smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1cc(-c2n[nH]c(=S)n2/N=C/c2ccc(O)c(O)c2)cc(OC)c1OC 5795164 BYONSXOKVNWUAS-DJKKODMXSA-N 402.432 2.927 30 50 HFEA N#Cc1ccc(Sc2nc(=NCC3CC3)nc(Sc3ccc(C#N)cn3)[nH]2)nc1 1875391153 ODGKIYOKHIHHHU-UHFFFAOYSA-N 418.511 2.951 30 50 HFEA CC/N=C(/NCCN1CCC(OC)CC1)[C@H](C#N)C(=O)Nc1ccccc1Cl 225507595 RAPCOLFDGZWBIB-INIZCTEOSA-N 405.930 2.537 30 50 HFEA Cc1ccc(CN2CCN(Cc3ccc(C#CC(C)(C)O)s3)C[C@@H]2CCO)o1 19840347 OABCXAVSLGYJIP-SFHVURJKSA-N 402.560 2.841 30 50 HFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(O)c1 100102329 OHQIKLCLEHMPDA-HXUWFJFHSA-N 401.459 2.948 30 50 HFEA C=CCn1c(SCC(=O)N2CCOCC2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 1100415 RCJPRYLTRUYMMI-CYBMUJFWSA-N 419.572 2.720 30 50 HFEA C#CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)O)cc2)C1=O 2989094 HCLXWQCYMNTYSM-LFIBNONCSA-N 424.796 2.717 30 50 HFEA C=C(C)Cn1c(COc2cc(C)ccc2C)nnc1N1CC[C@@H](N2CCOCC2)C1 252500237 SPWIIIULTIKITR-HXUWFJFHSA-N 411.550 2.961 30 50 HFEA C=CCOc1cc(Cl)c(CN2CCC[C@H](C(=O)N3CCOCC3)C2)cc1OC 820491548 HHGBMXMNJMTJTF-INIZCTEOSA-N 408.926 2.984 30 50 HFEA C=CCn1c(SCC(=O)NCc2cccnc2)nc2sc3c(c2c1=O)CCC3 710356 KBUNBWWYPWJWSD-UHFFFAOYSA-N 412.540 2.936 30 50 HFEA O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccccc1I)[C@H]1C=C[C@H]2CC1 100182537 GVEOHOQTPSOLTP-YFCUTBAOSA-N 406.223 2.822 30 50 HFEA CCN1CCC(N(CCc2ccccn2)C(=O)c2ccc(C#CC(C)(C)O)o2)CC1 1506417156 OGQZHWIXMSAWOB-UHFFFAOYSA-N 409.530 2.966 30 50 HFEA O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccs1)c1cccs1 19343072 DEPAFBLZSXCYRS-INIZCTEOSA-N 404.513 2.720 30 50 HFEA CCOc1cc(/C(O)=N/CC(C)(C)OCCO)ccc1OCC(=O)N1CCCCC1 328596486 VQIIMIONBJDVIW-UHFFFAOYSA-N 422.522 2.569 30 50 HFEA O=C(N=C1C=CC(=C(O)NCc2ccc(Cl)cc2)C=C1)N[C@H]1CCS(=O)(=O)C1 334158260 BVCYAUQKJXCTMJ-KRWDZBQOSA-N 421.906 2.663 30 50 HFEA C#CCNC(=O)c1cccc(-c2noc([C@@H]3CC(=O)N(C)[C@@H]3c3ccc(F)cc3)n2)c1 770867140 YVZZNUXMOUMKEM-UYAOXDASSA-N 418.428 2.926 30 50 HFEA CC1(C)CC(=O)C=C(C(=O)N2CCc3ccc(NC(=O)c4ccccn4)cc3C2)O1 11932890 OYGRIIQRWIFIDT-UHFFFAOYSA-N 405.454 2.871 30 50 HFEA C=CCOCCCNC(=O)N1CCOC[C@H]1c1c(C)nn(CC(F)(F)F)c1C 952893400 LPSQIDXWACWYKF-HNNXBMFYSA-N 404.433 2.738 30 50 HFEA C[C@@H](c1cccc(C#N)c1)N1CCN(C(=O)c2ccc3c(c2)NC(=O)[C@H](C)N3C)CC1 2325734851 BMYLWYINGXCPDY-IRXDYDNUSA-N 417.513 2.854 30 50 HFEA C#CCn1c(=O)c(CNCC2(N3CCOCC3)CCCCC2)cc2ccc(OC)cc21 23340511 JNURLOXPEKCIAK-UHFFFAOYSA-N 423.557 2.768 30 50 HFEA C=CCN1C(=O)[C@]2(N[C@H](CC(C)C)[C@H]3C(=O)N(CCCC)C(=O)[C@@H]32)c2ccccc21 245238003 CCPFXTOFIDHMBG-JSAFQYNZSA-N 409.530 2.834 30 50 HFEA Cc1cc(O)n2nc(CNC(=O)c3cccc(COc4cccc(C#N)c4)c3)nc2n1 1875262576 NBSXBZHTLMQGOE-UHFFFAOYSA-N 414.425 2.519 30 50 HFEA C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3ccncc3)ccc2O1 13067923 ZVFCGOCBHFSXBO-YCRPNKLZSA-N 421.497 2.935 30 50 HFEA CC1=CC(C)(C)N2C(=O)[C@]3(N=C(N)N/C(=N/c4ccccc4)N3)c3cc(C)cc1c32 19323388 TXAFNRORXUSFMX-QHCPKHFHSA-N 400.486 2.885 30 50 HFEA CCOC(=O)CSc1nnc(CN2C[C@H](C)/C(=N\O)C[C@H]2C)n1-c1ccccc1 245257232 XIOXNIZVZXFDPJ-SSTCRUARSA-N 417.535 2.983 30 50 HFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccn2)cc1 13553033 OEXNFBWPKMNNTN-FQEVSTJZSA-N 418.453 2.955 30 50 HFEA C#CCCN(C)CC(=O)N1CC[C@](c2nc(-c3ccccc3)no2)(C(F)(F)F)C1 952893402 LRHDNNUVHSQJRG-IBGZPJMESA-N 406.408 2.724 30 50 HFEA CC(C)c1cc(C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3C)c2)cc(O)n1 222135136 BGMDOYAPEJXCAN-PTGBLXJZSA-N 416.503 2.976 30 50 HFEA C[C@H](c1cccc(C#N)c1)N1CCN(C(=O)c2ccc3c(c2)NC(=O)[C@@H](C)N3C)CC1 2325734850 BMYLWYINGXCPDY-IAGOWNOFSA-N 417.513 2.854 30 50 HFEA CC(=O)Nc1ccc([C@H](O)/C(=N\N(C)C)c2nc3ccc(Cl)cc3[nH]c2=O)cc1 5398722 RQNXHMRRCZNPME-CXTZRUPXSA-N 413.865 2.534 30 50 HFEA C=C(C)CN(CC)Cc1cccc(OC[C@@H](O)CN2CCC(C(=O)OC)CC2)c1 15078543 QDMZEZYJYRFQAQ-NRFANRHFSA-N 404.551 2.709 30 50 HFEA C=CCN1C[C@@H](C(=O)N2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)CC1=O 11816843 WKNBYBPFYVQYKA-KRWDZBQOSA-N 424.463 2.884 30 50 HFEA O=C(c1cnn2c1C[C@H](C/N=C(/O)c1cccc(Cl)c1)CC2)N1CCOCC1 328606626 SEJGLTJIBHGEFY-CQSZACIVSA-N 402.882 2.576 30 50 HFEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)cc1 33834345 IBZZJWFXJTYKFS-LLSQANQASA-N 413.470 2.958 30 50 HFEA COc1ccc(CC(=O)O/N=C(\N)c2ccc(I)cc2)cc1 18173000 HSXZMHWWUFSVST-UHFFFAOYSA-N 410.211 2.706 30 50 HFEA N=C(N/N=C/c1cccs1)S[C@@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O 100331565 WVZIEZPMQHHEDM-AGZSBTIMSA-N 403.445 2.580 30 50 HFEA CO[C@@H](C(=O)NS(=O)(=O)c1cc(Br)cc(C#N)c1)c1ccccc1 754772951 MWDQONARSAYIOE-OAHLLOKOSA-N 409.261 2.513 30 50 HFEA N#CCCC1(CCC#N)S(=O)(=O)CC(c2ccc(Cl)cc2)CS1(=O)=O 4530328 DLRARBSAUYISHR-UHFFFAOYSA-N 400.909 2.571 30 50 HFEA CCN(CC)S(=O)(=O)c1cccc(C(=O)N2CCC[C@]3(CCCCO3)[C@@H]2C#N)c1 328594386 GXRJYCHAIPRTBM-PZJWPPBQSA-N 419.547 2.785 30 50 HFEA C=CCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1cc2c(cc1Br)OCO2 2059237 CBAFGDYYFZOQOS-HNNXBMFYSA-N 409.236 2.877 30 50 HFEA C=CCOc1ccccc1C=c1sc2nc(-c3ccccc3OC(C)=O)nn2c1=O 254627945 DVDHVIFLYXLILK-UHFFFAOYSA-N 419.462 2.856 30 50 HFEA N#Cc1c(NS(=O)(=O)c2ccc(OCC(F)(F)F)cc2)nc2n1CCS2 328593985 GFBABOOIPXTOTP-UHFFFAOYSA-N 404.395 2.602 30 50 HFEA CCOC(=O)[C@@H]1CCCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@]45O[C@@H]5[C@@H]32)C1 252346972 NNDFFLFUGPXXIM-WJMGVMMSSA-N 405.535 2.787 30 50 HFEA biogenic COc1cc(C=Nc2c(C#N)nc(O)n(-c3ccccc3)c2=N)cc(OC)c1OC 253498051 KEUQRNZAEMPQJB-UHFFFAOYSA-N 405.414 2.705 30 50 HFEA C#Cc1cccc(C(=O)N2CCC(Oc3cccc(C(=O)N4CCOCC4)c3)CC2)c1 11873023 AONAXDLBMNDKAD-UHFFFAOYSA-N 418.493 2.824 30 50 HFEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccco1)c1cccs1 19883936 RBTQMDDTIXIYNE-QGZVFWFLSA-N 402.472 2.642 30 50 HFEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](NCc1ccc(C)o1)C2 14533763 CFOCITCMHBZVFG-MRXNPFEDSA-N 400.548 2.807 30 50 HFEA COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc(Br)c1O 252428464 GLYSNSDSEJUSBR-OHSJQEKOSA-N 417.259 2.550 30 50 HFEA N=C(O)c1cnn2c1C[C@H](C/N=C(/O)c1ccc(N3CCCC3)c([N+](=O)[O-])c1)CC2 328603882 HIMIATPTQJKWGA-CYBMUJFWSA-N 412.450 2.842 30 50 HFEA Cc1ccc(C(=O)Oc2ccccc2/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)cc1 4755518 IYJFYXFNBNETSC-BTZNOAQDSA-N 411.439 2.610 30 50 HFEA O=C1C(=CNCCN2CCN(C(=S)Nc3ccccc3)CC2)C(=O)c2ccccc21 100722233 XYYXMEYWCCJOCW-UHFFFAOYSA-N 420.538 2.554 30 50 HFEA COC(=O)[C@H]1CCC[C@H]1NCC(=O)Nc1c(C#N)c(C)c(C)n1-c1cccc(F)c1 225668805 NEVKYZMZBGFUOI-PKOBYXMFSA-N 412.465 2.975 30 50 HFEA C=CCOc1ccccc1/C=c1\sc2nc(-c3ccccc3OC(C)=O)nn2c1=O 2828828 DVDHVIFLYXLILK-UYRXBGFRSA-N 419.462 2.856 30 50 HFEA C=CCC1(CC=C)CCCN1C(=O)C[C@@H]1C(=O)NCCN1Cc1cccc(OC)c1 11712903 PLFDTQUWGAIIOW-OAQYLSRUSA-N 411.546 2.899 30 50 HFEA CC(C)(C)OC(=O)N1CCN(C(=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1 169747459 MHBAAGYJKTZUKJ-UHFFFAOYSA-N 416.327 2.679 30 50 HFEA in-vitro COCC/N=C(/O)c1c[nH]nc1[C@@H]1CCCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)C1 328602328 BCVRGHDRORVZAJ-CYBMUJFWSA-N 416.438 2.680 30 50 HFEA CN(C)S(=O)(=O)NC[C@@H]1CCCN(Cc2ccccc2C#Cc2ccccc2)C1 11662304 AXDVWRVTTHMILJ-NRFANRHFSA-N 411.571 2.694 30 50 HFEA Cc1ccc(S(=O)(=O)N/N=C/c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1 214108312 JTOBBSYXOGLTMQ-HYARGMPZSA-N 400.309 2.607 30 50 HFEA in-vitro CCCN(CC)C(=O)c1ccc(C(=O)NS(=O)(=O)Nc2ccc(C#N)cc2)cc1 1875343562 NEHJOFSJCRAOBO-UHFFFAOYSA-N 414.487 2.517 30 50 HFEA C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)cc1 1004093 YWRLXZPIGNNJLG-QZTJIDSGSA-N 406.504 2.879 30 50 HFEA C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)cc1 1004095 YWRLXZPIGNNJLG-MSOLQXFVSA-N 406.504 2.879 30 50 HFEA O=C(O)C[C@@H]1S/C(=N/N=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)NC1=O 16115676 FMMVOQOHIRLJRS-VXSOZLBZSA-N 422.806 2.904 30 50 HFEA C=CCN1C(=O)[C@]2(N[C@H](CC(C)C)[C@H]3C(=O)N(CCCC)C(=O)[C@H]32)c2ccccc21 230021654 CCPFXTOFIDHMBG-HMSHQKHKSA-N 409.530 2.834 30 50 HFEA COCc1nc([C@H](Cc2ccccc2)N/C=C2/C(=O)Oc3ccccc3C2=O)n[nH]1 824485484 PTZRGTJYSLTFBO-MOKGIYGOSA-N 404.426 2.510 30 50 HFEA COCc1nc([C@@H](Cc2ccccc2)N/C=C2/C(=O)Oc3ccccc3C2=O)n[nH]1 824485485 PTZRGTJYSLTFBO-NWNNTGRJSA-N 404.426 2.510 30 50 HFEA C#CCCC1(CCC(=O)N2CCC[C@@H](CNS(=O)(=O)c3ccc(C)cc3)C2)N=N1 2325894647 FRRVQAKHCIMWKL-SFHVURJKSA-N 416.547 2.868 30 50 HFEA COc1cccc(NC[C@@H](O)Cn2c3ccccc3n3c(=O)cc(C)c(C#N)c23)c1 2445775 GYDWEODMLVSPJF-QGZVFWFLSA-N 402.454 2.916 30 50 HFEA C#CCCN(C)CC(=O)N1CC[C@@](c2nc(-c3cccc(F)c3)no2)(C(F)(F)F)C1 952893149 LERKWKIWIGXTPC-LJQANCHMSA-N 424.398 2.863 30 50 HFEA CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 3875334 ITRJWOMZKQRYTA-RFZYENFJSA-N 402.487 2.561 30 50 HFEA endogenous,fda COc1cc(C(=O)O/N=C(\N)c2ccc(Br)cc2)cc(OC)c1OC 5077672 JFOXVFUARANBAM-UHFFFAOYSA-N 409.236 2.952 30 50 HFEA C=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)NCc2cccs2)c1=O 14959486 HLZIZDVTXQAWJR-UHFFFAOYSA-N 407.495 2.804 30 50 HFEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(O)c1 20561669 QAMQWUITDSRAEF-WILYLXEWSA-N 413.470 2.958 30 50 HFEA CN1CCN(CC(=O)N(Cc2c(C#N)c3ccccc3n2C)c2ccccc2)CC1 19954362 SRUSFDDXNORYOP-UHFFFAOYSA-N 401.514 2.831 30 50 HFEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1F)c1ccco1 19994593 ITYWUGOJTWAQCJ-IBGZPJMESA-N 414.433 2.719 30 50 HFEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(CCCc2cnc3ncnn3c2)C1 1875243939 FDHBWLATJJXBTE-LJQANCHMSA-N 406.490 2.728 30 50 HFEA C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=O)[C@]1(O)CC[C@@H]2c1ccc(=O)oc1 118932331 TVKPTWJPKVSGJB-AHPKZQJLSA-N 416.514 2.536 30 50 HFEA CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]21C 252488511 ITRJWOMZKQRYTA-HUXFJSSSSA-N 402.487 2.561 30 50 HFEA biogenic CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 253501588 KYJGQLUNABFGGK-SKAZSHMESA-N 416.514 2.519 30 50 HFEA C=C[C@H](O)C(=O)NCc1ccc([C@@H](C)NC(=O)/C=C/c2ccc([N+](=O)[O-])s2)cc1 2325872301 QZKKDNHOECHTDA-PXPBSWCZSA-N 415.471 2.710 30 50 HFEA C=CCc1ccc(OC[C@H](O)CN2CCN(c3ccc(OC)cc3)CC2)c(OC)c1 20109698 FXJNOFYGINADLF-OAQYLSRUSA-N 412.530 2.994 30 50 HFEA O=C(O)C[C@H]1S/C(=N/N=C/c2ccc(OCc3ccccc3F)cc2)NC1=O 4755819 ZZVSDHWNUJUNNN-PPAWOMOGSA-N 401.419 2.801 30 50 HFEA COc1ccc(C(=O)C[C@@]2(O)C(=O)N(CCCC#N)c3ccccc32)cc1[N+](=O)[O-] 2881198 PZXDKOZGHOIXJC-NRFANRHFSA-N 409.398 2.714 30 50 HFEA C=CCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1cc(Br)c(O)c(OC)c1 2059235 RAKKQXOIEKRELQ-AWEZNQCLSA-N 411.252 2.863 30 50 HFEA C=CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc(CC)cc1 15019177 LWGCKCVFGYYLJY-UHFFFAOYSA-N 401.536 2.590 30 50 HFEA C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cccc(C(=O)OC)c3)c2C)C(=O)NC1=S 1175156 JDKSYXFYNBAIJL-LDADJPATSA-N 423.494 2.693 30 50 HFEA COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C)C)c1 19788869 BRNDBUVETYXULA-HXUWFJFHSA-N 410.470 2.844 30 50 HFEA CCN(CC)S(=O)(=O)c1cccc(C(=O)N2CCC[C@@]3(CCCCO3)[C@@H]2C#N)c1 328594385 GXRJYCHAIPRTBM-FPOVZHCZSA-N 419.547 2.785 30 50 HFEA Cc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)o1 19216340 JLJFGBYGZNDXCW-GOSISDBHSA-N 416.499 2.950 30 50 HFEA CCc1ccc(CC(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)cc1 763011189 JBIJEVYCMGCOAY-UHFFFAOYSA-N 407.289 2.931 30 50 HFEA CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 257359370 ZWEFPCOQVDIOJD-FYUCUGLASA-N 418.530 2.598 30 50 HFEA O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc3c(cc1Br)OCO3)[C@H]1C=C[C@H]2C12CC2 245226812 MMEASEIJJOKDPR-PRHFECICSA-N 415.243 2.709 30 50 HFEA C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1 4915324 TVKPTWJPKVSGJB-XHCIOXAKSA-N 416.514 2.536 30 50 HFEA in-vitro CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(O)cc1 20561821 IBZZJWFXJTYKFS-WILYLXEWSA-N 413.470 2.958 30 50 HFEA COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)cc1OCC(N)=O 217922577 DHGFPLHJZKLHKX-CQSZACIVSA-N 423.421 2.869 30 50 HFEA biogenic Cn1cc(C(=N)O)c([C@@H]2CCCN(CC(O)=Nc3nnc(C(C)(C)C)s3)C2)n1 328607899 XGUHYPMLESAPDM-LLVKDONJSA-N 405.528 2.920 30 50 HFEA C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)NCc2ccc3c(c2)OCO3)c1=O 11910430 PNTPWUHRHIFMMN-UHFFFAOYSA-N 423.469 2.538 30 50 HFEA C=CCNC(=O)c1ccccc1NC(=O)c1ccc(N(CC=C)S(C)(=O)=O)cc1 2875842 AGFNJKGKNHMQEG-UHFFFAOYSA-N 413.499 2.807 30 50 HFEA COc1cccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)c1OCc1ccccc1 6674419 AWPCWLKYONXVCG-XYHOIZSOSA-N 413.455 2.670 30 50 HFEA C=CCOc1ccc(/C=c2/sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)cc1 13800037 HHBHVNHQQIAAMK-CPNJWEJPSA-N 419.462 2.856 30 50 HFEA Cc1nnc(NC[C@@H]2CC(=O)N(C)[C@H]2c2cnn(-c3ccc(F)cc3)c2)c(C#N)c1C 328608562 ZPWBEMIQBPCRJV-YCRPNKLZSA-N 419.464 2.921 30 50 HFEA COC(=O)c1c(C(=O)OC)c2cc(C#N)ccn2c1C(=O)c1ccc(OC)c(OC)c1 4542997 LWHWEOBQMFOOEW-UHFFFAOYSA-N 422.393 2.632 30 50 HFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)cc1C 6812880 QCNOSYRQCMYOOZ-FQEVSTJZSA-N 409.486 2.929 30 50 HFEA CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccs1 20219518 YBEONRFVOVUKIF-GOSISDBHSA-N 414.483 2.659 30 50 HFEA CC(C)(O)C#Cc1ccc(CN2CCC(=O)N(CCOc3ccccc3)CC2)cc1 15069363 QNIFMZOBVUDMJD-UHFFFAOYSA-N 406.526 2.922 30 50 HFEA CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]21C 257356810 KLBDEWJNSCEHLH-UEOVJHMJSA-N 418.530 2.598 30 50 HFEA CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc(Cl)c1O 4435027 ROCPNBZZAAHRMU-SEFYAATASA-N 407.850 2.700 30 50 HFEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@H]1c1cccnc1 19880097 JKXINZXPILPICY-HXUWFJFHSA-N 423.469 2.730 30 50 HFEA COc1cc(C#N)ccc1S(=O)(=O)Nc1c(C)cccc1-c1nnnn1[C@@H]1C[C@H]1C 225743964 QIABGCWSKANWFL-CZUORRHYSA-N 424.486 2.911 30 50 HFEA C=CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nncn3n2)cc1 35476268 VOWNASXCPMWDGT-INIZCTEOSA-N 401.430 2.657 30 50 HFEA Cn1c(=O)c2c(nc(N/N=C/c3ccccc3Cl)n2Cc2ccccc2)n(C)c1=O 9327426 KAEWQFRCORDYGU-FSJBWODESA-N 422.876 2.581 30 50 HFEA CCOC(=O)[C@@H]1CCCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@H]4C[C@@H]32)C1 252346955 MRCZGRKLFRRWMY-QFIVQPMUSA-N 405.535 2.789 30 50 HFEA biogenic CC#CCN(Cc1ccco1)C(=O)C1(N2CCN(CC)CC2)Cc2ccccc2C1 20535418 RHBSMHJLSARNQX-UHFFFAOYSA-N 405.542 2.807 30 50 HFEA COc1cccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)c1OCc1ccccc1 4543239 AWPCWLKYONXVCG-BTZNOAQDSA-N 413.455 2.670 30 50 HFEA Cc1ccc(C(=O)Oc2ccccc2/C=N/NC2=NC(=O)[C@H](CC(=O)O)S2)cc1 6798001 IYJFYXFNBNETSC-XYHOIZSOSA-N 411.439 2.610 30 50 HFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)cc2)c(C)c1 18128809 ZQOQMXVNSIPJGA-FQEVSTJZSA-N 410.470 2.849 30 50 HFEA O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccs1)c1ccc(F)cc1 19883616 NTPNAKINWUACBB-SFHVURJKSA-N 416.474 2.798 30 50 HFEA C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)cc1 1004092 YWRLXZPIGNNJLG-ZWKOTPCHSA-N 406.504 2.879 30 50 HFEA C[C@]1(CO)CCCN(c2cc(C#N)c([N+](=O)[O-])c(N3CCC[C@@](C)(CO)C3)c2)C1 301775130 NLFGPYODGIJPEK-LEWJYISDSA-N 402.495 2.664 30 50 HFEA CC(C)(O)C#Cc1cccc(C(=O)NC23C[C@@H]4C[C@H](C2)CC(n2cncn2)(C4)C3)c1 952972973 MPPAHJHFWMMILM-LHHMWQFHSA-N 404.514 2.878 30 50 HFEA O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C/C1=C\c1ccc([N+](=O)[O-])cc1 8642388 SSAMIOWVUGBIJK-KAVGSWPWSA-N 414.395 2.968 30 50 HFEA Cc1ccc(C#N)c(N2CCC(N3C[C@H](COc4ccc(F)cc4)OCC3=O)CC2)n1 1857689590 SYRMJOIUEDVWRS-OAQYLSRUSA-N 424.476 2.676 30 50 HFEA C=CCOc1ccccc1CN1CCN(C2CCN(C(C)C)CC2)[C@@H](CCO)C1 19792780 XDVSTKKWHIZHSZ-QHCPKHFHSA-N 401.595 2.993 30 50 HFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@@H]1c1ccccc1 4755989 OBSCXZVTORAMCU-JENJNIGESA-N 416.502 2.964 30 50 HFEA Cc1nn(CCC(=O)Nc2cccc(C#N)c2)c(C)c1S(=O)(=O)N1CCCCC1 8608086 VMIFXJAPUMDQJP-UHFFFAOYSA-N 415.519 2.575 30 50 HFEA N#Cc1ccc(CN2CCC(N3C[C@@H](COc4ccc(F)cc4)OCC3=O)CC2)cc1 299785654 LBOHLNUQKNZTGH-QHCPKHFHSA-N 423.488 2.968 30 50 HFEA Cc1cc(Br)ccc1OCC(=O)O/N=C(\N)c1cccc([N+](=O)[O-])c1 4845175 CFCXYIZRCOICJF-UHFFFAOYSA-N 408.208 2.908 30 50 HFEA C=CCN(Cc1nc(-c2cc(OC)ccc2OC)oc1C)[C@H]1CCS(=O)(=O)C1 20784284 KWUBJMIPYRUUFC-HNNXBMFYSA-N 406.504 2.842 30 50 HFEA C/C=C/C=C/C(=O)Nc1ccc(C(=O)NS(=O)(=O)Cc2cccc(C#N)c2)cc1 253425969 WVVDXQGBYMHBFS-CRBCFSCISA-N 409.467 2.889 30 50 HFEA C#CCCC1(CCC(=O)NCc2nn(C)c3c2CN(C(=O)OC(C)(C)C)CC3)N=N1 2325894999 KCGPGWLURCEHBA-UHFFFAOYSA-N 414.510 2.685 30 50 HFEA N#CCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)c(Cl)c1 1474818181 RACHRYYDTRFBHJ-UHFFFAOYSA-N 421.881 2.692 30 50 HFEA C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 2179261 OGIPWJJHDGMMNB-UHFFFAOYSA-N 415.515 2.624 30 50 HFEA C=CCN(Cc1nc(-c2ccc(OC)cc2OC)oc1C)[C@@H]1CCS(=O)(=O)C1 19836701 ZPCSVNFXZRPNPH-OAHLLOKOSA-N 406.504 2.842 30 50 HFEA C=CCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC[C@@H](C(=O)OCC)C1 227113255 NSNNEWGERAIJET-CVEARBPZSA-N 408.458 2.746 30 50 HFEA Cc1ccc(C(=O)NC[C@H]2[C@H]3CN(c4ccc(C#N)cn4)C[C@]34CC[C@H]2O4)cc1C 1857734415 RZEMQEWDEJFLJW-FBHSLPMESA-N 402.498 2.984 30 50 HFEA CNC(=O)C[C@H]1S/C(=N/c2ccc(OC)nc2)N(CC2(CC(C)C)CC2)C1=O 1875260932 RQOTUGWHSMDJFN-DPFXTCQJSA-N 404.536 2.984 30 50 HFEA C[C@H](Oc1ccc(Br)cc1)C(=O)O/N=C(\N)c1cccc([N+](=O)[O-])c1 5060002 ACDJRPBTJPQLBR-JTQLQIEISA-N 408.208 2.988 30 50 HFEA C=C(C)COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N1CCC(C(N)=O)CC1 12391919 LNFOOSJHVKTHOI-UHFFFAOYSA-N 412.486 2.713 30 50 HFEA O=C(c1ccco1)N1CCN(C/C(O)=N/c2nnc(Cc3ccccc3)s2)CC1 16552364 JIEGGOICKLSVAI-UHFFFAOYSA-N 411.487 2.768 30 50 HFEA N/N=C(/c1nc2ccc([N+](=O)[O-])cc2nc1O)[C@H](O)c1ccc(Cl)c(Cl)c1 17215440 DEXILZZODLBGCW-VUZLNAKASA-N 408.201 2.947 30 50 HFEA CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1 100873642 LZVNBQQXJXZLHM-UHFFFAOYSA-N 403.954 2.889 30 50 HFEA C[C@H](C(=O)NCC#Cc1cccc(C(F)(F)F)c1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 252457371 DDFILKZRIUBZLV-KBRIMQKVSA-N 404.388 2.513 30 50 HFEA Cc1nc2ncnn2c(C)c1CCC(O)=Nc1ccc(N2C[C@@H](C)O[C@H](C)C2)nc1 328590318 UCCQMLKNCLFFSD-ZIAGYGMSSA-N 409.494 2.971 30 50 HFEA CC(C)(C)OC(=O)N1CCN(c2ccc(C#N)c(Br)c2)C[C@H]1C(=O)O 169725789 RXXMTEDPLMEESI-AWEZNQCLSA-N 410.268 2.831 30 50 HFEA CCOc1ccc(I)cc1[C@H]1NC(=O)NC(C)=C1C(C)=O 5064828 HUQAFEZERHXPMA-CQSZACIVSA-N 400.216 2.907 30 50 HFEA CC(O)=C1C=CC(=NC(=O)c2nn([C@H]3CCS(=O)(=O)C3)c3c2CCCC3)C=C1 334158385 KXLQGBCITROMGK-INIZCTEOSA-N 401.488 2.661 30 50 HFEA Cc1c(S(=O)(=O)N(CCN(C)C)C[C@@H]2CCCO2)sc2ccc(C#N)cc12 952970595 SBRDJEMGARTWSV-INIZCTEOSA-N 407.561 2.813 30 50 HFEA C#CCCC1(CCNC(=O)CCCNS(=O)(=O)c2ccc3c(c2)CCCC3)N=N1 2325893684 RWGSSELFWUCTBK-UHFFFAOYSA-N 416.547 2.706 30 50 HFEA C/C(=N\Nc1nc2c(c(=O)n(C)c(=O)n2C)n1CCc1ccccc1)c1ccccc1 5360723 PCWCVWFEXJELBY-PCLIKHOPSA-N 416.485 2.513 30 50 HFEA C=C(C)[C@@H]1CC=C(CN2CCc3nnc(CNC(=O)c4ccncc4)n3CC2)CC1 12156108 AUDJWZSCLCDHDW-LJQANCHMSA-N 406.534 2.764 30 50 HFEA O=C1N/C(=N/N=C/c2ccccc2)S/C1=C\c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O 3091062 RJIMZKSEDFDDJU-UCSNGJDLSA-N 413.371 2.803 30 50 HFEA C=C(Cl)CSc1nnc(CNC(=O)[C@H]2CCCO2)n1-c1ccc(OC)cc1 15000983 BDBXIXBTDOZZDD-OAHLLOKOSA-N 408.911 2.916 30 50 HFEA CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C 253621898 RZAMUHXEOMZXET-FPRXQYPYSA-N 414.498 2.583 30 50 HFEA Cc1cc(O)ncc1/C(O)=N/C[C@@H]1CC(=O)N(C)[C@H]1c1cnn(Cc2ccccc2)c1 328605284 NDIXTZUWPBDGDS-HTAPYJJXSA-N 419.485 2.865 30 50 HFEA N#CCCS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)CCC#N)cc2)cc1 3129992 ASRMAXBZYLTFLK-UHFFFAOYSA-N 404.469 2.854 30 50 HFEA COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc(Br)c1O 252428465 GLYSNSDSEJUSBR-OQFQAOMFSA-N 417.259 2.550 30 50 HFEA C#CCCC1(CCNC(=O)c2ccc(NS(=O)(=O)C(F)(F)F)c(C)c2)N=N1 2325893645 MTSIJZJDCXDJOL-UHFFFAOYSA-N 402.398 2.952 30 50 HFEA C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(CC)cc3)cc2)C1 4978026 OJTZPOYMASUOPZ-GOSISDBHSA-N 421.497 2.922 30 50 HFEA C/C(=N/N1CCN(C)CC1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O 12342842 UEPZFYVUMGXXSH-KSEXSDGBSA-N 424.452 2.766 30 50 HFEA COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc(Br)c1OC 100182447 WVPXDLOYWIDJSQ-BLGMEHLJSA-N 419.275 2.997 30 50 HFEA C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)OCC)c(OC)c2)C1=O 979914 AJHQSSZGCWVWNH-NTEUORMPSA-N 409.847 2.960 30 50 HFEA COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)CN(C)Cc2ccncc2)C1 1857718853 WJQOLJAYCYSAQE-FQEVSTJZSA-N 408.502 2.711 30 50 HFEA N#Cc1cc2n(n1)CCN(C(=O)[C@@H]1CCCN(c3nc4cc(Cl)ccc4o3)C1)C2 1857731350 QBMILKVVLYAGLJ-CYBMUJFWSA-N 410.865 2.808 30 50 HFEA C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cccc(F)c1 1074434 SNFIYXJIWIBVIT-UHFFFAOYSA-N 415.450 2.857 30 50 HFEA C=CCN(c1ccc(C(=O)Nc2cccc(C(=O)OC)c2C)cc1)S(C)(=O)=O 2876329 NCHBKQXNADDMTK-UHFFFAOYSA-N 402.472 2.986 30 50 HFEA C/C(=N\NC(=N)S[C@@H]1CC(=O)N(c2cccc(C(=O)O)c2)C1=O)c1ccccc1 19535286 ZIRNTOQIADDBKM-LTNVFZTJSA-N 410.455 2.698 30 50 HFEA CC(C)(/C(O)=N/C[C@H]1CCn2ncc(C(=O)N3CCOCC3)c2C1)c1ccccc1 328604113 IOFIANBKOPAOMJ-KRWDZBQOSA-N 410.518 2.852 30 50 HFEA COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2[C@@H](O)C[C@@]3(C)[C@H](CC[C@]34CCC(=O)O4)[C@@H]21 1857666412 ZYDNRZOTRVTMRC-CVRURCLFSA-N 416.514 2.964 30 50 HFEA N#CCCn1cc(C(=O)n2nnc3ccccc32)c(-c2ccc3c(c2)OCCO3)n1 3356873 OTCUQUSFAKGJFD-UHFFFAOYSA-N 400.398 2.668 30 50 HFEA C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(OC)c1O 5061460 PUUROVVBJUWBIB-BOPFTXTBSA-N 408.410 2.804 30 50 HFEA O=C(c1cnn2c1C[C@H](C/N=C(/O)CCc1ccc(F)cc1)CC2)N1CCOCC1 328604661 KSVQBOIFIUTGCP-QGZVFWFLSA-N 414.481 2.646 30 50 HFEA Cc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 19883910 CPUPSYMGCMXZFI-HXUWFJFHSA-N 410.470 2.889 30 50 HFEA O=C(OCCCC[C@H](COC(=O)C(F)(F)F)OC(=O)C(F)(F)F)C(F)(F)F 100694160 MOZCKWDBQSBNOI-ZCFIWIBFSA-N 422.196 2.842 30 50 HFEA C=CCOC(=O)NC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2572684 MPVGCCAXXFLGIU-LJQANCHMSA-N 410.426 2.891 30 50 HFEA biogenic,in-vitro O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccs1)c1cccs1 19343069 DEPAFBLZSXCYRS-MRXNPFEDSA-N 404.513 2.720 30 50 HFEA Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)c1 20167769 WHUNKRYWLYXISO-OAQYLSRUSA-N 421.497 2.609 30 50 HFEA CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@]34O[C@@H]4C[C@@]21C 257357663 PGSDYQPCGSZSKH-WADSUINLSA-N 414.498 2.535 30 50 HFEA COCCn1cc([C@H]2OCC[C@@H]2/C(O)=N/[C@H](C)c2ccc(-n3cncn3)cc2)cn1 328605823 PJEMCVHKWRRIKQ-UIAACRFSSA-N 410.478 2.906 30 50 HFEA CNC(=O)C[C@@H]1S/C(=N/c2ccc3c(c2)OCO3)N(C[C@H]2CCCSC2)C1=O 1875258795 BENLKQFREJBNAS-OXGSMWIGSA-N 421.544 2.626 30 50 HFEA O=C(C[C@@H]1S/C(=N/c2ccccc2)N(C[C@H]2CCOC2)C1=O)NCC(F)(F)F 1875265358 PXZXMFPWFRKGJM-GRPGQYJYSA-N 415.437 2.723 30 50 HFEA O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1cc3c(cc1Br)OCO3)[C@H]1C=C[C@H]2C12CC2 245226811 MMEASEIJJOKDPR-HTKNSJFCSA-N 415.243 2.709 30 50 HFEA COc1ccccc1C/C(N)=N/OC(=O)c1ccc(I)cc1 4905753 NPUDVYYSBXXIMR-UHFFFAOYSA-N 410.211 2.972 30 50 HFEA C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)C(=O)NC1=S 13546410 NNRJKHBBBUXJCX-ZROIWOOFSA-N 413.411 2.676 30 50 HFEA CN(C)S(=O)(=O)c1ccccc1C/N=C(/O)[C@@H]1CCO[C@H](c2ccccc2)O1 328592619 PQTBWEXHOPUGRK-PXNSSMCTSA-N 404.488 2.898 30 50 HFEA CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 1772491612 MRECAIZOMKKXOZ-YXXWAADTSA-N 418.530 2.743 30 50 HFEA C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC 2947780 HKKLNPYKTPZCGQ-LDADJPATSA-N 404.422 2.990 30 50 HFEA Cc1cc(C(F)(F)F)nn1C[C@H](C)C(=O)N1N=C(C(F)F)C[C@@]1(O)C(F)F 6787448 MMRVAUAUIGCWFY-DAZKTRTLSA-N 404.286 2.654 30 50 HFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)cc1Cl 20168767 RTSZJMBFIHOOFD-SFHVURJKSA-N 415.877 2.884 30 50 HFEA CCOC(=O)Cn1c(C)c(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc21 101021510 HNXJPXGNDZCVGD-UJNNJECUSA-N 405.454 2.654 30 50 HFEA C=CCN1C(=O)NC(=O)/C(=C\c2ccccc2OCc2ccc([N+](=O)[O-])cc2)C1=O 1206619 AZHUQYGLXNJYQV-SFQUDFHCSA-N 407.382 2.822 30 50 HFEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)NC[C@H](O)CC)nc2c1=O 72447847 OQLGSSIPFLKSKE-CYBMUJFWSA-N 400.866 2.503 30 50 HFEA CN(C)C(=O)c1c[nH]nc1[C@H]1CCCN(/C(O)=N/CCc2c[nH]c3ccccc23)C1 328602935 DGDINKXDAJMLLC-INIZCTEOSA-N 408.506 2.929 30 50 HFEA COc1ccc(-c2n[nH]cc2/C=N\NS(=O)(=O)c2ccc(C)cc2)cc1OC 12648875 CZMTYMBYVQVNHL-MTJSOVHGSA-N 400.460 2.715 30 50 HFEA CCN1C[C@@]2([N+](=O)[O-])C(=O)c3ccccc3[C@@]([N+](=O)[O-])(C1)[C@H]2CC(=O)c1ccccc1 245235273 ITIAKBGSKJZALU-HJNYFJLDSA-N 423.425 2.595 30 50 HFEA C#CCCC1(CCC(=O)NC[C@@H]2CN(Cc3ccccc3)Cc3nccn3C2)N=N1 2325894985 GRAWODDEGCVCBQ-HXUWFJFHSA-N 404.518 2.987 30 50 HFEA C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)NCc2cccc(C)c2)c1=O 11838384 AITHLRBHOPMRKV-UHFFFAOYSA-N 419.481 2.952 30 50 HFEA C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccccc3CC)cc2)C1 4978269 OSXPFFPYVWOJAG-GOSISDBHSA-N 421.497 2.922 30 50 HFEA C#C[C@@H](COC)NC(=O)Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1 170596943 IMHBTXQBSNGQDB-SFHVURJKSA-N 404.426 2.754 30 50 HFEA CC(C)(C)OC(=O)NCCNC(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1 202020547 KUAMYCUYVYJLSF-UHFFFAOYSA-N 405.304 2.632 30 50 HFEA COc1ccccc1NC(=O)[C@@H]1[C@@H](c2ccccc2)Nc2c(C#N)cnn2[C@]1(C)O 248142810 TVRKPYGXKUYMKK-NNMXDRDESA-N 403.442 2.850 30 50 HFEA O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccnc1)c1ccc2c(c1)OCCO2 703052 IOPVCVGKPQTQJE-OXJNMPFZSA-N 422.437 2.610 30 50 HFEA CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@@H]2c1ccc(OC(F)F)cc1 18153177 VUYBIHFNIYZNAK-CYBMUJFWSA-N 403.385 2.865 30 50 HFEA CC(C)c1ccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 4656101 FFFYLIDSAKFNSD-XQNSMLJCSA-N 410.522 2.719 30 50 HFEA O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)cc1)c1ccco1 17778445 MVOVDXZWJSUNKL-SFHVURJKSA-N 416.861 2.844 30 50 HFEA C#CCCC1(CCNC(=O)[C@@H](NS(=O)(=O)c2ccccc2)c2ccccc2)N=N1 2325893537 CODMYAUPDBLRBX-IBGZPJMESA-N 410.499 2.788 30 50 HFEA CC[C@@H]1OC(=O)C[C@H](O)[C@@H](C)[C@H](O)[C@H](CC)C[C@H](C)C(=O)C=CC(C)=C[C@@H]1CO 2332918097 LKXUGHNADBLQJS-CFWJVTLTSA-N 410.551 2.802 30 50 HFEA COc1ccc(NC[C@@H](O)Cn2c3ccccc3n3c(=O)cc(C)c(C#N)c23)cc1 2380389 SOONLAYAVSRWBV-QGZVFWFLSA-N 402.454 2.916 30 50 HFEA C#CC[C@]1(C(=O)N2CCC[C@@H](CNC(=O)CCC)C2)CCCN1C(=O)OC(C)(C)C 253433173 SUTIIDUIHBEZJS-FDDCHVKYSA-N 419.566 2.934 30 50 HFEA COCCN1CCn2c(nc3cc(N/C=C4/C(=O)Oc5ccccc5C4=O)ccc32)C1 824414742 KYLDNTJQQFXTPQ-GHRIWEEISA-N 418.453 2.596 30 50 HFEA Cc1c(S(=O)(=O)N2CCC3(CC2)CN(C)CCO3)sc2ccc(C#N)cc12 1772809097 MDEDEUDASCAHRJ-UHFFFAOYSA-N 405.545 2.567 30 50 HFEA C=CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]1[C@@H]1CCCN12 248141548 CEBPPLHARXWWJP-UKDJSQQHSA-N 413.477 2.698 30 50 HFEA CCOC(=O)c1cn(CC/N=C(/O)c2ccc(OCC(F)(F)C(F)F)nc2)cn1 328591403 FTMAEDXGGRFGGB-UHFFFAOYSA-N 418.347 2.739 30 50 HFEA CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@H]1c1ccc(F)cc1 19880073 XYUADSXSBHQXPO-LJQANCHMSA-N 412.417 2.694 30 50 HFEA C#CCN(Cc1cccc(OC[C@H](O)CN2CCC(O)CC2)c1)C1CCCCC1 55132283 XCNUGZIIJGCYOP-HSZRJFAPSA-N 400.563 2.651 30 50 HFEA CCN(CC)[C@@H]1CCN(C(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)C1 437184332 BTEBRVWLIGFHAD-QGZVFWFLSA-N 411.506 2.965 30 50 HFEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)NCc3ncc[nH]3)nc2c1=O 72475404 STMHUBBQPNSKBY-UHFFFAOYSA-N 408.849 2.656 30 50 HFEA N=C(N)NS(=O)(=O)c1ccc(N/C=C\C(=O)c2ccc(Cl)c(Cl)c2)cc1 100801451 AWTGKHCTGILXHQ-FPLPWBNLSA-N 413.286 2.974 30 50 HFEA CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@]21C 257358386 TYDJTKYPRTVNEB-BKGHXJBHSA-N 416.514 2.807 30 50 HFEA C=C(C)CN(CC)Cc1cccc(OC[C@H](O)CN2CCC(C(=O)OC)CC2)c1 15078545 QDMZEZYJYRFQAQ-OAQYLSRUSA-N 404.551 2.709 30 50 HFEA COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2[C@@H]1[C@H]1CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]2O 253498830 ZYDNRZOTRVTMRC-HYRNQUJPSA-N 416.514 2.964 30 50 HFEA COc1cccc(NC[C@H](O)Cn2c3ccccc3n3c(=O)cc(C)c(C#N)c23)c1 2445776 GYDWEODMLVSPJF-KRWDZBQOSA-N 402.454 2.916 30 50 HFEA O=C1[C@H]2[C@H](C(=O)N1/N=C/c1ccc(I)cc1)[C@H]1C=C[C@H]2C12CC2 105209626 NJDZIZYSGJRXKN-LPDTVVLISA-N 418.234 2.822 30 50 HFEA O=C(CCc1ccccc1)N1CCC(/C(O)=N/[C@H](CO)CN2CCCCC2)CC1 328591687 OTSIIOGOSUYWQN-NRFANRHFSA-N 401.551 2.661 30 50 HFEA COCCn1cc([C@H]2OCC[C@@H]2/C(O)=N/[C@@H](C)c2ccc3c(c2)CC(=O)N3C)cn1 328607966 XUGHHJNVRTUEEH-DHUIEDIVSA-N 412.490 2.844 30 50 HFEA C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)C1=O 11972157 XTGHLRHMUOREAD-QFIPXVFZSA-N 413.474 2.544 30 50 HFEA CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@]34O[C@H]4C[C@]21C 257357660 PGSDYQPCGSZSKH-KJWBJHOGSA-N 414.498 2.535 30 50 HFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@H]1c1cccs1 2677433 ZGHUOKJMCCMMPR-HKBKRHGFSA-N 412.492 2.619 30 50 HFEA Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)c1 20167894 KVDMVXAGUBZUJJ-NRFANRHFSA-N 421.497 2.609 30 50 HFEA Cc1ccc(C(=O)Oc2cccc(/C=N/NC3=NC(=O)[C@H](CC(=O)O)S3)c2)cc1 6797999 XNJQMFKKNPLDRA-XYHOIZSOSA-N 411.439 2.610 30 50 HFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(N(C)C)cc2)cc1 19928131 HOTSLVBZKXHZKS-OAQYLSRUSA-N 423.513 2.901 30 50 HFEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COS(C)(=O)=O 1772492839 QZVWLKDDMXSPIK-YWJLGXAASA-N 424.559 2.795 30 50 HFEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)cc1 6812961 JIHZHXAXGMNUNS-NRFANRHFSA-N 421.497 2.691 30 50 HFEA O=C(NC[C@H]1CCCO1)C1CCN(C2CCN(CC#Cc3ccccc3)CC2)CC1 12465238 GSCUAHCTOKBHIY-XMMPIXPASA-N 409.574 2.510 30 50 HFEA CCc1ccc(S(=O)(=O)N/N=C\c2c[nH]nc2-c2ccc(OC)c(OC)c2)cc1 17089879 ZRVAOPJDFDLZEX-XKZIYDEJSA-N 414.487 2.969 30 50 HFEA C#CCCC1(CCC(=O)Nc2ccc3c(ccn3CC(=O)N3CCOCC3)c2)N=N1 2325894610 CCPXDSPVYGFCLP-UHFFFAOYSA-N 407.474 2.794 30 50 HFEA C=CCn1c(SCC(=O)N2CCC(C(=O)OC)CC2)nnc1-c1ccccc1 4285492 XZKZBFKEIFUKBV-UHFFFAOYSA-N 400.504 2.635 30 50 HFEA CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C 257359373 ZWEFPCOQVDIOJD-VODPLZBLSA-N 418.530 2.598 30 50 HFEA C=CCOc1c(Br)cc(/C=C2/NC(=S)N(C(C)=O)C2=O)cc1OC 4844855 MRXTXTJTZGKMAV-KPKJPENVSA-N 411.277 2.627 30 50 HFEA C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@@H](OC(=O)/C(=C/COC(C)=O)CO)[C@@H]12 1772820303 CUJJANFZVGSCSV-DJLDQGECSA-N 404.459 2.554 30 50 HFEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)CN(C)Cc2ccncc2)C1 1857718854 WJQOLJAYCYSAQE-HXUWFJFHSA-N 408.502 2.711 30 50 HFEA CNC(=O)C[C@@H]1S/C(=N/c2ccc(OC)nc2)N(CC2(CC(C)C)CC2)C1=O 1875260931 RQOTUGWHSMDJFN-AZCDHQAESA-N 404.536 2.984 30 50 HFEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N[C@@H](C)COC)nc2c1=O 72438634 XWTRGDSAYQPNNP-ZDUSSCGKSA-N 400.866 2.767 30 50 HFEA C=CCN1C(=O)[C@@H](CC(=O)NCCCN(C)C)S/C1=N\c1ccc(C)cc1C 1875260311 GPVAWDZUKOYJSC-GLEDVZQVSA-N 402.564 2.879 30 50 HFEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCc1ccc(C)c(F)c1)C2 14743474 MIWDRFSGOXYPCK-SFHVURJKSA-N 412.509 2.636 30 50 HFEA C=C1C(=O)O[C@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)C[C@H](OC(=O)/C(C)=C/CO)[C@H]12 1772820317 FOCCASNSHDSZLN-VIBBZOJHSA-N 404.459 2.553 30 50 HFEA N#Cc1ccc(=NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)[nH]c1N 2325850963 LZPAXMNRESSADD-MRXNPFEDSA-N 419.938 2.656 30 50 HFEA O=S(=O)(/N=C(\c1ccccc1)N1CCOCC1)c1ccc(Br)cc1 18082764 PJRMJQWJAYKJLC-HTXNQAPBSA-N 409.305 2.917 30 50 HFEA C=C(C)COc1ccc([C@@H](CC(=O)OC)c2c(O)ncc(C(=O)OC)c2O)cc1 253623633 CFLCXMWLSGNDMM-OAHLLOKOSA-N 401.415 2.929 30 50 HFEA biogenic C=CCOc1ccc(/C=C/C(=O)NCc2cccc(N3CCOCC3)n2)cc1OC 773321007 HBFFVKWEPDZBOM-CSKARUKUSA-N 409.486 2.821 30 50 HFEA Cc1c(C#N)c(NC(=O)CN2CCN(c3cccc(O)n3)CC2)n(C2CCCC2)c1C 2325824682 MFQNTXFYWMVIFU-UHFFFAOYSA-N 422.533 2.953 30 50 HFEA O=C(O)C[C@H]1S/C(=N/N=C/c2ccccc2OCc2ccc(F)cc2)NC1=O 4802151 FXSHBZQVSQJMIC-PPAWOMOGSA-N 401.419 2.801 30 50 HFEA N#Cc1c(F)cccc1-n1ccc(=NC(=O)NCCc2ccn(C3CCCC3)n2)[nH]1 2325852586 LPSHFJYTXIDFNN-UHFFFAOYSA-N 407.453 2.981 30 50 HFEA C=CCNC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccc(C)cc1 2064748 RQYWMIBNXNFUSH-UHFFFAOYSA-N 404.488 2.510 30 50 HFEA CN(C)c1ccc(/C=N/N=C2/S[C@H](CC(=O)O)C(=O)N2c2ccc(O)cc2)cc1 4140264 IMDXISWNILORIK-YQNHELEFSA-N 412.471 2.771 30 50 HFEA C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(CC)cc3)cc2)C1 4978028 OJTZPOYMASUOPZ-SFHVURJKSA-N 421.497 2.922 30 50 HFEA Cc1ccc(S(=O)(=O)NC[C@H](c2ccccc2)N2CCN(CCC#N)CC2)cc1 19771171 VTWWIGDPWGVFRD-JOCHJYFZSA-N 412.559 2.546 30 50 HFEA Cc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 19883908 CPUPSYMGCMXZFI-FQEVSTJZSA-N 410.470 2.889 30 50 HFEA CN(C)Cc1ccc(C(=O)N2CCCN(C(=O)C3(c4cccc(C#N)c4)CC3)CC2)o1 2325827587 KSVTVDGDTRCVMX-UHFFFAOYSA-N 420.513 2.619 30 50 HFEA C=CCOc1ccc(/C=C2\C(=O)N(CCOC)C(C)=C2C(=O)OCC)cc1OC 14010046 MGGYZTZHJOPMPT-LGMDPLHJSA-N 401.459 2.969 30 50 HFEA O=C(N[C@H]1CCCN(O)C1=O)c1cc(-c2ccco2)n(-c2ccc(Cl)cc2)n1 816754534 GYMGFQSKTIOECW-AWEZNQCLSA-N 400.822 2.896 30 50 HFEA C#CCCC1(CCNC(=O)[C@@H]2CC(=O)N(CCOc3ccccc3Cl)C2)N=N1 2325893644 MOFISTREUXLCAZ-OAHLLOKOSA-N 402.882 2.649 30 50 HFEA C#CCCC1(CCC(=O)NS(=O)(=O)c2ccc(OC[C@H]3CCCO3)cc2C)N=N1 2325901081 SXDIBMOYAJVGMG-QGZVFWFLSA-N 419.503 2.713 30 50 HFEA Cc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(C)cc2)cc1 5054216 DNLFRPUYCALQHL-ZMOGYAJESA-N 416.485 2.545 30 50 HFEA Cc1cc(=O)nc(N/C(=N\C(=O)c2ccccc2)Nc2ccc3c(c2)OCCO3)[nH]1 13757899 WSVZRDMDNZXBCL-UHFFFAOYSA-N 405.414 2.570 30 50 HFEA CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 1132874 DXXQZDJZMVLUTI-NRFANRHFSA-N 424.497 2.878 30 50 HFEA CN(C)c1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1Br 245226703 IVBZAGPXOHXALC-REWGHKQUSA-N 414.303 2.902 30 50 HFEA N#Cc1ccc(S(=O)(=O)NC(=O)[C@H]2CCCN2C(=O)C2CCCCC2)cc1Cl 2325722798 WXTUNIPHEZJCSK-QGZVFWFLSA-N 423.922 2.588 30 50 HFEA COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Cl)c1 8215763 NVCZZJMIHLQRKS-INIZCTEOSA-N 414.889 2.939 30 50 HFEA N#Cc1cc2c(nc1SC[C@H](O)CS(=O)(=O)Cc1ccccc1)CCCC2 911448 JYUZEZGEGIZZEK-SFHVURJKSA-N 402.541 2.900 30 50 HFEA CCN1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2ccc(C#N)cc2F)CC1 4711724 PVNUKHVZTSSRSY-UHFFFAOYSA-N 410.449 2.878 30 50 HFEA Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H]([C@H]3CCC(C)(C)O3)O[C@@H]3OC(C)(C)O[C@@H]32)cc1 95921583 YMFVNTLEJWBJGE-DUQPFJRNSA-N 412.504 2.903 30 50 HFEA NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(C#Cc3ccccc3)cc2)cc1 1220239 SUPNORXFPZYJCP-UHFFFAOYSA-N 404.491 2.706 30 50 HFEA COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C)C)c1OC 20057811 NKPURKCSWKKHGD-IBGZPJMESA-N 410.470 2.844 30 50 HFEA C=CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCCO 1795657 MFWXGPBTQYYZJD-UHFFFAOYSA-N 421.573 2.567 30 50 HFEA O=C(N=C1C=CC(=C(O)NCCC2=CCCCC2)C=C1)N[C@@H]1CCS(=O)(=O)C1 334157926 PXOXBZNCAVWTBN-GOSISDBHSA-N 405.520 2.700 30 50 HFEA COc1ccc([C@H](NC(=O)CN2CCN(c3ccc(C#N)nc3)CC2)C(C)C)cc1 170618471 BILRDSKXQGESNM-HSZRJFAPSA-N 407.518 2.597 30 50 HFEA C=CCC1(CC=C)CCCN1C(=O)C[C@H]1C(=O)NCCN1Cc1cccc(OC)c1 11712894 PLFDTQUWGAIIOW-NRFANRHFSA-N 411.546 2.899 30 50 HFEA C=CCOc1cc(Cl)c(CN2CCC3(CC2)C(=O)N(C)C(=O)N3C)cc1OC 824550914 MJBPSNSDBOSXFL-UHFFFAOYSA-N 407.898 2.772 30 50 HFEA C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OC(=O)c2ccco2)c(OC)c1 4845451 HNLZGMNWVHZHRZ-GOSISDBHSA-N 412.398 2.865 30 50 HFEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(F)c2)[C@@H]1c1cccnc1 6308930 JOPFXCAFJYRRAT-SFHVURJKSA-N 400.406 2.844 30 50 HFEA Cc1ccc2c(CN3CCN(CC(=O)Nc4cccc(C#N)c4)CC3)cc(=O)oc2c1 20407851 CPKBPBAXABBIHV-UHFFFAOYSA-N 416.481 2.729 30 50 HFEA COCCn1cc([C@H]2[C@H](C/N=C(/O)c3cccc(C)n3)CC(=O)N2C(C)(C)C)cn1 328603859 HHBBNWJVVMFMFM-OXJNMPFZSA-N 413.522 2.926 30 50 HFEA C#CCCC1(CCNC(=O)[C@H](NS(=O)(=O)c2ccccc2)c2ccccc2)N=N1 2325893538 CODMYAUPDBLRBX-LJQANCHMSA-N 410.499 2.788 30 50 HFEA C=C(C)CN(CC)Cc1ccc(OC[C@H](O)CN2CCC(C(=O)OC)CC2)cc1 12581961 LYGAILULQXAAIH-OAQYLSRUSA-N 404.551 2.709 30 50 HFEA COC(=O)c1cc(C#N)c(N2C[C@H](O)[C@H](Cc3ccnc4ccccc34)C2)nc1C 1857737642 WNNYPNJSMCWYCL-UTKZUKDTSA-N 402.454 2.636 30 50 HFEA CCN(C)[C@H]1CCN(c2cc(N3CC[C@@H](N(C)CC)C3)c(C#N)cc2[N+](=O)[O-])C1 1875256872 VIQQFSDSSMENTE-MSOLQXFVSA-N 400.527 2.527 30 50 HFEA C=CCN1C[C@H](C(=O)N(C)CC2CCN(CCc3ccccc3F)CC2)CC1=O 12298145 YFBAUPCDMVHZTK-HXUWFJFHSA-N 401.526 2.573 30 50 HFEA CC(C)(C)OC(=O)N1CCN(c2ccc(Br)cc2C#N)C[C@H]1C(=O)O 169725879 AYXUJHZCIISXME-AWEZNQCLSA-N 410.268 2.831 30 50 HFEA O=C(c1cnn2c1C[C@@H](C/N=C(/O)CCc1ccc(F)cc1)CC2)N1CCOCC1 328604660 KSVQBOIFIUTGCP-KRWDZBQOSA-N 414.481 2.646 30 50 HFEA C=CCNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 4851559 NIHPHRBPQZMVFT-UHFFFAOYSA-N 404.488 2.510 30 50 HFEA C=CCN1C[C@@H](C(=O)N(C)CC2CCN(CCc3ccccc3F)CC2)CC1=O 12298144 YFBAUPCDMVHZTK-FQEVSTJZSA-N 401.526 2.573 30 50 HFEA COc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN(C)C)c1OC 18084775 GKYNIWVLVNEYIO-GOSISDBHSA-N 414.458 2.745 30 50 HFEA Cc1cc(F)ccc1C(=O)NC[C@H]1[C@H]2CN(c3cc(C#N)ccn3)C[C@]23CC[C@H]1O3 1857734672 ZMXDETGVUXRQHA-DZCCDHAISA-N 406.461 2.815 30 50 HFEA O=C(N=C1C=CC(=C(O)Nc2cc(Cl)ccc2O)C=C1)N[C@@H]1CCS(=O)(=O)C1 334158554 UTFXXTIONONYTR-CQSZACIVSA-N 423.878 2.691 30 50 HFEA C=C[C@@H](O)C(=O)NCc1ccc([C@@H](C)NC(=O)/C=C/c2ccc([N+](=O)[O-])s2)cc1 2325872302 QZKKDNHOECHTDA-XPLVDZNXSA-N 415.471 2.710 30 50 HFEA COCCN1C(=O)C[C@@H](CNCc2cc(C#N)cs2)[C@@H]1c1cnn(C(C)C)c1 328607100 UMMHNGPREXVZKX-OXJNMPFZSA-N 401.536 2.723 30 50 HFEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(c2ccc(S(C)(=O)=O)cn2)C1 1875242553 UAJKCICSPDXULN-MRXNPFEDSA-N 401.488 2.661 30 50 HFEA CC(NCCN1CCN(C(=O)Nc2ccccc2)CC1)=C1C(=O)CC(C)(C)CC1=O 100551050 QPXUUCRWEFKTHR-UHFFFAOYSA-N 412.534 2.658 30 50 HFEA COc1ccc(-c2nn(CCC#N)cc2CN2CCN(Cc3nccn3C)CC2)cc1 2325720025 DGWBBFHZIKJKBY-UHFFFAOYSA-N 419.533 2.524 30 50 HFEA O=C1/C(=C/C=C/C2=C(O)c3ccccc3S2(=O)=O)S(=O)(=O)c2ccccc21 864570 ATGNIYYJDPPQKV-JRVPMJJVSA-N 400.433 2.811 30 50 HFEA C=CCC(O)(CC=C)CNCc1ccc(OC[C@@H](O)CN(CC)CC)c(OC)c1 12057079 TWOJCTZNXYRRED-FQEVSTJZSA-N 406.567 2.750 30 50 HFEA COC(=O)C[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1cc(OC)c(O)c(OC)c1 217592420 GFOZOYQUZWLGHM-AWEZNQCLSA-N 412.394 2.947 30 50 HFEA biogenic CCN(CC)Cc1nc(C2(NS(=O)(=O)c3cc(C#N)ccc3C)CCCC2)no1 253426481 QOJJZJWITVNTHG-UHFFFAOYSA-N 417.535 2.839 30 50 HFEA O=C(N=C1C=CC(=C(O)NCc2ccccc2Cl)C=C1)N[C@@H]1CCS(=O)(=O)C1 334158255 BJVWAJQWIAOCEV-MRXNPFEDSA-N 421.906 2.663 30 50 HFEA CN1CCN(C(=O)Cc2c(O)ncnc2O)c2cc(-c3ccc(C#N)s3)ccc21 2325824014 MAJQBBPGSBZVRA-UHFFFAOYSA-N 407.455 2.513 30 50 HFEA N#Cc1ccc([C@@H](Sc2nc(O)c3cnn(Cc4ccccc4)c3n2)C(N)=O)cc1 1473062903 WBLKANBTFWZORX-QGZVFWFLSA-N 416.466 2.771 30 50 HFEA C=CCN(Cc1nc(-c2ccc(C(=O)OC)cc2)oc1C)[C@H]1CCS(=O)(=O)C1 19731224 YHAKVINYUUGHKH-KRWDZBQOSA-N 404.488 2.612 30 50 HFEA CC[C@@H](C)/N=C(/NCCNC(=O)OC(C)(C)C)[C@@H](C#N)c1ccc([N+](=O)[O-])cn1 225504789 SXTXEPKFLGBVBO-HIFRSBDPSA-N 404.471 2.908 30 50 HFEA O=C(N=C1C=CC(=C(O)Nc2cccc(Cl)c2)C=C1)N[C@@H]1CCS(=O)(=O)C1 334158582 WNIUZWHEYGPFSB-MRXNPFEDSA-N 407.879 2.985 30 50 HFEA O=C(N1CCC2(CC1)OCCO2)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F 3110279 ICARTTFDDMOKMK-GFCCVEGCSA-N 417.224 2.547 30 50 HFEA C[C@]1(CO)CCCN(c2cc(C#N)c([N+](=O)[O-])c(N3CCC[C@](C)(CO)C3)c2)C1 301775137 NLFGPYODGIJPEK-SFTDATJTSA-N 402.495 2.664 30 50 HFEA O=C(O)C1=Cc2ccccc2/C(=N/Nc2ccc3ccccc3c2S(=O)(=O)O)C1=O 113622424 BKJRFNVXONDFHH-NKFKGCMQSA-N 422.418 2.953 30 50 HFEA in-vitro CC(C)(C)c1nccc(CCCNC(=O)N2CCN(c3cccc(C#N)n3)CC2)n1 2325735743 GEEMCFXWZQZALC-UHFFFAOYSA-N 407.522 2.505 30 50 HFEA C#CCCC1(CCC(=O)Nc2ccc(-c3c4c(=O)[nH]nc(O)c4cn3C)cc2)N=N1 1875382402 ZQGPURDZQONNSC-UHFFFAOYSA-N 404.430 2.928 30 50 HFEA C[C@@H](Oc1ccccc1)C(=O)O/N=C(\N)c1ccc(I)cc1 4827811 XXJIYDNTYMBJKI-LLVKDONJSA-N 410.211 2.922 30 50 HFEA CCN1C(=O)C(=CNN=Cc2ccc(OC)cc2)c2cc(C3=NNC(=O)CC3)ccc21 2049263064 FPKWWAUMCGUUQQ-UHFFFAOYSA-N 417.469 2.640 30 50 HFEA O=C(N=C1C=CC(=C(O)NC2CCCCCCC2)C=C1)N[C@@H]1CCS(=O)(=O)C1 334158159 UWDLUNVJDRHGIT-GOSISDBHSA-N 407.536 2.922 30 50 HFEA CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)SC1=NS(=O)(=O)c1ccccc1 1857796226 PLQSNAATUVDBKA-INIZCTEOSA-N 417.512 2.724 30 50 HFEA C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C(=O)c3csc(SC)n3)CC2)C1=O 12167457 DAPPNEJSKQZYKT-LJQANCHMSA-N 422.576 2.994 30 50 HFEA C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)N(C)Cc2ccccc2)c1=O 12244723 QDYVAIJOPKQKES-UHFFFAOYSA-N 419.481 2.986 30 50 HFEA O[C@@H]([C@@H]1CCCCN1CC#CCN1CCCC[C@H]1[C@@H](O)C(F)(F)F)C(F)(F)F 2325710391 UBLPYWFGNAQULX-YHUYYLMFSA-N 416.406 2.545 30 50 HFEA C[C@@H](Oc1ccc(Br)cc1)C(=O)O/N=C(\N)c1cccc([N+](=O)[O-])c1 5060003 ACDJRPBTJPQLBR-SNVBAGLBSA-N 408.208 2.988 30 50 HFEA CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 1772491610 MRECAIZOMKKXOZ-SKAZSHMESA-N 418.530 2.743 30 50 HFEA C=C(Cl)CSc1nnc(CNC(=O)[C@@H]2CCCO2)n1-c1ccc(OC)cc1 15000980 BDBXIXBTDOZZDD-HNNXBMFYSA-N 408.911 2.916 30 50 HFEA CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@H]2c1ccc(OC(F)F)cc1 18114786 VUYBIHFNIYZNAK-ZDUSSCGKSA-N 403.385 2.865 30 50 HFEA Cc1c(/N=C(\S)NC(=O)c2cccc([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C 1462270 MWLKPEUOCRDKLJ-UHFFFAOYSA-N 411.443 2.740 30 50 HFEA C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1CC)S(C)(=O)=O 2838558 WZVOAALWGBYTFK-UHFFFAOYSA-N 415.515 2.570 30 50 HFEA CC1(C)CC(=O)C=C(C(=O)N2CCC[C@@H](N3CCN(c4ccccc4F)CC3)C2)O1 55360758 PIXOKULTOGZMPM-QGZVFWFLSA-N 415.509 2.591 30 50 HFEA CC(C)(C)OC(=O)N1CCN(c2cccc(Br)c2C#N)C[C@H]1C(=O)O 169725822 QMCREMWFQHQMIB-AWEZNQCLSA-N 410.268 2.831 30 50 HFEA C=CCN(c1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)S(C)(=O)=O 2870364 ORVBNOJWYHESEN-UHFFFAOYSA-N 417.506 2.740 30 50 HFEA C=CCOc1ccccc1CN1C[C@H](n2cnnn2)C[C@H]1C(=O)NC1CCCCCC1 14988544 DFJQFEFLNIVPPF-RTWAWAEBSA-N 424.549 2.893 30 50 HFEA Cc1ccc(-c2ccc(/C=N/N=C3\NC(=O)[C@@H](CC(=O)O)S3)o2)c([N+](=O)[O-])c1 16115038 BTUHLHJLZWNEGL-GHIJENOOSA-N 402.388 2.559 30 50 HFEA CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C#N)N2C=Cc4ccccc4[C@@H]32)cc1 245309053 AGXHHOGQOGPILH-TUFLPTIASA-N 413.433 2.902 30 50 HFEA Cc1ccc(N=C(O)[C@@H](c2cncn2C)N(C)C)cc1S(=O)(=O)N1CCCCC1 328592107 LPQBHMZBYPGAIJ-LJQANCHMSA-N 419.551 2.794 30 50 HFEA C=CCOc1cc(Cl)c(CN2CCC[C@@H](C(=O)N3CCOCC3)C2)cc1OC 820491549 HHGBMXMNJMTJTF-MRXNPFEDSA-N 408.926 2.984 30 50 HFEA CC1(C#N)CCN(C(=O)[C@H]2CC(=O)N(c3nnc(Cc4ccccc4)s3)C2)CC1 1857720584 ALKUQFARKAXWGT-INIZCTEOSA-N 409.515 2.634 30 50 HFEA C#CCN1C(=O)[C@](O)(CC(=O)c2ccccc2OC)c2cc(Br)ccc21 1065899 CGBHRTNIIZFLPD-FQEVSTJZSA-N 414.255 2.898 30 50 HFEA C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)cc2)C(=O)NC1=S 2996350 RVUUHDOINDRPDO-LDADJPATSA-N 422.462 2.777 30 50 HFEA C=CCN(CC=C)C(=O)C[C@]1(c2ccccc2Cl)CC(=O)N(CCCOC)C1=O 11871569 VWVBORPUMVZQAC-JOCHJYFZSA-N 418.921 2.964 30 50 HFEA N#Cc1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)sc2c1CCCCC2 34878670 QSPOLDUHQFHJCO-UHFFFAOYSA-N 412.515 2.878 30 50 HFEA C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)N1CCCCC1 11403385 NSOCORAKQXZXCD-UHFFFAOYSA-N 413.547 2.807 30 50 HFEA COc1ccccc1N1CCN(/N=C/c2cc(OC)c(OC(C)=O)c(OC)c2)CC1 1192940 OJOYLRPIFPHBAQ-HZHRSRAPSA-N 413.474 2.794 30 50 HFEA CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]34O[C@@H]4C[C@@]21C 256965445 QEBOBFQKUHEXGB-ZVJQGNKKSA-N 402.487 2.513 30 50 HFEA Cn1ccnc1[C@](O)(CCNC(=O)c1cc(-c2cccc(C#N)c2)no1)C(F)(F)F 789905737 OPRJWEHYLYTQRD-GOSISDBHSA-N 419.363 2.517 30 50 HFEA C#CCCC1(CCNC(=O)c2ccccc2S(=O)(=O)N2CCCC[C@@H]2C)N=N1 2325893560 FEZFIPOVFSBSPL-INIZCTEOSA-N 402.520 2.945 30 50 HFEA CC(=O)O[C@@H]1[C@H](OC(=O)[C@@]2(C)O[C@@H]2C)c2c(ccc3ccc(=O)oc23)OC1(C)C 4731155 LNVSQOCOMICZRK-SKGAYRHUSA-N 402.399 2.657 30 50 HFEA biogenic COc1cc(Br)cc(/C=N/n2c(C)nnc2-n2nc(C)cc2C)c1O 5926174 SXJBSJMGKXXCEQ-QGMBQPNBSA-N 405.256 2.748 30 50 HFEA C[C@@H](O/N=C1/c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)O 104208966 QVUKDFLCLHHSTK-JIKATOQNSA-N 402.275 2.634 30 50 HFEA CCc1nc(-c2ncccn2)sc1C(=O)N1CCN(c2ccccc2C#N)CC1 1857713471 KXIMFODYQXGKHE-UHFFFAOYSA-N 404.499 2.997 30 50 HFEA C=CCC(=O)N1CCN(CC(=O)N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccco2)CC1 225844101 LFHPQJFSFYDDFY-OAQYLSRUSA-N 420.513 2.986 30 50 HFEA C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(OCC)cc1 245298344 ZVCQMZVSCUJDOL-VAWZGJIGSA-N 416.470 2.584 30 50 HFEA C=CCNC(=O)c1ccccc1NC(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 2837988 OFWVPTFYKMXFND-UHFFFAOYSA-N 415.515 2.624 30 50 HFEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)o2)cc1 4312317 CFHPUDBEFBPFLP-HXUWFJFHSA-N 410.470 2.807 30 50 HFEA COCC(=O)Nc1cc(Sc2ccccc2)ccc1N=C(NC(C)=O)NC(C)=O 4502421 PASWRUZZZQYFRY-UHFFFAOYSA-N 414.487 2.682 30 50 HFEA N#Cc1c(F)cccc1-n1ccc(NC(=O)NCc2cccnc2-n2ccnc2)n1 781477218 IMWJSNLKSWFPHA-UHFFFAOYSA-N 402.393 2.785 30 50 HFEA CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)C3(C)CC3)CC2)C1=O 12184682 ATAKETSJRDAOQJ-VWLOTQADSA-N 421.541 2.972 30 50 HFEA N#Cc1c(O)nc(SCC(=O)Nc2ccccc2C(N)=O)nc1-c1ccccc1 2871635 VBDHULZAFAAZOO-UHFFFAOYSA-N 405.439 2.551 30 50 HFEA COC(=O)[C@@H]1CCC[C@@H]1NCC(=O)Nc1c(C#N)c(C)c(C)n1-c1cccc(F)c1 225668712 NEVKYZMZBGFUOI-MJGOQNOKSA-N 412.465 2.975 30 50 HFEA CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 253501589 KYJGQLUNABFGGK-YXXWAADTSA-N 416.514 2.519 30 50 HFEA C#CCCN(C)CC(=O)N1CC[C@@](c2nc(-c3ccccc3)no2)(C(F)(F)F)C1 952893403 LRHDNNUVHSQJRG-LJQANCHMSA-N 406.408 2.724 30 50 HFEA C=CCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1ccccc1I 2058797 VKJKBANGSXOKTN-AWEZNQCLSA-N 412.227 2.991 30 50 HFEA C=CCOc1c(Br)cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1OCC 2823761 IZLQBUKWAYLSQR-UHFFFAOYSA-N 423.263 2.846 30 50 HFEA CCOC(=O)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(Cc1ccc(C#N)cc1)C2 1857703060 HIRHXZRADUSUEO-CQOQZXRMSA-N 411.546 2.814 30 50 HFEA C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21 98208524 IIXWYSCJSQVBQM-LLVKDONJSA-N 406.421 2.801 30 50 HFEA investigational COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)c2c(C)cc(C)n(C)c2=O)C1 1857715082 AIZDVDRNMSUIBN-SFHVURJKSA-N 409.486 2.814 30 50 HFEA COCCn1cc([C@H]2[C@H](C(O)=Nc3ncc(OC)s3)CC(=O)N2C(C)(C)C)cn1 328591489 KZFMZTYJHVDXFE-CJNGLKHVSA-N 421.523 2.971 30 50 HFEA CCOC(=O)N1CCN([C@H]2CCCN(Cc3ccc(C#CC(C)(C)O)cc3)C2)CC1 20540419 QABKVBBCKKBWHV-QFIPXVFZSA-N 413.562 2.548 30 50 HFEA CC(N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)=C1C(=O)CC(C)(C)CC1=O 95495864 USNHAJQIPUMYKT-CQSZACIVSA-N 410.511 2.956 30 50 HFEA CC1=CC(=O)N(C/C(O)=N/Cc2cc(Br)ccc2OC(F)F)C1=O 328590167 ZEHSRECNJBWUBG-UHFFFAOYSA-N 403.179 2.822 30 50 HFEA C#CCOc1c(Br)cc(/C=C2\SC(NC(C)=O)=NC2=O)cc1OC 2813944 HOHSJFRWVYRWOA-JYRVWZFOSA-N 409.261 2.576 30 50 HFEA COc1ccccc1/C=N/N=C1/NC(=O)[C@H](CC(=O)Nc2cccc(C(C)=O)c2)S1 12380241 BIKJKIAMFWDTGI-YPKZHZFPSA-N 424.482 2.848 30 50 HFEA C=CCN1C[C@@H](C(=O)N2CCN(c3ccc(OCc4ccccc4)cc3)CC2)CC1=O 952869353 IXNNGAPYINLKJF-NRFANRHFSA-N 419.525 2.949 30 50 HFEA CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C 1772491986 SPIVOPLBPNOFTQ-JPXMSOQCSA-N 414.498 2.727 30 50 HFEA CC(C)(C)OC(=O)N1[C@H]2C[C@H]1CN(c1ccc(B3OC(C)(C)C(C)(C)O3)cn1)C2 710673535 LVJKXYADCSTNNU-HOTGVXAUSA-N 401.316 2.579 30 50 HFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@H]1c1ccccc1 2106946 GFOSVANUCMFTKO-LVSKKATPSA-N 420.490 2.866 30 50 HFEA C=CCNC(=O)c1cc(-c2ccc(C)s2)cc(S(=O)(=O)N2CCOCC2)c1 14538474 OLRBOZCKGLZLPQ-UHFFFAOYSA-N 406.529 2.660 30 50 HFEA C[C@H](NC(=O)c1cc(C#N)cn1C)c1ccc(CNC(=O)c2cc(C#N)cn2C)cc1 170594310 CMKRVMAQVYWBRL-HNNXBMFYSA-N 414.469 2.528 30 50 HFEA N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)[C@@H](F)c2ccc(F)cc2)c1 1875350585 STUIVMMGXRHJSC-AWEZNQCLSA-N 415.215 2.976 30 50 HFEA C/C(=N\NC(=N)S[C@H]1CC(=O)N(c2cccc(C(=O)O)c2)C1=O)c1ccccc1 4965045 ZIRNTOQIADDBKM-BFTVFPACSA-N 410.455 2.698 30 50 HFEA C=CCc1ccccc1OC[C@@H](O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 19363104 CBPBIYBURFHTCI-NRFANRHFSA-N 410.514 2.701 30 50 HFEA Cc1ccc(N/C(N)=N/c2nc(=O)cc(CSc3nnc(C)s3)[nH]2)c(C)c1 2191149 KCSCWUBVNMKIKN-UHFFFAOYSA-N 401.521 2.897 30 50 HFEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccco1)c1ccc(F)cc1 5043442 VDVQATIWFPJWHM-IBGZPJMESA-N 414.433 2.719 30 50 HFEA COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 19883116 MWWMMAYDFRBHRT-OAQYLSRUSA-N 422.481 2.606 30 50 HFEA C#CCN(Cc1cccc(OC[C@@H](O)CN2CCC(O)CC2)c1)C1CCCCC1 55132286 XCNUGZIIJGCYOP-QHCPKHFHSA-N 400.563 2.651 30 50 HFEA C=CCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1cc(Br)c(O)c(OC)c1 2059234 RAKKQXOIEKRELQ-CQSZACIVSA-N 411.252 2.863 30 50 HFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)ccc1OC 2905993 PEVMWISUAUGKFB-HXUWFJFHSA-N 401.459 2.861 30 50 HFEA O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc([N+](=O)[O-])cc(Br)c1O)[C@H]1C=C[C@H]2CC1 100182508 QAKRZOFDQHVMJX-BVYCLALLSA-N 420.219 2.594 30 50 HFEA COc1cc(/C=N/NC(N)=S)ccc1OC(=O)c1cccc(Br)c1 2521200 VHKPTFWSQRYASL-DJKKODMXSA-N 408.277 2.844 30 50 HFEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)NC3CCOCC3)nc2c1=O 72408756 NAXKNPQMGRBPDB-UHFFFAOYSA-N 412.877 2.911 30 50 HFEA CC(C)(O)C#Cc1ccc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)O)s1 4697991 BIBJWGYBMHEEHX-INIZCTEOSA-N 403.525 2.987 30 50 HFEA COc1ccc2[nH]c3c(=O)n(N=Cc4cc(OC)c(OC)cc4OC)c(O)nc3c2c1 253532929 BOKYIEXIVPVQPW-UHFFFAOYSA-N 424.413 2.500 30 50 HFEA N#Cc1ccc(-c2cn(C3CCC(NC(=O)c4cc[nH]c5nccc4-5)CC3)nn2)cn1 1875349514 ABPZYMPZQPBORL-UHFFFAOYSA-N 412.457 2.953 30 50 HFEA C=CCN1C(=O)/C(=C/c2c(NCCCOC)nc3ccccn3c2=O)SC1=S 12796882 ZDTJTJSZLDHPFU-OWBHPGMISA-N 416.528 2.530 30 50 HFEA CN/C(=N\c1ccc(C(=O)OC)cc1)S[C@H]1CC(=O)N(c2ccccc2F)C1=O 17860299 IFOCMMYYONYPNT-INIZCTEOSA-N 415.446 2.885 30 50 HFEA Cc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)o1 19216338 JLJFGBYGZNDXCW-SFHVURJKSA-N 416.499 2.950 30 50 HFEA C=CCC(O)(CC=C)CNCc1ccc(OC)c(OC[C@@H](O)CN(C)C(C)C)c1 12464913 ZBPKEUNSHUKUGF-FQEVSTJZSA-N 406.567 2.748 30 50 HFEA COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2[C@H](O)C[C@@]3(C)[C@H](CC[C@@]34CCC(=O)O4)[C@@H]12 244900218 ZYDNRZOTRVTMRC-HLOOTPCKSA-N 416.514 2.964 30 50 HFEA O=C(O)CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 8856810 ZBYUHTUIQSPBPU-INIZCTEOSA-N 416.773 2.911 30 50 HFEA Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)o1 19216334 FFGLFBWHEWGDJL-FQEVSTJZSA-N 410.470 2.889 30 50 HFEA O=C1/C(=C\NCCCN2CCOCC2)Nc2ccc(Br)c(Cl)c21 100392301 NCQCYYCDJFDTDH-JLHYYAGUSA-N 400.704 2.864 30 50 HFEA COC(=O)C[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1cc(OC)c(O)c(OC)c1 217592350 GFOZOYQUZWLGHM-CQSZACIVSA-N 412.394 2.947 30 50 HFEA biogenic C=CCN(CC=C)C(=O)C[C@]1(c2ccccc2)CC(=O)N(Cc2cccnc2)C1=O 11791367 CJFDSHICGQSMEE-XMMPIXPASA-N 403.482 2.869 30 50 HFEA Cc1cc(OCC(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)ccc1Br 5092739 PTILXGUFOYJRJR-UHFFFAOYSA-N 408.208 2.908 30 50 HFEA C=CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)C1=O 1134834 STAOKARIWDFENE-GZTJUZNOSA-N 417.512 2.964 30 50 HFEA C=CCn1c(-c2cccc(Cl)c2)cn2cc(C(=O)N3CCC(O)CC3)nc2c1=O 72407523 JKBUXDFQEAIMBV-UHFFFAOYSA-N 412.877 2.599 30 50 HFEA CS(=O)(=O)N1CCC(C(=O)Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)CC1 2803662 UCMCWTICTJEFKW-UHFFFAOYSA-N 422.322 2.872 30 50 HFEA C=CCN(c1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1)S(C)(=O)=O 5050960 OZELAOQRSSTURY-UHFFFAOYSA-N 405.432 2.808 30 50 HFEA C=CCN1C[C@H](C(=O)N2CCN(c3ccc(OCc4ccccc4)cc3)CC2)CC1=O 952869354 IXNNGAPYINLKJF-OAQYLSRUSA-N 419.525 2.949 30 50 HFEA COc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)c1OC 19957700 SMXVZMCJTVGJAF-SFHVURJKSA-N 414.458 2.827 30 50 HFEA C[C@]12CCC(=O)[C@@H]3C(=O)[C@H](C[C@@H]4[C@@H]1[C@H](O)C[C@@]1(C)[C@@H]4CC[C@@]14CCC(=O)O4)[C@]32C#N 257349411 NZCAVZYUHDBHGW-CLNBGGNBSA-N 411.498 2.573 30 50 HFEA CN1CCC(n2ccc(NC(=O)C(O)=Nc3ccc(-c4nccs4)cc3)n2)CC1 328596596 GRPGTJUKMZDFMR-UHFFFAOYSA-N 410.503 3.500 30 50 HFEA O=C(CC1=C(c2ccccc2)CCC1=O)NC[C@H](c1cccnc1)N1CCOCC1 827801448 DAMYZAGVNZDBLP-JOCHJYFZSA-N 405.498 2.778 30 50 HFEA COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc(Br)c1O 252428466 GLYSNSDSEJUSBR-YUJVAMCHSA-N 417.259 2.550 30 50 HFEA CNC(=O)C[C@H]1S/C(=N/c2ccc3c(c2)OCO3)N(C[C@H]2CCCSC2)C1=O 1875258796 BENLKQFREJBNAS-XSKURMPGSA-N 421.544 2.626 30 50 HFEA CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C(=O)C3(C)CC3)CC2)C1=O 12184684 ATAKETSJRDAOQJ-RUZDIDTESA-N 421.541 2.972 30 50 HFEA Cc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C3/C(=O)Nc4ccc(C)cc43)S2)cc1 17197178 HBPAJXTXYBHVLL-NXVVXOECSA-N 413.480 2.575 30 50 HFEA Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1B1OC(C)(C)C(C)(C)O1 169746321 CQYHKQXSKLVNHE-UHFFFAOYSA-N 403.332 2.746 30 50 HFEA CC[C@H](/N=C(/O)c1cc([N+](=O)[O-])ccc1I)C(OC)OC 328596076 QVWUOYJZUWNOOJ-NSHDSACASA-N 408.192 2.902 30 50 HFEA O=C(O)C[C@@H]1SC(N/N=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)=NC1=O 6974368 PFSZAHLIDIQZSD-VXSOZLBZSA-N 422.806 2.904 30 50 HFEA CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@]34O[C@@H]4C[C@]21C 257357662 PGSDYQPCGSZSKH-VKRSIYLYSA-N 414.498 2.535 30 50 HFEA C#CCCC1(CCC(=O)NCc2ncoc2C2CN(C(=O)OC(C)(C)C)C2)N=N1 2325894861 UJRPSMLXMAJZES-UHFFFAOYSA-N 401.467 2.981 30 50 HFEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCc1ccc(Cl)cc1)C2 14746347 XTQFMQFRCYEKNQ-SFHVURJKSA-N 414.937 2.842 30 50 HFEA C[C@@H](CNc1oc(-c2ccc(S(=O)(=O)N(C)C)cc2)nc1C#N)N1CCCCC1 1857800064 ZZVNKNLUZRAAGM-HNNXBMFYSA-N 417.535 2.750 30 50 HFEA C=CCNC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1 2959747 UVOFFQXMSKQIRB-UHFFFAOYSA-N 409.305 2.947 30 50 HFEA Cn1c(=O)c2c(nc(SCCCC#N)n2Cc2c(F)cccc2Cl)n(C)c1=O 6578090 DUYSWWLXBSKAEN-UHFFFAOYSA-N 421.885 2.670 30 50 HFEA N#C[C@@H]1C(O)=NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=NC12CCCCC2 8994192 SDOMBGQEXCPWSC-QGZVFWFLSA-N 409.490 2.702 30 50 HFEA C=CCN(c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1)S(C)(=O)=O 20102502 YFKMYSQKXREUQA-UHFFFAOYSA-N 413.543 2.597 30 50 HFEA Cc1c(S(=O)(=O)N(CCN(C)C)C[C@H]2CCCO2)sc2ccc(C#N)cc12 952970611 SBRDJEMGARTWSV-MRXNPFEDSA-N 407.561 2.813 30 50 HFEA NC[C@@H](CNC(=O)C(=O)Nc1cccc(C#Cc2cccs2)c1)c1ccccc1 1875352571 LXDXIYXADHXGJF-IBGZPJMESA-N 403.507 2.945 30 50 HFEA CC(NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)=C1C(=O)CC(C)(C)CC1=O 104840591 AJWKBFSKZICXGY-AWEZNQCLSA-N 410.511 2.956 30 50 HFEA C#CCNC(=O)c1cccc(-c2noc([C@@H]3CC(=O)N(C)[C@H]3c3ccc(F)cc3)n2)c1 770867136 YVZZNUXMOUMKEM-QUCCMNQESA-N 418.428 2.926 30 50 HFEA Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)o1 18068211 FFGLFBWHEWGDJL-HXUWFJFHSA-N 410.470 2.889 30 50 HFEA CN(Cc1ccccn1)C(=O)c1cnn2c1C[C@@H](C/N=C(/O)c1cccnc1)CC2 328603297 FLDHYHQRYZGHNV-INIZCTEOSA-N 404.474 2.513 30 50 HFEA CC1=CC(C)(C)N2C(=O)[C@@]3(N=C(N)N/C(=N/c4ccccc4)N3)c3cc(C)cc1c32 19323385 TXAFNRORXUSFMX-HSZRJFAPSA-N 400.486 2.885 30 50 HFEA CC(C)(C)OC(=O)N1CCN(C(=O)c2csc(B3OC(C)(C)C(C)(C)O3)c2)CC1 261493899 LPSZFQZYQDHJLU-UHFFFAOYSA-N 422.356 2.740 30 50 HFEA Cc1nc2n(n1)C[C@H](/N=C(/O)[C@H]1CCO[C@@H]1c1ccnn1Cc1ccccc1)CC2 328608175 YJZSRGLQMDPADX-LQWHRVPQSA-N 406.490 2.880 30 50 HFEA N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)[C@H](F)c2ccc(F)cc2)c1 1875350586 STUIVMMGXRHJSC-CQSZACIVSA-N 415.215 2.976 30 50 HFEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCCCc1ccccc1)C2 14541819 XRLGVMUHRREZNO-FQEVSTJZSA-N 408.546 2.621 30 50 HFEA C=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)NCc2ccc(C)o2)c1=O 15067254 DBDNQJIAYSDHHT-UHFFFAOYSA-N 405.454 2.644 30 50 HFEA O=C(OCC#Cc1ccc(Cl)cc1)[C@@H]1C[C@@H](O)CN1C(=O)c1ccc2c(c1)CCC2 750885000 XWLGTANXMJDBGS-YADHBBJMSA-N 423.896 2.999 30 50 HFEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1ccccc1Cl)C2 14740734 KUYYLBRADWPDKO-QGZVFWFLSA-N 414.937 2.842 30 50 HFEA CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H]3C[C@@]12[C@@H](O)O3 254818675 JUHQUIOIVOVZQG-WLSHLXMLSA-N 402.487 2.574 30 50 HFEA CN(C)S(=O)(=O)c1ccccc1C/N=C(/O)[C@@H]1CCO[C@@H](c2ccccc2)O1 328592618 PQTBWEXHOPUGRK-FXAWDEMLSA-N 404.488 2.898 30 50 HFEA Cc1cc(Br)ccc1CC(=O)NS(=O)(=O)c1cc(C#N)ccc1C 763012116 JJHAWRCHYFOHIO-UHFFFAOYSA-N 407.289 2.985 30 50 HFEA COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)CCc2csc(=N)[nH]2)C1 1857716065 VDFNYRIJLACJMJ-HNNXBMFYSA-N 400.504 2.686 30 50 HFEA C=CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 13535845 KIKJXCGOEQWAFB-UHFFFAOYSA-N 421.954 2.989 30 50 HFEA O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccs1)c1ccc(F)cc1 19883614 NTPNAKINWUACBB-GOSISDBHSA-N 416.474 2.798 30 50 HFEA CN(C)/C=N\S(=O)(=O)c1ccccc1-c1nnc(-c2cccc([N+](=O)[O-])c2)o1 104751814 WBMRDQCKLDKHDH-WQRHYEAKSA-N 401.404 2.590 30 50 HFEA CCOC(=O)COc1c(OC)cc(Cl)cc1[C@@H]1NC(=S)NC(C)=C1C(C)=O 1123326 OINZFNUBHNZIRC-INIZCTEOSA-N 412.895 2.672 30 50 HFEA CC1(C)OB(c2ccc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)s2)OC1(C)C 170008193 WYROMNQBNBCFFB-UHFFFAOYSA-N 409.294 2.546 30 50 HFEA COc1ccccc1CC(=O)N1CCO[C@@]2(CCN(Cc3ccc(C#N)cc3)C2)C1 1857692149 QOWXFNWPWYIBBE-XMMPIXPASA-N 405.498 2.613 30 50 HFEA C[C@]12CCC(=O)[C@@H]3C(=O)[C@H](C[C@@H]4[C@@H]1[C@H](O)C[C@]1(C)[C@@H]4CC[C@@]14CCC(=O)O4)[C@]32C#N 257349412 NZCAVZYUHDBHGW-NONSLYQWSA-N 411.498 2.573 30 50 HFEA C=CCOc1cccc(-c2nn3c([C@H]4CCCN(S(C)(=O)=O)C4)nnc3s2)c1 951726722 KARIKISRUDDWDB-AWEZNQCLSA-N 419.532 2.557 30 50 HFEA CCN1C(=O)/C(=C/NN=Cc2ccc(OC)cc2)c2cc(C3=NNC(=O)CC3)ccc21 252678578 FPKWWAUMCGUUQQ-YUIXXXQLSA-N 417.469 2.640 30 50 HFEA CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O)[C@H](CC)C[C@H](C)C(=O)C=CC(C)=C[C@@H]1CO 2332918098 LKXUGHNADBLQJS-DYOAIXABSA-N 410.551 2.802 30 50 HFEA C=CCn1c(-c2cccc(Cl)c2)cn2cc(C(=O)NC[C@H]3CCOC3)nc2c1=O 72430479 JLLMQEOCBWUPNM-CQSZACIVSA-N 412.877 2.769 30 50 HFEA Cc1nccc(=NCc2cccc(C(=O)N[C@@H](C#N)c3cnn(-c4ccccc4)c3)c2)[nH]1 1875365250 POADYFRFRACLEE-QFIPXVFZSA-N 423.480 2.999 30 50 HFEA CCOC(=O)C(C(=O)OCC)=C(N)N/N=C/c1ccc(F)c(Oc2ccccc2)c1 4689598 ILTNWRRZLYXKLA-ZMOGYAJESA-N 415.421 2.838 30 50 HFEA N#Cc1c(Cl)nc(N2CCOCCOCCOCCOCC2)c(Cl)c1Cl 18136479 KDGFNWNHELGDDW-UHFFFAOYSA-N 424.712 2.800 30 50 HFEA N#Cc1ccc(NC(=O)CN2c3ccc(Br)cc3CS2(=O)=O)cc1 241465930 NTAQZASAZRFNMQ-UHFFFAOYSA-N 406.261 2.609 30 50 HFEA C=CCc1ccc(OC[C@@H](O)CN2CCN(c3ccccc3OC)CC2)c(OC)c1 19790821 IFHKJEOOYWBKRY-FQEVSTJZSA-N 412.530 2.994 30 50 HFEA Cn1cc(Br)c(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)n1 2782214 FYYANOLXTWWUGI-UHFFFAOYSA-N 423.292 2.790 30 50 HFEA CCOc1ccc(/C=N\NS(=O)(=O)c2cc(OC)ccc2OC)cc1OCC 32575712 ZHNPIDVSDFVWCI-MOSHPQCFSA-N 408.476 2.814 30 50 HFEA C=CCn1c(=O)c(C(=O)Nc2nc(CC(=O)OCC)cs2)c(O)c2ccccc21 100564260 GXZDMSBRKQXIFH-UHFFFAOYSA-N 413.455 2.708 30 50 HFEA Cc1ccc(C(=O)Oc2ccc(/C=N/N=C3\NC(=O)[C@@H](CC(=O)O)S3)cc2)cc1 4802357 MCYMFXPNXVBQNG-BTZNOAQDSA-N 411.439 2.610 30 50 HFEA O=C(C[C@@H]1S/C(=N/c2ccsc2)N([C@@H]2CCOC2)C1=O)NCC(F)(F)F 1875265351 MFOVVRLQGUYTID-LREYMDONSA-N 407.439 2.537 30 50 HFEA C=CCNC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1 2064778 VZEUBFGXHQTHDW-UHFFFAOYSA-N 404.488 2.510 30 50 HFEA C[C@@H](c1cccc(C#N)c1)N1CCN(C(=O)c2ccc3c(c2)NC(=O)[C@@H](C)N3C)CC1 2325734849 BMYLWYINGXCPDY-DLBZAZTESA-N 417.513 2.854 30 50 HFEA C=CCn1c(SCC(=O)N2CCOCC2)nc2sc3c(c2c1=O)CC[C@H](C)C3 1100414 RCJPRYLTRUYMMI-ZDUSSCGKSA-N 419.572 2.720 30 50 HFEA CN(C)S(=O)(=O)NC[C@H]1CCCN(Cc2ccccc2C#Cc2ccccc2)C1 11662305 AXDVWRVTTHMILJ-OAQYLSRUSA-N 411.571 2.694 30 50 HFEA O=C(N=C1C=CC(=C(O)NCc2ccc(Cl)cc2)C=C1)N[C@@H]1CCS(=O)(=O)C1 334158261 BVCYAUQKJXCTMJ-QGZVFWFLSA-N 421.906 2.663 30 50 HFEA Cc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)o1 1143234 LOKKUIZJIPDTCY-QGZVFWFLSA-N 402.472 2.560 30 50 HFEA CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 19883725 RXHDYLQRJLQGSR-SFHVURJKSA-N 413.405 2.874 30 50 HFEA C#CCCC1(CCNC(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)N=N1 2325893630 LDZYHSRDYCSDRZ-UHFFFAOYSA-N 407.400 2.774 30 50 HFEA N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)COc1ccc(Br)cc1 5092901 BHAJFLVPSLUZDQ-UHFFFAOYSA-N 408.208 2.794 30 50 HFEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](NCCCOC(C)C)C2 14743665 ZMOYAVBSEYKDQE-QGZVFWFLSA-N 406.596 2.520 30 50 HFEA Cc1ccc(Cn2c(C3CCN(C(=O)c4ccc(C#N)cc4)CC3)n[nH]c2=O)cc1 169770209 LYFVOYNFUPUFRI-UHFFFAOYSA-N 401.470 2.820 30 50 HFEA N#Cc1nc(-c2ccccc2)oc1N1CCN(S(=O)(=O)c2ccccc2F)CC1 170623801 MBXBRBARMZTVEP-UHFFFAOYSA-N 412.446 2.863 30 50 HFEA COc1cc(/C=N/n2c(S)nnc2-c2ccncc2)cc(Br)c1O 1288064 FETOKDUXIZSAMW-QGMBQPNBSA-N 406.265 2.988 30 50 HFEA C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1cccnc1 7229942 UTUDJTDHQHVTIH-UHFFFAOYSA-N 420.542 2.967 30 50 HFEA COc1cccc(CN2CCC[C@]3(CCN(c4cc(C#N)ccn4)C3)C2=O)c1OC 426662447 QHHZKCYRCHBIRQ-HSZRJFAPSA-N 406.486 2.990 30 50 HFEA COc1ccc(Nc2nc(N/N=C/c3cccc(O)c3)nc(N3CCOCC3)n2)cc1 4117045 GIRMLRHIIJQZIX-HYARGMPZSA-N 421.461 2.612 30 50 HFEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccs1)c1ccco1 18042872 ANBXEGYIECEXLK-KRWDZBQOSA-N 402.472 2.642 30 50 HFEA C=CCSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)s1 2671191 LDRONMGPXZTAPX-UHFFFAOYSA-N 410.546 2.853 30 50 HFEA COCC/N=c1/scc(-c2oc(C)nc2C)n1/N=C/c1cnn(-c2ccccc2)n1 2325741996 QOPVIIOGTALECF-AOKXHPFSSA-N 423.502 2.831 30 50 HFEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](N(C)Cc1ccco1)C2 14534189 NLNBDYLVNJOGIM-MRXNPFEDSA-N 400.548 2.840 30 50 HFEA C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)Cc1ccc2c(c1)NC(=O)CO2 55358113 RJNGJPLOBKFTQQ-UHFFFAOYSA-N 404.426 2.825 30 50 HFEA CC(=O)Nc1ccc([C@@H](O)/C(=N\N(C)C)c2nc3ccc(Cl)cc3[nH]c2=O)cc1 5398729 RQNXHMRRCZNPME-DWGAWOTKSA-N 413.865 2.534 30 50 HFEA Cc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)o1 19216358 XLLPQLFIAAABFE-LJQANCHMSA-N 414.433 2.638 30 50 HFEA Cc1cnn(C2CCN(S(=O)(=O)c3ccc(Br)c(C#N)c3)CC2)c1 2325820189 FEHONGVSUTZMRI-UHFFFAOYSA-N 409.309 2.852 30 50 HFEA C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(C)cc1)S(C)(=O)=O 2879287 BRDAITCRUGYRFF-INIZCTEOSA-N 415.515 2.704 30 50 HFEA COCCNc1nc2ccc(C#CC3(O)CCCCC3)cc2n1-c1ccnc(N)n1 98208220 RZXMIHOUHYSGJO-UHFFFAOYSA-N 406.490 2.503 30 50 HFEA in-vitro Cn1c(=O)n(C)c2cc(N3CC(=O)C(c4nc(-c5ccccc5)cs4)=C3N)ccc21 218543292 ISGBGBYEQORJRI-UHFFFAOYSA-N 417.494 2.717 30 50 HFEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(O)c1 20561666 QAMQWUITDSRAEF-OEPMTFCVSA-N 413.470 2.958 30 50 HFEA C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCCN1CCCC1 299770173 ZWIQBCLSSAVBOK-UHFFFAOYSA-N 401.536 2.591 30 50 HFEA CC1(C)CC(=O)C=C(C(=O)N2CCC3(CC2)C[C@H]3C(=O)NCCc2ccccc2)O1 299787205 ZTUJQQBWCSAIJN-IBGZPJMESA-N 410.514 2.626 30 50 HFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccc(N(C)C)cc2)cc1 9009919 QREVOHQHMJNCFF-FQEVSTJZSA-N 410.470 2.722 30 50 HFEA CN(C)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc([N+](=O)[O-])cc1 19861486 KPOGCFNVCNAJJN-MRXNPFEDSA-N 401.444 2.796 30 50 HFEA CC(C)(C)OC(=O)NCCOCCOCCNC(=O)OC[C@@H]1[C@H]2CCC#CCC[C@H]21 110715691 XPXWWKJBIIPHLJ-BWTSREIZSA-N 424.538 2.710 30 50 HFEA CNC(=O)C[C@H]1S/C(=N/c2ccc3c(c2)OCO3)N(C[C@@H]2CCCSC2)C1=O 1875258793 BENLKQFREJBNAS-BZOJLZEHSA-N 421.544 2.626 30 50 HFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(O)c(OC)c1 2055254 PZIAVNWOHMXHMO-HXUWFJFHSA-N 401.459 2.948 30 50 HFEA CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 19939626 QAGKRFSSCRADLO-GOSISDBHSA-N 413.405 2.874 30 50 HFEA C/C(=N\N=c1nc(O)c2cnn(C)c2[nH]1)c1ccc(Oc2ccc(C(=O)O)cc2)cc1 1875253976 NRCMNODRCOYLKV-BRJLIKDPSA-N 418.413 2.817 30 50 HFEA CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@H]3C[C@@]12[C@H](O)O3 254818676 JUHQUIOIVOVZQG-YCHOWIOBSA-N 402.487 2.574 30 50 HFEA N#Cc1ccnc(N2CC[C@@]3(CN(Cc4cccc(-n5cccn5)c4)CCO3)C2)c1 1857685462 KAHYTPWDQIVAPS-HSZRJFAPSA-N 400.486 2.620 30 50 HFEA N#Cc1cc2c(nc1SC[C@@H](O)CS(=O)(=O)Cc1ccccc1)CCCC2 4058398 JYUZEZGEGIZZEK-GOSISDBHSA-N 402.541 2.900 30 50 HFEA COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC(=O)O)c(OC)c1 19794365 BYSHIWRGQIKOMN-IBGZPJMESA-N 411.410 2.757 30 50 HFEA CCOC(=O)[C@@H]1CCCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@@H]5[C@@H]32)C1 252346970 NNDFFLFUGPXXIM-IHXBAGIXSA-N 405.535 2.787 30 50 HFEA biogenic CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@@H](C(=O)c3ccc4c(c3)OCO4)C2)o1 12755038 KGQIWPKDMKUXGJ-MRXNPFEDSA-N 409.438 2.866 30 50 HFEA CC(C)(C)c1ccc(S(=O)(=O)N/N=C\c2cn(CC(N)=O)c3ccccc23)cc1 17089256 PKFIBQCLOHGUJA-FMCGGJTJSA-N 412.515 2.737 30 50 HFEA O=C(N1CCOCC1)N1CCN(C/C(O)=N/c2cc(Cl)ccc2Cl)CC1 54225093 QNKGBVOZDPUARC-UHFFFAOYSA-N 401.294 2.651 30 50 HFEA Cc1cc(OC[C@@H]2CCCO2)ccc1S(=O)(=O)Nc1nc2n(c1C#N)CCS2 328593968 FDJFDSONAIGVNE-AWEZNQCLSA-N 420.516 2.528 30 50 HFEA CCOc1ccc(I)cc1[C@@H]1NC(=O)NC(C)=C1C(C)=O 5064830 HUQAFEZERHXPMA-AWEZNQCLSA-N 400.216 2.907 30 50 HFEA O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O 100182493 ROTCRKQINHPNEV-KISMZFHJSA-N 420.219 2.594 30 50 HFEA C=CCc1cc(C(=O)N[C@H]2C3CN4CCN(C3)CC2(c2ccccc2)C4)ccc1OC 670472116 SUYSBIFODHPECI-DOXRDRLYSA-N 417.553 2.721 30 50 HFEA CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@@H]1c1cccs1 19880087 SRKJKIAZYJXVPF-KRWDZBQOSA-N 400.456 2.617 30 50 HFEA CC(=O)N1CCC(CCC(=O)N(C)CC(O)=Nc2nnc(CC(C)C)s2)CC1 328591378 VBCISGFJMKLSOP-UHFFFAOYSA-N 409.556 2.822 30 50 HFEA COCC/N=C(/O)c1c[nH]nc1[C@@H]1CCCN(C[C@H](O)c2cc(F)ccc2F)C1 328603736 HAFCGIGRYRIPKQ-ACJLOTCBSA-N 408.449 2.552 30 50 HFEA O=C(O)CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 8856809 ZBYUHTUIQSPBPU-MRXNPFEDSA-N 416.773 2.911 30 50 HFEA COC1=C/C(=N/S(=O)(=O)c2ccccc2)C=C/C1=N\S(=O)(=O)c1ccccc1 25762424 KHBPIOHTNWEEJY-XMUCCTBASA-N 416.480 2.746 30 50 HFEA C=CCNC(=O)c1cc(I)ccc1NC(=O)c1cccnc1 2841793 MILHNRWTZNSFQD-UHFFFAOYSA-N 407.211 2.854 30 50 HFEA O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccccc1I 101358598 GVEOHOQTPSOLTP-KOJSNOSUSA-N 406.223 2.822 30 50 HFEA C=C(C)CN(CC)C(=O)C[C@@]1(c2ccccc2Cl)CC(=O)N(CCOC)C1=O 12034349 CCIYUEXUBQDLGX-NRFANRHFSA-N 406.910 2.798 30 50 HFEA C#CCCC1(CCNC(=O)[C@H]2C[C@@H]2C(=O)Nc2ncc(Br)s2)N=N1 2325901235 ZAGYPLYIXSXMSV-UWVGGRQHSA-N 410.297 2.562 30 50 HFEA COC(=O)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 795051 ABYZBIHONOOAGR-MAUKXSAKSA-N 411.410 2.824 30 50 HFEA C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)NC1CCCC1 4196728 QDVCZXFFVITTDZ-UHFFFAOYSA-N 413.547 2.853 30 50 HFEA N#Cc1ccccc1C(=O)N1C[C@@H](c2ccc3c(c2)OCO3)[C@@H]2[C@H]1C1CCN2CC1 95381869 RTNUXQQYSCXJTD-WWPVKYPJSA-N 401.466 2.989 30 50 HFEA C=CCn1c(=N)c(S(=O)(=O)c2ccc(C)cc2)cc2c(=O)n3cccc(C)c3nc21 100633128 KUODGXYQYWFTHD-UHFFFAOYSA-N 420.494 2.764 30 50 HFEA C=CC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccccc1OC 111129546 ZGWZPEMJXLNBAM-ZZZRMYSXSA-N 408.483 2.999 30 50 HFEA COC(=O)[C@@H](Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)NC(=O)OC(C)(C)C 199521312 OGZJASWLLYAZIA-MRXNPFEDSA-N 405.300 2.595 30 50 HFEA C=C(C)COc1ccc(CN2CCC3(CC2)OCC[C@@](C)(O)[C@@H]3O)cc1OCC 1704330995 IUUOWVUBLLBMJY-FCHUYYIVSA-N 405.535 2.907 30 50 HFEA C/C(=N\N=C(\N)S[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O)c1ccc(C)cc1 100068008 OLELGXJTDZQUKG-WQGFDPGOSA-N 424.482 2.797 30 50 HFEA N/N=C(/c1nc2ccc([N+](=O)[O-])cc2nc1O)[C@@H](O)c1ccc(Cl)c(Cl)c1 17917946 DEXILZZODLBGCW-PXNCGERRSA-N 408.201 2.947 30 50 HFEA OCCC#Cc1ccc(CN2CCN(CCCc3ccccc3)[C@H](CCO)C2)cc1 104463858 VCYDRKFOWULUFC-AREMUKBSSA-N 406.570 2.922 30 50 HFEA CN(CC(=O)Nc1ccccc1C#N)S(=O)(=O)c1ccc(Br)cc1 1064491 YFHRHGIFUONMQW-UHFFFAOYSA-N 408.277 2.580 30 50 HFEA O=S(=O)(c1ccc(F)cc1)N1CCN(/C(S)=N\CCc2ccccc2)CC1 1117519 WGSXYVFYLSRDPY-UHFFFAOYSA-N 407.536 2.661 30 50 HFEA Cc1c(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(O)n2c(nc3ccccc32)c1C#N 3027122 POODMBMVTYSDGH-WJDWOHSUSA-N 409.405 2.835 30 50 HFEA C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCN(c2ccccn2)CC1 252694938 RZVAWRGRSLEWCO-JXSOEYBPSA-N 411.546 2.731 30 50 HFEA biogenic COc1ccccc1N1C(=O)C[C@H](SC(=N)N/N=C(\C)c2ccc(O)cc2)C1=O 95528627 NPUKTURVZDTKDV-QQZPLFJDSA-N 412.471 2.714 30 50 HFEA N=C(O)c1cnn2c1C[C@@H](C/N=C(/O)c1ccc(N3CCCC3)c([N+](=O)[O-])c1)CC2 328603884 HIMIATPTQJKWGA-ZDUSSCGKSA-N 412.450 2.842 30 50 HFEA CSc1ccc(Cn2c(O)nc3ccc(O[C@H]4CCOC4)cc3c2=O)cc1C#N 2325821449 PFSJRSKKGVQISO-INIZCTEOSA-N 409.467 2.912 30 50 HFEA C=CCNC(=S)N/N=C/c1c(SCc2ccccc2)nc2ccccn2c1=O 3093423 YACOUVBVNFBGSS-LPYMAVHISA-N 409.540 2.971 30 50 HFEA C=CCn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1-c1ccccc1O 9235813 QOBLEQAKXPEACL-UHFFFAOYSA-N 422.470 2.737 30 50 HFEA Cc1ccc(CSC[C@H](NC(=O)OC(C)(C)C)C(=O)ON2C(=O)CCC2=O)cc1 71788035 JMTFQOBMHSNDOP-HNNXBMFYSA-N 422.503 2.729 30 50 HFEA in-vitro COc1ccc(CN2CCN(Cc3ccc(C#CCCO)cc3)C[C@@H]2CCO)cc1C 76871639 VDXDSEYMKQUEOY-VWLOTQADSA-N 422.569 2.806 30 50 HFEA C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)NCC(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O 1772492558 UMCOPRVWQAHGFW-OXMCHZIXSA-N 418.534 2.884 30 50 HFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 5062205 KCEDIQQNNYBILH-SFHVURJKSA-N 412.398 2.564 30 50 HFEA C#Cc1ccc(CN2CCC(N3CCC(C(=O)NC[C@H]4CCCO4)CC3)CC2)cc1 12717663 NNAZSZFWTHHIPK-XMMPIXPASA-N 409.574 2.640 30 50 HFEA C=CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1cccc(Cl)c1 19852488 CVXVKPRXDCBVFT-UHFFFAOYSA-N 407.927 2.681 30 50 HFEA CN1CCC(N(Cc2ccco2)C(=O)c2ccc(-n3ncc(C#N)c3N)cc2)CC1 217175672 GQTYCMCXDDFJPI-UHFFFAOYSA-N 404.474 2.656 30 50 HFEA O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cc1 1772768823 JBJIKUXUKSADFV-UHFFFAOYSA-N 415.449 2.573 30 50 HFEA C#CCCC1(CCNC(=O)[C@H]2CCCN2C(=O)c2cncn2-c2ccccc2)N=N1 2325893707 VMQFDVUWAONBKO-GOSISDBHSA-N 404.474 2.559 30 50 HFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)cc1OC 20135295 OTGWNADWWLBVDG-SFHVURJKSA-N 416.499 2.905 30 50 HFEA CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)[C@]34O[C@@H]4C[C@]21C 257355371 AKLZIVBMEYUYMY-AZXGYYESSA-N 416.514 2.759 30 50 HFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 2966836 NPNDJYZDZUMMKS-GOSISDBHSA-N 412.398 2.564 30 50 HFEA C=C(C)COc1ccc([C@H](CC(=O)OC)c2c(O)ncc(C(=O)OC)c2O)cc1 253623632 CFLCXMWLSGNDMM-HNNXBMFYSA-N 401.415 2.929 30 50 HFEA biogenic CCOC(=O)Cn1c(C)c(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc21 105249901 HNXJPXGNDZCVGD-BULSPBPPSA-N 405.454 2.654 30 50 HFEA C=CCC(O)(CC=C)CNCc1ccc(OC)c(OC[C@@H](O)CN2CCCC2)c1 14949950 ZUYKSFKIWQVQCL-FQEVSTJZSA-N 404.551 2.504 30 50 HFEA C=CCn1nc(C(=O)N(C)C)c2c1CC[C@@H](NC1CCN(Cc3ccccc3)CC1)C2 14742522 UFLVDVFBVPGYJG-OAQYLSRUSA-N 421.589 2.882 30 50 HFEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1ccc(C)c(F)c1)C2 14743473 MIWDRFSGOXYPCK-GOSISDBHSA-N 412.509 2.636 30 50 HFEA COC(=O)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 795049 ABYZBIHONOOAGR-CRAIPNDOSA-N 411.410 2.824 30 50 HFEA C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1ccccc1O 8971354 KHAUMXOKQDAEPD-UHFFFAOYSA-N 402.505 2.981 30 50 HFEA CCCCCCCn1c(N/N=C/c2ccc(F)cc2)nc2c1c(=O)[nH]c(=O)n2C 102295556 DKUSCBFXARQXAP-LPYMAVHISA-N 400.458 2.979 30 50 HFEA C=CCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccccc1I 2058796 VKJKBANGSXOKTN-CQSZACIVSA-N 412.227 2.991 30 50 HFEA CC(=O)c1cccc(NC(=O)C[C@@H]2S/C(=N\N=C\c3cccs3)NC2=O)c1 13140496 YVCGXKSVCZMSMF-RPJLVFAOSA-N 400.485 2.901 30 50 HFEA C#CCCC1(CCC(=O)Nc2ccc3c(c2)C(F)(F)C(=O)N3CC(=O)OCC)N=N1 2325894652 GBVUHVVNHFUDGS-UHFFFAOYSA-N 418.400 2.982 30 50 HFEA COCCN(C)C[C@@H]1CCCN1CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 229378856 BDUZLQDVHMECNN-CVEARBPZSA-N 404.580 2.726 30 50 HFEA C#CCCC1(CCC(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2n2cccn2)N=N1 2325894662 GVJYSVMFFSHJAY-CVEARBPZSA-N 400.483 2.515 30 50 HFEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(O)c1 17089551 YPPCRLBAFFEXIQ-KHDYIWLOSA-N 413.470 2.957 30 50 HFEA COCCN1C(=O)C[C@@H](C/N=C(/O)CCc2ccncc2)[C@@H]1c1cnn(C(C)C)c1 328602495 BSGWZEYMAMVOQI-PGRDOPGGSA-N 413.522 2.984 30 50 HFEA COc1cccc(CN2CCC[C@@]3(CCN(c4cc(C#N)ccn4)C3)C2=O)c1OC 426662448 QHHZKCYRCHBIRQ-QHCPKHFHSA-N 406.486 2.990 30 50 HFEA COc1ccc(S(=O)(=O)CCNC(O)=C2C=CC(=Nc3ncccn3)C=C2)cc1 334159280 RUFPKGZOIIIACN-UHFFFAOYSA-N 412.471 2.517 30 50 HFEA C#CCNC(=O)c1cccc(-c2noc([C@H]3CC(=O)N(C)[C@H]3c3ccc(F)cc3)n2)c1 770867131 YVZZNUXMOUMKEM-ICSRJNTNSA-N 418.428 2.926 30 50 HFEA C=CCOc1ccccc1CN[C@H]1C[C@@H](C(=O)NC)N(C2Cc3ccccc3C2)C1 20453999 KUJXGODSDBTFSB-GMAHTHKFSA-N 405.542 2.697 30 50 HFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(O)c2)cc1F 24116798 FKOWFIGORCSDFB-IBGZPJMESA-N 414.433 2.680 30 50 HFEA CN1CC[C@H](N2CCC(/N=C(/O)c3occc3COc3cccc(C#N)c3)CC2)C1=O 328591859 ZBCDWMSULDFZPG-FQEVSTJZSA-N 422.485 2.730 30 50 HFEA N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cc2c[nH]c3ccccc23)c1 754772988 NNLJFEQPEPAVQH-UHFFFAOYSA-N 418.272 2.850 30 50 HFEA CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 1132871 DXXQZDJZMVLUTI-OAQYLSRUSA-N 424.497 2.878 30 50 HFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(O)c(OC)c1 2055253 PZIAVNWOHMXHMO-FQEVSTJZSA-N 401.459 2.948 30 50 HFEA Cn1cc(C#N)cc1C(=O)N1CCC[C@]2(CCc3c(O)nc(-c4cccnc4)nc32)C1 1857709093 DWKRQEXFEWSIJD-QHCPKHFHSA-N 414.469 2.575 30 50 HFEA C=CCN1CCc2c(c(C(=O)NCc3ccc(OC)cc3)nn2Cc2ccccn2)C1 14534290 GQTBWZJARWFQGN-UHFFFAOYSA-N 417.513 2.809 30 50 HFEA COc1ccc([C@@H]2NC3=C(CCCC3)[C@]3(C#N)C(OC)(OC)N=C(N)[C@]23C#N)cc1 239386644 PVFLXJZGNAAWOH-JBACZVJFSA-N 407.474 2.505 30 50 HFEA C=C(Br)CN(CC(=O)NC)C(=O)c1cccc(-n2ccnc2SC)c1 1875303495 APMGFYLWOXNBNU-UHFFFAOYSA-N 423.336 2.691 30 50 HFEA O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccco1)c1ccc(Cl)cc1 19885025 JNOXTTSTRJLQDP-SFHVURJKSA-N 416.861 2.844 30 50 HFEA COCC/N=C(/O)c1c[nH]nc1[C@@H]1CCCN(C(=O)[C@@H]2CSc3ccccc32)C1 328608132 YDLSRNAMTQTITJ-RHSMWYFYSA-N 414.531 2.956 30 50 HFEA COc1cc(C#N)ccc1OC[C@H]1CCCN(c2ccc(S(C)(=O)=O)cn2)C1 1875242552 UAJKCICSPDXULN-INIZCTEOSA-N 401.488 2.661 30 50 HFEA CSc1nc(N)nc(SCCS(=O)(=O)c2ccc(Cl)cc2)c1C#N 2436026 GATDIJHMIZJTKV-UHFFFAOYSA-N 400.938 2.872 30 50 HFEA O=C(O)C[C@@H]1S/C(=N/N=C/c2ccccc2OCc2ccc(F)cc2)NC1=O 5649728 FXSHBZQVSQJMIC-CTJICSLTSA-N 401.419 2.801 30 50 HFEA C=CCC(O)(CC=C)CNCc1ccc(OC)c(OC[C@H](O)CN(C)C(C)C)c1 12464917 ZBPKEUNSHUKUGF-HXUWFJFHSA-N 406.567 2.748 30 50 HFEA CC(O)=C1C=CC(=NC(=O)c2nn([C@@H]3CCS(=O)(=O)C3)c3c2CCCC3)C=C1 334158386 KXLQGBCITROMGK-MRXNPFEDSA-N 401.488 2.661 30 50 HFEA CN(C)c1ccc(/C=N/N=C2/S[C@@H](CC(=O)O)C(=O)N2c2ccc(O)cc2)cc1 4140263 IMDXISWNILORIK-YVVRBFERSA-N 412.471 2.771 30 50 HFEA C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccncc3)ccc2O1 13123411 ZVFCGOCBHFSXBO-BTYIYWSLSA-N 421.497 2.935 30 50 HFEA C#CCCC1(CCC(=O)N2CCC[C@@H](S(=O)(=O)N3CCc4ccccc43)C2)N=N1 2325894611 CDLYUGYKRDUIFB-GOSISDBHSA-N 414.531 2.726 30 50 HFEA COc1cc(/C=N/n2cnnc2)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 2970117 SLDUHLSSSJKVMP-ZVBGSRNCSA-N 406.851 2.898 30 50 HFEA C[C@@](O)(CS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 28015900 GDXNOJUTJPBYEC-QGZVFWFLSA-N 412.389 2.740 30 50 HFEA in-vitro CCN(CC)S(=O)(=O)c1cccc(C(=O)N2CCC[C@@]3(CCCCO3)[C@H]2C#N)c1 328594384 GXRJYCHAIPRTBM-CTNGQTDRSA-N 419.547 2.785 30 50 HFEA COc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)cc1OC 4543236 FBOVZDZFQJZSDN-KKJJZKEWSA-N 412.471 2.654 30 50 HFEA CN/C(=N\c1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccccc2F)C1=O 100077846 TUBZRCPPYDCATH-INIZCTEOSA-N 401.419 2.827 30 50 HFEA C=CC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc(C#N)cc1 111129538 ZPHJWSDCSOUINV-GQJYBYJWSA-N 403.467 2.862 30 50 HFEA OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)CO 95676742 BFMDZOWJRVLYPB-UHFFFAOYSA-N 410.107 2.578 30 50 HFEA CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C 253501587 KYJGQLUNABFGGK-OYSHPXETSA-N 416.514 2.519 30 50 HFEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(O)cc1 239231194 VCBASRSLEQYOGP-OYYNGEPBSA-N 413.470 2.957 30 50 HFEA COc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1Br 245226601 GLOPETIXLBVFCT-GSVYPZAKSA-N 401.260 2.845 30 50 HFEA CC(C)n1nccc1[C@H]1OCC[C@@H]1/C(O)=N/[C@H](C)c1cccc(S(N)(=O)=O)c1 328608099 XYTMCHYWDBISRC-SKDZVZGDSA-N 406.508 2.907 30 50 HFEA N#CC1(c2ccccc2)CCN([C@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1 4721179 ZMHSMCBMJMLQHH-SFHVURJKSA-N 403.438 2.605 30 50 HFEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](N(C)Cc1cccc(OC)c1)C2 14751671 WCXRELSTLFCRRS-LJQANCHMSA-N 424.545 2.539 30 50 HFEA CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 19939624 QAGKRFSSCRADLO-SFHVURJKSA-N 413.405 2.874 30 50 HFEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N[C@H]3CCCOC3)nc2c1=O 72412221 KPIDYNJZXWXLCT-AWEZNQCLSA-N 412.877 2.911 30 50 HFEA C=CCN1C(=O)[C@]2(N[C@H](CC(C)C)[C@@H]3C(=O)N(CCCC)C(=O)[C@@H]32)c2ccccc21 169712954 CCPFXTOFIDHMBG-CWMLTSOLSA-N 409.530 2.834 30 50 HFEA Cc1ccc(C(=O)Oc2cccc(/C=N/N=C3\NC(=O)[C@@H](CC(=O)O)S3)c2)cc1 4756014 XNJQMFKKNPLDRA-BTZNOAQDSA-N 411.439 2.610 30 50 HFEA C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=O)[C@]1(O)CC[C@H]2c1ccc(=O)oc1 118932332 TVKPTWJPKVSGJB-AUUBIIPFSA-N 416.514 2.536 30 50 HFEA CSc1ccc(Cn2c(O)nc3ccc(O[C@@H]4CCOC4)cc3c2=O)cc1C#N 2325821450 PFSJRSKKGVQISO-MRXNPFEDSA-N 409.467 2.912 30 50 HFEA CC(C)/N=C(/O)c1cnn2c1C[C@H](C/N=C(/O)c1csc(NC3CC3)n1)CC2 328604429 JSSJLJCCNJSXBQ-GFCCVEGCSA-N 402.524 3.194 30 50 HFEA COC[C@H](NCc1cc(O)n2ncc(C#N)c2n1)c1cccc(Br)c1 1460662471 UIPYQOSSKQISOM-HNNXBMFYSA-N 402.252 2.546 30 50 HFEA C=CCC1(CC=C)CCCN1C(=O)C[C@@H]1C(=O)NCCN1C1Cc2ccccc2C1 14976374 ILSHHMUZCJQMOS-JOCHJYFZSA-N 407.558 2.858 30 50 HFEA COCC/N=C(/O)c1c[nH]nc1[C@H]1CCCN(C(=O)c2c(F)cc(C#N)cc2F)C1 328606934 UBAMMVGLGPSSBC-ZDUSSCGKSA-N 417.416 2.530 30 50 HFEA O=C(c1ccc(-c2ccccc2)c(F)c1)[C@@H]1CCCN(C(=O)C[n+]2cc(O)on2)C1 14980507 IKBLMHDKSNZWEX-QGZVFWFLSA-O 410.425 2.595 30 50 HFEA COc1ccc(S(=O)(=O)N/N=C\c2c[nH]nc2-c2ccc(F)cc2)c(OC)c1 17082829 FJHVAMKBWGNEAP-NHDPSOOVSA-N 404.423 2.545 30 50 HFEA COC(=O)Cc1cc(=O)[nH]c(N/C(=N/C(=O)c2ccccc2)Nc2ccccc2C)n1 18085129 JYCSXRHHPBJLRM-UHFFFAOYSA-N 419.441 2.514 30 50 HFEA CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)C[n+]2cc(O)on2)cc1 11874417 KQCUJCGIOFDJGT-HSZRJFAPSA-O 419.461 2.722 30 50 HFEA C=CCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)cc1OC 4535274 BGVXJJLLTLNGFF-KRWDZBQOSA-N 423.469 2.837 30 50 HFEA Cc1ccccc1S(=O)(=O)ON1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O 25558277 VEHLIOYHBKCGHQ-UHFFFAOYSA-N 412.379 2.973 30 50 HFEA C[C@@H](Oc1ccc(Br)cc1)C(=O)O/N=C(\N)c1ccc([N+](=O)[O-])cc1 5060130 RHJAZKPKHYDMLJ-SNVBAGLBSA-N 408.208 2.988 30 50 HFEA C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H](NCCC1=CCCCC1)C2 14743815 NPZJFIZOOJAKIT-HXUWFJFHSA-N 411.594 2.794 30 50 HFEA C=CCO[C@H]1[C@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@@H](Oc2ccc(OC)cc2)[C@@H]1O 88466082 BALLDQXJTPWKTQ-JIKXHTODSA-N 414.454 2.845 30 50 HFEA O=C1CC[C@@H](CN(Cc2ccccn2)C(=O)CC2=C(c3ccccc3)CCC2=O)N1 828275977 KBNUKHZMCURLSY-IBGZPJMESA-N 403.482 2.896 30 50 HFEA COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)cc1OC 19884669 HYICJRKVYQOCJX-GOSISDBHSA-N 416.499 2.905 30 50 HFEA C#CCCC1(CCNC(=O)C[C@H]2CCCN2Cc2nc(O)c3ccccc3n2)N=N1 2325893739 XZSGIUXBBDWOHU-MRXNPFEDSA-N 406.490 2.772 30 50 HFEA C#CCCC1(CCNC(=O)[C@@H]2C[C@@H]2C(=O)Nc2ncc(Br)s2)N=N1 2325901237 ZAGYPLYIXSXMSV-ZJUUUORDSA-N 410.297 2.562 30 50 HFEA O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O)[C@H]1C=C[C@H]2CC1 100182495 ROTCRKQINHPNEV-BVYCLALLSA-N 420.219 2.594 30 50 HFEA C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ncn[nH]1 100496609 QHQSKVVAJMUQPD-ZKSHXGKMSA-N 400.489 2.973 30 50 HFEA N#Cc1ccc(C(=O)N2CC[C@](c3nc(-c4cccnc4)no3)(C(F)(F)F)C2)[nH]1 952894655 SXVWSOOUKFKAPL-KRWDZBQOSA-N 402.336 2.678 30 50 HFEA COc1ccc(/C=C2\S/C(=N/S(=O)(=O)c3ccccc3)NC2=O)cc1OC 4903113 KWQSZCIGQFHGMB-WJDWOHSUSA-N 404.469 2.653 30 50 HFEA C=CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1cccc(SC)c1 20018387 NPXDMKIJFLEOFX-UHFFFAOYSA-N 419.576 2.749 30 50 HFEA N#Cc1ccc(C(=O)N2CC[C@@](c3nc(-c4ccncc4)no3)(C(F)(F)F)C2)[nH]1 952892487 HMJDUSOUYJGXCG-QGZVFWFLSA-N 402.336 2.678 30 50 HFEA C=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1 2056405 QKUFHGJIYFSIIL-UHFFFAOYSA-N 407.293 2.512 30 50 HFEA COc1ccc(OC)c(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)c1 5578141 AVQVXULSWADTAM-KKJJZKEWSA-N 412.471 2.654 30 50 HFEA C#C[C@H](COC)NC(=O)Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1 170596942 IMHBTXQBSNGQDB-GOSISDBHSA-N 404.426 2.754 30 50 HFEA Cc1nc(C#N)c(N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)o1 170623803 HIAZYTDOUDNDFF-UHFFFAOYSA-N 401.275 2.672 30 50 HFEA N#Cc1ccc(N2CCN(S(=O)(=O)c3ccc(F)c(C(F)(F)F)c3)CC2)cn1 225830059 IKIHVWIMSFDHGM-UHFFFAOYSA-N 414.384 2.622 30 50 HFEA CCOC(=O)CSc1nnc(CN2C[C@@H](C)/C(=N\O)C[C@H]2C)n1-c1ccccc1 245257233 XIOXNIZVZXFDPJ-XQKIPLBBSA-N 417.535 2.983 30 50 HFEA C/C(=N\NS(=O)(=O)c1ccccc1)c1cccc(I)c1 5103053 RHKBLYWFYRFIID-LFIBNONCSA-N 400.241 2.994 30 50 HFEA Cc1ccc(-c2ccc(/C=N/NC3=NC(=O)[C@H](CC(=O)O)S3)o2)c([N+](=O)[O-])c1 6797604 BTUHLHJLZWNEGL-PVJNQWLSSA-N 402.388 2.559 30 50 HFEA COc1cnc2c(c1)c(B1OC(C)(C)C(C)(C)O1)cn2S(=O)(=O)c1ccccc1 203577034 CMANEPDBEPMSTD-UHFFFAOYSA-N 414.292 2.581 30 50 HFEA C#CC[C@]1(C(=O)N2CCC[C@H](CNC(=O)CCC)C2)CCCN1C(=O)OC(C)(C)C 253433176 SUTIIDUIHBEZJS-WZONZLPQSA-N 419.566 2.934 30 50 HFEA N#C/C(=N/OCC(=O)c1ccc(Br)cc1)C(=O)NCc1ccccc1 4653755 TXUZUXFEXGSJCL-JWGURIENSA-N 400.232 2.844 30 50 HFEA CCOC(=O)[C@@H](C)Oc1cc(Cl)c([C@H]2NC(=O)NC(C)=C2C(C)=O)cc1OC 5064480 YRSFQRXDSFIUOI-PIGZYNQJSA-N 410.854 2.896 30 50 HFEA Cn1c(=O)c2c(nc(N/N=C/c3ccccc3)n2Cc2ccccc2Cl)n(C)c1=O 9156915 UIHMZNWANICTHK-FSJBWODESA-N 422.876 2.581 30 50 HFEA Cc1ccc(S(=O)(=O)O[C@H](CNC(=O)OCc2ccccc2)[C@@H]2C=CCO2)cc1 114886585 GIHOYWNIYLZPEJ-VQTJNVASSA-N 417.483 2.950 30 50 HFEA COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2[C@@H]1[C@@H]1CC[C@@]3(CCC(=O)O3)[C@]1(C)C[C@H]2O 253498831 ZYDNRZOTRVTMRC-IMOWGCQUSA-N 416.514 2.964 30 50 HFEA O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(F)cc1)c1cccs1 18157711 GKKSRIBQCIDNPV-GOSISDBHSA-N 416.474 2.798 30 50 HFEA N#CCOc1ccc(C2=NO[C@@H]3[C@H]4C[C@@H]([C@H]23)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]42)cc1 252430846 OBVYLNOOHNFOAS-IGKFWFGWSA-N 413.433 2.764 30 50 HFEA Cc1c(S(=O)(=O)N(C)[C@@H]2C[C@@H]3CNC(=O)C[C@@H]3C2)sc2ccc(C#N)cc12 2356161696 FWBCTGXSXMHNKZ-ZNMIVQPWSA-N 403.529 2.617 30 50 HFEA Cc1ccc2cc(S(=O)(=O)N/N=C3/C(=O)Nc4ccc([N+](=O)[O-])cc43)ccc2c1 11613903 HZLGBNPCMTYIST-UHFFFAOYSA-N 410.411 2.691 30 50 HFEA CC(C)(C)OC(=O)N1CCN(c2ccc(Br)c(C#N)c2)C[C@H]1C(=O)O 169725802 MIFXOGUWZALRAZ-AWEZNQCLSA-N 410.268 2.831 30 50 HFEA C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 2838358 NZMGZJITHOBSGU-UHFFFAOYSA-N 415.515 2.624 30 50 HFEA C=CCN(CC=C)C(=O)C[C@@]1(c2ccccc2Cl)CC(=O)N(CCCOC)C1=O 11871567 VWVBORPUMVZQAC-QFIPXVFZSA-N 418.921 2.964 30 50 HFEA N#Cc1ccc(C(=O)N2CC[C@@H](N(Cc3ccccc3)C(=O)c3ccc(C#N)[nH]3)C2)[nH]1 170611329 FTKPPKFZEVIMSP-LJQANCHMSA-N 412.453 2.643 30 50 HFEA COCC/N=C(/O)c1c[nH]nc1[C@@H]1CCCN(C(O)=Nc2ccc3c(c2)OCO3)C1 328605209 MLDOEVOZMKOMBV-CYBMUJFWSA-N 415.450 2.515 30 50 HFEA COc1ccc(S(=O)(=O)N2CCN(c3oc(-c4ccccc4)nc3C#N)CC2)cc1 824684250 ICDCSXRSAUKFKN-UHFFFAOYSA-N 424.482 2.733 30 50 HFEA C/C(=N\Nc1cc(N2CCOCC2)ncn1)c1ccc(I)cc1 12343303 XBDUXTSXYVTMAF-UDWIEESQSA-N 423.258 2.754 30 50 HFEA C=CCOc1cccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nnc(C)n3n2)c1 33271430 WSGMMGBNNYUGAY-KRWDZBQOSA-N 415.457 2.966 30 50 HFEA O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1 5595924 WLHWWGUWSQOJDY-INIZCTEOSA-N 402.790 2.819 30 50 HFEA C=CCc1ccccc1OC[C@H](O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 19363105 CBPBIYBURFHTCI-OAQYLSRUSA-N 410.514 2.701 30 50 HFEA Cn1c(=O)c2c(nc(SCCCC#N)n2Cc2cccc(Cl)c2)n(C)c1=O 2831857 XSFLUXMFNOTKSM-UHFFFAOYSA-N 403.895 2.531 30 50 HFEA CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 1772491973 QMQRXYJPXCHNDY-JPXMSOQCSA-N 416.514 2.951 30 50 HFEA N#Cc1ccc(C(=O)NCCn2ccn3nc(-c4ccc(F)cc4)cc3c2=O)cc1 169775822 YHHARZLLKURCFT-UHFFFAOYSA-N 401.401 2.604 30 50 HFEA CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)[C@]34O[C@H]4C[C@]21C 257355372 AKLZIVBMEYUYMY-PEDXLGSTSA-N 416.514 2.759 30 50 HFEA Cc1nnsc1/C(O)=N/C[C@@H]1CC(=O)N(C)[C@H]1c1cnn(Cc2ccccc2)c1 328605606 ODQAAIVSTNGEFJ-MAUKXSAKSA-N 410.503 2.616 30 50 HFEA CN(C)c1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1Br 245226705 IVBZAGPXOHXALC-WOTIJCHXSA-N 414.303 2.902 30 50 HFEA O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1F)c1ccccc1 17139065 PMZMFBSZGGMYPE-FQEVSTJZSA-N 410.445 2.736 30 50 HFEA CCOC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(C)CC1 4135822 UVSVJMGTGSVKLT-UHFFFAOYSA-N 405.502 2.915 30 50 HFEA O=C1/C(=C\c2ccccc2)CC/C1=C1/NCCN1[C@H]1CC(=O)N(c2ccccc2)C1=O 253416812 JWXWXPJOKQLGIQ-KKFDASQHSA-N 413.477 2.882 30 50 HFEA C[C@H](NC(=O)C[C@H]1CC[C@@H](C#N)C1)C1CCN(C(=O)c2cnc3[nH]cnc3c2)CC1 1875352740 CKGLLXZEFWSIMD-HRCADAONSA-N 408.506 2.645 30 50 HFEA C#CCCC1(CCNC(=O)CS(=O)(=O)Nc2ccc(N3CCCCC3)cc2)N=N1 2325893655 OKZXXJQRSWIYAE-UHFFFAOYSA-N 417.535 2.500 30 50 HFEA C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)cc2)C(=O)NC1=S 2995774 SKFMOFOZVNGREO-LDADJPATSA-N 422.462 2.777 30 50 HFEA CC1(C)OB(c2cc(OCCN3CCOCC3)cc(C(F)(F)F)c2)OC1(C)C 169955886 KPQJDMOBZAYRTC-UHFFFAOYSA-N 401.234 2.716 30 50 HFEA O=C1[C@H]2[C@H](C(=O)N1/N=C/c1cc3c(cc1Br)OCO3)[C@H]1C=C[C@H]2C12CC2 245226810 MMEASEIJJOKDPR-GZKHRACRSA-N 415.243 2.709 30 50 HFEA N#CC1(c2ccccc2)CCN([C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1 19877409 ZMHSMCBMJMLQHH-GOSISDBHSA-N 403.438 2.605 30 50 HFEA CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)SC1=NS(=O)(=O)c1ccccc1 1857796227 PLQSNAATUVDBKA-MRXNPFEDSA-N 417.512 2.724 30 50 HFEA O=C(C[C@@H]1S/C(=N/c2ccccc2)N(C[C@@H]2CCOC2)C1=O)NCC(F)(F)F 1875265361 PXZXMFPWFRKGJM-YFHAVFBISA-N 415.437 2.723 30 50 HFEA C=C(C)CN(CC)C(=O)c1sc2ncnc(NCCN3CCOCC3)c2c1C 14958793 LIWOQZPKOAJDGT-UHFFFAOYSA-N 403.552 2.782 30 50 HFEA N#Cc1ccc(C(=O)N2CC[C@H](N(Cc3ccccc3)C(=O)c3ccc(C#N)[nH]3)C2)[nH]1 170611330 FTKPPKFZEVIMSP-IBGZPJMESA-N 412.453 2.643 30 50 HFEA N#CCOc1ccc(C2=NO[C@@H]3[C@H]4C[C@H]([C@@H]5C(=O)N(c6ccccc6)C(=O)[C@H]54)[C@H]23)cc1 252430847 OBVYLNOOHNFOAS-LVCSPDSFSA-N 413.433 2.764 30 50 HFEA C[C@]12CC/C(=N/OCC(=O)NCC(=O)O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H](O)CC[C@H]12 253501658 UMCOPRVWQAHGFW-SNVXQPNKSA-N 418.534 2.884 30 50 HFEA CC(=O)c1cccc(NC(O)=C2C=CC(=NC(=O)N[C@@H]3CCS(=O)(=O)C3)C=C2)c1 334158649 ZFRSTUUHPVMJHH-GOSISDBHSA-N 415.471 2.534 30 50 HFEA C=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)NC[C@H]2C[C@@H]3C=C[C@H]2C3)c1=O 11910318 BMPAMNIFIVRVFV-HSALFYBXSA-N 417.509 2.754 30 50 HFEA Cc1nc2ncnn2c(C)c1CCC(O)=Nc1ccc(N2C[C@H](C)O[C@@H](C)C2)nc1 328590316 UCCQMLKNCLFFSD-KBPBESRZSA-N 409.494 2.971 30 50 HFEA O=C(NC[C@@H]1CCCO1)C1CCN(C2CCN(CC#Cc3ccccc3)CC2)CC1 12465233 GSCUAHCTOKBHIY-DEOSSOPVSA-N 409.574 2.510 30 50 HFEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccco1)c1cccs1 19883938 RBTQMDDTIXIYNE-KRWDZBQOSA-N 402.472 2.642 30 50 HFEA N#Cc1ccc([C@H](Sc2nc(O)c3cnn(Cc4ccccc4)c3n2)C(N)=O)cc1 1473062902 WBLKANBTFWZORX-KRWDZBQOSA-N 416.466 2.771 30 50 HFEA Cc1ccc(S(=O)(=O)N/N=C2\C(=O)Nc3ccc(Br)cc32)cc1C 5647416 LGJPXKKEGIDDGO-UHFFFAOYSA-N 408.277 2.701 30 50 HFEA C=C(C)Cn1c(-c2ccc(OCC)c(OC)c2)nnc1N1CCN(CCOC)CC1 242324309 YZXLQPYFSDRVQM-UHFFFAOYSA-N 415.538 2.697 30 50 HFEA CNC(=O)C[C@@H]1S/C(=N/c2ccc3c(c2)OCO3)N(C[C@@H]2CCCSC2)C1=O 1875258794 BENLKQFREJBNAS-NWARCBSFSA-N 421.544 2.626 30 50 HFEA C#CCCC1(CCNC(=O)c2cccn(Cc3cc(OC)cc(OC)c3)c2=O)N=N1 2325900794 JLEVGXCZWPVKFK-UHFFFAOYSA-N 408.458 2.609 30 50 HFEA N/C(=N\OC(=O)c1cccc(I)c1)c1ccc([N+](=O)[O-])cc1 13957741 ZBRPSWBVMIGGCD-UHFFFAOYSA-N 411.155 2.677 30 50 HFEA COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)c1OC 19955830 INXWUTKNKFIWLP-KRWDZBQOSA-N 416.499 2.905 30 50 HFEA O=[N+]([O-])c1cccc(S(=O)(=O)N/N=C\c2c[nH]nc2-c2ccc(Cl)cc2)c1 32575665 CJEGUTMUBXNNBL-GRSHGNNSSA-N 405.823 2.951 30 50 HFEA C[C@]12CC/C(=N/OCC(=O)NCC(=O)O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](O)CC[C@H]12 253501656 UMCOPRVWQAHGFW-IOWNMAJHSA-N 418.534 2.884 30 50 HFEA O=C(CN1C(=O)/C(=N\NCc2ccccc2O)c2ccccc21)Nc1ccccc1 6252330 ROGQAYSXHHGEFD-ROMGYVFFSA-N 400.438 2.871 30 50 HFEA C#CCCC1(CCNC(=O)c2cccc(NN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c2)N=N1 2325893674 QTCBDNPJFUJCDL-QZTJIDSGSA-N 405.458 2.660 30 50 HFEA Cc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)o1 1143229 LOKKUIZJIPDTCY-KRWDZBQOSA-N 402.472 2.560 30 50 HFEA Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCC(=O)N3CCCCC3)cc2)cc1 1170101 KWTLEEWJEZGTGH-PXLXIMEGSA-N 415.515 2.699 30 50 HFEA N#Cc1nc(-c2cccs2)oc1N1CCN(S(=O)(=O)c2ccccc2F)CC1 170623842 RDRIQQMUTSDCRH-UHFFFAOYSA-N 418.475 2.925 30 50 HFEA CC[C@H](C)/N=C(/NCCNC(=O)OC(C)(C)C)[C@@H](C#N)c1ccc([N+](=O)[O-])cn1 225504753 SXTXEPKFLGBVBO-ZFWWWQNUSA-N 404.471 2.908 30 50 HFEA Cc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1/C(O)=N/Cc1nnnn1CC1CC1 328605458 NTZQOTRDIICUHZ-JXFKEZNVSA-N 407.478 2.812 30 50 HFEA COc1ccccc1N1CCN(/N=C\c2cc(OC)c(OC(C)=O)c(OC)c2)CC1 32576841 OJOYLRPIFPHBAQ-HAHDFKILSA-N 413.474 2.794 30 50 HFEA Cc1ccc(CN2CCN(C(=O)c3cccc(C#CC(C)(C)O)c3)[C@H](C)C2=O)cc1 952868577 CIELLMIIGTZRMB-LJQANCHMSA-N 404.510 2.991 30 50 HFEA N#Cc1ccc(SCCC(=O)NS(=O)(=O)c2ccc3c(c2)CCCO3)cc1 1875256405 SMUYAWYNZNCETC-UHFFFAOYSA-N 402.497 2.871 30 50 HFEA C#Cc1ccc(CN2CCC(N3CCC(C(=O)NC[C@@H]4CCCO4)CC3)CC2)cc1 12717661 NNAZSZFWTHHIPK-DEOSSOPVSA-N 409.574 2.640 30 50 HFEA C=CCN1CCN(Cc2cccc(OC[C@@H](O)CN(C)C3CCCCC3)c2)CC1 95498064 GASJKIMCPQOQPU-QHCPKHFHSA-N 401.595 2.994 30 50 HFEA C#CCCC1(CCNC(=O)C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)N=N1 2325893600 ILNUDIJHVFESTM-GZTJUZNOSA-N 414.531 2.781 30 50 HFEA C=CCOc1ccc(CN2CCCN(S(=O)(=O)N3CCCC3)CC2)cc1CC=C 820494585 RMIPMILWBLPOIY-UHFFFAOYSA-N 419.591 2.828 30 50 HFEA C#CCN(Cc1ccco1)C(=O)c1ccccc1OC1CCN(C(=O)COC)CC1 12590397 ZQIPJLVPVJLKJD-UHFFFAOYSA-N 410.470 2.571 30 50 HFEA Cc1noc(CCN2CC(=O)C(c3nc(-c4ccc(Cl)cc4)cs3)=C2N)n1 218280502 GVNRPZUOKLVOLY-UHFFFAOYSA-N 401.879 2.910 30 50 HFEA CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]34O[C@H]4C[C@@]21C 256965443 QEBOBFQKUHEXGB-USJUVAGOSA-N 402.487 2.513 30 50 HFEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(O)cc1 12320190 VCBASRSLEQYOGP-KHDYIWLOSA-N 413.470 2.957 30 50 HFEA CCN(CC(=O)Nc1ccc2c(c1)OCCO2)[C@@H](C)C(=O)Nc1ccc(C#N)cc1 1857527490 YJSDCCAGQLNSML-HNNXBMFYSA-N 408.458 2.617 30 50 HFEA O=C(OCC#Cc1ccc(Cl)cc1)[C@H]1C[C@@H](O)CN1C(=O)c1ccc2c(c1)CCC2 750884998 XWLGTANXMJDBGS-FGZHOGPDSA-N 423.896 2.999 30 50 HFEA C=CCn1c(-c2cccc(Cl)c2)cn2cc(C(=O)N[C@H](C)COC)nc2c1=O 72454430 LMJJTVGAPYWAQC-CYBMUJFWSA-N 400.866 2.767 30 50 HFEA C=C(C)CN1C(=O)[C@]2(N[C@H](C)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)c2ccccc21 217596213 KNTDJJMNRXBLGP-OCAQFLDPSA-N 401.466 2.602 30 50 HFEA C[C@]1(CO)CCCN(c2cc(N3CCC[C@@](C)(CO)C3)cc(C#N)c2[N+](=O)[O-])C1 301775135 NLFGPYODGIJPEK-RTWAWAEBSA-N 402.495 2.664 30 50 HFEA C#CCN1C(=O)[C@](O)(CC(=O)c2ccc(OC)cc2)c2cc(Br)ccc21 1131050 NKHOPOWAOIHKBP-FQEVSTJZSA-N 414.255 2.898 30 50 HFEA C[C@](O)(CS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 28015903 GDXNOJUTJPBYEC-KRWDZBQOSA-N 412.389 2.740 30 50 HFEA in-vitro O=C(N=C1C=CC(=C(O)Nc2ccc(Cl)cc2)C=C1)N[C@H]1CCS(=O)(=O)C1 334158528 UBVFCQSAINHTQX-INIZCTEOSA-N 407.879 2.985 30 50 HFEA COC(=O)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 795050 ABYZBIHONOOAGR-YJBOKZPZSA-N 411.410 2.824 30 50 HFEA C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)oc1C)[C@@H]1CCS(=O)(=O)C1 19772081 JNIOEGMFTHNFAJ-MRXNPFEDSA-N 406.504 2.842 30 50 HFEA CCOC(=O)[C@@H]1CCCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@]45O[C@H]5[C@@H]32)C1 252346971 NNDFFLFUGPXXIM-QPSQZEPJSA-N 405.535 2.787 30 50 HFEA biogenic Cc1ccc(C#N)c(N2CCC(N3C[C@@H](COc4ccc(F)cc4)OCC3=O)CC2)n1 1857689587 SYRMJOIUEDVWRS-NRFANRHFSA-N 424.476 2.676 30 50 HFEA N#CCC1(O)CN(c2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[N+](=O)[O-])C1 170601955 SLYRSTXGWMBSMP-UHFFFAOYSA-N 422.850 2.514 30 50 HFEA C=CCOc1ccccc1C=c1sc2nc([C@@H]3COc4ccccc4O3)nn2c1=O 254658063 LJCYCPRHQNQKMT-SFHVURJKSA-N 419.462 2.776 30 50 HFEA CCOC(=O)COc1c(OC)cc(Cl)cc1[C@H]1NC(=S)NC(C)=C1C(C)=O 1123328 OINZFNUBHNZIRC-MRXNPFEDSA-N 412.895 2.672 30 50 HFEA COCC/N=C(/O)c1c[nH]nc1[C@@H]1CCCN(C(=O)[C@H]2CSc3ccccc32)C1 328608131 YDLSRNAMTQTITJ-PBHICJAKSA-N 414.531 2.956 30 50 HFEA COc1ccc(Cc2nc([C@@H]3CN(C)CCO3)n(-c3ccc(C#N)cc3)n2)cc1OC 1857723351 BUBSNMMFUAVOMH-NRFANRHFSA-N 419.485 2.750 30 50 HFEA COc1ccc(S(=O)(=O)N/N=C\c2c[nH]nc2-c2ccc(C)cc2)c(OC)c1 17081873 OKHDEJHXDXMQRC-MTJSOVHGSA-N 400.460 2.715 30 50 HFEA CCOC(=O)[C@@H]1CCCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]32)C1 252346956 MRCZGRKLFRRWMY-WSVVOBESSA-N 405.535 2.789 30 50 HFEA biogenic C=CCC(O)(CC=C)CNCc1ccc(OC)c(OC[C@H](O)CN2CCCC2)c1 14949953 ZUYKSFKIWQVQCL-HXUWFJFHSA-N 404.551 2.504 30 50 HFEA CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@@H](c3nc(-c4cccnc4)no3)C2)o1 952981336 VDDFTFQGBLIEEJ-MRXNPFEDSA-N 406.442 2.867 30 50 HFEA CN(C)c1ccc([C@H]2CC(=O)C=C(NCCc3ccc(S(N)(=O)=O)cc3)C2)cc1 4679143 AIJVSQAAGOIZBA-GOSISDBHSA-N 413.543 2.563 30 50 HFEA C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCC(=O)O)CC[C@@]43C)[C@H]1CC[C@@H]2O 253501654 UMCOPRVWQAHGFW-HMRKAPFJSA-N 418.534 2.884 30 50 HFEA COC(=O)c1cc(OC)c(OC)cc1N=CC(C#N)=[S@](=O)(O)c1ccccc1 334158606 XGNUVFLPLZVPNL-UHFFFAOYSA-N 402.428 2.705 30 50 HFEA C=CCc1cc(C(=O)N[C@@H]2C3CN4CCN(C3)CC2(c2ccccc2)C4)ccc1OC 670472117 SUYSBIFODHPECI-YRQBIXJDSA-N 417.553 2.721 30 50 HFEA C=CCOc1cccc(-c2nn3c([C@@H]4CCCN(S(C)(=O)=O)C4)nnc3s2)c1 951726747 KARIKISRUDDWDB-CQSZACIVSA-N 419.532 2.557 30 50 HFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(O)c1 13003202 OHQIKLCLEHMPDA-FQEVSTJZSA-N 401.459 2.948 30 50 HFEA C=CCC(=O)N1CCN(CC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccco2)CC1 225844121 LFHPQJFSFYDDFY-NRFANRHFSA-N 420.513 2.986 30 50 HFEA COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)N2NN=NC2=N1 1074076 UMQGYOWUFGRDHA-MRXNPFEDSA-N 406.358 2.503 30 50 HFEA C=CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]1[C@H]1CCCN12 248141551 CEBPPLHARXWWJP-VWEIPLKFSA-N 413.477 2.698 30 50 HFEA COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCC(=O)O 797869 SGRKVVWYWKGEBK-IBGZPJMESA-N 405.406 2.891 30 50 HFEA CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@]34O[C@H]4C[C@@]21C 257357661 PGSDYQPCGSZSKH-QOKKSTSESA-N 414.498 2.535 30 50 HFEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)c2c(C)cc(C)n(C)c2=O)C1 1857715081 AIZDVDRNMSUIBN-GOSISDBHSA-N 409.486 2.814 30 50 HFEA C=CCNC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1 2961655 AOMVZDYPFCINHJ-UHFFFAOYSA-N 418.515 2.818 30 50 HFEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](N(C)Cc1cc(C)no1)C2 14541652 OWSIGAIDZVPUPE-MRXNPFEDSA-N 415.563 2.544 30 50 HFEA CCN1C[C@@]2([N+](=O)[O-])C(=O)c3ccccc3[C@@]([N+](=O)[O-])(C1)[C@@H]2CC(=O)c1ccccc1 224929889 ITIAKBGSKJZALU-BVSLBCMMSA-N 423.425 2.595 30 50 HFEA C#CCCC1(CCC(=O)NCCCN(C2CC2)S(=O)(=O)c2cccc(F)c2)N=N1 2325894829 RRTLPSWLZMPBFE-UHFFFAOYSA-N 420.510 2.841 30 50 HFEA N#Cc1nc(-c2ccccc2)oc1N1CCC(S(=O)(=O)N2CCCCC2)CC1 1857799448 CVNIVVIPNSMZMP-UHFFFAOYSA-N 400.504 2.998 30 50 HFEA C=CCOc1ccc(/C=C2/C(=O)NN(c3ccc(C(=O)OCC)cc3)C2=O)cc1OC 6492060 FMLIGKMNBWQKRB-AQTBWJFISA-N 422.437 2.898 30 50 HFEA C/C(=N\N1CCOCC1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O 55455842 XOLPHTYXQYRBBC-LSHDLFTRSA-N 411.409 2.850 30 50 HFEA COc1ccc(CCN(C)CC(=O)Nc2cc(OC)c(OC)cc2C#N)cc1OC 1422828 KERAWAOYUIGVBK-UHFFFAOYSA-N 413.474 2.706 30 50 HFEA O=C(C[C@H]1S/C(=N/c2ccccc2)N(C[C@@H]2CCOC2)C1=O)NCC(F)(F)F 1875265360 PXZXMFPWFRKGJM-XQQLOBIOSA-N 415.437 2.723 30 50 HFEA C#CCCC1(CCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3C)c2)N=N1 2325894887 WIRMRXUGPIVRHE-HEHNFIMWSA-N 401.492 2.794 30 50 HFEA CC(C)NC(=O)C1CCN(C2CCN(Cc3ccc(C#CCCO)cc3)CC2)CC1 55088834 BZBHCCGPDSYADM-UHFFFAOYSA-N 411.590 2.622 30 50 HFEA COc1ccc(N2CCN(CC(=O)Nc3cc(OC)c(OC)cc3C#N)C[C@@H]2C)cc1 55227766 BURCFVZBMZMREF-INIZCTEOSA-N 424.501 2.733 30 50 HFEA C#CCCC1(CCC(=O)N2CCC(C(=O)c3ccc4c(c3)NC(=O)CO4)CC2)N=N1 2325894874 VNGFXOJSGKULNL-UHFFFAOYSA-N 408.458 2.795 30 50 HFEA CC(C)(C)OC(=O)NC1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 169747177 JGRVQSYVAOLRKS-UHFFFAOYSA-N 403.332 2.874 30 50 HFEA in-vitro C#CCN(Cc1ccco1)Cc1cnc(S(C)(=O)=O)n1Cc1ccccc1F 19770313 OXQRZIXLQLFXOK-UHFFFAOYSA-N 401.463 2.702 30 50 HFEA C[C@H](NC(=O)C[C@@H]1CC[C@H](C#N)C1)C1CCN(C(=O)c2cnc3[nH]cnc3c2)CC1 1875352742 CKGLLXZEFWSIMD-XHSDSOJGSA-N 408.506 2.645 30 50 HFEA O=C1c2cccc3cccc(c23)C(=O)N1CCS(=O)(=O)OCC(F)(F)C(F)F 6147636 UGBZZLNIVBOOEX-UHFFFAOYSA-N 419.352 2.683 30 50 HFEA Cc1ccc(S(=O)(=O)NC2=C([n+]3ccccc3)C(=O)c3ccccc3C2=O)cc1 6812463 QVWURLONKTXWHO-UHFFFAOYSA-O 405.455 2.509 30 50 HFEA CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@]21C 257359372 ZWEFPCOQVDIOJD-QRQLHSNYSA-N 418.530 2.598 30 50 HFEA O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1 5595919 WLHWWGUWSQOJDY-MRXNPFEDSA-N 402.790 2.819 30 50 HFEA C=CCN1C(=O)[C@@](O)(CC(=O)c2c(C)n[nH]c2C)c2cc(Br)ccc21 1110389 TWLFOXNXCMUULB-GOSISDBHSA-N 404.264 2.782 30 50 HFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccc(N(C)C)cc2)cc1 9009918 QREVOHQHMJNCFF-HXUWFJFHSA-N 410.470 2.722 30 50 HFEA COC(=O)CO/N=C(\C(=O)Sc1nc2ccccc2s1)c1csc(N)n1 21992466 OAMJLTUHASKYSM-UNOMPAQXSA-N 408.486 2.548 30 50 HFEA in-vitro O=C1Oc2ccccc2C(=O)/C1=C/N1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)N=C1S 34911928 KXTVNDRZJDUZGB-CEUHLDMKSA-N 421.390 2.750 30 50 HFEA CC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccc1OCC(=O)NCCc1ccccc1 1122644 RXGPWOXPENKTFO-QFIPXVFZSA-N 407.470 2.641 30 50 HFEA COc1cccc(CN2CCN(Cc3ccc(C#CC(C)(C)O)cc3)C[C@@H]2CCO)c1 19781950 KBXDZVNIBTUINZ-DEOSSOPVSA-N 422.569 2.886 30 50 HFEA C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccccc3C)cc2)C1 4454445 ZXGMIDWNOWPGTB-QGZVFWFLSA-N 407.470 2.668 30 50 HFEA Cn1c(=O)c2c(nc(N/N=C/c3ccc(Cl)cc3)n2Cc2ccccc2)n(C)c1=O 4527928 ZVADSUILRWKECD-FSJBWODESA-N 422.876 2.581 30 50 HFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccn2)cc1 13553032 OEXNFBWPKMNNTN-HXUWFJFHSA-N 418.453 2.955 30 50 HFEA C#CCn1/c(=N/C(=O)c2ccc3c(c2)OCCO3)sc2cc(OC)c(OC)cc21 13810628 AJHILFAEIMINGQ-DQRAZIAOSA-N 410.451 2.866 30 50 HFEA O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(I)cc1)[C@H]1C=C[C@H]2C12CC2 105209618 NJDZIZYSGJRXKN-OEARENNWSA-N 418.234 2.822 30 50 HFEA Cc1c(C(=O)N(C)C)sc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C#N 2101251 GJVHJUFBMDLMCH-UHFFFAOYSA-N 403.376 2.699 30 50 HFEA C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1OCC 15822942 NZFPHYPUSWAYMH-QINSGFPZSA-N 408.385 2.903 30 50 HFEA COCCCn1nccc1[C@H]1OCC[C@@H]1/C(O)=N/CCc1nc(-c2ccccc2)n[nH]1 328605602 ODGQLZMGAXGZBS-PXNSSMCTSA-N 424.505 2.982 30 50 HFEA N#Cc1c2c([nH]c(=NCc3cnc(N4CCOCC4)s3)c1C#N)CCCCCC2 2325741800 GJXABZPDURNQJX-UHFFFAOYSA-N 408.531 2.811 30 50 HFEA C[C@H](Oc1ccc(Br)cc1)C(=O)O/N=C(\N)c1ccc([N+](=O)[O-])cc1 5060129 RHJAZKPKHYDMLJ-JTQLQIEISA-N 408.208 2.988 30 50 HFEA Cc1cccc(CN2CCN(Cc3ccc(C#CC(C)(C)O)cc3)C[C@@H]2CCO)n1 20599926 SRCOANXAABQVMP-DEOSSOPVSA-N 407.558 2.581 30 50 HFEA COC(=O)/C=C1\S/C(=N/S(=O)(=O)c2ccccc2)N(c2ccccc2)C1=O 102766590 XJTJYBPYQPVUAR-PYJMFKHCSA-N 402.453 2.568 30 50 HFEA Cc1cc(C(F)(F)F)nn1C[C@@H](C)C(=O)N1N=C(C(F)F)C[C@]1(O)C(F)F 6787428 MMRVAUAUIGCWFY-UANNBLPKSA-N 404.286 2.654 30 50 HFEA C=CCC(O)(CC=C)CNC(=O)[C@H]1CCCN1c1nc(C)c2cc(OC)ccc2n1 14878772 REFHOVSDYAJJOK-HXUWFJFHSA-N 410.518 2.915 30 50 HFEA N#Cc1ccc(C(=O)N2CC[C@@](c3nc(-c4ccccn4)no3)(C(F)(F)F)C2)[nH]1 952894947 VIIGRBPBAIACKS-QGZVFWFLSA-N 402.336 2.678 30 50 HFEA COc1ccc(/C(N)=N/OC(=O)COc2ccc(Br)cc2)cc1OC 4899266 PZHZVOGDMPNEBO-UHFFFAOYSA-N 409.236 2.709 30 50 HFEA N/C(=N\OC(=O)c1cccc(I)c1)c1cccc([N+](=O)[O-])c1 16512786 QRTNODCCNSGACL-UHFFFAOYSA-N 411.155 2.677 30 50 HFEA Cc1nc2ncnn2c(C)c1CCC(O)=Nc1ccc(N2C[C@H](C)O[C@H](C)C2)nc1 328590317 UCCQMLKNCLFFSD-OKILXGFUSA-N 409.494 2.971 30 50 HFEA C=CCc1ccc(OCCOc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)c(OC)c1 2977644 VMGWAWHSNZKFKW-UHFFFAOYSA-N 422.437 2.631 30 50 HFEA COc1ccccc1CC(=O)N1CCO[C@]2(CCN(Cc3ccc(C#N)cc3)C2)C1 1857692148 QOWXFNWPWYIBBE-DEOSSOPVSA-N 405.498 2.613 30 50 HFEA COc1cc(/C=N/N=C/c2cn(O)c3ccccc3[n+]2=O)cc(Br)c1O 367861410 SZUCVPXNKXVASA-AWQFTUOYSA-O 418.227 2.723 30 50 HFEA COc1cccc([C@H]2C(C(=O)OCC[N+](=O)[O-])=C(N)SC3=C2C(=O)CCC3)c1 2729502 KGGHLRLXBSKQQI-OAHLLOKOSA-N 404.444 2.523 30 50 HFEA COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc(Br)c1OC 105214919 WVPXDLOYWIDJSQ-SVSZDKMXSA-N 419.275 2.997 30 50 HFEA CC(=O)N(CCc1ccccc1)CC(=O)N1C[C@H](/N=C(/C)O)CC[C@@H]1C(F)(F)F 328596292 CQYUYHUIKGLZRZ-QZTJIDSGSA-N 413.440 2.976 30 50 HFEA C=C(C)CN(CC)C(=O)C[C@@]1(c2ccccc2OC)CC(=O)N(CCCOC)C1=O 14993557 WMPLOFTZPSJPKO-QHCPKHFHSA-N 416.518 2.543 30 50 HFEA COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC(=O)O)c(OC)c1 18204435 BYSHIWRGQIKOMN-LJQANCHMSA-N 411.410 2.757 30 50 HFEA CC(C)(C)OC(=O)N1CCN(c2ccc(N)cc2B2OC(C)(C)C(C)(C)O2)CC1 170003521 CZHCSXOCGHQSLA-UHFFFAOYSA-N 403.332 2.625 30 50 HFEA C#CCCN(C)CC(=O)N1CC[C@](c2nc(-c3cccc(F)c3)no2)(C(F)(F)F)C1 952893140 LERKWKIWIGXTPC-IBGZPJMESA-N 424.398 2.863 30 50 HFEA C[C@H](NC(=O)C[C@@H]1CC[C@@H](C#N)C1)C1CCN(C(=O)c2cnc3[nH]cnc3c2)CC1 1875352739 CKGLLXZEFWSIMD-ARFHVFGLSA-N 408.506 2.645 30 50 HFEA COc1ccc(C(=O)/C=C(\O)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 4884477 VBFKUBCYJIHUMZ-UYRXBGFRSA-N 407.426 2.756 30 50 HFEA C=CCn1c(=N)c(C(=O)NCCc2ccccc2)cc2c(=O)n3cc(C)ccc3nc21 100627530 ZVXHFCYWVGEQQD-UHFFFAOYSA-N 413.481 2.596 30 50 HFEA CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3C(=O)C[C@@]21C 1772491987 SPIVOPLBPNOFTQ-OBDLUUPQSA-N 414.498 2.727 30 50 HFEA C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)NCC(=O)O)CC[C@@]43C)[C@H]1CC[C@H]2O 2081060618 UMCOPRVWQAHGFW-AFYKMBCFSA-N 418.534 2.884 30 50 HFEA O[C@@H]([C@H]1CCCCN1CC#CCN1CCCC[C@H]1[C@@H](O)C(F)(F)F)C(F)(F)F 2325710390 UBLPYWFGNAQULX-SYMSYNOKSA-N 416.406 2.545 30 50 HFEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](N1CCN(C(C)C)CC1)C2 23354243 KFYSNBSUFKTHOP-FQEVSTJZSA-N 413.610 2.969 30 50 HFEA C=CCOc1cccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nncn3n2)c1 33088125 IZTHNRSCYVQTKF-MRXNPFEDSA-N 401.430 2.657 30 50 HFEA C=C(C)COc1ccc([C@@H](CC(=O)OC)c2c(O)cc(C)n(CC(=O)O)c2=O)cc1 217614020 WVXQGCAYJZZGFI-QGZVFWFLSA-N 415.442 2.597 30 50 HFEA biogenic COc1ccc(N2CCN(CC(=O)Nc3cc(OC)c(OC)cc3C#N)C[C@H]2C)cc1 55227762 BURCFVZBMZMREF-MRXNPFEDSA-N 424.501 2.733 30 50 HFEA C=CCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 2966328 YCFDKNNUORJUKV-UHFFFAOYSA-N 423.332 2.942 30 50 HFEA CC(=O)c1cccc(NC(=O)C[C@H]2S/C(=N\N=C\c3cccs3)NC2=O)c1 13140498 YVCGXKSVCZMSMF-GDXCHIGESA-N 400.485 2.901 30 50 HFEA C=CCn1c(=N)c(C(=O)NCCc2ccccc2)cc2c(=O)n3cccc(C)c3nc21 100680742 QAOBCSTVPWLHNO-UHFFFAOYSA-N 413.481 2.596 30 50 HFEA CCOP(=O)(OCC)C(=NOC(=O)c1ccccc1Br)C(N)=O 252677856 ACGXWCFUHSBTCG-UHFFFAOYSA-N 407.157 2.671 30 50 HFEA C=CCC1(CC=C)CCCN1C(=O)C[C@@H]1C(=O)NCCN1Cc1ccccc1OC 11841161 HWYWZIDZFPEFAL-HXUWFJFHSA-N 411.546 2.899 30 50 HFEA C#CCN(Cc1ccco1)C(=O)Cn1cc(NC(=O)CCc2ccccc2OC)cn1 14966456 SDIGEQLUPJLTOQ-UHFFFAOYSA-N 420.469 2.718 30 50 HFEA C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3ccncc3)ccc2O1 17886502 ZVFCGOCBHFSXBO-QVKFZJNVSA-N 421.497 2.935 30 50 HFEA C/C(=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1)c1ccccc1 19880992 ZGJZFNNZOZYBNN-MYYYXRDXSA-N 402.458 2.502 30 50 HFEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)CCc2csc(=N)[nH]2)C1 1857716066 VDFNYRIJLACJMJ-OAHLLOKOSA-N 400.504 2.686 30 50 HFEA CC(=O)O[C@@H]1[C@H](OC(=O)[C@@]2(C)O[C@H]2C)c2c(ccc3ccc(=O)oc23)OC1(C)C 4731156 LNVSQOCOMICZRK-DVOJPAJDSA-N 402.399 2.657 30 50 HFEA biogenic C=CCOc1ccccc1[C@@H]1CC(=O)Nc2c1c(C)nn2-c1ccc2nncn2n1 35476252 JOLMMLPUMPGNEY-HNNXBMFYSA-N 401.430 2.657 30 50 HFEA N#Cc1cccc(CN2C[C@@H]3[C@H](CNC(=O)c4cncc(F)c4)[C@H]4CC[C@]3(C2)O4)c1 1857717415 OLHUTYMAMAKJQU-ZZLPTCMGSA-N 406.461 2.502 30 50 HFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(O)c(OC)c1 2757751 JLAKJAKHCGENPU-LJQANCHMSA-N 417.458 2.567 30 50 HFEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](N(C)CCc1ccccc1)C2 14539487 HHOOJBGTSMFRJP-HXUWFJFHSA-N 408.546 2.573 30 50 HFEA COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc(Br)c1O 252428467 GLYSNSDSEJUSBR-YYHUAWOPSA-N 417.259 2.550 30 50 HFEA COCC/N=C(/O)c1c[nH]nc1[C@H]1CCCN(C(=O)c2noc3c2CCCCC3)C1 328605439 NQPQOBIBXUBIPB-AWEZNQCLSA-N 415.494 2.637 30 50 HFEA CCN(CC(=O)Nc1ccc2c(c1)OCCO2)[C@H](C)C(=O)Nc1ccc(C#N)cc1 1857527491 YJSDCCAGQLNSML-OAHLLOKOSA-N 408.458 2.617 30 50 HFEA COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(N)=S)cc1 2544036 NGBVZCYUFDSVOR-DJKKODMXSA-N 408.277 2.844 30 50 HFEA O=C(N1CCC2(CC1)OCCO2)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F 3110278 ICARTTFDDMOKMK-LBPRGKRZSA-N 417.224 2.547 30 50 HFEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccn1)c1ccc2c(c1)OCO2 5491587 ZSSAYXYKCORFPW-FQEVSTJZSA-N 415.405 2.984 30 50 HFEA CN1C(=O)/C(=N/OC(=O)c2ccccc2I)c2ccccc21 15745757 AWXKHCRFTZVVMR-NBVRZTHBSA-N 406.179 2.829 30 50 HFEA O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C/C1=C/c1ccc([N+](=O)[O-])cc1 31719235 SSAMIOWVUGBIJK-VULZFCBJSA-N 414.395 2.968 30 50 HFEA in-vitro COC(=O)COc1ccc2c(c1)O/C(=C/c1cc(OC)cc(OC)c1OC)C2=O 217953720 XNGVAMGRJPMTKO-CAOOACKPSA-N 400.383 2.880 30 50 HFEA biogenic O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(F)cc1)c1cccs1 6813628 GKKSRIBQCIDNPV-SFHVURJKSA-N 416.474 2.798 30 50 HFEA COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCO)cc1OC 5595679 MYHVSWQJWCPVGE-GOSISDBHSA-N 417.845 2.928 30 50 HFEA O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1F)c1ccccc1 17139063 PMZMFBSZGGMYPE-HXUWFJFHSA-N 410.445 2.736 30 50 HFEA N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1 43199890 ZVHNDZWQTBEVRY-UHFFFAOYSA-N 414.469 2.977 30 50 HFEA investigational COC[C@@H](NCc1cc(O)n2ncc(C#N)c2n1)c1cccc(Br)c1 1460662472 UIPYQOSSKQISOM-OAHLLOKOSA-N 402.252 2.546 30 50 HFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 5062202 KCEDIQQNNYBILH-GOSISDBHSA-N 412.398 2.564 30 50 HFEA C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(Cc3ccc(O)c(OC)c3)CC2)C1=O 14879150 MMMXDPTYWMMSJG-QFIPXVFZSA-N 401.507 2.890 30 50 HFEA Cn1c(=O)c2c(nc(N/N=C\c3ccccc3)n2Cc2ccc(Cl)cc2)n(C)c1=O 71782591 NWZKGQMXEVDMPS-FMCGGJTJSA-N 422.876 2.581 30 50 HFEA C#CC/N=C(/O)CN1CCN(C(=O)c2cc(Cl)cc(Br)c2F)CC1 328591752 FFTUHXATQRZSKZ-UHFFFAOYSA-N 416.678 2.589 30 50 HFEA COCCn1cc([C@H]2OCC[C@@H]2/C(O)=N/Cc2nc3cc(OC)ccc3n2C)cn1 328604995 LTHOUKGQEUEGIM-OXJNMPFZSA-N 413.478 2.659 30 50 HFEA COCC/N=C(/O)c1c[nH]nc1[C@@H]1CCCN(C(=O)c2noc3c2CCCCC3)C1 328605440 NQPQOBIBXUBIPB-CQSZACIVSA-N 415.494 2.637 30 50 HFEA O=C(N=C1C=CC(=C(O)NCc2ccccc2Cl)C=C1)N[C@H]1CCS(=O)(=O)C1 334158254 BJVWAJQWIAOCEV-INIZCTEOSA-N 421.906 2.663 30 50 HFEA Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(Cl)cc1)C1=C(N2)c2ccccc2C1=O 974458 GNWIPWSWQNAJNM-HNNXBMFYSA-N 405.841 2.902 30 50 HFEA N#Cc1ccccc1NC(=O)CN1C(=O)CN(c2ccc(Br)cc2)C1=O 16425148 GQJDNIRMIZTQCN-UHFFFAOYSA-N 413.231 2.728 30 50 HFEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N3CCC[C@@H]3CO)nc2c1=O 72423754 AYYPURQXXPKMBQ-CQSZACIVSA-N 412.877 2.599 30 50 HFEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1)c1ccccc1 19884614 WUEBEWCEWILXKU-NRFANRHFSA-N 406.482 2.987 30 50 HFEA COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](CC(C)C)C(=O)NO)cc1 3808311 VKUYLANQOAKALN-LJQANCHMSA-N 406.504 2.806 30 50 HFEA in-vitro N#Cc1c(SCC(=O)NCc2ccccc2Cl)sc2c(=O)[nH]c(O)nc12 4987703 QMUJTRQBHHTAEM-UHFFFAOYSA-N 406.876 2.624 30 50 HFEA COc1ccc(/C=C2\S/C(=N\S(=O)(=O)c3ccc(C)cc3)NC2=O)cc1OC 16667395 GZYTUYZGSXFIEB-BOPFTXTBSA-N 418.496 2.961 30 50 HFEA C=CCCn1cc(-c2nc(CCn3ccnc3)nn2CCOc2ccccc2C)nn1 1875349040 KWHOEZAHTSJNSK-UHFFFAOYSA-N 418.505 2.939 30 50 HFEA C[C@H](O/N=C1/c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)O 104208961 QVUKDFLCLHHSTK-HYDJPNPYSA-N 402.275 2.634 30 50 HFEA COc1ccc(CNC(=O)C2CCN(C(=O)c3ccc(C#CC(C)(C)O)o3)CC2)cc1 1506407527 SOUMKCHPOVTPKA-UHFFFAOYSA-N 424.497 2.579 30 50 HFEA C#CCCC1(CCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)c(OC)c2)N=N1 2325894794 QETMUSFLLAPKGV-UHFFFAOYSA-N 404.492 2.774 30 50 HFEA CC(=O)C1=C(C)OC(N)=C(C(=O)OCc2ccccc2)[C@]12C(=O)Nc1ccccc12 705964 OMNYSBVSKZLENY-HSZRJFAPSA-N 404.422 2.683 30 50 HFEA biogenic CCCCOc1c(I)cc(/C=N/NC(N)=S)cc1OC 2754063 RRRUZEQLVRGUCI-LZYBPNLTSA-N 407.277 2.646 30 50 HFEA C=CCNC(=O)c1cn(C[C@@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 14956353 NOURTUCSCYVPIL-SFHVURJKSA-N 415.534 2.786 30 50 HFEA O=C(CCc1ccccc1)N1CCC(/C(O)=N/[C@@H](CO)CN2CCCCC2)CC1 328591688 OTSIIOGOSUYWQN-OAQYLSRUSA-N 401.551 2.661 30 50 HFEA C/C(Cl)=C\Cn1c(N/N=C/c2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C 9329125 OBKNJSFAQBEFJH-WRNZLZEGSA-N 421.288 2.676 30 50 HFEA CC1(C)CC(=O)C=C(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)NCCc2ccccc2)O1 299787214 ZTUJQQBWCSAIJN-LJQANCHMSA-N 410.514 2.626 30 50 HFEA NS(=O)(=O)c1cc(N=C(O)CCc2nnc(-c3ccc(Cl)cc3)o2)ccc1O 328590527 IJMQUXXBQAEKGN-UHFFFAOYSA-N 422.850 2.964 30 50 HFEA COCC/N=C(/O)c1c[nH]nc1[C@@H]1CCCN(C[C@@H](O)c2cc(F)ccc2F)C1 328603739 HAFCGIGRYRIPKQ-FZKQIMNGSA-N 408.449 2.552 30 50 HFEA C=CCOc1ccccc1CN1CCc2nnc([C@@H](C)NC(=O)c3ccco3)n2CC1 12034789 KSNOEPJIKHGJPD-QGZVFWFLSA-N 421.501 2.985 30 50 HFEA COCc1cc(C)nc(SCC(=O)Nc2ccccc2N2CCOCC2)c1C#N 4998805 HOBYYQVGRCHARI-UHFFFAOYSA-N 412.515 2.976 30 50 HFEA CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1 169745836 QPYOLSJFOCIOHK-UHFFFAOYSA-N 416.327 2.679 30 50 HFEA in-vitro CCOc1cc(B2OC(C)(C)C(C)(C)O2)c(F)c(B2OC(C)(C)C(C)(C)O2)c1C#N 216704317 SXIHDERGYDPGOW-UHFFFAOYSA-N 417.095 2.694 30 50 HFEA N#Cc1cccc(C(=O)N2C[C@@H](c3ccc4c(c3)OCO4)[C@@H]3[C@H]2C2CCN3CC2)c1 95385480 DUDKPWHIIYAKEA-WWPVKYPJSA-N 401.466 2.989 30 50 HFEA CC1(C)O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)O)O1 253499374 FRRZIPPXTFWZML-WQJBAKGXSA-N 402.487 2.850 30 50 HFEA biogenic C#CCN1C(=O)[C@@](O)(CC(=O)c2ccc(OC)cc2)c2cc(Br)ccc21 1131049 NKHOPOWAOIHKBP-HXUWFJFHSA-N 414.255 2.898 30 50 HFEA CCN(C)[C@H]1CCN(c2cc(N3CC[C@H](N(C)CC)C3)c([N+](=O)[O-])cc2C#N)C1 1875256874 VIQQFSDSSMENTE-ROUUACIJSA-N 400.527 2.527 30 50 HFEA C=C(Cl)Cn1c(=O)c(CN[C@@H]2CCS(=O)(=O)C2)cc2ccc(SC)cc21 12217559 RDRLYHFDALRGIS-OAHLLOKOSA-N 412.964 2.753 30 50 HFEA CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C 257359371 ZWEFPCOQVDIOJD-NYGDBNFPSA-N 418.530 2.598 30 50 HFEA CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)[C@]34O[C@@H]4C[C@@]21C 257355373 AKLZIVBMEYUYMY-XXEWKJFESA-N 416.514 2.759 30 50 HFEA COc1ccccc1/N=C1\S[C@H](CC(=O)NC2CC2)C(=O)N1CC1=CCCOC1 1875258800 CMTRWXZPFBKTHI-GLEDVZQVSA-N 415.515 2.642 30 50 HFEA C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccncc3)ccc2O1 13123410 ZVFCGOCBHFSXBO-VFNWGFHPSA-N 421.497 2.935 30 50 HFEA COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2[C@@H](O)C[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]21 118919422 ZYDNRZOTRVTMRC-RVHPLBSYSA-N 416.514 2.964 30 50 HFEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NCc1ccc(C)o1)C2 14533764 CFOCITCMHBZVFG-INIZCTEOSA-N 400.548 2.807 30 50 HFEA Cc1cccc(CN2CCN(Cc3ccc(C#CC(C)(C)O)cc3)C[C@H]2CCO)n1 104371187 SRCOANXAABQVMP-XMMPIXPASA-N 407.558 2.581 30 50 HFEA CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 253498268 ITRJWOMZKQRYTA-TZCXMLSTSA-N 402.487 2.561 30 50 HFEA biogenic O=C(C[C@H]1S/C(=N/c2ccsc2)N([C@H]2CCOC2)C1=O)NCC(F)(F)F 1875265353 MFOVVRLQGUYTID-ZYVPBZJSSA-N 407.439 2.537 30 50 HFEA N=c1nc2c(c[nH]1)CC[C@]21CCCN(C(=O)CC2=C(c3ccccc3)CCC2=O)C1 2356154856 NAFCDSKQVNRBIF-DEOSSOPVSA-N 402.498 2.902 30 50 HFEA O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccnc1)c1ccc2c(c1)OCCO2 703050 IOPVCVGKPQTQJE-OXQOHEQNSA-N 422.437 2.610 30 50 HFEA N#Cc1cccc(NC(=O)CN2C(=O)N[C@@H](c3ccc(Cl)cc3)C3=C2COC3=O)c1 169757906 XLKLATJGQLGQDZ-IBGZPJMESA-N 422.828 2.728 30 50 HFEA Cn1cc(C#N)cc1C(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2F)CC1 952974980 LMYAIKJWXZJCFO-UHFFFAOYSA-N 402.857 2.971 30 50 HFEA C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(NC(C)=O)cc3)c2C)C(=O)NC1=S 1177777 ADENTZDFZJGPIY-XDHOZWIPSA-N 422.510 2.865 30 50 HFEA COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCC(=O)O 797868 SGRKVVWYWKGEBK-LJQANCHMSA-N 405.406 2.891 30 50 HFEA O=[N+]([O-])c1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)o1 13152554 VQYZZPLRCWHTKJ-CPNJWEJPSA-N 400.443 2.799 30 50 HFEA COc1ccc(CN2CCN(CCOc3ccccc3C#N)CC2)c(OC)c1OC 20324911 VJXZOYZRVOMHIA-UHFFFAOYSA-N 411.502 2.781 30 50 HFEA CCOC(=O)c1cc(C(=O)Nc2sc(C(=O)N(CC)CC)c(C)c2C#N)n(C)n1 2735690 YCULHSNTBFIGMB-UHFFFAOYSA-N 417.491 2.573 30 50 HFEA CC1(C)CC(=O)C2=C(C1)N(Cc1cccnc1)C(=O)[C@]2(NC(=O)C1CC1)C(F)(F)F 3105403 WPKXWWYAXLUMFF-FQEVSTJZSA-N 421.419 2.894 30 50 HFEA C=CCO[C@@H]1CCN(C(=O)C23CCC(C(=O)N4CC[C@@H](OCC=C)C4)(CC2)CC3)C1 2325750091 BMYQTPXMURLMRM-LMHXZZLNSA-N 416.562 2.934 30 50 HFEA Cc1c(N2C(=O)CS/C2=N\N=C\c2ccccc2)c(=O)n(-c2ccccc2)n1C 4482673 GKCYQPCIGLIJOM-ISURTVLTSA-N 405.483 2.954 30 50 HFEA N#CCOc1ccc(C2=NO[C@@H]3[C@H]4C[C@H]([C@@H]5C(=O)N(c6ccccc6)C(=O)[C@@H]54)[C@H]23)cc1 252430845 OBVYLNOOHNFOAS-AUTRXYTDSA-N 413.433 2.764 30 50 HFEA N#Cc1cccc(CN2CCC(N3C[C@H](COc4ccc(F)cc4)OCC3=O)CC2)c1 299798123 VOQMDAJSMZYPTD-HSZRJFAPSA-N 423.488 2.968 30 50 HFEA Cn1c(=O)c2c(nc(SCCCCC#N)n2Cc2ccccc2Cl)n(C)c1=O 2838554 QMOLXIROHOXSLC-UHFFFAOYSA-N 417.922 2.921 30 50 HFEA COc1cccc([C@@H]2C(C(=O)OCC[N+](=O)[O-])=C(N)SC3=C2C(=O)CCC3)c1 2729501 KGGHLRLXBSKQQI-HNNXBMFYSA-N 404.444 2.523 30 50 HFEA COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1Cn1cc([N+](=O)[O-])cn1 2792352 QPWDWCWGSWNKGW-CGOBSMCZSA-N 423.405 2.981 30 50 HFEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N[C@H](C)COC)nc2c1=O 72438637 XWTRGDSAYQPNNP-CYBMUJFWSA-N 400.866 2.767 30 50 HFEA CCCCCCCCCCOCCCN(CCS(=O)(=O)O)C(=O)/C=C/C(=O)O 102311254 XBBJSBBBZUNXSA-VAWYXSNFSA-N 421.556 2.891 30 50 HFEA COc1ccc(CNC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)cc1 4945427 OQFRZUJYOPCCBN-UHFFFAOYSA-N 401.469 2.584 30 50 HFEA C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)C1=O 11972164 XTGHLRHMUOREAD-JOCHJYFZSA-N 413.474 2.544 30 50 HFEA O=C([C@H]1CCCO1)N1CCN(C/C(O)=N/c2nc(-c3ccccc3)cs2)CC1 20530466 KEIQJAMKTBBFMY-QGZVFWFLSA-N 400.504 2.721 30 50 HFEA COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C\c2ccc(OCC(N)=O)cc2)C1=O 100088517 GVLQMQUZQKHLRZ-UNOMPAQXSA-N 406.438 2.736 30 50 HFEA C=C1C(=O)O[C@@H]2C=C(C)[C@@H](O)CC=C(C)C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@@H]12 1772820308 DULROFCOEMAPJD-LLOYHHCISA-N 404.459 2.553 30 50 HFEA C=CCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)cc1OC 4535275 BGVXJJLLTLNGFF-QGZVFWFLSA-N 423.469 2.837 30 50 HFEA CCOc1ccc(NC(=O)C[C@H]2S/C(=N\N=C\c3ccc(C)o3)NC2=O)cc1 5101900 NCXCHUYBFNGQTR-MBTVCVBTSA-N 400.460 2.937 30 50 HFEA COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCO)cc1OC 5595681 MYHVSWQJWCPVGE-SFHVURJKSA-N 417.845 2.928 30 50 HFEA COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C)C)c1 19788867 BRNDBUVETYXULA-FQEVSTJZSA-N 410.470 2.844 30 50 HFEA O=S(=O)(c1ccc(N/C(S)=N\Cc2ccc(F)cc2)cc1)N1CCOCC1 2857057 ZLPUHKILNCUFLV-UHFFFAOYSA-N 409.508 2.745 30 50 HFEA C=C(C)CN1C(=O)[C@]2(N[C@H](C)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)c2ccccc21 15319355 KNTDJJMNRXBLGP-OKFIXCSWSA-N 401.466 2.602 30 50 HFEA CC(C)(C)OC(=O)N1CCN(c2cc(Br)ccc2C#N)C[C@H]1C(=O)O 169725872 NEAFKSWNKVOOBK-AWEZNQCLSA-N 410.268 2.831 30 50 HFEA COCC/N=C(/O)c1c[nH]nc1[C@@H]1CCCN(C(=O)c2c(F)cc(C#N)cc2F)C1 328606933 UBAMMVGLGPSSBC-CYBMUJFWSA-N 417.416 2.530 30 50 HFEA C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc([N+](=O)[O-])cc3)c2C)C(=O)NC1=S 13546406 YYRMUMFVZQOXCN-BOPFTXTBSA-N 410.455 2.815 30 50 HFEA C=C(C)COc1ccc([C@H]2CC(=O)Oc3c(C(=O)OCC)c[nH]c(=O)c32)cc1OC 217837951 SPHHBYQFQGVFNN-CQSZACIVSA-N 413.426 2.956 30 50 HFEA biogenic O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccnc1)c1ccc2c(c1)OCCO2 703051 IOPVCVGKPQTQJE-JXFKEZNVSA-N 422.437 2.610 30 50 HFEA CN/C(=N\c1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2ccccc2F)C1=O 4524471 TUBZRCPPYDCATH-MRXNPFEDSA-N 401.419 2.827 30 50 HFEA CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@@H](Nc3ccc4c(c3)OCCO4)C2)o1 12307862 DVMZCNNYHFAYKF-QGZVFWFLSA-N 410.470 2.890 30 50 HFEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(O)c1 33834297 QAMQWUITDSRAEF-LLSQANQASA-N 413.470 2.958 30 50 HFEA CC1(C)CC(=O)C=C(C(=O)N2CCC[C@H](N3CCN(c4ccccc4F)CC3)C2)O1 55360752 PIXOKULTOGZMPM-KRWDZBQOSA-N 415.509 2.591 30 50 HFEA COc1ccc(CN2CC3(CCN(OC(=O)C(C)(C)C)CC3)C(=O)CC2=O)cc1 169620394 ZOVSSVSOQWPPAA-UHFFFAOYSA-N 402.491 2.583 30 50 HFEA CN(C)c1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1Br 245226702 IVBZAGPXOHXALC-LFFCVRFYSA-N 414.303 2.902 30 50 HFEA C[C@H](NC(=O)C[C@H]1CC[C@H](C#N)C1)C1CCN(C(=O)c2cnc3[nH]cnc3c2)CC1 1875352741 CKGLLXZEFWSIMD-JYJNAYRXSA-N 408.506 2.645 30 50 HFEA Cc1c(CN2CCCN(C(=O)Cn3c(C)nc4ccccc43)CC2)cc(C#N)n1C 1775979972 QMZOXHQXUAVOIM-UHFFFAOYSA-N 404.518 2.598 30 50 HFEA COc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)cc1OCc1ccccc1 5605313 KTYKTOYUSLOGIA-RYFGYPJOSA-N 413.455 2.670 30 50 HFEA C=CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nnc(C)n3n2)cc1 21726453 GSZXEPKMQTWDRH-QGZVFWFLSA-N 415.457 2.966 30 50 HFEA Cc1ccc(S(=O)(=O)/N=C2\S/C(=C3\C(=O)Nc4ccccc43)C(=O)N2C)cc1 22064344 VNWYFFOULTZIKW-FMLONXJGSA-N 413.480 2.608 30 50 HFEA C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@H]1c1ccc(OCC)cc1 245298325 ZVCQMZVSCUJDOL-SRYPRDQNSA-N 416.470 2.584 30 50 HFEA C=CCO[C@H]1CCN(C(=O)C23CCC(C(=O)N4CC[C@H](OCC=C)C4)(CC2)CC3)C1 2325750090 BMYQTPXMURLMRM-CSKPTYFESA-N 416.562 2.934 30 50 HFEA N/C(=N\c1nc(O)cc(C(F)(F)F)n1)Nc1ccc(I)cc1 15745805 UTONCWYNWJNGMN-UHFFFAOYSA-N 423.136 2.864 30 50 HFEA COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 19883114 MWWMMAYDFRBHRT-NRFANRHFSA-N 422.481 2.606 30 50 HFEA N#Cc1ccc(S(=O)(=O)Nc2ccc(-n3ccnc3)nc2)cc1Br 225713219 GELBZBPWQPIXGP-UHFFFAOYSA-N 404.249 2.702 30 50 HFEA O=C1Oc2ccccc2C(=O)/C1=C\Nc1cccc(-c2n[nH]c(Cn3ccnc3)n2)c1 828327282 MXAPVAIFSRHPNP-GZTJUZNOSA-N 412.409 2.814 30 50 HFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@@H]1c1ccccc1 2106941 GFOSVANUCMFTKO-MTGKDYNDSA-N 420.490 2.866 30 50 HFEA C=C(C)CN(CC)C(=O)C[C@]1(c2ccccc2OC)CC(=O)N(CCCOC)C1=O 14993559 WMPLOFTZPSJPKO-HSZRJFAPSA-N 416.518 2.543 30 50 HFEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(F)cc1)c1ccco1 13161721 YWGROVRGFJFBKK-IBGZPJMESA-N 414.433 2.719 30 50 HFEA C=CCN(Cc1nc(-c2cc(OC)ccc2OC)oc1C)[C@@H]1CCS(=O)(=O)C1 20784281 KWUBJMIPYRUUFC-OAHLLOKOSA-N 406.504 2.842 30 50 HFEA O=C(O)CN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(Cl)cc1 9380441 VXUPDKUIKQQPNB-MRXNPFEDSA-N 416.773 2.911 30 50 HFEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCc1ccccc1Cl)C2 14740735 KUYYLBRADWPDKO-KRWDZBQOSA-N 414.937 2.842 30 50 HFEA CC(C)(C)OC(=O)N1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2N)CC1 169977928 BJCRFNHFFQFDEA-UHFFFAOYSA-N 403.332 2.625 30 50 HFEA C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1cccnc1 1430455 LTESLUMCLKWZAI-UHFFFAOYSA-N 409.471 2.663 30 50 HFEA C=CCn1c(-c2ccc(OC)cc2)cn2cc(C(=O)N3CCSCC3)nc2c1=O 72432647 ZTJYAEQKJZVOJO-UHFFFAOYSA-N 410.499 2.547 30 50 HFEA CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]34O[C@@H]4C[C@]21C 256965442 QEBOBFQKUHEXGB-BXWVDFMPSA-N 402.487 2.513 30 50 HFEA C=CCn1c(-c2cccc(Cl)c2)cn2cc(C(=O)NC[C@@H]3CCOC3)nc2c1=O 72430478 JLLMQEOCBWUPNM-AWEZNQCLSA-N 412.877 2.769 30 50 HFEA CC[C@@H](/N=C(/O)c1cc([N+](=O)[O-])ccc1I)C(OC)OC 328596075 QVWUOYJZUWNOOJ-LLVKDONJSA-N 408.192 2.902 30 50 HFEA O=C(O)C[C@@H]1S/C(=N/N=C/c2ccc(OCc3ccc(F)cc3)cc2)NC1=O 4756080 OVPHOUFYRMRBKE-CTJICSLTSA-N 401.419 2.801 30 50 HFEA C/C(=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(C)cc1)c1ccccc1 4816166 XLACOEICUNCXQE-XYGWBWBKSA-N 416.485 2.627 30 50 HFEA CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc(Cl)c1O 13147406 ROCPNBZZAAHRMU-KJRLAJNESA-N 407.850 2.700 30 50 HFEA O=C(O)CN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(Cl)cc1 13595959 VXUPDKUIKQQPNB-INIZCTEOSA-N 416.773 2.911 30 50 HFEA Cc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C/c3cccc([N+](=O)[O-])c3)S2)cc1 16671089 LGHNYKDXHQVFTF-GDNBJRDFSA-N 403.441 2.852 30 50 HFEA COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCO)c(OC)c1 18212644 BHUKDUVHRJJPHK-SFHVURJKSA-N 417.845 2.928 30 50 HFEA Cc1nc2n(n1)C[C@@H](/N=C(/O)[C@H]1CCO[C@@H]1c1ccnn1Cc1ccccc1)CC2 328608176 YJZSRGLQMDPADX-WFXMLNOXSA-N 406.490 2.880 30 50 HFEA C=CCn1c(SCC(=O)NC(N)=O)nc2scc(-c3ccc(C)cc3)c2c1=O 1772327 DTJYSSHNONGLDI-UHFFFAOYSA-N 414.512 2.906 30 50 HFEA C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)NCC(=O)O)CC[C@@]43C)[C@H]1CC[C@@H]2O 2081060619 UMCOPRVWQAHGFW-AZOZVWOZSA-N 418.534 2.884 30 50 HFEA C#CCCC1(CCC(=O)N(CC)Cc2cccc(N3CCCS3(=O)=O)c2)N=N1 2325900438 ZACKUUXWUNLPNV-UHFFFAOYSA-N 402.520 2.931 30 50 HFEA Cc1ccc(S(=O)(=O)NC[C@@H](c2ccccc2)N2CCN(CCC#N)CC2)cc1 19771172 VTWWIGDPWGVFRD-QFIPXVFZSA-N 412.559 2.546 30 50 HFEA C#CCCC1(CCC(=O)NCc2cccc(N3C(=O)N[C@](C)(C4CC4)C3=O)c2)N=N1 2325894722 KMBTUFLCXHTYDC-OAQYLSRUSA-N 407.474 2.883 30 50 HFEA N#Cc1ccc(C(=O)N2CC[C@@H](n3cc(-c4nc(-c5ccccc5)no4)nn3)C2)cc1 169778652 YNAKBGMIZCBWFK-GOSISDBHSA-N 411.425 2.954 30 50 HFEA NC(=S)N/N=C(/CC(=O)/C=C/c1ccccc1)C(=O)NC12CC3CC(CC(C3)C1)C2 5899197 GKTOYQBZMHZAHK-VBTNYUOCSA-N 424.570 2.933 30 50 HFEA O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1F)c1cccs1 19883244 GKSKSDNRNPXFJZ-GOSISDBHSA-N 416.474 2.798 30 50 HFEA CC/N=C(/O)c1cn(-c2ccccc2)nc1[C@@H]1CCCN(S(=O)(=O)N(C)CC)C1 328605055 MCKHEAQPNONPTF-MRXNPFEDSA-N 419.551 2.573 30 50 HFEA CC#CC(=O)N1CCC([C@]2(CCC(C)C)NC(=O)N(Cc3ccccn3)C2=O)CC1 11840076 AEDGRLXGXRUDBQ-QHCPKHFHSA-N 410.518 2.570 30 50 HFEA CCN(CC)C(=O)C(=O)/C(C(=O)c1ccccc1)=C(\Nc1ccccc1)C(=O)OC 100828669 MBDZOMMZPHKNBJ-HNENSFHCSA-N 408.454 2.846 30 50 HFEA O=C(N=C1C=CC(=C(O)NCCC2=CCCCC2)C=C1)N[C@H]1CCS(=O)(=O)C1 334157927 PXOXBZNCAVWTBN-SFHVURJKSA-N 405.520 2.700 30 50 HFEA COCCN1CC[C@H](CN(C)S(=O)(=O)c2sc3ccc(C#N)cc3c2C)C1 952990035 VIIIUQDBKAVVJG-MRXNPFEDSA-N 407.561 2.670 30 50 HFEA CN(C)c1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1Br 245226704 IVBZAGPXOHXALC-TXKXFBFNSA-N 414.303 2.902 30 50 HFEA COc1ccc([C@@H]2[C@H](C(N)=O)N3C=Cc4ccccc4[C@H]3C2(C#N)C#N)cc1OC 245311635 PIHDTVDPNVAXPG-NJYVYQBISA-N 400.438 2.716 30 50 HFEA CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]21C 299848267 ITRJWOMZKQRYTA-NMYOOCFKSA-N 402.487 2.561 30 50 HFEA biogenic C=CCn1nc(C)c(CN2CCO[C@@H](CO)[C@@H]2c2ccc(OC)c(OC)c2)c1C 1875243328 BKBFRWLQSANCCR-VXKWHMMOSA-N 401.507 2.638 30 50 HFEA CC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccccc1 12384918 YTYKDAIYPXEGAF-VOSMRYOYSA-N 417.534 2.890 30 50 HFEA CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 1772491993 ZWEFPCOQVDIOJD-DWTQIHMBSA-N 418.530 2.598 30 50 HFEA C=C(C)[C@@H]1CC=C(CN2C[C@@H](n3cnnn3)C[C@H]2C(=O)NCCc2ccccc2)CC1 12219193 VBLRUPSDYYXYRL-VJBWXMMDSA-N 420.561 2.950 30 50 HFEA C#CCCC1(CCC(=O)NS(=O)(=O)c2ccc(OC[C@@H]3CCCO3)cc2C)N=N1 2325901080 SXDIBMOYAJVGMG-KRWDZBQOSA-N 419.503 2.713 30 50 HFEA COc1cc(C#N)ccc1OC[C@H]1CCCN(CCCc2cnc3ncnn3c2)C1 1875243938 FDHBWLATJJXBTE-IBGZPJMESA-N 406.490 2.728 30 50 HFEA C=CCOc1ccc(/C=C2\C(=O)N(CCCOC)C(C)=C2C(=O)OC)cc1OC 2304949 QUFBTBCVOICYBV-LGMDPLHJSA-N 401.459 2.969 30 50 HFEA N#Cc1ccc(OC[C@@H](O)CN2CCCC[C@H]2C(=O)Nc2ccc3c(c2)CCO3)cc1 252506846 WPGYMFSICFGOTR-UNMCSNQZSA-N 421.497 2.726 30 50 HFEA COc1cc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc(Br)c1O 244641243 GLYSNSDSEJUSBR-MZUWNQQASA-N 417.259 2.550 30 50 HFEA C#CC[C@@]1(C(=O)N2CCC[C@H](CNC(=O)CCC)C2)CCCN1C(=O)OC(C)(C)C 253433174 SUTIIDUIHBEZJS-JPYJTQIMSA-N 419.566 2.934 30 50 HFEA CN(C)c1ccc([C@@H]2CC(=O)C=C(NCCc3ccc(S(N)(=O)=O)cc3)C2)cc1 4618744 AIJVSQAAGOIZBA-SFHVURJKSA-N 413.543 2.563 30 50 HFEA NS(=O)(=O)c1ccc(N/C(=N\S(=O)(=O)c2ccccc2)c2ccccc2)cc1 6229317 HSACQCRZBUGAGX-UHFFFAOYSA-N 415.496 2.582 30 50 HFEA C=CCc1cc(OC)ccc1OC[C@@H](O)CN1CCN(c2ccc(OC)cc2)CC1 95543836 MTNZJVCCXLWURQ-NRFANRHFSA-N 412.530 2.994 30 50 HFEA CN(C)c1ccc(/C=C/c2cc[n+](CCCCC(=O)ON3C(=O)CCC3=O)cc2)cc1 101355186 KICVUPKIXUJAOV-UHFFFAOYSA-N 422.505 2.988 30 50 HFEA CCOC(=O)C1CCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@]45O[C@H]5[C@@H]32)CC1 252695220 WNPHQPQTIHYUDG-RJCCKPBSSA-N 405.535 2.787 30 50 HFEA biogenic CCN/C(=N\Cc1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2ccccc2)C1=O 5633807 BIQQLHIKOGCXDL-GOSISDBHSA-N 411.483 2.946 30 50 HFEA C=CCOc1ccccc1CN1CCC2(CC1)C(=O)N(C(C)C)C(=O)N2CCOC 14747248 HNZFKHGLDKPEAV-UHFFFAOYSA-N 415.534 2.905 30 50 HFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@@H]1c1cccs1 2677431 ZGHUOKJMCCMMPR-JBXOJTMHSA-N 412.492 2.619 30 50 HFEA Fc1ccccc1/C=N/Nc1nc(NCc2ccccc2)nc(N2CCOCC2)n1 4199537 MFVQVGZDXSLRSD-BUVRLJJBSA-N 407.453 2.905 30 50 HFEA CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@H](C(=O)c3ccc4c(c3)OCO4)C2)o1 12755044 KGQIWPKDMKUXGJ-INIZCTEOSA-N 409.438 2.866 30 50 HFEA C=CCC1(CC=C)CCCN1C(=O)C[C@H]1C(=O)NCCN1C1Cc2ccccc2C1 14976371 ILSHHMUZCJQMOS-QFIPXVFZSA-N 407.558 2.858 30 50 HFEA CO[C@H](C(=O)NS(=O)(=O)c1cc(Br)cc(C#N)c1)c1ccccc1 754772950 MWDQONARSAYIOE-HNNXBMFYSA-N 409.261 2.513 30 50 HFEA C=CCC1(CC=C)CCCN1C(=O)[C@H]1CCC(=O)N(CCCN2CCCC2=O)C1 14976862 XUCHXXUWSWNXMH-IBGZPJMESA-N 401.551 2.751 30 50 HFEA C=CCCS(=O)(=O)N1CC[C@@](c2nc(-c3ccccn3)no2)(C(F)(F)F)C1 952893005 KMCBMPRBCGKPEL-OAHLLOKOSA-N 402.398 2.543 30 50 HFEA COC(=O)c1sc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)c(C#N)c1C 2872553 QAWJKFMRFVKIQH-UHFFFAOYSA-N 413.367 2.982 30 50 HFEA COc1ccc(S(=O)(=O)N/N=C\c2c[nH]nc2-c2ccc(F)cc2)cc1OC 32575667 QZCWIRDRKBUTNV-NHDPSOOVSA-N 404.423 2.545 30 50 HFEA COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc([N+](=O)[O-])c1 1806188 YFNYSZYWVNMMPZ-MRXNPFEDSA-N 416.430 2.712 30 50 HFEA O=S1(=O)OC2(c3ccccc31)c1ccc(O)c(O)c1Oc1c2ccc(O)c1O 4521820 KUQNCHZOCSYKOR-UHFFFAOYSA-N 400.364 2.626 30 50 HFEA C=CCOc1ccccc1[C@@H]1CC(=O)Nc2c1c(C)nn2-c1ccc2nnc(C)n2n1 21726278 BRKJMWMLLFTPQH-INIZCTEOSA-N 415.457 2.966 30 50 HFEA CN(CCc1ccncc1)C(=O)c1cnn2c1C[C@H](C/N=C(/O)c1cccnc1)CC2 328604320 JJAZXMVTBMKFLZ-GOSISDBHSA-N 418.501 2.555 30 50 HFEA COCCCn1nccc1[C@H]1OCC[C@@H]1C(O)=Nc1ccc2c(c1)N(C)C(=O)CO2 328607141 URVLHAGFQUSFAN-YWZLYKJASA-N 414.462 2.641 30 50 HFEA C=CCNc1ccc(C(=O)N[C@H]2C3CN4CCN(C3)CC2(c2ccccc2)C4)cc1 820488710 UZJONLSTUJAKEH-KOXWRSSLSA-N 402.542 2.582 30 50 HFEA COc1ccccc1C/C(N)=N/OC(=O)c1ccccc1I 5102383 LYASQONENFDTRT-UHFFFAOYSA-N 410.211 2.972 30 50 HFEA CN(Cc1ccccn1)C(=O)c1cnn2c1C[C@H](C/N=C(/O)c1cccnc1)CC2 328603298 FLDHYHQRYZGHNV-MRXNPFEDSA-N 404.474 2.513 30 50 HFEA N#Cc1c[nH]c(C(=O)N[C@@H]2[C@H]3CC[C@@H]2CN(Cc2ccc(-n4ccnc4)cc2)C3)c1 1857692967 BPIZIOOMPRDZCD-NGRWLJPCSA-N 400.486 2.712 30 50 HFEA O=C(O)CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1[N+](=O)[O-] 9379921 FODWXVVAWBFQCD-INIZCTEOSA-N 416.773 2.911 30 50 HFEA C=C(Cl)Cn1c(=O)c(CN[C@H]2CCS(=O)(=O)C2)cc2ccc(SC)cc21 12217560 RDRLYHFDALRGIS-HNNXBMFYSA-N 412.964 2.753 30 50 HFEA COc1cc(/C=N/NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc([N+](=O)[O-])c1O 35347513 SKSFBIYZENCSCQ-YBFXNURJSA-N 407.448 2.919 30 50 HFEA N#Cc1cccc(C(=O)N2CC[C@H](n3cc(-c4nc(-c5ccccc5)no4)nn3)C2)c1 169778021 OGZVUSBBUDPNHY-SFHVURJKSA-N 411.425 2.954 30 50 HFEA O=C1C(Cl)=C(NC(=O)c2ccccc2)C(=O)C(Cl)=C1NC(=O)c1ccccc1 2271662 RCWZGXUWCPFMLD-UHFFFAOYSA-N 415.232 2.899 30 50 HFEA O=C(/C=C\c1ccc2c(c1)OCO2)C[C@]1(O)C(=O)Nc2ccc(Br)cc21 13536817 CLMXZXGFBVUPER-DCFVNDKZSA-N 416.227 2.990 30 50 HFEA C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1)c1ccc(Cl)cc1 5224615 AVKMAYWNPLOHSA-DHRITJCHSA-N 422.876 2.961 30 50 HFEA C=CCn1nc(C(=O)N(C)C)c2c1CC[C@H](NC1CCN(Cc3ccccc3)CC1)C2 14742523 UFLVDVFBVPGYJG-NRFANRHFSA-N 421.589 2.882 30 50 HFEA N#Cc1c(SCC(=O)Nc2nccs2)nc(N2CCOCC2)c2c1CCCC2 20029159 OTQMCHKDJVUULG-UHFFFAOYSA-N 415.544 2.856 30 50 HFEA C#C[C@](C)(CC)NC(=O)Cn1nnc(-c2ccc(OCc3ccccc3F)cc2)n1 4594234 QFTGPRZQHGUPLX-JOCHJYFZSA-N 407.449 2.976 30 50 HFEA CCOC(=O)[C@H](C)Oc1cc(Cl)c([C@@H]2NC(=O)NC(C)=C2C(C)=O)cc1OC 5064485 YRSFQRXDSFIUOI-GTNSWQLSSA-N 410.854 2.896 30 50 HFEA COc1ccc(/C=N\NS(=O)(=O)c2ccc(F)cc2)cc1CN1CCSCC1 32573560 HPSFHLYYXBEUPL-BKUYFWCQSA-N 423.535 2.696 30 50 HFEA C[C@@H](NC(=O)c1cc(C#N)cn1C)c1ccc(CNC(=O)c2cc(C#N)cn2C)cc1 170594311 CMKRVMAQVYWBRL-OAHLLOKOSA-N 414.469 2.528 30 50 HFEA COc1ccc2cc(C(=O)NS(=O)(=O)Cc3c(C)cc(C#N)cc3C)n(C)c2c1 2325852634 NCKRQUMGRCPMPF-UHFFFAOYSA-N 411.483 2.935 30 50 HFEA C#CCCC1(CCNC(=O)CCc2nc(O)c3cnn(-c4ccccc4)c3n2)N=N1 2325901165 WKAFZARAIVPPAA-UHFFFAOYSA-N 403.446 2.536 30 50 HFEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)cc1 4333493 IIODPWNFZWXBOD-OAQYLSRUSA-N 421.497 2.691 30 50 HFEA C#CCCC1(CCC(=O)N=c2ccn([C@H]3CCN(C(=O)OC(C)(C)C)C3)[nH]2)N=N1 2325894623 DGKWVZPVOWWGSV-HNNXBMFYSA-N 400.483 2.781 30 50 HFEA C#CCCC1(CCNC(=O)c2ccc(OC)c(S(=O)(=O)NC3CCCC3)c2)N=N1 2325899990 HGUJAZJEKCYAQB-UHFFFAOYSA-N 418.519 2.612 30 50 HFEA C=CCn1c(SCC(=O)N2CCOCC2)nc2sc3c(c2c1=O)CCCCC3 2889166 RBQZRXNPDICJBD-UHFFFAOYSA-N 419.572 2.864 30 50 HFEA O=c1nc(O)c2ccccc2n1C/C(O)=N/C[C@@H](NCc1ccccc1)C(F)(F)F 328592369 GPUGAGSMOZODBQ-MRXNPFEDSA-N 420.391 2.779 30 50 HFEA CC[C@@H]1OC(=O)C[C@H](O)[C@@H](C)[C@@H](O)[C@H](CC)C[C@H](C)C(=O)C=CC(C)=C[C@@H]1CO 2332918099 LKXUGHNADBLQJS-LVDXCXMSSA-N 410.551 2.802 30 50 HFEA COc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1Br 245226602 GLOPETIXLBVFCT-QVNPEPENSA-N 401.260 2.845 30 50 HFEA CC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 71770710 NAVKOGZEDIRHBC-RFZYENFJSA-N 402.487 2.561 30 50 HFEA Cc1cc(C(=O)NC[C@H]2CCCN(Cc3ccc(C#CC(C)(C)O)s3)C2)no1 11705754 XCLVYCDEDFWXJT-MRXNPFEDSA-N 401.532 2.809 30 50 HFEA O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccco1)c1ccc(Cl)cc1 19885023 JNOXTTSTRJLQDP-GOSISDBHSA-N 416.861 2.844 30 50 HFEA N#Cc1ccccc1CN1C[C@@H](O)[C@]2(C1)[C@H](c1ccccc1)[C@H]2CNC(=O)C1CC1 2356154531 ZESJNFSSAQCWOC-VWBWNGLSSA-N 401.510 2.661 30 50 HFEA C=CCn1c(=O)c2c(nc(Br)n2Cc2ccc(Cl)cc2)n(C)c1=O 629659 UDEOQIKRUUAQGV-UHFFFAOYSA-N 409.671 2.547 30 50 HFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1coc2ccccc2c1=O 2755322 MXZMOMROZIWLGW-FQEVSTJZSA-N 409.438 2.951 30 50 HFEA biogenic COc1ccc(/C=N/n2c(S)nnc2C(F)F)cc1Cn1ccc([N+](=O)[O-])n1 2792695 ANUMLOAPGOZMNW-CNHKJKLMSA-N 409.378 2.548 30 50 HFEA N#Cc1cc2c(nc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1)CCCCC2 6497717 OCRASINPRVHTDY-UHFFFAOYSA-N 416.528 2.600 30 50 HFEA Cc1nnc(SCc2cc(=O)nc(/N=C(/N)Nc3cccc(Cl)c3)[nH]2)s1 1861702 XOKNDWBVBXVVOD-UHFFFAOYSA-N 407.912 2.934 30 50 HFEA Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)c1 20167772 WHUNKRYWLYXISO-NRFANRHFSA-N 421.497 2.609 30 50 HFEA N#Cc1cccc(C(=O)N2CC[C@@H](n3cc(-c4nc(-c5ccccc5)no4)nn3)C2)c1 169778020 OGZVUSBBUDPNHY-GOSISDBHSA-N 411.425 2.954 30 50 HFEA C/N=C(/NC)NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2584029 DQWCPMLQUQTZMJ-FQEVSTJZSA-N 424.501 2.553 30 50 HFEA COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2[C@@H]1[C@@H]1CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]2O 13465858 ZYDNRZOTRVTMRC-IIYDDONESA-N 416.514 2.964 30 50 HFEA COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)cc1OC 19883693 RGOUFFNPWBUENT-LJQANCHMSA-N 414.458 2.827 30 50 HFEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)cc1 33834344 IBZZJWFXJTYKFS-QHLBDZCJSA-N 413.470 2.958 30 50 HFEA N#Cc1ccc(S(N)(=O)=O)cc1N1CCO[C@@H](c2ccc(Br)cc2)C1 225551186 WZRFYJHNXVDMDV-QGZVFWFLSA-N 422.304 2.546 30 50 HFEA CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@H](c3nc(-c4cccnc4)no3)C2)o1 952981334 VDDFTFQGBLIEEJ-INIZCTEOSA-N 406.442 2.867 30 50 HFEA CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]21C 1772491974 QMQRXYJPXCHNDY-OBDLUUPQSA-N 416.514 2.951 30 50 HFEA COCCn1cc([C@@H]2[C@H](C(O)=Nc3ncc(OC)s3)CC(=O)N2C(C)(C)C)cn1 328591490 KZFMZTYJHVDXFE-CZUORRHYSA-N 421.523 2.971 30 50 HFEA CN(C)C(=O)c1c[nH]nc1[C@@H]1CCCN(/C(O)=N/CCc2c[nH]c3ccccc23)C1 328602936 DGDINKXDAJMLLC-MRXNPFEDSA-N 408.506 2.929 30 50 HFEA C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(=O)O)cc3C)c2C)C(=O)NC1=S 1175791 VDCNCTHGQGLQEU-GZTJUZNOSA-N 423.494 2.913 30 50 HFEA C[C@@]1(CO)CCCN(c2cc(C#N)c([N+](=O)[O-])c(N3CCC[C@@](C)(CO)C3)c2)C1 301775132 NLFGPYODGIJPEK-NHCUHLMSSA-N 402.495 2.664 30 50 HFEA C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1C(=O)CCC1=O 2539216 FZBMNXOJLBTQHV-ZDUSSCGKSA-N 408.410 2.521 30 50 HFEA in-vitro O=C(O)CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1[N+](=O)[O-] 13596698 FODWXVVAWBFQCD-MRXNPFEDSA-N 416.773 2.911 30 50 HFEA N#Cc1ccc(=NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)[nH]c1N 2325850962 LZPAXMNRESSADD-INIZCTEOSA-N 419.938 2.656 30 50 HFEA CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O)[C@H](CC)C[C@H](C)C(=O)C=CC(C)=C[C@@H]1CO 2332918096 LKXUGHNADBLQJS-BSSGZTJZSA-N 410.551 2.802 30 50 HFEA COc1cc(/C=N/n2c(S)nnc2-c2cccnc2)cc(Br)c1O 1307465 YDKSAPSYXSUCIQ-CNHKJKLMSA-N 406.265 2.988 30 50 HFEA Cn1ccnc1[C@@](O)(CCNC(=O)c1cc(-c2cccc(C#N)c2)no1)C(F)(F)F 789905738 OPRJWEHYLYTQRD-SFHVURJKSA-N 419.363 2.517 30 50 HFEA CCOC(=O)c1cnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nc1N 4757569 XDUGSIVCAJXARU-UHFFFAOYSA-N 417.516 2.778 30 50 HFEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1cccc(Cl)c1)C2 14541442 VGHUAFBVQQWGMQ-GOSISDBHSA-N 414.937 2.842 30 50 HFEA C=CCN(Cc1nc(-c2cc(OC)c3c(c2)OCO3)oc1C)[C@H]1CCS(=O)(=O)C1 19773034 YMGUXIHVKQQIFA-HNNXBMFYSA-N 420.487 2.562 30 50 HFEA CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C 253621899 RZAMUHXEOMZXET-HXIFCKBHSA-N 414.498 2.583 30 50 HFEA CC1(C)Cc2ccc(/C(O)=N/CCNc3ncnc4ccc([N+](=O)[O-])cc34)c(O)c2O1 328596626 JIJKXPDMQZLMMD-UHFFFAOYSA-N 423.429 3.374 30 50 HFEA CC(C)(O)C#Cc1ccc(C(=O)N[C@H](CSCc2ccccc2)C(=O)O)s1 4697992 BIBJWGYBMHEEHX-MRXNPFEDSA-N 403.525 2.987 30 50 HFEA C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCN(c2ccccn2)CC1 252694937 RZVAWRGRSLEWCO-HYVWOMBXSA-N 411.546 2.731 30 50 HFEA biogenic COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)cc1OC 20135292 OTGWNADWWLBVDG-GOSISDBHSA-N 416.499 2.905 30 50 HFEA COCCn1cc([C@H]2OCC[C@@H]2/C(O)=N/CCc2ccc(OC)c(OC)c2)cn1 328602916 DCQMLDSOTKLNKY-FXAWDEMLSA-N 403.479 2.824 30 50 HFEA N#Cc1ccc(C(=O)N2CC[C@@](c3nc(-c4cccnc4)no3)(C(F)(F)F)C2)[nH]1 952894656 SXVWSOOUKFKAPL-QGZVFWFLSA-N 402.336 2.678 30 50 HFEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)NC[C@@H]3CCOC3)nc2c1=O 72436437 CESUTYWQFZQLMU-AWEZNQCLSA-N 412.877 2.769 30 50 HFEA Cc1cc(NS(=O)(=O)c2ccc(C)c(C(=O)OC(C)C)c2)n2ncc(C#N)c2n1 2325868564 BFYPTUYMBUVNMF-UHFFFAOYSA-N 413.459 2.584 30 50 HFEA COC(=O)[C@H](Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)NC(=O)OC(C)(C)C 169991870 OGZJASWLLYAZIA-INIZCTEOSA-N 405.300 2.595 30 50 HFEA NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1C1CCN(C(=O)C2CC2)CC1 218433921 UJTZQMGWWLWLTI-UHFFFAOYSA-N 408.527 2.723 30 50 HFEA CC(=O)c1cccc(NC(O)=C2C=CC(=NC(=O)N[C@H]3CCS(=O)(=O)C3)C=C2)c1 334158650 ZFRSTUUHPVMJHH-SFHVURJKSA-N 415.471 2.534 30 50 HFEA O=C(N=C1C=CC(=C(O)Nc2ccc(Cl)cc2)C=C1)N[C@@H]1CCS(=O)(=O)C1 334158529 UBVFCQSAINHTQX-MRXNPFEDSA-N 407.879 2.985 30 50 HFEA CO/N=C/c1ccc(C(=O)O[C@H](C(N)=O)c2ccc(Br)cc2F)cc1 2325736620 PUWVAKCHOYVITC-PZEXIZOFSA-N 409.211 2.952 30 50 HFEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(O)c1 239254662 YPPCRLBAFFEXIQ-JLBUNGTFSA-N 413.470 2.957 30 50 HFEA CCOC(=O)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCN(Cc1ccccc1C#N)C2 1857687591 ZXIBLAXHKLFPKN-AOHZBQACSA-N 411.546 2.814 30 50 HFEA C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12 1772820316 FOCCASNSHDSZLN-OYQVIQGSSA-N 404.459 2.553 30 50 HFEA C[C@H](CNc1oc(-c2ccc(S(=O)(=O)N(C)C)cc2)nc1C#N)N1CCCCC1 1857800065 ZZVNKNLUZRAAGM-OAHLLOKOSA-N 417.535 2.750 30 50 HFEA COc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN(C)C)c1OC 18205378 GKYNIWVLVNEYIO-SFHVURJKSA-N 414.458 2.745 30 50 HFEA CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@@H]1c1ccc(F)cc1 19880070 XYUADSXSBHQXPO-IBGZPJMESA-N 412.417 2.694 30 50 HFEA COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc(Br)c1O 244641244 GLYSNSDSEJUSBR-XOSVDHCLSA-N 417.259 2.550 30 50 HFEA CCc1ccccc1C(=O)NC[C@H]1[C@H]2CN(c3ccc(C#N)cn3)C[C@]23CC[C@H]1O3 1857723527 KBOFZSVKDGMQFD-FBHSLPMESA-N 402.498 2.929 30 50 HFEA CO/N=C/c1ccc(C(=O)O[C@@H](C(N)=O)c2ccc(Br)cc2F)cc1 2325736619 PUWVAKCHOYVITC-MNPVBQOISA-N 409.211 2.952 30 50 HFEA C#CC[C@@]1(C(=O)NC2CC(N(C)C(=O)c3cc(Br)co3)C2)CCCCO1 2325829340 HCBVTJPPCCONDL-ZOJXTTQQSA-N 423.307 2.724 30 50 HFEA COC(=O)c1ccc(COc2ccc(/C=N/N3C(=O)CSC3=S)cc2OC)o1 8782676 VXZMAALYYWWIFR-UFWORHAWSA-N 420.468 2.848 30 50 HFEA COc1cccc(CN2CCN(Cc3ccc(C#CC(C)(C)O)cc3)C[C@H]2CCO)c1 39467856 KBXDZVNIBTUINZ-XMMPIXPASA-N 422.569 2.886 30 50 HFEA COC(=O)[C@H]1CCC[C@@H]1NCC(=O)Nc1c(C#N)c(C)c(C)n1-c1cccc(F)c1 225668746 NEVKYZMZBGFUOI-HKUYNNGSSA-N 412.465 2.975 30 50 HFEA C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)cc1 1004094 YWRLXZPIGNNJLG-ROUUACIJSA-N 406.504 2.879 30 50 HFEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(O)c1 17089552 YPPCRLBAFFEXIQ-LWLIDHTLSA-N 413.470 2.957 30 50 HFEA C=CCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1cc2c(cc1Br)OCO2 2059236 CBAFGDYYFZOQOS-OAHLLOKOSA-N 409.236 2.877 30 50 HFEA O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1/N=C/c1ccncc1[N+](=O)[O-] 1875258821 ZHSXOYCULQKJHF-YDZHTSKRSA-N 401.382 2.819 30 50 HFEA CC(C)(C)OC(=O)N1CCN(c2cccc(B3OC(C)(C)C(C)(C)O3)c2C=O)CC1 170007715 NKISLEOETWBYFC-UHFFFAOYSA-N 416.327 2.855 30 50 HFEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccn1)c1ccc2c(c1)OCO2 6080326 ZSSAYXYKCORFPW-HXUWFJFHSA-N 415.405 2.984 30 50 HFEA C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@@H]1c1ccc(OCC)cc1 169296185 ZVCQMZVSCUJDOL-URFJDIBFSA-N 416.470 2.584 30 50 HFEA CC/N=C(/O)c1cn(-c2ccccc2)nc1[C@H]1CCCN(C(=O)c2nccnc2N)C1 328602374 BMIUHCSVCZXDGO-HNNXBMFYSA-N 419.489 2.589 30 50 HFEA O=C(c1ccc(-c2ccccc2)c(F)c1)[C@H]1CCCN(C(=O)C[n+]2cc(O)on2)C1 14980511 IKBLMHDKSNZWEX-KRWDZBQOSA-O 410.425 2.595 30 50 HFEA C=CCN(Cc1nc(-c2ccc(OC)cc2OC)oc1C)[C@H]1CCS(=O)(=O)C1 19836704 ZPCSVNFXZRPNPH-HNNXBMFYSA-N 406.504 2.842 30 50 HFEA N#Cc1cccc(-c2nnc(NS(=O)(=O)c3cc(Cl)cc4c3OCC4)o2)c1 225694730 WVPYRBQLWXDQTA-UHFFFAOYSA-N 402.819 2.997 30 50 HFEA CN1C(=O)C[C@@H](C/N=C(/O)c2cncc(O)c2)[C@@H]1c1cnn(-c2ccc(F)cc2)c1 328602334 BDTOJQGHLVXDJO-RNODOKPDSA-N 409.421 2.636 30 50 HFEA Cc1ncc(/C(O)=N/C[C@@H]2CC(=O)N(C)[C@H]2c2cnn(Cc3ccccc3)c2)c(C)n1 328603694 GXMNXVJKJAHJHX-PGRDOPGGSA-N 418.501 2.862 30 50 HFEA CC(=O)C1=C(C)OC(N)=C(C(=O)OCc2ccccc2)[C@@]12C(=O)Nc1ccccc12 705965 OMNYSBVSKZLENY-QHCPKHFHSA-N 404.422 2.683 30 50 HFEA biogenic C=CCN(CC=C)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(Cc2cccnc2)C1=O 11791366 CJFDSHICGQSMEE-DEOSSOPVSA-N 403.482 2.869 30 50 HFEA C#CCN(Cc1nc(N2CCN(C(C)=O)CC2)c2ccccc2n1)Cc1ccco1 20455928 OIAAPXKLSOGOIG-UHFFFAOYSA-N 403.486 2.527 30 50 HFEA COc1cc(C#N)c(NC(=O)CN2CCN(C/C=C/c3ccccc3)CC2)cc1OC 19359582 ZUWXOYQYBYSODE-RMKNXTFCSA-N 420.513 2.845 30 50 HFEA C=CCc1ccc(OC[C@@H](O)CN2CCN(c3ccc(OC)cc3)CC2)c(OC)c1 20109699 FXJNOFYGINADLF-NRFANRHFSA-N 412.530 2.994 30 50 HFEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N[C@H](CO)C(C)C)nc2c1=O 72426204 QFQRZWWLYXWJKK-QGZVFWFLSA-N 414.893 2.749 30 50 HFEA C=CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccccc1Cl 12379139 YBULVSYPCOUWDC-UHFFFAOYSA-N 407.927 2.681 30 50 HFEA C/C(=N\NC(=N)S[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O)c1ccc(O)cc1 100062461 HQAUZEZYSSPCEU-CNPYVQQSSA-N 400.435 2.845 30 50 HFEA C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)N[C@H]3CC[C@H](O)CC3)nc2c1=O 248332359 INRMMYLVJIUFMO-WKILWMFISA-N 410.474 2.592 30 50 HFEA O=C(C#CC1CC1)N[C@]12CC[C@H](C[C@@H]1n1cc(-c3ccc4c(c3)NCCO4)nn1)C2 2325872510 AXVREQPMKRDHMG-HNKPZJSLSA-N 403.486 2.763 30 50 HFEA COc1cc(/C=N/n2c(C)nnc2-n2nc(C)cc2C)cc(Br)c1O 1212895 VQQISTCWQDWHDV-QGMBQPNBSA-N 405.256 2.748 30 50 HFEA C=CCC1(CC=C)CCCN1C(=O)C[C@H]1C(=O)NCCN1Cc1ccccc1OC 11841160 HWYWZIDZFPEFAL-FQEVSTJZSA-N 411.546 2.899 30 50 HFEA COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 1806189 YFNYSZYWVNMMPZ-INIZCTEOSA-N 416.430 2.712 30 50 HFEA COC(=O)[C@@H]1/C(=N/Nc2ccccc2)C[C@](C)(O)[C@@H](C(=O)OC)[C@@H]1c1ccccc1 228707395 FNQSYUISCOHNER-KNONJVJPSA-N 410.470 2.971 30 50 HFEA CCOc1ccc(N(CCC#N)C(=O)COC(=O)c2nnc(O)c3ccccc23)cc1 745883831 NKPMQJXWKUQTSA-UHFFFAOYSA-N 420.425 2.838 30 50 HFEA C#CCN(Cc1ccco1)Cc1ccccc1OC[C@H](O)CN1CCSCC1 11878638 IYPSTQCPBHQTQU-HXUWFJFHSA-N 400.544 2.704 30 50 HFEA CCOC(=O)C1CCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@H]4C[C@@H]32)CC1 230023121 FYSKYOJRRBPEMJ-LVDXXPOPSA-N 405.535 2.789 30 50 HFEA biogenic COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H](CC(C)C)C(=O)NO)cc1 10450282 VKUYLANQOAKALN-IBGZPJMESA-N 406.504 2.806 30 50 HFEA in-vitro O=C([C@@H]1CCCO1)N1CCN(C/C(O)=N/c2nc(-c3ccccc3)cs2)CC1 20530464 KEIQJAMKTBBFMY-KRWDZBQOSA-N 400.504 2.721 30 50 HFEA C=CCC(O)(CC=C)CNC(=O)c1coc(CN2CCN(Cc3ccccc3)CC2)n1 23358278 XBZGYKMYLLAMCR-UHFFFAOYSA-N 424.545 2.606 30 50 HFEA O=C(N[C@H]1CCCN(O)C1=O)c1cc(-c2ccco2)n(-c2cccc(Cl)c2)n1 816758883 ZRMJZDXCCNITKL-AWEZNQCLSA-N 400.822 2.896 30 50 HFEA C[C@H]1C(=O)Nc2cc(C(=O)N3CCN([C@H](C)c4cccc(C#N)c4)CC3)ccc2N1C 2325734852 BMYLWYINGXCPDY-SJORKVTESA-N 417.513 2.854 30 50 HFEA C#CCCC1(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccn2)N=N1 2325899902 CXPSGEUKISKLFR-FQEVSTJZSA-N 403.486 2.781 30 50 HFEA C=CCN1C(=O)[C@](O)(CC(=O)c2c(C)n[nH]c2C)c2cc(Br)ccc21 1110390 TWLFOXNXCMUULB-SFHVURJKSA-N 404.264 2.782 30 50 HFEA CCOc1ccc(NC(=O)C[C@H]2S/C(=N\N=C\c3cccc(O)c3)NC2=O)cc1 6892487 IAEUVTWXSMOQND-KKJJZKEWSA-N 412.471 2.741 30 50 HFEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](N(C)Cc1ccco1)C2 14534190 NLNBDYLVNJOGIM-INIZCTEOSA-N 400.548 2.840 30 50 HFEA CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C 257356809 KLBDEWJNSCEHLH-IMTWAQSISA-N 418.530 2.598 30 50 HFEA Cc1cc[n+](CCCCC(=O)N=C2C=CC(=NN=C3C=CC(=[N+]([O-])O)C=C3)C=C2)cc1 334159067 XKQZDBIEBNGFTC-UHFFFAOYSA-N 418.477 2.810 30 50 HFEA COc1ccc(Cc2nc([C@H]3CN(C)CCO3)n(-c3ccc(C#N)cc3)n2)cc1OC 1857723352 BUBSNMMFUAVOMH-OAQYLSRUSA-N 419.485 2.750 30 50 HFEA C#CCCC1(CCC(=O)NCc2cccc(S(=O)(=O)N3CCCCC3)c2)N=N1 2325894705 JJUKDOAYAJAOHR-UHFFFAOYSA-N 402.520 2.833 30 50 HFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1coc2ccccc2c1=O 2755321 MXZMOMROZIWLGW-HXUWFJFHSA-N 409.438 2.951 30 50 HFEA biogenic C=CCC1(CC=C)CCCN1C(=O)[C@@H]1CCC(=O)N(CCCN2CCCC2=O)C1 14976859 XUCHXXUWSWNXMH-LJQANCHMSA-N 401.551 2.751 30 50 HFEA N#Cc1ccc(OC[C@H](O)CN2CCCC[C@H]2C(=O)Nc2ccc3c(c2)CCO3)cc1 252506845 WPGYMFSICFGOTR-IRLDBZIGSA-N 421.497 2.726 30 50 HFEA CC(C)/N=C(/O)c1cnn2c1C[C@H](CNC(=O)c1cc3c(nc1O)CCCC3)CC2 328603781 HFBFQCBAHSPXQQ-CQSZACIVSA-N 411.506 2.568 30 50 HFEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCc1cc(F)ccc1C)C2 14540221 JNFPHDSHFRYVHS-IBGZPJMESA-N 412.509 2.636 30 50 HFEA CN(C)C[C@@](C)(O)c1ccc2c(c1)CN(Cc1ccc(C#CC(C)(C)O)cc1)CCO2 14982321 ABKPIQPCZUSFBT-AREMUKBSSA-N 422.569 2.973 30 50 HFEA C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1ccc(OC)cc1 1058708 PWFMOVJUCNBKLY-UHFFFAOYSA-N 412.471 2.971 30 50 HFEA Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(C#N)cnc32)cc1 261508981 YUFBAYPTNMUTFV-UHFFFAOYSA-N 423.303 2.753 30 50 HFEA Cc1cc(C(=O)NC[C@@H]2CCCN(Cc3ccc(C#CC(C)(C)O)s3)C2)no1 11705747 XCLVYCDEDFWXJT-INIZCTEOSA-N 401.532 2.809 30 50 HFEA C=CCCS(=O)(=O)N1CC[C@](c2nc(-c3ccccn3)no2)(C(F)(F)F)C1 952892991 KMCBMPRBCGKPEL-HNNXBMFYSA-N 402.398 2.543 30 50 HFEA C=CCOc1cccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nnc(C)n3n2)c1 33271431 WSGMMGBNNYUGAY-QGZVFWFLSA-N 415.457 2.966 30 50 HFEA O=C1C(N2CCOCC2)=C/C(=N\S(=O)(=O)c2ccc(Cl)cc2)c2ccccc21 1190761 CVJXEVXPCGGWJL-RELWKKBWSA-N 416.886 2.930 30 50 HFEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1F)c1ccco1 19994589 ITYWUGOJTWAQCJ-LJQANCHMSA-N 414.433 2.719 30 50 HFEA C/C(=N\NC(=N)S[C@@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O)c1cccs1 8815607 ARXRXCDIRUPXFH-DGURAOSJSA-N 416.484 2.760 30 50 HFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(O)c(OC)c1 2757752 JLAKJAKHCGENPU-IBGZPJMESA-N 417.458 2.567 30 50 HFEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCCCc1ccccc1)C2 14541820 XRLGVMUHRREZNO-HXUWFJFHSA-N 408.546 2.621 30 50 HFEA N#Cc1ccc(C(=O)N2CC[C@](c3nc(-c4ccncc4)no3)(C(F)(F)F)C2)[nH]1 952892475 HMJDUSOUYJGXCG-KRWDZBQOSA-N 402.336 2.678 30 50 HFEA Cc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)cc1 19927904 IZEMRLXYHDQAKF-IBGZPJMESA-N 412.511 2.967 30 50 HFEA N#Cc1c(CCCNc2cc(Br)cnc2Br)n[nH]c1N 242339026 ZEHDOUKIWLLOJJ-UHFFFAOYSA-N 400.078 2.828 30 50 HFEA CC(=O)O[C@@H]1[C@H](OC(=O)[C@]2(C)O[C@@H]2C)c2c(ccc3ccc(=O)oc23)OC1(C)C 4731157 LNVSQOCOMICZRK-BOEKQVJSSA-N 402.399 2.657 30 50 HFEA biogenic CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)cc1 20561818 IBZZJWFXJTYKFS-OEPMTFCVSA-N 413.470 2.958 30 50 HFEA CN/C(=N\c1ccc(C(=O)OC)cc1)S[C@@H]1CC(=O)N(c2ccccc2F)C1=O 101694563 IFOCMMYYONYPNT-MRXNPFEDSA-N 415.446 2.885 30 50 HFEA O=C(OCC#Cc1ccc(Cl)cc1)[C@@H]1C[C@H](O)CN1C(=O)c1ccc2c(c1)CCC2 750884999 XWLGTANXMJDBGS-VXKWHMMOSA-N 423.896 2.999 30 50 HFEA C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(=O)OC)cc3)c2C)C(=O)NC1=S 681108 YLZCXIRCGOEYAU-LDADJPATSA-N 423.494 2.693 30 50 HFEA COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)c1OC 19955835 INXWUTKNKFIWLP-QGZVFWFLSA-N 416.499 2.905 30 50 HFEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N3CCC[C@H]3CO)nc2c1=O 72409532 AYYPURQXXPKMBQ-AWEZNQCLSA-N 412.877 2.599 30 50 HFEA C=CCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCc2ccccc2)c1=N 100642180 SOYOKMVPPLCWOL-UHFFFAOYSA-N 413.481 2.596 30 50 HFEA CC(C)/N=C(/O)c1cnn2c1C[C@@H](CNC(=O)c1cc3c(nc1O)CCCC3)CC2 328603780 HFBFQCBAHSPXQQ-AWEZNQCLSA-N 411.506 2.568 30 50 HFEA N#Cc1nc(-c2ccccc2)oc1N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 826802790 FQLFFIVTOGHTJM-UHFFFAOYSA-N 412.446 2.863 30 50 HFEA C=CCn1c(SCC(=O)NC[C@H]2CCCO2)nc2sc3c(c2c1=O)CCC3 630232 JIFFOYPAGBRAMN-GFCCVEGCSA-N 405.545 2.520 30 50 HFEA CC#CCN(Cc1ccco1)C(=O)Cn1cc(NC(=O)Cc2ccccc2OC)cn1 11909355 XRXBRWDQKQZHPH-UHFFFAOYSA-N 420.469 2.718 30 50 HFEA CC(O)=C1C=CC(=NC(=O)c2cccc(NC(=O)N[C@@H]3CCS(=O)(=O)C3)c2)C=C1 334158207 YEVHOJRRMGKGHK-GOSISDBHSA-N 415.471 2.534 30 50 HFEA CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]21C 71769919 TYDJTKYPRTVNEB-GBZYNYKXSA-N 416.514 2.807 30 50 HFEA COc1ccc(C(=O)C[C@]2(O)C(=O)N(CCCC#N)c3ccccc32)cc1[N+](=O)[O-] 2881197 PZXDKOZGHOIXJC-OAQYLSRUSA-N 409.398 2.714 30 50 HFEA CN(CCC(=O)NC1CC1)C(=O)C1(C)CCN(c2ccc(Cl)cc2C#N)CC1 1875256547 JQTNJKYFDONXJT-UHFFFAOYSA-N 402.926 2.945 30 50 HFEA Cc1snc(S(=O)(=O)/C(C#N)=N\Nc2ccc(OC(F)(F)F)cc2)c1C#N 12953469 NMELRXOTQOCMCK-MTJSOVHGSA-N 415.378 2.945 30 50 HFEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)cc1 17045068 RJLQJRFXAJFXIM-LJQANCHMSA-N 412.511 2.967 30 50 HFEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3ccco3)C(=O)[C@]12C 253410424 NIHSZYUYOHYXBI-UUFSLDAJSA-N 423.421 2.951 30 50 HFEA biogenic Cc1nc2n(n1)C[C@@H](/N=C(/O)[C@H]1CCO[C@@H]1c1cnn(Cc3ccccc3)c1)CC2 328602540 BZWPWQYEYOTNGP-IRFCIJBXSA-N 406.490 2.880 30 50 HFEA CC(=O)N(C1=C(N2CCOCC2)C(=O)c2ccccc2C1=O)c1ccc(F)c(F)c1 4725348 GXGGKLMIXIXSIJ-UHFFFAOYSA-N 412.392 2.941 30 50 HFEA Cc1c(Br)c(C)n(NC(=O)c2coc(Br)c2)c(=O)c1C#N 408515446 XUXZQRZIRWGZAI-UHFFFAOYSA-N 415.041 2.839 30 50 HFEA C#CCN(C)CCCNC(=O)N1CCC(c2nccc(-c3ccc(OC)cc3)n2)CC1 952894649 SVTYCAKEAFDOLW-UHFFFAOYSA-N 421.545 2.996 30 50 HFEA COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc(Br)c1O 244641245 GLYSNSDSEJUSBR-YRWVIOBZSA-N 417.259 2.550 30 50 HFEA C=CCN1C[C@H](C(=O)N2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)CC1=O 11816844 WKNBYBPFYVQYKA-QGZVFWFLSA-N 424.463 2.884 30 50 HFEA COCC/N=C(/O)c1c[nH]nc1[C@H]1CCCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)C1 328602329 BCVRGHDRORVZAJ-ZDUSSCGKSA-N 416.438 2.680 30 50 HFEA C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1Cl)S(C)(=O)=O 2838043 CNQVWWPBHUJIPY-UHFFFAOYSA-N 421.906 2.661 30 50 HFEA CCOC(=O)c1c(NC(=O)C[C@@H]2S/C(=N/C)N(C)C2=O)sc2c1CCCC2 100208874 HPKFDKVYYXYMAE-RUWSDDDDSA-N 409.533 2.692 30 50 HFEA CC1(C)CC(=O)C2=C(C1)N(Cc1cccnc1)C(=O)[C@@]2(NC(=O)C1CC1)C(F)(F)F 3105407 WPKXWWYAXLUMFF-HXUWFJFHSA-N 421.419 2.894 30 50 HFEA CCOC(=O)[C@@H](C)Oc1cc(Cl)c([C@@H]2NC(=O)NC(C)=C2C(C)=O)cc1OC 5064483 YRSFQRXDSFIUOI-DIFFPNOSSA-N 410.854 2.896 30 50 HFEA C=C(C)CN(CC)C(=O)C[C@]1(c2ccccc2Cl)CC(=O)N(CCOC)C1=O 12034351 CCIYUEXUBQDLGX-OAQYLSRUSA-N 406.910 2.798 30 50 HFEA CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 19883728 RXHDYLQRJLQGSR-GOSISDBHSA-N 413.405 2.874 30 50 HFEA COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)c(OC)c1 19884060 IFZJVVUXPCBYTN-IBGZPJMESA-N 414.458 2.827 30 50 HFEA N#CCOc1ccc(C2=NO[C@@H]3[C@H]4C[C@H]([C@H]5C(=O)N(c6ccccc6)C(=O)[C@@H]45)[C@H]23)cc1 252430848 OBVYLNOOHNFOAS-NYOMPZLHSA-N 413.433 2.764 30 50 HFEA O=C(N=C1C=CC(=C(O)Nc2cc(Cl)ccc2O)C=C1)N[C@H]1CCS(=O)(=O)C1 334158553 UTFXXTIONONYTR-AWEZNQCLSA-N 423.878 2.691 30 50 HFEA C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1OC 2989941 BEEJZIZYHVZZEZ-LFIBNONCSA-N 422.393 2.625 30 50 HFEA CC(O)=C1C=CC(=NC(=O)c2cccc(NC(=O)N[C@H]3CCS(=O)(=O)C3)c2)C=C1 334158208 YEVHOJRRMGKGHK-SFHVURJKSA-N 415.471 2.534 30 50 HFEA C=C1C(=O)O[C@@H]2C=C(C)CCC=C(COC(C)=O)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12 1772820443 ZICYDDNYYSMLNV-ZQYMUWSGSA-N 404.459 2.554 30 50 HFEA C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccccc3CC)cc2)C1 4978270 OSXPFFPYVWOJAG-SFHVURJKSA-N 421.497 2.922 30 50 HFEA CN(C)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccc([N+](=O)[O-])c1 19939538 CFAZISKMIPCHER-INIZCTEOSA-N 401.444 2.796 30 50 HFEA N#Cc1ccc(C(=O)N2C[C@@H](c3ccc4c(c3)OCO4)[C@@H]3[C@H]2C2CCN3CC2)cc1 95368271 QMPCZOOWAAUWIM-WWPVKYPJSA-N 401.466 2.989 30 50 HFEA C/C(Cl)=C\Cn1c(N/N=C/c2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C 9358404 GUTLGYVTAHBOFQ-WRNZLZEGSA-N 421.288 2.676 30 50 HFEA N#Cc1ccccc1CN1CCC(N2CCC[C@H](C(=O)NCc3cccnc3)C2)CC1 82098167 MMSNVUCMCMPKAU-QHCPKHFHSA-N 417.557 2.946 30 50 HFEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)o2)cc1 12575228 CFHPUDBEFBPFLP-FQEVSTJZSA-N 410.470 2.807 30 50 HFEA C#CCN1C(=O)c2ccc(C(=O)N3CC[C@@H]4CCCc5cccc3c54)cc2S1(=O)=O 2325717375 PNNFVOPVVHIQSK-INIZCTEOSA-N 420.490 2.935 30 50 HFEA C=CCOc1ccccc1CN1CCC[C@H](Cn2cc(C(=O)N3CCCC3)nn2)C1 12509140 UWLOPZGNXARQRY-IBGZPJMESA-N 409.534 2.991 30 50 HFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(O)c2)cc1F 24116793 FKOWFIGORCSDFB-LJQANCHMSA-N 414.433 2.680 30 50 HFEA COC(=O)[C@@H]1CCC[C@H]1NCC(=O)Nc1c(C#N)c(C)c(C)n1-c1cccc(F)c1 225668772 NEVKYZMZBGFUOI-IEBWSBKVSA-N 412.465 2.975 30 50 HFEA C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)OCC)cc3)o2)C(=O)NC1=S 5061709 VBVXYCLTJZBRAJ-VBKFSLOCSA-N 410.451 2.936 30 50 HFEA CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccs1 20219517 YBEONRFVOVUKIF-SFHVURJKSA-N 414.483 2.659 30 50 HFEA CN(C)c1nc(N/N=C/c2cc([N+](=O)[O-])ccc2O)nc(Nc2ccc(F)cc2)n1 36022862 KHFJZSIAVYUFSR-KEBDBYFISA-N 412.385 2.880 30 50 HFEA O=C(CC1=C(c2ccccc2)CCC1=O)NC[C@@H](c1cccnc1)N1CCOCC1 827801449 DAMYZAGVNZDBLP-QFIPXVFZSA-N 405.498 2.778 30 50 HFEA C=CCOc1cccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nncn3n2)c1 33088124 IZTHNRSCYVQTKF-INIZCTEOSA-N 401.430 2.657 30 50 HFEA CC(C)(C)OC(=O)N1CCN(c2c(Br)cccc2C#N)C[C@H]1C(=O)O 169725842 DMOBSIYMEOTITI-ZDUSSCGKSA-N 410.268 2.831 30 50 HFEA N#Cc1ccc(N2CCC(C(=O)NS(=O)(=O)c3ccc(F)cc3F)CC2)c(F)c1 1875255604 VACWDJHIOMASDJ-UHFFFAOYSA-N 423.416 2.697 30 50 HFEA C[C@H](Oc1ccccc1)C(=O)O/N=C(\N)c1ccc(I)cc1 4827808 XXJIYDNTYMBJKI-NSHDSACASA-N 410.211 2.922 30 50 HFEA CCOC(=O)Cn1c(C)c(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c2ccccc21 101021511 HNXJPXGNDZCVGD-XQSXRFIZSA-N 405.454 2.654 30 50 HFEA C=CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1cccc(Cl)c1C 20018379 ZUJDKJBMSVDYEP-UHFFFAOYSA-N 421.954 2.989 30 50 HFEA C=CCOc1ccccc1[C@H]1CC(=O)Nc2c1c(C)nn2-c1ccc2nncn2n1 35476251 JOLMMLPUMPGNEY-OAHLLOKOSA-N 401.430 2.657 30 50 HFEA CN(CCc1ccccc1)CCN1CC2(CCN(c3ncccc3C#N)CC2)OC1=O 77408093 KQCAISMKXPPEPL-UHFFFAOYSA-N 419.529 2.919 30 50 HFEA O=C(O)C[C@H]1S/C(=N/N=C/c2ccc([N+](=O)[O-])cc2)N(c2ccc(O)cc2)C1=O 9013877 VKOHOWTVNACYHL-FXFXPHPQSA-N 414.399 2.614 30 50 HFEA C=CCN1CCN(Cc2cccc(OC[C@H](O)CN(C)C3CCCCC3)c2)CC1 95498065 GASJKIMCPQOQPU-HSZRJFAPSA-N 401.595 2.994 30 50 HFEA Cc1ccc(N=C(O)c2cnn3c2C[C@@H](C/N=C(/O)c2cccnc2)CC3)c(O)n1 328606593 SCCGRWWBUMVRHU-AWEZNQCLSA-N 406.446 2.891 30 50 HFEA NS(=O)(=O)c1cc(/C=C/C(=O)c2ccc(OCCCC(=O)O)cc2)ccc1F 1875323055 UZNJEPQKLDDHCL-ONNFQVAWSA-N 407.419 2.613 30 50 HFEA C=CCC(O)(CC=C)CNC(=O)[C@@H]1CCCN1c1nc(C)c2cc(OC)ccc2n1 14878773 REFHOVSDYAJJOK-FQEVSTJZSA-N 410.518 2.915 30 50 HFEA C=C(C)COc1ccc([C@@H]2CC(=O)Oc3c(C(=O)OCC)c[nH]c(=O)c32)cc1OC 217838014 SPHHBYQFQGVFNN-AWEZNQCLSA-N 413.426 2.956 30 50 HFEA biogenic O=C(CCNC(=O)Nc1ccc(Br)cc1)NCC#Cc1cccnc1 1875262627 SCJHCRIJLXBYOI-UHFFFAOYSA-N 401.264 2.524 30 50 HFEA O=C1C(Cl)=C(N2CCN(S(=O)(=O)c3ccccc3)CC2)C(=O)c2ccccc21 1104830 WDKXCEYEHASPSD-UHFFFAOYSA-N 416.886 2.523 30 50 HFEA CC(C)Cc1ccc(S(=O)(=O)N/N=C\c2cn(CC(N)=O)c3ccccc23)cc1 17089257 AUGRLTHGRMVYJU-FMCGGJTJSA-N 412.515 2.638 30 50 HFEA CCOc1ccc(CN2CCN(Cc3ccc(C#CCCO)cc3)C[C@H]2CCO)cc1 104373779 YVRSTGHOBMAZLP-RUZDIDTESA-N 422.569 2.888 30 50 HFEA O=C(NCCc1c[nH]c2ccc(O)cc12)C(=O)Nc1cccc(C#Cc2ccccn2)c1 1875330213 SFWIWDCPHUWKPO-UHFFFAOYSA-N 424.460 2.966 30 50 HFEA COCCn1cc([C@H]2[C@H](CNCc3cccc(C#N)c3)CC(=O)N2C(C)(C)C)cn1 328602161 ANXGYWQSKCDHBM-SIKLNZKXSA-N 409.534 2.879 30 50 HFEA C=CCn1c(SCC(=O)Nc2ccccc2C(N)=O)nnc1-c1ccc(OC)cc1 17093613 HFOHZQVHBGUSOH-UHFFFAOYSA-N 423.498 2.969 30 50 HFEA O=C(C[C@H]1S/C(=N/c2ccsc2)N([C@@H]2CCOC2)C1=O)NCC(F)(F)F 1875265350 MFOVVRLQGUYTID-GPBSPKDDSA-N 407.439 2.537 30 50 HFEA CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2cc3c(cc2C#N)OCO3)c1 1421102 NSSAWMFJPWXRIX-UHFFFAOYSA-N 401.444 2.570 30 50 HFEA COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1 9926611 SVSFJFXRLBTJOH-MRXNPFEDSA-N 414.889 2.939 30 50 HFEA Cc1cccc(C(=O)NC[C@H]2[C@H]3CN(c4cc(C#N)ccn4)C[C@]34CC[C@H]2O4)c1C 1857714848 OORSKEKMJIFSTC-FBHSLPMESA-N 402.498 2.984 30 50 HFEA C=CCNC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1 2938256 SWZDRYREWBOGHJ-UHFFFAOYSA-N 423.332 2.942 30 50 HFEA CCOc1ccccc1CN1CCN(Cc2ccc(C#CCCO)cc2)C[C@@H]1CCO 19792362 BXDSWHWOSFYBRN-VWLOTQADSA-N 422.569 2.888 30 50 HFEA COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)N2NN=NC2=N1 1074078 UMQGYOWUFGRDHA-INIZCTEOSA-N 406.358 2.503 30 50 HFEA C=CCO[C@H]1[C@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@@H](Oc2ccc(OC)cc2)[C@@H]1O 44069152 BALLDQXJTPWKTQ-IROFBDHCSA-N 414.454 2.845 30 50 HFEA in-vitro O[C@H]([C@@H]1CCCCN1CC#CCN1CCCC[C@H]1[C@@H](O)C(F)(F)F)C(F)(F)F 2325710388 UBLPYWFGNAQULX-CAOSSQGBSA-N 416.406 2.545 30 50 HFEA C#CCCC1(CCNC(=O)c2cccc(NN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c2)N=N1 2325893675 QTCBDNPJFUJCDL-ROUUACIJSA-N 405.458 2.660 30 50 HFEA O=C(O)C[C@@H]1SC(N/N=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)=NC1=O 6974394 QVZGLSDJZJKLCS-VXSOZLBZSA-N 422.806 2.904 30 50 HFEA C=CCNC(=O)c1cn(C[C@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 14956357 NOURTUCSCYVPIL-GOSISDBHSA-N 415.534 2.786 30 50 HFEA O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccccc1I 100182533 GVEOHOQTPSOLTP-DCHIIOCASA-N 406.223 2.822 30 50 HFEA O=C(/C=C\c1ccc2c(c1)OCO2)C[C@@]1(O)C(=O)Nc2ccc(Br)cc21 9425446 CLMXZXGFBVUPER-XVHLJWMHSA-N 416.227 2.990 30 50 HFEA CC[C@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)Nc1nnc(C)s1 18285467 ZEFCXVVLCNLQGN-ZDUSSCGKSA-N 412.500 2.978 30 50 HFEA Cc1cc(C(F)(F)F)nn1C[C@H](C)C(=O)N1N=C(C(F)F)C[C@]1(O)C(F)F 6787451 MMRVAUAUIGCWFY-IYQDAUBNSA-N 404.286 2.654 30 50 HFEA C#CCC(C)(C)C(=O)N1CCN(c2ccc(N=C(O)C(C)(C)CC#C)nc2)C(=O)C1 328591268 WAZCULFKCVNIBB-UHFFFAOYSA-N 408.502 2.944 30 50 HFEA Cc1ccccc1NC(=O)C[N+]12CC[N+](CC(=O)Nc3ccccc3C)(CC1)CC2 1768510 AERCPIWVFUTECX-UHFFFAOYSA-P 408.546 2.541 30 50 HFEA CCOC(=O)N1CCN([C@@H]2CCCN(Cc3ccc(C#CC(C)(C)O)cc3)C2)CC1 20540417 QABKVBBCKKBWHV-JOCHJYFZSA-N 413.562 2.548 30 50 HFEA CCCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)(O)OCC[N+](C)(C)C 32789157 SECPDKKEUKDCPG-QGZVFWFLSA-O 412.484 2.871 30 50 HFEA endogenous,in-man Cc1ccc(CN2CCN(Cc3ccc(C#CC(C)(C)O)s3)C[C@H]2CCO)o1 104333238 OABCXAVSLGYJIP-GOSISDBHSA-N 402.560 2.841 30 50 HFEA C[C@H](/N=C(/O)N1CCC[C@H](c2n[nH]cc2C(=O)N(C)C)C1)c1nc(C(C)(C)C)no1 328605263 MXEIAHVCRUBVSY-STQMWFEESA-N 417.514 2.647 30 50 HFEA Cc1ccc(S(=O)(=O)/N=C(\N=C(\S)N2CCOCC2)c2ccccc2)cc1 4159664 JGYHVXGJWNOCPH-UHFFFAOYSA-N 403.529 2.749 30 50 HFEA N#Cc1ccc(NCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c(F)c1 225492150 RBRABPLLWGAYOB-UHFFFAOYSA-N 402.451 2.532 30 50 HFEA C#CCOc1c(Br)cc(/C=C2/C(=O)N(CC)C(=S)N2C)cc1OC 2818551 WLKBWFZVISURKN-LCYFTJDESA-N 409.305 2.889 30 50 HFEA C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)NCc2ccccc2C)c1=O 15004936 OJDMKXWPVRDEQR-UHFFFAOYSA-N 419.481 2.952 30 50 HFEA COc1ccc(/C=C2\Oc3cc(OCC(=O)NCCn4cccn4)ccc3C2=O)cc1 253409709 MGZUJCVTQGHAGO-BKUYFWCQSA-N 419.437 2.703 30 50 HFEA biogenic C=CCOc1ccccc1CN1CCC[C@@H](Cn2cc(C(=O)N3CCCC3)nn2)C1 12509134 UWLOPZGNXARQRY-LJQANCHMSA-N 409.534 2.991 30 50 HFEA C=C(C)CN1C(=O)[C@]2(N[C@H](C)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccccc21 15319924 GZGMLSAYZDFQMJ-AQVRWDIJSA-N 415.493 2.598 30 50 HFEA CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@H]3C[C@@]12[C@@H](O)O3 254818673 JUHQUIOIVOVZQG-CMQZQINRSA-N 402.487 2.574 30 50 HFEA C[C@H](/N=C(/O)N1CCC[C@@H](c2n[nH]cc2C(=O)N(C)C)C1)c1nc(C(C)(C)C)no1 328605262 MXEIAHVCRUBVSY-QWHCGFSZSA-N 417.514 2.647 30 50 HFEA O=C(O)C[C@H]1S/C(=N/N=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)NC1=O 17968382 FMMVOQOHIRLJRS-BPGOPIFBSA-N 422.806 2.904 30 50 HFEA COCCn1cc([C@H]2[C@H](C/N=C(/O)Cc3cccnc3)CC(=O)N2C(C)(C)C)cn1 328603503 GFJYODPCFZKKFA-LAUBAEHRSA-N 413.522 2.812 30 50 HFEA COc1ccc(N2CCN([C@@H]3CCCN(C(=O)C#Cc4ccccc4)C3)CC2)cc1 55108287 OZWNQEYPRMDHMD-HSZRJFAPSA-N 403.526 2.860 30 50 HFEA O=C(O)c1cc(/N=C/c2ccc(/C=C/c3nc(O)[nH]c(=O)c3[N+](=O)[O-])cc2)ccc1O 16400216 AXDDCBDGJUHDBK-YMXGCUFHSA-N 422.353 2.709 30 50 HFEA CCC[C@H]1[C@H]2C[C@H](CN(S(=O)(=O)c3cccc(C#N)c3)C2)[C@@H]2CCCC(=O)N12 2356157692 RBOKCTQXFXNTLY-HNJRGHQBSA-N 401.532 2.748 30 50 HFEA O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccnc1)c1ccc2c(c1)OCCO2 703049 IOPVCVGKPQTQJE-UZLBHIALSA-N 422.437 2.610 30 50 HFEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1)c1ccccc1 19884612 WUEBEWCEWILXKU-OAQYLSRUSA-N 406.482 2.987 30 50 HFEA COC(=O)C[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1cc(OC)c2c(c1)OCO2 253470868 HHQKQIILCZURCR-CQSZACIVSA-N 410.378 2.962 30 50 HFEA COc1ccc(NC[C@H](O)Cn2c3ccccc3n3c(=O)cc(C)c(C#N)c23)cc1 2380391 SOONLAYAVSRWBV-KRWDZBQOSA-N 402.454 2.916 30 50 HFEA CC[C@@H](C)/N=C(/NCCNC(=O)OC(C)(C)C)[C@H](C#N)c1ccc([N+](=O)[O-])cn1 225504722 SXTXEPKFLGBVBO-UKRRQHHQSA-N 404.471 2.908 30 50 HFEA C=C[C@@H]1CC[C@H]1C(=O)N[C@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cccc(NC(=O)NC)c1 2325873028 WGELPEXBWHYTKK-MRBRGOBGSA-N 410.518 2.902 30 50 HFEA C#CCCC1(CCC(=O)NCc2ccccc2CS(=O)(=O)N2CCCC2)N=N1 2325894728 KTXSRSXRZSRYFE-UHFFFAOYSA-N 402.520 2.584 30 50 HFEA C#CCN(Cc1ccco1)C(=O)c1ccc(OC2CCN(C(=O)CCOC)CC2)cc1 12594720 ZXVKFCORVMFMBS-UHFFFAOYSA-N 424.497 2.962 30 50 HFEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccco1)c1ccc(F)cc1 18059943 VDVQATIWFPJWHM-LJQANCHMSA-N 414.433 2.719 30 50 HFEA C=CCN(CC=C)C(=O)c1sc2ncnc(NCCN3CCOCC3)c2c1C 19742060 YVABGJYQEAIPNX-UHFFFAOYSA-N 401.536 2.558 30 50 HFEA N#Cc1ccccc1C(=O)N1CCO[C@@H](CN2CCC(O)CC2)[C@@H]1c1ccccc1 1857718537 JMYALBVOCUJJFY-GOTSBHOMSA-N 405.498 2.597 30 50 HFEA CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc(Cl)c1O 4435036 ROCPNBZZAAHRMU-RBIVETJNSA-N 407.850 2.700 30 50 HFEA NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1CCCc1nnc2ccccn12 218446538 PUHOXQWZNSDIHS-UHFFFAOYSA-N 416.510 2.998 30 50 HFEA CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 257356811 KLBDEWJNSCEHLH-UWBDBQSUSA-N 418.530 2.598 30 50 HFEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCc1cccc(Cl)c1)C2 14541443 VGHUAFBVQQWGMQ-SFHVURJKSA-N 414.937 2.842 30 50 HFEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(O)cc1 239231193 VCBASRSLEQYOGP-JLBUNGTFSA-N 413.470 2.957 30 50 HFEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(F)c2)[C@H]1c1cccnc1 6308923 JOPFXCAFJYRRAT-GOSISDBHSA-N 400.406 2.844 30 50 HFEA O=C(O)C[C@@H]1S/C(=N/N=C/c2ccc([N+](=O)[O-])cc2)N(c2ccc(O)cc2)C1=O 9013876 VKOHOWTVNACYHL-ONXGYKHPSA-N 414.399 2.614 30 50 HFEA COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nc(C)cc(C)c2C#N)c1 944660 CUJBZVVWIHUAJT-UHFFFAOYSA-N 413.455 2.874 30 50 HFEA C=CCn1c(SCC(=O)N2CCOCC2)nc2scc(-c3ccco3)c2c1=O 1100429 CXHVPBGOYNWKBJ-UHFFFAOYSA-N 417.512 2.855 30 50 HFEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCc1ccc(Cl)s1)C2 14538638 QYRAPVFGHCRNQO-AWEZNQCLSA-N 420.966 2.904 30 50 HFEA COc1ccc(OC)c(S(=O)(=O)N/N=C\c2ccc(OC(C)C)c(OC)c2)c1 32575725 KGJLCDIPFRLUGV-NDENLUEZSA-N 408.476 2.812 30 50 HFEA N#Cc1cccc(CN2CCC(N3C[C@@H](COc4ccc(F)cc4)OCC3=O)CC2)c1 299798125 VOQMDAJSMZYPTD-QHCPKHFHSA-N 423.488 2.968 30 50 HFEA CCN(C)[C@@H]1CCN(c2cc(N3CC[C@@H](N(C)CC)C3)c([N+](=O)[O-])cc2C#N)C1 1875256873 VIQQFSDSSMENTE-QZTJIDSGSA-N 400.527 2.527 30 50 HFEA C=C[C@@H]1CC[C@H]1C(=O)N1CCC[C@H]1CN(C)C(=O)Cn1sc2ccccc2c1=O 2325872927 RTYGVUQYACXYLU-IXDOHACOSA-N 413.543 2.725 30 50 HFEA C#CCCC1(CCC(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2c2ccnn2C)N=N1 2325895005 LRGIQPAQEPVIDT-KRWDZBQOSA-N 414.510 2.896 30 50 HFEA COCCn1cc([C@H]2[C@H](C/N=C(/O)c3cncc(C)c3)CC(=O)N2C(C)(C)C)cn1 328603165 FGUSYYDECRGYQY-OXJNMPFZSA-N 413.522 2.926 30 50 HFEA Cc1c(S(=O)(=O)N2CCCN(C(=O)C3CC3)CC2)sc2ccc(C#N)cc12 1309409234 SVCNANZEPXBSKS-UHFFFAOYSA-N 403.529 2.714 30 50 HFEA C#CCCC1(CCNC(=O)[C@@H]2C[C@H]2C(=O)Nc2ncc(Br)s2)N=N1 2325901234 ZAGYPLYIXSXMSV-NXEZZACHSA-N 410.297 2.562 30 50 HFEA COc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)c1OC 19957704 SMXVZMCJTVGJAF-GOSISDBHSA-N 414.458 2.827 30 50 HFEA COC(=O)[C@@H]1/C(=N/Nc2ccccc2)C[C@](C)(O)[C@H](C(=O)OC)[C@H]1c1ccccc1 230095047 FNQSYUISCOHNER-XNGUANMOSA-N 410.470 2.971 30 50 HFEA Cc1c(C(=O)N(C)C)sc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1C#N 2102743 FHSJQVNPEAYVHV-UHFFFAOYSA-N 403.376 2.699 30 50 HFEA CCOC(=O)C1=C(C)N/C(=C\c2ccc(OCC(=O)NCc3ccccc3)cc2)C1=O 19859095 JSWGVPQTQRAPFA-MOSHPQCFSA-N 420.465 2.732 30 50 HFEA CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C 1772491609 MRECAIZOMKKXOZ-OYSHPXETSA-N 418.530 2.743 30 50 HFEA CCOc1ccc(-c2nnc(S)n2N/N=C/c2ccccc2OCC(=O)O)cc1 6876135 NIDBBFMWVLWUJE-RGVLZGJSSA-N 413.459 2.674 30 50 HFEA Cc1ccnc(NS(=O)(=O)c2ccc(NC=C3C(=O)CC(C)(C)CC3=O)cc2)n1 100142966 UTEUGHYEQFYZNN-UHFFFAOYSA-N 414.487 2.840 30 50 HFEA CCN(CC)S(=O)(=O)c1cccc(C(=O)N2CCC[C@]3(CCCCO3)[C@H]2C#N)c1 328594387 GXRJYCHAIPRTBM-TZIWHRDSSA-N 419.547 2.785 30 50 HFEA N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cc2ccc3c(c2)CCC3)c1 754787684 ZMFJKBHXQYQBCX-UHFFFAOYSA-N 419.300 2.857 30 50 HFEA COc1ccc(/C=C2/Oc3cc(OCC(=O)NCCn4ccnc4)ccc3C2=O)cc1 253409840 MNKBQGNSJIPOHK-CIAFOILYSA-N 419.437 2.703 30 50 HFEA biogenic CC(C)(/C(O)=N/C[C@@H]1CCn2ncc(C(=O)N3CCOCC3)c2C1)c1ccccc1 328604114 IOFIANBKOPAOMJ-QGZVFWFLSA-N 410.518 2.852 30 50 HFEA N#Cc1ccccc1CN1C[C@@H]2[C@H](CNC(=O)Cc3cccs3)[C@H]3CC[C@]2(C1)O3 1857726542 WLKIGDIWACVHLU-ZZLPTCMGSA-N 407.539 2.958 30 50 HFEA Cc1ccc(S(=O)(=O)N/N=C/c2ccc(I)cc2)cc1 1215755 MZBAXNMNOXJRHC-MHWRWJLKSA-N 400.241 2.912 30 50 HFEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)cc1 17045070 RJLQJRFXAJFXIM-IBGZPJMESA-N 412.511 2.967 30 50 HFEA O=C1Nc2ccc(Br)cc2/C1=N/NS(=O)(=O)c1ccc(Cl)cc1 1196248 HDTYNHXBMFPPGK-UHFFFAOYSA-N 414.668 2.737 30 50 HFEA O=C(N=C1C=CC(=C(O)Nc2cccc(Cl)c2)C=C1)N[C@H]1CCS(=O)(=O)C1 334158581 WNIUZWHEYGPFSB-INIZCTEOSA-N 407.879 2.985 30 50 HFEA Cc1cccc2c1[nH]c1nc(N/N=C3/C(=O)N(C)c4ccc([N+](=O)[O-])cc43)nnc12 8456296 FGJUMGTUXDSRRL-XQNSMLJCSA-N 402.374 2.515 30 50 HFEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)NC[C@H]3CCOC3)nc2c1=O 72436439 CESUTYWQFZQLMU-CQSZACIVSA-N 412.877 2.769 30 50 HFEA Cn1c(=O)nc(O)c2nc(C/C(=N/c3ccccc3Cl)c3ccccc3)c(=O)[nH]c21 1775970570 GUPQJZURIMQZLO-HAHDFKILSA-N 421.844 2.739 30 50 HFEA O=C1C[C@H]2N(Cc3ccc(C#CCCO)cc3)CC[C@]23O[C@@H](c2ccccc2)CN13 1857729750 GDMHSCWMLQICFT-OYRHQHFDSA-N 402.494 2.695 30 50 HFEA C#C[C@@](C)(CC)NC(=O)Cn1nnc(-c2ccc(OCc3ccccc3F)cc2)n1 4594237 QFTGPRZQHGUPLX-QFIPXVFZSA-N 407.449 2.976 30 50 HFEA C#CCCC1(CCC(=O)Nc2ccc(OCCN3C(=O)NC(C)(C)C3=O)cc2)N=N1 2325900302 SULJODLRKUTIAY-UHFFFAOYSA-N 411.462 2.690 30 50 HFEA CCOC(=O)[C@H](C)Oc1cc(Cl)c([C@H]2NC(=O)NC(C)=C2C(C)=O)cc1OC 5064481 YRSFQRXDSFIUOI-APPDUMDISA-N 410.854 2.896 30 50 HFEA C[C@]12CCC(=O)[C@@H]3C(=O)[C@H](C[C@@H]4[C@@H]1[C@H](O)C[C@@]1(C)[C@H]4CC[C@@]14CCC(=O)O4)[C@]32C#N 257349413 NZCAVZYUHDBHGW-XXYWXCMGSA-N 411.498 2.573 30 50 HFEA O=C(O)C[C@@H]1S/C(=N/N=C/c2ccc(OCc3ccccc3F)cc2)NC1=O 5649783 ZZVSDHWNUJUNNN-CTJICSLTSA-N 401.419 2.801 30 50 HFEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](N1CCN(C(C)C)CC1)C2 23354240 KFYSNBSUFKTHOP-HXUWFJFHSA-N 413.610 2.969 30 50 HFEA O[C@H]([C@@H]1CCCCN1CC#CCN1CCCC[C@@H]1[C@@H](O)C(F)(F)F)C(F)(F)F 2325710389 UBLPYWFGNAQULX-QKPAOTATSA-N 416.406 2.545 30 50 HFEA N=c1nc2c(c[nH]1)CC[C@@]21CCCN(C(=O)CC2=C(c3ccccc3)CCC2=O)C1 2356154857 NAFCDSKQVNRBIF-XMMPIXPASA-N 402.498 2.902 30 50 HFEA C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1ccc(OC(F)(F)F)cc1 1430228 SJDDNGBUBRCMDE-UHFFFAOYSA-N 400.382 2.641 30 50 HFEA N#Cc1ccccc1NC(=O)CSc1nc(=O)cc(N)n1CCc1ccccc1 4784202 SDQCEICLPDLOOH-UHFFFAOYSA-N 405.483 2.671 30 50 HFEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(F)cc1)c1ccco1 17721267 YWGROVRGFJFBKK-LJQANCHMSA-N 414.433 2.719 30 50 HFEA N#Cc1ccc(CN2CCC(N3C[C@H](COc4ccc(F)cc4)OCC3=O)CC2)cc1 299785649 LBOHLNUQKNZTGH-HSZRJFAPSA-N 423.488 2.968 30 50 HFEA O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1F)c1cccs1 19883246 GKSKSDNRNPXFJZ-SFHVURJKSA-N 416.474 2.798 30 50 HFEA C/C(O)=N/S(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)/N=C(/C)O)ccc1-2 847222 UMGLSZQIPOZLAY-UHFFFAOYSA-N 408.457 2.588 30 50 HFEA C=CCc1ccc(OC[C@H](O)CN2CCN(c3ccccc3OC)CC2)c(OC)c1 19790820 IFHKJEOOYWBKRY-HXUWFJFHSA-N 412.530 2.994 30 50 HFEA C=CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nncn3n2)cc1 35476267 VOWNASXCPMWDGT-MRXNPFEDSA-N 401.430 2.657 30 50 HFEA O=C(c1cnn2c1C[C@@H](C/N=C(/O)c1cccc(Cl)c1)CC2)N1CCOCC1 328606623 SEJGLTJIBHGEFY-AWEZNQCLSA-N 402.882 2.576 30 50 HFEA C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)N3CCC[C@@H](OC)C3)nc2c1=O 72422334 XARAUPCUVHOCCQ-MRXNPFEDSA-N 410.474 2.810 30 50 HFEA Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)ON1C(=O)c2cccc3cccc(c23)C1=O 2841938 RQLNWXPWMFKWJF-UHFFFAOYSA-N 412.379 2.973 30 50 HFEA COC(=O)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 795048 ABYZBIHONOOAGR-QAPCUYQASA-N 411.410 2.824 30 50 HFEA COC(=O)C[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1cc(OC)c2c(c1)OCO2 253470866 HHQKQIILCZURCR-AWEZNQCLSA-N 410.378 2.962 30 50 HFEA Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(Cl)cc1)C1=C(N2)c2ccccc2C1=O 974459 GNWIPWSWQNAJNM-OAHLLOKOSA-N 405.841 2.902 30 50 HFEA CCOc1ccc(CN2CCN(Cc3ccc(C#CCCO)cc3)C[C@@H]2CCO)cc1 20600864 YVRSTGHOBMAZLP-VWLOTQADSA-N 422.569 2.888 30 50 HFEA C=CCN1C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@@H]32)C(O)=NC1=S 4624639 JUNDWIBVRGDXRW-DNVCBOLYSA-N 400.460 2.766 30 50 HFEA NC[C@H](CNC(=O)C(=O)Nc1cccc(C#Cc2cccs2)c1)c1ccccc1 1875352572 LXDXIYXADHXGJF-LJQANCHMSA-N 403.507 2.945 30 50 HFEA C#CCCC1(CCNC(=O)CCN(CC)Cc2nc(O)c3cccc(C)c3n2)N=N1 2325893755 ZLZSNKIQPHFVSW-UHFFFAOYSA-N 408.506 2.938 30 50 HFEA CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C\c3ccc(C)o3)NC2=O)cc1 5565203 NCXCHUYBFNGQTR-YODDIOPGSA-N 400.460 2.937 30 50 HFEA CCCCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1B1OC(C)(C)C(C)(C)O1 170005436 HFTJRKJIQSTKJX-UHFFFAOYSA-N 423.262 2.963 30 50 HFEA COc1cccc(N(C(C)=O)C2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)c1 4281648 KVLDIZUWRCVXGU-UHFFFAOYSA-N 406.438 2.671 30 50 HFEA C=CCNC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1 2935335 JQOGNZSIZSSOMS-UHFFFAOYSA-N 404.488 2.510 30 50 HFEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NCCCOC(C)C)C2 14743666 ZMOYAVBSEYKDQE-KRWDZBQOSA-N 406.596 2.520 30 50 HFEA C=CCN(Cc1nc(-c2ccc(C(=O)OC)cc2)oc1C)[C@@H]1CCS(=O)(=O)C1 19731222 YHAKVINYUUGHKH-QGZVFWFLSA-N 404.488 2.612 30 50 HFEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N3CCCOCC3)nc2c1=O 72467880 PYXKHHBBZQEGLW-UHFFFAOYSA-N 412.877 2.865 30 50 HFEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3ccco3)C(=O)[C@@]12C 253410422 NIHSZYUYOHYXBI-LJJIPZOBSA-N 423.421 2.951 30 50 HFEA biogenic C=CCn1c(CNC(=O)c2ccco2)nnc1SCc1nc2ccccc2c(=O)[nH]1 1060665 SBAFLKGHMSYALC-UHFFFAOYSA-N 422.470 2.516 30 50 HFEA CCN(CC)C(=O)c1sc(NC(=O)CCn2cc([N+](=O)[O-])cn2)c(C#N)c1C 2782256 RQEFVDQDZQPHNI-UHFFFAOYSA-N 404.452 2.544 30 50 HFEA C=CCN(c1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1)S(C)(=O)=O 2879569 ZEVOVAGHRITFDQ-UHFFFAOYSA-N 418.515 2.628 30 50 HFEA CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C\c3cccc(O)c3)NC2=O)cc1 5565206 IAEUVTWXSMOQND-RHLNUJDMSA-N 412.471 2.741 30 50 HFEA N#Cc1nc(-c2ccccc2)oc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1 1857799649 QMVJSOGCKXBGRX-UHFFFAOYSA-N 408.483 2.720 30 50 HFEA C#CCCC1(CCC(=O)Nc2ccc3oc(=O)n(CC(=O)N4CCCCC4)c3c2)N=N1 2325894706 JJWCNTFOVSCILQ-UHFFFAOYSA-N 423.473 2.901 30 50 HFEA COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Cl)c1 8215766 NVCZZJMIHLQRKS-MRXNPFEDSA-N 414.889 2.939 30 50 HFEA C/C(=N\NS(=O)(=O)c1ccccc1)c1ccc(I)cc1 12343280 NNHSEDSDQVPRNR-LFIBNONCSA-N 400.241 2.994 30 50 HFEA COc1ccc(OC)c(S(=O)(=O)N/N=C\c2c[nH]nc2-c2ccc(F)cc2)c1 32575628 DZFCZDQXQNGQTC-NHDPSOOVSA-N 404.423 2.545 30 50 HFEA C#CC(C)(C)NC(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccccc1 4957228 OOOQNSCNUGRKLQ-UHFFFAOYSA-N 400.500 2.809 30 50 HFEA N#Cc1ccc(C(=O)N2CC[C@H](n3cc(-c4nc(-c5ccccc5)no4)nn3)C2)cc1 169778653 YNAKBGMIZCBWFK-SFHVURJKSA-N 411.425 2.954 30 50 HFEA CC(C)OP(=O)(OC(C)C)C(=NOC(=O)c1ccc([N+](=O)[O-])cc1)C(N)=O 254448527 KUTQYFHQYNZUFS-UHFFFAOYSA-N 401.312 2.594 30 50 HFEA COc1cccc(-n2nc(C)c([C@@H]3COCCN3C(=O)C#CC3CCOCC3)c2C)c1 952892319 GTHYYADRIQESMT-QFIPXVFZSA-N 423.513 2.828 30 50 HFEA N#Cc1ccc(S(=O)(=O)NC(=O)[C@@H]2CCCN2C(=O)C2CCCCC2)cc1Cl 2325722797 WXTUNIPHEZJCSK-KRWDZBQOSA-N 423.922 2.588 30 50 HFEA C=CCOCCCNC(=O)N1CCOC[C@@H]1c1c(C)nn(CC(F)(F)F)c1C 952893401 LPSQIDXWACWYKF-OAHLLOKOSA-N 404.433 2.738 30 50 HFEA COc1ccccc1N1C(=O)C[C@@H](SC(=N)N/N=C(\C)c2ccc(O)cc2)C1=O 5028823 NPUKTURVZDTKDV-ORWNMUSCSA-N 412.471 2.714 30 50 HFEA COCCN1CC[C@@H](CN(C)S(=O)(=O)c2sc3ccc(C#N)cc3c2C)C1 952990033 VIIIUQDBKAVVJG-INIZCTEOSA-N 407.561 2.670 30 50 HFEA COc1ccc(CN2CCN(Cc3ccc(C#CCCO)cc3)C[C@H]2CCO)cc1C 107100255 VDXDSEYMKQUEOY-RUZDIDTESA-N 422.569 2.806 30 50 HFEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1ccc(Cl)s1)C2 14538637 QYRAPVFGHCRNQO-CQSZACIVSA-N 420.966 2.904 30 50 HFEA CC(C)(O)C#Cc1ccc(CN2CCC[C@H](CCC(=O)N3CCOCC3)C2)s1 12709101 PKJPRVVIATWBDB-GOSISDBHSA-N 404.576 2.722 30 50 HFEA C/C(=N\N=C(/N)S[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O)c1cccs1 15162860 ARXRXCDIRUPXFH-ANKPHQHTSA-N 416.484 2.550 30 50 HFEA O=C(C[C@@H]1S/C(=N/c2ccsc2)N([C@H]2CCOC2)C1=O)NCC(F)(F)F 1875265352 MFOVVRLQGUYTID-XFYXFVKSSA-N 407.439 2.537 30 50 HFEA C#CCNC(=O)c1cccc(-c2noc([C@H]3CC(=O)N(C)[C@@H]3c3ccc(F)cc3)n2)c1 770867127 YVZZNUXMOUMKEM-AZUAARDMSA-N 418.428 2.926 30 50 HFEA COc1cc(-c2n[nH]c(=S)n2/N=C/c2ccc(O)cc2O)cc(OC)c1OC 5795171 IJGIDLCNRUTABR-DJKKODMXSA-N 402.432 2.927 30 50 HFEA CC/N=C(/O)c1cn(-c2ccccc2)nc1[C@@H]1CCCN(C(=O)c2nccnc2N)C1 328602375 BMIUHCSVCZXDGO-OAHLLOKOSA-N 419.489 2.589 30 50 HFEA C=CCO[C@H]1CCN(C(=O)C23CCC(C(=O)N4CC[C@@H](OCC=C)C4)(CC2)CC3)C1 2325750092 BMYQTPXMURLMRM-TUUBTQOTSA-N 416.562 2.934 30 50 HFEA Cc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)o1 19216356 XLLPQLFIAAABFE-IBGZPJMESA-N 414.433 2.638 30 50 HFEA C=CCOCCN(C)C(=O)c1ccc(Cn2cc(-c3csc(C(=O)O)c3)nn2)o1 1875355292 GKYKXQZSYUOHMK-UHFFFAOYSA-N 416.459 2.621 30 50 HFEA C=CCNc1ncnc2sc(C(=O)NCC3(N4CCOCC4)CCCC3)c(C)c12 19743422 XITQGGKMWLYUJV-UHFFFAOYSA-N 415.563 2.972 30 50 HFEA CC(C)(O)C#Cc1ccc(CN2CCC[C@@H](CCC(=O)N3CCOCC3)C2)s1 12709094 PKJPRVVIATWBDB-SFHVURJKSA-N 404.576 2.722 30 50 HFEA C=C(C)COc1ccc([C@H](CC(=O)OC)c2c(O)cc(C)n(CC(=O)O)c2=O)cc1 217614098 WVXQGCAYJZZGFI-KRWDZBQOSA-N 415.442 2.597 30 50 HFEA biogenic Cc1noc(C)c1C/N=C(/O)c1cnn2c1C[C@H](C/N=C(/O)c1cccnc1)CC2 328604082 ILKAXSRWMWCEKU-OAHLLOKOSA-N 408.462 2.955 30 50 HFEA CCc1ccc(C/C(O)=N/C[C@H]2CCn3ncc(C(=O)N4CCOCC4)c3C2)cc1 328606005 QCJLRMVSTQHQAR-IBGZPJMESA-N 410.518 2.680 30 50 HFEA Cc1cccc(CN2CCN(Cc3ccc(C#CC(C)(C)O)s3)C[C@H]2CCO)n1 104506857 FFFBDNWPDRVVDF-HXUWFJFHSA-N 413.587 2.643 30 50 HFEA Cc1nccc(=NCc2cccc(C(=O)N[C@H](C#N)c3cnn(-c4ccccc4)c3)c2)[nH]1 1875365249 POADYFRFRACLEE-JOCHJYFZSA-N 423.480 2.999 30 50 HFEA N#Cc1cc2c(nc1SCC(=O)NCc1ccc3c(c1)OCO3)C1CCN2CC1 4623379 VCRREYBMZCLMNL-UHFFFAOYSA-N 408.483 2.788 30 50 HFEA Cc1cc(Br)ccc1OCC(=O)O/N=C(\N)c1ccc([N+](=O)[O-])cc1 4845527 HXYNCCDNZRSMKX-UHFFFAOYSA-N 408.208 2.908 30 50 HFEA Cn1cc(C(=N)O)c([C@H]2CCCN(CC(O)=Nc3nnc(C(C)(C)C)s3)C2)n1 328607900 XGUHYPMLESAPDM-NSHDSACASA-N 405.528 2.920 30 50 HFEA COc1ccc(CC/N=C(/S)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 6490633 WIQSBBYQHJYVOE-UHFFFAOYSA-N 419.572 2.530 30 50 HFEA N#Cc1ccccc1CN1CCC(N2C[C@@H](COc3ccc(F)cc3)OCC2=O)CC1 299788826 SWRLUQVYMMCPCS-QHCPKHFHSA-N 423.488 2.968 30 50 HFEA N#Cc1cccnc1N1CCC(NCc2cn(CCC(N)=O)c3ccccc23)CC1 55309635 NZNHWPFQQLDWAU-UHFFFAOYSA-N 402.502 2.542 30 50 HFEA CCOc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)C[n+]2cc(O)on2)cc1 11874418 KQCUJCGIOFDJGT-QHCPKHFHSA-O 419.461 2.722 30 50 HFEA C#CCCCS(=O)(=O)N1CC[C@@](c2nc(-c3ccccc3)no2)(C(F)(F)F)C1 952894095 PLZZCEUPTBAWGS-QGZVFWFLSA-N 413.421 2.986 30 50 HFEA Cc1cc(F)c(C#N)cc1NC(=O)C(=O)NC1CCN(c2nc3ccccc3[nH]2)CC1 2325873770 SRIAHDITSMGBMC-UHFFFAOYSA-N 420.448 2.606 30 50 HFEA CCOC(=O)N1CCN([C@H]2CCCN(Cc3ccc(C#CC(C)(C)O)s3)C2)CC1 19741664 YSJQUYTUQIMNFT-SFHVURJKSA-N 419.591 2.609 30 50 HFEA C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cccc(C(=O)O)c3C)c2C)C(=O)NC1=S 2805904 DEQFMGFATMIMGI-GZTJUZNOSA-N 423.494 2.913 30 50 HFEA N#Cc1ccccc1CN1CCC(N2C[C@H](COc3ccc(F)cc3)OCC2=O)CC1 299788823 SWRLUQVYMMCPCS-HSZRJFAPSA-N 423.488 2.968 30 50 HFEA COCCn1cc([C@H]2OCC[C@@H]2/C(O)=N/[C@@H](C)c2ccc(-n3cncn3)cc2)cn1 328605822 PJEMCVHKWRRIKQ-RYGJVYDSSA-N 410.478 2.906 30 50 HFEA C#CCCC1(CCC(=O)N2CCC[C@H](CNS(=O)(=O)c3ccc(C)cc3)C2)N=N1 2325894646 FRRVQAKHCIMWKL-GOSISDBHSA-N 416.547 2.868 30 50 HFEA N#Cc1c(SCC(=O)NCc2ccc(Cl)cc2)sc2c(=O)[nH]c(O)nc12 4987706 XPVPWILSPVTYMK-UHFFFAOYSA-N 406.876 2.624 30 50 HFEA O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])cc(Br)c1O 100182505 QAKRZOFDQHVMJX-KISMZFHJSA-N 420.219 2.594 30 50 HFEA CCOc1cc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CCC3)ccc1O 4644573 JILHTKWPCKQERL-HXUWFJFHSA-N 401.459 2.948 30 50 HFEA Cc1cc(=NC(=O)c2ccc3c(c2)NC(=O)[C@@H](C)N3C)[nH]n1-c1cccc(C#N)c1 2325743782 NPPFUNGFZKCCMK-CQSZACIVSA-N 400.442 2.503 30 50 HFEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](NCCc1ccccc1)C2 14539824 WZMPVWUUQAITOJ-LJQANCHMSA-N 410.587 2.948 30 50 HFEA CCOC(=O)[C@H](COS(=O)(=O)c1ccc(C)cc1)NC(=O)OCc1ccccc1 31495639 GFSFXIOOUGXOOH-SFHVURJKSA-N 421.471 2.558 30 50 HFEA C#CCCC1(CCC(=O)NCc2cccc(N3C(=O)N[C@@](C)(C4CC4)C3=O)c2)N=N1 2325894721 KMBTUFLCXHTYDC-NRFANRHFSA-N 407.474 2.883 30 50 HFEA O=C(O)C[C@H]1SC(N/N=C/c2ccc(OCc3ccc(F)cc3)cc2)=NC1=O 6996806 OVPHOUFYRMRBKE-PPAWOMOGSA-N 401.419 2.801 30 50 HFEA C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C(=O)c3cc(C(C)C)n[nH]3)CC2)C1=O 11789965 YWOBNMVXIFWRAC-OAQYLSRUSA-N 401.511 2.662 30 50 HFEA CC1(C#N)CCN(C(=O)[C@@H]2CC(=O)N(c3nnc(Cc4ccccc4)s3)C2)CC1 1857720585 ALKUQFARKAXWGT-MRXNPFEDSA-N 409.515 2.634 30 50 HFEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1)c1ccco1 1157101 ANBXEGYIECEXLK-QGZVFWFLSA-N 402.472 2.642 30 50 HFEA COc1ccccc1N1C(=O)C[C@H](S/C(N)=N/N=C(\C)c2ccc(F)cc2)C1=O 5073752 UHASGACHYKACSK-FZJZADEZSA-N 414.462 2.938 30 50 HFEA O=C(COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)NCc1ccccc1 1168014 NHMKIIPNISJRES-LFVJCYFKSA-N 423.494 2.694 30 50 HFEA COc1cc(/C=N/n2c(S)nnc2-c2ccccn2)cc(Br)c1O 1474265 UNARRWKLDNBCIY-QGMBQPNBSA-N 406.265 2.988 30 50 HFEA C=CCNC(=O)CSc1cc([N+](=O)[O-])cc(S(=O)(=O)Cc2ccccc2)c1 2112633 IDFJNMNFHGKTOO-UHFFFAOYSA-N 406.485 2.963 30 50 HFEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N[C@@H]3CCCOC3)nc2c1=O 72412220 KPIDYNJZXWXLCT-CQSZACIVSA-N 412.877 2.911 30 50 HFEA Cc1cc(C#N)ccc1Oc1ccc(C(=O)NS(=O)(=O)C2CCOCC2)cc1 1319572043 KODFJACXLKXPNZ-UHFFFAOYSA-N 400.456 2.898 30 50 HFEA Cn1cc(C#N)cc1C(=O)N1CCC[C@@]2(CCc3c(O)nc(-c4cccnc4)nc32)C1 1857709092 DWKRQEXFEWSIJD-HSZRJFAPSA-N 414.469 2.575 30 50 HFEA C=CCNC(=O)CSc1nnc(Cn2nc(C(F)F)cc2C(F)F)n1CC 2792510 ZCUTVTSDUYQOBW-UHFFFAOYSA-N 406.409 2.812 30 50 HFEA C/C(=N\NC(=N)S[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O)c1ccc(O)cc1 5029975 HQAUZEZYSSPCEU-RSFOSLOZSA-N 400.435 2.845 30 50 HFEA Cc1ccc(CN2CCN(C(=O)c3cccc(C#CC(C)(C)O)c3)[C@@H](C)C2=O)cc1 952868576 CIELLMIIGTZRMB-IBGZPJMESA-N 404.510 2.991 30 50 HFEA O=C(O)c1ccccc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 4737377 VTZDXOVZMQPFAB-PXLXIMEGSA-N 409.494 2.996 30 50 HFEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)cc1 4333480 IIODPWNFZWXBOD-NRFANRHFSA-N 421.497 2.691 30 50 HFEA CC#CC(=O)N1CCC([C@@]2(CCC(C)C)NC(=O)N(Cc3ccccn3)C2=O)CC1 11840075 AEDGRLXGXRUDBQ-HSZRJFAPSA-N 410.518 2.570 30 50 HFEA C=CCNc1ccc(C(=O)N[C@@H]2C3CN4CCN(C3)CC2(c2ccccc2)C4)cc1 820488709 UZJONLSTUJAKEH-JKJRPBHFSA-N 402.542 2.582 30 50 HFEA C=CCN(Cc1nc(-c2cc(OC)c3c(c2)OCO3)oc1C)[C@@H]1CCS(=O)(=O)C1 19773032 YMGUXIHVKQQIFA-OAHLLOKOSA-N 420.487 2.562 30 50 HFEA COc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cccnc32)cc1 224682798 GIJHZCYIKPBSJF-UHFFFAOYSA-N 414.292 2.581 30 50 HFEA CCOC(=O)[C@@H]1CCCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@H]4C[C@@H]32)C1 252346954 MRCZGRKLFRRWMY-HKKUHPBVSA-N 405.535 2.789 30 50 HFEA biogenic C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)N3CCC[C@H](OC)C3)nc2c1=O 72422333 XARAUPCUVHOCCQ-INIZCTEOSA-N 410.474 2.810 30 50 HFEA C#CCCC1(CCC(=O)NC[C@H]2CN(Cc3ccccc3)Cc3nccn3C2)N=N1 2325894984 GRAWODDEGCVCBQ-FQEVSTJZSA-N 404.518 2.987 30 50 HFEA C=CCOc1ccccc1CN1CCc2nnc([C@H](C)NC(=O)c3ccco3)n2CC1 12034791 KSNOEPJIKHGJPD-KRWDZBQOSA-N 421.501 2.985 30 50 HFEA CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc(Cl)c1O 13147404 ROCPNBZZAAHRMU-QEKSWQHZSA-N 407.850 2.700 30 50 HFEA C=CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCCOC)C1=O 1745265 VOAQZYLIXYJOBY-OWBHPGMISA-N 416.528 2.530 30 50 HFEA N#C[C@H]1C(O)=NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=NC12CCCCC2 8994193 SDOMBGQEXCPWSC-KRWDZBQOSA-N 409.490 2.702 30 50 HFEA COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C)C)cc1OC 19788341 WAIWCJYVBSHUIJ-FQEVSTJZSA-N 410.470 2.844 30 50 HFEA Cc1cc(OC[C@H]2CCCO2)ccc1S(=O)(=O)Nc1nc2n(c1C#N)CCS2 328593969 FDJFDSONAIGVNE-CQSZACIVSA-N 420.516 2.528 30 50 HFEA C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H](NCCC1=CCCCC1)C2 14743816 NPZJFIZOOJAKIT-FQEVSTJZSA-N 411.594 2.794 30 50 HFEA CC[C@@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)Nc1nnc(C)s1 18285463 ZEFCXVVLCNLQGN-CYBMUJFWSA-N 412.500 2.978 30 50 HFEA C=CCOc1ccccc1[C@H]1CC(=O)Nc2c1c(C)nn2-c1ccc2nnc(C)n2n1 21726282 BRKJMWMLLFTPQH-MRXNPFEDSA-N 415.457 2.966 30 50 HFEA O=C1N/C(=N/S(=O)(=O)c2ccccc2)S/C1=C1\C(=O)Nc2ccc(Cl)cc21 13381919 OMTWFHFYHOQMOV-YPKPFQOOSA-N 419.871 2.611 30 50 HFEA C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)oc1C)[C@H]1CCS(=O)(=O)C1 19772083 JNIOEGMFTHNFAJ-INIZCTEOSA-N 406.504 2.842 30 50 HFEA Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1sc2c(c1C#N)CCC2 1430026 NICDWCCHIPPXEK-UHFFFAOYSA-N 410.253 2.923 30 50 HFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 17836715 NPNDJYZDZUMMKS-SFHVURJKSA-N 412.398 2.564 30 50 HFEA COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C)C)cc1OC 19788343 WAIWCJYVBSHUIJ-HXUWFJFHSA-N 410.470 2.844 30 50 HFEA COC(=O)C1=C(C)N/C(=C\c2ccc(OCC(=O)Nc3ccc(OC)cc3)cc2)C1=O 19830601 NEDVJUJCSRVULQ-UNOMPAQXSA-N 422.437 2.673 30 50 HFEA C=CCn1c(-c2cccc(Cl)c2)cn2cc(C(=O)NC3CCOCC3)nc2c1=O 72429110 SBINHBPIOQVYFD-UHFFFAOYSA-N 412.877 2.911 30 50 HFEA CCOC(=O)c1ccc(NC2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)cc1 4414718 LGLPQPVWENXEAA-UHFFFAOYSA-N 406.438 2.898 30 50 HFEA N#CC(CCN1CC[C@H](O)[C@@]2(CCCNC2=O)C1)(c1ccccc1)c1ccccc1 1857689456 FBQQKZDVVXIRMQ-WIOPSUGQSA-N 403.526 2.849 30 50 HFEA COc1ccc(OC)c(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)c1 4755656 AVQVXULSWADTAM-RHLNUJDMSA-N 412.471 2.654 30 50 HFEA CN(CCc1ccncc1)C(=O)c1cnn2c1C[C@@H](C/N=C(/O)c1cccnc1)CC2 328604322 JJAZXMVTBMKFLZ-SFHVURJKSA-N 418.501 2.555 30 50 HFEA N#Cc1c[nH]c(C(=O)N2CCC[C@@]3(CCc4c(O)nc(-c5cccnc5)nc43)C2)c1 1857700694 JZBZESYMTQOPTJ-JOCHJYFZSA-N 400.442 2.564 30 50 HFEA C=CCn1c(-c2cccc(Cl)c2)cn2cc(C(=O)NCc3ccncn3)nc2c1=O 72432101 HWCTUSZPKOHIHY-UHFFFAOYSA-N 420.860 2.722 30 50 HFEA CC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1OCC(=O)NCCc1ccccc1 1122642 RXGPWOXPENKTFO-JOCHJYFZSA-N 407.470 2.641 30 50 HFEA O=S(=O)(/N=C(/Nc1cc(N2CCOCC2)ncn1)c1ccccc1)c1ccccc1 13153270 PAOYABADTZFCDF-UHFFFAOYSA-N 423.498 2.561 30 50 HFEA aggregator N/C(=N\OC(=O)c1ccc(I)cc1)c1cccc([N+](=O)[O-])c1 16512697 UCXKRWSVRLGLCH-UHFFFAOYSA-N 411.155 2.677 30 50 HFEA CCOc1ccc(S(=O)(=O)Nc2nn(-c3ccc(C#N)cc3F)cc2C#N)cc1 170617384 CUBXJNJXUCGABM-UHFFFAOYSA-N 411.418 2.954 30 50 HFEA COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2[C@@H](O)C[C@]3(C)[C@H](CC[C@@]34CCC(=O)O4)[C@@H]12 253498722 ZYDNRZOTRVTMRC-HCRGFYDHSA-N 416.514 2.964 30 50 HFEA C=CCOC(=O)NC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2564726 MPVGCCAXXFLGIU-IBGZPJMESA-N 410.426 2.891 30 50 HFEA biogenic,in-vitro C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1OC 4818776 XPIRAEPRCDBDLR-NTEUORMPSA-N 409.847 2.960 30 50 HFEA C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)NC2Cc3ccccc3C2)c1=O 14995037 SWVQRSLHFMZBOV-UHFFFAOYSA-N 405.498 2.776 30 50 HFEA N#CCCS(=O)(=O)c1ccc(Cc2ccc(S(=O)(=O)CCC#N)cc2)cc1 2023292 KYPXPYHKVJHBQN-UHFFFAOYSA-N 402.497 2.652 30 50 HFEA C/N=C(\S)N(Cc1ccc2c(c1)OCO2)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O 13482981 GKILRKXQXSZIRY-OAHLLOKOSA-N 415.446 2.604 30 50 HFEA CC[C@H]1[C@@H](C(=O)OC)C[C@H]2CN(Cc3ccc(-c4ccccc4C#N)o3)CC(=O)N21 1857722719 LUHIRSGQYVZZEB-VDGAXYAQSA-N 407.470 2.803 30 50 HFEA C#CCCC1(CCNC(=O)[C@H]2CC(=O)N(CCOc3ccccc3Cl)C2)N=N1 2325893643 MOFISTREUXLCAZ-HNNXBMFYSA-N 402.882 2.649 30 50 HFEA C=CCN(c1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1)S(C)(=O)=O 4758206 NKDLXEIAOQNKBG-UHFFFAOYSA-N 417.506 2.740 30 50 HFEA COc1ccc(-c2csc(C3=C(N)N(CCCc4nc(C)no4)CC3=O)n2)cc1 218476343 QZANIMADQOCWHW-UHFFFAOYSA-N 411.487 2.655 30 50 HFEA C#CCCC1(CCNC(=O)c2cccc(NN3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)N=N1 2325893673 QTCBDNPJFUJCDL-HDICACEKSA-N 405.458 2.660 30 50 HFEA C[C@H]1C(=O)Nc2cc(C(=O)NCc3ncc(-c4cccc(C#N)c4)[nH]3)ccc2N1C 491832750 AENHOOKBNCDRNC-ZDUSSCGKSA-N 400.442 2.655 30 50 HFEA CN(C)C(=O)CN1CCCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1 1506401616 NJKKUAVDXPYVFC-UHFFFAOYSA-N 404.558 2.982 30 50 HFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(N(C)C)cc2)cc1 19928134 HOTSLVBZKXHZKS-NRFANRHFSA-N 423.513 2.901 30 50 HFEA CCCCc1ccc(S(=O)(=O)N/N=C\c2cn(CC(N)=O)c3ccccc23)cc1 17089253 VBGZVQPJMFQMFE-QRVIBDJDSA-N 412.515 2.782 30 50 HFEA CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]21C 257358385 TYDJTKYPRTVNEB-AGGPWERTSA-N 416.514 2.807 30 50 HFEA C#CCN1C(=O)c2ccc(C(=O)N3CC[C@H]4CCCc5cccc3c54)cc2S1(=O)=O 2325717376 PNNFVOPVVHIQSK-MRXNPFEDSA-N 420.490 2.935 30 50 HFEA C#CCCC1(CCNC(=O)[C@H]2C[C@H]2C(=O)Nc2ncc(Br)s2)N=N1 2325901236 ZAGYPLYIXSXMSV-VHSXEESVSA-N 410.297 2.562 30 50 HFEA C#CCN(Cc1ccco1)Cc1ccccc1OC[C@@H](O)CN1CCSCC1 11878639 IYPSTQCPBHQTQU-FQEVSTJZSA-N 400.544 2.704 30 50 HFEA C=CCN1C(=O)/C(=C\c2cc(Br)cc(Cl)c2O)C(=O)NC1=S 22135337 CDEZJEZRTZTTAJ-UITAMQMPSA-N 401.669 2.621 30 50 HFEA Cc1nc(C)c(C/N=C(/O)CCNS(=O)(=O)c2ccccc2Br)o1 328591834 RDUMEVSDSNUJOP-UHFFFAOYSA-N 416.297 2.879 30 50 HFEA C=CCn1c(=O)c(C(=O)Nc2c(O)c3ccccc3[nH]c2=O)c(O)c2ccccc21 199297103 CDQQQSANBGELDY-UHFFFAOYSA-N 403.394 2.693 30 50 HFEA CC(=O)N(CCc1ccccc1)CC(=O)N1C[C@H](/N=C(/C)O)CC[C@H]1C(F)(F)F 328596291 CQYUYHUIKGLZRZ-MSOLQXFVSA-N 413.440 2.976 30 50 HFEA O/C(=N\CCc1nccs1)c1cnn2c1C[C@H](C/N=C(/O)c1cccnc1)CC2 328603338 FSCNLDNNSKEABK-CQSZACIVSA-N 410.503 2.849 30 50 HFEA C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccccc3C)cc2)C1 4454448 ZXGMIDWNOWPGTB-KRWDZBQOSA-N 407.470 2.668 30 50 HFEA COc1ccc(N2C(=O)C[C@@H](SC(=N)N/N=C(\C)c3ccc(O)cc3)C2=O)cc1 5029343 ZPLSDAWPDLGJFV-ORWNMUSCSA-N 412.471 2.714 30 50 HFEA C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)N(CCC)CC2CC2)c1=O 11997392 RFOZDXQUMGGUJL-UHFFFAOYSA-N 411.502 2.976 30 50 HFEA C[C@H](NC(=O)OCc1ccccc1)C(=O)O[C@H]1CCN(c2ccc(C#N)cc2)C1=O 812685430 RHLKHJXSINQSRY-KXBFYZLASA-N 407.426 2.522 30 50 HFEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N(C)[C@H](C)CCO)nc2c1=O 72422241 OVOQRRMACXHRKT-CQSZACIVSA-N 414.893 2.845 30 50 HFEA Cc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCN(c2ncccc2C#N)CC1 72426555 BXJCMCOPUNZILX-UHFFFAOYSA-N 400.486 2.647 30 50 HFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@H]1c1ccccc1 4755988 OBSCXZVTORAMCU-DQYQWZCESA-N 416.502 2.964 30 50 HFEA CC1(C)OB(c2c(I)cc(N3CCCC3)nc2F)OC1(C)C 169794142 CCRKZOQAUKFZBK-UHFFFAOYSA-N 418.059 2.725 30 50 HFEA C=C(C)CN1CCN(C(=O)c2cc3cc(Br)cc(OC)c3oc2=O)CC1 54284380 MXIZUQPXCODYQF-UHFFFAOYSA-N 421.291 2.898 30 50 HFEA N#Cc1ccc(NC2CCN(Cc3ccc(Cl)cc3)CC2)c(S(N)(=O)=O)c1 170601974 UAPWDGFVYVBUCO-UHFFFAOYSA-N 404.923 2.936 30 50 HFEA O=C(O)C[C@H]1S/C(=N/N=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)NC1=O 16115098 QVZGLSDJZJKLCS-BPGOPIFBSA-N 422.806 2.904 30 50 HFEA COc1ccc([C@@H](NC(=O)CN2CCN(c3ccc(C#N)nc3)CC2)C(C)C)cc1 170618470 BILRDSKXQGESNM-QHCPKHFHSA-N 407.518 2.597 30 50 HFEA COc1ccc(/C=N/n2c(S)nnc2C(F)F)cc1Cn1cc([N+](=O)[O-])cn1 2792760 LPGSTGOWTUXNKD-PTXOJBNSSA-N 409.378 2.548 30 50 HFEA CCOC(=O)c1ccc(-c2ccc(/C=N/N=C3\NC(=O)[C@H](CC(=O)O)S3)o2)cc1 4755633 DBWBGMDXNDZQEI-VYXQJKENSA-N 415.427 2.520 30 50 HFEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N(C)[C@@H](C)CCO)nc2c1=O 72422240 OVOQRRMACXHRKT-AWEZNQCLSA-N 414.893 2.845 30 50 HFEA C=CCn1c(-c2csc(N3CCOCC3)n2)nnc1N1CC(C)(C)OC(C)(C)C1 252483157 DWGSTRDAVSFLNQ-UHFFFAOYSA-N 418.567 2.818 30 50 HFEA C#CCOc1ccc(CNC(=O)c2ncc3c(n2)CN(C(=O)OC(C)(C)C)C3)cc1 2325880047 RXFIEBNQIYKGAS-UHFFFAOYSA-N 408.458 2.669 30 50 HFEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N3CCC[C@H](O)C3)nc2c1=O 72425329 LTHFSGMPJCLMQI-AWEZNQCLSA-N 412.877 2.599 30 50 HFEA COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)cc1OCC(N)=O 217922489 DHGFPLHJZKLHKX-AWEZNQCLSA-N 423.421 2.869 30 50 HFEA biogenic Oc1ccccc1/C=N/Nc1nc(Nc2ccc(F)cc2)nc(N2CCOCC2)n1 4474090 MAAFIZUYCDECAD-LPYMAVHISA-N 409.425 2.743 30 50 HFEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1cc(F)ccc1C)C2 14540220 JNFPHDSHFRYVHS-LJQANCHMSA-N 412.509 2.636 30 50 HFEA C=CCOc1ccc(CN2CCC3(CC2)OCC[C@@](C)(NC(=O)CC)[C@@H]3O)cc1 1772701156 JTNBQLJZYGMOIQ-FCHUYYIVSA-N 402.535 2.652 30 50 HFEA C=CCN1C(=O)NC(=O)/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)C1=O 12343700 BGCPEUUXELYRCT-LCYFTJDESA-N 400.774 2.946 30 50 HFEA C[C@H](NC(=O)OCc1ccccc1)C(=O)O[C@@H]1CCN(c2ccc(C#N)cc2)C1=O 812685426 RHLKHJXSINQSRY-HNAYVOBHSA-N 407.426 2.522 30 50 HFEA C=CCNc1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1[N+](=O)[O-] 4687587 YLLCPVXYAKGATA-UHFFFAOYSA-N 402.476 2.704 30 50 HFEA C#CCN1C(=O)[C@@](O)(CC(=O)c2ccccc2OC)c2cc(Br)ccc21 1065898 CGBHRTNIIZFLPD-HXUWFJFHSA-N 414.255 2.898 30 50 HFEA COc1cccc(-n2nc(C)c([C@H]3COCCN3C(=O)C#CC3CCOCC3)c2C)c1 952892316 GTHYYADRIQESMT-JOCHJYFZSA-N 423.513 2.828 30 50 HFEA C#CCCC1(CCNC(=O)C2CN(C(=O)Nc3cc(Cl)ccc3OC)C2)N=N1 1875381912 LBQSMDYDTSDDHB-UHFFFAOYSA-N 403.870 2.894 30 50 HFEA C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc1OCC 2995300 DEAYOTAKNCYRPU-GHRIWEEISA-N 410.495 2.639 30 50 HFEA CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]34O[C@H]4C[C@]21C 256965439 QEBOBFQKUHEXGB-BAUGIOLMSA-N 402.487 2.513 30 50 HFEA C=CCNC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1 2964032 CHDAATJXDQKYLW-UHFFFAOYSA-N 409.305 2.947 30 50 HFEA COc1ccccc1C/C(N)=N/OC(=O)c1cccc(I)c1 4723218 QMLUBQHHYKGYMD-UHFFFAOYSA-N 410.211 2.972 30 50 HFEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(O)c1 33834296 QAMQWUITDSRAEF-QHLBDZCJSA-N 413.470 2.958 30 50 HFEA COc1cc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc(Br)c1O 244641242 GLYSNSDSEJUSBR-GMKMDLSASA-N 417.259 2.550 30 50 HFEA COCC/N=C(/O)c1c[nH]nc1[C@H]1CCCN(C(O)=Nc2ccc3c(c2)OCO3)C1 328605210 MLDOEVOZMKOMBV-ZDUSSCGKSA-N 415.450 2.515 30 50 HFEA COc1cc(C#N)ccc1OC[C@H]1CCCN(Cc2cc(=O)n3ccsc3n2)C1 1875242908 HVAHVXUPTUUWSU-INIZCTEOSA-N 410.499 2.927 30 50 HFEA CCOc1cc(C#N)c(NC(=O)Cn2nnc(-c3ccc(C)cc3)n2)cc1OCC 1428982 YSZRJUIYOLINSN-UHFFFAOYSA-N 406.446 2.956 30 50 HFEA CCOC(=O)[C@H](Cc1ccccc1)N(CC)C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C 170597999 VFDPEGFQOPCMJU-NRFANRHFSA-N 423.513 2.819 30 50 HFEA C=CCn1c(-c2cnccn2)nnc1S(=O)(=O)Cc1ncc(Cl)cc1Cl 170617110 IFYCYHOUIMZLOO-UHFFFAOYSA-N 411.274 2.597 30 50 HFEA CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 1772491611 MRECAIZOMKKXOZ-WMOIDQOMSA-N 418.530 2.743 30 50 HFEA Cc1ccc(S(=O)(=O)/N=C2\NC(=O)/C(=C/c3cc([N+](=O)[O-])ccc3O)S2)cc1 15967945 OGNYLYNGRCVYBF-DHDCSXOGSA-N 419.440 2.558 30 50 HFEA Clc1ccc(Nc2nc(N/N=C\c3cccnc3)nc(N3CCOCC3)n2)cc1 32174440 VYOFVEDWGKLKGL-XKZIYDEJSA-N 410.869 2.946 30 50 HFEA N#CCc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1 1119296 HEHDPYPQTSHSBB-UHFFFAOYSA-N 419.890 2.679 30 50 HFEA N#Cc1cccc(CN2CCn3nnc(-c4nc(-c5ccsc5)no4)c3C2=O)c1 169764982 DPMUJYZWCPZUOZ-UHFFFAOYSA-N 403.427 2.584 30 50 HFEA COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2[C@@H](O)C[C@@]3(C)[C@H](CC[C@@]34CCC(=O)O4)[C@@H]21 1857666413 ZYDNRZOTRVTMRC-PWRGHPCGSA-N 416.514 2.964 30 50 HFEA Cc1ccnc(NS(=O)(=O)c2ccc(NC=C3C(=O)c4ccccc4C3=O)cc2)n1 1192200 DLZBWLUHIMNXLG-UHFFFAOYSA-N 420.450 2.961 30 50 HFEA O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1ccc(I)cc1)[C@H]1C=C[C@H]2C12CC2 105209621 NJDZIZYSGJRXKN-AMJPZWGQSA-N 418.234 2.822 30 50 HFEA CC/N=C(/NCCN1CCC(OC)CC1)[C@@H](C#N)C(=O)Nc1ccccc1Cl 225507624 RAPCOLFDGZWBIB-MRXNPFEDSA-N 405.930 2.537 30 50 HFEA C=CCN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@@H]32)C(O)=NC1=S 4624640 JUNDWIBVRGDXRW-BEFAXECRSA-N 400.460 2.766 30 50 HFEA N#Cc1ccc(C(=O)N2CCCC[C@H]2C(=O)Nc2ccc(-n3cccn3)cc2)cn1 95518431 KNGIWQNCOKWAIW-FQEVSTJZSA-N 400.442 2.772 30 50 HFEA C#CCCC1(CCC(=O)N2CCC[C@H](S(=O)(=O)N3CCc4ccccc43)C2)N=N1 2325894612 CDLYUGYKRDUIFB-SFHVURJKSA-N 414.531 2.726 30 50 HFEA N/C(=N\OC(=O)c1ccccc1I)c1ccc([N+](=O)[O-])cc1 13381944 JARCHDYHRRVTDN-UHFFFAOYSA-N 411.155 2.677 30 50 HFEA CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)[C@]34O[C@H]4C[C@@]21C 257355374 AKLZIVBMEYUYMY-YQLWERJCSA-N 416.514 2.759 30 50 HFEA COc1ccccc1/C=N/N=C1/NC(=O)[C@@H](CC(=O)Nc2cccc(C(C)=O)c2)S1 1213498 BIKJKIAMFWDTGI-FNLSEGDXSA-N 424.482 2.848 30 50 HFEA COc1ccc(/C=N/N=C2/NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)cc1OC 4543235 FBOVZDZFQJZSDN-RHLNUJDMSA-N 412.471 2.654 30 50 HFEA O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O 105214566 ROTCRKQINHPNEV-XMERDZJFSA-N 420.219 2.594 30 50 HFEA NC(=S)N/N=C(\CCCC(=O)Nc1ccccc1[N+](=O)[O-])CC(=O)c1ccco1 25585621 FYNDKOGEPAPTIN-CIAFOILYSA-N 417.447 2.759 30 50 HFEA CC[C@H](C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cccc2[nH]cc(C#N)c12)N(C)C 2325872930 SAYXZMFFIVKMCW-AXVVYFOYSA-N 407.518 2.632 30 50 HFEA COc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)cc1OCc1ccccc1 4755630 KTYKTOYUSLOGIA-LASGFXPTSA-N 413.455 2.670 30 50 HFEA Cc1nc2n(n1)C[C@H](/N=C(/O)[C@H]1CCO[C@@H]1c1cnn(Cc3ccccc3)c1)CC2 328602541 BZWPWQYEYOTNGP-SVFBPWRDSA-N 406.490 2.880 30 50 HFEA COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCO)c(OC)c1 4312214 BHUKDUVHRJJPHK-GOSISDBHSA-N 417.845 2.928 30 50 HFEA N#Cc1ccc(S(N)(=O)=O)cc1N1CCO[C@H](c2ccc(Br)cc2)C1 225551150 WZRFYJHNXVDMDV-KRWDZBQOSA-N 422.304 2.546 30 50 HFEA C=CCCC(=O)N1CCC(Oc2ccc(C(=O)NCCN(C)C)cc2Cl)CC1 14963694 HHQLQCNNBGNUOA-UHFFFAOYSA-N 407.942 2.967 30 50 HFEA N#Cc1ccc(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)c(F)c1 796745421 NSMJCUUGLTVFFG-UHFFFAOYSA-N 401.463 2.560 30 50 HFEA O=S(=O)(/N=C(\NS(=O)(=O)c1ccccc1)c1ccccc1)c1ccccc1 3123503 XMUOOYKWPDROFC-UHFFFAOYSA-N 400.481 2.801 30 50 HFEA C=CCc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(OC)c1OCC(=O)O 13424479 UDXLBFFUMRXBAM-WQRHYEAKSA-N 422.462 2.657 30 50 HFEA Cc1cccc(CN2CCN(Cc3ccc(C#CC(C)(C)O)s3)C[C@@H]2CCO)n1 20472721 FFFBDNWPDRVVDF-FQEVSTJZSA-N 413.587 2.643 30 50 HFEA C=C(C)Cn1c(COc2cc(C)ccc2C)nnc1N1CC[C@H](N2CCOCC2)C1 252500236 SPWIIIULTIKITR-FQEVSTJZSA-N 411.550 2.961 30 50 HFEA CCOC(=O)N1CCN([C@@H]2CCCN(Cc3ccc(C#CC(C)(C)O)s3)C2)CC1 19741662 YSJQUYTUQIMNFT-GOSISDBHSA-N 419.591 2.609 30 50 HFEA COc1ccc(Cn2c(C3CCN(C(=O)c4ccc(C#N)cc4)CC3)n[nH]c2=O)cc1 169777364 MDLQDWBCRRSDQR-UHFFFAOYSA-N 417.469 2.520 30 50 HFEA CC1(C)OB(c2c(Br)cnc(N3CCOCC3)c2Cl)OC1(C)C 208394973 SSXBKANFCJEWEM-UHFFFAOYSA-N 403.513 2.633 30 50 HFEA COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N3CCC[C@H]3CO)C[C@H]1C)C2=O 828784692 JLFJQXQCUWMSQC-IDFMNXDXSA-N 421.877 2.621 30 50 HFEA biogenic N#CCc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 15028858 URHQGHWBGLKEJT-UHFFFAOYSA-N 419.890 2.679 30 50 HFEA CCOC(=O)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCN(Cc1cccc(C#N)c1)C2 1857703433 MAUZYHXESMEUMY-AOHZBQACSA-N 411.546 2.814 30 50 HFEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(O)c1 239254663 YPPCRLBAFFEXIQ-OYYNGEPBSA-N 413.470 2.957 30 50 HFEA O=C(Cn1cc(/C=N\Nc2ncc(F)c(N3CCCC3)n2)c2ccccc21)NC1CC1 226095143 WJYFTLVXMAUQMK-GATIEOLUSA-N 421.480 2.895 30 50 HFEA N#Cc1ccc(C(=O)N2CCCC[C@@H]2C(=O)Nc2ccc(-n3cccn3)cc2)cn1 95518432 KNGIWQNCOKWAIW-HXUWFJFHSA-N 400.442 2.772 30 50 HFEA C=C(C)CN(CC)Cc1ccc(OC[C@@H](O)CN2CCC(C(=O)OC)CC2)cc1 12581952 LYGAILULQXAAIH-NRFANRHFSA-N 404.551 2.709 30 50 HFEA COc1ccc(N2C(=O)C[C@H](SC(=N)N/N=C(\C)c3ccc(O)cc3)C2=O)cc1 100565761 ZPLSDAWPDLGJFV-QQZPLFJDSA-N 412.471 2.714 30 50 HFEA C=C(C)CN1C(=O)N[C@](CC)(C2CCN(Cc3ccc(O)c(OC)c3)CC2)C1=O 14879151 MMMXDPTYWMMSJG-JOCHJYFZSA-N 401.507 2.890 30 50 HFEA CN(C)C[C@](C)(O)c1ccc2c(c1)CN(Cc1ccc(C#CC(C)(C)O)cc1)CCO2 14982323 ABKPIQPCZUSFBT-SANMLTNESA-N 422.569 2.973 30 50 HFEA C=CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nnc(C)n3n2)cc1 21726449 GSZXEPKMQTWDRH-KRWDZBQOSA-N 415.457 2.966 30 50 HFEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N[C@@H](CO)C(C)C)nc2c1=O 72426205 QFQRZWWLYXWJKK-KRWDZBQOSA-N 414.893 2.749 30 50 HFEA COc1cc(CC(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)ccc1C 754778290 BJKBSXYEJQGHJP-UHFFFAOYSA-N 423.288 2.685 30 50 HFEA N#Cc1ccc(N2CCN(C(=O)c3cccc(I)c3)CC2)cn1 170618626 SCLRPUGFXCTSCJ-UHFFFAOYSA-N 418.238 2.520 30 50 HFEA COC(=O)C1=C(C)N/C(=C\c2ccc(OCC(=O)Nc3ccccc3OC)cc2)C1=O 19830602 HPCZYJDBJOXRCV-PDGQHHTCSA-N 422.437 2.673 30 50 HFEA COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2[C@H](O)C[C@]3(C)[C@H](CC[C@@]34CCC(=O)O4)[C@@H]12 253498723 ZYDNRZOTRVTMRC-YQRKSXJOSA-N 416.514 2.964 30 50 HFEA Cc1ccc(N=C(O)[C@H](c2cncn2C)N(C)C)cc1S(=O)(=O)N1CCCCC1 328592106 LPQBHMZBYPGAIJ-IBGZPJMESA-N 419.551 2.794 30 50 HFEA C=CCC(O)(CC=C)CNC(=O)c1ccc(OC)c(OC2CCN(C(C)=O)CC2)c1 11816035 JWMOLKHFVXGLNQ-UHFFFAOYSA-N 416.518 2.698 30 50 HFEA COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C)C)c1OC 20057812 NKPURKCSWKKHGD-LJQANCHMSA-N 410.470 2.844 30 50 HFEA C=CCN1CCC[C@H]1C(=O)N1CCCN(C(=O)CCc2ccccc2Cl)CC1 1772710315 PQTPGWHHUXIUCD-FQEVSTJZSA-N 403.954 2.984 30 50 HFEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccco2)cc1 17138000 RJBVTNUZBCTYST-FQEVSTJZSA-N 410.470 2.889 30 50 HFEA CCc1ccc(C/C(O)=N/C[C@@H]2CCn3ncc(C(=O)N4CCOCC4)c3C2)cc1 328606008 QCJLRMVSTQHQAR-LJQANCHMSA-N 410.518 2.680 30 50 HFEA CC(C)n1nccc1[C@H]1OCC[C@@H]1/C(O)=N/[C@@H](C)c1cccc(S(N)(=O)=O)c1 328608098 XYTMCHYWDBISRC-OWQGQXMQSA-N 406.508 2.907 30 50 HFEA N/C(=N\OC(=O)c1ccc(I)cc1)c1ccc([N+](=O)[O-])cc1 15768966 QYXFLNVBWMPKAT-UHFFFAOYSA-N 411.155 2.677 30 50 HFEA C/C(=N/NS(=O)(=O)c1ccc(C)c(C)c1)c1ccc(NC(=O)/C=C/C(=O)O)cc1 17090291 RGDKQDOBMNPSOB-PIIHAJGSSA-N 415.471 2.585 30 50 HFEA N#Cc1cccc(CNC(=O)C2(C(=O)NCc3cccc(C#N)c3F)CCC2)c1F 2325739949 ICOSIIDTZWXIQS-UHFFFAOYSA-N 408.408 2.811 30 50 HFEA CCOC(=O)[C@@H](COS(=O)(=O)c1ccc(C)cc1)NC(=O)OCc1ccccc1 34024782 GFSFXIOOUGXOOH-GOSISDBHSA-N 421.471 2.558 30 50 HFEA CCOC(=O)C1CCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]32)CC1 230023129 FYSKYOJRRBPEMJ-SWHURZOJSA-N 405.535 2.789 30 50 HFEA biogenic COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2[C@@H](O)C[C@@]3(C)[C@H](CC[C@@]34CCC(=O)O4)[C@@H]12 244900219 ZYDNRZOTRVTMRC-VBWBBOSRSA-N 416.514 2.964 30 50 HFEA CCn1ncc(Br)c1C(=O)Nc1sc(C(=O)N(C)C)c(C)c1C#N 2782446 BGGYCFRFRYJCBI-UHFFFAOYSA-N 410.297 2.861 30 50 HFEA COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1 9926610 SVSFJFXRLBTJOH-INIZCTEOSA-N 414.889 2.939 30 50 HFEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](N(C)Cc1cccc(OC)c1)C2 14751673 WCXRELSTLFCRRS-IBGZPJMESA-N 424.545 2.539 30 50 HFEA Cc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(C)cc2)cc1 5026837 MKSNBRGATMYOJE-FSJBWODESA-N 402.458 2.534 30 50 HFEA N/C(=N\OC(=O)c1ccccc1I)c1cccc([N+](=O)[O-])c1 16512794 XDKNSAJSKNMDSS-UHFFFAOYSA-N 411.155 2.677 30 50 HFEA COCCn1cc([C@H]2OCC[C@@H]2/C(O)=N/[C@H](C)c2ccc3c(c2)CC(=O)N3C)cn1 328607967 XUGHHJNVRTUEEH-YMTYPPQLSA-N 412.490 2.844 30 50 HFEA CCOc1cc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CCC3)ccc1O 4644572 JILHTKWPCKQERL-FQEVSTJZSA-N 401.459 2.948 30 50 HFEA C=CCC(O)(CC=C)CNCc1ccc(OC[C@H](O)CN(CC)CC)c(OC)c1 12057077 TWOJCTZNXYRRED-HXUWFJFHSA-N 406.567 2.750 30 50 HFEA N#Cc1nccnc1N1CCN(C(=O)c2cccc(NCc3cccs3)c2)CC1 55403877 GPDLMUKETSBPTB-UHFFFAOYSA-N 404.499 2.984 30 50 HFEA COc1ccc(CNC(=O)c2c(O)c3ccccc3n(CCC#N)c2=O)cc1OC 170624785 RGQIHOPXPCQLCW-UHFFFAOYSA-N 407.426 2.568 30 50 HFEA C=CCOc1ccccc1C=c1sc2nc([C@H]3COc4ccccc4O3)nn2c1=O 254658058 LJCYCPRHQNQKMT-GOSISDBHSA-N 419.462 2.776 30 50 HFEA C#CCN(Cc1ccco1)C(=O)c1ccc(OC2CCN(C(=O)COC)CC2)cc1 12745857 SDSDYBLBLDZFEX-UHFFFAOYSA-N 410.470 2.571 30 50 HFEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NCCc1ccccc1)C2 14539823 WZMPVWUUQAITOJ-IBGZPJMESA-N 410.587 2.948 30 50 HFEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@@H]1c1cccnc1 19880095 JKXINZXPILPICY-FQEVSTJZSA-N 423.469 2.730 30 50 HFEA COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)cc1OC 19883690 RGOUFFNPWBUENT-IBGZPJMESA-N 414.458 2.827 30 50 HFEA N#Cc1cc2c(nc1N1CCCN(c3nc4ccc([N+](=O)[O-])cc4[nH]3)CC1)CCOC2 2325873772 SVSIPFAZVWSZJY-UHFFFAOYSA-N 419.445 2.527 30 50 HFEA CCN(CC)[C@H]1CCN(C(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)C1 437184325 BTEBRVWLIGFHAD-KRWDZBQOSA-N 411.506 2.965 30 50 HFEA CC1(C)OB(c2cnc(Cl)c(NS(=O)(=O)c3ccc(F)cc3)c2)OC1(C)C 198943366 GHXSQCYJFLBHDG-UHFFFAOYSA-N 412.679 2.974 30 50 HFEA CC[C@H](C)/N=C(/NCCNC(=O)OC(C)(C)C)[C@H](C#N)c1ccc([N+](=O)[O-])cn1 225504692 SXTXEPKFLGBVBO-DZGCQCFKSA-N 404.471 2.908 30 50 HFEA O=C(C[C@H]1S/C(=N/c2ccccc2)N(C[C@H]2CCOC2)C1=O)NCC(F)(F)F 1875265359 PXZXMFPWFRKGJM-PDTJCTRJSA-N 415.437 2.723 30 50 HFEA C#CCCC1(CCNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)N=N1 2325893672 QMORZKRYQKLZSN-UHFFFAOYSA-N 402.520 2.865 30 50 HFEA C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 245325619 GOAQEOPMALZDEP-SSMPYKSZSA-N 416.524 2.756 30 50 HFEA C=CCN1C(=O)[C@H](CC(=O)NCCCN(C)C)S/C1=N\c1ccc(C)cc1C 1875260312 GPVAWDZUKOYJSC-NKWDDMGQSA-N 402.564 2.879 30 50 HFEA Cc1cc(N(CCC#N)C(=O)c2ccc(=N[C@@H](C)c3ncnn3C)[nH]n2)ccc1Cl 1875361178 SVINHZYBMIJDIG-AWEZNQCLSA-N 424.896 2.722 30 50 HFEA COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)cc1OC 19884667 HYICJRKVYQOCJX-SFHVURJKSA-N 416.499 2.905 30 50 HFEA COc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1Br 245226603 GLOPETIXLBVFCT-RTRDEDDGSA-N 401.260 2.845 30 50 HFEA C[C@@H]1C(=O)Nc2cc(C(=O)NCc3ncc(-c4cccc(C#N)c4)[nH]3)ccc2N1C 491832749 AENHOOKBNCDRNC-CYBMUJFWSA-N 400.442 2.655 30 50 HFEA Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)O[C@@]3(C)[C@H]2S(=O)(=O)C[C@@H]3[N+](=O)[O-])cc1 226852275 IZDMXNTUZUAPBC-ZDWTUXFCSA-N 419.499 2.953 30 50 HFEA N#Cc1c[nH]c(C(=O)N2CCC[C@]3(CCc4c(O)nc(-c5cccnc5)nc43)C2)c1 1857700696 JZBZESYMTQOPTJ-QFIPXVFZSA-N 400.442 2.564 30 50 HFEA C#CCCC1(CCC(=O)Nc2c(C(=O)OCC)nnn2-c2ccc(OC)cc2)N=N1 2325894576 AEGMFGAXQFVCOS-UHFFFAOYSA-N 410.434 2.747 30 50 HFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)cc2)c(C)c1 18156433 ZQOQMXVNSIPJGA-HXUWFJFHSA-N 410.470 2.849 30 50 HFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)cc1Cl 20168764 RTSZJMBFIHOOFD-GOSISDBHSA-N 415.877 2.884 30 50 HFEA C#CCCC1(CCC(=O)N2CCC(OC3CN(C(=O)OC(C)(C)C)C3)CC2)N=N1 2325894865 UTDRQRDCASOZMR-UHFFFAOYSA-N 404.511 2.969 30 50 HFEA CC(=O)c1ccc(CC(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)cc1 754778752 FTZHHBQFQMUPMJ-UHFFFAOYSA-N 421.272 2.571 30 50 HFEA Cc1cc(B2OC(C)(C)C(C)(C)O2)cnc1N1CCN(C(=O)OC(C)(C)C)CC1 169904145 OQIMQZMFVHOVSR-UHFFFAOYSA-N 403.332 2.746 30 50 HFEA N#Cc1ccnc(N2CC[C@]3(CN(Cc4cccc(-n5cccn5)c4)CCO3)C2)c1 1857685463 KAHYTPWDQIVAPS-QHCPKHFHSA-N 400.486 2.620 30 50 HFEA C#CCCC1(CCNC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)N=N1 2325893534 CLQMJKYVELYFFZ-UHFFFAOYSA-N 413.503 2.863 30 50 HFEA C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)c3cc(C(C)C)n[nH]3)CC2)C1=O 11789964 YWOBNMVXIFWRAC-NRFANRHFSA-N 401.511 2.662 30 50 HFEA N#Cc1cccc(OCc2ccoc2C(=O)N2CCC[C@@H](CN3CCOCC3)C2)c1 225741626 MCGWIEGRRQGPQE-IBGZPJMESA-N 409.486 2.915 30 50 HFEA CCOC(=O)c1c(NC(=O)C[C@H]2S/C(=N/C)N(C)C2=O)sc2c1CCCC2 100208880 HPKFDKVYYXYMAE-ROHOOWMXSA-N 409.533 2.692 30 50 HFEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)cc1 17179884 JIHZHXAXGMNUNS-OAQYLSRUSA-N 421.497 2.691 30 50 HFEA COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc(Br)c1OC 100182443 WVPXDLOYWIDJSQ-IQVBRWSCSA-N 419.275 2.997 30 50 HFEA COc1ccc(NC(=O)[C@H](C#N)C(=O)c2nnn(-c3ccccc3)c2C)cc1OC 918487012 NZGOXONYFKWGMS-MRXNPFEDSA-N 405.414 2.554 30 50 HFEA COc1ccccc1/N=C1\S[C@@H](CC(=O)NC2CC2)C(=O)N1CC1=CCCOC1 1875258801 CMTRWXZPFBKTHI-NKWDDMGQSA-N 415.515 2.642 30 50 HFEA C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCC(=O)O)CC[C@@]43C)[C@H]1CC[C@H]2O 253501653 UMCOPRVWQAHGFW-AUBIIBAXSA-N 418.534 2.884 30 50 HFEA CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1ccccc1Br 869427 TVFFBZNUCALCJX-UHFFFAOYSA-N 422.304 2.920 30 50 HFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)ccc1OC 2905994 PEVMWISUAUGKFB-FQEVSTJZSA-N 401.459 2.861 30 50 HFEA Cc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)cc1 19927907 IZEMRLXYHDQAKF-LJQANCHMSA-N 412.511 2.967 30 50 HFEA C#CCCC1(CCC(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)N=N1 2325894653 GGURHADLRAWOPG-FXBPSFAMSA-N 401.492 2.794 30 50 HFEA O=C(N=C1C=CC(=C(O)NC2CCCCCCC2)C=C1)N[C@H]1CCS(=O)(=O)C1 334158160 UWDLUNVJDRHGIT-SFHVURJKSA-N 407.536 2.922 30 50 HFEA Cn1cc([C@@H]2CN(C(=O)C(C3CCC3)C3CCC3)C[C@H]2Nc2cncc(C#N)n2)cn1 1875333653 GHKKEUDRGWIBBQ-VQTJNVASSA-N 419.533 2.705 30 50 HFEA C=C(C)CN1C(=O)[C@]2(N[C@H](C)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)c2ccccc21 217612211 GZGMLSAYZDFQMJ-CAMXOCNWSA-N 415.493 2.598 30 50 HFEA Cc1ccc(C)c(S(=O)(=O)N/N=C2\C(=O)Nc3ccc(Br)cc32)c1 5614002 RGDFHVWOUQMRHS-UHFFFAOYSA-N 408.277 2.701 30 50 HFEA CCOC(=O)c1ccc(-c2ccc(/C=N/N=C3\NC(=O)[C@@H](CC(=O)O)S3)o2)cc1 6498007 DBWBGMDXNDZQEI-IXJMWADBSA-N 415.427 2.520 30 50 HFEA C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)NCCc2ccccc2)c1=O 11973756 VICADIYYDZAJAL-UHFFFAOYSA-N 419.481 2.686 30 50 HFEA COc1cc(/C=N/n2cn[nH]c2=S)ccc1OCn1nc(C)c([N+](=O)[O-])c1C 2808474 YYSHQRSCYULSLK-CNHKJKLMSA-N 403.424 2.590 30 50 HFEA CCc1ccc(S(=O)(=O)N/N=C2/C(=O)Nc3ccc(Br)cc32)cc1 5576335 IVTJHUUWVNKASX-UHFFFAOYSA-N 408.277 2.646 30 50 HFEA O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1)c1ccco1 18114699 MVOVDXZWJSUNKL-GOSISDBHSA-N 416.861 2.844 30 50 HFEA Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)c1 20167890 KVDMVXAGUBZUJJ-OAQYLSRUSA-N 421.497 2.609 30 50 HFEA CCOC(=O)[C@@H](Cc1ccccc1)N(CC)C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C 170598000 VFDPEGFQOPCMJU-OAQYLSRUSA-N 423.513 2.819 30 50 HFEA O=C(N[C@@H]1CCCN(O)C1=O)c1cc(-c2ccco2)n(-c2ccc(Cl)cc2)n1 816754535 GYMGFQSKTIOECW-CQSZACIVSA-N 400.822 2.896 30 50 HFEA COCCNC(=O)COc1ccc2c(c1)O/C(=C/c1cn(C)c3ccccc13)C2=O 217738279 UOUAAWNSGSSFPB-SRZZPIQSSA-N 406.438 2.936 30 50 HFEA biogenic c1ccc(NC2=[S+][B-](c3ccccc3)(c3ccccc3)[n+]3ccsc3N2)cc1 334157300 ZJKGZWVCIFIOEL-UHFFFAOYSA-N 400.361 2.848 30 50 HFEA CN(C)c1cccc(N=C(O)c2cnn3c2C[C@H](C/N=C(/O)c2cccnc2)CC3)n1 328608383 YVHMPJAXVRNTAX-OAHLLOKOSA-N 419.489 2.943 30 50 HFEA C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)NCc3nccs3)nc2c1=O 72478779 FNEJHMROFYGOQZ-UHFFFAOYSA-N 409.471 2.945 30 50 HFEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N3CCC(O)CC3)nc2c1=O 72481375 YUWNEELNXPLXOU-UHFFFAOYSA-N 412.877 2.599 30 50 HFEA C#CCCC1(CCNC(=O)c2ccccc2S(=O)(=O)N2CCCC[C@H]2C)N=N1 2325893561 FEZFIPOVFSBSPL-MRXNPFEDSA-N 402.520 2.945 30 50 HFEA CO[C@@H]1CC[C@H](C(=O)NCc2cnc3ccccn23)C[C@H]1Nc1ncccc1C#N 2356136440 UUXGYHNDPDXATE-KFKAGJAMSA-N 404.474 2.513 30 50 HFEA C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(C)cc1)S(C)(=O)=O 2879288 BRDAITCRUGYRFF-MRXNPFEDSA-N 415.515 2.704 30 50 HFEA Cc1cc(=O)[nH]c(N/N=C/c2cc(Br)cc(Br)c2O)n1 4587464 WFHSYWMTQSPTEN-PJQLUOCWSA-N 402.046 2.755 30 50 HFEA N#Cc1cccc(NC(=O)CN2C(=O)N[C@H](c3ccc(Cl)cc3)C3=C2COC3=O)c1 169757905 XLKLATJGQLGQDZ-LJQANCHMSA-N 422.828 2.728 30 50 HFEA CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@H](Nc3ccc4c(c3)OCCO4)C2)o1 12307863 DVMZCNNYHFAYKF-KRWDZBQOSA-N 410.470 2.890 30 50 HFEA COc1ccc(Cc2n[nH]c(N/N=C(\C)c3ccc([N+](=O)[O-])cc3)nc2=O)cc1OC 8826689 PPSCACWNLRINHL-WSDLNYQXSA-N 424.417 2.517 30 50 HFEA O=C(NCc1ccccn1)C1CCN(C2CCN(CC#Cc3ccccc3)CC2)CC1 12306956 IPWAWBCZFSTCIO-UHFFFAOYSA-N 416.569 2.926 30 50 HFEA N#CCCn1cc(C(=O)Nc2ccc(F)c(C(N)=O)c2)c(-c2cccc([N+](=O)[O-])c2)n1 1875256349 JRSUKDLPWPZWCV-UHFFFAOYSA-N 422.376 2.862 30 50 HFEA C=CCn1c(SCC(=O)NC[C@@H]2CCCO2)nc2sc3c(c2c1=O)CCC3 630233 JIFFOYPAGBRAMN-LBPRGKRZSA-N 405.545 2.520 30 50 HFEA Cc1ccc(N=C(O)c2cnn3c2C[C@H](C/N=C(/O)c2cccnc2)CC3)c(O)n1 328606596 SCCGRWWBUMVRHU-CQSZACIVSA-N 406.446 2.891 30 50 HFEA COc1ccc(OC)c(S(=O)(=O)N/N=C\c2ccc(Br)s2)c1 17083130 MEGKFZUGNDJNIY-NVNXTCNLSA-N 405.295 2.840 30 50 HFEA CC(=O)O[C@@H]1[C@H](OC(=O)[C@]2(C)O[C@H]2C)c2c(ccc3ccc(=O)oc23)OC1(C)C 4731158 LNVSQOCOMICZRK-WPPOSGSLSA-N 402.399 2.657 30 50 HFEA biogenic CN(c1oc(-c2cccs2)nc1C#N)S(=O)(=O)c1ccc2c(c1)OCCO2 1857798698 YVCRXQSACCAURB-UHFFFAOYSA-N 403.441 2.871 30 50 HFEA CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@H]1c1cccs1 19880091 SRKJKIAZYJXVPF-QGZVFWFLSA-N 400.456 2.617 30 50 HFEA COc1ccc(N2CCN([C@H]3CCCN(C(=O)C#Cc4ccccc4)C3)CC2)cc1 55108289 OZWNQEYPRMDHMD-QHCPKHFHSA-N 403.526 2.860 30 50 HFEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(Cc2cc(=O)n3ccsc3n2)C1 1875242909 HVAHVXUPTUUWSU-MRXNPFEDSA-N 410.499 2.927 30 50 HFEA C#CCCCS(=O)(=O)N1CC[C@](c2nc(-c3ccccc3)no2)(C(F)(F)F)C1 952894094 PLZZCEUPTBAWGS-KRWDZBQOSA-N 413.421 2.986 30 50 HFEA C#CCCC1(CCNC(=O)[C@@H]2CCCN2C(=O)c2cncn2-c2ccccc2)N=N1 2325893708 VMQFDVUWAONBKO-SFHVURJKSA-N 404.474 2.559 30 50 HFEA Cc1cc(C(F)(F)F)nn1C[C@@H](C)C(=O)N1N=C(C(F)F)C[C@@]1(O)C(F)F 6787425 MMRVAUAUIGCWFY-CAAJLBCPSA-N 404.286 2.654 30 50 HFEA C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COS(C)(=O)=O 1772492838 QZVWLKDDMXSPIK-IZSQZSJDSA-N 424.559 2.795 30 50 HFEA CN(C)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc([N+](=O)[O-])cc1 19861484 KPOGCFNVCNAJJN-INIZCTEOSA-N 401.444 2.796 30 50 HFEA N#Cc1ccccc1CN1CCC(N2CCC[C@@H](C(=O)NCc3cccnc3)C2)CC1 82098168 MMSNVUCMCMPKAU-HSZRJFAPSA-N 417.557 2.946 30 50 HFEA C[C@]12CCC(=O)[C@@H]3C(=O)[C@H](C[C@@H]4[C@@H]1[C@H](O)C[C@]1(C)[C@H]4CC[C@@]14CCC(=O)O4)[C@]32C#N 257349410 NZCAVZYUHDBHGW-ARBSVDMQSA-N 411.498 2.573 30 50 HFEA CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 257358387 TYDJTKYPRTVNEB-YQZADFDBSA-N 416.514 2.807 30 50 HFEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(O)cc1 12320194 VCBASRSLEQYOGP-LWLIDHTLSA-N 413.470 2.957 30 50 HFEA C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OC(=O)c2ccco2)c(OC)c1 4845450 HNLZGMNWVHZHRZ-SFHVURJKSA-N 412.398 2.865 30 50 HFEA CC(C)Cc1ccc(S(=O)(=O)N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 6563894 WNYREUYZTLWGLN-VXLYETTFSA-N 405.432 2.834 30 50 HFEA Cc1cc(C)n(N=Cc2ccc(C=Nn3c(C)cc(C)c(C#N)c3=O)cc2)c(=O)c1C#N 254308888 CCSHEAOKQNEFRY-UHFFFAOYSA-N 424.464 2.751 30 50 HFEA O=c1nc(O)c2ccccc2n1C/C(O)=N/C[C@H](NCc1ccccc1)C(F)(F)F 328592368 GPUGAGSMOZODBQ-INIZCTEOSA-N 420.391 2.779 30 50 HFEA CCN/C(=N\Cc1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccccc2)C1=O 100074319 BIQQLHIKOGCXDL-SFHVURJKSA-N 411.483 2.946 30 50 HFEA CN(C)c1cccc(N=C(O)c2cnn3c2C[C@@H](C/N=C(/O)c2cccnc2)CC3)n1 328608382 YVHMPJAXVRNTAX-HNNXBMFYSA-N 419.489 2.943 30 50 HFEA COc1ccccc1/C=C/C(=O)NS(=O)(=O)c1ccc(Br)c(C#N)c1 253425377 SVZLMIGGWVVGHW-RMKNXTFCSA-N 421.272 2.848 30 50 HFEA Cc1ccc(/C(N)=N/OC(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)cc1 6797683 TTWOLUVVNJMCGH-UHFFFAOYSA-N 411.483 2.632 30 50 HFEA CCN(C)[C@H]1CCN(c2cc(N3CC[C@@H](N(C)CC)C3)c([N+](=O)[O-])cc2C#N)C1 1875256875 VIQQFSDSSMENTE-ZWKOTPCHSA-N 400.527 2.527 30 50 HFEA C#CCCC1(CCNC(=O)C[C@@H]2CCCN2Cc2nc(O)c3ccccc3n2)N=N1 2325893738 XZSGIUXBBDWOHU-INIZCTEOSA-N 406.490 2.772 30 50 HFEA C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccncc1 5050534 PKIOCLNBKGUCCX-UHFFFAOYSA-N 420.542 2.967 30 50 HFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)cc1C 17160228 QCNOSYRQCMYOOZ-HXUWFJFHSA-N 409.486 2.929 30 50 HFEA C#CCCC1(CCC(=O)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2c2ccnn2C)N=N1 2325895006 LRGIQPAQEPVIDT-QGZVFWFLSA-N 414.510 2.896 30 50 HFEA N#Cc1cc2c(cc1NC(=O)c1cccc(S(=O)(=O)N3CCCCC3)c1)OCO2 1421101 UDVKQLBFFKFUME-UHFFFAOYSA-N 413.455 2.714 30 50 HFEA CCS(=O)(=O)c1ccc2c(c1)NC(=CC(=O)c1ccc(OC)c(OC)c1)C(=O)O2 2083176131 XBDISTQMBUFAMD-UHFFFAOYSA-N 417.439 2.595 30 50 HFEA CC[C@@H](C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cccc2[nH]cc(C#N)c12)N(C)C 2325872931 SAYXZMFFIVKMCW-CLWJZODNSA-N 407.518 2.632 30 50 HFEA C=CCc1cc(OC)ccc1OC[C@H](O)CN1CCN(c2ccc(OC)cc2)CC1 95543837 MTNZJVCCXLWURQ-OAQYLSRUSA-N 412.530 2.994 30 50 HFEA CC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccccc1 12384917 YTYKDAIYPXEGAF-FGGAIWKESA-N 417.534 2.890 30 50 HFEA CC(N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)=C1C(=O)CC(C)(C)CC1=O 95495915 USNHAJQIPUMYKT-AWEZNQCLSA-N 410.511 2.956 30 50 HFEA NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1CCNc1ncccn1 218550252 KPXCWKZQOMUOAK-UHFFFAOYSA-N 412.906 2.878 30 50 HFEA NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1c1ccc2c(c1)OCC(=O)N2 218556827 QDBDJHFEZHWEOY-UHFFFAOYSA-N 404.451 2.858 30 50 HFEA COc1ccc(NC(=O)[C@@H](C#N)C(=O)c2nnn(-c3ccccc3)c2C)cc1OC 918487009 NZGOXONYFKWGMS-INIZCTEOSA-N 405.414 2.554 30 50 HFEA C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(C(N)=O)cc1 1076982 STZBFKYOFWPLSU-UHFFFAOYSA-N 423.498 2.873 30 50 HFEA Cc1ccc(C(=O)Oc2ccc(/C=N/NC3=NC(=O)[C@H](CC(=O)O)S3)cc2)cc1 6797989 MCYMFXPNXVBQNG-XYHOIZSOSA-N 411.439 2.610 30 50 HFEA COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)c(OC)c1 19884062 IFZJVVUXPCBYTN-LJQANCHMSA-N 414.458 2.827 30 50 HFEA CN1CC[C@@H](N2CCC(/N=C(/O)c3occc3COc3cccc(C#N)c3)CC2)C1=O 328591860 ZBCDWMSULDFZPG-HXUWFJFHSA-N 422.485 2.730 30 50 HFEA CN1C(=O)C[C@@H](CNC(=O)c2ccc(C#N)cc2)[C@@H]1c1cnn(Cc2ccccc2)c1 328605626 OGHYBHGJGAFEPP-NZQKXSOJSA-N 413.481 2.752 30 50 HFEA COCC/N=C(/O)c1c[nH]nc1[C@H]1CCCN(Cc2cc3ccccc3nc2O)C1 328606094 QLCSWLWGJHODKV-INIZCTEOSA-N 409.490 2.994 30 50 HFEA O=C(O)C[C@H]1SC(N/N=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)=NC1=O 8671124 PFSZAHLIDIQZSD-BPGOPIFBSA-N 422.806 2.904 30 50 HFEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1ccc(Cl)cc1)C2 14746346 XTQFMQFRCYEKNQ-GOSISDBHSA-N 414.937 2.842 30 50 HFEA Cc1c(N2C(=O)CS/C2=N\N=C\c2ccccc2O)c(=O)n(-c2ccccc2)n1C 6142320 YOINCUXWDDCQCR-FNUFSRGGSA-N 421.482 2.660 30 50 HFEA COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C)C)c(OC)c1 19880449 JVGMFCDGNLYCOB-FQEVSTJZSA-N 410.470 2.844 30 50 HFEA biogenic O=C(N[C@@H]1CCCN(O)C1=O)c1cc(-c2ccco2)n(-c2cccc(Cl)c2)n1 816758884 ZRMJZDXCCNITKL-CQSZACIVSA-N 400.822 2.896 30 50 HFEA COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C)C)c(OC)c1 18181653 JVGMFCDGNLYCOB-HXUWFJFHSA-N 410.470 2.844 30 50 HFEA biogenic C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)NC[C@@H](O)CC)nc2c1=O 72447846 OQLGSSIPFLKSKE-ZDUSSCGKSA-N 400.866 2.503 30 50 HFEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](N(C)Cc1cc(C)no1)C2 14541653 OWSIGAIDZVPUPE-INIZCTEOSA-N 415.563 2.544 30 50 HFEA COCC/N=C(/O)c1c[nH]nc1[C@@H]1CCCN(Cc2cc3ccccc3nc2O)C1 328606095 QLCSWLWGJHODKV-MRXNPFEDSA-N 409.490 2.994 30 50 HFEA OCCC#Cc1ccc(CN2CCN(CCCc3ccccc3)[C@@H](CCO)C2)cc1 23358052 VCYDRKFOWULUFC-SANMLTNESA-N 406.570 2.922 30 50 HFEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N3CCC[C@@H](O)C3)nc2c1=O 72425330 LTHFSGMPJCLMQI-CQSZACIVSA-N 412.877 2.599 30 50 HFEA N#Cc1ccc(C(=O)N2CC[C@](c3nc(-c4ccccn4)no3)(C(F)(F)F)C2)[nH]1 952894944 VIIGRBPBAIACKS-KRWDZBQOSA-N 402.336 2.678 30 50 HFEA C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)c3csc(SC)n3)CC2)C1=O 12167452 DAPPNEJSKQZYKT-IBGZPJMESA-N 422.576 2.994 30 50 HFEA C#CCCC1(CCNC(=O)c2cc(S(=O)(=O)Nc3ccccc3F)c[nH]2)N=N1 2325893512 AKVMUCBEJMRDCT-UHFFFAOYSA-N 403.439 2.650 30 50 HFEA COCCn1cc([C@H]2[C@H](C/N=C(/O)c3csnc3C)CC(=O)N2C(C)(C)C)cn1 328607127 UPMIEXVIHRMNQQ-KBXCAEBGSA-N 419.551 2.987 30 50 HFEA O=S(=O)(Cc1ccccc1)N/N=C/c1cccc(I)c1 1159564 HQTSZDJQJULXFM-MHWRWJLKSA-N 400.241 2.745 30 50 HFEA CCOc1ccccc1CN1CCN(Cc2ccc(C#CCCO)cc2)C[C@H]1CCO 104460618 BXDSWHWOSFYBRN-RUZDIDTESA-N 422.569 2.888 30 50 HFEA C#CC[C@]1(C(=O)NC2CC(N(C)C(=O)c3cc(Br)co3)C2)CCCCO1 2325829339 HCBVTJPPCCONDL-JFIBYHEFSA-N 423.307 2.724 30 50 HFEA C#CCCC1(CCC(=O)N=c2ccn([C@@H]3CCN(C(=O)OC(C)(C)C)C3)[nH]2)N=N1 2325894624 DGKWVZPVOWWGSV-OAHLLOKOSA-N 400.483 2.781 30 50 HFEA COCc1cc(C)nc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)c1C#N 4842782 JHBWGLOOKWIALB-UHFFFAOYSA-N 412.515 2.976 30 50 HFEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](N(C)CCc1ccccc1)C2 14539488 HHOOJBGTSMFRJP-FQEVSTJZSA-N 408.546 2.573 30 50 HFEA Cc1cc(=NC(=O)c2ccc3c(c2)NC(=O)[C@H](C)N3C)[nH]n1-c1cccc(C#N)c1 2325743781 NPPFUNGFZKCCMK-AWEZNQCLSA-N 400.442 2.503 30 50 HFEA CN(C)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccc([N+](=O)[O-])c1 19939539 CFAZISKMIPCHER-MRXNPFEDSA-N 401.444 2.796 30 50 HFEA C=CCOc1ccccc1CN1CCN(C2CCN(C(C)C)CC2)[C@H](CCO)C1 104461518 XDVSTKKWHIZHSZ-HSZRJFAPSA-N 401.595 2.993 30 50 HFEA Cc1ccc(OCC(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)c(Br)c1 4685109 WGSXGOOJANQVBD-UHFFFAOYSA-N 408.208 2.908 30 50 HFEA Cc1c(/C=N/c2ccc3c(c2)n(C)c(=O)n3C)c(=O)n2c([nH]c3ccccc32)c1C#N 102594505 QNKRRYRNBCFTCW-BRJLIKDPSA-N 410.437 2.902 30 50 HFEA CC1(C)OB(c2cc3c(Cl)ncnc3n2S(=O)(=O)c2ccccc2)OC1(C)C 169794272 ZKQYIEUZLLKOPZ-UHFFFAOYSA-N 419.699 2.621 30 50 HFEA CCN(CC)C(=O)CSc1nsc(SCC(=O)N(CC)CC)c1C#N 2383731 RHRZTICEILFXLC-UHFFFAOYSA-N 400.595 2.936 30 50 HFEA COc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1Br 245226600 GLOPETIXLBVFCT-BSWCSQTPSA-N 401.260 2.845 30 50 HFEA C#CC[C@@]1(C(=O)N2CCC[C@@H](CNC(=O)CCC)C2)CCCN1C(=O)OC(C)(C)C 253433175 SUTIIDUIHBEZJS-MBSDFSHPSA-N 419.566 2.934 30 50 HFEA COCCn1cc([C@@H]2[C@@H](C(O)=Nc3ncc(OC)s3)CC(=O)N2C(C)(C)C)cn1 328591491 KZFMZTYJHVDXFE-XJKSGUPXSA-N 421.523 2.971 30 50 HFEA C=CCn1c(-c2cccc(Cl)c2)cn2cc(C(=O)N[C@@H](C)COC)nc2c1=O 72454429 LMJJTVGAPYWAQC-ZDUSSCGKSA-N 400.866 2.767 30 50 HFEA CCOC(O)=C1C=CC(=NC(=O)C2=C(c3ccccc3)S(=O)(=O)CCO2)C=C1 334158237 AQRDOLFRQPEJPY-UHFFFAOYSA-N 401.440 2.700 30 50 HFEA O=C(OCCCC[C@@H](COC(=O)C(F)(F)F)OC(=O)C(F)(F)F)C(F)(F)F 100694164 MOZCKWDBQSBNOI-LURJTMIESA-N 422.196 2.842 30 50 HFEA O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])cc(Br)c1O 101358593 QAKRZOFDQHVMJX-XMERDZJFSA-N 420.219 2.594 30 50 HFEA COCCn1cc([C@H]2[C@@H](C(O)=Nc3ncc(OC)s3)CC(=O)N2C(C)(C)C)cn1 328591488 KZFMZTYJHVDXFE-BBRMVZONSA-N 421.523 2.971 30 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