smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C(NN/C=C1\C=C(Br)C=C(I)C1=O)NN/C=C1\C=C(Br)C=C(I)C1=O 161260409 BHWSLFCCMHTSHP-KQQUZDAGSA-N 707.886 3.423 50 10 KGGE N#CC1=C(c2ccccc2)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCOCC3)cc2)C(=O)N([C@@H]2CCS(=O)(=O)C2)C1=O 205775037 MCVSUEIXOFFUHB-HIQWWTPOSA-N 709.806 3.477 50 10 KGGE O=C(NNC(=O)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@@H]12)c1cccc(Cl)c1 230040945 DURRMZVRQZLZMU-MTSAVCEVSA-N 506.983 3.346 50 10 KGGE C[C@@H]1[C@H](OC(=O)CCC(=O)NCCc2ccc(O)c(O)c2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@]42OO3 254555811 LBQUZEGPLOWJBH-USIMWOQCSA-N 519.591 3.288 50 10 KGGE CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@@H]3O[C@@H](c4ccc(OC)cc4)O[C@H]23)N(C)C1 504386038 YJMGLQNIAMOTBS-YZZVHMDDSA-N 543.126 3.159 50 10 KGGE in-vitro COc1cc(C=CC(=O)NNC(=O)COc2ccccc2C)cc(S(=O)(=O)N2CCc3ccccc32)c1OC 2042442885 WZCPCQSQKCTQCH-UHFFFAOYSA-N 551.621 3.003 50 10 KGGE O=C(COc1ccc(Br)cc1Cl)NC(=S)NNC(=O)c1ccc(NC(=O)C2CC2)cc1 100087279 LKRGHQYQUBFBKF-UHFFFAOYSA-N 525.812 3.166 50 10 KGGE CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NN=Cc2cc(C)n(-c3ccc(Cl)cc3)c2C)cc1 1084614559 NXWQPORQJBFERD-UHFFFAOYSA-N 516.023 3.477 50 10 KGGE N#CCCCN1C(=O)C(=NNC(=O)C(=Cc2ccc3c(c2)OCO3)NC(=O)c2ccccc2)c2ccccc21 2293972443 UHJOAVOKNDLFPT-UHFFFAOYSA-N 521.533 3.357 50 10 KGGE O=C(CNC(=O)[C@@H]1COc2ccccc2O1)NN=Cc1cc(Br)ccc1OC(=O)C=Cc1ccco1 2295880083 XBAPCGRCXAPLRB-QFIPXVFZSA-N 554.353 3.067 50 10 KGGE CCOc1ccc(C=NNC(=O)c2ccc(O)cc2O)cc1CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 254589153 FIAJTGZCPABZDF-UXHICEINSA-N 502.571 3.041 50 10 KGGE Cc1ccc(S(=O)(=O)Oc2ccc(C=NNC(=O)C(=O)NN=Cc3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1 1083859586 OFGDTAQCMJVHMI-UHFFFAOYSA-N 634.692 3.439 50 10 KGGE O=C(CCC(=O)NNC(=S)NC(=O)CCCOc1ccc(Cl)cc1Cl)NCc1ccccc1 12570263 REXWNQLHCIEHCY-UHFFFAOYSA-N 511.431 3.271 50 10 KGGE Nn1c(SCCCC(=O)N/N=C/c2ccc(Br)cc2)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 104768105 YJISDYNXWSVZQO-SSDVNMTOSA-N 549.367 3.260 50 10 KGGE COC(=O)Oc1ccc(C=NNC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1OC 252596344 CILZMJLDOPEJPX-UHFFFAOYSA-N 504.348 3.064 50 10 KGGE O=P(c1ccccc1)(c1ccccc1)c1ccc2c(c1)OCCOCCOCCOCCOCCO2 334161864 GLIOTTOZIGTEBE-UHFFFAOYSA-N 512.539 3.164 50 10 KGGE Nn1c(SCCCC(=O)NN=Cc2ccc(Cl)cc2)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1084273432 MEOQUXVVIIGAML-UHFFFAOYSA-N 504.916 3.151 50 10 KGGE COc1ccc([C@@H](C)NC(=O)C(C#N)=CNc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 2325055320 NIOISSUONMKZKI-MRXNPFEDSA-N 504.996 3.066 50 10 KGGE O=C(COc1ccc(Br)cc1Cl)NNC(=S)NC(=O)COc1ccc(Cl)cc1 13979219 KFAFXXNZORNXGH-UHFFFAOYSA-N 507.193 3.236 50 10 KGGE COc1ccc(C2=C(C#N)C(=O)N([C@H]3CCS(=O)(=O)C3)C(=O)/C2=C\c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 150411157 UKJLJUDJAOWWIS-YJQDUFNZSA-N 739.832 3.485 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2cccc(OC)c2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 1083856664 FFHFZJLSJHPHPU-UHFFFAOYSA-N 543.598 3.075 50 10 KGGE O=C(COc1ccccc1Cl)NCCc1ccc(S(=O)(=O)NC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 1859004611 DODIFPZEVUZQIC-UHFFFAOYSA-N 533.946 3.463 50 10 KGGE COc1ccc(C(=O)NNC(=O)c2cc(Br)ccc2OC)cc1I 9695857 ZXWAKNIOYCUWOA-UHFFFAOYSA-N 505.106 3.146 50 10 KGGE CC(C)(C)c1ccc(C(=O)NC(=S)NNC(=O)COc2ccc([N+](=O)[O-])cc2)cc1Br 13977087 XVDQPJBQGBVSKR-UHFFFAOYSA-N 509.382 3.369 50 10 KGGE O=C(NNc1ncnc(NNC(=O)c2ccc(Cl)cc2Cl)c1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1 40658418 LHKUFDRZDXMDAD-UHFFFAOYSA-N 507.250 3.114 50 10 KGGE COC(=O)[C@H](I)CNS(=O)(=O)c1c(Cl)cc(Br)cc1Cl 234613702 VWBYBRZAVVAFFK-MRVPVSSYSA-N 516.966 3.011 50 10 KGGE C[C@@H]1[C@H](OC(=O)CCC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@@]24OO3 254821384 ZNQOPMBNBKGFCU-LAZGFXATSA-N 556.656 3.325 50 10 KGGE CS(=O)(=O)N(Cc1ccc(C(=O)NN=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1)c1ccccc1 1084228206 FQDUEDVPSFPVDI-UHFFFAOYSA-N 537.598 3.162 50 10 KGGE C[C@@H]1CN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3/C=C(/C#N)C(=O)N3CCOCC3)c2)C[C@@H](C)O1 101013806 AJPXYGNOMCSLHU-DCISRPNSSA-N 561.664 3.103 50 10 KGGE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@@H](CBr)[C@H](C(F)(F)F)C1 709806207 LACOTLACJRYISM-IUODEOHRSA-N 511.360 3.144 50 10 KGGE COc1cccc(C=NNC(=O)CCCSc2nnc(-c3ccc(Br)cc3)n2N)c1O 1084497020 GMQZOAZDWPHPFF-UHFFFAOYSA-N 505.398 3.158 50 10 KGGE CCOc1ccc(/C=C/C(=O)NNC(=O)Cn2cnc3scc(-c4ccccc4)c3c2=O)cc1OC 1860770885 AYJNCZBAHVKGSZ-ZRDIBKRKSA-N 504.568 3.393 50 10 KGGE CCOc1ccc(/C=C/C(=O)NNC(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)cc1OC 1860771495 YLOYESXBFJUTPV-ZRDIBKRKSA-N 504.568 3.393 50 10 KGGE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@@]2(F)CCC[C@@]2(CBr)C1 2176638295 ZHPXSSSKEFVGTG-RTWAWAEBSA-N 501.418 3.228 50 10 KGGE O=C(O)COc1ccc(C(=NNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c2ccccc2)cc1 254348516 JXNSGVWKAGUSOI-UHFFFAOYSA-N 507.568 3.117 50 10 KGGE COC(=O)c1ccc(C=NNC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(OC)cc2)cc1 254837928 CQTAAJFQTLNTNT-UHFFFAOYSA-N 502.552 3.423 50 10 KGGE COc1cc(C=NNC(=O)c2cccc([N+](=O)[O-])c2)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 254869643 QYUMNQQHUFNYTK-UHFFFAOYSA-N 500.445 3.043 50 10 KGGE CCOc1cc(C=NNC(=O)CNC(=O)c2ccccc2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1 1772720001 BVTNMFPLTIJEFX-UHFFFAOYSA-N 535.553 3.210 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCC2(CCC2)[C@@H](CBr)C1 2164503058 SOVYOCFKBPTJSB-YWZLYKJASA-N 501.418 3.228 50 10 KGGE C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(OC(F)(F)F)cc1B(O)O 2283942111 FDXMNNWQHANYRB-CQSZACIVSA-N 514.265 3.131 50 10 KGGE C=CCn1c(CNc2ccc(I)cc2)nnc1S[C@@H](C)C(=O)NN=Cc1cnn(CCOC)c1 1083943349 GLAFWDBKIPLCDD-INIZCTEOSA-N 594.483 3.155 50 10 KGGE CN(C1(CBr)CC2(CCC2)C1)S(=O)(=O)C[C@@](C)(F)CN1C(=O)c2ccccc2C1=O 2164570793 QBYYLCRMTSQNSE-IBGZPJMESA-N 501.418 3.370 50 10 KGGE NNC(=O)[C@@H]1C[C@H]1CCCOc1c(I)cc(I)cc1I 2362625084 NLSXGFAMHCKJDY-VXNVDRBHSA-N 611.987 3.285 50 10 KGGE Cc1cc(OCC(=O)NC(=S)NNC(=O)COc2cccc3ccccc23)ccc1Br 12573635 OJKZXVSKELVGJQ-UHFFFAOYSA-N 502.390 3.390 50 10 KGGE COc1cc(C(=O)Oc2ccc(/C=N\NC(=O)CCNC(=O)c3ccccc3)cc2)cc(OC)c1OC 33939364 DOXGQNHTURXAEU-RHANQZHGSA-N 505.527 3.202 50 10 KGGE COc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(Br)c(C)c2)cc1Br 100080208 NMDOKNSCNOUILI-UHFFFAOYSA-N 531.226 3.243 50 10 KGGE O=C(NN=Cc1cc(I)cc(I)c1O)c1ccc2c(c1)OCO2 725444455 FWNHXDXMIWOZAN-UHFFFAOYSA-N 536.063 3.094 50 10 KGGE COc1ccc(OC)c(/C=C/C(=O)NNC(=O)Cn2cnc3scc(-c4ccc(C)cc4)c3c2=O)c1 1860770700 SMEPXEBXCTXHFD-DHZHZOJOSA-N 504.568 3.311 50 10 KGGE Cc1cc(Cl)ccc1OCC(=O)NNC(=O)C1CCC(C(=O)NNC(=O)COc2ccc(Cl)cc2C)CC1 100103691 OMTGPBITQQIEAQ-UHFFFAOYSA-N 565.454 3.169 50 10 KGGE CCN(CC)c1ccc(C=NNC(=O)CCCSc2nnc(-c3cccc([N+](=O)[O-])c3)n2N)c(O)c1 1084262565 XDXCFYNZCRJPRP-UHFFFAOYSA-N 512.596 3.142 50 10 KGGE CCOc1ccc(/C=C/C(=O)NNC(=O)[C@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](C)C4)cc1OC 1860771535 ZLBPQXXZDMURFY-IRZHHCKBSA-N 510.616 3.412 50 10 KGGE CC(C)[C@H](CI)NS(=O)(=O)CCCCCCN1C(=O)c2ccccc2C1=O 2301118033 WPVSJSNRJLHSOO-KRWDZBQOSA-N 506.406 3.222 50 10 KGGE COc1cc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccc(C)cc4)c32)cc(OC)c1OC(=O)N1CCOCC1 9490009 QZDNXIGWYJGGNH-OAQYLSRUSA-N 517.542 3.452 50 10 KGGE Cc1cc(C)cc(OCC(=O)NNC(=O)CCCCCCCC(=O)NNC(=O)COc2cc(C)cc(C)c2)c1 100096418 HAXFSWSUSZQHTO-UHFFFAOYSA-N 540.661 3.404 50 10 KGGE COc1cccc(Nc2nc3c(c(O)nc(=O)n3C)n2CC(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)c1 606629914 IVZSMZNJQVIICX-OKCVXOCRSA-N 553.579 3.317 50 10 KGGE CN1CCN(C(=O)c2ccc(I)c(Br)c2)C[C@@H]1CBr 721604411 OZCUNHIATYTEFC-JTQLQIEISA-N 501.988 3.205 50 10 KGGE COc1ccc(C(C)=NNC(=O)CSc2nnc(-c3ccc(Br)cc3)n2N)c(OC)c1 1084562071 WZMYFJFHOAHYML-UHFFFAOYSA-N 505.398 3.071 50 10 KGGE CCOC(=O)[C@@H]1CCCC1=NNC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1 2297322655 YAUYAYXNCDSTKB-GOSISDBHSA-N 507.996 3.379 50 10 KGGE O=S1(=O)C[C@@H](I)[C@@H](OCc2cc(Br)cc(Br)c2)C1 2315454230 UUUFUNZOTMCTQP-MNOVXSKESA-N 509.985 3.329 50 10 KGGE COc1cc2[nH]c(C(=O)O)c(C=NNC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)c2cc1OC 2328798519 CQIPVBKUKFQUNF-IBGZPJMESA-N 510.547 3.469 50 10 KGGE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CC[C@H](Br)C[C@H]1C(F)(F)F 2361462815 OSLBPHSWCUMLSB-WFASDCNBSA-N 511.360 3.429 50 10 KGGE CCCC(=O)Nc1ccc(C(=O)NNC(=O)c2ccc(C(=O)NNC(=O)c3ccc(NC(=O)CCC)cc3)cc2)cc1 100050054 CKUVVTWDRTXADW-UHFFFAOYSA-N 572.622 3.313 50 10 KGGE COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CCCNC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1OC 100869909 GGBRDSWNQLEHDF-STBIYBPSSA-N 534.525 3.492 50 10 KGGE CCO[Si](CCCNC(=O)OCCOC(=O)NCCC[Si](OCC)(OCC)OCC)(OCC)OCC 200922276 VJMIPXVKIZUSKF-UHFFFAOYSA-N 556.802 3.316 50 10 KGGE COc1cc(OC)c([N+](=O)[O-])cc1C=NNC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 254625099 VRDTXUWGJPYZPR-DZBANAGFSA-N 518.482 3.262 50 10 KGGE C=CCn1cc(C=NNC(=O)CSc2nnc(CNc3ccc(I)cc3)n2CC=C)cn1 1084533144 MCEGHBYVFAJPTQ-UHFFFAOYSA-N 562.441 3.306 50 10 KGGE O=C(c1cc(Br)ccc1I)N1C[C@H](Br)[C@H]2COC[C@H]21 2102179306 AWGTXKADOFPCQX-JFGNBEQYSA-N 500.956 3.288 50 10 KGGE O=C(N[C@H](C(=O)N/N=C/c1cc(Br)cs1)c1n[nH]c(=O)c2ccccc12)c1ccccc1 27519308 LGCUFOCWESCISA-AZCDICLMSA-N 510.373 3.369 50 10 KGGE CCCS(=O)(=O)N(CC(=O)N(Cc1ccccc1)C1CCN(C(=O)[C@@H](C)Cl)CC1)CC(C)C 34909794 DAGCVKGZTAZPKY-HXUWFJFHSA-N 500.105 3.331 50 10 KGGE CC(=O)OCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)C1=O 101340984 AFVDSDFKBYFMOQ-OEAKJJBVSA-N 524.533 3.466 50 10 KGGE O=C(CC(=O)NN=Cc1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)NN=Cc1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 254761320 PPESMSHPDNEOHZ-UHFFFAOYSA-N 710.659 3.029 50 10 KGGE O=C(CCC(=O)NNC(=O)COc1c(Cl)cc(Cl)cc1Br)NCc1ccccc1 9779722 SXJXPCNGGQKORQ-UHFFFAOYSA-N 503.180 3.379 50 10 KGGE COc1ccc(C(=O)NNC(=S)NC(=O)COc2cccc3ccccc23)cc1I 100082103 RGDLGBPFQHDBBU-UHFFFAOYSA-N 535.363 3.168 50 10 KGGE CCOc1ccc(NC(=O)CCC(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2Cl)cc1 100087229 OHQUXWDIMAFHSJ-UHFFFAOYSA-N 557.854 3.321 50 10 KGGE O=S(=O)(CCl)Nc1c(I)cc(I)cc1I 110867053 HSZQJEPBGQEKCD-UHFFFAOYSA-N 583.354 3.438 50 10 KGGE COc1ccc(C=CC(=O)NC(=S)NNC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1OC 2293818066 PCAFNXRBGNYIQV-UHFFFAOYSA-N 504.568 3.305 50 10 KGGE CCOc1cc([N+](=O)[O-])cc(C=NNC(=O)C(=Cc2ccc3c(c2)OCO3)NC(=O)c2ccccc2)c1O 2295482935 CXJIFGPEONXVEY-UHFFFAOYSA-N 518.482 3.349 50 10 KGGE Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O 195332195 YMSLYTIPSGCZRM-DUFJIPPSSA-N 589.860 3.054 50 10 KGGE O=C(Cc1ccccc1)N/N=C1/C(=O)N(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c2ccc(Br)cc21 1614466830 SYHOOJJUBOURAZ-XMUBOXFHSA-N 560.452 3.097 50 10 KGGE N#CC(=Cc1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)N1CCCCC1 2296848522 AESOWPVRWLRJOR-UHFFFAOYSA-N 531.638 3.480 50 10 KGGE Cc1cc(OCC(=O)NNC(=S)NC(=O)c2ccccc2I)ccc1Br 100076945 BXXDXNHSXLXQOT-UHFFFAOYSA-N 548.200 3.077 50 10 KGGE CCOc1ccc([C@@H](O)CCC(=O)N/N=C/c2ccc(OCC(=O)O)c(I)c2)cc1 100237594 VSCUTLNIWUVLEQ-KCDOPAPYSA-N 526.327 3.117 50 10 KGGE CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@H](O)[C@@H]3O[C@H](c4ccc(OC)cc4)O[C@@H]23)N(C)C1 1776010032 YJMGLQNIAMOTBS-OHVIAQKRSA-N 543.126 3.159 50 10 KGGE COCCOc1ccc(Br)cc1C(=O)NNC(=O)COc1ccc(C)cc1Br 14662588 DABQRQKAWMSFRZ-UHFFFAOYSA-N 516.186 3.385 50 10 KGGE Cc1cc(Br)cc(Br)c1OCC(=O)NC(=S)NNC(=O)CCC(=O)Nc1ccccc1 100081484 OYGDPHIJQCCFFM-UHFFFAOYSA-N 572.279 3.340 50 10 KGGE COc1ccc(C(=O)NC(=S)NNC(=O)c2ccccc2Br)cc1I 100134354 FZFHRVNUURPVGW-UHFFFAOYSA-N 534.173 3.012 50 10 KGGE CCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(NNC(=O)c3ccc(Br)cc3)c2N)cc1 101545146 CQESXZVXQNVBIF-UHFFFAOYSA-N 534.440 3.352 50 10 KGGE O=C(NN=Cc1c[nH]c2ccccc12)c1ccc(OC[C@H](O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 1772743311 FTELFPXKAQILLM-RUZDIDTESA-N 555.635 3.218 50 10 KGGE Cc1c(C(=O)NCCN2CCOCC2)oc2c1C(=NNC(=O)COc1ccc(Cl)cc1Cl)CCC2 1772749840 QAXOBQKIGUYSCJ-UHFFFAOYSA-N 523.417 3.192 50 10 KGGE CCCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccccc2OCCC(C)C)cc1 14034499 ANXRNEGENLJMGZ-UHFFFAOYSA-N 501.605 3.393 50 10 KGGE Cc1nc(I)c(I)n1C[C@H](O)Cc1nc(CCl)cs1 2139715962 WCCQEMIKOJBORI-MRVPVSSYSA-N 523.565 3.200 50 10 KGGE CCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N(C)C)c2)C1=O 101332585 NVHVHRCCHWBDDP-HZHRSRAPSA-N 515.595 3.402 50 10 KGGE COc1ccc(C(=O)NNC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2cccc([N+](=O)[O-])c2)CCC3)cc1 101600376 KVJBSLYHEIYEML-LGUFXXKBSA-N 505.487 3.050 50 10 KGGE COc1ccc(C=NNC(=O)COc2ccccc2C(=O)NN=Cc2ccc(OC)c(OC)c2)cc1OC 254701304 UCYUYKGPFPEXDJ-UHFFFAOYSA-N 520.542 3.014 50 10 KGGE Cc1c(C(=O)NNC(=O)COc2ccccc2)oc2c1C(=NNC(=O)c1ccc3ccccc3n1)CCC2 1772750886 BHUBKSXPNGWLIB-UHFFFAOYSA-N 511.538 3.447 50 10 KGGE Cc1sc(CNC(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)c(B(O)O)c1C 2268612728 KQVADJHQZCURGL-RUZDIDTESA-N 506.433 3.224 50 10 KGGE CCCOc1ccc(C(=O)NC(=S)NNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1Br 100184693 XCTVFPVLWQNZJU-UHFFFAOYSA-N 526.409 3.213 50 10 KGGE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@H](CBr)[C@@H](C(F)(F)F)C1 2163288609 LACOTLACJRYISM-WFASDCNBSA-N 511.360 3.144 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CC[C@@H]2CC[C@H](Br)C[C@H]2C1 2204085767 AEQCUWITIJHJFO-OSAWLIQMSA-N 501.418 3.226 50 10 KGGE O=C(COc1c(Br)cc(Br)cc1Br)NNC(=O)c1ccncc1 18051510 QDFKVZBPYUNLEC-UHFFFAOYSA-N 507.964 3.209 50 10 KGGE COCCCNC(=O)C(=O)NN=Cc1cc(Br)c(OCC(=O)Nc2cccc(Cl)c2Cl)c(OC)c1 252626174 QXWDQQAMRWGQGB-UHFFFAOYSA-N 590.258 3.385 50 10 KGGE C#Cc1cccc(COCCOCCOCCOCCOCCOCCOC(=O)Oc2ccc([N+](=O)[O-])cc2)c1 725400682 KOADJVCWEKRSJS-UHFFFAOYSA-N 561.584 3.391 50 10 KGGE COc1ccc2c(c1)C(=NNC(=O)CCNC(=O)c1ccccc1Br)C(=O)N2CCC(C)C 1772719882 KIKUILAGPXSAPI-UHFFFAOYSA-N 515.408 3.491 50 10 KGGE CC1(C)CN(S(=O)(=O)CCCCCCN2C(=O)c3ccccc3C2=O)C[C@H](CBr)O1 2364195415 PQRGTAZNHPATRK-INIZCTEOSA-N 501.443 3.047 50 10 KGGE CCCN(CC(=O)N(Cc1ccc(F)cc1)C1CCN(C(=O)[C@H](C)Cl)CC1)S(=O)(=O)CCC 34910197 IQIXGXOFDIQMCY-SFHVURJKSA-N 504.068 3.224 50 10 KGGE O=C(N/N=C/c1c[nH]c2ccccc12)c1ccc(OC[C@@H](O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 101446161 FTELFPXKAQILLM-CRQQIFMHSA-N 555.635 3.218 50 10 KGGE C=CCn1c(CNc2ccc(I)cc2)nnc1S[C@@H](C)C(=O)N/N=C/c1cn(C)nc1C 103929040 HZFXRYZIUYKHQX-OWLNGIFZSA-N 564.457 3.354 50 10 KGGE CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@]12OS(=O)(=O)C=C2N 195758720 GEWVLOQCXLNTOR-WEGMGINNSA-N 574.849 3.034 50 10 KGGE COc1ccc(C=NNC(=O)C2=NO[C@@H](c3c(Br)c4c(c(OC)c3OC)OCO4)[C@H]2C)c(OC)c1 254514540 UVCBPJWGSCJZPC-BBATYDOGSA-N 550.362 3.426 50 10 KGGE CCOCCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1Cl 100235007 CUGXQBZQFKIORH-UHFFFAOYSA-N 530.828 3.232 50 10 KGGE CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccccn2c1C(=O)NN=Cc1ccc(OC)c(OC)c1 252629558 UJCJTBZRAWTJHE-UHFFFAOYSA-N 535.644 3.088 50 10 KGGE COc1cc(C=NNC(=O)C(=Cc2ccc3c(c2)OCO3)NC(=O)c2ccccc2)cc(OC)c1OC 2295483087 ZPJDEIACKFNQCX-UHFFFAOYSA-N 503.511 3.362 50 10 KGGE N#CC(=Cc1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCCC2)c1)C(=O)N1CCOCC1 2296846543 VMLBHIBGZIISKD-UHFFFAOYSA-N 517.611 3.090 50 10 KGGE CCOC1=C/C(=C/NNC(=O)CNc2ccccc2OC)C(Br)=C(Br)C1=O 8448774 IEDAQSNHXVASJR-LUAWRHEFSA-N 501.175 3.116 50 10 KGGE O=C(CCCCCCCC(=O)NNC(=O)COc1ccccc1Cl)NNC(=O)COc1ccccc1Cl 100063212 LTZUTPXFXNODOL-UHFFFAOYSA-N 553.443 3.477 50 10 KGGE COc1ccc(C=NNC(=O)CNc2ccc(I)cc2)cc1OCn1cccn1 1084459674 RAIIPVBRFSMDGN-UHFFFAOYSA-N 505.316 3.095 50 10 KGGE COc1ccc(C=NNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1OC 1084525071 CXIBFSCMNQFJFW-UHFFFAOYSA-N 524.599 3.003 50 10 KGGE O=C(c1ccc(Br)cc1I)N1CCN2C[C@H](Br)C[C@H]2C1 2207273969 YJYLUKOECUYTPP-MNOVXSKESA-N 513.999 3.347 50 10 KGGE Cc1cc(Br)ccc1OCC(=O)NNC(=S)NC(=O)COc1cccc2ccccc12 12574222 JVWTXEPTPTYMNL-UHFFFAOYSA-N 502.390 3.390 50 10 KGGE COc1ccc(C(=O)NNC(=O)c2cc3cc(Br)cc(Br)c3oc2=O)cc1OC 101412687 KQWLUQVVAKQEMR-UHFFFAOYSA-N 526.137 3.410 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2cccc(OC)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 1083924728 GMJLJLVJUOELAX-UHFFFAOYSA-N 513.572 3.067 50 10 KGGE O=C(NNc1ccccn1)[C@@H]1CCCN(C(=O)[C@H]2CC(=O)N(c3cccc(OCc4ccccc4)c3)C2)C1 1872961121 JBKKSUPBPPLERG-PKTZIBPZSA-N 513.598 3.395 50 10 KGGE O=C(N[C@@H](CS(=O)(=O)C[C@@H]1C[C@H]1Br)C(=O)O)OCC1c2ccccc2-c2ccccc21 1877472719 KNMFAOVPMCKLAF-SVIJTADQSA-N 508.390 3.177 50 10 KGGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@H]2CCC[C@@](CBr)(C2)C1 2199677742 FWDKKHDPENWOSH-RVHYNSKXSA-N 501.418 3.228 50 10 KGGE Cc1cc(I)ccc1NC(=O)C(C#N)=CN1CCN(Cc2ccc3c(c2)OCO3)CC1 2325409479 YURAPAMVKCUOOC-UHFFFAOYSA-N 530.366 3.492 50 10 KGGE Cn1nc(Br)c(Br)c1C(=O)NCC(F)(F)C(F)(F)CI 2364231045 UWXNBCNNOMHMQY-UHFFFAOYSA-N 536.887 3.381 50 10 KGGE COC1(OC)[C@]2(Cl)[C@H](C(=O)Nc3cccc([N+](=O)[O-])c3)[C@@H](C(=O)O)[C@]1(Cl)[C@H](Cl)[C@@H]2Cl 1615948007 BEIGYCBJFWAKAB-CVYVPXSGSA-N 502.134 3.037 50 10 KGGE COCCNC(=O)C(C#N)=Cc1ccc(OC(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1 2314777245 UYHKBZLIUUXKRZ-UHFFFAOYSA-N 519.348 3.364 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCN[C@]1(C(=O)O)[C@H](NC(=O)OC(C)(C)C)COC1(C)C 2349648607 AFQLIHFGUWJMPE-SZNDQCEHSA-N 509.691 3.008 50 10 KGGE COCCOc1ccccc1C(=O)NC(=S)NNC(=O)c1ccc(NC(=O)c2ccccc2C)cc1 14660636 AQXVWRDTFLEADR-UHFFFAOYSA-N 506.584 3.222 50 10 KGGE COc1cc(/C=C(/C#N)C(N)=O)cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 218425486 VAPHGVJAVUFTGU-WMZJFQQLSA-N 510.200 3.301 50 10 KGGE Cc1ccc(C)c(N(CC(=O)NN=Cc2ccc(OCC(=O)N[C@H](C)c3ccccc3)cc2)S(C)(=O)=O)c1 254626124 DYJJHZYIBLNAAQ-JOCHJYFZSA-N 536.654 3.476 50 10 KGGE CCOc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2cccc(OCC(=O)OC)c2)c2ccc(C)cc2)cc1 1083933276 WCHLHLHINDECQT-UHFFFAOYSA-N 539.610 3.291 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)oc2c1C(=NNC(=O)c1cncc(Br)c1)CCC2 1772746704 GASOLDHFOJCJBO-UHFFFAOYSA-N 555.345 3.199 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CC2(CCCC2)C[C@@H]1CBr 2164499833 DCOGLGYTATWOMP-QRWLVFNGSA-N 501.418 3.370 50 10 KGGE COc1ccc(/C=N/NC(=O)CNc2ccc(I)cc2)cc1OCn1cccn1 20291410 RAIIPVBRFSMDGN-FSJBWODESA-N 505.316 3.095 50 10 KGGE CN(CCNC(=O)CCl)C1=C[C@@H]2Oc3cc(N(C)CCNC(=O)CCl)ccc3[C@@]3(OC(=O)c4ccccc43)[C@H]2C=C1 100369562 OFLJUXJLIDVVLM-VQGKEWTASA-N 599.515 3.010 50 10 KGGE in-vitro O=C(c1cc(I)ccc1Br)N1CCN2C[C@@H](Br)C[C@H]2C1 405277696 SRSNNPBMLGLHAT-ONGXEEELSA-N 513.999 3.347 50 10 KGGE Cc1cccc(N(CC(=O)NN=Cc2ccc(OCC(=O)N[C@H](C)c3ccccc3)cc2)S(C)(=O)=O)c1 1084051764 PAPAODOYZYSLCN-OAQYLSRUSA-N 522.627 3.168 50 10 KGGE CN1CCN(S(=O)(=O)c2cccc(C(=O)N[C@H](Cc3ccccc3)C(=O)Nc3ccc(SC#N)cc3)c2)CC1 1866592123 SFZPTGZZSDIJEP-AREMUKBSSA-N 563.705 3.176 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCCS(=O)(=O)NCCCCCCI 1942090552 WRHZLIMKZFSHIZ-UHFFFAOYSA-N 506.406 3.368 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCC[C@]2(CBr)CCC[C@@H]12 2165251513 WRVYNMMXOZGIRO-QMMLZNLJSA-N 501.418 3.370 50 10 KGGE CCc1ccc(OCC(=O)NNC(=O)CCCC(=O)NNC(=O)COc2ccc(CC)cc2Br)c(Br)c1 150388879 LMORWMHPAHYOPH-UHFFFAOYSA-N 642.345 3.259 50 10 KGGE COc1cc(C=NNC(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)cc(Br)c1OC 1083943394 BLZVRXQWMKKOCD-UHFFFAOYSA-N 518.817 3.344 50 10 KGGE O=C(C=Cc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)NNC(=O)[C@H]1COc2ccccc2O1 2042445784 JYDVQIWOEAEMIJ-JOCHJYFZSA-N 513.959 3.141 50 10 KGGE CC(=O)OCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N(C)C)cc2)C(C)=C(C#N)C1=O 2314620614 STPURAXHTPWAEX-UHFFFAOYSA-N 587.658 3.335 50 10 KGGE CCOC(=O)COc1ccc(/C=N\NC(=O)CC[C@H](O)c2ccccc2)cc1I 58889622 XYBYHGFARNLMLG-QRAWFLTRSA-N 510.328 3.197 50 10 KGGE COc1ccc(C(=O)N/N=C2/C(=O)Nc3cc(Br)c(C)cc32)cc1I 100041371 ZCUYUOHKZPJLAE-UHFFFAOYSA-N 514.117 3.457 50 10 KGGE CC(C)(C)OC(=O)N1CCCC[C@H]1CN1CCCC[C@H]1C(=O)NCCNC(=O)OC(=O)c1ccccc1 252581832 NUCOKDBXUFLYBP-VXKWHMMOSA-N 516.639 3.313 50 10 KGGE COc1ccc(Br)cc1C=c1sc2n(c1=O)C(N)=C(C#N)[C@H](c1cc(Br)ccc1OC)C=2C#N 254494933 RJJADXABHHGLON-NRFANRHFSA-N 600.292 3.403 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)cc1Cl 1084210715 STYNBDMANQOGRC-UHFFFAOYSA-N 501.948 3.423 50 10 KGGE CC(C)OC(=O)NN(C(=O)OC(C)C)[C@@H]1C=C(C(=O)NCC(N)=O)C[C@H](OC(=O)Nc2ccccc2)[C@H]1OC(=O)Nc1ccccc1 1616172689 KVVGLNAXEWSXIN-USZFVNFHSA-N 654.677 3.418 50 10 KGGE CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1cc(B(O)O)ccc1OC 2283958996 GZWOTXAQGYGGDP-QLXKLKPCSA-N 502.376 3.267 50 10 KGGE COc1ccc(C(=O)NNC(=S)NC(=O)c2cc(Br)ccc2OCC(C)C)cc1OC 14667390 LMQVIGWCYBQDSZ-UHFFFAOYSA-N 510.410 3.450 50 10 KGGE CCCCOc1cccc(C(=O)NC(=S)NNC(=O)c2ccc(OC)c(I)c2)c1 100165495 OYZJSHXNJDVAEU-UHFFFAOYSA-N 527.384 3.428 50 10 KGGE CCN(CC)C(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2C=NNC(=O)c2cc(OC)c(OC)c(OC)c2)C1 1084469394 UIAOHODOADCEPB-SFHVURJKSA-N 541.605 3.469 50 10 KGGE CN1CCN(S(=O)(=O)c2cccc(C(=O)N[C@@H](C(=O)Nc3ccc(SC#N)cc3)c3ccccc3)c2)CC1 1866594035 PKGIILUBMXHLOS-RUZDIDTESA-N 549.678 3.306 50 10 KGGE CC[C@@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCc2sc(B(O)O)cc2C1 2283968746 GETOHFKSDRPGHI-WGDIFIGCSA-N 518.444 3.266 50 10 KGGE O=C(/C=C\c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)NNC(=O)[C@@H]1COc2ccccc2O1 33659235 JYDVQIWOEAEMIJ-FAXUNHAKSA-N 513.959 3.141 50 10 KGGE Cc1cc(C=NNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c(C)n1-c1ccccc1F 1083943302 KXHQLGZKZKWJIJ-LJAQVGFWSA-N 623.732 3.447 50 10 KGGE C[C@H](C(=O)NNC(=O)CCc1ccccc1Br)n1cnc2sc3c(c2c1=O)CCCC3 1860771904 LJIVQBDJRNYYDV-CYBMUJFWSA-N 503.422 3.441 50 10 KGGE N#CSc1ccc(NC(=O)[C@H](NC(=O)c2ccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)cc2)c2ccccc2)cc1 1866654630 HAFQEMDQMWRWEL-BJKOFHAPSA-N 569.686 3.330 50 10 KGGE Cc1nc(I)c(I)n1-c1ncc(CBr)cn1 1936400746 ZNLCIXFULIQJKD-UHFFFAOYSA-N 504.895 3.075 50 10 KGGE COc1ccc(C=C(NC(=O)c2ccccc2)C(=O)NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)c(OC)c1 2297466977 CFCIJZLANYSSHD-UHFFFAOYSA-N 518.482 3.262 50 10 KGGE O=C(NNC(=O)c1cccc(Br)c1)c1ccc(C(=O)NNC(=O)c2cccc(Br)c2)cc1 104661479 YJTLKEJUWWMMMW-UHFFFAOYSA-N 560.202 3.361 50 10 KGGE COc1ccccc1[C@@H]1OC(=N)C(=N\NC(=O)c2cccc([N+](=O)[O-])c2)/C1=N\NC(=O)c1cccc([N+](=O)[O-])c1 140723536 QNENGKGCIABDFE-PQWFZMEMSA-N 545.468 3.132 50 10 KGGE C=CCN1C(=O)C(=NNC(=O)c2ccc(C(=O)NN=C3C(=O)N(CC=C)c4ccccc43)cc2)c2ccccc21 252623444 ORLJRPKYYTZCOU-UHFFFAOYSA-N 532.560 3.020 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCCS(=O)(=O)N1C[C@@H](CBr)[C@@H](C(F)(F)F)C1 2163287342 CZSGLGPLLGFDGL-CJNGLKHVSA-N 511.360 3.288 50 10 KGGE O=C(CCNC(=O)OCC1c2ccccc2-c2ccccc21)Nc1ccc(OC(F)(F)F)cc1B(O)O 2285008738 MUAVMLIVNMIXQP-UHFFFAOYSA-N 514.265 3.132 50 10 KGGE COc1ccccc1OCC(=O)NNC(=S)NC(=O)c1ccc(OCC(C)C)c(Br)c1 14654291 VXTLDWANFCXOMQ-UHFFFAOYSA-N 510.410 3.207 50 10 KGGE CCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H]2C1 39324940 RZRDFODEJHFYPL-BTYSJIOQSA-N 504.550 3.269 50 10 KGGE COc1cc(/C=C(\C#N)C(=O)N2CCOCC2)ccc1OC(=O)c1ccccc1I 41016683 YUZXXHWKZUTRAB-FOWTUZBSSA-N 518.307 3.285 50 10 KGGE C/C(=N\NC(=O)CSc1nnc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1N)c1ccc2ccccc2c1 58991261 YLKONSJCDBDJCL-ZMOGYAJESA-N 506.504 3.261 50 10 KGGE CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@H]3O[C@@H](c4ccc(OC)cc4)O[C@@H]23)N(C)C1 575625596 YJMGLQNIAMOTBS-FEMVJMSBSA-N 543.126 3.159 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccccc2Br)oc2c1/C(=N/NC(=O)c1ccccn1)CCC2 101605987 OTMCPVCHXQTKBQ-WGOQTCKBSA-N 510.348 3.291 50 10 KGGE COc1cc2[nH]c(C(=O)O)c(/C=N/NC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)c2cc1OC 1873793214 CQIPVBKUKFQUNF-QOOAEOCLSA-N 510.547 3.469 50 10 KGGE CC(C)C[C@@H](NC(=O)C1=C[C@@H](Oc2ccccc2Br)[C@H](OC(=O)NCCCl)[C@H](OC(=O)NCCCl)C1)C(N)=O 4221632 SSSPHMKXGYUYJG-WLRLJWMZSA-N 652.370 3.210 50 10 KGGE COc1cc(C(=O)NC(=S)NNC(=O)COc2ccc(C(C)(C)C)cc2Br)cc(OC)c1OC 100030717 QCKWDSWJLXYERO-UHFFFAOYSA-N 554.463 3.487 50 10 KGGE CCOc1cc(/C=N/NC(=O)CNC(=O)c2ccc(OC)c(OC)c2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 100961260 OXVPXUICPZUKBH-WKULSOCRSA-N 550.524 3.110 50 10 KGGE COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)NN=Cc2cc(Br)c(Br)o2)c(OC)c1 252619867 LTHZCTZEWBCSAP-SFHVURJKSA-N 600.220 3.143 50 10 KGGE Nn1c(SCCCC(=O)NN=Cc2cc(Br)ccc2O)nnc1-c1cccc([N+](=O)[O-])c1 1084537469 HDSOBTXIUGYRRE-UHFFFAOYSA-N 520.369 3.058 50 10 KGGE C=CCOc1ccccc1OCC(=O)NNC(=O)Cn1cnc2scc(-c3ccc(C)cc3)c2c1=O 1865844847 AHCQOAOKFYOLNW-UHFFFAOYSA-N 504.568 3.225 50 10 KGGE O=C(NOCCCNS(=O)(=O)CI)OCC1c2ccccc2-c2ccccc21 1880148332 SZVHEYISNOJNEV-UHFFFAOYSA-N 516.357 3.159 50 10 KGGE C=CCn1c(CCc2ccc(I)cc2)nnc1SCC(=O)NNC(=O)C(C)(C)C 104430662 YSPJLQPTFIXYJU-UHFFFAOYSA-N 527.432 3.140 50 10 KGGE COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1/C=N/NC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C 1873793191 BEUIZOLYOASFLX-ZWGXDWAISA-N 508.597 3.068 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NC[C@H]1CCC2(CCC2)[C@@H]1Br 2164513594 KYGKSAREKOOSFV-ZTQAJYAQSA-N 501.418 3.274 50 10 KGGE CC[C@@H](C)[C@@H](C(=O)Oc1ccc(C=C(C#N)C(=O)N2CCOCC2)cc1OC)N1C(=O)c2ccccc2C1=O 2314795846 WOCCWBMEHLRTNU-CJAUYULYSA-N 531.565 3.077 50 10 KGGE CCOc1ccc(C=CC(=O)NNC(=O)[C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](C)C4)cc1OC 2325886264 ZLBPQXXZDMURFY-JKSUJKDBSA-N 510.616 3.412 50 10 KGGE Cc1ccc(OCC(=O)NNC(=S)NC(=O)COc2ccc(Cl)cc2C)c(Br)c1 12503429 DVLGINMZZOZXCL-UHFFFAOYSA-N 500.802 3.199 50 10 KGGE Cc1ccc(/C=C/C(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2Br)o1 100086787 FDVVNMXVJIFISX-FNORWQNLSA-N 517.199 3.227 50 10 KGGE COc1ccc(C=NNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1OC 254590262 XILHLSHWUOAQEQ-UHFFFAOYSA-N 538.626 3.046 50 10 KGGE COc1cc(C=NNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc(OC)c1OC 254843526 ZAOQJIZBQXSYBM-UHFFFAOYSA-N 568.652 3.055 50 10 KGGE CCOc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)c2ccc(C)cc2)cc1 1084288606 GWYCPMLOLBDYAM-UHFFFAOYSA-N 581.651 3.484 50 10 KGGE Cc1cc(C(=O)NCc2ccc(S(=O)(=O)NC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)ccc1N(C)C 1858961363 UZHOPRMVUYWYIA-UHFFFAOYSA-N 512.544 3.377 50 10 KGGE CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1csc(B(O)O)c1 2269557957 IHZGDUYKRAHKFS-DEOSSOPVSA-N 506.433 3.340 50 10 KGGE CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)nc(N)nc43)[C@@H](O)[C@H]2O[Si](C(C)C)(C(C)C)O1 196943374 JDIJNOYCRWZOAA-CNTRQJEFSA-N 524.771 3.205 50 10 KGGE CC(=O)O[C@@H]1O[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 616589871 PNWMRJFXDHQSLQ-PFDCGNQRSA-N 504.649 3.262 50 10 KGGE Cc1ccc(NC(=O)CCC(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2C)c(C)c1 13976288 IRDRBTULBRCGCX-UHFFFAOYSA-N 521.437 3.194 50 10 KGGE Cc1ccc(NC(=O)CCC(=O)NNC(=S)NC(=O)c2ccc(C)c(I)c2)cc1C 100083525 FOJDEKNHMYVPNE-UHFFFAOYSA-N 538.411 3.271 50 10 KGGE COC(=O)SSC[C@@H](NC(=O)COc1cccc(C2(C(F)(F)F)N=N2)c1)C(=O)N[C@@H](C(=O)O)C(C)C 196234541 VLWRQHUSMOIPSC-UKRRQHHQSA-N 552.553 3.104 50 10 KGGE C[S@@](=O)C[C@@H]([C@H](NCc1ccccc1)C(=O)O)N(NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C 381099004 YZLZHLPSDIAMAW-VEMBNAFWSA-N 519.620 3.055 50 10 KGGE C[C@@H]1CCc2c(sc3ncn([C@H](C)C(=O)NNS(=O)(=O)c4ccc(C(C)(C)C)cc4)c(=O)c23)C1 1860770661 QWFBJVXUVUMQTJ-HUUCEWRRSA-N 502.662 3.451 50 10 KGGE COc1c(OC(C)=O)ccc(C=NNC(=O)C(=Cc2ccc3c(c2)OCO3)NC(=O)c2ccccc2)c1[N+](=O)[O-] 2295482951 HHALETUWDDQUKN-UHFFFAOYSA-N 546.492 3.179 50 10 KGGE O=C(NCCCN1CCOCC1)c1ccccc1SSc1ccccc1C(=O)NCCCN1CCOCC1 95852171 NQKAXKSLWJHSEC-UHFFFAOYSA-N 558.770 3.390 50 10 KGGE C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)CI 96327974 KKOUPNKAJNZCGM-UAADTNEKSA-N 502.364 3.338 50 10 KGGE C[C@@H]1[C@H](OC(=O)CCC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@H]1[C@@]24OO3 254821385 ZNQOPMBNBKGFCU-OKCGSNHOSA-N 556.656 3.325 50 10 KGGE COc1cc(C=NNC(=O)CCNC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1 1772720782 YEAUZLKONOQAIF-UHFFFAOYSA-N 625.631 3.236 50 10 KGGE C[C@H](NC(=O)c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1ccc(SC#N)cc1 1866845048 VBTVVJGWAPHUIA-HOCLYGCPSA-N 515.642 3.301 50 10 KGGE O=C(c1ccc(Br)cc1I)N1C[C@H](Br)[C@H]2COC[C@H]21 2142285422 PGVZPPBROLMOIH-JFGNBEQYSA-N 500.956 3.288 50 10 KGGE COc1cc(C=C(C#N)C(=O)NCc2ccccc2)ccc1OC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 2314737283 VTIYMSIVKLUFIO-UHFFFAOYSA-N 554.515 3.418 50 10 KGGE Cc1c(C(=O)NNC(=O)COc2ccc(Cl)cc2Cl)oc2c1/C(=N\NC(N)=S)CC(C)(C)C2 101110044 DNHSAUCJGDIHEC-MXAYSNPKSA-N 512.419 3.245 50 10 KGGE Cc1cccc(OCC(=O)NCc2ccc(S(=O)(=O)NC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)c1C 1858957419 YFQMUCQEKQVTAB-UHFFFAOYSA-N 513.528 3.384 50 10 KGGE C[C@@H](C(=O)NNC(=O)Cc1ccc(Br)cc1)n1cnc2sc3c(c2c1=O)CC[C@@H](C)C3 1860771550 ZYZIGGZTZPSWRE-OLZOCXBDSA-N 503.422 3.296 50 10 KGGE COC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)[C@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@H](NC(=O)OC)C(C)C)C(C)C 150338974 VYMKRRDHEOUFPR-FEFKUCBWSA-N 676.815 3.431 50 10 KGGE COc1cc([N+](=O)[O-])cc(C=NNC(=O)/C(=C\c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)c1O 254438852 GFEQAUNMUNTVCT-ILRYEITESA-N 503.515 3.296 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=NNC(=O)c3[nH]cnc3C(=O)Nc3ccccc3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 254612863 ZOZQNWWRCFJXPR-UAKLVUJQSA-N 631.730 3.091 50 10 KGGE CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NN=Cc2ccc(OCC(=O)Nc3ccccc3Cl)cc2)cc1 725403455 BMTSMQYVYANFSQ-UHFFFAOYSA-N 572.043 3.087 50 10 KGGE COc1ccc(C(=O)NNC(=S)NC(=O)c2cc(Br)ccc2OC)cc1Br 100228327 CORYAGNFBJVOCS-UHFFFAOYSA-N 517.199 3.178 50 10 KGGE Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/Nc1nnc(S[C@@H](C)C(=O)NNC(=O)C2CCC2)[nH]1 253578760 YSUNPXYMXVNEJI-NLTKLDOMSA-N 550.693 3.163 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCCS(=O)(=O)N1C[C@H](CBr)[C@@H](C(F)(F)F)C1 2163287341 CZSGLGPLLGFDGL-BBRMVZONSA-N 511.360 3.288 50 10 KGGE Cc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2)cc1I 100083534 QFMBLYTYPFTJQA-UHFFFAOYSA-N 548.200 3.077 50 10 KGGE COc1ccc(OCC(=O)NC(=S)NNC(=O)COc2c(C)cc(Br)cc2Br)cc1 100087456 LEAOPCIPORSHNW-UHFFFAOYSA-N 561.252 3.008 50 10 KGGE COc1ccc(Cl)cc1N(CC(=O)NN=Cc1cc([N+](=O)[O-])ccc1N1CCOCC1)S(=O)(=O)c1ccccc1 1083859632 YYSVULQQUDINKD-UHFFFAOYSA-N 588.042 3.439 50 10 KGGE Cc1nn(-c2ccccc2)c(N(C)C)c1C=NNc1nc(SCC(=O)NNc2ccc(F)cc2)n[nH]1 1083920344 UZZDTZGRNSWFND-UHFFFAOYSA-N 508.587 3.185 50 10 KGGE COc1ccccc1C(=O)NNC(=O)c1oc2c(c1C)C(=NNC(=O)c1ccc([N+](=O)[O-])cc1)CCC2 1772744782 JOHVBSNAVUZDFH-UHFFFAOYSA-N 505.487 3.050 50 10 KGGE CSCC[C@@H](NC(=O)COc1ccccc1)C(=O)OCC(=O)C(C#N)=C1Sc2ccccc2N1C 2042447889 GQMPYUVGCHMNQG-LJQANCHMSA-N 511.625 3.393 50 10 KGGE COC(=O)c1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(C(C)C)cc2Br)cc1 10455873 BCVSBTYSSCEUCN-UHFFFAOYSA-N 508.394 3.074 50 10 KGGE CCOc1ccc(C(C)=NNC(=O)c2nnn(-c3nonc3N)c2CSc2ccccc2)cc1OC 254622475 BBBOBLMGVPQPEC-UHFFFAOYSA-N 508.564 3.086 50 10 KGGE CN1CCN(CN2C(=O)C(=NNC(=O)COc3cccc4ccccc34)c3cc(Br)ccc32)CC1 254704121 IKGAIQRODAMVML-UHFFFAOYSA-N 536.430 3.053 50 10 KGGE COc1cc(C(=O)Oc2ccc(C=NNC(=O)CNC(=O)c3ccccc3Cl)cc2)cc(OC)c1OC 1772719955 ACIQKKUPWGQSKH-UHFFFAOYSA-N 525.945 3.465 50 10 KGGE CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCc2sc(B(O)O)cc2C1 2285029218 GKOQSEDHIGLMJP-XMMPIXPASA-N 518.444 3.266 50 10 KGGE COc1ccc(OC)c(C=C(NC(=O)c2ccccc2)C(=O)NN=Cc2ccccc2OCC(=O)O)c1 2296977109 HRGUYVOTWUCSQE-UHFFFAOYSA-N 503.511 3.088 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCCCS(=O)(=O)NCC(F)(F)C(F)(F)CBr 2364205074 IKOFGXGHKYYDAQ-UHFFFAOYSA-N 517.339 3.428 50 10 KGGE Cc1cc(Br)cc(Br)c1OCC(=O)NNC(=O)CCC(=O)Nc1ccccc1 12486454 ZBJRSHCWPISFCC-UHFFFAOYSA-N 513.186 3.465 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccccc2Cl)oc2c1/C(=N/NS(=O)(=O)c1ccc(F)cc1)CCC2 40826191 UQROBMIIFQAKIQ-NLRVBDNBSA-N 518.954 3.474 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccccc2Br)oc2c1/C(=N/NC(=O)c1ccncc1)CCC2 101604786 OPWAVVVYMPFBNT-YZSQISJMSA-N 510.348 3.291 50 10 KGGE CCc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(OCCN3CCOCC3)c(OC)c1)C(C#N)=C(N)O2 1865687473 RXDQXLJOJYQYJL-VWLOTQADSA-N 501.587 3.372 50 10 KGGE COc1ccc(B(O)O)cc1NC(=O)[C@@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21 2285035323 GKCAREVWSOMKDU-RUZDIDTESA-N 502.376 3.267 50 10 KGGE CN(C)C=Nn1c(P(c2ccccc2)c2ccccc2)nnc1P(c1ccccc1)c1ccccc1 254478567 KAILSMTYTOPJHU-UHFFFAOYSA-N 507.518 3.148 50 10 KGGE CN1CCN(CN2C(=O)C(=NNC(=O)c3cccc4ccccc34)c3cc(Br)ccc32)CC1 254808515 QVPCESKGSRCLNU-UHFFFAOYSA-N 506.404 3.288 50 10 KGGE CC[C@@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1csc(B(O)O)c1 2268652663 VZYAZEMYCOHOPG-CRICUBBOSA-N 506.433 3.340 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCNS(=O)(=O)c1ccccc1B1OC(C)(C)C(C)(C)O1 2282868471 NUXJBLFMCOTDEL-UHFFFAOYSA-N 518.532 3.170 50 10 KGGE COc1ccc(C(=O)N/N=C/[C@]23CC[C@@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]23O)cc1 38140241 URYMLBRCBBBXTC-QLQPRDOESA-N 552.668 3.124 50 10 KGGE biogenic O=C(NNc1ncnc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1[N+](=O)[O-])c1ccncc1 40611926 ZFYJJUNVMPQGGC-UHFFFAOYSA-N 510.558 3.448 50 10 KGGE COc1ccc(/C(C)=N\NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1CSc1ncccn1 59541748 SZJOUIUXHIPMJT-ZMFRSBBQSA-N 506.009 3.232 50 10 KGGE COc1ccc(O)c(C=NNC(=O)CCCSc2nnc(-c3ccccc3Br)n2N)c1 1084317179 LGSAZTLCHQTFRZ-UHFFFAOYSA-N 505.398 3.158 50 10 KGGE CC[C@@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](C)c1ccc(B(O)O)cc1 2283985629 LPPWOEJPOZQFAL-KFDHSVMUSA-N 500.404 3.497 50 10 KGGE O=C(CCC(=O)OCCc1ccccc1)NC(=S)NNC(=O)c1ccc(OCc2ccccc2)cc1 14028081 WPNUQGZEKBLEPP-UHFFFAOYSA-N 505.596 3.467 50 10 KGGE COC(=O)[C@]1(C)Nc2c(O)cc3c(c2C1=O)[C@@H](CCl)CN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1 85662306 BOGFADYROAVVTF-GWQKEKGPSA-N 543.960 3.422 50 10 KGGE Cc1ccc(NC(=O)CCC(=O)NNC(=S)NC(=O)c2ccc(C)c(I)c2)c(C)c1 100083453 MDARIUNDFGBEPY-UHFFFAOYSA-N 538.411 3.271 50 10 KGGE O=C(CSc1nnc(CNc2ccc(I)cc2)n1-c1ccccc1)NNC(=O)C(F)(F)F 104432453 DZJOVWRMSCLNGY-UHFFFAOYSA-N 576.342 3.286 50 10 KGGE O=C(NN=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 252638679 YEFIMEXOXYCEOV-XOUCYXAOSA-N 520.414 3.038 50 10 KGGE O=C(Cc1c(F)cccc1F)NCCc1ccc(S(=O)(=O)NC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 1859008111 DNWOXVYYBAXTRW-UHFFFAOYSA-N 519.482 3.252 50 10 KGGE COc1cc([C@H]2C(C#N)=C(N)Oc3c2c(C)nn3Cc2cccc(F)c2)ccc1OCCN1CCOCC1 1865687203 LVUWXMXZOISLOG-SANMLTNESA-N 519.577 3.317 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCCS(=O)(=O)N1C[C@@H](C(F)(F)F)[C@@H](CBr)C1 2163287344 CZSGLGPLLGFDGL-XJKSGUPXSA-N 511.360 3.288 50 10 KGGE NS(=O)(=O)c1ccc(-c2ccc(C=NNC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)o2)cc1 254615868 NGACQIZLRBEAIO-UHFFFAOYSA-N 530.609 3.220 50 10 KGGE O=C(NN=C1C(=O)Nc2ccc(Br)cc21)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1 2293972452 UXWBRXMWBARTEM-UHFFFAOYSA-N 533.338 3.421 50 10 KGGE COc1ccc(CCNC(=O)/C(C#N)=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C)c(C)c3)o2)cc1OC 109162069 IGIGDWIIVQAWML-RCCKNPSSSA-N 530.581 3.434 50 10 KGGE C=CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)NN=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1083897929 QVWDDUZEEDBVQK-UHFFFAOYSA-N 510.536 3.443 50 10 KGGE O=C(CSc1n[nH]c(NN=Cc2ccccc2OCc2ccc(Cl)cc2)n1)NNC(=O)C(F)(F)F 1084559369 UMAJHERKCSFALU-UHFFFAOYSA-N 527.916 3.285 50 10 KGGE COc1ccc(C=NNC(=O)CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OCc1ccccc1 254898961 YPFGRNHVTWQGOB-UHFFFAOYSA-N 536.654 3.039 50 10 KGGE COc1cc(/C=C(\C#N)C(=O)N2CCN(c3ccccc3)CC2)cc(Br)c1OCC(=O)O 1083961850 RKMBXSVYXYTWKT-GZTJUZNOSA-N 500.349 3.177 50 10 KGGE CC(=NNC(=O)CN(c1ccccc1Cl)S(C)(=O)=O)c1ccc(I)cc1 1084494918 HKYSTGUGEDUVMK-UHFFFAOYSA-N 505.765 3.251 50 10 KGGE COc1cc(C=NNC(=O)CC(=O)NN=Cc2cc(Br)c(OC)c(OC)c2)cc(Br)c1OC 1772719757 SSNAYSMZCQBAKV-UHFFFAOYSA-N 586.237 3.237 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCCS(=O)(=O)N1CC[C@](CBr)(C(F)(F)F)C1 2167689368 FTGLYRFYRXKLAB-GOSISDBHSA-N 511.360 3.432 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1[C@H](CBr)C[C@@H]2CCCC[C@H]21 2240730552 HTQUTEUSYMCAFX-XHHGLIPKSA-N 501.418 3.369 50 10 KGGE Cc1cc(B(O)O)sc1CNC(=O)[C@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21 2269566694 LBBYKOWHDUARSJ-QHCPKHFHSA-N 506.433 3.306 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=NNC(=O)Cc3ccc(F)cc3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 2297642652 ZVUGNPRMQLKNSZ-GROBKTNISA-N 554.659 3.183 50 10 KGGE CC(C)(C)OC(=O)NCCCCCC(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)C(=O)NCCSS(C)(=O)=O 97977368 JRPSAHPEXFGSLV-CKXMCULTSA-N 836.157 3.054 50 10 KGGE in-vitro COc1ccc(C(=O)NC(=S)NNC(=O)CCC(=O)Nc2ccccc2Cl)cc1I 100078821 RRFURZJOYKEYPX-UHFFFAOYSA-N 560.801 3.008 50 10 KGGE O=C(COc1ccc2cc(Br)ccc2c1Br)NC(=S)NNC(=O)c1ccncc1 100082655 OLPDNGMJPCLOKE-UHFFFAOYSA-N 538.221 3.474 50 10 KGGE O=C(NNS(=O)(=O)c1ccc2ccccc2c1)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@@H]21 104783491 NONUTUYRMVMYKN-PVYVPZCISA-N 558.653 3.394 50 10 KGGE C[C@@H]1CC[C@@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)NCCc3ccc(O)c(O)c3)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4 215667839 LBQUZEGPLOWJBH-XBOXEYOBSA-N 519.591 3.288 50 10 KGGE biogenic Cc1nn(-c2ccccc2)c(N2CCCC2)c1C=NNC(=O)C(=O)NN=Cc1c(C)nn(-c2ccccc2)c1N1CCCC1 254816539 HYZABNGOYZBWHJ-UHFFFAOYSA-N 592.708 3.476 50 10 KGGE O=C(CN(c1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1)NN=Cc1ccc(OC2CSC2)cc1 1083988883 XUMFOSFYWSDIAV-UHFFFAOYSA-N 526.596 3.435 50 10 KGGE Nn1c(CCc2ccccc2)nnc1SCC(=O)N/N=C/c1cc(Br)c(O)c(Br)c1 104768637 UGILZXBLDNMRKE-AUEPDCJTSA-N 554.268 3.250 50 10 KGGE COC(=O)[C@@H](C(=O)N[C@@H](N)C(Cl)(Cl)Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1 110544834 WLHFUIJWSVNHGI-NFBKMPQASA-O 524.792 3.293 50 10 KGGE O=C(CSc1n[nH]c(N/N=C/c2cccc(Br)c2)n1)NNC(=O)c1ccc(Cl)cc1 20923187 GFYMEYBAUWKIGR-ZVBGSRNCSA-N 508.789 3.220 50 10 KGGE CCCOc1ccccc1C(=O)NNC(=O)c1ccc(C(=O)NNC(=O)c2ccccc2OCCC)cc1 100140407 ZEQSLBNFQPAVOX-UHFFFAOYSA-N 518.570 3.414 50 10 KGGE CCOc1cc(/C=N\NC(=O)CC[C@H](O)c2ccccc2)cc(I)c1OCC(=O)OC 100225609 UWRAJIQDVVUSQL-DNNAEVNTSA-N 540.354 3.206 50 10 KGGE CCOC(=O)C1=NO[C@@H](Cc2c(C=NNC(=O)c3cc4cc(F)ccc4[nH]3)c3c(c(OC)c2OC)OCO3)C1 254739760 ZKAAFBGEUWKCEQ-HNNXBMFYSA-N 540.504 3.067 50 10 KGGE O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NN=Cc1cccc(OC2CSC2)c1 254868943 GHZGAKUTRIUELH-UHFFFAOYSA-N 526.596 3.435 50 10 KGGE CN1CCN(C(=O)c2cc(I)ccc2Br)[C@H](CBr)C1 699476160 COCZRNXBPXGEEL-SNVBAGLBSA-N 501.988 3.205 50 10 KGGE NNC(=O)CN(N=Nc1ccc(I)cc1)c1ccc(I)cc1 1084188913 BHHABRKAYNPTEQ-UHFFFAOYSA-N 521.100 3.391 50 10 KGGE COc1cc(C=NNC(=O)Cn2cnc3sc4c(c3c2=O)CC[C@H](C)C4)cc(Br)c1O 2320479826 HRLWIVLLFYDPFC-NSHDSACASA-N 505.394 3.210 50 10 KGGE O=S1(=O)C[C@@H](I)[C@@H](OCc2ccc(I)c(Br)c2)C1 2325372590 ZHIMIRDVYXTUNP-MNOVXSKESA-N 556.985 3.171 50 10 KGGE O=S1(=O)C[C@H](OCc2ccc(I)c(Br)c2)[C@@H](I)C1 2325372591 ZHIMIRDVYXTUNP-QWRGUYRKSA-N 556.985 3.171 50 10 KGGE CO[C@]1(c2ccc(/C=C/C(=O)O)c(OCc3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3)c2Cl)OOC12C1CC3CC(C1)CC2C3 2333056114 JFWALFQHZZNOTI-KLFXIFMSSA-N 675.127 3.151 50 10 KGGE N#C/C(=C/c1c(Oc2ccc(Cl)cc2Cl)nc2ccccn2c1=O)C(=O)N[C@H]1CCS(=O)(=O)C1 102685493 GLRPGNFOWKEXCY-CTXBLAANSA-N 519.366 3.004 50 10 KGGE C=CCn1c(CCc2ccc(I)cc2)nnc1S[C@H](C)C(=O)NNC(=O)C1CCC1 253567578 KFJOYAMFUWUQAV-CQSZACIVSA-N 539.443 3.282 50 10 KGGE CN(C)CCN(CCBr)C(=O)c1ccc(Br)cc1I 2142281511 RBNHTVJXIAECQK-UHFFFAOYSA-N 504.004 3.452 50 10 KGGE Cc1cc(OCC(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2C)ccc1Br 100082356 FTQNNRAUGHHJJL-UHFFFAOYSA-N 545.253 3.308 50 10 KGGE COc1ccc(C(=O)NNC(=O)c2ccc(C(=O)NNC(=O)c3ccc(OC)c(I)c3)cc2)cc1I 150360902 GXUXKTDJIZWVPL-UHFFFAOYSA-N 714.254 3.063 50 10 KGGE CSCC[C@@H](NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccc(SC#N)cc1 1866909400 QLJAIZRSUDZGBO-ILBGXUMGSA-N 587.793 3.059 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N(CCBr)Cc1ccsc1 2114663837 BGKUOPNPSRNYCU-IBGZPJMESA-N 503.415 3.299 50 10 KGGE CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1cc(B(O)O)ccc1F 2285031208 NUHLUNUINOASER-AREMUKBSSA-N 504.367 3.075 50 10 KGGE CCOC(=O)COc1ccc(C=C(C#N)C(=O)N2CCN(c3ccccc3)CC2)cc1I 2313568754 YGFPKGDHSKGMHF-UHFFFAOYSA-N 545.377 3.489 50 10 KGGE COc1cc(C=C(C#N)C(=O)N2CCOCC2)ccc1OC(=O)COc1ccc(Br)cc1 2314793756 ZAQZJDJSGPIYTI-UHFFFAOYSA-N 501.333 3.208 50 10 KGGE O=S1(=O)C[C@@H](Br)[C@H](OCc2cc(I)ccc2Br)C1 2319211066 AQNWDTINJRNEEH-GHMZBOCLSA-N 509.985 3.131 50 10 KGGE Cc1cc(C(=O)NNC(=S)NC(=O)COc2ccc3cc(Br)ccc3c2Br)[nH]n1 100082724 IGYWAUCYQQPKGE-UHFFFAOYSA-N 541.225 3.111 50 10 KGGE COc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(OCC(C)C)cc2)cc1I 100143641 PTTRXZXVBKJBTC-UHFFFAOYSA-N 527.384 3.284 50 10 KGGE COc1cc(/C=N/NC(=O)CCCNC(=O)c2cc(OC)c(OC)c(OC)c2)cc(Br)c1OC 100869622 UKKOAFNHTKMZSM-LGJNPRDNSA-N 538.395 3.152 50 10 KGGE COc1cccc(C(=O)NN/C=C2/C=C(I)C=C(I)C2=O)c1 138021268 KMGDVCNXCNEPCX-NTMALXAHSA-N 522.080 3.034 50 10 KGGE Cc1cn([C@@H]2O[C@@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]3[C@H]2O)c(=O)[nH]c1=O 205643435 FXSUFWJWZYCZNU-WERVVEIQSA-N 500.741 3.060 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/NC(=O)c3[nH]cnc3C(=O)Nc3ccccc3)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 253531010 ZOZQNWWRCFJXPR-UTEPZTLESA-N 631.730 3.091 50 10 KGGE biogenic COc1ccc(N(CC(=O)NN=Cc2cc(OC)c(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC 1084361138 DDSNSNRNWTYORT-UHFFFAOYSA-N 557.625 3.384 50 10 KGGE O=C(CCCNC(=O)c1ccc([N+](=O)[O-])cc1)NN=Cc1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1 1554143221 BYROFEQZBCVIML-UHFFFAOYSA-N 519.470 3.383 50 10 KGGE O=C(NS(=O)(=O)c1ccc(CCNC(=O)c2ccnc(Cl)c2)cc1)Oc1ccc([N+](=O)[O-])cc1 1859006825 FIDHPVILSATFTH-UHFFFAOYSA-N 504.908 3.093 50 10 KGGE CC(=C(C(=O)N(N)c1nc2ccccc2s1)C(=O)C(F)(F)F)N1CCN(Cc2ccc3c(c2)OCO3)CC1 2293677363 FGMBHECNZGCWAE-UHFFFAOYSA-N 547.559 3.455 50 10 KGGE COC(=O)[C@H](c1cccc(Cl)c1)N1CC[C@@H](SSCC[C@@H](NC(C)=O)C(=O)O)/C(=C/C(=O)O)C1 504510924 QSUYEXUNTZSJQT-PGHZQYBFSA-N 531.052 3.000 50 10 KGGE in-vitro C[C@@H](NC(=O)COc1ccc(C=NNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1)c1ccccc1 1084166962 IRADNYFKMWQVDG-HVIPQOSHSA-N 689.816 3.157 50 10 KGGE COc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)c2ccc(C)cc2)cc1OC 1084303247 KAZSGWADFTZLBA-UHFFFAOYSA-N 597.650 3.103 50 10 KGGE O=C(CN1CCOCC1)NN=Cc1cc(Br)c(OCc2ccc3c(c2)OCO3)c(I)c1 1084341130 SBOWXZRTBPONMK-UHFFFAOYSA-N 602.223 3.144 50 10 KGGE CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)c1ccc(B(O)O)cc1 2285007202 JXVSGGCKSGWEST-PPHZAIPVSA-N 500.404 3.497 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCCCS(=O)(=O)N[C@H](CBr)C[C@@H]1CCCO1 2364215844 XJAZACKRCVCWRN-IRXDYDNUSA-N 501.443 3.095 50 10 KGGE CCCCCCN1C(=O)/C(=N\NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@@H](C)C4)c2ccccc21 19651421 AEZMDVBTQKAJIZ-VDVYRTJISA-N 506.632 3.425 50 10 KGGE Cc1occc1C(=O)N/N=C/[C@]12CC[C@@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O 253530982 RTMPFFLJATUAAV-FNBMVCITSA-N 526.630 3.017 50 10 KGGE biogenic CO[C@H]1C[C@@H](O[C@@H]2[C@H](O)C[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]5[C@H]4C[C@@H](O)[C@]4(C)[C@H](C6=CC(=O)OC6)CC[C@]54O)C3)O[C@@H]2Cl)O[C@H](C)[C@@H]1O[C@@H]1C[C@H](O)[C@H](O)[C@H](C)O1 1082872771 VYRQXURTIBZLAW-ODSDXPPGSA-N 815.394 3.049 50 10 KGGE CC1=C(C#N)C(=O)N(C)C(=O)C1=Cc1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N(C)C)c1 2314617718 WGBQBNKKDJCGAN-UHFFFAOYSA-N 501.568 3.012 50 10 KGGE COc1ccc(C(=O)NC(=S)NNC(=O)CCC(=O)Nc2ccc(C)cc2C)cc1Br 12570416 PWLDQGANKACCSU-UHFFFAOYSA-N 507.410 3.129 50 10 KGGE O=C(NNc1ncnc(N2CCN(c3ccccc3F)CC2)c1[N+](=O)[O-])c1ccc(Cl)c([N+](=O)[O-])c1 40658671 WUAUFZRMYHHRMB-UHFFFAOYSA-N 516.877 3.169 50 10 KGGE CCN(CC)C(=O)C(=O)NN=Cc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)o1 1083994052 IZTPNNNMKQOQOG-UHFFFAOYSA-N 510.616 3.298 50 10 KGGE C=CCn1c(CNc2ccc(I)cc2)nnc1S[C@@H](C)C(=O)NN=Cc1c(C)nn(CCO)c1C 1084534731 HOYUBRWUMPVNEC-KRWDZBQOSA-N 608.510 3.117 50 10 KGGE N#CSc1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C2CCN(C(=O)C(F)(F)F)CC2)cc1 1867288605 VTPWMIQOSPQURG-FQEVSTJZSA-N 520.533 3.432 50 10 KGGE BrCCOCc1cn(-c2cc(I)cc(I)c2)nn1 2029351492 SDKWQVKLGNHNCD-UHFFFAOYSA-N 533.933 3.388 50 10 KGGE COC(=O)[C@@H](I)CNS(=O)(=O)c1c(Cl)cc(Br)cc1Cl 234613693 VWBYBRZAVVAFFK-QMMMGPOBSA-N 516.966 3.011 50 10 KGGE C#CCOc1c(I)cc(I)cc1C=NNC(=O)c1cccnc1 1081088348 PPSUFYRJECRNRL-UHFFFAOYSA-N 531.091 3.067 50 10 KGGE CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NN=Cc2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)cc1 1084050639 QNPFDQPGPASYAV-UHFFFAOYSA-N 572.043 3.087 50 10 KGGE COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NN=Cc2sccc2C)cc1OC 1084190294 CKXXOLLOJQQKHP-UHFFFAOYSA-N 501.630 3.457 50 10 KGGE CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccc1OCC(=O)NN=Cc1ccc(N(CC)CC)cc1 1565518788 DIXFDAKVRLGJBZ-VWLOTQADSA-N 507.591 3.253 50 10 KGGE CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1csc(B(O)O)c1 2269557958 IHZGDUYKRAHKFS-XMMPIXPASA-N 506.433 3.340 50 10 KGGE Cc1ccc(NC(=O)CCC(=O)NNC(=S)NC(=O)COc2ccc(Br)c(C)c2)cc1C 12573592 LHOHEXWIOQNLAU-UHFFFAOYSA-N 521.437 3.194 50 10 KGGE COc1ccc(/C=N\NC(=O)c2cc(C(=O)N/N=C\c3ccc(OC)c(OC)c3)c(C)nc2C)cc1OC 33499443 LVKJFAHWTPFNSP-SYACUJGXSA-N 519.558 3.261 50 10 KGGE COc1ccc(/C(C)=N\NC(=O)CSc2nnc(-c3ccccc3Br)n2N)cc1OC 58989825 SZBBZDMCZYAACA-FMCGGJTJSA-N 505.398 3.071 50 10 KGGE C=CCn1c(CNc2ccc(Cl)cc2)nnc1S[C@H](C)C(=O)N/N=C/c1c(C)nn(CCO)c1C 59914331 ADINDGDWZVMGIS-FCLYZYNOSA-N 517.059 3.166 50 10 KGGE Cc1cc(Br)cc(Br)c1OCC(=O)NNC(=S)NC(=O)/C=C/c1ccco1 100081672 HJIYJVMEFHQOHQ-SNAWJCMRSA-N 517.199 3.227 50 10 KGGE COC(=O)C1=c2sc(=Cc3cc(Br)ccc3F)c(=O)n2C(N)=C(C#N)[C@H]1c1cc(Br)ccc1F 252670936 MCWJIBCGCCNHGN-GOSISDBHSA-N 609.246 3.314 50 10 KGGE CCOc1ccccc1N(CC(=O)NN=Cc1cc([N+](=O)[O-])ccc1N1CCOCC1)S(=O)(=O)c1ccc(C)cc1 1084628970 IMKHSDONMYNKKB-UHFFFAOYSA-N 581.651 3.484 50 10 KGGE C/C=C(\C)C(=O)O[C@@H]1CC[C@](O)(CCl)[C@]2(COC(C)=O)[C@H](OC(C)=O)C[C@H](C)[C@](C)(C[C@H](O)C3=CC(=O)OC3)[C@@H]12 1616184179 CWWDVANTGWQWKM-FJSTWXHFSA-N 585.090 3.006 50 10 KGGE Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)NNC(=O)C=Cc3ccc4c(c3)OCO4)cc2)cc1 2042445809 WDGAJLQTIUMTIG-UHFFFAOYSA-N 507.568 3.019 50 10 KGGE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCC[C@H](Br)[C@@H]1C(F)(F)F 2370249336 XKFVFJXJZANRRQ-LSDHHAIUSA-N 511.360 3.429 50 10 KGGE CCc1ccc(OCC(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2)c(Br)c1 100088059 IVSQRCSUDHNGQQ-UHFFFAOYSA-N 545.253 3.254 50 10 KGGE COc1cc(Br)c(C=NNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1OC 252596220 CHKJBEXDMDJNPG-KRWDZBQOSA-N 530.828 3.423 50 10 KGGE O=C=NC(=O)Oc1c(I)cc(I)cc1I 389434292 AWVDTFQTGRTMAJ-UHFFFAOYSA-N 540.820 3.335 50 10 KGGE O=S1(=O)C[C@H](OCc2c(Br)cccc2Br)[C@@H](I)C1 2318201231 AHJXUGVHZXBJSU-QWRGUYRKSA-N 509.985 3.329 50 10 KGGE COC(=O)[C@@H]1Nc2c(O)cc3c(c2C1=O)C[C@H](Cl)[C@@H](C)N3C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1 60183825 FUVBPRRZRLYXHG-JGMWFTNYSA-N 543.960 3.248 50 10 KGGE in-vitro CCOc1cc(C=NNC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(C)cc2)ccc1O 254492780 KVOQIKUSUZSPKT-UHFFFAOYSA-N 527.599 3.462 50 10 KGGE CCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)CNC(=O)c3cc(OC)c(OC)c(OC)c3)cc2OC)cc1 254877609 WWORDMMYLGOFKY-UHFFFAOYSA-N 565.579 3.219 50 10 KGGE CN1CCN(C(=O)c2cc(Br)ccc2I)C[C@H]1CBr 687598504 UJFFFGIVCTYERV-SNVBAGLBSA-N 501.988 3.205 50 10 KGGE CCOc1ccc(C(=O)NN=Cc2cc(I)c(OCC(=O)OC)c(OC)c2)cc1 1084519961 SQKLMAYVKICINZ-UHFFFAOYSA-N 512.300 3.014 50 10 KGGE CCOc1cc(C=NNC(=O)CCCNC(=O)c2cc(OC)c(OC)c(OC)c2)cc(Br)c1O 1772719706 OCLMGXKDWMOPLP-UHFFFAOYSA-N 538.395 3.240 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NC[C@]1(F)CC[C@H](CBr)CC1 2178589254 OZPUDYJLIKUOBZ-GKCIPKSASA-N 507.397 3.224 50 10 KGGE O=C(N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O)N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O 3027144 BQTNFZZJOMIURE-CKVFWYFXSA-N 546.088 3.106 50 10 KGGE C=CCNC(=O)C(=O)NN=Cc1ccc(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)o1 1084478614 YYKZSAXAAZPPEW-UHFFFAOYSA-N 514.991 3.076 50 10 KGGE O=C(NN=C1C(=O)N(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c2ccccc21)c1ccc(Cl)cc1 2297748558 RTBOJGDLHOQVOG-MJGOQNOKSA-N 501.974 3.059 50 10 KGGE CCOc1ccc([C@@H](O)CCC(=O)N/N=C\c2cc(Br)c(OCC(=O)O)c(OC)c2)cc1 58894151 JZDJVIGYYBIRFE-SSVUZXLWSA-N 509.353 3.284 50 10 KGGE COc1cccc(C=NNC(=O)c2c(-c3ccccc3)nnn2-c2nonc2N)c1OCc1ccccc1 254508643 UISZJQLJXCWAGU-UHFFFAOYSA-N 510.514 3.251 50 10 KGGE Nn1c(SCC(=O)NN=Cc2cc(Br)cc(Br)c2O)nnc1-c1ccccc1 1084018257 INWGDJJLTJUAHZ-UHFFFAOYSA-N 526.214 3.132 50 10 KGGE COC(=O)COc1cccc(C=NNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)c1 1084043655 WGLZHKMGSCJIRE-UHFFFAOYSA-N 515.975 3.237 50 10 KGGE Cc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2ccc(OCC(=O)N3CCOCC3)cc2)c2cccc(Cl)c2)cc1 1084564716 ISQMDKZWKXPDCR-UHFFFAOYSA-N 585.082 3.232 50 10 KGGE N#CSc1ccc(NC(=O)[C@H](CSCc2ccccc2)NC(=O)C[C@H]2CCS(=O)(=O)C2)cc1 1866586412 JRQAJUYGDFVUGL-NQIIRXRSSA-N 503.671 3.441 50 10 KGGE O=C(NN=Cc1cccc([N+](=O)[O-])c1)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@@H]21 2297638741 LODGWRLHSKDXBY-IUHILOBXSA-N 501.536 3.290 50 10 KGGE Cc1cc(Br)ccc1OCC(=O)NNC(=S)NC(=O)c1ccccc1I 100076961 AAYVQZIVPAIDQQ-UHFFFAOYSA-N 548.200 3.077 50 10 KGGE COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)NN=Cc2c(Cl)cccc2Cl)c(OC)c1 252640684 YWKLENQHKPYPQM-NRFANRHFSA-N 521.357 3.332 50 10 KGGE C[C@@H]1[C@H](OC(=O)CCC(=O)NCCc2ccc(O)c(O)c2)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@@]24OO3 254555813 LBQUZEGPLOWJBH-XLJPPZRGSA-N 519.591 3.288 50 10 KGGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CC2(CCC2)CC[C@H]1CBr 2164502562 QFQUCLQIFTVJQF-MGPUTAFESA-N 501.418 3.370 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCCCS(=O)(=O)N1CCC(I)CC1 2301105286 PIWXKYPIRAIZAV-UHFFFAOYSA-N 504.390 3.072 50 10 KGGE COc1ccc(/C=N/NC(=O)CCCSc2nnc(-c3ccccc3Br)n2N)c(OC)c1 58990032 NZGBVUDBSJHGRC-ZMOGYAJESA-N 519.425 3.461 50 10 KGGE N[C@@H](CCC(=O)N[C@@H](CSSC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)Nc1ccc2ccccc2c1)C(=O)Nc1ccc2ccccc2c1)C(=O)O 255970718 DZBNLMYXPGRVSQ-RLQUZOAZSA-N 748.884 3.305 50 10 KGGE C[S@](=O)C[C@H]([C@@H](NCc1ccccc1)C(=O)O)N(NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C 309930777 YZLZHLPSDIAMAW-WTFAQHRJSA-N 519.620 3.055 50 10 KGGE CC(=O)O[C@@H]1[C@@H](OC(C)=O)O[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H](OC(C)=O)[C@H]1OC(C)=O 616589864 PNWMRJFXDHQSLQ-CCSDVLNMSA-N 504.649 3.262 50 10 KGGE Cc1nc(I)c(I)n1C[C@@H](O)Cc1nc(CCl)cs1 2139707832 WCCQEMIKOJBORI-QMMMGPOBSA-N 523.565 3.200 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCN[C@@]1(C(=O)O)CN(C(=O)OC(C)(C)C)[C@@]2(CCOC2)C1 2378002972 OYOCUIFDVCBWLH-FCHUYYIVSA-N 521.702 3.105 50 10 KGGE CC(C)(C)OC(=O)NCCCCCC(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)C(=O)NCCSS(C)(=O)=O 97977367 JRPSAHPEXFGSLV-WPQKMFINSA-N 836.157 3.054 50 10 KGGE in-vitro CC(C)COC(=O)c1ccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C[C@H]([C@@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1 102162519 GYWXSICAJPQQMS-SMVSCOHQSA-N 556.251 3.216 50 10 KGGE CC[C@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1cc(B(O)O)cs1 2268647487 ZGBDTVSWURMDOH-SSOJOUAXSA-N 506.433 3.340 50 10 KGGE COCCNC(=O)C(C#N)=Cc1ccc(OC(=O)CCCCCN2C(=O)c3ccccc3C2=O)c(OC)c1 2314738427 PGKFXGCVGJXJSH-UHFFFAOYSA-N 519.554 3.127 50 10 KGGE Nc1nonc1-n1nnc(C(=O)NN=Cc2cccc(OCc3ccccc3)c2)c1-c1cccc([N+](=O)[O-])c1 254751608 YMJOEJWSAHXJOT-UHFFFAOYSA-N 525.485 3.151 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCCS(=O)(=O)NC[C@]1(CBr)C[C@@H]1C(F)(F)F 2192576183 NDRMCXYQQXSEQE-MAUKXSAKSA-N 511.360 3.336 50 10 KGGE COc1cccc(/C=N\NC(=O)c2cccc(Cl)c2NS(=O)(=O)c2cccs2)c1OCC(=O)O 675031404 JHVNXDSJFPZFME-KSEXSDGBSA-N 523.976 3.438 50 10 KGGE Cc1ccc(OCC(=O)NNC(=S)NC(=O)COc2ccc(C)cc2Br)c(Br)c1 100080487 DZDWWERAPUJVGU-UHFFFAOYSA-N 545.253 3.308 50 10 KGGE O=C(CCCC[C@H]1CCSS1)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21 2079490167 NTUJKFCBMVRCFR-AALWMKDKSA-N 634.931 3.489 50 10 KGGE COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)CCC(=O)Nc2ccc(Cl)cc2Cl)cc1OC 100083780 JQIYTGIGHOXKDV-XBXARRHUSA-N 525.414 3.465 50 10 KGGE C=C(CC(C)=O)OO[C@H]1[C@H](CO)O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](OOC(=C)CC(C)=O)[C@@H]1OOC(=C)CC(C)=O 1082654994 SDXQQSGAQPILPF-UIPNDDLNSA-N 595.554 3.120 50 10 KGGE COC(=O)COc1cccc(C=NNC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)c1 1083896615 TXKZFYNMAUVYRV-UHFFFAOYSA-N 509.584 3.201 50 10 KGGE CCOc1cc(C=NNC(=O)CN2CCOCC2)cc(Br)c1OCc1cccc([N+](=O)[O-])c1 1084108625 DQXKBVQUVKGFOT-UHFFFAOYSA-N 521.368 3.117 50 10 KGGE O=S(=O)(Nc1c(I)ncnc1I)c1ccc(CBr)cc1 2177527227 AJRDKEJZKLZHSH-UHFFFAOYSA-N 579.983 3.382 50 10 KGGE CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)c1cccc(B(O)O)c1 2285032436 VNYBHSSKXKJZRU-PPHZAIPVSA-N 500.404 3.497 50 10 KGGE O=C(CNS(=O)(=O)c1ccccc1)N/N=C/c1ccccc1OCc1ccc(Br)cc1 20530105 HHCCQKWTYQEMIR-ZVHZXABRSA-N 502.390 3.457 50 10 KGGE C=CCn1c(CNc2ccc(Cl)cc2)nnc1S[C@H](C)C(=O)NN=Cc1c(C)nn(CCO)c1C 1084167732 ADINDGDWZVMGIS-QGZVFWFLSA-N 517.059 3.166 50 10 KGGE COc1ccccc1C(=O)NN=C1CCCc2oc(C(=O)NNC(=O)c3ccc([N+](=O)[O-])cc3)c(C)c21 1772746534 XBYNYCRERCWFGL-UHFFFAOYSA-N 505.487 3.050 50 10 KGGE CCOc1ccc(CC(=O)NCCc2ccc(S(=O)(=O)NC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)cc1 1859005109 JMWRUPDGJOKIGC-UHFFFAOYSA-N 527.555 3.372 50 10 KGGE O=S(=O)(c1cc(CBr)oc1Br)N1C[C@H]2[C@@H](C1)OCCN2Cc1ccccc1 2179793568 VXUXOBRIMARCSF-JKSUJKDBSA-N 520.243 3.211 50 10 KGGE COc1cc([C@H]2C(C#N)=C(N)Oc3cc(C)n(CCc4c[nH]cn4)c(=O)c32)cc(Br)c1OC 18201161 CPSBKFDRDIETAH-IBGZPJMESA-N 512.364 3.120 50 10 KGGE COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CCCNC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1OC 100869908 HMTNNWZHGREDTQ-STBIYBPSSA-N 534.525 3.492 50 10 KGGE COc1cc(/C=C(/C#N)C(=O)NCc2ccco2)ccc1OC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 206490056 XWKXSWIKVWCHGR-ATVHPVEESA-N 544.476 3.011 50 10 KGGE CCOc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2COc2ccc(F)cc2)ccc1OC(=O)c1cccc(OC)c1 254468245 XDRJDBTZPRNYEV-UHFFFAOYSA-N 616.566 3.341 50 10 KGGE COc1ccc(NC(=O)C(=O)NN=Cc2ccc(OCC(=O)N[C@@H](C)c3ccccc3)cc2)c(OC)c1 1084054273 OWFXQFXANJVOBA-SFHVURJKSA-N 504.543 3.049 50 10 KGGE CN(C[C@@H]1C[C@@H]1Br)C(=O)c1cc(I)cc(I)c1O 2076221253 UVVQWWSNBSDHNH-RCOVLWMOSA-N 535.945 3.457 50 10 KGGE COc1ccc(C(=O)NN=C[C@]23CC[C@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@H](C4=CC(=O)OC4)CC[C@]23O)cc1 2297642601 URYMLBRCBBBXTC-AHIGHPNSSA-N 552.668 3.124 50 10 KGGE O=C(c1ccc(I)c(Br)c1)N1C[C@@H](Br)[C@H]2COC[C@H]21 2329202558 RTJUPKMZFWKAJP-HLUHBDAQSA-N 500.956 3.288 50 10 KGGE COc1cc(C(=O)NNC(=S)NC(=O)c2ccc(OC(C)C)c(Br)c2)cc(OC)c1OC 100199338 BDENOFMKUQFZDY-UHFFFAOYSA-N 526.409 3.211 50 10 KGGE O[C@@H](CCl)COc1c(I)cc(I)cc1I 163104311 KINVGWPVCMHSHF-LURJTMIESA-N 564.326 3.479 50 10 KGGE Cc1cc(Br)ccc1OCC(=O)NNC(=S)NC(=O)COc1ccc(Br)cc1C 100082378 DMGCDAVCCQEASG-UHFFFAOYSA-N 545.253 3.308 50 10 KGGE C[C@H](c1ccccc1)n1c(NN=C2C(=O)N(CCBr)c3ccccc32)nc2c1c(O)nc(=O)n2C 254738205 MOCCNCJAFDNWIV-CQSZACIVSA-N 536.390 3.003 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCN[C@@]1(C(=O)O)CO[C@]2(CCN(C(=O)OC(C)(C)C)C2)C1 2378000347 CDMYWMHFUYRPJH-FGZHOGPDSA-N 521.702 3.105 50 10 KGGE COc1cc([C@H]2[C@H]3CN(C(=O)OCc4ccccc4)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc2c1OCO2 2118191 NEVQIXZWCJANKD-URXFXBBRSA-N 509.522 3.486 50 10 KGGE Cc1cc(Br)ccc1OCC(=O)NNC(=S)NC(=O)COc1ccc(Cl)cc1C 12503459 YJRNENBJWDBVPG-UHFFFAOYSA-N 500.802 3.199 50 10 KGGE N#C/C(=C/c1c(N2CCN(Cc3ccccc3)CC2)nc2ccccn2c1=O)C(=O)NCCc1ccccc1 33759543 INCHGAACTFZAOB-QLYXXIJNSA-N 518.621 3.283 50 10 KGGE Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/Nc1nnc(S[C@H](C)C(=O)NNC(=O)C2CCC2)[nH]1 253578759 YSUNPXYMXVNEJI-AXNZHVIBSA-N 550.693 3.163 50 10 KGGE C[C@H](CCCCCI)NS(=O)(=O)C[C@](C)(F)CN1C(=O)c2ccccc2C1=O 2054154617 LKDZKWMOZXQGQW-AUUYWEPGSA-N 524.396 3.314 50 10 KGGE O=C(c1ccc(Br)cc1I)N1CCN2C[C@H](Br)C[C@@H]2C1 2207273968 YJYLUKOECUYTPP-GHMZBOCLSA-N 513.999 3.347 50 10 KGGE C=CC[C@]1(CBr)CCCN(S(=O)(=O)C[C@@](C)(F)CN2C(=O)c3ccccc3C2=O)C1 2287851782 DQIYZLQAIAHEEU-LEWJYISDSA-N 501.418 3.394 50 10 KGGE Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C\C(=O)NNC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3 96601809 CBDNIMRWJFHIFN-KHPPLWFESA-N 506.925 3.104 50 10 KGGE CCC(=O)NC(=O)/C(C#N)=C\Nc1ccc(-c2ccc(N/C=C(/C#N)C(=O)NC(=O)CC)cc2OC)c(OC)c1 103840412 NIMTYVYVIXSOPC-IQRFGFHNSA-N 544.568 3.115 50 10 KGGE COc1cc(/C=N/NC(=O)CCCSc2nnc(-c3ccc(Br)cc3)n2N)c([N+](=O)[O-])cc1O 104769616 YMSOTMBVFMPBPU-FOKLQQMPSA-N 550.395 3.066 50 10 KGGE CC(C)(C)OC(=O)N1CC(N(OCc2ccccc2)S(=O)(=O)N2CCC(Br)CC2)C1 1982827296 WLEHXJOHMWKZDD-UHFFFAOYSA-N 504.447 3.144 50 10 KGGE COc1cc2[nH]c(C(=O)O)c(C=NNC(=O)COc3ccc(C(=O)NC4CCCCC4)cc3)c2cc1OC 2321697711 MTGVAXYPJZLISD-UHFFFAOYSA-N 522.558 3.475 50 10 KGGE COc1ccccc1[C@H]1OC(=N)C(=NNC(=O)c2cccc([N+](=O)[O-])c2)C1=NNC(=O)c1cccc([N+](=O)[O-])c1 254441387 QNENGKGCIABDFE-JOCHJYFZSA-N 545.468 3.132 50 10 KGGE COc1cc(C=NNC(=O)CCCNC(=O)c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 1772719665 KBHDLPNFKYFSPW-UHFFFAOYSA-N 549.496 3.391 50 10 KGGE CCOc1cc([C@@H]2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccn2)ccc1OCC(=O)N(CC)CC 1865707554 ZJWKSLGYFPWQSI-RUZDIDTESA-N 502.575 3.440 50 10 KGGE CCCC[C@@H](NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccc(SC#N)cc1 1866907961 CAIVEQJKXVTJMV-AZGAKELHSA-N 569.753 3.496 50 10 KGGE O=C(NC1CC(Br)C1)c1cc(I)cc(I)c1O 2011819911 NJPMBDDJBWIDAK-UHFFFAOYSA-N 521.918 3.257 50 10 KGGE O=C(CNC(=O)c1ccc2c(c1)OCO2)NN=Cc1cc(Br)ccc1OC(=O)C=Cc1ccco1 2295872359 KUGXWHGJQWCJMN-UHFFFAOYSA-N 540.326 3.270 50 10 KGGE C[C@H](CCCC(=O)NN)Oc1c(I)cc(Cl)cc1I 2340374703 APMJLPQYXYPKPQ-SSDOTTSWSA-N 508.525 3.477 50 10 KGGE Cc1ccc(O[C@H](C)C(=O)NNC(=O)C2CCC(C(=O)NNC(=O)[C@@H](C)Oc3ccc(C)c(C)c3)CC2)cc1C 100273070 YOLNCFHGDAOWKA-SSPWFOHLSA-N 552.672 3.256 50 10 KGGE CCOc1cc(C=NNC(=O)CN2CCOCC2)cc(I)c1OCc1cccc(F)c1 1084363524 LBMHKYRDMYDZEY-UHFFFAOYSA-N 541.361 3.190 50 10 KGGE O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NN=Cc1ccc(C(=O)O)cc1 1084564705 CZGDOVQSZILSQS-UHFFFAOYSA-N 530.400 3.489 50 10 KGGE Cc1nc(C(=O)NCCSSCCNC(=O)OC(C)(C)C)c(B2OC(C)(C)C(C)(C)O2)s1 2267480238 WYOJVWMQAHBTDX-UHFFFAOYSA-N 503.521 3.387 50 10 KGGE Cc1cc(B(O)O)c(CN(C)C(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)s1 2268612808 LVEGHEGOEMZSMQ-VWLOTQADSA-N 506.433 3.258 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=NNC(=O)c3cc(I)ccc3O)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 2297642485 JSIFUSBSWAZLLJ-HWAWHHLPSA-N 664.537 3.425 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCN[C@@]1(C(=O)O)[C@@H](NC(=O)OC(C)(C)C)COC1(C)C 2349648604 AFQLIHFGUWJMPE-LHSJRXKWSA-N 509.691 3.008 50 10 KGGE CC[C@@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCc2scc(B(O)O)c2C1 2361635485 MYQDAQHJPKVFMX-WGDIFIGCSA-N 518.444 3.266 50 10 KGGE O=C(NC1(C(=O)Nc2ccc(C(F)(F)F)c(B(O)O)c2)CC1)OCC1c2ccccc2-c2ccccc21 2370117876 UFLQIEVYQSPLEP-UHFFFAOYSA-N 510.277 3.395 50 10 KGGE O=C(N/N=C(/c1ccccc1)[C@@H](O)c1ccccc1)C(=O)N/N=C(/c1ccccc1)[C@H](O)c1ccccc1 33908587 XNVGDBHZVAAMLO-ZROIEVJESA-N 506.562 3.495 50 10 KGGE C=CCn1c(CNc2cccc3ccccc23)nnc1SCC(=O)N/N=C/c1cnn(CCOC)c1 59913927 CYMSCRXVJWWWLQ-MZJWZYIUSA-N 504.620 3.315 50 10 KGGE COc1ccc(C(=O)NNC(=O)COc2ccc(Br)cc2C)cc1I 100059079 PHYZUQBLUAXSGH-UHFFFAOYSA-N 519.133 3.211 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccco2)oc2c1/C(=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC2 101615093 IUQNBKLVSAZRNX-OXUBWTJQSA-N 512.338 3.245 50 10 KGGE COc1ccc([C@@H](C)NC(=O)/C(C#N)=C\Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1OC 217172498 VFFXWGZTRXMSQK-BJYOTHFNSA-N 535.022 3.075 50 10 KGGE Cc1cc(CNC(=O)[C@@H](CC(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)ccc1B(O)O 2289459314 HFMLOCHTQQGVBE-HHHXNRCGSA-N 500.404 3.244 50 10 KGGE O=C(NN=Cc1cc(I)cc(I)c1O)c1ccc(O)cc1 2297709043 ZXSNDMANRIXIKJ-UHFFFAOYSA-N 508.053 3.071 50 10 KGGE COC(=O)COc1ccc(C=NNC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1 1084622502 SOLZFOJXVLCXLJ-UHFFFAOYSA-N 509.584 3.201 50 10 KGGE COc1cc([C@@H]2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccc(C)cc2)ccc1OCCN1CCOCC1 1865687672 XOVACWMCODMULW-AREMUKBSSA-N 501.587 3.427 50 10 KGGE CCCC[C@@H](NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1ccc(SC#N)cc1 1866655801 NWLDYRGJTGBYBY-FGZHOGPDSA-N 549.696 3.148 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCCS(=O)(=O)NCC(F)(F)C(F)(F)CBr 2336540986 IGZYPDZXTQHYOJ-UHFFFAOYSA-N 503.312 3.038 50 10 KGGE COc1ccc(OCC(=O)N/N=C/c2ccc(N3CCN(Cc4ccccc4)CC3)c([N+](=O)[O-])c2)cc1 59500166 SLSWXICFQMQMLJ-MTDXEUNCSA-N 503.559 3.455 50 10 KGGE Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/Nc1nnc(S[C@@H](C)C(=O)NNC(=O)C(C)C)[nH]1 253564858 HAAWHBHOUYJUGK-CMPFEXHJSA-N 538.682 3.019 50 10 KGGE CCCn1nc(C(F)(F)F)c2c1OC(N)=C(C#N)[C@@H]2c1ccc(OCCN2CCOCC2)c(OC)c1 1865687616 WBKPGROQKMNKOT-IBGZPJMESA-N 507.513 3.250 50 10 KGGE CCOC(=O)[C@H]1CCCN(c2nc3c(C)cccn3c(=O)c2C=C(C#N)S(=O)(=O)c2ccccc2)C1 2296546160 QPDHQTHFBIELFX-IBGZPJMESA-N 506.584 3.121 50 10 KGGE CC(C)(C)OC(=O)NCC[C@@H]1CCN(S(=O)(=O)CI)[C@H](C(F)(F)F)C1 2315814829 DEEQPDUTHHRBOZ-MNOVXSKESA-N 500.321 3.266 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CC[C@H](Br)C[C@H]1C(F)(F)F 2361448724 IMIWEZPSYWEASR-YLVFBTJISA-N 515.323 3.131 50 10 KGGE COc1ccc(C(=O)Nc2ccccc2C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)NNC(=O)c2ccc(OC)c(OC)c2)cc1 6924834 MEBMOHNTPCMYGX-HHHXNRCGSA-N 612.639 3.473 50 10 KGGE O=C(COc1ccc(Br)cc1Cl)NC(=S)NNC(=O)c1ccccc1I 100087121 GJCQWUINXFVXTJ-UHFFFAOYSA-N 568.618 3.422 50 10 KGGE CCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)CNC(=O)c3ccc(OC)c(OC)c3)cc2OC)cc1 254841083 KINRECUFYAGVBK-UHFFFAOYSA-N 535.553 3.210 50 10 KGGE [N-]=[N+]=N[C@]1(CI)O[C@H](n2ccc(O)nc2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 256003284 TYFCRBNYVYTFCX-GKAYAJSDSA-N 603.329 3.371 50 10 KGGE COc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2cccc(OC)c2OC)Cc2ccccc2)cc1OC 1084209012 CHIJWZMOMQSROL-UHFFFAOYSA-N 527.599 3.062 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccccc2)oc2c1C(=NNC(=O)c1cncc(Br)c1)CCC2 1772747207 LYQPVTOWLPFUOS-UHFFFAOYSA-N 510.348 3.291 50 10 KGGE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NC[C@]1(CBr)C[C@@H]1C(F)(F)F 2192576314 OGMWKKGMHTYLSN-KBXCAEBGSA-N 511.360 3.192 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCNC(=O)c1ncc(B2OC(C)(C)C(C)(C)O2)cc1F 2282052229 ZLGAWAOCNQUSDG-UHFFFAOYSA-N 501.455 3.156 50 10 KGGE COCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(OCC(C)C)cc2)cc1Br 14662154 QHNLWJCMWHDONN-UHFFFAOYSA-N 524.437 3.458 50 10 KGGE COC(=O)c1cc(Nc2ncnc(NNC(=O)COc3ccc(Cl)cc3Cl)c2N)cc(C(=O)OC)c1 101508276 RHTUAZPGTXSHFW-UHFFFAOYSA-N 535.344 3.205 50 10 KGGE COc1cc(OC)cc(C(=O)NN=Cc2cc(I)cc(I)c2O)c1 1084057860 YRTCUKARDRXOBU-UHFFFAOYSA-N 552.106 3.383 50 10 KGGE O=C(CNS(=O)(=O)c1ccccc1)NN=Cc1cc(OCc2ccccc2)ccc1Br 1084228223 NDJNTDAQACZJET-UHFFFAOYSA-N 502.390 3.457 50 10 KGGE COc1ccccc1C(=O)NN=C1CCCc2oc(C(=O)NNC(=O)c3ccccc3[N+](=O)[O-])c(C)c21 1772746004 NRGKOAWEPAZBRQ-UHFFFAOYSA-N 505.487 3.050 50 10 KGGE CCOc1ccc(C=CC(=O)NNC(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)cc1OC 2325890545 YLOYESXBFJUTPV-UHFFFAOYSA-N 504.568 3.393 50 10 KGGE O=C(CCCCCNC(=O)c1ccccc1Br)N/N=C1/C(=O)Nc2ccc([N+](=O)[O-])cc21 27520787 IBGUKFGAKULXSZ-UHFFFAOYSA-N 502.325 3.120 50 10 KGGE Cc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc3ccccc3c2)cc1I 100083444 AFSQDXQIJPDZQG-UHFFFAOYSA-N 519.364 3.467 50 10 KGGE CC[C@H](C)Oc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(OC)c(I)c2)cc1 100251898 WMYHLGYMEMGUMI-LBPRGKRZSA-N 527.384 3.426 50 10 KGGE N#C/C(=C\c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCCCCC2)c1)C(=O)N[C@@H]1CCS(=O)(=O)C1 110559110 BDJFXZADDQDXDT-LBKCIFGTSA-N 593.731 3.314 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/NC(=O)c3ccccc3F)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 253530994 VOLDYLFKUZIQBG-NAFUUBHJSA-N 540.632 3.254 50 10 KGGE biogenic Cc1ccccc1C(=O)NN=C[C@]12CC[C@@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O 254316641 JTBXPVNOEVMCSX-ZUJYBOOKSA-N 536.669 3.424 50 10 KGGE CC[C@H](C)[C@H](NC(=O)CCCNC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@H]([C@@H]1C)[C@@]24OO3)C(=O)O 504347743 MKLSGYFZQOELAG-FYVMFYDZSA-N 582.691 3.030 50 10 KGGE biogenic CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](C)c1cccc(B(O)O)c1 2285032440 VNYBHSSKXKJZRU-WINIVTDRSA-N 500.404 3.497 50 10 KGGE CCN(CC)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2N)c(O)c1 58991833 DJLDEEWRFWXHKE-WYMPLXKRSA-N 518.441 3.216 50 10 KGGE COc1ccc(C(=O)NNC(=O)COc2ccc(C)cc2Br)cc1I 100052220 NFJVGJYYJRUDLV-UHFFFAOYSA-N 519.133 3.211 50 10 KGGE COc1ccc([C@H](C)NC(=O)/C(C#N)=C\Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 217178886 NIOISSUONMKZKI-UKJPIOLTSA-N 504.996 3.066 50 10 KGGE COc1cc(C=NNC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)c([N+](=O)[O-])cc1O 1084101152 RLGVUXJWHKHTCZ-UHFFFAOYSA-N 505.516 3.194 50 10 KGGE O=C(COc1ccc(C=NNC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1)NCc1ccco1 1084489536 UXWIRHDMAISZOW-UHFFFAOYSA-N 591.602 3.229 50 10 KGGE CC[C@](C)(NC(=O)CCS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)Nc1ccc(SC#N)cc1 1866809274 LVILFPOUYLYBOO-QHCPKHFHSA-N 502.618 3.306 50 10 KGGE O=C(COc1ccc(Br)cc1Br)NNC(=S)NC(=O)COc1ccc(Br)cc1 100081197 GVDFPYXQRJYWLA-UHFFFAOYSA-N 596.095 3.454 50 10 KGGE CCOc1cc(/C=N/NC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC(=O)c1ccc(OC)c(OC)c1 100869730 MCGSFRLUYHCFLT-KPGMTVGESA-N 595.605 3.228 50 10 KGGE CCc1nc2ccccc2n1CC(=O)NNC(=O)/C=C\c1cc(OC)c(OC)c(S(=O)(=O)N2CCc3ccccc32)c1 102992354 CFCPQPSCBPSHLH-YPKPFQOOSA-N 589.674 3.228 50 10 KGGE COc1ccc(C=NNC(=O)c2ccccc2NC(=O)c2ccc(OC)c(OC)c2)cc1Cn1cnc([N+](=O)[O-])n1 254395142 LMSUPBSPSFMIKA-UHFFFAOYSA-N 559.539 3.277 50 10 KGGE C[C@@H](Oc1c(F)cccc1/C=N\NC(=O)c1cc(F)ccc1NS(=O)(=O)c1cccs1)C(=O)O 675030363 MINLTZQSCMFMAM-SKBUGYKVSA-N 509.512 3.443 50 10 KGGE COCc1c(Br)c(C)n(CC(=O)NN=Cc2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)c(=O)c1C#N 1083994108 JXZFFNVWBHHIHP-UHFFFAOYSA-N 555.389 3.403 50 10 KGGE O=C(CNS(=O)(=O)c1ccccc1)NN=Cc1ccccc1OCc1ccc(Br)cc1 1084475744 HHCCQKWTYQEMIR-UHFFFAOYSA-N 502.390 3.457 50 10 KGGE O=C(CCCNC(=O)c1ccccc1Br)NN=Cc1ccc(I)o1 1772719727 QGWQCRDZZOPOIR-UHFFFAOYSA-N 504.122 3.307 50 10 KGGE Cc1ccc(C(=O)NC(=S)NNC(=O)c2ccccc2I)cc1Br 100081714 KLRNOUMTMUTHRG-UHFFFAOYSA-N 518.174 3.311 50 10 KGGE Cc1ccc(S(=O)(=O)N(NC2=NS(=O)(=O)c3ccccc32)C(=O)c2ccccc2Br)cc1 105650195 NYVGNYIFGISSAS-UHFFFAOYSA-N 534.413 3.242 50 10 KGGE Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N/N=C/[C@]34CC[C@@H](O)C[C@]3(O)CC[C@@H]3[C@@H]4CC[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@]34O)C2)cc1 253530949 KLYYCWJVKBHYCS-AUMSRRKASA-N 683.868 3.211 50 10 KGGE biogenic N#CC(=CNc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 2325215603 IOCIGZFLYNZCMK-UHFFFAOYSA-N 526.358 3.381 50 10 KGGE COc1ccccc1OCC(=O)NCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(SC#N)cc2)cc1 1858671771 ZKMIRSRIPXHCCE-UHFFFAOYSA-N 526.596 3.474 50 10 KGGE CN(C)CCN(CCBr)C(=O)c1cc(I)ccc1Br 2099354896 DIPSCYKSGCYDNO-UHFFFAOYSA-N 504.004 3.452 50 10 KGGE CCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)cc1 100318666 YMYIQPPYSGPGPW-IBGZPJMESA-N 500.621 3.313 50 10 KGGE CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1ccccc1B(O)O 2285036553 SCPREJZRINZMSC-HHHXNRCGSA-N 500.404 3.278 50 10 KGGE Cc1c(NC(=O)C(C#N)=Cc2c(N3CCCCCC3)nc3ccccn3c2=O)c(=O)n(-c2ccccc2)n1C 2296848558 FCFJODRCPRBHNY-UHFFFAOYSA-N 523.597 3.418 50 10 KGGE O=C(C=Cc1ccc([N+](=O)[O-])cc1)NC(=S)NNC(=O)COc1ccc(Cl)cc1Br 2313861693 DGNFJGFFMJTKGO-UHFFFAOYSA-N 513.757 3.125 50 10 KGGE CSCCOC(=O)COc1ccc(C=NNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1 254822666 GTQRONFGEQWCJQ-UHFFFAOYSA-N 586.648 3.225 50 10 KGGE Cc1ccc(C(C)C)c(Oc2nc3ccccn3c(=O)c2C=C(C#N)C(=O)N[C@@H]2CCS(=O)(=O)C2)c1 2314436796 GNGYYUNPXPHOKF-LJQANCHMSA-N 506.584 3.129 50 10 KGGE Cc1nc2c3ccccc3nc(NNC(=O)CCC(=O)N3CCN(c4cc(Cl)ccc4C)CC3)n2n1 8599067 DJFZKZSOMMIQLN-UHFFFAOYSA-N 506.998 3.120 50 10 KGGE O=C(CSc1n[nH]c(N/N=C/c2ccccc2OCc2ccccc2)n1)NNC(=O)c1ccccc1 59819329 KJHRENVIORJACC-CVKSISIWSA-N 501.572 3.383 50 10 KGGE COCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(OC)c(Br)c2)cc1Br 100201863 RUZNCIGRTMSOCR-UHFFFAOYSA-N 561.252 3.195 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=NNC(=O)c3ccccc3F)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 254529072 VOLDYLFKUZIQBG-LHNWZJCKSA-N 540.632 3.254 50 10 KGGE CCOC(=O)C1CCN(c2nc3c(C)cccn3c(=O)c2C=C(C#N)S(=O)(=O)c2ccc(C)cc2)CC1 2296545463 SNMTZPKQXMYKMA-UHFFFAOYSA-N 520.611 3.429 50 10 KGGE Cc1ccccc1C(=O)NNC(=S)NC(=O)COc1ccc(Br)cc1Br 12571360 AVLVKBKTUILOLV-UHFFFAOYSA-N 501.200 3.235 50 10 KGGE C/C(=N/NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 59436974 KRPOBHVEAMUNHC-ROTLSHHCSA-N 505.902 3.436 50 10 KGGE COc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2-c2ccccc2)ccc1OCc1ccccc1 254819577 VJZURPHAHGVFTJ-UHFFFAOYSA-N 510.514 3.251 50 10 KGGE COC(=O)[C@H](c1cccc(Cl)c1)N1CC[C@H](SSCC[C@@H](NC(C)=O)C(=O)O)/C(=C/C(=O)O)C1 504510926 QSUYEXUNTZSJQT-XTRBTJPHSA-N 531.052 3.000 50 10 KGGE in-vitro COc1cc(C=NNC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc(Br)c1OC 1084294056 OLLMXQPIXLPIBG-UHFFFAOYSA-N 538.342 3.401 50 10 KGGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N(CCBr)Cc1cccs1 2114666557 XKAOLVUWALTFPF-LJQANCHMSA-N 503.415 3.299 50 10 KGGE COc1ccnc(-n2cnc(I)c2I)c1CBr 2247486507 WASONYFRQDCGMJ-UHFFFAOYSA-N 519.906 3.380 50 10 KGGE C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3/C=C(/C#N)C(=O)N[C@H]3CCS(=O)(=O)C3)c2)C1 256024880 JCZCLOGTNJZXAR-OJHWHMOOSA-N 607.758 3.416 50 10 KGGE CN1CCN(C(=O)c2cc(Br)ccc2I)[C@@H](CBr)C1 699478812 NTPYKKGBMBTUIZ-JTQLQIEISA-N 501.988 3.205 50 10 KGGE Cc1cc(Br)cc(Br)c1OCC(=O)NNC(=S)NC(=O)c1cccs1 12502354 VBEXDDUSWJXJBL-UHFFFAOYSA-N 507.229 3.296 50 10 KGGE O=C(COc1ccc(-c2ccccc2)cc1Br)NNC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1 13629844 HQVNQPYCAKMDDG-GOSISDBHSA-N 512.360 3.284 50 10 KGGE O=C(CCC(=O)NNC(=S)NC(=O)COc1ccc2ccccc2c1Br)NCc1ccccc1 100079241 VFBLBEVONOIFKJ-UHFFFAOYSA-N 543.443 3.100 50 10 KGGE O=C(NNC(=O)c1cc2cc(Br)cc(Br)c2oc1=O)c1ccc([N+](=O)[O-])cc1 101057061 KGCLIOICAHUQBE-UHFFFAOYSA-N 511.082 3.301 50 10 KGGE Cc1ccc(OCC(=O)NNC(=O)C2CCC(C(=O)NNC(=O)COc3ccc(C)cc3Br)CC2)c(Br)c1 150392054 DHCSTJYFRWKNRQ-UHFFFAOYSA-N 654.356 3.387 50 10 KGGE COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)c(OC)c1 252595886 CFCIJZLANYSSHD-RNGAXEBCSA-N 518.482 3.262 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=NNC(=O)Cc3ccc(F)cc3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 254739770 ZVUGNPRMQLKNSZ-JIRROFRZSA-N 554.659 3.183 50 10 KGGE CCOc1cc(C=NNC(=O)CNC(=O)c2ccccc2)ccc1OC(=O)c1ccc(OC)c(OC)c1 1772720100 FOMSXJVDFWNXCW-UHFFFAOYSA-N 505.527 3.202 50 10 KGGE O=C(C=Cc1cccc([N+](=O)[O-])c1)NC(=S)NNC(=O)COc1ccc(Cl)cc1Br 2313860595 DIZVRURTZXXXAZ-UHFFFAOYSA-N 513.757 3.125 50 10 KGGE CC(C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1sc(Cl)cc1B(O)O 2320677953 JPRXJYLELMRQRT-HSZRJFAPSA-N 512.824 3.261 50 10 KGGE COc1ccc(C(=O)N/N=C2/C(=O)Nc3ccc(C)c(Br)c32)cc1I 100041367 JZWSTOKLFNEICK-UHFFFAOYSA-N 514.117 3.457 50 10 KGGE O=C(N[C@@H](C(=O)NN=Cc1ccccc1Br)c1n[nH]c(=O)c2ccccc12)c1ccccc1 254531799 AKFZKSHAGMRBOQ-OAQYLSRUSA-N 504.344 3.307 50 10 KGGE COc1cc(C=NNC(=O)CCC(=O)Nc2ccc(I)cc2C)c(O)c([N+](=O)[O-])c1 1084158508 GJOJLSAIKBAUFJ-UHFFFAOYSA-N 526.287 3.091 50 10 KGGE COc1ccc(NC(=O)C(=O)NN=Cc2ccc(OCC(=O)Nc3ccccc3OC)cc2)cc1Cl 1084210041 PNUKINVVQWZQMR-UHFFFAOYSA-N 510.934 3.464 50 10 KGGE CSCC[C@H](NC(=O)c1ccc2c(c1)C(=O)N(CCCN(C)C)C2=O)C(=O)Nc1ccc(SC#N)cc1 1866610371 RZCYLIZKENVDAB-QFIPXVFZSA-N 539.683 3.298 50 10 KGGE Cc1cc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)Nc2ccc(SC#N)cc2)cc(S(N)(=O)=O)c1 1867238504 ZSQJMWTUMWKEGU-QFIPXVFZSA-N 512.588 3.335 50 10 KGGE C=CCC1(CBr)CCN(S(=O)(=O)C[C@](C)(F)CN2C(=O)c3ccccc3C2=O)CC1 2287842468 PAPNURAEIMRWER-HXUWFJFHSA-N 501.418 3.394 50 10 KGGE COc1cnc(-c2csc(C(=O)NCCO)n2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(C#N)c4ccccc4)CC3)c12 2297719466 ZVQKONGCGRQCEO-UHFFFAOYSA-N 570.631 3.200 50 10 KGGE CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCc2scc(B(O)O)c2C1 2361635477 MYQDAQHJPKVFMX-QLXKLKPCSA-N 518.444 3.266 50 10 KGGE CCCCN1C(=O)/C(=N\NC(=O)CCC(=O)N/N=C2/C(=O)N(CCCC)c3ccc(OC)cc32)c2cc(OC)ccc21 100870187 AKJXYYNLLYMJBB-DENOHBPFSA-N 576.654 3.118 50 10 KGGE COc1ccc(OCC(=O)NN=Cc2cc(Cl)cc(C=NNC(=O)COc3ccc(OC)cc3)c2O)cc1 725396080 FSSUECIMSYHWLV-UHFFFAOYSA-N 540.960 3.121 50 10 KGGE COc1cc(C=C(C#N)C(=O)N2CCOCC2)ccc1OC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 2314795643 CPCXDEGQNULHAH-SANMLTNESA-N 565.582 3.274 50 10 KGGE Cc1cc(Br)ccc1OCC(=O)NC(=S)NNC(=O)COc1cccc2ccccc12 13976330 DXPIPEBZYJTBLZ-UHFFFAOYSA-N 502.390 3.390 50 10 KGGE NNC(=O)c1ccc(COc2c(I)cc(I)cc2I)o1 154935792 WILRRAPZNGFUCS-UHFFFAOYSA-N 609.927 3.276 50 10 KGGE CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OCC(=O)NN=Cc1ccc(C(F)(F)F)cc1 254315755 CHPOCZCBTSRUBL-JOCHJYFZSA-N 534.491 3.434 50 10 KGGE CC[C@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)[C@H](C)c1nscc1B(O)O 2283966347 WGVGHUUUQQBACD-OBWXTZQISA-N 521.448 3.296 50 10 KGGE CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)[C@H](C)c1nscc1B(O)O 2285017095 KHSQMSCGFRXWEM-OSPHWJPCSA-N 521.448 3.296 50 10 KGGE N#CC(=Cc1c(N2CCN(c3ccccc3)CC2)nc2ccccn2c1=O)C(=O)NCCc1ccccc1 2297462561 BFSKSTWIXCRZHW-UHFFFAOYSA-N 504.594 3.287 50 10 KGGE CCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(OC)c(I)c2)cc1 14031251 JVXPMBCPLHSKKN-UHFFFAOYSA-N 513.357 3.038 50 10 KGGE CCOc1cc([C@H]2[C@@H]3CN(C(=O)OC(C)(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OCCN1CCOCC1 110054876 QRFNUAULCZTWRZ-SQHAQQRYSA-N 574.682 3.457 50 10 KGGE COCc1c(Br)c(C)n(CC(=O)NN=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)c1C#N 254857547 DGUNRZZVSPCFCU-UHFFFAOYSA-N 528.319 3.256 50 10 KGGE COC(=O)COc1ccc(C=NNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)cc1 1083918950 WEGQPWLXHFQJKQ-UHFFFAOYSA-N 574.453 3.342 50 10 KGGE CN(C)CCN(CCBr)C(=O)c1cc(Br)ccc1I 2099356492 ZYLCFOYXNYVACO-UHFFFAOYSA-N 504.004 3.452 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@H]2CCCC[C@@]2(CBr)C1 2239158019 PVQTYTVSPUEMQI-GQWLDOHISA-N 501.418 3.228 50 10 KGGE COC(=O)C1=c2sc(=Cc3cc(Br)ccc3F)c(=O)n2C(N)=C(C#N)[C@@H]1c1cc(Br)ccc1F 252670937 MCWJIBCGCCNHGN-SFHVURJKSA-N 609.246 3.314 50 10 KGGE O=C(NN=Cc1ccc(Cl)c(Cl)c1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 1084491151 WLVFOWJQGVZUGO-QHCPKHFHSA-N 581.503 3.208 50 10 KGGE CC(=O)Oc1ccc(C[C@@H](NC(=O)c2cc(C)cc(S(N)(=O)=O)c2)C(=O)Nc2ccc(SC#N)cc2)cc1 1867234518 FPPUTWSEDPCLKT-XMMPIXPASA-N 552.634 3.121 50 10 KGGE COc1ccc2c(c1)c(/C=N/NC(=O)COc1ccc(C(=O)NCc3ccccc3)cc1)c(C(=O)O)n2C 1873496503 WKCAFUVDQXKXMT-OKCVXOCRSA-N 514.538 3.344 50 10 KGGE CN(C)[C@H]1CN(C(=O)c2cc(I)ccc2Br)C[C@H]1Br 2089917676 BRBGSBMZKZRJEI-NEPJUHHUSA-N 501.988 3.203 50 10 KGGE ICCCCn1cnc(I)c1I 2241513880 JACNELCHLAQUOK-UHFFFAOYSA-N 501.875 3.308 50 10 KGGE CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1nc(B(O)O)ccc1Cl 2269557153 DDLGGGNRYBNJAX-JOCHJYFZSA-N 507.783 3.307 50 10 KGGE CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(Cl)c(B(O)O)n1 2269559583 WLLQDPSZMJJHBY-JOCHJYFZSA-N 507.783 3.307 50 10 KGGE Cc1cccn2c(=O)c(C=C(C#N)C(=O)N[C@H]3CCS(=O)(=O)C3)c(Oc3ccc(C(C)(C)C)cc3)nc12 2296720837 ABTPVSFLQYDKIJ-FQEVSTJZSA-N 520.611 3.303 50 10 KGGE O=S1(=O)C[C@@H](I)[C@H](OCc2cc(I)ccc2Br)C1 2319213643 MRMTWPCUBMYFTK-GHMZBOCLSA-N 556.985 3.171 50 10 KGGE CCOc1ccc(C=CC(=O)NNC(=O)Cn2cnc3scc(-c4ccccc4)c3c2=O)cc1OC 2325889817 AYJNCZBAHVKGSZ-UHFFFAOYSA-N 504.568 3.393 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCN[C@@]1(C(=O)O)CN(Cc2ccccc2)[C@]2(CCOC2)C1 2377095145 FVALFPCAIUINFY-DNQXCXABSA-N 511.710 3.371 50 10 KGGE O=C(CCCC(=O)OCCCc1ccccc1)NC(=S)NNC(=O)c1ccccc1Br 14018250 AAMBVGQZFVJMHK-UHFFFAOYSA-N 506.422 3.431 50 10 KGGE COc1ccc2c(c1)/C(=N\NC(=O)CCNC(=O)c1ccccc1Br)C(=O)N2CCC(C)C 33959401 KIKUILAGPXSAPI-XAYXJRQQSA-N 515.408 3.491 50 10 KGGE O=C(NNC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1)c1ccc(OCCc2ccccc2)c(Br)c1 100318369 OEVLTVGOMVYCQX-LJQANCHMSA-N 526.387 3.473 50 10 KGGE COc1cc([C@@H]2C(C#N)=C(N)Oc3c2c(C)nn3Cc2ccccc2F)ccc1OCCN1CCOCC1 1865686872 DDOLBPNSOADTEX-AREMUKBSSA-N 519.577 3.317 50 10 KGGE O=C(c1ccc(Br)cc1I)N1CCN2C[C@@H](Br)C[C@@H]2C1 2207273971 YJYLUKOECUYTPP-WDEREUQCSA-N 513.999 3.347 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCN[C@]1(C(=O)O)CSC2(CN(C(=O)OC(C)(C)C)C2)C1 2350361271 OHTMWQKEFKQIFP-NRFANRHFSA-N 523.743 3.432 50 10 KGGE O=C(COc1ccc2ccccc2c1Br)NC(=S)NNC(=O)c1ccccc1[N+](=O)[O-] 12503308 XIQKISFWMUXSFX-UHFFFAOYSA-N 503.334 3.225 50 10 KGGE COc1ccc(/C=C\C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1OC 15229863 PCAFNXRBGNYIQV-DHDCSXOGSA-N 504.568 3.305 50 10 KGGE Cc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccccc2I)c(Br)c1 100076937 IGBYHYCJKOITHT-UHFFFAOYSA-N 548.200 3.077 50 10 KGGE COc1ccc(C(=O)N/N=C/[C@]23CC[C@@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@H](C4=CC(=O)OC4)CC[C@]23O)cc1 253530990 URYMLBRCBBBXTC-GXRHIEHRSA-N 552.668 3.124 50 10 KGGE biogenic COC(=O)COc1ccc(C=NNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 1084464953 HAAYEFQOEDDELQ-UHFFFAOYSA-N 515.975 3.237 50 10 KGGE CCOCCOCCOCCO[C@@]1(CI)CCCN(C(=O)OC(C)(C)C)C1 2239610898 ICNNIHGPORYZTI-LJQANCHMSA-N 501.402 3.277 50 10 KGGE COc1ccc(CC(=O)NCC(=O)NN=Cc2cc(Br)ccc2OC(=O)C=Cc2ccco2)cc1 2295914126 XCSULDFZGZDCKN-UHFFFAOYSA-N 540.370 3.479 50 10 KGGE C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1-c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1Cl 27497488 LFEKVIWMSKGAES-NUGSKGIGSA-N 502.278 3.269 50 10 KGGE CC[C@@H](C)Oc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(OC)c(I)c2)cc1 100251895 WMYHLGYMEMGUMI-GFCCVEGCSA-N 527.384 3.426 50 10 KGGE COC(=O)c1cc(Nc2ncnc(NNC(=O)c3ccccc3Br)c2[N+](=O)[O-])cc(C(=O)OC)c1 101464235 SMVZHBFPZSMJST-UHFFFAOYSA-N 545.306 3.221 50 10 KGGE CC1=C(C#N)C(=O)N(C)C(=O)/C1=C/Nc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1 103067507 YZEOKTVWEWEZAO-SFQUDFHCSA-N 501.362 3.384 50 10 KGGE COc1ccc(C=NOCC(=O)NN=C2C(=O)N(CN3CCCCC3)c3ccc(Br)cc32)cc1OC 254468433 YAIGEHHDAALRQY-UHFFFAOYSA-N 558.433 3.127 50 10 KGGE CCOc1ccc(C=NNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 725393818 NDOVKFDUVHBUDM-UHFFFAOYSA-N 513.547 3.341 50 10 KGGE N#CSc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)cc2)cc1 1866642935 BVNJTPZPNYHKRA-RPBOFIJWSA-N 583.713 3.200 50 10 KGGE CSCC[C@H](NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccc(SC#N)cc1 1866909401 QLJAIZRSUDZGBO-NOZRDPDXSA-N 587.793 3.059 50 10 KGGE COCCCNC(=O)/C(C#N)=C\c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1 101013756 LSTSXJJVAABXLU-LMIOKVNWSA-N 563.680 3.397 50 10 KGGE Cc1cc([N+](=O)[O-])cc2c1N(C)C(=O)/C2=N/NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 101016784 MZXWRQAYGIPDMW-KAYKQYMNSA-N 528.481 3.079 50 10 KGGE COc1ccc(C(=O)N/N=C2\CCCc3oc(C(=O)NNC(=O)c4ccccc4[N+](=O)[O-])c(C)c32)cc1 101604210 WHUFMTYGPNTVCX-NLRVBDNBSA-N 505.487 3.050 50 10 KGGE CCN(CC)CN1C(=O)C(=NNC(=O)CON=C(C)c2ccc(OC)cc2)c2cc(Br)ccc21 254382201 UHABIHQUYBRPDQ-UHFFFAOYSA-N 530.423 3.365 50 10 KGGE CCN(CC)S(=O)(=O)c1cccc(N2C(=O)C(=CNNC(=O)c3cccs3)c3ccccc3C2=O)c1 2042445272 FIIITXVRQOMMHE-UHFFFAOYSA-N 524.624 3.241 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccccc2)oc2c1/C(=N/NC(=O)c1cncc(Br)c1)CCC2 101113155 LYQPVTOWLPFUOS-YZSQISJMSA-N 510.348 3.291 50 10 KGGE CCOc1ccc(/C=C(/C#N)C(=O)Oc2ccc(/C=C(/C#N)C(=O)N3CCOCC3)cc2OC)cc1OC 207205929 KKLSOAUHROXPTI-JZTLMNBPSA-N 517.538 3.381 50 10 KGGE CCOc1ccc(N(CC(=O)NN=Cc2ccc(OCC(=O)N3CCOCC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1084079320 FKZHQHFPHGZZMQ-UHFFFAOYSA-N 615.108 3.322 50 10 KGGE Cc1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1B(O)O 2296185876 JAJIAVPTKWZJSI-MHZLTWQESA-N 500.404 3.244 50 10 KGGE Nn1c(SCCCC(=O)N/N=C/c2cccc(Cl)c2)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 58990541 AZDKPQWTTNCAMY-SSDVNMTOSA-N 504.916 3.151 50 10 KGGE CC(C)N1C(=O)C(=NNC(=O)CCCCC(=O)NN=C2C(=O)N(C(C)C)c3ccccc32)c2ccccc21 254823213 YGQDYGMJZATIOU-UHFFFAOYSA-N 516.602 3.098 50 10 KGGE O=C(COc1ccc(C=NNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1)NC[C@@H]1CCCO1 1084107975 CHQXIONFZNTABN-SANMLTNESA-N 599.109 3.355 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@H]2CCCC[C@]2(CBr)C1 2239158021 PVQTYTVSPUEMQI-NQERJWCQSA-N 501.418 3.228 50 10 KGGE CC1(C)[C@@H](CBr)OCCN1S(=O)(=O)CCCCCCN1C(=O)c2ccccc2C1=O 2364202511 SWQRCXLNRLYHEZ-GOSISDBHSA-N 501.443 3.047 50 10 KGGE O=C(COc1ccc2cc(Br)ccc2c1Br)NNC(=S)NC(=O)C1CC1 12571782 NEQSUFDJTYWTOO-UHFFFAOYSA-N 501.200 3.176 50 10 KGGE COc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(OCC(C)C)c(Br)c2)cc1 14654212 RFOSRHRYAQXOLH-UHFFFAOYSA-N 510.410 3.207 50 10 KGGE Cc1nn(-c2ccccc2)c(N2CCCC2)c1C=NNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-] 254590307 ZKYUNYUPSUTWIG-UHFFFAOYSA-N 551.629 3.238 50 10 KGGE CC[C@@](C)(COc1c(I)cc(Cl)cc1I)C(=O)NN 2343164257 CPQUHNROQWLTTQ-LBPRGKRZSA-N 508.525 3.334 50 10 KGGE CC1(C)CO[C@@H](CBr)CN1S(=O)(=O)CCCCCCN1C(=O)c2ccccc2C1=O 2364213889 JVJNDCYVMVZTGQ-INIZCTEOSA-N 501.443 3.047 50 10 KGGE CCOc1cc(C=NNC(=O)C(=O)N[C@H](C)c2ccccc2)ccc1OCC(=O)Nc1cccc(OC)c1 254761979 ALTAAWPTEUGZAJ-LJQANCHMSA-N 518.570 3.439 50 10 KGGE COCc1cc(C)nc(OCC(=O)NN=Cc2cc(Br)cc(Br)c2O)c1C#N 1084466694 YIBJFXPKPBLLQN-UHFFFAOYSA-N 512.158 3.168 50 10 KGGE COc1cccc(NC(=O)C(=O)NN=Cc2ccc(OCC(=O)Nc3c(C)cccc3C)c(OC)c2)c1 1084636201 MLJGGOSBRQPWAP-UHFFFAOYSA-N 504.543 3.427 50 10 KGGE CCc1nc2ccccc2n1CC(=O)NNC(=O)C=Cc1cc(OC)c(OC)c(S(=O)(=O)N2CCc3ccccc32)c1 2042445862 CFCPQPSCBPSHLH-UHFFFAOYSA-N 589.674 3.228 50 10 KGGE COc1ccccc1C(=O)NC(=S)NNC(=O)COc1c(C)cc(Br)cc1Br 100029506 IJVMTAYJLIMYSO-UHFFFAOYSA-N 531.226 3.243 50 10 KGGE CC(=NNC(=O)c1c(-c2ccccc2)nnn1-c1nonc1N)c1ccc(OC(=O)c2ccccc2)cc1 254404919 DSZSUBNWZKILLQ-UHFFFAOYSA-N 508.498 3.273 50 10 KGGE COC(=O)COc1cccc(C=NNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 254625459 VZRXYUYQGSGRBS-UHFFFAOYSA-N 509.584 3.201 50 10 KGGE CCOc1ccccc1N(CC(=O)NN=Cc1ccc(OCC(=O)N[C@@H](C)c2ccccc2)cc1)S(C)(=O)=O 1084143991 YTAXZHADEAVVPJ-NRFANRHFSA-N 552.653 3.258 50 10 KGGE O=C(NC(=S)NNC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1)c1ccc(OCCc2ccccc2)c(Br)c1 100318830 GMIXPOPZNBEZBV-IBGZPJMESA-N 585.480 3.348 50 10 KGGE CCN(CC)Cc1c(C(=O)NN=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nnn1-c1nonc1N 254594718 XIHJSTKDNGFQSW-UHFFFAOYSA-N 511.631 3.139 50 10 KGGE COc1ccc(C=NNC(=O)c2c(-c3ccc([N+](=O)[O-])cc3)nnn2-c2nonc2N)cc1CSc1ccccn1 254819405 KGKOPLVMEMIAQN-UHFFFAOYSA-N 572.567 3.268 50 10 KGGE COc1ccc(C=NNC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1OC 1084085842 ZDMGWMLQUBYHCG-UHFFFAOYSA-N 510.410 3.017 50 10 KGGE COc1cccc(C(=O)NCc2ccc(S(=O)(=O)NC(=O)Oc3ccc([N+](=O)[O-])cc3F)cc2)c1 1858954963 CLSDWFWYBODGMW-UHFFFAOYSA-N 503.464 3.150 50 10 KGGE CC[C@@H](C)[C@H](CI)NS(=O)(=O)CC(C)(C)CN1C(=O)c2ccccc2C1=O 2023039844 WDRQQANDXGLELQ-CJNGLKHVSA-N 506.406 3.078 50 10 KGGE CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1sc(C)cc1B(O)O 2268642548 SXTJLJOJHORUCF-LMKMVOKYSA-N 506.433 3.306 50 10 KGGE COc1ccccc1OCC(=O)NNC(=S)NC(=O)c1cc(Br)ccc1OCC(C)C 14667373 QBLLSSPJSRJOGS-UHFFFAOYSA-N 510.410 3.207 50 10 KGGE CC1CCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3/C=C(/C#N)C(=O)N[C@@H]3CCS(=O)(=O)C3)c2)CC1 101013465 RCRDRAGSQFCHIH-QKSFETHESA-N 593.731 3.170 50 10 KGGE COc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2cccc3c2OCCO3)c2cc(C)cc(C)c2)cc1OC 1084014729 RVUXQFMRVXAUBU-UHFFFAOYSA-N 539.610 3.437 50 10 KGGE CC(C)CC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2)cc1 13979070 UWYYPDRUCGEIOT-UHFFFAOYSA-N 507.410 3.148 50 10 KGGE C=C(C=O)[C@@H]1CC[C@]2(C)[C@H](C[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H]3[C@H]([C@](C)(O)C/C=C/C(C)(C)O)CC[C@]32C)[C@]1(C)CCC(=O)O 2080446202 KKEMYQXUHORRDV-CJMVLXIZSA-N 636.823 3.374 50 10 KGGE CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](C)c1ccc(B(O)O)cc1 2283968610 LPPWOEJPOZQFAL-CUMRGQLISA-N 500.404 3.497 50 10 KGGE N#CC(=Cc1c(N2CCN(Cc3ccccc3)CC2)nc2ccccn2c1=O)C(=O)NCCc1ccccc1 2297462568 INCHGAACTFZAOB-UHFFFAOYSA-N 518.621 3.283 50 10 KGGE COc1ccc(C2=C(C#N)C(=O)N([C@H]3CCS(=O)(=O)C3)C(=O)/C2=C/c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 205779651 QXAGQOADQHFCCL-AOYMVWLXSA-N 739.832 3.485 50 10 KGGE CCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)CNS(=O)(=O)c3ccc(C)cc3)cc2)cc1 254415879 BYJBKIROJNXIOH-UHFFFAOYSA-N 509.584 3.432 50 10 KGGE O=C(NS(=O)(=O)c1ccc(CCNC(=O)c2cccnc2Cl)cc1)Oc1ccc([N+](=O)[O-])cc1F 1859008678 WZBSOGCKAHXXNO-UHFFFAOYSA-N 522.898 3.232 50 10 KGGE COc1cc([C@@H]2C(C#N)=C(N)Oc3c2c(C)nn3Cc2ccc(F)cc2)ccc1OCCN1CCOCC1 1865687732 YXEIHSIMHIIRGQ-AREMUKBSSA-N 519.577 3.317 50 10 KGGE Cc1csc(CN(C)C(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)c1B(O)O 2268610131 PTJGNSGOBACUEV-RUZDIDTESA-N 506.433 3.258 50 10 KGGE Cc1ccccc1C(=O)NN=C[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O 2297642490 JTBXPVNOEVMCSX-AHIGHPNSSA-N 536.669 3.424 50 10 KGGE COc1ccc(CCN2C(=O)C(=CNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C(C)=C(C#N)C2=O)cc1OC 2314578804 CBBGWQVZYFWYSM-UHFFFAOYSA-N 507.459 3.268 50 10 KGGE CCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cccc(OCCc3ccccc3)c2)cc1 10334467 FXKXUBDTLVEMJL-UHFFFAOYSA-N 521.595 3.199 50 10 KGGE CCOc1ccc(NC(=O)CCC(=O)NNC(=S)NC(=O)c2ccc(C)c(Br)c2)cc1 12573168 YKFGLNNJXIMCQK-UHFFFAOYSA-N 507.410 3.211 50 10 KGGE COc1ccc(C(=O)NNC(=O)CCCCC(=O)NNC(=O)c2ccc(OC)c(Br)c2)cc1Br 100050538 LXHFIJPBPVHIIM-UHFFFAOYSA-N 600.264 3.011 50 10 KGGE CC1CCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3/C=C(/C#N)C(=O)N[C@H]3CCS(=O)(=O)C3)c2)CC1 101013466 RCRDRAGSQFCHIH-ZDQFFALBSA-N 593.731 3.170 50 10 KGGE O=C(NS(=O)(=O)c1ccc(CNC(=O)c2ccc([N+](=O)[O-])cc2)cc1)Oc1ccc([N+](=O)[O-])cc1F 1858959458 UOWSDRDMIWCXBD-UHFFFAOYSA-N 518.435 3.049 50 10 KGGE O=S(=O)(c1cc(CBr)oc1Br)N1C[C@H]2OCCN(Cc3ccccc3)[C@@H]2C1 2179793567 VXUXOBRIMARCSF-HZPDHXFCSA-N 520.243 3.211 50 10 KGGE COc1cc(C=C(C#N)C(=O)N2CCOCC2)ccc1OC(=O)[C@@H](CC(C)C)N1C(=O)c2ccccc2C1=O 2314795730 KLKNIFJMRVJJCC-HSZRJFAPSA-N 531.565 3.077 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@H]2CC(CBr)C[C@@H](C2)C1 2368380539 GFDNESSVUGKUJW-QYWGDWMGSA-N 501.418 3.084 50 10 KGGE COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)NN=Cc2cc(Br)c(Br)o2)c(OC)c1 252619866 LTHZCTZEWBCSAP-GOSISDBHSA-N 600.220 3.143 50 10 KGGE O=C(CCC(=O)c1ccccc1)NCCc1ccc(S(=O)(=O)NC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 1859007568 WKXLLDCDGSMWST-UHFFFAOYSA-N 525.539 3.394 50 10 KGGE CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)c1cccc(B(O)O)c1 2283987016 IGYAKCPTXRRDPN-BATDWUPUSA-N 500.404 3.497 50 10 KGGE COc1cc(C=C(C#N)C(=O)N2CCOCC2)ccc1OC(=O)[C@H](CC(C)C)N1C(=O)c2ccccc2C1=O 2314795731 KLKNIFJMRVJJCC-QHCPKHFHSA-N 531.565 3.077 50 10 KGGE COc1ccccc1C=NNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(NC(C)=O)cc1 1084110559 IUIYFESGURGEEV-UHFFFAOYSA-N 508.600 3.037 50 10 KGGE C/C=C(\C)C(=O)O[C@@H]1CC[C@](O)(CCl)[C@]2(COC(C)=O)[C@H](OC(C)=O)C[C@H](C)[C@](C)(C[C@@H](O)C3=CC(=O)OC3)[C@@H]12 1616184178 CWWDVANTGWQWKM-CGVVFMOOSA-N 585.090 3.006 50 10 KGGE C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NNC(=S)NC(=O)CCC(=O)OCCc1ccccc1 14011477 UZGJDFGDTDCUEE-AWEZNQCLSA-N 512.415 3.349 50 10 KGGE CC(C)c1ccc(OCC(=O)NNC(=O)CCCCC(=O)NNC(=O)COc2ccc(C(C)C)cc2)cc1 100096426 VEZVXEKRCXNFHR-UHFFFAOYSA-N 526.634 3.246 50 10 KGGE N#CC(=Cc1ccc2c(c1)OCO2)C(=O)NC1CCC(NC(=O)C(C#N)=Cc2ccc3c(c2)OCO3)CC1 2053624291 FMPMISRQQXSBPT-UHFFFAOYSA-N 512.522 3.202 50 10 KGGE CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)[C@H](C)c1nscc1B(O)O 2283966349 WGVGHUUUQQBACD-SRGWNRLKSA-N 521.448 3.296 50 10 KGGE CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)[C@@H](C)c1nscc1B(O)O 2285017102 KHSQMSCGFRXWEM-XDHUDOTRSA-N 521.448 3.296 50 10 KGGE NNC(=O)[C@@H]1C[C@@H]1CCCOc1c(I)cc(Cl)cc1I 2362616276 GXATWFYCNGDZET-IONNQARKSA-N 520.536 3.334 50 10 KGGE CCOCCOc1ccccc1C(=O)NC(=S)NNC(=O)c1ccc(NC(=O)c2ccccc2)cc1 9826288 DFKXIXIMCGYSSC-UHFFFAOYSA-N 506.584 3.304 50 10 KGGE O=C(O)COc1c(Br)cc(/C=N\NC(=O)CC[C@H](O)c2ccccc2)cc1I 100451971 YKWUDMQEUMPVFJ-HNJRTNGCSA-N 561.170 3.481 50 10 KGGE CCOC(=O)[C@@H]1CCCN(C(=O)CCC(=O)O[C@@H]2O[C@@H]3O[C@@]4(C)CC[C@@H]5[C@H](C)CC[C@@H]([C@@H]2C)[C@@]35OO4)C1 254302556 BAICKPYTNGBMML-WMNVDSEPSA-N 523.623 3.320 50 10 KGGE CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)cc1 254315885 DCVKALKZVBZPQA-LOQOWQNUSA-N 501.499 3.311 50 10 KGGE CO[C@@]1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CCl)CO[C@@H]21 642814540 PIGCIWSUMLLPNV-NOZRDPDXSA-N 552.983 3.425 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2cccc3c2OCCO3)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 1084450341 KJPQUZJRQLSLCU-UHFFFAOYSA-N 540.554 3.029 50 10 KGGE O=C(CSc1n[nH]c(NN=Cc2cc(Br)c(O)c(Br)c2)n1)NNC(=O)c1ccccc1 1083957081 UTEQREYDSYXPCD-UHFFFAOYSA-N 569.239 3.035 50 10 KGGE COc1ccc(O)c(C=NNC(=O)CCCSc2nnc(-c3ccc(Br)cc3)n2N)c1 1084648994 DRYLKQLDJPMOSI-UHFFFAOYSA-N 505.398 3.158 50 10 KGGE COc1cc(C=C(C#N)C(=O)N2CCOCC2)ccc1OC(=O)CCCCCN1C(=O)c2ccccc2C1=O 2314795828 VGYHIFKDLDKLLI-UHFFFAOYSA-N 531.565 3.223 50 10 KGGE COC(=O)[C@@]1(C)Nc2c(O)cc3c(c2C1=O)[C@@H](CCl)CN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1 1483278 BOGFADYROAVVTF-QDXKXIGTSA-N 543.960 3.422 50 10 KGGE biogenic Cc1ccc(O[C@H](C)C(=O)NNC(=S)NC(=O)c2ccc(C)c(I)c2)cc1C 10153965 HAFYSZXBFKSPHF-CQSZACIVSA-N 511.385 3.319 50 10 KGGE CCCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 100314043 SGRCKPUKGVALFR-QGZVFWFLSA-N 547.475 3.312 50 10 KGGE Cc1cc(OCC(=O)NNC(=O)CCCCC(=O)NNC(=O)COc2ccc(Br)c(C)c2)ccc1Br 150423366 VIEQSBZIOCFTOY-UHFFFAOYSA-N 628.318 3.141 50 10 KGGE Cc1c(C=NNC(=O)c2cc(Br)cc(Br)c2O)c(=O)n(-c2ccccc2)n1C 255987056 MCHSUKWGSALGLY-UHFFFAOYSA-N 508.170 3.479 50 10 KGGE Cc1[nH]c2ccccc2c1C=NNC(=O)Cc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])s1 1084442598 HMKKIGOOEMXEBJ-UHFFFAOYSA-N 508.476 3.089 50 10 KGGE Nn1c(SCC(=O)NN=Cc2ccc(Br)cc2)nnc1-c1ccc(Br)cc1 1084445522 OGVJRIXEXINIMK-UHFFFAOYSA-N 510.215 3.426 50 10 KGGE COc1ccc(C(C)=NNC(=O)CSc2nnc(-c3ccc(Br)cc3)n2N)cc1OC 1084651482 VGFZBYDLIGUCBR-UHFFFAOYSA-N 505.398 3.071 50 10 KGGE COc1cc(C(=O)Oc2ccc(C=NNC(=O)CCNC(=O)c3ccccc3)cc2)cc(OC)c1OC 1772720037 DOXGQNHTURXAEU-UHFFFAOYSA-N 505.527 3.202 50 10 KGGE C[C@@H]1CCc2c(sc3ncn([C@H](C)C(=O)NNS(=O)(=O)c4ccc(Cl)c(Cl)c4)c(=O)c23)C1 1860770576 OGYGSACVBJGHQV-GHMZBOCLSA-N 515.444 3.460 50 10 KGGE C=CCC1(CBr)CCN(S(=O)(=O)C[C@@](C)(F)CN2C(=O)c3ccccc3C2=O)CC1 2287842467 PAPNURAEIMRWER-FQEVSTJZSA-N 501.418 3.394 50 10 KGGE COc1ccc(C(=O)NNC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc([N+](=O)[O-])cc2)CCC3)cc1 101597527 HKCOHOJYLXKQRE-LGUFXXKBSA-N 505.487 3.050 50 10 KGGE O=C(NS(=O)(=O)c1ccc(CNC(=O)c2ccc(F)c(F)c2)cc1)Oc1ccc([N+](=O)[O-])cc1F 1858957454 AGKSFDWJOOIHTO-UHFFFAOYSA-N 509.418 3.419 50 10 KGGE O=C(Cc1ccc(Br)s1)NNC(=O)Cn1cnc2scc(-c3ccccc3)c2c1=O 1860770968 DRDYNWWKNYYFSJ-UHFFFAOYSA-N 503.403 3.339 50 10 KGGE CCOCCOc1ccc(C(=O)NNC(=O)COc2ccc(Br)cc2Br)cc1 9819929 GQUISVRQMHJHEU-UHFFFAOYSA-N 516.186 3.467 50 10 KGGE N#CC1=C(c2ccccc2)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCOCC3)c2)C(=O)N([C@@H]2CCS(=O)(=O)C2)C1=O 150411556 PCWFDELSFABPJA-OGBGOWNMSA-N 709.806 3.477 50 10 KGGE CO[C@]1(NC(=O)CBr)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C([C@H](C)Sc3nn[nH]n3)CS[C@H]21 255977950 HZPUFYPKSBSUHG-TYFWRAIDSA-N 645.561 3.036 50 10 KGGE COc1ccc(C(=O)NNC(=S)NC(=O)CCC(=O)OCCCc2ccccc2)cc1Br 13999327 MKUMFVAEKDKQTM-UHFFFAOYSA-N 522.421 3.049 50 10 KGGE CCN(CC)CN1C(=O)/C(=N\NC(=O)c2cccc(C(=O)N/N=C3/C(=O)N(CN(CC)CC)c4ccccc43)c2)c2ccccc21 103425778 APOWFBSTEFMPQW-CRHVBUSDSA-N 622.730 3.247 50 10 KGGE COC(=O)c1[nH]c2cc(OC)cc(OC)c2c1/C=N/NC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C 1873793451 LQTVJLHRRQDURJ-ZWGXDWAISA-N 508.597 3.068 50 10 KGGE Cc1ccc(S(=O)(=O)n2cc(C=C(C#N)C(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccccc32)cc1 2297551815 GMKAEAXQTBXQKL-UHFFFAOYSA-N 520.592 3.380 50 10 KGGE CCOc1cc(C=C(C#N)C(=O)NCc2ccco2)ccc1OC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 2314760309 KJAACOMCMCWXGI-UHFFFAOYSA-N 558.503 3.402 50 10 KGGE CCOCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(CC)cc2Br)cc1 9822069 KZHBZPXZKIAKFI-UHFFFAOYSA-N 524.437 3.141 50 10 KGGE O=C(O)COc1c(Br)cc(/C=N\NC(=O)CC[C@@H](O)c2ccccc2)cc1I 100451977 YKWUDMQEUMPVFJ-QEPAMEFZSA-N 561.170 3.481 50 10 KGGE CC(C)N1C(=O)C(=NNC(=O)CCCCCC(=O)NN=C2C(=O)N(C(C)C)c3ccccc32)c2ccccc21 245265356 GJJIHXOXOQIHQP-UHFFFAOYSA-N 530.629 3.488 50 10 KGGE Cc1cc(C=NNC(=O)c2ccccc2O)c(C)n1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 254518577 FUQPOHKZMSUGHO-UHFFFAOYSA-N 551.669 3.185 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2cccc3c2OCCO3)S(=O)(=O)c2ccccc2)cc1Cl 725381424 RXWWHCYQLWUHIO-UHFFFAOYSA-N 515.975 3.465 50 10 KGGE O=C(NN=Cc1cc(I)cc(I)c1O)c1cccc([N+](=O)[O-])c1 1565517843 QYBRPIQMVBYUBM-UHFFFAOYSA-N 537.051 3.274 50 10 KGGE CC[C@@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(Cl)c(B(O)O)n1 2268648209 WXLYSQZVAVTCPG-CMJOXMDJSA-N 507.783 3.307 50 10 KGGE COc1cc(/C=N\NC(=O)CCNC(=O)c2ccccc2Br)cc(Br)c1OC 34982563 QKRMAJVCZLNPIZ-KSEXSDGBSA-N 513.186 3.499 50 10 KGGE O=C(NN=Cc1cccnc1)c1ccc(O[C@@H]2OCCO[C@@H]2Oc2ccc(C(=O)NN=Cc3cccnc3)cc2)cc1 254593054 ZMJNMKFBSMIDNC-RNPORBBMSA-N 566.574 3.161 50 10 KGGE CCCOc1ccc(-c2c(C(=O)NN=Cc3cccc(C(F)(F)F)c3)nnn2-c2nonc2N)cc1 254868145 RWFNIZZNICGTAP-UHFFFAOYSA-N 500.441 3.471 50 10 KGGE Cc1ccc(CN(Cc2ccc(C=NNC(=O)C(=O)NC[C@H]3CCCO3)o2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1084027806 DCLXMAPEKMUFBE-JOCHJYFZSA-N 573.071 3.378 50 10 KGGE CCOc1c(Br)cc(C=NNC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@H](C)C4)cc1OC 1772760254 IZWWGCGBTYMIBO-LBPRGKRZSA-N 534.436 3.298 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCC[C@@]2(CBr)CCC[C@H]12 2165251504 WRVYNMMXOZGIRO-DZFGPLHGSA-N 501.418 3.370 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCCS(=O)(=O)N(CCCBr)C1CCOCC1 2381009752 IXOCIJLPLGMNFW-UHFFFAOYSA-N 501.443 3.049 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccc(Br)cc2)oc2c1C(=NNC(=O)c1ccccn1)CCC2 1772747218 MVQXWAWVKNIRBU-UHFFFAOYSA-N 510.348 3.291 50 10 KGGE COc1cc(C=C(C#N)C(=O)N2CCOCC2)ccc1OC(=O)COc1cccc(Br)c1 2314795648 DFFKHJLUPNFCAD-UHFFFAOYSA-N 501.333 3.208 50 10 KGGE CCc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(Br)o2)c(Br)c1 13979153 HVNILDGEQXNVFB-UHFFFAOYSA-N 505.188 3.082 50 10 KGGE O=C(CSc1nnc(Cn2nnc3ccccc32)n1-c1ccccc1)NNC(=O)c1ccc(Cl)cc1 20923129 YZVSTCCJFWGKRS-UHFFFAOYSA-N 518.990 3.267 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccccc2Cl)oc2c1/C(=N/NS(=O)(=O)c1ccccc1)CCC2 40815077 SLCBYULOUXZHAD-XIEYBQDHSA-N 500.964 3.335 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/NC(=O)c3cncc(Br)c3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 118920640 MOPFIQQNRVCYIT-SLTQHNCDSA-N 602.526 3.273 50 10 KGGE biogenic C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=NNC(=O)Cc3ccccc3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 254765264 JESBVNUXTAATBJ-JIRROFRZSA-N 536.669 3.044 50 10 KGGE O=C(COc1ccc(C=NNC(=O)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)NC[C@@H]1CCCO1 725385501 BZADLOKHFQXEIV-KRWDZBQOSA-N 526.899 3.122 50 10 KGGE C=CCn1c(CNc2ccc(I)cc2)nnc1S[C@H](C)C(=O)NN=Cc1cnn(CCOC)c1 1083943350 GLAFWDBKIPLCDD-MRXNPFEDSA-N 594.483 3.155 50 10 KGGE CCCCN1C(=O)/C(=N/NC(=O)CCNC(=O)c2ccccc2Br)c2cc(OC)ccc21 33959375 UJRHBFAFFRWDCA-SZXQPVLSSA-N 501.381 3.245 50 10 KGGE Nn1c(SCCCC(=O)N/N=C/c2cccc(Br)c2)nnc1-c1cccc([N+](=O)[O-])c1 58987086 KQUIGTMDXMMKCR-WSDLNYQXSA-N 504.370 3.352 50 10 KGGE O=C(COc1ccc(Br)cc1Cl)NNC(=S)NC(=O)c1ccccc1I 100088124 UBUNGHXZRHEQKB-UHFFFAOYSA-N 568.618 3.422 50 10 KGGE COc1cc(/C=C(\C#N)C(=O)NCc2ccco2)ccc1OC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 101696389 XWKXSWIKVWCHGR-SFQUDFHCSA-N 544.476 3.011 50 10 KGGE CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccccn2c1C(=O)NN=Cc1cc(OC)c(OC)c(OC)c1 263622191 NUNSRQSEJXDQAG-UHFFFAOYSA-N 565.670 3.096 50 10 KGGE CC(C)(C)OC(=O)NCC1(NS(=O)(=O)N2CCC(Br)CC2)CCN(Cc2ccccc2)CC1 2130844242 DNSBBTHKYVXOPO-UHFFFAOYSA-N 545.544 3.240 50 10 KGGE Cc1cc(Br)ccc1OCC(=O)NNC(=S)NC(=O)COc1ccc2ccccc2c1 12502666 ZZAYPIKPDVMECK-UHFFFAOYSA-N 502.390 3.390 50 10 KGGE COc1c(Br)c(C[C@@H]2CC(C(=O)NN=Cc3ccccc3F)=NO2)c(OC)c2c1OCO2 15085970 YKHKXJRRXBHSCC-GFCCVEGCSA-N 508.300 3.172 50 10 KGGE COc1cc(-c2n[nH]c3c2[C@@H](c2cc(OC)c(OC(=O)N4CCOCC4)c(OC)c2)C(C#N)=C(N)O3)cc(OC)c1OC 44459979 MMTVOZJGCBDGQW-QFIPXVFZSA-N 593.593 3.169 50 10 KGGE CCc1ccc(OCC(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2)c(Br)c1 100086917 HUZLWGZIKKTLIP-UHFFFAOYSA-N 545.253 3.254 50 10 KGGE CCOc1cc(/C=C(/C#N)C(=O)NCc2ccco2)ccc1OC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 206743952 KJAACOMCMCWXGI-AQTBWJFISA-N 558.503 3.402 50 10 KGGE COc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCCC[C@@H]2C)cc(OC)c1OCc1ccc(F)cc1 254566739 MGKAFPSTNVLCNT-KRWDZBQOSA-N 593.620 3.106 50 10 KGGE CC(=NNC(=O)c1nnn(-c2nonc2N)c1CN1CCCc2ccccc21)c1ccc2ccccc2c1 254749673 BSPSHVXLFSSQHR-UHFFFAOYSA-N 507.558 3.493 50 10 KGGE COc1ccc(Br)cc1C=NNc1nc(SCC(=O)NNC(=O)c2ccc(Cl)cc2)n[nH]1 1084300998 GHAAZLARNYSCGD-UHFFFAOYSA-N 538.815 3.229 50 10 KGGE O=C(c1ccc(Br)cc1I)N1CCN2C[C@@H](Br)C[C@H]2C1 2207273970 YJYLUKOECUYTPP-QWRGUYRKSA-N 513.999 3.347 50 10 KGGE O=S1(=O)C[C@H](I)[C@H](OCc2cc(I)ccc2Br)C1 2319226007 MRMTWPCUBMYFTK-WDEREUQCSA-N 556.985 3.171 50 10 KGGE O=C(COc1ccc(Br)cc1Br)NNC(=S)NC(=O)c1ccccc1F 14037627 NDOUFYLXZZMQFE-UHFFFAOYSA-N 505.163 3.065 50 10 KGGE COc1cc(C(=O)NC(=S)NNC(=O)CCC(=O)Nc2ccc(Cl)cc2Cl)cc(OC)c1OC 100079712 VGYWGGDKXDUYLF-UHFFFAOYSA-N 529.402 3.074 50 10 KGGE O=C(NNC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1)c1cc(Br)ccc1OCCc1ccccc1 100318350 OXASTOKUZQMGTD-SFHVURJKSA-N 526.387 3.473 50 10 KGGE O=C(COc1ccc(C=NNC(=O)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1)NC[C@@H]1CCCO1 1084397794 JXQIBPJUOXJTLQ-VWLOTQADSA-N 516.554 3.242 50 10 KGGE COc1cc(/C=C/C(=O)O[C@H]2[C@H]3C[C@@](O)(C[C@H]2O[Si](C)(C)C(C)(C)C)C(=O)O3)ccc1OC(C)=O 1848436278 MCOAJCKGJAQXNG-BPRIEMQGSA-N 506.624 3.386 50 10 KGGE CCC[C@@H](NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccc(SC#N)cc1 1866908609 KFHAIGUPRJWCNR-UKILVPOCSA-N 555.726 3.106 50 10 KGGE CCCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(OCCOc3ccccc3)cc2)cc1 100158375 DLXXUDUDEFXHTP-UHFFFAOYSA-N 551.621 3.426 50 10 KGGE CC(=O)OCCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O 101341337 ORZKOMMOVNEEQF-TURZUDJPSA-N 629.695 3.106 50 10 KGGE O=C(NNC(=O)c1ccccc1I)c1ccc(C(=O)NNC(=O)c2ccccc2I)cc1 150363806 GTQDROPIVXKRNB-UHFFFAOYSA-N 654.202 3.045 50 10 KGGE Cc1cc([N+](=O)[O-])cc2c1N(C)C(=O)C2=NNC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 254403178 MZXWRQAYGIPDMW-LGINODNLSA-N 528.481 3.079 50 10 KGGE CC(C)(C)OC(=O)NCC1(NS(=O)(=O)N2CCC(Cl)CC2)CCN(Cc2ccccc2)CC1 2231885229 FNTCHADATJGHJM-UHFFFAOYSA-N 501.093 3.084 50 10 KGGE O=S1(=O)C[C@H](I)[C@H](OCc2ccc(Cl)cc2I)C1 2317818285 YDKBBBUGRGJXKZ-WDEREUQCSA-N 512.534 3.062 50 10 KGGE CCCCOCCOCCOCCO[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1I 312181285 VFQVRWDUXXGAHR-IRXDYDNUSA-N 501.402 3.276 50 10 KGGE Cc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)c2ccccc2F)cc1 1084287777 JANNMFIFBLCYRQ-UHFFFAOYSA-N 555.588 3.225 50 10 KGGE COc1ccc(Br)cc1C=NNC(=O)CSc1nnc(-c2ccccc2Br)n1N 1084537466 FYJLIAGIFADUGM-UHFFFAOYSA-N 540.241 3.435 50 10 KGGE O=C(N[C@@H](CS(=O)(=O)C[C@@H]1C[C@@H]1Br)C(=O)O)OCC1c2ccccc2-c2ccccc21 1877476047 KNMFAOVPMCKLAF-MRFFXTKBSA-N 508.390 3.177 50 10 KGGE Cc1ccc2c(c1)/C(=N\NC(=O)CCCC(=O)N/N=C1/C(=O)N(C(C)C)c3ccc(C)cc31)C(=O)N2C(C)C 100870001 IXDAHQMRVMVSEQ-RPZUVYPISA-N 530.629 3.325 50 10 KGGE CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cccn2c1C(=O)N/N=C/c1cc(OC)ccc1O 101008946 LROGXFBWDZPOOQ-MFKUBSTISA-N 535.644 3.093 50 10 KGGE O=C(N/N=C/c1ccc(-c2ccc3c(c2)COC3=O)o1)C(=O)N/N=C/c1ccc(-c2ccc3c(c2)COC3=O)o1 101651871 CCIPBXNEWBDPKX-UYKANAEJSA-N 538.472 3.148 50 10 KGGE Cc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C=NNC(=O)C(=O)NCC(C)C)o2)cc1 1084434842 MSJCYQSFCRDSEG-UHFFFAOYSA-N 510.616 3.201 50 10 KGGE COc1ccc(C(=O)NN=C2CCCc3oc(C(=O)NNC(=O)c4ccc([N+](=O)[O-])cc4)c(C)c32)cc1 1772745805 LFSDNECNYMDYHR-UHFFFAOYSA-N 505.487 3.050 50 10 KGGE CCOC(=O)CN1C(=O)C(=NNC(=O)C(=Cc2ccc(N(C)C)cc2)NC(=O)c2cccc(F)c2)c2ccccc21 2294217783 PYNZBTALJJGOEE-UHFFFAOYSA-N 557.582 3.093 50 10 KGGE O=C(CCCNC(=O)c1ccccc1Br)N/N=C/c1ccc(I)o1 33959097 QGWQCRDZZOPOIR-KEBDBYFISA-N 504.122 3.307 50 10 KGGE CC(C)CCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1 100318757 QDLVLTKGYKFOFD-OAHLLOKOSA-N 551.463 3.151 50 10 KGGE NNC(=O)CCCCOc1c(I)cc(I)cc1I 110554755 PEJOFXIKZNNIGW-UHFFFAOYSA-N 585.949 3.039 50 10 KGGE CCOc1cc(C=NNC(=O)CCCNC(=O)c2ccc(OC)c(OC)c2)cc(Br)c1O 1772719703 NLBLTMXDYXDQCL-UHFFFAOYSA-N 508.369 3.231 50 10 KGGE CN1CCN(S(=O)(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3ccc(SC#N)cc3)c2)CC1 1866592124 SFZPTGZZSDIJEP-SANMLTNESA-N 563.705 3.176 50 10 KGGE COc1ccc(/C=N/NC(=O)CNS(=O)(=O)c2ccc(Cl)cc2)cc1CSc1ccccn1 20258666 DUKJNGRDYKRXGY-DHRITJCHSA-N 505.021 3.465 50 10 KGGE COc1ccc(C(=O)NCC(=O)NN=Cc2ccc(OC(=O)/C=C\c3ccccc3)c(OC)c2)cc1OC 254616005 UFDRMBAWQSAFRA-SGWYOMBGSA-N 517.538 3.211 50 10 KGGE COc1ccc(CCC(=O)NNC(=O)Cn2cnc3sc(C)c(-c4ccccc4)c3c2=O)cc1OC 1860769648 BQCHBVIYAJXFKN-UHFFFAOYSA-N 506.584 3.231 50 10 KGGE COc1cc(C=C(C#N)C(=O)N2CCOCC2)ccc1OC(=O)c1ccccc1I 2314795870 YUZXXHWKZUTRAB-UHFFFAOYSA-N 518.307 3.285 50 10 KGGE O=S1(=O)C[C@H](I)[C@H](OCc2ccc(I)c(Br)c2)C1 2325372592 ZHIMIRDVYXTUNP-WDEREUQCSA-N 556.985 3.171 50 10 KGGE COc1ccc(C(=O)Nc2ccccc2C(=O)N[C@H](C)C(=O)NNC(=O)CSc2nc3ccccc3o2)cc1 8440172 KINCMYZNJMQWLH-MRXNPFEDSA-N 547.593 3.147 50 10 KGGE Cc1ccccc1OCC(=O)NNC(=S)NC(=O)COc1ccc2ccccc2c1Br 12503338 PTSRLFRKHGKASK-UHFFFAOYSA-N 502.390 3.390 50 10 KGGE Cc1ccc(O[C@@H](C)C(=O)NNC(=O)C2CCC(C(=O)NNC(=O)[C@H](C)Oc3ccc(C)c(C)c3)CC2)cc1C 100273073 YOLNCFHGDAOWKA-WOLZVPSQSA-N 552.672 3.256 50 10 KGGE N#C/C(=C/c1ccc(OC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1)C(=O)NCc1ccco1 206743999 ITQXFCNYIICFIV-LGMDPLHJSA-N 514.450 3.003 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/NC(=O)Cc3ccc(F)cc3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 253531015 ZVUGNPRMQLKNSZ-WDNLWSEMSA-N 554.659 3.183 50 10 KGGE biogenic C[C@H](Oc1c(F)cccc1C=NNC(=O)c1cc(F)ccc1NS(=O)(=O)c1cccs1)C(=O)O 1081159574 MINLTZQSCMFMAM-LBPRGKRZSA-N 509.512 3.443 50 10 KGGE Cc1cc(B(O)O)sc1CN(C)C(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C 2268602939 NFUZSRJVJMXLGU-VWLOTQADSA-N 506.433 3.258 50 10 KGGE Cc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(Cl)cc2C)cc1I 100083470 YWCJCIHZSDLGSL-UHFFFAOYSA-N 517.776 3.276 50 10 KGGE COc1ccc(C(=O)N/N=C2\CCCc3oc(C(=O)NNC(=O)c4ccc([N+](=O)[O-])cc4)c(C)c32)cc1 101604214 LFSDNECNYMDYHR-LGUFXXKBSA-N 505.487 3.050 50 10 KGGE C=CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 253572977 QVWDDUZEEDBVQK-WYMPLXKRSA-N 510.536 3.443 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCSS(=O)(=O)CCCCN1C(=O)c2ccccc2C1=O 261305067 IUVNCRZWIHXCPI-UHFFFAOYSA-N 500.598 3.202 50 10 KGGE N#Cc1ccccc1COc1c(Br)cc(C=NNC(=O)CN2CCOCC2)cc1Br 1084274732 NLFJFVCTYXXKLU-UHFFFAOYSA-N 536.224 3.445 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccncc2)oc2c1/C(=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC2 101615088 SFCDMOHJGAYOCG-VPUKRXIYSA-N 523.365 3.047 50 10 KGGE O=C(NNC(=O)c1cccc(C(=O)NNC(=O)c2cccc(Br)c2)c1)c1cccc(Br)c1 104764435 FBKLFDVEJQVBKX-UHFFFAOYSA-N 560.202 3.361 50 10 KGGE COc1cc(C(=O)NCC(=O)NN=Cc2ccc(OC(=O)c3cccc(C)c3)cc2)cc(OC)c1OC 254398706 OEZSICKYVNUWTN-UHFFFAOYSA-N 505.527 3.120 50 10 KGGE CC[C@H](C)[C@H](CI)NS(=O)(=O)CC(C)(C)CN1C(=O)c2ccccc2C1=O 2023039843 WDRQQANDXGLELQ-BBRMVZONSA-N 506.406 3.078 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=NNC(=O)CCc3ccccc3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 2297642467 IRXHUJRVDQRQOD-OFYHDVIGSA-N 550.696 3.434 50 10 KGGE O=S1(=O)C[C@@H](Br)[C@H](OCc2cc(I)ccc2Br)C1 2319222146 AQNWDTINJRNEEH-GHMZBOCLSA-N 509.985 3.131 50 10 KGGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCC2(CC[C@@H](Br)C2)CC1 2287947415 QNNWIEIKPFABSR-FOIQADDNSA-N 501.418 3.370 50 10 KGGE N#CC(C(=O)NN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)=C(O)c1ccc([N+](=O)[O-])cc1 2294970643 GPBDFTBKFDEOPP-MXXWWZHRSA-N 506.474 3.311 50 10 KGGE COC(=O)c1cccc(C(=O)NC(=S)NNC(=O)COc2ccc(C(C)C)cc2Br)c1 10294213 HTUMOEXZAZKHJH-UHFFFAOYSA-N 508.394 3.074 50 10 KGGE COc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(OC)c(Br)c2)cc1Br 100080171 PXHZQLWGUJLABX-UHFFFAOYSA-N 517.199 3.178 50 10 KGGE COc1ccccc1C(=O)NNC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1cccc([N+](=O)[O-])c1)CCC2 101600359 DTFHAYHABYZESF-NLRVBDNBSA-N 505.487 3.050 50 10 KGGE Cc1ccccc1N(CC(=O)NN=Cc1ccc(OCC(=O)NC[C@H]2CCCO2)cc1)S(=O)(=O)c1ccccc1 254617561 YGLHZXYNTGDSEQ-RUZDIDTESA-N 564.664 3.015 50 10 KGGE COc1cc(C(=O)NCC(=O)NN=Cc2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc(OC)c1OC 254631791 LGOJTUGXUDPNQE-UHFFFAOYSA-N 553.484 3.201 50 10 KGGE COc1c(C=NNC(=O)c2cc(=O)n3ccsc3n2)c(C[C@H]2CC(c3ccc(F)cc3)=NO2)c(OC)c2c1OCO2 254826267 IETJIGPAHQYILA-INIZCTEOSA-N 579.566 3.141 50 10 KGGE COc1ccc(C=NNC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c(OC)c1 1083871249 RSZXLFBSCQAOMP-UHFFFAOYSA-N 510.410 3.017 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 1084536544 GYVJAAPUBKRWOA-UHFFFAOYSA-N 543.598 3.075 50 10 KGGE CN1CCN(C2CCC(C(=O)N[C@H](Cc3ccc(O)cc3)C(=O)Nc3ccc(SC#N)cc3)CC2)CC1 1867284712 OSKMNNLUSVKDLD-GMLYINLCSA-N 521.687 3.438 50 10 KGGE CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)[C@H](C)c1nscc1B(O)O 2285030498 KHSQMSCGFRXWEM-OSPHWJPCSA-N 521.448 3.296 50 10 KGGE CC1=C(C#N)C(=O)N(C)C(=O)C1=Cc1cn(-c2ccccc2)nc1-c1ccc(S(=O)(=O)N(C)C)cc1 2314617604 JPWFNUGHQNWXBV-UHFFFAOYSA-N 501.568 3.012 50 10 KGGE CCCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)C(c2ccccc2)c2ccccc2)cc1 14021934 PEPHVXDADUBSGP-UHFFFAOYSA-N 505.596 3.486 50 10 KGGE O=C(NN=Cc1cn(-c2ccccc2)nc1-c1ccccc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 254505965 CMMYQELZNZPRAG-UHFFFAOYSA-N 515.595 3.324 50 10 KGGE CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1csc(B(O)O)c1 2269562077 IHZGDUYKRAHKFS-DEOSSOPVSA-N 506.433 3.340 50 10 KGGE COCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)CC(C)C)cc2)cc1Br 100201944 XIPRCIYAKIBKSG-UHFFFAOYSA-N 551.463 3.408 50 10 KGGE COc1cc(C=NNC(=O)CCNC(=O)c2ccccc2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1 1772720563 QUFFHXXEMUEMLO-UHFFFAOYSA-N 535.553 3.210 50 10 KGGE N#CSc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)cc2)cc1 1866642932 BVNJTPZPNYHKRA-DQEYMECFSA-N 583.713 3.200 50 10 KGGE O=C(COc1ccc(Br)cc1Br)NNC(=O)c1ccc(NC(=O)C2CC2)cc1 12487161 POPPFQGGBQAQQT-UHFFFAOYSA-N 511.170 3.400 50 10 KGGE COCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccccc1C(C)C 14662933 LJPIQAXRAKWQCU-UHFFFAOYSA-N 524.437 3.312 50 10 KGGE O=C(NNc1ncnc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1[N+](=O)[O-])c1ccccn1 40611928 WLBXMRQCSBDDGV-UHFFFAOYSA-N 510.558 3.448 50 10 KGGE COCc1cc(C)nc(OCC(=O)NN=Cc2cc(Br)cc(I)c2O)c1C#N 252638737 YFLDUFPTFOHAQL-UHFFFAOYSA-N 559.158 3.010 50 10 KGGE COc1ccc(C=NNC(=O)CSc2nncn2C)cc1COc1ccc(C(=O)OCC(C)C)cc1 254749082 LSSFJBPHGIOFPB-UHFFFAOYSA-N 511.604 3.458 50 10 KGGE CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1nc(B(O)O)ccc1Cl 2269542365 DDLGGGNRYBNJAX-QFIPXVFZSA-N 507.783 3.307 50 10 KGGE COc1ccc(C(=O)N/N=C/[C@]23CC[C@@H](O)C[C@@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]23O)cc1 118917241 URYMLBRCBBBXTC-VWPBSXCGSA-N 552.668 3.124 50 10 KGGE CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1OCC(=O)NN=Cc1ccc(N(CC)CC)cc1 1565518787 DIXFDAKVRLGJBZ-RUZDIDTESA-N 507.591 3.253 50 10 KGGE C/C(=N/NC(=O)c1ccccc1NS(=O)(=O)c1cccs1)c1ccc(S(=O)(=O)NC2CC2)cc1 2059028335 USNUHNAVIFDRTN-HAHDFKILSA-N 518.642 3.144 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCCCS(=O)(=O)N[C@H](CBr)c1cscn1 2338845591 RSOUULKZOBZLQR-MRXNPFEDSA-N 500.440 3.355 50 10 KGGE O=C(NNc1ncnc(NNC(=O)c2cccc(Cl)c2)c1[N+](=O)[O-])c1ccc(Br)cc1 40657880 BWWZPBJRJGGBAY-UHFFFAOYSA-N 506.704 3.315 50 10 KGGE COc1cc(/C=C(\C#N)C(=O)N2CCOCC2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1Br 101825734 GRQZPMQQMAUPHE-LFIBNONCSA-N 561.385 3.468 50 10 KGGE CC(C)c1ccc(C=NNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1 1084154753 MSXQSIDJFPIGCZ-SANMLTNESA-N 554.694 3.024 50 10 KGGE COc1cc(/C=N/NC(=O)CN2CCOCC2)cc(I)c1OCc1ccccc1Cl 103863971 UIFBTPBDIHMZNG-WYMPLXKRSA-N 543.789 3.315 50 10 KGGE O=C(NN=Cc1ccc(-c2ccccc2C(=O)O)o1)C(=O)NN=Cc1ccc(-c2ccccc2C(=O)O)o1 254310608 XRHSKTNIDSEEDY-UHFFFAOYSA-N 514.450 3.203 50 10 KGGE C[C@H](C(=O)NCCCl)N1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O 1865891299 QFYHZENAMFZJBD-SCSAIBSYSA-N 784.295 3.445 50 10 KGGE CCCC[C@@H](NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccc(SC#N)cc1 1866907960 CAIVEQJKXVTJMV-AOYPEHQESA-N 569.753 3.496 50 10 KGGE CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](C)c1ccc(B(O)O)cc1 2285007207 JXVSGGCKSGWEST-WINIVTDRSA-N 500.404 3.497 50 10 KGGE CC[C@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1ccc(B(O)O)c(C)c1 2289467822 ZBWLOHBTWXDANF-XRHLQHRESA-N 500.404 3.244 50 10 KGGE COc1ccc(C=CC(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2Br)cc1 2313617002 NLHFBGVZZAEVSE-UHFFFAOYSA-N 543.237 3.334 50 10 KGGE O=C(COc1ccc(-c2ccccc2)cc1)NNC(=S)NC(=O)CCC(=O)OCCc1ccccc1 14011532 QMTBWINPUKOTQY-UHFFFAOYSA-N 505.596 3.320 50 10 KGGE CCOC(=O)COc1c(I)cc(/C=C(\C#N)C(=O)N2CCN(c3ccccc3)CC2)cc1OC 1084298972 VYMUUEHEHGFNFM-CPNJWEJPSA-N 575.403 3.497 50 10 KGGE CC[C@@H](C)[C@@H](CI)NS(=O)(=O)CCCCCN1C(=O)c2ccccc2C1=O 2023039729 SPYQBNPCCPPOBR-RHSMWYFYSA-N 506.406 3.222 50 10 KGGE O=C(NN=C1C(=O)N(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c2ccc(Br)cc21)c1cccs1 2297748086 DBPKMLVQDCFACE-CVEARBPZSA-N 552.454 3.230 50 10 KGGE COc1ccc([C@@H](C)NC(=O)C(C#N)=CNc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1OC 2325045105 VFFXWGZTRXMSQK-MRXNPFEDSA-N 535.022 3.075 50 10 KGGE CCOc1cc(C(=O)NN/C(C)=C2/C(=O)N(c3ccc(F)cc3)N=C2CC(=O)OC)cc(OCC)c1OCC 205944602 VWEPNNYSRBRHCN-LFVJCYFKSA-N 542.564 3.496 50 10 KGGE CCOC(=O)/C(C#N)=C\c1ccc(OC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(OCC)c1 206291475 ZHMXWGGZFODJQR-VBKFSLOCSA-N 507.455 3.055 50 10 KGGE COc1c(C[C@@H]2CC(C(=O)NN=Cc3ccccc3F)=NO2)c(Br)c2c(c1OC)OCO2 254508518 PVQDIYSOPCYSBD-GFCCVEGCSA-N 508.300 3.172 50 10 KGGE O=C(NN=Cc1cccc(Br)c1)c1nonc1C(=O)NN=Cc1cccc(Br)c1 1084323015 SFLPHFDWHISDTH-UHFFFAOYSA-N 520.141 3.122 50 10 KGGE Nn1c(SCCCC(=O)N/N=C/c2cc(Br)cc(Br)c2O)nnc1-c1ccncc1 104768510 INEYVBKBIONLAZ-AUEPDCJTSA-N 555.256 3.307 50 10 KGGE CC1=NN(c2ccccc2)C(=O)/C1=C\NNC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 141656502 LRVMIIFNKQFGQJ-ZORYZVDBSA-N 510.510 3.293 50 10 KGGE O=C(NN=Cc1ccc(OCC(=O)N2CCOCC2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 254384734 FNJXWEXMINPKNL-UHFFFAOYSA-N 512.610 3.246 50 10 KGGE CCN(CC)c1c(C=NNc2nc(SCC(=O)NNC(=O)c3ccccc3)n[nH]2)c(C)nn1-c1ccccc1 1084359643 OBUWBTQFFTXQEI-UHFFFAOYSA-N 546.661 3.144 50 10 KGGE C#Cc1cccc(COCCOCCOCCOCCOCCOC(=O)Oc2ccc([N+](=O)[O-])cc2)c1 2060424373 RIVUWIWSXOFRQV-UHFFFAOYSA-N 517.531 3.375 50 10 KGGE CC[C@@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1ccc(C)c(B(O)O)c1 2296180854 SGZUUADWSPITSG-CLYVBNDRSA-N 500.404 3.244 50 10 KGGE COc1ccc(C2=C(C#N)C(=O)N([C@H]3CCS(=O)(=O)C3)C(=O)C2=Cc2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 2314646913 UKJLJUDJAOWWIS-LJAQVGFWSA-N 739.832 3.485 50 10 KGGE CSCC[C@H](NC(=O)COc1ccccc1)C(=O)OCC(=O)/C(C#N)=C1\Sc2ccccc2N1C 13109099 GQMPYUVGCHMNQG-NWUSPQHDSA-N 511.625 3.393 50 10 KGGE COc1cc(OC)cc(C(=O)NCc2ccc(S(=O)(=O)NC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)c1 1858955590 ZSCFBVDASAYXAH-UHFFFAOYSA-N 515.500 3.019 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCC[C@@H]2CC[C@@H](Br)C[C@H]21 2167024990 XAOLIIYOWGXXNI-YOZRSPHLSA-N 501.418 3.369 50 10 KGGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NC[C@]1(F)CC[C@H](CBr)CC1 2178589255 OZPUDYJLIKUOBZ-JSNMRZPZSA-N 507.397 3.224 50 10 KGGE NNC(=O)[C@H]1CC[C@@H](COc2c(I)cc(Cl)cc2I)C1 2181784050 QTKMNQUXWZVMFN-SFYZADRCSA-N 520.536 3.334 50 10 KGGE O=C(COc1ccccc1Cl)NNC(=S)NC(=O)COc1ccc(Br)cc1Cl 13978769 BMWFYZSICCCYLV-UHFFFAOYSA-N 507.193 3.236 50 10 KGGE CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccccn2c1C(=O)NN=Cc1ccc(OC)cc1 252642742 ZPDFRIFDODLTCA-UHFFFAOYSA-N 505.618 3.079 50 10 KGGE CO[C@H]1C[C@@H](O[C@@H]2[C@H](O)C[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]5[C@H]4C[C@@H](O)[C@]4(C)[C@H](C6=CC(=O)OC6)CC[C@]54O)C3)O[C@@H]2Cl)O[C@H](C)[C@@H]1O[C@@H]1C[C@H](O)[C@@H](O)[C@H](C)O1 1082872770 VYRQXURTIBZLAW-NKASEQQWSA-N 815.394 3.049 50 10 KGGE N#C[C@H](O)c1cc(I)cc(I)c1I 1951381779 PMUGIWWBDYAONF-ZETCQYMHSA-N 510.838 3.057 50 10 KGGE COc1cc(C=NNC(=O)CN2CCOCC2)c(Br)cc1OCc1ccc(I)cc1 1084138007 CFFVWWYYNLFJNN-UHFFFAOYSA-N 588.240 3.424 50 10 KGGE COc1ccc(C=NNC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1[N+](=O)[O-] 1084405904 SXCCYQFQLFXCSD-UHFFFAOYSA-N 500.508 3.397 50 10 KGGE COC1(OC)[C@]2(Cl)[C@H](C(=O)O)[C@H](C(=O)Nc3cccc([N+](=O)[O-])c3)[C@]1(Cl)[C@@H](Cl)[C@H]2Cl 1615948023 BEIGYCBJFWAKAB-VEXUOFPXSA-N 502.134 3.037 50 10 KGGE CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1scc(C)c1B(O)O 2268639802 RZDJPJPUUHOVTN-LMKMVOKYSA-N 506.433 3.306 50 10 KGGE COc1cc(C=C(C#N)C(=O)NCc2ccco2)ccc1OC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 2314738942 XWKXSWIKVWCHGR-UHFFFAOYSA-N 544.476 3.011 50 10 KGGE C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3/C=C(/C#N)C(=O)N[C@H]3CCS(=O)(=O)C3)c2)C1 256024877 JCZCLOGTNJZXAR-KEBAAXGZSA-N 607.758 3.416 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 1084061290 TVIKCQBGLKRJCN-UHFFFAOYSA-N 500.508 3.397 50 10 KGGE CC[C@@](C)(NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccc(SC#N)cc1 1866909223 PDLOTAISLYTDLH-YIXXDRMTSA-N 555.726 3.106 50 10 KGGE NNC(=O)c1sncc1COc1c(I)cc(I)cc1I 2173344256 OXPTXEWAEGXITN-UHFFFAOYSA-N 626.983 3.139 50 10 KGGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1[C@@H](CBr)C[C@H]2CCCC[C@H]21 2358965765 HTQUTEUSYMCAFX-GEPFMOHWSA-N 501.418 3.369 50 10 KGGE Cc1cc(OCC(=O)NNC(=S)NC(=O)c2ccccc2Br)ccc1Br 12500916 NMKIHRKGKLMORF-UHFFFAOYSA-N 501.200 3.235 50 10 KGGE O=C(COc1ccc(Cl)cc1Cl)NC(=S)NNC(=O)c1ccccc1I 100077972 OZCXWAWZNYAJEU-UHFFFAOYSA-N 524.167 3.313 50 10 KGGE CCc1ccc(OCC(=O)NNC(=O)c2cccc(I)c2)c(Br)c1 100449576 LGCFBGCHHHNTLS-UHFFFAOYSA-N 503.134 3.456 50 10 KGGE C=C(C)C(=O)OC[C@H](O)COCCC[Si](C)(C)O[Si](C)(C)CCCOC[C@@H](O)COC(=O)C(=C)C 222249743 IFPAGIODCZNPQG-FGZHOGPDSA-N 534.795 3.187 50 10 KGGE O=C(c1cc(I)ccc1Br)N1CCN(CCBr)CC1 232487697 WXKBNRQUOILWKR-UHFFFAOYSA-N 501.988 3.206 50 10 KGGE Cc1nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)c1C=NNC(=O)CSCC(=O)Nc1ccccc1 1083948731 SOBMRABCYZVBHI-UHFFFAOYSA-N 511.520 3.128 50 10 KGGE CCOc1ccc([C@H](O)CCC(=O)N/N=C\c2cc(I)c(OCC(=O)O)c(OC)c2)cc1 100237587 ITXVRIOFHKGSHZ-HUTJOEHLSA-N 556.353 3.126 50 10 KGGE O=C(NNC(=O)c1ccc(C(=O)NNC(=O)c2ccc(Br)cc2)cc1)c1ccc(Br)cc1 104661465 LJVLQUCNOYBUBG-UHFFFAOYSA-N 560.202 3.361 50 10 KGGE Cc1ccc(C)c(OCC(=O)NCc2ccc(S(=O)(=O)NC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)c1 1858956972 BBLQKPNGKSKVEF-UHFFFAOYSA-N 513.528 3.384 50 10 KGGE C/C(=N/NC(=O)c1c[nH]ccc1=NS(=O)(=O)c1cccs1)c1cccc(NS(=O)(=O)c2ccccc2)c1 2059028391 DLMVKSBPQYUXID-ONUIUJJFSA-N 555.663 3.321 50 10 KGGE CCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H]2C1 39324937 RZRDFODEJHFYPL-RNWIMVQKSA-N 504.550 3.269 50 10 KGGE CCc1ccc(OCC(=O)NNC(=S)NC(=O)CCC(=O)OCCCc2ccccc2)c(Br)c1 100113059 BENGVTNASVSAMG-UHFFFAOYSA-N 550.475 3.368 50 10 KGGE COc1cc(C(=O)NCCC(=O)N/N=C/c2ccc(OC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)cc(OC)c1OC 100869956 UOQWYBJCTMBFFS-VTNSRFBWSA-N 595.605 3.228 50 10 KGGE O=C(O)c1cc(NC(=S)Nc2cccc(B(O)O)c2)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 196048040 MYWYMZGFYKLMMN-UHFFFAOYSA-N 526.335 3.457 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=NNC(=O)CCc3ccccc3)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 254861874 IRXHUJRVDQRQOD-QWONWXRCSA-N 550.696 3.434 50 10 KGGE C=CCc1cc(C=NNC(=O)CN2CCOCC2)ccc1OCc1ccc(I)cc1 1084048192 JFAPDCIBOBUDIK-UHFFFAOYSA-N 519.383 3.381 50 10 KGGE N#CSc1ccc(NC(=O)[C@H](CO)NC(=O)CCC(=O)N2CCC[C@H]2c2nc3ccccc3s2)cc1 1867045917 MRLQAXXAXRNELP-PMACEKPBSA-N 523.640 3.429 50 10 KGGE COC(=O)c1c(C)c(B(O)O)c(C)c(N2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)c1C 1887517909 PIZYWLNGTHBNMR-UHFFFAOYSA-N 528.414 3.149 50 10 KGGE COc1ccc2cc(C(=O)N3CCC(C(=O)NCCCOC(=O)C(C#N)=Cc4ccc(N(C)C)cc4)CC3)c(=O)oc2c1 2053639713 QDKDBMCYKUCRRV-UHFFFAOYSA-N 586.645 3.376 50 10 KGGE CO[C@@]1(c2ccc(/C=C/C(=O)O)c(OCc3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3)c2Cl)OOC12C1CC3CC(C1)CC2C3 2333056115 JFWALFQHZZNOTI-YPEKKEMESA-N 675.127 3.151 50 10 KGGE COc1cc(C(=O)NNC(=S)NC(=O)c2cccc(OCCOc3ccccc3)c2)cc(OC)c1OC 14041100 DFWWCHKQRYEJNI-UHFFFAOYSA-N 525.583 3.120 50 10 KGGE O=C(COc1ccc(Cl)cc1Cl)NNc1ncnc(NNC(=O)c2ccccc2F)c1[N+](=O)[O-] 40658203 GWVBXTHJYFPXRY-UHFFFAOYSA-N 510.269 3.110 50 10 KGGE Nn1c(SCC(=O)N/N=C/c2ccc(Cl)cc2Cl)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 58989050 JOIHTGTZXDEUGV-QPSGOUHRSA-N 511.307 3.025 50 10 KGGE CCN(CC)S(=O)(=O)c1cccc(N2C(=O)/C(=C/NNC(=O)c3cccs3)c3ccccc3C2=O)c1 103004030 FIIITXVRQOMMHE-LTGZKZEYSA-N 524.624 3.241 50 10 KGGE O=C(O)COc1c(Br)cc(C=NNC(=O)CC[C@H](O)c2ccccc2)cc1I 1084371910 YKWUDMQEUMPVFJ-INIZCTEOSA-N 561.170 3.481 50 10 KGGE COc1cc(C=NNC(=O)CCNC(=O)c2ccccc2Br)cc(Br)c1OC 1772719732 QKRMAJVCZLNPIZ-UHFFFAOYSA-N 513.186 3.499 50 10 KGGE CC(C)(C)OC(=O)N1CCN(c2cc(CNC(=O)OCC3c4ccccc4-c4ccccc43)cc(B(O)O)c2)CC1 1887522310 STGOPOCAJZPMAD-UHFFFAOYSA-N 557.456 3.462 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=NNC(=O)c3ccccc3F)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 2297642614 VOLDYLFKUZIQBG-WGOVGHMOSA-N 540.632 3.254 50 10 KGGE O=C(CCC(=O)Nc1ccccc1)NNC(=S)NC(=O)COc1ccc2ccccc2c1Br 100079227 KLXBROASITXWOX-UHFFFAOYSA-N 529.416 3.422 50 10 KGGE CCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(NNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2[N+](=O)[O-])cc1 101483904 AKWNKGJETLCCKV-UHFFFAOYSA-N 564.968 3.477 50 10 KGGE COc1cccc(C=NNC(=O)c2cccc(Cl)c2NS(=O)(=O)c2cccs2)c1OCC(=O)O 1081159542 JHVNXDSJFPZFME-UHFFFAOYSA-N 523.976 3.438 50 10 KGGE CCOc1cc(C=NNC(=O)CN2CCOCC2)ccc1OCc1ccc(I)cc1 1084063339 SOUIBGUPPGMJQY-UHFFFAOYSA-N 523.371 3.051 50 10 KGGE Cc1cccn2c(=O)c(C=C(C#N)C(=O)N[C@H]3CCS(=O)(=O)C3)c(Oc3ccc(Cl)cc3Cl)nc12 2297469743 NGZPKOZBRUONPB-INIZCTEOSA-N 533.393 3.312 50 10 KGGE O=C(NNc1ncnc(NNC(=O)c2ccccc2Br)c1[N+](=O)[O-])c1cccc(Cl)c1 40658352 HCHNOXDJRKKKGS-UHFFFAOYSA-N 506.704 3.315 50 10 KGGE COc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(C)c(Br)c2)cc1I 100078862 XROMZXOMOXUKRI-UHFFFAOYSA-N 548.200 3.320 50 10 KGGE COc1cc(C=NNC(=O)CN(c2ccccc2Cl)S(C)(=O)=O)cc(Br)c1OC 1083999842 HPPWXJSGUVDNDK-UHFFFAOYSA-N 504.790 3.036 50 10 KGGE Cc1cc(Br)cc(Br)c1OCC(=O)NNC(=O)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1 100155044 YDSXXGAIPFPRLV-LLVKDONJSA-N 531.157 3.422 50 10 KGGE O=C(O)[C@H](CCCCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br 253495903 VDVFUGCEVPMQPA-WMGXFZMZSA-N 758.096 3.166 50 10 KGGE C[C@H]1[C@H](OC(=O)CCC(=O)NCCc2ccc(O)c(O)c2)O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 253624528 LBQUZEGPLOWJBH-WZRPYEHJSA-N 519.591 3.288 50 10 KGGE COc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2COc2ccc(F)cc2)ccc1OCc1ccc(F)cc1 254733342 UXRVEWQMLYKXOG-UHFFFAOYSA-N 576.520 3.441 50 10 KGGE CC[C@@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1cccc(B(O)O)c1 2283960503 YTRVKVDATIHBOV-XHCCPWGMSA-N 500.404 3.278 50 10 KGGE Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NN=C[C@]34CC[C@@H](O)C[C@]3(O)CC[C@@H]3[C@@H]4CC[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@@]34O)C2)cc1 254297130 KLYYCWJVKBHYCS-BAEOCJSVSA-N 683.868 3.211 50 10 KGGE CCOc1cc(C=NNC(=O)CN2CCOCC2)cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 1084023632 JYOFXRDNUMYKFM-UHFFFAOYSA-N 599.338 3.081 50 10 KGGE Nn1c(SCCCC(=O)NN=Cc2cccc(Cl)c2)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1084271719 AZDKPQWTTNCAMY-UHFFFAOYSA-N 504.916 3.151 50 10 KGGE O=C(N[C@@H](C(=O)N/N=C/c1cc(Br)cs1)c1n[nH]c(=O)c2ccccc12)c1ccccc1 27519310 LGCUFOCWESCISA-CCYMUMOUSA-N 510.373 3.369 50 10 KGGE O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 253565882 IHLLJQRMJZRFOW-WYMPLXKRSA-N 504.488 3.388 50 10 KGGE O=S(=O)(C[C@@H](Br)c1cc(Br)ccc1I)N1CCOCC1 2145644232 YEWBNOMRGRVKQV-LLVKDONJSA-N 539.027 3.152 50 10 KGGE Cc1cc(Br)cc(Br)c1OCC(=O)NC(=S)NNC(=O)c1cccs1 12572731 IHOSAMMTTBAELY-UHFFFAOYSA-N 507.229 3.296 50 10 KGGE O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)N/N=C/c1ccc(O)cc1 58885479 PWPBIESVIGDCEG-ZVHZXABRSA-N 502.390 3.496 50 10 KGGE Cc1cc(Br)cc(Br)c1OCC(=O)NNC(=S)NC(=O)c1ccc(F)cc1 100076388 KYGUYKVRAXVVOM-UHFFFAOYSA-N 519.190 3.374 50 10 KGGE CCOc1ccc(C(C)=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCCc3ccccc32)c(OCC)c1 254757510 VCEBIYJOWOXVNS-UHFFFAOYSA-N 545.604 3.137 50 10 KGGE COCCCNC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1 2314476265 LSTSXJJVAABXLU-SZPZYZBQSA-N 563.680 3.397 50 10 KGGE CCOC(=O)[C@@H]1CCC/C1=N/NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1 6547691 AXWJFTIPLITRHJ-GQEFARFYSA-N 522.421 3.480 50 10 KGGE COc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccc(C)c(Br)c1 9696128 VITVOCGALKUXJK-UHFFFAOYSA-N 501.200 3.478 50 10 KGGE COc1cc(OC)c(Nc2ncnc(NNC(=O)Cc3ccc([N+](=O)[O-])cc3)c2[N+](=O)[O-])cc1Cl 40659238 GRCVAOZKXIDUGJ-UHFFFAOYSA-N 503.859 3.393 50 10 KGGE Cc1ccccc1OCC(=O)NNC(=S)NC(=O)COc1c(C)cc(Br)cc1Br 100081488 ZEYIAPUZOJHEIQ-UHFFFAOYSA-N 545.253 3.308 50 10 KGGE C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3/C=C(/C#N)C(=O)N[C@@H]3CCS(=O)(=O)C3)c2)C1 101014146 JCZCLOGTNJZXAR-TXVHCKCLSA-N 607.758 3.416 50 10 KGGE O=C(OCc1ccccc1)N1C[C@@H](CI)O[C@H](CI)C1 118651936 MYBQOGMLRAPBFM-CHWSQXEVSA-N 501.102 3.263 50 10 KGGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NC[C@H]1CC12CCC(Br)CC2 2164497958 RFCANSRGBMMVAT-OWPAPZOKSA-N 501.418 3.274 50 10 KGGE Cc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1I 100083580 KSDRSNBOIKKEGZ-UHFFFAOYSA-N 518.720 3.111 50 10 KGGE COCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(Cl)cc2C)cc1Br 100201816 GSROWTQWSOCCGL-UHFFFAOYSA-N 530.828 3.151 50 10 KGGE CCN(CC)c1ccc(C=NNC(=O)CCCSc2nnc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)cc1 1083953836 QAPUURSMFDGQMA-UHFFFAOYSA-N 541.594 3.344 50 10 KGGE C=CCOc1c(I)cc(C=NNC(=O)COc2nc(C)cc(COC)c2C#N)cc1OC 1084168413 SZEKDHRSBWVWCC-UHFFFAOYSA-N 550.353 3.115 50 10 KGGE CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](C)c1cccc(B(O)O)c1 2283987017 IGYAKCPTXRRDPN-CUMRGQLISA-N 500.404 3.497 50 10 KGGE CC(CBr)(CBr)NS(=O)(=O)CCCCCCN1C(=O)c2ccccc2C1=O 2301118077 WZMCGZMLVBUWLK-UHFFFAOYSA-N 524.275 3.311 50 10 KGGE COc1cc(/C=N/NC(=O)CCCNC(=O)c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 33959078 IZKMXFGDNKAADN-OGLMXYFKSA-N 504.499 3.483 50 10 KGGE COc1ccc(C(=O)NCC(=O)NN=Cc2ccc(OC(=O)c3ccc(C)cc3)c(OC)c2)cc1OC 254400635 NHEIVKADIRDXJA-UHFFFAOYSA-N 505.527 3.120 50 10 KGGE CCN(CC)C(=O)COc1ccc(/C=N\NC(=O)[C@@H](C)n2cnc3sc4c(c3c2=O)CCCC4)cc1 1860774161 PBHBUZULZNOSCN-RYPKJOHWSA-N 509.632 3.295 50 10 KGGE CCOc1cc([C@H]2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccn2)ccc1OCC(=O)N(CC)CC 1865707555 ZJWKSLGYFPWQSI-VWLOTQADSA-N 502.575 3.440 50 10 KGGE CCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2C)cc1 13976310 SGIHMGOIYUMIPF-UHFFFAOYSA-N 507.410 3.211 50 10 KGGE O=C(N/N=C1/C(=O)N(CCN2C(=O)c3ccccc3C2=O)c2ccccc21)c1cc2ccccc2cc1O 59166542 TTXFMGIKMSHMGC-QCWLDUFUSA-N 504.502 3.322 50 10 KGGE COCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccc(Cl)c(C)c1 100203179 CFUIBUAKKBYEMQ-UHFFFAOYSA-N 530.828 3.151 50 10 KGGE O=C(NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(F)c(F)c2)cc1)Oc1ccc([N+](=O)[O-])cc1F 1859007399 IDNVKXSOHOHKME-UHFFFAOYSA-N 523.445 3.462 50 10 KGGE CCc1nn(Cc2ccccc2)c2c1[C@H](c1ccc(OCCN3CCOCC3)c(OC)c1)C(C#N)=C(N)O2 1865687484 SFDCBXIVCXSIGT-AREMUKBSSA-N 515.614 3.432 50 10 KGGE O=C(CN1C(=O)/C(=N/NC(=O)c2ccc(I)cc2)c2ccccc21)Nc1ccccc1 1513787 XANFXWLMCABCJU-YYADALCUSA-N 524.318 3.411 50 10 KGGE CC(=NOCC(=O)NN=C1C(=O)N(CN2CCN(C)CC2)c2ccc(Br)cc21)c1ccc(Br)cc1 254627243 QVEFUHIIYIUWOX-UHFFFAOYSA-N 606.319 3.024 50 10 KGGE C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)SC1=NNC(=O)c1ccccc1O 1772718900 VLPBIMWWCOQUDP-QGZVFWFLSA-N 503.378 3.314 50 10 KGGE CCc1ccc(OCC(=O)NC(=S)NNC(=O)COc2ccc(Cl)cc2C)c(Br)c1 13978599 QSCYBHCJOXEDMQ-UHFFFAOYSA-N 514.829 3.453 50 10 KGGE CCCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccccc2OC)cc1Br 14041448 VOTRMYGMIYLOLT-UHFFFAOYSA-N 510.410 3.351 50 10 KGGE CCOC(=O)C1=c2s/c(=C/c3ccc(Br)cc3)c(=O)n2C(N)=C(C#N)[C@H]1c1ccc(Br)cc1 102808629 TXAXKSVRPNHHRV-WAGPWIPHSA-N 587.293 3.426 50 10 KGGE CCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)CNC(=O)c3ccc(OC)c(OC)c3)cc2)cc1 254557098 GLXPEGLSARZLQC-UHFFFAOYSA-N 505.527 3.202 50 10 KGGE CCOc1ccc(C=NNC(=O)COc2ccc(OC)cc2)cc1CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 254598313 UJILCRAQARTGLR-PKTZIBPZSA-N 530.625 3.404 50 10 KGGE C/C(=N\NC(=O)c1ccncc1NS(=O)(=O)c1cccs1)c1cccc(S(=O)(=O)N2CCCCC2)c1 2059028387 DBRXFTNHPZDJQU-KOEQRZSOSA-N 547.684 3.273 50 10 KGGE CC1(C)OCCN(S(=O)(=O)CCCCCCN2C(=O)c3ccccc3C2=O)[C@H]1CBr 2364204890 HIZOCQWJZOVZBA-SFHVURJKSA-N 501.443 3.047 50 10 KGGE O=C(NN=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C(=O)Nc1ccccc1C(=O)N1CCOCC1 254895451 OORAMUVKKZWHNF-UHFFFAOYSA-N 540.555 3.240 50 10 KGGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NC[C@]1(F)CC[C@@H](CBr)CC1 2178583000 OZPUDYJLIKUOBZ-XMCHAPAWSA-N 507.397 3.224 50 10 KGGE COc1cc(C=NNC(=O)C(=Cc2ccc3c(c2)OCO3)NC(=O)c2ccccc2)ccc1OC(C)=O 2295482979 LODWNJJETJMPPH-UHFFFAOYSA-N 501.495 3.270 50 10 KGGE CC(C)COC(=O)c1ccc(NC(=O)CN2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2C[C@H]3[C@@H](Br)[C@H]2Br)cc1 97948179 GYWXSICAJPQQMS-QZWWMMCMSA-N 556.251 3.216 50 10 KGGE O=C(NNC(=S)NC(=O)c1ccccc1I)c1ccc(NC(=O)c2ccccc2)cc1 100098918 LOUGXCZSAMFRHU-UHFFFAOYSA-N 544.374 3.493 50 10 KGGE CCOc1ccc(-n2c(C)cc(C=NNC(=O)CN(C)S(=O)(=O)c3ccc(NC(C)=O)cc3)c2C)cc1 1084183430 QYCFMWNBEWDITA-UHFFFAOYSA-N 525.631 3.222 50 10 KGGE O=C(NCCNS(=O)(=O)N1CCC(Br)CC1)OCC1c2ccccc2-c2ccccc21 1956265751 VDCCGSAHCIFUGA-UHFFFAOYSA-N 508.438 3.219 50 10 KGGE CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)[C@@H](C)c1nscc1B(O)O 2283966351 WGVGHUUUQQBACD-UAVUOLJFSA-N 521.448 3.296 50 10 KGGE COc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OCC(=O)NN=Cc1ccccc1OC(=O)c1ccc([N+](=O)[O-])cc1 2296645070 ZHTQWGZMYPMELO-UHFFFAOYSA-N 539.413 3.168 50 10 KGGE O=C(CCC(=O)Nc1ccc(Cl)cc1Cl)NNC(=S)NC(=O)COc1ccccc1Cl 13976904 XSOAGEKEUSRUAP-UHFFFAOYSA-N 503.795 3.466 50 10 KGGE Cc1ccc(C(=O)NNC(=O)CCCC(=O)NNC(=O)c2ccc(C)c(Br)c2)cc1Br 100059794 SNWWBYMEXAWCQT-UHFFFAOYSA-N 554.239 3.221 50 10 KGGE COc1ccc(C(=O)NCC(=O)NN=Cc2ccc(OC(=O)/C=C/c3ccccc3)c(OC)c2)cc1OC 254616004 UFDRMBAWQSAFRA-BUIYRKKXSA-N 517.538 3.211 50 10 KGGE COCCNC(=O)C(=O)NN=Cc1ccc(CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(C)cc2)o1 1084308066 JMUDAVWNZBYPJD-UHFFFAOYSA-N 581.478 3.499 50 10 KGGE O=C(NN=C1C(=O)N(CCN2C(=O)c3ccccc3C2=O)c2ccccc21)c1ccc(Br)cc1 1084436303 JKWIRHLMXNGNIZ-UHFFFAOYSA-N 517.339 3.226 50 10 KGGE COc1cc(C=NNC(=O)CCCNC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 1772719737 QTXICIXJGQEQNX-UHFFFAOYSA-N 549.496 3.391 50 10 KGGE COc1ccc(C2=C(C#N)C(=O)N([C@H]3CCS(=O)(=O)C3)C(=O)C2=Cc2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 2314646843 QXAGQOADQHFCCL-LJAQVGFWSA-N 739.832 3.485 50 10 KGGE N#C/C(=C\c1ccc2c(c1)OCO2)C(=O)NC1CCC(NC(=O)/C(C#N)=C/c2ccc3c(c2)OCO3)CC1 3287783 FMPMISRQQXSBPT-LQGKIZFRSA-N 512.522 3.202 50 10 KGGE CCOC(=O)C1CCN(c2ncnc(NNC(=O)C(c3ccccc3)c3ccccc3)c2[N+](=O)[O-])CC1 40618836 WYYHNXPMFWHNEN-UHFFFAOYSA-N 504.547 3.440 50 10 KGGE COc1cc(C(=O)NNC(=O)COc2c(C)cc(Br)cc2Br)cc(OC)c1OC 100055283 LWFHEDCHAWPPKX-UHFFFAOYSA-N 532.185 3.386 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccc(Br)cc2)oc2c1/C(=N/NS(=O)(=O)c1ccccc1)CCC2 101067269 CNDXTDFNKXIDOH-XIEYBQDHSA-N 545.415 3.444 50 10 KGGE Cc1cccn2c(=O)c(C=C(C#N)C(=O)N[C@@H]3CCS(=O)(=O)C3)c(Oc3ccc(Cl)cc3Cl)nc12 2297469744 NGZPKOZBRUONPB-MRXNPFEDSA-N 533.393 3.312 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCN[C@]1(C(=O)O)C[C@H]2OCCN(C(=O)OC(C)(C)C)[C@@H]2C1 2377097532 DHFQKQFKOOVAAL-MCFFVMPBSA-N 521.702 3.104 50 10 KGGE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NCCCCCCI 703997028 YWEWSBQXAXBLES-UHFFFAOYSA-N 506.406 3.224 50 10 KGGE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CC[C@H](Br)C[C@@H]1C(F)(F)F 2361462814 OSLBPHSWCUMLSB-SWLSCSKDSA-N 511.360 3.429 50 10 KGGE O=C(Cc1nnc(NC(=O)c2ccccc2)s1)NN=Cc1ccc(OS(=O)(=O)c2ccccc2)cc1 252625119 QDQUGRBRIOGKFX-UHFFFAOYSA-N 521.580 3.251 50 10 KGGE Cc1nc(I)c(NC(=O)[C@H]2C[C@@H](Br)C2)c(I)n1 2020165327 OMHSVRZQYICPOE-OLQVQODUSA-N 521.922 3.106 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCNS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2267376142 REHLUXFTCHYJPZ-UHFFFAOYSA-N 524.561 3.232 50 10 KGGE CC(=O)OCCCN1C(=O)C(C#N)=C(C)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N(C)C)c2)C1=O 214429199 VJBATGRWGMWUFN-ONUIUJJFSA-N 587.658 3.335 50 10 KGGE CN(C)C[C@@H](Br)CN(C)C(=O)c1cc(Br)ccc1I 690334216 WAEZRPXZBGCZNL-SNVBAGLBSA-N 504.004 3.451 50 10 KGGE O=C(CSc1n[nH]c(NN=Cc2ccccc2OCc2ccccc2)n1)NNC(=O)c1ccccc1 1084334351 KJHRENVIORJACC-UHFFFAOYSA-N 501.572 3.383 50 10 KGGE CCCOc1ccccc1C(=O)NNC(=S)NC(=O)c1ccc(OC)c(I)c1 14026358 XKJBTNKPBNROAL-UHFFFAOYSA-N 513.357 3.038 50 10 KGGE COCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2c(C)cc(Br)cc2Br)cc1 100197121 JMLSFPHHDWKOLG-UHFFFAOYSA-N 575.279 3.260 50 10 KGGE CCOc1cc([C@@H]2[C@@H]3CN(C(=O)OC(C)(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OCCN1CCOCC1 110054873 QRFNUAULCZTWRZ-SHQCIBLASA-N 574.682 3.457 50 10 KGGE COc1ccc(C(=O)Oc2ccc3ccccc3c2C=NNC(=O)CNS(=O)(=O)c2ccccc2)cc1 254817439 WNEXBOODJJXWMN-UHFFFAOYSA-N 517.563 3.496 50 10 KGGE CC(C)(C)OC(=O)c1cc(B(O)O)cc(N2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)c1 1887511672 PVRKFEOANJMZFH-UHFFFAOYSA-N 528.414 3.393 50 10 KGGE COC(=O)c1cc(Nc2ncnc(NNC(=O)c3ccc(Cl)cc3)c2[N+](=O)[O-])cc(C(=O)OC)c1 40594072 UGKBJBSRBAXOEY-UHFFFAOYSA-N 500.855 3.112 50 10 KGGE Cc1ccc(OCC(=O)NNC(=S)NC(=O)COc2c(C)cc(Br)cc2Br)cc1 100081495 KPKOUOCIIUEXNU-UHFFFAOYSA-N 545.253 3.308 50 10 KGGE CC1(C)CO[C@H](CBr)CN1S(=O)(=O)CCCCCCN1C(=O)c2ccccc2C1=O 2364213890 JVJNDCYVMVZTGQ-MRXNPFEDSA-N 501.443 3.047 50 10 KGGE CC(C)COc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc([N+](=O)[O-])cc2)cc1Br 100194103 HNVHVLQHSJDBGY-UHFFFAOYSA-N 525.381 3.107 50 10 KGGE CCOC(=O)CN1C(=O)C(=NNC(=O)/C(=C/c2ccc(N(C)C)cc2)NC(=O)c2cccc(F)c2)c2ccccc21 254475495 PYNZBTALJJGOEE-PRVHNDKWSA-N 557.582 3.093 50 10 KGGE Cc1cc(Cl)ccc1N(CC(=O)NN=Cc1ccc(N(C)C)c(Br)c1)S(C)(=O)=O 1084420351 ZOJNOERQEHHABH-UHFFFAOYSA-N 501.834 3.393 50 10 KGGE COc1cc(C=NNC(=O)COc2ccc(Br)cc2Br)cc([N+](=O)[O-])c1O 1772752611 VVMIFWSIRDZVGY-UHFFFAOYSA-N 503.103 3.363 50 10 KGGE CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1nc(B(O)O)ccc1Cl 2268642998 IPOVYGVJZYUMEC-WNSKOXEYSA-N 507.783 3.307 50 10 KGGE CCOc1cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)c(O)c(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)c1 2072680 KSVGYZYGTLLGJW-BKHCZYBLSA-N 520.458 3.135 50 10 KGGE COC(=O)c1ccccc1N(C)c1ncnc(NNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1[N+](=O)[O-] 40658682 KYZDFOVMHUGOPT-UHFFFAOYSA-N 501.843 3.258 50 10 KGGE CCOc1ccc(NC(=O)CCC(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2Br)cc1 100080770 SXKBGGRYVDHUTH-UHFFFAOYSA-N 602.305 3.430 50 10 KGGE Cc1ccc2c(c1)/C(=N/NC(=O)CCC(=O)N/N=C1/C(=O)N(CC(C)C)c3ccc(C)cc31)C(=O)N2CC(C)C 100870084 NBXOKWMUNNDXMU-DENOHBPFSA-N 544.656 3.430 50 10 KGGE COCCCNC(=O)/C(C#N)=C\c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1 101013760 LSTSXJJVAABXLU-DCISRPNSSA-N 563.680 3.397 50 10 KGGE COc1cc(C=c2sc3n(c2=O)C(N)=C(C#N)[C@H](c2ccc(OC(C)C)c(OC)c2)C=3C#N)ccc1OC(C)C 254401165 AJWIGLCUBHJZNL-MHZLTWQESA-N 558.660 3.453 50 10 KGGE COc1ccc(NC(=O)COc2ccc(C=NNC(=O)C(=O)Nc3cc(Cl)ccc3OC)cc2)cc1 725389002 IKPKTQSBDHKZLP-UHFFFAOYSA-N 510.934 3.464 50 10 KGGE COc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2cccc3c2OCCO3)c2ccc(C)cc2)cc1OC 725444238 HNOOSAPMPOERKX-UHFFFAOYSA-N 525.583 3.129 50 10 KGGE COc1ccc(C=C(NC(=O)c2ccccc2)C(=O)NN=Cc2ccccc2OCC(=O)O)cc1OC 2293972464 XOJRVFYACJWQEB-UHFFFAOYSA-N 503.511 3.088 50 10 KGGE CC[C@@H](C)[C@H](C(=O)Oc1ccc(C=C(C#N)C(=O)N2CCOCC2)cc1OC)N1C(=O)c2ccccc2C1=O 2314795847 WOCCWBMEHLRTNU-IQGLISFBSA-N 531.565 3.077 50 10 KGGE COCCOc1ccccc1C(=O)NNC(=O)COc1c(C)cc(Br)cc1Br 14659161 XYDYTYNTOMZCKK-UHFFFAOYSA-N 516.186 3.385 50 10 KGGE CC(C)COC(=O)c1ccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1 97948180 GYWXSICAJPQQMS-JIYJMNMHSA-N 556.251 3.216 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2sccc2C)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 1084475831 MLKXEMUKUCTVKP-UHFFFAOYSA-N 518.573 3.328 50 10 KGGE CCc1ccc(OCC(=O)NCCc2ccc(S(=O)(=O)NC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)cc1 1859004709 JVLGRURCFLFFON-UHFFFAOYSA-N 527.555 3.372 50 10 KGGE CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1cc(B(O)O)ccc1F 2283968757 GIZZBIWCUOIKFA-QLXKLKPCSA-N 504.367 3.075 50 10 KGGE COc1ccc(C2=C(C#N)C(=O)N([C@@H]3CCS(=O)(=O)C3)C(=O)/C2=C/c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 205779622 QXAGQOADQHFCCL-PUFQGMHOSA-N 739.832 3.485 50 10 KGGE O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NN=Cc1cc([N+](=O)[O-])ccc1O 252641800 ZFSBOLANYQLVMR-UHFFFAOYSA-N 533.360 3.409 50 10 KGGE COc1ccc(Br)cc1C=NNC(=O)CSc1nnc(-c2ccc(Br)cc2)n1N 1084391407 FPJRNMWDLHUMRZ-UHFFFAOYSA-N 540.241 3.435 50 10 KGGE N#C/C(=C/NCCN/C=C(\C#N)S(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 2157299 NTTHWKNTYPBQCF-LRVMPXQBSA-N 511.412 3.150 50 10 KGGE CC(C)COC(=O)c1ccc(NC(=O)CN2C(=O)[C@@H]3[C@@H]4C[C@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1 102162515 GYWXSICAJPQQMS-UZQUIGCOSA-N 556.251 3.216 50 10 KGGE CCOC(=O)/C(C#N)=C/c1ccc(NC(=O)COCC(=O)Nc2ccc(/C=C(\C#N)C(=O)OCC)cc2)cc1 102942997 TYXVWXXUPHRRFO-JFMUQQRKSA-N 530.537 3.221 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 1084221566 RMINNOAXOYHNCQ-UHFFFAOYSA-N 527.515 3.166 50 10 KGGE CN(C)[C@@H]1CN(C(=O)c2cc(I)ccc2Br)C[C@@H]1Br 2089917677 BRBGSBMZKZRJEI-NWDGAFQWSA-N 501.988 3.203 50 10 KGGE COC1(CBr)CCN(S(=O)(=O)CCCCCCN2C(=O)c3ccccc3C2=O)CC1 2364215503 UTMUBODNIBSTJE-UHFFFAOYSA-N 501.443 3.049 50 10 KGGE CCOC(=O)O[C@@H](C)OC(=O)CNC(=O)[C@@H](CSSC[C@@H](N)CCSC)Cc1ccccc1 34951386 BJCNUZJDFWFVBY-UHOSZYNNSA-N 518.723 3.486 50 10 KGGE CCOC(=O)C1=c2s/c(=C/c3cccc(Br)c3)c(=O)n2C(N)=C(C#N)[C@H]1c1cccc(Br)c1 100563169 XXJZOSXNPJNWJT-SZVPOVDMSA-N 587.293 3.426 50 10 KGGE CN1CCN(C(=O)c2cc(I)ccc2Br)C[C@H]1CBr 687601596 VYTLWAKUEBYPLM-SNVBAGLBSA-N 501.988 3.205 50 10 KGGE O=C(N[C@@H](CS(=O)(=O)C[C@H]1C[C@H]1Br)C(=O)O)OCC1c2ccccc2-c2ccccc21 1893200682 KNMFAOVPMCKLAF-GBLZOACLSA-N 508.390 3.177 50 10 KGGE Cc1ccc(OCC(=O)NC(=S)NNC(=O)COc2ccc3ccccc3c2Br)cc1 12503002 XMIFQRRZHQUIJZ-UHFFFAOYSA-N 502.390 3.390 50 10 KGGE COc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2I)cc1Br 100076917 GLBOFAAEARTJRR-UHFFFAOYSA-N 534.173 3.012 50 10 KGGE N#CCCCN1C(=O)/C(=N\NC(=O)/C(=C/c2ccc3c(c2)OCO3)NC(=O)c2ccccc2)c2ccccc21 101626958 UHJOAVOKNDLFPT-CJVXJPSZSA-N 521.533 3.357 50 10 KGGE CCn1c(SCC(=O)NN=Cc2cc(OC)c(OC(C)=O)c(OC)c2)nnc1-c1ccc(OC)c(OC)c1 254567870 ZZAYBZGODPCABE-UHFFFAOYSA-N 543.602 3.167 50 10 KGGE O=C(NN=Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)c1cccc(S(=O)(=O)N2CCOCC2)c1 254742845 XRKOPZPTKMMMEH-UHFFFAOYSA-N 573.631 3.095 50 10 KGGE C=CCNC(=O)C(=O)NN=Cc1cc(I)c(OCC(=O)Nc2cccc(Cl)c2C)c(OC)c1 1083916879 UXSJEFBJHQPYIE-UHFFFAOYSA-N 584.798 3.031 50 10 KGGE CC(C)(C)[C@@]1(CBr)CCN(S(=O)(=O)C[C@@](C)(F)CN2C(=O)c3ccccc3C2=O)C1 2164486263 FKLNGIOLHMIAPT-LEWJYISDSA-N 503.434 3.474 50 10 KGGE COCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)COc2ccc(Br)c(C)c2)c(OC)c1 40879148 HVEHFJCAOMVVHL-GZTJUZNOSA-N 503.349 3.420 50 10 KGGE CC[C@@H](C)[C@H](C(=O)Oc1ccc(/C=C(\C#N)C(=O)N2CCOCC2)cc1OC)N1C(=O)c2ccccc2C1=O 101830776 WOCCWBMEHLRTNU-WATGVPSWSA-N 531.565 3.077 50 10 KGGE COc1cc(C(=O)N/N=C/c2cc(Br)c(N3CCOCC3)o2)ccc1I 103867442 BDPIEGICFYWZIA-KEBDBYFISA-N 534.148 3.256 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/NC(=O)c3ccccc3F)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 253530992 VOLDYLFKUZIQBG-BNZHXIQHSA-N 540.632 3.254 50 10 KGGE biogenic Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)NN=Cc3ccc(N4CCOCC4)cc3)cc2)cc1 254844823 RMWYRUVKIWNQGA-UHFFFAOYSA-N 506.628 3.416 50 10 KGGE COc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)[C@H]3c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1865687060 ILHDDJHAQAEUNF-AREMUKBSSA-N 517.586 3.127 50 10 KGGE CN(C)CCCN1C(=O)c2ccc(C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)Nc3ccc(SC#N)cc3)cc2C1=O 1866608045 BVKHRXCCZIBCAR-SANMLTNESA-N 571.659 3.493 50 10 KGGE COc1cccc(C=CC(=O)NCc2ccc(S(=O)(=O)NC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)c1 2330172924 HXEVCOKAKNRVAA-UHFFFAOYSA-N 511.512 3.410 50 10 KGGE O=C(NNC(=S)NC(=O)c1cccc(OCCOc2ccccc2)c1)c1ccc(NC(=O)C2CC2)cc1 14041106 LQZTUUBRDXFVNC-UHFFFAOYSA-N 518.595 3.442 50 10 KGGE CCn1c(SCC(=O)NN=Cc2ccc(OC)c(Cn3ccc([N+](=O)[O-])n3)c2)nnc1-c1cc(C(F)(F)F)nn1C 254758278 IACVSJUELOOSMR-UHFFFAOYSA-N 592.564 3.121 50 10 KGGE NNC(=O)CCCCCOc1c(I)cc(Cl)cc1I 311327353 CCMDWXKXXNAJIR-UHFFFAOYSA-N 508.525 3.478 50 10 KGGE COc1ccc(NC(=O)COc2ccc(C=NNC(=O)CN(c3cccc(Br)c3)S(C)(=O)=O)cc2)cc1 1084149152 IVIINJIATPCZRQ-UHFFFAOYSA-N 589.468 3.392 50 10 KGGE O=C(CN1CCOCC1)NN=Cc1cc(Cl)c(OCc2ccc(C(=O)O)cc2)c(Br)c1 1084241089 IKXDIHVHWAMYOB-UHFFFAOYSA-N 510.772 3.162 50 10 KGGE CC[C@](C)(NC(=O)c1ccc2c(c1)C(=O)N(CCCN(C)C)C2=O)C(=O)Nc1ccc(SC#N)cc1 1866610025 JJOVSDDMJXJBLM-SANMLTNESA-N 507.616 3.345 50 10 KGGE NNC(=O)[C@@H]1C[C@@H]1CCCOc1c(I)cc(I)cc1I 2362625083 NLSXGFAMHCKJDY-IONNQARKSA-N 611.987 3.285 50 10 KGGE CC(C)(/N=N/C(C)(C)C(=O)N/N=C1/C(=O)Nc2ccc(Br)cc21)C(=O)N/N=C1/C(=O)Nc2ccc(Br)cc21 33355897 DDQDQVCLRSSYHA-JEIPZWNWSA-N 646.300 3.466 50 10 KGGE COc1cc(/C=C(/C#N)C(=O)N2CCOCC2)ccc1OC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1 207219746 VBCHQDDUROASLI-QNGOZBTKSA-N 537.528 3.481 50 10 KGGE Cc1ccccc1C(=O)NN=C[C@]12CC[C@@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O 254316617 JTBXPVNOEVMCSX-HNVKXZLDSA-N 536.669 3.424 50 10 KGGE COC1(OC)[C@@]2(Cl)[C@@H](Cl)[C@@H](Cl)[C@@]1(Cl)[C@@H](C(=O)O)[C@H]2C(=O)Nc1cccc([N+](=O)[O-])c1 1615948022 BEIGYCBJFWAKAB-OTSLLENHSA-N 502.134 3.037 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N[C@]1(C)C[C@H]2CC[C@H]1C[C@H]2Br 2380917481 GTGNIDODIKFFLM-YRLOBWMVSA-N 501.418 3.272 50 10 KGGE CCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(OCCc3ccccc3)cc2)cc1 14041913 DIYQRISTSKDYJS-UHFFFAOYSA-N 521.595 3.199 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccncc2)oc2c1C(=NNC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC2 1772749809 SFCDMOHJGAYOCG-UHFFFAOYSA-N 523.365 3.047 50 10 KGGE Cc1nc(I)c(NS(=O)(=O)CCC(CCl)CCl)c(I)n1 2178365052 DRFQQGDQJGFVCO-UHFFFAOYSA-N 564.014 3.220 50 10 KGGE O=C(N/N=C/c1ccccc1O)c1ccc(S(=O)(=O)c2ccc(C(=O)N/N=C/c3ccccc3O)cc2)cc1 2912588 XOZNINFGLCIMPA-YAGSLNJISA-N 542.573 3.458 50 10 KGGE COc1ccc(OCC(=O)N/N=C\c2ccc(OC(=O)c3cc(OC)c(OC)c(OC)c3)c(OC)c2)cc1 34988178 PZXWNJVSTMYJNS-MBTHVWNTSA-N 524.526 3.478 50 10 KGGE O=C(NNc1ncnc(N2CCN(c3ccccc3F)CC2)c1[N+](=O)[O-])c1ccccc1Br 40658377 RJZHDUFVAIPVQF-UHFFFAOYSA-N 516.331 3.370 50 10 KGGE COc1ccccc1C(=O)N(NC1=NS(=O)(=O)c2ccccc21)S(=O)(=O)c1ccc2ccccc2c1 103752076 CCCDAMXLUJMOQH-UHFFFAOYSA-N 521.576 3.333 50 10 KGGE CCOC(=O)[C@@H]1CCCN(C(=O)CCC(=O)O[C@@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@]53OO4)C1 227002531 BAICKPYTNGBMML-ZIZZCFAFSA-N 523.623 3.320 50 10 KGGE biogenic O=C(NN=C1C=CC(=NNC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]2[C@@H]1[C@H]1C=C[C@H]2C1)c1ccc([N+](=O)[O-])cc1 254458844 WWCCEFCAVJYMGZ-ZCVTWQBDSA-N 500.471 3.383 50 10 KGGE COc1ccc(C(=O)NN=C[C@]23CC[C@@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@H](C4=CC(=O)OC4)CC[C@]23O)cc1 254832906 URYMLBRCBBBXTC-YQBBTVNCSA-N 552.668 3.124 50 10 KGGE CCOc1cc(C=NNC(=O)CN2CCOCC2)cc(I)c1OCc1ccccc1 1083888103 GOSHASMDFLCHDO-UHFFFAOYSA-N 523.371 3.051 50 10 KGGE C[C@H]1CN(S(=O)(=O)CCCCCCN2C(=O)c3ccccc3C2=O)C[C@H](CCBr)O1 2364217018 SSCHMVVMSOLTPN-IRXDYDNUSA-N 501.443 3.047 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@H](O)CC[C@]34/C=N/NC(=O)c3ccccc3F)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 38151494 VOLDYLFKUZIQBG-HNIDXQFGSA-N 540.632 3.254 50 10 KGGE CCc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(OC)c(Br)c2)c(Br)c1 100088045 DTFSGUKRRPOIJO-UHFFFAOYSA-N 545.253 3.497 50 10 KGGE C[C@@H]1[C@H](OC(=O)CCC(=O)NCCCC(=O)N[C@H](Cc2ccccc2)C(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@]42OO3 504388857 GJLHYGAHXVIOTM-XUFFGUTFSA-N 616.708 3.226 50 10 KGGE biogenic Cc1ccc(S(=O)(=O)N(C)N(C(=O)c2ccc(Cl)cc2)C2=NS(=O)(=O)c3ccccc32)cc1 59503244 MFESBJRPSGSVAI-UHFFFAOYSA-N 503.989 3.475 50 10 KGGE COc1cc(/C=N\NC(=O)CC(=O)N/N=C\c2cc(Br)c(OC)c(OC)c2)cc(Br)c1OC 100869607 SSNAYSMZCQBAKV-OASZVOALSA-N 586.237 3.237 50 10 KGGE COCCCN1C(=O)C(C#N)=C(C)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O 214291253 HHXPOKGAVRZXPJ-DIBXZPPDSA-N 601.685 3.189 50 10 KGGE CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(Cl)c(B(O)O)n1 2269550653 WLLQDPSZMJJHBY-QFIPXVFZSA-N 507.783 3.307 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCC2(CC[C@H](Br)C2)CC1 2287947418 QNNWIEIKPFABSR-YWZLYKJASA-N 501.418 3.370 50 10 KGGE CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1ccc(C)c(B(O)O)c1 2296180856 SGZUUADWSPITSG-MYUZEXMDSA-N 500.404 3.244 50 10 KGGE CC1(C)OCCN(S(=O)(=O)CCCCCCN2C(=O)c3ccccc3C2=O)[C@@H]1CBr 2364204889 HIZOCQWJZOVZBA-GOSISDBHSA-N 501.443 3.047 50 10 KGGE Cc1sc(CNC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)c(B(O)O)c1C 2268612729 KQVADJHQZCURGL-VWLOTQADSA-N 506.433 3.224 50 10 KGGE COc1ccc(C(=O)NC(=S)NNC(=O)c2ccccc2I)cc1Br 100080103 LLHMZOSKFAIDPW-UHFFFAOYSA-N 534.173 3.012 50 10 KGGE C=CCN1C(=O)C(C#N)=C(C)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O 214353500 ANSNNBLLUYWHKE-ITYLOYPMSA-N 569.643 3.338 50 10 KGGE N#C/C(=C/c1c(N2CCN(Cc3ccccc3)CC2)nc2ccccn2c1=O)C(=O)NCc1ccccc1 102988994 IGTVKJCDADFLFI-PLRJNAJWSA-N 504.594 3.240 50 10 KGGE CCOc1cc(C(=O)NN/C(C)=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2CC(=O)OC)cc(OCC)c1OCC 205944636 WWBCGPUFRXCQHB-LFVJCYFKSA-N 569.571 3.265 50 10 KGGE O=C(COc1ccc(C=NNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1)NC[C@H]1CCCO1 725397470 BXFOGQGXWXIVBV-HHHXNRCGSA-N 613.136 3.398 50 10 KGGE Cc1ccc(OCC(=O)NC(=S)NNC(=O)c2ccc(NC(=O)CC(C)C)cc2)c(Br)c1 13979065 DZWAOHJBOHZUAE-UHFFFAOYSA-N 521.437 3.457 50 10 KGGE CC1=NN(c2ccccc2)C(=O)/C1=C/NNC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 38185510 LRVMIIFNKQFGQJ-BIKAFXDYSA-N 510.510 3.293 50 10 KGGE C=CCn1c(CNc2ccc(I)cc2)nnc1S[C@@H](C)C(=O)N/N=C/c1cnn(C)c1 105159142 PDAHFOSVRDXZLE-WUJFOHIQSA-N 550.430 3.045 50 10 KGGE Cc1cccc(Cl)c1OCc1ccc(C=NNc2nc(SCC(=O)NNC(=O)C3CCC3)n[nH]2)o1 1084481998 NUVYPYPDDYJHGS-UHFFFAOYSA-N 517.999 3.424 50 10 KGGE Nn1c(SCCCC(=O)N/N=C/c2cc(Br)c(O)c(Br)c2)nnc1-c1cccnc1 104768613 YMOUHCNGXAISOS-NUGSKGIGSA-N 555.256 3.307 50 10 KGGE N#C/C(=C/Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl 217234312 ZHPDFXVLCXWUGX-SEYXRHQNSA-N 526.358 3.381 50 10 KGGE CN(C)C[C@@H](Br)CN(C)C(=O)c1cc(I)ccc1Br 690330730 CPKNMULBNNLAQY-SECBINFHSA-N 504.004 3.451 50 10 KGGE Cc1c(I)cc(CN2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)cc1B(O)O 1887521053 UPQVVPNKLQPZFK-UHFFFAOYSA-N 582.247 3.346 50 10 KGGE CN1CCN(NC(=O)C(C#N)=C2S[C@H](Cc3ccc(Br)cc3)C(=O)N2c2ccccc2)CC1 2314397126 UXNBVTGVUWBGKT-OAQYLSRUSA-N 526.460 3.154 50 10 KGGE CC(C)(C)[C@H](Oc1c(I)cc(Cl)cc1I)C(=O)NN 395607054 FODZWNMCXVUICE-SNVBAGLBSA-N 508.525 3.333 50 10 KGGE O=C(CN1CCOCC1)NN=Cc1cc(Br)c(OCc2ccc([N+](=O)[O-])cc2)c(I)c1 1083918294 PDMPQZNCSZYQTG-UHFFFAOYSA-N 603.211 3.323 50 10 KGGE COc1ccc(C2=CS/C(=C(/C#N)C(=O)CN3CCN(Cc4ccc5c(c4)OCO5)CC3)N2)cc1OC 22043330 JRWUZKSHKQMNCS-OOAXWGSJSA-N 520.611 3.189 50 10 KGGE CCCCOc1ccccc1C(=O)NC(=S)NNC(=O)c1ccc(OC)c(I)c1 100146466 JXOKGTXZIZENEP-UHFFFAOYSA-N 527.384 3.428 50 10 KGGE CC(=O)OCCCN1C(=O)C(C#N)=C(C)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O 214428002 ORZKOMMOVNEEQF-USHMODERSA-N 629.695 3.106 50 10 KGGE O=C(Cn1nnnc1-c1ccccc1)NN=Cc1cc([N+](=O)[O-])c(N2CCCCC2)cc1N1CCCCC1 252619597 LQSNHDGKMYNOSP-UHFFFAOYSA-N 517.594 3.379 50 10 KGGE Nc1nonc1-n1nnc(C(=O)NN=Cc2cccc(OCc3ccc(F)cc3)c2)c1CN1CCc2ccccc21 254872590 SWVLKVWJECPAJG-UHFFFAOYSA-N 553.558 3.277 50 10 KGGE COc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2ccccc2C(=O)O)c2ccc(C)cc2)cc1OC 725401414 FCEHEXAUDLVGSC-UHFFFAOYSA-N 511.556 3.056 50 10 KGGE CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)CCl)C(C)(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 725442958 IVSKLMCZVIXALA-GNKBHMEESA-N 611.161 3.100 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCCS(=O)(=O)NC[C@@]1(CBr)C[C@H]1C(F)(F)F 2192576184 NDRMCXYQQXSEQE-QAPCUYQASA-N 511.360 3.336 50 10 KGGE CC(C)(C)c1ccc(OCC(=O)NNC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)c(Br)c1 13623244 ISYADZUTTGQXMJ-KRWDZBQOSA-N 502.409 3.322 50 10 KGGE COc1ccc(-c2nn(C)c3c2[C@@H](c2ccc(OCCN4CCOCC4)c(OC)c2)C(C#N)=C(N)O3)cc1 1865686784 ATOCJMKLLWPBPW-DEOSSOPVSA-N 517.586 3.033 50 10 KGGE CSCC[C@@H](NC(=O)c1ccc2c(c1)C(=O)N(CCCN(C)C)C2=O)C(=O)Nc1ccc(SC#N)cc1 1866610370 RZCYLIZKENVDAB-JOCHJYFZSA-N 539.683 3.298 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NCC1(F)CCC(CBr)CC1 2178582997 OZPUDYJLIKUOBZ-JEFDNNSCSA-N 507.397 3.224 50 10 KGGE CC(C)(C)c1cc(Br)ccc1OCC(=O)NNC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 13623277 COGAGQMHAUCPIR-QGZVFWFLSA-N 502.409 3.322 50 10 KGGE COc1ccc(C(=O)NC(=S)NNC(=O)CCC(=O)Nc2cccc(Cl)c2C)cc1I 100078766 KUJQGGTYEUUYHP-UHFFFAOYSA-N 574.828 3.316 50 10 KGGE COc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(Cl)cc2Br)cc1I 100102990 MGDYTPJEIUZVMT-UHFFFAOYSA-N 598.644 3.430 50 10 KGGE COCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccc(OC)c(Br)c1 100203320 XKLRVQUUXODFAL-UHFFFAOYSA-N 561.252 3.195 50 10 KGGE Cc1cc(B(O)O)sc1CNC(=O)[C@@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21 2269566691 LBBYKOWHDUARSJ-HSZRJFAPSA-N 506.433 3.306 50 10 KGGE C/C(=C(\C(=O)N(N)c1nc2ccccc2s1)C(=O)C(F)(F)F)N1CCN(Cc2ccc3c(c2)OCO3)CC1 2264132 FGMBHECNZGCWAE-RCCKNPSSSA-N 547.559 3.455 50 10 KGGE CC(C)OC(=O)NN(C(=O)OC(C)C)[C@@H]1C=C(C(=O)NCC(N)=O)C[C@@H](OC(=O)Nc2ccccc2)[C@H]1OC(=O)Nc1ccccc1 4221656 KVVGLNAXEWSXIN-MZKUHISZSA-N 654.677 3.418 50 10 KGGE Cc1cccc(C(=O)Nc2ccc(C(=O)NNC(=S)NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)c1 100077723 GRJFPUHYABRLQM-UHFFFAOYSA-N 522.499 3.013 50 10 KGGE O=C(N/N=C/c1ccc(Br)cc1)c1nonc1C(=O)N/N=C/c1ccc(Br)cc1 105651135 PWLCPZBYYAGIQC-VGENTYGXSA-N 520.141 3.122 50 10 KGGE Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O 170080103 KZKYYGSZDVZKNJ-XDSPWSPCSA-N 603.887 3.064 50 10 KGGE COc1cc(C=NNC(=O)[C@H](C)Sc2nnnn2-c2ccccc2)ccc1OS(=O)(=O)c1ccc(F)cc1 252614921 JNGCUYNFAUNEQV-INIZCTEOSA-N 556.601 3.209 50 10 KGGE CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2ccc(N(C)C)cc2)Cc2ccccc2)cc1 254310830 YOXIKJFDXCZRMR-UHFFFAOYSA-N 507.616 3.052 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCN[C@]1(C(=O)O)CN(Cc2ccccc2)[C@]2(CCOC2)C1 2377095146 FVALFPCAIUINFY-RPWUZVMVSA-N 511.710 3.371 50 10 KGGE CCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(OCC(C)C)c(Br)c2)cc1 100194288 VLAZECVZZOAFQO-UHFFFAOYSA-N 552.447 3.375 50 10 KGGE COCCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc2ccccc2c1Br 100199629 AFPLMODZLKNBSQ-UHFFFAOYSA-N 532.416 3.342 50 10 KGGE O=C(NNc1ncnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1[N+](=O)[O-])c1ccc(Cl)cc1Cl 101493544 MUCHMJKBXPYIMU-UHFFFAOYSA-N 546.371 3.499 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2ccc(OCC(=O)NC(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 263622343 PLVMTYQLNBRKQG-UHFFFAOYSA-N 552.653 3.253 50 10 KGGE COC(=O)c1ccc(C(=O)NNC(=O)COc2c(C)cc(Br)cc2Br)cc1 10454807 DULQSUZGFPANQS-UHFFFAOYSA-N 500.143 3.147 50 10 KGGE Cc1ccc(NC(=O)CCC(=O)NNC(=S)NC(=O)CCC(=O)OCCCc2ccccc2)c(C)c1 13999280 JSTGHIZJQPTNSU-UHFFFAOYSA-N 512.632 3.000 50 10 KGGE CCCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)CCC(=O)NCc1ccccc1 100189073 QJMPJQGTUPQJOD-UHFFFAOYSA-N 535.464 3.360 50 10 KGGE CCN(CC)c1ccc(/C=N/NC(=O)CCCSc2nnc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)cc1 104767787 QAPUURSMFDGQMA-MFKUBSTISA-N 541.594 3.344 50 10 KGGE CCOc1ccccc1N(CC(=O)NN=Cc1cc([N+](=O)[O-])ccc1N1CCOCC1)S(=O)(=O)c1ccccc1 1084579800 IIEKJNQRYINOOK-UHFFFAOYSA-N 567.624 3.176 50 10 KGGE N#CC(=Cc1c(N2CCN(Cc3ccccc3)CC2)nc2ccccn2c1=O)C(=O)NCc1ccccc1 2296846633 IGTVKJCDADFLFI-UHFFFAOYSA-N 504.594 3.240 50 10 KGGE COc1cc(C=C(C#N)C(=O)N2CCOCC2)ccc1OC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1 2314795825 VBCHQDDUROASLI-UHFFFAOYSA-N 537.528 3.481 50 10 KGGE C[C@@H](Br)C[C@@H]1COCCN1S(=O)(=O)CCCCCCN1C(=O)c2ccccc2C1=O 2364218300 YNXVVARWKRAYPB-IAGOWNOFSA-N 501.443 3.047 50 10 KGGE Cc1cc(Br)ccc1OCC(=O)NC(=S)NNC(=O)c1ccc(NC(=O)CC(C)C)cc1 13979085 XQPBNVLWUFVXCI-UHFFFAOYSA-N 521.437 3.457 50 10 KGGE COc1cc(/C(O)=N/NC(=O)CCCNC(=O)c2ccccc2Br)cc(Br)c1O 100869570 LDLUNXRZAWLUBZ-UHFFFAOYSA-N 529.185 3.472 50 10 KGGE CC(=NNC(=O)c1nnn(-c2nonc2N)c1COc1ccccc1)c1ccc(OC(=O)c2ccccc2)cc1 254514774 XMBAWMXIYJMBCQ-UHFFFAOYSA-N 538.524 3.185 50 10 KGGE COc1c(Br)c(C[C@H]2CC(C(=O)NN=Cc3ccccc3F)=NO2)c(OC)c2c1OCO2 254827433 YKHKXJRRXBHSCC-LBPRGKRZSA-N 508.300 3.172 50 10 KGGE Cc1ccc(S(=O)(=O)/N=C(/CCl)N2CCN(/C(CCl)=N\S(=O)(=O)c3ccc(C)cc3)CC2)cc1 1084330599 VZVACSRXINTBNO-ORFRIDJFSA-N 545.514 3.273 50 10 KGGE COc1cc(C=NNC(=O)CNc2ccc(I)cc2)cc(Br)c1O 1084519297 ZKPRYNYXEHMDBK-UHFFFAOYSA-N 504.122 3.330 50 10 KGGE COc1ccc2c(c1)c(/C=N/NC(=O)COc1ccc(C(=O)NC3CCCCC3)cc1)c(C(=O)O)n2C 1873497638 ZNVWYKOYYLNZKF-RWPZCVJISA-N 506.559 3.477 50 10 KGGE COCCN1C(=O)C(=CNc2c(Br)cc([N+](=O)[O-])cc2Br)C(C)=C(C#N)C1=O 2314585697 NLFADTLWNJHCOG-UHFFFAOYSA-N 514.130 3.271 50 10 KGGE BrC[C@@H]1CO[C@H]2CN(Cc3ccc(I)c(Br)c3)C[C@H]2O1 2377356111 YYZOVNCEOBOXMO-DDTOSNHZSA-N 516.999 3.417 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N[C@@]1(C)C[C@H]2CC[C@H]1C[C@H]2Br 2380917483 GTGNIDODIKFFLM-ZFMUKMKCSA-N 501.418 3.272 50 10 KGGE Cc1c(N(CC(=O)NN=Cc2cccc(OC3CSC3)c2)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C 1084019509 HOTHUWKEWALODY-UHFFFAOYSA-N 591.715 3.324 50 10 KGGE COC(=O)C1=c2sc(=Cc3ccc(OC(C)C)c(OC)c3)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccc(OC(C)C)c(OC)c1 254365413 YNVDDSHHONJLCM-SANMLTNESA-N 591.686 3.102 50 10 KGGE Cc1c(B(O)O)c(C)c(N2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)c(C)c1C(=O)O 1887515982 VVCDXNMTAXMNOE-UHFFFAOYSA-N 514.387 3.061 50 10 KGGE C=C(C=O)[C@@H]1CC[C@]2(C)[C@H](C[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H]3[C@H]([C@](C)(O)C/C=C/C(C)(C)O)CC[C@@]32C)[C@]1(C)CCC(=O)O 2080446201 KKEMYQXUHORRDV-CFCGRPTBSA-N 636.823 3.374 50 10 KGGE O=S1(=O)C[C@@H](I)[C@H](OCc2cc(Br)cc(Br)c2)C1 2315454229 UUUFUNZOTMCTQP-GHMZBOCLSA-N 509.985 3.329 50 10 KGGE CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1sc(C)c(C)c1B(O)O 2339938896 OWDWUZJOVOONIZ-QHCPKHFHSA-N 506.433 3.320 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCCCS(=O)(=O)N[C@@H](CBr)C[C@H]1CCCO1 2364215843 XJAZACKRCVCWRN-IAGOWNOFSA-N 501.443 3.095 50 10 KGGE Cc1cccc(C)c1OCC(=O)NNC(=O)CCCCCCCC(=O)NNC(=O)COc1c(C)cccc1C 100096393 IWLPDRVEWGIAFF-UHFFFAOYSA-N 540.661 3.404 50 10 KGGE COc1ccc(CCNC(=O)CC(=O)NN=Cc2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)cc1OC 1084169861 MZKATLFKWKEZQY-UHFFFAOYSA-N 532.597 3.229 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@@H]2CCC[C@@](CBr)(C2)C1 2357618256 FWDKKHDPENWOSH-NQERJWCQSA-N 501.418 3.228 50 10 KGGE CC(C)CC(=O)Nc1ccc(C(=O)NNC(=O)CCCC(=O)NNC(=O)c2ccc(NC(=O)CC(C)C)cc2)cc1 100066352 KZTFOZMHWUJDQH-UHFFFAOYSA-N 566.659 3.048 50 10 KGGE COc1cc(/C=C(\C#N)C(=O)NCc2ccccc2)ccc1OC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 101680715 VTIYMSIVKLUFIO-XSFVSMFZSA-N 554.515 3.418 50 10 KGGE CC[C@H](NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)NNC(=O)CON=C(C)c1ccccc1 254657127 IDPUWUJOLNLZRG-QHCPKHFHSA-N 515.570 3.036 50 10 KGGE C[C@@H]1CCCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3/C=C(/C#N)C(=O)N[C@H]3CCS(=O)(=O)C3)c2)C1 256025028 MDCMNYYFZCHANK-UINZKQLZSA-N 593.731 3.170 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccc(Cl)cc2)oc2c1C(=NNS(=O)(=O)c1ccccc1)CCC2 1772747746 OORSOZHXELQCPN-UHFFFAOYSA-N 500.964 3.335 50 10 KGGE CCOc1ccc(/C=C/C(=O)NNC(=O)[C@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](C)C4)cc1OC 1860771536 ZLBPQXXZDMURFY-RYRVOACTSA-N 510.616 3.412 50 10 KGGE COc1cc(C=C(C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)ccc1OCC(=O)N1CCCC1 2042446419 RLJWWFRCTXSXQH-UHFFFAOYSA-N 514.586 3.178 50 10 KGGE CN(C)[C@@H]1CN(C(=O)c2ccc(Br)cc2I)C[C@H]1Br 2142279454 QKDBAORKQWKTSZ-ZYHUDNBSSA-N 501.988 3.203 50 10 KGGE COCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccc(NC(=O)CC(C)C)cc1 100203385 UUZUIPHAPBVAGD-UHFFFAOYSA-N 551.463 3.408 50 10 KGGE N#C/C(C(=O)NN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)=C(\O)c1ccc([N+](=O)[O-])cc1 102042188 GPBDFTBKFDEOPP-WYNJTGBSSA-N 506.474 3.311 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccccc2Br)oc2c1C(=NNC(=O)c1cccnc1)CCC2 1772746563 WOJVZEYGKFAHHK-UHFFFAOYSA-N 510.348 3.291 50 10 KGGE O=C(CCC(=O)c1ccccc1)NCc1ccc(S(=O)(=O)NC(=O)Oc2ccc([N+](=O)[O-])cc2F)cc1 1858959785 VHZREGZBXJAAPH-UHFFFAOYSA-N 529.502 3.491 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCNS(=O)(=O)c1cc(C(=O)O)sc1Br 2181750655 KZZUJAZFJNSQNK-UHFFFAOYSA-N 521.502 3.393 50 10 KGGE CCOc1ccc(Br)cc1/C=N/NC(=O)Cn1nnc2sc3c(c2c1=O)CC[C@@H](C)C3 9041982 KADLUUYBEXKECI-BCFXSHNWSA-N 504.410 3.289 50 10 KGGE CC1=C(C#N)C(=O)N(C[C@H]2CCCO2)C(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1 214321430 RFNJDAQWNGHQMA-JQXKRNIHSA-N 613.696 3.331 50 10 KGGE Nn1c(SCC(=O)NN=Cc2cc(Br)cc(Br)c2O)nnc1-c1cccc([N+](=O)[O-])c1 1084510168 GXQDBRUUOAIWJX-UHFFFAOYSA-N 571.211 3.040 50 10 KGGE O=C(NS(=O)(=O)c1ccc(CCNC(=O)c2cccc([N+](=O)[O-])c2)cc1)Oc1ccc([N+](=O)[O-])cc1F 1859006524 FBOIJBCLIFSOJI-UHFFFAOYSA-N 532.462 3.092 50 10 KGGE N#C/C(=C/c1ccc2c(c1)OCO2)C(=O)NC1CCC(NC(=O)/C(C#N)=C/c2ccc3c(c2)OCO3)CC1 3287784 FMPMISRQQXSBPT-KFSYKRRRSA-N 512.522 3.202 50 10 KGGE Cc1ccc(OCC(=O)NC(=S)NNC(=O)CCC(=O)Nc2cc(C)ccc2C)c(Br)c1 12571107 MWIZDDAUCNSJRJ-UHFFFAOYSA-N 521.437 3.194 50 10 KGGE COc1cc(/C=C(/C#N)c2nnc3n2CCCCC3)ccc1OC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 97984132 JEAXIHWVBYUART-XLNRJJMWSA-N 563.636 3.317 50 10 KGGE C=CCn1c(CNc2ccc(I)cc2)nnc1SCC(=O)NN=Cc1cnn(CC)c1 1083971831 OOSSEZMCVHTOKX-UHFFFAOYSA-N 550.430 3.140 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(C)cc2)cc1OC 1083982770 GHPFVFCOWDPFQZ-UHFFFAOYSA-N 511.556 3.087 50 10 KGGE O=C(CN1CCOCC1)NN=Cc1ccc(OCc2ccccc2Cl)c(I)c1 1084447878 RBISPLNQAVHSBL-UHFFFAOYSA-N 513.763 3.306 50 10 KGGE COc1cc(/C=N/NC(=O)Cn2cnc3sc4c(c3c2=O)CC[C@H](C)C4)cc(Br)c1O 20449323 HRLWIVLLFYDPFC-PCFHJBBPSA-N 505.394 3.210 50 10 KGGE CCOc1cc(/C=C(\C#N)C(=O)NCc2ccco2)ccc1OC(=O)CCN1C(=O)c2ccccc2C1=O 40935281 VRJMEAYXHWCAOU-XMHGGMMESA-N 513.506 3.493 50 10 KGGE Cc1cccc(COc2cccc(C=NNC(=O)c3nnn(-c4nonc4N)c3CNc3ccccc3)c2)c1 254752629 LQDIMUGLBYDPQY-UHFFFAOYSA-N 523.557 3.496 50 10 KGGE CCN(CC)c1ccc(C=NNc2nc(SCC(=O)NNC(=O)c3ccc(Cl)cc3)n[nH]2)cc1 1084250135 KPPXTGUXQYUSTB-UHFFFAOYSA-N 501.016 3.304 50 10 KGGE C#Cc1ccc(COCCOCCOCCOCCOCCOC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 2060423711 KOIDTBCGNXTZPQ-UHFFFAOYSA-N 517.531 3.375 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CC[C@@H]2[C@H](Br)CCC[C@H]2C1 2233856547 YEIHPUDKJXWAPC-XHHGLIPKSA-N 501.418 3.226 50 10 KGGE CCOC(=O)O[C@H](C)OC(=O)CNC(=O)[C@@H](CSSC[C@@H](N)CCSC)Cc1ccccc1 34951388 BJCNUZJDFWFVBY-QRQLOZEOSA-N 518.723 3.486 50 10 KGGE in-vitro CC(C)C(=O)Nc1ccc(C(=O)NNC(=O)c2ccc(C(=O)NNC(=O)c3ccc(NC(=O)C(C)C)cc3)cc2)cc1 100102599 IIMCHDMGNHMGDU-UHFFFAOYSA-N 572.622 3.025 50 10 KGGE CC[C@@H](C)Oc1cccc(C(=O)NC(=S)NNC(=O)c2ccc(OC)c(I)c2)c1 100258586 BMVOQRBQQSJZEO-GFCCVEGCSA-N 527.384 3.426 50 10 KGGE CCOc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2ccc(OC)c(I)c2)cc1 100309662 GWMLTPFPTYKVKK-IZZDOVSWSA-N 525.368 3.047 50 10 KGGE COc1ccc(OC)c(C=NNC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)c1 1084519268 LJBVHVIIZCDSSC-UHFFFAOYSA-N 527.599 3.375 50 10 KGGE C=CCOc1ccc(C=NNC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1OCC 1084648279 FNERGRFWOOVMHF-UHFFFAOYSA-N 510.410 3.329 50 10 KGGE O=C(CN1CCOCC1)NN=Cc1cc(I)c(OCc2ccc(F)cc2)c(I)c1 1083942043 BUOWPVJOIAVHJP-UHFFFAOYSA-N 623.204 3.396 50 10 KGGE N#CC(=Cc1cc(I)c(O)c([N+](=O)[O-])c1)C(=O)N1CCN(c2ccccc2)CC1 2313545849 JYBFXNSYDIEYQV-UHFFFAOYSA-N 504.284 3.161 50 10 KGGE Nc1nonc1-n1nnc(C(=O)NN=Cc2ccccc2C(F)(F)F)c1CSc1nc2ccccc2o1 254865729 SJRREYOHTWTHCQ-UHFFFAOYSA-N 529.464 3.449 50 10 KGGE CC[C@@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1cc(B(O)O)cs1 2268647486 ZGBDTVSWURMDOH-NSYGIPOTSA-N 506.433 3.340 50 10 KGGE CCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccccc1I 100195817 TZGPBWNCGLNZAH-UHFFFAOYSA-N 548.200 3.402 50 10 KGGE CCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)CNC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)cc1 254704363 IHNAZVLYOYVURB-UHFFFAOYSA-N 535.553 3.210 50 10 KGGE O=C(COc1ccc(C=NNC(=O)C(=O)Nc2cccc(Br)c2)cc1)NCCc1ccccc1 1084025852 ZOJSEBFDIUGJST-UHFFFAOYSA-N 523.387 3.276 50 10 KGGE NNC(=O)[C@H]1C[C@@H]1CCCOc1c(I)cc(Cl)cc1I 2362616275 GXATWFYCNGDZET-CBAPKCEASA-N 520.536 3.334 50 10 KGGE O=C(NC(=S)NNC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1)c1cc(Br)ccc1OCCc1ccccc1 100318811 GPKGBRYZVAQLRP-GOSISDBHSA-N 585.480 3.348 50 10 KGGE Nn1c(SCCCC(=O)N/N=C/c2cc(Br)ccc2O)nnc1-c1cccc([N+](=O)[O-])c1 104768440 HDSOBTXIUGYRRE-SSDVNMTOSA-N 520.369 3.058 50 10 KGGE COC(=O)[C@@H](c1cccc(Cl)c1)N1CC[C@@H](SSCC[C@@H](NC(C)=O)C(=O)O)/C(=C/C(=O)O)C1 1848437623 QSUYEXUNTZSJQT-FHSXEEFOSA-N 531.052 3.000 50 10 KGGE COc1cc(C=C(C#N)C(=O)N2CCOCC2)ccc1OC(=O)COc1ccccc1Br 2314795793 QMVUSSFWUQRHOH-UHFFFAOYSA-N 501.333 3.208 50 10 KGGE COC(=O)C1CCN(C(=O)c2oc3c(c2C)C(=NNC(=O)c2cncc(Br)c2)CCC3)CC1 1772746053 ACGFFJSJGLVQCQ-UHFFFAOYSA-N 517.380 3.241 50 10 KGGE COCCOc1ccc(C(=O)NNC(=O)COc2ccc(Br)cc2C)cc1Br 14661544 RETGLDYVPRKRGY-UHFFFAOYSA-N 516.186 3.385 50 10 KGGE COc1ccc(/C=N/NC(=O)CCCSc2nnc(-c3ccccc3Br)n2N)cc1OC 58987593 NUFGLJUDLCEGJW-ZMOGYAJESA-N 519.425 3.461 50 10 KGGE COc1cc(C=NNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc(Br)c1O 252625680 QOZCGRRJMIMDMY-INIZCTEOSA-N 516.801 3.120 50 10 KGGE COc1cc(C=NNC(=O)c2ccc(S(=O)(=O)c3ccc(C(=O)NN=Cc4ccc(O)c(OC)c4)cc3)cc2)ccc1O 1083944762 VHPUMJWHJAZOON-UHFFFAOYSA-N 602.625 3.476 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2cccc3c2OCCO3)S(=O)(=O)c2ccc(C)cc2)cc1OC 1084061325 HFLJGCMHJQKFNK-UHFFFAOYSA-N 525.583 3.129 50 10 KGGE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNC(=O)CNc1ccc(I)cc1 1084640390 CUHPWAWWYDMNIC-UHFFFAOYSA-N 544.397 3.184 50 10 KGGE Cc1occc1C(=O)NN=C[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O 2297642578 RTMPFFLJATUAAV-JRDOGJBNSA-N 526.630 3.017 50 10 KGGE Cc1cccc(C(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2Br)c1 12571346 GIYPWLIYOVLKBV-UHFFFAOYSA-N 501.200 3.235 50 10 KGGE COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N(CCCl)CCCl)cc2)cc1 100502520 GKHZJQLRKJTTCJ-UHFFFAOYSA-N 588.495 3.007 50 10 KGGE CC(C)[C@@H](Br)C(=O)Nc1c(I)ncnc1I 1983735922 QMFWJHQWGAUFQA-RXMQYKEDSA-N 509.911 3.044 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCC[C@]2(CBr)CCC[C@H]12 2165251524 WRVYNMMXOZGIRO-YYWHXJBOSA-N 501.418 3.370 50 10 KGGE O=C(COc1ccc(Br)cc1Cl)NNC(=S)NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 100088250 WPDUXNGUARZJLA-UHFFFAOYSA-N 522.164 3.379 50 10 KGGE N#C/C(=C/Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 217228832 IOCIGZFLYNZCMK-SEYXRHQNSA-N 526.358 3.381 50 10 KGGE N#CC(=Cc1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCCCC2)c1)C(=O)N1CCOCC1 2296846402 IUERFYVBIGIYME-UHFFFAOYSA-N 531.638 3.480 50 10 KGGE CCN(CC)C(=O)COc1ccc(C=NNC(=O)[C@@H](C)n2cnc3sc4c(c3c2=O)CCCC4)cc1 2325902850 PBHBUZULZNOSCN-QGZVFWFLSA-N 509.632 3.295 50 10 KGGE O=C(COc1ccc(Cl)cc1Cl)NNC(=S)NC(=O)CCC(=O)OCCCc1ccccc1 13999253 VJZQXZSWWVRFCM-UHFFFAOYSA-N 512.415 3.350 50 10 KGGE CCOC(=O)/C(C#N)=C/c1ccc(OC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(OCC)c1 40867359 ZHMXWGGZFODJQR-FOWTUZBSSA-N 507.455 3.055 50 10 KGGE Cn1c(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)c(C(C#N)=C(C#N)C#N)c(=O)n(C)c1=O 1088685036 DDAQFYIBXMYTED-UHFFFAOYSA-N 516.501 3.218 50 10 KGGE CC[C@@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(OC)cc1B(O)O 2283973015 TXMIEELKBNNJAI-WGDIFIGCSA-N 502.376 3.267 50 10 KGGE CC(=NNC(=O)c1c[nH]ccc1=NS(=O)(=O)c1cccs1)c1cccc(NS(=O)(=O)c2ccccc2)c1 2297635204 DLMVKSBPQYUXID-UHFFFAOYSA-N 555.663 3.321 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@H](O)CC[C@]34/C=N/NC(=O)c3[nH]cnc3C(=O)Nc3ccccc3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 118920647 ZOZQNWWRCFJXPR-IMECAIAKSA-N 631.730 3.091 50 10 KGGE Cc1ccccc1N(CC(=O)NN=Cc1cc([N+](=O)[O-])ccc1N1CCOCC1)S(=O)(=O)c1ccccc1 254304265 WMUMXMHYYHYMMN-UHFFFAOYSA-N 537.598 3.085 50 10 KGGE CCOC(=O)C1=c2sc(=Cc3ccc(SC)cc3)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccc(SC)cc1 254845475 VMZFRDYMBJQAHK-NRFANRHFSA-N 521.689 3.344 50 10 KGGE CCOc1ccc([C@@H](O)CCC(=O)NN=Cc2cc(I)c(O)c([N+](=O)[O-])c2)cc1 1084576191 NLPBEJYSCXRQQK-KRWDZBQOSA-N 513.288 3.268 50 10 KGGE C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3/C=C(\C#N)C(=O)N[C@H]3CCS(=O)(=O)C3)c2)C1 1554268781 JCZCLOGTNJZXAR-SJNOTIDVSA-N 607.758 3.416 50 10 KGGE O=C(NNc1ccccn1)[C@H]1CCCN(C(=O)[C@@H]2CC(=O)N(c3cccc(OCc4ccccc4)c3)C2)C1 1872961122 JBKKSUPBPPLERG-XZOQPEGZSA-N 513.598 3.395 50 10 KGGE Cc1nsc(B2OC(C)(C)C(C)(C)O2)c1C(=O)NCCSSCCNC(=O)OC(C)(C)C 2267127226 HJIFCXOHPHRHLN-UHFFFAOYSA-N 503.521 3.387 50 10 KGGE CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)c1ccc(B(O)O)cc1 2285016930 JXVSGGCKSGWEST-PPHZAIPVSA-N 500.404 3.497 50 10 KGGE CCOC(=O)[C@H]1CCCC1=NNC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1 2297322656 YAUYAYXNCDSTKB-SFHVURJKSA-N 507.996 3.379 50 10 KGGE CC(C)c1ccc(OCC(=O)NNC(=O)C2CCC(C(=O)NNC(=O)COc3ccc(C(C)C)cc3)CC2)cc1 100103656 RGTVIBGQQUCMFF-UHFFFAOYSA-N 552.672 3.492 50 10 KGGE COc1cccc(C(=O)NN=Cc2cc(I)cc(I)c2O)c1 252636373 XINROYIUJOSHEG-UHFFFAOYSA-N 522.080 3.374 50 10 KGGE CCOC(=O)COc1c(I)cc(C=NNC(=O)CC[C@@H](O)c2ccccc2)cc1OC 1083873408 KLCSXJAJSDXOMX-GOSISDBHSA-N 540.354 3.206 50 10 KGGE COC(=O)COc1ccc(C=NNC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 1084361187 WETQNHYDWDDLBP-UHFFFAOYSA-N 513.547 3.032 50 10 KGGE O=S(=O)(CCOCCCl)Nc1c(I)cc(I)cc1I 1876992560 NPTZMBYWYVZKSD-UHFFFAOYSA-N 641.434 3.498 50 10 KGGE N#CC(C(=O)NN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)=C(O)c1ccc([N+](=O)[O-])cc1 2294970645 GPBDFTBKFDEOPP-ULBZPVTCSA-N 506.474 3.311 50 10 KGGE O=C(CCC(=O)NNC(=S)NC(=O)c1cccc(OCCc2ccccc2)c1)NCc1ccccc1 10334163 HQIBGOFSHQYIKZ-UHFFFAOYSA-N 504.612 3.040 50 10 KGGE CCOc1cccc(C(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2Br)c1 100166464 PONRRINPIZLQMR-UHFFFAOYSA-N 531.226 3.325 50 10 KGGE Cc1cc(Br)cc(Br)c1OCC(=O)NNC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 100313354 BTPYBTJFEQYGBI-OAHLLOKOSA-N 539.224 3.095 50 10 KGGE O=C(CN(CCCO)CCCO)N/N=C/c1nc(-c2ccccc2Cl)c2cc(Br)ccc2n1 101260418 ZADRYPWPOGRCCW-VULFUBBASA-N 534.842 3.230 50 10 KGGE C=CCn1c(CNc2ccc(I)cc2)nnc1SCC(=O)NN=Cc1ccncc1 252621676 NEKQDSGVCTYJGG-UHFFFAOYSA-N 533.399 3.318 50 10 KGGE O=C(CN1CCOCC1)NN=Cc1cc(Cl)c(OCc2ccc3c(c2)OCO3)c(Br)c1 1084499146 GBQRFZDOJNIAEC-UHFFFAOYSA-N 510.772 3.193 50 10 KGGE CCC(=O)O[C@]1(C(=O)CS(C)(=O)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](Cl)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 1848441276 QNKSWJSHWNFWAS-VRPUXLEISA-N 545.069 3.126 50 10 KGGE C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N/NC(=O)c1ccccc1O 100844297 VLPBIMWWCOQUDP-UFGLDMCJSA-N 503.378 3.314 50 10 KGGE COC(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](/C(COC(C)=O)=N\NC(N)=O)CC[C@@H]43)C2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 1848439881 RRRWGGZSRUVQDB-VYMDFUBASA-N 749.855 3.311 50 10 KGGE N#CSc1ccc(NC(=O)[C@@H](NC(=O)c2ccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)cc2)c2ccccc2)cc1 1866654632 HAFQEMDQMWRWEL-RPWUZVMVSA-N 569.686 3.330 50 10 KGGE O=C(N[C@H](CS(=O)(=O)C[C@@H]1C[C@@H]1Br)C(=O)O)OCC1c2ccccc2-c2ccccc21 1877476048 KNMFAOVPMCKLAF-QTJFZDIUSA-N 508.390 3.177 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=NNC(=O)c3ccccc3F)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 2297642613 VOLDYLFKUZIQBG-NCRYHCEPSA-N 540.632 3.254 50 10 KGGE COc1cccc(NC(=O)C(=O)NN=Cc2ccc(OCC(=O)Nc3ccc(C)c(C)c3)c(OC)c2)c1 254341570 DYZNQVOJBCZCTK-UHFFFAOYSA-N 504.543 3.427 50 10 KGGE Cc1cc(B(O)O)sc1CNC(=O)[C@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21 2269545923 LBBYKOWHDUARSJ-QHCPKHFHSA-N 506.433 3.306 50 10 KGGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@@H]2CCC[C@@](CBr)(C2)C1 2357618255 FWDKKHDPENWOSH-LPTQZCDUSA-N 501.418 3.228 50 10 KGGE COc1ccccc1OCC(=O)NC(=S)NNC(=O)COc1c(C)cc(Br)cc1Br 100080902 CXUKFDYMWCBJNC-UHFFFAOYSA-N 561.252 3.008 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/NC(=O)c3cncc(Br)c3)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 253530961 MOPFIQQNRVCYIT-FKUTULQASA-N 602.526 3.273 50 10 KGGE biogenic O=C(N[C@H](C(=O)NN=Cc1ccccc1Br)c1n[nH]c(=O)c2ccccc12)c1ccccc1 254531794 AKFZKSHAGMRBOQ-NRFANRHFSA-N 504.344 3.307 50 10 KGGE CC[C@@H](NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)NNC(=O)CON=C(C)c1ccccc1 254657124 IDPUWUJOLNLZRG-HSZRJFAPSA-N 515.570 3.036 50 10 KGGE CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCc2sc(B(O)O)cc2C1 2285029213 GKOQSEDHIGLMJP-DEOSSOPVSA-N 518.444 3.266 50 10 KGGE CCOc1ccc([C@@H](O)CCC(=O)N/N=C\c2cc(Br)c(OCC(=O)OC)c(OC)c2)cc1 58894158 HJWVCFIZYBBKFJ-YCCHBACSSA-N 523.380 3.372 50 10 KGGE O=C(Cc1ccc([N+](=O)[O-])cc1)NNc1ncnc(NNC(=O)C(c2ccccc2)c2ccccc2)c1[N+](=O)[O-] 101494042 XVTVAOVSUSSCRN-UHFFFAOYSA-N 542.512 3.254 50 10 KGGE CC(=O)NNC(=O)[C@@H](C)Sc1nnc(N/N=C/c2ccccc2OCc2cccc(Br)c2)[nH]1 253564075 GDBVAIAWCHOFDK-HJQVIKLGSA-N 532.424 3.240 50 10 KGGE COCCCNC(=O)C(=O)NN=Cc1ccc(CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)o1 1084042168 QEOQEWLKRTYWJX-UHFFFAOYSA-N 561.060 3.235 50 10 KGGE CC(=O)Oc1ccc(C[C@H](NC(=O)c2cc(C)cc(S(N)(=O)=O)c2)C(=O)Nc2ccc(SC#N)cc2)cc1 1867234517 FPPUTWSEDPCLKT-DEOSSOPVSA-N 552.634 3.121 50 10 KGGE CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1cccc(B(O)O)c1 2285035280 FYLVKKSGNHQYBD-MHZLTWQESA-N 500.404 3.278 50 10 KGGE N#CC(=Cc1c(N2CCC3(CC2)OCCO3)nc2ccccn2c1=O)S(=O)(=O)c1ccc(Cl)cc1 2314435424 AFOXLTWGZGSBHW-UHFFFAOYSA-N 512.975 3.030 50 10 KGGE O=C(CN1C(=O)/C(=N/NC(=O)c2ccc([N+](=O)[O-])cc2)c2cc(Br)ccc21)Nc1ccccc1 1506923 BYUYCURKCTZRLI-YYADALCUSA-N 522.315 3.477 50 10 KGGE COCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)c3ccccc3C)cc2)cc1 14657209 WHHJKRVCFUAXLO-UHFFFAOYSA-N 506.584 3.222 50 10 KGGE O=C(CSc1nnc(SCC(=O)NNC(=O)c2ccc(Br)cc2)s1)NNC(=O)c1ccc(Br)cc1 150599248 XJERIPJUMIOISJ-UHFFFAOYSA-N 660.395 3.170 50 10 KGGE COc1ccc(B(O)O)cc1NC(=O)[C@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21 2285035324 GKCAREVWSOMKDU-VWLOTQADSA-N 502.376 3.267 50 10 KGGE OB(O)c1cc(Nc2cc(Br)c(I)c(Br)c2)ncc1Cl 2294904675 IGZPJUYVBFGXHD-UHFFFAOYSA-N 532.166 3.288 50 10 KGGE CCCN1C(=O)/C(=N/NC(=O)c2cccc(C(=O)N/N=C3/C(=O)N(CCC)c4ccccc43)c2)c2ccccc21 1948160 LOCNWYNBHYLMFP-YESHOFFLSA-N 536.592 3.468 50 10 KGGE O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NC(=S)NNC(=O)COc1ccc(Br)cc1Cl 9229866 SCJWXMSRKNPNJU-FPYGCLRLSA-N 513.757 3.125 50 10 KGGE Nn1c(SCCCC(=O)N/N=C/c2cccc(Br)c2)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 104767396 AONGBOSJLKKXAA-SSDVNMTOSA-N 549.367 3.260 50 10 KGGE COc1cc(C=NNC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC(=O)c1ccc(C)cc1 254815248 MBAGIWBIOGVWPK-UHFFFAOYSA-N 535.553 3.129 50 10 KGGE Nn1c(SCCCC(=O)NN=Cc2cccc([N+](=O)[O-])c2)nnc1-c1ccccc1Br 1084526597 ZKFKYILHSXPWTI-UHFFFAOYSA-N 504.370 3.352 50 10 KGGE CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2ccc(OCC(=O)NCc3ccco3)cc2)Cc2ccccc2)cc1 1084619343 YRMYDKGYHBTKHN-UHFFFAOYSA-N 617.684 3.274 50 10 KGGE CN(C)c1ccc(C=NNC(=O)c2nonc2C(=O)NN=Cc2ccc(N(C)C)c(Br)c2)cc1Br 1084626692 ULMGNJPUJRRLEE-UHFFFAOYSA-N 606.279 3.254 50 10 KGGE CCCN1C(=O)C(=NNC(=O)CCCCC(=O)NN=C2C(=O)N(CCC)c3ccc(OC)cc32)c2cc(OC)ccc21 1772720756 URDYZRSWDRHXIJ-UHFFFAOYSA-N 576.654 3.118 50 10 KGGE O=C(CCCCBr)Nc1c(I)ncnc1I 1983735977 RKSHDERZUAEZOM-UHFFFAOYSA-N 509.911 3.190 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCNS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2267720408 AYMOIIHVMOMSLL-UHFFFAOYSA-N 524.561 3.232 50 10 KGGE Cc1cc(Br)cc(Br)c1OCC(=O)NNC(=S)NC(=O)C=Cc1ccco1 2313616966 HJIYJVMEFHQOHQ-UHFFFAOYSA-N 517.199 3.227 50 10 KGGE Cc1ccc(C(=O)NC(=S)NNC(=O)c2ccccc2Br)cc1I 100134380 PRJUPDBGBMVMHO-UHFFFAOYSA-N 518.174 3.311 50 10 KGGE CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NN=Cc2cc(C)n(-c3cccc(Cl)c3)c2C)cc1 725386618 AXVXYHQXNVDLQD-UHFFFAOYSA-N 516.023 3.477 50 10 KGGE CCOc1cc(C=NNC(=O)CN2CCOCC2)cc(I)c1OCc1ccc(C)cc1 1084134057 JSFIKIBHFPHYNV-UHFFFAOYSA-N 537.398 3.360 50 10 KGGE COc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)[C@@H]3c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1865687061 ILHDDJHAQAEUNF-SANMLTNESA-N 517.586 3.127 50 10 KGGE N#CC1=C(c2ccccc2)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCOCC3)cc2)C(=O)N([C@H]2CCS(=O)(=O)C2)C1=O 2314646749 MCVSUEIXOFFUHB-LJAQVGFWSA-N 709.806 3.477 50 10 KGGE COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2Br)cc1 100082552 NLHFBGVZZAEVSE-RUDMXATFSA-N 543.237 3.334 50 10 KGGE O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NN=Cc1ccc(Cl)cc1 254447488 CTZJVFRRDUVMMZ-UHFFFAOYSA-N 514.003 3.495 50 10 KGGE COc1ccc(NC(=O)C(=O)NN=Cc2ccc(OCC(=O)Nc3c(C)cccc3C)c(OC)c2)cc1 254828936 ZHIBUBAVZAHZAK-UHFFFAOYSA-N 504.543 3.427 50 10 KGGE COc1cc(/C=C(\C#N)C(=O)N2CCOCC2)ccc1OC(=O)[C@H](CC(C)C)N1C(=O)c2ccccc2C1=O 101830973 KLKNIFJMRVJJCC-FIWMFUAISA-N 531.565 3.077 50 10 KGGE C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3C=C(C#N)C(=O)N[C@H]3CCS(=O)(=O)C3)c2)C1 2314476117 JCZCLOGTNJZXAR-DRLORSAXSA-N 607.758 3.416 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCNC1(C(=O)O)[C@H]2COC[C@H]1CN(Cc1ccccc1)C2 2372473229 CTYNZSBICATCNM-WOJBJXKFSA-N 511.710 3.084 50 10 KGGE COC(=O)c1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(C(C)(C)C)cc2Br)cc1 10455876 RKONIYJZORUBEE-UHFFFAOYSA-N 522.421 3.248 50 10 KGGE CC(=NNC(=O)c1ccn(Cn2nc(C)c([N+](=O)[O-])c2C)n1)c1ccc(OCc2ccc(C(=O)O)o2)cc1 254576906 FYJHZONYZCJOOI-UHFFFAOYSA-N 521.490 3.135 50 10 KGGE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)NNc2ccc(Cl)cc2)n[nH]1 1083929463 YVMOQRRADPMGQW-UHFFFAOYSA-N 567.079 3.470 50 10 KGGE CC(C)C(=O)N=C1N=CN[C@@H]2[C@@H]1N=CN2[C@H]1O[C@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]2[C@@H]1O 1565534939 AJICZMCECPOMNS-ACFMGLACSA-N 581.863 3.280 50 10 KGGE CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(Cl)c(B(O)O)n1 2268648212 WXLYSQZVAVTCPG-WNSKOXEYSA-N 507.783 3.307 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCCCS(=O)(=O)N1C[C@@H](Br)[C@H](Br)C1 2301106432 JZFCHNHENURIGF-HZPDHXFCSA-N 522.259 3.015 50 10 KGGE COc1ccc(OCC(=O)NNC(=S)NC(=O)COc2ccc3ccccc3c2Br)cc1 13979268 KMYDMMHZGKYWJL-UHFFFAOYSA-N 518.389 3.091 50 10 KGGE O=C(NN=Cc1cc(Br)cc(I)c1O)C(=O)NN=Cc1cc(Br)cc(I)c1O 252609024 HPHMRXMMVNUGEF-UHFFFAOYSA-N 735.896 3.432 50 10 KGGE O=C(NNc1ncnc(N2CCN(c3ccccn3)CC2)c1[N+](=O)[O-])C(c1ccccc1)c1ccccc1 40659367 VLTHFJDLUDQUKY-UHFFFAOYSA-N 510.558 3.382 50 10 KGGE COc1cc(C=NNC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc(Br)c1O 252625681 QOZCGRRJMIMDMY-MRXNPFEDSA-N 516.801 3.120 50 10 KGGE CC[C@@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1ccc(C)c(B(O)O)c1 2296180855 SGZUUADWSPITSG-DNOBIOAJSA-N 500.404 3.244 50 10 KGGE C=CCc1cc(/C=N/NC(=O)c2ccc(I)c(OC)c2)cc(OC)c1OCC(=O)O 103875333 JLKCXNOPDZQSOP-FOKLQQMPSA-N 524.311 3.264 50 10 KGGE COc1cc(C=NNC(=O)[C@@H](C)Sc2nnnn2-c2ccccc2)ccc1OS(=O)(=O)c1ccc(F)cc1 252614922 JNGCUYNFAUNEQV-MRXNPFEDSA-N 556.601 3.209 50 10 KGGE CN1CCN(CN2C(=O)C(=NNC(=O)c3ccc(Cl)cc3Cl)c3cc(Br)ccc32)CC1 254614425 GAELRENEHHNRCE-UHFFFAOYSA-N 525.234 3.442 50 10 KGGE CC(C)c1ccc(C=NNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1 1084154752 MSXQSIDJFPIGCZ-AREMUKBSSA-N 554.694 3.024 50 10 KGGE COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NN=Cc2ccc(N(C)C)cc2)cc1OC 1084454908 ZYQXSQNMUJSPOM-UHFFFAOYSA-N 524.643 3.154 50 10 KGGE O=S(=O)(Nc1cc(Br)c(I)c(Br)c1)N1CC(Cl)C1 2254238871 LIVZJUYJAGGPJX-UHFFFAOYSA-N 530.407 3.396 50 10 KGGE Cc1cc(CNC(=O)[C@H](CC(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)sc1B(O)O 2269542982 FQKLXVBNKISSSJ-DEOSSOPVSA-N 506.433 3.306 50 10 KGGE CN1C(=O)/C(=N/NC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccccc2)c2cc(Br)ccc21 97962599 MYYVEZHTPJHRCD-UBDDDSJHSA-N 547.365 3.446 50 10 KGGE COc1ccc2c(c1)/C(=N/NC(=O)CCCCCCCCC(=O)N/N=C1/C(=O)N(C)c3ccc(OC)cc31)C(=O)N2C 100870118 BQUZKZFTQVIBOR-DENOHBPFSA-N 576.654 3.118 50 10 KGGE COc1ccc(CCNC(=O)CC(=O)N/N=C/c2ccc(OCC(=O)N[C@@H](C)c3ccccc3)cc2)cc1OC 103778448 NHVHUZFTIYOPER-JNIZBEHLSA-N 546.624 3.159 50 10 KGGE O=C(O)COc1c(I)cc(C=NNC(=O)CC[C@@H](O)c2ccccc2)cc1I 1083946180 MOEJPHFZBGKVGT-MRXNPFEDSA-N 608.170 3.323 50 10 KGGE N#CC(=Cc1c(Oc2ccc(Cl)cc2Cl)nc2ccccn2c1=O)C(=O)N[C@@H]1CCS(=O)(=O)C1 2296544443 GLRPGNFOWKEXCY-OAHLLOKOSA-N 519.366 3.004 50 10 KGGE O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)NNC(=O)COc1ccc(Cl)cc1Br 10450728 DIZVRURTZXXXAZ-QPJJXVBHSA-N 513.757 3.125 50 10 KGGE CCN1C(=O)C(C#N)=C(C)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1=O 214208401 NFITZYHTQHNZLR-UQQQWYQISA-N 557.632 3.172 50 10 KGGE CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccccn2c1C(=O)NN=Cc1cccc(OC)c1 252637456 XTNDHLFXVTZZAL-UHFFFAOYSA-N 505.618 3.079 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/NC(=O)c3cncc(Br)c3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 253530960 MOPFIQQNRVCYIT-AVRVJVLVSA-N 602.526 3.273 50 10 KGGE biogenic Cc1occc1C(=O)N/N=C/[C@]12CC[C@@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O 253530983 RTMPFFLJATUAAV-FQZWQRHHSA-N 526.630 3.017 50 10 KGGE biogenic O=C(CNC(=O)c1ccc(Cl)cc1)N/N=C/c1cc(Br)c(O)c(Br)c1O 20073385 CKZDGPVXWBTXSW-AERZKKPOSA-N 505.550 3.156 50 10 KGGE CC(=O)OCCCN1C(=O)C(C#N)=C(C)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N(C)C)cc2)C1=O 214425801 STPURAXHTPWAEX-ONUIUJJFSA-N 587.658 3.335 50 10 KGGE CC(=O)O[C@@H]1O[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 215785720 PNWMRJFXDHQSLQ-XZCBWCRCSA-N 504.649 3.262 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/NC(=O)Cc3ccccc3)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 253530934 JESBVNUXTAATBJ-BSOJZMPZSA-N 536.669 3.044 50 10 KGGE biogenic CC(C)[C@@H](CI)NS(=O)(=O)CCCCCCN1C(=O)c2ccccc2C1=O 2301118034 WPVSJSNRJLHSOO-QGZVFWFLSA-N 506.406 3.222 50 10 KGGE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCC[C@H](Br)[C@H]1C(F)(F)F 2370249332 XKFVFJXJZANRRQ-GJZGRUSLSA-N 511.360 3.429 50 10 KGGE O=C(CCCCC(=O)NNC(=O)COc1cccc2ccccc12)NNC(=O)COc1cccc2ccccc12 100059762 FNDKVDXTQQRWQP-UHFFFAOYSA-N 542.592 3.306 50 10 KGGE COC(=O)C[C@H]1SC2=C(C(=O)Nc3ccc(OC)cc3)[C@H](c3c(F)cccc3F)C(C#N)=C(N)N2C1=O 101382619 BGQSUJJQMVUVNX-MJGOQNOKSA-N 526.521 3.122 50 10 KGGE COc1ccc(NC(=O)C(=O)NN=Cc2ccc(OCC(=O)NCCc3ccccc3)cc2)cc1Cl 1083967983 PVESGXUHYVOXLN-UHFFFAOYSA-N 508.962 3.175 50 10 KGGE O=C(NNc1ccccn1)[C@H]1CCCN(C(=O)[C@H]2CC(=O)N(c3cccc(OCc4ccccc4)c3)C2)C1 1872961120 JBKKSUPBPPLERG-GOTSBHOMSA-N 513.598 3.395 50 10 KGGE CCOc1ccc(/C=N/NC(=O)COc2ccccc2)cc1CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 3064545 NZGPRWXHLVURDT-GGINQZRYSA-N 500.599 3.395 50 10 KGGE biogenic O=C(CCCOc1ccc(Cl)cc1Cl)NNC(=S)NC(=O)COc1ccc([N+](=O)[O-])cc1 12572535 XRDRWOHGZYUOQU-UHFFFAOYSA-N 501.348 3.162 50 10 KGGE CC1=C(C#N)C(=O)NC(=O)/C1=C\Nc1ccc(Oc2ccc(N/C=C3/C(=O)NC(=O)C(C#N)=C3C)cc2)cc1 109206784 BGUJGBPSCFDDSO-NQGGHMMCSA-N 520.505 3.063 50 10 KGGE O=C(NNc1ccccn1)[C@@H]1CCCN(C(=O)[C@H]2CC(=O)N(c3ccc(OCc4ccccc4)cc3)C2)C1 1872962999 YEISAWJELVQSQE-PKTZIBPZSA-N 513.598 3.395 50 10 KGGE N#CC(=CN1CCN(C(=O)c2ccco2)CC1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 2324609709 NZRBOJOUJSEXTD-UHFFFAOYSA-N 509.610 3.379 50 10 KGGE Cc1cc(OCC(=O)NC(=S)NNC(=O)COc2ccc3ccccc3c2)ccc1Br 12573483 VDYZQQPKPSPOIV-UHFFFAOYSA-N 502.390 3.390 50 10 KGGE COCCn1c(C)cc2c(c1=O)[C@]1(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc31)C(C#N)=C(N)O2 39918740 HTUPBDPRJDFGDO-HHHXNRCGSA-N 502.958 3.376 50 10 KGGE COc1ccc([C@H](C)NC(=O)/C(C#N)=C\Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1OC 217172505 VFFXWGZTRXMSQK-UKJPIOLTSA-N 535.022 3.075 50 10 KGGE O=C(CNc1ccccc1)NN=Cc1cc(I)cc(I)c1O 1084465046 BJHFLKIYFUUAMW-UHFFFAOYSA-N 521.096 3.164 50 10 KGGE O=C(Cc1cccs1)NCCc1ccc(S(=O)(=O)NC(=O)Oc2ccc([N+](=O)[O-])cc2F)cc1 1859004407 SWEJFNNPZXONIV-UHFFFAOYSA-N 507.521 3.174 50 10 KGGE Cc1csc(CNC(=O)[C@@H](CC(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)c1B(O)O 2269558785 NRFRLSGNZRBVAS-HSZRJFAPSA-N 506.433 3.306 50 10 KGGE C=CCN1C(=O)/C(=N/NC(=O)c2cccc(C(=O)N/N=C3/C(=O)N(CC=C)c4ccccc43)c2)c2ccccc21 8386915 JXCDCLNIKGURDL-YESHOFFLSA-N 532.560 3.020 50 10 KGGE COc1ccc(Br)cc1/C=N/NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1N 104768778 FPJRNMWDLHUMRZ-LSFURLLWSA-N 540.241 3.435 50 10 KGGE CCOC(=O)COc1ccccc1C=NNC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 252599758 DLGFXYWOQVZXDA-LYMRTNJGSA-N 516.510 3.458 50 10 KGGE C=CCn1c(CNc2ccc(I)cc2)nnc1S[C@@H](C)C(=O)NN=Cc1cnn(C)c1 1084254515 PDAHFOSVRDXZLE-AWEZNQCLSA-N 550.430 3.045 50 10 KGGE COc1ccc(C(=O)NNC(=S)NC(=O)COc2ccc3ccccc3c2)cc1I 100078248 VRKJXZWQUOCTHB-UHFFFAOYSA-N 535.363 3.168 50 10 KGGE COCCCNC(=O)/C(C#N)=C/c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1 110558265 LSTSXJJVAABXLU-VJBYBGNYSA-N 563.680 3.397 50 10 KGGE NNC(=O)c1coc(COc2c(I)cc(I)cc2I)c1 154936028 PUURKGTWONPOCE-UHFFFAOYSA-N 609.927 3.276 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=NNC(=O)c3ccccc3F)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 254529084 VOLDYLFKUZIQBG-WQHBJAHOSA-N 540.632 3.254 50 10 KGGE N#C/C(=C/c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCCCCC2)c1)C(=O)N[C@@H]1CCS(=O)(=O)C1 101014380 BDJFXZADDQDXDT-IVNHJSRESA-N 593.731 3.314 50 10 KGGE CCOc1ccccc1C=NNC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 1084365405 GFGNWAZAKSAFKF-UHFFFAOYSA-N 527.599 3.457 50 10 KGGE COc1cc([C@@H]2C(C#N)=C(N)Oc3c2c(C(F)(F)F)nn3CC(C)C)ccc1OCCN1CCOCC1 1865687631 WJYMOUSPFFKRIB-HXUWFJFHSA-N 521.540 3.496 50 10 KGGE CCCS(=O)(=O)N(CC(=O)N(Cc1ccccc1)C1CCN(C(=O)[C@H](C)Cl)CC1)CC(C)C 34909796 DAGCVKGZTAZPKY-FQEVSTJZSA-N 500.105 3.331 50 10 KGGE CCOc1ccc(C=CC(=O)NNC(=O)[C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](C)C4)cc1OC 2325886263 ZLBPQXXZDMURFY-HZPDHXFCSA-N 510.616 3.412 50 10 KGGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@@H]2C[C@@H](CBr)C[C@@H](C2)C1 2369334121 GFDNESSVUGKUJW-YUWJWYLASA-N 501.418 3.084 50 10 KGGE Cc1cc(Br)cc(Br)c1OCC(=O)NNC(=O)[C@H](C)Oc1ccccc1[N+](=O)[O-] 100148156 RBGDOXAKUQHXCX-NSHDSACASA-N 531.157 3.422 50 10 KGGE COC(=O)[C@@H](c1cccc(Cl)c1)N1CC[C@@H](SSCC[C@H](NC(C)=O)C(=O)O)/C(=C\C(=O)O)C1 575627325 QSUYEXUNTZSJQT-MSVCPBRZSA-N 531.052 3.000 50 10 KGGE in-vitro O=C(CSCC(=O)Nc1ccccc1)NN=C1C(=O)N(Cc2cccc([N+](=O)[O-])c2)c2ccccc21 1084170482 PHHVVJJQDHRBJN-UHFFFAOYSA-N 503.540 3.334 50 10 KGGE COc1ccc(C(=O)Oc2ccc(C=NNC(=O)CNC(=O)c3ccccc3Cl)cc2OC)cc1OC 1772720211 ISVRKSWIDOSIEZ-UHFFFAOYSA-N 525.945 3.465 50 10 KGGE COC(=O)COc1cccc(C=NNC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)c1 252603278 FPWVRFMYFNQLIP-UHFFFAOYSA-N 509.584 3.201 50 10 KGGE COc1cc([C@H]2C(C#N)=C(N)Oc3c2c(C)nn3Cc2ccc(F)cc2)ccc1OCCN1CCOCC1 1865687733 YXEIHSIMHIIRGQ-SANMLTNESA-N 519.577 3.317 50 10 KGGE CCOCCOc1cccc(C(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2Cl)c1 100248681 MPHXYLQWGVSPIM-UHFFFAOYSA-N 530.828 3.232 50 10 KGGE NNC(=O)CN(/N=N/c1ccc(I)cc1)c1ccc(I)cc1 103749988 BHHABRKAYNPTEQ-FMQUCBEESA-N 521.100 3.391 50 10 KGGE Cc1cc(CNC(=O)[C@@H](CC(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)sc1B(O)O 2269542294 FQKLXVBNKISSSJ-XMMPIXPASA-N 506.433 3.306 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@H](Br)C[C@H]2CCCC[C@@H]21 2279528840 KAGPSKFGYFMJIS-FJFUSWKQSA-N 501.418 3.369 50 10 KGGE O=C(CSc1n[nH]c(N/N=C/c2ccc(Br)cc2)n1)NNC(=O)c1ccc(Cl)cc1 20923430 GAVLPGWVUCCSSM-ZVBGSRNCSA-N 508.789 3.220 50 10 KGGE CCOc1cc([N+](=O)[O-])cc(C=NNC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccccc2)c1O 254627924 CXJIFGPEONXVEY-USQSIFEZSA-N 518.482 3.349 50 10 KGGE CC(C)[C@H](NC(=O)CCOCCOCCOCCN=[N+]=[N-])C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 888087081 HLBCDJANEWKOSX-DGPALRBDSA-N 773.801 3.073 50 10 KGGE O=C(N[C@H](CS(=O)(=O)C[C@H]1C[C@H]1Br)C(=O)O)OCC1c2ccccc2-c2ccccc21 1893200683 KNMFAOVPMCKLAF-SMHULIPUSA-N 508.390 3.177 50 10 KGGE C#Cc1ccc(COCCOCCOCCOCCOCCOCCOC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 2060424083 DHWMUWYXRHTJLR-UHFFFAOYSA-N 561.584 3.391 50 10 KGGE NNC(=O)c1cc2sc(Cn3cnc(I)c3I)cc2s1 2156611120 WXYOSVZXTKOPLU-UHFFFAOYSA-N 530.154 3.020 50 10 KGGE O=S(=O)(c1cc(CBr)oc1Br)N1C[C@@H]2OCCN(Cc3ccccc3)[C@@H]2C1 2179793565 VXUXOBRIMARCSF-CVEARBPZSA-N 520.243 3.211 50 10 KGGE O=C(COc1c(Cl)cc(Cl)cc1Br)NNC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 13623289 DTLXPWCPFRRITK-CYBMUJFWSA-N 515.191 3.331 50 10 KGGE Cc1ccc(OCC(=O)N/N=C/c2cc(Br)c(O)c(Br)c2O)c([N+](=O)[O-])c1 26675979 LGWOJFWVIZTTPW-KPSZGOFPSA-N 503.103 3.369 50 10 KGGE O=C(CSc1nnc(N/N=C/c2ccccc2OCc2ccc(Cl)cc2)[nH]1)NNC(=O)C(F)(F)F 104444119 UMAJHERKCSFALU-YCPBAFNGSA-N 527.916 3.285 50 10 KGGE COc1ccc(C=NNC(=O)c2cc(C(=O)NN=Cc3ccc(OC)c(OC)c3)c(C)nc2C)cc1OC 254295189 LVKJFAHWTPFNSP-UHFFFAOYSA-N 519.558 3.261 50 10 KGGE COc1ccc(C=NNC(=O)c2ccccc2NC(=O)c2cccc([N+](=O)[O-])c2C)cc1Cn1cnc([N+](=O)[O-])n1 254440764 IFKRWLIPJAYBTE-UHFFFAOYSA-N 558.511 3.476 50 10 KGGE Cc1ccc(CN(Cc2ccc(C=NNC(=O)C(=O)NC[C@@H]3CCCO3)o2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1084027807 DCLXMAPEKMUFBE-QFIPXVFZSA-N 573.071 3.378 50 10 KGGE O=C(CCCO)NN=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@H]12 1084311892 JRNMOFDMVBWKMH-FPWWFTSNSA-N 524.533 3.020 50 10 KGGE C[C@@H](NC(=O)C[C@H](c1cccc(Br)c1)c1nn[nH]n1)C(=O)Nc1ccc(SC#N)cc1 1867247709 SINTZZHOSYBPKV-SJKOYZFVSA-N 500.382 3.201 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NC[C@@H]1CCC2(CCC2)[C@H]1Br 2164513593 KYGKSAREKOOSFV-VHFSOBRXSA-N 501.418 3.274 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CC[C@@H]2CC[C@@H](Br)C[C@H]2C1 2204085765 AEQCUWITIJHJFO-CMBDLQSPSA-N 501.418 3.226 50 10 KGGE CCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1 100141047 UIKJARICSPODBD-UHFFFAOYSA-N 528.414 3.430 50 10 KGGE COc1cc(C=NNC(=O)CCCSc2nnc(-c3ccc(Br)cc3)n2N)ccc1O 1084368303 GWZHOIQYJNKTBU-UHFFFAOYSA-N 505.398 3.158 50 10 KGGE CN(C)[C@H]1CN(C(=O)c2cc(Br)ccc2I)C[C@H]1Br 2089920815 WVJKNQIDGKJYJG-PWSUYJOCSA-N 501.988 3.203 50 10 KGGE O=S(=O)(CI)Nc1ccc(I)c(Br)c1 1884477666 KLLMLEMEDAOGPW-UHFFFAOYSA-N 501.909 3.188 50 10 KGGE CC[C@H](C)Oc1cccc(C(=O)NC(=S)NNC(=O)c2ccc(OC)c(I)c2)c1 100258590 BMVOQRBQQSJZEO-LBPRGKRZSA-N 527.384 3.426 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2ccc(OCC#N)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 725388610 AGCURHXCSHGXLA-UHFFFAOYSA-N 522.583 3.260 50 10 KGGE O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NN=Cc1ccccc1C(=O)O 725422260 YSISDUFBKQNKEJ-UHFFFAOYSA-N 516.373 3.493 50 10 KGGE COc1ccc(Cl)cc1NC(=O)C(=O)NN=Cc1ccc(OCC(=O)NCCc2ccccc2)cc1 725436977 RETPNRNUTBBOFK-UHFFFAOYSA-N 508.962 3.175 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2ccc(C(=O)O)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 1084241766 FGKSTUCRWDZWNW-UHFFFAOYSA-N 511.556 3.056 50 10 KGGE CCOC(=O)C1CCN(c2nc3c(C)cccn3c(=O)c2/C=C(/C#N)C(=O)NCCc2ccccc2)CC1 102996161 XRERJSZMAZRSGY-NKFKGCMQSA-N 513.598 3.048 50 10 KGGE CCOc1ccc(/C=N/NC(=O)c2nonc2C(=O)N/N=C/c2ccc(OCC)cc2OCC)c(OCC)c1 103750904 LYWGUEJTQLHLDX-DPCVLPDWSA-N 538.561 3.192 50 10 KGGE C[C@@H]1CC[C@@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4 253624553 ZNQOPMBNBKGFCU-GNVJFCCZSA-N 556.656 3.325 50 10 KGGE COCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(C(C)C)cc2Br)cc1 14657290 NRHGHNRYUWDINQ-UHFFFAOYSA-N 524.437 3.312 50 10 KGGE Cc1cn([C@@H]2O[C@@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]3[C@@H]2O)c(=O)[nH]c1=O 205643452 FXSUFWJWZYCZNU-XODKDNOYSA-N 500.741 3.060 50 10 KGGE O=C(CN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21)N/N=C/c1ccc(C(=O)O)cc1 606631217 GYTRRLFBOVEYNH-XODNFHPESA-N 519.355 3.482 50 10 KGGE CCN(CC)c1ccc(C=NNC(=O)CSc2nnc(-c3ccc(Br)cc3)n2N)c(O)c1 1084300267 DJLDEEWRFWXHKE-UHFFFAOYSA-N 518.441 3.216 50 10 KGGE COc1cc(C(=O)NC(=S)NNC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc(OC)c1OC 12569870 YPTMRKHDFPFRNB-JTQLQIEISA-N 502.376 3.122 50 10 KGGE Cc1ccc(Nc2nc(C)c(C(/C=C\c3ccc([N+](=O)[O-])cc3)=NNC(=O)C(N)=O)s2)c([N+](=O)[O-])c1 254826200 XXUHGBMHPDOEBK-UERRWEHNSA-N 509.504 3.339 50 10 KGGE COc1cccc(C(=O)NN=Cc2cc(I)c(O)c(I)c2)c1 1084263223 XSSBTEAJYIELOS-UHFFFAOYSA-N 522.080 3.374 50 10 KGGE COc1cc(C)c(C)cc1S(=O)(=O)NNC(=O)Cn1cnc2sc(C)c(-c3ccccc3)c2c1=O 1860770527 MDIJWMGPQDLDCU-UHFFFAOYSA-N 512.613 3.069 50 10 KGGE COc1cc(B(O)O)ccc1NC(=O)[C@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21 2285028246 BNHBQSMPMOQLQY-VWLOTQADSA-N 502.376 3.267 50 10 KGGE O=C(COc1ccc(Cl)cc1Cl)NNC(=S)NC(=O)COc1ccc(Br)cc1 12572093 KZULCSDZALUSHS-UHFFFAOYSA-N 507.193 3.236 50 10 KGGE Cc1cc(Cl)ccc1OCC(=O)NNC(=S)NC(=O)COc1ccc(Br)cc1C 13976301 UXXYTQUAJMUKMW-UHFFFAOYSA-N 500.802 3.199 50 10 KGGE CCS(=O)(=O)N(CC(=O)N(Cc1ccc(C)cc1)C1CCN(C(=O)CCCl)CC1)CC(C)C 34909873 VPQXPXZGTRTNLD-UHFFFAOYSA-N 500.105 3.251 50 10 KGGE C[C@H]1[C@H](OC(=O)CCC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)O[C@@H]2O[C@]3(C)CC[C@@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 252587631 ZNQOPMBNBKGFCU-DVMYUDGNSA-N 556.656 3.325 50 10 KGGE biogenic COc1ccc(C(=O)N/N=C/[C@]23CC[C@@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@H](C4=CC(=O)OC4)CC[C@@]23O)cc1 253530991 URYMLBRCBBBXTC-MHEZNAOOSA-N 552.668 3.124 50 10 KGGE biogenic Cc1ccc(C)c(N(CC(=O)NN=Cc2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)S(=O)(=O)c2ccccc2)c1 1084101081 LYDHGEOSJCWVRN-SANMLTNESA-N 578.691 3.323 50 10 KGGE CCOC(=O)c1ccc(N2C(=O)C(=CNNC(=O)COc3cccc(F)c3)c3ccccc3C2=O)cc1 2042445303 GRNLXDGTPFRJRU-UHFFFAOYSA-N 503.486 3.230 50 10 KGGE O=S(=O)(C[C@@H](Br)c1cc(I)ccc1Br)N1CCOCC1 2145641602 HPOUAGJKOIBQST-GFCCVEGCSA-N 539.027 3.152 50 10 KGGE C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(OC(F)(F)F)cc1B(O)O 2283942110 FDXMNNWQHANYRB-AWEZNQCLSA-N 514.265 3.131 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)oc2c1/C(=N/NC(=O)c1cncc(Br)c1)CCC2 101113153 GASOLDHFOJCJBO-YZSQISJMSA-N 555.345 3.199 50 10 KGGE COc1ccc(Cl)cc1N(CC(=O)NN=Cc1cc(Br)c(OC)c(OC)c1)S(C)(=O)=O 1084265555 JPSPUJQPJBJFQB-UHFFFAOYSA-N 534.816 3.045 50 10 KGGE COc1ccccc1C(=O)NN=Cc1cc(I)cc(I)c1O 1084555320 LEODEZFRTDQJID-UHFFFAOYSA-N 522.080 3.374 50 10 KGGE CCCCN1C(=O)/C(=N/NC(=O)CC(=O)N/N=C2/C(=O)N(CCCC)c3ccc(C)cc32)c2cc(C)ccc21 8756651 GNZIINRVXNYNIZ-RPZUVYPISA-N 530.629 3.328 50 10 KGGE CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccccn2c1C(=O)NN=Cc1ccc(N(C)C)cc1 254895273 MCOHRIVLJFAGND-UHFFFAOYSA-N 518.661 3.137 50 10 KGGE COc1ccc(/C=C/C(=O)NNC(=O)Cn2cnc3scc(-c4ccc(C)cc4)c3c2=O)cc1OC 1860770390 GUKOGAGNZIBJCQ-YRNVUSSQSA-N 504.568 3.311 50 10 KGGE CC[C@H](C)[C@@H](CI)NS(=O)(=O)CCCCCN1C(=O)c2ccccc2C1=O 2023039730 SPYQBNPCCPPOBR-WMLDXEAASA-N 506.406 3.222 50 10 KGGE O=C(COc1ccc(-c2ccccc2)cc1Br)NNC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1 13629847 HQVNQPYCAKMDDG-SFHVURJKSA-N 512.360 3.284 50 10 KGGE O=C(OCc1ccccc1)N1C[C@@H](CI)O[C@@H](CI)C1 118651938 MYBQOGMLRAPBFM-BETUJISGSA-N 501.102 3.263 50 10 KGGE CC(C)[C@@H](NC(=O)CCOCCOCCOCCN=[N+]=[N-])C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 888087082 HLBCDJANEWKOSX-MFMCTBQISA-N 773.801 3.073 50 10 KGGE CC1=C(C#N)C(=O)N(C)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1 2296907906 YZEOKTVWEWEZAO-UHFFFAOYSA-N 501.362 3.384 50 10 KGGE CCc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(Br)c1 13979175 GFGZDZHBTUNUQW-UHFFFAOYSA-N 515.773 3.288 50 10 KGGE CC[C@H](C)[C@H](C(=O)Oc1ccc(/C=C(/C#N)C(=O)N2CCOCC2)cc1OC)N1C(=O)c2ccccc2C1=O 1772756581 WOCCWBMEHLRTNU-WXUPXFGMSA-N 531.565 3.077 50 10 KGGE COc1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)Nc2ccc(SC#N)cc2)cc1S(C)(=O)=O 1866891442 KSPWKDACWFRXGS-NRFANRHFSA-N 525.608 3.357 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCCCS(=O)(=O)N[C@@H](CBr)c1cscn1 2338845590 RSOUULKZOBZLQR-INIZCTEOSA-N 500.440 3.355 50 10 KGGE CCNC(=O)/C(C#N)=C/c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1 35447572 DLIHYLJKMQIBHF-QGUWTQRLSA-N 519.627 3.380 50 10 KGGE Cc1ccccc1N(CC(=O)NN=Cc1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1)S(=O)(=O)c1ccccc1 254617562 YGLHZXYNTGDSEQ-VWLOTQADSA-N 564.664 3.015 50 10 KGGE Cc1ccc(C)c(NC(=O)CCC(=O)NNC(=S)NC(=O)COc2ccc(Br)c(C)c2)c1 12573566 YSRXEONORUXAMX-UHFFFAOYSA-N 521.437 3.194 50 10 KGGE CCOc1ccc(NC(=O)CCC(=O)NNC(=O)c2cc(Br)ccc2OCCOC)cc1 14662580 GBUAZRNKCYADES-UHFFFAOYSA-N 508.369 3.053 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccccc2F)oc2c1/C(=N/NC(=O)c1cncc(Br)c1)CCC2 101113161 ZIJUZDWCDMNMKZ-WPWMEQJKSA-N 528.338 3.430 50 10 KGGE Cc1cccc(NCC(=O)NN=Cc2cc(I)c(O)c(I)c2)c1 254760940 FFDIEEOLLRVQSM-UHFFFAOYSA-N 535.123 3.472 50 10 KGGE O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NN=Cc1ccccc1C(=O)O 1083888336 GIQPVHAECGYOLT-UHFFFAOYSA-N 516.373 3.493 50 10 KGGE COc1ccc(Cl)cc1N(CC(=O)NN=Cc1ccc(OCC(=O)O)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 1084506834 DVXWPNWTUOCEOO-UHFFFAOYSA-N 590.998 3.374 50 10 KGGE O=C(NS(=O)(=O)c1ccc(CNC(=O)c2ccnc(Cl)c2)cc1)Oc1ccc([N+](=O)[O-])cc1F 1858960634 XQHRFJYFQGNUQY-UHFFFAOYSA-N 508.871 3.190 50 10 KGGE CCC[C@H](NC(=O)CCS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)Nc1ccc(SC#N)cc1 1866805462 ISAWXOBXHBQXAJ-NRFANRHFSA-N 502.618 3.306 50 10 KGGE CCOC(=O)COc1ccccc1C=NNC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 2297453541 DLGFXYWOQVZXDA-UHFFFAOYSA-N 516.510 3.458 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCCS(=O)(=O)NCC(F)(F)C(F)(F)CI 2336536957 RAUNBZCYQPRLER-UHFFFAOYSA-N 550.312 3.078 50 10 KGGE COc1ccc(C(=O)NNc2ncnc(NNC(=O)C(c3ccccc3)c3ccccc3)c2[N+](=O)[O-])cc1 40658858 VGSQETMZXOQBGM-UHFFFAOYSA-N 513.514 3.426 50 10 KGGE CCc1ccc(OCC(=O)NNC(=S)NC(=O)c2cc(Br)ccc2OC)c(Br)c1 100228358 NTKXWHIMAQZIAK-UHFFFAOYSA-N 545.253 3.497 50 10 KGGE COc1cc(C=NNC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccccc2)ccc1OC(C)=O 254746876 LODWNJJETJMPPH-MFLGHKPGSA-N 501.495 3.270 50 10 KGGE CO[C@]1(NC(=O)CBr)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C([C@@H](C)Sc3nn[nH]n3)CS[C@H]21 255977949 HZPUFYPKSBSUHG-SGOPFIAHSA-N 645.561 3.036 50 10 KGGE COc1cc([C@@H]2C(C#N)=C(N)Oc3c2c(C)nn3Cc2cccc(F)c2)ccc1OCCN1CCOCC1 1865687202 LVUWXMXZOISLOG-AREMUKBSSA-N 519.577 3.317 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCC[C@@]2(CBr)CCC[C@@H]12 2165251510 WRVYNMMXOZGIRO-JRGCBEDISA-N 501.418 3.370 50 10 KGGE COc1cc(C=NNC(=O)CCCNC(=O)c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 1772719650 IZKMXFGDNKAADN-UHFFFAOYSA-N 504.499 3.483 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1[C@H](CBr)C[C@@H]2CCCC[C@@H]21 2240730553 HTQUTEUSYMCAFX-YYJDGNJWSA-N 501.418 3.369 50 10 KGGE CC[C@@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1ccc(B(O)O)cc1F 2285180642 JPRHTMPSRHINHI-QUGAMOGWSA-N 504.367 3.075 50 10 KGGE CCOCCOc1cccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)c3ccccc3)cc2)c1 10276941 SYCPBUYROJWCBO-UHFFFAOYSA-N 506.584 3.304 50 10 KGGE O=C(COc1ccc([N+](=O)[O-])cc1)NNC(=S)NC(=O)CCCOc1ccc(Cl)cc1Cl 12570283 GBVSGWUNSJQHAP-UHFFFAOYSA-N 501.348 3.162 50 10 KGGE Cc1ccc(OCC(=O)NC(=S)NNC(=O)COc2ccc(Cl)cc2C)c(Br)c1 12571099 SSWBRZRVOVIDJJ-UHFFFAOYSA-N 500.802 3.199 50 10 KGGE CCOc1ccc([C@H](O)CCC(=O)N/N=C/c2cc(OC)c(OCC(=O)OC)cc2Br)cc1 58894221 PHYZNQVCXSKAGJ-HUHXJTTESA-N 523.380 3.372 50 10 KGGE COC(=O)[C@]1(C)Nc2c(O)cc3c(c2C1=O)C[C@@H](Br)CN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1 59027458 SUWUAMDOMCWKCL-MZHQLVBMSA-N 588.411 3.406 50 10 KGGE CCc1ccc(OCC(=O)NC(=S)NNC(=O)CCC(=O)Nc2ccccc2Cl)c(Br)c1 100086907 RRRGDUJERJBLAA-UHFFFAOYSA-N 541.855 3.485 50 10 KGGE COC(=O)Oc1ccc(C=NNC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)cc1OC 1084549373 AZFAOPDPXFLLCR-UHFFFAOYSA-N 557.581 3.203 50 10 KGGE COc1ccccc1C(=O)NNC(=O)c1oc2c(c1C)C(=NNC(=O)c1cncc(Br)c1)CCC2 1772748406 XAMKJWXPKJOKPM-UHFFFAOYSA-N 540.374 3.299 50 10 KGGE COc1cccc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)Oc3ccc([N+](=O)[O-])cc3F)cc2)c1 1859004036 AESCGRCYDMAGDG-UHFFFAOYSA-N 517.491 3.192 50 10 KGGE N#CSc1ccc(NC(=O)[C@H](NC(=O)c2ccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)cc2)c2ccccc2)cc1 1866654631 HAFQEMDQMWRWEL-DNQXCXABSA-N 569.686 3.330 50 10 KGGE COc1cc(C=C(C#N)c2nnc3n2CCCCC3)ccc1OC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 2053622032 JEAXIHWVBYUART-UHFFFAOYSA-N 563.636 3.317 50 10 KGGE COc1ccc(C(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2C)cc1I 100082299 FEBVRKJLVVRNCY-UHFFFAOYSA-N 578.226 3.085 50 10 KGGE CC(=O)OCCOCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)C1=O 101341527 PAKILHNJBVXRMW-PCLIKHOPSA-N 568.586 3.482 50 10 KGGE COc1cc(C=NNC(=O)CSc2nc(-c3ccccc3)cs2)ccc1OCC(=O)N1CCOCC1 1772755227 VJOIWYYEZOWDDK-UHFFFAOYSA-N 526.640 3.299 50 10 KGGE O=S(=O)(NCC1(N(Cc2ccccc2)Cc2ccccc2)COC1)N1CCC(Br)CC1 1998904677 SHICWPIILRLVAE-UHFFFAOYSA-N 508.482 3.152 50 10 KGGE CO[C@@H]1[C@H](OC)CN(c2ncc(I)cc2Br)[C@H]1CBr 2225088688 VXQRTVUPLGLOLW-AXFHLTTASA-N 505.976 3.062 50 10 KGGE Nn1c(SCC(=O)N/N=C/c2cc(Br)c(O)c(Br)c2)nnc1-c1cccc([N+](=O)[O-])c1 104768649 KDGFKONUPOENMX-QPSGOUHRSA-N 571.211 3.040 50 10 KGGE COc1cc2[nH]c(C(=O)O)c(/C=N/NC(=O)COc3ccc(C(=O)NCc4ccccc4)cc3)c2cc1OC 1873496652 ZZMKZWOEBKVPMD-FJEPWZHXSA-N 530.537 3.342 50 10 KGGE Nn1c(SCC(=O)N/N=C/c2cccc(Br)c2)nnc1-c1ccc(Br)cc1 58987147 SMACUCHZSSIMEX-ZVBGSRNCSA-N 510.215 3.426 50 10 KGGE Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 100077739 ZMLPBVRLSNAHQF-UHFFFAOYSA-N 522.499 3.013 50 10 KGGE CC(=O)OCCN1C(=O)C(C#N)=C(C)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)C1=O 214420442 AFVDSDFKBYFMOQ-UCQKPKSFSA-N 524.533 3.466 50 10 KGGE COc1cccc(C=CC(=O)NCCc2ccc(S(=O)(=O)NC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)c1 2330911267 FPAFWDQAKJDPED-UHFFFAOYSA-N 525.539 3.453 50 10 KGGE O=C(CN1C(=O)/C(=N\NC(=O)c2ccccc2[N+](=O)[O-])c2cc(Br)ccc21)Nc1ccccc1 103312143 FJCGKBWOIFBJHP-QLYXXIJNSA-N 522.315 3.477 50 10 KGGE CCCOc1ccc(C(C)=NNC(=O)c2nnn(-c3nonc3N)c2CSc2ccccc2)cc1OC 254416405 FWRJFQJTCNCLGE-UHFFFAOYSA-N 522.591 3.476 50 10 KGGE NNC(=O)[C@@H]1CC[C@@H](COc2c(I)cc(I)cc2I)C1 2181784556 SMSWSKCRCRTNNH-HTQZYQBOSA-N 611.987 3.285 50 10 KGGE C/C(=N\NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccc(C)cc1 20073929 SOYCJSDNGSYRKI-PVPASAESSA-N 505.487 3.399 50 10 KGGE Cc1ncc(CO)c(C=NNC(=O)c2cccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)c1O 254735507 IOXZIODHWHXNKJ-UHFFFAOYSA-N 508.478 3.171 50 10 KGGE C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)SC1=NNC(=O)c1ccccc1O 1772718898 VLPBIMWWCOQUDP-KRWDZBQOSA-N 503.378 3.314 50 10 KGGE Cc1nc(I)c(NC(=O)N2CCC(Br)CC2)c(I)n1 2121868095 JBASIJRWRPYODS-UHFFFAOYSA-N 550.964 3.385 50 10 KGGE CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1ccc(B(O)O)cc1 2285013905 FGNOXZQVKOQRAQ-HHHXNRCGSA-N 500.404 3.278 50 10 KGGE COc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1cc(C)c(Cl)c(C)c1 9696084 SOFJVHJYRZTOFE-UHFFFAOYSA-N 500.802 3.442 50 10 KGGE Cc1cc(Br)cc(Br)c1OCC(=O)NC(=S)NNC(=O)c1cccc([N+](=O)[O-])c1 100081374 VVSXONSLAHFWGW-UHFFFAOYSA-N 546.197 3.143 50 10 KGGE Nn1c(SCCCC(=O)NN=Cc2cc([N+](=O)[O-])ccc2O)nnc1-c1ccc(Br)cc1 1084252931 UJMQHIXHBOPMJB-UHFFFAOYSA-N 520.369 3.058 50 10 KGGE COc1cc(C(=O)NCCC(=O)NN=Cc2ccc(OC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)cc(OC)c1OC 1772720629 UOQWYBJCTMBFFS-UHFFFAOYSA-N 595.605 3.228 50 10 KGGE O=C1C[C@@H](c2cc(I)cc(I)c2I)C(=O)O1 1951715274 LULHEGOIVFIYCX-LURJTMIESA-N 553.859 3.058 50 10 KGGE COc1ccc([C@H]2C(C#N)=C(N)Oc3cc(C)n(CCc4ccc(O)c(O)c4)c(=O)c32)c(OC)c1OC 2324504 UBXGWNNGKGDJRO-QFIPXVFZSA-N 505.527 3.055 50 10 KGGE Cc1ccc(C(=O)NNC(=S)NC(=O)CCC(=O)OCCCc2ccccc2)cc1Br 13999363 BCZHORDSRHRMKW-UHFFFAOYSA-N 506.422 3.349 50 10 KGGE COCCOc1ccc(C(=O)NNC(=O)c2ccc(OC)c(Br)c2)cc1Br 14661507 QPRDETMVNOWXTQ-UHFFFAOYSA-N 502.159 3.320 50 10 KGGE CCN(CC)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2ccc(S(=O)(=O)O)o2)cc1 83333632 GEPPYEUNVHVIDY-NMVQVFOTSA-N 510.572 3.294 50 10 KGGE Cc1cc(C=C(C#N)C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)n1CCC(C)C 2297486951 MMIVNMDFEKHWOW-UHFFFAOYSA-N 542.658 3.261 50 10 KGGE O=C(COc1ccc(Cl)cc1Br)NNC(=S)NC(=O)c1ccc(Br)o1 100103006 ZIOVLKYAEYFXBY-UHFFFAOYSA-N 511.579 3.173 50 10 KGGE C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4 227002454 ZNQOPMBNBKGFCU-OMEDFBJMSA-N 556.656 3.325 50 10 KGGE biogenic CC1(C)[C@]2(C(=O)NNC(=O)[C@]34CC[C@](C)(C(=O)[C@@H]3Br)C4(C)C)CC[C@@]1(C)C(=O)[C@@H]2Br 256020063 VBSPRTZZSUWMTI-GINFPNHISA-N 546.300 3.452 50 10 KGGE O=C(NNc1ncnc(NNC(=O)c2ccccc2Cl)c1[N+](=O)[O-])c1ccc(Br)cc1 40657878 KAEFMIGWYIQOSY-UHFFFAOYSA-N 506.704 3.315 50 10 KGGE CCOc1ccc([C@H](O)CCC(=O)N/N=C\c2cc(Br)c(OCC(=O)O)c(OC)c2)cc1 58894147 JZDJVIGYYBIRFE-HUTJOEHLSA-N 509.353 3.284 50 10 KGGE Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/NC(=O)C(=O)N/N=C/c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1 164129394 OFGDTAQCMJVHMI-GKTLAHRSSA-N 634.692 3.439 50 10 KGGE N#CC1=C(N)n2c(sc(=Cc3ccccc3I)c2=O)=C(C#N)[C@H]1c1ccccc1I 254440015 BEGARCXCCJLURJ-IBGZPJMESA-N 634.240 3.070 50 10 KGGE C=CCn1c(CNc2cccc3ccccc23)nnc1SCC(=O)NN=Cc1cnn(CCOC)c1 1084282498 CYMSCRXVJWWWLQ-UHFFFAOYSA-N 504.620 3.315 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=NNC(=O)c3[nH]cnc3C(=O)Nc3ccccc3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 2297642648 ZOZQNWWRCFJXPR-JQNGNQBNSA-N 631.730 3.091 50 10 KGGE CCOC(=O)c1ccc(-c2ccc(C=C3C(=O)N(CCOCCOC(C)=O)C(=O)C(C#N)=C3C)o2)cc1 2314620324 MZRVSLZOWPHBIC-UHFFFAOYSA-N 506.511 3.295 50 10 KGGE O=S1(=O)C[C@@H](Br)[C@H](OCc2ccc(I)c(Br)c2)C1 2325376975 PVLJUXMEQPJLNY-MWLCHTKSSA-N 509.985 3.131 50 10 KGGE BrC[C@@H]1CO[C@H]2CN(Cc3ccc(I)c(Br)c3)C[C@@H]2O1 2377356114 YYZOVNCEOBOXMO-SWHYSGLUSA-N 516.999 3.417 50 10 KGGE C[Si](C)(C)OC[C@@H]1O[C@@H](n2cnc(NC(=O)COc3ccccc3)nc2=O)C[C@@H]1O[Si](C)(C)C 1307209389 PDEQMBRLCVSPPJ-CMKODMSKSA-N 506.708 3.015 50 10 KGGE N#C[C@@H](O)c1cc(I)cc(I)c1I 1951381778 PMUGIWWBDYAONF-SSDOTTSWSA-N 510.838 3.057 50 10 KGGE CCOc1cc(C=C(C#N)C(=O)N2CCN(c3ccccc3)CC2)cc(I)c1OCC(=O)OC 2313567738 NQUICGVOOOERBJ-UHFFFAOYSA-N 575.403 3.497 50 10 KGGE CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(C)=O 5614700 SPTPIOQJNAVKCR-BJKOFHAPSA-N 522.473 3.308 50 10 KGGE CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1nc(B(O)O)ccc1Cl 2269541240 DDLGGGNRYBNJAX-JOCHJYFZSA-N 507.783 3.307 50 10 KGGE C[C@H](Br)C[C@H]1COCCN1S(=O)(=O)CCCCCCN1C(=O)c2ccccc2C1=O 2364218301 YNXVVARWKRAYPB-IRXDYDNUSA-N 501.443 3.047 50 10 KGGE O=C(COc1c(Cl)cc(Cl)cc1Br)NNC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 13623290 DTLXPWCPFRRITK-ZDUSSCGKSA-N 515.191 3.331 50 10 KGGE COc1cc(/C=N/NC(=O)/C(=C\c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)cc([N+](=O)[O-])c1O 20072790 GPBOJGFTYBVBBQ-OXSJMEIESA-N 503.515 3.296 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/NC(=O)c3ccccc3F)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 253530993 VOLDYLFKUZIQBG-HWZDGUNBSA-N 540.632 3.254 50 10 KGGE biogenic CN1CCN(C(=O)c2ccc(I)c(Br)c2)[C@H](CBr)C1 721618910 DOMDXFKBSFONES-SNVBAGLBSA-N 501.988 3.205 50 10 KGGE CCCCOc1ccc(C=NNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1 1084251056 YDRWIKHHRLRRIF-MHZLTWQESA-N 584.720 3.080 50 10 KGGE CSCCOC(=O)COc1ccc(C=NNC(=O)CN(c2ccc3c4c(cccc24)CC3)S(C)(=O)=O)cc1 1084491158 ZFYDGOYAAQSIHB-UHFFFAOYSA-N 555.678 3.140 50 10 KGGE O=C(CCCNC(=O)c1cccc([N+](=O)[O-])c1)NN=Cc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 1554143266 JSFDGYHFSOUIHB-UHFFFAOYSA-N 519.470 3.383 50 10 KGGE N#CC(=Cc1ccc(OCC(=O)O)c(I)c1)C(=O)N1CCN(c2ccccc2)CC1 2313567081 FUKYTRBAMCVWKX-UHFFFAOYSA-N 517.323 3.010 50 10 KGGE Cc1ccc(C(C)C)c(Oc2nc3ccccn3c(=O)c2/C=C(/C#N)C(=O)N[C@H]2CCS(=O)(=O)C2)c1 35549808 GNGYYUNPXPHOKF-LJLZWOEMSA-N 506.584 3.129 50 10 KGGE COc1ccc(Br)cc1/C=N/Nc1nnc(SCC(=O)NNC(=O)c2ccc(Cl)cc2)[nH]1 104461437 GHAAZLARNYSCGD-LSFURLLWSA-N 538.815 3.229 50 10 KGGE O=C(NNC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Oc2cccc(C(=O)NNC(=O)c3cccc([N+](=O)[O-])c3)c2)cc1 105670031 YUGOURPDYPUJEL-UHFFFAOYSA-N 584.501 3.445 50 10 KGGE Cc1ccccc1C(=O)N/N=C/[C@]12CC[C@@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O 253530943 JTBXPVNOEVMCSX-GXRHIEHRSA-N 536.669 3.424 50 10 KGGE biogenic CC(=O)NNC(=O)[C@@H](C)Sc1n[nH]c(NN=Cc2ccccc2OCc2cccc(Br)c2)n1 1084080022 GDBVAIAWCHOFDK-CYBMUJFWSA-N 532.424 3.240 50 10 KGGE CN1CCN(S(=O)(=O)c2cccc(C(=O)N[C@@H](Cc3ccc(F)cc3)C(=O)Nc3ccc(SC#N)cc3)c2)CC1 1866592641 HVBVRCDWJXZTCB-SANMLTNESA-N 581.695 3.315 50 10 KGGE CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1sc(B(O)O)cc1C 2268639905 SLHYYKJCZZRGHS-LMKMVOKYSA-N 506.433 3.306 50 10 KGGE COCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccc(NC(=O)C(C)C)cc1 100203424 TYIJRVNBHXETJW-UHFFFAOYSA-N 537.436 3.018 50 10 KGGE O=C(NN=Cc1ccccn1)c1ccc(O[C@@H]2OCCO[C@@H]2Oc2ccc(C(=O)NN=Cc3ccccn3)cc2)cc1 2069682282 PFJFRIKSJKZKOK-RNPORBBMSA-N 566.574 3.161 50 10 KGGE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NC[C@@]1(CBr)C[C@@H]1C(F)(F)F 2192576316 OGMWKKGMHTYLSN-KSSFIOAISA-N 511.360 3.192 50 10 KGGE CC(C)N(CCOCCBr)S(=O)(=O)CCCCCCN1C(=O)c2ccccc2C1=O 2364201531 HROSDVYSDUETSM-UHFFFAOYSA-N 503.459 3.295 50 10 KGGE Cc1ccc(N2C(=O)/C(=C\NNC(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3C2=O)c(C)c1 3437856 DYZPGWQYESMXLX-HAHDFKILSA-N 553.040 3.426 50 10 KGGE COCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)c3cccc(C)c3)cc2)cc1 14657193 AOUYDWXSDJUEIV-UHFFFAOYSA-N 506.584 3.222 50 10 KGGE CCCN1C(=O)C(=NNC(=O)CCCCCC(=O)NN=C2C(=O)N(CCC)c3ccccc32)c2ccccc21 254403834 QAMUFPRQXAHUFL-UHFFFAOYSA-N 530.629 3.491 50 10 KGGE C=CCNC(=O)C(=O)NN=Cc1ccc(CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)o1 1084297510 RTKRZXBZLWAHSH-UHFFFAOYSA-N 508.600 3.040 50 10 KGGE Cc1ccc(OCC(=O)NCc2ccc(S(=O)(=O)NC(=O)Oc3ccc([N+](=O)[O-])cc3F)cc2)cc1 1858957119 ISRVRIIQSMTPAO-UHFFFAOYSA-N 517.491 3.215 50 10 KGGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CC2(CCCC2)C[C@@H]1CBr 2164499831 DCOGLGYTATWOMP-FOIQADDNSA-N 501.418 3.370 50 10 KGGE CC[C@H](C)[C@@H](C(=O)Oc1ccc(/C=C(\C#N)C(=O)N2CCOCC2)cc1OC)N1C(=O)c2ccccc2C1=O 101830772 WOCCWBMEHLRTNU-MJCBGHTMSA-N 531.565 3.077 50 10 KGGE COc1cc(C=C(C#N)C(=O)N2CCN(c3ccccc3)CC2)cc(Br)c1OCC(=O)O 2313568105 RKMBXSVYXYTWKT-UHFFFAOYSA-N 500.349 3.177 50 10 KGGE C[C@H]1CN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3/C=C(\C#N)C(=O)N3CCOCC3)c2)C[C@@H](C)O1 110558352 AJPXYGNOMCSLHU-DOVZHTLQSA-N 561.664 3.103 50 10 KGGE COc1ccc(C(=O)NCC(=O)NN=Cc2cc(Br)cc(Br)c2OC)cc1OC 252607350 HBBSIOAKYZELNL-UHFFFAOYSA-N 529.185 3.118 50 10 KGGE COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)CCC(=O)Nc2cccc(Cl)c2C)cc1OC 13977339 QBRWEBLWADNOHK-CSKARUKUSA-N 504.996 3.120 50 10 KGGE COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3I)cc2)cc1OC 198739115 COPCRUIQSDIETJ-CCVNUDIWSA-N 587.370 3.408 50 10 KGGE Cc1occc1C(=O)NN=C[C@]12CC[C@@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O 254301540 RTMPFFLJATUAAV-RRHRNQPQSA-N 526.630 3.017 50 10 KGGE COc1ccc(C(C)=NNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1OC 1083912870 QEXWTVRXPCDMHU-UHFFFAOYSA-N 512.544 3.348 50 10 KGGE Cc1ccc(-c2csc3ncn(CC(=O)NNS(=O)(=O)c4ccc(OC(C)C)cc4)c(=O)c23)cc1 1860770449 IMHAQMIRFFHZHJ-UHFFFAOYSA-N 512.613 3.230 50 10 KGGE CCc1nn(-c2ccccc2)c2c1[C@H](c1ccc(OCCN3CCOCC3)c(OC)c1)C(C#N)=C(N)O2 1865687472 RXDQXLJOJYQYJL-RUZDIDTESA-N 501.587 3.372 50 10 KGGE O=C(CCCC[C@H]1CCSS1)NCCCOCCOCCOCCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21 2079490169 NTUJKFCBMVRCFR-ZOJNDGCKSA-N 634.931 3.489 50 10 KGGE Cc1nc(I)c(I)n1C[C@@H](O)Cc1nc(CCl)cs1 2139715963 WCCQEMIKOJBORI-QMMMGPOBSA-N 523.565 3.200 50 10 KGGE COc1ccc(-c2nn(-c3ccccc3)cc2C=NNC(=O)Cn2c(O)nc3ccccc3c2=O)cc1C 2328792499 LTHURMAXFXVUCX-UHFFFAOYSA-N 508.538 3.422 50 10 KGGE Cc1ccc(OCC(=O)NNC(=S)NC(=O)COc2ccc3ccccc3c2Br)cc1 12503340 NOGMQVCINNVOMW-UHFFFAOYSA-N 502.390 3.390 50 10 KGGE Cc1cccn2c(=O)c(/C=C(/C#N)C(=O)N[C@@H]3CCS(=O)(=O)C3)c(Oc3ccc(Cl)cc3Cl)nc12 103582770 NGZPKOZBRUONPB-IHWMJMDHSA-N 533.393 3.312 50 10 KGGE COc1ccc(N(CC(=O)NN=C(C)c2cccc(NC(C)=O)c2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 254832845 QOWFPVMZLPHLPX-UHFFFAOYSA-N 551.625 3.348 50 10 KGGE O=C(NN=Cc1cccc2ccccc12)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 1083921723 NEVBPXQCEJXJJQ-HHHXNRCGSA-N 562.673 3.054 50 10 KGGE O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NN=Cc1ccccn1 1084018192 LDYJCCYTEFWCME-UHFFFAOYSA-N 501.406 3.228 50 10 KGGE COc1ccc2[nH]c(C(=O)O)c(/C=N/NC(=O)COc3ccc(C(=O)NCc4ccccc4)cc3)c2c1 1873496385 OJJCAWAWUZXKRL-WKULSOCRSA-N 500.511 3.334 50 10 KGGE O=C(CSCC(=O)Nc1ccccc1)N/N=C1/C(=O)N(Cc2cccc([N+](=O)[O-])c2)c2ccccc21 59146349 PHHVVJJQDHRBJN-ZZIIXHQDSA-N 503.540 3.334 50 10 KGGE CCCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(OCC)c(Br)c2)cc1 100215516 GLKZBFSPXDGSAC-UHFFFAOYSA-N 538.420 3.129 50 10 KGGE COc1ccccc1N1CCN(C(=O)C(=O)NN=Cc2ccc(OCC(=O)Nc3ccccc3Cl)cc2)CC1 1084585266 OLBIYDGFRFQYIJ-UHFFFAOYSA-N 550.015 3.165 50 10 KGGE COc1ccccc1C(=O)NNC(=O)c1oc2c(c1C)C(=NNC(=O)c1cccc([N+](=O)[O-])c1)CCC2 1772745632 DTFHAYHABYZESF-UHFFFAOYSA-N 505.487 3.050 50 10 KGGE COc1ccc(B(O)O)cc1NC(=O)[C@@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21 2285023824 GKCAREVWSOMKDU-RUZDIDTESA-N 502.376 3.267 50 10 KGGE C[C@H](SCc1ccccc1)C(=O)N/N=C1/C(=O)N(CCN2C(=O)c3ccccc3C2=O)c2ccccc21 59147583 JUYWJXUOBPGLLY-TUOOXJGHSA-N 512.591 3.472 50 10 KGGE Cc1cc(C)c(OCC(=O)N/N=C2\C(=O)N(CCN3C(=O)c4ccccc4C3=O)c3ccccc32)c(C)c1 59156871 DZZKAONKJNMIIM-GDWJVWIDSA-N 510.550 3.154 50 10 KGGE O=C(NN=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 252638569 YEFIMEXOXYCEOV-SBUYRPJCSA-N 520.414 3.038 50 10 KGGE O=C(COc1ccc(C=NNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1)NC[C@@H]1CCCO1 725397474 BXFOGQGXWXIVBV-MHZLTWQESA-N 613.136 3.398 50 10 KGGE O=C(N/N=C1\C(=O)N(CCN2C(=O)c3ccccc3C2=O)c2ccccc21)c1cc(F)c(F)cc1Cl 59166610 BENFCCKESKHUCB-ANYBSYGZSA-N 508.868 3.395 50 10 KGGE C[C@H]1[C@H](OC(=O)CCC(=O)NCCc2ccc(O)c(O)c2)O[C@@H]2O[C@]3(C)CC[C@@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 215667792 LBQUZEGPLOWJBH-ZEOJZNQPSA-N 519.591 3.288 50 10 KGGE biogenic COc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)c2cc(C)cc(C)c2)cc1OC 1084425679 PSFMHGRWOSXWDX-UHFFFAOYSA-N 611.677 3.411 50 10 KGGE O=S(=O)(CI)Nc1cc(I)ccc1Br 1884477470 HROUTWGLXSEACU-UHFFFAOYSA-N 501.909 3.188 50 10 KGGE N#CC(=Cc1c(N2CCC3(CC2)OCCO3)nc2ccccn2c1=O)S(=O)(=O)c1ccc(Br)cc1 2314435481 RIKQQORLKWVHCD-UHFFFAOYSA-N 557.426 3.139 50 10 KGGE Cc1cc(Br)ccc1OCC(=O)NNC(=S)NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 13976749 XNRJMSWPEISWBI-UHFFFAOYSA-N 501.746 3.034 50 10 KGGE O=C(CSc1nnc(-c2cccc(Br)c2)n1-c1ccccc1)NNC(=O)C(F)(F)F 20829205 SCQVRMMDDPBXAD-UHFFFAOYSA-N 500.300 3.499 50 10 KGGE O=C(CN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21)N/N=C1\C(=O)Nc2ccccc21 40141416 ZJBOAONLAOCBFC-UHFFFAOYSA-N 516.355 3.106 50 10 KGGE COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2cncs2)cc1)NC(=O)[C@H](CSC)NC(=O)OC)C(C)C 160903587 APTIZNCZOZNDMV-QFVIIZQESA-N 700.884 3.200 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/NC(=O)CCc3ccccc3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 253530929 IRXHUJRVDQRQOD-IJQSEOSVSA-N 550.696 3.434 50 10 KGGE biogenic CCN(CC)c1c(/C=N/Nc2nnc(SCC(=O)NNC(=O)c3ccccc3)[nH]2)c(C)nn1-c1ccccc1 253570778 OBUWBTQFFTXQEI-JVWAILMASA-N 546.661 3.144 50 10 KGGE CC[C@H](C)[C@H](NC(=O)CCCNC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@@H]([C@@H]1C)[C@@]24OO3)C(=O)O 504347742 MKLSGYFZQOELAG-BJOBUVGVSA-N 582.691 3.030 50 10 KGGE biogenic COc1ccc(C(=O)NNC(=S)NC(=O)CCc2ccccc2Cl)cc1I 100283537 FIQGLNLHVYOTHD-UHFFFAOYSA-N 517.776 3.222 50 10 KGGE Cc1ccc(OCC(=O)NNC(=O)CCCCCCCC(=O)NNC(=O)COc2ccc(C)cc2C)c(C)c1 100096407 KGSHYKKUNLHEAD-UHFFFAOYSA-N 540.661 3.404 50 10 KGGE Cc1occc1C(=O)NN=C[C@]12CC[C@@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O 254301541 RTMPFFLJATUAAV-YFADLWLOSA-N 526.630 3.017 50 10 KGGE O=C(NS(=O)(=O)c1ccc(CNC(=O)c2cc(F)ccc2F)cc1)Oc1ccc([N+](=O)[O-])cc1F 1858960031 CXCXHIZZXFNHGF-UHFFFAOYSA-N 509.418 3.419 50 10 KGGE O=C(NS(=O)(=O)c1ccc(CCNC(=O)c2cc3ccccc3oc2=O)cc1)Oc1ccc([N+](=O)[O-])cc1 1859007059 AZZOKLHDINFDBU-UHFFFAOYSA-N 537.506 3.151 50 10 KGGE O=C(NN=Cc1cccc([N+](=O)[O-])c1)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@H]12 2297638742 LODGWRLHSKDXBY-QBRBXANFSA-N 501.536 3.290 50 10 KGGE Cc1ccccc1OCC(=O)NC(=S)NNC(=O)COc1ccc2ccccc2c1Br 12503213 YDJOIMWFDULVCA-UHFFFAOYSA-N 502.390 3.390 50 10 KGGE COc1ccc(C(=O)NNc2ncnc(Nc3ccc(I)cc3)c2[N+](=O)[O-])cc1 40649288 BITNNNIXEMFWCL-UHFFFAOYSA-N 506.260 3.499 50 10 KGGE C=CCn1c(CNc2ccc(Cl)cc2)nnc1S[C@H](C)C(=O)N/N=C/c1cnn(CCOC)c1 59913939 RKYWJINADBTBNP-KWJLSGNOSA-N 503.032 3.203 50 10 KGGE COc1ccc(Cl)cc1N(CC(=O)NN=Cc1cccnc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 1084517161 YSMGZXCNPTYQBD-UHFFFAOYSA-N 517.951 3.306 50 10 KGGE CCOc1c(Br)cc(C=NNC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@@H](C)C4)cc1OC 1772760253 IZWWGCGBTYMIBO-GFCCVEGCSA-N 534.436 3.298 50 10 KGGE O=C(NNc1ccccn1)[C@@H]1CCCN(C(=O)[C@@H]2CC(=O)N(c3ccc(OCc4ccccc4)cc3)C2)C1 1872962997 YEISAWJELVQSQE-DHIUTWEWSA-N 513.598 3.395 50 10 KGGE CN(C)c1ccnc(-n2cnc(I)c2I)c1CBr 2325302853 GTJICORFCOMUGA-UHFFFAOYSA-N 532.949 3.437 50 10 KGGE Cc1cc(OCC(=O)NNC(=S)NC(=O)COc2ccc3ccccc3c2)ccc1Br 12502646 SSSACUWVWJWPOV-UHFFFAOYSA-N 502.390 3.390 50 10 KGGE O=C(O)[C@H](CCCCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O 253495901 VDVFUGCEVPMQPA-JPUBAQHMSA-N 758.096 3.166 50 10 KGGE Cc1ccccc1OCC(=O)NN=Cc1cc(I)cc(I)c1O 254572051 BTFPWEXJCDXSEI-UHFFFAOYSA-N 536.107 3.439 50 10 KGGE COc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2cccc3c2OCCO3)c2cc(Cl)ccc2OC)cc1OC 1084141227 GQZAKIGZBUQKLT-UHFFFAOYSA-N 576.027 3.483 50 10 KGGE N#CSc1ccc(NC(=O)[C@@H](CO)NC(=O)CCC(=O)N2CCC[C@H]2c2nc3ccccc3s2)cc1 1867045918 MRLQAXXAXRNELP-UXHICEINSA-N 523.640 3.429 50 10 KGGE Cc1c(I)cc(B(O)O)cc1CNC(=O)OCC1c2ccccc2-c2ccccc21 1887520983 QIDCAQZUMKBUKG-UHFFFAOYSA-N 513.140 3.318 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@@H]2C[C@H](CBr)C[C@@H](C2)C1 2369313723 GFDNESSVUGKUJW-YJXLLHPSSA-N 501.418 3.084 50 10 KGGE COCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)[C@H](C)Oc1ccc(C)c(C)c1 10154374 UPRHIAXZZABVGU-HNNXBMFYSA-N 524.437 3.194 50 10 KGGE Cc1cc(Cl)ccc1OCC(=O)NNC(=S)NC(=O)CCCC(=O)OCCCc1ccccc1 14016371 YALYXLSIYBVXEL-UHFFFAOYSA-N 506.024 3.395 50 10 KGGE Cc1c(C(=O)NNC(=O)COc2ccccc2)oc2c1/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CCC2 101608402 VHOQXNNNVBOWCX-NLRVBDNBSA-N 522.474 3.397 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2cccc(OC)c2O)S(=O)(=O)c2ccc(C)cc2)cc1OC 1084392367 APZYWXRVJGRFHY-UHFFFAOYSA-N 513.572 3.072 50 10 KGGE O=C(Nc1c(I)ncnc1I)N1CCC(Br)CC1 2057388287 CBAIWPARTQTXHM-UHFFFAOYSA-N 536.937 3.077 50 10 KGGE CCc1cccc2c(C=C(C#N)C(=O)NCc3ccc4c(c3)OCO4)cn(CC(=O)N3CCOCC3)c12 2313624567 VXLGEXRQOQYWRW-UHFFFAOYSA-N 500.555 3.015 50 10 KGGE CCOc1ccc([C@H](O)CCC(=O)NN=Cc2ccc(OCC(=O)OC)c(I)c2)cc1 1083984057 UJNNIIQANKPZCG-LJQANCHMSA-N 540.354 3.206 50 10 KGGE Cc1ccccc1NC(=O)C(=O)NN=C1C[C@@H](C(=O)OCC(C)C)C(=NNC(=O)C(=O)Nc2ccccc2C)C[C@H]1C(=O)OCC(C)C 2297672408 IBSTTZPWSKYDIN-DNQXCXABSA-N 662.744 3.250 50 10 KGGE CC(=O)OCCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N(C)C)cc2)C1=O 101341251 STPURAXHTPWAEX-YZSQISJMSA-N 587.658 3.335 50 10 KGGE COCCCN1C(=O)C(C#N)=C(C)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N(C)C)cc2)C1=O 214289426 KUKLDCAKUUIKOG-UQQQWYQISA-N 559.648 3.418 50 10 KGGE CC[C@@](C)(NC(=O)c1ccc2c(c1)C(=O)N(CCCN(C)C)C2=O)C(=O)Nc1ccc(SC#N)cc1 1866610024 JJOVSDDMJXJBLM-AREMUKBSSA-N 507.616 3.345 50 10 KGGE Cc1cc(C(=O)N[C@H](CO)C(=O)Nc2ccc(SC#N)cc2)nn1-c1ccc(Br)cc1 1866848963 SYYCPNIIRPRULQ-LJQANCHMSA-N 500.378 3.246 50 10 KGGE CCOc1cc([C@H]2C(C#N)=C(N)Oc3[nH]nc(-c4cccc([N+](=O)[O-])c4)c32)ccc1OC(=O)N1CCOCC1 33353578 FOSJAHFLCRFCLS-NRFANRHFSA-N 532.513 3.433 50 10 KGGE CC(=NNC(=O)c1ccc(CSc2nncn2C)cc1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 254760007 SAMJMZXGZGMUJJ-UHFFFAOYSA-N 524.628 3.333 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@H](O)CC[C@]34/C=N/NC(=O)Cc3ccccc3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 38140245 JESBVNUXTAATBJ-LXURIVKHSA-N 536.669 3.044 50 10 KGGE COc1cc(C=NNC(=O)c2c(-c3ccccc3)nnn2-c2nonc2N)ccc1OC(=O)c1cccc([N+](=O)[O-])c1C 254557174 JOHHKHUZJYKBKW-UHFFFAOYSA-N 583.521 3.108 50 10 KGGE O=C(c1cc(Br)ccc1I)N1C[C@H](Br)[C@@H]2COC[C@H]21 2102179305 AWGTXKADOFPCQX-JBLDHEPKSA-N 500.956 3.288 50 10 KGGE CCOc1ccc([C@@H](O)CCC(=O)N/N=C\c2cc(I)c(O)c([N+](=O)[O-])c2)cc1 58892638 NLPBEJYSCXRQQK-QREGZJMFSA-N 513.288 3.268 50 10 KGGE CCOCCOc1cccc(C(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2Br)c1 100248647 SMYKTGMLDMLWHR-UHFFFAOYSA-N 575.279 3.341 50 10 KGGE N#C/C(=C/c1c(Oc2ccc(Cl)cc2Cl)nc2ccccn2c1=O)C(=O)N[C@@H]1CCS(=O)(=O)C1 102685491 GLRPGNFOWKEXCY-UZGISAJGSA-N 519.366 3.004 50 10 KGGE O=C(NN=Cc1cccnc1)c1ccc(O[C@@H]2OCCO[C@H]2Oc2ccc(C(=O)NN=Cc3cccnc3)cc2)cc1 254593045 ZMJNMKFBSMIDNC-KYJUHHDHSA-N 566.574 3.161 50 10 KGGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCC2(CCC2)[C@@H](CBr)C1 2164503056 SOVYOCFKBPTJSB-MGPUTAFESA-N 501.418 3.228 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCNS(=O)(=O)c1cc(N)c(F)cc1Br 2181744797 JDAKAYDSDKSSKG-UHFFFAOYSA-N 504.469 3.355 50 10 KGGE CC[C@@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1cc(B(O)O)ccc1OC 2283958997 GZWOTXAQGYGGDP-QUGAMOGWSA-N 502.376 3.267 50 10 KGGE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCC(CBr)(C(F)F)CC1 2289962732 CRJKQHOCYPEFAC-UHFFFAOYSA-N 507.397 3.381 50 10 KGGE COc1cc([N+](=O)[O-])cc(C=NNC(=O)C(=Cc2ccc(N(C)C)cc2)NC(=O)c2ccccc2)c1O 2295489464 GFEQAUNMUNTVCT-UHFFFAOYSA-N 503.515 3.296 50 10 KGGE O=C(CSc1n[nH]c(NN=Cc2cc(Br)cc(Br)c2O)n1)NNC(=O)c1ccc(F)cc1 1084108665 WINZZMHRPLOEDD-UHFFFAOYSA-N 587.229 3.174 50 10 KGGE O=C(NN=Cc1cc(Cl)cc(Cl)c1O)c1nonc1NCNc1nonc1C(=O)NN=Cc1cc(Cl)cc(Cl)c1O 1565517716 BJXYSBBZWNJNJT-UHFFFAOYSA-N 644.219 3.487 50 10 KGGE O=S1(=O)C[C@@H](I)[C@@H](OCc2cc(I)ccc2Cl)C1 2327241115 XWRUUSSOMJLXHL-MNOVXSKESA-N 512.534 3.062 50 10 KGGE Nc1c(NNC(=O)COc2ccc(Cl)cc2Cl)ncnc1N1CCN(c2ccc(F)cc2)CC1 40795542 OKHVKHZOTLYSLM-UHFFFAOYSA-N 506.369 3.353 50 10 KGGE NNC(=O)c1nc(COc2c(I)cc(I)cc2I)cs1 154936280 JZDMRLLDCOXXLR-UHFFFAOYSA-N 626.983 3.139 50 10 KGGE O=C(c1cc(I)ccc1Br)N1CCN2C[C@@H](Br)C[C@@H]2C1 405277693 SRSNNPBMLGLHAT-GXSJLCMTSA-N 513.999 3.347 50 10 KGGE CC(=NO)C(CCCCOC(=O)C(C)(CBr)C(=O)OCCCCC(=NO)C(C)=NO)=NO 725392299 RGXHZFUGWITYET-UHFFFAOYSA-N 523.381 3.175 50 10 KGGE COc1cc(/C=N/NC(=O)c2ccccc2NC(=O)c2cc([N+](=O)[O-])ccc2Cl)ccc1OCC(N)=O 100310940 AHHUUCQBFIVACJ-KKMKTNMSSA-N 525.905 3.137 50 10 KGGE CC[C@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCc2sc(B(O)O)cc2C1 2283968743 GETOHFKSDRPGHI-MRDQGFSESA-N 518.444 3.266 50 10 KGGE O=S1(=O)C[C@H](OCc2cc(I)ccc2Br)[C@@H](I)C1 2319226006 MRMTWPCUBMYFTK-QWRGUYRKSA-N 556.985 3.171 50 10 KGGE O=C(/C=C\c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)NNC(=O)[C@H]1COc2ccccc2O1 33659236 JYDVQIWOEAEMIJ-QOYCNBSOSA-N 513.959 3.141 50 10 KGGE COc1ccc(C(=O)NNC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2cncc(Br)c2)CCC3)cc1 101614408 MTSVTXKHCRMBJK-OVVQPSECSA-N 540.374 3.299 50 10 KGGE Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NN=C[C@]34CC[C@@H](O)C[C@]3(O)CC[C@@H]3[C@@H]4CC[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@]34O)C2)cc1 254297136 KLYYCWJVKBHYCS-MRWHVCBBSA-N 683.868 3.211 50 10 KGGE O=C(CSc1n[nH]c(NN=Cc2ccc(COc3ccc(F)cc3)o2)n1)NNC(=O)c1ccccc1 1083889753 XHLGOBKTKSDUPS-UHFFFAOYSA-N 509.523 3.115 50 10 KGGE Cc1c(C(=O)NCCCN2CCOCC2)oc2c1/C(=N/NC(=O)c1ccc(Br)cc1)CCC2 40811735 QLRDOUBFESHLOJ-ZXVVBBHZSA-N 517.424 3.273 50 10 KGGE CCCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cccc(OCCOc3ccccc3)c2)cc1 100162763 SRNUIUZYCQCTHM-UHFFFAOYSA-N 551.621 3.426 50 10 KGGE C/C(=N\NC(=O)[C@H](NC(=O)c1ccccc1)C1=NNC(=O)[C@H]2CCCC[C@H]12)c1cccc(Br)c1 257351929 HZGIBIFIAWTURJ-FOTBVDITSA-N 524.419 3.380 50 10 KGGE COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NN=Cc2ccc(OC)cc2OC)cc1 725421436 XNGDEHDPNHQODN-UHFFFAOYSA-N 511.600 3.096 50 10 KGGE O=C(CCC(=O)c1ccccc1)NCc1ccc(S(=O)(=O)NC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 1858959239 JOUKQEDPAQCXOR-UHFFFAOYSA-N 511.512 3.351 50 10 KGGE CC[C@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(OC)cc1B(O)O 2283973012 TXMIEELKBNNJAI-MRDQGFSESA-N 502.376 3.267 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CC[C@H](Br)C[C@@H]1C(F)(F)F 2361448717 IMIWEZPSYWEASR-KHIZAZIESA-N 515.323 3.131 50 10 KGGE O=C(COc1ccc(Cl)cc1Br)NNC(=S)NC(=O)CCC(=O)OCCc1ccccc1 100126319 BECANWPZSPRUPH-UHFFFAOYSA-N 542.839 3.069 50 10 KGGE COc1ccc(C=NNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c(OC)c1 1084428053 GFDLWHLWQFVLQP-UHFFFAOYSA-N 527.599 3.062 50 10 KGGE COCCNC(=O)C(C#N)=Cc1ccc(OC(=O)COc2ccc(Br)c(C)c2)c(OC)c1 2314737408 HVEHFJCAOMVVHL-UHFFFAOYSA-N 503.349 3.420 50 10 KGGE CC[C@H](C)[C@H](C(=O)Oc1ccc(C=C(C#N)C(=O)N2CCOCC2)cc1OC)N1C(=O)c2ccccc2C1=O 2314795844 WOCCWBMEHLRTNU-AVRWGWEMSA-N 531.565 3.077 50 10 KGGE O=C(CNC(=O)c1ccccc1Br)N/N=C1/C(=O)N(CCc2ccccc2)c2ccccc21 100053909 AWJBSKDMMZRVNG-BYNJWEBRSA-N 505.372 3.289 50 10 KGGE O=C(CCCCC(=O)NN/C=C1\C(=O)N(c2ccccn2)C(=O)c2ccccc21)NN/C=C1\C(=O)N(c2ccccn2)C(=O)c2ccccc21 150623538 UNXWGMZCWLFUFB-ZDSKVHJSSA-N 670.686 3.035 50 10 KGGE CC(=O)OCCCN1C(=O)C(C#N)=C(C)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1=O 214425689 UHEZYUSPRBTUTE-USHMODERSA-N 629.695 3.106 50 10 KGGE C=CCN1C(=O)C(=NNC(=O)c2cccc(C(=O)NN=C3C(=O)N(CC=C)c4ccccc43)c2)c2ccccc21 252616107 JXCDCLNIKGURDL-UHFFFAOYSA-N 532.560 3.020 50 10 KGGE COc1cc(C=NNC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccccc2)cc(OC)c1OC 252642750 ZPJDEIACKFNQCX-RTHPKTLNSA-N 503.511 3.362 50 10 KGGE CCOc1cc(C=NNC(=O)CNC(=O)c2ccc(OC)c(OC)c2)ccc1OC(=O)c1ccc(OC)cc1 263626633 PKCBBDQVHJARFE-UHFFFAOYSA-N 535.553 3.210 50 10 KGGE CSCC[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)N(C)C)c1)C(=O)Nc1ccc(SC#N)cc1 1866638915 NXYNOJUFMAOHNE-LJQANCHMSA-N 506.675 3.309 50 10 KGGE CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1ccc(B(O)O)s1 2269557820 IBARUJWWIJPZFC-XMMPIXPASA-N 506.433 3.340 50 10 KGGE Cc1c(NC(=O)C(C#N)=Cc2c(N3CCCCC3)nc3ccccn3c2=O)c(=O)n(-c2ccccc2)n1C 2297462576 LPGZDUXYROKWBT-UHFFFAOYSA-N 509.570 3.028 50 10 KGGE COc1ccc(C=CC(=O)NC(=S)NNC(=O)COc2ccc(Cl)cc2Br)cc1OC 2313653185 ZUCDCWBZJGDVTJ-UHFFFAOYSA-N 528.812 3.234 50 10 KGGE Cc1ccc(N2C(=O)/C(=C/NNC(=O)CSc3nnnn3-c3ccccc3C)c3ccccc3C2=O)cc1 103004111 AZOHWZVQQRVKBL-PXLXIMEGSA-N 525.594 3.220 50 10 KGGE COc1cc(-c2nnc(SCC(=O)NN/C=C3/C=CC=CC3=O)n2-c2ccccc2)cc(OC)c1OC 136506222 HKQIZCIKZIZKIO-ICFOKQHNSA-N 519.583 3.252 50 10 KGGE COc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2-c2cccc([N+](=O)[O-])c2)cc1COc1ccc([N+](=O)[O-])c(C)c1 254732965 NQBIVXSXWWDXQF-UHFFFAOYSA-N 614.535 3.376 50 10 KGGE O=C(NN=Cc1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1 254842437 JJBOJAKWBHPMET-UHFFFAOYSA-N 522.539 3.362 50 10 KGGE O=C(Cc1c(F)cccc1F)NCCc1ccc(S(=O)(=O)NC(=O)Oc2ccc([N+](=O)[O-])cc2F)cc1 1859008510 TVXDZTNLMNGIKZ-UHFFFAOYSA-N 537.472 3.391 50 10 KGGE CN(C)[C@H]1CN(C(=O)c2ccc(I)c(Br)c2)C[C@@H]1Br 2089917042 YCGAPUHOUOOTBJ-JQWIXIFHSA-N 501.988 3.203 50 10 KGGE N#CC(=Cc1c(Oc2ccc(Cl)cc2Cl)nc2ccccn2c1=O)C(=O)N[C@H]1CCS(=O)(=O)C1 2296544442 GLRPGNFOWKEXCY-HNNXBMFYSA-N 519.366 3.004 50 10 KGGE N#CC(=Cc1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCCCCC2)c1)C(=O)N[C@@H]1CCS(=O)(=O)C1 2314475729 BDJFXZADDQDXDT-RUZDIDTESA-N 593.731 3.314 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccc(Cl)cc2)oc2c1/C(=N/NS(=O)(=O)c1ccccc1)CCC2 40815072 OORSOZHXELQCPN-XIEYBQDHSA-N 500.964 3.335 50 10 KGGE O=C(CNC(=O)c1ccc(Br)cc1)N/N=C1/C(=O)N(CCc2ccccc2)c2ccccc21 100055114 IBDXQQOCILWZAO-BYNJWEBRSA-N 505.372 3.289 50 10 KGGE COc1cc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccccc3Cl)cc2)cc(OC)c1OC 100869944 ACIQKKUPWGQSKH-IPPBACCNSA-N 525.945 3.465 50 10 KGGE COCCCNC(=O)/C(C#N)=C/c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCCC2)c1 102989927 CWMMNXYOCBYLGN-OQKWZONESA-N 519.627 3.383 50 10 KGGE COc1ccccc1OCC(=O)NNC(=O)/C=C\c1ccc(OS(=O)(=O)c2ccc(C)cc2)c(OC)c1 103039860 QOUWNUBRNKWGQY-PTNGSMBKSA-N 526.567 3.020 50 10 KGGE COc1ccc(Br)cc1/C=N/NC(=O)CCCSc1nnc(-c2cccc([N+](=O)[O-])c2)n1N 104768725 IGUAOWIJMXEQRH-FSJBWODESA-N 534.396 3.361 50 10 KGGE CCOc1cc(C(=O)NN/C(C)=C2/C(=O)N(c3ccccc3)N=C2CC(=O)OC)cc(OCC)c1OCC 205944555 OQOOEHHYOAKLHI-JJIBRWJFSA-N 524.574 3.357 50 10 KGGE C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)NN=Cc1c(C)nn(-c2ccccc2)c1N(C)C 1084230518 JWTZWFQYHWUKMV-UHFFFAOYSA-N 555.672 3.060 50 10 KGGE Cc1cc(OCC(=O)NNC(=S)NC(=O)COc2cccc3ccccc23)ccc1Br 12574158 SHKHPUULBOZHFH-UHFFFAOYSA-N 502.390 3.390 50 10 KGGE N#CC1=C(N)n2c(sc(=Cc3ccccc3I)c2=O)=C(C#N)[C@@H]1c1ccccc1I 254440016 BEGARCXCCJLURJ-LJQANCHMSA-N 634.240 3.070 50 10 KGGE Nn1c(SCC(=O)NN=Cc2ccccc2OCc2ccccc2)nnc1-c1cccc([N+](=O)[O-])c1 1084632359 LJLXVWOSHBSGNQ-UHFFFAOYSA-N 503.544 3.389 50 10 KGGE COC(=O)c1cc(Br)cc(Br)c1NS(=O)(=O)CI 2056605495 NLQDCVWNRUSTKQ-UHFFFAOYSA-N 512.945 3.132 50 10 KGGE NNC(=O)[C@@H]1CC[C@H](COc2c(I)cc(Cl)cc2I)C1 2181784049 QTKMNQUXWZVMFN-JGVFFNPUSA-N 520.536 3.334 50 10 KGGE COCCCNC(=O)/C(C#N)=C\c1c(N2CCN(c3cccc(Cl)c3)CC2)nc2c(C)cccn2c1=O 102863674 YFSCJVDCDZXPQJ-SILNSSARSA-N 521.021 3.043 50 10 KGGE [N-]=[N+]=N[C@]1(CI)O[C@H](n2ccc(O)nc2=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 256003285 TYFCRBNYVYTFCX-KEXUJGGDSA-N 603.329 3.371 50 10 KGGE Nn1c(SCCCC(=O)NN=Cc2ccc(Br)cc2)nnc1-c1cccc([N+](=O)[O-])c1 1084051091 XYGYNXNZUKPMMF-UHFFFAOYSA-N 504.370 3.352 50 10 KGGE C=CCn1c(CNc2ccc(I)cc2)nnc1SCC(=O)NN=Cc1c(C)nn(C)c1C 1084090603 HULVLFBHVCXNND-UHFFFAOYSA-N 564.457 3.274 50 10 KGGE CC[C@@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1ccc(B(O)O)s1 2268638212 ICAOUPBKGYBUQM-CRICUBBOSA-N 506.433 3.340 50 10 KGGE COc1ccc(C(=O)NN=C[C@]23CC[C@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]23O)cc1 2297642604 URYMLBRCBBBXTC-ZGVSDGLDSA-N 552.668 3.124 50 10 KGGE O[C@H](CCl)COc1c(I)cc(I)cc1I 163104213 KINVGWPVCMHSHF-ZCFIWIBFSA-N 564.326 3.479 50 10 KGGE Cc1c(C(=O)NNC(=O)COc2ccccc2)oc2c1C(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CCC2 1772748598 VHOQXNNNVBOWCX-UHFFFAOYSA-N 522.474 3.397 50 10 KGGE COc1cc([C@H]2C(C#N)=C(N)Oc3c2c(C(F)(F)F)nn3-c2ccccn2)ccc1OCCN1CCOCC1 1865686832 CBQJSZINUVNJIX-NRFANRHFSA-N 542.518 3.224 50 10 KGGE COC[C@](CCCNC(=O)OC(C)(C)C)(NCCSSCCNC(=O)OC(C)(C)C)C(=O)O 2350355879 JSSZIVLHZMFTKA-NRFANRHFSA-N 511.707 3.257 50 10 KGGE CCN1C(=O)C(C#N)=C(C)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O 214210604 YOYGNPFRMQPESZ-UQQQWYQISA-N 557.632 3.172 50 10 KGGE Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O 261130120 KZKYYGSZDVZKNJ-JDFHOKRYSA-N 603.887 3.064 50 10 KGGE COc1ccc(C)cc1N(CC(=O)NN=Cc1ccc(OCC(=O)NC(C)C)cc1)S(=O)(=O)c1ccccc1 1084201096 AWCDPXKLIWQMAK-UHFFFAOYSA-N 552.653 3.253 50 10 KGGE O=C(CN1CCOCC1)NN=Cc1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 1084656391 VLOUMIPDSQWASZ-UHFFFAOYSA-N 511.760 3.372 50 10 KGGE Cn1cc(S(=O)(=O)NCCCONC(=O)OCC2c3ccccc3-c3ccccc32)c(CCl)n1 2009735276 PMXBKUHMDMYDRM-UHFFFAOYSA-N 504.996 3.298 50 10 KGGE N#CC1=C(c2ccccc2)C(=Cc2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCOCC3)c2)C(=O)N([C@@H]2CCS(=O)(=O)C2)C1=O 2314646807 PCWFDELSFABPJA-GDLZYMKVSA-N 709.806 3.477 50 10 KGGE CC(C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1sc(Cl)cc1B(O)O 2320686403 JPRXJYLELMRQRT-HSZRJFAPSA-N 512.824 3.261 50 10 KGGE CCOc1ccc([C@H](O)CCC(=O)N/N=C\c2cc(I)c(O)c([N+](=O)[O-])c2)cc1 58892637 NLPBEJYSCXRQQK-BYINCCNUSA-N 513.288 3.268 50 10 KGGE COCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccccc1I 100203172 RNDCKAMRRURJHW-UHFFFAOYSA-N 578.226 3.028 50 10 KGGE Cc1cc(B(O)O)c(CNC(=O)[C@@H](CC(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)s1 2269558844 OFWWEQOHUREEKG-XMMPIXPASA-N 506.433 3.306 50 10 KGGE CC(=O)OCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N(C)C)c2)C(C)=C(C#N)C1=O 2314620802 VJBATGRWGMWUFN-UHFFFAOYSA-N 587.658 3.335 50 10 KGGE Cc1cc(Br)ccc1OCC(=O)NC(=S)NNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 13976342 SBJYAWKOXCYGMN-UHFFFAOYSA-N 501.746 3.034 50 10 KGGE O=C(CCCCCCCC(=O)NNC(=O)c1ccc(NC(=O)C2CC2)cc1)NNC(=O)c1ccc(NC(=O)C2CC2)cc1 100057704 XDUXEWKNWYNCPI-UHFFFAOYSA-N 590.681 3.337 50 10 KGGE C/C(=N/NC(=O)c1ccc(CSc2nncn2C)cc1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 102979164 SAMJMZXGZGMUJJ-PKAZHMFMSA-N 524.628 3.333 50 10 KGGE CCOC(=O)[C@@H]1CCCN(C(=O)CCC(=O)O[C@@H]2O[C@@H]3O[C@]4(C)CC[C@@H]5[C@H](C)CC[C@H]([C@H]2C)[C@@]35OO4)C1 215668664 BAICKPYTNGBMML-SIPZJYSESA-N 523.623 3.320 50 10 KGGE biogenic COc1ccc(C=NNC(=O)COc2ccc(C(=O)NN=Cc3ccc(OC)c(OC)c3)cc2)cc1OC 254825058 YHWBRPVIAFPESE-UHFFFAOYSA-N 520.542 3.014 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N[C@@H](CCBr)COCc1ccccc1 1902792815 OMGNLWUNTKGNCA-MBSDFSHPSA-N 541.439 3.301 50 10 KGGE Cc1cc(Br)ccc1OCC(=O)NC(=S)NNC(=O)c1ccccc1I 100082267 XUXPNMVTDWOVQW-UHFFFAOYSA-N 548.200 3.077 50 10 KGGE CCN(CC)c1ccc(C=NNC(=O)c2nonc2C(=O)NN=Cc2ccc(N(CC)CC)cc2)cc1 1083895535 MIGUKNPMKFXSTM-UHFFFAOYSA-N 504.595 3.290 50 10 KGGE O=S(=O)(CI)Nc1cc(Br)ccc1I 1884478313 SRTPAYYSHQWGQY-UHFFFAOYSA-N 501.909 3.188 50 10 KGGE CC(=NNC(=O)CN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21)c1c(O)cc(C)oc1=O 2328662165 DCCJIRAOFGDDDP-UHFFFAOYSA-N 537.370 3.141 50 10 KGGE CCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)cc1 14016374 WTQWIHCDCWOEMX-UHFFFAOYSA-N 512.632 3.407 50 10 KGGE COc1cc(/C=N/NC(=O)c2ccc(S(=O)(=O)c3ccc(C(=O)N/N=C/c4ccc(O)c(OC)c4)cc3)cc2)ccc1O 103756223 VHPUMJWHJAZOON-LTTYKRRRSA-N 602.625 3.476 50 10 KGGE Cc1ccc(C(C)C)c(OCC(=O)NN=C2C(=O)N(CN3CCOCC3)c3ccc(Br)cc32)c1 254492156 DUXWYJXROIAKQO-UHFFFAOYSA-N 529.435 3.417 50 10 KGGE COc1ccc(C=NNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC 254622694 CEWRFSWDSHMZPD-UHFFFAOYSA-N 527.599 3.062 50 10 KGGE CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)O[C@@H]1CO[Si](C(C)C)(C(C)C)C(C)C 1083817562 PNWMRJFXDHQSLQ-YSFPZDHXSA-N 504.649 3.262 50 10 KGGE CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](Cl)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C 1848437872 QKCQMVXAOYYSJU-IUGZLZTKSA-N 510.986 3.207 50 10 KGGE CCOC(=O)[C@@H]1CCCN(c2nc3c(C)cccn3c(=O)c2C=C(C#N)C(=O)NCCc2ccccc2)C1 2296545911 ALOHHNXETVUIKI-JOCHJYFZSA-N 513.598 3.048 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCC[C@@H](Br)[C@H]1C(F)(F)F 2370251464 BMHZSTNDTCHUMP-KEYYUXOJSA-N 515.323 3.131 50 10 KGGE COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)c(OC)c1 252595887 CFCIJZLANYSSHD-USQSIFEZSA-N 518.482 3.262 50 10 KGGE O=S(=O)(C[C@H](Br)c1ccc(Br)cc1I)N1CCOCC1 2207269441 RXDSVCSFXOTZIM-NSHDSACASA-N 539.027 3.152 50 10 KGGE O=C(CSCc1cccc(Br)c1)NN=Cc1ccc(OCC(=O)N2CCOCC2)cc1 1084328454 YFCHQWRHAYYXLK-UHFFFAOYSA-N 506.422 3.070 50 10 KGGE O=S(=O)(NCCOCCCI)c1cc(Br)ccc1Br 2104022238 QUTCZKQRFGAKLV-UHFFFAOYSA-N 527.016 3.332 50 10 KGGE COc1ccc(N2CCN(c3nc4ccccn4c(=O)c3C=C(C#N)C(=O)NCc3ccccc3)CC2)cc1 2296846650 MTAIHYCCXWLEHG-UHFFFAOYSA-N 520.593 3.253 50 10 KGGE CCc1ccc(OCC(=O)NNC(=S)NC(=O)C=Cc2ccc([N+](=O)[O-])cc2)c(Br)c1 2313861714 DPNLPLULVXXPFA-UHFFFAOYSA-N 507.366 3.034 50 10 KGGE COc1cc(C(=O)NNC(=S)NC(=O)c2ccc(OCC(C)C)c(Br)c2)cc(OC)c1OC 100194064 WSILQZAQNGATSD-UHFFFAOYSA-N 540.436 3.459 50 10 KGGE O=C(CN1CCOCC1)NN=Cc1cc(Br)c(OCc2ccc3c(c2)OCO3)c(Br)c1 1084634006 ALYOOOWYLYULPI-UHFFFAOYSA-N 555.223 3.302 50 10 KGGE Nn1c(CCc2ccccc2)nnc1SCC(=O)NN=Cc1cc(Br)cc(Br)c1O 1084638255 ZIPSHFJLMIQIOS-UHFFFAOYSA-N 554.268 3.250 50 10 KGGE CCCCN1C(=O)C(=NNC(=O)CCC(=O)NN=C2C(=O)N(CCCC)c3ccc(OC)cc32)c2cc(OC)ccc21 1772720053 AKJXYYNLLYMJBB-UHFFFAOYSA-N 576.654 3.118 50 10 KGGE CC1CCN(c2ccc(N3C[C@H](C(=O)N4CCC[C@H](C(=O)NNc5ccccn5)C4)CC3=O)cc2)CC1 1872962453 TWJJPNMKWTTWHC-FCHUYYIVSA-N 504.635 3.053 50 10 KGGE CC[C@H](C)[C@@H](CI)NS(=O)(=O)CC(C)(C)CN1C(=O)c2ccccc2C1=O 2023039846 WDRQQANDXGLELQ-XJKSGUPXSA-N 506.406 3.078 50 10 KGGE Cc1ccc(NC(=O)CCC(=O)NNC(=O)c2ccc(C(=O)NNC(=O)CCC(=O)Nc3ccc(C)c(C)c3)cc2)cc1C 100051992 UKXITROTRGRJNF-UHFFFAOYSA-N 600.676 3.280 50 10 KGGE Cc1cn([C@@H]2O[C@@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]3[C@@H]2O)c(=O)nc1O 301054679 FXSUFWJWZYCZNU-RCLSDMTESA-N 500.741 3.472 50 10 KGGE COc1cc(C=NNC(=O)CN2CCOCC2)cc(I)c1OCc1ccc(I)cc1 1084394197 LXFCWEHIRNJQCC-UHFFFAOYSA-N 635.240 3.266 50 10 KGGE O=C(NNc1ccccn1)[C@@H]1CCCN(C(=O)[C@H]2CC(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C2)C1 1872960613 FSSHLJBGPWRJEJ-CABCVRRESA-N 509.916 3.489 50 10 KGGE CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1sccc1B(O)O 2269556959 CCPSHXVSKHDGTE-XMMPIXPASA-N 506.433 3.340 50 10 KGGE COc1nc(Oc2cccc(C=NNC(=O)Cn3nnc(-c4ccccc4Cl)n3)c2)nc(N2CCCCC2)n1 254762975 FPKCMHDQVVJUOX-UHFFFAOYSA-N 548.995 3.120 50 10 KGGE C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CI 263589456 KKOUPNKAJNZCGM-GIZUVNIVSA-N 502.364 3.338 50 10 KGGE COC(=O)COc1cccc(C=NNC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)c1 1084452212 QQABFOWFPBJPQA-UHFFFAOYSA-N 546.001 3.246 50 10 KGGE COCc1cc(C)nc(OCC(=O)NN=Cc2cc(I)c(OC)c(I)c2)c1C#N 1084473816 XUIJJKQRXNCQLN-UHFFFAOYSA-N 620.185 3.155 50 10 KGGE COc1ccc(CCN2C(=O)C(C#N)=C(C)/C(=C\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C2=O)cc1OC 101233199 CBBGWQVZYFWYSM-QGOAFFKASA-N 507.459 3.268 50 10 KGGE COc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)CNC(=O)c3ccccc3I)c2)cc1 105055255 GPTLFEYHXBAJNA-MZJWZYIUSA-N 557.344 3.399 50 10 KGGE COc1ccccc1C=NNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1 725447061 UPRGVUKUSIDNPZ-UHFFFAOYSA-N 511.600 3.096 50 10 KGGE CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1cccc(B(O)O)c1 2285025966 FYLVKKSGNHQYBD-HHHXNRCGSA-N 500.404 3.278 50 10 KGGE CCOCCOc1cccc(C(=O)NC(=S)NNC(=O)COc2ccc(CC)cc2Br)c1 10276925 UAADOWZDQCUNIG-UHFFFAOYSA-N 524.437 3.141 50 10 KGGE COC(=O)COc1ccc(C=NNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 1084176633 WMKLIVRYBBWLEE-UHFFFAOYSA-N 513.547 3.032 50 10 KGGE COc1cc(C=NNC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)ccc1O 1084234734 AIYPNVBQOFYTDK-UHFFFAOYSA-N 513.572 3.072 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2ccc(OC(C)=O)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 1084360276 CHQDBXFJKPFPMM-UHFFFAOYSA-N 525.583 3.283 50 10 KGGE C[C@@H](C(=O)NNS(=O)(=O)c1ccc(C(C)(C)C)cc1)n1cnc2sc3c(c2c1=O)CC[C@@H](C)C3 1860770659 QWFBJVXUVUMQTJ-CABCVRRESA-N 502.662 3.451 50 10 KGGE CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1nc(B(O)O)ccc1Cl 2269541244 DDLGGGNRYBNJAX-QFIPXVFZSA-N 507.783 3.307 50 10 KGGE Cc1ccc(C(=O)NNC(=O)c2oc3c(c2C)/C(=N/NC(=O)Cc2ccc([N+](=O)[O-])cc2)CCC3)cc1 101607147 SIZINSJKWJUCTO-NHFJDJAPSA-N 503.515 3.279 50 10 KGGE Cc1c(C(=O)NNC(=O)COc2ccccc2)oc2c1/C(=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC2 101615101 XGXKYMGXSZTQDA-VVEOGCPPSA-N 552.403 3.418 50 10 KGGE COc1ccc(CCN2C(=O)C(C#N)=C(C)/C(=C/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C2=O)cc1OC 209888441 CBBGWQVZYFWYSM-AQTBWJFISA-N 507.459 3.268 50 10 KGGE CCOc1ccc(-c2c(C(=O)NN=C(C)/C=C\c3ccc(N(C)C)cc3)nnn2-c2nonc2N)cc1 254798033 SATQWORCUXNOKI-RENKWDTESA-N 501.551 3.183 50 10 KGGE O=C(O)COc1c(I)cc(C=NNC(=O)CC[C@H](O)c2ccccc2)cc1I 1083946178 MOEJPHFZBGKVGT-INIZCTEOSA-N 608.170 3.323 50 10 KGGE N#CSc1ccc(NC(=O)[C@H](CSCc2ccccc2)NC(=O)C[C@@H]2CCS(=O)(=O)C2)cc1 1866586413 JRQAJUYGDFVUGL-RXVVDRJESA-N 503.671 3.441 50 10 KGGE COc1ccc(CBr)c(-n2cnc(I)c2I)n1 2217067359 OSMCOFRWAMZEFG-UHFFFAOYSA-N 519.906 3.380 50 10 KGGE O=C(CCC(=O)NNc1nc2ccccc2c2nc(-c3ccccc3)nn12)NCc1ccc2c(c1)OCO2 20286986 UTKOKCWEJCGKBK-UHFFFAOYSA-N 509.526 3.213 50 10 KGGE COc1ccc(C(=O)NNC(=S)NC(=O)COc2c(C)cc(Br)cc2Br)cc1 100081416 XMKCKFYRUUVRED-UHFFFAOYSA-N 531.226 3.243 50 10 KGGE Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N\NC(=O)C(=O)N/N=C/c2ccccc2OS(=O)(=O)c2ccc(C)cc2)cc1 164065386 YFNCZJITTZHPFA-QXLZFTBOSA-N 634.692 3.439 50 10 KGGE CCOc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2CSC2=NCCS2)ccc1OC(=O)c1ccc(F)cc1 254393946 ZNSFYSCRMDHVGU-UHFFFAOYSA-N 611.641 3.089 50 10 KGGE COc1ccc(NC(=O)COc2ccc(C=NNC(=O)[C@@H](C)N(c3ccc(OC)cc3)S(C)(=O)=O)cc2)cc1 1084244183 MOFRRPZKJCXSSZ-LJQANCHMSA-N 554.625 3.026 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCCS(=O)(=O)N1CCC(OCCCBr)CC1 2207520121 TVTLCBDUFHHVJR-UHFFFAOYSA-N 501.443 3.049 50 10 KGGE CCCc1nn(-c2ccccn2)c2c1[C@H](c1ccc(OCCN3CCOCC3)c(OC)c1)C(C#N)=C(N)O2 1865687038 HWVZHKVWVXEUEV-RUZDIDTESA-N 516.602 3.158 50 10 KGGE CC(C=Cc1ccc(N(C)C)cc1)=NNC(=O)c1nnn(-c2nonc2N)c1CSc1ccccc1 2297512722 DXCDENOQDOMOBZ-UHFFFAOYSA-N 503.592 3.410 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCCCS(=O)(=O)NCCCCCI 2301116083 AWMQUQFAHLAVQS-UHFFFAOYSA-N 506.406 3.368 50 10 KGGE Cc1ccc(C(C)C)c(Oc2nc3ccccn3c(=O)c2C=C(C#N)C(=O)N[C@H]2CCS(=O)(=O)C2)c1 2314436795 GNGYYUNPXPHOKF-IBGZPJMESA-N 506.584 3.129 50 10 KGGE CCOc1ccc(C(=O)NCC(=O)NN=Cc2ccc(OC(=O)c3ccc(OC)c(OC)c3)cc2)cc1 254616755 CIXFIHDHXQEUTM-UHFFFAOYSA-N 505.527 3.202 50 10 KGGE O=C1NC(=O)[C@H](c2cc(Br)c(I)c(Br)c2)[C@@H]1Br 1946434760 NQKGWXIGNQHYQR-RQJHMYQMSA-N 537.771 3.320 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=NNC(=O)c3[nH]cnc3C(=O)Nc3ccccc3)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 2297642650 ZOZQNWWRCFJXPR-OMLCCFEHSA-N 631.730 3.091 50 10 KGGE CCNC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1 2314475856 DLIHYLJKMQIBHF-BGYRXZFFSA-N 519.627 3.380 50 10 KGGE CC[C@@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(B(O)O)cc1OC 2283966367 UUMHHKKYLYYYNB-QUGAMOGWSA-N 502.376 3.267 50 10 KGGE COC(=O)c1cccc(C(=O)NC(=S)NNC(=O)COc2ccc3ccccc3c2Br)c1 10294025 RSLPCDFXIGBGPS-UHFFFAOYSA-N 516.373 3.103 50 10 KGGE O=C(CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)NNC(=O)C(F)(F)F 59777295 TVLCEEFJOMTPQN-UHFFFAOYSA-N 500.300 3.499 50 10 KGGE COc1ccc(OCC(=O)NNC(=S)NC(=O)COc2c(C)cc(Br)cc2Br)cc1 100088339 FDCDRYYWKHQBOC-UHFFFAOYSA-N 561.252 3.008 50 10 KGGE COC(=O)[C@@H](C(=O)N[C@H](N)C(Cl)(Cl)Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1 110544825 WLHFUIJWSVNHGI-OFNKIYASSA-O 524.792 3.293 50 10 KGGE N#CC1=C(c2ccccc2)/C(=C\c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCOCC3)c2)C(=O)N([C@@H]2CCS(=O)(=O)C2)C1=O 205777110 PCWFDELSFABPJA-HIQWWTPOSA-N 709.806 3.477 50 10 KGGE CCOc1cc(C=NNC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC(=O)c1ccc(OC)cc1 254821861 MQKKGSRNKPRRMR-UHFFFAOYSA-N 565.579 3.219 50 10 KGGE O=C(CN1CCOCC1)NN=Cc1cc(Br)c(OCc2cccc([N+](=O)[O-])c2)c(I)c1 1084421690 VJBMBTBFLSCWJF-UHFFFAOYSA-N 603.211 3.323 50 10 KGGE O=C(NS(=O)(=O)c1ccc(CCNC(=O)c2ccnc(Cl)c2)cc1)Oc1ccc([N+](=O)[O-])cc1F 1859006777 BRKFBIGIRWTDJY-UHFFFAOYSA-N 522.898 3.232 50 10 KGGE CC(=O)Oc1ccc(C[C@H](NC(=O)CC[C@@H]2CCS(=O)(=O)C2)C(=O)Nc2ccc(SC#N)cc2)cc1 1866929391 OXRXZMOBWDZIGK-XXBNENTESA-N 529.640 3.066 50 10 KGGE O=C(N[C@@H](CS(=O)(=O)C[C@H]1C[C@@H]1Br)C(=O)O)OCC1c2ccccc2-c2ccccc21 1893200681 KNMFAOVPMCKLAF-CWVNLOTRSA-N 508.390 3.177 50 10 KGGE O=C(NN=Cc1ccccn1)c1ccc(O[C@H]2OCCO[C@@H]2Oc2ccc(C(=O)NN=Cc3ccccn3)cc2)cc1 2069682281 PFJFRIKSJKZKOK-LOYHVIPDSA-N 566.574 3.161 50 10 KGGE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@@]2(CBr)CCC[C@]2(F)C1 2176638298 ZHPXSSSKEFVGTG-SFTDATJTSA-N 501.418 3.228 50 10 KGGE CC[C@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1cc(B(O)O)ccc1F 2283986632 GIZZBIWCUOIKFA-MRDQGFSESA-N 504.367 3.075 50 10 KGGE COCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccccc2Br)cc1Br 100202022 ISKHLGFZPUHMDA-UHFFFAOYSA-N 531.226 3.186 50 10 KGGE COc1ccc(Cl)cc1N(CC(=O)NN=Cc1ccccc1C(=O)O)S(=O)(=O)c1ccccc1 725437704 BVWDCQJADADSQL-UHFFFAOYSA-N 501.948 3.392 50 10 KGGE Cc1cccc(N(CC(=O)NN=Cc2ccc(OCC(=O)NC(C)C)cc2)S(=O)(=O)c2ccccc2)c1 1084349168 ZFHDXNWVMVTWLO-UHFFFAOYSA-N 522.627 3.244 50 10 KGGE O=C(O)c1ccc(C=NNC(=O)c2ccc(S(=O)(=O)c3ccc(C(=O)NN=Cc4ccc(C(=O)O)cc4)cc3)cc2)cc1 1084601348 UVMFGUFAWOHQCQ-UHFFFAOYSA-N 598.593 3.444 50 10 KGGE CS(=O)(=O)c1ccc(-n2nc(CBr)c(I)c2C(F)(F)F)nc1 2078928360 CGMGIBKICDKFNQ-UHFFFAOYSA-N 510.073 3.189 50 10 KGGE Cn1nc(C(=O)NCCSSCCNC(=O)OC(C)(C)C)c(B2OC(C)(C)C(C)(C)O2)c1Cl 2282036044 CWEBIKFFSAOGQO-UHFFFAOYSA-N 520.914 3.009 50 10 KGGE CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)[C@H](C)c1nscc1B(O)O 2285025346 KHSQMSCGFRXWEM-MZNJEOGPSA-N 521.448 3.296 50 10 KGGE CC[C@](C)(COc1c(I)cc(Cl)cc1I)C(=O)NN 2343164254 CPQUHNROQWLTTQ-GFCCVEGCSA-N 508.525 3.334 50 10 KGGE C=CCn1c(CNc2ccc(Cl)cc2)nnc1S[C@@H](C)C(=O)N/N=C/c1cnn(CCOC)c1 59913938 RKYWJINADBTBNP-YEEYNWEUSA-N 503.032 3.203 50 10 KGGE COc1cc(C=NNC(=O)C(=O)NCc2ccccc2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 252590524 ATAOXZUTXLWMNW-UHFFFAOYSA-N 528.487 3.498 50 10 KGGE C=CCn1c(CNc2ccc(I)cc2)nnc1S[C@@H](C)C(=O)N/N=C/c1cnn(CCOC)c1 253564385 GLAFWDBKIPLCDD-YEEYNWEUSA-N 594.483 3.155 50 10 KGGE O=C(COc1ccccc1I)NN=Cc1cc(Br)c(N2CCOCC2)o1 1084357457 PLBUDUYLABZRDC-UHFFFAOYSA-N 534.148 3.012 50 10 KGGE CCCc1nn(-c2ccccn2)c2c1[C@@H](c1ccc(OCCN3CCOCC3)c(OC)c1)C(C#N)=C(N)O2 1865687039 HWVZHKVWVXEUEV-VWLOTQADSA-N 516.602 3.158 50 10 KGGE O=S1(=O)C[C@H](I)[C@H](OCc2c(Br)cccc2Br)C1 2318201235 AHJXUGVHZXBJSU-WDEREUQCSA-N 509.985 3.329 50 10 KGGE COc1ccc(C=CC(=O)NNC(=O)Cn2cnc3sc(C)c(-c4ccccc4)c3c2=O)cc1OC 2325890883 XGSIRAKGLHHYJZ-UHFFFAOYSA-N 504.568 3.311 50 10 KGGE CC[C@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCc2scc(B(O)O)c2C1 2361635475 MYQDAQHJPKVFMX-MRDQGFSESA-N 518.444 3.266 50 10 KGGE COc1ccc(CC(=O)NCC(=O)NN=Cc2cc(OC)c(OCc3ccccc3)cc2[N+](=O)[O-])cc1 254498307 AFJHITAPHLTENV-UHFFFAOYSA-N 506.515 3.000 50 10 KGGE CCOc1cc(C=NNC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1 1772720763 XRKANLRSQXSJAX-UHFFFAOYSA-N 625.631 3.236 50 10 KGGE Cc1cc(CN(C)C(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)sc1B(O)O 2268681140 ZSMHDAPWDQYFBA-XMMPIXPASA-N 506.433 3.258 50 10 KGGE CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCc2scc(B(O)O)c2C1 2361644308 UKYDBHGHRNQXSC-RUZDIDTESA-N 518.444 3.266 50 10 KGGE COc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2C)cc1I 100078876 FLGGPQQLQBDJRF-UHFFFAOYSA-N 578.226 3.085 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2cccc(OC3CSC3)c2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 1084655127 RVBNWUVIRMGCEU-UHFFFAOYSA-N 586.648 3.452 50 10 KGGE COc1ccc(B(O)O)cc1NC(=O)[C@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21 2285005593 GKCAREVWSOMKDU-VWLOTQADSA-N 502.376 3.267 50 10 KGGE COc1cc(C(=O)NNC(=O)COc2ccc(Br)cc2Br)cc(OC)c1OC 100053986 IVWGNJRERPTGMA-UHFFFAOYSA-N 518.158 3.077 50 10 KGGE O=C(c1ccc(I)c(Br)c1)N1CCN(CCBr)CC1 721512052 UTFSEJFPMZOVJG-UHFFFAOYSA-N 501.988 3.206 50 10 KGGE O=C(NN=Cc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)o1)C(=O)N1CCCC1 1084363983 SSMSQLZIDAGGQB-UHFFFAOYSA-N 529.018 3.397 50 10 KGGE CCCC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)C(=O)Nc1ccc(SC#N)cc1 1866593147 VKWVFCWZGYWRFB-HSZRJFAPSA-N 529.688 3.123 50 10 KGGE N#CSc1ccc(NC(=O)[C@@H](NC(=O)c2ccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)cc2)c2ccccc2)cc1 1866654633 HAFQEMDQMWRWEL-ZEQRLZLVSA-N 569.686 3.330 50 10 KGGE O=C(COc1cccc2ccccc12)NNC(=S)NC(=O)c1ccccc1I 12501600 QKRKIVOJLMPAJI-UHFFFAOYSA-N 505.337 3.159 50 10 KGGE COC(=O)N[C@@H](C(=O)N[C@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@H](NC(=O)OC)C(C)C)C(C)C 150338979 VYMKRRDHEOUFPR-VWPRMMSESA-N 676.815 3.431 50 10 KGGE COc1cc(C(=O)Oc2cccc(C=NNC(=O)COc3ccccc3[N+](=O)[O-])c2)cc(OC)c1OC 254491713 XEOVPYHTUJYCAH-UHFFFAOYSA-N 509.471 3.369 50 10 KGGE COc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2ccc(OCC#N)cc2)c2ccc(C)cc2)cc1OC 254557048 CUIUHXWLGMQEBH-UHFFFAOYSA-N 522.583 3.260 50 10 KGGE CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)NN=Cc2ccc(OCC)c(OCC)c2)c(OC)c1 1084637335 TWRIEIPZVOTLHW-AREMUKBSSA-N 554.600 3.213 50 10 KGGE Cc1ccc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)Oc3ccc([N+](=O)[O-])cc3F)cc2)cc1 1859003963 ZMYHUWWQNBISAZ-UHFFFAOYSA-N 501.492 3.492 50 10 KGGE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CC[C@@](CBr)(C(F)(F)F)C1 2167690856 XNXZXGZLGOZMKF-SFHVURJKSA-N 511.360 3.288 50 10 KGGE COc1cc(/C=N/NC(=O)CCNC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1 100869879 YEAUZLKONOQAIF-ATZGPIRCSA-N 625.631 3.236 50 10 KGGE COc1ccc(CCN(C)S(=O)(=O)c2ccc(OC)c(N3CCN(C(=O)C(Cl)Cl)CC3)c2)cc1OC 103175772 QFAQHVATLSHBKH-UHFFFAOYSA-N 560.500 3.028 50 10 KGGE CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCc2scc(B(O)O)c2C1 2361642131 UKYDBHGHRNQXSC-VWLOTQADSA-N 518.444 3.266 50 10 KGGE O=C(NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(F)cc2F)cc1)Oc1ccc([N+](=O)[O-])cc1F 1859007471 QOHPFDYYTUZCOE-UHFFFAOYSA-N 523.445 3.462 50 10 KGGE O=C(c1ccc(I)c(Br)c1)N1C[C@H](Br)[C@@H]2COC[C@H]21 2102190359 RTJUPKMZFWKAJP-PTOFAABTSA-N 500.956 3.288 50 10 KGGE Cc1cc(OCC(=O)NNC(=S)NC(=O)CCC(=O)OCCCc2ccccc2)cc(C)c1Cl 13999177 RPLVPSGXVJTEMR-UHFFFAOYSA-N 506.024 3.314 50 10 KGGE CCCOc1ccc([C@H](C(=O)NC2CCCCC2)N(CCN2CCOCC2)C(=O)CCl)cc1OC 97914607 IYVXIESSGHLWAL-RUZDIDTESA-N 510.075 3.374 50 10 KGGE COC(=O)C[C@H]1SC2=C(C(=O)Nc3ccc(OC)cc3)[C@@H](c3c(F)cccc3F)C(C#N)=C(N)N2C1=O 101382615 BGQSUJJQMVUVNX-IEBWSBKVSA-N 526.521 3.122 50 10 KGGE O=C(c1cc(Br)ccc1I)N1CCN2C[C@@H](Br)C[C@H]2C1 405272077 PCOUZKYHKYKOCJ-QWRGUYRKSA-N 513.999 3.347 50 10 KGGE CN(CCBr)CCN(C)C(=O)c1cc(Br)ccc1I 691339658 ZDOGBJFWIDPTBQ-UHFFFAOYSA-N 504.004 3.452 50 10 KGGE CC(=O)Nc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NN=Cc2ccc(OCC(=O)NCc3ccco3)cc2)cc1 725417045 BWOPBRUPEKAPIH-UHFFFAOYSA-N 631.711 3.317 50 10 KGGE C[Si](C)(C)OC[C@@H]1O[C@H](n2cnc(NC(=O)COc3ccccc3)nc2=O)C[C@H]1O[Si](C)(C)C 1307209390 PDEQMBRLCVSPPJ-HBFSDRIKSA-N 506.708 3.015 50 10 KGGE O=S1(=O)C[C@H](Br)[C@H](OCc2cc(I)ccc2Br)C1 2319211075 AQNWDTINJRNEEH-WDEREUQCSA-N 509.985 3.131 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCN[C@@]1(C(=O)O)C[C@H]2[C@@H](C1)OCCN2C(=O)OC(C)(C)C 2377097531 DHFQKQFKOOVAAL-DMPWYTOCSA-N 521.702 3.104 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccc(Cl)cc2)oc2c1/C(=N/NS(=O)(=O)c1ccc(F)cc1)CCC2 40826185 KDMFXOXOKQAOMD-NLRVBDNBSA-N 518.954 3.474 50 10 KGGE COc1ccc(S(=O)(=O)N2CCC(C(=O)NN=C(C)c3ccc(NC(=O)c4cccnc4)cc3)CC2)cc1 254612660 VOLSBXXXNHHSCS-UHFFFAOYSA-N 535.626 3.284 50 10 KGGE O=C(NS(=O)(=O)c1ccc(CCNC(=O)c2cc(F)ccc2F)cc1)Oc1ccc([N+](=O)[O-])cc1F 1859007764 VVAQKLAGDMIXKN-UHFFFAOYSA-N 523.445 3.462 50 10 KGGE C#Cc1cccc(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)Oc2ccc([N+](=O)[O-])cc2)c1 2060424588 BNDRDCHFGXGGCN-UHFFFAOYSA-N 825.902 3.491 50 10 KGGE O=C1OC(=O)[C@H]2CC[C@H]1N2c1cc(Br)c(I)c(Br)c1 2095438576 XVXUFRNXNJSKIM-RKDXNWHRSA-N 500.912 3.237 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NC[C@H]1CCC2(CCC2)[C@H]1Br 2164513591 KYGKSAREKOOSFV-LIVBEALHSA-N 501.418 3.274 50 10 KGGE CC[C@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1cccc(B(O)O)c1 2283960501 YTRVKVDATIHBOV-UZTOHYMASA-N 500.404 3.278 50 10 KGGE CC[C@@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1ccc(B(O)O)cc1F 2285180643 JPRHTMPSRHINHI-WGDIFIGCSA-N 504.367 3.075 50 10 KGGE CCOc1cc(C=C(C#N)C(=O)N2CCN(c3ccccc3)CC2)cc(I)c1OCC(=O)O 2313567914 POMKYFFJMUNLPS-UHFFFAOYSA-N 561.376 3.409 50 10 KGGE COc1ccc(-c2n[nH]c3c2[C@H](c2cccc(OC)c2OC(=O)N2CCOCC2)C(C#N)=C(N)O3)cc1 9489997 AFLVAIXQDQJJNR-HXUWFJFHSA-N 503.515 3.143 50 10 KGGE O=C(NC(=S)NNC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1)c1ccc(OCCc2ccccc2)c(Br)c1 100318826 GMIXPOPZNBEZBV-LJQANCHMSA-N 585.480 3.348 50 10 KGGE O=C1C=CC(Br)=C/C1=C\NNC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 136444774 KAWLRQAXFPYPFP-OJSVUULTSA-N 509.316 3.288 50 10 KGGE COCCCN1C(=O)C(C#N)=C(C)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1=O 214289303 WCNGVNKBMPWNPJ-DIBXZPPDSA-N 601.685 3.189 50 10 KGGE Cc1ccc(OCC(=O)NC(=S)NNC(=O)CCC(=O)Nc2ccc(C)c(C)c2)c(Br)c1 12571128 WPDRGCNOMHYPRT-UHFFFAOYSA-N 521.437 3.194 50 10 KGGE C[C@@H](NC(=O)COc1ccc(C=NNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1)c1ccccc1 1084166961 IRADNYFKMWQVDG-DICHSLLOSA-N 689.816 3.157 50 10 KGGE CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](C)c1ccc(B(O)O)cc1 2285007209 JXVSGGCKSGWEST-XHCCPWGMSA-N 500.404 3.497 50 10 KGGE CCNC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1 2314475857 DLIHYLJKMQIBHF-PMACEKPBSA-N 519.627 3.380 50 10 KGGE COc1ccc2[nH]c(C(=O)O)c(C=NNC(=O)COc3ccc(C(=O)NCc4ccccc4)cc3)c2c1 2321698143 OJJCAWAWUZXKRL-UHFFFAOYSA-N 500.511 3.334 50 10 KGGE Cc1ccc2c(c1)/C(=N/NC(=O)CCCCCCCC(=O)N/N=C1\C(=O)N(C)c3ccc(C)cc31)C(=O)N2C 38180412 YNXQAOGCWOFRFR-VBZQPFBYSA-N 530.629 3.328 50 10 KGGE Cc1cc([N+](=O)[O-])cc2c1N(C)C(=O)/C2=N\NC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 100498396 MZXWRQAYGIPDMW-BVUYMAOVSA-N 528.481 3.079 50 10 KGGE CCCCN1C(=O)C(=NNC(=O)CCCC(=O)NN=C2C(=O)N(CCCC)c3ccccc32)c2ccccc21 254813242 UZOHAWHCHKSBFU-UHFFFAOYSA-N 530.629 3.491 50 10 KGGE O=C(N[C@H](CS(=O)(=O)C[C@@H]1C[C@H]1Br)C(=O)O)OCC1c2ccccc2-c2ccccc21 1877474434 KNMFAOVPMCKLAF-CJMONDIMSA-N 508.390 3.177 50 10 KGGE COc1ccc(C=CC(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2Cl)cc1OC 2313619153 GIGDXTMCFYHHMO-UHFFFAOYSA-N 528.812 3.234 50 10 KGGE COc1cc(/C=N/NC(=O)CCCNC(=O)c2ccccc2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 33959051 VRZKYVQRHPYLPT-OGLMXYFKSA-N 504.499 3.483 50 10 KGGE Cc1cc(Br)ccc1OCC(=O)NNC(=O)C1CCC(C(=O)NNC(=O)COc2ccc(Br)cc2C)CC1 150392297 HDQNHDOAHOVEJV-UHFFFAOYSA-N 654.356 3.387 50 10 KGGE O=C(COc1c(Br)cc(Br)cc1Br)NN=Cc1ccc(S(=O)(=O)O)o1 2297730674 ZAZAKHPOQSEVFP-UHFFFAOYSA-N 561.002 3.343 50 10 KGGE Cc1cc(OCC(=O)NC(=S)NNC(=O)c2ccc(NC(=O)CC(C)C)cc2)ccc1Br 13979076 RTNUPCSLLIJSSG-UHFFFAOYSA-N 521.437 3.457 50 10 KGGE CCc1ccc(OCC(=O)NNC(=S)NC(=O)/C=C/c2ccc(OC)c(OC)c2)c(Br)c1 13979185 QPYVZECRZFKFDQ-JXMROGBWSA-N 522.421 3.143 50 10 KGGE O=C(COc1ccc(Br)cc1Br)NNC(=S)NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 100082807 WDFNPNHMJNGJBH-UHFFFAOYSA-N 566.615 3.488 50 10 KGGE CCCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)cc1 100136873 MBJCIDCAHPGXMU-UHFFFAOYSA-N 543.642 3.000 50 10 KGGE CC(C)OC(=O)NN(C(=O)OC(C)C)[C@@H]1C=C(C(=O)NCC(N)=O)C[C@H](OC(=O)Nc2ccccc2)[C@@H]1OC(=O)Nc1ccccc1 150548333 KVVGLNAXEWSXIN-RMTZWNOUSA-N 654.677 3.418 50 10 KGGE Nc1nonc1-n1nnc(C(=O)NN=Cc2ccc(OCc3ccc(F)cc3)cc2)c1CN1CCc2ccccc21 254698634 RNMWALKEHJVOAY-UHFFFAOYSA-N 553.558 3.277 50 10 KGGE COc1ccc(S(=O)(=O)CCC(=O)N[C@H](CCSC)C(=O)Nc2ccc(SC#N)cc2)cc1OC 1866804450 NSHQYUVJVLIAOV-LJQANCHMSA-N 537.685 3.317 50 10 KGGE CC[C@@H](C)[C@H](CI)NS(=O)(=O)CCCCCN1C(=O)c2ccccc2C1=O 2023039728 SPYQBNPCCPPOBR-PBHICJAKSA-N 506.406 3.222 50 10 KGGE CC(C)(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(Br)c1 100030696 OMQODCBAGXZCRA-UHFFFAOYSA-N 554.379 3.278 50 10 KGGE CCCCCOc1ccc(C(NC(=O)CI)NC(=O)CI)cc1OC 100917209 ACBSLCLCGYQCJO-UHFFFAOYSA-N 574.197 3.365 50 10 KGGE CCOc1ccc(N(CC(=O)NN=Cc2cc([N+](=O)[O-])ccc2OC)S(=O)(=O)c2ccccc2)cc1 254507522 VWCCZZMKHPAPJO-UHFFFAOYSA-N 512.544 3.348 50 10 KGGE CC(=NNC(=O)c1c[nH]ccc1=NS(=O)(=O)c1cccs1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 2297635193 BFMNWHXEIRJSOI-UHFFFAOYSA-N 555.663 3.321 50 10 KGGE O=C(CNC(=O)c1ccccc1O)NN=Cc1cc(Br)ccc1OC(=O)/C=C\c1ccco1 252633629 WEXVUGIGQBDHQT-SZZRTXOMSA-N 512.316 3.247 50 10 KGGE O=C(CCCNC(=O)c1cccc([N+](=O)[O-])c1)N/N=C\c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1 34982066 CYYWKPWVMVXQPG-YUMHPJSZSA-N 519.470 3.383 50 10 KGGE O=C(NNc1ncnc(N2CCN(c3ccc(F)cc3)CC2)c1[N+](=O)[O-])c1ccc(Br)cc1 40657906 PKTJJERLIMVQOC-UHFFFAOYSA-N 516.331 3.370 50 10 KGGE COc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)CC(C)C)cc2)cc1I 100087889 BSLUEUXJQGUHLQ-UHFFFAOYSA-N 554.410 3.234 50 10 KGGE Nn1c(SCC(=O)N/N=C/c2cc(Br)ccc2O)nnc1-c1ccccc1Br 104768477 OIDFETDMUBHIOY-ODCIPOBUSA-N 526.214 3.132 50 10 KGGE CCOC(=O)CN1C(=O)C(=NNC(=O)/C(=C\c2ccc(N(C)C)cc2)NC(=O)c2cccc(F)c2)c2ccccc21 254475493 PYNZBTALJJGOEE-DLJXLRMUSA-N 557.582 3.093 50 10 KGGE Nn1c(SCCCC(=O)NN=Cc2ccc(Br)cc2)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1084561291 YJISDYNXWSVZQO-UHFFFAOYSA-N 549.367 3.260 50 10 KGGE COc1ccc(C(=O)NCC(=O)NN=Cc2ccc(-c3ccc(I)cc3)o2)cc1OC 2297710515 PAXRVBUTAZHPHT-UHFFFAOYSA-N 533.322 3.449 50 10 KGGE O=C(c1cc(Br)ccc1I)N1C[C@@H](Br)[C@H]2COC[C@H]21 2329204310 AWGTXKADOFPCQX-CKYFFXLPSA-N 500.956 3.288 50 10 KGGE CC1(C)CN(S(=O)(=O)CCCCCCN2C(=O)c3ccccc3C2=O)C[C@H](CBr)O1 2364190702 PQRGTAZNHPATRK-INIZCTEOSA-N 501.443 3.047 50 10 KGGE O=C(NNC(=S)NC(=O)c1ccc(OCCOc2ccccc2)cc1)c1ccc(NC(=O)C2CC2)cc1 14039701 BWVNJQQSMKCRQX-UHFFFAOYSA-N 518.595 3.442 50 10 KGGE COCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccccc2C(C)C)cc1Br 14662081 WFGAJTDIQHHUDH-UHFFFAOYSA-N 524.437 3.312 50 10 KGGE Cc1c(I)cc(CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1B(O)O 1887521009 RZELTIMDVPQDSX-UHFFFAOYSA-N 513.140 3.318 50 10 KGGE C[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C1COC1)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 2060424472 WLALMUDEQUXEEI-KSFYIVLOSA-N 572.571 3.293 50 10 KGGE Cc1ccccc1C(=O)NNc1ncnc(NNC(=O)COc2ccc(Cl)cc2Cl)c1[N+](=O)[O-] 40657723 LCFAXPGGEMXTLZ-UHFFFAOYSA-N 506.306 3.279 50 10 KGGE CS(=O)(=O)N(CC(=O)NN=Cc1cc2c(cc1Br)OCO2)c1ccc2c3c(cccc13)CC2 1084437047 NOCBSBVYYBOVCW-UHFFFAOYSA-N 530.400 3.346 50 10 KGGE CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1cc(B(O)O)ccc1F 2285008937 NUHLUNUINOASER-SANMLTNESA-N 504.367 3.075 50 10 KGGE Cc1ccc(N(CC(=O)NN=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)S(=O)(=O)c2ccccc2)cc1 1084615354 SZWHXYGEPQRDGX-UHFFFAOYSA-N 537.598 3.085 50 10 KGGE CCOC(=O)CN1C(=O)C(=NNC(=O)COc2ccc(Br)cc2Br)c2ccccc21 1772752748 OZTOHHRRPABPTA-UHFFFAOYSA-N 539.180 3.021 50 10 KGGE O=C(NS(=O)(=O)c1ccc(CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1)Oc1ccc([N+](=O)[O-])cc1F 1859007870 QJRBNBFJJOLKBF-UHFFFAOYSA-N 532.462 3.092 50 10 KGGE CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1cc(C)c(B(O)O)s1 2268653028 YIAKTFBBBHVFMU-FYSMJZIKSA-N 506.433 3.306 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1[C@H]2CCCC[C@H]2C[C@@H]1CBr 2358966790 HTQUTEUSYMCAFX-POXQLVPFSA-N 501.418 3.369 50 10 KGGE CCN1C(=O)/C(=N\NC(=O)CCCC(=O)N/N=C2\C(=O)N(CC)c3ccc(Cl)cc32)c2cc(Cl)ccc21 2673394 GJXKSJHNFFXRMI-USBDYYCYSA-N 543.411 3.238 50 10 KGGE O=C(COc1ccc2ccccc2c1)NNC(=S)NC(=O)c1ccccc1I 12501561 NGIOWBWBLGKMRE-UHFFFAOYSA-N 505.337 3.159 50 10 KGGE O=C1NC(=S)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/NNC(=O)c1ccc(Br)cc1 102908570 CRIZHFOOCPEROZ-XYOKQWHBSA-N 514.188 3.322 50 10 KGGE COc1ccc(C(=O)NNC(=O)c2oc3c(c2C)C(=NNC(=O)c2cccc([N+](=O)[O-])c2)CCC3)cc1 1772745923 KVJBSLYHEIYEML-UHFFFAOYSA-N 505.487 3.050 50 10 KGGE O=C(c1ccc(Br)cc1I)N1C[C@H]2C[C@@]1(CBr)CO2 2142282360 CIABHBPMDWRYLG-NOZJJQNGSA-N 500.956 3.432 50 10 KGGE COc1ccccc1OCC(=O)NC(=S)NNC(=O)COc1ccc2ccccc2c1Br 12571570 ZBEQHKAFRPARJR-UHFFFAOYSA-N 518.389 3.091 50 10 KGGE COC(=O)[C@@H]1Nc2c(O)cc3c(c2C1=O)C[C@H](Cl)[C@H](C)N3C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1 60183826 FUVBPRRZRLYXHG-VVSNUNSYSA-N 543.960 3.248 50 10 KGGE in-vitro CC(C)COc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 100314110 BURFJDZMBRQZQR-QGZVFWFLSA-N 547.475 3.168 50 10 KGGE COc1c(O)ccc(C=NNC(=O)/C(=C\c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)c1[N+](=O)[O-] 254489367 ZRERTPUBBVQQQD-MFNUKGMISA-N 503.515 3.296 50 10 KGGE O=C(N/N=C/C=N/NC(=O)C(O)(c1ccccc1)c1ccccc1)C(O)(c1ccccc1)c1ccccc1 3209676 YIVZOUVPAVKMDJ-RWRHWQIFSA-N 506.562 3.063 50 10 KGGE CC(C)(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)c(Br)c1 12403551 PVHYYMCAGXHERB-UHFFFAOYSA-N 509.382 3.369 50 10 KGGE CC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)COc2ccc3ccccc3c2Br)cc1 12503324 XXBGNFTXAXRLNV-UHFFFAOYSA-N 515.389 3.275 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2cc(C)n(-c3ccc(F)cc3)c2C)S(C)(=O)=O)cc1OC 254734196 FACFRQFMCMXYPA-UHFFFAOYSA-N 502.568 3.167 50 10 KGGE CCOc1cc(C=NNC(=O)CC[C@@H](O)c2ccccc2)cc(I)c1OCC(=O)O 1084184885 XMTVMURTPZDXNE-QGZVFWFLSA-N 526.327 3.117 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCC[C@@H]2CC[C@H](Br)C[C@H]21 2167024989 XAOLIIYOWGXXNI-ONHLAKKPSA-N 501.418 3.369 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@@H](Br)C2(CCCCC2)C1 2174372188 VRBHYKXGPIPQNW-XLIONFOSSA-N 501.418 3.370 50 10 KGGE CC[C@@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1cc(B(O)O)ccc1F 2283986634 GIZZBIWCUOIKFA-WGDIFIGCSA-N 504.367 3.075 50 10 KGGE C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3C=C(C#N)C(=O)N[C@@H]3CCS(=O)(=O)C3)c2)C1 2314476118 JCZCLOGTNJZXAR-TVZXLZGTSA-N 607.758 3.416 50 10 KGGE Cc1cccn2c(=O)c(/C=C(/C#N)C(=O)N[C@@H]3CCS(=O)(=O)C3)c(Oc3ccc(C(C)(C)C)cc3)nc12 102848878 ABTPVSFLQYDKIJ-BKHFDQEPSA-N 520.611 3.303 50 10 KGGE O=C(CNC(=O)c1ccc2c(c1)OCCO2)NN=Cc1cc(Br)ccc1OC(=O)/C=C/c1ccco1 252589196 AIJACDHJPZZMNN-DVAUIEBZSA-N 554.353 3.312 50 10 KGGE COc1cc(C=NNC(N)=O)cc(I)c1OCC(=O)Nc1cccc(C(F)(F)F)c1 252602921 FMGOKEGVBRPVGF-UHFFFAOYSA-N 536.248 3.338 50 10 KGGE C[C@@H]1[C@H](OC(=O)CCC(=O)NCCCC(=O)NCCc2ccc(O)c(O)c2)O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@H]1[C@@]24OO3 504543475 FSMRLDDRGQABHK-INLDKDBXSA-N 604.697 3.184 50 10 KGGE biogenic COc1ccc(C(C)=NNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1OC 1084258856 NIGIOHQJOHYYJL-UHFFFAOYSA-N 543.573 3.350 50 10 KGGE CCC(=O)O[C@@]1(C(=O)CS(C)(=O)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](Cl)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 1848441275 QNKSWJSHWNFWAS-OTCZGLNSSA-N 545.069 3.126 50 10 KGGE CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1nc(B(O)O)ccc1Cl 2268650365 IPOVYGVJZYUMEC-WNSKOXEYSA-N 507.783 3.307 50 10 KGGE CC[C@@]1(CBr)COCCN1S(=O)(=O)CCCCCCN1C(=O)c2ccccc2C1=O 2364209851 WXYQVPLQLXNJDW-OAQYLSRUSA-N 501.443 3.049 50 10 KGGE COc1ccccc1C(=O)N/N=C1/C(=O)N(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c2ccc(Br)cc21 504696703 WLSBNWHJCUDYSA-KMRHQHARSA-N 576.451 3.177 50 10 KGGE CCOc1cc(C=NNC(=O)CN2CCOCC2)cc(I)c1OCc1cccc(C)c1 1084236353 BWZGJQYYKKMVQU-UHFFFAOYSA-N 537.398 3.360 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccncc2)oc2c1C(=NNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)CCC2 1772749315 ZRYXLWVZAMSROD-UHFFFAOYSA-N 510.894 3.090 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCCS(=O)(=O)N1C[C@@]2(F)CCC[C@@]2(CBr)C1 2176635465 IUXWNUHPCISKED-RTWAWAEBSA-N 501.418 3.372 50 10 KGGE O=C(COc1ccccc1Cl)NNC(=S)NC(=O)COc1ccc(Br)cc1Br 100080827 JEMDBJNCJUMQJO-UHFFFAOYSA-N 551.644 3.345 50 10 KGGE CC(C)OC(=O)NN(C(=O)OC(C)C)[C@@H]1C=C(C(=O)NCC(N)=O)C[C@@H](OC(=O)Nc2ccccc2)[C@@H]1OC(=O)Nc1ccccc1 150548342 KVVGLNAXEWSXIN-DGWZTRNLSA-N 654.677 3.418 50 10 KGGE COc1cc(/C=C(/C#N)C(=O)NCc2ccco2)ccc1OC(=O)CCCN1C(=O)c2ccccc2C1=O 206490481 GDKRRORIXCZKGM-RGEXLXHISA-N 513.506 3.493 50 10 KGGE O=C(CNC(=O)n1c(-c2ccccn2)nc2ccccc21)NN=C1C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21 254396330 QWISDRVPGJXOKB-UHFFFAOYSA-N 573.569 3.452 50 10 KGGE O=C(COc1ccccc1)NN=Cc1cc(I)c(O)c(I)c1 1084459217 YRXPSGAZSOWGMU-UHFFFAOYSA-N 522.080 3.131 50 10 KGGE CCOc1ccc(/C=C/C(=O)NNC(=O)[C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](C)C4)cc1OC 1860771538 ZLBPQXXZDMURFY-ZVYLKZBJSA-N 510.616 3.412 50 10 KGGE C[C@H](Cl)CNC(=O)CN1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O 1865895626 WWETZOWXJKMWCX-BYPYZUCNSA-N 784.295 3.445 50 10 KGGE CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3C=C(C#N)C(=O)N3CCOCC3)c2)CC1 2314475933 FXWQBUXPCXYSRQ-UHFFFAOYSA-N 603.701 3.269 50 10 KGGE O=C(NN=Cc1cc(I)cc(I)c1O)c1ccccc1[N+](=O)[O-] 1084096925 MQHLCFLZRHBEDB-UHFFFAOYSA-N 537.051 3.274 50 10 KGGE Cc1cccc(N(CC(=O)NN=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)S(=O)(=O)c2ccccc2)c1 1084605779 NBYDVUOOJAFJJU-UHFFFAOYSA-N 537.598 3.085 50 10 KGGE O=C(COc1ccc(Br)cc1Cl)NNC(=S)NC(=O)COc1ccccc1Cl 13979239 XFUGDJJUHAYCKN-UHFFFAOYSA-N 507.193 3.236 50 10 KGGE COc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(OCC(C)C)c(Br)c2)cc1OC 14654317 BBPKBNCULPCNRC-UHFFFAOYSA-N 510.410 3.450 50 10 KGGE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NC1(CCBr)CCSCC1 719663179 PPACZYHHYUEQEX-UHFFFAOYSA-N 503.484 3.279 50 10 KGGE COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NN=Cc2ccc(OCC(=O)NCc3ccco3)cc2)cc1 725415706 BAOKIZCYVKWCTD-UHFFFAOYSA-N 604.685 3.367 50 10 KGGE C=CCOc1c(Br)cc(C=NNC(=O)CN(c2ccccc2C)S(C)(=O)=O)cc1OC 1083952088 JVOJTHAXKNTJNK-UHFFFAOYSA-N 510.410 3.247 50 10 KGGE C=CCn1c(CNc2ccc(I)cc2)nnc1S[C@H](C)C(=O)NN=Cc1cnn(C)c1 1084254516 PDAHFOSVRDXZLE-CQSZACIVSA-N 550.430 3.045 50 10 KGGE COCCOc1ccc(C=C(C#N)C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1 2331122815 NRLAAUZJTISFFO-UHFFFAOYSA-N 507.572 3.465 50 10 KGGE CCCC[C@H](NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1ccc(SC#N)cc1 1866655802 NWLDYRGJTGBYBY-VXKWHMMOSA-N 549.696 3.148 50 10 KGGE NNC(=O)C1(COc2c(I)cc(I)cc2I)CCCC1 2239309420 YAHAPDYHVGXLKQ-UHFFFAOYSA-N 611.987 3.430 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=NNC(=O)c3ccccc3[N+](=O)[O-])[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 2297642419 CPYGLZSHOFZGRI-NCRYHCEPSA-N 567.639 3.023 50 10 KGGE CO[C@]1(CBr)CCCN(S(=O)(=O)CCCCCCN2C(=O)c3ccccc3C2=O)C1 2364201100 BKXPYWDFAMRSRO-NRFANRHFSA-N 501.443 3.049 50 10 KGGE Cc1cc(OCC(=O)NC(=S)NNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1Br 12573670 MBWHHDCOAUPQNI-UHFFFAOYSA-N 501.746 3.034 50 10 KGGE CC(C)c1ccc(/C=N/NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1 33330373 WVOUTXGEYQQHGQ-BUVRLJJBSA-N 507.454 3.029 50 10 KGGE CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CCl)C(C)(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 202137767 IVSKLMCZVIXALA-KYPHJKQUSA-N 611.161 3.100 50 10 KGGE Cc1cccc(N(CC(=O)NN=Cc2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)S(C)(=O)=O)c1 1084397094 DWTQELZTIXUQJP-UHFFFAOYSA-N 512.563 3.068 50 10 KGGE CCOc1ccc(C=NNC(=O)c2nonc2C(=O)NN=Cc2ccc(OCC)cc2OCC)c(OCC)c1 1084646415 LYWGUEJTQLHLDX-UHFFFAOYSA-N 538.561 3.192 50 10 KGGE COc1ccc(C(=O)NNC(=S)NC(=O)COc2ccc(C)cc2Br)cc1I 100080435 PJIWTMRKNNWYPX-UHFFFAOYSA-N 578.226 3.085 50 10 KGGE C=CCn1c(CNc2ccc(I)cc2)nnc1S[C@H](C)C(=O)NN=Cc1c(C)nn(CCO)c1C 1084534732 HOYUBRWUMPVNEC-QGZVFWFLSA-N 608.510 3.117 50 10 KGGE COc1ccc(S(=O)(=O)CCC(=O)N[C@@H](CCSC)C(=O)Nc2ccc(SC#N)cc2)cc1OC 1866804449 NSHQYUVJVLIAOV-IBGZPJMESA-N 537.685 3.317 50 10 KGGE Cc1ccc(C(=O)NNC(=O)c2ccccc2I)cc1I 12492927 PSXNYDWUZJYZGT-UHFFFAOYSA-N 506.081 3.279 50 10 KGGE CCc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccccc2Br)c(Br)c1 13979113 MFBQBERVJNQBKB-UHFFFAOYSA-N 515.227 3.489 50 10 KGGE Cc1c(C(=O)NNC(=O)COc2ccccc2)oc2c1/C(=N/NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)CCC2 101602291 WPCIVHSVPIFKTE-OVVQPSECSA-N 539.932 3.460 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/NC(=O)c3cc(I)ccc3O)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 253530942 JSIFUSBSWAZLLJ-VRZPXPRBSA-N 664.537 3.425 50 10 KGGE biogenic COc1cc(OC)c([N+](=O)[O-])cc1C=NNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 254625101 VRDTXUWGJPYZPR-SGRRROJRSA-N 518.482 3.262 50 10 KGGE COCc1cc(C)nc(OCC(=O)NN=Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)c1C#N 254790154 GBNADNGSZWETAR-UHFFFAOYSA-N 519.514 3.433 50 10 KGGE CCOC(=O)c1ccc(NC(=O)C(=O)NN=Cc2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)cc1 1084363908 MHPCCTAHFZDFOD-UHFFFAOYSA-N 502.527 3.278 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccc(C)cc2)cc1OC 1084438335 UOUYNUOSDJPERP-UHFFFAOYSA-N 512.544 3.266 50 10 KGGE CCOc1ccc(-c2c(C(=O)NN=C(C)C=Cc3ccc(N(C)C)cc3)nnn2-c2nonc2N)cc1 2297512697 SATQWORCUXNOKI-UHFFFAOYSA-N 501.551 3.183 50 10 KGGE COc1cc(C=C(C#N)C(=O)N2CCOCC2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1Br 2314792833 GRQZPMQQMAUPHE-UHFFFAOYSA-N 561.385 3.468 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCN[C@@]1(C(=O)O)CSC2(CN(C(=O)OC(C)(C)C)C2)C1 2350361272 OHTMWQKEFKQIFP-OAQYLSRUSA-N 523.743 3.432 50 10 KGGE Nn1c(SCCCC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)nnc1-c1ccc(Br)cc1 58986938 PMVBKJMHHXLKRX-WSDLNYQXSA-N 504.370 3.352 50 10 KGGE O=C(CCC(=O)OCCc1ccccc1)NNC(=O)COc1ccc(Br)cc1Br 100125804 HITSNEAZHTXUJR-UHFFFAOYSA-N 528.197 3.304 50 10 KGGE CCOc1ccc([C@H](O)CCC(=O)N/N=C/c2ccc(OCC(=O)O)c(I)c2)cc1 100237597 VSCUTLNIWUVLEQ-BYWZACNXSA-N 526.327 3.117 50 10 KGGE O=C(CSc1n[nH]c(NN=Cc2ccc(Br)cc2)n1)NNC(=O)c1ccc(Cl)cc1 1084294764 GAVLPGWVUCCSSM-UHFFFAOYSA-N 508.789 3.220 50 10 KGGE CO[C@@H]1CN(c2ncc(I)cc2Br)[C@H](CBr)[C@H]1OC 2225088689 VXQRTVUPLGLOLW-GMTAPVOTSA-N 505.976 3.062 50 10 KGGE COc1cc(C=NNC(=O)C(=O)NCCCOC(C)C)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 263631761 QCGLENBMBFHYPK-UHFFFAOYSA-N 538.523 3.113 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2cc(OC)c(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1OC 1084223490 AHBXOSKBUCBCRY-UHFFFAOYSA-N 543.598 3.075 50 10 KGGE CC(=O)Oc1ccc(C[C@@H](NC(=O)CCc2nn3c(C)nnc3s2)C(=O)Nc2ccc(SC#N)cc2)cc1 1867045434 HGAWZLUTOZTNSQ-OAQYLSRUSA-N 549.638 3.292 50 10 KGGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@@H](Br)C2(CCCCC2)C1 2174372189 VRBHYKXGPIPQNW-YLJYHZDGSA-N 501.418 3.370 50 10 KGGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@@H]2CCCC[C@]2(CBr)C1 2358883641 PVQTYTVSPUEMQI-RVHYNSKXSA-N 501.418 3.228 50 10 KGGE CCOc1ccc(/C=N/NC(=O)c2nonc2C(=O)N/N=C/c2ccc(OCC)c(OCC)c2)cc1OCC 103750933 KCCOMWCSFNDNAF-DPCVLPDWSA-N 538.561 3.192 50 10 KGGE COCCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc(C(C)C)cc1Br 14660705 CDJPUWIWRYWOBW-UHFFFAOYSA-N 524.437 3.312 50 10 KGGE Cc1cccc(Cl)c1OCc1ccc(/C=N/Nc2nc(SCC(=O)NNC(=O)C3CCC3)n[nH]2)o1 59880267 NUVYPYPDDYJHGS-YSURURNPSA-N 517.999 3.424 50 10 KGGE O=C(NN=Cc1ccccc1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)NN=Cc1ccccc1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 254873502 GSCCCKAOPGCRDV-UHFFFAOYSA-N 714.516 3.358 50 10 KGGE C=CCn1c(CNc2ccc(I)cc2)nnc1S[C@@H](C)C(=O)NN=Cc1cn(C)nc1C 1084226704 HZFXRYZIUYKHQX-HNNXBMFYSA-N 564.457 3.354 50 10 KGGE Cc1cc(C)cc(N(CC(=O)NN=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)S(=O)(=O)c2ccccc2)c1 1084378533 GYDATRJZZULJSE-UHFFFAOYSA-N 551.625 3.394 50 10 KGGE CCN(CC)C(=O)[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2C=NNC(=O)c2cc(OC)c(OC)c(OC)c2)C1 1084469393 UIAOHODOADCEPB-GOSISDBHSA-N 541.605 3.469 50 10 KGGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)N2CCC(Br)CC2)C1 2250346455 SFLYCMQNURCYGE-UHFFFAOYSA-N 505.454 3.412 50 10 KGGE OB(O)c1cnc(Sc2cc(I)ccc2Br)c(Br)c1 2338313258 OOHTXPIGKZEOCV-UHFFFAOYSA-N 514.773 3.042 50 10 KGGE CCOC(=O)c1ccc(OCC(=O)NNC(=O)COc2c(C)cc(Br)cc2Br)cc1 100140956 CCVOFMAAUJTKDH-UHFFFAOYSA-N 544.196 3.302 50 10 KGGE CCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(OCCOC)c(Br)c2)cc1 100201852 RJIKJRHUHAACKU-UHFFFAOYSA-N 537.436 3.162 50 10 KGGE CCOc1cc(C=NNC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)ccc1O 1084131171 JKOVMVHMODRGOS-UHFFFAOYSA-N 543.598 3.162 50 10 KGGE C[C@H](NC(=O)C[C@H](c1cccc(Br)c1)c1nn[nH]n1)C(=O)Nc1ccc(SC#N)cc1 1867247711 SINTZZHOSYBPKV-YVEFUNNKSA-N 500.382 3.201 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=NNC(=O)Cc3ccc(F)cc3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 2297642654 ZVUGNPRMQLKNSZ-XGPVQNCBSA-N 554.659 3.183 50 10 KGGE CCc1ccc(OCC(=O)NC(=S)NNC(=O)CCC(=O)Nc2ccc(C)c(C)c2)c(Br)c1 100086911 TZJXHVLLJKVYDR-UHFFFAOYSA-N 535.464 3.448 50 10 KGGE COc1cc(C=NNC(=O)Cn2ccc(C(F)(F)F)n2)ccc1OS(=O)(=O)c1cc(C)ccc1C 254734988 QSCVOOFBXRPCOT-UHFFFAOYSA-N 510.494 3.445 50 10 KGGE CC(C)C[C@@H](Oc1c(I)cc(Cl)cc1I)C(=O)NN 695103341 VKFQSZBQUABESE-SNVBAGLBSA-N 508.525 3.333 50 10 KGGE CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NN=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1 1083967956 DCXZXFSDOYTAJW-UHFFFAOYSA-N 537.598 3.162 50 10 KGGE COc1c(I)cc(/C=C(\C#N)C(=O)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-] 1084401279 SLPMPSGZEUVXCO-LFIBNONCSA-N 518.311 3.464 50 10 KGGE COc1cc(C=C(C#N)C(=O)N2CCN(c3ccccc3)CC2)cc(I)c1OCC#N 2313567746 NXJZJDOXSSZCLB-UHFFFAOYSA-N 528.350 3.458 50 10 KGGE O=C(C=Cc1ccc([N+](=O)[O-])cc1)NC(=S)NNC(=O)COc1ccc(Br)cc1Cl 2313862380 SCJWXMSRKNPNJU-UHFFFAOYSA-N 513.757 3.125 50 10 KGGE Cc1ccc(OCC(=O)NC(=S)NNC(=O)COc2ccc(Br)c(C)c2)c(Br)c1 100080501 DUZOINCUCPWLLM-UHFFFAOYSA-N 545.253 3.308 50 10 KGGE C[C@H]1CN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3/C=C(/C#N)C(=O)N3CCOCC3)c2)C[C@H](C)O1 101013804 AJPXYGNOMCSLHU-LMIOKVNWSA-N 561.664 3.103 50 10 KGGE CS(=O)(=O)N(CC(=O)N/N=C/c1cc2c(cc1Br)OCO2)c1ccc2c3c(cccc13)CC2 103748584 NOCBSBVYYBOVCW-OPEKNORGSA-N 530.400 3.346 50 10 KGGE Cc1c(C(=O)NNC(=O)c2cccc(Cl)c2)oc2c1C(=NNS(=O)(=O)c1ccccc1)CCC2 1772748140 RZYSABYVVPVTBN-UHFFFAOYSA-N 500.964 3.335 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCCCS(=O)(=O)N(CCBr)C1CCOCC1 2381901703 UIDUBXHTJNZCIT-UHFFFAOYSA-N 501.443 3.049 50 10 KGGE Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)NNC(=O)/C=C\c3ccc4c(c3)OCO4)cc2)cc1 33713673 WDGAJLQTIUMTIG-ZSOIEALJSA-N 507.568 3.019 50 10 KGGE O=C(CN1CCOCC1)NN=Cc1ccc(OCc2ccc(I)cc2)c(I)c1 1084230572 JLZMKCSSOFCWII-UHFFFAOYSA-N 605.214 3.257 50 10 KGGE Cc1ccc(N2C(=O)C(=CNNC(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3C2=O)cc1 2042445492 QQVLEUCTNUKPQT-UHFFFAOYSA-N 539.013 3.118 50 10 KGGE CC[C@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1csc(B(O)O)c1 2268652666 VZYAZEMYCOHOPG-SSOJOUAXSA-N 506.433 3.340 50 10 KGGE O=C(N/N=C/c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)C(=O)N/N=C/c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 4761773 VESYTWAPRHOICI-XUIWWLCJSA-N 550.576 3.084 50 10 KGGE O=C(/C=C/c1ccccc1)NC(=S)NNC(=O)COc1ccc(Br)cc1Br 12500759 QHKKEBOKXFHZLX-RMKNXTFCSA-N 513.211 3.326 50 10 KGGE Cc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccccc2Br)c(Br)c1 12500911 DWKVXCYJYRDQCB-UHFFFAOYSA-N 501.200 3.235 50 10 KGGE Cc1c(C(=O)NCCCN2CCOCC2)oc2c1/C(=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC2 101614582 UDLWTLSXTJTOFJ-VVEOGCPPSA-N 530.441 3.030 50 10 KGGE COC(=O)[C@H](C(=O)N[C@@H](N)C(Cl)(Cl)Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1 110544829 WLHFUIJWSVNHGI-NZQKXSOJSA-O 524.792 3.293 50 10 KGGE COc1ccc(C=NNC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)s2)c(OCC(=O)O)c1 1081159498 BSXROSLQIBGDBD-UHFFFAOYSA-N 523.976 3.438 50 10 KGGE COc1cc([C@H]2C(C#N)=C(N)Oc3c2c(C)nn3Cc2ccccc2F)ccc1OCCN1CCOCC1 1865686873 DDOLBPNSOADTEX-SANMLTNESA-N 519.577 3.317 50 10 KGGE CC[C@@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1cc(B(O)O)ccc1F 2283986633 GIZZBIWCUOIKFA-QUGAMOGWSA-N 504.367 3.075 50 10 KGGE CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(OC)c(B(O)O)c1 2365288204 KSHZCBGXJSBXEF-QLXKLKPCSA-N 502.376 3.267 50 10 KGGE O=C(CCC(=O)Nc1ccccc1Cl)NNC(=S)NC(=O)CCC(=O)OCCCc1ccccc1 13999331 NVXPBNPRVRRSEW-UHFFFAOYSA-N 519.023 3.037 50 10 KGGE COc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(Cl)cc2Cl)cc1I 100078732 AOIUXBPNJUYALQ-UHFFFAOYSA-N 554.193 3.321 50 10 KGGE Nn1c(SCCCC(=O)N/N=C/c2cc(Br)c(O)c(Br)c2)nnc1-c1ccncc1 104768617 IDGKYLXDYDRZGD-AUEPDCJTSA-N 555.256 3.307 50 10 KGGE Nn1c(SCCCC(=O)NN=Cc2ccc([N+](=O)[O-])cc2)nnc1-c1ccccc1Br 1084625552 CGDXZPYUYRHLDY-UHFFFAOYSA-N 504.370 3.352 50 10 KGGE COc1ccc(C(=O)N/N=C2/C(=O)Nc3ccc(Br)cc32)cc1I 13980228 HVGLQDXFIQETJU-UHFFFAOYSA-N 500.090 3.149 50 10 KGGE Cc1ccc(C(C)C)c(Oc2nc3ccccn3c(=O)c2/C=C(/C#N)C(=O)N[C@@H]2CCS(=O)(=O)C2)c1 35549802 GNGYYUNPXPHOKF-CWDSQJGSSA-N 506.584 3.129 50 10 KGGE O=C(/C=C/c1cccs1)NC(=S)NNC(=O)COc1ccc(Br)cc1Br 100089010 JJDZSGUZOMNNRN-GQCTYLIASA-N 519.240 3.387 50 10 KGGE COCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(C(C)(C)C)cc2Br)cc1 100197197 IKFYBKMLYHHFPQ-UHFFFAOYSA-N 538.464 3.486 50 10 KGGE O=C(NC(=S)NNC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1)c1cc(Br)ccc1OCCc1ccccc1 100318812 GPKGBRYZVAQLRP-SFHVURJKSA-N 585.480 3.348 50 10 KGGE N#C/C(=C\c1c(N2CCC3(CC2)OCCO3)nc2ccccn2c1=O)S(=O)(=O)c1ccc(Br)cc1 100920897 RIKQQORLKWVHCD-XDJHFCHBSA-N 557.426 3.139 50 10 KGGE CC(C)(C)c1ccc(OCC(=O)NNC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)c(Br)c1 13623243 ISYADZUTTGQXMJ-QGZVFWFLSA-N 502.409 3.322 50 10 KGGE O=C(CCC(=O)OCCc1ccccc1)NC(=S)NNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1 14011513 GSWWQGFUUWOLMJ-UHFFFAOYSA-N 524.643 3.407 50 10 KGGE Cc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C(C)C)cc2)cc1I 100102372 NGOBKXHWWDYABI-UHFFFAOYSA-N 524.384 3.143 50 10 KGGE O=C(NS(=O)(=O)c1ccc(CNC(=O)c2ccc(F)cc2F)cc1)Oc1ccc([N+](=O)[O-])cc1F 1858960233 NHUVROMDIWGEPG-UHFFFAOYSA-N 509.418 3.419 50 10 KGGE Cc1nc(I)c(NC(=O)[C@H](Br)C(C)C)c(I)n1 2008822844 STWYCJKQOLATAY-ZCFIWIBFSA-N 523.938 3.352 50 10 KGGE Nc1nonc1-n1nnc(C(=O)NN=Cc2ccc(OCc3ccc(F)cc3)cc2)c1COc1ccccc1 254750249 ZXLIZQLAAJZZOT-UHFFFAOYSA-N 528.504 3.294 50 10 KGGE CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3/C=C(/C#N)C(=O)N3CCOCC3)c2)CC1 101013670 FXWQBUXPCXYSRQ-PLRJNAJWSA-N 603.701 3.269 50 10 KGGE CC(=O)OCCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1=O 101341245 UHEZYUSPRBTUTE-TURZUDJPSA-N 629.695 3.106 50 10 KGGE COc1ccc(N2CCN(c3ncnc(NNC(=O)c4ccccc4Br)c3[N+](=O)[O-])CC2)cc1 101471491 LRADZMAWVHSIKE-UHFFFAOYSA-N 528.367 3.239 50 10 KGGE CCc1ccc(OCC(=O)NCc2ccc(S(=O)(=O)NC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)cc1 1858957421 YHTMTSVWQZPRLA-UHFFFAOYSA-N 513.528 3.330 50 10 KGGE CN(C)[C@H]1CN(C(=O)c2ccc(Br)cc2I)C[C@H]1Br 2142279453 QKDBAORKQWKTSZ-PWSUYJOCSA-N 501.988 3.203 50 10 KGGE C=CC[C@]1(CBr)CCCN(S(=O)(=O)C[C@](C)(F)CN2C(=O)c3ccccc3C2=O)C1 2287851783 DQIYZLQAIAHEEU-NHCUHLMSSA-N 501.418 3.394 50 10 KGGE COCCCNC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCCC2)c1 2296846344 CWMMNXYOCBYLGN-UHFFFAOYSA-N 519.627 3.383 50 10 KGGE N#C/C(=C/c1c(N2CCN(Cc3ccccc3)CC2)nc2ccccn2c1=O)S(=O)(=O)c1ccccc1 34780456 PDIMBFHYZAKLSB-CLCOLTQESA-N 511.607 3.355 50 10 KGGE COCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccc(Br)c(C)c1 100203340 JMKIZKWBMKXRSB-UHFFFAOYSA-N 575.279 3.260 50 10 KGGE C=CCn1c(CCc2ccc(I)cc2)nnc1S[C@@H](C)C(=O)NNC(=O)C1CCC1 253567577 KFJOYAMFUWUQAV-AWEZNQCLSA-N 539.443 3.282 50 10 KGGE CCOC(=O)c1ccc(-c2ccc(C=NNC(=O)[C@@H]3CN(S(=O)(=O)c4ccccc4)CCN3S(=O)(=O)c3ccccc3)o2)cc1 725396223 YANXXPLTODCHQQ-NDEPHWFRSA-N 650.735 3.337 50 10 KGGE Cc1cc(C=NNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c(C)n1-c1ccc(F)cc1 1083898297 LEQRVZALDHQNED-GDLZYMKVSA-N 623.732 3.447 50 10 KGGE Cc1nc(I)c(NC(=O)[C@@H](Br)C(C)C)c(I)n1 2008822843 STWYCJKQOLATAY-LURJTMIESA-N 523.938 3.352 50 10 KGGE COc1ccc(O[C@@H](C)C(=O)NNC(=O)COc2ccc(Br)cc2Br)cc1 14006388 CHWQFVSTBXYWFH-NSHDSACASA-N 502.159 3.214 50 10 KGGE CCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2cccc(OCCOc3ccccc3)c2)cc1 14041086 YOBGJWDDFSBMMW-UHFFFAOYSA-N 506.584 3.442 50 10 KGGE COCCn1c(C)cc2c(c1=O)[C@@]1(C(=O)N(Cc3ccccc3Cl)c3ccccc31)C(C#N)=C(N)O2 39918737 ITGNRGPSHGACKO-MHZLTWQESA-N 502.958 3.376 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccccc2F)oc2c1/C(=N/NC(=O)Cc1ccc([N+](=O)[O-])cc1)CCC2 101607173 PAMICHNEXHDWKW-ZXVVBBHZSA-N 507.478 3.109 50 10 KGGE Nn1c(SCC(=O)N/N=C/c2cc(Br)c(O)c(Br)c2)nnc1-c1ccccc1 104768606 HBOMWEGVQIPGOY-ODCIPOBUSA-N 526.214 3.132 50 10 KGGE C[C@@H]1[C@H](OC(=O)CCC(=O)NCCCC(=O)NCCc2ccc(O)c(O)c2)O[C@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@H]1[C@@]24OO3 504543476 FSMRLDDRGQABHK-LPWIUTIHSA-N 604.697 3.184 50 10 KGGE biogenic COc1ccccc1NC(=O)COc1ccc(C=NNC(=O)c2ccc(CN3CCOCC3)cc2)cc1 1084344402 SINAIYNPLBMXHV-UHFFFAOYSA-N 502.571 3.309 50 10 KGGE CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1csc(B(O)O)c1 2269562079 IHZGDUYKRAHKFS-XMMPIXPASA-N 506.433 3.340 50 10 KGGE CCOc1cc(C=NNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)ccc1O 254392019 KFCUANNACVVRAT-UHFFFAOYSA-N 511.600 3.183 50 10 KGGE O=C(CCCO)NN=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@H]12 1084311894 JRNMOFDMVBWKMH-OKHMJZBSSA-N 524.533 3.020 50 10 KGGE O=C(COc1ccc(C=NNC(=O)C(=O)Nc2ccc(Br)cc2)cc1)NCCc1ccccc1 1084549387 DGMUHUQRMZSUGB-UHFFFAOYSA-N 523.387 3.276 50 10 KGGE CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1sccc1B(O)O 2269541667 CCPSHXVSKHDGTE-DEOSSOPVSA-N 506.433 3.340 50 10 KGGE CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(C)=O 5614697 SPTPIOQJNAVKCR-RPWUZVMVSA-N 522.473 3.308 50 10 KGGE Cc1cc(OCC(=O)NNC(=S)NC(=O)COc2ccc(Br)c(C)c2)ccc1Br 100081936 BBJLMUAJNDVVML-UHFFFAOYSA-N 545.253 3.308 50 10 KGGE CC(C)CCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc([N+](=O)[O-])cc2)cc1Br 100182020 CXRKMOIJHMUAOE-UHFFFAOYSA-N 539.408 3.497 50 10 KGGE CCc1ccccc1N(CC(=O)NN=Cc1ccc(OCC(=O)Nc2ccc(C)cc2)cc1)S(C)(=O)=O 1084064661 ISHQDMWAOUVLCZ-UHFFFAOYSA-N 522.627 3.491 50 10 KGGE CCOc1cc(C=NNC(=O)C(=O)NCc2ccccc2)ccc1OCC(=O)Nc1cc(C)cc(C)c1 252634638 WPQFZRMXCSOOEY-UHFFFAOYSA-N 502.571 3.486 50 10 KGGE COc1c(C[C@H]2CC(C(=O)NN=Cc3ccccc3F)=NO2)c(Br)c2c(c1OC)OCO2 254508520 PVQDIYSOPCYSBD-LBPRGKRZSA-N 508.300 3.172 50 10 KGGE COc1cc(/C=C(\C#N)C(=O)N2CCN(c3ccccc3)CC2)cc(I)c1OCC(=O)O 1084530376 BZWRQJWVWHPLAL-GZTJUZNOSA-N 547.349 3.019 50 10 KGGE CC(C)(C)[C@]1(CBr)CCN(S(=O)(=O)C[C@](C)(F)CN2C(=O)c3ccccc3C2=O)C1 2164486270 FKLNGIOLHMIAPT-RTWAWAEBSA-N 503.434 3.474 50 10 KGGE CC[C@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](C)c1cccc(B(O)O)c1 2283987019 IGYAKCPTXRRDPN-DSNGTPCMSA-N 500.404 3.497 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CC[C@@H](Br)C[C@@H]1C(F)(F)F 2361448726 IMIWEZPSYWEASR-ZLENFMNRSA-N 515.323 3.131 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCCCS(=O)(=O)N1CCC[C@H](OCCBr)C1 2364215998 XWNZLGLMNJONIA-KRWDZBQOSA-N 501.443 3.049 50 10 KGGE COc1ccc(C(=O)NNC(=O)CCC(=O)Nc2ccccc2Cl)cc1I 12580718 CAFMPUBVMBHTDS-UHFFFAOYSA-N 501.708 3.133 50 10 KGGE COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NN/C=C2/C=C([N+](=O)[O-])C=C(Br)C2=O)c(OC)c1 136446710 SYUNYOKCFGQDFI-IGXCDTMNSA-N 569.368 3.002 50 10 KGGE Cc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2ccc(OCC(N)=O)cc2)c2cccc(Cl)c2C)cc1 1084223557 HOFIKZJXUYIJBL-UHFFFAOYSA-N 529.018 3.167 50 10 KGGE NNC(=O)[C@H]1C[C@H]1CCCOc1c(I)cc(Cl)cc1I 2362616274 GXATWFYCNGDZET-APPZFPTMSA-N 520.536 3.334 50 10 KGGE COc1cc([C@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccc(C)cc4)c32)cc(OC)c1OC(=O)N1CCOCC1 9490008 QZDNXIGWYJGGNH-NRFANRHFSA-N 517.542 3.452 50 10 KGGE Cc1ccc(S(=O)(=O)O[C@H](CCl)[C@@H]2O[C@@H]3OC(C)(C)O[C@H]3[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1 309819227 OYWHRUKJDDCBEY-LLVBAIKDSA-N 547.047 3.267 50 10 KGGE COc1cc(C=NNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc(OC)c1OC 1084172060 PFADVDDIVDRDBR-UHFFFAOYSA-N 554.625 3.012 50 10 KGGE COc1ccc(N(CC(=O)NN=C(C)c2cccc(NC(C)=O)c2)S(=O)(=O)c2ccccc2)c(OC)c1 1084645558 DFWGNQIGAIFYGW-UHFFFAOYSA-N 524.599 3.398 50 10 KGGE COC(=O)COc1cccc(C=NNC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)c1 1083898622 KKDMUURYDVDFBE-UHFFFAOYSA-N 515.975 3.237 50 10 KGGE COc1cc(/C=C(\C#N)C(=O)N2CCOCC2)ccc1OC(=O)CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 101831205 JVDXALOOYBOVRS-CAPFRKAQSA-N 576.562 3.131 50 10 KGGE CCc1ccccc1N(CC(=O)NN=Cc1cccc(OCC(=O)OC)c1)S(=O)(=O)c1ccccc1 1083900036 DYNATKRCYQUJLV-UHFFFAOYSA-N 509.584 3.146 50 10 KGGE C[C@H]1CCc2c(sc3ncn([C@@H](C)C(=O)NNS(=O)(=O)c4ccc(Cl)c(Cl)c4)c(=O)c23)C1 1860770578 OGYGSACVBJGHQV-QWRGUYRKSA-N 515.444 3.460 50 10 KGGE O=C(COc1ccc(Br)cc1Br)NNC(=S)NC(=O)COc1ccc(Cl)cc1 100078663 FKHFTTVAKIKCOW-UHFFFAOYSA-N 551.644 3.345 50 10 KGGE CCc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccccc2I)c(Br)c1 100087977 VXWDSGNCUIICQI-UHFFFAOYSA-N 562.227 3.331 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/NC(=O)CCc3ccccc3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 118920614 IRXHUJRVDQRQOD-GAQAYUCXSA-N 550.696 3.434 50 10 KGGE biogenic O=C(NN=Cc1c[nH]c2ccccc12)c1ccc(OC[C@@H](O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 1772743312 FTELFPXKAQILLM-VWLOTQADSA-N 555.635 3.218 50 10 KGGE COc1cc(C=C(C#N)C(=O)N2CCOCC2)ccc1OC(=O)CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 2314795721 JVDXALOOYBOVRS-UHFFFAOYSA-N 576.562 3.131 50 10 KGGE COc1ccc(NC(=O)C(C#N)=CNc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1Cl 2324400516 PVMJFRWVSPVGRO-UHFFFAOYSA-N 511.387 3.481 50 10 KGGE CCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)COc2ccc(CC)cc2Br)cc1 13978604 ZWGQKCYTTXDIFY-UHFFFAOYSA-N 521.437 3.465 50 10 KGGE CCOC(=O)[C@H]1CCCN(c2nc3c(C)cccn3c(=O)c2/C=C(/C#N)S(=O)(=O)c2ccccc2)C1 34254534 QPDHQTHFBIELFX-SLOMDMAXSA-N 506.584 3.121 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@H](O)CC[C@]34/C=N/NC(=O)c3ccccc3[N+](=O)[O-])[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 38143356 CPYGLZSHOFZGRI-WPCOCDFBSA-N 567.639 3.023 50 10 KGGE CC(C)(C)OC(=O)N1CCCC[C@@H]1CN1CCCC[C@@H]1C(=O)NCCNC(=O)OC(=O)c1ccccc1 169724474 NUCOKDBXUFLYBP-FGZHOGPDSA-N 516.639 3.313 50 10 KGGE Cc1ccc(N(CC(=O)NN=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)S(=O)(=O)c2ccccc2)c(C)c1 254440275 MNJOVQYEQCDIFN-UHFFFAOYSA-N 551.625 3.394 50 10 KGGE CCCC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)C(=O)Nc1ccc(SC#N)cc1 1866593148 VKWVFCWZGYWRFB-QHCPKHFHSA-N 529.688 3.123 50 10 KGGE C[C@H](CCCCCI)NS(=O)(=O)CCCCN1C(=O)c2ccccc2C1=O 2006098592 VBWFBTSCPFXEAC-OAHLLOKOSA-N 506.406 3.366 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccc(Br)cc2)oc2c1/C(=N/NC(=O)c1ccncc1)CCC2 101067262 ZXQCKDHRQKYFAH-YZSQISJMSA-N 510.348 3.291 50 10 KGGE O=C(N/N=C/c1c[nH]c2ccccc12)c1ccc(OC[C@H](O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 101446159 FTELFPXKAQILLM-PDFSKNBMSA-N 555.635 3.218 50 10 KGGE COc1ccc(N(CC(=O)NN=C(C)c2cccc(OC)c2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 725387899 KWEXWRLWEFPJLJ-UHFFFAOYSA-N 524.599 3.398 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccccc2Cl)oc2c1C(=NNS(=O)(=O)c1ccccc1)CCC2 1772748195 SLCBYULOUXZHAD-UHFFFAOYSA-N 500.964 3.335 50 10 KGGE CN1CCN(S(=O)(=O)c2cccc(C(=O)N[C@H](C(=O)Nc3ccc(SC#N)cc3)c3ccccc3)c2)CC1 1866594037 PKGIILUBMXHLOS-VWLOTQADSA-N 549.678 3.306 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/NC(=O)c3ccccc3[N+](=O)[O-])[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 253530906 CPYGLZSHOFZGRI-OVOXDJIPSA-N 567.639 3.023 50 10 KGGE biogenic CC(C)(C)[C@H](I)Cn1nnsc1=Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-] 1081815496 MXNBTEDKNSOMRP-SNVBAGLBSA-N 523.269 3.146 50 10 KGGE Nn1c(CCc2ccccc2)nnc1SCC(=O)NN=Cc1cc(Br)c(O)c(Br)c1 1084395613 UGILZXBLDNMRKE-UHFFFAOYSA-N 554.268 3.250 50 10 KGGE CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1ccc(C)c(B(O)O)c1 2296178819 SGZUUADWSPITSG-MYUZEXMDSA-N 500.404 3.244 50 10 KGGE COCCOc1ccc(C(=O)NNC(=O)COc2ccc(Br)cc2Br)cc1 14656296 CHQNCVPHKLTUJJ-UHFFFAOYSA-N 502.159 3.077 50 10 KGGE CC(C)[Si]1(C(C)C)OC[C@@H]2O[C@H](n3cnc4c(O)nc(N)nc43)[C@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1 256578171 CWVNMKRKFJYCCC-VZRKHXGSSA-N 525.755 3.329 50 10 KGGE C[C@H]1CCc2c(sc3ncn(CC(=O)NNC(=O)CCc4ccccc4Br)c(=O)c23)C1 1860770033 QCRALDKEDDCZPQ-ZDUSSCGKSA-N 503.422 3.126 50 10 KGGE CN1CCN(C(=O)c2ccc(Br)cc2I)[C@H](CBr)C1 2142289952 WJADBSSLKIUZSI-SNVBAGLBSA-N 501.988 3.205 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCCCS(=O)(=O)N[C@H](CBr)C[C@H]1CCCO1 2364215839 XJAZACKRCVCWRN-DLBZAZTESA-N 501.443 3.095 50 10 KGGE CCOC(=O)COc1c(I)cc(C=NNC(=O)c2ccc(OCC)cc2)cc1OC 1084440998 MBILZXGMSRXTGP-UHFFFAOYSA-N 526.327 3.404 50 10 KGGE O=C(CNc1ccc(I)cc1)NN=Cc1cc(Br)cc([N+](=O)[O-])c1O 1084555590 VHWPDJWBTNHMAY-UHFFFAOYSA-N 519.093 3.230 50 10 KGGE COc1ccc(N2C(=O)c3ccc(C(=O)NCC(=O)Nc4ccc(SC#N)cc4)cc3C2=O)cc1OC 1868128723 BVXRLLZOBNQNMM-UHFFFAOYSA-N 516.535 3.446 50 10 KGGE N#C/C(=C/c1c(N2CCC3(CC2)OCCO3)nc2ccccn2c1=O)S(=O)(=O)c1ccc(Cl)cc1 34990571 AFOXLTWGZGSBHW-CYVLTUHYSA-N 512.975 3.030 50 10 KGGE Cc1cc(OCC(=O)NC(=S)NNC(=O)CCC(=O)NCc2ccccc2)c(C(C)C)cc1Br 104803637 QFJNTGRWLQPPFR-UHFFFAOYSA-N 549.491 3.378 50 10 KGGE COc1ccc(C=NNC(=O)C2=NO[C@H](c3c(Br)c4c(c(OC)c3OC)OCO4)[C@H]2C)c(OC)c1 254514542 UVCBPJWGSCJZPC-VOJFVSQTSA-N 550.362 3.426 50 10 KGGE Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)NN=C3CCS(=O)(=O)c4ccc(F)cc43)cc2)cc1 254844613 GTEATXSWOSRTPI-UHFFFAOYSA-N 529.615 3.266 50 10 KGGE CCOC(=O)c1ccc(NC(=O)C(=O)NN=Cc2ccc(OCC(=O)N[C@@H](C)c3ccccc3)cc2)cc1 1084625385 WIOIWGCOFRWMAN-IBGZPJMESA-N 516.554 3.208 50 10 KGGE CCCC[C@H](NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1ccc(SC#N)cc1 1866655804 NWLDYRGJTGBYBY-YADHBBJMSA-N 549.696 3.148 50 10 KGGE Cc1ccc(OCC(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2C)c(Br)c1 100082343 HSAGJIHDZHZCAM-UHFFFAOYSA-N 545.253 3.308 50 10 KGGE CCOc1ccc([C@H](O)CCC(=O)N/N=C\c2cc(I)c(OCC(=O)OC)c(OC)c2)cc1 100237563 FRLNAOYLWTYIHY-WEPUMBSASA-N 570.380 3.214 50 10 KGGE Cc1cccc(N(CC(=O)NN=Cc2ccc(OCC(=O)N[C@@H](C)c3ccccc3)cc2)S(C)(=O)=O)c1C 252630198 UWUKQYRAOSYZQY-QFIPXVFZSA-N 536.654 3.476 50 10 KGGE C[C@@H](Oc1c(F)cccc1C=NNC(=O)c1cc(F)ccc1NS(=O)(=O)c1cccs1)C(=O)O 1081159573 MINLTZQSCMFMAM-GFCCVEGCSA-N 509.512 3.443 50 10 KGGE CCOc1ccc([C@@H](O)CCC(=O)NN=Cc2cc(Br)c(OCC(=O)O)c(OC)c2)cc1 1084303315 JZDJVIGYYBIRFE-SFHVURJKSA-N 509.353 3.284 50 10 KGGE CC[C@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1sc(B(O)O)cc1C 2268639902 SLHYYKJCZZRGHS-IVCQMTBJSA-N 506.433 3.306 50 10 KGGE Cc1cc(CN(C)C(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)sc1B(O)O 2268667503 ZSMHDAPWDQYFBA-DEOSSOPVSA-N 506.433 3.258 50 10 KGGE CC[C@@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)c1ccc(B(O)O)cc1 2283970237 LPPWOEJPOZQFAL-RYTUXRKISA-N 500.404 3.497 50 10 KGGE Cc1cccn2c(=O)c(C=C(C#N)C(=O)NCc3ccco3)c(N3CCN(Cc4ccccc4)CC3)nc12 2296731184 BRLJBROGNJQMBT-UHFFFAOYSA-N 508.582 3.142 50 10 KGGE CCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2Br)cc1 100128275 MPNOUZJRFUVCPI-UHFFFAOYSA-N 531.226 3.325 50 10 KGGE O=C(NN=Cc1c(Cl)cccc1Cl)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 1083954619 XFUZAZQORAZDOY-HSZRJFAPSA-N 581.503 3.208 50 10 KGGE COc1ccc(C=NNC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 1084273264 GBBVVOXDUJEWFO-UHFFFAOYSA-N 527.599 3.375 50 10 KGGE COc1ccc(C(=O)Oc2ccc(C=NNC(=O)CCCNC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1OC 1772720187 HMTNNWZHGREDTQ-UHFFFAOYSA-N 534.525 3.492 50 10 KGGE CCC[C@@H](NC(=O)CCS(=O)(=O)c1ccc(OC)c(OC)c1)C(=O)Nc1ccc(SC#N)cc1 1866801065 RWSRKIRCLCBJEL-LJQANCHMSA-N 505.618 3.364 50 10 KGGE COc1cc2[nH]c(C(=O)O)c(/C=N/NC(=O)COc3ccc(C(=O)NC4CCCCC4)cc3)c2cc1OC 1873497277 MTGVAXYPJZLISD-CCVNUDIWSA-N 522.558 3.475 50 10 KGGE Cc1nc(I)c(NC(=O)CCCCBr)c(I)n1 2008822173 PRQCDLADNFJISH-UHFFFAOYSA-N 523.938 3.498 50 10 KGGE Cc1cc(CNC(=O)[C@H](CC(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)sc1B(O)O 2269542293 FQKLXVBNKISSSJ-DEOSSOPVSA-N 506.433 3.306 50 10 KGGE Cc1ccccc1C(=O)NN=C[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O 2297642493 JTBXPVNOEVMCSX-ZGVSDGLDSA-N 536.669 3.424 50 10 KGGE Cc1ccccc1CC(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1Br 14563298 DYJKOVPLGGTEPV-UHFFFAOYSA-N 515.227 3.163 50 10 KGGE COc1ccccc1C(=O)NNc1ncnc(Nc2ccc(I)cc2)c1[N+](=O)[O-] 40649286 SPWWYUKIIAEFMF-UHFFFAOYSA-N 506.260 3.499 50 10 KGGE COc1ccc(C(C)=NNC(=O)CSc2nnc(-c3ccccc3Br)n2N)cc1OC 1084273356 SZBBZDMCZYAACA-UHFFFAOYSA-N 505.398 3.071 50 10 KGGE O=C=NCc1cc(I)cc(I)c1I 1951426362 XUTINHPPPHSELD-UHFFFAOYSA-N 510.838 3.336 50 10 KGGE CCOc1ccc([C@@H](O)CCC(=O)N/N=C/c2cc(OC)c(OCC(=O)O)cc2Br)cc1 58894217 NJGGMGVDLNHETJ-AMAFCZHPSA-N 509.353 3.284 50 10 KGGE COCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccccc1Br 100203437 WEMHMHGVAHRTJV-UHFFFAOYSA-N 531.226 3.186 50 10 KGGE CCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(NNC(=O)c3ccccc3Br)c2N)cc1 101545160 QWNNYJWPWNVZIP-UHFFFAOYSA-N 534.440 3.352 50 10 KGGE COc1ccc(C2=C(C#N)C(=O)N([C@H]3CCS(=O)(=O)C3)C(=O)/C2=C\c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 150411091 QXAGQOADQHFCCL-YJQDUFNZSA-N 739.832 3.485 50 10 KGGE COc1cc(/C=N/NC(=O)CN2CCOCC2)cc(I)c1OCc1ccc(I)cc1 164563400 LXFCWEHIRNJQCC-WYMPLXKRSA-N 635.240 3.266 50 10 KGGE COc1ccc(OC)c(NC(=O)C(=O)NN=Cc2ccc(OCC(=O)Nc3ccccc3Cl)cc2)c1 252620707 MKEUGGKCWMZPAJ-UHFFFAOYSA-N 510.934 3.464 50 10 KGGE CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cccn2c1C(=O)NN=Cc1ccc(OC)c(OC)c1 254714353 INGWNHWXCUCEJM-UHFFFAOYSA-N 549.671 3.396 50 10 KGGE COc1cc(C=NNC(=O)CCCSc2nnc(-c3ccccc3Br)n2N)c([N+](=O)[O-])cc1O 1083903943 BKESNWYJKVYILZ-UHFFFAOYSA-N 550.395 3.066 50 10 KGGE COC(=O)[C@@H](CSSC[C@@H](NC(=O)OCc1ccccc1)C(=O)OC)NC(=O)OCc1ccccc1 137099108 MRGDJUMXFPBVNM-WOJBJXKFSA-N 536.628 3.304 50 10 KGGE CCOc1cc(C=NNC(=O)Cc2nnc(NC(=O)c3ccco3)s2)ccc1OS(=O)(=O)c1ccccc1 254735673 QJHOYJPBWHJJDT-UHFFFAOYSA-N 555.594 3.243 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=NNC(=O)Cc3ccccc3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 254765276 JESBVNUXTAATBJ-RTTYPTNHSA-N 536.669 3.044 50 10 KGGE Nn1c(SCCCC(=O)NN=Cc2cc(Br)c(O)c(Br)c2)nnc1-c1cccnc1 1083958988 YMOUHCNGXAISOS-UHFFFAOYSA-N 555.256 3.307 50 10 KGGE COc1ccc2c(c1)C(=NNC(=O)CCNC(=O)c1ccccc1Br)C(=O)N2CC(C)C 1772719852 FIWNMOSLSHPTPV-UHFFFAOYSA-N 501.381 3.101 50 10 KGGE COc1ccc(C(=O)NCc2ccc(S(=O)(=O)NC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)cc1OC 1858956063 GSCQRFOHBZUOBP-UHFFFAOYSA-N 515.500 3.019 50 10 KGGE C=C(C=O)[C@@H]1CC[C@]2(C)[C@H](C[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H]3[C@H]([C@](C)(O)C/C=C/C(C)(C)O)CC[C@]32C)[C@@]1(C)CCC(=O)O 2080446204 KKEMYQXUHORRDV-OXPFDXBNSA-N 636.823 3.374 50 10 KGGE N#CC(=CNc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl 2325255197 ZHPDFXVLCXWUGX-UHFFFAOYSA-N 526.358 3.381 50 10 KGGE COc1cc(C)ccc1OCC(=O)NNC(=O)COc1c(C)cc(Br)cc1Br 100461032 LNFBOLAKSNQMIQ-UHFFFAOYSA-N 516.186 3.442 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccc(F)cc2)oc2c1/C(=N/NC(=O)c1cncc(Br)c1)CCC2 101614380 IZGIJDPQDYUGDH-WPWMEQJKSA-N 528.338 3.430 50 10 KGGE CCOc1ccc([C@@H](O)CCC(=O)NN=Cc2cc(OC)c(OCC(=O)OC)cc2Br)cc1 1084310778 PHYZNQVCXSKAGJ-IBGZPJMESA-N 523.380 3.372 50 10 KGGE COc1cc(C(=O)NN=Cc2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)cc(OC)c1OC 1084591217 JJQWRYMQMRCHHI-UHFFFAOYSA-N 577.594 3.435 50 10 KGGE CCOC(=O)[C@H]1CCC/C1=N/NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1 4469549 AXWJFTIPLITRHJ-HDNKBODISA-N 522.421 3.480 50 10 KGGE Nn1c(SCC(=O)N/N=C/c2ccc(Br)cc2)nnc1-c1ccc(Br)cc1 58989636 OGVJRIXEXINIMK-ZVBGSRNCSA-N 510.215 3.426 50 10 KGGE COC(=O)C[C@@H]1SC2=C(C(=O)Nc3ccc(OC)cc3)[C@@H](c3c(F)cccc3F)C(C#N)=C(N)N2C1=O 101382613 BGQSUJJQMVUVNX-PKOBYXMFSA-N 526.521 3.122 50 10 KGGE COC(=O)c1cccc(-c2ccc(C=NNC(=O)C(=O)NN=Cc3ccc(-c4cccc(C(=O)OC)c4)o3)o2)c1 254821136 RJQNBAWJQNXASC-UHFFFAOYSA-N 542.504 3.380 50 10 KGGE CC(C)(C)OC(=O)NCC[C@@H]1CCN(S(=O)(=O)CI)[C@@H](C(F)(F)F)C1 2315814828 DEEQPDUTHHRBOZ-GHMZBOCLSA-N 500.321 3.266 50 10 KGGE COc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(C)n(CCc4ccc(O)c(O)c4)c(=O)c32)c(OC)c1OC 2324506 UBXGWNNGKGDJRO-JOCHJYFZSA-N 505.527 3.055 50 10 KGGE Cc1cccc(OCC(=O)NNC(=S)NC(=O)COc2ccc3ccccc3c2Br)c1 12503342 XRINWKPFKNBZON-UHFFFAOYSA-N 502.390 3.390 50 10 KGGE COc1ccc(O)c(/C=N/NC(=O)CCCSc2nnc(-c3ccccc3Br)n2N)c1 58988247 LGSAZTLCHQTFRZ-FSJBWODESA-N 505.398 3.158 50 10 KGGE CCN(CC)c1ccc(/C=N/NC(=O)c2nonc2C(=O)N/N=C/c2ccc(N(CC)CC)cc2)cc1 59503387 MIGUKNPMKFXSTM-XUIWWLCJSA-N 504.595 3.290 50 10 KGGE CCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2)cc1Br 100215418 SWHGCINLLLFZHK-UHFFFAOYSA-N 531.226 3.325 50 10 KGGE CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@H](O)[C@@H]3O[C@@H](c4ccc(OC)cc4)O[C@@H]23)N(C)C1 1776010033 YJMGLQNIAMOTBS-RFIGICOQSA-N 543.126 3.159 50 10 KGGE CCOc1ccc(CC(=O)NCc2ccc(S(=O)(=O)NC(=O)Oc3ccc([N+](=O)[O-])cc3F)cc2)cc1 1858956229 OYJZBMLJVMJKEJ-UHFFFAOYSA-N 531.518 3.469 50 10 KGGE COCCOc1ccc(/C=C(\C#N)C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1 1866214013 NRLAAUZJTISFFO-HMMYKYKNSA-N 507.572 3.465 50 10 KGGE Cc1cc(Br)cc(Br)c1OCC(=O)NNC(=S)NC(=O)c1ccccc1 12500794 UFEPSDMSZWRGNP-UHFFFAOYSA-N 501.200 3.235 50 10 KGGE Cc1ccc(OCC(=O)NNC(=S)NC(=O)COc2cccc3ccccc23)c(Br)c1 12574137 LCBBYCHLJDYGPC-UHFFFAOYSA-N 502.390 3.390 50 10 KGGE O=C(CCCNC(=O)c1ccccc1)N/N=C1\C(=O)Nc2c(Br)cc(Br)cc21 38249330 PNWAPUZUZBQWQI-UHFFFAOYSA-N 508.170 3.194 50 10 KGGE CC/C(NNC(=O)c1cc(OC)cc(OC)c1)=C1/C(=O)N(c2nc3ccccc3s2)N=C1CC(=O)OC 213473988 WMKHBESZXTYBCK-XLNRJJMWSA-N 523.571 3.178 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccccc2Cl)oc2c1C(=NNS(=O)(=O)c1ccc(F)cc1)CCC2 1772752106 UQROBMIIFQAKIQ-UHFFFAOYSA-N 518.954 3.474 50 10 KGGE C[C@@H](C(=O)NCCCl)N1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O 1865891298 QFYHZENAMFZJBD-BYPYZUCNSA-N 784.295 3.445 50 10 KGGE CC[C@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](C)c1ccc(B(O)O)cc1 2283985628 LPPWOEJPOZQFAL-DSNGTPCMSA-N 500.404 3.497 50 10 KGGE C[C@H]1CCCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3C=C(C#N)C(=O)N[C@H]3CCS(=O)(=O)C3)c2)C1 2314479297 MDCMNYYFZCHANK-OFVILXPXSA-N 593.731 3.170 50 10 KGGE O=C(COc1ccc2ccccc2c1Br)NNC(=S)NC(=O)c1cccc([N+](=O)[O-])c1 12502075 AELWQBBVNGVSPM-UHFFFAOYSA-N 503.334 3.225 50 10 KGGE O=C(CCc1ccccc1)NNC(=S)NC(=O)COc1ccc(Br)cc1Br 12571353 ZGBFPCRYTMJQAJ-UHFFFAOYSA-N 515.227 3.245 50 10 KGGE COc1ccc(N2CCN(c3nc4c(C)cccn4c(=O)c3/C=C(/C#N)C(=O)NCc3ccco3)CC2)cc1 33447125 UJQVHPXXMOCEKU-FXBPSFAMSA-N 524.581 3.155 50 10 KGGE CCOc1ccc([C@@H](O)CCC(=O)N/N=C/c2ccc(OCC(=O)OC)c(I)c2)cc1 100237573 UJNNIIQANKPZCG-BBMHEYIBSA-N 540.354 3.206 50 10 KGGE O=C(CI)NC(NC(=O)CI)c1cccc(OCc2ccccc2)c1 100917442 WGULGKLZNQVUBP-UHFFFAOYSA-N 564.161 3.367 50 10 KGGE C=CCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1=O 101231048 ZXHVPWSDVFOGCZ-NLRVBDNBSA-N 569.643 3.338 50 10 KGGE CC1=C(C#N)C(=O)N(C[C@H](C)O)C(=O)/C1=C/c1ccc(-c2ccc(S(=O)(=O)Nc3nccs3)cc2)o1 101512857 LTGGHAXEKBUFTE-YRIIZNAFSA-N 524.580 3.177 50 10 KGGE CCOc1cc(C=NNC(=O)CN2CCOCC2)cc(I)c1OCc1ccccc1F 1083904755 MYJVCMATSUXEAL-UHFFFAOYSA-N 541.361 3.190 50 10 KGGE COc1cc(C=NNC(=O)CCCNC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1ccccc1 1772719604 DBJWZUVWQZPFOL-UHFFFAOYSA-N 504.499 3.483 50 10 KGGE COc1cc(C(=O)NNC(=S)NC(=O)COc2ccc3ccccc3c2Br)cc(OC)c1OC 100079257 ZOIGMZYPJNUEOD-UHFFFAOYSA-N 548.415 3.343 50 10 KGGE CCOC(=O)[C@@H]1CCCN(C(=O)CCC(=O)O[C@@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@H]([C@H]2C)[C@]53OO4)C1 252584552 BAICKPYTNGBMML-KGUJLBBTSA-N 523.623 3.320 50 10 KGGE biogenic COc1c(O)ccc(C=NNC(=O)C(=Cc2ccc(N(C)C)cc2)NC(=O)c2ccccc2)c1[N+](=O)[O-] 2293430109 ZRERTPUBBVQQQD-UHFFFAOYSA-N 503.515 3.296 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=NNC(=O)c3ccccc3F)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 2297642612 VOLDYLFKUZIQBG-LUROOHPNSA-N 540.632 3.254 50 10 KGGE CCC(=O)NC(=O)/C(C#N)=C\Nc1ccc(-c2ccc(N/C=C(\C#N)C(=O)NC(=O)CC)cc2OC)c(OC)c1 100155289 NIMTYVYVIXSOPC-JRDMOELTSA-N 544.568 3.115 50 10 KGGE CCOC(=O)COc1c(I)cc(/C=N\NC(=O)CC[C@H](O)c2ccccc2)cc1OC 100219172 KLCSXJAJSDXOMX-DNNAEVNTSA-N 540.354 3.206 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N[C@]1(C)C[C@H]2CC[C@H]1C[C@@H]2Br 2380917476 GTGNIDODIKFFLM-XFFQHTBTSA-N 501.418 3.272 50 10 KGGE COc1ccc(Br)cc1/C=N/NC(=O)c1nn(Cc2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-] 20258389 SNHJCJCJAPZIMY-ZVBGSRNCSA-N 503.269 3.283 50 10 KGGE O=C(Cc1ccc(F)cc1)NCCc1ccc(S(=O)(=O)NC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 1859005242 LAOXLAFYSGZQKS-UHFFFAOYSA-N 501.492 3.113 50 10 KGGE C/C(=N\NC(=O)c1c[nH]ccc1=NS(=O)(=O)c1cccs1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 2059028371 BFMNWHXEIRJSOI-YZSQISJMSA-N 555.663 3.321 50 10 KGGE O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)NN=CC(Br)=Cc1ccccc1 2293760698 OFBBQRCZAJYEPG-UHFFFAOYSA-N 570.307 3.293 50 10 KGGE CC1=C(C#N)C(=O)N(C[C@@H]2CCCO2)C(=O)C1=Cc1cn(-c2ccccc2)nc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1 2314618661 RFNJDAQWNGHQMA-SANMLTNESA-N 613.696 3.331 50 10 KGGE Cc1cccc(C(=O)Nc2ccc(C(=O)NNC(=S)NC(=O)CCC(=O)OCCc3ccccc3)cc2)c1 100126216 WEZUEVNXOGHGCD-UHFFFAOYSA-N 532.622 3.449 50 10 KGGE N#CC1=C(SCC(N)=O)N[C@](O)(c2ccc(Br)cc2)[C@H]([n+]2cccc(O)c2)[C@H]1c1ccccc1 245239993 JJKQHKNACPZBBS-ARNLJNQMSA-O 538.447 3.169 50 10 KGGE O=C(CCCNC(=O)c1ccc([N+](=O)[O-])cc1)NN=Cc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 1554143234 DOKJLGBYSLCJPT-UHFFFAOYSA-N 519.470 3.383 50 10 KGGE CN(C)[C@H]1CN(C(=O)c2ccc(I)c(Br)c2)C[C@H]1Br 2089917043 YCGAPUHOUOOTBJ-PWSUYJOCSA-N 501.988 3.203 50 10 KGGE CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](C)c1ccc(B(O)O)cc1 2285025190 JXVSGGCKSGWEST-XHCCPWGMSA-N 500.404 3.497 50 10 KGGE Cc1cc(CNC(=O)[C@@H](CC(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)ccc1B(O)O 2289464490 HFMLOCHTQQGVBE-HHHXNRCGSA-N 500.404 3.244 50 10 KGGE COc1ccc(C(=O)Oc2ccc(C=NNC(=O)CCNC(=O)c3cc(OC)c(OC)c(OC)c3)cc2OC)cc1OC 1772720703 WPKARAVMXIDTME-UHFFFAOYSA-N 595.605 3.228 50 10 KGGE CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=O)N(CCOCCOC(C)=O)C(=O)C(C#N)=C3C)o2)cc1 38608956 MZRVSLZOWPHBIC-PXLXIMEGSA-N 506.511 3.295 50 10 KGGE O=C(COc1ccc(C=NNC(=O)C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1)NC[C@@H]1CCCO1 1084032824 VYVRLDWWPNMDNT-SANMLTNESA-N 530.581 3.028 50 10 KGGE O=C(CCSSCCC(=O)ON1C(=O)CCC1=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21 1857792168 PFCJWHZTYTWKNS-UHFFFAOYSA-N 565.673 3.208 50 10 KGGE COc1ccc(C(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2C)cc1Br 100082334 RTMYLXUMTQNSPP-UHFFFAOYSA-N 531.226 3.243 50 10 KGGE O=C(CCCNC(=O)c1ccc([N+](=O)[O-])cc1)N/N=C1\C(=O)Nc2c(Br)cc(Br)cc21 100869582 PNAUFYCVYQDKLB-UHFFFAOYSA-N 553.167 3.102 50 10 KGGE C[C@H](NC(=O)COc1ccc(C=NNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1)c1ccccc1 1084166964 IRADNYFKMWQVDG-XYFQYJLHSA-N 689.816 3.157 50 10 KGGE Nn1c(SCC(=O)NN=Cc2ccc(Br)cc2)nnc1-c1ccccc1Br 1084322307 NIJCGTAEMRMKLJ-UHFFFAOYSA-N 510.215 3.426 50 10 KGGE O=C(NN=C(c1ccccc1)[C@@H](O)c1ccccc1)C(=O)NN=C(c1ccccc1)[C@@H](O)c1ccccc1 1084445626 XNVGDBHZVAAMLO-NSOVKSMOSA-N 506.562 3.495 50 10 KGGE C[C@H]1CCc2c(sc3ncn([C@@H](C)C(=O)NNC(=O)Cc4ccc(Br)s4)c(=O)c23)C1 1860771319 QEAJZSJYOPNDBS-QWRGUYRKSA-N 509.451 3.358 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@H]2CCC[C@@](CBr)(C2)C1 2199677741 FWDKKHDPENWOSH-JHVJFLLYSA-N 501.418 3.228 50 10 KGGE Cc1csc(CN(C)C(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)c1B(O)O 2268663884 PTJGNSGOBACUEV-VWLOTQADSA-N 506.433 3.258 50 10 KGGE COc1c(I)cc(C=C(C#N)C(=O)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-] 2313565336 SLPMPSGZEUVXCO-UHFFFAOYSA-N 518.311 3.464 50 10 KGGE O=C(N/N=C1/C(=O)N(CN2CCc3ccccc3[C@@H]2CN2C(=O)c3ccccc3C2=O)c2ccccc21)c1cccnc1 229126299 IWGQMVVVVNQBSK-YLVSKIBFSA-N 570.609 3.415 50 10 KGGE O=C(Cc1nnc(NC(=O)c2ccccc2)s1)NN=Cc1ccccc1OS(=O)(=O)c1ccccc1 252634674 WQKBLGUKZGYKQG-UHFFFAOYSA-N 521.580 3.251 50 10 KGGE CN1CCN(C(=O)c2ccc(I)c(Br)c2)C[C@H]1CBr 721604414 OZCUNHIATYTEFC-SNVBAGLBSA-N 501.988 3.205 50 10 KGGE CC(=O)NNC(=O)[C@H](C)Sc1n[nH]c(NN=Cc2ccccc2OCc2cccc(Br)c2)n1 1084080023 GDBVAIAWCHOFDK-ZDUSSCGKSA-N 532.424 3.240 50 10 KGGE COC(=O)COc1ccc(C=NNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)cc1 1084221513 BDPJJGAQBOHZDX-UHFFFAOYSA-N 588.480 3.385 50 10 KGGE Cc1cc(Br)ccc1OCC(=O)NC(=S)NNC(=O)CCC(=O)Nc1ccccc1Cl 100082338 CZLAGBSEFAISKL-UHFFFAOYSA-N 527.828 3.231 50 10 KGGE CCOc1cc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)s2)ccc1OCC(=O)N1CCOCC1 101758740 KXBVVRRLTUEDJZ-CVKSISIWSA-N 541.655 3.084 50 10 KGGE Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N/N=C/[C@]34CC[C@@H](O)C[C@]3(O)CC[C@@H]3[C@@H]4CC[C@]4(C)[C@H](C5=CC(=O)OC5)CC[C@]34O)C2)cc1 253530950 KLYYCWJVKBHYCS-FKTYIGDYSA-N 683.868 3.211 50 10 KGGE biogenic Cn1cc(I)c(C(=O)NN=Cc2cc(Br)cc(Br)c2O)n1 254594525 GLKPBLUWFKAMJT-UHFFFAOYSA-N 527.942 3.019 50 10 KGGE Cc1cccc(N(CC(=O)NN=Cc2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)S(C)(=O)=O)c1C 254820144 YDNRUVJDNALJBN-UHFFFAOYSA-N 526.590 3.376 50 10 KGGE COc1ccc(OC)c(N(CC(=O)NN=Cc2ccccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 1084521902 WZGKZXDEFJDYMN-UHFFFAOYSA-N 543.598 3.075 50 10 KGGE CCOc1cc([C@H]2[C@H]3CN(C(=O)OC(C)(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OCCN1CCOCC1 2118667 QRFNUAULCZTWRZ-IGKIAQTJSA-N 574.682 3.457 50 10 KGGE O=C(COc1c(Br)cc(F)cc1Br)NNC(=O)Nc1cccc([N+](=O)[O-])c1 39891999 WPJDSWPVUJNJMP-UHFFFAOYSA-N 506.082 3.491 50 10 KGGE Cc1ccc(O[C@@H](C)C(=O)NNC(=O)CCCCC(=O)NNC(=O)[C@@H](C)Oc2ccc(C)c(C)c2)cc1C 100273074 ISRZGRGACZZAMJ-SZPZYZBQSA-N 526.634 3.010 50 10 KGGE COc1ccc(Br)cc1/C=N/NC(=O)CCCSc1nnc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1N 104768741 QNTDXCCCONOZND-FOKLQQMPSA-N 579.393 3.269 50 10 KGGE COC(=O)COc1c(I)cc(/C=N\NC(=O)CC[C@H](O)c2ccccc2)cc1I 150461344 FQBPDWNUTPIYGB-CMBCABCVSA-N 622.197 3.412 50 10 KGGE CN(CCNC(=O)CCl)C1=C[C@@H]2Oc3cc(N(C)CCNC(=O)CCl)ccc3[C@]3(OC(=O)c4ccccc43)[C@@H]2C=C1 306121991 OFLJUXJLIDVVLM-FWVWFNHBSA-N 599.515 3.010 50 10 KGGE in-vitro O=C(NN=C1C(=O)N(CCN2C(=O)c3ccccc3C2=O)c2ccccc21)c1cccc(Br)c1 1084154691 MPXQEGPLNFBOTJ-UHFFFAOYSA-N 517.339 3.226 50 10 KGGE COC(=O)[C@H]1O[C@@H](Br)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C 1857784019 GLAKMLRVJQHZBU-CAEXGNQWSA-N 523.417 3.153 50 10 KGGE COc1ccc(/C=C/C(=O)NNC(=O)Cn2cnc3sc(C)c(-c4ccccc4)c3c2=O)cc1OC 1860770192 XGSIRAKGLHHYJZ-ZRDIBKRKSA-N 504.568 3.311 50 10 KGGE COc1ccc(-c2nn(C)c3c2[C@H](c2ccc(OCCN4CCOCC4)c(OC)c2)C(C#N)=C(N)O3)cc1 1865686785 ATOCJMKLLWPBPW-XMMPIXPASA-N 517.586 3.033 50 10 KGGE CCOc1ccc(/C=N/NC(=O)COc2ccc(OC)cc2)cc1CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2946149 UJILCRAQARTGLR-DFWUMYFXSA-N 530.625 3.404 50 10 KGGE biogenic O=C(COc1ccc2ccccc2c1Br)NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1 12503297 COMNPYVYQUPWDT-UHFFFAOYSA-N 503.334 3.225 50 10 KGGE Cc1cc(Br)cc(Br)c1OCC(=O)NC(=S)NNC(=O)Cc1ccccc1 12572740 JJFUJIOUYPBLMU-UHFFFAOYSA-N 515.227 3.163 50 10 KGGE CC(C)(C)[Si](OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O)(c1ccccc1)c1ccccc1 196060345 DXDHVNNXLTVJCH-CRDHKZEPSA-N 609.759 3.274 50 10 KGGE CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cc(C#CCNC(=O)C(F)(F)F)c(NC(=O)c3ccccc3)nc2=O)C[C@@H]1O 201073678 MHIALCHFBXGYSU-PWRODBHTSA-N 594.663 3.196 50 10 KGGE CCOC(=O)[C@@H]1CCCN(C(=O)CCC(=O)O[C@@H]2O[C@@H]3O[C@@]4(C)CC[C@@H]5[C@H](C)CC[C@H]([C@H]2C)[C@@]35OO4)C1 223808899 BAICKPYTNGBMML-VEMQOREBSA-N 523.623 3.320 50 10 KGGE COCCNC(=O)Cn1cc(/C=C(/C#N)C(=O)NCc2cccs2)c2cc(Br)ccc21 1084448221 UCMNOPQIHVQCER-DHDCSXOGSA-N 501.406 3.451 50 10 KGGE CSCC[C@H](NC(=O)COc1ccccc1)C(=O)OCC(=O)C(C#N)=C1Sc2ccccc2N1C 2042447888 GQMPYUVGCHMNQG-IBGZPJMESA-N 511.625 3.393 50 10 KGGE Cc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(C(C)C)cc2)cc1I 13981189 SXASICILRNBNRD-UHFFFAOYSA-N 511.385 3.438 50 10 KGGE CC(C)CCOc1ccc(C(=O)NC(=S)NNC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)cc1Br 100318724 BNAPJCZQIHTCQM-INIZCTEOSA-N 551.463 3.151 50 10 KGGE COc1ccc(CCC(=O)NNC(=O)Cn2cnc3scc(-c4ccc(C)cc4)c3c2=O)cc1OC 1860770338 DPCCMZQHTJGTAB-UHFFFAOYSA-N 506.584 3.231 50 10 KGGE O=C(NC[C@H]1C[C@@H]1Br)c1cc(I)cc(I)c1O 2020189747 ZJXKTFUTCHNYLD-XRGYYRRGSA-N 521.918 3.115 50 10 KGGE CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1cc(B(O)O)cs1 2269545674 NAGQIFYVWDSEKS-VWLOTQADSA-N 506.433 3.340 50 10 KGGE CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1ccc(B(O)O)cc1 2283985792 AIOWUOIEKBVOBT-PPHZAIPVSA-N 500.404 3.278 50 10 KGGE COc1cc(C=C(C#N)C(=O)N2CCOCC2)ccc1OC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 2314795642 CPCXDEGQNULHAH-AREMUKBSSA-N 565.582 3.274 50 10 KGGE CSCC[C@@H](NC(=O)COc1ccccc1)C(=O)OCC(=O)/C(C#N)=C1\Sc2ccccc2N1C 13109097 GQMPYUVGCHMNQG-VZMLSGIISA-N 511.625 3.393 50 10 KGGE CCOC(=O)[C@@H]1CCCN(C(=O)CCC(=O)O[C@@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@H]([C@H]2C)[C@]53OO4)C1 253624512 BAICKPYTNGBMML-PBWUUOKNSA-N 523.623 3.320 50 10 KGGE CCOc1cc(/C=C(\C#N)C(=O)N2CCN(c3ccccc3)CC2)cc(I)c1OCC(=O)O 1084034390 POMKYFFJMUNLPS-LDADJPATSA-N 561.376 3.409 50 10 KGGE COc1cc(C(=O)NN=C2C(=O)N(CC(=O)Nc3ccc(C)cc3)c3ccccc32)cc(OC)c1OC 1084493550 ROFFNCQXAOSSPE-UHFFFAOYSA-N 502.527 3.140 50 10 KGGE COc1ccc(C(=O)Nc2nnc(CC(=O)NN=Cc3cccc(OCCBr)c3)s2)cc1 254622398 AYLUWNIWBHPNHW-UHFFFAOYSA-N 518.393 3.266 50 10 KGGE CC[C@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)c1ccc(B(O)O)cc1 2283970235 LPPWOEJPOZQFAL-RWYJCYHVSA-N 500.404 3.497 50 10 KGGE COC[C@@](CCCNC(=O)OC(C)(C)C)(NCCSSCCNC(=O)OC(C)(C)C)C(=O)O 2350355880 JSSZIVLHZMFTKA-OAQYLSRUSA-N 511.707 3.257 50 10 KGGE CCOc1ccc(NC(=O)CCC(=O)NNC(=S)NC(=O)COc2ccc(CC)cc2Br)cc1 100086903 OWQQPHKAKLGMPB-UHFFFAOYSA-N 551.463 3.230 50 10 KGGE CCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cc(Br)ccc2OC(C)C)cc1 100210972 SEYJHLASYFHBGD-UHFFFAOYSA-N 538.420 3.128 50 10 KGGE C[C@@H]1CC[C@@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)NCCc3ccc(O)c(O)c3)O[C@@H]3O[C@@]4(C)CC[C@H]1[C@]32OO4 253624526 LBQUZEGPLOWJBH-TXEJNYMISA-N 519.591 3.288 50 10 KGGE O=C(CN(c1ccccn1)S(=O)(=O)c1ccccc1)NN=Cc1ccc(OCC(=O)NC2CCCCC2)cc1 1083870342 VYMSIKNYYHEMNL-UHFFFAOYSA-N 549.653 3.255 50 10 KGGE C/C=C(\C)C(=O)O[C@@H]1CC[C@](O)(CCl)[C@@]2(COC(C)=O)[C@@H]1[C@@](C)(C[C@@H](O)C1=CC(=O)OC1)[C@@H](C)C[C@H]2OC(C)=O 1616184180 CWWDVANTGWQWKM-HBGYGAFLSA-N 585.090 3.006 50 10 KGGE COc1ccc(OCC(=O)NC(=S)NNC(=O)COc2ccc3ccccc3c2Br)cc1 13978808 FGXUZNBJXTWPBV-UHFFFAOYSA-N 518.389 3.091 50 10 KGGE COc1cc(C)ccc1OCC(=O)NNC(=O)COc1ccc(Br)cc1Br 100461027 FLUGPDOCQDYOSW-UHFFFAOYSA-N 502.159 3.134 50 10 KGGE Nn1c(CCc2ccccc2)nnc1SCC(=O)N/N=C/c1cc(Br)cc(Br)c1O 104768526 ZIPSHFJLMIQIOS-AUEPDCJTSA-N 554.268 3.250 50 10 KGGE O=C(NN=Cc1ccc(Cl)cc1Cl)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 1083900024 ZNWUHJBDAYAOQH-QHCPKHFHSA-N 581.503 3.208 50 10 KGGE CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(B(O)O)cc1OC 2283966364 UUMHHKKYLYYYNB-QLXKLKPCSA-N 502.376 3.267 50 10 KGGE COC(=O)COc1cc(Br)c(C=C(C#N)C(=O)N2CCN(c3ccccc3)CC2)cc1OC 2313566945 FCAWDWLECGQGAX-UHFFFAOYSA-N 514.376 3.265 50 10 KGGE O=C(N/N=C/c1ccc(Cl)cc1)C1=NO[C@@H]2COC3(CCN(c4ccc([N+](=O)[O-])cc4)CC3)OC[C@H]12 13470675 USHWITWEJNKPFU-AJPBFUSVSA-N 513.938 3.113 50 10 KGGE CCOc1ccc([C@H](O)CCC(=O)NN=Cc2ccc(OCC(=O)O)c(I)c2)cc1 1084381795 VSCUTLNIWUVLEQ-GOSISDBHSA-N 526.327 3.117 50 10 KGGE CSCC[C@H](NC(=O)CCS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)Nc1ccc(SC#N)cc1 1866808493 VDUSYMSKOFNIKF-NRFANRHFSA-N 534.685 3.259 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCC[C@@H]2CC[C@@H](Br)C[C@@H]21 2167024988 XAOLIIYOWGXXNI-FJFUSWKQSA-N 501.418 3.369 50 10 KGGE CC[C@H](C)[C@@H](C(=O)Oc1ccc(C=C(C#N)C(=O)N2CCOCC2)cc1OC)N1C(=O)c2ccccc2C1=O 2314795845 WOCCWBMEHLRTNU-BVZFJXPGSA-N 531.565 3.077 50 10 KGGE Cc1cc(Br)cc(Br)c1OCC(=O)NNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 100055240 SGNLAOSVEAGZEH-UHFFFAOYSA-N 532.101 3.176 50 10 KGGE COc1ccc(C=NNC(=O)c2cccc(C)c2NS(=O)(=O)c2cccs2)c(O[C@H](C)C(=O)O)c1 1081159502 CGLHAAGROZVFTD-OAHLLOKOSA-N 517.585 3.482 50 10 KGGE COCCOc1ccc(C(=O)NC(=S)NNC(=O)[C@H](C)Oc2ccc(C)c(C)c2)cc1Br 10154369 RNFIKNHSPQBDMN-HNNXBMFYSA-N 524.437 3.194 50 10 KGGE COC(=O)c1ccc(C(=O)NC(=S)NNC(=O)COc2ccc3ccccc3c2Br)cc1 10455725 PHDFICNUFCCYBQ-UHFFFAOYSA-N 516.373 3.103 50 10 KGGE O=C(COc1cccc2ccccc12)NC(=S)NNC(=O)c1ccccc1I 12573934 GZWYLYQLUJWXIK-UHFFFAOYSA-N 505.337 3.159 50 10 KGGE COc1ccc(N2CCN(c3nc4ccccn4c(=O)c3/C=C(/C#N)C(=O)NCc3ccccc3)CC2)cc1 33551513 MTAIHYCCXWLEHG-NMWGTECJSA-N 520.593 3.253 50 10 KGGE CCOc1cc(/C=N\NC(=O)CC[C@@H](O)c2ccccc2)cc(I)c1OCC(=O)OC 100225605 UWRAJIQDVVUSQL-WTZXFZKGSA-N 540.354 3.206 50 10 KGGE CNC(=O)c1c(I)c(C(=O)Cl)c(I)c(N(C)C(C)=O)c1I 150370400 VPHUZLLEWSPPPW-UHFFFAOYSA-N 646.388 3.222 50 10 KGGE Nn1c(CCc2ccccc2)nnc1SCCCC(=O)NN=Cc1cc(Br)ccc1O 1083978076 SUQCSJCAJVOWQD-UHFFFAOYSA-N 503.426 3.268 50 10 KGGE Cc1occc1C(=O)N/N=C/[C@]12CC[C@@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O 118920633 RTMPFFLJATUAAV-KLTLESTMSA-N 526.630 3.017 50 10 KGGE biogenic O=C(Cc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])s1)NN=Cc1ccc(Br)cc1 1084068484 LURJHRWDODKVRE-UHFFFAOYSA-N 534.308 3.062 50 10 KGGE Cc1ccc2c(c1)C(=NNC(=O)CCC(=O)NN=C1C(=O)N(CC(C)C)c3ccc(C)cc31)C(=O)N2CC(C)C 1772720493 NBXOKWMUNNDXMU-UHFFFAOYSA-N 544.656 3.430 50 10 KGGE CCOC(=O)C1=c2s/c(=C/c3ccccc3I)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccccc1I 8448486 OTDQHKCCDZGGCS-MVDPLZLPSA-N 681.293 3.110 50 10 KGGE CCc1ccc(OCC(=O)NNC(=O)c2ccccc2I)c(Br)c1 13977617 QAOSIRKYSDFAAK-UHFFFAOYSA-N 503.134 3.456 50 10 KGGE N[C@H](CCC(=O)N[C@H](CSSC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)Nc1ccc2ccccc2c1)C(=O)Nc1ccc2ccccc2c1)C(=O)O 255970716 DZBNLMYXPGRVSQ-CSBHBGLHSA-N 748.884 3.305 50 10 KGGE O=C(COc1ccc(C=NNC(=O)C(=O)Nc2ccc(Br)cc2)cc1)NC1CCCCC1 1084510250 QBTADDDFKSPWNJ-UHFFFAOYSA-N 501.381 3.366 50 10 KGGE Cc1nnc2sc(CCC(=O)N[C@H](Cc3ccc(O)cc3)C(=O)Nc3ccc(SC#N)cc3)nn12 1867042310 QCMDVIOOABCIDO-LJQANCHMSA-N 507.601 3.072 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/NC(=O)CCc3ccccc3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 253530930 IRXHUJRVDQRQOD-PQBJSEMQSA-N 550.696 3.434 50 10 KGGE biogenic CCOc1cc(C=NNC(=O)CNC(=O)c2ccc(OC)c(OC)c2)ccc1OC(=O)c1ccccc1 254841759 VCIVVFHSAUJXBT-UHFFFAOYSA-N 505.527 3.202 50 10 KGGE C[C@@H](NC(=O)C[C@@H](c1cccc(Br)c1)c1nn[nH]n1)C(=O)Nc1ccc(SC#N)cc1 1867247705 SINTZZHOSYBPKV-PXAZEXFGSA-N 500.382 3.201 50 10 KGGE CC[C@H](Br)C(=O)Nc1c(I)nc(C)nc1I 1984093564 OUGVPCOCYRSZBA-YFKPBYRVSA-N 509.911 3.106 50 10 KGGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCC2(CC[C@H](Br)C2)CC1 2287947416 QNNWIEIKPFABSR-MGPUTAFESA-N 501.418 3.370 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCN[C@@]1(C(=O)O)[C@H](NC(=O)OC(C)(C)C)COC1(C)C 2349648606 AFQLIHFGUWJMPE-SPLOXXLWSA-N 509.691 3.008 50 10 KGGE CCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N(C)C)cc2)C1=O 101332447 FQGOEHKOUMSOEJ-HZHRSRAPSA-N 515.595 3.402 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=NNC(=O)Cc3ccc(F)cc3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 254739772 ZVUGNPRMQLKNSZ-RTTYPTNHSA-N 554.659 3.183 50 10 KGGE CS(=O)(=O)N(CC(=O)NN=Cc1ccc(OCC(=O)N2CCCCC2)cc1)c1ccc2c3c(cccc13)CC2 1084424448 VDFCONBTPDWSDJ-UHFFFAOYSA-N 548.665 3.246 50 10 KGGE CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(Cl)c(B(O)O)n1 2269552238 WLLQDPSZMJJHBY-QFIPXVFZSA-N 507.783 3.307 50 10 KGGE CCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C(C)C)cc2)cc1Br 14771039 PMYVPKWODIXXEU-UHFFFAOYSA-N 507.410 3.392 50 10 KGGE COC(=O)c1cccc(C(=O)NC(=S)NNC(=O)COc2c(C)cc(Br)cc2Br)c1 100278260 CQHGSDXAMGWMCZ-UHFFFAOYSA-N 559.236 3.021 50 10 KGGE CCOc1ccc(N([C@H](C)C(=O)NN=Cc2ccc(OCC(=O)Nc3ccccc3OC)cc2)S(C)(=O)=O)cc1 252590129 APGKUWDWKWHFTB-HXUWFJFHSA-N 568.652 3.416 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/NC(=O)c3ccccc3[N+](=O)[O-])[C@]1(O)CC[C@H]2C1=CC(=O)OC1 253530907 CPYGLZSHOFZGRI-SCYZMUBJSA-N 567.639 3.023 50 10 KGGE biogenic COc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CNc2ccccc2)cc1COc1ccc([N+](=O)[O-])c(C)c1 254741069 FSQJIRTXSLUNJS-UHFFFAOYSA-N 598.580 3.413 50 10 KGGE O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NN=Cc1cc([N+](=O)[O-])ccc1N1CCOCC1 1084377136 NUFKSAKJEBQEQK-UHFFFAOYSA-N 558.016 3.430 50 10 KGGE CCOC(=O)c1ccc(NC(=O)C(=O)NN=Cc2ccc(OCC(=O)N[C@H](C)c3ccccc3)cc2)cc1 1084625386 WIOIWGCOFRWMAN-LJQANCHMSA-N 516.554 3.208 50 10 KGGE CCc1ccc(OCC(=O)NCc2ccc(S(=O)(=O)NC(=O)Oc3ccc([N+](=O)[O-])cc3F)cc2)cc1 1858957175 LPFIHQKISMRKRX-UHFFFAOYSA-N 531.518 3.469 50 10 KGGE COc1ccc(C(=O)NNC(=S)NC(=O)c2cc(Br)ccc2OC)cc1I 100228281 UDAJWRYHTKHETI-UHFFFAOYSA-N 564.199 3.020 50 10 KGGE Cc1ccc(O[C@@H](C)C(=O)NNC(=O)C2CCC(C(=O)NNC(=O)[C@@H](C)Oc3ccc(C)c(C)c3)CC2)cc1C 100273064 YOLNCFHGDAOWKA-KFGJODCASA-N 552.672 3.256 50 10 KGGE Cc1cc([N+](=O)[O-])cc2c1N(C)C(=O)/C2=N\NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 103315485 MZXWRQAYGIPDMW-VGKVCUDSSA-N 528.481 3.079 50 10 KGGE O=C(O)[C@H](CCCCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O 253495902 VDVFUGCEVPMQPA-LKSMTRCDSA-N 758.096 3.166 50 10 KGGE C/C(=N\NC(=O)[C@H](NC(=O)c1ccccc1)C1=NNC(=O)[C@@H]2CCCC[C@@H]12)c1cccc(Br)c1 257351931 HZGIBIFIAWTURJ-YGBHFZMDSA-N 524.419 3.380 50 10 KGGE CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)NN=Cc2ccc(OCC)c(OCC)c2)c(OC)c1 1084637337 TWRIEIPZVOTLHW-SANMLTNESA-N 554.600 3.213 50 10 KGGE Cc1c(C(=O)NNC(=O)COc2ccccc2)oc2c1C(=NNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)CCC2 1772749094 WPCIVHSVPIFKTE-UHFFFAOYSA-N 539.932 3.460 50 10 KGGE O=C(NS(=O)(=O)c1ccc(CNC(=O)c2cncc(Br)c2)cc1)Oc1ccc([N+](=O)[O-])cc1 1858959773 UZRIGXQTVSMDLT-UHFFFAOYSA-N 535.332 3.160 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCCS(=O)(=O)N1C[C@@H](CBr)[C@H](C(F)(F)F)C1 2163287343 CZSGLGPLLGFDGL-CZUORRHYSA-N 511.360 3.288 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCC2(CC[C@@H](Br)C2)CC1 2287947417 QNNWIEIKPFABSR-QRWLVFNGSA-N 501.418 3.370 50 10 KGGE COc1ccc(N2CCN(c3nc4c(C)cccn4c(=O)c3C=C(C#N)C(=O)NCc3ccco3)CC2)cc1 2296546205 UJQVHPXXMOCEKU-UHFFFAOYSA-N 524.581 3.155 50 10 KGGE Cc1cc(Cl)ccc1OCC(=O)NNC(=O)c1ccc(C(=O)NNC(=O)COc2ccc(Cl)cc2C)cc1 100049260 UBKOCQAPXZCRGJ-UHFFFAOYSA-N 559.406 3.290 50 10 KGGE COc1ccc(Br)cc1C=NNC(=O)CN(c1ccccc1Br)S(C)(=O)=O 725445611 NNYNXPJEQAACTH-UHFFFAOYSA-N 519.215 3.137 50 10 KGGE Cc1ccc(NC(=O)COc2ccc(C=NNC(=O)[C@H]3CN(S(=O)(=O)c4ccccc4)CCN3S(=O)(=O)c3ccccc3)cc2)cc1 1084089203 CPXMACDGZFCLFW-WJOKGBTCSA-N 675.789 3.227 50 10 KGGE O=C(COc1ccc(C=NNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccccc2)cc1)NCc1ccco1 1084286930 YUELPBWVPZROHW-UHFFFAOYSA-N 574.659 3.359 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NC[C@@H]1CC12CCC(Br)CC2 2164497957 RFCANSRGBMMVAT-HCBDGNLQSA-N 501.418 3.274 50 10 KGGE COCCNC(=O)C(C#N)=Cc1ccc(OC(=O)CCCCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(OC)c1 2314738056 HJEOGUMGAZFJDS-UHFFFAOYSA-N 564.551 3.035 50 10 KGGE CC1=C(C#N)C(=O)N(C[C@@H]2CCCO2)C(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1 214321377 RFNJDAQWNGHQMA-ZABXAGCJSA-N 613.696 3.331 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/NC(=O)c3cc(I)ccc3O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 253530940 JSIFUSBSWAZLLJ-DXWHHXFESA-N 664.537 3.425 50 10 KGGE biogenic O=C(COc1ccc(C=NNC(=O)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)NC[C@H]1CCCO1 725385502 BZADLOKHFQXEIV-QGZVFWFLSA-N 526.899 3.122 50 10 KGGE Cc1cccc(C(=O)Nc2nnc(CC(=O)NN=Cc3cc4c(cc3Br)OCO4)s2)c1 1083914266 TWUPIRFGPQUGEH-UHFFFAOYSA-N 502.350 3.283 50 10 KGGE CC(=O)Nc1ccn([C@@H]2O[C@@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]3[C@]2(O)C#N)c(=O)n1 215117744 MCNAZJHKAHDDDB-NQRVTCLYSA-N 552.777 3.310 50 10 KGGE O=C(NS(=O)(=O)c1ccc(CNC(=O)c2cc3ccccc3oc2=O)cc1)Oc1ccc([N+](=O)[O-])cc1 1858959457 UMXWRZNKUHRGCE-UHFFFAOYSA-N 523.479 3.109 50 10 KGGE Cc1c(C(=O)NNC(=O)c2cccc(Cl)c2)oc2c1/C(=N/NS(=O)(=O)c1ccc(F)cc1)CCC2 40826195 WIACSCXIGCVTDP-NLRVBDNBSA-N 518.954 3.474 50 10 KGGE O=C(CCC(=O)Nc1ccccc1)NN=Cc1ccc(C=NNC(=O)CCC(=O)Nc2ccccc2)cc1 252460701 HNLQCENVVQRLEE-UHFFFAOYSA-N 512.570 3.425 50 10 KGGE C[C@H](NC(=O)C[C@@H](c1cccc(Br)c1)c1nn[nH]n1)C(=O)Nc1ccc(SC#N)cc1 1867247706 SINTZZHOSYBPKV-SJCJKPOMSA-N 500.382 3.201 50 10 KGGE NNC(=O)[C@H]1CC[C@H](COc2c(I)cc(I)cc2I)C1 2181784559 SMSWSKCRCRTNNH-YUMQZZPRSA-N 611.987 3.285 50 10 KGGE NNC(=O)[C@H]1C[C@@H]1CCCOc1c(I)cc(I)cc1I 2362625082 NLSXGFAMHCKJDY-CBAPKCEASA-N 611.987 3.285 50 10 KGGE COc1cccc(C(=O)N/N=C2\CCCc3oc(C(=O)NNC(=O)c4ccc([N+](=O)[O-])cc4)c(C)c32)c1 101613049 IJFCKERCRWXIDA-LGUFXXKBSA-N 505.487 3.050 50 10 KGGE COc1cc([C@@H]2C(C#N)=C(N)Oc3c2c(C)nn3Cc2ccccc2)ccc1OCCN1CCOCC1 1865687360 PMQDBSBHVZPZBE-AREMUKBSSA-N 501.587 3.178 50 10 KGGE Cc1nc(I)c(NC(=O)C[C@H](C)Br)c(I)n1 1901551081 OHSJXFBXCAKQNS-BYPYZUCNSA-N 509.911 3.106 50 10 KGGE CC[C@@](C)(NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccc(SC#N)cc1 1866909219 PDLOTAISLYTDLH-WNCULLNHSA-N 555.726 3.106 50 10 KGGE CC[C@@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1ccc(B(O)O)c(C)c1 2289467815 ZBWLOHBTWXDANF-DNOBIOAJSA-N 500.404 3.244 50 10 KGGE CCc1ccc(OCC(=O)NNC(=S)NC(=O)COc2ccccc2Cl)c(Br)c1 13979180 XOOFMBRXFSVUNQ-UHFFFAOYSA-N 500.802 3.145 50 10 KGGE COc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(Br)c(C)c2)cc1I 100078841 TUCRYTJKVUYXGP-UHFFFAOYSA-N 578.226 3.085 50 10 KGGE COc1cc(C(=O)NC(=S)NNC(=O)COc2ccc3ccccc3c2Br)cc(OC)c1OC 100079697 PPUCYIWEGBGQCR-UHFFFAOYSA-N 548.415 3.343 50 10 KGGE CCOc1cc(/C=C(/C#N)C(=O)NCc2ccco2)ccc1OC(=O)CCN1C(=O)c2ccccc2C1=O 206741313 VRJMEAYXHWCAOU-RGEXLXHISA-N 513.506 3.493 50 10 KGGE COc1ccc(CC(=O)NC(=S)NNC(=O)COc2ccc(C(C)(C)C)cc2Br)cc1 12403537 AZSUCQLRKSURPK-UHFFFAOYSA-N 508.438 3.399 50 10 KGGE COCCNC(=O)C(=O)NN=Cc1ccc(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)o1 725384697 JADOXBAUJRJNOQ-UHFFFAOYSA-N 567.451 3.190 50 10 KGGE O=C(COc1ccc(C=NNC(=O)C(=O)Nc2ccccc2Br)cc1)NCCc1ccccc1 1084543495 AEHBWTQKWQXGLP-UHFFFAOYSA-N 523.387 3.276 50 10 KGGE CSCC[C@H](NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccc(SC#N)cc1 1866909406 QLJAIZRSUDZGBO-ZCYQVOJMSA-N 587.793 3.059 50 10 KGGE CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1ccc(B(O)O)cc1F 2285166941 WACLSRYODAMWEZ-AREMUKBSSA-N 504.367 3.075 50 10 KGGE Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NN=C[C@]34CC[C@H](O)C[C@]3(O)CC[C@@H]3[C@@H]4CC[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@@]34O)C2)cc1 2297642506 KLYYCWJVKBHYCS-QNYIIPOOSA-N 683.868 3.211 50 10 KGGE Nn1c(SCC(=O)N/N=C/c2ccccc2OCc2ccccc2)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 104768821 MZMBJLGODRDIEH-LGJNPRDNSA-N 548.541 3.297 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=NNC(=O)c3[nH]cnc3C(=O)Nc3ccccc3)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 254612855 ZOZQNWWRCFJXPR-AVYJADQVSA-N 631.730 3.091 50 10 KGGE COc1ccc(NC(=O)[C@H](CC(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)c(B(O)O)c1 2285031359 OTDORCLQOYPYNT-SANMLTNESA-N 502.376 3.267 50 10 KGGE CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](C)c1ccc(B(O)O)cc1 2285035688 JXVSGGCKSGWEST-XHCCPWGMSA-N 500.404 3.497 50 10 KGGE CCC(=O)NC(=O)C(C#N)=CNc1ccc(-c2ccc(NC=C(C#N)C(=O)NC(=O)CC)cc2OC)c(OC)c1 2297454776 NIMTYVYVIXSOPC-UHFFFAOYSA-N 544.568 3.115 50 10 KGGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCC[C@@]2(CBr)CCC[C@@H]12 2354722579 WRVYNMMXOZGIRO-DUXKGJEZSA-N 501.418 3.370 50 10 KGGE COc1c(I)cc(I)cc1C=NNC(=O)c1ccc(C)nc1 4017795 OWCADPZVBJKZHU-UHFFFAOYSA-N 521.096 3.372 50 10 KGGE CCCOc1ccccc1C(=O)NC(=S)NNC(=O)c1ccc(OC)c(I)c1 14037087 ROLRXQSBHLJZOB-UHFFFAOYSA-N 513.357 3.038 50 10 KGGE Nc1c(NNC(=O)COc2ccccc2)ncnc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 40729968 NWGLHAQLPWLXEP-UHFFFAOYSA-N 509.614 3.493 50 10 KGGE Nn1c(SCCCC(=O)N/N=C/c2ccc(Cl)cc2)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 58989443 MEOQUXVVIIGAML-SSDVNMTOSA-N 504.916 3.151 50 10 KGGE COc1cc(C(=O)NC(=S)NNC(=O)COc2c(C)cc(Br)cc2Br)cc(OC)c1OC 100079725 UJFRCQJFSLHXSH-UHFFFAOYSA-N 591.278 3.260 50 10 KGGE Cc1cccn2c(=O)c(/C=C(/C#N)C(=O)N[C@H]3CCS(=O)(=O)C3)c(Oc3ccc(C(C)(C)C)cc3)nc12 102848881 ABTPVSFLQYDKIJ-BXWQOUMASA-N 520.611 3.303 50 10 KGGE COc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2ccc3c(c2)OCO3)c2cc(C)cc(C)c2)cc1OC 254516327 DHCCYZHJKAGUGS-UHFFFAOYSA-N 525.583 3.395 50 10 KGGE Cc1cc(C=NNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c(C)n1-c1ccccc1 1083942752 AUOYHDIZLCUVQR-GDLZYMKVSA-N 605.742 3.308 50 10 KGGE C[C@@H](CCCCCI)NS(=O)(=O)CCCCN1C(=O)c2ccccc2C1=O 2006098591 VBWFBTSCPFXEAC-HNNXBMFYSA-N 506.406 3.366 50 10 KGGE O=C(COc1ccc2ccccc2c1Br)NNC(=S)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 100077706 PYLUWZXHGUSKRC-UHFFFAOYSA-N 548.331 3.133 50 10 KGGE O=C(Cc1ccc(F)cc1)NCCc1ccc(S(=O)(=O)NC(=O)Oc2ccc([N+](=O)[O-])cc2F)cc1 1859005469 QVVOOQCJKZDHOV-UHFFFAOYSA-N 519.482 3.252 50 10 KGGE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N(c1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)[C@@H](CCCNC(N)=O)C(N)=O 1911599475 PJCUTAUEMJZDQD-ZEQRLZLVSA-N 644.682 3.495 50 10 KGGE Cc1cc(CNC(=O)[C@@H](CC(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)sc1B(O)O 2269557370 FQKLXVBNKISSSJ-XMMPIXPASA-N 506.433 3.306 50 10 KGGE O=C(COc1ccccc1)NNc1ncnc(Nc2ccc(I)cc2)c1[N+](=O)[O-] 40649294 PXNQLDUZUSUROD-UHFFFAOYSA-N 506.260 3.255 50 10 KGGE Cc1cc(OCC(=O)NNC(=S)NC(=O)CCC(=O)OCCCc2ccccc2)ccc1Br 100113040 UDEGNYBJIJPGQI-UHFFFAOYSA-N 536.448 3.114 50 10 KGGE C[C@@H](Oc1ccccc1[N+](=O)[O-])C(=O)NNC(=O)COc1ccc(Br)cc1Br 100148150 FYUFYAKYXRYWTF-SNVBAGLBSA-N 517.130 3.114 50 10 KGGE CC1=NN(c2ccccc2)C(=O)/C1=C/NNC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 101018634 LRVMIIFNKQFGQJ-NVNGFOFISA-N 510.510 3.293 50 10 KGGE CC[C@H](C)[C@H](CI)NS(=O)(=O)CCCCCN1C(=O)c2ccccc2C1=O 2023039731 SPYQBNPCCPPOBR-YOEHRIQHSA-N 506.406 3.222 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CC[C@@H]2[C@@H](Br)CCC[C@H]2C1 2233856548 YEIHPUDKJXWAPC-YYJDGNJWSA-N 501.418 3.226 50 10 KGGE Cc1ccc(C)c(NC(=O)CCC(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2C)c1 13976305 HVARPSMIPCYWCR-UHFFFAOYSA-N 521.437 3.194 50 10 KGGE O=C(c1ccc(Br)cc1I)N1C[C@H](Br)[C@H]2COC[C@@H]21 2142285424 PGVZPPBROLMOIH-SCVCMEIPSA-N 500.956 3.288 50 10 KGGE CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1cccc(B(O)O)c1 2285035279 FYLVKKSGNHQYBD-HHHXNRCGSA-N 500.404 3.278 50 10 KGGE CN(C)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2C=C(C#N)C(=O)NCCCn2ccnc2)c1 2296547671 YUWXXQNCCFMQDR-UHFFFAOYSA-N 529.626 3.100 50 10 KGGE CCOC(=O)COc1c(I)cc(C=C(C#N)C(=O)N2CCN(c3ccccc3)CC2)cc1OC 2313568422 VYMUUEHEHGFNFM-UHFFFAOYSA-N 575.403 3.497 50 10 KGGE N#CSc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)cc2)cc1 1866642933 BVNJTPZPNYHKRA-JWQCQUIFSA-N 583.713 3.200 50 10 KGGE Cc1cc(Br)cc(Br)c1OCC(=O)NNC(=S)NC(=O)Cc1ccccc1 12571289 FZYGVIIKZWPMAG-UHFFFAOYSA-N 515.227 3.163 50 10 KGGE O=C(COc1ccc(Br)cc1)NNC(=S)NC(=O)CCCC(=O)OCCCc1ccccc1 100132834 FVEFJZSRTUUNAO-UHFFFAOYSA-N 536.448 3.196 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/NC(=O)c3ccccc3[N+](=O)[O-])[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 253530905 CPYGLZSHOFZGRI-JQRFBIFWSA-N 567.639 3.023 50 10 KGGE biogenic C=CCOc1c(Br)cc(C=NNC(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)cc1OC 1084417688 SXVZLRZEPNFZGZ-UHFFFAOYSA-N 514.373 3.078 50 10 KGGE O=C(NNc1ccccn1)[C@@H]1CCCN(C(=O)[C@@H]2CC(=O)N(c3cccc(OCc4ccccc4)c3)C2)C1 1872961119 JBKKSUPBPPLERG-DHIUTWEWSA-N 513.598 3.395 50 10 KGGE CC1(C)[C@H](CBr)OCCN1S(=O)(=O)CCCCCCN1C(=O)c2ccccc2C1=O 2364202512 SWQRCXLNRLYHEZ-SFHVURJKSA-N 501.443 3.047 50 10 KGGE Cc1cc(Br)ccc1OCC(=O)NNC(=S)NC(=O)c1ccccc1Br 12500939 RJZQCUJSDQCWBL-UHFFFAOYSA-N 501.200 3.235 50 10 KGGE C/C(=N\NC(=O)CCCSc1nnc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1N)c1ccc(F)cc1 58991138 HUUXUSNELZFYHQ-FSJBWODESA-N 502.488 3.027 50 10 KGGE COc1ccc(C(C)=NNC(=O)CSc2nnc(-c3ccccc3Br)n2N)c(OC)c1 1084632366 PPUGGHSABHDMAK-UHFFFAOYSA-N 505.398 3.071 50 10 KGGE COc1cccc(NC(=O)COc2ccc(C=NNC(=O)C(=O)N[C@H](C)c3ccccc3)cc2OC)c1 254744097 OZIAZWIDAOISDO-GOSISDBHSA-N 504.543 3.049 50 10 KGGE Cc1c(C(=O)NNC(=O)COc2ccccc2)oc2c1C(=NNC(=O)c1cncc(Br)c1)CCC2 1772747813 RNOUUQOPAFEMAT-UHFFFAOYSA-N 540.374 3.056 50 10 KGGE COc1ccc(Cl)cc1NC(=O)C(C#N)=CNc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 2318455451 UHGPXEXZLKNPBM-UHFFFAOYSA-N 511.387 3.481 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCC[C@H](Br)[C@H]1C(F)(F)F 2370251466 BMHZSTNDTCHUMP-ZQIUZPCESA-N 515.323 3.131 50 10 KGGE O=C(CSc1nnc(N/N=C/c2cc(Br)c(O)c(Br)c2)[nH]1)NNC(=O)c1ccc(F)cc1 104461420 SDCIFDZQXWTXGG-QPJQQBGISA-N 587.229 3.174 50 10 KGGE Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/NC(=O)CNc1ccc(I)cc1 253562374 DESJTTGCIOMHAG-ZMOGYAJESA-N 502.360 3.414 50 10 KGGE CC(=NNC(=O)CSc1nnc(SCC(=O)NN=C(C)c2ccccc2O)s1)c1ccccc1O 254307260 FGYSPZLBKOZETA-UHFFFAOYSA-N 530.657 3.214 50 10 KGGE COc1cc(C(C)=NNC(=O)c2c(CN3CCCCC3)nnn2-c2nonc2N)ccc1OCc1ccc(C)cc1 254510705 HMRKITPKDNNVBR-UHFFFAOYSA-N 559.631 3.268 50 10 KGGE CC(/C=C\c1ccc(N(C)C)cc1)=NNC(=O)c1nnn(-c2nonc2N)c1CSc1ccccc1 254835401 DXCDENOQDOMOBZ-PHWZFDFGSA-N 503.592 3.410 50 10 KGGE COc1cc(C=NNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC 725393698 UFEAPNSUISAMLQ-UHFFFAOYSA-N 525.627 3.405 50 10 KGGE COc1cc(C(=O)NCC(=O)N/N=C/c2cc(Br)cc(Br)c2OC)cc(OC)c1OC 1952579 XAUZNRRSOGBYTH-PGGKNCGUSA-N 559.211 3.126 50 10 KGGE CN(C)P(F)(F)(N(C)C)N1CCOCCOCCN(P(F)(F)(N(C)C)N(C)C)CCOCCOCC1 95704352 ZNZLSRUXRJSWPX-UHFFFAOYSA-N 574.582 3.051 50 10 KGGE COCCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1c(C)cc(Br)cc1Br 100199664 PRDHUVGFTHHNMP-UHFFFAOYSA-N 575.279 3.260 50 10 KGGE CSc1nsc(SCC(=O)NNC(=O)c2ccc3cc(C(=O)NNC(=O)CSc4nc(SC)ns4)ccc3c2)n1 150429774 VSDQJVJGBFHUDB-UHFFFAOYSA-N 652.856 3.093 50 10 KGGE COCCN1C(=O)C(C#N)=C(C)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N(C)C)cc2)C1=O 214283781 PBLFDVKTTXAUKG-JLPGSUDCSA-N 545.621 3.028 50 10 KGGE CC[C@@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1cc(C)c(B(O)O)s1 2268653105 YIAKTFBBBHVFMU-GYCJOSAFSA-N 506.433 3.306 50 10 KGGE COc1cc([C@@H]2[C@@H]3CN(C(=O)OCc4ccccc4)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc2c1OCO2 27831609 NEVQIXZWCJANKD-ZJSXRUAMSA-N 509.522 3.486 50 10 KGGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N[C@H](CCBr)COCc1ccccc1 1902792816 OMGNLWUNTKGNCA-WZONZLPQSA-N 541.439 3.301 50 10 KGGE CCCOC(=O)CCC(=O)NC(=S)NNC(=O)COc1ccc2cc(Br)ccc2c1Br 100111915 JCKYSNDASUGDMV-UHFFFAOYSA-N 575.279 3.499 50 10 KGGE CCOC(=O)COc1c(I)cc(/C=N\NC(=O)CC[C@@H](O)c2ccccc2)cc1OC 100219159 KLCSXJAJSDXOMX-WTZXFZKGSA-N 540.354 3.206 50 10 KGGE O=C(NN=Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)Nc1ccccc1C(=O)N1CCOCC1 254871350 AHDVFUOQUDYHJS-UHFFFAOYSA-N 522.565 3.101 50 10 KGGE C[S@](=O)C[C@H]([C@H](NCc1ccccc1)C(=O)O)N(NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C 381028925 YZLZHLPSDIAMAW-CPYONXFTSA-N 519.620 3.055 50 10 KGGE C=C(CC(C)=O)OO[C@H]1[C@H](CO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](OOC(=C)CC(C)=O)[C@@H]1OOC(=C)CC(C)=O 1082654988 AQUGQFSOLZHRLR-ZVBALQJFSA-N 925.843 3.227 50 10 KGGE CCOc1ccccc1C(=O)Nc1ccccc1C(=O)NN=Cc1cn(CC(N)=O)nc1-c1ccccc1 1083870608 CUWCOBXCGPDRHM-UHFFFAOYSA-N 510.554 3.450 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@H](Br)C[C@@H]2CCCC[C@H]21 2279528842 KAGPSKFGYFMJIS-WFIKIKRESA-N 501.418 3.369 50 10 KGGE CCOc1cc(C(=O)NNC(C)=C2C(=O)N(c3ccccc3)N=C2CC(=O)OC)cc(OCC)c1OCC 2313682965 OQOOEHHYOAKLHI-UHFFFAOYSA-N 524.574 3.357 50 10 KGGE C[C@H]1CN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3C=C(C#N)C(=O)N3CCOCC3)c2)C[C@H](C)O1 2314475686 AJPXYGNOMCSLHU-VXKWHMMOSA-N 561.664 3.103 50 10 KGGE CCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C3CC3)cc2)cc1Br 14771001 MRZVPRZHCWMGHX-UHFFFAOYSA-N 505.394 3.146 50 10 KGGE COc1ccc(C(=O)NNC(=S)NC(=O)COc2ccc(Br)c(C)c2)cc1I 100081863 VWFULILEKVYRPN-UHFFFAOYSA-N 578.226 3.085 50 10 KGGE NNC(=O)c1ccoc1COc1c(I)cc(I)cc1I 154801337 BVWLBPJEXLBSBA-UHFFFAOYSA-N 609.927 3.276 50 10 KGGE Cc1ccc(N(CC(=O)NN=Cc2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 254518013 QEPDHHCJRZLVCU-SANMLTNESA-N 582.654 3.154 50 10 KGGE CCN(CC)c1ccc(C=NNC(=O)c2nonc2C(=O)NN=Cc2ccc(N(CC)CC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] 1084434779 NXUFJMMNAPAPTI-UHFFFAOYSA-N 594.589 3.106 50 10 KGGE Cc1ccccc1C(=O)N/N=C/[C@]12CC[C@@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O 253530944 JTBXPVNOEVMCSX-MHEZNAOOSA-N 536.669 3.424 50 10 KGGE biogenic Cc1ccc(S(=O)(=O)NNc2ncnc(NNC(=O)c3ccc(Cl)cc3Cl)c2[N+](=O)[O-])cc1 40658788 STZDQRGAICMSLZ-UHFFFAOYSA-N 512.335 3.062 50 10 KGGE C[C@@H]1CCCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3/C=C(/C#N)C(=O)N[C@@H]3CCS(=O)(=O)C3)c2)C1 101014618 MDCMNYYFZCHANK-VJVXGRLZSA-N 593.731 3.170 50 10 KGGE CCOC(=O)[C@@H]1CCCN(c2nc3c(C)cccn3c(=O)c2/C=C(/C#N)S(=O)(=O)c2ccc(C)cc2)C1 102686873 YAQVERBIMMRPTL-AREJXAQWSA-N 520.611 3.429 50 10 KGGE CCOC(=O)COc1ccc(C=NNC(=O)CC[C@H](O)c2ccccc2)cc1I 1084629622 XYBYHGFARNLMLG-SFHVURJKSA-N 510.328 3.197 50 10 KGGE COc1cc(C(=O)Nc2c(Br)cc(Br)cc2C(=O)NN)cc(OC)c1OC 2295355990 CTLXXUFVXCQNME-UHFFFAOYSA-N 503.147 3.093 50 10 KGGE COc1ccc(C(=O)NC(=S)NNC(=O)CCC(=O)Nc2ccc(C)c(C)c2)cc1Br 12570473 MJQJRDWJBPREQB-UHFFFAOYSA-N 507.410 3.129 50 10 KGGE O=C(/C=C/c1ccc(F)cc1)NC(=S)NNC(=O)COc1ccc(Br)cc1Br 100083662 QEDIKMXISQAEKT-FPYGCLRLSA-N 531.201 3.465 50 10 KGGE O=C(CO)Nc1c(I)cc(I)c(CCl)c1I 196585095 OUBBFEHYTUYCAP-UHFFFAOYSA-N 577.325 3.170 50 10 KGGE COc1c(I)cc(I)cc1C=NNC(=O)[C@@H]1COc2ccccc2O1 252623553 OTYNFHYRIGXZES-HNNXBMFYSA-N 564.117 3.195 50 10 KGGE NNC(=O)c1ccc(COc2c(I)cc(Cl)cc2I)o1 380645378 XYDQGMHYQRFZPB-UHFFFAOYSA-N 518.476 3.325 50 10 KGGE Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)nc1O 503939000 YMSLYTIPSGCZRM-RTCJPFEHSA-N 589.860 3.466 50 10 KGGE CN(C)c1ccc(C=NNC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1Br 1084404880 PHXVAOWVZAVLFW-UHFFFAOYSA-N 532.258 3.194 50 10 KGGE CCOc1ccc(C=C(C#N)C(=O)Oc2ccc(C=C(C#N)C(=O)N3CCOCC3)cc2OC)cc1OC 2314793022 KKLSOAUHROXPTI-UHFFFAOYSA-N 517.538 3.381 50 10 KGGE O=C(NCC(F)(F)C(F)(F)CI)c1cc(I)ccc1O 2361679968 RWDMBVXBTZTIGQ-UHFFFAOYSA-N 516.998 3.432 50 10 KGGE COc1ccc(C(=O)NC(=S)NNC(=O)CCC(=O)Nc2cccc(Cl)c2C)cc1Br 100080138 ZMBGSOAPZTYHCC-UHFFFAOYSA-N 527.828 3.474 50 10 KGGE CC(=O)OC[C@H]1O[C@@H](N=P(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 169669355 ZSFLCDHJAUISKK-HXBJCGEWSA-N 607.596 3.247 50 10 KGGE Cc1nn(C)c(-n2c(C)nc(I)c2I)c1CBr 1941552274 JYEIGGAQCDTVBD-UHFFFAOYSA-N 520.938 3.327 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCNC(=O)C1(C(=O)O)CCN(C(=O)OC(C)(C)C)CC1 2125300042 XFYMRWPAHAMPOA-UHFFFAOYSA-N 507.675 3.111 50 10 KGGE CCc1cccc(OCC(=O)NCCc2ccc(S(=O)(=O)NC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)c1 1859004554 ATTBJMJEMBPCMN-UHFFFAOYSA-N 527.555 3.372 50 10 KGGE CN(C[C@@H](Br)COCc1ccccc1)S(=O)(=O)C[C@@](C)(F)CN1C(=O)c2ccccc2C1=O 1978675352 CBEBRGWJUBCKTI-JPYJTQIMSA-N 541.439 3.253 50 10 KGGE CCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCOCC3)cc2)C(C)=C(C#N)C1=O 2314617644 NFITZYHTQHNZLR-UHFFFAOYSA-N 557.632 3.172 50 10 KGGE O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1ccc(Cl)cc1Cl 6072800 SWVOTQDYIZFFFD-FSJBWODESA-N 534.263 3.213 50 10 KGGE O=C(CCC(=O)OCCc1ccccc1)NC(=S)NNC(=O)c1ccccc1OCc1ccccc1 14030912 ATMIRGCOJNJHJG-UHFFFAOYSA-N 505.596 3.467 50 10 KGGE COc1nc(/C=C/C(N)=C(C#N)C#N)ccc1OCc1c(Br)c(=O)n(-c2ccccc2)n1C 40435127 BNDIPNMKDXZUSW-CSKARUKUSA-N 507.348 3.194 50 10 KGGE O=C(NNc1ncnc(NNC(=O)c2ccc(Cl)cc2Cl)c1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1 40658112 HVTZICOCOSOHPY-UHFFFAOYSA-N 507.250 3.114 50 10 KGGE Cc1ccc(O[C@@H](C)C(=O)NNC(=O)c2ccc(C(=O)NNC(=O)[C@@H](C)Oc3ccc(C)c(C)c3)cc2)cc1C 100273049 VYZPMGZBALLLQJ-SZPZYZBQSA-N 546.624 3.377 50 10 KGGE COc1cc(/C=N/NC(=O)CSc2nc(-c3ccccc3)cs2)ccc1OCC(=O)N1CCOCC1 101726996 VJOIWYYEZOWDDK-VULFUBBASA-N 526.640 3.299 50 10 KGGE COC(=O)[C@H](CSSC[C@H](NC(=O)OCc1ccccc1)C(=O)OC)NC(=O)OCc1ccccc1 136413052 MRGDJUMXFPBVNM-PMACEKPBSA-N 536.628 3.304 50 10 KGGE O=C(c1ccc(Br)cc1I)N1C[C@H](Br)[C@@H]2COC[C@@H]21 2142285423 PGVZPPBROLMOIH-NHCYSSNCSA-N 500.956 3.288 50 10 KGGE O=C(COc1ccc2ccccc2c1)NC(=S)NNC(=O)c1ccccc1I 12502570 IWXKQLLIADTIOP-UHFFFAOYSA-N 505.337 3.159 50 10 KGGE COc1cc([C@H]2[C@@H]3CN(C(=O)OCc4ccccc4)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc2c1OCO2 27831618 NEVQIXZWCJANKD-QPPBQGQZSA-N 509.522 3.486 50 10 KGGE Nn1c(CCc2ccccc2)nnc1SCCCC(=O)N/N=C/c1cc(Br)ccc1O 58990154 SUQCSJCAJVOWQD-ZVHZXABRSA-N 503.426 3.268 50 10 KGGE Nc1c(NNC(=O)COc2ccc(Cl)cc2Cl)ncnc1NNC(=O)c1ccc(Br)cc1 101567730 RXSRZKCUIZJFCF-UHFFFAOYSA-N 541.193 3.407 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 254615485 DJOOWCWYOKNGNW-UHFFFAOYSA-N 543.598 3.075 50 10 KGGE CC(=O)O[C@H]1[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](n2cc(C)c(O)nc2=O)[C@@H]1F 616585912 KOBMMZZVZSYEQR-QJXQVQFTSA-N 540.664 3.001 50 10 KGGE O=S(=O)(Nc1c(I)ncnc1I)c1ccccc1CCl 2177527795 KGLNKUSVLHVVFO-UHFFFAOYSA-N 535.532 3.225 50 10 KGGE COc1cccc(C(=O)N/N=C/c2cc(I)c(O)c(I)c2)c1 105660082 XSSBTEAJYIELOS-QGMBQPNBSA-N 522.080 3.374 50 10 KGGE COCCCN1C(=O)C(C#N)=C(C)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N(C)C)c2)C1=O 214292466 MKRRCSJBXZRARC-UQQQWYQISA-N 559.648 3.418 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)S(=O)(=O)c2ccc(C)cc2)cc1 1084091340 ZDZVCVNKCYSUCE-UHFFFAOYSA-N 567.624 3.094 50 10 KGGE COCc1c(Br)c(C)n(CC(=O)NN=Cc2ccc(-c3ccccc3C(=O)O)o2)c(=O)c1C#N 1084342478 DLCBVTGJIJAWTJ-UHFFFAOYSA-N 527.331 3.046 50 10 KGGE CN(C)[C@H]1CN(C(=O)c2cc(I)ccc2Br)C[C@@H]1Br 2089917678 BRBGSBMZKZRJEI-RYUDHWBXSA-N 501.988 3.203 50 10 KGGE O=C(c1ccc(I)c(Br)c1)N1C[C@H](Br)[C@H]2COC[C@H]21 2102190363 RTJUPKMZFWKAJP-UBHAPETDSA-N 500.956 3.288 50 10 KGGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CC2(CCC2)CC[C@@H]1CBr 2164502561 QFQUCLQIFTVJQF-FOIQADDNSA-N 501.418 3.370 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=NNC(=O)c3[nH]cnc3C(=O)Nc3ccccc3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 2297642649 ZOZQNWWRCFJXPR-NOYYETBUSA-N 631.730 3.091 50 10 KGGE Cc1c(NC(=O)/C(C#N)=C\c2c(N3CCCCC3)nc3ccccn3c2=O)c(=O)n(-c2ccccc2)n1C 34380470 LPGZDUXYROKWBT-JZJYNLBNSA-N 509.570 3.028 50 10 KGGE COc1ccc(C(=O)NC(=S)NNC(=O)[C@H](C)Oc2ccc(C)c(C)c2)cc1I 100272466 FIKLYRIZFRZIFK-ZDUSSCGKSA-N 527.384 3.020 50 10 KGGE Cc1ccc(C=NNC(=O)CN(c2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccccc2)cc1 254815785 ZYYXIDRIXNTDTD-UHFFFAOYSA-N 517.611 3.138 50 10 KGGE C[C@@H](NC(=O)c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1ccc(SC#N)cc1 1866845049 VBTVVJGWAPHUIA-ZBFHGGJFSA-N 515.642 3.301 50 10 KGGE COc1ccc(C(=O)NNC(=S)NC(=O)COc2ccc(Cl)cc2Cl)cc1I 100078006 RTJYLGCLZQMAFB-UHFFFAOYSA-N 554.193 3.321 50 10 KGGE Nn1c(SCCCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)nnc1-c1ccc(Br)cc1 104767632 UJMQHIXHBOPMJB-SSDVNMTOSA-N 520.369 3.058 50 10 KGGE CCOc1cc(C=NNC(=O)Cn2c(C)cc(COC)c(C#N)c2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 254395732 UFAJJDGNFDCGCI-UHFFFAOYSA-N 533.541 3.211 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCCCS(=O)(=O)NCC(F)(F)C(F)(F)CI 2364204918 HRXAPMXOFWKLHU-UHFFFAOYSA-N 564.339 3.468 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccccc2[N+](=O)[O-])oc2c1C(=NNC(=O)c1cncc(Br)c1)CCC2 1772748363 WLQZDDLFJVUNSZ-UHFFFAOYSA-N 555.345 3.199 50 10 KGGE Cc1c(S)cc(CN2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)c(C)c1B(O)O 1887510693 UIXNCNDRZWIRLU-UHFFFAOYSA-N 502.445 3.339 50 10 KGGE COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1C=NNC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C 2328796727 BEUIZOLYOASFLX-HNNXBMFYSA-N 508.597 3.068 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCCCS(=O)(=O)N1CCC(OCCBr)CC1 2364194775 JMIQYBKLMQECEK-UHFFFAOYSA-N 501.443 3.049 50 10 KGGE CC(C)CC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2I)cc1 100087866 DRPXPFCSLXMQGA-UHFFFAOYSA-N 524.384 3.225 50 10 KGGE CCOc1ccc([C@@H](O)CCC(=O)NN=Cc2cc(OC)c(OCC(=O)O)cc2Br)cc1 725383759 NJGGMGVDLNHETJ-SFHVURJKSA-N 509.353 3.284 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccccc2Br)oc2c1C(=NNC(=O)c1ccccn1)CCC2 1772747355 OTMCPVCHXQTKBQ-UHFFFAOYSA-N 510.348 3.291 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccccc2F)oc2c1C(=NNC(=O)Cc1ccc([N+](=O)[O-])cc1)CCC2 1772747373 PAMICHNEXHDWKW-UHFFFAOYSA-N 507.478 3.109 50 10 KGGE O=C(N/N=C/c1ccc(O)cc1)c1ccc(S(=O)(=O)c2ccc(C(=O)N/N=C/c3ccc(O)cc3)cc2)cc1 103756217 YNCCOKYDIZUWQT-YAGSLNJISA-N 542.573 3.458 50 10 KGGE Cc1cccc(N(CC(=O)NN=Cc2ccc(OCC(=O)N[C@@H](C)c3ccccc3)cc2)S(C)(=O)=O)c1 1084051763 PAPAODOYZYSLCN-NRFANRHFSA-N 522.627 3.168 50 10 KGGE CCN(CC)c1ccc(C=NNC(=O)CSc2nnc(-c3ccccc3Br)n2N)c(O)c1 1084104292 JRDJZQXOYSZGTI-UHFFFAOYSA-N 518.441 3.216 50 10 KGGE C[C@@H]1CCCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3C=C(C#N)C(=O)N[C@@H]3CCS(=O)(=O)C3)c2)C1 2314479298 MDCMNYYFZCHANK-PXDATVDWSA-N 593.731 3.170 50 10 KGGE CCOc1c(Br)cc(/C=N/NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@H](C)C4)cc1OC 102011392 IZWWGCGBTYMIBO-ZCUUTASWSA-N 534.436 3.298 50 10 KGGE CCN(CC)c1ccc(/C=N/NC(=O)CCCSc2nnc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)c(O)c1 104769505 HCCJNPVQFDJXFE-AFUMVMLFSA-N 557.593 3.050 50 10 KGGE CCOC(=O)C1=NO[C@@H](Cc2c(C=NNC(=O)c3cc4cc(F)ccc4[nH]3)c(OC)c3c(c2OC)OCO3)C1 254837030 ZSOHTBNYCBXIQM-HNNXBMFYSA-N 540.504 3.067 50 10 KGGE CN(C)C[C@H](Br)CN(C)C(=O)c1cc(I)ccc1Br 690330735 CPKNMULBNNLAQY-VIFPVBQESA-N 504.004 3.451 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2ccccc2F)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 1084401271 QAFDPSLEXDPEAS-UHFFFAOYSA-N 501.536 3.197 50 10 KGGE O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NN=Cc1cccnc1 1084491680 LKFXMVXFQYWTDD-UHFFFAOYSA-N 501.406 3.228 50 10 KGGE CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1sc(C)cc1B(O)O 2268647915 SXTJLJOJHORUCF-LMKMVOKYSA-N 506.433 3.306 50 10 KGGE Cc1ccc(S(=O)(=O)N2CCN(/C=C(/C#N)C(=O)Nc3ccc(I)cc3C)CC2)cc1 217254428 MZBKXKVWDZHIAW-SDXDJHTJSA-N 550.422 3.261 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=NNC(=O)CCc3ccccc3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 254861877 IRXHUJRVDQRQOD-UVJRFYCXSA-N 550.696 3.434 50 10 KGGE CCCn1nc(C(F)(F)F)c2c1OC(N)=C(C#N)[C@H]2c1ccc(OCCN2CCOCC2)c(OC)c1 1865687617 WBKPGROQKMNKOT-LJQANCHMSA-N 507.513 3.250 50 10 KGGE CC[C@@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1ccc(B(O)O)c(C)c1 2289467812 ZBWLOHBTWXDANF-CLYVBNDRSA-N 500.404 3.244 50 10 KGGE O=C(NN=Cc1cccc([N+](=O)[O-])c1)[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@@H]12 2297731126 LODGWRLHSKDXBY-DLBZZEGUSA-N 501.536 3.290 50 10 KGGE Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)c(C(=O)NN)c(C)n3S(=O)(=O)c2ccc(C)cc2)cc1 11615799 GFDZCIXOVVXUQE-UHFFFAOYSA-N 512.613 3.208 50 10 KGGE CCCN(CC(=O)N(Cc1ccc(F)cc1)C1CCN(C(=O)[C@@H](C)Cl)CC1)S(=O)(=O)CCC 34910195 IQIXGXOFDIQMCY-GOSISDBHSA-N 504.068 3.224 50 10 KGGE Cc1cc(Br)cc(Br)c1OCC(=O)NNC(=O)COc1ccccc1[N+](=O)[O-] 100140028 ZEIAKDISOLKHNM-UHFFFAOYSA-N 517.130 3.033 50 10 KGGE COc1cc(/C=N\NC(=O)CCNC(=O)c2ccccc2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1 100869852 QUFFHXXEMUEMLO-LQNQUEJISA-N 535.553 3.210 50 10 KGGE CC1=C(C#N)C(=O)N(C[C@@H](C)O)C(=O)/C1=C/c1ccc(-c2ccc(S(=O)(=O)Nc3nccs3)cc2)o1 101512856 LTGGHAXEKBUFTE-HIPSJFSSSA-N 524.580 3.177 50 10 KGGE COC1=C/C(=C\NNC(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)n2-c2ccccc2)C=CC1=O 136010531 QHWINTBMZXEVDC-ICFOKQHNSA-N 519.583 3.218 50 10 KGGE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)NNc2ccc(Cl)cc2)[nH]1 253578835 YVMOQRRADPMGQW-JFLMPSFJSA-N 567.079 3.470 50 10 KGGE CN(CCBr)CCN(C)C(=O)c1ccc(Br)cc1I 2142288661 LUXRIOLNVGRLJQ-UHFFFAOYSA-N 504.004 3.452 50 10 KGGE O=C(C=Cc1cccs1)NC(=S)NNC(=O)Cn1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 2297563064 BLEAHJWEUQJWPD-UHFFFAOYSA-N 549.482 3.175 50 10 KGGE COc1ccc2c(C=NNC(=O)COc3ccc(C(=O)NCc4ccccc4)cc3)c(C(=O)O)[nH]c2c1 2321698130 KBMSTHUTAJWMAK-UHFFFAOYSA-N 500.511 3.334 50 10 KGGE Cc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2)cc1Br 12573204 BIXCTBWWKVNWRC-UHFFFAOYSA-N 501.200 3.235 50 10 KGGE COC(=O)c1cc(Nc2ncnc(NNC(=O)c3cccc(Cl)c3)c2[N+](=O)[O-])cc(C(=O)OC)c1 40594096 FMTDROJDTPEWAA-UHFFFAOYSA-N 500.855 3.112 50 10 KGGE O=C(CCCOc1ccc(Cl)cc1Cl)NNC(=S)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 100077731 SOMGFAPEHQDWCU-UHFFFAOYSA-N 516.319 3.305 50 10 KGGE COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3I)cc2)cc1 198738684 JGEVXLASHHFPQB-MZJWZYIUSA-N 557.344 3.399 50 10 KGGE O=C(c1cc(Br)ccc1I)N1CCN2C[C@H](Br)C[C@@H]2C1 405272075 PCOUZKYHKYKOCJ-GHMZBOCLSA-N 513.999 3.347 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N[C@H](CCBr)COCc1ccccc1 1902792814 OMGNLWUNTKGNCA-JPYJTQIMSA-N 541.439 3.301 50 10 KGGE COCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccc(C(C)C)cc1 14662936 RVHPFINLZMRMSO-UHFFFAOYSA-N 524.437 3.312 50 10 KGGE O=C(COc1ccc(Cl)cc1Br)NNC(=S)NC(=O)c1ccccc1I 100102966 AWEFAEITDYXJJK-UHFFFAOYSA-N 568.618 3.422 50 10 KGGE N#CC(=NNc1ccccc1)C(=O)NN=C(c1ccccc1)c1ccc(N2CCCCS2(=O)=O)cc1 1081823621 DCBKXOBZVHUKFK-UHFFFAOYSA-N 500.584 3.477 50 10 KGGE O=C(NNc1ccccn1)[C@H]1CCCN(C(=O)[C@H]2CC(=O)N(c3ccc(OCc4ccccc4)cc3)C2)C1 1872962998 YEISAWJELVQSQE-GOTSBHOMSA-N 513.598 3.395 50 10 KGGE CN(C)[C@@H]1CN(C(=O)c2ccc(I)c(Br)c2)C[C@H]1Br 2089917044 YCGAPUHOUOOTBJ-ZYHUDNBSSA-N 501.988 3.203 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CC2(CCC2)CC[C@@H]1CBr 2164502563 QFQUCLQIFTVJQF-QRWLVFNGSA-N 501.418 3.370 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@H](Br)C2(CCCCC2)C1 2174372187 VRBHYKXGPIPQNW-PXNSSMCTSA-N 501.418 3.370 50 10 KGGE CC(C)(C)OC(=O)NCC[C@H]1CCN(S(=O)(=O)CI)[C@H](C(F)(F)F)C1 2315814830 DEEQPDUTHHRBOZ-QWRGUYRKSA-N 500.321 3.266 50 10 KGGE Cc1ccccc1C(=O)NN=C[C@]12CC[C@@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O 254316635 JTBXPVNOEVMCSX-ZQNNJLAUSA-N 536.669 3.424 50 10 KGGE COc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2COc2ccccc2)cc1COc1ccc([N+](=O)[O-])c(C)c1 254565965 ADBYWVZACLQVLV-UHFFFAOYSA-N 599.564 3.380 50 10 KGGE CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@H]3O[C@H](c4ccc(OC)cc4)O[C@@H]23)N(C)C1 575625591 YJMGLQNIAMOTBS-CLIQGCBSSA-N 543.126 3.159 50 10 KGGE CCOCCOCCOCCOC1(CI)CCN(C(=O)OC(C)(C)C)CC1 2239613188 IMYGSMDGCNRENI-UHFFFAOYSA-N 501.402 3.277 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/NC(=O)c3ccccc3[N+](=O)[O-])[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 118917603 CPYGLZSHOFZGRI-UUWGZBEPSA-N 567.639 3.023 50 10 KGGE biogenic C=CCn1c(CNc2ccc(I)cc2)nnc1S[C@H](C)C(=O)N/N=C/c1cnn(CCOC)c1 253564384 GLAFWDBKIPLCDD-KWJLSGNOSA-N 594.483 3.155 50 10 KGGE COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NN=Cc2cc(OC)ccc2OC)cc1 1084130624 ZVBVNOJTUZKCDZ-UHFFFAOYSA-N 511.600 3.096 50 10 KGGE COc1ccc(N(CC(=O)NN=C(C)c2ccc(NC(=O)c3ccccc3)cc2)S(C)(=O)=O)c(OC)c1 1084543389 BBBRKBHJLGFXKH-UHFFFAOYSA-N 524.599 3.263 50 10 KGGE COCCCNC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1 2314476264 LSTSXJJVAABXLU-FGZHOGPDSA-N 563.680 3.397 50 10 KGGE O=C(CCCOc1ccc(Cl)cc1Cl)NC(=S)NNC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 36550894 IECHEPQOBKBRMT-INIZCTEOSA-N 523.442 3.223 50 10 KGGE O=C(NNC(=O)c1ccc2c(c1)C(=O)N(c1ccc(S(=O)(=O)c3ccc(N4C(=O)c5ccc(C(=O)NNC(=O)c6ccncc6)cc5C4=O)cc3)cc1)C2=O)c1ccncc1 163301851 ZLSVUVGFMQNIKT-UHFFFAOYSA-N 834.783 3.060 50 10 KGGE CCn1cc(C(=O)NN=Cc2cc(Br)ccc2O)c(=O)c2cc(F)c(N3CCOCC3)cc21 1084584552 AEYKMNGOWRZAHH-UHFFFAOYSA-N 517.355 3.229 50 10 KGGE O=C(Cc1ccc(F)cc1)NCc1ccc(S(=O)(=O)NC(=O)Oc2ccc([N+](=O)[O-])cc2F)cc1 1858956208 NRFRBPUTXCSYQQ-UHFFFAOYSA-N 505.455 3.209 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCS(=O)(=O)N1CCC(CBr)(CC(F)(F)F)CC1 2188332761 KNGUDRCTSFDBMG-UHFFFAOYSA-N 511.360 3.432 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCC(CBr)(C(F)F)CC1 2289963786 PNZDKQKLFLQWCG-SFHVURJKSA-N 511.360 3.083 50 10 KGGE CC[C@]1(CBr)COCCN1S(=O)(=O)CCCCCCN1C(=O)c2ccccc2C1=O 2364209850 WXYQVPLQLXNJDW-NRFANRHFSA-N 501.443 3.049 50 10 KGGE CCOCCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc(CC)cc1Br 9826282 RAXRHKYWZBHDQT-UHFFFAOYSA-N 524.437 3.141 50 10 KGGE CCOc1ccc(/C=C(\C#N)C(=O)Oc2ccc(/C=C(\C#N)C(=O)N3CCOCC3)cc2OC)cc1OC 41013206 KKLSOAUHROXPTI-JFMUQQRKSA-N 517.538 3.381 50 10 KGGE Cc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C=NNC(=O)C(=O)NCc3ccccn3)o2)cc1 1084014788 MMSGISROGIOPTL-UHFFFAOYSA-N 545.621 3.141 50 10 KGGE Cc1ccc(NC(=O)COc2ccc(C=NNC(=O)CN(c3ccccc3F)S(C)(=O)=O)cc2)cc1 1084192427 FBRMROLUASNYHL-UHFFFAOYSA-N 512.563 3.068 50 10 KGGE CN(C)[C@H]1CN(C(=O)c2cc(Br)ccc2I)C[C@@H]1Br 2089920814 WVJKNQIDGKJYJG-JQWIXIFHSA-N 501.988 3.203 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1[C@H](CBr)C[C@H]2CCCC[C@@H]21 2240730550 HTQUTEUSYMCAFX-DQTJMLIDSA-N 501.418 3.369 50 10 KGGE C=CCOc1c(I)cc(C=C(C#N)C(=O)N(C)C)cc1I 2313567340 JCBMZIXQZNIVRZ-UHFFFAOYSA-N 508.097 3.456 50 10 KGGE COc1ccc(C=CC(=O)NC(=S)NNC(=O)CCC(=O)Nc2cccc(Cl)c2C)cc1OC 2313617220 QBRWEBLWADNOHK-UHFFFAOYSA-N 504.996 3.120 50 10 KGGE COCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(Cl)c(C)c2)cc1Br 100201710 MNUADIOYETZZIO-UHFFFAOYSA-N 530.828 3.151 50 10 KGGE CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)nc(N)nc43)[C@H](O)[C@H]2O[Si](C(C)C)(C(C)C)O1 575124528 JDIJNOYCRWZOAA-LAVAIGHBSA-N 524.771 3.205 50 10 KGGE COc1cc(C=NNC(=O)c2ccccc2NC(=O)c2cc([N+](=O)[O-])ccc2Cl)ccc1OCC(N)=O 1084257313 AHHUUCQBFIVACJ-UHFFFAOYSA-N 525.905 3.137 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2ccc(OC)c([N+](=O)[O-])c2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 1084621029 BDARJPQWXPYXLM-UHFFFAOYSA-N 542.570 3.275 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=NNC(=O)Cc3ccc(F)cc3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 2297642651 ZVUGNPRMQLKNSZ-DZZVLCLZSA-N 554.659 3.183 50 10 KGGE O=C(COc1ccc(Cl)cc1)NNC(=S)NC(=O)COc1ccc(Br)cc1Cl 13978746 VTLWQCOAUVIUEW-UHFFFAOYSA-N 507.193 3.236 50 10 KGGE O=C(COc1ccccc1)NNc1ncnc(NNC(=O)C(c2ccccc2)c2ccccc2)c1[N+](=O)[O-] 40659351 PVFGXGNEHDLSAS-UHFFFAOYSA-N 513.514 3.182 50 10 KGGE O=C(/C=C\c1cccs1)NC(=S)NNC(=O)Cn1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 105638190 BLEAHJWEUQJWPD-ARJAWSKDSA-N 549.482 3.175 50 10 KGGE Cc1occc1C(=O)NN=C[C@]12CC[C@@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O 254301538 RTMPFFLJATUAAV-AEFVPWLESA-N 526.630 3.017 50 10 KGGE COC(=O)COc1cccc(C=NNC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)c1 1083930951 CGWTYHUFSNYVCA-UHFFFAOYSA-N 509.584 3.201 50 10 KGGE COc1ccc(/C=C/C(=O)NNC(=O)COc2ccc(Br)cc2Br)cc1OC 12493424 ARMIPDXOGJISTK-XBXARRHUSA-N 514.170 3.468 50 10 KGGE Cc1ccc(OCC(=O)NC(=S)NNC(=O)c2ccccc2I)c(Br)c1 100080401 GBCOKHDVIGPRBF-UHFFFAOYSA-N 548.200 3.077 50 10 KGGE COc1cc(/C=C(\C#N)C(=O)N2CCOCC2)ccc1OC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1 101831419 VBCHQDDUROASLI-RCCKNPSSSA-N 537.528 3.481 50 10 KGGE Cc1c(NS(=O)(=O)c2ccc(N)c(NC(=O)/C(C#N)=C/c3ccccc3)c2)c(=O)n(-c2ccccc2)n1C 102932426 RLGWYNJDYKRNID-HMMYKYKNSA-N 528.594 3.413 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/NC(=O)Cc3ccccc3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 118917242 JESBVNUXTAATBJ-VHRJKDOUSA-N 536.669 3.044 50 10 KGGE biogenic CC(C)[Si]1(C(C)C)OC[C@@H]2O[C@H](c3cnc4c(=N)nc[nH]n34)[C@@H](O)[C@H]2O[Si](C(C)C)(C(C)C)O1 1857789790 KFWKVWOVJCAZBY-NMLBUPMWSA-N 509.756 3.294 50 10 KGGE CCCN1C(=O)/C(=N/NC(=O)CCCC(=O)N/N=C2/C(=O)N(CCC)c3ccc(C)cc32)c2cc(C)ccc21 38180216 INRJGPAOIXHRMO-RPZUVYPISA-N 530.629 3.328 50 10 KGGE O=C(NNc1ncnc(N2CCN(c3ccc(F)cc3)CC2)c1[N+](=O)[O-])c1ccccc1Br 40658378 LUIFBKBDCUBMGN-UHFFFAOYSA-N 516.331 3.370 50 10 KGGE O=C(NNc1ncnc(NNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1[N+](=O)[O-])c1cccc(Cl)c1 40658570 MCMCFLGTPPJFMP-UHFFFAOYSA-N 507.250 3.114 50 10 KGGE COC(=O)C1=c2sc(=Cc3ccccc3Br)c(=O)n2C(N)=C(C#N)[C@H]1c1ccccc1Br 252669943 JBADTOBTYHIOLU-GOSISDBHSA-N 573.266 3.036 50 10 KGGE COc1cc([C@H]2C(C#N)=C(N)Oc3c2c(C(F)(F)F)nn3CC(C)C)ccc1OCCN1CCOCC1 1865687630 WJYMOUSPFFKRIB-FQEVSTJZSA-N 521.540 3.496 50 10 KGGE C=CCn1cc(/C=N/NC(=O)CSc2nnc(CNc3ccc(I)cc3)n2CC=C)cn1 253569230 MCEGHBYVFAJPTQ-BHGWPJFGSA-N 562.441 3.306 50 10 KGGE COc1ccc(N(CC(=O)NN=C(C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 1084097624 JIHZLJUOJWJTRY-UHFFFAOYSA-N 570.580 3.119 50 10 KGGE Cc1c(C(=O)N(C)C2CCN(C)CC2)oc2c1C(=NNC(=O)c1cncc(Br)c1)CCC2 1772746148 CKOLABABJZREFD-UHFFFAOYSA-N 502.413 3.382 50 10 KGGE COc1cc(C=C(C#N)C(N)=O)cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 2297559611 VAPHGVJAVUFTGU-UHFFFAOYSA-N 510.200 3.301 50 10 KGGE Cc1ccccc1C(=O)NN=C[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O 2297642492 JTBXPVNOEVMCSX-SZCWQZGLSA-N 536.669 3.424 50 10 KGGE Cc1c(Cl)cccc1NC(=O)CCC(=O)NNC(=S)NC(=O)c1ccccc1I 100076888 NBZMYZNHKJUPSM-UHFFFAOYSA-N 544.802 3.307 50 10 KGGE COC(=O)c1cc(Nc2ncnc(NNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2[N+](=O)[O-])cc(C(=O)OC)c1 101464243 GTKGNFDPRPYSBQ-UHFFFAOYSA-N 545.852 3.020 50 10 KGGE CCO[Si](CN(C[Si](OCC)(OCC)OCC)C[Si](OCC)(OCC)OCC)(OCC)OCC 256928184 ZYOASNRWXIDODK-UHFFFAOYSA-N 545.895 3.051 50 10 KGGE Cc1c(CN2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)cc(B(O)O)c(C)c1S 1887521170 WUXULBAMQJQBRJ-UHFFFAOYSA-N 502.445 3.339 50 10 KGGE O=S1(=O)C[C@@H](I)[C@@H](OCc2c(Br)cccc2Br)C1 2318201227 AHJXUGVHZXBJSU-MNOVXSKESA-N 509.985 3.329 50 10 KGGE O=C(CSc1nnc(N/N=C/c2cc(Br)c(O)c(Br)c2)[nH]1)NNC(=O)c1ccccc1 253575543 UTEQREYDSYXPCD-ODCIPOBUSA-N 569.239 3.035 50 10 KGGE CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCc2sc(B(O)O)cc2C1 2285014601 GKOQSEDHIGLMJP-DEOSSOPVSA-N 518.444 3.266 50 10 KGGE COc1ccc(CC(=O)NNC(=S)NC(=O)COc2c(C)cc(Br)cc2Br)cc1 100081461 QHUFXMMWIYNMJA-UHFFFAOYSA-N 545.253 3.172 50 10 KGGE Nc1c(NNC(=O)c2ccccc2Br)ncnc1NNC(=O)c1ccccc1Br 101568837 CXOCPODOIWHGFX-UHFFFAOYSA-N 521.173 3.098 50 10 KGGE Nn1c(SCC(=O)N/N=C/c2cc(Br)cc(Br)c2O)nnc1-c1ccccc1 104768502 INWGDJJLTJUAHZ-ODCIPOBUSA-N 526.214 3.132 50 10 KGGE Cc1ccc(S(=O)(=O)/N=C(/CCl)N2CCN(/C(CCl)=N/S(=O)(=O)c3ccc(C)cc3)CC2)cc1 1084330590 VZVACSRXINTBNO-KOUJMYIZSA-N 545.514 3.273 50 10 KGGE CC(C)[C@H](Br)C(=O)Nc1c(I)ncnc1I 1983735923 QMFWJHQWGAUFQA-YFKPBYRVSA-N 509.911 3.044 50 10 KGGE CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)c1cccc(B(O)O)c1 2285012530 VNYBHSSKXKJZRU-PPHZAIPVSA-N 500.404 3.497 50 10 KGGE COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)Cn2c(O)nc3ccccc3c2=O)cc1C 1873793898 LTHURMAXFXVUCX-WKULSOCRSA-N 508.538 3.422 50 10 KGGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N(CCBr)Cc1ccsc1 2114663838 BGKUOPNPSRNYCU-LJQANCHMSA-N 503.415 3.299 50 10 KGGE O=C(NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(F)c(F)c2F)cc1)Oc1ccc([N+](=O)[O-])cc1 1859007868 QDBQXBZZKMUYKB-UHFFFAOYSA-N 523.445 3.462 50 10 KGGE N#CSc1ccc(NC(=O)[C@@H](CSCc2ccccc2)NC(=O)C[C@H]2CCS(=O)(=O)C2)cc1 1866586414 JRQAJUYGDFVUGL-WIYYLYMNSA-N 503.671 3.441 50 10 KGGE COc1ccc(C2=CSC(=C(C#N)C(=O)CN3CCN(Cc4ccc5c(c4)OCO5)CC3)N2)cc1OC 2052963831 JRWUZKSHKQMNCS-UHFFFAOYSA-N 520.611 3.189 50 10 KGGE Cc1ccc(C(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2Br)cc1 12571373 RMAXUFWQJBLXLH-UHFFFAOYSA-N 501.200 3.235 50 10 KGGE COc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2ccc(OCC(=O)NCc3ccco3)cc2)Cc2ccccc2)cc1OC 1084151504 VXZZYRZKNUTGBP-UHFFFAOYSA-N 620.684 3.333 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccc(Br)cc2)oc2c1C(=NNC(=O)c1cccnc1)CCC2 1772745478 BIUOVSWXQUJKOM-UHFFFAOYSA-N 510.348 3.291 50 10 KGGE COC(=O)[C@H]1O[C@@H](Br)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C 1911531579 GLAKMLRVJQHZBU-SBJFKYEJSA-N 523.417 3.153 50 10 KGGE Nn1c(SCC(=O)N/N=C/c2cccc(Br)c2)nnc1-c1ccccc1Br 58987141 QKIKCDHFUDUUAE-ZVBGSRNCSA-N 510.215 3.426 50 10 KGGE CC(=O)OCCOCCN1C(=O)C(C#N)=C(C)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)C1=O 214432677 PAKILHNJBVXRMW-XYGWBWBKSA-N 568.586 3.482 50 10 KGGE CC(C)C(=O)NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]2[C@@H]1O 229710698 AJICZMCECPOMNS-OJCCNUTOSA-N 581.863 3.280 50 10 KGGE COC(=O)c1ccc(C=NNC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 1084284969 NIHXQPUGNYQHRY-UHFFFAOYSA-N 525.583 3.144 50 10 KGGE N#CC(=CNCCNC=C(C#N)S(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 2297564317 NTTHWKNTYPBQCF-UHFFFAOYSA-N 511.412 3.150 50 10 KGGE O=C(NNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccc(Oc2ccc(C(=O)NNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)cc1 253562779 DRQCXDYIERDGMP-UHFFFAOYSA-N 674.495 3.261 50 10 KGGE Cc1nnc([C@@H](CC(=O)N[C@H](CO)C(=O)Nc2ccc(SC#N)cc2)c2cccc(Br)c2)o1 1867033038 IUPQPQABGSWPNA-RBUKOAKNSA-N 530.404 3.352 50 10 KGGE O=C(c1cc(Br)ccc1I)N1C[C@H]2C[C@@]1(CBr)CO2 2094646876 MAEQIHSJKYUBDE-NOZJJQNGSA-N 500.956 3.432 50 10 KGGE C/C(=N\NC(=O)[C@H](NC(=O)c1ccccc1)C1=NNC(=O)[C@@H]2CCCC[C@H]12)c1cccc(Br)c1 257351930 HZGIBIFIAWTURJ-LTCRETTNSA-N 524.419 3.380 50 10 KGGE Cc1ccc(N(CC(=O)NN=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)S(=O)(=O)c2ccccc2)cc1C 1083888215 RXEMYFVOBZLCEB-UHFFFAOYSA-N 551.625 3.394 50 10 KGGE COc1cc(C=NNC(=O)CN2CCOCC2)cc(Cl)c1OCc1ccc(I)cc1 1084602008 FTFFUANXEVGUBB-UHFFFAOYSA-N 543.789 3.315 50 10 KGGE COc1ccc(C(=O)NNC(=O)c2ccc(C(=O)NNC(=O)c3ccc(OC)c(Br)c3)cc2)cc1Br 150418669 JLMAKEGKYKOPSW-UHFFFAOYSA-N 620.254 3.378 50 10 KGGE CCOc1ccc(C=CC(=O)NC(=S)NNC(=O)c2ccc(OC)c(I)c2)cc1 2313890295 GWMLTPFPTYKVKK-UHFFFAOYSA-N 525.368 3.047 50 10 KGGE CCCOc1cccc(C(=O)NC(=S)NNC(=O)c2ccc(OC)c(I)c2)c1 14641549 RFULWTBGZOZVQU-UHFFFAOYSA-N 513.357 3.038 50 10 KGGE Nc1c(NNC(=O)COc2ccc(Cl)cc2Cl)ncnc1N1CCN(Cc2ccccc2)CC1 40728882 JPXJEHCDLXPQJY-UHFFFAOYSA-N 502.406 3.210 50 10 KGGE BrCC1(Cn2cnc(I)c2I)CCOCC1 309165046 TVSHFMLMNQADOL-UHFFFAOYSA-N 510.939 3.284 50 10 KGGE COc1cc(-c2n[nH]c3c2[C@H](c2cc(OC)c(OC(=O)N4CCOCC4)c(OC)c2)C(C#N)=C(N)O3)cc(OC)c1OC 98050209 MMTVOZJGCBDGQW-JOCHJYFZSA-N 593.593 3.169 50 10 KGGE CCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2cc(Br)ccc2OCCOC)cc1 100203309 QSOVCGMUQFXYPY-UHFFFAOYSA-N 537.436 3.162 50 10 KGGE COCc1c(Br)c(C)n(CC(=O)NN=Cc2ccc(-c3cccc(C(=O)O)c3)o2)c(=O)c1C#N 254607248 NEEQDAGPEGHSAW-UHFFFAOYSA-N 527.331 3.046 50 10 KGGE N#CC(=Cc1ccc(OCc2ccc(C(=O)O)cc2)c(I)c1)C(=O)N1CCOCC1 2294175290 TYRIMSHIYDGUGF-UHFFFAOYSA-N 518.307 3.334 50 10 KGGE CCN(CC)C(=O)COc1ccc(C=NNC(=O)[C@H](C)n2cnc3sc4c(c3c2=O)CCCC4)cc1 2325902849 PBHBUZULZNOSCN-KRWDZBQOSA-N 509.632 3.295 50 10 KGGE Cc1ccc2c(CC(=O)N/N=C3\CCCc4oc(C(=O)NCCN5CCOCC5)c(C)c43)coc2c1C 40826582 BAEXHYHGUQFRTR-JBASAIQMSA-N 506.603 3.412 50 10 KGGE O=C(CSc1n[nH]c(N/N=C/c2ccc(OCc3ccccc3)cc2)n1)NNC(=O)c1ccccc1 59816224 OPAMEXJBWRBWBX-CVKSISIWSA-N 501.572 3.383 50 10 KGGE Cc1nn(-c2ccccc2)c(N2CCCCC2)c1C=NNc1nc(SCC(=O)NNC(=O)C(C)(C)C)n[nH]1 1084520676 RHXZRULSYWJJGF-UHFFFAOYSA-N 538.682 3.021 50 10 KGGE COc1cc([C@@H]2C(C#N)=C(N)Oc3c2c(C)nn3Cc2ccc(C)cc2)ccc1OCCN1CCOCC1 1865687582 VLTMQYYPLADVMZ-HHHXNRCGSA-N 515.614 3.486 50 10 KGGE CCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1 100195937 RISHFDZVLXURHF-UHFFFAOYSA-N 531.226 3.325 50 10 KGGE N#Cc1ccccc1COc1c(I)cc(C=NNC(=O)CN2CCOCC2)cc1I 1084393455 AVEJAEUZQDCKGO-UHFFFAOYSA-N 630.224 3.129 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 1084533696 AWZUFWXWLHIVFE-UHFFFAOYSA-N 512.544 3.266 50 10 KGGE Cc1sc(CN(C)C(=O)C(C)(C)NC(=O)OCC2c3ccccc3-c3ccccc32)c(B(O)O)c1C 2269559352 UBOQDMIEGNZQQX-UHFFFAOYSA-N 506.433 3.320 50 10 KGGE C[C@H]1CCCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3C=C(C#N)C(=O)N[C@@H]3CCS(=O)(=O)C3)c2)C1 2314479299 MDCMNYYFZCHANK-SQJMNOBHSA-N 593.731 3.170 50 10 KGGE COCCOc1ccccc1C(=O)NC(=S)NNC(=O)c1ccc(NC(=O)c2cccc(C)c2)cc1 14660619 IVKFXOQRVVSPJA-UHFFFAOYSA-N 506.584 3.222 50 10 KGGE COc1ccc(C=NNC(=O)C2=NO[C@@H](Cc3c(Br)c(OC)c4c(c3OC)OCO4)C2)cc1 15085978 YOJBKNJXKVIMJY-AWEZNQCLSA-N 520.336 3.041 50 10 KGGE COc1ccc(C(=O)NNC(=O)c2oc3c(c2C)C(=NNC(=O)c2cncc(Br)c2)CCC3)cc1 1772747306 MTSVTXKHCRMBJK-UHFFFAOYSA-N 540.374 3.299 50 10 KGGE O=C(NNC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1)c1cc(Br)ccc1OCCc1ccccc1 100318348 OXASTOKUZQMGTD-GOSISDBHSA-N 526.387 3.473 50 10 KGGE COc1cc(/C=C(\C#N)C(=O)N2CCOCC2)ccc1OC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 101831350 GRDIKUGLDONSTO-LTGZKZEYSA-N 537.528 3.481 50 10 KGGE CC(=O)Nc1ccn([C@@H]2O[C@@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]3[C@H]2O)c(=O)n1 202752363 DQGHXFWTOQROJQ-PSWRPDDJSA-N 527.767 3.416 50 10 KGGE O=C(N/N=C1\C(=O)N(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c2ccc(Br)cc21)c1cccs1 503904507 DBPKMLVQDCFACE-VNLSVUOCSA-N 552.454 3.230 50 10 KGGE CN(C)C[C@H](Br)CN(C)C(=O)c1cc(Br)ccc1I 690334213 WAEZRPXZBGCZNL-JTQLQIEISA-N 504.004 3.451 50 10 KGGE Nn1c(SCC(=O)NN=Cc2cc(Br)ccc2O)nnc1-c1ccccc1Br 1084183990 OIDFETDMUBHIOY-UHFFFAOYSA-N 526.214 3.132 50 10 KGGE NNC(=O)[C@@H]1CC[C@@H](COc2c(I)cc(Cl)cc2I)C1 2181784048 QTKMNQUXWZVMFN-HTQZYQBOSA-N 520.536 3.334 50 10 KGGE Cc1ccccc1NC(=O)C(=O)NN=C1C[C@@H](C(=O)OCC(C)C)C(=NNC(=O)C(=O)Nc2ccccc2C)C[C@@H]1C(=O)OCC(C)C 2297672409 IBSTTZPWSKYDIN-PSWAGMNNSA-N 662.744 3.250 50 10 KGGE COc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2OC(C)C)cc1I 14664688 UHMUGSNEKAMPHM-UHFFFAOYSA-N 513.357 3.036 50 10 KGGE CCc1ccc(OCC(=O)NC(=S)NNC(=O)CCC(=O)Nc2cc(C)ccc2C)c(Br)c1 100086882 NPCVAJQTDVAQHK-UHFFFAOYSA-N 535.464 3.448 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccc(C)cc2)cc1OC 1084042982 MLFUTBQOIQJTIH-UHFFFAOYSA-N 512.544 3.266 50 10 KGGE C[C@H](C(=O)NNS(=O)(=O)c1ccc(Cl)c(Cl)c1)n1cnc2sc3c(c2c1=O)CCCC3 1860770411 HGSAGOXUYRMMPU-SNVBAGLBSA-N 501.417 3.214 50 10 KGGE COc1cc(C=CC(=O)NNC(=S)Nc2cccc(Cl)c2)cc(S(=O)(=O)NCc2ccco2)c1OC 2042446249 NAGQWEKNNCWTHW-UHFFFAOYSA-N 551.046 3.460 50 10 KGGE O=C(c1ccc(Br)cc1I)N1CCN(CCBr)CC1 2142284887 IZUBAJVAFUAZCJ-UHFFFAOYSA-N 501.988 3.206 50 10 KGGE CC[C@@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1cccc(B(O)O)c1 2283960502 YTRVKVDATIHBOV-WINIVTDRSA-N 500.404 3.278 50 10 KGGE O=C(NNc1ncnc(NNC(=O)c2ccccc2Br)c1[N+](=O)[O-])c1ccc(Cl)cc1 40657796 OAXJRCHQIXZQNP-UHFFFAOYSA-N 506.704 3.315 50 10 KGGE COCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1cccc2ccccc12 100203366 OSVKYRYXFVGRGQ-UHFFFAOYSA-N 532.416 3.342 50 10 KGGE COc1ccc(-c2nn(-c3ccccc3)cc2C=NNC(=O)C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1 254797287 KMGXNBGGRILQCQ-UHFFFAOYSA-N 552.591 3.109 50 10 KGGE COc1ccccc1NC(=O)COc1ccc(C=NNC(=O)C(=O)Nc2cc(Cl)ccc2OC)cc1 1084104349 UIEIBBVVFBHDIC-UHFFFAOYSA-N 510.934 3.464 50 10 KGGE C=C(CC(C)=O)OO[C@H]1[C@H](CO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](OOC(=C)CC(C)=O)[C@@H]1OOC(=C)CC(C)=O 1082654985 AQUGQFSOLZHRLR-HKHCWJJYSA-N 925.843 3.227 50 10 KGGE CC[C@@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1sccc1B(O)O 2268638379 IRJFJFKOSJPHHS-CRICUBBOSA-N 506.433 3.340 50 10 KGGE CC[C@@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1sc(C)cc1B(O)O 2268647913 SXTJLJOJHORUCF-CPJLOUKISA-N 506.433 3.306 50 10 KGGE CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1ccc(B(O)O)cc1F 2285166942 WACLSRYODAMWEZ-SANMLTNESA-N 504.367 3.075 50 10 KGGE C[C@H](Br)C[C@@H]1COCCN1S(=O)(=O)CCCCCCN1C(=O)c2ccccc2C1=O 2364218299 YNXVVARWKRAYPB-DLBZAZTESA-N 501.443 3.047 50 10 KGGE CCN(CC)c1ccc(/C=N/NC(=O)CCCSc2nnc(-c3cccc([N+](=O)[O-])c3)n2N)c(O)c1 58991799 XDXCFYNZCRJPRP-MFKUBSTISA-N 512.596 3.142 50 10 KGGE NNC(=O)c1occc1COc1c(I)cc(I)cc1I 154935665 SNHNYORXRKBSCO-UHFFFAOYSA-N 609.927 3.276 50 10 KGGE CCN(CC)c1c(/C=N/Nc2nnc(S[C@@H](C)C(=O)NNC(=O)C3CCC3)[nH]2)c(C)nn1-c1ccccc1 253573703 RSWDWEROJBJQPS-AEIQVQRHSA-N 538.682 3.019 50 10 KGGE Cc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2ccc(OCC(=O)N3CCOCC3)cc2)c2cc(C)cc(C)c2)cc1 1084418917 BFOVVDGWCNDEAU-UHFFFAOYSA-N 578.691 3.195 50 10 KGGE CCCN1C(=O)C(=NNC(=O)CCCC(=O)NN=C2C(=O)N(CCC)c3ccc(C)cc32)c2cc(C)ccc21 1772720208 INRJGPAOIXHRMO-UHFFFAOYSA-N 530.629 3.328 50 10 KGGE CCc1nn(-c2ccc(OC)cc2)c2c1[C@@H](c1ccc(OCCN3CCOCC3)c(OC)c1)C(C#N)=C(N)O2 1865687021 HNAVSBKMEJCFPV-SANMLTNESA-N 531.613 3.381 50 10 KGGE COCc1c(Br)c(C)n(CC(=O)NN=Cc2ccc(-c3ccc(C(=O)O)cc3)o2)c(=O)c1C#N 254341970 QCHWIMSWEILEBI-UHFFFAOYSA-N 527.331 3.046 50 10 KGGE CCOc1ccc([C@H](O)CCC(=O)NN=Cc2cc(I)c(OCC(=O)O)c(OC)c2)cc1 1084109256 ITXVRIOFHKGSHZ-GOSISDBHSA-N 556.353 3.126 50 10 KGGE CC[C@](C)(NC(=O)CCS(=O)(=O)c1ccc(OC)c(OC)c1)C(=O)Nc1ccc(SC#N)cc1 1866803887 WXLWNUSXGHYJMQ-QHCPKHFHSA-N 505.618 3.364 50 10 KGGE CC(C)C(=O)N=C1N=CN[C@H]2[C@@H]1N=CN2[C@H]1O[C@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]2[C@@H]1O 1565534942 AJICZMCECPOMNS-PLWUHMGHSA-N 581.863 3.280 50 10 KGGE O=C(OCCBr)SC(=S)NCCNC(=S)SC(=O)OCCBr 1615943739 HIJFMVYCIWRNMK-UHFFFAOYSA-N 514.308 3.265 50 10 KGGE COc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(C)c(Br)c2)cc1Br 12570503 CXJMQAITGOTRQR-UHFFFAOYSA-N 501.200 3.478 50 10 KGGE COCCCNC(=O)C(=O)NN=Cc1cc(Br)c(OCC(=O)Nc2cccc(C(F)(F)F)c2)c(OC)c1 252601206 DXUREWPBNAOQPE-UHFFFAOYSA-N 589.365 3.097 50 10 KGGE CCOc1cc(C=NNC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC(=O)c1ccccc1 254623102 GKUIMIPNCIIRQP-UHFFFAOYSA-N 535.553 3.210 50 10 KGGE CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@@H]3O[C@H](c4ccc(OC)cc4)O[C@H]23)N(C)C1 504386036 YJMGLQNIAMOTBS-NRRMOZTRSA-N 543.126 3.159 50 10 KGGE in-vitro CC(=NNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc([N+](=O)[O-])cc1 1083888974 UWIOBXUNBUHNCD-UHFFFAOYSA-N 528.518 3.241 50 10 KGGE O=C(CN1CCOCC1)NN=Cc1cc(I)c(OCc2cccc(F)c2)c(I)c1 1083992470 KBZYKWJZHIZSOX-UHFFFAOYSA-N 623.204 3.396 50 10 KGGE Cc1ccc(CNC(=O)[C@@H](CC(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1B(O)O 2296185875 JAJIAVPTKWZJSI-HHHXNRCGSA-N 500.404 3.244 50 10 KGGE CC1CCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3C=C(C#N)C(=O)N[C@@H]3CCS(=O)(=O)C3)c2)CC1 2314476577 RCRDRAGSQFCHIH-RUZDIDTESA-N 593.731 3.170 50 10 KGGE Cc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2ccc(OCC(=O)NC(C)C)cc2)Cc2ccccc2)cc1 1084658136 YVELMQSMNOZGSY-UHFFFAOYSA-N 536.654 3.240 50 10 KGGE CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(OC)cc1B(O)O 2283973013 TXMIEELKBNNJAI-QLXKLKPCSA-N 502.376 3.267 50 10 KGGE COCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N(C)C)cc2)C(C)=C(C#N)C1=O 2314618290 KUKLDCAKUUIKOG-UHFFFAOYSA-N 559.648 3.418 50 10 KGGE O=C(C=Cc1ccccc1)NC(=S)NNC(=O)COc1ccc(Br)cc1Br 2313607246 QHKKEBOKXFHZLX-UHFFFAOYSA-N 513.211 3.326 50 10 KGGE CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(Br)c1 100060054 INLBKKLWCWKUMP-UHFFFAOYSA-N 540.352 3.103 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2cc(OC)c(OC)c(OC)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 1083924717 CCSHOBPFAHHVRW-UHFFFAOYSA-N 573.624 3.084 50 10 KGGE O=C(COc1ccc(Cl)cc1Br)NNC(=S)NC(=O)CCC(=O)OCCCc1ccccc1 100113085 FVZQOVWIOCFSNG-UHFFFAOYSA-N 556.866 3.459 50 10 KGGE COc1sc(SC)cc1C=NNC(=O)[C@H](NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12 254742604 LAMDUVKIEIWOJZ-HXUWFJFHSA-N 507.597 3.337 50 10 KGGE COc1ccc(CCNC(=O)CC(=O)NN=Cc2ccc(OCC(=O)N[C@@H](C)c3ccccc3)cc2)cc1OC 1083979407 NHVHUZFTIYOPER-NRFANRHFSA-N 546.624 3.159 50 10 KGGE COc1cc(C=NNC(=O)CCCNC(=O)c2ccccc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 1772719637 HXTLQEPMMMYKRP-UHFFFAOYSA-N 504.499 3.483 50 10 KGGE OB(O)c1cc(Br)cnc1Nc1cc(Br)c(I)c(Br)c1 2240335363 ANVMJDCAAJWHLS-UHFFFAOYSA-N 576.617 3.397 50 10 KGGE COc1cc(C(=O)NC(=S)NNC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc(OC)c1OC 12569873 YPTMRKHDFPFRNB-SNVBAGLBSA-N 502.376 3.122 50 10 KGGE Cc1ccccc1CC(=O)NC(=S)NNC(=O)COc1c(C)cc(Br)cc1Br 59854062 DGGUXVXJFIGFFL-UHFFFAOYSA-N 529.254 3.472 50 10 KGGE CCCOc1ccccc1C(=O)NNC(=O)C1CCC(C(=O)NNC(=O)c2ccccc2OCCC)CC1 100140409 IJUJVFOBDBIHCD-UHFFFAOYSA-N 524.618 3.293 50 10 KGGE CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)O[C@H](OC(C)=O)[C@H]1OC(C)=O 1083817560 PNWMRJFXDHQSLQ-QCBQRGATSA-N 504.649 3.262 50 10 KGGE COCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)[C@@H](C)Oc1ccc(C)c(C)c1 10154376 UPRHIAXZZABVGU-OAHLLOKOSA-N 524.437 3.194 50 10 KGGE COc1ccc(C(=O)NC(=S)NNC(=O)COc2ccccc2C(C)C)cc1I 100092308 XJLXKCVYVAHFFA-UHFFFAOYSA-N 527.384 3.138 50 10 KGGE O=C(NN=Cc1cc(I)cc(I)c1O)c1nonc1C(=O)NN=Cc1cc(I)cc(I)c1O 1084311888 IUSMOFFXUNQNFC-UHFFFAOYSA-N 897.931 3.427 50 10 KGGE COc1cc(C)c(C)cc1S(=O)(=O)NNC(=O)Cn1cnc2scc(-c3ccc(C)cc3)c2c1=O 1860770317 CJPSWOPQNCXCFD-UHFFFAOYSA-N 512.613 3.069 50 10 KGGE O=C(CCCC(=O)NNC(=O)COc1ccc(Br)cc1Cl)NNC(=O)COc1ccc(Br)cc1Cl 150389362 ZCYWSKSBMJPIDT-UHFFFAOYSA-N 655.127 3.441 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=NNC(=O)CCc3ccccc3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 254861875 IRXHUJRVDQRQOD-UMARTPINSA-N 550.696 3.434 50 10 KGGE O=C(NN=Cc1c(Cl)cccc1Cl)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 1083954620 XFUZAZQORAZDOY-QHCPKHFHSA-N 581.503 3.208 50 10 KGGE CC(CC(=O)Nc1ccccc1Cl)=NNC(=O)C(=O)NN=C(C)CC(=O)Nc1ccccc1Cl 1084096133 OMLARUCAEPNYIY-UHFFFAOYSA-N 505.362 3.335 50 10 KGGE COc1ccc(C=NNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 1084487281 LHVGHBJLGUYOGR-UHFFFAOYSA-N 511.600 3.096 50 10 KGGE COc1ccc2c(c1)C(=NNC(=O)CCCCCCCCC(=O)NN=C1C(=O)N(C)c3ccc(OC)cc31)C(=O)N2C 1772720082 BQUZKZFTQVIBOR-UHFFFAOYSA-N 576.654 3.118 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCCCS(=O)(=O)N1CCC[C@@H](OCCBr)C1 2364215999 XWNZLGLMNJONIA-QGZVFWFLSA-N 501.443 3.049 50 10 KGGE CCOc1cc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(-c4cccc([N+](=O)[O-])c4)c32)ccc1OC(=O)N1CCOCC1 33353576 FOSJAHFLCRFCLS-OAQYLSRUSA-N 532.513 3.433 50 10 KGGE COc1ccc(/C(C)=N/NC(=O)CSc2nnc(-c3ccccc3Br)n2N)c(OC)c1 58991368 PPUGGHSABHDMAK-FSJBWODESA-N 505.398 3.071 50 10 KGGE C[C@@H]1[C@H](OC(=O)CCC(=O)NCCCC(=O)NCCc2ccc(O)c(O)c2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@]42OO3 504543477 FSMRLDDRGQABHK-RLFMLKDTSA-N 604.697 3.184 50 10 KGGE biogenic CCOC(=O)/C=C/c1c(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)n(C)c(=O)n(C)c1=O 1088685220 TYCDIALAXDKZDC-QZQOTICOSA-N 513.534 3.470 50 10 KGGE N=c1nc(CCl)[nH]c(=Nc2cc(Br)c(I)c(Br)c2)[nH]1 2095446510 WWBCDZMWWDBKDV-UHFFFAOYSA-N 519.366 3.318 50 10 KGGE CC(=NNC(=O)c1ccncc1NS(=O)(=O)c1cccs1)c1cccc(S(=O)(=O)N2CCCCC2)c1 2297635202 DBRXFTNHPZDJQU-UHFFFAOYSA-N 547.684 3.273 50 10 KGGE COC[C@@]12CCCN1S(=O)(=O)C(=C(O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C2=O 1887561344 QCVBNWQWJCNTDV-MUUNZHRXSA-O 522.583 3.144 50 10 KGGE O=C(CCCCC(=O)NNC=C1C(=O)N(c2ccccn2)C(=O)c2ccccc21)NNC=C1C(=O)N(c2ccccn2)C(=O)c2ccccc21 2042445548 UNXWGMZCWLFUFB-UHFFFAOYSA-N 670.686 3.035 50 10 KGGE O=S(=O)(C[C@@H](Br)c1ccc(Br)cc1I)N1CCOCC1 2207269440 RXDSVCSFXOTZIM-LLVKDONJSA-N 539.027 3.152 50 10 KGGE C[C@@H]1CCCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3C=C(C#N)C(=O)N[C@H]3CCS(=O)(=O)C3)c2)C1 2314479296 MDCMNYYFZCHANK-BWKNWUBXSA-N 593.731 3.170 50 10 KGGE Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O 170067036 YMSLYTIPSGCZRM-DSPLJNTKSA-N 589.860 3.054 50 10 KGGE in-vitro O=C(c1ccc(I)c(Br)c1)N1CCN2C[C@H](Br)C[C@@H]2C1 721606895 BCIBKPSHYXOHQM-GHMZBOCLSA-N 513.999 3.347 50 10 KGGE O=C(N/N=C/c1cccc(Br)c1)c1nonc1C(=O)N/N=C/c1cccc(Br)c1 105651140 SFLPHFDWHISDTH-VGENTYGXSA-N 520.141 3.122 50 10 KGGE N#CC1=C(c2ccccc2)/C(=C\c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCOCC3)c2)C(=O)N([C@H]2CCS(=O)(=O)C2)C1=O 205777137 PCWFDELSFABPJA-NYRFQVNLSA-N 709.806 3.477 50 10 KGGE O=C(NS(=O)(=O)c1ccc(CNC(=O)c2ccc(F)c(F)c2F)cc1)Oc1ccc([N+](=O)[O-])cc1 1858957530 DQMACLAPNDNWLI-UHFFFAOYSA-N 509.418 3.419 50 10 KGGE O=C(N/N=C(/c1ccccc1)[C@H](O)c1ccccc1)C(=O)N/N=C(/c1ccccc1)[C@H](O)c1ccccc1 59382613 XNVGDBHZVAAMLO-DOWYWEJISA-N 506.562 3.495 50 10 KGGE N#C/C(C(=O)NN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)=C(\O)c1ccc([N+](=O)[O-])cc1 198834599 GPBDFTBKFDEOPP-DUKQMFCUSA-N 506.474 3.311 50 10 KGGE CC(=O)Oc1ccc(C[C@@H](NC(=O)CC[C@H]2CCS(=O)(=O)C2)C(=O)Nc2ccc(SC#N)cc2)cc1 1866929390 OXRXZMOBWDZIGK-WMZHIEFXSA-N 529.640 3.066 50 10 KGGE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CC[C@@H](Br)C[C@H]1C(F)(F)F 2361462812 OSLBPHSWCUMLSB-DOMZBBRYSA-N 511.360 3.429 50 10 KGGE COCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(Br)c(C)c2)cc1Br 100201889 PBHVBWBBZHYROV-UHFFFAOYSA-N 575.279 3.260 50 10 KGGE C#CCN1C(=O)C(=NNC(=O)c2cccc(I)c2)c2cc(Br)ccc21 254799758 KQZDHWKWLQTJDB-UHFFFAOYSA-N 508.113 3.168 50 10 KGGE C[C@@H]1[C@H](OC(=O)CCC(=O)NCCCC(=O)N[C@H](Cc2ccccc2)C(=O)O)O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@H]1[C@@]24OO3 504388856 GJLHYGAHXVIOTM-TZFJZFIWSA-N 616.708 3.226 50 10 KGGE biogenic COc1ccc(C=NNC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC 725406386 KDIWNDXXLIBGGU-UHFFFAOYSA-N 527.599 3.375 50 10 KGGE COc1ccc(OC)c(C=NNC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1 1084632442 SMJOBPTUOFFTLO-UHFFFAOYSA-N 510.410 3.017 50 10 KGGE COC(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](/C(COC(C)=O)=N\NC(N)=O)CC[C@H]5[C@@H]4CC[C@@H]3C2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 1848439880 RRRWGGZSRUVQDB-QNSPKMOHSA-N 749.855 3.311 50 10 KGGE C[C@@H]1CCc2c(sc3ncn(CC(=O)NNC(=O)CCc4ccccc4Br)c(=O)c23)C1 1860770032 QCRALDKEDDCZPQ-CYBMUJFWSA-N 503.422 3.126 50 10 KGGE CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)c1ccc(B(O)O)cc1 2285035686 JXVSGGCKSGWEST-UZTOHYMASA-N 500.404 3.497 50 10 KGGE COc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)CCNC(=O)c3ccccc3)cc2OC)cc1OC 34987952 UBORYUMRQVAVIW-RHANQZHGSA-N 505.527 3.202 50 10 KGGE COC(=O)COc1cc(Br)c(/C=C(\C#N)C(=O)N2CCN(c3ccccc3)CC2)cc1OC 59333063 FCAWDWLECGQGAX-LDADJPATSA-N 514.376 3.265 50 10 KGGE CCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O 101332524 YOYGNPFRMQPESZ-KOEQRZSOSA-N 557.632 3.172 50 10 KGGE O=C(CN1CCOCC1)NN=Cc1ccc(OCc2ccc(Cl)cc2)c(I)c1 1084418318 OPVMOQINJBNWDC-UHFFFAOYSA-N 513.763 3.306 50 10 KGGE CCOc1cc(C=C(C#N)C(=O)NCc2ccco2)ccc1OC(=O)CCN1C(=O)c2ccccc2C1=O 2314760665 VRJMEAYXHWCAOU-UHFFFAOYSA-N 513.506 3.493 50 10 KGGE COc1cc(/C=N/NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)c([N+](=O)[O-])cc1O 58992184 RLGVUXJWHKHTCZ-DHRITJCHSA-N 505.516 3.194 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=NNC(=O)c3ccccc3F)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 254529076 VOLDYLFKUZIQBG-MIDXGQMNSA-N 540.632 3.254 50 10 KGGE CC(=O)O[C@@H]1O[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 616589868 PNWMRJFXDHQSLQ-LHGONGGSSA-N 504.649 3.262 50 10 KGGE Cc1c(C(=O)NCc2ccc(S(=O)(=O)NC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)cccc1[N+](=O)[O-] 1858960850 BTKQQIZCKGRAQA-UHFFFAOYSA-N 514.472 3.219 50 10 KGGE O=S(=O)(Nc1c(I)cc(I)cc1I)N1CC(Cl)C1 2254229302 NPQPUTNJCGABEM-UHFFFAOYSA-N 624.407 3.080 50 10 KGGE C[C@@H](NS(=O)(=O)CCCCCCN1C(=O)c2ccccc2C1=O)c1nnc(CBr)s1 2364217425 VSAQNLGZXNKTQX-CYBMUJFWSA-N 515.455 3.270 50 10 KGGE CC(C)COc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)CCC(=O)NCc1ccccc1 100209206 BIFAJBPSGZREEP-UHFFFAOYSA-N 535.464 3.216 50 10 KGGE O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NC(=S)NNC(=O)COc1ccc(Br)cc1Br 100285206 MAADOMNDFBKFIV-FPYGCLRLSA-N 558.208 3.234 50 10 KGGE CCOc1c(Br)cc(/C=N/NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@@H](C)C4)cc1OC 102011388 IZWWGCGBTYMIBO-LYORIEDSSA-N 534.436 3.298 50 10 KGGE COc1ccc(-n2c(SCC(=O)NN=Cc3ccccc3OCC(=O)O)nc3ccccc3c2=O)cc1 254825731 MHWYKDJSJSDZJP-UHFFFAOYSA-N 518.551 3.100 50 10 KGGE NNC(=O)c1coc(COc2c(I)cc(Cl)cc2I)c1 380634898 UYCXLWKZDZXFFV-UHFFFAOYSA-N 518.476 3.325 50 10 KGGE CC(=NNC(=O)CN(c1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1ccccc1)c1ccc(F)cc1 1084337997 XXWPYJXTXHNXKG-UHFFFAOYSA-N 535.601 3.359 50 10 KGGE CCNC(=O)/C(C#N)=C/c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1 1554268755 DLIHYLJKMQIBHF-LWAXZCTGSA-N 519.627 3.380 50 10 KGGE Cc1c(C(=O)NNC(=O)Cc2ccccc2)oc2c1C(=NNC(=O)c1cncc(Br)c1)CCC2 1772747914 SRKIQBIPIZJTSC-UHFFFAOYSA-N 524.375 3.220 50 10 KGGE COc1cc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)c3ccccc3C)cc2)cc(OC)c1OC 12569884 GLYDVOHKLXYAOT-UHFFFAOYSA-N 522.583 3.222 50 10 KGGE COc1ccc(C(=O)NC(=S)NNC(=O)c2cc3ccccc3cc2O)cc1I 100078711 KPJTVYVHHUPKIW-UHFFFAOYSA-N 521.336 3.108 50 10 KGGE O=C(NN=C(c1ccccc1)[C@H](O)c1ccccc1)C(=O)NN=C(c1ccccc1)[C@H](O)c1ccccc1 1084445627 XNVGDBHZVAAMLO-VSGBNLITSA-N 506.562 3.495 50 10 KGGE O=C(Cc1ccccc1)NCCc1ccc(S(=O)(=O)NC(=O)Oc2ccc([N+](=O)[O-])cc2F)cc1 1859005071 HVTQDHIGUAGJHQ-UHFFFAOYSA-N 501.492 3.113 50 10 KGGE COc1ccc(OCCCC(=O)NNC(=O)Cn2cnc3sc(C)c(-c4ccccc4)c3c2=O)cc1 1860770146 VHGSZMVNKLFGEM-UHFFFAOYSA-N 506.584 3.449 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=NNC(=O)Cc3ccccc3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 2297642477 JESBVNUXTAATBJ-DZZVLCLZSA-N 536.669 3.044 50 10 KGGE COCc1c(Br)c(C)n(CC(=O)N/N=C/c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)c(=O)c1C#N 103786346 JXZFFNVWBHHIHP-LUOAPIJWSA-N 555.389 3.403 50 10 KGGE C=CCn1c(CNc2ccc(I)cc2)nnc1SCC(=O)N/N=C/c1c(C)nn(C)c1C 105151365 HULVLFBHVCXNND-BHGWPJFGSA-N 564.457 3.274 50 10 KGGE C=CCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCOCC3)cc2)C(C)=C(C#N)C1=O 2314617526 ZXHVPWSDVFOGCZ-UHFFFAOYSA-N 569.643 3.338 50 10 KGGE COc1cc(/C=C(/C#N)C(=O)N2CCOCC2)ccc1OC(=O)CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 207219468 JVDXALOOYBOVRS-SILNSSARSA-N 576.562 3.131 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@H](CBr)C2(CCCC2)C1 2175220837 LXMGSBVNOVRHHC-YWZLYKJASA-N 501.418 3.228 50 10 KGGE CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](C)c1cccc(B(O)O)c1 2285021218 VNYBHSSKXKJZRU-XHCCPWGMSA-N 500.404 3.497 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N[C@@]1(C)C[C@H]2CC[C@H]1C[C@@H]2Br 2380917474 GTGNIDODIKFFLM-VKOMNXFXSA-N 501.418 3.272 50 10 KGGE CCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@H]2C1 39324938 RZRDFODEJHFYPL-MUAVYFROSA-N 504.550 3.269 50 10 KGGE C=CCn1c(CNc2ccc(I)cc2)nnc1SCC(=O)N/N=C/c1cnn(CC)c1 105152147 OOSSEZMCVHTOKX-AUEPDCJTSA-N 550.430 3.140 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/NC(=O)c3cc(I)ccc3O)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 150386515 JSIFUSBSWAZLLJ-CJWWTDALSA-N 664.537 3.425 50 10 KGGE biogenic COc1cc(C=NNC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc(OC)c1OC 1084220210 XDDSKXUHBPCJHS-UHFFFAOYSA-N 540.436 3.026 50 10 KGGE Cc1c(C(=O)NCCCN2CCOCC2)oc2c1C(=NNC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC2 1772747970 UDLWTLSXTJTOFJ-UHFFFAOYSA-N 530.441 3.030 50 10 KGGE CCOC(=O)C1=c2s/c(=C/c3c(F)cccc3Cl)c(=O)n2C(N)=C(C#N)[C@@H]1c1c(F)cccc1Cl 102808611 ZEDJLXJRSNZDCF-JIARHERNSA-N 534.371 3.486 50 10 KGGE COc1ccccc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)Oc2ccc([N+](=O)[O-])cc2F)cc1 1859004301 NATKRNFBBAPYNI-UHFFFAOYSA-N 517.491 3.192 50 10 KGGE Cc1cccn2c(=O)c(C=C(C#N)C(=O)N[C@@H]3CCS(=O)(=O)C3)c(Oc3ccc(C(C)(C)C)cc3)nc12 2296720838 ABTPVSFLQYDKIJ-HXUWFJFHSA-N 520.611 3.303 50 10 KGGE COc1ccccc1O[C@@H](C)C(=O)NNC(=O)COc1ccc(Br)cc1Br 14006712 WRTXWMOUUKEGQF-NSHDSACASA-N 502.159 3.214 50 10 KGGE COCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccc(C)c(Br)c1 100203369 GFASZHXHSGCPTF-UHFFFAOYSA-N 545.253 3.495 50 10 KGGE C=CCOc1c(I)cc(/C=C(\C#N)C(=O)N(C)C)cc1I 1084125074 JCBMZIXQZNIVRZ-IZZDOVSWSA-N 508.097 3.456 50 10 KGGE O=S(=O)(C[C@H](Br)c1ccc(I)c(Br)c1)N1CCOCC1 2145640766 HESCQPHEZHMNPU-NSHDSACASA-N 539.027 3.152 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCN[C@@]1(C(=O)O)CO[C@@]2(CCN(C(=O)OC(C)(C)C)C2)C1 2378000346 CDMYWMHFUYRPJH-FCHUYYIVSA-N 521.702 3.105 50 10 KGGE COc1cc(/C=N/NC(=O)CCCNC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 100869594 QTXICIXJGQEQNX-LQKURTRISA-N 549.496 3.391 50 10 KGGE COc1cc(C(=O)Oc2ccc(C=NNC(=O)COc3ccccc3[N+](=O)[O-])cc2)cc(OC)c1OC 254513043 WYYOFAZNAYCRPB-UHFFFAOYSA-N 509.471 3.369 50 10 KGGE COC[C@]12CCCN1S(=O)(=O)C(=C(O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C2=O 1887561345 QCVBNWQWJCNTDV-NDEPHWFRSA-O 522.583 3.144 50 10 KGGE O=C(c1ccc(Br)cc1I)N1C[C@H](Br)[C@@H]2COC[C@H]21 2142285421 PGVZPPBROLMOIH-JBLDHEPKSA-N 500.956 3.288 50 10 KGGE CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1cccc(B(O)O)c1 2283974545 YTRVKVDATIHBOV-PPHZAIPVSA-N 500.404 3.278 50 10 KGGE CC1(C)CN(S(=O)(=O)CCCCCCN2C(=O)c3ccccc3C2=O)C[C@@H](CBr)O1 2364195416 PQRGTAZNHPATRK-MRXNPFEDSA-N 501.443 3.047 50 10 KGGE CCCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(OC)cc2)cc1Br 14041423 ISFOXPYLCRYFRX-UHFFFAOYSA-N 510.410 3.351 50 10 KGGE CCOC(=O)[C@@H]1CCCN(c2nc3c(C)cccn3c(=O)c2C=C(C#N)S(=O)(=O)c2ccccc2)C1 2296546161 QPDHQTHFBIELFX-LJQANCHMSA-N 506.584 3.121 50 10 KGGE O=S1(=O)C[C@@H](Br)[C@@H](OCc2cc(I)ccc2Br)C1 2319211068 AQNWDTINJRNEEH-MNOVXSKESA-N 509.985 3.131 50 10 KGGE Nn1c(SCCCC(=O)N/N=C/c2ccccc2Cl)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 58989372 YSZIRDIWUYFYRD-SSDVNMTOSA-N 504.916 3.151 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccc(Br)cc2)oc2c1/C(=N/NC(=O)c1cccnc1)CCC2 101067257 BIUOVSWXQUJKOM-YZSQISJMSA-N 510.348 3.291 50 10 KGGE COCCNC(=O)/C(C#N)=C\c1ccc(OC(=O)CCCCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(OC)c1 206490171 HJEOGUMGAZFJDS-CYVLTUHYSA-N 564.551 3.035 50 10 KGGE CCOc1cc(C=NNC(=O)CN2CCOCC2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 1083866652 WQWREDVWYNDCAP-UHFFFAOYSA-N 521.368 3.117 50 10 KGGE N#CC1=C(c2ccccc2)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCOCC3)cc2)C(=O)N([C@H]2CCS(=O)(=O)C2)C1=O 150411467 MCVSUEIXOFFUHB-BEMJDZQPSA-N 709.806 3.477 50 10 KGGE Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/Nc1nnc(SCC(=O)NNC(=O)C(C)(C)C)[nH]1 253573336 RHXZRULSYWJJGF-CVKSISIWSA-N 538.682 3.021 50 10 KGGE CCOc1ccc2nc(SCC(=O)NN=Cc3ccc(OC)c(Cn4cnc([N+](=O)[O-])n4)c3)sc2c1 254874815 LXQYMGPCWFCQRY-UHFFFAOYSA-N 527.588 3.494 50 10 KGGE C=CCn1c(CNc2ccc(I)cc2)nnc1S[C@H](C)C(=O)NN=Cc1cn(C)nc1C 1084226705 HZFXRYZIUYKHQX-OAHLLOKOSA-N 564.457 3.354 50 10 KGGE C[C@@H]1CN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3/C=C(\C#N)C(=O)N3CCOCC3)c2)C[C@@H](C)O1 1554268740 AJPXYGNOMCSLHU-ABEUIXMBSA-N 561.664 3.103 50 10 KGGE CC1CCN(c2ccc(N3C[C@@H](C(=O)N4CCC[C@@H](C(=O)NNc5ccccn5)C4)CC3=O)cc2)CC1 1872962456 TWJJPNMKWTTWHC-YADHBBJMSA-N 504.635 3.053 50 10 KGGE CCOc1cc(C=C(C#N)S(=O)(=O)c2ccc(Br)cc2)ccc1OCC(=O)N1CCOCC1 2042447671 GODVGKMJKZYRLL-UHFFFAOYSA-N 535.416 3.424 50 10 KGGE COCCOc1ccc(C(=O)NNC(=O)COc2ccc(Br)c(C)c2)cc1Br 14661523 GWIOETCXPKXKPP-UHFFFAOYSA-N 516.186 3.385 50 10 KGGE O=C(COc1ccccc1C=NNC(=O)C(=O)NCc1ccc2c(c1)OCO2)Nc1cccc(C(F)(F)F)c1 254699628 JQWGGMTWQIBQJR-UHFFFAOYSA-N 542.470 3.218 50 10 KGGE COCCCNC(=O)C(=O)NN=Cc1ccc(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)o1 1083898327 OBZVTAJOUXGYFC-UHFFFAOYSA-N 561.060 3.235 50 10 KGGE O=C(COc1ccc(Br)cc1)NNC(=S)NC(=O)COc1ccc(Br)cc1Cl 100087253 CHURYNYHYHOFRB-UHFFFAOYSA-N 551.644 3.345 50 10 KGGE COc1ccc(C(=O)NNC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)cc1Br 100132826 ZZGZXMUMEMVRJZ-UHFFFAOYSA-N 536.448 3.440 50 10 KGGE O=C(CN1CCOCC1)NN=Cc1cc(I)cc(I)c1OCc1ccccc1 1084218630 IREYQDPBMLJGKQ-UHFFFAOYSA-N 605.214 3.257 50 10 KGGE N#CSc1ccc(Nc2cc(N3CCN(C(=O)CCN4CCOCC4)CC3)nc(-c3cccnc3)n2)cc1 1868565739 NDQOGFLMBHYFEJ-UHFFFAOYSA-N 530.658 3.226 50 10 KGGE COc1cc(CBr)cc(-n2cnc(I)c2I)n1 2301352475 GAPINTYVCUNFEB-UHFFFAOYSA-N 519.906 3.380 50 10 KGGE COc1cc(C=C(C#N)C(=O)N2CCOCC2)ccc1OC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 2314795679 GRDIKUGLDONSTO-UHFFFAOYSA-N 537.528 3.481 50 10 KGGE COc1cc(C(=O)NNC(=S)NC(=O)c2ccccc2OCCc2ccccc2)cc(OC)c1OC 10510785 PNTYRWMGHYKGIQ-UHFFFAOYSA-N 509.584 3.283 50 10 KGGE CCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cccc(OCCOc3ccccc3)c2)cc1 100162772 RAXXYUXVFDDQMZ-UHFFFAOYSA-N 537.594 3.036 50 10 KGGE O=C(CSc1nnc(N/N=C/c2ccccc2OCc2ccccc2Cl)[nH]1)NNC(=O)C(F)(F)F 104442953 VFHPITRPPZSIBH-YCPBAFNGSA-N 527.916 3.285 50 10 KGGE O=C(NN=CC=NNC(=O)C(O)(c1ccccc1)c1ccccc1)C(O)(c1ccccc1)c1ccccc1 254573800 YIVZOUVPAVKMDJ-UHFFFAOYSA-N 506.562 3.063 50 10 KGGE O=C(CN1CCOCC1)NN=Cc1cc(I)c(OCc2ccccc2F)c(I)c1 1084551639 PMSWPMUNGWRSFA-UHFFFAOYSA-N 623.204 3.396 50 10 KGGE Cc1occc1C(=O)NN=C[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O 2297642576 RTMPFFLJATUAAV-BDTIVRLPSA-N 526.630 3.017 50 10 KGGE Cc1cc(OCC(=O)NC(=S)NNC(=O)COc2ccc(Cl)cc2C)ccc1Br 12573551 YVPKSQDBXOCLJS-UHFFFAOYSA-N 500.802 3.199 50 10 KGGE COCCN1C(=O)C(C#N)=C(C)/C(=C\Nc2c(Br)cc([N+](=O)[O-])cc2Br)C1=O 101235248 NLFADTLWNJHCOG-XYOKQWHBSA-N 514.130 3.271 50 10 KGGE COc1ccc(C(C)=NOCC(=O)NN=C2C(=O)N(CN3CCCC3)c3ccc(Br)cc32)cc1 254441144 MWYGIWNCHKDUBL-UHFFFAOYSA-N 528.407 3.119 50 10 KGGE COCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCOCC3)c2)C(C)=C(C#N)C1=O 2314618099 HHXPOKGAVRZXPJ-UHFFFAOYSA-N 601.685 3.189 50 10 KGGE CC(C)C(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)cc1 14016415 HZXUSEWEAWMCJG-UHFFFAOYSA-N 512.632 3.263 50 10 KGGE Cc1ccccc1C(=O)NN=C[C@]12CC[C@@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O 254316627 JTBXPVNOEVMCSX-YQBBTVNCSA-N 536.669 3.424 50 10 KGGE COc1ccc(OC)c(/C=C/C(=O)NNC(=O)Cn2cnc3sc(C)c(-c4ccccc4)c3c2=O)c1 1860769980 OGXRYFOBPGJLJL-FMIVXFBMSA-N 504.568 3.311 50 10 KGGE CC(=O)Oc1ccc(C[C@H](NC(=O)CCc2nn3c(C)nnc3s2)C(=O)Nc2ccc(SC#N)cc2)cc1 1867045433 HGAWZLUTOZTNSQ-NRFANRHFSA-N 549.638 3.292 50 10 KGGE O=C(NNc1ccccn1)[C@@H]1CCCN(C(=O)[C@@H]2CC(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C2)C1 1872960615 FSSHLJBGPWRJEJ-HUUCEWRRSA-N 509.916 3.489 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=NNC(=O)CCc3ccccc3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 2297642468 IRXHUJRVDQRQOD-PMXLXZIOSA-N 550.696 3.434 50 10 KGGE O=C(O)c1ccc(/C=N/NC(=O)c2ccc(S(=O)(=O)c3ccc(C(=O)N/N=C/c4ccc(C(=O)O)cc4)cc3)cc2)cc1 103756209 UVMFGUFAWOHQCQ-LTTYKRRRSA-N 598.593 3.444 50 10 KGGE CC(C)C[C@H](Oc1c(I)cc(Cl)cc1I)C(=O)NN 695103340 VKFQSZBQUABESE-JTQLQIEISA-N 508.525 3.333 50 10 KGGE COc1ccc(Br)cc1C=NNC(=O)c1nn(Cc2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-] 1083950187 SNHJCJCJAPZIMY-UHFFFAOYSA-N 503.269 3.283 50 10 KGGE O=C(COc1ccc(Cl)cc1)NCCc1ccc(S(=O)(=O)NC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 1859005105 JJQRUEOMRXPMCM-UHFFFAOYSA-N 533.946 3.463 50 10 KGGE CCc1ccc(OCC(=O)NNC(=S)NC(=O)C=Cc2cccc([N+](=O)[O-])c2)c(Br)c1 2313860607 FAVLLIITTVUDFJ-UHFFFAOYSA-N 507.366 3.034 50 10 KGGE O=S1(=O)C[C@@H](I)[C@H](OCc2cc(I)ccc2Cl)C1 2327241114 XWRUUSSOMJLXHL-GHMZBOCLSA-N 512.534 3.062 50 10 KGGE CO[C@@]1(CBr)CCCN(S(=O)(=O)CCCCCCN2C(=O)c3ccccc3C2=O)C1 2364201101 BKXPYWDFAMRSRO-OAQYLSRUSA-N 501.443 3.049 50 10 KGGE O=C(NNc1ccccn1)[C@H]1CCCN(C(=O)[C@H]2CC(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C2)C1 1872960614 FSSHLJBGPWRJEJ-GJZGRUSLSA-N 509.916 3.489 50 10 KGGE COc1ccc(C(=O)NC(=S)NNC(=O)COc2cccc3ccccc23)cc1I 100078859 QPKPFOROSMJGQZ-UHFFFAOYSA-N 535.363 3.168 50 10 KGGE N#C/C(=C/N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 217002686 CVFKTJXJAXMFLL-ATJXCDBQSA-N 501.612 3.087 50 10 KGGE CC(=O)NNC(=O)[C@H](C)Sc1nnc(CNc2ccc(I)cc2)n1-c1ccccc1 253579404 ZOZAASLGYRSOPO-ZDUSSCGKSA-N 536.399 3.132 50 10 KGGE CN(C)c1ccc(C=NNC(=O)CSc2nnc(SCC(=O)NN=Cc3ccc(N(C)C)cc3)s2)cc1 254876727 PEUIAMCCICOYIS-UHFFFAOYSA-N 556.743 3.155 50 10 KGGE CCOC(=O)c1ccc(-c2ccc(C=NNC(=O)[C@H]3CN(S(=O)(=O)c4ccccc4)CCN3S(=O)(=O)c3ccccc3)o2)cc1 725396222 YANXXPLTODCHQQ-MUUNZHRXSA-N 650.735 3.337 50 10 KGGE COc1cccc(C(C)=NNC(=O)CN(c2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccccc2)c1 725436685 VCVWBXTYSJSDIC-UHFFFAOYSA-N 547.637 3.229 50 10 KGGE C=CCn1c(CNc2cccc3ccccc23)nnc1SCC(=O)NN=Cc1c(C)nn(CCO)c1C 1083895109 TZCIBHMXLLPGPP-UHFFFAOYSA-N 518.647 3.277 50 10 KGGE O=C(Cc1c(F)cccc1F)NCc1ccc(S(=O)(=O)NC(=O)Oc2ccc([N+](=O)[O-])cc2F)cc1 1858960728 MFUKINFZGJWNTK-UHFFFAOYSA-N 523.445 3.348 50 10 KGGE N#Cc1cccc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)Oc3ccc([N+](=O)[O-])cc3F)cc2)c1 1859008491 SGPNTUDIUFSGKT-UHFFFAOYSA-N 512.475 3.055 50 10 KGGE O=S1(=O)C[C@H](OCc2cc(I)ccc2Br)[C@@H](Br)C1 2319211071 AQNWDTINJRNEEH-QWRGUYRKSA-N 509.985 3.131 50 10 KGGE O=C(COc1ccc(Br)cc1)NNC(=S)NC(=O)COc1ccc(Cl)cc1Cl 12502441 ZOHAFYRQNBJRBC-UHFFFAOYSA-N 507.193 3.236 50 10 KGGE N#C/C(=C\c1ccc(OCC(=O)O)c(I)c1)C(=O)N1CCN(c2ccccc2)CC1 59332998 FUKYTRBAMCVWKX-SFQUDFHCSA-N 517.323 3.010 50 10 KGGE Cc1ccccc1NCC(=O)N/N=C/c1cc(I)c(O)c(I)c1 100983279 MJUKRXYINHFHSB-DNTJNYDQSA-N 535.123 3.472 50 10 KGGE COC1(OC)[C@@]2(Cl)[C@@H](Cl)[C@@H](Cl)[C@@]1(Cl)[C@@H](C(=O)O)[C@@H]2C(=O)Nc1cccc([N+](=O)[O-])c1 1615948032 BEIGYCBJFWAKAB-YNRISGIPSA-N 502.134 3.037 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccc(F)cc2)oc2c1C(=NNC(=O)Cc1ccc([N+](=O)[O-])cc1)CCC2 1772746364 BGGOXPADWNYCIB-UHFFFAOYSA-N 507.478 3.109 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NC[C@@H]1CCC2(CCC2)[C@@H]1Br 2164513592 KYGKSAREKOOSFV-NQYLQCIDSA-N 501.418 3.274 50 10 KGGE CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)c1ccc(B(O)O)cc1 2285007204 JXVSGGCKSGWEST-UZTOHYMASA-N 500.404 3.497 50 10 KGGE CN1CCN(S(=O)(=O)c2cccc(C(=O)N[C@H](Cc3ccc(F)cc3)C(=O)Nc3ccc(SC#N)cc3)c2)CC1 1866592640 HVBVRCDWJXZTCB-AREMUKBSSA-N 581.695 3.315 50 10 KGGE CC(=O)Oc1ccc(C[C@@H](NC(=O)CC[C@@H]2CCS(=O)(=O)C2)C(=O)Nc2ccc(SC#N)cc2)cc1 1866929388 OXRXZMOBWDZIGK-AUSIDOKSSA-N 529.640 3.066 50 10 KGGE CCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccc(C(=O)OCC)cc1 100193894 NTCPCXAMZRXEBR-UHFFFAOYSA-N 538.420 3.129 50 10 KGGE CCOc1cc(/C=N/NC(=O)c2nonc2C(=O)N/N=C/c2cc(Br)c(O)c(OCC)c2)cc(Br)c1O 164615238 JJAPBTLXCYQOBH-ZZULHHKVSA-N 640.245 3.331 50 10 KGGE O=C(C=Cc1ccc([N+](=O)[O-])cc1)NCc1ccc(S(=O)(=O)NC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 2330162806 OXIZADGOOWINIW-UHFFFAOYSA-N 526.483 3.310 50 10 KGGE Cc1sc(CN(C)C(=O)C2(NC(=O)OCC3c4ccccc4-c4ccccc43)CC2)c(B(O)O)c1C 2341915094 DSOIZIUZOFCFEK-UHFFFAOYSA-N 504.417 3.074 50 10 KGGE Nn1c(SCC(=O)N/N=C/c2ccc(Br)cc2)nnc1-c1ccccc1Br 58989634 NIJCGTAEMRMKLJ-ZVBGSRNCSA-N 510.215 3.426 50 10 KGGE CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cccn2c1C(=O)NN=Cc1cccc(OC)c1 254482775 DAMKAZMVKCVXCH-UHFFFAOYSA-N 519.645 3.388 50 10 KGGE CC(=O)O[C@@H]1O[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 616589874 PNWMRJFXDHQSLQ-USWKJHDZSA-N 504.649 3.262 50 10 KGGE COc1ccc(NC(=O)COc2ccc(C=NNC(=O)[C@H](C)N(c3ccc(OC)cc3)S(C)(=O)=O)cc2)cc1 1084244182 MOFRRPZKJCXSSZ-IBGZPJMESA-N 554.625 3.026 50 10 KGGE CCN(CC)c1ccc(/C=N/Nc2nc(SCC(=O)NNC(=O)c3ccc(Cl)cc3)n[nH]2)cc1 20923313 KPPXTGUXQYUSTB-ZMOGYAJESA-N 501.016 3.304 50 10 KGGE CCCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cc(Br)ccc2OCC)cc1 100196063 XYDMMWHROZQZGH-UHFFFAOYSA-N 538.420 3.129 50 10 KGGE Cc1cccc(C)c1OCC(=O)NCc1ccc(S(=O)(=O)NC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 1858957367 WIBHBWWBZRPNQI-UHFFFAOYSA-N 513.528 3.384 50 10 KGGE O=C(c1cc(Br)ccc1I)N1CCN2C[C@H](Br)C[C@H]2C1 405272076 PCOUZKYHKYKOCJ-MNOVXSKESA-N 513.999 3.347 50 10 KGGE CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NN=Cc2cc(C)n(-c3ccc(C)cc3C)c2C)cc1 1084090489 SHBJWVWTZZNJRG-UHFFFAOYSA-N 509.632 3.440 50 10 KGGE CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1cc(B(O)O)cs1 2269567177 NAGQIFYVWDSEKS-RUZDIDTESA-N 506.433 3.340 50 10 KGGE CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)c1ccc(B(O)O)cc1 2283962759 LPPWOEJPOZQFAL-BATDWUPUSA-N 500.404 3.497 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=NNC(=O)c3ccccc3F)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 2297642611 VOLDYLFKUZIQBG-HWAWHHLPSA-N 540.632 3.254 50 10 KGGE CCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)CCC(=O)OCCCc2ccccc2)cc1 13999403 CYSWHGNYOHUPBR-UHFFFAOYSA-N 512.632 3.407 50 10 KGGE C[C@@H]1[C@H](OC(=O)CCC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@]42OO3 254821383 ZNQOPMBNBKGFCU-ABAUYVFQSA-N 556.656 3.325 50 10 KGGE CC(=O)O[C@@H]1[C@@H](OC(C)=O)O[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H](OC(C)=O)[C@H]1OC(C)=O 616589870 PNWMRJFXDHQSLQ-NQQQLTFYSA-N 504.649 3.262 50 10 KGGE COc1ccc(Br)cc1C=NNC(=O)CCCSc1nnc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1N 1083921732 QNTDXCCCONOZND-UHFFFAOYSA-N 579.393 3.269 50 10 KGGE O=C(NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(F)cc2F)cc1)Oc1ccc([N+](=O)[O-])cc1 1859007492 RKCSPUYUPWSWTB-UHFFFAOYSA-N 505.455 3.323 50 10 KGGE Cc1ccc(C(=O)NC(=S)NNC(=O)c2ccccc2I)cc1I 100083409 FRHFCXNSHPPJQZ-UHFFFAOYSA-N 565.174 3.154 50 10 KGGE O=C(NN=Cc1cccnc1)c1ccc(O[C@H]2OCCO[C@@H]2Oc2ccc(C(=O)NN=Cc3cccnc3)cc2)cc1 254593050 ZMJNMKFBSMIDNC-LOYHVIPDSA-N 566.574 3.161 50 10 KGGE CN1CCN(C(=O)c2cc(Br)ccc2I)[C@H](CBr)C1 699478814 NTPYKKGBMBTUIZ-SNVBAGLBSA-N 501.988 3.205 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCCS(=O)(=O)N1C[C@@]2(CBr)CCC[C@]2(F)C1 2176635466 IUXWNUHPCISKED-SFTDATJTSA-N 501.418 3.372 50 10 KGGE O=C(CNS(=O)(=O)c1ccccc1)N/N=C/c1cc(OCc2ccccc2)ccc1Br 20522779 NDJNTDAQACZJET-ZVHZXABRSA-N 502.390 3.457 50 10 KGGE CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)[C@H](CCCCNC(=O)CCSS(C)(=O)=O)C(=O)OC(C)(C)C 72131284 SGVBCCGPNWYRGM-LJQANCHMSA-N 596.809 3.052 50 10 KGGE in-vitro Cc1cc(Br)cc(Br)c1OCC(=O)NNC(=S)NC(=O)c1cccc([N+](=O)[O-])c1 100077410 IRFIUDYKIQAEPI-UHFFFAOYSA-N 546.197 3.143 50 10 KGGE CC(C)[Si]1(C(C)C)OC[C@@H]2O[C@@H](n3cnc4c(O)nc(N)nc43)[C@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1 253610447 CWVNMKRKFJYCCC-NWUWZPLHSA-N 525.755 3.329 50 10 KGGE CC(C)C[C@H](NC(=O)CCCNC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@H]([C@H]1C)[C@@]24OO3)C(=O)O 504499859 UKEGJFCNVSBHRO-BHMBBZALSA-N 582.691 3.030 50 10 KGGE biogenic COc1ccc(N(CC(=O)NN=Cc2ccc(OCC(=O)NCc3ccco3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 1084575181 QVOMAALMEKLRQO-UHFFFAOYSA-N 636.683 3.346 50 10 KGGE Cc1c(C(=O)NNC(=O)COc2ccc(Cl)cc2Cl)oc2c1C(=NNC(N)=S)CC(C)(C)C2 1772729009 DNHSAUCJGDIHEC-UHFFFAOYSA-N 512.419 3.245 50 10 KGGE COc1cccc(C(=O)NN=C2CCCc3oc(C(=O)NNC(=O)c4ccccc4[N+](=O)[O-])c(C)c32)c1 1772749265 JWCDMZONHCMNFJ-UHFFFAOYSA-N 505.487 3.050 50 10 KGGE COCCOc1ccc(C(=O)NC(=S)NNC(=O)Cc2ccc(Cl)cc2)cc1Br 14662148 KNXNABBGGXWZJJ-UHFFFAOYSA-N 500.802 3.006 50 10 KGGE COC(=O)c1cc(Nc2ncnc(NNC(=O)c3ccccc3Cl)c2[N+](=O)[O-])cc(C(=O)OC)c1 40594087 YMUIEXQEEQDAAH-UHFFFAOYSA-N 500.855 3.112 50 10 KGGE C=C(CC(C)=O)OO[C@H]1[C@H](CO)O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](OOC(=C)CC(C)=O)[C@@H]1OOC(=C)CC(C)=O 1082654995 SDXQQSGAQPILPF-ZEEZOPKCSA-N 595.554 3.120 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccc(F)cc2)oc2c1C(=NNC(=O)c1cncc(Br)c1)CCC2 1772746926 IZGIJDPQDYUGDH-UHFFFAOYSA-N 528.338 3.430 50 10 KGGE CC[C@@](C)(NC(=O)CCS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)Nc1ccc(SC#N)cc1 1866809273 LVILFPOUYLYBOO-HSZRJFAPSA-N 502.618 3.306 50 10 KGGE CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1cc(B(O)O)ccc1F 2285031210 NUHLUNUINOASER-SANMLTNESA-N 504.367 3.075 50 10 KGGE CCCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(OCCC(C)C)cc2)cc1 14037313 QAROTPKMRZLPDI-UHFFFAOYSA-N 501.605 3.393 50 10 KGGE C[C@@H](Cl)CNC(=O)CN1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O 1865895627 WWETZOWXJKMWCX-SCSAIBSYSA-N 784.295 3.445 50 10 KGGE O=C=NCCc1cc(I)cc(I)c1I 1951478005 HYINLFUTKRMYHK-UHFFFAOYSA-N 524.865 3.379 50 10 KGGE COc1ccc(/C=C\C(=O)NNC(=O)COc2ccc(Cl)cc2C)cc1S(=O)(=O)N1CCCCC1 97675807 YPRYQAVLKLIORQ-XFFZJAGNSA-N 522.023 3.071 50 10 KGGE CCCC(=O)Nc1ccc(C(=O)NNC(=O)C2CCC(C(=O)NNC(=O)c3ccc(NC(=O)CCC)cc3)CC2)cc1 100103693 IKVVLEJPZTVHDL-UHFFFAOYSA-N 578.670 3.192 50 10 KGGE Cc1ccc(O[C@H](C)C(=O)NNC(=O)c2ccc(C(=O)NNC(=O)[C@@H](C)Oc3ccc(C)c(C)c3)cc2)cc1C 100273053 VYZPMGZBALLLQJ-FGZHOGPDSA-N 546.624 3.377 50 10 KGGE CCOC(=O)[C@H]1CCCN(c2nc3c(C)cccn3c(=O)c2C=C(C#N)S(=O)(=O)c2ccc(C)cc2)C1 2296546426 YAQVERBIMMRPTL-FQEVSTJZSA-N 520.611 3.429 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=NNC(=O)c3cc(I)ccc3O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 2297642487 JSIFUSBSWAZLLJ-NCRYHCEPSA-N 664.537 3.425 50 10 KGGE C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NNC(=S)NC(=O)CCC(=O)OCCc1ccccc1 14011480 UZGJDFGDTDCUEE-CQSZACIVSA-N 512.415 3.349 50 10 KGGE O=C(N[C@@H](C(=O)N/N=C/c1cc([N+](=O)[O-])ccc1Cl)c1n[nH]c(=O)c2ccccc12)c1ccccc1 27519321 KDCUNMGNJXJZMS-QMPKWXHSSA-N 504.890 3.106 50 10 KGGE CCOc1ccc(NC(=O)CCC(=O)NNC(=S)NC(=O)c2ccc(C)c(I)c2)cc1 100083514 FSLZIWBRTQGOJO-UHFFFAOYSA-N 554.410 3.053 50 10 KGGE COc1ccc(/C=N/NC(=O)c2nonc2C(=O)N/N=C/c2ccc(OC)c(Br)c2)cc1Br 103750943 YGLQRCPGHSTKTQ-WDBPGAOMSA-N 580.193 3.140 50 10 KGGE CCOc1cc(C=NNC(=O)CC[C@H](O)c2ccccc2)cc(I)c1OCC(=O)OC 1084625692 UWRAJIQDVVUSQL-SFHVURJKSA-N 540.354 3.206 50 10 KGGE COc1ccc([C@H](C)NC(=O)C(C#N)=CNc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1OC 2325045104 VFFXWGZTRXMSQK-INIZCTEOSA-N 535.022 3.075 50 10 KGGE O=C(COc1c(Br)cc(F)cc1Br)NNC(=O)Nc1ccc([N+](=O)[O-])cc1 39892005 WBCKDQACBJAVJM-UHFFFAOYSA-N 506.082 3.491 50 10 KGGE O=C(CCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S)NNC(=O)c1ccc(Br)cc1 100055138 PVWAWLWFJXTXGT-LICLKQGHSA-N 534.413 3.230 50 10 KGGE COc1ccc(C2=C(C#N)C(=O)N([C@@H]3CCS(=O)(=O)C3)C(=O)/C2=C/c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 205781667 UKJLJUDJAOWWIS-PUFQGMHOSA-N 739.832 3.485 50 10 KGGE O=C(CNC(=O)c1ccc2c(c1)OCO2)NN=Cc1cc(Br)ccc1OC(=O)/C=C\c1ccco1 252617499 KUGXWHGJQWCJMN-BUCBVTHDSA-N 540.326 3.270 50 10 KGGE CC(C)CCN1C(=O)C(=NNC(=O)CC(=O)NN=C2C(=O)N(CCC(C)C)c3ccccc32)c2ccccc21 254293886 YQRCMGUAKDHGNI-UHFFFAOYSA-N 530.629 3.203 50 10 KGGE COc1cc([C@H]2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccc(C)cc2)ccc1OCCN1CCOCC1 1865687673 XOVACWMCODMULW-SANMLTNESA-N 501.587 3.427 50 10 KGGE Cc1sc(CN(C)C(=O)CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c(B(O)O)c1C 2269565836 GDOBOAJWRBZQFK-UHFFFAOYSA-N 506.433 3.322 50 10 KGGE COc1cc(C=NNC(=O)CNS(=O)(=O)c2ccc(C)cc2)ccc1OC(=O)/C=C\c1ccccc1 254619033 XGLUZDSGBJHZGG-NJARZVPISA-N 507.568 3.051 50 10 KGGE CCC[C@H](NC(=O)c1ccc2c(c1)C(=O)N(CCCN(C)C)C2=O)C(=O)Nc1ccc(SC#N)cc1 1866608219 DPBFOYADAAKFSG-QFIPXVFZSA-N 507.616 3.345 50 10 KGGE O=C(COc1ccc(C=NNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1)NC[C@H]1CCCO1 1084107974 CHQXIONFZNTABN-AREMUKBSSA-N 599.109 3.355 50 10 KGGE COc1ccc(N(CC(=O)NN=C(C)c2ccc(F)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 1084197634 JMEPIYNPYIDFSW-UHFFFAOYSA-N 530.534 3.487 50 10 KGGE COCCNC(=O)Cn1cc(C=C(C#N)C(=O)NCc2cccs2)c2cc(Br)ccc21 2313624460 UCMNOPQIHVQCER-UHFFFAOYSA-N 501.406 3.451 50 10 KGGE O=C(CCCCCN1C(=O)/C(=C2/SC(=S)N(CCCCCC(=O)NNC(=O)c3ccccc3O)C2=O)SC1=S)NNC(=O)c1ccccc1O 150601178 YHIZHBWKAJHQML-QPLCGJKRSA-N 758.926 3.373 50 10 KGGE NNC(=O)c1ccoc1COc1c(I)cc(Cl)cc1I 312574320 JTYMRYFTWQDLKI-UHFFFAOYSA-N 518.476 3.325 50 10 KGGE COc1cc(C(=O)NN=Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc(OC)c1OC 1084239628 PLZXNORIVGHADP-UHFFFAOYSA-N 577.594 3.435 50 10 KGGE O=C(COc1ccccc1Cl)NCc1ccc(S(=O)(=O)NC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 1858957193 MEPVROBIHDLGNK-UHFFFAOYSA-N 519.919 3.421 50 10 KGGE COc1cc(B(O)O)ccc1NC(=O)[C@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21 2285012178 BNHBQSMPMOQLQY-VWLOTQADSA-N 502.376 3.267 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCN[C@]1(C(=O)O)CO[C@@]2(CCN(C(=O)OC(C)(C)C)C2)C1 2378000348 CDMYWMHFUYRPJH-VXKWHMMOSA-N 521.702 3.105 50 10 KGGE C=CCn1c(CCc2ccc(I)cc2)nnc1SCC(=O)NNC(=O)c1ccccc1 253579722 ZYVHBQIAWZXAJQ-UHFFFAOYSA-N 547.422 3.407 50 10 KGGE CCOc1cc(C=NNC(=O)Cn2nnc(-c3ccccc3)n2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 254509376 VTJXECHGRCXGCW-UHFFFAOYSA-N 515.486 3.017 50 10 KGGE CCCCOCCOCCOCCO[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1I 312181286 VFQVRWDUXXGAHR-SJORKVTESA-N 501.402 3.276 50 10 KGGE COc1ccc(N(CC(=O)NN=C(C)c2cccs2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 1084090478 OSICZPSMKAOTIH-UHFFFAOYSA-N 518.573 3.409 50 10 KGGE BrC[C@@H]1CO[C@@H]2CN(Cc3ccc(I)c(Br)c3)C[C@@H]2O1 2377356112 YYZOVNCEOBOXMO-HONMWMINSA-N 516.999 3.417 50 10 KGGE O=C(N/N=C/c1ccc(Cl)cc1)C1=NO[C@H]2COC3(CCN(c4ccc([N+](=O)[O-])cc4)CC3)OC[C@H]12 13470677 USHWITWEJNKPFU-FNDWSXELSA-N 513.938 3.113 50 10 KGGE C[C@@H]1CCNC[C@@H](C(C)(C)C)N1C(=O)OC(=O)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)O 575624107 HBNOURAMPCJGMG-PVSGBFIBSA-N 554.596 3.284 50 10 KGGE CCOC(=O)c1ccc(-c2ccc(C=NNC(=O)CN(c3cc(OC)ccc3OC)S(C)(=O)=O)o2)cc1 1084223604 ZRPKBPORNKEJLE-UHFFFAOYSA-N 529.571 3.057 50 10 KGGE O=C(Cc1ccc([N+](=O)[O-])cc1)NNc1ncnc(NNC(=O)c2ccc(Cl)cc2Cl)c1[N+](=O)[O-] 101493505 COUPRJKYKURSOG-UHFFFAOYSA-N 521.277 3.043 50 10 KGGE CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)cc1 254315888 DCVKALKZVBZPQA-ZMMDWJPZSA-N 501.499 3.311 50 10 KGGE CCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccccc2OCCc2ccccc2)cc1 10510980 UBCLYZUQEGLPFS-UHFFFAOYSA-N 521.595 3.199 50 10 KGGE Nn1c(SCC(=O)N/N=C/c2cc(Br)ccc2O)nnc1-c1ccc(Br)cc1 104768481 QSFCBGMCPIOTDY-ODCIPOBUSA-N 526.214 3.132 50 10 KGGE Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N/N=C/[C@]34CC[C@@H](O)C[C@]3(O)CC[C@@H]3[C@@H]4CC[C@]4(C)[C@H](C5=CC(=O)OC5)CC[C@@]34O)C2)cc1 253530951 KLYYCWJVKBHYCS-VDVVDYIQSA-N 683.868 3.211 50 10 KGGE biogenic COc1cc(C=NNC(=O)CCCNC(=O)c2cc(OC)c(OC)c(OC)c2)cc(Br)c1OC 1772719765 UKKOAFNHTKMZSM-UHFFFAOYSA-N 538.395 3.152 50 10 KGGE COc1ccc2c(c1)C(=NNC(=O)CCCCCNC(=O)c1ccccc1Br)C(=O)N2C 1772720899 WSCGQTJPHFGFLV-UHFFFAOYSA-N 501.381 3.245 50 10 KGGE CCNC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1 2314475858 DLIHYLJKMQIBHF-WOJBJXKFSA-N 519.627 3.380 50 10 KGGE C[Si](C)(C)OC[C@@H]1O[C@H](n2cnc(NC(=O)COc3ccccc3)nc2=O)C[C@@H]1O[Si](C)(C)C 1307209388 PDEQMBRLCVSPPJ-BJLQDIEVSA-N 506.708 3.015 50 10 KGGE CC[C@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](C)c1ccc(B(O)O)cc1 2283987625 LPPWOEJPOZQFAL-DSNGTPCMSA-N 500.404 3.497 50 10 KGGE COc1ccc(C(=O)NNC(=S)NC(=O)C=Cc2ccc(Cl)cc2)cc1I 2313864595 VVPXCILTEWTHDI-UHFFFAOYSA-N 515.760 3.302 50 10 KGGE Cc1c(N(CC(=O)NN=Cc2cc3c(cc2Br)OCO3)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C 1084595577 SHNVDAHRDKPARX-UHFFFAOYSA-N 626.489 3.321 50 10 KGGE CCC(NNC(=O)c1cc(OC)cc(OC)c1)=C1C(=O)N(c2nc3ccccc3s2)N=C1CC(=O)OC 2313958356 WMKHBESZXTYBCK-UHFFFAOYSA-N 523.571 3.178 50 10 KGGE COc1cc(C(=O)NNC(=S)NC(=O)c2cc(Br)ccc2OC(C)C)cc(OC)c1OC 100210857 QWAHMAVKPDTBLV-UHFFFAOYSA-N 526.409 3.211 50 10 KGGE COc1cc(/C=N/NC(=O)CNC(=O)c2ccccc2Cl)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1 100869868 FHHLENXREHKZNO-AMVVHIIESA-N 555.971 3.474 50 10 KGGE COc1ccc(CCNC(=O)C(=O)NN=Cc2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)cc1OC 725394852 GTNLDQIYUJIDED-UHFFFAOYSA-N 538.988 3.184 50 10 KGGE Cc1ccc(C)c(N(CC(=O)NN=Cc2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)S(=O)(=O)c2ccccc2)c1 1084101080 LYDHGEOSJCWVRN-AREMUKBSSA-N 578.691 3.323 50 10 KGGE Cc1nc(I)c(NC(=O)C2CC(Br)C2)c(I)n1 2020154059 OMHSVRZQYICPOE-UHFFFAOYSA-N 521.922 3.106 50 10 KGGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCC2(CCC(Br)CC2)C1 2164496247 JCXUDTXFFJCQDF-VZDHWGDASA-N 501.418 3.370 50 10 KGGE COCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccc(Cl)cc1C 100203274 NILRDVBCXZIORU-UHFFFAOYSA-N 530.828 3.151 50 10 KGGE COc1ccc(OC)c(NC(=O)C(=O)NN=Cc2ccc(OCC(=O)N[C@H](C)c3ccccc3)cc2)c1 725397147 QUOPMMOTQHSHQC-GOSISDBHSA-N 504.543 3.049 50 10 KGGE CCOC(=O)c1ccc(-c2ccc(C=NNC(=O)CN(c3ccc(OCC)cc3)S(C)(=O)=O)o2)cc1 725438456 DERMXTITCCDYDO-UHFFFAOYSA-N 513.572 3.438 50 10 KGGE CCN(CC)c1ccc(C=NNC(=O)Cc2nnc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])s2)cc1 1084485191 OCDQTHLPMHMYFC-UHFFFAOYSA-N 526.535 3.146 50 10 KGGE N#CSc1ccc(NC(=O)[C@@H](CSCc2ccccc2)NC(=O)C[C@@H]2CCS(=O)(=O)C2)cc1 1866586411 JRQAJUYGDFVUGL-GHTZIAJQSA-N 503.671 3.441 50 10 KGGE O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NC(=S)NNC(=O)COc1ccc(Cl)cc1Br 9229872 DGNFJGFFMJTKGO-FPYGCLRLSA-N 513.757 3.125 50 10 KGGE COCCOc1ccccc1C(=O)NNC(=O)COc1ccc(Br)cc1Br 14659158 IMMHSPBONCBYGV-UHFFFAOYSA-N 502.159 3.077 50 10 KGGE CCN(CC)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccccc3Br)n2N)c(O)c1 58991830 JRDJZQXOYSZGTI-WYMPLXKRSA-N 518.441 3.216 50 10 KGGE CC(C)(C)NC[C@H](CCl)OC(=O)[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)O 100075897 MARCOYCSKVPQHB-ZCNNSNEGSA-N 505.951 3.061 50 10 KGGE CC1=C(C#N)C(=O)N(C[C@H]2CCCO2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1 101336945 RFNJDAQWNGHQMA-SECKTWPTSA-N 613.696 3.331 50 10 KGGE CN(CCNC(=O)CCl)C1=C[C@@H]2Oc3cc(N(C)CCNC(=O)CCl)ccc3[C@]3(OC(=O)c4ccccc43)[C@H]2C=C1 306121992 OFLJUXJLIDVVLM-JCAOREMYSA-N 599.515 3.010 50 10 KGGE in-vitro COc1ccc(N(CC(=O)NN=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)S(=O)(=O)c2ccccc2)cc1Cl 1084632863 UKKXYTKNMNSLRR-UHFFFAOYSA-N 588.042 3.439 50 10 KGGE Cc1c(C(=O)NNC(=O)COc2ccccc2)oc2c1C(=NNC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC2 1772750090 XGXKYMGXSZTQDA-UHFFFAOYSA-N 552.403 3.418 50 10 KGGE O=C(NNc1ncnc(N2CCN(c3ccc(F)cc3)CC2)c1[N+](=O)[O-])c1ccc(Cl)c([N+](=O)[O-])c1 40658672 DOPQPNDWZJAELY-UHFFFAOYSA-N 516.877 3.169 50 10 KGGE COc1ccc(CC(=O)NC(=S)NNC(=O)COc2c(C)cc(Br)cc2Br)cc1 100079627 GNUDLJUAAWCQJK-UHFFFAOYSA-N 545.253 3.172 50 10 KGGE CS(=O)(=O)Oc1ccc(C(=NNC(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccc3c(c2)OCCO3)cc1 1088689566 QIJCFWKYQVNTLS-UHFFFAOYSA-N 512.500 3.279 50 10 KGGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)CCC(CCl)CCl 1999488671 VPTCFUQBMYZWRK-UHFFFAOYSA-N 506.493 3.152 50 10 KGGE N#CC(=Cc1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NCc1ccco1 2296846352 DPAJYKPSLQKGRE-UHFFFAOYSA-N 543.605 3.377 50 10 KGGE CC(=O)OCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCOCC3)cc2)C(C)=C(C#N)C1=O 2314620746 UHEZYUSPRBTUTE-UHFFFAOYSA-N 629.695 3.106 50 10 KGGE CCc1ccc(OCC(=O)NNC(=O)c2ccc(OC)c(I)c2)c(Br)c1 100084134 HWZFFZIJBSUXPS-UHFFFAOYSA-N 533.160 3.465 50 10 KGGE CCOCCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc(Cl)cc1Br 100235036 DXRVSBRHOPMXIH-UHFFFAOYSA-N 530.828 3.232 50 10 KGGE CCOC(=O)CN1C(=O)/C(=N\NC(=O)COc2ccc(Br)cc2Br)c2ccccc21 101644749 OZTOHHRRPABPTA-CLCOLTQESA-N 539.180 3.021 50 10 KGGE C[C@@H]1CC[C@@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4 227002448 ZNQOPMBNBKGFCU-VGVXQGJTSA-N 556.656 3.325 50 10 KGGE biogenic O=C(NN=C1C=CC(=NNC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]2[C@H]3C=C[C@@H](C3)[C@@H]12)c1ccc([N+](=O)[O-])cc1 254458842 WWCCEFCAVJYMGZ-DODAUVCRSA-N 500.471 3.383 50 10 KGGE CC(=O)O[C@@H]1O[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 616589866 PNWMRJFXDHQSLQ-ISBRNDMJSA-N 504.649 3.262 50 10 KGGE O=C(CN1CCOCC1)NN=Cc1cc(Br)c(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 1084342475 CRHOHSKPTICBSI-UHFFFAOYSA-N 556.211 3.481 50 10 KGGE O=C(COc1ccc(Br)cc1Br)NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2 1772752231 AIUZLKJQGRKAFB-UHFFFAOYSA-N 501.087 3.378 50 10 KGGE COC(=O)[C@H]1O[C@H](Br)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C 1857784020 GLAKMLRVJQHZBU-QTVXIADOSA-N 523.417 3.153 50 10 KGGE O=C(c1cc(I)ccc1Br)N1C[C@H]2C[C@@]1(CBr)CO2 2094646823 LPKCEQCBFXAFEM-NOZJJQNGSA-N 500.956 3.432 50 10 KGGE CCc1ccc(OCC(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2Br)cc1 100080831 DMPHROGNKRDOGP-UHFFFAOYSA-N 545.253 3.254 50 10 KGGE COCCNC(=O)/C(C#N)=C\c1ccc(OC(=O)CCCCCN2C(=O)c3ccccc3C2=O)c(OC)c1 206489768 PGKFXGCVGJXJSH-SILNSSARSA-N 519.554 3.127 50 10 KGGE O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NN=Cc1ccncc1 1084560080 MPUPBGLKIAKROE-UHFFFAOYSA-N 501.406 3.228 50 10 KGGE CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1cc(C)c(B(O)O)s1 2268646333 YIAKTFBBBHVFMU-FYSMJZIKSA-N 506.433 3.306 50 10 KGGE CCOc1ccc(NC(=O)CCC(=O)NNC(=S)NC(=O)COc2ccc(Cl)cc2Cl)cc1 12502432 BUNBYBSKNAUYRO-UHFFFAOYSA-N 513.403 3.212 50 10 KGGE COc1cc(C(=O)NNC(=S)NC(=O)COc2c(C)cc(Br)cc2Br)cc(OC)c1OC 100081525 OTDBQMFKTYFNGY-UHFFFAOYSA-N 591.278 3.260 50 10 KGGE O=C(CCCC(=O)NNC(=O)COc1ccc(Cl)cc1Br)NNC(=O)COc1ccc(Cl)cc1Br 150392176 URALUAGDTGHWMM-UHFFFAOYSA-N 655.127 3.441 50 10 KGGE CC(C)N1C(=O)C(=NNC(=O)CC(=O)NN=C2C(=O)N(C(C)C)c3ccc(Cl)cc32)c2cc(Cl)ccc21 245284263 RBZUQGLQKBGWGE-UHFFFAOYSA-N 543.411 3.234 50 10 KGGE CC[C@@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(B(O)O)cc1OC 2283966368 UUMHHKKYLYYYNB-WGDIFIGCSA-N 502.376 3.267 50 10 KGGE CC[C@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1ccccc1B(O)O 2283986169 CHWKVEVNZLEFRR-UZTOHYMASA-N 500.404 3.278 50 10 KGGE COC(=O)COc1c(I)cc(C=C(C#N)C(=O)N2CCN(c3ccccc3)CC2)cc1OC 2313568563 WRDANUVKBZGQNT-UHFFFAOYSA-N 561.376 3.107 50 10 KGGE CC(C)(C)NC[C@H](CCl)OC(=O)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)O 33777255 MARCOYCSKVPQHB-UFYCRDLUSA-N 505.951 3.061 50 10 KGGE N#C/C(=C\c1cc(I)c(O)c([N+](=O)[O-])c1)C(=O)N1CCN(c2ccccc2)CC1 59676528 JYBFXNSYDIEYQV-XNTDXEJSSA-N 504.284 3.161 50 10 KGGE CCOCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2Cl)cc1 100233510 XWLPIDHRBQCGIH-UHFFFAOYSA-N 530.828 3.232 50 10 KGGE Nn1c(SCC(=O)NN=Cc2cc(Br)ccc2O)nnc1-c1ccc(Br)cc1 1083880290 QSFCBGMCPIOTDY-UHFFFAOYSA-N 526.214 3.132 50 10 KGGE O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NN=Cc1ccc(O)cc1 1084012848 PWPBIESVIGDCEG-UHFFFAOYSA-N 502.390 3.496 50 10 KGGE Nn1c(SCCCC(=O)NN=Cc2cc(Br)c(O)c(Br)c2)nnc1-c1ccncc1 1084336594 IDGKYLXDYDRZGD-UHFFFAOYSA-N 555.256 3.307 50 10 KGGE Cc1c(C(=O)NCCCN2CCOCC2)oc2c1C(=NNC(=O)c1ccc(Br)cc1)CCC2 1772744033 QLRDOUBFESHLOJ-UHFFFAOYSA-N 517.424 3.273 50 10 KGGE C[C@@H](NC(=O)c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1ccc(SC#N)cc1 1866845046 VBTVVJGWAPHUIA-GDBMZVCRSA-N 515.642 3.301 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=NNC(=O)CCc3ccccc3)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 2297642466 IRXHUJRVDQRQOD-LVYGDIKZSA-N 550.696 3.434 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCCCS(=O)(=O)N[C@@H](CBr)C[C@@H]1CCCO1 2364215845 XJAZACKRCVCWRN-SJORKVTESA-N 501.443 3.095 50 10 KGGE C=CCn1c(CCc2ccc(I)cc2)nnc1S[C@H](C)C(=O)NNC(=O)C(C)C 253567473 KCBXZESHQCBRGQ-CQSZACIVSA-N 527.432 3.138 50 10 KGGE COc1ccc(C=NNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)c(OC)c1 1084621002 KBXOGNZAASAZTH-UHFFFAOYSA-N 538.626 3.046 50 10 KGGE CCCCN1C(=O)C(=NNC(=O)CCNC(=O)c2ccccc2Br)c2cc(OC)ccc21 1772720742 UJRHBFAFFRWDCA-UHFFFAOYSA-N 501.381 3.245 50 10 KGGE COC(=O)[C@@H](c1cccc(Cl)c1)N1CC[C@H](SSCC[C@@H](NC(C)=O)C(=O)O)/C(=C/C(=O)O)C1 1848437624 QSUYEXUNTZSJQT-HZEYQZKKSA-N 531.052 3.000 50 10 KGGE O=S(=O)(Nc1c(I)ncnc1I)c1ccc(CCl)cc1 2177527835 KSXUVLGBEZIXSE-UHFFFAOYSA-N 535.532 3.225 50 10 KGGE COc1ccc(N2CCN(c3nc4ccccn4c(=O)c3C=C(C#N)C(=O)NC3CCCCC3)CC2)cc1 2296846666 OKIPZEXCJBBVTI-UHFFFAOYSA-N 512.614 3.386 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCN[C@]1(C(=O)O)CO[C@]2(CCN(C(=O)OC(C)(C)C)C2)C1 2378000349 CDMYWMHFUYRPJH-YADHBBJMSA-N 521.702 3.105 50 10 KGGE O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/C(Br)=C/c1ccccc1 1473782 OFBBQRCZAJYEPG-MECGSCCCSA-N 570.307 3.293 50 10 KGGE Cc1cc(Br)cc(Br)c1OCC(=O)NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1 100081363 QCGKFVDOZHAESS-UHFFFAOYSA-N 546.197 3.143 50 10 KGGE COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2Br)cc1OC 100083793 HBKJZBOVPMZCAG-XBXARRHUSA-N 573.263 3.343 50 10 KGGE CCC(CBr)(CBr)NS(=O)(=O)CC(C)(C)CN1C(=O)c2ccccc2C1=O 703995535 OKPPQPLCYMZANG-UHFFFAOYSA-N 524.275 3.167 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 1084250187 MCUVEHUZGWESKT-UHFFFAOYSA-N 612.621 3.002 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCC[C@@H]2CC[C@H](Br)C[C@@H]21 2167024987 XAOLIIYOWGXXNI-DQTJMLIDSA-N 501.418 3.369 50 10 KGGE CC[C@@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1sc(B(O)O)cc1C 2268639899 SLHYYKJCZZRGHS-CPJLOUKISA-N 506.433 3.306 50 10 KGGE Cc1ccc(C(=O)NC(=S)NNC(=O)COc2ccccc2C(C)C)cc1I 13980117 KKKFXULADMVHLX-UHFFFAOYSA-N 511.385 3.438 50 10 KGGE CC(=NNC(=O)CSc1nnc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1N)c1ccc2ccccc2c1 1084479922 YLKONSJCDBDJCL-UHFFFAOYSA-N 506.504 3.261 50 10 KGGE COc1ccc(C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)Nc2ccc(SC#N)cc2)cc1S(C)(=O)=O 1866891444 KSPWKDACWFRXGS-OAQYLSRUSA-N 525.608 3.357 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCCCS(=O)(=O)N1CC[C@@H](OCCCBr)C1 2364190684 PMEXSSMDECRTKY-QGZVFWFLSA-N 501.443 3.049 50 10 KGGE CCOC(=O)COc1ccccc1C=NNC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 252599757 DLGFXYWOQVZXDA-BRKFHXITSA-N 516.510 3.458 50 10 KGGE Cc1ccc(Nc2nc(C)c(C(/C=C/c3ccc([N+](=O)[O-])cc3)=NNC(=O)C(N)=O)s2)c([N+](=O)[O-])c1 254826198 XXUHGBMHPDOEBK-JDBMBZHWSA-N 509.504 3.339 50 10 KGGE CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)Nc2ccc(SC#N)cc2)cc1 1866805004 AHFACYJJHRAMJO-RUZDIDTESA-N 566.661 3.454 50 10 KGGE COC(=O)[C@@H](I)CNCc1ccc(I)c(Br)c1 2306231832 NDZVTPUNPXDKQF-JTQLQIEISA-N 523.934 3.120 50 10 KGGE O=C(CP(=O)(CC(=O)N/N=C/c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1)N/N=C/c1cccc([N+](=O)[O-])c1 33353183 KMYIAMYTHPAPGZ-BMNRKXRESA-N 570.886 3.445 50 10 KGGE C[C@H]1CCCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3/C=C(/C#N)C(=O)N[C@H]3CCS(=O)(=O)C3)c2)C1 256025025 MDCMNYYFZCHANK-PBFDUQFTSA-N 593.731 3.170 50 10 KGGE O=C(c1ccc(I)c(Br)c1)N1CCN2C[C@H](Br)C[C@H]2C1 721606898 BCIBKPSHYXOHQM-MNOVXSKESA-N 513.999 3.347 50 10 KGGE O=C(CNC(=O)C(c1ccccc1)c1ccccc1)NN=Cc1ccc(O)c(I)c1 2297710152 ZJWWWPSWOJSOSO-UHFFFAOYSA-N 513.335 3.395 50 10 KGGE Cc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2ccc(OCC(=O)N3CCOCC3)cc2)c2ccc(Br)cc2)cc1 1084149846 IIQVPGLIXNBQTM-UHFFFAOYSA-N 629.533 3.341 50 10 KGGE O=C(CSc1n[nH]c(NN=Cc2cc(Br)c(O)c(Br)c2)n1)NNC(=O)c1ccc(F)cc1 1084214113 SDCIFDZQXWTXGG-UHFFFAOYSA-N 587.229 3.174 50 10 KGGE O=C(CSc1n[nH]c(NN=Cc2ccccc2OCc2ccccc2Cl)n1)NNC(=O)C(F)(F)F 1084562694 VFHPITRPPZSIBH-UHFFFAOYSA-N 527.916 3.285 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccncc2)oc2c1C(=NNC(=O)c1ccccc1Br)CCC2 1772744606 YHFAFOHNLQPMNK-UHFFFAOYSA-N 510.348 3.291 50 10 KGGE N=c1nc(CCCl)[nH]c(=Nc2cc(Br)c(I)c(Br)c2)[nH]1 2151788843 CYCFOQVBNYMBIX-UHFFFAOYSA-N 533.393 3.361 50 10 KGGE Cc1ccc(C(=O)NC(=S)NNC(=O)CCC(=O)Nc2ccccc2Cl)cc1I 100083520 XJRRUWKGDJWRHN-UHFFFAOYSA-N 544.802 3.307 50 10 KGGE COc1ccccc1C(=O)N/N=C1\CCCc2oc(C(=O)NNC(=O)c3ccccc3[N+](=O)[O-])c(C)c21 101600909 NRGKOAWEPAZBRQ-YZSQISJMSA-N 505.487 3.050 50 10 KGGE O=C(NNS(=O)(=O)c1ccc2ccccc2c1)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@@H]12 230040888 NONUTUYRMVMYKN-CFXNPWLASA-N 558.653 3.394 50 10 KGGE CC[C@@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(Cl)c(B(O)O)n1 2268648210 WXLYSQZVAVTCPG-IQMFZBJNSA-N 507.783 3.307 50 10 KGGE O=C(CN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21)NN=Cc1ccc(C(=O)O)cc1 2328662184 GYTRRLFBOVEYNH-UHFFFAOYSA-N 519.355 3.482 50 10 KGGE CCCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(C)c(Br)c2)cc1 14021978 BMUMZDVYPRTRFN-UHFFFAOYSA-N 508.394 3.039 50 10 KGGE COc1ccc2c(c1)C(=NNC(=O)CCCCC(=O)NN=C1C(=O)N(C(C)C)c3ccc(OC)cc31)C(=O)N2C(C)C 1772720060 ANBUBYHYLNKKPI-UHFFFAOYSA-N 576.654 3.115 50 10 KGGE Cc1ccc(S(=O)(=O)N2CCN(C=C(C#N)C(=O)Nc3ccc(I)cc3C)CC2)cc1 2325417810 MZBKXKVWDZHIAW-UHFFFAOYSA-N 550.422 3.261 50 10 KGGE O=C(NNS(=O)(=O)c1ccc2ccccc2c1)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@H]12 33355917 NONUTUYRMVMYKN-VIMOMQNVSA-N 558.653 3.394 50 10 KGGE COCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(Cl)cc2Cl)cc1Br 100201772 AKZQATSOXXYEOR-UHFFFAOYSA-N 551.246 3.496 50 10 KGGE Cc1ccccc1-n1c(SCC(=O)NN=Cc2ccccc2OCC(=O)O)nc2ccccc2c1=O 254841410 NPICNOVWUGADCD-UHFFFAOYSA-N 502.552 3.400 50 10 KGGE CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@@H]3O[C@@H](c4ccc(OC)cc4)O[C@@H]23)N(C)C1 504386037 YJMGLQNIAMOTBS-RPNSWCNHSA-N 543.126 3.159 50 10 KGGE in-vitro O=C(CN1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O)NCCCl 1865895424 SNFDXHSHVABUNV-UHFFFAOYSA-N 770.268 3.056 50 10 KGGE OB(O)c1cc(Oc2c(I)cc(Cl)cc2I)ncc1Cl 2294920636 NFMDQIRKWFFELL-UHFFFAOYSA-N 535.699 3.070 50 10 KGGE C/C(=N\Nc1nc(SCC(=O)NNC(=O)c2ccc(F)cc2)n[nH]1)c1ccc(Br)cc1 20923608 LSZIFGIVYLFCOZ-FOKLQQMPSA-N 506.361 3.096 50 10 KGGE CO[C@]1(NC(=O)CBr)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C([C@H](C)Sc3nn[nH]n3)CS[C@@H]21 255977948 HZPUFYPKSBSUHG-IHPXXTKKSA-N 645.561 3.036 50 10 KGGE O=C(CNC(=O)c1ccc2c(c1)OCCO2)NN=Cc1cc(Br)ccc1OC(=O)C=Cc1ccco1 2295869827 AIJACDHJPZZMNN-UHFFFAOYSA-N 554.353 3.312 50 10 KGGE CCCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(CCN2CCOCC2)C(=O)CCl)cc1OC 97914606 IYVXIESSGHLWAL-VWLOTQADSA-N 510.075 3.374 50 10 KGGE O=C(COc1ccc(Br)cc1Br)NC(=S)NNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 100080838 JHTHNDDKJHUUHI-UHFFFAOYSA-N 566.615 3.488 50 10 KGGE CCCCOc1ccc(C(=O)NC(=S)NNC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc1Br 100313981 QGWDBEOARYVKHK-GOSISDBHSA-N 547.475 3.312 50 10 KGGE COc1cc(/C=C(/C#N)C(=O)N2CCOCC2)ccc1OC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 207219653 GRDIKUGLDONSTO-PGMHBOJBSA-N 537.528 3.481 50 10 KGGE O=C(CCCO)NN=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]12 1084311895 JRNMOFDMVBWKMH-PAHSPFOQSA-N 524.533 3.020 50 10 KGGE CC[C@@](C)(NC(=O)CCS(=O)(=O)c1ccc(OC)c(OC)c1)C(=O)Nc1ccc(SC#N)cc1 1866803886 WXLWNUSXGHYJMQ-HSZRJFAPSA-N 505.618 3.364 50 10 KGGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NC[C@@H]1CC12CCC(Br)CC2 2164497956 RFCANSRGBMMVAT-FBEYSJBJSA-N 501.418 3.274 50 10 KGGE COCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N(C)C)c2)C(C)=C(C#N)C1=O 2314619053 ZDXNIFVKSRYIGX-UHFFFAOYSA-N 545.621 3.028 50 10 KGGE CCOCCCNC(=O)/C(C#N)=C\c1cc(C)n(-c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1C 102989630 XVGZBDLFTJOMLG-PLRJNAJWSA-N 569.728 3.165 50 10 KGGE COc1ccc(C=NNC(=O)C2=NO[C@H](c3c(Br)c4c(c(OC)c3OC)OCO4)[C@@H]2C)c(OC)c1 254514544 UVCBPJWGSCJZPC-ZMZPIMSZSA-N 550.362 3.426 50 10 KGGE COCc1cc(C)nc2sc(C(=O)NN=Cc3ccc(OCC(N)=O)c(OC)c3)c(-n3cccc3)c12 1081098360 RXBWPBVYKZKBMN-UHFFFAOYSA-N 507.572 3.178 50 10 KGGE CCOC(=O)C1=c2s/c(=C/c3ccccc3I)c(=O)n2C(N)=C(C#N)[C@H]1c1ccccc1I 8448487 OTDQHKCCDZGGCS-WAGPWIPHSA-N 681.293 3.110 50 10 KGGE Cc1cc(OCC(=O)NNC(=S)NC(=O)COc2ccc(Cl)cc2C)ccc1Br 12503437 ZYVATHKMTQTYBT-UHFFFAOYSA-N 500.802 3.199 50 10 KGGE CCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)COc2ccc(CC)cc2Br)cc1 13978582 MPXXSSQUDNZXGV-UHFFFAOYSA-N 507.410 3.075 50 10 KGGE O=S(=O)(CI)Nc1ccc(Br)cc1I 2210062612 XLHZQQXCPMUIGP-UHFFFAOYSA-N 501.909 3.188 50 10 KGGE CC[C@@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1cc(C)c(B(O)O)s1 2268653107 YIAKTFBBBHVFMU-VOIUYBSRSA-N 506.433 3.306 50 10 KGGE CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1cc(B(O)O)cs1 2269561558 NAGQIFYVWDSEKS-RUZDIDTESA-N 506.433 3.340 50 10 KGGE CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)c1ccc(B(O)O)cc1 2283970233 LPPWOEJPOZQFAL-BATDWUPUSA-N 500.404 3.497 50 10 KGGE Cc1ccccc1NC(=O)C(=O)NN=C1C[C@H](C(=O)OCC(C)C)C(=NNC(=O)C(=O)Nc2ccccc2C)C[C@@H]1C(=O)OCC(C)C 2297672410 IBSTTZPWSKYDIN-ZEQRLZLVSA-N 662.744 3.250 50 10 KGGE COc1cc(C(=O)NNC(=S)NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc(OC)c1OC 12570104 ZQOPFMCHQRZLOS-JTQLQIEISA-N 502.376 3.122 50 10 KGGE CCn1c(C)nc2cc(C(=O)NN=Cc3c(Sc4nnnn4-c4ccccc4)nc4ccccn4c3=O)ccc21 254396441 PIWDSRQXYMYUAU-UHFFFAOYSA-N 550.608 3.263 50 10 KGGE CCOc1cc(C=C(C#N)C(=O)NCc2ccco2)ccc1OC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O 2314760366 NAHVTYBIBBXBNG-QGZVFWFLSA-N 513.506 3.492 50 10 KGGE N#CC(=CN1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 2324875366 CVFKTJXJAXMFLL-UHFFFAOYSA-N 501.612 3.087 50 10 KGGE Cc1cccc(OCC(=O)NNC(=S)NC(=O)COc2c(C)cc(Br)cc2Br)c1 100081498 KINGYSDFQPTUKX-UHFFFAOYSA-N 545.253 3.308 50 10 KGGE N#Cc1ccccc1OCC(=O)NN=Cc1cc(I)cc(I)c1O 254417530 VKIIFWWKHKXMHK-UHFFFAOYSA-N 547.090 3.002 50 10 KGGE COc1ccccc1N(CC(=O)NN=Cc1cc(OC)c(OC)c(OC)c1)S(=O)(=O)c1ccccc1 1084433428 KMWXSZJKGPHAFA-UHFFFAOYSA-N 513.572 3.067 50 10 KGGE CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N/N=C/c1cc(Br)c(O)c(Br)c1O 1873794814 BVHGWFVETYNPQS-FEQLDZPWSA-N 507.179 3.472 50 10 KGGE O=C(N[C@H]1C[C@H](Br)C1)c1cc(I)cc(I)c1O 2252752179 NJPMBDDJBWIDAK-KBTIHESUSA-N 521.918 3.257 50 10 KGGE O=C(NNc1ncnc(N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-])c1ccccc1Br 40611587 WIYSURKETQQQOH-UHFFFAOYSA-N 512.368 3.226 50 10 KGGE COCCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1=O 101335548 WCNGVNKBMPWNPJ-ZXVVBBHZSA-N 601.685 3.189 50 10 KGGE COc1cc(C=NNC(=O)c2cc(C(=O)NN=Cc3cc(OC)c(OC)c(OC)c3)c(C)nc2C)cc(OC)c1OC 1772721634 WDONDOCJJPZCFO-UHFFFAOYSA-N 579.610 3.278 50 10 KGGE CCCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccc([N+](=O)[O-])cc1 100189121 HYJNTGPGQXTITJ-UHFFFAOYSA-N 525.381 3.251 50 10 KGGE COc1cc(/C=N/NC(=O)CCCSc2nnc(-c3ccccc3Br)n2N)c([N+](=O)[O-])cc1O 104769621 BKESNWYJKVYILZ-FOKLQQMPSA-N 550.395 3.066 50 10 KGGE CC1CCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3/C=C(\C#N)C(=O)N[C@@H]3CCS(=O)(=O)C3)c2)CC1 110557400 RCRDRAGSQFCHIH-OWXSRONMSA-N 593.731 3.170 50 10 KGGE CCOc1cc(C=NNC(=O)CC[C@H](O)c2ccccc2)cc(I)c1OCC(=O)O 1084184884 XMTVMURTPZDXNE-KRWDZBQOSA-N 526.327 3.117 50 10 KGGE C[C@H]1CCc2c(sc3ncn([C@H](C)C(=O)NNC(=O)Cc4ccc(Br)cc4)c(=O)c23)C1 1860771551 ZYZIGGZTZPSWRE-QWHCGFSZSA-N 503.422 3.296 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCC2(CCC(Br)CC2)C1 2164496248 JCXUDTXFFJCQDF-YFYMUDDPSA-N 501.418 3.370 50 10 KGGE CC(=NNC(=O)c1ccccc1NS(=O)(=O)c1cccs1)c1ccc(S(=O)(=O)NC2CC2)cc1 2297635235 USNUHNAVIFDRTN-UHFFFAOYSA-N 518.642 3.144 50 10 KGGE CC1=C(C#N)C(=O)N(C[C@H]2CCCO2)C(=O)C1=Cc1cn(-c2ccccc2)nc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1 2314618660 RFNJDAQWNGHQMA-AREMUKBSSA-N 613.696 3.331 50 10 KGGE O=S1(=O)C[C@@H](I)[C@H](OCc2c(Br)cccc2Br)C1 2318171788 AHJXUGVHZXBJSU-GHMZBOCLSA-N 509.985 3.329 50 10 KGGE O=C(NNc1ncnc(NNC(=O)c2ccccc2Cl)c1[N+](=O)[O-])c1ccc(Cl)c([N+](=O)[O-])c1 40658274 DFSDELHWZZZVTA-UHFFFAOYSA-N 507.250 3.114 50 10 KGGE CCOC(=O)CCC(=O)NC(=S)NNC(=O)COc1ccc2cc(Br)ccc2c1Br 100080292 OXXSFMLOHSXRRY-UHFFFAOYSA-N 561.252 3.109 50 10 KGGE O=C(CCCNC(=O)c1cccc([N+](=O)[O-])c1)N/N=C1\C(=O)Nc2c(Br)cc(Br)cc21 100869553 UYOBUDSMJMZKPH-UHFFFAOYSA-N 553.167 3.102 50 10 KGGE CC(=O)Nc1ccn([C@@H]2O[C@@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]3[C@@H]2O)c(=O)n1 196784291 DQGHXFWTOQROJQ-RYFAJOAYSA-N 527.767 3.416 50 10 KGGE Cc1ccc(N(CC(=O)NN=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)S(=O)(=O)c2ccc(C)cc2)cc1 1084288590 AWBSAMUCKIUOOX-UHFFFAOYSA-N 551.625 3.394 50 10 KGGE C/C(=N/NC(=O)c1ccccc1NS(=O)(=O)c1cccs1)c1cccc(OCC(=O)N(C)C)c1 2059028512 YDMOYWGLABVZMX-JLPGSUDCSA-N 500.602 3.170 50 10 KGGE COC(=O)c1ccccc1N(C)c1ncnc(NNC(=O)c2ccccc2Br)c1[N+](=O)[O-] 40658388 GEVYAUCUPMRYCC-UHFFFAOYSA-N 501.297 3.459 50 10 KGGE CCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)CNS(=O)(=O)c3ccccc3)cc2OCC)cc1 254749356 CSZUSKSXOYBLNC-UHFFFAOYSA-N 525.583 3.132 50 10 KGGE Cc1ccc(C)c(OCC(=O)NCCc2ccc(S(=O)(=O)NC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)c1 1859004833 PNNUOBHFUZRFKH-UHFFFAOYSA-N 527.555 3.427 50 10 KGGE CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)c1ccc(B(O)O)cc1 2285035685 JXVSGGCKSGWEST-PPHZAIPVSA-N 500.404 3.497 50 10 KGGE COc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(C)c(Br)c2)cc1Br 12573176 VRGNSUDYDUDLCS-UHFFFAOYSA-N 501.200 3.478 50 10 KGGE COc1ccc(C(=O)NNC(=O)c2ccc(C)c(I)c2)cc1I 100065023 FRMJPHZGHBMXLF-UHFFFAOYSA-N 536.107 3.288 50 10 KGGE CCN(CC)c1ccc(C=NNC(=O)CCCSc2nnc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)c(O)c1 1084201060 HCCJNPVQFDJXFE-UHFFFAOYSA-N 557.593 3.050 50 10 KGGE COc1cc(C(=O)NN=Cc2cc(Br)c(N3CCOCC3)o2)ccc1I 1084407575 BDPIEGICFYWZIA-UHFFFAOYSA-N 534.148 3.256 50 10 KGGE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@]2(F)CCC[C@]2(CBr)C1 2176638291 ZHPXSSSKEFVGTG-LEWJYISDSA-N 501.418 3.228 50 10 KGGE O=C(C=Cc1cccs1)NC(=S)NNC(=O)COc1ccc(Br)cc1Br 2313620025 JJDZSGUZOMNNRN-UHFFFAOYSA-N 519.240 3.387 50 10 KGGE Cc1ccc(OCC(=O)NC(=S)NNC(=O)COc2ccc3ccccc3c2)c(Br)c1 12571055 JYAPXXBYWXFCNJ-UHFFFAOYSA-N 502.390 3.390 50 10 KGGE COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CCNC(=O)c3cc(OC)c(OC)c(OC)c3)cc2OC)cc1OC 100869825 WPKARAVMXIDTME-VTNSRFBWSA-N 595.605 3.228 50 10 KGGE CCOC(=O)[C@@H]1CCCN(C(=O)CCC(=O)O[C@@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@]53OO4)C1 253624513 BAICKPYTNGBMML-VGZZNGLLSA-N 523.623 3.320 50 10 KGGE CCOc1cc(C=NNC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC(=O)c1ccc(OC)c(OC)c1 1772720375 MCGSFRLUYHCFLT-UHFFFAOYSA-N 595.605 3.228 50 10 KGGE CN(C[C@H](Br)COCc1ccccc1)S(=O)(=O)CCCCN1C(=O)c2ccccc2C1=O 1916332866 LTMGNNPOVQOCGH-IBGZPJMESA-N 523.449 3.305 50 10 KGGE Cc1cc(CN(C)C(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)sc1B(O)O 2268682117 ZSMHDAPWDQYFBA-XMMPIXPASA-N 506.433 3.258 50 10 KGGE CCOc1cc(/C=N/NC(=O)CNC(=O)c2ccccc2)ccc1OC(=O)c1ccc(OC)c(OC)c1 33959199 FOMSXJVDFWNXCW-MUFRIFMGSA-N 505.527 3.202 50 10 KGGE CN(CCNC(=O)CCl)C1=C[C@H]2Oc3cc(N(C)CCNC(=O)CCl)ccc3[C@@]3(OC(=O)c4ccccc43)[C@H]2C=C1 100369554 OFLJUXJLIDVVLM-AJYOTADPSA-N 599.515 3.010 50 10 KGGE in-vitro COc1ccc(C2=C(C#N)C(=O)N([C@@H]3CCS(=O)(=O)C3)C(=O)/C2=C\c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 150411085 QXAGQOADQHFCCL-XKLDMDDMSA-N 739.832 3.485 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccc(Br)cc2)oc2c1C(=NNC(=O)c1ccncc1)CCC2 1772746767 ZXQCKDHRQKYFAH-UHFFFAOYSA-N 510.348 3.291 50 10 KGGE N#CC1=C(c2ccccc2)C(=Cc2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCOCC3)c2)C(=O)N([C@H]2CCS(=O)(=O)C2)C1=O 2314646808 PCWFDELSFABPJA-LJAQVGFWSA-N 709.806 3.477 50 10 KGGE COc1cc(C(NC(=O)CI)NC(=O)CI)ccc1OCCC(C)C 100916987 ZHLWHFXMXUGECD-UHFFFAOYSA-N 574.197 3.221 50 10 KGGE CCOc1ccc(CC(=O)NCc2ccc(S(=O)(=O)NC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)cc1 1858956074 HDPCUFMPSYDJGQ-UHFFFAOYSA-N 513.528 3.330 50 10 KGGE O=C(C=Cc1ccco1)NCCc1ccc(S(=O)(=O)NC(=O)Oc2ccc([N+](=O)[O-])cc2F)cc1 2330935819 YHOFSIBLFVOGLS-UHFFFAOYSA-N 503.464 3.176 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCC[C@H](Br)[C@@H]1C(F)(F)F 2370251465 BMHZSTNDTCHUMP-VBQJREDUSA-N 515.323 3.131 50 10 KGGE COCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(C(C)C)cc2)cc1Br 14662086 PFKBRXRKYZREPQ-UHFFFAOYSA-N 524.437 3.312 50 10 KGGE O=C(COc1ccccc1)N/N=C\c1cc(I)c(O)c(I)c1 105503489 YRXPSGAZSOWGMU-LSCVHKIXSA-N 522.080 3.131 50 10 KGGE CCOc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2-c2ccccc2)ccc1OCc1ccc(C(=O)OC)o1 254670373 SUMKBOLKVYCEHL-UHFFFAOYSA-N 572.538 3.021 50 10 KGGE Cc1ccc(CN(Cc2ccc(C=NNC(=O)C(=O)NCc3cccnc3)o2)S(=O)(=O)c2ccc(C)cc2)cc1 1084082096 KFPJEMMNKQPPCG-UHFFFAOYSA-N 559.648 3.449 50 10 KGGE O=C(NC[C@@H]1C[C@@H]1Br)c1cc(I)cc(I)c1O 1910123830 ZJXKTFUTCHNYLD-XNCJUZBTSA-N 521.918 3.115 50 10 KGGE CC(C)(C)[C@@]1(CBr)CCN(S(=O)(=O)C[C@](C)(F)CN2C(=O)c3ccccc3C2=O)C1 2164486267 FKLNGIOLHMIAPT-NHCUHLMSSA-N 503.434 3.474 50 10 KGGE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CC[C@](CBr)(C(F)(F)F)C1 2167690855 XNXZXGZLGOZMKF-GOSISDBHSA-N 511.360 3.288 50 10 KGGE CC[C@@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(OC)c(B(O)O)c1 2365288206 KSHZCBGXJSBXEF-WGDIFIGCSA-N 502.376 3.267 50 10 KGGE Cc1ccc(OCC(=O)NC(=S)NNC(=O)COc2cccc3ccccc23)c(Br)c1 12571159 VTYBMTZOSDTXBH-UHFFFAOYSA-N 502.390 3.390 50 10 KGGE C=CCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O 101231095 ANSNNBLLUYWHKE-NLRVBDNBSA-N 569.643 3.338 50 10 KGGE COc1cc(/C=C(\C#N)C(=O)N2CCOCC2)ccc1OC(=O)CCCCCN1C(=O)c2ccccc2C1=O 101831087 VGYHIFKDLDKLLI-HEHNFIMWSA-N 531.565 3.223 50 10 KGGE C[C@@H](OC(=O)CN1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)C(=O)c1cccc(Cl)c1 102531212 ZJSPIIMPGSCDAA-KOQLXHKWSA-N 547.627 3.232 50 10 KGGE CC1(C)[C@]2(C(=O)NNC(=O)[C@]34CC[C@](C)(C(=O)[C@H]3Br)C4(C)C)CC[C@@]1(C)C(=O)[C@@H]2Br 256020065 VBSPRTZZSUWMTI-YOQAMLEQSA-N 546.300 3.452 50 10 KGGE Cc1nc(I)c(I)n1C[C@H](O)Cc1nc(CCl)cs1 2139720597 WCCQEMIKOJBORI-MRVPVSSYSA-N 523.565 3.200 50 10 KGGE COc1cc(/C=N/NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)c(Br)c(Br)c1O 100328353 VIVXPBGBEIQRCR-HCGXMYGOSA-N 565.182 3.058 50 10 KGGE N#C/C(=C/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 216490247 SOOJNAITFMSUSB-ATJXCDBQSA-N 501.612 3.087 50 10 KGGE COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)NN=Cc2c(Cl)cccc2Cl)c(OC)c1 252640687 YWKLENQHKPYPQM-OAQYLSRUSA-N 521.357 3.332 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2ccc(N(C)C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 1084510881 IJLLBSVYVAITLS-UHFFFAOYSA-N 526.615 3.124 50 10 KGGE O=C(N[C@H](C(=O)N/N=C/c1cc([N+](=O)[O-])ccc1Cl)c1n[nH]c(=O)c2ccccc12)c1ccccc1 27519319 KDCUNMGNJXJZMS-ZUICHYAESA-N 504.890 3.106 50 10 KGGE COc1ccc(C=NNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1[N+](=O)[O-] 1084248015 YITWROKGWIBFQU-UHFFFAOYSA-N 500.508 3.397 50 10 KGGE C/C=C(\C)C(=O)O[C@@H]1CC[C@](O)(CCl)[C@@]2(COC(C)=O)[C@@H]1[C@@](C)(C[C@H](O)C1=CC(=O)OC1)[C@@H](C)C[C@H]2OC(C)=O 1616184177 CWWDVANTGWQWKM-AMEVCKOKSA-N 585.090 3.006 50 10 KGGE COc1ccccc1C(=O)NCc1ccc(S(=O)(=O)NC(=O)Oc2ccc([N+](=O)[O-])cc2F)cc1 1858955550 XWGWLMKKEAUGQE-UHFFFAOYSA-N 503.464 3.150 50 10 KGGE OB(O)c1cc(Br)cnc1Sc1cc(I)ccc1Br 2338411989 WBXCGMXOVWOWKL-UHFFFAOYSA-N 514.773 3.042 50 10 KGGE N#C/C(=C\c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCCC2)c1)C(=O)N1CCOCC1 35044754 VMLBHIBGZIISKD-OQKWZONESA-N 517.611 3.090 50 10 KGGE N#C/C(=C/c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCCCCC2)c1)C(=O)N[C@H]1CCS(=O)(=O)C1 101014384 BDJFXZADDQDXDT-PBMMVTTKSA-N 593.731 3.314 50 10 KGGE N#C/C(=C\c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCCCCC2)c1)C(=O)N[C@H]1CCS(=O)(=O)C1 110559114 BDJFXZADDQDXDT-QXHVWWCLSA-N 593.731 3.314 50 10 KGGE CC(C)(C)c1cc(Br)ccc1OCC(=O)NNC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 13623278 COGAGQMHAUCPIR-KRWDZBQOSA-N 502.409 3.322 50 10 KGGE COc1cc(/C=C(\C#N)C(=O)N2CCOCC2)ccc1OC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 101830517 CPCXDEGQNULHAH-QAHUDSGCSA-N 565.582 3.274 50 10 KGGE COC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@H](NC(=O)OC)C(C)C)C(C)C 150338978 VYMKRRDHEOUFPR-OKDNLZPVSA-N 676.815 3.431 50 10 KGGE CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1cc(B(O)O)cs1 2268647485 ZGBDTVSWURMDOH-GKVSMKOHSA-N 506.433 3.340 50 10 KGGE O=C(NNc1ncnc(NNC(=O)c2ccc(Br)cc2)c1[N+](=O)[O-])c1ccc(Cl)cc1 40657790 OQOFNEUHIORSHS-UHFFFAOYSA-N 506.704 3.315 50 10 KGGE COCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(C)c(Br)c2)cc1Br 100201923 JLFVVLACTVBPDU-UHFFFAOYSA-N 545.253 3.495 50 10 KGGE COc1cc([C@H]2NC(=O)NC(C)=C2C(C)=O)ccc1OCC(=O)NN=Cc1ccc(OCC(=O)Nc2ccccc2)c(OC)c1 254836846 UVGOXHAMWONWDP-WJOKGBTCSA-N 615.643 3.467 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2ccc(OCC(=O)N3CCCCC3)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 1083885820 JLOIZXOAUNGLAO-UHFFFAOYSA-N 639.687 3.349 50 10 KGGE CC[C@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1scc(C)c1B(O)O 2268639800 RZDJPJPUUHOVTN-IVCQMTBJSA-N 506.433 3.306 50 10 KGGE CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1sc(C)c(C)c1B(O)O 2339938895 OWDWUZJOVOONIZ-HSZRJFAPSA-N 506.433 3.320 50 10 KGGE COc1cc([C@@H]2C(C#N)=C(N)Oc3cc(C)n(CCc4c[nH]cn4)c(=O)c32)cc(Br)c1OC 18201159 CPSBKFDRDIETAH-LJQANCHMSA-N 512.364 3.120 50 10 KGGE C/C(=N\NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccc(C)cc1 20073932 SOYCJSDNGSYRKI-JEWPKMHUSA-N 505.487 3.399 50 10 KGGE COCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N(C)C)cc2)C1=O 101335226 PBLFDVKTTXAUKG-LFVJCYFKSA-N 545.621 3.028 50 10 KGGE CCCOc1c(I)cc(I)cc1/C=C(/C#N)c1nn(CCO)c(N)c1C#N 102036082 FPFFSBKBQPCZAZ-SDQBBNPISA-N 589.175 3.391 50 10 KGGE Cc1ccc(S(=O)(=O)O[C@H](CCl)[C@@H]2O[C@@H]3OC(C)(C)O[C@H]3[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1 309819229 OYWHRUKJDDCBEY-OQEHDIDLSA-N 547.047 3.267 50 10 KGGE O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2 1083859550 YGLOEHDKUAFMBH-UHFFFAOYSA-N 503.500 3.209 50 10 KGGE C[C@H]1CCc2c(sc3nnn(CC(=O)NN=C4C(=O)N(Cc5ccccc5)c5ccccc54)c(=O)c23)C1 1772760233 CSRYBVOKAQSPNL-INIZCTEOSA-N 512.595 3.045 50 10 KGGE Cc1nnc([C@@H](CC(=O)N[C@@H](CO)C(=O)Nc2ccc(SC#N)cc2)c2cccc(Br)c2)o1 1867033034 IUPQPQABGSWPNA-OALUTQOASA-N 530.404 3.352 50 10 KGGE CCN(CC)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2C=C(C#N)C(=O)N2CCOCC2)c1 2297469237 LVDCILLHUJJNIR-UHFFFAOYSA-N 519.627 3.336 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCCCS(=O)(=O)N1C[C@@H](Br)[C@H](Br)C1 2301104566 JZFCHNHENURIGF-HZPDHXFCSA-N 522.259 3.015 50 10 KGGE COCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)CCCCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(OC)c1 101696439 HJEOGUMGAZFJDS-XDJHFCHBSA-N 564.551 3.035 50 10 KGGE CCN(CC)c1c(/C=N/Nc2nnc(S[C@H](C)C(=O)NNC(=O)C3CCC3)[nH]2)c(C)nn1-c1ccccc1 253573704 RSWDWEROJBJQPS-CIRUFVMISA-N 538.682 3.019 50 10 KGGE Cc1ccc(OCC(=O)NN=Cc2cc(I)cc(I)c2O)cc1 254626579 HOFFLUAKDDATJQ-UHFFFAOYSA-N 536.107 3.439 50 10 KGGE CN(CCNC(=O)CCl)C1=C[C@@H]2Oc3cc(N(C)CCNC(=O)CCl)ccc3[C@@]3(OC(=O)c4ccccc43)[C@@H]2C=C1 306121990 OFLJUXJLIDVVLM-BWQBABIRSA-N 599.515 3.010 50 10 KGGE in-vitro COc1ccc2c(c1)C(=NNC(=O)CNC(=O)c1ccccc1Br)C(=O)N2CCC(C)C 1772719838 BCZVVWCNYCZQSL-UHFFFAOYSA-N 501.381 3.101 50 10 KGGE COc1ccc(C(=O)Nc2ccccc2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NNC(=O)c2ccc(OC)c(OC)c2)cc1 6924816 MEBMOHNTPCMYGX-MHZLTWQESA-N 612.639 3.473 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/NC(=O)Cc3ccc(F)cc3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 118920618 ZVUGNPRMQLKNSZ-QMFPNFSKSA-N 554.659 3.183 50 10 KGGE biogenic C[C@H]1CCc2c(sc3ncn([C@@H](C)C(=O)NNC(=O)Cc4ccc(Br)cc4)c(=O)c23)C1 1860771552 ZYZIGGZTZPSWRE-STQMWFEESA-N 503.422 3.296 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCCS(=O)(=O)NC1(CCBr)CCSCC1 2089708221 XDRPYDYJILMAQS-UHFFFAOYSA-N 503.484 3.423 50 10 KGGE CC[C@@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1csc(B(O)O)c1 2268652665 VZYAZEMYCOHOPG-NSYGIPOTSA-N 506.433 3.340 50 10 KGGE COc1ccc(NC(=O)[C@H](CC(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1B(O)O 2365292519 UPUGSBSLMIBJRB-VWLOTQADSA-N 502.376 3.267 50 10 KGGE COCCOc1ccc(Br)cc1C(=O)NNC(=O)COc1ccc(Br)c(C)c1 14662598 XHAHCCWKCTYWTQ-UHFFFAOYSA-N 516.186 3.385 50 10 KGGE CC1=C(C#N)C(=O)N(C[C@H]2CCCO2)C(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 214325033 SGQWBXJIOIWRKU-JQXKRNIHSA-N 613.696 3.331 50 10 KGGE CCc1cc(C=NNC(=O)c2ccc([N+](=O)[O-])cc2)c(O)c(C=NNC(=O)c2ccc([N+](=O)[O-])cc2)c1 252614116 JGHTVTKSFRQXPZ-UHFFFAOYSA-N 504.459 3.299 50 10 KGGE C/C=C(\C)C(=O)O[C@@H]1CC[C@](O)(CCl)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@@H](O)C3=CC(=O)OC3)[C@@H]12 299817450 CWWDVANTGWQWKM-FFJGWAKOSA-N 585.090 3.006 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2cccc(OC)c2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 1084630269 JEYTYXAVVRJWBM-UHFFFAOYSA-N 510.572 3.008 50 10 KGGE CC1=C(C#N)C(=O)N(C[C@H]2CCCO2)C(=O)C1=Cc1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 2314618717 SGQWBXJIOIWRKU-AREMUKBSSA-N 613.696 3.331 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCN[C@]1(C(=O)O)C[C@@H]2OCCN(C(=O)OC(C)(C)C)[C@@H]2C1 2377097679 DHFQKQFKOOVAAL-VVBPWWLESA-N 521.702 3.104 50 10 KGGE COC(=O)[C@@H](Cc1nc2ccc(Cl)cc2nc1O)/C(=N/NC(=O)c1ccncc1)C(=O)Nc1ccccc1OC 108871260 GGLLQGHUUOXORB-WCEZJKSQSA-N 562.970 3.149 50 10 KGGE C#Cc1cccc(COCCOCCOCCOCCOCCOCCOCCOCCOC(=O)Oc2ccc([N+](=O)[O-])cc2)c1 2060424968 TVLCZVZAXBAWGQ-UHFFFAOYSA-N 649.690 3.425 50 10 KGGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@@H]2C[C@H](CBr)C[C@@H](C2)C1 2369313721 GFDNESSVUGKUJW-DXEZIKHYSA-N 501.418 3.084 50 10 KGGE O=C(NCc1ccccn1)C(=O)NN=Cc1ccc(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)o1 1083902690 KVWCTMPCNBDORI-UHFFFAOYSA-N 566.039 3.486 50 10 KGGE CCC[C@H](NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccc(SC#N)cc1 1866908608 KFHAIGUPRJWCNR-NOZRDPDXSA-N 555.726 3.106 50 10 KGGE O=C1NC(=S)N(c2ccc(Cl)c(Cl)c2)C(=O)C1=CNNC(=O)c1ccc(Br)cc1 2042447168 CRIZHFOOCPEROZ-UHFFFAOYSA-N 514.188 3.322 50 10 KGGE O=C(CCC(=O)Nc1ccccc1)NNC(=S)NC(=O)COc1ccc(Br)cc1Br 100080733 YOTZZVQMKFFSLB-UHFFFAOYSA-N 558.252 3.031 50 10 KGGE C[C@H](SCc1ccccc1)C(=O)NN=C1C(=O)N(CCN2C(=O)c3ccccc3C2=O)c2ccccc21 1084141110 JUYWJXUOBPGLLY-SFHVURJKSA-N 512.591 3.472 50 10 KGGE CC[C@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1cc(B(O)O)ccc1OC 2283958995 GZWOTXAQGYGGDP-MRDQGFSESA-N 502.376 3.267 50 10 KGGE Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NN=C[C@]34CC[C@H](O)C[C@]3(O)CC[C@@H]3[C@@H]4CC[C@]4(C)[C@H](C5=CC(=O)OC5)CC[C@@]34O)C2)cc1 2297642507 KLYYCWJVKBHYCS-VGYZKVSXSA-N 683.868 3.211 50 10 KGGE COc1cc(C(=O)N/N=C2/C(=O)N(CC(=O)Nc3ccc(C)cc3)c3ccccc32)cc(OC)c1OC 59147800 ROFFNCQXAOSSPE-RMLRFSFXSA-N 502.527 3.140 50 10 KGGE N#CC1=C(c2ccccc2)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCOCC3)cc2)C(=O)N([C@H]2CCS(=O)(=O)C2)C1=O 205775065 MCVSUEIXOFFUHB-NYRFQVNLSA-N 709.806 3.477 50 10 KGGE CC[C@H](C)[C@H](NC(=O)CCCNC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@H]([C@H]1C)[C@@]24OO3)C(=O)O 504347745 MKLSGYFZQOELAG-JQPXEOQBSA-N 582.691 3.030 50 10 KGGE biogenic O=C(NN=Cc1cc(Br)cc([N+](=O)[O-])c1O)c1ccc(I)c(O)c1 1084335937 LVFIBRRCCWPQOB-UHFFFAOYSA-N 506.050 3.137 50 10 KGGE CC1=C(C#N)C(=O)N(C)C(=O)C1=CNc1cccc2c(NC=C3C(=O)N(C)C(=O)C(C#N)=C3C)cccc12 2297321850 RXMZRROQFFYBPR-UHFFFAOYSA-N 506.522 3.109 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=NNC(=O)Cc3ccccc3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 2297642478 JESBVNUXTAATBJ-GROBKTNISA-N 536.669 3.044 50 10 KGGE CC(C)(C)c1ccc(C(=O)NC(=S)NNC(=O)CCC(=O)NCc2ccccc2)cc1Br 13977081 CXTDTGAYNHAAIP-UHFFFAOYSA-N 519.465 3.479 50 10 KGGE C[C@@H]1CCc2c(sc3nnn(CC(=O)N/N=C4\C(=O)N(Cc5ccccc5)c5ccccc54)c(=O)c23)C1 19651410 CSRYBVOKAQSPNL-XSGRYQSNSA-N 512.595 3.045 50 10 KGGE O=C(COc1ccc(Cl)cc1Cl)NNC(=S)NC(=O)c1ccccc1I 100076876 AGTZVIDCZNDRKN-UHFFFAOYSA-N 524.167 3.313 50 10 KGGE COCCn1c(C)cc2c(c1=O)[C@@]1(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc31)C(C#N)=C(N)O2 39918741 HTUPBDPRJDFGDO-MHZLTWQESA-N 502.958 3.376 50 10 KGGE CCCn1c(C)cc(/C=C(/C#N)C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1C 103071543 NVDVVNNSHDSRJH-QNGOZBTKSA-N 533.050 3.152 50 10 KGGE CCOc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCC(C)CC2)ccc1OCc1cccc(F)c1 254867311 FKWLSHLRDMWGEW-UHFFFAOYSA-N 577.621 3.345 50 10 KGGE COc1cc(C=NNC(=O)CCCNC(=O)c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 1772719654 JENUOPBCPLWFGR-UHFFFAOYSA-N 549.496 3.391 50 10 KGGE COc1ccc(C(=O)NNC(=O)CCC(=O)Nc2cccc(Cl)c2C)cc1I 12574817 SEBPUVANKSKPFG-UHFFFAOYSA-N 515.735 3.442 50 10 KGGE CCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cc(Br)ccc2OCC(C)C)cc1 100209351 GJTZFLKSPGUHPV-UHFFFAOYSA-N 552.447 3.375 50 10 KGGE COc1cc(C=NNC(=O)c2c(-c3ccccc3)nnn2-c2nonc2N)ccc1OCc1ccccc1 254449991 QDOIURBAVJZROR-UHFFFAOYSA-N 510.514 3.251 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=NNC(=O)Cc3ccc(F)cc3)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 254739771 ZVUGNPRMQLKNSZ-QCYRITFJSA-N 554.659 3.183 50 10 KGGE CCOc1ccc([C@H](O)CCC(=O)NN=Cc2cc(I)c(OCC(=O)OC)c(OC)c2)cc1 1084218932 FRLNAOYLWTYIHY-LJQANCHMSA-N 570.380 3.214 50 10 KGGE ClCc1nc(-n2cnc(I)c2I)ncc1Br 1936824163 UUZKETKTQKMHCQ-UHFFFAOYSA-N 525.313 3.373 50 10 KGGE C=CC[C@@]1(CBr)CCCN(S(=O)(=O)C[C@@](C)(F)CN2C(=O)c3ccccc3C2=O)C1 2287851785 DQIYZLQAIAHEEU-SFTDATJTSA-N 501.418 3.394 50 10 KGGE O=S1(=O)C[C@@H](I)[C@H](OCc2cc(Br)cc(Br)c2)C1 2315463808 UUUFUNZOTMCTQP-GHMZBOCLSA-N 509.985 3.329 50 10 KGGE COc1ccc(Br)cc1C=c1sc2n(c1=O)C(N)=C(C#N)[C@@H](c1cc(Br)ccc1OC)C=2C#N 254494938 RJJADXABHHGLON-OAQYLSRUSA-N 600.292 3.403 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2cccc(OC3CSC3)c2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 254712711 HGPYHUASVABKHU-UHFFFAOYSA-N 568.677 3.493 50 10 KGGE COc1cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)ccc1OCC(=O)NN=Cc1ccc(OCC(=O)Nc2ccccc2)c(OC)c1 254836843 UVGOXHAMWONWDP-HKBQPEDESA-N 615.643 3.467 50 10 KGGE COc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2ccccc2C(=O)O)c2cc(Cl)ccc2OC)cc1OC 725419452 ZWCWDOZFOGSTMO-UHFFFAOYSA-N 562.000 3.410 50 10 KGGE COc1ccc(-c2ccc(C(=O)NNC(=O)c3ccc4c(c3)C(=O)N(C(C)C)C4=O)c(C)n2)cc1OC 1865759243 PRNUJFSLNSTQHO-UHFFFAOYSA-N 502.527 3.153 50 10 KGGE CC[C@@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1sc(B(O)O)cc1C 2268639907 SLHYYKJCZZRGHS-PUAOIOHZSA-N 506.433 3.306 50 10 KGGE Cc1ccc(N2C(=O)/C(=C\NNC(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3C2=O)cc1 3416533 QQVLEUCTNUKPQT-HAHDFKILSA-N 539.013 3.118 50 10 KGGE COc1ccc(-c2n[nH]c3c2[C@@H](c2cccc(OC)c2OC(=O)N2CCOCC2)C(C#N)=C(N)O3)cc1 9489996 AFLVAIXQDQJJNR-FQEVSTJZSA-N 503.515 3.143 50 10 KGGE O=C(CCCNC(=O)c1ccc([N+](=O)[O-])cc1)N/N=C\c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 34982329 DOKJLGBYSLCJPT-YUMHPJSZSA-N 519.470 3.383 50 10 KGGE COc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2Br)cc1I 100076204 JEAZKSPVAXNMDB-UHFFFAOYSA-N 534.173 3.012 50 10 KGGE COc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2-c2ccccc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 254875216 RBSXXFCNFIJQEY-UHFFFAOYSA-N 586.481 3.281 50 10 KGGE Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NN=Cc2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)cc1 725399736 RLYJBOQRCRCSKU-NDEPHWFRSA-N 592.718 3.053 50 10 KGGE COc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)c2ccc(C)cc2)cc1OC 1084529906 QATOZPUGAZBHDK-AREMUKBSSA-N 624.716 3.032 50 10 KGGE Cc1cccc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)Oc3ccc([N+](=O)[O-])cc3F)cc2)c1 1859003725 RTEDFYBRPUBKPI-UHFFFAOYSA-N 501.492 3.492 50 10 KGGE O=C1NC(=O)[C@H](Br)[C@H]1c1cc(Br)c(I)c(Br)c1 1946434759 NQKGWXIGNQHYQR-RNFRBKRXSA-N 537.771 3.320 50 10 KGGE CCc1ccc(OCC(=O)NNC(=S)NC(=O)C=Cc2ccc(OC)c(OC)c2)c(Br)c1 2313619223 QPYVZECRZFKFDQ-UHFFFAOYSA-N 522.421 3.143 50 10 KGGE CCOc1cc(C(=O)NNC(C)=C2C(=O)N(c3ccc(OC)cc3)N=C2CC(=O)OC)cc(OCC)c1OCC 2313682915 NRXMUTPWCHPABQ-UHFFFAOYSA-N 554.600 3.366 50 10 KGGE CC(=NNC(=O)CSc1nnc(SCC(=O)NN=C(C)c2ccc(O)cc2)s1)c1ccc(O)cc1 254344424 XLTCNHDJOQEGNI-UHFFFAOYSA-N 530.657 3.214 50 10 KGGE Cc1csc(CNC(=O)[C@H](CC(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)c1B(O)O 2269547146 NRFRLSGNZRBVAS-QHCPKHFHSA-N 506.433 3.306 50 10 KGGE COc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(OCC(C)C)cc2)cc1I 100139169 AKVOICGVAJCSLB-UHFFFAOYSA-N 527.384 3.284 50 10 KGGE CCCCOc1ccc(C(=O)NC(=S)NNC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1Br 100313985 QGWDBEOARYVKHK-SFHVURJKSA-N 547.475 3.312 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=NNC(=O)CCc3ccccc3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 254861876 IRXHUJRVDQRQOD-USWLZJDUSA-N 550.696 3.434 50 10 KGGE O=C(CN1CCOCC1)NN=Cc1cc(Br)c(OCc2ccccc2)c(I)c1 1084147007 XSBNZSDGUJPNJY-UHFFFAOYSA-N 558.214 3.415 50 10 KGGE COC(=O)[C@H](I)CNCc1ccc(I)c(Br)c1 2306231833 NDZVTPUNPXDKQF-SNVBAGLBSA-N 523.934 3.120 50 10 KGGE O=S1(=O)C[C@H](I)[C@H](OCc2cc(I)ccc2Cl)C1 2327241117 XWRUUSSOMJLXHL-WDEREUQCSA-N 512.534 3.062 50 10 KGGE CCN(Cc1ccccc1)c1ccc(C=NNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 12512094 GVUYUMAYKHYNJD-UHFFFAOYSA-N 506.628 3.498 50 10 KGGE aggregator Cc1c(C(=O)NNC(=O)c2cccc(Cl)c2)oc2c1/C(=N/NS(=O)(=O)c1ccccc1)CCC2 40815079 RZYSABYVVPVTBN-XIEYBQDHSA-N 500.964 3.335 50 10 KGGE CN(C)C[C@H](Br)CN(C)C(=O)c1ccc(I)c(Br)c1 721510454 OEZPNPJBKQQFSP-JTQLQIEISA-N 504.004 3.451 50 10 KGGE CCOc1ccc(N(CC(=O)NN=Cc2ccc(OCC(=O)OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 1084334367 RALUNTJRBPERID-UHFFFAOYSA-N 539.610 3.291 50 10 KGGE CCN1CCN(C(=O)c2oc3c(c2C)C(=NNC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC3)CC1 1772746910 ISDMPCQBNJSILW-UHFFFAOYSA-N 500.415 3.355 50 10 KGGE CC(C)[C@@H](NC(=O)CCOCCN=[N+]=[N-])C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 1857792280 QSMQFNYRKSXSMZ-AZGAKELHSA-N 685.695 3.040 50 10 KGGE O=S(=O)(NCc1nnc(CBr)s1)c1cc(Br)ccc1Br 2192601803 CZKCQJSKVVHIPQ-UHFFFAOYSA-N 506.039 3.437 50 10 KGGE CCc1ccc(OCC(=O)NC(=S)NNC(=O)COc2ccc(Cl)cc2)c(Br)c1 13978586 WAJYTOMTSUEWPS-UHFFFAOYSA-N 500.802 3.145 50 10 KGGE COc1ccc(/C=N\NC(=O)c2cccc(C)c2NS(=O)(=O)c2cccs2)c(O[C@H](C)C(=O)O)c1 675030939 CGLHAAGROZVFTD-IZVPMIMASA-N 517.585 3.482 50 10 KGGE COc1ccc(C(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2Cl)cc1I 100087155 RILKQJFMTSZOIE-UHFFFAOYSA-N 598.644 3.430 50 10 KGGE CCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(OCCOc3ccccc3)cc2)cc1 100158387 DSTZERQDALMMFZ-UHFFFAOYSA-N 537.594 3.036 50 10 KGGE C[C@@H]1CC[C@@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)NCCc3ccc(O)c(O)c3)O[C@@H]3O[C@]4(C)CC[C@H]1[C@]32OO4 215667738 LBQUZEGPLOWJBH-XYZCMAEWSA-N 519.591 3.288 50 10 KGGE biogenic COc1ccc(C=NNC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 1084187630 KZYKDTOBCFODBI-UHFFFAOYSA-N 512.544 3.266 50 10 KGGE Cc1ccc(CN(Cc2ccc(C=NNC(=O)C(=O)NCc3ccncc3)o2)S(=O)(=O)c2ccc(C)cc2)cc1 1084264567 AWOJTNHFUCZKRA-UHFFFAOYSA-N 559.648 3.449 50 10 KGGE COc1ccccc1OCC(=O)NNC(=S)NC(=O)COc1ccc2ccccc2c1Br 12503348 WWOFNVZITNYBDK-UHFFFAOYSA-N 518.389 3.091 50 10 KGGE COCCCNC(=O)/C(C#N)=C\c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1 101013754 LSTSXJJVAABXLU-LKAJHSILSA-N 563.680 3.397 50 10 KGGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NCC1(F)CCC(CBr)CC1 2178582998 OZPUDYJLIKUOBZ-JFUAUVDRSA-N 507.397 3.224 50 10 KGGE COc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccc(Cl)cc1Cl 9696104 NEONTHMRHVSDOC-UHFFFAOYSA-N 507.193 3.479 50 10 KGGE CCOc1ccc(/C=C(\C#N)C(=O)Oc2ccc3cc(C(=O)NCCCOC)c(=O)oc3c2)cc1OC 40894333 KFHWSYZKVXMZPD-XDHOZWIPSA-N 506.511 3.479 50 10 KGGE CN(C[C@H]1C[C@@H]1Br)C(=O)c1cc(I)cc(I)c1O 2076221252 UVVQWWSNBSDHNH-MUWHJKNJSA-N 535.945 3.457 50 10 KGGE CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCc2sc(B(O)O)cc2C1 2285023828 GKOQSEDHIGLMJP-XMMPIXPASA-N 518.444 3.266 50 10 KGGE CCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)cc1 100318662 YMYIQPPYSGPGPW-LJQANCHMSA-N 500.621 3.313 50 10 KGGE Cc1cc(Br)c(S(=O)(=O)N2CCN(CCBr)CC2)cc1Br 155825036 XCZKFQCFLVDFRD-UHFFFAOYSA-N 505.070 3.221 50 10 KGGE O=C(c1cc(Br)ccc1I)N1CCN2C[C@@H](Br)C[C@@H]2C1 405272078 PCOUZKYHKYKOCJ-WDEREUQCSA-N 513.999 3.347 50 10 KGGE Cc1c(CN2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)cc(I)cc1B(O)O 1887521002 RMZKZNCCHJCPNN-UHFFFAOYSA-N 582.247 3.346 50 10 KGGE O=S1(=O)C[C@@H](I)[C@@H](OCc2ccc(Cl)cc2I)C1 2317818283 YDKBBBUGRGJXKZ-MNOVXSKESA-N 512.534 3.062 50 10 KGGE CC1=C(C#N)C(=O)N(C[C@@H]2CCCO2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1 101336944 RFNJDAQWNGHQMA-CUVDRZIWSA-N 613.696 3.331 50 10 KGGE CC[C@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(Cl)c(B(O)O)n1 2268648211 WXLYSQZVAVTCPG-NPMXOYFQSA-N 507.783 3.307 50 10 KGGE COc1cc(C(=O)NNC(=S)NC(=O)c2ccc(OCCc3ccccc3)cc2)cc(OC)c1OC 14041889 TVROSFGZIHDTDF-UHFFFAOYSA-N 509.584 3.283 50 10 KGGE Nc1c(NNC(=O)c2ccc(Cl)cc2Cl)ncnc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 40793469 TZFYHSIYINUPPT-UHFFFAOYSA-N 516.389 3.173 50 10 KGGE COc1c(C=NNC(=O)c2cc(=O)n3ccsc3n2)c(C[C@@H]2CC(c3ccc(F)cc3)=NO2)c(OC)c2c1OCO2 254826268 IETJIGPAHQYILA-MRXNPFEDSA-N 579.566 3.141 50 10 KGGE O[C@H]1[C@@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@H](OCSSCO[C@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](O)[C@H]2OC=S)[C@@H]1OC=S 725399493 KRVMSGUVFDGSER-XTQBQYMHSA-N 714.858 3.401 50 10 KGGE COc1ccc(CCNC(=O)CC(=O)NN=Cc2ccc(OCC(=O)N[C@H](C)c3ccccc3)cc2)cc1OC 1083979408 NHVHUZFTIYOPER-OAQYLSRUSA-N 546.624 3.159 50 10 KGGE C[C@H]1CN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3C=C(C#N)C(=O)N3CCOCC3)c2)C[C@@H](C)O1 2314475685 AJPXYGNOMCSLHU-SZPZYZBQSA-N 561.664 3.103 50 10 KGGE CCc1ccc(OCC(=O)NNC(=S)NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c(Br)c1 9229865 DPNLPLULVXXPFA-UXBLZVDNSA-N 507.366 3.034 50 10 KGGE O=C(COc1ccc2cc(Br)ccc2c1Br)NC(=S)NNC(=O)C1CC1 13976641 HYJNNSONMNNNGC-UHFFFAOYSA-N 501.200 3.176 50 10 KGGE COc1ccc(C=c2sc3n(c2=O)C(N)=C(C#N)[C@@H](c2ccc(OC)c(Br)c2)C=3C#N)cc1Br 252675835 VFTUBUPUWIGHML-OAQYLSRUSA-N 600.292 3.403 50 10 KGGE O=C(NN=C1C(=O)N(CN2CCc3ccccc3[C@@H]2CN2C(=O)c3ccccc3C2=O)c2ccccc21)c1cccnc1 254348426 IWGQMVVVVNQBSK-NDEPHWFRSA-N 570.609 3.415 50 10 KGGE CCOC(=O)c1ccc(-c2ccc(C=NNC(=O)[C@@H](C)N(c3ccc(OC)cc3)S(C)(=O)=O)o2)cc1 1083997433 VYYUFFDPLNKQCL-QGZVFWFLSA-N 513.572 3.437 50 10 KGGE CCOc1ccc(C(=O)NN=Cc2cc(I)c(OCC(=O)OC)c(OCC)c2)cc1 1084165554 SPBITPVUJNXSPZ-UHFFFAOYSA-N 526.327 3.404 50 10 KGGE COc1cccc(C=NNC(=O)CCCSc2nnc(-c3ccccc3Br)n2N)c1O 1084169840 FXNNUJAYZMSCEI-UHFFFAOYSA-N 505.398 3.158 50 10 KGGE O=C(N[C@H]1C[C@@H](Br)C1)c1cc(I)cc(I)c1O 2011822858 NJPMBDDJBWIDAK-IAQIWYKVSA-N 521.918 3.257 50 10 KGGE O=C(C=Cc1cccc([N+](=O)[O-])c1)NC(=S)NNC(=O)COc1ccc(Br)cc1Br 2313860901 WOKDSEBDADUJGZ-UHFFFAOYSA-N 558.208 3.234 50 10 KGGE N#C/C(=C/N1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 216511494 VJTLHVBJORLFED-FVDSYPCUSA-N 555.704 3.334 50 10 KGGE CO[C@]1(NC(=O)CBr)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C([C@@H](C)Sc3nn[nH]n3)CS[C@@H]21 255977947 HZPUFYPKSBSUHG-BZBXLLDXSA-N 645.561 3.036 50 10 KGGE C[C@@H]1CCCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3/C=C(\C#N)C(=O)N[C@H]3CCS(=O)(=O)C3)c2)C1 1554268806 MDCMNYYFZCHANK-SOPJAHDPSA-N 593.731 3.170 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@@H]2CCCC[C@]2(CBr)C1 2239158020 PVQTYTVSPUEMQI-JHVJFLLYSA-N 501.418 3.228 50 10 KGGE CCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)COc2ccc(Br)c(C)c2)cc1 12573578 LOBFFOSMAKCGDW-UHFFFAOYSA-N 507.410 3.211 50 10 KGGE O=C(NNC(=O)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@H]12)c1cccc(Cl)c1 20615597 DURRMZVRQZLZMU-AAGQGRHCSA-N 506.983 3.346 50 10 KGGE COc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(C(C)C)cc2)cc1I 100096305 OWZPJJZYGQJKAS-UHFFFAOYSA-N 527.384 3.138 50 10 KGGE O=C(CSc1nnc(N/N=C/c2cc(Cl)cc(Cl)c2O)[nH]1)NNC(=O)c1ccc(Cl)cc1 104461393 MHSLCIDIIJRUTO-QPJQQBGISA-N 514.782 3.470 50 10 KGGE COc1ccc2c(c1)c(C=NNC(=O)COc1ccc(C(=O)NCc3ccccc3)cc1)c(C(=O)O)n2C 2321698166 WKCAFUVDQXKXMT-UHFFFAOYSA-N 514.538 3.344 50 10 KGGE Cc1cc(Br)cc(Br)c1OCC(=O)NC(=S)NNC(=O)c1ccccc1[N+](=O)[O-] 100081387 IVBXUJQLGMQNTC-UHFFFAOYSA-N 546.197 3.143 50 10 KGGE CC(C)COc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 100314114 BURFJDZMBRQZQR-KRWDZBQOSA-N 547.475 3.168 50 10 KGGE COc1cc(C=NNC(=O)CN2CCOCC2)cc(I)c1OCc1ccccc1Cl 1084599461 UIFBTPBDIHMZNG-UHFFFAOYSA-N 543.789 3.315 50 10 KGGE CCCOc1ccccc1C(=O)NNC(=S)NC(=O)c1ccc(OCCOC)c(Br)c1 14662155 DLGYHWPBTBDULX-UHFFFAOYSA-N 510.410 3.212 50 10 KGGE Cc1ccc(S(=O)(=O)O[C@H](CCl)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1 309819225 OYWHRUKJDDCBEY-CDJZJNNCSA-N 547.047 3.267 50 10 KGGE C#CCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)C(C)C 2049389346 JKIBVGCNVYGTPQ-CMVGPNDKSA-N 744.795 3.001 50 10 KGGE COc1cc(C=NNC(=O)C(=Cc2ccc(N(C)C)cc2)NC(=O)c2ccccc2)cc([N+](=O)[O-])c1O 2293500032 GPBOJGFTYBVBBQ-UHFFFAOYSA-N 503.515 3.296 50 10 KGGE COCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCOCC3)cc2)C(C)=C(C#N)C1=O 2314618888 WCNGVNKBMPWNPJ-UHFFFAOYSA-N 601.685 3.189 50 10 KGGE O=S1(=O)C[C@@H](Br)[C@@H](OCc2ccc(I)c(Br)c2)C1 2325376974 PVLJUXMEQPJLNY-KOLCDFICSA-N 509.985 3.131 50 10 KGGE Cc1cc(Br)cc(Br)c1OCC(=O)NNC(=S)NC(=O)CCC(=O)OCCc1ccccc1 100126250 YGNSTTZMJZBLFP-UHFFFAOYSA-N 601.317 3.487 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2cccc3c2OCCO3)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 1084243888 JSKAHHKNSSPDSS-UHFFFAOYSA-N 525.583 3.129 50 10 KGGE C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3C=C(C#N)C(=O)N[C@H]3CCS(=O)(=O)C3)c2)C1 2314476119 JCZCLOGTNJZXAR-VRUMLPLGSA-N 607.758 3.416 50 10 KGGE COc1ccc(C2=C(C#N)C(=O)N([C@@H]3CCS(=O)(=O)C3)C(=O)C2=Cc2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 2314646912 UKJLJUDJAOWWIS-GDLZYMKVSA-N 739.832 3.485 50 10 KGGE CCOc1ccc(NC(=O)CCC(=O)NNC(=O)c2ccc(OCCOC)c(Br)c2)cc1 14661505 MEYIGWGKJSMRSV-UHFFFAOYSA-N 508.369 3.053 50 10 KGGE N#C/C(=C/c1c(N2CCN(c3ccccc3)CC2)nc2ccccn2c1=O)C(=O)NCCc1ccccc1 97466183 BFSKSTWIXCRZHW-FLFQWRMESA-N 504.594 3.287 50 10 KGGE CC1=C(C#N)C(=O)N(C[C@@H]2CCCO2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 101337076 SGQWBXJIOIWRKU-CUVDRZIWSA-N 613.696 3.331 50 10 KGGE Cc1cc(OCC(=O)NC(=S)NNC(=O)COc2ccc([N+](=O)[O-])cc2)c(C(C)C)cc1Br 104803709 AAWXFOOKMMHLOB-UHFFFAOYSA-N 539.408 3.269 50 10 KGGE COC(=O)SSC[C@H](NC(=O)COc1cccc(C2(C(F)(F)F)N=N2)c1)C(=O)N[C@H](C(=O)O)C(C)C 196234547 VLWRQHUSMOIPSC-ZFWWWQNUSA-N 552.553 3.104 50 10 KGGE N#CC1=C(SCC(N)=O)N[C@](O)(c2ccc(Br)cc2)[C@H]([n+]2cccc(O)c2)[C@@H]1c1ccccc1 226920896 JJKQHKNACPZBBS-OYRHQHFDSA-O 538.447 3.169 50 10 KGGE C[S@@](=O)C[C@H]([C@@H](NCc1ccccc1)C(=O)O)N(NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C 309930776 YZLZHLPSDIAMAW-FHJNJFCGSA-N 519.620 3.055 50 10 KGGE CCOc1ccc([C@@H](O)CCC(=O)NN=Cc2cc(I)c(OCC(=O)OC)c(OC)c2)cc1 1084218931 FRLNAOYLWTYIHY-IBGZPJMESA-N 570.380 3.214 50 10 KGGE C[C@H]1CCc2c(sc3ncn([C@H](C)C(=O)NNS(=O)(=O)c4ccc(Cl)c(Cl)c4)c(=O)c23)C1 1860770579 OGYGSACVBJGHQV-WDEREUQCSA-N 515.444 3.460 50 10 KGGE CN1C(=O)C(=NNC(=O)c2cc(I)cc(I)c2O)c2cc(Br)ccc21 2059854903 COEDLOLGYPJNBI-UHFFFAOYSA-N 625.986 3.474 50 10 KGGE Cc1ccc(NC(=O)CCC(=O)NNC(=O)c2ccc(C(=O)NNC(=O)CCC(=O)Nc3ccc(C)cc3C)cc2)c(C)c1 100044218 NJDLPCNKEJHGHT-UHFFFAOYSA-N 600.676 3.280 50 10 KGGE C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N/NC(=O)c1ccccc1O 100844298 VLPBIMWWCOQUDP-SZTNPAGBSA-N 503.378 3.314 50 10 KGGE CC[C@H](C)[C@H](C(=O)Oc1ccc(/C=C(\C#N)C(=O)N2CCOCC2)cc1OC)N1C(=O)c2ccccc2C1=O 101830779 WOCCWBMEHLRTNU-VTKAMLRVSA-N 531.565 3.077 50 10 KGGE C/C=C(\C)C(=O)O[C@H]1CC[C@@](O)(CCl)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@@H](O)C3=CC(=O)OC3)[C@@H]12 299817449 CWWDVANTGWQWKM-DEUUYMJOSA-N 585.090 3.006 50 10 KGGE O=S1(=O)C[C@H](OCc2ccc(Cl)cc2I)[C@@H](I)C1 2317818284 YDKBBBUGRGJXKZ-QWRGUYRKSA-N 512.534 3.062 50 10 KGGE COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NN=Cc2ccccc2OCC(=O)O)cc1OC 254293036 XOJRVFYACJWQEB-GDCCNJDXSA-N 503.511 3.088 50 10 KGGE N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)Nc1ccc2ccccc2c1)C(=O)Nc1ccc2ccccc2c1)C(=O)O 255970717 DZBNLMYXPGRVSQ-GOGZTAQTSA-N 748.884 3.305 50 10 KGGE O=C(NN=Cc1ccc(Br)cc1)c1nonc1C(=O)NN=Cc1ccc(Br)cc1 1084394157 PWLCPZBYYAGIQC-UHFFFAOYSA-N 520.141 3.122 50 10 KGGE CC(C)Oc1c(I)cc(I)cc1C=C(C#N)c1nn(CCO)c(N)c1C#N 2296648974 RDJYAJDOSASXAG-UHFFFAOYSA-N 589.175 3.390 50 10 KGGE COc1ccc(CCNc2ncnc(NNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2[N+](=O)[O-])cc1OC 40583765 MMJFGPUJKWDRIZ-UHFFFAOYSA-N 517.886 3.375 50 10 KGGE O=C(COc1ccc(Br)cc1Cl)NC(=S)NNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 100087325 LNASMKGYBIXPIZ-UHFFFAOYSA-N 522.164 3.379 50 10 KGGE Cc1sc2ncn(CC(=O)NNS(=O)(=O)c3ccc(OC(C)C)cc3)c(=O)c2c1-c1ccccc1 1860770479 KDLFZAKNRJWCNI-UHFFFAOYSA-N 512.613 3.230 50 10 KGGE O=C(CN1CCOCC1)NN=Cc1cc(I)c(OCc2cccc([N+](=O)[O-])c2)c(I)c1 1084301995 HKHLPUZPUBARBY-UHFFFAOYSA-N 650.211 3.165 50 10 KGGE O=C(CN1CCOCC1)NN=Cc1ccc(OCc2ccc(Br)cc2)c(I)c1 1084591248 WLOPMKPYXGHKJZ-UHFFFAOYSA-N 558.214 3.415 50 10 KGGE CCOc1cc(C=NNC(=O)CC(=O)NN=Cc2cc(Br)c(O)c(OCC)c2)cc(Br)c1O 1772719730 QJCRPIFGXFAMFV-UHFFFAOYSA-N 586.237 3.411 50 10 KGGE CC[C@@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(OC)c(B(O)O)c1 2365288205 KSHZCBGXJSBXEF-QUGAMOGWSA-N 502.376 3.267 50 10 KGGE COCCN1C(=O)C(C#N)=C(C)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N(C)C)c2)C1=O 214286651 ZDXNIFVKSRYIGX-JLPGSUDCSA-N 545.621 3.028 50 10 KGGE CC(=O)O[C@H]1O[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 616589867 PNWMRJFXDHQSLQ-JLMDMGSGSA-N 504.649 3.262 50 10 KGGE COc1cc([C@@H]2C(C#N)=C(N)Oc3c2c(C(F)(F)F)nn3-c2ccccn2)ccc1OCCN1CCOCC1 1865686833 CBQJSZINUVNJIX-OAQYLSRUSA-N 542.518 3.224 50 10 KGGE COC(=O)C1=c2sc(=Cc3ccc(OC(C)C)c(OC)c3)c(=O)n2C(N)=C(C#N)[C@H]1c1ccc(OC(C)C)c(OC)c1 254365410 YNVDDSHHONJLCM-AREMUKBSSA-N 591.686 3.102 50 10 KGGE COc1ccc(CC(=O)NCCc2ccc(S(=O)(=O)NC(=O)Oc3ccc([N+](=O)[O-])cc3F)cc2)cc1 1859005517 SYXQVRPJKHDAAW-UHFFFAOYSA-N 531.518 3.121 50 10 KGGE Cc1cc(Br)ccc1OCC(=O)NC(=S)NNC(=O)COc1ccc2ccccc2c1 13976279 ZZAWKTQEKLWCGS-UHFFFAOYSA-N 502.390 3.390 50 10 KGGE CC(=O)Nc1ccn([C@H]2O[C@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]3[C@@]2(O)C#N)c(=O)n1 1857788224 MCNAZJHKAHDDDB-CHLMOITFSA-N 552.777 3.310 50 10 KGGE CN1CCN(NC(=O)C(C#N)=C2S[C@@H](Cc3ccc(Br)cc3)C(=O)N2c2ccccc2)CC1 2314397125 UXNBVTGVUWBGKT-NRFANRHFSA-N 526.460 3.154 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CC[C@@H](Br)C[C@H]1C(F)(F)F 2361448722 IMIWEZPSYWEASR-WHCBVINPSA-N 515.323 3.131 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/NC(=O)Cc3ccc(F)cc3)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 253531014 ZVUGNPRMQLKNSZ-RNOMKVGQSA-N 554.659 3.183 50 10 KGGE biogenic O=C(CCCNC(=O)c1cccc([N+](=O)[O-])c1)NN=Cc1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1 1554143229 CYYWKPWVMVXQPG-UHFFFAOYSA-N 519.470 3.383 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccccc2Br)oc2c1C(=NNS(=O)(=O)c1ccccc1)CCC2 1772748144 SAETUYGILGJHON-UHFFFAOYSA-N 545.415 3.444 50 10 KGGE O=S(=O)(CI)Nc1ccc(I)cc1Br 1884476927 BBQKGXWCYGXWFA-UHFFFAOYSA-N 501.909 3.188 50 10 KGGE CN(C[C@H](Br)COCc1ccccc1)S(=O)(=O)C[C@@](C)(F)CN1C(=O)c2ccccc2C1=O 1978675353 CBEBRGWJUBCKTI-MBSDFSHPSA-N 541.439 3.253 50 10 KGGE O=C(CNC(=O)c1ccc(Cl)cc1)NN=Cc1cc(I)cc(I)c1O 2297321792 ZKQAEOCKHATMOM-UHFFFAOYSA-N 583.551 3.135 50 10 KGGE Nn1c(SCCCC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)nnc1-c1ccc(Br)cc1 58986790 RTRYTJJMBHEXSH-WSDLNYQXSA-N 504.370 3.352 50 10 KGGE COc1ccc(C=NNC(=O)COc2ccccc2C(=O)NN=Cc2ccc(OC)cc2OC)c(OC)c1 254346265 FEABPRPEOFYIPT-UHFFFAOYSA-N 520.542 3.014 50 10 KGGE COc1cc(C=NNC(=O)CNS(=O)(=O)c2ccc(C)cc2)ccc1OC(=O)/C=C/c1ccccc1 254619034 XGLUZDSGBJHZGG-NRYWYWINSA-N 507.568 3.051 50 10 KGGE CCOc1cc(C=NNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)ccc1O 254894608 JIMXPOXBLGMHST-UHFFFAOYSA-N 538.626 3.133 50 10 KGGE COc1ccc(N(CC(=O)NN=C(C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 1084038128 ZDXPXLLRNBFQFX-UHFFFAOYSA-N 552.609 3.161 50 10 KGGE COc1ccc(C(=O)NCc2ccc(S(=O)(=O)NC(=O)Oc3ccc([N+](=O)[O-])cc3F)cc2)cc1 1858955098 KTHDNAYKPYHPRB-UHFFFAOYSA-N 503.464 3.150 50 10 KGGE CC[C@@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCc2sc(B(O)O)cc2C1 2283968745 GETOHFKSDRPGHI-QUGAMOGWSA-N 518.444 3.266 50 10 KGGE N#C/C(=C/NCCN/C=C(/C#N)S(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 33850561 NTTHWKNTYPBQCF-AXPXABNXSA-N 511.412 3.150 50 10 KGGE COc1cc(/C=C(\C#N)C(=O)N2CCOCC2)ccc1OC(=O)COc1cccc(Br)c1 41014786 DFFKHJLUPNFCAD-GZTJUZNOSA-N 501.333 3.208 50 10 KGGE COc1cc(C=NNC(=O)/C(=C/c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)cc([N+](=O)[O-])c1O 254506048 GPBOJGFTYBVBBQ-CGVQZEPTSA-N 503.515 3.296 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@@H](CBr)C2(CCCC2)C1 2175220836 LXMGSBVNOVRHHC-QRWLVFNGSA-N 501.418 3.228 50 10 KGGE COc1ccc(N(CC(=O)N/N=C(/C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 6013872 JIHZLJUOJWJTRY-PKAZHMFMSA-N 570.580 3.119 50 10 KGGE CC(=O)Nc1cccc(C(C)=NNC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1 263627844 VIQFZVVGAFELJQ-UHFFFAOYSA-N 521.437 3.349 50 10 KGGE N[C@@H](Cc1ccc(N(CCCl)CCOC(=O)[C@H](N)Cc2ccc(N(CCCl)CCCl)cc2)cc1)C(=O)O 504374723 LOYDKXZNYSVXGI-BJKOFHAPSA-N 573.949 3.083 50 10 KGGE O=C(NCc1cccnc1)C(=O)NN=Cc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)o1 725394769 BPODZZAGLIIQCK-UHFFFAOYSA-N 566.039 3.486 50 10 KGGE Cc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2Br)cc1 12500814 WLBIOLNAMMDCHU-UHFFFAOYSA-N 501.200 3.235 50 10 KGGE Cc1ccc2c(c1)C(=NNC(=O)CCCCCCCC(=O)NN=C1C(=O)N(C)c3ccc(C)cc31)C(=O)N2C 1772719945 YNXQAOGCWOFRFR-UHFFFAOYSA-N 530.629 3.328 50 10 KGGE CCOc1ccc(Br)cc1C=NNC(=O)Cn1nnc2sc3c(c2c1=O)CC[C@H](C)C3 1772760260 KADLUUYBEXKECI-LBPRGKRZSA-N 504.410 3.289 50 10 KGGE Cc1cc(OCC(=O)NNC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)ccc1Cl 14016288 PPDAWBLYBRQCER-UHFFFAOYSA-N 506.024 3.395 50 10 KGGE CCN(CC)C(=O)CN1C(=O)/C(=N/NC(=O)CN(Cc2ccccc2)Cc2ccccc2)c2ccccc21 59155702 MJASAZHCOSDEQD-UUDCSCGESA-N 511.626 3.424 50 10 KGGE O=C(CSCC(=O)Nc1ccccc1)N/N=C1/C(=O)N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc21 59166861 FEXHCNIPXRMLQF-ZZIIXHQDSA-N 503.540 3.334 50 10 KGGE CC(C)CCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccc([N+](=O)[O-])cc1 100190799 LLZICDZIQSFZCX-UHFFFAOYSA-N 539.408 3.497 50 10 KGGE COCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2cc(C)c(Cl)c(C)c2)cc1Br 100201717 GHMRRKBOWWIFKE-UHFFFAOYSA-N 544.855 3.459 50 10 KGGE CCOC(=O)COc1ccc(/C=C(\C#N)C(=O)N2CCN(c3ccccc3)CC2)cc1I 103883317 YGFPKGDHSKGMHF-XMHGGMMESA-N 545.377 3.489 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/NC(=O)c3cc(I)ccc3O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 253530941 JSIFUSBSWAZLLJ-RCLSKHPJSA-N 664.537 3.425 50 10 KGGE biogenic C[C@H]1[C@H](OC(=O)CCC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 253624556 ZNQOPMBNBKGFCU-ZCLQZKABSA-N 556.656 3.325 50 10 KGGE C#Cc1ccc(COCCOCCOCCOCCOCCOCCOCCOCCOC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 2060424282 MZWWHLULNPMPPR-UHFFFAOYSA-N 649.690 3.425 50 10 KGGE CCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(NNC(=O)c3ccccc3F)c2[N+](=O)[O-])cc1 40628030 PXBMKWPLIDRAJP-UHFFFAOYSA-N 503.516 3.055 50 10 KGGE COc1cc(OC)c(/C=N/NC(=O)c2nn(Cc3ccc([N+](=O)[O-])cc3)cc2[N+](=O)[O-])cc1Br 103532733 SWYUCKBTSOSFKQ-LSFURLLWSA-N 533.295 3.291 50 10 KGGE CN(C)c1ccc2c(CC(=O)NCCSSCCNC(=O)Cc3cc(=O)oc4cc(N(C)C)ccc34)cc(=O)oc2c1 203527428 OHLCDOHIXUSRHZ-UHFFFAOYSA-N 610.758 3.430 50 10 KGGE CN(C)C[C@@H](Br)CN(C)C(=O)c1ccc(I)c(Br)c1 721510455 OEZPNPJBKQQFSP-SNVBAGLBSA-N 504.004 3.451 50 10 KGGE COC(=O)COc1cccc(C=NNC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 1084055655 BUYQWLWPYAGYQO-UHFFFAOYSA-N 515.975 3.237 50 10 KGGE CC1=N[C@]2(C(=O)COCI)[C@@H](C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)O1 1848437823 HKLHYLUXJHEFLU-UZMCGFKISA-N 539.410 3.409 50 10 KGGE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@@H](C(F)(F)F)[C@@H](CBr)C1 2163288608 LACOTLACJRYISM-SWLSCSKDSA-N 511.360 3.144 50 10 KGGE CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](C)c1cccc(B(O)O)c1 2285032443 VNYBHSSKXKJZRU-XHCCPWGMSA-N 500.404 3.497 50 10 KGGE CCOc1ccc(Br)cc1/C=N/NC(=O)Cn1nnc2sc3c(c2c1=O)CC[C@H](C)C3 9041985 KADLUUYBEXKECI-RPCHLKFKSA-N 504.410 3.289 50 10 KGGE COc1ccc([C@@H](C)NC(=O)/C(C#N)=C\Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 217178882 NIOISSUONMKZKI-BJYOTHFNSA-N 504.996 3.066 50 10 KGGE NNC(=O)[C@H]1CC[C@H](COc2c(I)cc(Cl)cc2I)C1 2181784051 QTKMNQUXWZVMFN-YUMQZZPRSA-N 520.536 3.334 50 10 KGGE CC[C@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1ccc(B(O)O)cc1F 2285180640 JPRHTMPSRHINHI-MRDQGFSESA-N 504.367 3.075 50 10 KGGE COc1ccc(C2=C(C#N)C(=O)N([C@H]3CCS(=O)(=O)C3)C(=O)/C2=C/c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 205781689 UKJLJUDJAOWWIS-AOYMVWLXSA-N 739.832 3.485 50 10 KGGE CC(=O)OCC(COC(C)=O)CC(C)(C)[Si](OC(=O)CCC(=O)O)(c1ccccc1)c1ccccc1 585664115 UHQODMAFEMEQDW-UHFFFAOYSA-N 514.647 3.067 50 10 KGGE COc1ccc2c(c1)C(=NNC(=O)CCCC(=O)NN=C1C(=O)N(CC(C)C)c3ccc(OC)cc31)C(=O)N2CC(C)C 1772720447 MJIOXVKMGPKKNJ-UHFFFAOYSA-N 590.681 3.220 50 10 KGGE BrC[C@@H]1CO[C@@H]2CN(Cc3ccc(I)c(Br)c3)C[C@H]2O1 2377356113 YYZOVNCEOBOXMO-LERXQTSPSA-N 516.999 3.417 50 10 KGGE CCOc1ccccc1NC(=O)C(=O)NN=Cc1ccc(OCC(=O)NCc2ccccc2)c(OCC)c1 254815225 KSFORCUKYPJWKI-UHFFFAOYSA-N 518.570 3.268 50 10 KGGE C=CCOc1ccccc1OCC(=O)NNC(=O)Cn1cnc2sc(C)c(-c3ccccc3)c2c1=O 1865851666 FTFXDSVTKFRFEC-UHFFFAOYSA-N 504.568 3.225 50 10 KGGE CN(C1(CBr)CC2(CCC2)C1)S(=O)(=O)C[C@](C)(F)CN1C(=O)c2ccccc2C1=O 2164570794 QBYYLCRMTSQNSE-LJQANCHMSA-N 501.418 3.370 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCCCS(=O)(=O)N1CCSC[C@@H]1CCBr 2338834646 ZTTISEGAFXVJFY-INIZCTEOSA-N 503.484 3.375 50 10 KGGE COc1ccc(C(=O)NC(=S)NNC(=O)COc2cc(C)c(Cl)c(C)c2)cc1Br 13979860 XKUKWRYMAFAEKT-UHFFFAOYSA-N 500.802 3.442 50 10 KGGE C[C@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)NNC(=O)COc1ccc(Br)cc1Br 100155040 AAWIGUQQELYUDP-JTQLQIEISA-N 517.130 3.114 50 10 KGGE O=C(NN=Cc1ccc(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)o1)C(=O)N1CCCC1 1083946057 DORGDLSPJXJURB-UHFFFAOYSA-N 529.018 3.397 50 10 KGGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NS(=O)(=O)CCC(CCl)CCl)C1 2259431861 YQQRSEIJMJMNCQ-UHFFFAOYSA-N 518.504 3.246 50 10 KGGE O=S1(=O)C[C@@H](I)[C@@H](OCc2cc(I)ccc2Br)C1 2319226005 MRMTWPCUBMYFTK-MNOVXSKESA-N 556.985 3.171 50 10 KGGE CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCc2scc(B(O)O)c2C1 2361644309 UKYDBHGHRNQXSC-VWLOTQADSA-N 518.444 3.266 50 10 KGGE COc1cc(C=NNC(=O)CSc2nnc(-c3ccccc3)s2)cc(Br)c1OCC(=O)N1CCOCC1 256028595 WXFLWWBQGRQLKL-UHFFFAOYSA-N 606.524 3.456 50 10 KGGE Nn1c(SCCCC(=O)NN=Cc2cccc(Br)c2)nnc1-c1cccc([N+](=O)[O-])c1 1084330781 KQUIGTMDXMMKCR-UHFFFAOYSA-N 504.370 3.352 50 10 KGGE CCCC[C@H](NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccc(SC#N)cc1 1866907959 CAIVEQJKXVTJMV-AHWVRZQESA-N 569.753 3.496 50 10 KGGE O=S(=O)(Nc1c(I)ncnc1I)c1cccc(CCl)c1 2177527351 CCELWBXKIVQLTO-UHFFFAOYSA-N 535.532 3.225 50 10 KGGE COc1ccc(C=NNC(=O)CCCSc2nnc(-c3ccccc3Br)n2N)cc1OC 1083927759 NUFGLJUDLCEGJW-UHFFFAOYSA-N 519.425 3.461 50 10 KGGE O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NN=Cc1cc2c(cc1Br)OCO2 1083995882 RYAFDKUFWRURPH-UHFFFAOYSA-N 561.370 3.432 50 10 KGGE CCOC(=O)COc1ccc(C=NNC(=O)CC[C@@H](O)c2ccccc2)cc1I 1084629621 XYBYHGFARNLMLG-GOSISDBHSA-N 510.328 3.197 50 10 KGGE CC[C@@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1nc(B(O)O)ccc1Cl 2268650363 IPOVYGVJZYUMEC-IQMFZBJNSA-N 507.783 3.307 50 10 KGGE O=C(CCC(=O)Nc1ccc(Cl)cc1Cl)NNC(=S)NC(=O)c1ccc(Br)o1 12570837 CVVOWQPNQZAIPG-UHFFFAOYSA-N 508.181 3.403 50 10 KGGE CCCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccccc1OC 14650309 CUUUCJKFGZZJGO-UHFFFAOYSA-N 510.410 3.351 50 10 KGGE O=C(c1cc(I)ccc1Br)N1C[C@H](Br)[C@H]2COC[C@@H]21 2102179997 GIZVKTJMHJWEGO-USWWRNFRSA-N 500.956 3.288 50 10 KGGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NCC1(CBr)CC2(CCC2)C1 2182740107 FJBSGPLHTQYXIC-LJQANCHMSA-N 501.418 3.276 50 10 KGGE CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(C)=O 4214885 SPTPIOQJNAVKCR-ZEQRLZLVSA-N 522.473 3.308 50 10 KGGE CC(C)(C)c1ccc(OCC(=O)NC(=S)NNC(=O)c2ccccc2I)cc1 13976354 DTRONDFNGUWXEI-UHFFFAOYSA-N 511.385 3.303 50 10 KGGE CCc1ccc(OCC(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2Br)cc1 100082911 CSKCGEZGXYNPBH-UHFFFAOYSA-N 545.253 3.254 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccncc2)oc2c1/C(=N/NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)CCC2 101602278 ZRYXLWVZAMSROD-WGOQTCKBSA-N 510.894 3.090 50 10 KGGE CC(C)(C)OC(=O)N1CCCC[C@H]1CN1CCCC[C@@H]1C(=O)NCCNC(=O)OC(=O)c1ccccc1 169724476 NUCOKDBXUFLYBP-FCHUYYIVSA-N 516.639 3.313 50 10 KGGE CC(/C=C/c1ccc(N(C)C)cc1)=NNC(=O)c1nnn(-c2nonc2N)c1CSc1ccccc1 254835399 DXCDENOQDOMOBZ-MYBHUJNJSA-N 503.592 3.410 50 10 KGGE CCOc1cc(C=NNC(=O)CSc2nnc(-c3ccccc3)s2)ccc1OCC(=O)N1CCOCC1 256028418 KXBVVRRLTUEDJZ-UHFFFAOYSA-N 541.655 3.084 50 10 KGGE COc1cc(C=NNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccccc2)cc(OC)c1OC 725441736 SDYHRNGHCIGDKP-UHFFFAOYSA-N 511.600 3.096 50 10 KGGE COc1ccc(C(=O)Oc2ccc(C=NNC(=O)CCNC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)cc1OC 1772720495 PZUIZYWABQJSRF-UHFFFAOYSA-N 565.579 3.219 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1[C@H](CBr)C[C@H]2CCCC[C@H]21 2240730551 HTQUTEUSYMCAFX-ONHLAKKPSA-N 501.418 3.369 50 10 KGGE COc1cc(/C=N/NC(=O)Cn2cnc3sc4c(c3c2=O)CC[C@@H](C)C4)cc(Br)c1O 8766275 HRLWIVLLFYDPFC-CCOKCROXSA-N 505.394 3.210 50 10 KGGE Cc1cc(Br)cc(Br)c1OCC(=O)NNC(=O)[C@H](C)Oc1ccc([N+](=O)[O-])cc1 100155046 YDSXXGAIPFPRLV-NSHDSACASA-N 531.157 3.422 50 10 KGGE COCc1cc(C)n(CC(=O)NN=Cc2cc(C)n(-c3ccc(Br)cc3)c2C)c(=O)c1C#N 254836498 PBWOVLVGHRGSCQ-UHFFFAOYSA-N 510.392 3.495 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2ccc(OC)c([N+](=O)[O-])c2)S(=O)(=O)c2ccc(C)cc2)cc1OC 1083946784 XNSLFUGOMCPQDU-UHFFFAOYSA-N 542.570 3.275 50 10 KGGE CC[C@@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCc2scc(B(O)O)c2C1 2361635481 MYQDAQHJPKVFMX-QUGAMOGWSA-N 518.444 3.266 50 10 KGGE Cc1ccc(OCC(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2C)c(Br)c1 100080523 KXELICIURYEJTL-UHFFFAOYSA-N 545.253 3.308 50 10 KGGE COCCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N(C)C)c2)C1=O 101335658 MKRRCSJBXZRARC-KOEQRZSOSA-N 559.648 3.418 50 10 KGGE COc1ccccc1OCC(=O)NNC(=O)C=Cc1ccc(OS(=O)(=O)c2ccc(C)cc2)c(OC)c1 2042442866 QOUWNUBRNKWGQY-UHFFFAOYSA-N 526.567 3.020 50 10 KGGE O=C(c1ccc(I)c(Br)c1)N1C[C@H](Br)[C@@H]2COC[C@@H]21 2102190356 RTJUPKMZFWKAJP-PEXQALLHSA-N 500.956 3.288 50 10 KGGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@@H](CBr)C2(CCCC2)C1 2175220834 LXMGSBVNOVRHHC-FOIQADDNSA-N 501.418 3.228 50 10 KGGE O=C(NNc1ncnc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1[N+](=O)[O-])c1cccnc1 40611927 HIARZVVGMIJWKS-UHFFFAOYSA-N 510.558 3.448 50 10 KGGE Cc1ccccc1COc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCC(C)CC2)cc1 254849529 WPMQDUWVHXFZCU-UHFFFAOYSA-N 529.605 3.116 50 10 KGGE COC(=O)[C@H](c1cccc(Cl)c1)N1CC[C@H](SSCC[C@H](NC(C)=O)C(=O)O)/C(=C/C(=O)O)C1 504510923 QSUYEXUNTZSJQT-FBOHXSESSA-N 531.052 3.000 50 10 KGGE COc1cc(C=NNC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC(=O)/C=C\c1ccccc1 254623182 IUAIUCJPGNRXLO-OCRSEULWSA-N 547.564 3.220 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2ccccc2C(=O)O)S(=O)(=O)c2ccc(C)cc2)cc1OC 1083919533 HQFVZWIMPHQEPL-UHFFFAOYSA-N 511.556 3.056 50 10 KGGE Cc1ccc(S(=O)(=O)Oc2ccccc2C=NNC(=O)C(=O)NN=Cc2ccccc2OS(=O)(=O)c2ccc(C)cc2)cc1 1084267676 YFNCZJITTZHPFA-UHFFFAOYSA-N 634.692 3.439 50 10 KGGE O=C1NC(=O)[C@@H](c2cc(Br)c(I)c(Br)c2)[C@@H]1Br 1946434757 NQKGWXIGNQHYQR-BQBZGAKWSA-N 537.771 3.320 50 10 KGGE COCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N(C)C)c2)C(C)=C(C#N)C1=O 2314618377 MKRRCSJBXZRARC-UHFFFAOYSA-N 559.648 3.418 50 10 KGGE Cc1ccc(C)c(NC(=O)CCC(=O)NNC(=S)NC(=O)CCC(=O)OCCCc2ccccc2)c1 13999311 ZGHYNXASQNBFEG-UHFFFAOYSA-N 512.632 3.000 50 10 KGGE COc1cc(C(=O)NNC(=S)NC(=O)c2ccc(OCCOc3ccccc3)cc2)cc(OC)c1OC 14039695 ZBKUIBJBESLAGZ-UHFFFAOYSA-N 525.583 3.120 50 10 KGGE O=C(COc1ccc(C=NNC(=O)C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1)NC[C@H]1CCCO1 1084032823 VYVRLDWWPNMDNT-AREMUKBSSA-N 530.581 3.028 50 10 KGGE CCOc1ccccc1C=NNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1 1084171329 XKIIASUWYLSJQE-UHFFFAOYSA-N 511.600 3.444 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccco2)oc2c1C(=NNC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC2 1772749013 IUQNBKLVSAZRNX-UHFFFAOYSA-N 512.338 3.245 50 10 KGGE COc1ccc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)Oc3ccc([N+](=O)[O-])cc3F)cc2)cc1 1859004511 YRLTYJHVDLPNDS-UHFFFAOYSA-N 517.491 3.192 50 10 KGGE COC(=O)COc1c(Br)cc(C=C(C#N)C(=O)N2CCN(c3ccccc3)CC2)cc1OC 2313568424 VYUNIJLLXOUUBB-UHFFFAOYSA-N 514.376 3.265 50 10 KGGE CC(C)CC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)CCC(=O)OCCCc2ccccc2)cc1 13999380 BUBZJWYLBACCLN-UHFFFAOYSA-N 512.632 3.263 50 10 KGGE Cc1cc(OCC(=O)NNC(=S)NC(=O)c2ccc(C)c(I)c2)ccc1Br 100083542 VBVFLZTZLQDBKF-UHFFFAOYSA-N 562.227 3.385 50 10 KGGE Nn1c(SCC(=O)N/N=C/c2cc(Br)cc(Br)c2O)nnc1-c1cccc([N+](=O)[O-])c1 104768534 GXQDBRUUOAIWJX-QPSGOUHRSA-N 571.211 3.040 50 10 KGGE O=S(=O)(c1cc(Br)ccc1Br)N1CCCN(CCBr)CC1 160458505 AQIJEDLBIUNYSI-UHFFFAOYSA-N 505.070 3.303 50 10 KGGE CCCCN1C(=O)C(=NNC(=O)CCC(=O)NN=C2C(=O)N(CCCC)c3ccccc32)c2ccccc21 245264192 BYGQVNRKZOBUHR-UHFFFAOYSA-N 516.602 3.101 50 10 KGGE CO[C@H]1C[C@@H](O[C@@H]2[C@H](O)C[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]5[C@H]4C[C@@H](O)[C@]4(C)[C@H](C6=CC(=O)OC6)CC[C@]54O)C3)O[C@@H]2Cl)O[C@H](C)[C@@H]1O[C@@H]1C[C@H](O)[C@H](O)[C@@H](C)O1 1082872772 VYRQXURTIBZLAW-REQCFLONSA-N 815.394 3.049 50 10 KGGE COc1ccc(NC(=O)COc2ccc(C=NNC(=O)C(=O)Nc3ccc(OC)c(Cl)c3)cc2)cc1 1083970582 CJALZWKLWWTIKY-UHFFFAOYSA-N 510.934 3.464 50 10 KGGE Cc1cc(/C=N/NC(=O)c2ccccc2O)c(C)n1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 97980756 FUQPOHKZMSUGHO-VUTHCHCSSA-N 551.669 3.185 50 10 KGGE Cc1c(C(=O)NNC(=O)Cc2ccccc2)oc2c1/C(=N/NC(=O)c1cncc(Br)c1)CCC2 101614419 SRKIQBIPIZJTSC-OVVQPSECSA-N 524.375 3.220 50 10 KGGE CCOc1ccc(N(CC(=O)NN=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)S(=O)(=O)c2ccc(C)cc2)cc1 1084286626 XMMBPOHJZXKEMT-UHFFFAOYSA-N 581.651 3.484 50 10 KGGE COc1ccc(C(=O)NN=C2CCCc3oc(C(=O)NNC(=O)c4ccccc4[N+](=O)[O-])c(C)c32)cc1 1772746538 WHUFMTYGPNTVCX-UHFFFAOYSA-N 505.487 3.050 50 10 KGGE Cc1ccc(NC(=O)CCC(=O)NNC(=S)NC(=O)COc2ccc(Br)c(C)c2)c(C)c1 12573514 MJERVYIRJSCDCG-UHFFFAOYSA-N 521.437 3.194 50 10 KGGE CC1=C(C#N)C(=O)N(C)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N(C)C)c1 101332285 WGBQBNKKDJCGAN-HYARGMPZSA-N 501.568 3.012 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=NNC(=O)c3ccccc3[N+](=O)[O-])[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 263628560 CPYGLZSHOFZGRI-OMSONKMWSA-N 567.639 3.023 50 10 KGGE CC(=O)Nc1ccc(C(C)=NNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1 1084319878 FEFLULRPVXXBAY-UHFFFAOYSA-N 509.544 3.289 50 10 KGGE Cc1ccc(S(=O)(=O)NNc2ncnc(NNC(=O)C(c3ccccc3)c3ccccc3)c2[N+](=O)[O-])cc1 101494149 RYVBSQILZBOWPU-UHFFFAOYSA-N 533.570 3.274 50 10 KGGE COc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2-c2ccccc2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1C 254292333 JNCXLYFVVRRVTM-UHFFFAOYSA-N 583.521 3.108 50 10 KGGE CCOc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCCCC2)ccc1OCc1cccc(C)c1 254696679 YXFGGEDEVKAXAJ-UHFFFAOYSA-N 559.631 3.268 50 10 KGGE CCOC(=O)COc1c(I)cc(C=NNC(=O)CC[C@H](O)c2ccccc2)cc1OC 1083873409 KLCSXJAJSDXOMX-SFHVURJKSA-N 540.354 3.206 50 10 KGGE CCOc1cc(C=NNC(=O)CC[C@@H](O)c2ccccc2)cc(I)c1OCC(=O)OC 1084625690 UWRAJIQDVVUSQL-GOSISDBHSA-N 540.354 3.206 50 10 KGGE COCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)Cc1ccc(Cl)cc1 14662996 XEPCTPYWGXXJKY-UHFFFAOYSA-N 500.802 3.006 50 10 KGGE COc1cc(/C=N/NC(=O)[C@@H](NC(=O)c2ccccc2)c2n[nH]c(=O)c3ccccc23)ccc1OC(C)C 27548540 FTZNCECOOMAJLZ-OOHCFEELSA-N 513.554 3.340 50 10 KGGE COc1cc(/C=N/NC(=O)CCCSc2nnc(-c3ccc(Br)cc3)n2N)ccc1O 58987463 GWZHOIQYJNKTBU-FSJBWODESA-N 505.398 3.158 50 10 KGGE CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NN=Cc2cc(C)n(-c3c(C)cccc3C)c2C)cc1 1084007581 CHGXYSOMNZHXSH-UHFFFAOYSA-N 509.632 3.440 50 10 KGGE CCOc1ccc([C@H](O)CCC(=O)NN=Cc2cc(Br)c(OCC(=O)O)c(OC)c2)cc1 1084303314 JZDJVIGYYBIRFE-GOSISDBHSA-N 509.353 3.284 50 10 KGGE COc1ccccc1C(=O)NCC(=O)N/N=C/c1ccc(-c2ccc(I)cc2)o1 1877399 CRGIKZRCAJPXPD-WYMPLXKRSA-N 503.296 3.440 50 10 KGGE COc1ccc(Br)cc1/C=N/NC(=O)CSc1nnc(-c2ccccc2Br)n1N 104768775 FYJLIAGIFADUGM-LSFURLLWSA-N 540.241 3.435 50 10 KGGE CCCCCCN1C(=O)C(=NNC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@H](C)C4)c2ccccc21 1772760227 AEZMDVBTQKAJIZ-INIZCTEOSA-N 506.632 3.425 50 10 KGGE O[C@H]1[C@@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@H](OCSSCO[C@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@H]3[C@H](O)[C@H]2OC=S)[C@@H]1OC=S 725399491 KRVMSGUVFDGSER-FNUFKYMZSA-N 714.858 3.401 50 10 KGGE CN1CCN(C2CCC(C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)Nc3ccc(SC#N)cc3)CC2)CC1 1867284714 OSKMNNLUSVKDLD-KXUMESBHSA-N 521.687 3.438 50 10 KGGE CC[C@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1nc(B(O)O)ccc1Cl 2268650364 IPOVYGVJZYUMEC-NPMXOYFQSA-N 507.783 3.307 50 10 KGGE COC(=O)COc1ccc(/C=C(\C#N)C(=O)N2CCN(c3ccccc3)CC2)cc1I 103883309 SZJBOOGTNUBEQR-QGOAFFKASA-N 531.350 3.099 50 10 KGGE O=C(O)[C@H](CCCCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br 253495900 VDVFUGCEVPMQPA-FEYLEWMTSA-N 758.096 3.166 50 10 KGGE CC(=NOCC(=O)NN=C1C(=O)N(CN2CCOCC2)c2ccc(Br)cc21)c1ccc(Br)cc1 254303190 ICZFXZOHTRBNCB-UHFFFAOYSA-N 593.276 3.109 50 10 KGGE CCn1c(SCC(=O)NN=Cc2cc(OC)c(OC(C)=O)c(OC)c2)nnc1-c1ccc(OC)cc1 254386359 HMLCDERWYIYSBS-UHFFFAOYSA-N 513.576 3.159 50 10 KGGE COc1ccc(Br)cc1C=NNC(=O)CN(Cc1ccco1)S(=O)(=O)c1ccccc1 1084131270 XAFSFAFYDNEPTH-UHFFFAOYSA-N 506.378 3.392 50 10 KGGE CCOc1ccc([C@H](O)CCC(=O)NN=Cc2cc(I)c(O)c([N+](=O)[O-])c2)cc1 1084576192 NLPBEJYSCXRQQK-QGZVFWFLSA-N 513.288 3.268 50 10 KGGE O=C(CSc1n[nH]c(NN=Cc2cc(Cl)cc(Cl)c2O)n1)NNC(=O)c1ccc(Cl)cc1 1084598570 MHSLCIDIIJRUTO-UHFFFAOYSA-N 514.782 3.470 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=NNC(=O)Cc3ccccc3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 2297642480 JESBVNUXTAATBJ-XGPVQNCBSA-N 536.669 3.044 50 10 KGGE CCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)COc2ccc(C)cc2Br)cc1 12571116 AJICEZWINIUILB-UHFFFAOYSA-N 507.410 3.211 50 10 KGGE COC(=O)COc1c(I)cc(C=NNC(=O)c2ccccc2Br)cc1OC 1083915939 PMEQDWOBODWCNG-UHFFFAOYSA-N 547.143 3.378 50 10 KGGE COc1ccc(C(=O)NNC(=O)c2oc3c(c2C)C(=NNC(=O)c2ccc([N+](=O)[O-])cc2)CCC3)cc1 1772744688 HKCOHOJYLXKQRE-UHFFFAOYSA-N 505.487 3.050 50 10 KGGE CO[C@@H]1CN(c2ncc(I)cc2Br)[C@@H](CBr)[C@H]1OC 2225088690 VXQRTVUPLGLOLW-HBNTYKKESA-N 505.976 3.062 50 10 KGGE CC(=O)OCCOCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)C(C)=C(C#N)C1=O 2314620390 PAKILHNJBVXRMW-UHFFFAOYSA-N 568.586 3.482 50 10 KGGE O=S(=O)(C[C@H](Br)c1cc(I)ccc1Br)N1CCOCC1 2145641603 HPOUAGJKOIBQST-LBPRGKRZSA-N 539.027 3.152 50 10 KGGE COC(=O)C1=c2s/c(=C/c3ccccc3Br)c(=O)n2C(N)=C(C#N)[C@H]1c1ccccc1Br 102649806 JBADTOBTYHIOLU-WAFWZSCLSA-N 573.266 3.036 50 10 KGGE COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NN=Cc2ccccc2OCC(=O)O)cc1OC 254293045 XOJRVFYACJWQEB-OENNXQPQSA-N 503.511 3.088 50 10 KGGE COc1c(OC(C)=O)ccc(C=NNC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccccc2)c1[N+](=O)[O-] 254624450 HHALETUWDDQUKN-VARIYXJGSA-N 546.492 3.179 50 10 KGGE CC(=O)Nc1cccc(C(=O)NCc2ccc(S(=O)(=O)NC(=O)Oc3ccc([N+](=O)[O-])cc3F)cc2)c1 1858957911 YDFCKSXHBLALHU-UHFFFAOYSA-N 530.490 3.100 50 10 KGGE O=C(NC[C@@H]1C[C@H]1Br)c1cc(I)cc(I)c1O 1910125258 ZJXKTFUTCHNYLD-YLWLKBPMSA-N 521.918 3.115 50 10 KGGE CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)c1ccc(B(O)O)cc1 2285025189 JXVSGGCKSGWEST-UZTOHYMASA-N 500.404 3.497 50 10 KGGE COc1ccc(CCNC(=O)CSSCC(=O)NCCc2ccc(OC)c(OC)c2)cc1OC 39254360 IGGHYXGGAIPXGT-UHFFFAOYSA-N 508.662 3.120 50 10 KGGE COc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(OC)c(I)c2)cc1Br 100078819 RLHXPODCRXQKPA-UHFFFAOYSA-N 564.199 3.020 50 10 KGGE CSCC[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)N(C)C)c1)C(=O)Nc1ccc(SC#N)cc1 1866638914 NXYNOJUFMAOHNE-IBGZPJMESA-N 506.675 3.309 50 10 KGGE COC(=O)COc1ccc(C=C(C#N)C(=O)N2CCN(c3ccccc3)CC2)cc1I 2313568203 SZJBOOGTNUBEQR-UHFFFAOYSA-N 531.350 3.099 50 10 KGGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1[C@H]2CCCC[C@H]2C[C@@H]1CBr 2358966791 HTQUTEUSYMCAFX-WWKQJJJLSA-N 501.418 3.369 50 10 KGGE COc1ccc(C(=O)NNC(=O)COc2c(C)cc(Br)cc2Br)cc1OC 13983034 MMTPTLLXQQNUGW-UHFFFAOYSA-N 502.159 3.377 50 10 KGGE O=C(CCCC(=O)OCCCc1ccccc1)NC(=S)NNC(=O)c1ccc(NC(=O)C2CC2)cc1 14016384 HSBAQYHJMFHQEA-UHFFFAOYSA-N 510.616 3.017 50 10 KGGE COCCOc1ccc(Br)cc1C(=O)NNC(=O)c1ccccc1I 100202461 BPWBAMRSUGLMMH-UHFFFAOYSA-N 519.133 3.154 50 10 KGGE COc1ccc(C=NNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1[N+](=O)[O-] 1084159372 SUQMANNLFWMTDJ-UHFFFAOYSA-N 510.572 3.296 50 10 KGGE CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NN=Cc2cc(C)n(-c3cc(C)ccc3C)c2C)cc1 1084184867 PASJQOPRINBIKK-UHFFFAOYSA-N 509.632 3.440 50 10 KGGE CCc1ccc(OCC(=O)NNC(=S)NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c(Br)c1 10450709 FAVLLIITTVUDFJ-VQHVLOKHSA-N 507.366 3.034 50 10 KGGE CCCS(=O)(=O)N(CC(=O)N(Cc1ccccc1)C1CCN(C(=O)CCCl)CC1)CC(C)C 34909790 SYFBQHJIHQITSF-UHFFFAOYSA-N 500.105 3.333 50 10 KGGE CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc(B(O)O)c(F)c3)S(C)(=O)=O)c(C3CC3)cc12 198785078 GDSKPIAEYNJODX-UHFFFAOYSA-N 554.380 3.261 50 10 KGGE in-vitro C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/NC(=O)c3[nH]cnc3C(=O)Nc3ccccc3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 253531011 ZOZQNWWRCFJXPR-ZTIPXCSQSA-N 631.730 3.091 50 10 KGGE biogenic C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@H](CBr)C2(CCCC2)C1 2175220835 LXMGSBVNOVRHHC-MGPUTAFESA-N 501.418 3.228 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CC[C@H]2[C@H](CCC[C@H]2Br)C1 2233856546 YEIHPUDKJXWAPC-ONHLAKKPSA-N 501.418 3.226 50 10 KGGE CCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2Cl)cc1 13978741 OWXWIRLUKGZSCY-UHFFFAOYSA-N 513.801 3.166 50 10 KGGE COCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccc(OCC(C)C)cc1 14663001 NAHLVJOPXYALTQ-UHFFFAOYSA-N 524.437 3.458 50 10 KGGE O=C(CSc1nnnn1-c1ccccc1)N/N=C/c1cc(Br)c(Br)cc1O 100528773 AFZQWXFBEXFZSP-UFWORHAWSA-N 512.187 3.135 50 10 KGGE C[C@@H](SCc1ccccc1)C(=O)NN=C1C(=O)N(CCN2C(=O)c3ccccc3C2=O)c2ccccc21 1084141109 JUYWJXUOBPGLLY-GOSISDBHSA-N 512.591 3.472 50 10 KGGE O=C(COc1ccc(C=NNC(=O)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1)NC[C@H]1CCCO1 1084397793 JXQIBPJUOXJTLQ-RUZDIDTESA-N 516.554 3.242 50 10 KGGE CN(C[C@@H](Br)COCc1ccccc1)S(=O)(=O)C[C@](C)(F)CN1C(=O)c2ccccc2C1=O 1978675354 CBEBRGWJUBCKTI-WZONZLPQSA-N 541.439 3.253 50 10 KGGE C=CCOC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)C(C)C 2060423697 KBGAHNYSYZDLTG-ZEQRLZLVSA-N 628.639 3.119 50 10 KGGE Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NN=C[C@]34CC[C@H](O)C[C@]3(O)CC[C@@H]3[C@@H]4CC[C@]4(C)[C@H](C5=CC(=O)OC5)CC[C@@]34O)C2)cc1 2297642505 KLYYCWJVKBHYCS-PYFYCWNWSA-N 683.868 3.211 50 10 KGGE Cc1ccc(O[C@@H](C)C(=O)NNC(=S)NC(=O)c2ccc(C)c(I)c2)cc1C 10153961 HAFYSZXBFKSPHF-AWEZNQCLSA-N 511.385 3.319 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/NC(=O)Cc3ccccc3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 253530936 JESBVNUXTAATBJ-KWAWHAECSA-N 536.669 3.044 50 10 KGGE biogenic Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NN=Cc2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)cc1 725399735 RLYJBOQRCRCSKU-MUUNZHRXSA-N 592.718 3.053 50 10 KGGE COc1ccc(NC(=O)COc2ccc(C=NNC(=O)CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)cc1 1084463483 BMFVQJSJRDUOLE-UHFFFAOYSA-N 538.626 3.246 50 10 KGGE CCOc1ccccc1C=NNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(NC(C)=O)cc1 1084540907 VMBQAQZTFIDJKO-UHFFFAOYSA-N 522.627 3.427 50 10 KGGE COc1ccc(C(=O)Oc2ccc(C=NNC(=O)CCCNC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1OC 1772720136 GGBRDSWNQLEHDF-UHFFFAOYSA-N 534.525 3.492 50 10 KGGE Cc1nc(I)c(NC(=O)[C@H]2C[C@H](Br)C2)c(I)n1 2020167256 OMHSVRZQYICPOE-IZLXSQMJSA-N 521.922 3.106 50 10 KGGE CCOc1cc(/C=N\NC(=O)c2cc(C(=O)N/N=C\c3ccc(O)c(OCC)c3)c(C)nc2C)ccc1O 48524172 RHGPFGRRVBIZPT-SYACUJGXSA-N 519.558 3.435 50 10 KGGE CCOc1cc(/C=N/NC(=O)CN2CCOCC2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 59247050 WQWREDVWYNDCAP-ZMOGYAJESA-N 521.368 3.117 50 10 KGGE Cc1ccc(C)c(OCC(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2Br)c1 100082236 VNWGOULMMRJKTB-UHFFFAOYSA-N 545.253 3.308 50 10 KGGE COc1ccccc1C(=O)NNC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1cncc(Br)c1)CCC2 101614397 XAMKJWXPKJOKPM-WPWMEQJKSA-N 540.374 3.299 50 10 KGGE COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NN=Cc2cccc(OC)c2OC)cc1 725405398 QVVKWLSZLFOAGB-UHFFFAOYSA-N 511.600 3.096 50 10 KGGE C[S@](=O)C[C@@H]([C@H](NCc1ccccc1)C(=O)O)N(NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C 381028929 YZLZHLPSDIAMAW-JPYIOJRQSA-N 519.620 3.055 50 10 KGGE CN(CCBr)CCN(C)C(=O)c1cc(I)ccc1Br 691337228 JDWMRJRNEAOEEI-UHFFFAOYSA-N 504.004 3.452 50 10 KGGE CC[C@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1ccc(B(O)O)s1 2268638219 ICAOUPBKGYBUQM-SSOJOUAXSA-N 506.433 3.340 50 10 KGGE O=C(CCCOc1ccc(Cl)cc1Cl)NC(=S)NNC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 36550893 IECHEPQOBKBRMT-MRXNPFEDSA-N 523.442 3.223 50 10 KGGE CC(C)COc1ccc(C(=O)NC(=S)NNC(=O)CCC(=O)NCc2ccccc2)cc1Br 100194040 ZDEKJQUCBQUAIG-UHFFFAOYSA-N 535.464 3.216 50 10 KGGE COc1cc(C(=O)NN=Cc2ccc(C=NNC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)cc(OC)c1OC 252462746 VWDCYMVDDFMDBZ-UHFFFAOYSA-N 550.568 3.266 50 10 KGGE COc1ccc(Cl)cc1N(CC(=O)NN=Cc1ccncc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 1084025360 YAHKBFJCUYEAPW-UHFFFAOYSA-N 517.951 3.306 50 10 KGGE CCOc1ccc([C@@H](O)CCC(=O)NN=Cc2cc(Br)c(OCC(=O)OC)c(OC)c2)cc1 1084439226 HJWVCFIZYBBKFJ-IBGZPJMESA-N 523.380 3.372 50 10 KGGE Cc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)c2ccc(F)cc2)cc1 1084624727 WXSQGIOEZIWIPY-SANMLTNESA-N 582.654 3.154 50 10 KGGE CC(C)[C@H](NC(=O)CCOCCOCCOCCOCCN=[N+]=[N-])C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 2049389425 UGEHAPNROVDNMD-CDZUIXILSA-N 817.854 3.090 50 10 KGGE Cc1ccc(C(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2)cc1Br 12572263 JWDOTCLUTMRGGI-UHFFFAOYSA-N 501.200 3.235 50 10 KGGE CCCOc1ccccc1C(=O)NNC(=S)NC(=O)c1cc(Br)ccc1OCCOC 14663003 QCBDKDAHKYJWLU-UHFFFAOYSA-N 510.410 3.212 50 10 KGGE CC[C@@H](C)[C@@H](C(=O)Oc1ccc(/C=C(\C#N)C(=O)N2CCOCC2)cc1OC)N1C(=O)c2ccccc2C1=O 101830768 WOCCWBMEHLRTNU-URKVHXRBSA-N 531.565 3.077 50 10 KGGE COC(=O)COc1c(I)cc(/C=N\NC(=O)CC[C@@H](O)c2ccccc2)cc1I 150461335 FQBPDWNUTPIYGB-OYPWENPISA-N 622.197 3.412 50 10 KGGE O=C(Cc1ccc([N+](=O)[O-])cc1)NN=Cc1cc(I)c(O)c(I)c1 1084609234 NUPSDKOZAYEFKG-UHFFFAOYSA-N 551.078 3.202 50 10 KGGE CC(=NNC(=O)c1ccccc1NS(=O)(=O)c1cccs1)c1cccc(OCC(=O)N(C)C)c1 2297635249 YDMOYWGLABVZMX-UHFFFAOYSA-N 500.602 3.170 50 10 KGGE COCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N(C)C)cc2)C(C)=C(C#N)C1=O 2314618530 PBLFDVKTTXAUKG-UHFFFAOYSA-N 545.621 3.028 50 10 KGGE COc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2C)cc1Br 100080225 HNUMSYJCSGZHGO-UHFFFAOYSA-N 531.226 3.243 50 10 KGGE COc1cc(/C=C(\C#N)C(=O)N2CCOCC2)ccc1OC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 101830511 CPCXDEGQNULHAH-CVMWMZFYSA-N 565.582 3.274 50 10 KGGE CCc1nn(-c2ccc(OC)cc2)c2c1[C@H](c1ccc(OCCN3CCOCC3)c(OC)c1)C(C#N)=C(N)O2 1865687020 HNAVSBKMEJCFPV-AREMUKBSSA-N 531.613 3.381 50 10 KGGE Cc1nc(I)c(NC(=O)C[C@@H](C)Br)c(I)n1 1901551082 OHSJXFBXCAKQNS-SCSAIBSYSA-N 509.911 3.106 50 10 KGGE CN(C[C@@H](Br)COCc1ccccc1)S(=O)(=O)CCCCN1C(=O)c2ccccc2C1=O 1916332867 LTMGNNPOVQOCGH-LJQANCHMSA-N 523.449 3.305 50 10 KGGE CCc1ccc(OCC(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2Cl)cc1 13978771 BZAYRDGAPUTJSI-UHFFFAOYSA-N 500.802 3.145 50 10 KGGE O=C(NNc1ncnc(NNC(=O)C(c2ccccc2)c2ccccc2)c1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1 101492651 UQCBAEDGGDEJTM-UHFFFAOYSA-N 528.485 3.325 50 10 KGGE CC[C@@](C)(COc1c(I)cc(I)cc1I)C(=O)NN 2343174468 JKJZLFSTLPRJDZ-LBPRGKRZSA-N 599.976 3.285 50 10 KGGE Cc1ccc(NC(=O)CCC(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2C)cc1C 13976314 JAZRWLSGBASJCZ-UHFFFAOYSA-N 521.437 3.194 50 10 KGGE COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)CNC(=O)c2ccc(OC)c(OC)c2)cc1 48572186 ZJQLHNJZWBQUHU-OKCVXOCRSA-N 513.554 3.445 50 10 KGGE CC1=C(C#N)C(=O)NC(=O)/C1=C/Nc1ccc(Oc2ccc(N/C=C3/C(=O)NC(=O)C(C#N)=C3C)cc2)cc1 109206787 BGUJGBPSCFDDSO-RNIAWFEPSA-N 520.505 3.063 50 10 KGGE CCOCCOc1cccc(C(=O)NC(=S)NNC(=O)COc2ccc(Cl)cc2Br)c1 100248715 GISNQSHDOHTNKD-UHFFFAOYSA-N 530.828 3.232 50 10 KGGE COc1ccc(S(=O)(=O)N(C)CCc2ccccc2)cc1N1CCN(C(=O)C(Cl)Cl)CC1 103117215 PWPNLFLCRGMFKR-UHFFFAOYSA-N 500.448 3.011 50 10 KGGE C=CCn1c(CCc2ccc(I)cc2)nnc1S[C@@H](C)C(=O)NNC(=O)C(C)C 253567472 KCBXZESHQCBRGQ-AWEZNQCLSA-N 527.432 3.138 50 10 KGGE COc1cc(C=C2SC(=O)N(CCNC(=O)C(C#N)=Cc3ccc4c(c3)OCO4)C2=O)cc(OC)c1OC 2297713412 ZIJYWJJHWMSHNE-UHFFFAOYSA-N 537.550 3.201 50 10 KGGE COC(=O)COc1c(I)cc(C=NNC(=O)CC[C@H](O)c2ccccc2)cc1I 725380446 FQBPDWNUTPIYGB-KRWDZBQOSA-N 622.197 3.412 50 10 KGGE CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1ccc(B(O)O)cc1 2285035151 FGNOXZQVKOQRAQ-MHZLTWQESA-N 500.404 3.278 50 10 KGGE COc1cc(C=C(C#N)C(=O)NCc2ccco2)ccc1OC(=O)CCCN1C(=O)c2ccccc2C1=O 2314738019 GDKRRORIXCZKGM-UHFFFAOYSA-N 513.506 3.493 50 10 KGGE CCOc1ccc([C@H](O)CCC(=O)N/N=C/c2cc(OC)c(OCC(=O)O)cc2Br)cc1 58894212 NJGGMGVDLNHETJ-SZMVHAFZSA-N 509.353 3.284 50 10 KGGE COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2nccs2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)C)C(C)C 160904859 HQUYNJRNCQHVNN-DZUOILHNSA-N 682.844 3.493 50 10 KGGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CC2(CCCC2)C[C@H]1CBr 2164499832 DCOGLGYTATWOMP-MGPUTAFESA-N 501.418 3.370 50 10 KGGE NNC(=O)[C@H]1CC[C@@H](COc2c(I)cc(I)cc2I)C1 2181784558 SMSWSKCRCRTNNH-SFYZADRCSA-N 611.987 3.285 50 10 KGGE CC[C@@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1cc(B(O)O)cs1 2268647484 ZGBDTVSWURMDOH-CRICUBBOSA-N 506.433 3.340 50 10 KGGE C[C@@H](Br)C[C@H]1COCCN1S(=O)(=O)CCCCCCN1C(=O)c2ccccc2C1=O 2364218302 YNXVVARWKRAYPB-SJORKVTESA-N 501.443 3.047 50 10 KGGE CC(C)(C)OC(=O)NCCCCCC(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)NCCSS(C)(=O)=O 94303191 JRPSAHPEXFGSLV-OAJQQGRKSA-N 836.157 3.054 50 10 KGGE in-vitro CCOCCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1Br 100234964 JZFXNHPNAOEILK-UHFFFAOYSA-N 575.279 3.341 50 10 KGGE CN(C)c1ccc(/C=N/NC(=O)c2nonc2C(=O)N/N=C/c2ccc(N(C)C)c(Br)c2)cc1Br 103750878 ULMGNJPUJRRLEE-KOZSXFMUSA-N 606.279 3.254 50 10 KGGE Cc1ccc(OCC(=O)NN=C2C(=O)N(CCN3C(=O)c4ccccc4C3=O)c3ccccc32)cc1Cl 1084475860 XDKDJGVVGDVDCI-UHFFFAOYSA-N 516.941 3.191 50 10 KGGE CCC[C@H](NC(=O)CCS(=O)(=O)c1ccc(OC)c(OC)c1)C(=O)Nc1ccc(SC#N)cc1 1866801064 RWSRKIRCLCBJEL-IBGZPJMESA-N 505.618 3.364 50 10 KGGE O=C(c1cc(I)ccc1Br)N1C[C@H](Br)[C@H]2COC[C@H]21 2102179995 GIZVKTJMHJWEGO-ADEWGFFLSA-N 500.956 3.288 50 10 KGGE CO[C@H]1[C@@H](CBr)N(c2ncc(I)cc2Br)C[C@H]1OC 2225088691 VXQRTVUPLGLOLW-MXWKQRLJSA-N 505.976 3.062 50 10 KGGE C[C@H]1CCCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3/C=C(/C#N)C(=O)N[C@@H]3CCS(=O)(=O)C3)c2)C1 101014621 MDCMNYYFZCHANK-OJFZPYELSA-N 593.731 3.170 50 10 KGGE Nc1c(NNC(=O)c2ccc(Br)cc2)ncnc1NNC(=O)c1ccc(Br)cc1 101567672 CFFSOLYAEQEVFS-UHFFFAOYSA-N 521.173 3.098 50 10 KGGE O=C(NNS(=O)(=O)c1ccc2ccccc2c1)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21 245245735 NONUTUYRMVMYKN-DHWOPMESSA-N 558.653 3.394 50 10 KGGE COc1ccc(OCCCC(=O)NNC(=O)Cn2cnc3scc(-c4ccc(C)cc4)c3c2=O)cc1 1860770267 AOVRWJAXVBFQLH-UHFFFAOYSA-N 506.584 3.449 50 10 KGGE CCOC(=O)[C@@H]1CCCN(c2nc3c(C)cccn3c(=O)c2/C=C(/C#N)S(=O)(=O)c2ccccc2)C1 34254532 QPDHQTHFBIELFX-CBAAQYGVSA-N 506.584 3.121 50 10 KGGE COc1ccc(/C(C)=N/NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2N)cc1OC 58989827 VGFZBYDLIGUCBR-FSJBWODESA-N 505.398 3.071 50 10 KGGE CCCCC(=O)Nc1ccc(C(=O)NNC(=O)CCCC(=O)NNC(=O)c2ccc(NC(=O)CCCC)cc2)cc1 100103108 KWZDBCCOWXIXHF-UHFFFAOYSA-N 566.659 3.337 50 10 KGGE CCOc1cc(/C=C(\C#N)C(=O)NCc2ccco2)ccc1OC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 101734798 KJAACOMCMCWXGI-QGOAFFKASA-N 558.503 3.402 50 10 KGGE Cc1cccc(C)c1OCC(=O)NCCc1ccc(S(=O)(=O)NC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 1859005406 DBYJVHNBENATQB-UHFFFAOYSA-N 527.555 3.427 50 10 KGGE CC[C@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)c1cccc(B(O)O)c1 2283987021 IGYAKCPTXRRDPN-RWYJCYHVSA-N 500.404 3.497 50 10 KGGE CCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)CNS(=O)(=O)c3ccccc3)cc2OC)cc1 254482411 MZTWOALDMDNDBO-UHFFFAOYSA-N 525.583 3.132 50 10 KGGE COc1cc(C=NNC(=O)CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)ccc1OCc1ccccc1 254905705 ZYAZUCIXKOINTB-UHFFFAOYSA-N 536.654 3.039 50 10 KGGE COc1ccc(OC)c(C=C(NC(=O)c2ccccc2)C(=O)NN=C2C(=O)Nc3c(C)cc([N+](=O)[O-])cc32)c1 2297624382 QXSNHMFVBNYZCX-UHFFFAOYSA-N 529.509 3.164 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=NNC(=O)c3ccccc3[N+](=O)[O-])[C@]1(O)CC[C@H]2C1=CC(=O)OC1 2297642417 CPYGLZSHOFZGRI-HWAWHHLPSA-N 567.639 3.023 50 10 KGGE CC1=NN(c2ccccc2)C(=O)/C1=C\NNC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 15018415 LRVMIIFNKQFGQJ-KKUQKCKKSA-N 510.510 3.293 50 10 KGGE O=C(COc1ccccc1)N/N=C\c1cc(I)cc(I)c1O 105503492 SPPFZFKWAWXJOA-LSCVHKIXSA-N 522.080 3.131 50 10 KGGE N#CSc1ccc(NC(=O)[C@H](CO)NC(=O)CCC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)cc1 1867045919 MRLQAXXAXRNELP-VQTJNVASSA-N 523.640 3.429 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N(CCBr)Cc1cccs1 2114666554 XKAOLVUWALTFPF-IBGZPJMESA-N 503.415 3.299 50 10 KGGE COc1cccc(/C=N/NC(=O)CCCSc2nnc(-c3ccc(Br)cc3)n2N)c1O 58990088 GMQZOAZDWPHPFF-FSJBWODESA-N 505.398 3.158 50 10 KGGE COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccccc3Cl)cc2OC)cc1OC 100869809 ISVRKSWIDOSIEZ-IPPBACCNSA-N 525.945 3.465 50 10 KGGE O=C(N/N=C\c1ccc(-c2ccc3c(c2)COC3=O)o1)C(=O)N/N=C/c1ccc(-c2ccc3c(c2)COC3=O)o1 101651867 CCIPBXNEWBDPKX-LFVAYITMSA-N 538.472 3.148 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/NC(=O)c3[nH]cnc3C(=O)Nc3ccccc3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 253531012 ZOZQNWWRCFJXPR-ZXNQUVJKSA-N 631.730 3.091 50 10 KGGE biogenic O=C(CSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)NNC(=O)c1cccs1 386826625 GBKSCKXASZMVQU-FQEVSTJZSA-N 525.608 3.234 50 10 KGGE O=C(CSCC(=O)Nc1ccccc1)NN=C1C(=O)N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc21 1084578287 FEXHCNIPXRMLQF-UHFFFAOYSA-N 503.540 3.334 50 10 KGGE C[C@H]1CCc2c(sc3ncn([C@H](C)C(=O)NNS(=O)(=O)c4ccc(C(C)(C)C)cc4)c(=O)c23)C1 1860770662 QWFBJVXUVUMQTJ-LSDHHAIUSA-N 502.662 3.451 50 10 KGGE CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1ccccc1B(O)O 2283968136 CHWKVEVNZLEFRR-PPHZAIPVSA-N 500.404 3.278 50 10 KGGE COc1ccc(C=CC(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2Br)cc1OC 2313617122 HBKJZBOVPMZCAG-UHFFFAOYSA-N 573.263 3.343 50 10 KGGE COc1cc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)c3cccc(C)c3)cc2)cc(OC)c1OC 12569868 BHIZKDWFKKFCJN-UHFFFAOYSA-N 522.583 3.222 50 10 KGGE COc1ccc2c(c1)/C(=N/NC(=O)CCCCC(=O)N/N=C1/C(=O)N(C(C)C)c3ccc(OC)cc31)C(=O)N2C(C)C 100870146 ANBUBYHYLNKKPI-DENOHBPFSA-N 576.654 3.115 50 10 KGGE C[C@H](Oc1c(F)cccc1/C=N\NC(=O)c1cc(F)ccc1NS(=O)(=O)c1cccs1)C(=O)O 675030350 MINLTZQSCMFMAM-RQSOKRQSSA-N 509.512 3.443 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCN[C@@]1(C(=O)O)CN(Cc2ccccc2)[C@@]2(CCOC2)C1 2377095144 FVALFPCAIUINFY-BJKOFHAPSA-N 511.710 3.371 50 10 KGGE Cc1ccc(OCC(=O)NNC(=S)NC(=O)COc2ccc(Br)c(C)c2)c(Br)c1 100081920 CAMXFXLHEAWYSW-UHFFFAOYSA-N 545.253 3.308 50 10 KGGE CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@@H]3O[C@H](c4ccc(OC)cc4)O[C@@H]23)N(C)C1 504386035 YJMGLQNIAMOTBS-NMZWZHBESA-N 543.126 3.159 50 10 KGGE in-vitro COc1cc(OC)c(C=NNC(=O)c2nn(Cc3ccc([N+](=O)[O-])cc3)cc2[N+](=O)[O-])cc1Br 1084261206 SWYUCKBTSOSFKQ-UHFFFAOYSA-N 533.295 3.291 50 10 KGGE Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NN=Cc2ccc(OCC(=O)NC(C)C)cc2)cc1 1084616145 WQLBSJKVDLVNGK-UHFFFAOYSA-N 550.681 3.282 50 10 KGGE COc1ccc(CC(=O)NNC(=S)NC(=O)COc2ccc3ccccc3c2Br)cc1 12503334 HHUYIQZDSONUTI-UHFFFAOYSA-N 502.390 3.254 50 10 KGGE CCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(C)c(I)c2)cc1 100083506 VTEFWJCHWVOMSZ-UHFFFAOYSA-N 524.384 3.288 50 10 KGGE O=C(Cc1ccc([N+](=O)[O-])cc1)NNc1ncnc(Nc2ccc(I)cc2)c1[N+](=O)[O-] 101490051 VLGWAUKPWIRLDO-UHFFFAOYSA-N 535.258 3.327 50 10 KGGE CCn1c(SCC(=O)NN=Cc2ccc(OC)c(OC)c2OC)nnc1-c1ccc(OC)c(OC)c1 254291942 PCORCUIGBHWBET-UHFFFAOYSA-N 515.592 3.250 50 10 KGGE CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cccn2c1C(=O)NN=Cc1cc(OC)c(OC)c(OC)c1 254623878 LRQIBGDSQYAHJQ-UHFFFAOYSA-N 579.697 3.405 50 10 KGGE Cc1ccc(N2C(=O)C(=CNNC(=O)CSc3nnnn3-c3ccccc3C)c3ccccc3C2=O)cc1 2042445209 AZOHWZVQQRVKBL-UHFFFAOYSA-N 525.594 3.220 50 10 KGGE CN1CCN(C(=O)c2ccc(Br)cc2I)C[C@@H]1CBr 2142293047 ZQNUEQFGYJQNFJ-JTQLQIEISA-N 501.988 3.205 50 10 KGGE C[C@H]1CN(S(=O)(=O)CCCCCCN2C(=O)c3ccccc3C2=O)C[C@@H](CCBr)O1 2364217016 SSCHMVVMSOLTPN-DLBZAZTESA-N 501.443 3.047 50 10 KGGE CC[C@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(OC)c(B(O)O)c1 2365288203 KSHZCBGXJSBXEF-MRDQGFSESA-N 502.376 3.267 50 10 KGGE Cc1c(NC(=O)/C(C#N)=C\c2c(N3CCCCCC3)nc3ccccn3c2=O)c(=O)n(-c2ccccc2)n1C 4481294 FCFJODRCPRBHNY-UZYVYHOESA-N 523.597 3.418 50 10 KGGE Cn1cc(S(=O)(=O)Nc2cc(I)cc(I)c2)c(CCl)n1 2180012451 RQCOCVGTTVYRLY-UHFFFAOYSA-N 537.548 3.169 50 10 KGGE COc1cc(B(O)O)ccc1NC(=O)[C@@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21 2285028245 BNHBQSMPMOQLQY-RUZDIDTESA-N 502.376 3.267 50 10 KGGE CCOc1ccc(C=NNC(=O)c2nonc2C(=O)NN=Cc2ccc(OCC)c(OCC)c2)cc1OCC 1084289677 KCCOMWCSFNDNAF-UHFFFAOYSA-N 538.561 3.192 50 10 KGGE CC[C@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1cc(C)c(B(O)O)s1 2268653106 YIAKTFBBBHVFMU-UPCLLVRISA-N 506.433 3.306 50 10 KGGE CCc1ccc(OCC(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C3CC3)cc2)c(Br)c1 13978615 NWNOIBQQQVQGRW-UHFFFAOYSA-N 519.421 3.075 50 10 KGGE CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cccn2c1C(=O)N/N=C/c1cccc(OC)c1 20076094 DAMKAZMVKCVXCH-PCLIKHOPSA-N 519.645 3.388 50 10 KGGE CCCCOCCOCCOCCO[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1I 312181284 VFQVRWDUXXGAHR-IAGOWNOFSA-N 501.402 3.276 50 10 KGGE COc1cc(/C=C(\C#N)C(=O)N2CCN(c3ccccc3)CC2)cc(I)c1OCC#N 1084264531 NXJZJDOXSSZCLB-QGOAFFKASA-N 528.350 3.458 50 10 KGGE O=C(NC[C@H]1C[C@H]1Br)c1cc(I)cc(I)c1O 2020189746 ZJXKTFUTCHNYLD-SVGQVSJJSA-N 521.918 3.115 50 10 KGGE C#Cc1ccc(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 2060424383 RSGZWHBUQWOJSU-UHFFFAOYSA-N 825.902 3.491 50 10 KGGE CC(=O)OCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCOCC3)c2)C(C)=C(C#N)C1=O 2314620381 ORZKOMMOVNEEQF-UHFFFAOYSA-N 629.695 3.106 50 10 KGGE COc1ccc(C=CC(=O)NNC(=O)Cn2cnc3scc(-c4ccc(C)cc4)c3c2=O)cc1OC 2325894485 GUKOGAGNZIBJCQ-UHFFFAOYSA-N 504.568 3.311 50 10 KGGE COCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccc2ccccc2c1 100203252 QQWDZWZKWGUSRG-UHFFFAOYSA-N 532.416 3.342 50 10 KGGE CC1=C(C#N)C(=O)N(C[C@H]2CCCO2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 101337079 SGQWBXJIOIWRKU-SECKTWPTSA-N 613.696 3.331 50 10 KGGE COc1ccc(C(=O)Oc2ccc(C=NNC(=O)CN3CCN(CC(=O)NN=Cc4ccc(OC(=O)c5ccc(OC)cc5)cc4)CC3)cc2)cc1 254485956 IVXARLQCWRZQRK-UHFFFAOYSA-N 706.756 3.360 50 10 KGGE O=C(CN1CCOCC1)NN=Cc1cc(Cl)c(OCc2cccc([N+](=O)[O-])c2)c(Br)c1 1083932389 JZOBQNIFXSHANV-UHFFFAOYSA-N 511.760 3.372 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCCCS(=O)(=O)N1C[C@H](Br)[C@H](Br)C1 2301106435 JZFCHNHENURIGF-IYBDPMFKSA-N 522.259 3.015 50 10 KGGE CC(C)(C)NC[C@H](CCl)OC(=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)O 4352854 MARCOYCSKVPQHB-XUVXKRRUSA-N 505.951 3.061 50 10 KGGE C[C@@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)NNC(=O)COc1ccc(Br)cc1Br 100155043 AAWIGUQQELYUDP-SNVBAGLBSA-N 517.130 3.114 50 10 KGGE COc1cc(/C=C(\C#N)C(=O)N2CCOCC2)ccc1OC(=O)[C@@H](CC(C)C)N1C(=O)c2ccccc2C1=O 101830979 KLKNIFJMRVJJCC-QFXGEWDLSA-N 531.565 3.077 50 10 KGGE N#CC1=C(c2ccccc2)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCOCC3)cc2)C(=O)N([C@@H]2CCS(=O)(=O)C2)C1=O 150411462 MCVSUEIXOFFUHB-OGBGOWNMSA-N 709.806 3.477 50 10 KGGE COc1ccccc1[C@@H]1OC(=N)C(=NNC(=O)c2cccc([N+](=O)[O-])c2)C1=NNC(=O)c1cccc([N+](=O)[O-])c1 254441389 QNENGKGCIABDFE-QFIPXVFZSA-N 545.468 3.132 50 10 KGGE COC(=O)[C@H](c1cccc(Cl)c1)N1CC[C@@H](SSCC[C@H](NC(C)=O)C(=O)O)/C(=C\C(=O)O)C1 575627315 QSUYEXUNTZSJQT-HDXVDGQWSA-N 531.052 3.000 50 10 KGGE in-vitro COc1ccc(NS(=O)(=O)c2cccs2)c(C(=O)N/N=C\c2cccc(C)c2OCC(=O)O)c1 1083102371 DLKXVYXSGQARGN-FMCGGJTJSA-N 503.558 3.093 50 10 KGGE COc1cc(C=NNC(=O)CN2CCOCC2)cc(I)c1OCc1ccc(Br)cc1 1084356183 GCDXVIAUUORHMD-UHFFFAOYSA-N 588.240 3.424 50 10 KGGE O=C(NN=Cc1ccc(Cl)c(Cl)c1)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 1084491150 WLVFOWJQGVZUGO-HSZRJFAPSA-N 581.503 3.208 50 10 KGGE COc1cccc(/C=C/C(=O)NCc2ccc(S(=O)(=O)NC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)c1 1858958604 HXEVCOKAKNRVAA-VGOFMYFVSA-N 511.512 3.410 50 10 KGGE CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1ccccc1B(O)O 2285036554 SCPREJZRINZMSC-MHZLTWQESA-N 500.404 3.278 50 10 KGGE COc1cc(/C=C2/C(=O)N(CCOCCOC(C)=O)C(=O)C(C#N)=C2C)ccc1OCc1ccccc1 101341701 FBEWAEZYPHIKSI-HZHRSRAPSA-N 504.539 3.446 50 10 KGGE CN(c1ccc(C(=O)NN=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1)S(=O)(=O)c1ccccc1 254819018 UNEQKGIMFQORRJ-UHFFFAOYSA-N 523.571 3.020 50 10 KGGE O=C(NN=Cc1ccc([N+](=O)[O-])cc1)C(=Cc1ccc([N+](=O)[O-])cc1)C(=O)NN=Cc1ccc([N+](=O)[O-])cc1 254838032 GMFBRDKLZFHNOO-UHFFFAOYSA-N 531.441 3.095 50 10 KGGE N#CCCCN1C(=O)C(=NNC(=O)/C(=C/c2ccc3c(c2)OCO3)NC(=O)c2ccccc2)c2ccccc21 254352515 UHJOAVOKNDLFPT-YUDDUPNWSA-N 521.533 3.357 50 10 KGGE COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NN=Cc2ccc(OC)c(OC)c2)cc1 1084313439 PKVKZOQNRFPKRN-UHFFFAOYSA-N 511.600 3.096 50 10 KGGE N#CSc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)cc2)cc1 1866642934 BVNJTPZPNYHKRA-LOSJGSFVSA-N 583.713 3.200 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CC2(CCC2)CC[C@H]1CBr 2164502564 QFQUCLQIFTVJQF-YWZLYKJASA-N 501.418 3.370 50 10 KGGE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CC[C@@H](Br)C[C@@H]1C(F)(F)F 2361462813 OSLBPHSWCUMLSB-IUODEOHRSA-N 511.360 3.429 50 10 KGGE CCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccc(NC(=O)C(C)C)cc1 14655784 ILFFSOSWVFUBMI-UHFFFAOYSA-N 507.410 3.392 50 10 KGGE O=C(CSc1nnc(-c2ccccc2Br)n1-c1ccccc1)NNC(=O)C(F)(F)F 20829368 TYJDLRAUDWCHJC-UHFFFAOYSA-N 500.300 3.499 50 10 KGGE C=CCn1c(CNc2ccc(I)cc2)nnc1S[C@H](C)C(=O)N/N=C/c1c(C)nn(CCO)c1C 253565313 HOYUBRWUMPVNEC-FCLYZYNOSA-N 608.510 3.117 50 10 KGGE CC(C)C[C@H](NC(=O)CCCNC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@@H]([C@@H]1C)[C@@]24OO3)C(=O)O 504499861 UKEGJFCNVSBHRO-PTZOAHDSSA-N 582.691 3.030 50 10 KGGE biogenic CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)C(C#N)=Cc2ccc(OCCOC)cc2)cc1 2331123181 NZHWCCRNQAZXTI-UHFFFAOYSA-N 500.577 3.045 50 10 KGGE NNC(=O)[C@H]1C[C@H]1CCCOc1c(I)cc(I)cc1I 2362625081 NLSXGFAMHCKJDY-APPZFPTMSA-N 611.987 3.285 50 10 KGGE O=C(COc1ccc(Br)cc1Br)NC(=S)NNC(=O)Nc1ccccc1 12571325 JMBDBGVNTIOADZ-UHFFFAOYSA-N 502.188 3.318 50 10 KGGE CCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1=O 101332442 NFITZYHTQHNZLR-KOEQRZSOSA-N 557.632 3.172 50 10 KGGE COc1cc(Br)c(C=NNC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1OC 252596223 CHKJBEXDMDJNPG-QGZVFWFLSA-N 530.828 3.423 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=NNC(=O)c3ccccc3F)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 254529079 VOLDYLFKUZIQBG-OMSONKMWSA-N 540.632 3.254 50 10 KGGE CC(C)(CCOc1c(I)cc(Cl)cc1I)C(=O)NN 395625583 CEFLWFNLRIZARI-UHFFFAOYSA-N 508.525 3.334 50 10 KGGE O=C(NN=Cc1cccc2ccccc12)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 1083921724 NEVBPXQCEJXJJQ-MHZLTWQESA-N 562.673 3.054 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=NNC(=O)Cc3ccc(F)cc3)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 2297642653 ZVUGNPRMQLKNSZ-LXNATLJVSA-N 554.659 3.183 50 10 KGGE COc1ccccc1C=CC(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1Br 2313624766 CKEJGMAAWBMQSQ-UHFFFAOYSA-N 543.237 3.334 50 10 KGGE Cc1cccc(OCC(=O)NC(=S)NNC(=O)COc2c(C)cc(Br)cc2Br)c1 100079040 QTIAACMPGLTYMM-UHFFFAOYSA-N 545.253 3.308 50 10 KGGE COc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccccc1I 100228256 LRHFGRFZMLTUHG-UHFFFAOYSA-N 534.173 3.012 50 10 KGGE COc1ccc2c(c1)/C(=N\NC(=O)CC(=O)N/N=C1/C(=O)N(CCC(C)C)c3ccc(OC)cc31)C(=O)N2CCC(C)C 100870269 BOJCPZPMRLYENW-FFUAXAOHSA-N 590.681 3.220 50 10 KGGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N[C@@H](CCBr)COCc1ccccc1 1902792813 OMGNLWUNTKGNCA-FDDCHVKYSA-N 541.439 3.301 50 10 KGGE COc1ccccc1O[C@H](C)C(=O)NNC(=O)COc1ccc(Br)cc1Br 14006713 WRTXWMOUUKEGQF-LLVKDONJSA-N 502.159 3.214 50 10 KGGE O=S(=O)(CCCl)Nc1c(I)cc(I)cc1I 232295558 OUNBBFCDDNIREJ-UHFFFAOYSA-N 597.381 3.481 50 10 KGGE COc1cc(C=NNC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)cc(I)c1OC 1083999657 ODTIEXLMYYCSPV-UHFFFAOYSA-N 521.233 3.416 50 10 KGGE C=CCNC(=O)C(=O)NN=Cc1ccc(CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)o1 1084434915 SFDYBHUPSMVIAT-UHFFFAOYSA-N 529.018 3.385 50 10 KGGE CC1CCN(c2ccc(N3C[C@H](C(=O)N4CCC[C@@H](C(=O)NNc5ccccn5)C4)CC3=O)cc2)CC1 1872962454 TWJJPNMKWTTWHC-FGZHOGPDSA-N 504.635 3.053 50 10 KGGE Cc1cc(B(O)O)c(CN(C)C(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)s1 2268612807 LVEGHEGOEMZSMQ-RUZDIDTESA-N 506.433 3.258 50 10 KGGE N#CC(=CNc1ccc(S(N)(=O)=O)cc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 2324599213 SOOJNAITFMSUSB-UHFFFAOYSA-N 501.612 3.087 50 10 KGGE O=S1(=O)C[C@H](OCc2ccc(I)c(Br)c2)[C@@H](Br)C1 2325376976 PVLJUXMEQPJLNY-ONGXEEELSA-N 509.985 3.131 50 10 KGGE COc1cc(C=NNC(=O)CCCNC(=O)c2ccccc2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 1772719786 VRZKYVQRHPYLPT-UHFFFAOYSA-N 504.499 3.483 50 10 KGGE Cc1c(C(=O)NNC(=O)c2cccc(Cl)c2)oc2c1C(=NNS(=O)(=O)c1ccc(F)cc1)CCC2 1772752158 WIACSCXIGCVTDP-UHFFFAOYSA-N 518.954 3.474 50 10 KGGE COC(=O)[C@H]1O[C@@H](N(C(=O)Cl)c2ccc(Cl)c(C(F)(F)F)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 1848437614 MZCNIETZDJCKRS-IECFSIQFSA-N 574.288 3.217 50 10 KGGE COc1c(C=NNC(=O)c2cccc([N+](=O)[O-])c2)cc(C)cc1C=NNC(=O)c1cccc([N+](=O)[O-])c1 2297672169 MCLFYALEWXAFIK-UHFFFAOYSA-N 504.459 3.348 50 10 KGGE COc1cc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C3CCCCC3)cc2)cc(OC)c1OC 12569911 KRHIDFSOBQELFI-UHFFFAOYSA-N 514.604 3.181 50 10 KGGE CSCCOC(=O)COc1ccc(/C=N/NC(=O)CN(c2ccc3c4c(cccc24)CC3)S(C)(=O)=O)cc1 103748783 ZFYDGOYAAQSIHB-LQKURTRISA-N 555.678 3.140 50 10 KGGE COc1ccc(C=CC(=O)NNC(=O)COc2ccc(Br)cc2Br)cc1OC 2313601833 ARMIPDXOGJISTK-UHFFFAOYSA-N 514.170 3.468 50 10 KGGE Cc1nc2c3ccccc3nc(NNC(=O)CCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2n1 8599073 OXQIUEAZDGMWMD-UHFFFAOYSA-N 526.523 3.177 50 10 KGGE COCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C(C)C)cc2)cc1Br 100201999 OAQMODKGYWGCQB-UHFFFAOYSA-N 537.436 3.018 50 10 KGGE CC(=O)O[C@H]1[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 1083817561 PNWMRJFXDHQSLQ-VUBDRERZSA-N 504.649 3.262 50 10 KGGE CC(=NNC(=O)CN(c1ccccc1Cl)S(C)(=O)=O)c1cccc(I)c1 1084597758 YGBKQOXVSVNWCC-UHFFFAOYSA-N 505.765 3.251 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2267366952 MRYHRXOLGPERHT-UHFFFAOYSA-N 524.561 3.232 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=NNC(=O)c3ccccc3[N+](=O)[O-])[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 2297642420 CPYGLZSHOFZGRI-WGOVGHMOSA-N 567.639 3.023 50 10 KGGE CCCCOCCOCCOCCO[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1I 312181283 VFQVRWDUXXGAHR-DLBZAZTESA-N 501.402 3.276 50 10 KGGE CC[C@H](C)[C@H](NC(=O)CCCNC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)C(=O)O 504347748 MKLSGYFZQOELAG-UBIXRRBISA-N 582.691 3.030 50 10 KGGE biogenic COc1c(Br)c(C[C@@H]2CC(C(=O)NN=Cc3ccc(F)cc3)=NO2)c(OC)c2c1OCO2 15085966 VULRSVHFQOCICZ-CYBMUJFWSA-N 508.300 3.172 50 10 KGGE O=C(N/N=C1/C(=O)N(CN2CCc3ccccc3[C@H]2CN2C(=O)c3ccccc3C2=O)c2ccccc21)c1cccnc1 102550800 IWGQMVVVVNQBSK-BNRUPHNUSA-N 570.609 3.415 50 10 KGGE CC(=NNC(=O)CN(c1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2 1084265597 DPOKSNHETITJLA-UHFFFAOYSA-N 510.528 3.102 50 10 KGGE CN(C1(CBr)CCSCC1)S(=O)(=O)CC(C)(C)CN1C(=O)c2ccccc2C1=O 2114717727 VODWMAYYPOYLFH-UHFFFAOYSA-N 503.484 3.231 50 10 KGGE CC(C)(C)[C@]1(CBr)CCN(S(=O)(=O)C[C@@](C)(F)CN2C(=O)c3ccccc3C2=O)C1 2164486272 FKLNGIOLHMIAPT-SFTDATJTSA-N 503.434 3.474 50 10 KGGE O=C(CCCNC(=O)c1ccc([N+](=O)[O-])cc1)N/N=C\c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1 34982327 BYROFEQZBCVIML-YUMHPJSZSA-N 519.470 3.383 50 10 KGGE CC(C)COc1ccc(C(=O)NNC(=O)CCCC(=O)NNC(=O)c2ccc(OCC(C)C)cc2)cc1 100139328 XSAVJHLPZFZAAZ-UHFFFAOYSA-N 512.607 3.149 50 10 KGGE COC(=O)COc1ccc(C=NNC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 1084540279 IGOMXVPYANOOQN-UHFFFAOYSA-N 605.025 3.463 50 10 KGGE O=C(NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2F)cc1)Oc1ccc([N+](=O)[O-])cc1F 1859003096 BGAPGCLTOIAZCJ-UHFFFAOYSA-N 505.455 3.323 50 10 KGGE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@@H](CBr)[C@@H](C(F)(F)F)C1 2163288607 LACOTLACJRYISM-DOMZBBRYSA-N 511.360 3.144 50 10 KGGE O=C(C=Cc1ccc(F)cc1)NC(=S)NNC(=O)COc1ccc(Br)cc1Br 2313617222 QEDIKMXISQAEKT-UHFFFAOYSA-N 531.201 3.465 50 10 KGGE Cc1ccc(OCC(=O)NNC(=S)NC(=O)COc2ccc3ccccc3c2)c(Br)c1 12502638 HPSZWFRMEHFHSX-UHFFFAOYSA-N 502.390 3.390 50 10 KGGE CN(C[C@@H]1C[C@H]1Br)C(=O)c1cc(I)cc(I)c1O 2076221251 UVVQWWSNBSDHNH-IMTBSYHQSA-N 535.945 3.457 50 10 KGGE O=C1C(Br)=C(O)C(Br)=C/C1=C\NNC(=O)C(O)(c1ccccc1)c1ccccc1 135998885 WHPLXLOPFZLMTE-OUKQBFOZSA-N 520.177 3.453 50 10 KGGE CC(=O)O[C@@H]1[C@H](F)[C@H](n2cc(C)c(O)nc2=O)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C 616585890 KOBMMZZVZSYEQR-DDRRAVBJSA-N 540.664 3.001 50 10 KGGE Cc1cc(C=NNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c(C)n1-c1ccccc1 1083942753 AUOYHDIZLCUVQR-LJAQVGFWSA-N 605.742 3.308 50 10 KGGE CC(C)(C)OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCSSc1ccccn1 2049382226 FCZKOZVLGIVCNS-UHFFFAOYSA-N 694.910 3.193 50 10 KGGE O=C(COc1ccc(Cl)cc1Cl)NNc1ncnc(NNC(=O)c2ccc(F)cc2)c1[N+](=O)[O-] 40657965 IDGBOYDDDYRDRE-UHFFFAOYSA-N 510.269 3.110 50 10 KGGE COC(=O)C[C@@H]1SC2=C(C(=O)Nc3ccc(OC)cc3)[C@H](c3c(F)cccc3F)C(C#N)=C(N)N2C1=O 101382618 BGQSUJJQMVUVNX-HKUYNNGSSA-N 526.521 3.122 50 10 KGGE COc1ccccc1N(CC(=O)NN=Cc1ccc(OCC(=O)Nc2ccccc2Cl)cc1)S(C)(=O)=O 252598715 DCNYJQQTQOPWEI-UHFFFAOYSA-N 545.017 3.282 50 10 KGGE CCOc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCCCC2)ccc1OCc1ccc(F)cc1 254521311 SFMXFCOKHRTMPE-UHFFFAOYSA-N 563.594 3.099 50 10 KGGE O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NN=Cc1cc([N+](=O)[O-])ccc1N1CCOCC1 1084562819 FZVBNMGXXBQBME-UHFFFAOYSA-N 558.016 3.430 50 10 KGGE Cc1nn(-c2ccc(F)cc2)c(Cl)c1C=CC(=O)NNC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3 2040436914 CBDNIMRWJFHIFN-UHFFFAOYSA-N 506.925 3.104 50 10 KGGE Cc1cccc(C(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2Br)c1 12500779 AMLHXHMNVZHLBW-UHFFFAOYSA-N 501.200 3.235 50 10 KGGE CCOc1ccc([C@@H](O)CCC(=O)N/N=C/c2cc(OC)c(OCC(=O)OC)cc2Br)cc1 58894224 PHYZNQVCXSKAGJ-KTCKORJGSA-N 523.380 3.372 50 10 KGGE Cc1ccc(C)c(NC(=O)CCC(=O)NNC(=S)NC(=O)c2ccc(C)c(I)c2)c1 100083481 KYYGGXJOJWZCDU-UHFFFAOYSA-N 538.411 3.271 50 10 KGGE CS(=O)(=O)N(CC(=O)N/N=C/c1ccc(OCC(=O)N2CCCCC2)cc1)c1ccc2c3c(cccc13)CC2 103748788 VDFCONBTPDWSDJ-UXHLAJHPSA-N 548.665 3.246 50 10 KGGE COc1c(OC(C)=O)ccc(C=NNC(=O)/C(=C/c2ccc3c(c2)OCO3)NC(=O)c2ccccc2)c1[N+](=O)[O-] 254624449 HHALETUWDDQUKN-ANZQKGGGSA-N 546.492 3.179 50 10 KGGE CCOc1ccc(OCC(=O)NCc2ccc(S(=O)(=O)NC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)cc1 1858957223 OBGAJLMMMYEPHV-UHFFFAOYSA-N 529.527 3.166 50 10 KGGE O=C(NN=Cc1cccc([N+](=O)[O-])c1)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@@H]12 2297638743 LODGWRLHSKDXBY-XARADAHVSA-N 501.536 3.290 50 10 KGGE Cc1c(C(=O)N(C)C2CCN(C)CC2)oc2c1/C(=N/NC(=O)c1cncc(Br)c1)CCC2 40822903 CKOLABABJZREFD-NLRVBDNBSA-N 502.413 3.382 50 10 KGGE C=CCN1C(=O)C(C#N)=C(C)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1=O 214351710 ZXHVPWSDVFOGCZ-ITYLOYPMSA-N 569.643 3.338 50 10 KGGE C=CCNC(=O)C(=O)NN=Cc1cc(Br)c(OCC(=O)Nc2cc(C)cc(C)c2)c(OCC)c1 252628573 STFUQIWFAPKYQR-UHFFFAOYSA-N 531.407 3.234 50 10 KGGE O=C(NCc1ccncc1)C(=O)NN=Cc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)o1 1084594371 GNYPYBAIADRNLC-UHFFFAOYSA-N 566.039 3.486 50 10 KGGE O=C(NCCOCCOCCOCCOC(=O)Oc1ccc([N+](=O)[O-])cc1)OC[C@H]1[C@H]2CCC#CCC[C@H]21 2049382301 BVZOGCXKPKMYGZ-BKFWDETESA-N 534.562 3.326 50 10 KGGE COc1ccc([C@H](C)NC(=O)C(C#N)=CNc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 2325055319 NIOISSUONMKZKI-INIZCTEOSA-N 504.996 3.066 50 10 KGGE CCc1ccc(OCC(=O)NC(=S)NNC(=O)COc2ccccc2Cl)c(Br)c1 13978620 UEVJCODVOVXGSV-UHFFFAOYSA-N 500.802 3.145 50 10 KGGE COc1ccc(Br)cc1/C=N/NC(=O)CCCSc1nnc(-c2ccccc2O)n1N 58990350 HNKJADQBCBRPIY-FSJBWODESA-N 505.398 3.158 50 10 KGGE O=C(CN1CCOCC1)N/N=C/c1cc(Br)ccc1OCc1ccc(I)cc1 103865318 SDXJOYYOACPNGS-FSJBWODESA-N 558.214 3.415 50 10 KGGE COc1ccc(C(=O)NN=C[C@]23CC[C@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@H](C4=CC(=O)OC4)CC[C@@]23O)cc1 2297642603 URYMLBRCBBBXTC-SZCWQZGLSA-N 552.668 3.124 50 10 KGGE COc1ccc(C(=O)NC(=S)NNC(=O)CCC(=O)Nc2cc(C)ccc2C)cc1Br 12570455 UEFHMIZEGSQJLK-UHFFFAOYSA-N 507.410 3.129 50 10 KGGE Cc1c(Cl)cccc1NC(=O)CCC(=O)NNC(=S)NC(=O)CCC(=O)OCCCc1ccccc1 100112979 UFYDTYGIKTWTGX-UHFFFAOYSA-N 533.050 3.345 50 10 KGGE CCOc1cc(/C=N\NC(=O)CC[C@H](O)c2ccccc2)cc(I)c1OCC(=O)O 100225710 XMTVMURTPZDXNE-QWUOEIFBSA-N 526.327 3.117 50 10 KGGE CCOc1ccc(-c2c(C(=O)NN=C(C)/C=C/c3ccc(N(C)C)cc3)nnn2-c2nonc2N)cc1 254798032 SATQWORCUXNOKI-JTKJUPQTSA-N 501.551 3.183 50 10 KGGE CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCc2sc(B(O)O)cc2C1 2283961375 GETOHFKSDRPGHI-QLXKLKPCSA-N 518.444 3.266 50 10 KGGE Cc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1Br 12500861 OXDAQRNRWZAXHM-UHFFFAOYSA-N 501.200 3.235 50 10 KGGE CCn1c(=O)c(C(C)=NNC(=O)C(=O)NN=C(C)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)c(O)c2ccccc21 254770424 ACRIHHHCFOCPJW-UHFFFAOYSA-N 592.612 3.117 50 10 KGGE CC(=NNC(=O)c1ccccc1NS(=O)(=O)c1cccs1)c1ccc(S(=O)(=O)N2CCCC2)cc1 254569761 SVOFTBSRRJERGF-UHFFFAOYSA-N 532.669 3.487 50 10 KGGE CCCCOc1ccc(C=NNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1 1084251055 YDRWIKHHRLRRIF-HHHXNRCGSA-N 584.720 3.080 50 10 KGGE CC(=O)Nc1nc(-c2cccs2)c(CC(=O)N[C@@H](CO)C(=O)Nc2ccc(SC#N)cc2)s1 1866636050 BSVHEXMADUUDIM-HNNXBMFYSA-N 501.615 3.061 50 10 KGGE CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)[C@H](C)c1nscc1B(O)O 2283966637 WGVGHUUUQQBACD-SRGWNRLKSA-N 521.448 3.296 50 10 KGGE O=C(COc1ccc(Br)cc1Br)NNC(=S)NC(=O)c1ccc(Br)o1 100080356 LFBTZQRFPGKYEQ-UHFFFAOYSA-N 556.030 3.282 50 10 KGGE Cc1cc(Br)cc(Br)c1OCC(=O)NNC(=S)NC(=O)c1ccccc1F 100152834 NKMSRXZXVKPTSU-UHFFFAOYSA-N 519.190 3.374 50 10 KGGE O=C(NNc1ncnc(NNC(=O)c2ccc(Br)cc2)c1[N+](=O)[O-])c1ccc(Br)cc1 101492386 SSJNZRKCQSWEAX-UHFFFAOYSA-N 551.155 3.424 50 10 KGGE COc1ccc(C(=O)NCc2ccc(S(=O)(=O)NC(=O)Oc3ccc([N+](=O)[O-])cc3F)cc2)cc1OC 1858956196 NFAZBMKIYJUNDU-UHFFFAOYSA-N 533.490 3.158 50 10 KGGE CCc1cccc(OCC(=O)NCc2ccc(S(=O)(=O)NC(=O)Oc3ccc([N+](=O)[O-])cc3F)cc2)c1 1858958927 XWUISGGJPBAGIH-UHFFFAOYSA-N 531.518 3.469 50 10 KGGE COc1ccc(C=CC(=O)NC(=S)NNC(=O)CCC(=O)Nc2ccc(Cl)cc2Cl)cc1OC 2313617152 JQIYTGIGHOXKDV-UHFFFAOYSA-N 525.414 3.465 50 10 KGGE CCOC(=O)c1ccc(OCC(=O)NNC(=O)COc2ccc3ccccc3c2Br)cc1 14027323 FJZIQMJLKRACCQ-UHFFFAOYSA-N 501.333 3.384 50 10 KGGE CCOC(=O)C1=c2s/c(=C/c3cccc(Br)c3)c(=O)n2C(N)=C(C#N)[C@@H]1c1cccc(Br)c1 100563165 XXJZOSXNPJNWJT-VBIXMBBUSA-N 587.293 3.426 50 10 KGGE Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NN=C[C@]34CC[C@@H](O)C[C@]3(O)CC[C@@H]3[C@@H]4CC[C@]4(C)[C@H](C5=CC(=O)OC5)CC[C@]34O)C2)cc1 254297139 KLYYCWJVKBHYCS-ZVFBMWATSA-N 683.868 3.211 50 10 KGGE O=C(COc1ccccc1)NN=Cc1cc(I)cc(I)c1O 1084468312 SPPFZFKWAWXJOA-UHFFFAOYSA-N 522.080 3.131 50 10 KGGE O=C(C=Cc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)NNC(=O)[C@@H]1COc2ccccc2O1 2042445785 JYDVQIWOEAEMIJ-QFIPXVFZSA-N 513.959 3.141 50 10 KGGE CC[C@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(B(O)O)cc1OC 2283966361 UUMHHKKYLYYYNB-MRDQGFSESA-N 502.376 3.267 50 10 KGGE OB(O)c1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(B(O)O)cc4)c4ccc(cc5nc2C=C5)[nH]4)C=C3)cc1 2333278672 ZAHQWCBZYCKLSV-UHFFFAOYSA-N 550.192 3.349 50 10 KGGE O=C(CCC(=O)Nc1ccccc1Cl)NNC(=O)c1ccc(C(=O)NNC(=O)CCC(=O)Nc2ccccc2Cl)cc1 100051185 LUHYHQCRXJYWQB-UHFFFAOYSA-N 613.458 3.353 50 10 KGGE O=C(O)COc1c(I)cc(/C=N\NC(=O)CC[C@@H](O)c2ccccc2)cc1I 100453013 MOEJPHFZBGKVGT-QEPAMEFZSA-N 608.170 3.323 50 10 KGGE CCOc1cc(/C=N/NC(=O)CNC(=O)c2ccccc2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1 100869756 BVTNMFPLTIJEFX-OKCVXOCRSA-N 535.553 3.210 50 10 KGGE COc1cccc(C=NNC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1OC 1084347862 SEYMEBUDKZWQMQ-UHFFFAOYSA-N 510.410 3.017 50 10 KGGE COc1cc(B(O)O)ccc1NC(=O)[C@@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21 2285022779 BNHBQSMPMOQLQY-RUZDIDTESA-N 502.376 3.267 50 10 KGGE COc1ccc(C(=O)NNC(=O)CCCC(=O)OCCCc2ccccc2)cc1I 14016824 HUTNAJKGLSYQLC-UHFFFAOYSA-N 524.355 3.407 50 10 KGGE COc1cc(C=NNC(=O)CCCNC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 1772719619 FNJZQDCCBJVMET-UHFFFAOYSA-N 549.496 3.391 50 10 KGGE COc1cc(/C=C(\C#N)C(=O)N2CCN(c3ccccc3)CC2)c(Br)cc1OCC(=O)O 59333062 QXQPLBRQMOKAGU-GZTJUZNOSA-N 500.349 3.177 50 10 KGGE COc1ccccc1/C=C/C(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1Br 100097083 CKEJGMAAWBMQSQ-RMKNXTFCSA-N 543.237 3.334 50 10 KGGE C[C@@H]1CCCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3/C=C(\C#N)C(=O)N[C@@H]3CCS(=O)(=O)C3)c2)C1 110559454 MDCMNYYFZCHANK-SQPLHEJTSA-N 593.731 3.170 50 10 KGGE C[C@H](C(=O)NN=Cc1ccc(OCC(=O)Nc2ccc(F)cc2)cc1)N(c1ccccc1)S(C)(=O)=O 252613913 JEMWZVROKCNREZ-GOSISDBHSA-N 512.563 3.148 50 10 KGGE CCCOc1ccc(-c2c(C(=O)NN=Cc3ccc(C(F)(F)F)cc3)nnn2-c2nonc2N)cc1 254419747 KSXCNNIPBURHLI-UHFFFAOYSA-N 500.441 3.471 50 10 KGGE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCC[C@@H](Br)[C@@H]1C(F)(F)F 2370249334 XKFVFJXJZANRRQ-HUUCEWRRSA-N 511.360 3.429 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCN[C@](C)(C[C@H]1COCCN1C(=O)OC(C)(C)C)C(=O)O 2377667201 GKVPBXSYMGBBIV-KSFYIVLOSA-N 523.718 3.351 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCN[C@@](C)(C[C@@H]1COCCN1C(=O)OC(C)(C)C)C(=O)O 2377667203 GKVPBXSYMGBBIV-ZHRRBRCNSA-N 523.718 3.351 50 10 KGGE N#CC1=C(N)n2c(s/c(=C/c3ccccc3Br)c2=O)=C(C#N)[C@H]1c1ccccc1Br 2262127 WDAUHMDDMHMZJO-XSORJCKLSA-N 540.240 3.386 50 10 KGGE O=C(NNc1ncnc(NNC(=O)c2ccccc2Br)c1[N+](=O)[O-])c1ccccc1Cl 40658270 VOBNNWRSMAKUHP-UHFFFAOYSA-N 506.704 3.315 50 10 KGGE CCOC(=O)C1=c2s/c(=C/c3c(F)cccc3Cl)c(=O)n2C(N)=C(C#N)[C@H]1c1c(F)cccc1Cl 102808615 ZEDJLXJRSNZDCF-GONKEYIRSA-N 534.371 3.486 50 10 KGGE Cc1occc1C(=O)N/N=C/[C@]12CC[C@@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O 253530984 RTMPFFLJATUAAV-GUJJXPRVSA-N 526.630 3.017 50 10 KGGE biogenic CCOc1cc(C=NNC(=O)C(=O)N[C@@H](C)c2ccccc2)ccc1OCC(=O)Nc1cccc(OC)c1 254761978 ALTAAWPTEUGZAJ-IBGZPJMESA-N 518.570 3.439 50 10 KGGE Cc1ccc(N(CC(=O)NN=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)S(=O)(=O)c2ccc(F)cc2)cc1 1084280936 GNRJVXOFOWURDW-UHFFFAOYSA-N 555.588 3.225 50 10 KGGE CCOc1ccc(C=NNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 1084377168 DXVHRXFVNVUKHW-UHFFFAOYSA-N 525.627 3.486 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=NNC(=O)Cc3ccccc3)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 2297642479 JESBVNUXTAATBJ-LXNATLJVSA-N 536.669 3.044 50 10 KGGE O=C(c1ccc(Br)cc1I)N1C[C@@H](Br)[C@H]2COC[C@H]21 2333351100 PGVZPPBROLMOIH-CKYFFXLPSA-N 500.956 3.288 50 10 KGGE CCOC(=O)COc1ccccc1/C=N/NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 33395443 DLGFXYWOQVZXDA-ZTPQWFJTSA-N 516.510 3.458 50 10 KGGE COCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)COc2ccc(C)cc2Br)c(OC)c1 40878941 MPALZCWMISHNTH-GZTJUZNOSA-N 503.349 3.420 50 10 KGGE C[C@@H](SCc1ccccc1)C(=O)N/N=C1/C(=O)N(CCN2C(=O)c3ccccc3C2=O)c2ccccc21 59147584 JUYWJXUOBPGLLY-XQNBWLEASA-N 512.591 3.472 50 10 KGGE O=C(N/N=C(/c1ccccc1)[C@@H](O)c1ccccc1)C(=O)N/N=C(/c1ccccc1)[C@@H](O)c1ccccc1 59382612 XNVGDBHZVAAMLO-LIFFFOHISA-N 506.562 3.495 50 10 KGGE Cc1cc(OCC(=O)NNC(=S)NC(=O)c2ccc(C)c(I)c2)ccc1Cl 100091497 RRXVLMWSPZKFOY-UHFFFAOYSA-N 517.776 3.276 50 10 KGGE CC(C)Oc1c(I)cc(I)cc1/C=C(/C#N)c1nn(CCO)c(N)c1C#N 102779373 RDJYAJDOSASXAG-XGICHPGQSA-N 589.175 3.390 50 10 KGGE CC(=O)Nc1ccn([C@H]2O[C@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]3[C@]2(O)C#N)c(=O)n1 1857788225 MCNAZJHKAHDDDB-NRTAZHGZSA-N 552.777 3.310 50 10 KGGE CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)/C(C#N)=C/c2ccc(OCCOC)cc2)cc1 1866215321 NZHWCCRNQAZXTI-KNTRCKAVSA-N 500.577 3.045 50 10 KGGE CCC[C@@H](NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccc(SC#N)cc1 1866908607 KFHAIGUPRJWCNR-ILBGXUMGSA-N 555.726 3.106 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCNS(=O)(=O)c1cc(N)c(Br)cc1F 2181744856 KAKSMQZFMCYGCW-UHFFFAOYSA-N 504.469 3.355 50 10 KGGE O=S(=O)(CCOCCI)c1cc(I)ccc1Br 2306831115 PPWGFOSFGCPDMP-UHFFFAOYSA-N 544.974 3.279 50 10 KGGE O=C(COc1ccc(Br)cc1)NNC(=S)NC(=O)COc1ccc(Br)cc1Br 100080786 DAMVKUXTKHMGFP-UHFFFAOYSA-N 596.095 3.454 50 10 KGGE COc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(C)c(I)c2)cc1Br 100083517 YMBNXZWTCHNFMR-UHFFFAOYSA-N 548.200 3.320 50 10 KGGE COc1cc(C=NNC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC(=O)/C=C/c1ccccc1 254623177 IUAIUCJPGNRXLO-ACSLVWBASA-N 547.564 3.220 50 10 KGGE CN(C)[C@@H]1CN(C(=O)c2cc(I)ccc2Br)C[C@H]1Br 2089917679 BRBGSBMZKZRJEI-VXGBXAGGSA-N 501.988 3.203 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCN[C@]1(C(=O)O)CCCOC12CN(C(=O)OC(C)(C)C)C2 2378002628 QHCSAWQPNSUKTF-QFIPXVFZSA-N 521.702 3.105 50 10 KGGE O=C(NC(=S)NNC(=O)c1ccccc1I)c1ccccc1Br 12500870 QWGATPXFWOQXSH-UHFFFAOYSA-N 504.147 3.003 50 10 KGGE COc1ccc(C(=O)NNC(=S)NC(=O)Cc2cccc3ccccc23)cc1I 100083129 YKUSYAVQPFDUFX-UHFFFAOYSA-N 519.364 3.331 50 10 KGGE COCCOc1ccc(C(=O)NNC(=O)c2ccc(OC)c(I)c2)cc1Br 100200617 NDSXEYNZIMLHEL-UHFFFAOYSA-N 549.159 3.162 50 10 KGGE Cc1sc(CNC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)c(B(O)O)c1C 2268606165 KQVADJHQZCURGL-VWLOTQADSA-N 506.433 3.224 50 10 KGGE COc1cc(Br)cc(Br)c1OCC(=O)NN=CC(=O)c1cccc([N+](=O)[O-])c1 2297322678 MMMQPDKIPFKBPP-UHFFFAOYSA-N 515.114 3.492 50 10 KGGE C=CCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCOCC3)c2)C(C)=C(C#N)C1=O 2314616442 ANSNNBLLUYWHKE-UHFFFAOYSA-N 569.643 3.338 50 10 KGGE CCCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccc(OC)cc1 14650257 FZSCPHPZLBHAQQ-UHFFFAOYSA-N 510.410 3.351 50 10 KGGE COc1ccc(C(=O)NNC(=O)COc2ccc(Br)c(C)c2)cc1I 100056513 XIGXAKAOVVCFRP-UHFFFAOYSA-N 519.133 3.211 50 10 KGGE Cc1cc(OCC(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2C)ccc1Br 100081952 OIJNUCNBVLMFLZ-UHFFFAOYSA-N 545.253 3.308 50 10 KGGE COc1c(I)cc(I)cc1/C=C(/C#N)c1n[nH]c(N)c1C#N 102127578 VNWRHVCTIDWUTG-WAPJZHGLSA-N 517.068 3.146 50 10 KGGE COc1ccc(OC)c(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C2\C(=O)Nc3c(C)cc([N+](=O)[O-])cc32)c1 106193985 QXSNHMFVBNYZCX-FYJGNVAPSA-N 529.509 3.164 50 10 KGGE CCOc1cc(C=NNC(=O)CNC(=O)c2ccc(OC)c(OC)c2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 254393664 OXVPXUICPZUKBH-UHFFFAOYSA-N 550.524 3.110 50 10 KGGE Cc1cc(OCC(=O)NC(=S)NNC(=O)c2ccccc2I)ccc1Br 100081831 GCUDHRXLQSCOAV-UHFFFAOYSA-N 548.200 3.077 50 10 KGGE O=C(CCCO)NN=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]12 1084311893 JRNMOFDMVBWKMH-NSIFAMOJSA-N 524.533 3.020 50 10 KGGE CC(=O)Nc1ccn([C@H]2O[C@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]3[C@@H]2O)c(=O)n1 1857790518 DQGHXFWTOQROJQ-QESAQDPVSA-N 527.767 3.416 50 10 KGGE CC(C)(C)OC(=O)CCCCCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CBr 1857792004 ZZVSVZBPNGNNOE-UHFFFAOYSA-N 817.853 3.226 50 10 KGGE COc1cccc(/C=C/C(=O)NCCc2ccc(S(=O)(=O)NC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)c1 1859007135 FPAFWDQAKJDPED-VGOFMYFVSA-N 525.539 3.453 50 10 KGGE CC(C)(C)c1nc(Nc2ccc(SC#N)cc2)cc(N2CCN(C(=O)CCN3CCOCC3)CC2)n1 1868342264 PRYQSSBSMFPWOH-UHFFFAOYSA-N 509.680 3.462 50 10 KGGE C[C@@H](C(=O)NNS(=O)(=O)c1ccc(Cl)c(Cl)c1)n1cnc2sc3c(c2c1=O)CCCC3 1860770410 HGSAGOXUYRMMPU-JTQLQIEISA-N 501.417 3.214 50 10 KGGE COC(=O)C1=c2sc(=Cc3ccccc3Br)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccccc1Br 252669944 JBADTOBTYHIOLU-SFHVURJKSA-N 573.266 3.036 50 10 KGGE CCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)CNC(=O)c3ccc(OC)cc3)cc2OC)cc1 254616598 FNTCEFWRKLJATL-UHFFFAOYSA-N 505.527 3.202 50 10 KGGE C[S@](=O)C[C@@H]([C@@H](NCc1ccccc1)C(=O)O)N(NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C 381028927 YZLZHLPSDIAMAW-CUKLFOQISA-N 519.620 3.055 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCNS(=O)(=O)c1cc(Br)c(F)cc1N 2181745103 MXHDNICRRFPKTJ-UHFFFAOYSA-N 504.469 3.355 50 10 KGGE O=S1(=O)C[C@@H](I)[C@H](OCc2ccc(I)c(Br)c2)C1 2325366964 ZHIMIRDVYXTUNP-GHMZBOCLSA-N 556.985 3.171 50 10 KGGE Nc1c(NNC(=O)C(c2ccccc2)c2ccccc2)ncnc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 101572353 KAWCPAMVOUVQFA-UHFFFAOYSA-N 537.624 3.385 50 10 KGGE C[C@@H]1CC[C@@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)O[C@@H]3O[C@@]4(C)CC[C@H]1[C@]32OO4 253624554 ZNQOPMBNBKGFCU-KMRNCRKYSA-N 556.656 3.325 50 10 KGGE O=C(CSC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)NNC(=O)c1ccccc1 382662183 SBWCONRNPJDXPU-HSZRJFAPSA-N 519.579 3.173 50 10 KGGE CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCc2scc(B(O)O)c2C1 2361642130 UKYDBHGHRNQXSC-RUZDIDTESA-N 518.444 3.266 50 10 KGGE CCCCCCN1C(=O)/C(=N\NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@H](C)C4)c2ccccc21 19651419 AEZMDVBTQKAJIZ-WSVZGAEUSA-N 506.632 3.425 50 10 KGGE C[C@@H]1[C@H](OC(=O)CCC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)O[C@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@H]1[C@@]24OO3 254821386 ZNQOPMBNBKGFCU-PCPUTJHNSA-N 556.656 3.325 50 10 KGGE CCOc1ccc(/C=C/C(=O)NNC(=O)[C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](C)C4)cc1OC 1860771537 ZLBPQXXZDMURFY-UGTRGGQESA-N 510.616 3.412 50 10 KGGE COc1cccc(/C=C2\SC(=S)N(CCCC(=O)NNC(=O)c3cccc([N+](=O)[O-])c3)C2=O)c1 8857604 CTSCARDEQOZMJY-PDGQHHTCSA-N 500.558 3.046 50 10 KGGE O=C(N/N=C/c1ccc(Cl)cc1)C1=NO[C@@H]2COC3(CCN(c4ccc([N+](=O)[O-])cc4)CC3)OC[C@@H]12 13470680 USHWITWEJNKPFU-DGPSFXDSSA-N 513.938 3.113 50 10 KGGE COc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(OC(C)C)cc2)cc1I 14039043 OEWOQDLLXQFRGO-UHFFFAOYSA-N 513.357 3.036 50 10 KGGE O=C(NN=Cc1ccc(Cl)cc1Cl)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 1083900023 ZNWUHJBDAYAOQH-HSZRJFAPSA-N 581.503 3.208 50 10 KGGE CC[C@@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1scc(C)c1B(O)O 2268639798 RZDJPJPUUHOVTN-CPJLOUKISA-N 506.433 3.306 50 10 KGGE C[C@@H](c1ccccc1)n1c(NN=C2C(=O)N(CCBr)c3ccccc32)nc2c1c(O)nc(=O)n2C 254738204 MOCCNCJAFDNWIV-AWEZNQCLSA-N 536.390 3.003 50 10 KGGE CC(C)(C)[C@@H](I)Cn1nnsc1=Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-] 1081815494 MXNBTEDKNSOMRP-JTQLQIEISA-N 523.269 3.146 50 10 KGGE O=C(NN=Cc1cc(I)c(O)c(I)c1)c1cccc([N+](=O)[O-])c1 1083952243 INBJDGNQARFQSN-UHFFFAOYSA-N 537.051 3.274 50 10 KGGE CS(=O)(=O)N(CC(=O)NN=Cc1ccc(OCC(=O)NCc2ccccc2)cc1)c1cccc(C(F)(F)F)c1 1084145451 ABFGMOHZKOVGSU-UHFFFAOYSA-N 562.570 3.317 50 10 KGGE COCCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc(C(C)(C)C)cc1Br 100199699 VOLJYEVDSIXVQH-UHFFFAOYSA-N 538.464 3.486 50 10 KGGE CCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(OC)c(I)c2)cc1Br 100215360 OVDWXZGZTMQOHC-UHFFFAOYSA-N 578.226 3.410 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@H](O)CC[C@]34/C=N/NC(=O)Cc3ccc(F)cc3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 118920617 ZVUGNPRMQLKNSZ-OGDJPQHHSA-N 554.659 3.183 50 10 KGGE C[C@@H]1[C@H](OC(=O)CCC(=O)NCCc2ccc(O)c(O)c2)O[C@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@H]1[C@@]24OO3 254555814 LBQUZEGPLOWJBH-YDPPGZPASA-N 519.591 3.288 50 10 KGGE CN(CCBr)CCN(C)C(=O)c1ccc(I)c(Br)c1 721623298 UOWLUXUDXITLOU-UHFFFAOYSA-N 504.004 3.452 50 10 KGGE COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NN=Cc2cccc(OC)c2OC)cc1OC 725433883 BXZCBHWAADZQIY-UHFFFAOYSA-N 541.626 3.105 50 10 KGGE COc1ccccc1N1CCN(C(=O)C(=O)NN=Cc2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)CC1 1084605744 UCENJYZIDPYNCI-UHFFFAOYSA-N 550.015 3.165 50 10 KGGE Nn1c(SCC(=O)NN=Cc2cccc(Br)c2)nnc1-c1ccccc1Br 1084619310 QKIKCDHFUDUUAE-UHFFFAOYSA-N 510.215 3.426 50 10 KGGE O=C(Cc1ccccc1F)NCCc1ccc(S(=O)(=O)NC(=O)Oc2ccc([N+](=O)[O-])cc2F)cc1 1859008733 ZXOCFEYDVQBXIQ-UHFFFAOYSA-N 519.482 3.252 50 10 KGGE COc1ccc(O)c(/C=N/NC(=O)CCCSc2nnc(-c3ccc(Br)cc3)n2N)c1 58988242 DRYLKQLDJPMOSI-FSJBWODESA-N 505.398 3.158 50 10 KGGE COC(=O)COc1cccc(C=NNC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)c1 1084446393 PIHPQUACLMMWOC-UHFFFAOYSA-N 509.584 3.201 50 10 KGGE CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2cc3c(cc2Br)OCO3)Cc2ccccc2)cc1 1084467387 RPLHGGYPQZLMII-UHFFFAOYSA-N 587.452 3.477 50 10 KGGE Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)ccc1N(C)C 1859007527 UDIIJNRUIAASMP-UHFFFAOYSA-N 526.571 3.419 50 10 KGGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@H]2CC(CBr)C[C@@H](C2)C1 2368380538 GFDNESSVUGKUJW-CKJXQJPGSA-N 501.418 3.084 50 10 KGGE Cc1ccc(C(=O)NC(=S)NNC(=O)c2cc3ccccc3cc2O)cc1I 13977125 JDBIQHGCIRPIRL-UHFFFAOYSA-N 505.337 3.408 50 10 KGGE Cc1cc(Br)cc(Br)c1OCC(=O)NC(=S)NNC(=O)c1ccoc1C 12572751 RKYYPNQLVCXJRW-UHFFFAOYSA-N 505.188 3.136 50 10 KGGE Cc1cc(C)c2c(CC(=O)N/N=C3\CCCc4oc(C(=O)NCCN5CCOCC5)c(C)c43)coc2c1 40826829 MPXTZMVGMCTJDJ-MWAVMZGNSA-N 506.603 3.412 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2ccccc2C(=O)O)S(=O)(=O)c2ccccc2)cc1Cl 1084300357 QMELFYOYXXSLSA-UHFFFAOYSA-N 501.948 3.392 50 10 KGGE Cc1cc(B(O)O)sc1CN(C)C(=O)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C 2268679416 NFUZSRJVJMXLGU-RUZDIDTESA-N 506.433 3.258 50 10 KGGE CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1ccccc1B(O)O 2285011056 SCPREJZRINZMSC-MHZLTWQESA-N 500.404 3.278 50 10 KGGE Cc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2I)cc1Br 100076954 IWWBTONFZXAKFC-UHFFFAOYSA-N 518.174 3.311 50 10 KGGE COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)COc2ccc(Cl)cc2Br)cc1OC 100103030 ZUCDCWBZJGDVTJ-XBXARRHUSA-N 528.812 3.234 50 10 KGGE Cc1cccn2c(=O)c(/C=C(/C#N)C(=O)NCc3ccco3)c(N3CCN(Cc4ccccc4)CC3)nc12 102863271 BRLJBROGNJQMBT-QJOMJCCJSA-N 508.582 3.142 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2ccc(N(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 1083983373 XUMPTGBPXCBTES-UHFFFAOYSA-N 510.616 3.424 50 10 KGGE COc1ccc(/C=N/NC(=O)CCCSc2nnc(-c3ccc(Br)cc3)n2N)cc1OC 58987589 QZDACWZCYJBJED-ZMOGYAJESA-N 519.425 3.461 50 10 KGGE Nn1c(SCC(=O)N/N=C/c2ccccc2OCc2ccccc2)nnc1-c1cccc([N+](=O)[O-])c1 58990432 LJLXVWOSHBSGNQ-VULFUBBASA-N 503.544 3.389 50 10 KGGE COc1ccccc1OCC(=O)NNC(=S)NC(=O)COc1c(C)cc(Br)cc1Br 100081557 MRAFNDHHNBNBCP-UHFFFAOYSA-N 561.252 3.008 50 10 KGGE Nc1c(NNC(=O)COc2ccc(Cl)cc2Cl)ncnc1NNC(=O)c1ccccc1Br 101568908 PVKVHHFPXGEWHH-UHFFFAOYSA-N 541.193 3.407 50 10 KGGE Cc1c(C(=O)NNC(=O)COc2ccccc2)oc2c1/C(=N/NC(=O)c1ccc3ccccc3n1)CCC2 101618951 BHUBKSXPNGWLIB-MWAVMZGNSA-N 511.538 3.447 50 10 KGGE COc1ccc(OCC(=O)NNC(=O)c2ccc(Oc3ccc(C(=O)NNC(=O)COc4ccc(OC)cc4)cc3)cc2)cc1 104900146 GTGUKIKMZRDGPQ-UHFFFAOYSA-N 614.611 3.176 50 10 KGGE CCN(CC)c1c(C=NNc2nc(S[C@H](C)C(=O)NNC(=O)C3CCC3)n[nH]2)c(C)nn1-c1ccccc1 1084077658 RSWDWEROJBJQPS-QGZVFWFLSA-N 538.682 3.019 50 10 KGGE COc1cc(C=C(C#N)C(=O)N2CCN(c3ccccc3)CC2)cc(I)c1OCC(=O)O 2313566861 BZWRQJWVWHPLAL-UHFFFAOYSA-N 547.349 3.019 50 10 KGGE C[C@@H]1CN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3C=C(C#N)C(=O)N3CCOCC3)c2)C[C@@H](C)O1 2314475684 AJPXYGNOMCSLHU-FGZHOGPDSA-N 561.664 3.103 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCCCS(=O)(=O)N1CCS[C@@H](CCBr)C1 2338845257 ONCFXVAMCURKEW-INIZCTEOSA-N 503.484 3.375 50 10 KGGE CCOc1ccc(/C=N/NC(=O)c2ccc(O)cc2O)cc1CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 3064552 FIAJTGZCPABZDF-KZJXADQTSA-N 502.571 3.041 50 10 KGGE biogenic O=C(NNc1ncnc(NNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1[N+](=O)[O-])c1ccc(Cl)cc1 40657800 WEUPOUMJXBANGJ-UHFFFAOYSA-N 507.250 3.114 50 10 KGGE C/C(=N\NC(=O)[C@H](NC(=O)c1ccccc1)C1=NNC(=O)[C@H]2CCCC[C@@H]12)c1cccc(Br)c1 257351928 HZGIBIFIAWTURJ-DDXAGFRVSA-N 524.419 3.380 50 10 KGGE Cc1nn(-c2ccccc2)c(N2CCCCC2)c1C=NNc1nc(S[C@@H](C)C(=O)NNC(=O)C2CCC2)n[nH]1 1084378006 YSUNPXYMXVNEJI-SFHVURJKSA-N 550.693 3.163 50 10 KGGE O=C(CCCC[C@H]1CCSS1)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 1848439657 NTUJKFCBMVRCFR-TTZMFTMZSA-N 634.931 3.489 50 10 KGGE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCC[C@@H](Br)[C@H]1C(F)(F)F 2370249330 XKFVFJXJZANRRQ-CABCVRRESA-N 511.360 3.429 50 10 KGGE COc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(C)cc2Br)cc1I 100078827 NGTWMYOIQIVDFT-UHFFFAOYSA-N 578.226 3.085 50 10 KGGE Cc1ccc(C(=O)NC(=S)NNC(=O)COc2cccc3ccccc23)cc1I 100083557 JXFUHFQDVIEZPX-UHFFFAOYSA-N 519.364 3.467 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)S(=O)(=O)c2ccc(C)cc2)cc1OC 1084111540 YEUNUGZRPJPSLQ-UHFFFAOYSA-N 597.650 3.103 50 10 KGGE CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](C)c1cccc(B(O)O)c1 2285012534 VNYBHSSKXKJZRU-WINIVTDRSA-N 500.404 3.497 50 10 KGGE Cc1ccc(O[C@H](C)C(=O)NNC(=O)CCCCC(=O)NNC(=O)[C@@H](C)Oc2ccc(C)c(C)c2)cc1C 100273076 ISRZGRGACZZAMJ-FGZHOGPDSA-N 526.634 3.010 50 10 KGGE N#CC1=C(N)n2c(s/c(=C/c3cccc(I)c3)c2=O)=C(C#N)[C@H]1c1cccc(I)c1 150654475 IQDNXSMCLSSMKA-UUVGHFPGSA-N 634.240 3.070 50 10 KGGE NNC(=O)c1ncc(COc2c(I)cc(I)cc2I)s1 711349802 OQDHSXCXWKGGHS-UHFFFAOYSA-N 626.983 3.139 50 10 KGGE O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])NN=Cc1cccc(OC2CSC2)c1 1084108714 WVNOHDQHPAYBEW-UHFFFAOYSA-N 526.596 3.435 50 10 KGGE CCOc1cc(C(=O)NNC(C)=C2C(=O)N(c3ccc(F)cc3)N=C2CC(=O)OC)cc(OCC)c1OCC 2313683261 VWEPNNYSRBRHCN-UHFFFAOYSA-N 542.564 3.496 50 10 KGGE COC(=O)c1ccc(C(=O)NC(=S)NNC(=O)COc2c(C)cc(Br)cc2Br)cc1 100282272 ZOSGGBVWIQXUSD-UHFFFAOYSA-N 559.236 3.021 50 10 KGGE O=C(COc1cccc([N+](=O)[O-])c1)N/N=C/c1cc(I)c(O)c(I)c1 100983262 JGDKHBXCYZZXNZ-CNHKJKLMSA-N 567.077 3.039 50 10 KGGE C=C(C)C(=O)OC[C@@H](O)COCCC[Si](C)(C)O[Si](C)(C)CCCOC[C@H](O)COC(=O)C(=C)C 222249685 IFPAGIODCZNPQG-VXKWHMMOSA-N 534.795 3.187 50 10 KGGE NNC(=O)c1csc(COc2c(I)cc(I)cc2I)n1 378696668 GIVLEFCKEXVFNP-UHFFFAOYSA-N 626.983 3.139 50 10 KGGE CCOc1cc(C=NNC(=O)c2nonc2C(=O)NN=Cc2cc(Br)c(O)c(OCC)c2)cc(Br)c1O 1084599858 JJAPBTLXCYQOBH-UHFFFAOYSA-N 640.245 3.331 50 10 KGGE CCOc1cc(C=NNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)ccc1O 1084648636 YIJZROCWFZAMHR-UHFFFAOYSA-N 529.546 3.047 50 10 KGGE C[C@H]1CCc2c(sc3ncn([C@@H](C)C(=O)NNS(=O)(=O)c4ccc(C(C)(C)C)cc4)c(=O)c23)C1 1860770660 QWFBJVXUVUMQTJ-GJZGRUSLSA-N 502.662 3.451 50 10 KGGE CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1sc(Cl)cc1B(O)O 2320677954 JPRXJYLELMRQRT-QHCPKHFHSA-N 512.824 3.261 50 10 KGGE CCOC(=O)C1CCN(c2nc3c(C)cccn3c(=O)c2/C=C(/C#N)S(=O)(=O)c2ccc(C)cc2)CC1 35225559 SNMTZPKQXMYKMA-JWGURIENSA-N 520.611 3.429 50 10 KGGE COc1ccc(C(=O)NNC(=S)NC(=O)COc2ccc(C)cc2Br)cc1Br 100080473 PZTGPYTZWGBHJD-UHFFFAOYSA-N 531.226 3.243 50 10 KGGE O=C(COc1ccc(Br)cc1Cl)NNC(=S)NC(=O)c1ccc(Br)o1 100088214 FVBDYGLFYHBJSR-UHFFFAOYSA-N 511.579 3.173 50 10 KGGE C=CCc1cc(C=NNC(=O)COc2ccccc2I)cc(OC)c1OCC(=O)O 1084366057 BINOFQKGCMAHHU-UHFFFAOYSA-N 524.311 3.021 50 10 KGGE N#CSc1ccc(NC(=O)NS(=O)(=O)c2ccc(CNC(=O)c3ccc4c(c3)OCO4)cc2)cc1 1858669851 ZXAFSIIIDDABBE-UHFFFAOYSA-N 510.553 3.429 50 10 KGGE O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)NNS(=O)(=O)c1ccc(Cl)c(Cl)c1 1860770505 LBFYKYSCJDWEJU-UHFFFAOYSA-N 509.396 3.442 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=NNC(=O)c3ccccc3[N+](=O)[O-])[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 2297642418 CPYGLZSHOFZGRI-LUROOHPNSA-N 567.639 3.023 50 10 KGGE CCOC(=O)C(C#N)=Cc1ccc(OC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(OCC)c1 2314736193 ZHMXWGGZFODJQR-UHFFFAOYSA-N 507.455 3.055 50 10 KGGE C[C@@H](CCCC(=O)NN)Oc1c(I)cc(Cl)cc1I 2340374707 APMJLPQYXYPKPQ-ZETCQYMHSA-N 508.525 3.477 50 10 KGGE COc1ccc(C(=O)NCC(=O)N/N=C/c2cc(Br)cc(Br)c2OC)cc1OC 3162655 HBBSIOAKYZELNL-NUGSKGIGSA-N 529.185 3.118 50 10 KGGE Cc1ccc(OCC(=O)N/N=C2/C(=O)N(CCN3C(=O)c4ccccc4C3=O)c3ccccc32)cc1Cl 59158699 XDKDJGVVGDVDCI-BGABXYSRSA-N 516.941 3.191 50 10 KGGE N#CC1=C(SCC(N)=O)N[C@](O)(c2ccc(Br)cc2)[C@@H]([n+]2cccc(O)c2)[C@H]1c1ccccc1 245239995 JJKQHKNACPZBBS-LSQMVHIFSA-O 538.447 3.169 50 10 KGGE C[C@@H](C(=O)NN=Cc1ccc(OCC(=O)Nc2ccc(F)cc2)cc1)N(c1ccccc1)S(C)(=O)=O 252613914 JEMWZVROKCNREZ-SFHVURJKSA-N 512.563 3.148 50 10 KGGE COc1cc(C=NNC(=O)COc2ccccc2-c2ccccc2)ccc1OCC(=O)N1CCOCC1 254697959 FFGJHWOHTFTOQB-UHFFFAOYSA-N 503.555 3.129 50 10 KGGE CCOc1ccc(C(=O)NN=Cc2cc(I)c(OCC(=O)O)c(OCC)c2)cc1 1084425778 CPNXUJMFVCVNDP-UHFFFAOYSA-N 512.300 3.316 50 10 KGGE CC1=C2C[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](C)[C@@H]2CC=C(C=O)[C@H]2C[C@@]3(C)CC[C@@H](C(C)C)[C@@H]3C[C@H]12 2058696724 UNADNOZHNCRQAG-YFHUSXHJSA-N 532.718 3.388 50 10 KGGE O=C(NNc1ncnc(NNC(=O)C(c2ccccc2)c2ccccc2)c1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1 101493054 FZLWIZMDVVXWRT-UHFFFAOYSA-N 528.485 3.325 50 10 KGGE CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cc(-c3ccncc3)ccn2c1C(=O)NN/C=C1\C=CC=CC1=O 137179323 RHWVBVKMJCYGBH-DYTRJAOYSA-N 568.677 3.182 50 10 KGGE CCOc1ccccc1N(CC(=O)NN=Cc1ccc(OC)c([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 1084560086 PYGYHSXGWMDJCA-UHFFFAOYSA-N 512.544 3.348 50 10 KGGE NNC(=O)c1ncc(COc2c(I)cc(Cl)cc2I)s1 711349829 PFLGKYYPRNWACI-UHFFFAOYSA-N 535.532 3.188 50 10 KGGE COC(=O)COc1ccc(C=NNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1084494917 GCDGBQIUUZATFZ-UHFFFAOYSA-N 530.002 3.233 50 10 KGGE CC(/C=C/[C@H]1O[C@H](CC(=O)O)C[C@@](O)(CCl)[C@@H]1O)=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(=O)C(C)C)C[C@@H]1C 95590370 IUEAQIHFZAHMMU-WEDQMBCXSA-N 600.149 3.284 50 10 KGGE CCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(OC)c(I)c2)cc1 100143110 MPAANDFTUDLWDX-UHFFFAOYSA-N 527.384 3.428 50 10 KGGE O=C(COc1ccc(Cl)cc1Cl)NNc1ncnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1[N+](=O)[O-] 101494449 BMNHWNQCOFROGY-UHFFFAOYSA-N 576.397 3.265 50 10 KGGE Cc1cc(/C=C(/C#N)C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)n1CCC(C)C 103071052 MMIVNMDFEKHWOW-KQWNVCNZSA-N 542.658 3.261 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/NC(=O)c3ccccc3F)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 118917255 VOLDYLFKUZIQBG-VFSFSBLISA-N 540.632 3.254 50 10 KGGE biogenic O=C(COc1ccc(Cl)cc1)NCc1ccc(S(=O)(=O)NC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 1858955492 GADXTYYGBCERMA-UHFFFAOYSA-N 519.919 3.421 50 10 KGGE CC[C@](C)(NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccc(SC#N)cc1 1866909217 PDLOTAISLYTDLH-KCWPFWIISA-N 555.726 3.106 50 10 KGGE CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1ccc(B(O)O)s1 2269544158 IBARUJWWIJPZFC-DEOSSOPVSA-N 506.433 3.340 50 10 KGGE COc1ccc(N2CCN(c3nc4ccccn4c(=O)c3C=C(C#N)S(=O)(=O)c3ccccc3)CC2)cc1 2296846695 UXAKYCAHHNSUGM-UHFFFAOYSA-N 527.606 3.368 50 10 KGGE CCOCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1 9822080 PKXXPTRXJKCRRK-UHFFFAOYSA-N 506.584 3.304 50 10 KGGE COCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(C)cc2Br)cc1Br 100201870 QQNCSROBVGLNSK-UHFFFAOYSA-N 575.279 3.260 50 10 KGGE COc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2COc2ccc(F)cc2)ccc1OCc1ccccc1F 254386283 XIDIKWGXUFSYMF-UHFFFAOYSA-N 576.520 3.441 50 10 KGGE Nn1c(SCC(=O)NN=Cc2cccc(Br)c2)nnc1-c1ccc(Br)cc1 1084622501 SMACUCHZSSIMEX-UHFFFAOYSA-N 510.215 3.426 50 10 KGGE COc1cc(C=NNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC 254491587 ANVLVYAUZVKOFY-UHFFFAOYSA-N 511.600 3.362 50 10 KGGE CN1CCN(C(=O)c2ccc(Br)cc2I)[C@@H](CBr)C1 2142289951 WJADBSSLKIUZSI-JTQLQIEISA-N 501.988 3.205 50 10 KGGE CC[C@@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1ccccc1B(O)O 2283986170 CHWKVEVNZLEFRR-WINIVTDRSA-N 500.404 3.278 50 10 KGGE COc1ccc(CC(=O)NC(=S)NNC(=O)COc2ccc3ccccc3c2Br)cc1 12503590 DENBASHMGOZMLP-UHFFFAOYSA-N 502.390 3.254 50 10 KGGE CC(C)COc1ccc(C(=O)NC(=S)NNC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc1Br 100314062 PLNMDHHYOLFVGA-GOSISDBHSA-N 547.475 3.168 50 10 KGGE O=C(NNc1ncnc(NNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1[N+](=O)[O-])c1ccc(Br)cc1 101067531 INAXDPPZNSWNDB-UHFFFAOYSA-N 551.701 3.223 50 10 KGGE COc1cc(/C=N/NC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)cc(I)c1OC 103800618 ODTIEXLMYYCSPV-NUGSKGIGSA-N 521.233 3.416 50 10 KGGE C[C@@H]1CC[C@@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)O[C@@H]3O[C@]4(C)CC[C@H]1[C@]32OO4 252587632 ZNQOPMBNBKGFCU-KWEXKOGKSA-N 556.656 3.325 50 10 KGGE biogenic CSCC[C@@H](NC(=O)CCS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)Nc1ccc(SC#N)cc1 1866808494 VDUSYMSKOFNIKF-OAQYLSRUSA-N 534.685 3.259 50 10 KGGE COc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2OCC(C)C)cc1I 100149925 AHZNZHILXBOUQV-UHFFFAOYSA-N 527.384 3.284 50 10 KGGE C/C=C(\C)C(=O)O[C@H]1CC[C@](O)(CCl)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@@H](O)C3=CC(=O)OC3)[C@@H]12 299817451 CWWDVANTGWQWKM-VZWFDLMPSA-N 585.090 3.006 50 10 KGGE CN1CCN(C(=O)c2cc(I)ccc2Br)C[C@@H]1CBr 687601595 VYTLWAKUEBYPLM-JTQLQIEISA-N 501.988 3.205 50 10 KGGE COc1cc(C=CC(=O)NNC(=O)Cc2nc(O)c3c(C)c(C)sc3n2)cc(S(=O)(=O)N2CCc3ccccc32)c1OC 2042446241 KGEWLQFHGLCCSE-UHFFFAOYSA-N 623.713 3.186 50 10 KGGE CN(C)[C@@H]1CN(C(=O)c2cc(Br)ccc2I)C[C@@H]1Br 2089920813 WVJKNQIDGKJYJG-CMPLNLGQSA-N 501.988 3.203 50 10 KGGE CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1cc(B(O)O)cs1 2269567178 NAGQIFYVWDSEKS-VWLOTQADSA-N 506.433 3.340 50 10 KGGE COCCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N(C)C)cc2)C1=O 101335552 KUKLDCAKUUIKOG-KOEQRZSOSA-N 559.648 3.418 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 575598713 QRVIOBPSCIGCRK-IPJJNNNSSA-N 591.866 3.411 50 10 KGGE COc1ccc(C(=O)NCCCC(=O)NN=Cc2cc(Br)c(OC)c(OC)c2)cc1OC 1772719822 ZMUFXAJRRJALQZ-UHFFFAOYSA-N 508.369 3.144 50 10 KGGE O=C(NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(F)c(F)c2)cc1)Oc1ccc([N+](=O)[O-])cc1 1859007125 FBBNRUCHAKZIEO-UHFFFAOYSA-N 505.455 3.323 50 10 KGGE O=C(OCC1c2ccccc2-c2ccccc21)N1CCN(Cc2cc(I)cc(B(O)O)c2)CC1 1887514724 PTVUTAMHBFVYCK-UHFFFAOYSA-N 568.220 3.038 50 10 KGGE CCCOc1c(I)cc(I)cc1C=C(C#N)c1nn(CCO)c(N)c1C#N 2294956800 FPFFSBKBQPCZAZ-UHFFFAOYSA-N 589.175 3.391 50 10 KGGE COc1ccc(N(CC(=O)N/N=C\c2cc(OC)c(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1OC 103900748 AHBXOSKBUCBCRY-YUMHPJSZSA-N 543.598 3.075 50 10 KGGE Nn1c(SCC(=O)NN=Cc2ccc(Cl)cc2Cl)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1084443942 JOIHTGTZXDEUGV-UHFFFAOYSA-N 511.307 3.025 50 10 KGGE CN(C)[C@H]1CN(C(=O)c2ccc(Br)cc2I)C[C@@H]1Br 2142279452 QKDBAORKQWKTSZ-JQWIXIFHSA-N 501.988 3.203 50 10 KGGE COc1cc(/C=N/NC(=O)[C@H](NC(=O)c2ccccc2)c2n[nH]c(=O)c3ccccc23)ccc1OC(C)C 27548543 FTZNCECOOMAJLZ-LDCYPDTQSA-N 513.554 3.340 50 10 KGGE O=C(CCCO)N/N=C/C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@H]12 105434041 JRNMOFDMVBWKMH-QMDILKSCSA-N 524.533 3.020 50 10 KGGE CCOC(=O)[C@@H]1CCCN(C(=O)CCC(=O)O[C@@H]2O[C@@H]3O[C@@]4(C)CC[C@@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)C1 223808879 BAICKPYTNGBMML-GUEDIZIFSA-N 523.623 3.320 50 10 KGGE CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cccn2c1C(=O)NN=Cc1ccccc1O 254482093 FXSZSNSBWRSIRX-UHFFFAOYSA-N 505.618 3.085 50 10 KGGE C=CCOc1ccc(C=NNC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)cc1OCC 1084212922 CVPUOTKSKLFRSA-UHFFFAOYSA-N 510.410 3.329 50 10 KGGE COc1cc(/C=N/NC(=O)c2cc(C(=O)N/N=C/c3cc(OC)c(OC)c(OC)c3)c(C)nc2C)cc(OC)c1OC 100930440 WDONDOCJJPZCFO-WCZMLVOGSA-N 579.610 3.278 50 10 KGGE CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)NN=Cc2ccc(SC)cc2)c(OC)c1 1084125225 UJWRSNQKXWJWTN-QHCPKHFHSA-N 512.588 3.137 50 10 KGGE COc1ccc(N(CC(=O)NN=C(C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)c(OC)c1 1084241754 YFQUQFFTFNGRDG-UHFFFAOYSA-N 525.583 3.211 50 10 KGGE O=C(N[C@H](CS(=O)(=O)C[C@H]1C[C@@H]1Br)C(=O)O)OCC1c2ccccc2-c2ccccc21 1893200680 KNMFAOVPMCKLAF-CAYVGHNUSA-N 508.390 3.177 50 10 KGGE CC(=O)OCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)C(C)=C(C#N)C1=O 2314619526 AFVDSDFKBYFMOQ-UHFFFAOYSA-N 524.533 3.466 50 10 KGGE O=C(COc1ccc2ccccc2c1Br)NC(=S)NNC(=O)c1cccc([N+](=O)[O-])c1 12503305 VFZKHCIPMXYVCR-UHFFFAOYSA-N 503.334 3.225 50 10 KGGE COc1ccc(C(=O)NC(=S)NNC(=O)COc2cc(C)c(Cl)c(C)c2)cc1I 100091542 MQTQNRXGJRLYKS-UHFFFAOYSA-N 547.802 3.285 50 10 KGGE O=C(NCC(F)(F)C(F)(F)CI)c1cc(I)sn1 2314942827 MZTCSSXLMVBYSB-UHFFFAOYSA-N 508.016 3.183 50 10 KGGE O=C(COc1ccc(Br)cc1Br)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2 40840402 AIUZLKJQGRKAFB-KPSZGOFPSA-N 501.087 3.378 50 10 KGGE O=C(CCCC(=O)NNC(=O)COc1ccc(Cl)cc1Cl)NNC(=O)COc1ccc(Cl)cc1Cl 100049307 OIHWBRLENMMXIU-UHFFFAOYSA-N 566.225 3.223 50 10 KGGE NS(=O)(=O)c1ccc(-c2ccc(C=NNC(=O)c3ccccc3NS(=O)(=O)c3cccs3)o2)cc1 254312282 VRAIBKIUQOWQLZ-UHFFFAOYSA-N 530.609 3.220 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccc(Br)cc2)oc2c1C(=NNS(=O)(=O)c1ccccc1)CCC2 1772746572 CNDXTDFNKXIDOH-UHFFFAOYSA-N 545.415 3.444 50 10 KGGE C[C@@H]1CCc2c(sc3ncn([C@H](C)C(=O)NNC(=O)Cc4ccc(Br)cc4)c(=O)c23)C1 1860771549 ZYZIGGZTZPSWRE-CHWSQXEVSA-N 503.422 3.296 50 10 KGGE CC[C@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1sc(C)cc1B(O)O 2268647914 SXTJLJOJHORUCF-IVCQMTBJSA-N 506.433 3.306 50 10 KGGE COc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1C 100228352 LPADMKRKWFXOBO-UHFFFAOYSA-N 531.226 3.243 50 10 KGGE O=Cc1ccc(OCCOCCOCCI)cc1OCCOCCOCCI 100434565 AMBCZNMWLHMZHY-UHFFFAOYSA-N 622.234 3.193 50 10 KGGE N#CC1=C(N)n2c(s/c(=C/c3cccc(I)c3)c2=O)=C(C#N)[C@@H]1c1cccc(I)c1 150654473 IQDNXSMCLSSMKA-VPDFPHFYSA-N 634.240 3.070 50 10 KGGE Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)nc1O 503939001 YMSLYTIPSGCZRM-YLHGCELOSA-N 589.860 3.466 50 10 KGGE COC(=O)[C@H](c1cccc(Cl)c1)N1CC[C@@H](SSCC[C@H](NC(C)=O)C(=O)O)/C(=C/C(=O)O)C1 504510925 QSUYEXUNTZSJQT-TZMNIUIHSA-N 531.052 3.000 50 10 KGGE COc1cc(C=NNC(=O)CC2(C)OCCO2)cc(I)c1OCc1ccccc1 1084646452 SWODLBMZOBKDKN-UHFFFAOYSA-N 510.328 3.482 50 10 KGGE C/C(=N\NC(=O)c1ccccc1NS(=O)(=O)c1cccs1)c1cccc(S(=O)(=O)N2CCCC2)c1 2059028374 BLHDVXMHAQGFNV-JJIBRWJFSA-N 532.669 3.487 50 10 KGGE COc1cccc(C=C2SC(=S)N(CCCC(=O)NNC(=O)c3cccc([N+](=O)[O-])c3)C2=O)c1 2297477236 CTSCARDEQOZMJY-UHFFFAOYSA-N 500.558 3.046 50 10 KGGE CCS(=O)(=O)N(CC(=O)N(Cc1ccc(C)cc1)C1CCN(C(=O)[C@@H](C)Cl)CC1)CC(C)C 34909894 HZWIWFLWHDVZNI-HXUWFJFHSA-N 500.105 3.250 50 10 KGGE Cc1nn(-c2ccccc2)c(N2CCCCC2)c1C=NNc1nc(SCC(=O)NNC(=O)c2ccccc2)n[nH]1 1083852014 NCVTWZJBPDZEHL-UHFFFAOYSA-N 558.672 3.288 50 10 KGGE CCOc1ccc([C@H](O)CCC(=O)NN=Cc2cc(Br)c(OCC(=O)OC)c(OC)c2)cc1 1084439227 HJWVCFIZYBBKFJ-LJQANCHMSA-N 523.380 3.372 50 10 KGGE COC(=O)c1ccccc1N(C)c1ncnc(NNC(=O)c2ccc(Br)cc2)c1[N+](=O)[O-] 40657916 YFLVRWDGZOZOHJ-UHFFFAOYSA-N 501.297 3.459 50 10 KGGE CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(=O)nc[nH]c43)[C@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1 195953494 RSIZFZLNYXKZKU-WGQQHEPDSA-N 510.740 3.334 50 10 KGGE CC[C@@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1nc(B(O)O)ccc1Cl 2268650362 IPOVYGVJZYUMEC-CMJOXMDJSA-N 507.783 3.307 50 10 KGGE O=C(CCC(=O)Nc1ccc(Cl)cc1Cl)NNC(=S)NC(=O)COc1ccc(Cl)cc1 12502897 WXJASNRWWLWVPK-UHFFFAOYSA-N 503.795 3.466 50 10 KGGE C[C@H](Oc1ccccc1[N+](=O)[O-])C(=O)NNC(=O)COc1ccc(Br)cc1Br 100148148 FYUFYAKYXRYWTF-JTQLQIEISA-N 517.130 3.114 50 10 KGGE Nc1nonc1-n1nnc(C(=O)NN=Cc2ccc(OCc3ccccc3)cc2)c1COc1ccc(F)cc1 254735589 MOJGBFIWYZEWSN-UHFFFAOYSA-N 528.504 3.294 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=NNC(=O)c3ccccc3[N+](=O)[O-])[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 263628558 CPYGLZSHOFZGRI-LHNWZJCKSA-N 567.639 3.023 50 10 KGGE COc1c(I)cc(I)cc1C=NNC(=O)Cn1c(-c2nonc2N)nc2ccccc21 1084196113 YZYGXTARGNTFNT-UHFFFAOYSA-N 643.183 3.037 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2cc(Br)c(OC)c(OC)c2)S(C)(=O)=O)cc1Cl 1084359606 BPIQGODIYNZPPZ-UHFFFAOYSA-N 534.816 3.045 50 10 KGGE COCCCNC(=O)C(C#N)=Cc1c(N2CCN(c3cccc(Cl)c3)CC2)nc2c(C)cccn2c1=O 2296732350 YFSCJVDCDZXPQJ-UHFFFAOYSA-N 521.021 3.043 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=NNC(=O)CCc3ccccc3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 2297642469 IRXHUJRVDQRQOD-YEDHIKTQSA-N 550.696 3.434 50 10 KGGE CC(C)(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)c(Br)c1 12403532 MVEUHOCXWBRRBT-UHFFFAOYSA-N 509.382 3.369 50 10 KGGE Cc1cc(Br)cc(Br)c1OCC(=O)NNC(=O)COc1ccc([N+](=O)[O-])cc1 100056844 KQRVCECEBHNNPH-UHFFFAOYSA-N 517.130 3.033 50 10 KGGE COc1cc(/C=N/NC(=O)CCCNC(=O)c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 100869560 JENUOPBCPLWFGR-LQKURTRISA-N 549.496 3.391 50 10 KGGE Cc1c(N(CC(=O)NN=Cc2ccc(OCC(=O)NCc3ccco3)cc2)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C 1083976535 DVXIGKYJGBCDBC-UHFFFAOYSA-N 656.721 3.118 50 10 KGGE COc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)c2cc(Cl)ccc2OC)cc1OC 1084247976 GTKAKJLQTKDXHH-UHFFFAOYSA-N 648.094 3.456 50 10 KGGE CCc1nn(Cc2ccccc2)c2c1[C@@H](c1ccc(OCCN3CCOCC3)c(OC)c1)C(C#N)=C(N)O2 1865687485 SFDCBXIVCXSIGT-SANMLTNESA-N 515.614 3.432 50 10 KGGE Cc1cc(OCC(=O)NNC(=O)c2ccc(C(=O)NNC(=O)COc3ccc(Cl)c(C)c3)cc2)ccc1Cl 100091598 MFWQLVSMWXEKAI-UHFFFAOYSA-N 559.406 3.290 50 10 KGGE CCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccccc2I)cc1Br 100215298 VFQTYVJJIHYADD-UHFFFAOYSA-N 548.200 3.402 50 10 KGGE COc1ccc(C=NNC(=O)CSc2nnc(SCC(=O)NN=Cc3ccc(OC)cc3)s2)cc1 254392245 GDFGOHJDYCRSFM-UHFFFAOYSA-N 530.657 3.040 50 10 KGGE C[C@@H](CCCCCI)NS(=O)(=O)C[C@@](C)(F)CN1C(=O)c2ccccc2C1=O 2054154620 LKDZKWMOZXQGQW-LIRRHRJNSA-N 524.396 3.314 50 10 KGGE CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)c1cccc(B(O)O)c1 2285032438 VNYBHSSKXKJZRU-UZTOHYMASA-N 500.404 3.497 50 10 KGGE O=C(CCCNC(=O)c1ccccc1Br)N/N=C1\C(=O)Nc2ccc(Br)cc21 38249355 YFLGNQLDRPHLCN-UHFFFAOYSA-N 508.170 3.194 50 10 KGGE O=C(NNC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1)c1ccc(OCCc2ccccc2)c(Br)c1 100318371 OEVLTVGOMVYCQX-IBGZPJMESA-N 526.387 3.473 50 10 KGGE C=CCc1cc(/C=N/NC(=O)COc2ccccc2I)cc(OC)c1OCC(=O)O 103867558 BINOFQKGCMAHHU-FOKLQQMPSA-N 524.311 3.021 50 10 KGGE C/C(=N\OCC(=O)N/N=C1\C(=O)N(CN2CCCC[C@H]2c2cccnc2)c2ccccc21)[C@H]1OC=CS1 605728743 UCAXXJZWJQPDLQ-DPSDIDCZSA-N 520.615 3.386 50 10 KGGE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc(CBr)cc1 1999161090 KVMCYDLJJMNNED-UHFFFAOYSA-N 522.462 3.278 50 10 KGGE NNC(=O)C1(COc2c(I)cc(I)cc2I)CCC1 2230175723 QZAUCYQCMKVENS-UHFFFAOYSA-N 597.960 3.039 50 10 KGGE C/C(CC(=O)Nc1ccccc1Cl)=N\NC(=O)C(=O)N/N=C(\C)CC(=O)Nc1ccccc1Cl 105637215 OMLARUCAEPNYIY-OCHFTUDZSA-N 505.362 3.335 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@H](O)CC[C@]34/C=N/NC(=O)CCc3ccccc3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 118920613 IRXHUJRVDQRQOD-JFIVDQSKSA-N 550.696 3.434 50 10 KGGE CCc1cccc(OCC(=O)NCc2ccc(S(=O)(=O)NC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)c1 1858958456 PQJOKTFAACORQK-UHFFFAOYSA-N 513.528 3.330 50 10 KGGE CCc1ccc(OCC(=O)NNC(=S)NC(=O)COc2ccc(Cl)cc2)c(Br)c1 13979139 ZJLSAYKCPWMAHA-UHFFFAOYSA-N 500.802 3.145 50 10 KGGE COCCOc1ccc(Br)cc1C(=O)NNC(=O)COc1ccc(Br)cc1 14662590 OEDKOVUZULJLCQ-UHFFFAOYSA-N 502.159 3.077 50 10 KGGE CC(=O)Nc1nc(-c2cccs2)c(CC(=O)N[C@H](CO)C(=O)Nc2ccc(SC#N)cc2)s1 1866636051 BSVHEXMADUUDIM-OAHLLOKOSA-N 501.615 3.061 50 10 KGGE COc1ccc(C(=O)NNC(=S)NC(=O)c2cccc(OC(C)C)c2)cc1I 10471845 PPBPNPCPQKULDZ-UHFFFAOYSA-N 513.357 3.036 50 10 KGGE COC(=O)c1cc(Nc2ncnc(NNC(=O)c3ccc(Br)cc3)c2[N+](=O)[O-])cc(C(=O)OC)c1 101464230 SEJLLZNHNZDIGM-UHFFFAOYSA-N 545.306 3.221 50 10 KGGE O=C(NCc1ccccn1)C(=O)NN=Cc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)o1 1084472936 LRUKXFADVOBATC-UHFFFAOYSA-N 566.039 3.486 50 10 KGGE O=S1(=O)C[C@@H](I)[C@H](OCc2ccc(Cl)cc2I)C1 2317812192 YDKBBBUGRGJXKZ-GHMZBOCLSA-N 512.534 3.062 50 10 KGGE COc1cc(/C=N/NC(=O)CCCNC(=O)c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 100869561 KBHDLPNFKYFSPW-LQKURTRISA-N 549.496 3.391 50 10 KGGE COc1cccc(C=NNC(=O)CSc2nnc(SCC(=O)NN=Cc3cccc(OC)c3OC)s2)c1OC 252624322 PLNURTJWRTYCRL-UHFFFAOYSA-N 590.709 3.057 50 10 KGGE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/NC(=O)CNc1ccc(I)cc1 253562057 CUHPWAWWYDMNIC-CVKSISIWSA-N 544.397 3.184 50 10 KGGE Nn1c(SCCCC(=O)NN=Cc2cc([N+](=O)[O-])ccc2O)nnc1-c1ccccc1Br 1084044235 BWASFNXHBXPIIO-UHFFFAOYSA-N 520.369 3.058 50 10 KGGE O=C(/C=C/c1ccco1)NCCc1ccc(S(=O)(=O)NC(=O)Oc2ccc([N+](=O)[O-])cc2F)cc1 1859006606 YHOFSIBLFVOGLS-UXBLZVDNSA-N 503.464 3.176 50 10 KGGE C[C@H](CCCCCI)NS(=O)(=O)C[C@@](C)(F)CN1C(=O)c2ccccc2C1=O 2054154619 LKDZKWMOZXQGQW-KUHUBIRLSA-N 524.396 3.314 50 10 KGGE Cc1ccc(NCC(=O)NN=Cc2cc(I)c(O)c(I)c2)cc1 254821172 UEBSKFCISGHCQI-UHFFFAOYSA-N 535.123 3.472 50 10 KGGE O=C(c1ccc(I)c(Br)c1)N1CCN2C[C@@H](Br)C[C@H]2C1 721606902 BCIBKPSHYXOHQM-QWRGUYRKSA-N 513.999 3.347 50 10 KGGE CCOc1cc(C=NNC(=O)CN2CCOCC2)cc(Br)c1OCc1ccccc1C#N 1084287821 CZNAEULOSBVZNC-UHFFFAOYSA-N 501.381 3.081 50 10 KGGE COc1cc(OC)cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)c1 1859004133 FSXOUSJHIPQAMV-UHFFFAOYSA-N 529.527 3.062 50 10 KGGE O=S1(=O)C[C@H](OCc2cc(Br)cc(Br)c2)[C@@H](I)C1 2315454231 UUUFUNZOTMCTQP-QWRGUYRKSA-N 509.985 3.329 50 10 KGGE CCOc1ccc([C@@H](O)CCC(=O)N/N=C\c2cc(I)c(OCC(=O)OC)c(OC)c2)cc1 100237560 FRLNAOYLWTYIHY-YCCHBACSSA-N 570.380 3.214 50 10 KGGE COc1cc(/C=C(/C#N)C(=O)N2CCOCC2)ccc1OC(=O)CCCCCN1C(=O)c2ccccc2C1=O 207219278 VGYHIFKDLDKLLI-FXBPSFAMSA-N 531.565 3.223 50 10 KGGE COc1ccc(C=NNC(=O)c2ccccc2NC(=O)c2ccc(F)cc2)cc1Cn1cnc([N+](=O)[O-])n1 254289259 GTHJLTBJDQOFEL-UHFFFAOYSA-N 517.477 3.399 50 10 KGGE COc1cc(C=NNC(=O)c2ccc3c(c2)OCCO3)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1 254500859 MBJRDBHGAPXABO-UHFFFAOYSA-N 522.510 3.475 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=NNC(=O)Cc3ccc(F)cc3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 254739769 ZVUGNPRMQLKNSZ-HSZDIEIYSA-N 554.659 3.183 50 10 KGGE O=C(CSc1n[nH]c(NN=Cc2cc(Br)cc(Br)c2O)n1)NNC(=O)c1ccccc1 1084074333 HWETWGLJGPGNPQ-UHFFFAOYSA-N 569.239 3.035 50 10 KGGE Cc1ccc(NC(=O)COc2ccc(C=NNC(=O)[C@@H]3CN(S(=O)(=O)c4ccccc4)CCN3S(=O)(=O)c3ccccc3)cc2)cc1 1084089202 CPXMACDGZFCLFW-HKBQPEDESA-N 675.789 3.227 50 10 KGGE O=C(CN1CCOCC1)NN=Cc1cc(Br)c(OCc2ccc(C(=O)O)cc2)c(I)c1 1084546573 RQYRQBDMOXEFJH-UHFFFAOYSA-N 602.223 3.113 50 10 KGGE CCOc1ccc(C=NNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 1084615316 AXNMRNOFVQAFAA-UHFFFAOYSA-N 508.600 3.385 50 10 KGGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1[C@H](CBr)C[C@@H]2CCCC[C@@H]21 2240728286 HTQUTEUSYMCAFX-YAUSHBINSA-N 501.418 3.369 50 10 KGGE O=C(C=Cc1ccc([N+](=O)[O-])cc1)NC(=S)NNC(=O)COc1ccc(Br)cc1Br 2313862046 MAADOMNDFBKFIV-UHFFFAOYSA-N 558.208 3.234 50 10 KGGE COc1cc(C=NNC(=O)Cn2cnc3sc4c(c3c2=O)CC[C@@H](C)C4)cc(Br)c1O 2320479825 HRLWIVLLFYDPFC-LLVKDONJSA-N 505.394 3.210 50 10 KGGE COC(=O)C1=c2s/c(=C/c3ccccc3Br)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccccc1Br 102649803 JBADTOBTYHIOLU-LTXFRBGYSA-N 573.266 3.036 50 10 KGGE CCCN1C(=O)C(=NNC(=O)c2cccc(C(=O)NN=C3C(=O)N(CCC)c4ccccc43)c2)c2ccccc21 254440894 LOCNWYNBHYLMFP-UHFFFAOYSA-N 536.592 3.468 50 10 KGGE CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NN=Cc2ccc(OCC(=O)N3CCOCC3)cc2)cc1 1084648977 UTJBNJWWTZFSFQ-UHFFFAOYSA-N 585.082 3.308 50 10 KGGE COc1ccc(N2CCN(c3nc4ccccn4c(=O)c3/C=C(/C#N)C(=O)NC3CCCCC3)CC2)cc1 33607809 OKIPZEXCJBBVTI-VZCXRCSSSA-N 512.614 3.386 50 10 KGGE COc1ccc(NC(=O)C(=O)NN=Cc2ccc(OCC(=O)N[C@H](C)c3ccccc3)cc2)c(OC)c1 1084054271 OWFXQFXANJVOBA-GOSISDBHSA-N 504.543 3.049 50 10 KGGE O=C(Cc1ccccc1F)NCc1ccc(S(=O)(=O)NC(=O)Oc2ccc([N+](=O)[O-])cc2F)cc1 1858960555 ILGHKZNEDDQLAQ-UHFFFAOYSA-N 505.455 3.209 50 10 KGGE N#CC(=Cc1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCCCCC2)c1)C(=O)N[C@H]1CCS(=O)(=O)C1 2314475730 BDJFXZADDQDXDT-VWLOTQADSA-N 593.731 3.314 50 10 KGGE Cc1cc(OCC(=O)NNC(=S)NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1Br 13976727 DXFWEPYKPYTKTB-UHFFFAOYSA-N 501.746 3.034 50 10 KGGE Cc1c(C(=O)NCCCN2CCOCC2)oc2c1/C(=N/NC(=O)c1ccccc1Br)CCC2 40812807 VQIPVJMYZUGURD-ZXVVBBHZSA-N 517.424 3.273 50 10 KGGE CC(C)CC(=O)Nc1ccc(C(=O)NNC(=O)CCCCC(=O)NNC(=O)c2ccc(NC(=O)CC(C)C)cc2)cc1 100066347 FDAVRYALBKNENM-UHFFFAOYSA-N 580.686 3.438 50 10 KGGE Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NN=Cc3ccc(OCc4ccccc4)cc3)CC2)cc1 254379358 RKGIAHMALHYWCI-UHFFFAOYSA-N 506.628 3.031 50 10 KGGE CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)[C@H](C)c1nscc1B(O)O 2285030497 KHSQMSCGFRXWEM-MZNJEOGPSA-N 521.448 3.296 50 10 KGGE Cc1ccc(OCC(=O)NC(=S)NNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(Br)c1 12571183 URCFRLSKKXVMGA-UHFFFAOYSA-N 501.746 3.034 50 10 KGGE Cc1ccc(C(=O)NNc2ncnc(NNC(=O)COc3ccc(Cl)cc3Cl)c2[N+](=O)[O-])cc1 40657466 AMVPQCOWNOPOLG-UHFFFAOYSA-N 506.306 3.279 50 10 KGGE CC(=O)O[C@@H]1O[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 215785680 PNWMRJFXDHQSLQ-OOYIDZMOSA-N 504.649 3.262 50 10 KGGE C[C@@H]1[C@H](OC(=O)CCC(=O)NCCCC(=O)N[C@H](Cc2ccccc2)C(=O)O)O[C@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@H]1[C@@]24OO3 504388855 GJLHYGAHXVIOTM-SPTTWZJRSA-N 616.708 3.226 50 10 KGGE biogenic COc1ccc(C=NNC(=O)c2cccc(C)c2NS(=O)(=O)c2cccs2)c(O[C@@H](C)C(=O)O)c1 1081159501 CGLHAAGROZVFTD-HNNXBMFYSA-N 517.585 3.482 50 10 KGGE COc1ccc(OC)c(C=NNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 1084322279 XALLUMBBAHPYBW-UHFFFAOYSA-N 541.626 3.105 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCNS(=O)(=O)c1cc(N)cc(Br)c1F 2181745063 MHYNXGZLMDLHLO-UHFFFAOYSA-N 504.469 3.355 50 10 KGGE COc1ccc(OC)c(C=CC(=O)NNC(=O)Cn2cnc3sc(C)c(-c4ccccc4)c3c2=O)c1 2325891285 OGXRYFOBPGJLJL-UHFFFAOYSA-N 504.568 3.311 50 10 KGGE COC(=O)[C@H](C(=O)N[C@H](N)C(Cl)(Cl)Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1 110544821 WLHFUIJWSVNHGI-REWPJTCUSA-O 524.792 3.293 50 10 KGGE CCOc1ccc(C=NNC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 1084098433 SOXFGIXTXWUXSZ-UHFFFAOYSA-N 527.599 3.457 50 10 KGGE Cc1c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)cccc1[N+](=O)[O-] 1859007199 MXJWQZLBEZVADB-UHFFFAOYSA-N 528.499 3.261 50 10 KGGE COC(=O)NN/C=C1\C(=O)N(c2cccc(S(=O)(=O)Nc3ccccc3F)c2)C(=O)c2ccccc21 103005175 KQKYAUHKKISMSI-RGEXLXHISA-N 510.503 3.015 50 10 KGGE O=C(NN=C1C(=O)N(CN2CCc3ccccc3[C@H]2CN2C(=O)c3ccccc3C2=O)c2ccccc21)c1cccnc1 254348411 IWGQMVVVVNQBSK-MUUNZHRXSA-N 570.609 3.415 50 10 KGGE CC(C)[Si]1(C(C)C)OC[C@@H]2O[C@H](n3cnc4c(O)nc(N)nc43)[C@@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1 256578169 CWVNMKRKFJYCCC-JWVYWZTKSA-N 525.755 3.329 50 10 KGGE Cc1nn(C)c(-n2cnc(I)c2I)c1CBr 309176655 YAROJZAXHUNQPY-UHFFFAOYSA-N 506.911 3.018 50 10 KGGE CN1CCN(C(=O)c2cc(Br)ccc2I)C[C@@H]1CBr 687598496 UJFFFGIVCTYERV-JTQLQIEISA-N 501.988 3.205 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCN[C@]1(C(=O)O)CN(Cc2ccccc2)[C@@]2(CCOC2)C1 2377095147 FVALFPCAIUINFY-ZEQRLZLVSA-N 511.710 3.371 50 10 KGGE C[C@H]1CCc2c(sc3ncn([C@H](C)C(=O)NNC(=O)Cc4ccc(Br)s4)c(=O)c23)C1 1860771320 QEAJZSJYOPNDBS-WDEREUQCSA-N 509.451 3.358 50 10 KGGE CC[C@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)[C@@H](C)c1nscc1B(O)O 2283966353 WGVGHUUUQQBACD-WOGXIUBCSA-N 521.448 3.296 50 10 KGGE CCOC(=O)C1CCN(c2nc3c(C)cccn3c(=O)c2/C=C(/C#N)S(=O)(=O)c2ccccc2)CC1 33892236 DEQGLEDVDDBCOB-PGMHBOJBSA-N 506.584 3.121 50 10 KGGE O=C(Cc1ccccc1F)NCCc1ccc(S(=O)(=O)NC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 1859008320 PGYZRRNFTYXEBE-UHFFFAOYSA-N 501.492 3.113 50 10 KGGE COc1ccc(Cl)cc1S(=O)(=O)NNC(=O)Cn1cnc2sc(C)c(-c3ccccc3)c2c1=O 1860770689 RXPZXAIMIULGJB-UHFFFAOYSA-N 519.004 3.105 50 10 KGGE COCCOc1ccc(C(=O)NNC(=O)c2ccccc2I)cc1Br 100200549 SKCJPSWABAWIDB-UHFFFAOYSA-N 519.133 3.154 50 10 KGGE COCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2C)cc1Br 100201938 FWINNZALFIRTNQ-UHFFFAOYSA-N 575.279 3.260 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2ccc(OCC(=O)NCc3ccco3)cc2)S(=O)(=O)c2ccccc2)c(OC)c1 1083892525 DHMNXXJXFFKQGA-UHFFFAOYSA-N 606.657 3.338 50 10 KGGE CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@H](O)[C@H]3O[C@H](c4ccc(OC)cc4)O[C@@H]23)N(C)C1 1776010034 YJMGLQNIAMOTBS-YIYMSXGJSA-N 543.126 3.159 50 10 KGGE Cc1occc1C(=O)NNC(=O)c1oc2c(c1C)C(=NNC(=O)c1cncc(Br)c1)CCC2 1772747197 LXOJHVUZKMMEQJ-UHFFFAOYSA-N 514.336 3.192 50 10 KGGE O=C1CN(Cc2ccc(I)c(Br)c2)CCN1CCBr 2349824568 NDDCOEIZNSJNME-UHFFFAOYSA-N 501.988 3.093 50 10 KGGE CCc1ccc(OCC(=O)NC(=S)NNC(=O)c2ccc(OC)c(Br)c2)c(Br)c1 100086905 CHSPCUHAMWPJIN-UHFFFAOYSA-N 545.253 3.497 50 10 KGGE Nn1c(SCCCC(=O)N/N=C/c2cc(Br)cc(Br)c2O)nnc1-c1cccnc1 104768508 BDYPKCWWPZGIFI-AUEPDCJTSA-N 555.256 3.307 50 10 KGGE O=C(CNC(=O)c1ccc2c(c1)OCO2)NN=Cc1cc(Br)ccc1OC(=O)/C=C/c1ccco1 252617500 KUGXWHGJQWCJMN-RSMACILXSA-N 540.326 3.270 50 10 KGGE Nn1c(SCC(=O)NN=Cc2ccccc2OCc2ccccc2)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1083992031 MZMBJLGODRDIEH-UHFFFAOYSA-N 548.541 3.297 50 10 KGGE CC(C)(C)NC[C@H](CCl)OC(=O)[C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)O 33777254 MARCOYCSKVPQHB-SLFFLAALSA-N 505.951 3.061 50 10 KGGE CCOc1cc(C(=O)NNC(C)=C2C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2CC(=O)OC)cc(OCC)c1OCC 2313683305 WWBCGPUFRXCQHB-UHFFFAOYSA-N 569.571 3.265 50 10 KGGE Cc1ccc(NC(=O)CN2C(=O)/C(=N/NC(=O)CSCC(=O)Nc3ccccc3)c3ccccc32)cc1 59148521 OCVSYLBNPKSMIQ-GKPLWNPISA-N 515.595 3.173 50 10 KGGE Cc1occc1C(=O)N/N=C/[C@]12CC[C@@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O 118920634 RTMPFFLJATUAAV-HXXQFLHWSA-N 526.630 3.017 50 10 KGGE Cc1ccc(C)c(N(CC(=O)NN=Cc2ccc(OCC(=O)N[C@@H](C)c3ccccc3)cc2)S(C)(=O)=O)c1 254626127 DYJJHZYIBLNAAQ-QFIPXVFZSA-N 536.654 3.476 50 10 KGGE O=C(CNc1ccccc1)NN=Cc1cc(I)c(O)c(I)c1 1084359670 ZKGNAMSAOONMJX-UHFFFAOYSA-N 521.096 3.164 50 10 KGGE O=C(CN1CCOCC1)NN=Cc1cc(Br)c(OCc2ccc(C(=O)O)cc2)c(Br)c1 1084387983 NQCVFPIAFRMADT-UHFFFAOYSA-N 555.223 3.271 50 10 KGGE O=C(NS(=O)(=O)c1ccc(CCNC(=O)c2cccnc2Cl)cc1)Oc1ccc([N+](=O)[O-])cc1 1859008651 VVVYLWLDTCBRJO-UHFFFAOYSA-N 504.908 3.093 50 10 KGGE Nc1c(NNC(=O)c2ccc(Br)cc2)ncnc1NNC(=O)c1ccccc1Br 101067390 YQBXCUMZGWIDIL-UHFFFAOYSA-N 521.173 3.098 50 10 KGGE CCOc1cc(C=NNC(=O)c2cc(C(=O)NN=Cc3ccc(O)c(OCC)c3)c(C)nc2C)ccc1O 254391699 RHGPFGRRVBIZPT-UHFFFAOYSA-N 519.558 3.435 50 10 KGGE CCOC(=O)C1=NO[C@H](Cc2c(C=NNC(=O)c3cc4cc(F)ccc4[nH]3)c3c(c(OC)c2OC)OCO3)C1 254739761 ZKAAFBGEUWKCEQ-OAHLLOKOSA-N 540.504 3.067 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 1083990384 MLXUDEGOXZBCNK-UHFFFAOYSA-N 501.536 3.197 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NC[C@H]1CC12CCC(Br)CC2 2164497959 RFCANSRGBMMVAT-PHKUOBJVSA-N 501.418 3.274 50 10 KGGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@H](Br)C2(CCCCC2)C1 2174372186 VRBHYKXGPIPQNW-FXAWDEMLSA-N 501.418 3.370 50 10 KGGE O=C(N/N=C/c1ccc(Cl)cc1)C1=NO[C@H]2COC3(CCN(c4ccc([N+](=O)[O-])cc4)CC3)OC[C@@H]12 13470683 USHWITWEJNKPFU-QYBFWCAZSA-N 513.938 3.113 50 10 KGGE COCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccc(C)cc1Br 100203324 AYHYPYVTXOYRFI-UHFFFAOYSA-N 575.279 3.260 50 10 KGGE COc1ccc(CCNC(=O)CC(=O)N/N=C/c2ccc(OCC(=O)N[C@H](C)c3ccccc3)cc2)cc1OC 103778454 NHVHUZFTIYOPER-AXVACJNXSA-N 546.624 3.159 50 10 KGGE O=C(CN1CCOCC1)NN=Cc1cc(Br)ccc1OCc1ccc(I)cc1 1084109219 SDXJOYYOACPNGS-UHFFFAOYSA-N 558.214 3.415 50 10 KGGE COc1cccc(OCC(=O)NCc2ccc(S(=O)(=O)NC(=O)Nc3ccc(SC#N)cc3)cc2)c1 1858670884 UCABINLSBVGBCW-UHFFFAOYSA-N 526.596 3.474 50 10 KGGE O=C(NS(=O)(=O)c1ccc(CNC(=O)c2cccc([N+](=O)[O-])c2)cc1)Oc1ccc([N+](=O)[O-])cc1F 1858957586 HFDCYIOJFRNGSN-UHFFFAOYSA-N 518.435 3.049 50 10 KGGE O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1ccc(S(=O)(=O)NC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 1858959129 OXIZADGOOWINIW-LHHJGKSTSA-N 526.483 3.310 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCCS(=O)(=O)NC[C@]1(CBr)C[C@H]1C(F)(F)F 2192576182 NDRMCXYQQXSEQE-CRAIPNDOSA-N 511.360 3.336 50 10 KGGE Cc1nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)c1/C=N/NC(=O)CSCC(=O)Nc1ccccc1 59159603 SOBMRABCYZVBHI-FOKLQQMPSA-N 511.520 3.128 50 10 KGGE CC(C)N1C(=O)/C(=N/NC(=O)CC(=O)N/N=C2/C(=O)N(C(C)C)c3ccc(Cl)cc32)c2cc(Cl)ccc21 100085897 RBZUQGLQKBGWGE-WECXDZCISA-N 543.411 3.234 50 10 KGGE CCOC(=O)C1=NO[C@H](Cc2c(C=NNC(=O)c3cc4cc(F)ccc4[nH]3)c(OC)c3c(c2OC)OCO3)C1 254837034 ZSOHTBNYCBXIQM-OAHLLOKOSA-N 540.504 3.067 50 10 KGGE CCOC(=O)/C=C\c1c(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)n(C)c(=O)n(C)c1=O 1088685219 TYCDIALAXDKZDC-MRCUWXFGSA-N 513.534 3.470 50 10 KGGE C=C(C=O)[C@@H]1CC[C@]2(C)[C@H](C[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H]3[C@H]([C@](C)(O)C/C=C/C(C)(C)O)CC[C@@]32C)[C@@]1(C)CCC(=O)O 2080446203 KKEMYQXUHORRDV-NESSLAPESA-N 636.823 3.374 50 10 KGGE Cc1occc1C(=O)NN=C[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O 2297642577 RTMPFFLJATUAAV-GNVWPPSHSA-N 526.630 3.017 50 10 KGGE O=C(COc1ccc2ccccc2c1Br)NNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1 12501097 IKDGLGIGLXOKSJ-UHFFFAOYSA-N 503.334 3.225 50 10 KGGE COCCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O 101335609 HHXPOKGAVRZXPJ-ZXVVBBHZSA-N 601.685 3.189 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/NC(=O)CCc3ccccc3)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 253530928 IRXHUJRVDQRQOD-CPOWZIJWSA-N 550.696 3.434 50 10 KGGE biogenic CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1cccc(B(O)O)c1 2283960500 YTRVKVDATIHBOV-PPHZAIPVSA-N 500.404 3.278 50 10 KGGE C=CC[C@@]1(CBr)CCCN(S(=O)(=O)C[C@](C)(F)CN2C(=O)c3ccccc3C2=O)C1 2287851784 DQIYZLQAIAHEEU-RTWAWAEBSA-N 501.418 3.394 50 10 KGGE CC(C)(C)OC(=O)NCC[C@H]1CCN(S(=O)(=O)CI)[C@@H](C(F)(F)F)C1 2315814831 DEEQPDUTHHRBOZ-WDEREUQCSA-N 500.321 3.266 50 10 KGGE CCc1ccc(OCC(=O)NC(=S)NNC(=O)c2ccccc2I)c(Br)c1 100086828 ZDTFLACSCCBEKF-UHFFFAOYSA-N 562.227 3.331 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=NNC(=O)Cc3ccccc3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 254765257 JESBVNUXTAATBJ-HSZDIEIYSA-N 536.669 3.044 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2sccc2C)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 1084267582 HZNXSLQYSSWZFM-UHFFFAOYSA-N 500.602 3.369 50 10 KGGE Nn1c(SCCCC(=O)NN=Cc2cccc(Br)c2)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1084655527 AONGBOSJLKKXAA-UHFFFAOYSA-N 549.367 3.260 50 10 KGGE COc1cccc(C(=O)NN=C2CCCc3oc(C(=O)NNC(=O)c4ccc([N+](=O)[O-])cc4)c(C)c32)c1 1772746883 IJFCKERCRWXIDA-UHFFFAOYSA-N 505.487 3.050 50 10 KGGE O=C(CCCC[C@@H]1CCSS1)NCCCOCCOCCOCCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21 2079490168 NTUJKFCBMVRCFR-ANNHOSHMSA-N 634.931 3.489 50 10 KGGE COc1cc(/C=N/NC(=O)COc2ccc(Br)cc2Br)cc([N+](=O)[O-])c1O 40844665 VVMIFWSIRDZVGY-FBCYGCLPSA-N 503.103 3.363 50 10 KGGE COCCOc1ccc(Br)cc1C(=O)NNC(=O)c1ccc(OC)c(I)c1 100202499 GPYMVUFBJAQBFA-UHFFFAOYSA-N 549.159 3.162 50 10 KGGE N#C/C(=C/N1CCN(C(=O)c2ccco2)CC1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 216507775 NZRBOJOUJSEXTD-RWEWTDSWSA-N 509.610 3.379 50 10 KGGE CC[C@@H](C)[C@@H](CI)NS(=O)(=O)CC(C)(C)CN1C(=O)c2ccccc2C1=O 2023039845 WDRQQANDXGLELQ-CZUORRHYSA-N 506.406 3.078 50 10 KGGE CCOc1ccc([C@H](O)CCC(=O)N/N=C\c2cc(Br)c(OCC(=O)OC)c(OC)c2)cc1 58894153 HJWVCFIZYBBKFJ-WEPUMBSASA-N 523.380 3.372 50 10 KGGE COCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccc(Cl)cc1Cl 100203245 RAUSXXNOQAMRBT-UHFFFAOYSA-N 551.246 3.496 50 10 KGGE O=C(COc1ccccc1)NNC(=O)c1ccc(Oc2ccc(C(=O)NNC(=O)COc3ccccc3)cc2)cc1 104900122 AUCXKBWGUGVVDC-UHFFFAOYSA-N 554.559 3.159 50 10 KGGE CCC[C@@H](NC(=O)CCS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)Nc1ccc(SC#N)cc1 1866805463 ISAWXOBXHBQXAJ-OAQYLSRUSA-N 502.618 3.306 50 10 KGGE CC1CCN(c2ccc(N3C[C@@H](C(=O)N4CCC[C@H](C(=O)NNc5ccccn5)C4)CC3=O)cc2)CC1 1872962455 TWJJPNMKWTTWHC-VXKWHMMOSA-N 504.635 3.053 50 10 KGGE COc1ccc(OC)c(C=CC(=O)NNC(=O)Cn2cnc3scc(-c4ccc(C)cc4)c3c2=O)c1 2318792730 SMEPXEBXCTXHFD-UHFFFAOYSA-N 504.568 3.311 50 10 KGGE COc1ccc(/C=N/NC(=O)CCCSc2nnc(-c3ccc(Br)cc3)n2N)c(OC)c1 58990029 APJGZHIFTWOGPY-ZMOGYAJESA-N 519.425 3.461 50 10 KGGE CCO[Si](CCCOCCOCCOCCOC)(C[Si](OCC)(OCC)OCC)OCC 642772154 RNBTVSGXSVNRRW-UHFFFAOYSA-N 500.778 3.176 50 10 KGGE CCOc1ccc(C=C(C#N)C(=O)Oc2ccc3cc(C(=O)NCCCOC)c(=O)oc3c2)cc1OC 2314751012 KFHWSYZKVXMZPD-UHFFFAOYSA-N 506.511 3.479 50 10 KGGE O=C(c1cc(I)ccc1Br)N1C[C@@H](Br)[C@H]2COC[C@H]21 2329204519 GIZVKTJMHJWEGO-YUSALJHKSA-N 500.956 3.288 50 10 KGGE COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccc([N+](=O)[O-])cc2)cc1CSc1ccccn1 33353250 IVYCJMMWMMEMSP-XODNFHPESA-N 572.567 3.268 50 10 KGGE CC(C)COc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccc([N+](=O)[O-])cc1 100209244 JATMNOLHAUMDTE-UHFFFAOYSA-N 525.381 3.107 50 10 KGGE CC(=O)OCCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N(C)C)c2)C1=O 101341382 VJBATGRWGMWUFN-YZSQISJMSA-N 587.658 3.335 50 10 KGGE N#Cc1ccccc1OCC(=O)N/N=C\c1cc(I)cc(I)c1O 102107475 VKIIFWWKHKXMHK-ZBKNUEDVSA-N 547.090 3.002 50 10 KGGE C[C@@H](OC(=O)CN1C(=O)[C@H]2[C@@H]3C[C@H]([C@@H](Br)[C@H]3Br)[C@@H]2C1=O)C(=O)c1cccc(Cl)c1 102531225 ZJSPIIMPGSCDAA-FZWAFEACSA-N 547.627 3.232 50 10 KGGE C[C@@H]1CCNC[C@H](C(C)(C)C)N1C(=O)OC(=O)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)O 575624108 HBNOURAMPCJGMG-QQUTXWOLSA-N 554.596 3.284 50 10 KGGE CCOC(=O)C1CCN(c2nc3c(C)cccn3c(=O)c2C=C(C#N)C(=O)NCCc2ccccc2)CC1 2296849576 XRERJSZMAZRSGY-UHFFFAOYSA-N 513.598 3.048 50 10 KGGE COc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc3ccccc3c2)cc1I 100078742 RIHHCPDSIWYTDR-UHFFFAOYSA-N 535.363 3.168 50 10 KGGE O=C(NNc1ncnc(Nc2ccc(I)cc2)c1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1 101490034 ISRMNYBIUFSIQK-UHFFFAOYSA-N 521.231 3.398 50 10 KGGE COC(=O)COc1c(I)cc(/C=C(\C#N)C(=O)N2CCN(c3ccccc3)CC2)cc1OC 1084439408 WRDANUVKBZGQNT-LDADJPATSA-N 561.376 3.107 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCCS(=O)(=O)N1C[C@]2(F)CCC[C@@]2(CBr)C1 2176635464 IUXWNUHPCISKED-NHCUHLMSSA-N 501.418 3.372 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCN[C@]1(C(=O)O)CN(C(=O)OC(C)(C)C)[C@]2(CCOC2)C1 2378002975 OYOCUIFDVCBWLH-YADHBBJMSA-N 521.702 3.105 50 10 KGGE C=CCn1c(CNc2ccc(Cl)cc2)nnc1S[C@@H](C)C(=O)N/N=C/c1c(C)nn(CCO)c1C 59914335 ADINDGDWZVMGIS-ROCQKPIASA-N 517.059 3.166 50 10 KGGE COc1cc(/C=N/NC(=O)CNC(=O)c2ccccc2I)ccc1OC(=O)c1ccccc1 198739521 MSQUYQOXBUAPFI-MZJWZYIUSA-N 557.344 3.399 50 10 KGGE COc1ccc(C=NNC(=O)c2ccccc2NC(=O)c2ccccc2OC)cc1Cn1cnc([N+](=O)[O-])n1 254393138 FJTDPSKUILKVSA-UHFFFAOYSA-N 529.513 3.268 50 10 KGGE COc1cc(OC)cc(C(=O)NCc2ccc(S(=O)(=O)NC(=O)Oc3ccc([N+](=O)[O-])cc3F)cc2)c1 1858955377 UKABLDRBPLADQO-UHFFFAOYSA-N 533.490 3.158 50 10 KGGE CC[C@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1sccc1B(O)O 2268638387 IRJFJFKOSJPHHS-SSOJOUAXSA-N 506.433 3.340 50 10 KGGE CCCCOC(=O)c1ccccc1NC(=O)C(C#N)=CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 2318461877 ALTKDMRWJYGKRK-UHFFFAOYSA-N 510.616 3.304 50 10 KGGE C[C@@H]1CC[C@@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)NCCc3ccc(O)c(O)c3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4 253624527 LBQUZEGPLOWJBH-URSAXVHMSA-N 519.591 3.288 50 10 KGGE NNC(=O)c1csc(COc2c(I)cc(Cl)cc2I)n1 393243336 OQKBQNZLCLJUNR-UHFFFAOYSA-N 535.532 3.188 50 10 KGGE CN(C)c1ccc(C=NNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 1084243165 HPARLQVUXBMPCO-UHFFFAOYSA-N 512.563 3.009 50 10 KGGE CC[C@@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1ccc(B(O)O)cc1 2283985797 AIOWUOIEKBVOBT-WINIVTDRSA-N 500.404 3.278 50 10 KGGE O=C(N/N=C/c1cc(I)cc(I)c1O)c1ccc([N+](=O)[O-])cc1 100458737 ZSMCPULYUDXDJM-REZTVBANSA-N 537.051 3.274 50 10 KGGE Nc1nonc1-n1nnc(C(=O)NN=Cc2ccc(OCc3ccccc3)cc2)c1COc1ccccc1 254858726 WNRDVNWUALHSKK-UHFFFAOYSA-N 510.514 3.154 50 10 KGGE O=C(NN=C1C(=O)N(CCN2C(=O)c3ccccc3C2=O)c2ccccc21)c1cc2ccccc2cc1O 1083958913 TTXFMGIKMSHMGC-UHFFFAOYSA-N 504.502 3.322 50 10 KGGE CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)NN=Cc2ccc(SC)cc2)c(OC)c1 1084125224 UJWRSNQKXWJWTN-HSZRJFAPSA-N 512.588 3.137 50 10 KGGE Cc1cc(C)c(OCC(=O)NN=C2C(=O)N(CCN3C(=O)c4ccccc4C3=O)c3ccccc32)c(C)c1 1084457667 DZZKAONKJNMIIM-UHFFFAOYSA-N 510.550 3.154 50 10 KGGE CCc1ccc(OCC(=O)NC(=S)NNC(=O)c2ccc(OC)c(I)c2)c(Br)c1 100086860 YMQGIDIMBRKOAX-UHFFFAOYSA-N 592.253 3.339 50 10 KGGE Cc1nn(-c2ccccc2)c(N2CCCCC2)c1C=NNc1nc(S[C@@H](C)C(=O)NNC(=O)C(C)C)n[nH]1 1084083933 HAAWHBHOUYJUGK-SFHVURJKSA-N 538.682 3.019 50 10 KGGE Cc1ccc(O[C@@H](C)C(=O)NNC(=O)c2ccc(C(=O)NNC(=O)[C@H](C)Oc3ccc(C)c(C)c3)cc2)cc1C 100273057 VYZPMGZBALLLQJ-VXKWHMMOSA-N 546.624 3.377 50 10 KGGE COc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCCC[C@H]2C)cc(OC)c1OCc1ccc(F)cc1 254566742 MGKAFPSTNVLCNT-QGZVFWFLSA-N 593.620 3.106 50 10 KGGE Cc1ccc(C)c(N(CC(=O)NN=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)S(=O)(=O)c2ccccc2)c1 1084563253 MIHUKJNTCAUSAA-UHFFFAOYSA-N 551.625 3.394 50 10 KGGE CCOc1cccc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)c1 1859006123 DSSBLRHVXLJBFX-UHFFFAOYSA-N 513.528 3.443 50 10 KGGE CN(C[C@H](Br)COCc1ccccc1)S(=O)(=O)C[C@](C)(F)CN1C(=O)c2ccccc2C1=O 1978675351 CBEBRGWJUBCKTI-FDDCHVKYSA-N 541.439 3.253 50 10 KGGE O=C(c1cc(I)ccc1Br)N1C[C@H](Br)[C@@H]2COC[C@H]21 2102179998 GIZVKTJMHJWEGO-ZMLRMANQSA-N 500.956 3.288 50 10 KGGE CCOC(=O)c1ccc(-c2ccc(C=NNC(=O)[C@H](C)N(c3ccc(OC)cc3)S(C)(=O)=O)o2)cc1 1083997432 VYYUFFDPLNKQCL-KRWDZBQOSA-N 513.572 3.437 50 10 KGGE CCOc1cc(C=NNC(=O)COc2nc(C)cc(COC)c2C#N)cc(I)c1OCC 1084366014 IUZBPXADBVWICB-UHFFFAOYSA-N 552.369 3.339 50 10 KGGE CC[C@@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1sccc1B(O)O 2268638383 IRJFJFKOSJPHHS-NSYGIPOTSA-N 506.433 3.340 50 10 KGGE CCOc1cc(/C=N\NC(=O)CC[C@@H](O)c2ccccc2)cc(I)c1OCC(=O)O 100225706 XMTVMURTPZDXNE-NSTHGIQOSA-N 526.327 3.117 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 2282338248 MBRSBYQKYMLESS-UHFFFAOYSA-N 518.532 3.170 50 10 KGGE COc1ccc(CCNC(=O)C(=O)NN=Cc2ccc(OCC(=O)Nc3ccccc3Cl)cc2)cc1OC 1084607579 YHBALMYMWJPLIG-UHFFFAOYSA-N 538.988 3.184 50 10 KGGE O=C1NC(=O)[C@@H](c2cc(Br)c(I)c(Br)c2)[C@H]1Br 1946434758 NQKGWXIGNQHYQR-NKWVEPMBSA-N 537.771 3.320 50 10 KGGE CC1CCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3C=C(C#N)C(=O)N[C@H]3CCS(=O)(=O)C3)c2)CC1 2314476578 RCRDRAGSQFCHIH-VWLOTQADSA-N 593.731 3.170 50 10 KGGE CCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCOCC3)c2)C(C)=C(C#N)C1=O 2314617741 YOYGNPFRMQPESZ-UHFFFAOYSA-N 557.632 3.172 50 10 KGGE COC(=O)[C@@]1(C)Nc2c(O)cc3c(c2C1=O)C[C@@H](Br)CN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1 1494569 SUWUAMDOMCWKCL-RYZVSIALSA-N 588.411 3.406 50 10 KGGE biogenic O=C(CCC(=O)Nc1ccccc1Cl)NNC(=S)NC(=O)COc1ccc(Cl)cc1Cl 12502436 KUMJLDFOBLJZOX-UHFFFAOYSA-N 503.795 3.466 50 10 KGGE Cc1ccc(C(=O)NNC(=O)c2oc3c(c2C)C(=NNC(=O)Cc2ccc([N+](=O)[O-])cc2)CCC3)cc1 1772747694 SIZINSJKWJUCTO-UHFFFAOYSA-N 503.515 3.279 50 10 KGGE COc1sc(SC)cc1C=NNC(=O)[C@@H](NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12 254742603 LAMDUVKIEIWOJZ-FQEVSTJZSA-N 507.597 3.337 50 10 KGGE O=C(COc1ccc2ccccc2c1Br)NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-] 12501221 WITCYVWCXDZVKN-UHFFFAOYSA-N 503.334 3.225 50 10 KGGE Cc1c(Cl)cccc1NC(=O)CCC(=O)NNC(=S)NC(=O)COc1ccc(Br)cc1 100081141 NHLLUUQCAXFHBU-UHFFFAOYSA-N 527.828 3.231 50 10 KGGE Cc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2C)cc1I 100083583 RSTFZIVBLOKMSQ-UHFFFAOYSA-N 562.227 3.385 50 10 KGGE COC(=O)N[C@@H](C(=O)N[C@H](Cc1ccccc1)[C@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@H](NC(=O)OC)C(C)C)C(C)C 150338976 VYMKRRDHEOUFPR-SEVDZJIVSA-N 676.815 3.431 50 10 KGGE O=C(CCCC(=O)NN=Cc1cc(Br)ccc1O)NN=Cc1cc(Br)ccc1O 245285446 XLYUVSHGUNEAFY-UHFFFAOYSA-N 526.185 3.394 50 10 KGGE COc1cc(C=NNC(=O)CCC(=O)NN=Cc2cc(Br)c(O)c(OC)c2)cc(Br)c1O 254837830 VPUZUQIFVGPWCV-UHFFFAOYSA-N 572.210 3.021 50 10 KGGE Cc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)c2ccc(F)cc2)cc1 1084624726 WXSQGIOEZIWIPY-AREMUKBSSA-N 582.654 3.154 50 10 KGGE O=C(NNC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Oc2ccc(C(=O)NNC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1 105439009 NLLNQLGPQXAZNX-UHFFFAOYSA-N 584.501 3.445 50 10 KGGE CC(C)C[C@H](NC(=O)CCCNC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@H]([C@@H]1C)[C@@]24OO3)C(=O)O 504499860 UKEGJFCNVSBHRO-HUVBRMBYSA-N 582.691 3.030 50 10 KGGE biogenic CCC[C@@H](NC(=O)c1ccc2c(c1)C(=O)N(CCCN(C)C)C2=O)C(=O)Nc1ccc(SC#N)cc1 1866608218 DPBFOYADAAKFSG-JOCHJYFZSA-N 507.616 3.345 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCCS(=O)(=O)NC[C@@]1(CBr)C[C@@H]1C(F)(F)F 2192576185 NDRMCXYQQXSEQE-YJBOKZPZSA-N 511.360 3.336 50 10 KGGE CC(C)c1cc(B(O)O)cc(C(=O)NCCCONC(=O)OCC2c3ccccc3-c3ccccc32)c1 2282465408 HKUOMISIBDTHQZ-UHFFFAOYSA-N 502.376 3.080 50 10 KGGE N#CC1=C(N)n2c(s/c(=C/c3ccccc3Br)c2=O)=C(C#N)[C@@H]1c1ccccc1Br 2262129 WDAUHMDDMHMZJO-MMWCCMKASA-N 540.240 3.386 50 10 KGGE COCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2cccc3ccccc23)cc1Br 100201916 NQNJBQIYPWHWNK-UHFFFAOYSA-N 532.416 3.342 50 10 KGGE O=C(NNc1ncnc(NNC(=O)c2ccccc2Br)c1[N+](=O)[O-])c1ccc(Br)cc1 101067547 AJINYGBGHIRJAA-UHFFFAOYSA-N 551.155 3.424 50 10 KGGE O=C(N/N=C/c1cc(I)cc(I)c1O)c1nonc1C(=O)N/N=C/c1cc(I)cc(I)c1O 164614718 IUSMOFFXUNQNFC-QVKIOAGYSA-N 897.931 3.427 50 10 KGGE O=C(COc1ccc(C=NNC(=O)C(=O)Nc2cccc(Br)c2)cc1)NCc1ccccc1 1084215997 CSCJMRCHMGNEJF-UHFFFAOYSA-N 509.360 3.233 50 10 KGGE CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(Cl)c(B(O)O)n1 2269550650 WLLQDPSZMJJHBY-JOCHJYFZSA-N 507.783 3.307 50 10 KGGE COc1ccc2c(c1)c(C=NNC(=O)COc1ccc(C(=O)NC3CCCCC3)cc1)c(C(=O)O)n2C 2321697747 ZNVWYKOYYLNZKF-UHFFFAOYSA-N 506.559 3.477 50 10 KGGE O=C(NNc1ncnc(NNC(=O)c2ccccc2Br)c1[N+](=O)[O-])c1ccc(Cl)c([N+](=O)[O-])c1 101492949 JMYSUBNKRCNSPD-UHFFFAOYSA-N 551.701 3.223 50 10 KGGE COCCNC(=O)Cn1cc(/C=C(/C#N)C(=O)NCc2ccc3c(c2)OCO3)c2cc(Br)ccc21 104882424 RXTNKBSSJZUTOS-MFOYZWKCSA-N 539.386 3.118 50 10 KGGE COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C 209810580 QWZNHYVNUITFKA-UHFFFAOYSA-N 693.065 3.071 50 10 KGGE COc1c(O)ccc(C=NNC(=O)/C(=C/c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)c1[N+](=O)[O-] 254489365 ZRERTPUBBVQQQD-GGWIWSIYSA-N 503.515 3.296 50 10 KGGE Cc1ccccc1C(=O)NN=C[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O 2297642491 JTBXPVNOEVMCSX-MZCCNREGSA-N 536.669 3.424 50 10 KGGE COc1ccc(C(=O)NNC(=O)CCC(=O)OCCCc2ccccc2)cc1I 13998612 KRMSQOOWXODWGT-UHFFFAOYSA-N 510.328 3.017 50 10 KGGE O=C(COc1ccc(C=NNC(=O)C(=O)Nc2ccc(Br)cc2)cc1)NCc1ccccc1 1084424419 HMPASHHGPVQEBB-UHFFFAOYSA-N 509.360 3.233 50 10 KGGE COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NN=Cc2cc(OC)c(OC)c(OC)c2)cc1OC 1084472208 CHPMVVGJMCENPN-UHFFFAOYSA-N 571.652 3.113 50 10 KGGE CCCCCN1C(=O)C(=NNC(=O)CNC(=O)c2ccccc2Br)c2cc(OC)ccc21 1772720896 WPEVHLHZIPRZJO-UHFFFAOYSA-N 501.381 3.245 50 10 KGGE N#CSc1ccc(NC(=O)[C@@H](CO)NC(=O)CCC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)cc1 1867045920 MRLQAXXAXRNELP-WOJBJXKFSA-N 523.640 3.429 50 10 KGGE CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCc2sc(B(O)O)cc2C1 2283968744 GETOHFKSDRPGHI-QLXKLKPCSA-N 518.444 3.266 50 10 KGGE O=C(NN=Cc1ccncc1)c1ncn(Cc2cccc(Br)c2)c1C(=O)NN=Cc1ccncc1 2771338 NHAZUHKONHZSIP-UHFFFAOYSA-N 531.374 3.012 50 10 KGGE COCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1C 100203381 VQVCAFFSPNQPNP-UHFFFAOYSA-N 575.279 3.260 50 10 KGGE CCCCCCN1C(=O)C(=NNC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@@H](C)C4)c2ccccc21 1772760228 AEZMDVBTQKAJIZ-MRXNPFEDSA-N 506.632 3.425 50 10 KGGE C#CCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)C(C)C 2049389326 HIHCCJAGZUJVAO-UUOWRZLLSA-N 538.557 3.308 50 10 KGGE C/C(=N\NC(=O)c1ccccc1NS(=O)(=O)c1cccs1)c1ccc(OCC(=O)N(C)C)cc1 2059028625 QKPDRAOWFGXZJM-LFVJCYFKSA-N 500.602 3.170 50 10 KGGE COc1cccc(/C=N/NC(=O)CCCSc2nnc(-c3ccccc3Br)n2N)c1O 58990091 FXNNUJAYZMSCEI-FSJBWODESA-N 505.398 3.158 50 10 KGGE COc1ccc(C=CC(=O)NNC(=O)COc2ccc(Cl)cc2C)cc1S(=O)(=O)N1CCCCC1 2042442976 YPRYQAVLKLIORQ-UHFFFAOYSA-N 522.023 3.071 50 10 KGGE COc1cc(/C=C\C(=O)NNC(=S)Nc2cccc(Cl)c2)cc(S(=O)(=O)NCc2ccco2)c1OC 102993601 NAGQWEKNNCWTHW-HJWRWDBZSA-N 551.046 3.460 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=NNC(=O)c3[nH]cnc3C(=O)Nc3ccccc3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 254612859 ZOZQNWWRCFJXPR-GUYCUTPLSA-N 631.730 3.091 50 10 KGGE CC[C@@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1ccccc1B(O)O 2283986171 CHWKVEVNZLEFRR-XHCCPWGMSA-N 500.404 3.278 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCCCS(=O)(=O)N1CCS[C@H](CCBr)C1 2338845258 ONCFXVAMCURKEW-MRXNPFEDSA-N 503.484 3.375 50 10 KGGE COC(=O)c1cc(Nc2ncnc(NNC(=O)c3ccc(Cl)cc3Cl)c2N)cc(C(=O)OC)c1 40705819 AIWDKGLSMKYHSM-UHFFFAOYSA-N 505.318 3.439 50 10 KGGE O=C(COc1ccc(Br)cc1Cl)NNC(=S)NC(=O)COc1ccc(Br)cc1 100088225 CFGRSKIZIWYGBY-UHFFFAOYSA-N 551.644 3.345 50 10 KGGE O=C(NN=Cc1ccccc1O)c1ccc(S(=O)(=O)c2ccc(C(=O)NN=Cc3ccccc3O)cc2)cc1 254303825 XOZNINFGLCIMPA-UHFFFAOYSA-N 542.573 3.458 50 10 KGGE COc1ccc(NS(=O)(=O)c2cccc(C(=O)NN=Cc3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c2)cc1 254567034 RIFMGASPOVVXSS-UHFFFAOYSA-N 539.570 3.005 50 10 KGGE Cc1ccccc1OCC(=O)NN=Cc1cc(I)c(O)c(I)c1 254716236 YNIGKIRZBWUJLQ-UHFFFAOYSA-N 536.107 3.439 50 10 KGGE Cc1cc(C)nc(N2C=C(C(C#N)=C(C#N)C#N)[C@H]3C(=O)[C@H]2[C@H]2c4ccccc4C(=O)[C@H]3N2c2nc(C)cc(C)n2)n1 1078381652 PBAFMLUKXNIIOY-JVYGEBFASA-N 553.586 3.452 50 10 KGGE O=C(CCCCC(=O)NN/C=C1/C(=O)N(c2ccccn2)C(=O)c2ccccc21)NN/C=C1\C(=O)N(c2ccccn2)C(=O)c2ccccc21 97980544 UNXWGMZCWLFUFB-KKTFQPMKSA-N 670.686 3.035 50 10 KGGE O=C(CSc1nnnn1-c1ccc(Cl)cc1)NN=Cc1cc(Br)c(O)c(Br)c1O 1084522602 YCLKKAKJLFESBO-UHFFFAOYSA-N 562.631 3.494 50 10 KGGE COc1cc(C=NNC(=O)CN2CCOCC2)cc(Br)c1OCc1ccc(I)cc1 1084563745 ANGQVRCSOGLPHG-UHFFFAOYSA-N 588.240 3.424 50 10 KGGE Cc1ccccc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)Oc2ccc([N+](=O)[O-])cc2F)cc1 1859003073 ABMCPRBVAJGASX-UHFFFAOYSA-N 501.492 3.492 50 10 KGGE COCCOc1ccc(C(=O)NNC(=O)COc2ccc(Br)cc2)cc1Br 14661515 FGOFTPIDIJUFFU-UHFFFAOYSA-N 502.159 3.077 50 10 KGGE COc1ccc(CCNC(=O)C(C#N)=Cc2ccc(CNC(=O)C(=O)Nc3ccc(C)c(C)c3)o2)cc1OC 2297533947 IGIGDWIIVQAWML-UHFFFAOYSA-N 530.581 3.434 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=NNC(=O)c3ccccc3[N+](=O)[O-])[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 263628559 CPYGLZSHOFZGRI-MIDXGQMNSA-N 567.639 3.023 50 10 KGGE C[Si](C)(C)OC[C@@H]1O[C@@H](n2cnc(NC(=O)COc3ccccc3)nc2=O)C[C@H]1O[Si](C)(C)C 1307209391 PDEQMBRLCVSPPJ-WSTZPKSXSA-N 506.708 3.015 50 10 KGGE CC(C)C(=O)N=C1N=CN[C@H]2[C@H]1N=CN2[C@H]1O[C@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]2[C@@H]1O 1565534940 AJICZMCECPOMNS-KNCNJFNZSA-N 581.863 3.280 50 10 KGGE COc1ccc(C(=O)NC(=S)NNC(=O)COc2cc(C)ccc2C(C)C)cc1I 100078855 MFWMDCDBCPHSMQ-UHFFFAOYSA-N 541.411 3.446 50 10 KGGE O=C(N/N=C1/C(=O)N(CCN2C(=O)c3ccccc3C2=O)c2ccccc21)c1cccc(Br)c1 103689146 MPXQEGPLNFBOTJ-SZXQPVLSSA-N 517.339 3.226 50 10 KGGE C=CCn1c(CNc2ccc(I)cc2)nnc1S[C@H](C)C(=O)N/N=C/c1cnn(C)c1 105159148 PDAHFOSVRDXZLE-LOLZCCBGSA-N 550.430 3.045 50 10 KGGE COc1ccc(/C=N\NC(=O)c2cccc(C)c2NS(=O)(=O)c2cccs2)c(O[C@@H](C)C(=O)O)c1 675030940 CGLHAAGROZVFTD-PSHHWHLWSA-N 517.585 3.482 50 10 KGGE O=C(CN1CCOCC1)NN=Cc1cc(Br)c(OCc2cccc([N+](=O)[O-])c2)c(Br)c1 1084341007 QYIPIIJMFPZMMI-UHFFFAOYSA-N 556.211 3.481 50 10 KGGE Cc1c(CNC(=O)OCC2c3ccccc3-c3ccccc32)cc(I)cc1B(O)O 1887504785 AFEFAQPXADXJJK-UHFFFAOYSA-N 513.140 3.318 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCCS(=O)(=O)N1C[C@]2(F)CCC[C@]2(CBr)C1 2176635463 IUXWNUHPCISKED-LEWJYISDSA-N 501.418 3.372 50 10 KGGE O=C(NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(F)cc2)cc1)Oc1ccc([N+](=O)[O-])cc1F 1859003947 YSBKRGDUHGFBGO-UHFFFAOYSA-N 505.455 3.323 50 10 KGGE CCCC[C@@H](NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1ccc(SC#N)cc1 1866655799 NWLDYRGJTGBYBY-FCHUYYIVSA-N 549.696 3.148 50 10 KGGE Cc1ccc(N2C(=O)C(=CNNC(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3C2=O)c(C)c1 2042445261 DYZPGWQYESMXLX-UHFFFAOYSA-N 553.040 3.426 50 10 KGGE NNC(=O)[C@@H]1CC[C@H](COc2c(I)cc(I)cc2I)C1 2181784557 SMSWSKCRCRTNNH-JGVFFNPUSA-N 611.987 3.285 50 10 KGGE O=S(=O)(Nc1cc(I)cc(I)c1)N1CCC(Cl)CC1 2231883360 XWGYUFFWMGFMPV-UHFFFAOYSA-N 526.565 3.256 50 10 KGGE COc1ccc2c(c1)/C(=N/NC(=O)CCCCCNC(=O)c1ccccc1Br)C(=O)N2C 38180285 WSCGQTJPHFGFLV-MEFGMAGPSA-N 501.381 3.245 50 10 KGGE CCOc1cc(C=NNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)ccc1O 1084034099 RDXSUZHFLHKDSP-UHFFFAOYSA-N 524.599 3.091 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CC[C@@H]2CC[C@H](Br)C[C@@H]2C1 2204085768 AEQCUWITIJHJFO-YJXLLHPSSA-N 501.418 3.226 50 10 KGGE COC(=O)c1[nH]c2cc(OC)cc(OC)c2c1C=NNC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C 2328796786 LQTVJLHRRQDURJ-HNNXBMFYSA-N 508.597 3.068 50 10 KGGE C=CCn1c(CNc2cccc3ccccc23)nnc1SCC(=O)N/N=C/c1c(C)nn(CCO)c1C 59914323 TZCIBHMXLLPGPP-RWPZCVJISA-N 518.647 3.277 50 10 KGGE COc1ccc(C(=O)NC(=S)NNC(=O)COc2c(C)cc(Br)cc2Br)cc1 100078572 PTBPHDQQJZSTOH-UHFFFAOYSA-N 531.226 3.243 50 10 KGGE COc1ccc(N2CCN(c3ncnc(NNC(=O)c4ccc(Br)cc4)c3[N+](=O)[O-])CC2)cc1 101471484 YTAIGDJZFNYNSK-UHFFFAOYSA-N 528.367 3.239 50 10 KGGE COc1ccc(N2CCN(c3ncnc(NNC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c3[N+](=O)[O-])CC2)cc1 101471494 TUJBABXJHUXAEQ-UHFFFAOYSA-N 528.913 3.039 50 10 KGGE Cc1c(C(=O)NNC(=O)COc2ccccc2)oc2c1/C(=N/NC(=O)c1cncc(Br)c1)CCC2 101614424 RNOUUQOPAFEMAT-OVVQPSECSA-N 540.374 3.056 50 10 KGGE COC(=O)[C@H](Cc1nc2ccc(Cl)cc2nc1O)/C(=N/NC(=O)c1ccncc1)C(=O)Nc1ccccc1OC 108871257 GGLLQGHUUOXORB-ZOMXOFQVSA-N 562.970 3.149 50 10 KGGE CC1(C)[C@]2(C(=O)NNC(=O)[C@]34CC[C@](C)(C(=O)[C@H]3Br)C4(C)C)CC[C@@]1(C)C(=O)[C@H]2Br 256020064 VBSPRTZZSUWMTI-IIKMRBRWSA-N 546.300 3.452 50 10 KGGE COC(=O)COc1c(I)cc(C=NNC(=O)c2cc3ccccc3o2)cc1OC 1084051121 KHPXVVCOZADQHV-UHFFFAOYSA-N 508.268 3.362 50 10 KGGE CC[C@@H](Br)C(=O)Nc1c(I)nc(C)nc1I 1984093563 OUGVPCOCYRSZBA-RXMQYKEDSA-N 509.911 3.106 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=NNC(=O)c3cc(I)ccc3O)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 2297642486 JSIFUSBSWAZLLJ-LUROOHPNSA-N 664.537 3.425 50 10 KGGE COc1cc(/C=C(\C#N)C(=O)N2CCOCC2)ccc1OC(=O)COc1ccccc1Br 41015016 QMVUSSFWUQRHOH-SFQUDFHCSA-N 501.333 3.208 50 10 KGGE CCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(OC)cc3)c(OC)c2)cc1 48573181 WUTYSOXNRRFMHA-MUFRIFMGSA-N 505.527 3.202 50 10 KGGE COc1ccc(Cl)cc1S(=O)(=O)NNC(=O)Cn1cnc2scc(-c3ccc(C)cc3)c2c1=O 1860770665 QXBQIAOUHHLPRE-UHFFFAOYSA-N 519.004 3.105 50 10 KGGE CN(C)[C@@H]1CN(C(=O)c2ccc(I)c(Br)c2)C[C@@H]1Br 2089917041 YCGAPUHOUOOTBJ-CMPLNLGQSA-N 501.988 3.203 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1[C@H](CBr)C[C@@H]2CCCC[C@@H]21 2240728287 HTQUTEUSYMCAFX-YYJDGNJWSA-N 501.418 3.369 50 10 KGGE CCN(CC)c1ccc(/C=N/NC(=O)c2nonc2C(=O)N/N=C/c2ccc(N(CC)CC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] 103750884 NXUFJMMNAPAPTI-DPCVLPDWSA-N 594.589 3.106 50 10 KGGE COC(=O)SSC[C@@H](NC(=O)COc1cccc(C2(C(F)(F)F)N=N2)c1)C(=O)N[C@H](C(=O)O)C(C)C 196234531 VLWRQHUSMOIPSC-HIFRSBDPSA-N 552.553 3.104 50 10 KGGE CCOC(=O)[C@@H]1CCCN(C(=O)CCC(=O)O[C@@H]2O[C@@H]3O[C@@]4(C)CC[C@@H]5[C@H](C)CC[C@H]([C@@H]2C)[C@@]35OO4)C1 254302559 BAICKPYTNGBMML-WXGGTOTBSA-N 523.623 3.320 50 10 KGGE COc1cc(C=NNC(=O)COc2c(OC)cc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 254593034 IUFVRYAKGZFLOK-UHFFFAOYSA-N 569.439 3.177 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 254700366 BMPJOJGJDMTWFL-UHFFFAOYSA-N 527.515 3.166 50 10 KGGE C=C(CC(C)=O)OO[C@H]1[C@H](CO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](OOC(=C)CC(C)=O)[C@@H]1OOC(=C)CC(C)=O 1082654987 AQUGQFSOLZHRLR-SIEKZDDISA-N 925.843 3.227 50 10 KGGE COc1ccc(N(CC(=O)NN=C(C)c2ccccc2O)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 1083902615 DCVKOWBFTIITHG-UHFFFAOYSA-N 512.544 3.353 50 10 KGGE C[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1COC1)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 2060424471 WLALMUDEQUXEEI-AOMKIAJQSA-N 572.571 3.293 50 10 KGGE O=C(CN1CCOCC1)N/N=C/c1cc(Br)c(OCc2ccc3c(c2)OCO3)c(Br)c1 103864397 ALYOOOWYLYULPI-YSURURNPSA-N 555.223 3.302 50 10 KGGE C[C@@H]1CCc2c(sc3ncn([C@H](C)C(=O)NNC(=O)Cc4ccc(Br)s4)c(=O)c23)C1 1860771317 QEAJZSJYOPNDBS-GHMZBOCLSA-N 509.451 3.358 50 10 KGGE Cc1cc([N+](=O)[O-])cc2c1N(C)C(=O)C2=NNC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 2297220893 MZXWRQAYGIPDMW-UHFFFAOYSA-N 528.481 3.079 50 10 KGGE Cc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(C)c(I)c2)c(Br)c1 100083530 VMXNFSUDLVMQQG-UHFFFAOYSA-N 562.227 3.385 50 10 KGGE COc1ccc(C(=O)NNC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)cc1I 100132784 VNEGIHNDLAQMOW-UHFFFAOYSA-N 583.448 3.282 50 10 KGGE COCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccc(OC)c(I)c1 100203263 JHSLLBGPDFKIMR-UHFFFAOYSA-N 608.252 3.037 50 10 KGGE C/C(=N\OCC(=O)N/N=C1\C(=O)N(CN2CCCC[C@@H]2c2cccnc2)c2ccccc21)[C@H]1OC=CS1 605728744 UCAXXJZWJQPDLQ-FKTWSBSZSA-N 520.615 3.386 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCNS(=O)(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1 2282337597 IFDRDVKFMMGBPD-UHFFFAOYSA-N 518.532 3.170 50 10 KGGE Cc1ccccc1C(=O)NNC(=O)c1ccc(N2C(=O)c3ccc(C(=O)NNC(=O)c4ccccc4C)cc3C2=O)cc1 105602865 QFQBDZVSSRDJRU-UHFFFAOYSA-N 575.581 3.254 50 10 KGGE Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O 169958399 KZKYYGSZDVZKNJ-JJPBMRITSA-N 603.887 3.064 50 10 KGGE CC(C)[C@@H](NC(=O)CCOCCOCCOCCN=[N+]=[N-])C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 888087083 HLBCDJANEWKOSX-PQHLKRTFSA-N 773.801 3.073 50 10 KGGE CCOc1cc(C=NNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)ccc1O 1084435485 MXTLQJCMCNVFJF-UHFFFAOYSA-N 541.626 3.192 50 10 KGGE N#CSc1ccc(NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)C2CCN(C(=O)C(F)(F)F)CC2)cc1 1867288606 VTPWMIQOSPQURG-HXUWFJFHSA-N 520.533 3.432 50 10 KGGE CC[C@@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1cc(B(O)O)ccc1OC 2283958998 GZWOTXAQGYGGDP-WGDIFIGCSA-N 502.376 3.267 50 10 KGGE COc1ccc(C=NNC(=O)c2c(CN3CCCC3)nnn2-c2nonc2N)cc1CSc1nc2ccccc2o1 254828198 GSUJPGLORIMIQA-UHFFFAOYSA-N 574.627 3.034 50 10 KGGE Cc1c(C(=O)NN2CCN(C)CC2)oc2c1C(=NNC(=O)COc1ccc(Cl)cc1Cl)CCC2 1772748516 ARCQOQZPOXJEPV-UHFFFAOYSA-N 508.406 3.023 50 10 KGGE Cc1ccc(OCC(=O)NCCc2ccc(S(=O)(=O)NC(=O)Oc3ccc([N+](=O)[O-])cc3F)cc2)cc1 1859005870 RNANEZDLBUIMAI-UHFFFAOYSA-N 531.518 3.257 50 10 KGGE CCC[C@H](NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccc(SC#N)cc1 1866908610 KFHAIGUPRJWCNR-ZCYQVOJMSA-N 555.726 3.106 50 10 KGGE CC[C@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1ccc(B(O)O)cc1 2283985794 AIOWUOIEKBVOBT-UZTOHYMASA-N 500.404 3.278 50 10 KGGE CC(C)C(=O)NC(=S)NNC(=O)COc1ccc2cc(Br)ccc2c1Br 13983785 LRPXRTRBXYIVRE-UHFFFAOYSA-N 503.216 3.422 50 10 KGGE Cc1ccc(NC(=O)CCC(=O)NNC(=S)NC(=O)CCC(=O)OCCCc2ccccc2)cc1C 13999335 GVGYJQDMVPLEBL-UHFFFAOYSA-N 512.632 3.000 50 10 KGGE O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2 20530578 YGLOEHDKUAFMBH-BRJLIKDPSA-N 503.500 3.209 50 10 KGGE Cc1c(C(=O)NCCN2CCOCC2)oc2c1/C(=N/NC(=O)COc1ccc(Cl)cc1Cl)CCC2 40816260 QAXOBQKIGUYSCJ-MTDXEUNCSA-N 523.417 3.192 50 10 KGGE COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CCNC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)cc1OC 100869912 PZUIZYWABQJSRF-KBVAKVRCSA-N 565.579 3.219 50 10 KGGE CC1=C(C#N)C(=O)N(C[C@@H]2CCCO2)C(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 214324974 SGQWBXJIOIWRKU-ZABXAGCJSA-N 613.696 3.331 50 10 KGGE COc1ccc(C=NNC(=O)CCCSc2nnc(-c3ccc(Br)cc3)n2N)cc1OC 1084110639 QZDACWZCYJBJED-UHFFFAOYSA-N 519.425 3.461 50 10 KGGE Nn1c(SCCCC(=O)N/N=C/c2ccc(Br)cc2)nnc1-c1cccc([N+](=O)[O-])c1 58989606 XYGYNXNZUKPMMF-WSDLNYQXSA-N 504.370 3.352 50 10 KGGE C/C(=N/OCC(=O)N/N=C1/C(=O)N(CN(C)C)c2ccc(Br)cc21)c1ccc(Br)cc1 96022636 HWZYSLQTPXNVKL-LINMQJFDSA-N 551.239 3.338 50 10 KGGE O=C(CSc1nnc(N/N=C/c2cc(Br)cc(Br)c2O)[nH]1)NNC(=O)c1ccc(F)cc1 104461433 WINZZMHRPLOEDD-QPJQQBGISA-N 587.229 3.174 50 10 KGGE CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)cc1 2295523539 DCVKALKZVBZPQA-UHFFFAOYSA-N 501.499 3.311 50 10 KGGE COCCOc1ccc(C(=O)NNC(=O)COc2ccc(C)cc2Br)cc1Br 14661513 IZDHCXFVWHKXEZ-UHFFFAOYSA-N 516.186 3.385 50 10 KGGE COc1cc(C(=O)NNC(=S)NC(=O)c2cc(Br)ccc2OCC(C)C)cc(OC)c1OC 100209222 QFADDFNHLTZIET-UHFFFAOYSA-N 540.436 3.459 50 10 KGGE CCOc1ccccc1N(CC(=O)NN=Cc1cc(OC)c(OC)c(OC)c1)S(=O)(=O)c1ccccc1 1084055633 RZUKIJMUVXKXKD-UHFFFAOYSA-N 527.599 3.457 50 10 KGGE O=C1C[C@H](c2cc(I)cc(I)c2I)C(=O)O1 1951715275 LULHEGOIVFIYCX-ZCFIWIBFSA-N 553.859 3.058 50 10 KGGE COc1ccc(C(=O)NN=C[C@]23CC[C@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@]23O)cc1 2297642602 URYMLBRCBBBXTC-MZCCNREGSA-N 552.668 3.124 50 10 KGGE O=C(NNC(=S)NC(=O)c1ccccc1OCCOc1ccccc1)c1ccc(NC(=O)C2CC2)cc1 14040768 VHHXXOJFDFPNJV-UHFFFAOYSA-N 518.595 3.442 50 10 KGGE CCCOC(=O)c1ccc(OCC(=O)NNC(=O)COc2ccc(Br)cc2Br)cc1 100136499 HMQGTBAOPUYDOY-UHFFFAOYSA-N 544.196 3.384 50 10 KGGE Cc1ccc2c(c1)/C(=N\NC(=O)CC(=O)N/N=C1/C(=O)N(CC(C)C)c3ccc(C)cc31)C(=O)N2CC(C)C 100870083 HLOIVAOXKYRASS-RPZUVYPISA-N 530.629 3.040 50 10 KGGE Nn1c(SCC(=O)NN=Cc2cc(Br)c(O)c(Br)c2)nnc1-c1ccccc1 1084018853 HBOMWEGVQIPGOY-UHFFFAOYSA-N 526.214 3.132 50 10 KGGE CCN(CC)C(=O)CN1C(=O)C(=NNC(=O)CN(Cc2ccccc2)Cc2ccccc2)c2ccccc21 1084421056 MJASAZHCOSDEQD-UHFFFAOYSA-N 511.626 3.424 50 10 KGGE O=S1(=O)C[C@@H](I)[C@H](OCc2ccc(I)c(Br)c2)C1 2325372589 ZHIMIRDVYXTUNP-GHMZBOCLSA-N 556.985 3.171 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCN[C@]1(C(=O)O)[C@@H](NC(=O)OC(C)(C)C)COC1(C)C 2349648605 AFQLIHFGUWJMPE-QKKBWIMNSA-N 509.691 3.008 50 10 KGGE COc1ccc(OCC(=O)NNC(=S)NC(=O)c2cc(Br)ccc2OCC(C)C)cc1 14667325 NNDPOXDCTLNBQW-UHFFFAOYSA-N 510.410 3.207 50 10 KGGE CCOC(=O)/C(C#N)=C\c1ccc(NC(=O)COCC(=O)Nc2ccc(/C=C(/C#N)C(=O)OCC)cc2)cc1 102943000 TYXVWXXUPHRRFO-JZTLMNBPSA-N 530.537 3.221 50 10 KGGE Cc1nn(-c2ccccc2)c(N2CCCCC2)c1C=NNc1nc(S[C@H](C)C(=O)NNC(=O)C(C)C)n[nH]1 1084083932 HAAWHBHOUYJUGK-GOSISDBHSA-N 538.682 3.019 50 10 KGGE COc1ccc(CC(=O)NCc2ccc(S(=O)(=O)NC(=O)Oc3ccc([N+](=O)[O-])cc3F)cc2)cc1 1858956390 SETUMEPHKLXNFJ-UHFFFAOYSA-N 517.491 3.079 50 10 KGGE O=C(CCC(=O)NNC(=O)COc1ccc(Br)cc1Br)NNC(=O)COc1ccc(Br)cc1Br 150421608 CTVBFLHHWHJQPG-UHFFFAOYSA-N 730.002 3.269 50 10 KGGE COC(=O)[C@H](Br)CNc1cc(I)cc(I)c1 690367921 QJOJWSRPQVDVFO-SECBINFHSA-N 509.907 3.244 50 10 KGGE CN(C)[C@@H]1CN(C(=O)c2ccc(Br)cc2I)C[C@@H]1Br 2142279451 QKDBAORKQWKTSZ-CMPLNLGQSA-N 501.988 3.203 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=NNC(=O)c3cc(I)ccc3O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 2297642488 JSIFUSBSWAZLLJ-WGOVGHMOSA-N 664.537 3.425 50 10 KGGE Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NN=C[C@]34CC[C@H](O)C[C@]3(O)CC[C@@H]3[C@@H]4CC[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@@]34O)C2)cc1 2297642504 KLYYCWJVKBHYCS-GYJYMVGTSA-N 683.868 3.211 50 10 KGGE CCOc1ccc(C=CC(=O)NNC(=O)[C@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](C)C4)cc1OC 2325886262 ZLBPQXXZDMURFY-HOTGVXAUSA-N 510.616 3.412 50 10 KGGE COc1ccc(OCC(=O)NNC(=O)COc2c(C)cc(Br)cc2Br)cc1 13978130 XUXWHDZWTHUJPQ-UHFFFAOYSA-N 502.159 3.134 50 10 KGGE O=C(CCCC(=O)NN=Cc1cc2c(cc1Br)OCO2)NN=Cc1cc2c(cc1Br)OCO2 252590674 AUIFTLRPTAEPGR-UHFFFAOYSA-N 582.205 3.440 50 10 KGGE CCOc1cc(C=NNC(=O)/C(=C/c2ccc3c(c2)OCO3)NC(=O)c2ccccc2)cc([N+](=O)[O-])c1O 254480323 XMPFCXQWBKLXHK-SGRRROJRSA-N 518.482 3.349 50 10 KGGE Nc1nonc1-n1nnc(C(=O)NN=Cc2ccc(OCc3ccccc3F)cc2)c1CNc1ccccc1 254790206 ADMSEDYKQLJXBJ-UHFFFAOYSA-N 527.520 3.327 50 10 KGGE O[C@H]1[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@H](OCSSCO[C@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](O)[C@H]2OC=S)[C@@H]1OC=S 725399492 KRVMSGUVFDGSER-NUPNLJCVSA-N 714.858 3.401 50 10 KGGE O=S(=O)(NCCCN(Cc1ccccc1)Cc1ccccc1)c1c(Cl)cc(B(O)O)cc1Cl 2267618091 UTPFDQXYGJTYMB-UHFFFAOYSA-N 507.248 3.044 50 10 KGGE COc1ccc(C2=C(C#N)C(=O)N([C@@H]3CCS(=O)(=O)C3)C(=O)C2=Cc2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 2314646842 QXAGQOADQHFCCL-GDLZYMKVSA-N 739.832 3.485 50 10 KGGE COc1nccnc1NS(=O)(=O)c1ccc(N/C=C2\C(=O)N(CCc3ccccc3)C(=O)C(C#N)=C2C)cc1 101144713 LNVNYIBYJWWCHU-QJOMJCCJSA-N 544.593 3.033 50 10 KGGE O=C(NN=Cc1cc(Br)cc(C=NNC(=O)c2ccc([N+](=O)[O-])cc2)c1O)c1ccc([N+](=O)[O-])cc1 252623275 ONRXXGSQNPLSGD-UHFFFAOYSA-N 555.301 3.499 50 10 KGGE Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)NN=Cc3ccc(N4CCOCC4)s3)cc2)cc1 254488788 MLLGXLVZLKNOST-UHFFFAOYSA-N 512.657 3.478 50 10 KGGE CN1CCN(C(=O)c2cc(I)ccc2Br)[C@@H](CBr)C1 699476139 COCZRNXBPXGEEL-JTQLQIEISA-N 501.988 3.205 50 10 KGGE CCOc1cc(/C=N/NC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1 100869782 XRKANLRSQXSJAX-MHDJOFBISA-N 625.631 3.236 50 10 KGGE O=C(NNc1ncnc(Nc2ccc(I)cc2)c1[N+](=O)[O-])c1ccccc1[N+](=O)[O-] 101490028 SMQPEIQBPKFZBM-UHFFFAOYSA-N 521.231 3.398 50 10 KGGE C/C(=N/NC(=O)c1ccccc1NS(=O)(=O)c1cccs1)c1ccc(S(=O)(=O)N2CCCC2)cc1 102977846 SVOFTBSRRJERGF-ULJHMMPZSA-N 532.669 3.487 50 10 KGGE COc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2ccc(N(C)C)cc2)Cc2ccccc2)cc1OC 1084110586 TXJVZQWNCQEWDP-UHFFFAOYSA-N 510.616 3.111 50 10 KGGE O=C(CN(CCCO)CCCO)NN=Cc1nc(-c2ccccc2Cl)c2cc(Br)ccc2n1 1772742856 ZADRYPWPOGRCCW-UHFFFAOYSA-N 534.842 3.230 50 10 KGGE CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(OC)cc1B(O)O 2283970351 TXMIEELKBNNJAI-QLXKLKPCSA-N 502.376 3.267 50 10 KGGE COc1ccccc1OCC(=O)NNC(=O)COc1c(C)cc(Br)cc1Br 12484288 RQHJYMHYHPJBJQ-UHFFFAOYSA-N 502.159 3.134 50 10 KGGE O=C(COc1ccccc1-c1ccccc1)NNC(=S)NC(=O)CCC(=O)OCCc1ccccc1 14011387 NEHMBSFDGQZYDX-UHFFFAOYSA-N 505.596 3.320 50 10 KGGE O=C(CNC(=O)c1cccc(Br)c1)N/N=C1/C(=O)N(CCc2ccccc2)c2ccccc21 100057234 RYLQIDVJLYDSAD-BYNJWEBRSA-N 505.372 3.289 50 10 KGGE O=C(COc1ccccc1I)N/N=C/c1cc(Br)c(N2CCOCC2)o1 103874071 PLBUDUYLABZRDC-KEBDBYFISA-N 534.148 3.012 50 10 KGGE C=CCn1c(CNc2cccc3ccccc23)nnc1SCC(=O)NN/C=C1/C=C([N+](=O)[O-])C=C(OC)C1=O 137965219 RMYSNJHBULWIGK-JXAWBTAJSA-N 547.597 3.100 50 10 KGGE COc1cc(C=NNC(=O)CCCSc2nnc(-c3ccccc3Br)n2N)ccc1O 1084408095 QHIWGMYJMFUWCP-UHFFFAOYSA-N 505.398 3.158 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@H](Br)C[C@@H]2CCCC[C@@H]21 2279528841 KAGPSKFGYFMJIS-POXQLVPFSA-N 501.418 3.369 50 10 KGGE COc1ccc(NC(=O)[C@@H](CC(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)c(B(O)O)c1 2285026459 OTDORCLQOYPYNT-AREMUKBSSA-N 502.376 3.267 50 10 KGGE CCn1cc(C(=O)N/N=C/c2cc(Br)ccc2O)c(=O)c2cc(F)c(N3CCOCC3)cc21 20215224 AEYKMNGOWRZAHH-RPPGKUMJSA-N 517.355 3.229 50 10 KGGE CCOCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2Br)cc1 100233453 PHNXFNRDPFHMBA-UHFFFAOYSA-N 575.279 3.341 50 10 KGGE O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)NNC(=O)COc1ccc(Br)cc1Br 100279583 WOKDSEBDADUJGZ-QPJJXVBHSA-N 558.208 3.234 50 10 KGGE COc1c(I)cc(I)cc1C=NNC(=O)[C@H]1COc2ccccc2O1 252623554 OTYNFHYRIGXZES-OAHLLOKOSA-N 564.117 3.195 50 10 KGGE COc1ccc(C(=O)NN=C[C@]23CC[C@@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@H](C4=CC(=O)OC4)CC[C@@]23O)cc1 254832907 URYMLBRCBBBXTC-ZQNNJLAUSA-N 552.668 3.124 50 10 KGGE BrCCc1cn(-c2cc(I)cc(I)c2)nn1 690365966 XGILDOVYRCQXNL-UHFFFAOYSA-N 503.907 3.414 50 10 KGGE CCOc1ccccc1C=NNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(C)=O)cc1 1084161543 ZUWICKPEEOLEBZ-UHFFFAOYSA-N 508.600 3.385 50 10 KGGE CC(C)(C)OC(=O)NNc1ccc(C(=O)NCCOCCOCCNC(=O)O[C@@H]2CC=CCCCC2)cn1 2049382491 VJMKVWJEZHDLRO-OAQYLSRUSA-N 535.642 3.311 50 10 KGGE CC[C@@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)c1ccc(B(O)O)cc1 2283970238 LPPWOEJPOZQFAL-VXLXPWSCSA-N 500.404 3.497 50 10 KGGE C[C@@H]1CN(S(=O)(=O)CCCCCCN2C(=O)c3ccccc3C2=O)C[C@H](CCBr)O1 2364217019 SSCHMVVMSOLTPN-SJORKVTESA-N 501.443 3.047 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCN[C@]1(C(=O)O)CN(C(=O)OC(C)(C)C)[C@@]2(CCOC2)C1 2378002974 OYOCUIFDVCBWLH-VXKWHMMOSA-N 521.702 3.105 50 10 KGGE O=C(NNc1ncnc(N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-])c1ccc(Cl)c([N+](=O)[O-])c1 40611591 RMKQBXKBFKMQRI-UHFFFAOYSA-N 512.914 3.026 50 10 KGGE Cc1ccc(OCC(=O)NC(=S)NNC(=O)CCC(=O)Nc2ccccc2Cl)c(Br)c1 100080476 KMXSAXKFVYASLH-UHFFFAOYSA-N 527.828 3.231 50 10 KGGE COCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc3ccccc3c2Br)cc1 100197078 IMKAKMGBNZOMMV-UHFFFAOYSA-N 532.416 3.342 50 10 KGGE Cc1ccccc1C(=O)N/N=C/[C@]12CC[C@@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O 253530945 JTBXPVNOEVMCSX-YRPQXPAVSA-N 536.669 3.424 50 10 KGGE biogenic COc1cc(/C=N/NC(=O)CCCNC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1ccccc1 33959116 DBJWZUVWQZPFOL-OGLMXYFKSA-N 504.499 3.483 50 10 KGGE CC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)COc2c(C)cc(Br)cc2Br)cc1 100081426 XCAGRINAVZIJLT-UHFFFAOYSA-N 558.252 3.193 50 10 KGGE COc1cc(/C=C(/C#N)C(=O)NCc2ccccc2)ccc1OC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 206400513 VTIYMSIVKLUFIO-ZHZULCJRSA-N 554.515 3.418 50 10 KGGE O=C(c1cc(Br)ccc1I)N1C[C@H](Br)[C@@H]2COC[C@@H]21 2102179307 AWGTXKADOFPCQX-NHCYSSNCSA-N 500.956 3.288 50 10 KGGE C[C@H](OC(=O)CN1C(=O)[C@H]2[C@@H]3C[C@H]([C@@H](Br)[C@H]3Br)[C@@H]2C1=O)C(=O)c1cccc(Cl)c1 102531219 ZJSPIIMPGSCDAA-NNZSUNDYSA-N 547.627 3.232 50 10 KGGE O=C(COc1ccc(C=NNC(=O)CN(c2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccccc2)cc1)NCc1ccco1 254872319 SDCUAFVXZSECGZ-UHFFFAOYSA-N 591.602 3.229 50 10 KGGE CCN(CC)c1c(C=NNc2nc(S[C@@H](C)C(=O)NNC(=O)C3CCC3)n[nH]2)c(C)nn1-c1ccccc1 1084077657 RSWDWEROJBJQPS-KRWDZBQOSA-N 538.682 3.019 50 10 KGGE CCOC(=O)C(C#N)=Cc1ccc(NC(=O)COCC(=O)Nc2ccc(C=C(C#N)C(=O)OCC)cc2)cc1 2053622889 TYXVWXXUPHRRFO-UHFFFAOYSA-N 530.537 3.221 50 10 KGGE Cc1cc(B(O)O)sc1CNC(=O)[C@@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21 2269558435 LBBYKOWHDUARSJ-HSZRJFAPSA-N 506.433 3.306 50 10 KGGE CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)[C@@H](C)c1nscc1B(O)O 2283966641 WGVGHUUUQQBACD-UAVUOLJFSA-N 521.448 3.296 50 10 KGGE CCCCCN1C(=O)/C(=N\NC(=O)CNC(=O)c2ccccc2Br)c2cc(OC)ccc21 38180377 WPEVHLHZIPRZJO-MEFGMAGPSA-N 501.381 3.245 50 10 KGGE O=C(Cn1nnc(-c2ccccc2)n1)NN=Cc1cc([N+](=O)[O-])c(N2CCCCC2)cc1N1CCCCC1 254452540 SGHHJOGHKWUYJS-UHFFFAOYSA-N 517.594 3.379 50 10 KGGE Cc1ccc(N(CC(=O)NN=Cc2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 254518006 QEPDHHCJRZLVCU-AREMUKBSSA-N 582.654 3.154 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=NNC(=O)c3[nH]cnc3C(=O)Nc3ccccc3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 254612867 ZOZQNWWRCFJXPR-VUVYALMOSA-N 631.730 3.091 50 10 KGGE CCOc1cc([N+](=O)[O-])cc(C=NNC(=O)/C(=C/c2ccc3c(c2)OCO3)NC(=O)c2ccccc2)c1O 254627923 CXJIFGPEONXVEY-RNGAXEBCSA-N 518.482 3.349 50 10 KGGE C[C@@H]1CCc2c(sc3nnn(CC(=O)NN=C4C(=O)N(Cc5ccccc5)c5ccccc54)c(=O)c23)C1 1772760234 CSRYBVOKAQSPNL-MRXNPFEDSA-N 512.595 3.045 50 10 KGGE COc1cc(/C=N/NC(=O)CCC(=O)Nc2ccc(I)cc2C)cc(OC)c1OC 1960478 ZURLFSLTKPATTI-FSJBWODESA-N 525.343 3.494 50 10 KGGE CCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccc(NC(=O)C2CC2)cc1 14655744 ISUABPGEDICBCV-UHFFFAOYSA-N 505.394 3.146 50 10 KGGE CCN1C(=O)C(C#N)=C(C)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N(C)C)cc2)C1=O 214208536 FQGOEHKOUMSOEJ-HAHDFKILSA-N 515.595 3.402 50 10 KGGE O=C(NN=Cc1cc(Br)c(N2CCOCC2)o1)c1cccc(I)c1 1083863525 HGHZRQZFEMUONV-UHFFFAOYSA-N 504.122 3.247 50 10 KGGE Cc1ccc(NC(=O)CN2C(=O)/C(=N\NC(=O)C(=O)Nc3ccc(Br)cc3)c3ccccc32)cc1 1920720 HAFLJDAAMVVYME-IADYIPOJSA-N 534.370 3.202 50 10 KGGE COC(=O)c1cccc(C(=O)NNC(=O)COc2c(C)cc(Br)cc2Br)c1 10292788 KAUNPRNXAYYAKM-UHFFFAOYSA-N 500.143 3.147 50 10 KGGE O=C(N/N=C1/C(=O)N(CCN2C(=O)c3ccccc3C2=O)c2ccccc21)c1ccc(Br)cc1 103689143 JKWIRHLMXNGNIZ-SZXQPVLSSA-N 517.339 3.226 50 10 KGGE COc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(Cl)cc2Cl)cc1Br 12570383 TZVABRPEYNAURD-UHFFFAOYSA-N 507.193 3.479 50 10 KGGE COc1ccc(C(=O)NC(=S)NNC(=O)CCC(=O)Nc2ccccc2Cl)cc1Br 12570469 PQFSCXPUZLAORZ-UHFFFAOYSA-N 513.801 3.166 50 10 KGGE COCCn1c(C)cc2c(c1=O)[C@@]1(C(=O)N(Cc3cccc(Cl)c3)c3ccccc31)C(C#N)=C(N)O2 39918739 FAVZKTSYQLURMJ-MHZLTWQESA-N 502.958 3.376 50 10 KGGE O=C(NN=C1C(=O)N(CCN2C(=O)c3ccccc3C2=O)c2ccccc21)c1cc(F)c(F)cc1Cl 1084312152 BENFCCKESKHUCB-UHFFFAOYSA-N 508.868 3.395 50 10 KGGE CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(Cl)c(B(O)O)n1 2268645970 WXLYSQZVAVTCPG-WNSKOXEYSA-N 507.783 3.307 50 10 KGGE COCCNC(=O)C(C#N)=Cc1ccc(OC(=O)COc2ccc(C)cc2Br)c(OC)c1 2314737456 MPALZCWMISHNTH-UHFFFAOYSA-N 503.349 3.420 50 10 KGGE Cc1ccc(S(=O)(=O)/N=C(\CCl)N2CCN(/C(CCl)=N/S(=O)(=O)c3ccc(C)cc3)CC2)cc1 104844675 VZVACSRXINTBNO-CDTUYSNOSA-N 545.514 3.273 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/NC(=O)c3[nH]cnc3C(=O)Nc3ccccc3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 118920648 ZOZQNWWRCFJXPR-PPRWNPGZSA-N 631.730 3.091 50 10 KGGE biogenic C=CCNC(=O)C(=O)NN=Cc1ccc(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)o1 1084075100 JGPZQQCKHKBRSK-UHFFFAOYSA-N 529.018 3.385 50 10 KGGE O=C(c1ccc(I)c(Br)c1)N1C[C@H](Br)[C@H]2COC[C@@H]21 2102190361 RTJUPKMZFWKAJP-QRTLGDNMSA-N 500.956 3.288 50 10 KGGE O=C(N/N=C/c1cccc2ccccc12)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 105584683 NEVBPXQCEJXJJQ-JMZGHDDKSA-N 562.673 3.054 50 10 KGGE CCn1c(SCC(=O)NN=Cc2cc(OC)c(OC)c(OC)c2)nnc1-c1ccc(OC)c(OC)c1 254607978 RYEKKWOVZQTKDT-UHFFFAOYSA-N 515.592 3.250 50 10 KGGE O=C(c1ccc(I)c(Br)c1)N1CCN2C[C@@H](Br)C[C@@H]2C1 721606905 BCIBKPSHYXOHQM-WDEREUQCSA-N 513.999 3.347 50 10 KGGE O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)NN=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1084446493 IHLLJQRMJZRFOW-UHFFFAOYSA-N 504.488 3.388 50 10 KGGE C=CCn1c(CNc2ccc(Cl)cc2)nnc1S[C@H](C)C(=O)NN=Cc1cnn(CCOC)c1 1084624494 RKYWJINADBTBNP-MRXNPFEDSA-N 503.032 3.203 50 10 KGGE CC(=O)Oc1ccc(C[C@H](NC(=O)CC[C@H]2CCS(=O)(=O)C2)C(=O)Nc2ccc(SC#N)cc2)cc1 1866929389 OXRXZMOBWDZIGK-CVDCTZTESA-N 529.640 3.066 50 10 KGGE Cc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(Br)c1 13976718 LTLAJMHTUSLKIK-UHFFFAOYSA-N 501.746 3.034 50 10 KGGE CCOc1ccc(N([C@@H](C)C(=O)NN=Cc2ccc(OCC(=O)Nc3ccccc3OC)cc2)S(C)(=O)=O)cc1 252590128 APGKUWDWKWHFTB-FQEVSTJZSA-N 568.652 3.416 50 10 KGGE COc1cc(C=NNC(=O)/C(=C/c2ccc3c(c2)OCO3)NC(=O)c2ccccc2)cc(OC)c1OC 252642749 ZPJDEIACKFNQCX-QDAQZOQBSA-N 503.511 3.362 50 10 KGGE CCOc1cc(C=NNC(=O)c2c(C)nnn2-c2nonc2N)ccc1OCc1cccc2ccccc12 254509019 HJYRMRIHGFBBGZ-UHFFFAOYSA-N 512.530 3.436 50 10 KGGE Cc1ccc(S(=O)(=O)O[C@H](CCl)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1 309819232 OYWHRUKJDDCBEY-PVIWCNJMSA-N 547.047 3.267 50 10 KGGE Cc1occc1C(=O)NN=C[C@]12CC[C@@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O 254301539 RTMPFFLJATUAAV-PIJAGTIWSA-N 526.630 3.017 50 10 KGGE COc1ccc(C=NNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 1084103811 BUXKOLMUQGYIAC-UHFFFAOYSA-N 508.600 3.037 50 10 KGGE CCOc1cc(C=NNC(=O)CN2CCOCC2)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 1084304070 KSCCNQUHBRPKIT-UHFFFAOYSA-N 552.338 3.239 50 10 KGGE O=S(=O)(Nc1cc(I)cc(I)c1)N1CCC(Br)CC1 2105903292 YRJRXESEFJMRFQ-UHFFFAOYSA-N 571.016 3.412 50 10 KGGE CN(C1(CBr)CCSCC1)S(=O)(=O)CCCCCN1C(=O)c2ccccc2C1=O 2114718572 HQXLGHZTOIIGMR-UHFFFAOYSA-N 503.484 3.375 50 10 KGGE CCCOc1ccc(/C(C)=N\NC(=O)c2nnn(-c3nonc3N)c2CSc2ccccc2)cc1OC 20058236 FWRJFQJTCNCLGE-YSMPRRRNSA-N 522.591 3.476 50 10 KGGE CCCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 100314045 SGRCKPUKGVALFR-KRWDZBQOSA-N 547.475 3.312 50 10 KGGE O=C(NN=Cc1cc(I)c(O)c(I)c1)c1ccc([N+](=O)[O-])cc1 1084591888 LUMQHMKRKJSMCF-UHFFFAOYSA-N 537.051 3.274 50 10 KGGE CCOc1cc(C=NNC(=O)C(=Cc2ccc3c(c2)OCO3)NC(=O)c2ccccc2)cc([N+](=O)[O-])c1O 2293656535 XMPFCXQWBKLXHK-UHFFFAOYSA-N 518.482 3.349 50 10 KGGE Cc1cc(Br)cc(Br)c1OCC(=O)NC(=S)NNC(=O)CCC(=O)NCc1ccccc1 100081508 PJYOIQVXWNTFBF-UHFFFAOYSA-N 586.306 3.017 50 10 KGGE COc1cc(C=c2sc3n(c2=O)C(N)=C(C#N)[C@@H](c2cc(Br)c(OC)c(OC)c2)C=3C#N)cc(Br)c1OC 252675478 UCYIUXFBHREHCA-OAQYLSRUSA-N 660.344 3.421 50 10 KGGE COc1ccc(OC)c(C=NNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)c1 1084482563 AUDSOKNYNKRFDJ-UHFFFAOYSA-N 524.599 3.003 50 10 KGGE COc1ccc(NC(=O)[C@@H](CC(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)c(B(O)O)c1 2285031358 OTDORCLQOYPYNT-AREMUKBSSA-N 502.376 3.267 50 10 KGGE COc1cc(OC)c([N+](=O)[O-])cc1C=NNC(=O)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1 2296735466 VRDTXUWGJPYZPR-UHFFFAOYSA-N 518.482 3.262 50 10 KGGE COCCOc1ccc(C(=O)NNC(=O)COc2c(C)cc(Br)cc2Br)cc1 14656299 QNBYRVMBCOYBLE-UHFFFAOYSA-N 516.186 3.385 50 10 KGGE COCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1 40969077 UYHKBZLIUUXKRZ-RVDMUPIBSA-N 519.348 3.364 50 10 KGGE O=C(CN1CCOCC1)N/N=C/c1cc(Cl)c(OCc2ccc3c(c2)OCO3)c(Br)c1 59246565 GBQRFZDOJNIAEC-YSURURNPSA-N 510.772 3.193 50 10 KGGE COc1ccc(C(=O)NN=C2C(=O)N(CN3CCCCC3)c3ccc(Br)cc32)cc1OC 254443583 HRYIGXQJDRSYNB-UHFFFAOYSA-N 501.381 3.390 50 10 KGGE O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NN=Cc1ccc(OC2CSC2)cc1 254448272 HYGRERHSMXLYAO-UHFFFAOYSA-N 526.596 3.435 50 10 KGGE C/C(=N\OCC(=O)N/N=C1\C(=O)N(CN2CCCC[C@H]2c2cccnc2)c2ccccc21)[C@@H]1OC=CS1 605728745 UCAXXJZWJQPDLQ-IOANOMQGSA-N 520.615 3.386 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2cccc(OC)c2OC)S(=O)(=O)c2ccc(C)cc2)cc1OC 1084640583 SFLKITIVAOVFNV-UHFFFAOYSA-N 527.599 3.375 50 10 KGGE CCOC(=O)[C@@H]1CCCN(c2nc3c(C)cccn3c(=O)c2C=C(C#N)S(=O)(=O)c2ccc(C)cc2)C1 2296546427 YAQVERBIMMRPTL-HXUWFJFHSA-N 520.611 3.429 50 10 KGGE COc1ccc(N2CCN(c3ncnc(NNC(=O)COc4ccc(Cl)cc4Cl)c3N)CC2)cc1 40727859 RPNUUZJZOKEAGB-UHFFFAOYSA-N 518.405 3.223 50 10 KGGE COc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2Cl)cc1I 100088167 QDXUFWRJIHNPBV-UHFFFAOYSA-N 598.644 3.430 50 10 KGGE NNC(=O)c1nc(COc2c(I)cc(Cl)cc2I)cs1 312659850 VMDZLSMFFLOCJX-UHFFFAOYSA-N 535.532 3.188 50 10 KGGE COC(=O)[C@@H](Br)CNc1cc(I)cc(I)c1 690367923 QJOJWSRPQVDVFO-VIFPVBQESA-N 509.907 3.244 50 10 KGGE COc1ccc(C=NNC(=O)CCCSc2nnc(-c3ccc(Br)cc3)n2N)c(OC)c1 1084047149 APJGZHIFTWOGPY-UHFFFAOYSA-N 519.425 3.461 50 10 KGGE CN(C)C[C@H](Br)CN(C)C(=O)c1ccc(Br)cc1I 2142291583 MUEGJJUHHLJDBN-JTQLQIEISA-N 504.004 3.451 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CC[C@@H]2CC[C@@H](Br)C[C@@H]2C1 2204085766 AEQCUWITIJHJFO-IWLLQYOYSA-N 501.418 3.226 50 10 KGGE N#CC(=Cc1c(N2CCN(Cc3ccccc3)CC2)nc2ccccn2c1=O)S(=O)(=O)c1ccccc1 2296732275 PDIMBFHYZAKLSB-UHFFFAOYSA-N 511.607 3.355 50 10 KGGE COCCCNC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1 2314476266 LSTSXJJVAABXLU-VXKWHMMOSA-N 563.680 3.397 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCCCS(=O)(=O)N1CCSC[C@H]1CCBr 2338834647 ZTTISEGAFXVJFY-MRXNPFEDSA-N 503.484 3.375 50 10 KGGE COc1cc(C=c2sc3n(c2=O)C(N)=C(C#N)[C@H](c2cc(Br)c(OC)c(OC)c2)C=3C#N)cc(Br)c1OC 252675477 UCYIUXFBHREHCA-NRFANRHFSA-N 660.344 3.421 50 10 KGGE COc1ccc(C=NNC(=O)C2=NO[C@@H](c3c(Br)c4c(c(OC)c3OC)OCO4)[C@@H]2C)c(OC)c1 254514538 UVCBPJWGSCJZPC-ADLMAVQZSA-N 550.362 3.426 50 10 KGGE CC(C)(C)OC(=O)COc1ccc(C=NNC(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)cc1 1084493064 PSCXJMPXRFUXME-UHFFFAOYSA-N 511.600 3.477 50 10 KGGE COc1ccc2c(c1)/C(=N\NC(=O)CCNC(=O)c1ccccc1Br)C(=O)N2CC(C)C 33959393 FIWNMOSLSHPTPV-SZXQPVLSSA-N 501.381 3.101 50 10 KGGE Cc1c(C(=O)NN2CCN(C)CC2)oc2c1/C(=N/NC(=O)COc1ccc(Cl)cc1Cl)CCC2 40816268 ARCQOQZPOXJEPV-YZSQISJMSA-N 508.406 3.023 50 10 KGGE COc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2cc(OC)c(OC)c(OC)c2)Cc2ccccc2)cc1OC 254381696 UIYBGOKNPIWOLL-UHFFFAOYSA-N 557.625 3.071 50 10 KGGE COC(=O)[C@@]1(C)Nc2c(O)cc3c(c2C1=O)[C@H](CCl)CN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1 85662309 BOGFADYROAVVTF-RYZVSIALSA-N 543.960 3.422 50 10 KGGE Cc1cc(C=NNC(=O)C(O)(c2ccccc2)c2ccccc2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 1082936823 XUGKJQFVAFVQST-UHFFFAOYSA-N 502.596 3.128 50 10 KGGE O=C(NN=Cc1ccccn1)c1ccc(O[C@@H]2OCCO[C@H]2Oc2ccc(C(=O)NN=Cc3ccccn3)cc2)cc1 2069682280 PFJFRIKSJKZKOK-KYJUHHDHSA-N 566.574 3.161 50 10 KGGE O=C(CNC(=O)c1ccccc1Br)NN=Cc1cc(Br)c(Br)o1 2297322480 DARGJORMGKULOV-UHFFFAOYSA-N 507.964 3.447 50 10 KGGE O=C(NNc1ncnc(NNC(=O)c2ccccc2[N+](=O)[O-])c1[N+](=O)[O-])c1ccc(Cl)cc1Cl 40658035 QMSXORVBZBFTPX-UHFFFAOYSA-N 507.250 3.114 50 10 KGGE Cc1ccc(OCC(=O)NNC(=S)NC(=O)CCC(=O)OCCCc2ccccc2)c(Br)c1 100113029 SCBYXSJAJXPDFK-UHFFFAOYSA-N 536.448 3.114 50 10 KGGE O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCCCC(=O)NCCSSc1ccccn1 214946108 YWYMMZYEJYTUKU-SPEDKVCISA-N 525.766 3.341 50 10 KGGE COc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)c2ccc(C)cc2)cc1OC 1084529909 QATOZPUGAZBHDK-SANMLTNESA-N 624.716 3.032 50 10 KGGE CCOCCOCCOCCO[C@]1(CI)CCCN(C(=O)OC(C)(C)C)C1 2239610897 ICNNIHGPORYZTI-IBGZPJMESA-N 501.402 3.277 50 10 KGGE COc1cc(C(=O)NNC(=S)NC(=O)c2cccc(OCCc3ccccc3)c2)cc(OC)c1OC 10334182 BJXWUBABDIPYPP-UHFFFAOYSA-N 509.584 3.283 50 10 KGGE C=CCn1c(CNc2ccc(I)cc2)nnc1S[C@@H](C)C(=O)N/N=C/c1c(C)nn(CCO)c1C 253565314 HOYUBRWUMPVNEC-ROCQKPIASA-N 608.510 3.117 50 10 KGGE O=C(N/N=C/c1cccc2ccccc12)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 253570119 NEVBPXQCEJXJJQ-GMDQVSJLSA-N 562.673 3.054 50 10 KGGE O=C(NN=C(c1ccccc1)[C@@H](O)c1ccccc1)C(=O)NN=C(c1ccccc1)[C@H](O)c1ccccc1 1084445625 XNVGDBHZVAAMLO-HNRBIFIRSA-N 506.562 3.495 50 10 KGGE Cc1cccc(OCC(=O)NCCc2ccc(S(=O)(=O)NC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)c1C 1859005787 NEMMICNDAASRNI-UHFFFAOYSA-N 527.555 3.427 50 10 KGGE CC(=NNc1nc(SCC(=O)NNC(=O)c2ccc(F)cc2)n[nH]1)c1ccc(Br)cc1 1084070181 LSZIFGIVYLFCOZ-UHFFFAOYSA-N 506.361 3.096 50 10 KGGE Cc1occc1C(=O)NN=C[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O 2297642579 RTMPFFLJATUAAV-PAZMFZSESA-N 526.630 3.017 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCN[C@](C)(C[C@@H]1COCCN1C(=O)OC(C)(C)C)C(=O)O 2377667202 GKVPBXSYMGBBIV-OPAMFIHVSA-N 523.718 3.351 50 10 KGGE O=C(CCC(=O)Nc1ccc(Cl)cc1Cl)NNC(=S)NC(=O)CCC(=O)OCCc1ccccc1 100126238 AKQNAHQEMJWKMH-UHFFFAOYSA-N 539.441 3.300 50 10 KGGE C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3/C=C(\C#N)C(=O)N[C@@H]3CCS(=O)(=O)C3)c2)C1 110558782 JCZCLOGTNJZXAR-MTHNURFCSA-N 607.758 3.416 50 10 KGGE COc1ccc(Br)c(C=NNC(=O)CC(=O)NN=Cc2cc(OC)ccc2Br)c1 1565517813 CEENSRPILGJNPG-UHFFFAOYSA-N 526.185 3.219 50 10 KGGE CC[C@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1ccc(C)c(B(O)O)c1 2296180857 SGZUUADWSPITSG-XRHLQHRESA-N 500.404 3.244 50 10 KGGE CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(C)=O 5614695 SPTPIOQJNAVKCR-DNQXCXABSA-N 522.473 3.308 50 10 KGGE COc1cc(C(=O)NNC(=S)NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc(OC)c1OC 12570106 ZQOPFMCHQRZLOS-SNVBAGLBSA-N 502.376 3.122 50 10 KGGE CCOc1ccc(NC(=O)CCC(=O)NNC(=S)NC(=O)COc2ccc(C(C)(C)C)cc2)cc1 13976434 VHPJWYOAOIZQPE-UHFFFAOYSA-N 500.621 3.202 50 10 KGGE Cc1ccc(-n2c(SCC(=O)NN=Cc3ccccc3OCC(=O)O)nc3ccccc3c2=O)cc1 254875046 WGIFMLLAMXWOEP-UHFFFAOYSA-N 502.552 3.400 50 10 KGGE Cc1cc(C=NNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c(C)n1-c1ccccc1F 1083943301 KXHQLGZKZKWJIJ-GDLZYMKVSA-N 623.732 3.447 50 10 KGGE COc1cc(C=NNC(=O)CNC(=O)c2ccccc2Cl)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1 1772720051 FHHLENXREHKZNO-UHFFFAOYSA-N 555.971 3.474 50 10 KGGE CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)[C@@H](C)c1nscc1B(O)O 2285030496 KHSQMSCGFRXWEM-BXKMTCNYSA-N 521.448 3.296 50 10 KGGE COc1ccccc1OCC(=O)N/N=C/c1cc(Br)cc(Br)c1OCC(=O)O 3081415 MECCLBSCELSPJY-ODCIPOBUSA-N 516.142 3.213 50 10 KGGE Cc1cc(OCC(=O)NC(=S)NNC(=O)CCC(=O)Nc2ccccc2Cl)ccc1Br 100081915 DCETVNJJDRTVHA-UHFFFAOYSA-N 527.828 3.231 50 10 KGGE COc1cc([N+](=O)[O-])cc(C=NNC(=O)/C(=C/c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)c1O 254438853 GFEQAUNMUNTVCT-JAKLLLAISA-N 503.515 3.296 50 10 KGGE COCc1c(Br)c(C)n(CC(=O)NN=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)c(=O)c1C#N 254478464 HDGXOXAYGBVBTO-UHFFFAOYSA-N 528.319 3.256 50 10 KGGE C=CCc1cc(C=NNC(=O)c2ccc(I)c(OC)c2)cc(OC)c1OCC(=O)O 1083895584 JLKCXNOPDZQSOP-UHFFFAOYSA-N 524.311 3.264 50 10 KGGE CCc1cccc2c(/C=C(/C#N)C(=O)NCc3ccc4c(c3)OCO4)cn(CC(=O)N3CCOCC3)c12 1083994781 VXLGEXRQOQYWRW-BKUYFWCQSA-N 500.555 3.015 50 10 KGGE COc1ccc2c(/C=N/NC(=O)COc3ccc(C(=O)NCc4ccccc4)cc3)c(C(=O)O)[nH]c2c1 1873496251 KBMSTHUTAJWMAK-WKULSOCRSA-N 500.511 3.334 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@@H]2CCCC[C@@]2(CBr)C1 2239158022 PVQTYTVSPUEMQI-ONGXBYRLSA-N 501.418 3.228 50 10 KGGE C[C@H]1CN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3/C=C(/C#N)C(=O)N3CCOCC3)c2)C[C@@H](C)O1 101013802 AJPXYGNOMCSLHU-LKAJHSILSA-N 561.664 3.103 50 10 KGGE COCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N(C)C)c2)C1=O 101335361 ZDXNIFVKSRYIGX-LFVJCYFKSA-N 545.621 3.028 50 10 KGGE O=C(NS(=O)(=O)c1ccc(CNC(=O)c2ccc(Br)o2)cc1)Oc1ccc([N+](=O)[O-])cc1 1858957354 VRQIDPSDWAJLEP-UHFFFAOYSA-N 524.305 3.358 50 10 KGGE O=C(COc1ccc(Br)cc1Cl)NNC(=S)NC(=O)CCC(=O)OCCCc1ccccc1 100113063 DCLCJFYRHBLZDY-UHFFFAOYSA-N 556.866 3.459 50 10 KGGE O=C(CCCC(=O)OCCCc1ccccc1)NC(=S)NNC(=O)c1ccccc1I 100132723 PUARDYWEZVWOPY-UHFFFAOYSA-N 553.422 3.273 50 10 KGGE Cc1ccc(S(=O)(=O)n2cc(/C=C(/C#N)C(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccccc32)cc1 108180455 GMKAEAXQTBXQKL-JXAWBTAJSA-N 520.592 3.380 50 10 KGGE NNC(=O)CCCCCOc1c(I)cc(I)cc1I 114415882 ILOQHLFNGNOOFI-UHFFFAOYSA-N 599.976 3.430 50 10 KGGE Nn1c(SCCCC(=O)NN=Cc2cc(Br)cc(Br)c2O)nnc1-c1ccncc1 1084273334 INEYVBKBIONLAZ-UHFFFAOYSA-N 555.256 3.307 50 10 KGGE CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1ccc(B(O)O)s1 2268638215 ICAOUPBKGYBUQM-GKVSMKOHSA-N 506.433 3.340 50 10 KGGE Cc1cc(CN(C)C(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)sc1B(O)O 2268681138 ZSMHDAPWDQYFBA-DEOSSOPVSA-N 506.433 3.258 50 10 KGGE COc1ccccc1C(=O)NNc1ncnc(NNC(=O)C(c2ccccc2)c2ccccc2)c1[N+](=O)[O-] 40658501 OZMKDEZXRZCFHY-UHFFFAOYSA-N 513.514 3.426 50 10 KGGE COc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(C)cc2Br)cc1Br 100080183 AXRNOIQHTCLEEM-UHFFFAOYSA-N 531.226 3.243 50 10 KGGE CN1CCN(C(=O)c2ccc(Br)cc2I)C[C@H]1CBr 2142293048 ZQNUEQFGYJQNFJ-SNVBAGLBSA-N 501.988 3.205 50 10 KGGE O=C(NN=Cc1cccc([N+](=O)[O-])c1)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21 2297638740 LODGWRLHSKDXBY-AIDNLNPPSA-N 501.536 3.290 50 10 KGGE COCC1(NC(=O)OC(C)(C)C)CC(NCCSSCCNC(=O)OC(C)(C)C)(C(=O)O)C1 2350354727 KLELHBPWPFQGET-UHFFFAOYSA-N 509.691 3.009 50 10 KGGE CN(C)CCCNC(=O)CCc1ccc(S(=O)(=O)N(CC(=O)N/N=C2/C(=O)Nc3ccccc32)c2ccc(Cl)cc2)cc1 3961890 BUKWNCANUKACAQ-UHFFFAOYSA-N 625.151 3.008 50 10 KGGE in-vitro COCCOc1ccc(C(=O)NC(=S)NNC(=O)[C@@H](C)Oc2ccc(C)c(C)c2)cc1Br 10154372 RNFIKNHSPQBDMN-OAHLLOKOSA-N 524.437 3.194 50 10 KGGE Cc1cccc(OCC(=O)NNC(=O)CCCCCCCC(=O)NNC(=O)COc2cccc(C)c2C)c1C 100187399 MJAOJUADEMZFEB-UHFFFAOYSA-N 540.661 3.404 50 10 KGGE CCOC(=O)[C@H]1CCCN(c2nc3c(C)cccn3c(=O)c2/C=C(/C#N)S(=O)(=O)c2ccc(C)cc2)C1 102686875 YAQVERBIMMRPTL-AHFVYKFHSA-N 520.611 3.429 50 10 KGGE COc1ccc(/C=N\NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)s2)c(OCC(=O)O)c1 675030865 BSXROSLQIBGDBD-KSEXSDGBSA-N 523.976 3.438 50 10 KGGE CCOc1cc(C=NNC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)ccc1O 725382123 BCSZLUMFULNMMJ-UHFFFAOYSA-N 527.599 3.462 50 10 KGGE COc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2ccccc2C(=O)O)c2cc(C)cc(C)c2)cc1OC 725414917 AQSBYLKUHYRWEU-UHFFFAOYSA-N 525.583 3.364 50 10 KGGE CCOc1ccc([C@@H](O)CCC(=O)NN=Cc2ccc(OCC(=O)OC)c(I)c2)cc1 1083984056 UJNNIIQANKPZCG-IBGZPJMESA-N 540.354 3.206 50 10 KGGE COc1ccc(Cl)cc1N(CC(=O)NN=Cc1cccc2c1OCCO2)S(=O)(=O)c1ccccc1 1084193174 ULPWXWHEBGSJAN-UHFFFAOYSA-N 515.975 3.465 50 10 KGGE N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)OCCN(CCCl)c1ccc(C[C@@H](N)C(=O)O)cc1 504374725 LOYDKXZNYSVXGI-RPWUZVMVSA-N 573.949 3.083 50 10 KGGE in-vitro N#CSc1ccc(NC(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3ccc4c(c3)OCO4)cc2)cc1 1858996038 UTYUZEZYGNIIJX-UHFFFAOYSA-N 524.580 3.471 50 10 KGGE COc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)CC(C)C)cc2)cc1Br 13979061 VRQGXNQVVKNJAA-UHFFFAOYSA-N 507.410 3.392 50 10 KGGE O=C(CNC(=O)c1ccccc1I)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1 105060536 RXXXFHJJEITFGH-VULFUBBASA-N 527.318 3.391 50 10 KGGE CCOc1ccc([C@@H](O)CCC(=O)NN=Cc2cc(I)c(OCC(=O)O)c(OC)c2)cc1 1084109257 ITXVRIOFHKGSHZ-SFHVURJKSA-N 556.353 3.126 50 10 KGGE O=C(CCN1C(=O)C(=Cc2ccc(Br)cc2)SC1=S)NNC(=O)c1ccccc1O 2293091969 PLPRZQJJICTXGQ-UHFFFAOYSA-N 506.403 3.207 50 10 KGGE CCOC(=O)[C@H]1CCCN(c2nc3c(C)cccn3c(=O)c2/C=C(/C#N)C(=O)NCCc2ccccc2)C1 34877486 ALOHHNXETVUIKI-IWQUUTMOSA-N 513.598 3.048 50 10 KGGE Cc1ccccc1C(=O)N/N=C/[C@]12CC[C@@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O 118920616 JTBXPVNOEVMCSX-VWPBSXCGSA-N 536.669 3.424 50 10 KGGE C[C@@H](C(=O)NNC(=O)CCc1ccccc1Br)n1cnc2sc3c(c2c1=O)CCCC3 1860771905 LJIVQBDJRNYYDV-ZDUSSCGKSA-N 503.422 3.441 50 10 KGGE COc1cc([C@H]2C(C#N)=C(N)Oc3c2c(C)nn3Cc2ccccc2)ccc1OCCN1CCOCC1 1865687361 PMQDBSBHVZPZBE-SANMLTNESA-N 501.587 3.178 50 10 KGGE CC(C)CCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1 100318759 QDLVLTKGYKFOFD-HNNXBMFYSA-N 551.463 3.151 50 10 KGGE CC(C)C[C@@H](C(N)=O)N(C(=O)CNC(=O)OCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)CCl 585672273 VEZJCDNXDBZLAR-VXKWHMMOSA-N 502.011 3.061 50 10 KGGE Cc1cc(C=NNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c(C)n1-c1ccc(F)cc1 1083898306 LEQRVZALDHQNED-LJAQVGFWSA-N 623.732 3.447 50 10 KGGE CCOc1ccccc1N(CC(=O)NN=Cc1ccc(OCC(=O)N[C@H](C)c2ccccc2)cc1)S(C)(=O)=O 1084143992 YTAXZHADEAVVPJ-OAQYLSRUSA-N 552.653 3.258 50 10 KGGE Cc1cc(C)c2c(CC(=O)NN=C3CCCc4oc(C(=O)NCCN5CCOCC5)c(C)c43)coc2c1 1772751774 MPXTZMVGMCTJDJ-UHFFFAOYSA-N 506.603 3.412 50 10 KGGE O=C(c1cc(Br)ccc1I)N1CCN(CCBr)CC1 232487695 UNQYGOXHVLRKOW-UHFFFAOYSA-N 501.988 3.206 50 10 KGGE COc1ccc(NS(=O)(=O)c2cccs2)c(C(=O)NN=Cc2cccc(C)c2OCC(=O)O)c1 1565518643 DLKXVYXSGQARGN-UHFFFAOYSA-N 503.558 3.093 50 10 KGGE COCCn1c(C)cc2c(c1=O)[C@]1(C(=O)N(Cc3cccc(Cl)c3)c3ccccc31)C(C#N)=C(N)O2 39918738 FAVZKTSYQLURMJ-HHHXNRCGSA-N 502.958 3.376 50 10 KGGE Cc1cc(Br)cc(Br)c1OCC(=O)NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-] 100076623 NSZMXLRKVYTCJW-UHFFFAOYSA-N 546.197 3.143 50 10 KGGE Cc1occc1C(=O)NNC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1cncc(Br)c1)CCC2 101113170 LXOJHVUZKMMEQJ-PCLIKHOPSA-N 514.336 3.192 50 10 KGGE CC(C)(C)OC(=O)NNc1ccc(C(=O)NCCOCCOCCNC(=O)O[C@H]2CC=CCCCC2)cn1 2049382490 VJMKVWJEZHDLRO-NRFANRHFSA-N 535.642 3.311 50 10 KGGE CCc1ccc(OCC(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2Cl)cc1 13979237 YCWDTIRETMVSJH-UHFFFAOYSA-N 500.802 3.145 50 10 KGGE Cc1ccccc1C(=O)N/N=C/[C@]12CC[C@@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O 118920615 JTBXPVNOEVMCSX-QLQPRDOESA-N 536.669 3.424 50 10 KGGE biogenic CCCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 217241300 ALTKDMRWJYGKRK-VZCXRCSSSA-N 510.616 3.304 50 10 KGGE C=C(C)C(=O)OC[C@@H](O)COCCC[Si](C)(C)O[Si](C)(C)CCCOC[C@@H](O)COC(=O)C(=C)C 222249626 IFPAGIODCZNPQG-SZPZYZBQSA-N 534.795 3.187 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccncc2)oc2c1C(=NNC(=O)c1ccc(Br)cc1)CCC2 1772743500 DJBTVCORABWYAZ-UHFFFAOYSA-N 510.348 3.291 50 10 KGGE N#CC1=C(SCC(N)=O)N[C@](O)(c2ccc(Br)cc2)[C@@H]([n+]2cccc(O)c2)[C@@H]1c1ccccc1 2274731 JJKQHKNACPZBBS-CUYJMHBOSA-O 538.447 3.169 50 10 KGGE CCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@H]2C1 39324943 RZRDFODEJHFYPL-IADCTJSHSA-N 504.550 3.269 50 10 KGGE COc1ccc(C(=O)NNC(=S)NC(=O)COc2ccc(C(C)(C)C)cc2)cc1I 100082407 MHAGUHMSDWDSKG-UHFFFAOYSA-N 541.411 3.312 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccccc2F)oc2c1C(=NNC(=O)c1cncc(Br)c1)CCC2 1772748574 ZIJUZDWCDMNMKZ-UHFFFAOYSA-N 528.338 3.430 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCN[C@]1(C(=O)O)C[C@@H]2OCCN(C(=O)OC(C)(C)C)[C@H]2C1 2377097682 DHFQKQFKOOVAAL-WCJKSRRJSA-N 521.702 3.104 50 10 KGGE Cc1ccc2c(CC(=O)NN=C3CCCc4oc(C(=O)NCCN5CCOCC5)c(C)c43)coc2c1C 1772751399 BAEXHYHGUQFRTR-UHFFFAOYSA-N 506.603 3.412 50 10 KGGE NNC(=O)C1(COc2c(I)cc(Cl)cc2I)CCC1 2230262489 LMNZDZSGDASAPV-UHFFFAOYSA-N 506.509 3.088 50 10 KGGE CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1cc(B(O)O)ccc1F 2285018695 NUHLUNUINOASER-AREMUKBSSA-N 504.367 3.075 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCCCS(=O)(=O)N1CC[C@H](OCCCBr)C1 2364190683 PMEXSSMDECRTKY-KRWDZBQOSA-N 501.443 3.049 50 10 KGGE CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1csc(B(O)O)c1 2268652664 VZYAZEMYCOHOPG-GKVSMKOHSA-N 506.433 3.340 50 10 KGGE CCc1ccc(OCC(=O)NNC(=S)NC(=O)COc2ccc(Cl)cc2C)c(Br)c1 13979147 BQBFOAJLINRXBE-UHFFFAOYSA-N 514.829 3.453 50 10 KGGE O=C(NNc1ncnc(N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-])c1ccc(Br)cc1 40611581 STXSIYZBHIJBNL-UHFFFAOYSA-N 512.368 3.226 50 10 KGGE COC(=O)C1CCN(C(=O)c2oc3c(c2C)/C(=N/NC(=O)c2cncc(Br)c2)CCC3)CC1 40822872 ACGFFJSJGLVQCQ-YZSQISJMSA-N 517.380 3.241 50 10 KGGE C=CCn1c(CNc2ccc(I)cc2)nnc1S[C@H](C)C(=O)N/N=C/c1cn(C)nc1C 103929036 HZFXRYZIUYKHQX-SWKNLOBNSA-N 564.457 3.354 50 10 KGGE O=C(CSC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)NNC(=O)c1cccs1 386826631 GBKSCKXASZMVQU-HXUWFJFHSA-N 525.608 3.234 50 10 KGGE CC(C)C(=O)N=C1N=CN[C@@H]2[C@H]1N=CN2[C@H]1O[C@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]2[C@@H]1O 1565534941 AJICZMCECPOMNS-OGJOCOSISA-N 581.863 3.280 50 10 KGGE CC(=NNC(=O)c1ccccc1NS(=O)(=O)c1cccs1)c1cccc(S(=O)(=O)N2CCCC2)c1 2297635197 BLHDVXMHAQGFNV-UHFFFAOYSA-N 532.669 3.487 50 10 KGGE CC[C@@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1ccc(B(O)O)cc1 2283985799 AIOWUOIEKBVOBT-XHCCPWGMSA-N 500.404 3.278 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCN[C@@]1(C(=O)O)CCCOC12CN(C(=O)OC(C)(C)C)C2 2378002627 QHCSAWQPNSUKTF-JOCHJYFZSA-N 521.702 3.105 50 10 KGGE O=C(NNC(=S)NC(=O)c1ccccc1I)c1ccccc1Br 14018108 WUXDFTMKIMAGIF-UHFFFAOYSA-N 504.147 3.003 50 10 KGGE COCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)CCCCCN2C(=O)c3ccccc3C2=O)c(OC)c1 40890093 PGKFXGCVGJXJSH-CAPFRKAQSA-N 519.554 3.127 50 10 KGGE CCc1ccc(OCC(=O)NC(=S)NNC(=O)CCC(=O)Nc2ccc(C)cc2C)c(Br)c1 100086865 CVDYNTJBGWTWPJ-UHFFFAOYSA-N 535.464 3.448 50 10 KGGE O=C(CN1CCOCC1)NN=Cc1ccc(OCc2ccc(I)cc2)c(Br)c1 1084361815 BDUWXOBWFKUEBL-UHFFFAOYSA-N 558.214 3.415 50 10 KGGE CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1ccc(B(O)O)cc1 2285035149 FGNOXZQVKOQRAQ-HHHXNRCGSA-N 500.404 3.278 50 10 KGGE CCc1ccc(OCC(=O)NC(=S)NNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(Br)c1 13978627 CBZRLNZMOCDOGM-UHFFFAOYSA-N 515.773 3.288 50 10 KGGE Nn1c(SCCCC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)nnc1-c1ccccc1Br 58986944 CGDXZPYUYRHLDY-WSDLNYQXSA-N 504.370 3.352 50 10 KGGE CCOc1ccc([C@@H](O)CCC(=O)N/N=C\c2cc(I)c(OCC(=O)O)c(OC)c2)cc1 100237581 ITXVRIOFHKGSHZ-SSVUZXLWSA-N 556.353 3.126 50 10 KGGE C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)NN=Cc1cc(Br)ccc1OC 254843166 CLNMECZTHOJRPR-UHFFFAOYSA-N 541.435 3.271 50 10 KGGE Cc1ccc(NC(=O)CN2C(=O)C(=NNC(=O)CSCC(=O)Nc3ccccc3)c3ccccc32)cc1 1083992587 OCVSYLBNPKSMIQ-UHFFFAOYSA-N 515.595 3.173 50 10 KGGE COC(=O)COc1cccc(C=NNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)c1 1084039682 UMUXHPRWCHQTNA-UHFFFAOYSA-N 509.584 3.201 50 10 KGGE Cc1c(C(=O)NCc2ccc(S(=O)(=O)NC(=O)Oc3ccc([N+](=O)[O-])cc3F)cc2)cccc1[N+](=O)[O-] 1858961203 MJQCKIBDSRYAMF-UHFFFAOYSA-N 532.462 3.358 50 10 KGGE O=C(NNc1ccccn1)[C@H]1CCCN(C(=O)[C@@H]2CC(=O)N(c3ccc(OCc4ccccc4)cc3)C2)C1 1872963000 YEISAWJELVQSQE-XZOQPEGZSA-N 513.598 3.395 50 10 KGGE C[C@H](NS(=O)(=O)CCCCCCN1C(=O)c2ccccc2C1=O)c1nnc(CBr)s1 2364217612 VSAQNLGZXNKTQX-ZDUSSCGKSA-N 515.455 3.270 50 10 KGGE CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1ccc(B(O)O)cc1 2285005043 FGNOXZQVKOQRAQ-MHZLTWQESA-N 500.404 3.278 50 10 KGGE CCOC(=O)COc1ccc(/C=N\NC(=O)CC[C@@H](O)c2ccccc2)cc1I 58889623 XYBYHGFARNLMLG-VLZFXTDASA-N 510.328 3.197 50 10 KGGE CCN1C(=O)C(C#N)=C(C)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N(C)C)c2)C1=O 214211760 NVHVHRCCHWBDDP-HAHDFKILSA-N 515.595 3.402 50 10 KGGE CC(=O)NNC(=O)[C@H](C)Sc1nnc(N/N=C/c2ccccc2OCc2cccc(Br)c2)[nH]1 253564076 GDBVAIAWCHOFDK-HKNSOBRKSA-N 532.424 3.240 50 10 KGGE CS(=O)(=O)N(CC(=O)NN=Cc1ccc(OCC(=O)NCc2ccco2)cc1)c1cc(Cl)cc(Cl)c1 1083940038 MUFUXZONMVBEPM-UHFFFAOYSA-N 553.424 3.198 50 10 KGGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCC2(CCC2)[C@H](CBr)C1 2164503055 SOVYOCFKBPTJSB-FOIQADDNSA-N 501.418 3.228 50 10 KGGE CCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1cc(OC)c(OC)c(OC)c1 100193726 RXHUACHEMMVPBA-UHFFFAOYSA-N 526.409 3.213 50 10 KGGE CCCOc1ccc(-c2c(C(=O)NN=Cc3ccccc3C(F)(F)F)nnn2-c2nonc2N)cc1 254493083 NGSPZOWHBZRMBI-UHFFFAOYSA-N 500.441 3.471 50 10 KGGE COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NN=Cc2ccc(OC)c([N+](=O)[O-])c2)cc1OC 1084410884 PFNKZYSAVCUFSB-UHFFFAOYSA-N 556.597 3.004 50 10 KGGE CCOC(=O)[C@H]1CCCN(c2nc3c(C)cccn3c(=O)c2C=C(C#N)C(=O)NCCc2ccccc2)C1 2296545912 ALOHHNXETVUIKI-QFIPXVFZSA-N 513.598 3.048 50 10 KGGE COc1cc(/C=C\C(=O)NNC(=O)COc2ccccc2C)cc(S(=O)(=O)N2CCc3ccccc32)c1OC 103039976 WZCPCQSQKCTQCH-SEYXRHQNSA-N 551.621 3.003 50 10 KGGE CC1=C(C#N)C(=O)N(C)C(=O)/C1=C/Nc1cccc2c(N/C=C3/C(=O)N(C)C(=O)C(C#N)=C3C)cccc12 104024686 RXMZRROQFFYBPR-JFMUQQRKSA-N 506.522 3.109 50 10 KGGE O=C(NN=Cc1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccc(NS(=O)(=O)c2cccs2)cc1 254841288 QHCAIPYVCWIRJK-UHFFFAOYSA-N 515.573 3.058 50 10 KGGE C[C@@H]1CN(S(=O)(=O)CCCCCCN2C(=O)c3ccccc3C2=O)C[C@@H](CCBr)O1 2364217017 SSCHMVVMSOLTPN-IAGOWNOFSA-N 501.443 3.047 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCNC1(C(=O)O)C[C@H]2COC[C@@H](C1)N2C(=O)OC(C)(C)C 2378016664 XDZGAFZXENZTPU-XVQYUUQNSA-N 521.702 3.104 50 10 KGGE COc1ccc(C=NNC(=O)c2nonc2C(=O)NN=Cc2ccc(OC)c(Br)c2)cc1Br 1084241882 YGLQRCPGHSTKTQ-UHFFFAOYSA-N 580.193 3.140 50 10 KGGE Cc1ccc2c(c1)C(=NNC(=O)CCCC(=O)NN=C1C(=O)N(C(C)C)c3ccc(C)cc31)C(=O)N2C(C)C 1772720216 IXDAHQMRVMVSEQ-UHFFFAOYSA-N 530.629 3.325 50 10 KGGE CCN(CC)C(=O)COc1ccc(/C=N\NC(=O)[C@H](C)n2cnc3sc4c(c3c2=O)CCCC4)cc1 1860774160 PBHBUZULZNOSCN-QWKVUHSCSA-N 509.632 3.295 50 10 KGGE Cc1ccc(-c2ccc(C(=O)NNC(=O)CCCN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)c(C)n2)cc1 1865758608 JAWDYPYRWKUUKH-UHFFFAOYSA-N 501.499 3.111 50 10 KGGE O=C(CCCO)N/N=C/C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]12 105434038 JRNMOFDMVBWKMH-BDVFUMGDSA-N 524.533 3.020 50 10 KGGE CCOC(=O)[C@@H]1CCCN(C(=O)CCC(=O)O[C@@H]2O[C@@H]3O[C@]4(C)CC[C@@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)C1 215668569 BAICKPYTNGBMML-OMVIQZMNSA-N 523.623 3.320 50 10 KGGE biogenic COC(=O)COc1c(I)cc(C=NNC(=O)CC[C@@H](O)c2ccccc2)cc1I 725380447 FQBPDWNUTPIYGB-QGZVFWFLSA-N 622.197 3.412 50 10 KGGE Nn1c(SCCCC(=O)NN=Cc2ccccc2Cl)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1084069337 YSZIRDIWUYFYRD-UHFFFAOYSA-N 504.916 3.151 50 10 KGGE COc1cccc(N(CC(=O)NN=Cc2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)S(C)(=O)=O)c1 1084305978 ZDDGMANKSBEBDA-UHFFFAOYSA-N 545.017 3.282 50 10 KGGE COc1ccc(C=NNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)c(OC)c1 1084572932 TUECVTBLRKEPIG-UHFFFAOYSA-N 524.599 3.003 50 10 KGGE O=C(NCCCBr)c1c[nH]c2c(I)cc(Br)cc2c1=O 1866447424 BEULJZGQXLUYMZ-UHFFFAOYSA-N 513.955 3.410 50 10 KGGE O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)NN=Cc1cccc2ccccc12 2705428 BDHRMGLZGYCFFC-UHFFFAOYSA-N 515.433 3.059 50 10 KGGE COCCOc1ccc(Br)cc1C(=O)NNC(=O)COc1ccc(Br)cc1C 14662620 KJWFTIPTJFDLFD-UHFFFAOYSA-N 516.186 3.385 50 10 KGGE C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3/C=C(/C#N)C(=O)N[C@@H]3CCS(=O)(=O)C3)c2)C1 101014150 JCZCLOGTNJZXAR-FCHUZDHKSA-N 607.758 3.416 50 10 KGGE O=C(NNc1ncnc(NNC(=O)c2ccccc2Br)c1[N+](=O)[O-])c1ccccc1Br 101492942 SWESZBUIOVMDBX-UHFFFAOYSA-N 551.155 3.424 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccccc2Br)oc2c1/C(=N/NC(=O)c1cccnc1)CCC2 101605388 WOJVZEYGKFAHHK-YZSQISJMSA-N 510.348 3.291 50 10 KGGE COCCCNC(=O)/C(C#N)=C/c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1 110558260 LSTSXJJVAABXLU-DOVZHTLQSA-N 563.680 3.397 50 10 KGGE O=C(NN=C1C=CC(=NNC(=O)c2ccc([N+](=O)[O-])cc2)[C@H]2[C@@H]1[C@H]1C=C[C@H]2C1)c1ccc([N+](=O)[O-])cc1 254458839 WWCCEFCAVJYMGZ-BSWISCRUSA-N 500.471 3.383 50 10 KGGE COc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2-c2ccc([N+](=O)[O-])cc2)cc1CSc1ccccn1 254500221 IVYCJMMWMMEMSP-UHFFFAOYSA-N 572.567 3.268 50 10 KGGE CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cccn2c1C(=O)NN=Cc1cc(OC)ccc1O 254701997 LROGXFBWDZPOOQ-UHFFFAOYSA-N 535.644 3.093 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2cccs2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 1083952398 CRWPLIAKWNYNLQ-UHFFFAOYSA-N 504.546 3.019 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCC2(CCC2)[C@H](CBr)C1 2164503057 SOVYOCFKBPTJSB-QRWLVFNGSA-N 501.418 3.228 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NC[C@]1(F)CC[C@@H](CBr)CC1 2178582999 OZPUDYJLIKUOBZ-PNHOKKKMSA-N 507.397 3.224 50 10 KGGE COC(=O)C1(C(=O)NCCSSCCNC(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1 2181745081 MMSDCTSHRVRRFV-UHFFFAOYSA-N 521.702 3.199 50 10 KGGE C[C@H]1CCc2c(sc3nnn(CC(=O)N/N=C4\C(=O)N(Cc5ccccc5)c5ccccc54)c(=O)c23)C1 19651413 CSRYBVOKAQSPNL-IREBMHPKSA-N 512.595 3.045 50 10 KGGE CCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(NNC(=O)c3ccc(F)cc3)c2[N+](=O)[O-])cc1 40628027 IYWFAOYDTRPELW-UHFFFAOYSA-N 503.516 3.055 50 10 KGGE COc1ccc(C(=O)NNC(=S)NC(=O)c2cccc(OCC(C)C)c2)cc1I 100250049 KMRGYDMYGDODFS-UHFFFAOYSA-N 527.384 3.284 50 10 KGGE COc1ccccc1[C@H]1OC(=N)C(=N\NC(=O)c2cccc([N+](=O)[O-])c2)/C1=N\NC(=O)c1cccc([N+](=O)[O-])c1 109888349 QNENGKGCIABDFE-QIVHPONUSA-N 545.468 3.132 50 10 KGGE Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/Nc1nnc(S[C@H](C)C(=O)NNC(=O)C(C)C)[nH]1 253564859 HAAWHBHOUYJUGK-GTPWMTBTSA-N 538.682 3.019 50 10 KGGE COc1ccc(C=NNC(=O)CCCSc2nnc(-c3ccccc3Br)n2N)c(OC)c1 1084453947 NZGBVUDBSJHGRC-UHFFFAOYSA-N 519.425 3.461 50 10 KGGE C[C@@H](C(=O)NNC(=O)Cc1ccc(Br)s1)n1cnc2sc3c(c2c1=O)CC[C@@H](C)C3 1860771318 QEAJZSJYOPNDBS-MNOVXSKESA-N 509.451 3.358 50 10 KGGE O=C(NNC(=O)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@@H]21)c1cccc(Cl)c1 103228684 DURRMZVRQZLZMU-GRBVSQBPSA-N 506.983 3.346 50 10 KGGE CC1CCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3/C=C(\C#N)C(=O)N[C@H]3CCS(=O)(=O)C3)c2)CC1 110557405 RCRDRAGSQFCHIH-ZMIGGIFCSA-N 593.731 3.170 50 10 KGGE Cc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)c2ccccc2C)cc1 1083886496 HBEPYOMYXJHMRQ-UHFFFAOYSA-N 551.625 3.394 50 10 KGGE Cc1nnc2sc(CCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)Nc3ccc(SC#N)cc3)nn12 1867042309 QCMDVIOOABCIDO-IBGZPJMESA-N 507.601 3.072 50 10 KGGE CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)c1cccc(B(O)O)c1 2285021212 VNYBHSSKXKJZRU-UZTOHYMASA-N 500.404 3.497 50 10 KGGE O=C(CSc1nnc(N/N=C/c2cc(Br)cc(Br)c2O)[nH]1)NNC(=O)c1ccccc1 253565542 HWETWGLJGPGNPQ-ODCIPOBUSA-N 569.239 3.035 50 10 KGGE COc1cc(C=c2sc3n(c2=O)C(N)=C(C#N)[C@@H](c2ccc(OC(C)C)c(OC)c2)C=3C#N)ccc1OC(C)C 254401159 AJWIGLCUBHJZNL-HHHXNRCGSA-N 558.660 3.453 50 10 KGGE COc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2COc2ccc(F)cc2)cc1CSC1=NCCS1 254800061 PNHFYEPEFSJUIZ-UHFFFAOYSA-N 583.631 3.059 50 10 KGGE COc1ccc(C(=O)Oc2ccc(C=NNC(=O)CCNC(=O)c3ccccc3)cc2OC)cc1OC 1772720602 UBORYUMRQVAVIW-UHFFFAOYSA-N 505.527 3.202 50 10 KGGE Cc1cc(B(O)O)sc1CN(C)C(=O)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C 2268680723 NFUZSRJVJMXLGU-RUZDIDTESA-N 506.433 3.258 50 10 KGGE CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1cccc(B(O)O)c1 2285005362 FYLVKKSGNHQYBD-MHZLTWQESA-N 500.404 3.278 50 10 KGGE CC(=O)NNC(=O)[C@@H](C)Sc1nnc(CNc2ccc(I)cc2)n1-c1ccccc1 253579403 ZOZAASLGYRSOPO-CYBMUJFWSA-N 536.399 3.132 50 10 KGGE Cc1ccsc1C=NNC(=O)CN(c1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1ccccc1 1083945367 ADMLRDIMDVHWBV-UHFFFAOYSA-N 523.640 3.200 50 10 KGGE CS(=O)(=O)N(CC(=O)NN=Cc1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccc(Oc2ccccc2)cc1 1084095320 OERQHBWHACRSKR-UHFFFAOYSA-N 553.597 3.140 50 10 KGGE O=C(NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(Br)o2)cc1)Oc1ccc([N+](=O)[O-])cc1 1859005793 NHMAXXAUSPANDD-UHFFFAOYSA-N 538.332 3.400 50 10 KGGE O=S(=O)(CI)Nc1cc(I)cc(I)c1 1884479519 KPHDBMFMPLLFHC-UHFFFAOYSA-N 548.909 3.030 50 10 KGGE CCC(CBr)(CBr)NS(=O)(=O)CCCCCN1C(=O)c2ccccc2C1=O 1942095495 RZUDJLYJFDNUHH-UHFFFAOYSA-N 524.275 3.311 50 10 KGGE COc1c(Br)c(C[C@H]2CC(C(=O)NN=Cc3ccc(F)cc3)=NO2)c(OC)c2c1OCO2 15085968 VULRSVHFQOCICZ-ZDUSSCGKSA-N 508.300 3.172 50 10 KGGE COc1ccc(N2CCN(c3nc4ccccn4c(=O)c3/C=C(/C#N)S(=O)(=O)c3ccccc3)CC2)cc1 102988999 UXAKYCAHHNSUGM-CLCOLTQESA-N 527.606 3.368 50 10 KGGE CC(C)(C)[C@@H](Oc1c(I)cc(Cl)cc1I)C(=O)NN 395607051 FODZWNMCXVUICE-JTQLQIEISA-N 508.525 3.333 50 10 KGGE Cc1ccc(OCC(=O)NCCc2ccc(S(=O)(=O)NC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)cc1 1859005377 BYVASMKPXLIWGP-UHFFFAOYSA-N 513.528 3.118 50 10 KGGE CN(C[C@H]1C[C@H]1Br)C(=O)c1cc(I)cc(I)c1O 2076221250 UVVQWWSNBSDHNH-HZGVNTEJSA-N 535.945 3.457 50 10 KGGE C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3C=C(C#N)C(=O)N[C@@H]3CCS(=O)(=O)C3)c2)C1 2314476120 JCZCLOGTNJZXAR-XLGIIRLISA-N 607.758 3.416 50 10 KGGE COc1cc(/C=N/NC(=O)CCCSc2nnc(-c3ccccc3Br)n2N)ccc1O 58987466 QHIWGMYJMFUWCP-FSJBWODESA-N 505.398 3.158 50 10 KGGE CC(C)(C)OC(=O)NCCCCCC(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)C(=O)NCCSS(C)(=O)=O 97977369 JRPSAHPEXFGSLV-BQUCCUTGSA-N 836.157 3.054 50 10 KGGE in-vitro Cc1cc(Br)ccc1OCC(=O)NNC(=S)NC(=O)CCC(=O)OCCCc1ccccc1 100113054 UXAKFTMJULFGQC-UHFFFAOYSA-N 536.448 3.114 50 10 KGGE CCCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc([N+](=O)[O-])cc2)cc1Br 100163976 DDDUEYVPRBENFL-UHFFFAOYSA-N 525.381 3.251 50 10 KGGE COc1ccccc1OCC(=O)NN=C1C(=O)N(CN2CCCCC2)c2ccc(Br)cc21 254758607 JVEPBTFLQXMUQU-UHFFFAOYSA-N 501.381 3.147 50 10 KGGE COc1cc(Br)ccc1OCC(=O)NN=C1C(=O)N(C)c2c(C)cc(Br)cc21 254833563 JPKKGEWRZJRRLH-UHFFFAOYSA-N 511.170 3.404 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CC[C@@H]2[C@@H](Br)CCC[C@@H]2C1 2233856545 YEIHPUDKJXWAPC-DQTJMLIDSA-N 501.418 3.226 50 10 KGGE COc1ccc(C(=O)NNC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)cc1I 100291129 VVPXCILTEWTHDI-RUDMXATFSA-N 515.760 3.302 50 10 KGGE Nn1c(SCC(=O)NN=Cc2cccc(Cl)c2Cl)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1084497792 FTBLWUQSEUXWSD-UHFFFAOYSA-N 511.307 3.025 50 10 KGGE COc1cc([C@H]2C(C#N)=C(N)Oc3c2c(C)nn3Cc2ccc(C)cc2)ccc1OCCN1CCOCC1 1865687583 VLTMQYYPLADVMZ-MHZLTWQESA-N 515.614 3.486 50 10 KGGE Cc1cc(B(O)O)c(CNC(=O)[C@H](CC(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)s1 2269547636 OFWWEQOHUREEKG-DEOSSOPVSA-N 506.433 3.306 50 10 KGGE COc1ccc(O[C@H](C)C(=O)NNC(=O)COc2ccc(Br)cc2Br)cc1 14006389 CHWQFVSTBXYWFH-LLVKDONJSA-N 502.159 3.214 50 10 KGGE CC(C)C[C@H](NC(=O)CCCNC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)C(=O)O 504499862 UKEGJFCNVSBHRO-WFWFIUQJSA-N 582.691 3.030 50 10 KGGE biogenic Cc1ccc2c(c1)C(=NNC(=O)CC(=O)NN=C1C(=O)N(CC(C)C)c3ccc(C)cc31)C(=O)N2CC(C)C 1772720272 HLOIVAOXKYRASS-UHFFFAOYSA-N 530.629 3.040 50 10 KGGE COC(=O)[C@@H](CSSC[C@H](NC(=O)OCc1ccccc1)C(=O)OC)NC(=O)OCc1ccccc1 137099056 MRGDJUMXFPBVNM-BGYRXZFFSA-N 536.628 3.304 50 10 KGGE CC(C)(C)OC(=O)N1CCCC[C@@H]1CN1CCCC[C@H]1C(=O)NCCNC(=O)OC(=O)c1ccccc1 252581833 NUCOKDBXUFLYBP-YADHBBJMSA-N 516.639 3.313 50 10 KGGE Cc1cccc(N(CC(=O)NN=Cc2ccc(OCC(=O)N[C@H](C)c3ccccc3)cc2)S(C)(=O)=O)c1C 252630197 UWUKQYRAOSYZQY-JOCHJYFZSA-N 536.654 3.476 50 10 KGGE O=C(COc1ccc(C=NNC(=O)C(=O)Nc2ccccc2Br)cc1)NCc1ccccc1 1084214650 ADWFGCFWGCZINL-UHFFFAOYSA-N 509.360 3.233 50 10 KGGE O=S(=O)(C[C@@H](Br)c1ccc(I)c(Br)c1)N1CCOCC1 2145640765 HESCQPHEZHMNPU-LLVKDONJSA-N 539.027 3.152 50 10 KGGE NNC(=O)[C@@H]1C[C@H]1CCCOc1c(I)cc(Cl)cc1I 2362616277 GXATWFYCNGDZET-VXNVDRBHSA-N 520.536 3.334 50 10 KGGE O=C(CSc1n[nH]c(N/N=C/c2ccc(COc3ccc(F)cc3)o2)n1)NNC(=O)c1ccccc1 59818091 XHLGOBKTKSDUPS-BRJLIKDPSA-N 509.523 3.115 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccccc2Br)oc2c1/C(=N/NS(=O)(=O)c1ccccc1)CCC2 101608962 SAETUYGILGJHON-XIEYBQDHSA-N 545.415 3.444 50 10 KGGE N#CC1=C(c2ccccc2)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCOCC3)c2)C(=O)N([C@H]2CCS(=O)(=O)C2)C1=O 150411562 PCWFDELSFABPJA-BEMJDZQPSA-N 709.806 3.477 50 10 KGGE COc1ccc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)cc1OC 1859004090 CJJRXRXVXWYJNG-UHFFFAOYSA-N 529.527 3.062 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CC2(CCCC2)C[C@H]1CBr 2164499836 DCOGLGYTATWOMP-YWZLYKJASA-N 501.418 3.370 50 10 KGGE CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)[C@@H](C)c1nscc1B(O)O 2285025342 KHSQMSCGFRXWEM-BXKMTCNYSA-N 521.448 3.296 50 10 KGGE COc1cc(Br)ccc1OCC(=O)N/N=C/c1cc(Br)c(OCC(=O)O)c(Br)c1OCC(=O)O 98001272 UINJIFLFZNZEBG-GFXGDVFHSA-N 669.073 3.439 50 10 KGGE O=C(NNC(=O)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21)c1cccc(Cl)c1 111935656 DURRMZVRQZLZMU-ZJQTUCFNSA-N 506.983 3.346 50 10 KGGE Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/Nc1nnc(SCC(=O)NNC(=O)c2ccccc2)[nH]1 253570064 NCVTWZJBPDZEHL-OGLMXYFKSA-N 558.672 3.288 50 10 KGGE COc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CNc2ccccc2)cc1CSc1nnc(C)s1 254442479 KMCSFWUWMBGHOH-UHFFFAOYSA-N 577.656 3.069 50 10 KGGE O=C(CSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)NNC(=O)c1ccccc1 382662210 SBWCONRNPJDXPU-QHCPKHFHSA-N 519.579 3.173 50 10 KGGE O=C(NN=Cc1ccc(O)cc1)c1ccc(S(=O)(=O)c2ccc(C(=O)NN=Cc3ccc(O)cc3)cc2)cc1 1083963665 YNCCOKYDIZUWQT-UHFFFAOYSA-N 542.573 3.458 50 10 KGGE Cc1cc(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)Nc2ccc(SC#N)cc2)cc(S(N)(=O)=O)c1 1867238503 ZSQJMWTUMWKEGU-JOCHJYFZSA-N 512.588 3.335 50 10 KGGE CC[C@@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1sc(C)cc1B(O)O 2268647916 SXTJLJOJHORUCF-PUAOIOHZSA-N 506.433 3.306 50 10 KGGE C/C(=N/NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 8427090 LDKGDRQRJKZFDF-XKZIYDEJSA-N 528.459 3.366 50 10 KGGE COc1cc(C(=O)NNC(=S)NC(=O)c2ccccc2OCCOc2ccccc2)cc(OC)c1OC 14040763 PPUWTKQACNOEBH-UHFFFAOYSA-N 525.583 3.120 50 10 KGGE CCOc1ccccc1C(=O)Nc1ccccc1C(=O)N/N=C/c1cn(CC(N)=O)nc1-c1ccccc1 20190025 CUWCOBXCGPDRHM-OKCVXOCRSA-N 510.554 3.450 50 10 KGGE CCOc1ccc([C@H](O)CCC(=O)N/N=C/c2ccc(OCC(=O)OC)c(I)c2)cc1 100237579 UJNNIIQANKPZCG-NZYROCMPSA-N 540.354 3.206 50 10 KGGE Cc1cc(Br)cc(Br)c1OCC(=O)NNC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 100313356 BTPYBTJFEQYGBI-HNNXBMFYSA-N 539.224 3.095 50 10 KGGE COC(=O)[C@H](c1cccc(Cl)c1)N1CC[C@H](SSCC[C@H](NC(C)=O)C(=O)O)/C(=C\C(=O)O)C1 575627324 QSUYEXUNTZSJQT-LXOWHHAPSA-N 531.052 3.000 50 10 KGGE in-vitro CCCCCCc1ccc(S(=O)(=O)NNC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)cc1 1860770637 QHABURYJEVBWGG-UHFFFAOYSA-N 502.662 3.469 50 10 KGGE NNC(=O)C1(COc2c(I)cc(Cl)cc2I)CCCC1 2239385329 SDYGPULXNQEKJV-UHFFFAOYSA-N 520.536 3.478 50 10 KGGE CC[C@](C)(COc1c(I)cc(I)cc1I)C(=O)NN 2343174467 JKJZLFSTLPRJDZ-GFCCVEGCSA-N 599.976 3.285 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCN[C@@]1(C(=O)O)CN(C(=O)OC(C)(C)C)[C@]2(CCOC2)C1 2378002973 OYOCUIFDVCBWLH-FGZHOGPDSA-N 521.702 3.105 50 10 KGGE COc1cc(/C=C(\C#N)C(=O)NCc2ccco2)ccc1OC(=O)CCCN1C(=O)c2ccccc2C1=O 40890132 GDKRRORIXCZKGM-XMHGGMMESA-N 513.506 3.493 50 10 KGGE CCOc1ccc(C=NNC(=O)COc2ccccc2)cc1CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 254593027 NZGPRWXHLVURDT-PKTZIBPZSA-N 500.599 3.395 50 10 KGGE O=C(NS(=O)(=O)c1ccc(CNC(=O)c2cccnc2Cl)cc1)Oc1ccc([N+](=O)[O-])cc1F 1858961105 XAALCTCZLTVYFP-UHFFFAOYSA-N 508.871 3.190 50 10 KGGE O=S(=O)(c1cc(CBr)oc1Br)N1C[C@@H]2OCCN(Cc3ccccc3)[C@H]2C1 2179793566 VXUXOBRIMARCSF-HOTGVXAUSA-N 520.243 3.211 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=NNC(=O)c3[nH]cnc3C(=O)Nc3ccccc3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 2297642647 ZOZQNWWRCFJXPR-FLJQMMJISA-N 631.730 3.091 50 10 KGGE COC(=O)[C@@]1(C)Nc2c(O)cc3c(c2C1=O)C[C@H](Br)CN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1 85662304 SUWUAMDOMCWKCL-QDXKXIGTSA-N 588.411 3.406 50 10 KGGE O=C(c1cc(I)ccc1Br)N1CCN2C[C@H](Br)C[C@H]2C1 405277694 SRSNNPBMLGLHAT-KOLCDFICSA-N 513.999 3.347 50 10 KGGE COc1ccc(OCC(=O)NN=Cc2ccc(N3CCN(Cc4ccccc4)CC3)c([N+](=O)[O-])c2)cc1 1084083010 SLSWXICFQMQMLJ-UHFFFAOYSA-N 503.559 3.455 50 10 KGGE Cc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2ccc(OCC(=O)NC(C)C)cc2)c2ccc(F)cc2)cc1 1084400657 NNBMOKBQDWBKOK-UHFFFAOYSA-N 540.617 3.383 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccc(Cl)cc2)oc2c1C(=NNS(=O)(=O)c1ccc(F)cc1)CCC2 1772751706 KDMFXOXOKQAOMD-UHFFFAOYSA-N 518.954 3.474 50 10 KGGE C#Cc1c(C)c(CN2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)c(C)c(B(O)O)c1C 1887515423 SKTGQTGPCDKWGK-UHFFFAOYSA-N 508.427 3.340 50 10 KGGE COc1ccc(NC(=O)[C@H](CC(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)c(B(O)O)c1 2285019009 OTDORCLQOYPYNT-SANMLTNESA-N 502.376 3.267 50 10 KGGE CC1=C(C#N)C(=O)N(C[C@@H]2CCCO2)C(=O)C1=Cc1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 2314618718 SGQWBXJIOIWRKU-SANMLTNESA-N 613.696 3.331 50 10 KGGE Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N/NC(=O)C(=O)Nc3cc(Cl)ccc3C)o2)cc1C 2966901 MDIFTGYHCDYHIA-XODNFHPESA-N 509.950 3.202 50 10 KGGE COc1cccc(C(=O)N/N=C2\CCCc3oc(C(=O)NNC(=O)c4ccccc4[N+](=O)[O-])c(C)c32)c1 101613044 JWCDMZONHCMNFJ-NLRVBDNBSA-N 505.487 3.050 50 10 KGGE O=C(NN=Cc1ccc(I)o1)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 252623179 OLWCOODZCHNANA-UHFFFAOYSA-N 540.295 3.357 50 10 KGGE CCOc1ccc([C@H](O)CCC(=O)NN=Cc2cc(OC)c(OCC(=O)O)cc2Br)cc1 725383758 NJGGMGVDLNHETJ-GOSISDBHSA-N 509.353 3.284 50 10 KGGE Nn1c(SCCCC(=O)NN=Cc2ccc([N+](=O)[O-])cc2)nnc1-c1ccc(Br)cc1 1084001977 PMVBKJMHHXLKRX-UHFFFAOYSA-N 504.370 3.352 50 10 KGGE Cc1nc2ccc(Br)cn2c1C(=O)NN=Cc1ccc(OCC(=O)NCc2ccco2)cc1 1084109909 IBPHYOBNQUTQRL-UHFFFAOYSA-N 510.348 3.457 50 10 KGGE COc1ccccc1C(=O)NNC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccc([N+](=O)[O-])cc1)CCC2 101597509 JOHVBSNAVUZDFH-NLRVBDNBSA-N 505.487 3.050 50 10 KGGE CCOc1cc(C=NNC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccccc2)cc([N+](=O)[O-])c1O 254480322 XMPFCXQWBKLXHK-DZBANAGFSA-N 518.482 3.349 50 10 KGGE C=C(CC(C)=O)OO[C@H]1[C@H](CO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](OOC(=C)CC(C)=O)[C@@H]1OOC(=C)CC(C)=O 1082654986 AQUGQFSOLZHRLR-JXJKVJNASA-N 925.843 3.227 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCCS(=O)(=O)N1CC[C@@](CBr)(C(F)(F)F)C1 2167689369 FTGLYRFYRXKLAB-SFHVURJKSA-N 511.360 3.432 50 10 KGGE N#CC(C(=O)NN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)=C(O)c1ccc([N+](=O)[O-])cc1 2294970644 GPBDFTBKFDEOPP-SNDHGLFQSA-N 506.474 3.311 50 10 KGGE COCCNC(=O)Cn1cc(C=C(C#N)C(=O)NCc2ccc3c(c2)OCO3)c2cc(Br)ccc21 2313624421 RXTNKBSSJZUTOS-UHFFFAOYSA-N 539.386 3.118 50 10 KGGE COC(=O)COc1c(I)cc(/C=N/NC(=O)c2cc3ccccc3o2)cc1OC 59304512 KHPXVVCOZADQHV-LSHDLFTRSA-N 508.268 3.362 50 10 KGGE COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2Cl)cc1OC 100088267 GIGDXTMCFYHHMO-XBXARRHUSA-N 528.812 3.234 50 10 KGGE CCOc1ccc(/C=C(/C#N)C(=O)Oc2ccc3cc(C(=O)NCCCOC)c(=O)oc3c2)cc1OC 206543653 KFHWSYZKVXMZPD-UNOMPAQXSA-N 506.511 3.479 50 10 KGGE COc1ccc(C=c2sc3n(c2=O)C(N)=C(C#N)[C@H](c2ccc(OC)c(Br)c2)C=3C#N)cc1Br 252675834 VFTUBUPUWIGHML-NRFANRHFSA-N 600.292 3.403 50 10 KGGE CC(=O)O[C@H]1O[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 616589859 PNWMRJFXDHQSLQ-BUPNWXMQSA-N 504.649 3.262 50 10 KGGE CN1CCN(C(=O)c2ccc(I)c(Br)c2)[C@@H](CBr)C1 721618908 DOMDXFKBSFONES-JTQLQIEISA-N 501.988 3.205 50 10 KGGE O=C(Cc1ccc(Br)s1)NNC(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O 1860770071 RNMVJCJRZGFVKD-UHFFFAOYSA-N 503.403 3.339 50 10 KGGE Cc1nnc([C@H](CC(=O)N[C@H](CO)C(=O)Nc2ccc(SC#N)cc2)c2cccc(Br)c2)o1 1867033042 IUPQPQABGSWPNA-RTBURBONSA-N 530.404 3.352 50 10 KGGE Cc1ccc(C=CC(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2Br)o1 2313619147 FDVVNMXVJIFISX-UHFFFAOYSA-N 517.199 3.227 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCC[C@@H](Br)[C@@H]1C(F)(F)F 2370251463 BMHZSTNDTCHUMP-CPUCHLNUSA-N 515.323 3.131 50 10 KGGE CCOCCOc1ccccc1C(=O)NNC(=O)COc1ccc(Br)cc1Br 9825605 AWTZIKIURNANLQ-UHFFFAOYSA-N 516.186 3.467 50 10 KGGE COc1cc(/C=C(\C#N)C(=O)N2CCOCC2)ccc1OC(=O)COc1ccc(Br)cc1 41013976 ZAQZJDJSGPIYTI-SFQUDFHCSA-N 501.333 3.208 50 10 KGGE Cc1ccc(O[C@@H](C)C(=O)NNC(=O)CCCCC(=O)NNC(=O)[C@H](C)Oc2ccc(C)c(C)c2)cc1C 100273078 ISRZGRGACZZAMJ-VXKWHMMOSA-N 526.634 3.010 50 10 KGGE Cc1cc(I)ccc1NC(=O)/C(C#N)=C\N1CCN(Cc2ccc3c(c2)OCO3)CC1 217254325 YURAPAMVKCUOOC-JXAWBTAJSA-N 530.366 3.492 50 10 KGGE CC(=O)Nc1ccc(C(C)=NNC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1 254818574 HYKZWJVAFFDOMR-UHFFFAOYSA-N 509.544 3.289 50 10 KGGE O=C(CN1CCOCC1)NN=Cc1cc(I)c(OCc2ccc([N+](=O)[O-])cc2)c(I)c1 1084145468 GYVXFVVCNQOUDO-UHFFFAOYSA-N 650.211 3.165 50 10 KGGE Nn1c(SCCCC(=O)NN=Cc2cccc([N+](=O)[O-])c2)nnc1-c1ccc(Br)cc1 1084643298 RTRYTJJMBHEXSH-UHFFFAOYSA-N 504.370 3.352 50 10 KGGE COc1cc(C=C2C(=O)N(CCOCCOC(C)=O)C(=O)C(C#N)=C2C)ccc1OCc1ccccc1 2314619764 FBEWAEZYPHIKSI-UHFFFAOYSA-N 504.539 3.446 50 10 KGGE O=C(CN(c1cccnc1)S(=O)(=O)c1ccccc1)NN=Cc1ccc(C=NNC(=O)CN(c2cccnc2)S(=O)(=O)c2ccccc2)cc1 254417052 PHYGUHWVQHHABK-UHFFFAOYSA-N 710.798 3.168 50 10 KGGE CC(=NOCC(=O)NN=C1C(=O)N(CN(C)C)c2ccc(Br)cc21)c1ccc(Br)cc1 254761776 HWZYSLQTPXNVKL-UHFFFAOYSA-N 551.239 3.338 50 10 KGGE CCOC(=O)C1CCN(c2nc3c(C)cccn3c(=O)c2C=C(C#N)S(=O)(=O)c2ccccc2)CC1 2296545963 DEQGLEDVDDBCOB-UHFFFAOYSA-N 506.584 3.121 50 10 KGGE O=C(CCCCCCCC(=O)NNC(=O)COc1ccc(Cl)cc1)NNC(=O)COc1ccc(Cl)cc1 100040494 JAGXJTVZJSSUMH-UHFFFAOYSA-N 553.443 3.477 50 10 KGGE COCc1c(Br)c(C)n(CC(=O)N/N=C/c2ccc(-c3ccc(C(=O)OC)cc3)o2)c(=O)c1C#N 103786323 BOEWVRPIZBFKEI-LUOAPIJWSA-N 541.358 3.134 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=NNC(=O)c3ccccc3[N+](=O)[O-])[C@]1(O)CC[C@H]2C1=CC(=O)OC1 263628561 CPYGLZSHOFZGRI-WQHBJAHOSA-N 567.639 3.023 50 10 KGGE Cc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C=NNC(=O)C(=O)NC(C)(C)C)o2)cc1 1084375907 PVKASJDLOBVPHP-UHFFFAOYSA-N 510.616 3.344 50 10 KGGE CC(=NNC(=O)c1ccccc1NS(=O)(=O)c1cccs1)c1ccc(OCC(=O)N(C)C)cc1 2297635226 QKPDRAOWFGXZJM-UHFFFAOYSA-N 500.602 3.170 50 10 KGGE CCOc1ccc(/C=C(\C#N)C(=O)Oc2ccc(/C=C(/C#N)C(=O)N3CCOCC3)cc2OC)cc1OC 207205885 KKLSOAUHROXPTI-VOKWCDJLSA-N 517.538 3.381 50 10 KGGE COC(=O)c1cccc(C(=O)NC(=S)NNC(=O)COc2ccc(C(C)(C)C)cc2Br)c1 10294219 TUULKDRVKWBCJE-UHFFFAOYSA-N 522.421 3.248 50 10 KGGE CC1=C(C#N)C(=O)N(C)C(=O)/C1=C\Nc1cccc2c(N/C=C3/C(=O)N(C)C(=O)C(C#N)=C3C)cccc12 100971703 RXMZRROQFFYBPR-VOKWCDJLSA-N 506.522 3.109 50 10 KGGE CC(C)(CCOc1c(I)cc(I)cc1I)C(=O)NN 396055376 ZLXXFNWKCVGXDT-UHFFFAOYSA-N 599.976 3.285 50 10 KGGE CCOc1ccc(C=NNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 1084609246 RDQALJMLWMUOOP-UHFFFAOYSA-N 511.600 3.444 50 10 KGGE CCOc1cc(C=C(C#N)C(=O)NCc2ccco2)ccc1OC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O 2314760365 NAHVTYBIBBXBNG-KRWDZBQOSA-N 513.506 3.492 50 10 KGGE COc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(C)c(I)c2)cc1I 100083451 OBUXAUXNHKGDPE-UHFFFAOYSA-N 595.200 3.162 50 10 KGGE Cc1nn(-c2ccccc2)c(N2CCCCC2)c1C=NNc1nc(S[C@H](C)C(=O)NNC(=O)C2CCC2)n[nH]1 1084378005 YSUNPXYMXVNEJI-GOSISDBHSA-N 550.693 3.163 50 10 KGGE CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1sc(Cl)cc1B(O)O 2320686404 JPRXJYLELMRQRT-QHCPKHFHSA-N 512.824 3.261 50 10 KGGE COc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccc(NC(=O)CC(C)C)cc1 9696134 OOSGVGDUXUVMLB-UHFFFAOYSA-N 507.410 3.392 50 10 KGGE COc1ccccc1C(=O)N/N=C1\CCCc2oc(C(=O)NNC(=O)c3ccc([N+](=O)[O-])cc3)c(C)c21 101600915 XBYNYCRERCWFGL-NLRVBDNBSA-N 505.487 3.050 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/NC(=O)c3cncc(Br)c3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 253530962 MOPFIQQNRVCYIT-LUGVDPPHSA-N 602.526 3.273 50 10 KGGE biogenic CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1ccc(B(O)O)c(C)c1 2289467818 ZBWLOHBTWXDANF-MYUZEXMDSA-N 500.404 3.244 50 10 KGGE Cc1ccc(C)c(OCC(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2Cl)c1 13979235 HCBPSAOGMBWWHR-UHFFFAOYSA-N 500.802 3.199 50 10 KGGE COc1ccc(Br)cc1C=NNC(=O)CCCSc1nnc(-c2ccccc2O)n1N 1084529179 HNKJADQBCBRPIY-UHFFFAOYSA-N 505.398 3.158 50 10 KGGE Cc1nnc([C@H](CC(=O)N[C@@H](CO)C(=O)Nc2ccc(SC#N)cc2)c2cccc(Br)c2)o1 1867033029 IUPQPQABGSWPNA-MOPGFXCFSA-N 530.404 3.352 50 10 KGGE O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)NNC(=O)COc1ccc(Br)cc1Cl 10450710 OZTFYDFCYZSZAL-QPJJXVBHSA-N 513.757 3.125 50 10 KGGE Cc1c(C(=O)NCCCN2CCOCC2)oc2c1/C(=N/NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)CCC2 40813403 UYZFVRJITMOFKJ-OVVQPSECSA-N 517.970 3.072 50 10 KGGE CCOc1cc(C=NNC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 254821909 PHRDVINHDKXSMP-UHFFFAOYSA-N 580.550 3.119 50 10 KGGE CN(C)C[C@@H](Br)CN(C)C(=O)c1ccc(Br)cc1I 2142291584 MUEGJJUHHLJDBN-SNVBAGLBSA-N 504.004 3.451 50 10 KGGE COc1ccc(N2C(=O)c3ccc(C(=O)NNC(=O)c4cccc(C(=O)NNC(=O)c5ccc6c(c5)C(=O)N(c5ccc(OC)cc5)C6=O)c4)cc3C2=O)cc1 164242184 ORDZCPLSUSSGML-UHFFFAOYSA-N 752.696 3.455 50 10 KGGE CCOC(=O)c1ccc(-c2ccc(/C=C3\C(=O)N(CCOCCOC(C)=O)C(=O)C(C#N)=C3C)o2)cc1 214436026 MZRVSLZOWPHBIC-JCMHNJIXSA-N 506.511 3.295 50 10 KGGE CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1sccc1B(O)O 2268638381 IRJFJFKOSJPHHS-GKVSMKOHSA-N 506.433 3.340 50 10 KGGE COc1ccc(C(=O)NCCCC(=O)N/N=C/c2cc(Br)c(OC)c(OC)c2)cc1OC 33959168 ZMUFXAJRRJALQZ-DHRITJCHSA-N 508.369 3.144 50 10 KGGE Cc1cc([N+](=O)[O-])cc2c1N(C)C(=O)C2=NNC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 254403180 MZXWRQAYGIPDMW-WEBAVAKISA-N 528.481 3.079 50 10 KGGE NNC(=O)c1sncc1COc1c(I)cc(Cl)cc1I 2173344491 RJFDPXIFFDOZFU-UHFFFAOYSA-N 535.532 3.188 50 10 KGGE CCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1Br 100136037 BXLLUIBLGIMOFA-UHFFFAOYSA-N 531.226 3.325 50 10 KGGE O=C(c1cc(I)ccc1Br)N1CCN2C[C@H](Br)C[C@@H]2C1 405277695 SRSNNPBMLGLHAT-MWLCHTKSSA-N 513.999 3.347 50 10 KGGE C[C@H](NC(=O)c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1ccc(SC#N)cc1 1866845047 VBTVVJGWAPHUIA-GOEBONIOSA-N 515.642 3.301 50 10 KGGE COc1ccc(C(=O)NNC(=S)NC(=O)COc2ccc(Cl)cc2Cl)cc1Br 12502434 UCWITWRGWUZUNP-UHFFFAOYSA-N 507.193 3.479 50 10 KGGE COc1cc(C=NNC(=O)CCCSc2nnc(-c3ccc(Br)cc3)n2N)c([N+](=O)[O-])cc1O 1084530477 YMSOTMBVFMPBPU-UHFFFAOYSA-N 550.395 3.066 50 10 KGGE COCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1cc(C)c(Cl)c(C)c1 100203183 HKLWHWPAXIZSSH-UHFFFAOYSA-N 544.855 3.459 50 10 KGGE CCCN1C(=O)/C(=N\NC(=O)CCCCC(=O)N/N=C2/C(=O)N(CCC)c3ccc(OC)cc32)c2cc(OC)ccc21 100870166 URDYZRSWDRHXIJ-DENOHBPFSA-N 576.654 3.118 50 10 KGGE C[C@H](OC(=O)CN1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)C(=O)c1cccc(Cl)c1 102531207 ZJSPIIMPGSCDAA-WIHUYKBSSA-N 547.627 3.232 50 10 KGGE CN(C)[C@@H]1CN(C(=O)c2cc(Br)ccc2I)C[C@H]1Br 2089920816 WVJKNQIDGKJYJG-ZYHUDNBSSA-N 501.988 3.203 50 10 KGGE O=C(C=Cc1cccc([N+](=O)[O-])c1)NC(=S)NNC(=O)COc1ccc(Br)cc1Cl 2313860786 OZTFYDFCYZSZAL-UHFFFAOYSA-N 513.757 3.125 50 10 KGGE CCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(C(=O)OCC)cc2)cc1Br 100184850 QEHDSLMURVIDQW-UHFFFAOYSA-N 538.420 3.129 50 10 KGGE CCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(OC(C)C)c(Br)c2)cc1 100199521 LOXKKATWUVXAKW-UHFFFAOYSA-N 538.420 3.128 50 10 KGGE N#C/C(C(=O)NN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)=C(\O)c1ccc([N+](=O)[O-])cc1 102042175 GPBDFTBKFDEOPP-GURSXYJVSA-N 506.474 3.311 50 10 KGGE C[C@@H](CCCCCI)NS(=O)(=O)C[C@](C)(F)CN1C(=O)c2ccccc2C1=O 2054154618 LKDZKWMOZXQGQW-IFXJQAMLSA-N 524.396 3.314 50 10 KGGE CCS(=O)(=O)N(CC(=O)N(Cc1ccc(C)cc1)C1CCN(C(=O)[C@H](C)Cl)CC1)CC(C)C 34909896 HZWIWFLWHDVZNI-FQEVSTJZSA-N 500.105 3.250 50 10 KGGE COCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccccc2I)cc1Br 100201704 YCPWGNSIWGNKHL-UHFFFAOYSA-N 578.226 3.028 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccncc2)oc2c1/C(=N/NC(=O)c1ccc(Br)cc1)CCC2 101065529 DJBTVCORABWYAZ-YZSQISJMSA-N 510.348 3.291 50 10 KGGE Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nnc(SCC(=O)NNc2ccc(F)cc2)[nH]1 253575769 UZZDTZGRNSWFND-DHRITJCHSA-N 508.587 3.185 50 10 KGGE O=C(CC(=O)NN=Cc1ccc(F)c(Br)c1)NN=Cc1ccc(F)c(Br)c1 254823265 BGZGGQWQQAQGPK-UHFFFAOYSA-N 502.113 3.480 50 10 KGGE CCOc1cc(C=NNC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)ccc1O 1084435502 YCDMPQKIKQPDPB-UHFFFAOYSA-N 510.410 3.104 50 10 KGGE N#CC(=CN1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 2324610143 VJTLHVBJORLFED-UHFFFAOYSA-N 555.704 3.334 50 10 KGGE O=C(NCC(F)(F)C(F)(F)CI)c1ccc(I)c(O)c1 2361687192 OMPANAHCZVMTCI-UHFFFAOYSA-N 516.998 3.432 50 10 KGGE CCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(OCCOc3ccccc3)cc2)cc1 14039681 JIGVWHJPWYNZAW-UHFFFAOYSA-N 506.584 3.442 50 10 KGGE COc1cc(C=NNC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)ccc1OCC(N)=O 254408446 VZLIPUFLQAIVBI-UHFFFAOYSA-N 516.583 3.049 50 10 KGGE Cc1c(C(=O)NCCCN2CCOCC2)oc2c1C(=NNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)CCC2 1772748958 UYZFVRJITMOFKJ-UHFFFAOYSA-N 517.970 3.072 50 10 KGGE O=C(c1cc(I)ccc1Br)N1C[C@H](Br)[C@@H]2COC[C@@H]21 2102179996 GIZVKTJMHJWEGO-DLOVCJGASA-N 500.956 3.288 50 10 KGGE Cc1cccc(OCC(=O)NC(=S)NNC(=O)COc2ccc3ccccc3c2Br)c1 12503093 KAUCHNJVIDZSNI-UHFFFAOYSA-N 502.390 3.390 50 10 KGGE CCCN(CC(=O)N(Cc1ccccc1)C1CCN(C(=O)CCl)CC1)S(=O)(=O)c1ccccc1 34910123 PETHYYJGHYMUOC-UHFFFAOYSA-N 506.068 3.346 50 10 KGGE CCn1c(CNc2ccc(I)cc2)nnc1SCC(=O)NN=Cc1cc(OC)ccc1O 252590703 AVAXUEHGAVHTHC-UHFFFAOYSA-N 566.425 3.471 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2cc(OC)c(OC)c(OC)c2)S(=O)(=O)c2ccccc2)c(OC)c1 1084034395 QONBXLRXESQXLV-UHFFFAOYSA-N 543.598 3.075 50 10 KGGE COc1cc(C=NNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)ccc1O 1084041922 XEIAVLBNMBIGRD-UHFFFAOYSA-N 501.992 3.438 50 10 KGGE Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N/N=C/[C@]34CC[C@@H](O)C[C@]3(O)CC[C@@H]3[C@@H]4CC[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@@]34O)C2)cc1 169682251 KLYYCWJVKBHYCS-SNVWQEEHSA-N 683.868 3.211 50 10 KGGE biogenic Nn1c(SCC(=O)NN=Cc2cc(Br)c(O)c(Br)c2)nnc1-c1cccc([N+](=O)[O-])c1 1084604179 KDGFKONUPOENMX-UHFFFAOYSA-N 571.211 3.040 50 10 KGGE CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1ccc(B(O)O)cc1F 2285184211 JPRHTMPSRHINHI-QLXKLKPCSA-N 504.367 3.075 50 10 KGGE COc1ccc(/C(C)=N/NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2N)c(OC)c1 58991371 WZMYFJFHOAHYML-FSJBWODESA-N 505.398 3.071 50 10 KGGE O=C(CSc1nnc(N/N=C/c2ccccc2OCc2cccc(Br)c2)[nH]1)NNC(=O)C(F)(F)F 104441065 MHWKZJLUSSPSRT-YCPBAFNGSA-N 572.367 3.394 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/NC(=O)Cc3ccccc3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 253530935 JESBVNUXTAATBJ-CBIXTCJXSA-N 536.669 3.044 50 10 KGGE biogenic O=C(CSc1n[nH]c(NN=Cc2ccc(OCc3ccccc3)cc2)n1)NNC(=O)c1ccccc1 1084526570 OPAMEXJBWRBWBX-UHFFFAOYSA-N 501.572 3.383 50 10 KGGE O=C(c1cc(Br)ccc1I)N1C[C@H](Br)[C@H]2COC[C@@H]21 2102179308 AWGTXKADOFPCQX-SCVCMEIPSA-N 500.956 3.288 50 10 KGGE CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)[C@@H](CCCCNC(=O)CCSS(C)(=O)=O)C(=O)OC(C)(C)C 72131283 SGVBCCGPNWYRGM-IBGZPJMESA-N 596.809 3.052 50 10 KGGE in-vitro CC(C)COc1ccc(C(=O)NC(=S)NNC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1Br 100314064 PLNMDHHYOLFVGA-SFHVURJKSA-N 547.475 3.168 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccccc2[N+](=O)[O-])oc2c1/C(=N/NC(=O)c1cncc(Br)c1)CCC2 101113163 WLQZDDLFJVUNSZ-WGOQTCKBSA-N 555.345 3.199 50 10 KGGE O=C(N/N=C1/C(=O)N(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c2ccc(Br)cc21)c1ccc(F)cc1 195812049 YAIKEVIXMKMQOU-GHCLTFHUSA-N 564.415 3.307 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2ccc(OC3CSC3)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 1084209030 FOXJLUIRFFCSET-UHFFFAOYSA-N 586.648 3.452 50 10 KGGE CCCC[C@H](NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccc(SC#N)cc1 1866907962 CAIVEQJKXVTJMV-RSXGOPAZSA-N 569.753 3.496 50 10 KGGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCC(CBr)(C(F)F)CC1 2289963785 PNZDKQKLFLQWCG-GOSISDBHSA-N 511.360 3.083 50 10 KGGE Cc1cc(Br)cc(Br)c1OCC(=O)NNC(=S)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 100077766 XUEYKAGDGCOVQS-UHFFFAOYSA-N 591.194 3.051 50 10 KGGE CCOc1cc(/C=N\NC(=O)CC(=O)N/N=C\c2cc(Br)c(O)c(OCC)c2)cc(Br)c1O 100869641 QJCRPIFGXFAMFV-OASZVOALSA-N 586.237 3.411 50 10 KGGE Nn1c(SCCCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)nnc1-c1ccccc1Br 104767636 BWASFNXHBXPIIO-SSDVNMTOSA-N 520.369 3.058 50 10 KGGE COc1cc(C(=O)NCC(=O)NN=Cc2ccc(OC(=O)c3ccccc3C)cc2)cc(OC)c1OC 254396018 FIPMYPOYPACFOT-UHFFFAOYSA-N 505.527 3.120 50 10 KGGE COc1cccc(C=NNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)c1OC 254825224 UIKBGOBNHLUCJG-UHFFFAOYSA-N 524.599 3.003 50 10 KGGE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NC[C@]1(CBr)C[C@H]1C(F)(F)F 2192576317 OGMWKKGMHTYLSN-RDTXWAMCSA-N 511.360 3.192 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCCCS(=O)(=O)N1CCC(CI)CC1 2316803401 JRQRDZJNYAPUSV-UHFFFAOYSA-N 518.417 3.320 50 10 KGGE COc1ccc(C=NNC(=O)C2=NO[C@H](Cc3c(Br)c(OC)c4c(c3OC)OCO4)C2)cc1 15085980 YOJBKNJXKVIMJY-CQSZACIVSA-N 520.336 3.041 50 10 KGGE Nc1c(NNC(=O)COc2ccc(Cl)cc2Cl)ncnc1N1CCN(c2ccccc2F)CC1 40795539 RUMNQRLWEWWBGN-UHFFFAOYSA-N 506.369 3.353 50 10 KGGE CCOc1cc(/C=C(/C#N)S(=O)(=O)c2ccc(Br)cc2)ccc1OCC(=O)N1CCOCC1 102898378 GODVGKMJKZYRLL-MOSHPQCFSA-N 535.416 3.424 50 10 KGGE COc1ccc(Cl)cc1NC(=O)/C(C#N)=C\Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 217164825 UHGPXEXZLKNPBM-YPKPFQOOSA-N 511.387 3.481 50 10 KGGE COc1ccc(C=NNC(=O)Cn2cc(Br)c([N+](=O)[O-])n2)cc1CSc1ccccn1 252624902 PXUTWRFHIDEVGO-UHFFFAOYSA-N 505.354 3.400 50 10 KGGE COc1cc(C(C)=NNC(=O)c2c(C)nnn2-c2nonc2N)ccc1OCc1cccc2ccccc12 254386454 SRQCROFBLGPMPB-UHFFFAOYSA-N 512.530 3.436 50 10 KGGE C[C@@H](C(=O)NNS(=O)(=O)c1ccc(Cl)c(Cl)c1)n1cnc2sc3c(c2c1=O)CC[C@@H](C)C3 1860770577 OGYGSACVBJGHQV-MNOVXSKESA-N 515.444 3.460 50 10 KGGE CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1ccccc1B(O)O 2285020104 SCPREJZRINZMSC-HHHXNRCGSA-N 500.404 3.278 50 10 KGGE N#CC(=Cc1ccc(OC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1)C(=O)NCc1ccco1 2314760164 ITQXFCNYIICFIV-UHFFFAOYSA-N 514.450 3.003 50 10 KGGE Nn1c(SCC(=O)N/N=C/c2cccc(Cl)c2Cl)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 58989693 FTBLWUQSEUXWSD-QPSGOUHRSA-N 511.307 3.025 50 10 KGGE O=C(COc1ccc(Br)cc1Br)NNC(=S)NC(=O)COc1ccccc1Cl 100083057 PYECQQUGRLFLJX-UHFFFAOYSA-N 551.644 3.345 50 10 KGGE COc1cc(C=NNC(=O)CN2CCOCC2)cc(I)c1OCc1ccc(Cl)cc1 1084641122 SVLGIZFVHZLOFY-UHFFFAOYSA-N 543.789 3.315 50 10 KGGE CSCC[C@@H](NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccc(SC#N)cc1 1866909404 QLJAIZRSUDZGBO-UKILVPOCSA-N 587.793 3.059 50 10 KGGE O=C1CC(c2cc(I)cc(I)c2I)CC(=O)O1 1951783333 IIBFFWYJSHHFBZ-UHFFFAOYSA-N 567.886 3.448 50 10 KGGE Nn1c(SCCCC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)nnc1-c1ccccc1Br 58986795 ZKFKYILHSXPWTI-WSDLNYQXSA-N 504.370 3.352 50 10 KGGE O=C(NNc1ncnc(NNC(=O)C(c2ccccc2)c2ccccc2)c1[N+](=O)[O-])c1ccccc1[N+](=O)[O-] 101492579 GIUUXACZEQPTAQ-UHFFFAOYSA-N 528.485 3.325 50 10 KGGE O=C(NN=Cc1sc(N2CCOCC2)nc1-c1ccccc1)c1cccc(S(=O)(=O)N2CCCC2)c1 254447952 FQEQFDVHSZPCQG-UHFFFAOYSA-N 525.656 3.195 50 10 KGGE [N-]=[N+]=N[C@]1(CI)O[C@H](n2ccc(O)nc2=O)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 256003283 TYFCRBNYVYTFCX-CROMWVBPSA-N 603.329 3.371 50 10 KGGE CC(=O)O[C@H]1[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1083817559 PNWMRJFXDHQSLQ-FADBTOOJSA-N 504.649 3.262 50 10 KGGE O=C(O)COc1c(Br)cc(C=NNC(=O)CC[C@@H](O)c2ccccc2)cc1I 1084371911 YKWUDMQEUMPVFJ-MRXNPFEDSA-N 561.170 3.481 50 10 KGGE O=C(CCN1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S)NNC(=O)c1ccc(Br)cc1 2295927463 PVWAWLWFJXTXGT-UHFFFAOYSA-N 534.413 3.230 50 10 KGGE O=S1(=O)C[C@H](I)[C@H](OCc2cc(Br)cc(Br)c2)C1 2315454232 UUUFUNZOTMCTQP-WDEREUQCSA-N 509.985 3.329 50 10 KGGE COc1cc(/C=N/NC(=O)CCCNC(=O)c2ccccc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 33959052 HXTLQEPMMMYKRP-OGLMXYFKSA-N 504.499 3.483 50 10 KGGE Cc1cc(OCC(=O)NNC(=O)CCCC(=O)NNC(=O)COc2cc(C)c(Cl)c(C)c2)cc(C)c1Cl 100091609 PADSPRXLVSWTHY-UHFFFAOYSA-N 553.443 3.150 50 10 KGGE COc1ccc(C(=O)NNC(=S)NC(=O)/C=C/c2ccccc2Cl)cc1I 100096969 ZBZXXUMMAIMFPP-VQHVLOKHSA-N 515.760 3.302 50 10 KGGE NNC(=O)c1occc1COc1c(I)cc(Cl)cc1I 383854355 WSANBGXMIMQDDL-UHFFFAOYSA-N 518.476 3.325 50 10 KGGE O=C(CNC(=O)c1ccccc1O)NN=Cc1cc(Br)ccc1OC(=O)C=Cc1ccco1 2295914119 WEXVUGIGQBDHQT-UHFFFAOYSA-N 512.316 3.247 50 10 KGGE O=C(CCCNC(=O)c1cccc([N+](=O)[O-])c1)N/N=C\c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 34982068 JSFDGYHFSOUIHB-YUMHPJSZSA-N 519.470 3.383 50 10 KGGE COc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccc(C)cc1Br 100228328 RFPUXPAKMRDRLB-UHFFFAOYSA-N 531.226 3.243 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccc(F)cc2)oc2c1/C(=N/NC(=O)Cc1ccc([N+](=O)[O-])cc1)CCC2 101607159 BGGOXPADWNYCIB-ZXVVBBHZSA-N 507.478 3.109 50 10 KGGE COc1ccc(C(=O)NC(=S)NNC(=O)[C@@H](C)Oc2ccc(C)c(C)c2)cc1I 100272468 FIKLYRIZFRZIFK-CYBMUJFWSA-N 527.384 3.020 50 10 KGGE C=CCn1c(CNc2ccc(Cl)cc2)nnc1S[C@@H](C)C(=O)NN=Cc1cnn(CCOC)c1 1084624492 RKYWJINADBTBNP-INIZCTEOSA-N 503.032 3.203 50 10 KGGE O=S(=O)(CI)Nc1ccc(Br)c(I)c1 1884478085 PNOSQDBPFVYGOT-UHFFFAOYSA-N 501.909 3.188 50 10 KGGE O=C(OCc1ccccc1)N1C[C@H](CI)O[C@@H](CI)C1 118651940 MYBQOGMLRAPBFM-STQMWFEESA-N 501.102 3.263 50 10 KGGE O=S1(=O)C[C@H](Br)[C@H](OCc2ccc(I)c(Br)c2)C1 2325376973 PVLJUXMEQPJLNY-GXSJLCMTSA-N 509.985 3.131 50 10 KGGE Cc1cc(Br)cc(Br)c1OCC(=O)NNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1 100076498 WBZIGMHUGBDFOP-UHFFFAOYSA-N 546.197 3.143 50 10 KGGE COc1ccc2c(c1)/C(=N\NC(=O)CCCC(=O)N/N=C1/C(=O)N(CC(C)C)c3ccc(OC)cc31)C(=O)N2CC(C)C 100870243 MJIOXVKMGPKKNJ-FFUAXAOHSA-N 590.681 3.220 50 10 KGGE O=C(CI)NC(NC(=O)CI)c1ccc(OCc2ccccc2)cc1 100917279 FOIROHMNNVEPSI-UHFFFAOYSA-N 564.161 3.367 50 10 KGGE O=C(CNC(=O)c1ccc2c(c1)OCCO2)NN=Cc1cc(Br)ccc1OC(=O)/C=C\c1ccco1 252589197 AIJACDHJPZZMNN-LUFQTQBYSA-N 554.353 3.312 50 10 KGGE COc1ccc(C(=O)NCC(=O)NN=Cc2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1OC 254764568 QSXPXQXJJASFEG-UHFFFAOYSA-N 523.458 3.193 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=NNC(=O)Cc3ccccc3)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 254765270 JESBVNUXTAATBJ-QCYRITFJSA-N 536.669 3.044 50 10 KGGE O=C(NN=Cc1ccc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)C(=O)NN=Cc1ccc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 254896872 YQTVVZHTEYPUMF-UHFFFAOYSA-N 714.516 3.358 50 10 KGGE COc1ccc(OC)c(NC(=O)C(=O)NN=Cc2ccc(OCC(=O)N[C@@H](C)c3ccccc3)cc2)c1 725397148 QUOPMMOTQHSHQC-SFHVURJKSA-N 504.543 3.049 50 10 KGGE CO[C@H]1C[C@@H](O[C@@H]2[C@H](O)C[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]5[C@H]4C[C@@H](O)[C@]4(C)[C@H](C6=CC(=O)OC6)CC[C@]54O)C3)O[C@@H]2Cl)O[C@H](C)[C@@H]1O[C@@H]1C[C@H](O)[C@@H](O)[C@@H](C)O1 1082872773 VYRQXURTIBZLAW-ZURVLPKRSA-N 815.394 3.049 50 10 KGGE CCOc1cc(/C=C(\C#N)C(=O)N2CCN(c3ccccc3)CC2)cc(I)c1OCC(=O)OC 1084517827 NQUICGVOOOERBJ-CPNJWEJPSA-N 575.403 3.497 50 10 KGGE Cc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C=NNC(=O)C(=O)NC3CCCC3)o2)cc1 1084635106 PJNVQLAQLGTPKL-UHFFFAOYSA-N 522.627 3.488 50 10 KGGE COCCOc1ccc(Br)cc1C(=O)NNC(=O)c1ccc(OC)c(Br)c1 14662582 JTGCOIMCRZRFTM-UHFFFAOYSA-N 502.159 3.320 50 10 KGGE O=C(Cn1cnc2scc(-c3ccccc3)c2c1=O)NNS(=O)(=O)c1ccc(Cl)c(Cl)c1 1860770470 JRCZMXNQCJIKRQ-UHFFFAOYSA-N 509.396 3.442 50 10 KGGE COc1ccc2cc(C(=O)N3CCC(C(=O)NCCCOC(=O)/C(C#N)=C\c4ccc(N(C)C)cc4)CC3)c(=O)oc2c1 504082601 QDKDBMCYKUCRRV-ULJHMMPZSA-N 586.645 3.376 50 10 KGGE COC(=O)[C@@H](c1cccc(Cl)c1)N1CC[C@H](SSCC[C@H](NC(C)=O)C(=O)O)/C(=C\C(=O)O)C1 575627323 QSUYEXUNTZSJQT-JCHRQXLOSA-N 531.052 3.000 50 10 KGGE in-vitro COc1ccc(NC(=O)C(=O)NN=Cc2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)c(OC)c1 1084160059 UNQBMBRLRMVFQJ-UHFFFAOYSA-N 510.934 3.464 50 10 KGGE COc1ccc2c(c1)C(=NNC(=O)CC(=O)NN=C1C(=O)N(CCC(C)C)c3ccc(OC)cc31)C(=O)N2CCC(C)C 1772719839 BOJCPZPMRLYENW-UHFFFAOYSA-N 590.681 3.220 50 10 KGGE CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@H](O)[C@H]3O[C@@H](c4ccc(OC)cc4)O[C@@H]23)N(C)C1 1776010031 YJMGLQNIAMOTBS-CXGSGKQSSA-N 543.126 3.159 50 10 KGGE CN(C)CCCN1C(=O)c2ccc(C(=O)N[C@H](Cc3ccc(O)cc3)C(=O)Nc3ccc(SC#N)cc3)cc2C1=O 1866608044 BVKHRXCCZIBCAR-AREMUKBSSA-N 571.659 3.493 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1[C@@H](CBr)C[C@H]2CCCC[C@H]21 2358965766 HTQUTEUSYMCAFX-YOZRSPHLSA-N 501.418 3.369 50 10 KGGE COc1ccc(C(=O)Nc2ccccc2C(=O)N[C@@H](C)C(=O)NNC(=O)CSc2nc3ccccc3o2)cc1 8440171 KINCMYZNJMQWLH-INIZCTEOSA-N 547.593 3.147 50 10 KGGE Cc1cc(Br)cc(Br)c1OCC(=O)NNC(=O)[C@@H](C)Oc1ccccc1[N+](=O)[O-] 100148154 RBGDOXAKUQHXCX-LLVKDONJSA-N 531.157 3.422 50 10 KGGE CN1CCN(CN2C(=O)C(=NNC(=O)CSc3nc4ccccc4s3)c3cc(Br)ccc32)CC1 254302304 CIFSLVHJONKVAZ-UHFFFAOYSA-N 559.515 3.223 50 10 KGGE COc1cc(C=C(C#N)C(=O)N2CCN(c3ccccc3)CC2)c(Br)cc1OCC(=O)O 2313568079 QXQPLBRQMOKAGU-UHFFFAOYSA-N 500.349 3.177 50 10 KGGE COc1cc2[nH]c(C(=O)O)c(C=NNC(=O)COc3ccc(C(=O)NCc4ccccc4)cc3)c2cc1OC 2321698176 ZZMKZWOEBKVPMD-UHFFFAOYSA-N 530.537 3.342 50 10 KGGE O=C(NNc1ncnc(Nc2ccc(I)cc2)c1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1 101490029 MGPSOTCZEFKDFB-UHFFFAOYSA-N 521.231 3.398 50 10 KGGE C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CI 118912904 KKOUPNKAJNZCGM-CXSFZGCWSA-N 502.364 3.338 50 10 KGGE COCc1c(Br)c(C)n(CC(=O)NN=Cc2ccc(-c3ccc(C(=O)OC)cc3)o2)c(=O)c1C#N 1083885802 BOEWVRPIZBFKEI-UHFFFAOYSA-N 541.358 3.134 50 10 KGGE OB(O)c1cc(Br)cnc1Oc1c(I)cc(Cl)cc1I 2240310394 ZIRTYOJUAYJAPI-UHFFFAOYSA-N 580.150 3.179 50 10 KGGE CC[C@@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](C)c1ccc(B(O)O)cc1 2283985627 LPPWOEJPOZQFAL-DRGJWEBESA-N 500.404 3.497 50 10 KGGE CCOC(=O)C1=c2s/c(=C/c3ccc(Br)cc3)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccc(Br)cc1 102808628 TXAXKSVRPNHHRV-MVDPLZLPSA-N 587.293 3.426 50 10 KGGE COc1cccc(NC(=O)COc2ccc(C=NNC(=O)C(=O)N[C@@H](C)c3ccccc3)cc2OC)c1 254744098 OZIAZWIDAOISDO-SFHVURJKSA-N 504.543 3.049 50 10 KGGE Nc1nc(CCCl)nc(Nc2cc(I)cc(I)c2)n1 690418442 CGCGCRIRGRXMFV-UHFFFAOYSA-N 501.497 3.188 50 10 KGGE CC(=NNC(=O)CCCSc1nnc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1N)c1ccc(F)cc1 1084386173 HUUXUSNELZFYHQ-UHFFFAOYSA-N 502.488 3.027 50 10 KGGE CCOc1ccc(C=CC(=O)NNC(=O)[C@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](C)C4)cc1OC 2325886261 ZLBPQXXZDMURFY-CVEARBPZSA-N 510.616 3.412 50 10 KGGE COc1ccc(C(=O)NNC(=S)NC(=O)COc2ccc(Br)c(C)c2)cc1Br 100081911 GKUMYLZPCNKYJS-UHFFFAOYSA-N 531.226 3.243 50 10 KGGE CCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccc(OC)c(I)c1 100195872 UYBIEMVQILIGOP-UHFFFAOYSA-N 578.226 3.410 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCNS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282507042 BBYIFAFOHWIHBH-UHFFFAOYSA-N 538.588 3.373 50 10 KGGE CCOc1ccc(/C=C(/C#N)C(=O)Oc2ccc(/C=C(\C#N)C(=O)N3CCOCC3)cc2OC)cc1OC 207205843 KKLSOAUHROXPTI-MGAWAESESA-N 517.538 3.381 50 10 KGGE COC(=O)COc1cccc(C=NNC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)c1 725390883 ATCRLGAGSUGPPP-UHFFFAOYSA-N 513.547 3.032 50 10 KGGE CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)[C@@H](C)c1nscc1B(O)O 2285030499 KHSQMSCGFRXWEM-XDHUDOTRSA-N 521.448 3.296 50 10 KGGE O=C(COc1ccc(Cl)cc1)NNC(=S)NC(=O)COc1ccc(Br)cc1Br 100080700 YWLHDORKLXQGFD-UHFFFAOYSA-N 551.644 3.345 50 10 KGGE COc1cc(/C=N/NC(=O)CCCNC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 100869596 FNJZQDCCBJVMET-LQKURTRISA-N 549.496 3.391 50 10 KGGE C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 253624555 ZNQOPMBNBKGFCU-MHOAZKRLSA-N 556.656 3.325 50 10 KGGE CC(C)[Si]1(C(C)C)OC[C@@H]2O[C@H](n3cnc4c(O)nc(N)nc43)[C@@H](O)[C@H]2O[Si](C(C)C)(C(C)C)O1 256578162 CWVNMKRKFJYCCC-DBSRCYSRSA-N 525.755 3.329 50 10 KGGE CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NN=Cc2cc(C)n(-c3ccccc3Cl)c2C)cc1 1083999801 QSXHSSHJVXGLSW-UHFFFAOYSA-N 516.023 3.477 50 10 KGGE Cc1nn(-c2ccccc2)c(N(C)C)c1C=NNC(=O)CNc1ccc(I)cc1 1084015373 DESJTTGCIOMHAG-UHFFFAOYSA-N 502.360 3.414 50 10 KGGE O=C1c2ccccc2C(=O)N1CCCCCCS(=O)(=O)N1C[C@H](Br)[C@@H](Br)C1 2301106429 JZFCHNHENURIGF-HOTGVXAUSA-N 522.259 3.015 50 10 KGGE O=C(CCCO)N/N=C/C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@H]12 105434050 JRNMOFDMVBWKMH-ZWDGUXALSA-N 524.533 3.020 50 10 KGGE COC(=O)Oc1ccc(C=NNC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1OC 1084096953 WTAGUXSWCAWYFZ-UHFFFAOYSA-N 602.578 3.111 50 10 KGGE CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1ccc(B(O)O)cc1F 2285180641 JPRHTMPSRHINHI-QLXKLKPCSA-N 504.367 3.075 50 10 KGGE C/C(=N\NC(=O)CN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21)c1c(O)cc(C)oc1=O 606631173 DCCJIRAOFGDDDP-RWPZCVJISA-N 537.370 3.141 50 10 KGGE CS(=O)(=O)N(CC(=O)NN=Cc1ccc(OCC(=O)NCCc2ccccc2)cc1)c1ccccc1Br 1083907028 OTRHNCGCRSCSLO-UHFFFAOYSA-N 587.496 3.103 50 10 KGGE COC(=O)COc1cccc(C=NNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)c1 1084058463 XIVRNSLPYSZNKB-UHFFFAOYSA-N 513.547 3.032 50 10 KGGE C[C@H](NC(=O)COc1ccc(C=NNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1)c1ccccc1 1084166963 IRADNYFKMWQVDG-IEWVHIKDSA-N 689.816 3.157 50 10 KGGE O=C(c1ccc(I)c(Br)c1)N1C[C@H]2C[C@@]1(CBr)CO2 2094646333 FYDGXIBBSWMCSD-NOZJJQNGSA-N 500.956 3.432 50 10 KGGE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NC[C@@]1(CBr)C[C@H]1C(F)(F)F 2192576315 OGMWKKGMHTYLSN-KDOFPFPSSA-N 511.360 3.192 50 10 KGGE CCOc1cc(/C=N/NC(=O)CCCNC(=O)c2cc(OC)c(OC)c(OC)c2)cc(Br)c1O 100869660 OCLMGXKDWMOPLP-LGJNPRDNSA-N 538.395 3.240 50 10 KGGE CCOc1ccc([C@H](O)CCC(=O)NN=Cc2cc(OC)c(OCC(=O)OC)cc2Br)cc1 1084310779 PHYZNQVCXSKAGJ-LJQANCHMSA-N 523.380 3.372 50 10 KGGE O=C(CN1CCOCC1)N/N=C/c1cc(Br)c(OCc2ccc3c(c2)OCO3)c(I)c1 103864538 SBOWXZRTBPONMK-YSURURNPSA-N 602.223 3.144 50 10 KGGE Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O 195758552 KZKYYGSZDVZKNJ-NTWACIBNSA-N 603.887 3.064 50 10 KGGE COc1ccc(C=NNC(=O)CNS(=O)(=O)c2ccc(Cl)cc2)cc1CSc1ccccn1 725274227 DUKJNGRDYKRXGY-UHFFFAOYSA-N 505.021 3.465 50 10 KGGE COc1ccc(Br)cc1C=NNC(=O)CCCSc1nnc(-c2cccc([N+](=O)[O-])c2)n1N 1084032043 IGUAOWIJMXEQRH-UHFFFAOYSA-N 534.396 3.361 50 10 KGGE CC[C@](C)(NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccc(SC#N)cc1 1866909215 PDLOTAISLYTDLH-HOFKKMOUSA-N 555.726 3.106 50 10 KGGE CC1=C(C#N)C(=O)N(C)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(S(=O)(=O)N(C)C)cc1 101332190 JPWFNUGHQNWXBV-HYARGMPZSA-N 501.568 3.012 50 10 KGGE O=C(NN=Cc1ccc(-c2ccc3c(c2)COC3=O)o1)C(=O)NN=Cc1ccc(-c2ccc3c(c2)COC3=O)o1 254384615 CCIPBXNEWBDPKX-UHFFFAOYSA-N 538.472 3.148 50 10 KGGE CC(C)CN(C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CCl)C(C)(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 725442960 IVSKLMCZVIXALA-RMTZWNOUSA-N 611.161 3.100 50 10 KGGE O=C(Cc1ccccc1)NN=C1C(=O)N(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c2ccc(Br)cc21 2297748105 SYHOOJJUBOURAZ-UXHICEINSA-N 560.452 3.097 50 10 KGGE O=S1(=O)C[C@H](OCc2cc(I)ccc2Cl)[C@@H](I)C1 2327241116 XWRUUSSOMJLXHL-QWRGUYRKSA-N 512.534 3.062 50 10 KGGE O=C(CN1C(=O)/C(=N/NC(=O)c2ccccc2[N+](=O)[O-])c2cc(Br)ccc21)Nc1ccccc1 799412 FJCGKBWOIFBJHP-YYADALCUSA-N 522.315 3.477 50 10 KGGE COc1ccc2c(c1)/C(=N/NC(=O)CNC(=O)c1ccccc1Br)C(=O)N2CCC(C)C 38180411 BCZVVWCNYCZQSL-MEFGMAGPSA-N 501.381 3.101 50 10 KGGE CC(C)CCOc1ccc(C(=O)NC(=S)NNC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)cc1Br 100318721 BNAPJCZQIHTCQM-MRXNPFEDSA-N 551.463 3.151 50 10 KGGE COc1cc(/C=N/NC(=O)CCC(=O)Nc2ccc(I)cc2C)c(O)c([N+](=O)[O-])c1 103533921 GJOJLSAIKBAUFJ-UFFVCSGVSA-N 526.287 3.091 50 10 KGGE O=C(CSc1n[nH]c(NN=Cc2cccc(Br)c2)n1)NNC(=O)c1ccc(Cl)cc1 1083850829 GFYMEYBAUWKIGR-UHFFFAOYSA-N 508.789 3.220 50 10 KGGE CCOc1ccccc1C=NNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1 1084028527 URZVZEUWEARJHH-UHFFFAOYSA-N 525.627 3.486 50 10 KGGE CC[C@@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(OC)cc1B(O)O 2283973014 TXMIEELKBNNJAI-QUGAMOGWSA-N 502.376 3.267 50 10 KGGE CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](C)c1ccc(B(O)O)cc1 2285035687 JXVSGGCKSGWEST-WINIVTDRSA-N 500.404 3.497 50 10 KGGE CCOC(=O)c1ccc(N2C(=O)/C(=C/NNC(=O)COc3cccc(F)c3)c3ccccc3C2=O)cc1 38183793 GRNLXDGTPFRJRU-HZHRSRAPSA-N 503.486 3.230 50 10 KGGE COc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(C)c(Br)c2)cc1I 100081749 LCVUSTLRPVIDCA-UHFFFAOYSA-N 548.200 3.320 50 10 KGGE O=C(COc1ccc(Br)cc1Cl)NNC(=S)NC(=O)CCC(=O)OCCc1ccccc1 100126287 LQFDAVUILSKNMI-UHFFFAOYSA-N 542.839 3.069 50 10 KGGE COc1ccc(OC)c(C=NNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)c1 725383890 JZZDRSKZMFIQKM-UHFFFAOYSA-N 538.626 3.046 50 10 KGGE N#Cc1ccccc1COc1c(Br)cc(C=NNC(=O)CN2CCOCC2)cc1I 1083963549 IWPGHXIWEOHMSI-UHFFFAOYSA-N 583.224 3.287 50 10 KGGE O=C(NS(=O)(=O)c1ccc(CCNC(=O)c2cccc(F)c2)cc1)Oc1ccc([N+](=O)[O-])cc1F 1859003081 AIVQVFDMNBWUGV-UHFFFAOYSA-N 505.455 3.323 50 10 KGGE CC[C@@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1scc(C)c1B(O)O 2268639804 RZDJPJPUUHOVTN-PUAOIOHZSA-N 506.433 3.306 50 10 KGGE CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](C)c1ccc(B(O)O)cc1 2285016931 JXVSGGCKSGWEST-WINIVTDRSA-N 500.404 3.497 50 10 KGGE Cc1ccc(S(=O)(=O)Oc2ccc(C=NNC(=O)C(=O)NN=Cc3ccc(OS(=O)(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3)cc2)cc1[N+](=O)[O-] 254438717 DFAFXNOGGXDMEF-UHFFFAOYSA-N 724.686 3.256 50 10 KGGE C[C@@H]1[C@H](OC(=O)CCC(=O)NCCc2ccc(O)c(O)c2)O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@H]1[C@@]24OO3 254555812 LBQUZEGPLOWJBH-UTWMFWIFSA-N 519.591 3.288 50 10 KGGE CCOC(=O)C1=c2sc(=Cc3ccc(SC)cc3)c(=O)n2C(N)=C(C#N)[C@H]1c1ccc(SC)cc1 254845478 VMZFRDYMBJQAHK-OAQYLSRUSA-N 521.689 3.344 50 10 KGGE [N-]=[N+]=N[C@]1(CI)O[C@H](n2ccc(O)nc2=O)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 256003286 TYFCRBNYVYTFCX-QPXQOZNCSA-N 603.329 3.371 50 10 KGGE O=C(NNc1ncnc(N2CCN(c3ccccc3F)CC2)c1[N+](=O)[O-])c1ccc(Br)cc1 40657905 FHJAGHSNIGBUMP-UHFFFAOYSA-N 516.331 3.370 50 10 KGGE O=C(O)COc1c(I)cc(/C=N\NC(=O)CC[C@H](O)c2ccccc2)cc1I 100453007 MOEJPHFZBGKVGT-HNJRTNGCSA-N 608.170 3.323 50 10 KGGE COc1ccc(C2=C(C#N)C(=O)N([C@@H]3CCS(=O)(=O)C3)C(=O)/C2=C\c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 150411152 UKJLJUDJAOWWIS-XKLDMDDMSA-N 739.832 3.485 50 10 KGGE C=CCn1c(CNc2ccc(Cl)cc2)nnc1S[C@@H](C)C(=O)NN=Cc1c(C)nn(CCO)c1C 1084167731 ADINDGDWZVMGIS-KRWDZBQOSA-N 517.059 3.166 50 10 KGGE CCOc1ccc(Br)cc1C=NNC(=O)Cn1nnc2sc3c(c2c1=O)CC[C@@H](C)C3 1772760259 KADLUUYBEXKECI-GFCCVEGCSA-N 504.410 3.289 50 10 KGGE O=S(=O)(C[C@H](Br)c1cc(Br)ccc1I)N1CCOCC1 2145644233 YEWBNOMRGRVKQV-NSHDSACASA-N 539.027 3.152 50 10 KGGE CCOc1c(I)cc(I)cc1C=C(C#N)c1[nH][nH]c(=N)c1C#N 2294623629 KKXTWBXHBQRJKF-UHFFFAOYSA-N 531.095 3.366 50 10 KGGE Nc1nonc1-n1nnc(C(=O)NN=Cc2cccc(OCc3ccccc3F)c2)c1CSC1=NCCS1 254820176 YQEJKFNNKMNZBC-UHFFFAOYSA-N 553.605 3.051 50 10 KGGE COC(=O)COc1cccc(C=NNC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)c1 1084450943 FOGWEIDSLPIORM-UHFFFAOYSA-N 509.584 3.201 50 10 KGGE O=C(NNc1ccccn1)[C@H]1CCCN(C(=O)[C@@H]2CC(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C2)C1 1872960616 FSSHLJBGPWRJEJ-LSDHHAIUSA-N 509.916 3.489 50 10 KGGE O=S(=O)(Cc1ncsc1Br)NCC(F)(F)C(F)(F)CI 2361680341 WYIGYFMPNXHKGB-UHFFFAOYSA-N 511.098 3.031 50 10 KGGE Cc1ccccc1OCC(=O)NC(=S)NNC(=O)COc1c(C)cc(Br)cc1Br 100079134 DAAUUMHGKYNZQW-UHFFFAOYSA-N 545.253 3.308 50 10 KGGE O=C(NNc1ncnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1[N+](=O)[O-])c1cccc2ccccc12 101493440 MQVOLKTWXIRFBR-UHFFFAOYSA-N 527.541 3.346 50 10 KGGE COc1ccc(OCC(=O)NN=Cc2ccc(OC(=O)c3cc(OC)c(OC)c(OC)c3)c(OC)c2)cc1 1772720496 PZXWNJVSTMYJNS-UHFFFAOYSA-N 524.526 3.478 50 10 KGGE O=C(Cc1c(F)cccc1F)NCc1ccc(S(=O)(=O)NC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 1858960698 LBNHBFQXVFHSAS-UHFFFAOYSA-N 505.455 3.209 50 10 KGGE Cc1cc(CNC(=O)[C@H](CC(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)ccc1B(O)O 2289459319 HFMLOCHTQQGVBE-MHZLTWQESA-N 500.404 3.244 50 10 KGGE O=C(NN=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 2296474111 YEFIMEXOXYCEOV-UHFFFAOYSA-N 520.414 3.038 50 10 KGGE N#C/C(=C\c1ccc(OC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1)C(=O)NCc1ccco1 40935682 ITQXFCNYIICFIV-GHRIWEEISA-N 514.450 3.003 50 10 KGGE O=C(COc1ccc(Br)cc1Br)NC(=S)NNC(=O)c1ccc(NC(=O)C2CC2)cc1 100080801 FAJZFEHEYGUGCR-UHFFFAOYSA-N 570.263 3.275 50 10 KGGE Nn1c(NN=C(Cc2ccccc2)Cc2ccccc2)nnc1SCC(=O)NNC(=O)c1ccc(Cl)cc1 104461572 GAZLHEYCVHOMMN-UHFFFAOYSA-N 549.060 3.452 50 10 KGGE COC(=O)COc1c(Br)cc(/C=C(\C#N)C(=O)N2CCN(c3ccccc3)CC2)cc1OC 1084627603 VYUNIJLLXOUUBB-LDADJPATSA-N 514.376 3.265 50 10 KGGE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@]2(F)CCC[C@@]2(CBr)C1 2176638294 ZHPXSSSKEFVGTG-NHCUHLMSSA-N 501.418 3.228 50 10 KGGE CCc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(OC)c(I)c2)c(Br)c1 100088015 HELRONGJHQSESQ-UHFFFAOYSA-N 592.253 3.339 50 10 KGGE CCOc1cc(C(=O)NN/C(C)=C2/C(=O)N(c3ccc(OC)cc3)N=C2CC(=O)OC)cc(OCC)c1OCC 205944577 NRXMUTPWCHPABQ-KOEQRZSOSA-N 554.600 3.366 50 10 KGGE COc1ccc2ccccc2c1C=NNC(=O)c1nnn(-c2nonc2N)c1CSc1ccccc1 254572722 HNSDPXBDFNIGIV-UHFFFAOYSA-N 500.544 3.451 50 10 KGGE N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)Nc1ccc2ccccc2c1)C(=O)Nc1ccc2ccccc2c1)C(=O)O 255970719 DZBNLMYXPGRVSQ-SKKKGAJSSA-N 748.884 3.305 50 10 KGGE CCOc1cc(C=NNC(=O)c2c(-c3ccccc3)nnn2-c2nonc2N)ccc1OC(=O)c1ccc(F)cc1 263631544 UKBWJSYZCQXBOY-UHFFFAOYSA-N 556.514 3.420 50 10 KGGE Cc1cc(C(=O)N[C@@H](CO)C(=O)Nc2ccc(SC#N)cc2)nn1-c1ccc(Br)cc1 1866848962 SYYCPNIIRPRULQ-IBGZPJMESA-N 500.378 3.246 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NCC1(CBr)CC2(CCC2)C1 2182740106 FJBSGPLHTQYXIC-IBGZPJMESA-N 501.418 3.276 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCNS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2267717095 XIHULFAECAKINI-UHFFFAOYSA-N 524.561 3.232 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@@H]2C[C@@H](CBr)C[C@@H](C2)C1 2369334120 GFDNESSVUGKUJW-CMBDLQSPSA-N 501.418 3.084 50 10 KGGE O=C(COc1ccc(Br)cc1Br)NNC(=S)NC(=O)c1ccc(F)cc1 12501033 AUFJRMHJQMOZAD-UHFFFAOYSA-N 505.163 3.065 50 10 KGGE COc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(OC)c(I)c2)cc1Br 100080132 QSVVAFVTFVMCNQ-UHFFFAOYSA-N 564.199 3.020 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccc(Br)cc2)oc2c1/C(=N/NC(=O)c1ccccn1)CCC2 101067254 MVQXWAWVKNIRBU-WGOQTCKBSA-N 510.348 3.291 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccncc2)oc2c1/C(=N/NC(=O)c1ccccc1Br)CCC2 101599667 YHFAFOHNLQPMNK-YZSQISJMSA-N 510.348 3.291 50 10 KGGE COc1ccc(CCNC(=O)/C(C#N)=C\c2ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)cc1OC 102989573 PPIHPVBMKXRJCH-PYCFMQQDSA-N 551.621 3.251 50 10 KGGE O=C(CCCO)N/N=C/C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]12 105434045 JRNMOFDMVBWKMH-QOVWTORSSA-N 524.533 3.020 50 10 KGGE CCCOC(=O)c1ccc(OCC(=O)NNC(=O)CCCCCCCC(=O)NNC(=O)COc2ccc(C(=O)OCCC)cc2)cc1 150403056 VYDYOHNHODSGAX-UHFFFAOYSA-N 656.733 3.304 50 10 KGGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/NC(=O)Cc3ccc(F)cc3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 253531013 ZVUGNPRMQLKNSZ-OUKHDSFNSA-N 554.659 3.183 50 10 KGGE biogenic COc1cc(C=NNC(=O)/C(=C\c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)cc([N+](=O)[O-])c1O 254506049 GPBOJGFTYBVBBQ-GFCKTTFPSA-N 503.515 3.296 50 10 KGGE COC(=O)Oc1ccc(C=NNC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2)cc1OC 1084301863 CWNJEYVJZAVCLW-UHFFFAOYSA-N 557.581 3.203 50 10 KGGE O=C(NS(=O)(=O)c1ccc(CCNC(=O)c2cc(F)ccc2F)cc1)Oc1ccc([N+](=O)[O-])cc1 1859006743 AKPCKHGGLJBYLE-UHFFFAOYSA-N 505.455 3.323 50 10 KGGE O=S1(=O)C[C@@H](Br)[C@H](OCc2ccc(I)c(Br)c2)C1 2325371676 PVLJUXMEQPJLNY-MWLCHTKSSA-N 509.985 3.131 50 10 KGGE CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NN=Cc1cc(Br)c(O)c(Br)c1O 2328831169 BVHGWFVETYNPQS-NSHDSACASA-N 507.179 3.472 50 10 KGGE CCOCCOc1cccc(C(=O)NNC(=O)COc2ccc(Br)cc2Br)c1 10216509 APORQVZMICSZLE-UHFFFAOYSA-N 516.186 3.467 50 10 KGGE CCOc1cc(/C=N/NC(=O)CCCNC(=O)c2ccc(OC)c(OC)c2)cc(Br)c1O 39724899 NLBLTMXDYXDQCL-DHRITJCHSA-N 508.369 3.231 50 10 KGGE COc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccc(Br)c(C)c1 100228338 SOSLWDXIVYUJLM-UHFFFAOYSA-N 531.226 3.243 50 10 KGGE COc1ccccc1N(CC(=O)NN=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)S(C)(=O)=O 252627327 RRWGJRQCBHGLCK-UHFFFAOYSA-N 512.544 3.099 50 10 KGGE COc1ccc(OC)c(NC(=O)C(=O)NN=Cc2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)c1 1084387156 GNFSRWFAYLEIPF-UHFFFAOYSA-N 510.934 3.464 50 10 KGGE O=C(CNC(=O)[C@H]1COc2ccccc2O1)NN=Cc1cc(Br)ccc1OC(=O)C=Cc1ccco1 2295880082 XBAPCGRCXAPLRB-JOCHJYFZSA-N 554.353 3.067 50 10 KGGE COc1cc(C=NNC(=O)/C(=C/c2ccc3c(c2)OCO3)NC(=O)c2ccccc2)ccc1OC(C)=O 254746875 LODWNJJETJMPPH-AHGBPCJUSA-N 501.495 3.270 50 10 KGGE CCOc1ccc(N(CC(=O)NN=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)S(=O)(=O)c2ccccc2)cc1 1083927159 AMWNLUPXTRWMED-UHFFFAOYSA-N 567.624 3.176 50 10 KGGE CCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2Br)cc1 100080695 QFFVTFHAWMMYNY-UHFFFAOYSA-N 558.252 3.275 50 10 KGGE Cc1cc(Br)ccc1OCC(=O)NNC(=O)CCCCC(=O)NNC(=O)COc1ccc(Br)cc1C 150387047 GNCIKIPRSHQHAS-UHFFFAOYSA-N 628.318 3.141 50 10 KGGE O=C(CNC(=O)c1ccco1)N/N=C\c1c(Br)cc(Br)c(O)c1Br 198695641 GWLAIPKJSSLAMZ-IPKBDRFQSA-N 523.963 3.153 50 10 KGGE Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NN=C[C@]34CC[C@@H](O)C[C@]3(O)CC[C@@H]3[C@@H]4CC[C@]4(C)[C@H](C5=CC(=O)OC5)CC[C@@]34O)C2)cc1 254297133 KLYYCWJVKBHYCS-JMAGKQHVSA-N 683.868 3.211 50 10 KGGE Nn1c(SCCCC(=O)NN=Cc2cc(Br)cc(Br)c2O)nnc1-c1cccnc1 1084599348 BDYPKCWWPZGIFI-UHFFFAOYSA-N 555.256 3.307 50 10 KGGE CCOc1cc(C=NNC(=O)CNC(=O)c2cccc(F)c2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 254873324 BYMKLJIYDHSCBK-UHFFFAOYSA-N 508.462 3.232 50 10 KGGE CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)Nc2ccc(SC#N)cc2)cc1 1866805005 AHFACYJJHRAMJO-VWLOTQADSA-N 566.661 3.454 50 10 KGGE Cc1cc(Br)cc(Br)c1OCC(=O)NC(=S)NNC(=O)c1ccccc1 12572700 XYBRAWAASQTWMP-UHFFFAOYSA-N 501.200 3.235 50 10 KGGE Cc1c(I)cc(B(O)O)cc1CN1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 1887521149 ZTAFEGMBYWQALB-UHFFFAOYSA-N 582.247 3.346 50 10 KGGE COc1ccc(C(=O)NNC(=S)NC(=O)C=Cc2ccccc2Cl)cc1I 2313621524 ZBZXXUMMAIMFPP-UHFFFAOYSA-N 515.760 3.302 50 10 KGGE C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)N/N=C/c1c(C)nn(-c2ccccc2)c1N(C)C 253567248 JWTZWFQYHWUKMV-LQKURTRISA-N 555.672 3.060 50 10 KGGE C/C=C(\C)C(=O)O[C@@H]1CC[C@@](O)(CCl)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@@H](O)C3=CC(=O)OC3)[C@@H]12 299817452 CWWDVANTGWQWKM-WZMUNHDBSA-N 585.090 3.006 50 10 KGGE O=C(CSc1n[nH]c(NN=Cc2ccccc2OCc2cccc(Br)c2)n1)NNC(=O)C(F)(F)F 1084037019 MHWKZJLUSSPSRT-UHFFFAOYSA-N 572.367 3.394 50 10 KGGE CCOc1ccc([C@@H](O)CCC(=O)NN=Cc2ccc(OCC(=O)O)c(I)c2)cc1 1084381796 VSCUTLNIWUVLEQ-SFHVURJKSA-N 526.327 3.117 50 10 KGGE Cc1c(C(=O)NCCCN2CCOCC2)oc2c1C(=NNC(=O)c1ccccc1Br)CCC2 1772744479 VQIPVJMYZUGURD-UHFFFAOYSA-N 517.424 3.273 50 10 KGGE Cc1c(C(=O)NNC(=O)c2ccccc2Br)oc2c1C(=NNC(=O)c1ccncc1)CCC2 1772745982 OPWAVVVYMPFBNT-UHFFFAOYSA-N 510.348 3.291 50 10 KGGE COCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc3ccccc3c2)cc1Br 100201781 AACIAUHKWMJDBK-UHFFFAOYSA-N 532.416 3.342 50 10 KGGE CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OCC(=O)NN=Cc1ccc(C(F)(F)F)cc1 254315763 CHPOCZCBTSRUBL-QFIPXVFZSA-N 534.491 3.434 50 10 KGGE O=C(NNC(=O)N(CN(C(=O)NNC(=O)c1ccc(O)cc1)c1ccccc1)c1ccccc1)c1ccc(O)cc1 514269338 VIQNAFBGQAYVLL-UHFFFAOYSA-N 554.563 3.478 50 10 KGGE COc1ccc(C(C)=NNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 1083897935 RPMXOVJJTVOPBH-UHFFFAOYSA-N 513.547 3.341 50 10 KGGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@H](Br)C[C@H]2CCCC[C@H]21 2279528843 KAGPSKFGYFMJIS-YOZRSPHLSA-N 501.418 3.369 50 10 KGGE Cc1ccc(S(=O)(=O)N=C(CCl)N2CCN(C(CCl)=NS(=O)(=O)c3ccc(C)cc3)CC2)cc1 2313620839 VZVACSRXINTBNO-UHFFFAOYSA-N 545.514 3.273 50 10 KGGE CC(C)(C)OC(=O)NCCSSCCN[C@@](C)(C[C@H]1COCCN1C(=O)OC(C)(C)C)C(=O)O 2377667200 GKVPBXSYMGBBIV-AOMKIAJQSA-N 523.718 3.351 50 10 KGGE COc1ccc(NC(=O)/C(C#N)=C\Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1Cl 217138890 PVMJFRWVSPVGRO-YPKPFQOOSA-N 511.387 3.481 50 10 KGGE O=C(NN=Cc1ccc(N2CCCCC2)c([N+](=O)[O-])c1)C(=O)NN=Cc1ccc(N2CCCCC2)c([N+](=O)[O-])c1 254746077 VESYTWAPRHOICI-UHFFFAOYSA-N 550.576 3.084 50 10 KGGE CC[C@@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)Cc1ccc(B(O)O)s1 2268638217 ICAOUPBKGYBUQM-NSYGIPOTSA-N 506.433 3.340 50 10 KGGE Cc1ccc(OCC(=O)NC(=S)NNC(=O)COc2c(C)cc(Br)cc2Br)cc1 100078948 YJSAVTROGWAFGM-UHFFFAOYSA-N 545.253 3.308 50 10 KGGE Cc1cccn2c(=O)c(/C=C(/C#N)C(=O)N[C@H]3CCS(=O)(=O)C3)c(Oc3ccc(Cl)cc3Cl)nc12 103582776 NGZPKOZBRUONPB-MBSJSRAVSA-N 533.393 3.312 50 10 KGGE COc1cc(C=NNC(=O)c2c(CN3CCCC3)nnn2-c2nonc2N)ccc1OCc1cccc2ccccc12 254738885 NVMGHVOXMJQVNP-UHFFFAOYSA-N 567.610 3.333 50 10 KGGE COc1ccc(N(CC(=O)NN=Cc2ccc(OC)cc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 725441302 WYLOGZWWJKMYSY-UHFFFAOYSA-N 543.598 3.075 50 10 KGGE COc1ccc(NC(=O)[C@@H](CC(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1B(O)O 2365292518 UPUGSBSLMIBJRB-RUZDIDTESA-N 502.376 3.267 50 10 KGGE Nc1nonc1-c1nc2ccccc2n1CC(=O)NN=Cc1cc(Br)c(O)c(Br)c1 1947706 XWEWMHPSYOJXHM-UHFFFAOYSA-N 535.156 3.049 50 10 KGGE CCOC(=O)[C@@H]1CCCN(c2nc3c(C)cccn3c(=O)c2/C=C(/C#N)C(=O)NCCc2ccccc2)C1 34877483 ALOHHNXETVUIKI-CJSSZYOBSA-N 513.598 3.048 50 10 KGGE C=CCn1c(CNc2ccccc2)nnc1SCC(=O)NN/C=C1/C=C(Br)C=C(OC)C1=O 135985432 UTQKSPCCWAHWMF-QINSGFPZSA-N 531.436 3.065 50 10 KGGE CS(=O)(=O)SCCNC(=O)CCCCCCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 169743910 MDMHSPFCHDDDOY-JTAQYXEDSA-N 564.840 3.148 50 10 KGGE N#CC1=C(c2ccccc2)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCOCC3)cc2)C(=O)N([C@@H]2CCS(=O)(=O)C2)C1=O 2314646748 MCVSUEIXOFFUHB-GDLZYMKVSA-N 709.806 3.477 50 10 KGGE O=C(COc1ccc(Br)cc1Br)NNC(=S)NC(=O)CCc1ccccc1 12501984 WSXSKLCWEYCREF-UHFFFAOYSA-N 515.227 3.245 50 10 KGGE CCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2OCCOc2ccccc2)cc1 14040750 DDIMPAKFCRXHOB-UHFFFAOYSA-N 506.584 3.442 50 10 KGGE COCCn1c(C)cc2c(c1=O)[C@]1(C(=O)N(Cc3ccccc3Cl)c3ccccc31)C(C#N)=C(N)O2 39918736 ITGNRGPSHGACKO-HHHXNRCGSA-N 502.958 3.376 50 10 KGGE C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CI 118912905 KKOUPNKAJNZCGM-DVTGEIKXSA-N 502.364 3.338 50 10 KGGE in-vitro COCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(OC)c(I)c2)cc1Br 100201799 QXTPINIHSQNMOM-UHFFFAOYSA-N 608.252 3.037 50 10 KGGE CCOCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(Cl)cc2Br)cc1 100233538 ZJHWJCAPOGAPNU-UHFFFAOYSA-N 530.828 3.232 50 10 KGGE CC(C)c1ccc(N(CC(=O)NN=Cc2ccc(OCC(=O)NCc3ccccc3)cc2)S(C)(=O)=O)cc1 1084001048 WFJLXKQXSFBCNI-UHFFFAOYSA-N 536.654 3.422 50 10 KGGE