDEB biogenic CC1(C)S[C@@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)N[C@@H](CS)C(=O)O 3985311 AXPVWECFESKBBZ-MISXGVKJSA-N 366.464 1.534 30 40 FDEB biogenic N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 6660151 LLAANVIEEMIHIU-PDXPXHEVSA-N 369.855 1.855 30 40 FDEB Cc1cc(C(=O)N[C@H]2CCC(=O)NC2(C)C)nn1-c1cccc(C#N)c1 619799353 KJYBBAMILOATNT-INIZCTEOSA-N 351.410 1.839 30 40 FDEB N#CC1(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)CCCCC1 4956567 RFWVEGHRCBMNFM-UHFFFAOYSA-N 356.338 1.533 30 40 FDEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(CCO)CC4)[C@H]3C[C@@H]12 20410623 OIXWLFJIDUVQFO-WVXKDWSHSA-N 362.514 1.911 30 40 FDEB biogenic N#CCCN(Cc1ccco1)C(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 103583322 MACJUNOKHLHQSH-PYTWLRIVSA-N 353.378 1.329 30 40 FDEB N#CCCN(Cc1cccnc1)C(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 103581818 OOIKTBYPHHEKQE-LAQRGFTBSA-N 364.405 1.131 30 40 FDEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C)cc(C)c1 101309428 LUJJPCYVTRQITO-QLXQBBHQSA-N 368.480 1.551 30 40 FDEB COc1ccc(-c2n[nH]c(SCC(=O)N(C)CCC#N)n2)c(OC)c1 58216579 PFWGMAYWUMUNHG-UHFFFAOYSA-N 361.427 1.953 30 40 FDEB CCc1ccc(OC[C@@H](O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)cc1 12974884 XCZYGTLLYGAGPD-INIZCTEOSA-N 355.394 1.219 30 40 FDEB COC(=O)N[C@H](Cc1ccccc1)/C(O)=N/S(=O)(=O)c1cccnc1 64666794 QPDMGKYIEZWVHO-CQSZACIVSA-N 363.395 1.694 30 40 FDEB Cc1cc(C)n2nc(C(=O)O[C@H](C)C(=O)Nc3ccccc3C#N)nc2n1 8283009 HNLDSFUULMPVGA-GFCCVEGCSA-N 364.365 1.797 30 40 FDEB C[C@H](Oc1ccccc1C#N)C(=O)NS(=O)(=O)Cc1ccc(C#N)cc1 42312033 JRDSAFPZSLLQLM-ZDUSSCGKSA-N 369.402 1.843 30 40 FDEB CCc1nc(N2C[C@@H]3CN(c4ccc(C#N)cn4)C[C@@H]3C2)nc(O)c1F 1888866620 JGEZFQKNYMXRFG-BETUJISGSA-N 354.389 1.723 30 40 FDEB CCOC(=O)Cn1c(=O)n(C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc21 1775954676 CSJUDFXRSCRWCO-UHFFFAOYSA-N 360.219 1.202 30 40 FDEB CC(C)n1cc(C#N)c(NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)n1 79103057 QXIHYXNDVILINQ-UHFFFAOYSA-N 368.440 1.540 30 40 FDEB COC(=O)c1cc(C#N)c(=O)n(CC(=O)N[C@H](c2ccccc2)C2CC2)c1 65495965 RNMOMLLQWLUZLF-GOSISDBHSA-N 365.389 1.774 30 40 FDEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(O)c([N+](=O)[O-])c1 409149299 AXYLHZLXVXABLT-FRQHFTANSA-N 357.322 1.450 30 40 FDEB C=CCNC(=O)C(=O)NCC(=O)Nc1ccc(N2CCCCCC2)cc1 9378801 DYBSNWKVBDHFKN-UHFFFAOYSA-N 358.442 1.424 30 40 FDEB C=CCN(CC(=O)OCC)C(=O)c1nn(-c2ccccc2F)c(C)cc1=O 95381764 ARZSICBIUZDMCF-UHFFFAOYSA-N 373.384 1.871 30 40 FDEB C[C@@H](NC(=O)Cn1c(N)nc(C#N)c1C#N)C12CC3CC(CC(C3)C1)C2 12734221 RAUONYIRAFMWOO-UZNLNLPZSA-N 352.442 1.930 30 40 FDEB C[C@H](NC(=O)NC(=O)CSc1ncc(C#N)c(N)n1)[C@H]1C[C@H]2CC[C@H]1C2 103417361 XLQQLOXIZWPXDW-MRBYEJRBSA-N 374.470 1.673 30 40 FDEB CCN(CC)S(=O)(=O)c1ccc(NN=C2C(=O)CCCC2=O)cc1 3178416 GCOCVSBSDZRDDJ-UHFFFAOYSA-N 351.428 1.807 30 40 FDEB Cc1nn(CC(=O)N2CCO[C@@H](c3ccc(F)cc3)C2)c(=O)c(C#N)c1C 53594915 GUAWJFIIWQZNBD-QGZVFWFLSA-N 370.384 1.471 30 40 FDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl 5306033 HTPSJVGUTKSDNQ-XKJOCENUSA-N 358.872 1.957 30 40 FDEB C=CCNC(=O)NC(=O)COC(=O)[C@H](C)NC(=O)c1ccccc1Cl 18952714 MKSJVFIBGMIYMC-JTQLQIEISA-N 367.789 1.013 30 40 FDEB C=CCNC(=O)CSc1nnc(N2CCOCC2)n1-c1cccc(C)c1 9157732 AKQNENNOHVOMMK-UHFFFAOYSA-N 373.482 1.807 30 40 FDEB Cc1ccc(S(=O)(=O)[C@H]2[C@@H](c3ccc4c(c3)OCO4)[C@@]2(N)C#N)cc1 218165516 BXPYWLHBBXMGKN-SQNIBIBYSA-N 356.403 1.885 30 40 FDEB C/C(CCn1[nH]c(=O)ccc1=O)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 5546242 BIPFPNMXWSKNLN-OQLLNIDSSA-N 362.302 1.231 30 40 FDEB C=CCSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(OC)cc1 4061409 SCCAYDAMBANNPS-UHFFFAOYSA-N 371.422 1.521 30 40 FDEB CN(C)c1ccnc(N2CCN(c3nc4sccn4c3C#N)CC2)n1 2086889315 GWLJPLWKAUSVNC-UHFFFAOYSA-N 354.443 1.450 30 40 FDEB COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@H]1c1ccccc1O 10339287 AGHLPPHBWJEMRF-OAHLLOKOSA-N 368.389 1.355 30 40 FDEB COc1ccc(N2/C(=N/C(C)=O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC 5249950 STRNNXPMPVMXTL-TXDZGAJXSA-N 370.452 1.325 30 40 FDEB C[C@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccccc1Br 8746191 MQKCFQNZGJGBJR-VIFPVBQESA-N 363.215 1.891 30 40 FDEB C=CCN(CC=C)C(=O)CN1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O 7653934 PNDNDKVBYXKVJO-IBGZPJMESA-N 352.394 1.526 30 40 FDEB C[C@]1(O)CCOC[C@H]1[C@@H]1CCCN1S(=O)(=O)c1cccc(C#N)c1 583616470 YNTQXGNPXOVKMX-ULQDDVLXSA-N 350.440 1.499 30 40 FDEB O=S1(=O)CC[C@H](N/N=C2\C(O)=Nc3ccc(Br)cc32)C1 16431029 PFGKBHRMPUAWNB-QMMMGPOBSA-N 358.217 1.532 30 40 FDEB Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccncc1 102742417 KBNXZOYBAPNGSW-UYTDBDHRSA-N 369.425 1.405 30 40 FDEB Cc1cc(/C(O)=N/S(=O)(=O)c2cc(C(N)=O)n(C)c2)c(C)n1C(C)C 42345080 FUVDVGKUIZXZGF-UHFFFAOYSA-N 366.443 1.817 30 40 FDEB Cc1csc(CNC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)n1 21022488 RKGZDIPSLZPFDH-UHFFFAOYSA-N 364.452 1.574 30 40 FDEB COc1ccccc1N1/C(=N\C(=O)CC#N)S[C@H]2CS(=O)(=O)C[C@@H]21 101306981 IRLUFYKFCQQDHY-PQONFGHASA-N 365.436 1.210 30 40 FDEB COc1cc(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)ccc1OC(F)F 48331637 FJEUYGPTWPBGTA-UHFFFAOYSA-N 363.320 1.875 30 40 FDEB CN(C)[C@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccccc1Cl 12909391 FPXFUBDWRMDTRB-CQSZACIVSA-N 361.833 1.324 30 40 FDEB COCCn1cnc2c(N3CCN(c4cccc(C#N)n4)CC3)ncnc21 1888897885 ZNNGELIWYOVOAU-UHFFFAOYSA-N 364.413 1.066 30 40 FDEB N#CC1(NC(=O)COC(=O)Cc2ccc(N3CCCC3=O)cc2)CCCC1 25116049 RZWCZOWWNANQAN-UHFFFAOYSA-N 369.421 1.852 30 40 FDEB COC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(c2cc(C#N)ccn2)CC1 24202540 RZTFEMPSGOMNLS-UHFFFAOYSA-N 367.365 1.975 30 40 FDEB C=CCN1C(=O)/C(=C(\C)NNC(=S)Nc2ccccc2)C(=O)N=C1O 13865130 ZODHDCQBQXQOQE-ZRDIBKRKSA-N 359.411 1.220 30 40 FDEB CCCCCCCCCCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O 584578407 SVEBILVFMHQNKO-ATIWLJMLSA-N 361.479 1.087 30 40 FDEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 101301110 GFNBEBOPNBBWHI-AZNAFKMUSA-N 374.871 1.588 30 40 FDEB COc1ccc(-c2csc(NC(=O)Cn3cnc(C#N)n3)n2)c(OC)c1 21914221 LEQRTRDZMSVFML-UHFFFAOYSA-N 370.394 1.929 30 40 FDEB N#Cc1c2n(c(=O)n(Cc3nc(-c4ccc(Cl)cc4)no3)c1=O)CCC2 22714729 CWFSOTUNNYPVFA-UHFFFAOYSA-N 369.768 1.580 30 40 FDEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)c(F)c1 101314743 YUFJURSGTVMYLD-BREGNPSQSA-N 372.443 1.382 30 40 FDEB CN1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21 101318983 ZLMCYZYMFFLCNR-AZNAFKMUSA-N 374.871 1.446 30 40 FDEB CC(C)C(=O)NCCNC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 12981726 DBGSEFCHTSVLNW-UHFFFAOYSA-N 357.458 1.158 30 40 FDEB Cn1cc(CN2CCC[C@@]3(C[C@H](Nc4cccc(C#N)n4)CO3)C2)cn1 96048309 AFZQEHHPFUCJTP-PKOBYXMFSA-N 352.442 1.922 30 40 FDEB C[C@]1(O)CCOC[C@@H]1[C@H]1CCCN1S(=O)(=O)c1ccccc1C#N 583616315 SHNSWIKTCQYEKG-INMHGKMJSA-N 350.440 1.499 30 40 FDEB COCCCNC(=O)CN(C)CC(=O)Nc1sc(C)c(C)c1C#N 96982276 XONWLHRDLDEMQC-UHFFFAOYSA-N 352.460 1.260 30 40 FDEB C#CCn1/c(=N\C(=O)c2ccn(C)n2)sc2cc(C(=O)OC)ccc21 11695596 JAWWUUQJVJFEDM-ISLYRVAYSA-N 354.391 1.597 30 40 FDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 100937156 SURXTEWHRCUHEE-FJKVVAJXSA-N 354.409 1.037 30 40 FDEB O=[N+]([O-])c1ccc([C@@H](O)[C@@H](CO)/N=C/c2cc([N+](=O)[O-])ccc2O)cc1 20790085 JRIWDBPNCCULFC-TXCTVGCYSA-N 361.310 1.722 30 40 FDEB C=CCOc1ccccc1C(=O)N1CCCN(CC(=O)NC(C)C)CC1 47854083 DVJKGBOVVOIWGP-UHFFFAOYSA-N 359.470 1.924 30 40 FDEB CN(C)/C=c1/sc2c(C#N)cc(C(=O)c3ccc([N+](=O)[O-])cc3)n2c1=O 3290351 ZIFJIKMSAQWQSQ-NTEUORMPSA-N 368.374 1.390 30 40 FDEB C[C@@H]1CCCN(C(=O)CN2C(=O)N[C@@](C)(c3cccc(C#N)c3)C2=O)C1 58197680 PYKPCRIJJSMYSM-YJYMSZOUSA-N 354.410 1.584 30 40 FDEB COCCCn1c(C)c(C)c(C#N)c1NC(=O)CSc1nnc(N)[nH]1 16581099 JXOBCEVDGZXDDS-UHFFFAOYSA-N 363.447 1.444 30 40 FDEB C[C@H]1S/C(=N/N=C2\C(=O)Nc3ccc(Br)cc32)NC1=O 32597962 ZJQSOPBAJLRRBT-RXMQYKEDSA-N 353.201 1.713 30 40 FDEB COc1cc(C#N)ccc1OCCCC(=O)NCC(=O)N1CCCCC1 40107484 AGUSHIXXJGVBCU-UHFFFAOYSA-N 359.426 1.855 30 40 FDEB CCCCn1c(N/N=C/c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 96306619 IMYRBXSTLJAMPO-XDHOZWIPSA-N 354.414 1.680 30 40 FDEB CC1=C2C(=NC(=O)[C@H](C#N)[C@]23C(=O)Nc2ccc(Br)cc23)NN1 585145684 YONAUFDHKMMZER-VFZGTOFNSA-N 372.182 1.099 30 40 FDEB Cc1cn([C@H]2C[C@@H]3O[P@@](=O)(C(C)(C)C#N)OC[C@@H]3O2)c(=O)[nH]c1=O 5518366 KWDXMQXKUMLXSS-UYIKIAAGSA-N 355.287 1.043 30 40 FDEB CCN1CCN(CC#CCOC2CCN(c3nc(C)cc(C)n3)CC2)CC1 1889085914 PLCWZASOYXLOTA-UHFFFAOYSA-N 371.529 1.720 30 40 FDEB CN(Cc1cccc(C#N)c1)C(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O 25100620 CJAJKEDIGXLDBT-IAGOWNOFSA-N 351.406 1.858 30 40 FDEB C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C)C[C@@H](OC(=O)/C(=C\CO)CO)[C@@H]12 104200752 VWJYWGYJIDQUEG-IJDRCCPESA-N 362.422 1.984 30 40 FDEB Cc1ccc(CN2/C(=N\C(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 101301893 WEWWHYDYORMKIC-GGNAOWBESA-N 363.464 1.506 30 40 FDEB COc1nc(N/N=C/c2c[nH]c3ccccc23)nc(N2CCOCC2)n1 4373029 FOXHTZLVMYVXCG-YBFXNURJSA-N 353.386 1.644 30 40 FDEB C#Cc1cccc(N(CC(=O)NC)C(=O)[C@H]2CC(=O)Nc3ccccc32)c1 89386096 SDEVAUHHNTXCKZ-KRWDZBQOSA-N 361.401 1.873 30 40 FDEB Cc1c(Cl)cccc1N1CCCN(C(=O)Cn2cnc(C#N)n2)CC1 586825623 TWEGPQVUQVRKKG-UHFFFAOYSA-N 358.833 1.851 30 40 FDEB CC1=C[C@@H]2[C@H](CC=C(CO)[C@H](O)[C@H]3[C@@H](O)[C@@H](C)C[C@]3(O)C1=O)C2(C)C 1503886584 XKXYJTIBKZGIPR-JZIAOANKSA-N 350.455 1.205 30 40 FDEB biogenic,in-vitro C[P+](c1ccc2c(c1)OCCO2)(N1CCOCC1)N1CCOCC1 5257532 XSSVVRXWNJZTFF-UHFFFAOYSA-N 353.379 1.225 30 40 FDEB C=C1C(=O)O[C@@H]2/C=C(/C)C[C@@H](O)/C=C(/CO)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12 5395940 LMMIAIJOVZTZBV-IXDQBRRFSA-N 362.422 1.982 30 40 FDEB COc1ccc([C@H]2c3c(n(C(C)C)[nH]c3=O)NC(=O)[C@@H]2[N+](=O)[O-])cc1O 100255090 PKZAWCOMEKEHPY-WCQYABFASA-N 362.342 1.201 30 40 FDEB N#Cc1ccnc(N2CCN(C(=O)c3cccnc3N3CCCC3)CC2)c1 31080227 AMQNPZATWIPPGQ-UHFFFAOYSA-N 362.437 1.911 30 40 FDEB C=CCN(CC=C)C(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O 2623279 GAORQFVYGDMJKV-HXUWFJFHSA-N 353.422 1.971 30 40 FDEB N#Cc1ccc(S(=O)(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)cc1Cl 59828752 KUTSNRDFNALDOT-GFCCVEGCSA-N 374.871 1.552 30 40 FDEB C=CCn1c(SCC(=O)NCC(=O)OCC)nnc1-c1ccccn1 2396005 XNNMYVFGQBQEIP-UHFFFAOYSA-N 361.427 1.298 30 40 FDEB C=CCNC(=O)CN[C@H](C)c1ccc(S(=O)(=O)N(CC)CC)cc1 16695799 KJHKUUGUHCWTNX-CQSZACIVSA-N 353.488 1.670 30 40 FDEB Cc1ccc(S(=O)(=O)N2CC[C@@H](Oc3nccnc3C#N)C2)s1 225804820 DAGUTWNBZQMQGC-LLVKDONJSA-N 350.425 1.560 30 40 FDEB NC(=O)c1ccccc1OCC#CCNC(=O)c1cc(-c2ccccc2)n[nH]1 90743692 DCFUJNSNMDFETQ-UHFFFAOYSA-N 374.400 1.988 30 40 FDEB COc1cc(/C=N/n2c(C)cc(C)c(C(N)=O)c2=O)cc(OC)c1OC 1090474 BNIPHIXZPAGCPD-AWQFTUOYSA-N 359.382 1.472 30 40 FDEB CCCn1c(N/N=C(\C)c2ccccc2O)nc2c1c(=O)n(C)c(=O)n2C 100181479 UEZFJIVHUPTAHL-RGVLZGJSSA-N 370.413 1.385 30 40 FDEB O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2)C1CC1 101309709 JEMRGHJNCSVPJX-QEUUDLNXSA-N 354.497 1.682 30 40 FDEB C=CCn1c(SCc2nc(N)nc(N(C)C)n2)nnc1-c1ccco1 22379357 ZDTXRRXOZWLZQZ-UHFFFAOYSA-N 358.431 1.850 30 40 FDEB CN(C/C(O)=N/c1nc(-c2ccccn2)n[nH]1)S(=O)(=O)c1ccccc1 53527040 PIDRIIYGMWCVCM-UHFFFAOYSA-N 372.410 1.775 30 40 FDEB COc1ccc(CCNC(=O)COC(=O)COc2ccc(C#N)cc2)cc1 3242832 QSHVJULHABKGRD-UHFFFAOYSA-N 368.389 1.848 30 40 FDEB C[C@@]1(c2cccc(C#N)c2)NC(=O)N(Cc2nnnn2-c2ccccc2)C1=O 58201952 BPVXIWWXKYGOER-IBGZPJMESA-N 373.376 1.501 30 40 FDEB O=C1COc2cc(/C(O)=N/S(=O)(=O)c3ccccc3F)ccc2N1 48588091 JVWNACUVPBVERN-UHFFFAOYSA-N 350.327 1.850 30 40 FDEB C[C@@H](Oc1ccccc1C=Nn1c(O)nc2ccccc2c1=O)C(=O)O 409360718 RENBMTNWBSTIQX-LLVKDONJSA-N 353.334 1.836 30 40 FDEB C[C@H](Oc1ccccc1C#N)C(=O)N1CCC[C@H]([C@@]2(C)NC(=O)NC2=O)C1 75094520 YTXANFUEAQPCSF-PTAUBWNISA-N 370.409 1.162 30 40 FDEB C#C[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc(F)c(F)c2)C1)C1CCOCC1 583650959 DGEUDXLBVGLYFR-GUYCJALGSA-N 362.376 1.862 30 40 FDEB CC1(C)OB([C@H]2CCN(C(=O)c3cccc(OCC(N)=O)c3)C2)OC1(C)C 1776007547 KSWYUVQVFUMNGJ-AWEZNQCLSA-N 374.246 1.859 30 40 FDEB CC1=C(C)N[C](Nc2cc(N=C3CCCC[C@@H]3N)nnc2C(N)=O)C=C1 1560405369 PITQNBKXRLVXOE-LBPRGKRZSA-N 354.438 1.904 30 40 FDEB CCOc1ccccc1N1/C(=N/C(C)=O)S[C@H]2CS(=O)(=O)C[C@@H]21 16741094 AVTGQZNKFOOOSK-DOJSCEOXSA-N 354.453 1.707 30 40 FDEB CCCCC/C=C/C1=C(CO)[C@@H](O)[C@H]2O[C@@]2(C/C=C(\C)C(=O)O)C1=O 14417813 UDSQZJMGPSRCEM-HDKVZZTHSA-N 350.411 1.914 30 40 FDEB biogenic COC(=O)C1=C(C(=O)c2ccco2)[C@H](c2ccc(C)cc2)n2nnnc2N1 10232452 JTFSRCVBHCSVBF-HNNXBMFYSA-N 365.349 1.899 30 40 FDEB COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 17028616 CZDQARVTKZZWIP-OJVXUPTESA-N 372.443 1.069 30 40 FDEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 101317369 DEPOTKSHTJPHDF-UWLOGMJLSA-N 374.871 1.588 30 40 FDEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(C)cc1 101301978 JPOODQJCLLOHDH-QLXQBBHQSA-N 368.480 1.238 30 40 FDEB C=CCOc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)n1C 13116300 GXBWONZPJWEOLO-UHFFFAOYSA-N 360.801 1.700 30 40 FDEB Cc1ccc(Oc2c(C#N)c(=O)n(C)c(=O)n2C)c(Br)c1 14218425 MJAVJEOIEKXDHZ-UHFFFAOYSA-N 350.172 1.819 30 40 FDEB CCn1cnc2c(N3C[C@H]4CN(c5nccc(C#N)n5)C[C@@H]4C3)ncnc21 1888900833 MNAWAEQASFIVDQ-STQMWFEESA-N 361.413 1.080 30 40 FDEB COc1cc([C@H]2c3c(n(C(C)C)[nH]c3=O)NC(=O)[C@H]2[N+](=O)[O-])ccc1O 100255043 HUCLAUCIVZJEND-AAEUAGOBSA-N 362.342 1.201 30 40 FDEB C/C(=N\c1ncn(Cc2ccccc2C)n1)c1c(O)[nH]c(=O)sc1=O 101406669 AYFVUPLKUZANRW-VCHYOVAHSA-N 357.395 1.591 30 40 FDEB COC(=O)C1=C(N)Oc2ccccc2[C@]12C(=O)NC1=C2C(=O)CC(C)(C)C1 4517206 TWSQGNVCKQYLCM-HXUWFJFHSA-N 368.389 1.433 30 40 FDEB C#CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc3c(c1)OCO3)CC(=O)N2 4944458 NASXYTUXMKNLPF-SNVBAGLBSA-N 355.375 1.698 30 40 FDEB CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1 101315520 JGKVDASCSFOTKU-HJUNTIBCSA-N 370.471 1.875 30 40 FDEB CC(C)[C@H](NC(=O)c1ccco1)/C(O)=N/S(=O)(=O)C1CCOCC1 58183715 CMPCMAKQJKRFAC-ZDUSSCGKSA-N 358.416 1.499 30 40 FDEB Cc1nn(CC(=O)NC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c(=O)c(C#N)c1C 36384455 WYZPPLYEOFUCED-JRPNMDOOSA-N 359.430 1.382 30 40 FDEB C=CCN1C(=O)/C(=C\c2ccc(OCC(N)=O)c(OC)c2)SC1=S 96019525 SXKBMQJAMWXMMQ-MDWZMJQESA-N 364.448 1.947 30 40 FDEB C=CCN1C(=O)/C(=C\C(=O)OC)S/C1=N\c1[nH]cnc1C(=O)OCC 4817990 XSEWQAZATZCTQP-XTYJSQAGSA-N 364.383 1.392 30 40 FDEB CC(C)[C@](C)(C#N)NC(=O)CSc1n[nH]c(=O)n1Cc1ccccc1 8735391 NTTRYVUTGXUOGA-KRWDZBQOSA-N 359.455 1.766 30 40 FDEB CC(=O)Nc1ccc(S(=O)(=O)N/N=C/c2cccc([N+](=O)[O-])c2)cc1 1768722 AGMKHRRKRQIKKJ-MHWRWJLKSA-N 362.367 1.866 30 40 FDEB N#Cc1cc(Br)cnc1N1CCO[C@@H](C(=O)N2CCCC2)C1 1889099232 ZJDIEZPZWABMKI-CYBMUJFWSA-N 365.231 1.543 30 40 FDEB Cc1nc(N2CC[C@@H]3CN(c4ccc(C#N)cn4)C[C@@H]32)c2cnn(C)c2n1 1889149203 GWECFVIUZUGAAN-ZBFHGGJFSA-N 360.425 1.654 30 40 FDEB CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1cccc(OC)c1 17027632 DEAUCJYPJCFMPE-HJPHCXOUSA-N 368.480 1.702 30 40 FDEB COc1cc([C@H]2C3=C(CCCC3=O)Nc3nnnn32)cc([N+](=O)[O-])c1O 18196007 CHPXGLFRUDMSLT-ZDUSSCGKSA-N 358.314 1.318 30 40 FDEB CN(CC1OCCO1)C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12 61997643 MQJLEBPDEFQAAQ-DIZUZXFTSA-N 365.470 1.818 30 40 FDEB biogenic COc1cc2nc(COC(=O)c3ccco3)n(CC#N)c(=O)c2cc1OC 3305055 RKAOQROHUQEBTH-UHFFFAOYSA-N 369.333 1.887 30 40 FDEB N#Cc1ccccc1NC(=O)CCSc1nnnn1C[C@H]1CCCO1 12809291 RVXNWBJLXPFKNI-CYBMUJFWSA-N 358.427 1.845 30 40 FDEB C=CCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1cc(C)c(OC)cc1C 19821068 QGLRDPVLCXBVAT-BBRMVZONSA-N 373.496 1.027 30 40 FDEB Cc1c(Cl)cnc(NC[C@@H]2CC(=O)N(C)[C@H]2c2nccn2C)c1C#N 556693664 JKBOGVOUMNMPRZ-XHDPSFHLSA-N 358.833 2.280 30 40 FDEB COc1cc(/C=N/n2c(SC)nnc(C)c2=O)cc(OC)c1OC 27525757 SGAVSJCZJIKFKW-LZYBPNLTSA-N 350.400 1.577 30 40 FDEB Cc1nc(C)n(C[C@@H]2CCCN(C(=O)Nc3ccn(CCC#N)n3)C2)n1 333381030 AVSRQDLHMJNUDJ-OAHLLOKOSA-N 356.434 1.949 30 40 FDEB C=CCN(CC(=O)c1ccc(OC)c(OC)c1)[C@H]1CCS(=O)(=O)C1 575421941 JMILMWQDQSRCBC-AWEZNQCLSA-N 353.440 1.562 30 40 FDEB COC(=O)C1=CN2[C@H](C(N)=O)[C@H](c3ccsc3)[C@@](C#N)(C(C)=O)[C@H]2C=C1 5632228 MBSPECAYKHHJGN-LLDVTBCESA-N 371.418 1.095 30 40 FDEB C=CCN1C(=O)[C@@H]2[C@@H](CC(C)C)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 15972730 UODRRSHNGLIZDL-DICRZQGBSA-N 353.422 1.639 30 40 FDEB COc1cc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCO)ccc1O 102605101 ZGPVMANZMHWDFP-HVESIFNPSA-N 369.373 1.815 30 40 FDEB C#CCCN1CCN(Cc2cn(CC(N)=O)c3ccc(OC)cc23)CC1 22026403 FRAMHEXYNBQKJR-UHFFFAOYSA-N 354.454 1.276 30 40 FDEB COc1ccccc1C(=O)N[C@H](CCSC)C(=O)/N=C1/NCCS1 36724627 GTGGZPKGZXORCY-GFCCVEGCSA-N 367.496 1.766 30 40 FDEB O=S1(=O)CCCN1CC/N=C(/O)N1CCC(OC2CCCCC2)CC1 328848088 YHRVHJZWTAPGKE-UHFFFAOYSA-N 373.519 1.750 30 40 FDEB COCCn1cnc2c(N3CCN(c4ncccc4C#N)CC3)ncnc21 1888897883 YWKXWKQFPXXOHO-UHFFFAOYSA-N 364.413 1.066 30 40 FDEB N#CC1(C(=O)N2C[C@H]3CCn4c(C(=O)NC5CC5)nnc4[C@@H]3C2)CCCC1 2055746023 AWQLUMQEANJTJF-TZMCWYRMSA-N 368.441 1.200 30 40 FDEB CC(=O)c1cc2c(cc1NC(=O)Cn1nc(C)c(C)c(C#N)c1=O)OCO2 12728049 HXBDOOONQANKQR-UHFFFAOYSA-N 368.349 1.302 30 40 FDEB CNC(=O)C[C@@]1(O)CCCN(c2ccc(C#N)cc2Br)C1 591619413 AMXXVELOQHMTIC-HNNXBMFYSA-N 352.232 1.788 30 40 FDEB C/C(=N/NC(=N)N)c1ccc2c(c1)Cc1cc(/C(C)=N\NC(=N)N)ccc1-2 17109388 VJFYJCMGJWHYIT-OASZVOALSA-N 362.441 1.672 30 40 FDEB CC(C)[C@](C)(C#N)NC(=O)CN1C(=O)N[C@]2(CCCc3sccc32)C1=O 5679814 NNRPGNAVSQPIRZ-ROUUACIJSA-N 374.466 1.886 30 40 FDEB Cc1ccc(C#N)c(N2CCO[C@@H](C(=O)N3CCC(F)(F)CC3)C2)n1 2086881886 UYQMLOAQSCQULV-CQSZACIVSA-N 350.369 1.725 30 40 FDEB CC(C)N(C(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O)c1ccccc1 29750021 AVCCFRAXVFHVKF-UHFFFAOYSA-N 352.394 1.658 30 40 FDEB CS(=O)(=O)NCCc1ccc(C(=O)COc2cccc(C#N)c2)cc1 32837601 SFJFHHWTOWZAOA-UHFFFAOYSA-N 358.419 1.912 30 40 FDEB O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1)C1CC1 101300497 VCUDEALMQYNRQN-YXEAAEFPSA-N 354.428 1.837 30 40 FDEB C=CCNC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 36385876 NRTRXHXXYRFYCS-ZDUSSCGKSA-N 371.890 1.337 30 40 FDEB CC(C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(C)CC1 2349626 LJZXOOMEFBREEP-CQSZACIVSA-N 353.426 1.940 30 40 FDEB CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1nc(C#N)c(N2CCCCC2)o1 27026319 FFLDKQTUNYQWGD-CYBMUJFWSA-N 359.386 1.728 30 40 FDEB CCN(C(=O)[C@@H](C)Oc1ccc(C#N)cc1OC)[C@H]1CCS(=O)(=O)C1 14247448 XHQOZKIZAKSPFG-OCCSQVGLSA-N 366.439 1.370 30 40 FDEB COc1ccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)cc1OC(C)=O 4680964 CQJZDEZUGMSWGG-VCHYOVAHSA-N 373.390 1.693 30 40 FDEB N#Cc1ccc2ncc(CN3CCCC[C@@H]3C(=O)N3CCOCC3)n2c1 93014339 AXAOLSXCSFTJRX-QGZVFWFLSA-N 353.426 1.419 30 40 FDEB C=CCOc1ccc(-c2nnn(CC(=O)N3C[C@H](C)O[C@@H](C)C3)n2)cc1 15081671 NLYTXHYZMVUDLT-KBPBESRZSA-N 357.414 1.541 30 40 FDEB CCOC(=O)COc1ccccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409403275 HOSKSFIWXLEIKG-DSIZOQBWSA-N 368.389 1.770 30 40 FDEB C=C(Br)COC(=O)CNC1=NS(=O)(=O)c2ccccc21 50481760 XZKXEGIJTYNMQR-UHFFFAOYSA-N 359.201 1.177 30 40 FDEB CN(Cc1ccc(C(F)(F)F)cc1)c1c(C#N)c(=O)n(C)c(=O)n1C 54359223 DXWRHDCAXKCUGP-UHFFFAOYSA-N 352.316 1.611 30 40 FDEB COCCNC(=O)C1(n2ccnc2)CCN(Cc2ccccc2C#N)CC1 2055713201 DUCHPHVGAYXTKD-UHFFFAOYSA-N 367.453 1.509 30 40 FDEB CCOC1(OCC)N=C(N)[C@@]2(C#N)[C@H](c3ccc(NC(C)=O)cc3)[C@@]12C#N 19857659 JPTLDLHITTZRAB-CGTJXYLNSA-N 367.409 1.860 30 40 FDEB N#Cc1cccc(C(=O)N2CCC(N3CC(=O)N(C4CC4)C3=O)CC2)c1 618255969 LPVXIABGWGXYEL-UHFFFAOYSA-N 352.394 1.589 30 40 FDEB C#CCN(Cc1cccnc1)C(=O)Nc1ccn(CCCC(=O)N(C)C)n1 72290987 RAQNYXJYAJHPBW-UHFFFAOYSA-N 368.441 1.814 30 40 FDEB N#CCCN(C(=O)Cn1c(-c2ncccn2)noc1=O)c1ccccc1 58136483 FIXWXGKHNIRJNP-UHFFFAOYSA-N 350.338 1.240 30 40 FDEB N#CCN(C(=O)COC(=O)c1n[nH]c(=O)c2ccccc12)c1ccccc1 12870074 DJCFQEIMRJXCCU-UHFFFAOYSA-N 362.345 1.637 30 40 FDEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1)C1CC1 5325324 JRTSOKZCUWIMHT-RGHHBTPQSA-N 354.428 1.837 30 40 FDEB COc1ccc(C(=O)CN(N=C(C)C)[C@@H]2CCS(=O)(=O)C2)cc1OC 575424521 TVDKAABIVCCKEB-CQSZACIVSA-N 368.455 1.771 30 40 FDEB C=CCNC(=S)N1CCN(c2nc(C(C)C)nc3c(C)nn(C)c23)CC1 28559502 GIQSQIZLYMJANU-UHFFFAOYSA-N 373.530 1.978 30 40 FDEB N#Cc1cccnc1N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1 58182354 IECCPTGYARMNEJ-UHFFFAOYSA-N 368.422 1.340 30 40 FDEB C=CCN(Cc1ccccc1F)C(=O)c1cc(S(=O)(=O)NC)cn1C 58299690 NGTQOGJGKCQQHM-UHFFFAOYSA-N 365.430 1.901 30 40 FDEB COc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2C#N)c1 3445950 QHEQLAXGNZMEGA-UHFFFAOYSA-N 359.407 1.826 30 40 FDEB COc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1OCC(=O)O 409366920 XLUPJFBWWVWMBR-UHFFFAOYSA-N 369.333 1.456 30 40 FDEB N#Cc1cnc(SCC(=O)Nc2nnc(C(F)(F)F)s2)nc1N 4973671 AQIOVIVHLWWYNG-UHFFFAOYSA-N 361.334 1.532 30 40 FDEB O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1)C1CC1 101306542 MHGVJSIPDOXMGH-BKJYESAMSA-N 350.465 1.694 30 40 FDEB CCN1/C(=N\C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101314922 OKLXKDNTIRLKSW-PUSDIMDNSA-N 354.453 1.182 30 40 FDEB CCOc1ccc([C@H]2[C@]3(C#N)C4(N=C(N)[C@@]23C#N)OCCO4)cc1OC 103029047 YMUZGCMAYSHVAT-OIISXLGYSA-N 354.366 1.282 30 40 FDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2 101316496 ASVKPASSMFFZKC-YXBRMUDNSA-N 368.436 1.032 30 40 FDEB CCOC(=O)/C(C#N)=N/Nc1cccc(S(=O)(=O)N(CC)CC)c1 4183817 SCIQOOHFSAKMBA-NBVRZTHBSA-N 352.416 1.572 30 40 FDEB N#CCOC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 19077981 YBFQUWLCHPNUIN-UHFFFAOYSA-N 366.424 1.159 30 40 FDEB CS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1sccc1C#N 9502200 ZGQUEBUSINJWGT-AWEZNQCLSA-N 361.448 1.945 30 40 FDEB CN1CCN(C(=O)[C@@H]2CC23CCN(C(=O)C2(C#N)CCCCC2)CC3)CC1 95992855 VTSUWNLRBLSRJW-KRWDZBQOSA-N 372.513 1.863 30 40 FDEB CC(C)N1CCC[C@@H](N2CCN(C(=O)c3ccccc3C#N)CC2)C1=O 95998252 IZZCNGGMDDPPEH-GOSISDBHSA-N 354.454 1.715 30 40 FDEB COc1ccc(N=C[C@H]2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)nn1 408532528 IHWPZQLFSJUKDI-LBPRGKRZSA-N 353.338 1.395 30 40 FDEB C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](O)C/C=C(/C)C[C@H](OC(=O)/C(C)=C/CO)[C@@H]12 299817397 APOGLVUGPAVNAP-OPNIFLOASA-N 362.422 1.982 30 40 FDEB biogenic,in-vitro C=CC(C)(C)OC[C@H](O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 22918154 KYFRJBBPYSLQDH-QGZVFWFLSA-N 362.470 1.875 30 40 FDEB CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 100937477 QEQGMMLFPOYAEU-QDASYUEBSA-N 366.508 1.982 30 40 FDEB COCC/N=C(\NCCOC)c1ccc(Nc2ncnc3[nH]cnc23)cc1 4824428 QUPTUHDHHKNDBW-UHFFFAOYSA-N 369.429 1.726 30 40 FDEB C/C(O)=C1/C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(F)cc1 101152719 NIRJATXXTFGMFH-NOCRFKNCSA-N 362.401 1.832 30 40 FDEB CS(=O)(=O)O[C@H]1C[C@]23C=C[C@@]2(CCCC3)C[C@@H]1OS(C)(=O)=O 101044124 NNNYTJVRSCYGLA-XUXIUFHCSA-N 350.458 1.586 30 40 FDEB C=CCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(F)cc1)C1=C(COC1=O)N2 4496003 JIECGBGYJMZKKM-LBPRGKRZSA-N 355.325 1.230 30 40 FDEB Cc1csc([C@@H](C#N)C(=O)COC(=O)Cn2c(=O)oc3ccccc32)n1 9583453 SZXPIKMYULNWPM-NSHDSACASA-N 371.374 1.779 30 40 FDEB CCOC(=O)C12CCC(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)(CC1)CC2 38248770 AKFNKZFJBFQFAA-DIOPXHOYSA-N 351.422 1.695 30 40 FDEB CN1C[C@@]2(CCN(Cc3ccnn3C)C[C@@H]2O)O/C1=N\c1ccccc1 257341688 ZLKTYCBIJWIWEB-WSUGQWEGSA-N 355.442 1.375 30 40 FDEB C=CCN1C(=O)c2ccc(C(=O)N[C@H](CC(C)C)C(=O)OC)cc2C1=O 13001535 GMQDLSWLXSEZNP-OAHLLOKOSA-N 358.394 1.786 30 40 FDEB N#Cc1ccc(N2C[C@@H]3CN(C(=O)Cn4nnc5ccccc54)C[C@H]3C2)nc1 1888914183 LJMKVFPLQMCJPB-HZPDHXFCSA-N 373.420 1.293 30 40 FDEB Cc1cc(C)n(-c2cc(N3CCN(c4cccnc4C#N)CC3)ncn2)n1 1889145752 DKISYPUVENAWRM-UHFFFAOYSA-N 360.425 1.872 30 40 FDEB COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 17028730 DEPOTKSHTJPHDF-VVMFYBRISA-N 374.871 1.588 30 40 FDEB CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(O)c(O)c2)nc1 7985067 CSZRBTFWVANJHZ-VCHYOVAHSA-N 364.427 1.969 30 40 FDEB C=CCn1nnnc1S[C@H](C)C(=O)N1CCC(C(=O)OCC)CC1 69921192 BNZHBRAYGLODLT-LLVKDONJSA-N 353.448 1.141 30 40 FDEB CCn1cc(C#N)c(=O)n(CC(=O)N[C@@H](C)c2cc3ccccc3o2)c1=O 14075667 ATXBKHCDINBQCA-LBPRGKRZSA-N 366.377 1.525 30 40 FDEB Cc1nn(C(N)=S)c(O)c1[C@@H](c1cccc([N+](=O)[O-])c1)C(C#N)C#N 4520466 GJVSFCILLDKUAW-ZDUSSCGKSA-N 356.367 1.692 30 40 FDEB C[C@H](/N=C(/O)Nc1ccnn1[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCCCO1 330074899 LLKMVFNXZMPQCF-XQQFMLRXSA-N 356.448 1.526 30 40 FDEB N#CC1(C(=O)N2CC[C@@H]3C[C@@H](C(=O)NCc4ccco4)O[C@H]3C2)CCCC1 1565549706 ZZMPSXWZRJGXPY-PVAVHDDUSA-N 371.437 1.986 30 40 FDEB C#C[C@](C)(CC)OC[C@H](O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 22918267 HJEOOMUVEKUXHJ-WIYYLYMNSA-N 374.481 1.712 30 40 FDEB CCOc1ccc([C@@H]2[C@@]3(C#N)C(N)=NC4(OCCO4)[C@]23C#N)cc1OC 100218118 YMUZGCMAYSHVAT-HYVNUMGLSA-N 354.366 1.282 30 40 FDEB C=CCNC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20461556 NPSSGGNIANGCIO-QGZVFWFLSA-N 350.484 1.963 30 40 FDEB COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCN2CCOCC2)cc1 4123541 DBTTZJKRHYPQRF-QGZVFWFLSA-N 360.410 1.312 30 40 FDEB CN1/C(=N/C(=O)COc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 9047855 ZLMCYZYMFFLCNR-LQTLPLJTSA-N 374.871 1.446 30 40 FDEB Cc1n[nH]c(N/N=C/c2cc3c(cc2Br)OCO3)nc1=O 15015608 XQYNHBMSLWMVQF-LNKIKWGQSA-N 352.148 1.411 30 40 FDEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1 97968451 DFPOSWLDOXAGON-NZQCTYEBSA-N 358.416 1.074 30 40 FDEB CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F 32634799 AGGOKAOSZMRITQ-AAGTZJIKSA-N 360.407 1.976 30 40 FDEB CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](c2cccc(F)c2)[C@H]1S(C)(=O)=O 252515295 IGHKGWSOCHWMFG-WOSRLPQWSA-N 357.403 1.799 30 40 FDEB C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3cc(C)on3)cc2C1=O 3568595 VKKKGHPLNHAOQZ-UHFFFAOYSA-N 369.333 1.561 30 40 FDEB NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc2c(c1)OCO2 59488763 KQWFWTIRBMMYRT-FRKPEAEDSA-N 364.339 1.417 30 40 FDEB CCOc1cc(/C=N/c2ccc(S(=O)(=O)N=C(N)N)cc2)ccc1O 6844768 UQYNCTVHAAGZLH-VXLYETTFSA-N 362.411 1.504 30 40 FDEB Cc1cc(CN2CC3(C[C@@H](COc4ccc(C#N)cn4)CN3C)C2)no1 585093961 SYFMQXLQMILCBC-MRXNPFEDSA-N 353.426 1.835 30 40 FDEB CCC1=C(C)C(=O)[C@@]23OC(=O)C[C@H](C)[C@@]4(O2)C(OC)=CC(=O)[C@@]4(O)[C@@]13C 1772591376 AIPACYGJDNICHW-QRDWVMTRSA-N 362.378 1.194 30 40 FDEB CC(C)=NNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl 5208836 QDEOPPWLHFBCAG-UHFFFAOYSA-N 374.832 1.943 30 40 FDEB C=CCN[C@@H]1CS(=O)(=O)C[C@H]1S(=O)(=O)c1cc(C)c(OC)cc1C 19821070 QGLRDPVLCXBVAT-CZUORRHYSA-N 373.496 1.027 30 40 FDEB CCn1c(=O)c2c(nc(N/N=C/c3ccccc3Cl)n2C)n(C)c1=O 36693396 GLYRAJSDXLNCAD-GIJQJNRQSA-N 360.805 1.553 30 40 FDEB CN(c1ncc(C(F)(F)F)cc1Cl)n1cc(C#N)c(=O)n(C)c1=O 3116913 ZBBMXNLGZFZNRA-UHFFFAOYSA-N 359.695 1.385 30 40 FDEB C=CCSc1ccccc1NC(=O)Cn1c(=O)c(C#N)cn(CC)c1=O 10854364 SOMUDGRAAUWSAD-UHFFFAOYSA-N 370.434 1.818 30 40 FDEB Cn1c(=O)/c(=C/c2ccc(F)cc2F)s/c1=C(\C#N)C(=O)C(C)(C)C 96852240 CJSDGBSXZPIFOS-JARQVZEWSA-N 362.401 1.843 30 40 FDEB N#Cc1nccnc1O[C@H]1CCN(C(=O)[C@H]2Cc3ccccc3CO2)C1 225803332 MVJOSAVJYBUMAQ-DOTOQJQBSA-N 350.378 1.469 30 40 FDEB CCC1=C(C)C(=O)[C@@]23OC(=O)C[C@H](C)[C@@]4(O2)C(OC)=CC(=O)[C@]4(O)[C@@]13C 1772591380 AIPACYGJDNICHW-VMVDLTIBSA-N 362.378 1.194 30 40 FDEB N#Cc1ccc(OCC(=O)N2CCC[C@H](C(=O)N3CCOCC3)C2)cc1 14554638 UWTBLXWORCVGRP-INIZCTEOSA-N 357.410 1.034 30 40 FDEB COc1cc([C@H]2c3c(n(C(C)C)[nH]c3=O)NC(=O)[C@@H]2[N+](=O)[O-])ccc1O 100255057 HUCLAUCIVZJEND-WCQYABFASA-N 362.342 1.201 30 40 FDEB Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cn1 23446111 IEKQQRITYSBTQS-UHFFFAOYSA-N 370.434 1.408 30 40 FDEB N#Cc1cn(C2CC2)c(=O)n(C[C@@H](O)c2ccc(OC(F)F)cc2)c1=O 58282404 CEQRHNTURAKBLI-CQSZACIVSA-N 363.320 1.552 30 40 FDEB CCC(CC)NC(=O)[C@@H]1CN(CC(=O)N(C)CCC#N)c2ccccc2O1 58215090 RIZWLEPTSNMTMR-SFHVURJKSA-N 372.469 1.931 30 40 FDEB COc1ccc2[nH]c3c(=O)n(/N=C/c4ccc(O)cc4)c(=O)[nH]c3c2c1 13551224 OSKLUONEUBRORG-DJKKODMXSA-N 350.334 1.768 30 40 FDEB COc1ccc(N2/C(=N/C(C)=O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 5158726 YJBOFEFGMNTVGD-PKSOXUJMSA-N 374.871 1.970 30 40 FDEB C=CCn1c(S[C@@H](C)C(=O)N2CCOCC2)nc2sccc2c1=O 36800682 XQVYBVWBMOEHFK-NSHDSACASA-N 365.480 1.983 30 40 FDEB N#Cc1ccc(CCC(=O)N2CC(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)C2)cc1 238830991 FWUJOXCAKVBGKD-ROUUACIJSA-N 363.417 1.653 30 40 FDEB CCOc1ccc(C(=O)N2CCC[C@@H](Oc3nccnc3C#N)C2)cn1 225486640 FNUOCLMYMLHZHS-CQSZACIVSA-N 353.382 1.826 30 40 FDEB CC[C@@H](CN1CCOCC1)O/C(O)=N/S(=O)(=O)c1ccc(C)cc1 16611337 OHJKKHXGLZIELD-AWEZNQCLSA-N 356.444 1.725 30 40 FDEB C#CCNC(=O)CN1CCCN(C(=O)c2ccccc2C(F)(F)F)CC1 36395728 JHCDMDFYUGFQBZ-UHFFFAOYSA-N 367.371 1.603 30 40 FDEB N#Cc1ccccc1NC(=O)C(=O)NCC1CCN([C@@H]2CCSC2)CC1 225574805 UNRIYIJAKMXXPN-MRXNPFEDSA-N 372.494 1.830 30 40 FDEB CCNC(=O)C[C@@H]1S/C(=N\c2ccc(C)c([N+](=O)[O-])c2)N(C)C1=O 102876653 MZERRBVFTJYLKE-JTFSYWPOSA-N 350.400 1.991 30 40 FDEB C=CCNC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 113965208 SONXRHJUMYNRLM-UHFFFAOYSA-N 354.428 1.306 30 40 FDEB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)COc2ccccc2C#N)C1=O 8761830 DAFWBOXHRYQKRX-LJQANCHMSA-N 364.361 1.435 30 40 FDEB C=C(C)CN1CCN(C[C@@H](CC(=O)NCc2ccccc2)C(=O)O)CC1 71281156 DTCKVBKDWCUSBD-GOSISDBHSA-N 359.470 1.587 30 40 FDEB Cn1ncc(C#N)c1NC(=O)c1cc(-c2ccc(F)cc2)nc2ncnn12 36619334 FBQHIUWNJOVFPV-UHFFFAOYSA-N 362.328 1.788 30 40 FDEB Cc1ccc(S(=O)(=O)NCc2ccc(/C=N/NC(N)=S)o2)cc1 217038597 NFSFHMHIVMCOLB-LZYBPNLTSA-N 352.441 1.234 30 40 FDEB COc1ccc(O[C@H]2CCN(S(=O)(=O)c3ccc(C#N)cc3)C2)nn1 225442419 DTFRECGOOSPBGS-ZDUSSCGKSA-N 360.395 1.199 30 40 FDEB CC(C)C(=O)NC[C@H]1CCC2(CN(C(=O)c3cccc(C#N)c3)C2)OC1 575406263 YSNQTRGZTFZJBA-MRXNPFEDSA-N 355.438 1.952 30 40 FDEB Cc1occc1C(=O)NCC(=O)N1CCN(c2cccc(F)c2C#N)CC1 52716874 GAFUFUZRSNAKGL-UHFFFAOYSA-N 370.384 1.677 30 40 FDEB N#Cc1ccccc1OCC(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2 3282222 NOQSCUORHDIQAW-UHFFFAOYSA-N 366.329 1.694 30 40 FDEB C=CCN(Cc1ccc(OC)cc1)C(=O)CCc1c(C)[nH]c(=O)[nH]c1=O 58217728 OEMGQOUCGUBEFE-UHFFFAOYSA-N 357.410 1.528 30 40 FDEB C#CCNC(=O)CN1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1 27773205 SUWTYTQVGCCVTC-UHFFFAOYSA-N 355.360 1.452 30 40 FDEB C=CCNC(=S)N1CC2(C)CN(C(=S)NCC=C)CC(C)(C1)C2=O 13635594 WDKKGNDSFNZOGN-UHFFFAOYSA-N 366.556 1.320 30 40 FDEB CCCCn1c(=O)[nH]c(O)c(C(=O)/C=C/c2ccc(O)c(OC)c2)c1=O 9087282 SFDQTZKBAQIVNG-SOFGYWHQSA-N 360.366 1.653 30 40 FDEB CCS(=O)(=O)[C@H]1[C@H](c2ccc(Br)cc2)[C@@]1(C#N)C(=O)O 218201098 FXRSRHPQFTZITO-GMXVVIOVSA-N 358.213 1.944 30 40 FDEB CC(C)[C@@H]1CC[C@H](C)[C@H](OC(=O)C[n+]2cccc(C(=O)NCCO)c2)C1 229898554 HBWIASDDPUEFOV-LZLYRXPVSA-O 363.478 1.700 30 40 FDEB NCCOCCOCCOCCNC(=O)OC[C@H]1[C@H]2CCC#CCC[C@H]21 169724515 WICZFPOMYSGZNG-BCDXTJNWSA-N 368.474 1.161 30 40 FDEB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)N[C@](C)(C#N)C3CC3)C2=O)cc1 4476964 RKEDYPUYNSSNHM-RTBURBONSA-N 354.410 1.571 30 40 FDEB C=C1CC[C@H]2[C@@](C)(CC[C@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O 4081946 BOJKULTULYSRAS-XGMRZYOMSA-N 350.455 1.963 30 40 FDEB biogenic,in-vitro COC(=O)c1ccccc1C(=O)N1CC[C@@H](Oc2nccnc2C#N)C1 219944609 UXFDJRIVDKMUIG-GFCCVEGCSA-N 352.350 1.428 30 40 FDEB N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F 101306151 GUPZKKGCESETDN-OXLCNLPBSA-N 353.400 1.341 30 40 FDEB Cc1ccc(N2/C(=N\C(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C 101318193 UWUYSWNARLUIRM-GGNAOWBESA-N 363.464 1.819 30 40 FDEB C#Cc1cc(F)c(NC(=O)C(=O)Nc2cnn(CCN(C)C)c2)c(F)c1 95461430 VLWPRPLKNBLEJI-UHFFFAOYSA-N 361.352 1.281 30 40 FDEB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(C)CCC#N 40461168 IAZOSRKXKSRFMQ-UHFFFAOYSA-N 351.428 1.002 30 40 FDEB COC(=O)C1=CN2[C@H](C(N)=O)[C@H](c3ccsc3)[C@](C#N)(C(C)=O)[C@@H]2C=C1 5632192 MBSPECAYKHHJGN-YRBFXIGRSA-N 371.418 1.095 30 40 FDEB C=CCOC(=O)C1=C(N)OC(C)=C(C(=O)OC)[C@@]12C(=O)Nc1ccccc12 2490472 CAMOTDRESBQCBY-LJQANCHMSA-N 370.361 1.253 30 40 FDEB C#CCNC(=O)[C@@H](C)N1CCN(C(=O)c2cc(Cl)c(Cl)n2C)CC1 78976013 UFZURIFONYEAMB-LLVKDONJSA-N 371.268 1.228 30 40 FDEB C=CCN1C(=O)[C@@H](C(=O)N2CCOCC2)[C@H]2C[C@]1(C)Oc1ccccc12 2087283 DGPRBILWCFOGOL-VPWXQRGCSA-N 356.422 1.772 30 40 FDEB CN1C(=O)COC[C@@H]1[C@H](O)c1ccc(NC(=O)c2cccc(C#N)c2)cc1 67896950 ULSZFNKTURNWGP-IEBWSBKVSA-N 365.389 1.701 30 40 FDEB biogenic,in-vitro COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C[C](C)OC2=O 1560408726 FYEWCHMVFDTBPY-JGTNSGPHSA-N 361.370 1.764 30 40 FDEB CN(C(=O)COC(=O)c1ccc(OCC(N)=O)cc1)C1(C#N)CCCCC1 8777985 BEUUSXCNHSJDQS-UHFFFAOYSA-N 373.409 1.392 30 40 FDEB C[C@H](Oc1ccccc1C=Nn1c(O)nc2ccccc2c1=O)C(=O)O 409360722 RENBMTNWBSTIQX-NSHDSACASA-N 353.334 1.836 30 40 FDEB COc1cc([C@@H](CC(=O)NCC#N)c2oc(C)cc(=O)c2O)ccc1O 524731604 DKIUTNUTSBNBBT-GFCCVEGCSA-N 358.350 1.530 30 40 FDEB biogenic NC(=S)N/N=C/c1ccc(OC2=NS(=O)(=O)c3ccccc32)cc1 95481826 NPPJIQGNCXFYCO-RQZCQDPDSA-N 360.420 1.382 30 40 FDEB N#CCCn1c(N2CCOCC2)nc2ncc3c(c2c1=O)CCCC3=O 19973992 RENZSHOVBMRQDM-UHFFFAOYSA-N 353.382 1.061 30 40 FDEB Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)o1 10451507 ZAHJKWJMBQMCAW-UHFFFAOYSA-N 359.407 1.606 30 40 FDEB CC[C@@H](C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1C)c1ccccc1 9049942 YCFKQMHGCGHCBD-AOFMPJRZSA-N 352.481 1.907 30 40 FDEB CCCn1c(N/N=C/c2ccc(OCC)cc2)nc2c1c(=O)[nH]c(=O)n2C 12551649 SEGZYMPHPHDESZ-YBFXNURJSA-N 370.413 1.678 30 40 FDEB COc1ccc(N2/C(=N\C(C)=O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 101316368 YJBOFEFGMNTVGD-CMZZYNCISA-N 374.871 1.970 30 40 FDEB COC(=O)c1ccc(COc2ccc(/C=N/NC(N)=S)cc2OC)o1 2284156 ZZIRHZNEZNVPHA-QGMBQPNBSA-N 363.395 1.821 30 40 FDEB COc1cc(/C=C/C(=O)OCC(=O)NCC(F)(F)F)ccc1OCC#N 3334376 TZCNZLXKXHOIQU-HWKANZROSA-N 372.299 1.832 30 40 FDEB C#CCOC(=O)c1cc(N(C)C(=O)C(F)(F)F)ccc1N1CCOCC1 226278418 OCZPXGRPGNGPBW-UHFFFAOYSA-N 370.327 1.838 30 40 FDEB CC(C)CCn1c(N/N=C/c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 96306629 JYTCWEKYQDBPFL-UDWIEESQSA-N 368.441 1.926 30 40 FDEB N#Cc1cc(S(=O)(=O)N2CCO[C@@H](C(=O)O)C2)ccc1C(F)(F)F 573181818 NZCOQTAMBADZBW-LLVKDONJSA-N 364.301 1.051 30 40 FDEB N#Cc1ccc(N2CCN([C@H](C(N)=O)c3ccccc3)CC2)c([N+](=O)[O-])c1 12515992 DJVNPWKVKHTSDL-SFHVURJKSA-N 365.393 1.815 30 40 FDEB Cn1c(=O)n(C[C@@H](C#N)CCC#N)c(=O)c2ccc(C(F)(F)F)nc21 28920671 HHHHOMBGVOQTPJ-SECBINFHSA-N 351.288 1.558 30 40 FDEB COc1ccccc1N1/C(=N/C(=O)C2CC2)S[C@@H]2CS(=O)(=O)C[C@@H]21 5306440 QGJAZHFBUOXYFR-SXLZIHSGSA-N 366.464 1.707 30 40 FDEB CCN(C(=O)[C@H](C)OC(=O)c1ccc(C#N)cc1)[C@H]1CCS(=O)(=O)C1 15706771 YCBXECGGPWUAKB-WFASDCNBSA-N 364.423 1.139 30 40 FDEB N#Cc1nccnc1N1CCC[C@H](S(=O)(=O)N2CCc3ccccc32)C1 95999620 GCUJCIHUGPGUAM-HNNXBMFYSA-N 369.450 1.710 30 40 FDEB Cc1ncsc1C/N=C(/O)N1CCO[C@@H](c2ccnc(N(C)C)n2)C1 329699908 GIGAIZCAGFLJPS-CYBMUJFWSA-N 362.459 1.795 30 40 FDEB N#Cc1cccc(CN2CCOC[C@]3(CC[C@H](Cn4cncn4)O3)C2)c1 96160489 SPCPKSIGXARGOY-MOPGFXCFSA-N 353.426 1.600 30 40 FDEB C=CCN(CC=C)C(=O)COC(=O)/C(=C\c1ccccc1)n1nnnc1C 97664320 PVAQLQBTFMCANS-GHRIWEEISA-N 367.409 1.723 30 40 FDEB O=C1CN(C(=O)c2ccc(-n3cccn3)c(C#Cc3ccccn3)c2)CCN1 19399827 GHJJFRNASXQIPE-UHFFFAOYSA-N 371.400 1.239 30 40 FDEB O=C(CON=C1c2ccccc2-c2ccccc21)N[C@@H]1CCS(=O)(=O)C1 14354335 VZAKZTUKWLGFOL-CYBMUJFWSA-N 370.430 1.739 30 40 FDEB Oc1ccc(/C=N\N2CCN(/N=C/c3ccc(O)cc3O)CC2)c(O)c1 8649333 BRFSGOLVUFKOST-UHWBUFEVSA-N 356.382 1.495 30 40 FDEB CCC[C@H]1[C@H](c2ccc(OC)cc2)C(C#N)(C#N)[C@]2(C#N)C[C@@]1(O)NC2=O 102675027 YLKIZWGGFIUOGY-DUPRYPCISA-N 364.405 1.961 30 40 FDEB Cn1c(NCc2ccc(CN3CCCCC3)cc2)c(C#N)c(=O)n(C)c1=O 12878297 KNXMRVKBDWOLHS-UHFFFAOYSA-N 367.453 1.554 30 40 FDEB CC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1nc(C)c(C)c(C#N)c1=O 7384569 OGLATHJYWYHFMQ-KRWDZBQOSA-N 352.394 1.048 30 40 FDEB COCC/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(OC)c(OC)c2)S1 7786886 LUNLJSUBVDUNPB-ZDUSSCGKSA-N 367.427 1.266 30 40 FDEB N#Cc1cccc(C(=O)N2CCN(CCNC(=O)c3ccsc3)CC2)c1 42382967 FCCSOPMNAMNRNV-UHFFFAOYSA-N 368.462 1.808 30 40 FDEB CCOC1(OCC)N=C(N)[C@]2(C#N)[C@@H](c3ccc(OC)c(OC)c3)[C@]12C#N 103027900 KNEKXRYDDQMOLY-NJAFHUGGSA-N 370.409 1.919 30 40 FDEB CCC[C@H]1[C@@H](c2ccc(OC)cc2)C(C#N)(C#N)[C@]2(C#N)C[C@]1(O)NC2=O 100713383 YLKIZWGGFIUOGY-WBQJQJEBSA-N 364.405 1.961 30 40 FDEB N#C[C@H](C(=O)NCc1ccccc1)C(=O)[C@@H]1CC(=O)N(C2CCCC2)C1 103503595 FKSNXRQIYLIGHX-WBVHZDCISA-N 353.422 1.803 30 40 FDEB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3cccc(C#N)c3)C2=O)o1 58194819 HZEBOZYVTRXPLE-GOSISDBHSA-N 352.350 1.865 30 40 FDEB COCc1cc(C)n(CC(=O)OCc2ccc(OC)cc2)c(=O)c1C#N 408605608 MMJLSAJMULZFER-UHFFFAOYSA-N 356.378 1.927 30 40 FDEB O=C1CCCC2=C1[C@@H](c1ccccc1C(=O)O)c1c([nH]c(=O)[nH]c1=O)N2 18199436 OCJLHHHYCBLPAQ-GFCCVEGCSA-N 353.334 1.326 30 40 FDEB COc1ccc2c(c1)/C(=N\NC(N)=S)C(=O)N2CC(=O)c1ccccc1 13764874 BKDDSHAWGZMVOW-CAPFRKAQSA-N 368.418 1.462 30 40 FDEB C=C(C)Cn1c(=O)c2c(nc3n2CCN3c2cccc(C)c2)n(C)c1=O 3015767 GTTNHTDITSZHQH-UHFFFAOYSA-N 351.410 1.933 30 40 FDEB C=CCO[C@H](C)C(=O)N[C@]12CCC[C@@H]1N(C(=O)c1csc(O)n1)CC2 1775990914 ICBSOKYIDDOHEU-ZUCKAHLUSA-N 365.455 1.693 30 40 FDEB Cc1ccc(S(=O)(=O)O[C@H]2[C@@H]3OC[C@@H](O3)[C@H]3OC(C)(C)O[C@H]32)cc1 1570007663 ZRGAFSDLQODLRO-KJWHEZOQSA-N 356.396 1.344 30 40 FDEB C#CCN(CC1=C(C(=O)OCC)CNC(=O)N1)[C@@H]1CCc2ccccc21 47405916 QZYAUEFFFFRCRR-GOSISDBHSA-N 353.422 1.739 30 40 FDEB NC(N)=NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1 1893937 CUCLXMXIBGJMCS-UHFFFAOYSA-N 367.431 1.597 30 40 FDEB COc1cccc([C@@H]2C3=C(CCCC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)c1OC 18199423 CQOSNZPQRXWLIA-CYBMUJFWSA-N 369.377 1.645 30 40 FDEB COc1nc(N/N=C/c2ccc(OC)c(OC)c2)nc(N2CCOCC2)n1 4713063 APPIEXJZILUZLK-WOJGMQOQSA-N 374.401 1.180 30 40 FDEB N/C(=N\O)N/N=C/c1cc(Br)cc(Br)c1O 6499580 RVXULOSKNOTEBK-KGVSQERTSA-N 351.986 1.545 30 40 FDEB CCNC(=S)N/N=C/c1cc(Br)ccc1OCC(=O)OC 6594454 UZRQVTJMOFIUJK-FRKPEAEDSA-N 374.260 1.819 30 40 FDEB CN(Cc1ccccc1F)C(=O)CNS(=O)(=O)c1cccc(C#N)c1 3448733 SBVBDQKUCCURQS-UHFFFAOYSA-N 361.398 1.634 30 40 FDEB C=CCNc1nnc(SCC(=O)NC(=O)NCc2ccco2)s1 5783812 GJKVKPBGZZIDQA-UHFFFAOYSA-N 353.429 1.847 30 40 FDEB Cc1cc(C)nc(N/C(=N/C(=O)c2ccco2)NCCc2c[nH]cn2)n1 18223225 WUVGXYIKXSAFOT-UHFFFAOYSA-N 353.386 1.850 30 40 FDEB O=C1NC(=NNC(=S)Nc2ccccc2)NC(=O)C1Cc1ccccc1 5589593 MYKAWRVUBQBJOQ-UHFFFAOYSA-N 367.434 1.349 30 40 FDEB Cc1nc(N2CCOCC2)sc1/C=N/NS(=O)(=O)c1ccccc1 40161291 JYPYXZRZUBIBPH-LFIBNONCSA-N 366.468 1.601 30 40 FDEB COC(=O)[C@H](CC(C)C)NC(=O)CSc1nc(N)c(C#N)cc1C#N 23584903 NSFQTDLCXJJUFD-LBPRGKRZSA-N 361.427 1.203 30 40 FDEB C=C(C)Cn1c(=O)c2c(nc3n2CCN3Cc2ccc(C)cc2)n(C)c1=O 4251453 WKYAMXFLWAHEND-UHFFFAOYSA-N 365.437 1.801 30 40 FDEB C=CCn1c(-n2nc(C)cc2C)nc2c1c(=O)n(CC(=C)C)c(=O)n2C 12516342 CPSLMLXBXJPUQV-UHFFFAOYSA-N 354.414 1.461 30 40 FDEB CCOc1cc(C#N)ccc1OCC(=O)N(C)CC(=O)Nc1cc(C)on1 12600806 OXMPDBHTFIPEOB-UHFFFAOYSA-N 372.381 1.729 30 40 FDEB C#CCN([C@@H]1CCc2ccccc21)S(=O)(=O)c1cc(C(=O)NC)n(C)c1 58229152 XVVJVMAOXJIXRC-QGZVFWFLSA-N 371.462 1.696 30 40 FDEB C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCc1ccc(C#N)cc1 39569366 JLJGDZIOATUBFU-GFCCVEGCSA-N 369.402 1.729 30 40 FDEB O=C1N=C(O)/C(=N\Nc2ccccc2C(=O)NCc2ccccc2)C(=O)N1 6885189 BIWIQDJJJXDUAJ-UHFFFAOYSA-N 365.349 1.591 30 40 FDEB C=CCc1cc(C(=O)O[C@@H](C)C(=O)NC(=O)NC)cc(OC)c1OC 16171384 KOAJWDOEQYPHHU-JTQLQIEISA-N 350.371 1.433 30 40 FDEB Cc1cc(=O)[nH]c(SCC(=O)NCc2ccc3c(c2)OCO3)c1C#N 9514610 SFZXYMZXYLHGOZ-UHFFFAOYSA-N 357.391 1.692 30 40 FDEB C=CCNC(=O)c1cccc(S(=O)(=O)N[C@H](C)CN(CC)CC)c1 97166161 RLHMUULHCHBKRF-CQSZACIVSA-N 353.488 1.611 30 40 FDEB Cn1ccnc1[C@@H]1OCC[C@H]1CNS(=O)(=O)CC1(C#N)CCCC1 595344128 LYZNFUSCRPDPRX-UONOGXRCSA-N 352.460 1.501 30 40 FDEB CC1=C(C(=O)O)N2C(=O)C(=N/C(O)=C(\N)c3ccc(O)cc3)[C@H]2SC1 1560410049 XXTXDLNJKFGTQR-KMZFHUKPSA-N 361.379 1.250 30 40 FDEB N#Cc1nccnc1O[C@H]1CCCN(S(=O)(=O)C2CCCCC2)C1 225491196 ZWGBZVNNQJCCKP-ZDUSSCGKSA-N 350.444 1.854 30 40 FDEB N#Cc1cccnc1N1C[C@@H]2CN(Cc3nnc(C(F)(F)F)o3)C[C@@H]2C1 2086861258 ZXEJLIMUOIMFTO-TXEJJXNPSA-N 364.331 1.923 30 40 FDEB NC(=O)c1ccc(NC(=O)[C@H]2CCCN2/C=C/C(=O)C(F)(F)F)cc1 4119728 AULXLZRBQZVXEO-YPUOHESYSA-N 355.316 1.834 30 40 FDEB CC(C)NC(=O)C[C@@H]1S/C(=N\N=C\c2ccc([N+](=O)[O-])cc2)NC1=O 5013788 QUHGBBCYXQJICW-WIJRQFRKSA-N 363.399 1.431 30 40 FDEB N#Cc1nc(NC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)[nH]c1C#N 12544339 NGRTXEJITMPHSJ-UHFFFAOYSA-N 351.294 1.402 30 40 FDEB CS(=O)(=O)c1ccc(C(=O)N2CCN(c3cc(C#N)ccn3)CC2)cc1 48301474 RXDYRGNTLMJOJG-UHFFFAOYSA-N 370.434 1.319 30 40 FDEB COc1ccccc1N(CCC#N)C(=O)CSc1nc(=O)c(C)n[nH]1 7985569 OIPBOOWMNXTTJI-UHFFFAOYSA-N 359.411 1.521 30 40 FDEB CSc1nc(C2CC2)cc(C(=O)O[C@H](C)C(=O)N2CCNC2=O)c1C#N 9835639 PEFNWXXQKCQESE-SECBINFHSA-N 374.422 1.650 30 40 FDEB Cn1c(=O)n(C)c2cc(C[C@H](C#N)C(=O)Nc3cccc(O)c3)ccc21 61718449 MIXALQZYTSWPGL-CYBMUJFWSA-N 350.378 1.904 30 40 FDEB O=c1[nH]nc(N/N=C2\c3ccccc3-c3nc4ccccc4nc32)c(=O)[nH]1 12561822 GRIOJWWZWBQIPD-HYARGMPZSA-N 357.333 1.246 30 40 FDEB C=CCc1ccc(OC[C@H](O)CN2C(=O)N[C@@](C)(C3CC3)C2=O)c(OC)c1 14251559 RSGXOCRJMWAZSY-QRWLVFNGSA-N 374.437 1.884 30 40 FDEB CCOC(=O)N1CCN(C2=C(NC(C)=O)C(=O)c3ccccc3C2=O)CC1 4452115 OCHZWZUJKHTCOR-UHFFFAOYSA-N 371.393 1.187 30 40 FDEB CN(c1nccnc1C#N)C1CN(c2ccc3nnc(C4CCC4)n3n2)C1 585593803 KXJGNADHDNFKAC-UHFFFAOYSA-N 361.413 1.378 30 40 FDEB C=C(C)CN(CC)S(=O)(=O)c1ccc2[nH]cc(C(=O)O)c(=O)c2c1 426003 TXYORYHXXIDTDI-UHFFFAOYSA-N 350.396 1.813 30 40 FDEB COCCOc1ccc(C(F)(F)F)cc1NC(=O)Cn1cnnc1C#N 53224977 QMWOLHJRYISIBS-UHFFFAOYSA-N 369.303 1.832 30 40 FDEB N#C[C-](C#N)[C@H](c1cccnc1)[C@@H](C(N)=O)[n+]1ccc(-c2ccncc2)cc1 100670524 MKMNQDXWOMZZES-PMACEKPBSA-N 368.400 1.863 30 40 FDEB C=CCN1C[C@@H]2CN(C(=O)c3cccnc3)CCC[C@]2(C(=O)OCC)C1 96055982 GQBXLEPXQIVQQQ-XLIONFOSSA-N 357.454 1.985 30 40 FDEB CN(C)S(=O)(=O)c1ccc(NC(=O)COc2ccc(C#N)cc2)cc1 6221691 DHJPQESIAICBJV-UHFFFAOYSA-N 359.407 1.826 30 40 FDEB N/C(Cn1cnc2ccccc21)=N/OCC(=O)N1CCc2sccc2C1 97165727 BQZGKHJJROXTAF-UHFFFAOYSA-N 369.450 1.972 30 40 FDEB Cc1nn(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)c(=O)c(C#N)c1C 7384948 AEEIYHKXAXWTAG-CYBMUJFWSA-N 368.393 1.380 30 40 FDEB C#CCOc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cccc1[N+](=O)[O-] 409409526 WCAGYZQZVVOBIN-GVAFMPQTSA-N 365.345 1.748 30 40 FDEB N#C[C@@H]1[C@H](c2ccc(Cl)cc2)[C@H](C(N)=O)C(=O)N[C@]1(O)c1ccccc1 5496633 PZTCWFXEAFXKIS-OLMMMNRUSA-N 369.808 1.640 30 40 FDEB CC1(C)[C@H]2CC[C@]1(C)/C(=N/N=C1\NC(=O)[C@@H](CC(=O)NC(N)=O)S1)C2 11859866 OVPZZMJWZKQGIX-PPMBKTFQSA-N 365.459 1.361 30 40 FDEB CN(C(=O)COc1ccccc1C#N)[C@@H]1CCCC[C@H]1S(C)(=O)=O 76497772 GMHXYZKLNRRHEP-GDBMZVCRSA-N 350.440 1.751 30 40 FDEB COc1ccc(N2/C(=N\C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 101318745 RWXCQBJCPMJCAN-QLXQBBHQSA-N 366.464 1.707 30 40 FDEB C#CCNC(=O)CNC1(c2cccc(Br)c2)CCOCC1 55055629 QWBAIEAFPMTULT-UHFFFAOYSA-N 351.244 1.794 30 40 FDEB O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 5486042 FPBUTPVYOILURQ-MRMLTLRBSA-N 368.436 1.153 30 40 FDEB C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)NC2(C#N)CCCC2)C1=O 7019217 QLBWMOMUDUVBFK-IBGZPJMESA-N 368.437 1.882 30 40 FDEB COc1ccc(CNC(=O)CN/C=C2/C(=O)Oc3ccccc3C2=O)cc1 1547200853 LHEDZASVARECSR-LFIBNONCSA-N 366.373 1.587 30 40 FDEB COc1cc([N+](=O)[O-])c2nc(/C=N\NC(N)=S)ccc2c1[N+](=O)[O-] 33733833 UNDGYNVAXQAKGQ-RZNTYIFUSA-N 350.316 1.227 30 40 FDEB N#CCCN(CCC#N)C(=O)Cn1nc(-c2ccc(F)cc2)ccc1=O 58191194 IRJHXLTVWYDROV-UHFFFAOYSA-N 353.357 1.705 30 40 FDEB N#Cc1cccc(NC(=O)Cn2c(=O)ccn(Cc3ccccc3)c2=O)c1 7807745 DEELWDUSAJUMMV-UHFFFAOYSA-N 360.373 1.569 30 40 FDEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c([N+](=O)[O-])cc1OC 409342678 GOEIDRJDCHPXSA-UHFFFAOYSA-N 370.321 1.910 30 40 FDEB O=c1c(/C=N/C[C@@H]2CCCO2)c(NC[C@@H]2CCCO2)nc2ccccn12 96517710 ZTUGGWZYBGRUAF-MQFPYMSISA-N 356.426 1.883 30 40 FDEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@@H]2c1ccc([N+](=O)[O-])cc1 17073906 LPGCGFMXLPANNV-DDHOLCJHSA-N 358.350 1.851 30 40 FDEB Cc1nc(N2CCOCC2)cc(N2CCN(c3ccc(C#N)cn3)CC2)n1 1888849918 MDNSNJNDWZKRGC-UHFFFAOYSA-N 365.441 1.215 30 40 FDEB C=CCNC(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1 4475773 UOAKSJAQWOYWPX-UHFFFAOYSA-N 368.455 1.407 30 40 FDEB C=CCOC[C@@]12CCCO[C@H]1CCN(S(=O)(=O)c1cn(C)cn1)C2 107711706 XZZFHIFCQISDRN-HOCLYGCPSA-N 355.460 1.183 30 40 FDEB COc1ccc([C@H]2C3=C(CCCC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)cc1OC 951784 UWTIQPOLWMNQEF-AWEZNQCLSA-N 369.377 1.645 30 40 FDEB COc1cc(Cl)ccc1N1/C(=N/C(C)=O)S[C@H]2CS(=O)(=O)C[C@H]21 5370348 JMUYFTGQHDARLM-RXASSTCNSA-N 374.871 1.970 30 40 FDEB CCCCN1C(=O)C(=O)N(CC(=O)Nc2ccc(C#N)c(Cl)c2)C1=O 5568750 UUGIPTVSBHHRFU-UHFFFAOYSA-N 362.773 1.741 30 40 FDEB CCN(CCC#N)C(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2 84774711 KDZDIZPFUTVTPS-UHFFFAOYSA-N 352.412 1.384 30 40 FDEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(O)c([N+](=O)[O-])c1)[C@@H]1C[C@@H]31 409033318 KZWOJTDTMFOYFB-ARBWTMIQSA-N 353.334 1.687 30 40 FDEB O=C1c2ccccc2C(=O)N1OS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1 226862831 KUYHSLALJIOYBX-UHFFFAOYSA-N 366.282 1.650 30 40 FDEB C[C@@H]1CCC[C@H](N2CNC(=NS(=O)(=O)c3ccccc3)NC2)[C@@H]1C 19959220 BDSNBSMJDVWFJQ-FMKPAKJESA-N 350.488 1.966 30 40 FDEB N#Cc1ccc(N2C[C@H]3CCN(S(=O)(=O)CCC(F)(F)F)[C@H]3C2)nc1 1889138821 PETGRFQVDBRMNW-OLZOCXBDSA-N 374.388 1.746 30 40 FDEB COc1cccc(CN2/C(=N/C(C)=O)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 5322146 SASMRONLXWRSBV-PSVJWRSCSA-N 354.453 1.312 30 40 FDEB C=CCc1cc(C(=O)N2CCC3(CC2)NC(=O)NC3=O)cc(OC)c1OC 22281682 BADLESDTAUDINC-UHFFFAOYSA-N 373.409 1.247 30 40 FDEB N#Cc1ccccc1OCC(=O)OCC(=O)Nc1sccc1C(N)=O 3491303 GDAQRVNGRSVFDF-UHFFFAOYSA-N 359.363 1.279 30 40 FDEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F)C1CC1 5269306 JVQJDLXUTOWJFS-TWWIOWFMSA-N 354.428 1.837 30 40 FDEB CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 5484551 HDQPZALVHJSNFY-HJPHCXOUSA-N 352.481 1.940 30 40 FDEB N#Cc1ccc(NC(=O)COCC(=O)NCc2ccc3c(c2)OCO3)cc1 4690107 MTFXEEONKGILLE-UHFFFAOYSA-N 367.361 1.558 30 40 FDEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl 101299314 QVYGNFAJEGVHKV-NZQCTYEBSA-N 374.871 1.588 30 40 FDEB CCOC1(OCC)N=C(N)[C@]2(C#N)[C@@H](c3ccc(NC(C)=O)cc3)[C@@]12C#N 102980773 JPTLDLHITTZRAB-BPQIPLTHSA-N 367.409 1.860 30 40 FDEB Cc1ccc([C@@H](O)/C(=N\N)c2nc3ccc([N+](=O)[O-])cc3nc2O)cc1 104296340 BHJGXHBRCHDZJQ-QAIWHXNASA-N 353.338 1.948 30 40 FDEB C[C@@H](Oc1cccc(C#N)c1)C(=O)N1CCC[C@H]1C(=O)NCC(F)(F)F 65498213 LAEOXCXBKDAIFC-RISCZKNCSA-N 369.343 1.995 30 40 FDEB NNC(=S)N/N=C1\C(=O)N(Cc2ccccc2Cl)c2ccccc21 408728390 KZQHQJUSSUOOBB-ZHZULCJRSA-N 359.842 1.929 30 40 FDEB CN1C(=O)CO[C@H](c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)[C@H]1CO 72321445 LTHAYHOACZXIPV-IEBWSBKVSA-N 365.389 1.701 30 40 FDEB biogenic,in-vitro CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1 5267849 NRAQPVLRBZSCKI-XJFZTKQQSA-N 367.496 1.764 30 40 FDEB C=CCN1C(=O)C(=O)N(CC(=O)NCc2ccc(Cl)cc2Cl)C1=O 5806602 YJTRFELJJPMMCT-UHFFFAOYSA-N 370.192 1.586 30 40 FDEB C=CCN1C[C@@H](C(=O)N2CCC[C@H](c3n[nH]c4ncccc34)C2)CC1=O 12219373 SOHVSNIGNDUXIP-KBPBESRZSA-N 353.426 1.698 30 40 FDEB CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(F)cc1 870881 NKUVGYNOAWJXTR-QGZVFWFLSA-N 362.401 1.832 30 40 FDEB COC(=O)C1=C(N)Oc2ccccc2[C@@]12C(=O)NC1=C2C(=O)CC(C)(C)C1 4517207 TWSQGNVCKQYLCM-FQEVSTJZSA-N 368.389 1.433 30 40 FDEB C#CCNC(=O)c1ccccc1NCC(=O)NC(=O)NCc1ccccc1 58198430 OZJGJRAFLJALCH-UHFFFAOYSA-N 364.405 1.488 30 40 FDEB O=C(N[C@H](Cc1ccccc1)C(=O)/N=C1/NCCS1)c1cccnc1 67139820 YMDXGYINQCRBGG-OAHLLOKOSA-N 354.435 1.642 30 40 FDEB C=CCN1/C(=N\C(=O)Cc2ccc(C)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21 32501489 LBCIRFZZIAABSV-UICBKRPASA-N 364.492 1.821 30 40 FDEB CC[C@@H](C#N)NC(=O)c1cc(C2CC2)nc2c1c(=O)[nH]c(=O)n2CC(C)C 60342055 DEUFFYXNEAOYGD-LBPRGKRZSA-N 369.425 1.650 30 40 FDEB Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccncc1 102742421 KBNXZOYBAPNGSW-IBOXJLQUSA-N 369.425 1.405 30 40 FDEB C#CCn1/c(=N\C(=O)c2cnccn2)sc2cc(S(C)(=O)=O)ccc21 100875967 MPXDCQMLDDEISK-KNTRCKAVSA-N 372.431 1.271 30 40 FDEB Cn1c(N2CCC[C@H]2c2ccc3c(c2)OCCO3)c(C#N)c(=O)n(C)c1=O 12808040 XRSWYYBVTYMELL-AWEZNQCLSA-N 368.393 1.068 30 40 FDEB C#CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl 13739064 VURRTWGULUEUGK-UHFFFAOYSA-N 358.785 1.147 30 40 FDEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1)C1CC1 5269122 VCUDEALMQYNRQN-RGHHBTPQSA-N 354.428 1.837 30 40 FDEB C=CCN1C(=O)C(=O)N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)C1=O 7470749 ISWRKFDWIIXPLX-HNNXBMFYSA-N 357.410 1.867 30 40 FDEB C[C@H](N/N=C(\S)N1CCN(c2ccccn2)CC1)c1cccc[n+]1[O-] 6437438 IUXZGDMEPCDYEL-AWEZNQCLSA-N 358.471 1.389 30 40 FDEB Cn1c(NCC2(c3ccc(F)cc3)CCOCC2)c(C#N)c(=O)n(C)c1=O 54981847 BWXQXCNQGOKBPN-UHFFFAOYSA-N 372.400 1.255 30 40 FDEB O=C(O)COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 100302725 HMOZAQDHNBHCEI-ZBLISIPVSA-N 366.373 1.537 30 40 FDEB C#CCOc1ccccc1CN(C)C(=O)NCc1nnnn1CCCC 72287587 QAQOKOULUMGZGG-UHFFFAOYSA-N 356.430 1.827 30 40 FDEB CC(=O)OC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3cc(Cl)ccc3C#N)C(=O)[C@@H]12 409301233 AJHLEOXFHIXOIC-BASYENTBSA-N 372.764 1.588 30 40 FDEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)[C@H](O)CO 6067523 AWWCEQOCFFQUKS-LCGKLAOVSA-N 364.482 1.573 30 40 FDEB biogenic C=C(C)CN(CC)C(=O)Cn1cnc2oc(C)c(C(=O)OCC)c2c1=O 7553391 NPLXQCWFGODBOL-UHFFFAOYSA-N 361.398 1.899 30 40 FDEB N#Cc1nccnc1N1CCC(CNC(=O)c2ccc3c(c2)OCO3)CC1 206602070 PDGHXDBRAOBJPT-UHFFFAOYSA-N 365.393 1.723 30 40 FDEB C=CCNC(=O)CN1CCC(NC(=O)c2cc(OC)cc(OC)c2)CC1 4908808 UXEUGZCCTBGQDD-UHFFFAOYSA-N 361.442 1.200 30 40 FDEB COC[C@@](C)(C#N)NC(=O)Cc1csc(NC(=O)c2ccoc2C)n1 84044101 CFVLFYKUMWOESS-MRXNPFEDSA-N 362.411 1.884 30 40 FDEB C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)[C@H](O)CO 118916964 AWWCEQOCFFQUKS-VOVZHTNUSA-N 364.482 1.573 30 40 FDEB C[C@H](NC(=O)CNc1ccc(C#N)cc1)[C@H](C)C(=O)Nc1ncccc1O 590368285 WNRLNXFNIRHNRU-STQMWFEESA-N 367.409 1.850 30 40 FDEB O=C1Nc2ccc(Br)cc2/C1=N/Nc1nc2c(=O)[nH]cnc2[nH]1 6382935 SWCLNEGCFSRQOY-UHFFFAOYSA-N 374.158 1.177 30 40 FDEB N#Cc1ccc(/C=C2\SC(=S)N(N3C(=O)[C@H]4C[C@@H]4C3=O)C2=O)cc1 100436218 RZUWDHRMPDLLRF-FGZWYADISA-N 355.400 1.679 30 40 FDEB Cc1csc(/C(=N\OC(=O)[C@]23C[C@@H]4CC[C@]2(C)[C@]4(C)CO3)C(N)=O)n1 100920618 JSUPKIFIQJFJPW-PTGUFGLSSA-N 363.439 1.779 30 40 FDEB N#Cc1ccc(S(=O)(=O)Oc2ccccc2C(=O)N2CCOCC2)cc1 10761807 KPLPRDSKPHVFGA-UHFFFAOYSA-N 372.402 1.798 30 40 FDEB CC(C)[C@](C)(C#N)NC(=O)CSc1n[nH]c(=O)n1CCc1ccccc1 14188704 BKVMTFVYSWDJBW-SFHVURJKSA-N 373.482 1.961 30 40 FDEB COc1ccc(CN(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)C2CC2)cc1 7385438 DLMLFNUDJLHLBA-UHFFFAOYSA-N 366.421 1.932 30 40 FDEB N#Cc1nccnc1O[C@H]1CCCN(C(=O)Cn2cnc3ccccc32)C1 225479141 YDCBWWWSUGNZNX-AWEZNQCLSA-N 362.393 1.768 30 40 FDEB N#CC1(C#N)OC(C#N)(C#N)[C@@H]2SC(I)=C[C@@H]21 984420 PTYRJSQNSZTBCW-POYBYMJQSA-N 354.132 1.597 30 40 FDEB CC1(C)[C@H]2CC[C@@]1(C)/C(=N/N=C1\NC(=O)[C@H](CC(=O)NC(N)=O)S1)C2 100901693 OVPZZMJWZKQGIX-JIQAODPGSA-N 365.459 1.361 30 40 FDEB COC(=O)CN(CC(=O)N(C)CCC#N)Cc1cc(OC)cc(OC)c1 58201224 SKNKGKRXFCGMSU-UHFFFAOYSA-N 363.414 1.051 30 40 FDEB C#CCNS(=O)(=O)c1ccc(C(=O)N2CCOc3ccccc32)cc1 36763904 KDBHBILJXGSHBV-UHFFFAOYSA-N 356.403 1.637 30 40 FDEB N#Cc1cccc(OCC(=O)NC[C@@]2(N3CCOCC3)CCSC2)c1 48369031 NURSTRLCIPPUCX-SFHVURJKSA-N 361.467 1.261 30 40 FDEB C=CCN1C(=O)NC(=O)/C(=C/c2ccc(O)c(Br)c2)C1=O 4689495 YIPHRPGXJZCWBJ-TWGQIWQCSA-N 351.156 1.803 30 40 FDEB CN(C)c1ccc(O[C@H]2CCN(S(=O)(=O)c3ccc(C#N)cc3)C2)nn1 225450891 CBLDWQRFWLNCLT-AWEZNQCLSA-N 373.438 1.256 30 40 FDEB CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(F)c1 870882 GFGIUVMFJIVQQV-KRWDZBQOSA-N 362.401 1.832 30 40 FDEB CCOC(=O)C[N+]1(C[C@H](O)CO[C@@H]2C[C@H](C)CC(C)(C)C2)CCOCC1 5524524 VGYXNZBNQHHMPC-OKZBNKHCSA-N 372.526 1.989 30 40 FDEB C=CCN(C(=O)Nc1cc(C(=O)OC)ccc1C)[C@H]1CCS(=O)(=O)C1 75107527 JBSMYSQDCOVZOI-AWEZNQCLSA-N 366.439 1.989 30 40 FDEB N#CCC1CCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(N)=O)CC1 611678373 MVLCOARGNMXHBH-QGZVFWFLSA-N 353.426 1.900 30 40 FDEB O=C1CN(c2ccc(Cl)cc2)C(=O)CN1/N=C/c1ccc(O)c(O)c1 1611048 CQKXMHDWQABNFM-UFWORHAWSA-N 359.769 1.961 30 40 FDEB CCc1nnc(NC(=O)CSc2nc(N)nc(SC)c2C#N)s1 3169818 VOZQNHXBROFVMB-UHFFFAOYSA-N 367.485 1.797 30 40 FDEB COc1ccc(C(=O)NCCc2nnc3ccc(SCC#N)nn23)cc1 4358525 NYRUWKORDXBREQ-UHFFFAOYSA-N 368.422 1.721 30 40 FDEB COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 5271690 GFNBEBOPNBBWHI-LQTLPLJTSA-N 374.871 1.588 30 40 FDEB O=C1O[C@H]([C@H](O)CO)C(=N\Nc2ccccc2)/C1=N/Nc1ccccc1 100923590 ICUCZGSBSNDYDE-FZSXIYLSSA-N 354.366 1.201 30 40 FDEB C=CCn1c(S[C@@H](C)C(=O)N2CCNC2=O)nc2sccc2c1=O 9503528 XPGBBSSIKVCTBR-VIFPVBQESA-N 364.452 1.676 30 40 FDEB C#CCOc1ccc(OC)cc1/C=N/N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 107916289 KNFWYKDPHJFCKV-HDEMRVJASA-N 350.374 1.848 30 40 FDEB O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2)C1CC1 101309704 JEMRGHJNCSVPJX-UHLRKPQVSA-N 354.497 1.682 30 40 FDEB COc1ccc(C(=O)OCc2ccc(C#N)cc2F)cc1S(N)(=O)=O 11295355 KNRWSLWXTGLYRC-UHFFFAOYSA-N 364.354 1.710 30 40 FDEB N#Cc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H]3C=C[C@@](C4OCCO4)(O3)[C@@H]2C1=O 409296086 HASRARVXRQGYGQ-ZUMXRPEOSA-N 372.764 1.398 30 40 FDEB CCCCCN1CNC(=NS(=O)(=O)c2ccc(OC)c(OC)c2)NC1 40386975 DWWKQAVEROLEDA-UHFFFAOYSA-N 370.475 1.349 30 40 FDEB COc1ccc(S(=O)(=O)N/N=C\C(=O)OCOC(=O)C(C)(C)C)cc1 5662616 IBRYWQWHXDSNFU-SXGWCWSVSA-N 372.399 1.049 30 40 FDEB C=CCN1C(=O)NC(=O)/C(=C(/CC)NCc2cc(OC)cc(OC)c2)C1=O 20357415 FJYDIHGTMMOLMQ-FOCLMDBBSA-N 373.409 1.722 30 40 FDEB CC(C)c1nc(N2CCN(C(=O)C(N)=O)CC2)c(C#N)c2c1CCCC2 20625333 AEMSBJWNDOSEOJ-UHFFFAOYSA-N 355.442 1.089 30 40 FDEB Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccco2)c(C)n1 20713637 QWQPQLRQBABZML-MRXNPFEDSA-N 370.409 1.826 30 40 FDEB O=C(NC1CC1)c1ccc(/N=C2/N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1 3911181 SCTQZTSMVWCOAN-QWHCGFSZSA-N 351.453 1.068 30 40 FDEB C=CCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(C)cc1)C1=C(COC1=O)N2 4496008 RTQOLKJCJGBZIV-ZDUSSCGKSA-N 351.362 1.399 30 40 FDEB Cc1nc(SCC(=O)N[C@]2(C)CCS(=O)(=O)C2)c(C#N)c(C)c1C 7058588 KLUCGCFHCMEFSG-MRXNPFEDSA-N 367.496 1.664 30 40 FDEB COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCC(=O)O 409404344 KOGPKLJKFFXIBA-KUDNYVPYSA-N 370.361 1.300 30 40 FDEB COc1ccc2[nH]c(=O)c(/C=N/C3C4(C)CN5CN(C4)CC3(C)C5)cc2c1 95472816 AUSSIHZNYVVMCG-GZIVZEMBSA-N 366.465 1.939 30 40 FDEB C=CCN/C=C1/C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O 2257477 JUULPOAPCJDARE-FLIBITNWSA-N 350.172 1.691 30 40 FDEB O=C1Nc2ccccc2/C1=N/NC(=S)N/N=C1/Nc2ccccc2C1=O 6345068 ROQNGXRSDYJNDP-UHFFFAOYSA-N 364.390 1.429 30 40 FDEB CNC(=O)N(O)[C@H]1N(/N=C2\CCCc3nonc32)C(=S)SC1(C)C 22001041 VONWHVHURXBEON-MIJYTDESSA-N 370.460 1.579 30 40 FDEB COc1cccc(N2/C(=N\C(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 101313511 XIUIXJYRWHLOGJ-LTUGMUNRSA-N 365.436 1.210 30 40 FDEB CCCCn1c(N/N=C/c2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C 12559299 KAFRLUYZGWBRKD-RGVLZGJSSA-N 372.404 1.819 30 40 FDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C[C@@H](O)c2ccccc2)CC1 25764088 OWQAWVNVNFILPV-GOSISDBHSA-N 371.462 1.598 30 40 FDEB COc1ccc(CC(=O)O/N=C(/N)Cn2nc(C)c([N+](=O)[O-])c2C)cc1 36612058 FRSNBPJBXKCPHI-UHFFFAOYSA-N 361.358 1.475 30 40 FDEB N#Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1n[nH]c(=O)n1C1CC1 9715668 UCVPMZNRVGNZEU-UHFFFAOYSA-N 360.355 1.417 30 40 FDEB C#CCCN1CCC(NS(=O)(=O)c2cccc([N+](=O)[O-])c2C)CC1 84041531 FZXOKXMLBHKCPD-UHFFFAOYSA-N 351.428 1.669 30 40 FDEB Cc1cccc(OCC(=O)N2CCN(CC(=O)N(C)CCC#N)CC2)c1C 30155807 HNFCJLIRDZJUKM-UHFFFAOYSA-N 372.469 1.199 30 40 FDEB C=CCNC(=O)CN1CCN(Cc2nc3cc(Cl)ccc3n2C)CC1 43273030 NOAVWBQFNOECIW-UHFFFAOYSA-N 361.877 1.647 30 40 FDEB C=CCNS(=O)(=O)c1ccccc1N1CCC(Cn2cncn2)CC1 641501593 BUSOTGNRUGDTHZ-UHFFFAOYSA-N 361.471 1.659 30 40 FDEB N#Cc1cccc(NC(=O)N[C@@H]2[C@H]3CO[C@H](O3)[C@H](N3CCCCC3)[C@H]2O)c1 12529631 PPBYETUBSSXTGW-HSFUPAIVSA-N 372.425 1.019 30 40 FDEB biogenic,in-vitro CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)N(C)Cc1nc2ccccc2c(=O)[nH]1 37189578 MYXOWKHSYYKVDQ-BFUOFWGJSA-N 355.442 1.798 30 40 FDEB CC1(C)NC(=O)N(CCCN2CCN(c3cccc(F)c3C#N)CC2)C1=O 52640874 ZJBXKLOWWVTDQT-UHFFFAOYSA-N 373.432 1.540 30 40 FDEB C=CCNC(=O)NC(=O)COC(=O)[C@@H](C)NC(=O)c1ccccc1Cl 32910786 MKSJVFIBGMIYMC-SNVBAGLBSA-N 367.789 1.013 30 40 FDEB Cc1nn(CCO)c(C)c1C(=O)OCC(=O)Nc1ccc(CC#N)cc1 32928548 PHFLDUGMKAEUIA-UHFFFAOYSA-N 356.382 1.354 30 40 FDEB C[C@@H](CC#N)N(C)c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-] 72307689 YACCUFXZHYIOSX-LBPRGKRZSA-N 368.415 1.354 30 40 FDEB C=C1C(=O)O[C@@H]2[C@H](OC(=O)C=C(C)C)C(C)=C3C(=O)C=C(C)[C@@H]3[C@H](O)[C@@H]12 253388407 SNZHVLUQMJWWPN-YYTXDEJISA-N 358.390 1.798 30 40 FDEB biogenic,in-vitro CC1(C)Cc2c(C#N)c(SCC(=O)O)nc(N3CCOCC3)c2CO1 985699 IPRAWNCHIWHMJG-UHFFFAOYSA-N 363.439 1.818 30 40 FDEB N#CC1(C#N)OC(C#N)(C#N)[C@@H]2SC=C(I)[C@H]21 984415 GMMABAYTETYHTR-HTQZYQBOSA-N 354.132 1.597 30 40 FDEB C#CCN1C(=O)S/C(=C\c2ccc(OCC(N)=O)c(OCC)c2)C1=O 13880813 IXHINDGCYKFUAS-ZROIWOOFSA-N 360.391 1.619 30 40 FDEB O=C1[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 5568966 UOOBEXJRWJXLJQ-FQPOAREZSA-N 366.351 1.246 30 40 FDEB C/C(=N\NC(N)=S)c1ccc2c(c1)/C(=N/NC(N)=S)c1ccccc1-2 16921852 IXXSXOBUVNUOTO-TVGRKTJDSA-N 368.491 1.810 30 40 FDEB C[C@H]1CCC[C@@H](N2CNC(=NS(=O)(=O)c3ccccc3)NC2)[C@@H]1C 19959216 BDSNBSMJDVWFJQ-SQWLQELKSA-N 350.488 1.966 30 40 FDEB O=C(O)C[C@H]1C[C@H](O)CC/C1=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 5495679 ZJMDADJFELHGPA-INQJKNJSSA-N 352.303 1.907 30 40 FDEB C=CCOC[C@@H]1CN(C)C(=O)[C@H]2CCN(C(=O)c3csnn3)CC[C@@H]12 1565548206 ZQWMZOJXSUGVQX-IHRRRGAJSA-N 364.471 1.297 30 40 FDEB CN(C)CCC/N=C(\O)C(F)(F)C(F)(F)C(=O)NCCCN(C)C 55071882 FJHBWRBOTSLDJN-UHFFFAOYSA-N 358.380 1.233 30 40 FDEB Cc1cc(NC(=O)CCn2nnc3ccccc3c2=O)n(CCC#N)n1 58225271 UTYYIKGEWMPXPO-UHFFFAOYSA-N 351.370 1.239 30 40 FDEB CCn1nnc2cc(C(=O)N3CCN(c4ccc(C#N)cn4)CC3)ccc21 58231152 XVMXROKQAYPHBZ-UHFFFAOYSA-N 361.409 1.680 30 40 FDEB N#CCCn1ncc(C(=O)N2CCS(=O)(=O)CCO2)c1-c1ccccc1 1537991770 HGZRYSPFJRXZIY-UHFFFAOYSA-N 374.422 1.266 30 40 FDEB N=C(N/N=C/c1cccc([N+](=O)[O-])c1)N/N=C/c1cccc([N+](=O)[O-])c1 16399737 BWATXXDGMLGWBU-BEQMOXJMSA-N 355.314 1.985 30 40 FDEB CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 5266784 NDSKNMBPIYREKY-GLKFGQSQSA-N 368.436 1.427 30 40 FDEB CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1 11999308 JGKVDASCSFOTKU-AYGAQVIVSA-N 370.471 1.875 30 40 FDEB COC(=O)c1cc(C#N)c(=O)n(CC(=O)NCCOc2cccc(C)c2)c1 22868478 UJXSVRHXQUHUDM-UHFFFAOYSA-N 369.377 1.010 30 40 FDEB C=CCOC(=O)[C@@H]1[C@@H](c2ccc(O)c(OC)c2)c2c(O)n[nH]c2C[C@@]1(C)O 101329462 GJBZMWJRRQBNBZ-URLQWDBASA-N 374.393 1.614 30 40 FDEB C#CCOc1c(CC=C)cc(C=C2C(=O)NC(=S)NC2=O)cc1OC 409074588 TZEGTHJQCRAQPE-UHFFFAOYSA-N 356.403 1.350 30 40 FDEB C=CCn1c(CNC(=O)c2cccc(OC)c2)nnc1SCC(=O)O 72328107 RINNRTQCVZUZHU-UHFFFAOYSA-N 362.411 1.579 30 40 FDEB C=CCN1C(=O)C(=O)N(CC(=O)Nc2cc(Cl)ccc2OC)C1=O 41293418 YLZUHPRCSQIBOY-UHFFFAOYSA-N 351.746 1.264 30 40 FDEB COc1cncc(O[C@H]2CCCN(S(=O)(=O)c3ccc(C#N)cc3)C2)n1 225501853 LUZLFTJPBGOHPO-AWEZNQCLSA-N 374.422 1.589 30 40 FDEB N#Cc1cccc(N2CCOC[C@]3(CCCN(C(=O)C4(F)CC4)C3)C2)n1 1565545356 GBPSYGKHOJFHSI-GOSISDBHSA-N 358.417 1.901 30 40 FDEB N#C[C@@H]1COCCN1C(=O)C1CCN(C(=O)CCOc2ccccc2)CC1 75092673 RPZLASBMBRDBKF-QGZVFWFLSA-N 371.437 1.445 30 40 FDEB C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cccnc1 4193786 QLGCXSGXDJAEPT-CQSZACIVSA-N 368.393 1.040 30 40 FDEB C=CCOC(=O)[C@H]1[C@@H](c2ccc(O)c(OC)c2)c2c(O)n[nH]c2C[C@@]1(C)O 4908827 GJBZMWJRRQBNBZ-ZSZQSSIHSA-N 374.393 1.614 30 40 FDEB CCn1c(N/N=C(C)\C=C\c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 12437081 HNJBUDYNULXLTE-CMBOEDIMSA-N 366.425 1.955 30 40 FDEB CC(=O)O[C@@H]1C=CC[C@@H]2C(=O)C3=C(C(=O)c4ccccc4C3=O)C(=O)[C@@H]21 104153719 ZWBPPZICKXFYCI-MJBXVCDLSA-N 350.326 1.638 30 40 FDEB CC(C)(C)C1=CCN(CC(O)=N/C(O)=N/[C@H]2CCS(=O)(=O)C2)CC1 328889596 QSPBWETZGGUDSC-ZDUSSCGKSA-N 357.476 1.722 30 40 FDEB C=CCN1CCO[C@H]2CN(C(=O)c3c(C)nc4ccccn34)CC[C@@H]2C1 1565551346 CNQYIOZJBGFKOV-SJORKVTESA-N 354.454 1.992 30 40 FDEB N#Cc1c2n(c(=O)n(CC(=O)N3CCc4ccccc43)c1=O)CCCCC2 12599292 YYJWTHANAMBESJ-UHFFFAOYSA-N 364.405 1.197 30 40 FDEB N#Cc1cccc(N[C@H]2CO[C@@]3(CCCN(C(=O)c4ccno4)C3)C2)n1 96223064 BGENKMMVJJWTRE-KDOFPFPSSA-N 353.382 1.817 30 40 FDEB Cn1ccc(CN2CCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)n1 585293705 KPABJONZAUNDPQ-SFHVURJKSA-N 360.425 2.557 30 40 FDEB C=CCOC(=O)[C@@H]1[C@@H](c2cccc(OC)c2)c2c(O)n[nH]c2C[C@]1(C)O 13494532 FXSIRFOWSICKNB-QOKNQOGYSA-N 358.394 1.908 30 40 FDEB COc1ccc(C2=C(C(C)=O)[C@H](C)Nc3c2c(=O)n(C)c(=O)n3C)cc1 96319453 RYYFMANMZGFAAP-JTQLQIEISA-N 355.394 1.298 30 40 FDEB C=CCN1C[C@@H](C(=O)N2CCC[C@@H](c3n[nH]c4ncccc34)C2)CC1=O 12219371 SOHVSNIGNDUXIP-KGLIPLIRSA-N 353.426 1.698 30 40 FDEB O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F)C1CC1 15894423 SJMFVAXABCVSMA-PTTFWAKNSA-N 372.418 1.976 30 40 FDEB N#Cc1ccc(CN2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc1 1889111348 SUWVVNOXZXYPOI-UHFFFAOYSA-N 364.453 1.507 30 40 FDEB N#CC1(C(=O)N2CCCn3ncc(C(=O)N4CCCC4)c3C2)CCCC1 1565545837 QHGPUBDIMHJGIT-UHFFFAOYSA-N 355.442 1.935 30 40 FDEB COc1cccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCN2CCOCC2)c1 4170527 SPBPSVXGORPDIB-QGZVFWFLSA-N 360.410 1.312 30 40 FDEB CS(=O)(=O)Nc1ccc(NS(C)(=O)=O)c(C2=C(O)CCCC2=O)c1 5236075 NWOOBLTUXSUUCY-UHFFFAOYSA-N 374.440 1.452 30 40 FDEB Cn1c(=O)c(C2=NNC(=O)/C2=N\Nc2ccccc2)c(O)c2ccccc21 100353818 JFMCCDYEJFJKGC-UHFFFAOYSA-N 361.361 1.546 30 40 FDEB C[C@@](C#N)(NC(=O)CSc1n[nH]c(=O)n1Cc1ccccc1)C1CC1 14094688 DYVOQXNQLYQMHL-KRWDZBQOSA-N 357.439 1.520 30 40 FDEB N#Cc1ccc(NC(=O)Cn2c(=O)nc3n2C(=O)N(c2ccccc2)C3)cc1 36358435 XVNQZNUPOSOKRE-UHFFFAOYSA-N 374.360 1.543 30 40 FDEB C=CCCOCC(=O)N1CCOC2(CCN(C(=O)c3ccncc3)CC2)C1 1615610441 CKHCOSBOXWYUAO-UHFFFAOYSA-N 373.453 1.508 30 40 FDEB CC(C)=NN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C)c(C)c1 575424258 UJYJEVHYJWNHHT-CQSZACIVSA-N 358.485 1.877 30 40 FDEB COC(=O)C1=C(C(=O)c2ccco2)[C@@H](c2ccccc2F)n2nnnc2N1 10232474 GLWGQFHZYQFBSM-CQSZACIVSA-N 369.312 1.730 30 40 FDEB C=CCNC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1 6295778 HYSYEQGFWDPKMU-UHFFFAOYSA-N 360.435 1.846 30 40 FDEB N#Cc1cc2c(=O)n3ccccc3nc2n(-c2ccccc2[N+](=O)[O-])c1=O 16741724 ICZGHOXXOQKQOL-UHFFFAOYSA-N 359.301 1.778 30 40 FDEB C#Cc1cccc(NC(=O)CNC(=O)[C@@H]2CC(=O)N(C3CCCC3)C2)c1 48363006 UGDCKVTVPKYCNS-OAHLLOKOSA-N 353.422 1.514 30 40 FDEB C[C@H](OC(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12)C(=O)Nc1cccc(C#N)c1 5876580 ZNAZODRCMKJYMN-FVMIAERFSA-N 373.434 1.882 30 40 FDEB C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)O 72328115 UHSWHQOPHQKMIX-UHFFFAOYSA-N 362.411 1.579 30 40 FDEB C=C(C)C(=O)O[C@H]1CC2=C[C@H](C[C@@]3(C)O[C@H]3[C@H]3OC(=O)C(=C)[C@H]13)OC2=O 5492517 WIQOUTANBFOBPB-BLXOOQHHSA-N 360.362 1.375 30 40 FDEB Cc1noc(C)c1CCC(=O)N1CCC[C@H](Oc2nccnc2C#N)C1 225480143 WLDNXUGKVTWACQ-AWEZNQCLSA-N 355.398 1.956 30 40 FDEB Cc1nn(-c2ccccc2)c(CNC(=O)C(=O)NCc2ccccc2)c1C#N 40158675 QPCJZONNZCVWJQ-UHFFFAOYSA-N 373.416 1.985 30 40 FDEB C#CCN(CC(=O)N1CCN(C(=O)C2CC2)CC1)[C@@H]1CCc2ccccc21 52846569 DMLXXZIMPJIZCT-HXUWFJFHSA-N 365.477 1.690 30 40 FDEB C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1ccc(C#N)cc1 4192773 UWAPMDVHUGEKNK-CQSZACIVSA-N 364.361 1.495 30 40 FDEB O=C1O[C@@H]([C@H](O)CO)C(=N\Nc2ccccc2)/C1=N/Nc1ccccc1 100923588 ICUCZGSBSNDYDE-XPKWJDDBSA-N 354.366 1.201 30 40 FDEB CC(C)(C)OC(=O)NCCNC(=O)[C@@H]1CCCN(c2ncccc2C#N)C1 57858016 VCBCTJGGCMJNRK-OAHLLOKOSA-N 373.457 1.811 30 40 FDEB Cn1c2c(c(=O)[nH]c1=O)[C@@H](c1cccc(O)c1)C1=C(N2)c2ccccc2C1=O 3646478 HPFBNUWCPOTFKN-AWEZNQCLSA-N 373.368 1.944 30 40 FDEB CCn1cnc2c(N3C[C@@H]4CN(c5cccnc5C#N)C[C@@H]4C3)ncnc21 2087044167 LXHLZQIRPXOQMV-OKILXGFUSA-N 360.425 1.685 30 40 FDEB N#Cc1ccc(N2C[C@]3(CCN(C(=O)[C@H]4[C@H]5COC[C@H]54)C3)CC2=O)cc1 1565542931 JMANZEPRUVVEOK-YNVMFWSZSA-N 351.406 1.406 30 40 FDEB CC1=NC(=N)S/C1=N\Nc1cccc(S(=O)(=O)N2CCOCC2)c1 100846293 UENNGTYFZARHTJ-QAVXEVKCSA-N 367.456 1.575 30 40 FDEB Cc1cccc(N2/C(=N\C(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@H]32)c1C 101310705 KQLXZHSPHKYWGZ-KRGDBVFUSA-N 363.464 1.819 30 40 FDEB N#CCC[C@H](C#N)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 18993402 NYAQDTRLJALIOJ-CQSZACIVSA-N 350.419 1.576 30 40 FDEB COc1cc(/C=N/Nc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC 5754251 BMAXDEGKBWHOMQ-VCHYOVAHSA-N 365.411 1.806 30 40 FDEB CCN(CCNC(=O)CSc1ncc(C#N)c(N)n1)c1cccc(C)c1 7695658 AGPIUBKCKFGJAE-UHFFFAOYSA-N 370.482 1.974 30 40 FDEB CCCCCCCCn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C 8434861 POWPYOFCDLOXMC-UHFFFAOYSA-N 363.462 1.620 30 40 FDEB COc1cc(/C=N/c2c[nH]c(=O)[nH]c2=O)ccc1OC(=O)c1ccco1 18043878 BJVKNZWNQVJSPV-QGMBQPNBSA-N 355.306 1.635 30 40 FDEB CCOC1(OCC)N(C)c2ccccc2[C@]12C(C#N)(C#N)[C@]2(C#N)C(N)=O 105107172 DQHQOBXMOPGEKR-ZWKOTPCHSA-N 365.393 1.143 30 40 FDEB CCN1/C(=N\C(=O)Cc2ccc(OC)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101314865 JBPQTUDIOSAGEF-FZJVYVCZSA-N 368.480 1.355 30 40 FDEB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N[C@@](C)(C#N)C(C)C)C2=O)cc1 8942881 ORGISRNHCYBBIE-RBUKOAKNSA-N 372.425 1.517 30 40 FDEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1O 409406556 KKZCOOUNTCMUNN-TXFQPVFDSA-N 357.322 1.450 30 40 FDEB COc1cc([C@H](CC(=O)NCC#N)c2oc(C)cc(=O)c2O)ccc1O 524731605 DKIUTNUTSBNBBT-LBPRGKRZSA-N 358.350 1.530 30 40 FDEB biogenic CC(C)c1nncn1CC/N=C(/O)[C@@H]1CCC(=O)N(C)[C@@H]1c1cnn(C)c1 329838947 NPWJBQCIZOFEKW-GDBMZVCRSA-N 373.461 1.701 30 40 FDEB CC(=O)/N=c1\c(C#N)cc2c(=O)n3cccc(C)c3nc2n1Cc1ccco1 85994176 LODJCCBZOUUGER-RELWKKBWSA-N 373.372 1.918 30 40 FDEB CCOC(=O)COc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1 4545145 NTPJXKLMZJECOW-BMHNXFDCSA-N 368.389 1.770 30 40 FDEB CC(C)N(C(=O)CN1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O)C(C)C 9954914 BXCDVQNNQHGBJC-IBGZPJMESA-N 356.426 1.971 30 40 FDEB CN1N=C(C(=O)/C=C2\NCCc3cc4c(cc32)OCCCO4)CCC1=O 102714670 OKMWXOBMOXMKRU-PTNGSMBKSA-N 355.394 1.512 30 40 FDEB N#Cc1ccc(NC(=O)Cn2cc(I)cn2)cc1 1432142 JVYJLCPPLAYQMS-UHFFFAOYSA-N 352.135 1.998 30 40 FDEB C=CCn1c(SCC(=O)NC[C@H]2CCCO2)nnc1-c1ccncc1 3379060 KIZAANVCYPIVHR-CQSZACIVSA-N 359.455 1.913 30 40 FDEB N#Cc1cn(C2CC2)c(=O)n(C[C@@H](O)c2ccccc2C(F)(F)F)c1=O 58171996 JQCKPDCFNOVBEQ-CQSZACIVSA-N 365.311 1.969 30 40 FDEB Cc1ccc(S(=O)(=O)O[C@@H]2[C@H]3OC(C)(C)O[C@H]3[C@H]3CO[C@@H]2O3)cc1 22049142 ZRGAFSDLQODLRO-GZBLMMOJSA-N 356.396 1.344 30 40 FDEB N#Cc1ccc(S(=O)(=O)Nc2ccc(CN3C(=O)CNC3=O)cc2)cc1 28254094 SYNPIBSMZZPLHY-UHFFFAOYSA-N 370.390 1.411 30 40 FDEB Cc1nc([C@@H]2CN(/C(O)=N/[C@H]3CCN(c4ccccn4)C3)CCO2)no1 329351064 TZXPDNXZKLJMES-KBPBESRZSA-N 358.402 1.339 30 40 FDEB Cc1ncnc(N2CCN(c3nc4c(cc3C#N)COCC4)CC2)c1C 1776008707 NBGNRDOZBVHIES-UHFFFAOYSA-N 350.426 1.759 30 40 FDEB O=C(NCC#CCOc1ccc2c(c1)OCO2)[C@@H]1COc2ccccc2O1 90730853 WXMAQWOXAXQYCS-IBGZPJMESA-N 367.357 1.754 30 40 FDEB C#CCN(CC(=O)NC(=O)NCC(F)(F)F)[C@@H]1CCc2ccccc21 52845872 YZTKCLAZIBADEW-CQSZACIVSA-N 353.344 1.997 30 40 FDEB C=CCN1C(=O)/C(=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)C(=O)NC1=S 13546424 DBZPCRFESPSQGG-WEVVVXLNSA-N 363.351 1.122 30 40 FDEB N#Cc1nccnc1O[C@H]1CCCN(C(=O)c2cnn3c2OCCC3)C1 225487969 XTENBCAOGNKUBI-LBPRGKRZSA-N 354.370 1.011 30 40 FDEB C=CCn1c(=O)[nH]c(O)c(C(=O)/C=C/c2ccc(OC)c(OC)c2)c1=O 18041108 MXERWRLZXUDHAU-FNORWQNLSA-N 358.350 1.342 30 40 FDEB Cn1ccc(C(=O)N2C[C@@H]3OC[C@H](CCOc4ccc(C#N)cn4)[C@@H]3C2)n1 248119795 JPXWRHXLNLGISE-ZOBUZTSGSA-N 367.409 1.243 30 40 FDEB N#Cc1ccc(N2C[C@H](C(=O)N3CCc4c[nH]nc4C3)CC2=O)cc1Cl 590682928 DZSKVUKSYITZJX-CYBMUJFWSA-N 369.812 1.873 30 40 FDEB C=CCNC(=O)CN1CCN(C(=O)c2cn(CC)c3ccccc23)CC1 53310596 PTQIEOXMWLCFKB-UHFFFAOYSA-N 354.454 1.721 30 40 FDEB CC(C)(C)OC(=O)NCCCCCCNC(=O)ON1C(=O)CCC1=O 104878720 KQTQUAPEZDVTKG-UHFFFAOYSA-N 357.407 1.862 30 40 FDEB N#Cc1c(CCCNC(=O)c2ccc3c(c2)NC(=O)CS3)n[nH]c1N 6586962 FBEOEIFIEYOXKK-UHFFFAOYSA-N 356.411 1.270 30 40 FDEB CCCCN/C(O)=N/S(=O)(=O)c1ccc(S(=O)(=O)C(F)F)cc1 40116147 RXMMFLYRTYWDBS-UHFFFAOYSA-N 370.399 1.675 30 40 FDEB Cc1cc(C)c(C#N)c(N2CCC(CNC(=O)c3cnn(C)c3)CC2)n1 266201392 DCJWWCONZJZEPI-UHFFFAOYSA-N 352.442 1.950 30 40 FDEB Cc1cc(N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)ncn1 1889085889 FDAGZFYVACRHSF-UHFFFAOYSA-N 371.529 1.800 30 40 FDEB COC(=O)c1ccc([C@H]2c3c(n(C(C)C)[nH]c3=O)NC(=O)[C@H]2[N+](=O)[O-])cc1 100255121 DBWFIJXTLAZRHC-AAEUAGOBSA-N 374.353 1.273 30 40 FDEB N#Cc1ccccc1S(=O)(=O)N1CCN(c2cccc([N+](=O)[O-])c2)CC1 51233008 RYNSMPLJHIXFKQ-UHFFFAOYSA-N 372.406 1.977 30 40 FDEB CCCCn1c(=O)[nH]c(=O)c2c1nc(COc1ccccc1C#N)n2C 5109579 RHGKXKCDKLSGQO-UHFFFAOYSA-N 353.382 1.674 30 40 FDEB N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 6660154 LLAANVIEEMIHIU-FPYSRQLISA-N 369.855 1.855 30 40 FDEB Cc1nnc(N2CCN(C(=O)Cc3ccccc3F)CC2)c(C#N)c1C 66372499 YJAIOVTYXAHGFO-UHFFFAOYSA-N 353.401 1.996 30 40 FDEB C=CCNC(=O)[C@H](C#N)c1nnc(N2CCOCC2)n1-c1ccccc1 95455121 GENOHHPYYMMBFM-OAHLLOKOSA-N 352.398 1.013 30 40 FDEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C[C@H](O)[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO 6068001 YAHNLJYKDPTSTN-SRVFFJGNSA-N 362.466 1.638 30 40 FDEB biogenic CC1(C)OB(c2cnn(S(=O)(=O)Cc3ccc(F)cc3)c2)OC1(C)C 585672379 JECWPPDHVBPGNM-UHFFFAOYSA-N 366.223 1.700 30 40 FDEB O=C(N[C@@H]1CS(=O)(=O)C[C@@H]1/N=C/c1ccoc1)C(Cl)(Cl)Cl 5906541 WZEBFUVXSLZWBF-VITGAMORSA-N 373.645 1.351 30 40 FDEB N#Cc1ccc(S(=O)(=O)NCc2ccc(N3CCOCC3)nc2)cc1 12816685 GYZFDDIYESTHNB-UHFFFAOYSA-N 358.423 1.268 30 40 FDEB C#CCNC(=O)c1cccc(S(=O)(=O)N2CCc3sccc3C2)c1 32779917 KWTYCCUILAIRMI-UHFFFAOYSA-N 360.460 1.858 30 40 FDEB C[C@H](NC(=O)c1ccoc1)C(=O)N1CCN(c2cccc(F)c2C#N)CC1 52716877 INHSYIFWMDMGLS-ZDUSSCGKSA-N 370.384 1.757 30 40 FDEB COc1ccccc1N1/C(=N\C(=O)CC#N)S[C@@H]2CS(=O)(=O)C[C@H]21 101306983 IRLUFYKFCQQDHY-URAGBOGZSA-N 365.436 1.210 30 40 FDEB NC1=C(c2nncn2-c2ccccc2)C(=O)CN1c1cccc(C(=O)O)c1 10037808 POQKSLXVMSXOMA-UHFFFAOYSA-N 361.361 1.682 30 40 FDEB Cc1nc(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)c(C#N)c(C)c1C 5172482 NOHWOJSNZDCLGP-ZDUSSCGKSA-N 367.496 1.616 30 40 FDEB CS[C@H]1C(C(=O)C(F)(F)F)=C(CC(=O)O)C(=O)N1C[C@@H]1CCCO1 62716404 VIMZLNMUGPOZJN-CPFSXVBKSA-N 367.345 1.599 30 40 FDEB C=CC[C@H](CO)CNC(=O)[C@H](C)NC(=O)c1ccc(Br)cc1 95986122 MJNNKSCDZGGSJV-RYUDHWBXSA-N 369.259 1.868 30 40 FDEB Cc1noc(C)c1S(=O)(=O)N1CCN(c2cccc(F)c2C#N)CC1 30359121 HMXMMTDBPKYKSC-UHFFFAOYSA-N 364.402 1.813 30 40 FDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 5322491 SURXTEWHRCUHEE-RFFWXEJNSA-N 354.409 1.037 30 40 FDEB COc1cccc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1O 6509899 AFPVOSGUEBQFDL-CXUHLZMHSA-N 365.367 1.930 30 40 FDEB Cc1csc(/C(=N\OC(=O)[C@@]23C[C@H]4CC[C@@]2(C)[C@@]4(C)CO3)C(N)=O)n1 226558115 JSUPKIFIQJFJPW-BRLAWCHXSA-N 363.439 1.779 30 40 FDEB COC[C@@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 12983604 FPJKKBPCRRLRQF-CYBMUJFWSA-N 365.455 1.110 30 40 FDEB CC(C)[C@@](C)(C#N)NC(=O)CN1C(=O)N[C@](C)(c2ccc(F)cc2)C1=O 14137163 DBDCCRWMZWSJNS-QZTJIDSGSA-N 360.389 1.647 30 40 FDEB N/C(COc1ccccc1)=N\OC(=O)[C@H]1CCCN1C(=O)c1ccco1 8986288 UZQQCIMQCRBYMU-CQSZACIVSA-N 357.366 1.779 30 40 FDEB C[C@H]1CN(c2oc(/C=C3/SC(=S)N(C)C3=O)nc2C#N)C[C@@H](C)O1 15227206 CNRGORLNIYSURE-RGCVFXBKSA-N 364.452 1.991 30 40 FDEB Cn1cc(CN2CCO[C@]3(CCCN(c4cccc(C#N)n4)C3)C2)cn1 96226428 WVBPOGMEJQQBMO-LJQANCHMSA-N 352.442 1.558 30 40 FDEB N#Cc1nccnc1N1CC[C@@H](COc2ccc3nnc(C4CC4)n3n2)C1 1888890253 SEMOJWHSPVTIJN-GFCCVEGCSA-N 362.397 1.569 30 40 FDEB CN(c1ncccc1C#N)C1CN(c2ccc3nnc(C4CCC4)n3n2)C1 585594055 QMLPASVLGWVIGE-UHFFFAOYSA-N 360.425 1.983 30 40 FDEB C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(Cc2cccc(C#N)c2)C1=O 9644994 FRTQEEGLQTULFF-LJQANCHMSA-N 373.376 1.501 30 40 FDEB N#Cc1ccsc1NC(=O)Cn1nnn(-c2ccccc2Cl)c1=O 10198436 SWQFTOJZEHVRHV-UHFFFAOYSA-N 360.786 1.654 30 40 FDEB CNS(=O)(=O)c1ccc(/C=[N+](\[O-])[C@@H]2N(C)C(=S)SC2(C)C)cc1 2254871 ATVYOJCRWDCIPB-CHROMADKSA-N 373.525 1.592 30 40 FDEB CN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)C1(C#N)CCCCC1 9365653 LTNXUHNZAJEUOU-UHFFFAOYSA-N 361.423 1.516 30 40 FDEB CON=C(C(=O)O)c1csc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)n1 255973870 GGQBZAQDZRIQNC-ZETCQYMHSA-N 372.403 1.430 30 40 FDEB C[C@@H](CN1CCCC1=O)NC(=O)N1CC[C@@H](B2OC(C)(C)C(C)(C)O2)C1 1776007734 VKVKSBRYDRYGOR-UONOGXRCSA-N 365.283 1.875 30 40 FDEB COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cnc1O[C@@H]1CCN(C)C1 203888309 HJCBHXYMLFVCCI-CYBMUJFWSA-N 362.235 1.250 30 40 FDEB N#Cc1cccc(NC(=O)CN2CCN(Cc3cn4ccccc4n3)CC2)c1 54444655 IMZCNSBOXYDYJD-UHFFFAOYSA-N 374.448 1.962 30 40 FDEB C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1/C=C/[C@@H]1C(=O)OC[C@H]1O 21992801 CKZDDLBOPCFVJG-YBNCLBQQSA-N 350.455 1.819 30 40 FDEB N#CC1(NC(=O)CNc2ccccc2C(=O)N2CCC[C@H](O)C2)CCCC1 71983251 MTRBAQKHKNZPFH-HNNXBMFYSA-N 370.453 1.648 30 40 FDEB CC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccccc1 4936610 MXPYUXIAIVKKJL-MRXNPFEDSA-N 372.402 1.823 30 40 FDEB CC(C)N(C(=O)CN1C(=O)N[C@](C)(c2ccc(C#N)cc2)C1=O)C(C)C 9954913 BXCDVQNNQHGBJC-LJQANCHMSA-N 356.426 1.971 30 40 FDEB CC(C)=NN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1 575424545 TXGZFFGBVDODJQ-CYBMUJFWSA-N 355.441 1.132 30 40 FDEB C/C=C/Cn1c(N/N=C(\C)c2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C 100385456 SCJMUXRACYFKBP-XRQQNHSDSA-N 368.397 1.541 30 40 FDEB CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(O)cc1 870908 XJGJZORGWWRMHN-KRWDZBQOSA-N 360.410 1.399 30 40 FDEB Cc1nc2nc(N)nn2c(C)c1CCC(=O)OCc1cccc(C#N)c1 5561825 SYFQJJSNGLPZCU-UHFFFAOYSA-N 350.382 1.871 30 40 FDEB C=CCN1C(=O)/C(=C/c2cn(CC(=O)O)c3ccccc23)C(=O)N=C1S 9010104 YIAZGAWIKPYTSV-MDWZMJQESA-N 369.402 1.950 30 40 FDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 96101629 HBKOIPNJBDGDQW-OWXUFASKSA-N 358.872 1.957 30 40 FDEB COc1ccc2c(c1)[nH]c1c(=O)n(/N=C/c3cccc(O)c3)c(=O)[nH]c12 9359270 FHEYWXZDQADMEE-DJKKODMXSA-N 350.334 1.768 30 40 FDEB N#Cc1ccc(O[C@@H]2CN(C(=O)c3cscn3)Cc3ccnn3C2)nc1 306125943 DGOMUPVZZJACEN-CQSZACIVSA-N 366.406 1.710 30 40 FDEB O=S(=O)(N=C1NCN(CCc2cccs2)CN1)c1ccc(F)cc1 30874919 MBQOTIFAOPLKTM-UHFFFAOYSA-N 368.459 1.584 30 40 FDEB Cc1ccc([B-]23OCC[N+]2(CNC(=O)c2ccccc2O)CCO3)cc1 195792745 TUTFPXYVIOYLLO-UHFFFAOYSA-N 354.215 1.111 30 40 FDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1 101300170 MMCNRIZZJMJDFY-CZYXKEEPSA-N 353.469 1.374 30 40 FDEB C[C@@H](C(=O)N(C)C1(C#N)CCCCC1)N1CCN(c2ncccn2)CC1 57386101 ZCADXGMMWWCQCY-INIZCTEOSA-N 356.474 1.672 30 40 FDEB N#Cc1cccc(S(=O)(=O)NC[C@H](c2ccccc2)N2CCOCC2)c1 44782851 CWHXYVYCQIZGFP-LJQANCHMSA-N 371.462 1.910 30 40 FDEB CC(C)[C@](C)(C#N)NC(=O)CN1C(=O)N[C@](C)(c2ccccc2F)C1=O 58185240 IVVDOEVTBGNAIO-ZWKOTPCHSA-N 360.389 1.647 30 40 FDEB C[C@H](C(=O)Nc1sccc1C#N)N1CCN(C(=O)c2ccco2)CC1 36390052 OSXSAUJSTATPGG-GFCCVEGCSA-N 358.423 1.998 30 40 FDEB C=CCN1C(=O)C(=O)N(CC(=O)c2cccc(Br)c2)C1=O 14141863 ZRRBZRAOXMHKJF-UHFFFAOYSA-N 351.156 1.609 30 40 FDEB CC(C)(C)OC(=O)N[C@@]1(C=O)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(F)cc1 218668481 AQRRGWZVBKEVDR-HEHGZKQESA-N 357.403 1.799 30 40 FDEB CN(C)c1nc(N/N=C/c2ccc([N+](=O)[O-])cc2)nc(N2CCOCC2)n1 8872860 FVPDBTVTHWEPSD-GZTJUZNOSA-N 372.389 1.128 30 40 FDEB CC(=O)N1C(=O)[C@]2(N=C(N)N/C(=N\c3cccc(C)c3)N2)c2ccccc21 19339164 YLWHWWLIWUOMBY-IBGZPJMESA-N 362.393 1.236 30 40 FDEB O=C1[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])c(O)cc1O 169682493 JWEYZPHISMAFPP-WQDTZZECSA-N 357.322 1.537 30 40 FDEB Cc1ccc(OC[C@H]2CCN(S(=O)(=O)c3ccc(C#N)cc3)C2)nn1 1888882001 KLDLXUBBZUFWPI-HNNXBMFYSA-N 358.423 1.746 30 40 FDEB CC(C)Oc1ccc(C#N)cc1NC(=O)N1CCN(C(C)(C)C(N)=O)CC1 79025549 KULALBQEYAZGAD-UHFFFAOYSA-N 373.457 1.759 30 40 FDEB Cc1ccc(S(=O)(=O)N2CCC[C@H](/C(O)=N/c3ncn[nH]3)C2)s1 23140919 QJRWRTNQHOZDPA-JTQLQIEISA-N 355.445 1.864 30 40 FDEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1O 100201966 SKYKGDXCMYRMOX-HSEZBDLYSA-N 353.334 1.687 30 40 FDEB N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2ccc3c(c2)OCO3)c1=O 2342149 XYHDLMMCKDYEHC-UHFFFAOYSA-N 372.340 1.658 30 40 FDEB C/C(=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccccc1O 13122021 YXDKCCAMLHXTCX-CXUHLZMHSA-N 350.356 1.784 30 40 FDEB COC(=O)Cc1cc(=O)[nH]c(SCC(=O)Nc2sccc2C#N)n1 8755747 WACAJFQFGWMARI-UHFFFAOYSA-N 364.408 1.149 30 40 FDEB O=C1CCCC2=C1[C@@H](c1ccc(C(=O)O)cc1)c1c([nH]c(=O)[nH]c1=O)N2 4948947 ZNWQSRVWWIWIHO-GFCCVEGCSA-N 353.334 1.326 30 40 FDEB C=CCNC(=O)CN(C)c1cccc2c1CCCN2CC(=O)NCC=C 95446860 UKYJKADKPCHCFU-UHFFFAOYSA-N 356.470 1.480 30 40 FDEB C=CCN1C[C@@H]2CN(C(=O)C3CCOCC3)CCC[C@]2(C(=O)OCC)C1 96055989 JGJXVQDQDLOHQZ-XLIONFOSSA-N 364.486 1.703 30 40 FDEB CC1(C)O[C@@H]2[C@H](O[C@@H](COC(=O)c3ccccc3)[C@H]2OS(C)(=O)=O)O1 5665163 YPOXCDUGHSMFKA-SFDCQRBFSA-N 372.395 1.065 30 40 FDEB CN(C)c1ccc(/C=N/NC(=S)N/N=C2\C(=O)Nc3ccccc32)cc1 101510813 LTGDEFQSTGAFBJ-YBFXNURJSA-N 366.450 1.907 30 40 FDEB COc1ccc([C@@H]2[C@@H](C#N)C(=O)NC(=O)[C@H]2[n+]2ccccc2)cc1OC 101515213 QTPYPFQZYLZZTB-XYPHTWIQSA-O 352.370 1.112 30 40 FDEB CCOC(=O)C1=C(N)OC(C)=C(C(C)=O)[C@]12C(=O)N(C)c1ccccc12 989172 CLDDQOTYKAEBHG-IBGZPJMESA-N 356.378 1.527 30 40 FDEB N#Cc1ccccc1OCC(=O)OCC(=O)NCc1ccc2c(c1)OCO2 3259550 AEGGFWNUCDTEEP-UHFFFAOYSA-N 368.345 1.525 30 40 FDEB C=CCSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2 6673158 WTGWAHTYOZESEM-CHWSQXEVSA-N 366.464 1.719 30 40 FDEB C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1C 9576823 OWNBADKNKPICHS-DUPOMDQDSA-N 354.453 1.181 30 40 FDEB COc1cccc(S(=O)(=O)/N=C(\O)[C@H](C)NC(=O)c2ccco2)c1 95389951 CIBGSSXOXNZDFI-JTQLQIEISA-N 352.368 1.752 30 40 FDEB CCOc1cc(/C=N\n2nnnc2N)cc(Br)c1OCC 33827559 QZOKBWLUQHRWIB-CHHVJCJISA-N 355.196 1.697 30 40 FDEB CCN1C[C@@H](NC(=O)CCc2c(C)nc3c(C#N)cnn3c2C)C(C)(C)C1 1646585628 BBFMZCCUIFBLMY-QGZVFWFLSA-N 368.485 1.997 30 40 FDEB C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N[C@@H]1CCCC[C@H]1C#N 598075810 DSGZWZIKPUIFMI-SGMGOOAPSA-N 353.419 1.691 30 40 FDEB CN1CCN(CC#CCOC2CCN(c3ccnc(C4CC4)n3)CC2)CC1 1888854625 JBSRGADFMBIFBV-UHFFFAOYSA-N 369.513 1.590 30 40 FDEB N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc(N2CCOCC2)c(C#N)c1N 96336695 OMWHHCKHWCPLHL-UHFFFAOYSA-N 350.338 1.819 30 40 FDEB Cc1ccc(=O)n(CC2CCN(c3nc4c(cc3C#N)COCC4)CC2)n1 585502638 WTDUOBZVAINHFA-UHFFFAOYSA-N 365.437 1.808 30 40 FDEB Cc1c(NC[C@H]([C@H]2CCOC2)N2CCOCC2)cc(C#N)cc1[N+](=O)[O-] 40122919 JKNKXJZBFDVFFI-MAUKXSAKSA-N 360.414 1.924 30 40 FDEB CC(C)OC(=O)C[N+](C)(C)CCN1C(=O)[C@H]2CC(Cl)=CC[C@H]2C1=O 105961995 HUKYINNMCRPEPZ-KGLIPLIRSA-N 357.858 1.532 30 40 FDEB O=C1O[C@@H]([C@@H](O)CO)C(=N\Nc2ccccc2)/C1=N/Nc1ccccc1 100923591 ICUCZGSBSNDYDE-XFFVZIIUSA-N 354.366 1.201 30 40 FDEB CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)NC2(C#N)CCCC2)C1=O 5168024 PTVNCGQSQNWQJP-LJQANCHMSA-N 372.400 1.935 30 40 FDEB CCCc1nnsc1C(=O)N1CCC[C@H](Oc2nccnc2C#N)C1 225483860 ODRSTIGIAGPSTL-NSHDSACASA-N 358.427 1.836 30 40 FDEB Cc1noc(C)c1CSCC(=O)N(CCC#N)CCN1CCOCC1 58393941 WRBYRJRFNYUYOX-UHFFFAOYSA-N 366.487 1.599 30 40 FDEB CN1/C(=C\C(=O)COC(=O)C2=NNC(=O)CC2)C(C)(C)c2ccccc21 18130473 SQBXWOHXMRFDCJ-YBEGLDIGSA-N 355.394 1.676 30 40 FDEB C(=N/Nc1cc(N2CCOCC2)nc(N2CCOCC2)n1)\c1ccccc1 4672826 CZGWXYLLXFDESJ-HMMYKYKNSA-N 368.441 1.596 30 40 FDEB C=CCn1c(=O)[nH]c(O)c([C@@H]2NCCc3c2[nH]c2ccc(OC)cc32)c1=O 9332260 VRCRRFUMGFWECB-INIZCTEOSA-N 368.393 1.153 30 40 FDEB biogenic C=CCSCC(=O)NCCC(=O)N1CCN(c2ccc(F)cc2)CC1 53743969 GKTCTEBBHAOBOG-UHFFFAOYSA-N 365.474 1.900 30 40 FDEB CCN1C(=O)[C@H]2CN(C(=O)c3ccc(C#N)cc3)CCN2C12CCOCC2 1772595244 GBCWIDMRMWMUJV-QGZVFWFLSA-N 368.437 1.053 30 40 FDEB COC(=O)c1ccc([C@H]2c3cnn(C(C)C)c3NC(=O)[C@@H]2[N+](=O)[O-])cc1 100254788 VLWLYMRUWOVZSN-UONOGXRCSA-N 358.354 1.980 30 40 FDEB CN1CCN(/N=C\c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)CC1 33409940 IDHNPVCYIRSAKY-YVLHZVERSA-N 361.431 1.456 30 40 FDEB COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F 5246228 KAWTYVSCCSGSEX-VVMFYBRISA-N 358.416 1.074 30 40 FDEB Cc1cc(C(=O)NN2CC(=O)C(c3nc4ccccc4n3C)=C2N)c(C)o1 6650628 VQRJHPYXHPSABL-UHFFFAOYSA-N 365.393 1.640 30 40 FDEB C=CCN1C(=O)[C@]2(N[C@H](CC(C)C)[C@H]3C(=O)N(C)C(=O)[C@H]32)c2ccccc21 85699388 QIDWEBHGJLGEGZ-FKRHRZSBSA-N 367.449 1.663 30 40 FDEB C=CCN1CCOC[C@]2(C1)CN(S(=O)(=O)c1sccc1C)CCO2 2055816052 LPLPTFOAQKCXRL-INIZCTEOSA-N 372.512 1.334 30 40 FDEB C=CCN1C(=O)[C@@H]2[C@H](CC(C)C)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 15972732 UODRRSHNGLIZDL-KSVNGYGVSA-N 353.422 1.639 30 40 FDEB CCOC(=O)Cc1csc(NC(=O)N(CCC#N)CCCN(C)C)n1 78991822 NKTRDJPOJKDEPK-UHFFFAOYSA-N 367.475 1.948 30 40 FDEB C=CCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(C)CC1 2248346 ZSFFFMYTTBDUTF-CQSZACIVSA-N 350.426 1.291 30 40 FDEB CS[C@@H]1C(C(=O)c2ccco2)=C(CC(=O)O)C(=O)N1C[C@H]1CCCO1 62716361 LHFKOOCPCXVHBS-BMLIUANNSA-N 365.407 1.944 30 40 FDEB C#CCOc1ccc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc1OC 4723764 MOAPGPVBNHUVDP-JLHYYAGUSA-N 356.403 1.520 30 40 FDEB N#Cc1ccc(OCCOC(=O)CN2C(=O)c3ccccc3C2=O)cc1 39585631 CGUKFVRJKSYGSK-UHFFFAOYSA-N 350.330 1.776 30 40 FDEB COc1cc2c(cc1OCCOS(C)(=O)=O)N=C[C@H]1CCCN1C2=O 96125882 FCWHJANEFNPUIU-LLVKDONJSA-N 368.411 1.371 30 40 FDEB CN(C)CCSc1nc(N2CCOCC2)c2c(c1C#N)CCN(C)C2 13654992 OBOGFZWFSIBRBP-UHFFFAOYSA-N 361.515 1.431 30 40 FDEB C=CCN1C(=O)/C(=C/c2ccc(OCC(N)=O)c(OC)c2)SC1=S 8112990 SXKBMQJAMWXMMQ-JYRVWZFOSA-N 364.448 1.947 30 40 FDEB Cc1c(N/N=C2\C(=O)NN=C2C(F)(F)F)c(=O)n(-c2ccccc2)n1C 5535859 CLFZIEIVVVYXPR-UHFFFAOYSA-N 366.303 1.300 30 40 FDEB C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)/C(C)=C/CO)CC(=C)[C@@H]1C=C[C@@](C)(O)[C@H]21 257432418 HCGYMFPNEDDKQY-VFRWARPHSA-N 360.406 1.448 30 40 FDEB biogenic N#Cc1nccnc1O[C@H]1CCCN(C(=O)[C@@H]2COc3ccccc3O2)C1 225482536 TXDHDQVGSAVJIU-GUYCJALGSA-N 366.377 1.558 30 40 FDEB CC1(C)Cc2c(sc(NC(=O)NCCN3CCOCC3)c2C#N)CO1 20588450 GXPUFXOWWVRHCD-UHFFFAOYSA-N 364.471 1.925 30 40 FDEB N#C[C-](C#N)[C@@H](c1cccnc1)[C@@H](C(N)=O)[n+]1ccc(-c2ccncc2)cc1 100670522 MKMNQDXWOMZZES-UXHICEINSA-N 368.400 1.863 30 40 FDEB C=C(C)CN(CC)C(=O)CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O 8848746 CJKGMQWXXCORCH-LJQANCHMSA-N 357.410 1.641 30 40 FDEB C[C@@H]1CN(C(=O)c2ccc(C#N)cc2)C[C@]12CCN(CCN(C)C)C2=O 96070288 XXCGIZCODMJEMK-FOIQADDNSA-N 354.454 1.430 30 40 FDEB C=CCOC[C@]12CCCO[C@@H]1CCN(S(=O)(=O)c1cn(C)cn1)C2 96039648 XZZFHIFCQISDRN-GDBMZVCRSA-N 355.460 1.183 30 40 FDEB N#Cc1ccc(S(=O)(=O)NC[C@H]2COCc3nc4cccnc4n32)cc1 96112563 VLHYUNXIQFPUSV-ZDUSSCGKSA-N 369.406 1.353 30 40 FDEB biogenic,in-vitro COC(=O)CN1C(=O)S/C(=C\c2ccc(OCC#N)c(OC)c2)C1=O 8112864 XJNJXCXIFRJOGA-JYRVWZFOSA-N 362.363 1.807 30 40 FDEB N#Cc1cnn(CC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)c1 574639421 MIUMJJSWDAQBCS-OAHLLOKOSA-N 350.444 1.103 30 40 FDEB Cc1[nH]c(=O)nc(SCC(=O)N[C@H](C)c2ccc3c(c2)OCO3)c1C#N 32776394 VAINFGWATXANBK-SECBINFHSA-N 372.406 1.648 30 40 FDEB CCOc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2C)cc1 103730613 KZBJDHYDEVAXIK-FZJVYVCZSA-N 368.480 1.355 30 40 FDEB N#CCCN(Cc1cccnc1)C(=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 108455821 OOIKTBYPHHEKQE-CWLKWCNXSA-N 364.405 1.131 30 40 FDEB CCOC(=O)N1CCN(C2=NC(=O)[C@@H](C#N)C3(CCC(C)CC3)N2)CC1 20636677 RUHYXLYYODEBAA-TXKKKEFDSA-N 361.446 1.335 30 40 FDEB CCOC(=O)N1CCN(CC(=O)N(CCC#N)c2ccccc2F)CC1 36383832 JXRBIVVCXYBPEJ-UHFFFAOYSA-N 362.405 1.846 30 40 FDEB COc1cccc(/C=N/Nc2nnc(C)n2N)c1OCc1ccccc1 408973223 KOVSYTSGYYEOEP-RGVLZGJSSA-N 352.398 2.334 30 40 FDEB COc1ccc(CN2CC3(CN(C)C[C@H]3c3n[nH]c(C)n3)C2)cc1C#N 1775957744 KVMUWQJDARGZBR-INIZCTEOSA-N 352.442 1.525 30 40 FDEB CCn1cnc2c(N3C[C@@H]4CN(c5ccc(C#N)nc5)C[C@H]4C3)ncnc21 1888900932 BWBZGURGOTVYBK-KBPBESRZSA-N 360.425 1.685 30 40 FDEB C=CCNC(=O)CN1CCN(C(=O)c2cc(Cl)c3c(c2)OCO3)CC1 53310149 OKLAJIKDZUDYIP-UHFFFAOYSA-N 365.817 1.129 30 40 FDEB N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 101301004 LLAANVIEEMIHIU-AAGTZJIKSA-N 369.855 1.855 30 40 FDEB COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@@H]1c1cccc(C)c1 9926603 RXYZLAUAOYMMIM-INIZCTEOSA-N 366.417 1.958 30 40 FDEB C[C@]1(c2cccc(C#N)c2)NC(=O)N(CC(=O)N2CCc3ccccc32)C1=O 58181907 ZIULTGSHDHSTCS-OAQYLSRUSA-N 374.400 1.915 30 40 FDEB N#Cc1cccc(S(=O)(=O)N2CCC(C(=O)NCc3ccco3)CC2)c1 58191149 JAYXLWHHPVCZHD-UHFFFAOYSA-N 373.434 1.868 30 40 FDEB COc1cccc(N2/C(=N\C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 101313467 NFMPKKMNCOIMIE-FZJVYVCZSA-N 366.464 1.707 30 40 FDEB C=CCN1/C(=N/C(=O)Cc2cccs2)S[C@H]2CS(=O)(=O)C[C@@H]21 5321375 CUTWWXKAWXTYEI-FXPBBYGFSA-N 356.494 1.574 30 40 FDEB CCOc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CC)cc1 4816107 KKGSTBMETVLKLS-YBFXNURJSA-N 370.413 1.298 30 40 FDEB CCOCCCn1c(=C(C#N)C#N)s/c(=C\c2ccccc2C)c1=O 96793359 IWOVBYHZXHQLKJ-BOPFTXTBSA-N 353.447 1.671 30 40 FDEB CC1=CC(=O)/C(=C\Nc2ccc3nnn(CC(C)C)c(=O)c3c2)C(=O)O1 1547201079 VCBBPXWUENDJMO-RIYZIHGNSA-N 354.366 1.773 30 40 FDEB COc1ccc(C)cc1S(=O)(=O)N(N=C(C)C)[C@@H]1CCS(=O)(=O)C1 575420178 AEGHSEHCARCALO-CYBMUJFWSA-N 374.484 1.577 30 40 FDEB CCOC(=O)C(CC/C=N/Nc1ccccc1)(NC(C)=O)C(=O)OCC 5574327 BPYGJQZSDAXMGE-CPNJWEJPSA-N 363.414 1.866 30 40 FDEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12C(=O)N(C)c1ccccc12 989159 SUCKVQIDAWGDHP-LJQANCHMSA-N 354.362 1.281 30 40 FDEB biogenic C/N=C1\S[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])C(=O)N1C 6602390 XOHAPWKVCNMYKY-PHIZWAGYSA-N 352.372 1.492 30 40 FDEB C[C@@](C#N)(NC(=O)CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)C1CC1 5680159 HQAHHXWJZRJPJD-ROUUACIJSA-N 372.450 1.640 30 40 FDEB N#Cc1ccc(OC2CCN(C(=O)N[C@@H]3CC[S@@](=O)C3)CC2)c(F)c1 588628840 PSTJXXPWTWRLOL-YMXBGEKHSA-N 365.430 1.771 30 40 FDEB C[C@H](O)[C@H](O)[C@H](O)[C@H](O)C(/C=N/Nc1ccccc1)=N/Nc1ccccc1 4403331 IWLOGTFDFUNACZ-ZFOSJFDDSA-N 372.425 1.016 30 40 FDEB CC(=O)N[C@H]1CCCN(C(=O)CSc2nc3c(c(C)c2C#N)CCC3)C1 77223005 KIMWDQJBPHHTFB-AWEZNQCLSA-N 372.494 1.970 30 40 FDEB CCN1C[C@]2([N+](=O)[O-])C(=O)C=C[C@]([N+](=O)[O-])(C1)[C@H]2CC(=O)c1ccccc1 19943949 QEYYRLFQAWSBIA-BPQIPLTHSA-N 373.365 1.381 30 40 FDEB N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F 101309547 ATEOVWAMRRYFRX-XVHVMQSESA-N 371.390 1.480 30 40 FDEB COc1ccc(S(=O)(=O)/N=C(\O)[C@H](C)NC(=O)c2ccoc2)cc1 48584850 LJCRQXUWBUTHRT-JTQLQIEISA-N 352.368 1.752 30 40 FDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCc1ccc2c(c1)OCO2 12903260 JNIFRJHYEWOBIE-UHFFFAOYSA-N 367.405 1.884 30 40 FDEB CCc1cc(C(=O)OC)c(NC(=O)C[C@H]2S/C(=N/C)N(C)C2=O)s1 13151278 RYFDPSFBQBOYFS-ZAUPALIDSA-N 369.468 1.985 30 40 FDEB COc1ccc(C)cc1N1/C(=N/C(C)=O)S[C@H]2CS(=O)(=O)C[C@@H]21 5488428 FYIACTOMVWBYFA-DOJSCEOXSA-N 354.453 1.625 30 40 FDEB CCn1nnc2cc(C(=O)OCC(=O)NC3(C#N)CCCCC3)ccc21 5805219 BDIBVTUVIKYNEJ-UHFFFAOYSA-N 355.398 1.951 30 40 FDEB S=C(NC[C@H]1CCCO1)N/N=C/c1ccc(N2CCOCC2)s1 7784093 KLQWDCOMYSSIAX-PBSOMRJOSA-N 354.501 1.562 30 40 FDEB Cn1ccnc1[C@@H]1[C@@H](CNc2cnc(C#N)cn2)CCC(=O)N1C1CC1 596561203 DULYHLZZJFLCSV-PXAZEXFGSA-N 351.414 1.636 30 40 FDEB COC(=O)C1=C(C(=O)c2ccco2)[C@H](c2ccccc2F)n2nnnc2N1 10232473 GLWGQFHZYQFBSM-AWEZNQCLSA-N 369.312 1.730 30 40 FDEB C=CCN1/C(=N/C(=O)Cc2ccc(F)cc2)S[C@H]2CS(=O)(=O)C[C@H]21 5307064 QVDPCKSXASPOSA-OFXSGMSSSA-N 368.455 1.651 30 40 FDEB COc1cc(OC)c(NN=C2C(=O)N(C)C(=O)N(C)C2=O)cc1Cl 1721133 PUVYNTZYASVRTA-UHFFFAOYSA-N 354.750 1.176 30 40 FDEB N#Cc1cccc(NC(=O)COC(=O)CNC(=O)c2cccc(F)c2)c1 3371488 HENFPGDYRHVUSL-UHFFFAOYSA-N 355.325 1.609 30 40 FDEB C#CCNC(=O)CSc1nc(CN2CCOCC2)nc2ccccc12 12708779 GGNUXZUASOVUGB-UHFFFAOYSA-N 356.451 1.304 30 40 FDEB COC(=O)[C@@H](C)Oc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 409406591 REHOHJKBZZOVLV-VJOHVRBBSA-N 368.389 1.768 30 40 FDEB Cc1ccc(NC(=O)CN2C(=O)/C(=N\NC(=N)N)c3ccccc32)cc1 15229577 NDQXSLXRMPGDLJ-JWGURIENSA-N 350.382 1.167 30 40 FDEB CCN(C)[C@H]1COC2(CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1 96220818 LGDUAUAXZPWKLW-MRXNPFEDSA-N 363.483 1.822 30 40 FDEB CS(=O)(=O)c1ccc(NCCNc2ccc(C#N)cn2)c([N+](=O)[O-])c1 24528668 LUFPDFKNRYQCAV-UHFFFAOYSA-N 361.383 1.789 30 40 FDEB Cc1nc([C@@H]2CN(C)CC23CN(C(=O)c2ccc(F)c(C#N)c2)C3)n[nH]1 1775958164 IEKULOANEVXPQO-AWEZNQCLSA-N 354.389 1.295 30 40 FDEB COc1ccc(S(=O)(=O)N/N=C/C(=O)OCOC(=O)C(C)(C)C)cc1 1590449 IBRYWQWHXDSNFU-CXUHLZMHSA-N 372.399 1.049 30 40 FDEB COC(=O)c1cn(CN(Cc2ccc(C#N)cc2)CC(F)(F)F)nn1 58158691 XCHJPNAOWKHDDV-UHFFFAOYSA-N 353.304 1.958 30 40 FDEB CN(C)S(=O)(=O)c1ccc(=O)n(Cc2cn3ccccc3c2C#N)c1 14902797 PYDMLHWHOVROPY-UHFFFAOYSA-N 356.407 1.271 30 40 FDEB COCCn1c(SC/C(O)=N/c2ncn[nH]2)nc2ccccc2c1=O 67240326 SJMSZTKYJXEGFR-UHFFFAOYSA-N 360.399 1.541 30 40 FDEB CCN1C(=O)c2ccc(-c3ccc(/C=N/n4nnnc4N)o3)cc2C1=O 5672305 IYPQIROQPRRJKI-QGMBQPNBSA-N 351.326 1.013 30 40 FDEB C[C@@H](CNc1ccc([N+](=O)[O-])cc1Cl)N/C(=N/O)c1nonc1N 59381679 HKDNREBZAWAJMY-LURJTMIESA-N 355.742 1.439 30 40 FDEB N#CCCNC(=O)CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 12785003 CZWHPHHXVDFSPB-UHFFFAOYSA-N 357.410 1.382 30 40 FDEB C[C@](C#N)(NC(=O)CSc1nnc(-c2cccc(F)c2)n1N)C1CC1 3451452 KLYDZEKGOWWYFR-MRXNPFEDSA-N 360.418 1.699 30 40 FDEB C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccccc1 4291661 IAILNJFUDIMAHM-OAHLLOKOSA-N 367.405 1.645 30 40 FDEB C(=N/Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1)\c1ccncc1 5201268 XRALHOSWLZFQOR-XSFVSMFZSA-N 368.445 1.540 30 40 FDEB NS(=O)(=O)c1ccc(N/N=C/c2ccc(F)c(F)c2)c([N+](=O)[O-])c1 4932822 RVXISVNJBQTMKP-REZTVBANSA-N 356.310 1.966 30 40 FDEB CC[C@](C)(NCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1)C(N)=O 75105671 NJIIUPJYBOGITK-IBGZPJMESA-N 371.441 1.800 30 40 FDEB Fc1ccc(N=c2[nH]c3nonc3[nH]c2=N/N=C\c2ccncc2)cc1 408720975 HOVMJQMYNOFOJQ-OCKHKDLRSA-N 350.317 1.580 30 40 FDEB N#Cc1ccc(OC[C@]23COC[C@H]2CN(C(=O)c2ccnc(F)c2)C3)nc1 585108968 IMIWRFLABCTKTH-BEFAXECRSA-N 368.368 1.655 30 40 FDEB COC(=O)c1cc(C#N)c(=O)n(CC(=O)N(C)Cc2ccccc2F)c1 25964673 TZLBELYTZQYEPM-UHFFFAOYSA-N 357.341 1.304 30 40 FDEB CC(=O)Nc1ccc(S(=O)(=O)N/N=C/c2ccccn2)cc1C(=O)O 36720469 DRWSPXVOHKJRDV-RQZCQDPDSA-N 362.367 1.051 30 40 FDEB C#CCn1c(=NC(=O)c2ccn(C)n2)sc2cc(C(=O)OC)ccc21 252443984 JAWWUUQJVJFEDM-UHFFFAOYSA-N 354.391 1.597 30 40 FDEB CCN1CCN(CC#CCOC2CCN(c3cccnc3C#N)CC2)CC1 1889108860 VBDMCGXLBWVYOZ-UHFFFAOYSA-N 367.497 1.580 30 40 FDEB N#Cc1nccnc1O[C@H]1CCN(C(=O)[C@H]2OCCc3ccccc32)C1 225803472 KGXFUIISSSYLRD-YOEHRIQHSA-N 350.378 1.642 30 40 FDEB COc1ccc([C@H]2[C@H](C#N)C(=O)NC(=O)[C@@H]2[n+]2ccccc2)cc1OC 3672443 QTPYPFQZYLZZTB-RRQGHBQHSA-O 352.370 1.112 30 40 FDEB CCN1/C(=N\C(=O)Cc2ccccc2OC)S[C@@H]2CS(=O)(=O)C[C@@H]21 101315053 SZFYESHLIRDEGC-QMFPKIHNSA-N 368.480 1.355 30 40 FDEB C[C@]1(c2ccc(C#N)cc2)NC(=O)N(Cc2nnnn2-c2ccccc2)C1=O 39982356 IPJQUAOJHDOYBF-LJQANCHMSA-N 373.376 1.501 30 40 FDEB CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(C2CC2)n1N 6844203 WEXNOHWXHPSVKP-UHFFFAOYSA-N 364.456 1.854 30 40 FDEB CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C\c1cccc(OC)c1OC)N2 40161439 NZCSAFAQBWNUEF-ZRDIBKRKSA-N 371.393 1.624 30 40 FDEB CCN(Cc1cccc(F)c1)C(=O)Cn1cc(C(=O)OC)cc(C#N)c1=O 25964718 HWCZEUCHNNQTNQ-UHFFFAOYSA-N 371.368 1.694 30 40 FDEB C=CCn1c(SCC(=O)N2CCNC2=O)nnc1-c1ccccc1OC 6076714 DYFPUDMHZUEEHX-UHFFFAOYSA-N 373.438 1.784 30 40 FDEB C=CCN(CC=C)C(=O)CN1C(=O)N[C@](C)(c2ccc(C#N)cc2)C1=O 7653935 PNDNDKVBYXKVJO-LJQANCHMSA-N 352.394 1.526 30 40 FDEB C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@@H]1c1cccnc1 251159120 MUDMWVMZEZNXFP-WWNBULGVSA-N 373.405 1.580 30 40 FDEB C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12 13827983 PQSUYGKTWSAVDQ-JAZZVVOUSA-N 360.450 1.846 30 40 FDEB in-vitro CC(C)n1ncc2cc(C(=O)OCC(=O)N(CCC#N)CCC#N)cnc21 22887164 GFVIZXXJQHJVEI-UHFFFAOYSA-N 368.397 1.825 30 40 FDEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc(OC)c1O 1201139 IPNRWLOWGXVMIO-UKTHLTGXSA-N 358.419 1.942 30 40 FDEB CCN1/C(=N\C(=O)Cc2ccc(OC)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21 101314863 JBPQTUDIOSAGEF-BKJYESAMSA-N 368.480 1.355 30 40 FDEB COc1cc(O)c2c(c1)/C=C\C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O 100006706 NEQZWEXWOFPKOT-UXGSFGIESA-N 362.378 1.600 30 40 FDEB in-vitro CC(C)[C@@](C)(C#N)NC(=O)CN1C(=O)N[C@@](C)(c2ccc(F)cc2)C1=O 14137159 DBDCCRWMZWSJNS-MSOLQXFVSA-N 360.389 1.647 30 40 FDEB CC(=O)N[C@]1(c2nc(C)cs2)CCN(c2nnc(C)c(C)c2C#N)C1 548661546 IXGFKKHBJWHGLL-QGZVFWFLSA-N 356.455 1.972 30 40 FDEB COc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1 218077436 WICWUDVVBHZUFC-CKEIUWERSA-N 369.439 1.668 30 40 FDEB C=C1C(=O)O[C@@H]2/C=C(\C)C[C@H](O)/C=C(\C)C[C@H](OC(=O)/C(=C\C)CO)[C@@H]12 253399801 JZJVLLYTTWUPBF-GYDNBODTSA-N 362.422 1.982 30 40 FDEB biogenic,in-vitro CCOc1cc(/C=N/N=C(\N)c2nonc2N)c(Br)cc1O 5463438 FNSNKNHJPFEKEC-FZSIALSZSA-N 369.179 1.258 30 40 FDEB Cc1ccnc(N2C[C@H]3CN(S(=O)(=O)c4ccc(C#N)cc4)C[C@@H]3C2)n1 1888869590 HJRHLWYPRJOUQB-HOTGVXAUSA-N 369.450 1.414 30 40 FDEB COc1cccc([C@@H]2/C(=C(\C)O)C(=O)C(=O)N2CCCN2CCOCC2)c1 101152654 IBDCIZLBNRPVOR-HGLWPWQMSA-N 374.437 1.702 30 40 FDEB CCCCN(C(=O)c1cccc(C#N)c1)c1c(N)n(CCC)c(=O)[nH]c1=O 7814339 GFDRDARLECGFFU-UHFFFAOYSA-N 369.425 1.847 30 40 FDEB N#C[C@@H]1C(=O)NC(=O)[C@H]([n+]2ccccc2)[C@H]1c1ccc(Br)cc1 4558335 XCQJGGWWMMKHTF-SOUVJXGZSA-O 371.214 1.858 30 40 FDEB COC(=O)c1cc(C#N)c(=O)n(CC(=O)Nc2cccc3nsnc23)c1 19079322 FSUXCDXRJXXHMH-UHFFFAOYSA-N 369.362 1.150 30 40 FDEB COc1cccc(CN2/C(=N/C(C)=O)S[C@H]3CS(=O)(=O)C[C@H]32)c1 5322139 SASMRONLXWRSBV-PJHBIWMESA-N 354.453 1.312 30 40 FDEB CCN(CC)C(=O)CN(C)c1nc2ccccc2nc1[C@H](C#N)C(=O)OC 32806343 CUWRVQRCJOXPCP-ZDUSSCGKSA-N 369.425 1.715 30 40 FDEB Cc1ccc2nc(SCC(=O)Nc3c[nH]c(=O)[nH]c3=O)c(C#N)cc2c1 4848901 ACSCVGHDJAZFMD-UHFFFAOYSA-N 367.390 1.522 30 40 FDEB CN1/C(=N\C(=O)Cc2ccccc2Cl)S[C@@H]2CS(=O)(=O)C[C@@H]21 101319012 UXOXNQLMPNCODJ-NZQCTYEBSA-N 358.872 1.609 30 40 FDEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 101300641 LHEXGHDMCRGRNJ-UWLOGMJLSA-N 358.416 1.074 30 40 FDEB C=CCN1C(=O)/C(=C\NC[C@@]2(C)C[C@H](O)CC(C)(C)C2)C(=O)NC1=S 5563780 GNMAUULCZHCYGS-AUNSVYOISA-N 365.499 1.467 30 40 FDEB C=C(C)Cn1c(=O)n(CCO)c(=O)c2c(C)c(C(=O)OCC)sc21 6764406 LQCPBUJIYOCNDU-UHFFFAOYSA-N 352.412 1.278 30 40 FDEB N#CC1(C(=O)N2CCC[C@@H](S(=O)(=O)NC3CCCC3)C2)CCCC1 96005344 WALODLRXXXUUJP-OAHLLOKOSA-N 353.488 1.923 30 40 FDEB N#CCc1ccc(NC(=O)CCNC2=NS(=O)(=O)c3ccccc32)cc1 8126464 NJPOBDKRRLNZIX-UHFFFAOYSA-N 368.418 1.820 30 40 FDEB Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccncc1)C1=C(CC(C)(C)CC1=O)N2 8642930 ACVVYJMAVXHHKH-CQSZACIVSA-N 366.421 1.680 30 40 FDEB CCC[C@H]1[C@H](c2ccc(OC)cc2)C(C#N)(C#N)[C@]2(C#N)C[C@]1(N)NC2=O 100102702 JQQIKQWMRUJFLZ-DUPRYPCISA-N 363.421 1.927 30 40 FDEB N#Cc1ccc(S(=O)(=O)N2CCN(c3cncc(Cl)n3)CC2)cc1 54551941 YCRBPSHVEXJONC-UHFFFAOYSA-N 363.830 1.513 30 40 FDEB C#CCN1CCCC[C@H]1C(=O)N1CCC(n2nnc3c2CCCC3)CC1 72318924 RVZBUMHQWAGEIK-IBGZPJMESA-N 355.486 1.808 30 40 FDEB COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc([N+](=O)[O-])c1O 57588738 KMNCOBUKHIXZSN-CXUHLZMHSA-N 365.367 1.930 30 40 FDEB CS(=O)(=O)NCC[C@H]1CCCCN1C(=O)NCC#Cc1ccccc1 58210003 GEEOIVXHGVXFJP-QGZVFWFLSA-N 363.483 1.542 30 40 FDEB C=C1C(=O)[C@@]23C[C@H]1CC[C@H]2[C@]12CO[C@@H](O)[C@@H]1C(C)(C)[C@H](O)C[C@H]2OC3=O 104183890 MQOJPNKACWKUGI-VOJOGLDZSA-N 362.422 1.195 30 40 FDEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1)C1CC1 17863047 VTCBNRFWVUIHHP-PLDZJGDPSA-N 364.492 1.736 30 40 FDEB C#C[C@@H]1CCCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)C1 521396761 YCIWZYWYPUMILD-SJORKVTESA-N 360.479 1.959 30 40 FDEB C[C@H]1C[N@+]2(CNC(=O)c3ccccc3O)C[C@@H](C)O[B@-]2(c2ccccc2)O1 263593516 BILRZUUAUCZCLQ-DRCYLPMCSA-N 368.242 1.580 30 40 FDEB C=CCOC(=O)[C@H](C)OC(=O)CCCCC(=O)O[C@@H](C)C(=O)OCC=C 5735062 FAYPPRSDCPNZPC-KBPBESRZSA-N 370.398 1.869 30 40 FDEB C=C(Cl)CN1C(=O)N[C@]2(CCS(=O)(=O)c3ccc(F)cc32)C1=O 9478512 ORRKMDJQPLRCEQ-AWEZNQCLSA-N 358.778 1.503 30 40 FDEB CC1(C)CC(=O)C2=C(C1)[C@@H](c1ccc([N+](=O)[O-])o1)c1c([nH]c(=O)[nH]c1=O)N2 100144895 FDVQVYZQAQUTFQ-NSHDSACASA-N 372.337 1.765 30 40 FDEB COc1ccccc1N1/C(=N\C(=O)C2CC2)S[C@H]2CS(=O)(=O)C[C@H]21 101306935 QGJAZHFBUOXYFR-VNVZGKBTSA-N 366.464 1.707 30 40 FDEB Cc1ccc(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)cc1C(=O)O 226858594 CWXHXMJFMQYNAQ-UHFFFAOYSA-N 361.331 1.610 30 40 FDEB C=C(C)C(=O)O[C@H]1C[C@@H](C)[C@]2(O)CC[C@](C)(C=C3OC(=O)C(CO)=C31)O2 1772820281 VSNXXZXCVFUXKD-RZNOAFHXSA-N 364.394 1.501 30 40 FDEB biogenic CC#CCN(C)C(=O)[C@@]12CCOC[C@@H]1CN(c1nc(C)ccc1C#N)C2 1775960137 UNAQLXCJJRRENF-FXAWDEMLSA-N 352.438 1.586 30 40 FDEB C=CCN1C(=O)C(=O)N(CC(=O)N2CCC(Cc3ccccc3)CC2)C1=O 5806728 YVOPEMKAYUZKDV-UHFFFAOYSA-N 369.421 1.445 30 40 FDEB CCOc1ccc2nc(N=C3NCN(C[C@@H]4CCCO4)CN3)nc(C)c2c1 19320847 YXRQPWWZKLAUIS-HNNXBMFYSA-N 370.457 1.913 30 40 FDEB C[C@@H]1CCC[C@@H](N2CNC(=NS(=O)(=O)c3ccccc3)NC2)[C@@H]1C 19959212 BDSNBSMJDVWFJQ-IIAWOOMASA-N 350.488 1.966 30 40 FDEB CC(C)c1ncnc(N2C[C@@H]3CN(c4nccc(C#N)n4)C[C@H]3C2)c1F 1888855826 PMOGMDSEZNATSI-CHWSQXEVSA-N 353.405 1.973 30 40 FDEB CSc1ncc(C#N)c(N2CCC[C@@H](N(C)S(=O)(=O)C3CC3)C2)n1 2086886980 LPYONNVRBTWZHW-GFCCVEGCSA-N 367.500 1.463 30 40 FDEB C=C(C)Cn1c(N/N=C\c2ccccc2O)nc2c1c(=O)n(C)c(=O)n2C 98002449 VCWLSNGOCIKZEP-OCKHKDLRSA-N 368.397 1.161 30 40 FDEB C/N=C1\S[C@H](CC(=O)NCCc2ccc(OC)c(OC)c2)C(=O)N1C 101166935 KXVNLDDRAGZSSQ-MGPWXQLLSA-N 365.455 1.312 30 40 FDEB C/N=C1/S/C(=C/c2cc([N+](=O)[O-])ccc2N2CCOCC2)C(=O)N1C 59105074 GHOSDHWAHLQVPC-ZSSTZYNTSA-N 362.411 1.963 30 40 FDEB N#Cc1ccc(N2CCC(C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)nc1 12754738 WXNJJVGSYPLUFH-UHFFFAOYSA-N 362.393 1.978 30 40 FDEB CCOC(=O)C[N+]1(C[C@H](O)CO[C@H]2C[C@@H](C)CC(C)(C)C2)CCOCC1 15906202 VGYXNZBNQHHMPC-SQNIBIBYSA-N 372.526 1.989 30 40 FDEB C#CCNC(=O)C[C@H](c1ccc(O)c(OC)c1)c1oc(C)cc(=O)c1O 524730578 NXSJSJUVZOUIPR-CYBMUJFWSA-N 357.362 1.639 30 40 FDEB biogenic COc1ccc(N2/C(=N\C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 100937531 NAFDKXQTFKMFDO-BKJYESAMSA-N 368.480 1.953 30 40 FDEB Cc1oc(NC(=O)CN2CCN(Cc3cscn3)CC2)c(C#N)c1C 58201117 UBVZYHGZTZVHPD-UHFFFAOYSA-N 359.455 1.981 30 40 FDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl 100937409 HTPSJVGUTKSDNQ-OWXUFASKSA-N 358.872 1.957 30 40 FDEB C=CCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccccc1C)C1=C(COC1=O)N2 4496004 LSUGZDVEPDETQR-ZDUSSCGKSA-N 351.362 1.399 30 40 FDEB CN1CCN(C(=O)CC2CCN(C(=O)Nc3cccc(C#N)c3)CC2)CC1 72275195 AESLEPLTZRVGAK-UHFFFAOYSA-N 369.469 1.966 30 40 FDEB C=CCNC(=S)N/N=C\c1ccc(OC)c(OCC(=O)OCC)c1 409217081 NUNSEFRVYOCAOJ-ZDLGFXPLSA-N 351.428 1.621 30 40 FDEB CCOC(=O)C[N+]1(C[C@H](O)CO[C@H]2C[C@H](C)CC(C)(C)C2)CCOCC1 5524529 VGYXNZBNQHHMPC-BZSNNMDCSA-N 372.526 1.989 30 40 FDEB CC1(C)CC(=O)C2=C(C1)[C@H](c1ccc([N+](=O)[O-])o1)c1c([nH]c(=O)[nH]c1=O)N2 100144897 FDVQVYZQAQUTFQ-LLVKDONJSA-N 372.337 1.765 30 40 FDEB Cc1c(C(=O)N(C)C)sc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](O4)[C@@H]3C2=O)c1C#N 102610455 XURGRKISLZPMCC-KKOKHZNYSA-N 359.407 1.297 30 40 FDEB C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)CC(=O)N2 26318901 BDYZLFJNLWZDTK-UHFFFAOYSA-N 371.418 1.898 30 40 FDEB CCOc1cc(/C=N/N(C)c2cc(=O)n(C)c(=O)[nH]2)ccc1OC(C)C 4703183 KKSQMKUUDNLNSF-YBFXNURJSA-N 360.414 1.730 30 40 FDEB C=CCN1C(=O)/C(=C\N(C)C)S/C1=N/S(=O)(=O)c1ccccc1 9667530 ZWOVZXMIFHSYFH-FYNKLQMPSA-N 351.453 1.896 30 40 FDEB CN(C)CCNC(=O)c1ccc(-n2cccn2)c(C#Cc2cccnc2)c1 72389655 WGMUQOSTRJLMLH-UHFFFAOYSA-N 359.433 1.959 30 40 FDEB C=CCn1c(N/N=C/c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C 4170002 ZQVJJAFFSROHHE-GIJQJNRQSA-N 358.789 1.709 30 40 FDEB C[C@H]1CCc2ccccc2N1CCNc1c(C#N)c(=O)n(C)c(=O)n1C 40116238 AFPWAPIZDDAAKO-ZDUSSCGKSA-N 353.426 1.209 30 40 FDEB C[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](O)[C@@H]2O[C@H]21 104265884 PBZFVPBMUOWYTN-QBMYYVDRSA-N 367.365 1.124 30 40 FDEB C=CCNC(=O)CN1CCN(c2nc(C)nc3sc4c(c23)CCC4)CC1 14140320 QAMNNVZBJFKCQK-UHFFFAOYSA-N 371.510 1.913 30 40 FDEB O[C@H]1C=C[C@@H](O)[C@]23O[C@]12[C@@H](O)C=CC31Oc2cccc3cccc(c23)O1 35458077 SNMGCHVOXFNCCF-RQOBALISSA-N 352.342 1.037 30 40 FDEB biogenic,in-vitro C#C[C@@H](NC(=O)[C@H]1CC(=O)N(c2ccc(F)c(F)c2)C1)C1CCOCC1 583650960 DGEUDXLBVGLYFR-SUMWQHHRSA-N 362.376 1.862 30 40 FDEB N#CCCN(CC1CC1)S(=O)(=O)c1cc2c(c(C(=O)O)c1)OCCO2 544923601 NMKHIJZFWNFLTE-UHFFFAOYSA-N 366.395 1.470 30 40 FDEB C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C/C=C1\C(=O)OC[C@@H]1O 9213569 BOJKULTULYSRAS-XSRCTNLWSA-N 350.455 1.963 30 40 FDEB biogenic,in-vitro C=CCN(C)C(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(-c2ccccn2)nn1 3838670 XRVWHBHPKWYVFH-ZACQAIPSSA-N 366.469 1.695 30 40 FDEB biogenic,in-vitro N#CCCNS(=O)(=O)c1ccc(C(=O)NCc2ccc(F)cc2)cc1 7268755 HENMKEQFOOTWDY-UHFFFAOYSA-N 361.398 1.948 30 40 FDEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(C)cc1 101301986 JPOODQJCLLOHDH-FZJVYVCZSA-N 368.480 1.238 30 40 FDEB N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2ccc3c(c2)OCO3)c1=N 101084735 UOZXJPOGLBHJFH-UHFFFAOYSA-N 371.356 1.777 30 40 FDEB COc1cc(/C=C/C(=O)OCC(=O)NC[C@H]2CCCO2)ccc1OCC#N 6052164 KQOLYUPTROJUCJ-KEDPEKRHSA-N 374.393 1.449 30 40 FDEB COCCc1noc(CCCN/C=C2/C(=O)Oc3ccccc3C2=O)n1 1547200766 DVYRGNXZPFZYBH-ACCUITESSA-N 357.366 1.467 30 40 FDEB Cc1c(S(=O)(=O)NC2(c3ccc(C#N)cc3)CCOCC2)cnn1C 599467095 ROQBFBURQSAQNU-UHFFFAOYSA-N 360.439 1.584 30 40 FDEB CCN(CC)CCN(CCC#N)S(=O)(=O)c1cccc2nsnc12 2024071 JNGACNIMRPJJHX-UHFFFAOYSA-N 367.500 1.937 30 40 FDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1 137030821 ZYIVPKUPDXTTBX-MEPBHOGMSA-N 356.444 1.485 30 40 FDEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@H]2c1cccc([N+](=O)[O-])c1 102563239 CFUJJKPIHVSIKF-FMSQNYNMSA-N 358.350 1.851 30 40 FDEB COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1[N+](=O)[O-] 100300065 HGPVHPLBJKBCKV-XSIPMKQZSA-N 367.361 1.990 30 40 FDEB CCC[C@@H]1[C@@H](c2ccc(OC)cc2)C(C#N)(C#N)[C@]2(C#N)C[C@@]1(O)NC2=O 102675023 YLKIZWGGFIUOGY-HBXLWWENSA-N 364.405 1.961 30 40 FDEB Cc1csc(CNC(=O)c2cccc(S(=O)(=O)NCCC#N)c2)n1 12731636 PAIJCRBSDGNJCG-UHFFFAOYSA-N 364.452 1.574 30 40 FDEB CCc1ccc([C@H](CNc2c(C#N)c(=O)n(C)c(=O)n2C)N(C)C)cc1 14159028 BQNNZTBDQADSJU-INIZCTEOSA-N 355.442 1.233 30 40 FDEB N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 6659998 NEIDVMYZTQKEHG-FPYSRQLISA-N 353.400 1.341 30 40 FDEB N/C(COc1ncn(-c2ccccc2)n1)=N\S(=O)(=O)c1ccccc1 15953338 ZADDVDIVLGAXMP-UHFFFAOYSA-N 357.395 1.392 30 40 FDEB COc1ccc(CNC(=O)[C@H](C)O/N=C(/N)Cc2cccnc2)cc1OC 89478758 HVKLQZPKMQWRCM-ZDUSSCGKSA-N 372.425 1.635 30 40 FDEB COC(=O)[C@H](C)Oc1ccccc1C=Nn1c(O)nc2ccccc2c1=O 409352312 BWKJISZJWBOXKP-LBPRGKRZSA-N 367.361 1.925 30 40 FDEB N#Cc1cccc(CN2CCN3C[C@H](OCCN4CCCC4)C[C@H]3C2)c1 96183325 UHYRGYAVSVFMGK-LEWJYISDSA-N 354.498 1.929 30 40 FDEB C=CCN([C@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1ccc(OC)cc1 575426006 KIXYXEOEJBQUII-OAHLLOKOSA-N 359.469 1.449 30 40 FDEB N#Cc1ccc(OCC(=O)NCc2ccc(N3CCOCC3)nc2)cc1 12172346 LHPRBYZCGVUZLV-UHFFFAOYSA-N 352.394 1.485 30 40 FDEB COc1ccc(CCN/C(N)=N\S(=O)(=O)c2ccc(F)cc2)cc1 13116718 UYEIOBDRYBIJKQ-UHFFFAOYSA-N 351.403 1.670 30 40 FDEB CCn1cc(C#N)c(=O)n(CC(=O)N2CCC[C@@H]2c2cccs2)c1=O 21593219 HIWDOXVVICAJCS-CYBMUJFWSA-N 358.423 1.327 30 40 FDEB CCOC(=O)COc1ccccc1C=Nn1c(O)nc2ccccc2c1=O 409361087 QAZKDCGMCNVUDP-UHFFFAOYSA-N 367.361 1.926 30 40 FDEB O=C1CCCC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)c1c([nH]c(=O)[nH]c1=O)N2 18199444 UXEJCMDKKRWXJC-GFCCVEGCSA-N 354.322 1.536 30 40 FDEB CCOP(=O)(OCC)/C(=N/OC(=O)c1ccc(OC)cc1)C(N)=O 4815278 VKCOKPWIRMBQGJ-DTQAZKPQSA-N 358.287 1.917 30 40 FDEB CCOC1(OCC)N=C(N)[C@@]2(C#N)[C@@H](c3ccc(OC)c(OC)c3)[C@@]12C#N 19933202 KNEKXRYDDQMOLY-KBAYOESNSA-N 370.409 1.919 30 40 FDEB COc1ccc(C/C(O)=N/S(=O)(=O)c2cc(C(N)=O)n(C)c2)cc1F 40129940 CUOBBPDZDBVQPO-UHFFFAOYSA-N 369.374 1.160 30 40 FDEB CCOC(=O)CN(CC(=O)N(CCC#N)CCC#N)Cc1ccc(F)cc1 50964357 DQOXPAJKKWRCDY-UHFFFAOYSA-N 374.416 1.847 30 40 FDEB Cc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1 218642255 WULAHSGCNHNZAB-GRDNDAEWSA-N 353.440 1.968 30 40 FDEB CCCCCCN1CNC(=NS(=O)(=O)c2ccc(OC)cc2)NC1 40387160 LRFBXSFXRWXVAR-UHFFFAOYSA-N 354.476 1.730 30 40 FDEB N#Cc1cc(N2CCCN(C3=NS(=O)(=O)c4ccccc43)CC2)ccn1 1888854093 PIYJOTOCHPWDKI-UHFFFAOYSA-N 367.434 1.614 30 40 FDEB COC(=O)c1cc(C#N)c(=O)n(CC(=O)N(CC#N)c2ccccc2)c1 23107653 UTOSTYUHOUPPAL-UHFFFAOYSA-N 350.334 1.063 30 40 FDEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@@H]1c1cccnc1 102491963 RYKXQVPNCLQBJN-HVESIFNPSA-N 366.421 1.850 30 40 FDEB COc1ccc(CCN2CCN(CC(=O)N[C@@](C)(C#N)C3CC3)CC2)cc1 58192953 HUCDDKAZTZXVQW-NRFANRHFSA-N 370.497 1.664 30 40 FDEB N#Cc1cccc(NC(=O)C2CCN(Cc3nnnn3C3CC3)CC2)c1 58245924 ZWLVWIBDKUCHJS-UHFFFAOYSA-N 351.414 1.730 30 40 FDEB CCOC(=O)N1CCN(c2nc(N3CCOCC3)cc(C)c2C#N)CC1 71283285 LJDQRLOEYCTNKR-UHFFFAOYSA-N 359.430 1.377 30 40 FDEB Cc1nc(Nc2ncc(C#N)s2)ccc1C[C@@H]1COCCN(CCO)C1 257277336 NXORZBUEPAQXEP-AWEZNQCLSA-N 373.482 1.945 30 40 FDEB O[C@H]1C=C[C@@H](O)[C@]23O[C@@]12C1(C=C[C@H]3O)Oc2cccc3cccc(c23)O1 253476471 SNMGCHVOXFNCCF-AOHSKODXSA-N 352.342 1.037 30 40 FDEB biogenic,in-vitro N#Cc1cnn(CC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)c1 574639420 MIUMJJSWDAQBCS-HNNXBMFYSA-N 350.444 1.103 30 40 FDEB N#Cc1ccccc1S(=O)(=O)c1ccccc1C(=O)N1CCOCC1 6258497 AWNJUTNPLMRBMT-UHFFFAOYSA-N 356.403 1.863 30 40 FDEB C=CCN1/C(=N\C(=O)Cc2ccc(F)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21 101225067 QVDPCKSXASPOSA-HJUNTIBCSA-N 368.455 1.651 30 40 FDEB CNC(=O)c1c(O)n(/N=C/c2ccccc2)n[n+]1CC(=O)c1ccccc1 33431733 YEACKEYIECCXDR-CIAFOILYSA-O 364.385 1.001 30 40 FDEB CN1/C(=N\C(=O)Cc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@H]21 101319002 GRLJUKYMUZBGBR-UWLOGMJLSA-N 358.872 1.609 30 40 FDEB COCCNC(=O)[C@H]1CC[C@@H](C)N(S(=O)(=O)c2ccccc2C#N)C1 58103940 XMUZSAZDBROBOS-HIFRSBDPSA-N 365.455 1.110 30 40 FDEB O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F)C1CC1 101306103 JVQJDLXUTOWJFS-BREGNPSQSA-N 354.428 1.837 30 40 FDEB C=CCN1CCN(Cc2nnnn2CCc2ccc(OC)c(OC)c2)CC1 20142394 HYFUDQPYHWXXHY-UHFFFAOYSA-N 372.473 1.237 30 40 FDEB CN(C)c1cc(N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)nc(N(C)C)n1 13940288 ZYWOSKXEESUPHY-CAOOACKPSA-N 373.373 1.692 30 40 FDEB COc1cc(Br)cc(/C=N/Nc2nc(=O)c(C)n[nH]2)c1O 7809864 DZCVZYYLHSXZBD-LHHJGKSTSA-N 354.164 1.396 30 40 FDEB Cn1cc(N2CCC[C@H](N3CCN(c4ccc(C#N)cn4)CC3)C2=O)cn1 95961335 PVOXUTPWTLUZIK-KRWDZBQOSA-N 365.441 1.004 30 40 FDEB Cc1cccc(CS(=O)(=O)N2CC[C@@H](Oc3nccnc3C#N)C2)c1 225804980 FIFGZTAVHXWIDX-OAHLLOKOSA-N 358.423 1.640 30 40 FDEB C=CCNC(=O)CC[C@H]1N=C(O)N(CCc2c[nH]c3ccccc23)C1=O 36601871 WNCANTKPXQSBSV-MRXNPFEDSA-N 354.410 1.918 30 40 FDEB biogenic CN(C(=O)c1cccc(-n2cccn2)c1)C1CN(c2nccnc2C#N)C1 1775973222 KLBNHFUTWYLGIW-UHFFFAOYSA-N 359.393 1.495 30 40 FDEB CCCOc1c(Br)cc(/C=N/n2nnnc2N)cc1OC 6138749 BBXNALHLPJHQHC-VIZOYTHASA-N 355.196 1.697 30 40 FDEB C#CCNS(=O)(=O)c1cccc(C(=O)NCc2ccccc2[N+](=O)[O-])c1 53866910 OCFDNQBIDWSHBE-UHFFFAOYSA-N 373.390 1.436 30 40 FDEB COc1ccc(Cl)cc1N1/C(=N\C(C)=O)S[C@H]2CS(=O)(=O)C[C@@H]21 6905188 QGCXLCCVCDGHTB-CMZZYNCISA-N 374.871 1.970 30 40 FDEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)c(F)c1 101314741 YUFJURSGTVMYLD-YXEAAEFPSA-N 372.443 1.382 30 40 FDEB CN1/C(=N\C(=O)Cc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101319007 GRLJUKYMUZBGBR-NZQCTYEBSA-N 358.872 1.609 30 40 FDEB C[C@@H](OC(=O)c1ccc(CNC(N)=O)cc1)C(=O)Nc1ccccc1C#N 25679768 GLBVZPSUMCQFMM-GFCCVEGCSA-N 366.377 1.911 30 40 FDEB CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)cc1 100937502 IDKMHSGMXDZUFH-PUSDIMDNSA-N 354.453 1.707 30 40 FDEB O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2)C1CC1 101309706 JEMRGHJNCSVPJX-DNYAXCICSA-N 354.497 1.682 30 40 FDEB C[C@]1(c2cccc(C#N)c2)NC(=O)N(CC(=O)N2CCCCCC2)C1=O 58209091 PLJUFUFKJNQDFB-LJQANCHMSA-N 354.410 1.728 30 40 FDEB N#C[C@]12C3=C(CCC3)N[C@H](c3ccccc3)[C@@]1(C#N)C(N)=NC21OCCO1 13115983 ILRSUIAVJCZVBG-NEWSRXKRSA-N 361.405 1.860 30 40 FDEB N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F 6658667 GUPZKKGCESETDN-QPEQGOCJSA-N 353.400 1.341 30 40 FDEB N#CC1(NC(=O)COC(=O)c2cccc(-n3cnnn3)c2)CCCCC1 7980599 BPMIFOGCOOLFST-UHFFFAOYSA-N 354.370 1.162 30 40 FDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)[C@@H]2CC=CCC2)CC1 18038997 GUMWFVJOAGFGIM-OAHLLOKOSA-N 359.451 1.747 30 40 FDEB Cc1sc(NC(=O)CN2CCS(=O)(=O)C[C@H]2C2CC2)c(C#N)c1C 514712032 RWIMOIIZNDODEW-AWEZNQCLSA-N 367.496 1.684 30 40 FDEB N#Cc1ncn(CC(=O)N2CCC(N3CCc4cc(F)ccc43)CC2)n1 328677060 LUSRCQHUXMCOKA-UHFFFAOYSA-N 354.389 1.343 30 40 FDEB C=C1CC[C@H]2[C@@](C)(CC[C@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1O 12870988 BOJKULTULYSRAS-UXDJZNFYSA-N 350.455 1.963 30 40 FDEB biogenic,in-vitro C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)[C@@H](O)CO 31539382 UMAIDVARGWSZLM-VDUMFTQRSA-N 360.450 1.558 30 40 FDEB in-vitro N#Cc1cccnc1N1C[C@@H]2CN(S(=O)(=O)Cc3ccccc3)C[C@H]2C1 1888869606 MLTCHUQGIUQOJF-QZTJIDSGSA-N 368.462 1.851 30 40 FDEB CCOC(=O)N1CCC(=NNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 8829614 RXMTZVJNCGMEAO-UHFFFAOYSA-N 370.387 1.481 30 40 FDEB Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(Br)n2CC#N 13805661 ZMLWDZPBYSPHTN-UHFFFAOYSA-N 374.198 1.231 30 40 FDEB C=CCN1C(=O)NC(=O)/C(=C\c2ccc(I)o2)C1=O 4689320 DHLKALAZBKWMKJ-SOFGYWHQSA-N 372.118 1.532 30 40 FDEB N#Cc1ccc(S(=O)(=O)N[C@H]2CCCn3ncnc32)c(C(F)(F)F)c1 97013429 QZZKQDDKIYKNBA-NSHDSACASA-N 371.344 1.982 30 40 FDEB CCC(=O)Nc1nnc(S(=O)(=O)Nc2ccc(CC#N)cc2)s1 223103729 LGMQRUZDZFUGOD-UHFFFAOYSA-N 351.413 1.753 30 40 FDEB CCC1=C(C)C(=O)[C@@]23OC(=O)C[C@H](C)[C@@]4(O2)C(OC)=CC(=O)[C@]4(O)[C@]13C 1772591372 AIPACYGJDNICHW-FLZBEQQCSA-N 362.378 1.194 30 40 FDEB Nc1nnc(/N=C/c2ccc([N+](=O)[O-])o2)n1/N=C\c1ccc([N+](=O)[O-])o1 16430369 NMNADUSEIIWUFS-FDNBCEJMSA-N 360.246 1.496 30 40 FDEB Cc1cc(N2CCOCC2)nc(N2CCN(c3cccnc3C#N)CC2)n1 1889111406 PCZDLXQCXRLKCO-UHFFFAOYSA-N 365.441 1.215 30 40 FDEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(OCC)c1O 100472771 OEPFUXKMTQMCCM-MDWZMJQESA-N 360.366 1.585 30 40 FDEB CS(=O)(=O)c1ccc(-n2nnnc2COc2cccc(C#N)c2)cc1 59925846 QOJJMGXGJGUHMP-UHFFFAOYSA-N 355.379 1.516 30 40 FDEB Cc1csc2nc(CN3CCN(c4cc(C#N)ccn4)CC3)cc(=O)n12 29445294 CSYGIHFOPLXXJM-UHFFFAOYSA-N 366.450 1.653 30 40 FDEB COc1ccc([C@H]2C3=C(CCCC3=O)Nc3c(C(N)=O)cnn32)cc1O 49549676 OWUVDVVXRSJUQZ-INIZCTEOSA-N 354.366 1.718 30 40 FDEB CCN1CCN(c2nc(N3CCCC3)c3c(c2C#N)CCN(C)C3)CC1 5966994 ZOVCPMJSDDNZJW-UHFFFAOYSA-N 354.502 1.683 30 40 FDEB CCOC(=O)c1cc(C#N)c(SCC(=O)NCCCOC)nc1C 8776638 DXIUIPJQZCCKJK-UHFFFAOYSA-N 351.428 1.683 30 40 FDEB C/C(O)=N/S(=O)(=O)c1ccc(CCNC(=O)c2cnc(C)cn2)cc1 77287043 GGMCTFPPRDWMAP-UHFFFAOYSA-N 362.411 1.423 30 40 FDEB in-vitro CCOC1(OCC)N=C(N)[C@@]2(C#N)[C@@H](c3ccc(OC)c(OC)c3)[C@]12C#N 100215374 KNEKXRYDDQMOLY-NXHRZFHOSA-N 370.409 1.919 30 40 FDEB N#Cc1ccnc(N2CC[C@H](COc3ccc4nnc(C5CC5)n4n3)C2)n1 1888890246 QXQYGYFAHWCEFH-LBPRGKRZSA-N 362.397 1.569 30 40 FDEB COc1ccccc1N1/C(=N\C(=O)C2CC2)S[C@H]2CS(=O)(=O)C[C@@H]21 101306937 QGJAZHFBUOXYFR-SPWPSQOPSA-N 366.464 1.707 30 40 FDEB COC(=O)C1=C(C(=O)c2ccco2)[C@@H](c2ccccc2)n2nnnc2N1 10232450 OJSXCILDPUJLJV-CQSZACIVSA-N 351.322 1.591 30 40 FDEB Cc1nc(C#N)c(N2CCN(C(=O)CN3CCCc4ccccc43)CC2)o1 29691921 KCZXNYGWTGKXIU-UHFFFAOYSA-N 365.437 1.956 30 40 FDEB O=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1ccncc1 6345167 CEPTVMAHOYOPEI-UJPSCDQMSA-N 359.389 1.693 30 40 FDEB CC[C@@](C)(C#N)NS(=O)(=O)c1cc(C(=O)OC)ccc1C(=O)OC 95439303 BJZDMKASBDLDDQ-HNNXBMFYSA-N 354.384 1.230 30 40 FDEB O=C(NC/C(O)=N/c1ncn[nH]1)N1CCN(c2cccc(Cl)c2)CC1 72400308 LXZYEFCGQGJLJJ-UHFFFAOYSA-N 363.809 1.578 30 40 FDEB Cc1nc(N(C)S(C)(=O)=O)sc1C(=O)Nc1cccc(C#N)c1 225879517 AWXBMHVRMHEBBC-UHFFFAOYSA-N 350.425 1.971 30 40 FDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)[C@]1(C#N)C(=O)O 242495168 FXRSRHPQFTZITO-WZRBSPASSA-N 358.213 1.944 30 40 FDEB CS(=O)(=O)NCC[C@H]1CN(Cc2ccccc2C#N)Cc2ccnn21 585112332 NEBCZAWMBSOPFT-KRWDZBQOSA-N 359.455 1.251 30 40 FDEB CCOC(=O)[C@@H]1[C@@H](c2ccc(C#N)cc2)NC(=O)N[C@]1(O)C(F)(F)F 35026150 RBTQSNLOAJYGLB-MISXGVKJSA-N 357.288 1.342 30 40 FDEB C#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc1OCC 5006648 VILUWKRVIUPWJR-UKTHLTGXSA-N 358.350 1.163 30 40 FDEB CCCNC(=O)c1n[nH]c2c1C[C@H](CNC(=O)C1(C#N)CCCC1)OC2 1565548053 WUYTZFROGWJQQH-GFCCVEGCSA-N 359.430 1.191 30 40 FDEB C#CCN1CCCC[C@@H]1C(=O)N1CCC(n2nnc3c2CCCC3)CC1 72318923 RVZBUMHQWAGEIK-LJQANCHMSA-N 355.486 1.808 30 40 FDEB CN1CCN(c2ccc(NC(=O)COc3ccc(C#N)cc3)cn2)CC1 12613480 LOOLFTMETSKWGI-UHFFFAOYSA-N 351.410 1.723 30 40 FDEB C[C@]1(c2cccc(C#N)c2)NC(=O)N(CC(=O)NC2(C#N)CCCC2)C1=O 58186010 PENSKOKVFJMKDF-GOSISDBHSA-N 365.393 1.278 30 40 FDEB CC[C@H](C)N(C(=O)COc1ccccc1C#N)[C@@H]1CCS(=O)(=O)C1 4959155 GCBAKUCJDRSGBX-DZGCQCFKSA-N 350.440 1.751 30 40 FDEB C#CCN(C[C@H]1CCCO1)C(=O)NCC[S@@](=O)c1ccccc1F 72294286 KHSKEFABVHRVBK-SHACYNPGSA-N 352.431 1.757 30 40 FDEB CCc1nc(N2C[C@@H]3CN(c4ncccc4C#N)C[C@@H]3C2)nc(O)c1F 1888866632 QIYHUPKYTUFZFS-BETUJISGSA-N 354.389 1.723 30 40 FDEB CC(C)CCn1c(N/N=C\c2cccc(O)c2)nc2c1c(=O)[nH]c(=O)n2C 34379137 ZNSYKYSGMCLFFF-GRSHGNNSSA-N 370.413 1.621 30 40 FDEB COCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCCCC1 2284676 SQKZWDHHMTTWGW-CQSZACIVSA-N 353.426 1.990 30 40 FDEB C#CCN(Cc1ccco1)C(=O)Nc1ccn(CCS(=O)(=O)CC)n1 72292093 GUBDEVHRQOXZDX-UHFFFAOYSA-N 364.427 1.578 30 40 FDEB CC(C)COC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 7813329 MHFYFZQCBBAISS-UHFFFAOYSA-N 351.428 1.657 30 40 FDEB CC(=O)Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cccc1[N+](=O)[O-] 409409803 XFIIJAJVPXDCET-LWWSYDQCSA-N 369.333 1.661 30 40 FDEB C#CCOc1c(Br)cc(/C=C2/NC(=O)N(C)C2=O)cc1OC 409193994 JZSIMTYWUGUTAP-YRNVUSSQSA-N 365.183 1.992 30 40 FDEB CC1=CC(=O)/C(=C\Nc2ccc3c(c2)CCCN3S(C)(=O)=O)C(=O)O1 1547200877 NFVRXJVVPNRHMQ-GXDHUFHOSA-N 362.407 1.724 30 40 FDEB C[C@H](Oc1ccc(C#N)cc1)C(=O)NN1C(=O)NC2(CCCCC2)C1=O 14141990 OKLGEPLGAGIDHE-LBPRGKRZSA-N 356.382 1.611 30 40 FDEB COc1cc([C@H]2[C@]3(C#N)C(OC)(OC)N=C(N)[C@@]23C#N)cc(OC)c1OC 103028006 XHGZCGWXHNUVAM-OIISXLGYSA-N 372.381 1.147 30 40 FDEB Cc1cnc(C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)cn1 104308357 QQYOWYMPWXHVRP-PGMHBOJBSA-N 373.438 1.850 30 40 FDEB Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccncc1)C1=C(N2)c2ccccc2C1=O 12640117 QDUCUBXNXXEYKF-AWEZNQCLSA-N 372.384 1.644 30 40 FDEB Cc1nc(N=C2NCN(CCCN3CCOCC3)CN2)nc2ccccc12 19320352 FKBHOFQBTTXFFI-UHFFFAOYSA-N 369.473 1.058 30 40 FDEB O=c1c(/C=N/C[C@@H]2CCCO2)c(NC[C@H]2CCCO2)nc2ccccn12 96517712 ZTUGGWZYBGRUAF-PCPHIPEDSA-N 356.426 1.883 30 40 FDEB CC1(C)OB([C@H]2CCN(C(=O)N3CCN(C4CC4)[C@H](C#N)C3)C2)OC1(C)C 1776007528 JRFRHDQUAKKKLK-GOEBONIOSA-N 374.294 1.947 30 40 FDEB C=C1C(=O)O[C@@H]2[C@H](OC(=O)C=C(C)C)C(C)=C3C(=O)C=C(C)[C@@H]3[C@@H](O)[C@@H]12 35458499 SNZHVLUQMJWWPN-IJCBKZNRSA-N 358.390 1.798 30 40 FDEB biogenic,in-vitro COc1cc([C@H]2C(C(C)=O)=C(O)C(=O)N2CC(OC)OC)ccc1O 813465 AQDMYARUJZMCBT-HNNXBMFYSA-N 351.355 1.304 30 40 FDEB C#CCN([C@H]1CCc2ccccc21)S(=O)(=O)c1cc(C(=O)NC)n(C)c1 58229155 XVVJVMAOXJIXRC-KRWDZBQOSA-N 371.462 1.696 30 40 FDEB N#Cc1cccc(C(=O)N2CC3(C2)[C@@H](COCC2CC2)CCS3(=O)=O)c1 306126733 FDQGHXIQWDKGJC-QGZVFWFLSA-N 374.462 1.614 30 40 FDEB N#Cc1ccc(N2CCN([C@@H]3CCCN(CC(F)(F)F)C3=O)CC2)nc1 95972330 QKHNRMONWMSSBR-CQSZACIVSA-N 367.375 1.629 30 40 FDEB COc1cc(/C=N/Nc2nncn2N)cc(Br)c1OC(C)=O 33645223 PDCGPXFYGIOPFG-PJQLUOCWSA-N 369.179 1.134 30 40 FDEB N#CCCN1CCN([C@H](C(=O)O)c2cn(CC(=O)O)c3ccccc23)CC1 36358720 ORIRKHODBVRDSW-SFHVURJKSA-N 370.409 1.383 30 40 FDEB C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N[C@H]1CCCC[C@H]1C#N 598075803 DSGZWZIKPUIFMI-OBJOEFQTSA-N 353.419 1.691 30 40 FDEB N#Cc1c2n(c(=O)n(CC(=O)N(C3=CCCCC3)C3CC3)c1=O)CCC2 7470674 IJTVHTGILQBQTJ-UHFFFAOYSA-N 354.410 1.277 30 40 FDEB CSc1nccc(N2CCN(c3nc4c(cc3C#N)COCC4)CC2)n1 1888859370 YLLZJQWRDRVZOC-UHFFFAOYSA-N 368.466 1.864 30 40 FDEB N#Cc1ccc(N2CCC(N3CC(=O)N(CC(F)(F)F)C3=O)CC2)cn1 2298041246 BRCYPHBRUSGXBY-UHFFFAOYSA-N 367.331 1.749 30 40 FDEB C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=Cc3cc(OC)ccc3N1[C@H]2C(C)=O 248381794 VBKZIUNJDQWOPM-OWSLCNJRSA-N 352.390 1.655 30 40 FDEB Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccco2)c(C)n1 20713633 QWQPQLRQBABZML-INIZCTEOSA-N 370.409 1.826 30 40 FDEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@H]2c1ccc(O)c(OC)c1 102014239 FGKBLERAPKPTHT-QEKSWQHZSA-N 359.378 1.657 30 40 FDEB Cc1cccc(N2/C(=N\C(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1C 101310713 KQLXZHSPHKYWGZ-GGNAOWBESA-N 363.464 1.819 30 40 FDEB C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\CO)C[C@@H](OC(=O)C(C)C)[C@@H]12 102868913 IAKJNLGPQQXWAV-KFXBQEBSSA-N 350.411 1.673 30 40 FDEB CCn1cc(C#N)c(=O)n(C[C@@H](O)COCc2ccc(Cl)cc2)c1=O 28919852 WUQGEXOHLOCJAA-OAHLLOKOSA-N 363.801 1.133 30 40 FDEB C#CCOc1nc2c(c(=O)n(Cc3ccccc3Cl)c(=O)n2C)n1C 13512718 SSZFCVUHTQLNJL-UHFFFAOYSA-N 358.785 1.147 30 40 FDEB CCOc1ccc(N2/C(=N/C(C)=O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 5489887 GSUYXYRJAHRDNT-FEFBVGIVSA-N 354.453 1.707 30 40 FDEB C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)c1ccc2c(n1)CCCC2 89938624 RQPRGCXEBQRXOJ-CQSZACIVSA-N 362.437 1.973 30 40 FDEB C=CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(OC)ccc2OC)C1 5008457 HRAKKSGDWNRRDM-ZDUSSCGKSA-N 368.455 1.407 30 40 FDEB COC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(C#N)cc1 7213169 NCFBSBHMVWPGNV-QGZVFWFLSA-N 356.403 1.847 30 40 FDEB CNC(=O)C1(Nc2ccnn2C)CCN(Cc2ccccc2C#N)CC1 2055771543 GOCBFXVWAIDXMF-UHFFFAOYSA-N 352.442 1.484 30 40 FDEB Cc1c(C(=O)N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)cnn1C 40080515 QIXZIJMZWIDVMP-UHFFFAOYSA-N 366.381 1.811 30 40 FDEB CCCCNC(=O)CN1CCN(C(=O)NCc2cccc(C#N)c2)CC1 58210684 VIDZSQKTIMJQPO-UHFFFAOYSA-N 357.458 1.302 30 40 FDEB C/N=C1\S[C@@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)C(=O)N1C 5156990 BCECWPRUPUESQP-ICFTUWFRSA-N 352.372 1.492 30 40 FDEB CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NC2(C#N)CCCC2)c1C 4549887 DRPGMDGJQSUZMW-UHFFFAOYSA-N 361.398 1.918 30 40 FDEB C/C(=N\N=C\c1ccc2c(c1)OCO2)c1nnn(-c2nonc2N)c1C 8404388 MYCDKNXIYPROFE-YOULQHNQSA-N 354.330 1.113 30 40 FDEB N#Cc1cccc(C(=O)N2CC3(C2)[C@H](COCC2CC2)CCS3(=O)=O)c1 306126732 FDQGHXIQWDKGJC-KRWDZBQOSA-N 374.462 1.614 30 40 FDEB Cc1cccn2c(=O)cc(CN3CCN(c4cc(C#N)ccn4)CC3)nc12 24766556 DOVZHSWDWXZRKW-UHFFFAOYSA-N 360.421 1.592 30 40 FDEB N#Cc1ccc(N2C[C@H]3CN(S(=O)(=O)c4ccccc4F)C[C@@H]3C2)nc1 1888890064 HYGCHKXQOUXRFC-GJZGRUSLSA-N 372.425 1.849 30 40 FDEB CN1C[C@H](c2ccccc2)[C@]2(CN(C(=O)C3(C#N)CCCC3)CCO2)C1=O 1565548842 KVXDEKWDFUZZCI-DYESRHJHSA-N 367.449 1.924 30 40 FDEB C[C@H](O/N=C(/N)Cn1cccn1)C(=O)Nc1cccc(Br)c1 78808789 DPUAPZZUKBFOSF-JTQLQIEISA-N 366.219 1.962 30 40 FDEB CC(C)[C@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccc2c(c1)OCCO2 12755747 HOFADUFEKSRRFS-INIZCTEOSA-N 370.409 1.536 30 40 FDEB O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1)C1CC1 101314214 IOHMKOAQXSLQSY-GGNAOWBESA-N 368.455 1.833 30 40 FDEB CN1CCN(c2oc(CN3C(=O)c4ccccc4C3=O)nc2C#N)CC1 8867300 CNNXBBVOOMJNGY-UHFFFAOYSA-N 351.366 1.094 30 40 FDEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F)C1CC1 5269302 JVQJDLXUTOWJFS-OJVXUPTESA-N 354.428 1.837 30 40 FDEB CC1=CC(=O)/C(=C\Nc2ccc(N3CCCCS3(=O)=O)cc2)C(=O)O1 1547200733 AXYIJXFOIBTLCA-RVDMUPIBSA-N 362.407 1.942 30 40 FDEB CC(=O)Oc1cccc2c1C(=O)[C@@H]1C[C@H](O)[C@@]3(C=O)OC(C)(C)O[C@@]2(C)[C@H]13 5028839 TYDYLQAMRTUXFG-BDVDQNEXSA-N 374.389 1.741 30 40 FDEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])c(O)cc1O)C31CC1 19202555 RFANXZJDXURZHL-ZQZLKBNMSA-N 369.333 1.537 30 40 FDEB CCN=c1cc(C)nc(N2CCN(c3nc4sccn4c3C#N)CC2)[nH]1 2086889436 YCTFTOJATQZENK-UHFFFAOYSA-N 368.470 1.546 30 40 FDEB C=CCN1/C(=N/C(=O)Cc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 5203762 KMOKRDQEJFRCCY-HJPHCXOUSA-N 350.465 1.512 30 40 FDEB CC1=C(C(N)=O)[C@@H](c2ccc(C#N)cc2)N2NC(c3ccccc3)=NC2=N1 956665 JWTTXDNUXZXOBS-QGZVFWFLSA-N 356.389 1.995 30 40 FDEB CCCCn1c(=O)[nH]c(O)c(C(=O)/C=C/c2ccc3c(c2)OCO3)c1=O 101262987 XIRFHCGRCJFGBA-GQCTYLIASA-N 358.350 1.667 30 40 FDEB C#CCOc1ccc([N+](=O)[O-])cc1/C=N/N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 250682675 ZDLRYLKOHHEWFW-BZPRTPENSA-N 365.345 1.748 30 40 FDEB N#CCCN(CCOC(=O)N[C@H]1CCS(=O)(=O)C1)c1ccccc1 255188835 LYAOZILGGKIYQA-AWEZNQCLSA-N 351.428 1.320 30 40 FDEB Cc1c(C(=O)N2CCc3[nH]c(=O)c(C#N)cc3C2)cnn1-c1ccccc1 225683138 WQMHKAMHGVDYST-UHFFFAOYSA-N 359.389 1.939 30 40 FDEB COC(=O)c1ccc([C@@H]2c3cnn(C(C)C)c3NC(=O)[C@H]2[N+](=O)[O-])cc1 100254784 VLWLYMRUWOVZSN-KGLIPLIRSA-N 358.354 1.980 30 40 FDEB CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 101314312 LUQREBQLVFNELA-BREGNPSQSA-N 356.444 1.833 30 40 FDEB C=CCN1C(SCc2ccc(OC)cc2)=N[C@@H]2CS(=O)(=O)C[C@@H]21 11999328 QHIHTNNZQBRGLD-CABCVRRESA-N 352.481 1.952 30 40 FDEB C[C@]12C[C@@H]3O[C@@]34[C@@H](CCC3=CC(=O)C=C[C@@]34C)[C@@H]1CC[C@]2(O)C(=O)CO 118916429 WQMGIEOKPKMWEY-FPFZBJALSA-N 358.434 1.718 30 40 FDEB N#CCCN(C(=O)CN1C(=O)NC2(CCCC2)C1=O)c1ccccc1F 3300543 OTETUZJUYSPQDR-UHFFFAOYSA-N 358.373 1.937 30 40 FDEB COc1ccc(OC[C@@H](O)CN2CCN(c3ncccc3C#N)CC2)cc1 71283679 AVCMUCNTFFJJNR-KRWDZBQOSA-N 368.437 1.524 30 40 FDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C2CCCCC2)CC1 6600870 MPEKZJJXCXEOIA-UHFFFAOYSA-N 361.467 1.971 30 40 FDEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1)C1CC1 15894488 VCUDEALMQYNRQN-OJVXUPTESA-N 354.428 1.837 30 40 FDEB C[C@@H](Oc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)C(=O)O 409404094 KEEKVXSQMHTEPX-BEYOIGNWSA-N 354.362 1.680 30 40 FDEB C=CCNC(=S)N1CCNC(=O)[C@H]1CC(=O)Nc1cccc(Cl)c1 10434150 QBBHVEMOHMCKOC-CYBMUJFWSA-N 366.874 1.530 30 40 FDEB CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 5321532 LUQREBQLVFNELA-OVJMFRMASA-N 356.444 1.833 30 40 FDEB C[C@@H]1CN(S(=O)(=O)CCNc2ccc([N+](=O)[O-])cc2C#N)C[C@@H](C)O1 40091245 SFFJAERJFXVOHL-VXGBXAGGSA-N 368.415 1.317 30 40 FDEB C=CCN(C(=O)c1ccc(-n2nccc2C)cc1)[C@H]1CCS(=O)(=O)C1 58266441 QIAWSTOFHWKADM-KRWDZBQOSA-N 359.451 1.996 30 40 FDEB CC(=O)Nc1ccc2n(c1)c1ccccc1[n+]2CC(=O)N1CCOCC1 4661749 QSNFFHPAYHYYDC-UHFFFAOYSA-O 353.402 1.197 30 40 FDEB CC(C)C(=O)NC[C@@H]1CC2(CCN(c3ccc([N+](=O)[O-])c(C#N)n3)CC2)O1 306124172 BIFUWVSFHIMRGY-ZDUSSCGKSA-N 373.413 1.762 30 40 FDEB C=C1CC[C@H]2[C@@](C)(CC[C@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1\C(=O)OC[C@H]1O 48016692 BOJKULTULYSRAS-PZWUKXGISA-N 350.455 1.963 30 40 FDEB biogenic,in-vitro CN1C(=O)CC[C@@H](NC(=O)NCc2ccc(C#N)s2)[C@@H]1c1ccnn1C 591724014 BFBSJFQJLFTMLL-CZUORRHYSA-N 372.454 1.515 30 40 FDEB C=CCN1C(=O)[C@@H]2[C@@H](C(C)=O)N3c4ccc(OC)cc4C=C[C@H]3[C@@H]2C1=O 248381796 VBKZIUNJDQWOPM-XLAORIBOSA-N 352.390 1.655 30 40 FDEB O=S(=O)(N=C1NCN(CCc2cccs2)CN1)c1ccccc1 22607920 AAUDAAZHUUUVRZ-UHFFFAOYSA-N 350.469 1.445 30 40 FDEB CC(=O)NCc1ccc(S(=O)(=O)N/N=C/c2ccc(N(C)C)cc2)cc1 3097822 CFXFNQBMFDHZON-DEDYPNTBSA-N 374.466 1.701 30 40 FDEB CS[C@H]1C(C(=O)C(F)(F)F)=C(CC(=O)O)C(=O)N1C[C@H]1CCCO1 62716406 VIMZLNMUGPOZJN-UHLUBPPHSA-N 367.345 1.599 30 40 FDEB C[C@@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 22116629 VHRSUDSXCMQTMA-DZDRLISQSA-N 374.477 1.804 30 40 FDEB in-vitro CC1CCC2(CC1)NC(=O)N(NC(=O)COc1cccc(C#N)c1)C2=O 24710050 SWWSOXSATGATSF-UHFFFAOYSA-N 356.382 1.469 30 40 FDEB CCOCCCn1c(=C(C#N)C#N)s/c(=C/c2ccc(C)s2)c1=O 9154816 IRSFLZWFUHOGNO-OQLLNIDSSA-N 359.476 1.733 30 40 FDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2 5396647 ASVKPASSMFFZKC-BQEFIRIJSA-N 368.436 1.032 30 40 FDEB CNS(=O)(=O)Cc1ccccc1CNC(=O)/C=C/c1ccccc1C#N 14250015 YMPMPPVQIPIQBX-ZHACJKMWSA-N 369.446 1.937 30 40 FDEB CCOC(=O)c1nc[nH]c1N/N=C(/C#N)C(=O)Nc1ccc(OCC)cc1 5799634 NZTPEEOMQTZWMH-XKZIYDEJSA-N 370.369 1.915 30 40 FDEB COCC/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(OC)c(OC)c2)S1 7786888 LUNLJSUBVDUNPB-CYBMUJFWSA-N 367.427 1.266 30 40 FDEB CCCS(=O)(=O)N1CC[C@@]2(C[C@H](Nc3cccc(C#N)n3)CO2)C1 96219286 DUIFZDBFSLEKEX-GOEBONIOSA-N 350.444 1.338 30 40 FDEB CCc1nnc(N/N=C\c2cc3c(cc2Br)OCO3)n1N 33155000 XKIFWDNFIXOCRU-WCSRMQSCSA-N 353.180 1.492 30 40 FDEB O[C@H]1C=C[C@@H](O)[C@]23O[C@]12[C@H](O)C=CC31Oc2cccc3cccc(c23)O1 35458081 SNMGCHVOXFNCCF-OIUNUZSUSA-N 352.342 1.037 30 40 FDEB biogenic,in-vitro CO[C@H]1C[C@@H](CN2CCCC2)N(c2ncnc3c2cnn3CCC#N)C1 585814396 KBJHOJBWEBJPAM-GJZGRUSLSA-N 355.446 1.429 30 40 FDEB CS(=O)(=O)OC[C@@H](OS(C)(=O)=O)c1ccc(Cl)cc1Cl 585665906 BEOWSEKJTJGQCR-SNVBAGLBSA-N 363.240 1.987 30 40 FDEB N#CC1(C(=O)N2CCOC[C@@]3(C[C@@H](Cn4ccnc4)CO3)C2)CCCC1 1565544429 KNNTWOKZZQLVCF-QFBILLFUSA-N 358.442 1.601 30 40 FDEB CCOC(=O)[C@@H](C(C)=O)/C(=N\Nc1ccccc1[N+](=O)[O-])NC(C)=O 100998773 POMPJOMKUNLLRP-ZDUSSCGKSA-N 350.331 1.225 30 40 FDEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C)ccc1C 101313010 SZMCGZJBTBXJJA-QLXQBBHQSA-N 368.480 1.551 30 40 FDEB N#Cc1ccccc1S(=O)(=O)Nc1ccc(CS(N)(=O)=O)cc1 12741004 UPRXGPYQKPTATO-UHFFFAOYSA-N 351.409 1.148 30 40 FDEB CC(C)(C)NC(=O)[C@@H](C#N)c1nnc(N2CCOCC2)n1-c1ccccc1 95455122 SYYXYRUEXMQTGO-HNNXBMFYSA-N 368.441 1.626 30 40 FDEB C=CCNC(=O)NC(=O)CN1CCN(Cc2ccc(F)cc2Cl)CC1 32913832 IQWGJGPGCPLAIJ-UHFFFAOYSA-N 368.840 1.609 30 40 FDEB CCOC(=O)[C@]1(C#N)[C@@H](S(=O)(=O)CC)[C@@H]1c1ccc2c(c1)OCO2 218140758 BRKKZVFDQBLZKY-DZKIICNBSA-N 351.380 1.389 30 40 FDEB N#CC1(NC(=O)COC(=O)C2=NN(c3ccccc3)C(=O)CC2)CCCC1 49625189 ATNKMFPGVXBQMT-UHFFFAOYSA-N 368.393 1.665 30 40 FDEB COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl 5244656 QVYGNFAJEGVHKV-LQTLPLJTSA-N 374.871 1.588 30 40 FDEB CCc1nc(N2C[C@@H]3CN(c4ccc(C#N)cn4)C[C@H]3C2)nc(O)c1F 1888866622 JGEZFQKNYMXRFG-STQMWFEESA-N 354.389 1.723 30 40 FDEB C=CCO[C@H]1CCN(C(=O)CCS(C)(=O)=O)[C@H]1Cc1ccccc1 2055718099 LJOBENSIABFKRW-IRXDYDNUSA-N 351.468 1.836 30 40 FDEB CN1N=C(C(=O)/C=C2/NCCc3cc4c(cc32)OCCCO4)CCC1=O 100946626 OKMWXOBMOXMKRU-RVDMUPIBSA-N 355.394 1.512 30 40 FDEB C=CCOc1ccc(/C=C/C(=O)N2CCC(NS(C)(=O)=O)CC2)cc1 40025547 KUKWHLIWUFJDII-RMKNXTFCSA-N 364.467 1.805 30 40 FDEB CC(C)[C@H](C(=O)NCCNc1ncccc1C#N)N1C[C@@H](C)O[C@H](C)C1 106530362 DNYYNDYBCXHCNT-BFYDXBDKSA-N 359.474 1.615 30 40 FDEB N#CCCNC(=O)COC(=O)c1nccnc1-c1nc2ccccc2s1 19233920 YUSHRRUFMLGNHL-UHFFFAOYSA-N 367.390 1.940 30 40 FDEB C=CCN1C(=O)C(=O)N(CC(=O)c2cc(C)n(CCCOC)c2C)C1=O 6553558 IJOGOAMIIOQLBX-UHFFFAOYSA-N 361.398 1.301 30 40 FDEB O=C(O)CNC(=O)COc1ccc2c(c1)O/C(=C\c1cccs1)C2=O 6659663 NVYZMOUNLDAJAB-AUWJEWJLSA-N 359.359 1.944 30 40 FDEB NC(=O)COc1c(Br)cc(Br)cc1/C=N\O 409255850 LJWZNMUEBYRANJ-DXNYSGJVSA-N 351.982 1.884 30 40 FDEB Cc1ccccc1[C@H]1C[C@@H](O)[C@@H](O)[C@@H]1NS(=O)(=O)c1ccc(C#N)cc1 72321855 YEHILDDEGPNFKY-NCXUSEDFSA-N 372.446 1.423 30 40 FDEB biogenic,in-vitro C=CCN1C[C@@H]2CN(C(=O)NCc3cccnc3)CCC[C@]2(C(=O)O)C1 96092150 AZOFEMPAMFTXLK-APWZRJJASA-N 358.442 1.576 30 40 FDEB Nc1nnc(/N=C/c2ccc([N+](=O)[O-])o2)n1N=Cc1ccc([N+](=O)[O-])o1 257345280 NMNADUSEIIWUFS-OTGPQZNGSA-N 360.246 1.496 30 40 FDEB COc1ccc(Cl)cc1NC(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O 31456104 VVQGJGGHYILTBV-UHFFFAOYSA-N 374.784 1.517 30 40 FDEB COC[C@@H](C)C(=O)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 103635167 NJJJZDDXOYRTAV-MRVPVSSYSA-N 350.318 1.664 30 40 FDEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)c(C)c1 101318233 HJRCYALKKHVFFV-BKJYESAMSA-N 368.480 1.551 30 40 FDEB C=CCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N(CC)CC)cc12 27636243 HWOUSPJTLSAGSY-UHFFFAOYSA-N 363.439 1.474 30 40 FDEB CCC1(CC)Cc2ccccc2C2=C(C(=O)N3CCOCC3)C(=O)C(=O)N21 2192437 FWYWWHJQQXUGBF-UHFFFAOYSA-N 368.433 1.783 30 40 FDEB COc1ccc(N2/C(=N\C(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 101318767 JHYWYBHVLPOSFT-BLCHQYFCSA-N 365.436 1.210 30 40 FDEB N#Cc1c(N2CCCN(CC(F)(F)F)CC2)cccc1S(N)(=O)=O 97166118 KWMXDVCVAQFOEB-UHFFFAOYSA-N 362.377 1.280 30 40 FDEB CCCCn1nc(C(=O)O[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)ccc1=O 39572109 BDGPGVGRPZOLDR-UGSOOPFHSA-N 362.430 1.643 30 40 FDEB COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F 5246232 KAWTYVSCCSGSEX-DDVQTAGUSA-N 358.416 1.074 30 40 FDEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)NN1C(=O)NC2(CCCCC2)C1=O 14141989 OKLGEPLGAGIDHE-GFCCVEGCSA-N 356.382 1.611 30 40 FDEB C=CCN1C(=O)N=C(O)/C(=C2\C[C@H](c3ccc4c(c3)OCO4)NN2)C1=O 16972701 YKIDQVAQNALUTO-RLZNRLDCSA-N 356.338 1.313 30 40 FDEB N#Cc1ccnc(OC[C@@H]2CCCN(CC3CCS(=O)(=O)CC3)C2)c1 1776000507 LMYJFEWDHPXOLY-QGZVFWFLSA-N 363.483 1.869 30 40 FDEB Cc1noc(C)c1C/C(O)=N/S(=O)(=O)c1ccc2c(c1)OCCO2 48461719 JPQZAFFNIQNHKX-UHFFFAOYSA-N 352.368 1.951 30 40 FDEB N#Cc1nccnc1O[C@H]1CCCN(C(=O)c2cnc3ccccc3n2)C1 225483364 DUXXNSVLISDCLF-ZDUSSCGKSA-N 360.377 1.975 30 40 FDEB 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@]1(O)C(=O)CO 118919488 WNYLPFCKNQAAMB-SAQGMGIWSA-N 374.477 1.804 30 40 FDEB COc1ccc(OCc2nc(C#N)c(NCCN3CCOCC3)o2)cc1 19973727 ZPAPURFYBSTTOW-UHFFFAOYSA-N 358.398 1.878 30 40 FDEB C/N=C1\S[C@@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)C(=O)N1C 12539380 REJQZHOOWJQNEB-ICFTUWFRSA-N 352.372 1.492 30 40 FDEB C=CCN1C(=O)[C@@H]2[C@@H]3C=Cc4cc(OC)ccc4N3[C@H](C(C)=O)[C@@H]2C1=O 35385084 VBKZIUNJDQWOPM-BSDSXHPESA-N 352.390 1.655 30 40 FDEB O=C1C[C@H](/C(O)=N/c2nc(-c3ccccn3)n[nH]2)CN1CC(F)(F)F 48237637 ANWJGDLMRNTMMY-QMMMGPOBSA-N 354.292 1.866 30 40 FDEB C=CCN(CC=C)C(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 3429365 AZFYUIZZQCQWRR-UHFFFAOYSA-N 372.830 1.345 30 40 FDEB N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 6659992 NEIDVMYZTQKEHG-PDXPXHEVSA-N 353.400 1.341 30 40 FDEB C#CCN(C)Cc1nc(C2(O)CCN(C3CCN(C)CC3)CC2)cs1 225469769 FBMYQHYRCWJRRR-UHFFFAOYSA-N 362.543 1.586 30 40 FDEB biogenic,in-vitro C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCC(N(C)S(C)(=O)=O)CC1 58215045 QPCUZBQWUJXFKM-ZDUSSCGKSA-N 365.455 1.208 30 40 FDEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1O)[C@@H]1C=C[C@@H]2C12CC2 100483253 AQLAKXNZQADAAK-HCDOKEMZSA-N 353.334 1.832 30 40 FDEB COc1ccccc1C(=O)N[C@@H](CCSC)C(=O)/N=C1/NCCS1 36724626 GTGGZPKGZXORCY-LBPRGKRZSA-N 367.496 1.766 30 40 FDEB CN(CCC#N)C(=O)Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O 3329597 WPEUTTLETXQCJP-UHFFFAOYSA-N 354.345 1.093 30 40 FDEB Cn1cc(N2CCC[C@@H](N3CCN(c4ncccc4C#N)CC3)C2=O)cn1 95401414 ILMXZUMYKOVOGF-QGZVFWFLSA-N 365.441 1.004 30 40 FDEB CC1(C)OB([C@H]2CCN(C(=O)N[C@H]3CCCCNC3=O)C2)OC1(C)C 1776007600 OKGOQRCELQCPBM-STQMWFEESA-N 351.256 1.533 30 40 FDEB COc1ccc(N2/C(=N/C(C)=O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OC 101187017 STRNNXPMPVMXTL-YGECLUPKSA-N 370.452 1.325 30 40 FDEB CN(C)S(=O)(=O)c1ccc(NC(=O)COc2ccccc2C#N)cc1 2619632 WCPIIZBYYLITGA-UHFFFAOYSA-N 359.407 1.826 30 40 FDEB O=C(O)C[C@@H]1C(=O)N2CCNC2=C1C(=O)c1ccc(Br)cc1 103594175 MSBIMCGWXVMGCG-JTQLQIEISA-N 365.183 1.380 30 40 FDEB COc1cc(C#N)ccc1OCCCC(=O)N1CCN(C(=O)C2CC2)CC1 36392950 QMCJCMNKVQCSTR-UHFFFAOYSA-N 371.437 1.807 30 40 FDEB CCOC(=O)c1[nH]c(C)c(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)c1C 21493527 MAZITCAHAJGPLT-UHFFFAOYSA-N 356.382 1.736 30 40 FDEB Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc(F)c1)C1=C(CCCC1=O)N2 4318779 SXKUIKWHCMYMNL-AWEZNQCLSA-N 355.369 1.788 30 40 FDEB COC(=O)c1ccc(O)c(/C=N/N(C)C2=NS(=O)(=O)c3ccccc32)c1 4705161 SIXDQUQUJPMYOF-VCHYOVAHSA-N 373.390 1.594 30 40 FDEB N#Cc1ccc(OCC(=O)N2CCN(c3ncccn3)CC2)c(Cl)c1 7857760 BERJGNRVYAUJHA-UHFFFAOYSA-N 357.801 1.729 30 40 FDEB COc1ccc(S(=O)(=O)Oc2ccc(/C=N/NC(N)=S)cc2)cc1 408921403 ASOCOCHJZHFBAJ-LICLKQGHSA-N 365.436 1.630 30 40 FDEB O=C(NC[N+]12CCO[B-]1(c1cccc(Cl)c1)OCC2)c1ccccc1O 195792758 NMXWMLBQWNMCAE-UHFFFAOYSA-N 374.633 1.456 30 40 FDEB CC(=O)[C@H]1CC[C@@]23O[C@@]24CC[C@@H]2C[C@H](O)CC[C@@]2(C)[C@@H]4[C@@H](O)[C@H](O)[C@@]13C 1077996502 FWXVLSDGEDMLQU-UYLIPJATSA-N 364.482 1.812 30 40 FDEB biogenic Cn1cncc1CN1CCO[C@]2(CCCN(c3cccc(C#N)n3)C2)C1 96226430 TZKXVDUFZJFXHM-LJQANCHMSA-N 352.442 1.558 30 40 FDEB O=C1CCCC2=C1[C@@H](c1ccccc1[N+](=O)[O-])c1c([nH]c(=O)[nH]c1=O)N2 951789 YJSDPFARTUKFMV-GFCCVEGCSA-N 354.322 1.536 30 40 FDEB C=CCn1c(=O)c2c(nc3n2CCN3c2ccc(Cl)cc2)n(C)c1=O 3015656 JMVCAAVXAIHFEL-UHFFFAOYSA-N 357.801 1.888 30 40 FDEB CO[C@H]1O[C@H]2C[C@H](c3ccccc3)O[C@@H]2[C@H](OS(C)(=O)=O)[C@H]1N=[N+]=[N-] 6126678 MUSCQDNHHLDDOY-DXUDUQDWSA-N 369.399 1.912 30 40 FDEB N#Cc1c2n(c(=O)n(Cc3noc(-c4ccc(Cl)cc4)n3)c1=O)CCC2 57963670 RBIKWIIOXXKIES-UHFFFAOYSA-N 369.768 1.580 30 40 FDEB Cn1c(NCCCc2nc3ccccc3s2)c(C#N)c(=O)n(C)c1=O 12600005 JPGJOYYJYJWCIM-UHFFFAOYSA-N 355.423 1.610 30 40 FDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl 100937408 HTPSJVGUTKSDNQ-KEIDQJNISA-N 358.872 1.957 30 40 FDEB C=CCN1C(=O)[C@H](C(=O)N2CCOCC2)[C@@H]2C[C@@]1(C)Oc1ccccc12 4029504 DGPRBILWCFOGOL-OXFYSEKESA-N 356.422 1.772 30 40 FDEB biogenic N#Cc1ccc(CN2CCC[C@](O)(CC(N)=O)C2)c(Br)c1 591644296 IFXNLJZKMMWJCO-HNNXBMFYSA-N 352.232 1.523 30 40 FDEB O=C1CCCC2=C1[C@@H](c1ccc3c(c1)OCO3)c1c([nH]c(=O)[nH]c1=O)N2 921385 YHMUEOQIHAUSER-CYBMUJFWSA-N 353.334 1.356 30 40 FDEB N#Cc1ccc(CC(=O)N2CCc3ncnc(-c4cncnc4)c3C2)cc1 1565556446 INALWULXHWBJQM-UHFFFAOYSA-N 356.389 1.933 30 40 FDEB C=CCN1/C(=N/C(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 5307100 QVDPCKSXASPOSA-AYGAQVIVSA-N 368.455 1.651 30 40 FDEB CCOC(=O)/C(=N/Nc1ccccc1Cl)N[C@H]1CCS(=O)(=O)C1 17859905 VPZBALNYMBHWST-JTQLQIEISA-N 359.835 1.405 30 40 FDEB N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 101317313 WQXHAVTUEONYMW-LWPKIGSASA-N 369.855 1.855 30 40 FDEB CN(CCC#N)C(=O)COC(=O)[C@@H](NC(=O)c1ccco1)c1ccccc1 27494944 VDXGKOZTICPURZ-KRWDZBQOSA-N 369.377 1.666 30 40 FDEB C=CCn1c(O)nc(O)c([C@H]2NCCc3cc(OC)c(OC)cc32)c1=O 8770428 ZKUFCGBIWZWDIS-HNNXBMFYSA-N 359.382 1.093 30 40 FDEB biogenic CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@H]1[C@H](O)[C@H](OC(C)=O)[C@]2(C)[C@]12CO2 36532609 AUGQEEXBDZWUJY-OHNZXXHYSA-N 366.410 1.125 30 40 FDEB in-vitro CC(C)C[C@@H]1C[C@H](N/C(O)=N/C[C@@H]2CCN(S(C)(=O)=O)C2)CCO1 329493396 UHDBJEPMBHHTAQ-RRFJBIMHSA-N 361.508 1.365 30 40 FDEB COc1ccc(CCC(=O)N2CC[C@@H](Oc3nccnc3C#N)C2)cc1 225799804 CTZMWTOBDKBTJC-MRXNPFEDSA-N 352.394 1.969 30 40 FDEB C[C@H](NC(=O)CNc1ccc(C#N)cc1)[C@@H](C)C(=O)Nc1ncccc1O 590368281 WNRLNXFNIRHNRU-OLZOCXBDSA-N 367.409 1.850 30 40 FDEB CCOC(=O)c1cc(C#N)c(SCC(=O)NC[C@@H]2CCCO2)nc1C 7149917 GVNKHFMHCXMCDC-ZDUSSCGKSA-N 363.439 1.826 30 40 FDEB COc1ccc([C@H]2C3=C(CCCC3=O)Nc3nnnn32)c(OC)c1OC 18196030 XBAMHGWBXIBCML-AWEZNQCLSA-N 357.370 1.721 30 40 FDEB COc1ccc(CN2C(=O)/C(=N\NC(N)=S)c3ccccc32)cc1OC 46085101 QZXDPUTTXWKHIB-SILNSSARSA-N 370.434 1.788 30 40 FDEB C[C@H](/N=C(/O)[C@@H]1CCC(=O)N(C)[C@@H]1c1cnn(C)c1)C1=CCN(C)CC1 329286178 GUFDLFQXUUJDHF-FDQGKXFDSA-N 359.474 1.937 30 40 FDEB C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1ccc(C#N)cc1 4192772 UWAPMDVHUGEKNK-AWEZNQCLSA-N 364.361 1.495 30 40 FDEB CO[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H]1OS(=O)(=O)c1ccc(C)cc1 4899987 URWZBFIYYDNGAJ-TUVASFSCSA-N 358.412 1.592 30 40 FDEB CC[C@@H](C(=O)c1ccccc1)[C@]1(C(=O)OC)N=C(S)NC(=O)[C@H]1C#N 6001562 XJWNYYSLGXQPCF-JKDFXYPNSA-N 359.407 1.363 30 40 FDEB CC(C)[C@H](C(=O)NCCNc1ncccc1C#N)N1C[C@H](C)O[C@H](C)C1 106530364 DNYYNDYBCXHCNT-HLLBOEOZSA-N 359.474 1.615 30 40 FDEB C[C@]1(c2cccc(C#N)c2)NC(=O)N(Cc2nnnn2-c2ccccc2)C1=O 58201953 BPVXIWWXKYGOER-LJQANCHMSA-N 373.376 1.501 30 40 FDEB COc1cc(Cl)ccc1N1/C(=N/C(C)=O)S[C@@H]2CS(=O)(=O)C[C@H]21 5370354 JMUYFTGQHDARLM-LCTCEGSSSA-N 374.871 1.970 30 40 FDEB N#Cc1ccc(-c2csc(NC(=O)CCn3[nH]c(=O)ccc3=O)n2)cc1 6657926 CLXWCCSJPCGBBF-UHFFFAOYSA-N 367.390 1.561 30 40 FDEB COc1ccc(OC)c([C@@H](C)NC(=O)CSc2ncc(C#N)c(N)n2)c1 7695687 UWLBLOUIHQICBV-SNVBAGLBSA-N 373.438 1.917 30 40 FDEB N/C(=N/C[C@H]1COc2ccccc2C1)N1CCN(c2ccccn2)CC1 95948296 ZUEBDSCPTBURQW-INIZCTEOSA-N 351.454 1.770 30 40 FDEB O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)On2nnc3ccccc32)c1 255187676 GCFGJFGXPVNNFN-UHFFFAOYSA-N 354.731 1.810 30 40 FDEB C=C1C(=O)[C@]23[C@@H](O)C[C@H]4C(C)(C)CC[C@@H](O)[C@]4(C)[C@H]2C[C@@H](O)[C@H]1[C@@H]3O 1772820267 NFENNPKUXFGPST-QOOONFBFSA-N 350.455 1.038 30 40 FDEB biogenic C=CCNC(=S)/N=C(/NCCc1cnc[nH]1)Nc1nc(C)cc(C)n1 14730378 WCXWYSWHWSSFQZ-UHFFFAOYSA-N 358.475 1.477 30 40 FDEB C=CCn1c(=O)c2c(nc3n2C[C@@H](C)CN3C2CCCCC2)n(C)c1=O 9519165 XIAKCBRPELHBBM-ZDUSSCGKSA-N 357.458 1.872 30 40 FDEB C#CCn1/c(=N/C(=O)c2ccn(C)n2)sc2cc(OC)c(OC)cc21 101130665 SKELWGXTCIZWBH-ZCXUNETKSA-N 356.407 1.828 30 40 FDEB N#C[C@H](C(=O)NCc1ccccc1)C(=O)[C@H]1CC(=O)N(C2CCCC2)C1 103503598 FKSNXRQIYLIGHX-RDJZCZTQSA-N 353.422 1.803 30 40 FDEB C=CCNC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1 55664135 ADXUQEOQHSEQHJ-UHFFFAOYSA-N 373.390 1.838 30 40 FDEB CC1(C)[C@@H]2CC[C@]1(C)/C(=N/N=C1\NC(=O)[C@@H](CC(=O)NC(N)=O)S1)C2 170620994 OVPZZMJWZKQGIX-YPEQBEEYSA-N 365.459 1.361 30 40 FDEB CCCn1c(Cn2cnc(C#N)n2)nc2cc(S(=O)(=O)N(C)C)ccc21 14143971 YWHLWSZUGDCVKY-UHFFFAOYSA-N 373.442 1.208 30 40 FDEB C=CCN1CCN([C@H](c2ccc(OC)cc2)c2nnnn2CCOC)CC1 19593975 SPHITKWGYKYWSU-GOSISDBHSA-N 372.473 1.221 30 40 FDEB COc1ccc(OC)c(N2/C(=N\C(C)=O)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 4335304 ZWVWEBUVLASKDE-KNXNWKDLSA-N 370.452 1.325 30 40 FDEB COC(=O)c1ccc([C@H]2CC(=O)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1 6820010 SYHBDYUFZKQKFW-OWRWGESLSA-N 371.389 1.729 30 40 FDEB N#CC1(C#N)OC(C#N)(C#N)[C@@H]2SC(I)=C[C@H]21 984419 PTYRJSQNSZTBCW-HTRCEHHLSA-N 354.132 1.597 30 40 FDEB C#CCNS(=O)(=O)c1cccc(C(=O)OCc2nnsc2Cl)c1 24535154 UMEWNCPOVBVQOF-UHFFFAOYSA-N 371.827 1.460 30 40 FDEB CN(CCC#N)C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 13637231 STXMKVBGSWRJHU-UHFFFAOYSA-N 368.484 1.250 30 40 FDEB N#CC1(CS(=O)(=O)NC[C@H]2CC[C@@H](c3nc(C4CC4)no3)O2)CC1 548662995 DYBVBKWOCQJTRZ-NEPJUHHUSA-N 352.416 1.390 30 40 FDEB CC(C)Nc1oc(-c2ccc(S(=O)(=O)N3CCOCC3)o2)nc1C#N 71288784 SIJMMCUJLFKMCZ-UHFFFAOYSA-N 366.399 1.647 30 40 FDEB Cc1cc(N2CCN(c3cccnc3C#N)CC2)nc(N2CCOCC2)n1 1889111366 ADQIDGYKFCOCML-UHFFFAOYSA-N 365.441 1.215 30 40 FDEB C=CCNC(=O)C(=O)NCC(=O)Nc1ccc(OCc2ccccc2)cc1 32778538 HWALAXXVFXXDKR-UHFFFAOYSA-N 367.405 1.623 30 40 FDEB C=C1CC[C@@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1O 3978598 BOJKULTULYSRAS-WBZKCLKPSA-N 350.455 1.963 30 40 FDEB in-vitro N#Cc1cc([N+](=O)[O-])ccc1N1CCN(S(=O)(=O)c2ccccc2)CC1 6269732 LKCCOAPCWJNSTF-UHFFFAOYSA-N 372.406 1.977 30 40 FDEB COc1ccccc1N1/C(=N\C(=O)CC#N)S[C@@H]2CS(=O)(=O)C[C@@H]21 101306991 IRLUFYKFCQQDHY-UEUPWSJBSA-N 365.436 1.210 30 40 FDEB N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl 101299216 ONAPRZMAZYXQKB-DRYFDLRVSA-N 369.855 1.855 30 40 FDEB Cc1nnc(N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)n1N 38178709 DQMRJVBVAGYQOH-YIXHJXPBSA-N 356.140 1.123 30 40 FDEB Cc1c([C@@H](C)NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cnn1C 50147503 ZPGJWPZDIQXINU-CYBMUJFWSA-N 353.430 1.588 30 40 FDEB C=CCNC(=O)COC(=O)c1ccccc1SCC(=O)NC(C)C 12423184 QSXIMQZNMZSNJE-UHFFFAOYSA-N 350.440 1.762 30 40 FDEB Cn1cnc(S(=O)(=O)/N=C(\O)[C@H]2CC(=O)N(C3CCCC3)C2)c1Cl 58055424 AUGIRBNFKRJQHV-VIFPVBQESA-N 374.850 1.510 30 40 FDEB C=CCNS(=O)(=O)c1cccc(C(=O)N2CCC(O)(CC)CC2)c1 72297688 AGVQUNIVXNRTTG-UHFFFAOYSA-N 352.456 1.528 30 40 FDEB O=C(O)COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]45)[C@H]3C2=O)cc1 222372116 HMOZAQDHNBHCEI-QKTSIRDASA-N 366.373 1.537 30 40 FDEB Cc1cc(N2CCN(c3cc(C#N)ccn3)CC2)nc(N2CCOCC2)n1 1888849877 DZPNNOHVDDHEEG-UHFFFAOYSA-N 365.441 1.215 30 40 FDEB C=C(C)/C=N/N=C(/S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 13638241 VWHVQTNFQVDHLS-LFIBNONCSA-N 368.484 1.967 30 40 FDEB CC(C)CC(=O)NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 2297736048 ZKZGJTRGSVGDOG-UHFFFAOYSA-N 367.276 1.837 30 40 FDEB Cc1cnc(C(=O)N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)cn1 40080486 FCRFHQXZZNVETG-UHFFFAOYSA-N 364.365 1.867 30 40 FDEB COc1ccc(N2/C(=N/C(C)=O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OC 101187012 STRNNXPMPVMXTL-BQEFIRIJSA-N 370.452 1.325 30 40 FDEB C#CCNC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 12604652 APNMLDQYLUQLOH-UHFFFAOYSA-N 370.390 1.020 30 40 FDEB COc1ccc([C@]2(C)NC(=O)N(CC(=O)N[C@@](C)(C#N)C(C)C)C2=O)cc1 8942888 ORGISRNHCYBBIE-OALUTQOASA-N 372.425 1.517 30 40 FDEB Cc1cnc(C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3)cc2)cn1 14094328 VBHCXYMIVNLWID-UHFFFAOYSA-N 359.411 1.508 30 40 FDEB CCOC(=O)c1ccsc1NC(=O)CN1CCCC[C@H]1/C(N)=N/O 96012761 TYIYFYGMFGHFNO-NSHDSACASA-N 354.432 1.464 30 40 FDEB CC(C)OCCS(=O)(=O)N1CCN(c2cccc(F)c2C#N)CC1 80687689 MSVRJTTUBIBLHC-UHFFFAOYSA-N 355.435 1.574 30 40 FDEB COCc1cc(C)n(CC(=O)Nc2cccc(C(=O)O)c2)c(=O)c1C#N 409411847 MDIUVVXWTKFIKN-UHFFFAOYSA-N 355.350 1.512 30 40 FDEB N#Cc1ccc(OC[C@]23COC[C@H]2CN(C(=O)c2cccnc2)C3)nc1 96109108 UIKXWIDYGDRHJQ-APWZRJJASA-N 350.378 1.516 30 40 FDEB CCCN1CCC(=NNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1 4919684 YDEYZDJCXWEVSL-UHFFFAOYSA-N 355.420 1.516 30 40 FDEB CCn1cnc2c(N3C[C@@H]4CN(c5ncccc5C#N)C[C@@H]4C3)ncnc21 1888897774 LVXHVLXVVMDTBW-GASCZTMLSA-N 360.425 1.685 30 40 FDEB N#Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3cccnc3)CC2)c1 31998031 CTFIXWFIOZJISQ-UHFFFAOYSA-N 356.407 1.100 30 40 FDEB Cc1ccc(NC(=O)/C=c2/[nH]c(=O)/c(=C/c3ccc(C#N)cc3)s2)cc1 105626431 RJUGGUIVCUSVHT-QDTGDTQYSA-N 361.426 1.865 30 40 FDEB N#Cc1ccccc1NC(=O)CCSc1nnnn1C[C@@H]1CCCO1 12809283 RVXNWBJLXPFKNI-ZDUSSCGKSA-N 358.427 1.845 30 40 FDEB C=CCN(Cc1cccs1)C(=O)Cn1c(=O)c(C#N)c2n(c1=O)CCC2 6879966 CWVZDVQDAVGUBJ-UHFFFAOYSA-N 370.434 1.104 30 40 FDEB C=C(C)Cn1c(N/N=C\c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 33704891 UTRAKOZESLCKGG-GRSHGNNSSA-N 352.398 1.456 30 40 FDEB C#CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1cccs1 20503933 WUXKBVGGLBCAAA-HRCADAONSA-N 367.540 1.302 30 40 FDEB biogenic,in-vitro Cc1ccc(C2=[N+]([O-])[C@@]3(CCCC/C3=N\NC(N)=S)N(O)C2(C)C)o1 7787380 YPQINPFBELRJJN-IQFISFIMSA-N 365.459 1.830 30 40 FDEB C=CCNC(=O)CN1CCN(C(=O)c2cc(-c3ccccc3)on2)CC1 53310668 FWZXQKSZCYIUGW-UHFFFAOYSA-N 354.410 1.402 30 40 FDEB CCN1/C(=N\C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 101314914 OKLXKDNTIRLKSW-SAFUZZNQSA-N 354.453 1.182 30 40 FDEB N#Cc1ccc(OCC(=O)Nc2cnn(CC(=O)NC3CCCC3)c2)cc1 58193004 WOHGGMTWKFPUGG-UHFFFAOYSA-N 367.409 1.831 30 40 FDEB COC(=O)c1ccc(OC)c(S(=O)(=O)NCc2cccc(C#N)c2)c1 48237789 XGRWBICZSRPPMB-UHFFFAOYSA-N 360.391 1.832 30 40 FDEB CNC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1C#N 12774991 BRXOMGAOEIUEPX-MRXNPFEDSA-N 355.419 1.420 30 40 FDEB CCC(CC)NC(=O)[C@H]1CN(CC(=O)N(C)CCC#N)c2ccccc2O1 58215092 RIZWLEPTSNMTMR-GOSISDBHSA-N 372.469 1.931 30 40 FDEB CCOCCCn1/c(=N/C(C)=O)c(C#N)cc2c(=O)n3ccccc3nc21 2344752 UKMACFWFBLQHCV-HEHNFIMWSA-N 365.393 1.395 30 40 FDEB C=CCn1nnnc1S[C@@H](C)C(=O)N1CCC(C(=O)OCC)CC1 69921195 BNZHBRAYGLODLT-NSHDSACASA-N 353.448 1.141 30 40 FDEB COc1ccccc1/C=N/NC1=NC(=O)[C@@H](CC(=O)Nc2ccccc2)N1 71283648 PNSDVSCJZHLEGW-RVZJCZPVSA-N 365.393 1.502 30 40 FDEB COc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 225635577 WICWUDVVBHZUFC-KEYYUXOJSA-N 369.439 1.668 30 40 FDEB N#CC1(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)CCCC1 4251512 KZABYXFRDYJMIG-UHFFFAOYSA-N 368.393 1.351 30 40 FDEB CCC[C@@H]1[C@H](c2ccc(OC)cc2)C(C#N)(C#N)[C@]2(C#N)C[C@]1(N)NC2=O 100102701 JQQIKQWMRUJFLZ-JMVFIXPQSA-N 363.421 1.927 30 40 FDEB N#Cc1ccccc1OCc1ccc(C(=O)NCC(=O)Nc2cn[nH]c2)o1 51413192 JXMVGYPPXCRXJV-UHFFFAOYSA-N 365.349 1.822 30 40 FDEB N#Cc1cccc(NS(=O)(=O)c2ccc(C(=O)NCC(=O)O)cc2)c1 23990354 QWNOADSXHLLLTD-UHFFFAOYSA-N 359.363 1.173 30 40 FDEB C#Cc1cccc(NCc2nnnn2-c2ccc(S(C)(=O)=O)cc2)c1 58162267 ZVFPQFRPICMART-UHFFFAOYSA-N 353.407 1.659 30 40 FDEB CN(C)S(=O)(=O)c1cccc(NC(=O)COc2ccc(C#N)cc2)c1 7058789 UNNGFHNQLFLXIR-UHFFFAOYSA-N 359.407 1.826 30 40 FDEB CCOC(=O)c1cnc(SCC(=O)Nc2ccc(C#N)cc2)nc1N 24275974 FPUBOPYFNQKAFI-UHFFFAOYSA-N 357.395 1.838 30 40 FDEB COC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccc(C#N)c1 7213158 CIZZNUPARQHYOL-KRWDZBQOSA-N 356.403 1.847 30 40 FDEB N#Cc1ccc(OC[C@@H]2CO[C@@H]3CN(C(=O)[C@@H]4[C@H]5COC[C@H]54)C[C@H]23)cc1 1565549459 XHSXGIFLDSTQQV-YWWSTOQWSA-N 354.406 1.303 30 40 FDEB CC(C)n1[nH]c(=O)c2c1NC(=O)[C@@H]([N+](=O)[O-])[C@H]2c1ccc(F)c(F)c1 100255139 PUAUWCDEPDBEKL-JQWIXIFHSA-N 352.297 1.765 30 40 FDEB COC(=O)c1cc(C#N)c(=O)n(Cc2nc(-c3ccc(C)cc3)no2)c1 25964220 HDPTVBLBAGPLLS-UHFFFAOYSA-N 350.334 1.913 30 40 FDEB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)C1(C#N)CCCC1)n2C 58166299 VGWGUVLDYGXLHH-UHFFFAOYSA-N 373.413 1.351 30 40 FDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2 101316494 ASVKPASSMFFZKC-XVEFDLTDSA-N 368.436 1.032 30 40 FDEB N#Cc1cccc(NC(=O)CSc2nnnn2-c2ccc(O)cc2)c1 3411147 YTFLLFQDBREWMM-UHFFFAOYSA-N 352.379 1.970 30 40 FDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cccs2)CC1 8519543 HIDHCLGHGFMPDH-UHFFFAOYSA-N 361.448 1.766 30 40 FDEB N#CCn1cc(NC(=O)C(=O)Nc2ccc(-n3cccn3)c(Cl)c2)cn1 95461244 BNKXAAMSIKZAFX-UHFFFAOYSA-N 369.772 1.823 30 40 FDEB N#CC1(CS(=O)(=O)NC(=O)c2cccc3c2OCCO3)CCCC1 95996120 CGAIDNKGZAMFCB-UHFFFAOYSA-N 350.396 1.601 30 40 FDEB COCCOCCCNC(=O)CCCOc1ccc(C#N)cc1OC 46744848 DXECJLCFBGNIFP-UHFFFAOYSA-N 350.415 1.895 30 40 FDEB CC(C)N1CCN(CC#CCOC2CCN(c3cnccn3)CC2)CC1 1889082719 KBRDGMSTYKVMFE-UHFFFAOYSA-N 357.502 1.491 30 40 FDEB CCCCCCN1C(=O)C(=O)C2=C(C)O[C@]3(O)c4ccccc4C(O)(O)[C@]213 3624854 VTOYAIQYASLLEE-AZUAARDMSA-N 373.405 1.017 30 40 FDEB C=CCNC(=S)Nc1cccc(NC(=O)C[C@@H](NCC=C)C(=O)O)c1 5259010 FFZVIGXWYMHJCO-CQSZACIVSA-N 362.455 1.716 30 40 FDEB C=CCNC(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(C)c2)CC1 4503657 WOFNQYGCOSFVKZ-UHFFFAOYSA-N 352.456 1.707 30 40 FDEB CC1(C)S[C@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)N[C@@H](CS)C(=O)O 3985310 AXPVWECFESKBBZ-WDMOLILDSA-N 366.464 1.534 30 40 FDEB biogenic Cc1cc(C)nc(N/N=C\c2ccc(OCC(=O)N3CCOCC3)cc2)n1 35363747 JJNHAEBKNDQXJY-NDENLUEZSA-N 369.425 1.777 30 40 FDEB C[C]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO 1560407681 QNCVOYJUCZEBRD-FBLYGUFWSA-N 371.453 1.970 30 40 FDEB C=C1[C@H]2C[C@]3([C@@H]1O)[C@H]1C[C@H]4[C@]5([C@@H](O)CC[C@@]4(C)CN(CC)[C@@H]15)[C@@H]3CC2=O 1857523684 CBOSLVQFGANWTL-MMVRAZNCSA-N 357.494 2.000 30 40 FDEB N#Cc1nccnc1N1CCC(CNC(=O)COc2ccccc2F)CC1 206602223 QIWJAJXPNSDTBX-UHFFFAOYSA-N 369.400 1.899 30 40 FDEB COc1ccc2cc(/C=N/C3C4(C)CN5CN(C4)CC3(C)C5)c(=O)[nH]c2c1 79489525 MVDWUTKELSTCGD-GZIVZEMBSA-N 366.465 1.939 30 40 FDEB C=CCN(Cc1cccs1)C(=O)Cn1nnn(-c2cccs2)c1=O 54191725 SVOYTZZJXJQRFL-UHFFFAOYSA-N 361.452 1.767 30 40 FDEB COC(=O)C1=C(C(=O)c2ccco2)[C@H](c2ccccc2)n2nnnc2N1 10232449 OJSXCILDPUJLJV-AWEZNQCLSA-N 351.322 1.591 30 40 FDEB COC1(OC)/C(=N/NS(=O)(=O)c2ccc(C)cc2)[C@H]2C[C@@H]1[C@H]1C[C@H]21 104202081 CAAFRKPSFVCDHF-YHKXRUSESA-N 350.440 1.904 30 40 FDEB N#Cc1ccccc1NC(=O)COC(=O)CN1C(=O)c2ccccc2C1=O 3254367 YINWBIVKAGYCOE-UHFFFAOYSA-N 363.329 1.336 30 40 FDEB COCCOc1ccc(C(F)(F)F)cc1NC(=O)Cn1cnc(C#N)n1 12791908 XUUYVVAGDUXSEA-UHFFFAOYSA-N 369.303 1.832 30 40 FDEB Cc1cc(C)c(C#N)c(S[C@@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)n1 7188178 NVNUEVPLAFGOTR-STQMWFEESA-N 367.496 1.696 30 40 FDEB N#Cc1ccccc1NC(=O)Cn1nc2n(c1=O)C(=O)N(c1ccccc1)C2 1547201276 VRXIYXJLUUQMHW-UHFFFAOYSA-N 374.360 1.543 30 40 FDEB CCOC(=O)COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 409407928 WCQJHDVJLBZEPS-DFEHZGFQSA-N 368.389 1.770 30 40 FDEB C=CCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CCCCC1 13007883 KXCBAAOEVNAIKW-LJQANCHMSA-N 370.497 1.624 30 40 FDEB C=CCN1/C(=N/C(=O)CCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 5204562 IIEDWVBYPNEZPQ-PLDZJGDPSA-N 364.492 1.902 30 40 FDEB N/C(=N\OCC(=O)Nc1ccc(N2CCOCC2)cc1)c1cccs1 50512726 DQDUNJZEUUMEOW-UHFFFAOYSA-N 360.439 1.860 30 40 FDEB CCNC(=S)N/N=C/c1cc(Cl)c(OCC(=O)OC)c(OC)c1 6594449 KYPXVMLNEVKITB-REZTVBANSA-N 359.835 1.718 30 40 FDEB CN(CC(=O)Nc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C#N)cc1 24933720 XRCCEHUEIFXAIX-UHFFFAOYSA-N 374.378 1.726 30 40 FDEB Cc1cnc(N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)nc1 1889085936 ZGAAEIXRGLASQW-UHFFFAOYSA-N 371.529 1.800 30 40 FDEB C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)NCC(F)(F)F)C1=O 32859554 UHCFNEFLTPMNEA-AWEZNQCLSA-N 354.288 1.004 30 40 FDEB COc1cccc(S(=O)(=O)/N=C(\O)[C@@H](C)NC(=O)c2ccoc2)c1 58187353 LJZVSBIKKUVYPA-SNVBAGLBSA-N 352.368 1.752 30 40 FDEB C=C(C)CN1CCN(Cc2ccc(OCC(=O)N3CCOCC3)cc2)CC1 22916136 VNSWQLUKKHEDEI-UHFFFAOYSA-N 373.497 1.618 30 40 FDEB CN(CC(=O)/N=C1/NCCS1)C(=O)c1ccc(Br)s1 48384636 PJBIGYQAYHKGLF-UHFFFAOYSA-N 362.274 1.802 30 40 FDEB N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F 6658666 GUPZKKGCESETDN-AMHNQIPVSA-N 353.400 1.341 30 40 FDEB CCn1nccc1[C@@H]1NC(=O)CC[C@@H]1NC(=O)c1ccc(F)c(C#N)c1 594739777 MNZIRHDXRQHARS-WMLDXEAASA-N 355.373 1.663 30 40 FDEB COc1ccc(N2/C(=N\C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 5201271 NAFDKXQTFKMFDO-FZJVYVCZSA-N 368.480 1.953 30 40 FDEB COC1(OC)N=C(N)[C@@]2(C#N)[C@@H](c3cc([N+](=O)[O-])ccc3Cl)[C@]12C#N 100168655 KIBRMZOKICFEAU-BNOWGMLFSA-N 361.745 1.683 30 40 FDEB C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]1(CO)[C@@H](O)CCC(C)(C)[C@H]1C[C@H]3O 14806731 WHSUEVLJUHPROF-BIGDWJEQSA-N 350.455 1.039 30 40 FDEB biogenic,in-vitro O=C(Nc1ccc(F)cc1)C(=O)[C@@H]([C@H]1OC(=O)c2ccccc21)[N+](=O)[O-] 1626681 LLFJYBIJNREACE-ZFWWWQNUSA-N 358.281 1.890 30 40 FDEB N#CCC(=O)Nc1ccc(C(=O)OCC(=O)NC(=O)NC2CCCC2)cc1 7006945 JGIZTIQRHHQMOU-UHFFFAOYSA-N 372.381 1.464 30 40 FDEB COc1ccc(N=C[C@H]2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)nn1 408536864 SVKDYADLMQLHLH-LBPRGKRZSA-N 353.338 1.395 30 40 FDEB Cc1nccc(N=C(O)N2CCN(S(C)(=O)=O)c3ccccc3C2)n1 330098221 BNTYEUFPQYEVED-UHFFFAOYSA-N 361.427 1.612 30 40 FDEB C=C[C@H](C)[C@H](C)C(=O)NCC1(O)CCN(C(=O)Cc2cscn2)CC1 1775991730 MMUXQUYQFCNRRV-KBPBESRZSA-N 365.499 1.614 30 40 FDEB N#Cc1ccc(NC(=O)CN2CCN(c3ncccn3)CC2)cc1Cl 57364083 GDZPMJBPYULSOI-UHFFFAOYSA-N 356.817 1.762 30 40 FDEB N#CC1(C(=O)N2CCOC[C@]3(C[C@H](Cn4ccnc4)CO3)C2)CCCC1 1565544427 KNNTWOKZZQLVCF-APWZRJJASA-N 358.442 1.601 30 40 FDEB N#Cc1ccccc1NC(=O)COC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O 102190095 BVMYGJLPATXSFV-OKILXGFUSA-N 369.377 1.215 30 40 FDEB C#CCCN1CCN(C(=O)[C@@H](NC(=O)c2ccccc2C)C(C)C)CC1 58330992 DHQLLDWCRSDZFX-IBGZPJMESA-N 355.482 1.917 30 40 FDEB C=CCN1C(=O)NC(=O)/C(=C(/CC)Nc2ccc(NC(C)=O)cc2)C1=O 9016164 YPKYNCIVXZIIEK-CCEZHUSRSA-N 356.382 1.985 30 40 FDEB CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1ccccc1NS(C)(=O)=O 5573836 DRYPUULGPLRAFL-MRXNPFEDSA-N 367.427 1.269 30 40 FDEB C=CCc1ccc(OCC(=O)N[C@@]2(C)CCS(=O)(=O)C2)c(OC)c1 6849721 UFLXXZJZXKXXTK-KRWDZBQOSA-N 353.440 1.496 30 40 FDEB C=CCN1C(=O)C(=O)N(Cc2cc3c(cc2Br)OCO3)C1=O 7778112 CFFNACRYEGZXIA-UHFFFAOYSA-N 367.155 1.655 30 40 FDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1 8554922 ZYIVPKUPDXTTBX-YIEWBZAFSA-N 356.444 1.485 30 40 FDEB C=CCn1c2cc(C)oc2c2cnn(CC(=O)NCCCN(C)C)c(=O)c21 72335372 LIOGCIFHPKGEIC-UHFFFAOYSA-N 371.441 1.507 30 40 FDEB CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 100937162 NDSKNMBPIYREKY-BAQFUKFFSA-N 368.436 1.427 30 40 FDEB Cc1noc(C)c1S(=O)(=O)Nc1ccccc1-n1ncc(C#N)c1N 24578414 MOHWFODSUJBCGY-UHFFFAOYSA-N 358.383 1.732 30 40 FDEB N#Cc1ccccc1NC(=O)COC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O 12620674 BVMYGJLPATXSFV-KBPBESRZSA-N 369.377 1.215 30 40 FDEB CCOC(=O)[C@@H]1CCCN(C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)C1 36397412 XJPWGBWEFNGSKY-CQSZACIVSA-N 359.426 1.598 30 40 FDEB CCOC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(OC)c(OC)c1 5248861 KETMHONCSOTSRR-INIZCTEOSA-N 363.366 1.551 30 40 FDEB O=C(O)c1ccc(NN=C2NC(=O)C(Cc3ccccc3)C(=O)N2)cc1 5773282 SYCRCLWSVPPZSE-UHFFFAOYSA-N 352.350 1.173 30 40 FDEB COc1cc(/C=N/n2c(=S)[nH]nc(C)c2=O)cc(Br)c1O 8228479 NPDCGZUXSNDHNC-LHHJGKSTSA-N 371.216 1.968 30 40 FDEB CCN(CC)CCN1C(=O)/C(=N\N=C2/NC(=O)CS2)c2ccccc21 20326993 REHGJZTXJDWJEE-CYVLTUHYSA-N 359.455 1.298 30 40 FDEB CC1=C2C(=NC(=O)[C@H](C#N)[C@@]23C(=O)Nc2ccc(Br)cc23)NN1 585145681 YONAUFDHKMMZER-BJOHPYRUSA-N 372.182 1.099 30 40 FDEB Cc1cccc(NC(=O)C2CCN(Cn3cccc(C#N)c3=O)CC2)n1 58161887 IIMZMYGUAAAZDL-UHFFFAOYSA-N 351.410 1.732 30 40 FDEB C(=N/Nc1nc(N2CCCC2)nc(N2CCOCC2)n1)\c1ccsc1 59514386 HQMMMTDDOGTVHO-GZTJUZNOSA-N 359.459 1.816 30 40 FDEB CC(=O)c1ccc(S(=O)(=O)N2CCN(C[C@@H](C#N)CCC#N)CC2)cc1 12795468 PYIPDIVJJKFSRM-MRXNPFEDSA-N 374.466 1.639 30 40 FDEB C=CCn1c(SCC(=O)N[C@@H](C)COC)nc2ccsc2c1=O 9691183 MZPCDZQGQZIQAM-JTQLQIEISA-N 353.469 1.887 30 40 FDEB C=CCN1C(=O)/C(=C\c2ccccc2O[C@H](C)C(=O)O)C(=O)NC1=S 409192422 CGQSZGAPJRXRPD-WJEYQPDNSA-N 360.391 1.351 30 40 FDEB CCOc1cc(/C=N/NC(=N)c2nc3ccccc3[n+]([O-])c2N)ccc1O 35183063 SCWGVRZTJAHUTO-UFFVCSGVSA-N 366.381 1.504 30 40 FDEB CC(=O)Nc1ccc(S(=O)(=O)N/N=C\c2ccc3c(c2)OCO3)cc1 31623493 DASGGLQWSLUVSP-MFOYZWKCSA-N 361.379 1.686 30 40 FDEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@H]2c1ccc([N+](=O)[O-])cc1 35824131 LPGCGFMXLPANNV-MURWCNHISA-N 358.350 1.851 30 40 FDEB N#Cc1nccnc1O[C@H]1CCN(S(=O)(=O)c2ccc(Cl)s2)C1 225804643 NSOFFVKDJPHLBK-VIFPVBQESA-N 370.843 1.905 30 40 FDEB COc1ccccc1CNC(=O)c1cccc(S(=O)(=O)NCCC#N)c1 25134875 XRDFAQMERXLXGP-UHFFFAOYSA-N 373.434 1.817 30 40 FDEB O=C1Nc2ccccc2/C1=N\c1ccc(S(=O)(=O)N2CCOCC2)cc1 12572954 XCNWHNJZSTZEEX-UHFFFAOYSA-N 371.418 1.780 30 40 FDEB CCOC(=O)[C@H]1CCCN(C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)C1 36397413 XJPWGBWEFNGSKY-AWEZNQCLSA-N 359.426 1.598 30 40 FDEB N#C[C@]12C(N)=NC3(OCCO3)[C@]1(C#N)C1=C(CCC1)N[C@H]2c1ccccc1 4328363 ILRSUIAVJCZVBG-YTQUADARSA-N 361.405 1.860 30 40 FDEB CCCCN(C(=O)c1ccc(C#N)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O 6509210 YAVWKDPSAOCLLD-UHFFFAOYSA-N 369.425 1.847 30 40 FDEB CCS(=O)(=O)ON1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O 226858939 WNWZLKMQRZWCAN-UHFFFAOYSA-N 350.308 1.625 30 40 FDEB COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCCN2CCOCC2)cc1 19904582 SCPLJXUWYQSPOM-SFHVURJKSA-N 374.437 1.702 30 40 FDEB CC(C)Cc1nc(N2CCN(C(=O)C(N)=O)CC2)c(C#N)c2c1CCCC2 20625159 DHBNKYQSDONNKO-UHFFFAOYSA-N 369.469 1.164 30 40 FDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1 101300167 MMCNRIZZJMJDFY-LPPHJRPXSA-N 353.469 1.374 30 40 FDEB COc1ccccc1NC(=O)C[C@@H]1NC(N/N=C\c2ccccc2)=NC1=O 61721884 AJAGAMNXBCYXOM-DKNZLLBESA-N 365.393 1.502 30 40 FDEB N#CC1(NC(=O)CN2CCN(C(=O)CCc3ccccc3)CC2)CCCC1 58278198 GOCXDTMEOJUJSN-UHFFFAOYSA-N 368.481 1.716 30 40 FDEB Cc1ccc(S(=O)(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1[N+](=O)[O-] 9137344 SSTMLYJOBNMNNL-NTUHNPAUSA-N 354.300 1.717 30 40 FDEB COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1 4318783 UPOZAULDSDOWAC-OAHLLOKOSA-N 367.405 1.657 30 40 FDEB C=C(C)COc1cccc(N2CCn3c2nc2c3c(=O)n(C)c(=O)n2C)c1 16890332 MBAZCRFRBFVIRD-UHFFFAOYSA-N 367.409 1.540 30 40 FDEB C=C(C)CN1CCN(C[C@H](CC(=O)NCc2ccccc2)C(=O)O)CC1 71281158 DTCKVBKDWCUSBD-SFHVURJKSA-N 359.470 1.587 30 40 FDEB Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1 218642180 WULAHSGCNHNZAB-JKIFEVAISA-N 353.440 1.968 30 40 FDEB COc1ccc(S(=O)(=O)N=C2NCN(C3CCCC3)CN2)cc1OC 40386987 DURHQMCATZBEFK-UHFFFAOYSA-N 368.459 1.101 30 40 FDEB Cc1nc(CCN(C)C(=O)[C@H]2CCCN(/C(O)=N/CC(C)C)C2)no1 330691384 QXZGSBLHFVJEQO-AWEZNQCLSA-N 351.451 1.661 30 40 FDEB CC(=O)C1=C(O)C(=O)N(CCNCCO)[C@@H]1c1ccc(C(C)(C)C)cc1 19972736 ISJKDCCOZPILMA-QGZVFWFLSA-N 360.454 1.850 30 40 FDEB Cc1ccc(N2/C(=N\C(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@H]32)cc1F 101314684 APDNZANGFMZAEK-WBWGMUNBSA-N 367.427 1.649 30 40 FDEB N#Cc1ccc(NCC(=O)Nc2cnn(CC(=O)NC3CCCC3)c2)cc1 58394180 ADOXYWQSVCSVRX-UHFFFAOYSA-N 366.425 1.864 30 40 FDEB Cc1cc(C)n(CC(=O)NCC(=O)Nc2ccc(F)c(F)c2)c(=O)c1C#N 13003427 SCOHCJMLHAEYRJ-UHFFFAOYSA-N 374.347 1.370 30 40 FDEB C=CCNC(=O)CN1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1 14094471 SKTSIMCQDVHCBY-UHFFFAOYSA-N 365.499 1.419 30 40 FDEB C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCc1cccc(OC)c1 408709849 YAIJJMBHOUXMLI-UHFFFAOYSA-N 367.405 1.866 30 40 FDEB CN(C)c1nccc(N2C[C@@H](F)C[C@H]2CNC(=O)c2sccc2C#N)n1 548677202 OLHUEIFYKPSEJK-STQMWFEESA-N 374.445 1.823 30 40 FDEB C#CCOC(=O)c1cc(NC(=O)C(F)(F)F)ccc1N1CCN(C)CC1 226278097 AVOPCVNUCIBLRM-UHFFFAOYSA-N 369.343 1.729 30 40 FDEB N#CC[C@]1(O)CCN(C(=O)NCCc2ccn(-c3ccc(F)cc3)n2)C1 591969370 UTFNJUZDLOCDJF-SFHVURJKSA-N 357.389 1.614 30 40 FDEB CN1CC(=O)N(c2cccnc2)C[C@]12CCN(C(=O)C1(C#N)CCCC1)C2 1614935196 WNXNZSMYHGCUGR-HXUWFJFHSA-N 367.453 1.415 30 40 FDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1 137030863 ZYIVPKUPDXTTBX-WSOBLFMISA-N 356.444 1.485 30 40 FDEB C=CCOc1ccccc1C(=O)N1CCC[C@@H](CNS(C)(=O)=O)C1 40090092 VCPMXOHNEBAQPN-AWEZNQCLSA-N 352.456 1.653 30 40 FDEB O=C1C(=O)N(CCOCCO)[C@@H](c2ccccn2)/C1=C(\O)c1cccs1 102894360 WMWNNCURNHMBKO-IDTYTIONSA-N 374.418 1.574 30 40 FDEB C=CCN1C(=O)/C(=C\c2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)NC1=S 6947308 QPOXHYCNCHLRAA-WTKPLQERSA-N 361.335 1.136 30 40 FDEB C=CCN(CC=C)C(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O 6513605 QKONECVOTRLWMI-IBGZPJMESA-N 355.394 1.417 30 40 FDEB N#C[C@]12C(N)=NC3(OCCO3)[C@@]1(C#N)[C@H]2c1ccccc1Br 15023338 UXSXWGYSZGDEQT-UBHSHLNASA-N 359.183 1.638 30 40 FDEB N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccnc3)CC2)cc1 16499627 ZXCAARICCWBYMP-UHFFFAOYSA-N 370.434 1.993 30 40 FDEB CCOCCCn1c(=C(C#N)C#N)s/c(=C\c2cccc(F)c2)c1=O 96793356 PVLGOEKEDPXOAV-YBEGLDIGSA-N 357.410 1.502 30 40 FDEB C=CCNC(=O)[C@@H](C)N1CCN(C(=O)COc2cccc(C)c2C)CC1 30155888 DSCNAVOZCWUGQW-QGZVFWFLSA-N 359.470 1.517 30 40 FDEB CCOC(=O)N1CCN(C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)CC1 32815010 SRZXVYIKAORLQA-UHFFFAOYSA-N 360.414 1.097 30 40 FDEB O=C(O)CCOCCOCCNC(=O)OC[C@H]1[C@H]2CCC#CCC[C@H]21 109280590 IAUAMLUNAMJRHF-MUJYYYPQSA-N 353.415 1.660 30 40 FDEB CCc1ccccc1NC(=O)CNC(=O)Cn1nc(C)c(C)c(C#N)c1=O 27945189 IHRSFVDKKQLOCX-UHFFFAOYSA-N 367.409 1.049 30 40 FDEB CCCCOc1ccc(/C=N/NC(=S)NCCN2CCOCC2)cc1 20786276 LADQRDWPBPEEMI-HMMYKYKNSA-N 364.515 1.996 30 40 FDEB C=CCNC(=O)[C@@H](C)Sc1nnc(COc2c(C)cccc2C)n1N 21629201 ATHQLJOFQAUNMT-CYBMUJFWSA-N 361.471 1.971 30 40 FDEB C=CCN1C(SCc2ccc(OC)cc2)=N[C@H]2CS(=O)(=O)C[C@H]21 13629647 QHIHTNNZQBRGLD-LSDHHAIUSA-N 352.481 1.952 30 40 FDEB C=CCNS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 223646145 FPNDCDPDBZKUGR-UHFFFAOYSA-N 358.832 1.908 30 40 FDEB C=C1C(=O)O[C@@H]2[C@H](O)[C@H](C)[C@H]3C=CC(=O)[C@]3(C)[C@H](OC(=O)/C(C)=C/C)[C@@H]12 13339163 UQFKZAAOUCMTRM-SYGQTXJJSA-N 360.406 1.734 30 40 FDEB C=CCOC(=O)[C@H]1[C@H](c2ccc(O)c(OC)c2)c2c(O)n[nH]c2C[C@@]1(C)O 4908838 GJBZMWJRRQBNBZ-IDHHARJASA-N 374.393 1.614 30 40 FDEB N#Cc1cccc(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)c1 3362113 HJEPCSAISDUTDC-UHFFFAOYSA-N 363.329 1.336 30 40 FDEB Cc1nn(Cc2ccccc2C#N)c(C)c1S(=O)(=O)N1CCOCC1 29467027 IQHCNFOCCKSYLR-UHFFFAOYSA-N 360.439 1.441 30 40 FDEB CNC(=O)[C@H]1CN(C(=O)COc2ccc(C#N)cc2)c2ccccc2O1 7826156 RQNYGYCNYMEJHI-QGZVFWFLSA-N 351.362 1.477 30 40 FDEB N#Cc1nccnc1O[C@@H]1CCCN(C(=O)COc2ccc(F)cc2)C1 225481675 QJTCPMGXLZOXCQ-OAHLLOKOSA-N 356.357 1.936 30 40 FDEB C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1\C(=O)OC[C@@H]1O 16943059 BOJKULTULYSRAS-YVSCKERRSA-N 350.455 1.963 30 40 FDEB C=CCN1C(SCc2ccc(OC)cc2)=N[C@H]2CS(=O)(=O)C[C@@H]21 13629644 QHIHTNNZQBRGLD-GJZGRUSLSA-N 352.481 1.952 30 40 FDEB CC(C)[C@@](C)(C#N)NC(=O)CSc1n[nH]c(=O)n1CCc1ccccc1 14188706 BKVMTFVYSWDJBW-GOSISDBHSA-N 373.482 1.961 30 40 FDEB C=CCSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2 6673154 WTGWAHTYOZESEM-STQMWFEESA-N 366.464 1.719 30 40 FDEB CNC(=O)[C@@H]1CN(CC(=O)Nc2ccccc2C#N)c2ccccc2O1 7252842 SWVDEHGZGHBXOA-KRWDZBQOSA-N 350.378 1.510 30 40 FDEB COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nnnn32)c(OC)c1OC 18196028 XBAMHGWBXIBCML-CQSZACIVSA-N 357.370 1.721 30 40 FDEB C=CCN1CC[C@]2(CN(Cc3cnn(C)c3)C[C@H]2c2nccs2)C1=O 306125147 CIBPKWYBUBPLPR-MAUKXSAKSA-N 357.483 1.881 30 40 FDEB C=CCN1C[C@@H]2CN(C(=O)c3ccnnc3)CCC[C@]2(C(=O)OCC)C1 96055984 XYWCODQHNYGBNZ-APWZRJJASA-N 358.442 1.380 30 40 FDEB N#Cc1cccc(C(=O)N2CC3(CC[C@@H](CN4CCCC4=O)CO3)C2)c1 575403570 HFGYMPRTIQFLDD-INIZCTEOSA-N 353.422 1.802 30 40 FDEB O=C1N/C(=N/N=C2\NC(=O)[C@@H](CC(=O)c3ccc(F)cc3)S2)CS1 15057018 ALVOQHBVJBMQAY-SNVBAGLBSA-N 366.399 1.756 30 40 FDEB C#Cc1cccc(NC(=O)CCc2c(C)nc(N3CCOCC3)[nH]c2=O)c1 22409148 ASZKHSVOYFTGOQ-UHFFFAOYSA-N 366.421 1.468 30 40 FDEB NN=C(N/N=C/c1cccc([N+](=O)[O-])c1)N/N=C/c1cccc([N+](=O)[O-])c1 8386487 GSESMJUKQYHMFE-BEQMOXJMSA-N 370.329 1.280 30 40 FDEB C#CCNS(=O)(=O)c1cccc(C(=O)N[C@@H]2CCOc3ccccc32)c1 32207522 YUVZXCJMCNYZNN-QGZVFWFLSA-N 370.430 1.852 30 40 FDEB CCOc1ccc(CC(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2C)cc1 13656130 KZBJDHYDEVAXIK-SZGQWAQFSA-N 368.480 1.355 30 40 FDEB CC(C)(C)OC(=O)N[C@]1(C=O)[C@H](c2ccc(F)cc2)[C@@H]1S(C)(=O)=O 218668323 AQRRGWZVBKEVDR-DVOMOZLQSA-N 357.403 1.799 30 40 FDEB C=CCOc1ccc(NS(=O)(=O)c2nnc(NC(C)=O)s2)cc1 224901839 PDGDUTIZBSQRKD-UHFFFAOYSA-N 354.413 1.862 30 40 FDEB C=CCNC(=O)c1ccccc1NC(=O)Cc1nc2nc(C)cc(C)n2n1 40131786 YIRZFSGEEYPJEM-UHFFFAOYSA-N 364.409 1.838 30 40 FDEB N#Cc1cccc(NC(=O)C(=O)N[C@@H](Cn2cncn2)c2ccccc2)c1 89487682 AVWRCWUUQPQBQJ-KRWDZBQOSA-N 360.377 1.646 30 40 FDEB C=CCNC(=O)c1cccc(-c2noc(CN3CCCC[C@@H](O)C3=O)n2)c1 643940824 RGZNUPNEEHVORK-OAHLLOKOSA-N 370.409 1.526 30 40 FDEB Cc1c2c(n3c(nc4ccccc43)c1C#N)O[C@@H]1NC(=S)NC(=O)C1=C2 5336681 OKRNEWNDSNGWAK-INIZCTEOSA-N 361.386 1.774 30 40 FDEB O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1 1758577 VLVJIQLQZUBUMO-RIYZIHGNSA-N 366.311 1.521 30 40 FDEB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)/N=C2\NCCS2)cc1 1510736 BUYLGXNOIPDQKI-ZDUSSCGKSA-N 353.469 1.367 30 40 FDEB N#Cc1ccc(N2C[C@H]3CN(S(=O)(=O)Cc4ccccc4)C[C@@H]3C2)cn1 1888875639 AFVALEWOTSIFKH-IRXDYDNUSA-N 368.462 1.851 30 40 FDEB N#Cc1ccc(S(=O)(=O)NCC2(N3CCOCC3)CCCCC2)cc1 23653286 NIXFDYYAAXODJE-UHFFFAOYSA-N 363.483 1.872 30 40 FDEB O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])c(O)cc1O)C31CC1 100492686 RFANXZJDXURZHL-HGVGBWDHSA-N 369.333 1.537 30 40 FDEB C=CCNC(=O)NC(=O)CSc1nnnn1-c1ccc(Cl)cc1 3515515 MIBXUHZDJWASAE-UHFFFAOYSA-N 352.807 1.420 30 40 FDEB CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1 5363083 ZIQXXHQGFDVRMS-KRWDZBQOSA-N 362.386 1.872 30 40 FDEB Cc1nc(C/N=C(/O)N2CCO[C@@H](CN(C)CC(=N)O)C2)sc1C 331243484 OFLWZZBORMXJFP-LBPRGKRZSA-N 355.464 1.342 30 40 FDEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1O)C31CC1 5007169 AQLAKXNZQADAAK-LCLFPERTSA-N 353.334 1.832 30 40 FDEB N#Cc1ccc(N2CCCN(C3=NS(=O)(=O)c4ccccc43)CC2)nc1 1888853649 CJASFIJCYNCXBL-UHFFFAOYSA-N 367.434 1.614 30 40 FDEB O=C(O)COc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc1 409176980 CXPSWJQVXSYRLQ-ZRMXITSOSA-N 354.362 1.681 30 40 FDEB N#CC[C@]1(O)CCN(S(=O)(=O)c2ccnn2CCc2ccccc2)C1 598613558 JCHMANGACMIZDY-KRWDZBQOSA-N 360.439 1.165 30 40 FDEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(CCO)CC4)[C@H]3C[C@@H]12 20410616 OIXWLFJIDUVQFO-GQUPQBGVSA-N 362.514 1.911 30 40 FDEB biogenic C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCC(=O)O 59139886 IOWNESBZNANIEN-UHFFFAOYSA-N 374.418 1.477 30 40 FDEB COc1ccc2c(c1)CCCN2C(=O)Cn1nc(C)c(C)c(C#N)c1=O 29502383 SSZZEJRBEKYKJH-UHFFFAOYSA-N 352.394 1.720 30 40 FDEB C=CCN(CC=C)C(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O 2623280 GAORQFVYGDMJKV-FQEVSTJZSA-N 353.422 1.971 30 40 FDEB CCOC(=O)c1cc(C#N)c(SCC(=O)N[C@H](C)COC)nc1C 8776640 XJRGLEPBJGUZTE-SNVBAGLBSA-N 351.428 1.682 30 40 FDEB C=CCNS(=O)(=O)c1ccc(C(=O)N2CCO[C@@H](C(C)C)C2)cc1 95994549 UPJSDKMKPSXKCZ-MRXNPFEDSA-N 352.456 1.648 30 40 FDEB CCOC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2cc(C#N)ccc2F)C1 89983582 MFRKVLXXWNBHDI-CYBMUJFWSA-N 354.403 1.802 30 40 FDEB N#C[C@]1(CO)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccccc1 218152942 XCNFGRPRIJTOIM-SQNIBIBYSA-N 357.387 1.857 30 40 FDEB CN(C)c1cncc(O[C@H]2CCN(S(=O)(=O)c3ccc(C#N)cc3)C2)n1 225408221 OEOFKOOLCXWHHW-AWEZNQCLSA-N 373.438 1.256 30 40 FDEB C=C[C@@]12C=CCN3CC[C@]4(c5cc(O)ccc5NC(=O)[C@]4(C(=O)OC)C1)[C@H]32 1772820082 LGEFXJCPQAMQOD-DBOLQNLKSA-N 366.417 1.962 30 40 FDEB biogenic CCCCNC(=O)C[C@H]1S/C(=N/N=C/c2ccc(OC)cc2)NC1=O 12080329 NHHFNKZRQFBVTF-HIPSJFSSSA-N 362.455 1.923 30 40 FDEB C=CCn1c2cc(C)oc2c2cnn(CC(=O)N3CCOCC3)c(=O)c21 12145128 GTIQNFCAAIGFBL-UHFFFAOYSA-N 356.382 1.297 30 40 FDEB C=C(C)CN(CC)S(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1 32770573 IEKSHBFZSNDKTO-UHFFFAOYSA-N 358.485 1.714 30 40 FDEB COCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCCC1 2305050 PMOODWWXPZUASR-CQSZACIVSA-N 353.426 1.990 30 40 FDEB CN(CCC#N)C(=O)C1CCN(C(=O)CNC(=O)c2ccccc2)CC1 9341144 BVMNMYOTIRXWTH-UHFFFAOYSA-N 356.426 1.027 30 40 FDEB CCOc1cc(/C=N/n2cnnc2)ccc1OCC(=O)N1CCCCC1 7891866 ZCPFCVXMFMMWEI-SRZZPIQSSA-N 357.414 1.950 30 40 FDEB CCCOc1ccc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)cc1 20636223 KJUMDXOPYSEBLA-UHFFFAOYSA-N 365.393 1.542 30 40 FDEB NC1=NN(c2ccccc2)C(=O)/C1=N/Nc1ccc(C(=O)O)cc1[N+](=O)[O-] 35570562 WCUVUDBYHWMKJK-CPNJWEJPSA-N 368.309 1.380 30 40 FDEB CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@H]1[C@H](O)[C@@H](OC(C)=O)[C@]2(C)[C@]12CO2 76932198 AUGQEEXBDZWUJY-UVSUZTNJSA-N 366.410 1.125 30 40 FDEB in-vitro CC(C)[C@]12O[C@@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@]13C)C(=O)OC4)[C@H]2O 1569992304 DFBIRQPKNDILPW-FBKUQFNSSA-N 360.406 1.103 30 40 FDEB CCn1cnc2c(N3C[C@@H]4CN(c5ccc(C#N)cn5)C[C@@H]4C3)ncnc21 1888897786 RFVGWXJNAIFFNL-GASCZTMLSA-N 360.425 1.685 30 40 FDEB CCC[C@H]1[C@H](c2ccc(OC)cc2)C(C#N)(C#N)[C@]2(C#N)C[C@@]1(N)NC2=O 102717556 JQQIKQWMRUJFLZ-ZTTFOMCMSA-N 363.421 1.927 30 40 FDEB C#CCN(Cc1ccc(F)cc1)C(=O)C1=CN2CCS(=O)(=O)N=C2C=C1 58181536 YLWVWYWJJASBFU-UHFFFAOYSA-N 373.409 1.285 30 40 FDEB N#CC1(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)CCCCC1 5654130 BLPRLTVFFFQYAT-UHFFFAOYSA-N 369.377 1.168 30 40 FDEB CSc1nc(N2CCN(CCO)CC2)c2c(c1C#N)CC(C)(C)OC2 95477178 RSKCSJQONNAJSR-UHFFFAOYSA-N 362.499 1.641 30 40 FDEB N#Cc1cc([N+](=O)[O-])cnc1NCCCNc1ncc([N+](=O)[O-])cc1C#N 32829291 XUFPTQFZWCWNOV-UHFFFAOYSA-N 368.313 1.950 30 40 FDEB C=CCOc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)cc1 38756303 STNYEFMGXXPNLY-CQSZACIVSA-N 367.471 1.708 30 40 FDEB COc1cccc(OCC(=O)N2CCC[C@H](Oc3nccnc3C#N)C2)c1 225481333 FVSGEEKNBUQHEH-INIZCTEOSA-N 368.393 1.806 30 40 FDEB C[C@@]1(c2ccccc2F)NC(=O)N(CC(=O)N(CCC#N)CCC#N)C1=O 58183919 WWKNRTOULDBMMF-SFHVURJKSA-N 371.372 1.249 30 40 FDEB CCOC(=O)C1CCN(/C(O)=N/S(=O)(=O)c2ccc(C)cc2)CC1 3305986 BDPFLZKYPKUZGL-UHFFFAOYSA-N 354.428 1.873 30 40 FDEB NC(=O)COc1ccc(Cl)cc1C=Nn1c(O)nc2ccccc2c1=O 409358705 LGVLLSMVQYDZRT-UHFFFAOYSA-N 372.768 1.502 30 40 FDEB CN1Cc2ccccc2C[C@@H]1C(=O)N1CCN(c2ccccc2C#N)C(=O)C1 82098153 FUPKYPBXQNVBII-HXUWFJFHSA-N 374.444 1.790 30 40 FDEB C=CCn1c(S[C@H](C)C(=O)NC(N)=O)nc2sc(CC)cc2c1=O 2620340 GTQHLSPGIDESCA-MRVPVSSYSA-N 366.468 1.882 30 40 FDEB N#Cc1cccc(NC(=O)CN(C2CC2)S(=O)(=O)c2cccnc2)c1 30587920 SBUGDERKLTXCKZ-UHFFFAOYSA-N 356.407 1.745 30 40 FDEB NC(=S)N/N=C1/C(=O)N(CC(=O)Nc2ccccc2)c2ccccc21 100423370 GSQXLUBUNJFODJ-HMMYKYKNSA-N 353.407 1.209 30 40 FDEB C=CCN(C(=O)CCC(=O)O)[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O 18106480 FODXYACDACSCJX-CQSZACIVSA-N 360.366 1.207 30 40 FDEB CN(C)CCN1CCO[C@@H]2CN(C(=O)c3cccc(C#N)c3)CC[C@@H]2C1 96249596 NIUTWTQMMGXLOF-RTBURBONSA-N 356.470 1.283 30 40 FDEB CCN1C(=O)/C(=C\c2ccc(NC(C)=O)cc2)S/C1=N/n1cnnc1 33337111 MDVUXDKWTXTFDS-AAYFLQTKSA-N 356.411 1.992 30 40 FDEB N#Cc1c(N2CCN(CC(N)=O)CC2)nc(-c2ccco2)c2c1CCC2 6759663 KADQASRIYOLTLB-UHFFFAOYSA-N 351.410 1.309 30 40 FDEB CC(=O)OC[C@@]12CCC(C)=C[C@@H]1O[C@H]1[C@@H](N(C)C)[C@@H](O)[C@]2(C)[C@]12CO2 5461318 OUZMXLBDQGEHAL-JUKXBMAYSA-N 351.443 1.123 30 40 FDEB Cc1nnc2ccc(N3C[C@H]4CN(C(=O)c5cccc(C#N)c5)C[C@@H]4C3)nn12 1888897188 IZHKISQVGJHAHC-IRXDYDNUSA-N 373.420 1.513 30 40 FDEB COC[C@@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCOCC1 2353033 XWNCIKHETOJICQ-KGLIPLIRSA-N 370.409 1.652 30 40 FDEB N#Cc1ccc(C(=O)Nc2ccc([C@@H](O)[C@H]3COCC(=O)N3)cc2)cc1 67896867 OVNPOMNSGQUWBG-SJLPKXTDSA-N 351.362 1.359 30 40 FDEB biogenic,in-vitro CSCC[C@H](C(=O)/N=C1/NCCS1)N1C(=O)c2ccccc2C1=O 2633063 CSWJWAUMOHBVKM-GFCCVEGCSA-N 363.464 1.623 30 40 FDEB C=CCN1C(=O)c2ccc(C(=O)Nc3ccc(-n4cnnn4)cc3)cc2C1=O 7783559 ZUYZCSKFMNYQMS-UHFFFAOYSA-N 374.360 1.697 30 40 FDEB CCCCCCCCN1N=C(C)Cn2c1nc1c2c(=O)n(C)c(=O)n1C 97992552 JRXBBVAUWLJOIN-UHFFFAOYSA-N 360.462 1.990 30 40 FDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 100937146 SURXTEWHRCUHEE-MQCVIOBYSA-N 354.409 1.037 30 40 FDEB O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccco2)/C1=C(\O)c1ccco1 8738430 PIVVAQAKXRUOSI-IBOXJLQUSA-N 372.377 1.627 30 40 FDEB C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1OC 9324301 KPXBUFXHPUBFEH-UXBLZVDNSA-N 364.810 1.617 30 40 FDEB C=CCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccccc1C)C1=C(COC1=O)N2 4496005 LSUGZDVEPDETQR-CYBMUJFWSA-N 351.362 1.399 30 40 FDEB COc1cc(C#N)ccc1OCC(=O)N1C[C@H](C(N)=O)Oc2ccccc21 14163978 SBDOBSRZBRAMNQ-QGZVFWFLSA-N 367.361 1.225 30 40 FDEB CN(C)S(=O)(=O)c1ccc(NCC(=O)Nc2cccc(C#N)c2)cc1 5688827 VJDAGXDOVHERAV-UHFFFAOYSA-N 358.423 1.859 30 40 FDEB C=CCNC(=O)CN1CCN(C(=O)COc2ccc(Cl)cc2)CC1 53309335 HAQFEIFDDVISEZ-UHFFFAOYSA-N 351.834 1.165 30 40 FDEB CNS(=O)(=O)c1cc(NS(=O)(=O)c2ccccc2C#N)ccc1C 12605590 ONHSXJRAASJZFB-UHFFFAOYSA-N 365.436 1.576 30 40 FDEB CCOC(=O)N1CCc2c(sc(NC(=O)C3=COCCO3)c2C#N)C1 4280359 GZPURKUKBUSMLM-UHFFFAOYSA-N 363.395 1.961 30 40 FDEB C=CCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)C(C)C 32809926 QJBJRIOYSNGNII-UHFFFAOYSA-N 352.456 1.744 30 40 FDEB C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)C[C@H]3C=C(C[C@H](OC(=O)C=C(C)C)[C@@H]12)C(=O)O3 6293602 HSTUUCOYVIWGLJ-BEPZEHGKSA-N 374.389 1.765 30 40 FDEB CN(C)/N=C(\c1nc2ccc([N+](=O)[O-])cc2nc1O)[C@H](O)c1ccco1 8653569 YOVJYQOWSYMMOA-DQPIFXJKSA-N 357.326 1.836 30 40 FDEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)c(F)c1 101314745 YUFJURSGTVMYLD-LTUGMUNRSA-N 372.443 1.382 30 40 FDEB C=CCNS(=O)(=O)c1ccc2nc(NC(=O)[C@H]3CCCO3)sc2c1 1891213 KIELKTSDZFUBRE-GFCCVEGCSA-N 367.452 1.878 30 40 FDEB O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F)C1CC1 101306097 JVQJDLXUTOWJFS-BLCHQYFCSA-N 354.428 1.837 30 40 FDEB Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)o1 8412667 OJLRNWTYPBABAJ-UHFFFAOYSA-N 359.407 1.606 30 40 FDEB N#Cc1cc2c(N)c(C(=O)Nc3ccccc3C(N)=O)sc2nc1N 18247469 ZPLVGPGPJFQGJS-UHFFFAOYSA-N 352.379 1.684 30 40 FDEB N#C[C@@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@H]2c1ccc(Br)cc1 55220708 JQMUECXOAWSZJB-IACUBPJLSA-N 359.183 1.638 30 40 FDEB CC[C@@H](C)N(C(=O)COc1ccccc1C#N)[C@H]1CCS(=O)(=O)C1 4959157 GCBAKUCJDRSGBX-HIFRSBDPSA-N 350.440 1.751 30 40 FDEB C=CCN1C(=O)[C@@H]2[C@H](C(C)C)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@H]2C1=O 138012698 KKLGMHMENFHEAW-YGTYGHESSA-N 357.385 1.388 30 40 FDEB COC1(OC)N=C(N)[C@]2(C#N)[C@@H](c3ccccc3Br)[C@@]12C#N 103021020 IYKIDNLJJOXKMM-KWCYVHTRSA-N 361.199 1.884 30 40 FDEB CCOc1ccc(N2/C(=N\C(C)=O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 101309212 GSUYXYRJAHRDNT-RNJZADNYSA-N 354.453 1.707 30 40 FDEB C[C@H]1Oc2ccccc2C=C1/C=N/N1C(=S)N[C@@H]2CS(=O)(=O)C[C@H]21 105359033 NHXHRCKGGJREMZ-ZWJMTHQUSA-N 363.464 1.192 30 40 FDEB COc1cc(/C=C2/S/C(=N/C(C)=O)NC2=O)ccc1OCC(=O)O 4502471 SHRJTYBHVROOSN-WUXMJOGZSA-N 350.352 1.265 30 40 FDEB COc1cc(/C=N\N2CC(=O)N(c3ccccc3)CC2=O)cc(OC)c1 31794627 AWAVGRSCVMXBAX-JAIQZWGSSA-N 353.378 1.913 30 40 FDEB CCOc1ccc(C(=O)N2C[C@H]3CN(c4ccc(C#N)cn4)C[C@@H]3C2)nn1 1889138925 MVNJDPRBCAIWKY-HUUCEWRRSA-N 364.409 1.350 30 40 FDEB C=CCn1c(C)cc(C(=O)CN2CCN(C(=O)[C@H]3CCCO3)CC2)c1C 40162353 XMIOBBIEALGMCP-LJQANCHMSA-N 359.470 1.797 30 40 FDEB C=CCn1c(S[C@@H]2CCCCNC2=O)nnc1[C@H]1CCS(=O)(=O)C1 22283481 HGTIXXGTJZOANH-NWDGAFQWSA-N 370.500 1.127 30 40 FDEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1O 100201974 SKYKGDXCMYRMOX-HNRFAWNKSA-N 353.334 1.687 30 40 FDEB C[C@]12C=C[C@@H]([C@@H]3[C@]1(C)[C@@]1(C)O[C@]31C)n1c(=O)n(-c3ccccc3)c(=O)n12 104285171 QISZJRBZRTYOQY-AFVQWYAQSA-N 351.406 1.824 30 40 FDEB C#C[C@@](C)(CC)OC[C@@H](O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 22918251 HJEOOMUVEKUXHJ-RXVVDRJESA-N 374.481 1.712 30 40 FDEB N#Cc1ccc(OCC[C@H]2CO[C@H]3CN(CC(=O)N4CCCC4)C[C@@H]23)nc1 306134777 NYCBJUBOBDRTQU-BZSNNMDCSA-N 370.453 1.291 30 40 FDEB C=CCn1c(=O)[nH]c(O)c([C@H]2NCCc3c2[nH]c2ccc(OC)cc32)c1=O 9332262 VRCRRFUMGFWECB-MRXNPFEDSA-N 368.393 1.153 30 40 FDEB biogenic COc1ccc(OC)c([C@H]2C3=C(CCCC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)c1 18199470 HNXWKMYZXCXMMX-AWEZNQCLSA-N 369.377 1.645 30 40 FDEB Cn1cc([C@@H]2CN(S(=O)(=O)c3c(F)cc(C#N)cc3F)CCO2)cn1 97014349 CQBCMAHJIHZTOK-AWEZNQCLSA-N 368.365 1.332 30 40 FDEB COc1ccc([C@H]2C[C@@H](O)[C@@H](O)[C@@H]2NC(=O)c2ccc(C#N)cc2)cc1 72321704 ABLKNHNSIPMDCZ-NCXUSEDFSA-N 352.390 1.575 30 40 FDEB biogenic,in-vitro Cc1oc(-c2nc(C#N)c(N(C)CCC#N)o2)cc1S(=O)(=O)N(C)C 40267285 RIFJVFAKWNJXTF-UHFFFAOYSA-N 363.399 1.715 30 40 FDEB C=CCNC(=O)N1CC[C@@](C)(O)[C@@H](NC(=O)C2CC2)[C@@H]1c1ccccc1 604383125 NKVZNTWXZWPMKI-ABSDTBQOSA-N 357.454 1.975 30 40 FDEB biogenic,in-vitro N#Cc1ccc(N2CCC(N3CC(=O)N(CC(F)(F)F)C3=O)CC2)nc1 1888844230 FLQQIMSTRVPVBU-UHFFFAOYSA-N 367.331 1.749 30 40 FDEB Cn1ccc(N2CCC3(CCN(C(=O)C4(C#N)CCCC4)CC3)C2=O)n1 1565544298 DEENWHZPKFLULW-UHFFFAOYSA-N 355.442 1.850 30 40 FDEB COc1ccc(N=C[C@@H]2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)nn1 408532524 IHWPZQLFSJUKDI-GFCCVEGCSA-N 353.338 1.395 30 40 FDEB C=CCN1C(=O)C(=O)N(CC(=O)c2ccc(Br)s2)C1=O 9497842 SAZAVFABDPLXIA-UHFFFAOYSA-N 357.185 1.670 30 40 FDEB Cc1cc(C)n(-c2ccc(CNC(=O)Nc3nn(C)cc3C#N)cn2)n1 72314262 ULCMPAURBFQHDV-UHFFFAOYSA-N 350.386 1.811 30 40 FDEB N#Cc1nccnc1O[C@H]1CCN(C(=O)[C@@H]2OCCc3ccccc32)C1 225803432 KGXFUIISSSYLRD-WMLDXEAASA-N 350.378 1.642 30 40 FDEB Cc1cc(-c2n[nH]c(=S)n2/N=C/c2ccccc2OCC(=O)O)n[nH]1 5886231 VLIWVVDZZHEIKY-FRKPEAEDSA-N 358.383 1.985 30 40 FDEB COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 5271682 GFNBEBOPNBBWHI-VVMFYBRISA-N 374.871 1.588 30 40 FDEB N#Cc1ccc(/C=C2\SC(=S)N(N3C(=O)[C@@H]4C[C@H]4C3=O)C2=O)cc1 100939315 RZUWDHRMPDLLRF-OCAKLBGPSA-N 355.400 1.679 30 40 FDEB CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C/c1ccc(O)c(OCC)c1)N2 103336491 FJMSZVKRMTVJFY-XFXZXTDPSA-N 371.393 1.711 30 40 FDEB C#CCCN1CCN(C(=O)CCN2C(=O)[C@H](C)Oc3ccccc32)CC1 58181125 STKUMDLMMHJZEV-INIZCTEOSA-N 355.438 1.358 30 40 FDEB N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 101314226 PCIKGKFQFOBTCD-WBWGMUNBSA-N 367.427 1.336 30 40 FDEB CC(=O)N[C@H](CC(=O)OCC(=O)N[C@](C)(C#N)C(C)C)c1ccccc1 4219939 IAMGUMANKUJKKQ-VQIMIIECSA-N 359.426 1.852 30 40 FDEB C=CCn1c(=O)c2c(nc3n(-c4ccccc4F)c(C)cn23)n(C)c1=O 4370429 ROBLADPDRQLHOZ-UHFFFAOYSA-N 353.357 1.772 30 40 FDEB O=C(CN1CCCCC1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 6625583 LNHAGUWCHWKUOC-UHFFFAOYSA-N 364.471 1.582 30 40 FDEB NC1=C(c2nc3ccccc3c(=O)[nH]2)C(=O)CN1c1cccc(C(=O)O)c1 5694366 UIJCOEXLGOWYFD-UHFFFAOYSA-N 362.345 1.338 30 40 FDEB COc1cc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1O 4962475 ONTYAWFIYMXUBL-CXUHLZMHSA-N 365.367 1.930 30 40 FDEB CCN(Cc1ccc2c(c1)OCO2)C(=O)Cn1nc(C)c(C)c(C#N)c1=O 7385059 ITQUZHMZWPOZJD-UHFFFAOYSA-N 368.393 1.509 30 40 FDEB N#Cc1cccc(N2C[C@@]3(F)CN(C(=O)Cc4ccco4)C[C@@]3(F)C2=O)c1 306133788 MWKJTSHCWJWHAP-RBUKOAKNSA-N 371.343 1.999 30 40 FDEB CC1CCN(C(=O)CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)CC1 20795724 HATRGUIDJMHKJY-LJQANCHMSA-N 354.410 1.584 30 40 FDEB N#C[C@H]1C(=O)N=C(N2CCCC2)NC12CCN(Cc1ccccc1)CC2 20673336 FEAHJBFFFWDIJG-KRWDZBQOSA-N 351.454 1.743 30 40 FDEB N#Cc1cccc(S(=O)(=O)N[C@H]2[C@H](O)[C@H](O)C[C@@H]2c2ccccc2)c1 72321846 MJHIBQWZVZXTHN-BRSBDYLESA-N 358.419 1.114 30 40 FDEB biogenic,in-vitro CNC(=O)C[C@]1(O)CCCN(c2cccc(Br)c2C#N)C1 591620446 JVSPAUKZSKUMDR-OAHLLOKOSA-N 352.232 1.788 30 40 FDEB COc1ccc(CN2CC3(CN(C)C[C@@H]3c3n[nH]c(C)n3)C2)cc1C#N 1775957745 KVMUWQJDARGZBR-MRXNPFEDSA-N 352.442 1.525 30 40 FDEB CC(C)(Oc1ccc(C#N)cc1)C(=O)N1CCN(CC(=O)NC2CC2)CC1 84139846 NKLNXPVJJYQMST-UHFFFAOYSA-N 370.453 1.138 30 40 FDEB CCOc1ccc(C(=O)N2C[C@@H]3CN(c4ccc(C#N)cn4)C[C@H]3C2)nn1 1889138924 MVNJDPRBCAIWKY-GJZGRUSLSA-N 364.409 1.350 30 40 FDEB COCCN1CCCC2(CCN(C(=O)Cc3ccc(C#N)cc3)CC2)C1=O 1565554209 UFNOPBCPNCJIJY-UHFFFAOYSA-N 369.465 1.978 30 40 FDEB CN(C1CN(c2nccnc2C#N)C1)S(=O)(=O)c1cccc(Cl)c1 1775973017 CIILHFMCWHOIHM-UHFFFAOYSA-N 363.830 1.511 30 40 FDEB N#Cc1c(CCCNc2ccc(C(=O)NC3CC3)cc2[N+](=O)[O-])n[nH]c1N 9154240 GNIIHPRBVDZZOL-UHFFFAOYSA-N 369.385 1.709 30 40 FDEB COCCNc1ncc2c(n1)CC[C@H](NC(=O)c1cccc(C#N)c1)C2 306133028 LZLRJAPQFIPCTE-INIZCTEOSA-N 351.410 1.694 30 40 FDEB NC(=O)COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl 409404075 KAEFXQAIHIRRGH-KUDNYVPYSA-N 373.796 1.345 30 40 FDEB Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc(O)c1)C1=C(CCCC1=O)N2 18213172 KUYCPGZABAANGP-AWEZNQCLSA-N 353.378 1.354 30 40 FDEB CN(Cc1ccco1)C(=O)CN1C(=O)N[C@](C)(c2cccc(C#N)c2)C1=O 60346452 KEHGKJDZKQNULA-LJQANCHMSA-N 366.377 1.577 30 40 FDEB C=CCN1C(=O)CSc2cnn(CC(=O)Nc3cccc(C)c3)c(=O)c21 49006585 ONSXAXWSJNUJEU-UHFFFAOYSA-N 370.434 1.815 30 40 FDEB C=CCOc1c(Br)cc(/C=N/n2nnnc2N)cc1OC 5743741 JEVZMQNMRFWVIZ-VIZOYTHASA-N 353.180 1.473 30 40 FDEB CNC(=O)[C@H]1CN(C(=O)COc2ccccc2C#N)c2ccccc2O1 15617003 BWXMBIIXSVXYME-QGZVFWFLSA-N 351.362 1.477 30 40 FDEB CN(CC(=O)Nc1c(C#N)cnn1-c1ccccc1)CC(=O)NC(C)(C)C 58185170 IDTKTVOABVVOKE-UHFFFAOYSA-N 368.441 1.529 30 40 FDEB C[C@@H](OC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)Nc1ccccc1C#N 7675987 MBGYAXVBZYEGQE-LLVKDONJSA-N 362.345 1.979 30 40 FDEB COc1cc(C(=O)OCC(=O)NC2(C#N)CCCC2)cc2c1OCCO2 7699117 ZXOOZTRJHRWKPB-UHFFFAOYSA-N 360.366 1.576 30 40 FDEB COc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1OCC#N 409358881 LWRSXYYCGBYLQA-UHFFFAOYSA-N 350.334 1.895 30 40 FDEB Cc1cn2nc(N[C@H]3CCN(C(=O)c4sccc4C#N)C3)ccc2n1 582563241 OQHUTYRDFNAUCC-ZDUSSCGKSA-N 352.423 2.298 30 40 FDEB C=CCN1C[C@@H](C(=O)Nc2nc3c(s2)CCc2c-3cnn2C)CC1=O 12327256 WQZXGLODUCEBGA-JTQLQIEISA-N 357.439 1.615 30 40 FDEB Cn1nc(C2CCN(c3nc4sccn4c3C#N)CC2)n(C2CC2)c1=O 1888891029 ILOIYPSFPPOGNO-UHFFFAOYSA-N 369.454 1.882 30 40 FDEB CCOC(=O)CCc1c(C)nc(/N=C(\N)Nc2ccc(F)cc2)[nH]c1=O 20503061 VPRYGGNCOJSNLV-UHFFFAOYSA-N 361.377 1.771 30 40 FDEB Cn1cc(N2CCC[C@H](N3CCN(c4ncccc4C#N)CC3)C2=O)cn1 95401413 ILMXZUMYKOVOGF-KRWDZBQOSA-N 365.441 1.004 30 40 FDEB COc1cc(C(=O)N2CCC[C@@H]3CN(c4ccc(C#N)nn4)CC[C@H]32)on1 1775998561 YRUWVRXRWDIPBN-TZMCWYRMSA-N 368.397 1.476 30 40 FDEB COC(=O)c1ccc([C@H]2CC(=O)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1 16606534 SYHBDYUFZKQKFW-WNMQOVRZSA-N 371.389 1.729 30 40 FDEB CCc1cc(C(=O)OC)c(NC(=O)C[C@H]2S/C(=N\C)N(C)C2=O)s1 100640125 RYFDPSFBQBOYFS-JRELAMLQSA-N 369.468 1.985 30 40 FDEB N#Cc1ccsc1NC(=O)COC(=O)C1CCN(C(=O)C2CC2)CC1 25202296 XDSFTFAOJWQXOY-UHFFFAOYSA-N 361.423 1.750 30 40 FDEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1)C1CC1 5265603 MHGVJSIPDOXMGH-QPRSIOOTSA-N 350.465 1.694 30 40 FDEB O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccccc1)c1ccco1 9437085 RXFOTMPAOHAGHK-MRXNPFEDSA-N 357.362 1.867 30 40 FDEB CC(C)[C@H](NC(=O)[C@H](N)C(C)C)/C(O)=N/S(=O)(=O)c1ccc(N)cc1 31769660 HVIIIZLDYUDMFW-KGLIPLIRSA-N 370.475 1.038 30 40 FDEB COc1cc([N+](=O)[O-])cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c1O 35183094 HLAKIRBLWAVZFX-CXUHLZMHSA-N 365.367 1.930 30 40 FDEB N#Cc1cccc(C(=O)N2Cc3ccnn3[C@H](C(=O)N3CCCCO3)C2)c1 575403472 LTNZNRDHZNMPRE-KRWDZBQOSA-N 365.393 1.506 30 40 FDEB CCN(CC)c1ccc([C@@H]2[C@@H](C#N)C(=O)NC(=O)[C@@H]2[n+]2ccccc2)cc1 5014820 UJIQBQSDUPGAQL-GUDVDZBRSA-O 363.441 1.941 30 40 FDEB C=CCNC(=O)CN1CCC(Cn2c(C)nc3ccccc3c2=O)CC1 2086868770 FTQJAEVXLISICX-UHFFFAOYSA-N 354.454 1.719 30 40 FDEB N#Cc1cccc(NC(=O)c2c3c(nn2[C@H]2CCS(=O)(=O)C2)CCC3)c1 585188665 AUCJXUOFEWWRJC-AWEZNQCLSA-N 370.434 1.855 30 40 FDEB C[C@@H]1CCc2ccccc2N1CCNc1c(C#N)c(=O)n(C)c(=O)n1C 40116236 AFPWAPIZDDAAKO-CYBMUJFWSA-N 353.426 1.209 30 40 FDEB O=C1NC(=O)C(/C=N/c2ccccc2/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1 100707456 LWUXCTBTJNXSNX-ZEELXFFVSA-N 369.293 1.623 30 40 FDEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1OS(=O)(=O)c1ccccc1[N+](=O)[O-] 103669028 USLBQJSABIJWDJ-WTTBSCSTSA-N 364.335 1.022 30 40 FDEB CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1 101315518 JGKVDASCSFOTKU-KRGDBVFUSA-N 370.471 1.875 30 40 FDEB C=CCNC(=O)CN1CCN(C(=O)[C@H]2CCC[C@@H](C(F)(F)F)C2)CC1 44382479 IBGQXPGXAQCXQV-UONOGXRCSA-N 361.408 1.802 30 40 FDEB CCn1c(=O)/c(=C/c2cc(C)cc(C)c2)s/c1=C(\C#N)C(=O)NC1CC1 64110109 XXBCLNPPOXWPFC-AAFGQHAXSA-N 367.474 1.328 30 40 FDEB O=C(O)c1ccc(S(=O)(=O)/N=C(\O)NN2C[C@H]3CCC[C@H]3C2)cc1 77285350 DSNDPTBTZSQWJS-TXEJJXNPSA-N 353.400 1.224 30 40 FDEB in-vitro CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@H]1C[C@H]2CC[C@H]1C2 250701511 UXGPHGGQEIQWBL-UHAUCASRSA-N 356.513 1.928 30 40 FDEB NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1CCN1CCCC1=O 218530319 FKELBTSDRNZFFB-UHFFFAOYSA-N 368.462 1.945 30 40 FDEB C=CCN1/C(=N\C(=O)Cc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 101225098 KMOKRDQEJFRCCY-BKJYESAMSA-N 350.465 1.512 30 40 FDEB N#Cc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1 214310532 LXPMZXOZPSLLMH-NTEUORMPSA-N 357.391 1.453 30 40 FDEB C=CCNC(=O)C1CCN(C(=O)c2cc(OC)c(OC)c(OC)c2)CC1 243404860 MPDXMDIWBWDMSW-UHFFFAOYSA-N 362.426 1.867 30 40 FDEB O[C@H]1C=CC2(Oc3cccc4cccc(c34)O2)[C@@]23O[C@@]12[C@H](O)C=C[C@@H]3O 253476472 SNMGCHVOXFNCCF-BROHORATSA-N 352.342 1.037 30 40 FDEB biogenic,in-vitro C=CCN(CC=C)C(=O)COC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C 7673914 BICYNDOZHAHWEJ-UHFFFAOYSA-N 357.410 1.540 30 40 FDEB C[C@H]1Oc2ccccc2C=C1/C=N/N1C(=S)N[C@H]2CS(=O)(=O)C[C@H]21 9481410 NHXHRCKGGJREMZ-RTZQNPOPSA-N 363.464 1.192 30 40 FDEB CNC(=O)[C@H]1CN(CC(=O)Nc2cccc(C#N)c2)c2ccccc2O1 12514028 HPJDLTCPEYCDDL-QGZVFWFLSA-N 350.378 1.510 30 40 FDEB COc1ccc(S(=O)(=O)N=C2NCN(Cc3ccccc3)CN2)cc1 40387122 SMFHOQQFRZSEMX-UHFFFAOYSA-N 360.439 1.350 30 40 FDEB N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@H]2CC[C@H]1C2 245228902 INKMQMNENJIZJV-QJJGMHAWSA-N 353.469 1.186 30 40 FDEB C[C@@H](Oc1ccccc1)C(=O)NCC#CCOc1ccccc1C(N)=O 85558776 OLTQSJIUAAAODM-OAHLLOKOSA-N 352.390 1.751 30 40 FDEB COc1cc(/C=N/NC(N)=S)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 4894816 KISGXRAYCMLRBS-GIJQJNRQSA-N 374.378 1.990 30 40 FDEB COC(=O)[C@@H](CC(C)C)NC(=O)CSc1nc(N)c(C#N)cc1C#N 23584899 NSFQTDLCXJJUFD-GFCCVEGCSA-N 361.427 1.203 30 40 FDEB CC(C)Cn1c(N/N=C/c2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C 12559283 GBDBVLZSMARUID-AWQFTUOYSA-N 372.404 1.675 30 40 FDEB CC(C)OC(=O)C[N+](C)(C)CCN1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O 105961991 HUKYINNMCRPEPZ-KBPBESRZSA-N 357.858 1.532 30 40 FDEB O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@@H]2c2ccc(O)cc2)c2ccccc21 18201100 KQEKCZLFZFROSZ-CYBMUJFWSA-N 359.341 1.934 30 40 FDEB N#C[C@@H](C(=O)NCCCOCc1ccco1)c1nnc2n1CCCCC2 95455104 BEJZQTDCHAJTOD-OAHLLOKOSA-N 357.414 1.928 30 40 FDEB Cc1ccc(C(=O)Nc2nnc(SCC(=O)NO)s2)cc1[N+](=O)[O-] 90480084 YFJISDOJWNEBHY-UHFFFAOYSA-N 369.384 1.605 30 40 FDEB C=CCOc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(C)C(=O)[C@@H]45)[C@H]23)cc1 5443568 UKCDEGNATLJVJO-PTENTFFRSA-N 352.390 1.851 30 40 FDEB CC(C)(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)NCCC#N)C2=O)cc1 12983733 WBMQHDFLOOIMRU-IBGZPJMESA-N 356.426 1.781 30 40 FDEB CC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)OCC#N)cc1 9789637 RYSCZXBNVDFDHT-OAHLLOKOSA-N 350.396 1.499 30 40 FDEB C=CCN(Cc1ccccc1)C(=O)[C@H](C)NS(=O)(=O)c1cnn(C)c1 79069614 RNNWRDJPOXQDEC-AWEZNQCLSA-N 362.455 1.302 30 40 FDEB COc1ccc(/C(O)=C2\C(=O)C(=O)OC23C(=O)c2ccccc2C3=O)cc1 103884084 MOIDPQFDNBNMEX-PFONDFGASA-N 364.309 1.908 30 40 FDEB O=C1CCCC2=C1[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)n1ncnc1N2 12348869 XWLDINGFGWJKCI-HNNXBMFYSA-N 355.310 1.937 30 40 FDEB C=CCc1ccc(OC[C@@H](O)CN2C(=O)N[C@](C)(CC)C2=O)c(OC)c1 24091120 MMONFEQQLUXJHA-IFXJQAMLSA-N 362.426 1.884 30 40 FDEB COC(=O)[C@H](C)Oc1ccccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409408319 XQIVVIWLUNOMDZ-UCQBOQSVSA-N 368.389 1.768 30 40 FDEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1)C1CC1 15894366 JRTSOKZCUWIMHT-OJVXUPTESA-N 354.428 1.837 30 40 FDEB COC(=O)COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1OC 408748846 CGEKVICJSULGKE-LSCVHKIXSA-N 360.326 1.996 30 40 FDEB Cc1ccccc1[C@H]1C[C@@H](O)[C@@H](O)[C@@H]1NS(=O)(=O)c1cccc(C#N)c1 72321852 INYDRXFHLITUAO-NCXUSEDFSA-N 372.446 1.423 30 40 FDEB biogenic,in-vitro CNC(=O)[C@@H]1CCC[C@H]1NC(=O)N1CC[C@H](B2OC(C)(C)C(C)(C)O2)C1 1776007780 WZYHCVPSNQEKKN-BFHYXJOUSA-N 365.283 1.779 30 40 FDEB N#CC1(C(=O)N2CCC3(CC(NS(=O)(=O)C4CC4)C3)C2)CCCC1 1565544495 ISZQHNVEPUMAKB-UHFFFAOYSA-N 351.472 1.533 30 40 FDEB CN(CCC#N)C(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O 31634149 PUGISTPIZGJQAI-FQEVSTJZSA-N 364.405 1.979 30 40 FDEB C[C@H](CC#N)N(C)c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-] 72307690 YACCUFXZHYIOSX-GFCCVEGCSA-N 368.415 1.354 30 40 FDEB COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@H]1c1ccc(C)cc1 9304410 VUUQHZRGSFEDJD-MRXNPFEDSA-N 366.417 1.958 30 40 FDEB CC(C)(C)c1nnc(N/N=C/c2c(O)ccc3ccccc23)n(N)c1=O 16740124 BEAHRHLZGZQIFJ-KEBDBYFISA-N 352.398 1.954 30 40 FDEB Cc1cc(C(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)c(C)n1C1CC1 31457118 DDIZHIRIQZTQIS-UHFFFAOYSA-N 352.394 1.853 30 40 FDEB COCCNC(=S)NCCNc1nc2cc3c(cc2cc1C#N)OCO3 35292130 BYUHHCWZUHSQJU-UHFFFAOYSA-N 373.438 1.358 30 40 FDEB CS(=O)(=O)NCC[C@@H]1CN(Cc2ccccc2C#N)Cc2ccnn21 585112333 NEBCZAWMBSOPFT-QGZVFWFLSA-N 359.455 1.251 30 40 FDEB C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@@H]1c1cccnc1 15920490 MUDMWVMZEZNXFP-VIPLHTEESA-N 373.405 1.580 30 40 FDEB C=CCOc1ccccc1/C=C1\SC(=S)N([C@@H](CO)C(=O)O)C1=O 5373768 RSGQXMJBEMTGSU-LFTLCWSBSA-N 365.432 1.898 30 40 FDEB N#Cc1cccnc1N1C[C@@H]2CN(c3nc4c(cc3C#N)COCC4)C[C@H]2C1 2086992535 BHKLLQUSYAGSFH-QZTJIDSGSA-N 372.432 1.865 30 40 FDEB N#Cc1cccc(N2C[C@@]3(CCN(C(=O)CC4(O)CCC4)C3)CC2=O)c1 1565551695 QQXTUEWAJNRPRZ-IBGZPJMESA-N 353.422 1.819 30 40 FDEB C=CCN1C(=O)[C@H]2[C@H](CC(C)C)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 9044400 UODRRSHNGLIZDL-ULMVMLMRSA-N 353.422 1.639 30 40 FDEB N#Cc1ccc(CN2CCN(C(=O)c3cnc4ccccn4c3=O)CC2)cc1 14898253 PAJSZEUFRFPBKU-UHFFFAOYSA-N 373.416 1.524 30 40 FDEB N#Cc1ccnc(OC[C@H]2CCCN(CC3CCS(=O)(=O)CC3)C2)c1 1776000506 LMYJFEWDHPXOLY-KRWDZBQOSA-N 363.483 1.869 30 40 FDEB O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccccn1)c1ccccc1 5045445 CDKVKCXIQNIWFP-KRWDZBQOSA-N 368.389 1.669 30 40 FDEB CCOC1(OCC)N=C(N)[C@@]2(C#N)[C@H](c3ccc(OC)c(OC)c3)[C@]12C#N 100215377 KNEKXRYDDQMOLY-JQHSSLGASA-N 370.409 1.919 30 40 FDEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(CN2CCOCC2)o1 101021256 MREMLKNSZWUHNB-GLKLPLOUSA-N 355.394 1.253 30 40 FDEB C=CCN1C(=O)[C@H]2[C@H](C(C)C)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 101232398 KKLGMHMENFHEAW-QZNHQWIBSA-N 357.385 1.388 30 40 FDEB C[C@@]1(c2ccccc2F)NC(=O)N(CC(=O)N[C@](C)(C#N)C2CC2)C1=O 58195311 XNWFVZHHJOINBD-MSOLQXFVSA-N 358.373 1.401 30 40 FDEB CN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccccc1O 59523111 QBKGTNZQZSQHBY-MHWRWJLKSA-N 364.383 1.997 30 40 FDEB N#CC(C#N)=c1s/c(=C\c2cccc(F)c2)c(=O)n1C[C@H]1CCCO1 28748136 BADUEUDBAODAEN-HXIRNQQJSA-N 355.394 1.255 30 40 FDEB C=CCN1C(=O)[C@@H]2[C@@H]3C=Cc4cc(OC)ccc4N3[C@@H](C(C)=O)[C@@H]2C1=O 13723907 VBKZIUNJDQWOPM-MLHJIOFPSA-N 352.390 1.655 30 40 FDEB C=CCN1C(=O)C(=O)N(CC(=O)N[C@H](CC(C)C)c2ccccc2)C1=O 7470750 ISWRKFDWIIXPLX-OAHLLOKOSA-N 357.410 1.867 30 40 FDEB C#CCOc1c(Cl)cc(C=C2C(=O)NC(=S)NC2=O)cc1OCC 408808695 FDOYWKCTJJGNND-UHFFFAOYSA-N 364.810 1.665 30 40 FDEB C=C1CC[C@@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C/C=C1/C(=O)OC[C@H]1O 5664617 BOJKULTULYSRAS-SCYORDGVSA-N 350.455 1.963 30 40 FDEB in-vitro NC(=O)CN1C(=O)[C@](O)(CC(=O)/C=C/c2ccccc2)c2ccccc21 783815 RONPNHXUDQJRIH-CFGKVWFZSA-N 350.374 1.379 30 40 FDEB C#CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc3c(c1)OCO3)CC(=O)N2 4944459 NASXYTUXMKNLPF-JTQLQIEISA-N 355.375 1.698 30 40 FDEB CCOc1cc(C#N)ccc1OCC(=O)NCC(=O)NCc1ccco1 24181426 OZSUOGVXYOBMGJ-UHFFFAOYSA-N 357.366 1.361 30 40 FDEB Oc1ccccc1/C=N/CCNCCNCC/N=C/c1ccccc1O 104364281 DSIPJYFJXDMVGG-DFEHQXHXSA-N 354.454 1.815 30 40 FDEB C[C@@]1(c2ccco2)NC(=O)N(CC(=O)Nc2ccc(CC#N)cc2)C1=O 12855200 YNCPPINQKDYMDH-SFHVURJKSA-N 352.350 1.751 30 40 FDEB N#Cc1ccnc(N2CCN(C(=O)Cc3n[nH]c(=O)c4ccccc34)CC2)c1 13012924 PHFJZIBDSZCVMD-UHFFFAOYSA-N 374.404 1.081 30 40 FDEB COc1ccc([C@H]2C3=C(CCCC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1 4318784 UPOZAULDSDOWAC-HNNXBMFYSA-N 367.405 1.657 30 40 FDEB Cc1cc(C)c(C#N)c(SCC(=O)N2CCN(c3ncccn3)CC2)n1 9321957 ADNXSXJSSZHDKL-UHFFFAOYSA-N 368.466 1.801 30 40 FDEB N#CC(C#N)=c1s/c(=C/c2ccc(F)cc2)c(=O)n1C[C@H]1CCCO1 96297678 YLBRZAWFJLWVKE-FUXXUDPSSA-N 355.394 1.255 30 40 FDEB C[C@@H](c1ccccc1)[C@H](NCc1cc(O)n2ncc(C#N)c2n1)C(N)=O 1559872704 BKTLHTMIVKNKSW-ZBEGNZNMSA-N 350.382 1.054 30 40 FDEB O=C(C[N+]12CC=C(CO)[C@H]1[C@H](O)CC2)c1ccc(Br)cc1 5182196 LOKCFKNKOKYQJW-HMZVSMPESA-N 353.236 1.514 30 40 FDEB O=S(=O)(N=C1NCN(Cc2ccc3c(c2)OCO3)CN1)c1ccccc1 19959236 FGWWRYUTHWMMNA-UHFFFAOYSA-N 374.422 1.070 30 40 FDEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])c(O)cc1O 169682491 JWEYZPHISMAFPP-KIEBJJILSA-N 357.322 1.537 30 40 FDEB N#CCc1ccc(OC[C@@H](O)CN2C(=O)C[C@@]3(CCSC3)C2=O)cc1 58209136 XEMXVXGQTDDZPT-KBXCAEBGSA-N 360.435 1.375 30 40 FDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)NC2CCCC2)CC1 9316864 HLUPMDJGXJRKTJ-UHFFFAOYSA-N 362.455 1.517 30 40 FDEB COc1cccc2c1C(=O)C1=C(C2=O)c2c(O)cc(CO)cc2[C@@H](O)[C@@H]1O 1591299 ZJSLMQLVFYXGOW-UYAOXDASSA-N 368.341 1.134 30 40 FDEB biogenic,in-vitro O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@H]1C[C@H]2CC[C@H]1C2)C1CC1 245228929 JEMRGHJNCSVPJX-KYQOHUODSA-N 354.497 1.682 30 40 FDEB C=CCc1ccc(OC[C@@H](O)CN2C(=O)N[C@@](C)(C3CC3)C2=O)c(OC)c1 14251557 RSGXOCRJMWAZSY-YWZLYKJASA-N 374.437 1.884 30 40 FDEB O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N\NC(=S)NCCc1ccccc1 6474949 MPVJQKYOEISUTB-UHFFFAOYSA-N 369.406 1.958 30 40 FDEB Cc1cc(N2CCOCC2)nc(N2CCN(c3cccc(C#N)n3)CC2)n1 1888849939 POJRWAIWARFFKA-UHFFFAOYSA-N 365.441 1.215 30 40 FDEB C=C(Cl)COC(=O)CCNS(=O)(=O)c1ccc(NC(C)=O)cc1 22988120 UDYQWQNHHZQQFM-UHFFFAOYSA-N 360.819 1.609 30 40 FDEB Cn1cccc1Cc1nnc(SCC(=O)NO)n1-c1ccc(F)cc1 4270235 HTQPXBNNWSASNG-UHFFFAOYSA-N 361.402 1.933 30 40 FDEB C[C@H](Sc1ncc(C#N)c(N)n1)C(=O)c1ccc2c(c1)NC(=O)CO2 23106121 PZJHMEVEMUYWKE-QMMMGPOBSA-N 355.379 1.625 30 40 FDEB OCCN(CCO)C[C@@H](O)CON=C1c2ccccc2-c2ccccc21 26919843 KSNMZOZSQHLYCK-OAHLLOKOSA-N 356.422 1.084 30 40 FDEB C[C@@H](Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)C(=O)O 409404789 LZKNIKSTUXGLOX-BEYOIGNWSA-N 354.362 1.680 30 40 FDEB CS(=O)(=O)NCc1ccc(/C=N/NC(=S)Nc2ccccc2)o1 217039827 DKHKWXBZJFTONB-OQLLNIDSSA-N 352.441 1.649 30 40 FDEB CC(C)[C@@H]1CC[C@@H](C)[C@H](OC(=O)C[n+]2cccc(C(=O)NCCO)c2)C1 229898538 HBWIASDDPUEFOV-JFIYKMOQSA-O 363.478 1.700 30 40 FDEB C=CCSCC(=O)Nc1ccccc1C(=O)N1CCC(C(N)=O)CC1 56974757 ZKRGWIHCKBFPDX-UHFFFAOYSA-N 361.467 1.882 30 40 FDEB OC[C@@H]1O[C@H](C(/N=N\c2ccccc2)=N/Nc2ccccc2)[C@H](O)[C@@H]1O 5706531 OCAOTJBGQGWLFR-KAVWNPTQSA-N 356.382 1.677 30 40 FDEB N#Cc1c(NC(=O)CSc2nnc(O)[nH]c2=O)sc2c1CCCC2 2475920 ZHNZCOQTIFCDBT-UHFFFAOYSA-N 363.424 1.413 30 40 FDEB C=CCN1C(=O)/C(=C/NN2CCCC[C@H]2c2cccnc2)C(=O)NC1=S 5186760 UBBRIYUBOAVNPJ-ZQHYZAEZSA-N 371.466 1.426 30 40 FDEB Cc1cc(C)n2nc(C(=O)O[C@@H](C)C(=O)Nc3ccccc3C#N)nc2n1 8283008 HNLDSFUULMPVGA-LBPRGKRZSA-N 364.365 1.797 30 40 FDEB C=CCNC(=O)CN(Cc1ccc(Br)cc1)S(C)(=O)=O 408614071 YAFZIXXZICEDEY-UHFFFAOYSA-N 361.261 1.513 30 40 FDEB NC(=O)c1ccccc1OCC#CCNS(=O)(=O)c1cccs1 90743956 QGVPKMQPRKNZOA-UHFFFAOYSA-N 350.421 1.208 30 40 FDEB N#Cc1nccnc1O[C@H]1CCCN(C(=O)[C@H]2COc3ccccc3O2)C1 225482597 TXDHDQVGSAVJIU-SUMWQHHRSA-N 366.377 1.558 30 40 FDEB CC/C(C)=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(C)cc1 12436662 MOCAUUULGNHNLG-CIAFOILYSA-N 354.414 1.978 30 40 FDEB Cc1nccc(CNC(=O)N2CCN(c3cccc(F)c3C#N)CC2)n1 56472494 LEFBNHOVHCOBCJ-UHFFFAOYSA-N 354.389 1.828 30 40 FDEB C=CCn1c(S[C@H](C)C(=O)NC(=O)NCC)nc2ccccc2c1=O 3521734 VHUNFMRYTYDVRC-LLVKDONJSA-N 360.439 1.909 30 40 FDEB CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12C(=O)Nc1ccc(F)cc12 5302071 MIOHUQBNOQIAFH-LJQANCHMSA-N 372.352 1.786 30 40 FDEB C#CCN(C[C@@H]1CCCO1)C(=O)NCc1cccnc1-n1ccnc1C 72268231 MHBNPUORDVJJMN-KRWDZBQOSA-N 353.426 1.900 30 40 FDEB C[C@@H]1C(O)=NCCN1/C(O)=N/Cc1cccc(N2CCCS2(=O)=O)c1 329685996 BDTGFQQRAIVDTK-GFCCVEGCSA-N 366.443 1.301 30 40 FDEB CC1(C)OB([C@H]2CCN(C(=O)c3ccccc3OCC(N)=O)C2)OC1(C)C 1776007526 JMGVAYHOLNGHBF-ZDUSSCGKSA-N 374.246 1.859 30 40 FDEB COC(CNC[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@@H]3C[C@@H]21)OC 12884841 QYBZORASFQWCSU-DFOVFBODSA-N 353.459 1.722 30 40 FDEB biogenic C[n+]1cc(C(=O)NCCC[N+](C)(C)Cc2ccccc2)ccc1/C=N/O 1749666 MRICCXXBEVJJST-UHFFFAOYSA-P 356.470 1.716 30 40 FDEB Cc1nc(N2CC[C@@H]3CN(c4ccc(C#N)cn4)C[C@H]32)c2cnn(C)c2n1 1889149200 GWECFVIUZUGAAN-GDBMZVCRSA-N 360.425 1.654 30 40 FDEB CCn1c(N/N=C(C)/C=C/c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 726072 NZFDGGRFGFACSP-CHBUXZQWSA-N 352.398 1.944 30 40 FDEB biogenic COc1ccccc1/C=N\N=C(N)/C(N)=N\N=C/c1ccccc1OC 8616579 DGBQPAHBQZCXFP-IINORCHSSA-N 352.398 1.786 30 40 FDEB CCn1cc(C#N)c(=O)n(CC(=O)N[C@H](C)c2ccc(C(C)C)cc2)c1=O 10853374 QCBGINMQQMFCHC-CQSZACIVSA-N 368.437 1.902 30 40 FDEB CC(=O)c1cccc(S(=O)(=O)N2CCN(c3ncccc3C#N)CC2)c1 24045071 GESJIHPAERGCQU-UHFFFAOYSA-N 370.434 1.667 30 40 FDEB N#Cc1cccc(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1 14083303 LLWGJNQAAXBBKP-UHFFFAOYSA-N 366.446 1.936 30 40 FDEB C=CCn1c(S[C@H]2CCCCNC2=O)nnc1[C@H]1CCS(=O)(=O)C1 22283482 HGTIXXGTJZOANH-RYUDHWBXSA-N 370.500 1.127 30 40 FDEB C=CCn1nnnc1NCc1cc(Cl)c(OCC(N)=O)c(OCC)c1 7601884 SMLQIKPWUCXOKM-UHFFFAOYSA-N 366.809 1.387 30 40 FDEB Cc1cnc(NC(=O)c2cccc(S(=O)(=O)NCCC#N)c2)s1 24969004 MLTGPKOZPKADEM-UHFFFAOYSA-N 350.425 1.896 30 40 FDEB COc1ccc(CCC(=O)N2CCN(CC(=O)N(C)CCC#N)CC2)cc1 58209855 MRZROGQWLNSELU-UHFFFAOYSA-N 372.469 1.144 30 40 FDEB N[C@]1(C(F)(F)F)N[C@](N)(C(F)(F)F)C(F)(F)C(F)(F)C1(F)F 104224770 DPVNZQBYNZOPML-WHFBIAKZSA-N 359.114 1.930 30 40 FDEB CC(C)OC(=O)C[N+](C)(C)CCN1C(=O)[C@H]2CC=C(Cl)C[C@H]2C1=O 26957444 HUKYINNMCRPEPZ-UONOGXRCSA-N 357.858 1.532 30 40 FDEB CC(=O)NC[C@H]1CC[C@@]2(COCCN(Cc3ccc(OCC#N)cc3)C2)O1 306144201 YZAIOLONHDNWFK-WOJBJXKFSA-N 373.453 1.475 30 40 FDEB O=C1C=C(N2CCN(c3ccccn3)CC2)C(=O)c2c(O)ccc(O)c21 1636344 HEWUHYSMTMXSKM-UHFFFAOYSA-N 351.362 1.578 30 40 FDEB in-vitro COc1ccc(/C=N\N=C(N)\C(N)=N\N=C\c2ccc(OC)cc2)cc1 102547713 JOTHQBVZJPFMIH-ZCJKAFFOSA-N 352.398 1.786 30 40 FDEB Cc1ccccc1S(=O)(=O)/N=C(\O)CS[C@H]1CCS(=O)(=O)C1 48425054 ODFVMLZHZAKQJP-NSHDSACASA-N 363.482 1.561 30 40 FDEB COc1ccc(S(=O)(=O)N=C2NCN([C@@H]3CCCC[C@H]3C)CN2)cc1 40387104 ZEDXQWDVOMQCEK-CZUORRHYSA-N 366.487 1.728 30 40 FDEB CC(C)(C)n1cnc(N/C(O)=N/Cc2ccnc(N3CCOCC3)c2)n1 329760394 QCNGHKLBAPNGLZ-UHFFFAOYSA-N 359.434 1.791 30 40 FDEB O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F)C1CC1 18020615 SJMFVAXABCVSMA-WBWGMUNBSA-N 372.418 1.976 30 40 FDEB C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 6507053 VHRSUDSXCMQTMA-IZBRYJPGSA-N 374.477 1.804 30 40 FDEB in-vitro CCN(CC)c1ccc(/C=C/C(=O)c2c(O)n(C)c(=O)n(C)c2=O)cc1 5370764 ZPSNUQMUDMEQDU-FMIVXFBMSA-N 357.410 1.532 30 40 FDEB S=C(N/N=C\c1ccc2c(c1)OCO2)N/N=C\c1ccc2c(c1)OCO2 33707592 JSJJJQZUCHRWIY-DZWUWFSDSA-N 370.390 1.976 30 40 FDEB CC(=O)NCCc1ccc(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)s1 30516036 MGEZINIRQZPICC-UHFFFAOYSA-N 358.423 1.355 30 40 FDEB Cc1ccc(CN2/C(=N\C(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 101301876 WEWWHYDYORMKIC-KRGDBVFUSA-N 363.464 1.506 30 40 FDEB C=CCn1c(N/N=C/c2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C 3893386 FPSKDPKXHYYNQM-VXLYETTFSA-N 356.361 1.205 30 40 FDEB COc1cc(/C=C/C(=O)OCC(=O)NC[C@@H]2CCCO2)ccc1OCC#N 6052162 KQOLYUPTROJUCJ-ZKKXHLJNSA-N 374.393 1.449 30 40 FDEB C=CCN1CCN(CC2=C(C(=O)OC)[C@H](c3ccccc3)NC(=O)N2)CC1 67286666 JTYBBOZZTPFUPD-SFHVURJKSA-N 370.453 1.271 30 40 FDEB CS(=O)(=O)CCS(=O)(=O)/N=C(\O)CCn1ccc2ccccc21 95431403 YWSZYIHQJMIXEO-UHFFFAOYSA-N 358.441 1.362 30 40 FDEB CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2cccs2)n1N 7979790 AYIFSFRNXAVBOS-CQSZACIVSA-N 350.473 1.867 30 40 FDEB CC1=CC(=O)/C(=C\Nc2ccc3c(c2)N(S(C)(=O)=O)CCC3)C(=O)O1 1547200871 MPIJYFTUTHPKHF-GXDHUFHOSA-N 362.407 1.724 30 40 FDEB CCN1C(=O)[C@H]2CN(Cc3ccc(C#N)cc3)CCN2C12CCOCC2 1772595241 FWLLZBAHUTUMHS-GOSISDBHSA-N 354.454 1.413 30 40 FDEB COc1ccccc1-c1nc(SCC#N)c2c(=O)n(C)c(=O)n(C)c2n1 4341357 SYAFCUHHIFPHGL-UHFFFAOYSA-N 369.406 1.318 30 40 FDEB C=CCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cc(OCC)ccc21 100875054 XDMKPRMIIGOJPX-HNENSFHCSA-N 373.434 1.864 30 40 FDEB C#CCNS(=O)(=O)c1cccc(C(=O)Nn2cnc3ccccc32)c1 40019979 VBVJEKNKDWAUGY-UHFFFAOYSA-N 354.391 1.332 30 40 FDEB CCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N1CCOCC1 101451771 ZGEXMBLCFIQMES-INIZCTEOSA-N 369.506 1.736 30 40 FDEB N#Cc1ccc(S(=O)(=O)/N=C(\O)[C@@H]2COCCO2)cc1C(F)(F)F 48514315 RKBDRNWDKLOPFF-NSHDSACASA-N 364.301 1.638 30 40 FDEB CN(C)S(=O)(=O)c1cccc(N/C(S)=N/CCCn2ccnc2)c1 13638303 HMQMPFZTVSMEBN-UHFFFAOYSA-N 367.500 1.921 30 40 FDEB COCC/N=C(/S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 13865655 STSCSSSTZMBPSU-UHFFFAOYSA-N 367.456 1.622 30 40 FDEB COc1nc(N/N=C/c2c(C)[nH]c3ccccc23)nc(N2CCOCC2)n1 4363302 KLUYNPHFUCFFPZ-YBFXNURJSA-N 367.413 1.953 30 40 FDEB N#Cc1cccc(N2CCOC[C@@]3(CCCN(c4nncs4)C3)C2)n1 96229093 BVOBATDNTRWRLB-KRWDZBQOSA-N 356.455 1.928 30 40 FDEB C=CCNC(=O)NC(=O)CSc1nc2ccsc2c(=O)n1CC=C 11271578 GUTLIMHELFTJIZ-UHFFFAOYSA-N 364.452 1.748 30 40 FDEB N#CC1(C(=O)N2CCOC[C@]3(C[C@@H](Cn4ccnc4)CO3)C2)CCCC1 1565544428 KNNTWOKZZQLVCF-LPHOPBHVSA-N 358.442 1.601 30 40 FDEB CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 100937169 NDSKNMBPIYREKY-CSBNQFNMSA-N 368.436 1.427 30 40 FDEB N#Cc1ccc(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1 3291698 OVPBNMFPNLAJEB-UHFFFAOYSA-N 367.361 1.293 30 40 FDEB Cc1ncoc1C(=O)N1C[C@@H]2OC[C@H](CCOc3ccc(C#N)cn3)[C@@H]2C1 248015534 HGTNKXYHJZQLLC-JYJNAYRXSA-N 368.393 1.806 30 40 FDEB C=CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cc(-c3ccccc3)cn2)[C@H]1O 952844634 CXNKYZHRJXCWCT-HSFUPAIVSA-N 370.409 1.061 30 40 FDEB biogenic,in-vitro N#Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)o2)cc1 31873621 VOABLUSDADTFBY-UHFFFAOYSA-N 361.379 1.424 30 40 FDEB CC(C)NC(=O)c1cccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@H]3S2)c1 71328636 QFUGVABUTVNXMV-QWHCGFSZSA-N 353.469 1.314 30 40 FDEB COc1ccc(N2/C(=N/C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 5205393 RWXCQBJCPMJCAN-XJFZTKQQSA-N 366.464 1.707 30 40 FDEB C=CCN1C(=O)N/C(=C/c2ccc(OCC(=O)OCC)c(OC)c2)C1=O 409141065 TZLHXWCXZUDHPA-UKTHLTGXSA-N 360.366 1.716 30 40 FDEB Cc1[nH]c2ccnn2c(=O)c1CC(O)=Nc1nc2c(s1)CN(C)CC2 329167865 IVUZEQQMXDEROG-UHFFFAOYSA-N 358.427 1.606 30 40 FDEB C=CCN1C(=O)/C(=C\c2ccc(O)c(Br)c2)C(=O)NC1=S 15012420 KBNOBRVRIIZJJF-TWGQIWQCSA-N 367.224 1.967 30 40 FDEB C[C@@H]1CN(S(=O)(=O)CCNc2ccc(C#N)cc2[N+](=O)[O-])C[C@@H](C)O1 40091257 GCQBXADRAVIDET-VXGBXAGGSA-N 368.415 1.317 30 40 FDEB N#Cc1ccc(OC[C@H](O)CN2CCN(C(=O)N3CCCCC3)CC2)cc1 23356774 XKTNNYYRXLJRPI-GOSISDBHSA-N 372.469 1.521 30 40 FDEB C=CCC1(OC(C)=O)C[C@@H]2C(=O)C(=O)[C@@H](C1)N2OC(=O)c1ccccc1 104215419 HJHJIHHVMPTNQS-HUUCEWRRSA-N 357.362 1.621 30 40 FDEB C[C@@H](Oc1cccc(C#N)c1)C(=O)N1CCC[C@@H]1C(=O)NCC(F)(F)F 65498204 LAEOXCXBKDAIFC-BXUZGUMPSA-N 369.343 1.995 30 40 FDEB CCS(=O)(=O)/N=C(\O)COc1ccc(I)cc1 71899725 RKJFECWCVHGBJD-UHFFFAOYSA-N 369.180 1.976 30 40 FDEB N#Cc1ccc(N2CCC[C@H](S(=O)(=O)N3CCc4ccccc43)C2)nn1 95999622 ASVGTFYYUIGBRB-INIZCTEOSA-N 369.450 1.710 30 40 FDEB CC(C)NC(=O)c1cccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1 71328633 QFUGVABUTVNXMV-OLZOCXBDSA-N 353.469 1.314 30 40 FDEB C=C(C)CNC(=S)NNc1ccc(S(=O)(=O)NC(C)(C)C)cn1 40073262 MXYOKYNFBIDUBP-UHFFFAOYSA-N 357.505 1.526 30 40 FDEB O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1O 222251260 SKYKGDXCMYRMOX-VEKNJGPFSA-N 353.334 1.687 30 40 FDEB CC1(C)OB([C@@H]2CCN(C(=O)N[C@@H]3CCC[C@H](C(N)=O)C3)C2)OC1(C)C 1776007429 BZKDLMWDFAVVLM-BFHYXJOUSA-N 365.283 1.908 30 40 FDEB Cc1cc(C(=O)N[C@@H]2CCC(=O)NC2(C)C)nn1-c1cccc(C#N)c1 619799354 KJYBBAMILOATNT-MRXNPFEDSA-N 351.410 1.839 30 40 FDEB S=C(NCCN1CCOCC1)N/N=C/c1ccccc1Br 20786429 ILTVQEATZNAMKJ-GZTJUZNOSA-N 371.304 1.579 30 40 FDEB C=CCn1c(S[C@@H](C)C(=O)NC(=O)NCC)nc2ccsc2c1=O 8937313 OLFPJGCNJYBMTP-VIFPVBQESA-N 366.468 1.970 30 40 FDEB CC1CCC2(CC1)NC(=O)N(NC(=O)[C@@H](C)Oc1ccc(C#N)cc1)C2=O 18023342 HHYLOWMHMJGKCT-FWHMADFJSA-N 370.409 1.857 30 40 FDEB COC(=O)[C@@]1(C#N)[C@@H]2C=CC(C(C)=O)=CN2[C@@H](C(N)=O)[C@@H]1c1ccccc1 1057557 CXIRNTQAPOAOHF-LJCCNALRSA-N 365.389 1.034 30 40 FDEB N#CCN(C(=O)CSc1nnc(C(F)(F)F)n1N)c1ccccc1 23420452 YDXATSNFPHVNIT-UHFFFAOYSA-N 356.333 1.660 30 40 FDEB COC[C@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCOCC1 2353034 XWNCIKHETOJICQ-UONOGXRCSA-N 370.409 1.652 30 40 FDEB C=CCN1/C(=N/C(=O)c2ccc(OC)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21 13624983 WDONSPCOXWHSFW-QPRSIOOTSA-N 366.464 1.592 30 40 FDEB CC(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1 4123550 CIACCBJOGCAQLT-MRXNPFEDSA-N 364.829 1.957 30 40 FDEB C=CCn1c(=O)c2c(nc3n2CCN3c2cc(C)ccc2C)n(C)c1=O 10233789 XHNFLNJEUBEDMJ-UHFFFAOYSA-N 351.410 1.851 30 40 FDEB CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1 5267832 NRAQPVLRBZSCKI-HJPHCXOUSA-N 367.496 1.764 30 40 FDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 100937140 SURXTEWHRCUHEE-SXKQFYSNSA-N 354.409 1.037 30 40 FDEB N#C[C@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@H]2c1ccccc1Br 100215322 UXSXWGYSZGDEQT-FPMFFAJLSA-N 359.183 1.638 30 40 FDEB NC(=S)N/N=C1\C(=O)N([C@H]2OC(=O)c3ccccc32)c2ccccc21 100563491 WHAZCARJFYRYAD-CCNLRRDASA-N 352.375 1.440 30 40 FDEB Cc1cccc(S(=O)(=O)N[C@H]2CCc3nnc(C(C)C)n3C2)c1C#N 96000646 REMMUNGZSPRDDA-ZDUSSCGKSA-N 359.455 1.875 30 40 FDEB C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)NCCC#N)C1=O 31632883 FSZUGGJKIWQHMH-IBGZPJMESA-N 350.378 1.637 30 40 FDEB Cn1ccnc1[C@@H]1[C@@H](CNc2cncc(C#N)n2)CCC(=O)N1C1CC1 596561818 MCHMYOWIOINCDO-PXAZEXFGSA-N 351.414 1.636 30 40 FDEB CN1CCN(CC#CCOC2CCN(c3cccc(C#N)n3)CC2)CC1 1889093086 UKBGKTFTBSLISW-UHFFFAOYSA-N 353.470 1.189 30 40 FDEB COC[C@H](C)C(=O)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 103635162 NJJJZDDXOYRTAV-QMMMGPOBSA-N 350.318 1.664 30 40 FDEB CCOC(=O)Cc1cc(=O)[nH]c(/N=C(/N)Nc2cccc(Cl)c2C)n1 24203487 RDQZDRPIBHVFBZ-UHFFFAOYSA-N 363.805 1.896 30 40 FDEB CN(C)C(=O)[C@H]1CN(S(=O)(=O)c2cccc(C#N)c2)c2ccccc2O1 14093715 LZVYAZBRRPHSJN-QGZVFWFLSA-N 371.418 1.603 30 40 FDEB COc1ccc(N2/C(=N/C(C)=O)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1 5375411 WTTWSNJTLGTVOM-OBWZAWMFSA-N 370.452 1.325 30 40 FDEB CCn1nccc1[C@H]1NC(=O)CC[C@H]1NC(=O)c1ccc(F)c(C#N)c1 594739775 MNZIRHDXRQHARS-PBHICJAKSA-N 355.373 1.663 30 40 FDEB CCn1nccc1[C@H]1NC(=O)CC[C@@H]1NC(=O)c1ccc(F)c(C#N)c1 594739778 MNZIRHDXRQHARS-YOEHRIQHSA-N 355.373 1.663 30 40 FDEB CNS(=O)(=O)C[C@H]1CCCN(C(=O)NCc2ccc(C#N)c(F)c2)C1 585123319 NYLJFTWCCOWSIV-ZDUSSCGKSA-N 368.434 1.168 30 40 FDEB N#Cc1ccc(N2CCC(NC(=O)NCC3(O)CCCCC3)CC2)nc1 103615972 OPLCTZKMDHPYNP-UHFFFAOYSA-N 357.458 1.916 30 40 FDEB Cc1nnc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C#N)c1C 24052925 VVOXSILOBBLBMI-UHFFFAOYSA-N 374.422 1.778 30 40 FDEB CN(C(=O)CN1CCN(C(=O)CCc2ccccc2)CC1)C(C)(C)C#N 58331553 AYVKAXQMWLOYGA-UHFFFAOYSA-N 356.470 1.524 30 40 FDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl 5306015 HTPSJVGUTKSDNQ-PDOPJTIDSA-N 358.872 1.957 30 40 FDEB C=CCN1C(=O)/C(=C/c2ccc(O)c(Br)c2)C(=O)NC1=S 4724052 KBNOBRVRIIZJJF-RMKNXTFCSA-N 367.224 1.967 30 40 FDEB C=CCN1C(=O)NC(=O)/C(=C(/C)NCCc2c[nH]c3ccccc23)C1=O 5624590 ZFDMJMSSYAGEBL-FOWTUZBSSA-N 352.394 1.838 30 40 FDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2 96458316 AQPMZZQHBSDRCL-BQEFIRIJSA-N 368.436 1.079 30 40 FDEB C=C[C@@H](C)[C@H](C)C(=O)NCC1(O)CCN(C(=O)Cc2cscn2)CC1 1775991732 MMUXQUYQFCNRRV-KGLIPLIRSA-N 365.499 1.614 30 40 FDEB C=C(C)Cn1c(=O)c2c(nc(Br)n2[C@@H](C)C(C)=O)n(C)c1=O 12422026 LEZXUTRSTQJNTR-QMMMGPOBSA-N 369.219 1.385 30 40 FDEB CC(C)c1ncnc(N2C[C@H]3CN(c4nccc(C#N)n4)C[C@H]3C2)c1F 1888855824 PMOGMDSEZNATSI-BETUJISGSA-N 353.405 1.973 30 40 FDEB N#Cc1ccnc(N2C[C@H]3CN(S(=O)(=O)Cc4ccccc4)C[C@H]3C2)c1 1888869610 PUALTEUVAGVSOQ-HDICACEKSA-N 368.462 1.851 30 40 FDEB Cc1cncc(N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)n1 1889085903 MAQXAATXAHYAQV-UHFFFAOYSA-N 371.529 1.800 30 40 FDEB COCCCNc1oc(-c2ccc(S(=O)(=O)N(C)C)cc2)nc1C#N 12421015 WVTMNNWRWXLWIB-UHFFFAOYSA-N 364.427 1.912 30 40 FDEB COC(=O)c1cc([N+](=O)[O-])cn(CC(=O)N(CC#N)c2ccccc2)c1=O 40152414 KNCBJWSZDLOWRK-UHFFFAOYSA-N 370.321 1.100 30 40 FDEB N#Cc1[nH]c(=O)n(-c2ccccc2)c(=N)c1/N=C/c1ccc2c(c1)OCO2 100937785 DMERIEOSTOEQSO-TVZPUZCESA-N 359.345 1.996 30 40 FDEB C=N[C@H](C(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 9212388 FZECHKJQHUVANE-OXIQGZBJSA-N 361.423 1.060 30 40 FDEB biogenic CC(C)(C)OC(=O)NCCNC(=O)[C@H]1CCCN(c2ncccc2C#N)C1 57858021 VCBCTJGGCMJNRK-HNNXBMFYSA-N 373.457 1.811 30 40 FDEB COC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1C#N 12982387 ZLKLOUDKWZYECE-MRXNPFEDSA-N 356.403 1.847 30 40 FDEB C#CCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 17797643 IKCLXHPADRSVFO-UHFFFAOYSA-N 360.479 1.716 30 40 FDEB COC(=O)[C@H](C)Oc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1 409353997 WECHWKLPZFXIOU-LBPRGKRZSA-N 367.361 1.925 30 40 FDEB Cc1ncsc1C/N=C(/O)N1CCO[C@H](c2ccnc(N(C)C)n2)C1 329699909 GIGAIZCAGFLJPS-ZDUSSCGKSA-N 362.459 1.795 30 40 FDEB COc1ccc(C(=O)OCc2cc(C#N)ccc2F)cc1S(N)(=O)=O 11295375 QQXIGOFASHKSAJ-UHFFFAOYSA-N 364.354 1.710 30 40 FDEB C=CCN1/C(=N\C(=O)CCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 101224979 IIEDWVBYPNEZPQ-YTRIFDNDSA-N 364.492 1.902 30 40 FDEB N#CC(C#N)=c1s/c(=C\c2ccccc2F)c(=O)n1C[C@H]1CCCO1 32666018 HCDKSAQKKRDPNA-MEFZMRIGSA-N 355.394 1.255 30 40 FDEB COC1=C(NCc2ccco2)C(=O)C(OC)=C(NCc2ccco2)C1=O 1680315 IRAGIFBFFQIMNH-UHFFFAOYSA-N 358.350 1.620 30 40 FDEB CO[C@H]1O[C@H]2C[C@H](c3ccccc3)O[C@@H]2[C@H](OS(C)(=O)=O)[C@@H]1N=[N+]=[N-] 6126686 MUSCQDNHHLDDOY-DBWOOVFOSA-N 369.399 1.912 30 40 FDEB CCOC(=O)/C(=N/Nc1ccc(S(=O)(=O)N(CC)CC)cc1)C(C)=O 100206346 OGQDBPOTQYIAGX-OBGWFSINSA-N 369.443 1.637 30 40 FDEB COc1cc(OC)c([N+](=O)[O-])cc1/C=N/N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 105420786 UUTMQKAOZZUVOM-ZKJAJDKJSA-N 371.349 1.753 30 40 FDEB CCOC(=O)/C(=N\Nc1ccccc1Cl)N(C)[C@@H]1CCS(=O)(=O)C1 5576775 JFFYBEQHEOZHTD-VVLNONDKSA-N 373.862 1.747 30 40 FDEB N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 6660152 LLAANVIEEMIHIU-AMHNQIPVSA-N 369.855 1.855 30 40 FDEB N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1 6658646 ZJUJTRQBUUDYIP-QPEQGOCJSA-N 353.400 1.341 30 40 FDEB COc1cc(C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)cc2c1OCCO2 6606575 AQCFHEIOJFKFBN-GOSISDBHSA-N 362.382 1.678 30 40 FDEB N#C[C@@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@@H]2c1ccccc1Br 55246594 UXSXWGYSZGDEQT-MRVWCRGKSA-N 359.183 1.638 30 40 FDEB N=C(N/N=C\c1ccc2c(c1)OCO2)N/N=C\c1ccc2c(c1)OCO2 73100846 ASJXDSRAVCLDAQ-DWVBSFERSA-N 353.338 1.626 30 40 FDEB CN(Cc1ccc(/C=N/NC(=S)Nc2ccccc2)o1)S(C)(=O)=O 217039878 BLJBEZZPFPBYRA-MHWRWJLKSA-N 366.468 1.992 30 40 FDEB N#CC[C@@]1(O)CCN(C(=O)NCCc2ccn(-c3ccc(F)cc3)n2)C1 591969369 UTFNJUZDLOCDJF-GOSISDBHSA-N 357.389 1.614 30 40 FDEB CCN1CCN(CC#CCOC2CCN(c3ncccc3C#N)CC2)CC1 1889102321 NFOGOWHZIQUUPS-UHFFFAOYSA-N 367.497 1.580 30 40 FDEB C#CCNS(=O)(=O)c1ccc(C(=O)N(C)Cc2ccc(OC)cc2)cc1 40047602 CYDINESDHALYCH-UHFFFAOYSA-N 372.446 1.879 30 40 FDEB C=CCn1c(N)nnc1SCC(=O)Nc1ccc(C(=O)N(C)C)cc1 32779018 ZRINJAFWJLORGQ-UHFFFAOYSA-N 360.443 1.479 30 40 FDEB N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 101317316 WQXHAVTUEONYMW-OXLCNLPBSA-N 369.855 1.855 30 40 FDEB C=CCn1c(C)nnc1SCC(=O)Nc1nc(OC)cc(OC)n1 11382300 DLGOIVRVCIIJRM-UHFFFAOYSA-N 350.404 1.311 30 40 FDEB COc1ccccc1N1CCN(C(=O)C[n+]2ccc(N(C)C)cc2)CC1 35291291 RQKRDBGCSBSHSL-UHFFFAOYSA-N 355.462 1.398 30 40 FDEB C/C(=N\c1ncn(Cc2ccc(C)cc2)n1)c1c(O)[nH]c(=O)sc1=O 95101218 DBHMNDACYNWDAW-VCHYOVAHSA-N 357.395 1.591 30 40 FDEB CC/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)S1 5943515 KESXPLVCWUZVSH-LLVKDONJSA-N 352.372 1.540 30 40 FDEB C=CCN1CCO[C@H]2CN(C(=O)c3ccc4c(c3)CC(=O)N4)CC[C@@H]2C1 1565546131 ULMALQMEGZTTOC-QAPCUYQASA-N 355.438 1.530 30 40 FDEB C=CCNC(=O)c1cccc(S(=O)(=O)N(CC)Cc2cnn(C)c2)c1 58246414 WWGQKNPNAHWKKT-UHFFFAOYSA-N 362.455 1.547 30 40 FDEB C=C1C(=O)O[C@@H]2C[C@]3(C)OC(=CC3=O)/C(C)=C/[C@@H](OC(=O)[C@@]3(C)O[C@H]3C)[C@@H]12 104227217 IJGHTANSNPLNNN-WPTMCRJVSA-N 374.389 1.765 30 40 FDEB Cc1nnc(C)n1/N=C/c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1 3322358 BTXQOEWDTIURDW-FRKPEAEDSA-N 358.387 1.965 30 40 FDEB C=CCn1c(S[C@H](C)C(=O)NC(=O)NCC)nc2ccsc2c1=O 8937308 OLFPJGCNJYBMTP-SECBINFHSA-N 366.468 1.970 30 40 FDEB CC(=O)C1=C(O)C(=O)N(CCCNCCO)[C@@H]1c1ccc(Cl)cc1 20026939 ILNCUHKSRHFNPS-OAHLLOKOSA-N 352.818 1.596 30 40 FDEB C[C@@H](NC(=O)c1ccc(Br)s1)C(=O)/N=C1/NCCS1 48222081 KOCRKMVCJBJTCO-ZCFIWIBFSA-N 362.274 1.848 30 40 FDEB N#Cc1nccnc1O[C@@H]1CCN(C(=O)[C@H]2COc3ccccc3O2)C1 225799962 NJXZAUXMXVHBRN-MLGOLLRUSA-N 352.350 1.168 30 40 FDEB COCCC/N=C(\S)N1CCN(Cc2ccc3c(c2)OCO3)CC1 13556532 ZQCBHZYMPFGAAN-UHFFFAOYSA-N 351.472 1.855 30 40 FDEB CCn1nc(N2CCN(c3nc4c(cc3C#N)CCCC4)CC2)ccc1=O 2298029958 WSRLCTGCRBQDLC-UHFFFAOYSA-N 364.453 1.735 30 40 FDEB C=CCn1nnnc1S[C@@H](C)C(=O)N[C@H]1CCN(Cc2ccccc2)C1 52910723 MZLXNCWTXNQHOG-HOCLYGCPSA-N 372.498 1.730 30 40 FDEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)C=O 4429110 JIELFMXLFHFDRT-VWUMJDOOSA-N 360.450 1.988 30 40 FDEB in-vitro COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@H]1c1ccc(F)cc1 9926599 KXEKBZSYTIVYET-OAHLLOKOSA-N 370.380 1.789 30 40 FDEB C=CCNC(=S)N1CCN(c2ncnc3cc4c(cc23)OCCO4)CC1 28558787 CDEVYTGGQSOPEF-UHFFFAOYSA-N 371.466 1.584 30 40 FDEB CN1CCC(=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N(C)C)CC1 59489981 IRIKSEFZIQDXIF-UHFFFAOYSA-N 355.420 1.339 30 40 FDEB C[C@](C#N)(NC(=O)CNc1ccccc1C(=O)N1CCC[C@@H](O)C1)C1CC1 59258316 NWCXUAULFUSTRS-FOIQADDNSA-N 370.453 1.504 30 40 FDEB COc1ccccc1OC[C@@H](O)CN1CCN(c2ncccc2C#N)CC1 71279587 QPQXZIKWTWWNPC-KRWDZBQOSA-N 368.437 1.524 30 40 FDEB C#CC(C)(C)NC(=O)CN1CC[C@]2(CCC1=O)CC(=O)c1ccccc1O2 72327557 HOXDEFFMFUNPSV-OAQYLSRUSA-N 368.433 1.931 30 40 FDEB CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 5325402 QEQGMMLFPOYAEU-YTRIFDNDSA-N 366.508 1.982 30 40 FDEB N#Cc1ccc(N2C[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]3C2)cn1 1888890243 QRLQQXDLXALKTH-GJZGRUSLSA-N 354.435 1.710 30 40 FDEB CN(C)CCNc1oc(-c2ccc(S(=O)(=O)N(C)C)cc2)nc1C#N 12421017 BMGAETDFBWCPBJ-UHFFFAOYSA-N 363.443 1.437 30 40 FDEB COC(=O)c1ccc([C@H]2c3c(n(C(C)C)[nH]c3=O)NC(=O)[C@@H]2[N+](=O)[O-])cc1 100255131 DBWFIJXTLAZRHC-WCQYABFASA-N 374.353 1.273 30 40 FDEB CC(=O)N[C@@]1(c2nc(C)cs2)CCN(c2nnc(C)c(C)c2C#N)C1 548661545 IXGFKKHBJWHGLL-KRWDZBQOSA-N 356.455 1.972 30 40 FDEB COc1ccc(/C=N/N(C[C@H](C)O)C2=NS(=O)(=O)c3ccccc32)cc1 1461758 PPOFPJNGKNPYSJ-MDBUFAAASA-N 373.434 1.861 30 40 FDEB CCCOC(=O)CCC(=O)NC(=S)Nn1c(C)cc(C)c(C#N)c1=O 7262437 MKLDTFWSAGSBCF-UHFFFAOYSA-N 364.427 1.015 30 40 FDEB N#C[C@H]1[C@H](c2ccc(Cl)cc2)[C@H](C(N)=O)C(=O)N[C@]1(O)c1ccccc1 5496635 PZTCWFXEAFXKIS-GGXPGOJBSA-N 369.808 1.640 30 40 FDEB C/C(=N/NC(=S)Nc1ccccc1)c1nnn(-c2nonc2N)c1C 15218198 VZRUADITLWZTQT-IUXPMGMMSA-N 357.403 1.252 30 40 FDEB N#Cc1nccnc1O[C@@H]1CCCN(C(=O)Cn2cnc3ccccc32)C1 225479105 YDCBWWWSUGNZNX-CQSZACIVSA-N 362.393 1.768 30 40 FDEB CN(Cc1cccc(Cl)c1Cl)c1c(C#N)c(=O)n(C)c(=O)n1C 22194513 ALSVHYAEFIJYCP-UHFFFAOYSA-N 353.209 1.899 30 40 FDEB Cc1nn(CC(=O)Nc2cccc(C#N)c2)c(C)c1S(=O)(=O)N(C)C 6586510 BBGCSHUIIGLBIH-UHFFFAOYSA-N 361.427 1.261 30 40 FDEB COc1cccc(C(=O)NN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)c1 3200142 HELQVSFUSRDSOV-UHFFFAOYSA-N 363.377 1.429 30 40 FDEB CO/N=C1/c2sccc2[C@@H](NC(=O)CNC(=O)OC(C)(C)C)[C@H]1O 104315602 PIKJXCUVKRYVNV-RNQWFFBSSA-N 355.416 1.155 30 40 FDEB C=CCNC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccccc1OC 408710209 SDQHYCOOXFAWFG-UHFFFAOYSA-N 367.405 1.866 30 40 FDEB COC(CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc([N+](=O)[O-])cc1)OC 66088105 JZSDNJDDEVZUSN-AWEZNQCLSA-N 350.327 1.498 30 40 FDEB C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@H]1C(C)=CC(=O)C1=C(C)[C@H]2OC(=O)C=C(C)C 253388406 SNZHVLUQMJWWPN-NLNMYJFZSA-N 358.390 1.798 30 40 FDEB biogenic,in-vitro CCOC(=O)C1CCN(C(=O)[C@@H](C)OC(=O)c2ccc(C#N)cc2)CC1 10807947 RTQWBQVUYBKEBB-CYBMUJFWSA-N 358.394 1.905 30 40 FDEB N#Cc1ccc(N2C[C@H]3CN(c4cc(=O)n5ccccc5n4)C[C@@H]3C2)nc1 1888897680 CRXITIQGWOZOGU-HOTGVXAUSA-N 358.405 1.534 30 40 FDEB Cc1cc(N2CCCC2)nc(N2CCN(c3nccnc3C#N)CC2)n1 1889085200 BDWBYMXVUTYHKS-UHFFFAOYSA-N 350.430 1.374 30 40 FDEB C=CCNC(=O)CN1CCN(Cn2ncn(-c3ccccc3)c2=S)CC1 22924637 RLMRLRDUYXQBGX-UHFFFAOYSA-N 372.498 1.281 30 40 FDEB Cc1[nH]c(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)c1C#N 10255231 XKDZIKNNQHVSQR-UHFFFAOYSA-N 369.450 1.391 30 40 FDEB N#Cc1ccccc1NC(=O)COC(=O)CCS(=O)(=O)c1ccccc1 7735405 AAVXQPVRIKRMMI-UHFFFAOYSA-N 372.402 1.904 30 40 FDEB C=CCN(C(=O)c1[nH]c(C)c(C(=O)OCC)c1C)[C@@H]1CCS(=O)(=O)C1 58213640 ULRHJKUJYSALGC-CYBMUJFWSA-N 368.455 1.624 30 40 FDEB C#Cc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 12784254 LOKWKRRUYLRAPB-UHFFFAOYSA-N 370.430 1.941 30 40 FDEB COC1(OC)/C(=N/NS(=O)(=O)c2ccc(C)cc2)[C@@H]2C[C@@H]1[C@H]1C[C@@H]12 104202072 CAAFRKPSFVCDHF-LVEWCVOMSA-N 350.440 1.904 30 40 FDEB N/C(=N/C[C@@H]1COc2ccccc2C1)N1CCN(c2ccccn2)CC1 95948295 ZUEBDSCPTBURQW-MRXNPFEDSA-N 351.454 1.770 30 40 FDEB N#CC1(NC(=O)Cn2nnn(-c3ccccc3Cl)c2=O)CCCCCC1 12988609 OAIFOEFDFVUELA-UHFFFAOYSA-N 374.832 1.815 30 40 FDEB NC1=N/C(=N\c2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc21 13637894 RNRAFRHMEWCKNZ-UHFFFAOYSA-N 370.434 1.505 30 40 FDEB COCCCn1c(=C(C#N)C#N)s/c(=C\c2ccc(SC)cc2)c1=O 96793346 FEAVOGATKBZLST-YBEGLDIGSA-N 371.487 1.695 30 40 FDEB COc1cc(/C=N\NS(=O)(=O)c2ccc(C)cc2)cc([N+](=O)[O-])c1O 38200468 KMNCOBUKHIXZSN-SXGWCWSVSA-N 365.367 1.930 30 40 FDEB CC(=O)OC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3cc(Cl)ccc3C#N)C(=O)[C@H]12 409301239 AJHLEOXFHIXOIC-LDDOYCOJSA-N 372.764 1.588 30 40 FDEB CS(=O)(=O)OC[C@H]1[C@@H](c2ccccc2)[C@H]2C[C@H](OS(C)(=O)=O)[C@@H]1C2 104051634 YDQFQYZTWXYECS-SUJAAXHWSA-N 374.480 1.747 30 40 FDEB CCC[C@@H]1[C@H](c2ccc(OC)cc2)C(C#N)(C#N)[C@]2(C#N)C[C@@]1(O)NC2=O 102675025 YLKIZWGGFIUOGY-JMVFIXPQSA-N 364.405 1.961 30 40 FDEB C=CCNC(=O)COc1ccc(S(=O)(=O)N2CCCCCC2)cc1 9667932 DELLEEXMRZKRDT-UHFFFAOYSA-N 352.456 1.932 30 40 FDEB C=CCNC(=O)NC(=O)Cn1c(=O)oc2cc(Br)ccc21 30979230 MCZBXCSRYRJXFB-UHFFFAOYSA-N 354.160 1.369 30 40 FDEB COc1cc(OC)c([N+](=O)[O-])cc1/C=N/N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 101021609 UUTMQKAOZZUVOM-QCRKHBOKSA-N 371.349 1.753 30 40 FDEB COc1ccc(C(=O)NC[C@H](C)C#N)cc1S(=O)(=O)N1CCCC1 72277556 GDQHSQYZZAYXDB-GFCCVEGCSA-N 351.428 1.369 30 40 FDEB COc1cccc(N2/C(=N/C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 5244059 NFMPKKMNCOIMIE-XJFZTKQQSA-N 366.464 1.707 30 40 FDEB N#Cc1cnc(S[C@H](C(=O)N2CCOCC2)c2ccccc2)nc1N 6978154 IJHYKYSSBXLUNH-AWEZNQCLSA-N 355.423 1.623 30 40 FDEB Cc1nn(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)c(=O)c(C#N)c1C 7384947 AEEIYHKXAXWTAG-ZDUSSCGKSA-N 368.393 1.380 30 40 FDEB COc1cc(N2C[C@@H]3OC[C@H](CCOc4ccc(C#N)cn4)[C@@H]3C2)ncn1 247898738 PSYGZWPOJUAKJH-JYJNAYRXSA-N 367.409 1.672 30 40 FDEB COc1cc(C(=O)N2CCC[C@@H]3CN(c4ccc(C#N)nn4)CC[C@@H]32)on1 1775998560 YRUWVRXRWDIPBN-OCCSQVGLSA-N 368.397 1.476 30 40 FDEB COc1cc(C(=O)N2CCC[C@H]3CN(c4ccc(C#N)nn4)CC[C@@H]32)on1 1775998558 YRUWVRXRWDIPBN-JSGCOSHPSA-N 368.397 1.476 30 40 FDEB Cc1ccc(S(=O)(=O)O[C@@H]2CO[C@@H]3[C@@H]2O[C@H]2OC(C)(C)O[C@@H]23)cc1 5541966 DQNGKHMEUWAYEM-RYPNDVFKSA-N 356.396 1.344 30 40 FDEB CC1(C)O[C@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](OS(C)(=O)=O)[C@H]2O1 5665164 YPOXCDUGHSMFKA-RMRHIDDWSA-N 372.395 1.065 30 40 FDEB CC(=O)/C(=C/n1ccc(=O)[nH]c1=S)C(=O)Nc1ccc([N+](=O)[O-])cc1 5724444 FHYMNRJUDQLZFL-WQLSENKSSA-N 360.351 1.883 30 40 FDEB CCOc1ccc(N2/C(=N/C(C)=O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 5489884 GSUYXYRJAHRDNT-PJHBIWMESA-N 354.453 1.707 30 40 FDEB CCc1nc(N2C[C@@H]3CN(c4ncccc4C#N)C[C@H]3C2)nc(O)c1F 1888866634 QIYHUPKYTUFZFS-STQMWFEESA-N 354.389 1.723 30 40 FDEB N#Cc1cccc(N2C[C@]3(CCN(C(=O)[C@@H]4[C@H]5COC[C@H]54)C3)CC2=O)c1 1565550241 VLJDGQHVSQYXPZ-NDUPCHFUSA-N 351.406 1.406 30 40 FDEB C=CCn1c(-c2ccco2)nn([C@H]2CC(O)(O)[C@@H]3OC[C@H]2O3)c1=S 1071176 ONCXXZBXKWQZIG-UFGOTCBOSA-N 351.384 1.227 30 40 FDEB Cc1ccccc1S(=O)(=O)NC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C 42242425 XHYKAORRLIXDDT-UHFFFAOYSA-N 373.434 1.610 30 40 FDEB Cc1ccc(NC[C@]2(/N=C/c3ccccc3)O[C@@H](CO)[C@@H](O)[C@H]2O)cc1 4705966 ZNMOICNZBWEVDS-RFZHXMFGSA-N 356.422 1.335 30 40 FDEB C=CCC1(OC(C)=O)C[C@H]2C(=O)C(=O)[C@H](C1)N2OC(=O)c1ccccc1 104215427 HJHJIHHVMPTNQS-GJZGRUSLSA-N 357.362 1.621 30 40 FDEB N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 101301012 LLAANVIEEMIHIU-DRYFDLRVSA-N 369.855 1.855 30 40 FDEB C#CCNC(=O)c1ccc(OC)c(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)c1 26261520 KZDSKVZGHCOUGN-ZIAGYGMSSA-N 364.467 1.725 30 40 FDEB CN(C)/C=N/c1nc(N2CCN(c3ccccn3)CC2)c(C#N)cc1C#N 4002165 FZFBQTHSVSUVBM-OEAKJJBVSA-N 360.425 1.768 30 40 FDEB COc1ccccc1[C@H]1C(C(C)=O)=C(O)C(=O)N1CCN1CCOCC1 4123548 WYKKADQFYGUHSJ-KRWDZBQOSA-N 360.410 1.312 30 40 FDEB CCCNC(=O)c1ccc(C)c(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1 67342035 IPLONOZGJASFND-KBPBESRZSA-N 367.496 1.624 30 40 FDEB CN(C)c1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(OCC#N)c1 409403529 AAPSURCZNRLXLD-DSIZOQBWSA-N 364.405 1.796 30 40 FDEB Cn1cc(CN2CCC[C@]3(C[C@H](Nc4cccc(C#N)n4)CO3)C2)cn1 96048308 AFZQEHHPFUCJTP-HKUYNNGSSA-N 352.442 1.922 30 40 FDEB O=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 247325955 NLAVQILPWFBSPX-RBJBARPLSA-N 366.351 1.246 30 40 FDEB CCOC(=O)[C@@H](C#N)/C(=N\S(=O)(=O)c1ccc([N+](=O)[O-])cc1)SC 16682106 FNXZUQCURHQJEC-NUFCYMDASA-N 371.396 1.748 30 40 FDEB N#Cc1ccc(N2C[C@H]3CN(C(=O)Cn4cnc5ccccc54)C[C@H]3C2)nc1 1888913633 HHJLIRNDAJDHJI-CALCHBBNSA-N 372.432 1.898 30 40 FDEB C=CCn1c(=O)c2c(nc3n2CCN3c2ccc(C)c(C)c2)n(C)c1=O 3015901 BROGBIFCWDEMPG-UHFFFAOYSA-N 351.410 1.851 30 40 FDEB C=CCn1nnnc1S[C@H](C)C(=O)N[C@H]1CCN(Cc2ccccc2)C1 52910724 MZLXNCWTXNQHOG-ZBFHGGJFSA-N 372.498 1.730 30 40 FDEB O=C(C[C@H]1S/C(=N/C[C@@H]2CCCO2)NC1=O)Nc1ccc(F)cc1 6671666 SHWVWQOUYILBDO-QWHCGFSZSA-N 351.403 1.921 30 40 FDEB COC(=O)COc1ccc2c(c1)C(=NO)c1cc(OCC(=O)OC)ccc1-2 1504203 LSKYOASQFKMLLM-UHFFFAOYSA-N 371.345 1.997 30 40 FDEB CC(C)[C@](C)(C#N)NC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O 8890250 VJEVFORZVVAVRN-OALUTQOASA-N 354.410 1.434 30 40 FDEB C#CCOc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OCC 59139623 LOYGTRPRSIZWAA-UHFFFAOYSA-N 358.419 1.696 30 40 FDEB C[C@@H](C(=O)Nc1ncccn1)N1CCN(c2oc(C3CC3)nc2C#N)CC1 58356155 NLFXVVQUEPAZAV-LBPRGKRZSA-N 367.413 1.363 30 40 FDEB C#CCN(CC(=O)Nc1cccc(OC)c1)S(=O)(=O)c1ccccc1 48365898 KGIMQZRRYCOKPQ-UHFFFAOYSA-N 358.419 1.958 30 40 FDEB C=C(C)Cn1c(=O)c2c(nc3n(C[C@H]4CCCO4)c(C)cn23)n(C)c1=O 4314220 QJBONLVSWCFGOH-CYBMUJFWSA-N 357.414 1.213 30 40 FDEB Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc4c(c3)OCO4)[C@@]2(N)C#N)cc1 218165596 BXPYWLHBBXMGKN-KSZLIROESA-N 356.403 1.885 30 40 FDEB C#CCOc1ccc([C@@H](CC(=O)OCC)c2oc(CO)cc(=O)c2O)cc1 71279622 DGHQURUCVUHGTR-MRXNPFEDSA-N 372.373 1.935 30 40 FDEB CC(=O)N1CCN([C@@H](C(=O)O)c2c[nH]c3ccc(OCC#N)cc23)CC1 40284442 URYLIWGVWNQZEP-QGZVFWFLSA-N 356.382 1.360 30 40 FDEB N#Cc1cccnc1N1CCCN(C2=NS(=O)(=O)c3ccccc32)CC1 301111032 SHDBBHBXDIMHEY-UHFFFAOYSA-N 367.434 1.614 30 40 FDEB CCn1cc(C#N)c(=O)n(Cc2nc(-c3cccc(OC)c3)no2)c1=O 10853563 UUYBTNQIHKSPCJ-UHFFFAOYSA-N 353.338 1.008 30 40 FDEB C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(Cc2ccc(C#N)cc2)C1=O 9885599 LLXSNSKTQCECDN-IBGZPJMESA-N 373.376 1.501 30 40 FDEB CN(C)c1ccc(/C=C2\C(=O)c3ccccc3S(=O)(=O)N2CCO)cc1 13729555 KSAGVHBNMHXDPT-GHRIWEEISA-N 372.446 1.973 30 40 FDEB COc1cccc(N2C(=O)NC(=O)[C@@H](/C=N/Cc3ccccn3)C2=O)c1 408531318 GRHIJSLVENNQPT-SKCQWOFPSA-N 352.350 1.560 30 40 FDEB Cc1cccc(CS(=O)(=O)N2CC[C@H](Oc3nccnc3C#N)C2)c1 225805001 FIFGZTAVHXWIDX-HNNXBMFYSA-N 358.423 1.640 30 40 FDEB CCCn1c(N/N=C/c2ccc(C)cc2)nc2c1c(=O)n(C)c(=O)n2C 12558737 MIEFFLDJPSNDOA-YBFXNURJSA-N 354.414 1.598 30 40 FDEB COC[C@]1(C(N)=O)CCCN1Cc1cc(C#N)ccc1Br 591646244 KXIBYAMRESZQKO-HNNXBMFYSA-N 352.232 1.787 30 40 FDEB CN([C@H]1CCN(c2ccc(C#N)cn2)C1)S(=O)(=O)Cc1ccccc1 1888870143 FXRRIMXVIQQGDX-KRWDZBQOSA-N 356.451 1.994 30 40 FDEB N#Cc1cc(Br)cnc1N1CCO[C@@H](C(=O)NC2CC2)C1 1889070471 NMRMHXRGDNIFPV-GFCCVEGCSA-N 351.204 1.200 30 40 FDEB C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)O 72328151 DCIINBFZDVIPDJ-UHFFFAOYSA-N 350.375 1.710 30 40 FDEB CCOc1cc(C#N)ccc1OCC(=O)NC[C@@H](CCN(C)C)OCC 75108752 AIHWXNCOCKGUIG-MRXNPFEDSA-N 363.458 1.809 30 40 FDEB N#Cc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)oc1NC1CC1 12421123 WWOMRRFXJHYBPH-UHFFFAOYSA-N 374.422 1.808 30 40 FDEB CCn1c(N/N=C(\C)c2ccc(OC)cc2)nc2c1c(=O)[nH]c(=O)n2C 3898581 MZRCTIPYCZJKNB-KEBDBYFISA-N 356.386 1.288 30 40 FDEB biogenic C[C@H](NC(=O)NC(=O)CSc1ncc(C#N)c(N)n1)[C@@H]1C[C@H]2CC[C@H]1C2 103417357 XLQQLOXIZWPXDW-ZPFDUUQYSA-N 374.470 1.673 30 40 FDEB C[C@@H](C(=O)N(C)C1(C#N)CCCCC1)N1CCN(c2cnccn2)CC1 27633914 WWCQIEDFAPXUOY-INIZCTEOSA-N 356.474 1.672 30 40 FDEB CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 101314309 LUQREBQLVFNELA-BLCHQYFCSA-N 356.444 1.833 30 40 FDEB CN(CC(=O)NCc1ccccc1)S(=O)(=O)Cc1ccc(C#N)cc1 8924841 BFOHZZGFKRICJE-UHFFFAOYSA-N 357.435 1.636 30 40 FDEB C[C@H](OC[C@H]1CCCCO1)C(=O)NS(=O)(=O)c1cccc(C#N)c1 69343672 LHAWXECYADJYON-GXTWGEPZSA-N 352.412 1.337 30 40 FDEB CC1=C(NN=C2C(=O)N(C)C(=O)N(C)C2=O)C(=O)[C@@H](c2ccccc2)[C@H]1C 1554504465 XVOMIFSACDTWRP-GXFFZTMASA-N 368.393 1.259 30 40 FDEB N#CC1(C(=O)N2CCC3(CC2)CC(C(=O)NC2CCC2)=NO3)CCCC1 1565556160 XNAGHBAQLGPHAP-UHFFFAOYSA-N 358.442 1.877 30 40 FDEB CC[C@@H](C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1C)c1ccccc1 103730627 YCFKQMHGCGHCBD-CRPNZTNHSA-N 352.481 1.907 30 40 FDEB C[C@H]1CCCCN1C(=O)CN1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1 12537114 ZWAOUMSHAJQZDO-HNNXBMFYSA-N 371.441 1.989 30 40 FDEB C#CCOc1ccc([N+](=O)[O-])cc1/C=N/N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 112254357 ZDLRYLKOHHEWFW-UHKXSARDSA-N 365.345 1.748 30 40 FDEB C1CCC(=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)CC1 5289877 OECGIMQUQGRYRX-UHFFFAOYSA-N 361.450 1.277 30 40 FDEB CCCCCNC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 13021141 QKFBCEYJVJLQIZ-UHFFFAOYSA-N 364.471 1.764 30 40 FDEB CCN1CCN(CC#CCOC2CCN(c3nccc(C)n3)CC2)CC1 1889082676 DXXIVSQMRNLNGS-UHFFFAOYSA-N 357.502 1.411 30 40 FDEB CCn1cc(C#N)c(=O)n(CC(=O)N(CC(F)(F)F)[C@H](C)C2CC2)c1=O 21593164 QWAUTJODOWALMX-SNVBAGLBSA-N 372.347 1.091 30 40 FDEB CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](C)C2)[C@]12C(=O)Nc1ccccc12 8559948 JIDXKTIBOOJWEO-SBKAZYGRSA-N 368.389 1.893 30 40 FDEB COCC/N=C(/N)NCc1ccc(N2CCOCC2)cc1C(F)(F)F 58366366 YZLGZBPLQDCPIX-UHFFFAOYSA-N 360.380 1.593 30 40 FDEB C=CCc1c(COC)nc(N2CCN(c3ccccc3OC)CC2)[nH]c1=O 22448672 XOTABAHBAXBPBM-UHFFFAOYSA-N 370.453 1.980 30 40 FDEB C=C(C)COc1ccc2c(C)c(CC(=O)N3CCNC(=O)C3)c(=O)oc2c1 8765249 DPLRPTNAFSWJJZ-UHFFFAOYSA-N 370.405 1.557 30 40 FDEB biogenic CCN(/N=C/c1ccccc1Br)c1cc(=O)n(C)c(=O)[nH]1 4703195 VWTIAFRMLARZNS-CXUHLZMHSA-N 351.204 1.697 30 40 FDEB COc1ccc(C(=O)NCCC(=O)O/N=C(\N)c2ccc(F)cc2)cc1 35671997 REAKPVSJGKJONA-UHFFFAOYSA-N 359.357 1.818 30 40 FDEB CN(C)c1ccc(/C=N\NC(=S)N/N=C2\C(=O)Nc3ccccc32)cc1 35185409 LTGDEFQSTGAFBJ-ODLFYWEKSA-N 366.450 1.907 30 40 FDEB Cc1nc2ccccn2c1C(=O)N1CCC[C@@H](Oc2nccnc2C#N)C1 225483178 OSHYVDMGQPZXIK-CQSZACIVSA-N 362.393 1.988 30 40 FDEB N#Cc1nccnc1O[C@H]1CCCN(C(=O)COCc2ccccc2)C1 225487246 OMLOWNQHLZMXMC-INIZCTEOSA-N 352.394 1.935 30 40 FDEB N#Cc1cn(CCC(=O)N(C2CC2)[C@H]2CCc3ccccc32)c(=O)nc1O 602086878 ATOXAYKRFIYAHR-KRWDZBQOSA-N 364.405 1.889 30 40 FDEB C=CCc1c(C)nc(-c2ccccc2)nc1NN=C1NC(=O)CC(=O)N1 13569577 JBZFGMQBWDVRTA-UHFFFAOYSA-N 350.382 1.500 30 40 FDEB CCOc1cc(/C=C2\NC(=O)NC2=O)cc(Br)c1OCC#N 2772453 ONKILLMRLZMUAV-POHAHGRESA-N 366.171 1.930 30 40 FDEB CN1CCN(CC#CCOC2CCN(C3Cc4ccccc4C3)CC2)CC1 1889091521 NJYILMMYWYYOEM-UHFFFAOYSA-N 367.537 1.886 30 40 FDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@H](C(C)C)N1CCOCC1 23182165 XDTDEECTJCERSX-GOSISDBHSA-N 374.485 1.269 30 40 FDEB CNS(=O)(=O)c1ccc(/C=[N+](\[O-])[C@@H]2SC(=S)N(C)C2(C)C)cc1 1436803 WOGAPCXTWYZHPN-AXIYWZQUSA-N 373.525 1.592 30 40 FDEB N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F 101306146 GUPZKKGCESETDN-LWPKIGSASA-N 353.400 1.341 30 40 FDEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc([N+](=O)[O-])c(O)cc1O)[C@@H]1C=C[C@@H]2C12CC2 100492689 RFANXZJDXURZHL-PYAXJFFVSA-N 369.333 1.537 30 40 FDEB Cn1cc(O[C@@H]2CN(c3ccc(C(F)(F)F)c(C#N)c3)C[C@H]2O)cn1 599115098 SXZATORIZQCHHP-HUUCEWRRSA-N 352.316 1.939 30 40 FDEB CC(C)[C@]12O[C@@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@]13C)C(=O)OC4)[C@@H]2O 1569992303 DFBIRQPKNDILPW-DFLJDEENSA-N 360.406 1.103 30 40 FDEB O=C1Nc2ccc(S(=O)(=O)O)cc2/C1=N/Nc1ccccc1[N+](=O)[O-] 13099299 UNCWHIJFMMDYME-UHFFFAOYSA-N 362.323 1.610 30 40 FDEB in-vitro COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1[N+](=O)[O-] 100300066 HGPVHPLBJKBCKV-FJQOEMLBSA-N 367.361 1.990 30 40 FDEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C)cc(C)c1 101309436 LUJJPCYVTRQITO-FZJVYVCZSA-N 368.480 1.551 30 40 FDEB C#Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1 12774868 KCSVOEMILMZVKT-UHFFFAOYSA-N 370.430 1.941 30 40 FDEB C#CCCC1(CCNS(=O)(=O)c2cc(C(=O)OC)ccc2OC)N=N1 1186606143 SPSNQSSIKNXDDO-UHFFFAOYSA-N 365.411 1.726 30 40 FDEB C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)C[C@H]3C=C(C[C@@H](OC(=O)C=C(C)C)[C@@H]12)C(=O)O3 6293601 HSTUUCOYVIWGLJ-IZYDVQMOSA-N 374.389 1.765 30 40 FDEB O[C@H]1C=C[C@@H](O)[C@]23O[C@@]12[C@@H](O)C=CC31Oc2cccc3cccc(c23)O1 100066468 SNMGCHVOXFNCCF-RHVZCBDQSA-N 352.342 1.037 30 40 FDEB biogenic,in-vitro CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@H](COS(C)(=O)=O)OC2=O 95951384 VUPYLPXHHKYHMB-NSHDSACASA-N 363.432 1.295 30 40 FDEB N#Cc1cccc(CN2CCOC[C@@]3(CC[C@H](Cn4cncn4)O3)C2)c1 96160491 SPCPKSIGXARGOY-RTBURBONSA-N 353.426 1.600 30 40 FDEB N#Cc1cn(CCO)c(=O)n(CCCOc2ccc3ccccc3c2)c1=O 603360313 WJYAMEGTABAMLK-UHFFFAOYSA-N 365.389 1.496 30 40 FDEB CCN1CCN(CC#CCOC2CCN(c3ncccc3F)CC2)CC1 1889095447 FZMDUSGBLSFJAY-UHFFFAOYSA-N 360.477 1.847 30 40 FDEB CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccc(F)cc2)n1N 21125793 YRBHZYHRSGTUNM-MRXNPFEDSA-N 362.434 1.945 30 40 FDEB CCCS(=O)(=O)N1CCC(=NOCC(=O)Nc2cc(C)on2)CC1 32935625 GIKNQMIXAITPRP-UHFFFAOYSA-N 358.420 1.130 30 40 FDEB O=C(Cc1ccc(O)cc1)NCC#CCNC(=O)Cc1ccc(O)cc1 97109243 SSOIXWOJQNSJNY-UHFFFAOYSA-N 352.390 1.119 30 40 FDEB N[C@]1(C(F)(F)F)N[C@@](N)(C(F)(F)F)C(F)(F)C(F)(F)C1(F)F 104224766 DPVNZQBYNZOPML-SYDPRGILSA-N 359.114 1.930 30 40 FDEB C[C@]1(c2ccccc2F)NC(=O)N(CC(=O)N[C@@](C)(C#N)C2CC2)C1=O 58195307 XNWFVZHHJOINBD-ZWKOTPCHSA-N 358.373 1.401 30 40 FDEB N#Cc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(Cc4ccccc4)c3n2)cc1 57721705 BVWSGFFYUNPELG-UHFFFAOYSA-N 370.372 1.805 30 40 FDEB Cc1cc(Nc2c(C#N)c(=O)n(C)c(=O)n2C)ccc1N1CCCC1=O 14320744 ANTJMPGLVXZZLC-UHFFFAOYSA-N 353.382 1.135 30 40 FDEB C=C1C(=O)O[C@@H]2/C=C(/CO)CC/C=C(/CO)C[C@@H](OC(=O)C(C)C)[C@@H]12 33913401 IAKJNLGPQQXWAV-OWBFIBRNSA-N 350.411 1.673 30 40 FDEB CCc1nnc(N/N=C/c2cc(I)ccc2O)n1N 98086394 SXRVQGNZXPCOJW-MKMNVTDBSA-N 372.170 1.311 30 40 FDEB Nc1nnnn1/N=C/c1cc(Br)c(O)c(Br)c1 5567092 RURYNVWYULHYCX-KGVSQERTSA-N 361.985 1.368 30 40 FDEB COC(=O)c1ccccc1C(=O)N1CC[C@H](Oc2nccnc2C#N)C1 219944582 UXFDJRIVDKMUIG-LBPRGKRZSA-N 352.350 1.428 30 40 FDEB N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 101300550 NEIDVMYZTQKEHG-DRYFDLRVSA-N 353.400 1.341 30 40 FDEB CC(C)N(C(=O)CN1C(=O)N[C@](C)(c2cccc(C#N)c2)C1=O)C(C)C 58180819 UIJRWPBQXGXDJK-LJQANCHMSA-N 356.426 1.971 30 40 FDEB COC(=O)c1c(CC(=O)Nc2cc(C)nn2CCC#N)[nH]c(C(C)=O)c1C 67660437 IXMMYBTYLKBPLR-UHFFFAOYSA-N 371.397 1.912 30 40 FDEB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2cccc(C#N)c2)CC1 8020908 YAHHBKJYBOISDD-UHFFFAOYSA-N 374.422 1.310 30 40 FDEB CCc1ccc(S(=O)(=O)N(N=C(C)C)[C@@H]2CCS(=O)(=O)C2)cc1 575422706 VXJBMOPLEGLAHV-CQSZACIVSA-N 358.485 1.823 30 40 FDEB CCN1C(=O)c2ccc(-c3ccc(/C=N\n4nnnc4N)o3)cc2C1=O 16681462 IYPQIROQPRRJKI-LSCVHKIXSA-N 351.326 1.013 30 40 FDEB CCn1cnc2c(N3C[C@@H]4CN(c5nccnc5C#N)C[C@@H]4C3)ncnc21 1888900807 JGUGWCSTDHQWPN-BETUJISGSA-N 361.413 1.080 30 40 FDEB C=CCNC(=O)Cn1nc(C)c2cnn(-c3ccc(C)c(C)c3)c2c1=O 13971189 BLBQPFBDYPIJGT-UHFFFAOYSA-N 351.410 1.810 30 40 FDEB CC(C)NC(=O)C[C@H]1S/C(=N\N=C\c2ccc([N+](=O)[O-])cc2)NC1=O 5013783 QUHGBBCYXQJICW-GGNJANJASA-N 363.399 1.431 30 40 FDEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 101314294 CZDQARVTKZZWIP-BREGNPSQSA-N 372.443 1.069 30 40 FDEB C=CCN1C(=O)C(=O)N(CC(=O)N(C)c2ccc3ccccc3c2)C1=O 62582575 JXQPWNPXBAJKFM-UHFFFAOYSA-N 351.362 1.779 30 40 FDEB N#Cc1cccc(S(=O)(=O)NCc2ccc(N3CCOCC3)nc2)c1 12905586 WLQCCJGDRXRKJT-UHFFFAOYSA-N 358.423 1.268 30 40 FDEB CC[C@H](C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1C)c1ccccc1 9049922 YCFKQMHGCGHCBD-HQVAUNSKSA-N 352.481 1.907 30 40 FDEB Cc1nc(C/N=C(/O)N2CCO[C@H](CN(C)CC(=N)O)C2)sc1C 331243483 OFLWZZBORMXJFP-GFCCVEGCSA-N 355.464 1.342 30 40 FDEB C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@]4(CO)[C@H]2CC[C@H]1[C@H]3O 257600690 WHSUEVLJUHPROF-HTCJVPDISA-N 350.455 1.039 30 40 FDEB biogenic,in-vitro Cc1cc(N2CCN(c3nc4c(cc3C#N)CCC4)CC2)nc(N(C)C)n1 1889110048 QWRLVEPHOQKIDE-UHFFFAOYSA-N 363.469 1.933 30 40 FDEB O=C(/N=C1\NCCS1)C1CCN(C(=O)CCOc2ccccc2)CC1 54126727 KYKOLFNPXJWARG-UHFFFAOYSA-N 361.467 1.913 30 40 FDEB C[C@@](C#N)(NC(=O)CN1CCN(CC(=O)Nc2ccccc2)CC1)C1CC1 24247696 RQOHERIDRXIJDL-FQEVSTJZSA-N 369.469 1.051 30 40 FDEB CC(C)[C@@](C)(C#N)NC(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O 10025806 SPVORCQFHLNOMQ-UXHICEINSA-N 368.437 1.824 30 40 FDEB N#Cc1ncn(CC(=O)NC2(c3ccc4c(c3)OCCO4)CCCC2)n1 12785009 XKOCIJPBKGZUNC-UHFFFAOYSA-N 353.382 1.507 30 40 FDEB C#CCNS(=O)(=O)c1cccc(C(=O)N(CCC#N)Cc2ccco2)c1 58215131 GXTYTZZJQWSVNQ-UHFFFAOYSA-N 371.418 1.747 30 40 FDEB N#Cc1ccc(S(=O)(=O)N2CCN(c3ncccc3C#N)CC2)cc1 14078069 PCSAQEQJRBSGRA-UHFFFAOYSA-N 353.407 1.336 30 40 FDEB N#Cc1ccc(N2CCC(C(=O)NCCN=c3cc[nH]cc3)CC2)c(F)c1 562287556 HIYJXCCZAXFHLR-UHFFFAOYSA-N 367.428 1.959 30 40 FDEB CCOC(=O)C(=O)N1CCN(c2nc(C(C)C)c3c(c2C#N)CCC3)CC1 20648759 JETTYEQJBFGAEX-UHFFFAOYSA-N 370.453 1.777 30 40 FDEB C=CCNC(=O)NC(=O)CN(C)CC(=O)Nc1ccccc1C(F)(F)F 8940684 FXNGNXCFAZLMMZ-UHFFFAOYSA-N 372.347 1.588 30 40 FDEB O=C1C[C@H](/C(O)=N/c2nc(C(F)(F)F)n[nH]2)CN1Cc1ccccn1 42363178 XQNBKKVWYFVALG-QMMMGPOBSA-N 354.292 1.855 30 40 FDEB C=CCn1cnnc1SCC(=O)N(C)C[C@@H]1COc2ccccc2O1 8132726 QUXWLGOVLZZPHW-CYBMUJFWSA-N 360.439 1.855 30 40 FDEB CN1/C(=N/C(=O)Cc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@H]21 9530521 GRLJUKYMUZBGBR-VVMFYBRISA-N 358.872 1.609 30 40 FDEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O 409353531 MRRGPQYRCJRART-UHFFFAOYSA-N 370.321 1.997 30 40 FDEB C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)NCCC#N)C1=O 31632886 FSZUGGJKIWQHMH-LJQANCHMSA-N 350.378 1.637 30 40 FDEB CC1(C)C[C@]1(C(=O)N1CC(n2cc(C#N)c(O)nc2=O)C1)c1ccccc1 600834780 YUZMEQNDEXIAOH-HXUWFJFHSA-N 364.405 1.572 30 40 FDEB CN1CC(=O)N(c2cccnc2)C[C@@]12CCN(C(=O)C1(C#N)CCCC1)C2 1565554266 WNXNZSMYHGCUGR-FQEVSTJZSA-N 367.453 1.415 30 40 FDEB O=c1c(/C=N/[C@@H]2CCS(=O)(=O)C2)c(N2CCCCC2)nc2ccccn12 27024462 NSZAXBBWCVHBLT-ONDHQXCVSA-N 374.466 1.291 30 40 FDEB CC(=O)Nc1c(C)cccc1C(=O)OCC(=O)N(CCC#N)CCC#N 22887493 RVXWYNQUOBLSDK-UHFFFAOYSA-N 356.382 1.766 30 40 FDEB N#Cc1ccccc1S(=O)(=O)NCC(=O)Nc1ccc2c(c1)OCO2 3422704 DEJXAROWZSADRR-UHFFFAOYSA-N 359.363 1.204 30 40 FDEB COCc1nnc(/N=C(\O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)s1 49543765 GNRCEMDRVBDWCW-AUTRQRHGSA-N 371.488 1.998 30 40 FDEB biogenic COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCN2CCOCC2)cc1 4123542 DBTTZJKRHYPQRF-KRWDZBQOSA-N 360.410 1.312 30 40 FDEB CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1 9487871 JGKVDASCSFOTKU-OFXSGMSSSA-N 370.471 1.875 30 40 FDEB COc1cc([C@@H]2C3=C(OCO3)C(=O)[C@@H]3COC(=O)[C@@H]32)cc(OC)c1OC 1569983392 MEXPOKORNGUXFW-ICCXJUOJSA-N 362.334 1.384 30 40 FDEB COc1ccc(Cl)cc1N1/C(=N\C(C)=O)S[C@@H]2CS(=O)(=O)C[C@@H]21 12198182 QGCXLCCVCDGHTB-ZGOXPFGPSA-N 374.871 1.970 30 40 FDEB CC(=O)C1=C(O)C(=O)N(CCNCCO)[C@H]1c1ccc(C(C)(C)C)cc1 19972737 ISJKDCCOZPILMA-KRWDZBQOSA-N 360.454 1.850 30 40 FDEB N#Cc1nccnc1O[C@@H]1CCCN(S(=O)(=O)CCC(F)(F)F)C1 225491843 UVSUUTMRXVGNHS-SNVBAGLBSA-N 364.349 1.474 30 40 FDEB CC(C)=NNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCc1ccccc1 4033951 SNXRBTTWJFSXIQ-UHFFFAOYSA-N 354.414 1.484 30 40 FDEB CCC[C@H]1[C@@H](c2ccc(OC)cc2)C(C#N)(C#N)[C@]2(C#N)C[C@]1(N)NC2=O 100102705 JQQIKQWMRUJFLZ-WQDJSCAQSA-N 363.421 1.927 30 40 FDEB C=CCc1cc(C(=O)OCc2cc(=O)n(C)c(=O)n2C)cc(OC)c1OC 58471045 YVBYZJIOQPMQPJ-UHFFFAOYSA-N 374.393 1.187 30 40 FDEB C=CCN1CCN([C@@H](CC)c2nnnn2Cc2ccc(OC)cc2)CC1 20141339 JBZCCXRSQZZPNQ-SFHVURJKSA-N 356.474 1.985 30 40 FDEB CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1 13556518 JGKVDASCSFOTKU-IAOFPLEJSA-N 370.471 1.875 30 40 FDEB COc1nccnc1O[C@H]1CCN(S(=O)(=O)c2ccc(C#N)cc2)C1 225391224 HOUBUJXDSUQIFF-ZDUSSCGKSA-N 360.395 1.199 30 40 FDEB N#Cc1cc(S(=O)(=O)N2CCO[C@H](C(=O)O)C2)ccc1C(F)(F)F 573181819 NZCOQTAMBADZBW-NSHDSACASA-N 364.301 1.051 30 40 FDEB C=CCn1c2cc(C)sc2c2cnn(CC(=O)N3CCOCC3)c(=O)c21 12113488 LYKNFLRTVWKEAV-UHFFFAOYSA-N 372.450 1.766 30 40 FDEB CN(C)c1ccc(/C=N/N=C(\N)c2nonc2N)cc1Br 5393758 RSQVBGMYJKTWGA-OMCISZLKSA-N 352.196 1.220 30 40 FDEB C=CCn1c(=O)c2c(nc3n(-c4ccc(F)cc4)c(C)cn23)n(C)c1=O 4250648 YWPJTEVHRMUPLT-UHFFFAOYSA-N 353.357 1.772 30 40 FDEB C=CCn1c(Sc2nc3ccccc3[nH]2)nc2c1c(=O)[nH]c(=O)n2C 627266 BSVAHYHPPGVBGZ-UHFFFAOYSA-N 354.395 1.637 30 40 FDEB COc1cccc(/C=N\Nc2cn[nH]c(=O)c2Br)c1OC 12635672 BJLSNNKXVXXDIW-UUASQNMZSA-N 353.176 1.996 30 40 FDEB C=CCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(C)CC1 2304562 WMPBGNPQNNTEHX-CQSZACIVSA-N 351.410 1.718 30 40 FDEB Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccnc1 13689060 BQSPUYLOANROCX-MRXNPFEDSA-N 369.425 1.561 30 40 FDEB N#CCCNC(=O)COC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1 7814458 YQJBAUMVFMVVPU-UHFFFAOYSA-N 361.373 1.251 30 40 FDEB N=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1nc2ccccc2[n+]([O-])c1N 35183064 WAVBLLQXHPDXQZ-DJKKODMXSA-N 351.326 1.308 30 40 FDEB N#Cc1ccccc1NC(=O)[C@@H]1CCCN(c2cc(-n3cncn3)ncn2)C1 96105280 UXKWXVFUBDSXAX-OAHLLOKOSA-N 374.408 1.784 30 40 FDEB C=C1CC[C@H]2[C@@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1\C(=O)OC[C@H]1O 12371940 BOJKULTULYSRAS-FMSRVIRESA-N 350.455 1.963 30 40 FDEB N#Cc1cccc(NC(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)c1 5871288 PEYNYNVLLVVHKE-UHFFFAOYSA-N 362.345 1.488 30 40 FDEB N#Cc1cnc(S[C@@H](C(=O)N2CCOCC2)c2ccccc2)nc1N 6978157 IJHYKYSSBXLUNH-CQSZACIVSA-N 355.423 1.623 30 40 FDEB Cc1csc([C@@H](C#N)C(=O)COC(=O)c2cccc(-n3cnnn3)c2)n1 7980933 LYXQHJUPEXIIQL-ZDUSSCGKSA-N 368.378 1.461 30 40 FDEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(C)cc1 101301982 JPOODQJCLLOHDH-BKJYESAMSA-N 368.480 1.238 30 40 FDEB C[C@@]1(c2cccc(C#N)c2)NC(=O)N(CC(=O)NCc2cccs2)C1=O 58202547 RMNBHOSEPJDEEV-SFHVURJKSA-N 368.418 1.703 30 40 FDEB C#Cc1cccc(NC(=O)CN(C)C(=O)[C@@H]2COc3ccccc3O2)c1 58299588 WYAKKIIOCWJODD-SFHVURJKSA-N 350.374 1.905 30 40 FDEB C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C/C=C1/C(=O)OC[C@H]1O 3881796 BOJKULTULYSRAS-KURHDJCCSA-N 350.455 1.963 30 40 FDEB in-vitro COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 17028612 CZDQARVTKZZWIP-TWWIOWFMSA-N 372.443 1.069 30 40 FDEB CN1CCN(CC#CCOC2CCN(C(=O)c3ccccc3F)CC2)CC1 1888849839 ZXYFSIXEOXTUQV-UHFFFAOYSA-N 373.472 1.698 30 40 FDEB Cc1c(NC[C@H]([C@@H]2CCOC2)N2CCOCC2)cc(C#N)cc1[N+](=O)[O-] 40122917 JKNKXJZBFDVFFI-CRAIPNDOSA-N 360.414 1.924 30 40 FDEB C=CCNC(=O)[C@H](C)Sc1nnc(COc2c(C)cccc2C)n1N 7517873 ATHQLJOFQAUNMT-ZDUSSCGKSA-N 361.471 1.971 30 40 FDEB N#C/C(=N\Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(N)=S 100011755 DRJBDRCQFSHYKM-QGOAFFKASA-N 351.457 1.439 30 40 FDEB COc1ccc(Cn2c(=O)c(C#N)cc3c(=O)n4ccccc4nc32)cc1 2347586 RFKUYFVPDHKHGS-UHFFFAOYSA-N 358.357 1.938 30 40 FDEB Cc1ccc(S(=O)(=O)/N=C(\O)CS[C@@H]2CCS(=O)(=O)C2)cc1 48421824 AIEHGJXEGMKNBC-LLVKDONJSA-N 363.482 1.561 30 40 FDEB CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)cc1 16741075 IDKMHSGMXDZUFH-UBQVSUSGSA-N 354.453 1.707 30 40 FDEB COc1cccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCCN2CCOCC2)c1 19904585 OKSAGLYFCHWSTN-SFHVURJKSA-N 374.437 1.702 30 40 FDEB CCCCOc1ccc(N=C(O)N[C@@H]2CCCN(S(C)(=O)=O)C2)cn1 331133983 UEYNAXKIPMDGPQ-CQSZACIVSA-N 370.475 1.820 30 40 FDEB CN(CC12CC3CC(CC(C3)C1)C2)C(=O)Cn1c(=O)[nH]cc(C#N)c1=O 572120240 NIENTKJHPQTEPW-UHFFFAOYSA-N 356.426 1.083 30 40 FDEB C[C@H](C(=O)Nc1ccccc1C#N)N1C(=O)c2ccccc2S1(=O)=O 4940747 KIMFRNMKPLQJSQ-LLVKDONJSA-N 355.375 1.730 30 40 FDEB C=CCOC(=O)[C@H]1[C@@H](c2cccc(OC)c2)c2c(O)n[nH]c2C[C@]1(C)O 4908666 FXSIRFOWSICKNB-GMBSWORKSA-N 358.394 1.908 30 40 FDEB CN(CCCc1n[nH]c(N)c1C#N)c1ccc2nnc(C(F)(F)F)n2n1 12549663 UMMVAXWFGFAQIT-UHFFFAOYSA-N 365.323 1.389 30 40 FDEB COc1cccc(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)c1 4269891 VHFQAZZIPZCWST-LDADJPATSA-N 359.407 1.473 30 40 FDEB CCOC(=O)c1ccsc1NC(=O)CN1CCCC[C@@H]1/C(N)=N/O 96012760 TYIYFYGMFGHFNO-LLVKDONJSA-N 354.432 1.464 30 40 FDEB N#Cc1cccc(N[C@@H]2CO[C@@]3(CCCN(C(=O)c4ccno4)C3)C2)n1 96223067 BGENKMMVJJWTRE-KSSFIOAISA-N 353.382 1.817 30 40 FDEB CC1=C2C(=NC(=O)[C@@H](C#N)[C@@]23C(=O)Nc2ccc(Br)cc23)NN1 585145683 YONAUFDHKMMZER-RFAUZJTJSA-N 372.182 1.099 30 40 FDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 96101630 HBKOIPNJBDGDQW-NDCYMYPRSA-N 358.872 1.957 30 40 FDEB Cc1nccc(OC2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)n1 585146999 IHEAJEYSFVGGBQ-UHFFFAOYSA-N 358.423 1.889 30 40 FDEB N#CCOc1ccc(Br)cc1C=C1C(=O)NC(=O)NC1=O 2753264 BWPWKJTYQHXREO-UHFFFAOYSA-N 350.128 1.101 30 40 FDEB COc1ccc(CCN2CCN(CC(=O)N[C@@](C)(C#N)C(C)C)CC2)cc1 58311382 HTOIZVADWABCAV-NRFANRHFSA-N 372.513 1.910 30 40 FDEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C 101312113 PBSABUCYRCLYLU-MMEFHMBZSA-N 354.453 1.243 30 40 FDEB CC[C@H](C#N)NC(=O)c1cc(C2CC2)nc2c1c(=O)[nH]c(=O)n2CC(C)C 60342056 DEUFFYXNEAOYGD-GFCCVEGCSA-N 369.425 1.650 30 40 FDEB N#Cc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 3428162 BWRRGNIBTQIZRU-UHFFFAOYSA-N 371.418 1.831 30 40 FDEB CCn1cc(S(=O)(=O)NC2(C#N)CCN(Cc3ccccc3)CC2)cn1 95466390 HDAKIEWUSNDZTL-UHFFFAOYSA-N 373.482 1.740 30 40 FDEB C[C@H](Sc1ncc(C#N)c(N)n1)C(=O)N1CCN(c2ccccc2)CC1 7204685 PLCQLGIHYADHRG-ZDUSSCGKSA-N 368.466 1.760 30 40 FDEB CS[C@H]1C(C(=O)c2ccco2)=C(CC(=O)O)C(=O)N1C[C@@H]1CCCO1 62716360 LHFKOOCPCXVHBS-BTDLBPIBSA-N 365.407 1.944 30 40 FDEB C=CCNC(=O)c1ccccc1NC(=O)C(=O)NC[C@@H]1CCCN1CC 408708742 MBAWIPCZCOKARE-AWEZNQCLSA-N 358.442 1.141 30 40 FDEB O=c1c(/C=N/C[C@H]2CCCO2)c(NC[C@@H]2CCCO2)nc2ccccn12 96517711 ZTUGGWZYBGRUAF-YXMNAMGYSA-N 356.426 1.883 30 40 FDEB N#Cc1cccc(C(=O)N2C[C@@H]3OCCN(c4ncc(F)cn4)[C@@H]3C2)c1 96248853 IIGBVMDYWJHJRI-CVEARBPZSA-N 353.357 1.217 30 40 FDEB O=C1[C@H]2[C@H]3CC[C@H](C3)[C@H]2C(=O)N1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 5579485 NLAVQILPWFBSPX-KGOITJQVSA-N 366.351 1.246 30 40 FDEB COc1cc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCO)ccc1O 103511669 DCNBXYWQSUBWDH-DPEHCCBOSA-N 359.334 1.408 30 40 FDEB C=CCNC(=O)CSc1nnc2n(CC=C)c(=O)c3ccccc3n12 3293568 FMCCDKKJJUVKLQ-UHFFFAOYSA-N 355.423 1.625 30 40 FDEB N#Cc1ccc(Cl)cc1NC(=O)CN1CCN(c2ncccn2)CC1 58164898 JPKBFQIRUWNNIV-UHFFFAOYSA-N 356.817 1.762 30 40 FDEB C[C@@]1(c2cccc(C#N)c2)NC(=O)N(CC(=O)N2CCCCCC2)C1=O 58209090 PLJUFUFKJNQDFB-IBGZPJMESA-N 354.410 1.728 30 40 FDEB COc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(C[C@@H]3CCCO3)c2)c1 3344441 PWEBSAHGXPZPIE-HNNXBMFYSA-N 354.362 1.844 30 40 FDEB CCOc1ccc(CC(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2C)cc1 13656124 KZBJDHYDEVAXIK-XJFZTKQQSA-N 368.480 1.355 30 40 FDEB C=CCCOCCNC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1 89893949 CKLYZVBINABESH-UHFFFAOYSA-N 367.471 1.191 30 40 FDEB CNC(=O)NC[C@@H]1CCC2(CCN(C(=O)C3(C#N)CCCC3)CC2)CO1 1614936482 YUULSRJRBXJJEN-HNNXBMFYSA-N 362.474 1.787 30 40 FDEB O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/c2ccccc2[N+](=O)[O-])cc1 1871122 WXFHZVPXVCAKMD-NTEUORMPSA-N 350.312 1.815 30 40 FDEB COc1ccc([C@@H]2[C@@H](C#N)C(=O)NC(=O)[C@@H]2[n+]2ccccc2)cc1OC 4572907 QTPYPFQZYLZZTB-KBRIMQKVSA-O 352.370 1.112 30 40 FDEB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)N[C@@](C)(C#N)C3CC3)C2=O)cc1 4476961 RKEDYPUYNSSNHM-RBUKOAKNSA-N 354.410 1.571 30 40 FDEB C#CCNC(=O)COC(=O)CSc1ncnc2c1oc1ccccc12 7078545 HEROYPHZULDCNU-UHFFFAOYSA-N 355.375 1.761 30 40 FDEB C#Cc1ccc(C(=O)N[C@@H]2CN(C(=O)[C@@H]3C[C@H]3CC(C)C)C[C@H]2O)nc1 1024927996 MREUMPJLOOSAHL-JOCBIADPSA-N 355.438 1.047 30 40 FDEB CCn1cc(O[C@@H]2CN(Cc3cn4ccccc4c3C#N)C[C@H]2O)cn1 599503169 ZCNNDVVQUSBXMF-RTBURBONSA-N 351.410 1.651 30 40 FDEB CC1(C)OB([C@@H]2CCN(C(=O)c3ccccc3OCC(N)=O)C2)OC1(C)C 1776007525 JMGVAYHOLNGHBF-CYBMUJFWSA-N 374.246 1.859 30 40 FDEB COc1ccc(S(N)(=O)=O)cc1C(=O)OCc1ccc(C#N)cc1F 11288132 JKFVNBRDYJSHHX-UHFFFAOYSA-N 364.354 1.710 30 40 FDEB CN(c1ncc(Br)cc1C#N)C1CN(c2nccnc2C#N)C1 1889098666 IVFXIFAZAKSUOO-UHFFFAOYSA-N 370.214 1.702 30 40 FDEB COc1cc(CNC(=O)C2CCN(c3ccc(C#N)cn3)CC2)ccn1 42621670 NXORTSVTSKTRSN-UHFFFAOYSA-N 351.410 1.890 30 40 FDEB C[C@H](CC(=O)NCCCN1CCOCC1)CC(=O)Nc1ccc(C#N)cc1 19823105 VRDHXWCINUYVNM-MRXNPFEDSA-N 372.469 1.752 30 40 FDEB Cc1cc(C#N)nc(N[C@@H]2CCC(=O)N(C3CC3)[C@H]2c2ccnn2C)n1 583618164 JJFWWOYJMKJRLU-RHSMWYFYSA-N 351.414 1.697 30 40 FDEB COc1cc(C=NNc2nncn2N)ccc1OC(=O)c1cccs1 12419192 JQHYAUFQBXCHDE-UHFFFAOYSA-N 358.383 1.727 30 40 FDEB N#C[C@@]12C(N)=NC3(OCCO3)[C@]1(C#N)C1=C(CCC1)N[C@H]2c1ccccc1 1240379 ILRSUIAVJCZVBG-QXAKKESOSA-N 361.405 1.860 30 40 FDEB NS(=O)(=O)c1ccc(N/N=C/c2ccc(O)cc2O)c([N+](=O)[O-])c1 12311575 PKTGVFUDJKNDAG-VIZOYTHASA-N 352.328 1.099 30 40 FDEB CCN(CC(=O)NCc1cccs1)S(=O)(=O)c1ccccc1C#N 6929378 NCNLRYNUKQNUKZ-UHFFFAOYSA-N 363.464 1.947 30 40 FDEB COc1ccc(N2/C(=N\C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 101318743 RWXCQBJCPMJCAN-OVZRNVPMSA-N 366.464 1.707 30 40 FDEB Cc1ccc(N2/C(=N\C(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@H]32)cc1C 101318187 UWUYSWNARLUIRM-KRGDBVFUSA-N 363.464 1.819 30 40 FDEB CCOC(=O)c1nc[nH]c1N/N=C(\C#N)C(=O)Nc1ccccc1OC 4635224 JYMQEKJZWSLZMJ-SRZZPIQSSA-N 356.342 1.525 30 40 FDEB Cc1nn(C)cc1[C@@H](C)NC(=O)N1CCN(c2ccc(C#N)cn2)CC1 75982982 VNDNDSAIEJJCNJ-CYBMUJFWSA-N 353.430 1.588 30 40 FDEB C=CCNC(=O)N1CCC(O)(c2csc(CN3CCOCC3)n2)CC1 225468302 OZAUXBDCUOAGGH-UHFFFAOYSA-N 366.487 1.154 30 40 FDEB biogenic,in-vitro COc1ccc([C@@H]2c3c(n(C(C)C)[nH]c3=O)NC(=O)[C@H]2[N+](=O)[O-])cc1O 100255085 PKZAWCOMEKEHPY-YPMHNXCESA-N 362.342 1.201 30 40 FDEB O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=N/Nc1ccc([N+](=O)[O-])cc1 101390196 CINQVWYPABFFEA-XSFVSMFZSA-N 367.321 1.641 30 40 FDEB N#Cc1ccc(NC(=O)Cn2c(=O)ccn(Cc3ccccc3)c2=O)cc1 12926520 OYZWJLUXNPNJRU-UHFFFAOYSA-N 360.373 1.569 30 40 FDEB CC1=CC(=O)/C(=C\Nc2cccc(C(=O)NC3=NCCS3)c2)C(=O)O1 1547200946 PBNCNFRBKAWOOX-UKTHLTGXSA-N 357.391 1.845 30 40 FDEB COc1ccc(S(=O)(=O)N=C2NCN([C@H]3CCCC[C@@H]3C)CN2)cc1 40387102 ZEDXQWDVOMQCEK-BBRMVZONSA-N 366.487 1.728 30 40 FDEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(CCO)CC4)[C@H]3C[C@H]12 20410619 OIXWLFJIDUVQFO-DRJBRKBZSA-N 362.514 1.911 30 40 FDEB biogenic N#Cc1ccc(N2CCN([C@@H](C(N)=O)c3ccccc3)CC2)c([N+](=O)[O-])c1 12515994 DJVNPWKVKHTSDL-GOSISDBHSA-N 365.393 1.815 30 40 FDEB OCCN(CCO)C[C@H](O)CON=C1c2ccccc2-c2ccccc21 26919846 KSNMZOZSQHLYCK-HNNXBMFYSA-N 356.422 1.084 30 40 FDEB O=C(NCC#CCOc1ccc2c(c1)OCO2)[C@H]1COc2ccccc2O1 90730852 WXMAQWOXAXQYCS-LJQANCHMSA-N 367.357 1.754 30 40 FDEB COC(=O)c1ccc(C[n+]2cn(/N=C/c3ccc(N(C)C)cc3)cn2)cc1 3243191 QITGEEYSCOFYLA-CIAFOILYSA-N 364.429 1.954 30 40 FDEB O=C1[C@H]2[C@H]3CC[C@H](C3)[C@H]2C(=O)N1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 5568964 UOOBEXJRWJXLJQ-KGOITJQVSA-N 366.351 1.246 30 40 FDEB COC(=O)C1=C(C(=O)c2ccco2)[C@@H](c2ccc(C)cc2)n2nnnc2N1 10232451 JTFSRCVBHCSVBF-OAHLLOKOSA-N 365.349 1.899 30 40 FDEB CN(C(=O)CN1C(=O)N[C@@](C)(c2cccc(C#N)c2)C1=O)c1ccccc1 58191486 AJDWIRPDMNWIRH-FQEVSTJZSA-N 362.389 1.988 30 40 FDEB C#CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(O)c(OC)c1)CC(=O)N2 9088148 ZOAXMCNAHWDQDZ-SNVBAGLBSA-N 357.391 1.684 30 40 FDEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1)C1CC1 5305233 IOHMKOAQXSLQSY-AYGAQVIVSA-N 368.455 1.833 30 40 FDEB N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F 6658668 GUPZKKGCESETDN-FPYSRQLISA-N 353.400 1.341 30 40 FDEB CCOC(=O)COc1ccc(Br)cc1/C=N\Nc1nnn[nH]1 30734468 XBSDYLANMHFMEA-NSIKDUERSA-N 369.179 1.350 30 40 FDEB N#CCN1C(=O)CC2(CCN(C(=O)[C@H]3CCCO3)CC2)c2ccccc21 96080270 WJDVRANDKZUERQ-QGZVFWFLSA-N 353.422 1.986 30 40 FDEB C=CCNC(=O)N(C)C1CN(c2ccc3nnc(-c4cccnc4)n3n2)C1 1775971926 YUIIPBUDFGDAHO-UHFFFAOYSA-N 364.413 1.202 30 40 FDEB COC(=O)C1=C(C(C)=O)[C@H](c2ccc(OC)cc2OC)N2NN=NC2=N1 3634042 DHUHRZVHYVMTGY-AWEZNQCLSA-N 359.342 1.318 30 40 FDEB CCC[C@@H]1[C@@H](c2ccc(OC)cc2)C(C#N)(C#N)[C@]2(C#N)C[C@@]1(N)NC2=O 102717549 JQQIKQWMRUJFLZ-ZTRFORPCSA-N 363.421 1.927 30 40 FDEB CN(/N=C/c1cccc(C(=O)O)c1O)C1=NS(=O)(=O)c2ccccc21 4320609 QSYOMYYRLKBJFG-RQZCQDPDSA-N 359.363 1.505 30 40 FDEB N#Cc1cccnc1OC1CCN(C(=O)CNC(=O)c2ccccc2)CC1 96119255 PBHIQASKSHAYDU-UHFFFAOYSA-N 364.405 1.753 30 40 FDEB C/C(=N\c1ncn(Cc2ccccc2F)n1)c1c(O)[nH]c(=O)sc1=O 95101214 AWJYRAKQQGTKAD-QGMBQPNBSA-N 361.358 1.422 30 40 FDEB Cc1cc(NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)n(CCC#N)n1 54537908 GHUOZZULFZINAH-UHFFFAOYSA-N 361.427 1.608 30 40 FDEB O=C(C[N+]12CC=C(CO)[C@H]1[C@@H](O)CC2)c1ccc(Br)cc1 5182193 LOKCFKNKOKYQJW-CCLCZBONSA-N 353.236 1.514 30 40 FDEB C=CCN(CC=C)C(=O)CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O 2627994 DWAASTIZFPEKGQ-KRWDZBQOSA-N 366.421 1.831 30 40 FDEB CCOC(=O)C1=CNc2c(C#N)cnn2[C@@]12C(=O)Oc1ccc(OC)cc12 1582609 WTYOOWPVGLURCT-GOSISDBHSA-N 366.333 1.298 30 40 FDEB N#CC1(C#N)OC(C#N)(C#N)[C@H]2SC(I)=C[C@H]21 984421 PTYRJSQNSZTBCW-SVRRBLITSA-N 354.132 1.597 30 40 FDEB C=C1C(=O)[C@@]23C[C@H]1CC[C@H]2[C@]12CO[C@@H](O)[C@@H]1C(C)(C)[C@H](O)C[C@@H]2OC3=O 104183897 MQOJPNKACWKUGI-BPYJEGCDSA-N 362.422 1.195 30 40 FDEB CCOC(=O)C1=C2c3cc(OC)c(OC)cc3CC(C)(C)N2C(=O)C1=O 1837433 ZHURQQFIXNPBDY-UHFFFAOYSA-N 359.378 1.724 30 40 FDEB N#CCCN(Cc1ccco1)C(=O)CCn1nnc2ccccc2c1=O 58201183 CJPIJWJYVJYXJX-UHFFFAOYSA-N 351.366 1.717 30 40 FDEB C#Cc1cccc(NC(=O)CN(C)C(=O)[C@H]2COc3ccccc3O2)c1 58299591 WYAKKIIOCWJODD-GOSISDBHSA-N 350.374 1.905 30 40 FDEB N#Cc1cn(C(=O)CCCCCN2C(=O)c3ccccc3C2=O)nc1N 2192714 NYRLNEVIVJKKNZ-UHFFFAOYSA-N 351.366 1.834 30 40 FDEB Cc1ccc(CN2/C(=N\C(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 101301881 WEWWHYDYORMKIC-HJUNTIBCSA-N 363.464 1.506 30 40 FDEB Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccco1 13693331 RRHWPSSBSGVDFG-INIZCTEOSA-N 372.425 1.770 30 40 FDEB N#Cc1ccc(C(=O)NCc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)cc1 14135129 IANLXEHXPVBSCS-UHFFFAOYSA-N 370.372 1.910 30 40 FDEB C=CCNC(=O)C1CCN(S(=O)(=O)c2cccc(C(C)=O)c2)CC1 6887242 HDSBQINBVVDNEU-UHFFFAOYSA-N 350.440 1.592 30 40 FDEB Cc1nn(C/C(N)=N/OC(=O)c2ccnn2C(F)F)c(C)c1[N+](=O)[O-] 17073741 PEYYGFBWIQFGLG-UHFFFAOYSA-N 357.277 1.129 30 40 FDEB CCCS(=O)(=O)NC1CCN(c2ccc(C#N)cc2[N+](=O)[O-])CC1 32825111 RZYJAWGFYIXIBS-UHFFFAOYSA-N 352.416 1.765 30 40 FDEB CC(=O)N1C[C@@H]2CN(C(=O)c3ccc(C#N)cc3)CCC[C@]2(C(=O)O)C1 96064254 RHGDSKSIOLPFQR-LPHOPBHVSA-N 355.394 1.344 30 40 FDEB C=CCNC(=O)CSc1nnc(-c2ccncc2)n1C[C@@H]1CCCO1 4130590 LQQJNEPTZRVDRN-AWEZNQCLSA-N 359.455 1.913 30 40 FDEB CS(=O)(=O)OC[C@H]1[C@@H]2C[C@H](C[C@@H]2OS(C)(=O)=O)[C@@H]1c1ccccc1 104051629 YDQFQYZTWXYECS-YXMSTPNBSA-N 374.480 1.747 30 40 FDEB CN(c1ccc(S(N)(=O)=O)cc1)S(=O)(=O)c1cccc(C#N)c1 58439350 GXEJTLZZVQIOEE-UHFFFAOYSA-N 351.409 1.031 30 40 FDEB C=CCNC(=O)CN1CCN(CC(=O)c2[nH]c(C)c(C(C)=O)c2CC)CC1 58007282 PDLUVYMPFBALFM-UHFFFAOYSA-N 374.485 1.191 30 40 FDEB Cc1nn(CC(=O)Nc2ccccc2N2CCCC2=O)c(=O)c(C#N)c1C 29502322 MSXUXUPVYJZOLP-UHFFFAOYSA-N 365.393 1.497 30 40 FDEB CCS(=O)(=O)N1CCC(/C(O)=N/c2nc(C(F)(F)F)n[nH]2)CC1 69118361 IYRXJPBPGZUTBW-UHFFFAOYSA-N 355.342 1.473 30 40 FDEB Cc1nnc(S)n1/N=C/c1ccc(OCC(N)=O)c(Br)c1 408854882 ATEKEXBOUFGGBB-PJQLUOCWSA-N 370.232 1.384 30 40 FDEB CC(C)=CC(=O)O[C@@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H](O)[C@H](C)[C@H]2C=CC(=O)[C@]12C 4934123 DLISCHVYLYGCNV-WTNSVHTNSA-N 362.422 1.814 30 40 FDEB biogenic C=CC[C@@H](NS(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O)C(=O)O 325239091 HFNFROURHDXWTF-CQSZACIVSA-N 352.412 1.293 30 40 FDEB C=C1[C@H]2C[C@]3([C@@H]1O)[C@H]1C[C@@H]4[C@@]5(C)CC[C@H](O)[C@@]4([C@@H]1N(CC)C5)[C@@H]3C[C@H]2O 169671340 AZAZKLKDEOMJBJ-NQGVWTFRSA-N 359.510 1.792 30 40 FDEB biogenic,in-vitro C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(C)=O)cc1 2137128 WGYXCAUSWGBBNV-UHFFFAOYSA-N 353.469 1.882 30 40 FDEB COc1cccc(N2CCN(C3=NC(=O)[C@@H](C#N)C4(CCCC4)N3)CC2)c1 9061091 XIQYQAZWMPSYSP-QGZVFWFLSA-N 367.453 1.756 30 40 FDEB Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc4c(c3)OCO4)[C@]2(N)C#N)cc1 242437303 BXPYWLHBBXMGKN-RCCFBDPRSA-N 356.403 1.885 30 40 FDEB C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CCN(CC(=O)N2CCCC2)CC1 22934729 YAVSPJBWSOZXKG-INIZCTEOSA-N 369.469 1.125 30 40 FDEB CN1C(C(=O)c2ccccc2)=C(NCCO)c2ccccc2S1(=O)=O 23002769 MWOKLFQYSFACDF-UHFFFAOYSA-N 358.419 1.454 30 40 FDEB CN(C(=O)C1CCN(c2ccc(C#N)cn2)CC1)c1ccc(C(N)=O)cc1 55985336 WEGSSLQGUMCADB-UHFFFAOYSA-N 363.421 1.932 30 40 FDEB Cn1c(NCCNc2ccc3ccccc3n2)c(C#N)c(=O)n(C)c1=O 58163381 DCDSDHQTHYAVRB-UHFFFAOYSA-N 350.382 1.028 30 40 FDEB CCn1nnnc1SCC(=O)Nc1c(C#N)cnn1-c1ccccc1 58202399 YERWPRFKBXKMHO-UHFFFAOYSA-N 354.399 1.481 30 40 FDEB C=CCN1C(=O)/C(=C\Nc2ccc(N(CC)CCO)cc2)C(=O)NC1=S 2261581 YYFAZWIHYMVUIW-QINSGFPZSA-N 374.466 1.230 30 40 FDEB CCn1cc(C#N)c(=O)n(Cc2nc(-c3ccc(Cl)cc3)no2)c1=O 10854087 ICDQNJCTRORZBQ-UHFFFAOYSA-N 357.757 1.653 30 40 FDEB COc1ccccc1-c1noc(Cn2cc([N+](=O)[O-])cc(C#N)c2=O)n1 7534783 CRAXHHOMIZHCFL-UHFFFAOYSA-N 353.294 1.735 30 40 FDEB C=CCSc1nnc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)s1 15934801 GXAHPHKPDMAIOP-UHFFFAOYSA-N 367.456 1.619 30 40 FDEB COC(=O)N[C@@H](Cc1ccccc1)/C(O)=N/S(=O)(=O)c1cccnc1 68335863 QPDMGKYIEZWVHO-AWEZNQCLSA-N 363.395 1.694 30 40 FDEB C[C@@H](OC[C@H]1CCCCO1)C(=O)NS(=O)(=O)c1cccc(C#N)c1 69343675 LHAWXECYADJYON-TZMCWYRMSA-N 352.412 1.337 30 40 FDEB C=C1CC[C@@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1\C(=O)OC[C@H]1O 12371938 BOJKULTULYSRAS-GDEURUARSA-N 350.455 1.963 30 40 FDEB CCN1/C(=N\C(=O)Cc2ccccc2Cl)S[C@H]2CS(=O)(=O)C[C@@H]21 101314972 FJQKVEGUOYMOIS-YXEAAEFPSA-N 372.899 1.999 30 40 FDEB N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F 101306147 GUPZKKGCESETDN-DRYFDLRVSA-N 353.400 1.341 30 40 FDEB C=CCc1c(COC)nc(N2CCN(c3ccc(OC)cc3)CC2)[nH]c1=O 22448706 SRJQDJXNKRPEPE-UHFFFAOYSA-N 370.453 1.980 30 40 FDEB COc1cccc(N2/C(=N\C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 5244756 LWDVYBFAQXLSQR-QLXQBBHQSA-N 368.480 1.953 30 40 FDEB Cn1c(N2CCC[C@@H]2c2nc3ccccc3s2)c(C#N)c(=O)n(C)c1=O 14159019 ONKWEYDFHWBWCH-CYBMUJFWSA-N 367.434 1.907 30 40 FDEB C=CCN1C(=O)[C@]2(C(C(=O)OC)=C(N)Oc3[nH]nc(C)c32)c2ccccc21 4870727 KTVYOYAXJCZPQP-LJQANCHMSA-N 366.377 1.273 30 40 FDEB COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1 409353996 WECHWKLPZFXIOU-GFCCVEGCSA-N 367.361 1.925 30 40 FDEB CN(C)C[C@@H]1CN(c2nccc(B3OC(C)(C)C(C)(C)O3)c2F)CCO1 265540538 CXYGJHCVTRSTIC-CYBMUJFWSA-N 365.258 1.287 30 40 FDEB C=CCN1C(=O)c2ccc(C(=O)NC3(C(=O)O)CCCCC3)cc2C1=O 12981959 FHRCTWCMJSUBGU-UHFFFAOYSA-N 356.378 1.986 30 40 FDEB COCCn1c(=O)[nH]c2ccccc2/c1=N\C(=O)Nc1ccccc1C#N 101113652 ORCWFKVUJGZOIQ-HAVVHWLPSA-N 363.377 1.980 30 40 FDEB CCOc1cc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CC(OC)OC)ccc1O 813468 ZNEPNCUUADDUSO-MRXNPFEDSA-N 365.382 1.694 30 40 FDEB Cc1cc(C)c[n+](C2=C(O)C(=O)C([n+]3cc(C)cc(C)c3)=C(O)C2=O)c1 104208977 KJJRIJBDDLFVGP-UHFFFAOYSA-P 352.390 1.800 30 40 FDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2 101316493 ASVKPASSMFFZKC-ONWTXVAASA-N 368.436 1.032 30 40 FDEB C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)NC2CCCCC2)C1=O 20795652 IATHKGLEKXHLLD-IBGZPJMESA-N 354.410 1.774 30 40 FDEB C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]3CC[C@@](O)(C(=O)CO)[C@]3(C)C[C@H]3O[C@@]312 503932770 FJCQSIDXADHVFH-DTXPVNRKSA-N 360.450 1.942 30 40 FDEB N#Cc1nccnc1O[C@@H]1CCCN(C(=O)Cc2ccc3c(c2)OCO3)C1 225485649 DNRIMRQHHNIVJD-CQSZACIVSA-N 366.377 1.689 30 40 FDEB CNc1ccc(C#N)cc1NC(=O)CNC(=O)c1ccc2c(c1)OCO2 577847114 UBQFPIHMZMQGFQ-UHFFFAOYSA-N 352.350 1.697 30 40 FDEB N#Cc1cccnc1N1C[C@H]2COCC[C@]2(C(=O)N2CCC=C(F)C2)C1 685940428 KZZIVYGOOCGAGG-KXBFYZLASA-N 356.401 1.882 30 40 FDEB COc1ccccc1N1/C(=N/C(=O)C2CC2)S[C@H]2CS(=O)(=O)C[C@H]21 5306416 QGJAZHFBUOXYFR-HOUNFRTDSA-N 366.464 1.707 30 40 FDEB Cc1ccc(NC(=O)CN2C(=O)/C(=N\NC(N)=S)c3ccccc32)cc1 15776817 LDCSTXYBANSWSJ-PGMHBOJBSA-N 367.434 1.518 30 40 FDEB O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C\c2cc([N+](=O)[O-])ccc2O)cc1 17147979 VLVJIQLQZUBUMO-ZSOIEALJSA-N 366.311 1.521 30 40 FDEB Cc1cccc(C)c1N1/C(=N\C(=O)CC#N)S[C@@H]2CS(=O)(=O)C[C@H]21 101309951 NYXWKZYTPJRPOP-TXXBVZAJSA-N 363.464 1.819 30 40 FDEB CCCS(=O)(=O)N1CC[C@@]2(C[C@@H](Nc3cccc(C#N)n3)CO2)C1 107226304 DUIFZDBFSLEKEX-GDBMZVCRSA-N 350.444 1.338 30 40 FDEB CCN(C(=O)Cn1c(=O)c(C#N)c2n(c1=O)CCC2)c1ccccc1C 10559682 LGCYGEZYHTXVGD-UHFFFAOYSA-N 352.394 1.189 30 40 FDEB Cn1cc(/C=C2/CCCc3cc(C(=O)O)ccc3C2=O)c(=O)n(C)c1=O 585138472 USIKUQNOHDRBQG-XFXZXTDPSA-N 354.362 1.385 30 40 FDEB O=C(C1=C(O)C(=O)N(CCNCCO)[C@H]1c1ccccn1)c1ccccc1 19972722 JVERWDORYIYICW-KRWDZBQOSA-N 367.405 1.242 30 40 FDEB C=CCn1c(SCC(=O)c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 624711 HYLOIXZVLGRCBW-UHFFFAOYSA-N 370.434 1.595 30 40 FDEB CC(C)=C1[C@H]2CC[C@@H]1[C@H](COS(C)(=O)=O)[C@@H]2COS(C)(=O)=O 1609777 AIUKOLNWMVFTSZ-FNFFVJSTSA-N 352.474 1.547 30 40 FDEB O=C(O)C[C@H]1S/C(=N\N=C\c2ccc(Br)s2)NC1=O 3275696 AFROSEMYZNHCMC-YZXZPUIHSA-N 362.230 1.907 30 40 FDEB CCCCCn1c(N/N=C/c2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C 4322609 QECIPUCHVYELDH-YBFXNURJSA-N 370.413 1.765 30 40 FDEB C=CCOC1=C(C(=O)N2CCOCC2)N(C)S(=O)(=O)c2ccccc21 5206356 GCKSBJWWVQBVLN-UHFFFAOYSA-N 364.423 1.051 30 40 FDEB CN(C)S(=O)(=O)c1ccc(NC(=O)CNc2cccc(C#N)c2)cc1 6651420 BEOWUHTWMJPRJH-UHFFFAOYSA-N 358.423 1.859 30 40 FDEB COc1cc(OC)c(OC)cc1/C=N/Nc1ccc(S(N)(=O)=O)cc1 5889346 AIYMQUAHESBPLT-VCHYOVAHSA-N 365.411 1.806 30 40 FDEB C[C@]1(O)CCOC[C@H]1[C@@H]1CCCN1S(=O)(=O)c1ccccc1C#N 583616320 SHNSWIKTCQYEKG-ZOBUZTSGSA-N 350.440 1.499 30 40 FDEB CCOc1cc(/C=C2\NC(=O)NC2=O)c(Br)cc1OCC#N 2772410 SNOJGEHTNKEYDI-YHYXMXQVSA-N 366.171 1.930 30 40 FDEB CCCCCC(=O)NC(=S)Nc1ccc(S(=O)(=O)N=C(N)N)cc1 20283357 UXKTWJUDCKSYRU-UHFFFAOYSA-N 371.488 1.042 30 40 FDEB COC(=O)C1=C(C(C)=O)[C@@H](c2ccc(OC)cc2OC)N2NN=NC2=N1 3634044 DHUHRZVHYVMTGY-CQSZACIVSA-N 359.342 1.318 30 40 FDEB CCOC(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2C#N)CC1 26746293 CXUZJKOECGSKCZ-UHFFFAOYSA-N 357.819 1.674 30 40 FDEB COc1ccc(O)c(C(=O)c2cc(C#N)c(O)[n+](-c3nccs3)c2)c1 5861969 WEVFZSPDYOKFON-UHFFFAOYSA-O 354.367 1.942 30 40 FDEB CCOC(=O)c1ccc(N2CCN(C(=O)c3cc(C#N)c[nH]3)CC2)nc1 75092958 OHZMQYILRBYTQP-UHFFFAOYSA-N 353.382 1.420 30 40 FDEB N#Cc1cccc(C(=O)N2Cc3cncn3[C@H](C(=O)N3CCCCO3)C2)c1 585095941 FNXVUJJZEBALFJ-KRWDZBQOSA-N 365.393 1.506 30 40 FDEB Cc1ccc(S(=O)(=O)N/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1 5415771 GKGBNNUNXWRLEL-UHFFFAOYSA-N 360.351 1.538 30 40 FDEB C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)/C(C)=C/CO)CC(=C)[C@@H]1C=C[C@](C)(O)[C@H]21 257432419 HCGYMFPNEDDKQY-XPEXWYNFSA-N 360.406 1.448 30 40 FDEB biogenic CN(C)C(=O)C1(Nc2ccnn2C)CCN(Cc2ccccc2C#N)CC1 2055759345 NOHSGRFFWLFJSJ-UHFFFAOYSA-N 366.469 1.827 30 40 FDEB C=CCNC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1CC=C 3515905 CGICNTUFCUCLPE-UHFFFAOYSA-N 358.423 1.686 30 40 FDEB Cc1ccc([C@H](O)/C(=N\N)c2nc3ccc([N+](=O)[O-])cc3nc2O)cc1 104296335 BHJGXHBRCHDZJQ-AKGOGDBKSA-N 353.338 1.948 30 40 FDEB CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1ccc(S(N)(=O)=O)cc1 100005668 DZGDAJDXLWCVEJ-XDJHFCHBSA-N 357.395 1.525 30 40 FDEB CCOC(=O)N1CCN(C(=O)COc2ccc(C#N)cc2Cl)CC1 7856491 RFULIWLIXBYXCG-UHFFFAOYSA-N 351.790 1.891 30 40 FDEB CC(=O)Nc1ccc(S(=O)(=O)N=C2NCN(CCC(C)C)CN2)cc1 19959119 FPSIIACGSSQVME-UHFFFAOYSA-N 367.475 1.146 30 40 FDEB COC(=O)COc1ccccc1C=Nn1c(O)nc2ccccc2c1=O 409366243 ZMBXGOGBUBFJOR-UHFFFAOYSA-N 353.334 1.536 30 40 FDEB CN(C)CCNc1oc(-c2ccc(S(=O)(=O)N(C)C)o2)nc1C#N 71284511 PRLVDWLIZSZYLJ-UHFFFAOYSA-N 353.404 1.030 30 40 FDEB O=[N+]([O-])c1cc(S(=O)(=O)On2nnc3ccccc32)ccc1Cl 255190810 ZQGICPIZPJRHGH-UHFFFAOYSA-N 354.731 1.810 30 40 FDEB C=CCn1c(SCC(=O)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 13739353 RIXOETZHCDGIHT-UHFFFAOYSA-N 356.407 1.584 30 40 FDEB Cc1ccc([C@@H](O)/C(=N/N)c2nc3ccc([N+](=O)[O-])cc3nc2O)cc1 17823529 BHJGXHBRCHDZJQ-ZFMLPXDISA-N 353.338 1.948 30 40 FDEB N#Cc1nc(-c2ccco2)oc1N1CCN(CC(=O)N2CCCC2=O)CC1 27105417 UPRYBFNTNVKLSM-UHFFFAOYSA-N 369.381 1.077 30 40 FDEB COc1ccc(CN2/C(=N\C(C)=O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 101318509 SSVYEBXYFIUOHG-LPPHJRPXSA-N 354.453 1.312 30 40 FDEB COc1ccc(CNC(=O)[C@H](C)Sc2ncc(C#N)c(N)n2)cc1OC 7204593 HRNDKSUOHQHTMH-JTQLQIEISA-N 373.438 1.745 30 40 FDEB C=CC[C@H](CO)CNC(=O)[C@@H](C)NC(=O)c1ccc(Br)cc1 95986123 MJNNKSCDZGGSJV-NEPJUHHUSA-N 369.259 1.868 30 40 FDEB CC(=O)NCc1ccc(S(=O)(=O)N(CCC#N)Cc2cccnc2)cc1 12551348 PALSAIAWAPCUBU-UHFFFAOYSA-N 372.450 1.822 30 40 FDEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F 101306233 KAWTYVSCCSGSEX-AZNAFKMUSA-N 358.416 1.074 30 40 FDEB Cn1c(NC[C@H](c2ccco2)N2CCCCC2)c(C#N)c(=O)n(C)c1=O 12615351 DCYDFIKZXOOILQ-CQSZACIVSA-N 357.414 1.188 30 40 FDEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCC#N 59139890 QHLWDDPPQHTYQS-UHFFFAOYSA-N 355.419 1.916 30 40 FDEB CN(C(=O)CN1CCN(C(=O)c2ccco2)CC1)C1(C#N)CCCCC1 36392202 RCXIWRLJVBYLTC-UHFFFAOYSA-N 358.442 1.722 30 40 FDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2 5396658 ASVKPASSMFFZKC-TXDZGAJXSA-N 368.436 1.032 30 40 FDEB CCCCNC(=O)C[C@@H]1S/C(=N/N=C/c2ccc(OC)cc2)NC1=O 5978316 NHHFNKZRQFBVTF-YRIIZNAFSA-N 362.455 1.923 30 40 FDEB CN(C)S(=O)(=O)N(CC#N)Cc1cccc(C(=O)N2CCCCC2)c1 289479750 XUXPQSYCPXIJCF-UHFFFAOYSA-N 364.471 1.445 30 40 FDEB COC(=O)c1ccc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)cc1 32170374 CSYKZSSEWNVJQC-JMIUGGIZSA-N 359.361 1.685 30 40 FDEB C#C[C@](C)(CC)OC[C@@H](O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 22918257 HJEOOMUVEKUXHJ-GHTZIAJQSA-N 374.481 1.712 30 40 FDEB C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C/C=C1\C(=O)OC[C@H]1O 226290029 BOJKULTULYSRAS-VILIZSDZSA-N 350.455 1.963 30 40 FDEB biogenic,in-vitro O=[N+]([O-])c1ccccc1/C=C/C=N/NC(=S)NCCN1CCOCC1 21487012 UVQHMBCAHRUZBR-KDOXUUJXSA-N 363.443 1.390 30 40 FDEB C=CCOc1c(Br)cc(/C=N/Nc2nn[nH]n2)cc1OC 6793305 GTMLHWBRMDCZRG-VGOFMYFVSA-N 353.180 1.982 30 40 FDEB C=CCN1C(=O)[C@H]2[C@@H](CC(C)C)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 9044396 UODRRSHNGLIZDL-OLPIVMHESA-N 353.422 1.639 30 40 FDEB CCCOc1ccc(N2C(=O)C[C@H](N3CCN(CCC#N)CC3)C2=O)cc1 19371415 HIQTUBVJIIUCPY-SFHVURJKSA-N 370.453 1.639 30 40 FDEB N#CCc1ccc(OC[C@H](O)CN2C(=O)C[C@@]3(CCSC3)C2=O)cc1 58209135 XEMXVXGQTDDZPT-RDTXWAMCSA-N 360.435 1.375 30 40 FDEB C=CCn1c(=O)c2c(nc(N/N=C/c3ccc(OC)cc3)n2C)n(C)c1=O 4370934 DREQDBGSTDHOPE-YBFXNURJSA-N 368.397 1.074 30 40 FDEB C=CCNC(=O)CSc1nnc(N2CCOCC2)n1-c1ccccc1C 8779987 HFKPMRVYBHTXSZ-UHFFFAOYSA-N 373.482 1.807 30 40 FDEB COc1cccc2c1C(=O)C1=C(C2=O)c2c(O)cc(CO)cc2[C@@H](O)[C@H]1O 1591298 ZJSLMQLVFYXGOW-QUCCMNQESA-N 368.341 1.134 30 40 FDEB biogenic COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 17028728 DEPOTKSHTJPHDF-DDVQTAGUSA-N 374.871 1.588 30 40 FDEB CCN1C(=O)/C(=C/N(C)C)S/C1=N\S(=O)(=O)c1ccc(F)cc1 102547026 RJNYFJXNOGTARC-GNMDZJRLSA-N 357.432 1.869 30 40 FDEB Nc1ccccc1C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 12522832 YWPDZGZHKNPLQB-UHFFFAOYSA-N 358.423 1.992 30 40 FDEB N#Cc1ccccc1S(=O)(=O)NCc1ccc(CN2CCOCC2)cc1 12790422 OVGGVXDJNRYCPW-UHFFFAOYSA-N 371.462 1.869 30 40 FDEB Cc1cc[n+](CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)cc1 6879285 FMIVLVWWIGRUTF-UHFFFAOYSA-O 368.866 1.825 30 40 FDEB CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](S(C)(=O)=O)[C@@H]1c1cccc(F)c1 218669745 IGHKGWSOCHWMFG-XEZPLFJOSA-N 357.403 1.799 30 40 FDEB N#Cc1ccc(S(=O)(=O)N[C@H]2[C@H](O)[C@H](O)C[C@@H]2c2ccccc2)cc1 72321850 JYNMSZBKNFVNAK-BRSBDYLESA-N 358.419 1.114 30 40 FDEB biogenic,in-vitro C=CCN1C(=O)/C(=C\c2ccc3c(c2)n(C)c(=O)n3C)C(O)=NC1=S 15013714 BWZYZKSTAHVPPI-FLIBITNWSA-N 356.407 1.530 30 40 FDEB Cn1cnc2c(N3CCN(c4ncc(C#N)cc4Cl)CC3)ncnc21 1888890219 KYBYEEMLEABTSP-UHFFFAOYSA-N 354.805 1.610 30 40 FDEB N#Cc1cc2c(nc1N1CC(Cn3nc(C4CC4)ccc3=O)C1)CCOC2 585602634 KBIYLTHKTCYJRX-UHFFFAOYSA-N 363.421 1.596 30 40 FDEB COc1cc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCO)ccc1O 102605096 ZGPVMANZMHWDFP-GROYHEBESA-N 369.373 1.815 30 40 FDEB C=CCNC(=O)NC(=O)CN1CCN(c2cc(Cl)ccc2C)CC1 35269193 VZHWOHKXGIUNEI-UHFFFAOYSA-N 350.850 1.782 30 40 FDEB C=CCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(C)CC1 2248347 ZSFFFMYTTBDUTF-AWEZNQCLSA-N 350.426 1.291 30 40 FDEB O=C(O)C[C@H]1C(=O)N2CCNC2=C1C(=O)c1ccc(Br)cc1 62716245 MSBIMCGWXVMGCG-SNVBAGLBSA-N 365.183 1.380 30 40 FDEB COc1ccc(Cn2nnnc2SCC(=O)N[C@](C)(C#N)C2CC2)cc1 16369044 IXGKFQGGFFANAP-QGZVFWFLSA-N 372.454 1.631 30 40 FDEB N#CC1(NC(=O)CSc2n[nH]c(=O)n2Cc2ccccc2)CCCC1 16803213 SVKRCILOBFKTSX-UHFFFAOYSA-N 357.439 1.664 30 40 FDEB C[C@H](c1ccccc1)[C@@H](NCc1cc(O)n2ncc(C#N)c2n1)C(N)=O 1559872701 BKTLHTMIVKNKSW-BDJLRTHQSA-N 350.382 1.054 30 40 FDEB N#Cc1cccc(S(=O)(=O)N2CCN(C(=O)CC3CCCC3)CC2)c1 12952496 JFNJUVMSSFPYFN-UHFFFAOYSA-N 361.467 1.971 30 40 FDEB CC(=O)Nc1ccc(CC(=O)N2CCc3[nH]c(=O)c(C#N)cc3C2)cc1 225682345 LHKIZBIZJSUQMI-UHFFFAOYSA-N 350.378 1.332 30 40 FDEB NC(=O)C(F)(F)C(F)(F)C(F)(F)O[C@@](F)(C(N)=O)C(F)(F)F 102055306 PICDRBAZXJMUNX-BYPYZUCNSA-N 354.100 1.065 30 40 FDEB C#CCOc1cc(Br)c(/C=C2\NC(=O)NC2=O)cc1OC 2099741 PEUYLGRJXTWJAF-YHYXMXQVSA-N 351.156 1.650 30 40 FDEB N#Cc1cn(C2CC2)c(=O)n(CC(=O)c2ccc3c(c2)OCCCO3)c1=O 48311995 CHROBDUCOJYLAE-UHFFFAOYSA-N 367.361 1.261 30 40 FDEB C#CCN(C[C@H]1CCCO1)C(=O)NCc1cccnc1-n1ccnc1C 72268232 MHBNPUORDVJJMN-QGZVFWFLSA-N 353.426 1.900 30 40 FDEB C=CCn1c(N/N=C\c2ccc(OC)cc2)nc2c1c(=O)n(C)c(=O)n2C 62825035 WKJSUOIUHPVIFE-ODLFYWEKSA-N 368.397 1.074 30 40 FDEB C=CCSc1nc2ccccc2n1CN1CCN(S(C)(=O)=O)CC1 24014362 VEOVYJKIDUHYSB-UHFFFAOYSA-N 366.512 1.849 30 40 FDEB COC(CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc([N+](=O)[O-])cc1)OC 66088103 JZSDNJDDEVZUSN-CQSZACIVSA-N 350.327 1.498 30 40 FDEB CCNC(=S)N/N=C/c1ccc(OCC(=O)O)c(Br)c1 33795533 VLFPRXFOAYNTAT-GIDUJCDVSA-N 360.233 1.730 30 40 FDEB N#Cc1c2c(cn(CC(=O)NCCOc3ccc(F)cc3)c1=O)CCC2 576544509 DLOPGTWCOYGDII-UHFFFAOYSA-N 355.369 1.543 30 40 FDEB CN1/C(=N/C(=O)COc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@H]21 13681277 ZLMCYZYMFFLCNR-VVMFYBRISA-N 374.871 1.446 30 40 FDEB CC(=O)Nc1nc(C(=O)O[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)cs1 40072821 PSHCEOIQQSKEJO-VFZGTOFNSA-N 352.416 1.701 30 40 FDEB CO/N=C1/c2sccc2[C@H](NC(=O)CNC(=O)OC(C)(C)C)[C@H]1O 8665759 PIKJXCUVKRYVNV-SVTMPPRFSA-N 355.416 1.155 30 40 FDEB CCOc1ccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2C)cc1 13656127 KZBJDHYDEVAXIK-QPRSIOOTSA-N 368.480 1.355 30 40 FDEB COc1cccc(N2/C(=N\C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1 5244754 LWDVYBFAQXLSQR-OVZRNVPMSA-N 368.480 1.953 30 40 FDEB C[C@@H](C#N)CSc1ccccc1NC(=O)CN1CCS(=O)(=O)CC1 65453425 NMMXJXPEOSWLBR-ZDUSSCGKSA-N 367.496 1.607 30 40 FDEB N#Cc1ccc(NC(=O)CN(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)cc1 14161498 NRYKVGOTYVAKSF-INIZCTEOSA-N 373.434 1.779 30 40 FDEB C=CCn1c(SCCN2CCCS2(=O)=O)nnc1-c1ccncc1 95430750 NBKGVCCJFALTJR-UHFFFAOYSA-N 365.484 1.654 30 40 FDEB COc1cc(/C=C/C(=O)NCc2nnc(C3CC3)n2C)ccc1OCC#N 95465581 UEWJGYNWICWQLS-XBXARRHUSA-N 367.409 1.933 30 40 FDEB O=C(CSc1nnc(CSc2ncccn2)n1-c1ccccc1)NO 4270240 DCRCQLYTICNFCS-UHFFFAOYSA-N 374.451 1.947 30 40 FDEB COc1ccccc1OCC(=O)N1CCC[C@H](Oc2nccnc2C#N)C1 225481275 CTHIIJLKHAYWJO-AWEZNQCLSA-N 368.393 1.806 30 40 FDEB C=CCc1ccc(OCC(=O)N2CCN(C(=O)C3CC3)CC2)c(OC)c1 32988595 OBGMMOQMHHUYQF-UHFFFAOYSA-N 358.438 1.883 30 40 FDEB C[C@H](NC(=O)c1cccc(S(=O)(=O)NCCC#N)c1)c1ccccn1 28784799 IYGBZCPZDGDYNP-ZDUSSCGKSA-N 358.423 1.765 30 40 FDEB Cc1ccc(N2/C(=N\C(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1C 101318191 UWUYSWNARLUIRM-QJGXAYKQSA-N 363.464 1.819 30 40 FDEB C=CCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)NC3CC3)nnc12 5277557 CURUPTMKOVLCJR-LLVKDONJSA-N 369.450 1.989 30 40 FDEB C[C@H](C(=O)N(CCC#N)c1ccccc1)N1CCN(c2ncccn2)CC1 14787736 JLPRPJPEWYFZDT-QGZVFWFLSA-N 364.453 1.934 30 40 FDEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1N=Cc1cc([N+](=O)[O-])c(O)cc1O)[C@@H]1C[C@@H]31 408917867 CDGIVGZHGVETBU-JVWCJPHESA-N 369.333 1.393 30 40 FDEB C=C[C@@H](CC)CC(=O)N1CCO[C@@](C)(CNC(=O)Cc2cnc(C)o2)C1 1775990768 FCERMCQFOISVDC-KXBFYZLASA-N 363.458 1.862 30 40 FDEB CN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 111423150 DSRUAYIFDCHEEV-UHFFFAOYSA-N 357.194 1.666 30 40 FDEB CCN1CCN(CC#CCOC2CCN(c3ncc(F)cn3)CC2)CC1 1889083334 ZOIQSVHZLBPSQW-UHFFFAOYSA-N 361.465 1.242 30 40 FDEB C=CCNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 3207376 KEUIHKDHVUYQPZ-UHFFFAOYSA-N 366.468 1.394 30 40 FDEB CC(C)(C)OC(=O)N1Cc2ccccc2C[C@@H]1C(=O)ON1C(=O)CCC1=O 2418459 QIBWBCHBFWAJCF-CQSZACIVSA-N 374.393 1.956 30 40 FDEB CN1/C(=N/C(=O)Cc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21 9530522 GRLJUKYMUZBGBR-XTJHUYNNSA-N 358.872 1.609 30 40 FDEB CC(C)[C@@](C)(C#N)NC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O 8890248 VJEVFORZVVAVRN-MOPGFXCFSA-N 354.410 1.434 30 40 FDEB CC(=O)Oc1cc(N(C)C)ccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409407659 NIQQBLFYJHZEOY-DSIZOQBWSA-N 367.405 1.819 30 40 FDEB C[C@@H](OC(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12)C(=O)Nc1cccc(C#N)c1 5876583 ZNAZODRCMKJYMN-OMPKRAJASA-N 373.434 1.882 30 40 FDEB C=CCNC(=S)NN1C(=O)N[C@](C)(c2ccc(OC(F)F)cc2)C1=O 16308481 GUVSKUHZBAXIQG-OAHLLOKOSA-N 370.381 1.620 30 40 FDEB C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)NCC(F)(F)F)C1=O 32859555 UHCFNEFLTPMNEA-CQSZACIVSA-N 354.288 1.004 30 40 FDEB N#Cc1ccnc(N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c1 24442335 GMPIXKDCEBFCDI-UHFFFAOYSA-N 373.394 1.372 30 40 FDEB O=S(=O)(C/C(O)=N/c1ncn[nH]1)Cc1cccc(Br)c1 58191529 VUJRAMWJFFTAGL-UHFFFAOYSA-N 359.205 1.770 30 40 FDEB COc1cc(/C=C/C(=O)OCC(=O)N(C)CCC#N)ccc1OCC#N 3284209 GNKZQMULEPLZFU-FNORWQNLSA-N 357.366 1.526 30 40 FDEB Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(C#N)cc1)C1=C(CCCC1=O)N2 4279361 VNWMQJMNPPVEAT-OAHLLOKOSA-N 362.389 1.520 30 40 FDEB COc1cc(C#N)ccc1OCC(=O)N1C[C@@H](C(N)=O)Oc2ccccc21 14163974 SBDOBSRZBRAMNQ-KRWDZBQOSA-N 367.361 1.225 30 40 FDEB C=CCN1C(=O)N/C(=C/c2ccc(OCC(=O)OC)c(OCC)c2)C1=O 409138551 DODJEDMPCYXGRC-UKTHLTGXSA-N 360.366 1.716 30 40 FDEB COc1cc([N+](=O)[O-])ccc1N/N=C1/C(=O)N(c2ccccc2)N=C1N 103122194 GWNSZTWHTSRXJJ-XMHGGMMESA-N 354.326 1.690 30 40 FDEB CO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@H]2OC(C)(C)O[C@H]12 4791899 IAPMZKRZMYQZSW-LJISPDSOSA-N 358.412 1.592 30 40 FDEB CNC(=O)[C@H]1CN(CC(=O)Nc2ccccc2C#N)c2ccccc2O1 7252847 SWVDEHGZGHBXOA-QGZVFWFLSA-N 350.378 1.510 30 40 FDEB COCCCn1c(SCC(=O)NC2(C#N)CCCCC2)n[nH]c1=O 7348153 KVAFGHHRQFHNBZ-UHFFFAOYSA-N 353.448 1.043 30 40 FDEB CC(C)(C)OCCN1CCN(S(=O)(=O)c2ccccc2C#N)CC1 58182124 IXIZRSFGNZUDHY-UHFFFAOYSA-N 351.472 1.680 30 40 FDEB CCOC(=O)/C(=N/NC1=C(C)[C@@H](C)[C@H](c2ccccc2)C1=O)C(=O)C#N 1554503332 DCPCXALIYDRLBM-YVXBCZJXSA-N 353.378 1.864 30 40 FDEB CCN1C[C@]2([N+](=O)[O-])C(=O)c3ccccc3[C@]([N+](=O)[O-])(C1)[C@H]2CC(C)=O 36033888 JWYLXXIYJHBGDO-DJIMGWMZSA-N 361.354 1.301 30 40 FDEB N#CC1(C#N)OC(C#N)(C#N)[C@H]2C(I)=CS[C@H]21 984417 GMMABAYTETYHTR-JGVFFNPUSA-N 354.132 1.597 30 40 FDEB COc1cc2nc([C@@H](C#N)C(=O)CSC(C)=O)[nH]c(=O)c2cc1OC 9452588 DXKYTANVINRYLQ-JTQLQIEISA-N 361.379 1.396 30 40 FDEB COC[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 12983606 FPJKKBPCRRLRQF-ZDUSSCGKSA-N 365.455 1.110 30 40 FDEB C[C@@H](NC(=O)C1CCCCC1)C(=O)NS(=O)(=O)c1ccc(C#N)cc1 89518730 FHZULKYIZGCPBY-GFCCVEGCSA-N 363.439 1.448 30 40 FDEB CCOC(=O)Cc1cc(=O)[nH]c(/N=C(/N)Nc2ccc(C)c(Cl)c2)n1 13634069 ZKHDUCDZACMTNZ-UHFFFAOYSA-N 363.805 1.896 30 40 FDEB Cn1cc(C(=O)N2C[C@@H]3CN(c4ccc(C#N)cn4)C[C@H]3C2)c(C(F)F)n1 1888863942 IHAQNQUSLWMYOW-STQMWFEESA-N 372.379 1.833 30 40 FDEB C[C@H](NC(=O)c1ccccc1Cl)C(=O)NCCNc1ncccc1C#N 32933029 XYYMQBDASUYPOC-LBPRGKRZSA-N 371.828 1.953 30 40 FDEB N#CCCN(CCN1CCOCC1)S(=O)(=O)c1cc(F)cc(F)c1 72592336 FYBULFVCSYRKQX-UHFFFAOYSA-N 359.398 1.201 30 40 FDEB C=CCN1C(=O)[C@@H](CC(=O)NCC(=O)O)S/C1=N/c1ccc(F)cc1 100912536 KBOMMOMIGAYWRO-OHEASWGXSA-N 365.386 1.534 30 40 FDEB CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](C)C2)[C@]12C(=O)Nc1ccccc12 8559943 JIDXKTIBOOJWEO-FVINQWEUSA-N 368.389 1.893 30 40 FDEB C=C(C)C(=O)O[C@@H]1C[C@]23O[C@H]2CC/C(=C/[C@H]2OC(=O)C(=C)[C@@H]21)CO[C@@H]3O 104107844 ZGXVZQZFVYSUDU-IUJABUEMSA-N 362.378 1.169 30 40 FDEB C=C1C(=O)[C@@]23C[C@H]1CC[C@H]2[C@]12CO[C@@H](O)[C@@H]1C(C)(C)[C@@H](O)C[C@H]2OC3=O 104183894 MQOJPNKACWKUGI-OQNGOPMMSA-N 362.422 1.195 30 40 FDEB CN(C)S(=O)(=O)c1cccc(NC(=O)COc2ccccc2C#N)c1 6647715 OVOINFBHUMTERY-UHFFFAOYSA-N 359.407 1.826 30 40 FDEB COc1nn(C)cc1C(=O)N1CCC[C@H](COc2cc(C#N)ccn2)C1 1776008041 UPSXAMOQPQSHLB-AWEZNQCLSA-N 355.398 1.627 30 40 FDEB CN(Cc1ccccc1N1CCCCC1)c1c(C#N)c(=O)n(C)c(=O)n1C 12564346 DOZLWNNIFWNMMI-UHFFFAOYSA-N 367.453 1.582 30 40 FDEB COC(=O)C(=O)[C@@H](C(=O)C=C(C)C)C(=O)C(=O)Nc1ccc(C)cc1C 102986916 RSIHBZPJVYCRFT-HNNXBMFYSA-N 359.378 1.705 30 40 FDEB C=CCN(C)S(=O)(=O)c1ccc(NC(=O)N2CCC(CO)CC2)cc1 48547973 PBIKHTGVOFJQER-UHFFFAOYSA-N 367.471 1.729 30 40 FDEB C#CCOc1cccc([C@H](CC(=O)OCC)c2oc(CO)cc(=O)c2O)c1 71281791 ZOUMJADMZSZOGM-INIZCTEOSA-N 372.373 1.935 30 40 FDEB N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F 6659774 ATEOVWAMRRYFRX-ONYLCFQQSA-N 371.390 1.480 30 40 FDEB CC[C@@H]1CN(S(=O)(=O)c2ccc(F)c(C#N)c2)CCN1C[C@@H](C)O 95433269 TUWACNRVRFQSEM-TZMCWYRMSA-N 355.435 1.163 30 40 FDEB COc1ccccc1[C@H]1C(C(C)=O)=C(O)C(=O)N1CCCN1CCOCC1 19904588 YCPUFTPFSRANHF-SFHVURJKSA-N 374.437 1.702 30 40 FDEB CCOc1ccc(NC(=O)CN(CCC#N)CCN2CCOCC2)cc1 96971336 GVKXBWONTGVDQQ-UHFFFAOYSA-N 360.458 1.572 30 40 FDEB Cc1ccc(C/N=C(/O)N2CC[C@](F)(CO)C2)c(O[C@H]2CCOC2)c1 328721387 WUYFKEPRLVJGCY-MAUKXSAKSA-N 352.406 1.983 30 40 FDEB CC1=C(NN=C2C(=O)N(C)C(=O)N(C)C2=O)C(=O)[C@H](c2ccccc2)[C@H]1C 1554504464 XVOMIFSACDTWRP-GWCFXTLKSA-N 368.393 1.259 30 40 FDEB C=C1C(=O)O[C@@H]2/C=C(/C)C[C@@H](O)/C=C(\CO)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12 5132522 LMMIAIJOVZTZBV-RMKXAOHVSA-N 362.422 1.982 30 40 FDEB CCOC(=O)COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1 4545146 NTPJXKLMZJECOW-KMCRKZOJSA-N 368.389 1.770 30 40 FDEB CS(=O)(=O)N1CCC[C@H]1C(=O)Nc1sc2c(c1C#N)CCCC2 44357014 NUMDFWBHBINJCK-LBPRGKRZSA-N 353.469 1.861 30 40 FDEB N#Cc1c(F)cccc1NCCNC(=O)C1CCN(C(=O)C2CC2)CC1 42105050 KEKWARDOFVBSBT-UHFFFAOYSA-N 358.417 1.874 30 40 FDEB NC(=S)N/N=C/c1cccc(CC(O)(C(F)(F)F)C(F)(F)F)n1 6512896 AZHYJALZUFPGFK-PTXOJBNSSA-N 360.283 1.647 30 40 FDEB O=[N+]([O-])c1cc2c(cc1/C=N/NC(=S)NC[C@@H]1CCCO1)OCO2 3297953 ASCLVPSFADDECV-JIURPICXSA-N 352.372 1.301 30 40 FDEB NC(=S)N1N=C(c2ccccc2)/C(=N/Nc2ccccc2[N+](=O)[O-])C1=O 13573732 UUCKDWPQLUZRLC-RGEXLXHISA-N 368.378 1.853 30 40 FDEB COC(=O)c1cnc(OCCN(C)C)c(B2OC(C)(C)C(C)(C)O2)c1 202752669 QTZRHZSABNELSD-UHFFFAOYSA-N 350.224 1.108 30 40 FDEB N#C/C(=N/Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)C(N)=O 100008360 PIRNAONYPZJFQF-QNGOZBTKSA-N 369.406 1.215 30 40 FDEB C=CCn1c(=O)c2c(nc3n2CCN3c2ccccc2OC)n(C)c1=O 13814756 OKRUYFNDUCPFAM-UHFFFAOYSA-N 353.382 1.243 30 40 FDEB Cc1cc(C)c(C#N)c(S[C@@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)n1 7188174 NVNUEVPLAFGOTR-QWHCGFSZSA-N 367.496 1.696 30 40 FDEB COC(=O)C1(C(=O)OC)[C@H](c2ccccc2Cl)[C@]1(C#N)C(=O)OC 18190145 NRWMPQWFNIMESQ-IAQYHMDHSA-N 351.742 1.453 30 40 FDEB C[C@@H](Oc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1)C(=O)O 409359955 OMYSIDBWYBCNIX-LLVKDONJSA-N 353.334 1.836 30 40 FDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(S(C)(=O)=O)nc1 40114365 HOZPYEAFCYSHCF-UHFFFAOYSA-N 374.422 1.233 30 40 FDEB Cn1nc(C(=O)Nc2ccccc2-n2ncc(C#N)c2N)cc1OC(F)F 590543033 JLCCPNCZTLJFTE-UHFFFAOYSA-N 373.323 1.913 30 40 FDEB COCCNc1oc(-c2ccc(S(=O)(=O)N(C)C)cc2)nc1C#N 12421016 PWXKMBQFNQYTKE-UHFFFAOYSA-N 350.400 1.522 30 40 FDEB COC(=O)C1=C(C(C)=O)[C@@H](c2cc(OC)ccc2OC)N2NN=NC2=N1 3634048 KCIMVIUEVWUFNQ-CQSZACIVSA-N 359.342 1.318 30 40 FDEB Cn1c(CN2CCN(c3oc(C4CC4)nc3C#N)CC2)nnc1C1CC1 58370317 IRBGAYPHQBXHNA-UHFFFAOYSA-N 353.430 1.752 30 40 FDEB CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1OC 9186990 MRLWITQHEXYMMS-SWHNUFMDSA-N 368.480 1.702 30 40 FDEB COC(=O)COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 409401265 AWMICJXPPHLAOL-MGBSGCIJSA-N 354.362 1.379 30 40 FDEB N#Cc1nccnc1O[C@H]1CCN(C(=O)[C@@H]2Cc3ccccc3CO2)C1 225803377 MVJOSAVJYBUMAQ-RDJZCZTQSA-N 350.378 1.469 30 40 FDEB C=CCN(CC=C)CC(=O)Nc1cc(C)nn1[C@@H]1CCS(=O)(=O)C1 45914525 QZTOLRPCTRNOAL-CQSZACIVSA-N 352.460 1.164 30 40 FDEB C[C@@H](O/N=C(/N)Cn1cccn1)C(=O)Nc1cccc(Br)c1 78808792 DPUAPZZUKBFOSF-SNVBAGLBSA-N 366.219 1.962 30 40 FDEB C#CCN([C@H]1CCc2ccccc21)S(=O)(=O)c1cc(C(N)=O)n(C)c1 56068989 XXXKDABBJHTGKM-INIZCTEOSA-N 357.435 1.435 30 40 FDEB N#CCSCC(=O)N1CCN(c2ncc(Br)cn2)CC1 48777849 YYMRHJVBKDRSBH-UHFFFAOYSA-N 356.249 1.144 30 40 FDEB Cn1c(N(Cc2ccccc2)Cc2ccco2)c(C#N)c(=O)n(C)c1=O 72313836 JFPYGNKLGSZWMR-UHFFFAOYSA-N 350.378 1.755 30 40 FDEB C#CCNC(=O)COC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])o1 8506582 RJQOVIBSZFJBSQ-UHFFFAOYSA-N 371.305 1.346 30 40 FDEB C#CCN1CCCN(C(=O)[C@H]2CC(=O)N(c3ccc(F)c(F)c3)C2)CC1 583651619 PWKCILOXXVZYCR-AWEZNQCLSA-N 361.392 1.485 30 40 FDEB C=CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C(=O)O)ccc1C 556223013 NMWLSCIOLDMJCX-ZDUSSCGKSA-N 373.452 1.057 30 40 FDEB N#Cc1ccc(OC[C@@H]2CO[C@@H]3CN(C(=O)c4csnn4)C[C@H]23)cc1 1565552618 PTFOQCKVGGBSSU-XNRPHZJLSA-N 356.407 1.576 30 40 FDEB C=CCN1CCO[C@@H]2CN(C(=O)c3c(C)nc4ccccn34)CC[C@@H]2C1 1565551342 CNQYIOZJBGFKOV-IAGOWNOFSA-N 354.454 1.992 30 40 FDEB C=CCNS(=O)(=O)c1ccc(C(=O)NCCN2CCC[C@@H](C)C2)cc1 32931455 GRXBMQABOMBLKA-OAHLLOKOSA-N 365.499 1.613 30 40 FDEB O=C(c1ccc2ccccc2c1)C1S(=O)(=O)OCCOS1(=O)=O 1647411 NYGUYYAVMUERTC-UHFFFAOYSA-N 356.377 1.055 30 40 FDEB CS(=O)(=O)N(CC(=O)NCc1ccc(F)cc1)c1ccc(C#N)cc1 54251284 PWHANRKXJDKIRN-UHFFFAOYSA-N 361.398 1.780 30 40 FDEB C=CCN1/C(=N\C(=O)Cc2cccc(C)c2)S[C@@H]2CS(=O)(=O)C[C@@H]21 32501483 VMKRKMTWRKZNQQ-WPIBOPBSSA-N 364.492 1.821 30 40 FDEB Cc1ccc(CN2CNC(=NS(=O)(=O)c3ccc(C)cc3)NC2)cc1 19332654 FXAOSBOLMIGRTG-UHFFFAOYSA-N 358.467 1.958 30 40 FDEB CNC(=O)[C@@H]1CN(C(=O)COc2cccc(C#N)c2)c2ccccc2O1 65609770 LECCZSNNKISNRV-KRWDZBQOSA-N 351.362 1.477 30 40 FDEB CN(C)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(C#N)cc2)cc1 6508944 CRYLFLMKTITHRA-UHFFFAOYSA-N 365.436 1.609 30 40 FDEB C=CCN(C)CC[C@@H]1CC[C@H](O)[C@@H](C(=O)NCc2ccc(OC)cc2)O1 30879307 QFMUIBDXLIOWID-FHWLQOOXSA-N 362.470 1.728 30 40 FDEB biogenic,in-vitro C[C@@H]1CN(C(=O)c2cccc(C#N)c2)C[C@]12CCN(CCN(C)C)C2=O 96201650 VHMPHYOCPNIHKL-FOIQADDNSA-N 354.454 1.430 30 40 FDEB N#Cc1ccc(NC(=O)c2c3c(nn2[C@@H]2CCS(=O)(=O)C2)CCC3)cc1 585188788 QAYKKXSVORZISQ-CQSZACIVSA-N 370.434 1.855 30 40 FDEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C)c1C 101310742 YTKMBPNKEKUFMJ-BKJYESAMSA-N 368.480 1.551 30 40 FDEB C#CCNS(=O)(=O)c1cccc(C(=O)Nc2cccc3cn[nH]c23)c1 26917888 SCSZMZUHGZVSBY-UHFFFAOYSA-N 354.391 1.727 30 40 FDEB Cc1ncc(/C(O)=N/Cc2ccc(S(=O)(=O)N3CCOCC3)s2)[nH]1 328816819 GRNBHLAHCPEQPR-UHFFFAOYSA-N 370.456 1.305 30 40 FDEB N#Cc1ccc(N2C[C@H]3CN(S(=O)(=O)Cc4ccccc4)C[C@H]3C2)cn1 1888875637 AFVALEWOTSIFKH-CALCHBBNSA-N 368.462 1.851 30 40 FDEB COc1ccc(N/N=C2\C(=O)N(C(N)=S)N=C2c2ccccc2)cc1 101932062 LKBJCSIOCYZMIP-HKWRFOASSA-N 353.407 1.953 30 40 FDEB CCOC(=O)c1cc[n+](CC#CC[n+]2ccc(C(=O)OCC)cc2)cc1 6402150 GPWFFWFZKAFKBT-UHFFFAOYSA-N 354.406 1.319 30 40 FDEB COc1ccc(N2/C(=N\C(C)=O)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1 101312758 WTTWSNJTLGTVOM-KNXNWKDLSA-N 370.452 1.325 30 40 FDEB Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)Nc1ccc(C#N)cc1 12765261 NUVIQHXGLNSCLV-UHFFFAOYSA-N 367.409 1.358 30 40 FDEB N#CCCN1CCN(S(=O)(=O)c2ccccc2Br)CC1 25720818 UCQQUZFKXPRIPS-UHFFFAOYSA-N 358.261 1.669 30 40 FDEB C=CCOC(=O)[C@@H]1[C@@H](c2cccc(OC)c2)c2c(O)n[nH]c2C[C@@]1(C)O 101329405 FXSIRFOWSICKNB-URLQWDBASA-N 358.394 1.908 30 40 FDEB Cc1cccc(C)c1N1/C(=N\C(=O)CC#N)S[C@H]2CS(=O)(=O)C[C@H]21 101309948 NYXWKZYTPJRPOP-ZZJCVSNXSA-N 363.464 1.819 30 40 FDEB C#CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OC)cc1OC)CC(=O)N2 9088008 XIOQJCLOLMRTPQ-GFCCVEGCSA-N 371.418 1.987 30 40 FDEB C=CCn1c(SCC(=O)N2CCNC2=O)nc2ccsc2c1=O 8329102 VTIAVQYFNFCCFT-UHFFFAOYSA-N 350.425 1.288 30 40 FDEB N#Cc1ccnc(N2CCN(C(=O)Cn3c(=O)cnc4ccccc43)CC2)c1 48325552 PRYXPDLPXPWGGA-UHFFFAOYSA-N 374.404 1.012 30 40 FDEB Cn1ccnc1CN1CCC[C@]2(COCCN(c3cccc(C#N)n3)C2)C1 96229097 BIJZVUIRTZTTNC-FQEVSTJZSA-N 366.469 1.806 30 40 FDEB N#Cc1ccc(N2C[C@@]3(CCN(C(=O)CC4(O)CCC4)C3)CC2=O)cc1 1565542935 KZKOMQODRHUDPC-IBGZPJMESA-N 353.422 1.819 30 40 FDEB Cc1cccc(-n2c(=C(C#N)C#N)s/c(=C/c3cnn(C)c3)c2=O)c1C 10986556 ZRPLRYRYGGOCCG-REZTVBANSA-N 361.430 1.276 30 40 FDEB CCN(CC)S(=O)(=O)NC(=O)Nc1c(C#N)cnn1-c1ccccc1 4108301 CZSMUYBLKAGNSO-UHFFFAOYSA-N 362.415 1.452 30 40 FDEB CNC(=S)N1C[C@@H](C)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1 6085113 BRXWIGSQEMVIDK-UKNJIDDLSA-N 372.541 1.866 30 40 FDEB N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 6658825 SEFDCUBOWXFRQR-OFXSGMSSSA-N 363.464 1.240 30 40 FDEB COC(=O)Cc1cc(O)nc(S[C@@H](C)C(=O)Nc2ccccc2C#N)n1 7029634 CIELKOROMPMGBD-JTQLQIEISA-N 372.406 1.889 30 40 FDEB O=C(O)C[C@H]1C[C@@H](O)CC/C1=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 5495678 ZJMDADJFELHGPA-LCTKXIDRSA-N 352.303 1.907 30 40 FDEB N#Cc1c(NC(=O)COC(=O)c2nccnc2N)sc2c1CCCC2 3601537 HXZBMQHQGKBFBV-UHFFFAOYSA-N 357.395 1.666 30 40 FDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1 6331032 LXDNRFWWJBXKCT-UHFFFAOYSA-N 373.409 1.844 30 40 FDEB N#CC1(C(=O)N2CC[C@@H]3OCCN(C(=O)c4cnccn4)[C@H]3C2)CCCC1 1565550938 ICEXUWMMOHGANB-HOTGVXAUSA-N 369.425 1.002 30 40 FDEB Cn1cccc1Cc1nnc(SCC(=O)NO)n1Cc1ccccc1 4270238 ZNKCGTJWHRZMMZ-UHFFFAOYSA-N 357.439 1.853 30 40 FDEB COc1cccc(N2/C(=N/C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 100937997 LWDVYBFAQXLSQR-SZGQWAQFSA-N 368.480 1.953 30 40 FDEB COc1ccc(CCNC(=O)/C(=N\O)c2csc(N)n2)cc1OC 101595260 MNHXNOIHDTYYBQ-UYRXBGFRSA-N 350.400 1.280 30 40 FDEB CN1C[C@H](C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)CC1=O 102171391 BATUZJDMONZFBD-VGSSETLESA-N 356.422 1.889 30 40 FDEB C=CCN1/C(=N\C(=O)c2ccc(OC)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 103730697 WDONSPCOXWHSFW-FZJVYVCZSA-N 366.464 1.592 30 40 FDEB N#Cc1cccc(C(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)c1 6530397 QKJLPICPYPYJEU-UHFFFAOYSA-N 359.363 1.001 30 40 FDEB CC(/C=C\c1ccc([N+](=O)[O-])o1)=N\N1C[C@H](CN2CCOCC2)OC1=O 104331397 CMVOURRLBQVUFZ-NBVPTRKHSA-N 364.358 1.730 30 40 FDEB O=C(O)COc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc1 409176979 CXPSWJQVXSYRLQ-JAEOCZLCSA-N 354.362 1.681 30 40 FDEB O=S(=O)(N=C1NCN(Cc2ccc(Cl)cc2)CN1)c1ccccc1 30874546 UROJKNWLNHIGLN-UHFFFAOYSA-N 364.858 1.995 30 40 FDEB CC(=O)Nc1nc(CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)cs1 602073082 FMOBOEBTZISVTP-QGZVFWFLSA-N 369.406 1.940 30 40 FDEB COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 5271687 GFNBEBOPNBBWHI-DDVQTAGUSA-N 374.871 1.588 30 40 FDEB C=CCOc1ccccc1C(=O)NC[C@H]([C@H]1CCOC1)N1CCOCC1 47852410 QCRVKGFSALAAMO-FUHWJXTLSA-N 360.454 1.719 30 40 FDEB C=C(Br)CNC(=O)C1=NN(c2ccccc2)[C@@H](C(N)=O)C1 58418260 YYLDQQVWZBQIGG-GFCCVEGCSA-N 351.204 1.131 30 40 FDEB COCCNC(=S)NCCNc1nc2ccc(OC)cc2cc1C#N 20151202 SKEQQZLGAJXSSW-UHFFFAOYSA-N 359.455 1.637 30 40 FDEB N#CCOC(=O)[C@H]1CCCCN1S(=O)(=O)c1cccc2nsnc12 19080081 LLIYQSXLYYVGHR-LLVKDONJSA-N 366.424 1.301 30 40 FDEB COc1ccc(C(=O)C2=C(CC(=O)O)C(=O)N(C)[C@@H]2SC)cc1OC 62716223 BKKDUTCSFOSJRL-QGZVFWFLSA-N 365.407 1.819 30 40 FDEB N#Cc1nccnc1O[C@H]1CC[C@H](NC(=O)[C@@H](O)c2ccccc2)CC1 252539190 NVTSLKYACBSQAP-ZOBUZTSGSA-N 352.394 1.888 30 40 FDEB O=C(CN1C(=O)CCC1=O)NCC#CCOc1cccc(C(F)(F)F)c1 90610472 LSZBEQPFOFZRLU-UHFFFAOYSA-N 368.311 1.353 30 40 FDEB CCCCn1c(N/N=C/c2ccc(C)cc2)nc2c1c(=O)n(C)c(=O)n2C 12558932 MYIHCCMJUIXGNO-UDWIEESQSA-N 368.441 1.988 30 40 FDEB O=C1CN(c2ccc(Cl)cc2)C(=O)CN1/N=C\c1ccc(O)c(O)c1 17175416 CQKXMHDWQABNFM-UWVJOHFNSA-N 359.769 1.961 30 40 FDEB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N[C@](C)(C#N)C(C)C)C2=O)cc1 8942880 ORGISRNHCYBBIE-RTBURBONSA-N 372.425 1.517 30 40 FDEB N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 101317312 WQXHAVTUEONYMW-AAGTZJIKSA-N 369.855 1.855 30 40 FDEB CS(=O)(=O)CCCC(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1 108769742 IXCDAUFDTHUIRX-UHFFFAOYSA-N 363.483 1.417 30 40 FDEB COc1ccc(C2=C(C(C)=O)[C@@H](C)Nc3c2c(=O)n(C)c(=O)n3C)cc1 96319452 RYYFMANMZGFAAP-SNVBAGLBSA-N 355.394 1.298 30 40 FDEB COc1ccc(S(=O)(=O)N(N=C(C)C)[C@@H]2CCS(=O)(=O)C2)cc1 575426602 WRXOUCYJNIFANO-GFCCVEGCSA-N 360.457 1.269 30 40 FDEB C=CCN1C(=O)NC(=O)/C(=C(/C)NCc2cc(OC)cc(OC)c2)C1=O 1283249 AHTJFPVCZKLMIE-RVDMUPIBSA-N 359.382 1.332 30 40 FDEB N#C[C@@H]1C(=O)N=C(N2CCN(c3ccccn3)CC2)NC12CCCCCC2 10385646 PTMIDTNVYQRTPB-MRXNPFEDSA-N 366.469 1.922 30 40 FDEB C=CCNC(=O)CN1CCN(c2ncnc3sc4c(c23)CCCC4)CC1 57332420 JITAUEOTLKROKL-UHFFFAOYSA-N 371.510 1.994 30 40 FDEB N#Cc1cnn(C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c1N 46438801 AWJJLFRYBFVRST-UHFFFAOYSA-N 370.372 1.784 30 40 FDEB C[C@]1(c2ccco2)NC(=O)N(CC(=O)Nc2ccc(CC#N)cc2)C1=O 12855205 YNCPPINQKDYMDH-GOSISDBHSA-N 352.350 1.751 30 40 FDEB C=CCN1/C(=N/C(=O)c2ccc(OC)cc2)S[C@H]2CS(=O)(=O)C[C@H]21 13624987 WDONSPCOXWHSFW-HJPHCXOUSA-N 366.464 1.592 30 40 FDEB O=C(O)COc1ccc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409405951 IZAOXTSUVVQQTL-VUKUWZNJSA-N 374.780 1.944 30 40 FDEB C=C[C@H](C)[C@@H](C)C(=O)NCC1(O)CCN(C(=O)Cc2cscn2)CC1 1775991734 MMUXQUYQFCNRRV-UONOGXRCSA-N 365.499 1.614 30 40 FDEB N#Cc1cc2c(nc1N1CCN(c3ccc4nccn4n3)CC1)CCOC2 1888897979 POSQLTNIOBDNNA-UHFFFAOYSA-N 361.409 1.395 30 40 FDEB CN(C(=O)CSc1nnc(C(F)(F)F)n1N)C1(C#N)CCCCC1 5993664 XXUXWRLAEZFLSQ-UHFFFAOYSA-N 362.381 1.788 30 40 FDEB Cc1ccc(S(=O)(=O)N2CC[C@H](Oc3nccnc3C#N)C2)s1 225804841 DAGUTWNBZQMQGC-NSHDSACASA-N 350.425 1.560 30 40 FDEB C=C1C(=O)O[C@@H]2[C@H](O)[C@@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@H](OC(=O)C=C(C)C)[C@@H]12 13339170 QQEQKSVDPDNRRR-SGJFRBPWSA-N 360.406 1.734 30 40 FDEB Cn1nnnc1SCC(=O)N(CCC#N)c1ccc2c(c1)OCCO2 6545175 QOWXKQIVTVWZFI-UHFFFAOYSA-N 360.399 1.020 30 40 FDEB C=CCNC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C 9338199 WFVHEPLBHCBYRC-UHFFFAOYSA-N 350.444 1.058 30 40 FDEB N#C[C@]1(C(=O)O)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc2c(c1)OCO2 218153490 VAPVFMKTNSXPFG-XYJFISCASA-N 371.370 1.950 30 40 FDEB Cc1cn(-c2ccc(C#N)cn2)[nH]c1=NC(=O)N=c1cc2n([nH]1)CCCC2 562262836 WPKNYRIFQZNQIU-UHFFFAOYSA-N 362.397 1.468 30 40 FDEB C#CCCCCC(=O)N1CCC[C@H](N2CCN(C(=O)C3CCC3)CC2=O)C1 1775989332 KVKLXCHSSVNZBG-SFHVURJKSA-N 373.497 1.642 30 40 FDEB CC1(C)OB([C@@H]2CCN(C(=O)N[C@@H]3CCCCNC3=O)C2)OC1(C)C 1776007597 OKGOQRCELQCPBM-CHWSQXEVSA-N 351.256 1.533 30 40 FDEB CC(C)(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)NCCC#N)C2=O)cc1 12983732 WBMQHDFLOOIMRU-LJQANCHMSA-N 356.426 1.781 30 40 FDEB C=CCOC(=O)[C@@H]1[C@H](c2cccc(OC)c2)c2c(O)n[nH]c2C[C@]1(C)O 13494534 FXSIRFOWSICKNB-ALKREAHSSA-N 358.394 1.908 30 40 FDEB Cc1nc(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)c(C#N)c(C)c1C 5172390 GDWIMYLCBGCWDE-GFCCVEGCSA-N 353.469 1.274 30 40 FDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1 101300165 MMCNRIZZJMJDFY-RNJZADNYSA-N 353.469 1.374 30 40 FDEB Cn1c(N2CCC[C@H](c3nc4ccccc4[nH]3)C2)c(C#N)c(=O)n(C)c1=O 12538873 PJXVNLPGFCMLFX-LBPRGKRZSA-N 364.409 1.216 30 40 FDEB CN(CCC#N)C(=O)COC(=O)[C@H](NC(=O)c1ccco1)c1ccccc1 27494950 VDXGKOZTICPURZ-QGZVFWFLSA-N 369.377 1.666 30 40 FDEB N#Cc1nccnc1O[C@H]1CCCN(C(=O)COc2ccccc2F)C1 225481632 YPMQVDUAFTZUHW-ZDUSSCGKSA-N 356.357 1.936 30 40 FDEB CC[C@@H]1CN(C(=O)c2ccc(C#N)cc2)[C@H](CO)[C@@H]1CN1CCOCC1 1772595033 RBSXKRFDHJLURB-BHIYHBOVSA-N 357.454 1.350 30 40 FDEB CN([C@H]1CCN(c2ccc(C#N)nc2)C1)S(=O)(=O)Cc1ccccc1 1888876155 QKNFANFTTZSNPB-SFHVURJKSA-N 356.451 1.994 30 40 FDEB COC(=O)c1ccccc1S(=O)(=O)/N=C(\O)c1ccc2c(c1)OCO2 46928453 XWJSEKLGFQXNNW-UHFFFAOYSA-N 363.347 1.895 30 40 FDEB N#Cc1ccnc(N2CCN(CN3C(=O)CC4(CCCCC4)C3=O)CC2)c1 23053675 HVBOXKBUYBBVAV-UHFFFAOYSA-N 367.453 1.742 30 40 FDEB C=CCOc1ccc(Br)cc1C=C1C(=O)NC(=O)NC1=O 2772207 XHUPEPFOQSGIRI-UHFFFAOYSA-N 351.156 1.763 30 40 FDEB C=CCNC(=O)CN1CCN(CC(=O)Nc2ccc(C(C)(C)C)cc2)CC1 27558711 LOZLDWDBAAPQPP-UHFFFAOYSA-N 372.513 1.842 30 40 FDEB COc1ccc(/C=N/n2nnc(C(=O)NCc3ccc(F)cc3)c2O)cc1 6006194 XTNSKJMLLNMOOV-SRZZPIQSSA-N 369.356 1.944 30 40 FDEB O=C(C[C@@H]1S/C(=N\C[C@@H]2CCCO2)NC1=O)NCCc1ccccc1 8516748 XXCBTFYWGKKZTM-GJZGRUSLSA-N 361.467 1.502 30 40 FDEB N#CCOc1ccc([N+](=O)[O-])cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409406592 KLPFBQKUAZHMLD-KUDNYVPYSA-N 366.333 1.638 30 40 FDEB Cc1ccc(N2CCC[C@H](/N=C(/O)N3CC[C@H](c4nc(C)no4)C3)C2)nn1 329142671 VCOOEOWNZVXSOG-GJZGRUSLSA-N 371.445 1.849 30 40 FDEB COC(=O)/C(=N/Nc1nc(=S)[nH]n1N)[C@@H](C#N)c1ccc(Cl)cc1 17197109 FZYJCFPBQINUDU-QDUVGAFFSA-N 365.806 1.556 30 40 FDEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C)o2)cc1 2720243 KDSWRPKGSLDFHB-UHFFFAOYSA-N 362.411 1.993 30 40 FDEB N#Cc1cc2c(cc1NC(=O)Cn1nnc(-c3ccccc3F)n1)OCO2 1444426 RLIOVKKWSHTLHK-UHFFFAOYSA-N 366.312 1.718 30 40 FDEB C=C(C)Cn1c(=O)c2c(nc3n(C[C@H]4CCCO4)c(C)c(C)n23)n(C)c1=O 4314285 WXFKBZFDUHWQDX-CQSZACIVSA-N 371.441 1.521 30 40 FDEB CCN(CC(=O)NCc1cccs1)S(=O)(=O)c1ccc(C#N)cc1 7215562 CQUIAVCXQDWKDI-UHFFFAOYSA-N 363.464 1.947 30 40 FDEB COc1ccc(N=C[C@H]2C(=O)NC(=O)N(c3ccccc3OC)C2=O)nn1 408533762 KSHTZQJTKRZVDX-JTQLQIEISA-N 369.337 1.095 30 40 FDEB CN(C)c1cccc2c(S(=O)(=O)N[C@H](CS)C(=O)O)cccc12 38494532 KXNJZQMDSRVUDK-GFCCVEGCSA-N 354.453 1.567 30 40 FDEB COc1ccc([C@H]2[C@@]3(C#N)C(N)=NC(OC)(OC)[C@]23C#N)c(OC)c1OC 100157901 SHZCIZDFORDIAJ-BHYGNILZSA-N 372.381 1.147 30 40 FDEB CCOC(=O)N1CCN(C(=O)COC(=O)c2ccccc2CC#N)CC1 22520833 LBIOPKSDFMDRMM-UHFFFAOYSA-N 359.382 1.210 30 40 FDEB COc1ccc([C@@H](O)CNC(=O)C(=O)Nc2ccccc2C#N)cc1OC 211089255 UECLYYQUNCRZSC-HNNXBMFYSA-N 369.377 1.364 30 40 FDEB CN1/C(=C\C(=O)Cn2c(=O)c(C#N)cn(C)c2=O)C(C)(C)c2ccccc21 32876415 WCTWZESYUOFDAW-MFOYZWKCSA-N 364.405 1.299 30 40 FDEB CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1cccc(OC)c1 102660956 DEAUCJYPJCFMPE-FZJVYVCZSA-N 368.480 1.702 30 40 FDEB COC(=O)c1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CC(OC)OC)cc1 813460 TWYDDEJTDVIUMF-OAHLLOKOSA-N 363.366 1.377 30 40 FDEB CCCCOCCCNC(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1 22963044 QRMMBJXTRIBWRK-UHFFFAOYSA-N 367.471 1.502 30 40 FDEB C=CCN(C)C(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(-c2ccccn2)nn1 3838671 XRVWHBHPKWYVFH-BBWFWOEESA-N 366.469 1.695 30 40 FDEB biogenic,in-vitro COc1cc(O)c2c(c1)CCC[C@@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O 3982130 QXPNJMHRUZCEAP-OVOCMQAOSA-N 364.394 1.520 30 40 FDEB biogenic,in-vitro Cc1nn(C)c2c(N3CCN(C(=O)c4cccc(C#N)c4)CC3)ncnc12 28557345 IBBFNMVVPCIFRC-UHFFFAOYSA-N 361.409 1.506 30 40 FDEB N#Cc1ccc(OC[C@H](O)Cn2nnn(-c3ccccc3Cl)c2=O)cc1 21563045 OAWNJSZOTLPFHB-CYBMUJFWSA-N 371.784 1.394 30 40 FDEB CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 16741061 RHFYSGAMOHVKMT-QPRSIOOTSA-N 352.481 1.736 30 40 FDEB COc1cccc2c1[C@H](O)[C@]1(O)C=CC3=C(C(=O)C[C@](C)(O)C3)[C@H]1[C@@H]2O 253397064 FIAHDCXBPGRVEK-YHDCXSKOSA-N 358.390 1.103 30 40 FDEB biogenic,in-vitro CCc1nc(N2C[C@H]3CN(c4ccc(C#N)cn4)C[C@@H]3C2)nc(O)c1F 1888866621 JGEZFQKNYMXRFG-CHWSQXEVSA-N 354.389 1.723 30 40 FDEB N#Cc1ccnc(N2C[C@H]3CN(S(=O)(=O)Cc4ccccc4)C[C@@H]3C2)c1 1888869612 PUALTEUVAGVSOQ-ROUUACIJSA-N 368.462 1.851 30 40 FDEB C=CCn1c(Cc2csc(NC(=O)c3nccnc3N)n2)n[nH]c1=S 12920974 ZUGVSAJYXDOZKV-UHFFFAOYSA-N 374.455 1.798 30 40 FDEB COC[C@](C)(C#N)NC(=O)Cc1csc(NC(=O)c2ccoc2C)n1 84044111 CFVLFYKUMWOESS-INIZCTEOSA-N 362.411 1.884 30 40 FDEB CCOc1ccccc1N1/C(=N/C(C)=O)S[C@H]2CS(=O)(=O)C[C@H]21 16741093 AVTGQZNKFOOOSK-OBWZAWMFSA-N 354.453 1.707 30 40 FDEB N#Cc1cccnc1N1C[C@@H]2CN(Cc3nnc(C(F)(F)F)o3)C[C@H]2C1 2086861257 ZXEJLIMUOIMFTO-RYUDHWBXSA-N 364.331 1.923 30 40 FDEB CCCCCCCCCn1c(NCCO)nc2c1c(=O)[nH]c(=O)n2C 3011447 DNNDAWWWJCQFJC-UHFFFAOYSA-N 351.451 1.578 30 40 FDEB N#Cc1ccc(S(=O)(=O)N2CCC(CCN3CCOCC3)CC2)cc1 58137348 OSGAPHBLGRTZFM-UHFFFAOYSA-N 363.483 1.681 30 40 FDEB C[C@@]1(c2cccc(C#N)c2)NC(=O)N(CC(=O)N2CCc3ccccc32)C1=O 58181904 ZIULTGSHDHSTCS-NRFANRHFSA-N 374.400 1.915 30 40 FDEB N#Cc1ccc(NC(=O)CN(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)cc1 14161495 NRYKVGOTYVAKSF-MRXNPFEDSA-N 373.434 1.779 30 40 FDEB C=CCOCCCC(=O)Nn1cnc2c(cnn2-c2ccccc2)c1=O 95962332 DZAJBHNNSLOQJS-UHFFFAOYSA-N 353.382 1.635 30 40 FDEB N#Cc1ccnc(N2C[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]3C2)n1 1146166917 QEMSVCDTRATBAR-KBPBESRZSA-N 355.423 1.105 30 40 FDEB N#Cc1cccc(S(=O)(=O)N[C@@H]2CCN(Cc3ccccc3)C2=O)c1 58193145 CJITVZKVSDIMDL-QGZVFWFLSA-N 355.419 1.638 30 40 FDEB COCCn1cnc2c(N3CCN(c4ccc(C#N)cn4)CC3)ncnc21 1888897851 MLYWNECUNGJQJN-UHFFFAOYSA-N 364.413 1.066 30 40 FDEB C=C1C(=O)[C@@]23[C@@H](OC)C[C@H]4[C@@]5(CCC[C@@]4(C)COC5)[C@@H]2[C@@H](O)C[C@@H]1[C@H]3O 4268220 RLKBGLRQBABHLC-NJHIYHCASA-N 362.466 1.711 30 40 FDEB O=C1CSC(=S)N1/N=C/c1ccc(SCCO)c([N+](=O)[O-])c1 6862851 DFJUVCIYXQHJCD-AWNIVKPZSA-N 357.438 1.873 30 40 FDEB N/C(=N\OC(=O)CCCN1C(=O)c2ccccc2C1=O)c1ccccc1 4685150 ZJBKJNUVYOIDAD-UHFFFAOYSA-N 351.362 1.927 30 40 FDEB COC(=O)c1cc(OC)c(OC)cc1NCC(=O)N[C@@](C)(C#N)C(C)C 15321585 YLODNFCJGINYEE-SFHVURJKSA-N 363.414 1.957 30 40 FDEB C#CCN(C[C@@H]1CCCO1)C(=O)NCCc1noc(-c2ccccn2)n1 72287724 FWZJBPWLGJYEBI-AWEZNQCLSA-N 355.398 1.498 30 40 FDEB N#Cc1ccccc1S(=O)(=O)N1CCC(N2C(=O)CSC2=O)CC1 206985054 ABTITQIAXSAXOF-UHFFFAOYSA-N 365.436 1.407 30 40 FDEB C=CCn1/c(=N/C(=O)C2=COCCO2)sc2cc(C(=O)OC)ccc21 100874247 MEOLJBJLNIYLTO-ZCXUNETKSA-N 360.391 1.991 30 40 FDEB C[C@@H](NC(=O)NC(=O)CSc1ncc(C#N)c(N)n1)[C@@H]1C[C@H]2CC[C@H]1C2 103417356 XLQQLOXIZWPXDW-BLFANLJRSA-N 374.470 1.673 30 40 FDEB CCc1nnc(N/N=C/c2ccc(Br)c([N+](=O)[O-])c2)n1N 6489987 WJOUIZLHVLXYER-MKMNVTDBSA-N 354.168 1.671 30 40 FDEB CSc1nc(C2CC2)cc(C(=O)O[C@@H](C)C(=O)N2CCNC2=O)c1C#N 9835637 PEFNWXXQKCQESE-VIFPVBQESA-N 374.422 1.650 30 40 FDEB C#CCOc1cc(F)ccc1NS(=O)(=O)c1ccc2c(c1)C(=O)NCC2 95961243 PRSXIJWCHAWBEI-UHFFFAOYSA-N 374.393 1.924 30 40 FDEB Cc1ccccc1CN1CCCN(C(=O)Cn2cnc(C#N)c2C#N)CC1 126147737 VLMDUYAEHMUHAR-UHFFFAOYSA-N 362.437 1.669 30 40 FDEB N#Cc1nccnc1O[C@H]1CCCN(C(=O)c2ccc3nccnc3c2)C1 225485769 ZCVYVXKSCLAYHM-AWEZNQCLSA-N 360.377 1.975 30 40 FDEB C[C@@H]1CN(c2oc(/C=C3\SC(=S)N(C)C3=O)nc2C#N)C[C@@H](C)O1 5148747 CNRGORLNIYSURE-AWMKKFBYSA-N 364.452 1.991 30 40 FDEB CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2ccc(F)cc2)n1N 21125789 YRBHZYHRSGTUNM-INIZCTEOSA-N 362.434 1.945 30 40 FDEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCO)[C@@H]2c2cccc(O)c2)cc1 102711979 QZDXZUBPXLTWMA-GROYHEBESA-N 369.373 1.815 30 40 FDEB CCOC(=O)N1CCc2c(sc3nc(SCC#N)n(N)c(=O)c23)C1 2181026 UYVBIAAXFCASJZ-UHFFFAOYSA-N 365.440 1.302 30 40 FDEB C[C@](C#N)(NC(=O)CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O)C1CC1 5680163 HQAHHXWJZRJPJD-QZTJIDSGSA-N 372.450 1.640 30 40 FDEB CC[C@H]1CN(S(=O)(=O)c2ccc(F)c(C#N)c2)CCN1C[C@@H](C)O 95433270 TUWACNRVRFQSEM-OCCSQVGLSA-N 355.435 1.163 30 40 FDEB Cc1nc(-c2ccc(CNc3c(C#N)c(=O)n(C)c(=O)n3C)o2)cs1 9949992 DQTAOOMFXBVLDT-UHFFFAOYSA-N 357.395 1.593 30 40 FDEB C[C@H](/N=C(/O)[C@@H]1CCC(=O)N(C)[C@H]1c1cnn(C)c1)C1=CCN(C)CC1 329286180 GUFDLFQXUUJDHF-XCRHUMRWSA-N 359.474 1.937 30 40 FDEB CC1(C)OB([C@@H]2CCN(C(=O)N[C@H]3CCCCNC3=O)C2)OC1(C)C 1776007598 OKGOQRCELQCPBM-OLZOCXBDSA-N 351.256 1.533 30 40 FDEB CC[C@H](C)N([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1 575421956 JSCBLDSFSOVRGQ-JSGCOSHPSA-N 356.469 1.535 30 40 FDEB CO/N=C1/CN(C(=O)OC(C)(C)C)CC12CN(C(=O)C(F)(F)F)C2 953032447 NWZWYKFAGJXWQA-NVMNQCDNSA-N 351.325 1.630 30 40 FDEB COc1cc(/C=N\N=C2/NC(=O)[C@@H](CC(=O)O)S2)cc(OC)c1OC 13547910 GRZBITUAWOJSNW-CRZGJZTJSA-N 367.383 1.109 30 40 FDEB Cc1cnc(N(C)[C@@H]2CCCN(S(=O)(=O)c3ccccc3C#N)C2)nc1 1889201437 RVUZUKISDKBJMP-MRXNPFEDSA-N 371.466 1.946 30 40 FDEB N#Cc1cc2c(nc1N1CCn3c(nnc3C(F)(F)F)C1)CCOC2 2298031347 RCJHDDQFNSCRDP-UHFFFAOYSA-N 350.304 1.656 30 40 FDEB C[n+]1ccc(C(=O)NCCC[N+](C)(C)Cc2ccccc2)cc1/C=N/O 1846393 QAIZYWSAILKJQP-UHFFFAOYSA-P 356.470 1.716 30 40 FDEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@@H]2c1ccc2c(c1)OCO2 4520702 UXEIMEAPZOWINK-YRXQGLPXSA-N 357.362 1.671 30 40 FDEB CC(C)[C@](C)(C#N)NC(=O)CN1C(=O)N[C@@](C)(c2ccccc2F)C1=O 58185244 IVVDOEVTBGNAIO-ROUUACIJSA-N 360.389 1.647 30 40 FDEB COc1cccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCCN2CCOCC2)c1 18086940 OKSAGLYFCHWSTN-GOSISDBHSA-N 374.437 1.702 30 40 FDEB C=C(C)CN(CC)C(=O)CN1C(=O)N[C@](C)(c2ccc(C#N)cc2)C1=O 9954915 PAFUMRYTOQXCPS-LJQANCHMSA-N 354.410 1.750 30 40 FDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1 5267458 MMCNRIZZJMJDFY-FEFBVGIVSA-N 353.469 1.374 30 40 FDEB COC(CNC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@H]3C[C@H]12)OC 4085640 QYBZORASFQWCSU-SQJBMSRPSA-N 353.459 1.722 30 40 FDEB CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(OC)c1 5370238 CMBDGYNIZMELAK-FJOSAAFMSA-N 354.453 1.707 30 40 FDEB N#Cc1cccnc1N1CCN([C@@H]2CCCN(CC(F)(F)F)C2=O)CC1 95430739 VYDNNBUFKJPUFD-CQSZACIVSA-N 367.375 1.629 30 40 FDEB CCCNC(=O)NC(=O)CN1CCCN(Cc2ccc(C#N)cc2)CC1 39935299 CBZYRXUWKWBWIZ-UHFFFAOYSA-N 357.458 1.302 30 40 FDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)[C@@]1(C#N)C(=O)O 218200888 FXRSRHPQFTZITO-NQBHXWOUSA-N 358.213 1.944 30 40 FDEB COc1ccc(S(=O)(=O)NN=C2CN(C(=O)OC(C)(C)C)C2)cc1 2362803718 AWFUARQRLMEGCL-UHFFFAOYSA-N 355.416 1.580 30 40 FDEB Cc1nc2ccccn2c1C(=O)N1CCC[C@H](Oc2nccnc2C#N)C1 225483211 OSHYVDMGQPZXIK-AWEZNQCLSA-N 362.393 1.988 30 40 FDEB COc1cc([C@@H]2C3=C(OCO3)C(=O)[C@@H]3COC(=O)[C@H]32)cc(OC)c1OC 1569983393 MEXPOKORNGUXFW-JIMOISOXSA-N 362.334 1.384 30 40 FDEB N#Cc1nccnc1O[C@@H]1CCCN(C(=O)c2cc3n(n2)CCCO3)C1 225487853 FEAMVJUVUMKSFR-GFCCVEGCSA-N 354.370 1.011 30 40 FDEB Cc1cc(C)n(-c2ccc(N3CCN(c4nccnc4C#N)CC3)nn2)n1 1889143331 HHELGPCRWBHGPY-UHFFFAOYSA-N 361.413 1.267 30 40 FDEB C=CCn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(C)c1=O 4249264 QOROZQCNWRCWHT-UHFFFAOYSA-N 365.437 1.536 30 40 FDEB CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1 101315522 JGKVDASCSFOTKU-QJGXAYKQSA-N 370.471 1.875 30 40 FDEB C=CCNC(=O)CN[C@@H](C)c1ccc(S(=O)(=O)N(CC)CC)cc1 16695800 KJHKUUGUHCWTNX-AWEZNQCLSA-N 353.488 1.670 30 40 FDEB CNS(=O)(=O)c1ccc(/C(O)=N/S(=O)(=O)c2ccc(C)cc2)cc1 84160246 YVSUAOMWNWQXQG-UHFFFAOYSA-N 368.436 1.597 30 40 FDEB C[C@H](Cn1cncn1)NC(=O)N1CCN(c2cccc(F)c2C#N)CC1 299583373 BXDVJBAKGWIBKP-CYBMUJFWSA-N 357.393 1.209 30 40 FDEB COc1cccc2c(C)nc(N=C3NCN(C[C@H]4CCCO4)CN3)nc12 19326394 DVHGTGMKQJICLZ-CYBMUJFWSA-N 356.430 1.523 30 40 FDEB Cc1cc(C)c(/C=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c(C)c1 8616110 AKEUXNONCGCVQW-OCKHKDLRSA-N 354.414 1.342 30 40 FDEB O=C(/C(=N/N=c1\[nH]cnc2ccccc12)c1cccs1)N1CCOCC1 12810391 DURXNGLTUXXASO-LTGZKZEYSA-N 367.434 1.788 30 40 FDEB CN(/N=C/c1ccccc1O)C1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc21 59383456 ZTCXSDJWKYHTPD-CXUHLZMHSA-N 360.351 1.715 30 40 FDEB C=CCN(CC(=O)NCc1ccco1)S(=O)(=O)c1ccccc1F 3454114 YJBZNUHIVVQKGM-UHFFFAOYSA-N 352.387 1.912 30 40 FDEB C=CCN1C(=O)N=C(O)/C(=C2\C[C@@H](c3ccc4c(c3)OCO4)NN2)C1=O 9109571 YKIDQVAQNALUTO-SFEFGNTJSA-N 356.338 1.313 30 40 FDEB COc1ccc(C(=O)C2=C(CC(=O)O)C(=O)N(C)[C@H]2SC)cc1OC 62716224 BKKDUTCSFOSJRL-KRWDZBQOSA-N 365.407 1.819 30 40 FDEB COC(=O)/C(C#N)=N\Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 17146309 CXXCTGUBGXSLBK-JXAWBTAJSA-N 350.400 1.326 30 40 FDEB N#Cc1ccc(N2CCC(C(=O)NCCc3nnc4n3CCC4)CC2)nc1 69529127 PRUXVLKHLUADAL-UHFFFAOYSA-N 365.441 1.066 30 40 FDEB COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)c(OC)c1 18199464 YPFJRSSYGLMXKT-CQSZACIVSA-N 369.377 1.645 30 40 FDEB COc1cccc(CC(=O)N2CCN(c3nnc(C)c(C)c3C#N)CC2)c1 68997742 CODMQSHPNUQZFZ-UHFFFAOYSA-N 365.437 1.865 30 40 FDEB O=C1CS/C(=N\N=C2\NC(=O)[C@@H](CC(=O)c3ccc(F)cc3)S2)N1 12583212 UVRJSFLVZGVBCQ-SNVBAGLBSA-N 366.399 1.120 30 40 FDEB CCOc1cc([C@H]2C(C(C)=O)=C(O)C(=O)N2CC(OC)OC)ccc1O 813467 ZNEPNCUUADDUSO-INIZCTEOSA-N 365.382 1.694 30 40 FDEB O=C(C1=C(O)C(=O)N(CCNCCO)[C@@H]1c1cccnc1)c1ccccc1 19972721 BYPQKOFOSXOGBE-QGZVFWFLSA-N 367.405 1.242 30 40 FDEB Cn1ccnc1CN1CCC[C@@H]1c1cnc(Nc2ccc(C#N)nc2)cn1 585293760 LWCVNBWDTJMJOI-QGZVFWFLSA-N 360.425 2.557 30 40 FDEB C=CCNC(=O)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccco4)n3)CO[C@H]12 8297273 WQRFGJPNDBPHRY-WMHQRMGPSA-N 371.397 1.169 30 40 FDEB biogenic,in-vitro COc1ccc(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)cc1OC 2685023 VEGKTKXBHZPJRU-UHFFFAOYSA-N 363.347 1.620 30 40 FDEB NC(=O)COc1cccc(/C(O)=N/S(=O)(=O)c2ccc3c(c2)CCC3)c1 48613088 KBLILNMAYKBGID-UHFFFAOYSA-N 374.418 1.733 30 40 FDEB COc1cccc2c1C(=O)C1=C(C2=O)c2c(O)cc(CO)cc2[C@H](O)[C@H]1O 1591300 ZJSLMQLVFYXGOW-ICSRJNTNSA-N 368.341 1.134 30 40 FDEB biogenic C#CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)CCC(=O)O)C=C1C 30881478 ZZDADXDZKDFJIJ-ULQDDVLXSA-N 362.470 1.962 30 40 FDEB biogenic,in-vitro CCOC(=O)/C(=N/NC1=C(C)[C@@H](C)[C@@H](c2ccccc2)C1=O)C(=O)C#N 1554503330 DCPCXALIYDRLBM-OJQWEFFDSA-N 353.378 1.864 30 40 FDEB CC(C)[C@]12OC1=C1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@H]1C[C@@H]1O[C@@]13[C@@H]2O 1560410228 RKBTXIABIPJREU-KLPQEXCTSA-N 358.390 1.578 30 40 FDEB N#Cc1cc(S(=O)(=O)NCCCN2CCC(O)CC2)ccc1Cl 159016655 NZGQYUGPMQOPFW-UHFFFAOYSA-N 357.863 1.337 30 40 FDEB C=CCNS(=O)(=O)c1cc(C(=O)OCc2cc(C)on2)ccc1F 31222054 DYIUHRDFWHNILK-UHFFFAOYSA-N 354.359 1.943 30 40 FDEB C=CCNC(=O)CN1CCN(c2ncnc3sc4c(c23)CCC4)CC1 57350595 JCVWOQRBMBTMPC-UHFFFAOYSA-N 357.483 1.604 30 40 FDEB C[C@@H](OC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)Nc1cccc(C#N)c1 10795305 VOOXDBJWUKLYEU-LLVKDONJSA-N 373.390 1.390 30 40 FDEB C=CCSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 6719321 HJDJAOFCESYUGD-NWDGAFQWSA-N 352.437 1.676 30 40 FDEB COc1ccc(/C=N\Nc2cn[nH]c(=O)c2Br)cc1OC 96300397 WXSSYAMZBLJAPN-UUASQNMZSA-N 353.176 1.996 30 40 FDEB Cc1ccc(N2CC[C@@H](c3n[nH]cc3CNC(=O)C#CC(C)C)C2)nn1 1775960147 VCNIAFZWIWCYMJ-OAHLLOKOSA-N 352.442 1.778 30 40 FDEB COc1ccc(OC)c(N2/C(=N\C(C)=O)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 100937111 ZWVWEBUVLASKDE-JQQGEINESA-N 370.452 1.325 30 40 FDEB C[C@H](C(=O)Nc1ccccc1C#N)N1CCN(C(=O)[C@@H]2CCCO2)CC1 40161169 KDMPUOSFLISRRB-PBHICJAKSA-N 356.426 1.208 30 40 FDEB C#CCNC(=O)c1ccc(OC)c(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)c1 26261513 KZDSKVZGHCOUGN-OKILXGFUSA-N 364.467 1.725 30 40 FDEB C=CCNC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1 38740925 NBOHYVQJXSRQHE-MRXNPFEDSA-N 365.499 1.300 30 40 FDEB C=C(C)[C@@H]1N(Cc2ccc3c(c2)OCO3)C(=O)[C@H]2[C@H](C(=O)O)[C@@H]3C=C[C@@]21O3 4044726 LHVKGGUBSWIYNP-CXNWZFPZSA-N 369.373 1.727 30 40 FDEB biogenic C=CCN1CCO[C@@H]2CN(S(=O)(=O)Cc3ccccc3)CC[C@@H]2C1 96249635 VODVCBDYNLNELG-QZTJIDSGSA-N 350.484 1.725 30 40 FDEB O=C(C[C@@H]1S/C(=N/N=C2\CSC(=O)N2)NC1=O)Nc1ccccc1 12378590 FIGOVWQUICFBRE-VIFPVBQESA-N 363.424 1.373 30 40 FDEB N#Cc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@@H]3C2=O)c([N+](=O)[O-])c1 169683826 FZBYXJYYJAGPKD-NJBDKOPYSA-N 350.334 1.998 30 40 FDEB CCOC(=O)[C@@H]1[C@@H](c2ccc(C#N)cc2)NC(=O)N[C@@]1(O)C(F)(F)F 19898623 RBTQSNLOAJYGLB-WDMOLILDSA-N 357.288 1.342 30 40 FDEB N#Cc1ccc(N2CCC(Cn3nc(-n4cccn4)ccc3=O)CC2)nc1 585501586 IORODTFLIGUVFN-UHFFFAOYSA-N 361.409 1.612 30 40 FDEB N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@@H]3C=CCC3)CC2)cc1 10453275 PEZHZBBQUCHNPY-OAHLLOKOSA-N 359.451 1.747 30 40 FDEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCO)[C@@H]2c2cccnc2)cc1 102712492 BXMWVYFHCQREGU-IBOXJLQUSA-N 354.362 1.504 30 40 FDEB C#CCSc1nc2c(c(=O)[nH]1)[C@H](c1cc(OC)ccc1OC)CC(=O)N2 4944332 CYDHTCRGZNIEJE-LBPRGKRZSA-N 371.418 1.987 30 40 FDEB CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2 101309809 UXGPHGGQEIQWBL-JFTBPRHVSA-N 356.513 1.928 30 40 FDEB COc1cccc(C(=O)N2CCN(c3cc(C#N)ccn3)CC2)c1OC 29207772 VVAJIRLXNBVLPD-UHFFFAOYSA-N 352.394 1.933 30 40 FDEB C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCC[C@@H]1C(=O)NCC(F)(F)F 65498198 LAEOXCXBKDAIFC-SMDDNHRTSA-N 369.343 1.995 30 40 FDEB Cc1cc(C(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)c(C)n1C1CC1 7719428 XROVSMWSWVXEMS-UHFFFAOYSA-N 352.394 1.464 30 40 FDEB Cc1nc(CCN(C)C(=O)[C@@H]2CCCN(/C(O)=N/CC(C)C)C2)no1 330691387 QXZGSBLHFVJEQO-CQSZACIVSA-N 351.451 1.661 30 40 FDEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@@H]2c1ccc([N+](=O)[O-])cc1 17073904 LPGCGFMXLPANNV-TURKWSHLSA-N 358.350 1.851 30 40 FDEB CC(=O)N[C@@H](CC(=O)OCC(=O)N[C@](C)(C#N)C(C)C)c1ccccc1 4219937 IAMGUMANKUJKKQ-QFBILLFUSA-N 359.426 1.852 30 40 FDEB N#C[C@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@H]2c1ccc(Br)cc1 100157858 JQMUECXOAWSZJB-FPMFFAJLSA-N 359.183 1.638 30 40 FDEB COc1ccc(CNC(=O)c2cccc(S(=O)(=O)NCCC#N)c2)cc1 12790716 DVUJJFOBNBIPTP-UHFFFAOYSA-N 373.434 1.817 30 40 FDEB C=CCNC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 36385877 NRTRXHXXYRFYCS-CYBMUJFWSA-N 371.890 1.337 30 40 FDEB C=C1C(=O)[C@]23[C@@H](O)[C@@H]1CC[C@H]2[C@@]1(CO)[C@@H](O)CCC(C)(C)[C@H]1C[C@H]3O 257600692 WHSUEVLJUHPROF-XSWNUVSRSA-N 350.455 1.039 30 40 FDEB biogenic,in-vitro CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(F)cc1 870880 NKUVGYNOAWJXTR-KRWDZBQOSA-N 362.401 1.832 30 40 FDEB C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@H](NC(C)C)C2)cc1 58323969 UIPBDXQZHZFNCV-INIZCTEOSA-N 363.483 1.201 30 40 FDEB CC1(C)C(c2cccs2)=[N+]([O-])[C@@]2(CCCC/C2=N\NC(N)=S)N1O 58158077 BOKMSZHXOLNLHS-VUVCFOEZSA-N 367.500 1.990 30 40 FDEB C=CCc1ccc(OCC(=O)N2CCN(c3ncccn3)CC2)c(OC)c1 14230462 RJLIIJKOMORNCV-UHFFFAOYSA-N 368.437 1.941 30 40 FDEB COC(=O)c1cc(OC)c(OC)cc1NCC(=O)N[C@](C)(C#N)C(C)C 15321587 YLODNFCJGINYEE-GOSISDBHSA-N 363.414 1.957 30 40 FDEB N#C[C@H](C(=O)Nc1ncc(-c2ccccc2)s1)c1nc(N)nc(N)n1 89851256 KWSDPIGAUBAJNY-VIFPVBQESA-N 352.383 1.405 30 40 FDEB Cc1nsc(NC(=O)N[C@@H]2CCC(=O)N(C)[C@H]2c2ccnn2C)c1C#N 568381809 BKLXUAAKHBPVMY-BXUZGUMPSA-N 373.442 1.540 30 40 FDEB Cc1nc([C@@H]2CN(/C(O)=N/CCc3nn(C)c4ccccc34)CCO2)no1 330097719 YPVONPGWYBBRNP-INIZCTEOSA-N 370.413 1.795 30 40 FDEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 101301103 GFNBEBOPNBBWHI-UWLOGMJLSA-N 374.871 1.588 30 40 FDEB COc1ccc(CCn2c(N)c(C#N)c3nc(C#N)c(C#N)nc32)cc1OC 943947 AVSPKBKESMHSNJ-UHFFFAOYSA-N 373.376 1.888 30 40 FDEB C#CCNS(=O)(=O)c1cccc(C(=O)OCc2cn3ccccc3n2)c1 57716282 HYABPOQVPCWIGE-UHFFFAOYSA-N 369.402 1.603 30 40 FDEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C)ccc1C 101313015 SZMCGZJBTBXJJA-FZJVYVCZSA-N 368.480 1.551 30 40 FDEB C[C@]1(c2ccccc2)NC(=O)N(CC(=O)NC2(C#N)CCCCC2)C1=O 7019226 JMMAXHYWJBJWCG-GOSISDBHSA-N 354.410 1.796 30 40 FDEB N#Cc1cccnc1N1C[C@@H]2COCC[C@@]2(C(=O)N2CCC=C(F)C2)C1 685940426 KZZIVYGOOCGAGG-DNVCBOLYSA-N 356.401 1.882 30 40 FDEB Cc1cc(N2CCN(c3nc4sccn4c3C#N)CC2)nc(N(C)C)n1 2086886913 CFDDFVGQMTVQAT-UHFFFAOYSA-N 368.470 1.759 30 40 FDEB N#Cc1ccc(S(=O)(=O)/N=C(\O)[C@H]2COCCO2)cc1C(F)(F)F 48514317 RKBDRNWDKLOPFF-LLVKDONJSA-N 364.301 1.638 30 40 FDEB CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1OC 9186991 MRLWITQHEXYMMS-FONDOFKWSA-N 368.480 1.702 30 40 FDEB COCCCn1c(SCC(=O)Nc2sccc2C#N)n[nH]c1=O 7347914 CFFRKBAMSWLDEX-UHFFFAOYSA-N 353.429 1.272 30 40 FDEB N#Cc1ccc(NC(=O)CN2CCS(=O)(=O)C[C@@H]2C2CC2)cc1Cl 556296066 MERZCKUEXLGJJN-OAHLLOKOSA-N 367.858 1.659 30 40 FDEB Cc1ccc2nc(CN3CCN(c4cnccc4C#N)CC3)cc(=O)n2c1 559259620 QTVZOCOTDXAEPM-UHFFFAOYSA-N 360.421 1.592 30 40 FDEB COCCNC(=O)CSc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[nH]1 32882976 JSOOMNZOIZNBGV-UHFFFAOYSA-N 374.422 1.172 30 40 FDEB Cc1nn(C)cc1C(=O)N1CC[C@@]2(CC(=O)N(c3ccc(C#N)cc3)C2)C1 585101608 NKXBYVAELHWNMQ-HXUWFJFHSA-N 363.421 1.869 30 40 FDEB CS(=O)(=O)N1C[C@@H]2C[C@H](C1)c1c(-c3cccc(C#N)c3)ccc(=O)n1C2 5397141 ZECCPCLOVZTKGU-GOEBONIOSA-N 369.446 1.766 30 40 FDEB biogenic,in-vitro N#Cc1ccccc1NC(=O)CCN1C(=O)c2ccccc2S1(=O)=O 4940643 PBKFLCMGRLEKHI-UHFFFAOYSA-N 355.375 1.732 30 40 FDEB N#Cc1nccnc1O[C@@H]1CCCN(C(=O)[C@@H]2COc3ccccc3O2)C1 225482505 TXDHDQVGSAVJIU-DYVFJYSZSA-N 366.377 1.558 30 40 FDEB O=[N+]([O-])c1ccc([C@@H](O)[C@H](CO)/N=C/c2cc([N+](=O)[O-])ccc2O)cc1 20790088 JRIWDBPNCCULFC-WZNMUWDYSA-N 361.310 1.722 30 40 FDEB N#CC1(C#N)OC(C#N)(C#N)[C@@H]2C(I)=CS[C@@H]21 984416 GMMABAYTETYHTR-SFYZADRCSA-N 354.132 1.597 30 40 FDEB COc1cc(C#N)ccc1OCC(=O)Nc1ccc(S(N)(=O)=O)cc1 6085490 UMAFABYGOZOSOR-UHFFFAOYSA-N 361.379 1.232 30 40 FDEB CCCS(=O)(=O)N1CC[C@]2(C[C@@H](Nc3cccc(C#N)n3)CO2)C1 107226309 DUIFZDBFSLEKEX-ZBFHGGJFSA-N 350.444 1.338 30 40 FDEB Cc1csc(NC(=O)c2cccc(S(=O)(=O)NCCC#N)c2)n1 24923631 QUJDXCICDVRRQW-UHFFFAOYSA-N 350.425 1.896 30 40 FDEB CC(C)n1c(N/N=C/c2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C 9009170 FKIXQOSKMQMKIP-CAOOACKPSA-N 371.357 1.358 30 40 FDEB CCn1c(SCC(=O)Nc2cccc(C#N)c2)nnc1N1CCOCC1 14109740 BJGMBOXOZYSXOT-UHFFFAOYSA-N 372.454 1.737 30 40 FDEB COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@@H]1c1ccc(C)cc1 9304412 VUUQHZRGSFEDJD-INIZCTEOSA-N 366.417 1.958 30 40 FDEB C[C@@H]1C[N+]2(CNC(=O)c3ccccc3O)C[C@@H](C)O[B-]2(c2ccccc2)O1 195792738 BILRZUUAUCZCLQ-FLHGXAHASA-N 368.242 1.580 30 40 FDEB CC(C)C[C@@H]1C[C@H](N/C(O)=N/C[C@H]2CCN(S(C)(=O)=O)C2)CCO1 329493395 UHDBJEPMBHHTAQ-RBSFLKMASA-N 361.508 1.365 30 40 FDEB CC(C)=NN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)cc1 575423447 FFEISYZKHFPVFQ-LBPRGKRZSA-N 364.876 1.914 30 40 FDEB COc1ccc(S(=O)(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1 1581984 DFOYMPGCMOGNON-OQLLNIDSSA-N 351.340 1.621 30 40 FDEB NC(=O)c1ccccc1OCC#CCNC(=O)Cc1noc2ccccc12 90743698 ZGXALDJETTVBEQ-UHFFFAOYSA-N 363.373 1.668 30 40 FDEB COc1ccc(NC(=O)CSc2nc(=O)[nH]c(C)c2C#N)cc1OC 32776366 OBTDHIGRISIZHX-UHFFFAOYSA-N 360.395 1.698 30 40 FDEB Cc1c(C#N)c(NC(=O)CCN2CCNC(=O)C2)n(Cc2ccco2)c1C 57383427 UALLJTWKNNFOCS-UHFFFAOYSA-N 369.425 1.378 30 40 FDEB N#Cc1ccc(CN2CCCN(CC(=O)NC(=O)NC3CC3)CC2)cc1 39935224 XBMYGINWKLMIEJ-UHFFFAOYSA-N 355.442 1.054 30 40 FDEB O=C1CCCC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)c1c([nH]c(=O)[nH]c1=O)N2 18199380 IQDICNMLJNSKHL-GFCCVEGCSA-N 354.322 1.536 30 40 FDEB C=CCn1c(=S)n(CN2CCN(S(C)(=O)=O)CC2)c2ccccc21 26553750 WEPGDQAAGSNPDU-UHFFFAOYSA-N 366.512 1.893 30 40 FDEB CN1CCN(CC#CCOC2CCN(c3cc(C4CC4)ncn3)CC2)CC1 1888909454 OPUAJJDSODZOCK-UHFFFAOYSA-N 369.513 1.590 30 40 FDEB COc1ccc(/C=N/NC(=S)N/N=C2/C(=O)Nc3ccccc32)cc1 59371128 GFQLFRJYTZZOGO-VCHYOVAHSA-N 353.407 1.850 30 40 FDEB CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1 101300178 NRAQPVLRBZSCKI-QLXQBBHQSA-N 367.496 1.764 30 40 FDEB C=CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Cl)c1 4116028 YZUGJWQVHQDPBP-UHFFFAOYSA-N 360.801 1.700 30 40 FDEB biogenic COc1ccc(C(=O)/C=c2/[nH]c(=O)/c(=C/c3ccc(C#N)cc3)s2)cc1 105630349 HOGSVRKIOQNGEM-BJPQZVBLSA-N 362.410 1.809 30 40 FDEB CCOC(=O)N1CCN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)CC1 14137978 DKSNJLWYUKSXJK-UHFFFAOYSA-N 371.441 1.470 30 40 FDEB Cc1nnc(Sc2c(C#N)c(=O)n(C)c(=O)n2C)n1Cc1ccccc1 14142201 KFVXGKOMBJSFLQ-UHFFFAOYSA-N 368.422 1.055 30 40 FDEB C=C(C)CN(CC)C(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O 8848744 CJKGMQWXXCORCH-IBGZPJMESA-N 357.410 1.641 30 40 FDEB O=C(CNC(=O)c1ccccc1)NCC#CCN1CCc2ccccc2C1 75164968 BAASVCBJXMHPBL-UHFFFAOYSA-N 361.445 1.594 30 40 FDEB CCN(C(=O)CSCc1ccc(C#N)cc1)[C@H]1CCS(=O)(=O)C1 57680037 FBOCMXJLSMXARJ-HNNXBMFYSA-N 352.481 1.827 30 40 FDEB COc1cc(/C=N/O)cc(I)c1OCC(=O)O 13747699 AWXKUQHHBFUWIU-UUILKARUSA-N 351.096 1.571 30 40 FDEB CCN=c1cc(C)nc(N2CCN(c3nc4c(cc3C#N)CCC4)CC2)[nH]1 1889122743 XCHIKNNHXSPPNU-UHFFFAOYSA-N 363.469 1.721 30 40 FDEB CN(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1 24354781 SXQHPPBBFOEZDH-UHFFFAOYSA-N 357.435 1.837 30 40 FDEB Cc1cc(NC(=O)Cn2nc(-c3ccccc3)ccc2=O)n(CCC#N)n1 58247604 SYUAZFBTLKFOSP-UHFFFAOYSA-N 362.393 1.968 30 40 FDEB COc1ccc(-c2nc(C#N)c(N3CCC(C(N)=O)CC3)o2)cc1OC 2428963 ZKCHZVWMIYOBRE-UHFFFAOYSA-N 356.382 1.932 30 40 FDEB CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)N(C)Cc1nc2ccccc2c(=O)[nH]1 37189579 MYXOWKHSYYKVDQ-ORAYPTAESA-N 355.442 1.798 30 40 FDEB O=C(C[C@H]1NC(N/N=C/c2ccccc2O)=NC1=O)Nc1ccccc1F 71281419 RXXHRICWDHNFLH-DGURAOSJSA-N 369.356 1.338 30 40 FDEB COc1ccc(N=C[C@@H]2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)nn1 408536863 SVKDYADLMQLHLH-GFCCVEGCSA-N 353.338 1.395 30 40 FDEB Cn1ncc2c(=O)n(CC(=O)Nc3ccccc3SCCC#N)cnc21 95953571 CPJPKVRAEVWATN-UHFFFAOYSA-N 368.422 1.774 30 40 FDEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1N=Cc1cc([N+](=O)[O-])c(O)cc1O 408917865 CDGIVGZHGVETBU-DWERLKKQSA-N 369.333 1.393 30 40 FDEB COCCNC(=O)c1cn2c(n1)[C@H](C)N(C(=O)c1cccc(C#N)c1)CC2 585096571 UBEXDXSPGKANSW-ZDUSSCGKSA-N 367.409 1.348 30 40 FDEB C=CCN(CC=C)C(=O)CN1C(=O)N[C@@](C)(c2cccc(C#N)c2)C1=O 58181670 QEPAAUQYARSKHC-IBGZPJMESA-N 352.394 1.526 30 40 FDEB CC1(C)OB(C2CCN(C(=O)N3CCOC[C@@H](O)C3)CC2)OC1(C)C 1776007749 VVRSRWMFOQDNID-AWEZNQCLSA-N 354.256 1.358 30 40 FDEB CCOc1ccc([C@H]2[C@@]3(C#N)C(N)=NC4(OCCO4)[C@]23C#N)cc1OC 100218121 YMUZGCMAYSHVAT-BHYGNILZSA-N 354.366 1.282 30 40 FDEB COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1 5307171 DFPOSWLDOXAGON-LQTLPLJTSA-N 358.416 1.074 30 40 FDEB N#Cc1ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1 102396643 RIVKMJUPKBXAFA-HUUCEWRRSA-N 369.377 1.215 30 40 FDEB C=CCN1CC2=C(C1=O)[C@@H](c1cc(OC)c(OC)c(OC)c1)NC(=O)N2 4854788 RWZFHGRZPBBQJJ-OAHLLOKOSA-N 359.382 1.349 30 40 FDEB N#Cc1cccc(CN2CCOC[C@]3(CC[C@@H](Cn4cncn4)O3)C2)c1 306139090 SPCPKSIGXARGOY-OALUTQOASA-N 353.426 1.600 30 40 FDEB CNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NC 97941893 MGXSKBMITBJJSC-UHFFFAOYSA-N 366.155 1.655 30 40 FDEB C[C@H]1CN(S(=O)(=O)CCNc2ccc([N+](=O)[O-])cc2C#N)C[C@@H](C)O1 40091243 SFFJAERJFXVOHL-TXEJJXNPSA-N 368.415 1.317 30 40 FDEB N#CC1(C#N)OC(C#N)(C#N)[C@H]2C=C(I)S[C@@H]21 984422 PTYRJSQNSZTBCW-XPUUQOCRSA-N 354.132 1.597 30 40 FDEB Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H]3CO[C@@H](O3)[C@H]3OC(C)(C)O[C@@H]32)cc1 4353264 MAXRUCKEFQFGBA-QRTUWBSPSA-N 356.396 1.344 30 40 FDEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 101301108 GFNBEBOPNBBWHI-DDGKQPTKSA-N 374.871 1.588 30 40 FDEB CCOC(=O)N1CCC2(CC1)OS(=O)(=O)C(c1ccccc1)=C2N 2127221 SNJSTRDEAVGGCQ-UHFFFAOYSA-N 352.412 1.665 30 40 FDEB COc1ccc(N2/C(=N/C(C)=O)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1 5375452 WTTWSNJTLGTVOM-NEXNNHMCSA-N 370.452 1.325 30 40 FDEB CC(C)c1noc([C@H](C)O/N=C(/N)C2=C(N)C3(CCCC3)N(C)C2=O)n1 72920027 FNXZVLZLHLLULK-JTQLQIEISA-N 362.434 1.540 30 40 FDEB COCc1cc(C)n(CC(=O)Nc2ccc3nc(O)[nH]c3c2)c(=O)c1C#N 409412527 SPLDIIWYIIYRST-UHFFFAOYSA-N 367.365 1.395 30 40 FDEB Cc1ccc(C#N)c(N2CC[C@H](N3CCN(C)CC3)[C@H](CCCO)C2)n1 92045719 OZYFXNBSILVWPU-MOPGFXCFSA-N 357.502 1.477 30 40 FDEB CCOCCC(=O)N1CCOC2(CCN(c3ccc(C#N)cn3)CC2)C1 1775992946 VMWSUVGVHBRSFK-UHFFFAOYSA-N 358.442 1.578 30 40 FDEB N#Cc1cccc(C(=O)N2Cc3cncn3[C@@H](C(=O)N3CCCCO3)C2)c1 585095942 FNXVUJJZEBALFJ-QGZVFWFLSA-N 365.393 1.506 30 40 FDEB CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2 101309806 UXGPHGGQEIQWBL-AXYFJBAVSA-N 356.513 1.928 30 40 FDEB CCCCn1c(N/N=C/c2cccc(O)c2)nc2c1c(=O)[nH]c(=O)n2C 5156576 RNXVNDUBYULGMO-VCHYOVAHSA-N 356.386 1.375 30 40 FDEB CCc1nnc(N/N=C/c2cccc(I)c2)n1N 408974008 ULKLUYVPDZJGHH-VGOFMYFVSA-N 356.171 1.605 30 40 FDEB Cn1ccnc1CN1CCC[C@@]2(COCCN(c3cccc(C#N)n3)C2)C1 96229096 BIJZVUIRTZTTNC-HXUWFJFHSA-N 366.469 1.806 30 40 FDEB CCCS(=O)(=O)N1CCN(c2cc(-c3ccc(C#N)cc3)[nH]n2)CC1 594848005 ZJPYPIMAVJGROY-UHFFFAOYSA-N 359.455 1.810 30 40 FDEB CCc1nnc2ccc(N3C[C@H]4CN(c5ccc(C#N)nc5)C[C@@H]4C3)nn12 1888900977 RQBUSVVNUAIDKF-ZIAGYGMSSA-N 360.425 1.526 30 40 FDEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 101314295 CZDQARVTKZZWIP-LTUGMUNRSA-N 372.443 1.069 30 40 FDEB CN(C)CCNC(=O)c1ccc(NC(=O)COc2ccccc2C#N)cc1 32470559 FBMUZSHPNQWXGJ-UHFFFAOYSA-N 366.421 1.867 30 40 FDEB N#Cc1ncn(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)n1 21915040 SGLOAAHIJRRMJZ-UHFFFAOYSA-N 364.331 1.517 30 40 FDEB CCc1ccc(/C(O)=N/S(=O)(=O)c2cccc(S(C)(=O)=O)c2)o1 54488028 AIINLMVSUVDIPM-UHFFFAOYSA-N 357.409 1.939 30 40 FDEB N#Cc1c(CCCCCNc2ccc(C(N)=O)cc2[N+](=O)[O-])n[nH]c1N 12601447 GEJXAJSNWACKBY-UHFFFAOYSA-N 357.374 1.696 30 40 FDEB C/C(=C\C(=O)c1c(O)c2ccccc2n(C)c1=O)N[C@](C)(CO)CCO 101153890 WLSXLPWQIHDWEH-RDELFYGPSA-N 360.410 1.054 30 40 FDEB N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F 6659771 ATEOVWAMRRYFRX-ZHCQSXIZSA-N 371.390 1.480 30 40 FDEB CC(=O)Nc1ccc([C@@H]2[C@]3(C#N)C(N)=N[C@@]4(OC[C@H](C)O4)[C@]23C#N)cc1 19933453 BSINTIDTJRIJIO-YCIWZXPNSA-N 351.366 1.222 30 40 FDEB Cc1nnc(N2CCN(c3cccc(F)c3C#N)CC2)c(C(N)=O)c1C 78512583 WRIQBQXMQQWARL-UHFFFAOYSA-N 354.389 1.530 30 40 FDEB COCCCn1c(SCC(=O)Nc2ccc(CC#N)cc2)n[nH]c1=O 12599018 IROOMLHWQCHJDI-UHFFFAOYSA-N 361.427 1.405 30 40 FDEB CCOC(=O)c1cnc(SCC(=O)N[C@@](C)(C#N)C(C)C)nc1N 5969350 ZBSKCFCOTRIUEV-HNNXBMFYSA-N 351.432 1.382 30 40 FDEB CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F 32634798 AGGOKAOSZMRITQ-DRYFDLRVSA-N 360.407 1.976 30 40 FDEB CSc1ncc(C#N)c(N2CCC(NS(=O)(=O)C3CC3)CC2)n1 1889111439 MTWODQASRWOCNA-UHFFFAOYSA-N 353.473 1.121 30 40 FDEB C=CCN1C(=O)/C(=C/NN2CCCC[C@@H]2c2cccnc2)C(=O)NC1=S 5186756 UBBRIYUBOAVNPJ-OKFGHLOFSA-N 371.466 1.426 30 40 FDEB COc1cccc(N2/C(=N/C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 100937993 LWDVYBFAQXLSQR-QPRSIOOTSA-N 368.480 1.953 30 40 FDEB COc1ccccc1NC(=O)C[C@@H]1N=C(N/N=C/c2ccccc2)NC1=O 103243942 AJAGAMNXBCYXOM-SLDJAQPHSA-N 365.393 1.502 30 40 FDEB COc1cc(/C=N/OCC(=O)NC[C@H]2CCCO2)ccc1OC(F)F 3320106 PJFYLNPEFWJKOO-RVQTXVGNSA-N 358.341 1.942 30 40 FDEB COc1cc(C(=O)OCCOc2ccc(C#N)cc2)ccc1OCC(N)=O 10903018 DRSCQIBCVKFCME-UHFFFAOYSA-N 370.361 1.667 30 40 FDEB N#C[C@H](C(=O)NCCCOCc1ccco1)c1nnc2n1CCCCC2 95455103 BEJZQTDCHAJTOD-HNNXBMFYSA-N 357.414 1.928 30 40 FDEB Cn1ncc(C(=O)O)c1C(=O)Nc1c(C#N)cnn1-c1ccccc1F 36615527 PXUMXEPUSCXNJF-UHFFFAOYSA-N 354.301 1.567 30 40 FDEB O=C1C[C@@H](/C(O)=N/c2nc(C(F)(F)F)n[nH]2)CN1Cc1ccccn1 42363174 XQNBKKVWYFVALG-MRVPVSSYSA-N 354.292 1.855 30 40 FDEB CC1CCC2(CC1)NC(N1CCN(c3ccccn3)CC1)=NC(=O)[C@H]2C#N 10385556 GRMWZLKLGPGWRL-LFDOHDQPSA-N 366.469 1.778 30 40 FDEB Cc1nc(-c2cccnc2)[nH]c(=O)c1CC(=O)NCC#Cc1ccccc1 58213493 BUTQKWUNVYRRHN-UHFFFAOYSA-N 358.401 1.851 30 40 FDEB Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccco1 13691907 LQFNDMKCNNSUNX-OAHLLOKOSA-N 358.398 1.759 30 40 FDEB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)N[C@@](C)(C#N)C3CC3)C2=O)cc1 4476963 RKEDYPUYNSSNHM-OALUTQOASA-N 354.410 1.571 30 40 FDEB COc1cc(OC)c(OC)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409405987 JDLUWUFGBDRSRF-NXKWAJLKSA-N 356.378 1.853 30 40 FDEB CS[C@@H]1C(C(=O)C(F)(F)F)=C(CC(=O)O)C(=O)N1C[C@H]1CCCO1 62716405 VIMZLNMUGPOZJN-FUXBKTLASA-N 367.345 1.599 30 40 FDEB CCOC(=O)/C(CCCCC(=O)O)=N\Nc1n[nH]c(C(F)(F)F)n1 584906189 IXFQVCGEUYOKBA-IDUWFGFVSA-N 351.285 1.800 30 40 FDEB COc1cccc(N2Cc3nn(Cc4ccc(C#N)cc4)c(=O)n3C2=O)c1 1547200890 AGXBQUINALVSRK-UHFFFAOYSA-N 361.361 1.962 30 40 FDEB O=C(N[C@H]1CS(=O)(=O)C[C@H]1/N=C/c1ccoc1)C(Cl)(Cl)Cl 5906471 WZEBFUVXSLZWBF-ZZQAECKPSA-N 373.645 1.351 30 40 FDEB COC(=O)C1=C(C(=O)c2ccco2)[C@H](c2ccc(F)cc2)n2nnnc2N1 10232469 MYQFVVHHEQSDAB-AWEZNQCLSA-N 369.312 1.730 30 40 FDEB C#CCNC(=O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2 21903560 YUNHYPIGEXUIHE-UHFFFAOYSA-N 366.439 1.046 30 40 FDEB COc1ccc([C@]2(C)NC(=O)N(CC(=O)N[C@](C)(C#N)C(C)C)C2=O)cc1 8942885 ORGISRNHCYBBIE-MOPGFXCFSA-N 372.425 1.517 30 40 FDEB C=CCNC(=O)CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1 3536781 KFVBNCIVNUBNDR-ZDUSSCGKSA-N 359.451 1.970 30 40 FDEB CNC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1C#N 12774988 BRXOMGAOEIUEPX-INIZCTEOSA-N 355.419 1.420 30 40 FDEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C 101312117 PBSABUCYRCLYLU-QVDVFPETSA-N 354.453 1.243 30 40 FDEB C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1cccc(C)c1 4192770 HMPITCHMBWRKKH-AWEZNQCLSA-N 353.378 1.932 30 40 FDEB Cc1nn(CC(=O)Nc2ccc3c(c2)OCCCO3)c(=O)c(C#N)c1C 7780477 DXQMOKIECQDSLQ-UHFFFAOYSA-N 354.366 1.532 30 40 FDEB C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C/C)[C@@]1(C)C(=O)C=C[C@@H]1[C@@H](C)[C@H]2O 13339164 UQFKZAAOUCMTRM-OAHNMYRTSA-N 360.406 1.734 30 40 FDEB O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C\c2ccccc2[N+](=O)[O-])cc1 17146124 WXFHZVPXVCAKMD-ZROIWOOFSA-N 350.312 1.815 30 40 FDEB CN1CCN(c2ccc([N+](=O)[O-])c(N/N=C3/CN4CCC3CC4)c2)CC1 4575579 ASEUFCBJOVYHRS-JZJYNLBNSA-N 358.446 1.840 30 40 FDEB N#CCCn1cc(/C=C/C(=O)N[C@@H]2CCS(=O)(=O)C2)c2ccccc21 31612400 QEDMOCJWWBTXPV-LQYUOIDQSA-N 357.435 1.871 30 40 FDEB NC(=S)N/N=C/c1ccc(OC(=O)COc2ccc(Cl)cc2)cn1 6512582 MMDRMMMYUBKHFV-FBCYGCLPSA-N 364.814 1.887 30 40 FDEB COCCCn1c(S[C@@H](C)C(=O)Nc2ccc(C#N)cc2)n[nH]c1=O 12599013 AMNVVXJBUMJIEA-NSHDSACASA-N 361.427 1.599 30 40 FDEB COc1ccc(N2/C(=N\C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 101318747 RWXCQBJCPMJCAN-BKJYESAMSA-N 366.464 1.707 30 40 FDEB C[C@@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccccc1Br 8746192 MQKCFQNZGJGBJR-SECBINFHSA-N 363.215 1.891 30 40 FDEB C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)[C@@H](O)CO 6067487 XBIDABJJGYNJTK-VDUMFTQRSA-N 362.466 1.782 30 40 FDEB biogenic C#CCOC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2OC)C1 73635760 YIFBMHRRVXVGKF-SNVBAGLBSA-N 352.184 1.987 30 40 FDEB Cc1noc(C)c1CC(=O)N1C[C@@H]2CN(c3ccc(C#N)cn3)C[C@@H]2C1 1888863924 FSWLOGNSDDSAAB-IYBDPMFKSA-N 351.410 1.695 30 40 FDEB N#Cc1ccc(N2C[C@@H]3CN(C(=O)Cn4cnc5ccccc54)C[C@H]3C2)nc1 1888913634 HHJLIRNDAJDHJI-IAGOWNOFSA-N 372.432 1.898 30 40 FDEB N#Cc1c[nH]c(=Nc2cc(C[C@@H]3COCCN(CCO)C3)ccn2)s1 2037849816 OKPMIQJTLKNKJT-AWEZNQCLSA-N 359.455 1.058 30 40 FDEB CCN1C[C@]2([N+](=O)[O-])C=CC(=O)[C@@]([N+](=O)[O-])(C1)[C@@H]2CC(=O)c1ccccc1 100120959 QEYYRLFQAWSBIA-KBAYOESNSA-N 373.365 1.381 30 40 FDEB Cn1c(=O)c2c(nc(N/N=C/c3cccc4ccccc34)n2C)n(C)c1=O 8615135 RRNATOQRVYUMHD-RGVLZGJSSA-N 362.393 1.570 30 40 FDEB CCCCCCN1C(=O)C(=O)C2=C(C)O[C@]3(O)c4ccccc4C(O)(O)[C@@]213 3624856 VTOYAIQYASLLEE-UYAOXDASSA-N 373.405 1.017 30 40 FDEB N#Cc1ccccc1S(=O)(=O)N1CC(N2CCc3ccccc3C2)C1 575610970 QOBVNQCGIHLIKV-UHFFFAOYSA-N 353.447 1.989 30 40 FDEB C=CCN1/C(=N/C(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21 5307087 QVDPCKSXASPOSA-BCHHYXHLSA-N 368.455 1.651 30 40 FDEB N#Cc1c(F)cccc1N1CCN(S(=O)(=O)N2CCCCCC2)CC1 22094917 RTTCDKNUZLYEKE-UHFFFAOYSA-N 366.462 1.940 30 40 FDEB N#C[C-](C#N)[C@@H](c1cccnc1)[C@H](C(N)=O)[n+]1ccc(-c2ccncc2)cc1 100670527 MKMNQDXWOMZZES-WOJBJXKFSA-N 368.400 1.863 30 40 FDEB C[C@H](Sc1ncc(C#N)c(N)n1)C(=O)Nc1ccc([N+](=O)[O-])cc1C#N 9221074 KFLLIMOWQZDIEJ-QMMMGPOBSA-N 369.366 1.830 30 40 FDEB C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)CO 9302209 XOFYZVNMUHMLCC-YMLCXZJMSA-N 358.434 1.766 30 40 FDEB biogenic CC[C@H](C)N(C(=O)COc1ccccc1C#N)[C@H]1CCS(=O)(=O)C1 4959159 GCBAKUCJDRSGBX-ZFWWWQNUSA-N 350.440 1.751 30 40 FDEB C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1C 9576821 OWNBADKNKPICHS-VEEXRKEGSA-N 354.453 1.181 30 40 FDEB C=CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](C(=O)O)c2ccccc2)cc1 95349124 WNWHNJNHBDRAGB-MRXNPFEDSA-N 374.418 1.707 30 40 FDEB C[C@H](NC(=O)c1cccs1)C(=O)NS(=O)(=O)c1ccc(C#N)cc1 42303683 NHBSMBFCLMAQFG-JTQLQIEISA-N 363.420 1.243 30 40 FDEB CCOc1cc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCC#N 6355024 ZIDFBXKHRBMRCM-HWKANZROSA-N 358.310 1.443 30 40 FDEB CC(C)[C@H]1CC[C@@H](C)[C@@H](OC(=O)C[n+]2cccc(C(=O)NCCO)c2)C1 4065076 HBWIASDDPUEFOV-RYRKJORJSA-O 363.478 1.700 30 40 FDEB N=C(N)NS(=O)(=O)c1ccc(N/C=C\C(=O)c2cccs2)cc1 100562516 HAAFTOGAGIKAOF-FPLPWBNLSA-N 350.425 1.728 30 40 FDEB CN1CCN(c2ncccc2CNS(=O)(=O)c2ccc(C#N)cc2)CC1 58186322 SAQFGWTWGPSDTG-UHFFFAOYSA-N 371.466 1.184 30 40 FDEB C[C@H](CNc1ccc([N+](=O)[O-])cc1Cl)N/C(=N/O)c1nonc1N 59381680 HKDNREBZAWAJMY-ZCFIWIBFSA-N 355.742 1.439 30 40 FDEB C=CCN1C(=O)N/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)C1=O 409133260 PPEPWTUAFATSBW-KAMYIIQDSA-N 358.354 1.510 30 40 FDEB C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCC[C@H]1C(=O)NCC(F)(F)F 65498207 LAEOXCXBKDAIFC-FZMZJTMJSA-N 369.343 1.995 30 40 FDEB COc1ccc(N=C[C@@H]2C(=O)NC(=O)N(c3ccccc3OC)C2=O)nn1 408533777 KSHTZQJTKRZVDX-SNVBAGLBSA-N 369.337 1.095 30 40 FDEB CCOC(=O)/C(=C\NCCO)C(=O)c1cc(F)c(C)c([N+](=O)[O-])c1Cl 255190722 YZQDCEDMZGAHTH-YFHOEESVSA-N 374.752 1.907 30 40 FDEB Cc1nc(Nc2ncc(C#N)s2)ccc1C[C@H]1COCCN(CCO)C1 257277337 NXORZBUEPAQXEP-CQSZACIVSA-N 373.482 1.945 30 40 FDEB CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC1(C#N)CCOCC1 597291574 JSWJXHYUOVTUOP-KRWDZBQOSA-N 368.437 1.652 30 40 FDEB C[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](O)[C@@H]2O[C@@H]21 5759319 PBZFVPBMUOWYTN-MWEFJKQRSA-N 367.365 1.124 30 40 FDEB C#CCNC(=O)CNC(=O)c1nc(-c2ccccc2)n2c1CCCCC2 50665498 DPSYZLMVKJKKGF-UHFFFAOYSA-N 350.422 1.756 30 40 FDEB C=C(C)COc1cccc(NC(=O)N(C)C[C@@H](O)CN2CCOCC2)c1 75107754 JYWNSEWOKIPLSH-QGZVFWFLSA-N 363.458 1.798 30 40 FDEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCO)[C@H]2c2cccnc2)cc1 102712489 BXMWVYFHCQREGU-UYTDBDHRSA-N 354.362 1.504 30 40 FDEB C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(C)=O)N1c3ccc(OC)cc3C=C[C@H]21 101232385 VBKZIUNJDQWOPM-TVFCKZIOSA-N 352.390 1.655 30 40 FDEB C#CCNS(=O)(=O)c1cccc(C(=O)NCc2ccc3c(c2)OCO3)c1 14138340 YSMCRURDRGQSBQ-UHFFFAOYSA-N 372.402 1.257 30 40 FDEB Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(C)o1 7813992 HAGCZQIMDSJGTB-UHFFFAOYSA-N 373.434 1.915 30 40 FDEB N#Cc1ccc(CC(=O)N2CCC(CNC(=O)c3ccccn3)CC2)cn1 528865811 JMSDZZOTZSAGSO-UHFFFAOYSA-N 363.421 1.559 30 40 FDEB CC[C@@H](C)N([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1 575421957 JSCBLDSFSOVRGQ-OCCSQVGLSA-N 356.469 1.535 30 40 FDEB COc1ccc(C(=O)CN(N=C(C)C)[C@H]2CCS(=O)(=O)C2)cc1OC 575424516 TVDKAABIVCCKEB-AWEZNQCLSA-N 368.455 1.771 30 40 FDEB COc1cccc2c1[C@H](O)[C@]1(O)C=CC3=C(C(=O)C[C@](C)(O)C3)[C@@H]1[C@@H]2O 253397055 FIAHDCXBPGRVEK-OBKDMQGPSA-N 358.390 1.103 30 40 FDEB biogenic,in-vitro COc1ccc(CNC(=O)CO/N=C(/N)c2ccccc2C)cc1OC 6401612 MFSDIYVEPWOFII-UHFFFAOYSA-N 357.410 1.966 30 40 FDEB N#Cc1ccnc(N2C[C@@H]3CN(S(=O)(=O)Cc4ccccc4)C[C@H]3C2)c1 1888869611 PUALTEUVAGVSOQ-QZTJIDSGSA-N 368.462 1.851 30 40 FDEB C=CCNC(=O)C(=O)NC[C@H](c1ccco1)N1CCc2ccccc2C1 22907286 ZJPSBRGTGSYENS-QGZVFWFLSA-N 353.422 1.797 30 40 FDEB CN1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101318985 ZLMCYZYMFFLCNR-NZQCTYEBSA-N 374.871 1.446 30 40 FDEB C=CCNC(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12 3268916 MECGSCHDRJKBQK-UHFFFAOYSA-N 363.373 1.845 30 40 FDEB Oc1ccccc1/C=N\CCNCCNCC/N=C/c1ccccc1O 104364276 DSIPJYFJXDMVGG-REPVBDINSA-N 354.454 1.815 30 40 FDEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ncccc1O 58292595 NPBLJVTZLCZZIE-UHFFFAOYSA-N 360.395 1.510 30 40 FDEB Cc1cc(C(=O)N2Cc3ccnn3C[C@@H](Oc3ccc(C#N)cn3)C2)on1 306142651 XFOLYVLPNLFHQS-HNNXBMFYSA-N 364.365 1.550 30 40 FDEB N#Cc1cc(N)ccc1N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 20135226 FRCBLICGEJFPBU-IBGZPJMESA-N 364.405 1.629 30 40 FDEB COc1cc([C@H]2[C@@]3(C#N)C(N)=NC(OC)(OC)[C@]23C#N)cc(OC)c1OC 100215649 XHGZCGWXHNUVAM-BHYGNILZSA-N 372.381 1.147 30 40 FDEB C=CCn1c(SCC(=O)N2CCNC2=O)nnc1-c1ccc(OC)cc1 5208520 RMPYEAGRFKJGTO-UHFFFAOYSA-N 373.438 1.784 30 40 FDEB CCN(Cc1ccc(OC)c(F)c1)C(=O)Cn1nc(C)c(C)c(C#N)c1=O 7384843 WRXZKGJRMZNXNW-UHFFFAOYSA-N 372.400 1.928 30 40 FDEB COc1ccc(OC)c([C@H](C)NC(=O)CSc2ncc(C#N)c(N)n2)c1 7695686 UWLBLOUIHQICBV-JTQLQIEISA-N 373.438 1.917 30 40 FDEB COc1cc([C@H]2[C@]3(C#N)C(N)=NC(OC)(OC)[C@]23C#N)cc(OC)c1OC 55246608 XHGZCGWXHNUVAM-USXIJHARSA-N 372.381 1.147 30 40 FDEB C[C@H](Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)C(=O)O 409404786 LZKNIKSTUXGLOX-AKCLSAJKSA-N 354.362 1.680 30 40 FDEB CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(OC)cc1 32508367 XHKAKKYORIIILL-BKJYESAMSA-N 368.480 1.702 30 40 FDEB CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1OC 6240529 OQJKYGPGWVXISY-FRRXILTGSA-N 354.453 1.707 30 40 FDEB C=CCOc1ccc(C(=O)N2C[C@H]3ON=C(C(=O)N4CCCC4)[C@H]3C2)cc1 2055713521 ZTJNIGDUWLLSRI-DLBZAZTESA-N 369.421 1.701 30 40 FDEB CCOC(=O)c1ccc(/N=C(\CC)c2c(O)n(C)c(=O)n(C)c2=O)cc1 102895280 RFZISWYMJABXRD-CPNJWEJPSA-N 359.382 1.497 30 40 FDEB C=CCn1nnnc1SCC(=O)Nc1c(C#N)cnn1-c1ccccc1 58179933 GKOCQPCSOSMNJV-UHFFFAOYSA-N 366.410 1.647 30 40 FDEB CN(C(=O)COC(=O)c1ccccc1NCCO)C1(C#N)CCCCC1 5279478 MBHPGIFNQVVPNA-UHFFFAOYSA-N 359.426 1.932 30 40 FDEB C=CCn1c(=O)/c(=C\c2cccs2)s/c1=C(/C#N)C(=O)N1CCCC1 6313083 ZLNVBJFECJRWLT-IUOKTZCASA-N 371.487 1.283 30 40 FDEB COCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(C)CC1 4888891 BKNZVMSOKYDBCU-AWEZNQCLSA-N 369.425 1.178 30 40 FDEB C[C@H](Oc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1)C(=O)O 409345556 MBMKEKOFEARGLZ-NSHDSACASA-N 353.334 1.836 30 40 FDEB NC(=S)N/N=C/c1ccc(CNS(=O)(=O)c2ccc(Cl)cc2)o1 217038651 DZLZTJBPPFOMQG-FRKPEAEDSA-N 372.859 1.579 30 40 FDEB C#Cc1cccc(NS(=O)(=O)c2cc3c(c(C(=O)O)c2)OCCO3)c1 57116864 UDXQWHNMCQJXIV-UHFFFAOYSA-N 359.359 1.938 30 40 FDEB Cc1nn(-c2cccc(Cl)c2)nc1C(=O)NC1(C#N)CCN(C)CC1 89556311 IFIKCTMCCSWNAN-UHFFFAOYSA-N 358.833 1.947 30 40 FDEB COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F 5246229 KAWTYVSCCSGSEX-XTJHUYNNSA-N 358.416 1.074 30 40 FDEB C=C(C)Cn1c(=O)n(CC(=O)O)c(=O)c2c3c(sc21)COC(C)(C)C3 6662171 JMLHZVYVAYPWHL-UHFFFAOYSA-N 364.423 1.737 30 40 FDEB N#Cc1ccc(OCC(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1 4994149 WFCUIUVPYUSVJI-UHFFFAOYSA-N 368.345 1.890 30 40 FDEB CC1(C)NC(=O)N(CC(=O)NC2(C#Cc3nccs3)CCCCC2)C1=O 12220909 ZZQRQZOBZIOULW-UHFFFAOYSA-N 374.466 1.644 30 40 FDEB C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C[C@H](O)C1=CCOC1=O 31158497 KHQNSSJNIXVKMK-XWIHJEQYSA-N 350.455 1.963 30 40 FDEB biogenic,in-vitro C=CCC1(OC(C)=O)C[C@H]2C(=O)C(=O)[C@@H](C1)N2OC(=O)c1ccccc1 17126720 HJHJIHHVMPTNQS-RTHVDDQRSA-N 357.362 1.621 30 40 FDEB N#Cc1ccc(S(=O)(=O)NC(=O)c2ccc3c(c2)NC(=O)CS3)cc1 42302970 PHVZVRXFXCISRD-UHFFFAOYSA-N 373.415 1.721 30 40 FDEB COC(=O)C1=C(N)Oc2ccccc2[C@]12C(=O)N(C)C1=C2C(=O)CCC1 4517083 GWKCMPFZACRWJV-LJQANCHMSA-N 354.362 1.139 30 40 FDEB N#C[C@@H]1C(=O)NC(S)=N[C@@H]1c1ccc([C@H]2CC(=O)NC(S)=N2)cc1 6536173 UFPFAQLJBNIEIK-HOSYDEDBSA-N 359.436 1.130 30 40 FDEB C=CCNC(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O 113936059 YNAZTGNPOCIVSZ-UHFFFAOYSA-N 361.261 1.826 30 40 FDEB COC(=O)Cc1cc(O)nc(S[C@H](C)C(=O)Nc2ccccc2C#N)n1 7029636 CIELKOROMPMGBD-SNVBAGLBSA-N 372.406 1.889 30 40 FDEB C=CCNC(=O)C(=O)Nc1ccccc1C(=O)NCCc1ccccc1 408710038 MKOLADSAORLNRB-UHFFFAOYSA-N 351.406 1.900 30 40 FDEB C=CCN1/C(=N\C(=O)Cc2cccc(C)c2)S[C@@H]2CS(=O)(=O)C[C@H]21 32501485 VMKRKMTWRKZNQQ-UICBKRPASA-N 364.492 1.821 30 40 FDEB CCN(CCCNc1c(C#N)c(=O)n(C)c(=O)n1C)C(=O)OC(C)(C)C 32913354 DXVCGKKBICLCCI-UHFFFAOYSA-N 365.434 1.015 30 40 FDEB N#Cc1oc2ccccc2c1NC(=O)CN1CCN(c2ncccn2)CC1 40007990 ULMGECQWGFJJSN-UHFFFAOYSA-N 362.393 1.855 30 40 FDEB C/C(=N\c1ncn(Cc2cccc(C)c2)n1)c1c(O)[nH]c(=O)sc1=O 95101217 SAPCOQUNSHVUOZ-VCHYOVAHSA-N 357.395 1.591 30 40 FDEB CC(C)(C)C[C@@H](NC(=O)Cn1c(=O)[nH]cc(C#N)c1=O)c1ccc(F)cc1 592354965 JOYJTYKPTLNTMH-OAHLLOKOSA-N 372.400 1.841 30 40 FDEB COc1ccccc1/C(O)=N/S(=O)(=O)c1cccc(S(C)(=O)=O)c1 54487456 ZKPBOSUBKFUIRS-UHFFFAOYSA-N 369.420 1.792 30 40 FDEB N#Cc1ccnc(N2CCCN(C3=NS(=O)(=O)c4ccccc43)CC2)n1 1888855951 ZDTKUWUZVYAIRW-UHFFFAOYSA-N 368.422 1.009 30 40 FDEB C#C[C@@](C)(CC)OC[C@H](O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 22918262 HJEOOMUVEKUXHJ-NQIIRXRSSA-N 374.481 1.712 30 40 FDEB N#Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccnc3)CC2)cc1 40074485 URLQEPDKLNYBOK-UHFFFAOYSA-N 356.407 1.100 30 40 FDEB C=CCn1nnnc1S[C@H](C)C(=O)N[C@@H]1CCN(Cc2ccccc2)C1 52910722 MZLXNCWTXNQHOG-GDBMZVCRSA-N 372.498 1.730 30 40 FDEB C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccccc2N2CCCC2)C1=O 58106720 PGCXWCWXHLJCLQ-UHFFFAOYSA-N 356.382 1.202 30 40 FDEB COC1(OC)N=C(N)[C@]2(C#N)[C@@H](c3cc([N+](=O)[O-])ccc3Cl)[C@]12C#N 103014408 KIBRMZOKICFEAU-XBFCOCLRSA-N 361.745 1.683 30 40 FDEB COc1ccccc1/C=N/NC1=NC(=O)[C@H](CC(=O)Nc2ccccc2)N1 71283649 PNSDVSCJZHLEGW-SLDJAQPHSA-N 365.393 1.502 30 40 FDEB N#C[C@]12C(N)=NC3(OCCO3)[C@]1(C#N)C1=C(CCC1)N[C@@H]2c1ccccc1 4328361 ILRSUIAVJCZVBG-NZSAHSFTSA-N 361.405 1.860 30 40 FDEB Cc1nn(CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)c(=O)c(C#N)c1C 7385139 LOGADYUUICQSPJ-NSHDSACASA-N 365.393 1.496 30 40 FDEB C#CCOc1cc(F)ccc1NC(=O)c1cc(S(=O)(=O)N(C)C)c[nH]1 72295874 QYRWSVSSYVDJBG-UHFFFAOYSA-N 365.386 1.668 30 40 FDEB COc1cc(N2C[C@@H]3COC[C@]3(COc3ccc(C#N)cn3)C2)ncn1 96109101 INIJLZRHPZMXCZ-KDOFPFPSSA-N 353.382 1.284 30 40 FDEB CCOc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CC)cc1 12551626 HOHPVJTWJPMSPX-VCHYOVAHSA-N 356.386 1.288 30 40 FDEB CCOC(=O)NC(=O)CSc1sc2c(O)cc(=O)[nH]c2c1C#N 4945729 IEQHYZWHKGGXDR-UHFFFAOYSA-N 353.381 1.532 30 40 FDEB CC1(C)C(c2cccs2)=[N+]([O-])[C@]2(CCCC/C2=N\NC(N)=S)N1O 7787374 BOKMSZHXOLNLHS-QAEAHILHSA-N 367.500 1.990 30 40 FDEB N#Cc1ccc(NC(=O)CCN2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1 26226066 KVXNAYUDMFFVKN-KRWDZBQOSA-N 356.426 1.210 30 40 FDEB N#CCCNC(=O)CN1CCO[C@@H](c2cccc(Br)c2)C1 58186340 HDAYQXKTJMJNQW-CQSZACIVSA-N 352.232 1.852 30 40 FDEB O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 101310853 FPBUTPVYOILURQ-IYSAKQGKSA-N 368.436 1.153 30 40 FDEB Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3cccc(C#N)c3)nc2n1 8283061 KZNVORVQBDXSIS-UHFFFAOYSA-N 350.338 1.408 30 40 FDEB CCCN(CC#N)C(=O)CN1CCN(C(=O)OCc2ccccc2)CC1 72310093 CNLVKRLGAMLBBY-UHFFFAOYSA-N 358.442 1.703 30 40 FDEB C#CCOc1c(C=Nn2c(O)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409349657 RBXUWHULMCEJGU-UHFFFAOYSA-N 364.317 1.905 30 40 FDEB O=C1[C@H](/N=C(/O)Cn2c(=O)cnc3ccccc32)CCN1C1CCOCC1 329965847 RKTIJRBAJVEROD-OAHLLOKOSA-N 370.409 1.133 30 40 FDEB Cn1cccc1C(=O)N1C[C@@H]2COC[C@]2(COc2ccc(C#N)cn2)C1 96109107 NWCBLUNCGSTZKD-BEFAXECRSA-N 352.394 1.459 30 40 FDEB C=CCSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cccc(C)c1 4061364 OVSGTGQLJZOWJI-UHFFFAOYSA-N 355.423 1.821 30 40 FDEB CC(C)[C@@](C)(C#N)NC(=O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 40161842 PJXQMRMYOJMBSN-GOSISDBHSA-N 359.430 1.771 30 40 FDEB CN1C[C@@H](C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)CC1=O 102171397 BATUZJDMONZFBD-VZWMTCDZSA-N 356.422 1.889 30 40 FDEB COC(=O)/C(C(=O)CSc1nnnn1-c1ccc(Cl)cc1)=C(\C)N 104701375 WZNIUQOXZDANHS-XYOKQWHBSA-N 367.818 1.383 30 40 FDEB O=C1Nc2ccccc2/C1=N/NC(=S)N/N=C1/C(=O)Nc2ccccc21 1504156 RMWFLNBNPLGECE-UHFFFAOYSA-N 364.390 1.163 30 40 FDEB CC(C)NC(=O)c1ccc(NCCCc2[nH]nc(N)c2C#N)c([N+](=O)[O-])c1 9155152 MWCPBCQVXPRUSA-UHFFFAOYSA-N 371.401 1.955 30 40 FDEB CCc1nnc(N/N=C/c2cc(Cl)cc(Br)c2O)n1N 408720598 WJDIPHMGVZAUHZ-PJQLUOCWSA-N 359.615 2.122 30 40 FDEB CCOC(=O)c1c(Cl)c2ncc(S(=O)(=O)N[C@H](C)C#N)cc2n1C 585138275 AIOYJDFAXHHEHJ-MRVPVSSYSA-N 370.818 1.594 30 40 FDEB N#Cc1ccc(N2CCC[C@H]2C(=O)NCc2nnnn2-c2ccccc2)cc1 609327447 KUHRWUGYEBRAPQ-SFHVURJKSA-N 373.420 1.819 30 40 FDEB C[C@]12C[C@H](O)[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO 4428539 IFOXVSBZLASBJM-VWUMJDOOSA-N 360.450 1.558 30 40 FDEB in-vitro COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1 5307163 DFPOSWLDOXAGON-VVMFYBRISA-N 358.416 1.074 30 40 FDEB O=C1[C@@H]2[C@@H](C(=O)N1OS(=O)(=O)c1ccccc1[N+](=O)[O-])[C@H]1C=C[C@H]2C1 103669030 USLBQJSABIJWDJ-VDUILEQBSA-N 364.335 1.022 30 40 FDEB COc1ccc(S(=O)(=O)N2CCC(C(=O)OCC#N)CC2)cc1OC 7296238 GPGHNLDIIHIEAG-UHFFFAOYSA-N 368.411 1.171 30 40 FDEB COCCNC(=O)[C@@H]1CC[C@@H](C)N(S(=O)(=O)c2ccccc2C#N)C1 58103954 XMUZSAZDBROBOS-UKRRQHHQSA-N 365.455 1.110 30 40 FDEB COC(=O)c1ccc([C@@H]2c3c(n(C(C)C)[nH]c3=O)NC(=O)[C@@H]2[N+](=O)[O-])cc1 100255135 DBWFIJXTLAZRHC-DGCLKSJQSA-N 374.353 1.273 30 40 FDEB Cc1ccc(CN2CNC(=NS(=O)(=O)c3ccc(F)cc3)NC2)cc1 30874998 WBBAIOUBWLJCJH-UHFFFAOYSA-N 362.430 1.789 30 40 FDEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1O 222251148 SKYKGDXCMYRMOX-MDXVGFPGSA-N 353.334 1.687 30 40 FDEB CC1=C2C(=NC(=O)[C@@H](C#N)[C@]23C(=O)Nc2ccc(Br)cc23)NN1 585145682 YONAUFDHKMMZER-PSLIRLAXSA-N 372.182 1.099 30 40 FDEB CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 100937481 QEQGMMLFPOYAEU-PLDZJGDPSA-N 366.508 1.982 30 40 FDEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1)[C@H]1CCCO1 105347730 PJVZAXWVYKIPBD-YWOZTUOZSA-N 366.464 1.467 30 40 FDEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@H]2c1ccc([N+](=O)[O-])cc1 102563248 LPGCGFMXLPANNV-FMSQNYNMSA-N 358.350 1.851 30 40 FDEB COc1cccc(N2/C(=N\C(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 101313507 XIUIXJYRWHLOGJ-BREGNPSQSA-N 365.436 1.210 30 40 FDEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc3c(cc1[N+](=O)[O-])OCO3)[C@H]1C=C[C@H]2CC1 408724075 DSAQDDQUFGZPIQ-CYNAMSOSSA-N 369.333 1.855 30 40 FDEB N#Cc1cc(C#N)c(SCC(=O)Nc2ccccc2C(N)=O)nc1N 18179554 KXHWGGMURTWBEY-UHFFFAOYSA-N 352.379 1.237 30 40 FDEB N#Cc1cc([N+](=O)[O-])ccc1N1CCN(CC(=O)N2CCCCCC2)CC1 21673846 PIXIWTRRWLJWMK-UHFFFAOYSA-N 371.441 1.991 30 40 FDEB CCCCCCCCn1c(SCCO)nc2c1c(=O)[nH]c(=O)n2C 97944165 FQUSRROGOVXYQI-UHFFFAOYSA-N 354.476 1.868 30 40 FDEB C#CCO[C@H](C)C(=O)NC[C@]1(C)CN(C(=O)Cc2ccccc2)CCO1 1775991655 LSKNPGXTRQVCQQ-OXQOHEQNSA-N 358.438 1.001 30 40 FDEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])c(O)cc1O)[C@@H]1C[C@@H]31 1529454196 CDGIVGZHGVETBU-JUUPCZQISA-N 369.333 1.393 30 40 FDEB CC(=O)C1=C(O)C(=O)N(CCNCCO)[C@@H]1c1ccc(Cl)cc1Cl 15080862 OCXZIERSIOOQNU-CQSZACIVSA-N 373.236 1.860 30 40 FDEB CCCn1nc(C(=O)O[C@@H](C)C(=O)NC2(C#N)CCCCC2)ccc1=O 39573131 VIWWWSCXDMYHQS-ZDUSSCGKSA-N 360.414 1.541 30 40 FDEB C/N=C1\S/C(=C/c2ccc(OCC(=O)OC)c(OC)c2)C(=O)N1C 4544195 LVEADERPIWDLRG-NINYVLCNSA-N 350.396 1.779 30 40 FDEB Cc1csc([C@H](C#N)C(=O)CSc2nnnn2C[C@H]2CCCO2)n1 9481115 IPTAMBMTBZIVFS-GHMZBOCLSA-N 364.456 1.586 30 40 FDEB CO/N=C(\C(=O)O)c1csc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)n1 22116348 GGQBZAQDZRIQNC-QLSOXSIMSA-N 372.403 1.430 30 40 FDEB O=C(C[C@@H]1S/C(=N\C[C@H]2CCCO2)NC1=O)NCCc1ccccc1 8516755 XXCBTFYWGKKZTM-CABCVRRESA-N 361.467 1.502 30 40 FDEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2cccnc2)cc1 8743825 YYBQWDSDJBFIEH-INIZCTEOSA-N 354.362 1.661 30 40 FDEB C=CCNS(=O)(=O)c1cccc(C(=O)N[C@@H]2CCO[C@H](C3CC3)C2)c1 95943388 DQPDGUYLJVZXLG-WBVHZDCISA-N 364.467 1.838 30 40 FDEB N#Cc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c([N+](=O)[O-])c1 100216268 FZBYXJYYJAGPKD-LVQCIOKUSA-N 350.334 1.998 30 40 FDEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@@H]2c1cccc(OC)c1OC 6819996 JCMCWRLKMVFZDA-NSODJVPESA-N 373.405 1.960 30 40 FDEB CCCOCC(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1 58087340 UPUYJGPGWPEVJW-SDXDJHTJSA-N 353.444 1.865 30 40 FDEB C=CCSc1nnc(NC(=O)CSc2nc(C)cc(=O)[nH]2)s1 9194029 KNIIMCKINZCIMF-UHFFFAOYSA-N 355.470 1.939 30 40 FDEB CCOC(=O)/C(C#N)=N/Nc1ccc(S(=O)(=O)N(CC)CC)cc1 59449518 BMTBQFNLABQSOQ-NBVRZTHBSA-N 352.416 1.572 30 40 FDEB Cc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]c(=O)c1CC#N 9486404 ZJOMVITYNPTOKX-UHFFFAOYSA-N 367.409 1.195 30 40 FDEB C=C1C(=O)O[C@@H]2[C@H](O)[C@@H](C)[C@H]3C=CC(=O)[C@]3(C)[C@H](OC(=O)C=C(C)C)[C@@H]12 13339172 QQEQKSVDPDNRRR-DPWVHVDOSA-N 360.406 1.734 30 40 FDEB C=CCOc1c(Br)cc(/C=N/Nc2nncn2N)cc1OC 16195396 PYQYYUNRVXXAPL-FRKPEAEDSA-N 367.207 1.774 30 40 FDEB N#CC(C#N)=c1cc(Br)c(=C(C#N)C#N)cc1Br 33414741 OJFNHXWMRQGERY-UHFFFAOYSA-N 361.984 1.607 30 40 FDEB CCN(Cc1ccccc1)C(=O)Cn1cc(C(=O)OC)cc(C#N)c1=O 25962650 UCWQSMSKDFYVRN-UHFFFAOYSA-N 353.378 1.555 30 40 FDEB CC(C)Cn1c(N2CCCCC2)nc2c1c(=O)n(CCC#N)c(=O)n2C 13510955 RFMSLDKUMPXTNE-UHFFFAOYSA-N 358.446 1.457 30 40 FDEB CCOCCCn1c(=C(C#N)C#N)s/c(=C\c2cccc(C)c2)c1=O 96793361 MRYAAKLVOQBCAF-BOPFTXTBSA-N 353.447 1.671 30 40 FDEB CN(C)c1nccc(N2CCN(c3nc4c(cc3C#N)COCC4)CC2)n1 450348213 RGUSQEFRIQFISG-UHFFFAOYSA-N 365.441 1.209 30 40 FDEB C=CCN1C(=O)[C@@H]2[C@H](C(C)C)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@H]2C1=O 230056388 KKLGMHMENFHEAW-QCUYGVNKSA-N 357.385 1.388 30 40 FDEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OC(C)=O 409408588 YPLPSZJIQDYIOL-MGBSGCIJSA-N 354.362 1.762 30 40 FDEB C=CCN([C@@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1 575422103 KWVZKBWTXBVMSP-HNNXBMFYSA-N 354.453 1.312 30 40 FDEB Cn1ccc(CN2CCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)n1 585293704 KPABJONZAUNDPQ-GOSISDBHSA-N 360.425 2.557 30 40 FDEB CC(C)[C@]12O[C@@H]1[C@@H]1O[C@@]13[C@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@]13[C@H]2O 1569992306 DFBIRQPKNDILPW-RRVSRUANSA-N 360.406 1.103 30 40 FDEB C[C@H]1CN(c2oc(/C=C3\SC(=S)N(C)C3=O)nc2C#N)C[C@H](C)O1 13758525 CNRGORLNIYSURE-OAOLPFJNSA-N 364.452 1.991 30 40 FDEB CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)c2cnccn2)cc1 104308487 RNAXNLANIZXWPQ-HKWRFOASSA-N 359.411 1.542 30 40 FDEB COc1ccccc1/C=N\N=C(N)/C(N)=N\N=C\c1ccccc1OC 8616583 DGBQPAHBQZCXFP-ZCJKAFFOSA-N 352.398 1.786 30 40 FDEB COc1cc(/C=N/N2CC(=O)NC2=O)ccc1OCc1csc(C)n1 7785938 LTXNCGUZHSWRIN-UBKPWBPPSA-N 360.395 1.925 30 40 FDEB C=CCc1cc(C(=O)O[C@H](C)C(=O)NC(=O)NC)cc(OC)c1OC 16171383 KOAJWDOEQYPHHU-SNVBAGLBSA-N 350.371 1.433 30 40 FDEB COc1cc(OC)c(OC)cc1/C=N/NC(=S)NC[C@H]1CCCO1 8687302 MOITUGOJVYSDFE-KBSHCFNASA-N 353.444 1.689 30 40 FDEB CN1C(=O)C(=CNc2c(F)c(F)c(C#N)c(F)c2F)C(=O)N(C)C1=O 16188937 KSLBWUXNHJVEDR-UHFFFAOYSA-N 356.235 1.461 30 40 FDEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@H]2c1ccc([N+](=O)[O-])cc1 35824134 LPGCGFMXLPANNV-ONENECBXSA-N 358.350 1.851 30 40 FDEB Cn1ccnc1CN1CCc2ncnc(N3CCC[C@H](C#N)C3)c2CC1 72411605 XPUCDIHZXZETJA-OAHLLOKOSA-N 351.458 1.551 30 40 FDEB N#CCN1C(=O)CC2(CCN(C(=O)c3csnn3)CC2)c2ccccc21 96080271 DNNLUKSUYFZKLZ-UHFFFAOYSA-N 367.434 1.972 30 40 FDEB CNC(=O)C(C)(C)CNC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1 1776007630 QHRJJUCVQYRFRR-UHFFFAOYSA-N 365.283 1.732 30 40 FDEB N#CCCN(Cc1ccco1)C(=O)CNC1=NS(=O)(=O)c2ccccc21 58210927 QPFJJQLYSIEVJX-UHFFFAOYSA-N 372.406 1.261 30 40 FDEB O=C1[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 5579489 NLAVQILPWFBSPX-FQPOAREZSA-N 366.351 1.246 30 40 FDEB Cn1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2cccs2)n1 719969 YAZUNALWODBOBM-LLVKDONJSA-N 357.351 1.648 30 40 FDEB C=CCNC(=O)N[C@H]1CCN2C(=O)c3ccc(Cl)cc3NC(=O)[C@@H]2C1 8300090 BIPISADVOBMIQV-FZMZJTMJSA-N 362.817 1.751 30 40 FDEB biogenic,in-vitro Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccnc1)C1=C(N2)c2ccccc2C1=O 12633185 MQAVWMNAYWWAJR-AWEZNQCLSA-N 372.384 1.644 30 40 FDEB C#Cc1cccc(NC(=O)CNC(=O)[C@H]2CC(=O)N(C3CCCC3)C2)c1 48363009 UGDCKVTVPKYCNS-HNNXBMFYSA-N 353.422 1.514 30 40 FDEB Cn1c2c(c(=O)[nH]c1=O)[C@H](c1cccc(O)c1)C1=C(N2)c2ccccc2C1=O 18219694 HPFBNUWCPOTFKN-CQSZACIVSA-N 373.368 1.944 30 40 FDEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OC(C)=O 409364728 YKRNLKNHXXOKNA-UHFFFAOYSA-N 353.334 1.918 30 40 FDEB COc1ccc(C(=O)Cn2cn[n+](CC(=O)c3ccc(OC)cc3)c2)cc1 4110136 PDTBGSCIDSSTIB-UHFFFAOYSA-N 366.397 1.954 30 40 FDEB COc1ccccc1N1/C(=N/C(=O)C(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 5340044 JVYGGLOTVXCEQC-SXLZIHSGSA-N 368.480 1.953 30 40 FDEB C#CCN1CCN(CC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)CC1 89946452 MSEAYHKFOOTGIN-UHFFFAOYSA-N 368.481 1.115 30 40 FDEB C=CCNC(=O)CN1CCN(C(=O)[C@@H]2CCCC[C@H]2C(F)(F)F)CC1 44916233 ACCIKZOFCJANML-ZIAGYGMSSA-N 361.408 1.802 30 40 FDEB N#CCc1cccc2c1CCN(C(=O)NCC1(C(=O)O)CCOCC1)C2 599860079 ATBFJIPKEKTKEJ-UHFFFAOYSA-N 357.410 1.702 30 40 FDEB C=CCn1/c(=N/C(=O)c2ccco2)sc2cc(S(N)(=O)=O)ccc21 100874660 LWDNTEUWJAXJEJ-ICFOKQHNSA-N 363.420 1.870 30 40 FDEB C/N=C1\S[C@@H](CC(=O)NCCc2ccc(OC)c(OC)c2)C(=O)N1C 101166933 KXVNLDDRAGZSSQ-DNZUHHBVSA-N 365.455 1.312 30 40 FDEB CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(O)cc1 870909 XJGJZORGWWRMHN-QGZVFWFLSA-N 360.410 1.399 30 40 FDEB O=C(NO)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1 12560970 YNSHMLZFNCCMAS-SSDOTTSWSA-N 369.262 1.417 30 40 FDEB Cc1n[nH]c(C)c1S(=O)(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 24060171 PAQDCOVYDPNSSJ-UHFFFAOYSA-N 359.455 1.405 30 40 FDEB Cc1cccc(C(=O)NCC(=O)OCC(=O)Nc2sccc2C#N)c1 8233322 MOHQMAUCEMXFBJ-UHFFFAOYSA-N 357.391 1.840 30 40 FDEB O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccco2)/C1=C(\O)c1ccco1 8738431 PIVVAQAKXRUOSI-UYTDBDHRSA-N 372.377 1.627 30 40 FDEB C=CCOC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 3207377 BVHKUIICTZQSIY-UHFFFAOYSA-N 367.452 1.821 30 40 FDEB N#Cc1cccc(S(=O)(=O)NCc2ccnc(N3CCOCC3)c2)c1 28054085 NOHBUHHPKTZDQB-UHFFFAOYSA-N 358.423 1.268 30 40 FDEB N#Cc1cccc(S(=O)(=O)NCc2ccc(Cn3cncn3)cc2)c1 48354619 ZWZUJTVESPERKD-UHFFFAOYSA-N 353.407 1.677 30 40 FDEB COc1cc(/C=N/NC(N)=S)ccc1OS(=O)(=O)c1ccccc1 58822818 LZAXKCLHDPFUMT-LICLKQGHSA-N 365.436 1.630 30 40 FDEB COC(=O)c1cc(NS(=O)(=O)c2ccc(C#N)cc2)cc(C(=O)OC)c1 16129775 FZGLRNBJGXBKAF-UHFFFAOYSA-N 374.374 1.932 30 40 FDEB N#Cc1ccsc1NC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O 8770984 KIJJMUSDNUOMPC-SFHVURJKSA-N 366.402 1.952 30 40 FDEB C=CCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cccc(OCC)c21 100909785 VCWUDZXJTSHXQQ-HNENSFHCSA-N 373.434 1.864 30 40 FDEB Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](Oc2nccnc2C#N)C1 225490418 RVTMFHITSXVMNO-GFCCVEGCSA-N 363.399 1.185 30 40 FDEB Cc1cc(S(=O)(=O)N(CCC#N)CCN2CCOCC2)ccc1F 78697041 YDCSRCFMABAASG-UHFFFAOYSA-N 355.435 1.371 30 40 FDEB OC[C@@H]1O[C@H](C(/N=N/c2ccccc2)=N\Nc2ccccc2)[C@H](O)[C@@H]1O 104216760 OCAOTJBGQGWLFR-YIHTUUGXSA-N 356.382 1.677 30 40 FDEB C=CCN1C(=O)[C@@]2(SC(NC(C)=O)=NN2C(C)=O)c2cc(C)cc(C)c21 8843730 NDTGXNDABMBZAI-SFHVURJKSA-N 372.450 1.991 30 40 FDEB N#Cc1c(SCC(=O)Nc2nncs2)sc2c(O)nc(=O)[nH]c12 12360726 IWAILGUTZNSAQD-UHFFFAOYSA-N 366.409 1.144 30 40 FDEB CCOc1ccccc1N1/C(=N/C(C)=O)S[C@@H]2CS(=O)(=O)C[C@H]21 16741095 AVTGQZNKFOOOSK-NEXNNHMCSA-N 354.453 1.707 30 40 FDEB COc1nc(N/N=C/c2ccc(N(C)C)cc2)nc(N2CCOCC2)n1 5319335 LODSDCXODHLKDM-LDADJPATSA-N 357.418 1.229 30 40 FDEB C=CCN1/C(=N/C(=O)Cc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 5203769 KMOKRDQEJFRCCY-SZGQWAQFSA-N 350.465 1.512 30 40 FDEB CCS(=O)(=O)N1CCC(C(=O)OCCOc2ccc(C#N)cc2)CC1 19427611 QPBVWPJYEULRRF-UHFFFAOYSA-N 366.439 1.542 30 40 FDEB C#CCN(C(=O)c1csc(Br)c1)[C@H]1CCS(=O)(=O)C1 37846321 DJLJKHDZHMGEKF-JTQLQIEISA-N 362.270 1.773 30 40 FDEB CCn1c(=O)c2sccc2n(CC(=O)Nc2cccc(C#N)c2)c1=O 57478745 KRXKXMJMGJEFLH-UHFFFAOYSA-N 354.391 1.755 30 40 FDEB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2 408724038 CUHMCEPOFDJTFX-DHSGRTNKSA-N 355.306 1.465 30 40 FDEB C=CCNC(=O)NC(=O)COC(=O)CNC(=O)c1ccc2ccccc2c1 7738105 QQVHXSTZYYAUGC-UHFFFAOYSA-N 369.377 1.125 30 40 FDEB O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C\c2cccc([N+](=O)[O-])c2)cc1 31613979 IAXYGTUCVDSHIN-ZROIWOOFSA-N 350.312 1.815 30 40 FDEB Cc1cccc(S(=O)(=O)N(C)c2ccc(N3CCOCC3)nc2)c1C#N 186531707 CFEJAUVNFUOKFS-UHFFFAOYSA-N 372.450 1.923 30 40 FDEB N#C[C@@]1(C(=O)O)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccccc1 218153333 VAPVFMKTNSXPFG-SOLBZPMBSA-N 371.370 1.950 30 40 FDEB C=CCN(CC(=O)O)S(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O 325840101 RKOKYAWSOXSWIL-UHFFFAOYSA-N 352.412 1.247 30 40 FDEB C=CCNC(=O)CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1 3536780 KFVBNCIVNUBNDR-CYBMUJFWSA-N 359.451 1.970 30 40 FDEB COC(=O)[C@H](CC(C)C)NC(=O)C1CCN(c2ccc(C#N)cn2)CC1 54888470 AMZNMMAOXYUFTA-INIZCTEOSA-N 358.442 1.874 30 40 FDEB CC(=O)NCc1ccc(C(=O)N2CCN(c3cc(C#N)ccn3)CC2)cc1 48231822 NLFOITKOJYUBLK-UHFFFAOYSA-N 363.421 1.552 30 40 FDEB C#CCn1/c(=N/C(=O)c2c(C)cnn2C)sc2cc(C(=O)OC)ccc21 101126845 WIEJGWHGIBPHRI-ZZEZOPTASA-N 368.418 1.906 30 40 FDEB CCn1cc(C#N)c(=O)n(Cc2cc(=O)oc3cc(C)c(C)cc23)c1=O 10852096 MRDXWHIFCOGQRK-UHFFFAOYSA-N 351.362 1.673 30 40 FDEB C=C(C)Cn1c(=O)c2c(nc3n(C[C@@H]4CCCO4)c(C)cn23)n(C)c1=O 4314219 QJBONLVSWCFGOH-ZDUSSCGKSA-N 357.414 1.213 30 40 FDEB COCc1cc(=O)n(CC(=O)Nc2cccc(C#N)c2)c(N2CCCC2)n1 67257018 HUMRQFAUACNFFB-UHFFFAOYSA-N 367.409 1.500 30 40 FDEB Cc1oc(-c2nc(C#N)c(N(C)C)o2)cc1S(=O)(=O)N1CCOCC1 40282884 AWWFOJVLOGVRKE-UHFFFAOYSA-N 366.399 1.202 30 40 FDEB Cc1ccc(C(=O)O)cc1S(=O)(=O)ON1C(=O)c2ccccc2C1=O 226857605 JXSPJBYWNOWQIZ-UHFFFAOYSA-N 361.331 1.610 30 40 FDEB COC(=O)c1cc(C#N)c(=O)n(CC(=O)Nc2ccc(OC)c(OC)c2)c1 25962583 FIAKEEWJVFADLR-UHFFFAOYSA-N 371.349 1.162 30 40 FDEB Cc1cc(C)n(-c2cc(N3CCN(c4ccnc(C#N)c4)CC3)ncn2)n1 2086889226 RSPBZLIUFSPZKU-UHFFFAOYSA-N 360.425 1.872 30 40 FDEB CC(=O)C1=C(O)C(=O)N(CC(N)=O)[C@@H]1c1ccc(Br)cc1 1097612 VCSMUAJZHYYDEP-GFCCVEGCSA-N 353.172 1.219 30 40 FDEB C=CCN(CC=C)S(=O)(=O)CCCS(=O)(=O)N(CC=C)CC=C 4792241 ZSJILJFTZKHQPU-UHFFFAOYSA-N 362.517 1.384 30 40 FDEB CC[C@@H](C(=O)c1ccccc1)[C@@]1(C(=O)OC)N=C(S)NC(=O)[C@H]1C#N 6001559 XJWNYYSLGXQPCF-XWCIJXRUSA-N 359.407 1.363 30 40 FDEB C=CCn1c(S[C@H](C)C(=O)N2CCOCC2)nc2ccccc2c1=O 8734494 BXKKKHOUPRJFSB-CYBMUJFWSA-N 359.451 1.922 30 40 FDEB N#Cc1c(N)nc2nc(O)[nH]c(=O)c2c1-c1cccc(Br)c1 14001428 UUMNACOXYQVSMJ-UHFFFAOYSA-N 358.155 1.907 30 40 FDEB N#C[C@@H]1C(=O)N=C(N2CCN(C(=O)c3ccco3)CC2)NC12CCCCC2 17075711 KITJWCOWOJSMTA-CQSZACIVSA-N 369.425 1.366 30 40 FDEB Cc1cccc2c1N=C(O)/C2=N\NC(=S)NCCCN1CCOCC1 8286928 IEFVFSAWRWKMNN-UHFFFAOYSA-N 361.471 1.487 30 40 FDEB CCOC(=O)[C@H]1[C@@H](C#Cc2ccccc2)[C@@H](C(=O)OCC)C(=O)C[C@]1(C)O 4477005 MOXCOLXPODXBCR-VZRKHXGSSA-N 372.417 1.737 30 40 FDEB Cc1cc(C/N=C(\O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)ccc1F 12559576 MLGXGWYCEDAHDB-UHFFFAOYSA-N 359.361 1.038 30 40 FDEB CCCCCCCCCn1c(NCCN)nc2c1c(=O)[nH]c(=O)n2C 2068952 WONBQWJRWKMOIG-UHFFFAOYSA-N 350.467 1.545 30 40 FDEB CCN1CCC[C@@H]1CN(CCN(C)C)S(=O)(=O)c1ccccc1C#N 58178261 GAGGNDIAQRVNNS-QGZVFWFLSA-N 364.515 1.595 30 40 FDEB C[C@](C#N)(NC(=O)CNc1ccccc1C(=O)N1CCC[C@H](O)C1)C1CC1 59258311 NWCXUAULFUSTRS-MGPUTAFESA-N 370.453 1.504 30 40 FDEB 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(O)c([N+](=O)[O-])c1 409033321 KZWOJTDTMFOYFB-NXCOCVRSSA-N 353.334 1.687 30 40 FDEB CN1C(=O)[C@H]2[C@H]3C[C@@H]([C@H]2C1=O)[C@@H]1C(c2ccccc2OCC#N)=NO[C@H]31 5389444 VECWXKIUEZLRMO-YCRNYQIISA-N 351.362 1.189 30 40 FDEB CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 15974302 HDQPZALVHJSNFY-QPRSIOOTSA-N 352.481 1.940 30 40 FDEB CN1CCN(CC#CCOC2CCN(C(=O)c3cccc(F)c3)CC2)CC1 1888849806 OAILZOFENAQGEB-UHFFFAOYSA-N 373.472 1.698 30 40 FDEB CCc1nc(N2C[C@H]3CN(c4nccnc4C#N)C[C@@H]3C2)nc(O)c1F 1888860024 QTZYLGNJAOIWJC-GHMZBOCLSA-N 355.377 1.118 30 40 FDEB CC(C)[C@](C)(C#N)NC(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O 10025809 SPVORCQFHLNOMQ-PMACEKPBSA-N 368.437 1.824 30 40 FDEB CC(C)[C@H](NC(=O)Cn1cnnc1C#N)c1ccc2c(c1)OCCCO2 53225121 BEEOMVYARYMBDU-SFHVURJKSA-N 355.398 1.825 30 40 FDEB C[C@H](OC(=O)c1ccccc1-n1cnnn1)C(=O)Nc1ccccc1C#N 9839503 ASKLJDJRDMSCMI-LBPRGKRZSA-N 362.349 1.718 30 40 FDEB O=C1C[C@H](NCc2cc(C#CCO)cs2)CN1C1Cc2ccccc2C1 11662509 OHACRCTVMWRREP-SFHVURJKSA-N 366.486 1.950 30 40 FDEB Cc1ccc(S(=O)(=O)N2CCC[C@H](Oc3nccnc3C#N)C2)cc1 225489876 TXOCNIKKLXPOQH-AWEZNQCLSA-N 358.423 1.889 30 40 FDEB C[C@H](CC(=O)NS(=O)(=O)c1ccc(C#N)cc1)NC(=O)c1ccccc1 42303454 NJCGBDCXIHOFFU-CYBMUJFWSA-N 371.418 1.572 30 40 FDEB CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 5266782 NDSKNMBPIYREKY-ZXHZEEMVSA-N 368.436 1.427 30 40 FDEB N#Cc1ccc(N2C[C@@H]3[C@H](CCN3S(=O)(=O)CCC(F)(F)F)C2)nc1 1889138820 PETGRFQVDBRMNW-CHWSQXEVSA-N 374.388 1.746 30 40 FDEB COc1ccc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)cc1OC 31862371 WJDDQGUECIXVNV-JMIUGGIZSA-N 361.377 1.916 30 40 FDEB N#CC1(NC(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)CCCCC1 4493160 ZVNYSVGVQYVEAK-UHFFFAOYSA-N 368.393 1.351 30 40 FDEB Cc1nc(CN2C[C@@H]3CN(C(=O)C4(C#N)CCCC4)C[C@@H]3C2=O)cs1 1565554611 VVUISJAMLSJCIB-HIFRSBDPSA-N 358.467 1.952 30 40 FDEB O=C(O)C[C@@H]1S/C(=N/N=C\c2ccc(Br)cc2)NC1=O 9189445 BWOUJPRBGHSJCP-VYJZUSIPSA-N 356.201 1.845 30 40 FDEB COC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)N/C=C/C(=O)C(F)(F)F 4864125 XVMFFCUEHWPHFA-SXDPYWSBSA-N 372.343 1.510 30 40 FDEB COC(=O)[C@@H](C)Oc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1 409354940 BDEDJFRWNFSPRG-GFCCVEGCSA-N 367.361 1.925 30 40 FDEB COc1ccc(OC)c([C@H]2CCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)c1 9690531 SVCRNSYOIWVULA-OAHLLOKOSA-N 370.409 1.314 30 40 FDEB C=CCn1c(C)cc(C(=O)CN2CCN([C@@H](C)C(=O)NC3CC3)CC2)c1C 97527159 XPRYHGXMYLKWIU-KRWDZBQOSA-N 372.513 1.758 30 40 FDEB CN(C)c1ccc(C=Nn2c(O)nc3ccccc3c2=O)c(OCC#N)c1 409354571 IFGSBSBNQBSZCA-UHFFFAOYSA-N 363.377 1.953 30 40 FDEB COc1cncc(O[C@@H]2CCCN(S(=O)(=O)c3ccc(C#N)cc3)C2)n1 225501820 LUZLFTJPBGOHPO-CQSZACIVSA-N 374.422 1.589 30 40 FDEB COc1ccc(CCn2c(=O)c3cccnc3n(CC#N)c2=O)cc1OC 5055085 HBFUNRZHBVOMNJ-UHFFFAOYSA-N 366.377 1.342 30 40 FDEB C/C(=N\NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1c(O)cc(C)oc1=O 102336757 YOLXDPLZWVVIOG-OQLLNIDSSA-N 367.339 1.265 30 40 FDEB N#Cc1cc([N+](=O)[O-])ccc1N1CCC(C(N)=O)(N2CCCCC2)CC1 8703032 ORQHZSYYMNKCTD-UHFFFAOYSA-N 357.414 1.777 30 40 FDEB C=CCN1C(SCCc2ccc(OC)cc2)=N[C@@H]2CS(=O)(=O)C[C@@H]21 9304469 KMEGVFHQKGRZEG-CVEARBPZSA-N 366.508 1.994 30 40 FDEB C=CCNS(=O)(=O)c1ccc2nc(NC(=O)[C@@H]3CCCO3)sc2c1 1891215 KIELKTSDZFUBRE-LBPRGKRZSA-N 367.452 1.878 30 40 FDEB Cn1cc(CN2CCC[C@]3(C[C@@H](Nc4cccc(C#N)n4)CO3)C2)cn1 107730699 AFZQEHHPFUCJTP-MJGOQNOKSA-N 352.442 1.922 30 40 FDEB C=CCN1C(SCc2ccc(OC)cc2)=N[C@@H]2CS(=O)(=O)C[C@H]21 13629645 QHIHTNNZQBRGLD-HUUCEWRRSA-N 352.481 1.952 30 40 FDEB O=C1[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])c(O)cc1O 4188378 JWEYZPHISMAFPP-PKXSSKLBSA-N 357.322 1.537 30 40 FDEB C=CCN1C(=O)[C@]2(SC(NC(C)=O)=NN2C(C)=O)c2cccc(C)c21 8843743 NRJZVYDDSFQKGJ-QGZVFWFLSA-N 358.423 1.683 30 40 FDEB CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 16741062 RHFYSGAMOHVKMT-SZGQWAQFSA-N 352.481 1.736 30 40 FDEB C=CCSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(F)cc1 4061427 DFHMCTGIKSOVJB-UHFFFAOYSA-N 359.386 1.652 30 40 FDEB C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]2(C)[C@@H]1C/C=C1\C(=O)OC[C@H]1O 36378005 BOJKULTULYSRAS-HZYILIGOSA-N 350.455 1.963 30 40 FDEB biogenic,in-vitro CCOC1(OCC)N(C)c2ccccc2[C@@]12C(C#N)(C#N)[C@@]2(C#N)C(N)=O 35325260 DQHQOBXMOPGEKR-MSOLQXFVSA-N 365.393 1.143 30 40 FDEB COc1cccc(/C=N/Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])c1O 9139114 IUFBWNFHHHEPSV-LZYBPNLTSA-N 366.355 1.402 30 40 FDEB CC1(C)Cc2ccccc2/C(=C(/C(=O)C(N)=O)C(=O)N2CCCCC2)N1 4625490 FWJFJVWVYBZDCC-FOCLMDBBSA-N 355.438 1.389 30 40 FDEB O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1cccc(O)c1)c1ccco1 8970711 HREODFXFAGUCLH-MRXNPFEDSA-N 373.361 1.572 30 40 FDEB COc1cccc(CNC(=O)CNC(=O)c2ccc(C#N)cc2)c1OC 95966254 QABQGIAKMPOVDY-UHFFFAOYSA-N 353.378 1.622 30 40 FDEB N#Cc1ccc(NC(=O)CCNC2=NS(=O)(=O)c3ccccc32)cc1 12757051 RHZOLIXHHWXVII-UHFFFAOYSA-N 354.391 1.626 30 40 FDEB N#CC1(C(=O)N2CCn3c(COc4ncccn4)nnc3C2)CCCC1 1565552997 GGPNWWNMBVBYDF-UHFFFAOYSA-N 353.386 1.073 30 40 FDEB N#Cc1nccnc1O[C@H]1CCN(C(=O)[C@H]2COc3ccccc3O2)C1 225799978 NJXZAUXMXVHBRN-BLLLJJGKSA-N 352.350 1.168 30 40 FDEB N#Cc1ccc(CCC(=O)N2CC(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)C2)cc1 238830990 FWUJOXCAKVBGKD-QZTJIDSGSA-N 363.417 1.653 30 40 FDEB C=CCNC(=O)c1cc2c(=O)n3cc(C)ccc3nc2n(C(C)C)c1=N 100630605 CHQKBGWSMSIBHU-UHFFFAOYSA-N 351.410 1.934 30 40 FDEB CCOC(=O)CN(CC(=O)N[C@](C)(C#N)C1CC1)Cc1ccc(F)cc1 50964709 ZIWSNTROOQECTL-LJQANCHMSA-N 361.417 1.999 30 40 FDEB COc1cc([N+](=O)[O-])c2nc(/C=N/NC(N)=S)ccc2c1[N+](=O)[O-] 4994652 UNDGYNVAXQAKGQ-LHHJGKSTSA-N 350.316 1.227 30 40 FDEB C=CCNC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 34896016 JRKIFCUHRIYGAE-UHFFFAOYSA-N 363.892 1.010 30 40 FDEB Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccccc2C#N)s1 3293688 WGZVSFVEKMAASJ-UHFFFAOYSA-N 357.391 1.840 30 40 FDEB O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1)C1CC1 101300506 VCUDEALMQYNRQN-LTUGMUNRSA-N 354.428 1.837 30 40 FDEB CCCNC(=O)c1cccc(/N=C2\N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1 71328686 JHLNNCKCDKLYDI-CHWSQXEVSA-N 353.469 1.316 30 40 FDEB O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@H]2c2cccc(O)c2)c2ccccc21 18201094 NTKRCONBBFYODN-ZDUSSCGKSA-N 359.341 1.934 30 40 FDEB N#Cc1cn(C2CC2)c(=O)n(CC(=O)Nc2ccnn2C2CCCC2)c1=O 29750339 XBHDADJTOOQFCI-UHFFFAOYSA-N 368.397 1.167 30 40 FDEB Cc1nc(OCC(=O)NC[C@H]2CCCO2)c(C#N)c2c1COC(C)(C)C2 32094070 MGFOGXRXTBYLFV-CYBMUJFWSA-N 359.426 1.787 30 40 FDEB C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1C 9576825 OWNBADKNKPICHS-ORSXEIDZSA-N 354.453 1.181 30 40 FDEB C=CCn1c(S[C@@H](C(=O)NC(N)=O)C(C)C)nc2sccc2c1=O 12684698 GAKKQYSKVSLOBH-SNVBAGLBSA-N 366.468 1.956 30 40 FDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C(C)=O)cc1 5516007 OBTMSNKIRVIJIT-JHBCDZEYSA-N 352.437 1.511 30 40 FDEB N#Cc1c(COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cn2ccccc12 11530047 ACGITZBKVASEJW-UHFFFAOYSA-N 374.356 1.558 30 40 FDEB COC1(OC)N=C(N)[C@@]2(C#N)C3(CCN(Cc4ccccc4)CC3)[C@@]12C#N 4744798 ACQOSMRJEGHXKK-RBUKOAKNSA-N 365.437 1.620 30 40 FDEB COc1ccc(N2Cc3nc(=O)n(Cc4ccc(C#N)cc4)n3C2=O)cc1 40268116 TYZPOVBECWKVKC-UHFFFAOYSA-N 361.361 1.962 30 40 FDEB Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccco1 102746353 REROPCHXZRMUFD-IBOXJLQUSA-N 372.425 1.613 30 40 FDEB CN(CC(=O)OCC(=O)Nc1sc2c(c1C#N)CCC2)c1ncccn1 23173557 WTVTXFJSMDTVME-UHFFFAOYSA-N 371.422 1.517 30 40 FDEB Cc1ccc(N2/C(=N\C(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1F 101314687 APDNZANGFMZAEK-PTTFWAKNSA-N 367.427 1.649 30 40 FDEB CCN(CC)S(=O)(=O)c1cccc(N/N=C(\C(C)=O)C(=O)OC)c1 105250539 KABKHYCWYRVBLP-SAPNQHFASA-N 355.416 1.247 30 40 FDEB Cc1nn(-c2ccccc2)c(Cn2nnn(-c3ccccc3)c2=O)c1C#N 10802122 QYTPGSKKMMREII-UHFFFAOYSA-N 357.377 1.843 30 40 FDEB CC[C@H](C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1C)c1ccccc1 13681441 YCFKQMHGCGHCBD-VOYJBQKSSA-N 352.481 1.907 30 40 FDEB CC(=O)[C@@H](Cc1ccccc1)NC(=O)Cn1nc(C)c(C)c(C#N)c1=O 7384570 OGLATHJYWYHFMQ-QGZVFWFLSA-N 352.394 1.048 30 40 FDEB CC(=O)N1CCN(CCC(=O)Nc2sc3c(c2C#N)CCCC3)CC1 21364923 KNFPNMVAJAECPK-UHFFFAOYSA-N 360.483 1.991 30 40 FDEB C=CCc1ccc(OCC(=O)N2CCN(c3cnccn3)CC2)c(OC)c1 25833675 JJZNQQNXYPHHJO-UHFFFAOYSA-N 368.437 1.941 30 40 FDEB C=CCN(Cc1cccs1)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1 14098363 JYZNKYHHEJGAJS-UHFFFAOYSA-N 372.493 1.772 30 40 FDEB CC(=O)C1=C(C)OC(=O)[C@@]1(NS(=O)(=O)c1ccccc1)C(F)(F)F 96231759 WAWYJGAQOXSDTO-CYBMUJFWSA-N 363.313 1.686 30 40 FDEB CCOC(=O)/C(=N/[C@@H]1CCS(=O)(=O)C1)NNc1ccccc1Cl 3179458 VPZBALNYMBHWST-SNVBAGLBSA-N 359.835 1.405 30 40 FDEB COC(=O)/C(=N\O)[C@@H](C(=O)C=C(C)C)C(=O)C(=O)Nc1ccccc1C 102980880 KMLZUNUPNDWMJH-MYKQLWFJSA-N 360.366 1.657 30 40 FDEB NC(=S)/C(=N\Nc1ccc(Br)cc1)C(=O)N1CCOCC1 4477689 UXLOKRYKRHMXSI-GZTJUZNOSA-N 371.260 1.362 30 40 FDEB CN(C)C(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C#N)cc2)c2ccccc2O1 14093175 TYEDZYSRMXSDCG-KRWDZBQOSA-N 371.418 1.603 30 40 FDEB CCOC(=O)C1=C(Cn2cnc(C#N)n2)NC(=O)N[C@@H]1c1ccccc1 14144420 XCPJMQMCQYMHRU-OAHLLOKOSA-N 352.354 1.021 30 40 FDEB N#Cc1nn(-c2cccc(C(F)(F)F)c2)nc1N1CCN(CCO)CC1 256046127 CYFBSZYYANKQQZ-UHFFFAOYSA-N 366.347 1.272 30 40 FDEB C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)N1CC[C@@H](Oc2nccnc2C#N)C1 252516868 XMAGREGPYQLIER-AHIWAGSCSA-N 366.377 1.556 30 40 FDEB O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1)C1CC1 101306537 MHGVJSIPDOXMGH-QLXQBBHQSA-N 350.465 1.694 30 40 FDEB CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H]2OC(C)(C)O[C@@H]21 4791900 IAPMZKRZMYQZSW-CBBWQLFWSA-N 358.412 1.592 30 40 FDEB in-vitro N#Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 2627690 VQIPGDYPBJFAQL-UHFFFAOYSA-N 355.419 1.705 30 40 FDEB COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1 5307166 DFPOSWLDOXAGON-XTJHUYNNSA-N 358.416 1.074 30 40 FDEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl 101299309 QVYGNFAJEGVHKV-AZNAFKMUSA-N 374.871 1.588 30 40 FDEB COC1(OC)N=C(N)[C@]2(C#N)[C@H](c3ccccc3Br)[C@@]12C#N 103021025 IYKIDNLJJOXKMM-FPMFFAJLSA-N 361.199 1.884 30 40 FDEB CC(=O)N1CCC(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)CC1 23437204 XJOJRCQTWHQNPB-UHFFFAOYSA-N 354.454 1.461 30 40 FDEB COc1cccc(N2Cc3nn(Cc4ccccc4C#N)c(=O)n3C2=O)c1 1547200941 CFOWNEZSJXKRLN-UHFFFAOYSA-N 361.361 1.962 30 40 FDEB Cc1cc(C(=O)N2C[C@@H]3COC[C@]3(COc3ccc(C#N)cn3)C2)no1 96109112 GHHWCSRKGYIBGD-KDOFPFPSSA-N 354.366 1.417 30 40 FDEB Cn1cc(O[C@@H]2CN(c3ccc(C#N)c(C(F)(F)F)c3)C[C@H]2O)cn1 599115177 XFUCJMKGEVNUQX-HUUCEWRRSA-N 352.316 1.939 30 40 FDEB N#Cc1ccc(N2C[C@@H]3CCN(S(=O)(=O)CCC(F)(F)F)[C@@H]3C2)nc1 1889138822 PETGRFQVDBRMNW-QWHCGFSZSA-N 374.388 1.746 30 40 FDEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@H]2c1ccc(O)c(OC)c1 4101491 FGKBLERAPKPTHT-SEFYAATASA-N 359.378 1.657 30 40 FDEB N#Cc1ccsc1NC(=O)COC(=O)Cn1c(=O)oc2ccccc21 10147040 QHBBVPUHAABBDD-UHFFFAOYSA-N 357.347 1.710 30 40 FDEB COC(=O)CCN(CC(=O)Nc1oc(C)c(C)c1C#N)CC(OC)OC 96007159 NZJGWIDTYJGJBH-UHFFFAOYSA-N 367.402 1.191 30 40 FDEB Cc1c(N/N=C2/SC(CC#N)=NC2=O)c(=O)n(-c2ccccc2)n1C 5724083 BDMWSSWQZAQAAJ-HMMYKYKNSA-N 354.395 1.795 30 40 FDEB N#CC1(NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)CCCC1 4954348 OHCRFPJMTGVNMJ-HXUWFJFHSA-N 366.421 1.723 30 40 FDEB N#C[C@@]1(C(=O)O)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc2c(c1)OCO2 218153431 VAPVFMKTNSXPFG-BQFCYCMXSA-N 371.370 1.950 30 40 FDEB CS(=O)(=O)N1CC[C@H](C/N=C(/O)N2CCOC[C@@H]2c2ccccc2)C1 328759138 WFHHHQZJKNGRBD-GDBMZVCRSA-N 367.471 1.255 30 40 FDEB CC1(C)OB([C@H]2CCN(C(=O)N[C@@H]3CCCCNC3=O)C2)OC1(C)C 1776007599 OKGOQRCELQCPBM-QWHCGFSZSA-N 351.256 1.533 30 40 FDEB COC(=O)C1=C(C(=O)c2ccco2)[C@@H](c2cccs2)n2nnnc2N1 10232504 BPZJJFKRLPQGMO-GFCCVEGCSA-N 357.351 1.653 30 40 FDEB CCn1cc(/C=C2/C(=O)c3ccccc3S(=O)(=O)N2CCO)c(C)n1 12410007 CSSHTQVMYMOXRI-GDNBJRDFSA-N 361.423 1.432 30 40 FDEB CC(C)NS(=O)(=O)c1cccc(CNC(=O)N2CCC(C#N)CC2)c1 58245152 CCZLLHNLOIXVRQ-UHFFFAOYSA-N 364.471 1.818 30 40 FDEB CN(C)C(=O)c1nc2c(s1)CCN(C(=O)Cc1ccc(C#N)cc1)CC2 1565555212 AXJZLDHGTUMVLX-UHFFFAOYSA-N 368.462 1.886 30 40 FDEB CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 100937474 QEQGMMLFPOYAEU-MPOGACDISA-N 366.508 1.982 30 40 FDEB Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccco1 102735797 GWPVYESNLZRZOY-DPEHCCBOSA-N 358.398 1.603 30 40 FDEB C=CCNC(=O)CN1CCN(C(=O)COc2ccc(C(C)(C)C)cc2)CC1 53309473 BIMPYDGTWSZPPS-UHFFFAOYSA-N 373.497 1.809 30 40 FDEB C=N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 3874214 FZECHKJQHUVANE-FJJYHAOUSA-N 361.423 1.060 30 40 FDEB world COc1ccc(CCN2CCN(CC(=O)N(C)C(C)(C)C#N)CC2)cc1 58305418 SPAOIKNGSSNTSG-UHFFFAOYSA-N 358.486 1.616 30 40 FDEB CCOC(=O)COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1 409357895 KRFHBBZCLIFRNQ-UHFFFAOYSA-N 367.361 1.926 30 40 FDEB C=CCNC(=S)N/C=C\c1c(C(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-] 17223570 QYMGZHZIWDSOSS-HYXAFXHYSA-N 352.328 1.822 30 40 FDEB CCOC(=O)[C@@H](CNS(=O)(=O)N(C)CCC#N)Cc1ccccc1 58182105 NSUUBGJBWBSHNK-OAHLLOKOSA-N 353.444 1.088 30 40 FDEB COC(=O)C1=C(C(=O)c2cccs2)[C@@H](c2ccco2)n2nnnc2N1 10232440 GSAUEDQLFMSRMU-GFCCVEGCSA-N 357.351 1.653 30 40 FDEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)c(C)c1 101318231 HJRCYALKKHVFFV-QLXQBBHQSA-N 368.480 1.551 30 40 FDEB COc1ccc(-n2c(=O)c(C#N)cc3c(=O)n4ccccc4nc32)c(OC)c1 6809432 JTRMFIFAVACRRG-UHFFFAOYSA-N 374.356 1.887 30 40 FDEB CN(Cc1ccco1)C(=O)CN1C(=O)N[C@@](C)(c2cccc(C#N)c2)C1=O 60346451 KEHGKJDZKQNULA-IBGZPJMESA-N 366.377 1.577 30 40 FDEB COc1cccc(N2Cc3nc(=O)n(Cc4ccc(C#N)cc4)n3C2=O)c1 61720263 GZEZRGNYZJHZCB-UHFFFAOYSA-N 361.361 1.962 30 40 FDEB C[C@H]1CCC[C@H](N2CNC(=NS(=O)(=O)c3ccccc3)NC2)[C@@H]1C 19959224 BDSNBSMJDVWFJQ-LZWOXQAQSA-N 350.488 1.966 30 40 FDEB COC(CNC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@H]3C[C@H]12)OC 4085637 QYBZORASFQWCSU-XZXMTGPRSA-N 353.459 1.722 30 40 FDEB Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1ccc(-n2cncn2)nc1 24894172 FOAJAGVKPWDQDA-UHFFFAOYSA-N 364.413 1.961 30 40 FDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2 5303585 AQPMZZQHBSDRCL-XVEFDLTDSA-N 368.436 1.079 30 40 FDEB C=C(C)C(=O)O[C@H]1CC2=C[C@@H](C[C@@]3(C)O[C@H]3[C@H]3OC(=O)C(=C)[C@H]13)OC2=O 4213077 WIQOUTANBFOBPB-PLJDJVMKSA-N 360.362 1.375 30 40 FDEB biogenic,in-vitro N#Cc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c([N+](=O)[O-])c1 105410615 FZBYXJYYJAGPKD-CZPKMVNUSA-N 350.334 1.998 30 40 FDEB C=CCN1C(=O)NC(=O)/C(=C\NC2CCN(Cc3ccccc3)CC2)C1=O 1305720 RPSFDJCSQIRPAC-GHRIWEEISA-N 368.437 1.389 30 40 FDEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)CNC(=O)c1ccco1 3377057 WAXIWBFZJYTRTO-UHFFFAOYSA-N 361.741 1.716 30 40 FDEB Cc1nn(C)c2c(N3CCN(C(=O)c4ccc(C#N)cc4)CC3)ncnc12 28557297 RPDBVCAWBRGNRP-UHFFFAOYSA-N 361.409 1.506 30 40 FDEB C#CCOc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC 409402178 DCIVHLQAUPPTLT-DFEHZGFQSA-N 350.374 1.848 30 40 FDEB C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)COc1ccccc1C#N 14181399 GCGPRVVHFITRNF-LBPRGKRZSA-N 371.418 1.562 30 40 FDEB C(=N/Nc1nc(N2CCCC2)nc(N2CCOCC2)n1)\c1cccs1 5344548 UIQPUGICKYKRIC-SFQUDFHCSA-N 359.459 1.816 30 40 FDEB COC(=O)c1cc(C#N)c(=O)n(CC(=O)N2c3ccccc3C[C@@H]2C)c1 12816716 WLFMUSBMDNAAFJ-LBPRGKRZSA-N 351.362 1.484 30 40 FDEB C=CCN(CC(=O)NCC(F)(F)F)S(=O)(=O)c1ccc(OC)cc1 12928412 UYOMYPXJQZWDLY-UHFFFAOYSA-N 366.361 1.550 30 40 FDEB O=c1cc2c(nn1C/C(O)=N/c1nc([C@@H]3CCCO3)n[nH]1)CCCCC2 95479476 XEKYPOCZUYUVCW-ZDUSSCGKSA-N 358.402 1.770 30 40 FDEB C#CCNC(=O)c1ccc(N2CCn3c(nnc3C(F)(F)F)C2)nc1 72292441 WVHPOBPSBMMWTE-UHFFFAOYSA-N 350.304 1.075 30 40 FDEB N#Cc1cc(C(=O)NCCS(=O)(=O)NCC2CCC2)ccc1Cl 95993011 SVJZZMYJOFUARB-UHFFFAOYSA-N 355.847 1.661 30 40 FDEB CC(=O)Oc1c(C=Nn2c(O)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409354448 FNOIMTKKAWQHOH-UHFFFAOYSA-N 368.305 1.818 30 40 FDEB CCn1cc(C2CCN(/C(O)=N/C[C@@H]3CCCS(=O)(=O)C3)CC2)cn1 329705651 KKVGWQXXXVZYCN-AWEZNQCLSA-N 368.503 1.821 30 40 FDEB C=CCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1ccc(O)c(OCC)c1 5016147 JTIYKYZGKNUKDV-HNNXBMFYSA-N 357.370 1.796 30 40 FDEB C#CCOc1ccc(/C=C/c2nc(O)[nH]c(=O)c2[N+](=O)[O-])cc1OCC 4568777 ZIVWMELDNIWKFD-FNORWQNLSA-N 357.322 1.965 30 40 FDEB CCN1CCN(CC#CCOC2CCN(c3ccnc(C#N)c3)CC2)CC1 1889102349 ZSIXJQNYIMGWJO-UHFFFAOYSA-N 367.497 1.580 30 40 FDEB Cc1c([C@H](C)NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cnn1C 50147505 ZPGJWPZDIQXINU-ZDUSSCGKSA-N 353.430 1.588 30 40 FDEB C#CCNS(=O)(=O)c1ccc(C(=O)Nc2nnc(C3CC3)s2)cc1 12769093 XUIIHXARRYXSMR-UHFFFAOYSA-N 362.436 1.579 30 40 FDEB N#CC1(NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)CCCC1 4954338 OHCRFPJMTGVNMJ-FQEVSTJZSA-N 366.421 1.723 30 40 FDEB N#CC1(CS(=O)(=O)NCc2cnn(CC(F)(F)F)c2)CCCC1 544719886 DVCOYXQWDFRCHH-UHFFFAOYSA-N 350.366 1.949 30 40 FDEB C=CCNC(=O)CN1CCN(C(=O)[C@@H]2CCC[C@H](C(F)(F)F)C2)CC1 44382464 IBGQXPGXAQCXQV-KGLIPLIRSA-N 361.408 1.802 30 40 FDEB O=c1c(/C=N/C[C@H]2CCCO2)c(NC[C@H]2CCCO2)nc2ccccn12 96517713 ZTUGGWZYBGRUAF-YFGIFFDYSA-N 356.426 1.883 30 40 FDEB N#Cc1ccccc1S(=O)(=O)N1CCC[C@@H](COc2ncccn2)C1 1775971392 ZWEKFFOZNITILV-CQSZACIVSA-N 358.423 1.828 30 40 FDEB CCOC(=O)C(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)OCC 16682097 YPNSOKSPCQOYPN-UHFFFAOYSA-N 354.275 1.397 30 40 FDEB C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)N3CCCC3)cc2)C1 4454436 FGVWDZMIDSVVBB-HNNXBMFYSA-N 371.437 1.343 30 40 FDEB CO[C@H]1O[C@@H]2COC(C)(C)O[C@@H]2[C@H]1OS(=O)(=O)c1ccc(C)cc1 4899986 URWZBFIYYDNGAJ-BARDWOONSA-N 358.412 1.592 30 40 FDEB C[C@@H](C(=O)N(CCC#N)c1ccccc1)N1CCN(c2ncccn2)CC1 14787738 JLPRPJPEWYFZDT-KRWDZBQOSA-N 364.453 1.934 30 40 FDEB C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCC(=O)O)c(OCC)c2)C1=O 4954212 VROUTNDTGJSDQT-WQLSENKSSA-N 374.349 1.197 30 40 FDEB O=C(O)c1ccc(S(=O)(=O)/N=C(\O)NN2C[C@@H]3CCC[C@H]3C2)cc1 77285355 DSNDPTBTZSQWJS-RYUDHWBXSA-N 353.400 1.224 30 40 FDEB in-vitro Cc1ccc(S(=O)(=O)/N=C(\O)COc2ccc(C(N)=O)cc2)s1 64666729 ASUMJMHRFPLVCQ-UHFFFAOYSA-N 354.409 1.880 30 40 FDEB CC(=O)N1c2ccccc2C[C@H]1C(=O)OCCNc1ncccc1C#N 68605450 PKEYLLYQAFMJFM-KRWDZBQOSA-N 350.378 1.886 30 40 FDEB Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccc(C#N)cc3)nc2n1 6611490 CMMNENLXJJXVLP-UHFFFAOYSA-N 350.338 1.408 30 40 FDEB COC(=O)c1ccc(C(=O)N(CCC#N)CCN2CCOCC2)s1 58160976 IXPHEJLPLZUTGN-UHFFFAOYSA-N 351.428 1.223 30 40 FDEB N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1 14196430 JRKIKPKPDJOTSB-UHFFFAOYSA-N 373.409 1.844 30 40 FDEB C=CCc1ccc(OCC(=O)NCC(=O)NCc2ccco2)c(OC)c1 9384796 KAIZSLPHBKQFIX-UHFFFAOYSA-N 358.394 1.828 30 40 FDEB COc1ccc(N2C[C@H](C(=O)N(C)C3(C#N)CCC3)CC2=O)cc1OC 67683304 WCGZARZOOQRALW-CYBMUJFWSA-N 357.410 1.961 30 40 FDEB CS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1sccc1C#N 9502197 ZGQUEBUSINJWGT-CQSZACIVSA-N 361.448 1.945 30 40 FDEB C[C@H](C(=O)Nc1ccccc1C#N)N1CCC(C(=O)N2CCOCC2)CC1 7985806 OBIDQGAHXMJQOZ-OAHLLOKOSA-N 370.453 1.456 30 40 FDEB CCc1nnc(N/N=C\c2ccccc2I)n1N 408720759 YTLUZLDYUJJBKC-AUWJEWJLSA-N 356.171 1.605 30 40 FDEB C/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccccn1 6435206 KPWALJRJTACKNQ-SXNKJDFPSA-N 353.407 1.829 30 40 FDEB C=CCN(CC=C)C(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O 4787527 CRYKHTMSBDCMKA-IBGZPJMESA-N 371.393 1.383 30 40 FDEB CC(C)C[C@@H](C=O)NC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(C)C 1544687 WSJWUIDLGZAXID-HOCLYGCPSA-N 372.462 1.858 30 40 FDEB in-vivo CC(C)N1CCC[C@H](N2CCN(C(=O)c3ccc(C#N)cc3)CC2)C1=O 95998247 CAGKHRAYTDQSAK-SFHVURJKSA-N 354.454 1.715 30 40 FDEB CC(C)[C@](C)(C#N)NC(=O)CN1C(=O)N[C@](C)(c2ccc(F)cc2)C1=O 14137161 DBDCCRWMZWSJNS-ZWKOTPCHSA-N 360.389 1.647 30 40 FDEB COc1ccc(OC)c([C@@H]2C3=C(CCCC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)c1 18199468 HNXWKMYZXCXMMX-CQSZACIVSA-N 369.377 1.645 30 40 FDEB COC(=O)c1cc(C#N)c(=O)n(Cc2nc3c(C)cccc3c(=O)[nH]2)c1 23107663 IXKHAXBOAPFSLO-UHFFFAOYSA-N 350.334 1.100 30 40 FDEB C=CCOC(=O)[C@@H]1[C@H](c2cccc(OC)c2)c2c(O)n[nH]c2C[C@@]1(C)O 101329409 FXSIRFOWSICKNB-SIXWZSSISA-N 358.394 1.908 30 40 FDEB C#Cc1cccc(NC(=O)C2=NN(c3ccc(F)cc3)[C@@H](C(N)=O)C2)c1 12977287 USECWTMUNGFDAM-QGZVFWFLSA-N 350.353 1.866 30 40 FDEB CCOc1ccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2C)cc1 13656133 KZBJDHYDEVAXIK-HJPHCXOUSA-N 368.480 1.355 30 40 FDEB CS(=O)(=O)Cc1cccc(S(=O)(=O)Nc2ccccc2C#N)c1 95447969 IDFNDQTWEMBLRQ-UHFFFAOYSA-N 350.421 1.904 30 40 FDEB Cn1cc(C(=O)N2C[C@@H]3OC[C@H](CCOc4ccc(C#N)cn4)[C@@H]3C2)cn1 248101998 FBTLDPZQMDZCPU-XIRDDKMYSA-N 367.409 1.243 30 40 FDEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)C=O 13525952 OKNNTPJBKBRSIB-VWUMJDOOSA-N 358.434 1.764 30 40 FDEB CCn1cnc2c(N3C[C@H]4CN(c5ncccc5C#N)C[C@@H]4C3)ncnc21 1888897776 LVXHVLXVVMDTBW-HUUCEWRRSA-N 360.425 1.685 30 40 FDEB CCCS(=O)(=O)NC1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 32912686 LOPKKBUVGKJVDI-UHFFFAOYSA-N 350.444 1.884 30 40 FDEB CC(C)[C@H]1CC[C@H](C)[C@@H](OC(=O)C[n+]2cccc(C(=O)NCCO)c2)C1 4065078 HBWIASDDPUEFOV-BQFCYCMXSA-O 363.478 1.700 30 40 FDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@@H]1COc2ccccc2O1 12877307 OXVPBTCEEZEUMK-CQSZACIVSA-N 367.405 1.752 30 40 FDEB CCc1ccc([C@@H](CNc2c(C#N)c(=O)n(C)c(=O)n2C)N(C)C)cc1 14159025 BQNNZTBDQADSJU-MRXNPFEDSA-N 355.442 1.233 30 40 FDEB CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12C(=O)N(C)c1ccccc12 4592589 UJSKLQLSJMAKRZ-HXUWFJFHSA-N 368.389 1.672 30 40 FDEB COC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N/C=C/C(=O)C(F)(F)F 4864123 XVMFFCUEHWPHFA-MDQMCFMNSA-N 372.343 1.510 30 40 FDEB C=CCn1c(S[C@@H](C)C(=O)N2CCNC2=O)nc2ccsc2c1=O 8328835 OIOCBTSPHHPLJW-VIFPVBQESA-N 364.452 1.676 30 40 FDEB COC(=O)COc1ccccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409402894 GPEQAVBMVZSASS-MWDDYTRKSA-N 354.362 1.379 30 40 FDEB N/C(=N/OCC(=O)Nc1cccc(C(=O)NC2CC2)c1)c1cccnc1 40155642 ZZXLVJLZUVREEI-UHFFFAOYSA-N 353.382 1.249 30 40 FDEB Cc1nc2c(C(N)=O)cnn2c(C)c1CCC(=O)Nc1ccc(C#N)cc1 59020664 JJEDBRMWXRCIFT-UHFFFAOYSA-N 362.393 1.888 30 40 FDEB Cn1c(=O)c2ccccc2n2c(CN(CCO)c3ccc(C#N)cc3)nnc12 79051940 ZTFWDWUBIPVKBI-UHFFFAOYSA-N 374.404 1.452 30 40 FDEB COc1ccc(Br)c2c1NC(=O)/C2=N\OCCCC(=O)O 42750261 NVSAHHUMWQIRJE-UHFFFAOYSA-N 357.160 1.995 30 40 FDEB CNS(=O)(=O)c1cc(C(=O)Nc2ccc(CC#N)cc2)ccc1OC 15029946 AJCQJVUJSNUYSW-UHFFFAOYSA-N 359.407 1.922 30 40 FDEB CCNc1nc(NCC)nc(N/N=C2/C(=O)N(CC)c3ccccc32)n1 24037828 QSXBTCRMVLEGBG-YDZHTSKRSA-N 354.418 1.918 30 40 FDEB N#Cc1cccc(OCC(=O)NC[C@]2(N3CCOCC3)CCSC2)c1 48369029 NURSTRLCIPPUCX-GOSISDBHSA-N 361.467 1.261 30 40 FDEB COc1ccc(CN2/C(=N/C(C)=O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 5443549 SSVYEBXYFIUOHG-JHBCDZEYSA-N 354.453 1.312 30 40 FDEB C=CCN1C(=O)/C(=C/Nc2ccc(N(CC)CCO)cc2)C(=O)NC1=S 101028279 YYFAZWIHYMVUIW-NTCAYCPXSA-N 374.466 1.230 30 40 FDEB C#CCn1/c(=N/C(=O)c2c(C)cnn2C)sc2cc3c(cc21)OCO3 101126841 XRUWVAGOPHRADO-ZPHPHTNESA-N 354.391 1.848 30 40 FDEB CCn1cc(C#N)c(=O)n(CC(=O)N(CC(F)(F)F)[C@@H](C)C2CC2)c1=O 21593162 QWAUTJODOWALMX-JTQLQIEISA-N 372.347 1.091 30 40 FDEB C=CCNC(=O)c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1 33325313 DQMRVXZXCMQRNS-LLVKDONJSA-N 351.453 1.887 30 40 FDEB C=C(Br)CSc1nnc(C[C@H]2CCS(=O)(=O)C2)n1C 48834219 QCPPPXQDDOZBAV-SECBINFHSA-N 366.306 1.793 30 40 FDEB Cc1nn(CC(=O)N(C)C[C@H]2COc3ccccc3O2)c(=O)c(C#N)c1C 7385160 IHRFVQTULFZVBP-AWEZNQCLSA-N 368.393 1.030 30 40 FDEB O=C1CCCC2=C1[C@H](c1ccccc1C(=O)O)c1c([nH]c(=O)[nH]c1=O)N2 18199438 OCJLHHHYCBLPAQ-LBPRGKRZSA-N 353.334 1.326 30 40 FDEB C=CCN(CC=C)C(=O)Cn1cc(I)cc(C)c1=O 89591468 VSIKUTOGNJIIOZ-UHFFFAOYSA-N 372.206 1.962 30 40 FDEB C[C@H]1CCCN(C(=O)CN2C(=O)N[C@](C)(c3cccc(C#N)c3)C2=O)C1 58197678 PYKPCRIJJSMYSM-ORAYPTAESA-N 354.410 1.584 30 40 FDEB CCCCCCN1C(=O)C(=O)C2=C(C)O[C@@]3(O)c4ccccc4C(O)(O)[C@@]213 3624852 VTOYAIQYASLLEE-QUCCMNQESA-N 373.405 1.017 30 40 FDEB N#Cc1nccnc1O[C@@H]1CCN(C(=O)c2ccc(Br)o2)C1 225799670 JQACUNYGUNUFSY-SECBINFHSA-N 363.171 1.997 30 40 FDEB CCCOc1ccc(N2C(=O)C[C@@H](N3CCN(CCC#N)CC3)C2=O)cc1 100980300 HIQTUBVJIIUCPY-GOSISDBHSA-N 370.453 1.639 30 40 FDEB C=CCn1c(=O)c2c(nc3n2CCN3c2ccc(OCC)cc2)n(C)c1=O 12647591 AFLSGIRBOUFOHC-UHFFFAOYSA-N 367.409 1.633 30 40 FDEB C[C@@H]1CN(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)C[C@@H](C)O1 3322765 BFDDDWDERLVCOT-CHWSQXEVSA-N 359.382 1.331 30 40 FDEB C=C(C)Cn1c(=O)c2c(nc3n2CCN3c2ccc(F)cc2)n(C)c1=O 4386352 HVOFDEPSOOLGGX-UHFFFAOYSA-N 355.373 1.764 30 40 FDEB CC(C)(C)CC(=O)NC/C(O)=N/S(=O)(=O)c1ccc2c(c1)OCCO2 65763720 PLAOABZLWHMUBW-UHFFFAOYSA-N 370.427 1.655 30 40 FDEB N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 6658826 SEFDCUBOWXFRQR-IAOFPLEJSA-N 363.464 1.240 30 40 FDEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OC 409408523 QZOUOYROEDMZSQ-GVAFMPQTSA-N 356.378 1.853 30 40 FDEB C=C1[C@H](O)C[C@@H]2[C@H](/C=C(/C)C(=O)[C@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C 257497544 NVDZRSWQWPPKAI-MYPVZMBASA-N 350.455 1.204 30 40 FDEB biogenic,in-vitro CC1(C)OB([C@H]2CCN(C(=O)NC[C@]3(C)CCC(=O)NC3)C2)OC1(C)C 1776007688 UGQYZWAUXSZVRC-SCLBCKFNSA-N 365.283 1.780 30 40 FDEB N=C(NCC/N=C(\N)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 3018414 AQQCTHMMJYZMLQ-UHFFFAOYSA-N 356.342 1.823 30 40 FDEB C[C@]12C[C@H]3O[C@@]34[C@@H](CCC3=CC(=O)C=C[C@@]34C)[C@@H]1CC[C@]2(O)C(=O)CO 13555484 WQMGIEOKPKMWEY-SCYQBSACSA-N 358.434 1.718 30 40 FDEB C=C(Cl)COC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(C)c(C)c1 48234154 XJJAQURRGWLQBC-ZFWWWQNUSA-N 373.858 1.723 30 40 FDEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)c(F)c1 101314739 YUFJURSGTVMYLD-BLCHQYFCSA-N 372.443 1.382 30 40 FDEB O=C(O)COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 100302717 HMOZAQDHNBHCEI-SSGONAHDSA-N 366.373 1.537 30 40 FDEB N#CCCN1CCN(C(=O)c2ccccc2I)CC1 48354792 WCOGQLKGJYWNBS-UHFFFAOYSA-N 369.206 1.963 30 40 FDEB C=CCn1c(COc2ccccc2F)nnc1SCC(=O)NC(N)=O 2646117 KUZAVXUQQLXEBO-UHFFFAOYSA-N 365.390 1.469 30 40 FDEB C=CCN(CC(=O)NCc1ccc2c(c1)OCO2)C(=O)c1csnn1 35289720 NANUWRCHKKOCPM-UHFFFAOYSA-N 360.395 1.211 30 40 FDEB N#C[C@]1(CO)[C@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccccc1 252516826 XCNFGRPRIJTOIM-KURKYZTESA-N 357.387 1.857 30 40 FDEB C[C@@H](CN1CCCC1=O)NC(=O)N1CC[C@H](B2OC(C)(C)C(C)(C)O2)C1 1776007732 VKVKSBRYDRYGOR-KBPBESRZSA-N 365.283 1.875 30 40 FDEB C=CCN(CC(=O)c1ccc(OC)c(OC)c1)[C@]1(C)CCS(=O)(=O)C1 575421137 GSHXKBPDXMYIJD-GOSISDBHSA-N 367.467 1.952 30 40 FDEB COCCNC(=O)c1cn2c(n1)[C@@H](C)N(C(=O)c1cccc(C#N)c1)CC2 585096570 UBEXDXSPGKANSW-CYBMUJFWSA-N 367.409 1.348 30 40 FDEB N#Cc1ccccc1OCC(=O)NC[C@@H]1CN(Cc2ccccc2)CCO1 23968964 BUCBQCOGTBFAOB-LJQANCHMSA-N 365.433 1.954 30 40 FDEB CC(=O)Nc1nc(C(=O)O[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)cs1 40072818 PSHCEOIQQSKEJO-RFAUZJTJSA-N 352.416 1.701 30 40 FDEB C=C(C)Cn1c(=O)c2c(nc3n2CCN3c2ccc(OC)cc2)n(C)c1=O 12647788 QVFHBWRFSXIZRF-UHFFFAOYSA-N 367.409 1.633 30 40 FDEB C=CCNC(=O)NC(=O)COC(=O)c1ccc(SC)c([N+](=O)[O-])c1 4797320 FHQXDOMAULBOEM-UHFFFAOYSA-N 353.356 1.485 30 40 FDEB N=C1N=C/C(=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S1 111909999 QVMZNLSCGCPONX-MZTWCINRSA-N 353.429 1.185 30 40 FDEB C=CCn1c(C)nnc1SCC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C 12851321 MYDPJBBOINHCEI-UHFFFAOYSA-N 372.454 1.694 30 40 FDEB CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@@H](O)[C@H](OS(C)(=O)=O)C1 33998002 XZBIOECQKNRLEH-MGPQQGTHSA-N 350.433 1.159 30 40 FDEB in-vitro N#Cc1ccc(N2C[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@H]3C2)cn1 1888890242 QRLQQXDLXALKTH-GASCZTMLSA-N 354.435 1.710 30 40 FDEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccn2)o1 102724949 WYFKVWWNYUNPIJ-IBOXJLQUSA-N 355.394 1.966 30 40 FDEB COC(=O)c1ccccc1S(=O)(=O)/N=C(\O)Cc1c(C)noc1C 48460212 BDBNHQISROMNAX-UHFFFAOYSA-N 352.368 1.966 30 40 FDEB C=CCNS(=O)(=O)c1cccc(C(=O)N[C@H]2CCO[C@H](C3CC3)C2)c1 95943389 DQPDGUYLJVZXLG-RDJZCZTQSA-N 364.467 1.838 30 40 FDEB C#CCNC(=O)CN(CC(=O)NCC#C)C1CCC(c2ccccc2)CC1 31466490 FVNGTLCEDSALCA-UHFFFAOYSA-N 365.477 1.514 30 40 FDEB CC1(C)O[C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OS(C)(=O)=O)[C@H]2O1 5665161 YPOXCDUGHSMFKA-KYEXWDHISA-N 372.395 1.065 30 40 FDEB CCOC(=O)/C(=N\Nc1ccccc1Cl)N(C)[C@H]1CCS(=O)(=O)C1 5576779 JFFYBEQHEOZHTD-KEVMXDQOSA-N 373.862 1.747 30 40 FDEB C=CCN1/C(=N/C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 17836596 HTTYIMQAUVHCCW-QPRSIOOTSA-N 366.464 1.348 30 40 FDEB Cn1c(NCC2(N3CCCCC3)CCCCC2)c(C#N)c(=O)n(C)c1=O 40024810 APFLJVKIRCJYJG-UHFFFAOYSA-N 359.474 1.556 30 40 FDEB N#CCCN(C(=O)Cn1cc([N+](=O)[O-])cc(C#N)c1=O)c1ccc(F)cc1 31757824 KXAKAJLAFQBQIK-UHFFFAOYSA-N 369.312 1.714 30 40 FDEB C=CCN1C(=O)/C(=C/c2cc(Cl)cc([N+](=O)[O-])c2O)C(=O)NC1=S 101242064 UGZVIDDNWUNNAQ-WEVVVXLNSA-N 367.770 1.767 30 40 FDEB C=CCn1c(S[C@H](C)C(=O)N2CCNC2=O)nc2ccsc2c1=O 8328836 OIOCBTSPHHPLJW-SECBINFHSA-N 364.452 1.676 30 40 FDEB C#CCOc1ccccc1CN(C)C(=O)NCc1nnc2n1CCCC2 72270137 GEVALQRKUKIEBT-UHFFFAOYSA-N 353.426 1.968 30 40 FDEB CC[P+](c1ccc(N(C)C)cc1)(N1CCOCC1)N1CCOCC1 5931520 YFNDKMTUCYHGFX-UHFFFAOYSA-N 352.439 1.910 30 40 FDEB COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@@H]1c1ccccc1 4784855 SXHIMHBKKQPYGN-HNNXBMFYSA-N 352.390 1.650 30 40 FDEB C=CCN1C(=O)[C@H](CC(=O)NCC(=O)O)S/C1=N/c1ccc(F)cc1 100912533 KBOMMOMIGAYWRO-NWLJZCLZSA-N 365.386 1.534 30 40 FDEB C=CCN(C(=O)CCC(=O)O)[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O 2321607 FODXYACDACSCJX-AWEZNQCLSA-N 360.366 1.207 30 40 FDEB Cc1cccc([C@H]2C3=C(CCCC3=O)Nc3c2c(=O)n(C)c(=O)n3C)c1 4318770 GUYRQUSYFFILIR-HNNXBMFYSA-N 351.406 1.957 30 40 FDEB CC(C)N1CCc2c(C#N)c(NCCN3CCOCC3)n3cnnc3c2C1 20713957 ZJUSQEUAPDBZPR-UHFFFAOYSA-N 369.473 1.112 30 40 FDEB N#C[C@@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@@H]2c1ccc(Br)cc1 55220706 JQMUECXOAWSZJB-MRVWCRGKSA-N 359.183 1.638 30 40 FDEB CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](c2ccc(F)cc2)[C@H]1S(C)(=O)=O 252513898 AQRRGWZVBKEVDR-WOSRLPQWSA-N 357.403 1.799 30 40 FDEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)cc1 101305821 PQWOFNAKUMAZCS-PUSDIMDNSA-N 354.453 1.243 30 40 FDEB C=CCN(Cc1ccc(Cl)s1)C(=O)c1cn(CC(=O)N(C)C)nn1 56969483 RTWMXMMACUMACE-UHFFFAOYSA-N 367.862 1.910 30 40 FDEB CC(C)=C1[C@H]2CC[C@H]1[C@@H](COS(C)(=O)=O)[C@H]2COS(C)(=O)=O 104068263 AIUKOLNWMVFTSZ-ZDEQEGDKSA-N 352.474 1.547 30 40 FDEB C/C(C[C@@H](C[N+](=O)[O-])c1ccccc1)=N\c1nnc(S(N)(=O)=O)s1 100090719 ALHKUPZWHAVIBW-ZRRZQRFHSA-N 369.428 1.729 30 40 FDEB Cn1ncc2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)ncnc21 11676676 KUSOZZBLCFWZOW-UHFFFAOYSA-N 369.366 1.874 30 40 FDEB COc1ccc(CN(C)C(=O)Cn2nc(C)c(C)c(C#N)c2=O)cc1F 39983724 RPEJWFXNVOKMBH-UHFFFAOYSA-N 358.373 1.538 30 40 FDEB COC(=O)C1=CN2[C@H](C(N)=O)[C@H](c3ccsc3)[C@](C#N)(C(C)=O)[C@H]2C=C1 5632194 MBSPECAYKHHJGN-LDDOYCOJSA-N 371.418 1.095 30 40 FDEB C=CCN1C(=O)C(=O)N(Cc2cc(Cl)c3c(c2)OCCCO3)C1=O 7188640 GPMQJWZLVIINPE-UHFFFAOYSA-N 350.758 1.978 30 40 FDEB C=CCNC(=O)CN1CCN(Cc2cc(-c3ccc(OC)cc3)no2)CC1 95946930 YFCZHNYLAQFOHV-UHFFFAOYSA-N 370.453 1.770 30 40 FDEB N#C[C@@]1(CO)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccccc1 218152994 XCNFGRPRIJTOIM-FGTMMUONSA-N 357.387 1.857 30 40 FDEB CN([C@@H]1CCN(c2ccc(C#N)cn2)C1)S(=O)(=O)Cc1ccccc1 1888870144 FXRRIMXVIQQGDX-QGZVFWFLSA-N 356.451 1.994 30 40 FDEB COc1cc(/C=N/OCC(=O)NC[C@@H]2CCCO2)ccc1OC(F)F 3320110 PJFYLNPEFWJKOO-WUWVFJBVSA-N 358.341 1.942 30 40 FDEB C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccc(OC(C)C)cc2C)C1=O 58244545 NQYKQBYWVVHREY-UHFFFAOYSA-N 359.382 1.698 30 40 FDEB O=C1CCc2cc(S(=O)(=O)/N=C(\O)c3ccc4c(c3)OCO4)ccc2N1 48642555 LZSKIGFCTIXAOV-UHFFFAOYSA-N 374.374 1.994 30 40 FDEB CCCCn1c(N/N=C(\C)c2ccc(O)cc2)nc2c1c(=O)[nH]c(=O)n2C 5196190 HBHFGDGIOINHGB-SRZZPIQSSA-N 370.413 1.765 30 40 FDEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1)C1CC1 5325322 JRTSOKZCUWIMHT-OVJMFRMASA-N 354.428 1.837 30 40 FDEB N#Cc1ccc(OCC(=O)OCC(=O)NC(=O)Cc2ccccc2)cc1 7783630 KNQPWVCHHZDMAF-UHFFFAOYSA-N 352.346 1.366 30 40 FDEB Cn1ccc(NCCNC(=O)C2CCN(c3ccc(C#N)cc3F)CC2)n1 516870298 XHOXDOIFEBNGTB-UHFFFAOYSA-N 370.432 1.876 30 40 FDEB CC(C)=NN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)cc1 575423436 FFEISYZKHFPVFQ-GFCCVEGCSA-N 364.876 1.914 30 40 FDEB COC(=O)c1ccc(C(=O)NS(=O)(=O)Cc2ccccc2C#N)cc1 42306238 ZPAPCGFCRCKHLQ-UHFFFAOYSA-N 358.375 1.605 30 40 FDEB C=CCN1C(=O)C(=O)N(CC(=O)c2cc(C)n(-c3cc(C)on3)c2C)C1=O 9365726 SPIQJPZMJCKBKB-UHFFFAOYSA-N 370.365 1.550 30 40 FDEB C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/CO)C[C@@H](OC(=O)C(C)C)[C@@H]12 102868909 IAKJNLGPQQXWAV-CNZYAOQISA-N 350.411 1.673 30 40 FDEB biogenic,in-vitro CN(C(=O)CON=C1CCN(C(=O)[C@H]2CCCO2)CC1)c1ccccc1 48341451 IEPDBGBNWVSBFG-QGZVFWFLSA-N 359.426 1.823 30 40 FDEB CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@@]3(CO3)[C@@]2(C)[C@H]2OC(C)=N[C@]12O 5648833 VPAFCFZXLOFBST-RHSUQVCWSA-N 363.410 1.338 30 40 FDEB COc1ccc(/C=N/N=C(/N)c2nc3ccccc3[n+]([O-])c2N)cc1OC 16227144 CFSHDFOSKHXFRY-UFFVCSGVSA-N 366.381 1.207 30 40 FDEB N#Cc1nccnc1O[C@@H]1CCN(C(=O)[C@H]2Cc3ccccc3CO2)C1 225803307 MVJOSAVJYBUMAQ-NVXWUHKLSA-N 350.378 1.469 30 40 FDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1 5267461 MMCNRIZZJMJDFY-PSVJWRSCSA-N 353.469 1.374 30 40 FDEB C=CCN1/C(=N/C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 5323593 HTTYIMQAUVHCCW-XJFZTKQQSA-N 366.464 1.348 30 40 FDEB C=CCNC(=S)N/N=C/c1ccc(OC)c(Cn2cc([N+](=O)[O-])cn2)c1 2224466 BSAOWQDRMYYMDT-QGMBQPNBSA-N 374.426 1.832 30 40 FDEB N#C[C@H]1C(=O)N=C(N2CCN(c3ccccn3)CC2)NC12CCCCCC2 10385642 PTMIDTNVYQRTPB-INIZCTEOSA-N 366.469 1.922 30 40 FDEB CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1ccc(S(C)(=O)=O)cc1 3552899 NWVSZFFFJWMTOG-INIZCTEOSA-N 352.412 1.301 30 40 FDEB CCCCn1c(=O)[nH]c(O)c(C(=O)/C=C/c2ccc(OC)cc2OC)c1=O 9359940 MHFLPJHMCYVCFH-VQHVLOKHSA-N 374.393 1.956 30 40 FDEB COC(=O)c1ccncc1C(=O)OCC(=O)N(CC#N)c1ccccc1 83897509 SRHOSYVHJXLLEB-UHFFFAOYSA-N 353.334 1.582 30 40 FDEB N#Cc1cccnc1N1CCN(C(=O)Cc2ccccc2C(=O)O)CC1 71285651 FUXKIADAEKZRAX-UHFFFAOYSA-N 350.378 1.543 30 40 FDEB O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1O)[C@@H]1C[C@H]31 222251100 SKYKGDXCMYRMOX-RUXXGYTKSA-N 353.334 1.687 30 40 FDEB COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]45)[C@H]3C2=O)cc1[N+](=O)[O-] 222369118 HGPVHPLBJKBCKV-FRAQAEJJSA-N 367.361 1.990 30 40 FDEB C=CCNS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 225773132 HUSLBLRHOKXECD-UHFFFAOYSA-N 358.832 1.908 30 40 FDEB C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N[C@@H]1CCCC[C@@H]1C#N 598075806 DSGZWZIKPUIFMI-OUCADQQQSA-N 353.419 1.691 30 40 FDEB C=CCN1C(=O)[C@]2(N[C@@H](CC(C)C)[C@H]3C(=O)N(C)C(=O)[C@H]32)c2ccccc21 85699392 QIDWEBHGJLGEGZ-CCFTVXDOSA-N 367.449 1.663 30 40 FDEB O=S(=O)(N=C1NCN(Cc2ccccc2Cl)CN1)c1ccccc1 22607932 VIHYNXLDEXMKIU-UHFFFAOYSA-N 364.858 1.995 30 40 FDEB Cn1c(=O)c2nc(Br)n(Cc3ccccc3C#N)c2n(C)c1=O 18470708 MFGKIAXFVFIKHS-UHFFFAOYSA-N 374.198 1.116 30 40 FDEB CCOC1(OCC)N(C)c2ccccc2[C@]12C(C#N)(C#N)[C@@]2(C#N)C(N)=O 35325264 DQHQOBXMOPGEKR-QZTJIDSGSA-N 365.393 1.143 30 40 FDEB C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1C 9576822 OWNBADKNKPICHS-WGXKIONASA-N 354.453 1.181 30 40 FDEB CC(=O)c1ccc(S(=O)(=O)N2CCN(C[C@H](C#N)CCC#N)CC2)cc1 12795465 PYIPDIVJJKFSRM-INIZCTEOSA-N 374.466 1.639 30 40 FDEB C=CC/N=C(/S)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 13637306 RVJPBYNWUGWALC-UHFFFAOYSA-N 371.484 1.600 30 40 FDEB CC(C)[C@@](C)(C#N)NC(=O)CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O 5679817 NNRPGNAVSQPIRZ-QZTJIDSGSA-N 374.466 1.886 30 40 FDEB C=CCn1c(N/N=C(\C)c2ccc(O)cc2)nc2c1c(=O)n(C)c(=O)n2C 4812682 ZNSQVQZTAXWNGZ-RGVLZGJSSA-N 368.397 1.161 30 40 FDEB CN(CCC#N)C(=O)COC(=O)COc1ccc(F)cc1Br 6909731 JZTDZTBVVBCYHR-UHFFFAOYSA-N 373.178 1.882 30 40 FDEB C=CCN1C(SCCc2ccc(OC)cc2)=N[C@H]2CS(=O)(=O)C[C@@H]21 9304470 KMEGVFHQKGRZEG-HOTGVXAUSA-N 366.508 1.994 30 40 FDEB COc1ccc(-c2ccc(C#N)c(SCC(=O)NCC(=O)O)n2)cc1 8382666 QDYZNLRMUOKDAI-UHFFFAOYSA-N 357.391 1.922 30 40 FDEB Cc1cc(C)nc(N/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)n1 8301475 JJNHAEBKNDQXJY-UDWIEESQSA-N 369.425 1.777 30 40 FDEB COc1ccc(N2Cc3nn(Cc4ccc(C#N)cc4)c(=O)n3C2=O)cc1 1547200933 BXLQSQVQGVJOQI-UHFFFAOYSA-N 361.361 1.962 30 40 FDEB COc1cc(/C=N/n2nnnc2N)cc(Br)c1OC(C)C 1143664 VTICZRKYDGUWQX-GIDUJCDVSA-N 355.196 1.696 30 40 FDEB CC(C)N1CCN(CC#CCOC2CCN(c3ncccn3)CC2)CC1 1889082693 IGNKKAUOIZQKTI-UHFFFAOYSA-N 357.502 1.491 30 40 FDEB COc1ccc(C)cc1N1/C(=N/C(C)=O)S[C@@H]2CS(=O)(=O)C[C@@H]21 5488436 FYIACTOMVWBYFA-NCJNIDAQSA-N 354.453 1.625 30 40 FDEB COC(=O)CN1C(=O)N/C(=C/c2ccc(-c3ccccc3C#N)o2)C1=O 408547892 AODICVZXSYRGMA-RIYZIHGNSA-N 351.318 1.884 30 40 FDEB Cc1cc(S(N)(=O)=O)cc(NC(=O)COc2ccccc2C#N)c1C 8010603 PYNDWVANTSFZFD-UHFFFAOYSA-N 359.407 1.840 30 40 FDEB CNCCCc1n[nH]c(NC(=O)c2cc(-c3ccn(C)c3)[nH]n2)c1C#N 514738812 KHSCHJBNFYVLMM-UHFFFAOYSA-N 352.402 1.414 30 40 FDEB C=CCN1C(=O)[C@@H]2[C@H](CC(C)C)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 15972728 UODRRSHNGLIZDL-QOIOWGMHSA-N 353.422 1.639 30 40 FDEB N#CCc1ccc(OC[C@H](O)CN2C(=O)C[C@]3(CCSC3)C2=O)cc1 58209133 XEMXVXGQTDDZPT-KDOFPFPSSA-N 360.435 1.375 30 40 FDEB NC(=S)/C(=N/Nc1ccccc1C(F)(F)F)C(=O)N1CCOCC1 4476670 WZZNPENYWWDUGJ-JAIQZWGSSA-N 360.361 1.618 30 40 FDEB C[C@@H](C(=O)Nc1ccccc1C#N)N1CCC(C(=O)N2CCOCC2)CC1 7985805 OBIDQGAHXMJQOZ-HNNXBMFYSA-N 370.453 1.456 30 40 FDEB N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@H]1C[C@H]2CC[C@H]1C2 245228903 INKMQMNENJIZJV-XBBWRBSUSA-N 353.469 1.186 30 40 FDEB CCN=c1ccnc(N2CCN(c3nc4c(cc3C#N)CCCC4)CC2)[nH]1 1888876104 NILRWPCEVGRICD-UHFFFAOYSA-N 363.469 1.802 30 40 FDEB O=C(C1=C(O)C(=O)N(CCNCCO)[C@H]1c1cccnc1)c1ccccc1 19972720 BYPQKOFOSXOGBE-KRWDZBQOSA-N 367.405 1.242 30 40 FDEB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 408875178 GTHUMSUBKZZYKX-LQJMXCFYSA-N 356.294 1.644 30 40 FDEB CCOC(=O)C1=CNc2c(C#N)cnn2[C@]12C(=O)Oc1ccc(OC)cc12 5496783 WTYOOWPVGLURCT-SFHVURJKSA-N 366.333 1.298 30 40 FDEB C=CCNC(=O)COc1ccc(S(=O)(=O)NCC(C)C)cc1Cl 6326620 XGHVDIYNDWCBKP-UHFFFAOYSA-N 360.863 1.955 30 40 FDEB C=CCN1C(=O)[C@]2(SC(NC(C)=O)=NN2C(C)=O)c2cc(C)ccc21 8843723 QXMHJMVZBZBYHX-QGZVFWFLSA-N 358.423 1.683 30 40 FDEB C=C(C)Cn1c(N/N=C/c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 4808632 UTRAKOZESLCKGG-VXLYETTFSA-N 352.398 1.456 30 40 FDEB Cn1c(=O)n(C)c2cc(/C=N/NC(=S)NCc3ccccc3)ccc21 8855160 HSKAJXCGWJKRSC-UDWIEESQSA-N 353.451 1.875 30 40 FDEB aggregator N#Cc1nccnc1O[C@@H]1CCN(C(=O)c2ccc(Cn3ccnc3)cc2)C1 225798136 OLIMCPNNWDWYCT-QGZVFWFLSA-N 374.404 1.887 30 40 FDEB N#Cc1cccc(N[C@H]2CO[C@]3(CCCN(C(=O)c4ccno4)C3)C2)n1 96223058 BGENKMMVJJWTRE-RDTXWAMCSA-N 353.382 1.817 30 40 FDEB COCCN1C(=O)CN(C2CCN(C(=O)c3cccc(C#N)c3)CC2)C1=O 824411958 OXLLGPVMAICWKB-UHFFFAOYSA-N 370.409 1.073 30 40 FDEB CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 16741063 RHFYSGAMOHVKMT-HJPHCXOUSA-N 352.481 1.736 30 40 FDEB O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1cccnc1)c1ccccc1 6445938 CXFKXJZWZQNUKM-QGZVFWFLSA-N 368.389 1.669 30 40 FDEB N#Cc1cccc(NC(=O)CCNC2=NS(=O)(=O)c3ccccc32)c1 8114814 AENYOAPNHACIAK-UHFFFAOYSA-N 354.391 1.626 30 40 FDEB C=CCN1C(=O)C(=O)N(CC(=O)Nc2nc3ccc(OC)cc3s2)C1=O 57476317 ZFDKOIXIZVEVAN-UHFFFAOYSA-N 374.378 1.220 30 40 FDEB N#CCC[C@@H](C#N)CN1CCC(NS(=O)(=O)c2cccs2)CC1 12895514 AMFISPJJGQEUME-ZDUSSCGKSA-N 352.485 1.934 30 40 FDEB CN(CC(=O)NCCc1ccccc1)S(=O)(=O)Cc1ccccc1C#N 12931632 SPJUZBVDTQPSSS-UHFFFAOYSA-N 371.462 1.679 30 40 FDEB C=CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc2cccnc12 172202116 NVGDVZJUPQVBEZ-CQSZACIVSA-N 366.464 1.599 30 40 FDEB 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(O)c([N+](=O)[O-])c1 409033322 KZWOJTDTMFOYFB-RGUXRJHKSA-N 353.334 1.687 30 40 FDEB C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@H]1c1cccnc1 251159117 MUDMWVMZEZNXFP-CLWJZODNSA-N 373.405 1.580 30 40 FDEB Cc1ccc(S(=O)(=O)O[C@H]2[C@@H]3OC[C@@H](O3)[C@@H]3OC(C)(C)O[C@H]32)cc1 616583203 ZRGAFSDLQODLRO-XLWJZTARSA-N 356.396 1.344 30 40 FDEB CN1C[C@@H](c2ccccc2)[C@@]2(CN(C(=O)C3(C#N)CCCC3)CCO2)C1=O 1565548847 KVXDEKWDFUZZCI-UWJYYQICSA-N 367.449 1.924 30 40 FDEB CCC[C@@H]1[C@H](c2ccc(OC)cc2)C(C#N)(C#N)[C@]2(C#N)C[C@]1(O)NC2=O 100713372 YLKIZWGGFIUOGY-NDUPCHFUSA-N 364.405 1.961 30 40 FDEB C=CCN1/C(=N\C(=O)Cc2ccc(C)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21 32501488 LBCIRFZZIAABSV-NHYXNVPJSA-N 364.492 1.821 30 40 FDEB Cn1cc(CN2CCO[C@@]3(CCCN(c4cccc(C#N)n4)C3)C2)cn1 96226429 WVBPOGMEJQQBMO-IBGZPJMESA-N 352.442 1.558 30 40 FDEB C=CCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccccc2)n(C)c1=O 4249195 VQIXHLPJFRDSJW-CYBMUJFWSA-N 351.410 1.871 30 40 FDEB C=CCc1cc(CNC(=O)CCN2C(=O)CCC2=O)cc(OC)c1OC 50527030 FDMBALQIWGEABJ-UHFFFAOYSA-N 360.410 1.588 30 40 FDEB COc1ccc2[nH]c3c(=O)n(/N=C/c4ccc(O)cc4O)c(=O)[nH]c3c2c1 13570436 ZTVWUJQGKJAYNH-UFWORHAWSA-N 366.333 1.473 30 40 FDEB COc1ccc(N2/C(=N/C(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 5306816 JHYWYBHVLPOSFT-OVJMFRMASA-N 365.436 1.210 30 40 FDEB CN1/C(=N/C(=O)Cc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 9530524 GRLJUKYMUZBGBR-LQTLPLJTSA-N 358.872 1.609 30 40 FDEB N#Cc1nccnc1O[C@@H]1CCN(C(=O)Cc2ccc3c(c2)OCO3)C1 225801779 WXMYVHCBXUDMBM-CYBMUJFWSA-N 352.350 1.299 30 40 FDEB COC(=O)c1ccc(N/N=C/c2ccc(OCC(N)=O)c(OC)c2)cc1 5661196 HSFSXJOYBKMYFY-KEBDBYFISA-N 357.366 1.792 30 40 FDEB Cc1nc(N2CCOCC2)cc(N2CCN(c3cc(C#N)ccn3)CC2)n1 1888849976 ZXDZUKAMCOUMFP-UHFFFAOYSA-N 365.441 1.215 30 40 FDEB CN1C[C@@H](c2ccccc2)[C@]2(CN(C(=O)C3(C#N)CCCC3)CCO2)C1=O 1565548845 KVXDEKWDFUZZCI-LAUBAEHRSA-N 367.449 1.924 30 40 FDEB Cc1cccc(NC(=O)CN2C(=O)/C(=N\NCCO)c3ccccc32)c1 100146490 UKMWIQNOBPJFIJ-PYCFMQQDSA-N 352.394 1.266 30 40 FDEB C=C(C)CN(CC)C(=O)COC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C 32860303 UZNNTBGWQHVSHY-UHFFFAOYSA-N 359.426 1.764 30 40 FDEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F 101306229 KAWTYVSCCSGSEX-DDGKQPTKSA-N 358.416 1.074 30 40 FDEB CC(C)[C@@](C)(C#N)NC(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O 10025814 SPVORCQFHLNOMQ-WOJBJXKFSA-N 368.437 1.824 30 40 FDEB CN(Cc1ccc2c(c1)OCCO2)C(=O)NCCNc1ncccc1C#N 47114472 CGXTVIOYTDATRX-UHFFFAOYSA-N 367.409 1.978 30 40 FDEB N#Cc1ccsc1NC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O 14065900 KIJJMUSDNUOMPC-GOSISDBHSA-N 366.402 1.952 30 40 FDEB COC(=O)/C=C1\S/C(=N\c2nc[nH]c2C(N)=O)N(c2ccccc2)C1=O 4817897 ZVIWYHWWYAIZFY-USMUQKMQSA-N 371.378 1.333 30 40 FDEB COc1ccc(CN2CNC(=NS(=O)(=O)c3ccccc3)NC2)cc1 19959232 XJSMWDQMIISJGM-UHFFFAOYSA-N 360.439 1.350 30 40 FDEB C[C@@H]1S/C(=N/N=C2\C(=O)Nc3ccc(Br)cc32)NC1=O 32597959 ZJQSOPBAJLRRBT-YFKPBYRVSA-N 353.201 1.713 30 40 FDEB CC(C)c1nc2n(n1)C[C@H](/N=C(/O)[C@H]1COCCN1CC(F)F)CC2 329392385 UDLUYCBOBGCHKN-VXGBXAGGSA-N 357.405 1.639 30 40 FDEB CCOC[C@H]1CN(C(=O)Nc2cnn(-c3ncccc3C#N)c2)CCO1 529061240 GTMKIVKMYRLULG-OAHLLOKOSA-N 356.386 1.408 30 40 FDEB C=CCO[C@H](C)C(=O)N[C@@]12CCC[C@@H]1N(C(=O)c1csc(O)n1)CC2 1775990901 ICBSOKYIDDOHEU-BTJLNZGRSA-N 365.455 1.693 30 40 FDEB C=CCO[C@@H](C)C(=O)Nc1nnc(NS(=O)(=O)c2ccccc2)s1 58367469 HYGDEPYUEVSNTE-JTQLQIEISA-N 368.440 1.869 30 40 FDEB CCN1CCN(CC#CCOC2CCN(c3ccc(C#N)cn3)CC2)CC1 1889102315 IOEZJXNKLNGBHE-UHFFFAOYSA-N 367.497 1.580 30 40 FDEB 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@@]1(O)C(=O)CO 33985810 WNYLPFCKNQAAMB-JMDSDPCGSA-N 374.477 1.804 30 40 FDEB N#Cc1ccccc1NC(=O)COC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O 102190099 BVMYGJLPATXSFV-ZIAGYGMSSA-N 369.377 1.215 30 40 FDEB Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccnc1 102742539 ZXEQHZDPLZNAQQ-UYTDBDHRSA-N 369.425 1.405 30 40 FDEB CC[C@H]1CN(S(=O)(=O)c2ccc(F)c(C#N)c2)CCN1C[C@H](C)O 108127656 TUWACNRVRFQSEM-JSGCOSHPSA-N 355.435 1.163 30 40 FDEB COC(=O)/C(=N/O)[C@H](C(=O)C=C(C)C)C(=O)C(=O)Nc1ccccc1C 104291758 KMLZUNUPNDWMJH-SPPQWUQUSA-N 360.366 1.657 30 40 FDEB COc1cccc(N2/C(=N\C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 101313451 NFMPKKMNCOIMIE-OVZRNVPMSA-N 366.464 1.707 30 40 FDEB COc1cccc(N2/C(=N\C(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@H]32)c1 101313497 XIUIXJYRWHLOGJ-BLCHQYFCSA-N 365.436 1.210 30 40 FDEB CCOC(=O)C[N+]1(C[C@H](O)CO[C@@H]2C[C@@H](C)CC(C)(C)C2)CCOCC1 15906200 VGYXNZBNQHHMPC-FGTMMUONSA-N 372.526 1.989 30 40 FDEB C=CCn1c(=O)c2c(nc(N/N=C(\C)c3ccc(O)cc3)n2C)n(C)c1=O 56968141 SJAKFPUPCKMUHB-RGVLZGJSSA-N 368.397 1.161 30 40 FDEB N#Cc1ccccc1S(=O)(=O)N1CCC(COc2ncccn2)CC1 1775969335 LYGPHYQMTPOUEV-UHFFFAOYSA-N 358.423 1.828 30 40 FDEB N#Cc1cccc(C(=O)N2CC3(CC[C@H](CN4CCCC4=O)CO3)C2)c1 575403571 HFGYMPRTIQFLDD-MRXNPFEDSA-N 353.422 1.802 30 40 FDEB C[C@@](C#N)(NC(=O)CNc1ccccc1C(=O)N1CCC[C@@H](O)C1)C1CC1 59258318 NWCXUAULFUSTRS-QRWLVFNGSA-N 370.453 1.504 30 40 FDEB COc1cc(/C=N/NC(N)=S)cc(I)c1O 13746990 VDJMVTZBFIQJAN-UUILKARUSA-N 351.169 1.173 30 40 FDEB N/C(C/C(N)=N/Nc1ccccc1[N+](=O)[O-])=N\Nc1ccccc1[N+](=O)[O-] 16450229 CUVRZJHNQJDXDF-UHFFFAOYSA-N 372.345 1.962 30 40 FDEB N#C[C@@H](C(=O)NCc1ccccc1)C(=O)[C@H]1CC(=O)N(C2CCCC2)C1 103503601 FKSNXRQIYLIGHX-DOTOQJQBSA-N 353.422 1.803 30 40 FDEB C=C1C(=O)O[C@@H]2C[C@]3(C)OC(=CC3=O)/C(C)=C/[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@H]12 104227212 IJGHTANSNPLNNN-JZMDMNCLSA-N 374.389 1.765 30 40 FDEB Cn1cc(C#N)c(=O)n(C[C@H](O)c2ccc(OC(F)(F)F)cc2)c1=O 58282690 FNECAXQXVLDQDT-LBPRGKRZSA-N 355.272 1.051 30 40 FDEB CCn1cc(C#N)c(=O)n(Cc2nc(-c3ccccc3Cl)no2)c1=O 10854473 OIDIQHPXBCTNOE-UHFFFAOYSA-N 357.757 1.653 30 40 FDEB CN(CC(=O)[C@H](C#N)C(=O)Nc1ccccn1)S(=O)(=O)c1ccccc1 103613703 GJMVDMDBUDLDOX-AWEZNQCLSA-N 372.406 1.050 30 40 FDEB Cc1nc(N2CCCC2)cc(N2CCN(c3nccnc3C#N)CC2)n1 1166915274 FJCOGWJUFVTNIC-UHFFFAOYSA-N 350.430 1.374 30 40 FDEB N#Cc1c[nH]nc1NC(=O)C(=O)NCCc1c[nH]c2ccc(Cl)cc12 12323205 LWLIRWUQXJDMKP-UHFFFAOYSA-N 356.773 1.713 30 40 FDEB O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 101310851 FPBUTPVYOILURQ-RNZSINEYSA-N 368.436 1.153 30 40 FDEB COc1ccc(/C=N/OCc2nc3c4cnn(C)c4ncn3n2)cc1OC 5047416 MXHSHNSTLGMJQH-IFRROFPPSA-N 367.369 1.579 30 40 FDEB N#CC1(NC(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)CCCCC1 7019417 RMDMTEQTQRDFNE-HXUWFJFHSA-N 366.421 1.723 30 40 FDEB COc1ccccc1NC(=O)CN(C)S(=O)(=O)Cc1ccc(C#N)cc1 8919941 NBJSMXLYECUKAO-UHFFFAOYSA-N 373.434 1.967 30 40 FDEB CC(C)[C@H](N)C(=O)N[C@H](/C(O)=N/S(=O)(=O)c1ccc(N)cc1)C(C)C 31769662 HVIIIZLDYUDMFW-KBPBESRZSA-N 370.475 1.038 30 40 FDEB N#Cc1ccccc1OC[C@@H](O)CNCc1n[nH]cc1Br 600722054 ORAXZVQSPGFEKL-NSHDSACASA-N 351.204 1.573 30 40 FDEB N#Cc1nccnc1O[C@H]1CCN(S(=O)(=O)CCC(F)(F)F)C1 225805611 HNZKZIBHZFCDGD-VIFPVBQESA-N 350.322 1.084 30 40 FDEB CCc1nnc2ccc(N3C[C@@H]4CN(c5cc(C#N)ccn5)C[C@H]4C3)nn12 1888897766 HPTOCIKALBIOSV-HUUCEWRRSA-N 360.425 1.526 30 40 FDEB CCn1nc(N2CCN(c3nc4c(cc3C#N)CCC4)CC2)ccc1=O 2298029622 IGZFZAQFAGQKOF-UHFFFAOYSA-N 350.426 1.345 30 40 FDEB C=CCN1C(=O)C(=O)N(CC(=O)N(C)Cc2c(F)cccc2Cl)C1=O 41293400 CLAOQNKIUHYJCG-UHFFFAOYSA-N 367.764 1.414 30 40 FDEB C=CCNC(=O)NC(=O)CN1CCC[C@@H]1C(=O)Nc1ccc(OC)cc1 52714587 MRGLVNQBLUZTQY-OAHLLOKOSA-N 360.414 1.110 30 40 FDEB N#Cc1ccc2ncc(CN3CCCC[C@H]3C(=O)N3CCOCC3)n2c1 93014341 AXAOLSXCSFTJRX-KRWDZBQOSA-N 353.426 1.419 30 40 FDEB O=C(C[C@@H]1NC(N/N=C/c2ccc(O)cc2)=NC1=O)Nc1ccccc1 71287873 KFHKPXADMRSLSH-BKQORJHRSA-N 351.366 1.199 30 40 FDEB COc1ccc(S(=O)(=O)/N=C(\O)[C@H](C)NC(=O)c2ccco2)cc1 48583162 ASPLOKAJSOSQFO-JTQLQIEISA-N 352.368 1.752 30 40 FDEB C=CCn1c(SCC(=O)NC[C@H]2CCCO2)nnc1-c1cccnc1 9114741 JSMUWAHDUQZUIM-CQSZACIVSA-N 359.455 1.913 30 40 FDEB C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccncc1 4193783 DOOJHHKNARHTJW-AWEZNQCLSA-N 368.393 1.040 30 40 FDEB C=CCN1C(=O)[C@@]2(SC(NC(C)=O)=NN2C(C)=O)c2cccc(C)c21 8843744 NRJZVYDDSFQKGJ-KRWDZBQOSA-N 358.423 1.683 30 40 FDEB Cc1n[nH]c(C)c1CCC(=O)N1CCC[C@H](Oc2nccnc2C#N)C1 225487648 XMXUHNUPILWXQH-AWEZNQCLSA-N 354.414 1.691 30 40 FDEB Cn1nc(C/C(O)=N/c2nc([C@H]3CCCO3)n[nH]2)c2ccccc2c1=O 95478578 IMWNXFHYVTVSIO-CYBMUJFWSA-N 354.370 1.734 30 40 FDEB O=C1CN(c2cccc(Cl)c2)C(=O)CN1/N=C/c1ccc(O)c(O)c1 1611046 HPNBUCUELSGMKA-UFWORHAWSA-N 359.769 1.961 30 40 FDEB CC/C(C)=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(C)cc1 4550416 MOCAUUULGNHNLG-MTJSOVHGSA-N 354.414 1.978 30 40 FDEB CN(C)c1nc(N/N=C/c2c[nH]c3ccccc23)nc(N2CCOCC2)n1 4402299 AJODDJWYFKCOGH-UDWIEESQSA-N 366.429 1.702 30 40 FDEB COc1cccc2c(C)nc(N=C3NCN(C[C@@H]4CCCO4)CN3)nc12 19326391 DVHGTGMKQJICLZ-ZDUSSCGKSA-N 356.430 1.523 30 40 FDEB CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)N(C)c1ccccc12 989156 UJSKLQLSJMAKRZ-FQEVSTJZSA-N 368.389 1.672 30 40 FDEB C=CCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 4184029 MAYPDZDPFOBZJI-UHFFFAOYSA-N 358.485 1.572 30 40 FDEB COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@H]2c3ccccc3[C@H]1[C@@]2(C#N)C(=O)OC 100644194 UBGCZCPWHWFJNO-BPATVMIZSA-N 371.345 1.338 30 40 FDEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 101314289 CZDQARVTKZZWIP-BLCHQYFCSA-N 372.443 1.069 30 40 FDEB C=CCNc1nnc(SCC(=O)Nc2nc(OC)cc(OC)n2)s1 11285268 WMSFNPOZDUJUDY-UHFFFAOYSA-N 368.444 1.674 30 40 FDEB CCOc1ccccc1N1/C(=N/C(C)=O)S[C@@H]2CS(=O)(=O)C[C@@H]21 11907238 AVTGQZNKFOOOSK-NCJNIDAQSA-N 354.453 1.707 30 40 FDEB COc1ccc(N2/C(=N/C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 5205389 RWXCQBJCPMJCAN-HJPHCXOUSA-N 366.464 1.707 30 40 FDEB CN(CC(=O)Oc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(C#N)cc1 24264768 BISSLCLJEFTQJM-UHFFFAOYSA-N 374.374 1.513 30 40 FDEB C=CCn1c(O)nc(O)c([C@@H]2NCCc3cc(OC)c(OC)cc32)c1=O 8770424 ZKUFCGBIWZWDIS-OAHLLOKOSA-N 359.382 1.093 30 40 FDEB biogenic COc1cccc(NC(=O)C[C@@H](CN2CCN(CCC#N)CC2)C(=O)O)c1 61721271 KTSYFIFZJQOLBC-HNNXBMFYSA-N 374.441 1.256 30 40 FDEB Cc1nc([C@@H]2CN(/C(O)=N/[C@@H]3CCN(c4ccccn4)C3)CCO2)no1 329351070 TZXPDNXZKLJMES-KGLIPLIRSA-N 358.402 1.339 30 40 FDEB O=C([C@@H]1CC=CC[C@@H]1/C(O)=N/Cc1nc(CO)cs1)N1CCOCC1 329495454 ISAVXBFBUASHKV-UONOGXRCSA-N 365.455 1.533 30 40 FDEB C=C1C(=O)[C@@]23C[C@H]1C[C@@H](O)[C@H]2[C@]12CO[C@@H]4OC[C@](C)(CC[C@@H]1OC3=O)[C@@H]42 1772820131 VITOUEAQSWAQLD-HWWBFMMDSA-N 360.406 1.213 30 40 FDEB biogenic N=C(N/N=C\c1ccc(O)cc1O)C(=N)N/N=C/c1ccc(O)cc1O 8616616 GBBUIPFFKHPSSL-NORIJPHCSA-N 356.342 1.011 30 40 FDEB O=C1C(=O)N(CCOCCO)[C@H](c2ccccn2)/C1=C(\O)c1ccco1 102580272 ZFYULZBETWGPDO-DPEHCCBOSA-N 358.350 1.105 30 40 FDEB C=CCn1c(=O)[nH]c(=O)c2c(N)c(C(=O)c3ccc(OC)cc3)sc21 3329025 BJIVMYVVUXODTD-UHFFFAOYSA-N 357.391 1.759 30 40 FDEB CCc1nc(N2C[C@H]3CN(c4nccc(C#N)n4)C[C@@H]3C2)nc(O)c1F 1888859962 CVCLKZFHPVEFDU-GHMZBOCLSA-N 355.377 1.118 30 40 FDEB Cc1nc(CN2CCC(OCC#CCN3CCN(C)CC3)CC2)cs1 1889077224 OUHYXJDPWQNRRO-UHFFFAOYSA-N 362.543 1.683 30 40 FDEB N#CC1(C(=O)N2CCc3ncnc(N4CCOCC4)c3CC2)CCCC1 1565545157 WTBJVFUHDUMLAY-UHFFFAOYSA-N 355.442 1.324 30 40 FDEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@@H]2c1ccc([N+](=O)[O-])o1 4549169 GONFSRLXWBVSEF-GFCCVEGCSA-N 372.337 1.765 30 40 FDEB Cc1ccc(S(=O)(=O)N2CCC[C@@H](/C(O)=N/c3ncn[nH]3)C2)s1 23140916 QJRWRTNQHOZDPA-SNVBAGLBSA-N 355.445 1.864 30 40 FDEB COc1ccccc1N1CCN(c2nc(N)c(C#N)c(CC#N)c2C#N)CC1 12580746 OLXFMPSIRQJENS-UHFFFAOYSA-N 373.420 1.808 30 40 FDEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F 101306225 KAWTYVSCCSGSEX-UWLOGMJLSA-N 358.416 1.074 30 40 FDEB O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1)C1CC1 101314212 IOHMKOAQXSLQSY-QJGXAYKQSA-N 368.455 1.833 30 40 FDEB C=CCn1c2c(c(=O)[nH]c1=O)[C@@H](c1cccc(C)c1)C1=C(COC1=O)N2 4496006 SINZPBKUPVOIMR-ZDUSSCGKSA-N 351.362 1.399 30 40 FDEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc([N+](=O)[O-])c1O 409183661 TZWBIBJLBXUDPU-OOPNFTMISA-N 371.349 1.840 30 40 FDEB CC(C)Cn1c(N/N=C/c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 12559307 MDAZISNMEKVYKQ-VXLYETTFSA-N 354.414 1.536 30 40 FDEB C#CCN(CC(=O)NC(=O)NCC(F)(F)F)[C@H]1CCc2ccccc21 52845873 YZTKCLAZIBADEW-AWEZNQCLSA-N 353.344 1.997 30 40 FDEB CC(C)=C1[C@@H]2CC[C@@H]1[C@@H](COS(C)(=O)=O)[C@H]2COS(C)(=O)=O 104068255 AIUKOLNWMVFTSZ-LPWJVIDDSA-N 352.474 1.547 30 40 FDEB O=C1N/C(=N/N=C2\NC(=O)[C@H](CC(=O)c3ccc(F)cc3)S2)CS1 15057015 ALVOQHBVJBMQAY-JTQLQIEISA-N 366.399 1.756 30 40 FDEB CO/N=C(/C(=O)O)c1csc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)n1 21991790 GGQBZAQDZRIQNC-CUBCEWPISA-N 372.403 1.430 30 40 FDEB COc1cncc(O[C@@H]2CCN(S(=O)(=O)c3ccc(C#N)cc3)C2)n1 225397643 FCPYDXNIHRFBKH-CYBMUJFWSA-N 360.395 1.199 30 40 FDEB C=CCNC(=O)c1cnc(CN(C)S(=O)(=O)c2ccc(C)cc2)nc1 223385978 FFLKEHAWRDGLDG-UHFFFAOYSA-N 360.439 1.522 30 40 FDEB C=C1CC[C@@H]2[C@@](C)(CC[C@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1\C(=O)OC[C@H]1O 5750892 BOJKULTULYSRAS-KTCFKTNYSA-N 350.455 1.963 30 40 FDEB CCn1c(N/N=C(\C)c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C 13562151 XSZXYJOVHLLANX-DJKKODMXSA-N 371.357 1.188 30 40 FDEB Cc1cccc(CN2CCC(OCC#CCN3CCN(C)CC3)CC2)n1 1889092441 FKGRLBLUBJWUKK-UHFFFAOYSA-N 356.514 1.622 30 40 FDEB COc1cccc(CN2/C(=N\C(C)=O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 102675489 SASMRONLXWRSBV-CZYXKEEPSA-N 354.453 1.312 30 40 FDEB CCN1C[C@@]2([N+](=O)[O-])C(=O)c3ccccc3[C@@]([N+](=O)[O-])(C1)[C@H]2CC(C)=O 53253591 JWYLXXIYJHBGDO-PVAVHDDUSA-N 361.354 1.301 30 40 FDEB N#Cc1cccc(S(=O)(=O)Nc2ccc(C(=O)NCCC(=O)O)cc2)c1 23763629 UCXUIFNUIAXKNN-UHFFFAOYSA-N 373.390 1.564 30 40 FDEB N#Cc1ccc(NCCCN2CCN(c3ncccn3)CC2)c([N+](=O)[O-])c1 23888318 HZFKHZDPOILNRM-UHFFFAOYSA-N 367.413 1.881 30 40 FDEB CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C\c1ccc(N(C)C)cc1)N2 105627608 VKVNRDUUKJYWMK-SDNWHVSQSA-N 354.410 1.672 30 40 FDEB NC(=O)C(=O)CC(=O)c1ccccc1NC1=CC(=O)C(=O)c2ccccc21 102983179 GJVCIRAEJLQKJX-UHFFFAOYSA-N 362.341 1.532 30 40 FDEB Cc1c(C(=O)N(C)C)sc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2CC[C@H]3O2)c1C#N 102610460 XURGRKISLZPMCC-DDHJBXDOSA-N 359.407 1.297 30 40 FDEB COc1ccccc1C(=O)/C=C1\Nc2cc3[nH]c(=O)[nH]c3cc2NC1=O 16228367 WXFRLMUWFMSKNF-ZSOIEALJSA-N 350.334 1.996 30 40 FDEB CCN(CCC1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1)CC1CC1 95458052 UCFORJFJJYDVJH-UHFFFAOYSA-N 373.501 1.294 30 40 FDEB COc1ccc(N=C[C@H]2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)nn1 408535712 OMULXJZCPRZVOW-NSHDSACASA-N 373.756 1.740 30 40 FDEB N#Cc1ccccc1NC(=O)Cn1c(=O)nc2n1C(=O)N(c1ccccc1)C2 36366791 ZZJUTYXPIFIZAV-UHFFFAOYSA-N 374.360 1.543 30 40 FDEB C[C@@H](OC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12)C(=O)Nc1cccc(C#N)c1 5876578 ZNAZODRCMKJYMN-VZSAFFHGSA-N 373.434 1.882 30 40 FDEB SCCN1CN(CCCN2CCOCC2)c2nc3ccccc3n2C1 13637791 LNQDQXRQMRRDRZ-UHFFFAOYSA-N 361.515 1.725 30 40 FDEB N#Cc1cnc(SCc2nc(N)nc(Nc3ccc(F)cc3)n2)nc1N 12534103 OXKPLBMGOOBDPW-UHFFFAOYSA-N 369.389 1.873 30 40 FDEB C=CCOC(=O)[C@H]1[C@H](c2cccc(OC)c2)c2c(O)n[nH]c2C[C@@]1(C)O 4908683 FXSIRFOWSICKNB-IDHHARJASA-N 358.394 1.908 30 40 FDEB COc1ccccc1[C@H](C)NC(=O)CNS(=O)(=O)c1ccc(C#N)cc1 7713510 ASNAPBXJBDQZKM-ZDUSSCGKSA-N 373.434 1.723 30 40 FDEB N#CCCn1cc(/C=C2\NC(=S)NC2=O)c(-c2ccc3c(c2)OCO3)n1 7976882 PLULEBRJPLSQFG-SDQBBNPISA-N 367.390 1.538 30 40 FDEB C#CCNS(=O)(=O)c1cccc(C(=O)Nc2cc(OC)cc(OC)c2)c1 26533560 LGBHJZCEVCBHSO-UHFFFAOYSA-N 374.418 1.868 30 40 FDEB NS(=O)(=O)c1ccc(-c2ccc(/C=N/[C@H]3CCS(=O)(=O)C3)o2)cc1 13116188 QAZWLPDJVIFPMC-UWONZBIMSA-N 368.436 1.200 30 40 FDEB COc1cccc(N2/C(=N\C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 5244764 LWDVYBFAQXLSQR-FZJVYVCZSA-N 368.480 1.953 30 40 FDEB N#Cc1c2n(c(=O)n(CC(=O)C34CC5CC(CC(C5)C3)C4)c1=O)CCC2 7861748 QNFXOTFOEXBRCH-UHFFFAOYSA-N 353.422 1.613 30 40 FDEB Cc1cccc(CCNC(=O)N2CCN(c3nccnc3C#N)C[C@@H]2C)n1 281600151 OJZRJAWXLIQIEA-HNNXBMFYSA-N 365.441 1.515 30 40 FDEB CCOC(=O)NCC/C(O)=N/S(=O)(=O)c1ccc2c(c1)OCCCO2 48536279 IZIKFQQCESAAHP-UHFFFAOYSA-N 372.399 1.629 30 40 FDEB C=CCN1C(=O)[C@@H]2[C@@H](C(C)C)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 15972509 KKLGMHMENFHEAW-ZTENYAIWSA-N 357.385 1.388 30 40 FDEB N#Cc1nccnc1N1CCC(Cn2nc(-n3cccn3)ccc2=O)CC1 585501594 IQUNOSGAUSYQOM-UHFFFAOYSA-N 362.397 1.007 30 40 FDEB C=CCN1/C(=N/C(=O)Cc2ccc(F)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21 5307075 QVDPCKSXASPOSA-IAOFPLEJSA-N 368.455 1.651 30 40 FDEB CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CS)C(=O)O)cccc12 2564516 KXNJZQMDSRVUDK-LBPRGKRZSA-N 354.453 1.567 30 40 FDEB N#Cc1cccc(NC(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)c1 3594870 DFDFEPUDJINUNN-HXUWFJFHSA-N 360.373 1.890 30 40 FDEB Cc1csc([C@H](C#N)C(=O)COC(=O)c2cccc(-n3cnnn3)c2)n1 7980936 LYXQHJUPEXIIQL-CYBMUJFWSA-N 368.378 1.461 30 40 FDEB COc1ccc(OC)c(/C=N/N2C(=N)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 106341860 AGBSZHZCXGCLJD-TUKHSHJFSA-N 355.441 1.187 30 40 FDEB C[C@H]1CCCN(C(=O)CN2C(=O)N[C@@](C)(c3cccc(C#N)c3)C2=O)C1 58197681 PYKPCRIJJSMYSM-DJJJIMSYSA-N 354.410 1.584 30 40 FDEB C#CCNS(=O)(=O)c1ccc(C(=O)OCc2cn3ccccc3n2)cc1 58481670 DCMKTVRLAHDJHP-UHFFFAOYSA-N 369.402 1.603 30 40 FDEB COc1ccc(CN2/C(=N\C(C)=O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 101318511 SSVYEBXYFIUOHG-CZYXKEEPSA-N 354.453 1.312 30 40 FDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C(C)=O)cc1 5516004 OBTMSNKIRVIJIT-PJHBIWMESA-N 352.437 1.511 30 40 FDEB CCOc1cc2c(cc1C=NN1C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C1=O)OCO2 409409438 VGCWNYTWEJOUMY-NXKWAJLKSA-N 354.362 1.955 30 40 FDEB COc1cccc(/C=N/NC(N)=S)c1OS(=O)(=O)c1ccccc1 8829079 DFRVNZJVUMPULM-LICLKQGHSA-N 365.436 1.630 30 40 FDEB aggregator N#Cc1ccc(N2CC[C@@H](OC(=O)c3ccccc3NCCO)C2=O)cc1 84500293 LWIDRMOQPKVUOQ-GOSISDBHSA-N 365.389 1.925 30 40 FDEB C#CC(CC)(CC)NC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 22774856 QYNIZCLLNPWRJM-UHFFFAOYSA-N 371.481 1.841 30 40 FDEB C=C(Br)CNC(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O 58430619 CLYQYGZPQHXGON-UHFFFAOYSA-N 358.236 1.512 30 40 FDEB C=CCNC(=O)COC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])o1 9513762 MKTZYYYQTCIGOE-UHFFFAOYSA-N 373.321 1.899 30 40 FDEB Cn1cccc(C(=O)N2CCC(COc3cc(C#N)ccn3)CC2)c1=O 1775995713 FNBHGVXWCPJUQL-UHFFFAOYSA-N 352.394 1.583 30 40 FDEB N#Cc1ccc(CN2CCN3C(=O)OC4(CN(C(=O)C5CC5)C4)[C@H]3C2)cc1 1549161345 KFKJJOUHVUBGGF-QGZVFWFLSA-N 366.421 1.186 30 40 FDEB CCc1nc(N2C[C@@H]3CN(c4nccc(C#N)n4)C[C@H]3C2)nc(O)c1F 1888859964 CVCLKZFHPVEFDU-QWRGUYRKSA-N 355.377 1.118 30 40 FDEB CCn1cnc2c(N3C[C@H]4CN(c5ccc(C#N)cn5)C[C@@H]4C3)ncnc21 1888897788 RFVGWXJNAIFFNL-HUUCEWRRSA-N 360.425 1.685 30 40 FDEB COCc1cc(C)n(CC(=O)Nc2ccc3c(c2)OCCO3)c(=O)c1C#N 810891 GFBPGLSCNAHDLC-UHFFFAOYSA-N 369.377 1.585 30 40 FDEB N#CCn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O 12655479 CXGGPUNBDKQDJS-UHFFFAOYSA-N 371.400 1.980 30 40 FDEB C=CCN1C(=O)N/C(=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C1=O 409131940 ZEQPGQQECWEOGP-JLHYYAGUSA-N 358.354 1.510 30 40 FDEB COC(=O)C1=CN2[C@H](C(N)=O)[C@H](c3ccsc3)[C@@](C#N)(C(C)=O)[C@@H]2C=C1 5632227 MBSPECAYKHHJGN-XSWJXKHESA-N 371.418 1.095 30 40 FDEB CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/NC1=NC(=O)[C@@H](CC(=O)NC(N)=O)S1)C2 11859865 OVPZZMJWZKQGIX-YDAVWSBLSA-N 365.459 1.361 30 40 FDEB COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 5306384 LHEXGHDMCRGRNJ-VVMFYBRISA-N 358.416 1.074 30 40 FDEB CS(=O)(=O)N1CCCC[C@@H]1C(=O)Nc1sc2c(c1C#N)CCC2 13792522 KUPOOONEYJPKES-GFCCVEGCSA-N 353.469 1.861 30 40 FDEB C[C@H](C(=O)Nc1ccccc1C#N)N1CCN(C(=O)[C@H]2CCCO2)CC1 40161171 KDMPUOSFLISRRB-RHSMWYFYSA-N 356.426 1.208 30 40 FDEB COC(=O)COc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2 40284971 BUJCTIJTCMJOTH-UHFFFAOYSA-N 361.398 1.193 30 40 FDEB CCCS(=O)(=O)N1CCC[C@H](/C(O)=N/c2nc(C(F)(F)F)n[nH]2)C1 48262688 JRDKRBGPIWNWHB-QMMMGPOBSA-N 369.369 1.863 30 40 FDEB N#CCCN(Cc1ccco1)C(=O)CCn1c(=O)[nH]c(=O)c2ccccc21 58193059 LDLNWEMIFBKIBI-UHFFFAOYSA-N 366.377 1.615 30 40 FDEB CC[C@@H](NC(=O)Cn1c(=O)c(C#N)cn(CC)c1=O)c1ccc(Cl)cc1 71833743 OJDYJAMFWPQFLI-OAHLLOKOSA-N 374.828 1.822 30 40 FDEB 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(O)c([N+](=O)[O-])c1 409033325 KZWOJTDTMFOYFB-VSMQZUKCSA-N 353.334 1.687 30 40 FDEB N#Cc1ccccc1COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 18350989 BSSCOJOHSZUKFF-UHFFFAOYSA-N 365.301 1.806 30 40 FDEB COc1ccc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)c(OC)c1 32138847 NFKQVQNOIHRQCJ-JMIUGGIZSA-N 361.377 1.916 30 40 FDEB N#Cc1ccc(N2CCC[C@@H]2C(=O)NCc2nnnn2-c2ccccc2)cc1 609327446 KUHRWUGYEBRAPQ-GOSISDBHSA-N 373.420 1.819 30 40 FDEB COC(=O)c1c(NC(=O)C[n+]2cccc(C(N)=O)c2)sc2c1CCCC2 6948782 SZFAFUBUJZXXPJ-UHFFFAOYSA-O 374.442 1.439 30 40 FDEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(CCO)CC4)[C@H]3C[C@H]12 20410626 OIXWLFJIDUVQFO-TWHPPBISSA-N 362.514 1.911 30 40 FDEB biogenic CCCCCCn1c(N/N=C/c2cccnc2)nc2c1c(=O)[nH]c(=O)n2C 3893388 NNEOBKPQPRLVNS-UDWIEESQSA-N 369.429 1.845 30 40 FDEB CCOc1ccc(/N=C(O)/C(C#N)=N/Nc2[nH]cnc2C(=O)NC)cc1 4635230 LWRMSZVSVNYLER-WSDLNYQXSA-N 355.358 1.748 30 40 FDEB COC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(C#N)cc1OC 7017475 WDIIUZOEKVOUST-INIZCTEOSA-N 368.389 1.846 30 40 FDEB Cc1cc(CN2CC3(C[C@H](COc4ccc(C#N)cn4)CN3C)C2)n[nH]1 585093924 PTFRHMRUBGGNAD-INIZCTEOSA-N 352.442 1.570 30 40 FDEB Cc1cn([C@H]2C[C@H]3O[P@@](=O)(C(C)(C)C#N)OC[C@@H]3O2)c(=O)[nH]c1=O 5518359 KWDXMQXKUMLXSS-WCRAFDAOSA-N 355.287 1.043 30 40 FDEB CC(C)Cn1c(N/N=C/c2ccc(O)cc2)nc2c1c(=O)[nH]c(=O)n2C 4095273 QIAIKGTWFGHJFC-QGMBQPNBSA-N 356.386 1.231 30 40 FDEB CC(C)(C#N)C(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 40122833 OQNDTUBZYXORRL-UHFFFAOYSA-N 355.847 1.723 30 40 FDEB C[C@@H]1CCCCN1C(=O)CN1C(=O)N[C@@](C)(c2cccc(C#N)c2)C1=O 58181585 PAZKBZRGWZPUSW-YJYMSZOUSA-N 354.410 1.726 30 40 FDEB C=CCn1c(=O)c2c(nc3n2CCN3c2ccc(OC)cc2)n(C)c1=O 13540133 ROTLJWDDNHZADB-UHFFFAOYSA-N 353.382 1.243 30 40 FDEB CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(OC)cc1 32508365 XHKAKKYORIIILL-FZJVYVCZSA-N 368.480 1.702 30 40 FDEB C#CCSc1nc(-c2ccccc2C)nc2c1c(=O)n(C)c(=O)n2C 4341305 CVIOLSCJRARFLC-UHFFFAOYSA-N 352.419 1.728 30 40 FDEB COc1ccc([C@@H]2C(C(=O)C3CC3)=C(O)C(=O)N2CCCO)cc1OC 16839843 RRZHEUBUSRZTQL-MRXNPFEDSA-N 361.394 1.761 30 40 FDEB N#Cc1nccnc1O[C@H]1CCN(S(=O)(=O)/C=C/c2ccccc2)C1 225804887 QQBYQIDUVIHVIJ-USYSOWRXSA-N 356.407 1.802 30 40 FDEB COC(=O)/C(C(=O)CSc1nnnn1-c1ccc(Cl)cc1)=C(/C)N 101407751 WZNIUQOXZDANHS-WQLSENKSSA-N 367.818 1.383 30 40 FDEB CS(=O)(=O)NC[C@H]1CCCCN1CC(=O)NC1(C#N)CCCCCC1 51734641 CXGNEERCPGVYCK-OAHLLOKOSA-N 370.519 1.123 30 40 FDEB CN(C)c1ccc(O[C@@H]2CCN(S(=O)(=O)c3ccc(C#N)cc3)C2)nn1 225450924 CBLDWQRFWLNCLT-CQSZACIVSA-N 373.438 1.256 30 40 FDEB O=C(N/C=N\O)C1=NO[C@@H](CNc2ncc(C(F)(F)F)cc2Cl)C1 18141076 JMTKRDBWAABAMB-SSDOTTSWSA-N 365.699 1.844 30 40 FDEB C=CCSc1nc(-c2ccccc2OC)nc2c1c(=O)n(C)c(=O)n2C 4341351 WOUZSGQHPFZVQQ-UHFFFAOYSA-N 370.434 1.981 30 40 FDEB C=CCOc1ccc(-c2nnn(CC(=O)N3C[C@H](C)O[C@H](C)C3)n2)cc1 15081669 NLYTXHYZMVUDLT-OKILXGFUSA-N 357.414 1.541 30 40 FDEB N#Cc1ccc(S(=O)(=O)N[C@H](CN2CCOCC2)c2ccccc2)cc1 24014179 GJELDILFYGKPQQ-LJQANCHMSA-N 371.462 1.910 30 40 FDEB CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C(C)=O)C(=O)OC)cc1 105250499 QCLDMHNJPPIHRO-SAPNQHFASA-N 355.416 1.247 30 40 FDEB N#Cc1ccc(S(=O)(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)cc1Cl 59828755 KUTSNRDFNALDOT-LBPRGKRZSA-N 374.871 1.552 30 40 FDEB C=CCN1C(=O)/C(=C/c2cn(CC#N)c3ccccc23)C(=O)NC1=S 408903427 XQQPAWCRYMSABK-GXDHUFHOSA-N 350.403 1.978 30 40 FDEB CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2cccs2)n1N 7979793 AYIFSFRNXAVBOS-AWEZNQCLSA-N 350.473 1.867 30 40 FDEB CC1(C)OB([C@H]2CCN(C(=O)NC[C@@]3(C)CCC(=O)NC3)C2)OC1(C)C 1776007689 UGQYZWAUXSZVRC-UGSOOPFHSA-N 365.283 1.780 30 40 FDEB NC(=O)c1ccccc1OCC#CCNC(=O)c1cc(-c2ccco2)n[nH]1 90743693 DNCGPHJGWLZFMN-UHFFFAOYSA-N 364.361 1.581 30 40 FDEB C=CCN1C(=O)[C@@H]2[C@H](CC(C)C)N[C@]3(C(=O)Nc4ccccc43)[C@H]2C1=O 138014437 UODRRSHNGLIZDL-ROYATCLZSA-N 353.422 1.639 30 40 FDEB COc1ccc([C@@H]2[C@@]3(C#N)C(N)=NC(OC)(OC)[C@]23C#N)c(OC)c1OC 100157898 SHZCIZDFORDIAJ-HYVNUMGLSA-N 372.381 1.147 30 40 FDEB C=C1CC[C@H]2[C@](C)(CO)[C@@H](O)CC[C@]2(C)[C@H]1C/C=C1\C(=O)OC[C@H]1O 3947466 BOJKULTULYSRAS-YKCYMRSESA-N 350.455 1.963 30 40 FDEB CO[C@H]1OC[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]2OC(C)(C)O[C@H]12 4887654 XORNPWIQPIULNC-KBXIAJHMSA-N 358.412 1.592 30 40 FDEB N#Cc1cc2ccccc2nc1SCC(=O)Nc1c[nH]c(=O)[nH]c1=O 4898903 RKVDZRGFZVWYTI-UHFFFAOYSA-N 353.363 1.214 30 40 FDEB C=CCN1C(=O)C(=O)N(CC(=O)Nc2cc(Cl)cc(Cl)c2)C1=O 5806729 JHMDBKQICRERAH-UHFFFAOYSA-N 356.165 1.909 30 40 FDEB COc1ccc(N2C(=O)NC(=O)[C@H](C=Nc3ccc(OC)nn3)C2=O)cc1 408536476 ROLFSEXOTDYFBU-LBPRGKRZSA-N 369.337 1.095 30 40 FDEB C[C@]1(O)CCOC[C@H]1[C@H]1CCCN1S(=O)(=O)c1ccccc1C#N 583616318 SHNSWIKTCQYEKG-UXLLHSPISA-N 350.440 1.499 30 40 FDEB COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@H]2c3ccccc3[C@H]1[C@]2(C#N)C(=O)OC 253618243 UBGCZCPWHWFJNO-ABTXLKSRSA-N 371.345 1.338 30 40 FDEB CN([C@@]1(C#N)CCOC1)S(=O)(=O)c1ccnn1CCc1ccccc1 598735176 RJOSOQBRXILTRS-QGZVFWFLSA-N 360.439 1.429 30 40 FDEB CCN=c1nc(N2CCN(c3ncc(C#N)cc3Cl)CC2)cc(C)[nH]1 1889119643 QMCAESWXNBVCFW-UHFFFAOYSA-N 357.849 1.885 30 40 FDEB Cc1nc(OCC(=O)NC[C@@H]2CCCO2)c(C#N)c2c1COC(C)(C)C2 32094068 MGFOGXRXTBYLFV-ZDUSSCGKSA-N 359.426 1.787 30 40 FDEB NC(=S)/C(=N\Nc1cc(Cl)ccc1Cl)C(=O)N1CCOCC1 101392285 XEPCBDVJEDNMGF-WOJGMQOQSA-N 361.254 1.906 30 40 FDEB CN1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21 101318980 ZLMCYZYMFFLCNR-DDGKQPTKSA-N 374.871 1.446 30 40 FDEB CN(C)C(=O)[C@H]1C[C@@H](S)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1 32098678 VGLBNJWGUYQZHD-CHWSQXEVSA-N 353.400 1.692 30 40 FDEB CC(=O)NCCc1ccc(C(=O)CSc2ncc(C#N)c(N)n2)cc1 23106163 IAIPDSHGMLBDFI-UHFFFAOYSA-N 355.423 1.584 30 40 FDEB CC(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(N(C)C)cc1 1102283 BICZQZLPCRZWPS-GOSISDBHSA-N 373.453 1.369 30 40 FDEB C=CCn1c(C)cc(C(=O)Cn2nnc(-c3ccc(C(N)=O)cc3)n2)c1C 7143323 NMAXUQZNTXWPHX-UHFFFAOYSA-N 364.409 1.926 30 40 FDEB CC(C)c1noc([C@@H](C)O/N=C(/N)C2=C(N)C3(CCCC3)N(C)C2=O)n1 72920026 FNXZVLZLHLLULK-SNVBAGLBSA-N 362.434 1.540 30 40 FDEB Cc1nn(CN2CCN(c3cccc(F)c3C#N)CC2)c(=O)c(C#N)c1C 57086450 WFYVAMZSEKDUCI-UHFFFAOYSA-N 366.400 1.522 30 40 FDEB N#Cc1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)nc1 12766797 FLUFQHRHFZITAL-UHFFFAOYSA-N 364.377 1.742 30 40 FDEB COC(=O)C1=C(N)Oc2ccccc2[C@@]12C(=O)N(C)C1=C2C(=O)CCC1 4517082 GWKCMPFZACRWJV-IBGZPJMESA-N 354.362 1.139 30 40 FDEB N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 101314229 PCIKGKFQFOBTCD-BHQQRDBZSA-N 367.427 1.336 30 40 FDEB COc1ccc(C(=O)C2=C3SCCN3C(=O)[C@H]2CC(=O)O)cc1OC 103594583 TXRRJPPCVFYXJT-JTQLQIEISA-N 363.391 1.778 30 40 FDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl 5306024 HTPSJVGUTKSDNQ-ZJWOPCONSA-N 358.872 1.957 30 40 FDEB C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]3CC[C@@](O)(C(=O)CO)[C@@]3(C)C[C@H]3O[C@@]312 503932783 FJCQSIDXADHVFH-LKTXONSZSA-N 360.450 1.942 30 40 FDEB CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1cccc(OC)c1 11999310 DEAUCJYPJCFMPE-XJFZTKQQSA-N 368.480 1.702 30 40 FDEB NC(=S)N1N=C(c2ccccc2)/C(=N\Nc2ccccc2[N+](=O)[O-])C1=O 100512317 UUCKDWPQLUZRLC-XMHGGMMESA-N 368.378 1.853 30 40 FDEB COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(N)(=O)=O)cc1 59488766 NVIUCEQPNGOXTG-CXUHLZMHSA-N 350.356 1.697 30 40 FDEB C[C@H](NC(=O)/C=C/c1ccccc1)/C(O)=N/S(=O)(=O)c1cccnc1 48532038 NGYQYBPLDWZSCQ-LXKVQUBZSA-N 359.407 1.945 30 40 FDEB Cc1nn(C(N)=S)c(O)c1[C@@H](c1ccc([N+](=O)[O-])cc1)C(C#N)C#N 6268988 CXPSZRUEDMZRAS-ZDUSSCGKSA-N 356.367 1.692 30 40 FDEB N#Cc1ccc(Cl)cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=C[C@@]2(C2OCCO2)O1 409296081 HASRARVXRQGYGQ-KYZVSKTDSA-N 372.764 1.398 30 40 FDEB N#CC1(NC(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)CCCC1 7019420 MRRGHHBIWYMICZ-LJQANCHMSA-N 352.394 1.332 30 40 FDEB C#CCNC(=O)COC(=O)c1ccc(N2CCC[C@@H](C)C2)c([N+](=O)[O-])c1 8362214 NHICNIUZUVXBJA-CYBMUJFWSA-N 359.382 1.737 30 40 FDEB C#CCOc1cc(Br)c(/C=C2/NC(=O)N(C)C2=O)cc1OC 409189760 SKLUIHRAWSWJFR-IZZDOVSWSA-N 365.183 1.992 30 40 FDEB CCN(CC)c1ccc([C@@H]2[C@@H](C#N)C(=O)NC(=O)[C@H]2[n+]2ccccc2)cc1 245380219 UJIQBQSDUPGAQL-QRVBRYPASA-O 363.441 1.941 30 40 FDEB Cc1ccc(S(=O)(=O)/N=C2\C=C(NC(N)=O)C(=O)c3ccccc32)cc1 256055400 FPPYJVWLZNVQGK-RCCKNPSSSA-N 369.402 1.922 30 40 FDEB CCn1c(O)nnc1[C@@H]1C[C@H](OC)CN1CCOc1ccccc1C#N 1775957091 CEOWFWUDOLHIKA-GJZGRUSLSA-N 357.414 1.716 30 40 FDEB COc1ccccc1-c1nnc(SCC(=O)N[C@](C)(C#N)C(C)C)n1N 2640393 ROAMIMCLOANXLA-QGZVFWFLSA-N 374.470 1.814 30 40 FDEB N#Cc1cccnc1N1CCC(N2CC(=O)N(CC(F)(F)F)C2=O)CC1 1888844250 KUJWVFANDFYVTA-UHFFFAOYSA-N 367.331 1.749 30 40 FDEB Cn1ccnc1[C@@](O)(CC(=O)O/N=C(\N)c1ccc(F)cc1)C(F)(F)F 12529744 VJSUQGKQDYJVCH-AWEZNQCLSA-N 374.294 1.563 30 40 FDEB C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)C[C@@H]3C=C(C[C@H](OC(=O)C=C(C)C)[C@@H]12)C(=O)O3 102950174 HSTUUCOYVIWGLJ-SEYCJZASSA-N 374.389 1.765 30 40 FDEB biogenic,in-vitro COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C)ccc1C 101313012 SZMCGZJBTBXJJA-BKJYESAMSA-N 368.480 1.551 30 40 FDEB CCc1nnc(N/N=C/c2cc(Br)c(O)c(OC)c2)n1N 6359387 OUIHELAHNMUZEM-GIDUJCDVSA-N 355.196 1.477 30 40 FDEB C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1ccc(C)cc1 6427032 BZQSGZIZAZMFST-CQSZACIVSA-N 353.378 1.932 30 40 FDEB COC(=O)COc1c(/C=N\N2C(=O)CSC2=S)cccc1OC 408531061 LUPJJENWQYSEFI-UUASQNMZSA-N 354.409 1.441 30 40 FDEB C#C[C@@H](NC(=O)[C@@H]1CC(=O)N(c2ccc(F)c(F)c2)C1)C1CCOCC1 583650955 DGEUDXLBVGLYFR-CXAGYDPISA-N 362.376 1.862 30 40 FDEB CC(C)[C@]12OC1=C1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2O 1560410227 RKBTXIABIPJREU-FSXLMTCASA-N 358.390 1.578 30 40 FDEB C=CCNC(=O)COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1 19935184 RUZFRHGNQAYUGU-UHFFFAOYSA-N 358.847 1.806 30 40 FDEB C/C=C1/C[C@H](C)[C@@](C)(O)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)C2=O 103585906 HPDHKHMHQGCNPE-YYTDJRSDSA-N 365.426 1.010 30 40 FDEB biogenic,in-vitro Cn1c2ccccc2n2c3cnc(N4CCOCC4)nc3c(=O)c(C#N)c12 3171769 LIQPRAFLKOLTFH-UHFFFAOYSA-N 360.377 1.443 30 40 FDEB N#Cc1ccc(N2C[C@]3(CCN(C(=O)CC4(O)CCC4)C3)CC2=O)cc1 1614940294 KZKOMQODRHUDPC-LJQANCHMSA-N 353.422 1.819 30 40 FDEB C=CCSCC(=O)N1CCN(C(=O)c2ccc(OC)cc2OC)CC1 56027171 XZMUCPNHLALBEU-UHFFFAOYSA-N 364.467 1.907 30 40 FDEB Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(O)cc1)C1=C(CCCC1=O)N2 4318782 ZKFPHBBQLXVIOF-AWEZNQCLSA-N 353.378 1.354 30 40 FDEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F)C1CC1 5321624 SJMFVAXABCVSMA-WFDFJMSYSA-N 372.418 1.976 30 40 FDEB CCc1ccc(CN(C)C(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)cc1 8735098 VWYCEAPOASEBGO-UHFFFAOYSA-N 366.421 1.049 30 40 FDEB CN(Cc1ccc(OC(F)F)cc1)c1c(C#N)c(=O)n(C)c(=O)n1C 54359134 PPYAIAWIPVAYRG-UHFFFAOYSA-N 350.325 1.193 30 40 FDEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1O)[C@H]1C=C[C@@H]2C12CC2 5007181 AQLAKXNZQADAAK-WIHLHEQOSA-N 353.334 1.832 30 40 FDEB N#Cc1ccnc(N2C[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@H]3C2)n1 1146166918 QEMSVCDTRATBAR-OKILXGFUSA-N 355.423 1.105 30 40 FDEB COc1ccccc1[C@@H](C)NC(=O)CNS(=O)(=O)c1ccc(C#N)cc1 7713511 ASNAPBXJBDQZKM-CYBMUJFWSA-N 373.434 1.723 30 40 FDEB COc1ccc(N2/C(=N\C(C)=O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl 101316371 YJBOFEFGMNTVGD-DUOMMXKQSA-N 374.871 1.970 30 40 FDEB O=[N+]([O-])c1cccc(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)c1 6283391 GQPOEWFSHWCQKI-GZTJUZNOSA-N 374.378 1.372 30 40 FDEB CCOC(=O)CCc1c(C)nc(/N=C(\N)Nc2cccc(C)c2)[nH]c1=O 20477884 PJYWSAGEEWGMLA-UHFFFAOYSA-N 357.414 1.941 30 40 FDEB N#Cc1ccc(S(=O)(=O)N2CC[C@@H](Oc3nccnc3C#N)C2)cc1 225805418 MHCONYSWHAOHQP-CYBMUJFWSA-N 355.379 1.062 30 40 FDEB C=CCN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2C)C(=O)NC1=S 15013126 HGXCSPWZCGZTAB-FOWTUZBSSA-N 371.462 1.644 30 40 FDEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@H]2c1ccc2c(c1)OCO2 4520700 UXEIMEAPZOWINK-KJRLAJNESA-N 357.362 1.671 30 40 FDEB COc1cccc(N/N=C2/C(=O)N(C(N)=S)N=C2c2ccccc2)c1 100530529 KRZMEHDOCPVSNQ-HMMYKYKNSA-N 353.407 1.953 30 40 FDEB N#CCn1cc(NC(=O)C(=O)Nc2ccc(F)cc2Br)cn1 95461241 DLKYIKBUHFTTAT-UHFFFAOYSA-N 366.150 1.885 30 40 FDEB CN1C[C@H](C(=O)NCC#CCOc2cccc(C(F)(F)F)c2)CC1=O 85474099 XUAIKKPNBURHKK-GFCCVEGCSA-N 354.328 1.682 30 40 FDEB C/C(=N\Nc1nc2c(c(O)nc(=O)n2C)n1C[C@@H](C)O)c1ccccc1 585158442 OLXJKQXTJZXEOA-GIGINYPFSA-N 356.386 1.053 30 40 FDEB Cc1ccc(C(=O)ON2C(=O)CCC2=O)cc1I 3644330 GHTHESUTFOWAHH-UHFFFAOYSA-N 359.119 1.820 30 40 FDEB Cn1c(NCCOc2ccc3ccccc3c2)c(C#N)c(=O)n(C)c1=O 26708480 GDAVEJZBJSTMJN-UHFFFAOYSA-N 350.378 1.600 30 40 FDEB COc1cc(/C=N/NC(N)=S)c(Br)cc1OCC(=O)O 13747543 OYZVBWSKTNUTSJ-LNKIKWGQSA-N 362.205 1.088 30 40 FDEB CCN=c1nc(N2CCN(c3nc4c(cc3C#N)CCC4)CC2)cc(C)[nH]1 1889122713 KAVRHTOVIWEVOQ-UHFFFAOYSA-N 363.469 1.721 30 40 FDEB C[C@@H](C(=O)NC1(C#N)CCCCC1)N1CCN(C(=O)c2ccco2)CC1 30145599 WNFXMFNUWGVOHM-HNNXBMFYSA-N 358.442 1.769 30 40 FDEB CN(CCC#N)C(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O 31634150 PUGISTPIZGJQAI-HXUWFJFHSA-N 364.405 1.979 30 40 FDEB C=CCn1c(S[C@@H](C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)n[nH]c1=O 79106725 DOCZFNXVRKINFZ-JTQLQIEISA-N 364.427 1.852 30 40 FDEB C=CCNC(=O)CCCn1c(=O)[nH]c2ccc(Br)cc2c1=O 2461734 QTXNLZZFLVELJC-UHFFFAOYSA-N 366.215 1.535 30 40 FDEB O=C(/N=C1\NCCS1)[C@H]1CCCN(C(=O)CCOc2ccccc2)C1 58171319 GKQRTXJOAJMUNZ-AWEZNQCLSA-N 361.467 1.913 30 40 FDEB C=CCn1c(=C(C#N)C#N)s/c(=C\c2ccccc2Br)c1=O 6185963 GAKUKXCJNAQGPB-ZSOIEALJSA-N 372.247 1.885 30 40 FDEB CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1 9487873 JGKVDASCSFOTKU-BCHHYXHLSA-N 370.471 1.875 30 40 FDEB C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCc1ccc(OC)cc1 408709443 TUPTUAMMKWOMGM-UHFFFAOYSA-N 367.405 1.866 30 40 FDEB C=CCOc1cccc(NS(=O)(=O)c2nnc(NC(C)=O)s2)c1 224973613 DNIPWUKUBNFUSL-UHFFFAOYSA-N 354.413 1.862 30 40 FDEB Cn1c(N2CCC(c3c[nH]c4ccccc34)CC2)c(C#N)c(=O)n(C)c1=O 12786547 ZGOXZQUYXRHNNK-UHFFFAOYSA-N 363.421 1.821 30 40 FDEB CN(Cc1cccc(C#N)c1)C(=O)c1ccc(CN2C(=O)CNC2=O)cc1 25102459 QIMWISJJDQUAIE-UHFFFAOYSA-N 362.389 1.882 30 40 FDEB C=C1C[C@H](OC(=O)/C(C)=C/CO)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C=C[C@@]2(C)O 257432420 HCGYMFPNEDDKQY-YEKKDBGLSA-N 360.406 1.448 30 40 FDEB biogenic Cc1c(C(=O)Nc2[nH]nc(CC#N)c2C#N)sc2ncn(C)c(=O)c12 41303614 IIECYJHWSROFEQ-UHFFFAOYSA-N 353.367 1.217 30 40 FDEB COc1cccc(NC(=O)C[C@H](CN2CCN(CCC#N)CC2)C(=O)O)c1 61721272 KTSYFIFZJQOLBC-OAHLLOKOSA-N 374.441 1.256 30 40 FDEB CCOC(=O)C1CCN(C(=O)[C@H](C)OC(=O)c2ccc(C#N)cc2)CC1 10807949 RTQWBQVUYBKEBB-ZDUSSCGKSA-N 358.394 1.905 30 40 FDEB C=CCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(C)CC1 2304563 WMPBGNPQNNTEHX-AWEZNQCLSA-N 351.410 1.718 30 40 FDEB C[C@@](C#N)(NC(=O)CSc1nnc(-c2cccc(F)c2)n1N)C1CC1 3451455 KLYDZEKGOWWYFR-INIZCTEOSA-N 360.418 1.699 30 40 FDEB C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1cccnc1 4193785 QLGCXSGXDJAEPT-AWEZNQCLSA-N 368.393 1.040 30 40 FDEB C=C1C(=O)[C@@]23[C@@H](O)[C@H]1CC[C@H]2[C@]1(CO)[C@@H](O)CCC(C)(C)[C@H]1C[C@H]3O 137651866 WHSUEVLJUHPROF-UYRYIITCSA-N 350.455 1.039 30 40 FDEB CCOC(=O)COc1cc(/C=N/N2C(=O)CSC2=S)ccc1OC 6954867 RSETVKGVDFBGHY-FRKPEAEDSA-N 368.436 1.831 30 40 FDEB C[C@](C#N)(NC(=O)CN1C(=O)N[C@](C)(c2ccccc2F)C1=O)C1CC1 58195312 XNWFVZHHJOINBD-QZTJIDSGSA-N 358.373 1.401 30 40 FDEB Cc1noc(C)c1S(=O)(=O)N1CCN(Cc2ccccc2C#N)CC1 12877655 GZFLZLVBSYIFJG-UHFFFAOYSA-N 360.439 1.670 30 40 FDEB COc1ccc(C(=O)C2=C(CC(=O)O)C(=O)N(C)[C@@H]2SC)c(OC)c1 62716213 UNVGHUCHJIGBMH-QGZVFWFLSA-N 365.407 1.819 30 40 FDEB C[C@H](OC[C@H]1CCCCO1)C(=O)NS(=O)(=O)c1ccc(C#N)cc1 69343247 HVNRSVKIFVKPNL-GXTWGEPZSA-N 352.412 1.337 30 40 FDEB C=CCOC[C@@]12CCCO[C@@H]1CCN(S(=O)(=O)c1cn(C)cn1)C2 107711703 XZZFHIFCQISDRN-ZBFHGGJFSA-N 355.460 1.183 30 40 FDEB CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCC#N 59139308 FKGZSTSXPKHWKM-UHFFFAOYSA-N 359.407 1.586 30 40 FDEB C[C@H](O)[C@H](O)[C@H](O)[C@H](O)C(/C=N\Nc1ccccc1)=N/Nc1ccccc1 104036038 IWLOGTFDFUNACZ-IEACBVSESA-N 372.425 1.016 30 40 FDEB COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCO)ccc1O 2459056 BIVGYCKKLMLCSC-KRWDZBQOSA-N 369.373 1.971 30 40 FDEB N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 6659996 NEIDVMYZTQKEHG-QPEQGOCJSA-N 353.400 1.341 30 40 FDEB N#Cc1ccc(CNC(=O)CN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c(F)c1 100868692 ONVONJKICQWTGA-SYWGBEHUSA-N 353.353 1.121 30 40 FDEB CN(Cc1cccc(C#N)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 103065035 CJAJKEDIGXLDBT-IRXDYDNUSA-N 351.406 1.858 30 40 FDEB C#CCn1/c(=N/C(=O)c2ccn(C)n2)sc2cc(C(=O)OC)ccc21 101135246 JAWWUUQJVJFEDM-ZCXUNETKSA-N 354.391 1.597 30 40 FDEB CCC[C@H]1[C@@H](c2ccc(OC)cc2)C(C#N)(C#N)[C@]2(C#N)C[C@@]1(O)NC2=O 102675024 YLKIZWGGFIUOGY-WQDJSCAQSA-N 364.405 1.961 30 40 FDEB N#Cc1cccc(S(=O)(=O)NCc2ccccc2CN2CCOCC2)c1 24013712 JEJRCGDSNDVYPS-UHFFFAOYSA-N 371.462 1.869 30 40 FDEB CCN(CC(=O)NCCC#N)CC(=O)Nc1ccccc1C(F)(F)F 27349790 YJSNVFZTWJCZAV-UHFFFAOYSA-N 356.348 1.996 30 40 FDEB CC(C)C[C@@H](NC(=O)Cn1c(=O)c(C#N)cn(C)c1=O)c1ccccc1 8734146 LGMWFWOWJSAVAM-MRXNPFEDSA-N 354.410 1.322 30 40 FDEB C=CCn1c(C)cc(C(=O)CN2CCN([C@H](C)C(=O)NC3CC3)CC2)c1C 97527160 XPRYHGXMYLKWIU-QGZVFWFLSA-N 372.513 1.758 30 40 FDEB COCc1cc(C)n(CC(=O)Nc2cccc([N+](=O)[O-])c2)c(=O)c1C#N 409373664 YLXHIAQNCBSAKS-UHFFFAOYSA-N 356.338 1.722 30 40 FDEB C=CCN1C(=O)/C(=C/c2cc(Cl)cc(OC)c2O)C(=O)NC1=S 408903018 NVNZSXWEIIKTDV-UXBLZVDNSA-N 352.799 1.867 30 40 FDEB CC(C)NC(=O)c1cccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1 71328634 QFUGVABUTVNXMV-STQMWFEESA-N 353.469 1.314 30 40 FDEB C=CCOC[C@]12CCCO[C@@H]1CCN(S(=O)(=O)c1cccnc1)C2 96039691 QXSPWKKNOZAYOK-IAGOWNOFSA-N 352.456 1.844 30 40 FDEB NC(=O)c1ccccc1OCC#CCNC(=O)Cn1cnc2ccccc21 90743677 UCGNHLBBEYFRTA-UHFFFAOYSA-N 362.389 1.334 30 40 FDEB COc1cccc2c1[C@H](O)[C@]1(O)C=CC3=C(C(=O)C[C@](C)(O)C3)[C@H]1[C@H]2O 253397041 FIAHDCXBPGRVEK-FSGKZVOOSA-N 358.390 1.103 30 40 FDEB biogenic,in-vitro C#CCN(CC(=O)N1CCN(C(=O)C2CC2)CC1)[C@H]1CCc2ccccc21 52846570 DMLXXZIMPJIZCT-FQEVSTJZSA-N 365.477 1.690 30 40 FDEB CN(C)C(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2C#N)c2ccccc2O1 14094120 ZWRZBSACCNPMIS-INIZCTEOSA-N 371.418 1.603 30 40 FDEB N#CCSc1ccccc1NC(=O)Cn1nnn(-c2ccccc2)c1=O 9113929 GSPNOFXOJPVGKS-UHFFFAOYSA-N 366.406 1.683 30 40 FDEB Cc1cc(C)c(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c(C)c1 17002426 AKEUXNONCGCVQW-DJKKODMXSA-N 354.414 1.342 30 40 FDEB Cc1cnnn1Cc1ncn2c1CN(C(=O)C1(C#N)CCCC1)CCC2 1565548938 JACKHXOYGBAMET-UHFFFAOYSA-N 353.430 1.648 30 40 FDEB N#C[C@@H]1C(=O)NC(=O)[C@@H]([n+]2ccccc2)[C@H]1c1ccc(Br)cc1 4558336 XCQJGGWWMMKHTF-KKUMJFAQSA-O 371.214 1.858 30 40 FDEB O=C(NCc1ccccc1)[C@@H]1C(=O)N(Cc2ccccc2)C(=O)/C1=N\O 104273808 ZOQXUJLFEPIFKX-MOLDEKSUSA-N 351.362 1.318 30 40 FDEB N#Cc1ccsc1NC(=O)COC(=O)CN1C(=O)COc2ccccc21 8073750 XIHOADAATMWDSR-UHFFFAOYSA-N 371.374 1.527 30 40 FDEB C[C@H](C(=O)N(C)C1(C#N)CCCCC1)N1CCN(c2cnccn2)CC1 27633908 WWCQIEDFAPXUOY-MRXNPFEDSA-N 356.474 1.672 30 40 FDEB C=CCN1C(=O)[C@@H](C(=O)N2CCOCC2)[C@@H]2C[C@@]1(C)Oc1ccccc12 4029503 DGPRBILWCFOGOL-WRWLIDTKSA-N 356.422 1.772 30 40 FDEB biogenic Cc1nnc(S)n1/N=C/c1ccc(OCC(=O)O)c(Br)c1 408875321 JKVXNWVYFDXBJZ-LHHJGKSTSA-N 371.216 1.983 30 40 FDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(Br)cc2)[C@]1(C#N)C(=O)O 242495167 FXRSRHPQFTZITO-LOWVWBTDSA-N 358.213 1.944 30 40 FDEB C=CCc1ccc(OCC(=O)N2CCN([C@H](CC)CO)CC2)c(OC)c1 84733770 PDCWILQETFEYAO-QGZVFWFLSA-N 362.470 1.718 30 40 FDEB COc1ccc(S(=O)(=O)N/N=C\c2cccc([N+](=O)[O-])c2O)cc1 5496254 AKNZPQJWRNKNMU-DHDCSXOGSA-N 351.340 1.621 30 40 FDEB CN(CCC#N)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 4184803 RFPRHVBLWNXUQX-UHFFFAOYSA-N 357.457 1.005 30 40 FDEB OC[C@@H]1O[C@H](C(=N/Nc2ccccc2)/N=N/c2ccccc2)[C@H](O)[C@@H]1O 104216765 OCAOTJBGQGWLFR-GIWRHWNKSA-N 356.382 1.677 30 40 FDEB COc1ccc(N2/C(=N\C(C)=O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 101316374 YJBOFEFGMNTVGD-ZGOXPFGPSA-N 374.871 1.970 30 40 FDEB C#CCNS(=O)(=O)c1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1 12763545 WECMFWLOFDDGFD-UHFFFAOYSA-N 364.452 1.825 30 40 FDEB C/C(CCc1ccc2c(c1)OCO2)=N\N=C1/NC(=O)C[C@@H](C(=O)O)S1 4565271 OSVVYLAOBOFGJY-VVSAQIQQSA-N 363.395 1.786 30 40 FDEB Cc1cc(C)c(C#N)c(SCC(=O)NCCN2C(=O)CSC2=O)n1 5642390 FWTFQMMMAJSTSW-UHFFFAOYSA-N 364.452 1.474 30 40 FDEB C=CCNc1nc(N2CCN(CCO)CC2)nc2c1C(=O)CC(C)(C)C2 20801890 UYHMXAPBKBAYSI-UHFFFAOYSA-N 359.474 1.344 30 40 FDEB C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCc1ccccc1OC 408708136 HAZCNKIYAWQSLL-UHFFFAOYSA-N 367.405 1.866 30 40 FDEB N#C[C@H]1[C@H](c2ccc(Cl)cc2)[C@H](C(N)=O)C(=O)N[C@@]1(O)c1ccccc1 5496636 PZTCWFXEAFXKIS-YIOZNXECSA-N 369.808 1.640 30 40 FDEB COc1cccc(C(=O)NCC(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)c1 6104943 QMOJOHHEQMNASV-SFHVURJKSA-N 361.398 1.023 30 40 FDEB N#Cc1cccc(N2CCCN(C3=NS(=O)(=O)c4ccccc43)CC2)n1 2086939596 JXEFUKWAAKEXGN-UHFFFAOYSA-N 367.434 1.614 30 40 FDEB O=C1O[C@H]([C@@H](O)CO)C(=N\Nc2ccccc2)/C1=N/Nc1ccccc1 100923594 ICUCZGSBSNDYDE-XFYPHBFXSA-N 354.366 1.201 30 40 FDEB CN(CC(=O)Nc1ccccc1SCC#N)[C@@H]1CCS(=O)(=O)C1 9640412 XWXMOTIHLFANEZ-GFCCVEGCSA-N 353.469 1.360 30 40 FDEB CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)Nc1ccc(F)cc12 5302066 MIOHUQBNOQIAFH-IBGZPJMESA-N 372.352 1.786 30 40 FDEB Cn1cc(N2CCC[C@@H](N3CCN(c4ccc(C#N)cn4)CC3)C2=O)cn1 95961336 PVOXUTPWTLUZIK-QGZVFWFLSA-N 365.441 1.004 30 40 FDEB C#CCOc1c(CC=C)cc(C=C2C(=O)NC(=S)NC2=O)cc1OCC 409072428 RXIUZIKUEIQJQM-UHFFFAOYSA-N 370.430 1.740 30 40 FDEB CN(CCN(C)c1cc(C#N)ccc1[N+](=O)[O-])C(=O)CCc1cnn(C)n1 1615610927 HEFHFQLJXBASJM-UHFFFAOYSA-N 371.401 1.122 30 40 FDEB C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)C[C@H](OC(=O)/C(=C\C)CO)[C@@H]12 958322876 JZJVLLYTTWUPBF-BUZVLKRHSA-N 362.422 1.982 30 40 FDEB C[C@H](NC(=O)C1CCCCC1)C(=O)NS(=O)(=O)c1ccc(C#N)cc1 89518728 FHZULKYIZGCPBY-LBPRGKRZSA-N 363.439 1.448 30 40 FDEB C#CCOc1c(Cl)cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1OC 5718633 SOUROBSVPFUQIP-UHFFFAOYSA-N 362.769 1.794 30 40 FDEB CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1cccc(OC)c1 17027630 DEAUCJYPJCFMPE-SZGQWAQFSA-N 368.480 1.702 30 40 FDEB COC(=O)c1ccc([C@@H]2c3c(n(C(C)C)[nH]c3=O)NC(=O)[C@H]2[N+](=O)[O-])cc1 100255127 DBWFIJXTLAZRHC-YPMHNXCESA-N 374.353 1.273 30 40 FDEB C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1cccc(F)c1 57531403 JULKZSRWGZGEIJ-ZDUSSCGKSA-N 357.341 1.763 30 40 FDEB CCCn1c(N/N=C(/C)c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 4816135 APHNOAIXHKTCCD-NDENLUEZSA-N 354.414 1.680 30 40 FDEB COc1cccc(/C=N/NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1O 17074726 VAQOBJJJKNSNNZ-LICLKQGHSA-N 363.395 1.672 30 40 FDEB Cc1nc(N2CCOCC2)nc2c1CN(C(=O)c1cccc(C#N)c1)CC2 96253873 NLBSIBKQZXHHNH-UHFFFAOYSA-N 363.421 1.692 30 40 FDEB CS[C@H]1CS(=O)(=O)C/C1=N/OC(=O)Nc1cccc([N+](=O)[O-])c1 12953135 YUWLNBMGJJIDKW-HKLRHMNMSA-N 359.385 1.659 30 40 FDEB COc1ccc(Cn2c3nc(C#N)c(C#N)nc3c3c(=O)[nH]c(C)nc32)cc1 5521125 ZBRDPTOQMLGKAK-UHFFFAOYSA-N 371.360 1.776 30 40 FDEB C#CCOc1c(Cl)cc(C=C2C(=O)NC(=S)NC2=O)cc1Cl 409045115 FNSPQHDSKBLHAH-UHFFFAOYSA-N 355.202 1.920 30 40 FDEB N#Cc1cccc(N2CCC[C@@]3(CN(C(=O)[C@H]4CCCO4)CCO3)C2)c1 96226297 RDUYMXODKJWHMG-QUCCMNQESA-N 355.438 1.935 30 40 FDEB COc1nc(N/N=C/c2cc(Cl)ccc2O)nc(N2CCOCC2)n1 4595463 ZOYICWUQYFZSOU-RQZCQDPDSA-N 364.793 1.522 30 40 FDEB C=CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccccc2OC)c1=O 51316025 OUJUGCIYUBNEQZ-UHFFFAOYSA-N 365.389 1.997 30 40 FDEB CC(C)[C@@H](C(=O)NCCNc1ncccc1C#N)N1C[C@@H](C)O[C@H](C)C1 58343878 DNYYNDYBCXHCNT-INMHGKMJSA-N 359.474 1.615 30 40 FDEB COc1ccc(N2/C(=N/C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 5201269 NAFDKXQTFKMFDO-SZGQWAQFSA-N 368.480 1.953 30 40 FDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2 96458318 AQPMZZQHBSDRCL-SXSHMKFYSA-N 368.436 1.079 30 40 FDEB C=CC(=O)N1CCC(C(=O)N2CCN(c3ccccc3C#N)CC2)CC1 1776004681 XUWLJEYLJWZGOD-UHFFFAOYSA-N 352.438 1.631 30 40 FDEB C#CCN(Cc1ccco1)C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O 60182968 QHZGPUVYQVJCRV-UHFFFAOYSA-N 358.419 1.877 30 40 FDEB COc1ccccc1CN1CNC(=NS(=O)(=O)c2ccc(C)cc2)NC1 19959164 NVYLXMBLWWTWAH-UHFFFAOYSA-N 374.466 1.658 30 40 FDEB C/C(=N\NC(=S)N1CCN(c2ccccc2)CC1)c1cccc[n+]1[O-] 5486389 BAFQZWHMBGLEAA-XDJHFCHBSA-N 355.467 1.741 30 40 FDEB CCCn1c(N)c(C(=O)CSc2nc(C)cc(C)c2C#N)c(=O)[nH]c1=O 5643081 LCNBBWLIUOZADA-UHFFFAOYSA-N 373.438 1.387 30 40 FDEB CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 101314315 LUQREBQLVFNELA-LTUGMUNRSA-N 356.444 1.833 30 40 FDEB C=CCn1c(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc(=O)[nH]c1=O 1571915 ASWCDLQNNWBDRI-UHFFFAOYSA-N 357.753 1.664 30 40 FDEB C[C@@]1(c2cccc(C#N)c2)NC(=O)N(CC(=O)NC2(C#N)CCCC2)C1=O 58186007 PENSKOKVFJMKDF-SFHVURJKSA-N 365.393 1.278 30 40 FDEB N#CCCNC(=O)CN1CCO[C@H](c2cccc(Br)c2)C1 58186336 HDAYQXKTJMJNQW-AWEZNQCLSA-N 352.232 1.852 30 40 FDEB O=C(/N=C1/NCCS1)[C@@H]1CCCN(C(=O)CCOc2ccccc2)C1 58171320 GKQRTXJOAJMUNZ-CQSZACIVSA-N 361.467 1.913 30 40 FDEB C/C(=N/NC(N)=S)C(=O)Nc1ccc(I)cc1 68572192 PMCFKSXRDGHTBG-NSIKDUERSA-N 362.196 1.439 30 40 FDEB COc1cc(C#N)ccc1OCC(=O)N[C@H](Cc1ccccc1)C(=O)O 13445672 SMWACCKLLDGIKM-OAHLLOKOSA-N 354.362 1.758 30 40 FDEB N#Cc1cccnc1NCc1cccc(C(=O)N[C@H]2CCCCNC2=O)c1 95468189 RTTLCJHDRYYVJK-KRWDZBQOSA-N 363.421 1.964 30 40 FDEB COc1cc(Cl)ccc1N1/C(=N/C(C)=O)S[C@@H]2CS(=O)(=O)C[C@@H]21 5370357 JMUYFTGQHDARLM-PKSOXUJMSA-N 374.871 1.970 30 40 FDEB C#C[C@@H](NC(=O)Cc1nnc(-c2ccccc2OC)o1)C1CCOCC1 583651307 KJWFGYPVXAULQX-OAHLLOKOSA-N 355.394 1.832 30 40 FDEB C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)C1=O 5362921 HQPJJZVNRINKOY-UHFFFAOYSA-N 370.409 1.592 30 40 FDEB N#CC1(C(=O)N2CC[C@H]3C[C@@H](C(=O)Nc4cnccn4)O[C@@H]3C2)CCCC1 1565548362 YBNFNVFXEZPRJL-SOUVJXGZSA-N 369.425 1.505 30 40 FDEB C=CCNC(=O)CN1C(=O)N[C@@](C)(c2cccc(Br)c2)C1=O 3610495 PHXBBZVOLRDKPD-HNNXBMFYSA-N 366.215 1.518 30 40 FDEB C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@]2(O)[C@@H](O)CO 118934475 UMAIDVARGWSZLM-HFTOWYAQSA-N 360.450 1.558 30 40 FDEB C=CCNC(=O)NC(=O)CN1C(=O)N[C@@](C)(c2ccc(Cl)cc2)C1=O 3516570 BHHNOULKXYWWPM-INIZCTEOSA-N 364.789 1.119 30 40 FDEB Cc1nn(CCC#N)c(C)c1CCC(=O)Nn1cnc2ccccc2c1=O 12976182 OATFGJAMLNOSBY-UHFFFAOYSA-N 364.409 1.826 30 40 FDEB CC(=O)c1ccc(S(=O)(=O)N2CCN(c3ncccc3C#N)CC2)cc1 14112484 QIFCINMHXKDIGK-UHFFFAOYSA-N 370.434 1.667 30 40 FDEB COC(=O)COc1cccc(/C(O)=N/S(=O)(=O)c2cccnc2)c1 70017681 MNRBNVWFBKFOLN-UHFFFAOYSA-N 350.352 1.327 30 40 FDEB N#CC1(NC(=O)CNc2ccccc2C(=O)N2CCC[C@@H](O)C2)CCCC1 71983252 MTRBAQKHKNZPFH-OAHLLOKOSA-N 370.453 1.648 30 40 FDEB CCOc1cc(/C=N/n2c(=S)[nH]nc(C)c2=O)cc([N+](=O)[O-])c1O 8717598 CQNREQVZJAVBMQ-MKMNVTDBSA-N 351.344 1.504 30 40 FDEB C[C@@H](Sc1ncc(C#N)c(N)n1)C(=O)c1ccc2c(c1)NC(=O)CO2 23106117 PZJHMEVEMUYWKE-MRVPVSSYSA-N 355.379 1.625 30 40 FDEB COc1ccc(C(=O)C2=C3SCCN3C(=O)[C@@H]2CC(=O)O)cc1OC 62716485 TXRRJPPCVFYXJT-SNVBAGLBSA-N 363.391 1.778 30 40 FDEB Cc1nn(CC(=O)Nc2ccc(N3CCCCC3)nc2)c(=O)c(C#N)c1C 64026097 BMEBRSUTMBSNKG-UHFFFAOYSA-N 366.425 1.756 30 40 FDEB CCOC(=O)c1c(Cl)c2ncc(S(=O)(=O)N[C@@H](C)C#N)cc2n1C 585138276 AIOYJDFAXHHEHJ-QMMMGPOBSA-N 370.818 1.594 30 40 FDEB CC#CCN(C)C(=O)[C@@]12CCOC[C@H]1CN(c1nc(C)ccc1C#N)C2 1775960140 UNAQLXCJJRRENF-YLJYHZDGSA-N 352.438 1.586 30 40 FDEB C[C@H](CN1CCOCC1)N(C)S(=O)(=O)Cc1ccc(F)cc1C#N 296435860 WKRGIADYRQZRGH-CYBMUJFWSA-N 355.435 1.180 30 40 FDEB N#Cc1cccc(N2C[C@]3(CCN(C(=O)c4csnn4)C3)CC2=O)c1 1614936233 ZLRMCNULQKTUKP-QGZVFWFLSA-N 353.407 1.679 30 40 FDEB COC(=O)CC1(NCC(=O)Nc2ccc(C#N)c(Cl)c2)CCOCC1 79109478 IETQUUNXPNYGBQ-UHFFFAOYSA-N 365.817 1.852 30 40 FDEB C=CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)c(C)c2)C1 9973757 BIKRKOWNPKZVNF-AWEZNQCLSA-N 352.456 1.707 30 40 FDEB COc1ccc(N2C(=O)NC(=O)[C@@H](/C=N/Cc3ccccn3)C2=O)cc1 408537358 VMADKPNRYDVZAY-SKCQWOFPSA-N 352.350 1.560 30 40 FDEB N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1 6658645 ZJUJTRQBUUDYIP-AMHNQIPVSA-N 353.400 1.341 30 40 FDEB COCc1nnc(/N=C(\O)CN2CCN(C3CCCC3)C(=O)C2)s1 19659101 FNSJYSLJIKXDLV-UHFFFAOYSA-N 353.448 1.359 30 40 FDEB CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)ON1C(=O)CCC1=O 101119771 QIBWBCHBFWAJCF-AWEZNQCLSA-N 374.393 1.956 30 40 FDEB COc1ccc(CCCNc2c(C#N)c(=O)n(C)c(=O)n2C)cc1OC 58163682 PXQUEGUYBATDCE-UHFFFAOYSA-N 358.398 1.018 30 40 FDEB C=CCOC(=O)[C@@H]1[C@H](c2ccc(O)c(OC)c2)c2c(O)n[nH]c2C[C@@]1(C)O 101329465 GJBZMWJRRQBNBZ-SIXWZSSISA-N 374.393 1.614 30 40 FDEB COc1ccc2ccccc2c1/C=N/NC(=S)NCCN1CCOCC1 13684676 GTXVYQKWOMIUNX-KGENOOAVSA-N 372.494 1.979 30 40 FDEB O=C1C[C@H](C(=O)O)SC(N/N=C/c2ccc(Br)cc2)=N1 4837380 CLMGQCPLDWVTLV-ISKYKNHCSA-N 356.201 1.845 30 40 FDEB C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)c2cc(C)c(C)cc2C)c1=O 7394516 IGGYTHFCOBYSIG-UHFFFAOYSA-N 369.421 1.352 30 40 FDEB NC(=O)c1cccc(OC/C(O)=N/S(=O)(=O)c2ccc3c(c2)CCC3)c1 71820768 OPOFGORDYFUXDT-UHFFFAOYSA-N 374.418 1.998 30 40 FDEB N#CCOC(=O)[C@@H]1CCCCN1S(=O)(=O)c1cccc2nsnc12 19080078 LLIYQSXLYYVGHR-NSHDSACASA-N 366.424 1.301 30 40 FDEB C=CCNC(=O)C(=O)Nc1ccccc1C(=O)NCc1cccc(OC)c1 408709747 HFCVLADBAWFDRI-UHFFFAOYSA-N 367.405 1.866 30 40 FDEB N#CC1(C#N)OC(C#N)(C#N)[C@H]2C(I)=CS[C@@H]21 984418 GMMABAYTETYHTR-YUMQZZPRSA-N 354.132 1.597 30 40 FDEB CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(OC)c1 4079964 CMBDGYNIZMELAK-JJLJGCLUSA-N 354.453 1.707 30 40 FDEB CC(=O)Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-] 409410093 YUKPVHGLLXKAMP-GVAFMPQTSA-N 369.333 1.661 30 40 FDEB COCCn1cnc2ccc(N/C=C3\C(=O)C=C(C)OC3=O)cc2c1=O 1547201072 ULUVTWBYEGRRSY-NTEUORMPSA-N 355.350 1.368 30 40 FDEB Cc1sc(NC(=O)CN2CCS(=O)(=O)C[C@@H]2C2CC2)c(C#N)c1C 514712033 RWIMOIIZNDODEW-CQSZACIVSA-N 367.496 1.684 30 40 FDEB C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccncc1 4193784 DOOJHHKNARHTJW-CQSZACIVSA-N 368.393 1.040 30 40 FDEB C=CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(OC)ccc2OC)C1 5008459 HRAKKSGDWNRRDM-CYBMUJFWSA-N 368.455 1.407 30 40 FDEB Cc1ccc([C@H]2C3=C(CCCC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1 4318789 OPCPMGUMOMBWKQ-HNNXBMFYSA-N 351.406 1.957 30 40 FDEB CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\SC(=O)NC2=O)o1 409137032 SXEAPCIHIIIPFO-XFFZJAGNSA-N 355.397 1.279 30 40 FDEB N#Cc1ccc2nc(CO[C@H]3CN(C(=O)c4cnccn4)C[C@H]3F)[nH]c2c1 96112057 WFQQMEUAWQDIKK-WBMJQRKESA-N 366.356 1.604 30 40 FDEB biogenic,in-vitro CC(C)(C)S(=O)(=O)[C@H]1CCN(S(=O)(=O)c2ccccc2C#N)C1 96103451 NJIZGBRFPXPRFQ-ZDUSSCGKSA-N 356.469 1.535 30 40 FDEB CCN(CC)c1ccc([C@@H]2[C@H](C#N)C(=O)NC(=O)[C@@H]2[n+]2ccccc2)cc1 5014815 UJIQBQSDUPGAQL-IPMKNSEASA-O 363.441 1.941 30 40 FDEB COc1cc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCO)ccc1O 103511674 DCNBXYWQSUBWDH-IDTYTIONSA-N 359.334 1.408 30 40 FDEB COc1cc(CNC(=O)CCc2c(C)nc3c(C#N)cnn3c2C)ccn1 25090097 BZMCTNUVIBEMDY-UHFFFAOYSA-N 364.409 1.870 30 40 FDEB CCN1/C(=N\C(=O)Cc2ccccc2Cl)S[C@@H]2CS(=O)(=O)C[C@H]21 101314974 FJQKVEGUOYMOIS-BREGNPSQSA-N 372.899 1.999 30 40 FDEB COc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2c1c(=O)n(C)c(=O)n2C 4318787 DLEFJJYRJJFHFW-HNNXBMFYSA-N 367.405 1.657 30 40 FDEB N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 6660153 LLAANVIEEMIHIU-QPEQGOCJSA-N 369.855 1.855 30 40 FDEB COc1cccc([C@H]2/C(=C(\C)O)C(=O)C(=O)N2CCCN2CCOCC2)c1 8463014 IBDCIZLBNRPVOR-DNKLCNGGSA-N 374.437 1.702 30 40 FDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCc1nnc2n1CCCCC2 40012925 KURGUVZFDJMNIJ-UHFFFAOYSA-N 368.441 1.430 30 40 FDEB N#Cc1c(N)sc2c1CCN(C(=O)c1cccc(-n3cncn3)n1)C2 1603038881 KDZHWWUUIDAJRN-UHFFFAOYSA-N 351.395 1.376 30 40 FDEB CCOc1cc(/C=N/n2nnnc2N)cc(Br)c1OCC 16688362 QZOKBWLUQHRWIB-VIZOYTHASA-N 355.196 1.697 30 40 FDEB Cc1nc(/N=C(\N)N2CCC(Cc3ccccc3)CC2)[nH]c(=O)c1CCO 19819792 RBKIYJNDKUXPME-UHFFFAOYSA-N 369.469 1.514 30 40 FDEB Cc1nnc(/N=C(\O)CN2CC(c3nc(-c4cnccn4)no3)C2)s1 49485794 WPOSGOLCSFZEOK-UHFFFAOYSA-N 358.387 1.374 30 40 FDEB C=CCNC(=O)NC(=O)CN1CCC[C@H]1C(=O)Nc1ccc(OC)cc1 52714585 MRGLVNQBLUZTQY-HNNXBMFYSA-N 360.414 1.110 30 40 FDEB O=C1c2ccccc2/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])N1CO 104089016 QUPYSDHWNVEJGO-SAPNQHFASA-N 357.282 1.682 30 40 FDEB Cc1ccc(S(=O)(=O)N=C2NCN(CCc3ccccc3)CN2)cc1 19324236 USVBXQLYSJPYEK-UHFFFAOYSA-N 358.467 1.692 30 40 FDEB CCN(CC)[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccccc1 14159932 AVJKDGRVAIRCJZ-INIZCTEOSA-N 355.442 1.451 30 40 FDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OCC(=O)N1CCCCCC1 7673810 VYORESPZKCXTSN-UHFFFAOYSA-N 359.426 1.742 30 40 FDEB C/C(=N\C[C@H](O)CO)c1c(O)c2ccccc2n(-c2ccccc2)c1=O 100370372 LFCDDBGLJOXGGZ-PCXKXAPESA-N 352.390 1.859 30 40 FDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 17044077 HBKOIPNJBDGDQW-ZJWOPCONSA-N 358.872 1.957 30 40 FDEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl 101299301 QVYGNFAJEGVHKV-UWLOGMJLSA-N 374.871 1.588 30 40 FDEB Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccco2)c(C)n1 102741073 QJJZLYWSQYRCON-UYTDBDHRSA-N 370.409 1.670 30 40 FDEB C=C(Cl)COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(C)c(C)c1 48234153 XJJAQURRGWLQBC-HIFRSBDPSA-N 373.858 1.723 30 40 FDEB C#CCn1/c(=N\C(=O)c2cnccn2)sc2c(OC)ccc(OC)c21 100875988 SCVKONNZKQDMEB-LVZFUZTISA-N 354.391 1.884 30 40 FDEB CN1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NC2CC2)CC1 2227253 HDEZEHGMCZFFPV-AWEZNQCLSA-N 350.426 1.267 30 40 FDEB COc1ccc(S(=O)(=O)/N=C(\O)[C@@H](C)NC(=O)c2ccoc2)cc1 48584852 LJCRQXUWBUTHRT-SNVBAGLBSA-N 352.368 1.752 30 40 FDEB Cc1csc(=O)n1CC(=O)O[C@@H](C)C(=O)NC1(C#N)CCCCC1 7699569 MTXJVFZVXNMOIG-LBPRGKRZSA-N 351.428 1.493 30 40 FDEB N#Cc1ccc(/C=C/C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 7987893 ZPBXQKPPTOEUCW-JXMROGBWSA-N 355.419 1.578 30 40 FDEB CNC(=O)c1ccc([C@H]2CCCCN2CC(=O)N[C@@](C)(C#N)C2CC2)n1C 548680126 ITYCMXAHYDQFOY-UZLBHIALSA-N 371.485 1.720 30 40 FDEB N#Cc1ccc(OC[C@]23COC[C@H]2CN(C(=O)Cc2ccco2)C3)nc1 96109120 UAANXICYDUJMNA-BEFAXECRSA-N 353.378 1.643 30 40 FDEB C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccc(OC)c(Cl)c2)C1=O 5806725 YXTXTWRCNFAKIA-UHFFFAOYSA-N 351.746 1.264 30 40 FDEB N#Cc1cnc(N2CCN(c3ccc(-n4cccn4)nn3)CC2)c(Cl)c1 1889146236 BDCFUNIIPKGHMA-UHFFFAOYSA-N 366.816 1.909 30 40 FDEB CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1cccc(OC)c1 17027628 DEAUCJYPJCFMPE-QPRSIOOTSA-N 368.480 1.702 30 40 FDEB C[C@H]1CN(S(=O)(=O)CCNc2ccc(C#N)cc2[N+](=O)[O-])C[C@H](C)O1 40091256 GCQBXADRAVIDET-RYUDHWBXSA-N 368.415 1.317 30 40 FDEB N#CCCN(Cc1ccccn1)C(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 100821363 PBPYWBWSKDFGBP-DFEHZGFQSA-N 364.405 1.131 30 40 FDEB C/C(=N/NC(=N)N)c1ccc2c(c1)Cc1cc(/C(C)=N/NC(=N)N)ccc1-2 8648927 VJFYJCMGJWHYIT-KDWDADFLSA-N 362.441 1.672 30 40 FDEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N3CCCC3)nnc12 3312536 RDJZSFOCANYOID-UHFFFAOYSA-N 369.450 1.945 30 40 FDEB CCOc1cc(C#N)ccc1OCC(=O)N1CCN(c2cnccn2)CC1 11545599 KYOPLMIUZDUTMQ-UHFFFAOYSA-N 367.409 1.475 30 40 FDEB CS[C@@H]1C(C(=O)C(F)(F)F)=C(CC(=O)O)C(=O)N1C[C@@H]1CCCO1 62716403 VIMZLNMUGPOZJN-WPPNPWJKSA-N 367.345 1.599 30 40 FDEB O=C1NC(=S)N=C(O)/C1=N/Nc1ccc(Br)cc1C(=O)O 16996459 CFEQTIWNFYFQHI-UHFFFAOYSA-N 371.172 1.286 30 40 FDEB C#CCN(C)Cc1nc(C2(O)CCN(C(=O)NCCC)CC2)cs1 225470395 VBAZJIIMQINRLK-UHFFFAOYSA-N 350.488 1.611 30 40 FDEB biogenic,in-vitro COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H]2c3ccccc3[C@H]1[C@]2(C#N)C(=O)OC 253618244 UBGCZCPWHWFJNO-HLFSEMCJSA-N 371.345 1.338 30 40 FDEB C/C(O)=C1/C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(F)c1 101152634 UKEGFZHJMPRDBX-NOCRFKNCSA-N 362.401 1.832 30 40 FDEB CCn1cc(/C=C/C(=O)c2c(O)n(C)c(=O)n(C)c2=O)c2ccccc21 5369430 HDRIKDHTDRJCHU-MDZDMXLPSA-N 353.378 1.660 30 40 FDEB COc1ccc(OC)c(/C=N/N2C(=N)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 8991168 AGBSZHZCXGCLJD-ZZZYCQEPSA-N 355.441 1.187 30 40 FDEB Cc1nc([C@H]2CN(C)CC23CN(C(=O)c2cccc(F)c2C#N)C3)n[nH]1 1775958368 URTLPTMLEYMHND-CQSZACIVSA-N 354.389 1.295 30 40 FDEB C[C@@H](CN1CCOCC1)N(C)S(=O)(=O)Cc1ccc(F)cc1C#N 296435864 WKRGIADYRQZRGH-ZDUSSCGKSA-N 355.435 1.180 30 40 FDEB Cc1cc(CN2CC3(C[C@H](COc4ccc(C#N)cn4)CN3C)C2)no1 585093960 SYFMQXLQMILCBC-INIZCTEOSA-N 353.426 1.835 30 40 FDEB N#Cc1cccnc1N1CCN(Cc2nnc([C@H]3CCCOC3)o2)CC1 591693113 FHJMOXRXQLPVHN-HNNXBMFYSA-N 354.414 1.552 30 40 FDEB C=CCN1CCO[C@H]2CN(C(=O)c3c(C)nc4ccccn34)CC[C@H]2C1 1565551344 CNQYIOZJBGFKOV-IRXDYDNUSA-N 354.454 1.992 30 40 FDEB Cn1cc(C#N)cc1C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 79047731 PDMDJVCZUYCXTR-UHFFFAOYSA-N 372.450 1.185 30 40 FDEB CC(C)N(C(=O)Cn1c(=O)c(C#N)c2n(c1=O)CCC2)c1ccccc1 7862316 JWJVBEYZOUZKGQ-UHFFFAOYSA-N 352.394 1.269 30 40 FDEB CC1(C)OB([C@H]2CCN(C(=O)N3CCN4CCOC[C@@H]4C3)C2)OC1(C)C 1776007668 SJRWPKWHNBVIEF-GJZGRUSLSA-N 365.283 1.291 30 40 FDEB Cn1cnc2c(N3C[C@@H]4CN(C(=O)c5cccc(C#N)c5)C[C@H]4C3)ncnc21 1888897222 UJNHQYUFAFKSNS-HZPDHXFCSA-N 373.420 1.443 30 40 FDEB C=CCc1c(COC)nc(N2CCN(C(=O)c3ccco3)CC2)[nH]c1=O 22448688 KCHIHGLNBMDUIS-UHFFFAOYSA-N 358.398 1.200 30 40 FDEB N#CCCN(/N=C/c1cccc(O)c1O)C1=NS(=O)(=O)c2ccccc21 4575355 HVUBFAZBFQFTKR-YBFXNURJSA-N 370.390 1.796 30 40 FDEB CCOC(=O)c1sc(N)c(C#N)c1CN1CCC(C(=O)OC)CC1 16516934 WKMUMUBLFYAGAS-UHFFFAOYSA-N 351.428 1.764 30 40 FDEB N#Cc1ccc(O[C@@H]2CN(C(=O)c3ccnnc3)Cc3cccn3C2)nc1 306133526 MNZYAPXEORKDJS-KRWDZBQOSA-N 360.377 1.648 30 40 FDEB CN(C)c1ccc([C@H]2CCCN2S(=O)(=O)c2ccccc2C#N)nn1 591604113 CYFIJVKOCIIICF-OAHLLOKOSA-N 357.439 1.940 30 40 FDEB CC(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc2c(c1)OCO2 4170681 RMGHEIKFVOKUDE-QGZVFWFLSA-N 374.393 1.032 30 40 FDEB COC(=O)c1cc(C#N)c(=O)n(Cc2ccn(-c3cccc(F)c3)n2)c1 58185810 XNNHYWTYEKASLY-UHFFFAOYSA-N 352.325 1.880 30 40 FDEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C)c1C 101310737 YTKMBPNKEKUFMJ-OVZRNVPMSA-N 368.480 1.551 30 40 FDEB C=CCn1c(=O)c2c(nc3n2C[C@H](C)CN3Cc2ccccc2)n(C)c1=O 4249318 NIBNFDNRFDBJOY-CQSZACIVSA-N 365.437 1.739 30 40 FDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(C)=O)c1 5340873 QAPNDUMWKBSUFK-JHBCDZEYSA-N 352.437 1.511 30 40 FDEB C=CCn1c(=O)n(CC(=O)O)c(=O)c2c3c(sc21)COC(C)(C)C3 6760239 ZAEADXVYECETTI-UHFFFAOYSA-N 350.396 1.347 30 40 FDEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1O 222251197 SKYKGDXCMYRMOX-CFYTXWCESA-N 353.334 1.687 30 40 FDEB CC1(C)OB([C@H]2CCN(C(=O)N3CCN4CCOC[C@H]4C3)C2)OC1(C)C 1776007670 SJRWPKWHNBVIEF-LSDHHAIUSA-N 365.283 1.291 30 40 FDEB CC(C)(C)C(=O)ON1CCN(C(=O)OCc2ccccc2)[C@@H](C(=O)O)C1 12359345 LCSRJDYJFIWKSV-CQSZACIVSA-N 364.398 1.898 30 40 FDEB CCOC(=O)C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)OCC 16682255 JULJHHPMHVGLLS-LFIBNONCSA-N 368.302 1.787 30 40 FDEB C=CCOc1ccccc1/C=C1\SC(=S)N([C@H](CO)C(=O)O)C1=O 5373770 RSGQXMJBEMTGSU-JYVXZMADSA-N 365.432 1.898 30 40 FDEB C=CCNC(=O)CCCCCn1c(=O)[nH]c2cc(C(=O)OC)ccc2c1=O 2952072 QWYAUWJHHIIFBU-UHFFFAOYSA-N 373.409 1.339 30 40 FDEB O=C1CCCC2=C1[C@H](c1ccccc1[N+](=O)[O-])c1c([nH]c(=O)[nH]c1=O)N2 951790 YJSDPFARTUKFMV-LBPRGKRZSA-N 354.322 1.536 30 40 FDEB C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=Cc3cc(OC)ccc3N1[C@H]2C(C)=O 248381797 VBKZIUNJDQWOPM-XSLAGTTESA-N 352.390 1.655 30 40 FDEB Cc1cc(/C=N/NC(N)=S)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1 59248703 CTTSCOCIJHIGQT-CNHKJKLMSA-N 360.395 1.658 30 40 FDEB CCOC(=O)C(=NNc1c(C)n(C)n(-c2ccccc2)c1=O)C(=O)OCC 103550857 PQPPIPZKSNXLAL-UHFFFAOYSA-N 374.397 1.379 30 40 FDEB N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl 101299209 ONAPRZMAZYXQKB-AAGTZJIKSA-N 369.855 1.855 30 40 FDEB O=C(O)CCNC(=O)C[C@H]1S/C(=N/N=C/C=C/c2ccccc2)NC1=O 4304712 RHFIQFYSCHARNQ-WCRDLVAASA-N 374.422 1.254 30 40 FDEB COc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 225635547 WICWUDVVBHZUFC-ZQIUZPCESA-N 369.439 1.668 30 40 FDEB C/C1=C\[C@@H]2[C@H](C/C=C(\CO)[C@H](O)[C@H]3[C@@H](O)[C@@H](C)C[C@]3(O)C1=O)C2(C)C 299817865 XKXYJTIBKZGIPR-GLPNUTAPSA-N 350.455 1.205 30 40 FDEB biogenic,in-vitro COc1ccc(CCNC(=O)N2CC[C@@H](Oc3nccnc3C#N)C2)cc1 225803963 HVBAGRQOYCOEEP-MRXNPFEDSA-N 367.409 1.762 30 40 FDEB C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(\C)C[C@@H](OC(=O)/C(=C\CO)CO)[C@@H]12 104200758 VWJYWGYJIDQUEG-SDJPKBMDSA-N 362.422 1.984 30 40 FDEB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)OCC#N)c12 7783471 UJXYZSYUUZUTPQ-GFCCVEGCSA-N 374.422 1.657 30 40 FDEB COC(=O)c1ccc([C@@H]2C3=C(CCCC3=O)Nc3c(C(N)=O)cnn32)cc1 40267175 PNPNNYXDPRMKBP-MRXNPFEDSA-N 366.377 1.791 30 40 FDEB N#Cc1cccc(N2CCOC[C@]3(CCCN(c4nncs4)C3)C2)n1 96229092 BVOBATDNTRWRLB-QGZVFWFLSA-N 356.455 1.928 30 40 FDEB CSc1ncc(C#N)c(N2CCC(N(C)S(=O)(=O)C3CC3)CC2)n1 2086887070 WCDSLWUTBADBOV-UHFFFAOYSA-N 367.500 1.463 30 40 FDEB COc1cccc(NC(=O)CN(c2cccc(C#N)c2)S(C)(=O)=O)c1 23617033 SMMOGTSHRFMJIB-UHFFFAOYSA-N 359.407 1.972 30 40 FDEB N#Cc1ccc(/C=C2\SC(=S)N(N3C(=O)[C@H]4C[C@H]4C3=O)C2=O)cc1 4107814 RZUWDHRMPDLLRF-CLDWFZNASA-N 355.400 1.679 30 40 FDEB O=C(O)C[C@@H]1S/C(=N\N=C\c2ccc(Br)s2)NC1=O 5781199 AFROSEMYZNHCMC-JSTDCQMXSA-N 362.230 1.907 30 40 FDEB Cc1nn(CC(=O)N2c3ccccc3NC(=O)C2(C)C)c(=O)c(C#N)c1C 7442315 JVYPCHOOXBLUNI-UHFFFAOYSA-N 365.393 1.496 30 40 FDEB C=CCN1C(=O)c2ccc(C(=O)NCC(C)(C)N3CCOCC3)cc2C1=O 32971753 JCUNMSBMDLPULV-UHFFFAOYSA-N 371.437 1.309 30 40 FDEB N#C[C@]1(CO)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc2c(c1)OCO2 218153166 XCNFGRPRIJTOIM-OKZBNKHCSA-N 357.387 1.857 30 40 FDEB Cc1ccc(N2CC[C@H](c3n[nH]cc3CNC(=O)C#CC(C)C)C2)nn1 1775960146 VCNIAFZWIWCYMJ-HNNXBMFYSA-N 352.442 1.778 30 40 FDEB Cc1ncsc1C(=O)NC1CCN(CC(=O)N(C)C(C)(C)C#N)CC1 51100107 WERSZGUHOKZHDL-UHFFFAOYSA-N 363.487 1.406 30 40 FDEB C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1C 13654875 OWNBADKNKPICHS-SVKSVNOTSA-N 354.453 1.181 30 40 FDEB N#Cc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)c([N+](=O)[O-])c1 169683828 FZBYXJYYJAGPKD-FGSXFYGDSA-N 350.334 1.998 30 40 FDEB C[C@@H](N/N=C(\S)N1CCN(c2ccccn2)CC1)c1cccc[n+]1[O-] 6443331 IUXZGDMEPCDYEL-CQSZACIVSA-N 358.471 1.389 30 40 FDEB N#Cc1cccc(N2CCOC[C@@]3(CCCN(C(=O)C4CC(O)C4)C3)C2)c1 1614935026 SVJOIYYLJKJMQI-XTXLOEGASA-N 369.465 1.775 30 40 FDEB C=CCNC(=O)[C@H](C)N1CCCN(S(=O)(=O)c2ccc(C)cc2)CC1 24953856 HEKODEQOPQPVEE-INIZCTEOSA-N 365.499 1.382 30 40 FDEB C=CCNC(=O)[C@@H](CCSC)NC1=NS(=O)(=O)c2ccccc21 14123039 FXWFYOIYIPCHTL-GFCCVEGCSA-N 353.469 1.149 30 40 FDEB Cc1noc(C)c1CN1C[C@@H](F)C[C@H]1CNC(=O)c1ccc(C#N)cn1 548022880 TYKUYXTXXKBZKO-GJZGRUSLSA-N 357.389 1.901 30 40 FDEB N#Cc1ccc(CN2CC[C@H](NC(=O)c3onc4c3CCCC4)C2=O)cc1 597560613 AAZCFEYDKDOLBT-KRWDZBQOSA-N 364.405 1.956 30 40 FDEB CNC(=O)[C@@H]1CC(=O)N(C2CN(Cc3ccc(C4(C#N)CC4)cc3)C2)C1 685940938 KZNFDIYKMSYYEB-OAHLLOKOSA-N 352.438 1.020 30 40 FDEB N#CCN(CC#N)C(=O)CCSc1nnc(NC[C@@H]2CCCO2)s1 58439075 JMZRTOGCMVGRFW-NSHDSACASA-N 366.472 1.487 30 40 FDEB C/C(=N\N=C(/C)c1nnn(-c2nonc2N)c1C)c1cccc([N+](=O)[O-])c1 15162229 RXHXOXGFPKYPHK-YPOGWSRFSA-N 369.345 1.682 30 40 FDEB N=C(N/N=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1)N[N+](=O)[O-] 3087804 LZJBKCBKMYNOLU-OMCISZLKSA-N 351.706 1.938 30 40 FDEB O=C(O)C[C@H]1S/C(=N/N=C\c2ccc(Br)cc2)NC1=O 9189446 BWOUJPRBGHSJCP-WFNNLQEBSA-N 356.201 1.845 30 40 FDEB COc1cc(Cl)ccc1N1/C(=N/C(C)=O)S[C@H]2CS(=O)(=O)C[C@@H]21 5370351 JMUYFTGQHDARLM-JCUXOLLJSA-N 374.871 1.970 30 40 FDEB COc1cccc(N2C(=O)NC(=O)[C@H](/C=N\Cc3ccccn3)C2=O)c1 408531319 GRHIJSLVENNQPT-VUQQOUJSSA-N 352.350 1.560 30 40 FDEB C=CCN1C(=O)[C@@H]2[C@H](CC(C)C)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2C1=O 230044785 UODRRSHNGLIZDL-QCBUCWTNSA-N 353.422 1.639 30 40 FDEB N#Cc1ccc(S(=O)(=O)N2CC[C@@H](N3C(=O)CSC3=O)C2)cc1 238872212 NEJKEJLBGUSFQD-LLVKDONJSA-N 351.409 1.017 30 40 FDEB C=CCNC(=O)NC(=O)CN1CCN(Cc2ccc(Cl)s2)CC1 23334523 NAUATQBBQSGZGI-UHFFFAOYSA-N 356.879 1.531 30 40 FDEB Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)n1C 23557863 OKDXTEPFOOSBSS-UHFFFAOYSA-N 372.450 1.352 30 40 FDEB COC(=O)/C(=N/O)[C@@H](C(=O)C=C(C)C)C(=O)C(=O)Nc1ccccc1C 104291763 KMLZUNUPNDWMJH-DUHXBFFASA-N 360.366 1.657 30 40 FDEB COc1ccc(C(=O)C2=C(CC(=O)O)C(=O)N(C)[C@H]2SC)c(OC)c1 62716214 UNVGHUCHJIGBMH-KRWDZBQOSA-N 365.407 1.819 30 40 FDEB C=CCNC(=O)c1ccc(C)c(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1 6739174 AXZRPJKILZMZFP-UONOGXRCSA-N 365.480 1.591 30 40 FDEB C=CCNC(=O)[C@@H](C)OC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1 7820625 CUYHTLDEIPIEDF-CYBMUJFWSA-N 362.401 1.912 30 40 FDEB COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)cc1O 18199419 DEFTVQWCSKJXGO-CYBMUJFWSA-N 355.350 1.342 30 40 FDEB C#C[C@H]1CCCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)C1 521396758 YCIWZYWYPUMILD-DLBZAZTESA-N 360.479 1.959 30 40 FDEB CC/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)S1 5943512 KESXPLVCWUZVSH-NSHDSACASA-N 352.372 1.540 30 40 FDEB CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)cc1 16741078 IDKMHSGMXDZUFH-MMEFHMBZSA-N 354.453 1.707 30 40 FDEB O=C1C(=O)N(CCOCCO)[C@H](c2ccccc2)/C1=C(\O)c1ccco1 102890164 XVGISHXYPGJRDF-IBOXJLQUSA-N 357.362 1.710 30 40 FDEB N#Cc1cnn(C(=O)c2ccc(S(=O)(=O)Nc3cccs3)cc2)c1N 12560685 XZASWJMPUKJNNX-UHFFFAOYSA-N 373.419 1.888 30 40 FDEB CCOC(=O)c1ccc(NC(=O)CO/N=C2\CCCc3nonc32)cc1 1429001 PQNUWFXIYZUZKM-CPNJWEJPSA-N 358.354 1.942 30 40 FDEB C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CN 21302888 BRJGPFREWPLMRN-ZPOLXVRWSA-N 357.450 1.732 30 40 FDEB COC(=O)C[C@H]1S/C(=N\c2nc[nH]c2C(N)=O)N(c2ccccc2)C1=O 4817906 KWCRWBGOSDEANQ-CMKJFOMVSA-N 373.394 1.208 30 40 FDEB N#C[C@]12C(N)=NC3(OCCO3)[C@@]1(C#N)[C@@H]2c1ccccc1Br 15023341 UXSXWGYSZGDEQT-XBFCOCLRSA-N 359.183 1.638 30 40 FDEB COc1ccc(CN2CNC(=NS(=O)(=O)c3ccc(C)cc3)NC2)cc1 19327793 LPPRAXLTWZAJFD-UHFFFAOYSA-N 374.466 1.658 30 40 FDEB N#Cc1cccc(N2CCC[C@]3(CN(C(=O)[C@H]4CCCO4)CCO3)C2)c1 96226296 RDUYMXODKJWHMG-UYAOXDASSA-N 355.438 1.935 30 40 FDEB C=CCNc1nc(Cl)nc(N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)n1 4151834 URGAGVIUDSOEPP-NEPJUHHUSA-N 358.833 1.908 30 40 FDEB C=CCn1c(=O)c2c(nc3n(C[C@H]4CCCO4)c(C)c(C)n23)n(C)c1=O 4314283 RQALSBBLOAVJDZ-CYBMUJFWSA-N 357.414 1.131 30 40 FDEB Cc1cc(N2CCN(c3ccnc(C#N)c3)CC2)nc(N2CCOCC2)n1 2086884478 YSSZWUVNIKFHMZ-UHFFFAOYSA-N 365.441 1.215 30 40 FDEB N#Cc1nc(COc2ccc3c(c2)OCO3)oc1NCCN1CCOCC1 31807582 FDEYWLOUVZPPMH-UHFFFAOYSA-N 372.381 1.598 30 40 FDEB CC(C)OC(=O)C[N+](C)(C)CCN1C(=O)[C@@H]2CC=C(Cl)C[C@H]2C1=O 105962000 HUKYINNMCRPEPZ-ZIAGYGMSSA-N 357.858 1.532 30 40 FDEB N#CCCNC(=O)CN(c1nccs1)S(=O)(=O)c1ccccc1 12981348 KEICQCBUANJAIK-UHFFFAOYSA-N 350.425 1.368 30 40 FDEB CC(=O)OC[C@@]12CCC(C)=C[C@@H]1O[C@@H]1[C@@]3(CO3)[C@@]2(C)[C@H]2OC(C)=N[C@]12O 5648832 VPAFCFZXLOFBST-RACUFNBBSA-N 363.410 1.338 30 40 FDEB Cc1ccc([C@H](O)/C(=N/N)c2nc3ccc([N+](=O)[O-])cc3nc2O)cc1 18036605 BHJGXHBRCHDZJQ-YIRPMMGJSA-N 353.338 1.948 30 40 FDEB CCOC(=O)C1=C(C)N/C(=N\[N+](=O)[O-])N[C@@H]1c1ccc(O)c(OCC)c1 6155429 ZMUGAXUQOVVORH-CQSZACIVSA-N 364.358 1.410 30 40 FDEB N#Cc1ccc(N2C[C@H]3CN(C(=O)Cn4nnc5ccccc54)C[C@H]3C2)nc1 1888914184 LJMKVFPLQMCJPB-IYBDPMFKSA-N 373.420 1.293 30 40 FDEB N#Cc1ccnc(N2CCC(N3CC(=O)N(CC(F)(F)F)C3=O)CC2)c1 2298034105 YQSJXDOTZVZQGD-UHFFFAOYSA-N 367.331 1.749 30 40 FDEB COc1ccc(NC(=O)C[C@H](CN2CCN(CCC#N)CC2)C(=O)O)cc1 71280995 IPZDPAJMYMNRES-OAHLLOKOSA-N 374.441 1.256 30 40 FDEB C=C(C)C(=O)O[C@@H]1C[C@]23O[C@H]2CC/C(=C\[C@H]2OC(=O)C(=C)[C@@H]21)CO[C@@H]3O 104107839 ZGXVZQZFVYSUDU-VUXZHISNSA-N 362.378 1.169 30 40 FDEB COc1ccccc1N1/C(=N/C(=O)C(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 5340031 JVYGGLOTVXCEQC-HOUNFRTDSA-N 368.480 1.953 30 40 FDEB CC(C)[C@](C)(C#N)NC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O 8890253 VJEVFORZVVAVRN-RBUKOAKNSA-N 354.410 1.434 30 40 FDEB COCCNc1ncc2c(n1)CC[C@@H](NC(=O)c1cccc(C#N)c1)C2 306133029 LZLRJAPQFIPCTE-MRXNPFEDSA-N 351.410 1.694 30 40 FDEB C[C@@H](NC(=O)/C=C/c1ccccc1)/C(O)=N/S(=O)(=O)c1cccnc1 48532039 NGYQYBPLDWZSCQ-WTNCMQEWSA-N 359.407 1.945 30 40 FDEB Cc1nn(C)cc1[C@H](C)NC(=O)N1CCN(c2ccc(C#N)cn2)CC1 75982983 VNDNDSAIEJJCNJ-ZDUSSCGKSA-N 353.430 1.588 30 40 FDEB C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1C 13654873 OWNBADKNKPICHS-QNHZLKPWSA-N 354.453 1.181 30 40 FDEB COC(=O)[C@@]1(CC(=O)/C=C/c2ccccc2)N=C(S)NC(=O)[C@H]1C#N 6384891 PJKIWICNULDAQC-CIGRPSKPSA-N 357.391 1.126 30 40 FDEB CCOC(=O)c1cc([C@@](O)(C(=O)OC)C(F)(F)F)c(/N=C/N(C)C)o1 18085272 REDYANPFIXYPAJ-BPGOPIFBSA-N 366.292 1.601 30 40 FDEB C=CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)c(C)c2)C1 9973758 BIKRKOWNPKZVNF-CQSZACIVSA-N 352.456 1.707 30 40 FDEB C=C1C(=O)O[C@@H]2[C@H](O)[C@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@H](OC(=O)C=C(C)C)[C@@H]12 13339168 QQEQKSVDPDNRRR-QNRLMITESA-N 360.406 1.734 30 40 FDEB biogenic N#Cc1ccc(CN2CCC(N[C@H]3C[C@@H](O)[C@@H]3n3cccn3)CC2)cc1 594947944 KCJZATDYHWSGLB-XUVXKRRUSA-N 351.454 1.683 30 40 FDEB C[C@H]1CN(c2oc(/C=C3/SC(=S)N(C)C3=O)nc2C#N)C[C@H](C)O1 2402858 CNRGORLNIYSURE-SIHYDZPCSA-N 364.452 1.991 30 40 FDEB O=S(=O)(c1cccc(/C(O)=N/c2nnn[nH]2)c1)N1CCCCCC1 82087536 ZWMVUEUOFIMOHZ-UHFFFAOYSA-N 350.404 1.401 30 40 FDEB C=CCNC(=O)NC(=O)[C@@H](C)N[C@@H]1CCO[C@H]1c1ccc(F)c(F)c1 602917960 JWCCCHYQIUEJOL-KMUNFCNLSA-N 353.369 1.785 30 40 FDEB CN1CCN(CC#CCOC2CCN(c3ccc(C#N)nc3)CC2)CC1 1889099131 RTDYROVWICHLRH-UHFFFAOYSA-N 353.470 1.189 30 40 FDEB CCOC1(OCC)N=C(N)[C@@]2(C#N)[C@H](c3ccc(OC)c(OC)c3)[C@@]12C#N 19933205 KNEKXRYDDQMOLY-CGTJXYLNSA-N 370.409 1.919 30 40 FDEB C=CCNC(=O)c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1 33325314 DQMRVXZXCMQRNS-NSHDSACASA-N 351.453 1.887 30 40 FDEB N#Cc1nc(CC(=O)c2ccccn2)c(CC(=O)c2ccccn2)nc1C#N 1588973 JMPHLGWPNOWFTR-UHFFFAOYSA-N 368.356 1.861 30 40 FDEB Cc1nn(CC(=O)NC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)c(=O)c(C#N)c1C 24764335 WYZPPLYEOFUCED-FIXISWKDSA-N 359.430 1.382 30 40 FDEB NC(=O)c1ccc(N/N=C2/C(=O)N(C(N)=S)N=C2c2ccccc2)cc1 100530574 FESHWUYQBUHUAD-KGENOOAVSA-N 366.406 1.044 30 40 FDEB COc1ccc(N2/C(=N/C(C)=O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 5158657 YJBOFEFGMNTVGD-JCUXOLLJSA-N 374.871 1.970 30 40 FDEB C=CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])cc(OC)c2O)C(=O)NC1=S 4690314 LQMMJMSICKBWOF-UXBLZVDNSA-N 363.351 1.122 30 40 FDEB C=CCN(CC=C)C(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCO3)C1=O 4787529 CRYKHTMSBDCMKA-LJQANCHMSA-N 371.393 1.383 30 40 FDEB C=CCN(C(=O)Nc1ccc(OCCOC)nc1)[C@@H]1CCS(=O)(=O)C1 95964339 XCURMALEESRTQF-CQSZACIVSA-N 369.443 1.314 30 40 FDEB C=N[C@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)O)c1ccccc1 13298644 FZECHKJQHUVANE-FUTJPDQTSA-N 361.423 1.060 30 40 FDEB biogenic,in-vitro N#Cc1ccc(S(=O)(=O)N2CCC[C@H](Oc3nccnc3C#N)C2)cc1 225491490 HRKFJTICKKUIRK-AWEZNQCLSA-N 369.406 1.452 30 40 FDEB COCCn1c(C#N)cc(N)c1N1CCN(c2ccc3c(c2)OCO3)CC1 225871693 HIZIHOVLASFCQD-UHFFFAOYSA-N 369.425 1.644 30 40 FDEB N#Cc1ccc(CN2CC[C@H](NC(=O)N[C@@H]3CCCC[C@H]3O)C2=O)cc1 190281267 JHRJNSXIVGVHNQ-IXDOHACOSA-N 356.426 1.262 30 40 FDEB N#Cc1nccnc1O[C@H]1CCCN(C(=O)c2cnc(O)c(Cl)c2)C1 225486246 ZJNJGFPFNYDHOD-NSHDSACASA-N 359.773 1.786 30 40 FDEB Cn1ccnc1CN1CCC[C@H]1c1cnc(Nc2ccc(C#N)nc2)cn1 585293759 LWCVNBWDTJMJOI-KRWDZBQOSA-N 360.425 2.557 30 40 FDEB Cc1cc(N2CCN(c3cccc(C#N)n3)CC2)nc(N2CCOCC2)n1 1888849955 VWDXIWXRMZQVKU-UHFFFAOYSA-N 365.441 1.215 30 40 FDEB CSc1ncc(C#N)c(N2CCC[C@@H](C(=O)N3CCSCC3)C2)n1 1889102651 BPVDUOISCUSFLX-GFCCVEGCSA-N 363.512 1.862 30 40 FDEB CCOC1(OCC)N=C(N)[C@@]2(C#N)[C@@H](c3ccc(NC(C)=O)cc3)[C@]12C#N 100157804 JPTLDLHITTZRAB-NXHRZFHOSA-N 367.409 1.860 30 40 FDEB COc1ccc(CN2/C(=N/C(C)=O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 5443544 SSVYEBXYFIUOHG-FEFBVGIVSA-N 354.453 1.312 30 40 FDEB O=C1[C@@H](/N=C(/O)Cn2c(=O)cnc3ccccc32)CCN1C1CCOCC1 329965846 RKTIJRBAJVEROD-HNNXBMFYSA-N 370.409 1.133 30 40 FDEB N#Cc1ccc(S(=O)(=O)Nc2ccccc2-n2cnnn2)cc1Cl 59777442 ZQFGRLNBJQOHSY-UHFFFAOYSA-N 360.786 1.988 30 40 FDEB N#Cc1cnn(C(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1N 6623334 OZINWTMUTCBJRI-UHFFFAOYSA-N 373.419 1.888 30 40 FDEB COc1ccc(OC)c(N2/C(=N\C(C)=O)S[C@H]3CS(=O)(=O)C[C@H]32)c1 100937106 ZWVWEBUVLASKDE-UIUQPETLSA-N 370.452 1.325 30 40 FDEB C=CCNC(=O)NC(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 34886092 JWXYLKDBULKUKS-UHFFFAOYSA-N 370.375 1.839 30 40 FDEB O=[N+]([O-])c1cc2c(cc1/C=N/NC(=S)NC[C@H]1CCCO1)OCO2 3297951 ASCLVPSFADDECV-WTSVEOLSSA-N 352.372 1.301 30 40 FDEB NC(=S)/C(=N\Nc1cccc(Cl)c1Cl)C(=O)N1CCOCC1 4477695 LZHOKJTWUAQAQQ-WOJGMQOQSA-N 361.254 1.906 30 40 FDEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])c(O)cc1O 1529454195 CDGIVGZHGVETBU-AMCVBYMESA-N 369.333 1.393 30 40 FDEB COc1cccc(NC(=O)CN(C)CC(=O)NC2(C#N)CCCCC2)c1 12971574 DFLXXOUMOJJWHC-UHFFFAOYSA-N 358.442 1.908 30 40 FDEB C#CCOc1c(CC=C)cc(C=C2C(=O)NC(=O)NC2=O)cc1OCC 409074314 ZAQCICXPZZNNRI-UHFFFAOYSA-N 354.362 1.575 30 40 FDEB N#CCc1cccc2c1CCN(C(=O)N[C@@H]1CCO[C@H]1C1CCNCC1)C2 685939092 MMVAJHCQJVDGEZ-UXHICEINSA-N 368.481 1.977 30 40 FDEB COC(=O)C(C(=O)CSc1cccc[n+]1[O-])=C1Nc2ccccc2N1 5780002 OBBRILASGOUGJM-UHFFFAOYSA-N 357.391 1.903 30 40 FDEB CCN1CCN(CC#CCOC2CCN(c3cncc(C)n3)CC2)CC1 1889082791 YWFQUPCQZLKJKI-UHFFFAOYSA-N 357.502 1.411 30 40 FDEB CS(=O)(=O)N1CCC[C@@H](C(=O)Nc2sc3c(c2C#N)CCC3)C1 13790099 PQWVBOZBHAHPRI-SNVBAGLBSA-N 353.469 1.719 30 40 FDEB N#Cc1cccc(NC(=O)c2c3c(nn2[C@@H]2CCS(=O)(=O)C2)CCC3)c1 585188666 AUCJXUOFEWWRJC-CQSZACIVSA-N 370.434 1.855 30 40 FDEB Cc1ccc2cc(C#N)c(SCC(=O)Nc3c[nH]c(=O)[nH]c3=O)nc2c1 4849013 AQDBJEPEERILQO-UHFFFAOYSA-N 367.390 1.522 30 40 FDEB Cn1cc(C(=O)NCC2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)cn1 58177809 PWOHHUBTSDCKPV-UHFFFAOYSA-N 366.425 1.966 30 40 FDEB CCOC(=O)N1CCN(C(=O)COC(=O)CCc2ccc(C#N)cc2)CC1 12954909 UNVIFWHGTJHEQW-UHFFFAOYSA-N 373.409 1.335 30 40 FDEB CN(c1cc(C#N)ccn1)S(=O)(=O)c1ccccc1S(C)(=O)=O 97117283 SSQJLPVFRDGVFV-UHFFFAOYSA-N 351.409 1.182 30 40 FDEB N#Cc1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](N)C2CCCCC2)cc1 65734208 KSXWQVQZPDROFY-ZWKOTPCHSA-N 354.454 1.683 30 40 FDEB in-vitro C=CCN1/C(=N/C(=O)Cc2cccs2)S[C@@H]2CS(=O)(=O)C[C@H]21 5321376 CUTWWXKAWXTYEI-LFPJIICWSA-N 356.494 1.574 30 40 FDEB COc1ccc(S(=O)(=O)N=C2NCN(CCc3ccccc3)CN2)cc1 40387142 FVWXKTWBNAUEPL-UHFFFAOYSA-N 374.466 1.392 30 40 FDEB COC[C@]1(C(N)=O)CCCN1Cc1ccc(Br)cc1C#N 591646727 NIPBCMDYFUYHHT-HNNXBMFYSA-N 352.232 1.787 30 40 FDEB O=c1[nH]nc(-c2ccc([N+](=O)[O-])cc2)n1/N=C/c1ccc([N+](=O)[O-])cc1 1652388 WQXQQZYSAJQZFY-CXUHLZMHSA-N 354.282 1.937 30 40 FDEB C#CCn1/c(=N\C(=O)CN(C)S(C)(=O)=O)sc2cc(C)c(C)cc21 100875978 HPLIGDZROKMPKI-WUKNDPDISA-N 365.480 1.272 30 40 FDEB N#CC(C#N)=c1ccc(=C(c2ccc(NCCO)cc2)N2CCCCC2)cc1 3042500 VPKSUCLQTOUOAF-UHFFFAOYSA-N 372.472 1.931 30 40 FDEB C/C(=C\C(=O)c1c(O)c2ccccc2n(C)c1=O)N[C@@](C)(CO)CCO 101153892 WLSXLPWQIHDWEH-FMAYLGMYSA-N 360.410 1.054 30 40 FDEB CN(C)[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccccc1Cl 12909388 FPXFUBDWRMDTRB-AWEZNQCLSA-N 361.833 1.324 30 40 FDEB CCc1ccccc1-n1c(=C(C#N)C#N)s/c(=C\c2ccncc2)c1=O 96920483 SKDLJXJUSNMDHP-WQRHYEAKSA-N 358.426 1.883 30 40 FDEB O=c1cc2c(nn1C/C(O)=N/c1nc([C@H]3CCCO3)n[nH]1)CCCCC2 95479477 XEKYPOCZUYUVCW-CYBMUJFWSA-N 358.402 1.770 30 40 FDEB C=CCN1C[C@@H]2CN(C(=O)c3ccccn3)CCC[C@]2(C(=O)OCC)C1 96055985 WFJHPHZGVRRXJK-UZLBHIALSA-N 357.454 1.985 30 40 FDEB O=C(C1=C(O)C(=O)N(CCNCCO)[C@H]1c1ccccc1)c1ccccc1 20314867 NLFAMKMBDYRYNP-SFHVURJKSA-N 366.417 1.847 30 40 FDEB Cc1ccc(C(=O)NCC(=O)OCC(=O)NC2(C#N)CCCCC2)s1 21169438 ZPZNAEMGRVNTAK-UHFFFAOYSA-N 363.439 1.672 30 40 FDEB C=CCOC(=O)[C@H]1[C@@H](c2ccc(O)c(OC)c2)c2c(O)n[nH]c2C[C@]1(C)O 4908821 GJBZMWJRRQBNBZ-GMBSWORKSA-N 374.393 1.614 30 40 FDEB CCN1/C(=N\C(=O)Cc2ccccc2OC)S[C@H]2CS(=O)(=O)C[C@H]21 101315046 SZFYESHLIRDEGC-VNVZGKBTSA-N 368.480 1.355 30 40 FDEB CCOc1ccc(Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCC#N)cc1 13511296 ANOBGCVSMGHYRR-UHFFFAOYSA-N 354.370 1.479 30 40 FDEB C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OCC)c1OCC(=O)O 409067903 RPHZUTFGSRJLAL-UHFFFAOYSA-N 374.349 1.027 30 40 FDEB N#Cc1cccc(CN[C@@H]2CO[C@H](CNC(=O)c3ccc(F)cc3)[C@H]2O)c1 77264455 QLQXRKCFFWVVQI-QRVBRYPASA-N 369.396 1.345 30 40 FDEB biogenic,in-vitro O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@H]1C[C@H]2CC[C@H]1C2)C1CC1 245228931 JEMRGHJNCSVPJX-VECPITEHSA-N 354.497 1.682 30 40 FDEB Cn1ccnc1CCC(=O)Nc1ccc(N2CCC(O)CC2)c(C#N)c1 1263766568 WXQVJDZGOVGCJV-UHFFFAOYSA-N 353.426 1.824 30 40 FDEB C=C1CC[C@H]2[C@@](C)(CC[C@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1\C(=O)OC[C@@H]1O 19798089 BOJKULTULYSRAS-CYKZAVDFSA-N 350.455 1.963 30 40 FDEB C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccccc1 4291660 IAILNJFUDIMAHM-HNNXBMFYSA-N 367.405 1.645 30 40 FDEB COc1ccc(N2/C(=N/C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 5205391 RWXCQBJCPMJCAN-SZGQWAQFSA-N 366.464 1.707 30 40 FDEB C[C@@H]1CN(c2oc(/C=C3/SC(=S)N(C)C3=O)nc2C#N)C[C@@H](C)O1 15227202 CNRGORLNIYSURE-QLQIUPDISA-N 364.452 1.991 30 40 FDEB Cc1ccc(S(=O)(=O)N/N=C\c2ccc(O)c(S(=O)(=O)O)c2)cc1 35943843 XNPJSJUFYCECCL-DHDCSXOGSA-N 370.408 1.260 30 40 FDEB N#CCOc1ccc(-c2ccnc3nc(N4CCOCC4)[nH]c(=O)c23)cc1 19819822 ITZBQVRSSGTLJP-UHFFFAOYSA-N 363.377 1.724 30 40 FDEB CN(C)S(=O)(=O)ON1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O 226859553 FDQMJTCUJNZXLZ-UHFFFAOYSA-N 365.323 1.082 30 40 FDEB C=CCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 23175247 DQRNJOJKXFUOQH-UHFFFAOYSA-N 366.439 1.161 30 40 FDEB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)OC)C2=O)cc1OC 2812540 FALXPIIQBTYPEW-ZROIWOOFSA-N 361.375 1.917 30 40 FDEB COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2cccnc2)n2nnnc2N1 6228640 PZFQNFDDYXORRD-OAHLLOKOSA-N 362.349 1.393 30 40 FDEB CCC[C@H]1[C@@H](c2ccc(OC)cc2)C(C#N)(C#N)[C@]2(C#N)C[C@@]1(N)NC2=O 102717553 JQQIKQWMRUJFLZ-WBQJQJEBSA-N 363.421 1.927 30 40 FDEB COC(=O)COc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc1 409178326 GOJCQLFFFJLAHD-VLMUCYGXSA-N 368.389 1.770 30 40 FDEB COC(=O)COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1 409362411 VFZZKAFFAURHCJ-UHFFFAOYSA-N 353.334 1.536 30 40 FDEB CN1C[C@H](COc2ccc(C#N)cn2)CC12CN(C(=O)c1ccoc1)C2 585093773 FJHRKMACIQNYLV-OAHLLOKOSA-N 352.394 1.772 30 40 FDEB CCOC(=O)/C(=N/NC1=C(C)[C@H](C)[C@@H](c2ccccc2)C1=O)C(=O)C#N 1554503331 DCPCXALIYDRLBM-XGFCJZSMSA-N 353.378 1.864 30 40 FDEB C=CCN1C(=O)/C(=C/N(C)C)S/C1=N/S(=O)(=O)c1cccs1 18156809 DEOALRGXDMGKRQ-MOWBSHMWSA-N 357.482 1.957 30 40 FDEB C(=N\Nc1cc(N2CCOCC2)nc(N2CCOCC2)n1)\c1cccs1 4714421 QFHPSYCMPWFUCB-AQTBWJFISA-N 374.470 1.657 30 40 FDEB C=CCn1c(=O)[nH]c2cc(C(=O)NCc3ccc(F)cc3)ccc2c1=O 6732982 XEAHNCUQSZTCEF-UHFFFAOYSA-N 353.353 1.945 30 40 FDEB Cc1nn(CC(=O)N(C)C[C@@H]2COc3ccccc3O2)c(=O)c(C#N)c1C 7385156 IHRFVQTULFZVBP-CQSZACIVSA-N 368.393 1.030 30 40 FDEB CC(C)CCn1c(N/N=C\c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 33908450 DMTROXZKYPIMCX-ODLFYWEKSA-N 354.414 1.915 30 40 FDEB CN(C)c1nccc([C@@H]2CN(C(=O)NCc3ccc(C#N)s3)CCO2)n1 582719267 ONBNUEZIICFWDR-HNNXBMFYSA-N 372.454 1.759 30 40 FDEB C=CCN1C[C@@H]2CN(C(=O)c3ccnn3C)CCC[C@]2(C(=O)OCC)C1 585108011 AJVFCBRDYCBAEU-BEFAXECRSA-N 360.458 1.323 30 40 FDEB Cc1cc(N2CCN(c3ccc(C#N)cn3)CC2)nc(N2CCOCC2)n1 1888849937 OMBPKRUFAMSVHO-UHFFFAOYSA-N 365.441 1.215 30 40 FDEB COc1ccccc1CCN/C(N)=N/S(=O)(=O)c1ccccc1F 22625584 UJFXYYMYSXUMJI-UHFFFAOYSA-N 351.403 1.670 30 40 FDEB C=CCOc1ccc(/C=C/C(=O)OCC(=O)N2CCN(C(C)=O)CC2)cc1 7982212 WJPZNUJBKFDWCL-RMKNXTFCSA-N 372.421 1.499 30 40 FDEB CCn1cc(C#N)c(=O)n(C[C@H](O)COCc2ccc(Cl)cc2)c1=O 28919853 WUQGEXOHLOCJAA-HNNXBMFYSA-N 363.801 1.133 30 40 FDEB CS(=O)(=O)OC[C@@H]1[C@@H](c2ccccc2)[C@H]2C[C@H](OS(C)(=O)=O)[C@@H]1C2 104051638 YDQFQYZTWXYECS-OWYFMNJBSA-N 374.480 1.747 30 40 FDEB CCOC(=O)c1sc(NC(=O)Cn2nc(C)c(C)c(C#N)c2=O)cc1C 12814924 LMWQODWVQWHMTB-UHFFFAOYSA-N 374.422 1.917 30 40 FDEB C#CC[C@H](NC(=O)CCCOc1cccc(Br)c1)C(N)=O 89261417 XZWKCAAHJIIIOV-ZDUSSCGKSA-N 353.216 1.602 30 40 FDEB COc1ccc(S(=O)(=O)N=C2NCN([C@@H]3CCCC[C@@H]3C)CN2)cc1 40387106 ZEDXQWDVOMQCEK-XJKSGUPXSA-N 366.487 1.728 30 40 FDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2 5303572 AQPMZZQHBSDRCL-ONWTXVAASA-N 368.436 1.079 30 40 FDEB CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 5325407 QEQGMMLFPOYAEU-WPIBOPBSSA-N 366.508 1.982 30 40 FDEB CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 5484558 HDQPZALVHJSNFY-SZGQWAQFSA-N 352.481 1.940 30 40 FDEB C[C@@H](OC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)Nc1cccc(C#N)c1 5183568 LSPSIGVXESJHGN-LLVKDONJSA-N 362.345 1.979 30 40 FDEB C=CCN1/C(=N/C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 5323590 HTTYIMQAUVHCCW-SZGQWAQFSA-N 366.464 1.348 30 40 FDEB CCOc1cc2c(C#N)c(N3CCC[C@H](C(=O)O)C3)nc(N)c2c(N)n1 40162317 OTAPORMARKBFTQ-VIFPVBQESA-N 356.386 1.366 30 40 FDEB C[N+]1(CC#Cc2ccc(C#CC[N+]3(C)CCOCC3)cc2)CCOCC1 1302536 MHKZCPFAVJURLA-UHFFFAOYSA-N 354.494 1.343 30 40 FDEB C#CCNC(=O)c1cc(C2CC2)nc2c1c(C)nn2[C@@H]1CCS(=O)(=O)C1 12794572 QOFRNABJHGOZST-CYBMUJFWSA-N 372.450 1.340 30 40 FDEB CC(=O)NS(=O)(=O)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1 4699447 JIHZZXGMRJVDPB-CXUHLZMHSA-N 363.351 1.876 30 40 FDEB C=CCNS(=O)(=O)c1cccc(C(=O)N[C@@H]2CCC[C@H]2N(C)C)c1 72295885 ZDLNSUZBHKUYBE-HZPDHXFCSA-N 351.472 1.363 30 40 FDEB CC1CCN(CC(=O)N=C2C=CC(=[S@](=O)(O)NC3CC3)C=C2)CC1 409415998 SLHIZFXVBKJEDP-UHFFFAOYSA-N 351.472 1.409 30 40 FDEB N#Cc1ccc(O[C@@H]2CCN(S(=O)(=O)c3cccc4c3OCC4)C2)nc1 579218365 IUQBIQZJXLGUDK-OAHLLOKOSA-N 371.418 1.730 30 40 FDEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CN 21302860 JOZIFXPZWNBNOQ-VWUMJDOOSA-N 359.466 1.524 30 40 FDEB CCCn1c(N/N=C/c2ccc(OC)cc2)nc2c1c(=O)[nH]c(=O)n2C 3898582 SASXRFHBHSHZMI-VCHYOVAHSA-N 356.386 1.288 30 40 FDEB biogenic C#CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc3cn[nH]c3c2)c1 58167758 ANUVWZBLAUTYQM-UHFFFAOYSA-N 354.391 1.727 30 40 FDEB N#Cc1ccc(N2CCC(C(=O)O[C@H](C(N)=O)c3ccccc3)CC2)nc1 48265736 WTULKVUZFXODNF-SFHVURJKSA-N 364.405 1.939 30 40 FDEB C=C(C)COc1ccc2c(C)c(CC(=O)Nc3nnn[nH]3)c(=O)oc2c1 9134977 UPEHQJJKHDGUCC-UHFFFAOYSA-N 355.354 1.751 30 40 FDEB N#Cc1ccccc1NC(=O)CNc1cc([N+](=O)[O-])ccc1NCCO 6787465 NXKSTKDLDIVLBL-UHFFFAOYSA-N 355.354 1.921 30 40 FDEB COc1ccc(S(=O)(=O)N/N=C\c2ccc([N+](=O)[O-])o2)c(OC)c1 15934353 PRAICIKSJNKOEG-ZSOIEALJSA-N 355.328 1.517 30 40 FDEB COC(=O)c1ccc(NC(=O)Cc2c(C)nc3c(C#N)cnn3c2O)s1 40115026 HMBMPHYKEWOZTC-UHFFFAOYSA-N 371.378 1.644 30 40 FDEB CC(C)=CC(=O)O[C@@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H](O)[C@@H](C)[C@@H]2C=CC(=O)[C@@]21C 4934124 DLISCHVYLYGCNV-HPKNEKRZSA-N 362.422 1.814 30 40 FDEB NS(=O)(=O)c1ccc(N/N=C/c2ccc(C(=O)O)cc2)c([N+](=O)[O-])c1 12555211 XPQWJIDPHPMFBG-LZYBPNLTSA-N 364.339 1.386 30 40 FDEB Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccnc1)C1=C(N2)c2ccccc2C1=O 12633182 MQAVWMNAYWWAJR-CQSZACIVSA-N 372.384 1.644 30 40 FDEB C=CCOc1ccc(CNCCNC(=O)c2nonc2N)cc1OCC 8254461 DFNSETBSYLYKEO-UHFFFAOYSA-N 361.402 1.135 30 40 FDEB CCCCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1 74394900 VIGPCPZKFLWYGI-CQSZACIVSA-N 356.469 1.536 30 40 FDEB CCc1nnc(O)c(C/N=C(/O)N2CCC(c3nncn3C)CC2)c1CC 328738318 HHJVVXQROBVDMU-UHFFFAOYSA-N 373.461 1.729 30 40 FDEB N#Cc1nccnc1O[C@H]1CCN(C(=O)c2ccc(Cn3ccnc3)cc2)C1 225798152 OLIMCPNNWDWYCT-KRWDZBQOSA-N 374.404 1.887 30 40 FDEB CN(C(=O)c1cc(-c2ccccc2)nn1C)C1CN(c2nccnc2C#N)C1 1775973773 SVBYWNTVRJMNMI-UHFFFAOYSA-N 373.420 1.710 30 40 FDEB COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1 5307169 DFPOSWLDOXAGON-DDVQTAGUSA-N 358.416 1.074 30 40 FDEB Cc1cccc2cc(C#N)c(SCC(=O)Nc3c[nH]c(=O)[nH]c3=O)nc12 4849058 RSJBFKXJSKBWHR-UHFFFAOYSA-N 367.390 1.522 30 40 FDEB O=C(O)COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 100302721 HMOZAQDHNBHCEI-SWHPBANBSA-N 366.373 1.537 30 40 FDEB Cc1ccc(S(=O)(=O)OCC(=O)NN2C(=O)c3ccccc3C2=O)cc1 8782888 RUEITTGTFGYJBN-UHFFFAOYSA-N 374.374 1.028 30 40 FDEB CNS(=O)(=O)c1ccc(/C=[N+](\[O-])[C@H]2N(C)C(=S)SC2(C)C)cc1 2254869 ATVYOJCRWDCIPB-AXIYWZQUSA-N 373.525 1.592 30 40 FDEB C=CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1 2333719 TVXCYCZQNDUUJC-UHFFFAOYSA-N 360.801 1.700 30 40 FDEB C#Cc1cccc(NC(=O)C2=NN(c3ccc(F)cc3)[C@H](C(N)=O)C2)c1 12977286 USECWTMUNGFDAM-KRWDZBQOSA-N 350.353 1.866 30 40 FDEB COC(=O)c1ccccc1S(=O)(=O)/N=C(\O)CNC(=O)CC(C)(C)C 65763646 UYEORSYHFNWKMV-UHFFFAOYSA-N 370.427 1.671 30 40 FDEB COC(=O)c1cc(S(=O)(=O)N(CC#N)C2CCCC2)ccc1OC 95960797 HSASNURNOZLAMH-UHFFFAOYSA-N 352.412 1.939 30 40 FDEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2cccc(O)c2)cc1 8740592 OUDHRXIDNSUNID-KRWDZBQOSA-N 369.373 1.971 30 40 FDEB O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1cccc(O)c1)c1ccco1 8972819 HREODFXFAGUCLH-INIZCTEOSA-N 373.361 1.572 30 40 FDEB N#Cc1ccc(O[C@H]2CN(C(=O)c3ccnnc3)Cc3cccn3C2)nc1 306133527 MNZYAPXEORKDJS-QGZVFWFLSA-N 360.377 1.648 30 40 FDEB COc1ccccc1C(=O)NCC(=O)OCC(=O)N[C@](C)(C#N)C(C)C 7238267 ZXSKESMHQLSITK-GOSISDBHSA-N 361.398 1.023 30 40 FDEB N#Cc1cnn(C2CCOCC2)c1NS(=O)(=O)c1cncc(F)c1 584696595 SCENFLVSFHNKFP-UHFFFAOYSA-N 351.363 1.441 30 40 FDEB CC(C)[C@]12O[C@@H]1[C@@H]1O[C@@]13[C@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@]13[C@@H]2O 1569992305 DFBIRQPKNDILPW-QIPWGTBCSA-N 360.406 1.103 30 40 FDEB COc1cc(/C=N/n2cnnc2)cc(Br)c1OCC(=O)O 2775618 PJTOEPFVIGNMJL-AYSLTRBKSA-N 355.148 1.395 30 40 FDEB N#Cc1ccc(N2C[C@H]3CN(C(=O)Cn4cnc5ccccc54)C[C@@H]3C2)nc1 1888913635 HHJLIRNDAJDHJI-IRXDYDNUSA-N 372.432 1.898 30 40 FDEB N#Cc1cccc(N2C[C@@]3(CCN(C(=O)c4csnn4)C3)CC2=O)c1 1565552551 ZLRMCNULQKTUKP-KRWDZBQOSA-N 353.407 1.679 30 40 FDEB NC(=S)/C(=N\Nc1c(Cl)cccc1Cl)C(=O)N1CCOCC1 4477693 BSHOSVFPFCLHJW-WOJGMQOQSA-N 361.254 1.906 30 40 FDEB N#Cc1ccc(OC[C@]23COC[C@H]2CN(C(=O)c2ccccn2)C3)nc1 96109114 NIRVLRBCJDARPD-BEFAXECRSA-N 350.378 1.516 30 40 FDEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(C)cc1 101301976 JPOODQJCLLOHDH-OVZRNVPMSA-N 368.480 1.238 30 40 FDEB CCCn1c(N/N=C/c2ccc(N(C)C)cc2)nc2c1c(=O)[nH]c(=O)n2C 3893135 SZKMVPHXFMYSGN-YBFXNURJSA-N 369.429 1.345 30 40 FDEB biogenic Cc1cc(C#N)ccc1S(=O)(=O)Nc1ccccc1S(N)(=O)=O 95960939 MIZZMWXGBVJNBZ-UHFFFAOYSA-N 351.409 1.315 30 40 FDEB N#Cc1ccc(C(=O)Nn2cnc3c(cnn3-c3ccccc3)c2=O)cc1 9513402 KUEZUNOXJYSADV-UHFFFAOYSA-N 356.345 1.838 30 40 FDEB CCN1CCN(c2cc3c(cc2F)c(=O)c(/C(N)=N/O)cn3CC)CC1 98212433 IJKSMSDVKSWLQS-UHFFFAOYSA-N 361.421 1.397 30 40 FDEB C[C@@H](NC(=O)CNc1ccc(C#N)cc1)[C@@H](C)C(=O)Nc1ncccc1O 590368279 WNRLNXFNIRHNRU-CHWSQXEVSA-N 367.409 1.850 30 40 FDEB N#Cc1cccnc1N1C[C@@H]2COCC[C@]2(C(=O)N2CCC=C(F)C2)C1 685940425 KZZIVYGOOCGAGG-BEFAXECRSA-N 356.401 1.882 30 40 FDEB C/C(=N\NC(N)=S)c1ccc2c(c1)/C(=N\NC(N)=S)c1ccccc1-2 5047761 IXXSXOBUVNUOTO-AQYXRIJASA-N 368.491 1.810 30 40 FDEB N#Cc1nccnc1N1CCC(Cn2nc(-c3ccncc3)ccc2=O)CC1 585500779 PCXJTPQUCSRBOC-UHFFFAOYSA-N 373.420 1.884 30 40 FDEB Cc1ccc(/C(N)=N/OC(=O)C[C@@](O)(c2nccn2C)C(F)(F)F)cc1 24992915 GNPLMYSGCSZJAY-OAHLLOKOSA-N 370.331 1.732 30 40 FDEB CS(=O)(=O)OC[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 6425052 BRJXUEOBXPMFCO-CQSZACIVSA-N 359.403 1.870 30 40 FDEB Cn1c2c(c(=O)[nH]c1=O)[C@H](c1ccncc1)C1=C(CC(C)(C)CC1=O)N2 4248269 RUOZNLXULQGGAK-CYBMUJFWSA-N 352.394 1.669 30 40 FDEB CC(=O)N1CCN(C(=O)CSc2nc3ccccc3n2CCC#N)CC1 6650487 SIYQFNDZFQASAC-UHFFFAOYSA-N 371.466 1.733 30 40 FDEB N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 6659993 NEIDVMYZTQKEHG-AMHNQIPVSA-N 353.400 1.341 30 40 FDEB COC(=O)[C@@H](Cc1ccccc1)NC(=O)COc1ccc(C#N)cc1OC 7017477 WDIIUZOEKVOUST-MRXNPFEDSA-N 368.389 1.846 30 40 FDEB O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1ccc(O)c([N+](=O)[O-])c1)[C@H]1C=C[C@H]2C12CC2 408728096 ZTLOEOMUQYOZSU-FNPXTMIOSA-N 353.334 1.832 30 40 FDEB COc1cc(C(=O)N2CCC[C@H]3CN(c4ccc(C#N)nn4)CC[C@H]32)on1 1775998555 YRUWVRXRWDIPBN-GXTWGEPZSA-N 368.397 1.476 30 40 FDEB CCN1CCO[C@@H](CNc2nnc(C)c(C)c2C#N)[C@@H]1c1cnn(C)c1 596449435 JWADPBKQWJNLPK-IRXDYDNUSA-N 355.446 1.573 30 40 FDEB N#CCCN(CCN1CCCC1)S(=O)(=O)CCOc1ccccc1 5173906 UMMFPGSEOAMZBB-UHFFFAOYSA-N 351.472 1.707 30 40 FDEB N#Cc1ccc(-c2ccc(OCC(=O)N[C@H]3CCS(=O)(=O)C3)cc2)cc1 14190720 OGTYYZKKGCSHCL-KRWDZBQOSA-N 370.430 1.907 30 40 FDEB CCOC(=O)c1cnc(SCC(=O)Nc2cccc(C#N)c2)nc1N 5969547 XFGZKKCHQWLMHK-UHFFFAOYSA-N 357.395 1.838 30 40 FDEB COc1ccccc1-n1c(=C(C#N)C#N)s/c(=C\c2ccccn2)c1=O 96793304 FXNKWYJAKDWNBD-YVLHZVERSA-N 360.398 1.329 30 40 FDEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])c(O)cc1O 1529454197 CDGIVGZHGVETBU-KTPXHQDSSA-N 369.333 1.393 30 40 FDEB N#Cc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)c([N+](=O)[O-])c1 169683827 FZBYXJYYJAGPKD-AJDWZLQPSA-N 350.334 1.998 30 40 FDEB C=CCNC(=O)CSc1nnc2n(CCC)c(=O)c3ccccc3n12 3375412 RTNHTQGCBSMNCO-UHFFFAOYSA-N 357.439 1.849 30 40 FDEB N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 101317315 WQXHAVTUEONYMW-DRYFDLRVSA-N 369.855 1.855 30 40 FDEB C=CCSc1nnc(NC(=O)[C@@H]2CCCN2S(=O)(=O)CC)s1 49605854 JZGIRWUIOXQNEI-VIFPVBQESA-N 362.502 1.569 30 40 FDEB CN(C)CCNc1nc(NC[C@H]2CCCO2)c2c(c1C#N)CCN(C)C2 6166943 OGYAVNWZXDLEEU-CQSZACIVSA-N 358.490 1.506 30 40 FDEB Cc1csc([C@H](C#N)C(=O)COC(=O)Cn2c(=O)oc3ccccc32)n1 9583457 SZXPIKMYULNWPM-LLVKDONJSA-N 371.374 1.779 30 40 FDEB C=CCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N1CCCCC1 13007885 KXCBAAOEVNAIKW-IBGZPJMESA-N 370.497 1.624 30 40 FDEB COc1cc([N+](=O)[O-])c(OC)cc1/C=N/n1cnnc1-n1nc(C)cc1C 16283385 HLISRQWEJMRYDT-QGMBQPNBSA-N 371.357 1.888 30 40 FDEB N#Cc1cc(Br)cnc1N1CC(C(=O)N2CCOCC2)C1 2298184015 BTVYBVLFVSYCBR-UHFFFAOYSA-N 351.204 1.011 30 40 FDEB O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1)C1CC1 101300502 VCUDEALMQYNRQN-BREGNPSQSA-N 354.428 1.837 30 40 FDEB COc1cc(C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)cc2c1OCCO2 6606580 AQCFHEIOJFKFBN-SFHVURJKSA-N 362.382 1.678 30 40 FDEB CN1C(=O)C(=[N+]=[N-])/C(=N/N=C/c2ccc(Br)cc2)N(C)C1=O 4785498 MMXKOVOEPXACLP-VBQYLHGJSA-N 363.175 1.376 30 40 FDEB CCOc1ccc(N2/C(=N/C(C)=O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 5489889 GSUYXYRJAHRDNT-PSVJWRSCSA-N 354.453 1.707 30 40 FDEB COC1(OC)N=C(N)[C@]2(C#N)[C@H](c3cc([N+](=O)[O-])ccc3Cl)[C@@]12C#N 103014417 KIBRMZOKICFEAU-FPMFFAJLSA-N 361.745 1.683 30 40 FDEB C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1ccccc1OC 4278882 ZJSAEVAFHOBZDF-AWEZNQCLSA-N 369.377 1.632 30 40 FDEB COc1cc(C#N)ccc1OCC(=O)NC[C@H]1COc2ccccc2O1 4956992 PBKHDZXGNDCDKG-AWEZNQCLSA-N 354.362 1.902 30 40 FDEB C[C@@](C#N)(NC(=O)COC(=O)C1=NN(c2ccccc2)C(=O)CC1)C1CC1 7782721 YZONGCMKAQUFOD-IBGZPJMESA-N 368.393 1.521 30 40 FDEB Cc1ncc(S(=O)(=O)N2CCC[C@H]2CC(=O)c2cnn(C)c2)cc1C#N 330217516 NWXNJLXOZBBJLT-HNNXBMFYSA-N 373.438 1.421 30 40 FDEB C#CCOc1c(Br)cc(/C=C2/NC(=O)NC2=O)cc1OC 144163475 BOHAWKMQEPRHJW-UXBLZVDNSA-N 351.156 1.650 30 40 FDEB Cc1nc([C@@H]2CN(C)CC23CN(C(=O)c2cccc(F)c2C#N)C3)n[nH]1 1775958367 URTLPTMLEYMHND-AWEZNQCLSA-N 354.389 1.295 30 40 FDEB N#Cc1ccc(N2C[C@@H]3CN(S(=O)(=O)c4ccccc4F)C[C@H]3C2)nc1 1888890065 HYGCHKXQOUXRFC-HUUCEWRRSA-N 372.425 1.849 30 40 FDEB C#CCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cccc(Cl)c21 100910408 FUYSZNNHQBKCGR-VLGSPTGOSA-N 361.810 1.566 30 40 FDEB N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccncc3)CC2)cc1 10452299 BHZDWTHCZLWENI-UHFFFAOYSA-N 356.407 1.100 30 40 FDEB Cc1snnc1C(=O)N1CC[C@@]2(CC(=O)N(c3ccc(C#N)cc3)C2)C1 585101605 LRGRLNPTTWHDDW-GOSISDBHSA-N 367.434 1.987 30 40 FDEB Cn1cc(-c2ncnc3c2CN(C(=O)Cc2ccc(C#N)cc2)CC3)cn1 1565556673 PFNYSXIRBGQTOL-UHFFFAOYSA-N 358.405 1.876 30 40 FDEB N#Cc1nc(C2CC2)oc1N1CCN(CC(=O)NCC(F)(F)F)CC1 32827792 VRXYSNLOOMLZQU-UHFFFAOYSA-N 357.336 1.224 30 40 FDEB N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 101301008 LLAANVIEEMIHIU-LWPKIGSASA-N 369.855 1.855 30 40 FDEB C[C@@H]1CCCC[C@H]1N1CNC(=NS(=O)(=O)c2ccc(F)cc2)NC1 30874954 GZHZWQSRQYAADA-IUODEOHRSA-N 354.451 1.859 30 40 FDEB COc1ccc(OC)c([C@H](C)NC(=O)Cn2nc(C)c(C)c(C#N)c2=O)c1 7385534 VPQYPGRHVRSXHY-ZDUSSCGKSA-N 370.409 1.626 30 40 FDEB CN([C@@H]1CCN(c2ccc(C#N)nc2)C1)S(=O)(=O)Cc1ccccc1 1888876154 QKNFANFTTZSNPB-GOSISDBHSA-N 356.451 1.994 30 40 FDEB CN(C)c1nccc(N2CCN(c3nc4sccn4c3C#N)CC2)n1 2086887028 RHFKRTWKFFRPAJ-UHFFFAOYSA-N 354.443 1.450 30 40 FDEB CCCCCCCn1c(SCC(=O)O)nc2c1c(=O)n(C)c(=O)n2C 1797195 BJHLTKRZTNWZDJ-UHFFFAOYSA-N 368.459 1.581 30 40 FDEB C[C@@H](C(=O)NCc1cccs1)n1c(=O)c(C#N)c2n(c1=O)CCCCC2 12599314 GNVKUGFGNBBECB-LBPRGKRZSA-N 372.450 1.547 30 40 FDEB Cc1nc(-c2ccccn2)[nH]c(=O)c1CC(=O)NCC#Cc1ccccc1 58227782 OTQJSCXWPUKJHG-UHFFFAOYSA-N 358.401 1.851 30 40 FDEB N#Cc1c2n(c(=O)n(Cc3cc(Cl)cc4c3OCOC4)c1=O)CCC2 7018624 HNTKLNZHGAITJU-UHFFFAOYSA-N 359.769 1.396 30 40 FDEB N#Cc1nccnc1N1CCCN(c2nc3cc([N+](=O)[O-])ccc3[nH]2)CC1 97104041 HQHQVLGKHYKMTI-UHFFFAOYSA-N 364.369 1.849 30 40 FDEB N#CCc1ccc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)cc1 219661551 JKSZLBQJEZFDDS-UHFFFAOYSA-N 369.402 1.926 30 40 FDEB C=CCN1C(=O)C(=O)N(CC(=O)N(Cc2ccccc2)[C@@H](C)CC)C1=O 59407269 DNEOJYACNHJETF-AWEZNQCLSA-N 357.410 1.791 30 40 FDEB C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1ccc(F)cc1 12338847 IBXBPZXSUFKWNH-ZDUSSCGKSA-N 357.341 1.763 30 40 FDEB C(=N/Nc1cc(N2CCOCC2)nc(N2CCOCC2)n1)\c1cccs1 5582310 QFHPSYCMPWFUCB-QGOAFFKASA-N 374.470 1.657 30 40 FDEB Cc1nn(C)c(C)c1C(=O)N1CC[C@@H]2CN(c3ccc(C#N)cn3)C[C@H]21 1889116302 WCFOEKKOZFKOFG-HZPDHXFCSA-N 350.426 1.655 30 40 FDEB Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cccc(C#N)c2)cc1 7986674 YZOGJEZIOKIICE-UHFFFAOYSA-N 351.362 1.778 30 40 FDEB COC(=O)C(=O)[C@H](C(=O)C=C(C)C)C(=O)C(=O)Nc1ccc(C)cc1C 102986915 RSIHBZPJVYCRFT-OAHLLOKOSA-N 359.378 1.705 30 40 FDEB Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccccn1 102739850 SOCNXQSEZRXMAN-IBOXJLQUSA-N 369.425 1.405 30 40 FDEB O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 104646808 NLAVQILPWFBSPX-WTTBSCSTSA-N 366.351 1.246 30 40 FDEB COC(=O)c1ccc(COc2ccc(/C=N/N3CC(=O)NC3=O)cc2)cc1 12978250 CIMOFRZAUQXYQN-KEBDBYFISA-N 367.361 1.938 30 40 FDEB C=CCn1c(N/N=C(\C)c2ccc(O)cc2)nc2c1c(=O)[nH]c(=O)n2C 13510328 SOEBBLSYMHATGE-KEBDBYFISA-N 354.370 1.151 30 40 FDEB C=CCSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2 6673151 WTGWAHTYOZESEM-OLZOCXBDSA-N 366.464 1.719 30 40 FDEB C=C[C@H](CC)CC(=O)N1CCO[C@](C)(CNC(=O)Cc2cnc(C)o2)C1 1775990764 FCERMCQFOISVDC-DNVCBOLYSA-N 363.458 1.862 30 40 FDEB CS(=O)(=O)N1CCC(C(=O)Nc2sc3c(c2C#N)CCC3)CC1 13704789 ONSNELZOURIGPG-UHFFFAOYSA-N 353.469 1.719 30 40 FDEB C[C@H]1C[C@@H](C)CN(C(=O)CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)C1 10024492 ZHSATRWVCVYCDX-LAPQFRIASA-N 368.437 1.830 30 40 FDEB N#Cc1c2c(c3nncn3c1N1CCOCC1)CN(Cc1ccccc1)CC2 20713880 KGLHRNMWFYZNGD-UHFFFAOYSA-N 374.448 1.996 30 40 FDEB COc1cc(N2C[C@@H](/C(O)=N/c3ncn[nH]3)CC2=O)cc(OC)c1OC 23140643 CSMOFLTZFXPCGT-VIFPVBQESA-N 361.358 1.472 30 40 FDEB N#Cc1nc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)[nH]c1C#N 12544337 FJUGETAWRIOOOQ-UHFFFAOYSA-N 367.325 1.150 30 40 FDEB Cc1ccccc1CC(=O)N1CCN(CC(=O)N[C@](C)(C#N)C(C)C)CC1 58193129 VHBVCAGTHGPZMH-OAQYLSRUSA-N 370.497 1.736 30 40 FDEB COc1cc(/C=N/Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])ccc1O 9138507 SLEBZYDSKXBODE-LZYBPNLTSA-N 366.355 1.402 30 40 FDEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC3CC3)nnc12 3590563 YQAPXTWHCZLGBQ-UHFFFAOYSA-N 355.423 1.601 30 40 FDEB C=C(C)Cn1c(N/N=C/c2ccc(O)cc2)nc2c1c(=O)n(C)c(=O)n2C 3893382 JULSQXJBOATXRW-DJKKODMXSA-N 368.397 1.161 30 40 FDEB COc1ccc(N/N=C2/C(=O)N(c3ccccc3)N=C2N)c([N+](=O)[O-])c1 6230238 DVHPNYSJBIUEHQ-XMHGGMMESA-N 354.326 1.690 30 40 FDEB C[C@H]1C[C@@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@@H](O)[C@H]2[C@@]2(C)C=CC(=O)C=C12 82169459 VHRSUDSXCMQTMA-FFIPGHCBSA-N 374.477 1.804 30 40 FDEB N#C[C@@H]1C(=O)NC(=O)[C@@H]([n+]2ccccc2)[C@@H]1c1ccc(Br)cc1 4558334 XCQJGGWWMMKHTF-ZNMIVQPWSA-O 371.214 1.858 30 40 FDEB CCCNC(=O)c1ccc(C)c(/N=C2\N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1 67342039 IPLONOZGJASFND-ZIAGYGMSSA-N 367.496 1.624 30 40 FDEB N#Cc1cc(C(=O)OCC(=O)N2CCSc3ccccc32)c(N)[nH]c1=O 89865617 CZWMGKOKRRXRSP-UHFFFAOYSA-N 370.390 1.124 30 40 FDEB C=N[C@H](C(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O)c1ccccc1 1843023 FZECHKJQHUVANE-YFCNSXCBSA-N 361.423 1.060 30 40 FDEB biogenic N#Cc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H](CC4)[C@H]3C2=O)c([N+](=O)[O-])c1 4565038 FZBYXJYYJAGPKD-PTLPAATBSA-N 350.334 1.998 30 40 FDEB N#CC1(C(=O)N2CCn3c(CNc4cccnc4)nnc3C2)CCCC1 1565554927 LCIKZEJTFLPJNH-UHFFFAOYSA-N 351.414 1.711 30 40 FDEB O=C1[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])c(O)cc1O 4188379 JWEYZPHISMAFPP-PKSYHCJJSA-N 357.322 1.537 30 40 FDEB N#CCCn1cc(/C=C/C(=O)N[C@H]2CCS(=O)(=O)C2)c2ccccc21 31612402 QEDMOCJWWBTXPV-LFAOLKIESA-N 357.435 1.871 30 40 FDEB COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN)ccc1O 20528622 CZVNKPKZWSKABE-KRWDZBQOSA-N 368.389 1.938 30 40 FDEB O=C(C[C@H]1NC(N/N=C/c2ccc(O)cc2)=NC1=O)Nc1ccccc1 71287871 KFHKPXADMRSLSH-SKCQWOFPSA-N 351.366 1.199 30 40 FDEB CCNC(=S)N/N=C/c1ccc(OCC(=O)OCC)c(OCC)c1 6594458 WLAGHICWDACAAW-VCHYOVAHSA-N 353.444 1.845 30 40 FDEB O=S1(=O)CC[C@H](SC/C(O)=N/S(=O)(=O)Cc2ccccc2)C1 48596134 GEWSUMQYMAMKMF-LBPRGKRZSA-N 363.482 1.393 30 40 FDEB Cc1nc(SCC(=O)N[C@H]2CCS(=O)(=O)C2)c(C#N)c(C)c1C 5172392 GDWIMYLCBGCWDE-LBPRGKRZSA-N 353.469 1.274 30 40 FDEB COc1cc([N+](=O)[O-])cc(/C=N/c2ccc(S(N)(=O)=O)cc2)c1O 4745173 VMRQWGIBLMQYDP-LZYBPNLTSA-N 351.340 1.707 30 40 FDEB COc1cc(C#N)ccc1OCC(=O)Nc1cccc(S(C)(=O)=O)c1 8224139 OKNUYDRDWCFCKT-UHFFFAOYSA-N 360.391 1.988 30 40 FDEB COc1ccccc1CN1CNC(=NS(=O)(=O)c2ccccc2)NC1 30874566 NIXZGZXVFPAYQR-UHFFFAOYSA-N 360.439 1.350 30 40 FDEB COc1ccc(Cl)cc1N1/C(=N\C(C)=O)S[C@@H]2CS(=O)(=O)C[C@H]21 32504936 QGCXLCCVCDGHTB-DUOMMXKQSA-N 374.871 1.970 30 40 FDEB N#Cc1ccc(O[C@H]2CCN(S(=O)(=O)c3cccc4c3OCC4)C2)nc1 579218364 IUQBIQZJXLGUDK-HNNXBMFYSA-N 371.418 1.730 30 40 FDEB CC(=O)N1CCC(C(=O)NCC#CCOc2ccc3c(c2)OCO3)CC1 90730697 FBARTXWGOBCCHY-UHFFFAOYSA-N 358.394 1.172 30 40 FDEB C=C(C)C(=O)O[C@@H]1CC2=C[C@@H](C[C@@]3(C)O[C@H]3[C@H]3OC(=O)C(=C)[C@@H]31)OC2=O 898504 WIQOUTANBFOBPB-BIPDMJNBSA-N 360.362 1.375 30 40 FDEB O=C1NC(=O)C2(O[C@@H]3c4ccccc4C=CN3C3=C2C(=O)CCC3)C(=O)N1 1580643 BEJAPPUIZHBRIM-OAHLLOKOSA-N 365.345 1.114 30 40 FDEB C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(Cc2ccccc2C#N)C1=O 12930810 ATFDGVYQLKWRHS-IBGZPJMESA-N 373.376 1.501 30 40 FDEB CCOC(=O)c1cc(C(=O)OCC)c(=O)[nH]c1NN=C1CCN(C)CC1 4002978 VLPZJVFSUZWIPK-UHFFFAOYSA-N 364.402 1.222 30 40 FDEB COC1(OC)OC2=C(C(=O)c3ccccc32)C(C#N)(C#N)C1(OC)OC 4568267 POQUWNNHFROSFY-UHFFFAOYSA-N 356.334 1.593 30 40 FDEB C[C@H](NC(=O)c1ccc(Br)s1)C(=O)/N=C1/NCCS1 48222080 KOCRKMVCJBJTCO-LURJTMIESA-N 362.274 1.848 30 40 FDEB Cn1cc(CN2C[C@H](OCc3nc4ccc(C#N)cc4[nH]3)[C@H](F)C2)cn1 96112295 WSLPAWMIFSRPKP-PBHICJAKSA-N 354.389 1.907 30 40 FDEB biogenic,in-vitro Cc1nc(N2CCN(S(=O)(=O)C3CC3)CC2)c(C#N)c(C)c1Cl 1889136251 MZCIEFXESIPBFS-UHFFFAOYSA-N 354.863 1.838 30 40 FDEB Cc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(C)C)cc1 12558728 QVCBMFGCCDSXAW-KEBDBYFISA-N 368.441 1.844 30 40 FDEB Cc1ccc(N2C[C@H](/C(O)=N/c3nc(S(C)(=O)=O)n[nH]3)CC2=O)cc1 60242214 GNFZZVDEIHWETK-SNVBAGLBSA-N 363.399 1.158 30 40 FDEB C[C@@H](Sc1ncc(C#N)c(N)n1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 12534648 HYEVDFSHQWVADY-SSDOTTSWSA-N 355.383 1.219 30 40 FDEB Cc1ccc(S(=O)(=O)O/N=C(/C#N)C(=O)NCc2ccccc2)cc1 67172613 FTAQGMVKKJUCSQ-SILNSSARSA-N 357.391 1.896 30 40 FDEB C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(/C)C[C@@H](OC(=O)/C(=C\CO)CO)[C@@H]12 34074395 VWJYWGYJIDQUEG-XMVOITKQSA-N 362.422 1.984 30 40 FDEB CCOC(=O)[C@@]1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)CC 218140613 BRKKZVFDQBLZKY-YCPHGPKFSA-N 351.380 1.389 30 40 FDEB CC[C@H](C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1C)c1ccccc1 103730622 YCFKQMHGCGHCBD-KCIMKSIRSA-N 352.481 1.907 30 40 FDEB C[C@@H](C(=O)Nc1ccccc1C#N)N1CCN(C(=O)[C@@H]2CCCO2)CC1 36433606 KDMPUOSFLISRRB-YOEHRIQHSA-N 356.426 1.208 30 40 FDEB O=C1C(=O)N(CCOCCO)[C@@H](c2ccccn2)/C1=C(\O)c1ccco1 102580277 ZFYULZBETWGPDO-IDTYTIONSA-N 358.350 1.105 30 40 FDEB C/C=C/Cn1c(N/N=C(\C)c2ccc(O)cc2)nc2c1c(=O)[nH]c(=O)n2C 4730415 RLPITCVBHNUJFF-XRQQNHSDSA-N 368.397 1.541 30 40 FDEB N#Cc1nccnc1N1CCN(c2ccc(=O)n(Cc3ccccc3)n2)CC1 2086992672 QGDVMHABBYNPBK-UHFFFAOYSA-N 373.420 1.280 30 40 FDEB CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=N/Nc1ccc(C(N)=O)cc1 100149708 UBMBSBGWWPDMJO-HMMYKYKNSA-N 366.337 1.884 30 40 FDEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@H]2c1ccc2c(c1)OCO2 4520699 UXEIMEAPZOWINK-SEFYAATASA-N 357.362 1.671 30 40 FDEB C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H](NC(C)C)C2)cc1 58323967 UIPBDXQZHZFNCV-MRXNPFEDSA-N 363.483 1.201 30 40 FDEB Oc1ccccc1/C=N\CCNCCNCC/N=C\c1ccccc1O 104364273 DSIPJYFJXDMVGG-MPKYGIEOSA-N 354.454 1.815 30 40 FDEB CN(Cc1cccc(C#N)c1)C(=O)c1ccccc1CN1C(=O)CNC1=O 25104073 BNBQRNYZEBHDMR-UHFFFAOYSA-N 362.389 1.882 30 40 FDEB COC(=O)c1cc(C#N)c(=O)n(CC(=O)N[C@@H](c2ccccc2)C2CC2)c1 65495959 RNMOMLLQWLUZLF-SFHVURJKSA-N 365.389 1.774 30 40 FDEB C=CCSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 6719318 HJDJAOFCESYUGD-NEPJUHHUSA-N 352.437 1.676 30 40 FDEB COc1ccc([C@H]2C3=C(CCCC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)cc1O 18199421 DEFTVQWCSKJXGO-ZDUSSCGKSA-N 355.350 1.342 30 40 FDEB COc1cc(NC(=O)CSc2nc(=O)[nH]c(C)c2C#N)cc(OC)c1 32776369 RNWWTZQKOBVIOL-UHFFFAOYSA-N 360.395 1.698 30 40 FDEB O=C(O)c1ccc(S(=O)(=O)/N=C(\O)NN2C[C@H]3CCC[C@@H]3C2)cc1 77285352 DSNDPTBTZSQWJS-VXGBXAGGSA-N 353.400 1.224 30 40 FDEB in-vitro N#Cc1ccc(CC(=O)N2CCCn3c(nnc3Cn3ccnc3)C2)cc1 1565555177 VICDONHYVSWEDN-UHFFFAOYSA-N 361.409 1.370 30 40 FDEB CN(CCC#N)c1ccc(CN2CCN(CC(=O)N3CCCC3)CC2)cc1 22779806 APYSOCGHKVTEEF-UHFFFAOYSA-N 369.513 1.776 30 40 FDEB CC[C@H](C(=O)c1ccccc1)[C@]1(C(=O)OC)N=C(S)NC(=O)[C@H]1C#N 6002681 XJWNYYSLGXQPCF-QFSBIZTOSA-N 359.407 1.363 30 40 FDEB Cc1c(C(=O)N(C)C)sc(N2C(=O)[C@H]3[C@H]4CC[C@@H](O4)[C@@H]3C2=O)c1C#N 102610454 XURGRKISLZPMCC-WYUUTHIRSA-N 359.407 1.297 30 40 FDEB CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(OC)c1 101313653 CMBDGYNIZMELAK-PUSDIMDNSA-N 354.453 1.707 30 40 FDEB CCCN1CNC(=NS(=O)(=O)c2ccc(Br)cc2)NC1 22607978 MODCRUQOQMFTFO-UHFFFAOYSA-N 361.265 1.314 30 40 FDEB CCC(=O)ON1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 208603628 GZJWGSQANSKLTO-UHFFFAOYSA-N 361.251 1.371 30 40 FDEB CC(=O)N1C(=O)/C(=N\NC(=S)NCc2ccccc2)c2ccccc21 226795992 GNSODKHCPCXRJL-SILNSSARSA-N 352.419 1.948 30 40 FDEB Cc1cc(C)n(-c2cc(N3CCN(c4cc(C#N)ccn4)CC3)ncn2)n1 1888869865 QCJJQWNEKZMUIO-UHFFFAOYSA-N 360.425 1.872 30 40 FDEB Cn1cnc2c(N3C[C@H]4CN(C(=O)c5cccc(C#N)c5)C[C@H]4C3)ncnc21 1888897223 UJNHQYUFAFKSNS-IYBDPMFKSA-N 373.420 1.443 30 40 FDEB CCn1c(N/N=C(C)/C=C/c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 1300311 HNJBUDYNULXLTE-ZTODFXQUSA-N 366.425 1.955 30 40 FDEB C#CCNS(=O)(=O)c1cccc(C(=O)N[C@H]2CCOc3ccccc32)c1 32207526 YUVZXCJMCNYZNN-KRWDZBQOSA-N 370.430 1.852 30 40 FDEB C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OC)c1OCC(=O)O 409066564 BXAMMOWXHZAXIE-UHFFFAOYSA-N 364.350 1.617 30 40 FDEB COc1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1S(N)(=O)=O 5885793 CFSASOUQXOPCCY-UHFFFAOYSA-N 367.408 1.015 30 40 FDEB CCCCCCCCc1c(O)nc(-n2[nH]c(C)c(CCO)c2=O)[nH]c1=O 100548185 GPJUPHDBKRDCHW-UHFFFAOYSA-N 364.446 1.701 30 40 FDEB CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1 101300182 NRAQPVLRBZSCKI-BKJYESAMSA-N 367.496 1.764 30 40 FDEB CCOc1ccccc1-c1noc(Cn2c(=O)c(C#N)cn(CC)c2=O)n1 10856679 FZNDWSYHFWVUAL-UHFFFAOYSA-N 367.365 1.399 30 40 FDEB C#CCNC(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 14158740 KJHRCIHFZHUBFF-UHFFFAOYSA-N 371.828 1.351 30 40 FDEB C=CCNC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 25055872 BZBOKVAZZYMWJE-UHFFFAOYSA-N 372.406 1.573 30 40 FDEB C#CCNC(=O)CSc1nnc(N2CCOCC2)n1-c1ccccc1C 8775108 YEFUMXOODSMMJM-UHFFFAOYSA-N 371.466 1.254 30 40 FDEB C=CCN(C(=O)Nc1cc(C(=O)OC)ccc1C)[C@@H]1CCS(=O)(=O)C1 75107526 JBSMYSQDCOVZOI-CQSZACIVSA-N 366.439 1.989 30 40 FDEB CN(C(=O)COc1ccccc1C#N)[C@H]1CCCC[C@H]1S(C)(=O)=O 76497773 GMHXYZKLNRRHEP-GOEBONIOSA-N 350.440 1.751 30 40 FDEB C=CCN1C(=O)/C(=C\c2ccccc2O[C@@H](C)C(=O)O)C(=O)NC1=S 409192420 CGQSZGAPJRXRPD-JMZICWNOSA-N 360.391 1.351 30 40 FDEB C=CCNC(=O)Cn1nnc(-c2ccc(CN3CCC(C)CC3)cc2)n1 35290081 RRHFEQLVJIKPRK-UHFFFAOYSA-N 354.458 1.874 30 40 FDEB C=CCOc1ccccc1C(=O)NC[C@@H]([C@@H]1CCOC1)N1CCOCC1 47852404 QCRVKGFSALAAMO-AEFFLSMTSA-N 360.454 1.719 30 40 FDEB COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 17028725 DEPOTKSHTJPHDF-LQTLPLJTSA-N 374.871 1.588 30 40 FDEB N#Cc1nc(COc2ccc3c(c2)OCO3)oc1N1CCC(C(N)=O)CC1 32073787 BBKKYAWEYUZZAK-UHFFFAOYSA-N 370.365 1.556 30 40 FDEB COc1ccc(CC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cc1OC 58179219 QWYGMHPPIWWUDQ-UHFFFAOYSA-N 366.421 1.862 30 40 FDEB CC1CCN(C(=O)CN2C(=O)N[C@](C)(c3cccc(C#N)c3)C2=O)CC1 58180292 OXJXHECPZVUDJU-LJQANCHMSA-N 354.410 1.584 30 40 FDEB CS(=O)(=O)O[C@H]1C[C@]23C=C[C@]2(CCCC3)C[C@H]1OS(C)(=O)=O 101044114 NNNYTJVRSCYGLA-KPWCQOOUSA-N 350.458 1.586 30 40 FDEB C#CCNS(=O)(=O)c1cccc(C(=O)N(Cc2cnn(C)c2)C(C)C)c1 58280747 NLYNKXJWWXPJDF-UHFFFAOYSA-N 374.466 1.382 30 40 FDEB N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F 6658665 GUPZKKGCESETDN-PDXPXHEVSA-N 353.400 1.341 30 40 FDEB COc1cc([C@@H]2C3=C(CCCC3=O)Nc3ncnn32)cc([N+](=O)[O-])c1O 18195928 RGECQYIYBNSVNO-CQSZACIVSA-N 357.326 1.923 30 40 FDEB O=C(O)COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl 409407188 SOQYYPYIEUMVBH-KUDNYVPYSA-N 374.780 1.944 30 40 FDEB COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1[N+](=O)[O-] 222369062 HGPVHPLBJKBCKV-SZMDQEDQSA-N 367.361 1.990 30 40 FDEB CNC(=O)[C@@H]1CCC[C@@H]1NC(=O)N1CC[C@@H](B2OC(C)(C)C(C)(C)O2)C1 1776007782 WZYHCVPSNQEKKN-MCIONIFRSA-N 365.283 1.779 30 40 FDEB CC(C)CS(=O)(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1 96374791 RICYMRPHWUGONW-UHFFFAOYSA-N 370.496 1.782 30 40 FDEB N#Cc1ccc(N2C[C@]3(CCN(C(=O)c4csnn4)C3)CC2=O)cc1 1614938801 HVIHOKUCUJBVFU-QGZVFWFLSA-N 353.407 1.679 30 40 FDEB N#Cc1ccc(CNCCC(=O)N2CCN(c3ncccn3)CC2)cc1 102427012 DPUHOLZDNAESJF-UHFFFAOYSA-N 350.426 1.177 30 40 FDEB O=C1CCCC2=C1[C@H](c1ccc3c(c1)OCO3)c1c([nH]c(=O)[nH]c1=O)N2 921387 YHMUEOQIHAUSER-ZDUSSCGKSA-N 353.334 1.356 30 40 FDEB CN(C)c1ccc(/C=N/Nc2nc(N(C)C)nc(N3CCOCC3)n2)cc1 4180550 MEWHYZRBNMDOLJ-CPNJWEJPSA-N 370.461 1.286 30 40 FDEB C=CCNC(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 36386305 YMQFLTFNUKAHLT-UHFFFAOYSA-N 373.478 1.448 30 40 FDEB C=CCNC(=O)NC(=O)COC(=O)/C=C/c1ccc(OC(F)F)cc1 3338321 FRXNZKGPAJNYDB-VMPITWQZSA-N 354.309 1.856 30 40 FDEB N#CCn1c(CN2CCN(c3ccccn3)CC2)nc2ccccc2c1=O 14122571 FHMPTMGHNZTWNK-UHFFFAOYSA-N 360.421 1.637 30 40 FDEB N#C[C@@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@H]2c1ccccc1Br 55246596 UXSXWGYSZGDEQT-IACUBPJLSA-N 359.183 1.638 30 40 FDEB C=CCN1C[C@@H]2CN(C(=O)c3cnccn3)CCC[C@]2(C(=O)OCC)C1 96055983 FDYFIPYQINZOQK-BEFAXECRSA-N 358.442 1.380 30 40 FDEB COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F 5246234 KAWTYVSCCSGSEX-LQTLPLJTSA-N 358.416 1.074 30 40 FDEB C=CCNC(=O)[C@@H]1CCC(=O)N1[C@@H]1OC(=O)c2c1ccc(OC)c2OC 4062278 UACVAUHPJRSQCF-APPDUMDISA-N 360.366 1.166 30 40 FDEB biogenic COC(=O)c1ccc([C@H]2CC(=O)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1 6820007 SYHBDYUFZKQKFW-CKUKBARFSA-N 371.389 1.729 30 40 FDEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)c(C)c1 101318229 HJRCYALKKHVFFV-OVZRNVPMSA-N 368.480 1.551 30 40 FDEB Cc1csc([C@@H](C#N)C(=O)CSc2nnnn2C[C@@H]2CCCO2)n1 9481099 IPTAMBMTBZIVFS-QWRGUYRKSA-N 364.456 1.586 30 40 FDEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1)C1CC1 18024896 IOHMKOAQXSLQSY-IAOFPLEJSA-N 368.455 1.833 30 40 FDEB N#Cc1c(F)cccc1N1CCN(C(=O)CCOC2CCOCC2)CC1 84581707 BDYQPSLQDIVZFM-UHFFFAOYSA-N 361.417 1.932 30 40 FDEB O=C(C1=C(O)C(=O)N(CCNCCO)[C@@H]1c1ccccn1)c1ccccc1 19972723 JVERWDORYIYICW-QGZVFWFLSA-N 367.405 1.242 30 40 FDEB COc1ccc(Cl)cc1N1/C(=N\C(C)=O)S[C@H]2CS(=O)(=O)C[C@H]21 6905181 QGCXLCCVCDGHTB-QHOPYSQSSA-N 374.871 1.970 30 40 FDEB S=C(N/N=C/c1ccc2c(c1)OCO2)N/N=C/c1ccc2c(c1)OCO2 1682580 JSJJJQZUCHRWIY-NDILIQOGSA-N 370.390 1.976 30 40 FDEB COC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CCN(C)C2 20650106 HQASWQSPBOAKMD-UHFFFAOYSA-N 362.455 1.043 30 40 FDEB C=CCNC(=O)NC(=O)CN1CCCC[C@H]1CNC(=O)OC(C)(C)C 58192095 ATYWAOXGEXHQFA-ZDUSSCGKSA-N 354.451 1.377 30 40 FDEB C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCCc1ccccc1 408709255 QVYIBROSHMOYGX-UHFFFAOYSA-N 351.406 1.900 30 40 FDEB CC(C)CCNC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 9484524 NIVKJLRJKQMYCX-UHFFFAOYSA-N 364.471 1.620 30 40 FDEB NC(=O)Cn1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc21 409408455 QTEAYWRPTVPACW-GNTOHDJUSA-N 362.389 1.268 30 40 FDEB CCOC(=O)COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 254569215 NTPJXKLMZJECOW-DFEHZGFQSA-N 368.389 1.770 30 40 FDEB CN(C)C(=O)[C@@H]1CC[C@H](C(=O)NC2(c3cccc(C#N)c3)CCOCC2)O1 598925508 HLZTWSFARJAKNS-SJORKVTESA-N 371.437 1.316 30 40 FDEB NC(=O)COc1cccc(/C(O)=N/S(=O)(=O)c2cccc(Cl)c2)c1 48495916 IHWQOZXVDSWCPV-UHFFFAOYSA-N 368.798 1.898 30 40 FDEB N#Cc1ccc(CN2CCN(C(=O)CNC(=O)c3ccco3)CC2)cc1 23438360 SFGLTLWDVODNHM-UHFFFAOYSA-N 352.394 1.225 30 40 FDEB C=CCN(Cc1ccccc1)C(=O)[C@@H](C)NS(=O)(=O)c1cnn(C)c1 79069618 RNNWRDJPOXQDEC-CQSZACIVSA-N 362.455 1.302 30 40 FDEB C#CCOc1c(Cl)cc(Cl)cc1C=C1C(=O)NC(=S)NC1=O 409049648 XNVGWHRSIOCMGC-UHFFFAOYSA-N 355.202 1.920 30 40 FDEB Nc1nnnn1/N=C\c1cc(Br)c(O)c(Br)c1 35189325 RURYNVWYULHYCX-BASWHVEKSA-N 361.985 1.368 30 40 FDEB COc1ccc(OC)c(N2/C(=N\C(C)=O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 11907244 ZWVWEBUVLASKDE-HPHYPMJBSA-N 370.452 1.325 30 40 FDEB N#Cc1ccnc(N2CCN(c3ccc(=O)n(Cc4ccccc4)n3)CC2)n1 2086992673 RQDUQOYWHLGDRS-UHFFFAOYSA-N 373.420 1.280 30 40 FDEB N#Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2N)c1 11518917 JXJXXIQEGCYTAQ-UHFFFAOYSA-N 351.391 1.713 30 40 FDEB N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F 101309543 ATEOVWAMRRYFRX-GWCPFFAYSA-N 371.390 1.480 30 40 FDEB CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1ccccc1NS(C)(=O)=O 5573846 DRYPUULGPLRAFL-INIZCTEOSA-N 367.427 1.269 30 40 FDEB C=C1C(=O)O[C@@H]2[C@H](O)[C@H](C)[C@H]3C=CC(=O)[C@]3(C)[C@H](OC(=O)/C(C)=C\C)[C@@H]12 33737862 UQFKZAAOUCMTRM-CPHZWKEYSA-N 360.406 1.734 30 40 FDEB CN(C)C[C@H]1COC2(CCCC2)CN1S(=O)(=O)c1ccsc1C#N 585094397 YBAFVZSCGZEDDC-ZDUSSCGKSA-N 369.512 1.884 30 40 FDEB N#Cc1cccnc1N1C[C@H]2COCC[C@@]2(C(=O)N2CCC=C(F)C2)C1 685940427 KZZIVYGOOCGAGG-HNAYVOBHSA-N 356.401 1.882 30 40 FDEB C=C1CC[C@@H]2[C@@](C)(CC[C@H](O)[C@@]2(C)CO)[C@H]1C/C=C1/C(=O)OC[C@H]1O 5664615 BOJKULTULYSRAS-IQBYZYAHSA-N 350.455 1.963 30 40 FDEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C)c1 101312503 VVQYBJXHNCTPID-SAFUZZNQSA-N 354.453 1.243 30 40 FDEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C)c1C 101310741 YTKMBPNKEKUFMJ-QLXQBBHQSA-N 368.480 1.551 30 40 FDEB C#CCNC(=O)COC(=O)c1ccc(N2CCC[C@H](C)C2)c([N+](=O)[O-])c1 8362215 NHICNIUZUVXBJA-ZDUSSCGKSA-N 359.382 1.737 30 40 FDEB Cc1ncoc1C(=O)N1Cc2ccnn2C[C@H](Oc2ccc(C#N)cn2)C1 306138353 RVTJCKPISKQMJT-OAHLLOKOSA-N 364.365 1.550 30 40 FDEB C#CCOc1ccc(Br)cc1C=C1C(=O)NC(=S)NC1=O 408815793 UZYKVHDCEFRDGQ-UHFFFAOYSA-N 365.208 1.375 30 40 FDEB O=S1(=O)CC[C@]2(C[C@H](/N=C(/O)N[C@@H]3CCCc4occc43)CCO2)C1 329176294 BWGLSMWJDPWKDG-MRRJBJDNSA-N 368.455 1.897 30 40 FDEB N#Cc1ccc(OC2CCN(C(=O)N[C@H]3CC[S@@](=O)C3)CC2)c(F)c1 588628845 PSTJXXPWTWRLOL-ZJWNCGCPSA-N 365.430 1.771 30 40 FDEB Cc1ccc([C@H]2C[C@@H](C)N(C(=O)CCn3cc(C#N)c(O)nc3=O)C2)cc1 602139337 FYTAESGYDOKIDL-ZBFHGGJFSA-N 366.421 1.924 30 40 FDEB C=C1C(=O)O[C@@H]2C[C@]3(C)OC(=CC3=O)/C(C)=C\[C@@H](OC(=O)[C@@]3(C)O[C@H]3C)[C@@H]12 5495924 IJGHTANSNPLNNN-CRTIEPPVSA-N 374.389 1.765 30 40 FDEB N#Cc1ccccc1/C=C/C(=O)NS(=O)(=O)c1ccc2c(c1)OCCO2 42267960 FKSAMIUTSMBDSG-VMPITWQZSA-N 370.386 1.848 30 40 FDEB C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@@H](OC(C)=O)C[C@@H](O)[C@@]3(C)[C@@H](OC(C)=O)[C@H]12 4073932 JXEGMONJOSAULB-PHGZOOGPSA-N 366.410 1.375 30 40 FDEB biogenic CCN1/C(=N\C(=O)Cc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101314968 PJFRWADBQDKWMJ-LTUGMUNRSA-N 372.899 1.999 30 40 FDEB COc1cc(/C=N/OCc2nc(N)nc(N(C)C)n2)ccc1OC(F)F 21842159 FRYWPAUCZSZMLJ-FBCYGCLPSA-N 368.344 1.681 30 40 FDEB CN(C)S(=O)(=O)c1ccc(OCC(=O)Nc2cccc(C#N)c2)cc1 222756425 WJNHZIFQQXXVQV-UHFFFAOYSA-N 359.407 1.826 30 40 FDEB CN(C)c1ccc([C@@H]2CCCN2S(=O)(=O)c2ccccc2C#N)nn1 591604112 CYFIJVKOCIIICF-HNNXBMFYSA-N 357.439 1.940 30 40 FDEB C#CCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2c(C)cc(C)cc21 100893874 BHJJBZWBGKWIHS-HNENSFHCSA-N 355.419 1.529 30 40 FDEB N#Cc1c(CN2CCN(S(=O)(=O)N3CCCC3)CC2)cn2ccccc12 58191639 RYYXHJRGCSFOCF-UHFFFAOYSA-N 373.482 1.269 30 40 FDEB N#CCOC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 11052456 WCNVILHKJNPMIO-UHFFFAOYSA-N 354.292 1.426 30 40 FDEB C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)[C@H](O)CO 118916963 AWWCEQOCFFQUKS-KPFOFQKXSA-N 364.482 1.573 30 40 FDEB C=CCOc1c(Br)cc(/C=N\n2nnnc2N)cc1OC 34736336 JEVZMQNMRFWVIZ-CHHVJCJISA-N 353.180 1.473 30 40 FDEB CC(C)N1CNC(=NS(=O)(=O)c2ccc(Br)cc2)NC1 30874617 UUDYJEVORPTXOP-UHFFFAOYSA-N 361.265 1.312 30 40 FDEB Cc1cc(C(=O)N2CCC(OCC#CCN3CCN(C)CC3)CC2)c(C)o1 1888843037 IPMKWSREWGLYNT-UHFFFAOYSA-N 373.497 1.768 30 40 FDEB CN(CC(=O)OCC(=O)Nc1ccccc1SCC#N)c1ncccn1 23173847 JKRKAUNWSWIQJP-UHFFFAOYSA-N 371.422 1.710 30 40 FDEB CCO[C@H]1CCCN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)C1 58087558 ODMBTEBREMGUAA-HNNXBMFYSA-N 365.455 1.520 30 40 FDEB COc1ccc(N2/C(=N\C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 101318749 RWXCQBJCPMJCAN-FZJVYVCZSA-N 366.464 1.707 30 40 FDEB C#CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(OCC)cc1C 58209472 ZJZXHFALJDRBQE-AWEZNQCLSA-N 371.480 1.205 30 40 FDEB C=CCN1C(=O)/C(=C\NC[C@]2(C)C[C@H](O)CC(C)(C)C2)C(=O)NC1=S 19535494 GNMAUULCZHCYGS-VDIVVBLYSA-N 365.499 1.467 30 40 FDEB CN(C)c1ccc([C@@H]2C3=C(CCCC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)cc1 18062354 OBVXEECJIGGTKD-CQSZACIVSA-N 352.394 1.694 30 40 FDEB C=CCN1C(=O)/C(=C/[C@H]2C(=O)N(c3ccccc3)N=C2C)C(=O)NC1=S 408901797 CKTYWYYHUZVBJJ-PCRWRXJSSA-N 368.418 1.381 30 40 FDEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@H]1C=C[C@H]2C1 408875180 GTHUMSUBKZZYKX-VYUFEPMGSA-N 356.294 1.644 30 40 FDEB N#Cc1ccsc1NC(=O)CCN1CCN(C(=O)[C@H]2CCCO2)CC1 25388602 HJOPQAVPDBQCHD-CQSZACIVSA-N 362.455 1.272 30 40 FDEB COC(=O)c1cc(C#N)c(=O)n(CC(=O)NC23CC4CC(CC(C4)C2)C3)c1 25962233 NTAKHBWTQHVYSW-UHFFFAOYSA-N 369.421 1.592 30 40 FDEB CCn1cc(C#N)c(=O)n(C[C@@H](O)COCc2ccccc2Cl)c1=O 28919854 LLRBZOVPJFKYDU-CQSZACIVSA-N 363.801 1.133 30 40 FDEB C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1ccc(OC)cc1 4284301 WQYCFLNYQLASFZ-AWEZNQCLSA-N 369.377 1.632 30 40 FDEB C[C@H](OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)Nc1ccc(C#N)cc1 7250504 NMRZUKWHJFJOAV-LBPRGKRZSA-N 362.349 1.718 30 40 FDEB C#CCNC(=O)COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1 8372054 KLODSOOAXXEPIQ-SFHVURJKSA-N 364.401 1.320 30 40 FDEB Cc1cc(C)cc(N2/C(=N\C(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 101309391 QFBPCCLPDCUFEK-QJGXAYKQSA-N 363.464 1.819 30 40 FDEB CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)N(C)Cc1nc2ccccc2c(=O)[nH]1 36389670 MYXOWKHSYYKVDQ-YJYMSZOUSA-N 355.442 1.798 30 40 FDEB COC(=O)C1=C(C(=O)c2ccc(OC)cc2)C(=O)C(=O)N1c1ccccc1 4492262 FTSMWWNXPUWKJN-UHFFFAOYSA-N 365.341 1.921 30 40 FDEB CS[C@H]1C(C(=O)c2ccco2)=C(CC(=O)O)C(=O)N1C[C@H]1CCCO1 62716362 LHFKOOCPCXVHBS-QGHHPUGFSA-N 365.407 1.944 30 40 FDEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c(O)c([N+](=O)[O-])c1 409149300 AXYLHZLXVXABLT-IKVVNCLDSA-N 357.322 1.450 30 40 FDEB C=C1CC[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@]2(C)[C@@H]1C/C=C1\C(=O)OC[C@H]1O 48016695 BOJKULTULYSRAS-CWTRUAIDSA-N 350.455 1.963 30 40 FDEB biogenic,in-vitro CO[C@@H]1C[C@@H](COc2cccnc2)N(C(=O)c2ccc(C#N)c(C)n2)C1 1775957394 RXFGPBDZIIKNHC-DOTOQJQBSA-N 352.394 1.965 30 40 FDEB CC(=O)N1C(=O)[C@@]2(N=C(N)N/C(=N/c3cccc(C)c3)N2)c2ccccc21 19339160 YLWHWWLIWUOMBY-LJQANCHMSA-N 362.393 1.236 30 40 FDEB O=C(CCC1=CCN(C(=O)c2ccc(Nc3nccs3)nc2)C1)NO 643550428 HEBFJXVDHLNNRV-UHFFFAOYSA-N 359.411 1.950 30 40 FDEB N#Cc1ccc(OCCn2c(C(F)(F)F)ccc(C(N)=O)c2=O)cc1 14123161 FYQJBWSKAZYSNZ-UHFFFAOYSA-N 351.284 1.917 30 40 FDEB CC(C)=NNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl 1107811 CKOCCHRNUGYXOT-UHFFFAOYSA-N 360.805 1.933 30 40 FDEB Cn1c(=O)c(C2=NNC(=O)/C2=N\Nc2nccs2)c(O)c2ccccc21 100353756 QDYCATYTUJHSHE-UHFFFAOYSA-N 368.378 1.003 30 40 FDEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OC 409404111 CBOLZHFWDIEZKS-LWWSYDQCSA-N 371.349 1.753 30 40 FDEB Cc1nn(C(N)=S)c(O)c1[C@H](c1cccc([N+](=O)[O-])c1)C(C#N)C#N 4520467 GJVSFCILLDKUAW-CYBMUJFWSA-N 356.367 1.692 30 40 FDEB CCOC(=O)c1nc[nH]c1N/N=C(/C#N)C(=O)Nc1ccc(OC)cc1 5799562 UJBPTHIFKWVFEK-MTJSOVHGSA-N 356.342 1.525 30 40 FDEB N#Cc1ccc(N2C[C@@H]3OCC(=O)N(Cc4ccc(F)cc4)[C@@H]3C2)nc1 67897378 NBSIVVAIWFKVBI-SJORKVTESA-N 352.369 1.709 30 40 FDEB biogenic,in-vitro CCCNC(=O)CSc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[nH]1 31610491 KQEIBJNPHOCADT-UHFFFAOYSA-N 358.423 1.935 30 40 FDEB C[C@]1(CNC(=O)N2CCC(Oc3ccc(C#N)cc3F)CC2)CCC(=O)N1 590841151 ZHAGXTRGUBJLSW-LJQANCHMSA-N 374.416 1.919 30 40 FDEB C=CCN1C(=O)[C@@H]2[C@@H](C(C)=O)N3c4ccc(OC)cc4C=C[C@@H]3[C@@H]2C1=O 248381795 VBKZIUNJDQWOPM-VSZNYVQBSA-N 352.390 1.655 30 40 FDEB OC[C@@H]1O[C@H](C(/N=N\c2ccccc2)=N\Nc2ccccc2)[C@H](O)[C@@H]1O 104216755 OCAOTJBGQGWLFR-MOJJIVEQSA-N 356.382 1.677 30 40 FDEB N#Cc1ccc(CNC(=O)CN2CC3(CCOCC3)CC[C@@H]2CO)cc1 528640331 NTESAZQXNSSVOL-GOSISDBHSA-N 357.454 1.428 30 40 FDEB COc1c2ccc(C(=O)N3CCc4[nH]c(=O)c(C#N)cc4C3)cc2nn1C 225682196 PGJFLOSYOLUULZ-UHFFFAOYSA-N 363.377 1.340 30 40 FDEB C=CCN1C(=O)CCC12CCC(NS(=O)(=O)c1cn(C)cn1)CC2 96228570 GNCROAPPYRIWET-UHFFFAOYSA-N 352.460 1.188 30 40 FDEB CCN(CC)c1ccc([C@H]2[C@@H](C#N)C(=O)NC(=O)[C@@H]2[n+]2ccccc2)cc1 5014822 UJIQBQSDUPGAQL-CEXWTWQISA-O 363.441 1.941 30 40 FDEB C=CCc1ccc(OC[C@H](O)CN2C(=O)N[C@@](C)(CC)C2=O)c(OC)c1 24091118 MMONFEQQLUXJHA-KUHUBIRLSA-N 362.426 1.884 30 40 FDEB COc1ccc(OC)c2c1CN(CC(=O)NC1(C#N)CCCC1)C[C@@H]2O 53145532 YJTWHMUFQKKRSF-AWEZNQCLSA-N 359.426 1.505 30 40 FDEB O=C(C[C@@H]1NC(N/N=C\c2ccccc2)=NC1=O)Nc1ccc(F)c(F)c1 61721544 UNAOLPOFNXXWKQ-UNUHRMFVSA-N 371.347 1.772 30 40 FDEB Cn1c(N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)c(C#N)c(=O)n(C)c1=O 12538871 PJXVNLPGFCMLFX-GFCCVEGCSA-N 364.409 1.216 30 40 FDEB O=C(NCC#Cc1ccccc1)NCCCN1C(=O)NC2(CCCC2)C1=O 45864512 LVHLAUCLFBCBDG-UHFFFAOYSA-N 368.437 1.592 30 40 FDEB COc1ccc(N2/C(=N\C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 100937525 NAFDKXQTFKMFDO-OVZRNVPMSA-N 368.480 1.953 30 40 FDEB C=CCNC(=O)NC(=O)COC(=O)c1cc(C2CC2)nn1-c1ccccc1 7785969 OZZOUXLTFOQYSU-UHFFFAOYSA-N 368.393 1.918 30 40 FDEB C[C@@H](NC(=O)c1cccc(S(=O)(=O)NCCC#N)c1)c1ccccn1 28784795 IYGBZCPZDGDYNP-CYBMUJFWSA-N 358.423 1.765 30 40 FDEB CC[C@@H](C)n1c(=O)c(Br)c(C)n(/N=C(\C)CC(=O)OC)c1=O 255190091 UYSFBNBLDHFINA-PTPOTIKZSA-N 374.235 1.839 30 40 FDEB CC(C)(C(=O)O)C1(O)CCN(S(=O)(=O)c2cccc(CC#N)c2)CC1 619709092 PBDGFLLKFZBAMV-UHFFFAOYSA-N 366.439 1.379 30 40 FDEB CNC(=O)c1ccc([C@H]2CCCCN2CC(=O)N[C@](C)(C#N)C2CC2)n1C 548680121 ITYCMXAHYDQFOY-OXQOHEQNSA-N 371.485 1.720 30 40 FDEB C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\C)C[C@@H](OC(=O)/C(C)=C/CO)[C@H]12 155827422 VSSKJOWJRGBTGI-LLAAETBZSA-N 362.422 1.984 30 40 FDEB biogenic,in-vitro Cc1nc(N2CC[C@H]3CN(c4ccc(C#N)cn4)C[C@@H]32)c2cnn(C)c2n1 1889149202 GWECFVIUZUGAAN-HOCLYGCPSA-N 360.425 1.654 30 40 FDEB C=CCNC(=S)Nc1cccc(NC(=O)C[C@H](NCC=C)C(=O)O)c1 5259009 FFZVIGXWYMHJCO-AWEZNQCLSA-N 362.455 1.716 30 40 FDEB C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)c2c(C)cc(C)cc2C)c1=O 7394497 XNKGXVXOHJJVJH-UHFFFAOYSA-N 369.421 1.352 30 40 FDEB C=CCn1c(N/N=C\c2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C 62825034 FIQIHHQWFNJXDT-GRSHGNNSSA-N 372.816 1.719 30 40 FDEB CCCCn1c(N)c(N(CC)C(=O)c2ccc(C#N)cc2)c(=O)[nH]c1=O 6508148 ZTDIJULDOBURQP-UHFFFAOYSA-N 355.398 1.457 30 40 FDEB CN(c1ccccc1)c1nc(N)nc(/C(N)=N\OC(=O)c2ccco2)n1 4709439 ZBPZVUPTYCJSDU-UHFFFAOYSA-N 353.342 1.292 30 40 FDEB Cc1nc(C)c(S(=O)(=O)Nc2c(C#N)cnn2C2CCOCC2)s1 579717927 BTNOZCAWEGDBOP-UHFFFAOYSA-N 367.456 1.980 30 40 FDEB NC(=S)N/N=C\c1ccc(OC(=O)COc2ccc(Cl)cc2)cn1 5203036 MMDRMMMYUBKHFV-GXHLCREISA-N 364.814 1.887 30 40 FDEB C=CCN1C(=O)C(=O)N(CC(=O)Nc2cccc(Cl)c2Cl)C1=O 5806776 JTNDOMXVKBPHHP-UHFFFAOYSA-N 356.165 1.909 30 40 FDEB CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@@H]1[C@@]3(CO3)[C@@]2(C)[C@H]2OC(C)=N[C@]12O 5648835 VPAFCFZXLOFBST-UTNGTADYSA-N 363.410 1.338 30 40 FDEB C=CCc1ccc(OC[C@H](O)CN2C(=O)N[C@](C)(C3CC3)C2=O)c(OC)c1 14251563 RSGXOCRJMWAZSY-FOIQADDNSA-N 374.437 1.884 30 40 FDEB C=CCN1C(=O)c2ccc(C(=O)N3CCC(C(=O)OCC)CC3)cc2C1=O 17169521 KDOGLVQZGJNRQC-UHFFFAOYSA-N 370.405 1.884 30 40 FDEB CC(=O)/C(=C\n1ccc(=O)[nH]c1=S)C(=O)Nc1ccc([N+](=O)[O-])cc1 5314841 FHYMNRJUDQLZFL-XYOKQWHBSA-N 360.351 1.883 30 40 FDEB CCOC(=O)c1ccc(NC(=O)CSc2ncc(C#N)c(N)n2)cc1 22031334 ICERSOUHPABYMR-UHFFFAOYSA-N 357.395 1.838 30 40 FDEB N#Cc1ccc(O[C@H]2CN(C(=O)c3cscn3)Cc3ccnn3C2)nc1 306125942 DGOMUPVZZJACEN-AWEZNQCLSA-N 366.406 1.710 30 40 FDEB CC(=O)Oc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409359583 WVGXKJKUGACKNA-UHFFFAOYSA-N 368.305 1.818 30 40 FDEB O=c1c2ccccc2nc(O)n1N=Cc1ccc(N2CCOCC2)cc1 409358674 LBYMUPIXRCYDIB-UHFFFAOYSA-N 350.378 1.821 30 40 FDEB COCCCn1c(=C(C#N)C#N)s/c(=C\c2cc(C)ccc2C)c1=O 96793351 AEFVUCVUVPLXGJ-YVLHZVERSA-N 353.447 1.590 30 40 FDEB N#Cc1ccc(CN2CCN(c3nccc(N4CCOCC4)n3)CC2)cc1 610908697 HLBNVZHZERQAGK-UHFFFAOYSA-N 364.453 1.507 30 40 FDEB CCN(C(=O)CSCc1ccc(C#N)cc1)[C@@H]1CCS(=O)(=O)C1 57680034 FBOCMXJLSMXARJ-OAHLLOKOSA-N 352.481 1.827 30 40 FDEB CCN(C(=O)[C@H](C)OC(=O)c1ccc(C#N)cc1)[C@@H]1CCS(=O)(=O)C1 15706769 YCBXECGGPWUAKB-SWLSCSKDSA-N 364.423 1.139 30 40 FDEB COCC/N=C1\NC(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S1 7882732 KHWPPLNQNURNOZ-NSHDSACASA-N 352.372 1.157 30 40 FDEB COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCCN2CCOCC2)cc1 18183017 SCPLJXUWYQSPOM-GOSISDBHSA-N 374.437 1.702 30 40 FDEB O=[N+]([O-])c1ccc([C@H](O)[C@@H](CO)/N=C/c2cc([N+](=O)[O-])ccc2O)cc1 20790076 JRIWDBPNCCULFC-DFWWSXBOSA-N 361.310 1.722 30 40 FDEB COc1cc(OC)cc(C(=O)Nc2nnc(SCC(=O)NO)s2)c1 9829541 URZCIWSYFZPQRX-UHFFFAOYSA-N 370.412 1.405 30 40 FDEB NC(=O)c1ccccc1OCC#CCNC(=O)c1cc(-c2ccco2)on1 90743679 LIIXDZJGDGUNIK-UHFFFAOYSA-N 365.345 1.846 30 40 FDEB N#Cc1ccccc1NC(=O)c1c2c(nn1[C@H]1CCS(=O)(=O)C1)CCC2 585188833 YSFZKITUNCKXBF-ZDUSSCGKSA-N 370.434 1.855 30 40 FDEB Cc1cc(N2CCOCC2)nc(N2CCN(c3ccc(C#N)cn3)CC2)n1 1888849964 YDVLBGDMJNNYHI-UHFFFAOYSA-N 365.441 1.215 30 40 FDEB N#Cc1ccc(NC(=O)CN2C(=O)C(=O)N(Cc3cccs3)C2=O)cc1 32814398 LBSZTSPEZMWBGM-UHFFFAOYSA-N 368.374 1.549 30 40 FDEB C[C@@H](Sc1ncc(C#N)c(N)n1)C(=O)Nc1ccc([N+](=O)[O-])cc1C#N 9221076 KFLLIMOWQZDIEJ-MRVPVSSYSA-N 369.366 1.830 30 40 FDEB COc1ccc(C(=O)NS(=O)(=O)Cc2ccccc2C#N)cc1OC 42307467 WBMZVRGEMMXGLE-UHFFFAOYSA-N 360.391 1.835 30 40 FDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(c2nccs2)CC1 10270216 GOIFZAKPPXBPIQ-UHFFFAOYSA-N 371.466 1.601 30 40 FDEB Cc1cc(C)cc(N2/C(=N\C(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@H]32)c1 101309388 QFBPCCLPDCUFEK-KRGDBVFUSA-N 363.464 1.819 30 40 FDEB N#Cc1cccc(C(=O)Nc2ccc([C@@H](O)[C@H]3COCC(=O)N3)cc2)c1 67896901 XCUJYIFAUQLMAH-SJLPKXTDSA-N 351.362 1.359 30 40 FDEB biogenic,in-vitro CN1/C(=N/C(=O)COc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21 13681280 ZLMCYZYMFFLCNR-DDVQTAGUSA-N 374.871 1.446 30 40 FDEB NC(=O)Cn1cc(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc21 409358227 KUXZCNFDWRDRTH-UHFFFAOYSA-N 361.361 1.424 30 40 FDEB C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]3CC[C@@](O)(C(=O)CO)[C@@]3(C)C[C@@H]3O[C@@]312 503932773 FJCQSIDXADHVFH-IUAIVACJSA-N 360.450 1.942 30 40 FDEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F)C1CC1 95915213 SJMFVAXABCVSMA-WWTZIWLLSA-N 372.418 1.976 30 40 FDEB COc1cccc(N2/C(=N/C(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 5246975 XIUIXJYRWHLOGJ-OVJMFRMASA-N 365.436 1.210 30 40 FDEB N#CC1(C(=O)N2CCC3(CC2)CN(c2cncnc2)C(=O)CO3)CCCC1 1565556618 XLHCVZLSLBUFHR-UHFFFAOYSA-N 369.425 1.285 30 40 FDEB CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1cccc(OC)c1 102660953 DEAUCJYPJCFMPE-BKJYESAMSA-N 368.480 1.702 30 40 FDEB C=CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(C)ccc2OC)C1 6426406 YTYJYPGFOCCJRW-CQSZACIVSA-N 352.456 1.707 30 40 FDEB C=CCn1c(=O)[nH]c(O)c([C@H]2c3[nH]c4ccccc4c3CCN2C)c1=O 9332215 CVCVDZZKMUMZHK-INIZCTEOSA-N 352.394 1.487 30 40 FDEB biogenic N#CCOc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-] 409409814 XJSHPTJHDGFXIX-GVAFMPQTSA-N 366.333 1.638 30 40 FDEB N#Cc1ccc(Cl)cc1N1C(=O)[C@H]2[C@H]3C=C[C@@](C4OCCO4)(O3)[C@@H]2C1=O 409296078 HASRARVXRQGYGQ-KHSSZTOVSA-N 372.764 1.398 30 40 FDEB CO[C@@H]1[C@@H](COS(=O)(=O)c2ccc(C)cc2)O[C@H]2OC(C)(C)O[C@@H]21 5063605 LLDNGDWGHIJMCN-TUVASFSCSA-N 358.412 1.592 30 40 FDEB N#Cc1nccnc1O[C@@H]1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)C1 225805243 AFWNKPRDKRAULZ-CYBMUJFWSA-N 372.406 1.125 30 40 FDEB C#CCNS(=O)(=O)c1cccc(C(=O)N[C@@H]2COc3ccccc3C2)c1 53044777 LOKUQLLVFISZKV-INIZCTEOSA-N 370.430 1.332 30 40 FDEB COC(=O)C1=C(C(=O)c2cccs2)[C@H](c2ccco2)n2nnnc2N1 10232439 GSAUEDQLFMSRMU-LBPRGKRZSA-N 357.351 1.653 30 40 FDEB CCOC(=O)N1CCC(=NNS(=O)(=O)c2ccc(OCC)cc2)CC1 4863760 FFILNKLVUSXVMR-UHFFFAOYSA-N 369.443 1.972 30 40 FDEB C=C1C(=O)O[C@H]2[C@H](OC(=O)C=C(C)C)C(C)=C3C(=O)C=C(C)[C@@H]3[C@@H](O)[C@@H]12 35458505 SNZHVLUQMJWWPN-AIHBUXEESA-N 358.390 1.798 30 40 FDEB biogenic,in-vitro C=C1C(=O)O[C@H]2C[C@]3(C)[C@@H]([C@@H](OC(=O)/C(C)=C/C)[C@H]12)[C@](C)(O)CC[C@H]3O 4073964 RDPOODRUMBKGIJ-IUMYFJDVSA-N 364.438 1.894 30 40 FDEB biogenic Cc1cc(NC(=O)CSc2sc3c(O)nc(=O)[nH]c3c2C#N)on1 12446721 WGRVOIMKTGKVDY-UHFFFAOYSA-N 363.380 1.589 30 40 FDEB C=CCc1ccc(OC[C@@H](O)CN2C(=O)N[C@](C)(C3CC3)C2=O)c(OC)c1 14251561 RSGXOCRJMWAZSY-MGPUTAFESA-N 374.437 1.884 30 40 FDEB C=CCn1c(SCC(=O)NCC(=O)OCC)nnc1-c1ccco1 16755515 BWBZTASUURYTNS-UHFFFAOYSA-N 350.400 1.496 30 40 FDEB Cc1nc(N2CCOCC2)cc(N2CCN(c3ccnc(C#N)c3)CC2)n1 2086884398 LYYQPSLBFSTQAG-UHFFFAOYSA-N 365.441 1.215 30 40 FDEB CC(=O)c1cc2c(cc1NC(=O)Cn1c(C)cc(C)c(C#N)c1=O)OCO2 40033966 VDTWDHQDNRIIPH-UHFFFAOYSA-N 367.361 1.907 30 40 FDEB C=CCn1c(C)nnc1SCc1nc2ccccc2c(=O)n1CC(N)=O 24507002 SONBTMFGUKAOJF-UHFFFAOYSA-N 370.438 1.260 30 40 FDEB COCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCCC1 2305049 PMOODWWXPZUASR-AWEZNQCLSA-N 353.426 1.990 30 40 FDEB C=CCNC(=S)N/C=C1\C(=O)N(c2ccccc2)N=C1C(=O)OCC 104304753 HZRVHYWGNAKBHL-QBFSEMIESA-N 358.423 1.486 30 40 FDEB CCOc1ccc(N2/C(=N\C(C)=O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 101309220 GSUYXYRJAHRDNT-CZYXKEEPSA-N 354.453 1.707 30 40 FDEB C=CCNS(=O)(=O)c1cccc(C(=O)NCCN(C(C)C)C(C)C)c1 12912307 VMDHWPUWHRUHQM-UHFFFAOYSA-N 367.515 2.000 30 40 FDEB COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 5306410 LHEXGHDMCRGRNJ-LQTLPLJTSA-N 358.416 1.074 30 40 FDEB CC(=O)OCCC(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N 72313825 FIPKWWLODDCUEO-UHFFFAOYSA-N 355.398 1.328 30 40 FDEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 101317377 DEPOTKSHTJPHDF-NZQCTYEBSA-N 374.871 1.588 30 40 FDEB N#Cc1c[nH]nc1NC(=O)C(=O)N1CCN(c2ccc(Cl)cc2)CC1 12324069 BANMRLNXJZUGSD-UHFFFAOYSA-N 358.789 1.222 30 40 FDEB Cn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccncc1)C1=C(CC(C)(C)CC1=O)N2 4248268 RUOZNLXULQGGAK-ZDUSSCGKSA-N 352.394 1.669 30 40 FDEB C=CCn1c(=O)c2c(nc3n2CCCN3c2ccccc2C)n(C)c1=O 4249409 KMHZUYRZTRZTSS-UHFFFAOYSA-N 351.410 1.933 30 40 FDEB COCc1cc(C)n(CC(=O)Nc2ccc3c(c2)OCO3)c(=O)c1C#N 6659752 DOWLZPVUPZYRHY-UHFFFAOYSA-N 355.350 1.542 30 40 FDEB C=CCNC(=O)NC(=O)CN1CCC(C(=O)Nc2ccccc2O)CC1 15043126 NLYLJFQWIZQWDP-UHFFFAOYSA-N 360.414 1.055 30 40 FDEB CC(C)[C@H](N)C(=O)N[C@@H](/C(O)=N/S(=O)(=O)c1ccc(N)cc1)C(C)C 31769666 HVIIIZLDYUDMFW-UONOGXRCSA-N 370.475 1.038 30 40 FDEB OC[C@]1(F)CCN(/C(O)=N/[C@@H](Cc2ccccc2)CN2CCOCC2)C1 328726778 ZTVZJYWTAVORRV-HKUYNNGSSA-N 365.449 1.250 30 40 FDEB N#C[C@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)NC12CCCC2 14163122 GALBKDPRAXJVGV-KRWDZBQOSA-N 351.454 1.743 30 40 FDEB CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 101314311 LUQREBQLVFNELA-YXEAAEFPSA-N 356.444 1.833 30 40 FDEB O=S1(=O)CC[C@@H](/C(O)=N/S(=O)(=O)C2=Cc3ccccc3CC2)C1 58040446 OQTHHDDMJPODMH-CYBMUJFWSA-N 355.437 1.695 30 40 FDEB CCOC(=O)C[n+]1c(N)n(/N=C/c2ccc([N+](=O)[O-])o2)c2ccccc21 2066576 WSJJQJGMMMUUQL-GIJQJNRQSA-O 358.334 1.458 30 40 FDEB C=CCNC(=O)NC(=O)CN1CCN(C(=O)C(C)(C)c2ccccc2)CC1 29693410 YDDOCAGGABKPLQ-UHFFFAOYSA-N 372.469 1.120 30 40 FDEB COc1ccc(S(=O)(=O)N2CC(NC(=O)c3ccc(C#N)cc3)C2)cc1 89453892 UQBWQWWAZZRRJM-UHFFFAOYSA-N 371.418 1.370 30 40 FDEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1O 254809126 XTIPKCWKHBWVRX-LWWSYDQCSA-N 371.349 1.840 30 40 FDEB NC(=O)c1cncc(C#CC2(NC(=O)Cc3ccncc3)CCCCC2)c1 12337527 ZULLISVWOQFURF-UHFFFAOYSA-N 362.433 1.989 30 40 FDEB N#Cc1c[nH]c(=Nc2cc(C[C@@H]3COCCN(CC(=O)O)C3)ccn2)s1 2037853945 HSTNVRDNQVTVNT-ZDUSSCGKSA-N 373.438 1.151 30 40 FDEB N#Cc1cnc(N2CCCN(c3ccc4nncn4n3)CC2)c(Cl)c1 1565520820 SMIFVCLXMOJOEY-UHFFFAOYSA-N 354.805 1.761 30 40 FDEB CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 5321533 LUQREBQLVFNELA-RGHHBTPQSA-N 356.444 1.833 30 40 FDEB N#Cc1c2c(c3nncn3c1NCCCO)CN(Cc1ccccc1)CC2 20713805 FCNKMTRTDGMHOF-UHFFFAOYSA-N 362.437 1.954 30 40 FDEB COCCN1CCC[C@H](NS(=O)(=O)c2ccc(C#N)c(Cl)c2)C1 78532981 RLDTYYVZLWVXIO-ZDUSSCGKSA-N 357.863 1.601 30 40 FDEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C 101312115 PBSABUCYRCLYLU-SAFUZZNQSA-N 354.453 1.243 30 40 FDEB C=CCN1C(=O)[C@@H](C(=O)N2CCOCC2)[C@@H]2C[C@]1(C)Oc1ccccc12 100622032 DGPRBILWCFOGOL-MDYRTPRTSA-N 356.422 1.772 30 40 FDEB CCOCCCn1c(=C(C#N)C#N)s/c(=C\c2ccc(F)cc2)c1=O 96793358 UZVGSGUJBJFZGA-YBEGLDIGSA-N 357.410 1.502 30 40 FDEB COc1cccc(N2C(=O)NC(=O)[C@@H](/C=N\Cc3ccccn3)C2=O)c1 408531315 GRHIJSLVENNQPT-MXDDHBLUSA-N 352.350 1.560 30 40 FDEB COC(=O)[C@@H](C)Oc1ccccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409408318 XQIVVIWLUNOMDZ-HVCLXXKLSA-N 368.389 1.768 30 40 FDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 96101631 HBKOIPNJBDGDQW-UCYUTRIASA-N 358.872 1.957 30 40 FDEB COc1ccccc1OCC#CCNC(=O)CNC(=O)c1ccccc1 90610326 KHURIOZKWQKRFW-UHFFFAOYSA-N 352.390 1.624 30 40 FDEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@]1(O)CC[C@@]2(O)C(=O)CO 12672200 NBOPGWCQYLBUPH-HWGFASNLSA-N 362.466 1.926 30 40 FDEB in-vitro CCOC(=O)COc1ccc(/C=N/n2c(C)nnc2S)cc1OC 6385667 ZSNVAOAKPMPUJO-LZYBPNLTSA-N 350.400 1.708 30 40 FDEB CN(C)S(=O)(=O)c1ccc(OCCOC(=O)C2(C#N)CCCC2)cc1 25066651 DJCXPVUMVYFWSA-UHFFFAOYSA-N 366.439 1.943 30 40 FDEB N#CCc1ccc(NC(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)cc1 6657445 FGPOQTLSPRAEAH-UHFFFAOYSA-N 362.345 1.785 30 40 FDEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 101300648 LHEXGHDMCRGRNJ-AZNAFKMUSA-N 358.416 1.074 30 40 FDEB Cc1ccc(N2/C(=N\C(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1F 101314688 APDNZANGFMZAEK-BHQQRDBZSA-N 367.427 1.649 30 40 FDEB C=CCN1/C(=N/C(=O)Cc2cccs2)S[C@@H]2CS(=O)(=O)C[C@@H]21 5321378 CUTWWXKAWXTYEI-WDHIUNPCSA-N 356.494 1.574 30 40 FDEB N#Cc1c(F)cccc1N1CCN(C(=O)CCCCN2CCOCC2)CC1 171664726 NXYSUGPWORXUNG-UHFFFAOYSA-N 374.460 1.848 30 40 FDEB C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C[C@@H](O)C1=CCOC1=O 31158491 KHQNSSJNIXVKMK-UQZPWQSVSA-N 350.455 1.963 30 40 FDEB biogenic,in-vitro CCN1C(=O)c2ccc(-c3ccc(C=Nn4nnnc4N)o3)cc2C1=O 245227543 IYPQIROQPRRJKI-UHFFFAOYSA-N 351.326 1.013 30 40 FDEB CCn1c(O)nnc1[C@@H]1C[C@H](OC)CN1CCOc1ccc(C#N)cc1 1775957141 FPAAIUYSKDXKFQ-HOTGVXAUSA-N 357.414 1.716 30 40 FDEB CCNc1oc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1C#N 12421103 JKOMBTMBGNXQOB-UHFFFAOYSA-N 362.411 1.666 30 40 FDEB COc1ccccc1CN1/C(=N\C(C)=O)S[C@@H]2CS(=O)(=O)C[C@@H]21 103730870 BNADJTHTARTUAO-HPHYPMJBSA-N 354.453 1.312 30 40 FDEB NS(=O)(=O)c1ccc(N/N=C/c2ccccc2C(=O)O)c([N+](=O)[O-])c1 9140398 WYWALDPPNQYKEC-LZYBPNLTSA-N 364.339 1.386 30 40 FDEB Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc(O)c1)C1=C(CCCC1=O)N2 4318767 KUYCPGZABAANGP-CQSZACIVSA-N 353.378 1.354 30 40 FDEB COc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1OC(C)=O 409357287 IFWKFKJRARYQAM-UHFFFAOYSA-N 353.334 1.918 30 40 FDEB N#Cc1nccnc1O[C@@H]1CCCN(C(=O)[C@H]2COc3ccccc3O2)C1 225482569 TXDHDQVGSAVJIU-CXAGYDPISA-N 366.377 1.558 30 40 FDEB N#Cc1ccc(OC[C@]23COC[C@H]2CN(C(=O)c2cscn2)C3)nc1 96109106 DBNNJIHTIHETBG-DYVFJYSZSA-N 356.407 1.577 30 40 FDEB NC(=S)N/N=C\c1ccc(OC(=O)COc2ccccc2Cl)cn1 5203039 JMKQBSDQJKEATH-GXHLCREISA-N 364.814 1.887 30 40 FDEB N#CC1(C(=O)N2CCOC[C@@]3(C[C@H](Cn4ccnc4)CO3)C2)CCCC1 1565544430 KNNTWOKZZQLVCF-VQIMIIECSA-N 358.442 1.601 30 40 FDEB CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 5321530 LUQREBQLVFNELA-TWWIOWFMSA-N 356.444 1.833 30 40 FDEB N#Cc1cc([N+](=O)[O-])cnc1N1CCC(C(=O)NC[C@@H]2CCCO2)CC1 32829832 WZBMQBFNYZDUEY-HNNXBMFYSA-N 359.386 1.373 30 40 FDEB C=CCN1C(=O)N=C(O)/C(=C2\C[C@@H](c3ccc(OC)c(OC)c3)NN2)C1=O 9109861 PWDCWNFUXGRFJK-HTEPKEGRSA-N 372.381 1.602 30 40 FDEB CN(CCC#N)C(=O)COC(=O)c1ccc(I)cc1 3284782 VRCQJPPGBQMYPC-UHFFFAOYSA-N 372.162 1.820 30 40 FDEB C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1ccccc1OC 4278883 ZJSAEVAFHOBZDF-CQSZACIVSA-N 369.377 1.632 30 40 FDEB Cc1cc(N2CCN([C@@H](C)C(N)=O)CC2)n2c(nc3ccccc32)c1C#N 75107056 ZHDZWWMVUIFYAZ-AWEZNQCLSA-N 362.437 1.663 30 40 FDEB Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 225667633 WULAHSGCNHNZAB-KEYYUXOJSA-N 353.440 1.968 30 40 FDEB N#Cc1nccnc1O[C@@H]1CCCN(C(=O)c2cnc3ccccc3n2)C1 225483339 DUXXNSVLISDCLF-CYBMUJFWSA-N 360.377 1.975 30 40 FDEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(O)c(OC)c2)C(=O)NC1=S 1200909 YOKXELRIGMPSIG-WEVVVXLNSA-N 352.799 1.867 30 40 FDEB O=C(NCc1ccccc1)[C@H]1C(=O)N(Cc2ccccc2)C(=O)/C1=N\O 17176573 ZOQXUJLFEPIFKX-UFPHYQGISA-N 351.362 1.318 30 40 FDEB N#Cc1ccnc(N2C[C@@H]3CN(S(=O)(=O)Cc4ccccc4)C[C@H]3C2)n1 1888873072 ILENHUADEIATGB-HZPDHXFCSA-N 369.450 1.246 30 40 FDEB CCn1cnc2c(N3C[C@H]4CN(c5cccc(C#N)n5)C[C@@H]4C3)ncnc21 1888897785 QRGPGUXYPZXHKG-ZIAGYGMSSA-N 360.425 1.685 30 40 FDEB O=C1C(=O)N2C(=C1C(=O)N1CCOCC1)c1ccccc1CC21CCCC1 2192381 MVSAEXAZFFLNMQ-UHFFFAOYSA-N 366.417 1.537 30 40 FDEB biogenic O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F)C1CC1 101306107 JVQJDLXUTOWJFS-LTUGMUNRSA-N 354.428 1.837 30 40 FDEB C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1ccc(C)cc1 6427001 BZQSGZIZAZMFST-AWEZNQCLSA-N 353.378 1.932 30 40 FDEB N#Cc1ncn(-c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])n1 14272016 MIVWERREHBGBTG-UHFFFAOYSA-N 362.371 1.222 30 40 FDEB CCOC(=O)c1ccc(NC(=O)C[n+]2ccc3c(c2)NCCN3C)cc1 95459922 NYVPBOJFBAFJNG-UHFFFAOYSA-O 355.418 1.651 30 40 FDEB COc1ccc(OC)c(NC(=O)CSc2nc(=O)[nH]c(C)c2C#N)c1 32776349 RCHQHOPFZMIFOF-UHFFFAOYSA-N 360.395 1.698 30 40 FDEB NC(=O)CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1F 96318748 LZEHPPHBFVGIJW-MRXNPFEDSA-N 354.337 1.889 30 40 FDEB C=CCNC(=O)N1CC[C@@](C)(O)[C@@H](NC(=O)COC)[C@@H]1c1ccccc1 604383313 VEEHFSARILUNQX-JENIJYKNSA-N 361.442 1.211 30 40 FDEB biogenic,in-vitro Cc1ccc(S(=O)(=O)O[C@H]2CO[C@@H]3[C@@H]2O[C@H]2OC(C)(C)O[C@@H]23)cc1 5541969 DQNGKHMEUWAYEM-JARUQAPTSA-N 356.396 1.344 30 40 FDEB O=S(=O)(O)c1ccccc1/C=N/N=C/c1ccccc1S(=O)(=O)O 1639624 YMOQRKHGUKKHKI-KAVGSWPWSA-N 368.392 1.633 30 40 FDEB C=CCc1cccc(/C=N/N=C(\C)c2nnn(-c3nonc3N)c2C)c1O 705121 YZFBEXSPHCZJLM-LQGKIZFRSA-N 366.385 1.818 30 40 FDEB CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(OC)c1 101313648 CMBDGYNIZMELAK-QVDVFPETSA-N 354.453 1.707 30 40 FDEB CCOC(=O)C1=C(Cn2cnc(C#N)n2)NC(=O)N[C@H]1c1ccccc1 14144421 XCPJMQMCQYMHRU-HNNXBMFYSA-N 352.354 1.021 30 40 FDEB N#Cc1nccnc1O[C@H]1CC[C@H](NC(=O)[C@H](O)c2ccccc2)CC1 252539188 NVTSLKYACBSQAP-BFYDXBDKSA-N 352.394 1.888 30 40 FDEB CN(CC(=O)Nc1sccc1C#N)Cc1nc2ccccc2c(=O)[nH]1 21916538 OPCGRPMGJWLGIB-UHFFFAOYSA-N 353.407 1.927 30 40 FDEB C#CCN(C[C@@H]1CCCO1)C(=O)NCC[S@](=O)c1ccccc1F 72294287 KHSKEFABVHRVBK-LFPIHBKWSA-N 352.431 1.757 30 40 FDEB CN(C)C(=O)[C@@H]1C[C@@H](S)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1 32098677 VGLBNJWGUYQZHD-OLZOCXBDSA-N 353.400 1.692 30 40 FDEB N#CCCN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 23995030 PZYWMXMGCXPLAD-UHFFFAOYSA-N 358.261 1.669 30 40 FDEB C=CCN1C(=O)[C@]2(N[C@@H](CC(C)C)[C@@H]3C(=O)N(C)C(=O)[C@H]32)c2ccccc21 15319095 QIDWEBHGJLGEGZ-MEOSDYHSSA-N 367.449 1.663 30 40 FDEB O=C(Nc1ccc(F)cc1)C(=O)[C@H]([C@H]1OC(=O)c2ccccc21)[N+](=O)[O-] 1626679 LLFJYBIJNREACE-HIFRSBDPSA-N 358.281 1.890 30 40 FDEB COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@@H]1c1ccccc1F 10339284 NVXXGVNAUCYYIU-HNNXBMFYSA-N 370.380 1.789 30 40 FDEB Cn1ncc(C#N)c1NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 11248324 FHIOJKKPWGGJBY-UHFFFAOYSA-N 373.438 1.331 30 40 FDEB CCOC(=O)CCc1c(C)nc(/N=C(\N)Nc2ccccc2OC)[nH]c1=O 20503580 GRNGPQRMFYJIHF-UHFFFAOYSA-N 373.413 1.641 30 40 FDEB N=C(N/N=C\c1ccc(O)cc1O)C(=N)N/N=C\c1ccc(O)cc1O 104369226 GBBUIPFFKHPSSL-DWVBSFERSA-N 356.342 1.011 30 40 FDEB COc1cccc(N2/C(=N/C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 5244047 NFMPKKMNCOIMIE-HJPHCXOUSA-N 366.464 1.707 30 40 FDEB CN(C)CCNC(=O)C(=O)Nc1sc2c(c1C#N)CC(C)(C)OC2 6662086 SUTNXIXCXTYVCG-UHFFFAOYSA-N 350.444 1.087 30 40 FDEB N#CCOc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cccc1[N+](=O)[O-] 409409137 SXOUHMAHXJHNFR-LWWSYDQCSA-N 366.333 1.638 30 40 FDEB CC(C)C(=O)NC[C@H]1CC2(CCN(c3ccc([N+](=O)[O-])c(C#N)n3)CC2)O1 306124171 BIFUWVSFHIMRGY-CYBMUJFWSA-N 373.413 1.762 30 40 FDEB N#Cc1ccc(NC(=O)Cn2nc3n(c2=O)C(=O)N(c2ccccc2)C3)cc1 1547201050 SBFZGIAIHWCFNK-UHFFFAOYSA-N 374.360 1.543 30 40 FDEB CCN1C(=O)/C(=C\N(C)C)S/C1=N/S(=O)(=O)c1ccc(F)cc1 33939402 RJNYFJXNOGTARC-KDKDSYKCSA-N 357.432 1.869 30 40 FDEB C=CCOC[C@@]12CCCO[C@@H]1CCN(S(=O)(=O)c1cccnc1)C2 96039690 QXSPWKKNOZAYOK-SJORKVTESA-N 352.456 1.844 30 40 FDEB C#CCCC1(CCNC(=O)[C@@H](Cc2c[nH]c3ncccc23)NC(C)=O)N=N1 1183456335 HPTDXLZTCMXWHX-MRXNPFEDSA-N 366.425 1.692 30 40 FDEB CN(C1=NS(=O)(=O)c2ccccc21)[C@@H]1CCN(c2ccc(C#N)nc2)C1 1888876084 CVHYRTATXYSTOG-OAHLLOKOSA-N 367.434 1.613 30 40 FDEB CCn1c(=O)c2c(nc(N/N=C/c3ccc(Cl)cc3)n2C)n(C)c1=O 36693413 WOZKCPXBSYGCCC-GIJQJNRQSA-N 360.805 1.553 30 40 FDEB N#Cc1ccc(S(=O)(=O)NCCn2cc(-c3ccncc3)cn2)cc1 585148417 NLDKTXZRUWYUCN-UHFFFAOYSA-N 353.407 1.795 30 40 FDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 17044081 HBKOIPNJBDGDQW-ZHNYTEGSSA-N 358.872 1.957 30 40 FDEB C/C(O)=C1/C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(F)c1 101152636 UKEGFZHJMPRDBX-VZVUQDNOSA-N 362.401 1.832 30 40 FDEB C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/[C@H]1C(=O)OC[C@H]1O 21992799 CKZDDLBOPCFVJG-HPSQTEPOSA-N 350.455 1.819 30 40 FDEB biogenic C=N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)O)c1ccccc1 3874217 FZECHKJQHUVANE-RTWAVKEYSA-N 361.423 1.060 30 40 FDEB world C=CCn1c(SCC(=O)NC(=O)NC(C)C)nnc1-c1ccncc1 6850269 IPONZYMEDLQEIW-UHFFFAOYSA-N 360.443 1.852 30 40 FDEB COc1cc(C(=O)ON=C2CCN(C(C)=O)CC2)cc(OC)c1OC 408613044 WTAFIXTVTVNWFB-UHFFFAOYSA-N 350.371 1.868 30 40 FDEB N#Cc1cccnc1N1CCC(CNC(=O)C(=O)Nc2cccnc2)CC1 70896501 HSHHHVKROQWSIK-UHFFFAOYSA-N 364.409 1.320 30 40 FDEB COc1ccc(S(=O)(=O)N=C2NCN(C3CCCCC3)CN2)cc1 40387097 PMRBFHNFPMBLHG-UHFFFAOYSA-N 352.460 1.482 30 40 FDEB COC(=O)C1=C(C)N[C@@H]2CC=CC(=O)[C@H]2[C@H]1c1ccc(O)c([N+](=O)[O-])c1 575083830 WBQZTNXTTZOSLT-NVGVWMPQSA-N 358.350 1.948 30 40 FDEB C#CCOc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c(O)nc(O)nc1O 585090221 OACRUHCEQBTEAG-OAHLLOKOSA-N 352.350 1.322 30 40 FDEB CC(C)N(C)S(=O)(=O)c1ccc(C(=O)N2CCOC[C@H]2C#N)cc1 76042343 QOEBUXDWPQEEPO-CQSZACIVSA-N 351.428 1.080 30 40 FDEB CCN1C(=O)c2ccc(C(=O)NCC#Cc3ccccc3)cc2S1(=O)=O 54835180 VHYQXSSDVBLBIO-UHFFFAOYSA-N 368.414 1.633 30 40 FDEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(C)cccc1C 101309994 IQHOIKXLRSJZMY-AHIOURIWSA-N 368.480 1.551 30 40 FDEB N#Cc1cn(C2CC2)c(=O)n(C[C@H](O)c2ccc(OC(F)F)cc2)c1=O 58282405 CEQRHNTURAKBLI-AWEZNQCLSA-N 363.320 1.552 30 40 FDEB Cc1nc(SCC(=O)N[C@@]2(C)CCS(=O)(=O)C2)c(C#N)c(C)c1C 7058592 KLUCGCFHCMEFSG-INIZCTEOSA-N 367.496 1.664 30 40 FDEB C[C@@H](Cn1cncn1)NC(=O)N1CCN(c2cccc(F)c2C#N)CC1 299583379 BXDVJBAKGWIBKP-ZDUSSCGKSA-N 357.393 1.209 30 40 FDEB CCCCCN1CNC(=NS(=O)(=O)c2ccc(NC(C)=O)cc2)NC1 19959114 UZORNBXLKBIEBE-UHFFFAOYSA-N 367.475 1.290 30 40 FDEB CC(C)n1nc(N2CCN(c3nc4c(cc3C#N)CCC4)CC2)ccc1=O 2298029634 NGTPIMBWEGFYLE-UHFFFAOYSA-N 364.453 1.906 30 40 FDEB COc1ccc(-c2nc(Cn3c(=O)c(C#N)cn(C4CC4)c3=O)co2)cc1 29750770 PEEYFDKCQYXASU-UHFFFAOYSA-N 364.361 1.928 30 40 FDEB CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(CC#N)cc2)c1=O 15818164 ZQAUMRFAAPTEFO-UHFFFAOYSA-N 362.389 1.888 30 40 FDEB CCOC(=O)COc1ccc(/C=N/n2c(S)nnc2CC)cc1OC 408843430 FLWFVABXVUOQID-RQZCQDPDSA-N 364.427 1.962 30 40 FDEB CC1(C)OB([C@@H]2CCN(C(=O)N3CCN4CCOC[C@@H]4C3)C2)OC1(C)C 1776007667 SJRWPKWHNBVIEF-CABCVRRESA-N 365.283 1.291 30 40 FDEB CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C\c1ccc(O)c(OC)c1)N2 105627631 WZWWDVUTAFKFBO-DHZHZOJOSA-N 357.366 1.321 30 40 FDEB C#CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cc(OC)ccc1OC)CC(=O)N2 4944333 CYDHTCRGZNIEJE-GFCCVEGCSA-N 371.418 1.987 30 40 FDEB Cc1nn(CC(=O)Nc2ccc(N3CCOCC3)cc2)c(=O)c(C#N)c1C 12596140 ZHQDWNAETZVABT-UHFFFAOYSA-N 367.409 1.207 30 40 FDEB N=C1N=C/C(=N/Nc2cccc(S(=O)(=O)N3CCOCC3)c2)S1 111910038 PWNZIPRBKPGBCS-MZTWCINRSA-N 353.429 1.185 30 40 FDEB CC(=O)N[C@@H](CC(=O)NS(=O)(=O)c1cccc(C#N)c1)c1ccccc1 69614452 QURSSMOIIFLIKD-KRWDZBQOSA-N 371.418 1.631 30 40 FDEB CCOC[C@@H]1CN(C(=O)Nc2cnn(-c3ncccc3C#N)c2)CCO1 529061239 GTMKIVKMYRLULG-HNNXBMFYSA-N 356.386 1.408 30 40 FDEB CC(=O)N1CCC[C@H](C/N=C(/O)N[C@H]2CS(=O)(=O)c3ccccc32)C1 330000718 WYXATGQLQUEGLH-HIFRSBDPSA-N 365.455 1.277 30 40 FDEB CN1CCC(C#N)(NC(=O)CCCN2C(=O)c3ccccc3C2=O)CC1 95356891 PFDDPEAZEKAPKI-UHFFFAOYSA-N 354.410 1.167 30 40 FDEB C=CCSc1nnc(NC(=O)c2ccccc2OCC(N)=O)s1 9494342 WQKJJYJWTMLSKY-UHFFFAOYSA-N 350.425 1.933 30 40 FDEB Cc1cc(N2CCOCC2)nc(N2CCN(c3cc(C#N)ccn3)CC2)n1 1888849855 BMIQONXUUVAQSP-UHFFFAOYSA-N 365.441 1.215 30 40 FDEB C#CCn1/c(=N\C(=O)c2ccnn2C)sc2cc(S(C)(=O)=O)ccc21 101135073 WUDOQYXBOCOCEW-FBMGVBCBSA-N 374.447 1.214 30 40 FDEB C=CCn1c(SCC(=O)NCC(=O)OCC)nnc1-c1ccccc1 2444725 YVSJSLFLQJCTDP-UHFFFAOYSA-N 360.439 1.903 30 40 FDEB COc1cccc(N2/C(=N\C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 101313458 NFMPKKMNCOIMIE-QLXQBBHQSA-N 366.464 1.707 30 40 FDEB Cc1cccc(S(=O)(=O)/N=C(\O)CS[C@@H]2CCS(=O)(=O)C2)c1 48511372 UKRAWDWBQAJXCN-LLVKDONJSA-N 363.482 1.561 30 40 FDEB C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)NC2(C#N)CCCC2)C1=O 14136987 NIUQPHRECJJMTI-KRWDZBQOSA-N 358.373 1.545 30 40 FDEB N#CC(C#N)=c1s/c(=C\c2ccncc2)c(=O)n1-c1ccc(Cl)cc1 96793288 CYNCQPYHYOIQKA-SXGWCWSVSA-N 364.817 1.974 30 40 FDEB C#CCN(C[C@@H]1CCCO1)C(=O)NCCn1ncc2ccccc2c1=O 72287027 SBYDHSNFFBOZDC-INIZCTEOSA-N 354.410 1.220 30 40 FDEB CCCS(=O)(=O)N1CC[C@]2(C[C@H](Nc3cccc(C#N)n3)CO2)C1 96219282 DUIFZDBFSLEKEX-HOCLYGCPSA-N 350.444 1.338 30 40 FDEB C=CCN(CC(=O)c1ccc(OC)c(OC)c1)[C@@H]1CCS(=O)(=O)C1 575421943 JMILMWQDQSRCBC-CQSZACIVSA-N 353.440 1.562 30 40 FDEB C[C@H](OC(=O)c1cccc(-n2cnnn2)c1)C(=O)Nc1ccccc1C#N 10827356 FEPMMWIUASTSTC-LBPRGKRZSA-N 362.349 1.718 30 40 FDEB CC(=O)NCCc1ccc(C(=O)OCC(=O)N(CCC#N)CCC#N)cc1 22886798 DMXITWQNNJUECJ-UHFFFAOYSA-N 370.409 1.178 30 40 FDEB C#CCN(Cn1nc(CCC(N)=O)n(C)c1=S)[C@@H]1CCc2ccccc21 54516378 TWIQEHPRMJPTID-MRXNPFEDSA-N 369.494 1.949 30 40 FDEB CCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCOCC1 2317983 ADOYCEQNCRTYKG-AWEZNQCLSA-N 353.426 1.990 30 40 FDEB CC1(C)[C@H]2CC[C@@]1(C)/C(=N/N=C1\NC(=O)[C@@H](CC(=O)NC(N)=O)S1)C2 108559481 OVPZZMJWZKQGIX-GDJHWMQRSA-N 365.459 1.361 30 40 FDEB N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 6658828 SEFDCUBOWXFRQR-AYGAQVIVSA-N 363.464 1.240 30 40 FDEB C=CCn1c(C)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1 6909332 PXIYXRDQIVMSMC-UHFFFAOYSA-N 367.456 1.151 30 40 FDEB COCc1nc2n(n1)CCC[C@H]2NS(=O)(=O)c1ccc(C#N)cc1C 97015163 WYYWPPQVLHLDLO-CYBMUJFWSA-N 361.427 1.418 30 40 FDEB N#Cc1nccnc1N1CCC[C@@H](S(=O)(=O)N2CCc3ccccc32)C1 95999619 GCUJCIHUGPGUAM-OAHLLOKOSA-N 369.450 1.710 30 40 FDEB C#CCN(C)CC[C@@H]1CC[C@H](O)[C@@H](C(=O)NCc2ccc(OC)cc2)O1 30879339 YSHLGKIUBQVDSD-FHWLQOOXSA-N 360.454 1.175 30 40 FDEB biogenic,in-vitro CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1NC(C)=O 1614432426 SVEBILVFMHQNKO-DFBDCSAJSA-N 361.479 1.087 30 40 FDEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1)[C@@H]1CCCO1 5201724 PJVZAXWVYKIPBD-AOFMPJRZSA-N 366.464 1.467 30 40 FDEB CCOC(=O)[C@@H]1[C@H](c2ccc(C#N)cc2)NC(=O)N[C@@]1(O)C(F)(F)F 19898626 RBTQSNLOAJYGLB-MJVIPROJSA-N 357.288 1.342 30 40 FDEB C=CCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCN(C)CC1 40489857 QLSJQPPHWWSEOH-UHFFFAOYSA-N 371.510 1.921 30 40 FDEB CC[C@H](C)NC(=O)c1ccc(CNc2c(C#N)c(=O)n(C)c(=O)n2C)cc1 52332187 PGSINVSHXXDLAB-LBPRGKRZSA-N 369.425 1.096 30 40 FDEB O=S(=O)(c1ccc(F)cc1)N1CCC[C@@H](/C(O)=N/c2ncn[nH]2)C1 23141796 YVOLLYMCIGDPEI-SNVBAGLBSA-N 353.379 1.633 30 40 FDEB COc1ccc(NS(=O)(=O)c2ccc(C#N)cc2)cc1S(N)(=O)=O 6510480 FZJSLOJDVYXJDP-UHFFFAOYSA-N 367.408 1.015 30 40 FDEB O=C(CON=C1c2ccccc2-c2ccccc21)N[C@H]1CCS(=O)(=O)C1 14354336 VZAKZTUKWLGFOL-ZDUSSCGKSA-N 370.430 1.739 30 40 FDEB CC(C)n1c(N/N=C/c2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C 9357733 BUEDSQCXEZVVMF-DJKKODMXSA-N 358.377 1.600 30 40 FDEB COc1cc(C#N)ccc1OC(=O)CN(C)S(=O)(=O)c1cccs1 21257304 BRHJDZOCPRKKPT-UHFFFAOYSA-N 366.420 1.854 30 40 FDEB CC1=C(C(N)=O)[C@H](c2ccc(C#N)cc2)N2NC(c3ccccc3)=NC2=N1 956666 JWTTXDNUXZXOBS-KRWDZBQOSA-N 356.389 1.995 30 40 FDEB Cc1sc2nc(CN3CCOCC3)nc(-n3cnc(C#N)n3)c2c1C 12994890 HEHPKWNOCSOSQH-UHFFFAOYSA-N 355.427 1.593 30 40 FDEB CS(=O)(=O)NCCc1ccc(C(=O)COc2ccc(C#N)cc2)cc1 15566255 KUZLBRWYARNCGX-UHFFFAOYSA-N 358.419 1.912 30 40 FDEB CN(Cc1ccc(Cl)c(F)c1)C(=O)CCn1cc(C#N)c(O)nc1=O 602132406 FQRKTCGQMDFIOG-UHFFFAOYSA-N 364.764 1.662 30 40 FDEB Cn1c(=O)n(Cc2ccc(C#N)cc2)c(=O)c2c1ncn2Cc1ccccc1 717356 JKAUWQXFADGYBZ-UHFFFAOYSA-N 371.400 1.865 30 40 FDEB biogenic C=CCOc1ccc(C(=O)N2CC3(CCN3C(=O)c3cnn(C)c3)C2)cc1 2055785092 CTDVJJBQIKMAJV-UHFFFAOYSA-N 366.421 1.726 30 40 FDEB C=C1C(=O)O[C@@H]2/C=C(\C)C[C@H](O)/C=C(\C)C[C@@H](OC(=O)/C(=C\C)CO)[C@@H]12 33830516 JZJVLLYTTWUPBF-CKHXMIEZSA-N 362.422 1.982 30 40 FDEB biogenic,in-vitro CC(C)CCN1CNC(=NS(=O)(=O)c2cccc3nsnc23)NC1 40387400 GBRDQXUZAVJIBQ-UHFFFAOYSA-N 368.488 1.192 30 40 FDEB C=CCn1c(SCC(=O)NC[C@@H]2CCCO2)nnc1-c1ccncc1 3379063 KIZAANVCYPIVHR-AWEZNQCLSA-N 359.455 1.913 30 40 FDEB CN([C@H]1CCN(c2nccc(C#N)n2)C1)S(=O)(=O)Cc1ccccc1 1888875733 UXCSRYURPHKIJY-INIZCTEOSA-N 357.439 1.389 30 40 FDEB N#Cc1ccc(N2C[C@@H]3CN(c4cc(=O)n5ccccc5n4)C[C@H]3C2)nc1 1888897681 CRXITIQGWOZOGU-HZPDHXFCSA-N 358.405 1.534 30 40 FDEB COc1nc(OC)nc(N2CCC[C@H](COc3cc(C#N)ccn3)C2)n1 1889128334 BKHNDNDNDOEHEG-ZDUSSCGKSA-N 356.386 1.451 30 40 FDEB Cc1cc(C)n(-c2ccc(/C(N)=N/OCc3nnc(C4CC4)n3C)cn2)n1 95460324 KKAWPRJNYCFKAK-UHFFFAOYSA-N 366.429 1.727 30 40 FDEB CCOc1ccc(OCCNC(=O)Cn2nc(C)c(C)c(C#N)c2=O)cc1 7385551 YPTBDEWJZZGVKK-UHFFFAOYSA-N 370.409 1.326 30 40 FDEB Cn1cncc1CN1CCO[C@@]2(CCCN(c3cccc(C#N)n3)C2)C1 96226431 TZKXVDUFZJFXHM-IBGZPJMESA-N 352.442 1.558 30 40 FDEB COc1ccc(C)cc1S(=O)(=O)N(N=C(C)C)[C@H]1CCS(=O)(=O)C1 575420179 AEGHSEHCARCALO-ZDUSSCGKSA-N 374.484 1.577 30 40 FDEB N#CCC(=O)Nc1ccc(C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1 5825273 SPAZSNASPYDGOT-UHFFFAOYSA-N 358.379 1.438 30 40 FDEB CON=C(C(=O)O)c1csc(NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)n1 255973869 GGQBZAQDZRIQNC-SSDOTTSWSA-N 372.403 1.430 30 40 FDEB C#CCCN1CCN(C(=O)[C@H](NC(=O)c2ccccc2C)C(C)C)CC1 58330994 DHQLLDWCRSDZFX-LJQANCHMSA-N 355.482 1.917 30 40 FDEB COC(=O)c1ccc(/C=C2\Oc3cc(OCC(N)=O)ccc3C2=O)cc1 12636999 UZFUZFIUPWSXRW-PXNMLYILSA-N 353.330 1.954 30 40 FDEB biogenic NC(=O)c1cncc(C#CC2(NC(=O)CN3CCCCC3)CCCCC2)c1 12224506 UMZQMPMHTNWNFG-UHFFFAOYSA-N 368.481 1.837 30 40 FDEB COC(=O)c1cc(C#N)c(=O)n(CC(=O)N(C)Cc2cccc(Cl)c2)c1 40050579 JFBOXKNYINFUNP-UHFFFAOYSA-N 373.796 1.819 30 40 FDEB N#Cc1c(N2CCCCC2)nc(N)c2c(N)nc(SCC(=O)O)cc12 3326524 BGYDUWHYSPAIGF-UHFFFAOYSA-N 358.427 1.833 30 40 FDEB Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccco1 13691906 LQFNDMKCNNSUNX-HNNXBMFYSA-N 358.398 1.759 30 40 FDEB N#Cc1cnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nc1N 4414010 IYSVROVQMSIMTB-UHFFFAOYSA-N 370.438 1.498 30 40 FDEB CCn1c(O)nnc1[C@@H]1C[C@H](OC)CN1CCOc1cccc(C#N)c1 1775957208 IXCKUGGZPRHJCI-HOTGVXAUSA-N 357.414 1.716 30 40 FDEB C[C@@H]1N(C(=O)CCn2cc(C#N)c(O)nc2=O)c2ccccc2C1(C)C 602183685 PQQSCZWBAJHJKT-LBPRGKRZSA-N 352.394 1.924 30 40 FDEB O=C(N[C@@H]1CS(=O)(=O)C[C@H]1/N=C/c1ccoc1)C(Cl)(Cl)Cl 5906494 WZEBFUVXSLZWBF-TUCHBUMMSA-N 373.645 1.351 30 40 FDEB C/C(=N/NC(N)=S)c1ccc2c(c1)/C(=N\NC(N)=S)c1ccccc1-2 16921847 IXXSXOBUVNUOTO-VWWXIIQPSA-N 368.491 1.810 30 40 FDEB N#Cc1ccnc(N2CCN(c3cc(C4CCOCC4)ncn3)CC2)c1 1888842955 QYUKAMYGVVJJMP-UHFFFAOYSA-N 350.426 1.964 30 40 FDEB N#Cc1nccnc1O[C@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)C1 225481030 PXTHSXBNGRXPGN-ZDUSSCGKSA-N 352.350 1.761 30 40 FDEB COc1cccc(OCC(=O)N2CCC[C@@H](Oc3nccnc3C#N)C2)c1 225481366 FVSGEEKNBUQHEH-MRXNPFEDSA-N 368.393 1.806 30 40 FDEB N#Cc1ccc(CN2CC[C@@H](NC(=O)c3onc4c3CCCC4)C2=O)cc1 597560616 AAZCFEYDKDOLBT-QGZVFWFLSA-N 364.405 1.956 30 40 FDEB CCOc1cc(/C=N/NC(=N)c2nonc2N)cc(Br)c1O 2191433 WKAUOAZWSSLYPX-FZSIALSZSA-N 369.179 1.468 30 40 FDEB Cc1noc(C)c1S(=O)(=O)N1CCN(Cc2cccc(C#N)c2)CC1 12877662 XHDKEWKXXICFLN-UHFFFAOYSA-N 360.439 1.670 30 40 FDEB COc1cc(C/C(O)=N/S(=O)(=O)c2ccc(C(N)=O)cc2)ccc1C 48510378 LMQCJHULQCSKQS-UHFFFAOYSA-N 362.407 1.990 30 40 FDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(C)=O)c1 5340870 QAPNDUMWKBSUFK-FEFBVGIVSA-N 352.437 1.511 30 40 FDEB COCc1cc(C)n(CC(=O)OCc2ccccc2[N+](=O)[O-])c(=O)c1C#N 408606102 NZUGQRXFIGXBFF-UHFFFAOYSA-N 371.349 1.826 30 40 FDEB N#Cc1ccc(N2CC[C@]3(CC(C(=O)NCc4ccco4)=NO3)C2)nc1 96225877 LCPPZCQZOINZGS-SFHVURJKSA-N 351.366 1.588 30 40 FDEB CC(C)(C)c1cn(C[C@H]2OC[C@H](O)[C@H]2NCc2ccc(C#N)cc2)nn1 1549161876 OWRLGUKJQKHMFK-LZLYRXPVSA-N 355.442 1.365 30 40 FDEB N#Cc1ccc(N2C[C@]3(CCN(C(=O)[C@@H]4[C@H]5COC[C@H]54)C3)CC2=O)cc1 1565542928 JMANZEPRUVVEOK-NDUPCHFUSA-N 351.406 1.406 30 40 FDEB C=CCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccccc2)n(C)c1=O 4249194 VQIXHLPJFRDSJW-ZDUSSCGKSA-N 351.410 1.871 30 40 FDEB C=CCNC(=O)C(=O)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1 5340072 VKLDFMXHAVNMMX-UHFFFAOYSA-N 357.819 1.121 30 40 FDEB CC(C)n1[nH]c(=O)c2c1NC(=O)[C@@H]([N+](=O)[O-])[C@@H]2c1ccc(F)c(F)c1 100255142 PUAUWCDEPDBEKL-PWSUYJOCSA-N 352.297 1.765 30 40 FDEB Cn1c(=O)[nH]cc(C(=O)/C=C/c2ccccc2OCc2cccnc2)c1=O 79098573 QXVODBIESVMEJQ-CMDGGOBGSA-N 363.373 1.944 30 40 FDEB CCOC(=O)[C@H](C#N)C1([C@@H](C#N)C(=O)OCC)C(=O)Nc2ccccc21 1598978 XIXQWNIRYBMCLK-STQMWFEESA-N 355.350 1.282 30 40 FDEB CCOC(=O)[C@@H](C#N)C1([C@H](C#N)C(=O)OCC)C(=O)Nc2ccccc21 1598979 XIXQWNIRYBMCLK-CHWSQXEVSA-N 355.350 1.282 30 40 FDEB N#CCCNC(=O)Cn1c(-c2cccc(Br)c2)noc1=O 58209681 DKJOZHBQWCNMLQ-UHFFFAOYSA-N 351.160 1.296 30 40 FDEB CN(C)C(=O)[C@@H]1CN(S(=O)(=O)c2cccc(C#N)c2)c2ccccc2O1 14093714 LZVYAZBRRPHSJN-KRWDZBQOSA-N 371.418 1.603 30 40 FDEB COc1cc(C#N)ccc1OCC(=O)NC[C@@H]1COc2ccccc2O1 4956987 PBKHDZXGNDCDKG-CQSZACIVSA-N 354.362 1.902 30 40 FDEB Cc1ccc(S(=O)(=O)N2CCN(c3ccc(N)cc3C#N)CC2)cc1 70462117 VQFXOOYLQBHWRV-UHFFFAOYSA-N 356.451 1.960 30 40 FDEB N#Cc1nccnc1O[C@@H]1CCCN(C(=O)COc2ccccc2F)C1 225481592 YPMQVDUAFTZUHW-CYBMUJFWSA-N 356.357 1.936 30 40 FDEB C=CCNC(=O)N1CC[C@@](C)(O)[C@@H](NC(=O)COC)[C@@H]1c1cccs1 604383144 PTBWYUNSTGMGSY-YQQAZPJKSA-N 367.471 1.273 30 40 FDEB biogenic,in-vitro N#Cc1ccnc(N2CCC(N3CC(=O)N(c4ccccc4)C3=O)CC2)n1 1888869707 UMLJDNOEPALCNY-UHFFFAOYSA-N 362.393 1.786 30 40 FDEB CCN1CCN(CC#CCOC2CCN(c3nnc(C)s3)CC2)CC1 1889085270 XBMSKMIFFWOTJU-UHFFFAOYSA-N 363.531 1.473 30 40 FDEB CC(=O)N1CCN(CC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)CC1 34886102 QBNKSWWNVWKHIP-LBPRGKRZSA-N 360.483 1.847 30 40 FDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C(C)=O)cc1 5516005 OBTMSNKIRVIJIT-FEFBVGIVSA-N 352.437 1.511 30 40 FDEB C=CCNC(=O)NC(=O)CSc1nnc(-c2ccncc2)n1CC=C 6852536 SAUPHPOHNVCDIG-UHFFFAOYSA-N 358.427 1.630 30 40 FDEB C=CCNC(=O)NC(=O)COC(=O)c1csc(NCc2ccccc2)n1 9836541 QNPCNTUZMKGJIE-UHFFFAOYSA-N 374.422 1.924 30 40 FDEB CCc1nnc(N/N=C/c2ccccc2I)n1N 98086398 YTLUZLDYUJJBKC-VGOFMYFVSA-N 356.171 1.605 30 40 FDEB CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1NC(C)=O 1614432427 SVEBILVFMHQNKO-DISONHOPSA-N 361.479 1.087 30 40 FDEB C#CCNS(=O)(=O)c1ccc(C(=O)NCC2(N(C)C)CCCC2)cc1 40090085 KRTQYEVGVWEXGJ-UHFFFAOYSA-N 363.483 1.202 30 40 FDEB O=C1NC(=O)C2(O[C@H]3c4ccccc4C=CN3C3=C2C(=O)CCC3)C(=O)N1 6576089 BEJAPPUIZHBRIM-HNNXBMFYSA-N 365.345 1.114 30 40 FDEB C[C@@H]1C[C@H]2[C@@H]3CC[C@@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 118913366 VHRSUDSXCMQTMA-ZXROEPFJSA-N 374.477 1.804 30 40 FDEB COc1ccc(N2C(=O)NC(=O)[C@@H](/C=N\Cc3ccccn3)C2=O)cc1 408537357 VMADKPNRYDVZAY-MXDDHBLUSA-N 352.350 1.560 30 40 FDEB N#Cc1ccc(OCC(=O)OCC(=O)NC(=O)NC2CCCCC2)cc1 5990359 BIDOXQHQMUOWAC-UHFFFAOYSA-N 359.382 1.639 30 40 FDEB C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)NC2CCCCC2)C1=O 20795658 IATHKGLEKXHLLD-LJQANCHMSA-N 354.410 1.774 30 40 FDEB Cc1ccc(O[C@H]2CCCN(S(=O)(=O)c3ccc(C#N)cc3)C2)nn1 225467092 GDCAMGNMZWFZNL-HNNXBMFYSA-N 358.423 1.889 30 40 FDEB CCc1nc(N2C[C@H]3CN(c4ncccc4C#N)C[C@@H]3C2)nc(O)c1F 1888866633 QIYHUPKYTUFZFS-CHWSQXEVSA-N 354.389 1.723 30 40 FDEB C=CCNC(=O)N1CC[C@@H](COc2ccc3nnc(C(F)(F)F)n3n2)C1 1888866854 IPVKFNYZDHUPCK-SNVBAGLBSA-N 370.335 1.739 30 40 FDEB C[C@H](C(=O)NC1(C#N)CCCCC1)N1CCN(C(=O)c2ccco2)CC1 30145597 WNFXMFNUWGVOHM-OAHLLOKOSA-N 358.442 1.769 30 40 FDEB Cc1cccc(NC(=O)CN2C(=O)/C(=N\NC(N)=S)c3ccccc32)c1 103906560 OTLARKODODNXLM-PGMHBOJBSA-N 367.434 1.518 30 40 FDEB Cc1c(C(=O)N2CCOCC2)nn(-c2ccc(Cl)cc2)c(=O)c1C#N 1426331 KYMUGEDMBCIRMV-UHFFFAOYSA-N 358.785 1.538 30 40 FDEB C#CCOc1ccc([C@H](CC(=O)OCC)c2oc(CO)cc(=O)c2O)cc1 71279621 DGHQURUCVUHGTR-INIZCTEOSA-N 372.373 1.935 30 40 FDEB C[C@@H](Oc1ccccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)C(=O)O 409403126 GYDRZFCFPSLGLC-VCSATFKPSA-N 354.362 1.680 30 40 FDEB Cc1cc(NC(=O)N2CCN(C(=O)c3ccco3)CC2)nn1CCC#N 272082462 LVRWICMQNKCHBX-UHFFFAOYSA-N 356.386 1.688 30 40 FDEB O=c1[nH]nc(-c2ccc([N+](=O)[O-])cc2)n1/N=C\c1ccc([N+](=O)[O-])cc1 1652387 WQXQQZYSAJQZFY-SXGWCWSVSA-N 354.282 1.937 30 40 FDEB Cc1nc(N2CC[C@H]3CN(c4ccc(C#N)cn4)C[C@H]32)c2cnn(C)c2n1 1889149201 GWECFVIUZUGAAN-GOEBONIOSA-N 360.425 1.654 30 40 FDEB N#Cc1cccc(N2CCOC[C@]3(CCCN(C(=O)C4CC(O)C4)C3)C2)c1 1565554497 SVJOIYYLJKJMQI-CNBHCMJISA-N 369.465 1.775 30 40 FDEB C=CCNS(=O)(=O)c1ccc(C(=O)NCCN2CCC[C@H](C)C2)cc1 32931456 GRXBMQABOMBLKA-HNNXBMFYSA-N 365.499 1.613 30 40 FDEB C=CCN(CC=C)C(=O)CN1C(=O)N[C@](C)(c2cccc(C#N)c2)C1=O 58181673 QEPAAUQYARSKHC-LJQANCHMSA-N 352.394 1.526 30 40 FDEB O=C1/C(=C\c2ccc3c(c2)OCO3)N(CCO)S(=O)(=O)c2ccccc21 13691858 ZSIVQIXMRAMLAI-NTEUORMPSA-N 373.386 1.636 30 40 FDEB N#Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1 6889254 YUNQEZSUZZMFTP-UHFFFAOYSA-N 361.448 1.766 30 40 FDEB N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccco3)CC2)cc1 7752621 LCYXRXKUGUPPKO-UHFFFAOYSA-N 373.434 1.868 30 40 FDEB CN1C[C@@]2(CCN(Cc3cncn3C)C[C@@H]2O)O/C1=N\c1ccccc1 257202082 AKIYCVLNNMDHOU-WSUGQWEGSA-N 355.442 1.375 30 40 FDEB C=CCCNC(=O)C1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1 659170768 VJZYJDWGCJGXCR-UHFFFAOYSA-N 366.439 1.478 30 40 FDEB COc1cc([C@@H]2[C@@]3(C#N)C(N)=NC(OC)(OC)[C@]23C#N)cc(OC)c1OC 100215645 XHGZCGWXHNUVAM-HYVNUMGLSA-N 372.381 1.147 30 40 FDEB C#CCn1/c(=N/C(=O)c2ccccc2)sc2cc(S(N)(=O)=O)ccc21 100875496 GCYSLXSFKUSMRS-ZPHPHTNESA-N 371.443 1.725 30 40 FDEB C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CO 97975742 OIGNJSKKLXVSLS-DLQWHNFBSA-N 360.450 1.558 30 40 FDEB N=C(N)NS(=O)(=O)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1 12428970 WQSIAGRVSUYPBV-CAOOACKPSA-N 363.355 1.223 30 40 FDEB CCOc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NC(C)(C)C#N)cc1 9134385 TXASUEZNIQEGEX-OAHLLOKOSA-N 365.455 1.657 30 40 FDEB CCOc1c(Br)cc(-c2[nH]c(=O)[nH]c(=O)c2C#N)cc1OC 59639476 PJJDBDHYVFSAIE-UHFFFAOYSA-N 366.171 1.772 30 40 FDEB Cn1cc([C@@H](C(=O)O)N2CCN(CCC#N)CC2)c2cc(C(=O)O)ccc21 36358317 CZCUUGSERIPKKY-KRWDZBQOSA-N 370.409 1.533 30 40 FDEB CN(CCC#N)C(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1Cl 7814459 VTZCOFDATGJUKJ-UHFFFAOYSA-N 372.208 1.638 30 40 FDEB C=CCn1c(S[C@H](C)C(=O)N2CCOCC2)nc2sccc2c1=O 36800683 XQVYBVWBMOEHFK-LLVKDONJSA-N 365.480 1.983 30 40 FDEB Cc1cc(NC(=O)C(=O)NCC2CCN(c3ncccc3C#N)CC2)no1 70896517 ROSCRPGDACHADG-UHFFFAOYSA-N 368.397 1.221 30 40 FDEB O=C1C=C(I)C(=O)C(I)=C1 6827632 KANJSWOVFIVFDI-UHFFFAOYSA-N 359.888 1.776 30 40 FDEB C=CCN/C(S)=N/C=C1/C(=O)N(c2ccccc2)N=C1C(=O)OCC 16958457 HZRVHYWGNAKBHL-ACCUITESSA-N 358.423 1.898 30 40 FDEB CCC[C@@H]1[C@@H](c2ccc(OC)cc2)C(C#N)(C#N)[C@]2(C#N)C[C@]1(N)NC2=O 100102703 JQQIKQWMRUJFLZ-HBXLWWENSA-N 363.421 1.927 30 40 FDEB Cc1c(NC[C@@H]([C@H]2CCOC2)N2CCOCC2)cc(C#N)cc1[N+](=O)[O-] 40122918 JKNKXJZBFDVFFI-YJBOKZPZSA-N 360.414 1.924 30 40 FDEB N#Cc1c(NC(=O)COC(=O)[C@@H]2CCC(=O)NC2)sc2c1CCCC2 51568511 GDTXOBHVBMKVDJ-SNVBAGLBSA-N 361.423 1.506 30 40 FDEB CCCCn1nc(C(=O)OCC(=O)N(C)C2(C#N)CCCCC2)ccc1=O 23430622 LUSDEYUFAWGYJC-UHFFFAOYSA-N 374.441 1.885 30 40 FDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1 102715488 ZYIVPKUPDXTTBX-FHHBZJEYSA-N 356.444 1.485 30 40 FDEB COc1ccc(OC)c([C@@H](C)NC(=O)Cn2nc(C)c(C)c(C#N)c2=O)c1 7385536 VPQYPGRHVRSXHY-CYBMUJFWSA-N 370.409 1.626 30 40 FDEB O=C(C[C@@H]1SC(=O)NC1=O)O/N=C1\NC(=O)/C(=C\c2ccco2)S1 32597669 RSWGEAYNNXNZFB-IPWDFOCMSA-N 367.364 1.039 30 40 FDEB Cc1cc(NC(=O)C(=O)N2CCC[C@H]2c2cccnc2)n(CCC#N)n1 533319652 LSOSRGMIJQIUQL-HNNXBMFYSA-N 352.398 1.802 30 40 FDEB C=CCN1C(=O)/C(=C\c2ccc(OCC(N)=O)cc2)C(C(=O)OC)=C1C 83318707 BZHSCFFJHBOZKM-GDNBJRDFSA-N 356.378 1.409 30 40 FDEB COc1ccc(C)cc1S(=O)(=O)N(C)C1CN(c2nccnc2C#N)C1 1775974050 VVUYKSCHTWFNAT-UHFFFAOYSA-N 373.438 1.175 30 40 FDEB COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cnc1O[C@H]1CCN(C)C1 203888325 HJCBHXYMLFVCCI-ZDUSSCGKSA-N 362.235 1.250 30 40 FDEB CCOP(=O)(OCC)/C(=N/OC(=O)COc1cccc(C)c1)C(N)=O 2279765 JIEIPIOEWBTEAJ-BMRADRMJSA-N 372.314 1.982 30 40 FDEB CS[C@@H]1CS(=O)(=O)C/C1=N\OC(=O)Nc1ccc([N+](=O)[O-])cc1 100951851 KQLSOZKBZMRIHR-ZTMOJVSCSA-N 359.385 1.659 30 40 FDEB Cn1ccnc1[C@](O)(CC(=O)O/N=C(\N)c1ccc(F)cc1)C(F)(F)F 12529747 VJSUQGKQDYJVCH-CQSZACIVSA-N 374.294 1.563 30 40 FDEB Cc1ccc(C)c(N2/C(=N\C(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 101312978 GEGKGZCQCLYEDQ-QJGXAYKQSA-N 363.464 1.819 30 40 FDEB CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)NCC#N)cc1O2 13691925 SADNHTNIDABASB-UHFFFAOYSA-N 371.393 1.051 30 40 FDEB COc1ccccc1N1/C(=N/C(=O)CC#N)S[C@@H]2CS(=O)(=O)C[C@H]21 5322876 IRLUFYKFCQQDHY-CPQALAHRSA-N 365.436 1.210 30 40 FDEB CNC(=O)C(=O)/C(C(=O)N1CCCC1)=C1\NC(C)(C)Cc2ccccc21 4686915 KNLHSDLEOOHSAI-FOCLMDBBSA-N 355.438 1.260 30 40 FDEB CCOC(=O)c1cc(C#N)c(S[C@H](C)C(=O)N2CCOCC2)nc1C 8776646 XQCCQLXHROWWTH-GFCCVEGCSA-N 363.439 1.778 30 40 FDEB C=CCOc1c(Br)cc(/C=N\Nc2nnn[nH]2)cc1OC 35189332 GTMLHWBRMDCZRG-AUWJEWJLSA-N 353.180 1.982 30 40 FDEB CC(C)(C)OC(=O)N[C@]1(C=O)[C@H](c2ccc(F)cc2)[C@H]1S(C)(=O)=O 252513899 AQRRGWZVBKEVDR-XJKCOSOUSA-N 357.403 1.799 30 40 FDEB CC1(C)OB([C@@H]2CCN(C(=O)NC[C@@]3(C)CCC(=O)NC3)C2)OC1(C)C 1776007686 UGQYZWAUXSZVRC-ACJLOTCBSA-N 365.283 1.780 30 40 FDEB Cc1nnc([C@@]23COC[C@@H]2CN(C(=O)c2cc(C#N)ccc2Cl)C3)o1 685941273 BAOJNFXUSSZUHP-SJCJKPOMSA-N 358.785 1.943 30 40 FDEB COC[C@@H]1CN(C(=O)Nc2ccn(-c3cccc(F)c3C#N)n2)CCO1 513117115 AYNAXUVOOKBFPA-LBPRGKRZSA-N 359.361 1.762 30 40 FDEB C[C@]12CC(=O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CO 97975746 XOFYZVNMUHMLCC-MYMZKXAHSA-N 358.434 1.766 30 40 FDEB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1 20059769 KIAZMPWRYUWERA-UHFFFAOYSA-N 351.428 1.083 30 40 FDEB Oc1c(Br)cc(Br)cc1/C=N\Nc1nnn[nH]1 101898414 FXNAZQUHZWNLPM-JYOAFUTRSA-N 361.985 1.876 30 40 FDEB CCn1cc(C#N)c(=O)n(Cc2ccc(C(=O)N3CCCC3)cc2)c1=O 21593181 AIOFPNXOPQEDTQ-UHFFFAOYSA-N 352.394 1.186 30 40 FDEB CCN1/C(=N\C(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101314997 BCQYPFOZTQPEHK-LTUGMUNRSA-N 356.444 1.485 30 40 FDEB COc1ccccc1N1/C(=N/C(=O)C(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 5340041 JVYGGLOTVXCEQC-FONDOFKWSA-N 368.480 1.953 30 40 FDEB N#Cc1c(N2CCN(CC(N)=O)CC2)nc(-c2ccccc2)c2c1CCC2 6764453 RLJQQKQTWMEWKU-UHFFFAOYSA-N 361.449 1.716 30 40 FDEB C#CCN1CCCN(C(=O)[C@@H]2CC(=O)N(c3ccc(F)c(F)c3)C2)CC1 583651620 PWKCILOXXVZYCR-CQSZACIVSA-N 361.392 1.485 30 40 FDEB O=S(=O)(Cc1ccccc1)NCC#CCOc1ccc2c(c1)OCO2 90730992 ZRBDEJWTWZPLIW-UHFFFAOYSA-N 359.403 1.917 30 40 FDEB CC(C)CN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1 16084248 CTAOJFJIPMZBJV-CQSZACIVSA-N 356.469 1.392 30 40 FDEB CN(C)/N=C(/c1nc2ccc([N+](=O)[O-])cc2nc1O)[C@H](O)c1ccco1 17211373 YOVJYQOWSYMMOA-JPVKTXQWSA-N 357.326 1.836 30 40 FDEB C=CCN1/C(=N\C(=O)Cc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101225100 KMOKRDQEJFRCCY-FZJVYVCZSA-N 350.465 1.512 30 40 FDEB COC(=O)/C(=N/Nc1nc(=S)[nH]n1N)[C@H](C#N)c1ccc(Cl)cc1 8653133 FZYJCFPBQINUDU-MPFKWURBSA-N 365.806 1.556 30 40 FDEB C=CCn1c(SCCCC(=O)NC(=O)NC)nc2sccc2c1=O 83881860 MHHPTINAAHHTCM-UHFFFAOYSA-N 366.468 1.972 30 40 FDEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])c(O)cc1O 1529454198 CDGIVGZHGVETBU-WJAGXRATSA-N 369.333 1.393 30 40 FDEB CCOC(=O)[C@H](C#N)/C(=N\S(=O)(=O)c1ccc([N+](=O)[O-])cc1)SC 16682107 FNXZUQCURHQJEC-UAKDJOGKSA-N 371.396 1.748 30 40 FDEB N#Cc1cc2c(=O)n3ccccc3nc2n(-c2cccc([N+](=O)[O-])c2)c1=O 16741727 YAQMCZSBPRMFKX-UHFFFAOYSA-N 359.301 1.778 30 40 FDEB C=C1C(=O)O[C@@H]2C[C@]3(C)OC(=CC3=O)/C(C)=C\[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@H]12 5495923 IJGHTANSNPLNNN-XKMJLFGMSA-N 374.389 1.765 30 40 FDEB COc1ccc(NC(=O)/C(=C\N2C(=O)CC(=O)N=C2S)C(C)=O)cc1 5601682 LQKYDKVGBCKJFK-WQLSENKSSA-N 361.379 1.151 30 40 FDEB C#CCNC(=O)CSc1nnc(COc2ccc(C(C)C)cc2)n1N 7310713 BLQZXFHXZRZXHM-UHFFFAOYSA-N 359.455 1.536 30 40 FDEB COCCNC(=O)[C@H]1CC[C@H](C)N(S(=O)(=O)c2ccccc2C#N)C1 58103947 XMUZSAZDBROBOS-ZFWWWQNUSA-N 365.455 1.110 30 40 FDEB C=C(C)Cn1c(N/N=C/c2ccc(C)cc2)nc2c1c(=O)n(C)c(=O)n2C 3893380 WEDFSMKAMBWWST-KEBDBYFISA-N 366.425 1.764 30 40 FDEB C#CCOc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cccc1OC 409404327 KLSPGDCSWAYFOC-MGBSGCIJSA-N 350.374 1.848 30 40 FDEB N#Cc1nccnc1O[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 225490110 APPFLMUXLLMNMY-NSHDSACASA-N 350.425 1.642 30 40 FDEB CN(C(=O)c1ccc(Cn2ccnc2)cc1)C1CN(c2nccnc2C#N)C1 1775972828 XRTQJJYNCUPEQZ-UHFFFAOYSA-N 373.420 1.554 30 40 FDEB C=C1[C@H](O)C[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C 95786175 NVDZRSWQWPPKAI-XAFDDLNWSA-N 350.455 1.204 30 40 FDEB C=CCN1C(=O)NC(=O)/C(=C(/C)Nc2ccc(C(=O)OCC)cc2)C1=O 5644709 YBMPFWTVLIYQRO-SDNWHVSQSA-N 357.366 1.814 30 40 FDEB CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H]2OC(C)(C)O[C@H]12 4791898 IAPMZKRZMYQZSW-APIJFGDWSA-N 358.412 1.592 30 40 FDEB in-vitro CNC(=O)N(O)[C@@H]1N(/N=C2\CCCc3nonc32)C(=S)SC1(C)C 22001038 VONWHVHURXBEON-XVBMGZJVSA-N 370.460 1.579 30 40 FDEB COc1ccc(CCC(=O)N2CC[C@H](Oc3nccnc3C#N)C2)cc1 225799792 CTZMWTOBDKBTJC-INIZCTEOSA-N 352.394 1.969 30 40 FDEB C=CCNC(=O)NC(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1 2635725 NIFJKADTXWMWNK-UHFFFAOYSA-N 354.292 1.371 30 40 FDEB COc1ccc(CCN2/C(=N\C(C)=O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 101302834 CMJQRWSAPIUJLT-BPEGEEEXSA-N 368.480 1.355 30 40 FDEB O=C1[C@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1ccncc1 2093049 CEPTVMAHOYOPEI-WVCJYUAVSA-N 359.389 1.693 30 40 FDEB biogenic C=CCn1c(SCCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 624084 NDIFUDQSUFMQIC-UHFFFAOYSA-N 356.451 1.955 30 40 FDEB C#CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(OC)c1OC)CC(=O)N2 4944324 RSXAPRCIQCTGMH-NSHDSACASA-N 371.418 1.987 30 40 FDEB C[C@@]1(c2ccsc2)NC(=O)N(C[C@@H](O)COc2ccc(C#N)cc2)C1=O 58177611 PDRXGVIHGXVRRN-KDOFPFPSSA-N 371.418 1.827 30 40 FDEB N#CCCN(CCC#N)C(=O)CN1CCC[C@H](C(=O)NC2CCCCC2)C1 58223595 NKQRBBMPNAIQMI-KRWDZBQOSA-N 373.501 1.803 30 40 FDEB C=C1C(=O)[C@]23[C@@H](OC)C[C@H]4[C@@]5(CCC[C@@]4(C)COC5)[C@@H]2[C@@H](O)C[C@@H]1[C@H]3O 100359393 RLKBGLRQBABHLC-PNRDXSSKSA-N 362.466 1.711 30 40 FDEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@H]2c1ccc([N+](=O)[O-])cc1 102563252 LPGCGFMXLPANNV-LYSGOOTNSA-N 358.350 1.851 30 40 FDEB C=CCNC(=O)COC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1 3320065 VLQQJZRUCJTUIL-UHFFFAOYSA-N 354.428 1.176 30 40 FDEB C=C(C)Cn1c(=O)c2c(nc3n(CCCOC)c(C)c(C)n23)n(C)c1=O 4314328 YQPDVRNBENTQRZ-UHFFFAOYSA-N 359.430 1.379 30 40 FDEB C=CCNS(=O)(=O)c1cccc(C(=O)N[C@@H]2CCC[C@@H]2N(C)C)c1 72295886 ZDLNSUZBHKUYBE-CVEARBPZSA-N 351.472 1.363 30 40 FDEB Cc1cn2nc(N[C@@H]3CCN(C(=O)c4sccc4C#N)C3)ccc2n1 582563240 OQHUTYRDFNAUCC-CYBMUJFWSA-N 352.423 2.298 30 40 FDEB N#Cc1ccc(CNC(=O)CN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(F)c1 100868691 ONVONJKICQWTGA-MWDDYTRKSA-N 353.353 1.121 30 40 FDEB CCOC(=O)CC[C@H](NC1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)O 5424267 OJMMHEYXOMAEAO-NSHDSACASA-N 365.769 1.902 30 40 FDEB CCN1CCc2c(C#N)c(N3CCOCC3)nc(N3CCOCC3)c2C1 13118199 CANDJMZQDPZIOD-UHFFFAOYSA-N 357.458 1.004 30 40 FDEB CCn1cnc2c(N3C[C@@H]4CN(c5cccc(C#N)n5)C[C@@H]4C3)ncnc21 1888897784 QRGPGUXYPZXHKG-OKILXGFUSA-N 360.425 1.685 30 40 FDEB C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)C[C@@H]3C=C(C[C@@H](OC(=O)C=C(C)C)[C@@H]12)C(=O)O3 898502 HSTUUCOYVIWGLJ-MAILFAQPSA-N 374.389 1.765 30 40 FDEB CCc1cccc(-n2c(=C(C#N)C#N)s/c(=C/c3cnn(C)c3)c2=O)c1 10223063 UWHDJKHIFMCDGX-CAOOACKPSA-N 361.430 1.222 30 40 FDEB COc1ccc(CN2/C(=N\C(C)=O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 101318504 SSVYEBXYFIUOHG-PMLWWNAGSA-N 354.453 1.312 30 40 FDEB Cc1cc(C)nc(-n2ncc(C#N)c2NS(=O)(=O)c2ccccc2)n1 10382154 OWUUSVDEHXORRC-UHFFFAOYSA-N 354.395 1.952 30 40 FDEB C=C(C)Cn1c(N/N=C(\C)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 4517971 ADYDENQEJRGAQS-CIAFOILYSA-N 352.398 1.836 30 40 FDEB COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl 5244646 QVYGNFAJEGVHKV-VVMFYBRISA-N 374.871 1.588 30 40 FDEB C[C@@H](c1nc(N)nc(N(C)C)n1)N1CCN(Cc2ccc(C#N)cc2)CC1 23249265 CCHNYBHADMEPTE-AWEZNQCLSA-N 366.473 1.270 30 40 FDEB CO[C@@H]1OC[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]2OC(C)(C)O[C@@H]21 4887657 XORNPWIQPIULNC-LJISPDSOSA-N 358.412 1.592 30 40 FDEB C[C@H](O)[C@H](O)[C@H](O)[C@H](O)C(/C=N\Nc1ccccc1)=N\Nc1ccccc1 104036034 IWLOGTFDFUNACZ-IQGHSXNPSA-N 372.425 1.016 30 40 FDEB C=C1[C@H]2C[C@]3([C@@H]1O)[C@H]1C[C@@H]4[C@@]5(C)CC[C@H](O)[C@@]4([C@H]1N(CC)C5)[C@@H]3C[C@@H]2O 100473043 AZAZKLKDEOMJBJ-KPKWSGOKSA-N 359.510 1.792 30 40 FDEB COC1(OC)N=C(N)[C@]2(C#N)C3(CCN(Cc4ccccc4)CC3)[C@@]12C#N 100205473 ACQOSMRJEGHXKK-RTBURBONSA-N 365.437 1.620 30 40 FDEB O=C(C[C@H]1NC(N/N=C/c2ccccc2O)=NC1=O)Nc1ccccc1 71281810 SFQGXLNWEUXHCH-HIPSJFSSSA-N 351.366 1.199 30 40 FDEB C=CCNC(=O)c1cccc(S(=O)(=O)N[C@@H](C)CN(CC)CC)c1 97166162 RLHMUULHCHBKRF-AWEZNQCLSA-N 353.488 1.611 30 40 FDEB Cc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1 218642336 WULAHSGCNHNZAB-CKEIUWERSA-N 353.440 1.968 30 40 FDEB C[C@]1(O)CCOC[C@@H]1[C@@H]1CCCN1S(=O)(=O)c1cccc(C#N)c1 583616469 YNTQXGNPXOVKMX-IKGGRYGDSA-N 350.440 1.499 30 40 FDEB Cn1cc([C@H](C(=O)O)N2CCN(CCC#N)CC2)c2cc(C(=O)O)ccc21 36358318 CZCUUGSERIPKKY-QGZVFWFLSA-N 370.409 1.533 30 40 FDEB NS(=O)(=O)c1ccc(-c2ccc(/C=N/[C@@H]3CCS(=O)(=O)C3)o2)cc1 13116186 QAZWLPDJVIFPMC-UDPFGDFPSA-N 368.436 1.200 30 40 FDEB N#Cc1cc(F)c(C(=O)N2CCN(C(=O)c3ccc(=O)[nH]c3)CC2)c(F)c1 95410120 IMMDSDJLAPMIPW-UHFFFAOYSA-N 372.331 1.123 30 40 FDEB CCNC(=S)N/N=C/c1ccc(OCC(=O)OC)c(Br)c1 409373406 RQTSUSKTRHORQZ-FRKPEAEDSA-N 374.260 1.819 30 40 FDEB COc1ccnc(N2CCN(c3nc4c(cc3C#N)COCC4)CC2)n1 450272223 WFCUCXQFCJNVPV-UHFFFAOYSA-N 352.398 1.151 30 40 FDEB N#CC1(C(=O)N2CCc3ncc(CNC(=O)CC4CC4)n3CC2)CCCC1 585110670 ZJFQXUSWAFTNGZ-UHFFFAOYSA-N 369.469 1.768 30 40 FDEB Cc1c(NC(=O)Nn2cnnc2)nn(-c2ccc(Cl)cc2)c(=O)c1C#N 5535947 VXKDQDCDMJPMGE-UHFFFAOYSA-N 370.760 1.433 30 40 FDEB C=C1C[C@H](OC(=O)/C(C)=C/CO)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C=C[C@]2(C)O 257432417 HCGYMFPNEDDKQY-DQSYIEITSA-N 360.406 1.448 30 40 FDEB biogenic COC(=O)c1ccc(C)c(S(=O)(=O)NCC2CCN(CC#N)CC2)c1 79108274 AXPUIUAVNQEXHQ-UHFFFAOYSA-N 365.455 1.296 30 40 FDEB N#C[C@@H]1C(=O)NC(S)=N[C@H]1c1ccc([C@H]2CC(=O)NC(S)=N2)cc1 6536174 UFPFAQLJBNIEIK-UMNHJUIQSA-N 359.436 1.130 30 40 FDEB COC(=O)/C(=N\Nc1nc(=S)[nH]n1N)[C@@H](C#N)c1ccc(Cl)cc1 8653131 FZYJCFPBQINUDU-JGWZONQLSA-N 365.806 1.556 30 40 FDEB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(Br)cc2)[C@@]1(C#N)C(=O)O 218200968 FXRSRHPQFTZITO-NTZNESFSSA-N 358.213 1.944 30 40 FDEB N#Cc1nc(-c2ccccc2)oc1S(=O)(=O)N1CCC(C(N)=O)CC1 1775975662 FCFMFUYXZOAUSO-UHFFFAOYSA-N 360.395 1.099 30 40 FDEB COC(=O)c1cccc2c1CCCN2Cn1nc(C)c(C)c(C#N)c1=O 57087009 OFKQICPDRLXLNL-UHFFFAOYSA-N 352.394 1.929 30 40 FDEB N#Cc1ccnc(N2CCN(c3cc(C4CCOCC4)ncn3)CC2)n1 1888843182 XWAGXTBFGBVJPT-UHFFFAOYSA-N 351.414 1.359 30 40 FDEB C#CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(N(C)C)cc1 20503930 WUWMEFUUXGMASM-IRFCIJBXSA-N 368.525 1.758 30 40 FDEB biogenic,in-vitro C=CCN1C(=O)/C(=C\NN2CCCC[C@@H]2c2cccnc2)C(=O)N=C1S 9012282 UBBRIYUBOAVNPJ-IKESIWSLSA-N 371.466 1.838 30 40 FDEB C=CCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=Cc3cc(OC)ccc3N1[C@@H]2C(C)=O 35385082 VBKZIUNJDQWOPM-ZJPYXAASSA-N 352.390 1.655 30 40 FDEB C[C@@H]1CN(Cc2cccc(C#N)c2)C[C@]12CCN(CC(=O)N(C)C)C2=O 96201704 PDLBVLSCZKPHNO-FOIQADDNSA-N 354.454 1.317 30 40 FDEB C#CCO[C@@H](C)C(=O)NC[C@@]1(C)CN(C(=O)Cc2ccccc2)CCO1 1775991648 LSKNPGXTRQVCQQ-JXFKEZNVSA-N 358.438 1.001 30 40 FDEB C=CCOc1ccc(/C=C2\SC(=S)N([C@@H](CO)C(=O)O)C2=O)cc1 5373794 DZIAONWTPCFRAC-OEMOTLHWSA-N 365.432 1.898 30 40 FDEB C[C@@H]1CN(C(=O)C2(C#N)CCCC2)C[C@]12CCN(CCN1CCCC1)C2=O 1614936058 UMMOAKMJWANKSZ-DYESRHJHSA-N 372.513 1.863 30 40 FDEB COc1ccc(O[C@@H]2CCN(S(=O)(=O)c3ccc(C#N)cc3)C2)nn1 225442382 DTFRECGOOSPBGS-CYBMUJFWSA-N 360.395 1.199 30 40 FDEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1O 104640012 KKZCOOUNTCMUNN-GEZPQTMTSA-N 357.322 1.450 30 40 FDEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F 101306235 KAWTYVSCCSGSEX-NZQCTYEBSA-N 358.416 1.074 30 40 FDEB C=CCN1C(=O)/C(=C/c2ccc(OCC#N)c(OCC)c2)C(=O)NC1=S 408903815 ZUYOWHGSVOTYQC-JLHYYAGUSA-N 371.418 1.800 30 40 FDEB CS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1 223020595 IKERJDYNJHMNJG-UHFFFAOYSA-N 365.436 1.925 30 40 FDEB CCOC(=O)/C(=N/NC1=C(C)[C@H](C)[C@H](c2ccccc2)C1=O)C(=O)C#N 1554503329 DCPCXALIYDRLBM-HCRQLGRLSA-N 353.378 1.864 30 40 FDEB CCOC(=O)CCc1c(C)nc(/N=C(/N)Nc2ccc(OC)cc2)[nH]c1=O 20018819 FIQLIBZBHLTTTB-UHFFFAOYSA-N 373.413 1.641 30 40 FDEB N#Cc1cccc(S(=O)(=O)N2CCN(C(=O)C3CCCCC3)CC2)c1 58191188 MPKWPWBUFBTYEM-UHFFFAOYSA-N 361.467 1.971 30 40 FDEB CCCCCCC[C@@]1(C)NC(=O)N(Cc2nc(N)nc(N(C)C)n2)C1=O 48520876 XOHKYJDSIAKGKA-QGZVFWFLSA-N 363.466 1.691 30 40 FDEB C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(Cc2ccccc2C#N)C1=O 12930814 ATFDGVYQLKWRHS-LJQANCHMSA-N 373.376 1.501 30 40 FDEB COc1ccccc1CN1/C(=N/C(C)=O)S[C@H]2CS(=O)(=O)C[C@H]21 13557243 BNADJTHTARTUAO-OBWZAWMFSA-N 354.453 1.312 30 40 FDEB CC(C)Cc1ccc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)cc1 91690402 IKYKVWUTXRBHLG-UHFFFAOYSA-N 363.421 1.952 30 40 FDEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@@H]1CC[C@]2(O)C(=O)CO 31554563 JEHPZILSNSOOQZ-IZTFOULLSA-N 362.466 1.783 30 40 FDEB biogenic C=CCNC(=O)[C@@H](C)N1CCC[C@H](CN2CCN(c3ccccn3)CC2)C1 58192781 WYDOSBQXRBASQB-RTBURBONSA-N 371.529 1.606 30 40 FDEB CCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(C)CC1 2306435 PRZCTNNRDYAYEH-HNNXBMFYSA-N 366.469 1.905 30 40 FDEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C)c1C 101310745 YTKMBPNKEKUFMJ-FZJVYVCZSA-N 368.480 1.551 30 40 FDEB C=CCN1C(SCCc2ccc(OC)cc2)=N[C@@H]2CS(=O)(=O)C[C@H]21 9304473 KMEGVFHQKGRZEG-HZPDHXFCSA-N 366.508 1.994 30 40 FDEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@H]2c1cccc([N+](=O)[O-])c1 35824129 CFUJJKPIHVSIKF-ONENECBXSA-N 358.350 1.851 30 40 FDEB CC(C)(C)OC(=O)N[C@]1(C=O)[C@H](c2cccc(F)c2)[C@@H]1S(C)(=O)=O 218669670 IGHKGWSOCHWMFG-DVOMOZLQSA-N 357.403 1.799 30 40 FDEB COc1ccccc1N1CCN(C2=NC(=O)[C@H](C#N)C3(CCCC3)N2)CC1 95483271 VSOVFZYQBNNPCV-HNNXBMFYSA-N 367.453 1.756 30 40 FDEB COC(=O)c1ccc(CCC(=O)N(CCC#N)CCN2CCOCC2)cc1 68324957 FJNCBKRGSLTQKG-UHFFFAOYSA-N 373.453 1.480 30 40 FDEB CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1OC 6240532 OQJKYGPGWVXISY-GPPDRHIASA-N 354.453 1.707 30 40 FDEB CCOc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C(C)C)cc1 12558746 JDJLBGUOAVBKSH-VXLYETTFSA-N 370.413 1.849 30 40 FDEB O=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1cccnc1 11692257 IWJDERJTNYEVFF-UJPSCDQMSA-N 359.389 1.693 30 40 FDEB C=CCNc1nc(C(=O)OCC2=C(C(=O)OCC)CNC(=O)N2)cs1 12986393 UIGGUSRCTHHRDY-UHFFFAOYSA-N 366.399 1.028 30 40 FDEB COc1ccc(N2/C(=N/C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 5201267 NAFDKXQTFKMFDO-QPRSIOOTSA-N 368.480 1.953 30 40 FDEB C=CCn1c(C)cc(C(=O)CN2CCN(CC(=O)N3CCCC3)CC2)c1C 39990661 WLSVBKNBOYHPLS-UHFFFAOYSA-N 372.513 1.714 30 40 FDEB Cc1ccc2ccccc2c1CC1S(=O)(=O)OCCOS1(=O)=O 73351395 DZSOYXYGKZKKQT-UHFFFAOYSA-N 356.421 1.723 30 40 FDEB CC1(C)OB([C@@H]2CCN(C(=O)N[C@H]3CCC[C@H](C(N)=O)C3)C2)OC1(C)C 1776007432 BZKDLMWDFAVVLM-MJBXVCDLSA-N 365.283 1.908 30 40 FDEB COc1ccccc1[C@@H]1C(C(C)=O)=C(O)C(=O)N1CCCN1CCOCC1 18213575 YCPUFTPFSRANHF-GOSISDBHSA-N 374.437 1.702 30 40 FDEB N#CC1(C(=O)N2CC[C@H]3C[C@@H](C(=O)NCc4ccco4)O[C@@H]3C2)CCCC1 1565546349 ZZMPSXWZRJGXPY-BHYGNILZSA-N 371.437 1.986 30 40 FDEB N#Cc1nc(CC(=O)c2ccncc2)c(CC(=O)c2ccncc2)nc1C#N 1588972 KIMLCWMTXAGSNX-UHFFFAOYSA-N 368.356 1.861 30 40 FDEB Cc1cc(C)n(-c2ccc(/C(N)=N/OCC(=O)N3CCCCCC3)cn2)n1 58014126 JGSGBTYTEYWMIN-UHFFFAOYSA-N 370.457 1.924 30 40 FDEB CC(C)[C@@H](C(=O)NCCNc1ncccc1C#N)N1C[C@H](C)O[C@H](C)C1 58343876 DNYYNDYBCXHCNT-UXLLHSPISA-N 359.474 1.615 30 40 FDEB C=CCSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 6719319 HJDJAOFCESYUGD-RYUDHWBXSA-N 352.437 1.676 30 40 FDEB COc1ccc(N=C[C@@H]2C(=O)NC(=O)N([C@H]3C[C@H]4CC[C@H]3C4)C2=O)nn1 408532973 IXOLXKBIMHZAQH-YFKTTZPYSA-N 357.370 1.071 30 40 FDEB COc1ccc(OC[C@H](O)CN2CCN(c3ncccc3C#N)CC2)cc1 71283678 AVCMUCNTFFJJNR-QGZVFWFLSA-N 368.437 1.524 30 40 FDEB N#Cc1nccnc1O[C@@H]1CCN(S(=O)(=O)c2ccc(Cl)s2)C1 225804630 NSOFFVKDJPHLBK-SECBINFHSA-N 370.843 1.905 30 40 FDEB C=CCOC[C@]12CCCO[C@H]1CCN(S(=O)(=O)c1cccnc1)C2 96039693 QXSPWKKNOZAYOK-DLBZAZTESA-N 352.456 1.844 30 40 FDEB C=CCn1c2cc(C)oc2c2cnn(CC(=O)NCCOC=C)c(=O)c21 12183736 OFUWTDUDWUSOLS-UHFFFAOYSA-N 356.382 1.715 30 40 FDEB COc1cc(/C=c2/s/c(=C/C(=O)C(C)(C)C)[nH]c2=O)ccc1OCC#N 102239362 LTNZPYXERKLKFX-OMRAMHMRSA-N 372.446 1.572 30 40 FDEB COC1(OC)N=C(N)[C@]2(C#N)[C@@H](c3cc([N+](=O)[O-])ccc3Cl)[C@@]12C#N 103014411 KIBRMZOKICFEAU-KWCYVHTRSA-N 361.745 1.683 30 40 FDEB C=C(C)COc1cccc(NC(=O)N(C)C[C@H](O)CN2CCOCC2)c1 75107752 JYWNSEWOKIPLSH-KRWDZBQOSA-N 363.458 1.798 30 40 FDEB C#CCn1/c(=N/C(=O)C2=COCCO2)sc2cc(C(=O)OCC)ccc21 100875120 VOAUNXQZFYUKKP-HNENSFHCSA-N 372.402 1.828 30 40 FDEB Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccncc1)C1=C(CC(C)(C)CC1=O)N2 4193778 ACVVYJMAVXHHKH-AWEZNQCLSA-N 366.421 1.680 30 40 FDEB Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2sccc2C#N)s1 6504056 LWQLEEFBCWBNTN-UHFFFAOYSA-N 363.420 1.901 30 40 FDEB C=CCNS(=O)(=O)c1ccc(C(=O)N2CCO[C@H](C(C)C)C2)cc1 95994548 UPJSDKMKPSXKCZ-INIZCTEOSA-N 352.456 1.648 30 40 FDEB N#Cc1nn(-c2ccccc2C(F)(F)F)nc1N1CCN(CCO)CC1 256045664 AJFQFZDCKZDVKN-UHFFFAOYSA-N 366.347 1.272 30 40 FDEB COC[C@]1(C(N)=O)CCCN1Cc1ccc(C#N)cc1Br 591647527 QRMLLBHAFIMUMZ-HNNXBMFYSA-N 352.232 1.787 30 40 FDEB CC(C)=NN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C)cc1C 575425219 RIFPQLTUEDDQQZ-CQSZACIVSA-N 358.485 1.877 30 40 FDEB CC[C@H](C)N([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1 575421955 JSCBLDSFSOVRGQ-GXTWGEPZSA-N 356.469 1.535 30 40 FDEB Nc1nnc(C(=C2C(=O)c3ccccc3C2=O)c2nnc(N)s2)s1 5685311 CVMISKLFRDIHPO-UHFFFAOYSA-N 356.392 1.435 30 40 FDEB CCN1CCN(CC#CCOC2CCN(c3ccnc(C)n3)CC2)CC1 1889082769 RFIWAEHUPLADHB-UHFFFAOYSA-N 357.502 1.411 30 40 FDEB CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 101306693 HDQPZALVHJSNFY-FZJVYVCZSA-N 352.481 1.940 30 40 FDEB N#Cc1ccc(N2CCC(C(=O)O[C@@H](C(N)=O)c3ccccc3)CC2)nc1 48265738 WTULKVUZFXODNF-GOSISDBHSA-N 364.405 1.939 30 40 FDEB C=CCNC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl 6022241 LNWFNEUONMZFIP-UHFFFAOYSA-N 358.847 1.806 30 40 FDEB N#Cc1ccc(-c2ccc(OCC(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)cc1 14190717 OGTYYZKKGCSHCL-QGZVFWFLSA-N 370.430 1.907 30 40 FDEB C#CCN(CC#C)CC(=O)NCC1(c2ccc3c(c2)OCCO3)CCCC1 72305046 OTKXPZOSTMRODY-UHFFFAOYSA-N 366.461 1.954 30 40 FDEB Cn1cc(/C=C/C(=O)c2cc(Cl)c(N)c(Cl)c2)c(=O)n(C)c1=O 89749762 SRRKQJWFKABLJY-ONEGZZNKSA-N 354.193 1.869 30 40 FDEB C=CCOc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)c1 216269254 GGEDYPLYZCBZIZ-CQSZACIVSA-N 367.471 1.708 30 40 FDEB C=CCNC(=O)CN1CCN(C(=O)/C=C/c2cc(OC)ccc2OC)CC1 32826753 AGTJAUSXILADPU-VMPITWQZSA-N 373.453 1.163 30 40 FDEB CN(C)C(=O)CO[C@@H]1CCOC2(C1)CN(C(=O)c1cccc(C#N)c1)C2 575403266 GPGMRGIBVBVJRC-MRXNPFEDSA-N 357.410 1.037 30 40 FDEB C[S@@](=O)c1nncn1CC(=O)Nc1sc2c(c1C#N)CCCCC2 103921672 IFXJEFWJCMAVRK-DEOSSOPVSA-N 363.468 1.856 30 40 FDEB Cn1cc(B2OC(C)(C)C(C)(C)O2)c(CNC(=O)OC(C)(C)C)cc1=O 1857793239 UICVZWCFJQFOIA-UHFFFAOYSA-N 364.251 1.709 30 40 FDEB C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)c1ccc2c(n1)CCCC2 89938626 RQPRGCXEBQRXOJ-AWEZNQCLSA-N 362.437 1.973 30 40 FDEB N#Cc1cccc(CN[C@@H]2CO[C@H](CNC(=O)c3ccccc3)[C@H]2O)c1 77264359 MDEBTWXTICHSAP-QRVBRYPASA-N 351.406 1.206 30 40 FDEB biogenic,in-vitro N#Cc1ccc(OC[C@@H]2CO[C@@H]3CN(C(=O)CC4(O)CCC4)C[C@H]23)cc1 2056214988 YCFQRYFXBXNTSX-KBAYOESNSA-N 356.422 1.716 30 40 FDEB C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/[C@@H]1C(=O)OC[C@H]1O 21992803 CKZDDLBOPCFVJG-FDXHFEBNSA-N 350.455 1.819 30 40 FDEB biogenic C=CCn1c(S[C@H]2CCCCNC2=O)nnc1[C@@H]1CCS(=O)(=O)C1 22283479 HGTIXXGTJZOANH-NEPJUHHUSA-N 370.500 1.127 30 40 FDEB C=CCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1cccc(OC)c1OC 13123572 KSVUWLXMJUZPOB-AWEZNQCLSA-N 357.370 1.708 30 40 FDEB C=CCNC(=S)NNc1nc(=Nc2ccccc2)nc(N2CCCC2)[nH]1 408725624 MSVFMNGHDIXNRT-UHFFFAOYSA-N 370.486 1.614 30 40 FDEB O=c1[nH]c(O)nc2nc(N/N=C\c3ccc(Cl)cc3Cl)nnc12 31939392 CEGROQMNTDDAII-TVPGTPATSA-N 352.141 1.567 30 40 FDEB C#CCN([C@@H]1CCc2ccccc21)S(=O)(=O)c1cc(C(N)=O)n(C)c1 56068988 XXXKDABBJHTGKM-MRXNPFEDSA-N 357.435 1.435 30 40 FDEB O=[N+]([O-])c1ccc(-c2nc(/C=N\N3CCS(=O)(=O)CC3)cs2)o1 17109375 ZSYSVYKAYJMBOF-QPEQYQDCSA-N 356.385 1.376 30 40 FDEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])c(O)cc1O 169682492 JWEYZPHISMAFPP-BJVHOLMRSA-N 357.322 1.537 30 40 FDEB Cc1nc(N2CCOCC2)cc(N2CCN(c3cccc(C#N)n3)CC2)n1 1888849973 ZLKCXTAXSKUKPL-UHFFFAOYSA-N 365.441 1.215 30 40 FDEB CN(C)c1nc(N/N=C\c2ccc(Cl)cc2)nc(N2CCOCC2)n1 32926550 FPVWJQDVUMVVPD-WQRHYEAKSA-N 361.837 1.874 30 40 FDEB COc1ccc(N2Cc3nc(=O)n(Cc4ccccc4C#N)n3C2=O)cc1 40282894 JUPSIAHYHYKFHP-UHFFFAOYSA-N 361.361 1.962 30 40 FDEB COC(=O)C(=NNc1cc([N+](=O)[O-])ccc1Br)C(=O)OC 939112 BQJAIPZROUTYPI-UHFFFAOYSA-N 360.120 1.471 30 40 FDEB N#CCCN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 25401342 DWICNPFMJASQND-UHFFFAOYSA-N 351.428 1.068 30 40 FDEB C#CCNS(=O)(=O)c1ccc(C(=O)Nc2cc(C(C)(C)C)n[nH]2)cc1 58179503 TUZFBXCQZCUNQB-UHFFFAOYSA-N 360.439 1.871 30 40 FDEB CONC(=O)[C@@H](/N=C1/NS(=O)(=O)c2ccccc21)c1cccs1 1775986211 CRDDYJVNIDEKBV-LBPRGKRZSA-N 351.409 1.206 30 40 FDEB N#Cc1ccc(S(=O)(=O)NCc2ccc(CN3CCOCC3)cc2)cc1 12993020 FLNMZAJHLGXLOG-UHFFFAOYSA-N 371.462 1.869 30 40 FDEB NC(=S)N/N=C\c1cn(CCC(=O)O)nc1-c1cccc([N+](=O)[O-])c1 9636878 KSHLPEDKGWMXLE-APSNUPSMSA-N 362.371 1.100 30 40 FDEB C=CCOc1ccc(C(=O)OCc2cc(=O)n(C)c(=O)n2C)cc1OC 45661020 KUCUWDHWMIGWST-UHFFFAOYSA-N 360.366 1.014 30 40 FDEB COc1ccc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)c(OC)c1 13550917 NFKQVQNOIHRQCJ-KEBDBYFISA-N 361.377 1.916 30 40 FDEB CC(=O)/N=C1\NC(=O)/C(=C/c2ccc(I)o2)S1 18255076 OAOTWUUMIJEKMM-DAXSKMNVSA-N 362.148 1.991 30 40 FDEB N#Cc1nccnc1O[C@H]1CCN(C(=O)c2ccc(Br)o2)C1 225799689 JQACUNYGUNUFSY-VIFPVBQESA-N 363.171 1.997 30 40 FDEB Cc1nc(C(=O)N2CCN(C)[C@@H](c3noc(C4CC4)n3)C2)ccc1C#N 585655492 QEPQPFMFZPHUCQ-OAHLLOKOSA-N 352.398 1.651 30 40 FDEB C=C1CC[C@@H]2[C@@](C)(CO)[C@@H](O)CC[C@@]2(C)[C@H]1C/C=C1/C(=O)OC[C@@H]1O 607712 BOJKULTULYSRAS-QZFVMMRYSA-N 350.455 1.963 30 40 FDEB N#Cc1ccc(OCCn2cc(S(=O)(=O)N3CCCC3)ccc2=O)cc1 12807038 UBKPMRPXHNGLGS-UHFFFAOYSA-N 373.434 1.583 30 40 FDEB C[C@@H](C(=O)Nc1ccccc1C#N)N1CCN(C(=O)[C@H]2CCCO2)CC1 40161170 KDMPUOSFLISRRB-WMLDXEAASA-N 356.426 1.208 30 40 FDEB COc1ccc(OCc2nc(C#N)c(N3CCC(C(N)=O)CC3)o2)cc1 794744 UYDKKSKTYSRCKT-UHFFFAOYSA-N 356.382 1.836 30 40 FDEB N#Cc1cccc(S(=O)(=O)NC[C@@H](c2ccccc2)N2CCOCC2)c1 44782853 CWHXYVYCQIZGFP-IBGZPJMESA-N 371.462 1.910 30 40 FDEB Oc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c(O)c1 59502977 SIIZETDXSVNHJH-XDHOZWIPSA-N 369.429 1.929 30 40 FDEB C=CCNC(=O)CSc1nnc(N2CCOCC2)n1Cc1ccccc1 39982495 FCBDYXOIBMQCBN-UHFFFAOYSA-N 373.482 1.557 30 40 FDEB COc1cccc(N/N=C2\C(=O)N(C(N)=S)N=C2c2ccccc2)c1 5485509 KRZMEHDOCPVSNQ-HKWRFOASSA-N 353.407 1.953 30 40 FDEB C=CCN(CC=C)C(=O)COC(=O)c1ccccc1NS(C)(=O)=O 5573809 KHOYGTAIOXFWFA-UHFFFAOYSA-N 352.412 1.416 30 40 FDEB CC(=O)OC[C@@]12CCC(C)=C[C@H]1O[C@H]1[C@@H](N(C)C)[C@@H](O)[C@]2(C)[C@]12CO2 5461315 OUZMXLBDQGEHAL-LYPURALISA-N 351.443 1.123 30 40 FDEB N#Cc1ccc(N2C[C@H]3CN(C(=O)Cn4nnc5ccccc54)C[C@@H]3C2)nc1 1888914182 LJMKVFPLQMCJPB-HOTGVXAUSA-N 373.420 1.293 30 40 FDEB COc1cc(C(=O)N2CC[C@@]3(CC(=O)N(c4cccc(C#N)c4)C3)C2)on1 1614936316 IWVOUIGWJRJANM-LJQANCHMSA-N 366.377 1.824 30 40 FDEB C[C@](C#N)(NC(=O)CN1CCN(C(=O)Cc2ccc(F)cc2)CC1)C1CC1 32913766 HPOGHKDDGBIHSW-HXUWFJFHSA-N 372.444 1.321 30 40 FDEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)N(C)c1ccccc12 989160 SUCKVQIDAWGDHP-IBGZPJMESA-N 354.362 1.281 30 40 FDEB biogenic COc1cc(OC)c([N+](=O)[O-])cc1/C=N/N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 101021611 UUTMQKAOZZUVOM-MNWYTXGNSA-N 371.349 1.753 30 40 FDEB C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1ccc(F)cc1 4192779 IBXBPZXSUFKWNH-CYBMUJFWSA-N 357.341 1.763 30 40 FDEB Cc1cc(N2CCN([C@H](C)C(N)=O)CC2)n2c(nc3ccccc32)c1C#N 75107058 ZHDZWWMVUIFYAZ-CQSZACIVSA-N 362.437 1.663 30 40 FDEB CCn1cc(C#N)c(=O)n(CC(=O)N[C@H](CC(C)C)c2ccccc2)c1=O 8762444 GTLQJMLZGUSUEY-QGZVFWFLSA-N 368.437 1.805 30 40 FDEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCC#N 409405669 PBDBSORCYHBXAX-MGBSGCIJSA-N 351.362 1.739 30 40 FDEB C=CCNC(=O)CN1CCN(C(=O)[C@@H]2CCC[C@@H](C(F)(F)F)C2)CC1 44382474 IBGQXPGXAQCXQV-ZIAGYGMSSA-N 361.408 1.802 30 40 FDEB CCCOc1c(Br)cc(C=Nn2nnnc2N)cc1OC 5708147 BBXNALHLPJHQHC-UHFFFAOYSA-N 355.196 1.697 30 40 FDEB C=CCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cccc(OC)c21 2715406 LJKIDKSBUMUGSD-ZCXUNETKSA-N 359.407 1.474 30 40 FDEB Cc1cc(C)n(-c2ccc(N3CCN(c4cccc(C#N)n4)CC3)nn2)n1 545465425 QKBOCEUHVNDYPJ-UHFFFAOYSA-N 360.425 1.872 30 40 FDEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCO)[C@H]2c2cccc(O)c2)cc1 102711975 QZDXZUBPXLTWMA-HVESIFNPSA-N 369.373 1.815 30 40 FDEB N#Cc1c(NC(=O)CN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)sc2c1CCC2 102888509 KYKBOCZSENSMQX-VUKUWZNJSA-N 367.430 1.854 30 40 FDEB N#CCCN(Cc1ccco1)C(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 103583317 MACJUNOKHLHQSH-MGBSGCIJSA-N 353.378 1.329 30 40 FDEB CO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H]2OC(C)(C)O[C@@H]21 4791901 IAPMZKRZMYQZSW-ZQDZILKHSA-N 358.412 1.592 30 40 FDEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCC(N(C)S(C)(=O)=O)CC1 58215046 QPCUZBQWUJXFKM-CYBMUJFWSA-N 365.455 1.208 30 40 FDEB N#CCOc1cccc(NC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1 48514422 NEIJNKSJYKCLBQ-UHFFFAOYSA-N 374.422 1.601 30 40 FDEB C/N=C1\S[C@@H](CC(=O)Nc2ccc(N3CCOCC3)cc2)C(=O)N1C 13153493 UROHDJGJSUGJNI-DNZUHHBVSA-N 362.455 1.411 30 40 FDEB Cn1c(=O)c2c(nc(Cl)n2CCOc2cccc(C#N)c2)n(C)c1=O 53336544 DBISHNLNTODUGD-UHFFFAOYSA-N 359.773 1.038 30 40 FDEB COCc1cc(C)n(CC(=O)Nc2ccccc2[N+](=O)[O-])c(=O)c1C#N 408600149 VVGAHGJMAOZWKD-UHFFFAOYSA-N 356.338 1.722 30 40 FDEB Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccccn1 13693621 MJPRTSZOVFNJEF-INIZCTEOSA-N 369.425 1.561 30 40 FDEB N#Cc1ncn(CC(=O)N2CCN(Cc3ccc(Cl)s3)CC2)n1 14144161 VYULWUPZFJJWMB-UHFFFAOYSA-N 350.835 1.209 30 40 FDEB COc1ccc(N=C[C@@H]2C(=O)NC(=O)N(c3ccccc3F)C2=O)nn1 408537063 ULZSUUAHZXMADL-SECBINFHSA-N 357.301 1.226 30 40 FDEB CNC(=O)[C@@H]1CN(C(=O)COc2ccccc2C#N)c2ccccc2O1 15617001 BWXMBIIXSVXYME-KRWDZBQOSA-N 351.362 1.477 30 40 FDEB Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccccn1 102739847 SOCNXQSEZRXMAN-UYTDBDHRSA-N 369.425 1.405 30 40 FDEB C[C@H](Sc1ncc(C#N)c(N)n1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 12534649 HYEVDFSHQWVADY-ZETCQYMHSA-N 355.383 1.219 30 40 FDEB C=CCn1nnc(NC(=O)c2ccc(I)cc2)n1 10010709 AFYMLRRTSQFJSR-UHFFFAOYSA-N 355.139 1.716 30 40 FDEB C=CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccccc1 67870671 IFDVFDZTVCKSRL-OKZBNKHCSA-N 363.527 1.793 30 40 FDEB biogenic,in-vitro C=CCN1CCO[C@@H]2CN(C(=O)c3ccc4c(c3)CC(=O)N4)CC[C@@H]2C1 1565546128 ULMALQMEGZTTOC-CRAIPNDOSA-N 355.438 1.530 30 40 FDEB CCOC(=O)COc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 101021348 NTPJXKLMZJECOW-XRDNIAGSSA-N 368.389 1.770 30 40 FDEB CC(C)[C@@H]1CC[C@H](C)[C@@H](OC(=O)C[n+]2cccc(C(=O)NCCO)c2)C1 4065082 HBWIASDDPUEFOV-JZXOWHBKSA-O 363.478 1.700 30 40 FDEB C=C(Br)CNC(=O)c1nc(N2CCOCC2)ncc1Cl 49280489 IWUIGAAOHDTLNT-UHFFFAOYSA-N 361.627 1.605 30 40 FDEB C=CCOc1c(Br)cc(CNCCNCCO)cc1OC 22076669 OJXRCEIJKWNNRH-UHFFFAOYSA-N 359.264 1.694 30 40 FDEB COc1ccc(CC(=O)N=C2C=CC(=[S@](N)(=O)O)C=C2)cc1OC 409415725 MJQVQUKVWBHCNB-UHFFFAOYSA-N 350.396 1.143 30 40 FDEB COc1cc(/C=N/Nc2[nH]c(=O)nnc2C)cc(Br)c1O 3946852 NKFDRXLJOVXXBG-LHHJGKSTSA-N 354.164 1.396 30 40 FDEB CC(=O)Nc1nc(C(=O)O[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)cs1 40072819 PSHCEOIQQSKEJO-PSLIRLAXSA-N 352.416 1.701 30 40 FDEB COc1cccc(N2CC(=O)C(c3nc4ccc(C)cc4c(=O)[nH]3)=C2N)c1 1792383 VVURBZSACCPVIA-UHFFFAOYSA-N 362.389 1.957 30 40 FDEB COCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCOCC1 2328923 FJPFSKZOTJUBMG-CYBMUJFWSA-N 356.382 1.263 30 40 FDEB N#Cc1ccc(NC(=O)COC(=O)c2cccc(S(N)(=O)=O)c2)cc1 2649606 QYFPLRMSOFIMHO-UHFFFAOYSA-N 359.363 1.001 30 40 FDEB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)c1ccc(C#N)cn1 12792481 WOFRIBJRYMNKTE-OAHLLOKOSA-N 359.455 1.763 30 40 FDEB CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2 101309803 UXGPHGGQEIQWBL-ZZLWNPHVSA-N 356.513 1.928 30 40 FDEB Cn1nc(Br)c2c(NCC3CCN(CC#N)CC3)ncnc21 75110980 BDLGXTAEAGYPGI-UHFFFAOYSA-N 364.251 1.773 30 40 FDEB CCOC(=O)/C(C(=O)c1cccc([N+](=O)[O-])c1)=C(/C)NN1CCOCC1 255189532 QKYMFCPUPGBRTC-QINSGFPZSA-N 363.370 1.451 30 40 FDEB C/C(=N/NC(=S)N1CCN(c2ccccc2)CC1)c1cccc[n+]1[O-] 17138762 BAFQZWHMBGLEAA-CYVLTUHYSA-N 355.467 1.741 30 40 FDEB C=CCN1/C(=N\C(=O)Cc2ccc(F)cc2)S[C@H]2CS(=O)(=O)C[C@H]21 101225065 QVDPCKSXASPOSA-KRGDBVFUSA-N 368.455 1.651 30 40 FDEB CN(CCC#N)C(=O)COC(=O)CNC(=O)c1ccc(C(F)(F)F)cc1 2649529 FUCXZGFDOSFLME-UHFFFAOYSA-N 371.315 1.350 30 40 FDEB C=CCn1c(=C(C#N)C#N)s/c(=C\c2cccc(Br)c2)c1=O 3362076 VZJOJTUIYBQGEM-ZSOIEALJSA-N 372.247 1.885 30 40 FDEB C=CCN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2)C(=O)NC1=S 4711346 NVKWVTHWEZBITI-NTCAYCPXSA-N 357.435 1.336 30 40 FDEB CC1=NN(C(N)=S)C(=O)/C1=N/Nc1ccc(C)c(Br)c1 18115443 PGVDPATWAZWHMH-MHWRWJLKSA-N 354.233 1.987 30 40 FDEB C=CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C)c(C)cc1C 575424982 WMUIIQJSGWLCTA-OAHLLOKOSA-N 357.497 1.976 30 40 FDEB C=CCN1/C(=N\C(=O)CCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 101224985 IIEDWVBYPNEZPQ-UICBKRPASA-N 364.492 1.902 30 40 FDEB O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1)C1CC1 101300492 VCUDEALMQYNRQN-BLCHQYFCSA-N 354.428 1.837 30 40 FDEB COc1ccc(NC(=O)CN(c2cccc(C#N)c2)S(C)(=O)=O)cc1 23617065 MOTCTPCRERYHQX-UHFFFAOYSA-N 359.407 1.972 30 40 FDEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1)C1CC1 5265605 MHGVJSIPDOXMGH-SZGQWAQFSA-N 350.465 1.694 30 40 FDEB N#C[C@]1(C(=O)O)[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccccc1 242687921 VAPVFMKTNSXPFG-JZXOWHBKSA-N 371.370 1.950 30 40 FDEB Cc1cc(C)n(-c2ccc(=O)n(CC3CN(c4ncccc4C#N)C3)n2)n1 585606017 QYUKUIUYNUCLPV-UHFFFAOYSA-N 361.409 1.449 30 40 FDEB NC1=C(c2nc3ccccc3s2)C(=O)CN1CCNc1ncccn1 218279879 XOUDACGADYYUKD-UHFFFAOYSA-N 352.423 1.710 30 40 FDEB C=CCN1/C(=N\C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 101225037 HTTYIMQAUVHCCW-OVZRNVPMSA-N 366.464 1.348 30 40 FDEB COc1ccccc1NC(=O)C[C@H]1N=C(N/N=C/c2ccccc2)NC1=O 103243938 AJAGAMNXBCYXOM-RVZJCZPVSA-N 365.393 1.502 30 40 FDEB CCn1cc(C#N)c(=O)n(Cc2nc(-c3ccc(OC)cc3)no2)c1=O 10853968 USXGUSBVGIXSDW-UHFFFAOYSA-N 353.338 1.008 30 40 FDEB Cc1ccnc2nc(C(=O)O[C@H](C)C(=O)Nc3ccccc3C#N)nn12 12848153 SWHJOOWMWUIRPG-LLVKDONJSA-N 350.338 1.488 30 40 FDEB COc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CC(C)C)cc1 3903086 WPOMQCRZJXCYTI-DJKKODMXSA-N 370.413 1.534 30 40 FDEB COc1ccc(S(=O)(=O)N=C2NCN(C3CCCCCC3)CN2)cc1 40387119 FIFXRSCBLVRHOJ-UHFFFAOYSA-N 366.487 1.873 30 40 FDEB N#Cc1cccc(N[C@@H]2CO[C@]3(CCCN(C(=O)c4ccno4)C3)C2)n1 96223062 BGENKMMVJJWTRE-KBXCAEBGSA-N 353.382 1.817 30 40 FDEB CC(C)(C)C[C@H](NC(=O)Cn1c(=O)[nH]cc(C#N)c1=O)c1ccc(F)cc1 592354964 JOYJTYKPTLNTMH-HNNXBMFYSA-N 372.400 1.841 30 40 FDEB CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C\c1ccc(O)c([N+](=O)[O-])c1)N2 105628150 IBQFXVFGSLSDFS-JXMROGBWSA-N 372.337 1.220 30 40 FDEB COc1ccc(N2/C(=N\C(C)=O)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1 101312753 WTTWSNJTLGTVOM-UIUQPETLSA-N 370.452 1.325 30 40 FDEB C=CCn1cnnc1SCCN1C(=O)c2ccccc2S1(=O)=O 9050816 CZVFAKBFZRQXLV-UHFFFAOYSA-N 350.425 1.401 30 40 FDEB COCCCNC(=S)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 13638272 GTRJNBJPGSCFLR-UHFFFAOYSA-N 370.500 1.480 30 40 FDEB N#CC(C#N)=c1s/c(=C/c2ccc(F)cc2)c(=O)n1C[C@@H]1CCCO1 96297677 YLBRZAWFJLWVKE-MDNIKOHYSA-N 355.394 1.255 30 40 FDEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1)C1CC1 15894452 IOHMKOAQXSLQSY-OFXSGMSSSA-N 368.455 1.833 30 40 FDEB N#Cc1nccnc1O[C@H]1CCN(C(=O)c2cccc3c2OCCO3)C1 225802778 VTZVJKUFXZYNQG-LBPRGKRZSA-N 352.350 1.413 30 40 FDEB N#Cc1ccc(COC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(F)c1 11540138 MIBBZKNSFZUSBF-UHFFFAOYSA-N 374.349 1.585 30 40 FDEB COc1nc(OC)nc(N2CCC[C@@H](COc3cc(C#N)ccn3)C2)n1 1889128333 BKHNDNDNDOEHEG-CYBMUJFWSA-N 356.386 1.451 30 40 FDEB C=CCNC(=S)N1CCNC(=O)[C@@H]1CC(=O)Nc1cccc(Cl)c1 10434148 QBBHVEMOHMCKOC-ZDUSSCGKSA-N 366.874 1.530 30 40 FDEB C[C@@H](CC(=O)NS(=O)(=O)c1ccc(C#N)cc1)NC(=O)c1ccccc1 42303451 NJCGBDCXIHOFFU-ZDUSSCGKSA-N 371.418 1.572 30 40 FDEB Cn1c(=O)c2c(nc(N/N=C\c3cccc4ccccc34)n2C)n(C)c1=O 8615134 RRNATOQRVYUMHD-JAIQZWGSSA-N 362.393 1.570 30 40 FDEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C 101312120 PBSABUCYRCLYLU-PUSDIMDNSA-N 354.453 1.243 30 40 FDEB CCN1/C(=N\C(=O)Cc2ccc(OC)cc2)S[C@H]2CS(=O)(=O)C[C@H]21 101314859 JBPQTUDIOSAGEF-OVZRNVPMSA-N 368.480 1.355 30 40 FDEB Cn1c(NC[C@@H](c2ccco2)N2CCCCC2)c(C#N)c(=O)n(C)c1=O 12615355 DCYDFIKZXOOILQ-AWEZNQCLSA-N 357.414 1.188 30 40 FDEB O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1OS(=O)(=O)c1ccccc1[N+](=O)[O-] 4113908 USLBQJSABIJWDJ-FQPOAREZSA-N 364.335 1.022 30 40 FDEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1)C1CC1 5265597 MHGVJSIPDOXMGH-HJPHCXOUSA-N 350.465 1.694 30 40 FDEB N#CC1(NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CCCCC1 7986676 LCCHBVHNZQQGBY-UHFFFAOYSA-N 356.338 1.533 30 40 FDEB COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OC(C)=O 409403303 IAMNNXVYBAUQNX-GVAFMPQTSA-N 354.362 1.762 30 40 FDEB N#CC1(CC(=O)Nc2nc(-c3c[nH]c(C(N)=O)c3)cs2)CCOCC1 597094811 SFUONMYDSLVHDZ-UHFFFAOYSA-N 359.411 1.886 30 40 FDEB COc1cc(/C=C2\S/C(=N/C(C)=O)NC2=O)cc(OC)c1OC(C)=O 5457856 OJHCFFNPLXDLQY-QPEQYQDCSA-N 364.379 1.736 30 40 FDEB C=CCNC(=O)CN1CCC(NS(=O)(=O)c2ccc(Cl)cc2)CC1 58316388 BYDVEFQBQRFLMK-UHFFFAOYSA-N 371.890 1.385 30 40 FDEB C=C1CC[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@]2(C)[C@@H]1C/C=C1\C(=O)OC[C@@H]1O 107621887 BOJKULTULYSRAS-FSQSIUPOSA-N 350.455 1.963 30 40 FDEB biogenic,in-vitro N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1[C@H]1C[C@H]2CC[C@H]1C2 101309726 INKMQMNENJIZJV-QRJDUHIGSA-N 353.469 1.186 30 40 FDEB O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1OS(=O)(=O)c1ccccc1[N+](=O)[O-] 4113907 USLBQJSABIJWDJ-KGOITJQVSA-N 364.335 1.022 30 40 FDEB COC(=O)[C@H]1CN(C(=O)COc2ccc(C#N)cc2)c2ccccc2O1 9653662 WTKBGTMSQZDTKZ-QGZVFWFLSA-N 352.346 1.904 30 40 FDEB CN1CCN(C(=O)[C@H]2CC23CCN(C(=O)C2(C#N)CCCCC2)CC3)CC1 95992856 VTSUWNLRBLSRJW-QGZVFWFLSA-N 372.513 1.863 30 40 FDEB Cc1nn(C)c(C)c1CCC(=O)N1CCN(c2cc(C#N)ccn2)CC1 31603828 YNOWFQMNICUGEM-UHFFFAOYSA-N 352.442 1.585 30 40 FDEB O=C1CS/C(=N\N=C2\NC(=O)[C@H](CC(=O)c3ccc(F)cc3)S2)N1 12583206 UVRJSFLVZGVBCQ-JTQLQIEISA-N 366.399 1.120 30 40 FDEB N#Cc1nccnc1O[C@H]1CCN(C(=O)NCc2ccc3c(c2)OCO3)C1 225804086 LPEKPOQNHSAKLH-ZDUSSCGKSA-N 367.365 1.440 30 40 FDEB CC(C)[C@@H]1CC[C@@H](C)[C@@H](OC(=O)C[n+]2cccc(C(=O)NCCO)c2)C1 4065079 HBWIASDDPUEFOV-NUJGCVRESA-O 363.478 1.700 30 40 FDEB C=CCNC(=O)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(C4CCCC4)n3)CO[C@H]12 8297345 FDICGESPRXCSRP-MWDXBVQZSA-N 373.457 1.566 30 40 FDEB biogenic,in-vitro N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 101300545 NEIDVMYZTQKEHG-LWPKIGSASA-N 353.400 1.341 30 40 FDEB NS(=O)(=O)c1cccc(N/C(S)=N\Cc2ccc3c(c2)OCO3)c1 13598283 DKYWNOCPDXGMIP-UHFFFAOYSA-N 365.436 1.961 30 40 FDEB COc1ccc(C)cc1N1/C(=N/C(C)=O)S[C@@H]2CS(=O)(=O)C[C@H]21 5488433 FYIACTOMVWBYFA-NEXNNHMCSA-N 354.453 1.625 30 40 FDEB C[C@@H](OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)Nc1ccc(C#N)cc1 7250506 NMRZUKWHJFJOAV-GFCCVEGCSA-N 362.349 1.718 30 40 FDEB CC(C)[C@@](C)(C#N)NC(=O)CSc1n[nH]c(=O)n1Cc1ccccc1 8735390 NTTRYVUTGXUOGA-QGZVFWFLSA-N 359.455 1.766 30 40 FDEB NS(=O)(=O)c1ccc(N/N=C/c2ccc3c(c2)OCO3)c([N+](=O)[O-])c1 9137474 DOTLGZABYYOANA-FRKPEAEDSA-N 364.339 1.417 30 40 FDEB COC(=O)COc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc1 409178328 GOJCQLFFFJLAHD-XRDNIAGSSA-N 368.389 1.770 30 40 FDEB C[C@@](C#N)(NC(=O)CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O)C1CC1 5680166 HQAHHXWJZRJPJD-ZWKOTPCHSA-N 372.450 1.640 30 40 FDEB COc1ccc([C@H]2C(C(=O)C3CC3)=C(O)C(=O)N2CCCO)cc1OC 16839841 RRZHEUBUSRZTQL-INIZCTEOSA-N 361.394 1.761 30 40 FDEB N#Cc1cc([N+](=O)[O-])cnc1N1CCC(C(=O)NC[C@H]2CCCO2)CC1 32829836 WZBMQBFNYZDUEY-OAHLLOKOSA-N 359.386 1.373 30 40 FDEB O=C(O)C[C@H]1C[C@@H](O)CC/C1=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 104226217 ZJMDADJFELHGPA-MYRBKQMUSA-N 352.303 1.907 30 40 FDEB COc1ccccc1N1/C(=N/C(=O)CC#N)S[C@@H]2CS(=O)(=O)C[C@@H]21 5322878 IRLUFYKFCQQDHY-KQDATDAWSA-N 365.436 1.210 30 40 FDEB C=CCNC(=S)NN1C(=O)N[C@@](C)(c2ccc(OC(F)F)cc2)C1=O 16308479 GUVSKUHZBAXIQG-HNNXBMFYSA-N 370.381 1.620 30 40 FDEB COc1ccc(OC)c(S(=O)(=O)N/N=C(/C)c2c(O)cccc2O)c1 17075209 BYIYPXCFFUUDHQ-YVLHZVERSA-N 366.395 1.818 30 40 FDEB C=C(C)COc1ccc2c(C)c(CC(=O)NC[C@H](O)CO)c(=O)oc2c1 8764348 KLTFQUBWYOZLID-ZDUSSCGKSA-N 361.394 1.068 30 40 FDEB biogenic N#CC1(NC(=O)CSc2n[nH]c(=O)n2C[C@@H]2CCCO2)CCCCC1 7350467 PJYORMDONFSSAM-LBPRGKRZSA-N 365.459 1.185 30 40 FDEB CC(=O)C1=CN2[C@@H](C=C1)C(C#N)(C#N)[C@@H](c1cccc(F)c1)[C@@H]2C(N)=O 5631623 QHPUWVGXQCSKKA-YESZJQIVSA-N 350.353 1.524 30 40 FDEB C=CCc1cc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(OC)c1OC 8109944 UUKNSAWIKWSYRJ-VOTSOKGWSA-N 359.338 1.888 30 40 FDEB C=C1CC[C@H]2[C@](C)(CO)[C@@H](O)CC[C@]2(C)[C@H]1C/C=C1/C(=O)OC[C@H]1O 4349845 BOJKULTULYSRAS-AKEXUFISSA-N 350.455 1.963 30 40 FDEB N#Cc1ccc(N2CCCN(c3ncc(Br)cn3)CC2)nn1 2298031814 YPAIABUJQXIVEZ-UHFFFAOYSA-N 360.219 1.617 30 40 FDEB N#Cc1ccc(S(=O)(=O)N2CCC(c3nnc4n3CCC4)CC2)cc1 40149768 ONDIXBRQSBYLEY-UHFFFAOYSA-N 357.439 1.664 30 40 FDEB CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(CC#N)cc2)Oc2ccccc21 20452611 OYVWBSMOULCERA-QGZVFWFLSA-N 371.418 1.918 30 40 FDEB COC(=O)C[C@@H]1S/C(=N/N=C/c2ccc(OC)c(OC)c2)NC1=O 6457902 QIZPQAYHSCMFKF-WIJRQFRKSA-N 351.384 1.188 30 40 FDEB O=C(C[C@H]1S/C(=N\C[C@H]2CCCO2)NC1=O)Nc1ccc(F)cc1 6671669 SHWVWQOUYILBDO-CHWSQXEVSA-N 351.403 1.921 30 40 FDEB Cc1cccc(C)c1N1/C(=N\C(=O)CC#N)S[C@H]2CS(=O)(=O)C[C@@H]21 101309950 NYXWKZYTPJRPOP-UZXCTNKVSA-N 363.464 1.819 30 40 FDEB CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2 101309810 UXGPHGGQEIQWBL-RCOPKNCUSA-N 356.513 1.928 30 40 FDEB CC(=O)NCc1ccc(S(=O)(=O)/N=C(\O)c2ccc3c(c2)CCO3)cc1 48491992 HPITVRONOIKZAI-UHFFFAOYSA-N 374.418 1.951 30 40 FDEB C=CCNC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20461558 NPSSGGNIANGCIO-KRWDZBQOSA-N 350.484 1.963 30 40 FDEB COCc1cc(C)n(CC(=O)Nc2ccc([N+](=O)[O-])cc2O)c(=O)c1C#N 409412465 MPIKHLUBFDTKTB-UHFFFAOYSA-N 372.337 1.427 30 40 FDEB N#Cc1nccnc1O[C@@H]1CCCN(C(=O)c2noc3c2CCCC3)C1 225485874 LVGULYFSFCUWHL-GFCCVEGCSA-N 353.382 1.899 30 40 FDEB Cc1nnc(SCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)n(N)c1=O 32910296 FOMKBHMBPSQYHR-DHDCSXOGSA-N 371.466 1.633 30 40 FDEB