smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cccc(Br)c2)cc(OC)c1OC 18198186 YILODDKXIDHTNI-RCDICMHDSA-N 511.376 4.482 30 40 KIEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 32507560 GAQAVGLCWOMCDH-TUBZRUKKSA-N 504.939 4.083 30 40 KIEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(CCN4CCOCC4)Cc4cc(OC)ccc4OC)[C@H]3C[C@@H]12 35485147 TZFPNBBHWXEWSL-JADTYSDPSA-N 512.691 4.152 30 40 KIEB biogenic CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc(Br)c1O 102555905 YDVYJVMSOKSNOX-WHIIXXIBSA-N 582.513 4.463 30 40 KIEB C=C1C(=O)O[C@@H]2[C@@H]1CC[C@](C)(O)[C@@]13C=C[C@@](C)([C@@H]21)[C@]1(C3)C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@@H]3[C@](C)(O)C[C@@H](CC(C)=O)[C@H]21 245377202 IUZHRBIHCJAQQJ-CPYBWDDESA-N 550.692 4.072 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 250593285 NPZVQTIBWLMENX-NYXCYPKBSA-N 594.553 4.187 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 408727122 PZOYPWWUYLSXBN-SOJUGJLBSA-N 625.703 4.275 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Br)c3OCC#N)c(=O)n2[C@@H]1c1ccc(C)cc1 408824129 POOIFPPQTAXXHK-ZRELAVNMSA-N 586.895 4.425 30 40 KIEB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1I 408873556 RUPLAXAJFMTPKR-WQRHYEAKSA-N 536.322 4.117 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2sc3c(c2C#N)CCCC3)c1C 408946878 IWOFODCBEMECEN-IUXVCIAQSA-N 646.770 4.427 30 40 KIEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OCC 408981672 IOFFTBZDCVCBDW-LLXISZFLSA-N 624.715 4.364 30 40 KIEB COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1ccc(OCc2ccccc2C#N)c(OC)c1 409058224 JLIARNZJFFCUTK-OYKKKHCWSA-N 543.601 4.302 30 40 KIEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1OCC 409145527 OKGOPKXETIDEPT-JJIBRWJFSA-N 523.611 4.162 30 40 KIEB CCOC(=O)[C@H](C)Oc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409277304 BNZMLDOIEIVABL-NSHDSACASA-N 537.754 4.242 30 40 KIEB COC(=O)COc1cc(N(C)C)ccc1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O 409293859 JPGJZZGFNHICKE-UHFFFAOYSA-N 526.549 4.318 30 40 KIEB Cc1cc(C)c2c(c1)/C(=N\NC(=S)Nc1cc(S(=O)(=O)N3CCOCC3)ccc1Cl)CCC2 33380225 GKEAWQRPVUTZMX-QLYXXIJNSA-N 507.081 4.005 30 40 KIEB COc1cccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1 97952457 RLZRYDNBNGKUPZ-GDLZYMKVSA-N 542.632 4.493 30 40 KIEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F 101308418 BAWWYSRITVRDRV-MALQWJOCSA-N 504.939 4.039 30 40 KIEB C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@H](O)c5cccc([N+](=O)[O-])c5)CC[C@]4(C)[C@H]3CC[C@@]21C 118919066 GUUYBACHNMXKAX-GHXXIPSOSA-N 583.682 4.284 30 40 KIEB C=CCSc1nnc(NC(=O)c2ccc(CN(c3ccc(OCC)cc3)S(C)(=O)=O)cc2)s1 223006157 XYVUMLBNEMYJEL-UHFFFAOYSA-N 504.659 4.433 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 245228956 JVVJQPNFZFQHEU-RSAFXUEDSA-N 583.654 4.443 30 40 KIEB CCOc1cc(/C=C2/SC(=Nc3cccc(I)c3)NC2=O)ccc1OCC(=O)O 408748744 GZYFSYLZRJXSPE-RQZCQDPDSA-N 524.336 4.045 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OCC#N)c(=O)n2[C@@H]1c1ccccc1Cl 408832137 RIJOTBZBQQIAKR-VLOXRPPESA-N 528.417 4.007 30 40 KIEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(I)c(OCC)c(OCC)c2)S1 409092675 XOAWLIPZSATESF-VBKFSLOCSA-N 559.422 4.436 30 40 KIEB Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c3ccccc32)c([N+](=O)[O-])c1 409149354 COWHOIFAIVLWKI-IYBIJEKDSA-N 598.615 4.247 30 40 KIEB CCOC(=O)[C@H](C)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)cc1OC 409298420 ZKWRALGNOORIHT-LBPRGKRZSA-N 567.234 4.451 30 40 KIEB Cc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(OCC(N)=O)cc1 409300623 XNEMSKLRSCEOCN-UHFFFAOYSA-N 536.430 4.436 30 40 KIEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCc1cccc([N+](=O)[O-])c1 409358998 MIMSFYSAPMKTPW-UHFFFAOYSA-N 572.315 4.085 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)[C@@H]1c1ccc(C(=O)OC)cc1 524729113 DGTVDEQBIGTOPG-ATTCLMDTSA-N 582.005 4.155 30 40 KIEB biogenic COC(=O)C1=C(C)NC2=C(C(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2 524730123 WQRWZYHQVIVFEZ-HWJIYBHNSA-N 567.978 4.097 30 40 KIEB biogenic COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1ccc(-c3ccccc3C(=O)O)o1)C2=O 604404039 IQRYIGIBBICWMT-IIBLFJOKSA-N 674.062 4.147 30 40 KIEB biogenic CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(=O)N2CCOCC2)c(OC)c1 1531309967 GGKVLUAYVKNXMG-BRQOLZEGSA-N 591.890 4.454 30 40 KIEB COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)c1 3234775 HOHYRQMVZABUHY-UHFFFAOYSA-N 504.520 4.078 30 40 KIEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(OC)c(OC)c1 9354283 ALTGRFTXKNFRKS-PLWHFILJSA-N 508.615 4.181 30 40 KIEB CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2Cc2ccc3c(c2)OCO3)cc1 100824285 YYQAHDQTDJPSJN-ZDESHFQZSA-N 575.599 4.451 30 40 KIEB COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1 102883187 OSYRETIQAQWUAT-HOGKFDNTSA-N 526.387 4.175 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)cc(OC)c1OCc1ccccc1C#N 408959242 YWOFEPJFXIECKZ-COVLJQAWSA-N 755.566 4.271 30 40 KIEB COc1cccc(OCCOc2ccc(Br)cc2/C=N/Nc2cc(N(C)C)nc(N(C)C)n2)c1 408972273 QNYMOEMAVDJTSI-WGOQTCKBSA-N 529.439 4.284 30 40 KIEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)cc1O[C@H](C)C(=O)OC 409305910 OPUMBKIGICCHEH-GFCCVEGCSA-N 567.234 4.451 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC#N)c([N+](=O)[O-])c1 1531292523 QOAUOIZAEFOVGR-DHRITJCHSA-N 514.336 4.203 30 40 KIEB Cc1c(N/N=C2\C=N/C(=N/C(=S)NC(=O)c3ccc(Cl)c(Cl)c3)S2)c(=O)n(-c2ccccc2)n1C 3193195 NDORHABEBHOPQC-GTGTWALWSA-N 546.465 4.405 30 40 KIEB CCOc1ccccc1N1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCCc2ccccc2)CC1 9309991 XTERITMYNSBSFJ-DEOSSOPVSA-N 520.637 4.321 30 40 KIEB Cc1cccc(C)c1NC(=O)C[C@H]1S/C(=N\c2cccc(S(=O)(=O)N(C)C)c2)N(C2CCCC2)C1=O 16035334 WREIWQAWRUNPSU-BDCRVHBXSA-N 528.700 4.457 30 40 KIEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(Br)c1)c1ccc(Cl)cc1 19997508 GDSQJCOKUOFXJC-NRFANRHFSA-N 519.823 4.403 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC 97970913 ZPAYVTUQEOJNOT-LGGPFLRQSA-N 562.663 4.274 30 40 KIEB COc1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3cc(Cl)ccc3Cl)n(-c3ccccc3)c2=O)cc1 101255164 PPUBAVZEEAOLRM-HHGFJZNKSA-N 522.413 4.356 30 40 KIEB COc1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl 101316416 URLMNQMVGVBKOF-LRYJLARGSA-N 580.128 4.086 30 40 KIEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3cccc(O)c3)cc2)c1 102734683 UUMKMVCRVQDTSC-WGGXKBPPSA-N 542.632 4.424 30 40 KIEB COc1cc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCN(C)C)ccc1O 102863659 UDAKGEARVBOBBC-ONQGDUAMSA-N 516.594 4.272 30 40 KIEB CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C/c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)c(=O)n1-c1ccc(F)cc1 102963749 AGPSQDKBDHTSMT-XQWBXMLZSA-N 561.620 4.006 30 40 KIEB O=C(C1=C[C@H]2[C@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 103548038 KADHBVQSMPDVFG-VCWDAVCJSA-N 552.970 4.447 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCc2ccc(C(=O)O)cc2)c(OC)c1 408947306 IZBPXTGBRHCAGL-MZMJXSTFSA-N 727.565 4.255 30 40 KIEB Cc1cc(/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1 408965145 HAZGAXKKMDZWMH-NDENLUEZSA-N 531.457 4.396 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 408986217 OPDGVVDEMFMQLS-ZYSRDMNZSA-N 586.069 4.500 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1Br 409040274 YCODTKWECMHJLU-RNHBDSLOSA-N 539.451 4.126 30 40 KIEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(N)=O)c(Br)c1 409299193 RGPTZAQSRPVCJR-UHFFFAOYSA-N 556.642 4.445 30 40 KIEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 1820977 BYZWMBBHDDWBDU-SJJVXOANSA-N 516.619 4.013 30 40 KIEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 1899935 LHDITPJFSWWBPQ-DBXPASCUSA-N 524.598 4.043 30 40 KIEB C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)cc1)S(C)(=O)=O 10060252 RJQQJTDQEJLXQE-UHFFFAOYSA-N 513.641 4.309 30 40 KIEB CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(Oc2ccccc2)c1 16753596 AERIQNAUVOHISZ-SANMLTNESA-N 500.551 4.390 30 40 KIEB CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(Br)c1OCC(=O)OC 59106049 ODQDTNASLYMVTL-LICLKQGHSA-N 509.353 4.430 30 40 KIEB CCOc1ccc(Cl)cc1/C=c1/s/c(=C(\C#N)C(=O)Nc2ccc(OC)cc2)n(-c2ccccc2)c1=O 101253806 LCLAMEFEQCEVLY-QUTFRIDHSA-N 532.021 4.101 30 40 KIEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 101294392 LNORHISFZNNOFL-JBCNATCCSA-N 520.563 4.438 30 40 KIEB CN(C)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 102875736 VMDKNQKCZFECLS-NPJIAGGLSA-N 533.650 4.251 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3OCC#N)c(=O)n2[C@@H]1c1ccc(OCC)cc1 408831387 ZNHAVUUXTMCCFW-QCHPHUCNSA-N 755.372 4.309 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC)c(I)c1 409309341 FSKFADIKZYEJBN-UHFFFAOYSA-N 584.208 4.150 30 40 KIEB COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cc(Cl)cc(OC)c3OCc3ccccc3C#N)C2=O)o1 409399238 GSDWWWJNOKMCEB-KEBDBYFISA-N 521.913 4.272 30 40 KIEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)c(OC)cc1Br 2806146 COXGWAZPXVSFKV-XOJPMGEXSA-N 582.513 4.376 30 40 KIEB Cc1ccc(OCCOCCOc2ccccc2/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1 8492756 USJMVZIEOHXXNQ-JBASAIQMSA-N 531.661 4.301 30 40 KIEB N#Cc1c(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)sc2c1CCCC2 12017335 NGCTWBZWYZCEQF-XPWALMASSA-N 500.536 4.458 30 40 KIEB COc1ccc(/C=N/n2c(O)nc3c([nH]c4ccc(C)cc43)c2=O)cc1COc1ccc(NC(C)=O)cc1 17045031 HPIQBCDVRMLBRJ-IPPBACCNSA-N 511.538 4.320 30 40 KIEB COc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O 19830788 DUPLURQYJYTWEE-YCRPNKLZSA-N 520.420 4.490 30 40 KIEB biogenic CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(Cl)c2)c1C 102863730 DCSWRDOLMOETSC-IAMBOQNYSA-N 510.978 4.170 30 40 KIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C(=O)OC)cc2)cc1Cl 102873913 UIXXBONBMMEDGT-ZHHPLPSFSA-N 523.973 4.234 30 40 KIEB C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1OC 408725826 KYFWMNORJSVPRP-YMFQVDJJSA-N 622.506 4.038 30 40 KIEB O=C(O)COc1cc(Br)ccc1/C=C1/SC(=Nc2ccccc2I)NC1=O 408748253 AWRUGQIVCICLCM-VIZOYTHASA-N 559.179 4.409 30 40 KIEB C#CCOc1c(I)cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OC 408795464 VLWLOCDOPJYKMR-FRYIGISESA-N 548.358 4.244 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OCc2ccc(Cl)cc2)c1 408944959 HAFLMJWQBNEGEG-CXULKPBBSA-N 609.079 4.440 30 40 KIEB C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(OCC)c1OCC 409035223 PEIZUXLCUORGJW-MBXGISOLSA-N 532.662 4.324 30 40 KIEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12 409140590 JSPVFTCXQHFNIK-PVLRERJCSA-N 557.581 4.169 30 40 KIEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1 409290045 QPTDHOJWOLRPKV-UHFFFAOYSA-N 651.312 4.247 30 40 KIEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c(I)c1 409300350 YOGPKNAOAFTPNJ-UHFFFAOYSA-N 653.315 4.181 30 40 KIEB CCNC(=S)N/N=C/c1cc(I)c(OCc2ccc([N+](=O)[O-])cc2)c(I)c1 409372557 LRZJSLJVRFNGDL-ZVBGSRNCSA-N 610.215 4.201 30 40 KIEB COc1cc(/C=N/NC(=S)Nc2ccc(Cl)c(Cl)c2)ccc1OCC(=O)N1C[C@H](C)O[C@H](C)C1 13101868 APRFYKZIAPMHAT-ACMSGSOGSA-N 525.458 4.337 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCCN(CC)CC)cc1 20131965 ZIGIHBIVPNGDRT-XMMPIXPASA-N 511.619 4.127 30 40 KIEB C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OCC)=C(C)N=3)c1 59418506 RVTRDVQIYWOQCX-FVIVVMBBSA-N 506.649 4.085 30 40 KIEB COc1cccc(/C=c2/s/c(=C(/C#N)C(=O)Nc3ccccc3Cl)n(-c3ccc(C)c(C)c3)c2=O)c1OC 100989006 UPJKZOREQFVFRS-VGFXLTAVSA-N 546.048 4.328 30 40 KIEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 118919016 UKINYVGFZOXIDE-PNARVUNJSA-N 632.754 4.435 30 40 KIEB COC(=O)C1=C(C)[C@@](C(=O)OC)(/C(C)=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])NC(C)=C1c1ccc(C)cc1 408721697 LHAUZSWKQIQELM-CPVAOEHFSA-N 537.529 4.035 30 40 KIEB CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(N)=O 409280369 BDUXXMKLCVZSJG-UHFFFAOYSA-N 580.277 4.364 30 40 KIEB Cc1ccc(Nc2nc(N/N=C/c3ccc(N(C)C)cc3)nc(N3CCOCC3)n2)c(Br)c1 8872941 SPZNGYSTGAGIAN-MFKUBSTISA-N 511.428 4.035 30 40 KIEB CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1 53306790 XTGOZMLDTIEDFA-NRFANRHFSA-N 536.562 4.191 30 40 KIEB C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(OC(=O)COc2ccccc2OC)cc1 101273255 GYWHRQXUOIMEHZ-UHFFFAOYSA-N 533.577 4.373 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 112264122 KXEPYTXJGBQYPT-UHFFFAOYSA-N 534.425 4.218 30 40 KIEB Cc1ccc(S(=O)(=O)NN=C(c2nc3ccc([N+](=O)[O-])cc3nc2O)[C@@H](O)c2ccc([C@@H](O)C(=NNS(=O)(=O)c3ccc(C)cc3)c3nc4ccc([N+](=O)[O-])cc4nc3O)cc2)cc1 263608840 UKCSJHCKSPCKAU-MAZIBIHTSA-N 908.888 4.250 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(C#N)cc4)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 408922349 DFVFXXLENSLZEX-USDTVRPUSA-N 565.651 4.258 30 40 KIEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC 409090605 MGXAFQRTDLEMIZ-HSUOJCLFSA-N 567.667 4.456 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)cc1OC 409270126 FWKWANWGAUNIPN-NVMNQCDNSA-N 537.338 4.423 30 40 KIEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCc1cccc(C)c1 409353000 XVOXOVDYIKXKEN-UHFFFAOYSA-N 541.345 4.485 30 40 KIEB COC(=O)C[C@@H](c1ccc(-c2ccc(C(C)=O)cc2)o1)c1c(O)ccc2c1O/C(=C/N1CCOCC1)C2=O 1081803828 DOWUVKBZIHEVCE-HUXSYLCKSA-N 517.534 4.299 30 40 KIEB COc1cc(/C=N/N2C(=O)CSC2=S)cc(I)c1OCc1ccccc1F 97965430 LGKVFCNMTCQCOE-ODCIPOBUSA-N 516.357 4.212 30 40 KIEB CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1 100974095 DAWNWMDWMLRZCU-CFDZAGTRSA-N 511.419 4.147 30 40 KIEB CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 101311856 JBBJZNUKSXQUHE-FHWDKCBKSA-N 575.553 4.240 30 40 KIEB COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc(Br)c1O 102883543 GTDWPARDSGWEEX-PNHZJWGWSA-N 568.424 4.195 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1Cl 102892688 GCAMBLUGXOOQOS-JBCNATCCSA-N 514.918 4.297 30 40 KIEB C=CCSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(Cl)ccc3O2)s1 223488058 FWNOQLDWOXFSFA-GOSISDBHSA-N 523.061 4.373 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC)c3OCC#N)c(=O)n2[C@@H]1c1ccc(OCC)cc1 408907563 BKMLZCDZVCMYLN-HRLSHZPLSA-N 595.677 4.245 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc(C(=O)O)cc2)c(Br)c1 408957844 UJSSWTMLNPPXLR-CFXZTRMJSA-N 697.539 4.247 30 40 KIEB Cc1ccc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)COS(=O)(=O)c2ccc(C)cc2)cc1 1742039 LWISLGXGKZSROX-UHFFFAOYSA-N 520.469 4.320 30 40 KIEB C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1Br 8722237 CYYIQMKGIOIVQA-MDWZMJQESA-N 505.184 4.376 30 40 KIEB COc1cc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3)=C(O)C(=O)N2CCN(C)C)ccc1O 20358728 YUQKHUSUDKEYFI-AREMUKBSSA-N 502.567 4.120 30 40 KIEB C[C@@H](CC(=O)C[C@@H](C)C(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@H]3O 257478607 LWPLEHFGBRFRKI-ZASVIIJBSA-N 516.675 4.132 30 40 KIEB endogenous,in-man CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccccc2Cl)c(OC)c1 408937870 ABVRYBWNXFKZPP-VLHNTZRTSA-N 639.105 4.448 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)cc(I)c1OC(C)C 408944564 GUEYJSWSMIKIOW-FFMSWPIDSA-N 778.382 4.204 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccccc1 408987475 OVYJTKUCSKXZFX-HCWVEKLQSA-N 677.520 4.451 30 40 KIEB COc1cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Br)c1OCc1ccccc1C#N 409073196 PONZFFPZYIAODH-UHFFFAOYSA-N 672.583 4.033 30 40 KIEB COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409281564 DXTBHZHTAKXUAC-CYBMUJFWSA-N 517.336 4.013 30 40 KIEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccc3O)[C@@]23C=C2c4cc(OC)c(OC)cc4CC(C)(C)N2C3=O)cc1 604404105 JKCQVTKBDYYPBQ-XIFFEERXSA-N 582.609 4.416 30 40 KIEB biogenic C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC 2683366 WFQVZQQYAOXWJE-GTWFGUSFSA-N 550.702 4.482 30 40 KIEB CCN(CC)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(C(C)C)cc2)cc1 27988055 CAZUOWHQBRIJRC-VWLOTQADSA-N 528.671 4.455 30 40 KIEB COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cn(CC#N)c5ccccc45)c(=O)n32)c1 33353917 BAXRLQKDUISPKH-LAUBZIAYSA-N 559.651 4.361 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@H]1c1cccs1 408768006 HPDRXALQYRZQMC-RISWYLRJSA-N 541.654 4.310 30 40 KIEB C#CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccc(OCCC)cc3)C2=O)cc1OCC 408895232 DBJOGBRMJZASBP-UYRXBGFRSA-N 527.371 4.315 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 408903426 XQMPQLRZXZSVTH-KGENOOAVSA-N 507.568 4.114 30 40 KIEB C=CCOc1c(I)cc(Br)cc1/C=N\N[C@@H](O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC 408956929 RWRBLVCPQZQRRC-RXKYXHDOSA-N 729.366 4.139 30 40 KIEB C#CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1OC 409243250 RBXZQGQBFNHSSB-VCHYOVAHSA-N 519.348 4.284 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)OC)c(OC)c1 409321481 SXGBCJAORZOCSX-CQSZACIVSA-N 532.391 4.124 30 40 KIEB C=C1[C@@H](O)[C@H]2C=CC[C@@H](C)[C@H]3C(C)=C(O)C(=O)[C@H]3CC(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@H]3[C@H]1C 1772591379 VROGJHMZKMLYET-ADQZMEJISA-N 528.649 4.197 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1coc2ccccc2c1=O 2772163 OAIZWUZOSPWDJV-DNOBIOAJSA-N 515.562 4.353 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccccc2F)nc1C 9360297 YALIRJUANGTEOQ-MPBGBICISA-N 508.527 4.484 30 40 KIEB FC(F)(F)C(Oc1nc(OC(C(F)(F)F)C(F)(F)F)nc(-n2nnc3ccccc32)n1)C(F)(F)F 33353606 XNJNWDBDNUHHBY-UHFFFAOYSA-N 530.229 4.350 30 40 KIEB O=[N+]([O-])c1ccc(-c2ccc(/C=N/Nc3nc(Nc4ccc(F)cc4)nc(N4CCOCC4)n3)o2)cc1 408721067 JPTWEBLBXKFURW-CVKSISIWSA-N 504.482 4.205 30 40 KIEB COc1cc(/C=C2/SC(=Nc3ccc(Cl)cc3)NC2=O)cc(I)c1OCC(=O)O 408750007 WDJXOBWOJLTDSQ-OVCLIPMQSA-N 544.754 4.308 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2cccc(Cl)c2)o1 408945392 HLZLZSLGANDKRN-BFLMKNSRSA-N 569.014 4.121 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(OC)c(OCc2ccc(C(=O)O)cc2)cc1Br 408947851 JWAISTMADPACHI-ZZPIOTAZSA-N 727.565 4.255 30 40 KIEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1Br 409053960 FBWVGDMOOLJOAP-RIYZIHGNSA-N 522.149 4.148 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(OC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409081017 OYHUSWULBHZQOU-UDWIEESQSA-N 560.475 4.404 30 40 KIEB COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409281077 LJXVJPUGEKCNBV-CYBMUJFWSA-N 531.363 4.187 30 40 KIEB COc1ccccc1NC(=O)COc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OC 409383189 SBTRFBQWOJWAMA-UHFFFAOYSA-N 502.567 4.422 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)ccc1OCC(N)=O 1531255022 WHXTWEMCINGGRW-LUKCILAXSA-N 536.224 4.181 30 40 KIEB COc1ccc(OC)c(NC(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)c1 887873 YOFVRQOFQPJDAP-UHFFFAOYSA-N 501.568 4.466 30 40 KIEB COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC 6279738 LHCJRMZQSTXMHA-JOCHJYFZSA-N 526.387 4.331 30 40 KIEB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCN(C(=O)OCC)C3)cc1 9391486 PCHBAJKMXBTPHK-UHFFFAOYSA-N 518.661 4.197 30 40 KIEB Cc1ccc(S(=O)(=O)N/N=C2\C(=O)N(Cc3ccc(F)cc3)c3ccc(Br)cc32)cc1 16310074 RQUMAUFOLPKQMK-DAFNUICNSA-N 502.365 4.126 30 40 KIEB CC(C)(C)C(=O)/C(C#N)=c1/s/c(=C\c2cccc(NC(=O)c3ccc(Cl)cc3)c2)c(=O)n1C[C@H]1CCCO1 97981832 VXNWZYKPVVHMBX-JGLPZHBLSA-N 550.080 4.113 30 40 KIEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccccc2F)nc1C 101276849 IFPGHVIPSBXROU-MRJHHRETSA-N 536.537 4.331 30 40 KIEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(O)cc2)cc1 101287555 PXCAOPWRDMTJRA-YDJIHCHBSA-N 506.536 4.135 30 40 KIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccccc2OC)cc1 102536863 PIUIJIUHNFQOGO-YDJIHCHBSA-N 508.552 4.272 30 40 KIEB C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 105511933 RLDHIIGCEHYJDS-DLBLZJNESA-N 583.504 4.443 30 40 KIEB COc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 408760133 SESVRCPXHQNVQO-STZFKDTASA-N 511.537 4.263 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2ccc(C)c(C)c2)c1C 408945508 HQZPDZPQUMQDFJ-MHIZIFRVSA-N 589.693 4.231 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cn(Cc2ccccc2)c2ccccc12 408959089 YGNBUEHXLQTZFX-PLLLYAIUSA-N 597.672 4.210 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCc4ccc(C#N)cc4)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409035012 OOXSOSBIZAFEHI-FWWOIACNSA-N 667.740 4.199 30 40 KIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)Nc1ccccc1F 409291242 XBLZADHDVWIWRQ-UHFFFAOYSA-N 554.332 4.414 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(O[C@@H](C)C(=O)O)c(OC)c1 409308268 WWICNSHBLVUCJQ-NSHDSACASA-N 600.207 4.069 30 40 KIEB O=C(O)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409314660 SVDOHQWCBOVAPG-UHFFFAOYSA-N 529.347 4.461 30 40 KIEB COC(=O)c1cc(=O)c2cc(NC3=CC(=O)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@H](C)C3)ccc2o1 604406034 ZBUYGWKBXIFELQ-MUDIAHQHSA-N 539.924 4.169 30 40 KIEB biogenic C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 1820975 BYZWMBBHDDWBDU-GTWFGUSFSA-N 516.619 4.013 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1OCC 20267508 LWUOQFQWYNWVEO-WXTAPIANSA-N 508.615 4.337 30 40 KIEB CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 70698683 ZMPOEYZZEBDDGK-HBMZTDNGSA-N 550.696 4.454 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC(C)=O)c(OCC)c4)c(=O)n32)cc1OCC 97944516 FOIOPOQNDYGFRP-USDTVRPUSA-N 606.697 4.086 30 40 KIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Br)cc2)cc1Cl 102495193 ZHTSHDREZFPCGH-YDJIHCHBSA-N 507.812 4.485 30 40 KIEB C=CCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(Cl)ccc3O2)s1 223487997 FWNOQLDWOXFSFA-SFHVURJKSA-N 523.061 4.373 30 40 KIEB COc1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)cc(I)c1OCc1ccccc1 408735503 QQPAGBOUNBMCEL-UVHMKAGCSA-N 563.371 4.091 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 409038147 UUQGDVFGAKBWLW-ZSJKCPIUSA-N 626.529 4.259 30 40 KIEB CCOc1cc(/C=C2\SC(=N)[C@@H](c3nnc(CC)s3)C2=O)cc(I)c1O 409336322 NKGXEEATVSGQLX-ZFCGCGTISA-N 501.371 4.227 30 40 KIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Br)cc2)c(C)c1 1103563 UPUPBZFSNWOORW-HSZRJFAPSA-N 529.431 4.067 30 40 KIEB N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2 12587049 QXPFARHQSWVIMQ-UHFFFAOYSA-N 521.533 4.368 30 40 KIEB Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(F)cc1 102169020 SIJBBQKSBMKGES-CZNAVJSXSA-N 510.606 4.313 30 40 KIEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)ccc1OCc1ccccc1 102494531 XUCWFWVIUMCWCG-CZNAVJSXSA-N 515.566 4.466 30 40 KIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2OC)cc1Cl 102507336 GJNVISCZJXQVRE-HOGKFDNTSA-N 502.995 4.129 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1Cl 102928043 RMXVDYALBPYCFM-MOBKVPTQSA-N 505.398 4.146 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 105864842 SFPISXAGSMZNSE-HNNXBMFYSA-N 530.448 4.457 30 40 KIEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(I)c1OCc1ccccc1C#N 409074189 SKWQMERKHDNEJF-BRJLIKDPSA-N 529.294 4.500 30 40 KIEB C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OC)c(Br)c1)C(C(=O)OCC)=C(C)N=2 409092329 ULCGEAVLAGNRHT-WLGHQHAYSA-N 569.477 4.134 30 40 KIEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)N(CC)CC)=C(C)N=3)cc([N+](=O)[O-])cc1OC 409099624 RMCNVOQIKDBJKI-GJFKPFFXSA-N 597.093 4.239 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1OCC(N)=O 409335039 NUDGLEBXVWDQRG-LBPRGKRZSA-N 566.250 4.190 30 40 KIEB O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 101311728 SCQARKXMIHMBAO-FBBZVCMGSA-N 538.491 4.405 30 40 KIEB O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccc(OCc3ccccc3)c2)/C1=C(\O)c1ccc2c(c1)OCCO2 102882668 OWYYVOJFCGEUFG-QMMFTLRZSA-N 570.642 4.181 30 40 KIEB O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCOS(=O)(=O)c1ccc2c3c(cccc13)CC2 226861924 GUIQQTSGEUTQDK-UHFFFAOYSA-N 502.504 4.001 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1 408768818 KOPUAMXWZCQFGW-PLQXQRLBSA-N 599.503 4.143 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC#N)c(I)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409041682 JBLFVUSCBNXBKB-XQAWFANUSA-N 796.434 4.018 30 40 KIEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc1OC 409127344 PMTUAAJVYRJTEA-WOJGMQOQSA-N 559.413 4.482 30 40 KIEB CCN1C(=O)/C(=C\c2ccc(OCC(=O)OC)c(Br)c2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409160022 SAOVQEMJFGVXOX-BPRICDSQSA-N 588.480 4.097 30 40 KIEB C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4ccc(C(=O)O)cc4)C3=O)c2C)cc1 409196068 YQSXOILMRLYLDZ-HZHRSRAPSA-N 501.564 4.188 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O[C@@H](C)C(=O)OC 409325459 YUXRWGOYHOSPGX-AWEZNQCLSA-N 531.363 4.232 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1O[C@H](C)C(=O)OCC 1531318705 SQEAEXCQFJAILL-AZRQGOPLSA-N 531.363 4.232 30 40 KIEB CCOC(=O)c1ccc(/N=C(\O)C2=CC(=O)N3C(=NC(C)=C(C(=O)OC)[C@@H]3c3ccc(OC)cc3)S2)cc1 1441580 SMCWYCKNPNXEHU-QHCPKHFHSA-N 535.578 4.477 30 40 KIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C(=O)OC)cc2)cc1Cl 9007632 AQOYWBKELGJQBB-QHCPKHFHSA-N 523.973 4.390 30 40 KIEB CCC[C@H](C)N1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1 12652969 NINGDUWKKWJKIU-XWSGBAJLSA-N 502.662 4.086 30 40 KIEB C=CCn1c(COc2cccc(C)c2)nnc1SCC1=C(C(=O)OCC)[C@H](c2ccc(C)o2)NC(=O)N1 12741573 BMRKBWPYFUYOQG-QHCPKHFHSA-N 523.615 4.216 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccccc2F)nc1C 102651582 MFVFEOMOJVVQPW-XKACAACRSA-N 508.527 4.327 30 40 KIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@@H]1c1cccc(Br)c1 102875877 AVRIJGDVZNDQHU-HFEWCJDKSA-N 511.420 4.169 30 40 KIEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccccc2OC)c1 103084444 ZPZCJKWQBMJIMG-UHFFFAOYSA-N 529.014 4.203 30 40 KIEB CNCc1cc(C)nc(Sc2nc3ccc(NC(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C(=O)O)cc3s2)c1C#N 408751295 YVRVPMKMDBXDCK-MFRYECHYSA-N 505.625 4.203 30 40 KIEB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cc(Cl)cc(Cl)c3OCC#N)c2=O)=N1 409050257 SYXKDSBHTTXWOM-PRWBYUBPSA-N 528.417 4.007 30 40 KIEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(Br)c(O)c(Br)c2)S1 409076362 ARHZDJYHZCSWKZ-WQLSENKSSA-N 519.211 4.265 30 40 KIEB CNc1ccc(NC2=CC(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)cc1C(=O)N(C)C 604404847 SYIQFYIQRDYSBR-SRGMZFCMSA-N 513.978 4.020 30 40 KIEB biogenic CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1OCc1ccccc1C#N 8396101 OKWNSBRRDIKIPV-ZVHZXABRSA-N 510.550 4.376 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccccc2F)nc1C 9360293 YALIRJUANGTEOQ-FKIZINRSSA-N 508.527 4.484 30 40 KIEB COCCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N/c1ccccc1C(C)C 16035380 STQWTTUWPUEBAR-JXDROGBKSA-N 500.577 4.334 30 40 KIEB COc1ccccc1NS(=O)(=O)c1ccc(N/N=C(/C)c2cc(OC)c(OC)c(OC)c2)c([N+](=O)[O-])c1 97980710 GFQYPAFWCCBHCK-MYYYXRDXSA-N 530.559 4.266 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O 100683620 HQGQIFCFBUHSRG-OCEWKHMESA-N 548.661 4.028 30 40 KIEB COc1c2c(cc3c1[C@H](C#CCOc1ccc4c(c1)CC[C@@H]1[C@@H]4CC[C@]4(C)[C@@H](O)[C@@H](O)C[C@H]14)N(C)CC3)OCO2 105383907 JIJBIRWDXBJAGK-ZINDRXJASA-N 545.676 4.223 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3OCC#N)c(=O)n2[C@@H]1c1ccc(F)cc1 408807587 DJGJAEODFVJYTG-XQJRBFNUSA-N 729.309 4.049 30 40 KIEB C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(O)c(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC 408809773 JAGLGWWAFQFSNK-FUFNRSNVSA-N 660.546 4.371 30 40 KIEB COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(Br)ccc1OCC#N 409061092 UZNSAFPUGMMDBR-BOPFTXTBSA-N 520.792 4.152 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c(Cl)c1 409314161 FGLWWRUOCGIUFL-UHFFFAOYSA-N 561.864 4.275 30 40 KIEB O=C(Oc1c(Br)cc(Br)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccco1 409407520 GODONPYGIINERS-NXKWAJLKSA-N 534.160 4.165 30 40 KIEB Cc1ccc(C)c(Nc2nc(N/N=C/c3ccc(Br)c([N+](=O)[O-])c3)nc(N3CCOCC3)n2)c1 6244709 CFQRNLGHTBUNHI-ZMOGYAJESA-N 527.383 4.185 30 40 KIEB CCOc1cc([C@@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1OC 8430190 XJKGDOFUADFEIC-JOCHJYFZSA-N 533.463 4.319 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 8859718 PMCCBGBFJZMZCE-MHZLTWQESA-N 520.626 4.341 30 40 KIEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 32507557 GAQAVGLCWOMCDH-LKPYKVMKSA-N 504.939 4.083 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2ccccc2F)nc1C 53339228 JJHZWAYVBWBNJI-HXUWFJFHSA-N 524.526 4.321 30 40 KIEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)ccc1OCc1ccccc1 102519283 HGOHAYXQQOAJHF-TXTDGAROSA-N 527.621 4.113 30 40 KIEB CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)c1 102647858 HRQHOSSIBMRYFD-WMRKGWLDSA-N 534.653 4.333 30 40 KIEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc([N+](=O)[O-])c1 102926999 MBDLTFFHSFKEFT-DFXXOVSGSA-N 557.603 4.236 30 40 KIEB C=CCSc1nnc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)s1 223174521 IRJFUAVRONVTEB-UHFFFAOYSA-N 534.685 4.284 30 40 KIEB C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)c1 408770035 RYLHUWHZOQRMTJ-FHMSYZJOSA-N 537.641 4.447 30 40 KIEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1OCC 408913508 VGKZHVNFSHAVQN-CXUHLZMHSA-N 536.297 4.060 30 40 KIEB C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(C)cc1)C(C(=O)Nc1ccccc1)=C(C)N=2 408924422 IRPGJWRTROGNAV-RBRLEXCSSA-N 519.626 4.194 30 40 KIEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2cc(OC)c(OCC(=O)O)cc2Br)C1=O 409054236 TULFJCPHBHCSIF-NVMNQCDNSA-N 596.839 4.436 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1ccc(OC)c3ccccc13)C2=O 524731838 MDDPQXKWAUJKJF-UHXKFHBWSA-N 644.080 4.351 30 40 KIEB biogenic CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1 1531230163 PPJJWFNMBYYSLV-CCVNUDIWSA-N 651.312 4.292 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1OCC(=O)OC(C)C 1531317738 PPKWZYUKHXVQSU-LGJNPRDNSA-N 516.392 4.333 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1OCC#N 1531342940 RMTLTBWPYAOYHN-BHGWPJFGSA-N 504.728 4.458 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547139187 LNAGWYGEEMAPOP-OJZBYSJLSA-N 744.244 4.390 30 40 KIEB biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C(=O)OC)cc1 649056 KVCVKVQDBDGQRG-FQRUVTKNSA-N 505.567 4.415 30 40 KIEB Cn1ccnc1Sc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-] 100269159 VBYCGNKNLKVLOO-BUVRLJJBSA-N 545.603 4.008 30 40 KIEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2cccc(Br)c2)cc(OC)c1OC 102054654 OCXXRSNQSSSOSJ-YEJXKQKISA-N 526.391 4.064 30 40 KIEB CCOc1cc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCN2CCOCC2)ccc1O 102518487 GTKYXGVMZVNKQU-QMMFTLRZSA-N 572.658 4.432 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 103129483 ULWCPMHLOXRRSC-COFKYPDJSA-N 579.646 4.435 30 40 KIEB C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1 408596700 UPRAYYHFEYMTLU-UHFFFAOYSA-N 558.458 4.064 30 40 KIEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 408909252 GUMYHBBZXZLRQZ-HCWVEKLQSA-N 556.665 4.018 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(OC)c(OCc2ccc3c(c2)OCO3)cc1Br 408950803 MRBMGWFCJIDTOD-KTPBERFUSA-N 727.565 4.286 30 40 KIEB 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C/C(=N\Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1[N+](=O)[O-])c1ccc(Cl)c([N+](=O)[O-])c1 102982403 YTAQLFAPMKCFLF-FSJBWODESA-N 533.906 4.492 30 40 KIEB Cn1c(CCCCCCCCc2c(C(=O)/C=C/c3ccccc3)c(=O)n(C)c(=O)n2C)c(C(=O)/C=C/c2ccccc2)c(=O)n(C)c1=O 150398664 OXONRRLORBRBIM-OGGGYYITSA-N 650.776 4.399 30 40 KIEB C=CCOc1c(I)cc(Br)cc1/C=N\N[C@H](O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC 408956931 RWRBLVCPQZQRRC-UALNODDKSA-N 729.366 4.139 30 40 KIEB COc1cccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1O[C@H](C)C(=O)O 1531215951 GIAMQAYRQVLROA-UWLYNBDASA-N 502.365 4.199 30 40 KIEB C[C@@H]1C[C@@]2(O[C@H]3C[C@@]4(C)[C@@H]5CC[C@H]6C(C)(C)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)CC[C@]6(C)[C@]5(C)CC[C@]4(C)[C@H]31)O[C@H](O)[C@]1(C)O[C@H]21 2060990663 UJEUUZOTIVXLHG-OCFIYVNOSA-N 634.851 4.123 30 40 KIEB COc1ccc(Nc2nc(N/N=C/c3cccc([N+](=O)[O-])c3O)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1 14921186 YEEHWDJWEMYIIZ-ZMOGYAJESA-N 517.462 4.335 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2Cl)cc1 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CCOCCN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)SC1=Nc1ccccc1 408960170 CYBIVEJHSVVQCA-FZFZTRJPSA-N 518.639 4.141 30 40 KIEB C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(Br)c1OCC(=O)O 408989116 JYYOPMZPFIZQJY-PXNMLYILSA-N 533.762 4.269 30 40 KIEB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cccc(OCc4ccccc4C#N)c3)c2=O)=N1 409035013 ISYFAMUPMNLFKU-XQNWCSQWSA-N 535.625 4.249 30 40 KIEB CCOC(=O)COc1cc(Br)c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC 409296320 QNSXEKBMFLGHEL-UHFFFAOYSA-N 553.207 4.063 30 40 KIEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 409368765 LHYFJZNAWAPKKG-KFLPZCATSA-N 522.355 4.323 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(N)=O)c(Br)c1 1531317374 GYNMTQLLCKLEPE-LUKCILAXSA-N 536.224 4.181 30 40 KIEB COc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc(I)c1OC(C)C 689118 BBFFLKRRDMPVNO-FQEVSTJZSA-N 506.340 4.441 30 40 KIEB Cc1cc(C)cc(-n2c(N)c(-c3nc4ccc(Br)cc4c(=O)[nH]3)c3nc(C#N)c(C#N)nc32)c1 1895853 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C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccccc3F)c(OCC)c2)C(=O)NC1=S 408902658 PIZNIVRILUQXBP-MHWRWJLKSA-N 566.392 4.221 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cccc(OCc5ccccc5C#N)c4)c(=O)n32)cc1OCC 408946758 PRWRXQBKJKJUFF-MSXCPPJZSA-N 595.677 4.266 30 40 KIEB C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)c1 409044557 GXNOVNPFSSDYIL-QTTRZTASSA-N 548.661 4.159 30 40 KIEB C=CCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)OCC)c(Br)c2)C1=O 409097534 GXTIGBOCAUOXMF-MDWZMJQESA-N 505.184 4.376 30 40 KIEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(Cl)cc1 409137755 XOPYHPJHKUXPBH-UHFFFAOYSA-N 528.030 4.489 30 40 KIEB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)c(Cl)c3)C2=O)ccc1OCC#N 409274394 WPCOUSUPKGNHIB-JAIQZWGSSA-N 501.948 4.325 30 40 KIEB COC(=O)[C@@H](C)Oc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cccc1OC 409286146 XZCSVBAMSVBHDK-CQSZACIVSA-N 502.365 4.114 30 40 KIEB NC(=O)COc1ccccc1C=Nn1c(-c2cc3cc(Br)ccc3o2)nc2ccccc2c1=O 409303880 IJGJSHRHLKKWHZ-UHFFFAOYSA-N 517.339 4.319 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)O)c(OC)c1 409330616 BUYDXZNZXHTCAA-ZIAGYGMSSA-N 502.365 4.415 30 40 KIEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccc(Br)cc1 409359592 WWNHRKHWLGYPHR-UHFFFAOYSA-N 525.315 4.243 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OCC)c(OCC(N)=O)cc1Br 1531255132 ZZBGBTVRUVVXMZ-KKMKTNMSSA-N 580.277 4.409 30 40 KIEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(Cl)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 9175076 QTLYTMWHEVZPTA-MOBKVPTQSA-N 501.967 4.410 30 40 KIEB COc1ccc(C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)cc1S(=O)(=O)N1CCCC[C@@H]1C 14357757 RXGDCHIAQAKYKO-OJWZXOLNSA-N 526.655 4.296 30 40 KIEB C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 33733385 UXQWSYFERSQJSY-UHFFFAOYSA-N 519.549 4.195 30 40 KIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cc(Br)c(O)c(OC)c1 97967186 UGNFZDYEZCLHJT-IQMFZBJNSA-N 559.457 4.407 30 40 KIEB CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC 102877863 NYAJGJMJGMVXLI-YJMWBXFMSA-N 564.679 4.342 30 40 KIEB C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)c1 103023053 JITFDHMJECXHTL-UHFFFAOYSA-N 564.085 4.233 30 40 KIEB C=CCSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)s1 222582728 FPHFDEFBPVLILC-LJQANCHMSA-N 502.643 4.028 30 40 KIEB C#CCOc1ccc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc1I 408930135 SLUQWSMDVTXLLI-SGXAETBLSA-N 559.429 4.374 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)cc1Br 408944453 MNCKSLGICILMOT-JUTHHCEFSA-N 589.895 4.398 30 40 KIEB C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Br)cc2)C(C(=O)OCC)=C(C)N=3)c1 408997860 OJYLDFKUBKOCPR-RNHBDSLOSA-N 539.451 4.126 30 40 KIEB COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C\c4cc(C(C)C)c(OC)cc4C)c(=O)n32)c(OC)c1 708507 RZWLUBPCMVUZLA-QHZSLAKNSA-N 520.651 4.282 30 40 KIEB CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 9013654 MRFJVKPIFHZUGA-QFIPXVFZSA-N 502.439 4.244 30 40 KIEB COCCCN1C(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N/c1ccccc1OC 12601052 OPBIGZKDKAGNLZ-YPYXJLKGSA-N 506.422 4.455 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 13549306 DAQZJLABLMZVDJ-FQEVSTJZSA-N 508.552 4.428 30 40 KIEB CCc1cccc(CC)c1/N=C1\S[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])C(=O)N1CCOC 16035383 XWVFCFRQWTWAFN-ZJJRIXMCSA-N 514.604 4.335 30 40 KIEB C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 33386206 CFHYXWUUSCNVKV-UHFFFAOYSA-N 520.442 4.483 30 40 KIEB CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)c2C#N)C1 97963560 GUOURSWWOLZZNB-UHFFFAOYSA-N 524.624 4.212 30 40 KIEB COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 101316911 FVPVQPAFTVFBEK-OQGYQGFJSA-N 518.966 4.212 30 40 KIEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)ccc1OCC(C)C 102175457 QKAZDZMMTWZJCS-CZNAVJSXSA-N 537.613 4.082 30 40 KIEB Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1cccc(Br)c1 102539159 MBNSTKATSBIKSX-PGVNHDJNSA-N 511.420 4.087 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc(OC)c1O 408993374 DLYHADBQENLATL-PDUUCECCSA-N 552.652 4.378 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OC)c1OCc1ccccc1 409067002 NETLPLSDXDGFGR-LFVJCYFKSA-N 526.545 4.456 30 40 KIEB COc1cc(Br)cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c1OCc1ccccc1C#N 409410099 YWPCDUKYQPDLJG-CIAFOILYSA-N 504.340 4.370 30 40 KIEB CN1C[C@H](OCCOCCOCCOCCN)C[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCN(c1cccc3ccccc13)C2 1848349796 IWTUIAHWVUGDQV-XEZIGOATSA-N 823.008 4.410 30 40 KIEB COc1ccc(CN2C(=O)[C@@](NC(=O)c3cccc(OC)c3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 2244859 FPJCWEJNULKMQC-AREMUKBSSA-N 516.516 4.420 30 40 KIEB Cc1c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Cl)c2)cnn1-c1ccccc1 8835000 XKXPLZLCYJMHJN-VWLOTQADSA-N 521.017 4.135 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(O)c(OC)c2)nc1C 53306560 WITQGVDGNFUNQL-OAQYLSRUSA-N 538.578 4.442 30 40 KIEB C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 101037494 UKPXKIWGZBJPBY-UHFFFAOYSA-N 532.698 4.105 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F 101308626 DNXZAJGVJWRRRA-AYQRBTQJSA-N 583.654 4.443 30 40 KIEB COc1ccc(N2CCN(CC(=O)/N=C(\NCCc3c[nH]c4ccc(Cl)cc34)Nc3nc(C)cc(C)n3)CC2)cc1 101845078 PJNBALZUWOUDSM-UHFFFAOYSA-N 575.117 4.186 30 40 KIEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Br)cc2)c1C 102490532 LDTFPCGWGKGHPP-IAMBOQNYSA-N 555.429 4.279 30 40 KIEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccncc1 102534478 GUYPILQAEYNUSV-TXTDGAROSA-N 527.621 4.113 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(OC)c2OC)cc1Cl 102929200 YCSVTOPRCKUVME-HOGKFDNTSA-N 511.962 4.074 30 40 KIEB CCOC(=O)c1c(C)[nH]c(C(=O)/C(C#N)=c2\s/c(=C/c3ccccc3OCC)c(=O)n2-c2cc(C)ccc2C)c1C 102963950 WBKYXOKPZQSVKA-HQBGMUKQSA-N 569.683 4.422 30 40 KIEB COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 118918748 NKRULBMECTXIEI-BERQBTQWSA-N 583.682 4.197 30 40 KIEB CCCCCCCCCCCC(=O)N[C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O 150388750 LTLZGCOMTCBADO-NXXNCVOFSA-N 725.832 4.080 30 40 KIEB CCCCCCCCCCCCCCC(=O)N[C@@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 245265387 GSFASBRROJPELG-YJWDFKAOSA-N 571.708 4.277 30 40 KIEB biogenic C=CCOc1c(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc(Br)cc1OC 408939877 ISSWGFJHZDBJHS-TZPPZLRXSA-N 629.529 4.151 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2ccc(C)cc2C)c1C 408943628 FYUTXLZHWDQUHL-MHIZIFRVSA-N 589.693 4.231 30 40 KIEB CCN1C(=O)/C(=C/c2ccc(O[C@@H](C)C(=O)O)c(OC)c2)SC1=Nc1ccc(N2CCOCC2)cc1 409017517 XBRZGYIZUNYMJN-SFVIYVMYSA-N 511.600 4.008 30 40 KIEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCc1ccc(C)cc1 409401567 BIPOEZPKYJIRGA-YHDSQAASSA-N 542.373 4.328 30 40 KIEB NC(=O)COc1c(Br)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 1531383585 MRUUWMQFKAVMRN-KKMKTNMSSA-N 556.214 4.335 30 40 KIEB CCOC(=O)COc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 1531384137 FBTLPSJSHQVPJT-MZJWZYIUSA-N 506.902 4.449 30 40 KIEB C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C1=CS(=O)(=O)OC1 1570006107 CICBZJUKOHKGNN-PICRCOSDSA-N 563.068 4.305 30 40 KIEB Cc1ccccc1NC(=O)/C(C#N)=c1/s/c(=C/c2cccc(Br)c2)c(=O)n1-c1ccccc1 16779052 COEFPMVTOSZOPL-UDHMRXHWSA-N 516.420 4.112 30 40 KIEB Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@H]21 101313141 VWGBDSPPSXIHDO-OKMZTDLNSA-N 543.892 4.400 30 40 KIEB COc1cc(Br)c(O)c(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1 408592673 ZZUQTKPMPXQCKO-RDJAHTEYSA-N 503.352 4.389 30 40 KIEB C/N=C1/S/C(=C/c2cc(Br)c(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C(=O)N1C 408930473 XMPFIGUVPIKZET-DAZATKBVSA-N 504.406 4.316 30 40 KIEB COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c2ccccc21 409049627 ZJILYQFGWHUKOM-BYKCAEJGSA-N 640.652 4.193 30 40 KIEB C=CCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(C)c([N+](=O)[O-])c1)C(C(=O)OCC)=C(C)N=2 409344068 JDODJFMLWZDJIE-XPCGLTFESA-N 598.475 4.342 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1 524729567 YPLYXDDZBVOOJS-KGUQXXRSSA-N 600.020 4.091 30 40 KIEB biogenic CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc(OC)c1OCC(N)=O 1531347096 NUDGLEBXVWDQRG-SQXLOGQISA-N 566.250 4.190 30 40 KIEB COC(=O)[C@@H]1C(=O)C(C)=C2O[C@]3(C[C@]2(C)[C@@H]1C)[C@H](C)[C@H](OC(C)=O)C[C@@H]1C(C)(C)OC(=O)CC[C@]13C 1772591758 OJRXVNVACZFNQK-SKSMDZIUSA-N 504.620 4.143 30 40 KIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 8902027 DGIBFEGQUWADLT-DEOSSOPVSA-N 504.539 4.285 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(Cl)cc1C 10000908 CGRKLQQRLOQSSO-UHFFFAOYSA-N 516.023 4.104 30 40 KIEB COc1ccc2[nH]cc(CCN/C(=N\C(=O)/C=C/c3ccc4c(c3)OCO4)Nc3nc(C)cc(C)n3)c2c1 18222247 QXKYWSFLEGOSMX-WEVVVXLNSA-N 512.570 4.152 30 40 KIEB biogenic COc1ccc(Br)cc1/C=N/N(CCC(=O)NC1CCCCC1)C1=NS(=O)(=O)c2ccccc21 97971179 CVHKKSUVBBIPKH-WGOQTCKBSA-N 547.475 4.082 30 40 KIEB CC(=O)Nc1ccc(S(=O)(=O)/N=C(\NCCc2c[nH]c3ccc(Cl)cc23)Nc2nc(C)cc(C)n2)cc1 101176047 LDQDREXQQQJGSO-UHFFFAOYSA-N 540.049 4.176 30 40 KIEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1I 103858685 RRTVPRROPNJZJC-XNTDXEJSSA-N 553.150 4.285 30 40 KIEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1OCC 112245503 CLUMALGUEKAUDU-LFIBNONCSA-N 532.334 4.230 30 40 KIEB C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1OC 409043237 YMJLUAQJEDDCNI-FUFNRSNVSA-N 592.714 4.340 30 40 KIEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCC(N)=O 409274882 GNWFAUWCQRQCCQ-UHFFFAOYSA-N 572.641 4.028 30 40 KIEB CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(N)=O 409278943 FXTYGQNNQRRWDF-UHFFFAOYSA-N 580.277 4.364 30 40 KIEB CCOC(=O)[C@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409294214 AJGJKVLGNMHODN-AWEZNQCLSA-N 531.363 4.403 30 40 KIEB COc1cccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c1OCC(N)=O 409295468 FJKJWWFYGOUDQV-UHFFFAOYSA-N 502.914 4.218 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c(Br)c1 409321584 GYNMTQLLCKLEPE-GFCCVEGCSA-N 536.224 4.181 30 40 KIEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1OCC(=O)Nc1ccccc1F 409405152 GRYZKENXBYWZJU-USEHDAJUSA-N 576.806 4.409 30 40 KIEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CCSC)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 12876968 HLVVXQCDJZNGQM-GOICPGNCSA-N 516.704 4.009 30 40 KIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@H]1c1cccc(Br)c1 20219496 UUIYZRDDLUNRFU-JOCHJYFZSA-N 511.420 4.325 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@@H]2c2cc(Br)c(O)c(OC)c2)nc1C 102895944 YAXRBMXJEWJEIJ-WOOAAIBNSA-N 617.430 4.112 30 40 KIEB COC(=O)[C@H](/C(=N\N)C(=O)Nc1cc(Cl)c(Cl)cc1Cl)c1nc2ccc(Cl)cc2nc1O 104297298 HBHZLDRKDHJHNJ-HQZFXMFGSA-N 517.156 4.159 30 40 KIEB C=CCOc1c(I)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc1I 409010692 DBGBTROKOQGFIR-RSYJBZMQSA-N 613.211 4.449 30 40 KIEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1Cl 409036003 RCUKIFBCOTWEID-ZDZYTSRMSA-N 659.544 4.068 30 40 KIEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCC)c2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409355495 DJZYLQGSCXNKEM-GOSISDBHSA-N 507.616 4.171 30 40 KIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCC(=O)Nc1ccccc1F 409359922 OFXQSJSSLVQSBQ-UHFFFAOYSA-N 555.360 4.302 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1O[C@@H](C)C(=O)O 1531326292 DQPWQZWIEHNNPP-XHCMJAMOSA-N 502.365 4.244 30 40 KIEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl 32639243 LFZTZKZIXLTNKF-JLBSRVSVSA-N 505.832 4.327 30 40 KIEB C=CCOC(=O)C1=C(NCCc2ccc(OC)c(OC)c2)C[C@@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccccc1 36553463 AGRGVNONJPJBBF-PTYIDMFESA-N 535.637 4.103 30 40 KIEB Cc1cccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1C 101310812 JJFZFRFDAZSSMV-JGCNPFCHSA-N 543.711 4.041 30 40 KIEB C=CCn1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 208394373 ALIMPWLXGVNSJY-LWUPDDLQSA-N 501.583 4.078 30 40 KIEB C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)Nc2ccc(Cc3ccncc3)cc2)S1(=O)=O 224587712 MGXBJCLOPJZLQW-UHFFFAOYSA-N 505.596 4.395 30 40 KIEB CCN(CC)c1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 245319118 ZIXXGUMNSDGNAQ-SFPRFXRDSA-N 586.780 4.270 30 40 KIEB O=C(COc1ccc([N+](=O)[O-])cc1)N1N=C(c2ccccc2)C[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)F 408564367 ZICPMUFHBBYTBL-QGZVFWFLSA-N 509.334 4.132 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 408909185 GNMCRSADCOAAIG-HRLSHZPLSA-N 565.651 4.237 30 40 KIEB C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Br)cc2)C(C(=O)OCC)=C(C)N=3)c1 408997859 OJYLDFKUBKOCPR-FQWPPLDYSA-N 539.451 4.126 30 40 KIEB O=C(O)CN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccccc3)c(C(=O)O)c2)C2=C1CCCC2=O 409060196 YHGZLRKTXKDFTR-UHFFFAOYSA-N 501.535 4.462 30 40 KIEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)O 409318838 XXZWQFBKKQQBBE-UHFFFAOYSA-N 559.373 4.469 30 40 KIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)Nc1ccccc1F 409360084 OUZTYADHDLPHCC-UHFFFAOYSA-N 510.909 4.193 30 40 KIEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1)c1cc(Br)ccc1O 100989967 AVKGVMVYNIAIOU-NRFANRHFSA-N 535.822 4.109 30 40 KIEB Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(F)cc1 102169026 SIJBBQKSBMKGES-CJJGVWJISA-N 510.606 4.313 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@H]2c2ccc(O)cc2)nc1C 102883535 BPTFQBUYCFLBLN-YDJIHCHBSA-N 508.552 4.357 30 40 KIEB CCN(CC)S(=O)(=O)c1ccc(C)c(/N=C2\S[C@@H](CC(=O)Nc3c(C)cccc3C)C(=O)N2CCOC)c1 102961120 WEPOVBBRIDXCKW-TXYDOONASA-N 560.742 4.249 30 40 KIEB C#CCOc1c(I)cc(/C=C2\S/C(=N\CC)N(CC)C2=O)cc1I 103846129 VPJAFJCTFIOCHH-DZIIMNARSA-N 566.202 4.220 30 40 KIEB CCOc1cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccc([N+](=O)[O-])cc1 408958854 XDHSJUBSLJAOHT-AXKHWPSZSA-N 663.684 4.093 30 40 KIEB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3ccc(OCc4ccc(C#N)cc4)c(OC)c3)c2=O)=N1 409034889 OSJFETZNYUGUFU-HRIDGTDGSA-N 565.651 4.258 30 40 KIEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Br)c1 409126648 MBKPRTIDAWJIAX-FQEVSTJZSA-N 529.343 4.401 30 40 KIEB COC(=O)COc1ccc(Br)cc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409305370 MLNZCSXPQLHWPS-UHFFFAOYSA-N 537.208 4.479 30 40 KIEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc(Br)c2)cc1 934530 MYFAFQFNYRHNKW-OAQYLSRUSA-N 527.396 4.188 30 40 KIEB COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc(Br)c1O 53305809 INAPBVVANKDCBK-CMJOXMDJSA-N 568.424 4.352 30 40 KIEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)cc1 102935290 HNHMHQKABPNGGD-CZNAVJSXSA-N 508.615 4.017 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(OCC)c1OCC(=O)OC 408757932 DVDXEAJHUBIDSR-XDHOZWIPSA-N 557.397 4.103 30 40 KIEB C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1Br 408933418 JLBCEMPYVCPCRS-XKKBFUJGSA-N 676.383 4.353 30 40 KIEB COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(=O)N1CCOCC1 409286408 YOMVXCQAFXSHGM-UHFFFAOYSA-N 591.890 4.238 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1OCC#N 409290161 RBWOSLDSVHDHFF-UHFFFAOYSA-N 520.181 4.277 30 40 KIEB Cc1cc(C)nc(/N=C(\N=C(/O)[C@@H](C)N2C(=O)c3ccccc3C2=O)NCCc2c[nH]c3ccccc23)n1 14671513 PPKKHLLRGPDYOG-GOSISDBHSA-N 509.570 4.036 30 40 KIEB COc1ccc(NC(=O)C[C@@H]2S/C(=N/S(=O)(=O)c3ccccc3)N(C3CCCCC3)C2=O)cc1 33625469 IARSUJXGFYKJTN-LRJXLTTPSA-N 501.630 4.045 30 40 KIEB CCOc1cc(C(=O)/N=c2\c(C#N)cc3c(=O)n4ccccc4nc3n2CCCOC(C)C)cc(OCC)c1OCC 97965090 GAANRVXVSWTMPG-CDSHQWRTSA-N 573.650 4.273 30 40 KIEB CC(C)COc1ccc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)cc1Br 408600263 AUABPGCSIFHVKF-CVKSISIWSA-N 526.439 4.117 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OCC#N)c(=O)n2[C@H]1c1ccccc1Cl 408832141 RIJOTBZBQQIAKR-WLJFKGHSSA-N 528.417 4.007 30 40 KIEB C=CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1OCC 408867285 LHSMWUHSBSBSHI-UVTDQMKNSA-N 536.297 4.060 30 40 KIEB C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)OCC)=C(CCC)N=3)cc1OC 408927891 TWZFHYRFRRSMKJ-SJJVXOANSA-N 672.541 4.212 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)cc(OC)c1OCc1ccccc1C#N 408942521 DTNJHSDUEAKZKW-RIIXYJQGSA-N 708.566 4.429 30 40 KIEB C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc24)C(C(=O)N(CC)CC)=C(C)N=3)cc1 409105191 HJCWLXRGTBCFDH-WYQLEPPDSA-N 565.695 4.277 30 40 KIEB CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C\c2ccc(CN(CCC#N)S(C)(=O)=O)o2)C1=O 409137184 UKLRCNIXBBLHQX-UYRXBGFRSA-N 536.031 4.152 30 40 KIEB C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1cccc(C(=O)OCCC)c1 409344844 LBKBSKLSZOWDDW-UHFFFAOYSA-N 507.616 4.000 30 40 KIEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1OCC(=O)O 409402260 GWTMQEWQAXIMCT-UHFFFAOYSA-N 569.355 4.412 30 40 KIEB C=CCn1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 8438725 FZPDWWFBXISNBS-ASZNLBCTSA-N 557.672 4.346 30 40 KIEB CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 70698687 ZMPOEYZZEBDDGK-DVTZIPJGSA-N 550.696 4.454 30 40 KIEB COc1ccc(N2CCN(c3c(/C=C4\SC(=S)N(CCc5ccccc5)C4=O)c(C)c(C#N)c(=O)n3C)CC2)cc1 97946804 XBLGOJKOOXWTDS-DIBXZPPDSA-N 585.755 4.345 30 40 KIEB CNc1nc(N/N=C\c2cc(I)c(OCc3ccccc3C#N)c(OC)c2)ncc1F 97962975 ZUVIYIAKAKRRBB-NCAUGAEKSA-N 532.317 4.167 30 40 KIEB Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Br)cc1 101072306 KWYRFYOIFGEOCU-HFEWCJDKSA-N 520.387 4.114 30 40 KIEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)cc1OCC 102895597 NZBQDNVBVKTUIE-CJJGVWJISA-N 524.614 4.019 30 40 KIEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)c1 103137373 UTKGNPZONQODOC-QFIPXVFZSA-N 549.649 4.089 30 40 KIEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 118918831 MUAWGIQFCXPQTA-TXEXSJCKSA-N 583.770 4.052 30 40 KIEB C#CCOc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1Br 409020347 OHDBUTHKNGRWQH-LICLKQGHSA-N 508.141 4.456 30 40 KIEB C=CCOc1c(I)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1I 409108114 RUWVSIRESNLKKA-ITTMYVLYSA-N 599.184 4.058 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc1OCC 409194052 KRQGHBARUBVXFW-KQWNVCNZSA-N 600.491 4.371 30 40 KIEB C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OCC)c1OCC(=O)Nc1ccccc1C 409401600 BLFLNIZUPVUBFA-LKSLQULUSA-N 513.594 4.281 30 40 KIEB O=C(COc1c(I)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1I)N1CCOCC1 409406249 WUTFAOMGCZXZFA-UHFFFAOYSA-N 720.305 4.393 30 40 KIEB CCOC(=O)COc1ccc([N+](=O)[O-])cc1/C=N/n1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 1531289554 OKQVHBBIYBGCSA-KWRYHKOTSA-N 531.363 4.405 30 40 KIEB COC(=O)c1ccc(N2C(=O)C[C@H](S/C(=N/c3ccccc3)NCc3ccc4c(c3)OCO4)C2=O)cc1 8407741 NVWLPXHCSVXIOW-QHCPKHFHSA-N 517.563 4.045 30 40 KIEB COc1ccc2[nH]cc(CCN/C(=N\C(=O)/C=C/c3ccc(OC)c(OC)c3)Nc3nc(C)cc(C)n3)c2c1 10059719 PEAVCUMMATUPSB-YRNVUSSQSA-N 528.613 4.441 30 40 KIEB Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2c(C)cc(Br)cc2C)c1 32507226 UIMACCUIZYXOAX-QBZXNNKQSA-N 507.475 4.218 30 40 KIEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1cccc(Cl)c1 97954902 OXJOKAREVAGXKB-HSZRJFAPSA-N 533.046 4.129 30 40 KIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cc(OC)ccc2OC)cc1Cl 102482566 LTEPJWCHJJCAIZ-NXLSWJSLSA-N 525.989 4.464 30 40 KIEB COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)cc1OC 102554688 FCCYABGVBOGREO-CJJGVWJISA-N 501.535 4.139 30 40 KIEB CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)ccc1OCCC(C)C 102895816 GXUDADFTRKRDLQ-QMMFTLRZSA-N 594.705 4.425 30 40 KIEB COc1cc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCCN(C)C)cc(OC)c1OC 103947241 FFDFSSKAIAZONP-CZNAVJSXSA-N 540.657 4.429 30 40 KIEB C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 223311114 ONAYLOKLEKEVEO-PMERELPUSA-N 545.705 4.476 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(/N=N/c2ccccc2)ccc1O 408958953 XODMWIWFSSKDCI-MRGWDNFWSA-N 588.621 4.328 30 40 KIEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 409033886 FZSUHVNEXFEIPP-RDIJVTLHSA-N 540.370 4.476 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC 409275541 VPGSOXQVSNPPDO-ODLFYWEKSA-N 531.340 4.297 30 40 KIEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC#N 409281868 FIHPSRPRMVFKQN-UHFFFAOYSA-N 506.154 4.023 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1O[C@H](C)C(=O)OC 409309562 JBPAUCRHXQJCOX-GFCCVEGCSA-N 551.781 4.496 30 40 KIEB COC(=O)C[C@@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc([N+](=O)[O-])cc1 524730045 SJUJOCNVCYXBFG-PLQDTCIUSA-N 545.928 4.347 30 40 KIEB biogenic Cc1c(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C 1436836 BCYNDBSAKACDIO-XMMPIXPASA-N 510.506 4.176 30 40 KIEB O=C(C[C@@H]1S/C(=N\c2ccccc2F)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1ccc(C(=O)O)cc1 1443214 MLTQLKRKJZJQKG-RPHWMWBOSA-N 521.526 4.413 30 40 KIEB CCc1ccc(-n2c(=O)/c(=C/c3ccc(Cl)cc3)s/c2=C(\C#N)S(=O)(=O)c2ccc(C)cc2)cc1 101313156 RJEVBDSSDVTNBP-CMSGYRANSA-N 521.063 4.358 30 40 KIEB C=CCOc1c(Cl)cc(Cl)cc1/C=N\N[C@H](O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC 408944091 GHBATPMMGSXCJX-UALNODDKSA-N 593.464 4.079 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1 409405201 NGIRNWASJVDLQX-PCNTZYQVSA-N 540.370 4.476 30 40 KIEB CC(=O)NS(=O)(=O)c1ccc(-c2ccc(/C=N\n3c(C(C)(C)C)nc4ccc(Br)cc4c3=O)o2)cc1 1531136184 YTCSNZXBEMZFSC-VYYCAZPPSA-N 571.453 4.424 30 40 KIEB C=CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 2164108 MWVQAZCJDLVLHI-ZDQFFALBSA-N 569.079 4.424 30 40 KIEB COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(OCc2ccccc2)c1 9424163 PAGLKLAVSGYFCI-SANMLTNESA-N 501.535 4.262 30 40 KIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OCCC)cc2)cc1 20264467 PXFKRQVFAPIPMD-MHZLTWQESA-N 520.626 4.341 30 40 KIEB COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CO/N=C1\C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 70672579 CWWFMLSGAXITSE-XTBKEAPWSA-N 550.696 4.455 30 40 KIEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)ccc1OCc1ccccc1 102600372 MFWANFNFZXMBET-WGGXKBPPSA-N 558.631 4.419 30 40 KIEB COc1ccc(N=C2NC(=O)/C(=C/c3cccc(OS(=O)(=O)c4ccccc4[N+](=O)[O-])c3)S2)cc1 408890967 JEYDQCCYKRKRFS-ZHZULCJRSA-N 511.537 4.263 30 40 KIEB COc1ccc(Br)cc1/C=C1/S/C(=N\c2cccc(C(=O)N3CCOCC3)c2)N(C)C1=O 409166451 DSUPNFGPFDDNQE-SQJAOTTLSA-N 516.417 4.164 30 40 KIEB NC(=O)COc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1 409295553 DXWXGKLNHVPFNB-UHFFFAOYSA-N 517.339 4.319 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCC(=O)O 409312094 JJUOLXIHCPRNOS-UHFFFAOYSA-N 508.756 4.119 30 40 KIEB CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)O 409322887 LPBHOSGFWVYHKK-AWEZNQCLSA-N 502.365 4.417 30 40 KIEB CCOc1cc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)cc(I)c1OCC(=O)O 409334662 HWKPMYJQNRNODA-VOYULFLZSA-N 530.365 4.028 30 40 KIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1Oc1ccc([N+](=O)[O-])cn1 409357488 JKRNYTJZURHGED-UHFFFAOYSA-N 573.303 4.083 30 40 KIEB NC(=S)N/N=C/c1cc(I)c(OCc2ccc(Br)cc2)c(I)c1 409384005 UZKSSSFWEAKMMD-IFRROFPPSA-N 616.060 4.404 30 40 KIEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(O)cc1 2074444 BZRFUTXIRYJSFC-HRFSGMKKSA-N 507.583 4.351 30 40 KIEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccc(C)o3)cc2)c1 8740474 HCHZBKYJEXRUHF-HHHXNRCGSA-N 516.594 4.386 30 40 KIEB COc1ccc(/C=C2\Oc3c(CN4CCN(Cc5ccc6c(c5)OCO6)CC4)c(O)cc(C)c3C2=O)c(OC)c1OC 71388993 SAFJSNDJNDGTDB-DICXZTSXSA-N 574.630 4.389 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OC 97952272 SGSZKSDCRNLPDD-NRFANRHFSA-N 538.578 4.437 30 40 KIEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 101287044 PLUIJAYJRGSPDE-ZHHPLPSFSA-N 506.511 4.200 30 40 KIEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCCS(=O)(=O)c1ccc(Br)cc1 102204412 JZGOCNWJWVMQJD-UHFFFAOYSA-N 524.462 4.380 30 40 KIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)ccc2OC)cc1Cl 102529215 NEPGWSYHOSFBNM-AYWGPLOBSA-N 502.995 4.129 30 40 KIEB Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Br)c2)cnn1-c1ccccc1 102928274 WSTAHUNZGGREGD-AYWGPLOBSA-N 523.431 4.317 30 40 KIEB C/N=C1/S/C(=C\c2cc(I)c(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C(=O)N1C 103842997 QUSXDLHUAHOQQJ-UXVYDAHRSA-N 551.406 4.158 30 40 KIEB C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1I 409043531 MWBLGYSDWKTCRR-ZDZYTSRMSA-N 795.446 4.128 30 40 KIEB O=[N+]([O-])c1ccc(Oc2ccc(/C=N\Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)cc2)nc1 409195106 PFJYNGTZPXXQCN-PKAZHMFMSA-N 503.567 4.394 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1O[C@@H](C)C(=O)OC 409288591 HXOMKLZLIASPSF-LBPRGKRZSA-N 522.783 4.206 30 40 KIEB C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409357262 IGMAEASKJKTONP-LJQANCHMSA-N 525.078 4.049 30 40 KIEB CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)/C1=N\Nc1ccc(S(=O)(=O)O)cc1 97958074 CBCKZWYJBWNAKF-QJOMJCCJSA-N 520.390 4.010 30 40 KIEB COC(=O)C1=C(C)N(c2ccc(Br)cc2)/C(=C\c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)C1=O 100274999 QWFQQAPSXWMXNH-MQXJPVLKSA-N 555.425 4.000 30 40 KIEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl 101303698 OISHDQCPFDADPO-KONZYGLOSA-N 505.832 4.327 30 40 KIEB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 101304320 QSTSVKQDVFYMAS-KLCSEFQFSA-N 564.129 4.073 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C 102528663 AHSAIQCDTAQRBO-HVESIFNPSA-N 513.915 4.426 30 40 KIEB CCOC(=O)[C@](NC(=O)Nc1ccc([C@@](O)(C(=O)OCC)C(F)(F)F)cc1)(Oc1ccc(F)cc1)C(F)(F)F 103539928 YHXSURLGOBSUON-RTWAWAEBSA-N 570.414 4.161 30 40 KIEB C=CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 408830281 NVCXCDRIXSVMEF-WLGHQHAYSA-N 539.053 4.334 30 40 KIEB C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(C(=O)O)cc3)c(I)c2)C(=O)NC1=S 408902396 ILIAYTIYTQZMSU-OVCLIPMQSA-N 627.254 4.144 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1Br 408935117 MPBKTYWEXLRRNK-KXERKJKRSA-N 599.503 4.143 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(/N=N/c2ccccc2)ccc1O 408958951 XODMWIWFSSKDCI-LDIJXLMNSA-N 588.621 4.328 30 40 KIEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1Br 409091451 UNLACJXEOGFOME-ASSGYOTOSA-N 596.547 4.440 30 40 KIEB COc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc(I)c1OC 409170161 UBGIZMKLVWOELJ-RQZCQDPDSA-N 506.321 4.417 30 40 KIEB C#CCOc1c(I)cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1I 409228764 DTBRAIMBDVRLIZ-WOJGMQOQSA-N 598.178 4.309 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC(=O)OCC 409325753 APRZBRBFLRIFIY-UHFFFAOYSA-N 516.392 4.334 30 40 KIEB Cc1c(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C 1436835 BCYNDBSAKACDIO-DEOSSOPVSA-N 510.506 4.176 30 40 KIEB COc1cc(OC)cc(C(=O)/N=C(\NCCc2c[nH]c3cc(OC)ccc23)Nc2nc(C)cc(C)n2)c1 8758420 ZFIPCYGGKXELOC-UHFFFAOYSA-N 502.575 4.041 30 40 KIEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccc(Cl)cc2)cc(OC)c1O 12621834 LIKPGEKMNBAWPH-FSJBWODESA-N 506.924 4.218 30 40 KIEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@H]3c2cccnc2)cc(OC)c1OC 22824197 WFJCULUWPBMGBW-XCLFUZPHSA-N 501.465 4.133 30 40 KIEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc(OCC)c1O 27104054 CPEQKSIBASWPKC-KQWNVCNZSA-N 523.611 4.031 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@H]2c2cccc(OC)c2OC)nc1C 97951627 PPFLTELXNOVXHQ-HXUWFJFHSA-N 538.578 4.355 30 40 KIEB Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)NCCN2CCOCC2)cc1 98042816 FRKZDCSJAQAROM-HKBQPEDESA-N 544.696 4.367 30 40 KIEB Clc1ccccc1Cn1cc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c2ccccc21 100258691 VNFRCJYXSZLSEK-UXHLAJHPSA-N 532.048 4.252 30 40 KIEB COc1ccc(CC/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)cc1OC 118920399 DUKDVBVPSCXKKO-SZFCKAKTSA-N 567.723 4.030 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 229784270 DBLWBCVBSZTWIW-PPVMNKIRSA-N 552.381 4.332 30 40 KIEB O=C(O)COc1cc(Br)ccc1/C=C1/SC(=Nc2cccc(I)c2)NC1=O 408748537 DSGBPUMLPXVRCY-GIDUJCDVSA-N 559.179 4.409 30 40 KIEB C#CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1OC 408936697 IGZGLKXKKZWTHB-OCEWKHMESA-N 625.541 4.369 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1c(C)n(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12 408939187 BAJISJHTXIBBOQ-DNNPFGRSSA-N 656.696 4.427 30 40 KIEB C#CCOc1cc(Br)c(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1OC 408985404 WSIWGUGEQINZLU-NVNXTCNLSA-N 503.736 4.098 30 40 KIEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(N(C)C)cc3OCC(=O)N3CCOCC3)cc12 409291563 XXAYQCOCQGJXKB-UHFFFAOYSA-N 581.629 4.004 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC(=O)OC(C)C 409323734 PPKWZYUKHXVQSU-UHFFFAOYSA-N 516.392 4.333 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1 1531227207 YYJCLPPIRPAKEN-CCVNUDIWSA-N 606.861 4.183 30 40 KIEB Cc1cc(C)nc(NS(=O)(=O)c2ccc(/N=C/c3cc(Br)cc([N+](=O)[O-])c3O)cc2)n1 5345210 JLACVTUEBDYSKG-UFFVCSGVSA-N 506.338 4.021 30 40 KIEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1F 9013511 NPEWXHMIPDLGHL-QHCPKHFHSA-N 502.970 4.177 30 40 KIEB COc1ccc(Nc2nc(N/N=C/c3ccc(OC)c(O)c3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1 14921183 WSRRAPHPZCNCJP-AFUMVMLFSA-N 502.491 4.436 30 40 KIEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCOC)cc1OC 16735039 JRFPHHSZBZZFDA-RUZDIDTESA-N 511.571 4.260 30 40 KIEB CC1(C)Cc2c(C#N)c(SCC(=O)c3ccc(Br)cc3)nc(N3CCOCC3)c2CO1 19313081 FUWIQRCRAUNQST-UHFFFAOYSA-N 502.434 4.379 30 40 KIEB C[C@]12C=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@H](O)c3ccccc3)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 85902185 NAXGFINKMZYUEU-SGZCODQESA-N 536.669 4.152 30 40 KIEB COc1cccc(/N=C(O)/C(C#N)=c2\s/c(=C/c3cccc(Br)c3)c(=O)n2-c2ccccc2)c1 97968764 SDMKPOQAVZXWAJ-RPBGBGCUSA-N 532.419 4.461 30 40 KIEB O=C1C(/C=N/c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)N(c2ccccc2)N1c1ccccc1 104194043 KYWBWBIBTZPDNV-WPWMEQJKSA-N 517.592 4.257 30 40 KIEB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1 150424548 HVGAGKNTAUIYQJ-QHFRQTJGSA-N 641.553 4.029 30 40 KIEB C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(OC)c(OC)c1 223246272 DRGBSQXUHMENOM-SANMLTNESA-N 502.611 4.197 30 40 KIEB C#CCOc1c(I)cc(/C=N/OCc2ccccc2C#N)cc1I 408595342 WFRDPJBHIOAZBG-SSDVNMTOSA-N 542.114 4.330 30 40 KIEB CCOC(=O)COc1cc(Br)c(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OC 408799629 ZQZFWWBPIKSDJI-MKZGBUHGSA-N 549.399 4.332 30 40 KIEB C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccc(F)cc3)c(OCC)c2)C(=O)NC1=S 408901383 DUFGJADMFOXDGQ-LICLKQGHSA-N 566.392 4.221 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(OCc2cccc([N+](=O)[O-])c2)c(OC)c1 408957921 UOSNHYYGYFXJGJ-JEUQEEEISA-N 775.553 4.308 30 40 KIEB COC(=O)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409286378 YNVDKZDIUXYVOH-CYBMUJFWSA-N 531.363 4.187 30 40 KIEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1 409330848 BQYCDFXTDGIWOR-UHFFFAOYSA-N 628.480 4.243 30 40 KIEB O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2cccc(F)c2)c(I)c1 409357343 ITDAAIBXUZTLPG-UHFFFAOYSA-N 515.282 4.307 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@H]1c1ccccc1 100618297 SJLHIACVRBVNDV-PKYOQBLNSA-N 565.651 4.258 30 40 KIEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@H]3c3cccc(Cl)c3)oc12 102534718 RGJXJWQLEOVRBW-AYWGPLOBSA-N 510.974 4.239 30 40 KIEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3CC)N(C)C2=O)cc(I)c1OCC(N)=O 408914746 WAWSCTAJCKBEES-FXDVSAFYSA-N 565.433 4.350 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc(OCC)c1O 408995602 MMQGGJPRZWAWQL-MKWGYRPRSA-N 548.661 4.028 30 40 KIEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCC#N)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12 409098905 MQSIWOZPZRZYFV-HMXFMCBNSA-N 566.683 4.168 30 40 KIEB CCOc1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)O 1531337211 NAYPKJYQOYPVKN-BTIIEKFUSA-N 547.362 4.325 30 40 KIEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)OC(C)C 1531383777 BCCIDFPOYKXRIW-RWPZCVJISA-N 516.510 4.193 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(Br)o4)c(=O)n32)cc1OCC 2121252 IRWDBZHAKYISCB-QFXXMJIKSA-N 573.465 4.117 30 40 KIEB COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)ccc1OCCC(C)C 98046553 JZZULHNPIWDUGS-MHZLTWQESA-N 538.641 4.421 30 40 KIEB CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cc(Br)ccc21 100873396 QWVLVXCLRPWLEP-COOPMVRXSA-N 590.525 4.061 30 40 KIEB CCN(CC)c1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1 101319203 QOWZEHADAJPSNM-YAVRCDHUSA-N 522.092 4.175 30 40 KIEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(CC)CC)cc1OC 102889716 HDBFQIBEROPRBQ-CJJGVWJISA-N 524.614 4.019 30 40 KIEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cn(Cc3ccc(I)cc3)c3ccccc13)[C@H]1C=C[C@H]2C1 104361007 QDJUNPLPALWWIJ-ABEJACHQSA-N 521.358 4.435 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409030819 FJNSOZABCTWQPH-FLGOMVIPSA-N 667.740 4.199 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCC(=O)Nc1ccccc1 409406828 RFXSNNFKWMQMDA-FLBGIQCYSA-N 538.398 4.006 30 40 KIEB CC1=C(C)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)C[C@@H]2C(=O)C(O)=C(C)[C@@H]2[C@H](C)CC=C[C@@H]3[C@@H]1O 1775964058 PRTGSLLKDHOTJT-NTYSAUDDSA-N 528.649 4.341 30 40 KIEB biogenic,in-vitro CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccc(Cl)c1 20150219 PWZMDCKEEOMTSI-JOCHJYFZSA-N 502.011 4.382 30 40 KIEB COc1cc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])cc(OC)c1OC(C)=O 97982384 IEHUXFXBVGIUCN-DHRITJCHSA-N 548.961 4.438 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@@H]1c1cccc(OC)c1OC 100674139 ZDHCDLZXWOGMOC-LZYPDUGYSA-N 549.620 4.426 30 40 KIEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)cc1OCC 101310466 MVICGJIWKQXGFH-UUALVTFQSA-N 528.561 4.438 30 40 KIEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1 101315207 UGMVKLPYQYNWHC-ONQGDUAMSA-N 520.626 4.183 30 40 KIEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102698403 KRRIKBZNOWQIMR-CJJGVWJISA-N 508.615 4.017 30 40 KIEB CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/C=N/c2cc(Br)c(O)c(Br)c2)c(Cl)c1 150384767 YLVYYRAXLCEZDT-FSJBWODESA-N 648.779 4.080 30 40 KIEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OS(=O)(=O)c1ccc(C)cc1 408761323 INBVBCADUWANOK-OEAKJJBVSA-N 500.489 4.424 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)ccc1OCc1ccc(C#N)cc1 408947430 JHQIKZWXHZQVJE-NJJIWPJDSA-N 678.540 4.420 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OC)c1OS(=O)(=O)c1ccccc1 409066648 LYFCNQQKWKCDMQ-LFVJCYFKSA-N 546.601 4.475 30 40 KIEB C#CCOc1c(Br)cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1OC 409075609 SFHIZSPTXMWJNZ-UHFFFAOYSA-N 528.399 4.358 30 40 KIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)Nc2ccccc2)c([N+](=O)[O-])c1 409286164 YBUDCEJHYAAFOZ-UHFFFAOYSA-N 536.342 4.275 30 40 KIEB CCOc1cc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2C(C)C)cc(OCC)c1OCC 18024372 YWKHTEGMVLELGZ-HMZBKAONSA-N 529.597 4.347 30 40 KIEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cc1F 102377920 YQQNEDBPYSNFTJ-CZNAVJSXSA-N 510.606 4.490 30 40 KIEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccc(F)cc3)cc2)c1 102728301 YRPMJABNNWXFPG-DFXXOVSGSA-N 530.596 4.467 30 40 KIEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@H]1c1cc(OC)c(OC)c(OC)c1 104217446 QPBUEZWCAICBGA-SBXHHDGASA-N 513.587 4.124 30 40 KIEB C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 118921748 JBTNOWZKLJGRBH-SFOLAHGGSA-N 577.722 4.337 30 40 KIEB O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@@H]1C=Nc1ccc(Br)c(Cl)c1 408536559 SBOZRCWUTXBDIY-GFCCVEGCSA-N 546.546 4.309 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2ccc(C)c(C)c2)c1C 408945505 HQZPDZPQUMQDFJ-DTJLTPKNSA-N 589.693 4.231 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4ccc(OCc5ccc(C#N)cc5)c(OC)c4)c(=O)n32)cc1OCC 408947646 QPBUKOXVROKFKS-XAKDBBPCSA-N 625.703 4.275 30 40 KIEB CC12c3ccccc3C(C=O)(c3ccccc31)[C@@H]1C(=O)N(c3ccc(I)cc3)C(=O)[C@H]12 408994962 JZVCUULPYDWPSU-FPMFRTRJSA-N 519.338 4.215 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(OCC(=O)O)cc2)c1C 409294694 BHKNNJDUJQMGPY-UHFFFAOYSA-N 523.387 4.475 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1c(F)cc(F)cc1Br 409342213 ARSSHUOSVRMZTM-UHFFFAOYSA-N 536.402 4.474 30 40 KIEB C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OCC)c1OCC(=O)Nc1ccccc1F 409403070 GVJSMMVTXHSKAV-QSCAOHDJSA-N 517.557 4.111 30 40 KIEB COC(=O)[C@@H](C)Oc1c(I)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 409405286 SYVZQUWKZNSKCI-MRXNPFEDSA-N 583.382 4.499 30 40 KIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Br)cc2)c(C)c1 1103558 DCMGQZFXPKMTHP-DEOSSOPVSA-N 543.458 4.457 30 40 KIEB NC(=O)c1ccc(N/N=C2\C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccc([N+](=O)[O-])cc2)cc1 9553477 QSGZQTBAKQTJCI-IADYIPOJSA-N 511.523 4.036 30 40 KIEB C=CCN(CC=C)c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc3c(c2)OCO3)C1=O 16700554 TUMMGAOOMRKYRL-STZFKDTASA-N 518.620 4.003 30 40 KIEB N#Cc1c(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccc([N+](=O)[O-])c4)[C@@H]3C2=O)sc2c1CCCC2 102184442 NGCTWBZWYZCEQF-VABKMULXSA-N 500.536 4.458 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)cc1Br 105496945 ZPUPXKFEJHJWOM-PNZYDNNZSA-N 599.503 4.143 30 40 KIEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1I 408739405 BNRPDGKABPRFDU-OQLLNIDSSA-N 614.177 4.435 30 40 KIEB C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 408818111 OYLRPFWKZRXGOZ-LJJBLSSYSA-N 601.906 4.235 30 40 KIEB COc1cc(/C=N\c2ccc(I)c(C)c2)cc(I)c1OCC(=O)O 408905148 UKTNEYCARPFKTA-ZBKNUEDVSA-N 551.118 4.427 30 40 KIEB O=C(O)COc1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1I 409065111 GFOWIFAICHESNJ-QPSGOUHRSA-N 509.178 4.128 30 40 KIEB COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(I)c1OCC(N)=O 409282171 MSERAZZANLITIW-UHFFFAOYSA-N 622.341 4.442 30 40 KIEB C=CCc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(OC)c1OCC(N)=O 409284907 UUFAQYFKKLQISD-UHFFFAOYSA-N 508.534 4.293 30 40 KIEB C#CCOc1c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Br)cc1OC 409285566 OFCPAYBWDBXGNN-UHFFFAOYSA-N 519.193 4.387 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC)c([N+](=O)[O-])c1 409318062 URNQTRHPNQLUSF-ZDUSSCGKSA-N 517.336 4.015 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)O)c(I)c1 1531268596 LDGIYBIIHLGTHW-AUEPDCJTSA-N 570.181 4.062 30 40 KIEB COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)c(OC)cc1Br 9559952 OYAJRUUCGDHOTA-GOEBONIOSA-N 516.388 4.488 30 40 KIEB Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21 101313146 VWGBDSPPSXIHDO-KQELZWPXSA-N 543.892 4.400 30 40 KIEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)c(C(F)(F)F)c2)cc1 101316782 UMWZXILPNNJELR-SIZOGPLSSA-N 518.966 4.212 30 40 KIEB Cc1cc(C)nc(N/C(=N/C(=O)CN2CCN(Cc3ccccc3)CC2)NCCc2c[nH]c3ccc(Cl)cc23)n1 101318876 XNKSEWMAIPQESD-UHFFFAOYSA-N 559.118 4.173 30 40 KIEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(I)cc1 102517506 PEPNYMNAJSSSRW-GHNGSUTGSA-N 511.743 4.403 30 40 KIEB O=[N+]([O-])c1ccc(N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 102984282 RZPQQAXYRWTVDR-LSHDLFTRSA-N 519.879 4.132 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2[C@@H]2C=CC(C(C)(C)C)=CC2)cc1OC 103871426 OIWNGZNKFAXCKU-QSMPVUTPSA-N 524.658 4.024 30 40 KIEB C#CCOc1cc(Br)c(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OC 408788755 FYPVBIRQDOHSTR-YVQDBNNVSA-N 501.358 4.402 30 40 KIEB C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OC(C)C)cc1)C(C(=O)OCC)=C(C)N=2 408849045 UWVDTQIPVCVIGT-ASSGYOTOSA-N 518.635 4.150 30 40 KIEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2cc(OC)c(OC)c(OC)c2)cc1OC 20085988 RUQLXGKTFSDLHI-PEBXRYMYSA-N 507.543 4.117 30 40 KIEB C=CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1OC 103858908 PSUDWDPBOYFXBT-OQLLNIDSSA-N 536.176 4.451 30 40 KIEB O=[N+]([O-])c1cccc([N+](=O)[O-])c1/C=N\Nc1nnc(N/N=C/c2c([N+](=O)[O-])cccc2[N+](=O)[O-])c2ccccc12 104079741 QJQKWKADYMXPOK-QEUMEHMPSA-N 546.416 4.155 30 40 KIEB COc1ccc(N2C(=O)/C(=N/Nc3ccccc3OC)C(=O)N(c3ccc(I)cc3)C2=S)cc1 104142285 DOVMDFHFMWABDG-SZXQPVLSSA-N 586.411 4.441 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1 408736154 IPPMJXDLAPLFNK-FCYPAOMHSA-N 502.636 4.487 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1OCC(=O)OC 408778630 JDGGRSPMEFLGDZ-YBFXNURJSA-N 527.371 4.013 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCc2cccc([N+](=O)[O-])c2)c(OC)c1 408951974 NRANHIXGIZIWCF-CFXZTRMJSA-N 728.553 4.465 30 40 KIEB COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(=O)N1CCOCC1 409306196 PGOLVWQCUXOGAX-UHFFFAOYSA-N 622.314 4.173 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@@H](C)C(=O)O)c([N+](=O)[O-])c1 409332585 HISYQSSUZIRBKV-OLZOCXBDSA-N 547.362 4.323 30 40 KIEB N#Cc1c(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2-c2ccccc2)sc2c1CCCC2 6474630 SNVUGOQVWWKQCU-UHFFFAOYSA-N 620.782 4.498 30 40 KIEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1 8836950 YPCZUOFERLWWPH-UUALVTFQSA-N 522.642 4.407 30 40 KIEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCOC)cc1OC 16735036 JRFPHHSZBZZFDA-VWLOTQADSA-N 511.571 4.260 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@H]1c1cccc(OC)c1 17166822 SBRDVWVGTPALPR-UCGXPXSYSA-N 519.594 4.418 30 40 KIEB CCc1ccc(-n2c(=O)/c(=C\c3ccc(OC)c(OC)c3OC)s/c2=C(C#N)\C(O)=N\c2cccc(OC)c2)cc1 97981784 KFRFRAPJWCEVRV-SKKUDDIRSA-N 571.655 4.287 30 40 KIEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)cc1OCC 101310468 MVICGJIWKQXGFH-ONQGDUAMSA-N 528.561 4.438 30 40 KIEB Cc1c(Cl)cccc1NC(=O)C[C@@H]1S/C(=N/c2ccccc2)N(CCCN2CCOCC2)C1=O 102962224 UVPVFYLYCVLTBD-GOTSBPSXSA-N 501.052 4.331 30 40 KIEB CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12 103841397 DPRLLHNKKFBVEP-HZHYMEEXSA-N 623.609 4.413 30 40 KIEB N#CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1Br 103851625 SEMJPZRPNHOXDS-YRNVUSSQSA-N 539.180 4.084 30 40 KIEB CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 103854619 DXXPXKXDAMLNDW-AYWGPLOBSA-N 502.479 4.406 30 40 KIEB C=CCOc1c(Br)cc([C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1Br 408568822 USXJCPMCCGRCDZ-PTMPUTRESA-N 537.208 4.345 30 40 KIEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(I)c1OCC(=O)O 409075120 USXQAEFJBZCLFY-QPJQQBGISA-N 539.204 4.136 30 40 KIEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cn(CC#N)c4ccccc34)c(=O)n2[C@H]1c1ccc(Cl)cc1 409100876 XCBHDSLMFGWOCL-MKWGYRPRSA-N 544.080 4.235 30 40 KIEB CCOC(=O)[C@@H](C)Oc1c(OCC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c1Br 409403679 AOBVPCHOCBTJED-HVCLXXKLSA-N 584.261 4.082 30 40 KIEB CC[C@@H]1CCCCN1[S@](=O)(O)=C1C=CC(=NC(=O)CSc2nnc3c(C)cc4cc(OC)ccc4n23)C=C1 409416044 SPOYFVJWMJEWBP-OAQYLSRUSA-N 553.710 4.495 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@@H](C)C(=O)OC)c([N+](=O)[O-])c1 1531231888 ZHWLKEROEOJLPR-OXPBTBPMSA-N 561.389 4.412 30 40 KIEB C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2)c1 3397774 LNCAVIJNCWJFCN-UHFFFAOYSA-N 516.522 4.150 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(C)cc2)nc1C 16741451 QFRMLGGRUKNKLW-HXUWFJFHSA-N 506.536 4.101 30 40 KIEB Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2Cl)c1 32507636 GEWYCBYHWYANTC-OLRZEJHZSA-N 513.866 4.255 30 40 KIEB C=CCOc1ccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@@]23C(=O)Nc2ccccc23)cc1 39353188 DWDPYYVDAOVSMO-GLKSXAEWSA-N 505.574 4.266 30 40 KIEB CCOc1ccccc1N1CCN(C2=C(O)c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccc(C)cc2)CC1 97951048 VTSUYRPRFMEBHE-BXVZCJGGSA-N 531.634 4.469 30 40 KIEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 101288304 URWXWPHVBBGWBZ-UUALVTFQSA-N 520.626 4.183 30 40 KIEB CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(C)=O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C4=O 263608701 UGKRWMODVPEVNZ-WZBOZRCISA-N 779.836 4.421 30 40 KIEB C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1I 408802770 HFDVYDCKWSONNV-VLOXRPPESA-N 728.321 4.159 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(C)n(-c5cccc(C(=O)O)c5)c4C)c(=O)n32)cc1 408852077 HVKPRYIRLDSKBZ-LAUBZIAYSA-N 597.693 4.469 30 40 KIEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1 409288920 JRUNCASXUYBBCV-UHFFFAOYSA-N 606.861 4.138 30 40 KIEB CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)c1 15837133 WODGQFPWECYJCF-HRFSGMKKSA-N 520.626 4.099 30 40 KIEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(Br)c1)c1ccc(Cl)cc1 20025722 DRNMOHOWETWYLK-FQEVSTJZSA-N 505.796 4.013 30 40 KIEB COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Br)cc2)c1C 53319181 VQRKDTQECCZXNO-OAQYLSRUSA-N 541.402 4.046 30 40 KIEB CCOC(=O)C1=C(CSc2nc(C(F)(F)F)cc(C)c2C#N)NC(=O)N[C@@H]1c1ccc(OC)c(COC)c1 98045784 HCUOYRZSDSUXAT-OAQYLSRUSA-N 550.559 4.399 30 40 KIEB O=C1/C(=N/Nc2ccc(I)cc2)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1 100006078 VNBHUQFERFYEJC-HIXSDJFHSA-N 511.279 4.418 30 40 KIEB C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OCC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2 100189704 BAMPBVUSMDJVHV-HPFVHPJRSA-N 548.661 4.161 30 40 KIEB CCOc1cc(Br)c(N2/C(=N\C(=O)C(CC)CC)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OCC 101311311 FEICXOWJEDULOR-FCKOFNPBSA-N 533.510 4.284 30 40 KIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 102931420 QWSKGENOTPSIQY-CJJGVWJISA-N 508.615 4.017 30 40 KIEB C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 223533312 RQQTTZAZHCQXLK-SSEXGKCCSA-N 561.704 4.141 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F 226845039 ODTIBGXNJRXUOK-OIZVHTBPSA-N 612.543 4.326 30 40 KIEB C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OCC)c1OS(=O)(=O)c1ccc(Cl)cc1 409080956 ONJAYMHJSXABCG-DEDYPNTBSA-N 521.016 4.341 30 40 KIEB COC(=O)[C@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409283853 SEEISXPALSCUBT-ZDUSSCGKSA-N 517.336 4.013 30 40 KIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCC(=O)Nc1ccccc1 409343667 INCVABKNKWLFRD-UHFFFAOYSA-N 537.370 4.163 30 40 KIEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O 409402896 GPRBYBZNLGFKHP-MRXNPFEDSA-N 502.483 4.105 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(O[C@@H](C)C(=O)OC)c([N+](=O)[O-])c1 1531332674 SGYCPKAJIRHDTO-JBBSTVMTSA-N 551.781 4.496 30 40 KIEB CCOc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 6089726 BQJZVIAGCDSAAM-NDZAJKAJSA-N 584.593 4.424 30 40 KIEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1coc2ccc(C)cc2c1=O 20190917 UNHASRZMNROZFB-PNDGYVOYSA-N 525.623 4.011 30 40 KIEB O=C(O)c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N/c3ccc(F)cc3)S2)cc1 100570928 MLAMKBKINDDSBJ-RPHWMWBOSA-N 521.526 4.413 30 40 KIEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)ccc1OCc1ccccc1 102494540 XUCWFWVIUMCWCG-CJJGVWJISA-N 515.566 4.466 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 226849004 JVVJQPNFZFQHEU-LMEHHIQNSA-N 583.654 4.443 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCc3ccccc3C#N)c(=O)n2[C@H]1c1ccc(F)cc1 408796082 DIJKLFWWAVROKZ-FUFNRSNVSA-N 583.641 4.397 30 40 KIEB C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)OCC)=C(CCC)N=3)cc1OC 408927890 TWZFHYRFRRSMKJ-GTWFGUSFSA-N 672.541 4.212 30 40 KIEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)c(Br)cc1OCC(=O)Nc1ccccc1 408929255 ISCWNJUVGYFTGQ-OKJGYWFCSA-N 504.406 4.397 30 40 KIEB COc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OCC(=O)Nc1ccccc1 409277464 BYISJSRZRJHXBN-UHFFFAOYSA-N 521.371 4.376 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)OC)c(Br)c1 409286963 XPIJGMVWHQUTOC-GFCCVEGCSA-N 537.208 4.306 30 40 KIEB C#CCOc1c(OCC)cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409316212 PLYKIRYNTLHALV-UHFFFAOYSA-N 513.348 4.313 30 40 KIEB O=C(COc1c(Br)cc(Cl)cc1C=Nn1c(O)nc2ccccc2c1=O)Nc1ccccc1 409341130 CSIODMIAXHAZQC-UHFFFAOYSA-N 527.762 4.418 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409355066 ITXKJWMFYSXNOX-GOSISDBHSA-N 507.616 4.171 30 40 KIEB COC(=O)C[C@@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(OC)cc1OC 524730807 YBQAXLGNISJVRY-NGTFFEPXSA-N 560.983 4.456 30 40 KIEB biogenic COc1ccc(CCN2C(=O)[C@](NC(=O)c3cc(OC)c(OC)c(OC)c3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 1838842 BONDIXKFRKNBSQ-LJAQVGFWSA-N 590.595 4.480 30 40 KIEB CCOC(=O)[C@](NC(=O)c1ccc(F)cc1)(Nc1nc2ccccc2nc1C(F)(F)F)C(F)(F)F 5225854 QICLERCCDFMZTO-LJQANCHMSA-N 504.362 4.451 30 40 KIEB biogenic C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC=C)cc3C)=C(O)C(=O)N2CCN2CCOCC2)cc1 9994427 NWKCIZAFCNCHKA-HHHXNRCGSA-N 518.610 4.035 30 40 KIEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OC)c1OCc1ccc(Br)cc1 59139290 SHCRQPMDTMBQCQ-UHFFFAOYSA-N 515.429 4.364 30 40 KIEB CS(=O)(=O)N(C[C@H](O)CON=C1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 95117228 OLCKYFOAZNDSHO-SFHVURJKSA-N 501.402 4.026 30 40 KIEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 97955082 RWKIBHYLCHQTSW-LRTDBIEQSA-N 548.573 4.131 30 40 KIEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(Br)c2)c1C 102866709 PYSDKHMVXIDNAC-HFEWCJDKSA-N 555.429 4.279 30 40 KIEB C[C@]12C=C/C(=N\OCC(=O)N[C@@H](C(=O)O)[C@H](O)c3ccccc3)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 118918968 NAXGFINKMZYUEU-DONDPINHSA-N 536.669 4.152 30 40 KIEB CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)C1 150401645 ZJVMTODUYJMIDT-HBPDYJPNSA-N 750.835 4.269 30 40 KIEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OCC 408784038 RXFNAYYZOYIGHT-DDBFQISPSA-N 579.678 4.293 30 40 KIEB C#CCOc1ccc2ccccc2c1/C=c1\sc2n(c1=O)[C@H](c1ccc(OCC)cc1)C(C(=O)OCC)=C(C)N=2 408821464 HUTMONIUEZNBIO-CVXGXVHTSA-N 552.652 4.362 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1OC 408823158 DXTZPHQLIRHBJB-ASSGYOTOSA-N 532.662 4.243 30 40 KIEB CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cn(CC#N)c5ccccc45)c(=O)n32)cc1 408927966 ZAEKQVSCPAOBSI-RISWYLRJSA-N 542.686 4.387 30 40 KIEB CCOC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 409317069 OKQVHBBIYBGCSA-CQSZACIVSA-N 531.363 4.405 30 40 KIEB C#CCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1OCC 409377925 KQCXSKAAYBQWNU-HMAPJEAMSA-N 602.450 4.323 30 40 KIEB CCOc1ccccc1/C=c1/s/c(=C(\C#N)C(=O)Nc2ccccc2Cl)n(-c2ccccc2)c1=O 2411468 ZAPCNTKHNWHWTH-NLBLFXCRSA-N 501.995 4.093 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(OC)ccc1OC 8415791 NVYBJTMPIOUNAM-GCCWUPBUSA-N 549.620 4.426 30 40 KIEB CC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 101502664 SCNQMWRIIREYFW-RKKARLDVSA-N 502.439 4.088 30 40 KIEB O=C(O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccccc1Br 102980628 SGTCJWYXEJLOCG-WSDLNYQXSA-N 519.333 4.302 30 40 KIEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 118918833 MUAWGIQFCXPQTA-JDJKZTFGSA-N 583.770 4.052 30 40 KIEB C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl 118926648 YMUFSARHPRKWOR-PFIAEFPNSA-N 546.016 4.208 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 250581588 BFLOKJRZUWQEFT-NYXCYPKBSA-N 550.102 4.077 30 40 KIEB Cc1cc(I)cc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCCCC3)[nH]2)c1O 408977688 XRBMSYXAEMXMQQ-ZVHZXABRSA-N 529.386 4.092 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O 409326689 NDWNGSBVJCFKKL-LLVKDONJSA-N 537.754 4.407 30 40 KIEB COc1cc(Br)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1OCC(=O)N1CCOCC1 1531149878 ZSYRNHVWVAEIKX-NUJZUDFISA-N 636.341 4.347 30 40 KIEB C#CCOc1c(OC)cc(/C=N/n2c(CCCC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531256680 UEEANVLUQWAQLV-AFUMVMLFSA-N 513.348 4.313 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OC(C)=O)c(OC)c1 1531281969 CNRRMTAYEGSAGP-DHRITJCHSA-N 502.365 4.326 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C 8837907 RYLVWNSLKAPWQS-KRWDZBQOSA-N 500.554 4.100 30 40 KIEB CCOC(=O)COc1c(I)cc(/C=N/NCc2ccc(Cl)cc2)cc1OC 10119076 JTDDTMDKIKFLES-FOKLQQMPSA-N 502.736 4.019 30 40 KIEB COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1NC(=O)COc1ccccc1C#N 12564338 QGJDAAUKCBKLBG-UHFFFAOYSA-N 516.373 4.148 30 40 KIEB CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)c1 15837136 WODGQFPWECYJCF-NFQMXDRXSA-N 520.626 4.099 30 40 KIEB COc1cc(OC)c(OC)cc1/C=c1/s/c(=C(C#N)\C(O)=N\c2ccc(C)cc2)n(-c2ccc(C)cc2)c1=O 97968742 CSZLOTFKLLFIAD-CQWNDEMCSA-N 541.629 4.333 30 40 KIEB CCOC(=O)COc1ccc([C@@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1OC 100050078 MSOVVXZQLZIHJC-XMMPIXPASA-N 500.588 4.496 30 40 KIEB CCCOc1ccc([C@@H]2C(C(=O)c3cc(Br)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1 101162733 HIAAJMXAQSRBCH-XMMPIXPASA-N 559.457 4.244 30 40 KIEB Cc1nc2ccccc2c(=O)n1N=Cc1cc(Br)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 409144950 HHMRVRXUXSAEND-UHFFFAOYSA-N 507.300 4.477 30 40 KIEB CCOC(=O)[C@H](C)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)cc1[N+](=O)[O-] 409277988 CJGCLGPLPTYZAV-NSHDSACASA-N 582.205 4.351 30 40 KIEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c(OCC(N)=O)c(OC)c2)cc1C(C)C 409284320 TZZSCILCDWNXAF-UHFFFAOYSA-N 544.608 4.267 30 40 KIEB C=CCc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(N)=O 409320073 BMSWBBQUOYEUQT-OAHLLOKOSA-N 527.419 4.156 30 40 KIEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3sc(C)c(CC)c3C(=O)OCC)nnc12 2639674 YZLURJSJGGIYKT-UHFFFAOYSA-N 511.629 4.070 30 40 KIEB COc1ccccc1-n1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nnc1-c1cc(C)n(C)n1 2783411 GKSYUBDFBJMPCA-UHFFFAOYSA-N 505.629 4.138 30 40 KIEB COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc24)C(C(C)=O)=C(C)N=3)c(OC)c1 8425885 PGFHTPRBDDQOSH-ASZHOJRSSA-N 514.603 4.003 30 40 KIEB O=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 59436693 KZJUHXVCAHXJLR-UHFFFAOYSA-N 581.197 4.087 30 40 KIEB in-vitro COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 79221118 KEJVUFZLGHSFGK-CZRMNDHLSA-N 665.780 4.319 30 40 KIEB biogenic CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc(Br)c1O 97939721 YDVYJVMSOKSNOX-XFPJRNFQSA-N 582.513 4.463 30 40 KIEB CCN(CC)S(=O)(=O)c1ccc(-c2ccc(/C=c3/s/c(=C(\C#N)C(=O)C(C)(C)C)n(Cc4ccc5c(c4)OCO5)c3=O)o2)cc1 97981817 WFLAIFBMGRBQOD-HOEVLCKYSA-N 647.775 4.096 30 40 KIEB Brc1cccc(Nc2nc(N/N=C\c3ccc(I)cc3)nc(N3CCOCC3)n2)c1 100028385 VCKMCYJTQMWCPG-QRVIBDJDSA-N 580.228 4.265 30 40 KIEB C=CCOc1c(Cl)cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1Br 408951943 NPZGQPUMMSYZCV-ADODYWCFSA-N 637.915 4.188 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2cc(C)cc(C)c2)c1C 408959274 YZGFBHMYLDZEST-DTJLTPKNSA-N 589.693 4.231 30 40 KIEB O=C(Cn1cc(/C=C2\SC(=Nc3ccccc3)N(C[C@@H]3CCCO3)C2=O)c2ccccc21)N1CCOCC1 408962769 USHMKHLRXKDALX-NSSDQRGXSA-N 530.650 4.283 30 40 KIEB C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cccc(C(=O)N2CCOCC2)c1 409365462 ZTAGVCUPMIMDSY-UHFFFAOYSA-N 535.670 4.370 30 40 KIEB C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)c2ccccc21 409390154 SORRJAUQKPEUBC-SPICPHANSA-N 578.090 4.143 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccc(S(=O)(=O)NC(C)=O)cc2)o1 1531325646 YXJUBHAEBOREQY-JFLMPSFJSA-N 571.453 4.469 30 40 KIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OCC)cc2)cc1 8837806 WDLGVVALHOKDES-SANMLTNESA-N 508.615 4.175 30 40 KIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(Br)cc1 20079613 RLMQDJIFPAHUKN-FQEVSTJZSA-N 502.365 4.277 30 40 KIEB O=C1C(=C2N[C@@H](c3ccccn3)[C@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@H]23)C(=O)c2ccccc21 100326802 PCYADXLCGQXVPN-ZJOUEHCJSA-N 504.329 4.172 30 40 KIEB CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC 102559347 QJEKFYWUVYMRIZ-MIOXIQPJSA-N 580.678 4.179 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@H]1c1ccc(Cl)cc1 408984772 MRSBTYHOKHUNCT-HCWVEKLQSA-N 556.043 4.491 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1Br 409040270 YCODTKWECMHJLU-FQWPPLDYSA-N 539.451 4.126 30 40 KIEB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccccc3C#N)c(OC)c2)C1=O 409237554 VIKSXLUEPCRJEE-WSDLNYQXSA-N 591.418 4.448 30 40 KIEB COC(=O)COc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Br 409291492 PZRSDNRQUMXNSO-UHFFFAOYSA-N 543.599 4.317 30 40 KIEB COc1cc(Cl)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1OCC(=O)O 1531216037 VYMOJZNBFWQFTO-MRUKODCESA-N 522.783 4.464 30 40 KIEB CC(=O)O[C@H]1[C@@H]2[C@H](OC(=O)Cc3ccccc3)[C@H](C)C[C@@]2(OC(C)=O)C(=O)C(C)=C[C@H]2[C@@H](CC[C@@]13CO3)C2(C)C 1857789660 SDGDWRYYHQOQOJ-FTWMUCDFSA-N 552.664 4.381 30 40 KIEB O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1/N=C/c1ccc(Sc2ncccn2)c([N+](=O)[O-])c1 3366508 JTRIVBYANZUHEF-RPPGKUMJSA-N 500.452 4.228 30 40 KIEB CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 20130264 FFJRCRNOHSACPW-HSZRJFAPSA-N 513.432 4.483 30 40 KIEB Cc1cccc(C)c1NC(=O)C[C@@H]1S/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)N(C2CCCC2)C1=O 102962493 WREIWQAWRUNPSU-KQEYZTLISA-N 528.700 4.457 30 40 KIEB C=C(C)CN1C(=O)[C@]2(N[C@H](Cc3ccccc3)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)c2ccccc21 103012536 HTPUQDFPACVWLH-SOFFMGJWSA-N 512.009 4.478 30 40 KIEB CNCc1cc(C)nc(Sc2nc3ccc(NC(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C(=O)O)cc3s2)c1C#N 408751289 YVRVPMKMDBXDCK-BMHXQBNDSA-N 505.625 4.203 30 40 KIEB N#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1I 408773233 UDVIUICNBONMRX-NTUHNPAUSA-N 586.567 4.276 30 40 KIEB C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccc(SC)cc1)C(C(=O)OC(C)C)=C(C)N=2 408920769 LGUQNDSBLOFDKS-OWXSRONMSA-N 520.676 4.474 30 40 KIEB C=CCNC(=S)N/N=C/c1cc(I)c(OCCOc2ccc(C)cc2)c(OC)c1 408973137 SEDUSFJJNGVBIZ-ZVHZXABRSA-N 525.412 4.050 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OCC#N)cc3Br)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 409037313 MWDAYROAWBHKED-ORVZPOCUSA-N 656.555 4.268 30 40 KIEB C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C1=O 409042594 NRGVKWIDOGHQSV-XDHOZWIPSA-N 515.385 4.453 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O[C@H](C)C(=O)O 409320231 ALUFWCDIJFZYDQ-CHWSQXEVSA-N 517.336 4.315 30 40 KIEB C[C@H](Oc1c(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-])C(=O)O 409403539 IJKKXILGAQOONO-AWEZNQCLSA-N 537.326 4.468 30 40 KIEB N#C[C@H](c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccc(Cl)cc1 1298581 ZLXGLYCDMSLPDB-AREMUKBSSA-N 562.051 4.373 30 40 KIEB CCOC(=O)c1ccc(/N=C(\O)C2=CC(=O)N3C(=NC(C)=C(C(=O)OC)[C@H]3c3ccc(OC)cc3)S2)cc1 1441581 SMCWYCKNPNXEHU-HSZRJFAPSA-N 535.578 4.477 30 40 KIEB CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(OC(F)F)cc1OC(F)F 12500292 WJSPCWRZAXSTDC-BHGWPJFGSA-N 508.450 4.274 30 40 KIEB CCOc1ccc(NC(=O)/C(CC(=O)c2sc(Nc3ccc(C)cc3)nc2C)=N/NC(N)=S)cc1 17222253 CXHFCFJPQCEJGK-VUTHCHCSSA-N 510.645 4.303 30 40 KIEB COc1cc(/C=N/OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)ccc1OCC(=O)Nc1c(C)cc(C)cc1C 97980110 JBHROMOCVIMLIL-ATZGPIRCSA-N 659.161 4.301 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4cc(Cl)ccc4O)c(=O)n32)cc1OCC 101310631 OARBFKWLJWIRKB-XSZPGNIMSA-N 555.052 4.121 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)c(OCc2ccc(C#N)cc2)c(OC)c1 408942048 DIFIZZOZWMVZGZ-KZNUISKVSA-N 708.566 4.429 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\SC(NC(=O)CCC)=C(C(=O)OCC)C2=O)cc1OCC 409081454 PEHIDADDFUIMFQ-LGMDPLHJSA-N 522.417 4.208 30 40 KIEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12 409096922 HAMYDQYUZIXXBK-BFOKUZPWSA-N 596.709 4.176 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC#N 409293943 KEWZMJMEJKXNIL-UHFFFAOYSA-N 535.152 4.177 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCCCCc3nnc4ccccn34)C[C@H]1C)C2=O 604405214 NFZXOVXHDSRSEE-JWIGPWBQSA-N 525.005 4.209 30 40 KIEB biogenic COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC#N 1531122573 OWOFQDGJAKKSTM-ROTLSHHCSA-N 514.336 4.158 30 40 KIEB COc1cc(/C=N/n2c(N)c(C(=O)NCc3ccccc3)c3nc4ccccc4nc32)cc(OC)c1OC 8836137 CYYBIRRVIVVLRP-WCMJOSRZSA-N 510.554 4.005 30 40 KIEB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 101301193 BFLOKJRZUWQEFT-AVNHHJFPSA-N 550.102 4.077 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 245229219 QSTSVKQDVFYMAS-LEKFARAHSA-N 564.129 4.073 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(I)c(O)c(I)c4)c(=O)n32)cc1 408851068 HDZGQVMZZSSCEZ-WLJFKGHSSA-N 728.346 4.278 30 40 KIEB Cc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)n1-c1ccc(OCC(=O)Nc2ccc(F)cc2)cc1 409406499 KEWUCAPDVRLQQX-LNYGVPGBSA-N 526.568 4.392 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1ccc(Cl)cc1Cl)C2=O 524729224 KKJFZJGIHMUEGA-ZIQYAYLKSA-N 632.884 4.496 30 40 KIEB biogenic COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1OC 2072842 RZGPBPHKQYGSMX-PPHZAIPVSA-N 507.583 4.264 30 40 KIEB CC(C)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(NN=C3C(=O)N(c4ccccc4)N(c4ccccc4)C3=O)cc2)cc1 5385075 ITNPKUZUMKDEHW-UHFFFAOYSA-N 597.653 4.355 30 40 KIEB C=CCn1c(SCC(=O)Nc2cc(OC)c(NC(=O)c3ccco3)cc2OC)nnc1-c1ccncc1 6905852 UETOVQNLRXPBOW-UHFFFAOYSA-N 520.571 4.119 30 40 KIEB Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Br)cc2)cnn1-c1ccccc1 9270414 XYBXSFNIDOAUNS-QHCPKHFHSA-N 523.431 4.473 30 40 KIEB CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(I)cc3)CC(=O)N2C)cc1 100213192 SBEWRRYRZCDFGF-PJXFJRINSA-N 537.379 4.058 30 40 KIEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(OC)c(O)c1 100600152 VDEZNNIAKKOPBN-NGOKVRLYSA-N 537.609 4.359 30 40 KIEB C#CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)cccc1OC 103789176 NMJMJNKGKWMRQI-PHJXOXRPSA-N 576.980 4.015 30 40 KIEB O=C(CCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F)Oc1c(F)c(F)cc(F)c1F 150696220 CVNPPHYBNGLKQE-UHFFFAOYSA-N 722.575 4.207 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 408918490 LCYACGLSNVEVDO-MFPWBIPMSA-N 587.370 4.318 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccccc2C#N)c(Br)c1 408946312 INNMIGLSIWAZNP-JOTBEHJOSA-N 678.540 4.420 30 40 KIEB CCOC(=O)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409294215 AJGJKVLGNMHODN-CQSZACIVSA-N 531.363 4.403 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1OC(C)=O 409302979 GDIUJOOLSZQJSO-UHFFFAOYSA-N 523.181 4.300 30 40 KIEB COc1cc([C@H](CC(=O)NCCC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C2=C(O)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O 1547212333 FHNXUSFUYRPOCV-AIOGXYCRSA-N 776.239 4.294 30 40 KIEB biogenic N#CCOc1ccc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc1I 59136071 CVTBHKXXHBTJSQ-FMIVXFBMSA-N 507.284 4.004 30 40 KIEB CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC 97967568 SPRYHXOQWXMIND-LJAQVGFWSA-N 580.678 4.336 30 40 KIEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(C(=O)OC)cc1 102695758 BJYFWKJUMAHFHN-CJJGVWJISA-N 515.562 4.429 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(I)c3OCC#N)c(=O)n2[C@H]1c1ccc(C)cc1 408834482 WGIBDPVATDQLGG-AFHVAHMMSA-N 678.346 4.376 30 40 KIEB COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2C3c4ccccc4C(/C=N/N4C(=O)[C@H]5[C@H]6C=C[C@@H](CC6)[C@H]5C4=O)(c4ccccc43)[C@@H]2C1=O 409222241 CBROUXVQBYIQGZ-PMVLHSJZSA-N 628.641 4.337 30 40 KIEB CCOC(=O)COc1ccc(Br)cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O 409280499 JIHXOWDYYUIHSX-UHFFFAOYSA-N 523.181 4.054 30 40 KIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCC(=O)Nc1ccc(C)cc1 409347068 NPLFMONRNBZMNL-UHFFFAOYSA-N 598.397 4.314 30 40 KIEB C=CCn1c(SCC(=O)Nc2sc(C(=O)OCC)c(C)c2C(=O)OCC)nnc1-c1ccccc1O 409412533 UAYCDNDUNWTGNQ-UHFFFAOYSA-N 530.628 4.291 30 40 KIEB COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2ccc3c(c2)OCCO3)C4=O)cc2c1OCCO2 1547138108 RVUFHZXAZCWABZ-NMONLQQWSA-N 514.486 4.295 30 40 KIEB CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(N2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1 6078418 NNGZYXBCTDJZAE-ZTKZIYFRSA-N 595.682 4.302 30 40 KIEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 9177236 SSCFUUFWWCMOAT-ONQGDUAMSA-N 522.642 4.407 30 40 KIEB COc1ccc(CCNc2nc(N3CCOCC3)c(C#N)c3c2CN(Cc2ccccc2)CC3)cc1OC 20790956 KGLLIDCSQQLUIH-UHFFFAOYSA-N 513.642 4.020 30 40 KIEB O=C(C[C@H]1S/C(=N/N=C2\C(=O)Nc3ccccc32)N(c2ccc(O)cc2)C1=O)Nc1ccc(Br)cc1 100844162 LJPZZANOQBKRAS-BGPWEIADSA-N 564.421 4.344 30 40 KIEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC 101310332 FBVPATMHDCDPFX-ZHJYXLETSA-N 562.663 4.118 30 40 KIEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102168938 XEAWFBYAFVRPII-UUALVTFQSA-N 506.643 4.482 30 40 KIEB CCOc1ccc([C@@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OC 102719113 GGVFGRISQZJXEU-JBCNATCCSA-N 538.578 4.280 30 40 KIEB O=C1c2ccc3c4c(ccc(c24)C(=O)N1/N=C/c1cc(I)cc(I)c1O)CC3 103754979 LUHYFENZWRNWFG-PGGKNCGUSA-N 594.146 4.483 30 40 KIEB O=C(C(=O)c1cccc(CC(O)(C(F)(F)F)C(F)(F)F)n1)c1cccc(CC(O)(C(F)(F)F)C(F)(F)F)n1 104141849 UGVGFKDBBOVAAZ-UHFFFAOYSA-N 572.302 4.339 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1 112264696 PCCUTWNJFSTQDD-UHFFFAOYSA-N 520.398 4.130 30 40 KIEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](Cc5ccc(O)cc5)C(=O)OC)CC[C@]4(C)[C@H]3CC[C@@]21C 118918492 NJUFAUPMRRDVBN-CSTVQGEZSA-N 562.707 4.292 30 40 KIEB C=C1C(=O)O[C@@H]2[C@@H]1CC[C@](C)(O)[C@@]13C=C[C@@](C)([C@@H]21)[C@]1(C3)C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@@H]3[C@](C)(O)C[C@H](CC(C)=O)[C@@H]21 245377204 IUZHRBIHCJAQQJ-JCGGMKRMSA-N 550.692 4.072 30 40 KIEB Cc1ccc(C2=NN(C(=O)COc3ccccc3C#N)[C@@](O)(C(F)(F)C(F)(F)C(F)(F)F)C2)cc1 408563590 OZDFPUHZLXJQCG-IBGZPJMESA-N 503.374 4.404 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC#N)c4ccccc34)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br 408770308 VXUBEJZROJCGPA-HJUDQDPUSA-N 621.513 4.056 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC#N)c4ccccc34)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br 408770309 VXUBEJZROJCGPA-WYLTYJJASA-N 621.513 4.056 30 40 KIEB C#CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)cc(Br)cc1OC 408808415 GRISLWPMIWZEHS-QCHPHUCNSA-N 601.906 4.235 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 409030848 FLLGDUQANQZXTJ-QARYAGPDSA-N 656.555 4.268 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(S(=O)(=O)NC(C)=O)cc2)o1 409325625 YXJUBHAEBOREQY-UHFFFAOYSA-N 571.453 4.469 30 40 KIEB Cc1cc(C)c2cc(C)c3nnc(SCC(=O)N=C4C=CC(=[S@](=O)(O)NC5CCCC5)C=C4)n3c2c1 409416041 OQLCEVFWAXHGPG-UHFFFAOYSA-N 523.684 4.370 30 40 KIEB COC(=O)C[C@H](c1ccc(-c2ccc(C(C)=O)cc2)o1)c1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O 604404171 DOWUVKBZIHEVCE-FFAHCDIZSA-N 517.534 4.299 30 40 KIEB biogenic CC[C@H](C)[C@H](NC(=O)C[C@@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc2c(c1)OCO2)C(N)=O 1547212421 QVZMJNLBEKGTDB-KJWZIVQLSA-N 643.089 4.011 30 40 KIEB Cc1cc(C)nc(N/C(=N/C(=O)CSc2nccc(C)n2)NCCc2c[nH]c3ccc(Cl)cc23)n1 14671535 WEDBQKBCBOAFLT-UHFFFAOYSA-N 509.039 4.246 30 40 KIEB COc1cc(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2[N+](=O)[O-])c(NC(C)=O)cc1N(CCO)CCC#N 100050142 WECQKZZOBBSHPK-OCOZRVBESA-N 505.875 4.251 30 40 KIEB COc1ccc(C2CC(=O)C(=CNCCN3CCN(C(=O)Nc4ccc(Cl)c(Cl)c4)CC3)C(=O)C2)cc1 100428821 LPWZBZSSEODOFX-UHFFFAOYSA-N 545.467 4.341 30 40 KIEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccnc1 102526138 ZTYGWNCZCKTDKY-TXTDGAROSA-N 527.621 4.113 30 40 KIEB Cc1ccc(S(=O)(=O)OC[C@H]2[C@@H]3C=C[C@H]([C@H]4C=C[C@@H]43)[C@H]2COS(=O)(=O)c2ccc(C)cc2)cc1 104151297 JWRYZBIHAGRYPJ-KTKTTYTDSA-N 500.638 4.265 30 40 KIEB CC1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)CC1 150389903 VCKFLTLUPSZBAI-BIZUNTBRSA-N 665.729 4.421 30 40 KIEB C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@H]1c1cc(Br)ccc1OCc1ccccc1C#N 408568843 UXCWGDZGLUJDKA-OSRWISBYSA-N 533.382 4.468 30 40 KIEB O=C(Oc1cccc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)c1)c1ccccc1I 408727500 PZULYXRAMFJQOD-RDRPBHBLSA-N 621.439 4.144 30 40 KIEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)cc1 408830314 MBSYEIQVILVIRR-PHJXOXRPSA-N 546.954 4.006 30 40 KIEB C#CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(c2ccccc2)N=3)cccc1OC 408907294 ATFFKLXSSPZOEB-JNWJWRTLSA-N 556.665 4.018 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCc2ccc3c(c2)OCO3)c(OC)c1 408940565 CCOYPLOJPIRWQJ-JZPBXMDBSA-N 727.565 4.286 30 40 KIEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cn(CC(=O)NCCCOC)c3ccccc23)C1=O 409135407 VEQSWPTYDFBLCH-KQWNVCNZSA-N 519.623 4.338 30 40 KIEB O=C(O)COc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 409302975 GCQUQTRWDWXQJB-UHFFFAOYSA-N 529.347 4.461 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@H](C)C(=O)O)c(OC)c1 409322770 KZFCAUIORRZLSA-CQSZACIVSA-N 532.391 4.253 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)C(=O)OC)c(OC)c1 1531304702 TYWJNLPHDZUQJK-NXYZXBHKSA-N 516.392 4.333 30 40 KIEB C=CCc1cc(/C=N/n2c(CCCC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(N)=O 1531310420 UTGQVZDFOURNCD-WKULSOCRSA-N 541.446 4.375 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1ccc(C(=O)OC)cc1 2788531 TVNPZWCNNXNQHN-FNZWTVRRSA-N 505.567 4.033 30 40 KIEB COc1cc(/C=C2/SC(=Nc3ccc(I)cc3)NC2=O)cc(I)c1OCC(=O)O 408748273 BBYMZDYNFNGQKK-OVCLIPMQSA-N 636.205 4.259 30 40 KIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC(=O)OC(C)C 409275917 MXPKDGJIKUOVLK-UHFFFAOYSA-N 537.208 4.443 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(O[C@@H](C)C(=O)OC)c(OC)c1 409290151 RBIFFYBKVHPHPX-LBPRGKRZSA-N 614.234 4.157 30 40 KIEB COc1cc2c(c(OC)c1)C(=O)C1=C(O)[C@@H]3C(=O)C(C(=O)NC(C)(C)C)=C(O)[C@@H](NC(=S)c4ccccc4)[C@@H]3C[C@@H]1C2 1708495 ISBWSZWZHFDWSY-PGFDOFGXSA-N 590.698 4.150 30 40 KIEB Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)cc1 9312348 HYWMFTMINIKJSP-NDEPHWFRSA-N 527.621 4.270 30 40 KIEB C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O 100250900 CSBJNHCLVNIQHU-DBXPASCUSA-N 562.688 4.418 30 40 KIEB COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc4c(c3)OCO4)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1 100255687 GNCPIHFZCHBWRF-VWLOTQADSA-N 533.533 4.228 30 40 KIEB CCOc1cc(Br)c(N2/C(=N\C(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCC 101311312 RKKRWCVJRBIGPZ-FYGAMUBJSA-N 583.526 4.099 30 40 KIEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(Br)cc1 102549821 QNULDGIXEYEXDN-AYWGPLOBSA-N 529.431 4.374 30 40 KIEB O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1c1cccc(/C=C/C#Cc2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)c1 102587302 QVGAILSNJAAGKK-XKJBMDTGSA-N 526.592 4.375 30 40 KIEB C=CCOc1c(Br)cc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OCC 408565472 KYPMAPSFJPAXQN-VUHNXCBZSA-N 528.403 4.467 30 40 KIEB C#CCOc1c(I)cc(/C=C(\Sc2n[nH]c(-c3cc(OC)cc(OC)c3)n2)C(=O)O)cc1OC 408631833 GREBGTXKKHNGLY-OCKHKDLRSA-N 593.399 4.332 30 40 KIEB COC(=O)C1=C(C)N(c2ccc(Cl)cc2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C)cc3)o2)C1=O 408827306 GNMVWFXAOAGOGH-OEAKJJBVSA-N 533.968 4.374 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(OCC)c1OCc1ccc(I)cc1 408919625 ZIRPOSWRGSVQLW-XDHOZWIPSA-N 562.429 4.254 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 408958145 VIRRYRVTVYDTIK-GRNVDEMVSA-N 658.462 4.138 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC)c([N+](=O)[O-])c1 409318061 URNQTRHPNQLUSF-CYBMUJFWSA-N 517.336 4.015 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)N2CCOCC2)c(Cl)c1 1531231663 NLJHNFYCQJGXOV-WBBAFLOHSA-N 561.864 4.446 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1ccc(C(=O)OC)cc1 2788529 TVNPZWCNNXNQHN-IBVKSMDESA-N 505.567 4.033 30 40 KIEB CCN(CC)c1ccc(NC(=O)COc2ccc(C#N)cc2)cc1S(=O)(=O)Nc1ccc(OC)cc1 5940361 GBBQNTIVUIGNJS-UHFFFAOYSA-N 508.600 4.231 30 40 KIEB aggregator c1cc(N2CCOCC2)sc1[C+](c1ccc(N2CCOCC2)s1)c1ccc(N2CCOCC2)s1 16430810 KDGPFYDRPJJMKL-UHFFFAOYSA-N 516.734 4.400 30 40 KIEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@@H]3c2ccccn2)cc(OC)c1OC 22824164 XFCDMOCZOBPPII-MPBGBICISA-N 501.465 4.133 30 40 KIEB Cc1cc(C)cc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 101309483 JKYQBOICYNIBNA-KLAQZQFJSA-N 543.711 4.041 30 40 KIEB COC(=O)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)n(-c3ccc(C(C)C)cc3)c2=O)cc1 150466893 NWSDJYXCJUZAIJ-ZFTBBJBCSA-N 670.813 4.125 30 40 KIEB CCN(CC)CCNC(O)=C1C=CC(=NC(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3)c2)C=C1 334158913 VSPJVXXPQILLHL-UHFFFAOYSA-N 508.644 4.204 30 40 KIEB C=CCOc1c(Br)cc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OCC 408565470 KYPMAPSFJPAXQN-PYTYSOFPSA-N 528.403 4.467 30 40 KIEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)cc1Br 408821946 AUNOOZUASKBZQJ-MDWZMJQESA-N 521.751 4.351 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(I)c(OC(C)=O)c(OCC)c4)c(=O)n32)cc1 408849017 XTXADWZCAAPJPX-SJJVXOANSA-N 688.540 4.292 30 40 KIEB COc1ccc(/N=C2\S/C(=C\c3ccc(OCC(N)=O)c(OC)c3)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1 408932738 YYIGFABEHHXTKO-CVNFHIKOSA-N 547.589 4.070 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)ccc1OCc1ccc(C#N)cc1 408947429 JHQIKZWXHZQVJE-MASMTZKFSA-N 678.540 4.420 30 40 KIEB CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc(Br)c1O 409166239 CWYHHJFVGCUFPI-GQKMNLJRSA-N 546.443 4.260 30 40 KIEB CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)ccc1OCC(=O)N1CCOCC1 409287840 ZUVZVLMECIAQIZ-UHFFFAOYSA-N 552.587 4.328 30 40 KIEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2cccc(F)c2)c(I)c1 409407079 SKHAKWHBNIPMKH-SNHGZMDHSA-N 516.310 4.150 30 40 KIEB Cc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C/c3cc(Br)cc(Br)c3O)S2)cc1 982154 DUVPNBAJEJNPQJ-AUWJEWJLSA-N 532.235 4.174 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccccc1OC 8415868 ZWLWMIMAYKQTEE-LPPUWEFUSA-N 519.594 4.418 30 40 KIEB C=CCOc1ccccc1/C=c1/s/c(=C(/C#N)C(=O)Nc2ccc(C)cc2)n(-c2ccc(C)cc2)c1=O 12273824 OTJFWQYBVIWUBZ-VIZUTLSDSA-N 507.615 4.222 30 40 KIEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 101311407 HBLHONRIEKOWRK-MALQWJOCSA-N 504.939 4.039 30 40 KIEB Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(Br)cc1 102497449 CNJDURFDVBZKAG-PGVNHDJNSA-N 511.420 4.087 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC#N)c(OCC)c3)c(=O)n2[C@H]1c1ccc(C)cc1 408821807 KIGUTHIEDUYXLX-NLZIUFDSSA-N 552.052 4.061 30 40 KIEB Oc1c(I)cc(I)cc1/C=N/Nc1ccc(C(F)(F)F)cn1 409100258 VSEDRAGXSPOFPY-DENHBWNVSA-N 533.029 4.461 30 40 KIEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OCc2ccccc2C#N)cc1Br 409131138 JVIOPHOIAXMNSU-QFIPXVFZSA-N 539.382 4.373 30 40 KIEB C#CCOc1c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc(Br)cc1OC 409154108 MSENBQDHLZQXAM-VCHYOVAHSA-N 519.348 4.284 30 40 KIEB CN1C(=O)/C(=C\c2ccc(Br)c([N+](=O)[O-])c2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409166064 CCBALMJTKQEQSZ-RVFNTIOESA-N 531.388 4.064 30 40 KIEB CN(C)c1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(OCC(=O)N2CCOCC2)c1 409281289 CWWPKDKRXKYBAF-UHFFFAOYSA-N 579.579 4.268 30 40 KIEB COC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O 409281548 MUOAJVGAEYAPEK-UHFFFAOYSA-N 528.477 4.161 30 40 KIEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1ccc([N+](=O)[O-])cc1 409355085 BNOFKGSYFQDWIB-UHFFFAOYSA-N 540.286 4.142 30 40 KIEB C#CCOc1c(OCC)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(Br)c1Br 409400125 OZJBJUKGIMLSMV-PTNGSMBKSA-N 520.177 4.084 30 40 KIEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1 2055386 QVNLDHCOOSUTDL-HXUWFJFHSA-N 508.409 4.347 30 40 KIEB CCCCN1C(=O)[C@]2(C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 9556884 NWNHIBARSQWAAV-KCWXNJEJSA-N 504.583 4.144 30 40 KIEB CCOC(=O)Cn1cc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c2ccccc21 14408332 IXMILRXCNMNTFM-LYFBCUSUSA-N 503.558 4.431 30 40 KIEB Cc1c(/N=C/c2cc(I)c(O)c(I)c2)c(=O)n(-c2ccccc2)n1C 97966571 LWAWKKJIKOQYBZ-UFFVCSGVSA-N 559.145 4.150 30 40 KIEB N#C/C(C(=O)NCc1ccco1)=c1/s/c(=C\c2ccc(-c3ccc(Cl)cc3)o2)c(=O)n1-c1ccccc1 100985614 YATWEBHQZMHQLL-SYVFJETJSA-N 527.989 4.225 30 40 KIEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(=O)OC 409301379 AZPLFMLJSGQYEF-UHFFFAOYSA-N 553.207 4.063 30 40 KIEB C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1cccc(C(=O)OCCC)c1 409354927 AQKAAGSTCOYYOM-UHFFFAOYSA-N 528.034 4.345 30 40 KIEB COC(=O)C[C@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1cc2cccc3c2n(c1=O)CC3 524732162 ZSFMAACXGNGNHJ-JIFYINTFSA-N 594.016 4.310 30 40 KIEB biogenic Cc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc2n1CC(=O)N1CCOCC1 1531385200 RHNZDWJEDLBENH-ZCTHSVRISA-N 505.578 4.068 30 40 KIEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)c(Br)c1 2806102 IDYNZMLPKFQGDY-XFPJRNFQSA-N 552.487 4.367 30 40 KIEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1OC 6906500 JHPYRYQOOGZRDU-OVCLIPMQSA-N 583.176 4.294 30 40 KIEB CCCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1 9313154 UGBKMWJRHHCRHS-XKHRQMKWSA-N 534.653 4.333 30 40 KIEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)c(Cl)c1)c1cc(Cl)ccc1O 20310374 RYYSMIAQEDLSGX-HXUWFJFHSA-N 511.789 4.263 30 40 KIEB CCCCc1ccc(-n2c(=O)/c(=C/c3ccc(N(C)C)cc3)s/c2=C(\C#N)S(=O)(=O)c2ccccc2)cc1 100431454 IKCNUSXTFYTLOJ-QXXRCKQSSA-N 543.714 4.242 30 40 KIEB O=C(C[C@@H]1SC(N2CCOCC2)=NC1=O)Nc1ccccc1SC(F)(F)C(F)(F)C(F)(F)F 101253892 BEVMUMQMJHAOAL-LBPRGKRZSA-N 519.464 4.228 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1C 102862051 PTDKPVKPSBKYJN-HOGKFDNTSA-N 505.398 4.064 30 40 KIEB CC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1C(=O)CCC1=O 103645714 HONZVSWDWBWWMH-XMMPIXPASA-N 565.623 4.196 30 40 KIEB COc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)c(Br)cc1OCc1ccccc1C#N 408692449 MSGPMZQFDNNONV-VXLYETTFSA-N 524.371 4.313 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc(I)c1OCc1ccccc1 408725908 NWQJSBFBTLGKFN-VXFPDRPHSA-N 554.384 4.410 30 40 KIEB C#CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)c2ccccc23)cc1I 408844831 PNJOZIDCBCDQGD-NRFANRHFSA-N 525.342 4.435 30 40 KIEB C#CCOc1c(I)cc(/C=C2/C(=O)N(C(=O)c3ccccc3)N=C2C)cc1OCC 408935617 ICRFHPYAQLEJCK-LDADJPATSA-N 514.319 4.144 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cn(CC#N)c4ccccc34)c(=O)n2[C@@H]1c1ccccc1 408985316 KIZDRPIXHXIJOQ-AHQATDLNSA-N 544.636 4.414 30 40 KIEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(OC)c(OCC(=O)O)cc2Br)C1=O 408995795 DVWXCYFQLIAFQF-ZDLGFXPLSA-N 534.384 4.465 30 40 KIEB C#CCOc1c(Cl)cc(Cl)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2 409036720 LTMBQJCYGHNHCB-IMEWXKHHSA-N 527.429 4.117 30 40 KIEB C=CCOc1c(Br)cc(Br)cc1/C=C1\C(=O)NC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O 409045015 XLAWYEYQXANMDP-OVCLIPMQSA-N 551.147 4.351 30 40 KIEB CN(/N=C\c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1)c1nc(N2CCCCC2)nc(N2CCCCC2)n1 409206484 KATSQHMCBGVDRK-VEILYXNESA-N 517.594 4.418 30 40 KIEB CCN1C(=O)/C(=C/c2cccc(OC)c2O[C@@H](C)C(=O)O)SC1=Nc1ccc(N2CCOCC2)cc1 409239336 MDEQYAFBELWQJO-WAOXSJIUSA-N 511.600 4.008 30 40 KIEB CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CC(C)C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 12873113 GVDSFIDVXKSALL-APJTUMPKSA-N 516.679 4.257 30 40 KIEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(Br)cc2)cc(OC)c1OC 18198138 IDHCCDHASCYBAY-RCDICMHDSA-N 511.376 4.482 30 40 KIEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 20219756 JQPFFHFVMMXUDC-AREMUKBSSA-N 508.615 4.173 30 40 KIEB CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 96031445 AGBWCRIMOWZLGL-XYWKZLDCSA-N 506.611 4.042 30 40 KIEB in-vitro CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@@H](CC(N)=O)C(=O)O)C2=O)cc1OC 101015071 UOFZOMYICSOVDL-GDMHWUFWSA-N 508.662 4.353 30 40 KIEB O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1cc2ccccc2o1 101072274 UVMWRNNNEDECHJ-ZHHPLPSFSA-N 525.399 4.339 30 40 KIEB CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(OCc2ccccc2)c1 102605859 HRRMTHMOTJRWBP-UUALVTFQSA-N 514.578 4.020 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C 103929032 BLJHXRRPGTYXPS-NHFXJNLRSA-N 537.550 4.480 30 40 KIEB C=CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccccc3CC)C2=O)cc1OC 408874406 BCIQIUHUTSKEHW-WJDWOHSUSA-N 532.334 4.093 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1c(C)n(C(C)C)c2ccccc12 408937864 ABBYYZPRYONNBG-MKWOSOIVSA-N 563.655 4.051 30 40 KIEB CCOc1cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccc(F)cc1 408959183 YPRYLNJXFJKGAC-XQFWEPFESA-N 636.677 4.324 30 40 KIEB C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc(Br)c1OCC(=O)OCC 408994379 ZHDGXTRAPRQHRL-MOSHPQCFSA-N 541.398 4.348 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1 409071555 HECAOOZNJXWNCN-LFVJCYFKSA-N 562.600 4.175 30 40 KIEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 409145164 NCXTZLOKHQZZMY-BQKPXSRHSA-N 553.618 4.420 30 40 KIEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)cc1OC 409276266 ZRIURNXMKLMRSI-GIJQJNRQSA-N 584.338 4.265 30 40 KIEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCC(=O)Nc1ccc(Cl)cc1 409403815 JCHRTFWUWLIASE-YKTUVVHCSA-N 558.816 4.270 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(OCC(=O)N2CCOCC2)c(OC)c1 1531303388 ROHFPKTXHCAQDL-ZJIVOUCISA-N 683.341 4.406 30 40 KIEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(Br)c1)c1cc2ccccc2o1 1451249 JSMASYKJPOYTQQ-QHCPKHFHSA-N 525.399 4.496 30 40 KIEB Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](CS)C(=O)O)C(=O)N32)cc1 70705820 AQTGGHOIHFCMLU-LLZJGCNPSA-N 554.628 4.072 30 40 KIEB biogenic CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C/c2cn(-c3ccccc3)nc2-c2cccnc2)c(=O)n1-c1ccc(F)cc1 73431609 LKPRWKRQXNNBDW-AOQIEMNYSA-N 549.631 4.404 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC 97954053 NRWNMDVWKGLHQM-HHHXNRCGSA-N 545.592 4.286 30 40 KIEB CCOc1cc(Br)c(N2/C(=N\C(=O)C(CC)CC)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCC 101311302 FEICXOWJEDULOR-JFHYSVCESA-N 533.510 4.284 30 40 KIEB NC1=C(c2nc3ccccc3s2)C(=O)CN1c1cccc(C(=O)OCC(=O)N[C@H]2CCCc3ccccc32)c1 103018019 SCYBWYXOINOBGY-QFIPXVFZSA-N 538.629 4.364 30 40 KIEB CCCCCCCCCCCCCCCCCCOC(=O)COC(=O)[C@@H](CCCCNC(=O)CO)NC(=O)CO 248245597 GWBIMFWSXFSTBP-AREMUKBSSA-N 572.784 4.090 30 40 KIEB COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2C3c4ccccc4C(/C=N/N4C(=O)[C@H]5[C@H]6C=C[C@@H]([C@H]7C[C@H]76)[C@H]5C4=O)(c4ccccc43)[C@@H]2C1=O 409049628 ZJILYQFGWHUKOM-PXYGOUQBSA-N 640.652 4.193 30 40 KIEB N#Cc1ccccc1COc1c(I)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1I 409146597 UWNFIHAQPUYZAO-RGVLZGJSSA-N 715.307 4.242 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(=O)N2CCOCC2)c(I)c1 409298681 XCVMCWYRMFQKTK-UHFFFAOYSA-N 751.157 4.050 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c(I)c1 409317174 SHUBROGUVPZRGN-UHFFFAOYSA-N 512.145 4.304 30 40 KIEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Br)cc1 20190488 YWZBSYOYIOHGFV-YHJVDBJQSA-N 522.461 4.358 30 40 KIEB CCOc1ccc(Cl)cc1/C=c1/s/c(=C(\C#N)C(=O)Nc2ccc(F)cc2)n(-c2ccccc2)c1=O 101252024 UYAPTQOBYRTOAY-TUECKBEMSA-N 519.985 4.232 30 40 KIEB Cc1cccc(C)c1N1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 101310065 HGABQRYPHXDGDI-AVVDOGEYSA-N 543.711 4.041 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 103844789 FLVYITNQNZFHTM-WSDLNYQXSA-N 557.515 4.306 30 40 KIEB COc1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl 245229337 URLMNQMVGVBKOF-PKSRGGKRSA-N 580.128 4.086 30 40 KIEB C#CCOc1c(I)cc(I)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(C)cc1)C(C(=O)OCC)=C(C)N=2 408836478 RQEPVFONWKJPKV-VZIOXZNFSA-N 724.358 4.328 30 40 KIEB C=CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1I 409096579 LLKHTPRHPFXLKH-RIYZIHGNSA-N 613.211 4.449 30 40 KIEB C=CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1OCC 409098867 QXRKBZQXSNIRPP-MHWRWJLKSA-N 531.368 4.243 30 40 KIEB COC(=O)COc1c(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409406577 RDSZMWYNXLGUSD-UHFFFAOYSA-N 537.326 4.168 30 40 KIEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1ccccc1F 409408401 QHYRBPYLSJKVKO-USEHDAJUSA-N 514.307 4.216 30 40 KIEB COc1cc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCN2CCOCC2)ccc1O 102926101 ZVNZWCQVARNZBR-MIOXIQPJSA-N 558.631 4.042 30 40 KIEB CC[C@@H](C)[C@H](NC(=O)CCCCCNC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O 150344975 LFFCPHDFCYRTQF-ZHSRTKINSA-N 672.860 4.434 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Cl)c3OCC#N)c(=O)n2[C@H]1c1ccc(C)cc1 408824091 GYADULMCCQGMKZ-AFHVAHMMSA-N 542.444 4.316 30 40 KIEB C#CCOc1cc(Br)c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1OC 408879749 CXKOWPOTHQGIPZ-GRSHGNNSSA-N 519.348 4.284 30 40 KIEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OC)c(OS(=O)(=O)c4ccccc4[N+](=O)[O-])c3)S2)cc1 408898486 LTFNQUUCCKZZBY-STZFKDTASA-N 541.563 4.271 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc(Br)c1O 409049633 XLHSDYVVHKEFTP-CRCLCVMDSA-N 503.352 4.389 30 40 KIEB O=C1[C@@H]2C3c4ccccc4C(/C=N/N4C(=O)[C@@H]5[C@H]6C=C[C@@H](CC6)[C@H]5C4=O)(c4ccccc43)[C@@H]2C(=O)N1Cc1ccccc1 409222397 CRZULAWBNKGBGV-HNNITKGXSA-N 567.645 4.416 30 40 KIEB CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)OC 409288706 IVIAQHOLPBNWEZ-UHFFFAOYSA-N 502.365 4.115 30 40 KIEB C[C@H](Oc1cc(N(C)C)ccc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O)C(=O)O 409288735 BSUYFTYVPDAEFZ-AWEZNQCLSA-N 515.408 4.257 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)c(OCC)c1 409321549 GWXOMHJNNJJIJW-UHFFFAOYSA-N 502.365 4.246 30 40 KIEB CCOc1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(N)=O 1531269333 ZVXPNAVKMFPHCP-VHAYKOJPSA-N 535.826 4.471 30 40 KIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(C(C)(C)C)cc1 8903821 UUXLETNJIBFFGF-UVDRRRQGSA-N 509.647 4.479 30 40 KIEB COc1ccccc1NS(=O)(=O)c1cc(N/N=C(\C(C)=O)C(=O)Nc2ccc(Cl)cc2)ccc1C 13146072 WKIIOBVVAJAMJQ-WEMUOSSPSA-N 514.991 4.453 30 40 KIEB CCCCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 38204346 XVCBDKZRYRLOJE-LEYXYVQTSA-N 516.594 4.068 30 40 KIEB C=CCc1cc(/C=C2/C(=O)N(c3cccc(Br)c3)C(=O)N=C2O)cc(OC)c1OCC(=O)O 59198460 KQHAXPXVYQGPJJ-RQZCQDPDSA-N 515.316 4.156 30 40 KIEB C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 408921298 MWRZJPDTGNMUAA-CWJUKMOQSA-N 720.541 4.290 30 40 KIEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)c(OCC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc([N+](=O)[O-])cc1OC 409088476 JVNFRBDYHHOVLU-HJUDQDPUSA-N 688.553 4.450 30 40 KIEB CCOC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409299812 VOFDGDWOJVWIBO-AWEZNQCLSA-N 561.389 4.412 30 40 KIEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC(=O)O 409307126 RHZQWFYVGABGNI-UHFFFAOYSA-N 582.205 4.473 30 40 KIEB COC(=O)[C@H](C)Oc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 1531384978 QGYOHRRMORTEJC-FYDYWCEBSA-N 506.902 4.448 30 40 KIEB C=CCN1C(=O)/C(=C/c2c(N3CCN(c4cccc(Cl)c4)CC3)nc3ccccn3c2=O)SC1=S 1476913 QBTDAOAUVVAGAX-SILNSSARSA-N 524.071 4.062 30 40 KIEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccncc3)cc2)c1 8740715 IMYDWFQXINAZRH-NDEPHWFRSA-N 527.621 4.270 30 40 KIEB CCOc1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3ccccc3Cl)c(=O)n2-c2ccccc2)cc1 8818904 FFQMFJYXZGVCEG-HVVAQQKNSA-N 501.995 4.093 30 40 KIEB CCC[C@H]1CO[C@](Cn2c[n+](CC(=O)c3ccc([N+](=O)[O-])cc3)cn2)(c2ccc(Cl)cc2Cl)O1 8926235 QILFIAMYYHHERX-CVDCTZTESA-N 506.366 4.337 30 40 KIEB COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2ccnc2)c(OC)c1 17919888 ORAHJGASSFUPIE-JOCHJYFZSA-N 526.387 4.331 30 40 KIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2O)[C@@H]1c1cccc(OC)c1 20309261 BILBAOGDOALIHP-QFIPXVFZSA-N 517.420 4.474 30 40 KIEB COc1cc(/C=c2/sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc24)C(C(C)=O)=C(C)N=3)cc(Br)c1O 100083177 PIDNOCSWFKSRGI-NQDYMZAQSA-N 579.472 4.463 30 40 KIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2O)[C@@H]1c1ccc(C(=O)OC)cc1 101162849 RIKQYEUYNBTOBZ-QFIPXVFZSA-N 545.430 4.252 30 40 KIEB CCCCCCCCCCCC(=O)N[C@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O 150388752 LTLZGCOMTCBADO-HEOYBEMFSA-N 725.832 4.080 30 40 KIEB COc1cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc(Cl)c1OCc1ccccc1C#N 408569368 VZDMHPYNELBCAT-YDOVEJIGSA-N 518.957 4.321 30 40 KIEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1OC 408740067 IFJAGNALTALFHG-OQLLNIDSSA-N 536.176 4.451 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(Br)cc4)c(=O)n32)cc1 408859342 VZMMGCDONRZRAH-FQWPPLDYSA-N 539.451 4.126 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Cl)ccc1OCc1ccc(C#N)cc1 408947800 JRXCSDHWBSOCCO-NJJIWPJDSA-N 634.089 4.311 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Cl)ccc1OCc1ccc(C#N)cc1 408947803 JRXCSDHWBSOCCO-UJAGWRAFSA-N 634.089 4.311 30 40 KIEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCC)c2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409343261 DQXUBJYWSNIPCS-SFHVURJKSA-N 507.616 4.171 30 40 KIEB NC(=O)COc1c(Br)cc(Cl)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531385425 IZBUHVZACGEVJW-KKMKTNMSSA-N 511.763 4.226 30 40 KIEB COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc(OC)c1OC 703080 DQUSFOGWQPWDBP-OYLFLEFRSA-N 505.523 4.407 30 40 KIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@]23C(=O)N(CCCC)c2ccccc23)cc1 9557122 UEHUUSMPPDKUKH-SMSORMJASA-N 516.594 4.310 30 40 KIEB O=C1/C(=C\Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c2ccccc2C(=O)N1c1ccccc1Cl 12649612 DWBVMGPMEIIVKJ-PGMHBOJBSA-N 520.998 4.451 30 40 KIEB C=CCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)s1 222582649 FPHFDEFBPVLILC-IBGZPJMESA-N 502.643 4.028 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccc(C#N)cc4)c3)c(=O)n2[C@@H]1c1cccs1 408770469 XWONCKAGWOWECB-LMSRTUJASA-N 541.654 4.310 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Br)ccc4OC)c(=O)n32)cc1 408848936 XHDWQLOQBJGOPV-DLBLZJNESA-N 569.477 4.134 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OCc3ccc(C#N)cc3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409031946 BSJCFYFNERASCW-FSPONLMBSA-N 697.766 4.208 30 40 KIEB CCOC(=O)[C@H](C)Oc1cc(Br)c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC 409295514 OTRUQYMUNRTFGX-LBPRGKRZSA-N 567.234 4.451 30 40 KIEB COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(=O)O 409307575 VMAROALKUQYWNN-UHFFFAOYSA-N 508.756 4.290 30 40 KIEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc(Br)cc([N+](=O)[O-])c1OCC(=O)O 1531195486 RHZQWFYVGABGNI-OPVMPGTRSA-N 582.205 4.473 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 2735269 CCCZMLVFKGSADP-AFMDSPMNSA-N 522.554 4.163 30 40 KIEB C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cc(C(=O)O[C@@H]2CCOC2=O)ccc1Cl 3333487 IAMSGPJNTUQLLP-QGZVFWFLSA-N 503.882 4.212 30 40 KIEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCc1nc2sc(C(=O)OC)c(C)c2c(=O)[nH]1 23982664 PTCVXENZQLSIPR-UHFFFAOYSA-N 518.020 4.382 30 40 KIEB CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@@]21C 85902484 PLAYWPPJWAWICU-HDQMTBQDSA-N 538.685 4.412 30 40 KIEB COc1cc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc(Br)c1O 102526576 VZXIUJKBEFYTGL-GHNGSUTGSA-N 503.280 4.225 30 40 KIEB O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc(Br)cc1 102881799 JKYUSLXYPOAVCN-MRJHHRETSA-N 519.823 4.247 30 40 KIEB C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cc(C)ccc1C 107615861 WPLOKOCNYDZZKF-ZRDIBKRKSA-N 521.643 4.159 30 40 KIEB CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCCC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O 245226103 IEGNCHYYEPABQL-WMZPPJLJSA-N 764.869 4.054 30 40 KIEB CN=c1nc(N/N=C/c2cc(Br)ccc2OCc2ccccc2)[nH]c(=Nc2ccccc2)[nH]1 408732633 SUGJAGYSTBFZOI-JFLMPSFJSA-N 504.392 4.288 30 40 KIEB CCOC(=O)COc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1Br 408792459 KAIINOSNJNFSSQ-UXVYDAHRSA-N 519.373 4.323 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(OC)c3OCC#N)c(=O)n2[C@H]1c1ccccc1Cl 408835918 YVUYEXMKDIZXMO-AFHVAHMMSA-N 602.894 4.125 30 40 KIEB C#CCOc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@H](c1cc(OC)ccc1OC)C(C(=O)N(CC)CC)=C(C)N=2 409093004 YKWHHJAIHLARBA-CXABMRDKSA-N 595.721 4.286 30 40 KIEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 409095297 HKUXVEOPPGEROY-NULZLWRNSA-N 582.682 4.252 30 40 KIEB CC(C)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C 409133689 MIAOHEAYTVKESY-NRFANRHFSA-N 553.670 4.393 30 40 KIEB COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(I)c1OCC(N)=O 409277827 CGDNHXZXFWOEBG-UHFFFAOYSA-N 594.365 4.169 30 40 KIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1 409298799 PHLWAHIHGNSHAF-UHFFFAOYSA-N 536.342 4.275 30 40 KIEB COC(=O)[C@@H](C)Oc1cc(N(C)C)ccc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531124389 AUEDHVRFWASQFP-NODVXYSWSA-N 529.435 4.345 30 40 KIEB Cc1ccc(S(=O)(=O)O[C@H]2[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]3CON(C)[C@@H]32)cc1 5518009 FEZZWXSEGZLVOO-JYIVOWJTSA-N 509.624 4.115 30 40 KIEB Cc1c(/N=C/c2ccc(/C=N/[C@@H]3C(=O)N(c4ccccc4)N(C)[C@H]3C)cc2)c(=O)n(-c2ccccc2)n1C 39383900 VIFVPQGGUKEPDA-XXKITZKYSA-N 506.610 4.305 30 40 KIEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(Br)c1)c1cc(Cl)ccc1O 100990016 PAFNHTGWCHHZGH-OAQYLSRUSA-N 535.822 4.109 30 40 KIEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 101287079 CTOKHNMDRBSLBP-ZHHPLPSFSA-N 517.409 4.312 30 40 KIEB C#CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccc(OCCC)cc3)C2=O)cc1OCC 408897179 HXMBKOQOVYFLBO-UYRXBGFRSA-N 574.371 4.157 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(OCC#N)c(Br)c4)c(=O)n32)cc1OCC 408933226 IPDGYWUGZLSONI-TYBHGIAWSA-N 632.920 4.134 30 40 KIEB CCOC(=O)c1ccc(Cn2cc(/C=N\N[C@@H](O)COc3ccc([C@@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)c3ccccc32)cc1 408958912 XHUQRNVQFNDOAT-LQQOSJEFSA-N 669.735 4.387 30 40 KIEB C=CCN1C(=O)N/C(=C/c2cc(I)c(OCc3cccc(C)c3)c(OC)c2)C1=O 409141212 HEGZFEOAGQWZCY-WOJGMQOQSA-N 504.324 4.266 30 40 KIEB COC(=O)COc1ccc(-n2c(C)cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c2C)cc1 409292596 HLPJLOCFLOYNKR-UHFFFAOYSA-N 523.387 4.309 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1OCC(=O)N1CCOCC1 409303740 OHGWCTMEIYUHRC-UHFFFAOYSA-N 636.341 4.393 30 40 KIEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCc1cccc(C(=O)O)c1 409340608 AAXDKOCPMXFRKH-UHFFFAOYSA-N 524.327 4.033 30 40 KIEB C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(I)cc1 409351075 WBJRZVQMZISTDG-UHFFFAOYSA-N 547.422 4.038 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(N)=O)c(OC)c1 1531265307 WRNZXLIYIMVDJW-SQXLOGQISA-N 521.799 4.081 30 40 KIEB CCOC(=O)N1CCN(C(=O)CNC(=O)C[C@H](C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)c2ccc(SC)cc2)CC1 1547138852 UTSNFNKRLSJUSK-QRDQRSKESA-N 730.236 4.405 30 40 KIEB biogenic C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc1OC 8443335 YQFMMYYFZWFANQ-QFVBLGFASA-N 569.477 4.134 30 40 KIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OCC)c(OC)c2)cc1 9067010 VKMGPSGXIMHGTG-RUZDIDTESA-N 505.571 4.358 30 40 KIEB Cc1cc(C)nc(N/C(=N/C(=O)/C=C/c2ccc3c(c2)OCO3)NCCc2c[nH]c3ccc(F)cc23)n1 14729901 SSPGMFMFGDSCIZ-XBXARRHUSA-N 500.534 4.283 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(CC)CC)cc1 20291443 YUJDTLUMNXOFFU-SANMLTNESA-N 506.599 4.333 30 40 KIEB C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 33915764 BJXYSKNGHPTGLN-LJQANCHMSA-N 507.660 4.494 30 40 KIEB CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C#N)c(=S)n([C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c1C 82178310 XPNWJRUOPHZWHJ-OEJREATGSA-N 663.101 4.150 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OC 100927569 QMVPYSORQJZXAI-FRYIGISESA-N 501.358 4.402 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c(I)c1 409325558 ZAGBYWDCJJJZHS-GFCCVEGCSA-N 583.224 4.023 30 40 KIEB CCNC(=S)N/N=C/c1cc(Br)ccc1OCc1ccc(I)cc1 409371025 CPOQRTGLQYVRSC-UFFVCSGVSA-N 518.218 4.451 30 40 KIEB C[C@H](Oc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-])C(=O)O 1531385698 RWFSIBMOCPZRBW-JUCPORTRSA-N 537.326 4.468 30 40 KIEB Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Br)cc1 9160898 CFVLXVZKAJSDCR-QFIPXVFZSA-N 520.387 4.270 30 40 KIEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 12539772 VSESQNQZYMJHPS-UHFFFAOYSA-N 525.652 4.105 30 40 KIEB C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N[C@H](Cc5ccccc5)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O 70692350 JLGXRFMSQCSQOK-LAKNCWKYSA-N 508.659 4.495 30 40 KIEB CC(=O)O[C@H]1C[C@H](O)C(C)(C)[C@@H]2C[C@@H](OC(C)=O)[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H](c5ccoc5)C(=O)[C@@H]5O[C@]543)[C@@]12C 253529693 LZMUZSFHEIXIJR-SELYBYAKSA-N 528.642 4.187 30 40 KIEB biogenic,in-vitro CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C\c3ccccc3OCC#N)c2=O)=N1 408820721 ZKKDJPUMEAHCPX-FCYPAOMHSA-N 541.032 4.430 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)c(Br)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C 408828196 LRHOCUFREONWGO-XXMKCSCWSA-N 596.503 4.250 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@H]1c1ccc(OCC)cc1 408911210 JKWTZUXXSDMAGA-RWDZFFNTSA-N 565.651 4.237 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408934972 DWCSILRDJYGVEW-XSZPGNIMSA-N 582.078 4.150 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(C)n(-c2ccc(Cl)cc2)c1C 408939045 AXOBIMPNWOBMHR-XHINSQLVSA-N 596.084 4.268 30 40 KIEB C#CCOc1c(Br)cc(Br)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC)c(OCC)c1)C(C(=O)OC)=CN=2 408954559 XSKJYZWVAUHAOG-NXAROGRYSA-N 676.383 4.353 30 40 KIEB COC(=O)COc1c(I)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1I 409047318 UASZBBOWOAETBE-WVHIBCRRSA-N 628.020 4.162 30 40 KIEB C=CCOc1c(Br)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1Br 409398221 BZWABIAODIEPPT-DHDCSXOGSA-N 540.164 4.249 30 40 KIEB CCOC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 409408569 YMZXPEZMSBMLQR-SFHVURJKSA-N 501.539 4.293 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)NC(=O)C[C@H]3c1ccc(Cl)c([N+](=O)[O-])c1)C2=O 888090069 ZQKGHHFOLRHEOQ-HOEQXEBASA-N 547.347 4.399 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)N[C@@H](C)C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C 1547139765 ZZVSWVPAWFIIKX-AXAZTGIISA-N 774.223 4.307 30 40 KIEB biogenic O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(I)cc3)C(=O)[C@H]12 994126 MOILQCCJUZXKKN-NFJKTXFASA-N 505.311 4.041 30 40 KIEB biogenic C/C(=N\Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)c1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1 8872067 ZCQNJMRVLCOJMK-IICBMDPRSA-N 530.677 4.368 30 40 KIEB COc1ccc(NC(=O)C[C@H]2S/C(=N/S(=O)(=O)c3ccc(C)cc3)N(c3ccccc3)C2=O)cc1 12042558 MINCAPYYYLZMMK-SIHNDCSESA-N 509.609 4.226 30 40 KIEB CCOc1ccccc1/N=C1/S[C@@H](CC(=O)Nc2cc(OC)ccc2OC)C(=O)N1C[C@H]1CCCO1 15911584 JKSHDVCCBXCSMZ-VBOMYQPLSA-N 513.616 4.242 30 40 KIEB CN(C)c1nc(N/N=C/c2cc(I)cc(I)c2O)nc(Nc2ccc(F)cc2)n1 408721321 OSKBPBRRMQJQKG-LSFURLLWSA-N 619.180 4.181 30 40 KIEB Cc1cc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC#N)c(Br)c3)C2=O)ccc1Br 408763200 IBZMDZSTTFQPEX-NTEUORMPSA-N 519.149 4.089 30 40 KIEB COC(=O)COc1c(Br)cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1I 408791860 DMBOFIAWHVHBNV-LJQANCHMSA-N 624.225 4.347 30 40 KIEB C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(I)c2)C(=O)NC1=S 408901804 CPCSHJKEWCQIHR-OVCLIPMQSA-N 628.242 4.354 30 40 KIEB C#CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cccc1OC 408907672 CCZPCZYGEPYBDL-FHJMOKKUSA-N 594.689 4.355 30 40 KIEB C#CCn1c(C)c(/C=c2\sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)c2ccccc21 408943494 SXFUDBXPRUAQHV-LAUBZIAYSA-N 553.684 4.482 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(OCc2ccc3c(c2)OCO3)c(OC)c1 408949643 LRVRWFQJFRRRML-MXBTXPJNSA-N 774.565 4.128 30 40 KIEB C#CCN1C(=O)S/C(=C/c2cc(I)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C1=O 409060286 ZGJOCHIYIXIUEB-WOJGMQOQSA-N 550.330 4.457 30 40 KIEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OCC 409094094 BVOFJEYWPCUIQO-QVOHLBINSA-N 561.704 4.076 30 40 KIEB COC(=O)[C@H](C)Oc1cc(N(C)C)ccc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531124388 AUEDHVRFWASQFP-JIAMHWFNSA-N 529.435 4.345 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n(CC(=O)N2CCOCC2)c2ccccc12 1531340822 OOVJIVGGMDSUEM-MUFRIFMGSA-N 550.457 4.116 30 40 KIEB O=S(=O)(OCC#CCOS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1 1724148 XWHYJKFDGHEDDF-UHFFFAOYSA-N 504.196 4.414 30 40 KIEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(C(=O)OC)cc2)nc1C 3643611 QSVQJAPSOZZTSH-HXUWFJFHSA-N 516.531 4.437 30 40 KIEB COc1ccc(/C=N/N=C2/S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2c2cccc(O)c2)cc1OC 13689042 JOCGLJLOUSPAJG-JHGKUZQFSA-N 504.568 4.277 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccc(OC)c3)[C@H]2c2ccc(OC)c(OC)c2)nc1C 97952341 FMKNHLITIGWHDT-HXUWFJFHSA-N 524.551 4.047 30 40 KIEB C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1 97975877 YXRDKMPIGHSVRX-VZEONJFQSA-N 529.786 4.408 30 40 KIEB O=C(C[C@@H]1S/C(=N\c2ccc(F)cc2)N(CCCN2CCOCC2)C1=O)Nc1ccccc1Br 97982053 ADRJSUDXUVORBY-AQTDBHCXSA-N 549.466 4.271 30 40 KIEB C[C@@H](NC(=O)/C(C#N)=c1/s/c(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)c(=O)n1-c1ccccc1)c1ccccc1 104021993 UKBRQRMUJVQVBC-SMLRQKKZSA-N 562.607 4.448 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(OCC)c1 408944480 GPFDUHNICFWKAM-UPWBKQQRSA-N 694.654 4.215 30 40 KIEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1 409114394 HJPKRRWKKCPZEM-UHFFFAOYSA-N 514.003 4.098 30 40 KIEB Cc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(/C=N/N5C(=O)[C@H]6[C@H]7C=C[C@@H](C7)[C@H]6C5=O)(c5ccccc54)[C@@H]3C2=O)c([N+](=O)[O-])c1 409149356 COWHOIFAIVLWKI-SKGTTXKXSA-N 598.615 4.247 30 40 KIEB COC(=O)COc1c(I)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 409400836 BBFDDOGTCNSIJX-UHFFFAOYSA-N 569.355 4.111 30 40 KIEB O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CCCCC2)cc1)N=C1C=CC(=[S@](=O)(O)N2CCCCC2)C=C1 585176618 XUAPSAJFZNPZHO-UHFFFAOYSA-N 706.884 4.052 30 40 KIEB COc1cc([C@H](CC(=O)N2C[C@]3(C)CN(C)C[C@](C)(C2)C3O)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O 1547206369 OGJHADSXNFQSHA-WCGCIUKTSA-N 699.197 4.141 30 40 KIEB biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@@H]1c1ccc(OC)c(OC)c1 8415950 HZAYZYLJKIRBKJ-MHBGZZOHSA-N 549.620 4.426 30 40 KIEB O=[N+]([O-])c1ccc(Cl)c(/C=N/Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)c1 8872737 CGIOZJRCSSVMKW-RPPGKUMJSA-N 522.875 4.478 30 40 KIEB O=C(COC(=O)c1ccccc1Cc1ccccc1)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1 12632744 SYHLISBQHNWBNM-UHFFFAOYSA-N 519.623 4.324 30 40 KIEB CCCOc1cccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1 20267496 SSMVSIHLIKIYIN-SANMLTNESA-N 508.615 4.173 30 40 KIEB COc1ccc([C@H]2N(/C(CN3CCCC3)=N\S(=O)(=O)c3ccc(C)cc3)CCN2S(=O)(=O)c2ccc(C)cc2)cc1 97961127 LPEFRLKTUBPZFS-QPNXRCJGSA-N 596.775 4.200 30 40 KIEB COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 101316915 FVPVQPAFTVFBEK-FTSIUXGHSA-N 518.966 4.212 30 40 KIEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1C 102506101 CIZYZCRLWWCTBF-CJJGVWJISA-N 508.615 4.024 30 40 KIEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)ccc1OCc1ccccc1 102888713 IBMNRUAENXGCRJ-AHPONGEQSA-N 600.668 4.189 30 40 KIEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Br)c1OCC(=O)Nc1ccccc1 409068692 HOWKFRFSAPHURB-WYMPLXKRSA-N 500.309 4.224 30 40 KIEB CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(COc2cc(F)ccc2[N+](=O)[O-])c1 1003359 GOQROLTYLOTOOB-JOCHJYFZSA-N 512.490 4.176 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC(C)C)cc3)[C@@H]2c2cccnc2)nc1C 9192796 FKGKYRTYKGBOQH-FQEVSTJZSA-N 507.568 4.451 30 40 KIEB N#Cc1cc2c(nc1SCC(=O)Nc1cc(S(=O)(=O)N3CCCCC3)ccc1Cl)CCCC2=O 12583803 OXDIOCXJFHGAOS-UHFFFAOYSA-N 519.048 4.031 30 40 KIEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1cc(OC)c(OC)c(OC)c1 13552389 BMIMCZGIQQYHHS-XMMPIXPASA-N 513.587 4.280 30 40 KIEB CCOc1ccc(Br)cc1/C=c1/s/c(=C(/C#N)C(=O)N[C@@H](C)c2ccccc2)n(-c2ccccc2)c1=O 97968958 VQHXPXXTZCBYSY-YOSSFMFCSA-N 574.500 4.441 30 40 KIEB C=CCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)s1 224462672 VVDCRSRBIYYWPP-KRWDZBQOSA-N 509.034 4.065 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccccc1OCc1ccc(Cl)cc1 408958257 VJODFIAAGZCPII-MEKONTDUSA-N 609.079 4.440 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(OCC)c3)c(=O)n2[C@@H]1c1cccc(Cl)c1Cl 408985028 KNKIDVVVDMBICW-OBVMJLIASA-N 572.470 4.406 30 40 KIEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC(N)=O)ccc2ccccc12 409295614 OUTYVFBWWBFFTO-UHFFFAOYSA-N 507.388 4.356 30 40 KIEB COc1cc(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCC(=O)Nc1ccc(C)cc1 409352155 YZYWSTJEDDMWIZ-UHFFFAOYSA-N 537.370 4.081 30 40 KIEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(O)c1 2074453 HOCNGJDDWKPUQT-NFQMXDRXSA-N 507.583 4.351 30 40 KIEB COc1ccc(NS(=O)(=O)c2ccc(NN=C3CCN(Cc4ccccc4)CC3)c([N+](=O)[O-])c2)cc1 12582508 QGUQCLKJIVQOBH-UHFFFAOYSA-N 509.588 4.468 30 40 KIEB COc1ccc(/C=N/Nc2nc(-c3cccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)c3)cs2)c(OC)c1 17206510 FZPABYGFSJFUKV-BBNGRIRJSA-N 516.645 4.071 30 40 KIEB CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc(Cl)c1O 97939641 KUZARHMOMPKZLI-YIILKADPSA-N 538.062 4.354 30 40 KIEB C=CCN1C(=O)/C(=C/c2c(N3CCN(c4cccc(Cl)c4)CC3)nc3c(C)cccn3c2=O)SC1=S 97946387 NBVILDATDMUGNV-PGMHBOJBSA-N 538.098 4.370 30 40 KIEB C=CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)nc2sc(CC)cc2c1=O 97980054 SHRYYTAIOCHYJI-UHFFFAOYSA-N 559.739 4.188 30 40 KIEB NC(=S)N/N=C/c1cc(I)c(OCc2ccc(Cl)cc2)c(I)c1 408880883 LEYFHPCCRDAZSM-IFRROFPPSA-N 571.609 4.295 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12 408944606 GVWLWZGYAXHIJH-ZIQUJDKQSA-N 642.669 4.118 30 40 KIEB C=CCc1cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 408958333 VSYJMQKWUYFEAO-ABNPQKIUSA-N 689.722 4.431 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 408958463 VWHOLWAONSHZEV-OGMXMDSPSA-N 614.011 4.029 30 40 KIEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O 409308423 YJVBIQIBEWYBPC-MRXNPFEDSA-N 508.531 4.485 30 40 KIEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)Nc1ccc(Cl)cc1 409347994 OCPNEOSVVJSFKE-UHFFFAOYSA-N 513.337 4.317 30 40 KIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCC(=O)Nc1ccccc1C 409356503 HCVWPADALAXVCU-UHFFFAOYSA-N 598.397 4.314 30 40 KIEB C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OCC)c1OCc1ccc2c(c1)OCO2 409408758 ZGLSBSPQHOLDLQ-WJQBNGMASA-N 500.551 4.263 30 40 KIEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(Cl)c2)c1C 9237347 XPYZKIPUHRLPEC-QFIPXVFZSA-N 510.978 4.327 30 40 KIEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1 9271614 ZRYUALISUNFQQV-CJJGVWJISA-N 508.615 4.017 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC 97953941 WBOYXRTXDCQNFP-AREMUKBSSA-N 533.581 4.120 30 40 KIEB CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3csc(N/N=C/c4cccc([N+](=O)[O-])c4)n3)c2)CC1 101112441 ZHSZIJGCQJWCQN-MFKUBSTISA-N 543.627 4.128 30 40 KIEB O=C(C[C@H]1S/C(=N\c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)N(C2CCCC2)C1=O)Nc1ccc(F)cc1 102926729 PSKFHFOTVIQLNK-PCKLGSBKSA-N 595.118 4.403 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 408727813 XMMOHPLAAMGOAU-NBQDTTAVSA-N 608.720 4.324 30 40 KIEB CCOC(=O)COc1cc(Br)c([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC 408796735 PSVDDTMSTBWFAN-JOCHJYFZSA-N 542.382 4.141 30 40 KIEB C#CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)cc1OCC 408900340 SBANTYHHLSXOPN-YBEGLDIGSA-N 609.214 4.439 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(OCc5ccccc5C#N)cc4)c(=O)n32)cc1OCC 408942251 XBAXZJNXICTOQW-SXSMZTLPSA-N 595.677 4.266 30 40 KIEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 409182197 JAKBRFXPCIJZNS-RORHJUGRSA-N 565.629 4.276 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1O[C@@H](C)CC 409408261 XCZMAFSIRRLEFN-GTZSGAPKSA-N 508.356 4.008 30 40 KIEB COC(=O)C[C@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1cc(OC)c(OC)cc1OC 524732063 VTKVMOCBQYYWNI-BOWJYTNOSA-N 591.009 4.465 30 40 KIEB biogenic FC(F)(F)c1cccc(OCCON/C=N/C(=S)Nc2ccc(I)cn2)c1 8857338 NBLPOGOGWPTMGD-UHFFFAOYSA-N 510.279 4.030 30 40 KIEB CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)c1 20329916 JDQVESYLBDJIBE-HRFSGMKKSA-N 520.626 4.099 30 40 KIEB C#CCOc1c(Br)cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc1OC 35656869 JQHSRMWRZFWRBJ-DLIIZKKJSA-N 501.358 4.402 30 40 KIEB COc1c(Br)cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3)S2)cc1Br 97957931 WPPKRVMWZBQSPU-VYPBGABDSA-N 554.264 4.479 30 40 KIEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl 101311903 KGRHFVNYCHFSQE-MGKMZIABSA-N 505.832 4.327 30 40 KIEB Cc1cc(N(CCCOS(C)(=O)=O)CCCOS(C)(=O)=O)ccc1/C=N\c1cc(Cl)c(O)c(Cl)c1 104147594 CTQNARHPXPOLOX-MYYYXRDXSA-N 567.513 4.297 30 40 KIEB C#CCOC(=O)c1cc(I)c(OCc2ccc(Br)cc2)c(OC)c1 226329163 KOQZJRLIAZGOQS-UHFFFAOYSA-N 501.114 4.431 30 40 KIEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Br)c1OCC(=O)Nc1ccccc1 408930136 SMCPLHDJYRZHEC-XNJQSHTLSA-N 504.406 4.397 30 40 KIEB C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC 409043261 YPJULCNFWDIUES-SUAMDDGLSA-N 702.567 4.219 30 40 KIEB O=C(O)CN1C2=C(C(=O)CCC2)C(c2cccc(OCc3ccc(C(=O)O)cc3)c2)C2=C1CCCC2=O 409066259 MQQSEWLQGSLMHE-UHFFFAOYSA-N 501.535 4.462 30 40 KIEB CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OC 409154027 NGOLZHYNGUTIQV-VXLYETTFSA-N 578.384 4.350 30 40 KIEB CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)S/C1=N/c1ccc(OC)cc1 409228191 VPDRGPXCYWWBJJ-VCICBFQVSA-N 510.641 4.374 30 40 KIEB O=C(/N=C1\c2ccccc2CN1c1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1ccc(Cl)cc1 12649246 KXSCJRJHSKFNPP-ZZIIXHQDSA-N 511.003 4.360 30 40 KIEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@@]21C 85902320 WDYXRMYYMSLAMO-ZVTWAKDSSA-N 520.670 4.456 30 40 KIEB CC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 100069420 SWGQYBVQWKVNFZ-KMBIYUNPSA-N 528.590 4.058 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 103904277 HZCLNMYAWKJOOG-SOJUGJLBSA-N 625.703 4.275 30 40 KIEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCC(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 118920652 CQHDIVJCAMTVFQ-YEWWHWQVSA-N 628.770 4.096 30 40 KIEB C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(OC)c(OC)c1 223246217 DRGBSQXUHMENOM-AREMUKBSSA-N 502.611 4.197 30 40 KIEB COc1cc(/C=C2/SC(=Nc3cccc(Cl)c3)NC2=O)cc(I)c1OCC(=O)O 408748282 BHVOZEQTCROUHQ-VIZOYTHASA-N 544.754 4.308 30 40 KIEB C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1Br 408827070 MCLRARXGJAAFLY-MKWGYRPRSA-N 595.515 4.360 30 40 KIEB C=CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OC)cc1OC)C(C(=O)OCC)=C(C)N=2 408919972 FWTOGOGNQQBPRT-CBYYHRJHSA-N 599.503 4.143 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccccc2Cl)c(OC)c1 408937869 ABVRYBWNXFKZPP-UVTRAYBSSA-N 639.105 4.448 30 40 KIEB C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)ccc1OC 409040868 UYOVDUJAGOBCOT-FUFNRSNVSA-N 562.688 4.331 30 40 KIEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)cc1OC 409081303 HASQTHWYNNOZFW-AQIZGWBQSA-N 599.503 4.143 30 40 KIEB N#Cc1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(/C=N/N4C(=O)[C@H]5[C@H]6C=C[C@@H](CC6)[C@H]5C4=O)(c4ccccc43)[C@@H]2C1=O 409222511 DLRZMZFCQZXCPS-KYSYRTQWSA-N 578.628 4.292 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc1OCC 409270270 OMWXIRJBBLRWEI-UYRXBGFRSA-N 521.433 4.155 30 40 KIEB CCOC(=O)[C@H](C)Oc1ccc(Br)cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O 409302287 CRRKTDWPNGDYLE-LBPRGKRZSA-N 537.208 4.443 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@@H](C)C(=O)OCC)c([N+](=O)[O-])c1 409323164 ODUVMKFEIPFSPX-AWEZNQCLSA-N 561.389 4.241 30 40 KIEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1[C@H](C)NC(=O)c1ccccc1 409360923 QQWSUARPJLSOCL-AWEZNQCLSA-N 500.968 4.248 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1 1531282330 NWWAXWDHCCDRCV-VMJBBSNPSA-N 651.312 4.463 30 40 KIEB O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Br)cc1 8740805 XWPWIMOETXJPHH-SZIFGRNDSA-N 511.416 4.149 30 40 KIEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1cc(OC)c(OC)c(OC)c1 9272775 NRQJLHSBYVSBFY-XMMPIXPASA-N 513.587 4.280 30 40 KIEB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(N/N=C2/C(=N)N(c3nc4ccccc4[nH]3)N=C2C)c1 97982649 IDROAUSOLSVGHN-KWSKBAKGSA-N 530.614 4.428 30 40 KIEB COC(=O)C1=C(C)N(c2ccc(Br)cc2)/C(=C\c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)C1=O 100275005 QWFQQAPSXWMXNH-QPHMKDBKSA-N 555.425 4.000 30 40 KIEB CCC[C@H](NC(=O)[C@@H](C)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 118917574 YXZHQKCPKUEXRO-CAWQUCKTSA-N 557.732 4.401 30 40 KIEB CO[C@@H]1[C@H](OC(C)=O)[C@H](O[C@@H]2CC[C@@]3(C=O)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](c5ccc(=O)oc5)CC[C@@]43O)C2)O[C@@H](C)[C@H]1OC(C)=O 118919129 XTEZZAJMGDURLB-PSJLRCDASA-N 644.758 4.068 30 40 KIEB C=CCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Br)cc2C)cc2cc(Br)ccc21 408578447 UUMQRBVXCYHVIO-UHFFFAOYSA-N 534.208 4.099 30 40 KIEB C#CCOc1c(Br)cc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(F)cc2)C1=O 409045822 IGHRXOAQMLVHRQ-OQLLNIDSSA-N 522.124 4.029 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCc1ccc2c(c1)OCO2 409403613 INRYZPKBXUZDAJ-BSWISCRUSA-N 539.382 4.297 30 40 KIEB COC(=O)COc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 409407194 SPVBFYXUZVLYIH-UHFFFAOYSA-N 537.326 4.168 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@@H](C)C(=O)OCC)c([N+](=O)[O-])c1 1531304672 ODUVMKFEIPFSPX-JUCPORTRSA-N 561.389 4.241 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(C)c(Br)c4)c(=O)n32)cc1 2189703 RHXYLDIUBURPGR-DLBLZJNESA-N 553.478 4.434 30 40 KIEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)cc1 9068611 KXLONGDFVJAYBX-CZNAVJSXSA-N 508.615 4.015 30 40 KIEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(Cl)c2)c1C 9237354 XPYZKIPUHRLPEC-JOCHJYFZSA-N 510.978 4.327 30 40 KIEB COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])C(=O)N2Cc2ccco2)cc1 12621767 ZTLIXCMZKQMOEW-AGHKFTSRSA-N 510.528 4.366 30 40 KIEB C[C@H](NS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2sccc2C#N)c1)C12CC3CC(CC(C3)C1)C2 16044359 JRZOWSJSNMFUDF-BTVKBFDZSA-N 527.668 4.298 30 40 KIEB CCOc1cc(Br)c(N2/C(=N\C(=O)Cc3ccc(OC)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OCC 101311148 ZTSYUZFIHJQXFE-AUVATAAUSA-N 583.526 4.099 30 40 KIEB C=CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1)C(C(=O)OCC)=C(C)N=2 408809612 HYWYOKVBDHMTBG-RNHBDSLOSA-N 539.451 4.126 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(I)c(O)c(OC)c1 408844457 SZTOGAYRFGUQGT-GOSISDBHSA-N 517.319 4.137 30 40 KIEB CCOc1cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccc(C)cc1 408939259 BBNGTGISIGDYLV-COGPIWQNSA-N 632.714 4.493 30 40 KIEB CCOc1cc(/C=N\N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccc(C#N)cc1 408955825 QWXHUPGELQYNRS-ITVYIQHWSA-N 643.697 4.056 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC#N)cc1Br 409296600 IOOPUWYWLGIJSE-UHFFFAOYSA-N 520.181 4.277 30 40 KIEB C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409356362 MWOZSCVWSKNTND-IBGZPJMESA-N 525.078 4.049 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn(CC(=O)N2CCOCC2)c2ccccc12 1531332110 GHSGCAOIADLLTJ-RSXURMKNSA-N 550.457 4.368 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCNC(C)=O)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547139199 LTLBPPLRBZYMFW-DKEANTJTSA-N 617.120 4.240 30 40 KIEB biogenic COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc(OC)c1OC 703079 DQUSFOGWQPWDBP-IZHWHUGBSA-N 505.523 4.407 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1coc2ccccc2c1=O 2772164 OAIZWUZOSPWDJV-CLYVBNDRSA-N 515.562 4.353 30 40 KIEB C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)c2C)C(=O)NC1=S 9264485 BDDVKVKGERUBIK-FYJGNVAPSA-N 503.540 4.002 30 40 KIEB CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(OCc2ccccc2)c1 20533552 ABJSCAFSCPIVCI-MHZLTWQESA-N 514.578 4.177 30 40 KIEB C#CCOc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OC 33355459 DZUFYCDWZBXAEE-LICLKQGHSA-N 520.177 4.325 30 40 KIEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Br)cc2)c1C 53319257 LUMCIBLLXNWITK-JOCHJYFZSA-N 555.429 4.436 30 40 KIEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)ccc1O 102486348 GXBSZLRGHLYGGL-JBCNATCCSA-N 538.578 4.286 30 40 KIEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OC 102521862 FDLZKDLLIHYADP-MOBKVPTQSA-N 517.420 4.230 30 40 KIEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(OCc2ccccc2)c1 102884386 UEPQMLQYAZUVGA-UUALVTFQSA-N 515.562 4.495 30 40 KIEB C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O 107541304 VRZPNPRMPYMDFB-MFCBUNOESA-N 578.687 4.037 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cn(S(=O)(=O)c5cccc([N+](=O)[O-])c5)c5ccccc45)c(=O)n32)cc1 164297003 OCBBVVHTUZGVDV-DDIUQFJASA-N 684.752 4.463 30 40 KIEB C=CCOc1cc(Br)c(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 408834208 UQXHIEVBCPOFNY-ZDGAQAAHSA-N 583.504 4.443 30 40 KIEB C=CCOc1cc(Br)c(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC 409033551 FMRCGMHKOCPQEP-ZKEKZPBLSA-N 701.592 4.085 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)n(CC#N)c4ccccc34)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 409033600 MHSHFAVUPSCXNK-HRIDGTDGSA-N 584.698 4.381 30 40 KIEB COC(=O)COc1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1OC 409294882 CEXFHAHSFRDPTN-UHFFFAOYSA-N 513.506 4.261 30 40 KIEB Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccco2)cc1 9313129 YNARGLJZKUFZIT-MHZLTWQESA-N 516.594 4.468 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2cccc(Cl)c2)nc1C 53289924 JMZAJKRCXDXLFB-LJQANCHMSA-N 526.954 4.446 30 40 KIEB Cc1c(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)c(N2CCC(Cc3ccccc3)CC2)n(C)c(=O)c1C#N 100902212 MOBRNVQWHVYPKH-SYANTJLKSA-N 548.734 4.405 30 40 KIEB CCC[C@@H](NC(=O)[C@H](C)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 118919400 YXZHQKCPKUEXRO-SZMAYCDOSA-N 557.732 4.401 30 40 KIEB C/N=C1\S/C(=C\c2ccc(OCc3ccc(C(=O)O)cc3)c(I)c2)C(=O)N1C 408772665 QGEODPULHPLQCM-UHCDTHPYSA-N 508.337 4.100 30 40 KIEB C#CCOc1c(I)cc(Cl)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OCC)cc1)C(C(=O)OCC)=C(C)N=2 408836505 RWRTVOINYMOGIS-YMSBRDKKSA-N 662.933 4.467 30 40 KIEB CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(I)c1OS(=O)(=O)c1ccccc1 408884515 ZQDLKWPKLGAERJ-BUVRLJJBSA-N 600.456 4.078 30 40 KIEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1 408907308 AXTKCLQNNDWJLZ-FHJMOKKUSA-N 564.663 4.346 30 40 KIEB CCOc1cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccccc1F 408959042 YCDPRZOFTUPLQX-PJEGCRLUSA-N 636.677 4.324 30 40 KIEB C#CCOc1ccc(Cl)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OC(C)C)c(OC)c1)C(C(=O)OCC)=C(C)N=2 409044815 PEWGZVDZZNQSGA-QPJBPQEWSA-N 581.090 4.260 30 40 KIEB Cc1ccc(NC(=O)COC(=O)c2ccc(/C=N\Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)cc2)cc1 409196419 UUEWUEWHXVUAAI-GTWSWNCMSA-N 556.671 4.402 30 40 KIEB CCOC(=O)[C@@H](C)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)cc1[N+](=O)[O-] 409277985 CJGCLGPLPTYZAV-LLVKDONJSA-N 582.205 4.351 30 40 KIEB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 409399865 OEFLHMGFFWDWKR-XKZIYDEJSA-N 547.520 4.383 30 40 KIEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 409403490 IEVCDAWYHHEIHD-SNHGZMDHSA-N 526.343 4.086 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1OCC(=O)O 1531258502 HATSQOQIPQDXKV-KWRYHKOTSA-N 501.381 4.084 30 40 KIEB C=CCn1c(SCCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)nnc1-c1ccc(Cl)cc1 1853693 QDUILQHPCDGPGI-UHFFFAOYSA-N 556.073 4.496 30 40 KIEB COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2Cc2ccc3c(c2)OCO3)cc1 100570117 MSNDHQRQDXSKMJ-GDHFJQHYSA-N 533.562 4.283 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C 102528656 AHSAIQCDTAQRBO-GROYHEBESA-N 513.915 4.426 30 40 KIEB Cc1ccc(S(=O)(=O)OC[C@@H]2OCO[C@@H](COS(=O)(=O)c3ccc(C)cc3)[C@@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1 150387248 CUTZJBATQQWHOW-NUXXNWGHSA-N 810.943 4.321 30 40 KIEB CCCCCCCCCCCC(=O)N[C@H]1C[C@@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O 150388755 LTLZGCOMTCBADO-VMVJBJGISA-N 725.832 4.080 30 40 KIEB COc1cc([C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc(Cl)c1OCc1ccccc1C#N 408568122 HSUQOCLOUOVMHC-VFICKSILSA-N 518.957 4.367 30 40 KIEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)cc1OCC 408938395 HRWMQVQJBVEQNB-MFUBYVTQSA-N 587.481 4.134 30 40 KIEB C[C@@H]1CCCCN1c1nc(=Nc2ccccc2F)nc(N/N=C/c2cc3c(cc2Br)OCO3)[nH]1 408976697 SJSLABJGLKIIHX-SVLFYUKMSA-N 528.386 4.492 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)ccc1OCc1ccc(Br)cc1 409035062 IVMHCBCQKUCJCV-RSXUPWTMSA-N 507.384 4.424 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC 409043323 DXNSWGBWSHLWRF-FUFNRSNVSA-N 578.687 4.168 30 40 KIEB COc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c(Br)cc1OCC(=O)O 409173384 LPYVTJLBUAUPRS-CNHKJKLMSA-N 503.330 4.029 30 40 KIEB CCOC(=O)COc1ccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1I 409173739 RAXVZBHUZVUNMB-VXLYETTFSA-N 548.358 4.341 30 40 KIEB COC(=O)[C@H](C)Oc1c(OC)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531216049 YNJKLAQFWQTMMH-OFAQJKEFSA-N 561.389 4.196 30 40 KIEB C(#Cc1ccc(C#CC[N+]2(Cc3ccccc3)CCOCC2)cc1)C[N+]1(Cc2ccccc2)CCOCC1 9348690 NLYIJCKLXXHVNT-UHFFFAOYSA-N 506.690 4.484 30 40 KIEB Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2Cl)c1 32507633 GEWYCBYHWYANTC-QVYPKILJSA-N 513.866 4.255 30 40 KIEB C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 39546189 UPXWDKLFKOWXBH-VWLOTQADSA-N 518.687 4.032 30 40 KIEB COc1ccc(C(=O)Nc2ccc(C(=O)C3=Cc4c(cc5c(c4OC)OCO5)CCN3C)cc2)cc1OC 49543156 JWGCBIZYKKYVCJ-UHFFFAOYSA-N 516.550 4.405 30 40 KIEB biogenic C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)c1 408769960 RDUZITZGFUNMKE-PLQXQRLBSA-N 599.503 4.143 30 40 KIEB C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)cc1OCC 408826170 KVMNEOKELWOULI-RIYZIHGNSA-N 610.788 4.039 30 40 KIEB CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=C3\C(=O)C(C(=O)OC)=C(C)N3c3ccc(Cl)cc3)o2)cc1 408878872 DANBJPQMOSLGNM-BUVRLJJBSA-N 592.004 4.242 30 40 KIEB COc1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)c(Br)cc1O 408930227 UHYSZKXGJJSSTO-AGSDWXNQSA-N 504.406 4.234 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc(I)cc2)c(OC)c1 408957278 SPQHJFRFNZZWOU-MCOUPYJHSA-N 730.556 4.399 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1 408984076 HWZSVYHNPMZFJJ-RWDZFFNTSA-N 565.651 4.237 30 40 KIEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(O)c(I)c2)C1=O 409052563 IPHBXGYERYDTGQ-BOPFTXTBSA-N 535.359 4.167 30 40 KIEB C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@@H](C)C(=O)OC 409303048 FVBIMYGYLSQXFU-AWEZNQCLSA-N 514.376 4.027 30 40 KIEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409366947 XZIIRLWHTWXRQX-SANMLTNESA-N 576.723 4.103 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1OCC(=O)OC(C)C 1531309927 AWCPGOPOMPXAPF-MZJWZYIUSA-N 529.435 4.390 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCS(=O)(=O)N2CCSCC2)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547138404 KWFVJGBXVJLICB-GZWABDKCSA-N 725.307 4.483 30 40 KIEB biogenic CCOC(=O)COc1c(I)cc(/C=N/NCc2ccccc2Cl)cc1OC 8811888 ZAGHIJJRCXIVON-LSHDLFTRSA-N 502.736 4.019 30 40 KIEB COc1cc(Cl)c(C)cc1NC(=O)/C(C#N)=c1\s/c(=C\c2ccccn2)c(=O)n1-c1cc(C)ccc1C 105752523 SUKNRRSRDPAVGM-KACIHVOASA-N 531.037 4.023 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc(OC)c1OCc1ccc(I)cc1 408903539 ZIUZVRGCSGHGCY-DEDYPNTBSA-N 574.440 4.420 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 408958462 VWHOLWAONSHZEV-GOKDELJFSA-N 614.011 4.029 30 40 KIEB CCOC(=O)COc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)cc1OC 409287648 XONXXCNAQDMNKL-UHFFFAOYSA-N 553.207 4.063 30 40 KIEB CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OC(C)=O 409294053 NFSYUGIJUBBVOZ-UHFFFAOYSA-N 517.336 4.397 30 40 KIEB CCOc1ccccc1[C@@H]1/C(=C(\O)c2ccc(OC(C)C)cc2)C(=O)C(=O)N1CCCN1CCOCC1 9359340 JTJYZBZDVKKVRF-CJJGVWJISA-N 508.615 4.017 30 40 KIEB C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1C 33782545 NIWPZKKUROTNET-UHFFFAOYSA-N 500.024 4.138 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(Br)c(OC)c(OCC)c1 49762872 JIEFQQPPIBLUAL-CCMJGWDWSA-N 536.419 4.033 30 40 KIEB C=CCOc1ccccc1C(=O)[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3ccc(F)cc32)[C@@]12C(=O)Nc1ccccc12 101326374 GFIHEVWKELBIGD-CBVMVLCFSA-N 523.564 4.405 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 109016046 AHSUVHZMCGCGBF-MRXNPFEDSA-N 500.024 4.277 30 40 KIEB CCOc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc(I)c1OCC(=O)O 408873619 TYTZOSWFFUCUNK-SXGWCWSVSA-N 542.326 4.184 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Cl)c(OCc2ccc(C#N)cc2)c(OC)c1 408947724 JOKBTJPCNVMTSH-RIIXYJQGSA-N 664.115 4.320 30 40 KIEB C=CCOc1c(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(Br)cc1OC 409034850 OPUWAZBPPQWFTA-XOYGFPHKSA-N 569.477 4.134 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)ccc1O 409335604 KQFUSCSWXQOXEL-MGSPXPDISA-N 509.027 4.274 30 40 KIEB COC(=O)c1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3cc5ccc(OC)cc5n(C)c3=O)CC(=O)O4)C2=O)cc1 1081802688 WQCRWWRFAYILGD-AXDLBROPSA-N 537.524 4.391 30 40 KIEB C=C(CC[C@H](O)[C@]1(C)CC[C@H](C(C)(C)O[C@@H]2O[C@H](COC)[C@H](O)[C@H](O)[C@@H]2NC(C)=O)O1)[C@@H]1CC[C@@H]2[C@]3(C)CC[C@H](C(C)(C)O)O[C@H]3CC[C@@]12C 1772591055 CHGRKVAQCNAAPU-YNDGCAMBSA-N 709.962 4.166 30 40 KIEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 6240092 NDLSQMFOMDVUSA-VWLOTQADSA-N 501.535 4.311 30 40 KIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1cccc(OC)c1OC 20219866 PUKFBANJCUTIJQ-HSZRJFAPSA-N 508.571 4.379 30 40 KIEB COC(=O)[C@@]1(C)C(C(=O)/C(O)=N/c2ccccc2)=C(Nc2nc3ccccc3[nH]2)C(=O)N1c1ccccc1 78549601 LUZYSVPNJLLKNF-MUUNZHRXSA-N 509.522 4.065 30 40 KIEB O=C1C(NS(=O)(=O)c2cccs2)=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)c2ccccc21 100490666 FLEADOARBNMRPR-UHFFFAOYSA-N 547.580 4.158 30 40 KIEB aggregator COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCCn2ccnc2)c1 102864032 VIRPEWVOAMPLFM-AYWGPLOBSA-N 511.962 4.074 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(C(C)C)cc4)c(=O)n32)cc1 408844949 JETLCWRXEVZHKP-FCYPAOMHSA-N 502.636 4.487 30 40 KIEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc1OC 409128677 GHTALSDJJNRCNZ-WOJGMQOQSA-N 514.962 4.373 30 40 KIEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCC)c2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409355501 DJZYLQGSCXNKEM-SFHVURJKSA-N 507.616 4.171 30 40 KIEB C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(OCC)cc3)cc2)cc1)S(C)(=O)=O 409408262 JUXQZINMYAVLNR-UHFFFAOYSA-N 529.640 4.090 30 40 KIEB CCCCCCCCCC(=O)NCCCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)c2ccccc2OC[C@H](Cc2ccccc2)NC1=O 643580929 ZRNZEVNSDSXVHJ-OZFLXDGESA-N 735.967 4.340 30 40 KIEB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1 101315273 BPGOWXPQSNMYIJ-XNDAWQROSA-N 568.092 4.217 30 40 KIEB C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1I 164458105 JSLJVJMPHOLJBI-RIYZIHGNSA-N 677.030 4.337 30 40 KIEB Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)c3ccccc32)c([N+](=O)[O-])c1 409031576 HMVPBRBGAFLHQH-BYKCAEJGSA-N 624.653 4.493 30 40 KIEB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)C1=O 409064546 HKFQMKXNIAXYGI-BUESGFEBSA-N 501.358 4.498 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(OCC)c1OCC(=O)O 409071182 FQUXRLQFFJPHFS-CXUHLZMHSA-N 519.337 4.250 30 40 KIEB C=CCN1C(=O)N/C(=C/c2cc(I)c(OCc3cccc([N+](=O)[O-])c3)c(OCC)c2)C1=O 409147060 UPNANFPBFHKCFS-WOJGMQOQSA-N 549.321 4.256 30 40 KIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCC(=O)Nc1ccc(F)cc1 409359005 MJXIOTVJKGJQTR-UHFFFAOYSA-N 555.360 4.302 30 40 KIEB COc1ccc2[nH]c(=O)c([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C/c3ccc4c(c3)OCCO4)C5=O)cc2c1 1081803277 PURAYRSECVKSTK-ZDZUNBPVSA-N 523.497 4.365 30 40 KIEB CN(c1ccccc1)c1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1[N+](=O)[O-] 25424616 MDBUMSVIOPTXLF-RIYZIHGNSA-N 507.568 4.280 30 40 KIEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl 101311900 KGRHFVNYCHFSQE-KONZYGLOSA-N 505.832 4.327 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cc(OCC)ccc3OCC)C2=O)cc1OCC 103842894 IDPDWPKHHDBCCY-LDADJPATSA-N 557.397 4.324 30 40 KIEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cccc1OC 111495753 VQBLRQDXAYIACJ-FCYPAOMHSA-N 548.661 4.159 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccccc3C#N)c(=O)n2[C@@H]1c1ccc(F)cc1 408801113 TVNNERWCSTVWRR-PRLWALMFSA-N 553.615 4.388 30 40 KIEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(OC)c(OCC(=O)O)cc3Br)S2)cc1 408952200 LEVWIVTXMNPOOO-GIJQJNRQSA-N 507.362 4.211 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCC)c(Br)c1 408955031 PZZWHMBOKPORIG-PWJUKLMESA-N 625.904 4.022 30 40 KIEB C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OC(C)C)=C(C)N=3)c1 409035102 PDXGFXOLSUGHCF-ASSGYOTOSA-N 518.635 4.150 30 40 KIEB COC(=O)COc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-] 1531136051 QNKSLXRBWPTVTB-MRUKODCESA-N 551.781 4.452 30 40 KIEB COc1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2ccnc2)c(OC)c1 6239584 NBYTUYUYZZZWTR-MOBKVPTQSA-N 526.387 4.175 30 40 KIEB C=CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)c1cn(C)c2ccccc12 20416413 YDRBAZKOYJPFHM-UHFFFAOYSA-N 513.620 4.036 30 40 KIEB Cc1cccc(Oc2ccc(Cl)cc2N2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 100936839 QTAMBKZTLIJZRH-ARLYTLDSSA-N 523.032 4.297 30 40 KIEB FC(F)(F)c1cc(-c2ccc(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)o2)cc(C(F)(F)F)c1 101087862 IGUODNGMYNJPSL-XAZZYMPDSA-N 571.482 4.288 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 226815630 JZYAXRZEQGCQAT-LYIKPUAMSA-N 550.102 4.077 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F 245229137 ODTIBGXNJRXUOK-XSQWVFLWSA-N 612.543 4.326 30 40 KIEB C=CCOc1cccc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 408628072 SOSXVXNXDLGLDA-UHFFFAOYSA-N 542.610 4.120 30 40 KIEB CCOc1cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)c(Br)cc1OCC(=O)O 408967291 UNDLLNSBKBXRPR-GIJQJNRQSA-N 507.362 4.211 30 40 KIEB CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c(Br)cc1OCC#N 408982319 GNNODHQVCFNUBJ-NVNXTCNLSA-N 518.751 4.378 30 40 KIEB C=CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)cc1OCC 409071110 OPLBEUYCCYXUJO-MOSHPQCFSA-N 517.003 4.460 30 40 KIEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(O[C@H](C)C(=O)O)c([N+](=O)[O-])c3)cc12 409276660 UVLGXHCAKSJGON-OAHLLOKOSA-N 528.477 4.461 30 40 KIEB COc1cc(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1ccccc1C#N 409405969 PNMIZULXQMJESG-YKTUVVHCSA-N 506.356 4.049 30 40 KIEB COc1c2c(c(Br)c3c1OCO3)CCN(C)C(C(=O)c1ccc(NC(=O)[C@H]3CCCO3)cc1)=C2 524730601 OPTUBLCWZCBFHW-LJQANCHMSA-N 529.387 4.016 30 40 KIEB biogenic COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc24)C(C(C)=O)=C(C)N=3)cc(I)c1O 8425920 KDRLRRVSTMZKRF-RTOMEVGKSA-N 626.472 4.305 30 40 KIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 16734080 WOQYKZLZGKCMBF-VWLOTQADSA-N 516.550 4.451 30 40 KIEB COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(OCc3ccccc3)cc2)cc1 32508131 OPJPOSZGWYNDGP-UEKNMVOQSA-N 522.648 4.118 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O 100683624 HQGQIFCFBUHSRG-MKWGYRPRSA-N 548.661 4.028 30 40 KIEB COc1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2-c2ccccc2)cc1 102547805 XNMZEDALMJQPQN-FYIQHRETSA-N 564.579 4.218 30 40 KIEB CCC[C@H](NC(=O)[C@H](C)NC(=O)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O 253499094 MOQBXSZFXHLQET-QZTFGZEDSA-N 558.716 4.085 30 40 KIEB biogenic COc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)ccc1OCc1ccc(Cl)cc1 408728331 ZVSXNRPNYROHKJ-RDRPBHBLSA-N 538.052 4.386 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@H]1c1ccc(OCC)cc1 409007542 OXQYSNUMBQPLET-BIWBSIMWSA-N 539.613 4.329 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1c(C)cc(I)cc1C 409366986 ZGPQONZAXZARJT-UHFFFAOYSA-N 591.475 4.355 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1nc(N)nc(O)c1[C@@H]3c1ccc(O)c(Cl)c1)C2=O 1547138754 REHUGKPNGKKNDM-QZDLKSAQSA-N 585.400 4.229 30 40 KIEB C#CCOc1cc(Br)c([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)OCC)cc1OCC 2799401 BJJZCFFDNLEARD-QFIPXVFZSA-N 515.429 4.353 30 40 KIEB N#Cc1ccc(CSc2nnc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)s2)cc1 3320192 SDYKYVSRYMNKMR-UHFFFAOYSA-N 520.061 4.392 30 40 KIEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CC(C)(C)NC3(C)C)cc1 9391497 BJNLYBMVFTUQNP-UHFFFAOYSA-N 531.700 4.309 30 40 KIEB Cc1ccc(S(=O)(=O)/N=C(/CN2CCCCC2)N2CCN(S(=O)(=O)c3ccccc3)[C@@H]2c2ccccc2)cc1 97961989 NHVIRKXVWUJBOW-PBAWISNSSA-N 566.749 4.273 30 40 KIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(Br)cc1 102620644 MZUPVNMJWQNGFO-NHFXJNLRSA-N 502.365 4.121 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1C 102862049 PTDKPVKPSBKYJN-MOBKVPTQSA-N 505.398 4.064 30 40 KIEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1C 102878189 BUCOHVFIGAAKAO-DFXXOVSGSA-N 552.668 4.335 30 40 KIEB O=C(C1=C[C@@H]2[C@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 103548035 KADHBVQSMPDVFG-DRZCSJLFSA-N 552.970 4.447 30 40 KIEB COC1C[C@]23O[C@]2(C1)[C@@H]1C=C[C@@H]3N(C(=O)OCC(Cl)(Cl)Cl)N1C(=O)OCC(Cl)(Cl)Cl 104103861 JEZJZNFHTFMDFO-DUBDDPSESA-N 545.030 4.156 30 40 KIEB COC(=O)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)n(-c3ccccc3OC)c2=O)cc1 150470633 NXTITEWZLCTTEV-GTBFVTIVSA-N 670.791 4.131 30 40 KIEB O=C(O)c1ccc(COc2ccc(/C=N\Nc3ccc([N+](=O)[O-])cn3)cc2I)cc1 408750462 NILDEFJALGWRDZ-RMORIDSASA-N 518.267 4.318 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1Br 408777574 CIWBHQCFQPVFOW-CVGPFBNFSA-N 557.441 4.265 30 40 KIEB CCOC(=O)COc1cc(Br)c([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC 408796737 PSVDDTMSTBWFAN-QFIPXVFZSA-N 542.382 4.141 30 40 KIEB COc1cc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc(I)c1OCc1ccccc1 408878162 XGTIBQCAAMYMKB-HAGYDGCBSA-N 554.384 4.266 30 40 KIEB C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccccc3C#N)c(OCC)c2)C(=O)NC1=S 408901684 HEZCUXSFEIJDEK-VCHYOVAHSA-N 526.412 4.111 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)c(Br)c1 409304476 RHAMSPWLKIOMMX-UHFFFAOYSA-N 523.181 4.220 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(N)=O)c([N+](=O)[O-])c1 409317841 RUYROTKREDTORE-NSHDSACASA-N 581.221 4.090 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1ccc(Cl)c([N+](=O)[O-])c1)C2=O 888090068 ZQKGHHFOLRHEOQ-AVOGERTNSA-N 547.347 4.399 30 40 KIEB Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 1100993 BYIAYSWWMNIPSS-GRSHGNNSSA-N 514.563 4.301 30 40 KIEB CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 9556882 NWNHIBARSQWAAV-LGGPFLRQSA-N 504.583 4.144 30 40 KIEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2C[C@H](C)C[C@@H](C)C2)c1 15979856 HXSUHHADHSACNJ-RTBURBONSA-N 505.036 4.383 30 40 KIEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20263188 QFLXTHNYMLWXCT-AREMUKBSSA-N 508.615 4.175 30 40 KIEB Cc1c(/C=C2\SC(=S)N(C3CCCC3)C2=O)c(N2CCN(Cc3ccccc3)CC2)n(C)c(=O)c1C#N 100912981 MNJMIGKUSWDHPV-JLPGSUDCSA-N 533.723 4.031 30 40 KIEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C(=O)OC)cc1 101218509 WTSGZWMPRUNVNQ-DWACAAAGSA-N 549.620 4.432 30 40 KIEB Cc1ccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1C 101318329 JJRMZFLTMJJAGP-SSBBOGBISA-N 543.711 4.041 30 40 KIEB CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)c(Br)cc1OCC(=O)O 408794616 JWMZEAHZZOQQML-NRFANRHFSA-N 528.355 4.053 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(OCc2ccccc2)c(OC)c1 408941260 CPCDANLTURGEOM-GFIFTUCJSA-N 730.556 4.399 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(C)n(-c2ccc(Br)cc2)c1C 408953548 OPOMXCXSWLXFRQ-BTVNKTNVSA-N 640.535 4.377 30 40 KIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1Oc1ccc([N+](=O)[O-])cn1 409298551 OOCXUOLMCXBWLP-UHFFFAOYSA-N 525.275 4.353 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OCC(=O)OCC)c([N+](=O)[O-])c1 409313962 DRIDZJORVBSIAS-UHFFFAOYSA-N 561.389 4.243 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)ccc1O 409335648 LCUMYJAKRKKRFC-JGTYQCAFSA-N 569.477 4.004 30 40 KIEB CN(CCC(N)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 1848351074 YJVBFWYIYXXBDN-UHFFFAOYSA-N 584.248 4.090 30 40 KIEB CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc(I)c1O 100939965 RCBQTOYVDWBECG-VCFFLEAFSA-N 524.336 4.328 30 40 KIEB CCOC(=O)[C@@H]1C(=O)C2=C(c3c(C)nn(C)c3N[C@@H]2c2ccc(N(C)C)cc2)[C@@H](C(=O)OCC)[C@@H]1c1ccccc1 100998610 YPLDYNWYPGTXBW-OEAWUUHTSA-N 556.663 4.440 30 40 KIEB C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C2=C(N=3)c3ccccc3CC2)cc1 197695036 XJMJRWBFZHLOAL-JLHDDXNDSA-N 534.637 4.348 30 40 KIEB CCNC(=S)N/N=C/c1cc(Br)c(OCCOCCOc2ccc(C)cc2)c(OCC)c1 408968994 FMELMALIYROVQF-WGOQTCKBSA-N 524.481 4.449 30 40 KIEB C#CCOc1c(Br)cc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=S)N2CC(=O)OC)cc1OC 409060718 UJLBERQFOXTUGB-WQRHYEAKSA-N 549.830 4.271 30 40 KIEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)c(Br)c3)S2)c(C)c1 409369897 HGJDMZRWQCONCA-BKUYFWCQSA-N 530.444 4.195 30 40 KIEB COc1cc([C@@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3nc(N)nc(O)c32)ccc1OCc1nccn1C 1547138365 JOYYWJMGYZJFCU-LMJMQUBXSA-N 675.098 4.191 30 40 KIEB biogenic CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1OC 5918783 MGUHNGDUWIAAIU-WTYVLRPYSA-N 550.652 4.108 30 40 KIEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1Cl 8859529 QCEAYBGGNZXLMO-QFIPXVFZSA-N 505.398 4.303 30 40 KIEB C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 34890800 WTBBARVYCQUXNT-IBGZPJMESA-N 500.650 4.096 30 40 KIEB CCOc1cc(Br)c(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC 101311234 KMJSVRVZBUFHAU-AZIFDFPHSA-N 571.490 4.230 30 40 KIEB N#Cc1ccccc1NC(=O)[C@H]1SC(NCCN2CCOCC2)=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)C1=N 102931774 STOCXTIXHNGDAS-QFIPXVFZSA-N 593.031 4.076 30 40 KIEB C[C@@H](OC(C)(C)C)[C@@H](NC(=O)OC(C)(C)c1ccc(-c2ccccc2)cc1)C(=O)ON1C(=O)CCC1=O 256002234 SSETYDOAFGWCOY-HOYKHHGWSA-N 510.587 4.494 30 40 KIEB C#CCOc1c(OC)cc(Br)cc1[C@@H]([C@@H]1C(=O)CC(C)(C)C[C@@H]1O)[C@@H]1C(=O)CC(C)(C)C[C@H]1O 408811220 MLOCFBCQYNHOPH-IHDINZNASA-N 535.475 4.286 30 40 KIEB C#CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)cc1OCC 408900369 SEIBBZXHFNUYAX-YBEGLDIGSA-N 517.763 4.488 30 40 KIEB COC(=O)C1=C(C)N=c2s/c(=C\c3c(OCC#N)ccc4ccccc34)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC 408951743 UYHNUNCTEPAZAU-LMSRTUJASA-N 560.031 4.126 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cn(Cc2ccccc2)c2ccccc12 408959088 YGNBUEHXLQTZFX-FSAVQQAMSA-N 597.672 4.210 30 40 KIEB COC(=O)COc1ccc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1I 408963306 YZIMMCYRXFSPAR-LICLKQGHSA-N 508.337 4.043 30 40 KIEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(Br)ccc2OCC(=O)O)C1=O 409003596 TUSBTDDKOBORHM-BOPFTXTBSA-N 504.358 4.456 30 40 KIEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC 409033131 DTYDTQRLPCVWML-ABBNRAPFSA-N 548.661 4.159 30 40 KIEB CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2cn(CC(=O)NCCOC)c3ccccc23)C1=O 409147341 VWQAUAFJFVBPNA-HAHDFKILSA-N 519.623 4.256 30 40 KIEB CCOC(=O)[C@@H](C)Oc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 409280039 IIRNHNBBOHLBIB-CQSZACIVSA-N 531.363 4.403 30 40 KIEB O=C(COc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-])N1CCOCC1 409295476 FKDRVJKTQAZIPA-UHFFFAOYSA-N 598.454 4.235 30 40 KIEB CCCCCCCCCCCC(=O)O[C@]12C[C@H](C)[C@@]34C=C(C)[C@H](O)[C@]3(O)[C@H](O)C(CO)=C[C@@H](C4=O)[C@H]1C2(C)C 504623833 FEZDDYPHEHMXLF-QVLYNJTBSA-N 546.745 4.402 30 40 KIEB biogenic C=CCc1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(N)=O 1531303033 BMSWBBQUOYEUQT-JBCPZZPVSA-N 527.419 4.156 30 40 KIEB COc1cc([C@H](CC(=O)NCCCN(C)C)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O 1547139205 LUPLVYITCKZAEQ-YSZKKOMBSA-N 617.095 4.048 30 40 KIEB biogenic CCOC(=O)[C@@](NC(=O)c1ccccc1F)(Nc1nc2ccccc2nc1C(F)(F)F)C(F)(F)F 5225867 MXLIPTHRSOTWRZ-IBGZPJMESA-N 504.362 4.451 30 40 KIEB biogenic CCc1ccc(S(=O)(=O)/N=C2/S[C@@H](CC(=O)Nc3cccc(OC)c3)C(=O)N2c2ccccc2)cc1 8834253 FVYZBOPGDRLZHB-GYRUEZOASA-N 523.636 4.480 30 40 KIEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccc(Cl)c1 8836972 VKESJJMYOMJTLY-HFEWCJDKSA-N 502.011 4.225 30 40 KIEB COCCN1C(=O)/C(=C\c2cc(Br)ccc2OCC(=O)OC)S/C1=N\c1ccccc1 9311561 IRZPRIHJYDLHAL-XFKFKZEQSA-N 505.390 4.251 30 40 KIEB C=CCN1C(=O)/C(=C/c2cccc(I)c2F)S/C1=N/S(=O)(=O)c1ccc(F)cc1 100973662 ZCNDHTTWRLLIKE-RFTHPBJJSA-N 546.358 4.417 30 40 KIEB C#CCOc1c(Br)cc(/C=N\n2cnnc2N/N=C/c2cc(Br)c(OCC#C)c(OC)c2)cc1OC 101122373 PCYSWCAOKWYDPR-UWFIGSMHSA-N 616.270 4.173 30 40 KIEB CCOc1cc(Br)c(N2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC 101311140 OEWNNBYSZARVCT-HGMSKCIOSA-N 553.500 4.091 30 40 KIEB Cc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c(C)n1-c1ccccc1I 408590663 QDRPBMIVNFBXGT-DVERMLRFSA-N 511.363 4.086 30 40 KIEB Oc1c(I)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1I 408930950 FGZOEMIWDADANV-RGVLZGJSSA-N 534.135 4.189 30 40 KIEB CCOC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(Cl)c(C(=O)O)c3)NC2=O)cc1OCC 408986487 COQQWUJNPFCXGN-GRSHGNNSSA-N 504.948 4.270 30 40 KIEB CCOC(=O)[C@H](C)Oc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC 409298095 NFQPSWKWLPOGET-LBPRGKRZSA-N 522.783 4.342 30 40 KIEB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)ccc1OCC#N 409338339 ICGDKLLCEZXHSK-WQRHYEAKSA-N 502.346 4.035 30 40 KIEB CC(C)(C)OC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1N=NC2=CC=CC(=O)[C@H]21 644163839 GVIHTTUDGOKSAO-ZCYQVOJMSA-N 516.554 4.241 30 40 KIEB C[C@H](Oc1ccc([N+](=O)[O-])cc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O)C(=O)O 1531142735 WEFFDYIONNSQOI-RQSOKRQSSA-N 517.336 4.099 30 40 KIEB COc1c(N2CCN(/C(S)=N\c3ccc(F)cc3)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 8672665 XXWVTKABRGAPIY-AWEZNQCLSA-N 528.581 4.449 30 40 KIEB COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 12658544 QTBJVSGYVIWCOB-MFJVMNHASA-N 538.689 4.151 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(Br)c(OC)c(OCC)c1 102556967 JIEFQQPPIBLUAL-ZQBYOIRZSA-N 536.419 4.033 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc1OCC 408816315 TYCBOFYZDLBLIC-XNTDXEJSSA-N 517.763 4.488 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 408855193 AGKCICLINSUFKK-PYCBVSLESA-N 578.694 4.315 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(OCc2cccc(Cl)c2)c(OC)c1 408949693 LSPUSZPGNLXNOE-LYPDWIDASA-N 639.105 4.448 30 40 KIEB COC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409277118 ZGAOFMIBWQBSBN-CQSZACIVSA-N 532.391 4.122 30 40 KIEB CCCCC[C@H](O)/C=C/[C@H]1CC/C(=N\O)[C@@H]1CCCCCCC(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-] 59409249 JRHOQLWXJMCTOG-WDLQODDOSA-N 517.576 4.009 30 40 KIEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1cc(OC)c(OC)c(OC)c1 102864405 KJVMFHFKLRMWBV-SBXHHDGASA-N 513.587 4.124 30 40 KIEB CCOC(=O)[C@H](NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)[C@@H](O)c1ccccc1 118918684 SRHRAKCMPZLJBZ-ZOEVFDGUSA-N 594.749 4.423 30 40 KIEB COc1cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc(Cl)c1OCc1ccccc1C#N 408569366 VZDMHPYNELBCAT-DNKZPPIMSA-N 518.957 4.321 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C#N)cc4)cc3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409047341 MHXQFMUMCYJSAY-PNUVFATHSA-N 667.740 4.199 30 40 KIEB C=CCOc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OCC 409105469 KIMBIIAKFKMPHG-XDHOZWIPSA-N 514.376 4.252 30 40 KIEB COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(=O)O 1531208212 ZWFZTLFRFAAMFZ-MRUKODCESA-N 614.234 4.415 30 40 KIEB CCOc1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(N)=O 1531296533 BYBFKVSTPMGEDM-OZHCYYCFSA-N 627.277 4.422 30 40 KIEB CCN(CC)CCOC(=O)c1ccc(NC(=O)OCC#CCOC(=O)Nc2ccc(C(=O)OCCN(CC)CC)cc2)cc1 4538586 DUCIREJTJVTVJM-UHFFFAOYSA-N 610.708 4.484 30 40 KIEB C=C(c1nc2ccc(Cl)cc2[nH]c1=O)[C@H](O)c1ccc([C@H](O)C(=O)c2nc3ccc(Cl)cc3[nH]c2=O)cc1 8653588 BQTSHKGFVYSUCO-ZEQRLZLVSA-N 549.370 4.130 30 40 KIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C(=O)OC)cc1 20330831 NLEGUPOJNQJZRX-CJAUYULYSA-N 506.599 4.107 30 40 KIEB C/C(=N\NS(=O)(=O)c1ccc(C)cc1)[C@H](CN(C)C)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 73372314 VMIFWOARIZSLAH-KEDLTHECSA-N 533.650 4.471 30 40 KIEB CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCc1ccccc1 97970103 ZMJCIFMHWMEALU-WJOKGBTCSA-N 600.668 4.346 30 40 KIEB COCCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N\c1ccccc1C(C)C 102962048 STQWTTUWPUEBAR-MONKAWABSA-N 500.577 4.334 30 40 KIEB CO[C@H]1[C@@H](OC(C)=O)[C@H](C)O[C@@H](O[C@@H]2CC[C@@]3(C=O)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](c5ccc(=O)oc5)CC[C@@]43O)C2)[C@H]1OC(C)=O 118919127 XTEZZAJMGDURLB-CJTBRCMSSA-N 644.758 4.068 30 40 KIEB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)C1=O 409064553 HKFQMKXNIAXYGI-UZPSYVQNSA-N 501.358 4.498 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 409072219 MPPWGQYMVKODOL-OEAKJJBVSA-N 529.505 4.283 30 40 KIEB CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)O 409326677 NAYPKJYQOYPVKN-ZDUSSCGKSA-N 547.362 4.325 30 40 KIEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCc1cccc([N+](=O)[O-])c1 409347952 NWRVEELQQAWQBR-UHFFFAOYSA-N 525.315 4.243 30 40 KIEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCc1ccc(C(=O)O)cc1 409352864 FGYNTBCTSNJNCX-UHFFFAOYSA-N 524.327 4.033 30 40 KIEB COCCn1c(C)cc(/C=c2\sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc24)C(C(C)=O)=C(C)N=3)c1C 2174851 SRPPXNIGKNZPDP-NKYAOSOXSA-N 529.662 4.051 30 40 KIEB COC(=O)[C@@H](/C(=N/N)C(=O)Nc1cc(Cl)c(Cl)cc1Cl)c1nc2ccc(Cl)cc2nc1O 5724021 HBHZLDRKDHJHNJ-REWQWWLZSA-N 517.156 4.159 30 40 KIEB C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 13678431 MJWDBCAJBBQAMN-QGZVFWFLSA-N 510.443 4.090 30 40 KIEB CCOc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2ccc(OC)c(OC)c2)C(=O)N1C[C@@H]1CCCO1 15913054 DDVJSNJPHNTAAP-CWHVSTADSA-N 513.616 4.242 30 40 KIEB C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 39546190 UPXWDKLFKOWXBH-RUZDIDTESA-N 518.687 4.032 30 40 KIEB O=[N+]([O-])c1ccc(N2CCCCC2)c(/C=N/c2ccc(N3CCOCC3)c(S(=O)(=O)N3CCCCC3)c2)c1 100475846 YOYYRPWXBPJRLL-SGWCAAJKSA-N 541.674 4.347 30 40 KIEB O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1)C1CC1 101299619 QFYLPNWKFGJNPN-DKMLNRGDSA-N 509.697 4.157 30 40 KIEB CCc1ccc(/N=C2\NC(=O)/C(=C/c3cc(I)c(OCC(=O)O)c(OC)c3)S2)cc1 101646769 RHTUZDKECUEUNQ-YVLHZVERSA-N 538.363 4.217 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@H]2c2cc(OC)ccc2OC)nc1C 102512009 WTIVPXWCJKOUEA-JBCNATCCSA-N 538.578 4.199 30 40 KIEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(CC)CC)cc1OC 102889718 HDBFQIBEROPRBQ-CZNAVJSXSA-N 524.614 4.019 30 40 KIEB C=CCOc1c(Br)cc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC 408564687 DOUXGLQCMPANHI-WKKBNRPRSA-N 514.376 4.077 30 40 KIEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(OCC)c1OCc1ccc(Br)cc1 408596831 SLEOGCQQNNYBMZ-YBFXNURJSA-N 515.360 4.133 30 40 KIEB C#CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(O)c(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc(Br)cc1OC 408817547 NMIRLFDYANYGFG-FUFNRSNVSA-N 660.546 4.371 30 40 KIEB C#CCOc1ccc2ccccc2c1/C=c1\sc2n(c1=O)[C@@H](c1ccc(C)cc1)C(C(=O)OCC)=C(C)N=2 408826967 JXUDSUXRPVFLTH-OXWVMCNISA-N 522.626 4.272 30 40 KIEB C#CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1I 408836177 ZPGNMSABOCJBHJ-YJADQXIJSA-N 677.358 4.486 30 40 KIEB CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409281504 DSBNUCBHOBLIQC-CQSZACIVSA-N 531.363 4.403 30 40 KIEB C=CCc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(OCC)c1OCC(=O)Nc1cccc(F)c1 409405019 FVGYZEWFWXOAQW-IWIPYMOSSA-N 515.541 4.432 30 40 KIEB COc1ccc(/C(C)=N/N=C2\NC(=O)C[C@H](C(=O)Nc3ccc(Cl)cc3)S2)cc1Br 9216591 IFGZBNKACBBNAN-LHSRNITLSA-N 509.813 4.452 30 40 KIEB C/C(=N\NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(C2CCCCC2)cc1 12618799 LPWKCIJECVNVMH-ZXVVBBHZSA-N 500.690 4.466 30 40 KIEB COc1cccc([C@H]2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2CCN2CCOCC2)c1 16807365 LVFDPTZSNNOSIV-QHCPKHFHSA-N 519.623 4.038 30 40 KIEB CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 18054865 ORRBHGSMLNFUTB-JOCHJYFZSA-N 509.404 4.380 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 101311540 JVVJQPNFZFQHEU-SLUDSCIMSA-N 583.654 4.443 30 40 KIEB Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)cc1 102894209 INOLNEXBSXLWHL-DFXXOVSGSA-N 527.621 4.113 30 40 KIEB C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1cc(Br)ccc1O 408599716 JNKNEUMOCHFMFI-UHFFFAOYSA-N 514.449 4.040 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCC#N)c(I)c3)c(=O)n2[C@@H]1c1ccc(C)cc1 408830437 PMWKJYMJVIYLPU-WVWKGNOCSA-N 678.346 4.376 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC#N)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1OC(C)C 408940203 OGIBXECBOKKPRV-YMSBRDKKSA-N 641.500 4.159 30 40 KIEB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1Oc1ccc([N+](=O)[O-])cn1 409402937 XTIZHSYAUYEZRC-NDENLUEZSA-N 548.508 4.382 30 40 KIEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)c1C 8837537 ZOTHODUNEWOSEJ-AREMUKBSSA-N 537.657 4.232 30 40 KIEB C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1OC(C)C)C(C(=O)OCC)=C(C)N=2 16682377 SPXYPKRKJHMYTN-FCYPAOMHSA-N 518.635 4.150 30 40 KIEB CCc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102887604 SINWOAHAWWTCGX-ONQGDUAMSA-N 506.643 4.428 30 40 KIEB CCN(CC)S(=O)(=O)c1cccc(N2Cc3ccccc3/C2=N\C(=O)c2ccc3c(c2)OCCO3)c1 102928360 JQUDEAYEQSOIHF-BYCLXTJYSA-N 505.596 4.096 30 40 KIEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)OCC)=C(C)N=3)cc1Br 105516256 KZLKTPGHRGGUJV-WLGHQHAYSA-N 569.477 4.134 30 40 KIEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 118918518 BRMYGJSSEIVGQU-FJJVZMTFSA-N 532.681 4.498 30 40 KIEB CCOc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc(I)c1OCC(N)=O 408533387 YJEDUVCNZWZDEU-SXGWCWSVSA-N 557.797 4.099 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(I)c(OCC(=O)O)c(OCC)c1 408839924 BKVRECIEZPYUCZ-NRFANRHFSA-N 589.382 4.285 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(OCC(N)=O)c(I)c1 1531302983 AHVNQYREDZBOQE-YCPBAFNGSA-N 695.093 4.067 30 40 KIEB O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1 32508168 DNEHUJGXFVQKCA-AHFSYRQFSA-N 506.649 4.500 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 33711005 GKQSAWFTPAZLDS-AWEZNQCLSA-N 503.987 4.487 30 40 KIEB COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc(Br)c1O 97969618 INAPBVVANKDCBK-NPMXOYFQSA-N 568.424 4.352 30 40 KIEB CN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc(CN3C(=O)c4ccccc4S3(=O)=O)cc2)c2ccccc2S1(=O)=O 98000384 APGACYCRNGWNII-UHFFFAOYSA-N 614.657 4.074 30 40 KIEB C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(C=O)[C@H]5[C@H](O)C[C@]43C)[C@@H]2[C@]1(C)O 169748424 NBJMEEGTJUXGLI-KZGXVYTASA-N 502.692 4.354 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OCC#N)c(=O)n2[C@H]1c1ccccc1OC(C)C 408941829 QOPSFRGYQXALEL-XXMKCSCWSA-N 596.503 4.250 30 40 KIEB C=CCOc1c(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc(Br)cc1OC 409041852 KAZXIXVEIGEJKT-FOOGSPQISA-N 701.592 4.085 30 40 KIEB C#CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)cc1OC 409083197 VAMYXKNWPVLXBD-JGTYQCAFSA-N 723.383 4.195 30 40 KIEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc1OC 409148610 ZTLXKVXZZGMQHY-WOJGMQOQSA-N 606.413 4.324 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)OCC 409320966 GBCZBGGDMMRULW-UHFFFAOYSA-N 551.781 4.497 30 40 KIEB CC[C@H](C)Oc1c(I)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I 409401204 APVVPSUWGHUOHE-KMNSEVKQSA-N 590.199 4.214 30 40 KIEB C=C(C)COc1cccc([C@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)c1 604405566 QRQKUGASARYKMO-MWWFPHHBSA-N 634.085 4.144 30 40 KIEB biogenic CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1O[C@@H](C)C(=O)OCC 1531342989 YEHINNUZIJLGCX-IXORVSQSSA-N 516.392 4.333 30 40 KIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 9069549 HHOXDYQJZOULJN-VWLOTQADSA-N 503.555 4.134 30 40 KIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 9302131 JZYFGEBHPSMOOP-DEOSSOPVSA-N 512.603 4.031 30 40 KIEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Br)cc1)c1ccc(Cl)cc1 20057926 NJZGCCWXLNTPCM-OAQYLSRUSA-N 519.823 4.403 30 40 KIEB CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C#N)c(=S)n([C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c1C 82178321 XPNWJRUOPHZWHJ-HLNBIENKSA-N 663.101 4.150 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@@H]2c2ccc(O)c(OC)c2)nc1C 97956857 NSMXJCXTUSGZAJ-FQEVSTJZSA-N 524.551 4.052 30 40 KIEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C 102879060 JLTSMUIEEKKRMN-CZNAVJSXSA-N 537.613 4.226 30 40 KIEB C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1OCC 103859365 CNUYWWAFARGIJJ-MHWRWJLKSA-N 595.187 4.131 30 40 KIEB C=CCOc1c(I)cc(C=C2C(=O)OC3(CCCC3)OC2=O)cc1I 104660581 RETQLGXLFKJCFP-UHFFFAOYSA-N 566.129 4.214 30 40 KIEB O=C(O)COc1ccc(/C=C2/SC(=Nc3ccc(I)cc3)NC2=O)cc1Br 408748589 FQEFYRBVDZRJNX-OVCLIPMQSA-N 559.179 4.409 30 40 KIEB CCOC(=O)COc1c(Cl)cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OCC 408787561 BVTVZGMKQBRBLP-JOCHJYFZSA-N 511.958 4.422 30 40 KIEB COC(=O)C1=C(C)N(c2cc(C)cc(C)c2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccccc3)o2)C1=O 408825696 FABUNGUCSJCCSG-BUVRLJJBSA-N 513.550 4.029 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1 408959297 ZCJPVILSCKISTD-QLXICDNBSA-N 602.566 4.486 30 40 KIEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(I)c(O)c(OC)c2)C1=O 409053130 LARXHIFMSFDKSC-BOPFTXTBSA-N 565.385 4.175 30 40 KIEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1 409177745 CLRAOVRXAVGNJL-UHFFFAOYSA-N 575.428 4.041 30 40 KIEB COC(=O)[C@@H](C)Oc1ccc(Br)cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O 409282587 PDRMJFBXHHKWCQ-LLVKDONJSA-N 523.181 4.052 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)N2CCOCC2)c(OCC)c1 409304449 QTAUISMVHDDMQM-UHFFFAOYSA-N 636.341 4.393 30 40 KIEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCc1cccc(F)c1 409364097 LGTNPMSAFRNBAD-UHFFFAOYSA-N 545.308 4.316 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(N)=O)c(Br)c1 1531231876 ZGJLWFTUNIDFPP-YCPBAFNGSA-N 601.093 4.383 30 40 KIEB Cn1ccnc1Sc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1[N+](=O)[O-] 150451761 OVSREIUNRPPZJH-NDZAJKAJSA-N 636.716 4.340 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2cccc([N+](=O)[O-])c2)c(I)c1 408957913 UNVMCQMHAHMVEI-FWRNFQNTSA-N 745.527 4.299 30 40 KIEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(OCC(=O)O)c(Cl)c2)C1=O 409052785 AKZJUHYHKPDSTJ-YVLHZVERSA-N 522.362 4.318 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(N)=O)c(OC)c1 1531336810 AFKLFLGPUFDUEZ-FVXKHRDXSA-N 566.250 4.190 30 40 KIEB CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCCCC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O 85907267 AFAZEQKSVKDGFX-FXLBWVNPSA-N 778.896 4.444 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 100301816 DBLWBCVBSZTWIW-XWFGCSTPSA-N 552.381 4.332 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 101317453 JZYAXRZEQGCQAT-FYTHJPPQSA-N 550.102 4.077 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C 102858189 ZKPFEESLSCHYPL-CJJGVWJISA-N 506.643 4.445 30 40 KIEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccc(I)cc2)c2ccccc12 104361000 QDJUNPLPALWWIJ-KRHSPBAQSA-N 521.358 4.435 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nnc1-c1cc(Br)ccc1O 408541628 CNIZBDXJNSIBEW-UHFFFAOYSA-N 502.394 4.288 30 40 KIEB CN1C(=O)/C(=C/c2ccc(OCC#N)c(I)c2)S/C1=N/c1ccc(C(=O)O)cc1 408793673 FWTGWAXGGTUKLX-RVIYGNEXSA-N 519.320 4.126 30 40 KIEB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(I)c2)C1=O 409095335 HEMRVIRQNGZLOM-BUESGFEBSA-N 548.358 4.340 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC#N)c([N+](=O)[O-])c1 1531318798 ZYRKLZWOPNOPPV-BHGWPJFGSA-N 504.728 4.458 30 40 KIEB COc1cc2c(c(OC)c1)C(=O)C1=C(O)[C@@H]3C(=O)C(C(=O)NC(C)(C)C)=C(O)[C@H](NC(=S)c4ccccc4)[C@@H]3C[C@@H]1C2 4879595 ISBWSZWZHFDWSY-BMKACVANSA-N 590.698 4.150 30 40 KIEB C=C[C@](C)(CO)c1c(O)cc2c(c1O)C(=O)C1=C(C2=O)[C@@H]2C[C@H](C)[C@@H](OC(=O)C(C)C)C[C@H]2C(C)(C)O1 100302250 NPKRLSYRZGLPCT-VYFUGYLZSA-N 512.599 4.206 30 40 KIEB in-vitro CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1C 102512135 XIDLESWSECSTDQ-NPJIAGGLSA-N 526.630 4.183 30 40 KIEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)c(OCC)c2)cc1C 102928408 XGAXFLJPXPYLNP-DFXXOVSGSA-N 552.668 4.422 30 40 KIEB Cc1cc(Br)c(N=c2nc(N/N=C\c3ccccc3)[nH]c(N3CCOCC3)n2)cc1Cl 408720006 VLCLMYNGQHSAOG-CFRMEGHHSA-N 502.804 4.044 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccc(C#N)cc3)c(=O)n2[C@H]1c1cccs1 408770190 ULFJTJKROSRMJY-RISWYLRJSA-N 541.654 4.310 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2cccc(C)c2)cc1 408942525 DTPADCSUZVENEK-JDLHPZNBSA-N 588.661 4.095 30 40 KIEB COCCN1C(=O)/C(=C/c2ccc(O)c(I)c2)SC1=Nc1ccc(OC)cc1 408964437 RNWBHVCQPNUDPY-OUCYFQBSSA-N 510.353 4.256 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1cccc(Cl)c1Cl 408983436 BRCCKSZCJHTINS-JPFXZVHCSA-N 558.443 4.016 30 40 KIEB CCOC(=O)COc1c(I)cc(/C=C2\SC(NC(=O)c3ccc(C)cc3)=C(C(=O)OCC)C2=O)cc1OC 409007327 PJFUPKLPGHPTAC-MOSHPQCFSA-N 651.475 4.412 30 40 KIEB C=CCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)OCC)c(I)c2)C1=O 409076188 ZEYXAVCZAJAXIR-MDWZMJQESA-N 599.184 4.060 30 40 KIEB N#Cc1ccccc1COc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1Br 409369117 CUPLHXOPXOZVCA-OHJUYWFPSA-N 502.368 4.287 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1ccc(Cl)cc1)C2=O 524729252 LJOSVIFNKIEJPM-KPMDBSTASA-N 502.350 4.491 30 40 KIEB biogenic C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 1896613 OLHMFHCNJKDYHB-LMSRTUJASA-N 518.635 4.105 30 40 KIEB C/C(=N/NS(=O)(=O)c1ccc(C)cc1)[C@@H](CN(C)C)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 5824383 VMIFWOARIZSLAH-CDJBHQMLSA-N 533.650 4.471 30 40 KIEB COc1ccc(NC(=O)COc2ccc(/C=C/C(=O)c3ccc(N4CCOCC4)cc3)cc2OC)cc1 12542062 ODBUOZRUORWRIJ-QLKAYGNNSA-N 502.567 4.454 30 40 KIEB COc1ccc(CC(=O)N2N=C(c3ccccc3)C[C@]2(O)C(F)(F)C(F)(F)C(F)(F)F)cc1OC 31812380 HVOFPXXRZLQOFW-IBGZPJMESA-N 508.390 4.404 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc2c(c1)OCO2 100732721 GBIYOAREWLVPIF-VANUSSGQSA-N 533.577 4.138 30 40 KIEB CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 101299837 DHBNXRYDIGNJQF-AMCGRDLQSA-N 598.791 4.272 30 40 KIEB COc1cc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc(Br)c1O 102526570 VZXIUJKBEFYTGL-SELCWUDQSA-N 503.280 4.225 30 40 KIEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)c(C)c1 102693685 MSLDIYNHHICRLV-CZNAVJSXSA-N 510.606 4.457 30 40 KIEB C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)ccc1Cl 103020237 LJELYWXNVDTKRQ-UHFFFAOYSA-N 582.075 4.372 30 40 KIEB COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H](c2ccc([N+](=O)[O-])cc2)C(C#N)(C#N)[C@H]1c1ccc(SC)cc1 106343704 CJDMIOOJPBVSTO-GIVPXCGWSA-N 507.524 4.006 30 40 KIEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 118918828 VLQKMOAVVQSJIR-FUEHYOJXSA-N 597.797 4.442 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(C)n(-c2ccc(I)cc2)c1C 408948540 KQVCUJZYBOZJHC-BTVNKTNVSA-N 687.535 4.219 30 40 KIEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Cl)cc([N+](=O)[O-])c3OCC(=O)N3CCOCC3)cc12 409277957 CCTRXWUVJHKBRO-UHFFFAOYSA-N 618.002 4.500 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@H](C)C(=O)OC)c([N+](=O)[O-])c1 409284543 RNZNOQUZIWLLEB-LLVKDONJSA-N 537.754 4.106 30 40 KIEB O=S(=O)(/N=C(\c1ccccc1)N1CCN(/C(=N/S(=O)(=O)c2cccs2)c2ccccc2)CC1)c1cccs1 6132380 CAOKEEGDLGKKGQ-NBHCHVEOSA-N 584.770 4.398 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)c(OC)c1 8415989 NTFDJMXMKXUOAJ-ZFWHIUCFSA-N 549.620 4.426 30 40 KIEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3cccc(Cl)c3)oc12 8834990 UURZBASXTXQHLN-HSZRJFAPSA-N 510.974 4.395 30 40 KIEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1Cl 9328214 BHUUVKDNJOWCGP-NRFANRHFSA-N 514.918 4.454 30 40 KIEB COc1cc(OC)c(OC)cc1/C=N/Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1[N+](=O)[O-] 12529329 KAMTUOBBDYXMFG-AFUMVMLFSA-N 514.560 4.484 30 40 KIEB COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1Br 13807131 VCVCBLFBVKPWFA-VABKMULXSA-N 504.340 4.380 30 40 KIEB Cc1cc(C)nc(N/C(=N/S(=O)(=O)c2ccc(Br)cc2)N2CCCc3ccccc32)n1 20636364 RSNUYVKOSHCFME-UHFFFAOYSA-N 500.422 4.466 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1OC 94988286 AHCYJHMNEBNVJX-HFJWLAOPSA-N 517.582 4.282 30 40 KIEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 97955081 RWKIBHYLCHQTSW-YEJXKQKISA-N 548.573 4.131 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O 100661931 KYVBPOCHLLUYJX-WLGHQHAYSA-N 539.053 4.285 30 40 KIEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Oc3ccccc3)cc2)cc1OC 101305096 HKHWSWAUEVQPJV-JUHMFTLGSA-N 538.647 4.340 30 40 KIEB Cc1nn(-c2ccccc2)c(C)c1/C=N/Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1[N+](=O)[O-] 102982453 QZWDRHVWGSRZHI-CVKSISIWSA-N 534.554 4.342 30 40 KIEB C=CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 408804650 ZGHLMAZQBQAQDI-CVGPFBNFSA-N 543.016 4.164 30 40 KIEB C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)cc1[N+](=O)[O-] 408828773 VZAOLDMWCRVBQE-WLJFKGHSSA-N 616.877 4.134 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCC#N)c(I)c3)c(=O)n2[C@@H]1c1ccc(C)cc1 408835505 XIPXEPCIBBUPFN-WVWKGNOCSA-N 725.346 4.218 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(N(CC)CC)cc4OC)c(=O)n32)cc1 408852656 HNMGCZCKEMMXMC-FHMSYZJOSA-N 561.704 4.218 30 40 KIEB C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccc(I)cc3)c(OC)c2)C(=O)NC1=S 408902539 JJMAOOAXBHZULA-CXUHLZMHSA-N 660.271 4.296 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Cl)ccc1OCc1ccccc1 408957214 SKUXZAAPNWPEER-MEKONTDUSA-N 609.079 4.440 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@H]1c1ccc(C)cc1 409005635 FVFPWZAXNRYUDA-RISWYLRJSA-N 509.587 4.238 30 40 KIEB C=CCOc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC(=O)OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2 409042613 YSCQPBOUEUYZLM-DFXMODJXSA-N 642.730 4.467 30 40 KIEB C#CCOc1c(OCC)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)c1Br 409398060 BPFNCHWAOXQSMU-ZROIWOOFSA-N 582.201 4.095 30 40 KIEB COc1cc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O 19830791 DUPLURQYJYTWEE-QVKFZJNVSA-N 520.420 4.490 30 40 KIEB biogenic COC(=O)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)n(-c3ccc(F)cc3)c2=O)cc1 97981760 XBPFYLBSASWQBE-OWDQCQQASA-N 658.755 4.262 30 40 KIEB Cc1ccc(S(=O)(=O)N/N=C2\C[C@@](C)(O)[C@@H](C(=O)OC(C)(C)C)[C@H](c3ccccc3)[C@@H]2C(=O)OC(C)(C)C)cc1 100236640 YDQFEAJMPQODHM-LWZHHKJOSA-N 572.724 4.484 30 40 KIEB O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@@H]1C=Nc1ccc(Cl)cc1Cl 408533033 JCEGTLJFBDNTEG-GFCCVEGCSA-N 502.095 4.200 30 40 KIEB CCOc1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)c(Br)cc1OCC(=O)OC 408930619 ZMQFFIQXBAOXKP-LUAXBZEPSA-N 590.496 4.470 30 40 KIEB COC(=O)[C@@H](C)Oc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 409277240 BFSOFZOELALOSE-CYBMUJFWSA-N 517.336 4.013 30 40 KIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)Nc1ccccc1 409285736 WXGBTWZVRRSHTP-UHFFFAOYSA-N 536.342 4.275 30 40 KIEB COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C(F)(F)F)ccc2Cl)cc1 101310991 YWSRGIDNWZCIIW-JUPIIPBASA-N 518.966 4.212 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)nc1C 102862962 LIVDWHAZTTYZNL-YDJIHCHBSA-N 508.552 4.272 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1I 408779925 NRIUSOOXWMVBGX-CXUHLZMHSA-N 579.188 4.349 30 40 KIEB C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3cccc(C)c3)c(OC)c2)C(=O)NC1=S 408902885 MYJZCKRNVCLHAL-LICLKQGHSA-N 501.402 4.158 30 40 KIEB C=CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OC)cc1OC)C(C(=O)OCC)=C(C)N=2 408919973 FWTOGOGNQQBPRT-PNZYDNNZSA-N 599.503 4.143 30 40 KIEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccc(Cl)cc1 409177210 DMXOHXYDTGNAFV-UHFFFAOYSA-N 528.030 4.489 30 40 KIEB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(I)c(OCc3ccccc3C#N)c(OC)c2)C1=O 409244999 LYRJQQHJWUHGEE-WSDLNYQXSA-N 638.418 4.290 30 40 KIEB C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1F 409345646 MOKQCXYMIJOMHH-UHFFFAOYSA-N 504.385 4.027 30 40 KIEB O=C(COc1ccc(Br)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccc(Cl)cc1 409409830 XOVLAHPMVBWSPX-GKHNXXNSSA-N 528.790 4.261 30 40 KIEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc(Cl)ccc1OCC(=O)N1CCOCC1 1531101629 MVTMNEAQHUNKKZ-MUXKCCDJSA-N 561.864 4.230 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@H](C)C(=O)O)c([N+](=O)[O-])c1 1531268463 DOVHRYUJQSOHPV-CJCQAYSXSA-N 547.362 4.153 30 40 KIEB COC(=O)c1ccc(COc2ccc(/C=N/NS(=O)(=O)c3ccc(Br)cc3)cc2OC)cc1 3288560 ZYUCLILEGXWEJU-AFUMVMLFSA-N 533.400 4.136 30 40 KIEB COCCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nc2sc3c(c2c1=O)CCC3 6905239 ILCXZCMUUMLNRH-UHFFFAOYSA-N 500.671 4.136 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Br)c(OC(C)=O)c(OCC)c4)c(=O)n32)cc1 8445289 JZYMDHBNOQVNJB-SJJVXOANSA-N 641.540 4.450 30 40 KIEB COc1cc(CN2C(=O)[C@@](NC(=O)c3ccco3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc(OC)c1 8687211 GKSDIBZBRPYKHX-XMMPIXPASA-N 506.477 4.013 30 40 KIEB CN1/C(=C\C(=O)COC(=O)CCNS(=O)(=O)c2c(Cl)cccc2Cl)C(C)(C)c2ccccc21 18045429 MTLQGBQWJVRNLK-MOSHPQCFSA-N 511.427 4.086 30 40 KIEB COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)ccc3C2=O)c(OC)c1OC 70700754 HNGNQFQJPOBLJE-WTQOLCSMSA-N 572.570 4.001 30 40 KIEB biogenic COCCN1C(=O)/C(=C\c2cc(I)c(OCC(=O)O)c(OC)c2)S/C1=N\c1ccccc1 97960151 XNBDDERWYHUCGP-PUCVJYRNSA-N 568.389 4.014 30 40 KIEB O=C(C[C@H]1S/C(=N\c2ccccc2F)N(CCCN2CCOCC2)C1=O)Nc1ccccc1Br 97981947 AXYZSCXQQMCFKY-OKPNVDCHSA-N 549.466 4.271 30 40 KIEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1OC 100250839 MVHJVOAHOTZEGM-GTWFGUSFSA-N 581.090 4.260 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1cc(OC)ccc1OC 100673802 NQVLKEBNWDEYMA-ZFWHIUCFSA-N 549.620 4.426 30 40 KIEB CCOC(=O)[C@@](O)(c1ccc(NC(=O)N[C@@](Oc2ccc(F)cc2)(C(=O)OCC)C(F)(F)F)cc1)C(F)(F)F 103539919 YHXSURLGOBSUON-LEWJYISDSA-N 570.414 4.161 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 408727127 PZOYPWWUYLSXBN-ZMTYCLHQSA-N 625.703 4.275 30 40 KIEB O=C(COc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl)Nc1ccccc1F 409406010 PQEMIYGMBNGSEE-MFRYECHYSA-N 502.329 4.291 30 40 KIEB C=CCc1cc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)OC 1531269805 KKBFRCGWSGXZCC-MZJWZYIUSA-N 528.403 4.283 30 40 KIEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)C[C@H]1c2ccccc2CCN1S(=O)(=O)c1cccs1 3515563 VHIXHJWYPHMBCD-NRFANRHFSA-N 530.027 4.133 30 40 KIEB COc1ccc(C(=O)/C=C/C(=O)N(Cc2ccc3c(c2)OCO3)[C@H](C(=O)NC2CCCCC2)c2ccncc2)c(O)c1 8685778 JDWBBPSLVAZGRL-WIYBMYGQSA-N 571.630 4.482 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 10001363 KLNARVYWLWVFBP-UHFFFAOYSA-N 509.632 4.067 30 40 KIEB CCOc1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccc(Cl)cc3)n(-c3ccccc3)c2=O)cc1 13811425 FJPBFODXOPYTDL-SVOCCOSCSA-N 501.995 4.093 30 40 KIEB O=c1c(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)c(Sc2nnnn2-c2ccccc2)nc2ccccn12 97983876 BZHKSJNWCFQGIK-KVSWJAHQSA-N 543.922 4.335 30 40 KIEB Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 102169061 LOIAFFWNLQBGBI-CJJGVWJISA-N 537.613 4.082 30 40 KIEB COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 102868732 LEAWRFSQHSPZTJ-NXLSWJSLSA-N 558.568 4.489 30 40 KIEB COc1cc(OC)c(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 226846954 FYHGROIWJDFOFD-HBTXMNLISA-N 610.154 4.095 30 40 KIEB C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1OC 408725825 KYFWMNORJSVPRP-UBXANZILSA-N 622.506 4.038 30 40 KIEB C#CCOc1c(I)cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OCC 408792570 AZJPRUYTDZWENV-OAQYLSRUSA-N 555.368 4.443 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)c(OCc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1 408941965 DENZKMMXWCTEJZ-NHENMLNDSA-N 743.524 4.365 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)cc(OC)c1OCc1ccccc1 408958477 VYBGEYKFPUXTNK-DPRDKXMKSA-N 730.556 4.399 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC(N)=O 409317844 WHXTWEMCINGGRW-LBPRGKRZSA-N 536.224 4.181 30 40 KIEB CC(=O)O[C@H]1[C@H]2[C@H](OC(=O)Cc3ccccc3)[C@H](C)C[C@@]2(OC(C)=O)C(=O)C(C)=C[C@H]2[C@@H](CC[C@@]13CO3)C2(C)C 2060997160 SDGDWRYYHQOQOJ-UIPCIGOSSA-N 552.664 4.381 30 40 KIEB C#CCn1cc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21 2075945 UQGNVPJSCYMJCP-DDBFQISPSA-N 558.663 4.470 30 40 KIEB CCN(Cc1ccccc1)c1ccc(/C=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1 12579986 AAIIUPXHHNPIDY-ZXVVBBHZSA-N 523.615 4.088 30 40 KIEB CCOC(=O)[C@@H]1C(=O)C2=C(c3c(C)nn(C)c3N[C@@H]2c2ccc(N(C)C)cc2)[C@H](C(=O)OCC)[C@@H]1c1ccccc1 100998609 YPLDYNWYPGTXBW-GTFKBZATSA-N 556.663 4.440 30 40 KIEB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 101311539 JVVJQPNFZFQHEU-ANDCKZICSA-N 583.654 4.443 30 40 KIEB COc1cc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCCN2CCOCC2)ccc1O 102866385 YNVUXCPSPBAPOJ-QMMFTLRZSA-N 572.658 4.432 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1I 103851768 UUBQTIYWYUJJDC-XYOKQWHBSA-N 585.192 4.036 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(OCC)c1OCC(=O)O 408765154 WTZBYMCGCIEGJD-WOJGMQOQSA-N 543.370 4.015 30 40 KIEB C#CCOc1c(I)cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1OC 408960731 IGRCYEHVSVBDMU-LDADJPATSA-N 520.348 4.212 30 40 KIEB C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 409364147 VKUIGOAKUPWOMI-UHFFFAOYSA-N 508.604 4.388 30 40 KIEB COC(=O)[C@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)[C@]2(C)C=O)[C@H](O)[C@@H](O)[C@@H]1O 1857787599 LHZZULHOQSQSJN-ZKPRFGJZSA-N 660.845 4.418 30 40 KIEB C=CCNC(=O)/C(=C/c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1)NC(=O)c1ccccc1Cl 8722292 HYEPZVFHANXXOY-ULJHMMPZSA-N 510.999 4.489 30 40 KIEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]3c2ccc(C(F)(F)F)cc2)cc1OC 18200431 NFSYKTFBSDOVIA-VBKZILBWSA-N 513.472 4.057 30 40 KIEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccc(Br)c3)ccc2O1 102534675 BUPVPGAMGRWYIB-XTNNDJGYSA-N 522.399 4.481 30 40 KIEB Cc1ccc(Cl)cc1N1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 245229166 PKYKWJSORXAJKI-RWCASCTDSA-N 564.129 4.386 30 40 KIEB COc1cc(/C=N\c2cccc(I)c2)cc(I)c1OCC(=O)O 408904596 LZJKPWIXSZIXQK-UWVJOHFNSA-N 537.091 4.118 30 40 KIEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OCC 408925732 SNUSAWBGEJLROP-CMISJSSVSA-N 562.713 4.319 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc(Cl)cc2)c(OC)c1 408958043 UWEGUXZRJKLFOS-UVTRAYBSSA-N 639.105 4.448 30 40 KIEB C#CCOc1c(I)cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1OC 409072473 CGLJXXYQHFGOSI-UHFFFAOYSA-N 575.399 4.200 30 40 KIEB COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cn(CC#N)c5ccccc45)c(=O)n32)cc1 409081729 HTHNDUHCEYENEL-PQRKSKNISA-N 559.651 4.361 30 40 KIEB COC(=O)COc1cc(Br)c(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1OC 409135013 QSFFVFIBDSXHRH-IUXPMGMMSA-N 539.791 4.063 30 40 KIEB C#CCOc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)cc1[N+](=O)[O-] 409275879 MKQXQBKKTLLGPO-UHFFFAOYSA-N 520.137 4.032 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OC(C)=O 409275883 MMQCNYKSSPYURX-UHFFFAOYSA-N 538.152 4.200 30 40 KIEB COc1ccc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(CCc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1 3626775 IBDWPAQIKFYCLH-SANMLTNESA-N 500.517 4.454 30 40 KIEB Cc1ccc(N/C(S)=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)O)cc1C 8685561 SWHACQNPIPSMSC-UHFFFAOYSA-N 515.573 4.435 30 40 KIEB Cc1ccc(NC(=O)C[C@@H]2S/C(=N/S(=O)(=O)c3ccc(F)cc3)N(C3CCCCC3)C2=O)cc1 33415145 XMNYYSDDTFEFIF-BPMVYWJCSA-N 503.621 4.484 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccc(OC)c3)[C@@H]2c2cc(OC)ccc2OC)nc1C 97952355 RBGSQMLQEJGKQQ-FQEVSTJZSA-N 524.551 4.047 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1 101315271 BPGOWXPQSNMYIJ-GGSJRRFCSA-N 568.092 4.217 30 40 KIEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(CC)CC)cc1OCC 102579086 KOBBWOOTFKUGGM-CJJGVWJISA-N 524.614 4.019 30 40 KIEB COc1cc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC 102707488 BENKEIJYSHUDDQ-YDJIHCHBSA-N 529.343 4.398 30 40 KIEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 102722031 NPMSPRONZFNAHM-ZHHPLPSFSA-N 508.527 4.424 30 40 KIEB CNCc1cc(C)nc(Sc2nc3ccc(N4C(=O)c5ccc([N+](=O)[O-])cc5C4=O)cc3s2)c1C#N 408750888 TUBNJUKCTOSPER-UHFFFAOYSA-N 516.564 4.451 30 40 KIEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc(I)c1OCc1ccccc1 408878163 XGTIBQCAAMYMKB-XEAGOBSMSA-N 554.384 4.266 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cccc(OC)c4OCc4ccccc4C#N)c(=O)n32)cc1OCC 408955567 YNROKKWEKCBXLF-IKUQAAPFSA-N 625.703 4.275 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2cccc(Cl)c2)c1C 408957140 SIHVGLRCFRUFGI-QNQDTQLZSA-N 596.084 4.268 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4sc(C)c(C)c4C#N)c3C)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 409052974 FUKDLHOOHITSLE-PBKKUYBVSA-N 600.722 4.485 30 40 KIEB COc1ccc(CNC(=O)c2c(N)n(/N=C/c3cccc(OC)c3OC)c3nc4ccccc4nc23)cc1 2252829 KMOKCAZVUWFDHL-WCMJOSRZSA-N 510.554 4.005 30 40 KIEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 9271355 JRNGTEVTPSPFDK-CJJGVWJISA-N 508.615 4.018 30 40 KIEB Cc1ccccc1OCCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN(C)C)cc1 9271515 NIUKINAKQXUICZ-CZNAVJSXSA-N 504.583 4.419 30 40 KIEB C=CCOc1c(Br)cc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)cc1OC 19855636 VHWNHXOFZHYUND-RGVLZGJSSA-N 504.200 4.097 30 40 KIEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)c(Br)c1 97939980 IDYNZMLPKFQGDY-DYHNYNMBSA-N 552.487 4.367 30 40 KIEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC 97969489 STCQVQGQKFBOOP-ONOMSOESSA-N 564.679 4.498 30 40 KIEB CCCCCCCCCCCC(=O)N[C@@H](NC(=S)N[C@@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl 100498026 SVKREBKHKOCTIE-WBVHZDCISA-N 522.992 4.371 30 40 KIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cc(Br)c(O)c(OC)c1 102539421 QHZIPCAVVYSWFA-PNHZJWGWSA-N 559.457 4.250 30 40 KIEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(O)cc2)cc1 102925563 ICWACLGKEZRXEF-NHFXJNLRSA-N 508.552 4.359 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(I)c3OCC#N)c(=O)n2[C@@H]1c1cccs1 408767709 GKLUMJSKMPFZHD-WSDUQJHMSA-N 670.348 4.129 30 40 KIEB C=CCOc1c(I)cc(/C=C2\SC(NC(=O)CCC)=C(C(=O)OCC)C2=O)cc1OC 409083583 VLQLRDWTRCXKCY-VBKFSLOCSA-N 557.406 4.212 30 40 KIEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCc1ccc(F)cc1 409344825 KXEUIXVUDFBODW-UHFFFAOYSA-N 545.308 4.316 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCC(=O)Nc1ccc(F)cc1 409407443 UCQXQMGGTWTAAL-PCNTZYQVSA-N 556.388 4.145 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1O[C@@H](C)C(=O)O 1531333268 DRXQUPOWSBQWLF-UVCWBVMTSA-N 502.365 4.415 30 40 KIEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Br)cc1)c1ccc(Cl)cc1 20101765 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C#CCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1I 409198643 IYVXMBMBKNNBHE-GRSHGNNSSA-N 702.264 4.354 30 40 KIEB COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Br)cc2)c1C 53319182 VQRKDTQECCZXNO-NRFANRHFSA-N 541.402 4.046 30 40 KIEB C[C@@H](NC(=O)/C(C#N)=c1\s/c(=C/c2cccc(Br)c2)c(=O)n1-c1ccccc1)c1ccccc1 97968762 ZROOJODLAZEHIM-IDBYHBSTSA-N 530.447 4.042 30 40 KIEB Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(O)cc2)cc1 102515721 STMRMQOXQBJWIA-MIOXIQPJSA-N 542.632 4.424 30 40 KIEB COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 105648013 FDVMTQTYKNYCDP-RDRPBHBLSA-N 570.566 4.034 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(OCC)c1OCC#N 408764885 NOOAKESFPYRUEL-CPNJWEJPSA-N 524.371 4.454 30 40 KIEB C#CCOc1c(I)cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc1OC 408773134 PHUKMHKWJQTJIE-QUYTYNJFSA-N 520.392 4.474 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)ccc1OC 408828084 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C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 223036493 ULLIEXOXIHKXRZ-GDLZYMKVSA-N 545.705 4.002 30 40 KIEB C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 223250721 ZRVXOCOTRWLOCD-PMERELPUSA-N 575.731 4.011 30 40 KIEB CC(=O)O[C@@H]1[C@@H]2[C@H](OC(=O)Cc3ccccc3)[C@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C/[C@@H]2[C@H](CC[C@@]13CO3)C2(C)C 299843999 SDGDWRYYHQOQOJ-KPBYIFDBSA-N 552.664 4.381 30 40 KIEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1Br 408770185 UJZUTOFMBNLUPE-UTWPHBJQSA-N 676.383 4.353 30 40 KIEB C#CCn1c(C)c(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)c2ccccc21 408943488 SXFUDBXPRUAQHV-HDFSHUSISA-N 553.684 4.482 30 40 KIEB C=CCn1cc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)c2ccccc21 409097433 NFJGXICXBGIDHV-HRIDGTDGSA-N 570.715 4.262 30 40 KIEB COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(I)c1OCC(N)=O 409220304 WNTVIQJYCOFXAK-UHFFFAOYSA-N 578.447 4.137 30 40 KIEB COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)O 409294401 OOJDXBJCVADAKX-UHFFFAOYSA-N 527.455 4.445 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(OCC(N)=O)ccc2ccccc12 1531242390 GJRUMWJMAXQRMO-CCVNUDIWSA-N 507.388 4.401 30 40 KIEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 32508004 YOIXZPOIMVVFFM-AUGDDYMYSA-N 506.930 4.342 30 40 KIEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]nc(O)c1[C@@H]2c1cc(I)cc(I)c1O 102046533 KNXXRPGOHJQVNJ-GFCCVEGCSA-N 577.160 4.231 30 40 KIEB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1sc2c(c1N)[C@@H](c1cccnc1)C1=C(CCCC1=O)N2 102824431 QBTGIUWSJPBIAQ-FQEVSTJZSA-N 537.667 4.101 30 40 KIEB O=C1C(Br)=CC(=N/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)C=C1Br 102939710 LSXBDKGMLNZWBS-FCDQGJHFSA-N 508.191 4.403 30 40 KIEB COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc(-c5cccc([N+](=O)[O-])c5)o4)c(=O)n32)cc1 408730439 QVRZDRAPXJVFGR-ZDGAQAAHSA-N 515.547 4.001 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1 408987478 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502.365 4.415 30 40 KIEB COc1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 59222180 AFSAOJBTQIPZRD-KBKYJPHKSA-N 592.338 4.278 30 40 KIEB C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1cccc(OC)c1)C(C(=O)Nc1ccccc1)=C(C)N=2 97962680 IPUPSOFWAFKXNW-QVOHLBINSA-N 537.641 4.447 30 40 KIEB CCc1ccc(-n2c(=O)/c(=C/c3ccc(C)cc3)s/c2=C(\C#N)S(=O)(=O)c2ccc(C)cc2)cc1 101313155 WUWIUPPIBZZOQT-RHFUMXTFSA-N 500.645 4.013 30 40 KIEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OCCC)cc2)cc1 102499793 LBJXNBDPGTWMQZ-UUALVTFQSA-N 522.642 4.408 30 40 KIEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2cccnc2)cc1 102886336 XLKWZAIXNXQYFN-YDJIHCHBSA-N 507.568 4.438 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)OCC)c(OCC)c4)c(=O)n32)cc1OCC 150421243 PNKRRIKGUGFYQF-FABFSAKGSA-N 650.750 4.102 30 40 KIEB C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 223023113 OGNVCCNOCWPPCU-PMERELPUSA-N 559.732 4.346 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 226452199 BFLOKJRZUWQEFT-LYIKPUAMSA-N 550.102 4.077 30 40 KIEB Cc1cccc(C)c1N1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 226845936 HGABQRYPHXDGDI-XOBRDMNYSA-N 543.711 4.041 30 40 KIEB Clc1ccccc1COc1ccccc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1 408724955 CJEJJOJWDGHCIK-MTDXEUNCSA-N 508.026 4.377 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OCC#N)c(OC)c4)c(=O)n32)cc1 408927501 PSRGVWFREXAXED-ZIRCPPMYSA-N 580.666 4.184 30 40 KIEB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)ccc1OCC#N 409338649 NQIQAFZWUDFFOK-UNOMPAQXSA-N 563.373 4.267 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409357013 ICQCCLQNDPMLTM-CQSZACIVSA-N 500.968 4.248 30 40 KIEB CCOc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(N)=O 1531169817 ZDJCYCSOXSAUEO-BCHBDCPOSA-N 627.277 4.206 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc(OC)c1OCC(N)=O 1531347094 NUDGLEBXVWDQRG-FVXKHRDXSA-N 566.250 4.190 30 40 KIEB O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c1O 100459843 PIFDXKHSCIDBDG-MTDXEUNCSA-N 526.557 4.102 30 40 KIEB COCCCN1C(=O)/C(=C/c2cccc(I)c2F)S/C1=N/S(=O)(=O)c1ccccc1 100974624 YPCWMPZSHWKNEW-LVSMMNITSA-N 560.410 4.128 30 40 KIEB Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccco2)cc1 102931218 MZSFRIRMSMHGTD-ONQGDUAMSA-N 516.594 4.311 30 40 KIEB CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12 103841403 DPRLLHNKKFBVEP-VFHYMGCCSA-N 623.609 4.413 30 40 KIEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)C(C)C)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 217338365 MUAWGIQFCXPQTA-FBRBHXIDSA-N 583.770 4.052 30 40 KIEB O=C(Oc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1)c1ccc([N+](=O)[O-])cc1 408727758 XJVXYKQACCVMQO-TURZUDJPSA-N 530.589 4.426 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccccc3C#N)c(=O)n2[C@H]1c1cccs1 408770062 SGDGFQSMUKZYNI-RISWYLRJSA-N 541.654 4.310 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OC)c(I)c1 408840687 CZXFWYMTZSMRLK-LJQANCHMSA-N 501.320 4.431 30 40 KIEB C=CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OC 408932019 AVNZJEGHZVMPGD-RVEICJNFSA-N 585.078 4.042 30 40 KIEB C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC 409038705 QDHNKDZJOSJOFD-OCEWKHMESA-N 581.090 4.260 30 40 KIEB CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(I)c1OCC(=O)O 409070971 ZULJDVGSWJJYSB-UHFFFAOYSA-N 538.334 4.281 30 40 KIEB C#CCOc1c(I)cc(/C=C2\SC(NC(=O)CCC)=C(C(=O)OCC)C2=O)cc1OCC 409083941 WTPVQZPUDUAZJD-LGMDPLHJSA-N 569.417 4.050 30 40 KIEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc(I)cc2)cc1 409124449 KMEFGMDYPZJMFG-HXUWFJFHSA-N 531.346 4.334 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C(=O)OC)cc1 649044 KVCVKVQDBDGQRG-FNZWTVRRSA-N 505.567 4.415 30 40 KIEB CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 9557578 XVCBDKZRYRLOJE-XETNRHBRSA-N 516.594 4.068 30 40 KIEB COc1ccc(OC)c([C@H]2C3=C(C[C@H](c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3[nH]nc(O)c32)c1 18198616 JWALDSUVJPBPKN-XMHCIUCPSA-N 507.543 4.117 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(OC)ccc1OC 100575961 LDKYQUNQTXXYLB-GDJIYFAZSA-N 537.609 4.272 30 40 KIEB CCOc1cc(Br)c(N2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OCC 101311144 OEWNNBYSZARVCT-KJUJXBPXSA-N 553.500 4.091 30 40 KIEB COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(OCc3ccccc3)cc2)cc1OC 101317630 XLFSPUCRNYNLFJ-XBADHMQUSA-N 552.674 4.127 30 40 KIEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OCC 408782574 KKQFLWZOCGJYFW-GZTJUZNOSA-N 532.334 4.230 30 40 KIEB C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1[N+](=O)[O-] 408826389 CBOHRRSGLRKSBP-LJJBLSSYSA-N 598.475 4.342 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC#N)c(Br)c3)c(=O)n2[C@@H]1c1ccc(C)cc1 408837128 ZBKQADSSIGLWAV-WVWKGNOCSA-N 586.895 4.425 30 40 KIEB C#CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc(I)cc1OC 408935480 FQIOTBAMGLSGGT-LMSRTUJASA-N 672.541 4.211 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2cccc([N+](=O)[O-])c2)c(I)c1 408957912 UNVMCQMHAHMVEI-DRRUNQRMSA-N 745.527 4.299 30 40 KIEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)N(CC)CC)=C(C)N=3)cc1 409096167 FNZYGQGOERXRHX-LBKCIFGTSA-N 522.070 4.322 30 40 KIEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cn(CC(=O)NC[C@H]3CCCO3)c3ccccc23)C1=O 409139316 MXQBNYWVNBYKIS-RRFFURKPSA-N 531.634 4.480 30 40 KIEB CC(C)(C)c1ccc(Cn2nnc3c(=O)nc(C4CCN(C(=O)Nc5ccc(C#N)cc5)CC4)[nH]c32)cc1 1324695 KVQXYXQNFZGYNR-UHFFFAOYSA-N 510.602 4.144 30 40 KIEB Cc1cc(C)nc(NS(=O)(=O)c2ccc(/N=C/c3c(C)c(C#N)c4nc5ccccc5n4c3O)cc2)n1 4647354 YJBJEHWMLLRKQU-CCVNUDIWSA-N 511.567 4.331 30 40 KIEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(OC)c(OC)c1 9354286 ALTGRFTXKNFRKS-XCSSDTEYSA-N 508.615 4.181 30 40 KIEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Br)cc1)c1ccc(Cl)cc1 20101764 NOHGNAHLTHSESJ-HXUWFJFHSA-N 505.796 4.013 30 40 KIEB Cc1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1C 226816490 JJRMZFLTMJJAGP-GQDSBCQISA-N 543.711 4.041 30 40 KIEB Cc1ccc(N2C(=O)CSC2=Nc2nc(=Nc3ccc(C)c(Cl)c3)nc(N3CCOCC3)[nH]2)cc1C 408840101 BAIMKCHTSIPFOM-UHFFFAOYSA-N 524.050 4.220 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 409030480 DNXRUSURFVAJRI-ZSJKCPIUSA-N 612.104 4.158 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1 409066367 OIBQTLDKIOIYMW-LFVJCYFKSA-N 591.598 4.465 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 409066928 DNKJVAHHEXQYAS-BUVRLJJBSA-N 571.542 4.364 30 40 KIEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(I)c1OCC(=O)Nc1ccccc1 409105886 JQDNTAHCABHMRE-DHRITJCHSA-N 561.336 4.457 30 40 KIEB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c(Br)cc1OCC(=O)O 409166817 GWOMQLRTGPATNX-UFWORHAWSA-N 517.357 4.419 30 40 KIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC(C)C)c(Br)c1 409279767 JRHWGHIHWYVVLR-UHFFFAOYSA-N 537.208 4.443 30 40 KIEB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(I)c(OCc4ccccc4C#N)c(OC)c3)C2=O)o1 409400092 OSAWURAMXFNHTL-JMIUGGIZSA-N 613.364 4.223 30 40 KIEB C[C@@H](Oc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-])C(=O)O 1531210009 LKUWOFJIOUCDCF-SKBUGYKVSA-N 517.336 4.099 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@H](C)C(=O)O)c(OC)c1 1531245257 VIWFHRFVSBWWFP-KSZPVJSDSA-N 532.391 4.424 30 40 KIEB CCN(CC)C1=C(C(=O)c2ccccc2)N(CC(=O)c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc21 6010685 SGEBLYINOWRGPQ-UHFFFAOYSA-N 519.579 4.375 30 40 KIEB C(=N/Nc1cc(N2CCOCC2)nc(N2CCOCC2)n1)\c1cccc(OCc2cccc3ccccc23)c1 8722610 CCJHTVVTJAMUJR-NJZRLIGZSA-N 524.625 4.328 30 40 KIEB Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(C(C)(C)C)cc1 8905431 MOYMDNQXILQHBH-RUZDIDTESA-N 516.642 4.159 30 40 KIEB CCCOc1ccc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1 9672875 TYQBNQGNESHRAR-HNKPZJSLSA-N 501.645 4.385 30 40 KIEB COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1ccccc1OCc1ccccc1C#N 32116570 HMVOPXBFSGZDRS-IWIPYMOSSA-N 513.575 4.293 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 59418480 XDJQPWHJHIHUFI-DLBLZJNESA-N 525.026 4.025 30 40 KIEB C#CCN1C(=O)S/C(=C/c2cc(I)c(OCc3ccccc3C#N)c(OC)c2)C1=O 97959823 FFJNGLWXMSLLLS-YBFXNURJSA-N 530.343 4.420 30 40 KIEB COc1cc(Br)cc(/C=N\Nc2nc(Nc3ccc(C)c(Cl)c3)nc(N3CCOCC3)n2)c1O 97966086 PLTMRKUKDBQNAO-ROTLSHHCSA-N 548.829 4.336 30 40 KIEB CCOc1ccc(S(=O)(=O)/N=C2\C=C/C(=N\S(=O)(=O)c3ccc(OCC)cc3)c3ccccc32)cc1 100815331 RVBGGNNODKMXQJ-NBHCHVEOSA-N 524.620 4.410 30 40 KIEB O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3cccc([N+](=O)[O-])c3O)nc(OC(C(F)(F)F)C(F)(F)F)n2)cc1 101404229 UNISYXXNNGBABD-MWRNPHMMSA-N 562.343 4.455 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1C 102532452 NHXDAOBSAHFLMJ-SBXHHDGASA-N 504.539 4.046 30 40 KIEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(C(=O)OC)cc1 102695752 BJYFWKJUMAHFHN-CZNAVJSXSA-N 515.562 4.429 30 40 KIEB COCCCN1C(=O)[C@@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)S/C1=N\c1ccc(C)c(C)c1 102961060 DGZVKZSHFYLSAC-AGHKFTSRSA-N 500.577 4.217 30 40 KIEB CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc(OCC#N)c(OCC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 103789077 FRVZOOJARGRYSJ-PZHBDVNGSA-N 591.995 4.295 30 40 KIEB C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 105339533 LFQZTKQDXLQIFF-KRWDZBQOSA-N 550.710 4.435 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 107734506 OTAZGRLPRZSMJR-MRXNPFEDSA-N 500.024 4.277 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccccc4C#N)c3)c(=O)n2[C@H]1c1cccs1 408769959 RCXYOCIHSBKHKV-RISWYLRJSA-N 541.654 4.310 30 40 KIEB C=CCN1C(=O)/C(=C/c2cc(I)cc(I)c2OCc2ccccc2C#N)C(=O)NC1=S 408902324 MZXZIGHEGZMCQJ-RQZCQDPDSA-N 655.255 4.159 30 40 KIEB O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(I)c3)C(=O)[C@H]12 408917859 CARGLDUBRAXURE-NFJKTXFASA-N 505.311 4.041 30 40 KIEB C=CCN1C(=O)N/C(=C/c2cc(I)c(OCc3ccccc3)c(OCC)c2)C1=O 409134850 OJRARYUGKMYIMG-LDADJPATSA-N 504.324 4.348 30 40 KIEB O=C(COc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-])N1CCOCC1 409276451 RILGKZPINBRYKM-UHFFFAOYSA-N 554.003 4.126 30 40 KIEB COc1cc(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1cccc(C(=O)O)c1 409347280 NPABWBDWZLEEOD-UHFFFAOYSA-N 524.327 4.033 30 40 KIEB CS(=O)(=O)[N+](Cc1ccccc1)=C1C=CC(=C(O)Nc2ccc(I)cc2)C=C1 409416086 JVYFQSKEDWNJPI-UHFFFAOYSA-O 507.373 4.212 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1OCC(=O)OC 1531303298 LHQUAHYEVYLIEY-DDFZXGMKSA-N 517.336 4.015 30 40 KIEB COC(=O)Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(Cl)cc1 3266631 YAAZQJBILGUJLZ-HSZRJFAPSA-N 534.012 4.085 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OC 97960431 DZUFYCDWZBXAEE-YVLHZVERSA-N 520.177 4.325 30 40 KIEB O=C1C(=C2N[C@@H](c3ccccn3)[C@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@@H]23)C(=O)c2ccccc21 100326805 PCYADXLCGQXVPN-ZVDOUQERSA-N 504.329 4.172 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 226818661 OLYCYHZFPVRZRF-LMEHHIQNSA-N 599.653 4.323 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1 245228862 HVGAGKNTAUIYQJ-NYXCYPKBSA-N 641.553 4.029 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCc3ccc(C#N)cc3)c(=O)n2[C@@H]1c1ccc(F)cc1 408815637 SVXAFHQVXXJRDO-PRLWALMFSA-N 583.641 4.397 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1 409068115 FSPAOAFPUIPDPD-BUVRLJJBSA-N 591.598 4.465 30 40 KIEB O=C(Nc1cccnc1)c1c(/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)sc2c1CCCC2 409163755 XKOMJIHFSZBQON-MUFRIFMGSA-N 504.612 4.262 30 40 KIEB NC(=O)COc1cccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c1 409304155 JDOHIFPOFPJHCH-UHFFFAOYSA-N 517.339 4.319 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(N)=O)c(OC)c1 409325730 AFKLFLGPUFDUEZ-LBPRGKRZSA-N 566.250 4.190 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409346392 LKTHYDVQUORJIR-OAHLLOKOSA-N 514.007 4.126 30 40 KIEB COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=S)Nc3ccc(C#N)cc3)n(C)n2)cc1OC 8635530 DHFUXGKDSCDLOP-PMOQBDJRSA-N 516.671 4.140 30 40 KIEB biogenic,in-vitro COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1OC 8893080 IYKXYQSQXWBFIW-AREMUKBSSA-N 522.642 4.302 30 40 KIEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 32635358 AIRYRLCNRDRNGS-LHUFXSHWSA-N 505.832 4.327 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 100732657 MVNNASVEPQRXNG-GPUOULLFSA-N 534.565 4.317 30 40 KIEB COc1ccc(CNC(=O)c2c(N)n(/N=C/c3cc(Br)ccc3O)c3nc4ccccc4nc23)cc1 101011270 XGPVFONKOYLPLY-AMVVHIIESA-N 545.397 4.456 30 40 KIEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)c(C(F)(F)F)c2)cc1 101316781 UMWZXILPNNJELR-BEGJPEKJSA-N 518.966 4.212 30 40 KIEB COc1ccc(N=C2NC(=O)/C(=C/c3cc(I)c(OC(C)=O)c(OC)c3)S2)cc1 408756866 XVVFDWZZXSVGHM-YVLHZVERSA-N 524.336 4.125 30 40 KIEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3cccc([N+](=O)[O-])c3)c(Br)c2)C(=O)NC1=S 408903036 OFCTZCHAOYVZAH-OVCLIPMQSA-N 536.791 4.402 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(OC)c3OCC#N)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408936688 IGHMDUPIAYEBJV-CBYYHRJHSA-N 673.529 4.101 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCc2ccccc2C#N)c(OC)c1 408940856 CMEZRVGWYOTMLJ-FLVCQPMSSA-N 664.115 4.320 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc3c(c2)OCO3)c(I)c1 408943244 FKHWORFZXSMOBO-LHQRPXOSSA-N 744.539 4.119 30 40 KIEB CCN1C(=O)/C(=C/c2ccc(O)c(I)c2)SC1=Nc1ccc(N2CCOCC2)cc1 408965206 UOQHTNSYXGQSDN-OMSSWJLUSA-N 535.407 4.457 30 40 KIEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1cccc(F)c1 409278959 FXXRWOZMBCSFTB-UHFFFAOYSA-N 584.358 4.423 30 40 KIEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1 409402200 DMEPQBXECCSQEE-YKTUVVHCSA-N 526.343 4.086 30 40 KIEB CCCCCCCCCCCC(=O)O[C@]12C[C@H](C)[C@@]34C=C(C)[C@@H](O)[C@]3(O)[C@@H](O)C(CO)=C[C@@H](C4=O)[C@H]1C2(C)C 669679183 FEZDDYPHEHMXLF-HIVICPRKSA-N 546.745 4.402 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OCC)=C(C)N=3)cc1 2682924 VPZGSABFVQPUCD-FOOJEKODSA-N 506.649 4.085 30 40 KIEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(Br)c1)c1ccc(Cl)cc1 19997504 GDSQJCOKUOFXJC-OAQYLSRUSA-N 519.823 4.403 30 40 KIEB CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C 77291682 ORQYWVYNTDYWTI-XYWKZLDCSA-N 523.066 4.311 30 40 KIEB in-vitro Brc1ccc(/C=N/Nc2nc(Nc3cccc(Br)c3)nc(N3CCOCC3)n2)cc1 100028290 CJTXWABBESKCFY-YDZHTSKRSA-N 533.228 4.423 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1Cl 102525676 KRLITWRVOKCASJ-ZHHPLPSFSA-N 511.962 4.074 30 40 KIEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCc1ccc(C(=O)O)cc1 103857366 XJFFDBRQSCZBBQ-UHFFFAOYSA-N 529.412 4.054 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(I)c(OCC(=O)O)c(I)c1 408788540 KWTDUWZBNWEQED-SFHVURJKSA-N 657.198 4.101 30 40 KIEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)cccc1OC 408830626 GGLGABOZMYXHFX-FQWPPLDYSA-N 525.026 4.025 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OCC#N)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408938217 KZZANCKYTQZCNP-LWUPDDLQSA-N 552.052 4.141 30 40 KIEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1 409041746 VMDPKGZHDHXQNW-OGRZUZBBSA-N 518.635 4.150 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1C 409358659 MZVKHMAPISSZNR-UHFFFAOYSA-N 530.448 4.204 30 40 KIEB O=C(O)COc1ccc(/C=N/N=C2/S[C@H](CC(=O)Nc3ccc(Br)cc3)C(=O)N2c2ccc(O)cc2)cc1 100844110 JJBSRMPSJLBBJG-NUHCMNMISA-N 597.447 4.485 30 40 KIEB C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC 408810025 LKJKQLDUQMNJET-CXUHLZMHSA-N 550.736 4.022 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCc2cccc([N+](=O)[O-])c2)c(OC)c1 408959342 ZIYMXFANDJSRCA-KKVRIENKSA-N 684.102 4.356 30 40 KIEB CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(CC)C2=O)cc(Br)c1OCC(=O)OC 409156691 GPLBEHCAQCFNOY-HLHVZBCLSA-N 632.533 4.496 30 40 KIEB COC(=O)COc1c(Br)cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OC 409166908 HKCPHFTVFFZTSP-GIJQJNRQSA-N 517.357 4.118 30 40 KIEB CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC#N)cc3)C2=O)ccc1Cl 409359974 OMENJGGFMKZRTG-NDENLUEZSA-N 513.959 4.484 30 40 KIEB Cc1cc(Nc2nc(C(=O)NCC3(c4ccccc4)CCOCC3)cs2)nc([C@H]2CCCN(CC#N)C2)n1 585294435 RIRVZUOQGALRBT-NRFANRHFSA-N 531.686 4.166 30 40 KIEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2Cl)cc1C 20102817 NMOQJPFOVXEQIP-QFIPXVFZSA-N 505.398 4.221 30 40 KIEB Cc1c(/C=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)c(N2CCN(Cc3ccccc3)CC2)n(C)c(=O)c1C#N 97947514 GEPBGOYZXIHAJM-QQXSKIMKSA-N 573.719 4.428 30 40 KIEB CCC[C@H](C)N1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1 102962540 NINGDUWKKWJKIU-UIRXZSOGSA-N 502.662 4.086 30 40 KIEB CCCCCCCCCCCC(=O)O[C@]12C[C@H](C)[C@@]34C=C(C)[C@H](O)[C@@]3(O)[C@H](O)C(CO)=C[C@@H](C4=O)[C@@H]1C2(C)C 299817478 FEZDDYPHEHMXLF-KVAGFANYSA-N 546.745 4.402 30 40 KIEB biogenic,in-vitro C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1OC 408814462 PHQJQMIJIQJJOB-UKTHLTGXSA-N 538.725 4.184 30 40 KIEB CCOC(=O)COc1c(I)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1I 408931662 OPSAHCMIPUDQDR-ZMOGYAJESA-N 620.225 4.425 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1cccc(Br)c1 408987997 ZTLNUBQROIHLMB-ZRELAVNMSA-N 647.345 4.234 30 40 KIEB C=CCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2 409039553 RIHGDVVQFQBHQM-JDCXBEBJSA-N 539.451 4.126 30 40 KIEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc3c(cc2Br)OCO3)C1=O 409053634 NSNNTPQPKCKFSM-NVMNQCDNSA-N 516.369 4.348 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 409179688 SIKTWLVHCTWMOW-RDIJVTLHSA-N 540.370 4.476 30 40 KIEB CCn1c(Sc2ccc([N+](=O)[O-])cc2/C=N/NS(=O)(=O)c2ccccc2)nnc1-c1ccccc1 409189703 RSCHOPOHMAGXBM-LFVJCYFKSA-N 508.585 4.337 30 40 KIEB COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)ccc1OCC(N)=O 409280706 KQMCQESDVIFHFX-UHFFFAOYSA-N 502.914 4.218 30 40 KIEB O=C(COc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)cc1[N+](=O)[O-])Nc1ccc(Cl)cc1 409406415 JUOJPBUTTVJOGH-BKOMJCAWSA-N 573.787 4.169 30 40 KIEB N#Cc1cccc(NC(=O)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccc(-c6ccccc6)cc5)n4)CO[C@H]23)c1 8299967 INEGGQGOHGUJKX-YVHASNINSA-N 518.577 4.451 30 40 KIEB biogenic,in-vitro CC[C@H](C)[C@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 12877268 VCEIAGVVWWMWEU-ZODVBIATSA-N 516.679 4.257 30 40 KIEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1OCC 101310452 UNFPPMGHOFIRMZ-ONQGDUAMSA-N 545.592 4.130 30 40 KIEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1OCC 102886943 MIQWRSUHXQFXOA-UUALVTFQSA-N 547.608 4.354 30 40 KIEB C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1[N+](=O)[O-] 408940942 OUAZVQRXWDOJDH-LWUPDDLQSA-N 640.512 4.268 30 40 KIEB C=CCOc1c(I)cc(Br)cc1/C=N\N[C@@H](O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC 408956925 RWRBLVCPQZQRRC-AJGOVQJNSA-N 729.366 4.139 30 40 KIEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12 409031057 GMPCZJMHHHDSDM-GYYCUEDHSA-N 610.626 4.185 30 40 KIEB N#Cc1ccccc1COc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1Cl 409128657 SXXMWOHPWGJKCF-RGVLZGJSSA-N 532.405 4.339 30 40 KIEB COc1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(/C=N/N4C(=O)[C@@H]5[C@H]6C=C[C@@H](CC6)[C@H]5C4=O)(c4ccccc43)[C@@H]2C1=O 409217314 BIHDWFJPPKPJJF-LPJWIACSSA-N 583.644 4.429 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)OC)c([N+](=O)[O-])c1 409321885 HTVBFVBQFPMTSH-CQSZACIVSA-N 531.363 4.232 30 40 KIEB C=CCOc1c(OCC)cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c1Br 409363230 UNGLEJLZHQWMGT-UHFFFAOYSA-N 523.181 4.473 30 40 KIEB CCC[C@@H]1CO[C@](Cn2c[n+](CC(=O)c3ccc([N+](=O)[O-])cc3)cn2)(c2ccc(Cl)cc2Cl)O1 8926234 QILFIAMYYHHERX-XXBNENTESA-N 506.366 4.337 30 40 KIEB COC(=O)c1c(NC(=O)/C(=N/Nc2ccc(Cl)c(S(=O)(=O)Nc3ccc(OC)cc3)c2)C(C)=O)sc2c1CCC2 97982629 CMUQRBCHCOYLFJ-JJKYIXSRSA-N 605.094 4.482 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C 102506044 HOUWNUAGZOHURZ-WOOAAIBNSA-N 523.523 4.090 30 40 KIEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccc(C(C)C)cc1 102870116 QAXULDUSNGGZMI-CJJGVWJISA-N 540.682 4.443 30 40 KIEB NC1=C(c2nc3ccccc3s2)C(=O)CN1c1cccc(C(=O)OCC(=O)N[C@@H]2CCCc3ccccc32)c1 103018023 SCYBWYXOINOBGY-JOCHJYFZSA-N 538.629 4.364 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2[C@H]2C=CC(C(C)(C)C)=CC2)cc1OC 103630916 OIWNGZNKFAXCKU-VNEONXJBSA-N 524.658 4.024 30 40 KIEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 118919015 UKINYVGFZOXIDE-BDNYCKCBSA-N 632.754 4.435 30 40 KIEB COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2ccc(OC)c(OC)c2OC)C4=O)cc(OC)c1O 253403850 HMYFNWFJZIMMBJ-MMXTWKRJSA-N 534.517 4.492 30 40 KIEB CC12c3ccccc3C(C=O)(c3ccccc31)[C@H]1C(=O)N(c3cccc(I)c3)C(=O)[C@@H]12 408919475 YLJZORBYSYJDEM-URFUVCHWSA-N 519.338 4.215 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1 408940102 BRLBPTXSQDAZDI-MEHWDXGOSA-N 698.527 4.457 30 40 KIEB C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OCC 408944555 MUJMDNFAYIKUIR-HFMVAQMMSA-N 690.556 4.384 30 40 KIEB C#CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1[N+](=O)[O-] 409043961 NFLGUZQXEQSREA-KEQCBNTKSA-N 670.538 4.277 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O 409336619 QMHLCJSPGWCYMG-ZDGAQAAHSA-N 613.530 4.402 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OC)c([N+](=O)[O-])c1 1531283287 URNQTRHPNQLUSF-DKZNWEEVSA-N 517.336 4.015 30 40 KIEB CC[C@@H](C)[C@H](NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 59485639 VCEIAGVVWWMWEU-DAMZXXTJSA-N 516.679 4.257 30 40 KIEB C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 118919009 FTXHWZOITXPDDF-WTRLLRMNSA-N 618.775 4.482 30 40 KIEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(I)c(OCC)c(OC)c2)S1 409079018 KFWDYGOPERDPOY-PTNGSMBKSA-N 545.395 4.046 30 40 KIEB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(Cl)c1OCc1ccccc1C#N 409216061 DPYNJOCROGUYSM-SSDVNMTOSA-N 534.931 4.470 30 40 KIEB C=CCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OCC 409370524 SHGNXTZLDXIYFP-AQTBWJFISA-N 556.422 4.304 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(OC(C)=O)c(OC)c1 649158 BOTSUFUXGCYPAL-WINIVTDRSA-N 521.566 4.172 30 40 KIEB CCOc1cc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1O 97939684 BSHIRVNLOWTBNK-NPMXOYFQSA-N 528.583 4.312 30 40 KIEB COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)ccc1OCCC(C)C 98046552 JZZULHNPIWDUGS-HHHXNRCGSA-N 538.641 4.421 30 40 KIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC)c(OC)c2)cc1Cl 102526694 XFROHQAXNHTGQQ-NXLSWJSLSA-N 525.989 4.464 30 40 KIEB CCCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)c1 102552899 ILVUFLMGZFCDDL-CZNAVJSXSA-N 508.615 4.400 30 40 KIEB C#CCOc1c(I)cc(/C=C2\SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc1OC 105979346 UXLBGPYBXCOBJL-WQRHYEAKSA-N 550.330 4.457 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@H]1c1cccc(OC)c1 408864300 YJWXKQSSVKTLQT-KEPJHFNWSA-N 565.651 4.258 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCC#N)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C 408935423 FFJUBFNLNSWJKV-MKWGYRPRSA-N 687.556 4.491 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCc2ccc3c(c2)OCO3)c(OC)c1 408940576 CCOYPLOJPIRWQJ-XRQLLGRJSA-N 727.565 4.286 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 408958143 VIRRYRVTVYDTIK-CJJKPCLPSA-N 658.462 4.138 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1cc(Cl)c3c(c1)OCO3)C2=O 524731218 ONAPNIAVKGNUOI-HMLMRQBDSA-N 546.359 4.220 30 40 KIEB biogenic COc1ccc(CCNC(=O)c2c(N)n(/N=C/c3cc(Br)ccc3O)c3nc4ccccc4nc23)cc1 1874934 GYEORSGYPSHGII-IBBHUPRXSA-N 559.424 4.498 30 40 KIEB N#Cc1cnn2ccn([C@@H]3O[C@@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@@H]3OC(=O)c3ccccc3)c12 5759974 UAJUKYWXZLZMBD-QPXUEMTLSA-N 576.565 4.213 30 40 KIEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Br)cc1)c1ccc2c(c1)OCCO2 8742807 REIZUOOZNKBSAX-QFIPXVFZSA-N 507.340 4.394 30 40 KIEB COc1cccc([C@H]2C(C(=O)c3nc(-c4ccccc4)sc3C)=C(O)C(=O)N2CCN2CCOCC2)c1 8827521 RFIIABMFCWHOHB-DEOSSOPVSA-N 519.623 4.038 30 40 KIEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccc(OC)c(OC)c2OC)cc1OC 18197099 GJQSNYARVQLHHC-QKKBWIMNSA-N 507.543 4.117 30 40 KIEB C=C(C)[C@]1(O)CC[C@]2(C)[C@H](CC=C(C)[C@]23Oc2cc(-c4cccnc4)oc(=O)c2[C@@H]3O)[C@@]12CCC(=O)OC2 40915180 GADSICAILMLRQB-GVRUMSNVSA-N 519.594 4.263 30 40 KIEB biogenic,in-vitro COc1cc([C@@H]2C3=C(C[C@@H](c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3[nH]nc(O)c32)cc(OC)c1OC 59211834 TYCHYLIPHMEECH-MCMMXHMISA-N 537.569 4.125 30 40 KIEB C=CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)s1 225810509 VEXYNPWOWAGJLZ-UHFFFAOYSA-N 507.490 4.304 30 40 KIEB CCOC(=O)COc1c(I)cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OCC 408796869 PPWWVOBXOJJDST-QFIPXVFZSA-N 603.409 4.373 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)c(OCc2ccccc2)c([N+](=O)[O-])c1 408957842 UJQSNRPVSLZCRP-QQKSXDFSSA-N 698.527 4.457 30 40 KIEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1 409182780 NWFKRRRLTYRPOP-UHFFFAOYSA-N 514.003 4.098 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(N)=O)c(Br)c1 409306271 ZGJLWFTUNIDFPP-UHFFFAOYSA-N 601.093 4.383 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)[C@@H]1c1cc(OC)c(OC)cc1OC 524730589 OHOSNYIJJVJYFZ-DHKSURLUSA-N 614.047 4.394 30 40 KIEB biogenic Cc1nn(CCC#N)c(NC(=O)c2ccccc2)c1[P@@](=O)(Nc1ccc(Br)cc1)N1CCOCC1 3188921 ASXARZFUMXXNRE-PGUFJCEWSA-N 557.389 4.383 30 40 KIEB N#CCn1c(COC(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)nc2sc3c(c2c1=O)CCCC3 3434734 IPTTWBNREIOQIT-KRWDZBQOSA-N 525.030 4.109 30 40 KIEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cccc(C#N)c2)c1 25389470 GPJQWFKDLJZNHY-UHFFFAOYSA-N 509.971 4.388 30 40 KIEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 32635359 AIRYRLCNRDRNGS-XWFMMPOZSA-N 505.832 4.327 30 40 KIEB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N=C(c3ccc(N(C)C)cc3)c3ccc(N(C)C)cc3)c2)C[C@@H](C)O1 97984905 IWRXORYKFRPGBO-FGZHOGPDSA-N 548.709 4.294 30 40 KIEB N#C/C(c1nnc2n1CCCCC2)=c1\s/c(=C/c2ccc(Cl)c(Cl)c2)c(=O)n1-c1ccccc1 102963904 STZOCOQJLJUVKE-KJLWTOSRSA-N 508.434 4.075 30 40 KIEB C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 103785023 DNAJYPPZLMZBCX-CVGPFBNFSA-N 587.467 4.273 30 40 KIEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(OCC)c1OCc1ccc(I)cc1 408549670 WPBLGZUIOMJVKQ-UDWIEESQSA-N 576.387 4.063 30 40 KIEB C=CCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)c(Cl)c2)cc2cc(Br)ccc21 408578431 ULVQFZLAKFJMQA-UHFFFAOYSA-N 510.175 4.335 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)c(OCc2ccc(C#N)cc2)c(OC)c1 408942049 DIFIZZOZWMVZGZ-RIIXYJQGSA-N 708.566 4.429 30 40 KIEB C=CCOc1ccc(Br)cc1/C=C1/C(=O)N(c2ccc(OC)cc2)C(=S)N1CC(=O)OC 409052013 FWDRCVGNONBTLC-UYRXBGFRSA-N 517.401 4.170 30 40 KIEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(I)c(OCC)c(OCC)c2)C1=O 409085863 OSZDKLIZXYACIA-PTNGSMBKSA-N 545.395 4.046 30 40 KIEB O=C(COc1ccccc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O)N1CCOCC1 409288370 GSFIVPYOOOPNJO-UHFFFAOYSA-N 536.510 4.202 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(=O)OC)c(OC)c1 409292513 ULSCDXWTHPBMFV-UHFFFAOYSA-N 614.234 4.159 30 40 KIEB COc1cc(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1ccc([N+](=O)[O-])cc1 409347427 PSEZOQMZDAJQFW-UHFFFAOYSA-N 525.315 4.243 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(I)cc1 409360984 PIMVBZGHOPGPNQ-UHFFFAOYSA-N 547.422 4.038 30 40 KIEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(I)c(OCc2ccc3c(c2)OCO3)c(I)c1 409404073 JZYZCXZMRXQVLH-LATRNWQMSA-N 668.225 4.345 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)ccc1OCC(=O)O 1531342780 LTBYBESTVKXHNJ-AUEPDCJTSA-N 523.181 4.220 30 40 KIEB C/N=C(/c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(=N\C)N4CCOCC4)cc3)c(Cl)c2)cc1)N1CCOCC1 8622564 AYZBNIKAICJPLV-HBROMCMVSA-N 603.123 4.262 30 40 KIEB Cc1ccc(S(=O)(=O)/N=C(/CN2CCCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2ccc(N(C)C)cc2)cc1 100770964 AVAWUVXJTRPBEA-LWSPANAXSA-N 609.818 4.258 30 40 KIEB CCCCCCCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N([C@@H]2CCS(=O)(=O)C2)C1=O 101020961 IRHREYAEEWTQOP-CTBJKRMSSA-N 548.756 4.164 30 40 KIEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(O)cc2)cc1C 102506093 CIZYZCRLWWCTBF-CZNAVJSXSA-N 508.615 4.024 30 40 KIEB COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc(Br)c1O 102883538 GTDWPARDSGWEEX-BGJULJLKSA-N 568.424 4.195 30 40 KIEB COc1ccc(NS(=O)(=O)c2ccc(N/N=C(\C)c3cc(OC)c(OC)c(OC)c3)c([N+](=O)[O-])c2)cc1 102985419 APWCUDXTDVNRLT-MFKUBSTISA-N 530.559 4.266 30 40 KIEB COC(=O)c1cc(C(=O)OC)c(C/C(=N\NC(N)=S)C(=O)Nc2ccc(Cl)c(Cl)c2)nc1C/C(=N\NC(N)=S)C(=O)Nc1ccc(Cl)c(Cl)c1 150441155 JSKKLNUPKXCEOM-YGLZRDFESA-N 801.522 4.009 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(C#N)cc4)cc3)c(=O)n2[C@@H]1c1ccc(F)cc1 408810959 JUTACASRFDQPBI-PRLWALMFSA-N 553.615 4.388 30 40 KIEB C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccccc3C#N)c(I)c2)C(=O)NC1=S 408903082 OVHSWLKGJPKDGR-LZYBPNLTSA-N 608.255 4.317 30 40 KIEB Oc1c(I)cc(I)cc1/C=N\NC(F)(F)C(F)(F)C(F)(F)F 409035643 JVSJSIQAVFYFNA-DYUKFFQPSA-N 555.957 4.315 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O[C@H](C)C(=O)O)c([N+](=O)[O-])c1 409283538 QWJZWFLDJGVKEB-SNVBAGLBSA-N 568.178 4.126 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O[C@H](C)C(=O)OCC 409324387 SQEAEXCQFJAILL-CQSZACIVSA-N 531.363 4.232 30 40 KIEB Cc1cc([N+](=O)[O-])c(-c2ccc(/C=N\N=c3[nH]c4nonc4[nH]c3=Nc3ccc(F)cc3)o2)cc1Cl 408720611 AESYNJXOKRHHCA-MRUKODCESA-N 508.857 4.315 30 40 KIEB C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c1 408907302 AVQBRWVEDCHEHP-FHJMOKKUSA-N 564.663 4.346 30 40 KIEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(OCC(=O)OC)c(OCC)c2)C1=O 409051372 LHOLMIXYZFJFSX-MOSHPQCFSA-N 545.997 4.152 30 40 KIEB CC[C@@H](C)Oc1c(I)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I 409401207 APVVPSUWGHUOHE-ZMPPFODHSA-N 590.199 4.214 30 40 KIEB C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OCC)c1OCC(=O)Nc1cccc(F)c1 409405615 OVJMUORQTKPWIV-QSCAOHDJSA-N 517.557 4.111 30 40 KIEB COc1cc(NC2=CC(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)ccc1NC(C)=O 524731733 IXHOERBQAOZQKU-YDBLSZJJSA-N 500.935 4.243 30 40 KIEB biogenic COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1 18066797 XALNZSNUVMZPEP-JOCHJYFZSA-N 526.387 4.331 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(Br)c(OC)c(OCC)c1 49762868 JIEFQQPPIBLUAL-FOPRYUNUSA-N 536.419 4.033 30 40 KIEB C[C@]12CC(=O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCc1c[nH]c2ccccc12 70700123 PGVGEKBYSWMLLF-DSQZYOGVSA-N 602.728 4.161 30 40 KIEB biogenic C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCCCCC(=O)N[C@H](C(=O)O)[C@H](O)c1cccc([N+](=O)[O-])c1 85907400 TVABWOPTIIOALB-ZDXSXJGSSA-N 767.873 4.030 30 40 KIEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccc(Br)c3)ccc2O1 102649270 BUPVPGAMGRWYIB-FIMCBBJJSA-N 522.399 4.481 30 40 KIEB C/C(=C/C(=O)C[C@H](C)C(=O)O)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O 257507471 OVUOUFPIPZJGME-RKOIQHDESA-N 514.659 4.052 30 40 KIEB endogenous,in-man C#CCOc1ccc(Br)cc1[C@@H]([C@@H]1C(=O)CC(C)(C)C[C@@H]1O)[C@@H]1C(=O)CC(C)(C)C[C@H]1O 408831277 ZHULQBLRGUMCAN-IHDINZNASA-N 505.449 4.277 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O 409306150 PACXHABLHQAJCQ-SNVBAGLBSA-N 523.727 4.017 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC)c(OC)c1 409325290 XTDFQAJQTLTPPH-CQSZACIVSA-N 502.365 4.115 30 40 KIEB COc1cc([C@H](CC(=O)N[C@H](C)C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C2=C(O)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@@H](C)CC2=O)ccc1O 1547208936 MKZRDDCHZVQOGZ-HZCDFJLFSA-N 776.239 4.293 30 40 KIEB biogenic CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@]12C(=O)N(Cc1ccccc1F)c1ccccc12 98047223 DBFBXJRWOQYAQF-PGUFJCEWSA-N 660.768 4.231 30 40 KIEB C=CCN1C(=O)/C(=N/Nc2nc3ccccc3c(=O)n2-c2ccccc2)c2cc(Br)ccc21 100511556 DOQZWLPXCCWCBM-XAYXJRQQSA-N 500.356 4.497 30 40 KIEB COc1ccc(CCNC(=O)CSc2ccccc2C(=O)OCC(=O)Nc2ccc(C#N)c(Cl)c2)cc1OC 103128258 QKVQGMFIVORSGC-UHFFFAOYSA-N 568.051 4.475 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)cc1OC 103827279 DSTZAKOBKDUYEY-YNMQQHPQSA-N 578.687 4.169 30 40 KIEB C=CCOc1c(I)cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)cc1OC 409036513 ROAQLHNIIIOVFP-ATVHPVEESA-N 506.365 4.469 30 40 KIEB CCOC(=O)[C@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(CC)nc2ccc(Br)cc2c1=O 409294288 OBFGIFBPDJSXLK-HNNXBMFYSA-N 515.408 4.000 30 40 KIEB CCNC(=S)N/N=C/c1cc(I)c(OCc2ccc(I)cc2)c(OC)c1 409373392 RETGHAONICYKNY-LSHDLFTRSA-N 595.244 4.301 30 40 KIEB COCCN1C(=O)/C(=C/c2cc(I)c(O)c(OC)c2)S/C1=N\c1ccccc1 8400487 WPICIHHIHLWOSP-RDTAYAABSA-N 510.353 4.256 30 40 KIEB N#Cc1c(N)nc(S[C@H]2CC(=O)N(c3ccc(Br)cc3Cl)C2=O)c(C#N)c1C1CC1 13577393 HUWXCXDYHWLPGZ-HNNXBMFYSA-N 502.781 4.125 30 40 KIEB CCN1C2=C(C(=O)CCC2)C(c2cc(Br)c(OCC(=O)NC)c(OC)c2)C2=C1CCCC2=O 16681475 PUAXKBVKVRYULF-UHFFFAOYSA-N 517.420 4.016 30 40 KIEB CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc(Cl)c1O 97939639 KUZARHMOMPKZLI-JBZDTAIVSA-N 538.062 4.354 30 40 KIEB COc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)cc(I)c1OS(=O)(=O)c1ccc(C)cc1 97958688 SLTDHJRRYQHODF-SQEMJAKJSA-N 678.530 4.326 30 40 KIEB COc1ccc(NS(=O)(=O)c2cc(N/N=C3/SC(=N)N=C3c3cc(OC)ccc3OC)ccc2OC)cc1 97982653 IMFXEACJTIBJLI-ZSTNOFJJSA-N 555.638 4.418 30 40 KIEB O=C1/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1nc(-c2ccccc2)cs1 100005816 QELLTOOAKOSLTK-QYQHSDTDSA-N 548.562 4.184 30 40 KIEB Cc1ccc(C)c(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 245229406 XBOCRAIWFRMMAC-PDANWPGASA-N 543.711 4.041 30 40 KIEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc1Br 408728869 VUKAGFRJGYDDMC-JDCXBEBJSA-N 539.451 4.126 30 40 KIEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1Cl 408934042 KWJWLEAREGPSEJ-HYIDZWCSSA-N 587.481 4.134 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(OCC#N)c(Cl)c4)c(=O)n32)cc1OCC 408942400 XRHWDXXGRLKORG-HIFDDZRDSA-N 588.469 4.025 30 40 KIEB COc1c(I)cc(-c2c(C#N)c(N)nc3c2CCCC3)cc1I 408979950 OVZBFDXIKINTLZ-UHFFFAOYSA-N 531.135 4.299 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC#N)c([N+](=O)[O-])c1 409273909 AADAPTGOQURAMG-UHFFFAOYSA-N 535.152 4.177 30 40 KIEB C#CCOc1ccc2ccccc2c1/C=c1\sc2n(c1=O)[C@H](c1cccs1)C(C(=O)OCC)=C(C)N=2 2154822 VMZWLESAOCBJJV-QKSFETHESA-N 514.628 4.025 30 40 KIEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3c(C)c(C)ccc3s2)cc1 12140826 NGUNYTHJQOUGEL-UHFFFAOYSA-N 512.701 4.484 30 40 KIEB COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc(-c5ccc(Cl)c(C(=O)O)c5)o4)c(=O)n32)c(OC)c1 53275963 XDUGJILQUZNCBC-LNXFQTKESA-N 579.030 4.453 30 40 KIEB N#Cc1ccc(C(=O)Nc2ccc([C@@H](O)[C@H]3COCC(=O)N3Cc3ccc(C(F)(F)F)cc3)cc2)cc1 67896799 DXBQUDNSAKCZMI-ILBGXUMGSA-N 509.484 4.290 30 40 KIEB biogenic,in-vitro CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 97960377 VGVHOSDLMFCIOC-VYBVFNFSSA-N 575.599 4.451 30 40 KIEB N#Cc1c(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@@H]3[C@H]3[C@H]4C(=O)N(c5sc6c(c5C#N)CCCC6)C(=O)[C@@H]4[C@H]23)sc2c1CCCC2 102352900 CJIAIVVTPCBNRM-AMSWTHHPSA-N 594.718 4.284 30 40 KIEB COc1cc(C(=O)ON2C(=O)[C@@H]3[C@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)cc(OC)c1OC 104205101 UIPLTUNJMRRVHM-JXDQDEQISA-N 580.031 4.231 30 40 KIEB COc1ccc(N(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 226012603 MZRWKDYBGYQYTP-UHFFFAOYSA-N 521.595 4.102 30 40 KIEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC 408779678 HLCVLGHKPQQONH-LICLKQGHSA-N 532.334 4.148 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(OC)c1OCc1ccc(C(=O)O)cc1 409071022 ICNMIMGMXDNWKM-BUVRLJJBSA-N 542.544 4.376 30 40 KIEB COC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409277117 ZGAOFMIBWQBSBN-AWEZNQCLSA-N 532.391 4.122 30 40 KIEB COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(N(C)C)cc2)C(C(C)=O)=C(C)N=3)ccc1OCc1ccccc1 409336857 WXJFNTZCYCZBIX-JLHDDXNDSA-N 553.684 4.478 30 40 KIEB C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(I)cc1C 409347529 QAXJGVKBHDQCHA-UHFFFAOYSA-N 547.422 4.038 30 40 KIEB O=C1NC(=Nc2ccc(Br)cc2)S/C1=C\c1ccc(OCC(=O)N2CCOCC2)c(Br)c1 409370083 KSMKIKTXDIQUCZ-UNOMPAQXSA-N 581.286 4.341 30 40 KIEB C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2cc(Br)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)c2ccccc21 409389765 RWDHNHDWXIJQFO-RITGCEONSA-N 622.541 4.252 30 40 KIEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(C)C)cc1OCC 9311865 LDDCNNUXLJASBF-NGAXIMOQSA-N 520.626 4.347 30 40 KIEB COc1ccc2[nH]cc(CCN/C(=N\S(=O)(=O)c3ccc(Cl)cc3)Nc3nc(C)cc(C)n3)c2c1 18063647 TUTMJORNCRFGKG-UHFFFAOYSA-N 513.023 4.226 30 40 KIEB C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2[C@]1(C)O 96023707 NBJMEEGTJUXGLI-UHVFENMYSA-N 502.692 4.354 30 40 KIEB biogenic C=CCOC(=O)C1=C(C)N=c2s/c(=C\C=C\c3ccccc3)c(=O)n2[C@@H]1c1ccc(OC(=O)c2ccco2)cc1 97946087 ZQCKPLQNTFLBPI-OGFRMTFRSA-N 552.608 4.442 30 40 KIEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCOC)cc1OCC 102538078 DZDNTOOPHGAGRR-BFLOGMOSSA-N 507.583 4.432 30 40 KIEB Cc1ccccc1/C=N/n1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1cccc(S(=O)(=O)N(C)C)c1 102959903 UFBRBJMGLJRPAU-OUJPWSEASA-N 547.662 4.221 30 40 KIEB C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 105339535 LFQZTKQDXLQIFF-QGZVFWFLSA-N 550.710 4.435 30 40 KIEB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(C)cc2)n2c(s/c(=C\c3cccc(OCC#N)c3)c2=O)=N1 408928263 YWGCZLMTVAXZRY-WHNPURCTSA-N 520.614 4.085 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccccc1OCc1ccccc1Cl 408955794 QVFZZQPMUDGARF-NJAOJLFESA-N 609.079 4.440 30 40 KIEB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccccc3C#N)c(I)c2)C1=O 409234561 NSKQXERZWRKSIQ-LPYMAVHISA-N 608.392 4.282 30 40 KIEB CCOC(=O)COc1c(I)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OCC 409298917 QFLQXORKRRDXDY-UHFFFAOYSA-N 614.234 4.295 30 40 KIEB CCOc1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)OC 1531245046 KUDXAKFZXLEOGT-IETDBYTCSA-N 561.389 4.413 30 40 KIEB C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)nc21 2751179 OJHZVCZFCZQGJO-UHFFFAOYSA-N 560.665 4.104 30 40 KIEB CCOc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc(Br)c1O 4119358 VFQJZTRTFOUPST-BUVRLJJBSA-N 504.433 4.165 30 40 KIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(OC)c(OC)c1 20219872 FUUYLNDKTDVYFM-XMMPIXPASA-N 508.571 4.379 30 40 KIEB COc1ccc(/C=N\Nc2nc(-c3cccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)c3)cs2)c(OC)c1 27022239 FZPABYGFSJFUKV-JYNDMEJPSA-N 516.645 4.071 30 40 KIEB CC(=O)OCC(=O)[C@@]1(OC(=O)c2ccco2)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C 58482375 QLQPPAYFRZDDSO-BJRLRHTOSA-N 545.028 4.194 30 40 KIEB in-vitro COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc(Br)c1O 97969616 INAPBVVANKDCBK-WNSKOXEYSA-N 568.424 4.352 30 40 KIEB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1 101307946 YXSLYWPIYKCFRQ-QHFRQTJGSA-N 594.553 4.187 30 40 KIEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl 101316060 AOTMBIZSQATWAM-ZKACAFABSA-N 550.283 4.436 30 40 KIEB COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)c(C(F)(F)F)c2)cc1 101316785 UMWZXILPNNJELR-UNNKNQQXSA-N 518.966 4.212 30 40 KIEB COc1ccc([C@@H]2N=C(N)N=C(SCC(=O)Nc3ccc(Cc4ccc(NC(=O)CSC5=NC(N)=N[C@H](c6ccc(OC)c(OC)c6)N5)cc4C#N)c(C#N)c3)N2)cc1OC 150426884 RKUMGIUWKNPNTO-JXLNJXQWSA-N 860.983 4.344 30 40 KIEB COc1ccc(C(=O)Oc2c(Br)cc(/C=N/Nc3ccc([N+](=O)[O-])cn3)cc2OC)cc1 408878974 DMZBKZXYAUIOER-BHGWPJFGSA-N 501.293 4.435 30 40 KIEB C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC 408921567 CSNNXCZOILCKTN-IGSWSUAKSA-N 662.933 4.465 30 40 KIEB CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(N)=O 409319204 BYBFKVSTPMGEDM-CYBMUJFWSA-N 627.277 4.422 30 40 KIEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl 32506248 CQAFHSFEPSHBLS-AUGDDYMYSA-N 506.930 4.342 30 40 KIEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC 97969487 STCQVQGQKFBOOP-KCWXNJEJSA-N 564.679 4.498 30 40 KIEB COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 101316913 FVPVQPAFTVFBEK-HMANYKETSA-N 518.966 4.212 30 40 KIEB CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC 102556570 FWWWINPYVICHIR-WGGXKBPPSA-N 580.678 4.179 30 40 KIEB COc1cc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)ccc1O 102872400 JHNDQHQYZVMMCY-QMMFTLRZSA-N 572.658 4.432 30 40 KIEB CCOC(=O)c1c(NC(=O)/C(C#N)=c2\s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2-c2ccc(C)cc2)sc2c1CCCC2 102963574 HGANSNYHKHIOSG-AFACRMQTSA-N 614.705 4.374 30 40 KIEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1Br 408727677 GAZTYTYMGPICLV-NLZIUFDSSA-N 569.477 4.134 30 40 KIEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Br)c1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 408753132 LOZAEFBAXCYZDU-SSDVNMTOSA-N 596.328 4.396 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1 408959298 ZCJPVILSCKISTD-QQOFJNBSSA-N 602.566 4.486 30 40 KIEB C#CCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OC(C)C)c(OC)c1)C(C(=O)OCC)=C(C)N=2 409029701 AKJSRFVSRYUWPH-QPJBPQEWSA-N 625.541 4.369 30 40 KIEB C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC 409086152 FYCDFHZRJXEFEK-OGRZUZBBSA-N 626.573 4.448 30 40 KIEB COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)ccc1OCC(=O)N1CCOCC1 409284104 SIHZFDBMFXYJAE-UHFFFAOYSA-N 566.536 4.211 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O[C@@H](C)C(=O)O 409311328 FWSTYYZOJLRWNO-ZDUSSCGKSA-N 517.336 4.144 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409366969 YRNXIBNEWKEWDF-CQSZACIVSA-N 500.968 4.248 30 40 KIEB COc1ccc(NC(=O)COc2ccc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)cc2OC)cc1 409379386 WPDLQWJHXPYNHQ-UHFFFAOYSA-N 502.567 4.422 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OCC)c(O[C@H](C)C(=O)OC)c([N+](=O)[O-])c1 1531278158 SCOFBOCTIGINPQ-WOLHVBPDSA-N 561.389 4.241 30 40 KIEB 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C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)cc1OC 408828516 NIXWLZSROXHHHO-FBHQFGEZSA-N 576.980 4.015 30 40 KIEB C=CCn1cc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)c2ccccc21 408949886 SMVCYBUVSDTLRQ-PLQXQRLBSA-N 534.037 4.211 30 40 KIEB COC(=O)COc1c(I)cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC 409068974 TXHMSOFKNIOMQR-LIMNOBDPSA-N 553.231 4.225 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O[C@H](C)C(=O)OC 409336704 UFGDWXBXHVKBOR-CQSZACIVSA-N 531.363 4.232 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(OCC(N)=O)c(OCC)c1 1531350920 DSWQNYIKBKWKSW-KKMKTNMSSA-N 627.277 4.251 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 2792819 WHEWDLNEIVFMHR-NIYFSFCBSA-N 522.554 4.163 30 40 KIEB CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)nc1-c1ccccc1 6147595 CUQGCXMDHDAWDK-UHFFFAOYSA-N 537.623 4.057 30 40 KIEB CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)c(Br)cc1OCC(=O)OC 59106059 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C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 408948307 FKVLJNYYPRDLAE-WSDLNYQXSA-N 557.515 4.306 30 40 KIEB C=CCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccccc1OC)C(C(=O)N(CC)CC)=C(C)N=2 409095325 AVCCBLAOTFANEB-ASSGYOTOSA-N 596.547 4.440 30 40 KIEB CCOC(=O)COc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409299258 PLPVCENOSNXVAO-UHFFFAOYSA-N 502.365 4.115 30 40 KIEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1OCC#N 409401589 DKRFZGUFSGBQLJ-UHFFFAOYSA-N 536.329 4.461 30 40 KIEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1OCC#N 1531382650 DKRFZGUFSGBQLJ-JFLMPSFJSA-N 536.329 4.461 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1ccc(C(=O)OC)cc1 2788528 TVNPZWCNNXNQHN-FQRUVTKNSA-N 505.567 4.033 30 40 KIEB O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3I)C(=O)[C@H]12 3190565 YQOQYFOESPMMKB-LQDNNDEMSA-N 505.311 4.041 30 40 KIEB biogenic O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl 32634919 HCIPAOYIGMVNMW-TUBZRUKKSA-N 504.939 4.039 30 40 KIEB C/C(=N/Nc1ncc(C(F)(F)F)cc1Cl)C1=NO[C@@H]2C(=O)N(N(C)c3ncc(C(F)(F)F)cc3Cl)C(=O)[C@H]12 100333389 GOIUNOMWUXHYAA-XAECGAHJSA-N 584.264 4.400 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 408728872 VVJVPRPBAOPRBK-ITNPZBTBSA-N 595.677 4.266 30 40 KIEB C=CCOc1c(Br)cc(Br)cc1/C=N\N[C@@H](O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC 408940844 CMBIQKQCGCQPCX-AJGOVQJNSA-N 682.366 4.297 30 40 KIEB C#CCOc1c(Br)cc(/C=C2/C(=O)N(c3ccc(OCC)cc3)C(=S)N2C)cc1OC 409033901 GAEJZNRIQHAFEB-UYRXBGFRSA-N 501.402 4.473 30 40 KIEB COC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409304018 IXRQGHAVSRICKL-UHFFFAOYSA-N 526.427 4.425 30 40 KIEB O=C(COc1c(Br)cc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccc(F)cc1 409408032 OOQDGAICPWPFMJ-BKOMJCAWSA-N 546.780 4.400 30 40 KIEB CC(C)(O)C(=O)O[C@]1(C)CO[C@@]23CC[C@]4(C)[C@](O)(CC[C@@H]5Cc6c([nH]c7cc(Cl)ccc67)[C@]54C)C2=CC(=O)[C@H]1O3 514288153 RPVALKVDXNGLQH-IYIZNWISSA-N 570.082 4.270 30 40 KIEB biogenic,in-vitro C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(C)C)cc1OCC 9311866 LDDCNNUXLJASBF-JLPDLQRYSA-N 520.626 4.347 30 40 KIEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCc1cc(=O)n2cc(Br)ccc2n1 23990198 XDNQWCXGSJIPNV-UHFFFAOYSA-N 514.405 4.114 30 40 KIEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc3ccccc3c2)S/C1=N/c1cccc(S(=O)(=O)N(C)C)c1 102962564 JIGPYNFINRPTMC-GYRUEZOASA-N 522.652 4.236 30 40 KIEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](Cc5ccc(O)cc5)C(=O)OC)CC[C@]4(C)[C@H]3CC[C@@]21C 118918493 NJUFAUPMRRDVBN-MNNWSXGLSA-N 562.707 4.292 30 40 KIEB CCN(CC)c1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 245319115 ZIXXGUMNSDGNAQ-FDXQAXPZSA-N 586.780 4.270 30 40 KIEB C#CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1I 408824035 GQGPEVHEXDTUQN-YJADQXIJSA-N 724.358 4.328 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OCC#N)ccc4ccccc34)c(=O)n2[C@H]1c1ccc(OCC)cc1 408825581 IRMXTKXMTOWERP-OXWVMCNISA-N 553.640 4.253 30 40 KIEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(I)c1OCC(=O)Nc1ccc(F)cc1 408929669 MIQKXTRUUCMPEG-MJCMWSLQSA-N 569.396 4.378 30 40 KIEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(I)c1OCC(=O)O 409069492 XXYNTZSAPASYRZ-HCGXMYGOSA-N 509.222 4.013 30 40 KIEB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)ccc1OCC#N 409163710 WSBLHELUEQUWFQ-WQRHYEAKSA-N 502.346 4.035 30 40 KIEB CCOC(=O)COc1c(OC)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409301520 BFQDZWIXWSWECD-UHFFFAOYSA-N 546.418 4.298 30 40 KIEB CCOC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O 409317066 OKQVHBBIYBGCSA-AWEZNQCLSA-N 531.363 4.405 30 40 KIEB CCOC(=O)COc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1I 409400715 AOLCZHUWSOKRLR-UHFFFAOYSA-N 553.356 4.492 30 40 KIEB COC(=O)c1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3cc5ccc(OC)cc5n(C)c3=O)CC(=O)O4)C2=O)cc1 1081802691 WQCRWWRFAYILGD-PXYXSCDOSA-N 537.524 4.391 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@H]1c1ccc(F)cc1 8399719 UEHRRBNEGHUERN-ZDGAQAAHSA-N 513.550 4.069 30 40 KIEB COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc(Cc2ccc3c(c2)OCO3)c1C 97963310 AZZUNXOXFXJUCV-UHFFFAOYSA-N 594.671 4.233 30 40 KIEB CC(C)(C)c1ccc(C2CC(=O)C(=CNCCN3CCN(C(=O)Nc4ccccc4)CC3)C(=O)C2)cc1 100424912 SNTHJFSECFFVEB-UHFFFAOYSA-N 502.659 4.323 30 40 KIEB CCCCOc1cccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 101310430 KXNIKFUGHBLJRN-VFVLKVLPSA-N 509.049 4.199 30 40 KIEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@H]3c3cccnc3)cc2)c1 102707941 RWMIEWDBQFDJSX-TXTDGAROSA-N 527.621 4.113 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccccc4C#N)c3)c(=O)n2[C@H]1c1ccc(F)cc1 408815741 UJZJKMNELDUQHP-FUFNRSNVSA-N 553.615 4.388 30 40 KIEB O=[N+]([O-])c1ccc(N/N=C/c2cc(Br)ccc2OS(=O)(=O)c2ccccc2)c([N+](=O)[O-])c1 408890919 IKIVWEOSDDIEFT-CIAFOILYSA-N 521.305 4.479 30 40 KIEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OCC 409105794 KQCIUWWDWWDFCP-NNAGEYCMSA-N 591.730 4.084 30 40 KIEB CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(N)=O 409319205 BYBFKVSTPMGEDM-ZDUSSCGKSA-N 627.277 4.422 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1 1531255772 OJYHDLLSQCTZCB-VMJBBSNPSA-N 606.861 4.354 30 40 KIEB C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC 2159087 KLCQASWBMISHIW-NLZIUFDSSA-N 555.027 4.002 30 40 KIEB O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccc(Br)c2)/C1=C(\O)c1cc2ccccc2o1 101101123 IDQFCLSUUORSRY-ZHHPLPSFSA-N 525.399 4.339 30 40 KIEB N#Cc1ccccc1NC(=O)[C@@H]1SC(NCCN2CCOCC2)=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)C1=N 102931777 STOCXTIXHNGDAS-JOCHJYFZSA-N 593.031 4.076 30 40 KIEB COc1c(I)cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1I 408592605 MUXPSPMMUPZMKD-QGMBQPNBSA-N 538.079 4.363 30 40 KIEB COc1c(I)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1I 408931135 HPICHQVCNOEYGT-CIAFOILYSA-N 548.162 4.492 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCc3ccc(C#N)cc3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409043760 ZLKSLOKDYMWHMJ-FSPONLMBSA-N 667.740 4.199 30 40 KIEB C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OCC 409098621 OLCGXMDKPKGZAW-XKGHIZKOSA-N 594.133 4.176 30 40 KIEB COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)O 409286021 YJOXKDXCSTWPPS-UHFFFAOYSA-N 544.476 4.081 30 40 KIEB COC(=O)COc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409304932 MFIKZPPUBUXDNZ-UHFFFAOYSA-N 526.427 4.425 30 40 KIEB CCOC(=O)COc1c(I)cc(/C=C2\SC(=N)[C@@H](c3nnc(CC)s3)C2=O)cc1OCC 409333019 ARAFHGXXLXJLAO-IDJOFDSPSA-N 587.461 4.464 30 40 KIEB COC(=O)[C@@H](C)Oc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 1531209989 RGIBHBIZAIESSF-CWYRIDLXSA-N 516.392 4.288 30 40 KIEB C=CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 8438336 MWVQAZCJDLVLHI-OWXSRONMSA-N 569.079 4.424 30 40 KIEB COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc(Br)c1O 97953914 JMESYVNMCQAWQL-RCDICMHDSA-N 545.430 4.017 30 40 KIEB Cc1ccc(Cl)cc1N1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 101303604 PKYKWJSORXAJKI-HOURNZRESA-N 564.129 4.386 30 40 KIEB Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Br)cc2)cnn1-c1ccccc1 102504927 RHRAAGQDBLOANB-ZHHPLPSFSA-N 523.431 4.317 30 40 KIEB COc1cc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2CCN2CCOCC2)ccc1O 102510135 QTVHQVJWPRANHV-WGGXKBPPSA-N 558.631 4.042 30 40 KIEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC 102864722 PMFGOTAGIRNSPS-DFXXOVSGSA-N 552.668 4.191 30 40 KIEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(CC)CC)ccc1O 102929691 RPEUHWPKDKMHCQ-IOUQRVAPSA-N 508.615 4.268 30 40 KIEB CCC(=O)OCC(=O)[C@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@@]21C 137308551 YXTPQNBZOYQVJP-SYVNMNFWSA-N 565.501 4.243 30 40 KIEB N#Cc1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(/C=N/N4C(=O)[C@H]5[C@H]6C=C[C@@H]([C@H]7C[C@H]76)[C@H]5C4=O)(c4ccccc43)[C@@H]2C1=O 409035448 JTWAYCCAWJNFOO-XUTQXSMRSA-N 590.639 4.148 30 40 KIEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1 409131079 LRNURZWORDSPBS-UHFFFAOYSA-N 528.428 4.199 30 40 KIEB O=C1[C@@H]2C3c4ccccc4C(/C=N/N4C(=O)[C@@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)(c4ccccc43)[C@@H]2C(=O)N1Cc1ccccc1 409142663 BINZGENIEDSBFP-CIDSERGFSA-N 553.618 4.026 30 40 KIEB C#CCOc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@@H](c1ccc(C)c([N+](=O)[O-])c1)C(C(=O)OCC)=C(C)N=2 409177595 CMSGVAHFJCHWCM-RGFRMHDHSA-N 567.623 4.180 30 40 KIEB CCOC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409276445 RGVQJZCWAQCTLA-UHFFFAOYSA-N 517.336 4.015 30 40 KIEB CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)NC(=O)CCCCCc1ccc([N+](=O)[O-])c2nonc12 2061000472 XYGMFUIHENMQPG-KJAWEOFOSA-N 722.877 4.153 30 40 KIEB COCCn1c(C)cc(/C=c2\sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc24)C(C(C)=O)=C(C)N=3)c1C 2174849 SRPPXNIGKNZPDP-KYRGTEIWSA-N 529.662 4.051 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc(OC)cc2)nc1C 9360666 HXTPPGUCTCHSNP-ASSNKEHSSA-N 520.563 4.353 30 40 KIEB COc1cccc(NC(=O)C[C@H]2S/C(=N/S(=O)(=O)c3ccc(C)cc3)N(C3CCCCC3)C2=O)c1 33364237 CCLUIAUPAFEDNQ-SIHNDCSESA-N 515.657 4.354 30 40 KIEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)c(OC)cc1Br 169692371 COXGWAZPXVSFKV-DLQQFWPKSA-N 582.513 4.376 30 40 KIEB C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OC)c3)C2=O)cccc1OC 408535814 WUUYAWIUEMCHTE-ODLFYWEKSA-N 516.959 4.375 30 40 KIEB COc1cc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCCC3)[nH]2)ccc1OC(=O)c1ccccc1 408724035 CRRNMIVFYMXFKO-VUTHCHCSSA-N 509.570 4.311 30 40 KIEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1OC 408769754 OMBCIODUOVATJU-VPVLBGOXSA-N 661.958 4.252 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCc2cccc([N+](=O)[O-])c2)c(OC)c1 408959340 ZIYMXFANDJSRCA-CFXZTRMJSA-N 684.102 4.356 30 40 KIEB COC(=O)[C@@H](C)Oc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1OC 409275700 LKNQQQTVAUELQG-CQSZACIVSA-N 516.392 4.288 30 40 KIEB C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cccc(C(=O)OCCC)c1 409356897 HDSXFVNXWNDCEE-UHFFFAOYSA-N 507.616 4.000 30 40 KIEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccc(Cl)cc3)oc12 8817840 WOFNMLPETZUGMU-QHCPKHFHSA-N 510.974 4.395 30 40 KIEB Cc1ccc(S(=O)(=O)/N=C2/S[C@@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2C2CCCCC2)cc1 36629326 NTZDSIANLCLCQH-BPMVYWJCSA-N 503.621 4.484 30 40 KIEB CC(=O)NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2F)cc1 100257839 MCLDMRHCGSKQII-JOCHJYFZSA-N 528.945 4.087 30 40 KIEB O=C(O)CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 102878584 RZGUOXCNJFBAIT-YDJIHCHBSA-N 517.332 4.424 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2cccc(OC)c2)nc1C 102881134 VALSNQBYWFCEQY-YDJIHCHBSA-N 508.552 4.190 30 40 KIEB CCOCCCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N\c1ccc(F)cc1F 102909175 UFUWWWVLRZPERM-SDZWUPGVSA-N 522.530 4.269 30 40 KIEB COc1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc(Br)c1O 408930438 XCIHDSHUQIQXAZ-ZOVWXIRQSA-N 504.406 4.234 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(C)n(-c2ccc(I)cc2)c1C 408948544 KQVCUJZYBOZJHC-OIRHUVTHSA-N 687.535 4.219 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc3c(c2)OCO3)c(Br)c1 408959332 ZGRITFKGQTZZEB-NUVDSLEBSA-N 697.539 4.277 30 40 KIEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccc([N+](=O)[O-])c3O[C@@H](C)C(=O)O)cc12 409296746 RFZWOEJOQASJDT-HNNXBMFYSA-N 528.477 4.461 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c(Br)c1 409334761 MXOBZWVTVKEOTE-UHFFFAOYSA-N 606.315 4.384 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)[C@H]1c1ccc(O)cc1 524730283 DFDXHUMZWUQPBZ-DREWKAQPSA-N 539.968 4.074 30 40 KIEB biogenic COc1cc(/C=N/NC(N)=S)cc(I)c1OCCOc1ccc(C(C)(C)C)cc1 59222163 FMZKUXZBAPUFDU-ZMOGYAJESA-N 527.428 4.222 30 40 KIEB CC/N=C1\S/C(=C\c2cc(I)c(OCC#N)c(I)c2)C(=O)N1CC 408855963 OYWNWPUADZVYCD-MEHLXETNSA-N 567.190 4.110 30 40 KIEB COc1cc(/C=C2\SC(=Nc3cccc(C)c3C)NC2=O)cc(I)c1OCC(=O)O 408903848 AGNPHVLDAHOQPP-MFOYZWKCSA-N 538.363 4.272 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(OC(C)=O)c(OC)c1 649162 BOTSUFUXGCYPAL-UZTOHYMASA-N 521.566 4.172 30 40 KIEB CCNC1=C(C(=O)c2ccccc2)N(CC(=O)c2ccc(Br)cc2)S(=O)(=O)c2ccccc21 6038726 RDYOWQUXTOFILH-UHFFFAOYSA-N 525.424 4.497 30 40 KIEB COc1cccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccc(Cl)cc3Cl)n(-c3ccccc3)c2=O)c1 101224617 YRAZYQBPLSWREG-HHGFJZNKSA-N 522.413 4.356 30 40 KIEB CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCc1ccc([N+](=O)[O-])c2nonc12 263583644 PTXLUNVZYVDQDH-BGTJQYBSSA-N 969.180 4.318 30 40 KIEB CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc(I)c1OCC(=O)OC 408792951 CIHGEJKLHSVRCH-GQAVQUARSA-N 596.399 4.174 30 40 KIEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OCC)cc1 409112323 FVIZMSVQGGCKGZ-UHFFFAOYSA-N 507.612 4.144 30 40 KIEB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccc(I)cc2)c2ccccc12 409225395 QDJUNPLPALWWIJ-RXWXGYQWSA-N 521.358 4.435 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)N2CCOCC2)c(OC)c1 409290171 REAVVQQXOWKOTE-UHFFFAOYSA-N 622.314 4.002 30 40 KIEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Br)c(OCc2ccc(F)cc2)c([N+](=O)[O-])c1 409409265 UWBWYRRMIWHRKR-HZVDNRATSA-N 514.307 4.216 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 524730231 AJCOWDKRKHEWPH-XGQYCRAXSA-N 614.047 4.394 30 40 KIEB biogenic COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1cc3cccc4c3n(c1=O)CCC4)C2=O 524731346 UEBQTAKGMKBZDV-GPLMECSSSA-N 575.017 4.099 30 40 KIEB biogenic C/N=C(\NC)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(=N/C)NC)c(OC)c3)c(Cl)c2)cc1OC 4743364 FDVTWXNSLRVSGZ-UHFFFAOYSA-N 551.047 4.053 30 40 KIEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCc3ccccc3)c(OC)c2)c1 102702423 VWGWHNRRXPDHHL-UUALVTFQSA-N 516.594 4.266 30 40 KIEB CC/N=C1/S/C(=C/c2cc(Br)c(OCC(=O)OC)c(Br)c2)C(=O)N1CC 408928704 DSCDNJYRWDTPQC-GDVPXNOZSA-N 506.216 4.076 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(OCc2ccc(C(=O)O)cc2)c(OCC)c1 408945537 HSWMLAFWRNFSRZ-FNTKOXOASA-N 788.592 4.488 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 408946856 IUANXMPRNOIKNW-BSIOPWIUSA-N 775.553 4.308 30 40 KIEB C#CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)cc1OC 409083201 VAMYXKNWPVLXBD-LYRGBEMXSA-N 723.383 4.195 30 40 KIEB COC(=O)[C@@H](C)Oc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 409277928 CFXBFUZHBVLFSY-CYBMUJFWSA-N 531.363 4.187 30 40 KIEB C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1 409404403 KZYXWPBGMBHCJJ-OTLGMJNYSA-N 501.539 4.442 30 40 KIEB C[C@@H]1C[C@@]2(O[C@H]3C[C@@]4(C)[C@@H]5CC[C@H]6C(C)(C)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)CC[C@]6(C)[C@]5(C)CC[C@]4(C)[C@@H]31)O[C@H](O)[C@]1(C)O[C@H]21 2060990664 UJEUUZOTIVXLHG-RPDXOMLOSA-N 634.851 4.123 30 40 KIEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2cccnc2)nc1C 16741330 SFNOOEAMZICSIC-QKKBWIMNSA-N 517.563 4.296 30 40 KIEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]3c2ccc(C(F)(F)F)cc2)cc1OC 18200433 NFSYKTFBSDOVIA-JLTOFOAXSA-N 513.472 4.057 30 40 KIEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1 97939977 XMCHTRMSQLMDHD-WNSKOXEYSA-N 528.583 4.312 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccc(OC)c(OC)c2)nc1C 98047145 IZQCSKGOCPVLRC-HXUWFJFHSA-N 524.551 4.047 30 40 KIEB C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 223521736 ZUQLWRRZNIDPOB-HKBQPEDESA-N 575.731 4.485 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cn(Cc2ccccc2)c2ccccc12 408959091 YGNBUEHXLQTZFX-YWCACQKHSA-N 597.672 4.210 30 40 KIEB C=CCOc1cc(Br)c(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC 409030682 FFJDOBBQCKRFMY-IGSWSUAKSA-N 569.477 4.134 30 40 KIEB O=C(O)CN1C2=C(C(=O)CCC2)C(c2cc(Br)c(O)c(Br)c2)C2=C1CCCC2=O 409037973 ZAVTYRNQNCFRNO-UHFFFAOYSA-N 525.193 4.415 30 40 KIEB C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OC)c(Br)c1)C(C(=O)OCC)=C(C)N=2 409092328 ULCGEAVLAGNRHT-NLZIUFDSSA-N 569.477 4.134 30 40 KIEB CCOC(=O)COc1c(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC 409287463 VNRDNQCARVYYHV-UHFFFAOYSA-N 553.207 4.063 30 40 KIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)cc1 8859730 DIRMURGRDFDKLV-SANMLTNESA-N 508.615 4.173 30 40 KIEB O=C1C(/C=N\c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)N(c2ccccc2)N1c1ccccc1 104194039 KYWBWBIBTZPDNV-PKAZHMFMSA-N 517.592 4.257 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C 109034057 MGXFYNUVAQXMDK-HSZRJFAPSA-N 509.632 4.339 30 40 KIEB CC[C@]12CN3CCc4c([nH]c5ccccc45)[C@](C(=O)OC)(c4cc5c(cc4OC)N(C)[C@H]4[C@@]56CCN5CC=C[C@](CC)([C@@H]56)[C@@H](OC(C)=O)[C@@]4(O)C(=O)OC)C[C@@H](C3)[C@H]1O2 253701727 LPGWZGMPDKDHEP-WRFNIRSPSA-N 808.973 4.007 30 40 KIEB C#CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@@H](c1cc(OC)c(OC)cc1Br)C(C(=O)OCC)=C(C)N=2 408770232 UYPCHVBQLQHMJE-VPVLBGOXSA-N 631.932 4.243 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OCc2cccc(Cl)c2)c1 408958469 VXCYIMNLLPYTNL-CXULKPBBSA-N 609.079 4.440 30 40 KIEB CC12c3ccccc3C(C=O)(c3ccccc31)[C@@H]1C(=O)N(c3ccc(I)cc3)C(=O)[C@@H]12 408994965 JZVCUULPYDWPSU-UXJBYQTMSA-N 519.338 4.215 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(O[C@@H](C)C(=O)O)c([N+](=O)[O-])c1 409305643 WILZUIWNPOLVPS-ZDUSSCGKSA-N 547.362 4.153 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1 409312917 OJYHDLLSQCTZCB-HNNXBMFYSA-N 606.861 4.354 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O 409333970 GJZBTENGJSBDQU-QTTRZTASSA-N 578.687 4.038 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1O[C@H](C)C(=O)O 1531264510 AAVJQYJADAGSCM-QBUCDHFLSA-N 517.336 4.315 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)OC)c(OC)c1 1531296765 SXGBCJAORZOCSX-SVLFYUKMSA-N 532.391 4.124 30 40 KIEB C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)c1 16682362 XGUPESQEJBZDBA-KDSDTBODSA-N 518.635 4.150 30 40 KIEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](CCSC)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 59485604 HLVVXQCDJZNGQM-YPYAEJBYSA-N 516.704 4.009 30 40 KIEB CC(=O)Nc1ccc(/C=c2/s/c(=C(C#N)\C(O)=N\c3c(Cl)cccc3Cl)n(-c3cccc(S(=O)(=O)N(C)C)c3)c2=O)cc1 97981695 ULLJGEYINJQISY-SZSKPTEPSA-N 656.573 4.206 30 40 KIEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl 101316101 TVFAYXHTEIACPD-JLBSRVSVSA-N 517.829 4.086 30 40 KIEB CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=N/NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 112371304 YBVIKHKBXOZYRH-APZAJIBASA-N 575.801 4.145 30 40 KIEB Cc1cccc(C)c1NC(=O)/C(C#N)=c1/s/c(=C\c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c(=O)n1-c1ccccc1C(F)(F)F 159358590 KRWQRPMURCKTKU-CFNRXMMPSA-N 649.651 4.421 30 40 KIEB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCN(C)C2 408581949 JYRPAHISEPBGFM-UHFFFAOYSA-N 503.053 4.182 30 40 KIEB C=CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1OC 408770583 ZEZKJICJCFHJCF-FNGUVFISSA-N 531.055 4.087 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)c(OCC(=O)O)c(OC)c1 408842811 KZUVQJGRZXJDHB-FQEVSTJZSA-N 528.355 4.053 30 40 KIEB COC(=O)COc1c(Br)cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc1OC 408928942 MDVDZGLVTRNLDI-HLUWJQTDSA-N 576.469 4.080 30 40 KIEB COCCN1C(=O)S/C(=C/c2cc(I)c(OCc3ccccc3C#N)c(OC)c2)C1=O 409127572 DFUUODCVVQQZSW-YBFXNURJSA-N 550.374 4.433 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)OC 409316285 PRGCGYSZZKRREQ-ZDUSSCGKSA-N 517.336 4.015 30 40 KIEB COc1ccccc1OCCN(C)C(=O)c1csc(Nc2cccc(C3CCN(CC#N)CC3)n2)n1 585294723 UYGQEDPETFZLEU-UHFFFAOYSA-N 506.632 4.144 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc(OC)c1OCC(=O)N1CCOCC1 1531236140 QRQSCKMWQOOXSZ-CCVNUDIWSA-N 622.314 4.002 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(OC)c(OC)c1OC 2072847 ZJFVJKXPJMPZQD-CRICUBBOSA-N 523.582 4.264 30 40 KIEB Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]3CON(C)[C@@H]32)cc1 5518011 FEZZWXSEGZLVOO-ABTFIVDISA-N 509.624 4.115 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC 20265150 SWXCYKLGZHVGKQ-DEOSSOPVSA-N 515.006 4.048 30 40 KIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OC)c(OC)c2)c(C)c1 24081257 NOTAZYNDNYQXNV-AREMUKBSSA-N 508.615 4.497 30 40 KIEB CC[C@@H](C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O 70692113 NQOFOEVDLXISMR-XPVJYEFNSA-N 601.737 4.328 30 40 KIEB biogenic CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc(Br)c1O 97939719 YDVYJVMSOKSNOX-LPLGYCIKSA-N 582.513 4.463 30 40 KIEB COc1ccc(C2=C/C(=N/c3c(C)n(C)n(-c4ccccc4)c3=O)C(=O)N2Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 100126405 YJZPVXSABGSLOM-FAJYDZGRSA-N 569.534 4.292 30 40 KIEB COc1ccc(-c2csc(C3=C(N)N(c4cccc(I)c4)CC3=O)n2)cc1OC 101539964 LCDDJDJIWZWOKB-UHFFFAOYSA-N 519.364 4.149 30 40 KIEB COc1ccc(Br)cc1/C=N/NC(=S)N=P(N1CCOCC1)(N1CCOCC1)C(C)(C)C 102934681 ZXFRJSLWZKRRCJ-XQNSMLJCSA-N 546.472 4.160 30 40 KIEB CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1/N=C/c1c(C)nn(-c2ccccc2)c1Cl 102938861 OJNUGWNAFTYJOR-OVVQPSECSA-N 516.067 4.452 30 40 KIEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OCC(=O)Nc1ccccc1 408910607 KXQBSVDVQRYPRV-MYKKPKGFSA-N 500.309 4.224 30 40 KIEB CCOC(=O)COc1cc(Br)c(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1OC 408964900 IKICJBOTVPFHGC-VXLYETTFSA-N 521.389 4.300 30 40 KIEB C#CCOc1c(I)cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC 409173306 OTIPFYZACDMHJM-GZTJUZNOSA-N 522.726 4.453 30 40 KIEB CCOC(=O)[C@H](C)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409294439 MFOGWKMEWVHJLV-NSHDSACASA-N 537.754 4.242 30 40 KIEB COc1ccccc1-n1c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C#N)c2nc3ccccc3nc21 8744267 QOGIUWCGHKQQGD-UHFFFAOYSA-N 500.496 4.163 30 40 KIEB COc1ccc2c(CCN/C(=N\C(=O)/C=C/c3ccc(OC)c(OC)c3)Nc3nc(C)cc(C)n3)c[nH]c2c1 8758486 AKTZKGWNVNOSME-YRNVUSSQSA-N 528.613 4.441 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 10001904 DHASANHNXRSLPP-UHFFFAOYSA-N 509.632 4.266 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 33658725 BJHLDKQKRLUSBO-QHCPKHFHSA-N 509.632 4.339 30 40 KIEB COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)cc(Br)c1O 97952648 IITCKRRYAXUWGQ-OAQYLSRUSA-N 542.338 4.306 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1 408959362 ZKKSHWUVKCEOSC-CJJKPCLPSA-N 614.011 4.029 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCCOC)=C(C)N=3)cc(OCC)c1O 409013995 LMVJUVKCKQGNDL-RYOBIWAXSA-N 592.714 4.045 30 40 KIEB CCOc1cc(C=Nn2c(CC)nc3ccccc3c2=O)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1 409135302 UGQIABNAMPGKOP-UHFFFAOYSA-N 531.565 4.485 30 40 KIEB O=c1c2ccccc2nc(O)n1N=Cc1cc(I)c(Oc2ccc([N+](=O)[O-])cn2)c(I)c1 409344937 JPWAVGCNFKGGTJ-UHFFFAOYSA-N 655.146 4.289 30 40 KIEB CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)c(Br)c(Br)c1OCC#N 2086184 IAENJBFOWWCJCZ-GDNBJRDFSA-N 579.201 4.188 30 40 KIEB COc1cc(/C=C/C(=O)OCc2ccc(C#N)cc2)cc(S(=O)(=O)N2CCc3ccccc32)c1OC 3259167 ORCREERIKOBDPZ-VAWYXSNFSA-N 504.564 4.083 30 40 KIEB N#Cc1cccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@H](OC(=O)Nc5cccc(C(F)(F)F)c5)CO[C@H]34)n2)c1 5434070 YDPVFMWADLCBHX-DXBBTUNJSA-N 511.460 4.229 30 40 KIEB biogenic,in-vitro Cn1c(=O)c2c(nc(N/N=C/C(Br)=C/c3ccccc3)n2Cc2cccc(Br)c2)n(C)c1=O 53276013 JRIIKQZODICBAH-ATILKXIVSA-N 572.261 4.078 30 40 KIEB CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)c([N+](=O)[O-])c1 102983398 UDLPJQAOLARMML-KOEQRZSOSA-N 544.659 4.031 30 40 KIEB C=CCSc1nnc(NC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)s1 224747425 OVPCZXTVOYOHMR-UHFFFAOYSA-N 507.638 4.021 30 40 KIEB C#CCOc1ccc(Br)cc1/C=C1/C(=O)NC(=O)N(c2ccc(Br)cc2C)C1=O 408899799 QKUFCCARLBSOBH-WJDWOHSUSA-N 518.161 4.198 30 40 KIEB C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)cc1OC 409045098 HQVVWZBBLZBKDC-QPJBPQEWSA-N 581.090 4.261 30 40 KIEB O=C1[C@H]2[C@H](C(=O)N1Cc1ccccc1)C1c3ccccc3C2(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c2ccccc21 409222416 CRZULAWBNKGBGV-ZTHWRRNBSA-N 567.645 4.416 30 40 KIEB CCOC(=O)COc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531170330 GFSQIGQAYBAUOQ-ROTLSHHCSA-N 531.363 4.189 30 40 KIEB C=CCn1c(SCc2c(C(=O)OC)sc(N)c2C(=O)OC)nnc1-c1ccc(Br)cc1 3393542 SVQOGGRRFIZAGR-UHFFFAOYSA-N 523.434 4.403 30 40 KIEB Cc1ccc(NC(=O)/C(C[C@H]2Nc3c(ccc4c3C(=O)c3ccccc3C4=O)N[C@H]2O)=N/NC(C)(C)C)cc1 5733201 BZOOJFDLDUNIBX-KUSHMYFVSA-N 525.609 4.068 30 40 KIEB COc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 6906809 RKMGJRKPEAVNEU-VUTHCHCSSA-N 560.615 4.434 30 40 KIEB Cc1ccc(S(=O)(=O)NN=C2[C@H]3CC=CC[C@@H]3C(=NNS(=O)(=O)c3ccc(C)cc3)[C@@H]3CC=CC[C@H]23)cc1 8659418 JWLBJYRHQFHKIF-ASDGIDEWSA-N 552.722 4.451 30 40 KIEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)cc1 9175886 PBBLVIOPFIEUNE-ONQGDUAMSA-N 522.642 4.405 30 40 KIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(OC)c(OC)c1 20394098 DXFAFCYHFKAWQY-QYBDOPJKSA-N 508.615 4.337 30 40 KIEB Cc1cc(I)ccc1/N=C/[C@H]1C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O 408743384 WEZVFULRPJSOMY-SLSPDHCBSA-N 542.196 4.129 30 40 KIEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(I)c1OCc1ccc2c(c1)OCO2 408751007 VIQFIXHTNOURFF-OPVMPGTRSA-N 548.293 4.357 30 40 KIEB CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1 408888896 CNHOSCOPUANJOY-BUVRLJJBSA-N 553.456 4.236 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 408948453 KHHYUXDNBHERAU-QBJCGTOJSA-N 728.553 4.465 30 40 KIEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc3c(cc2Br)OCO3)C1=O 409055135 WJSHBXACYATEDN-MFOYZWKCSA-N 502.342 4.039 30 40 KIEB CCOC(=O)COc1c(I)cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1OCC 409076060 XFTQWFJMCUMPPW-YCPBAFNGSA-N 537.276 4.492 30 40 KIEB C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc1Cl 409131560 JUHBLGATTXUKKI-LICLKQGHSA-N 517.365 4.465 30 40 KIEB C#CCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)cc1I 409207284 RFONBYQIBVJDOQ-GPILYODUSA-N 625.222 4.286 30 40 KIEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(I)c1OCC#N 409300218 XWGPABPVBMOCIJ-UHFFFAOYSA-N 567.181 4.255 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1ccc(C(C)C)cc1)C2=O 524730329 FLZGLVJCIGHCAX-QUOLKZGZSA-N 606.075 4.313 30 40 KIEB biogenic COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCc2cnc[nH]2)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C 1547212431 UEVZRNJQCMRJAP-WRVJEFQNSA-N 624.046 4.077 30 40 KIEB biogenic CCOC(=O)[C@@](NC(=O)c1ccc(F)cc1)(Nc1nc2ccccc2nc1C(F)(F)F)C(F)(F)F 5225858 QICLERCCDFMZTO-IBGZPJMESA-N 504.362 4.451 30 40 KIEB biogenic CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2O)[C@H]1c1cccc(OC)c1 20309301 WNIZXLKFVHUYIQ-OAQYLSRUSA-N 503.393 4.083 30 40 KIEB COc1ccccc1[C@H]1[C@]2(C#N)CN(C3CCCC3)C[C@]1(C#N)C1=NCN(C3CCCC3)CN1C2=S 101463960 ZGGYDPSTKNDRMF-KGPYPHOUSA-N 502.688 4.272 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C 102881976 XPJNNJMRQLKXRW-NHFXJNLRSA-N 508.552 4.272 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C 102932352 FALQKKGZOQABED-LFVOPCPISA-N 507.524 4.471 30 40 KIEB C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 146064152 QXRSDHAAWVKZLJ-WSWFRRQFSA-N 507.693 4.478 30 40 KIEB biogenic C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(C)n(-c5ccc(C(=O)O)cc5)c4C)c(=O)n32)cc1 408855127 DRXULXDLRFKUAN-LAUBZIAYSA-N 597.693 4.469 30 40 KIEB COc1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(/C=N/N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)(c4ccccc43)[C@@H]2C1=O 409039800 SEWREQNIDFDOHM-HSAUHSGUSA-N 569.617 4.039 30 40 KIEB C=CCN1C(=O)N/C(=C/c2cc(I)c(OCc3cccc([N+](=O)[O-])c3)c(I)c2)C1=O 409136119 SHUYBKCYJCKLSU-LICLKQGHSA-N 631.164 4.462 30 40 KIEB CCOC(=O)COc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1OC 409277420 AWAGJQVMAMXMSZ-UHFFFAOYSA-N 516.392 4.289 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(=O)OC(C)C 409297453 KQXKZWWNDHGUMP-UHFFFAOYSA-N 515.408 4.000 30 40 KIEB COC(=O)C[C@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1cccc(O)c1 524731021 GXEFTNRGHRTTHR-PTEODDATSA-N 516.930 4.145 30 40 KIEB biogenic CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OC(C)=O)c([N+](=O)[O-])c1 1531291483 PUTDDQORKJFVID-WYMPLXKRSA-N 517.336 4.226 30 40 KIEB C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC 2159079 KLCQASWBMISHIW-WLGHQHAYSA-N 555.027 4.002 30 40 KIEB COCCN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)OC)c(OC)c2)S/C1=N\c1ccccc1 8400591 IREXWIXDZSWWKS-UNOWLLLOSA-N 535.416 4.260 30 40 KIEB CCN(CC)C(=O)[C@H]1CCCCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(Br)cc1 33355355 QYRRABZJVGSMMN-NSRYLYFRSA-N 566.478 4.215 30 40 KIEB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)O/C(=N\C1CCCCC1)NC1CCCCC1 33575150 QNWZESYDYYCPCQ-UHFFFAOYSA-N 503.640 4.034 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)nnc1-c1cc(Br)ccc1O 408534411 SGTMKRSOIMAEKM-UHFFFAOYSA-N 508.329 4.377 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(OCc2cccc([N+](=O)[O-])c2)c(OC)c1 408957922 UOSNHYYGYFXJGJ-KKVRIENKSA-N 775.553 4.308 30 40 KIEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 409182190 JAKBRFXPCIJZNS-ATRSISNSSA-N 565.629 4.276 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O[C@@H](C)C(=O)OCC 409333872 KCBXMZGBKHBCHJ-AWEZNQCLSA-N 531.363 4.232 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccccc1OC 409367004 ZQTNJKRKMYQXSH-UHFFFAOYSA-N 506.415 4.440 30 40 KIEB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1OCC(=O)Nc1ccccc1 409398243 CEYZALLEDWDSFJ-HAHDFKILSA-N 559.575 4.304 30 40 KIEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(OCC(=O)O)c(I)c1 1531136187 ZSQLQZKMCUOZBX-VROXFSQNSA-N 584.208 4.407 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OCC)c(OC)c1 1531229999 NLMLBTWXZKJGPU-VULFUBBASA-N 516.392 4.334 30 40 KIEB CCOC(=O)C1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)s1 3619667 GRRYFINCONOXMF-HXUWFJFHSA-N 580.526 4.138 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3)C2)[C@H]1c1cnc2ccccc2n1 13882237 OJOJGAAXHLLCTB-YZYNAAERSA-N 511.578 4.344 30 40 KIEB COc1ccc(/N=C2/S[C@H](CC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])C(=O)N2Cc2ccco2)cc1 96400512 ZTLIXCMZKQMOEW-JOWZZTKRSA-N 510.528 4.366 30 40 KIEB CCN1C(=O)C[C@H](C(=O)Nc2ccc(I)cc2)S/C1=N/c1ccc2c(c1)OCO2 100105730 KKLLGKQEXSOYID-LRWZUSMTSA-N 523.352 4.000 30 40 KIEB Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cnn1-c1ccccc1 102536257 FMBSNULUKHFHOT-DFXXOVSGSA-N 528.653 4.448 30 40 KIEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 102644056 RUJFDJFCVACWIU-TVKWNQJWSA-N 554.643 4.343 30 40 KIEB CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(CC)CC)ccc1O 102929698 RPEUHWPKDKMHCQ-XCSSDTEYSA-N 508.615 4.268 30 40 KIEB Cc1cc([N+](=O)[O-])ccc1N=C1NC(=O)/C(=C\c2cccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)S1 408751732 AUDWMSPYLFMRSG-FYJGNVAPSA-N 540.535 4.471 30 40 KIEB C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1cc(OC)c(OC)cc1Br)C(C(=O)OCC)=C(C)N=2 408770236 VBZDJKGFGQVYOM-YXDQGSNCSA-N 599.503 4.143 30 40 KIEB CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc(I)c1OC 408789151 OFMABEJIBQVMGI-LJQANCHMSA-N 531.346 4.440 30 40 KIEB CCOC(=O)COc1c(I)cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1I 408913420 UITOXSRPXOZSNJ-UKWGHVSLSA-N 595.131 4.192 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(N)=O)c(Br)c1Br 409320823 FJQWOHFHWUSACR-UHFFFAOYSA-N 631.119 4.391 30 40 KIEB COCCn1c(SCc2nc3ccccc3c(=O)n2CC#N)nc2scc(-c3ccc(F)cc3)c2c1=O 3442931 LDTZXLQJPJNNCL-UHFFFAOYSA-N 533.610 4.436 30 40 KIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 8902031 DGIBFEGQUWADLT-XMMPIXPASA-N 504.539 4.285 30 40 KIEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC 20231626 WZIVRNJKFYHPCY-SANMLTNESA-N 508.615 4.093 30 40 KIEB C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(Br)cc1 33633205 LEISMEWMIPCIET-UHFFFAOYSA-N 518.412 4.069 30 40 KIEB CC(C)(C)C(=O)/C(C#N)=c1/s/c(=C\c2cccc(NC(=O)c3ccc(Cl)cc3)c2)c(=O)n1C[C@@H]1CCCO1 97981831 VXNWZYKPVVHMBX-QLDOPZKHSA-N 550.080 4.113 30 40 KIEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC 102883452 UVWNLYFYLWFGRM-DFXXOVSGSA-N 552.668 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30 40 KIEB C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OCC)c1OCc1ccc(Br)cc1 409066165 KDZPUDHPZDRYJQ-UHFFFAOYSA-N 501.402 4.070 30 40 KIEB C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3cccc(C(=O)O)c3)c(OCC)c2)C1=O 409125208 CNTYZFKHIIJXOC-WOJGMQOQSA-N 501.333 4.204 30 40 KIEB COc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)ccc1OCC(N)=O 409297741 KZSIEKJVLGPINN-UHFFFAOYSA-N 514.582 4.259 30 40 KIEB CCOC(=O)COc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1OC 1531131323 AWAGJQVMAMXMSZ-ZMFRSBBQSA-N 516.392 4.289 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2cccc(Cl)c2)nc1C 1739591 JMZAJKRCXDXLFB-IBGZPJMESA-N 526.954 4.446 30 40 KIEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 1817086 RFMPZWDIPLDMGQ-DBXPASCUSA-N 526.614 4.135 30 40 KIEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)cc(I)c1OCC(=O)O 2101024 PFYPXVPUAPYLDT-MHWRWJLKSA-N 524.336 4.045 30 40 KIEB CCN(CC)c1ccc(NC(=O)COc2ccccc2C#N)cc1S(=O)(=O)Nc1ccc(OC)cc1 8685505 HAVBGMQWNLAZNW-UHFFFAOYSA-N 508.600 4.231 30 40 KIEB aggregator CCOc1cc(/C=C2\S/C(=N/c3ccc(C)cc3)N(C)C2=O)cc(Br)c1OCC(N)=O 9305105 CWZMEDCYYSOLIC-LEGQPGDASA-N 504.406 4.254 30 40 KIEB N#Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2c1CCN(Cc1ccccc1)C2 19942239 UBDQKYUSESYRPZ-UHFFFAOYSA-N 506.653 4.215 30 40 KIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1cc(OC)ccc1OC 20219870 XPZCKXVQHNGNMU-XMMPIXPASA-N 508.571 4.379 30 40 KIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cc(Br)c(O)c(OC)c1 102649586 QHZIPCAVVYSWFA-BGJULJLKSA-N 559.457 4.250 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc(OC)c1O 106630598 AGWKJYSLJNAVCE-XPCGLTFESA-N 539.053 4.283 30 40 KIEB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3ccccc3OCc3ccccc3C#N)c2=O)=N1 409030496 DNUVXMDLFWAZQP-XQNWCSQWSA-N 535.625 4.249 30 40 KIEB C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)N(CC)CC)=C(C)N=3)cc1OCC 409104243 GUGLXOZGQNODOS-XKGHIZKOSA-N 564.107 4.168 30 40 KIEB 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CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(N)=O)c(Br)c1 1531242805 YAYUBABIFCNBDO-OPEKNORGSA-N 536.224 4.010 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547139186 LNAGWYGEEMAPOP-HNNGKCRHSA-N 744.244 4.390 30 40 KIEB biogenic O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Br)cc1)c1ccc(Br)cc1 1741533 HAKVPCYXJHEQTP-FQEVSTJZSA-N 550.247 4.122 30 40 KIEB C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 16676628 BYZWMBBHDDWBDU-OCEWKHMESA-N 516.619 4.013 30 40 KIEB CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 101299835 DHBNXRYDIGNJQF-GVHIZKQLSA-N 598.791 4.272 30 40 KIEB CCC(CC)N1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1 102930444 UJLGOCDYUSDKDH-PSCYQSDVSA-N 577.685 4.003 30 40 KIEB COc1cc(/C=C2\SC(=Nc3ccc(C)c([N+](=O)[O-])c3)NC2=O)cc(Br)c1OCC#N 408987831 YVTNILPPURIDSM-MFOYZWKCSA-N 503.334 4.468 30 40 KIEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)cc1 409089023 LMJVERBWMJFVLQ-XPCGLTFESA-N 569.477 4.134 30 40 KIEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OC)c3)C2=O)cc(OC)c1O 409194473 CESVUDSRCBQVQG-GRSHGNNSSA-N 516.959 4.244 30 40 KIEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OCC(N)=O)c(I)c3)cc12 409279990 IEBXQABRCOEAFJ-UHFFFAOYSA-N 594.365 4.169 30 40 KIEB CCOC(=O)COc1c(OCC)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409298152 MEZJEYXTVGKBOY-UHFFFAOYSA-N 561.389 4.413 30 40 KIEB COc1cc(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OCC(=O)OC(C)C 409300320 YHUJESHZUZQEFC-UHFFFAOYSA-N 567.234 4.451 30 40 KIEB N#Cc1ccccc1NC(=O)[C@H](OC(=O)c1ccc(Cl)cc1)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)O 409376410 XYGAHTXSNDLAFR-RTWAWAEBSA-N 527.316 4.339 30 40 KIEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCc1ccc(F)cc1 409402723 FYHVIRSULQRLJS-SNHGZMDHSA-N 546.336 4.159 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@@H](C)C(=O)O)c(OC)c1 1531245258 VIWFHRFVSBWWFP-OXPBTBPMSA-N 532.391 4.424 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OCC)c(OCC)c1 1531297744 PPTQXUJSBKZSNT-VULFUBBASA-N 516.392 4.334 30 40 KIEB C=CCc1ccc(OC[C@@H](O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c(OC)c1 11847320 JNXQJQFGJQPMOR-DEOSSOPVSA-N 514.622 4.325 30 40 KIEB C=CCOc1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1OC 64654241 PKMMWLYTDUYCLW-MFKUBSTISA-N 526.527 4.113 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)nc1C 97966892 XSZZMEHPTSDGBY-NRFANRHFSA-N 568.604 4.364 30 40 KIEB CC(C)CN(CC(C)C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1 100068623 OIMBUDDGAWNEPD-CVKSISIWSA-N 562.649 4.088 30 40 KIEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C(=O)OC)cc1 101218501 WTSGZWMPRUNVNQ-DFHRPNOPSA-N 549.620 4.432 30 40 KIEB COc1ccc(-n2c(=O)/c(=C\c3ccc(OC)c(OC)c3)s/c2=C(/C#N)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 150470271 ORQCJIFGULDVOG-ZCVBVLDVSA-N 672.807 4.362 30 40 KIEB Cc1cccc(C)c1N1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 226845926 HGABQRYPHXDGDI-NZANEUNYSA-N 543.711 4.041 30 40 KIEB CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@@]12C 253529714 NDYMQXYDSVBNLL-RFEHQYOHSA-N 556.696 4.190 30 40 KIEB biogenic,in-vitro COc1cc(/C=C2/SC(=Nc3ccc(Cl)cc3[N+](=O)[O-])NC2=O)cc(I)c1O 408754973 XNNGTMDEMRZSLN-MKMNVTDBSA-N 531.715 4.459 30 40 KIEB C#CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1OC 408945630 XCRUJNRUVPTFKL-MKWGYRPRSA-N 672.541 4.211 30 40 KIEB CC(C)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C 409133691 MIAOHEAYTVKESY-OAQYLSRUSA-N 553.670 4.393 30 40 KIEB COc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc(I)c1O 409144772 PACSNGPSGTVLEB-ZSOIEALJSA-N 514.728 4.059 30 40 KIEB O=C(COc1c(Br)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-])N1CCOCC1 409278381 DIDYKRTVHGOGKU-UHFFFAOYSA-N 598.454 4.235 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)O)c(Cl)c1Br 409288566 AZWGZOZITXCOQX-UHFFFAOYSA-N 573.625 4.492 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@@H](C)C(=O)O)c([N+](=O)[O-])c1 409332589 HISYQSSUZIRBKV-STQMWFEESA-N 547.362 4.323 30 40 KIEB C=CCc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OCC)c1OCC(=O)N1CCOCC1 409400669 AKYBKUVEWNVICN-UHFFFAOYSA-N 552.631 4.311 30 40 KIEB COc1ccc([C@H](CNC2=CC(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)N(C)C)cc1 604404004 HUZQOBJWPCAEMH-ATLKJMRYSA-N 515.006 4.065 30 40 KIEB biogenic COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc(F)cc2)nc1C 1105737 QFMLCKBGRGCVGO-ODXCJYRJSA-N 508.527 4.484 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(OC)cc1OC 8415904 DIXGCUVHUUVPFM-ZDJNHPEVSA-N 549.620 4.426 30 40 KIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@H]1c1ccc(OC)c(OC)c1 9087432 RPNTWUMZGBCXOF-HOGKFDNTSA-N 517.420 4.230 30 40 KIEB 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104103433 BRRNBONCTRDUOY-XEUGNBHESA-N 540.605 4.498 30 40 KIEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C 408596928 WGTQTNWSBFAKNA-HSZRJFAPSA-N 537.642 4.117 30 40 KIEB CCOc1cc(/C=C2\SC(=Nc3cc(Cl)ccc3OC)NC2=O)cc(Br)c1OCC(N)=O 408861625 DOSIEWFKWUCKFQ-IUXPMGMMSA-N 540.823 4.266 30 40 KIEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 408873865 WKFRYXPXNQEKCN-RDIJVTLHSA-N 587.370 4.318 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)ccc1OCc1ccccc1C#N 408943062 FBOWXDMQBLOUFT-NJJIWPJDSA-N 678.540 4.420 30 40 KIEB C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1Br 409034297 NBSFAVLTTZVKHM-CJIXEESDSA-N 748.446 4.286 30 40 KIEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1Br 409036061 KDPGSQHXELXGNR-ZDZYTSRMSA-N 703.995 4.177 30 40 KIEB O=C(O)CN1C2=C(C(=O)CCC2)C(c2cc(Br)cc(Br)c2O)C2=C1CCCC2=O 409050406 VKBKXXWNMOFQFQ-UHFFFAOYSA-N 525.193 4.415 30 40 KIEB COc1cc2c3c(c1)/C(=N/c1ccc(C)cc1)C(=O)N3C(C)(C)C=C2CN1CCN(c2ncccn2)CC1 618255838 AMPHUJMRSUZNHB-MKFPQRGTSA-N 508.626 4.259 30 40 KIEB C=C1[C@@H](O)[C@@H]2C=CC[C@@H](C)[C@H]3C(C)=C(O)C(=O)[C@H]3CC(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@H]3[C@H]1C 1772591382 VROGJHMZKMLYET-NISFEKIASA-N 528.649 4.197 30 40 KIEB Cc1cc(C)c(C#N)c(S[C@H]2CC(=O)N(c3cccc(N4C(=O)C[C@H](Sc5nc(C)cc(C)c5C#N)C4=O)c3)C2=O)n1 8426188 SQSGNQPWZXFFOV-ZEQRLZLVSA-N 596.694 4.302 30 40 KIEB C=CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)nnc1-c1cccc(C)c1 14360208 UNNLLFLUWSFFBO-UHFFFAOYSA-N 506.053 4.074 30 40 KIEB CC(C)c1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 20130261 FFJRCRNOHSACPW-QHCPKHFHSA-N 513.432 4.483 30 40 KIEB N#Cc1c(N2CCOCC2)nc(N)c2c1[C@@](C#N)(CC(=O)c1ccc(Br)cc1)C(C(=O)c1ccc(Br)cc1)=C2N 97982673 CXFWCNVEZJFEMZ-LJAQVGFWSA-N 662.342 4.498 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 103723019 BXLOIRNLGVMACT-UHFFFAOYSA-N 536.441 4.449 30 40 KIEB C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 223023062 OGNVCCNOCWPPCU-SSEXGKCCSA-N 559.732 4.346 30 40 KIEB C/C(=C/C(=O)C[C@H](C)C(=O)O)[C@@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@@H]3O 299817583 JGWQYLZHPPFHEH-WCSBLIGYSA-N 512.643 4.260 30 40 KIEB biogenic,in-vitro C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccccc3)c(I)c2)C(=O)NC1=S 408902364 HWZKJWUNTFYHCI-OQLLNIDSSA-N 583.245 4.445 30 40 KIEB CCOc1cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1cccc(C)c1 408940694 CGNHAMFFVLYVFA-JIPNOAAYSA-N 632.714 4.493 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1 408956568 RMSIYADELDFGPL-JEUQEEEISA-N 728.553 4.465 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 408986873 PSSNFMTVMFBOJS-UXAZKMGBSA-N 556.043 4.491 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1 409035300 JNHIQZYXRKRDQF-ZGOFBEGVSA-N 548.661 4.159 30 40 KIEB COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc(OC)c1OCC(N)=O 409275892 MPZBVYRZKIKXNK-UHFFFAOYSA-N 532.940 4.227 30 40 KIEB CCOC(=O)COc1c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Br)cc1OC 409278137 DBSIPOLLDVLVSC-UHFFFAOYSA-N 567.234 4.317 30 40 KIEB COc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(Br)c1OCc1ccccc1C#N 409372629 MXCVTGWRUAMXOV-DJKKODMXSA-N 536.338 4.163 30 40 KIEB N#Cc1ccccc1NC(=O)[C@@H](OC(=O)c1ccccc1Cl)[C@H](OC(=O)c1ccccc1Cl)C(=O)O 409375196 GYSLYCVORZCGIX-SFTDATJTSA-N 527.316 4.339 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)C(=O)OCC)c([N+](=O)[O-])c1 1531309738 DJYNHXYUTXNTJV-AZRQGOPLSA-N 531.363 4.232 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC(C)=O)c(Br)c4)c(=O)n32)cc1 2049343 FSCYPLFRVZNQTI-LWUPDDLQSA-N 597.487 4.051 30 40 KIEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1 8835032 JFJVGTQKELBCNX-MHZLTWQESA-N 520.626 4.339 30 40 KIEB COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Br)cc2)c1C 53291578 KXCOGZNECBADTQ-NRFANRHFSA-N 524.371 4.354 30 40 KIEB Cc1ccc(C)c(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 101313095 XBOCRAIWFRMMAC-CSBSACIISA-N 543.711 4.041 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccccc1C(=O)OC 112264011 JXKQXLHOXYQPLY-UHFFFAOYSA-N 534.425 4.218 30 40 KIEB CC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CC(C)C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 118922090 GVDSFIDVXKSALL-MEHJVQCWSA-N 516.679 4.257 30 40 KIEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1c(I)cc(I)c(N)c1I 150395792 HXGDYKRRHLIMRA-UHFFFAOYSA-N 707.431 4.403 30 40 KIEB CC(=O)O[C@@H]1[C@@H]2[C@H](OC(=O)Cc3ccccc3)[C@H](C)C[C@]2(OC(C)=O)C(=O)C(C)=C[C@@H]2[C@H](CC[C@@]13CO3)C2(C)C 254025695 SDGDWRYYHQOQOJ-LUMMQDKHSA-N 552.664 4.381 30 40 KIEB biogenic C#CCOc1c(OC)cc(Br)cc1[C@@H]([C@@H]1C(=O)CC(C)(C)C[C@@H]1O)[C@H]1C(=O)CC(C)(C)C[C@@H]1O 408811222 MLOCFBCQYNHOPH-LZTJMKBJSA-N 535.475 4.286 30 40 KIEB C#CCN1C(=O)S/C(=C/c2cc(OC)c(OCC(=O)Nc3ccc(C)cc3)cc2Br)C1=O 408917014 KUCWEGNEGXRLFO-RGVLZGJSSA-N 515.385 4.453 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cn(CC#N)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 408978996 BKILJJDCXAPDJL-KUSDHMTMSA-N 604.688 4.431 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O 408994428 FZIMPJCBKAWAQT-ZMIGGIFCSA-N 550.702 4.353 30 40 KIEB C#CCOc1c(I)cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1OCC 409080849 NVKNMBFLACFZSF-FMNVXAMXSA-N 529.421 4.082 30 40 KIEB C=CCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@H](c1ccccc1OC)C(C(=O)N(CC)CC)=C(C)N=2 409095329 AVCCBLAOTFANEB-OGRZUZBBSA-N 596.547 4.440 30 40 KIEB CCc1nc2ccccc2c(=O)n1N=Cc1ccc(OC(=O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 409137984 XYHTYEHCUHBWJP-UHFFFAOYSA-N 517.538 4.095 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(=O)OCC)c([N+](=O)[O-])c1 1531227124 SCWNLWJJWRDVID-OPEKNORGSA-N 551.781 4.497 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc(OC)cc2)nc1C 9360662 HXTPPGUCTCHSNP-ZSEKCTLFSA-N 520.563 4.353 30 40 KIEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Br)cc1)c1ccc(Cl)cc1 20057927 NJZGCCWXLNTPCM-NRFANRHFSA-N 519.823 4.403 30 40 KIEB C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1 59654483 OVSHISKVRCQTSP-XMMPIXPASA-N 562.648 4.275 30 40 KIEB CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)c2C#N)C1 97963561 JZIAWAKOCLJZBV-UHFFFAOYSA-N 530.672 4.340 30 40 KIEB COc1ccc(/C=c2/s/c(=C(\C#N)C(=O)c3c(C)[nH]c4ccccc34)n(Cc3ccccc3)c2=O)c(OC)c1 97981769 ZDFXDGRLYAVXFB-WTVGUAHUSA-N 535.625 4.151 30 40 KIEB CCOc1ccc2[nH]c(SC/C(=N/S(=O)(=O)c3ccc(C)cc3)N3CCN(S(=O)(=O)c4ccc(C)cc4)C3)nc2c1 100189908 WRUHNSLLENPEKV-QVTSOHHYSA-N 613.787 4.422 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)nnc1-c1ccc(F)cc1 103070074 PUKFBDUHXDNIOQ-UHFFFAOYSA-N 545.662 4.184 30 40 KIEB O=C1/C(=C/c2ccc(O)c(I)c2)SC(=Nc2ccccc2)N1CCCN1CCOCC1 408961743 DRYPQDYXZSWRCG-QWKKMKHHSA-N 549.434 4.323 30 40 KIEB C#CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1cc(Br)ccc1OC)C(C(=O)OCC)=C(CCC)N=2 409031676 HYLKJKUKGZUBOU-OCEWKHMESA-N 595.515 4.362 30 40 KIEB C#CCn1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 409044106 NTBOAMJZKBDVCJ-NULZLWRNSA-N 569.683 4.182 30 40 KIEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)cc([N+](=O)[O-])cc1OC 409089037 IGJODCGZEIGYDF-MFUBYVTQSA-N 644.500 4.051 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O[C@@H](C)C(=O)OCC 409324384 SQEAEXCQFJAILL-AWEZNQCLSA-N 531.363 4.232 30 40 KIEB O=C(O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O 409328063 YNWJURRQQFAQOR-UHFFFAOYSA-N 529.347 4.461 30 40 KIEB COC(=O)C[C@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(O)c(OC)c1 524730143 XEGALRNFBABFFV-AWNXRPDDSA-N 546.956 4.153 30 40 KIEB biogenic COC(=O)C[C@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(OC)c(O)c1 524730985 FWUVSGRJJBGDHV-AWNXRPDDSA-N 546.956 4.153 30 40 KIEB biogenic CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cn(CC(=O)N2CCOCC2)c2ccccc12 1531180160 BJSYEZATFMWZNQ-FDVSRXAVSA-N 550.457 4.152 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OC)c(OC)c1 1531317883 XTDFQAJQTLTPPH-DSKMXOTJSA-N 502.365 4.115 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN(C)C)cc1OCC 20219485 ONUUVGFSCVUKNW-QFIPXVFZSA-N 517.420 4.386 30 40 KIEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC 20308001 IGGYUGISHXYBCT-QFIPXVFZSA-N 517.420 4.386 30 40 KIEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1C 102512124 XIDLESWSECSTDQ-IUKMQXEJSA-N 526.630 4.183 30 40 KIEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OCC)cc2)cc1 102521801 OAWCUPPPXDDNSG-CJJGVWJISA-N 508.615 4.018 30 40 KIEB COc1cc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC 102527177 IQKVSVKUBCOWBF-DFXXOVSGSA-N 582.694 4.200 30 40 KIEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC 102650968 XMALMOWLFVJKEW-VTVSLZSGSA-N 564.679 4.342 30 40 KIEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1Br 408740733 LYRSEGWWACRALE-XNTDXEJSSA-N 506.150 4.443 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4cc(C)n(-c5cccnc5)c4C)c(=O)n32)cc1 408858635 ZSWLCPHACKFGRS-RGFRMHDHSA-N 554.672 4.166 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@H]1c1ccc(OCC)cc1 408909186 GNMCRSADCOAAIG-RWDZFFNTSA-N 565.651 4.237 30 40 KIEB COC(=O)[C@H](C)Oc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409306653 RGIBHBIZAIESSF-AWEZNQCLSA-N 516.392 4.288 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O[C@@H](C)C(=O)O 409325953 DRXQUPOWSBQWLF-KBPBESRZSA-N 502.365 4.415 30 40 KIEB O=C(COc1c(I)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1I)Nc1ccc(F)cc1 409350833 UNLZFVWYJYEZBZ-UHFFFAOYSA-N 684.203 4.350 30 40 KIEB CCOC(=O)COc1c(OCC)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409402349 DYMHFXDGDXHORT-UHFFFAOYSA-N 516.510 4.195 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)C(=O)O)c(OC)c1 1531249566 SYSPJQAHSXGSBF-XHCMJAMOSA-N 502.365 4.244 30 40 KIEB O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl 32639312 LBGDWQRUHFVNFY-OLRZEJHZSA-N 513.866 4.337 30 40 KIEB COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc(Br)c1O 98047888 CJMWYPQGRNCTSN-DGIBIBHMSA-N 558.410 4.430 30 40 KIEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c(C)c1 102514213 ITRPPTATQMOBHF-TXTDGAROSA-N 582.694 4.344 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc(OC)cc2)nc1C 102886532 ODWIXSKISJGWPU-CGOGNACUSA-N 520.563 4.196 30 40 KIEB C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O 110309383 RUARXZQLNBHZGQ-PRLWALMFSA-N 592.714 4.427 30 40 KIEB C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 223533363 RQQTTZAZHCQXLK-PMERELPUSA-N 561.704 4.141 30 40 KIEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)cccc1OC 408770386 WYUOFWOZIFGCTM-PLQXQRLBSA-N 629.529 4.151 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(I)c(O)c(OCC)c4)c(=O)n32)cc1 408858313 RSICSSUEBGSESL-DLBLZJNESA-N 646.503 4.072 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Br)c(OC)c(OC)c4)c(=O)n32)cc1 408859433 WUVALSIUNIUHLZ-DLBLZJNESA-N 599.503 4.143 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Cl)cc(Cl)c4OCC#N)c(=O)n32)cc1OCC 408956654 ZIEBWUNOHWTDMX-PKGQOAHCSA-N 588.469 4.025 30 40 KIEB C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cc(Br)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)cc1OC 409036081 KJMUUIXIAZPMKM-QTTRZTASSA-N 625.541 4.370 30 40 KIEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCC(=O)Nc1ccccc1C 409353655 PDFSCYQDAIUANK-UHFFFAOYSA-N 537.370 4.081 30 40 KIEB C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N 1569989245 IYDWXYZUEBUWCQ-ZEQRLZLVSA-N 586.140 4.436 30 40 KIEB Cc1ccc(S(=O)(=O)/N=C(/CN2CCCCC2)N2CCN(S(=O)(=O)c3ccccc3)[C@H]2c2ccccc2)cc1 97961990 NHVIRKXVWUJBOW-AJASBIQKSA-N 566.749 4.273 30 40 KIEB Cc1ccc(NC(=O)/C(C[C@@H]2Nc3c(ccc4c3C(=O)c3ccccc3C4=O)N[C@H]2O)=N\NC(C)(C)C)cc1 104189902 BZOOJFDLDUNIBX-FLCIBYHVSA-N 525.609 4.068 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 112264820 IRLPDLPVVXWINK-UHFFFAOYSA-N 521.386 4.340 30 40 KIEB C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(C=O)[C@@H]5[C@@H](O)C[C@]43C)[C@@H]2[C@]1(C)O 169748426 NBJMEEGTJUXGLI-BMJPCFSOSA-N 502.692 4.354 30 40 KIEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1I 408832985 RDCOIZPRRFECRX-WLGHQHAYSA-N 600.478 4.276 30 40 KIEB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc(I)c1OCC(=O)OC 409156129 RYYHQULVCPLTOV-VXLYETTFSA-N 578.384 4.350 30 40 KIEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(=O)O 409292001 FBQQEHDGRRNCDE-UHFFFAOYSA-N 508.756 4.119 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@H](C)C(=O)OC)c(OC)c1 409313045 AVJXVDIRWXMIDD-OAHLLOKOSA-N 546.418 4.341 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCc1ccccc1C#N 409408649 YYRHQDNZJYJYMA-BSWISCRUSA-N 520.383 4.439 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)C(=O)O)c([N+](=O)[O-])c1 1531245310 ZTJPOPFRTNPWRK-GRTMYVIKSA-N 517.336 4.315 30 40 KIEB NC(=O)COc1c(I)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1I 1531383121 BRKSHDQYFYAXRD-KKMKTNMSSA-N 650.214 4.019 30 40 KIEB COc1ccccc1NC(=O)/C(=C\N1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)SC1=S)C(C)=O 8665322 UUWXOJAFWFZUAS-VTQJTMETSA-N 528.608 4.034 30 40 KIEB COc1cc(Br)c(/C=N\Nc2nncn2/N=C\c2cc(OC)c(OC)cc2Br)cc1OC 100936211 NCCVRKDMNYTLFA-FRBMZFMISA-N 568.226 4.166 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OC)c(I)c1 408840683 CZXFWYMTZSMRLK-IBGZPJMESA-N 501.320 4.431 30 40 KIEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc1I 409021712 UQNZMKXMBUGXNZ-MDWZMJQESA-N 553.159 4.353 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OCC)c([N+](=O)[O-])c1 409324231 RTBDFVBRQBEIKY-UHFFFAOYSA-N 531.363 4.234 30 40 KIEB C[C@@H](C(=O)Oc1ccc([C@H]2C3=C(N=C4C2=C(O)N(C)C(=O)N4C)c2ccccc2C3=O)cc1)N1C(=O)c2ccccc2C1=O 1261882 RPCRLTMKVRIATP-HJPURHCSSA-N 588.576 4.147 30 40 KIEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(O)c(OC)c2)nc1C 3643548 SINUNZWTSURIBT-HXUWFJFHSA-N 504.520 4.365 30 40 KIEB C=CCOC(=O)Nc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)NC1CCCCC1 4237013 GXRNQNWIJOXXCS-BTMGPYGNSA-N 505.681 4.132 30 40 KIEB biogenic,in-vitro COc1ccc(N2C(=O)/C(=N\Nc3ccccc3OC)C(=O)N(c3ccc(I)cc3)C2=S)cc1 4775955 DOVMDFHFMWABDG-MEFGMAGPSA-N 586.411 4.441 30 40 KIEB Nc1nc(N)c(/C=N/c2ccc(I)cc2)c(Nc2ccc(I)cc2)n1 4822433 JUFWVCLZZLJYLH-LSFURLLWSA-N 556.149 4.344 30 40 KIEB C/N=C(\NC)c1ccc(NC(=O)/C=C\c2ccc(/C=C\C(=O)Nc3ccc(/C(=N/C)NC)cc3)cc2)cc1 31937830 TUTOLXLCCKWUFE-QJUDHZBZSA-N 508.626 4.182 30 40 KIEB CCCCCCCN1C(=O)/C(=C/c2c(NCCCN3CCOCC3)nc3c(C)cccn3c2=O)SC1=S 97946314 ZHQYPXHKHVVYNN-QOCHGBHMSA-N 543.759 4.309 30 40 KIEB N#C/C(C(=O)Nc1ccc(F)cc1)=c1\s/c(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)n1-c1ccccc1 102973679 LEAHGGIOWGFTEU-WEKOCHBRSA-N 552.543 4.348 30 40 KIEB CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(Cl)c1OCC#N 408756325 RIZKWQVBAPYJNX-OQLLNIDSSA-N 518.751 4.378 30 40 KIEB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)cc1 409158863 YDXVPAWBNPZBLP-MRXNPFEDSA-N 538.699 4.004 30 40 KIEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)ccc1OCC(N)=O 409226722 RXVXTIKRBUYHQR-UHFFFAOYSA-N 501.421 4.286 30 40 KIEB COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(=O)N1CCOCC1 409291237 XAIFLDYWPQSSSC-UHFFFAOYSA-N 683.341 4.190 30 40 KIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@@H]1c1cccc(OC)c1OC 8988090 BPSKSVVSQFDBCP-AYWGPLOBSA-N 508.571 4.222 30 40 KIEB O=C1[C@H]2[C@H](C(=O)N1c1ccc(Br)cc1)C1c3ccccc3C2(/C=N/CCO)c2ccccc21 15133794 AEYFYHAONZYIHO-RPWIOUTHSA-N 501.380 4.063 30 40 KIEB COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 70692216 XEFDQOVOXZCKIH-MUVOPNLYSA-N 580.722 4.248 30 40 KIEB biogenic CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 101299832 DHBNXRYDIGNJQF-IOGOCWGRSA-N 598.791 4.272 30 40 KIEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1cc(Br)c(O)c(OC)c1 102885022 TUXMINSRWLLEPE-ZHHPLPSFSA-N 575.456 4.088 30 40 KIEB Cc1c(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2/N=C/c2cccc(O)c2)c(=O)n(-c2ccccc2)n1C 102925211 QLSVHDFSZKBBMY-MDIMHLADSA-N 552.616 4.166 30 40 KIEB C=C1C=CC=C(C)C(=O)Nc2c(C=O)c(O)c3c4c(c(C)c(O)c3c2O)O[C@@](C)(OC=C[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)C4=O 263593197 AZLWEHLBBMJGBF-ZFLOYQELSA-N 723.772 4.487 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccc(C#N)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 408927312 PMGVJOLAOCACMI-OBDCIHEFSA-N 595.677 4.266 30 40 KIEB COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c2ccccc21 409049634 ZJILYQFGWHUKOM-YTTYAYMGSA-N 640.652 4.193 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc(OC)c1OCC(=O)O 409072248 UPWKQSHXMDBFPA-BUVRLJJBSA-N 542.544 4.133 30 40 KIEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc(OCC)c1OC 409163915 ZMDWVVBIIXEKBQ-JJIBRWJFSA-N 537.638 4.334 30 40 KIEB CCN1C(=O)/C(=C\c2ccc(OCC(=O)O)c(I)c2)S/C1=N/c1ccc(OC)cc1 409235399 PDZNEUJNYCDBIJ-NWJIYFRJSA-N 538.363 4.387 30 40 KIEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(N)=O 409309030 AGKJPKSENFBUEH-UHFFFAOYSA-N 572.416 4.260 30 40 KIEB Cc1ccc(-c2ccc(/C=N/Nc3nc(N4CCCC4)nc(N4CCOCC4)n3)o2)c(Br)c1 59417892 ZEMWHYHJAMSGLF-MFKUBSTISA-N 512.412 4.085 30 40 KIEB CCCCCCCC/C=C\CCCCCCCC(=O)OCCOC[C@H](OCCO)[C@@H]1OC[C@@H](OCCO)[C@H]1OCCO 64633429 HDTIFOGXOGLRCB-NGXNHDAFSA-N 604.822 4.115 30 40 KIEB COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc(Br)c1O 102883540 GTDWPARDSGWEEX-JEFHYQBXSA-N 568.424 4.195 30 40 KIEB O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@@H]1C=Nc1ccc(Br)cc1Cl 408537030 UKJSXVACBQWVOQ-GFCCVEGCSA-N 546.546 4.309 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(-c5cccc(C(=O)O)c5)o4)c(=O)n32)cc1 408844325 CDEFKNVIKPDVEM-DBXPASCUSA-N 570.623 4.321 30 40 KIEB CCN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)SC1=Nc1ccc(OC)cc1 408960305 DNYQEWJCGPMKNQ-CLHPWSKPSA-N 504.612 4.133 30 40 KIEB COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O 1531173962 VGVOMVAUYTTZQK-PFIBVJERSA-N 547.362 4.107 30 40 KIEB O=C(O)CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(Br)cc1 9333891 AILVOOXWPPZMKU-NHFXJNLRSA-N 517.332 4.424 30 40 KIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2O)[C@H]1c1cc(OC)c(OC)c(OC)c1 20310726 ZJUWIIANPCAFRR-XMMPIXPASA-N 512.603 4.037 30 40 KIEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@H]3c2ccncc2)cc(OC)c1OC 22824154 PLCJNORXQXYSOH-XCLFUZPHSA-N 501.465 4.133 30 40 KIEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccc(Br)cc3)oc12 53319157 QCPNQNFTSSULCI-JOCHJYFZSA-N 541.398 4.114 30 40 KIEB COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccncc2)cc(Br)c1O 97968061 SSZQWHVWBFGNTR-QFIPXVFZSA-N 553.365 4.108 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(OC)cc2)nc1C 102489534 IUXNDLCQGXPUQQ-YDJIHCHBSA-N 508.552 4.190 30 40 KIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1Cl 102526701 XFROHQAXNHTGQQ-SBXHHDGASA-N 525.989 4.464 30 40 KIEB CCCn1/c(=N\C(=O)c2cc(OCC)c(OCC)c(OCC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 102920226 XVSVGTUWHLFLOC-FSRJSHLRSA-N 529.597 4.177 30 40 KIEB CCOc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)cc(I)c1OCC(N)=O 408855675 GEGZZEOVPJYFIW-MFOYZWKCSA-N 571.824 4.407 30 40 KIEB C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(I)cc2)C(=O)NC1=S 408901884 IJHFMRHMWNOGTN-GZTJUZNOSA-N 583.245 4.445 30 40 KIEB CCOC(=O)COc1c(I)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1OCC 408931150 HSIWWSGMOKRESG-MFKUBSTISA-N 538.382 4.219 30 40 KIEB C#CCOc1c(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc(Br)cc1OC 409030790 FGCUVZCAEXSTIF-FQKMCRJQSA-N 655.567 4.377 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1 409070118 XOMCGXYFORSFDV-BUVRLJJBSA-N 542.544 4.463 30 40 KIEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)N(CC)CC)=C(C)N=3)cc1 409096171 FNZYGQGOERXRHX-QXHVWWCLSA-N 522.070 4.322 30 40 KIEB COC(=O)C[C@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(OC)cc1OC 524730806 YBQAXLGNISJVRY-HNWGMOHISA-N 560.983 4.456 30 40 KIEB biogenic C=CCn1c(C)cc(C(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c1C 2639819 ACRYRPMHNDABTC-SDNWHVSQSA-N 504.608 4.482 30 40 KIEB O=[N+]([O-])c1ccc(COc2cccc(/C=N/Nc3nc(Nc4ccccc4)nc(N4CCOCC4)n3)c2)cc1 8872332 DGBQMLKLVHJVGX-MTDXEUNCSA-N 526.557 4.385 30 40 KIEB Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Br)c2)cnn1-c1ccccc1 9068539 MDAGNTCGVJUGKE-HSZRJFAPSA-N 523.431 4.473 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc2ccccc2c1 10000909 STHPKXPKZITBDR-UHFFFAOYSA-N 517.611 4.295 30 40 KIEB COc1ccccc1CNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(/C=C/c2ccccc2)CC1 13563978 XPHXSJCFRGTXSQ-DACFSCGWSA-N 518.621 4.355 30 40 KIEB O=C1[C@H]2C3c4ccccc4C(/C=N/CCO)(c4ccccc43)[C@H]2C(=O)N1c1ccc(Br)cc1 15133797 AEYFYHAONZYIHO-ALNQROKYSA-N 501.380 4.063 30 40 KIEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(CC)CC)c1 20357450 SUWOAIOYLFZOKF-SANMLTNESA-N 506.599 4.333 30 40 KIEB CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc(Cl)c1O 97939638 KUZARHMOMPKZLI-LPLGYCIKSA-N 538.062 4.354 30 40 KIEB COc1cc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)ccc1O 102872404 JHNDQHQYZVMMCY-VEZPTTSMSA-N 572.658 4.432 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@@H]2c2ccc(OC)cc2OC)nc1C 102933448 VITMCOQFVXCCJZ-MRJHHRETSA-N 538.578 4.199 30 40 KIEB COC(=O)COc1c(Cl)cc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1OC 112255963 DZQWVSLNOCBJOW-XDQFQYFCSA-N 530.964 4.127 30 40 KIEB Cc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c(C)n1-c1ccccc1I 408590666 QDRPBMIVNFBXGT-IOESMUPDSA-N 511.363 4.086 30 40 KIEB COC(=O)C1=C(C)N/C(=C/c2ccc(CN(Cc3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)o2)C1=O 408827472 JXXGRZZMGZUPGI-OEAKJJBVSA-N 526.998 4.284 30 40 KIEB C#CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1OCC 409019521 ZOPUYCYSQBCQTM-HAVVHWLPSA-N 584.492 4.245 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC#N)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 409034559 OGHFHGOQZVODPU-MFCBUNOESA-N 717.582 4.500 30 40 KIEB C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)ccc1O 409041006 ZOMYMADXMCDKSK-SUAMDDGLSA-N 548.661 4.028 30 40 KIEB CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(I)c1OCC(=O)O 409215194 YHYKWTGVIKZSES-CFDPHTCUSA-N 532.400 4.242 30 40 KIEB C#CCOc1ccc2ccccc2c1/C=c1\sc2n(c1=O)[C@@H](c1ccc(F)cc1)C(C(=O)OCC)=C(C)N=2 2159094 PRRCKZVJBVZWLG-CMISJSSVSA-N 526.589 4.103 30 40 KIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1Cl 13646166 AHZQJTKOVCBWBS-QHCPKHFHSA-N 502.995 4.286 30 40 KIEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@H]3c3cccc([N+](=O)[O-])c3)cc2)c1 102691405 NCRQZHGXWNVURL-CZNAVJSXSA-N 515.566 4.466 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C 103928990 YPAYHLOYDPTCIU-NHFXJNLRSA-N 537.550 4.480 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1OC 408764935 AOJUPUCYFQBBLK-NFYDWNOTSA-N 629.529 4.151 30 40 KIEB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC 408933982 CBOZSQQIHONRTA-VVNKCDPRSA-N 546.004 4.202 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 408946857 IUANXMPRNOIKNW-JRBXKIDESA-N 775.553 4.308 30 40 KIEB C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl 409355631 DPSGLABMKQVNCX-UHFFFAOYSA-N 521.386 4.340 30 40 KIEB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)ccc3OCc3ccccc3C#N)C2=O)o1 409398611 FCCUMSGHFSXPLB-JAIQZWGSSA-N 536.338 4.372 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3)C2)[C@@H]1c1cnc2ccccc2n1 8440386 OJOJGAAXHLLCTB-AFWDCEBSSA-N 511.578 4.344 30 40 KIEB COc1cc(/C=c2\s/c(=C(/C#N)C(=O)C(C)(C)C)n(-c3cc(C)ccc3C)c2=O)ccc1OC(F)F 25394627 PFAIHMSJHRJJNA-ZBDWVUNHSA-N 512.578 4.244 30 40 KIEB CCOc1c(Br)cc([C@@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 29748939 ZDISLIKCRLITAV-JOCHJYFZSA-N 533.463 4.319 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 33423040 DZMRHCBPRKVMLD-QFIPXVFZSA-N 524.603 4.239 30 40 KIEB N#C/C(C(=O)Nc1ccccc1Cl)=c1/s/c(=C/c2cccc(Br)c2)c(=O)n1-c1ccccc1 100989111 ACVZZESHJCDOOD-XQWBXMLZSA-N 536.838 4.457 30 40 KIEB O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N/N=C/c1cc(Br)c(O)c(Br)c1 102985538 RKKTXPBFXWIMKE-KEBDBYFISA-N 548.213 4.056 30 40 KIEB CCOC(=O)c1c(N=C[C@@H]2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)sc2c1CCCC2 408530315 DYQLVWSSUULOCF-OAHLLOKOSA-N 565.389 4.010 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)c(OCc2ccccc2)c([N+](=O)[O-])c1 408957836 UJQSNRPVSLZCRP-AWGKOSMASA-N 698.527 4.457 30 40 KIEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OC 409151556 HRFNITCUJZESOC-YBFXNURJSA-N 530.343 4.420 30 40 KIEB O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2cccc([N+](=O)[O-])c2)c(I)c1 409358575 MBUKEGUCHQIMJT-UHFFFAOYSA-N 542.289 4.076 30 40 KIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 9275544 RGSUNCKUPVZXDK-YDJIHCHBSA-N 502.365 4.121 30 40 KIEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]3c2ccc(C(F)(F)F)cc2)cc1OC 18200436 NFSYKTFBSDOVIA-VLIAUNLRSA-N 513.472 4.057 30 40 KIEB Cc1cccc(Oc2ccc(Cl)cc2N2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 100936834 QTAMBKZTLIJZRH-UNMQHYSGSA-N 523.032 4.297 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Br)cc2)cc1Cl 102881101 QPEKTCZXKLGWHW-YDJIHCHBSA-N 507.812 4.485 30 40 KIEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)cc1OC 102885925 VJYIUZYLIQUSPK-CJJGVWJISA-N 501.535 4.487 30 40 KIEB COc1ccc(/C=N/n2cnc3c([nH]c4ccc(Cl)cc43)c2=O)cc1CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 217402927 AHOKFKJIYMRIMA-ZSMOLEKKSA-N 555.038 4.203 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)c(OCC(=O)O)c(Br)c1 408794570 SOXOOHBHVQLUGF-SFHVURJKSA-N 563.198 4.416 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Cl)ccc1OCc1ccccc1C#N 408940246 BTWNMJMUXFVHFO-MASMTZKFSA-N 634.089 4.311 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1OCC(N)=O 409314920 TVZXSDRZADTINW-UHFFFAOYSA-N 566.250 4.019 30 40 KIEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1OCC(=O)N1CCOCC1 1531384260 YLLRMJUBHFMWEX-FDAWAROLSA-N 638.462 4.187 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(Br)c(OCC)c(OC)c1 1459603 OPFDPTMHNSIUPF-GCKAQTDUSA-N 536.419 4.033 30 40 KIEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NCc2ccco2)c1 3245971 ZMIQTANAOISSLH-UHFFFAOYSA-N 523.394 4.441 30 40 KIEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)c1C 97966989 ZKMQWLORYYPERO-SANMLTNESA-N 551.684 4.406 30 40 KIEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccc(O)c3)cc2)c1 102706935 NOWWYSHTJVCEDQ-TXTDGAROSA-N 528.605 4.034 30 40 KIEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccc(O)cc3)cc2)c1 102710649 WQNZSQNQTOGPIU-TXTDGAROSA-N 528.605 4.034 30 40 KIEB C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C2=C(N=3)c3ccccc3CC2)cc1 197695013 XJMJRWBFZHLOAL-PYCBVSLESA-N 534.637 4.348 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc(C)cc2)cc1 408953657 OVVLPYMLIZIHJF-JDLHPZNBSA-N 588.661 4.095 30 40 KIEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1 409130962 XLGIDHCJPATUDS-HXUWFJFHSA-N 514.918 4.300 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC#N)c(OC)c1 409278915 GGZQOPOGSYIAFD-UHFFFAOYSA-N 567.181 4.119 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc(F)cc2)nc1C 1105739 QFMLCKBGRGCVGO-YUNKPMOVSA-N 508.527 4.484 30 40 KIEB COc1ccc(/C=N/n2cnc3c([nH]c4ccc(Cl)cc43)c2=O)cc1CN1C(=O)c2ccccc2C1=O 2314375 MLCCUGAOGBOSEN-PNQUVVCRSA-N 511.925 4.218 30 40 KIEB COc1cc(Br)cc(/C=N/Nc2nc(Nc3ccc(C)cc3Br)nc(N3CCOCC3)n2)c1O 6195181 PZNQJFJMOLTFFG-BRJLIKDPSA-N 593.280 4.445 30 40 KIEB COc1c(I)cc(I)cc1/C=N/Nc1nc(Nc2ccc(F)cc2)nc(N2CCOCC2)n1 8384881 YZTGMUDNNKHPSF-BRJLIKDPSA-N 675.244 4.255 30 40 KIEB Cc1c(N/C(=N/S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)c2ccccc2)c(=O)n(-c2ccccc2)n1C 17527693 APKLBKNCSJTCOL-UHFFFAOYSA-N 525.974 4.294 30 40 KIEB CCOc1cc(Br)c(N2/C(=N\C(=O)Cc3ccc(OC)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCC 101311145 ZTSYUZFIHJQXFE-MTANOCOASA-N 583.526 4.099 30 40 KIEB O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F 101311611 MOEURQOTKPFEOG-XWFMMPOZSA-N 517.829 4.086 30 40 KIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OCC)c(OC)c2)cc1 102508228 NYXPGNOCFRULHB-IUKMQXEJSA-N 505.571 4.201 30 40 KIEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Cl)cc2)c1C 102528753 GZNMSMRWEKYSDK-HFEWCJDKSA-N 510.978 4.170 30 40 KIEB COc1cc(Cl)c(C)cc1NC(=O)C[C@@H]1S/C(=N\N=C(/C)c2cc(Br)ccc2O)NC1=O 102922286 NNMXLUHIBXGNBY-WSLJYYCZSA-N 539.839 4.466 30 40 KIEB C=C(c1nc2ccc(Cl)cc2[nH]c1=O)[C@@H](O)c1ccc([C@@H](O)C(=O)c2nc3ccc(Cl)cc3[nH]c2=O)cc1 102953582 BQTSHKGFVYSUCO-DNQXCXABSA-N 549.370 4.130 30 40 KIEB CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@H]3CC[C@]12C 118919078 DAFQGATXWUFLLN-OMCIPJKWSA-N 514.619 4.251 30 40 KIEB O=[N+]([O-])c1cccc(S(=O)(=O)Oc2ccc(Br)cc2/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 408757771 BUJOEMCERBCYQP-SRZZPIQSSA-N 566.302 4.387 30 40 KIEB O=C(O)COc1c(Br)cc(I)cc1/C=N/c1ccc(N2CCOCC2)cc1 408931743 PROAVEGLIUYAGP-SSDVNMTOSA-N 545.171 4.104 30 40 KIEB C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OCC 408944559 MUJMDNFAYIKUIR-OMXAIKKXSA-N 690.556 4.384 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc(Cl)cc2)c(OC)c1 408958041 UWEGUXZRJKLFOS-MCOUPYJHSA-N 639.105 4.448 30 40 KIEB O=C(O)CN1C2=C(C(=O)CCC2)C(c2ccccc2OCc2ccc(C(=O)O)cc2)C2=C1CCCC2=O 409041997 LUPRHCJIJAYGFP-UHFFFAOYSA-N 501.535 4.462 30 40 KIEB CCOc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc(Br)c1O 409064224 CFXFSFRBJDAQRT-UHFFFAOYSA-N 504.377 4.442 30 40 KIEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OCC(N)=O)c([N+](=O)[O-])c2)cc1C(C)C 409280744 LZZGWAURKWHFPC-UHFFFAOYSA-N 529.553 4.158 30 40 KIEB COC(=O)[C@H](C)Oc1c(I)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1I 409288851 JPRIQWVTFNUDNT-JTQLQIEISA-N 696.077 4.499 30 40 KIEB CCOC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409308488 XTZICUVKZZSTNP-UHFFFAOYSA-N 531.363 4.189 30 40 KIEB C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(I)cc1 409360601 QLISLYCACWFEDV-UHFFFAOYSA-N 567.840 4.383 30 40 KIEB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc(OC)c3OCc3ccccc3C#N)C2=O)o1 409399233 GSDWWWJNOKMCEB-JMIUGGIZSA-N 521.913 4.272 30 40 KIEB CCCCCCCCCCCC(=O)O[C@]12C[C@H](C)[C@@]34C=C(C)[C@H](O)[C@]3(O)[C@H](O)C(CO)=C[C@@H](C4=O)[C@@H]1C2(C)C 504623834 FEZDDYPHEHMXLF-WBGOXTNLSA-N 546.745 4.402 30 40 KIEB biogenic CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1O[C@@H](C)C(=O)OC 1531231786 YMZROYAIKHJGTN-UVCWBVMTSA-N 531.363 4.403 30 40 KIEB COc1c(I)cc(I)cc1/C=N/Nc1nc(NCc2ccccc2)nc(N(C)C)n1 8383263 ZQBXXHPODCYKEQ-WYMPLXKRSA-N 629.244 4.214 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC 20280621 QSBVWZATGQMRHH-SANMLTNESA-N 508.615 4.093 30 40 KIEB C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C2=C(N=3)c3ccccc3CC2)cc1 59513158 FFBVNUNSELVACV-ACJNQYEBSA-N 504.611 4.339 30 40 KIEB CCCCCCCCCCn1c(N/N=C/c2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C 97968821 MROPDPIBWSQZCG-MFKUBSTISA-N 519.444 4.478 30 40 KIEB Cc1ccc(-n2c(=O)/c(=C\c3ccccc3OC(C)C)s/c2=C(/C#N)C(=O)Nc2cccc(C)c2)cc1 101041620 QBCKZAHPXBBKSV-RDXJAXKBSA-N 509.631 4.445 30 40 KIEB COc1cc([C@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCN2CCOCC2)ccc1O 102886711 SAUAFFCUJAZRJX-MIOXIQPJSA-N 558.631 4.042 30 40 KIEB CC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/c3cc(C)cc(C)c3)N(CCCN3CCOCC3)C2=O)cc1 102962018 LIPUGDZOQQVAPK-AGZANAATSA-N 522.671 4.189 30 40 KIEB COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccc(C)cc1 113830388 JPKOURIUEHOOBZ-NDZAJKAJSA-N 539.596 4.434 30 40 KIEB COc1cc(/C=C2/SC(=Nc3ccc(I)cc3)NC2=O)cc(Br)c1OCC(=O)O 408749242 MAMQORSMHGJDKS-OVCLIPMQSA-N 589.205 4.417 30 40 KIEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(Br)cc1OCc1ccc(C(=O)O)cc1 408749453 GYVGFRGJDFVUAD-VROXFSQNSA-N 501.293 4.484 30 40 KIEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cccc1OC 408786560 KRLCBQFXQJXCCD-QYTZQGLJSA-N 567.667 4.456 30 40 KIEB N#Cc1ccccc1COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1I 408949549 IIIUIIFIOHROBB-DJKKODMXSA-N 593.333 4.137 30 40 KIEB C#CCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C1=O 409046435 KELGEHWTJPBGIE-WOJGMQOQSA-N 566.348 4.126 30 40 KIEB C#CCOc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)cc1OC 409299096 YLXIFPZFCRPILQ-UHFFFAOYSA-N 505.166 4.133 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC(=O)O 409334462 LTBYBESTVKXHNJ-UHFFFAOYSA-N 523.181 4.220 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 409350910 SUXHSKMTSLDRQB-UHFFFAOYSA-N 506.415 4.440 30 40 KIEB NC(=O)COc1c(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 409403559 MRUUWMQFKAVMRN-UHFFFAOYSA-N 556.214 4.335 30 40 KIEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1cccc(F)c1 409403722 AVDODUQAJAWNGM-WZBLMQSHSA-N 514.307 4.216 30 40 KIEB N#CCCN(C(=O)CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)c1ccccc1F 13075915 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C[C@@H]1O[C@H](O[C@H]2CC[C@]3(/C=N/CCc4ccc(F)cc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@H]1O 253500028 UGHBHGHMKLPTQY-NJGQSFQKSA-N 655.804 4.033 30 40 KIEB biogenic COc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 408893891 GRPORRSEWNDFLU-YDZHTSKRSA-N 520.361 4.257 30 40 KIEB C#CCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OC(C)C)c(OC)c1)C(C(=O)OCC)=C(C)N=2 409029702 AKJSRFVSRYUWPH-QTTRZTASSA-N 625.541 4.369 30 40 KIEB C#CCOc1c(I)cc(Br)cc1/C=c1/sc2n(c1=O)[C@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2 409037523 CWMFDTJPSSZLPB-WVWKGNOCSA-N 663.331 4.177 30 40 KIEB C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cc(Br)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)cc1 409040889 YYHLTNGYLYNNIZ-MKWGYRPRSA-N 595.515 4.362 30 40 KIEB CCN1C(=O)/C(=C\c2cc(I)c(OCC(=O)OC)c(OC)c2)S/C1=N/c1ccc(OC)cc1 409235196 BJKKYAAUQNZIQD-VTNZUCANSA-N 582.416 4.484 30 40 KIEB COC(=O)[C@H](C)Oc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409406368 QGYOHRRMORTEJC-HNNXBMFYSA-N 506.902 4.448 30 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O=C(C[C@H]1S/C(=N/c2ccc(OC(F)F)cc2)N(C[C@H]2CCCO2)C1=O)Nc1cccc([N+](=O)[O-])c1 105525048 HKDCETFLOKLSJB-OMJZXHGVSA-N 520.514 4.336 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Cl)ccc1OCc1ccccc1C#N 408940255 BTWNMJMUXFVHFO-NJJIWPJDSA-N 634.089 4.311 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(OCc5ccccc5C#N)cc4)c(=O)n32)cc1OCC 408942249 XBAXZJNXICTOQW-JNNIQXQOSA-N 595.677 4.266 30 40 KIEB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3ccccc3OCc3ccc(C#N)cc3)c2=O)=N1 409037186 XWNJUOUVONEGQA-RGFRMHDHSA-N 535.625 4.249 30 40 KIEB COc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c2ccccc21 409044592 HABHGTJVSLWQCK-BCFLAQQYSA-N 595.655 4.285 30 40 KIEB C#CCOc1c(I)cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1I 409243951 ZNHXWHOALSYIMJ-WOJGMQOQSA-N 598.178 4.309 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c(I)c1 409298519 OKKZOXGNLSZHHD-UHFFFAOYSA-N 512.145 4.217 30 40 KIEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 409368767 LHYFJZNAWAPKKG-YLTSMTPHSA-N 522.355 4.323 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCC(=O)Nc1cccc(F)c1 409404071 JZXHKRDVBDXARQ-ULYJHAIXSA-N 556.388 4.145 30 40 KIEB COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)ccc1O 35163939 NTWGKNKINAARMK-VWLOTQADSA-N 507.514 4.378 30 40 KIEB COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@@H]1CCCO1)[C@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1 97939726 GPLUZJYGARNLRQ-GYERCMHNSA-N 564.591 4.401 30 40 KIEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1F 102377929 OKXHCGRQXKRKBG-ZHHPLPSFSA-N 502.970 4.020 30 40 KIEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)cc1 102489564 USNDMXKVZWHPOG-ONQGDUAMSA-N 522.642 4.407 30 40 KIEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccc(Br)cc3)oc12 102516269 BVZVESSTBOXCAW-ZHHPLPSFSA-N 555.425 4.348 30 40 KIEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OC 102521852 FDLZKDLLIHYADP-HOGKFDNTSA-N 517.420 4.230 30 40 KIEB C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OC(C)C)c(OC)c1)C(C(=O)OCC)=C(C)N=2 110413403 NDYYAVPNHWNLRJ-DBXPASCUSA-N 548.661 4.159 30 40 KIEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCC(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 118920653 CQHDIVJCAMTVFQ-AOVJXLQTSA-N 628.770 4.096 30 40 KIEB Cc1c(N(C)S(=O)(=O)c2cc(C(=O)OCC(=O)Nc3cc(Cl)ccc3C#N)ccc2Cl)c(=O)n(-c2ccccc2)n1C 150510685 AEOPLXYCVCIYRF-UHFFFAOYSA-N 628.494 4.284 30 40 KIEB C=CCn1c(C)c(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 208366547 AGRQPNMCHBXPLY-YNMQQHPQSA-N 557.672 4.265 30 40 KIEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1Br 408932775 DXHHVOLLQKFLSQ-XKKBFUJGSA-N 631.932 4.243 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OCc2cccc(Cl)c2)c1 408958471 VXCYIMNLLPYTNL-MEKONTDUSA-N 609.079 4.440 30 40 KIEB C=CCNC(=S)N/N=C/c1cc(I)c(OCCOc2ccc(C)c(C)c2)c(OC)c1 408973014 RIQKYPHUNSDULK-AFUMVMLFSA-N 539.439 4.358 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC 408980115 VCASRMGEQUDLHC-UNDLXJOSSA-N 597.693 4.465 30 40 KIEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(Br)c1)c1ccc(Br)cc1 1481093 WBNADKQPZORUJF-HXUWFJFHSA-N 550.247 4.122 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC(C)=O)c(Br)c4)c(=O)n32)cc1 2049341 FSCYPLFRVZNQTI-GJFKPFFXSA-N 597.487 4.051 30 40 KIEB COc1ccc(CCN2C(=O)[C@](NC(=O)c3ccco3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1OC 3627386 WVYLXTBEDZCOJK-VWLOTQADSA-N 520.504 4.056 30 40 KIEB Cc1ccc(S(=O)(=O)/N=C(\Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c2ccccc2)cc1 9722468 YJSHZDGIVCYJSR-UHFFFAOYSA-N 512.638 4.500 30 40 KIEB CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](CC(C)C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 59478079 GVDSFIDVXKSALL-HUKJRYIQSA-N 516.679 4.257 30 40 KIEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(OC)cc1Br 97939667 COXGWAZPXVSFKV-ZTHZXAOBSA-N 582.513 4.376 30 40 KIEB COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl 101311089 WKIKTHZBFIZFFM-OQGYQGFJSA-N 518.966 4.212 30 40 KIEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl 101311901 KGRHFVNYCHFSQE-GSXJYVHKSA-N 505.832 4.327 30 40 KIEB C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 118921752 JBTNOWZKLJGRBH-BQJZSDQASA-N 577.722 4.337 30 40 KIEB CC(=O)O[C@H]1C[C@H](O)C(C)(C)[C@@H]2C[C@@H](OC(C)=O)[C@@]3(C)[C@@H](CC[C@]4(C)[C@H](c5ccoc5)C(=O)[C@H]5O[C@]543)[C@@]12C 253529691 LZMUZSFHEIXIJR-FTRKHEBYSA-N 528.642 4.187 30 40 KIEB biogenic,in-vitro COc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3C)NC2=O)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 408752475 IPCLMFPHXGZINF-LPYMAVHISA-N 570.561 4.479 30 40 KIEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)cc1Br 408970350 GPGUFSMTSCGWHA-OGRZUZBBSA-N 643.556 4.159 30 40 KIEB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cccc(OCc4ccc(C#N)cc4)c3)c2=O)=N1 409033717 PARCVVKLNIQOCE-XQNWCSQWSA-N 535.625 4.249 30 40 KIEB C=CCOc1c(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc(Br)cc1OC 409041853 KAZXIXVEIGEJKT-GWXSLXSZSA-N 701.592 4.085 30 40 KIEB C#CCOc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1Br 409066585 BBKPRFTXRCZGAH-LICLKQGHSA-N 508.141 4.456 30 40 KIEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(I)c1OCC(=O)Nc1ccc(C)cc1 409075139 VDSRUCFTPBBTPX-BRJLIKDPSA-N 561.336 4.375 30 40 KIEB CCOC(=O)COc1ccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1Br 409165980 BQDIZXHLWXKFDP-VXLYETTFSA-N 501.358 4.499 30 40 KIEB CC(C)(C)OC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1N=NC2=CC=CC(=O)[C@@H]21 644163838 GVIHTTUDGOKSAO-UKILVPOCSA-N 516.554 4.241 30 40 KIEB Cc1ccc(Nc2nc(N/N=C/c3cc(Br)ccc3O)nc(N3CCOCC3)n2)c(Br)c1 6195186 ISODFXFMIJAAIZ-WYMPLXKRSA-N 563.254 4.437 30 40 KIEB Oc1ccc(I)cc1/C=N/Nc1nc(Nc2cccc3ccccc23)nc(N2CCOCC2)n1 8427486 ZKQJIQOGKFGSBX-CVKSISIWSA-N 567.391 4.361 30 40 KIEB COc1c(F)c(F)c(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c(F)c1F 14276279 FDCDEHIJHGDENQ-UHFFFAOYSA-N 511.419 4.234 30 40 KIEB C#CCOc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@@H](c1ccc(F)cc1)C(C(=O)OCC)=C(C)N=2 100305361 PRRCKZVJBVZWLG-CSJROMOCSA-N 526.589 4.103 30 40 KIEB N#C/C(C(=O)NCc1ccco1)=c1/s/c(=C\c2ccc(-c3cccc(Cl)c3)o2)c(=O)n1-c1ccccc1 100978575 YEJNSLPHQKCHOS-SYVFJETJSA-N 527.989 4.225 30 40 KIEB CCOC(=O)COc1c(I)cc(/C=C2/C(=O)N(c3ccc(C#N)cc3)N=C2C)cc1OCC 101602467 KZUOTSIEYUNULV-VXLYETTFSA-N 559.360 4.310 30 40 KIEB COC(=O)C1=C(N)n2c(s/c(=C/c3ccc(Cl)cc3Cl)c2=O)=C(C#N)[C@@H]1c1ccc(Cl)cc1Cl 102970351 OWLRCLXBYUDCLA-VNSQOFGGSA-N 553.254 4.124 30 40 KIEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](C(=O)OCC)[C@@H](O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118918676 IQENTYZAPUXXJH-OONLMXMCSA-N 576.734 4.468 30 40 KIEB N=C(NCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 238791390 ANAAWKCGELNJJW-HHHXNRCGSA-N 673.679 4.169 30 40 KIEB C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1OCC 408764678 YBDPEOZLQKIGDE-MHWRWJLKSA-N 609.214 4.439 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(OCc2ccc(C#N)cc2)c(Br)c1 408949550 LPXBGKLECDVHEF-UJAGWRAFSA-N 678.540 4.420 30 40 KIEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]12 409226498 ULAVJWNBRGBXNE-BGLCPKRTSA-N 610.626 4.185 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O[C@H](C)C(=O)O 409331077 CJSMEJUKEDYXEL-LSDHHAIUSA-N 515.408 4.473 30 40 KIEB CCOc1cc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)cc(I)c1OCC(=O)O 409334660 HWKPMYJQNRNODA-QHPHTGIFSA-N 530.365 4.028 30 40 KIEB Cc1ccccc1NC(=O)COc1ccc(Br)cc1C=Nn1c(O)nc2ccccc2c1=O 409359929 OGQOBRMRKPLFJQ-UHFFFAOYSA-N 507.344 4.073 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1O[C@@H](C)C(=O)O 1531342620 CJSMEJUKEDYXEL-NIWMEASBSA-N 515.408 4.473 30 40 KIEB CCCCC[C@H](O)/C=C/[C@H]1CC/C(=N/O)[C@@H]1CCCCCCC(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-] 12658902 JRHOQLWXJMCTOG-KGYTZBFASA-N 517.576 4.009 30 40 KIEB biogenic CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@H](C)NC(=O)c1ccccc1F 33736622 JWFKUHDEEGXJHF-AWEZNQCLSA-N 512.636 4.471 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 33784269 YLNRMHODYXFNAR-GOSISDBHSA-N 509.632 4.022 30 40 KIEB COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccncc2)cc(Br)c1O 97968060 SSZQWHVWBFGNTR-JOCHJYFZSA-N 553.365 4.108 30 40 KIEB CCCOc1ccc(/C=c2/s/c(=C(C#N)\C(O)=N\c3ccccc3OC)n(-c3ccccc3)c2=O)cc1OC 97968711 XMGLRNBOICVERG-FHAVRIBWSA-N 541.629 4.496 30 40 KIEB CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 101319241 JWAFMNSQDRSCAC-NEWRJPHWSA-N 506.093 4.339 30 40 KIEB CC(C)CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1 102076688 VFWOTUFMBOBTMV-WMRKGWLDSA-N 534.653 4.189 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1sc2c(c1C(=O)OCC)CCCC2 102797551 CKZLABVKKHEXIP-UHFFFAOYSA-N 599.735 4.259 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 106374824 SBTLRQGYEXMOBQ-INIZCTEOSA-N 544.475 4.386 30 40 KIEB C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1OCC 409030220 CNHOQEPFCQBCKY-CTHKJOMYSA-N 664.777 4.275 30 40 KIEB C#CCOc1c(I)cc(I)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2 409036792 BMQCLXXOHPMJOC-IMEWXKHHSA-N 710.331 4.020 30 40 KIEB C=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@@H](C)C(=O)OC 409278299 CRUZIUWXNYCWOZ-HNNXBMFYSA-N 528.403 4.281 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc(OC)c1O 409333907 FVFXQIZRGSPHPA-HMXFMCBNSA-N 582.678 4.387 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 409358976 MGDHFRZBDSTHGE-UHFFFAOYSA-N 506.415 4.440 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCc3nc(-c4cccs4)no3)C[C@H]1C)C2=O 604405187 MOKFMWUTXMRZIE-BGJPBQGDSA-N 501.948 4.065 30 40 KIEB biogenic CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)OC(C)C)c([N+](=O)[O-])c1 1531268426 BANWZUHRSMQFAR-RPPGKUMJSA-N 561.389 4.241 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)ccc1OCC 38200270 IQFZLJBFRIOZDP-OGRZUZBBSA-N 502.636 4.234 30 40 KIEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc2c(cc1Br)OCO2 97939703 BBVHITNCPLTGQS-SIJSFFJVSA-N 566.470 4.087 30 40 KIEB COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1 100496773 NOYAEPOMJGQDFT-JBCNATCCSA-N 506.536 4.060 30 40 KIEB COc1ccc(-c2oc(NC(=O)COC(=O)CNC(=O)c3ccccc3)c(C#N)c2-c2ccc(OC)cc2)cc1 102933751 PHFCZTYDRDYVNP-UHFFFAOYSA-N 539.544 4.414 30 40 KIEB CC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 408730719 UOMJBYOZQSGEMG-GVMLUORFSA-N 528.590 4.058 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Br)c(OC)c(OC)c4)c(=O)n32)cc1 408859436 WUVALSIUNIUHLZ-FCKOQQNDSA-N 599.503 4.143 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 408986215 OPDGVVDEMFMQLS-QPWQWLJXSA-N 586.069 4.500 30 40 KIEB C=CCc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)N1CCOCC1 409297142 SBGFLGMYOYFSLV-UHFFFAOYSA-N 583.483 4.139 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(=O)OC 409318794 ZOXXVJWYZNBOFT-UHFFFAOYSA-N 515.408 4.002 30 40 KIEB Cc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)n1-c1ccc(OCC(=O)Nc2cccc(F)c2)cc1 409404598 DWUBRMNXUJJWBK-LNYGVPGBSA-N 526.568 4.392 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)cc1OC 8415919 CJBSGIZFQULTOO-XCRWMPKNSA-N 549.620 4.426 30 40 KIEB Cc1sc(-c2ccccc2)nc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1 8827513 JNLYWGXMCHJULL-JOCHJYFZSA-N 509.653 4.481 30 40 KIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@]23C(=O)N(CCCC)c2ccccc23)cc1 9557121 UEHUUSMPPDKUKH-CHJDUVSTSA-N 516.594 4.310 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)cc1OCC 20391892 REXBWTKKAGPXPF-WXTAPIANSA-N 506.599 4.113 30 40 KIEB CCCOc1ccc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1 20560965 TYQBNQGNESHRAR-YTJPUZGESA-N 501.645 4.385 30 40 KIEB OC(COCCC(F)(F)C(F)(F)Br)COCCC(F)(F)C(F)(F)Br 103538986 JZHQZQXFNPILEK-UHFFFAOYSA-N 506.022 4.407 30 40 KIEB CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cn(CC#N)c4ccccc34)c(=O)n2[C@@H]1c1ccc(Cl)cc1 103789132 NNOCMGJKXFJRPA-VLOXRPPESA-N 570.980 4.472 30 40 KIEB C[C@]12C[C@@H](OC(=O)C(F)(F)F)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21OCO[C@]12COCO2 118918425 AUFIFAZQWMGPNW-PUQLTHHRSA-N 500.510 4.046 30 40 KIEB C=CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@H](c1cccs1)C(C(=O)OCC)=C(C)N=2 408770479 XZQQHQYWWAMBQP-CNSVBDKNSA-N 501.029 4.078 30 40 KIEB COc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)ccc1OCC(N)=O 409293180 HCSYGYHGDLIGKN-UHFFFAOYSA-N 547.365 4.327 30 40 KIEB COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4cc(C(C)C)c(OC)cc4C)c(=O)n32)c(OC)c1 708505 RZWLUBPCMVUZLA-CCVBWGSMSA-N 520.651 4.282 30 40 KIEB Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(c3ccc(F)cc3)CC2)cc1 2376094 PBEJJHLJQLRGQP-RUZDIDTESA-N 501.587 4.443 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C 9271158 ZQLUFKDDEMPNAT-FQEVSTJZSA-N 508.552 4.347 30 40 KIEB COc1cccc(NC(=O)C[C@@H]2S/C(=N/S(=O)(=O)c3ccc(F)cc3)N(C3CCCCC3)C2=O)c1 35352719 YQOSXMYPERASBD-BPMVYWJCSA-N 519.620 4.185 30 40 KIEB C#CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccc(F)cc1)C(C(=O)OCC)=C(c1ccccc1)N=2 100216082 CCCCHJIIKHRHSE-PDUUCECCSA-N 538.600 4.087 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2Cl)c(C)c1 102873329 BUVOTWQFYUZDSP-ZHHPLPSFSA-N 519.425 4.454 30 40 KIEB C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1 223449315 HYEMFZSDKYISOC-NDEPHWFRSA-N 537.657 4.129 30 40 KIEB CC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2[C@@H]1c1ccc(-c2ccc(Br)cc2)o1 408729981 MFZCFZYHAQPKQF-FNUHDPNESA-N 509.381 4.440 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(OC)c1OCc1ccc(Br)cc1 408915097 URXUEDFQPOEMRI-WOJGMQOQSA-N 501.402 4.022 30 40 KIEB CCOc1cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1cccc([N+](=O)[O-])c1 408939545 BIKMCXDLWOWSRS-YTUNMURWSA-N 663.684 4.093 30 40 KIEB N#Cc1ccccc1NC(=O)[C@@H](OC(=O)c1ccc(Cl)cc1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)O 409376406 XYGAHTXSNDLAFR-LEWJYISDSA-N 527.316 4.339 30 40 KIEB COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(=O)N1CCOCC1 1531123984 YOMVXCQAFXSHGM-NUJZUDFISA-N 591.890 4.238 30 40 KIEB COC(=O)COc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1I 1531215956 IFODDNXFBQOVDX-GATIEOLUSA-N 598.235 4.495 30 40 KIEB COc1ccccc1N1CCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(C)cc2)CC1 9375492 HBXCIKQYXGNLTM-SANMLTNESA-N 513.623 4.312 30 40 KIEB CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc(Br)c1OCC(=O)OC 408788520 KQDJVWBQRNYPEG-GQAVQUARSA-N 549.399 4.332 30 40 KIEB C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc(OCC)c1OCC 408953390 WDUUGWUBLLAXOF-VBSNSAIWSA-N 592.714 4.341 30 40 KIEB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cc(Cl)cc(Cl)c3OCC#N)c2=O)=N1 409050258 SYXKDSBHTTXWOM-SRKIZSPNSA-N 528.417 4.007 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(=O)O 409311664 HATSQOQIPQDXKV-CQSZACIVSA-N 501.381 4.084 30 40 KIEB N#CCN1CCC(c2cccc(Nc3nc(C(=O)N4CCC(Oc5ccccn5)CC4)cs3)n2)CC1 585294470 RUSYRUNAHNLAJL-UHFFFAOYSA-N 503.632 4.063 30 40 KIEB COC(=O)C1=C(N)n2c(s/c(=C\c3ccc(Cl)cc3Cl)c2=O)=C(C#N)[C@@H]1c1ccc(Cl)cc1Cl 1897708 OWLRCLXBYUDCLA-HELGNCAXSA-N 553.254 4.124 30 40 KIEB COc1cc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2ccnc2)ccc1O 8926642 LMUYKQGCIUXQOY-NRFANRHFSA-N 512.360 4.028 30 40 KIEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccs1)c1ccc(OCc2ccccc2)cc1 9244147 VKYHLMYUJGWFAG-VWLOTQADSA-N 504.608 4.238 30 40 KIEB C=CCN1C(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccccc3[N+](=O)[O-])c(OCC)c2)SC1=S 13940153 NEDXFMGURQLKTL-AQTBWJFISA-N 506.583 4.148 30 40 KIEB O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 32639427 VDMRGEJTMRGFNX-TUBZRUKKSA-N 504.939 4.039 30 40 KIEB C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc2ccccc12 33758029 UHVQPZDZPYZIDF-UHFFFAOYSA-N 501.612 4.329 30 40 KIEB CC(C)CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)c1 97967441 LBTKCCFKQZWWJR-MUUNZHRXSA-N 550.652 4.183 30 40 KIEB Cc1ccc(C)c(Nc2nc(N/N=C\c3cc(Br)c(O)c(Br)c3O)nc(N3CCOCC3)n2)c1 102772671 TUSYTBWWHXUDMQ-GATIEOLUSA-N 593.280 4.451 30 40 KIEB C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1I 408762317 JZEFNQXKCZGUSI-XNTDXEJSSA-N 565.161 4.041 30 40 KIEB N#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=S)N(c2cccc(Cl)c2Cl)C1=O 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541.456 4.426 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC#N)c4ccccc34)c(=O)n2[C@H]1c1ccccc1OC(C)C 408939166 MYHGGNMPZKPDEZ-BIWBSIMWSA-N 540.645 4.064 30 40 KIEB C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c1 408952090 VIDIHSLVWCHMNU-PCJRJIAFSA-N 549.652 4.285 30 40 KIEB CCOC(=O)c1ccc(Cn2cc(/C=N\N[C@@H](O)COc3ccc([C@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)c3ccccc32)cc1 408958911 XHUQRNVQFNDOAT-LIVLMONESA-N 669.735 4.387 30 40 KIEB C=CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC 409047375 MKXZQQXOFYSRMP-RNHBDSLOSA-N 525.026 4.025 30 40 KIEB CCOC(=O)COc1c(I)cc(/C=C2\SC(NC(=O)c3ccccc3)=C(C(=O)OCC)C2=O)cc1OC 409051745 GAHZTIYRAAMRGN-UYRXBGFRSA-N 637.448 4.103 30 40 KIEB N#Cc1ccccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)o1 409140106 HXCUFQMTSUCPGG-BUVRLJJBSA-N 514.563 4.330 30 40 KIEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(I)c1O[C@H](C)C(=O)O 409296650 IXEXXWBBEWJSRW-GFCCVEGCSA-N 614.234 4.459 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(N)=O)cc1Br 409310391 UMHOFSKZQTVQJL-UHFFFAOYSA-N 566.250 4.019 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@@H](C)C(=O)OC)c([N+](=O)[O-])c1 409314187 FKXGVECEFLIGHF-AWEZNQCLSA-N 561.389 4.241 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)O 409332129 JXZUQNHKWYPRJT-UHFFFAOYSA-N 537.754 4.409 30 40 KIEB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCc4ccccc4C#N)cc3Br)C2=O)o1 409400954 WJMWXCVKSMAVDB-UKWGHVSLSA-N 566.364 4.381 30 40 KIEB O=C(/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21)c1ccc(S(=O)(=O)N2CCCC2)cc1 3169152 LOEBVJHBZRNVSF-VYIQYICTSA-N 572.428 4.118 30 40 KIEB COc1ccc2c(CCN/C(=N\C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)Nc3nc(C)cc(C)n3)c[nH]c2c1 8758490 NTQJACUYGPLIRK-JXMROGBWSA-N 558.639 4.449 30 40 KIEB CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC)[C@@H]3c2ccc3c(c2)OCO3)cc1OC 97939670 KAQQNHCRMPBFSE-NGOKVRLYSA-N 535.593 4.374 30 40 KIEB Cc1c(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)c(N2CCN(Cc3ccccc3)CC2)n(C)c(=O)c1C#N 97947517 DQZQOQAZDRBHLL-DIBXZPPDSA-N 569.756 4.332 30 40 KIEB Oc1c(I)cc(I)cc1/C=N/CC(O)C/N=C/c1cc(I)cc(I)c1O 97961997 DSDOCFVXOUDSOI-WFEWZNOJSA-N 801.926 4.415 30 40 KIEB CCOC(=O)[C@@H]1C(=O)C2=C(c3c(C)n[nH]c3N[C@@H]2c2ccc(N(C)C)cc2)[C@H](C(=O)OCC)[C@@H]1c1ccccc1 100998581 ZAWCTHSPVNCNTQ-UICHKGEESA-N 542.636 4.430 30 40 KIEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)cc1F 102615187 PGRKCYPIESBLLM-ZHHPLPSFSA-N 502.970 4.020 30 40 KIEB C=CCOc1ccc(C(=O)[C@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@]23C(=O)Nc2ccccc23)cc1 102773684 DWDPYYVDAOVSMO-KNWZFJHESA-N 505.574 4.266 30 40 KIEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc3ccccc3c2)S/C1=N/c1cccc(S(=O)(=O)N(C)C)c1 102962566 JIGPYNFINRPTMC-ZKZPFDSASA-N 522.652 4.236 30 40 KIEB COC(=O)COc1c(Br)cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC 409106058 LWKKFSOVNVBPQD-LIMNOBDPSA-N 506.231 4.383 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@H](C)C(=O)O)c(OC)c1 409317555 VIWFHRFVSBWWFP-ZIAGYGMSSA-N 532.391 4.424 30 40 KIEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1 3278735 VVIBWOIPGVQWHR-UHFFFAOYSA-N 543.992 4.333 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OC 97952271 SGSZKSDCRNLPDD-OAQYLSRUSA-N 538.578 4.437 30 40 KIEB CCCCCCCCn1c(N/N=C/c2cc(Br)ccc2OC)nc2c1c(=O)[nH]c(=O)n2C 97969469 SYQYLVKLFPFKMV-ZVHZXABRSA-N 505.417 4.001 30 40 KIEB O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1)C1CC1 101299615 QFYLPNWKFGJNPN-UEKNMVOQSA-N 509.697 4.157 30 40 KIEB Cc1ccc(S(=O)(=O)/N=C2/C=C(Nc3c(C)n(C)n(-c4ccccc4)c3=O)C(=O)c3ccccc32)cc1 102629408 HLDKHBYPTRWTAX-KRUMMXJUSA-N 512.591 4.163 30 40 KIEB COc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(I)c1OCc1ccccc1C#N 408692423 MEWJUIKEAUZCLK-VXLYETTFSA-N 571.371 4.155 30 40 KIEB C=CCN1C(=O)/C(=C/c2cc(OCC)c(OCc3ccc([N+](=O)[O-])cc3)cc2Br)C(=O)NC1=S 408902911 RZKVQFSFIJVJGC-LICLKQGHSA-N 546.399 4.148 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC(=O)OC 409322391 JVNSLXLYHCDRMY-CQSZACIVSA-N 502.365 4.115 30 40 KIEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3cc(I)c(O)c(I)c3)C2=O)s1 409334588 HMWWHGRRMQCPBL-BGOSMOSGSA-N 583.214 4.433 30 40 KIEB COC(=O)[C@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)[C@]2(C)C=O)[C@@H](O)[C@@H](O)[C@@H]1O 1857787597 LHZZULHOQSQSJN-IZNWZSSXSA-N 660.845 4.418 30 40 KIEB CS(=O)(=O)O[C@@H]1CO[C@@H](c2ccccc2)O[C@@H]1[C@H]1O[C@@H](c2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]12 4804737 QZRQJAIZGFNLMK-LEXXOAEMSA-N 554.617 4.042 30 40 KIEB C#CCOc1c(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)cc(Br)cc1OC 9235931 VILMMKCSVRLCHO-WGOQTCKBSA-N 522.407 4.445 30 40 KIEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl 32634694 DBAHSWDGPOUKCV-ZKACAFABSA-N 505.832 4.327 30 40 KIEB C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N[C@@H](Cc5ccccc5)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O 70692349 JLGXRFMSQCSQOK-HNCHIHRESA-N 508.659 4.495 30 40 KIEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccc(O)cc3)cc2)c1 102712227 YVNJUUHNVDRVOK-MIOXIQPJSA-N 542.632 4.424 30 40 KIEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102735098 MAIIOTXKVZDBCI-MNEKTFPPSA-N 504.627 4.277 30 40 KIEB CCOc1cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1cccc(F)c1 408958542 WGEGPIOWNYWDCF-POTNBDKBSA-N 636.677 4.324 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1 409035298 JNHIQZYXRKRDQF-BIWBSIMWSA-N 548.661 4.159 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)OC)c(OCC)c1 409324778 VKGSXFWZUVBFHC-HNNXBMFYSA-N 516.392 4.333 30 40 KIEB O=C(COc1c(Br)cc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccccc1 409406471 KAVFALVJMIDJAK-MFRYECHYSA-N 528.790 4.261 30 40 KIEB COC[C@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C(F)(F)F)c2)CC1 9380766 UWRNXODSMDSXTO-FXAWDEMLSA-N 513.520 4.160 30 40 KIEB COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1OC 9455963 JMAWIFHWWFLBAX-AREMUKBSSA-N 501.535 4.296 30 40 KIEB C=CCN(C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1nc(-c2ccc(Cl)cc2)cs1 13146462 LWOJIXAZVMRAIE-UHFFFAOYSA-N 504.033 4.317 30 40 KIEB Oc1c(Br)cc(/C=N\Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c(O)c1Br 101055430 JYKQTTOJDLHHLN-FMCGGJTJSA-N 555.275 4.234 30 40 KIEB COc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3OC)N(/N=C/c3ccc4c(c3)OCO4)C2=O)c([N+](=O)[O-])c1 102925627 UGULTKGUZBMTMF-QQUGPZHDSA-N 577.575 4.335 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OCC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 105517678 ZFHJRPHFNOZGRI-JPAPTLSNSA-N 623.687 4.376 30 40 KIEB COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CO/N=C1/C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 118918750 CWWFMLSGAXITSE-UYKTVQNZSA-N 550.696 4.455 30 40 KIEB COc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Cl)NC2=O)cc(Br)c1OCC(=O)O 408748958 JNNVIJDMMJDDFC-GIDUJCDVSA-N 542.751 4.374 30 40 KIEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OCC 408989590 UDQZSLRXBWCQEQ-ODRZPYGQSA-N 564.663 4.346 30 40 KIEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(OCC)c1OCc1ccc(F)cc1 409134696 SVXWWLMRKSILFB-LFVJCYFKSA-N 540.613 4.427 30 40 KIEB CCN1C(=O)/C(=C\c2cc(Br)ccc2O)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409162132 CWBBULNMJODVIW-SQJAOTTLSA-N 516.417 4.251 30 40 KIEB CCOC(=O)COc1c(Cl)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC 409289216 LKPBHAFDRMMVSM-UHFFFAOYSA-N 522.783 4.208 30 40 KIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCc1ccc(C(=O)O)cc1 409344793 KQQOPEHQVYETHX-UHFFFAOYSA-N 585.354 4.265 30 40 KIEB COc1ccc2c(CCN/C(=N\C(=O)/C=C/c3ccc4c(c3)OCO4)Nc3nc(C)cc(C)n3)c[nH]c2c1 16957077 RXMXTTRKKGTAML-WEVVVXLNSA-N 512.570 4.152 30 40 KIEB CCOc1cc(Br)c(N2/C(=N\C(=O)Cc3ccc(OC)c(OC)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OCC 101311325 AXNIOSFJDVUMRJ-WBUQLNPZSA-N 613.552 4.108 30 40 KIEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 102527466 HUBZOJGYGHUOHT-IUKMQXEJSA-N 505.571 4.201 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(OC)cc2)nc1C 102886528 ODWIXSKISJGWPU-HJFSGKHBSA-N 520.563 4.196 30 40 KIEB NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1 103764074 CAAOCFQUCRQTEI-SSDVNMTOSA-N 530.569 4.357 30 40 KIEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](Cc5ccc(O)c([N+](=O)[O-])c5)C(=O)OC)CC[C@]4(C)[C@H]3CC[C@@]21C 118918716 GCCJBFBIMQSRGZ-KASLPLCASA-N 607.704 4.200 30 40 KIEB COC(=O)COc1c(Cl)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409275598 KKBIBXXZYQMYRF-UHFFFAOYSA-N 522.783 4.378 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1OCC 409275958 NIVFUKIUSKVKAV-HMAPJEAMSA-N 555.450 4.481 30 40 KIEB CCNC(=S)N/N=C/c1cc(I)c(OCc2ccccc2)c(I)c1 409372440 KVTCFXOOJSWOKA-UFFVCSGVSA-N 565.218 4.293 30 40 KIEB O=C(COc1ccc2ccccc2c1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O)N1CCOCC1 1531384897 NDLVOBGMRLTFMY-UZWMFBFFSA-N 518.573 4.337 30 40 KIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Br)cc2)c(C)c1 1103562 UPUPBZFSNWOORW-QHCPKHFHSA-N 529.431 4.067 30 40 KIEB COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)cc(Br)c1O 9464805 QYLILYAPZFQONN-SFHVURJKSA-N 503.280 4.382 30 40 KIEB COc1cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)cc(Br)c1OCc1ccccc1 31867277 LNPPVFMHLSBIGT-WKIKZPBSSA-N 516.371 4.248 30 40 KIEB COc1ccc(-c2csc(N3N=C(C)/C(=N\Nc4ccc5ccccc5c4S(=O)(=O)O)C3=O)n2)cc1 100005414 BPZRAKOXQGWRDV-SZXQPVLSSA-N 521.580 4.409 30 40 KIEB O=C1CC(c2cccs2)CC(=O)C1=CNCCN1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 100428885 XNMONNIHSPMNRU-UHFFFAOYSA-N 521.470 4.394 30 40 KIEB CCOc1cc(Br)c(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OCC 101311134 LNYZCBZWJCRODX-QSXARVNPSA-N 539.473 4.162 30 40 KIEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)ccc1OCCC(C)C 102895812 GXUDADFTRKRDLQ-VEZPTTSMSA-N 594.705 4.425 30 40 KIEB C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(N(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 150357169 JRYHIQAPQFOZTC-OWXSRONMSA-N 659.546 4.042 30 40 KIEB C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 223373570 HGHTVZJSURXNEZ-HHHXNRCGSA-N 540.085 4.174 30 40 KIEB C#CCn1c(C)c(/C=c2\sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 408827303 CQPOWJYYZDZOOK-DBXPASCUSA-N 509.631 4.003 30 40 KIEB C=CCOc1c(Br)cc(Br)cc1/C=N\N[C@@H](O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC 408940851 CMBIQKQCGCQPCX-RXKYXHDOSA-N 682.366 4.297 30 40 KIEB O=S(=O)(N/N=C\c1cc(Br)c(I)o1)c1ccc2ccccc2c1 408954753 UYGRROCICHMOLW-NVMNQCDNSA-N 505.131 4.112 30 40 KIEB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cccc(OCc4ccc(C#N)cc4)c3)c2=O)=N1 409033716 PARCVVKLNIQOCE-RGFRMHDHSA-N 535.625 4.249 30 40 KIEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1Br 409043717 ACWRQULVSAOJLL-VGOFMYFVSA-N 551.147 4.351 30 40 KIEB CCOC(=O)COc1c(Br)cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1OCC 409161798 AYUZWBAEFCWVSB-HLHVZBCLSA-N 632.533 4.496 30 40 KIEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC(=O)O 409274464 DFYKGTAYMZLMNH-UHFFFAOYSA-N 568.178 4.299 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1ccc(Cl)cc1Cl)C2=O 524729223 KKJFZJGIHMUEGA-INFYLKHNSA-N 632.884 4.496 30 40 KIEB biogenic Brc1ccc(/C=N/Nc2nc3nonc3nc2N/N=C/c2ccc(Br)cc2)cc1 8404297 XAQWMNIYNXMRDA-VGENTYGXSA-N 516.157 4.430 30 40 KIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 16805736 PNLKJSHDYGCYGS-RUZDIDTESA-N 524.614 4.197 30 40 KIEB CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)c1 20358223 KMAPVCWHXSGGNK-KMRXNPHXSA-N 534.653 4.490 30 40 KIEB COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1 32508190 VXMVCDYGYWYSPE-WUGQUYCZSA-N 522.648 4.118 30 40 KIEB O=C(C[C@H]1S/C(=N/c2ccc(Cl)cc2)N(CCCN2CCCC2=O)C1=O)Nc1ccc(F)cc1 102918981 FDHGBPKZEOTAEX-ZNMPCZAUSA-N 502.999 4.452 30 40 KIEB CC1(C)C[C@H]2C[C@@](C)(CN2S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3sccc3C#N)c2)C1 103102610 JRSDGWVTTINWSM-MHECFPHRSA-N 501.630 4.005 30 40 KIEB C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl 109229873 KBKIVSSMEHUVLA-UHFFFAOYSA-N 565.837 4.449 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(C#N)cc4)cc3)c(=O)n2[C@H]1c1cccs1 408770568 ZBYLABKIDRGERV-RISWYLRJSA-N 541.654 4.310 30 40 KIEB CCOc1cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccccc1F 408959045 YCDPRZOFTUPLQX-XQFWEPFESA-N 636.677 4.324 30 40 KIEB CCc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Br)c(OCC#N)c(Br)c3)C2=O)cc1 408982407 GWOYRHDQZOMLBG-DHDCSXOGSA-N 533.176 4.343 30 40 KIEB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(I)c2)C1=O 409095338 HEMRVIRQNGZLOM-UZPSYVQNSA-N 548.358 4.340 30 40 KIEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)c1OCC(=O)N1CCOCC1 409281327 KWSKKBALYDPQQK-UHFFFAOYSA-N 583.483 4.335 30 40 KIEB C[C@]12C=C/C(=N\OCC(=O)N[C@H](C(=O)O)[C@H](O)c3ccccc3)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 8952067 NAXGFINKMZYUEU-JZHIDNJKSA-N 536.669 4.152 30 40 KIEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC 9185086 FIXPGSIGQZUZDC-VWLOTQADSA-N 505.571 4.358 30 40 KIEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)ccc1OCc1ccccc1 102531387 VVYIXKBHQQSREP-DFXXOVSGSA-N 527.621 4.113 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1C 102932457 JQWXXLIZKNCQKW-ZHHPLPSFSA-N 519.425 4.454 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(Br)c(C)c1 103722759 RNYWTDWZOTYQJS-UHFFFAOYSA-N 560.474 4.213 30 40 KIEB Cc1ccc(S(=O)(=O)NC2=C(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C(=O)c3ccccc3C2=O)cc1 135944425 SDZHKTXWJYQOHV-UHFFFAOYSA-N 555.578 4.405 30 40 KIEB C=CCNC(=S)N/N=C/c1cc(I)c(OCCOc2ccccc2C)c(OC)c1 408971955 MTLFWTPORROFJQ-ZVHZXABRSA-N 525.412 4.050 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1O[C@@H](C)C(=O)O 409286743 ZOCSJOKZODQTOW-NSHDSACASA-N 523.181 4.218 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O[C@H](C)C(=O)OC)c([N+](=O)[O-])c1 409300018 WPLVBFPLQXAFJM-LLVKDONJSA-N 582.205 4.215 30 40 KIEB Cc1cc(Nc2nc(C(=O)NCC3(c4ccccc4)CCOCC3)cs2)nc([C@@H]2CCCN(CC#N)C2)n1 585294436 RIRVZUOQGALRBT-OAQYLSRUSA-N 531.686 4.166 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1O[C@@H](C)C(=O)O 1531255893 UMCBEAYFNUWIPN-IXORVSQSSA-N 515.408 4.302 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)O)c(OC)c1 1531282404 SWFGPHZOMUTHLT-OBPDLJBASA-N 518.364 4.035 30 40 KIEB COc1cc([C@H](CC(=O)N[C@H](C)C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O 1547208938 MKZRDDCHZVQOGZ-SRDLKLBKSA-N 776.239 4.293 30 40 KIEB biogenic COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Oc3ccccc3)cc2)cc1 32504254 UKCFCQULLHRHGF-WRBPGETISA-N 508.621 4.332 30 40 KIEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCCCC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 97946145 JXLVRLFJFBYTDK-WHNPURCTSA-N 548.661 4.161 30 40 KIEB CCOc1cc(Br)c(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OCC 101311248 APLBMARHVPRVKB-AUVATAAUSA-N 567.527 4.481 30 40 KIEB O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 101311729 SCQARKXMIHMBAO-HZVGBVKNSA-N 538.491 4.405 30 40 KIEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C 102879062 JLTSMUIEEKKRMN-CJJGVWJISA-N 537.613 4.226 30 40 KIEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1I 408742609 WTTGVYDOEIODMW-NTEUORMPSA-N 600.150 4.127 30 40 KIEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(I)o2)C1=O 409008514 ZNRZYWMAYMYRJE-UVTDQMKNSA-N 509.321 4.054 30 40 KIEB C#CCOc1ccc(Br)cc1/C=C1\SC(NC(=O)c2ccccc2)=C(C(=O)OCC)C1=O 409054291 UKGOIYSXNDSXRY-RGEXLXHISA-N 512.381 4.323 30 40 KIEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O 409162467 VLWZGMIGUKZIPL-PXFLFTKISA-N 518.323 4.289 30 40 KIEB Cc1ccc(NC(=O)COC(=O)c2ccc(/C=N\N(C)c3nc(N4CCCCC4)nc(N4CCCCC4)n3)cc2)cc1 409193818 FMLXYRJDDBYXBV-QXPFVDMISA-N 570.698 4.426 30 40 KIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCc1cccc([N+](=O)[O-])c1 409359162 NGEXLHGKNRHPFO-UHFFFAOYSA-N 586.342 4.475 30 40 KIEB Cc1ccc(S(=O)(=O)NC2=C(N3CCN(c4cccc(Cl)c4)CC3)C(=O)c3ccccc3C2=O)cc1 8741091 DBAFHKBZSQDMCR-UHFFFAOYSA-N 522.026 4.040 30 40 KIEB CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)c1 20358224 KMAPVCWHXSGGNK-RBTNQOKQSA-N 534.653 4.490 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc1OC 27529807 SLHNAKRVWMGWMG-DMZKTXOQSA-N 507.568 4.360 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1 100189687 YEEXNQHVZNBUMX-CMISJSSVSA-N 548.661 4.161 30 40 KIEB CCCCCCCCn1c(N/N=C\c2cc(Br)ccc2OC)nc2c1c(=O)[nH]c(=O)n2C 100896112 SYQYLVKLFPFKMV-OYKKKHCWSA-N 505.417 4.001 30 40 KIEB CCOc1cc(Br)c(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCC 101311231 KMJSVRVZBUFHAU-WHSSRWCZSA-N 571.490 4.230 30 40 KIEB C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1 109641745 GFNRDZRHGUPUBP-UHFFFAOYSA-N 545.419 4.104 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(-c5ccc(C(=O)OC)cc5)o4)c(=O)n32)cc1 408848194 QNACGMYVCQCXMT-FHMSYZJOSA-N 584.650 4.410 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Cl)c(OC(C)C)c(OCC)c1 408948528 KQKQWGXIECZNFQ-IAOUCNKTSA-N 605.088 4.046 30 40 KIEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc(OCC)c1OC 409205148 MTWBGPZXHJUXPP-LPYMAVHISA-N 510.568 4.269 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)OC)c(I)c1 409282775 NWQRYMDQNWYUOZ-GFCCVEGCSA-N 584.208 4.149 30 40 KIEB COC(=O)COc1c(Br)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409306423 PUEAVRBQHVEMDG-UHFFFAOYSA-N 567.234 4.488 30 40 KIEB CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1 409322111 KNJZILYKSIKXIA-QGZVFWFLSA-N 616.469 4.099 30 40 KIEB CCN(CC)S(=O)(=O)c1ccc(C(=O)/N=C2/N=C3C=CC(Br)=CN3Cc3ccccc32)cc1 3177259 HUEBZTISWLKEMR-SLEBQGDGSA-N 527.444 4.324 30 40 KIEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccc(Br)c2)cc(OC)c1OC 18198192 YILODDKXIDHTNI-PEBXRYMYSA-N 511.376 4.482 30 40 KIEB CCOC(=O)COc1c(Br)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OC 59105921 PQNFGXRGRQFROJ-LICLKQGHSA-N 509.353 4.430 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1 100189682 YEEXNQHVZNBUMX-DBXPASCUSA-N 548.661 4.161 30 40 KIEB C#CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(F)cc1)C(C(=O)Nc1ccccc1)=C(C)N=2 100303458 AJUUZJSAXGRNLW-XKGHIZKOSA-N 523.589 4.025 30 40 KIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2O)[C@@H]1c1ccc(OC)c(OC)c1 101162878 RZGHDPDDTRDKAP-QHCPKHFHSA-N 547.446 4.482 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc(OC)c1OCC(=O)O 103872812 AKGUBCCODVHKPL-NTEUORMPSA-N 521.378 4.025 30 40 KIEB C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 107827722 VROVCSOEZXFIJI-YRNVUSSQSA-N 558.060 4.204 30 40 KIEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 107973493 XNGRNRDWVIVNHX-CQSZACIVSA-N 530.994 4.256 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 253562255 DBLWBCVBSZTWIW-KCMPVJEQSA-N 552.381 4.332 30 40 KIEB C#CCOc1ccc2ccccc2c1/C=c1\sc2n(c1=O)[C@H](c1cc(Cl)ccc1OC)C(C(=O)OC)=C(C)N=2 408949927 SXPPAZGMQJKNDT-ZGOFBEGVSA-N 559.043 4.235 30 40 KIEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12 409031070 GMPCZJMHHHDSDM-XUSJLQKNSA-N 610.626 4.185 30 40 KIEB COC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409305685 OHTXTHLFXCVRER-MRXNPFEDSA-N 508.531 4.184 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc(OC)c1O 409337334 UCMTWHUJSHTSJT-AHNSQEAUSA-N 612.704 4.396 30 40 KIEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409357424 IBPAZGUCCGFZGT-HSZRJFAPSA-N 521.643 4.417 30 40 KIEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1[C@@H](C)NC(=O)c1ccccc1 409360924 QQWSUARPJLSOCL-CQSZACIVSA-N 500.968 4.248 30 40 KIEB C[C@@H](Oc1c(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-])C(=O)O 409403543 IJKKXILGAQOONO-CQSZACIVSA-N 537.326 4.468 30 40 KIEB CCOc1ccc(Br)cc1/C=c1/s/c(=C(\C#N)C(=O)Nc2ccc(OC)cc2)n(-c2ccccc2)c1=O 1765262 YKZDVGRAZDNLDN-QUTFRIDHSA-N 576.472 4.211 30 40 KIEB CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(OCC)c(OCC)cc1Br 32506287 OSFXXAIZIDMHPB-XJGHBGDUSA-N 519.483 4.038 30 40 KIEB Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(OCc3ccccc3)cc2)c1 32508178 QGLLRIZXBVGURW-CRBNOVAWSA-N 506.649 4.418 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 59418481 XDJQPWHJHIHUFI-FCKOQQNDSA-N 525.026 4.025 30 40 KIEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)cc1OCC 102896613 RWPIWIMIZKXAGD-CZNAVJSXSA-N 516.550 4.272 30 40 KIEB CCCCCCCCOc1ccc(CC2(CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=O)N(C)C2=O)cc1 217372831 AYBKYAPSLLKMNR-IZZNHLLZSA-N 576.738 4.286 30 40 KIEB C=CCOc1c(Br)cc([C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1Br 408568819 USXJCPMCCGRCDZ-DFJMNXOESA-N 537.208 4.345 30 40 KIEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)c(OCC(=O)OC)c(OC)c3)S2)cc1 408956017 ZOEQRSHEJYTQKN-WOJGMQOQSA-N 521.389 4.300 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OC)c1OCc1ccc(Cl)cc1 408958330 VSSNVWVYCOXWII-QQSWJJLXSA-N 639.105 4.448 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC#N)c4ccccc34)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br 409087515 CUFZEISGMFFXQY-ZWTBYVTRSA-N 635.540 4.446 30 40 KIEB CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)C(=O)OC 409288510 APDUCUIKNHOUHJ-CQSZACIVSA-N 561.389 4.412 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O)c([N+](=O)[O-])c1 409325701 ZTXIHEGTVWNRIZ-UHFFFAOYSA-N 510.142 4.370 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 409358509 KZWSATCUAPFVOO-FHQMNNMHSA-N 594.649 4.466 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1O[C@@H](C)C(=O)OC 1531310304 YUXRWGOYHOSPGX-XHCMJAMOSA-N 531.363 4.232 30 40 KIEB N#Cc1ccsc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c1 12549091 JVMOJVCBSUXVKE-UHFFFAOYSA-N 523.636 4.059 30 40 KIEB CCOc1ccc(/N=C(/Nc2nc(C)cc(C)n2)NS(=O)(=O)c2ccc(Br)cc2)cc1 17180647 SGUBCQPJAZQVHJ-UHFFFAOYSA-N 504.410 4.333 30 40 KIEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCCOc3ccccc3C)cc2)o1 20229698 KINARSZKAHSFHN-AREMUKBSSA-N 504.583 4.494 30 40 KIEB C=CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC 100192515 XFSSCFJOFLRQGE-YVLHZVERSA-N 532.334 4.148 30 40 KIEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC 101310327 FBVPATMHDCDPFX-MNOIWJKESA-N 562.663 4.118 30 40 KIEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)cc1OCC 102889590 JUDOXRBGRSNAFH-IUKMQXEJSA-N 511.571 4.104 30 40 KIEB CCOc1ccc(N2C(=O)/C(=N/Nc3ccccc3OC)C(=O)N(c3ccc(OC)cc3)C2=S)cc1 104142303 QXCWZCDFJDAAME-WEMUOSSPSA-N 504.568 4.235 30 40 KIEB COc1cc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1ccccc1C#N 408563918 BJZVTUNFINPVJW-USCUKXROSA-N 510.550 4.200 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@@H]1c1cccs1 408768002 HPDRXALQYRZQMC-LMSRTUJASA-N 541.654 4.310 30 40 KIEB C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc1OCC 408814665 RVZVEHLNMJQHRH-XNTDXEJSSA-N 564.763 4.330 30 40 KIEB CCOC(=O)COc1c(I)cc(C=C2C(=O)c3ccccc3C2=O)cc1I 408914304 XOEXXXSCCQVSPJ-UHFFFAOYSA-N 588.135 4.300 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 408944589 GVANIYZRQNYMCF-CJJKPCLPSA-N 614.011 4.029 30 40 KIEB CCOC(=O)COc1ccc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531296786 XBFRDHRFWFGTPB-KWRYHKOTSA-N 531.363 4.405 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1nc(N)nc(O)c1[C@H]3c1ccc(O)c(Cl)c1)C2=O 1547138750 REHUGKPNGKKNDM-OVJXPTICSA-N 585.400 4.229 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1ccc(OC)c(OC)c1OC 2788690 KOWYPYDYMVJUGQ-DWXRJYCRSA-N 537.609 4.272 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@@H]1c1ccc(N(C)C)cc1 8415941 IBLWYJCGARZWJW-FDJWOJMMSA-N 532.637 4.475 30 40 KIEB C=CCOc1ccc([C@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 101294396 LNORHISFZNNOFL-MRJHHRETSA-N 520.563 4.438 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1 101307962 YXSLYWPIYKCFRQ-JREIPVMGSA-N 594.553 4.187 30 40 KIEB COc1ccc(Cl)cc1N1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 226849226 LKCGTIWRCYNPNR-ALHNQABISA-N 580.128 4.086 30 40 KIEB C[C@H](OC(C)(C)C)[C@@H](NC(=O)OC(C)(C)c1ccc(-c2ccccc2)cc1)C(=O)ON1C(=O)CCC1=O 256002235 SSETYDOAFGWCOY-MHECFPHRSA-N 510.587 4.494 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccc(C#N)cc4)c3)c(=O)n2[C@H]1c1ccc(F)cc1 408804434 FYQNRHBVGJOVBO-FUFNRSNVSA-N 553.615 4.388 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCC#N)c(OCC)c3)c(=O)n2[C@H]1c1ccc(C)cc1 408833751 SNTMPMBWKZISDN-NLZIUFDSSA-N 643.503 4.012 30 40 KIEB C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)c(OCC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1OCC 409081551 PYXGCWXIZAZQQS-JBDHCHCMSA-N 655.567 4.379 30 40 KIEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCC#N)c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12 409101322 XVECWOUYRYFTSU-NLTKXKDSSA-N 566.683 4.168 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1nc(N)nc(O)c1[C@H]3c1cccc(Oc3ncccn3)c1)C2=O 1547139116 GOYKLYMJPDUTID-PPPMQJFDSA-N 629.029 4.452 30 40 KIEB CCOc1ccc(/C=N/n2c(N)c(C(=O)NCCc3ccc(OC)cc3)c3nc4ccccc4nc32)cc1 2250215 VQFHQPDLCZJKER-KCSSXMTESA-N 508.582 4.429 30 40 KIEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCOC)cc1OCC 9471300 SVARBVSBVOUZKN-RUZDIDTESA-N 511.571 4.260 30 40 KIEB C[C@@H](CCc1ccco1)/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 70698916 HYOVTNBCVIWXTH-MLLGUGLSSA-N 525.686 4.384 30 40 KIEB biogenic CCOC(=O)Cn1cc(/C=C2/S/C(=N\c3ccc(N4CCOCC4)cc3)N(C)C2=O)c2ccccc21 96803911 WZWKFYSUQNIKSH-VEDQWSTJSA-N 504.612 4.275 30 40 KIEB COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N/c3ccccc3)S2)cc1 97759504 SOUFJIBGWQLMNJ-JIDDHEAESA-N 517.563 4.362 30 40 KIEB O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccc(Br)c2)/C1=C(\O)c1ccc(Br)cc1 101101128 KSEJRNFGWCXTMX-MRJHHRETSA-N 564.274 4.356 30 40 KIEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OCC 102521151 RHHNYZHYBKJZAV-NPJIAGGLSA-N 505.571 4.201 30 40 KIEB CCCCCN1C(=O)/C(=N\Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])c2ccccc21 102982299 LLBSCRIJUCNREW-COOPMVRXSA-N 551.581 4.447 30 40 KIEB C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OCC 409084193 BVYGYRIOZBYAGQ-XQNWCSQWSA-N 624.159 4.185 30 40 KIEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1 409130960 XLGIDHCJPATUDS-FQEVSTJZSA-N 514.918 4.300 30 40 KIEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OCC(N)=O 409276857 XFELVHDVDCMVDV-UHFFFAOYSA-N 631.119 4.391 30 40 KIEB COC(=O)COc1c(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cccc1OC 409296305 SURIFAXVLIAPGR-UHFFFAOYSA-N 513.506 4.261 30 40 KIEB O=C(COc1c(I)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I)Nc1ccccc1 409403180 HBIQRQZXEXKSSU-LATRNWQMSA-N 667.241 4.054 30 40 KIEB COc1cc(CN2C(=O)[C@](NC(=O)c3ccco3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc(OC)c1 9216102 GKSDIBZBRPYKHX-DEOSSOPVSA-N 506.477 4.013 30 40 KIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(C(=O)OC)cc1 20219867 OJMUXONSQMFQKD-QHCPKHFHSA-N 506.555 4.148 30 40 KIEB COc1ccc(/C=c2/s/c(=C(C#N)/C(O)=N/c3ccc(Cl)cc3)n(-c3ccc(OC)cc3)c2=O)cc1 33497456 MUHCOULZNUHXDN-AATFJMSOSA-N 517.994 4.361 30 40 KIEB COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc(OC)c1OC 53333395 WMDNAFUKSRFGPC-AREMUKBSSA-N 531.561 4.305 30 40 KIEB CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 85907215 ZMPOEYZZEBDDGK-PPJQQKICSA-N 550.696 4.454 30 40 KIEB Cn1ccnc1Sc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-] 100269172 STXFZDQXOQJUON-VUTHCHCSSA-N 622.689 4.345 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(O)cc2)nc1C 102541735 JIJXVTAWIGGRQO-NHFXJNLRSA-N 508.552 4.277 30 40 KIEB COc1ccc(OC)c(/C=c2/s/c(=C(\C#N)C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)n(Cc3ccccc3)c2=O)c1 159332897 FCSUPCZVXJHSPU-JHMPFXBHSA-N 656.808 4.412 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 408949033 LHDIUWJLULCNTM-DRRUNQRMSA-N 698.527 4.457 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCc2ccc(C(=O)O)cc2)c(OC)c1 408957079 SCLRXKXFHFSCAW-MZMJXSTFSA-N 683.114 4.146 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc(Cl)cc2)c(OC)c1 408958045 UWEGUXZRJKLFOS-VLHNTZRTSA-N 639.105 4.448 30 40 KIEB COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC#N 409282508 OWOFQDGJAKKSTM-UHFFFAOYSA-N 514.336 4.158 30 40 KIEB N#Cc1ccccc1COc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1Br 409369116 CUPLHXOPXOZVCA-FZUXGILDSA-N 502.368 4.287 30 40 KIEB CCOC(=O)COc1ccc([N+](=O)[O-])cc1/C=N/n1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O 1531289550 OKQVHBBIYBGCSA-DSKMXOTJSA-N 531.363 4.405 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2cccnc2)nc1C 703182 LYXXDKABFSOECZ-XCLFUZPHSA-N 505.552 4.130 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC 8441312 GASSMJDHMXZHCW-SANMLTNESA-N 520.582 4.141 30 40 KIEB CCOc1ccccc1[C@H]1/C(=C(\O)c2ccc(OC(C)C)cc2)C(=O)C(=O)N1CCCN1CCOCC1 9359344 JTJYZBZDVKKVRF-CZNAVJSXSA-N 508.615 4.017 30 40 KIEB C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 35352514 GKBSAFGBTIZWIY-QHCPKHFHSA-N 509.632 4.339 30 40 KIEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cc(OC)c(OC)c(OC)c1 102499176 SDOCADPXFBRFET-BFLOGMOSSA-N 538.641 4.189 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2Cl)cc1C 102720422 OIGCMOSIVHUPLY-HOGKFDNTSA-N 505.398 4.064 30 40 KIEB C=CCOc1c(Br)cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(OC)cc3)S2)cc1OCC 102922457 QCFKDOJXDKBWAJ-RAQUAXEKSA-N 561.458 4.372 30 40 KIEB CC/N=C1/S[C@@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)C(=O)N1/N=C(\C)c1ccc(OCC)cc1 102925591 PIWXHJZQCRBBAZ-BWJXJGGUSA-N 513.576 4.075 30 40 KIEB C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(Cl)cc1)C(C(=O)OCC)=C(C(F)(F)F)N=2 103788752 MZHYFHHDOMTKMW-PHJXOXRPSA-N 546.954 4.006 30 40 KIEB Cc1nc(-c2ccc(/N=C\c3ccc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)cc3C)cc2)c(C)s1 104145062 DYXKMFCGPJJULY-ONUIUJJFSA-N 565.739 4.245 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O 105268531 CSBJNHCLVNIQHU-CSJROMOCSA-N 562.688 4.418 30 40 KIEB C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@@]3(C)C[C@@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 150404239 PNUPIZDYSQTFCJ-NFMLKZAHSA-N 659.817 4.370 30 40 KIEB CCC[C@H](NC(=O)[C@@H](C)NC(=O)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O 253499089 MOQBXSZFXHLQET-JLFBNVAZSA-N 558.716 4.085 30 40 KIEB biogenic C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(Cl)cc1)C(C(=O)OCC)=C(C)N=2 408820718 YHFCDVJQMUYLKX-LJJBLSSYSA-N 571.880 4.226 30 40 KIEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(=O)N1CCOCC1 409283103 QCDUQZOUCPDXHA-UHFFFAOYSA-N 547.837 4.056 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC(N)=O 409314354 FUPADTCIRXMBLE-NSHDSACASA-N 581.221 4.090 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)OC)c(OC)c1 409324389 TYWJNLPHDZUQJK-HNNXBMFYSA-N 516.392 4.333 30 40 KIEB CN(C)c1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(OCC(N)=O)c1 409337097 WSJMZJZGOJEEND-UHFFFAOYSA-N 526.435 4.019 30 40 KIEB CCNC(=S)N/N=C\c1cc(I)c(OCc2ccc(Cl)cc2)c(OC)c1 409372835 NCWQVHZFXXNCOE-YVNNLAQVSA-N 503.793 4.350 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)[C@H]1c1ccc(OC)cc1 524732057 VOZJMAXTHKVZKW-FVHLWHEDSA-N 553.995 4.377 30 40 KIEB biogenic CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O 1857776442 GNKCWVPIWVNYKN-UHFFFAOYSA-N 539.345 4.294 30 40 KIEB COc1ccc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(Cc3ccco3)C3=C2C(=O)CC(C)(C)C3)cc1OC 2408878 LNSPLLDREKPIGX-DEOSSOPVSA-N 506.477 4.013 30 40 KIEB COC(=O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)c1ccccc1 70692123 DNIRXAMRUBBHKB-LMMPUZBFSA-N 593.717 4.172 30 40 KIEB biogenic C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O 100250898 CSBJNHCLVNIQHU-CMISJSSVSA-N 562.688 4.418 30 40 KIEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1cccc(C#C/C=C/c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)c1 102107909 QVGAILSNJAAGKK-GTQLRIHQSA-N 526.592 4.375 30 40 KIEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)ccc1OCC(C)C 102175321 HRQBFAOABPKLHU-CJJGVWJISA-N 510.606 4.313 30 40 KIEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)cc1OC 102885927 VJYIUZYLIQUSPK-CZNAVJSXSA-N 501.535 4.487 30 40 KIEB CCCOc1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1OC 102982278 UAYOOACKUMMZNO-MFKUBSTISA-N 528.543 4.337 30 40 KIEB C=CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(C)N=3)cc1I 408751811 BYWCBXCIOIFILZ-FNGUVFISSA-N 698.320 4.182 30 40 KIEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(I)c1OCC 408767031 YOJYXTGMVAPXNF-VXLYETTFSA-N 500.249 4.351 30 40 KIEB CCOc1cc(/C=C2\SC(=Nc3cc(C)ccc3OC)NC2=O)cc(I)c1OCC(=O)O 408867236 KJZJHJTZMDZPFM-ZDLGFXPLSA-N 568.389 4.362 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc(C(=O)O)cc2)c(I)c1 408958283 VKULYRFODXAAJU-CFXZTRMJSA-N 744.539 4.089 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OCC#N)cc3Br)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 409037312 MWDAYROAWBHKED-IYVASWNSSA-N 656.555 4.268 30 40 KIEB O=C(O)CN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccc(C(=O)O)cc3)cc2)C2=C1CCCC2=O 409070952 ZTFQQCXJLDANIM-UHFFFAOYSA-N 501.535 4.462 30 40 KIEB Cc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c2ccccc2n1CC(=O)N1CCOCC1 409279423 HMKAZASQELBEEC-UHFFFAOYSA-N 550.457 4.287 30 40 KIEB CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O 409301701 DGIKMGAVYWOOSC-CYBMUJFWSA-N 561.389 4.498 30 40 KIEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)cc(Br)c1Oc1ccc([N+](=O)[O-])cn1 409405863 IKRMJYWASFKKRP-JLMKVHRTSA-N 517.723 4.339 30 40 KIEB CCOc1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)OC 1531245047 KUDXAKFZXLEOGT-SVLFYUKMSA-N 561.389 4.413 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)N[C@H]2CC[C@H](O)CC2)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C 1547139747 ZKBIURJGBXFEMR-MXXAXKSESA-N 628.074 4.414 30 40 KIEB CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CO[C@H]1O[C@@H](CO)[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O)NC(=O)CCCCCCCCCCCc1ccc([N+](=O)[O-])c2nonc12 2061000443 PTXLUNVZYVDQDH-VJCMQKELSA-N 969.180 4.318 30 40 KIEB C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC2CCCCC2)c1 12652830 NEDLUJYQLXXCGU-UHFFFAOYSA-N 521.035 4.336 30 40 KIEB O=C1/C(=N\Nc2ccc3ccccc3c2S(=O)(=O)O)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1 15938917 BNAKIIWTZNNZDK-VYIQYICTSA-N 515.507 4.214 30 40 KIEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Oc3ccccc3)cc2)cc1 32504256 UKCFCQULLHRHGF-SJPQPCSQSA-N 508.621 4.332 30 40 KIEB Cc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\s/c(=C(/C#N)C(=O)NCCN3CCOCC3)n(-c3ccccc3C(F)(F)F)c2=O)cc1 97981874 KMUVKYREYLPJEJ-BWOQEHCCSA-N 684.744 4.030 30 40 KIEB COc1ccc(CCNC2=C(C(=O)CCCN3C(=O)c4ccccc4C3=O)C(=O)CC(C)(C)C2)cc1OC 100157007 KZGMLCWTDHJZFV-UHFFFAOYSA-N 518.610 4.125 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 101315769 OLYCYHZFPVRZRF-PUBMHDCRSA-N 599.653 4.323 30 40 KIEB C/C(=C/C(=O)C[C@H](C)C(=O)O)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@H]3O 257507473 OVUOUFPIPZJGME-UXTUDDPRSA-N 514.659 4.052 30 40 KIEB endogenous,in-man CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2cc(Cl)ccc2C)o1 408956387 RIUYFPHNUJWACT-XWYAYAJGSA-N 583.041 4.429 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)cc(OC)c3OCC#N)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 409034916 IJFREGWJGJXPDQ-KEQCBNTKSA-N 703.555 4.110 30 40 KIEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1Br 409093606 BDXLAGJOLKPBQR-QPJBPQEWSA-N 626.573 4.448 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1O[C@H](C)C(=O)O 409286741 ZOCSJOKZODQTOW-LLVKDONJSA-N 523.181 4.218 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c(I)c1 409301198 BPYVTRDUJQVORJ-UHFFFAOYSA-N 537.155 4.111 30 40 KIEB COC1=C[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@](O)([C@H](C)O[C@H]6C[C@@H](O)[C@H](O)[C@@H](C)O6)[C@@]5(C)CC[C@@H]43)C2)C1=O 1083040736 CGUNKFNCRCGQRL-DPPNGEOUSA-N 604.781 4.172 30 40 KIEB biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(OC)c(OC)c1 8415974 SKMOOCZTDHJBDJ-ZFWHIUCFSA-N 549.620 4.426 30 40 KIEB C/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccc(Cl)c(Cl)c1Cl 12555198 QJNCLRBBYLNUES-SSDVNMTOSA-N 507.783 4.412 30 40 KIEB C[C@@H]1CN(C(=O)c2cc(Cl)c3c(c2)OCCCO3)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1 13095974 MWYIUHXNBGDPCU-NFUBCWMJSA-N 510.037 4.017 30 40 KIEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1 97939976 XMCHTRMSQLMDHD-NPMXOYFQSA-N 528.583 4.312 30 40 KIEB CCC[C@@H](C)N1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1 102962537 NINGDUWKKWJKIU-ZMAMKNHISA-N 502.662 4.086 30 40 KIEB COc1c(Br)cc(Br)cc1/C=N\Nc1nc(N2CCCC2)nc(N2CCCC2)n1 408733159 FJMXFIAKXZMTHU-UUYOSTAYSA-N 525.249 4.052 30 40 KIEB CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2cn(CC(=O)NCCCOC)c3ccccc23)C1=O 409146528 UMUSKPCZNGLVIO-JLPGSUDCSA-N 549.649 4.346 30 40 KIEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)C1=O 409148975 VGKCBNOPPQXFFM-KQWNVCNZSA-N 517.607 4.044 30 40 KIEB CC(=O)NS(=O)(=O)c1ccc(-c2ccc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)o2)cc1 409285709 WUPMWCHFIXULSV-UHFFFAOYSA-N 518.595 4.411 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)OC 409286822 WZTUPSSNLORZSK-NSHDSACASA-N 582.205 4.215 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(N)=O)c(OCC)c1 409309394 GNDXROUNXOBPJW-UHFFFAOYSA-N 580.277 4.409 30 40 KIEB C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OCC)c1OCC(=O)Nc1ccc(F)cc1 409357056 IIONOFBIRBNMHR-UHFFFAOYSA-N 516.529 4.268 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(O[C@H](C)C(=O)O)c(OC)c1 1531180293 VVCQUUAXTQWYIE-BTQGWNRHSA-N 614.234 4.459 30 40 KIEB Cc1c(/C=C2\SC(=S)N(Cc3ccccc3Cl)C2=O)c(N2C[C@@H](C)O[C@H](C)C2)n(C)c(=O)c1C#N 2255837 WGZXGIIBLBXDRM-URPPBFRUSA-N 529.087 4.234 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3)C2)[C@H]1c1cnc2ccccc2n1 13882235 OJOJGAAXHLLCTB-BAEUJYSMSA-N 511.578 4.344 30 40 KIEB CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(CC)CC)ccc1O 20330358 JWMPLROBZSASKZ-HFJWLAOPSA-N 508.615 4.425 30 40 KIEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 35164163 VWFPNCATTRULQG-DEOSSOPVSA-N 500.507 4.377 30 40 KIEB CCN(CC)c1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1 101319209 QOWZEHADAJPSNM-SGZVCAFASA-N 522.092 4.175 30 40 KIEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@@H]3c3cccnc3)sc2c1 102891012 OYKMJPCHXVXYEX-MOBKVPTQSA-N 501.520 4.097 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1 226817355 BPGOWXPQSNMYIJ-DFLOKJDVSA-N 568.092 4.217 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(-c5ccc(C(=O)OC)cc5)o4)c(=O)n32)cc1 408848195 QNACGMYVCQCXMT-OXWVMCNISA-N 584.650 4.410 30 40 KIEB CCOc1cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1cccc(C)c1 408940688 CGNHAMFFVLYVFA-FCBIFXJOSA-N 632.714 4.493 30 40 KIEB COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(=O)O 409298591 ZYPYVIOAZVFPMA-UHFFFAOYSA-N 522.783 4.464 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1O[C@@H](C)C(=O)OC 409301413 CIQRABTYTMUUOZ-LBPRGKRZSA-N 567.234 4.315 30 40 KIEB NC(=O)COc1c(I)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1I 409401026 BRKSHDQYFYAXRD-UHFFFAOYSA-N 650.214 4.019 30 40 KIEB C=C(CCC=C(C)C)[C@@H]1CC[C@@]2(C)[C@H]1[C@@H](O)C[C@H]1[C@]3(C)CC[C@@H](O)C(C)(C)[C@H]3[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@@]12C 669679174 AVXFIVJSCUOFNT-GWVOMCPXSA-N 620.868 4.101 30 40 KIEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)cc1OCC(=O)N1CCOCC1 1531383764 PIQFHTDIQXRYEA-FDAWAROLSA-N 591.462 4.345 30 40 KIEB C#CCNC(=O)C[C@@H]1c2nc(NC(=O)c3ccc(C(C)(C)C)cc3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 4222348 RSPOAFFDEZCFMB-WYPRNMMMSA-N 537.726 4.248 30 40 KIEB biogenic,in-vitro Cc1ccc(S(=O)(=O)/N=C2\NC(=O)/C(=C\c3cc(Br)cc(Br)c3O)S2)cc1 8445551 DUVPNBAJEJNPQJ-VGOFMYFVSA-N 532.235 4.174 30 40 KIEB C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1)S(C)(=O)=O 14153863 GKDZPJKXHVCETG-UHFFFAOYSA-N 513.641 4.309 30 40 KIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(OC)c(OC)c1 20394101 DXFAFCYHFKAWQY-HFJWLAOPSA-N 508.615 4.337 30 40 KIEB COc1cc(NC(=O)CSc2nc(N)c(C#N)c(-c3ccc(OC)c(OC)c3)c2C#N)c(OC)cc1Cl 53277290 NDQSOXIIROXSDS-UHFFFAOYSA-N 540.001 4.493 30 40 KIEB Fc1ccc(COc2c(Br)cc(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2Br)cc1 150373775 ZVGKWZLSRPRAAG-WKULSOCRSA-N 651.335 4.234 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 226843931 QSTSVKQDVFYMAS-FYKLLUIBSA-N 564.129 4.073 30 40 KIEB O=S(=O)(OC1=C[C@H](S(=O)(=O)c2ccccc2)C=C[C@H](S(=O)(=O)c2ccccc2)C=C1)c1ccccc1 263612811 YOMKDHVSLJPRKO-AOYPEHQESA-N 542.656 4.087 30 40 KIEB C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cc(Br)ccc1Br 408594793 BYZBDDUJEKPKAW-UHFFFAOYSA-N 555.252 4.243 30 40 KIEB COC(=O)C1=C(C)N(c2ccc(Cl)cc2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccccc3)o2)C1=O 409184207 FPJOHZKIFMDDDE-HYARGMPZSA-N 519.941 4.065 30 40 KIEB COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c(Br)cc1OCC(N)=O 409287575 WUNUVNHSXJDCPF-UHFFFAOYSA-N 577.391 4.336 30 40 KIEB N#Cc1ccccc1COc1c(Br)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1[N+](=O)[O-] 409398395 AIOXUTRDJHIRIP-GRSHGNNSSA-N 519.311 4.269 30 40 KIEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC 5918826 ZFARADKYOKIZTL-LGGPFLRQSA-N 564.679 4.498 30 40 KIEB C/C(O)=N/S(=O)(=O)c1ccc(-c2ccc(/C=C3/C(=O)NN(c4cccc(C(F)(F)F)c4)C3=O)o2)cc1 97958498 XIGYWZHSSWEVLR-UNOMPAQXSA-N 519.457 4.092 30 40 KIEB C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)sc2cc(S(C)(=O)=O)ccc21 100874512 RGHYAQJEJCVJFR-RQZHXJHFSA-N 563.767 4.336 30 40 KIEB C=CCSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)s1 222908132 LCRAPQKOZIBEGA-ZDUSSCGKSA-N 507.490 4.304 30 40 KIEB CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C 239121290 JQXXHWHPUNPDRT-XBBDLNLKSA-N 822.953 4.335 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC(C)=O)c(OC)c1 409305264 ULIFOMJRUISIFX-CYBMUJFWSA-N 502.365 4.497 30 40 KIEB O=C(COc1cccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1)N1CCOCC1 409316248 YBYUEGGIIJMXLP-UHFFFAOYSA-N 553.457 4.327 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O[C@H](C)C(=O)OCC 409337396 YEHINNUZIJLGCX-OAHLLOKOSA-N 516.392 4.333 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)O)c(OCC)c1 1531309982 GWXOMHJNNJJIJW-DHRITJCHSA-N 502.365 4.246 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1O[C@H](C)C(=O)OC 1531329132 FZQKJZNJJWAFFO-WJGWSCHNSA-N 529.435 4.390 30 40 KIEB Cc1cccc(C)c1N1C(=O)C(=O)[C@@H](c2nc3ccccc3s2)/C(=N/c2cccc3c(O)nnc(O)c23)C1=O 8655798 NIJZYFRBIFCUDS-QZNLULDUSA-N 537.557 4.266 30 40 KIEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1cccc(Cl)c1 97954903 OXJOKAREVAGXKB-QHCPKHFHSA-N 533.046 4.129 30 40 KIEB O=C(C[C@H]1S/C(=N/S(=O)(=O)c2ccc(F)cc2)N(c2ccccc2)C1=O)Nc1ccc(F)cc1 100972726 LEUVSZJPXNKDSH-NUIVBQGBSA-N 501.536 4.187 30 40 KIEB CCOc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3C)NC2=O)cc(I)c1OCC(=O)O 408748407 DBKBOBWLSJQXMX-RQZCQDPDSA-N 583.360 4.262 30 40 KIEB C#CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)cc(I)cc1OC 408826088 BNDWENYITBCYSH-VZIOXZNFSA-N 648.906 4.077 30 40 KIEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(I)c(OCC(=O)O)c(OC)c2)S1 408863660 UBXISXMFKBNXLD-APSNUPSMSA-N 574.780 4.317 30 40 KIEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)cc(I)c1OCC(N)=O 408907725 PBWUQDKDOTYISJ-ALBOWHDUSA-N 551.406 4.096 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCC#N)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408935424 FFJUBFNLNSWJKV-OCEWKHMESA-N 687.556 4.491 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)c(OCc2ccccc2)c([N+](=O)[O-])c1 408957838 UJQSNRPVSLZCRP-CKAPXTBBSA-N 698.527 4.457 30 40 KIEB COc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)ccc1OS(=O)(=O)c1ccccc1 409073549 QCPNNZUKZRVTPI-UHFFFAOYSA-N 551.617 4.351 30 40 KIEB COc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(CCc3ccc(OC)c(OC)c3)C3=C2C(=O)CC(C)(C)C3)cc1 1751037 QJUWXPVZFCDWFM-MUUNZHRXSA-N 560.569 4.471 30 40 KIEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1C 9379771 HJSQDWOKFPYGNF-XMMPIXPASA-N 513.587 4.424 30 40 KIEB CCCCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 9557579 XVCBDKZRYRLOJE-GRPUESGBSA-N 516.594 4.068 30 40 KIEB CCOc1c(I)cc(I)cc1/C=N/Nc1nc(C)cc(COC)c1C#N 100221973 ZHBHACHZKOWHFJ-LSFURLLWSA-N 576.176 4.462 30 40 KIEB COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)/C(=C\c2ccc(OCC(=O)NCc3ccco3)cc2)C1=O 100274968 YGIIXHNHKKBQIY-MYYYXRDXSA-N 500.551 4.469 30 40 KIEB O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc(Br)cc1 101062469 DVBSSKUWLDJLJX-NHFXJNLRSA-N 511.332 4.066 30 40 KIEB CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 102586764 CVUHZEPAHRSCJU-HOGKFDNTSA-N 520.563 4.450 30 40 KIEB CC(=O)O[C@@H]1C(=O)C2=C(C(=O)C[C@@H]3C(C)(C)C(=O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CC(=O)C[C@@H](C)C(=O)O)[C@]12C 257391056 BWCNWXLKMWWVBT-YOLHDSGUSA-N 570.679 4.090 30 40 KIEB endogenous,in-man CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)cc(OC)c1OCc1ccc(C#N)cc1 408940584 CDDWHRJXHMRHII-COVLJQAWSA-N 708.566 4.429 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2ccc(I)cc2)o1 408942512 DTIDRGSXSNZOAE-BFLMKNSRSA-N 660.465 4.072 30 40 KIEB C=CCOc1c(I)cc(I)cc1/C=c1/sc2nc3ccccc3n2c1=O 408978911 OMXMTPQYRRDNSY-CXUHLZMHSA-N 586.192 4.231 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 409073255 LOQBDYXCGXPKNB-YDZHTSKRSA-N 558.503 4.486 30 40 KIEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc([N+](=O)[O-])c2OCC(N)=O)cc1C(C)C 409301557 APOYCRIFUXAYTN-UHFFFAOYSA-N 529.553 4.158 30 40 KIEB O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2ccc(F)cc2)c(I)c1 409352227 ZILQOIMZUFIUHW-UHFFFAOYSA-N 515.282 4.307 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)O 1531275651 ZRITUSUXDXZPGE-NUGSKGIGSA-N 523.727 4.019 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C(=O)OC)cc1 649052 KVCVKVQDBDGQRG-IBVKSMDESA-N 505.567 4.415 30 40 KIEB CCOC(=O)c1ccc(N/C(S)=C(/C(=O)c2ccc3c(c2)OCCO3)[n+]2ccc(N(C)C)cc2)cc1 3292047 AFLYNJIATLWHQR-UHFFFAOYSA-O 506.604 4.039 30 40 KIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(OC)c(OC)c1 9135625 OXGZTVXVHQUJRW-NXLSWJSLSA-N 508.571 4.222 30 40 KIEB CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 32502697 JJNURKGBINSCLM-CRBNOVAWSA-N 511.713 4.403 30 40 KIEB C[C@]12C=C/C(=N\OCC(=O)N[C@H](C(=O)O)[C@H](O)c3cccc([N+](=O)[O-])c3)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 70700990 VASFEDBSYKTXKX-GHXXIPSOSA-N 581.666 4.060 30 40 KIEB O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1cc2ccccc2o1 101072272 UVMWRNNNEDECHJ-AYWGPLOBSA-N 525.399 4.339 30 40 KIEB CCCCCCCCNc1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N([C@H]2CCS(=O)(=O)C2)C1=O 101269297 OFKNOQPRWZDFLU-HJHGFDQJSA-N 548.756 4.164 30 40 KIEB Cc1ccc(NN=c2[nH]c3nonc3[nH]c2=N/N=C\c2ccc(-c3ccc(Br)cc3)o2)cc1 408721355 PXDDSXCYUBLGDI-MSXFZWOLSA-N 505.336 4.073 30 40 KIEB C=CCOc1c(I)cc(/C=C2/C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc1OC 408740594 HGGZFXOMRFZTMT-NVNXTCNLSA-N 599.244 4.458 30 40 KIEB CCOC(=O)c1ccc(Cn2cc(/C=N\N[C@H](O)COc3ccc([C@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)c3ccccc32)cc1 408958910 XHUQRNVQFNDOAT-LHUFGCPKSA-N 669.735 4.387 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)cc(OCC)c1O 409188969 LSJNTNLIZAECRU-KGENOOAVSA-N 508.571 4.369 30 40 KIEB CCOC(=O)COc1c(Br)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409293920 MIEMCYRFQJEEKH-UHFFFAOYSA-N 582.205 4.216 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1O[C@@H](C)C(=O)O 409303289 HYKIEKABBMZCJX-NSHDSACASA-N 553.207 4.227 30 40 KIEB C#CCOc1c(/C=C2/SC(=S)N(NC(=O)c3ccc(OC)cc3)C2=O)cc(Br)cc1OC 409347830 NAULUBYOEWJBHI-WOJGMQOQSA-N 533.425 4.025 30 40 KIEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCC(=O)Nc1ccccc1C 409362761 SPGHHWCMTUBNAJ-UHFFFAOYSA-N 537.370 4.081 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OCC)=C(C)N=3)cc1 2682926 VPZGSABFVQPUCD-FVIVVMBBSA-N 506.649 4.085 30 40 KIEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Br)cc1 19997835 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40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC(C)=O)c([N+](=O)[O-])c1 409317346 PUTDDQORKJFVID-UHFFFAOYSA-N 517.336 4.226 30 40 KIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCc1ccc2c(c1)OCO2 409356056 FFELODKNPYWTBT-UHFFFAOYSA-N 538.354 4.453 30 40 KIEB C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 409363488 WUSAXAUBRZMTFU-UHFFFAOYSA-N 506.657 4.245 30 40 KIEB C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21 409389763 RVBOANZCIFHLFB-LSFVIGSVSA-N 582.081 4.492 30 40 KIEB C=CCOc1c(OC)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(Br)c1Br 409398814 CZUHOXGODKUIOS-UVTDQMKNSA-N 508.166 4.246 30 40 KIEB Cn1cnnc1Sc1ccc(/C=N/n2c(-c3ccc(OC(F)F)cc3)n[nH]c2=S)cc1[N+](=O)[O-] 3309451 YQWGWGNQTKJWJZ-NUGSKGIGSA-N 504.504 4.279 30 40 KIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 8859729 DIRMURGRDFDKLV-AREMUKBSSA-N 508.615 4.173 30 40 KIEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1C 17124282 AUYPUMSZGHZGMQ-XMMPIXPASA-N 504.539 4.203 30 40 KIEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@@H]3c2ccncc2)cc(OC)c1OC 22824132 PLCJNORXQXYSOH-RNODOKPDSA-N 501.465 4.133 30 40 KIEB O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2 101069882 DBCNYOZLNRQCRI-MOBKVPTQSA-N 507.340 4.237 30 40 KIEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1Br 408727584 UMEYGAXSFCVEIT-AQIZGWBQSA-N 599.503 4.143 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 408918491 LCYACGLSNVEVDO-RDIJVTLHSA-N 587.370 4.318 30 40 KIEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc(OCC)c1OC 409204793 JODACXVBUQZZEN-JJIBRWJFSA-N 537.638 4.334 30 40 KIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCC(=O)Nc1ccc(C)cc1 409360969 PHCBJRRHUQQTQF-UHFFFAOYSA-N 551.397 4.471 30 40 KIEB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1OCc1ccccc1 409399052 FNQLBYMRVIJQDF-HMAPJEAMSA-N 502.523 4.475 30 40 KIEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCc1cccc([N+](=O)[O-])c1 409404366 KRJCXYOLYKBDQP-SNHGZMDHSA-N 526.343 4.086 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 2792822 WHEWDLNEIVFMHR-SIBVEZHUSA-N 522.554 4.163 30 40 KIEB COc1cc(/C=C/C(=O)[C@H](C#N)c2nc3ccccc3n2C)cc(S(=O)(=O)N2CCc3ccccc32)c1OC 3275604 CTNBUYDNXOFJCA-IWGBCORSSA-N 542.617 4.232 30 40 KIEB CCOC(=O)CN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc(Cl)cc2)c2ccccc2S1(=O)=O 101572431 RZMUYONWCXVPIS-UHFFFAOYSA-N 525.966 4.316 30 40 KIEB CCOC(=O)COc1c(I)cc(/C=N\Nc2nc(C)cc(COC)c2C#N)cc1I 150362894 FZXVTAXRKKPBDZ-OPVMPGTRSA-N 634.212 4.005 30 40 KIEB C=CCSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)s1 222908060 LCRAPQKOZIBEGA-CYBMUJFWSA-N 507.490 4.304 30 40 KIEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1I 408741140 ODCHFWSTSCOPFV-OQLLNIDSSA-N 630.176 4.136 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1Br 408857170 NANBOQAVTOHXQZ-RIYZIHGNSA-N 522.124 4.029 30 40 KIEB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccccc3C#N)c(Br)c2)C1=O 409235632 CPZGYFHPZZNGCT-LPYMAVHISA-N 561.392 4.440 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409366968 YRNXIBNEWKEWDF-AWEZNQCLSA-N 500.968 4.248 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1O[C@@H](C)C(=O)O 1531264482 AAVJQYJADAGSCM-GRTMYVIKSA-N 517.336 4.315 30 40 KIEB COC(=O)[C@@H]1C(=O)C(C)=C2O[C@]3(C[C@]2(C)[C@@H]1C)[C@H](C)[C@H](OC(C)=O)C[C@H]1C(C)(C)OC(=O)CC[C@]13C 1772591760 OJRXVNVACZFNQK-XUXUTXGRSA-N 504.620 4.143 30 40 KIEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccccc1 1793896 YWGOCDCXRGOCOO-QKSFETHESA-N 527.558 4.133 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(OC)cc1 8415587 MJKSDHSGHYJRGO-DFCKQENNSA-N 519.594 4.418 30 40 KIEB COc1cccc(NC(=O)C[C@@H]2S/C(=N\S(=O)(=O)c3ccc(C)cc3)N(c3ccccc3)C2=O)c1 12042560 YVTSQPYWBHZMJJ-YMVPSHTBSA-N 509.609 4.226 30 40 KIEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1OC 20085984 RUQLXGKTFSDLHI-JLCFBVMHSA-N 507.543 4.117 30 40 KIEB COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C2/C(=O)Nc3c(Cl)cc(Cl)cc32)cc1 102983363 VOUGMHBUZIWDQP-UHFFFAOYSA-N 536.353 4.479 30 40 KIEB C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(Cl)cc1 107717486 MPSRUUDXSFSIMF-WUXMJOGZSA-N 528.034 4.195 30 40 KIEB COC(=O)C1=C(C)[C@](C(=O)OC)(/C(C)=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])NC(C)=C1c1ccc(C)cc1 408721700 LHAUZSWKQIQELM-UPKGHWAZSA-N 537.529 4.035 30 40 KIEB COc1ccc(C(=O)Oc2c(I)cc(/C=N/NS(=O)(=O)c3ccc(C)cc3)cc2OC)cc1 408900886 YPESKVMNYJLATA-AFUMVMLFSA-N 580.400 4.148 30 40 KIEB C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cc(Br)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)cc1OC 409036080 KJMUUIXIAZPMKM-QPJBPQEWSA-N 625.541 4.370 30 40 KIEB CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3cccc(OCC#N)c3)c2=O)=N1 409037018 MQIBRRPZEDJKIR-XXMKCSCWSA-N 596.503 4.252 30 40 KIEB N#Cc1ccccc1COc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)N2CCOCC2)C1=O 409138422 BLWYMNFOJCBPNZ-MFKUBSTISA-N 513.575 4.186 30 40 KIEB COc1cc(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OCC#N 409277495 APURTNIGLSKWTE-UHFFFAOYSA-N 506.154 4.023 30 40 KIEB CCOC(=O)[C@@H](C)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC 409293897 JVOHLONSRZLIJV-GFCCVEGCSA-N 522.783 4.342 30 40 KIEB COCCOCc1ccc(CNC(=O)c2csc(Nc3cccc([C@H]4CCCN4CC#N)n3)n2)cc1 585292837 AWHGETQZFVZVJY-HSZRJFAPSA-N 506.632 4.035 30 40 KIEB COC(=O)[C@@H](C)Oc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 1531385562 NFIWSDUWIGDNPN-PJAVDKHJSA-N 506.902 4.448 30 40 KIEB COc1ccc(CCNC(=O)c2c(N)n(/N=C/c3ccc(N(C)C)cc3)c3nc4ccccc4nc23)cc1 2249367 DJPTYYLKKBFJCA-KCSSXMTESA-N 507.598 4.096 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(OC)ccc1OC 8415803 NVYBJTMPIOUNAM-ZFWHIUCFSA-N 549.620 4.426 30 40 KIEB CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2CCCCCCC2)C1 8854770 PLYXIHGLBBNWRW-LJQANCHMSA-N 507.657 4.376 30 40 KIEB Cc1cc(Br)c(Nc2nc(N/N=C\c3cc([N+](=O)[O-])ccc3O)nc(N3CCOCC3)n2)cc1Cl 8872136 KGVYDHOZPNKHSX-MYKKPKGFSA-N 563.800 4.236 30 40 KIEB Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2c(C)cc(Br)cc2C)cc1 32507230 CLCZSXKBYJCTRG-QBZXNNKQSA-N 507.475 4.218 30 40 KIEB O=C1C(=Cc2cc(I)c(O)c(I)c2)C(=O)c2ccccc21 59426382 IJHFEKQVIJVXFL-UHFFFAOYSA-N 502.045 4.064 30 40 KIEB O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1 96101644 AFXYABHGVVGAED-FQEVSTJZSA-N 511.332 4.222 30 40 KIEB COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(OC(=O)c3cccnc3)c(OC)c2)cc1 97982483 MDCFLRODYAHGGJ-MUFRIFMGSA-N 577.575 4.473 30 40 KIEB N#CCN(S(=O)(=O)c1ccc2ccccc2c1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 104845453 VZZMRNGGZZWUNJ-UHFFFAOYSA-N 528.374 4.110 30 40 KIEB CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)C1 150401667 VLJDWXBEEJBTOX-IIELIFRRSA-N 644.736 4.103 30 40 KIEB COc1ccc([C@@H]2N=C(N)N=C(SCC(=O)Nc3ccc(Cc4ccc(NC(=O)CSC5=NC(N)=N[C@@H](c6ccc(OC)cc6OC)N5)cc4C#N)c(C#N)c3)N2)c(OC)c1 150426274 NUWUQMCSXQCGEV-FZNHDDJXSA-N 860.983 4.344 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2cccc(Cl)c2)c1C 408957138 SIHVGLRCFRUFGI-BKUHZTJKSA-N 596.084 4.268 30 40 KIEB C#CCOc1c(I)cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)cc1OCC 409038988 QEHIAAVQSWTDBH-AQTBWJFISA-N 518.376 4.306 30 40 KIEB COc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)ccc1OS(=O)(=O)c1ccc(C)cc1 409067569 FJOFNQYMLIYQAX-UHFFFAOYSA-N 551.617 4.269 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC(C)=O)c(OC)c1 409305265 ULIFOMJRUISIFX-ZDUSSCGKSA-N 502.365 4.497 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O[C@H](C)C(=O)O 409316096 XQIXSXRTNGTQIV-CYBMUJFWSA-N 517.336 4.144 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(N)=O)c(OCC)c1 409327333 SILRJLNKEIJELM-UHFFFAOYSA-N 535.826 4.300 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 2683358 QBVZKPSLJQLTHW-ZDQFFALBSA-N 536.675 4.094 30 40 KIEB Cc1ccc(NC(=O)/C(C[C@@H]2Nc3c(ccc4c3C(=O)c3ccccc3C4=O)N[C@H]2O)=N/NC(C)(C)C)cc1 5733204 BZOOJFDLDUNIBX-USJFKQBHSA-N 525.609 4.068 30 40 KIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2cccnc2)cc1 9281266 DGIYMNVAMFBNCB-FQEVSTJZSA-N 505.552 4.371 30 40 KIEB O=C(O)c1cccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)/C(=N/CCc3ccccc3)S2)c1 13897980 VNUBONGAPWQQEE-NFOKUVPFSA-N 501.608 4.499 30 40 KIEB Cc1cc(C)nc(N/C(=N/C(=O)CSc2nc(C)cc(C)n2)NCCc2c[nH]c3ccc(F)cc23)n1 18077289 FHHRBNSTCJKRMW-UHFFFAOYSA-N 506.611 4.040 30 40 KIEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Br)cc2)c1C 53290744 OPLSPIBZJVWQLT-NRFANRHFSA-N 532.435 4.101 30 40 KIEB CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc(Br)c1O 97939722 YDVYJVMSOKSNOX-YIILKADPSA-N 582.513 4.463 30 40 KIEB N#C/C(C(=O)NCc1ccco1)=c1/s/c(=C/c2ccc(-c3ccc(Br)cc3)o2)c(=O)n1-c1ccccc1 100988738 VLOGNSHJXGFWKL-VFHARIPESA-N 572.440 4.334 30 40 KIEB C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(OCC)c2)C(=O)NC1=S 408902412 NHXPXTRYRNGLNX-LICLKQGHSA-N 546.399 4.148 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C 408936128 GPQUOCGIUMAWEL-XXMKCSCWSA-N 626.529 4.259 30 40 KIEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(Br)c(O)c(OC)c2)C1=O 409054304 FIHSPGDQWUVCPI-WJDWOHSUSA-N 504.358 4.025 30 40 KIEB CCOC(=O)COc1c(I)cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(CC)C2=O)cc1OC 409164065 BZUCVUJLDDNUMV-HLHVZBCLSA-N 679.533 4.338 30 40 KIEB CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1I 409275494 JUAOQQIQGBQLTR-GFCCVEGCSA-N 584.208 4.285 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC(C)=O)cc1Br 409307668 UEKHSGOVRVIYTR-UHFFFAOYSA-N 523.181 4.300 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(=O)OC(C)C 409320362 AWCPGOPOMPXAPF-UHFFFAOYSA-N 529.435 4.390 30 40 KIEB CCc1nnc([C@H]2C(=N)S/C(=C\c3cc(I)cc(I)c3O)C2=O)s1 409336955 RLUWEWHNVZAKQF-KOELVSQHSA-N 583.214 4.433 30 40 KIEB COC(=O)C[C@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(OC)c(OC)c1 524729710 FXTHDHSWKSIYSL-JRJBARMQSA-N 560.983 4.456 30 40 KIEB biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(N(C)CCS(=O)(=O)OCC(F)(F)F)cc1 3177918 KFXYKONLLFUBCR-JOCHJYFZSA-N 558.619 4.199 30 40 KIEB COC(=O)C1=C2SC(c3ccccc3)=N[C@@H]2[C@@H](C[C@H]2CC(=O)c3c(OC)ccc(Cl)c3C2)[C@H](C(=O)OC)C1=O 5028776 SMWBYORQCCQPLB-WRXISRRASA-N 568.047 4.461 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)cc1 8415613 BYONPLXECGRZMX-RCXJIHSJSA-N 519.594 4.418 30 40 KIEB O=C(C[C@@H]1S/C(=N\CCc2ccccc2)N(CCc2ccccc2)C1=O)Nc1ccc(C(=O)O)cc1 9287848 XHHUILIQJDYPPG-NFOKUVPFSA-N 501.608 4.499 30 40 KIEB COc1ccccc1[C@@H]1[C@@]2(C#N)CN(C3CCCC3)C[C@]1(C#N)C(=S)N1CN(C3CCCC3)CN=C12 19330367 ZGGYDPSTKNDRMF-RTVRTQBESA-N 502.688 4.272 30 40 KIEB C=CCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 20057736 RDAXGJASDCVKGY-VWLOTQADSA-N 502.622 4.451 30 40 KIEB CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1 101319240 JWAFMNSQDRSCAC-SGZVCAFASA-N 506.093 4.339 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1C 102932451 JQWXXLIZKNCQKW-AYWGPLOBSA-N 519.425 4.454 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Br)c2)cc1OC 102934662 AIAFONZEDDCNNS-HOGKFDNTSA-N 509.356 4.483 30 40 KIEB CO[C@H]1O[C@H]2CC[C@@H](c3ccccc3)O[C@@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1 104222528 UZBDQNWGGGMJJG-JLRZMDASSA-N 588.700 4.443 30 40 KIEB C=CCn1c(C)c(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)c([N+](=O)[O-])c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 105410893 DRNLPMFJGHRTPE-QTTRZTASSA-N 556.644 4.464 30 40 KIEB COCc1cc(C)nc(N/N=C/c2cc(I)c(OC)c(I)c2)c1C#N 105517901 NDNVNSXEUQSDSH-ODCIPOBUSA-N 562.149 4.072 30 40 KIEB Cc1ccc(S(=O)(=O)OC[C@@H]2OCO[C@@H]([C@@H](COS(=O)(=O)c3ccc(C)cc3)OS(=O)(=O)c3ccc(C)cc3)[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1 150387219 KLDZGONPUBAZET-SNSGHMKVSA-N 810.943 4.321 30 40 KIEB C=CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC 409047372 MKXZQQXOFYSRMP-FQWPPLDYSA-N 525.026 4.025 30 40 KIEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCC(N)=O 409299576 QSOOPFKQKWWTRU-UHFFFAOYSA-N 556.642 4.445 30 40 KIEB N#Cc1ccccc1COc1c(I)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I 409403295 HWEPYYGKACOUJY-LATRNWQMSA-N 649.226 4.487 30 40 KIEB COC(=O)C[C@@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1cc(OC)c(OC)cc1OC 524732064 VTKVMOCBQYYWNI-IWZUZTOOSA-N 591.009 4.465 30 40 KIEB biogenic CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(=O)N2CCOCC2)c(OCC)c1 1531230286 QTAUISMVHDDMQM-WKULSOCRSA-N 636.341 4.393 30 40 KIEB COC(=O)N[C@H]1CCC[C@@H]1[C@](C#N)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CN(C(=O)/C=C/CN(C)C)C4)cc3)C2)CC1 1848349765 PJMFCNODKBGQNV-HDDNKGPMSA-N 734.939 4.062 30 40 KIEB COc1ccc(CCN2C(=O)/C(=C/c3c(C)c(C#N)c(=O)n(C)c3N3CCC(C)CC3)SC2=S)cc1 2253382 JTMIZYKYZSGBIO-HAHDFKILSA-N 522.696 4.254 30 40 KIEB CCCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1 9312584 UGBKMWJRHHCRHS-JEPDFCTISA-N 534.653 4.333 30 40 KIEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 33758457 LMNNQZCOAQEWLK-HNNXBMFYSA-N 516.023 4.357 30 40 KIEB CCOC(=O)c1ccc(-c2ccc(/C=N/Nc3nc(Nc4ccccc4)nc(N4CCOCC4)n3)o2)cc1 59418335 TUBNXRNNABLWHN-MTDXEUNCSA-N 513.558 4.335 30 40 KIEB COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2c1CCN(Cc1ccccc1)C2 97963440 FBNBFBGIEYUFHG-UHFFFAOYSA-N 591.715 4.163 30 40 KIEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F 101311604 SKQQWZRODFLGQZ-ZKACAFABSA-N 517.829 4.086 30 40 KIEB CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc(Br)c1OCC(=O)O 408799487 ZHAZXDVOFCIXON-HXUWFJFHSA-N 528.355 4.053 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)ccc1OCc1ccc(Br)cc1 409035058 IVMHCBCQKUCJCV-QQLGTECLSA-N 507.384 4.424 30 40 KIEB C=CCOc1c(I)cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc1OC 409081571 QAOZZRSKWNGPGW-YDRQLGOLSA-N 517.410 4.245 30 40 KIEB COc1cc(/C=N/c2sc3c(c2C(=O)Nc2cccnc2)CCCC3)ccc1OCC(=O)N1CCOCC1 409153617 IKOUYKYNKHXFEI-OKCVXOCRSA-N 534.638 4.271 30 40 KIEB CCOC(=O)COc1c(Cl)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409298226 NXEPNJZJMODMLQ-UHFFFAOYSA-N 537.754 4.107 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(=O)OCC 409327432 TWUWLYQTOONSNC-UHFFFAOYSA-N 529.435 4.392 30 40 KIEB CC(=O)O[C@H]1C(=O)C=CC(=O)[C@@]23C(=O)N[C@@H](Cc4c[nH]c5ccccc45)[C@@H]2[C@H](C)[C@@]2(C)O[C@H]2[C@@H]3C=CC[C@H](C)C=C1C 2048392508 AZLAYOMQTNEYFJ-QGWNRUIPSA-N 570.686 4.403 30 40 KIEB biogenic O=C(O)c1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N/c3ccccc3F)S2)cc1 100129943 COMQCYNDWGYJAQ-DSWYMIRZSA-N 521.526 4.413 30 40 KIEB COc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccccc3)N(CCc3ccccn3)C2=O)c([N+](=O)[O-])c1 102962183 YTPCJFWOFVWODJ-SIHNDCSESA-N 505.556 4.201 30 40 KIEB CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/C=N\c2ccc3ccccc3c2)c(Cl)c1 104144959 VNNZTDYPFKLWCI-UQQQWYQISA-N 525.048 4.003 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Cl)ccc1OCc1ccccc1C#N 408940265 BTWNMJMUXFVHFO-XTOVWCNTSA-N 634.089 4.311 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409087482 YWSWVELOFHZFHC-FYJGNVAPSA-N 602.512 4.485 30 40 KIEB CCOC(=O)[C@H](C)Oc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 409280036 IIRNHNBBOHLBIB-AWEZNQCLSA-N 531.363 4.403 30 40 KIEB C#CCOc1c(I)cc(/C=C2\SC(=S)N(NC(=O)c3ccc(OC)cc3)C2=O)cc1I 409338322 HSRZYJRJLNEDQG-BOPFTXTBSA-N 676.295 4.463 30 40 KIEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Br)c1Oc1ccc([N+](=O)[O-])cn1 409410033 YGGLFNCOWXJMTM-NXKWAJLKSA-N 592.200 4.457 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)[C@H]1c1ccc(OC)c(O)c1 524731535 BCVSBMSREGJQPV-ZEMJTJHXSA-N 569.994 4.082 30 40 KIEB biogenic Cc1c(CCOC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc[n+]1CC(=O)c1ccc(Br)cc1 17595846 XCJTYDAPEMILTG-UHFFFAOYSA-N 535.352 4.205 30 40 KIEB COc1cc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)ccc1OC(=O)N(C)C 59639102 XHTMYAIIIFAWQM-JVWAILMASA-N 508.558 4.260 30 40 KIEB CCOC(=O)COc1ccc([C@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1OC 100050076 MSOVVXZQLZIHJC-DEOSSOPVSA-N 500.588 4.496 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 100732634 LUZKFCDCVPGMPP-AMDXRBSFSA-N 534.565 4.317 30 40 KIEB CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCC(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 150405595 YAEXHMKJACTBNH-RKHRCIICSA-N 646.785 4.052 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1 150424559 HVGAGKNTAUIYQJ-JREIPVMGSA-N 641.553 4.029 30 40 KIEB C=CCSc1nnc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)cc2)s1 222564167 BBPDJJDPYNLCRB-UHFFFAOYSA-N 511.050 4.312 30 40 KIEB Cc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c(C)n1-c1ccc(I)cc1 408592658 ZYMGFGMYHPOFAD-ZCMLJCOHSA-N 511.363 4.086 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1Br 408777575 CIWBHQCFQPVFOW-LJJBLSSYSA-N 557.441 4.265 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(OCC)c1 408944475 GPFDUHNICFWKAM-AWCMYMBHSA-N 694.654 4.215 30 40 KIEB Cc1cc(N2CCOCC2)ccc1/C=C1\SC(=Nc2ccccc2)N(CCCN2CCOCC2)C1=O 409102308 RTKZZXPQBFHPMF-ZCHNHGOOSA-N 506.672 4.158 30 40 KIEB COc1cccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1OCC(=O)N1CCOCC1 409303391 MQJQOCZNXDXBNC-UHFFFAOYSA-N 566.536 4.211 30 40 KIEB CCOC(=O)C1=C(C)N=C(Sc2nc(C)cc(CNC)c2C#N)N[C@H]1c1cccc(Br)c1 409331339 BFPRXFAXNOCUNT-FQEVSTJZSA-N 514.449 4.373 30 40 KIEB CCOc1cc(/C=N\N2C(=O)CSC2=S)cc(I)c1OCc1ccccc1 409342905 FVCYLRVPYIXVQO-FBHDLOMBSA-N 512.394 4.463 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCCC)cc4)c(=O)n32)cc1 22843465 XZYPSSCMMMEAED-OKGRRGNVSA-N 518.635 4.152 30 40 KIEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(Br)cc2)s1 101072910 DTFPXGMXYXNGLM-SELCWUDQSA-N 514.357 4.007 30 40 KIEB C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl 118926645 YMUFSARHPRKWOR-VMVJJTMSSA-N 546.016 4.208 30 40 KIEB C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1cccs1)C(C(=O)OCC)=C(c1ccccc1)N=2 408916575 YAUGJLFJOQFXRB-ARYJOXFRSA-N 526.639 4.009 30 40 KIEB C=CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(N(C)C)cc1)C(C(=O)OCC)=C(C)N=2 408928239 YASTYSGSIWEFIC-ZDQFFALBSA-N 582.520 4.192 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(I)c1 408959490 ZXDIUPDBNLDGKN-DRRUNQRMSA-N 745.527 4.299 30 40 KIEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCc1ccc(Br)cc1 409351681 UUPUOZLOKGPIJB-UHFFFAOYSA-N 510.344 4.343 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 409358579 MDMCCFMMUHGYSK-UHFFFAOYSA-N 545.496 4.142 30 40 KIEB COC(=O)C[C@@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(OC)c(O)c1 524730986 FWUVSGRJJBGDHV-DARGTVEUSA-N 546.956 4.153 30 40 KIEB biogenic COC(=O)COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2ccccc2OC)C4=O)cc1OC 1081803626 WLYTZIGPHMADDE-NZYROCMPSA-N 516.502 4.313 30 40 KIEB COC(=O)C1=C(C)[C@]2(C)C[C@@H]3[C@](C)(CC[C@@H]4C(C)(C)OC(=O)C[C@H](OC(C)=O)[C@]43C)OC2=C(C)C1=O 1772591499 ZBMFKBZJWFYVTQ-PJFLUSCDSA-N 502.604 4.208 30 40 KIEB COC(=O)[C@H]1O[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)[C@]2(C)C=O)[C@@H](O)[C@@H](O)[C@@H]1O 1857787598 LHZZULHOQSQSJN-YTHLJMKTSA-N 660.845 4.418 30 40 KIEB CCOc1cc(/C=N/NC(=S)Nc2ccc(Cl)c(Cl)c2)cc(Br)c1OCC(N)=O 3438180 SNGXXXIGCAEQOH-LIMNOBDPSA-N 520.236 4.339 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 33784270 YLNRMHODYXFNAR-SFHVURJKSA-N 509.632 4.022 30 40 KIEB CCN(CC)C(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCOCC3)c2)C1 100187223 MAJKVYADOSBLIS-IGKMFZNPSA-N 640.807 4.441 30 40 KIEB Oc1c(I)cc(I)cc1/C=N/c1ccc(I)cn1 100933713 ISXBAQZYMYBSMR-FZSIALSZSA-N 575.913 4.352 30 40 KIEB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1 101307958 YXSLYWPIYKCFRQ-AVNHHJFPSA-N 594.553 4.187 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(O)c(OCC)c2)nc1C 102874202 LXITXUKWXPJCRI-NHFXJNLRSA-N 508.552 4.359 30 40 KIEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC 102878402 REIXOLCCWNFFDJ-MOBKVPTQSA-N 517.420 4.230 30 40 KIEB CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O 195752095 FLFGNMFWNBOBGE-AEDHGTSPSA-N 507.672 4.025 30 40 KIEB investigational C#CCOc1c(Br)cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OCC 409384412 CJDRVTDZSIWADY-WOJGMQOQSA-N 520.357 4.476 30 40 KIEB COc1ccc(CCN2CC(=O)C(c3nc(-c4ccc(Br)cc4)cs3)=C2N)cc1OC 3171572 TWNLAFZXHVMAKT-UHFFFAOYSA-N 500.418 4.345 30 40 KIEB CCOC(=O)c1cc(C(=O)OCC)c(NN=C2CCN(c3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])CC2)nc1O 12860283 WNTLDOHZDHZSAV-UHFFFAOYSA-N 584.464 4.044 30 40 KIEB CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)c1C 13139064 ORODPPNEKOYZBQ-UHFFFAOYSA-N 522.627 4.152 30 40 KIEB O=C(/N=C1/N=C2C=CC(I)=CN2Cc2ccccc21)c1cc2ccccc2oc1=O 15906209 HVVAVBFUDFLZRC-YYADALCUSA-N 507.287 4.440 30 40 KIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OCC=C)cc2)cc1 20233606 SMKRJENAXDWNJD-HHHXNRCGSA-N 518.610 4.117 30 40 KIEB C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)c1 100189699 KTSGFVFJUJUNCM-CMISJSSVSA-N 548.661 4.161 30 40 KIEB COCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 100864539 VALFGMWINUGCGO-SANMLTNESA-N 534.664 4.301 30 40 KIEB C=CCN(CC=C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(Sc2nccn2C)c([N+](=O)[O-])c1 103767116 JQGRHQWKBSEMAL-PCLIKHOPSA-N 557.614 4.196 30 40 KIEB COc1cc(/N=N/c2ccc(N)cc2)c(C)cc1N/N=C1/C(=O)c2cc(N)ccc2C=C1S(=O)(=O)O 136803047 MFQNSOORZAIWJE-KKZBTGBTSA-N 506.544 4.477 30 40 KIEB C=CCOc1c(Br)cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1Br 408564745 FQCYGUDWHGIPSM-JBZDTAIVSA-N 537.208 4.298 30 40 KIEB COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C)cc3)o2)C1=O 408837269 BHXHOJWRJYYSFX-BUVRLJJBSA-N 513.550 4.029 30 40 KIEB C=CCN1C(=O)N/C(=C/c2cc(I)c(OCc3ccccc3F)c(OC)c2)C1=O 409145992 SVNUFILFRSRCEV-LICLKQGHSA-N 508.287 4.097 30 40 KIEB C#CCOc1c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)cc(Br)cc1OC 409272377 GJSRRNLIBDPXRG-QGMBQPNBSA-N 537.338 4.423 30 40 KIEB O=C(COc1cccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1)N1CCOCC1 409293156 XASKJFAZJQARSR-UHFFFAOYSA-N 536.510 4.202 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O[C@@H](C)C(=O)O 409331069 CJSMEJUKEDYXEL-CABCVRRESA-N 515.408 4.473 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1ccc(F)c(F)c1)C2=O 524730210 ZTGPNLBZHDGBSB-PVMIVPEOSA-N 503.885 4.116 30 40 KIEB biogenic COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1OCC(=O)O 1531382753 KKZZIYUDUYNBBV-LGJNPRDNSA-N 555.328 4.022 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCc2nc(N)n[nH]2)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547138429 LIHMBUWFOCQSDL-MMLJXLSQSA-N 628.107 4.005 30 40 KIEB biogenic C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Br)c(OC)cc4OC)c(=O)n32)cc1 2189713 REOLGSBVSMHCHV-PNZYDNNZSA-N 599.503 4.143 30 40 KIEB COc1ccc(-c2oc(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)c(C#N)c2-c2ccc(OC)cc2)cc1 3293111 RICCXSLRJJYCIG-UHFFFAOYSA-N 543.557 4.286 30 40 KIEB C=CCn1c(SCC(=O)N[C@H](Cc2ccccc2)C(=O)O)nc2scc(-c3ccccc3)c2c1=O 13149242 OIWODHMMGDDQFS-HXUWFJFHSA-N 505.621 4.215 30 40 KIEB C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OCC)=C(C)N=3)c1 59418507 RVTRDVQIYWOQCX-FOOJEKODSA-N 506.649 4.085 30 40 KIEB COc1cc(/C=C2\Oc3c(CN4CCN(Cc5ccc6c(c5)OCO6)CC4)c(O)cc(C)c3C2=O)cc(OC)c1OC 71388977 UKMNWLNVXZNOOE-ZMFRSBBQSA-N 574.630 4.389 30 40 KIEB O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1 96101643 AFXYABHGVVGAED-HXUWFJFHSA-N 511.332 4.222 30 40 KIEB C=CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)OCC)C2=O)cc1Br 96793068 CYYIQMKGIOIVQA-JYRVWZFOSA-N 505.184 4.376 30 40 KIEB O=C(Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1)c1ccc(NS(=O)(=O)c2cccs2)cc1 97980624 WBZPZZZUIGKIQE-UHFFFAOYSA-N 532.669 4.052 30 40 KIEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccncc1 102534486 GUYPILQAEYNUSV-DFXXOVSGSA-N 527.621 4.113 30 40 KIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1cc(OC)c(OC)c(OC)c1 102925938 FEKVKMMMPQRZNC-SBXHHDGASA-N 508.571 4.222 30 40 KIEB O=[N+]([O-])c1ccc(N/N=C2/CCS(=O)(=O)c3ccc(F)cc32)c(S(=O)(=O)Nc2ccccc2Cl)c1 102982774 FMKZTVJRUYPIBF-ULJHMMPZSA-N 538.966 4.182 30 40 KIEB COc1ccccc1NS(=O)(=O)c1ccc(N/N=C(\C)c2cc(OC)c(OC)c(OC)c2)c([N+](=O)[O-])c1 102983917 GFQYPAFWCCBHCK-MFKUBSTISA-N 530.559 4.266 30 40 KIEB CC/N=C1\S/C(=C\c2cc(Br)c(OCC(=O)OCC)c(Br)c2)C(=O)N1CC 103844440 DTHJJHFCZMUEIH-IFDLDONWSA-N 520.243 4.466 30 40 KIEB CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(O)O 263583493 BFCNODOAQBPTCH-BBECNAHFSA-N 989.957 4.265 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1 408940637 CEJKZQNLBUPMGH-KJKYMQMDSA-N 609.079 4.440 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc24)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O 408993204 CQLXHQWCAFBMAP-DBLMTGOPSA-N 570.667 4.403 30 40 KIEB O=C(COc1c(Cl)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-])N1CCOCC1 409292735 UZVAJTZITYWUGX-UHFFFAOYSA-N 587.976 4.491 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccc(OC)c(OC)c1 8415960 HZAYZYLJKIRBKJ-UIFDUCBYSA-N 549.620 4.426 30 40 KIEB CCOC(=O)/C(=C\c1ccc(N(C)C)cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 73403474 YJYBQFZUOVGCIU-FMIVXFBMSA-N 501.367 4.497 30 40 KIEB Cn1c(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)nnc1-c1ccc(Cl)cc1 97979070 BTIIZRNTPZYBDE-UHFFFAOYSA-N 533.079 4.117 30 40 KIEB COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc(Br)c1O 98047886 CJMWYPQGRNCTSN-OVWNDWIMSA-N 558.410 4.430 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC 105516236 QLBGQSJTXYWBIH-UAMLYEQYSA-N 595.677 4.266 30 40 KIEB C/C1=C/[C@H](C)C/C=C/[C@@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)CCC(=O)C1=O 257372320 RIZAHVBYKWUPHQ-MHBALKALSA-N 528.649 4.265 30 40 KIEB in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccc(C#N)cc4)c3)c(=O)n2[C@@H]1c1ccc(F)cc1 408804435 FYQNRHBVGJOVBO-PRLWALMFSA-N 553.615 4.388 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(OC)c3OCC#N)c(=O)n2[C@@H]1c1ccccc1Cl 408835919 YVUYEXMKDIZXMO-ZRELAVNMSA-N 602.894 4.125 30 40 KIEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1 408945776 LNLPGNIOIROQDW-PCJRJIAFSA-N 549.652 4.285 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C#N)cc4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409029896 CVNFOUQIROQLHP-XLNXRWRPSA-N 697.766 4.208 30 40 KIEB C=CCOc1c(Br)cc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O 409048598 SOBUAXFCNIVKGU-OQLLNIDSSA-N 551.147 4.351 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)O)c(Br)c1 409298035 VMVUTELNJSKJKX-NSHDSACASA-N 523.181 4.218 30 40 KIEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCC(=O)Nc1ccc(Cl)cc1 409347154 MKZNDSPILCFGGU-UHFFFAOYSA-N 557.788 4.426 30 40 KIEB CSCC[C@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 12875790 VFSWERFCRWAENE-FSACMZNTSA-N 506.709 4.395 30 40 KIEB O=C(NCCN1CCOCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 100494989 BKUFKPYGVRQQGM-UHFFFAOYSA-N 576.247 4.444 30 40 KIEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccc([N+](=O)[O-])cc1 102879122 KMQUDXDKUHWHMZ-CZNAVJSXSA-N 515.566 4.466 30 40 KIEB CNC1=[IH2]C(=Nc2ccccc2)NC(N/N=C/c2cc(Br)ccc2OCc2ccccc2)=N1 408720204 ZMMVLRHVXJZTSB-RWPZCVJISA-N 619.305 4.341 30 40 KIEB C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)cc1OCC 408826894 UCXOWHVWOPWHJR-RIYZIHGNSA-N 519.337 4.088 30 40 KIEB C#CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)cc1Cl 409061959 KNQGKNMRQGQPHP-UNOMPAQXSA-N 505.379 4.162 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCc1cccc(C(=O)O)c1 409401295 BAFDGCSOWGQGNG-PCNTZYQVSA-N 539.382 4.266 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1O[C@H](C)C(=O)OC 1531347216 UFGDWXBXHVKBOR-AZRQGOPLSA-N 531.363 4.232 30 40 KIEB COc1cc(OC)c(CN(C(=O)OC(C)(C)C)[C@@H](C[C@H](OS(=O)(=O)c2ccc(C)cc2)C(N)=O)C(=O)OC(C)(C)C)c(OC)c1 1776011320 KMXHXRVXUBNOLX-OZXSUGGESA-N 652.763 4.118 30 40 KIEB O=S(=O)(Nc1ccccc1)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)Nc3ccccc3)ccc1-2 1471038 SDJNDZFHZIPMEX-UHFFFAOYSA-N 505.577 4.495 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 8779211 LVBPRTFAMBCYHC-AREMUKBSSA-N 508.615 4.173 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cc(Cl)ccc1C 10001479 HKZMJGQDLZITQZ-UHFFFAOYSA-N 516.023 4.104 30 40 KIEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1coc2ccc(C)cc2c1=O 35877228 UNHASRZMNROZFB-AECOYVPUSA-N 525.623 4.011 30 40 KIEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 53339694 LHDITPJFSWWBPQ-CMISJSSVSA-N 524.598 4.043 30 40 KIEB COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)cc(Br)c1O 97952649 IITCKRRYAXUWGQ-NRFANRHFSA-N 542.338 4.306 30 40 KIEB CC(C)(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1 102522372 MJBZEVKPQBWBOY-NPJIAGGLSA-N 501.583 4.464 30 40 KIEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC 107733862 VOSUCPXFJDQFOP-PKYOQBLNSA-N 590.698 4.005 30 40 KIEB C=CCOc1c(I)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1I 408751135 WYDCAUCTGXGMJM-UWVJOHFNSA-N 550.094 4.210 30 40 KIEB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C(F)(F)F)ccc3OC)C2=O)cc1OC 408874522 DAUIQPUYJCHXSM-JAIQZWGSSA-N 520.485 4.410 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)cc(Br)c1OCC 408938039 AHLKJGMZQVPBJD-QVZULWIFSA-N 670.355 4.131 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OCCC)C(C(=O)OCCOC)=C(C)N=3)cc(OCC)c1O 409015261 OKFDUVZBCHGZIL-QWYUUOJISA-N 592.714 4.046 30 40 KIEB C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OCC 409032659 MEDKRVRYNJQMIP-KZVLXBEFSA-N 630.504 4.366 30 40 KIEB CCOC(=O)COc1ccc(/C=C2\SC(NC(=O)c3ccccc3)=C(C(=O)OCC)C2=O)cc1Cl 409055334 YQXQSRGEPIQBIR-UYRXBGFRSA-N 515.971 4.143 30 40 KIEB COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OC(C)=O 409284824 VIYMNQJGZDJJDI-UHFFFAOYSA-N 502.365 4.281 30 40 KIEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)Nc1ccccc1 409294319 LUABRZZJWRTYAO-UHFFFAOYSA-N 521.371 4.376 30 40 KIEB CCOC(=O)Cn1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c2ccccc21 14408336 IXMILRXCNMNTFM-OYXIUIRHSA-N 503.558 4.431 30 40 KIEB COc1cc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)ccc1OCC(=O)N1C[C@H](C)O[C@H](C)C1 25395109 WXCOGAVJXUNRAV-UUFVIBSVSA-N 500.905 4.223 30 40 KIEB CNCc1cc(C)nc(Sc2nc3ccc(NC(=O)[C@H]4[C@@H](C(=O)O)[C@H]5C=C[C@H]4C5)cc3s2)c1C#N 408751293 YVRVPMKMDBXDCK-FWSJURHISA-N 505.625 4.203 30 40 KIEB CC12c3ccccc3C(C=O)(c3ccccc31)[C@H]1C(=O)N(c3cccc(I)c3)C(=O)[C@H]12 408919474 YLJZORBYSYJDEM-OBBBYGQCSA-N 519.338 4.215 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 409374505 RJCJUSUFPUOMRX-LPYMAVHISA-N 517.494 4.166 30 40 KIEB C=CCc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(OC)c1OCC(=O)Nc1ccccc1F 409405996 JEDXPNHUCGHOCX-QNGOZBTKSA-N 501.514 4.042 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 3631511 FMAAISCTKGNZTE-NLRIEGLYSA-N 519.594 4.450 30 40 KIEB C=CCOC(=O)C1=C(NCCc2ccc(OC)c(OC)c2)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccccc1 22146293 AGRGVNONJPJBBF-WITQPIFISA-N 535.637 4.103 30 40 KIEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@H](CCSC)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 70698355 FRXNTGWAGPVGFD-HHSAQYIWSA-N 615.837 4.149 30 40 KIEB CCCCCCCCCCn1c(N/N=C2/C(=O)Nc3ccc(Br)cc32)nc2c1c(=O)[nH]c(=O)n2C 100517320 MBCCYAKLEFXZSB-UHFFFAOYSA-N 544.454 4.095 30 40 KIEB Cc1ccc(C)c(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1 101313093 XBOCRAIWFRMMAC-JGCNPFCHSA-N 543.711 4.041 30 40 KIEB Cc1cc(C)nc(N/C(=N/C(=O)CSc2nnnn2-c2ccccc2)NCCc2c[nH]c3ccc(Cl)cc23)n1 101992336 ZXFMUOGISAINOM-UHFFFAOYSA-N 561.075 4.123 30 40 KIEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(Br)cc1OCc1cccc(C(=O)O)c1 408909191 FMZXIGNOFCRWRI-VROXFSQNSA-N 501.293 4.484 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Cl)c(OC(C)C)c(OCC)c1 408948534 KQKQWGXIECZNFQ-PZINVXRLSA-N 605.088 4.046 30 40 KIEB CNC(=S)N/N=C/c1cc(I)c(OCCOc2ccc(C(C)(C)C)cc2)c(OC)c1 408971151 NABWTKJNZPMJLG-AFUMVMLFSA-N 541.455 4.483 30 40 KIEB COc1cc(Br)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1OCC(=O)N1CCOCC1 409281427 MHZLTYNLELZHSP-UHFFFAOYSA-N 583.483 4.335 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O 409306149 PACXHABLHQAJCQ-JTQLQIEISA-N 523.727 4.017 30 40 KIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCC(=O)Nc1ccccc1C 409351820 WWNXUOILYXHPGW-UHFFFAOYSA-N 551.397 4.471 30 40 KIEB C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 409357626 JRERNJMHLJSOPU-UHFFFAOYSA-N 510.620 4.076 30 40 KIEB COc1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3cc(OC)c5c(c3)OCO5)CC(=O)O4)C2=O)c(OC)c1 1081803614 MPXMVFCPOQAZDA-BDEZYLHWSA-N 502.475 4.498 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc(I)c1OCc1ccccc1 1529328387 XGTIBQCAAMYMKB-GBTMUOMHSA-N 554.384 4.266 30 40 KIEB CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(\C)Nc3ccc4c(c3)C[C@@H](C(=O)O)[C@@H]3[C@@H]5C[C@@H](CN43)c3cccc(=O)n3C5)C(=O)[C@@]12C 1547138322 HKOIDXDJHINQBF-FCSGIWFLSA-N 677.710 4.092 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCc2nc(N)n[nH]2)c2ccc(SC)cc2)C(=O)C[C@@H]1C 1547205814 LIHMBUWFOCQSDL-HRTQBPDHSA-N 628.107 4.005 30 40 KIEB biogenic COc1ccc(/C(C)=N\N=C2/NC(=O)C[C@H](C(=O)Nc3ccc(Cl)cc3)S2)cc1Br 13423985 IFGZBNKACBBNAN-LDJYGULRSA-N 509.813 4.452 30 40 KIEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1coc2ccc(C)cc2c1=O 35877227 UNHASRZMNROZFB-YCASGBEESA-N 525.623 4.011 30 40 KIEB C=CCOc1ccc(C(=O)[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@]23C(=O)Nc2ccccc23)cc1 61958017 DWDPYYVDAOVSMO-IQNCFFCZSA-N 505.574 4.266 30 40 KIEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccc(C)o3)cc2)c1 102698620 BLVWHYMVILXAQV-ONQGDUAMSA-N 516.594 4.229 30 40 KIEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 102864404 KJVMFHFKLRMWBV-NXLSWJSLSA-N 513.587 4.124 30 40 KIEB COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)c1C 102925631 NWGRAIGGLKPLQT-ASBZNUFUSA-N 508.402 4.098 30 40 KIEB COc1cc(Br)c(O)c(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 408592667 ZZUQTKPMPXQCKO-CRCLCVMDSA-N 503.352 4.389 30 40 KIEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)cc1OC 408810106 LOZPGJPNFKOQCZ-MHWRWJLKSA-N 532.334 4.148 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409359366 NKNMXVGYILPGMP-HSZRJFAPSA-N 521.643 4.417 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NC[C@@H](c3ccco3)N3CCCC3)C[C@H]1C)C2=O 604403989 HJHZSERRKXQOPA-YXNBBTCFSA-N 500.979 4.184 30 40 KIEB biogenic CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(=O)OC)c(OC)c1 1531124399 GTYAZKQJDGQPSW-OPEKNORGSA-N 522.783 4.208 30 40 KIEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 1789262 QQKJXCNQEYEZNL-BIWBSIMWSA-N 585.594 4.058 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@@H]1c1cccc(OC)c1 8416026 GNOKPVCVYHHQNX-QGDZQMKYSA-N 519.594 4.418 30 40 KIEB C#CCOc1c(Br)cc(C=NNc2nncn2/N=C\c2cc(Br)c(OCC#C)c(OC)c2)cc1OC 8497022 PCYSWCAOKWYDPR-VVFBGTGDSA-N 616.270 4.173 30 40 KIEB O=[N+]([O-])c1cccc(-c2cs/c(=N\CCN3CCOCC3)n2/N=C/c2ccc(Br)cc2)c1 12311622 JNPDIQZJUBQCIC-AGDZFYKKSA-N 516.421 4.002 30 40 KIEB O=C(C1=C2C(=O)N(c3ccccc3)C(=O)N2c2nnnn2[C@@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 15083635 GQUWFMOLFQYWSE-HXUWFJFHSA-N 500.877 4.179 30 40 KIEB CCOc1cc(Br)c(N2/C(=N\C(=O)C(CC)CC)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OCC 101311308 FEICXOWJEDULOR-JITNXMJGSA-N 533.510 4.284 30 40 KIEB C=CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)N(CC)CC)c2)nc2sc3c(c2c1=O)CCCC3 103069416 GLGMAAPIOSWHHM-UHFFFAOYSA-N 546.740 4.284 30 40 KIEB C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1OC 103518398 MVHJVOAHOTZEGM-OCEWKHMESA-N 581.090 4.260 30 40 KIEB Cc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c(C)n1-c1ccc(I)cc1 408592654 ZYMGFGMYHPOFAD-NQODBETPSA-N 511.363 4.086 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc1OCC 408804727 GYTOBPUIDAZJHJ-CXUHLZMHSA-N 517.763 4.488 30 40 KIEB O=C1NC(=Nc2ccc(Br)cc2)S/C1=C/c1cn(CC(=O)N2CCOCC2)c2ccccc12 408859500 XJJIZKIPNQHANQ-FYJGNVAPSA-N 525.428 4.154 30 40 KIEB CCOc1cc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)cc(I)c1O 408896841 LJDKSFPLGJKKHY-UHFFFAOYSA-N 537.394 4.455 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc(I)cc2)cc1 408957435 SYQUFHKEBPFFAQ-BVTFRONHSA-N 700.530 4.391 30 40 KIEB CCOC(=O)COc1c(Br)cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc1OC 409056841 OLGWIZJLJBYDTA-AJAIVCGRSA-N 549.399 4.332 30 40 KIEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 409135955 VISTUVWIFKEUCI-LFVJCYFKSA-N 567.620 4.196 30 40 KIEB COC(=O)[C@H](C)Oc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409305348 MOTGABLWTYMQBE-AWEZNQCLSA-N 502.365 4.114 30 40 KIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCC(=O)Nc1cccc(F)c1 409356971 OZMUYDGLEVFZDL-UHFFFAOYSA-N 555.360 4.302 30 40 KIEB COC(=O)[C@@H](Cc1nc2ccccc2[nH]c1=O)/C(=N\NC(C)(C)C)C(=O)Nc1c(C)cc(Br)cc1C 8653520 UKMJGUMIWOWLKH-ZWGGWCRMSA-N 556.461 4.017 30 40 KIEB Cc1ccccc1OCCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN(C)C)cc1 9271514 NIUKINAKQXUICZ-CJJGVWJISA-N 504.583 4.419 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCC(C)C)cc3)[C@@H]2c2cccnc2)nc1C 102884967 BXSVJSUSWJZIQS-NHFXJNLRSA-N 507.568 4.294 30 40 KIEB C#CCOc1c(I)cc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1cccs1)C(C(=O)OCC)=C(C)N=2 408769514 NFHCSPSDSARGMI-ZMUHTPIZSA-N 669.360 4.239 30 40 KIEB COC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409300345 YNJKLAQFWQTMMH-ZDUSSCGKSA-N 561.389 4.196 30 40 KIEB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1OCC(=O)Nc1ccc(C)cc1 409401313 WSXIHWNULSLMMM-UCQKPKSFSA-N 559.575 4.222 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)C(=O)O)c(OC)c1 1531249563 SYSPJQAHSXGSBF-AZRQGOPLSA-N 502.365 4.244 30 40 KIEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)C(=O)OC 1531384453 HQUWIJKDONVVCU-TXMABLNQSA-N 516.510 4.193 30 40 KIEB CCOc1cc(Br)cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1O 6600347 SEMNPCQVGCBBOE-BUVRLJJBSA-N 504.433 4.165 30 40 KIEB COc1cc(NC(=O)/N=C(/NCCc2c[nH]c3ccccc23)Nc2nc(C)cc(C)n2)cc(OC)c1OC 8771107 HIAIMJLPKGRICP-UHFFFAOYSA-N 517.590 4.433 30 40 KIEB biogenic Cc1c(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)c(N2CCN(c3ccc(F)cc3)CC2)n(C)c(=O)c1C#N 97946863 FWLZZNLGYZMFEH-ITYLOYPMSA-N 573.719 4.475 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc2c(c1)OCO2 100732729 MQHVDURGGQHDIJ-LZYPDUGYSA-N 533.577 4.138 30 40 KIEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)ccc1OCc1ccccc1 102865367 QSQWIIDRPWAZJG-CJJGVWJISA-N 515.566 4.466 30 40 KIEB CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)OCC(=O)Nc2ccc(C#N)cc2)c1I 150480914 LNYYMDFWCVAHJD-UHFFFAOYSA-N 772.075 4.084 30 40 KIEB O=S(=O)(OC1=C[C@@H](S(=O)(=O)c2ccccc2)C=C[C@H](S(=O)(=O)c2ccccc2)C=C1)c1ccccc1 263612813 YOMKDHVSLJPRKO-RSXGOPAZSA-N 542.656 4.087 30 40 KIEB Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(Br)c2)cc1 408751587 ACQSDOIQLICFLV-OEAKJJBVSA-N 523.430 4.146 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1c(OC(C)C)ccc2ccccc12 408941219 CNDFDZWGMKHTPL-VYJIONHGSA-N 576.650 4.148 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(C)n(-c2ccc(I)cc2)c1C 408948548 KQVCUJZYBOZJHC-XHINSQLVSA-N 687.535 4.219 30 40 KIEB COc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc(Br)c1OC 409065634 JWHWZDFYKZZWPT-UHFFFAOYSA-N 504.377 4.354 30 40 KIEB N#Cc1ccccc1COc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 409352383 ZSXFPARSXAJADO-UHFFFAOYSA-N 520.299 4.106 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(O[C@H](C)C(=O)OC)c([N+](=O)[O-])c1 1531332670 SGYCPKAJIRHDTO-BTQGWNRHSA-N 551.781 4.496 30 40 KIEB Cc1ccccc1Nc1nc(N)nc(COc2ccc(F)cc2C(=O)c2cc(C#N)c(=O)n(C(C)C)c2)n1 3422420 ODCPNANIUPHCHU-UHFFFAOYSA-N 513.533 4.069 30 40 KIEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OCCC)cc2)cc1 9008582 LBZUEHPNEOTNFK-CZNAVJSXSA-N 508.615 4.018 30 40 KIEB CCOc1c(I)cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc1OC 59433792 VJCVNILSVAUEBP-AUEPDCJTSA-N 509.369 4.231 30 40 KIEB O=C(C[C@H]1SC(N2CCOCC2)=NC1=O)Nc1cccc(SC(F)(F)C(F)(F)C(F)(F)F)c1 59690586 MUAAAYIQEQIONT-GFCCVEGCSA-N 519.464 4.228 30 40 KIEB CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC 97967145 RZYLFOMIWJCGBC-PBBNMVCDSA-N 564.679 4.498 30 40 KIEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(C)=O)s3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 98047285 SJAYWFLNZJLBGJ-OAQYLSRUSA-N 538.578 4.471 30 40 KIEB COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@@]1(C)O[C@@H]1[C@H](C)[C@@H]1C[C@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 100135144 OPQNCARIZFLNLF-SRIYNNHBSA-N 635.154 4.324 30 40 KIEB in-vitro C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(S(C)(=O)=O)ccc21 100874516 XQBVSBMESSEPDZ-DQSJHHFOSA-N 567.714 4.175 30 40 KIEB COc1ccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 101316421 URLMNQMVGVBKOF-KZMXFAMOSA-N 580.128 4.086 30 40 KIEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccco3)cc2)c1 102733718 PMRASKMAWAHZOX-UUALVTFQSA-N 516.594 4.311 30 40 KIEB Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(C(C)(C)C)cc1 102874149 FVJAKKOJBFGZJU-QKJBWNOYSA-N 516.642 4.003 30 40 KIEB CN1/C(=C/C(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)C(C)(C)c2ccccc21 103073676 DXWHCZVIXSZWBP-MFKUBSTISA-N 501.560 4.101 30 40 KIEB O=C(Oc1cccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1)c1cccc([N+](=O)[O-])c1 103755698 ZSOYGMDTQGMBQL-TURZUDJPSA-N 530.589 4.426 30 40 KIEB Cc1ccc(N2C(=O)[C@H](/C=C3/SC(=Nc4cc(C)c(Br)c(C)c4)NC3=O)C(=O)NC2=S)cc1C 408762794 LGRRUQKJCDUWLG-HJSBDDGSSA-N 557.495 4.481 30 40 KIEB C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC 409035456 JBKSOCPWPZPMEO-FSFYKJEYSA-N 701.592 4.085 30 40 KIEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1 409133593 LQIISLZHURPFBD-FQEVSTJZSA-N 529.343 4.401 30 40 KIEB C#CCOc1ccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1I 409166357 FCRCIRIYYMBCRZ-YBFXNURJSA-N 500.317 4.411 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(N)=O)c(OCC)c1 1531238341 GNDXROUNXOBPJW-KKMKTNMSSA-N 580.277 4.409 30 40 KIEB CC[N+](=C1CC[C-](N(C)CCOC)CC1)c1cc(C#CCN2CCOCC2)cc(C(=O)NCc2c(C)cc(C)nc2O)c1C 1560406206 PCOUJOGEVXROOW-UHFFFAOYSA-N 603.808 4.115 30 40 KIEB O=[N+]([O-])c1cc(/C=N\N=c2/[nH][nH]/c(=N/N=C\c3ccc(Cl)c([N+](=O)[O-])c3)c3ccccc23)ccc1Cl 4946399 YKDXZWZZOBCGOB-RSKRUZOQSA-N 525.312 4.489 30 40 KIEB COc1cc(OC)c(/C=N/Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])c(OC)c1 12532533 WUUDBNOLFNRLMF-AFUMVMLFSA-N 514.560 4.484 30 40 KIEB C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc3c(s2)CN(C)CC3)c1 103016365 TYNGDXRCRBDQQS-UHFFFAOYSA-N 533.075 4.427 30 40 KIEB COC(=O)C1=C(C)N(c2ccc(F)cc2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C)c(C)c3)o2)C1=O 408884364 UGFFVTMDAOGNDP-ZVHZXABRSA-N 531.540 4.168 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCc2ccc(C(=O)O)cc2)c(OC)c1 408957077 SCLRXKXFHFSCAW-DEESYGRUSA-N 683.114 4.146 30 40 KIEB CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)OC 409288509 APDUCUIKNHOUHJ-AWEZNQCLSA-N 561.389 4.412 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409353712 QAWLFQDQJDNWMO-QHCPKHFHSA-N 521.643 4.417 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)OC)c([N+](=O)[O-])c1 1531226843 JQAGLTIEHFLORW-BTIIEKFUSA-N 547.362 4.023 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)C(=O)O)c(OCC)c1 1531339402 MQHZBIZGSGPENW-AZRQGOPLSA-N 502.365 4.244 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCS)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C 1547139083 JMYURMBGQWDDRX-JRJBARMQSA-N 590.050 4.041 30 40 KIEB biogenic Cc1ccc(S(=O)(=O)N/N=C2\C=C/C(=N\NS(=O)(=O)c3ccc(C)cc3)CCc3ccc(cc3)CC2)cc1 104098679 CRAAZGPKMXRMPB-NKGATGPMSA-N 550.706 4.407 30 40 KIEB CCOc1c(I)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1I 216058356 RMALHEZMYIICIV-SSDVNMTOSA-N 566.177 4.435 30 40 KIEB C=CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 222786913 YOSHYKMTTWYKEE-LJQANCHMSA-N 560.047 4.378 30 40 KIEB COc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 408728239 XVMUHKZBNJKQGR-WGOQTCKBSA-N 549.548 4.135 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Br)c1 408938541 APRCKYZODYXTTE-FWRNFQNTSA-N 698.527 4.457 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2ccc(CC)cc2)c1C 408944910 GZKHHRPLEHXINN-NZWWBEKWSA-N 589.693 4.177 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(OCC)c1OS(=O)(=O)c1ccccc1 409064055 BISVNESYHJWEGJ-JJIBRWJFSA-N 562.600 4.257 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)OC)c([N+](=O)[O-])c1 409300776 BEMRIHFHUJFAIJ-UHFFFAOYSA-N 537.754 4.107 30 40 KIEB O=C(COc1c(I)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1I)Nc1ccccc1F 409360739 BZIGSDWDYIMFAX-UHFFFAOYSA-N 684.203 4.350 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1ccc(O)c(Cl)c1)C2=O 524732105 XKCGJPXCGOFGEV-PVMIVPEOSA-N 518.349 4.197 30 40 KIEB biogenic COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1ccc(OC(F)(F)F)cc1)C2=O 604406199 YSFUCQFPFJETHF-YXUSKKHYSA-N 647.990 4.088 30 40 KIEB biogenic COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCc2cnc[nH]2)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C 1547212430 UEVZRNJQCMRJAP-DDOYMRTQSA-N 624.046 4.077 30 40 KIEB biogenic C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC 2159090 KLCQASWBMISHIW-FCKOQQNDSA-N 555.027 4.002 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccc(C(=O)OC)cc1 2788530 TVNPZWCNNXNQHN-RXFWQSSRSA-N 505.567 4.033 30 40 KIEB Cc1ccc(S(=O)(=O)c2nc(/C=N/Nc3nc(-c4ccccc4)cs3)oc2N2CCOCC2)cc1 12344001 NUZWLVVOGGVJKM-MFKUBSTISA-N 509.613 4.222 30 40 KIEB COc1ccc([C@H]2C(C(=O)c3sc4nc5ccccc5n4c3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1 98046632 XBBYVFNHHYQBEY-DEOSSOPVSA-N 546.649 4.167 30 40 KIEB C=CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1OC 100320207 JHPYRYQOOGZRDU-NVNXTCNLSA-N 583.176 4.294 30 40 KIEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(CC)CC)c1 102888619 JQNTYCBOHMIGNC-CZNAVJSXSA-N 508.615 4.400 30 40 KIEB C=CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1cccc(C(=O)OCC)c1 408597056 ZJDMTICQCHCYKT-OUKQBFOZSA-N 540.045 4.355 30 40 KIEB C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc(I)cc1C 409358046 JXQQJMZQDDBPKD-UHFFFAOYSA-N 561.449 4.346 30 40 KIEB O=C(COc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)cc1[N+](=O)[O-])Nc1ccc(Cl)cc1 409404127 CHGWTEHOGNCSFR-BKOMJCAWSA-N 529.336 4.060 30 40 KIEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Br)c1OC(C)C 409405498 HJRNSUYXGBZOMA-LWWSYDQCSA-N 512.198 4.148 30 40 KIEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1OCC(=O)Nc1ccccc1 409408812 RRJWQOJLKNRHES-WZBLMQSHSA-N 558.816 4.270 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1cccc(OCc3ccccn3)c1)C2=O 524730247 BAIPKQWJMCZYKG-QJFPOFKISA-N 671.106 4.163 30 40 KIEB biogenic C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Br)c(OC)cc4OC)c(=O)n32)cc1 2189715 REOLGSBVSMHCHV-CBYYHRJHSA-N 599.503 4.143 30 40 KIEB COc1ccc(/C(=N/CCc2c[nH]c3ccc(OCc4ccccc4)cc23)C2C(=O)N(C)C(=O)N(C)C2=O)cc1 8695149 JCKDBAXVGIJTEA-BLCKFSMSSA-N 538.604 4.454 30 40 KIEB CCOc1ccc(/C=N\Nc2nc(Nc3cccc(Br)c3)nc(N3CCOCC3)n2)c(OCC)c1 8872756 VHZMAKNBPHFJEG-QQXSKIMKSA-N 542.438 4.458 30 40 KIEB COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)c1C 13752130 WNYJWAIZZBWSJY-HXUWFJFHSA-N 508.402 4.255 30 40 KIEB COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OC(=O)c1ccccc1I 33358628 NRMIZAIKWOXSRG-OGLMXYFKSA-N 613.460 4.350 30 40 KIEB CCOc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Br)NC2=O)ccc1OCC(=O)O 408750322 ZZTDGOKFBNTDAH-CAOOACKPSA-N 522.333 4.111 30 40 KIEB CC12c3ccccc3C(C=O)(c3ccccc31)[C@@H]1C(=O)N(c3cccc(I)c3)C(=O)[C@H]12 408919473 YLJZORBYSYJDEM-FPMFRTRJSA-N 519.338 4.215 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)cc(Br)c1OCC 408938035 AHLKJGMZQVPBJD-IUEPJTOMSA-N 670.355 4.131 30 40 KIEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC=C)C2=O)cc1I 409075955 ZIUGOUGORWSLSB-UKTHLTGXSA-N 551.143 4.130 30 40 KIEB C#CCOc1c(I)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OCC 409278997 HJHZMAVSXVHJNH-UHFFFAOYSA-N 566.193 4.365 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@H](C)C(=O)OCC)c([N+](=O)[O-])c1 409323165 ODUVMKFEIPFSPX-CQSZACIVSA-N 561.389 4.241 30 40 KIEB Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/N3C(=O)c4ccccc4C3=O)c(OS(=O)(=O)c3ccc(C)cc3)c2)cc1 3112078 QWRBTUFECKIQFV-UXHLAJHPSA-N 590.635 4.469 30 40 KIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(O)cc2)cc1 9210123 WSSIAWSIDOPKDG-HXUWFJFHSA-N 506.536 4.291 30 40 KIEB CC(C)c1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2-c2ccccc2)cc1 9344804 AVUSDZWUSIFBMM-CZRYGKRYSA-N 510.575 4.072 30 40 KIEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccc(C(C)C)cc3)oc12 20219831 XIDFNTOVFNUEKQ-RUZDIDTESA-N 504.583 4.475 30 40 KIEB O/C(=N\[C@H]1OCCO[C@H]1/N=C(\O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F 33354540 OECAFRUTKVSXGY-ZXZARUISSA-N 510.178 4.264 30 40 KIEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 102931469 MZRSERXSBSLSQY-DFXXOVSGSA-N 557.603 4.236 30 40 KIEB C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCC(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 118919010 FTXHWZOITXPDDF-BZYWNTCXSA-N 618.775 4.482 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccccc4C#N)c3)c(=O)n2[C@@H]1c1cccs1 408769958 RCXYOCIHSBKHKV-LMSRTUJASA-N 541.654 4.310 30 40 KIEB COCCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(I)c2)C1=O 409138195 YRMAVEWIDNRERY-YBFXNURJSA-N 520.348 4.425 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OC(C)=O)c(OC)c1 409281784 OFYVFAWOWORRGR-UHFFFAOYSA-N 523.181 4.300 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)N[C@H](C)C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c2ccc3c(c2)OCO3)C(=O)C[C@@H]1C 1547208641 ZZVSWVPAWFIIKX-NFFCNWASSA-N 774.223 4.307 30 40 KIEB biogenic C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)c1 3264036 SOFJASAULNBMJM-UHFFFAOYSA-N 524.982 4.174 30 40 KIEB CCOc1ccccc1/N=C1/S[C@H](CC(=O)Nc2cc(OC)ccc2OC)C(=O)N1C[C@H]1CCCO1 15911586 JKSHDVCCBXCSMZ-LCJNKKOHSA-N 513.616 4.242 30 40 KIEB COC(=O)c1ccc(N2C(=O)C[C@@H](S/C(=N/c3ccccc3)NCc3ccc4c(c3)OCO4)C2=O)cc1 100062814 NVWLPXHCSVXIOW-HSZRJFAPSA-N 517.563 4.045 30 40 KIEB C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 102413939 DEAAANDDFUZJRN-OCEWKHMESA-N 532.662 4.279 30 40 KIEB O=C(C1=C[C@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 103549966 VUSMFJZPRSWYPA-QWMXJGQVSA-N 566.997 4.489 30 40 KIEB COc1c(I)cc(I)cc1/C=N/Nc1nc(Nc2ccc(F)cc2)nc(N(C)C)n1 408721559 TTWOUMDSGVJFOG-AUEPDCJTSA-N 633.207 4.484 30 40 KIEB COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 408892640 CIZLAHOOSTYDLG-ZVHZXABRSA-N 509.005 4.046 30 40 KIEB C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OCC)cc1)C(C(=O)OCC)=C(c1ccccc1)N=2 408907919 CLSCZNQCAUWOEU-FHJMOKKUSA-N 564.663 4.346 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2cccc(C)c2)c(OC)c1 408957115 SFQGPBMXOLAMGL-YTUNMURWSA-N 618.687 4.103 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 408989379 UDZZNRAHNUANDP-UXAZKMGBSA-N 556.043 4.491 30 40 KIEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(OC)c(OCC(=O)OC)cc2Br)C1=O 409052638 IXXAEUOMLUQOSK-JAIQZWGSSA-N 590.448 4.179 30 40 KIEB C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@H](C)C(=O)OCC 409306576 QYSHWIREGTXDQV-OAHLLOKOSA-N 528.403 4.417 30 40 KIEB CC(=O)NS(=O)(=O)c1ccc(-c2ccc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)o2)cc1 409404799 LZZXTVJOWRBNJN-UHFFFAOYSA-N 512.547 4.031 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc([N+](=O)[O-])c1OCC(N)=O 1531277914 FUPADTCIRXMBLE-ABBGQUIISA-N 581.221 4.090 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1ccc(OC)c(OC)c1OC 2788689 KOWYPYDYMVJUGQ-WXTAPIANSA-N 537.609 4.272 30 40 KIEB C=CCn1c(SCC(=O)NCCc2ccc(OC)c(OC)c2)nc2sc3c(c2c1=O)CCCCC3 3319560 PUTAJVGBVZCMNA-UHFFFAOYSA-N 513.685 4.381 30 40 KIEB COc1ccc(NS(=O)(=O)c2ccc(/N=C/c3cc(Br)cc(Br)c3O)cc2)nn1 5345204 CRKZOMMPDOLCMT-UFFVCSGVSA-N 542.209 4.267 30 40 KIEB O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 101299543 OBPPFUZCYPUCKS-FKFVZERHSA-N 555.722 4.002 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 102495171 PHTZCKJAQUFSPF-CZNAVJSXSA-N 506.643 4.445 30 40 KIEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 102722024 NPMSPRONZFNAHM-AYWGPLOBSA-N 508.527 4.424 30 40 KIEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@@H](C(=O)O)C(C)C)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 118922322 MUAWGIQFCXPQTA-SFPXMVIKSA-N 583.770 4.052 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(C#N)cc4)c(OC)c3)c(=O)n2[C@H]1c1cccs1 408765881 BQQVHCRTSUMXIY-MFCBUNOESA-N 571.680 4.319 30 40 KIEB C#CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccc(OCCCC)cc3)C2=O)cc1OC 408897338 IXYNEVQRQNUNDV-UYRXBGFRSA-N 527.371 4.315 30 40 KIEB COc1cc(/C=N\c2ccc(I)cc2)cc(I)c1OCC(=O)O 408906373 IVQFBDGJVHWFIX-UWVJOHFNSA-N 537.091 4.118 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c(OCC#N)c(I)c4)c(=O)n32)cc1OCC 408933658 JSRUWUKOUYVWSW-TYBHGIAWSA-N 724.371 4.085 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)c(OCc2ccccc2)c([N+](=O)[O-])c1 408957840 UJQSNRPVSLZCRP-GGAAHDTKSA-N 698.527 4.457 30 40 KIEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c1)[C@H]1C=C[C@H]2CC1 409143021 TVWMXETYSAZNRE-KKLARTMYSA-N 510.344 4.467 30 40 KIEB CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1 409322110 KNJZILYKSIKXIA-KRWDZBQOSA-N 616.469 4.099 30 40 KIEB COc1ccc(NC2=CC(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)cc1N1CCCCS1(=O)=O 524730416 IOSMPMFRPHROTR-RXAIFQJESA-N 577.055 4.215 30 40 KIEB biogenic COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1ccc(-c3ccc(C(=O)O)cc3)o1)C2=O 604404703 JFSKROLSGOCSQL-HYOGTITLSA-N 674.062 4.147 30 40 KIEB biogenic C=C(C)COc1ccc([C@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1 604405254 YCIWJIVZGSXBCS-MWWFPHHBSA-N 634.085 4.144 30 40 KIEB biogenic C=CCc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(OCC)c1OCC(=O)N1CCOCC1 1531383084 AKYBKUVEWNVICN-QNKGDIEWSA-N 552.631 4.311 30 40 KIEB CCOc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 1096323 FXDANYDMIGUXBB-UHFFFAOYSA-N 509.584 4.003 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)cc1 8415605 BYONPLXECGRZMX-DFCKQENNSA-N 519.594 4.418 30 40 KIEB NC[C@H](O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 100237576 FJDPCGHZCSQAIH-BYPYZUCNSA-N 505.193 4.035 30 40 KIEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccccc3F)cc2)c1 102694577 OARNLIFNJPQFET-DFXXOVSGSA-N 530.596 4.467 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OCC)c1OCC(=O)OCC 408768335 FHAVRXRYENBVCD-DEDYPNTBSA-N 512.946 4.076 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccc(C#N)cc4)c3)c(=O)n2[C@H]1c1cccs1 408770470 XWONCKAGWOWECB-RISWYLRJSA-N 541.654 4.310 30 40 KIEB C#CCn1c(C)c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 408827299 CQPOWJYYZDZOOK-CMISJSSVSA-N 509.631 4.003 30 40 KIEB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC 408933981 CBOZSQQIHONRTA-PLQXQRLBSA-N 546.004 4.202 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OCC#N)cc3Br)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408937469 JKDREZJXASBTOV-JAYSWQADSA-N 626.529 4.259 30 40 KIEB COc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OCC#N)c(OC)c4)c(=O)n32)ccc1C 408984096 DZXYOJCPURERMM-PKYOQBLNSA-N 580.666 4.102 30 40 KIEB Oc1c(I)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1I 409034615 HSMNGOJIADYDSL-DYUKFFQPSA-N 555.957 4.315 30 40 KIEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1Br 409091453 UNLACJXEOGFOME-OGRZUZBBSA-N 596.547 4.440 30 40 KIEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc([N+](=O)[O-])cc(I)c2O)C1=O 409169188 VIXRJCDLBVZUAZ-GIDUJCDVSA-N 507.265 4.013 30 40 KIEB CC(=O)NS(=O)(=O)c1ccc(-c2ccc(C=Nn3c(C(C)(C)C)nc4ccc(Br)cc4c3=O)o2)cc1 409287747 YTCSNZXBEMZFSC-UHFFFAOYSA-N 571.453 4.424 30 40 KIEB CCOC(=O)COc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Br 409293396 YDRXINJWKVMEEM-UHFFFAOYSA-N 523.181 4.054 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O[C@H](C)C(=O)O 409310393 AAVJQYJADAGSCM-CHWSQXEVSA-N 517.336 4.315 30 40 KIEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccc(F)cc2)c(I)c1 409408238 XARZSCNXNOIKIR-SNHGZMDHSA-N 516.310 4.150 30 40 KIEB C[C@H]1OC[C@H]2O[C@@H](C)O[C@@H]([C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)OS(C)(=O)=O)[C@@H]2O1 5125079 LCCQDORVJBEOFC-VOCIWFSCSA-N 554.661 4.231 30 40 KIEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(OC)c(OC)c4)[C@@H]3c3ccccn3)c2c1 35164028 MPGRLIKAUKILAS-SANMLTNESA-N 513.550 4.410 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C 53307891 TYSYRLIXACYLPV-IBGZPJMESA-N 523.523 4.246 30 40 KIEB COc1cc(/C=N/N2C(=O)c3ccc4c5c(ccc(c35)C2=O)CC4)cc(I)c1OC 59474906 OPEBOGJJJKONRB-OPEKNORGSA-N 512.303 4.190 30 40 KIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cc(Br)c(O)c(OC)c1 97967187 UGNFZDYEZCLHJT-CMJOXMDJSA-N 559.457 4.407 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC 97970912 ZPAYVTUQEOJNOT-KCWXNJEJSA-N 562.663 4.274 30 40 KIEB CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 101299828 DHBNXRYDIGNJQF-LTBLMGLVSA-N 598.791 4.272 30 40 KIEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccc(N(C)C)cc3)cc2)c1 102893029 JHKXKKPCGCMLGW-VEZPTTSMSA-N 555.675 4.394 30 40 KIEB CCOc1ccccc1/N=C1\S[C@H](CC(=O)Nc2ccc(OC)c(OC)c2)C(=O)N1C[C@H]1CCCO1 111680823 DDVJSNJPHNTAAP-KERPMIIGSA-N 513.616 4.242 30 40 KIEB C=CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O 408800786 PJNSCKNBTYLYQS-LFIBNONCSA-N 506.150 4.443 30 40 KIEB C#CCOc1ccc(Br)cc1[C@@H]([C@@H]1C(=O)CC(C)(C)C[C@@H]1O)[C@H]1C(=O)CC(C)(C)C[C@@H]1O 408831293 ZHULQBLRGUMCAN-LZTJMKBJSA-N 505.449 4.277 30 40 KIEB C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccccc3F)c(OCC)c2)C(=O)NC1=S 408900930 AECSJOJPIMUZCP-MHWRWJLKSA-N 519.392 4.379 30 40 KIEB C=CCN1C(=O)/C(=C/c2c(Br)c(C)n(-c3ccc(Br)cc3)c2C)C(=O)NC1=S 408902987 TXCZFTHUOLIMBA-MHWRWJLKSA-N 523.250 4.432 30 40 KIEB C=CCOc1c(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc(Br)cc1OC 408939876 ISSWGFJHZDBJHS-BZNKKWMXSA-N 629.529 4.151 30 40 KIEB O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 409143028 TVWMXETYSAZNRE-ZBIAWIMLSA-N 510.344 4.467 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1OCC 409144485 KCADMFBLARYFOZ-KQWNVCNZSA-N 600.491 4.371 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(Br)o4)c(=O)n32)cc1OCC 2121246 IRWDBZHAKYISCB-CBIIRDDDSA-N 573.465 4.117 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccccc3)C2)[C@@H]1c1cnc2ccccc2n1 8440401 OJOJGAAXHLLCTB-JSRBVGTNSA-N 511.578 4.344 30 40 KIEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1C 9379772 HJSQDWOKFPYGNF-DEOSSOPVSA-N 513.587 4.424 30 40 KIEB Cc1cc(C)nc(N/C(=N/S(=O)(=O)c2ccc(Cl)cc2)NCCc2c[nH]c3ccc(F)cc23)n1 18063645 OMORWONSFLSPOL-UHFFFAOYSA-N 500.987 4.356 30 40 KIEB C=CCn1c(=O)/c(=C2/Sc3ccc(OC)cc3N2C)s/c1=C1/C(=O)N(c2c(Cl)cc(Cl)cc2Cl)N=C1NC(C)=O 97964005 HTFBHBKDBSZJLY-MHVONFLCSA-N 636.970 4.020 30 40 KIEB CC(C)CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)c1 97967442 LBTKCCFKQZWWJR-NDEPHWFRSA-N 550.652 4.183 30 40 KIEB CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/[C@H]3CSc4[nH]c(=O)sc4[C@@H]3c3ccc(OC)cc3)NC2=O)cc1 100912684 YPDKXOWRLACQJR-RPCFSMJISA-N 625.754 4.078 30 40 KIEB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1C 226053363 XNUJEQYBPXOIRD-UHFFFAOYSA-N 503.624 4.431 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)cc(I)c1OC(C)C 408944574 GUEYJSWSMIKIOW-PJTJEKGNSA-N 778.382 4.204 30 40 KIEB CCOc1cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccc([N+](=O)[O-])cc1 408958856 XDHSJUBSLJAOHT-ROHOFUQQSA-N 663.684 4.093 30 40 KIEB COc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)c(OCC(=O)O)c(I)c3)S2)cc1 408967636 WGXNTRXSPRMOQZ-OVCLIPMQSA-N 589.205 4.417 30 40 KIEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1 409092896 WOZBFJGJLKGDGZ-QWYUUOJISA-N 537.641 4.447 30 40 KIEB COC(=O)C1=C2SC(c3ccccc3)=N[C@@H]2[C@@H](C[C@@H]2CC(=O)c3c(OC)ccc(Cl)c3C2)[C@H](C(=O)OC)C1=O 5028777 SMWBYORQCCQPLB-NGHRGXJUSA-N 568.047 4.461 30 40 KIEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OCC)cc2)c1C 9282234 RAMAYHSXXDWNTD-XMMPIXPASA-N 503.555 4.380 30 40 KIEB C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc1)S(C)(=O)=O 14155094 KUFLJXJBLUIBHU-UHFFFAOYSA-N 520.032 4.345 30 40 KIEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2C#N)c1 25389449 SDNDPSGHQRZBHH-UHFFFAOYSA-N 509.971 4.388 30 40 KIEB C/C(=N\NS(=O)(=O)c1ccc(C)cc1)[C@@H](CN(C)C)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 73372311 VMIFWOARIZSLAH-HBFGTVHPSA-N 533.650 4.471 30 40 KIEB COc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)cc(I)c1OS(=O)(=O)c1ccc(C)cc1 97958689 SLTDHJRRYQHODF-FEGPCZTRSA-N 678.530 4.326 30 40 KIEB CCOc1cc(Br)c(N2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OCC 101311271 NZXSNJXPXDGQLR-AUVATAAUSA-N 567.527 4.399 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(OC)c(OCc2cccc([N+](=O)[O-])c2)cc1Br 408946871 IVLGZNBNYRMHRV-QCLQJGKSSA-N 728.553 4.465 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccccc2)c(I)c1 408958688 WKQWFMXXSRUNJB-BVTFRONHSA-N 700.530 4.391 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCC(=O)Nc1ccccc1C 409402910 GTYUYUNVEHZZFU-BSPFGIBGSA-N 552.425 4.315 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NC[C@@H](C)O)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547138983 IYFJALWMLLREOA-BCIOOLFHSA-N 590.094 4.485 30 40 KIEB biogenic COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)c1 3251547 XUCVPJQZFUMHNZ-UHFFFAOYSA-N 548.404 4.494 30 40 KIEB Cc1cc(C)c2c(c1)/C(=N/NC(=S)Nc1cc(S(=O)(=O)N3CCOCC3)ccc1Cl)CCC2 15913324 GKEAWQRPVUTZMX-YYADALCUSA-N 507.081 4.005 30 40 KIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C(=O)OC)cc2)cc1Cl 96101638 AQOYWBKELGJQBB-HSZRJFAPSA-N 523.973 4.390 30 40 KIEB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 97945213 BYMTUSSTJACIAH-UHFFFAOYSA-N 501.352 4.351 30 40 KIEB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N=C(c3ccc(N(C)C)cc3)c3ccc(N(C)C)cc3)c2)C[C@@H](C)O1 97984903 IWRXORYKFRPGBO-SZPZYZBQSA-N 548.709 4.294 30 40 KIEB C=CCOc1ccc(C(=O)[C@@H]2[C@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@]23C(=O)Nc2ccccc23)cc1 102773688 DWDPYYVDAOVSMO-OREYSHIXSA-N 505.574 4.266 30 40 KIEB C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C/C(=N/OCC(=O)NCC(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]34C)[C@@H]1CC[C@H]2O 118918533 YDSNQFWQNLJZJS-GPCBKCNSSA-N 606.764 4.172 30 40 KIEB N#Cc1c(N)nc(SCC(=O)OC2CCN(C(=O)Nc3ccccc3)CC2)c(C#N)c1-c1cccs1 215747294 QOGBYKCASFYSDI-UHFFFAOYSA-N 518.624 4.467 30 40 KIEB CN1C[C@H](c2cc(Br)ccc2OCc2ccccc2C#N)[C@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 408566109 MUGDEWJMYDYACP-UGIARPQZSA-N 533.382 4.422 30 40 KIEB COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(Cl)c(OCC#N)c(OC)c4)c(=O)n32)c1 408773716 SYVNDTNLPBJTFH-BIWBSIMWSA-N 601.084 4.447 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc3c(c2)OCO3)c(I)c1 408943247 FKHWORFZXSMOBO-NUVDSLEBSA-N 744.539 4.119 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1 408956570 RMSIYADELDFGPL-RMTYXQARSA-N 728.553 4.465 30 40 KIEB C=CCOc1c(I)cc(Br)cc1/C=N\N[C@H](O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC 408956926 RWRBLVCPQZQRRC-PAMIDSDESA-N 729.366 4.139 30 40 KIEB C=CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1OC 409243846 VEKIXWUWRVVVAP-YBFXNURJSA-N 514.376 4.116 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O[C@H](C)C(=O)O)c(OC)c1 409299509 QQVFVKUCZYPLMD-LLVKDONJSA-N 553.207 4.227 30 40 KIEB Cc1c(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2C(F)(F)F)c(=O)n2c([nH]c3ccccc32)c1C#N 1505840543 PEYOMALTSHSOCR-YBEGLDIGSA-N 505.412 4.008 30 40 KIEB CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Br)cc(Br)c1OC 639215 GMUVAXVUACJLJN-CQSZACIVSA-N 501.171 4.075 30 40 KIEB COc1ccccc1[C@H]1C(C(=O)c2ccc(OCC(C)C)cc2)=C(O)C(=O)N1CCCN1CCOCC1 9157952 WSHQCLVCAKPPBS-SANMLTNESA-N 508.615 4.031 30 40 KIEB O=[N+]([O-])c1cc(S(=O)(=O)/N=C(/Nc2ccccc2N2CCOCC2)c2ccccc2)ccc1Cl 12591176 RWGRPDGCJLFVEO-UHFFFAOYSA-N 500.964 4.332 30 40 KIEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl 32506246 CQAFHSFEPSHBLS-OOCKBWDGSA-N 506.930 4.342 30 40 KIEB CCOC(=O)[C@@](NC(=O)Nc1ccc([C@@](O)(C(=O)OCC)C(F)(F)F)cc1)(Oc1ccc(F)cc1)C(F)(F)F 103539922 YHXSURLGOBSUON-NHCUHLMSSA-N 570.414 4.161 30 40 KIEB Cc1ccc(S(=O)(=O)N/N=C2/C(=O)N(c3ccc(Cl)cc3C)C(=O)C(=O)[C@@H]2c2nc3ccccc3s2)cc1 104274737 XDFCXYKCEJLCGO-ZKNOMKLHSA-N 567.048 4.127 30 40 KIEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(OCC)c2)C(=O)NC1=S 408902428 NLYJLZRVVPEUAS-LICLKQGHSA-N 501.948 4.039 30 40 KIEB CCOc1cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccccc1 408946913 IXMIPSBADSXDHM-PNANSFQHSA-N 618.687 4.185 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)ccc1O 409001307 OZAALBAVUCIZDV-NLTKXKDSSA-N 552.652 4.378 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OCc3ccccc3C#N)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409040851 ILKRFFPNAWEWJG-MQCBVOCZSA-N 697.766 4.208 30 40 KIEB CCOC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC 409298094 NFQPSWKWLPOGET-GFCCVEGCSA-N 522.783 4.342 30 40 KIEB CCOC(=O)[C@@H](C)Oc1c(OCC)cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c1Br 409340965 BPRQEDGSMJBQSV-GFCCVEGCSA-N 583.233 4.238 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Br)c(C)c1 409342432 GCMSJZYJKNTCKX-UHFFFAOYSA-N 530.448 4.204 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCn2ccnc2)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C 1547203745 SBJORMGERFTVCQ-YSZKKOMBSA-N 624.046 4.008 30 40 KIEB biogenic C=C(CC[C@H](O)[C@]1(C)CC[C@H](C(C)(C)O[C@@H]2O[C@H](COC)[C@H](O)[C@H](O)[C@@H]2NC(C)=O)O1)[C@@H]1CC[C@@H]2[C@]3(C)CC[C@H](C(C)(C)O)O[C@@H]3CC[C@]12C 1772591054 CHGRKVAQCNAAPU-XKPDKSRLSA-N 709.962 4.166 30 40 KIEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(O)c1 2074451 HOCNGJDDWKPUQT-CCLHPLFOSA-N 507.583 4.351 30 40 KIEB Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cc(Br)ccc1O 2253802 OEARTUAVZGYGNT-IPPBACCNSA-N 515.371 4.447 30 40 KIEB COc1ccc2[nH]cc(CCN/C(=N\C(=O)c3ccc(OC)c(OC)c3)Nc3nc(C)cc(C)n3)c2c1 14671785 GKYWVYCTJSDOGF-UHFFFAOYSA-N 502.575 4.041 30 40 KIEB Cc1c(/N=N\c2ccc(Cl)cc2)c(-c2ccccc2)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(=S)c1C#N 104308886 QHTZOUDAGYKECO-CTYDCVQTSA-N 527.002 4.106 30 40 KIEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1OCC 408804245 DSHATSQYWBQWJQ-LDADJPATSA-N 543.370 4.256 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)ccc1O 408825386 BGGFYGFXJZUNPF-OCEWKHMESA-N 518.635 4.020 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c(OCC#N)c(Br)c4)c(=O)n32)cc1OCC 408936614 PIHNVQZRJHNFLS-TYBHGIAWSA-N 677.371 4.243 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Cl)ccc3OCC#N)c(=O)n2[C@@H]1c1ccccc1 408989618 UJXFFSXDCWTLQJ-UXAZKMGBSA-N 556.043 4.491 30 40 KIEB CCN1C(=O)/C(=C\c2cc(Br)c(OCC(=O)OC)c(OC)c2)S/C1=N\c1ccc(C(=O)O)cc1 409073844 UADATDUDLWSHOM-QGMASGCISA-N 549.399 4.332 30 40 KIEB CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)O 409278391 DTIZIQPOQWUKKX-UHFFFAOYSA-N 558.503 4.471 30 40 KIEB COC(=O)COc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 1531385704 SPVBFYXUZVLYIH-LGJNPRDNSA-N 537.326 4.168 30 40 KIEB CN(C)C1=C(C(=O)c2ccccc2)N(CC(=O)c2ccc(Br)cc2)S(=O)(=O)c2ccccc21 1297793 VILGNRPPSZQHAV-UHFFFAOYSA-N 525.424 4.449 30 40 KIEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 9184892 WFHKXVZZCKCCME-CZNAVJSXSA-N 508.615 4.017 30 40 KIEB O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl 32634916 HCIPAOYIGMVNMW-LKPYKVMKSA-N 504.939 4.039 30 40 KIEB CCOc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OC(=O)c1ccccc1 59514492 VLSWTDVTTMEXDN-TURZUDJPSA-N 501.591 4.136 30 40 KIEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2cccc(O)c2)cc1 102858149 MDMBAKKAGDQQDR-NHFXJNLRSA-N 508.552 4.359 30 40 KIEB O=c1nc(CN2CCO[C@@H](OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2c2ccc(F)cc2)[nH][nH]1 139399260 FYADPUQVZFJTEM-OALUTQOASA-N 520.405 4.391 30 40 KIEB CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(Br)cc1OCC#N 408775720 RSMNIXOAFCVYGE-OQLLNIDSSA-N 504.724 4.070 30 40 KIEB CCOC(=O)C1=C(C)N/C(=C/c2ccc(CN(Cc3ccccc3)S(=O)(=O)c3ccc(C)cc3)o2)C1=O 408874140 ZBUGZZQRBMOSEK-PCLIKHOPSA-N 520.607 4.329 30 40 KIEB C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OC(C)C)=C(C)N=3)c1 409035104 PDXGFXOLSUGHCF-OGRZUZBBSA-N 518.635 4.150 30 40 KIEB CCOC(=O)[C@@H](C)Oc1c(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409285155 WMKJMXKQWSBOMK-LLVKDONJSA-N 582.205 4.351 30 40 KIEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(=O)N1CCOCC1 409292468 UBDKZRYFHPAHCA-UHFFFAOYSA-N 622.314 4.002 30 40 KIEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(=O)OC 409295654 FWQAMUJSEAEWTH-UHFFFAOYSA-N 522.783 4.208 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(=O)OC 409333056 IBPLYGJAQCPBMM-OAHLLOKOSA-N 515.408 4.173 30 40 KIEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1ccccc1F 409358908 MPAVCPDKPIDJDB-UHFFFAOYSA-N 513.279 4.373 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1ccc(OCC(C)C)cc1)C2=O 524729186 HRPRIFZHWNTAJN-UQXKGILASA-N 636.101 4.224 30 40 KIEB biogenic O=C(O)COc1c(Br)cc(Br)cc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2 665783 HVQURVSRQYUCGQ-UHFFFAOYSA-N 525.193 4.376 30 40 KIEB COc1ccc(/C=N/n2cnc3c([nH]c4ccc(Cl)cc43)c2=O)cc1CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 2140036 AHOKFKJIYMRIMA-YCPWYHJZSA-N 555.038 4.203 30 40 KIEB biogenic C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 13678433 MJWDBCAJBBQAMN-KRWDZBQOSA-N 510.443 4.090 30 40 KIEB C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(SC)cc1)C(C(=O)OCC)=C(C)N=2 59418509 PANUAQTXJQDEBW-FOOJEKODSA-N 506.649 4.085 30 40 KIEB C=CCc1cc(/C=C2\C(=O)N(c3ccc(Br)c(C)c3)C(=O)N=C2O)cc(OC)c1OCC(=O)O 97960530 SEQWXTQDZCTRBI-YVLHZVERSA-N 529.343 4.465 30 40 KIEB O=C1C(NS(=O)(=O)c2ccccc2)=C/C(=N/S(=O)(=O)c2ccc3ccccc3c2)c2ccccc21 103630787 JVHCGVBVCBKUIO-PNHLSOANSA-N 502.573 4.077 30 40 KIEB C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1I 409043529 MWBLGYSDWKTCRR-CJIXEESDSA-N 795.446 4.128 30 40 KIEB COC(=O)COc1c(OC)cccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C/c1cc(OC)c(OC)c(OC)c1)C3=O 1081801585 VSMLYUJPYWDAFP-AZHVYHFMSA-N 576.554 4.330 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)O 1531347526 JXZUQNHKWYPRJT-YSURURNPSA-N 537.754 4.409 30 40 KIEB CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(O)O 2061000629 BFCNODOAQBPTCH-ISQOTTALSA-N 989.957 4.265 30 40 KIEB O=C1/C(=N/Nc2ccc(S(=O)(=O)O)cc2)C(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1 8397537 RSNPDGKQLORZMJ-HPNDGRJYSA-N 503.565 4.276 30 40 KIEB CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1cc(C(=O)OC)cc(C(=O)OC)c1 13286484 YPYDYULMFSVSAS-SFFDJHAESA-N 513.597 4.262 30 40 KIEB C=CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)c3c(F)cccc3F)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 67902176 QIDPBKLVKNTSHV-VEGUFWICSA-N 533.641 4.124 30 40 KIEB biogenic,in-vitro COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc(Br)c1O 97953915 JMESYVNMCQAWQL-PEBXRYMYSA-N 545.430 4.017 30 40 KIEB CCC(=O)/C(=N\Nc1ccc([N+](=O)[O-])cc1)[P@@](=O)(/N=c1/sn(-c2ccc([N+](=O)[O-])cc2)nc1C(=O)CC)OC 104816624 OBZAISGWJQPYKK-SKFQHAOQSA-N 575.500 4.488 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1 409337296 XQUCNTYZHFWHCR-OAHLLOKOSA-N 651.312 4.463 30 40 KIEB COc1cc(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCC(=O)Nc1ccc(Cl)cc1 409408014 WLVCEBQTUFHSEF-GKHNXXNSSA-N 514.365 4.161 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)[C@H]1c1ccc(OC)c(OC)c1 524729866 MGJQVIYVFYUAIY-KZZUUTKTSA-N 584.021 4.385 30 40 KIEB biogenic COc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(OCC(=O)NCCc4ccccc4)c(OC)c3)S2)cc1 15932081 KBLZSBBSRRILHR-UQQQWYQISA-N 517.607 4.333 30 40 KIEB N#Cc1c(N)nc(S[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)c(C#N)c1-c1ccccc1 19889643 YBJQSXGMPUHYJZ-GOSISDBHSA-N 504.369 4.261 30 40 KIEB CC(C)CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)c1 20291908 MNNMRBZZUVYPHX-SANMLTNESA-N 508.615 4.413 30 40 KIEB O=C(O)c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N/c3ccccc3F)S2)cc1 100129948 COMQCYNDWGYJAQ-RPHWMWBOSA-N 521.526 4.413 30 40 KIEB CCN(CC)S(=O)(=O)c1cccc(C(=O)/N=C2\N=C3C=CC(Br)=CN3Cc3ccccc32)c1 102947616 ZBWYIBGEUONKPA-VYIQYICTSA-N 527.444 4.324 30 40 KIEB COc1cc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])cc(Br)c1O 102983533 TYYWDLYJFQMMIO-WSDLNYQXSA-N 521.349 4.318 30 40 KIEB CC(=O)O[C@@H]1[C@@H]2[C@H](OC(=O)Cc3ccccc3)[C@H](C)C[C@]2(OC(C)=O)C(=O)C(C)=C[C@@H]2[C@@H](CC[C@@]13CO3)C2(C)C 254025704 SDGDWRYYHQOQOJ-VBLCSTOUSA-N 552.664 4.381 30 40 KIEB biogenic CCCCCCCCCCCC(=O)O[C@]12C[C@@H](C)[C@@]34C=C(C)[C@H](O)[C@@]3(O)[C@H](O)C(CO)=C[C@@H](C4=O)[C@H]1C2(C)C 299817477 FEZDDYPHEHMXLF-BAOIYXMYSA-N 546.745 4.402 30 40 KIEB biogenic,in-vitro C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3cccc(F)c3)c(OCC)c2)C(=O)NC1=S 408902618 OWADFHDOXUEEQB-LICLKQGHSA-N 566.392 4.221 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Cl)cc(Cl)c1OC(C)C 408944050 GEDAJWSOSICGNQ-FFMSWPIDSA-N 595.480 4.301 30 40 KIEB CCOC(=O)c1ccc(COc2ccc(/C=N\N[C@H](O)COc3ccc([C@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)cc2OCC)cc1 408947408 JEADMTNQOVNZKR-JKXJCMIHSA-N 690.750 4.362 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCc2cccc([N+](=O)[O-])c2)c(OC)c1 408959341 ZIYMXFANDJSRCA-JEUQEEEISA-N 684.102 4.356 30 40 KIEB N#Cc1ccccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)o1 409202517 UCJFLTGZYHXATJ-BUVRLJJBSA-N 514.563 4.330 30 40 KIEB COC(=O)[C@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409277402 AUEDHVRFWASQFP-HNNXBMFYSA-N 529.435 4.345 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(=O)OCC 409311100 DJOLFMGWISIUQF-UHFFFAOYSA-N 515.408 4.002 30 40 KIEB C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 409353354 JLJMQAVHZDHXIB-UHFFFAOYSA-N 528.034 4.344 30 40 KIEB C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OCC)c1OCC(=O)Nc1cccc(F)c1 409365761 OJELTSBMYOBSKH-UHFFFAOYSA-N 516.529 4.268 30 40 KIEB C[C@@H](Oc1cc(N(C)C)ccc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O)C(=O)O 1531161777 BSUYFTYVPDAEFZ-CWYRIDLXSA-N 515.408 4.257 30 40 KIEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 1807116 PNSHVSJRSAQBLT-KDSDTBODSA-N 530.646 4.187 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 10001794 SQQBJFLKPNRXSB-UHFFFAOYSA-N 516.023 4.104 30 40 KIEB Cn1ccnc1Sc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-] 103767067 DJEDVDNKYZESLG-PCLIKHOPSA-N 559.630 4.398 30 40 KIEB CC(=O)O[C@@H]1[C@@H]2[C@H](OC(=O)Cc3ccccc3)[C@H](C)C[C@]2(OC(C)=O)C(=O)C(C)=C[C@@H]2[C@H](CC[C@]13CO3)C2(C)C 256457440 SDGDWRYYHQOQOJ-IQWNOTMTSA-N 552.664 4.381 30 40 KIEB biogenic COC(=O)COc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1I 409403591 MVDYYVSGADCDDY-UHFFFAOYSA-N 539.329 4.102 30 40 KIEB CCOC(=O)[C@H](C)Oc1c(OC)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 1531384665 KWIRNJUROVFOPH-SSGLAOATSA-N 516.510 4.193 30 40 KIEB Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(OC(=O)c3ccc(Br)cc3)cc1)C1=C(N2)c2ccccc2C1=O 1094500 NYAITKABZWQGIO-NRFANRHFSA-N 570.399 4.231 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(OC)cc2OC)nc1C 102517895 BYJQCSTXCUSRFM-JBCNATCCSA-N 538.578 4.199 30 40 KIEB COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)cc1OC 102554694 FCCYABGVBOGREO-CZNAVJSXSA-N 501.535 4.139 30 40 KIEB C#CCOc1c(OC)cc(Br)cc1C([C@@H]1C(=O)CC(C)(C)C[C@@H]1O)[C@@H]1C(=O)CC(C)(C)C[C@@H]1O 408811223 MLOCFBCQYNHOPH-NZUPQLOKSA-N 535.475 4.286 30 40 KIEB C#CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1I 408852070 HSLRFLLJSHMKEV-FMIVXFBMSA-N 557.196 4.441 30 40 KIEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC 408928279 ZBJAZPLAXUIKCT-ZGOFBEGVSA-N 611.116 4.270 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2ccc(I)cc2)o1 408942515 DTIDRGSXSNZOAE-IRFUYVAMSA-N 660.465 4.072 30 40 KIEB NC(=O)COc1c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 409283899 JXHZADLBPOLVOC-UHFFFAOYSA-N 590.312 4.499 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)N2CCOCC2)cc1Br 409314628 GFPLNVSKOGUFBM-UHFFFAOYSA-N 636.341 4.393 30 40 KIEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCC)c2)nnc1[C@H](C)NC(=O)c1ccccc1C 409353601 NZWAWHMPOKWOGP-SFHVURJKSA-N 507.616 4.171 30 40 KIEB CCOC(=O)COc1c(OC)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531136159 VUAKBJSFXGTDNI-ZRGSRPPYSA-N 561.389 4.197 30 40 KIEB COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)c(OC)cc1Br 9559950 OYAJRUUCGDHOTA-HOCLYGCPSA-N 516.388 4.488 30 40 KIEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1OC 20085982 RUQLXGKTFSDLHI-RCDICMHDSA-N 507.543 4.117 30 40 KIEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@@H](C)NC(=O)c1ccccc1F 33736621 JWFKUHDEEGXJHF-CQSZACIVSA-N 512.636 4.471 30 40 KIEB COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Oc3ccccc3)cc2)cc1OC 101305099 HKHWSWAUEVQPJV-AVRDLCAKSA-N 538.647 4.340 30 40 KIEB CN1C[C@H](c2cc(Br)ccc2OCc2ccccc2C#N)[C@@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 408566106 MUGDEWJMYDYACP-OLLUBJOZSA-N 533.382 4.422 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12 408944598 GVWLWZGYAXHIJH-DDPKRUANSA-N 642.669 4.118 30 40 KIEB C=CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC 409030784 HWKACCVABBWZBP-SFKHYTNKSA-N 671.168 4.366 30 40 KIEB CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccccc3OCC#N)c2=O)=N1 409031645 JVTGZOWDHXGHIL-XSZPGNIMSA-N 552.052 4.143 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(Br)c3OCC#N)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409042092 BILVYBBLAZTTGL-VZFFITARSA-N 749.434 4.176 30 40 KIEB COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCc1ccccc1C#N 409129786 UXNJQFQKPDFURT-CAOOACKPSA-N 503.330 4.029 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)O)c(OC)c1 409278769 GSEXTIMPOYPTID-UHFFFAOYSA-N 508.756 4.119 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O[C@H](C)C(=O)OC 409306118 YMZROYAIKHJGTN-UONOGXRCSA-N 531.363 4.403 30 40 KIEB C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(Br)cc1C 409356677 HARLTTJDRXLIQO-UHFFFAOYSA-N 518.412 4.335 30 40 KIEB C=C(C)COc1cc([C@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)ccc1OC 604405434 STCWMNKIKAFCLF-KVCQHZKUSA-N 664.111 4.153 30 40 KIEB biogenic CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)C(=O)O)c(OC)c1 1531347390 BUYDXZNZXHTCAA-UVCWBVMTSA-N 502.365 4.415 30 40 KIEB O=C(O)c1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)/C(=N/CCc3ccccc3)S2)cc1 8856053 SYJVPZFXWQSJCT-NFOKUVPFSA-N 501.608 4.499 30 40 KIEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccc(C(C)C)cc1 9359792 VNNLTUMFRJNMQE-VWLOTQADSA-N 526.655 4.209 30 40 KIEB COc1cccc(/C=N/Nc2nc(Nc3cc(Cl)c(C)cc3Br)nc(N3CCOCC3)n2)c1O 97972330 ZASYPXXLVRVXAX-BRJLIKDPSA-N 548.829 4.336 30 40 KIEB C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 118921753 JBTNOWZKLJGRBH-LAAQXVGASA-N 577.722 4.337 30 40 KIEB CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC#N 408777012 TXBMXXDRXYEISA-HDFSHUSISA-N 580.666 4.184 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 408861561 CXIIKVZYJKJESA-KAEGSSFASA-N 595.677 4.266 30 40 KIEB C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OCC)cc1)C(C(=O)Nc1ccccc1)=C(C)N=2 408927414 WQGDQMPZVFCCRJ-CZLAYTOTSA-N 549.652 4.285 30 40 KIEB C=CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC 409030782 HWKACCVABBWZBP-CWJUKMOQSA-N 671.168 4.366 30 40 KIEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OC)c3)C2=O)cc1OC 409169209 OUZGRGUOGSBWLY-VXLYETTFSA-N 640.839 4.427 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)O)c([N+](=O)[O-])c1 409313377 BRODJWVFIQVGET-UHFFFAOYSA-N 523.727 4.019 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1cc3cccc(C)c3nc1O)C2=O 524732082 WHDBTKLLFSFXFL-BOWJYTNOSA-N 548.979 4.400 30 40 KIEB biogenic CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCC1 675082774 HNDXPZPJZGTJLJ-SVVLLPIVSA-N 734.032 4.183 30 40 KIEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccc(Br)c2)cc(OC)c1OC 18198190 YILODDKXIDHTNI-FPTDNZKUSA-N 511.376 4.482 30 40 KIEB O=C(C[C@H]1S/C(=N/S(=O)(=O)c2ccc(F)cc2)N(C2CCCCC2)C1=O)Nc1ccc(F)cc1 36629330 MVHUXAIBGLQNMR-NUIVBQGBSA-N 507.584 4.315 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC)c(OC)c2)cc1Cl 102525682 KRLITWRVOKCASJ-AYWGPLOBSA-N 511.962 4.074 30 40 KIEB C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 118921742 LVCHBVZMKQKTID-OJKCORESSA-N 593.721 4.043 30 40 KIEB C#CCOc1c(I)cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)cc1OC 408635199 XZWCIVCQMQIZMU-BOPFTXTBSA-N 506.321 4.406 30 40 KIEB Cc1nnc(S)n(/N=C/c2cc(Br)cc(Br)c2OCc2ccccc2)c1=O 408812507 NGDIJNIAUBPKCD-ZVBGSRNCSA-N 510.211 4.222 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCc2ccc3c(c2)OCO3)c(OC)c1 408940572 CCOYPLOJPIRWQJ-MXBTXPJNSA-N 727.565 4.286 30 40 KIEB CCOc1cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccccc1 408946909 IXMIPSBADSXDHM-IPFNUNDYSA-N 618.687 4.185 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cn(CC#N)c5ccccc45)c(=O)n32)cc1 409050304 UENULIQOUNSVGV-QPJBPQEWSA-N 540.645 4.064 30 40 KIEB CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)C1=O 409148444 PTYFJXOKMJFUNC-JLPGSUDCSA-N 547.633 4.052 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(N)=O)c(I)c1 1531318764 ZAGBYWDCJJJZHS-LUKCILAXSA-N 583.224 4.023 30 40 KIEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OC(C)C 2806125 AGKOZJWDZZNKRL-HNKPZJSLSA-N 501.645 4.383 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC 20265153 SWXCYKLGZHVGKQ-XMMPIXPASA-N 515.006 4.048 30 40 KIEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccc(C(=O)O)cc1 70697794 AYYDQAXFDKMKKS-UUCADZNJSA-N 579.690 4.157 30 40 KIEB biogenic C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)sc2cc(C(=O)OCC)ccc21 100874136 FHCNJOFINOQENT-ALEOZIJXSA-N 541.695 4.473 30 40 KIEB COc1ccccc1/C=c1/s/c(=C(\C#N)C(=O)Nc2cc(Cl)ccc2Cl)n(-c2ccccc2)c1=O 101220793 ZICGBHQDYOCADI-VPQTYZBESA-N 522.413 4.356 30 40 KIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 102864437 BYXFXSNMRSQQTQ-NXLSWJSLSA-N 538.597 4.231 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409030823 FJNSOZABCTWQPH-PGNBASISSA-N 667.740 4.199 30 40 KIEB C=CCOc1c(Br)cc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccccc2)C1=O 409048782 UBLSHQDHRZKWET-XNTDXEJSSA-N 506.150 4.443 30 40 KIEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(I)cc3)c(=O)n2[C@@H]1c1ccc(OC(=O)c2ccco2)cc1 97946116 ZBSBFOGHEDROLD-QKSFETHESA-N 652.466 4.381 30 40 KIEB C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)sc2cc(C(=O)OCC)ccc21 100874138 FHCNJOFINOQENT-HJFOQEEGSA-N 541.695 4.473 30 40 KIEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCOC)cc1OCC 102649654 DZDNTOOPHGAGRR-XCSSDTEYSA-N 507.583 4.432 30 40 KIEB COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCN(C)C)cc1 102696170 HYAAEKHBIQXJIB-ONQGDUAMSA-N 528.605 4.344 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 102714346 JEUVQSBBSBKUHP-MOBKVPTQSA-N 505.398 4.146 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1 408957929 USQRBAVVLXGOHN-FJPUGJPESA-N 658.462 4.138 30 40 KIEB C=CCOc1c(Br)cc(/C=N\N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1Br 408959411 ZOARSMQXMKYWCN-UALNODDKSA-N 682.366 4.297 30 40 KIEB COC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409307109 RDNCBIALZAUHBX-ZDUSSCGKSA-N 547.362 4.022 30 40 KIEB COC(=O)[C@@H](C)Oc1c(OC)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531216046 YNJKLAQFWQTMMH-HXGLEVQOSA-N 561.389 4.196 30 40 KIEB COc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(CCc3ccccn3)C2=O)c([N+](=O)[O-])c1 16035339 YTPCJFWOFVWODJ-YMVPSHTBSA-N 505.556 4.201 30 40 KIEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)c(Br)c1 97939981 IDYNZMLPKFQGDY-YIILKADPSA-N 552.487 4.367 30 40 KIEB CC(C)(C)OC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1N=NC2=CC=CC(=O)[C@@H]21 100129337 GVIHTTUDGOKSAO-ILBGXUMGSA-N 516.554 4.241 30 40 KIEB C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)sc2c3ccccc3ccc21 100910161 AGTNNCRDQPEOOC-ALEOZIJXSA-N 519.648 4.028 30 40 KIEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3cccs3)cc2)c1 102718831 GLRKRVQWGDZXIP-CJJGVWJISA-N 518.635 4.389 30 40 KIEB O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccc(Cl)c(Cl)c2)/C1=C(\O)c1ccc2c(c1)OCCO2 102896141 GKBQRDBRXSLDDP-HOGKFDNTSA-N 514.365 4.473 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1Cl 102928045 RMXVDYALBPYCFM-HOGKFDNTSA-N 505.398 4.146 30 40 KIEB Oc1c(I)cc(I)cc1/C=N/c1ccc(N2CCOCC2)cc1 169423009 ZAOUFZHILKLEMJ-RGVLZGJSSA-N 534.135 4.189 30 40 KIEB COc1cc(/C=C2/SC(=Nc3cccc(I)c3)NC2=O)cc(Br)c1OCC(=O)O 408749090 LFOXSLVWINVWPR-VIZOYTHASA-N 589.205 4.417 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1 408956357 RHGGKEJHIBGMHE-JEUQEEEISA-N 684.102 4.356 30 40 KIEB CCNC(=S)N/N=C/c1cc(Br)c(OCCOCCOc2ccccc2C)c(OCC)c1 408970405 HLMGMTDIIIZSRC-WGOQTCKBSA-N 524.481 4.449 30 40 KIEB C#CCOc1c(I)cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1OCC 409253280 TUXYDXSZXRPCGI-XDHOZWIPSA-N 516.335 4.103 30 40 KIEB CCOC(=O)COc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cccc1OC 409283758 SYVGQOLRLHPGSA-UHFFFAOYSA-N 502.365 4.115 30 40 KIEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(=O)OC 409300584 ZZFHEDPAGMWPCB-UHFFFAOYSA-N 614.234 4.159 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409361582 UBBJUNRGMQWSSZ-JOCHJYFZSA-N 507.616 4.109 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)[C@H]1c1ccccc1 524730907 BKXVYKVWIWILGO-NAVAVGRRSA-N 523.969 4.368 30 40 KIEB biogenic COc1c(I)cc(I)cc1/C=N/Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCOCC2)n1 8427495 PRAQACWOPXIZFV-WYMPLXKRSA-N 702.251 4.024 30 40 KIEB O=[N+]([O-])c1ccc(Oc2ccccc2/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c([N+](=O)[O-])c1 59514604 WGAUWKHKHAAGIS-PCLIKHOPSA-N 519.522 4.127 30 40 KIEB CCC[C@@H](NC(=O)[C@@H](C)NC(=O)CCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O 70698640 MOQBXSZFXHLQET-WMOUAWBPSA-N 558.716 4.085 30 40 KIEB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl 101299433 YLLJLCPFKOEIGM-LDSPSNANSA-N 550.102 4.077 30 40 KIEB Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(O)cc2)cc1 102505056 JEKLXHSWCWTAMO-TXTDGAROSA-N 528.605 4.034 30 40 KIEB CC(=O)O[C@H]1C[C@@H](O)C(C)(C)[C@H]2C[C@H](OC(C)=O)[C@]3(C)[C@H](CC[C@]4(C)[C@@H](c5ccoc5)C(=O)[C@@H]5O[C@]534)[C@@]12C 118917140 LZMUZSFHEIXIJR-YYHGGIRXSA-N 528.642 4.187 30 40 KIEB biogenic,in-vitro COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 253562254 DBLWBCVBSZTWIW-GJHJDQPQSA-N 552.381 4.332 30 40 KIEB C#CCOc1c(I)cc(I)cc1/C=c1\sc2n(c1=O)[C@H](c1cccs1)C(C(=O)OCC)=C(C)N=2 408767983 HMCOVCVGCVEYFJ-ZMUHTPIZSA-N 716.360 4.081 30 40 KIEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1OCC 408818226 XFMDZLVGXFRXCF-GZTJUZNOSA-N 532.334 4.230 30 40 KIEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)cc1OCC 408826584 HJSWZFXSWSHEOI-FQWPPLDYSA-N 591.007 4.405 30 40 KIEB C=CCOc1c(Br)cc(/C=N\N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1Br 408959409 ZOARSMQXMKYWCN-PAMIDSDESA-N 682.366 4.297 30 40 KIEB CCOc1cc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1O[C@@H](C)c1ccccc1 408963969 KMBWQWDXACLPGZ-HKJRUITKSA-N 532.645 4.135 30 40 KIEB C=CCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2 409039557 RIHGDVVQFQBHQM-QFVBLGFASA-N 539.451 4.126 30 40 KIEB C=CCOc1c(I)cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1I 409097886 OHJXGAILPZUOAR-WOJGMQOQSA-N 643.219 4.300 30 40 KIEB CCOC(=O)COc1c(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OCC 409291425 XLQNIJFEACYZLH-UHFFFAOYSA-N 567.234 4.453 30 40 KIEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3cc(I)cc(I)c3O)C2=O)s1 409336956 RLUWEWHNVZAKQF-UQQIISASSA-N 583.214 4.433 30 40 KIEB COc1cc(/C=N/NC(N)=S)cc(I)c1OCc1ccc(Cl)cc1Cl 409384069 ZEBGWGFWPFOWNH-QPSGOUHRSA-N 510.184 4.353 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(OC)c1OCC(=O)N1CCOCC1 1531304709 VJDVXAVWKVXFCE-ZJIVOUCISA-N 591.890 4.454 30 40 KIEB C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N(C)C)cc2)SC1=S 27017947 OUTKPMKRBLPRMI-QNGOZBTKSA-N 510.666 4.177 30 40 KIEB CO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1 150387302 XCEGUTWMPWMSTK-PRTBYXSSSA-N 810.943 4.319 30 40 KIEB CCOC(=O)COc1ccc(Br)cc1/C=C1\S/C(=N/c2ccc(C(=O)O)cc2)N(C)C1=O 408791077 SUBKRFZXPWNEIT-UXVYDAHRSA-N 519.373 4.323 30 40 KIEB CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 408900887 YPKQTKRJDNYGFS-BUVRLJJBSA-N 509.005 4.127 30 40 KIEB CCOc1cc(/C=C2\NC(=S)N(CC)C2=O)cc(I)c1OCc1ccccc1C#N 409004339 ALUHIXLZROZPIH-ZDLGFXPLSA-N 533.391 4.218 30 40 KIEB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cccc(OC)c3OCc3ccc(C#N)cc3)c2=O)=N1 409031651 JVXRTGHLTQDGGN-XQNWCSQWSA-N 565.651 4.258 30 40 KIEB CCOc1cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Br)c1OCc1ccccc1C#N 409074610 UESNCCHBAIMDPY-UHFFFAOYSA-N 686.610 4.423 30 40 KIEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)N(CC)CC)=C(C)N=3)cc([N+](=O)[O-])cc1OC 409099625 RMCNVOQIKDBJKI-LWUPDDLQSA-N 597.093 4.239 30 40 KIEB C#CCOCCOCCOCCOCCOCCNC(=O)c1ccc2ccc3cccc4ccc1c2c34 575408837 XGANKSIJSRXKLW-UHFFFAOYSA-N 503.595 4.030 30 40 KIEB COC(=O)C[C@@H](c1ccc(-c2ccc(C(C)=O)cc2)o1)c1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O 604404173 DOWUVKBZIHEVCE-QAEYNFOBSA-N 517.534 4.299 30 40 KIEB biogenic COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(F)cc2)nc1C 1105738 QFMLCKBGRGCVGO-MPBGBICISA-N 508.527 4.484 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(OC)c(OC)cc1OC 2072887 YWUJJPJXZVCFJY-XGCWNURASA-N 523.582 4.264 30 40 KIEB O=S(=O)(/N=C(/Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1)c1ccc(F)cc1F 6250968 PKMOIPZLOYQCEJ-UHFFFAOYSA-N 519.595 4.387 30 40 KIEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(Br)c1)c1ccc2c(c1)OCCO2 8996907 PQCDMPXUDVAANN-QFIPXVFZSA-N 507.340 4.394 30 40 KIEB C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C2=C(N=3)c3ccccc3CC2)cc1 58834341 VISLPIDVWNBKBH-ACJNQYEBSA-N 504.611 4.339 30 40 KIEB Cc1ccc(S(=O)(=O)/N=C(/CNCc2ccccc2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@@H]2C(C)C)cc1 97965434 FPBMOKLQJNSIJW-LQSGJKBQSA-N 568.765 4.169 30 40 KIEB C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)c1 100189695 KTSGFVFJUJUNCM-DBXPASCUSA-N 548.661 4.161 30 40 KIEB O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc(Cl)cc1 101072277 KFGFEOVDFBLXCW-MRJHHRETSA-N 519.823 4.247 30 40 KIEB CCCCCCCCCCCC(=O)O[C@]12C[C@H](C)[C@@]34C=C(C)[C@H](O)[C@@]3(O)[C@H](O)C(CO)=C[C@@H](C4=O)[C@H]1C2(C)C 299817479 FEZDDYPHEHMXLF-LSDDSYATSA-N 546.745 4.402 30 40 KIEB biogenic,in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3OCC#N)c(=O)n2[C@@H]1c1ccc(C)cc1 408821867 KZFCMISXGNLAII-ZRELAVNMSA-N 725.346 4.218 30 40 KIEB N#CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1Br 408853319 NKNCWMKQPYKKRI-DHZHZOJOSA-N 511.184 4.490 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Br)cc(I)c4O)c(=O)n32)cc1 408854728 AOUQRZWQXWEYCS-ZRELAVNMSA-N 681.346 4.436 30 40 KIEB C=CCOc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OCC 409022048 IICVEMZUKYOEDI-XDHOZWIPSA-N 514.376 4.252 30 40 KIEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc1Br 409137973 XOZUEGAKZORAAA-LDADJPATSA-N 529.387 4.473 30 40 KIEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(=O)N2CCOCC2)c2ccccc12 409291675 BJSYEZATFMWZNQ-UHFFFAOYSA-N 550.457 4.152 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1 409313231 OZKLRXYCCUUKMJ-OAHLLOKOSA-N 606.861 4.354 30 40 KIEB O=C(COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1I)Nc1ccc(Cl)cc1 409340991 CYPDBUHPBCUDII-UHFFFAOYSA-N 574.762 4.260 30 40 KIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Br)c1OCC 409352835 XAMDWDLPAVTMGI-UHFFFAOYSA-N 511.170 4.307 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)[C@@H]1c1cc2cccc3c2n(c1=O)CC3 524731030 HOANQUZKYJENSE-QQSHPIPJSA-N 617.054 4.239 30 40 KIEB biogenic C=C(C)COc1cc([C@@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)ccc1OC 604405438 STCWMNKIKAFCLF-ULVZBFQNSA-N 664.111 4.153 30 40 KIEB biogenic CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1OCC(=O)OC 1531254983 PRGCGYSZZKRREQ-DKZNWEEVSA-N 517.336 4.015 30 40 KIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@]23C(=O)N(CCCC)c2ccccc23)cc1C 9557648 PGGRWUKJQIJEBU-SSEXGKCCSA-N 518.610 4.476 30 40 KIEB CCN(CC)C(=O)[C@H]1CCCN(c2ccccc2/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC[C@@H](C(=O)N(CC)CC)C2)C1 29492777 MLXCEFTXQBXKST-FYLAFNGZSA-N 669.849 4.395 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@@H]1c1cccc(OC)c1OC 100674145 ZDHCDLZXWOGMOC-VANUSSGQSA-N 549.620 4.426 30 40 KIEB CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2Cc2ccc3c(c2)OCO3)cc1 100824287 YYQAHDQTDJPSJN-VYBVFNFSSA-N 575.599 4.451 30 40 KIEB CC(=O)O[C@@H]1[C@@H]2[C@H](OC(=O)Cc3ccccc3)[C@H](C)C[C@]2(OC(C)=O)C(=O)C(C)=C[C@@H]2[C@@H](CC[C@]13CO3)C2(C)C 256457443 SDGDWRYYHQOQOJ-ONVZSAIASA-N 552.664 4.381 30 40 KIEB biogenic COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(I)c(OCC#N)c(OC)c4)c(=O)n32)c1 408780690 IEQCDKQPURVVAT-BIWBSIMWSA-N 692.535 4.398 30 40 KIEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 408916509 XQXBJDBZJRACCV-HXQACLMCSA-N 594.689 4.355 30 40 KIEB C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)cc1OC 409193201 FEPXXRRAYIKSML-XQNSMLJCSA-N 532.593 4.285 30 40 KIEB CCOC(=O)COc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 409294687 BFWCXUTXHUVSGG-UHFFFAOYSA-N 517.336 4.015 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc([N+](=O)[O-])c1OCC(=O)O 1531225078 JJSGJZPBWQKFPP-NUGSKGIGSA-N 568.178 4.128 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(=O)N2CCOCC2)c(OC)c1 1531256546 MEXRDGMPOSHGAA-WKULSOCRSA-N 591.890 4.283 30 40 KIEB COC(=O)COc1c(Br)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 1531382618 BQNXKQZOOZKRJS-MZJWZYIUSA-N 522.355 4.269 30 40 KIEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)OCC)[C@H](O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118918675 IQENTYZAPUXXJH-UPGLBAAJSA-N 576.734 4.468 30 40 KIEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 118918825 BKHSYWHGMBELFG-GTBXCHCMSA-N 597.797 4.442 30 40 KIEB CCOC(=O)c1c(N=C[C@@H]2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)sc2c1CCCC2 408532981 IZBKNZPFHYGRPA-OAHLLOKOSA-N 518.389 4.168 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccccc1OCc1ccccc1Cl 408955793 QVFZZQPMUDGARF-MEKONTDUSA-N 609.079 4.440 30 40 KIEB C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(Br)c1OCC(=O)OC 408988069 GUESGEWRUOWOIJ-MFOYZWKCSA-N 547.789 4.358 30 40 KIEB COC(=O)COc1c(OC)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1OC 409295503 OSYYGDQVBSAOEM-UHFFFAOYSA-N 543.532 4.270 30 40 KIEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)c1OCC(N)=O 409299692 RPWBIGVGPXBPIK-UHFFFAOYSA-N 527.419 4.352 30 40 KIEB COc1cc(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OCC(=O)O 409401454 CUBJCABSRWRWNG-UHFFFAOYSA-N 508.328 4.180 30 40 KIEB COc1ccc(CCN2C(=O)[C@@](NC(=O)c3ccccc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1OC 2396847 LUGPNNAWRNPAEU-HHHXNRCGSA-N 530.543 4.463 30 40 KIEB CC1(C)S/C(=N/N=C/c2cccc(OS(=O)(=O)c3cc(Br)ccc3Br)c2)NC1=O 6171782 XTRWHBAGLVIRBN-UFFVCSGVSA-N 561.277 4.311 30 40 KIEB COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H](c2ccc([N+](=O)[O-])cc2)C(C#N)(C#N)[C@@H]1c1ccc(SC)cc1 100918187 CJDMIOOJPBVSTO-HMXCVIKNSA-N 507.524 4.006 30 40 KIEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)c1 103080530 DVXXSDNABKVXRZ-UHFFFAOYSA-N 562.431 4.269 30 40 KIEB CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc(OCC#N)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 103789080 FRVZOOJARGRYSJ-FBHQFGEZSA-N 591.995 4.295 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC 105515297 DRNFPIYXOHNTHQ-SOJUGJLBSA-N 625.703 4.275 30 40 KIEB C=CCSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)s1 222733932 XOPRIKQUEJQVDD-LBPRGKRZSA-N 507.490 4.304 30 40 KIEB C=C1C=CC=C(C)C(=O)Nc2c(C=O)c(O)c3c4c(c(C)c(O)c3c2O)O[C@@](C)(OC=C[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@@H](C)[C@@H]1O)C4=O 263593196 AZLWEHLBBMJGBF-VUBNXTRKSA-N 723.772 4.487 30 40 KIEB O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@H]1C=Nc1cc(Cl)cc(Cl)c1 408536396 RFWUJEXPWUARMT-AWEZNQCLSA-N 502.095 4.200 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3OCC#N)c(=O)n2[C@H]1c1ccc(F)cc1 408807583 DJGJAEODFVJYTG-RZXXJPOTSA-N 729.309 4.049 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Br)ccc4OC)c(=O)n32)cc1 408848939 XHDWQLOQBJGOPV-FCKOQQNDSA-N 569.477 4.134 30 40 KIEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC 408940007 BQIDQANEYBDYPI-UXCHMGEPSA-N 579.678 4.293 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2ccc(CC)cc2)c1C 408944905 GZKHHRPLEHXINN-LMLLFRCQSA-N 589.693 4.177 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cn(Cc2ccccc2C#N)c2ccccc12 408950569 MIHPUEHKTBGLTG-XJCPOLIRSA-N 622.682 4.082 30 40 KIEB COC(=O)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531131614 YNVDKZDIUXYVOH-UWLYNBDASA-N 531.363 4.187 30 40 KIEB CCOc1ccc([C@@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 102729083 XORHHSXWUOQGCQ-YDJIHCHBSA-N 508.552 4.272 30 40 KIEB C=CCOc1c(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cccc1OC 109382082 GTDWNZJYZONNMT-ABBNRAPFSA-N 578.687 4.168 30 40 KIEB C#CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1I 150430014 SMEHUMDRPQENRE-YWFITGJYSA-N 716.360 4.081 30 40 KIEB C#CCOc1c(I)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OC 408893418 BPSHFUGHVKSSQN-UHFFFAOYSA-N 503.336 4.013 30 40 KIEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OCC 408911326 KBLUQGKBHLONPP-LMKKRCETSA-N 570.692 4.408 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc(OC)c1OS(=O)(=O)c1ccccc1 409074492 MCGKGWXWKXYXSC-JJIBRWJFSA-N 562.600 4.257 30 40 KIEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1Br 409093608 BDXLAGJOLKPBQR-QTTRZTASSA-N 626.573 4.448 30 40 KIEB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(OCc4ccccc4C#N)c([N+](=O)[O-])c3)C2=O)o1 409400735 QKUQFBNOXKNXKL-OCKHKDLRSA-N 536.884 4.171 30 40 KIEB COC(=O)COc1cc(Br)c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 409401119 CGOGCHIHOMRWGZ-UHFFFAOYSA-N 522.355 4.269 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@H](C)C(=O)OC)c([N+](=O)[O-])c1 1531231885 ZHWLKEROEOJLPR-KSZPVJSDSA-N 561.389 4.412 30 40 KIEB COc1ccccc1CN1C(=O)[C@](NC(=O)c2cc(OC)c(OC)c(OC)c2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O 1875346 KPZQJVRMCOHKAL-NDEPHWFRSA-N 576.568 4.438 30 40 KIEB CC(/C=C/c1ccccc1)=N\Nc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1Cc1ccccc1 13511926 BCTRKVFJLOQKGA-WDKLASOYSA-N 504.594 4.495 30 40 KIEB CCOc1ccccc1O[C@@H](c1ccccc1)[C@@H](COC(=O)c1ccc([N+](=O)[O-])cc1)OS(C)(=O)=O 22058656 MKHNDUASQGQRFX-RPWUZVMVSA-N 515.540 4.315 30 40 KIEB in-vitro COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@H]2c2cc(OC)ccc2OC)nc1C 53305745 JRPALECZMGJCRT-OAQYLSRUSA-N 538.578 4.355 30 40 KIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1C 100735640 IAZVPLREFPAAEM-HHHXNRCGSA-N 538.641 4.102 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@@H]2c2ccc(OC)c(OC)c2)nc1C 102506406 BOMNHLPRYGWZTN-MRJHHRETSA-N 538.578 4.199 30 40 KIEB Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cnn1-c1ccccc1 102925435 GDOGUFFLRNPRIA-ONQGDUAMSA-N 514.626 4.058 30 40 KIEB CCOc1ccccc1/N=C1/S[C@H](CC(=O)Nc2cc(OC)ccc2OC)C(=O)N1C[C@@H]1CCCO1 102961541 JKSHDVCCBXCSMZ-VNJMFPOXSA-N 513.616 4.242 30 40 KIEB COc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Br)NC2=O)cc(Br)c1OCC(=O)O 408750110 XLPGCUOAQKIMIC-GIDUJCDVSA-N 587.202 4.483 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2cccc(C)c2)cc1 408942531 DTPADCSUZVENEK-NZWWBEKWSA-N 588.661 4.095 30 40 KIEB C#CCOc1c(I)cc(/C=C2/C(=O)N(c3ccc(CC)cc3)C(=S)N2CC(=O)OC)cc1OCC 409056458 GPFFJARRMVDWIQ-STZFKDTASA-N 604.466 4.412 30 40 KIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1Oc1ccc([N+](=O)[O-])cn1 409344074 JEGKTSUPICRRFE-UHFFFAOYSA-N 526.303 4.241 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCc2nc(N)n[nH]2)c2ccc(SC)cc2)C(=O)C[C@@H]1C 1547205813 LIHMBUWFOCQSDL-CAEDYLBHSA-N 628.107 4.005 30 40 KIEB biogenic C=C(CC[C@H](O)[C@]1(C)CC[C@H](C(C)(C)O[C@@H]2O[C@H](COC)[C@H](O)[C@H](O)[C@@H]2NC(C)=O)O1)[C@@H]1CC[C@@H]2[C@]3(C)CC[C@H](C(C)(C)O)O[C@H]3CC[C@]12C 1772591052 CHGRKVAQCNAAPU-HNSNHINBSA-N 709.962 4.166 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(OC)c1OC 100575904 IOLNUWZGAJNUSU-WINIVTDRSA-N 537.609 4.272 30 40 KIEB CCOc1cc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCCN2CCOCC2)ccc1O 102540367 HFUGISMHNOHLNW-TXTDGAROSA-N 552.668 4.278 30 40 KIEB C[C@@H](NC(=O)/C(C#N)=c1/s/c(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)n1-c1ccccc1)c1ccccc1 104030602 AAODQZNUGBMULL-DSERSTRUSA-N 562.607 4.448 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC 105515311 SACXXBYTFCRUSI-PLMBTIQCSA-N 595.677 4.266 30 40 KIEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 105992499 DJADGJMVIZJHNP-INIZCTEOSA-N 538.699 4.269 30 40 KIEB C#CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1OCC 409009462 ACYLXAFEAXGFPG-LFVJCYFKSA-N 584.492 4.245 30 40 KIEB CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3ccc(OCC#N)cc3)c2=O)=N1 409033384 FEMLGCDBPBWSAI-XXMKCSCWSA-N 596.503 4.252 30 40 KIEB CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O 409037392 CDCJCTJKJMJZFX-UHFFFAOYSA-N 512.559 4.469 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)OC)c(OC)c1 409321478 SXGBCJAORZOCSX-AWEZNQCLSA-N 532.391 4.124 30 40 KIEB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1OCC(=O)Nc1ccccc1F 409403068 YMSWOUIKLLCZBK-UCQKPKSFSA-N 577.565 4.443 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)[C@@H]1c1ccccc1 524730906 BKXVYKVWIWILGO-MOTZVKQLSA-N 523.969 4.368 30 40 KIEB biogenic O=C(COc1c(I)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1I)N1CCOCC1 1531384215 WUTFAOMGCZXZFA-OKCVXOCRSA-N 720.305 4.393 30 40 KIEB Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(N/N=C/c1ccc(Br)cc1)n2Cc1ccccc1 6444967 WFCGLOUQVYNDNM-MUFRIFMGSA-N 543.425 4.202 30 40 KIEB CNc1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[N+](=O)[O-])cc1[N+](=O)[O-] 14360104 PDTHCNVCAOKNDA-FSJBWODESA-N 504.912 4.445 30 40 KIEB C[C@@H]1CCc2c(sc(NC(=O)COC(=O)CCCN3C(=O)c4cccc5cccc(c45)C3=O)c2C#N)C1 25392553 BNCNWGDJHHSOGZ-MRXNPFEDSA-N 515.591 4.456 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4cccc(OC)c4o3)[C@@H]2c2cccc(O)c2)nc1C 96021903 CPWYJMFCUNKKES-IBGZPJMESA-N 520.519 4.481 30 40 KIEB Cc1c(/C=C2\SC(=S)N(Cc3ccccc3Cl)C2=O)c(N2C[C@H](C)O[C@@H](C)C2)n(C)c(=O)c1C#N 100902119 WGZXGIIBLBXDRM-VBAZMHJVSA-N 529.087 4.234 30 40 KIEB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 101312325 NPZVQTIBWLMENX-QHFRQTJGSA-N 594.553 4.187 30 40 KIEB CCN(CC)S(=O)(=O)c1cccc(N2Cc3ccccc3/C2=N\C(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)c1 102928051 XBNQNUGNISMXLD-AZPGRJICSA-N 550.593 4.019 30 40 KIEB COc1ccc(/N=C2/NC(=O)/C(=C\c3cc(I)c(OCC(=O)O)c(I)c3)S2)cc1 150475963 ZRYYVGLVEMZXBU-OVCLIPMQSA-N 636.205 4.259 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCC)c(Cl)c4)c(=O)n32)cc1 408843989 GJKXSOISAYWJIU-QKSFETHESA-N 539.053 4.415 30 40 KIEB CCOC(=O)COc1ccc(/C=C2\S/C(=N\c3ccc(OC)cc3)N(CCOC)C2=O)cc1OCC 408943086 XYKKWCOISWGMEY-JXKYSLRESA-N 514.600 4.286 30 40 KIEB CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC#N 408985034 KPFRRSIYDVIXLG-RBRLEXCSSA-N 550.640 4.175 30 40 KIEB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Br)c1OCc1ccccc1C#N 409146502 SYZDUMLGPDFVNZ-LPYMAVHISA-N 586.464 4.194 30 40 KIEB COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c([N+](=O)[O-])cc1OCc1ccccc1 409196395 UODCAKOFIKFLOY-WPWMEQJKSA-N 518.578 4.014 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)OC(C)C 409305739 XEPDIYRJXHTMHD-UHFFFAOYSA-N 531.363 4.232 30 40 KIEB Cc1ccc(COc2c(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc(Br)cc2[N+](=O)[O-])cc1 409409156 TVCOMPKVOQFYLJ-SNHGZMDHSA-N 510.344 4.386 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@@H]1c1ccc(F)cc1 8399717 UEHRRBNEGHUERN-AQIZGWBQSA-N 513.550 4.069 30 40 KIEB C/C(=N\OC(=O)CCS(=O)(=O)c1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)c1ccc(F)cc1 33356886 RLJQKDIBBZUFSZ-VVEOGCPPSA-N 539.463 4.161 30 40 KIEB CC(=O)O[C@H]1[C@H]2[C@@H](OC(=O)Cc3ccccc3)[C@@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C/[C@@H]2[C@H](CC[C@@]13CO3)C2(C)C 100125800 SDGDWRYYHQOQOJ-XXMLZKCSSA-N 552.664 4.381 30 40 KIEB CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1C(=O)OCC(=O)Nc1cccc(C#N)c1 103101267 WANJTZSZUDWPLI-UHFFFAOYSA-N 558.410 4.316 30 40 KIEB C=CC[N+]1([C@@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2OC(C)=O)CCCC1 118914404 YXRDKMPIGHSVRX-QXVSOUIWSA-N 529.786 4.408 30 40 KIEB O=C(CCOCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F)Oc1c(F)c(F)cc(F)c1F 150696229 JGACAWVRXRRXTF-UHFFFAOYSA-N 634.469 4.174 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(Br)c3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br 408768968 KPIWCEITDKGBGP-ZYDFGXJWSA-N 677.371 4.243 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@H]1c1ccccc1 408861540 CVOYPGCHRMXTAM-RGFRMHDHSA-N 535.625 4.249 30 40 KIEB Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1 409280627 JNXIXJIQMTVIGW-UHFFFAOYSA-N 523.343 4.154 30 40 KIEB O=C(COc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-])Nc1ccc(Cl)cc1 409343162 HQLJBEKYJXCPMM-UHFFFAOYSA-N 528.308 4.217 30 40 KIEB CC1(C)CC(=O)c2c(nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C#N)c2-c2ccccc2)C1 2889144 RVYCCLDNBHAGOU-UHFFFAOYSA-N 520.636 4.154 30 40 KIEB COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc24)C(C(C)=O)=C(C)N=3)c(OC)c1 8425883 PGFHTPRBDDQOSH-RNECYNAXSA-N 514.603 4.003 30 40 KIEB CCN1C(=O)/C(=C\c2cc(Br)c(OCC(=O)O)c(OC)c2)S/C1=N/c1ccc(C(=O)OC)cc1 100233394 BAGJCAMRACVFIT-WYGZGCHWSA-N 549.399 4.332 30 40 KIEB CN1CCN(c2ccc([N+](=O)[O-])cc2/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCCCC3)c2)CC1 100270071 RVHYGIWKPRHIRN-QUPMIFSKSA-N 554.717 4.262 30 40 KIEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 408754116 INWLXGRQHIAMJK-LPYMAVHISA-N 531.459 4.024 30 40 KIEB C#CCOc1c(I)cc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)cc1OC 408897857 ONLYEFMCFAOUID-UHFFFAOYSA-N 561.416 4.372 30 40 KIEB C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1OC 409014612 XOFQJKWTBJPQAP-CJLVFECKSA-N 572.481 4.408 30 40 KIEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OCC 409105795 KQCIUWWDWWDFCP-PQRKSKNISA-N 591.730 4.084 30 40 KIEB NC(=O)COc1c(Br)cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1Br 409223081 GFUDCWPZPPAWAB-UHFFFAOYSA-N 525.193 4.204 30 40 KIEB CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)N1CCOCC1 409311505 ACBNVVBZRFKZHG-SFHVURJKSA-N 571.472 4.191 30 40 KIEB C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(Br)cc1F 409351779 WRAFFTKIXCIBSW-UHFFFAOYSA-N 522.375 4.166 30 40 KIEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409359336 NYEMKXPBMHZAOJ-SANMLTNESA-N 576.723 4.103 30 40 KIEB CC1=C[C@H](C)CC=C[C@@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)CCC(=O)C1=O 1069996289 RIZAHVBYKWUPHQ-NQIDMIAJSA-N 528.649 4.265 30 40 KIEB in-vitro CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc(Cl)c(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1 1531202015 NSXONYZQKXZVAF-QDTIIGTASA-N 606.861 4.138 30 40 KIEB CCOc1cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1ccccc1C#N 8452798 BIQKTYBLHUFHHL-UHFFFAOYSA-N 642.159 4.314 30 40 KIEB C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(Br)cc1)C(C(=O)OCC)=C(C)N=2 100308083 UOMIVCQZZRPURP-LJJBLSSYSA-N 616.331 4.335 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(OC)c(OC)c1 100575846 TVPJGRPVVPTZTI-WTYVLRPYSA-N 537.609 4.272 30 40 KIEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCCN(C)C)cc1OC 104191940 PMUUEPMQNKNBHD-CJJGVWJISA-N 510.631 4.420 30 40 KIEB N#C/C(c1nnc2n1CCCCC2)=c1/s/c(=C/c2ccc(Cl)cc2Cl)c(=O)n1-c1ccccc1 105752608 GRZYXOAMDICVDC-HGQJUHKCSA-N 508.434 4.075 30 40 KIEB CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 110007473 YYLQEKCMBGKYSP-ZRDIBKRKSA-N 566.709 4.188 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3OCC#N)c(=O)n2[C@H]1c1ccc(C)cc1 408821866 KZFCMISXGNLAII-AFHVAHMMSA-N 725.346 4.218 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Br)c1 408938539 APRCKYZODYXTTE-DRRUNQRMSA-N 698.527 4.457 30 40 KIEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC(=O)N1CCOCC1 409284498 RLJIZWAVKDQJBQ-UHFFFAOYSA-N 606.315 4.339 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 409353054 YBCNPNIUPKSHOL-UHFFFAOYSA-N 506.415 4.440 30 40 KIEB CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3[C@@H]2CC(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)cc1 3233951 OSOIXDWAWDVGAW-SANMLTNESA-N 581.050 4.030 30 40 KIEB CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1 4366046 QTAWOJMFARURQW-UHFFFAOYSA-O 539.655 4.040 30 40 KIEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(Cl)c2)[C@H]1c1cccc([N+](=O)[O-])c1 9067340 DHMKFNRERDBSLS-HOGKFDNTSA-N 501.967 4.410 30 40 KIEB C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccc3c(c2)OCO3)c1 13127059 ZZUYRPJMWIXFLT-UHFFFAOYSA-N 514.987 4.389 30 40 KIEB COc1cc(N/C=C2/C(=O)c3sccc3N(Cc3ccc(F)cc3)S2(=O)=O)cc(OC)c1OC 20575815 BQTIHQWATUWOKI-NDENLUEZSA-N 504.561 4.399 30 40 KIEB Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc(Br)c1 95481562 JIAIRQNLHPBWQF-JOCHJYFZSA-N 520.387 4.270 30 40 KIEB CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@@H](CC(N)=O)C(=O)O)C2=O)cc1OC 101015075 UOFZOMYICSOVDL-PLXAGUBRSA-N 508.662 4.353 30 40 KIEB O=C(/N=C1\N=C2C=CC(Cl)=CN2Cc2ccccc21)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 102942554 JCMMKNPYZHZPEU-CNDSNSFTSA-N 515.422 4.331 30 40 KIEB COc1ccc(CCN2C(=O)[C@@H](CC(=O)Nc3ccccc3F)S/C2=N/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 102961163 RDXYLDIMMMMZHT-UPZCGWIOSA-N 626.732 4.058 30 40 KIEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1ccc(I)cc1 103857289 QTWHBXIAZSQLNP-UHFFFAOYSA-N 532.403 4.197 30 40 KIEB CC[C@H](C)[C@@H](NC(=O)CCCCCNC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O 150344979 LFFCPHDFCYRTQF-OHZIXNDRSA-N 672.860 4.434 30 40 KIEB O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@H]3[C@@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 253487409 KADHBVQSMPDVFG-CYRJMILMSA-N 552.970 4.447 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OC)c1OCc1ccccc1Cl 408958131 VIBGMEXBEDSREE-DPRDKXMKSA-N 639.105 4.448 30 40 KIEB C=CCc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(N)=O 409320072 BMSWBBQUOYEUQT-HNNXBMFYSA-N 527.419 4.156 30 40 KIEB Cc1ccc(NC(=O)COc2ccc(Br)cc2C=Nn2c(O)nc3ccccc3c2=O)cc1 409343893 FUEQXCNZVWUSCC-UHFFFAOYSA-N 507.344 4.073 30 40 KIEB COC(=O)[C@@H](C)Oc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1OC 1531093974 LKNQQQTVAUELQG-CWYRIDLXSA-N 516.392 4.288 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1OCC(=O)OCC 1531277929 HGJHDZFWHLKREP-DHRITJCHSA-N 531.363 4.234 30 40 KIEB CCc1ccc(-n2c(=O)/c(=C/c3ccc(OC)c(OC)c3OC)s/c2=C(C#N)\C(O)=N\c2cccc(OC)c2)cc1 97981785 KFRFRAPJWCEVRV-CDYUNDJJSA-N 571.655 4.287 30 40 KIEB COC(=O)c1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccc(Cl)cc3Cl)n(-c3ccccc3)c2=O)cc1 101133870 XMBZLJPBTAIJTQ-HHGFJZNKSA-N 550.423 4.134 30 40 KIEB COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1Br 101220772 VCVCBLFBVKPWFA-ZRBLBEILSA-N 504.340 4.380 30 40 KIEB O=C(C[C@@H]1S/C(=N/c2ccc(Cl)cc2)N(CCCN2CCCC2=O)C1=O)Nc1ccc(F)cc1 102918983 FDHGBPKZEOTAEX-XITAALQNSA-N 502.999 4.452 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1I 408789385 PLNXLNCIHGDSAN-IBGZPJMESA-N 501.320 4.431 30 40 KIEB CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc(Cl)c1O 409165975 BTSUFLONLYPDSA-GQKMNLJRSA-N 501.992 4.151 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1O[C@@H](C)C(=O)O 1531311674 ALUFWCDIJFZYDQ-SWPGBWKJSA-N 517.336 4.315 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O 1531333407 NDWNGSBVJCFKKL-QPDIMOPTSA-N 537.754 4.407 30 40 KIEB COc1cc([C@@H](CC(=O)NCCCN(C)C)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O 1547139204 LUPLVYITCKZAEQ-OERWEXPNSA-N 617.095 4.048 30 40 KIEB CCOC(=O)[C@](NC(=O)c1ccc(OC)cc1)(N/C(=N/c1ccc(F)cc1)C(F)(F)F)C(F)(F)F 8951315 MNJWDRFDSXRKMU-IBGZPJMESA-N 509.378 4.268 30 40 KIEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Br)cc1 9310105 DFCUNIPYFBRJRR-OAQYLSRUSA-N 519.823 4.403 30 40 KIEB C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](Cc5ccc(O)c([N+](=O)[O-])c5)C(=O)OC)CC[C@]4(C)[C@H]3CC[C@@]21C 70672138 GCCJBFBIMQSRGZ-YPAKRUIGSA-N 607.704 4.200 30 40 KIEB biogenic C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 97966836 IIWDYWQYBUPBEH-RCRUUEGKSA-N 554.643 4.500 30 40 KIEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC 108314428 BEFZMNWLXSLTRZ-MFCBUNOESA-N 611.116 4.268 30 40 KIEB C[C@]12C=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@H](O)c3cccc([N+](=O)[O-])c3)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 118919105 VASFEDBSYKTXKX-XIZOFMDVSA-N 581.666 4.060 30 40 KIEB C=CCOc1c(Br)cc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC 408564684 DOUXGLQCMPANHI-AYEZKCMBSA-N 514.376 4.077 30 40 KIEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Cl)c1OS(=O)(=O)c1ccc(NC(C)=O)cc1 408926138 VLZAPIWXIYEMBM-WYMPLXKRSA-N 563.932 4.337 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCc2ccc(C(=O)O)cc2)c(OC)c1 408947304 IZBPXTGBRHCAGL-DEESYGRUSA-N 727.565 4.255 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cn(Cc2ccccc2C#N)c2ccccc12 408950568 MIHPUEHKTBGLTG-WXXXRWKQSA-N 622.682 4.082 30 40 KIEB C=CCOc1c(Cl)cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1Br 408951947 NPZGQPUMMSYZCV-OZORCGAZSA-N 637.915 4.188 30 40 KIEB C#CCOc1c(I)cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)cc1I 409194794 MJUMAOAPTQYTEE-BOPFTXTBSA-N 584.151 4.001 30 40 KIEB C#CCOc1c(I)cc(/C=C2/SC(=S)N(n3c(C)ccc3C)C2=O)cc1OC 409197994 TYMDTXXRDKRPQG-GZTJUZNOSA-N 524.405 4.268 30 40 KIEB C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(OCC)c([N+](=O)[O-])c1 27017990 PVXHSCSAAMKVJD-DEOSSOPVSA-N 503.515 4.203 30 40 KIEB COc1cccc([C@@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1 102727411 CJXKPENNUOOMOP-WGGXKBPPSA-N 542.632 4.337 30 40 KIEB COC(=O)C1=C(C)NC(C)=C(C(C)=O)[C@H]1c1ccc(OS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(OC)c1 102830039 HHPJWVQVSDCAQP-HSZRJFAPSA-N 550.973 4.021 30 40 KIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Br)c2)cc1Cl 102877638 NGWTVMWVNAOTDT-NHFXJNLRSA-N 507.812 4.485 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCC#N)c(I)c3)c(=O)n2[C@H]1c1ccc(C)cc1 408830434 PMWKJYMJVIYLPU-IMEWXKHHSA-N 678.346 4.376 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCC#N)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1 408833755 SNTMPMBWKZISDN-WLGHQHAYSA-N 643.503 4.012 30 40 KIEB C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OC 408932238 BQRKJOMOBMSUID-KXERKJKRSA-N 629.529 4.151 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4ccccc4OCc4ccc(C#N)cc4)c(=O)n32)cc1OCC 408935401 DTDLASULAJFPCK-LJXYKXBISA-N 595.677 4.266 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408945691 XTPCPXRLFGZYDK-XSZPGNIMSA-N 673.529 4.101 30 40 KIEB Cc1cccc(COc2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2I)c1 409405199 NFNYALZGASTWFU-YHDSQAASSA-N 512.347 4.320 30 40 KIEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Br)c(OCc2cccc(F)c2)c([N+](=O)[O-])c1 409409808 XGRFAFHRESODQT-HZVDNRATSA-N 514.307 4.216 30 40 KIEB CCOc1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccccc3Cl)n(-c3ccccc3)c2=O)cc1 2402928 IROGBOPWNLSMOS-DKFKOEPCSA-N 501.995 4.093 30 40 KIEB COc1ccc(-c2c3c(n([C@@H]4O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)c(=S)c2C#N)CC(C)(C)CC3=O)cc1 82185275 WSSGXWNHOKWEQA-HEPRJOMSSA-N 668.721 4.176 30 40 KIEB C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N[C@H](Cc5ccccc5)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O 85902481 JLGXRFMSQCSQOK-MAIWFUBHSA-N 508.659 4.495 30 40 KIEB COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc(Br)c1O 97969617 INAPBVVANKDCBK-IQMFZBJNSA-N 568.424 4.352 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2Cl)c(C)c1 102873328 BUVOTWQFYUZDSP-AYWGPLOBSA-N 519.425 4.454 30 40 KIEB C/C(=C\C(=O)C[C@H](C)C(=O)O)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O 301054337 OVUOUFPIPZJGME-RTTKPNNKSA-N 514.659 4.052 30 40 KIEB CCOc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3C)NC2=O)cc(Br)c1OCC(=O)O 408749725 SLQZUKAFRHKRQJ-RQZCQDPDSA-N 536.360 4.419 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccccc3C#N)c(=O)n2[C@@H]1c1cccc(OC)c1 408927848 SFEXWWPVIVRCRQ-USDTVRPUSA-N 565.651 4.258 30 40 KIEB COc1cc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)ccc1OS(=O)(=O)c1ccc(C)cc1 408971091 LWTSQGZILMGYNS-TURZUDJPSA-N 536.658 4.208 30 40 KIEB Cc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(/C=N/N5C(=O)[C@H]6[C@H]7C=C[C@@H]([C@H]8C[C@H]87)[C@H]6C5=O)(c5ccccc54)[C@@H]3C2=O)c([N+](=O)[O-])c1 409031580 HMVPBRBGAFLHQH-PXYGOUQBSA-N 624.653 4.493 30 40 KIEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(OCC)c(O)cc2Br)C1=O 409051028 GZNJFTDSWKAMQT-WQRHYEAKSA-N 518.385 4.415 30 40 KIEB COc1c(I)cc(I)cc1/C=N/n1c(S)nnc1-c1ccccc1 409070855 NKFCYUUNUNDPHD-DJKKODMXSA-N 562.174 4.334 30 40 KIEB CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3cc(OC)cc(OC)c3)n2CC)c(C#N)c1C 409368434 VQQSRTRILAVQJF-UHFFFAOYSA-N 515.617 4.131 30 40 KIEB O=C(COc1ccc(/C=C2\SC(=Nc3ccccc3)N(C[C@H]3CCCO3)C2=O)cc1Br)N1CCOCC1 409377793 JWQRRXXAIUEANL-PWYMNAIDSA-N 586.508 4.470 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1 524732058 VOZJMAXTHKVZKW-XHGLECMZSA-N 553.995 4.377 30 40 KIEB biogenic CCOC(=O)COc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 1531139124 PTWPHBRFRAOSSV-ZMFRSBBQSA-N 516.392 4.289 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1O[C@H](C)C(=O)O 1531333264 DRXQUPOWSBQWLF-RYPUPKBUSA-N 502.365 4.415 30 40 KIEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OCC)cc2)c1C 9281912 RAMAYHSXXDWNTD-DEOSSOPVSA-N 503.555 4.380 30 40 KIEB CCCC[C@@H](NC(=O)[C@H](C)NC(=O)CCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O 70696930 OFARKSZXSODUMO-BHYUGKDVSA-N 572.743 4.475 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N[C@@H]3S/C(=C\c4ccc(OCC(=O)O)cc4)C(=O)N32)cc1 100307341 IULFRWXTLHYZAF-WGCYZGTKSA-N 536.606 4.096 30 40 KIEB C#CCN1C(=O)S/C(=C/c2cc(I)c(OCC=C)c(I)c2)C1=O 409059665 WLVLTPHGGYILLB-UKTHLTGXSA-N 551.143 4.130 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1F 409354918 APBIRYCSXLMZPR-UHFFFAOYSA-N 518.412 4.335 30 40 KIEB COc1cc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)ccc1OCC(=O)N1C[C@H](C)O[C@@H](C)C1 25395115 WXCOGAVJXUNRAV-LJPZWTAKSA-N 500.905 4.223 30 40 KIEB O=C(C[C@@H]1S/C(=N/c2ccccc2)NC1=O)Nc1cccc(NC(=O)C[C@H]2S/C(=N/c3ccccc3)NC2=O)c1 100951601 LPXBDVWFAPEXJX-SZPZYZBQSA-N 572.672 4.182 30 40 KIEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F 101308420 BAWWYSRITVRDRV-TUBZRUKKSA-N 504.939 4.039 30 40 KIEB Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101313148 VWGBDSPPSXIHDO-DCBVSXDUSA-N 543.892 4.400 30 40 KIEB CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)ccc1OCc1ccccc1 102888715 IBMNRUAENXGCRJ-ZORLYMSLSA-N 600.668 4.189 30 40 KIEB Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)cc1 102925933 RQJMLGKTIIWDFH-DFXXOVSGSA-N 527.621 4.113 30 40 KIEB C[n+]1c(-c2ccc(/C=N\NC(=N)NCCCCCCNC(=N)N/N=C/c3ccc(-c4cn5ccccc5[n+]4C)cc3)cc2)cn2ccccc21 150421121 XSVDXEILQZYPJY-OBWYSMLFSA-N 668.854 4.331 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)cc(OC)c1OCc1ccccc1C#N 408942518 DTNJHSDUEAKZKW-COVLJQAWSA-N 708.566 4.429 30 40 KIEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc([N+](=O)[O-])cc1OC 409029392 AIVHNMXEOROFFE-LMSRTUJASA-N 593.658 4.067 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(O[C@H](C)C(=O)OC)c([N+](=O)[O-])c1 409317922 SCOFBOCTIGINPQ-CQSZACIVSA-N 561.389 4.241 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O[C@H](C)C(=O)OC 1531234090 JBPAUCRHXQJCOX-BTQGWNRHSA-N 551.781 4.496 30 40 KIEB C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 6487577 QBYMLZKXHKRKJT-NLZIUFDSSA-N 599.503 4.143 30 40 KIEB C=CCOc1ccc(/C=c2/s/c(=C(/C#N)C(=O)Nc3ccc(C)cc3)n(-c3ccccc3C)c2=O)cc1 13511334 OJRJMVKLBDWDFW-VIZUTLSDSA-N 507.615 4.222 30 40 KIEB Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2Cl)c1 32507635 GEWYCBYHWYANTC-DZNXQGIDSA-N 513.866 4.255 30 40 KIEB COc1ccc(OC)c(NC(=O)C[C@H]2S/C(=N/c3ccc(Cl)cc3)N(CCCN3CCOCC3)C2=O)c1 97982058 OCIPAHXMLBBRNF-ZKZPFDSASA-N 547.077 4.040 30 40 KIEB C=CCn1c(=O)/c(=C2/Sc3ccccc3N2C)s/c1=C1/C(=O)N(c2ccccc2)C(=S)N1c1ccccc1 100499486 BVIFYSIZFSFOAC-JTFGNLGHSA-N 554.722 4.350 30 40 KIEB CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1 102868045 VRFHCAARFKMUIB-MRJHHRETSA-N 536.562 4.034 30 40 KIEB C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(I)cc3)c(I)c2)C(=O)NC1=S 408903752 YIQDHJUKPJQYBH-MHWRWJLKSA-N 630.245 4.288 30 40 KIEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(I)c1OCC(=O)Nc1ccc(C)cc1 408909684 IDWMVOPOJZUNHL-GATIEOLUSA-N 561.336 4.375 30 40 KIEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(I)c1O[C@@H](C)C(=O)O 409296838 IXEXXWBBEWJSRW-LBPRGKRZSA-N 614.234 4.459 30 40 KIEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCc1ccc(Br)cc1 409404508 DNDCRXQNXGZRGA-KLDKWKSESA-N 511.372 4.186 30 40 KIEB COc1cc([C@@H](CC(=O)N2C[C@]3(C)CN(C)C[C@](C)(C2)C3O)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O 1547206368 OGJHADSXNFQSHA-IOFPDGAZSA-N 699.197 4.141 30 40 KIEB CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C(=O)[C@@]2(NS(=O)(=O)c1ccc(Cl)cc1)C(F)(F)F 3626767 HZFFAPVTMJZPRG-OAQYLSRUSA-N 516.925 4.198 30 40 KIEB COc1ccc(CCN2C(=O)[C@@](NC(=O)c3ccco3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1OC 3627388 WVYLXTBEDZCOJK-RUZDIDTESA-N 520.504 4.056 30 40 KIEB Cc1c(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C 8985879 OKHWOCLETZCSFV-XMMPIXPASA-N 510.506 4.176 30 40 KIEB CC[C@@H](C)[C@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 12877263 VCEIAGVVWWMWEU-CDZIUFDCSA-N 516.679 4.257 30 40 KIEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1OC(C)C 20190896 AGKOZJWDZZNKRL-YTJPUZGESA-N 501.645 4.383 30 40 KIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 96295545 DONUCZRELMNQHX-VWLOTQADSA-N 505.571 4.358 30 40 KIEB COc1cc(/C=N/N2C(=O)CN(Cc3ccccc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 100325335 GTVISJUQJQFJCM-HPFKMPKOSA-N 535.597 4.115 30 40 KIEB Cc1ccc(C(=O)Nc2cccc(/C=c3\s/c(=C(\C#N)C(=O)NCc4ccco4)n(-c4c(C)cccc4C)c3=O)c2)cc1 105754634 MRAWVDAXCNAYNP-KJDDFVDCSA-N 588.689 4.489 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(F)cc1 408817840 UQUFUGIPGMJYDP-VPHSIRQSSA-N 583.641 4.397 30 40 KIEB C=CCc1cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)OC 409312300 KKBFRCGWSGXZCC-UHFFFAOYSA-N 528.403 4.283 30 40 KIEB CCNC(=S)N/N=C/c1cc(I)cc(I)c1OCc1ccccc1C#N 409373396 RJEVLULCAYCWQU-AUEPDCJTSA-N 590.228 4.164 30 40 KIEB CCOC(=O)COc1c(OC)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 1531195421 BFQDZWIXWSWECD-WKIKZPBSSA-N 546.418 4.298 30 40 KIEB C[C](CC(=O)C[C@@H](C)C(=O)O)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O 1560407601 VQRUEWJSZSOSQV-CQDDABGKSA-N 515.667 4.090 30 40 KIEB Cc1ccc(Nc2nc(N/N=C/c3cc(Br)cc([N+](=O)[O-])c3O)nc(N3CCOCC3)n2)c(Br)c1 8384912 QZMWWGRBNKULNM-BHGWPJFGSA-N 608.251 4.345 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 8859717 PMCCBGBFJZMZCE-HHHXNRCGSA-N 520.626 4.341 30 40 KIEB OC(C#CCN1CCN(CC#CC(O)(c2ccccc2)c2ccccc2)CC1)(c1ccccc1)c1ccccc1 20842367 KAGOTNYQEFKNDK-UHFFFAOYSA-N 526.680 4.483 30 40 KIEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(Br)c1 33834455 GRRFGGOIFYRTMT-MJWYBRSISA-N 522.461 4.358 30 40 KIEB COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Br)c2)c1C 53319391 IUIXWDFFSNBCAU-OAQYLSRUSA-N 524.371 4.354 30 40 KIEB CC1(C)[C@@H]2CC[C@]1(C)/C(=C/OC[C@H](O)CN1CCN(C[C@H](O)CO/N=C3\C[C@@H]4CC[C@]3(C)C4(C)C)CC1)C2 101102848 XBROEAXIFYTJMX-JUILIICRSA-N 531.782 4.291 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1c(C)n(C(C)C)c2ccccc12 408937866 ABBYYZPRYONNBG-RCGXBEDCSA-N 563.655 4.051 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCC)c(Br)c1 408948023 KBSABKSJQSVNMN-MKMZGFOXSA-N 670.355 4.131 30 40 KIEB C#CCOc1c(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc(Br)cc1OC 409274237 NZZFCKWEEMSOFQ-CIAFOILYSA-N 541.423 4.091 30 40 KIEB COC(=O)COc1c(I)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OC 409300291 VUNQLMVQMLPGNB-UHFFFAOYSA-N 575.403 4.491 30 40 KIEB C=CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1OC 409376385 XTRPPEZJINFTRI-FYJGNVAPSA-N 590.439 4.486 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(OCC(=O)N2CCOCC2)ccc2ccccc12 1531230405 URHMGMQKUFPTQL-OCSSWDANSA-N 563.452 4.385 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(Br)c1OCC(N)=O 1531332647 RMZXXDOLRJUWQH-YCPBAFNGSA-N 556.642 4.274 30 40 KIEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC 5918830 ZFARADKYOKIZTL-PBBNMVCDSA-N 564.679 4.498 30 40 KIEB O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc(Br)c1)c1ccc2c(c1)OCCO2 38139807 ULYISGGDROTNDR-QFIPXVFZSA-N 524.371 4.085 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1cccc(OC)c1OC 100674175 KNZIKANVNCDKBQ-QGDZQMKYSA-N 549.620 4.426 30 40 KIEB Cc1cccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1C 101310819 JJFZFRFDAZSSMV-UORHDSMHSA-N 543.711 4.041 30 40 KIEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccc(Br)cc3)oc12 102516263 BVZVESSTBOXCAW-AYWGPLOBSA-N 555.425 4.348 30 40 KIEB O=C1C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1ccco1 102881051 MSVSKWIWDAXULI-NHFXJNLRSA-N 555.521 4.243 30 40 KIEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(CC)CC)cc1 102889480 JIHYSLVRWJKTHJ-CJJGVWJISA-N 508.615 4.400 30 40 KIEB CC/N=C1\S/C(=C\c2cc(I)c(OCC(=O)OCC)c(I)c2)C(=O)N1CC 103843777 HEBHANRXVIXKJR-IFDLDONWSA-N 614.243 4.150 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br 408765940 BXMRUWZEOKYCEF-ZYDFGXJWSA-N 707.397 4.251 30 40 KIEB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cccc(OCc4ccccc4C#N)c3)c2=O)=N1 409035008 ISYFAMUPMNLFKU-RGFRMHDHSA-N 535.625 4.249 30 40 KIEB C(=N\Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)\c1cn(Cc2ccc3ccccc3c2)c2ccccc12 409201581 WNUNOTCNDUJGEG-RGXNXFOYSA-N 548.651 4.147 30 40 KIEB C=CCc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)OC 409278903 FNGSIBNSSPZSJH-UHFFFAOYSA-N 528.403 4.454 30 40 KIEB COC(=O)[C@H](C)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)cc1OC 409283634 JVMSFTVSZDKRPU-NSHDSACASA-N 553.207 4.061 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1OCC(=O)OC(C)C 1531231777 XEPDIYRJXHTMHD-BRJLIKDPSA-N 531.363 4.232 30 40 KIEB COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OCc1ccccc1 8383799 MUTBMEYNKIBSEN-WJOKGBTCSA-N 600.668 4.346 30 40 KIEB O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl 32639313 LBGDWQRUHFVNFY-PKBLUPHSSA-N 513.866 4.337 30 40 KIEB CC(C)OC(=O)C[C@H]1OC(C)(C)[C@@H]2C[C@H](O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]543)[C@@]12C 85340820 RAZIWBVOBNGULN-LBZSMFSASA-N 516.631 4.344 30 40 KIEB biogenic,in-vitro COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)N2CCC(C(N)=O)CC2)cc(OC)c1OC 101993707 BNTHKZPDLMPHHD-GDLZYMKVSA-N 576.694 4.053 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2cccc(OC)c2OC)nc1C 102530432 JXFBPSSWNSUSDD-NHFXJNLRSA-N 538.578 4.199 30 40 KIEB O=C(O)CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 102878588 RZGUOXCNJFBAIT-NHFXJNLRSA-N 517.332 4.424 30 40 KIEB CC(=O)C1=C(C)N=c2s/c(=C/c3ccncc3)c(=O)n2[C@H]1c1ccc(-c2ccc(Br)cc2)o1 408729570 GXXJWXPXZXAAEL-RQLGBQGVSA-N 520.408 4.242 30 40 KIEB C#CCOc1c(I)cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC 408792220 JRDYISIGQZPRCG-HXUWFJFHSA-N 541.341 4.053 30 40 KIEB C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccc(F)cc3)c(I)c2)C(=O)NC1=S 408902585 KORZEPKLRAXQPE-OVCLIPMQSA-N 648.235 4.427 30 40 KIEB C#CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@H](c1ccccc1OC(C)C)C(C(=O)OCC)=C(C)N=2 408934878 DCSJZRFBKPAOHQ-GTWFGUSFSA-N 551.064 4.251 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc(C(=O)O)cc2)c(Br)c1 408957850 UJSSWTMLNPPXLR-RMTYXQARSA-N 697.539 4.247 30 40 KIEB C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(Cl)cc1)C(C(=O)N(CC)CC)=C(C)N=2 409103829 WZNYZMSPYVEYAT-QXHVWWCLSA-N 522.070 4.322 30 40 KIEB COC(=O)COc1cc(Br)c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409301860 BLVHRXKJLMMRTH-UHFFFAOYSA-N 567.234 4.488 30 40 KIEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)c1O[C@H](C)C(=O)OC 409308625 ZFDUFNIJCPAKKY-GFCCVEGCSA-N 522.783 4.342 30 40 KIEB CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(N)=O 409316797 ZVXPNAVKMFPHCP-ZDUSSCGKSA-N 535.826 4.471 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 409359510 ORERVRLEDXLHFQ-UHFFFAOYSA-N 534.425 4.218 30 40 KIEB N#CCN1CCC[C@H]1c1cccc(Nc2nc(C(=O)NCC3(c4ccccc4)CCOCC3)cs2)n1 585292919 BARSCATYBXGNHC-QHCPKHFHSA-N 502.644 4.420 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)OCC 1531303369 GBCZBGGDMMRULW-OPEKNORGSA-N 551.781 4.497 30 40 KIEB C=CCc1cc(/C=N/n2c(CCCC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)N1CCOCC1 1531309788 GSTLLNJQJNOVBW-FDAWAROLSA-N 597.510 4.359 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1ccc(OC)c(OC)c1OC 2788692 KOWYPYDYMVJUGQ-QYBDOPJKSA-N 537.609 4.272 30 40 KIEB N#C[C@@H](/C=N/OCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(Cl)cc1 12338451 YLAKBYPXAHCIQJ-YBLPFJBESA-N 500.308 4.366 30 40 KIEB Cc1ccc(S(=O)(=O)/N=C2\C(=O)c3ccccc3C(O)=C2N2CCN(Cc3ccccc3)CC2)cc1 20024775 YYXJUFGQIVHBIP-GNVQSUKOSA-N 501.608 4.066 30 40 KIEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(OCc2ccccc2)c1 102891705 ANVXDRPYAIXOMA-CJJGVWJISA-N 501.535 4.105 30 40 KIEB C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 103785018 DNAJYPPZLMZBCX-LJJBLSSYSA-N 587.467 4.273 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br 408767720 GMRINOWUDLNJPM-ZYDFGXJWSA-N 662.946 4.142 30 40 KIEB C#CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1I 408796162 XFZORHBLNRFYNE-LMCHCYRTSA-N 518.332 4.235 30 40 KIEB CCN1C(=O)/C(=C\c2cc(I)c(O)c(OC)c2)S/C1=N\c1ccc(C(=O)OC)cc1 408905694 CLZUWRCQNMXVEI-ZRXYRDEMSA-N 538.363 4.416 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCc2ccc(C(=O)O)cc2)c(OC)c1 408957082 SCLRXKXFHFSCAW-PZTKYJRTSA-N 683.114 4.146 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc(C(=O)O)cc2)c(I)c1 408958284 VKULYRFODXAAJU-JEUQEEEISA-N 744.539 4.089 30 40 KIEB C#CCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1I 409167983 KHEINJAQFLLWJQ-LSCVHKIXSA-N 688.237 4.312 30 40 KIEB C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@@H](C)C(=O)OCC 409306574 QYSHWIREGTXDQV-HNNXBMFYSA-N 528.403 4.417 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O[C@H](C)C(=O)O 409320238 ALUFWCDIJFZYDQ-QWHCGFSZSA-N 517.336 4.315 30 40 KIEB CCN1C(=O)/C(=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)SC1=Nc1ccc(N2CCOCC2)cc1 409379373 WMWGMFWKPBAMKN-LPRHKUKJSA-N 615.550 4.147 30 40 KIEB CCOC(=O)[C@H](C)Oc1c(OC)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 1531385535 YMZXPEZMSBMLQR-OJPXDDBDSA-N 501.539 4.293 30 40 KIEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OCCC)cc2)cc1 9176223 GDWATVHBSGBPSN-ONQGDUAMSA-N 520.626 4.184 30 40 KIEB CCCCCCCNC(=O)c1cn(CC)c2cc(N3CCN(C(=O)c4ccco4)CC3)c(F)cc2c1=O 97949675 LGCWZDARPIAYJR-UHFFFAOYSA-N 510.610 4.416 30 40 KIEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cc(Br)c(O)c(OC)c1 97955007 KJIFUNWXPORGSO-ZSEKCTLFSA-N 532.387 4.102 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N[C@H]3S/C(=C\c4ccc(OCC(=O)O)cc4)C(=O)N23)cc1 100307346 IULFRWXTLHYZAF-GMMBBMOBSA-N 536.606 4.096 30 40 KIEB O=C1C(NS(=O)(=O)c2ccccc2)=C/C(=N\S(=O)(=O)c2ccc3ccccc3c2)c2ccccc21 100821838 JVHCGVBVCBKUIO-SOYKGTTHSA-N 502.573 4.077 30 40 KIEB CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)c1 102526001 HRQHOSSIBMRYFD-WZEFDDPJSA-N 534.653 4.333 30 40 KIEB COc1c(Br)cc(Br)cc1/C=N/Nc1nc(=Nc2cc(C)ccc2C)nc(N2CCOCC2)[nH]1 408718412 NAFIJVXATDAUKM-LGJNPRDNSA-N 591.308 4.470 30 40 KIEB CCNC(=S)N/N=C/c1cc(Br)c(OCCOc2ccc(Br)cc2)c(OC)c1 408969165 IKUVSVRBZMQRRL-FSJBWODESA-N 531.270 4.496 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc24)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O 408993207 CQLXHQWCAFBMAP-GKKFRVOYSA-N 570.667 4.403 30 40 KIEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OCc2ccccc2C#N)cc1Br 409131134 JVIOPHOIAXMNSU-JOCHJYFZSA-N 539.382 4.373 30 40 KIEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12 409219055 INGKZCDAHLBSIR-OVIIFYIMSA-N 583.619 4.415 30 40 KIEB COC(=O)[C@@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409289020 KLIGUNJXZPWCDR-OAHLLOKOSA-N 515.408 4.171 30 40 KIEB CNc1c(I)cc(C=C2C(=O)c3ccccc3C2=O)cc1I 4046410 FNWJOFNLGYBPLD-UHFFFAOYSA-N 515.088 4.400 30 40 KIEB Cc1ccc(S(=O)(=O)OCC2(COS(=O)(=O)c3ccc(C)cc3)COC(c3ccccc3)OC2)cc1 45331794 BAERJOLTNZNBGP-UHFFFAOYSA-N 532.636 4.146 30 40 KIEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1 53332327 HNYUNQNCTJKWKU-QFIPXVFZSA-N 548.573 4.357 30 40 KIEB CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 101062464 JLDSBYJITUHXTN-AYWGPLOBSA-N 513.432 4.326 30 40 KIEB Brc1ccc(OCc2ccccc2)c(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)c1 101088341 LPBHIIZHHUKBIJ-MTDXEUNCSA-N 552.477 4.486 30 40 KIEB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 101312327 NPZVQTIBWLMENX-AVNHHJFPSA-N 594.553 4.187 30 40 KIEB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1OC 226011806 IMCGQPUTAYMQJG-UHFFFAOYSA-N 519.623 4.131 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@H]1c1cccs1 408727118 PWHYDRMZMXPHGY-FQKMCRJQSA-N 571.680 4.319 30 40 KIEB CCOC(=O)COc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1Br 408797655 SJUNECHKFZBVHQ-NRFANRHFSA-N 512.356 4.132 30 40 KIEB C/N=C1/S/C(=C/c2cc(I)c(OCc3ccc(C(=O)O)cc3)c(OC)c2)C(=O)N1C 408928366 ALBSIBMZIDMWQS-DEVVXDGISA-N 538.363 4.109 30 40 KIEB C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC 409036253 BFDUTDZCQJDMSH-YIECNSLDSA-N 715.619 4.475 30 40 KIEB CO/N=C(\C(=O)O)c1csc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)n1 8399113 BIAGDGXVIMEMDM-DICXZTSXSA-N 527.531 4.323 30 40 KIEB Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/C(Cl)=C/c1ccc([N+](=O)[O-])cc1)n2Cc1cccc2ccccc12 8560017 ZCZNNPYXBTZHDL-QTTMQSRZSA-N 529.944 4.211 30 40 KIEB Cc1c(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C 8921526 OKHWOCLETZCSFV-DEOSSOPVSA-N 510.506 4.176 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2cccc(OC)c2OC)nc1C 53319221 AZTJXNYQBWWWHO-FQEVSTJZSA-N 538.578 4.355 30 40 KIEB COc1cc(C)c(S(=O)(=O)N(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H](CCCN=C(N)N)C(=O)O)c(C)c1C 60080963 DBQJWBHUGJYDIF-AREMUKBSSA-N 608.717 4.067 30 40 KIEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1C 102859665 QDPHSZKPLXACIE-SBXHHDGASA-N 513.587 4.268 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Cl)c(OCc2ccc(C#N)cc2)c(OC)c1 408947723 JOKBTJPCNVMTSH-KZNUISKVSA-N 664.115 4.320 30 40 KIEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(Br)c(O)c(OCC)c2)C1=O 409052344 SAFQRTYHJMRIFY-ATVHPVEESA-N 518.385 4.415 30 40 KIEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(I)c1OCc1cccc(C(=O)O)c1 409098063 IEZZNVGUQPTWTK-BHGWPJFGSA-N 548.293 4.326 30 40 KIEB C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)N(CC)CC)=C(C)N=3)c1 409101857 ZDBHWHFGXJQHCE-LBKCIFGTSA-N 522.070 4.322 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCC(=O)Nc1ccccc1F 409408453 XUBLCKJAMFRSTF-PCNTZYQVSA-N 511.937 4.036 30 40 KIEB COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cc(OC)c5c(c3)OCO5)CC(=O)O4)C2=O)cc1OC 604404008 HVMHEVDNNWVJMA-VXPBSYOQSA-N 502.475 4.498 30 40 KIEB biogenic COC(=O)COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2ccccc2OC)C4=O)cc1OC 1081803625 WLYTZIGPHMADDE-BBMHEYIBSA-N 516.502 4.313 30 40 KIEB O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccc(Br)c2)/C1=C(\O)c1ccc(Cl)cc1 9067064 IODYLYKBCYQEJL-MRJHHRETSA-N 519.823 4.247 30 40 KIEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl 32639242 LFZTZKZIXLTNKF-ZKACAFABSA-N 505.832 4.327 30 40 KIEB COc1ccccc1NC(=O)COc1ccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc1OC 33337590 ZRHWQJBDOCOHOD-IPPBACCNSA-N 518.595 4.254 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)nc1C 102503430 MDCOEKNMPZANTR-MRJHHRETSA-N 568.604 4.207 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F 226453916 DNXZAJGVJWRRRA-XQXFUDLESA-N 583.654 4.443 30 40 KIEB C=CCOc1c(Br)cc(/C=N\N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1Br 408959408 ZOARSMQXMKYWCN-AJGOVQJNSA-N 682.366 4.297 30 40 KIEB C=CCN1C(=O)N/C(=C/c2cc(I)c(OCc3ccccc3C#N)c(I)c2)C1=O 409139222 BRQIBAGPLINNST-VCHYOVAHSA-N 611.177 4.425 30 40 KIEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1 409297328 WFYYPZKVDHHWIJ-UHFFFAOYSA-N 566.368 4.284 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccccc2Cl)nc2cc(C(=O)NCc3ccco3)ccc2c1=O 2970665 WLQPBARVRBGITP-UHFFFAOYSA-N 508.987 4.490 30 40 KIEB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCCC2 3398564 WCZJQJFOAVUDEN-UHFFFAOYSA-N 545.683 4.257 30 40 KIEB COc1ccccc1NS(=O)(=O)c1ccc(N/N=C(\C)c2ccc(-n3ccnc3)cc2)c([N+](=O)[O-])c1 12561289 GVWCBSSZKBLLPZ-YZSQISJMSA-N 506.544 4.426 30 40 KIEB CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)c1 20329906 JDQVESYLBDJIBE-DCFHFQCYSA-N 520.626 4.099 30 40 KIEB COc1ccc(S(=O)(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)NCc3ccc(C#N)cc3)C[C@H]2C(C)C)cc1 30881960 ASKQOKLVXGZPHU-DPZBCOQUSA-N 509.672 4.406 30 40 KIEB biogenic,in-vitro COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@H]2c2ccc(OC)cc2OC)nc1C 53306387 VOAUQTBXFIZJCI-OAQYLSRUSA-N 538.578 4.355 30 40 KIEB COc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(OC)c1 100332813 YAKURMMJVDGLTR-LQKURTRISA-N 504.543 4.414 30 40 KIEB CCCCCCCCn1c(=N)c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc21 101109737 CLIGPPWRGRDWFP-UHFFFAOYSA-N 501.587 4.148 30 40 KIEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC 102534032 XMALMOWLFVJKEW-YJMWBXFMSA-N 564.679 4.342 30 40 KIEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 106004513 JPFCXQAUMHAWJY-OAHLLOKOSA-N 545.021 4.185 30 40 KIEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 408549016 VRKPEBCRFNEWMZ-UHFFFAOYSA-N 544.029 4.107 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccccc3C#N)c(=O)n2[C@@H]1c1ccccc1OC 408919807 CQGNRVXLDBHAEV-USDTVRPUSA-N 565.651 4.258 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Cl)cc(Cl)c1OC(C)C 408944051 GEDAJWSOSICGNQ-NZIXWJBMSA-N 595.480 4.301 30 40 KIEB C#CCOc1cc(Br)c(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1OCC 408984567 RWSVGAMCTDYNFY-SXGWCWSVSA-N 517.763 4.488 30 40 KIEB C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC 409038704 QDHNKDZJOSJOFD-MKWGYRPRSA-N 581.090 4.260 30 40 KIEB CCN1C(=O)/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409167874 JQOCIHHFJJKSTJ-UHCYRAGWSA-N 500.964 4.345 30 40 KIEB COC(=O)[C@@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409277406 AUEDHVRFWASQFP-OAHLLOKOSA-N 529.435 4.345 30 40 KIEB O=C(COc1ccc(Cl)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O)N1CCOCC1 409290975 BJJVHOBWXBLKCA-UHFFFAOYSA-N 509.006 4.217 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)ccc1OCC(=O)N1CCOCC1 1531317502 LDFYEWBDLYKHNI-RWPZCVJISA-N 606.315 4.384 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1OCC(=O)OCC 1531329389 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CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 101317456 JZYAXRZEQGCQAT-JREIPVMGSA-N 550.102 4.077 30 40 KIEB Cc1cc(N(CCCOS(C)(=O)=O)CCCOS(C)(=O)=O)ccc1/C=N\c1ccc2ccccc2c1 104147586 IALLVKSGDNDJNL-OOAXWGSJSA-N 532.684 4.438 30 40 KIEB Cc1ccc(S(=O)(=O)OC[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]2OCO[C@H]2[C@@H](COS(=O)(=O)c2ccc(C)cc2)OS(=O)(=O)c2ccc(C)cc2)cc1 150621852 WUQHNEVIWGAPJW-QWLZQROGSA-N 810.943 4.321 30 40 KIEB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3ccc(OCc4ccc(C#N)cc4)cc3)c2=O)=N1 409031718 KMADYKMOYMGLMY-XQNWCSQWSA-N 535.625 4.249 30 40 KIEB C=CCOc1c(Br)cc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)OC)cc2)C1=O 409043905 BIQVCHWCXPVUMI-MHWRWJLKSA-N 564.186 4.229 30 40 KIEB C=CCN1C(=O)N/C(=C/c2cc(OCC)c(OCC(=O)Nc3ccc(F)cc3)cc2Br)C1=O 409123784 IQHLNVDNJMXDKF-VCHYOVAHSA-N 518.339 4.083 30 40 KIEB CC(C)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n[nH]1 409156942 OQMKYTXXFKOAHA-FQEVSTJZSA-N 539.643 4.383 30 40 KIEB 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C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1OC 408724651 AUUFMEHHCGRCET-YMFQVDJJSA-N 575.506 4.196 30 40 KIEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(I)c1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 408894637 IMFZWSMFPVTURR-SSDVNMTOSA-N 643.328 4.238 30 40 KIEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(I)c1OCC(=O)Nc1ccccc1 408910900 LVLIRSPURLLKIV-MYKKPKGFSA-N 547.309 4.067 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)cc1OCC 408936053 FDHDRTNNFOUSSM-PNZYDNNZSA-N 555.052 4.034 30 40 KIEB C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(OCC)c2)C1=O 409136563 XLFFTXVRBREYKB-WOJGMQOQSA-N 502.321 4.414 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)OCC)c(OC)c1 409278779 FYTXHNGUEOMINV-HNNXBMFYSA-N 516.392 4.333 30 40 KIEB COC(=O)COc1c(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409285677 YBWOVEZIRKABQU-UHFFFAOYSA-N 528.477 4.161 30 40 KIEB COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(N)=O 409305171 NARSAOGMVMIIHE-UHFFFAOYSA-N 547.911 4.126 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1OCC(=O)O 409313252 IIBZOYWNUHIZSB-UHFFFAOYSA-N 553.207 4.228 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)O)c(I)c1 409322681 KLVJRFRCWDGLAQ-GFCCVEGCSA-N 584.208 4.450 30 40 KIEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409342519 GMMROIOETJPFKU-JOCHJYFZSA-N 507.616 4.329 30 40 KIEB Cc1cccc(COc2c(Br)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2[N+](=O)[O-])c1 409405131 GNHKOOJRYCKEOG-IDPBPBMLSA-N 510.344 4.386 30 40 KIEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(Br)c1)c1ccc(Cl)cc1 20025720 DRNMOHOWETWYLK-HXUWFJFHSA-N 505.796 4.013 30 40 KIEB C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OCC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2 100189707 BAMPBVUSMDJVHV-WHNPURCTSA-N 548.661 4.161 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1cc(OC)ccc1OC 100673799 NQVLKEBNWDEYMA-KWTBFXGESA-N 549.620 4.426 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)nc1C 102862963 LIVDWHAZTTYZNL-NHFXJNLRSA-N 508.552 4.272 30 40 KIEB CC(=O)O[C@H]1C[C@@H](O)C(C)(C)[C@@H]2C[C@@H](OC(C)=O)[C@]3(C)[C@H](CC[C@]4(C)[C@@H](c5ccoc5)C(=O)[C@@H]5O[C@]534)[C@@]12C 118917141 LZMUZSFHEIXIJR-JXEXLPJBSA-N 528.642 4.187 30 40 KIEB biogenic,in-vitro CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)c(OCc2ccc(C#N)cc2)c([N+](=O)[O-])c1 408956564 RMCDDFVUILQTFT-PIWJFTSUSA-N 723.537 4.328 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2cccc(C)c2)c(OC)c1 408957111 SFQGPBMXOLAMGL-JRJHLGQKSA-N 618.687 4.103 30 40 KIEB CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3ccccc3OCC#N)c2=O)=N1 409036338 VSPBYQVCUFTHCG-XSZPGNIMSA-N 596.503 4.252 30 40 KIEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc(Cl)c(OCC(=O)O)c([N+](=O)[O-])c1 1531186242 LBCQTWHUTNWSSP-OPVMPGTRSA-N 537.754 4.364 30 40 KIEB CCOc1ccc(NC(=O)c2ccc(NC(=O)c3cccc(S(=O)(=O)N(C)CCC#N)c3)cc2)cc1 3278326 PEXYFXDKZJSCBX-UHFFFAOYSA-N 506.584 4.124 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C 33423041 DZMRHCBPRKVMLD-JOCHJYFZSA-N 524.603 4.239 30 40 KIEB CCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@@H]3CC[C@]12C 70700465 DAFQGATXWUFLLN-XIEBRVOVSA-N 514.619 4.251 30 40 KIEB biogenic CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc(C(=O)OC)cc2)nc1C 102552915 UTXWMTCEEJOFEC-CTVAMRBASA-N 562.600 4.365 30 40 KIEB O=C(O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(Br)cc1 102980699 LXRIOZWTLPUWQW-WSDLNYQXSA-N 519.333 4.302 30 40 KIEB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)C[C@@H](O)[C@@H]3[C@@]2(C)CC1 118921906 SPTOLOJYYBEELD-OBJIWMHZSA-N 591.749 4.425 30 40 KIEB C=CCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)s1 224301078 QPGYMCFURWJFOR-KRWDZBQOSA-N 509.034 4.065 30 40 KIEB C#CCOc1c(I)cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OCC 408792567 AZJPRUYTDZWENV-NRFANRHFSA-N 555.368 4.443 30 40 KIEB C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cc1[N+](=O)[O-] 408829891 XRAJMBZTQCIVGP-DLBLZJNESA-N 628.501 4.433 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2ccc(I)cc2)o1 408942509 DTIDRGSXSNZOAE-AAGWNSTHSA-N 660.465 4.072 30 40 KIEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC(=O)O 409296601 IPALMMUUKZDEPX-UHFFFAOYSA-N 523.181 4.391 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1 409304065 PPJJWFNMBYYSLV-UHFFFAOYSA-N 651.312 4.292 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OC(C)=O 409314301 QYACOMKHEXRLNX-UHFFFAOYSA-N 507.728 4.481 30 40 KIEB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)ccc1OCc1ccccc1C#N 409400170 PUPVPMIESYAWRQ-MTJSOVHGSA-N 501.495 4.008 30 40 KIEB C#CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)ccc1OC 524729190 HZQTXDYJRUVZAQ-HPINIJDYSA-N 608.043 4.389 30 40 KIEB biogenic CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)N2CCOCC2)cc1Br 1531325438 ORIJVXSIIFZQNM-CCVNUDIWSA-N 622.314 4.002 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 103790191 BNGYZXRALLKCBD-CMISJSSVSA-N 532.662 4.495 30 40 KIEB COC1C[C@@]23O[C@]2(C1)[C@@H]1C=C[C@@H]3N(C(=O)OCC(Cl)(Cl)Cl)N1C(=O)OCC(Cl)(Cl)Cl 104103864 JEZJZNFHTFMDFO-GRZBCLELSA-N 545.030 4.156 30 40 KIEB Cc1ccc(S(=O)(=O)OC[C@@H]2OCO[C@@H]([C@@H](COS(=O)(=O)c3ccc(C)cc3)OS(=O)(=O)c3ccc(C)cc3)[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1 150387222 KLDZGONPUBAZET-OQIMXIDESA-N 810.943 4.321 30 40 KIEB C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3cccc(C)c3)c(OCC)c2)C(=O)NC1=S 408901357 DNDXAEOVKBNOHU-WOJGMQOQSA-N 562.429 4.390 30 40 KIEB C/N=C1/S/C(=C/c2cc(OC)c(OCC(=O)Nc3ccc(C)cc3)cc2Br)C(=O)N1C 408930091 RXZVSZAGPBELGQ-RUCSRKLPSA-N 504.406 4.316 30 40 KIEB C=CCOc1c(I)cc(/C=C2\NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OC 409243590 TVLAHULFAVANTL-WQRHYEAKSA-N 504.324 4.266 30 40 KIEB COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1O[C@@H](C)C(=O)O 1531197345 ZRGZMVLROBBEJT-QOWQLIIWSA-N 502.365 4.199 30 40 KIEB CCOC(=O)COc1ccc([N+](=O)[O-])cc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531202142 XTZICUVKZZSTNP-ROTLSHHCSA-N 531.363 4.189 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 100588186 ASTNAYUUNCKMEF-CCLHPLFOSA-N 536.581 4.472 30 40 KIEB O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc(Br)cc1 101062467 DVBSSKUWLDJLJX-YDJIHCHBSA-N 511.332 4.066 30 40 KIEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCc3ccccc3)c(OC)c2)c1 102702430 VWGWHNRRXPDHHL-ONQGDUAMSA-N 516.594 4.266 30 40 KIEB CCC(=O)/C(=N\Nc1ccc([N+](=O)[O-])cc1)[P@](=O)(/N=c1/sn(-c2ccc([N+](=O)[O-])cc2)nc1C(=O)CC)OC 104816619 OBZAISGWJQPYKK-WVISPNHJSA-N 575.500 4.488 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F 250584164 DNXZAJGVJWRRRA-PWVLBRDYSA-N 583.654 4.443 30 40 KIEB CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCC#N 408780215 VLPPOLIZYHEPTQ-OQLLNIDSSA-N 504.724 4.070 30 40 KIEB C#CCOc1c(OC)cc(Br)cc1[C@@H]([C@@H]1C(=O)CC(C)(C)C[C@@H]1O)[C@H]1C(=O)CC(C)(C)C[C@H]1O 408811221 MLOCFBCQYNHOPH-IQTZXVTBSA-N 535.475 4.286 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)c(OCc2ccccc2C#N)c([N+](=O)[O-])c1 408950627 MKGJXZJKMQCSCJ-PIWJFTSUSA-N 723.537 4.328 30 40 KIEB C=CCOc1c(I)cc(/C=C2\SC(NC(=O)c3ccccc3)=NC2=O)cc1OC 409138751 HMWHFHAIVRCREL-ATVHPVEESA-N 520.348 4.265 30 40 KIEB C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cc(C(=O)O[C@H]2CCOC2=O)ccc1Cl 3333485 IAMSGPJNTUQLLP-KRWDZBQOSA-N 503.882 4.212 30 40 KIEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(OCC)c1OCC(=O)O 8815732 FQZIACYGHQXYRQ-BKUYFWCQSA-N 510.568 4.261 30 40 KIEB COCCN1C(=O)/C(=C\c2cc(OC)c(OCC(=O)O)cc2Br)S/C1=N\c1ccccc1 97960149 QFDREVLEIDXZSF-MSBDOUPJSA-N 521.389 4.172 30 40 KIEB Nc1c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cc(Br)ccc1O 101009009 FXJNKWUFPZIPKF-FJEPWZHXSA-N 529.398 4.490 30 40 KIEB CCOc1cc(Br)c(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC 101311132 LNYZCBZWJCRODX-LBINKXCOSA-N 539.473 4.162 30 40 KIEB Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1 102505067 JEKLXHSWCWTAMO-DFXXOVSGSA-N 528.605 4.034 30 40 KIEB C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C/C(=N\OCC(=O)NCC(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]34C)[C@@H]1CC[C@H]2O 118921269 YDSNQFWQNLJZJS-JLCRSNFYSA-N 606.764 4.172 30 40 KIEB COc1ccc(-n2c(=O)/c(=C\c3ccc(N4CCOCC4)cc3)s/c2=C(/C#N)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 150470268 RVSHZYQXXNXHLN-IMCUAJHWSA-N 697.861 4.181 30 40 KIEB CC(=O)Oc1c(Br)cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Br 408755052 MHHZBGXLGKFMCR-CNHKJKLMSA-N 502.075 4.399 30 40 KIEB CCn1c(Sc2ccc([N+](=O)[O-])cc2/C=N/NS(=O)(=O)c2ccc(C)cc2)nnc1-c1ccco1 409193666 KMFZRNIXTRQBLH-OEAKJJBVSA-N 512.573 4.238 30 40 KIEB C(=N\Nc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1)\c1cn(CCOc2ccccc2)c2ccccc12 409204269 DLRAKGOSIBXXLA-YQYKVWLJSA-N 534.624 4.353 30 40 KIEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC(N)=O 409405277 SYDXZZXBMHOCSF-UHFFFAOYSA-N 541.789 4.234 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)[C@H]1c1cc(OC)c(OC)cc1OC 524730590 OHOSNYIJJVJYFZ-XAYSYBNDSA-N 614.047 4.394 30 40 KIEB biogenic N#Cc1c(NC(=O)CSC(=S)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)sc2c1CCN(Cc1ccccc1)C2 226288336 AEAYMLYARJCFRZ-NHCUHLMSSA-N 575.785 4.416 30 40 KIEB O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@H]1C=Nc1ccc(Cl)cc1Cl 408533036 JCEGTLJFBDNTEG-LBPRGKRZSA-N 502.095 4.200 30 40 KIEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(=O)OC 409278169 DPBQAEZVBPALPD-UHFFFAOYSA-N 553.207 4.063 30 40 KIEB COc1cc(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1ccc(C(=O)O)cc1 409346586 OZQSFVVEQUGQFH-UHFFFAOYSA-N 524.327 4.033 30 40 KIEB O=C(COc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br)Nc1ccccc1 409354320 CBXAGTVITVVJKV-UHFFFAOYSA-N 527.762 4.418 30 40 KIEB C=CCc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(OC)c1OCC(=O)Nc1cccc(F)c1 409409821 XLTPZPOCUUMKAT-UCQKPKSFSA-N 501.514 4.042 30 40 KIEB COC(=O)COc1c(OC)cccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C/c1cc(OC)c(OC)c(OC)c1)C3=O 1081801586 VSMLYUJPYWDAFP-QKXOWGBTSA-N 576.554 4.330 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccccc1OC 8415862 ZWLWMIMAYKQTEE-RMUDUWAUSA-N 519.594 4.418 30 40 KIEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCC1=CCCCC1 70696868 OUQDGQSSCQXIJW-AAXFWFPKSA-N 569.739 4.119 30 40 KIEB biogenic CCOc1cc(Br)c(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC 101311266 FHMFRVAGQPMABU-YRHWURMHSA-N 567.527 4.399 30 40 KIEB N#Cc1cccc(S(=O)(=O)N(c2ccccc2Cl)S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)c1 101490405 RZOUZHCHGOQYRQ-UHFFFAOYSA-N 512.352 4.357 30 40 KIEB CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(I)c1OCC(=O)OC 103848453 KQDLLTTULIMIHT-LICLKQGHSA-N 556.353 4.272 30 40 KIEB C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1c(C)cccc1CC 108951679 CNTVPSJTUGTTMC-WYMLVPIESA-N 535.670 4.413 30 40 KIEB COc1ccc(Cl)cc1N1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 245229030 LKCGTIWRCYNPNR-FCYDKFQOSA-N 580.128 4.086 30 40 KIEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OS(=O)(=O)c4cccc([N+](=O)[O-])c4)c(OC)c3)S2)cc1 408754185 MHSLACJYDMHCNZ-XKZIYDEJSA-N 541.563 4.271 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)c(OCC(=O)O)c(Br)c1 408794558 SOXOOHBHVQLUGF-GOSISDBHSA-N 563.198 4.416 30 40 KIEB C#CCOc1c(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(Cl)c3)C2=O)cc(Br)cc1OC 408817036 KNWQSHXOJCPRQR-CXUHLZMHSA-N 519.804 4.263 30 40 KIEB CCOC(=O)COc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409286360 PTWPHBRFRAOSSV-UHFFFAOYSA-N 516.392 4.289 30 40 KIEB COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(O)nc(N=CN(C)C)nc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 604940890 YTRIMRXIMVGPAL-ZGIBFIJWSA-N 624.698 4.428 30 40 KIEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c1 3220106 JSXUPHLFBWCBJL-UHFFFAOYSA-N 540.981 4.092 30 40 KIEB COc1ccc(/C=N/Nc2nc(-c3cccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)c3)cs2)c(OC)c1 17206516 FZPABYGFSJFUKV-HOULSAFJSA-N 516.645 4.071 30 40 KIEB CC(C)CN(CC(C)C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 100068618 QZXWAQQEMIRUKR-CVKSISIWSA-N 562.649 4.088 30 40 KIEB Cc1cccc(C)c1N1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 101310061 HGABQRYPHXDGDI-YLKSPQFCSA-N 543.711 4.041 30 40 KIEB O=c1nc(CN2CCO[C@@H](OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H]2c2ccc(F)cc2)[nH][nH]1 139399121 FYADPUQVZFJTEM-MOPGFXCFSA-N 520.405 4.391 30 40 KIEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCCCCC(=O)N[C@H](C(=O)O)[C@@H](O)c1cccc([N+](=O)[O-])c1 150344909 TVABWOPTIIOALB-JIQKYYNCSA-N 767.873 4.030 30 40 KIEB Cc1cccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1C 226845443 JJFZFRFDAZSSMV-MXBZCGFISA-N 543.711 4.041 30 40 KIEB C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1Br 409034301 NBSFAVLTTZVKHM-ZDZYTSRMSA-N 748.446 4.286 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(I)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 409034907 RJKUGNNMJIMSKV-QARYAGPDSA-N 673.529 4.101 30 40 KIEB CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(N)=O 409279033 HOWWKBOBQWSARJ-UHFFFAOYSA-N 535.826 4.255 30 40 KIEB O=C(COc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O)N1CCOCC1 409281740 OANQKIIHPCZFDK-UHFFFAOYSA-N 587.976 4.491 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(=O)OC 409333054 IBPLYGJAQCPBMM-HNNXBMFYSA-N 515.408 4.173 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(I)cc2)nnc1-c1ccc(OC)cc1 409360804 PBMBNDIYRKQHEC-UHFFFAOYSA-N 506.369 4.475 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCc1ccc(Br)cc1 409408410 QIUJUFJYEZOUPL-KLDKWKSESA-N 540.370 4.476 30 40 KIEB COc1ccc(CCN2C(=O)[C@@](NC(=O)c3cc(OC)c(OC)c(OC)c3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 1838843 BONDIXKFRKNBSQ-GDLZYMKVSA-N 590.595 4.480 30 40 KIEB COc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(Cc3cccc(OC)c3OC)C3=C2C(=O)CC(C)(C)C3)cc1OC 1871475 UMCDNDOGPXUODZ-MUUNZHRXSA-N 576.568 4.438 30 40 KIEB COc1ccccc1NC(=O)CSc1nsc(SCC(=O)Nc2ccccc2OC)c1C#N 12371772 JUJMABSOVPLBCP-UHFFFAOYSA-N 500.627 4.494 30 40 KIEB Cc1ccc(/C(=N/CCc2c(C)[nH]c3ccc(Br)cc23)C2C(=O)N(C)C(=O)N(C)C2=O)cc1 16957095 AKCZHMLDAGJXQV-QYQHSDTDSA-N 509.404 4.246 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2ccccc2OC)nc1C 17163122 WZLWEVTYXFTPJN-HXUWFJFHSA-N 508.552 4.347 30 40 KIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OCCC)cc2)cc1 20264744 IYSPNYOGTOPEBT-SANMLTNESA-N 508.615 4.175 30 40 KIEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)ccc1OCC(C)C 102175461 QKAZDZMMTWZJCS-CJJGVWJISA-N 537.613 4.082 30 40 KIEB COc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)N=c3s/c(=C/c4ccc(OCC#N)c(OC)c4)c(=O)n32)cc1 408834821 MHDAMFWLSFQCJY-PYCBVSLESA-N 594.693 4.410 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC#N)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1 409087461 CQEHZIDOGJFSMZ-AQIZGWBQSA-N 591.487 4.048 30 40 KIEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12 409219056 INGKZCDAHLBSIR-XEOAMAHJSA-N 583.619 4.415 30 40 KIEB CCOC(=O)COc1cc(N(C)C)ccc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409300516 ZIWCGHYNBSUFQB-UHFFFAOYSA-N 515.408 4.173 30 40 KIEB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1OCc1cccc(C(=O)O)c1 409398810 CXVGKIXVRYWIFA-XKZIYDEJSA-N 546.532 4.173 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1O[C@H](C)C(=O)OC 1531231785 YMZROYAIKHJGTN-RYPUPKBUSA-N 531.363 4.403 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)N2CCOCC2)c(I)c1 1531326821 WAHMEPKWEIOLMA-KXVDBBMMSA-N 653.315 4.397 30 40 KIEB Cc1cc(C)nc(N/C(=N/C(=O)CCN2C(=O)c3ccccc3C2=O)NCCc2c[nH]c3ccc(Cl)cc23)n1 8758756 LLBLDPGJBCAQMO-UHFFFAOYSA-N 544.015 4.041 30 40 KIEB C=CCSc1nnc(-c2ccccc2NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2OC)o1 17043692 GIKXRGHLAMAHGM-UHFFFAOYSA-N 500.602 4.060 30 40 KIEB COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CO/N=C1\C=C2CC[C@@H]3[C@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1 70672168 LGJGZAYJXOXHFV-VEYGKUDKSA-N 625.719 4.156 30 40 KIEB biogenic CCOc1cc(Br)c(N2/C(=N\C(=O)Cc3ccc(OC)c(OC)c3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCC 101311321 AXNIOSFJDVUMRJ-VOEFUOKZSA-N 613.552 4.108 30 40 KIEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 118918832 MUAWGIQFCXPQTA-AOYOOWSZSA-N 583.770 4.052 30 40 KIEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)C(C)C)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 118922323 MUAWGIQFCXPQTA-DWFHCWMWSA-N 583.770 4.052 30 40 KIEB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] 409161016 SIFITUHXGCADRA-XKZIYDEJSA-N 551.558 4.479 30 40 KIEB C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C1=CS(=O)(=O)OC1 59162446 CICBZJUKOHKGNN-YRGVOICOSA-N 563.068 4.305 30 40 KIEB in-vitro CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC 97967640 YRIQQAYECBCLFL-LJAQVGFWSA-N 580.678 4.336 30 40 KIEB C#CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccc(F)cc1)C(C(=O)Nc1ccccc1)=C(C)N=2 100303462 AJUUZJSAXGRNLW-NTWBUQQASA-N 523.589 4.025 30 40 KIEB COc1cc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2CCN2CCOCC2)ccc1O 102510126 QTVHQVJWPRANHV-MIOXIQPJSA-N 558.631 4.042 30 40 KIEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccccc3F)cc2)c1 102694573 OARNLIFNJPQFET-TXTDGAROSA-N 530.596 4.467 30 40 KIEB O=C(C[C@@H]1S/C(=N/c2ccc(OC(F)F)cc2)N(C[C@H]2CCCO2)C1=O)Nc1cccc([N+](=O)[O-])c1 105525051 HKDCETFLOKLSJB-AHGHJJGSSA-N 520.514 4.336 30 40 KIEB C=CCSc1nnc(NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)s1 225715824 GSEYDCNSGSBSRY-UHFFFAOYSA-N 525.475 4.413 30 40 KIEB COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)c(Br)cc1OCC#N 408795865 NJONIHIAXWQQCK-NSSJTHLCSA-N 502.346 4.292 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(SC)cc4)c(=O)n32)cc1 408846046 IFYNTPZNNOSCKH-FOOJEKODSA-N 506.649 4.085 30 40 KIEB COc1ccc(S(=O)(=O)Oc2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2Br)cc1 408921842 CKTGAFDZYFPUEC-WSDLNYQXSA-N 551.331 4.488 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(OC)c(OCc2ccc([N+](=O)[O-])cc2)cc1Br 408943505 FVAAHGZQRLSIOU-LNQPGTJDSA-N 728.553 4.465 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(=O)N2CCOCC2)c(OC)c1 1531281954 BLIQPIFYCGESRX-WKULSOCRSA-N 636.341 4.393 30 40 KIEB Cc1ccc(S(=O)(=O)O[C@H]2[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]3CON(C)[C@H]32)cc1 5518013 FEZZWXSEGZLVOO-DFLSAPQXSA-N 509.624 4.115 30 40 KIEB O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1 9380547 HTPHJCFJNOYBKJ-HXUWFJFHSA-N 511.332 4.222 30 40 KIEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(Br)c2)c1C 53319288 ALWFTOCGMAXLCK-JOCHJYFZSA-N 555.429 4.436 30 40 KIEB CC(C)CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1 102076694 VFWOTUFMBOBTMV-XKHRQMKWSA-N 534.653 4.189 30 40 KIEB C=CCNC(=O)NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccc([N+](=O)[O-])c1)CCC2 103083609 XUGOPQLFDHMYFC-NBVRZTHBSA-N 500.511 4.189 30 40 KIEB C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O 103504401 KYVBPOCHLLUYJX-FCKOQQNDSA-N 539.053 4.285 30 40 KIEB C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(N(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 150357170 JRYHIQAPQFOZTC-ZMIGGIFCSA-N 659.546 4.042 30 40 KIEB C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cc(OCC)ccc3OCC)C2=O)cc1I 164351939 MSTUJAZZRYUPLJ-MHWRWJLKSA-N 686.240 4.372 30 40 KIEB C=CCOc1c(I)cc(/C=C(\Sc2nnc(C)o2)C(=O)O)cc1I 408631809 LWBBWGWJCHIBNQ-GHXNOFRVSA-N 570.146 4.370 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 408695372 SSJSZBZQMZBVIN-HYARGMPZSA-N 505.527 4.315 30 40 KIEB COC(=O)COc1c(I)cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1OC 408962206 QXWSVJUKDNHMFQ-LICLKQGHSA-N 538.363 4.052 30 40 KIEB CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(I)c1OCC#N 408981618 CASGHJDLSZBBET-NVNXTCNLSA-N 565.751 4.221 30 40 KIEB C=CCN1C(=O)N/C(=C/c2cc(I)c(OCc3cccc(F)c3)c(OC)c2)C1=O 409140836 GDGPSOCEAPYLSI-LICLKQGHSA-N 508.287 4.097 30 40 KIEB COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3cccc(Cl)c3)o2)C1=O 409185449 LNZAAMFMAGRNSD-OEAKJJBVSA-N 533.968 4.374 30 40 KIEB O=C(O)c1cccc(COc2c(I)cc(C=Nn3c(O)nc4ccccc4c3=O)cc2I)c1 409341083 CMQDOYSXQLCBNZ-UHFFFAOYSA-N 667.197 4.471 30 40 KIEB O=C(COc1ccc(/C=N\c2cccc(I)c2)cc1Br)N1CCOCC1 409379626 YTNPPIYCPPQAID-UUYOSTAYSA-N 529.172 4.042 30 40 KIEB COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cc(Br)cc(OC)c3OCc3ccccc3C#N)C2=O)o1 409399794 MKTQCHLMMVSCMG-KEBDBYFISA-N 566.364 4.381 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1cccc(OCc3ccccn3)c1)C2=O 524730246 BAIPKQWJMCZYKG-MXXCRXJNSA-N 671.106 4.163 30 40 KIEB biogenic CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(OCC(=O)N2CCOCC2)c(I)c1 1531217844 YOGPKNAOAFTPNJ-MUXKCCDJSA-N 653.315 4.181 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC 8892891 XPDAYGRBUVDXQV-XMMPIXPASA-N 515.006 4.048 30 40 KIEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1OC 8893086 IYKXYQSQXWBFIW-SANMLTNESA-N 522.642 4.302 30 40 KIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1cccc(OC)c1OC 20219865 PUKFBANJCUTIJQ-QHCPKHFHSA-N 508.571 4.379 30 40 KIEB Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 97951784 STOQYKGUGBUGMU-HHHXNRCGSA-N 541.633 4.028 30 40 KIEB C=CCOc1c(I)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1I 97966306 JHOIPXXAUDDVLI-YBEGLDIGSA-N 586.192 4.231 30 40 KIEB O=C(CSc1nc2ccc(/N=C/c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2s1)NC[C@@H]1CCCO1 100473246 SAHYYDQQSQXACF-FOGHPNEFSA-N 541.655 4.179 30 40 KIEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1 100972788 YUVNHTLVEDYLNS-OVJLLXBISA-N 542.864 4.306 30 40 KIEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCCN(C)C)cc1OC 102717466 PTDCUENKRVJVCQ-CJJGVWJISA-N 510.631 4.420 30 40 KIEB O=C(CCOCCOCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F)Oc1c(F)c(F)cc(F)c1F 150696224 GJTZEKRBEOGBOT-UHFFFAOYSA-N 678.522 4.190 30 40 KIEB CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](OC(C)=O)C[C@@]21C 253380280 ZGWVCQDBLHNASM-QFWZMCNPSA-N 546.632 4.388 30 40 KIEB in-vitro CCOC(=O)COc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OC 408789775 LFXBOEXBHXVAFJ-GQAVQUARSA-N 504.948 4.223 30 40 KIEB CCOc1cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccc(C)cc1 408939266 BBNGTGISIGDYLV-IOGMQTGMSA-N 632.714 4.493 30 40 KIEB C=CCOc1c(Cl)cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1Br 408951945 NPZGQPUMMSYZCV-IFFKDRNLSA-N 637.915 4.188 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc1OC 409170744 XPVGTAGDIPRAGA-UNOMPAQXSA-N 515.385 4.453 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)OC)c(OC)c1 409279133 GTYAZKQJDGQPSW-UHFFFAOYSA-N 522.783 4.208 30 40 KIEB O=C(COc1c(Br)cc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccccc1F 409404957 FLDBFKHHGDHLDL-BKOMJCAWSA-N 546.780 4.400 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1cccc(Oc3ncccn3)c1)C2=O 524731770 KATMDIGZCZATKZ-WZYUCLQXSA-N 561.978 4.420 30 40 KIEB biogenic COc1cc([C@H](CC(=O)NCCC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C2=C(O)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@@H](C)CC2=O)ccc1O 1547212334 FHNXUSFUYRPOCV-UFXUOEDUSA-N 776.239 4.294 30 40 KIEB biogenic O=C(COC(=O)c1cccnc1Sc1ccccc1)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1 97979245 KDVFHDNPAYTGPR-UHFFFAOYSA-N 538.651 4.279 30 40 KIEB CCOc1cc(/C=N/N2C(=O)CSC2=S)c(Br)cc1OCC(=O)Nc1ccc(C)cc1 101602442 FKKNXZCUNURJLL-AUEPDCJTSA-N 522.446 4.368 30 40 KIEB O=C(C1=C[C@@H]2[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]3[C@@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 102449136 VUSMFJZPRSWYPA-MUUFRUSVSA-N 566.997 4.489 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C 102883050 QSEXEGXKTHRLPR-NHFXJNLRSA-N 508.552 4.190 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)cc1 103827190 BPXHOMQPYJIQIH-CMISJSSVSA-N 548.661 4.161 30 40 KIEB CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 103854574 GDLIQRHKXWVVBO-AYWGPLOBSA-N 502.479 4.406 30 40 KIEB CC1=CCCC(C)(C)[C@@H]1/C=C/C(C)=N/NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 108804784 YBVIKHKBXOZYRH-CPNQPTFYSA-N 575.801 4.145 30 40 KIEB C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 118921746 LVCHBVZMKQKTID-VFXMTHTOSA-N 593.721 4.043 30 40 KIEB Cc1ccc(S(=O)(=O)OC[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]2OCO[C@H](COS(=O)(=O)c3ccc(C)cc3)[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1 150387220 KLDZGONPUBAZET-NDLNHBFLSA-N 810.943 4.321 30 40 KIEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)N[C@@H](C(=O)O)C(C)C)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 217338287 MUAWGIQFCXPQTA-WDGITVRUSA-N 583.770 4.052 30 40 KIEB Cc1ccc(S(=O)(=O)N(C)c2ccc(N(C[C@@H](O)CON=C3c4ccccc4-c4ccccc43)S(C)(=O)=O)cc2)cc1 226622054 NHQYOBQDBFHMJW-RUZDIDTESA-N 605.738 4.397 30 40 KIEB CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(I)c1OCC#N 408761399 JTCRBJSWXZGITB-OQLLNIDSSA-N 610.202 4.330 30 40 KIEB C=CCN1C(=O)/C(=C/c2cc(OC)c(OCc3ccc(C)cc3)cc2Br)C(=O)NC1=S 408902092 FWBLJWDZABJIHT-LICLKQGHSA-N 501.402 4.158 30 40 KIEB C#CCOc1c(I)cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc1OC 408928627 GCJLTJINMMPCEI-BQDIORIJSA-N 589.455 4.382 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cn(Cc2ccc(C#N)cc2)c2ccccc12 408950069 MACGDDJNCBGQJB-XHCLQVDRSA-N 622.682 4.082 30 40 KIEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OCC 408989588 UDQZSLRXBWCQEQ-FHJMOKKUSA-N 564.663 4.346 30 40 KIEB C=CCOc1c(I)cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc1OCC 409238429 ZXIKNZOIRBLZKD-FOWTUZBSSA-N 503.358 4.328 30 40 KIEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(I)c1OCC(=O)O 409275930 NBBVJVPLNXMBNT-UHFFFAOYSA-N 561.376 4.403 30 40 KIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)OC(C)C)c([N+](=O)[O-])c1 409291251 XEVBRTJXVVDJLE-UHFFFAOYSA-N 537.754 4.242 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)OC 409316279 PRGCGYSZZKRREQ-CYBMUJFWSA-N 517.336 4.015 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)O)c(OC)c1 409317245 SYSPJQAHSXGSBF-AWEZNQCLSA-N 502.365 4.244 30 40 KIEB COc1cc([C@H](CC(=O)N2CCN(CCCN(C)C)CC2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O 1547205820 MFYYQFWIHGHNOZ-GKCRBVTHSA-N 686.202 4.076 30 40 KIEB biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1cccc(OC)c1 8416034 SBRDVWVGTPALPR-DFCKQENNSA-N 519.594 4.418 30 40 KIEB COc1cc(/C=N/NC(=S)Nc2ccc(Cl)c(Cl)c2)ccc1OCC(=O)N1C[C@@H](C)O[C@H](C)C1 13101866 APRFYKZIAPMHAT-OFDMGFJGSA-N 525.458 4.337 30 40 KIEB C=CCSc1nnc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(OCC)cc3)cc2)s1 25393083 MJGDHLFQHFLPKY-UHFFFAOYSA-N 520.658 4.058 30 40 KIEB O=C(C[C@@H]1SC(N2CCOCC2)=NC1=O)Nc1cccc(SC(F)(F)C(F)(F)C(F)(F)F)c1 59690590 MUAAAYIQEQIONT-LBPRGKRZSA-N 519.464 4.228 30 40 KIEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc2c(cc1Br)OCO2 97939701 BBVHITNCPLTGQS-RHZWSATBSA-N 566.470 4.087 30 40 KIEB CC[C@H]1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3cc(Br)ccc3Br)c2)NC1=O 97983686 PIXBHKPEFIQJEL-SBUZPKSBSA-N 561.277 4.311 30 40 KIEB Cc1ccc(C)c(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 101313094 XBOCRAIWFRMMAC-ZUZOSDLZSA-N 543.711 4.041 30 40 KIEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCCC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102874352 LAOVWMCESNMZDC-ONQGDUAMSA-N 520.626 4.184 30 40 KIEB COc1cc([C@@H]2[C@H](C)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc(Cl)c1OCc1ccccc1C#N 408568116 HSUQOCLOUOVMHC-AJZQZXEDSA-N 518.957 4.367 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc(I)c1OCc1ccccc1 408726070 RVZZVRGSOICJIE-CFUZTRMHSA-N 528.346 4.020 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(I)c(O)c(I)c4)c(=O)n32)cc1 408850967 HDZGQVMZZSSCEZ-VLOXRPPESA-N 728.346 4.278 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccccc2Cl)c(OC)c1 408937867 ABVRYBWNXFKZPP-CBXWFWILSA-N 639.105 4.448 30 40 KIEB C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)cc1OC 408974580 ZUMJZAIZPNPQRO-OGRZUZBBSA-N 720.582 4.010 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Br)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 408996427 DQXXGFIXVAGJLO-FCKOQQNDSA-N 569.477 4.134 30 40 KIEB COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(=O)O 409292719 FYABXJNREHQJJL-UHFFFAOYSA-N 553.207 4.399 30 40 KIEB C[C@@H](Oc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-])C(=O)O 409294749 BSFACQPIRYJACP-GFCCVEGCSA-N 517.336 4.099 30 40 KIEB COC(=O)[C@@H](C)Oc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531124404 LJXVJPUGEKCNBV-UWLYNBDASA-N 531.363 4.187 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@@H](C)C(=O)OC)c(OC)c1 1531284903 AVJXVDIRWXMIDD-FYDYWCEBSA-N 546.418 4.341 30 40 KIEB COc1ccc2nc(NC(=O)C3=C(C)NC4=C(C(=O)CC(C)(C)C4)[C@@H]3c3ccc(OCC(N)=O)c(OC)c3)sc2c1 2089713 PXPFLVVYICJVGO-AREMUKBSSA-N 576.675 4.420 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@@H]1c1ccc(F)cc1 2139193 UEHRRBNEGHUERN-CBYYHRJHSA-N 513.550 4.069 30 40 KIEB O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3I)C(=O)[C@H]12 3190566 YQOQYFOESPMMKB-NFJKTXFASA-N 505.311 4.041 30 40 KIEB biogenic CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(Br)c1 33834454 GRRFGGOIFYRTMT-ORPRQENYSA-N 522.461 4.358 30 40 KIEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1 53332332 HNYUNQNCTJKWKU-JOCHJYFZSA-N 548.573 4.357 30 40 KIEB CCCC[C@@H]1S/C(=N/N=C/c2ccc(OS(=O)(=O)c3ccc(I)cc3)cc2)NC1=O 97976772 BTWADMWLGLTXFO-ZFJBLLOBSA-N 557.435 4.171 30 40 KIEB C=CCN1C(=O)/C(=C/c2cccc(I)c2F)S/C1=N/S(=O)(=O)c1cccs1 100974400 PTCZWKUTKQRXHW-FTGJVFTCSA-N 534.397 4.339 30 40 KIEB CCCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)c1 102884515 DWIHRXBXHQAOKN-TXTDGAROSA-N 550.652 4.171 30 40 KIEB COc1ccc(-c2oc(NC(=O)COC(=O)CNC(=O)c3cccc([N+](=O)[O-])c3)c(C#N)c2-c2ccc(OC)cc2)cc1 102922830 BPDFPBNZUVEDMD-UHFFFAOYSA-N 584.541 4.322 30 40 KIEB O=C(Oc1ccc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCCC3)[nH]2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 408727121 XHKFYTCHWSYSDU-OGLMXYFKSA-N 569.538 4.119 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(OCC#N)c(Cl)c4)c(=O)n32)cc1OCC 408942977 XRHWDXXGRLKORG-TYBHGIAWSA-N 588.469 4.025 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)cc(OC)c1OCc1ccccc1C#N 408959245 YWOFEPJFXIECKZ-YMONGCMRSA-N 755.566 4.271 30 40 KIEB COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1Br 409170620 WPDVGXLLVQBVEN-UHCYRAGWSA-N 516.417 4.164 30 40 KIEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Br)c(OCc2ccc(F)cc2)c([N+](=O)[O-])c1 409343726 FEZVRMIIKLUSKP-UHFFFAOYSA-N 513.279 4.373 30 40 KIEB CCNC(=S)N/N=C/c1cc(Cl)c(OCc2ccc(I)cc2)c(OC)c1 409371061 CURJGSPGDNDTTL-LSHDLFTRSA-N 503.793 4.350 30 40 KIEB N#Cc1ccc(NC(=O)[C@@H](OC(=O)c2ccc(Cl)cc2)[C@@H](OC(=O)c2ccc(Cl)cc2)C(=O)O)cc1 409379720 ZQNWYEURXSHKCZ-LEWJYISDSA-N 527.316 4.339 30 40 KIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Br)cc2)c(C)c1 1103559 DCMGQZFXPKMTHP-XMMPIXPASA-N 543.458 4.457 30 40 KIEB Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(Br)cc1 9302194 WMFOWIITLOPBRX-NRFANRHFSA-N 511.420 4.244 30 40 KIEB COc1ccc(C(=O)/C=C/C(=O)N(Cc2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccncc2)c(O)c1 12491046 OJDYIYSOEPCYRB-FUVDXTNESA-N 517.582 4.347 30 40 KIEB C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccccc1Cl 109636350 CQQCFQRXYKCQEM-ZRDIBKRKSA-N 528.034 4.195 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc(OC)c1OCC#N 408847177 MDDFFGYLLNGZQJ-RVDMUPIBSA-N 502.379 4.464 30 40 KIEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 408869753 RGEOLQPVUOWNPH-OTTLVXBNSA-N 539.591 4.030 30 40 KIEB COC(=O)C[C@@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(O)cc1 524730564 NKVPKNXDKUJVKY-PLQDTCIUSA-N 516.930 4.145 30 40 KIEB biogenic O=C(NCCNS(=O)(=O)c1cccc(C(F)(F)F)c1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F 8773071 FIYPPABLNRJXGF-UHFFFAOYSA-N 568.414 4.296 30 40 KIEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1 8836951 YPCZUOFERLWWPH-ONQGDUAMSA-N 522.642 4.407 30 40 KIEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(Br)cc3)ccc2O1 102770815 DAGQQJZCOUXGEL-XTNNDJGYSA-N 522.399 4.481 30 40 KIEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)OCC)=C(C)N=3)cc1Br 105516260 KZLKTPGHRGGUJV-NLZIUFDSSA-N 569.477 4.134 30 40 KIEB O=C(Oc1cccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1)c1ccccc1I 408726628 NCAUEZMQRPCXPP-WPWMEQJKSA-N 583.434 4.342 30 40 KIEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OCC 408925385 JWJLTHAIIMDHSS-CVXGXVHTSA-N 567.642 4.424 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(C)n(-c2ccc(Br)cc2)c1C 408953557 OPOMXCXSWLXFRQ-XHINSQLVSA-N 640.535 4.377 30 40 KIEB CCOc1cc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)ccc1OS(=O)(=O)c1ccccc1 408974120 XLBJXWXVBXISSK-VFCFBJKWSA-N 536.658 4.289 30 40 KIEB C=CCOc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OCC 409213735 QOCYIJSEMZZNLT-WOJGMQOQSA-N 518.339 4.083 30 40 KIEB O=C(COc1ccc(/C=C2\SC(=Nc3ccccc3)N(Cc3cccnc3)C2=O)cc1)N1CCOCC1 409247380 BWMUVAPNHHAFEP-LGSKZASQSA-N 514.607 4.123 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(=O)OC)c(I)c1 409303678 JCJSYBJGUPTSQD-UHFFFAOYSA-N 696.077 4.365 30 40 KIEB COc1c2c(c(Br)c3c1OCO3)CCN(C)C(C(=O)c1ccc(NC(=O)c3ccc(C)n(C)c3=O)cc1)=C2 524730698 SXFLZQJAWIWKGG-UHFFFAOYSA-N 580.435 4.158 30 40 KIEB biogenic COC(=O)COc1ccccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C/c1ccc2c(c1)OCCO2)C3=O 1082732976 KHZBBHOMHHAJJT-BBMHEYIBSA-N 514.486 4.067 30 40 KIEB CCOC(=O)COc1ccc(/C=C2\CC/C(=C\c3ccc(OCC(=O)OCC)c(OC)c3)C2=O)cc1OC 8444019 UKUYKVZCKMVRTO-JFMUQQRKSA-N 524.566 4.418 30 40 KIEB CS/C(=N/S(=O)(=O)c1ccc(Cl)cc1)NCCCN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)SC 8665498 NIDJUXFPHBXTOF-UHFFFAOYSA-N 569.583 4.078 30 40 KIEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C(F)(F)F)ccc2Cl)cc1 101310989 YWSRGIDNWZCIIW-SIZOGPLSSA-N 518.966 4.212 30 40 KIEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccccc3)cc2)c1 102706671 QMXIHQDMCHKJEN-DFXXOVSGSA-N 512.606 4.328 30 40 KIEB CCN(CC)S(=O)(=O)c1ccc(C)c(/N=C2\S[C@H](CC(=O)Nc3c(C)cccc3C)C(=O)N2CCOC)c1 102961122 WEPOVBBRIDXCKW-FPDKYURTSA-N 560.742 4.249 30 40 KIEB CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCc1ccc([N+](=O)[O-])c2nonc12 150343672 XYGMFUIHENMQPG-XZABVTKTSA-N 722.877 4.153 30 40 KIEB C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@H]1c1cc(Br)ccc1OCc1ccccc1C#N 408568844 UXCWGDZGLUJDKA-SYHLFCKVSA-N 533.382 4.468 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCc2ccccc2C#N)c(OC)c1 408940865 CMEZRVGWYOTMLJ-OCAWQVEHSA-N 664.115 4.320 30 40 KIEB CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)o1 409130456 HXGNYBIWOWVVMD-ZDLGFXPLSA-N 514.412 4.498 30 40 KIEB COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c2ccccc21 409222246 CBROUXVQBYIQGZ-RBFNKUELSA-N 628.641 4.337 30 40 KIEB C#CCOc1cc(Br)c(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1OC 409383360 WMXMNDIPPCIGMX-UUYOSTAYSA-N 541.423 4.091 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(O[C@@H](C)C(=O)O)c(OC)c1 1531180294 VVCQUUAXTQWYIE-JBBSTVMTSA-N 614.234 4.459 30 40 KIEB C=CCN1C(C(=O)c2ccccc2)=C(OC(=O)COc2ccc(OC)cc2)c2ccccc2S1(=O)=O 2372324 KUTMNUTWYWDFHK-UHFFFAOYSA-N 505.548 4.059 30 40 KIEB O=[N+]([O-])c1ccc(C#Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)Oc2ccccc2)c(S(=O)(=O)Oc2ccccc2)c1 4265821 CIAYNLKSCGJSQL-UHFFFAOYSA-N 580.552 4.438 30 40 KIEB biogenic CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)cc1OCC 20546709 JLXAZSSBNKIDPK-AREMUKBSSA-N 524.614 4.175 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc1OC 27529808 SLHNAKRVWMGWMG-MCMMXHMISA-N 507.568 4.360 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C 33658726 BJHLDKQKRLUSBO-HSZRJFAPSA-N 509.632 4.339 30 40 KIEB COc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 97952438 QKVVVQKCXCGFHM-LJAQVGFWSA-N 542.632 4.493 30 40 KIEB COCCN1C(=O)/C(=C\c2ccc(OCC(=O)O)c(I)c2)S/C1=N\c1ccccc1 100275289 QAIFLZASXSUESY-HPJGCCTDSA-N 538.363 4.005 30 40 KIEB CCCCCCCCOc1ccc(CC2(CN3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=O)N(C)C2=O)cc1 100743152 AYBKYAPSLLKMNR-CLJLJLNGSA-N 576.738 4.286 30 40 KIEB biogenic CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl 101299436 YLLJLCPFKOEIGM-ISBWALCUSA-N 550.102 4.077 30 40 KIEB C#CCOc1c(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc(Br)cc1OC 214644694 WFBGOQIBKSDULU-WOJGMQOQSA-N 501.358 4.145 30 40 KIEB CC(=O)O[C@@H]1C(=O)C2=C(C(=O)C[C@@H]3C(C)(C)C(=O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CC(=O)C[C@@H](C)C(=O)O)[C@@]12C 255201112 BWCNWXLKMWWVBT-SJTZKEFZSA-N 570.679 4.090 30 40 KIEB endogenous,in-man C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC)c(Br)c4)c(=O)n32)cc1 408850663 CGPYWMBBEWNKEO-FCKOQQNDSA-N 569.477 4.134 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccc(OC)c4OCC#N)c(=O)n32)cc1 408938800 AFWYMGDCGVAABQ-QYTZQGLJSA-N 580.666 4.184 30 40 KIEB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C1=O 409236031 FBHUTMYBPJVAJG-LPYMAVHISA-N 529.622 4.446 30 40 KIEB NC(=O)COc1c(Br)cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409300230 VHXJGFPXPZRFOA-UHFFFAOYSA-N 590.312 4.499 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1cc3cccc(C)c3nc1O)C2=O 524732083 WHDBTKLLFSFXFL-IWZUZTOOSA-N 548.979 4.400 30 40 KIEB biogenic CCOc1cc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc(I)c1O 8399672 OIQBIMHGSVCMLZ-OZQNAZOOSA-N 524.336 4.328 30 40 KIEB COCCN1C(=O)/C(=C/c2cc(I)c(OCC(=O)O)c(OC)c2)S/C1=N\c1ccccc1 8400635 XNBDDERWYHUCGP-MBRGSNNOSA-N 568.389 4.014 30 40 KIEB CCOC(=O)c1ccc(N/N=C/c2cc(OC)c(O)cc2Br)c(I)c1 97959942 CIUKYQSIGOBBMQ-AWQFTUOYSA-N 519.133 4.391 30 40 KIEB COc1ccccc1/N=C(O)/C(C#N)=c1\s/c(=C/c2ccc(OC(C)C)c(OC)c2)c(=O)n1-c1ccccc1 97968714 VTKSDAXKZQJQOT-LOKDYWJISA-N 541.629 4.495 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC 100683889 CAVAXJSQWKHEDA-YNMQQHPQSA-N 578.687 4.169 30 40 KIEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1I 103845699 ATEODRZIFVABHU-AWNIVKPZSA-N 597.159 4.014 30 40 KIEB Cc1ccc(S(=O)(=O)NN=C(c2nc3ccc([N+](=O)[O-])cc3nc2O)[C@@H](O)c2ccc([C@H](O)C(=NNS(=O)(=O)c3ccc(C)cc3)c3nc4ccc([N+](=O)[O-])cc4nc3O)cc2)cc1 263608841 UKCSJHCKSPCKAU-UWXQCODUSA-N 908.888 4.250 30 40 KIEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1I 408785597 HWQGWSBLZWIHPT-XNTDXEJSSA-N 508.699 4.176 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCC#N)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1 408836623 TTWQNXKZVOOBBJ-WLGHQHAYSA-N 596.503 4.170 30 40 KIEB C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(I)cc3)c(Br)c2)C(=O)NC1=S 408903332 QXOOQCKTGQJIFR-MHWRWJLKSA-N 583.245 4.445 30 40 KIEB NC(=O)COc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 409306040 OZQJZLJNWMQBQU-UHFFFAOYSA-N 562.336 4.227 30 40 KIEB CC(=O)O[C@@H]1[C@@H]2[C@H](OC(=O)Cc3ccccc3)[C@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C/[C@@H]2[C@@H](CC[C@]13CO3)C2(C)C 504410301 SDGDWRYYHQOQOJ-ITSPZNAQSA-N 552.664 4.381 30 40 KIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)ccc2OC)cc1Cl 9042555 WJTQOMHTPFHVJC-HSZRJFAPSA-N 502.995 4.286 30 40 KIEB CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)c1 20292404 ANFDXOOOXVWVFV-RBTNQOKQSA-N 534.653 4.490 30 40 KIEB C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(SC)cc1)C(C(=O)OCC)=C(C)N=2 59418508 PANUAQTXJQDEBW-FVIVVMBBSA-N 506.649 4.085 30 40 KIEB Cc1ccc(S(=O)(=O)/N=C(/CNCc2ccccc2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@H]2C(C)C)cc1 97965435 FPBMOKLQJNSIJW-JEGMNNDESA-N 568.765 4.169 30 40 KIEB O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1)C1CC1 101299609 QFYLPNWKFGJNPN-CRBNOVAWSA-N 509.697 4.157 30 40 KIEB Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cnn1-c1ccccc1 102925438 GDOGUFFLRNPRIA-UUALVTFQSA-N 514.626 4.058 30 40 KIEB C=CCOc1c(I)cc(/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1OC 103860252 HKGPNSXDZYTCML-DHDCSXOGSA-N 599.244 4.458 30 40 KIEB CC(=O)O[C@H]1C[C@@H](O)C(C)(C)[C@H]2C[C@@H](OC(C)=O)[C@]3(C)[C@H](CC[C@]4(C)[C@@H](c5ccoc5)C(=O)[C@@H]5O[C@]534)[C@@]12C 118917139 LZMUZSFHEIXIJR-NMPAOFKSSA-N 528.642 4.187 30 40 KIEB biogenic,in-vitro COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc(-c5ccc(Cl)c(C(=O)O)c5)o4)c(=O)n32)cc1 408729722 IRAMSEUERIHVIY-YXDQGSNCSA-N 549.004 4.444 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCC)c(Cl)c4)c(=O)n32)cc1 408843994 GJKXSOISAYWJIU-ZDQFFALBSA-N 539.053 4.415 30 40 KIEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(Br)c2)C(=O)NC1=S 408902289 HAJAXGRJFMUODF-OVCLIPMQSA-N 535.803 4.192 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C#N)cc4)cc3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409047337 MHXQFMUMCYJSAY-FWWOIACNSA-N 667.740 4.199 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1OCC 409171745 GLAGHHCMSXQPLH-JMIUGGIZSA-N 559.394 4.264 30 40 KIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCC(=O)Nc1ccccc1C 409358520 LDLVYYHTHXGIRF-UHFFFAOYSA-N 551.397 4.471 30 40 KIEB CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C(O)C(=O)N1CCCN1CCOCC1 20358274 NZZWDPCWHCNZPC-SANMLTNESA-N 508.615 4.173 30 40 KIEB C#CCOc1c(Br)cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)cc1OCC 97962112 VRMFRPRAABCBSX-QGOAFFKASA-N 517.426 4.406 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1C 102532446 NHXDAOBSAHFLMJ-NXLSWJSLSA-N 504.539 4.046 30 40 KIEB COc1ccc(OC)c(NC(=O)C[C@H]2S/C(=N/c3ccc(Cl)cc3)N(C[C@@H]3CCCO3)C2=O)c1 102961770 HFEAFNNEIPBDFK-XWZWHOITSA-N 504.008 4.497 30 40 KIEB N#C/C(C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)=c1/s/c(=C/c2cccc([N+](=O)[O-])c2)c(=O)n1-c1ccccc1 102963805 XCNNQRHGVWDNCS-BCGXRFRNSA-N 627.726 4.244 30 40 KIEB C=CCSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)s1 224349282 BLTMKFSFXIKOHO-GFCCVEGCSA-N 507.490 4.304 30 40 KIEB CCOC(=O)c1ccc(Cn2cc(/C=N\N[C@H](O)COc3ccc([C@@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)c3ccccc32)cc1 408958913 XHUQRNVQFNDOAT-WPLAXDOMSA-N 669.735 4.387 30 40 KIEB C#CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1I 408983567 MJVZQFPNMCSUHU-YBEGLDIGSA-N 626.188 4.137 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Cl)ccc3OCC#N)c(=O)n2[C@@H]1c1ccc(OC)cc1 408984755 JWAVKFBKQOULGG-ZYSRDMNZSA-N 586.069 4.500 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC#N)c(Br)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409030887 FUZYWCDBUGKIOZ-XQAWFANUSA-N 704.983 4.067 30 40 KIEB COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(I)c1OCC(N)=O 409296804 JFMAFYDJDHPYLW-UHFFFAOYSA-N 624.391 4.178 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(N)=O)c(OCC)c1 409331101 DSWQNYIKBKWKSW-UHFFFAOYSA-N 627.277 4.251 30 40 KIEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCC(=O)Nc1ccc(Cl)cc1 409405177 MXWCRGDOTOAQBF-WOAINMAKSA-N 558.816 4.270 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1O[C@H](C)C(=O)O 1531326287 DQPWQZWIEHNNPP-AZRQGOPLSA-N 502.365 4.244 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 2771882 RSYKMFIVHMADEJ-UPCLLVRISA-N 513.612 4.325 30 40 KIEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1cc(OC)c(OC)c(OC)c1 13552386 BMIMCZGIQQYHHS-DEOSSOPVSA-N 513.587 4.280 30 40 KIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(Br)cc1 20079617 RLMQDJIFPAHUKN-HXUWFJFHSA-N 502.365 4.277 30 40 KIEB CCOC(=O)c1c(C)[nH]c(C(=O)/C(C#N)=c2/s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2-c2cccc(Cl)c2C)c1C 97981702 GBMISVKBKWLIOE-KJKUCSNISA-N 636.126 4.394 30 40 KIEB CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)/C2=C\c1ccc(/C=C2/C(=O)[C@@]3(CS(=O)(=O)O)CC[C@H]2C3(C)C)cc1 100214606 HEAHZSUCFKFERC-CQSSJKLNSA-N 562.706 4.240 30 40 KIEB in-vitro CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)ccc1OCCC(C)C 102894630 YBSZJVYMDJIIHX-CJJGVWJISA-N 525.598 4.350 30 40 KIEB COC(=O)COc1c(I)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1I 164362832 FLZFZDKQNFMWDT-OVCLIPMQSA-N 638.196 4.478 30 40 KIEB COc1ccc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] 408888684 YXJCZDPISBXEGF-ZHZULCJRSA-N 511.537 4.263 30 40 KIEB C#CCOc1c(Cl)cc(Cl)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC)c(OCC)c1)C(C(=O)OC)=CN=2 408938330 HPSDWADKWCEYAS-NXAROGRYSA-N 587.481 4.134 30 40 KIEB C#CCOc1ccc2ccccc2c1/C=c1\sc2n(c1=O)[C@@H](c1cc(Cl)ccc1OC)C(C(=O)OC)=C(C)N=2 408949926 SXPPAZGMQJKNDT-BIWBSIMWSA-N 559.043 4.235 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)c(OCc2ccc(C#N)cc2)c(OC)c1 408953679 OVXVCFKNKVYILQ-YMONGCMRSA-N 755.566 4.271 30 40 KIEB COc1cc([C@@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC 408991086 YZJYZTZZQZKHFK-VEWOPZLGSA-N 504.543 4.388 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O[C@H](C)C(=O)O 409314971 UMCBEAYFNUWIPN-OAHLLOKOSA-N 515.408 4.302 30 40 KIEB O=C(O)COc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1I 409402407 HSRLZOMUPKSDDZ-UHFFFAOYSA-N 525.302 4.014 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)N2CCOCC2)c(OCC)c1 1531326987 URIIVEHZGPQRJL-STBIYBPSSA-N 571.472 4.020 30 40 KIEB CCOC(=O)c1sc2nc3c(SCCC#N)cc(C(=O)c4cc(F)ccc4O)cn3c(=O)c2c1C 3425939 MCNJVMMKGRDYBR-UHFFFAOYSA-N 511.556 4.476 30 40 KIEB aggregator C=CCn1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 8438723 FZPDWWFBXISNBS-YNMQQHPQSA-N 557.672 4.346 30 40 KIEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 59652177 SMUVJZZWNIWSNY-UHFFFAOYSA-N 573.027 4.315 30 40 KIEB COc1cc(/C=c2\s/c(=C(C#N)\C(O)=N\c3ccc(C)c(C)c3)n(-c3cccc(S(=O)(=O)N(C)C)c3)c2=O)cc(Br)c1O 97981696 WPZZLXUKYMJNMZ-JJQKOFMXSA-N 683.606 4.034 30 40 KIEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c1 103012527 NYEHMBYBRSLUML-UHFFFAOYSA-N 534.059 4.224 30 40 KIEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OCC 109051972 SQKDYOAGVLRUAG-GTWFGUSFSA-N 551.064 4.251 30 40 KIEB CC(=O)O[C@H]1[C@H]2[C@@H](OC(=O)Cc3ccccc3)[C@@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C\[C@@H]2[C@H](CC[C@@]13CO3)C2(C)C 169295078 SDGDWRYYHQOQOJ-QBGQQMMYSA-N 552.664 4.381 30 40 KIEB biogenic,in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3OCC#N)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 409033233 ODEZSJFIQSOTEH-GVMLUORFSA-N 582.078 4.150 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 409034634 IEVCDAWYHHEIHD-AINXATEVSA-N 526.343 4.086 30 40 KIEB C#CCOc1c(I)cc(I)cc1/C=c1/sc2n(c1=O)[C@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2 409036793 BMQCLXXOHPMJOC-WVWKGNOCSA-N 710.331 4.020 30 40 KIEB O=C(COc1c(I)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1I)Nc1ccccc1 409357798 RJGNJSMHBQDMFC-UHFFFAOYSA-N 666.213 4.211 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCNC(=O)Cn2cc([N+](=O)[O-])cn2)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547139438 QBLFJBQJSWQUOY-QOLNJRCNSA-N 728.180 4.025 30 40 KIEB biogenic Cc1cccc(C)c1N1C(=O)C(=O)[C@H](c2nc3ccccc3s2)/C(=N/c2cccc3c(O)nnc(O)c23)C1=O 8655800 NIJZYFRBIFCUDS-GCZLHHFBSA-N 537.557 4.266 30 40 KIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cc(Br)c(O)c(OC)c1 97967185 UGNFZDYEZCLHJT-WNSKOXEYSA-N 559.457 4.407 30 40 KIEB CCOC(=O)c1nn(-c2ccc(Br)cc2)c(=O)c2c(NC(=O)CC#N)sc(Br)c12 103631586 MPLCKKWEPIELQA-UHFFFAOYSA-N 540.193 4.001 30 40 KIEB CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2cc([N+](=O)[O-])ccc2N2CCCCC2)C1 103764030 HZFZYVQXBCZTPV-JCJHSNGYSA-N 615.713 4.208 30 40 KIEB C/N=C(/c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(=N\C)N4CCOCC4)cc3)cc2Cl)cc1)N1CCOCC1 104392189 AYZBNIKAICJPLV-TVAZTBAYSA-N 603.123 4.262 30 40 KIEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cc(Br)c(OCC(=O)O)c(OC)c2)S1 408870803 XBWABCAHKFBVIF-MFOYZWKCSA-N 507.362 4.130 30 40 KIEB CC/N=C1/S/C(=C/c2cc(I)c(OC)c(I)c2)C(=O)N1CC 408930532 YFIRTPNJKQTVKF-NOMCZCQPSA-N 542.180 4.217 30 40 KIEB C#CCOc1c(Cl)cc(Cl)cc1/C=c1/sc2n(c1=O)[C@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2 409036721 LTMBQJCYGHNHCB-WVWKGNOCSA-N 527.429 4.117 30 40 KIEB C=CCOc1c(OCC)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409302625 DLPMJDHPOGOJMR-UHFFFAOYSA-N 501.337 4.475 30 40 KIEB Cc1cc(/C=N/Nc2ccccc2)c(C)n1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 12561354 HQFJHXGKLXZMAT-VFCFBJKWSA-N 507.660 4.161 30 40 KIEB COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc(OC)c1OC 53333391 WMDNAFUKSRFGPC-SANMLTNESA-N 531.561 4.305 30 40 KIEB C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 97947629 PNSHVSJRSAQBLT-ASSGYOTOSA-N 530.646 4.187 30 40 KIEB CCN(CC)S(=O)(=O)c1cccc(/N=C2\S[C@H](C)CN2C(=O)CCc2cc(OC)c(OC)c(OC)c2)c1 97980306 ZXZAQODHHXPXIG-GGBVODQZSA-N 549.715 4.327 30 40 KIEB Oc1c(I)cc(I)cc1/C=N\n1c(S)nnc1-c1ccccc1 100460493 CQIZCQBGJUKNHA-LSCVHKIXSA-N 548.147 4.031 30 40 KIEB C=CCn1c(=O)/c(=C2/Sc3ccccc3N2C)s/c1=C1/C(=O)N(c2ccccc2)N=C1Nc1ccccc1 102100645 QPSNHAWRTKDJEL-ABHBNJMISA-N 537.670 4.027 30 40 KIEB C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 108975567 RRQDYLLOOKAJKV-UHFFFAOYSA-N 507.513 4.325 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCc2ccc3c(c2)OCO3)c(OC)c1 408956021 RCGWLOGMVBETNL-XRQLLGRJSA-N 683.114 4.177 30 40 KIEB COc1cc(/C=C\c2nc(O)c([N+](=O)[O-])c(O)n2)cc(I)c1OCc1ccccc1C#N 409329069 CHJAWQQRWOXSCT-SREVYHEPSA-N 546.277 4.030 30 40 KIEB C=CCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 10693468 KCIBWMJZCIBLEZ-UHFFFAOYSA-N 510.443 4.090 30 40 KIEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(CCN4CCOCC4)Cc4cc(OC)ccc4OC)[C@H]3C[C@@H]12 35485150 TZFPNBBHWXEWSL-TXPHHRNBSA-N 512.691 4.152 30 40 KIEB biogenic COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4cccc(OC)c4o3)[C@H]2c2cccc(O)c2)nc1C 96021902 CPWYJMFCUNKKES-LJQANCHMSA-N 520.519 4.481 30 40 KIEB CC1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)CC1 100153117 MVKLVMOKQYHQQJ-MFKUBSTISA-N 559.630 4.254 30 40 KIEB O=C1C(=O)N(Cc2cccnc2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2 101069881 DBCNYOZLNRQCRI-HOGKFDNTSA-N 507.340 4.237 30 40 KIEB CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC 102877870 NYAJGJMJGMVXLI-VTVSLZSGSA-N 564.679 4.342 30 40 KIEB CCOc1cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccccc1C#N 408957500 TVYLBBDWSFCPRX-WASRFYDNSA-N 643.697 4.056 30 40 KIEB C=CCc1cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 408958334 VSYJMQKWUYFEAO-JQDBLDEISA-N 689.722 4.431 30 40 KIEB COC(=O)COc1c(Br)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1I 409036694 LKQFMIKSKNUBSF-WVHIBCRRSA-N 581.020 4.319 30 40 KIEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)ccc1OCc1cccc([N+](=O)[O-])c1 409140475 DXFOBLZAPNJZGG-FQEVSTJZSA-N 529.343 4.401 30 40 KIEB CCC[C@@H](NC(=O)[C@H](C)NC(=O)CCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O 70698646 MOQBXSZFXHLQET-VDQFHDIDSA-N 558.716 4.085 30 40 KIEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(OC)c2OC)cc1Cl 95006839 RGFDUQVAXSMXMY-QFIPXVFZSA-N 511.962 4.231 30 40 KIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cc(OC)c(OC)c(OC)c1 97953976 LVSDALQQGYBVTG-HFJWLAOPSA-N 538.641 4.346 30 40 KIEB C/N=c1/scc(-c2cc(OC)c(OC)c(OC)c2)n1/N=C/c1ccccc1I 102960366 YIPJOGPMRAZABJ-ZCMVEBIOSA-N 509.369 4.260 30 40 KIEB N#Cc1c(N)nc(SCC(=O)OC2CCN(C(=O)Nc3ccccc3)CC2)c(C#N)c1-c1ccsc1 215748294 OXULGJAKTKSQJD-UHFFFAOYSA-N 518.624 4.467 30 40 KIEB C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 223325322 SSFFHRJJKSTVBA-GDLZYMKVSA-N 531.678 4.132 30 40 KIEB C=CCOc1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 408612207 UMYXMQRTLQPVHP-UHFFFAOYSA-N 500.548 4.242 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2cccc(C)c2)cc1 408942529 DTPADCSUZVENEK-LXGKMXDOSA-N 588.661 4.095 30 40 KIEB C#CCOc1c(I)cc(I)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OCC)c(OCC)c1)C(C(=O)OC)=CN=2 408942757 LDDISAZPQFUKPG-JDQXFBDKSA-N 770.383 4.037 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)c(OCc2ccccc2C#N)c([N+](=O)[O-])c1 408950630 MKGJXZJKMQCSCJ-XOBQIWCOSA-N 723.537 4.328 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccccc1OCc1ccc(Cl)cc1 408958258 VJODFIAAGZCPII-NJAOJLFESA-N 609.079 4.440 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OC)c1OCc1cccc(Cl)c1 408958980 XQLJRGPCIFYWSG-SPTQHHDASA-N 639.105 4.448 30 40 KIEB O=C(COc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Cl)Nc1cccc(F)c1 409341010 DANIGBXLKMHAOZ-UHFFFAOYSA-N 501.301 4.448 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1O[C@H](C)C(=O)OC 1531269689 CVXUMRKOBRQYJJ-NXYZXBHKSA-N 516.392 4.333 30 40 KIEB CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C#N)c(=S)n([C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c1C 82178316 XPNWJRUOPHZWHJ-BAVZPMSTSA-N 663.101 4.150 30 40 KIEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(O)cc1 102498770 UFXBTDQSLBJDIX-WGGXKBPPSA-N 542.632 4.424 30 40 KIEB C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OC)=C(C)N=3)cc1OC 408751781 BMSKREIPKRXLLN-WLJFKGHSSA-N 589.895 4.398 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(Cl)c3)C2=O)cc1OC 408817491 XTEFCTIANVILJV-OVCLIPMQSA-N 519.804 4.263 30 40 KIEB CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(I)c1OC(=O)c1ccc(OC)cc1 408886371 GNAYBFYLPSFNIL-MFKUBSTISA-N 580.400 4.230 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC#N)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 409029830 BPHBMXUEIAMPTH-UQDCTOEPSA-N 570.671 4.072 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 409353726 QICUGWKVYHBTIC-UHFFFAOYSA-N 505.522 4.152 30 40 KIEB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCc4ccccc4C#N)c(I)c3)C2=O)o1 409402958 XWSBHTHEHXDKEX-JAIQZWGSSA-N 583.338 4.214 30 40 KIEB COC(O)=C1C=CC(=NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)cc2)C=C1 409416070 DKVDRBORXZRLHP-UHFFFAOYSA-N 502.976 4.362 30 40 KIEB COC(=O)COc1ccccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccc(OC)c(OC)c1)C3=O 604405364 RJJLUMTWXPDZME-HTAGGTJDSA-N 516.502 4.313 30 40 KIEB biogenic CCOC(=O)COc1c(I)cc(/C=C2\S/C(=N/c3ccc(OC)cc3)N(C)C2=O)cc1OC 8452013 DHTWYFYJNOOSDD-UNUVPQTFSA-N 582.416 4.484 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(OC)c1 14134149 HNIUMFSUJHJNLH-UHFFFAOYSA-N 506.415 4.440 30 40 KIEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(Br)cc2)cc(OC)c1OC 18198141 IDHCCDHASCYBAY-FPTDNZKUSA-N 511.376 4.482 30 40 KIEB CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 59478083 ASSDFWWHWGKDER-HLFSXAFTSA-N 502.652 4.013 30 40 KIEB COc1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3cc(Cl)ccc3Cl)n(-c3ccccc3)c2=O)cc1OC 102973817 MLYKXPHGAMITEV-KKERBNJUSA-N 552.439 4.365 30 40 KIEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)O)c(I)c3)S2)cc1 408761365 IXPIRDXIZGQOSQ-YVLHZVERSA-N 508.337 4.209 30 40 KIEB CCOC(=O)COc1c(I)cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OCC 408796852 PPWWVOBXOJJDST-JOCHJYFZSA-N 603.409 4.373 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(N(CC)CC)cc4)c(=O)n32)cc1 408847585 QKYYBRFGKDELQC-YWRNMLBISA-N 531.678 4.209 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(OCC)c1 408944482 GPFDUHNICFWKAM-YEIGSVSUSA-N 694.654 4.215 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(OC)c(OCc2ccc3c(c2)OCO3)cc1Br 408950813 MRBMGWFCJIDTOD-QFYXIGDMSA-N 727.565 4.286 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC#N)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 409034564 OGHFHGOQZVODPU-SUAMDDGLSA-N 717.582 4.500 30 40 KIEB O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1cc2c(cc1Br)OCO2 409077047 CTVMCYZIRGUEKB-PTLVMHBPSA-N 501.336 4.404 30 40 KIEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)cc1OC 409081307 HASQTHWYNNOZFW-ZDGAQAAHSA-N 599.503 4.143 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)O)c(Br)c1 409294689 BGMZWVLXMFWSJK-UHFFFAOYSA-N 543.599 4.483 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(N)=O)c(I)c1 409319978 AHVNQYREDZBOQE-UHFFFAOYSA-N 695.093 4.067 30 40 KIEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)cc1OCC(=O)N1CCOCC1 409404345 PIQFHTDIQXRYEA-UHFFFAOYSA-N 591.462 4.345 30 40 KIEB N#Cc1ccc(-c2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccc(N5CCOCC5)cc4)C3=O)o2)cc1 4107932 CZOZPTDTUMTKFS-IWIPYMOSSA-N 514.563 4.330 30 40 KIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1 8837689 HWRUSCODXYGOHF-HOGKFDNTSA-N 502.995 4.129 30 40 KIEB COc1cc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2CCN(C)C)ccc1O 9312385 REBQALFTGPOHSV-HHHXNRCGSA-N 516.594 4.428 30 40 KIEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N(CC)CC(=O)Nc2c(F)cccc2F)c1 12853537 IWCMIQQVWATTIJ-UHFFFAOYSA-N 513.566 4.447 30 40 KIEB N=C(N/N=C/c1ccc(Br)cc1)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O 13302273 OKPQLBHKXGMGMD-WPZNHYQYSA-N 510.211 4.135 30 40 KIEB COc1cc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCCN(C)C)cc(Br)c1O 26532750 KZCIYZLSQSNQOX-FQEVSTJZSA-N 521.383 4.141 30 40 KIEB Cc1ccc(-c2ccc(/C=N/Nc3nc(N4CCCCC4)nc(N4CCOCC4)n3)o2)c(Br)c1 59417895 XOGGPWHIQJIXLQ-WGOQTCKBSA-N 526.439 4.475 30 40 KIEB COc1ccc(S(=O)(=O)N/N=C(/C)c2cccc(NC(=O)c3ccc(Br)o3)c2)c(OC)c1 97965733 SYECBEQMNHRTCP-CFRMEGHHSA-N 522.377 4.014 30 40 KIEB CCOc1cc(Br)c(N2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OCC 101311141 OEWNNBYSZARVCT-MAKRWFMKSA-N 553.500 4.091 30 40 KIEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1OC 102896653 CGULVCMRMYFMFS-XCSSDTEYSA-N 517.582 4.126 30 40 KIEB Cc1ccc(S(=O)(=O)N/N=C2\C=C/C(=N/NS(=O)(=O)c3ccc(C)cc3)CCc3ccc(cc3)CC2)cc1 104098671 CRAAZGPKMXRMPB-RDTVKPMRSA-N 550.706 4.407 30 40 KIEB Cc1cccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1C 226845449 JJFZFRFDAZSSMV-SNKJAPFASA-N 543.711 4.041 30 40 KIEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)c1OC(C)=O 409294027 KQQLBPYIIHYYRX-UHFFFAOYSA-N 523.181 4.436 30 40 KIEB COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)OC(C)C 409308200 XOXPTBVMTKRJMC-UHFFFAOYSA-N 561.389 4.412 30 40 KIEB CCNC(=S)N/N=C/c1cc(I)c(OCc2cccc(F)c2)c(OCC)c1 409372850 NHDLGUTUDPXDBV-FOKLQQMPSA-N 501.365 4.226 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(OC)c(OC)c2)nc1C 8837906 RYLVWNSLKAPWQS-QGZVFWFLSA-N 500.554 4.100 30 40 KIEB C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCN(C(O)(c2ccccc2)c2ccccc2)CC1 20410930 OTDIQTBCQZWOSR-CDCSCOEISA-N 516.682 4.025 30 40 KIEB biogenic COc1cc(/C=N\Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1OCc1ccccc1 33395458 HCEYVZXVPLTYCH-CEUNXORHSA-N 511.586 4.485 30 40 KIEB CC/N=C1/C=C/C(=C(\c2ccc(NCC)c(C)c2)c2cc(O)c(S(=O)(=O)O)cc2S(=O)(=O)O)C=C1C 95712963 NSKAASUNQKDGPA-VPWYYJLYSA-N 532.640 4.405 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3C)C2=O)cc(OC)c1OC 408740046 CQAPRJRIIZURCA-GZTJUZNOSA-N 501.402 4.335 30 40 KIEB C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(O)c(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC 408809776 JAGLGWWAFQFSNK-PRLWALMFSA-N 660.546 4.371 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\SC(=Nc3ccc(C(=O)OC)cc3)NC2=O)cc1OC 408810192 ILEVJUDLOKEIHV-PDGQHHTCSA-N 501.358 4.148 30 40 KIEB C#CCn1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)c2ccccc21 408829006 OIDVZZYFZAPJNK-LWUPDDLQSA-N 516.022 4.040 30 40 KIEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCC(=O)Nc1ccccc1OC 409014752 YJMZXUGGKCGVTO-QFEZKATASA-N 509.475 4.374 30 40 KIEB C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cc1OC 409103887 ZLPLCMFVBYTBNV-DEDYPNTBSA-N 500.960 4.434 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)cc1OC 409188875 BJVXFNSZSKBBAJ-XDHOZWIPSA-N 571.424 4.319 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1O[C@H](C)C(=O)O 409303288 HYKIEKABBMZCJX-LLVKDONJSA-N 553.207 4.227 30 40 KIEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCCC)c2)nnc1[C@@H](C)NC(=O)c1ccccc1 409366214 ZUEYEKUCPGFFKK-GOSISDBHSA-N 507.616 4.253 30 40 KIEB C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21 409386857 GVBUPSUPKULIHE-PTTHCQGZSA-N 591.689 4.237 30 40 KIEB Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)CN1/C(=C/C2=O)Nc2ccc(CN3CCN(C)CC3)cc21 1903924843 ZUILFBNDHUCSGM-BKXZIFFXSA-N 541.700 4.303 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(O)c(OC)c2)nc1C 53305838 WWUZMQZAPGMFMJ-FQEVSTJZSA-N 524.551 4.052 30 40 KIEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 101311406 HBLHONRIEKOWRK-CFCAOHIFSA-N 504.939 4.039 30 40 KIEB Cc1cc(NC(=O)CSc2c(C(N)=O)c(C)cc(C)[n+]2CC(=O)Nc2cc(C)nn2-c2ccccc2)n(-c2ccccc2)n1 102849786 AJLYFVVGXVEOKR-UHFFFAOYSA-O 609.736 4.048 30 40 KIEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3)S2)cc1 408763963 HHNRVNYNOBKDOT-BKUYFWCQSA-N 511.537 4.263 30 40 KIEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC 409033133 DTYDTQRLPCVWML-CSJROMOCSA-N 548.661 4.159 30 40 KIEB C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)c1 409076866 CDWPRTSVNCQHSK-XPCGLTFESA-N 569.477 4.134 30 40 KIEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(I)c(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1 409134417 SKBRFWQDHLTMIQ-FQEVSTJZSA-N 606.369 4.251 30 40 KIEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCc1ccc(C(=O)O)cc1 409358620 MIYFJYYDYAQFDA-UHFFFAOYSA-N 524.327 4.033 30 40 KIEB Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1 9313006 UUIWCDPBYMPDPF-MUUNZHRXSA-N 528.605 4.190 30 40 KIEB CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2CC[C@]3(C)[C@H](CC=C(C)[C@@]34C[C@]3(OC(C)=C(C)C3=O)C(=O)O4)[C@@]12C 38993946 SAYCZGIAVNNJNU-QUDATIDPSA-N 514.615 4.350 30 40 KIEB biogenic COc1cccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCCN(C)C)c1OC 102717691 AKZJSYHYHFHMFP-IUKMQXEJSA-N 510.631 4.420 30 40 KIEB O=C1N/C(=N/c2cccc(Cl)c2Cl)S/C1=C\[C@H]1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O 103779229 WGYMPODRQBAXAO-KSSSLANASA-N 525.826 4.445 30 40 KIEB CCOC(=O)COc1c(Br)cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC 408794990 JUECPJRTBGGTHX-NRFANRHFSA-N 542.382 4.141 30 40 KIEB C#CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1I 408836175 ZPGNMSABOCJBHJ-XOYGFPHKSA-N 677.358 4.486 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Br)cc(Cl)c4O)c(=O)n32)cc1 408846946 LROBMOQIXWJQRC-AFHVAHMMSA-N 589.895 4.485 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(C#N)cc4)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1OC 408923487 FHNNQHFZUFUCBC-TZUCAZQYSA-N 595.677 4.266 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC#N)c4ccccc34)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408939171 MYHGGNMPZKPDEZ-ZGOFBEGVSA-N 540.645 4.064 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(OC)c(OCc2ccc([N+](=O)[O-])cc2)cc1Br 408943510 FVAAHGZQRLSIOU-OSRUQFIUSA-N 728.553 4.465 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1 408959296 ZCJPVILSCKISTD-CMHDQGHESA-N 602.566 4.486 30 40 KIEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Cl)c(OCC(N)=O)c([N+](=O)[O-])c3)cc12 409279152 HSAXQKQPPZQAFY-UHFFFAOYSA-N 547.911 4.126 30 40 KIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)Nc2cccc(F)c2)c([N+](=O)[O-])c1 409298976 OYNMMPNMAZGBMZ-UHFFFAOYSA-N 554.332 4.414 30 40 KIEB NC(=O)COc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1Br 409308031 VVXJRQHHXRMMBQ-UHFFFAOYSA-N 517.339 4.319 30 40 KIEB CS(=O)(=O)O[C@@H]1CO[C@H](c2ccccc2)O[C@@H]1[C@H]1O[C@@H](c2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]12 4804734 QZRQJAIZGFNLMK-SNLBAUFQSA-N 554.617 4.042 30 40 KIEB COc1cccc(/C=N\Nc2nc(Nc3cc(Cl)c(C)cc3Br)nc(N3CCOCC3)n2)c1O 100543952 ZASYPXXLVRVXAX-ROTLSHHCSA-N 548.829 4.336 30 40 KIEB N#C/C(C(=O)NCc1ccco1)=c1/s/c(=C/c2ccc(-c3ccc(Cl)cc3)o2)c(=O)n1-c1ccccc1 100988734 YATWEBHQZMHQLL-VFHARIPESA-N 527.989 4.225 30 40 KIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Br)cc2)cc1Cl 102495187 ZHTSHDREZFPCGH-NHFXJNLRSA-N 507.812 4.485 30 40 KIEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)c(C)c1 102693689 MSLDIYNHHICRLV-CJJGVWJISA-N 510.606 4.457 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 229784253 DBLWBCVBSZTWIW-PTFRQYBLSA-N 552.381 4.332 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Cl)c3OCC#N)c(=O)n2[C@@H]1c1ccc(C)cc1 408824092 GYADULMCCQGMKZ-ZRELAVNMSA-N 542.444 4.316 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 408916163 VISXVRVFZJIFRG-HRLSHZPLSA-N 565.651 4.237 30 40 KIEB CCOc1cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1cccc([N+](=O)[O-])c1 408939530 BIKMCXDLWOWSRS-AXKHWPSZSA-N 663.684 4.093 30 40 KIEB COC(=O)COc1c(I)cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1I 408967681 WQZJHXLIVPQKIB-CXUHLZMHSA-N 650.232 4.348 30 40 KIEB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)ccc1OCC#N 409329472 FWTQXTWQIDWWFC-UNOMPAQXSA-N 516.373 4.425 30 40 KIEB C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(Br)cc1 409355245 CKACZYXBWKCAOI-UHFFFAOYSA-N 500.422 4.196 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1O[C@@H](C)C(=O)OC 1531329133 FZQKJZNJJWAFFO-ZXSUQFSISA-N 529.435 4.390 30 40 KIEB O=C(O)COc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 1531385760 XQLPPOBSYGWNDE-BRJLIKDPSA-N 523.299 4.080 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@@H]2c2ccccc2OC)nc1C 102865262 MCKLEXFOAGXNKA-NHFXJNLRSA-N 508.552 4.272 30 40 KIEB C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)ccc1Cl 103012522 BPTPRXZZDCTISA-UHFFFAOYSA-N 534.059 4.224 30 40 KIEB COc1ccc(C2=NN(C(=O)COc3ccccc3C#N)[C@@](O)(C(F)(F)C(F)(F)C(F)(F)F)C2)cc1 408563272 KPSUUXLDMKQRJL-IBGZPJMESA-N 519.373 4.104 30 40 KIEB COc1cc(/C=N\Nc2nc(=Nc3cc(Cl)c(C)cc3Br)nc(N3CCOCC3)[nH]2)cc(OC)c1OC 408720120 XTSIXDCRTVWGCU-WKIKZPBSSA-N 592.882 4.070 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@@H]1c1ccc(OCC)cc1 408911208 JKWTZUXXSDMAGA-HRLSHZPLSA-N 565.651 4.237 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2cccc(C)c2)c(OC)c1 408957109 SFQGPBMXOLAMGL-AXKHWPSZSA-N 618.687 4.103 30 40 KIEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc([N+](=O)[O-])cc1OC 409029393 AIVHNMXEOROFFE-RISWYLRJSA-N 593.658 4.067 30 40 KIEB C#CCOc1c(Br)cc(Br)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OCC(=O)OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2 409034573 OGLPNYBYGPIJFB-RNECYNAXSA-N 748.446 4.286 30 40 KIEB C[C@@H](Oc1ccc([N+](=O)[O-])cc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O)C(=O)O 1531142738 WEFFDYIONNSQOI-SKBUGYKVSA-N 517.336 4.099 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1 2174124 GDJDOTNVJWNATR-AHQATDLNSA-N 583.641 4.376 30 40 KIEB N#Cc1c(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc([N+](=O)[O-])cc4)[C@H]3C2=O)sc2c1CCCC2 8741583 OSELEOGXZVQBFU-DNVJHFABSA-N 500.536 4.458 30 40 KIEB Cc1cc(C)nc(/N=C(\NC(=O)CN2C(=O)c3ccccc3C2=O)Nc2ccc(OCCc3ccccc3)cc2)n1 33354074 BVSCWABYXXHWEQ-UHFFFAOYSA-N 548.603 4.227 30 40 KIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 96295544 DONUCZRELMNQHX-RUZDIDTESA-N 505.571 4.358 30 40 KIEB COC(=O)C1=C(N)N(c2ccc(F)cc2F)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccnc1 100152214 XLDINHGEGSGGSJ-KSNOWIBYSA-N 575.568 4.115 30 40 KIEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OCC(=O)Nc1ccc(F)cc1 408911328 MYOMRLWGORPQPG-MRUKODCESA-N 518.299 4.364 30 40 KIEB C#CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc(Br)cc1OC 408940912 OQQFQWHIFPDXQA-LMSRTUJASA-N 625.541 4.369 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(/N=N/c2ccccc2)ccc1O 408958952 XODMWIWFSSKDCI-MLNRRAGTSA-N 588.621 4.328 30 40 KIEB C#CCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OCC)cc1)C(C(=O)OC(C)C)=C(C)N=2 409038793 PKFAZYYNZYZHFG-OCEWKHMESA-N 595.515 4.360 30 40 KIEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)c1O[C@H](C)C(=O)OC 409298317 WISYALNCKATYNS-GFCCVEGCSA-N 567.234 4.451 30 40 KIEB CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O 409301852 BLKXBQVTFGTVEJ-CYBMUJFWSA-N 547.362 4.323 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1O[C@@H](C)C(=O)O 409303517 HRCNJJUWYXLEAB-NSHDSACASA-N 508.756 4.118 30 40 KIEB C=CCN1C(=O)/C(=C\c2ccc(OS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)c(OC)c2)SC1=S 409342325 DFWRSZGOLJTRJX-YBFXNURJSA-N 506.583 4.067 30 40 KIEB COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2ccc3c(c2)OCCO3)C4=O)cc(OC)c1O 1082732969 JQFVMGSFEUEHTQ-OLGPUJBVSA-N 502.475 4.238 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OCC)c(OCC(=O)N2CCOCC2)cc1Br 1531312240 NBPIXAQDKOPXOL-WKULSOCRSA-N 636.341 4.393 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)C(=O)OC)c(OCC)c1 1531312364 VKGSXFWZUVBFHC-NXYZXBHKSA-N 516.392 4.333 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)N[C@@H](C)C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C 1547139766 ZZVSWVPAWFIIKX-WXNVAOFLSA-N 774.223 4.307 30 40 KIEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2[C@H]1c1ccccc1 1799525 LPZGUTKATGRYLO-ZDQFFALBSA-N 527.558 4.133 30 40 KIEB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4c(cc3C#N)CCCCC4)cc2)n1 6088835 RJZUZTYYWRUWBP-UHFFFAOYSA-N 522.656 4.161 30 40 KIEB C=CCn1/c(=N/C(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)sc2cc(S(C)(=O)=O)ccc21 100874546 REQXSLHTYWRFDW-QPLCGJKRSA-N 541.676 4.143 30 40 KIEB O=C1C(=O)N(Cc2cccnc2)[C@H](c2cccc(Br)c2)/C1=C(\O)c1ccc2c(c1)OCCO2 101100238 OHWAFJIUPCKPPE-HOGKFDNTSA-N 507.340 4.237 30 40 KIEB COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)O/N=C(\C)c2ccc3c(c2)OCO3)n1 101195542 PXRAPECJIGBTOJ-IBBHUPRXSA-N 565.526 4.421 30 40 KIEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)[C@H](C)CC)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 118918827 VLQKMOAVVQSJIR-WBKGXLAESA-N 597.797 4.442 30 40 KIEB COc1cc(OC)c(OC)cc1/C=C1/Oc2c(ccc3c2[C@H](c2cc(OC)c(O)c(OC)c2)CC(=O)O3)C1=O 253414505 XRLPDSRLDSYVAK-PKOLSWDWSA-N 534.517 4.492 30 40 KIEB COc1ccc(C2=NN(C(=O)COc3ccc([N+](=O)[O-])cc3)[C@@](O)(C(F)(F)C(F)(F)C(F)(F)F)C2)cc1 408563549 NBPGKIIKEABIPO-SFHVURJKSA-N 539.360 4.140 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1 408940398 BZRWUSWTXAQQPR-CFXZTRMJSA-N 775.553 4.308 30 40 KIEB CCOC(=O)C1=C(Nc2ccc(OCC)cc2)S/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)C1=O 409148599 YTTQIBLRXWNFLM-UQQQWYQISA-N 561.660 4.442 30 40 KIEB CCN1C(=O)/C(=C\c2ccc(Br)c([N+](=O)[O-])c2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409166541 FCGIQDCKTITGQL-UHCYRAGWSA-N 545.415 4.454 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(=O)O)c([N+](=O)[O-])c1 1531249715 UWOJMYUPFJZTQU-YSURURNPSA-N 537.754 4.409 30 40 KIEB CC(C)CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)c1 9160176 GKUZOARIBMMTET-KMRXNPHXSA-N 534.653 4.345 30 40 KIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)cc2)c(C)c1 9994294 XCEYGRBDLDOVLZ-SANMLTNESA-N 508.615 4.093 30 40 KIEB CCOCCCn1/c(=N/C(=O)c2ccc(Cl)cc2Cl)c(C#N)cc2c(=O)n3cccc(C)c3nc21 11690756 KHHNRMXZXSCOET-JBASAIQMSA-N 510.381 4.304 30 40 KIEB O=C1C(=O)N(CCCn2ccnc2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(Br)cc1 101062489 CUBRHJZPPRMEMS-YDJIHCHBSA-N 511.332 4.066 30 40 KIEB CC1(C)[C@H]2CC[C@@]1(C)/C(=N/OC[C@@H](O)CN1CCN(C[C@@H](O)CO/C=C3\C[C@H]4CC[C@]3(C)C4(C)C)CC1)C2 101102859 XBROEAXIFYTJMX-IRWAOZNISA-N 531.782 4.291 30 40 KIEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1 101317583 UHPURUXCHVWECC-KZMIKRDMSA-N 510.612 4.249 30 40 KIEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCC(=O)N1CCOCC1 409280749 BZCVSTDQIFMOPE-UHFFFAOYSA-N 642.732 4.402 30 40 KIEB COC(=O)COc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Br)cc1[N+](=O)[O-] 409283830 SBQFTVGVJCNEAC-UHFFFAOYSA-N 582.205 4.387 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OC)c(OC)c1 409302423 FVOSTAMNXQMWMA-UHFFFAOYSA-N 542.171 4.225 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OC(C)(C)C 409408479 XXRBZJDMRXSIFY-DFEHZGFQSA-N 508.356 4.008 30 40 KIEB COC(=O)[C@H](C)Oc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531124403 LJXVJPUGEKCNBV-QOWQLIIWSA-N 531.363 4.187 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1 1531258942 OZKLRXYCCUUKMJ-JBCPZZPVSA-N 606.861 4.354 30 40 KIEB CCOC(=O)[C@@H](C)Oc1c(OC)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 1531384666 KWIRNJUROVFOPH-TXMABLNQSA-N 516.510 4.193 30 40 KIEB Cc1c(/C=C2\SC(=S)N(Cc3ccccc3Cl)C2=O)c(N2CCSCC2)n(C)c(=O)c1C#N 2423171 GFLUGBBXNQBERA-ODLFYWEKSA-N 517.101 4.173 30 40 KIEB Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(C(C)(C)C)cc1 8835851 HJUJFLRKRJJIRB-SANMLTNESA-N 516.642 4.241 30 40 KIEB Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccco2)cc1 9312443 YNARGLJZKUFZIT-HHHXNRCGSA-N 516.594 4.468 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1 9994135 KKHDXTDRTIDLNZ-HHHXNRCGSA-N 520.626 4.259 30 40 KIEB CCc1ccc(S(=O)(=O)/N=C2/S[C@H](CC(=O)Nc3cccc(OC)c3)C(=O)N2c2ccccc2)cc1 16754823 FVYZBOPGDRLZHB-ZKZPFDSASA-N 523.636 4.480 30 40 KIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Br)cc2)c(C)c1 98047036 ODSDRLPXBJXOPD-XMMPIXPASA-N 543.458 4.457 30 40 KIEB COc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)O/N=C(\C)c3ccncc3)n2)cc1OC 101195631 ZUIMEEFNDKLYCB-IBBHUPRXSA-N 552.531 4.096 30 40 KIEB CCOc1cc(Br)c(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OCC 101311137 LNYZCBZWJCRODX-AFNQKOGSSA-N 539.473 4.162 30 40 KIEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 101311404 HBLHONRIEKOWRK-LKPYKVMKSA-N 504.939 4.039 30 40 KIEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OCC 109051967 SQKDYOAGVLRUAG-SJJVXOANSA-N 551.064 4.251 30 40 KIEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(O)c(I)c2)C1=O 409004901 CBNCAGGASYLICA-BOPFTXTBSA-N 535.359 4.167 30 40 KIEB C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccc(Cl)cc1)C(C(=O)N(CC)CC)=C(C)N=2 409103827 WZNYZMSPYVEYAT-LBKCIFGTSA-N 522.070 4.322 30 40 KIEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1F 409301213 AGUVETORCGVSCC-UHFFFAOYSA-N 584.358 4.423 30 40 KIEB NC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O 409307166 RUNTZOXXDRMDCJ-UHFFFAOYSA-N 517.885 4.118 30 40 KIEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 3291764 RIJKNPCWQSWRSG-UHFFFAOYSA-N 518.378 4.139 30 40 KIEB CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1 8827752 ZYUZKSIROYUDOT-SANMLTNESA-N 520.626 4.056 30 40 KIEB COc1ccc(/C(C)=N/N=C2\NC(=O)C[C@@H](C(=O)Nc3ccc(Cl)cc3)S2)cc1Br 9008356 IFGZBNKACBBNAN-XMQIJXBMSA-N 509.813 4.452 30 40 KIEB O=C(C[C@@H]1S/C(=N\c2ccccc2)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1ccc(C(=O)O)cc1 9846311 SDAPCQIFWLJZGZ-UGSMRDLSSA-N 503.536 4.274 30 40 KIEB O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc(Br)c1)c1ccc2c(c1)OCCO2 38139806 ULYISGGDROTNDR-JOCHJYFZSA-N 524.371 4.085 30 40 KIEB CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1OCC 102591325 QCNOOUDBLWIRNH-CZNAVJSXSA-N 524.614 4.019 30 40 KIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1Cl 102860927 FGTSPTGASLJAAB-ZHHPLPSFSA-N 502.995 4.129 30 40 KIEB N#Cc1ccccc1COc1ccc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1I 408692294 JFSGYTBGPITAFW-YBFXNURJSA-N 541.345 4.146 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC 408770322 WERWJAIVSSEACU-LAUBZIAYSA-N 567.667 4.456 30 40 KIEB COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(Cl)ccc4OCC#N)c(=O)n32)c1 408773293 HWSNDTBPPAOGPN-DBXPASCUSA-N 571.058 4.438 30 40 KIEB C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Br)cc3)c(I)c2)C(=O)NC1=S 408902403 IMXBSEQOFJODAF-MHWRWJLKSA-N 583.245 4.445 30 40 KIEB C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cc1I 409095938 BWJOHBGEMSMFMH-DEDYPNTBSA-N 562.385 4.377 30 40 KIEB CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1 409279312 IEMPRFNTIHVCOM-UHFFFAOYSA-N 627.610 4.245 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@H](C)C(=O)OC)cc1Br 409293558 YXLCKDOKYIIZFR-GFCCVEGCSA-N 567.234 4.315 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409359369 NKNMXVGYILPGMP-QHCPKHFHSA-N 521.643 4.417 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1OCC(=O)OC 1531340553 IBPLYGJAQCPBMM-PBEVGHANSA-N 515.408 4.173 30 40 KIEB O=C(COc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl)N1CCOCC1 1531383347 GFLYFGWNJLHFNF-OKCVXOCRSA-N 537.403 4.490 30 40 KIEB COc1cccc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(Cc3ccc(OC)c(OC)c3)C3=C2C(=O)CC(C)(C)C3)c1 2403856 JKSIPBCNPIVJFF-MHZLTWQESA-N 546.542 4.429 30 40 KIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1Cl 13646163 AHZQJTKOVCBWBS-HSZRJFAPSA-N 502.995 4.286 30 40 KIEB NC(=S)Nc1ccc(/N=C/c2cc(I)cc(I)c2O)cc1 100326018 DKCDFKUAFHZWOI-CNHKJKLMSA-N 523.137 4.008 30 40 KIEB C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)sc2c3ccccc3ccc21 100910159 AGTNNCRDQPEOOC-KOGKOHGJSA-N 519.648 4.028 30 40 KIEB C=CCNc1c(O)cc2c(O)c1C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C/C=C(\C)C(=O)N2 101773919 OAKGNIRUXAZDQF-HTLBVUBBSA-N 587.714 4.156 30 40 KIEB in-man COc1cc([C@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCN(C)C)ccc1O 102711490 HIXCQQXXOCISKM-ONQGDUAMSA-N 516.594 4.272 30 40 KIEB COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1 102894962 KDQAZTACHMYNLI-YFFBQLFZSA-N 532.574 4.390 30 40 KIEB COc1cccc(/C=N\Nc2nc(=Nc3cc(Cl)c(C)cc3Br)nc(N3CCOCC3)[nH]2)c1 408719318 LCKFBEOIGIAHCC-MXAYSNPKSA-N 532.830 4.053 30 40 KIEB C=CCc1cc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(N)=O 409324669 UTGQVZDFOURNCD-UHFFFAOYSA-N 541.446 4.375 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 409357298 IHMJCYXRCZLZLZ-UHFFFAOYSA-N 520.398 4.130 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCC(=O)Nc1ccccc1C 409404822 MIQDNIUBWUOHQT-BYIOMEFUSA-N 599.425 4.157 30 40 KIEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCCOc3ccccc3C)cc2)o1 9046731 IHHVOZJGXVXLPG-CZNAVJSXSA-N 504.583 4.338 30 40 KIEB COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1OC 9470963 JMAWIFHWWFLBAX-SANMLTNESA-N 501.535 4.296 30 40 KIEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OCC)CCN(C(=O)OCC)C3)cc1 97963540 DAWQJCFUDHGDFH-UHFFFAOYSA-N 561.682 4.054 30 40 KIEB COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)c1C 102925633 NWGRAIGGLKPLQT-QOJBNDRUSA-N 508.402 4.098 30 40 KIEB COC[C@H](C)N1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N\c1ccc(Cl)cc1 102961722 LYTDABXKTBYOOJ-NCJDRBFGSA-N 506.968 4.252 30 40 KIEB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccccc3Sc3ccccc3C#N)CC2)c(C)c1 103098751 KYEAYKHIQSOWQQ-UHFFFAOYSA-N 549.674 4.016 30 40 KIEB C=CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OC)cc1)C(C(=O)OCC)=C(C)N=2 137832895 QMAHDYLGJUUZMV-DLBLZJNESA-N 525.026 4.025 30 40 KIEB COc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](C(=O)O)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)c(C)c1C 212440088 LNVHMIGZISCVKC-HHHXNRCGSA-N 622.744 4.328 30 40 KIEB Cc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c(C)n1-c1ccc(I)cc1 408592653 ZYMGFGMYHPOFAD-KJECIWMJSA-N 511.363 4.086 30 40 KIEB C#CCOc1c(I)cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1OC 408897813 OKWROTNWGGZSTK-UHFFFAOYSA-N 504.320 4.440 30 40 KIEB CCCOc1c(I)cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC 408935954 FGMUMIOPHFBBCG-GRSHGNNSSA-N 500.249 4.351 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1OCC(=O)OCC 1531329094 APRZBRBFLRIFIY-VULFUBBASA-N 516.392 4.334 30 40 KIEB COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)c1C 8934766 BZFNYIHTPZQECO-VWLOTQADSA-N 537.657 4.016 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1 9994136 KKHDXTDRTIDLNZ-MHZLTWQESA-N 520.626 4.259 30 40 KIEB COc1ccc(CCNc2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 14358802 KLKFVIQXJAOPBL-VWLOTQADSA-N 515.595 4.290 30 40 KIEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)cc1 15880219 FPDSMWCOWOYTHQ-UHFFFAOYSA-N 508.669 4.316 30 40 KIEB COc1ccc(N(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 226057004 YVWALRFKTOXNBB-UHFFFAOYSA-N 505.596 4.401 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCc1ccccc1 408726073 RVZZVRGSOICJIE-XAACISSWSA-N 528.346 4.020 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cn(Cc2ccccc2F)c2ccccc12 408958503 WBHLMEOLQYNZKY-NGKRXKQJSA-N 615.662 4.349 30 40 KIEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1Br 409041218 JEPWHTVKGDDJDD-OQLLNIDSSA-N 564.186 4.229 30 40 KIEB COC(=O)COc1c(OC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c1Cl 409280789 JWJHWBDRSYFWQU-UHFFFAOYSA-N 573.625 4.326 30 40 KIEB Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Br)cc2)cnn1-c1ccccc1 9270416 XYBXSFNIDOAUNS-HSZRJFAPSA-N 523.431 4.473 30 40 KIEB CCNC(=O)[C@@H]1CC(=O)N(Cc2cc(F)c(F)c(F)c2F)/C(=N/c2ccc(C(=O)OCC)cc2)S1 9763265 HOQOWFWGFZCILZ-MOIGBAQBSA-N 511.497 4.078 30 40 KIEB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)N2/C(=N/Cc3ccccc3)SCC2(C)C)C(C)C)c1 97981256 MZCQHBHXRZSTMK-HZVWYJMBSA-N 558.770 4.382 30 40 KIEB O=C1C(=C2N[C@@H](c3ccccn3)[C@@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@@H]23)C(=O)c2ccccc21 100326810 PCYADXLCGQXVPN-SBHAEUEKSA-N 504.329 4.172 30 40 KIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1Cl 102491713 XWIXCVNCRCPOPG-MOBKVPTQSA-N 510.934 4.355 30 40 KIEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OCCC)cc2)cc1 102499804 LBJXNBDPGTWMQZ-ONQGDUAMSA-N 522.642 4.408 30 40 KIEB Cc1ccc(S(=O)(=O)OC[C@@H]2[C@@H]3C4C5[C@H]6C=C[C@H]5[C@@H]([C@@H]36)[C@H]4[C@H]2COS(=O)(=O)c2ccc(C)cc2)cc1 104292719 CJGTVVIGBLZSFQ-VMDLQPOSSA-N 526.676 4.200 30 40 KIEB CCOc1cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccc(C)cc1 408939262 BBNGTGISIGDYLV-FCBIFXJOSA-N 632.714 4.493 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2ccc(Cl)cc2)o1 408959412 ZOPBOIJGXMBXND-AAGWNSTHSA-N 569.014 4.121 30 40 KIEB COc1cc([C@@H]2CC(=O)NC3=C2C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)ccc1OCc1nccn1C 524729429 TVIHOQHCZMZNEV-RPPAHSPXSA-N 608.047 4.159 30 40 KIEB biogenic COc1cc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)cc(OC)c1O 959852 UKPFJRCEGUZINB-FQEVSTJZSA-N 509.559 4.489 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1cccc(OC)c1OC 2731707 ALMHLXIUGNCDQK-HFJWLAOPSA-N 507.583 4.264 30 40 KIEB O=C1/C(=N\Nc2ccc(I)cc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1 9136864 FSFKMDFLSGUFLN-GFMRDNFCSA-N 511.279 4.418 30 40 KIEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccco3)cc2)c1 9243986 UZDRZPPRQNCPQT-SANMLTNESA-N 502.567 4.078 30 40 KIEB COc1ccc(OC)c(N/C(=N/S(=O)(=O)c2ccc(Br)cc2)Nc2nc(C)cc(C)n2)c1 20636361 LWWIICACLMDKSC-UHFFFAOYSA-N 520.409 4.142 30 40 KIEB COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(Br)c2)c1C 53291008 MFEMUKOXXBITFF-NRFANRHFSA-N 541.402 4.046 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(OC)c(OC)c2)nc1C 98046568 GSIYOFKLLWFANO-QFIPXVFZSA-N 566.588 4.200 30 40 KIEB Cc1ccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C 101318334 JJRMZFLTMJJAGP-KLAQZQFJSA-N 543.711 4.041 30 40 KIEB CN1C(=O)/C(=C/c2ccccc2I)SC1=Nc1ccc(N2CCOCC2)cc1 408550774 JWKYIESFYSBWIB-VXMHBOQLSA-N 505.381 4.362 30 40 KIEB C#CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)cc1OC 408897348 IYZBKXCGHXHAGN-DHDCSXOGSA-N 548.187 4.207 30 40 KIEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C(=O)NC1=S 408903644 VHHZTYBFYPELFB-OVCLIPMQSA-N 536.791 4.402 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)ccc1OCc1ccc(C#N)cc1 408947431 JHQIKZWXHZQVJE-UJAGWRAFSA-N 678.540 4.420 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2ccc(Cl)cc2)o1 408959414 ZOPBOIJGXMBXND-IRFUYVAMSA-N 569.014 4.121 30 40 KIEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@H]1c1ccccc1OC 409098849 MINJQQUODILSHB-RGFRMHDHSA-N 552.656 4.244 30 40 KIEB NC(=O)COc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1Cl 409280371 BDWSMDSKXIMILG-UHFFFAOYSA-N 500.864 4.482 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OCC(=O)N2CCOCC2)cc1Br 409323264 NBPIXAQDKOPXOL-UHFFFAOYSA-N 636.341 4.393 30 40 KIEB O=C(O)COc1c(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409402195 DLANSGQRONPFBE-UHFFFAOYSA-N 523.299 4.080 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 102499193 JHZWSZGATINKFN-MRJHHRETSA-N 510.568 4.421 30 40 KIEB C/C(=N\Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-])c1ccc(S(=O)(=O)N2CCCC2)cc1 102983476 KEWPUTRGSAZOEL-XIEYBQDHSA-N 543.627 4.016 30 40 KIEB COc1ccc2c(c1)[n+]([O-])c(C(=O)C/C(=N\OCCCc1ccccc1)C(=O)NC13CC4CC(CC(C4)C1)C3)c(C)[n+]2[O-] 104285318 URFXYOWSZSPHDX-ROMHNNFLSA-N 586.689 4.087 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC 105516233 QLBGQSJTXYWBIH-ITNPZBTBSA-N 595.677 4.266 30 40 KIEB COc1cc(/C=N/NS(=O)(=O)c2ccc3c(c2)OCCO3)cc(Br)c1OCc1ccc(C)cc1 408839967 DUTPEUVDTHLZDH-VULFUBBASA-N 547.427 4.429 30 40 KIEB CCN1C(=O)/C(=C\c2cc(I)c(OCC(=O)O)c(OC)c2)S/C1=N\c1ccc(C(=O)OC)cc1 408907393 MZKZCJNUSWCNQJ-QGMASGCISA-N 596.399 4.174 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccccc2C#N)c(Br)c1 408946316 INNMIGLSIWAZNP-MCZUBNKPSA-N 678.540 4.420 30 40 KIEB O=C(Cn1cc(/C=C2\SC(=Nc3ccccc3)N(C[C@H]3CCCO3)C2=O)c2ccccc21)N1CCOCC1 408962768 USHMKHLRXKDALX-GOJYDUKSSA-N 530.650 4.283 30 40 KIEB Cc1ccc(S(=O)(=O)Oc2ccccc2C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1 409071561 HGNZLNKSKVZAHY-UHFFFAOYSA-N 521.591 4.261 30 40 KIEB CC(C)Oc1c(I)cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1I 409364238 NRSZFRYBXADIDT-OLUSSDDGSA-N 602.210 4.070 30 40 KIEB O=C(COc1ccc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1Br)N1CCOCC1 409379239 VZSKYUJRTLUFKJ-GATIEOLUSA-N 531.285 4.060 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1OCC(=O)OCC 1531268822 DJOLFMGWISIUQF-VULFUBBASA-N 515.408 4.002 30 40 KIEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)N[C@H]2CCCc3ccccc32)c1 3355070 INRBTKFVCLOSDK-SANMLTNESA-N 504.608 4.419 30 40 KIEB C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccc3c(c1)OCO3)C(C(=O)OCC)=C(c1ccccc1)N=2 8437836 YJKAGXXEYNUWKO-FJSZTYFPSA-N 566.635 4.229 30 40 KIEB C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)OCC)[C@@H](O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C 70671702 IQENTYZAPUXXJH-FEXNLGQWSA-N 576.734 4.468 30 40 KIEB biogenic Cc1cc(C)cc(OCCOc2ccc(Br)cc2/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c1 97957888 JVGLPFYBQUALPU-AJBULDERSA-N 611.541 4.433 30 40 KIEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC 97967144 RZYLFOMIWJCGBC-ONOMSOESSA-N 564.679 4.498 30 40 KIEB O=C(C[C@H]1S/C(=N/c2ccccc2)NC1=O)Nc1cccc(NC(=O)C[C@H]2S/C(=N/c3ccccc3)NC2=O)c1 100951603 LPXBDVWFAPEXJX-FGZHOGPDSA-N 572.672 4.182 30 40 KIEB Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)CCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 101313203 CELIYUMDELYSFX-MQJFURQDSA-N 507.475 4.300 30 40 KIEB CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)cc1OCC 102888166 OEGZKXCQMBXKEL-IUKMQXEJSA-N 511.571 4.104 30 40 KIEB CO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1 150387306 XCEGUTWMPWMSTK-FVXJUOQQSA-N 810.943 4.319 30 40 KIEB Cc1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1C 245228945 JJRMZFLTMJJAGP-RZTJKMANSA-N 543.711 4.041 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(OCc2ccc(C(=O)O)cc2)c(OCC)c1 408945542 HSWMLAFWRNFSRZ-OCAWQVEHSA-N 788.592 4.488 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OCc2ccccc2Cl)c1 408959013 XWLNKLMUFJNVGU-NJAOJLFESA-N 609.079 4.440 30 40 KIEB CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccc(OCC#N)c(OC)c3)c2=O)=N1 409033911 MIEIVWHEGPUINZ-KMBIYUNPSA-N 582.078 4.151 30 40 KIEB C=CCN1C(=O)N/C(=C/c2cc(I)c(OCc3ccc([N+](=O)[O-])cc3)c(OCC)c2)C1=O 409124574 BQSCHMZCHYUARB-WOJGMQOQSA-N 549.321 4.256 30 40 KIEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)c(Br)c3)S2)cc1 409383447 VGEWXTGHEZPANR-STZFKDTASA-N 530.444 4.141 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1O[C@@H](C)C(=O)OC 1531292352 NHIVHQVTOBSFLL-IXORVSQSSA-N 515.408 4.000 30 40 KIEB CCOc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2cc(OC)ccc2OC)C(=O)N1C[C@@H]1CCCO1 15911580 JKSHDVCCBXCSMZ-CWHVSTADSA-N 513.616 4.242 30 40 KIEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)c1 33668410 FICHISQHSFUQQC-UHFFFAOYSA-N 510.524 4.200 30 40 KIEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 102644057 RUJFDJFCVACWIU-QOISPNJLSA-N 554.643 4.343 30 40 KIEB C=CCN(CC=C)C(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCCCC1 103126853 JBSDOFSTKXLVGU-UHFFFAOYSA-N 559.758 4.154 30 40 KIEB N#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1I 408782132 WCWIMRCPHJUXNU-NTUHNPAUSA-N 633.567 4.118 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cn(Cc2ccccc2F)c2ccccc12 408958502 WBHLMEOLQYNZKY-CBSHNWSOSA-N 615.662 4.349 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@@H]1c1ccc(C)cc1 409005634 FVFPWZAXNRYUDA-LMSRTUJASA-N 509.587 4.238 30 40 KIEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1 409134099 OUQWLUJFRDYGKA-LFVJCYFKSA-N 567.620 4.196 30 40 KIEB C#CCOc1c(I)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1I 409221261 NQVITKSZXDRKSJ-XDHOZWIPSA-N 655.230 4.002 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)O)c(OC)c1 409318095 SWFGPHZOMUTHLT-CYBMUJFWSA-N 518.364 4.035 30 40 KIEB CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(CC)CC)c1 9460792 OLHLDMQOASHVLC-CJJGVWJISA-N 508.615 4.400 30 40 KIEB Cc1ccccc1NC(=O)C[C@@H]1S/C(=N/S(=O)(=O)c2ccc(F)cc2)N(C2CCCCC2)C1=O 33367904 QDQQFLJPYFCVFI-BPMVYWJCSA-N 503.621 4.484 30 40 KIEB COc1cc(OC)c(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl 101310308 FYHGROIWJDFOFD-APGKXFRPSA-N 610.154 4.095 30 40 KIEB COc1ccccc1[C@@H]1[C@]2(C#N)CN(C3CCCC3)C[C@]1(C#N)C1=NCN(C3CCCC3)CN1C2=S 101463963 ZGGYDPSTKNDRMF-WIRXVTQYSA-N 502.688 4.272 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(OC)c(OCc2cccc([N+](=O)[O-])c2)cc1Br 408946868 IVLGZNBNYRMHRV-LNQPGTJDSA-N 728.553 4.465 30 40 KIEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c(Cl)c1 409292685 FOWOIHMECSHTRA-UHFFFAOYSA-N 561.864 4.230 30 40 KIEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1 409340805 BGSRSRDESCASSJ-UHFFFAOYSA-N 525.315 4.243 30 40 KIEB CC1(C)Cc2c(C#N)c(SCC(=O)Nc3ccc(Cl)cc3Cl)nc(N3CCNCC3)c2CO1 9530886 AFKUFKFUHCTTLT-UHFFFAOYSA-N 506.459 4.252 30 40 KIEB CCOC(=O)c1cc(/C=N/Nc2nc3ccccc3n2C)c(O)c(/C=N/Nc2nc3ccccc3n2C)c1 85397614 ICTRMPUKTWUEPL-QSXCDPBRSA-N 510.558 4.234 30 40 KIEB COC(=O)[C@@H](/C(=N\N)C(=O)Nc1cc(Cl)c(Cl)cc1Cl)c1nc2ccc(Cl)cc2nc1O 104297308 HBHZLDRKDHJHNJ-YFCOEHSZSA-N 517.156 4.159 30 40 KIEB CC(N[C@@H](CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)=C1C(=O)CC(C)(C)CC1=O 104840840 QQAYVXWGMLKFLN-QHCPKHFHSA-N 504.583 4.190 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 408946859 IUANXMPRNOIKNW-YRMQJCIVSA-N 775.553 4.308 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc(C(=O)O)cc2)c(Br)c1 408957849 UJSSWTMLNPPXLR-KKVRIENKSA-N 697.539 4.247 30 40 KIEB COc1cc([C@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC 408991085 YZJYZTZZQZKHFK-JXXQQCOQSA-N 504.543 4.388 30 40 KIEB COc1cc(C=Nn2c(-c3ccco3)nc3ccccc3c2=O)ccc1OC(=O)c1ccc2c(c1)OCO2 409128423 FOIGYUMQYDDGON-UHFFFAOYSA-N 509.474 4.495 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)OC)c(OC)c1 409287790 ZHRWEEQAMCCNSM-UHFFFAOYSA-N 567.234 4.317 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)ccc1O 409335606 KQFUSCSWXQOXEL-XPCGLTFESA-N 509.027 4.274 30 40 KIEB COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2c(Cl)nc3sccn23)cc1 12523945 MVFUTNAGVKTVJX-SRZZPIQSSA-N 506.953 4.213 30 40 KIEB N#C/C(C(=O)Nc1ccc(F)cc1)=c1/s/c(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)n1-c1ccccc1 100989056 LEAHGGIOWGFTEU-MJHDJXAISA-N 552.543 4.348 30 40 KIEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)ccc1OCC(C)C 102175314 HRQBFAOABPKLHU-CZNAVJSXSA-N 510.606 4.313 30 40 KIEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccc(Br)c3)ccc2O1 102649267 BUPVPGAMGRWYIB-LEQIOXTRSA-N 522.399 4.481 30 40 KIEB COC(=O)/C(=N\Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OC)c1nc2ccccc2[nH]1 102949453 DCFMTYBECUXRLC-HFTWOUSFSA-N 513.963 4.015 30 40 KIEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 118918826 BKHSYWHGMBELFG-ZEVMPHBKSA-N 597.797 4.442 30 40 KIEB O=C(O)COc1c(I)cc(/C=C2\SC(=Nc3ccc(F)cc3)NC2=O)cc1I 408775004 FBUSDJOIUCDHHS-AUWJEWJLSA-N 624.169 4.390 30 40 KIEB C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC 408834983 XPGQONMHXDCOQK-OWXSRONMSA-N 551.064 4.171 30 40 KIEB C#CCOc1cc(Br)c(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC 409048849 PFPJHVGWIOPODR-UPWSPCOFSA-N 655.567 4.377 30 40 KIEB CCOC(=O)[C@@H](C)Oc1cc(Br)c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC 409295512 OTRUQYMUNRTFGX-GFCCVEGCSA-N 567.234 4.451 30 40 KIEB CCOC(=O)COc1ccc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409322428 XBFRDHRFWFGTPB-CQSZACIVSA-N 531.363 4.405 30 40 KIEB CCNC(=S)N/N=C/c1ccc(OCc2ccc(I)cc2)c(Br)c1 409373428 SGYFAOIINJDRFE-UFFVCSGVSA-N 518.218 4.451 30 40 KIEB CCOc1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(N)=O 1531296534 BYBFKVSTPMGEDM-VHAYKOJPSA-N 627.277 4.422 30 40 KIEB CC1(C)C[C@@H]2C[C@@](C)(CN2S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3sccc3C#N)c2)C1 13128879 JRSDGWVTTINWSM-HOYKHHGWSA-N 501.630 4.005 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 101304314 QSTSVKQDVFYMAS-XYWJIMBVSA-N 564.129 4.073 30 40 KIEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccc(F)cc3)cc2)c1 102728297 YRPMJABNNWXFPG-TXTDGAROSA-N 530.596 4.467 30 40 KIEB CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1 102868041 VRFHCAARFKMUIB-JBCNATCCSA-N 536.562 4.034 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1OCC 408824211 GIAOPEHRJCEQIZ-OGRZUZBBSA-N 532.662 4.243 30 40 KIEB CCOC(=O)c1ccc(N=C2NC(=O)/C(=C/c3ccc(Sc4nnnn4-c4ccccc4)o3)S2)cc1 408992450 SANHNLVHSGFJNX-RGEXLXHISA-N 518.580 4.475 30 40 KIEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc([N+](=O)[O-])ccc3OCC(=O)O)cc12 409279377 HGMULZJUJKGHDU-UHFFFAOYSA-N 514.450 4.072 30 40 KIEB CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Br 409287168 SQEIABZHAYBTEJ-GFCCVEGCSA-N 537.208 4.443 30 40 KIEB COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1O[C@H](C)C(=O)O 409308968 ZRGZMVLROBBEJT-CYBMUJFWSA-N 502.365 4.199 30 40 KIEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NC[C@@H](O)c5ccc(C)nc5)CC[C@]4(C)[C@H]3CC[C@@]21C 12660419 DOWDVINPHQCBPO-QHJUMTTOSA-N 519.686 4.239 30 40 KIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 16805734 PNLKJSHDYGCYGS-VWLOTQADSA-N 524.614 4.197 30 40 KIEB CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 32502701 JJNURKGBINSCLM-AHFSYRQFSA-N 511.713 4.403 30 40 KIEB COc1ccc(CCNC(=O)c2c(N)n(/N=C/c3cc(OC)c(OC)c(OC)c3)c3nc4ccccc4nc23)cc1 97961817 NXLAFZRLEGYEAX-ATZGPIRCSA-N 554.607 4.056 30 40 KIEB Cc1ccc(/N=C2/S[C@@H](CC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)C(=O)N2CCN2CCOCC2)c(C)c1 97982008 FMEDULDTRUOVGP-FPCFPJRVSA-N 546.049 4.158 30 40 KIEB COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2ccnc2)c(OC)c1 100616145 ORAHJGASSFUPIE-QFIPXVFZSA-N 526.387 4.331 30 40 KIEB Cc1ccc(-c2nnc(S)n2/N=C\c2cc(I)cc(I)c2O)cc1 100858655 CLEYHBWYKFYYAD-UWVJOHFNSA-N 562.174 4.339 30 40 KIEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(OCc2ccccc2)c1 102896810 JVOAKXUWGRVAGW-DFXXOVSGSA-N 528.605 4.410 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OCC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 105517677 ZFHJRPHFNOZGRI-RBYDNKHHSA-N 623.687 4.376 30 40 KIEB COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 118918747 NKRULBMECTXIEI-PCVCDRLXSA-N 583.682 4.197 30 40 KIEB COc1ccc(C(=O)OCC2=C[C@@H]3[C@H]4OCO[C@@]4(C(C)=O)C[C@@H](C)[C@]3(OCc3ccccc3)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)c(O)c1 390822374 OQEDYSMITQNOAB-JWPKDVKXSA-N 618.679 4.076 30 40 KIEB COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(Cl)c(OCC#N)c(OC)c4)c(=O)n32)c1 408773725 SYVNDTNLPBJTFH-ZGOFBEGVSA-N 601.084 4.447 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCc2cccc([N+](=O)[O-])c2)c(OC)c1 408959343 ZIYMXFANDJSRCA-RMTYXQARSA-N 684.102 4.356 30 40 KIEB CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccc(OCC#N)cc3)c2=O)=N1 409038864 FTQPVSYBJHVELG-XXMKCSCWSA-N 552.052 4.143 30 40 KIEB C#CCOc1c(I)cc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc1OCC 409087421 YQJQHRBVEINEAR-AQTBWJFISA-N 524.424 4.434 30 40 KIEB NC(=O)COc1c(Cl)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409301143 ZXFMFCBZPOBVTR-UHFFFAOYSA-N 517.885 4.118 30 40 KIEB Cc1ccc(COc2ccc(C=Nn3c(O)nc4ccccc4c3=O)cc2I)cc1 409353029 XWYJUKVTMUSMSR-UHFFFAOYSA-N 511.319 4.476 30 40 KIEB N#Cc1ccccc1COc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1Br 409369115 CUPLHXOPXOZVCA-DNDXWANTSA-N 502.368 4.287 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)[C@H]1c1cc2cccc3c2n(c1=O)CC3 524731029 HOANQUZKYJENSE-LGAJYOLISA-N 617.054 4.239 30 40 KIEB biogenic CCOC(=O)[C@](NC(=O)c1ccccc1F)(Nc1nc2ccccc2nc1C(F)(F)F)C(F)(F)F 5225863 MXLIPTHRSOTWRZ-LJQANCHMSA-N 504.362 4.451 30 40 KIEB biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(Br)c(OCC)c(OC)c1 49605162 OPFDPTMHNSIUPF-FOPRYUNUSA-N 536.419 4.033 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(Br)c(OCC)c(OC)c1 49605163 OPFDPTMHNSIUPF-OACQNMCBSA-N 536.419 4.033 30 40 KIEB CCOc1ccc(CCNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1OCC 98000348 WCGCVXRSLMAXMW-SANMLTNESA-N 622.726 4.444 30 40 KIEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)c1C 102537922 PZWGKNVIENLPHI-UVDRRRQGSA-N 509.647 4.479 30 40 KIEB CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)cc1OCC 102891313 AIQOJTSJBFBIBE-CZNAVJSXSA-N 525.598 4.494 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccc(C#N)cc3)c(=O)n2[C@H]1c1ccccc1OC 408920508 JMIFDOYDSQNLRM-PKYOQBLNSA-N 565.651 4.258 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(OCc2ccc(C(=O)O)cc2)c(OCC)c1 408945538 HSWMLAFWRNFSRZ-JKFHCYMESA-N 788.592 4.488 30 40 KIEB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3ccccc3OCc3ccccc3C#N)c2=O)=N1 409030493 DNUVXMDLFWAZQP-RGFRMHDHSA-N 535.625 4.249 30 40 KIEB C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc24)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC 409104819 FSJNGXOYPWMMGC-YOWYGEOISA-N 595.721 4.286 30 40 KIEB CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC#N)c(OC)c3)C2=O)ccc1Cl 409169835 SCRBDWGBTAPVQQ-JAIQZWGSSA-N 529.958 4.103 30 40 KIEB O=C(COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Cl)N1CCOCC1 409281291 NKRXUXAIGHYIQN-UHFFFAOYSA-N 509.006 4.217 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)N2CCOCC2)c(Br)c1 409285559 OEVSREZNOMBVER-UHFFFAOYSA-N 657.157 4.366 30 40 KIEB O=C(O)c1cccc(COc2c(I)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2I)c1 409407379 TYORFPFNKQHRGL-HZVDNRATSA-N 668.225 4.314 30 40 KIEB C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCC(=O)Nc1ccc(Cl)cc1 409407543 UMGRTCADLFAKJN-AMIJONBRSA-N 519.985 4.236 30 40 KIEB CCOc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccco1 6089731 UGJKLFDXDHGSRK-MTDXEUNCSA-N 529.557 4.109 30 40 KIEB C=CCOc1ccccc1C(=O)[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccccc12 61999382 KHDGNTYDUOOJBC-CBVMVLCFSA-N 505.574 4.266 30 40 KIEB biogenic COc1cccc(/C=C2\Oc3c(CN4CCN(Cc5ccc6c(c5)OCO6)CC4)c(O)cc(C)c3C2=O)c1OC 71388992 YZBVBPPSWUGJAP-DICXZTSXSA-N 544.604 4.381 30 40 KIEB C=CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)s1 225861326 ZOTDVFNECRJVIT-UHFFFAOYSA-N 507.490 4.304 30 40 KIEB C[C@@H]1O[C@H](O[C@H]2CC[C@]3(/C=N/CCc4ccc(F)cc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@@H]1O 253500030 UGHBHGHMKLPTQY-ZZGBOVJFSA-N 655.804 4.033 30 40 KIEB biogenic Cc1cc(N2C(=O)NC(=O)/C(=C\c3cc(Br)ccc3OCC#N)C2=O)ccc1Br 408763457 FLKGCONRUSLVBW-XNTDXEJSSA-N 519.149 4.089 30 40 KIEB Cc1ccc(N2C(=O)[C@H](/C=C3/SC(=Nc4cccc(Cl)c4Cl)NC3=O)C(=O)NC2=S)cc1C 408785638 ADNNCTCTWLLWPD-BPKVKKHESA-N 519.435 4.409 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC#N)c(Cl)c3)c(=O)n2[C@H]1c1ccc(C)cc1 408834468 VBALQNWGLQWBFD-IMEWXKHHSA-N 542.444 4.316 30 40 KIEB C=CCOc1c(Cl)cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1Cl 408939144 AZHYSMZROQAVTF-ADODYWCFSA-N 593.464 4.079 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(OCc2cccc([N+](=O)[O-])c2)c(OC)c1 408957920 UOSNHYYGYFXJGJ-CFXZTRMJSA-N 775.553 4.308 30 40 KIEB CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3cccc(OCC#N)c3)c2=O)=N1 409038378 VDNIDQWNOGGHFQ-XXMKCSCWSA-N 552.052 4.143 30 40 KIEB COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC(=O)O)c(OC)c2)C2=C1CC(C)(C)CC2=O 409074211 YQTWMVHEYOVNGR-UHFFFAOYSA-N 511.615 4.491 30 40 KIEB C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OCC)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409082873 TZTPBJKRBWLIMI-UHFFFAOYSA-N 505.405 4.283 30 40 KIEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)c(OCC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc([N+](=O)[O-])cc1OC 409088478 JVNFRBDYHHOVLU-WYLTYJJASA-N 688.553 4.450 30 40 KIEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC 409102938 WURYKOQHENOQAD-OGRZUZBBSA-N 552.096 4.330 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)[C@@H]1c1ccc(O)cc1 524730284 DFDXHUMZWUQPBZ-KITRLILYSA-N 539.968 4.074 30 40 KIEB biogenic COc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1O 29748146 WMTXUNDSEIEXRZ-OWWADGOUSA-N 540.594 4.454 30 40 KIEB C=CCn1c(=O)/c(=C2/C=Cc3cc(C)ccc3N2CC)s/c1=C1/C(=O)N(c2ccc(Cl)cc2)N=C1C 100509386 UCSIXIBPHIAMFF-FDOHSFPPSA-N 517.054 4.293 30 40 KIEB COc1ccc(Cl)cc1N1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 101307645 LKCGTIWRCYNPNR-BHIAPFDXSA-N 580.128 4.086 30 40 KIEB C=CCN1C(=O)/C(=C/c2cc(OCC)c(OCc3cccc([N+](=O)[O-])c3)cc2Br)C(=O)NC1=S 408901210 CBUYENIUICCGCA-LICLKQGHSA-N 546.399 4.148 30 40 KIEB COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(=O)N1CCOCC1 1531186236 IOEZORQQUXSUPG-NUJZUDFISA-N 636.341 4.347 30 40 KIEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1Cl 9328213 BHUUVKDNJOWCGP-OAQYLSRUSA-N 514.918 4.454 30 40 KIEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(OCC)c1OCC(=O)OC 12411411 MMJFLSPZWBGAQT-HYARGMPZSA-N 524.595 4.349 30 40 KIEB CC[C@H](O)[C@H](C)/C=C/C=C/[C@H](O)C[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@]1(C)C(=O)C1=C(O)[C@H](OC)NC1=O 40682946 XTFVFFOWVOQECG-WHKIFYRSSA-N 515.691 4.231 30 40 KIEB COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCn2ccnc2)c1 95006835 PVFIGRRPEUEXBM-HSZRJFAPSA-N 511.962 4.231 30 40 KIEB O=C(O)COc1c(Br)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1Br 100313268 VHSLAOZOGSZVLX-UHFFFAOYSA-N 525.193 4.376 30 40 KIEB COc1cc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCN(C)C)ccc1O 102863662 UDAKGEARVBOBBC-UUALVTFQSA-N 516.594 4.272 30 40 KIEB Cc1c(/N=C/c2ccc(OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)c(=O)n(-c2ccccc2)n1C 103752812 QYSYPFLGPNQLOE-CVKSISIWSA-N 501.455 4.271 30 40 KIEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)N1CCOCC1 409286908 XICCFRRARXEJHT-UHFFFAOYSA-N 539.032 4.226 30 40 KIEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(N(C)C)cc3OCC(=O)O)cc12 409292357 DSQUGFFBMNKANL-UHFFFAOYSA-N 512.522 4.230 30 40 KIEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Br)c(OCc2ccccc2F)c([N+](=O)[O-])c1 409361447 CEISURLISSXOBP-UHFFFAOYSA-N 513.279 4.373 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc1OCC 409388134 UILIYGPLJFLXHI-LDADJPATSA-N 513.413 4.254 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1ccc(F)c(F)c1)C2=O 524730209 ZTGPNLBZHDGBSB-JBBSYBRQSA-N 503.885 4.116 30 40 KIEB biogenic Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccc(N(C)C)cc3)cc2)c1 102893028 JHKXKKPCGCMLGW-QMMFTLRZSA-N 555.675 4.394 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 408990426 VTCJVNUHTVHBBY-LRUGRNCASA-N 737.572 4.468 30 40 KIEB CCOc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc(I)c1O 409133977 RGENNKQOKWDUMG-DHDCSXOGSA-N 528.755 4.449 30 40 KIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)Nc1ccc(F)cc1 409275526 JXVUVSMZWKDCEV-UHFFFAOYSA-N 554.332 4.414 30 40 KIEB CCOC(=O)COc1c(OC)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409299074 YKONZJXMXSMWDH-UHFFFAOYSA-N 532.391 4.124 30 40 KIEB NC(=O)COc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409299396 QCEISIKNVWLGNT-UHFFFAOYSA-N 517.885 4.118 30 40 KIEB CCc1nnc([C@H]2C(=N)S/C(=C\c3cc(I)c(O)c(I)c3)C2=O)s1 409334590 HMWWHGRRMQCPBL-VQAQBYFBSA-N 583.214 4.433 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1 409358510 KZWSATCUAPFVOO-IPAKXIGBSA-N 594.649 4.466 30 40 KIEB COCc1nc(-c2cccc(NC3=CC(=O)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@H](C)C3)c2)n[nH]1 524729277 MEVAVSNJWPOGJT-SRGMZFCMSA-N 524.961 4.208 30 40 KIEB biogenic CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(OCC(=O)N2CCOCC2)c(Br)c1 1531214942 GKGKQHYEBULVGS-MUXKCCDJSA-N 606.315 4.339 30 40 KIEB C=CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1 8834123 LPONGUGJQWJZKG-QUUARBKMSA-N 506.447 4.362 30 40 KIEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OCc1ccc(C(=O)O)cc1 33745884 ZQTWXXRZSHKMFS-VROXFSQNSA-N 501.293 4.484 30 40 KIEB CCOc1ccccc1O[C@H](c1ccccc1)[C@H](COC(=O)c1ccc([N+](=O)[O-])cc1)OS(C)(=O)=O 34068545 MKHNDUASQGQRFX-BJKOFHAPSA-N 515.540 4.315 30 40 KIEB in-vitro COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C 53319102 CVNVIIFAVQQPRI-IBGZPJMESA-N 523.523 4.246 30 40 KIEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OCCOc3ccccc3C)cc2)o1 98047205 AGWNDEOBUAADGX-MUUNZHRXSA-N 546.620 4.265 30 40 KIEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(O)cc2)cc1 101287557 PXCAOPWRDMTJRA-NHFXJNLRSA-N 506.536 4.135 30 40 KIEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(Br)c2)c1C 102866712 PYSDKHMVXIDNAC-IAMBOQNYSA-N 555.429 4.279 30 40 KIEB COc1cc(/C=C/C(=O)c2ccc(N3C(=O)C[C@@H](N4CCN(c5ccc(C(C)=O)cc5)CC4)C3=O)cc2)cc(OC)c1OC 215740916 TVYOQTHUHNXMEL-ABFXBXCKSA-N 597.668 4.265 30 40 KIEB C=CCn1c(C)c(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)c(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 408820308 VJTYZJFAIFEUDJ-ASZNLBCTSA-N 587.698 4.273 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)c(OCC)c3)c(=O)n2[C@@H]1c1cccs1 408911258 JPSJZWSGIVNQTL-UXAZKMGBSA-N 571.680 4.298 30 40 KIEB CCOC(=O)COc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409296547 TZHPBDOJVYAXKK-UHFFFAOYSA-N 517.336 4.015 30 40 KIEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(=O)N1CCOCC1 409300835 AMTJDTMQMFIDRA-UHFFFAOYSA-N 622.314 4.002 30 40 KIEB N=C1S/C(=C\c2cc(I)cc(I)c2O)C(=O)[C@@H]1c1nccs1 409337001 SIHNKEHVWOQUNQ-OGRJQMIUSA-N 554.172 4.476 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1O[C@@H](C)C(=O)O 1531311668 ALUFWCDIJFZYDQ-GRTMYVIKSA-N 517.336 4.315 30 40 KIEB C#Cc1cccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4cccc(C#C)c4)C5=O)cc3C2=O)c1 3142795 RUOAMUPNWMRPAR-UHFFFAOYSA-N 520.500 4.481 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1OC 9313395 PLJSWEUSFRKMGP-RUZDIDTESA-N 502.523 4.039 30 40 KIEB CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)cc(OCC)c1OCC 14359170 QFHFCGYCXTVFIG-UHFFFAOYSA-N 503.621 4.386 30 40 KIEB CCOCCCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N\c1ccc(F)cc1F 102909173 UFUWWWVLRZPERM-XSMOSBQLSA-N 522.530 4.269 30 40 KIEB N#Cc1c(NC(=O)CSC(=S)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)sc2c1CCN(Cc1ccccc1)C2 113480343 AEAYMLYARJCFRZ-RTWAWAEBSA-N 575.785 4.416 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Cl)ccc1OCc1ccc([N+](=O)[O-])cc1 408953817 PBPUWGRAMYWBHC-NJDCTWPSSA-N 654.076 4.348 30 40 KIEB C#CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1OCC 408984828 SWAJORCEQOXQTP-SXGWCWSVSA-N 517.763 4.488 30 40 KIEB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3ccc(OCc4ccc(C#N)cc4)c(OC)c3)c2=O)=N1 409034894 OSJFETZNYUGUFU-NULZLWRNSA-N 565.651 4.258 30 40 KIEB C#CCOc1c(Br)cc(Br)cc1/C=c1/sc2n(c1=O)[C@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2 409035767 UCHYTOQSKRQRDL-WVWKGNOCSA-N 616.331 4.335 30 40 KIEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(Br)cc1OCC(=O)Nc1ccc(F)cc1 409096230 KENCOEFEZWATMK-OPEKNORGSA-N 518.299 4.364 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)N2CCOCC2)cc1Br 409323633 ORIJVXSIIFZQNM-UHFFFAOYSA-N 622.314 4.002 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O[C@@H](C)C(=O)O 409325954 DRXQUPOWSBQWLF-KGLIPLIRSA-N 502.365 4.415 30 40 KIEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl 409348761 SQOHUTRVIDMBOR-KRWDZBQOSA-N 603.532 4.465 30 40 KIEB COc1cccc(NC(=O)CSc2nsc(SCC(=O)Nc3cccc(OC)c3)c2C#N)c1 1897660 ODECPZJLSPUXAU-UHFFFAOYSA-N 500.627 4.494 30 40 KIEB C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1CC(=O)C(C)(C)[C@H]([C@H](OC(C)=O)C(=O)OC)[C@]12C 4175510 QSQFOIMEVMOMIJ-VECKENKCSA-N 528.598 4.104 30 40 KIEB biogenic,in-vitro C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl 4683366 YMUFSARHPRKWOR-JKJPNWQSSA-N 546.016 4.208 30 40 KIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 20057820 PQFSZNXMBAPVSV-QFIPXVFZSA-N 502.995 4.286 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20219380 JEUWIDWTVPHIBQ-VWLOTQADSA-N 520.582 4.141 30 40 KIEB CCOc1ccccc1O[C@H](c1ccccc1)[C@@H](COC(=O)c1ccc([N+](=O)[O-])cc1)OS(C)(=O)=O 34068544 MKHNDUASQGQRFX-DNQXCXABSA-N 515.540 4.315 30 40 KIEB in-vitro CCC[C@H](NC(=O)[C@@H](C)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 118917573 YXZHQKCPKUEXRO-CRLKYCSRSA-N 557.732 4.401 30 40 KIEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2cc(OC)c(OC)cc2OC)C1=O 409051386 CZJLJOGXLNYEMK-ODLFYWEKSA-N 503.960 4.227 30 40 KIEB C[C](CC(=O)C[C@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O 1560404634 YNYJHDXSNKOFKI-QCKBEFNESA-N 513.651 4.298 30 40 KIEB O=[N+]([O-])c1ccccc1COc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1 8694773 CLFYZKVCWMKXMV-MTDXEUNCSA-N 526.557 4.385 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccccc2OC)nc1C 9186604 BIRDERDXUARRDR-HXUWFJFHSA-N 508.552 4.428 30 40 KIEB CCOc1ccc(N2C(=O)/C(=N\Nc3ccccc3OC)C(=O)N(c3ccc(OC)cc3)C2=S)cc1 16981984 QXCWZCDFJDAAME-NFFVHWSESA-N 504.568 4.235 30 40 KIEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC 97967198 CKAJNDRICDBQIM-WTYVLRPYSA-N 550.652 4.108 30 40 KIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl 102493187 JASLCKKFXQFIRG-MOBKVPTQSA-N 510.934 4.355 30 40 KIEB CCN(CC)C(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC[C@H](C(=O)N(CC)CC)C2)C1 163464696 PLYVODLVDXYNDX-KFCXNXOQSA-N 714.846 4.303 30 40 KIEB COc1cc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc(I)c1OCc1ccccc1 408878160 XGTIBQCAAMYMKB-BVPHUKPHSA-N 554.384 4.266 30 40 KIEB COC(=O)COc1c(Cl)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409293350 KFOFCZDVLNTHJW-UHFFFAOYSA-N 537.754 4.278 30 40 KIEB CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC#N 409302644 DNOOBECTPJJJOE-UHFFFAOYSA-N 514.336 4.374 30 40 KIEB O=C(/C=C/c1cccc([N+](=O)[O-])c1)Oc1ccc(Br)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409409979 SICIDGJWSCGKAX-YTRXEQFWSA-N 536.338 4.117 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)[C@H]1c1ccc(C(=O)OC)cc1 524729114 DGTVDEQBIGTOPG-YLLDXPQKSA-N 582.005 4.155 30 40 KIEB biogenic Oc1c(I)cc(I)cc1/C=N/NC(=S)NC12CC3CC(CC(C3)C1)C2 5030441 ZZMWJKXFMGBBPT-ZVBGSRNCSA-N 581.261 4.368 30 40 KIEB CCOC(=O)C1CCN(/C(=N/S(=O)(=O)c2cc(Br)ccc2OCC)c2ccccc2)CC1 18087321 YVRAZBLAFPIKTQ-YYDJUVGSSA-N 523.449 4.258 30 40 KIEB CCCCCCCN1C(=O)/C(=c2\sc3nc(-c4ccc(OC)c(OC)c4)nn3c2=O)c2ccccc21 100947984 QZAGDSCOFWUTJV-FCQUAONHSA-N 504.612 4.070 30 40 KIEB O=C(C[C@@H]1S/C(=N/S(=O)(=O)c2ccc(F)cc2)N(c2ccccc2)C1=O)Nc1ccc(F)cc1 100972724 LEUVSZJPXNKDSH-LGADCTONSA-N 501.536 4.187 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C 102872380 YGWXNVZLIADEQM-WOOAAIBNSA-N 523.523 4.090 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(OC)c1OCC#N 408763145 NQEKTZUUQMGGSI-LDADJPATSA-N 510.344 4.063 30 40 KIEB COc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)N=c3s/c(=C\c4ccccc4OCC#N)c(=O)n32)cc1OC 408807022 BTYFOHAESGFAQX-LAUBZIAYSA-N 580.666 4.102 30 40 KIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCc1ccc(C(=O)O)cc1 409357565 JBYKYJJWVMCEDL-UHFFFAOYSA-N 538.354 4.423 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(=O)N2CCOCC2)c(OCC)c1 1531269843 NCCZUSFHSSQNHB-WKULSOCRSA-N 591.890 4.283 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1nc(N)nc(O)c1[C@@H]3c1cccc(OC(F)F)c1)C2=O 1547138815 SOQGWVGZPISATL-YIXNIGOFSA-N 600.962 4.471 30 40 KIEB COc1cccc(CN2C(=O)[C@@](NC(=O)c3ccco3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)c1OC 2399908 MVOIEOBDUGULSG-XMMPIXPASA-N 506.477 4.013 30 40 KIEB CCCOc1ccccc1/C=c1/s/c(=C(/C#N)C(=O)Nc2ccc(C)cc2)n(-c2ccccc2C)c1=O 13514186 PEANPNMLLPRDGQ-BZUWHPBOSA-N 509.631 4.446 30 40 KIEB C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 33382511 LADIJFMVBFWRCV-UHFFFAOYSA-N 520.442 4.483 30 40 KIEB CC[C@@H](C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O 70692111 NQOFOEVDLXISMR-JQNVRDJKSA-N 601.737 4.328 30 40 KIEB biogenic CC(C)(C)OC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 70698282 GLKLJSVWXGAIGR-UDQDNALZSA-N 645.790 4.124 30 40 KIEB biogenic CC(C)OC(=O)C[C@H]1OC(C)(C)[C@@H]2C[C@@H](O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]543)[C@@]12C 85340815 RAZIWBVOBNGULN-OAVPLEOOSA-N 516.631 4.344 30 40 KIEB biogenic,in-vitro CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1C 102875253 CZXFJTRKONJCFB-TXTDGAROSA-N 582.694 4.344 30 40 KIEB CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3cccc(NC(C)=O)c3)n2CC)c(C#N)c1C 408636828 CXQGMQSKTGDUJH-UHFFFAOYSA-N 512.617 4.073 30 40 KIEB COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cn(CC#N)c4ccccc34)c(=O)n21 408946260 IIEDFIXNIKBMON-NFYDWNOTSA-N 605.514 4.436 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cccc(OCc5ccccc5C#N)c4)c(=O)n32)cc1OCC 408946756 PRWRXQBKJKJUFF-BCQKFBGJSA-N 595.677 4.266 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(OCc2cccc(Cl)c2)c(OC)c1 408949697 LSPUSZPGNLXNOE-NIXQLMCASA-N 639.105 4.448 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Cl)cc(Cl)c4OCC#N)c(=O)n32)cc1OCC 408956651 ZIEBWUNOHWTDMX-GSFLASDGSA-N 588.469 4.025 30 40 KIEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]12 409226502 ULAVJWNBRGBXNE-GHHZFOHVSA-N 610.626 4.185 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1ccc(C(C)C)cc1)C2=O 524730328 FLZGLVJCIGHCAX-FWODQKMASA-N 606.075 4.313 30 40 KIEB biogenic COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1ccc(O)c(Cl)c1)C2=O 524732104 XKCGJPXCGOFGEV-JBBSYBRQSA-N 518.349 4.197 30 40 KIEB biogenic COc1ccc(CN2C(=O)[C@@](NC(=O)c3ccc(OC)c(OC)c3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 2235406 LWIYTHVDPYMUPL-HHHXNRCGSA-N 546.542 4.429 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(OC)cc1 8415596 MJKSDHSGHYJRGO-RCXJIHSJSA-N 519.594 4.418 30 40 KIEB O=C(C1=C2C(=O)N(c3ccccc3)C(=O)N2c2nnnn2[C@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 15083637 GQUWFMOLFQYWSE-FQEVSTJZSA-N 500.877 4.179 30 40 KIEB C=CCOc1c(I)cc(/C=C2\C(=O)N(c3ccc4c(c3)OCO4)C(=O)N=C2O)cc1OC 97960565 NBVIZVBLHSNYMO-AUWJEWJLSA-N 548.289 4.100 30 40 KIEB C=CCn1c(SCCCN2C(=O)c3ccccc3C2=O)nnc1-c1nnc(SCCCN2C(=O)c3ccccc3C2=O)n1CC=C 97986408 BPBFZDRCKDJQQO-UHFFFAOYSA-N 654.778 4.465 30 40 KIEB CCOC(=O)COc1c(OC)cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409304942 UEDXZZMOBJMBKG-AWEZNQCLSA-N 561.389 4.413 30 40 KIEB CCc1nnc([C@H]2C(=N)S/C(=C\c3cc(I)c(OC)c(OC)c3)C2=O)s1 409333015 ANPIRWFYJWQIOH-KHRYYQJGSA-N 501.371 4.140 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409346295 MFBPBHJEWBHDDI-OAHLLOKOSA-N 514.007 4.126 30 40 KIEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1ccc(F)cc1 409356862 OGBYSBDFBVTQTE-UHFFFAOYSA-N 513.279 4.373 30 40 KIEB C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)N[C@H](Cc5ccccc5)C(=O)O)CC[C@@]43C)[C@H]1CC[C@H]2O 1614467844 JLGXRFMSQCSQOK-XTEQOAMGSA-N 508.659 4.495 30 40 KIEB COc1cc(/C=N/n2c(N)c(C(=O)NCCc3ccccc3)c3nc4ccccc4nc32)cc(OC)c1OC 2246817 GGUVBUDPCPOANP-VTNSRFBWSA-N 524.581 4.047 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1 2682934 BPJWWMQBOLMTOY-ZDQFFALBSA-N 520.676 4.474 30 40 KIEB Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)cc1 9313096 HYWMFTMINIKJSP-MUUNZHRXSA-N 527.621 4.270 30 40 KIEB CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 32502699 JJNURKGBINSCLM-UEKNMVOQSA-N 511.713 4.403 30 40 KIEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 33782428 HAPDKHASQLGNAO-HNNXBMFYSA-N 524.672 4.340 30 40 KIEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(O)c(OC)c1 102705283 XGFXBDBWJMUQOX-CJJGVWJISA-N 503.551 4.356 30 40 KIEB COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1 102984052 CLFQOEPQTIIFIJ-ZMOGYAJESA-N 584.596 4.038 30 40 KIEB C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O1 145229048 QXRSDHAAWVKZLJ-CFWQTKTJSA-N 507.693 4.478 30 40 KIEB biogenic C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1I 408860028 XKEZRCYQNFCTAO-RIYZIHGNSA-N 618.140 4.266 30 40 KIEB C=CCOc1c(Br)cc(Br)cc1/C=N\N[C@H](O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC 408940853 CMBIQKQCGCQPCX-UALNODDKSA-N 682.366 4.297 30 40 KIEB C=CCN1C(=O)N/C(=C/c2cc(OCC)c(OCC(=O)Nc3ccc(C)cc3)cc2Br)C1=O 409132563 QKLYWVFXGWEHJP-YBFXNURJSA-N 514.376 4.252 30 40 KIEB CCNC(=S)N/N=C/c1cc(Br)c(OCc2ccc(C(=O)O)cc2)c(Br)c1 409371720 GOZSJMANUUFZOK-LSFURLLWSA-N 515.227 4.307 30 40 KIEB C/C(=N\c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12)c1c(O)c2ccccc2n(-c2ccccc2)c1=O 4701084 WAGYXEYTIQRSLP-RWPZCVJISA-N 580.596 4.189 30 40 KIEB CCOc1ccccc1N1CCN(C2=C(O)c3ccccc3C(=O)/C2=N\S(=O)(=O)c2cccs2)CC1 8671601 KRFBSLRVXFFDSV-VYIQYICTSA-N 523.636 4.222 30 40 KIEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(OCc3ccccc3)cc2)cc1 32508130 OPJPOSZGWYNDGP-CRBNOVAWSA-N 522.648 4.118 30 40 KIEB COc1ccc(/C=N\Nc2nc(-c3cccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)c3)cs2)c(OC)c1 32636423 FZPABYGFSJFUKV-DTBYOGDJSA-N 516.645 4.071 30 40 KIEB CCOC(=O)[C@@H]1C(=O)C2=C(c3c(C)n[nH]c3N[C@@H]2c2ccc(N(C)C)cc2)[C@@H](C(=O)OCC)[C@H]1c1ccccc1 100998586 ZAWCTHSPVNCNTQ-PPKJMBTNSA-N 542.636 4.430 30 40 KIEB CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1OC 102887023 SNYSTTALDXORKB-ONQGDUAMSA-N 547.608 4.354 30 40 KIEB O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3Br)C(=O)[C@H]12 408729358 ZEKDZKBKJXAKEP-LQDNNDEMSA-N 503.308 4.107 30 40 KIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)c([N+](=O)[O-])c1 409301185 AEDUPXIHVXXXBW-UHFFFAOYSA-N 525.275 4.353 30 40 KIEB C=CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 2164113 MWVQAZCJDLVLHI-QKSFETHESA-N 569.079 4.424 30 40 KIEB CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(I)c1OCC#N 23380960 AQMJQSUHSOBITC-UHFFFAOYSA-N 518.351 4.293 30 40 KIEB CN(C)S(=O)(=O)c1cccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2/N=C/c2ccccc2F)c1 102959927 IBNNCSAVQMFJBI-IGNUBMMTSA-N 551.625 4.052 30 40 KIEB C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1C 107553362 NOJQBZHSNAFOAI-UHFFFAOYSA-N 500.024 4.138 30 40 KIEB CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCc1ccc([N+](=O)[O-])c2nonc12 150343670 XYGMFUIHENMQPG-XHXOULEKSA-N 722.877 4.153 30 40 KIEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(N)=O)c(I)c1 409307348 SDWPJOOXVLSLRV-UHFFFAOYSA-N 695.093 4.238 30 40 KIEB N#Cc1ccccc1NC(=O)[C@@H](OC(=O)c1ccc(Cl)cc1)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)O 409376412 XYGAHTXSNDLAFR-SFTDATJTSA-N 527.316 4.339 30 40 KIEB C#CCOc1c(Br)cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC 409387384 WHSDAAPRCWLZIH-LICLKQGHSA-N 506.330 4.086 30 40 KIEB CCOC(=O)N1CCN(CC2=CC(C)(C)N3C(=O)/C(=N\c4ccc(C)cc4)c4cc(OC)cc2c43)CC1 618257166 SYFLVYJBUJJSRM-JVCXMKTPSA-N 502.615 4.421 30 40 KIEB CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 9557581 XVCBDKZRYRLOJE-DJAUYKNWSA-N 516.594 4.068 30 40 KIEB O=C1/C(=N/Nc2ccc(CS(=O)(=O)O)cc2)C(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1 85413339 JWAFHODEXYEEKB-WEMUOSSPSA-N 517.592 4.417 30 40 KIEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@]12C(=O)N(Cc1ccccc1F)c1ccccc12 98047224 DBFBXJRWOQYAQF-DHUJRADRSA-N 660.768 4.231 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 102499184 JHZWSZGATINKFN-JBCNATCCSA-N 510.568 4.421 30 40 KIEB COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OC(=O)c1ccc(Cl)cc1 408726568 UDTPNMLAARKUOZ-OGLMXYFKSA-N 522.009 4.399 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br 408767602 FTIYUXXNOKTJOY-ZYDFGXJWSA-N 754.397 4.094 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OCc3ccccc3C#N)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409040848 ILKRFFPNAWEWJG-FSPONLMBSA-N 697.766 4.208 30 40 KIEB CC1=NOC(=O)/C1=C\c1cc(Br)c(OS(=O)(=O)c2ccccc2)c(Br)c1 409082328 SAICCHXTSUMYIH-QPEQYQDCSA-N 501.152 4.295 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(O[C@H](C)C(=O)OC)c(OC)c1 409290149 RBIFFYBKVHPHPX-GFCCVEGCSA-N 614.234 4.157 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1OCC(=O)OC 1531319250 JVNSLXLYHCDRMY-DSKMXOTJSA-N 502.365 4.115 30 40 KIEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1 2174215 WCACZKMHNTUVEJ-LMKKRCETSA-N 538.600 4.087 30 40 KIEB O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Br)cc3[N+](=O)[O-])C(=O)[C@@H]12 8426001 NDQQSCCFGCDACC-ZKKFKWFVSA-N 503.308 4.107 30 40 KIEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2cc(OC)c(OC)c(OC)c2)cc1OC 20085986 RUQLXGKTFSDLHI-FPTDNZKUSA-N 507.543 4.117 30 40 KIEB N#C/C(C(=O)NCc1ccco1)=c1/s/c(=C/c2ccc(-c3ccccc3Cl)o2)c(=O)n1-c1ccccc1 100988721 FOAINMAEWQWCNI-XSUALKIPSA-N 527.989 4.225 30 40 KIEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCc1nc(N)c2c(C)c(C(=O)OCC)sc2n1 102207667 AYNQGUKLALKLQQ-UHFFFAOYSA-N 526.644 4.416 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(NC(C)=O)cc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 102930006 YDQDRGZWNNVUPE-NPJIAGGLSA-N 502.523 4.297 30 40 KIEB CC(C)N(C(C)C)P(OCCC#N)OCCOCCOCCOCCOCCC(=O)OC(C)(C)C 299872361 RAIBBFKRCLVMNZ-UHFFFAOYSA-N 522.620 4.077 30 40 KIEB C=CCOc1c(Br)cc([C@@H]2[C@H](C)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1Br 408568824 USXJCPMCCGRCDZ-ZEDFQPKGSA-N 537.208 4.345 30 40 KIEB CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)c(Br)cc1OCC(=O)OC 408795830 MSVBGGOGACKSFX-MKZGBUHGSA-N 549.399 4.332 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1c(C)n(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12 408939202 BAJISJHTXIBBOQ-ZIAISLOISA-N 656.696 4.427 30 40 KIEB CCOC(=O)COc1ccc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1I 408963224 YBAHYEUYYVCZKZ-WOJGMQOQSA-N 538.363 4.133 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Cl)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1 408987951 PXHQEKGJRDFKMM-UXAZKMGBSA-N 586.069 4.500 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc(I)c1O 409162553 XDMCYBOSZNIMJQ-CRCLCVMDSA-N 550.352 4.232 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCC(N)=O 409313404 OMMJDZKOPIWVID-GFCCVEGCSA-N 521.799 4.081 30 40 KIEB COc1cc(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1ccccc1C#N 409355104 IXWCPHFYNLBXNJ-UHFFFAOYSA-N 505.328 4.206 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 2771880 RSYKMFIVHMADEJ-VOIUYBSRSA-N 513.612 4.325 30 40 KIEB COc1ccc(NC(=O)C[C@H]2S/C(=N/S(=O)(=O)c3ccc(F)cc3)N(c3ccccc3)C2=O)cc1 8834205 VUYCAJGOFLOGFF-RTGZZVAKSA-N 513.572 4.056 30 40 KIEB CCOc1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[N+](=O)[O-])cc1OC 12529331 GZGZJYCTLVJYPM-BUVRLJJBSA-N 500.533 4.258 30 40 KIEB O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 32507563 LEHJHJOAKIPCFG-MALQWJOCSA-N 504.939 4.083 30 40 KIEB CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102735094 MAIIOTXKVZDBCI-PMABHTPKSA-N 504.627 4.277 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@H]2c2ccccc2OC)nc1C 102865260 MCKLEXFOAGXNKA-YDJIHCHBSA-N 508.552 4.272 30 40 KIEB C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCC1=CCCCC1 118920418 OUQDGQSSCQXIJW-VUCALMDTSA-N 569.739 4.119 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)ccc1OCC(=O)OCC 408761260 CZCKYFWOZVIMQQ-CPNJWEJPSA-N 527.371 4.094 30 40 KIEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc(I)c1OC(=O)c1ccccc1 408898224 VVHIFRNDRULRSO-FOKLQQMPSA-N 518.267 4.268 30 40 KIEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2cc(OC)c(OC)c(OC)c2)C1=O 409051394 LPQMASVSZVPOJS-PDGQHHTCSA-N 503.960 4.227 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC#N)c(OC)c1 409282159 GGNNAVRJZZZPMW-UHFFFAOYSA-N 520.181 4.277 30 40 KIEB CCOC(=O)COc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1I 409305408 MYLQEXKODWSKOB-UHFFFAOYSA-N 584.208 4.150 30 40 KIEB C#CCOc1c(OC)cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409314406 GAZDCLWDAUFFRG-AWEZNQCLSA-N 513.348 4.484 30 40 KIEB CC(=O)c1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)Nc4cccc(C#N)c4)c(=O)n2C3)cc1 4259105 PIQTXDNAFYCGMM-PZJWPPBQSA-N 510.554 4.218 30 40 KIEB biogenic,in-vitro C[C@@H](NC(=O)/C(C#N)=c1/s/c(=C/c2cccc(Br)c2)c(=O)n1-c1ccccc1)c1ccccc1 101217559 ZROOJODLAZEHIM-KJLCEUDHSA-N 530.447 4.042 30 40 KIEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 101311412 HBLHONRIEKOWRK-TUBZRUKKSA-N 504.939 4.039 30 40 KIEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102735101 MAIIOTXKVZDBCI-VDLDRNGKSA-N 504.627 4.277 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(Br)c1OCC(=O)OCC 103852973 ORRYIKMZGSAOLJ-LFIBNONCSA-N 547.402 4.090 30 40 KIEB Cc1ccc(Cl)cc1N1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 226843024 PKYKWJSORXAJKI-SGOFMOKXSA-N 564.129 4.386 30 40 KIEB Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3cc(I)c(OCC#N)c(I)c3)C2=O)c1 408784659 VTJHRZFYHGKWMZ-OVCLIPMQSA-N 627.176 4.081 30 40 KIEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(Br)c(O)c(OC)c2)C1=O 409052497 JWLHMZRDKICUQF-BOPFTXTBSA-N 518.385 4.333 30 40 KIEB C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409356363 MWOZSCVWSKNTND-LJQANCHMSA-N 525.078 4.049 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCNC(=O)Cn2cc([N+](=O)[O-])cn2)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547139439 QBLFJBQJSWQUOY-VVIOETCYSA-N 728.180 4.025 30 40 KIEB biogenic C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@]23C(=O)N(CCCC)c2ccccc23)cc1C 9557651 RRYSDPMHYSXSMX-GDLZYMKVSA-N 504.583 4.085 30 40 KIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(Br)cc1 53319345 QLKSHKULTYTLHV-JOCHJYFZSA-N 546.462 4.491 30 40 KIEB Cc1ccc(Nc2nc(N/N=C\c3cc(Br)c(O)cc3O)nc(N3CCOCC3)n2)c(Br)c1 97966082 BNNWXWANMUGBOP-MYKKPKGFSA-N 579.253 4.142 30 40 KIEB Cc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 100271034 VUEPYRAGONFVDV-WGOQTCKBSA-N 505.556 4.252 30 40 KIEB C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1C 103072817 AZFHGPZNBZJZHS-UHFFFAOYSA-N 559.689 4.396 30 40 KIEB Cc1ccc(NC(=O)/C(C[C@H]2Nc3c(ccc4c3C(=O)c3ccccc3C4=O)N[C@H]2O)=N\NC(C)(C)C)cc1 104189899 BZOOJFDLDUNIBX-CZZPDIGCSA-N 525.609 4.068 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(Br)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br 408768967 KPIWCEITDKGBGP-QJWUKVPRSA-N 677.371 4.243 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Cl)c(OCC(=O)O)c(Cl)c4)c(=O)n32)cc1 408859722 YNBPZTUYEKJQMN-NIQJEMAJSA-N 603.480 4.133 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccccc2)c(I)c1 408958692 WKQWFMXXSRUNJB-OCXLSZSESA-N 700.530 4.391 30 40 KIEB C#CCOc1c(Br)cc(Br)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2 409035764 UCHYTOQSKRQRDL-IMEWXKHHSA-N 616.331 4.335 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1 409067678 PGDJFWXREDGJFU-XQNSMLJCSA-N 532.574 4.166 30 40 KIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCc1cccc(C(=O)O)c1 409349077 QPWOKHCKXOEDHX-UHFFFAOYSA-N 538.354 4.423 30 40 KIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCC(=O)Nc1ccccc1 409354802 AKABGGQBXJOANK-UHFFFAOYSA-N 584.370 4.005 30 40 KIEB CCOC(=O)COc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409402408 FBTLPSJSHQVPJT-UHFFFAOYSA-N 506.902 4.449 30 40 KIEB COCCN1CCn2c(nc3cc(NC4=CC(=O)[C@@]5(Oc6c(Cl)c(OC)cc(OC)c6C5=O)[C@H](C)C4)ccc32)C1 604405775 VLQZMLMYUQFXDH-BCOMRZATSA-N 567.042 4.088 30 40 KIEB biogenic COc1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3cc(OC)c5c(c3)OCO5)CC(=O)O4)C2=O)c(OC)c1 1081803618 MPXMVFCPOQAZDA-BNCIXXGISA-N 502.475 4.498 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(OCC(=O)N2CCOCC2)c(OCC)c1 1531319411 QYDAWGHWSWKFRI-WKULSOCRSA-N 683.341 4.235 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCS(=O)(=O)N2CCSCC2)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547138403 KWFVJGBXVJLICB-AKZDSRSJSA-N 725.307 4.483 30 40 KIEB biogenic CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1OCC 9328703 VGVJKNMJFNYTNX-XCSSDTEYSA-N 508.615 4.181 30 40 KIEB CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 12873742 ASSDFWWHWGKDER-OVQSNVQGSA-N 502.652 4.013 30 40 KIEB CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)c1 15837131 WODGQFPWECYJCF-CCLHPLFOSA-N 520.626 4.099 30 40 KIEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)cc1OCC 20392347 MDAZKLGWCJBRDI-HFJWLAOPSA-N 508.615 4.337 30 40 KIEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 59211832 TYCHYLIPHMEECH-DMZKTXOQSA-N 537.569 4.125 30 40 KIEB CCOC(=O)[C@H](NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)[C@H](O)c1ccccc1 118918682 SRHRAKCMPZLJBZ-DWYURCLVSA-N 594.749 4.423 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc(I)cc2)cc1 408957437 SYQUFHKEBPFFAQ-KJKYMQMDSA-N 700.530 4.391 30 40 KIEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1OC 5918848 MGUHNGDUWIAAIU-NGOKVRLYSA-N 550.652 4.108 30 40 KIEB CC(=O)Nc1ccc(S(=O)(=O)/N=C2\C(=O)c3ccccc3C(O)=C2N2CCN(c3cccc(Cl)c3)CC2)cc1 6161727 DRUZPNYJHXJMSG-GDWJVWIDSA-N 565.051 4.373 30 40 KIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2OC)cc1Cl 9184972 LFRHWTKOHCFSKD-QFIPXVFZSA-N 502.995 4.286 30 40 KIEB Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc(Br)c1 101101156 PJMDUAMJGZANOS-IAMBOQNYSA-N 520.387 4.114 30 40 KIEB COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(OCc3ccccc3)cc2)cc1OC 101317633 XLFSPUCRNYNLFJ-KTGXILKWSA-N 552.674 4.127 30 40 KIEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@@H]3c3cccc(O)c3)sc2c1 102587385 OXJSAABJAFMUCF-AYWGPLOBSA-N 516.531 4.408 30 40 KIEB CC(=O)O[C@H]1C[C@H](O)[C@@]2(C)[C@@H](C[C@@H](OC(C)=O)[C@@]3(C)[C@H]2CC[C@]2(C)[C@@H](c4ccoc4)C(=O)[C@H]4O[C@]423)C1(C)C 253529748 PVCLMZBWMWIHKX-HIGPEDKJSA-N 528.642 4.187 30 40 KIEB biogenic,in-vitro CCOc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc(Br)c1OCC(N)=O 408533375 YGJWAYMFWWXTMF-SXGWCWSVSA-N 510.797 4.257 30 40 KIEB C=CCOc1c(Br)cc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OCC 408565464 KYPMAPSFJPAXQN-DPPHCXMASA-N 528.403 4.467 30 40 KIEB C=CCOc1c(I)cc(/C=N/Nc2nc(C)cc(COC)c2C#N)cc1OCC 408735359 OKPBGCHDQVZBBT-WYMPLXKRSA-N 506.344 4.422 30 40 KIEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc(I)c1OS(=O)(=O)c1ccccc1 408901051 ZPPRQHPRUJLBIM-FSJBWODESA-N 568.349 4.207 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC#N)c4ccccc34)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12 408927818 RNZVIZVLBMMQMM-FQWZWQHVSA-N 562.651 4.438 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1c(C)n(Cc2ccccc2C#N)c2ccccc12 408956294 RDHDAMDEUQXPHS-LQQOSJEFSA-N 636.709 4.390 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1nc(N)nc(O)c1[C@@H]3c1ccc(F)c(F)c1)C2=O 1547138309 GXXIUCTZPXYYTH-QZDLKSAQSA-N 570.936 4.148 30 40 KIEB COc1ccccc1-n1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)nc2cc([N+](=O)[O-])ccc21 12566412 FXRZGGZVVIAEGC-UHFFFAOYSA-N 504.484 4.453 30 40 KIEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 97966837 IIWDYWQYBUPBEH-CHJDUVSTSA-N 554.643 4.500 30 40 KIEB COc1cc([C@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2CCN2CCOCC2)ccc1O 97966936 LACZUYWGIAXDMG-LJAQVGFWSA-N 558.631 4.199 30 40 KIEB COc1c(Br)cc(Br)cc1/C=N/Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCN(C)CC2)n1 100028315 HMXCQWUVCTWHKT-DHRITJCHSA-N 621.294 4.255 30 40 KIEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc4c(c3)OCO4)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC 100255348 CGYKCOSZKKJRBV-SANMLTNESA-N 563.559 4.237 30 40 KIEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(Br)c1 102889542 KVYUEGJYIXCFAV-ZHHPLPSFSA-N 529.431 4.374 30 40 KIEB Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Br)c2)cnn1-c1ccccc1 102928275 WSTAHUNZGGREGD-ZHHPLPSFSA-N 523.431 4.317 30 40 KIEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1cc(OC)c(OC)c(OC)c1 104217441 QPBUEZWCAICBGA-NXLSWJSLSA-N 513.587 4.124 30 40 KIEB CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc(Cl)c1O 169693798 KUZARHMOMPKZLI-NQZBTDCJSA-N 538.062 4.354 30 40 KIEB C[C@@H]1O[C@H](O[C@H]2CC[C@]3(/C=N/CCc4ccc(F)cc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@H]1O 253500029 UGHBHGHMKLPTQY-XHIACDSGSA-N 655.804 4.033 30 40 KIEB biogenic C=CCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Br)c(C)c2)cc2cc(Br)ccc21 408577554 POPBSBGOLSKYDC-UHFFFAOYSA-N 534.208 4.099 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(I)c(OC)c(OC)c1 408792203 JMANBPNKYCRHEB-GOSISDBHSA-N 517.319 4.050 30 40 KIEB C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1Cl 408836584 SRTMHPMJBACZNI-YJADQXIJSA-N 541.456 4.426 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cccc(OC)c4OCc4ccccc4C#N)c(=O)n32)cc1OCC 408955569 YNROKKWEKCBXLF-LJXYKXBISA-N 625.703 4.275 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)c(OCc2ccc(C#N)cc2)c([N+](=O)[O-])c1 408956450 RMCDDFVUILQTFT-KAXZEMDMSA-N 723.537 4.328 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc(I)cc2)cc1 408957441 SYQUFHKEBPFFAQ-QPFMNXPFSA-N 700.530 4.391 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2cc(C)cc(C)c2)c1C 408959277 YZGFBHMYLDZEST-URYXAQPSSA-N 589.693 4.231 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cn(CC#N)c4ccccc34)c(=O)n2[C@@H]1c1cccc(OC)c1 2173882 ZSZLZCHZCOQDNR-ZHGFHMGHSA-N 574.662 4.422 30 40 KIEB C=CCc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3C)C2=O)cc(OCC)c1O 9311640 BEZLMFMHQQVZFW-BOPFTXTBSA-N 501.402 4.422 30 40 KIEB COc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)N1CCc1ccccn1 12650470 ZGIYADKYLZDRFJ-XOFWUJAUSA-N 505.556 4.201 30 40 KIEB CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](CC(N)=O)C(=O)O)C2=O)cc1OC 101015085 UOFZOMYICSOVDL-CURYYVDXSA-N 508.662 4.353 30 40 KIEB COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Br)c2)c1C 102876698 DTFJKSUGWLEHGY-OBVHCKHUSA-N 524.371 4.198 30 40 KIEB Cc1ccccc1Cn1c(N/N=C/c2ccc(OC(=O)c3cc(F)c(F)cc3Cl)c(O)c2)nc2c1c(=O)n(C)c(=O)n2C 103785954 UHONTDHKSAXKOS-IIHBXENTSA-N 608.989 4.093 30 40 KIEB CCCCN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1 150398158 UBKHKCORSRRERE-ZCTHSVRISA-N 653.718 4.421 30 40 KIEB C=C1C=CC=C(C)C(=O)Nc2c(C=O)c(O)c3c4c(c(C)c(O)c3c2O)O[C@@](C)(OC=C[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@@H](C)[C@H]1O)C4=O 263593195 AZLWEHLBBMJGBF-PIXFQGOJSA-N 723.772 4.487 30 40 KIEB C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)cc1OC 408971850 MKOYUUUDAXGDNC-OGRZUZBBSA-N 673.582 4.168 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(OC)c3OCC#N)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 409031217 GWXHNNIXWFBJOZ-JAYSWQADSA-N 656.555 4.268 30 40 KIEB COc1cc(Cl)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1OCC(=O)N1CCOCC1 409280025 AKENDRMMVULOJP-UHFFFAOYSA-N 577.863 4.064 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)O)c([N+](=O)[O-])c1 409318807 ZTJPOPFRTNPWRK-CHWSQXEVSA-N 517.336 4.315 30 40 KIEB Cc1ccc(-c2c(C#N)c(-c3ccc([N+](=O)[O-])cc3)c(C#N)c(=O)n2NS(=O)(=O)c2ccccc2)cc1 1650974 MWYJZFQFYLWEFG-UHFFFAOYSA-N 511.519 4.075 30 40 KIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 9069547 HHOXDYQJZOULJN-RUZDIDTESA-N 503.555 4.134 30 40 KIEB C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)c(Cl)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 9334994 TVKYLHYLOZGHBN-WVWKGNOCSA-N 515.418 4.280 30 40 KIEB C[C@H](NC(=O)/C(C#N)=c1/s/c(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)c(=O)n1-c1ccccc1)c1ccccc1 53340215 UKBRQRMUJVQVBC-WZEMNYRKSA-N 562.607 4.448 30 40 KIEB O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(Br)cc1 101062490 CUBRHJZPPRMEMS-NHFXJNLRSA-N 511.332 4.066 30 40 KIEB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)C[C@H](O)[C@@H]3[C@@]2(C)CC1 118921911 SPTOLOJYYBEELD-DZEBBJBTSA-N 591.749 4.425 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc3c(c2)n(CC)c(=O)n3CC)nnc1-c1cc(Br)ccc1O 408543542 PTWVOJCCMQAVJR-UHFFFAOYSA-N 557.474 4.486 30 40 KIEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1Br 408770186 UJZUTOFMBNLUPE-VPVLBGOXSA-N 676.383 4.353 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(I)c(OC)c(OC)c1 408847199 ZZOJJPIASQTJIX-LJQANCHMSA-N 531.346 4.440 30 40 KIEB CCOc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)c(Br)cc1OCc1ccccc1C#N 409125731 FAURMWZOHRXUHY-UFWORHAWSA-N 517.357 4.419 30 40 KIEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OC 409152159 JHMXRNVJRJETDH-XDHOZWIPSA-N 562.385 4.295 30 40 KIEB C#CCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)cc1I 409207285 RFONBYQIBVJDOQ-PDICVPPASA-N 625.222 4.286 30 40 KIEB C[C@H](Oc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-])C(=O)O 1531210005 LKUWOFJIOUCDCF-RQSOKRQSSA-N 517.336 4.099 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@H](C)C(=O)OCC)c([N+](=O)[O-])c1 1531304673 ODUVMKFEIPFSPX-WOLHVBPDSA-N 561.389 4.241 30 40 KIEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Br)cc1)c1cc2ccccc2o1 1451251 RMTZYZDHQGGUFP-QHCPKHFHSA-N 525.399 4.496 30 40 KIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@]23C(=O)N(CCCC)c2ccccc23)cc1 9557125 UEHUUSMPPDKUKH-YKGWIAGDSA-N 516.594 4.310 30 40 KIEB C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@@H](CN3CCN(C(O)(c4ccccc4)c4ccccc4)CC3)C(=O)O[C@@H]1C2 20410927 OTDIQTBCQZWOSR-ASAHXCOUSA-N 516.682 4.025 30 40 KIEB biogenic O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 32508005 YOIXZPOIMVVFFM-LWSZEUSRSA-N 506.930 4.342 30 40 KIEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc1OC 100338978 UXLBGPYBXCOBJL-WOJGMQOQSA-N 550.330 4.457 30 40 KIEB COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(C(F)(F)F)ccc2Cl)cc1OC 101311104 AIMUWVSSQOUQAN-VKKRYKKDSA-N 548.992 4.220 30 40 KIEB C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(C=O)[C@H]5[C@@H](O)C[C@]43C)[C@@H]2[C@]1(C)O 102227468 NBJMEEGTJUXGLI-MQWLJERASA-N 502.692 4.354 30 40 KIEB Cc1ccc(C)c(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1 245229405 XBOCRAIWFRMMAC-OOEQFOLYSA-N 543.711 4.041 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12 408944603 GVWLWZGYAXHIJH-KUXIKHMCSA-N 642.669 4.118 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC)c3OCC#N)c(=O)n2[C@H]1c1ccc(Cl)cc1 408991774 YONMRENBOGFDAW-HCWVEKLQSA-N 586.069 4.500 30 40 KIEB C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)OC(C)C 409295160 DAMNOGPRJYDPHK-UHFFFAOYSA-N 528.403 4.417 30 40 KIEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(OCC(=O)N2CCOCC2)c(Cl)c1 1531177807 FOWOIHMECSHTRA-MUXKCCDJSA-N 561.864 4.230 30 40 KIEB CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(O)O 2061000630 BFCNODOAQBPTCH-OKHRMFCKSA-N 989.957 4.265 30 40 KIEB Cc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)c(C)n1-c1ccc(C#N)cc1 980896 VNIRPOOYWYSDFK-YZSQISJMSA-N 525.634 4.351 30 40 KIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(Cl)cc1 20150002 KTJMTJLMUNHPCH-QFIPXVFZSA-N 502.011 4.382 30 40 KIEB CC(=O)c1c(C)[nH]c(C(=O)/C(C#N)=c2\s/c(=C/c3ccc(Cl)cc3)c(=O)n2-c2ccccc2)c1C 33679015 CWJMHBSZCAVKIM-LQXYJZJNSA-N 501.995 4.086 30 40 KIEB CC(C)CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)c1 102076849 XGXIROHEAWCJHX-DFXXOVSGSA-N 550.652 4.027 30 40 KIEB CNN=Cc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)[C@@](C)(OC=C[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)C=CC=C(C)C(=O)N2)O4 263602841 MVPSNUWRKWHCMB-PVGMRMIVSA-N 753.846 4.307 30 40 KIEB C#CCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1I 408787594 CJKOUXSVKJGSAO-FQEVSTJZSA-N 511.315 4.045 30 40 KIEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])cc(Br)c1O 409145377 OWNDGMQDZJCDNR-PXFLFTKISA-N 518.323 4.289 30 40 KIEB COc1cc(Cl)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1OCC(=O)O 409284351 UGCSHNVFZMQTMD-UHFFFAOYSA-N 508.756 4.290 30 40 KIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCC(=O)Nc1ccccc1 409353680 PMQHBMQACXJVOL-UHFFFAOYSA-N 537.370 4.163 30 40 KIEB Cc1cccc(COc2ccc(C=Nn3c(O)nc4ccccc4c3=O)cc2I)c1 409355636 CWGCXSRYRYTMLS-UHFFFAOYSA-N 511.319 4.476 30 40 KIEB CCNC(=S)N/N=C/c1cc(Br)c(OCc2ccc(I)cc2)c(OC)c1 409372858 NKJGTNRJUYAVDT-LSHDLFTRSA-N 548.244 4.459 30 40 KIEB COc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N=3)c1OC 28466259 KVUXCONYZIPVJR-NWKGEQBZSA-N 509.027 4.275 30 40 KIEB COc1c(I)cc(I)cc1/C=N\N=c1[nH]c2nonc2[nH]c1=Nc1ccc(Br)cc1 408721111 KPMNMWSTZRNKOI-UYOCIXKTSA-N 692.053 4.027 30 40 KIEB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(I)c(OCC#N)c(OC)c3)S2)cc1 408784751 XETNFRDSRGTGCI-SARUNTBLSA-N 521.380 4.364 30 40 KIEB C#CCOc1ccc2ccccc2c1/C=c1\sc2n(c1=O)[C@H](c1ccc(C)cc1)C(C(=O)OCC)=C(C)N=2 408826963 JXUDSUXRPVFLTH-FHMSYZJOSA-N 522.626 4.272 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cn(CC#N)c5ccccc45)c(=O)n32)cc1 409050305 UENULIQOUNSVGV-QTTRZTASSA-N 540.645 4.064 30 40 KIEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Br)c1OCC(=O)Nc1ccc(F)cc1 409099536 OEWAJKHCRCWJHW-OPEKNORGSA-N 518.299 4.364 30 40 KIEB COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O 409277344 ARKZTWBZPLEKNB-OAHLLOKOSA-N 558.503 4.469 30 40 KIEB O=[N+]([O-])c1ccc(N/N=C/c2cc(Br)cc(I)c2O)c([N+](=O)[O-])c1 59426241 HSYSHTGQIMLYNC-OMCISZLKSA-N 507.038 4.022 30 40 KIEB CCCCCCCC/C=C\CCCCCCCC(=O)OCCOC[C@H](OCCO)[C@@H]1OC[C@H](OCCO)[C@@H]1OCCO 102240635 HDTIFOGXOGLRCB-ZVYFIGAISA-N 604.822 4.115 30 40 KIEB O=C(NCc1ccc(Oc2ccccc2)cc1)C1=NC(=C2C=C(Br)C(=O)C(Br)=C2)NO1 145673230 CABYWQOCCVFNHX-UHFFFAOYSA-N 545.187 4.380 30 40 KIEB in-vitro CCOC(=O)c1ccc(N=C2S/C(=C\c3ccc(O)c(I)c3)C(=O)N2C)cc1 408962842 KBVLXHHRPCJEGR-GNYMFXGWSA-N 508.337 4.407 30 40 KIEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1Br 409044912 FFHCDGSQAPSFFY-RIYZIHGNSA-N 551.147 4.351 30 40 KIEB C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OCC 409098617 OLCGXMDKPKGZAW-NTWBUQQASA-N 594.133 4.176 30 40 KIEB COc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(N)=O 409295753 PBNBIGKZEMWMQR-UHFFFAOYSA-N 592.362 4.235 30 40 KIEB C#CCOc1c(I)cc(/C=C2/SC(=S)N(CC)C2=O)cc1I 409330353 KXQBNFGSLPHJQZ-XYOKQWHBSA-N 555.200 4.129 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC#N 409336310 RMTLTBWPYAOYHN-UHFFFAOYSA-N 504.728 4.458 30 40 KIEB CCOc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(I)c1OCc1ccccc1C#N 409373234 GADLUOIVPBDVFJ-KEBDBYFISA-N 597.365 4.396 30 40 KIEB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 409399847 NTEWXMYHODZGJS-XKZIYDEJSA-N 547.520 4.383 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)C(=O)O)c([N+](=O)[O-])c1 1531242307 CPFJRTACKJGWAZ-LFWZTCNZSA-N 517.336 4.144 30 40 KIEB CCOC(=O)C1CCN(CN2C(=O)/C(=N\c3ccc(OC)cc3)c3cc(Br)ccc32)CC1 16682750 KOAMADXXPIMMDS-ROMGYVFFSA-N 500.393 4.158 30 40 KIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(O)c(OC)c2)cc1Cl 16733782 PVGXFRXHSQAGJF-QHCPKHFHSA-N 511.962 4.318 30 40 KIEB Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc(OC(=O)c3ccc(Cl)cc3)c1)C1=C(N2)c2ccccc2C1=O 100416195 UQAFQXJAKHVNAA-OAQYLSRUSA-N 525.948 4.122 30 40 KIEB CCN1C(=O)/C(=C\c2cc(Br)c(OCC(=O)OC)c(OC)c2)S/C1=N\c1cccc(C(=O)O)c1 101548867 BDHBFHDGLRVHIX-AJAIVCGRSA-N 549.399 4.332 30 40 KIEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccc(C(C)C)cc1 102870119 QAXULDUSNGGZMI-CZNAVJSXSA-N 540.682 4.443 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1 226815705 HVGAGKNTAUIYQJ-LYIKPUAMSA-N 641.553 4.029 30 40 KIEB CC12c3ccccc3C(C=O)(c3ccccc31)[C@H]1C(=O)N(c3ccccc3I)C(=O)[C@H]12 408876661 QUTCHAZTURTGIF-OBBBYGQCSA-N 519.338 4.215 30 40 KIEB CCN1C(=O)N/C(=C/c2cc(I)cc(I)c2OCc2ccccc2C#N)C1=O 409237347 IFQXCTDJVJIBGX-CAOOACKPSA-N 599.166 4.259 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)OCC)c([N+](=O)[O-])c1 409319416 FVMUSEPTUCKGIT-UHFFFAOYSA-N 561.389 4.243 30 40 KIEB C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@H](C)NC(=O)c1ccccc1 409347680 QLSLHEIBMNIBPZ-INIZCTEOSA-N 506.657 4.498 30 40 KIEB C=CCOc1cc(Br)c(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OCC 409376565 ZMIRCYPPVCPLPM-UNOMPAQXSA-N 509.422 4.461 30 40 KIEB C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(N=3)c3ccccc3CC2)cc1 59678094 VECMZUJRODHKTL-RGFRMHDHSA-N 519.582 4.239 30 40 KIEB Cc1ccc(S(=O)(=O)OC[C@H]2[C@@H]3C=C[C@@H]([C@H]4C=C[C@H]34)[C@@H]2COS(=O)(=O)c2ccc(C)cc2)cc1 104151312 JWRYZBIHAGRYPJ-HZOVOTIMSA-N 500.638 4.265 30 40 KIEB CC(=O)OC[C@@H]1O[C@H](n2c(C)c(/N=N\c3ccccc3)c(C)c(C#N)c2=S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 104308826 YBULWSINJFBFMG-NXMUOJMESA-N 598.634 4.377 30 40 KIEB CCOc1cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1cccc([N+](=O)[O-])c1 408939541 BIKMCXDLWOWSRS-ROHOFUQQSA-N 663.684 4.093 30 40 KIEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCc1ccc2c(c1)OCO2 409343697 IPYPCBAQPHLQHS-UHFFFAOYSA-N 524.327 4.063 30 40 KIEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCC(=O)Nc1ccc(Cl)cc1 409408332 XTHMLEVUTBRBGK-YKTUVVHCSA-N 514.365 4.161 30 40 KIEB CC(C)(C)COC(=O)[C@H](CCONC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C 1772715010 ZSINYXWQBQNWSQ-INIZCTEOSA-N 546.662 4.196 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(OC)cc2)nc1C 9046439 HUGBOKVFMHASMI-FQEVSTJZSA-N 508.552 4.347 30 40 KIEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1Cl)c1ccc(Br)cc1 20066064 NXNGIRRRXSYNBV-FQEVSTJZSA-N 505.796 4.013 30 40 KIEB COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 70692355 MAEPYJUICLHISC-LCMHBRSTSA-N 538.685 4.289 30 40 KIEB biogenic Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N/N=C/c1c(C)nn(-c2cccc(Cl)c2)c1Cl 97980881 VAQRRDXMIMIQAT-WYMPLXKRSA-N 525.487 4.367 30 40 KIEB CCN(CC)c1ccc([N+](=O)[O-])cc1/C=N/c1ccc(N2CCCCC2)c(S(=O)(=O)N2CCOCC2)c1 100187485 BAMDUKNYAZSMDL-NHFJDJAPSA-N 529.663 4.203 30 40 KIEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(Br)c1 169692398 IDYNZMLPKFQGDY-JBZDTAIVSA-N 552.487 4.367 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC#N)c(I)c3)c(=O)n2[C@@H]1c1ccc(F)cc1 408818459 VMOLPGJHSVALMW-JAORQVBISA-N 729.309 4.049 30 40 KIEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1 408915103 PDCLVLZYRZINEU-ARYJOXFRSA-N 526.639 4.009 30 40 KIEB C=CCOc1c(Cl)cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1Cl 408939148 AZHYSMZROQAVTF-IFFKDRNLSA-N 593.464 4.079 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)c(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(OC)c1 408940867 CMFFBLLCNXIRHN-NHENMLNDSA-N 806.523 4.429 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2ccc(C)cc2C)c1C 408943624 FYUTXLZHWDQUHL-DTJLTPKNSA-N 589.693 4.231 30 40 KIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCC(=O)N1CCOCC1 409303818 JWEUJRAVZPGZOA-UHFFFAOYSA-N 598.679 4.003 30 40 KIEB NC(=O)COc1c(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409303948 IRYUYADUEJROIL-UHFFFAOYSA-N 562.336 4.227 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O[C@@H](C)C(=O)OC 409319893 NHIVHQVTOBSFLL-HNNXBMFYSA-N 515.408 4.000 30 40 KIEB COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OC(C)=O 1531131604 VIYMNQJGZDJJDI-ROTLSHHCSA-N 502.365 4.281 30 40 KIEB COc1ccc(CCN2C(=O)[C@](NC(=O)c3ccccc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1OC 2396846 LUGPNNAWRNPAEU-MHZLTWQESA-N 530.543 4.463 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1cccc(OC)c1OC 2731708 ALMHLXIUGNCDQK-QYBDOPJKSA-N 507.583 4.264 30 40 KIEB COc1ccc(NC(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)c([N+](=O)[O-])c1 6136527 SNHQPEAIQPWOBR-UHFFFAOYSA-N 516.539 4.366 30 40 KIEB O=[N+]([O-])c1cccc(-c2ccc(/C=N/Nc3nc(Nc4ccc(F)cc4)nc(N4CCOCC4)n3)o2)c1 13476464 JABFKKUHOWKURP-CVKSISIWSA-N 504.482 4.205 30 40 KIEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 32507559 GAQAVGLCWOMCDH-MALQWJOCSA-N 504.939 4.083 30 40 KIEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccccc2F)nc1C 97952964 HXZQOFAKBVFLTE-NRFANRHFSA-N 536.537 4.488 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(I)cc(I)c4O)c(=O)n32)cc1 408857866 PHJYDIBIQYJWMP-AFHVAHMMSA-N 728.346 4.278 30 40 KIEB O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(I)c3)C(=O)[C@@H]12 408917860 CARGLDUBRAXURE-YCIYHOANSA-N 505.311 4.041 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1c(OC(C)C)ccc2ccccc12 408941217 CNDFDZWGMKHTPL-NLOQQICJSA-N 576.650 4.148 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cn(Cc2ccc(C#N)cc2)c2ccccc12 408950050 MACGDDJNCBGQJB-IRGRXUBOSA-N 622.682 4.082 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)c(OCc2ccccc2C#N)c([N+](=O)[O-])c1 408950620 MKGJXZJKMQCSCJ-KAXZEMDMSA-N 723.537 4.328 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1ccc(OC)c(OC)c1 2072989 NEONZPPNJGRPFD-WINIVTDRSA-N 507.583 4.264 30 40 KIEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccc(Cl)c1 8836971 VKESJJMYOMJTLY-IAMBOQNYSA-N 502.011 4.225 30 40 KIEB CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 32502695 JJNURKGBINSCLM-DKMLNRGDSA-N 511.713 4.403 30 40 KIEB C=C(C)CN1C(=O)[C@]2(N[C@H](Cc3ccccc3)[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)c2ccccc21 103012533 HTPUQDFPACVWLH-QUOGVSKYSA-N 512.009 4.478 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc(OC)c1OC 111495034 MGGJRKSOHPQSJZ-CSJROMOCSA-N 562.688 4.331 30 40 KIEB CNN=Cc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)[C@@](C)(OC=C[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)C=CC=C(C)C(=O)N2)O4 263602839 MVPSNUWRKWHCMB-BJJRCQDQSA-N 753.846 4.307 30 40 KIEB COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(I)c(OCC#N)c(OC)c4)c(=O)n32)c1 408780691 IEQCDKQPURVVAT-ZGOFBEGVSA-N 692.535 4.398 30 40 KIEB CCCC1=C(C(=O)OCC)[C@@H](c2cccc(OC)c2)n2c(s/c(=C\c3cn(CC#N)c4ccccc34)c2=O)=N1 408922122 NORQBCQIHQXVCH-DBXPASCUSA-N 540.645 4.065 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccc(OCC#N)c4)c(=O)n32)cc1 408948961 QCPJRKICZQCQHJ-RBRLEXCSSA-N 550.640 4.175 30 40 KIEB C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(OCC)c1OCC 409035224 PEIZUXLCUORGJW-OKGRRGNVSA-N 532.662 4.324 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OC)c1OCc1ccc(C(=O)O)cc1 409063569 CMWLCIDBLGGOHI-BUVRLJJBSA-N 570.554 4.154 30 40 KIEB C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OC)cc1)C(C(=O)Nc1ccccc1)=C(C)N=2 409093472 ZQUXLHSGHSZVQV-QVOHLBINSA-N 537.641 4.447 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(=O)N2CCOCC2)c(OC)c1 409312178 DQWWGHSLGQSDLE-UHFFFAOYSA-N 683.341 4.235 30 40 KIEB COC(=O)COc1c(Br)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 1531385005 RDSZMWYNXLGUSD-LGJNPRDNSA-N 537.326 4.168 30 40 KIEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 1822639 LSEGUJGWGSZIHB-IVNHJSRESA-N 502.636 4.271 30 40 KIEB CCN(CC)C(=O)[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/c2ccc(N3CCOCC3)c(S(=O)(=O)N3CCCCC3)c2)C1 100187232 LPBDXPBGPARSTL-LJISFOLRSA-N 640.807 4.441 30 40 KIEB COc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCN2CCOCC2)cc1OC 102503531 UWMHVHMFWIPGJZ-QMMFTLRZSA-N 572.658 4.345 30 40 KIEB Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Br)cc2)cnn1-c1ccccc1 102504919 RHRAAGQDBLOANB-AYWGPLOBSA-N 523.431 4.317 30 40 KIEB COC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(C#N)cc3)c(OC)c2)C1=O 205738774 TYFPSMUSUHBJST-GIJQJNRQSA-N 517.357 4.118 30 40 KIEB C[C@H]1O[C@@H](O[C@H]2CC[C@]3(/C=N/CCc4ccc(F)cc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@@H]1O 257199130 UGHBHGHMKLPTQY-OSXICOTJSA-N 655.804 4.033 30 40 KIEB C#CCOc1c(I)cc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(F)cc1)C(C(=O)OCC)=C(C)N=2 408803013 KJOJTAGJTIQMDN-AFHVAHMMSA-N 681.321 4.317 30 40 KIEB CCOc1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc(Br)c1OCC(=O)O 408930128 SJZVZJUCXVWWML-HLUWJQTDSA-N 576.469 4.382 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(OCc2ccc(C#N)cc2)c(Br)c1 408949546 LPXBGKLECDVHEF-NJJIWPJDSA-N 678.540 4.420 30 40 KIEB COC(=O)COc1c(Br)cc(Cl)cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O 409279155 GCOYIIOUUDNYHU-UHFFFAOYSA-N 543.599 4.317 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 409407998 WKFRYXPXNQEKCN-KLDKWKSESA-N 587.370 4.318 30 40 KIEB COc1cc([C@H](CC(=O)N[C@H](C)C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@@H](C)CC2=O)ccc1O 1547208935 MKZRDDCHZVQOGZ-HMRLXCQKSA-N 776.239 4.293 30 40 KIEB biogenic C[C@@H](C(=O)Oc1ccc([C@@H]2C3=C(N=C4C2=C(O)N(C)C(=O)N4C)c2ccccc2C3=O)cc1)N1C(=O)c2ccccc2C1=O 1261884 RPCRLTMKVRIATP-QMHKHESXSA-N 588.576 4.147 30 40 KIEB CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1 15837164 HXMIIGDBNXUJSX-CCLHPLFOSA-N 504.627 4.434 30 40 KIEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1coc2ccc(C)cc2c1=O 20190912 UNHASRZMNROZFB-VSUDMRMVSA-N 525.623 4.011 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(Br)c(OC)c(OCC)c1 49762869 JIEFQQPPIBLUAL-OACQNMCBSA-N 536.419 4.033 30 40 KIEB COc1cc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)ccc1OS(=O)(=O)c1ccc(F)cc1 59597008 NUMQMBMRKMYAJC-UHFFFAOYSA-N 513.510 4.395 30 40 KIEB C=C1[C@@H](C(=O)Nc2ccc(I)cc2)[C@H]1C(=O)Nc1ccc(I)cc1 97976814 VAKDIXJAPSSPRM-IYBDPMFKSA-N 544.130 4.275 30 40 KIEB CC(=O)O[C@H]1C(=O)/C=C/C(=O)[C@@]23C(=O)N[C@@H](Cc4c[nH]c5ccccc45)[C@@H]2[C@H](C)[C@@]2(C)O[C@H]2[C@@H]3/C=C/C[C@H](C)/C=C/1C 100091817 AZLAYOMQTNEYFJ-YZYWEBORSA-N 570.686 4.403 30 40 KIEB in-vitro C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N[C@H]3S/C(=C\c4ccc(OCC(=O)O)cc4)C(=O)N32)cc1 100307336 IULFRWXTLHYZAF-IKGGFVDHSA-N 536.606 4.096 30 40 KIEB N#C/C(C(=O)Nc1ccc(Cl)cc1)=c1/s/c(=C/c2cccc(Br)c2)c(=O)n1-c1ccccc1 100989034 WOWLQGRMBZJBQX-HVXMNXMMSA-N 536.838 4.457 30 40 KIEB N#Cc1c(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]3C2=O)[C@H]2[C@H]3C(=O)N(c5sc6c(c5C#N)CCCC6)C(=O)[C@@H]3[C@H]42)sc2c1CCCC2 102352896 CJIAIVVTPCBNRM-NAHKDHJCSA-N 594.718 4.284 30 40 KIEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccs1 102534997 JYPLSVUNVKYSSP-CJJGVWJISA-N 518.635 4.389 30 40 KIEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102887601 SINWOAHAWWTCGX-UUALVTFQSA-N 506.643 4.428 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 103903765 UTJKKVDDUQAAIG-JPAPTLSNSA-N 602.672 4.402 30 40 KIEB C#CCOC(=O)c1cc(I)c(OCc2cccc(Br)c2)c(OC)c1 226326344 AVDUMRDTWBUSGZ-UHFFFAOYSA-N 501.114 4.431 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cn(Cc2ccc(F)cc2)c2ccccc12 408947662 JLGWZIYVAZDUCA-VEFLAUPGSA-N 615.662 4.349 30 40 KIEB COc1cc(/C=N/NC(N)=S)cc(I)c1OCCOc1cc(C)ccc1C(C)C 408973826 VMIOCLOUNQMGGE-WYMPLXKRSA-N 527.428 4.357 30 40 KIEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1O 409304580 SBDKPGPBSNHMNA-UHFFFAOYSA-N 501.562 4.480 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1Br 409376799 CZKLFRZFMOTJJE-WJDWOHSUSA-N 542.249 4.272 30 40 KIEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(I)c(Oc2ccc([N+](=O)[O-])cn2)c(I)c1 409405872 PENMDZVKACAMID-GNTOHDJUSA-N 656.174 4.132 30 40 KIEB CC(C)(C)Oc1c(I)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I 409408285 XHKPQKNUVYACGY-GVAFMPQTSA-N 590.199 4.214 30 40 KIEB CC[C@@H]1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3cc(Br)ccc3Br)c2)NC1=O 6271794 PIXBHKPEFIQJEL-LKKXKRCMSA-N 561.277 4.311 30 40 KIEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCOC)cc1OCC 102538073 DZDNTOOPHGAGRR-IOUQRVAPSA-N 507.583 4.432 30 40 KIEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)cc1C 102878187 BUCOHVFIGAAKAO-TXTDGAROSA-N 552.668 4.335 30 40 KIEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(I)c(OCc2ccccc2C#N)c(OC)c1 409122603 ADJSSPUFALWCSX-OAQYLSRUSA-N 586.382 4.215 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC(=O)OC 409322389 JVNSLXLYHCDRMY-AWEZNQCLSA-N 502.365 4.115 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)OC)c([N+](=O)[O-])c1 409326764 NUKJTBBPNCKIAY-ZIAGYGMSSA-N 531.363 4.403 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O[C@H](C)C(=O)OC 409334608 UISBPKWCGULSHA-UONOGXRCSA-N 531.363 4.403 30 40 KIEB CC1=C[C@H](C)CC=C[C@@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)CCC(=O)C1=O 1069996288 RIZAHVBYKWUPHQ-NIFFLUPNSA-N 528.649 4.265 30 40 KIEB in-vitro Cc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc2n1CC(=O)N1CCOCC1 1531202008 MGTWHLPUFYHEFH-UHBFCERESA-N 564.484 4.461 30 40 KIEB COc1cc([C@H](CC(=O)NCCC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@@H](C)CC2=O)ccc1O 1547212335 FHNXUSFUYRPOCV-WKSMHNOWSA-N 776.239 4.294 30 40 KIEB biogenic O=C(Nc1ccc2c(c1)OCCO2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc2c(c1)OCCO2 8398319 CSSGLUZFDAKWJX-UHFFFAOYSA-N 556.362 4.347 30 40 KIEB C=C(c1nc2ccc(Cl)cc2[nH]c1=O)[C@H](O)c1ccc([C@@H](O)C(=O)c2nc3ccc(Cl)cc3[nH]c2=O)cc1 8653589 BQTSHKGFVYSUCO-BJKOFHAPSA-N 549.370 4.130 30 40 KIEB COc1cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc(Cl)c1OCc1ccccc1C#N 408569365 VZDMHPYNELBCAT-BYGVMDBSSA-N 518.957 4.321 30 40 KIEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)cc1 408830309 MBSYEIQVILVIRR-LUDQZLGDSA-N 546.954 4.006 30 40 KIEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 408869743 RGEOLQPVUOWNPH-NWSUVBESSA-N 539.591 4.030 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc(C)cc2)c(OC)c1 408943618 FWZOIRKMHUEBFI-ROHOFUQQSA-N 618.687 4.103 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCCOC)=C(C)N=3)cc(OCC)c1O 409013992 LMVJUVKCKQGNDL-IAOUMNOZSA-N 592.714 4.045 30 40 KIEB CC(C)Oc1c(I)cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1I 409364235 NRSZFRYBXADIDT-JVXRTKMDSA-N 602.210 4.070 30 40 KIEB COC1=C[C@@H](C)O[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@](O)([C@H](C)O[C@H]6C[C@@H](O)[C@H](O)[C@@H](C)O6)[C@@]5(C)CC[C@@H]43)C2)C1=O 1083040735 CGUNKFNCRCGQRL-BAKQNMGUSA-N 604.781 4.172 30 40 KIEB biogenic CO[C@@H]1C=CO[C@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C 1085194910 JQXXHWHPUNPDRT-CBUCYXMLSA-N 822.953 4.335 30 40 KIEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(O)cc1 2074443 BZRFUTXIRYJSFC-CCLHPLFOSA-N 507.583 4.351 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC(C)C)cc3)[C@H]2c2cccnc2)nc1C 9192795 FKGKYRTYKGBOQH-HXUWFJFHSA-N 507.568 4.451 30 40 KIEB COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N\c3ccccc3)S2)cc1 100109832 SOUFJIBGWQLMNJ-HIDJJAHFSA-N 517.563 4.362 30 40 KIEB Cc1[nH]c2ccccc2c1/C=N/Nc1nc(Nc2cccc(Br)c2)nc(N2CCOCC2)n1 103352487 BZJIXOKUTLPXAG-AFUMVMLFSA-N 507.396 4.450 30 40 KIEB CCOC(=O)COc1ccccc1/C=C1\SC(NC(=O)c2ccccc2Cl)=C(C(=O)OCC)C1=O 409054217 SPCAOMNRNKTIEK-UYRXBGFRSA-N 515.971 4.143 30 40 KIEB C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)c(OCC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1OCC 409081553 PYXGCWXIZAZQQS-PIXWUVMMSA-N 655.567 4.379 30 40 KIEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cn(CC#N)c4ccccc34)c(=O)n2[C@@H]1c1ccc(Cl)cc1 409100878 XCBHDSLMFGWOCL-OCEWKHMESA-N 544.080 4.235 30 40 KIEB N#Cc1ccc(NC(=O)[C@@H](OC(=O)c2ccccc2Cl)[C@@H](OC(=O)c2ccccc2Cl)C(=O)O)cc1 409381644 VEMKRHLSFGDZKW-LEWJYISDSA-N 527.316 4.339 30 40 KIEB CCOc1cc(/C=N/NC(N)=S)cc(I)c1OCc1ccc(Br)cc1 409384045 XTLCKYMCNMMMQP-ZVBGSRNCSA-N 534.217 4.199 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(OCC(=O)OC)c(OC)c1 1531162053 ULSCDXWTHPBMFV-OPEKNORGSA-N 614.234 4.159 30 40 KIEB COc1ccc(/C=N/N=C2/S[C@H](CC(=O)Nc3ccccc3)C(=O)N2c2cccc(O)c2)cc1OC 13689046 JOCGLJLOUSPAJG-COSJLYJISA-N 504.568 4.277 30 40 KIEB COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 70692354 MAEPYJUICLHISC-SIJHDRGXSA-N 538.685 4.289 30 40 KIEB biogenic C/C(=N/NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Cl)c(Cl)c1Cl 97980885 OVCJRVVMZAOJGA-MSXFZWOLSA-N 521.879 4.378 30 40 KIEB C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O 107541296 VRZPNPRMPYMDFB-SUAMDDGLSA-N 578.687 4.037 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1 245229487 YXSLYWPIYKCFRQ-NYXCYPKBSA-N 594.553 4.187 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc(OCC)c1OC 408741734 NNRMGXAVUQWRKM-WOJGMQOQSA-N 501.402 4.416 30 40 KIEB C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1I 408937954 RGBGPFRGFVTKAC-XKKBFUJGSA-N 770.383 4.037 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2cccc(C)c2C)c1C 408938029 AHFGTMINOFAXGR-QUOQSOQVSA-N 589.693 4.231 30 40 KIEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc(OCC)c1OC 409192792 BHGVDXDLILAXOQ-HKOYGPOVSA-N 521.639 4.208 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)OCC)c([N+](=O)[O-])c1 409320565 DJYNHXYUTXNTJV-AWEZNQCLSA-N 531.363 4.232 30 40 KIEB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1OCC(=O)Nc1cccc(F)c1 409399782 MGKHIJQJGQOJBP-UUYOSTAYSA-N 563.538 4.053 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 33834212 FMAAISCTKGNZTE-JWFGRAFASA-N 519.594 4.450 30 40 KIEB CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)c1 97969724 LJOZNGHQKMCQGX-MUUNZHRXSA-N 550.652 4.327 30 40 KIEB CC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 100069418 SWGQYBVQWKVNFZ-GVMLUORFSA-N 528.590 4.058 30 40 KIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(OC)cc2)cc1 102517185 WWJRUUCIZCJCGS-YDJIHCHBSA-N 508.552 4.272 30 40 KIEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)c1C 102542165 GFDARXYNNCGIMI-DHJMZRGKSA-N 537.657 4.076 30 40 KIEB Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)cnn1-c1ccccc1 102865640 QNLWROADDNLDFL-UUALVTFQSA-N 528.653 4.232 30 40 KIEB CO[C@H]1O[C@@H]2CC[C@@H](c3ccccc3)O[C@@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1 104222524 UZBDQNWGGGMJJG-XYDZEHMXSA-N 588.700 4.443 30 40 KIEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Br)c1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 408764292 WOYITOKIIAWPPM-SSDVNMTOSA-N 596.328 4.396 30 40 KIEB C#CCn1cc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)c2ccccc21 408769013 KYCUPCBDAICBDW-GRXWAMFVSA-N 620.525 4.166 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OCC#N)ccc4ccccc34)c(=O)n2[C@@H]1c1ccc(C)cc1 408832282 RUEMKLFNRRKVFI-DBXPASCUSA-N 523.614 4.162 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@@H]1c1ccccc1 408861547 CVOYPGCHRMXTAM-XQNWCSQWSA-N 535.625 4.249 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCC)c(Br)c1 408955032 PZZWHMBOKPORIG-XMJORCLOSA-N 625.904 4.022 30 40 KIEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1Oc1ccc([N+](=O)[O-])cn1 409298491 OGPGUXSGLWFLSX-UHFFFAOYSA-N 540.330 4.462 30 40 KIEB CN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccc2I)c2ccccc2S1(=O)=O 2359363 FPWVPUHIWACVMF-UHFFFAOYSA-N 545.354 4.334 30 40 KIEB O=[N+]([O-])c1cc(/C=N/Nc2nc3nonc3nc2Nc2ccc(I)cc2)ccc1Cl 6444948 VDVWFJTYFNNHSB-DNTJNYDQSA-N 536.677 4.369 30 40 KIEB CCC(=O)O[C@]1(C(=O)SCF)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 13760506 WMWTYOKRWGGJOA-LICBFIPMSA-N 500.579 4.430 30 40 KIEB biogenic C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2ccccc2F)nc1C 97952963 HXZQOFAKBVFLTE-OAQYLSRUSA-N 536.537 4.488 30 40 KIEB Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)CCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 101313198 CELIYUMDELYSFX-INGUHVLVSA-N 507.475 4.300 30 40 KIEB Cc1cc(N(CCCOS(C)(=O)=O)CCCOS(C)(=O)=O)ccc1/C=N/c1cc(Cl)c(O)c(Cl)c1 104147599 CTQNARHPXPOLOX-MFKUBSTISA-N 567.513 4.297 30 40 KIEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1OC 409243063 VDCYAPLQTXQXFV-VCHYOVAHSA-N 566.348 4.126 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(=O)O)c(OC)c1 409333986 QGASTKSBLJZLMU-UHFFFAOYSA-N 614.234 4.460 30 40 KIEB C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21 409391430 YQTWPSBJJZOCTP-CJJGVWJISA-N 567.070 4.430 30 40 KIEB COC(=O)[C@H](C)Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1I 409403024 KGQUTKLWUNBWBL-INIZCTEOSA-N 553.356 4.491 30 40 KIEB CO[C@H]1OC[C@@H](OC(=O)c2c(C)cc(C)cc2C)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OC(=O)c1ccccc1 4934385 WDWMBZKMGRJPHK-KLCYUCRKSA-N 568.644 4.448 30 40 KIEB COCCN1C(=O)/C(=C\c2ccc(OCC(=O)OC)c(Br)c2)S/C1=N\c1ccccc1 9311522 XHNVCJUOQWWUKS-XFKFKZEQSA-N 505.390 4.251 30 40 KIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C(=O)OC)cc1 20330836 NLEGUPOJNQJZRX-IQGLISFBSA-N 506.599 4.107 30 40 KIEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(F)cc1 102491272 RZUASUGGNPKFOL-DFXXOVSGSA-N 530.596 4.467 30 40 KIEB O=C(/N=C1\c2ccccc2CN1c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1 102932171 VHAGASWJZUFYSK-OWWNRXNESA-N 592.743 4.253 30 40 KIEB C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl 225800129 LYBZSGWLNLBCJU-UHFFFAOYSA-N 514.028 4.481 30 40 KIEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 408596930 WGTQTNWSBFAKNA-QHCPKHFHSA-N 537.642 4.117 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)ccc1OCc1ccc(Br)cc1 409035053 IVMHCBCQKUCJCV-LTRXGSDFSA-N 507.384 4.424 30 40 KIEB N#Cc1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(/C=N/N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@H]67)[C@H]5C4=O)(c4ccccc43)[C@@H]2C1=O 409035426 JTWAYCCAWJNFOO-CCTSOIJBSA-N 590.639 4.148 30 40 KIEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2C#N)c(I)c1 409131262 MXKWSRCRJMOVMH-NRFANRHFSA-N 556.356 4.206 30 40 KIEB N#Cc1ccccc1COc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1I 409218941 YSBSJPRGKZNIRB-WSDLNYQXSA-N 596.356 4.412 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 409342848 HLUNVFZEQVNAIU-UHFFFAOYSA-N 506.415 4.440 30 40 KIEB COC(=O)COc1ccccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccc(OC)cc1OC)C3=O 524729707 FRZGWBAZIBJXHA-AYUJEJKZSA-N 516.502 4.313 30 40 KIEB biogenic CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)OC(C)C)c(OC)c1 1531263118 NGCNPBQERVKBMJ-UVHMKAGCSA-N 546.418 4.341 30 40 KIEB CS(=O)(=O)O[C@H]1CO[C@@H](c2ccccc2)O[C@@H]1[C@H]1O[C@@H](c2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]12 4804741 QZRQJAIZGFNLMK-YOZNJETKSA-N 554.617 4.042 30 40 KIEB COc1cc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])cc(OC)c1OC 12529228 JGGMNMWKCIKWGQ-AFUMVMLFSA-N 514.560 4.484 30 40 KIEB COc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc([N+](=O)[O-])c1O 97939611 WMTXUNDSEIEXRZ-RLJZQAMKSA-N 540.594 4.454 30 40 KIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cc(OC)c(OC)c(OC)c1 97953979 LVSDALQQGYBVTG-DWXRJYCRSA-N 538.641 4.346 30 40 KIEB O=C(C[C@H]1S/C(=N/c2ccc(OC(F)F)cc2)N(C[C@@H]2CCCO2)C1=O)Nc1cccc([N+](=O)[O-])c1 102961977 HKDCETFLOKLSJB-IAYOLJGFSA-N 520.514 4.336 30 40 KIEB C=CC[N+]1([C@@H]2C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1 253617884 YXRDKMPIGHSVRX-FXUUCPAJSA-N 529.786 4.408 30 40 KIEB CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(Br)c1OC(=O)c1ccc(OC)cc1 408891399 QBOAZWAFWCXVSK-MFKUBSTISA-N 533.400 4.388 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)ccc1OCc1ccc(C#N)cc1 408947432 JHQIKZWXHZQVJE-XTOVWCNTSA-N 678.540 4.420 30 40 KIEB COc1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(/C=N/N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@H]67)[C@H]5C4=O)(c4ccccc43)[C@@H]2C1=O 409044597 HABHGTJVSLWQCK-DVMGHVSDSA-N 595.655 4.285 30 40 KIEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1 409133596 LQIISLZHURPFBD-HXUWFJFHSA-N 529.343 4.401 30 40 KIEB CC[C@H]1CCCCN1[S@](=O)(O)=C1C=CC(=NC(=O)CSc2nnc3c(C)cc4cc(OC)ccc4n23)C=C1 409416043 SPOYFVJWMJEWBP-NRFANRHFSA-N 553.710 4.495 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1OCC(=O)N1CCOCC1 1531333412 NNEHCIQXIFAJTA-RWPZCVJISA-N 561.864 4.275 30 40 KIEB CCOc1ccc(-n2c(=O)/c(=C\c3ccc(OC(F)F)cc3)s/c2=C(/C#N)C(=O)c2ccccc2)cc1 6270412 HIQDAVKLFNPNPY-QCKPYFJXSA-N 518.541 4.285 30 40 KIEB CCCCOc1ccc(/C=c2/s/c(=C(/C#N)C(=O)Nc3ccccc3OC)n(-c3ccccc3)c2=O)cc1 12273797 YBOBAKNLJBFGLM-QAHCRKKQSA-N 525.630 4.228 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccccc2OCC)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 33602800 ZDTKTDHNKGUBBF-GOSISDBHSA-N 509.632 4.022 30 40 KIEB CCN(CC)c1ccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 101301607 ZIXXGUMNSDGNAQ-KUWYHFEWSA-N 586.780 4.270 30 40 KIEB Oc1c(I)cc(/C=N/NCc2ccc(Cl)cc2)cc1I 408712084 YTUMWWLJFUFGQF-UFWORHAWSA-N 512.516 4.379 30 40 KIEB CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc(Br)c1OCC(=O)OC 408796923 QMLORZYCBHVVEL-OAQYLSRUSA-N 542.382 4.141 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1 408956359 RHGGKEJHIBGMHE-KKVRIENKSA-N 684.102 4.356 30 40 KIEB C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC 409106225 MRNBOBDOBTZFTO-QPJBPQEWSA-N 656.599 4.457 30 40 KIEB CC[C@H]1CCC[C@H](O)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@H]4C(C)=C[C@H]3[C@@H]2CC(=O)O1 1078028587 PGGPPEHRBUYMQU-QEGHUGIASA-N 604.781 4.398 30 40 KIEB biogenic CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)C(=O)O)c([N+](=O)[O-])c1 1531245312 ZTJPOPFRTNPWRK-QBUCDHFLSA-N 517.336 4.315 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(C)c(Br)c4)c(=O)n32)cc1 2189701 RHXYLDIUBURPGR-FCKOQQNDSA-N 553.478 4.434 30 40 KIEB COc1ccc(NC(=O)C[C@@H]2S/C(=N/S(=O)(=O)c3cccs3)N(C3CCCCC3)C2=O)cc1 36629343 ZPONXGMLERHZHI-IPVOUAOMSA-N 507.659 4.107 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(OC)cc2OC)nc1C 97956848 KNTLCWNUWBWTKM-OAQYLSRUSA-N 538.578 4.355 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@@H]2c2ccccc2OC)nc1C 102697575 WZKVISVWKKWBJU-NHFXJNLRSA-N 508.552 4.190 30 40 KIEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@H]3c3ccc([N+](=O)[O-])cc3)cc2)c1 102734567 SASPNPZESNLNKF-CZNAVJSXSA-N 515.566 4.466 30 40 KIEB Cc1nc2sc3c(c2c(=O)n1/N=C/c1cc(I)c(O)c(I)c1)CCCC3 408719527 RZYACTWLWLYOLI-ODCIPOBUSA-N 591.212 4.442 30 40 KIEB C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1OC 408724648 AUUFMEHHCGRCET-UBXANZILSA-N 575.506 4.196 30 40 KIEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)cc(I)c1OCC(=O)O 408907869 PQNFERADMXXNIS-HLNFITAXSA-N 538.363 4.305 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)n(CC#N)c4ccccc34)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408937007 JCDUCSUWXHKIJI-YNMQQHPQSA-N 554.672 4.372 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)ccc1O 409000278 YHLLDQKWKHKVAA-WLPTYJMBSA-N 599.503 4.012 30 40 KIEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc1Br 409061362 WJTUFPYVEVMAQY-VDVOPKRNSA-N 519.373 4.323 30 40 KIEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 409095290 HKUXVEOPPGEROY-HRIDGTDGSA-N 582.682 4.252 30 40 KIEB CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc(I)c1OC 409158231 XSTMGCBBSOSVJB-SRVANGTOSA-N 607.470 4.405 30 40 KIEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(I)c1O 409290531 UGUPDCMTVAKMPW-UHFFFAOYSA-N 528.144 4.059 30 40 KIEB CN(C)c1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(OCC(N)=O)c1 409306868 QZOFVZCKQOICAS-UHFFFAOYSA-N 515.957 4.275 30 40 KIEB CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N(CCC#N)c2ccccc2)c1 3239921 YYODGKZTVLJROG-UHFFFAOYSA-N 529.977 4.408 30 40 KIEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(Oc2ccccc2)c1)c1ccc2c(c1)OCCO2 8383660 ZPQLWYNJIHSWNW-MUUNZHRXSA-N 542.588 4.161 30 40 KIEB CCOc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1OCC 98000349 WCGCVXRSLMAXMW-AREMUKBSSA-N 622.726 4.444 30 40 KIEB CN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 100116537 PLGACQRCZCVKGK-UHFFFAOYSA-N 557.222 4.207 30 40 KIEB in-vitro COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)c1C 102875467 WUBBWFZJSFPEOH-ZZIWUOEGSA-N 518.614 4.424 30 40 KIEB COc1cc(Cl)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1OCC(=O)N1CCOCC1 409280997 KAZJBYPOTOMCLJ-UHFFFAOYSA-N 591.890 4.238 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cc(C(=O)O)cc(C(=O)O)c2)c1C 409298223 NXEPDYAOJAMFQC-UHFFFAOYSA-N 537.370 4.408 30 40 KIEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)OC 409298458 NFMBVDZJFVYHNX-UHFFFAOYSA-N 508.531 4.185 30 40 KIEB Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(O)cc1 9272988 ONNQBXSLLZVFJW-MUUNZHRXSA-N 528.605 4.190 30 40 KIEB Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2c(C)cc(Br)cc2C)c1 32507227 UIMACCUIZYXOAX-MCNQUGEWSA-N 507.475 4.218 30 40 KIEB COc1ccc(CNC(=O)[C@@H](C)[C@@H]2CC[C@@]3(C)CC[C@H](NC(=O)c4ccc(C#N)cc4)[C@@H](C)[C@@H]3[C@H]2O)cc1 67898901 HKIOXWZXRPBGDJ-BYVDQUEZSA-N 517.670 4.441 30 40 KIEB biogenic,in-vitro C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/CCc3ccc(F)cc3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 70673657 GIMYQAYEDROUKU-QDIYMNNXSA-N 525.661 4.152 30 40 KIEB biogenic CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccc(Br)c1 102535408 HTDUCHDXBPBFDT-IAMBOQNYSA-N 546.462 4.334 30 40 KIEB N#Cc1c(N)nc(S[C@@H]2CC(=O)N(c3ccc(Br)cc3Cl)C2=O)c(C#N)c1C1CC1 113564349 HUWXCXDYHWLPGZ-OAHLLOKOSA-N 502.781 4.125 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cn(Cc2ccc(F)cc2)c2ccccc12 408947660 JLGWZIYVAZDUCA-JJUCPSHKSA-N 615.662 4.349 30 40 KIEB CCOc1cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1cccc(F)c1 408958546 WGEGPIOWNYWDCF-XQFWEPFESA-N 636.677 4.324 30 40 KIEB CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(N)=O 409292002 ZDJCYCSOXSAUEO-UHFFFAOYSA-N 627.277 4.206 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O[C@H](C)C(=O)O 409310401 AAVJQYJADAGSCM-QWHCGFSZSA-N 517.336 4.315 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)C(=O)OC)c(OC)c1 1531304701 TYWJNLPHDZUQJK-IXORVSQSSA-N 516.392 4.333 30 40 KIEB CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1 23077857 YMJFTKCCPUYGJL-MUUNZHRXSA-N 519.623 4.293 30 40 KIEB COC(=O)C1=C(C)N(c2ccc(F)cc2)/C(=C\c2ccc(OCC(=O)NCCc3ccccc3)cc2)C1=O 58882542 GQHZEBNVXHSBSI-ITYLOYPMSA-N 514.553 4.441 30 40 KIEB C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1 59654481 OVSHISKVRCQTSP-DEOSSOPVSA-N 562.648 4.275 30 40 KIEB Fc1ccccc1COc1ccc(Br)cc1/C=N/Nc1nc(N2CCCC2)nc(N2CCOCC2)n1 100410533 XYJMRPHSAYAHGG-LQKURTRISA-N 556.440 4.235 30 40 KIEB COc1c(F)c(F)c(C(=O)NC(=S)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c(F)c1F 112231501 OQKPRXYJGSPWRC-UHFFFAOYSA-N 540.417 4.016 30 40 KIEB C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(C)N=3)cc1OC 408726627 OXEMTXOZILFGAE-AQIZGWBQSA-N 629.529 4.151 30 40 KIEB C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3cccc([N+](=O)[O-])c3)c(I)c2)C(=O)NC1=S 408902006 DLSZOXNPOVHRND-OVCLIPMQSA-N 675.242 4.196 30 40 KIEB CCN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)SC1=Nc1ccc(N(C)C)cc1 408960368 FGDNDPHGIJXTJA-KSVGNYRWSA-N 517.655 4.190 30 40 KIEB COC(=O)[C@H](C)Oc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1OC 409275699 LKNQQQTVAUELQG-AWEZNQCLSA-N 516.392 4.288 30 40 KIEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(O[C@@H](C)C(=O)O)c([N+](=O)[O-])c3)cc12 409276659 UVLGXHCAKSJGON-HNNXBMFYSA-N 528.477 4.461 30 40 KIEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccc3O)[C@]23C=C2c4cc(OC)c(OC)cc4CC(C)(C)N2C3=O)cc1 604404103 JKCQVTKBDYYPBQ-MGBGTMOVSA-N 582.609 4.416 30 40 KIEB biogenic C#CCOc1c(OCC)cc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531254977 PLYKIRYNTLHALV-AFUMVMLFSA-N 513.348 4.313 30 40 KIEB COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C\c4cc(C(C)C)c(OC)cc4C)c(=O)n32)c(OC)c1 708506 RZWLUBPCMVUZLA-GRXWAMFVSA-N 520.651 4.282 30 40 KIEB CN/C(=N\CCCOC)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(=N/CCCOC)NC)cc3)c([N+](=O)[O-])c2)cc1 4758602 VYSWZPPEEKUUKN-UHFFFAOYSA-N 617.707 4.104 30 40 KIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@]23C(=O)N(CCC)c2ccccc23)cc1C 24193082 JSFOYEMGQKMYQW-SSEXGKCCSA-N 517.626 4.001 30 40 KIEB C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C 67189983 JJLNYBAPJTVRJV-JOCHJYFZSA-N 504.616 4.129 30 40 KIEB COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)O)ccc3C2=O)c(OC)c1OC 70700304 HNGNQFQJPOBLJE-BZHYDHQASA-N 572.570 4.001 30 40 KIEB biogenic Cc1ccc(S(=O)(=O)/N=C(/CN2CCCCC2)N2CCCN(S(=O)(=O)c3ccc(C)cc3)[C@H]2C(C)C)cc1 97965385 AZNRJOWMMUTBBW-SUUDBTLLSA-N 560.786 4.255 30 40 KIEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccncc3)cc2)c1 102698553 ZRRBKNUCWDFKAN-DFXXOVSGSA-N 527.621 4.113 30 40 KIEB COc1ccccc1[C@@H]1[C@@]2(C#N)CN(C3CCCC3)C[C@@]1(C#N)C1=NCN(C3CCCC3)CN1C2=S 102803151 ZGGYDPSTKNDRMF-HNPKZYAISA-N 502.688 4.272 30 40 KIEB C#CCOc1c(I)cc(Cl)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(C)cc1)C(C(=O)OCC)=C(C)N=2 408821590 JGBVVAXVWXIZCB-QCHPHUCNSA-N 632.907 4.377 30 40 KIEB C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OC(C)C)cc1)C(C(=O)OCC)=C(C)N=2 408849049 UWVDTQIPVCVIGT-OGRZUZBBSA-N 518.635 4.150 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OCc2cccc(Cl)c2)c1 408958470 VXCYIMNLLPYTNL-KKPDBWAYSA-N 609.079 4.440 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cn(CC#N)c4ccccc34)c(=O)n2[C@H]1c1ccc(OC)cc1 408990642 XVCXZWDAIHELIA-CLNXTWJPSA-N 574.662 4.422 30 40 KIEB C#CCOc1c(I)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC 409290469 TWELTOBLTFBWHT-UHFFFAOYSA-N 566.193 4.229 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)O)c([N+](=O)[O-])c1 409318809 ZTJPOPFRTNPWRK-QWHCGFSZSA-N 517.336 4.315 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)ccc1OCC(=O)OC 1531249659 UHNJQHSMHHLRPJ-BHGWPJFGSA-N 537.208 4.308 30 40 KIEB COc1cc([C@H](CC(=O)N2CCc3nc[nH]c3C2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O 1547139225 PODMUDVHSASGBN-HXXABOLISA-N 638.073 4.288 30 40 KIEB biogenic COCCCN1C(=O)[C@@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)S/C1=N/c1ccc(C)c(C)c1 12542999 DGZVKZSHFYLSAC-JOWZZTKRSA-N 500.577 4.217 30 40 KIEB O=C(C/C=N/OCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1sccc1Cl 12961622 OKAXCCGYTHAQFW-MMUGAPOKSA-N 509.337 4.393 30 40 KIEB CCCCN/C(O)=N/S(=O)(=O)c1ccc(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)cc1 27563918 BBJBWXWLIHQAGF-UHFFFAOYSA-N 507.609 4.127 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C 53307889 TYSYRLIXACYLPV-LJQANCHMSA-N 523.523 4.246 30 40 KIEB C=CCn1c(CC(=O)Nc2cccc(Cl)c2Cl)nnc1SCc1nc2ccccc2c(=O)[nH]1 67189961 KHKABWRONUDDNP-UHFFFAOYSA-N 501.399 4.481 30 40 KIEB CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc(Br)c1O 97939720 YDVYJVMSOKSNOX-JBZDTAIVSA-N 582.513 4.463 30 40 KIEB CC(C)CC[C@@H](C)N1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N\c1ccc(S(=O)(=O)N2CCOCC2)cc1 97982131 RAFORNYXYDPQNO-WFGORPKRSA-N 572.753 4.493 30 40 KIEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 101287077 CTOKHNMDRBSLBP-AYWGPLOBSA-N 517.409 4.312 30 40 KIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(Br)cc1 102620637 MZUPVNMJWQNGFO-YDJIHCHBSA-N 502.365 4.121 30 40 KIEB C=CCSc1nnc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)s1 223411822 YIQYHNXMBHQJKY-UHFFFAOYSA-N 504.659 4.276 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(Br)c1OCC(=O)O 408762716 MAPWOUDVFNSGKW-CXUHLZMHSA-N 578.213 4.378 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCc2ccccc2)c(OC)c1 408941248 CONRWNLEAHAPFJ-GFIFTUCJSA-N 639.105 4.448 30 40 KIEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1 409305744 NSXONYZQKXZVAF-UHFFFAOYSA-N 606.861 4.138 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O 409336618 QMHLCJSPGWCYMG-AQIZGWBQSA-N 613.530 4.402 30 40 KIEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCc1cccc([N+](=O)[O-])c1 409359163 NGUWKEXCRRADKK-UHFFFAOYSA-N 525.315 4.243 30 40 KIEB C[n+]1c(-c2ccc(/C=N/N3CCN(/N=C/c4ccc(-c5cn6ccsc6[n+]5C)cc4)CC3)cc2)cn2ccsc21 1585768 ARQGOPWWOWLLRE-GKTLAHRSSA-N 566.760 4.284 30 40 KIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(OC)c2OC)cc1 9067488 BYFIXYPKIJRTNQ-XMMPIXPASA-N 505.571 4.358 30 40 KIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(OC)cc2)cc1 9333968 DMPFWIIULFOKKJ-FQEVSTJZSA-N 508.552 4.428 30 40 KIEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc3ccccc3c2)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1 15912448 JIGPYNFINRPTMC-PQHDRGKASA-N 522.652 4.236 30 40 KIEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1I 100192933 QIMPPWHGOOPKAO-OQLLNIDSSA-N 614.177 4.435 30 40 KIEB CCOC(=O)[C@@H]1C(=O)C2=C(c3c(C)n[nH]c3N[C@@H]2c2ccc(N(C)C)cc2)[C@@H](C(=O)OCC)[C@@H]1c1ccccc1 100998583 ZAWCTHSPVNCNTQ-DAANFHMWSA-N 542.636 4.430 30 40 KIEB O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3cc([N+](=O)[O-])ccc3O)nc(OC(C(F)(F)F)C(F)(F)F)n2)cc1 101386481 LJSNYRJLOITFDK-MWRNPHMMSA-N 562.343 4.455 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1 105517570 NFTFNXBNSMQWAT-PLMBTIQCSA-N 595.677 4.266 30 40 KIEB C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1Cl)C(C(=O)OCC)=C(C)N=2 408823181 DBLWZUVRPPBZMZ-CVGPFBNFSA-N 571.880 4.226 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O 409001216 VMXHZTCMAFUYGF-DJTCXORXSA-N 643.556 4.411 30 40 KIEB O=C(COc1ccc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccco3)C2=O)cc1)N1CCOCC1 409235658 CSCMDHGCZNZFQA-HRCCQFLKSA-N 503.580 4.321 30 40 KIEB COc1cccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1O[C@@H](C)C(=O)O 409295845 GIAMQAYRQVLROA-ZDUSSCGKSA-N 502.365 4.199 30 40 KIEB CC1=NN(c2ccccc2)C(=O)[C@H]1/C(=N/O)c1ccc(/C(=N\O)[C@@H]2C(=O)N(c3ccccc3)N=C2C)cc1 16607352 ALVGOIQKBSNJRD-KDPJCVGLSA-N 508.538 4.121 30 40 KIEB COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc24)C(C(C)=O)=C(C)N=3)cc(Br)c1O 100083174 PIDNOCSWFKSRGI-RTOMEVGKSA-N 579.472 4.463 30 40 KIEB C=CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OC)cc1)C(C(=O)OCC)=C(C)N=2 137833103 QMAHDYLGJUUZMV-FCKOQQNDSA-N 525.026 4.025 30 40 KIEB COc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Br)NC2=O)cc(I)c1OCC(=O)O 408749493 PNCAYHZPRMSQGY-GIDUJCDVSA-N 634.202 4.326 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC)c3OCC#N)c(=O)n2[C@H]1c1ccc(OCC)cc1 408907566 BKMLZCDZVCMYLN-RWDZFFNTSA-N 595.677 4.245 30 40 KIEB C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)Nc3ccc(F)cc3)c(OCC)c2)C1=O 409146853 LNKKECJUUNJUDH-WOJGMQOQSA-N 518.339 4.083 30 40 KIEB Cc1cc2ccccc2n2c(SCC(=O)N=C3C=CC(=[S@](=O)(O)NC4CCCCC4)C=C3)nnc12 409416014 FUYFJRXYDIVCNQ-UHFFFAOYSA-N 509.657 4.144 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1ccc(Cl)c([N+](=O)[O-])c1)C2=O 524731489 ZQKGHHFOLRHEOQ-PVMIVPEOSA-N 547.347 4.399 30 40 KIEB biogenic CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(N)=O)c(OCC)c1 1531242489 MKHCNKIWYCXBHO-KBKYJPHKSA-N 566.250 4.019 30 40 KIEB CCOC(=O)COc1c(I)cc(/C=N/NCc2ccc(Cl)cc2)cc1OCC 10119131 GZYBIISIDNFXHS-WYMPLXKRSA-N 516.763 4.409 30 40 KIEB COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 32504400 ZVXXBMQBXMXLFL-YMISKQHRSA-N 508.621 4.332 30 40 KIEB O=C(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 97984406 WMDNQPBBGDGSDS-CNDSNSFTSA-N 559.873 4.487 30 40 KIEB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 101304313 QSTSVKQDVFYMAS-SKVRXYAYSA-N 564.129 4.073 30 40 KIEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(OC)c(O)cc2Br)C1=O 409007994 UBULACDVGXLISU-ZDLGFXPLSA-N 518.385 4.333 30 40 KIEB CCOC(=O)COc1ccc(/C=C2\SC(NC(=O)c3ccccc3Cl)=C(C(=O)OCC)C2=O)cc1OC 409051083 IKZJQHHTOALGBI-MOSHPQCFSA-N 545.997 4.152 30 40 KIEB C=CCN1C(=O)S/C(=C/c2cc(I)c(OC)c(I)c2)C1=O 409104391 YUGYWRDARGRODQ-YRNVUSSQSA-N 527.121 4.127 30 40 KIEB CC(C)[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C 409168574 MXYNBHALBTYGFW-OAQYLSRUSA-N 508.673 4.485 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OCCC)c1 409341693 FKWMYHTYLWKHMA-UHFFFAOYSA-N 528.034 4.345 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(O[C@H](C)C(=O)O)c([N+](=O)[O-])c1 1531249550 SIYNDUUDPXXOKK-BPDROILWSA-N 537.754 4.407 30 40 KIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@]23C(=O)N(CCCC)c2ccccc23)cc1 24147198 BMKUDLKQOXKDAA-PMERELPUSA-N 517.626 4.082 30 40 KIEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1[C@H](C)NC(=O)c1ccccc1F 33872547 IVRWXKMDEJSNSY-ZDUSSCGKSA-N 518.958 4.387 30 40 KIEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NC[C@@H](O)c5ccc(C)nc5)CC[C@]4(C)[C@H]3CC[C@@]21C 59409975 DOWDVINPHQCBPO-OKIHWNIZSA-N 519.686 4.239 30 40 KIEB CCc1cccc(CC)c1/N=C1/S[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])C(=O)N1CCOC 96400534 XWVFCFRQWTWAFN-ABSWARLHSA-N 514.604 4.335 30 40 KIEB C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1 223449267 HYEMFZSDKYISOC-MUUNZHRXSA-N 537.657 4.129 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 408861563 CXIIKVZYJKJESA-PLMBTIQCSA-N 595.677 4.266 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)c(C)c(Br)c1 408949713 LTBOLQUDOSYHNT-QPLSALOJSA-N 640.329 4.041 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)ccc1O 409335651 LCUMYJAKRKKRFC-LYRGBEMXSA-N 569.477 4.004 30 40 KIEB C=C(C)COc1ccc([C@@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1 604405255 YCIWJIVZGSXBCS-UQXKGILASA-N 634.085 4.144 30 40 KIEB biogenic CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1O[C@H](C)C(=O)O 1531311671 ALUFWCDIJFZYDQ-QBUCDHFLSA-N 517.336 4.315 30 40 KIEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccccc1 1793901 YWGOCDCXRGOCOO-ZDQFFALBSA-N 527.558 4.133 30 40 KIEB O=C(C1=C2SC=C(c3ccc(F)cc3)N2CCCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 3242210 CZGNEEDUCNXCOJ-UHFFFAOYSA-N 500.617 4.472 30 40 KIEB COc1cc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)ccc1O 102496228 XDRUTPOVAJDOEW-VEZPTTSMSA-N 572.658 4.432 30 40 KIEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(OCc2ccccc2)c1 102891707 ANVXDRPYAIXOMA-CZNAVJSXSA-N 501.535 4.105 30 40 KIEB Cc1ccc(-c2nnc(S)n2N=Cc2cc(I)cc(I)c2O)cc1 245241388 CLEYHBWYKFYYAD-UHFFFAOYSA-N 562.174 4.339 30 40 KIEB N#Cc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c2ccccc21 409035441 JTWAYCCAWJNFOO-IJXRPKGZSA-N 590.639 4.148 30 40 KIEB CCOC(=O)COc1ccc(/C=C2\SC(NC(=O)c3ccccc3C)=C(C(=O)OCC)C2=O)cc1Cl 409051086 IMCXTDHTAPLWLG-MOSHPQCFSA-N 529.998 4.452 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)OC 409322243 LHQUAHYEVYLIEY-CYBMUJFWSA-N 517.336 4.015 30 40 KIEB COc1ccc2cc([C@H]3CC(=O)NC4=C3C(=O)[C@@]3(Oc5c(Cl)c(OC)cc(OC)c5C3=O)[C@H](C)C4)c(O)nc2c1 524729123 DUQIDGHCCJTTRQ-ROLOREJGSA-N 564.978 4.100 30 40 KIEB biogenic CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@@H](C)C(=O)O)c([N+](=O)[O-])c1 1531347025 HISYQSSUZIRBKV-UFOJXWSGSA-N 547.362 4.323 30 40 KIEB C#CCOc1c(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)cc(Br)cc1OC 9232264 SJLIRPYJXDIBKB-GZTJUZNOSA-N 503.399 4.016 30 40 KIEB COc1cc(-c2ccc(NC(=O)CSc3nc(N)c(C#N)cc3C#N)c(OC)c2)ccc1NC(=O)CSc1nc(N)c(C#N)cc1C#N 33355083 BAZZGSARONWVFG-UHFFFAOYSA-N 676.744 4.274 30 40 KIEB CN(c1ccc(OCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)cc1)S(=O)(=O)c1ccc2ccccc2c1 97982948 BEMZAYGPSZYNPV-UHFFFAOYSA-N 574.571 4.005 30 40 KIEB CCN(CC)C(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/c2ccc(N3CCOCC3)c(S(=O)(=O)N3CCCCC3)c2)C1 100187240 LPBDXPBGPARSTL-IGKMFZNPSA-N 640.807 4.441 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1OC 105515313 SACXXBYTFCRUSI-KAEGSSFASA-N 595.677 4.266 30 40 KIEB CC(=O)O[C@H]1C[C@H](O)C(C)(C)[C@@H]2C[C@@H](OC(C)=O)[C@@]3(C)[C@@H](CC[C@]4(C)[C@H](c5ccoc5)C(=O)[C@@H]5O[C@]543)[C@@]12C 253529690 LZMUZSFHEIXIJR-BCMPAUFQSA-N 528.642 4.187 30 40 KIEB biogenic,in-vitro CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)c(OCC(=O)O)c(OCC)c1 408844139 OQGGWHKHAINVGQ-NRFANRHFSA-N 542.382 4.443 30 40 KIEB C#CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1OC(C)C)C(C(=O)OCC)=C(C)N=2 408934879 DCSJZRFBKPAOHQ-SJJVXOANSA-N 551.064 4.251 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)cc(I)c1OC(C)C 408943252 FLCXHLYWXGNURJ-FFMSWPIDSA-N 731.382 4.361 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409353781 RKWUEDFQJBKOGR-GOSISDBHSA-N 507.616 4.171 30 40 KIEB O=C(COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I)Nc1ccc(Cl)cc1 409407957 WFTPICNQYBDPTE-YKTUVVHCSA-N 575.790 4.103 30 40 KIEB CCOC(=O)COc1cc(N(C)C)ccc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531144847 SVASQZGYWBIYGA-VYYCAZPPSA-N 529.435 4.347 30 40 KIEB COc1cc([C@@H](CC(=O)N2CCc3nc[nH]c3C2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O 1547139228 PODMUDVHSASGBN-NGDUDCLGSA-N 638.073 4.288 30 40 KIEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 1807120 PNSHVSJRSAQBLT-FCYPAOMHSA-N 530.646 4.187 30 40 KIEB COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 70672173 LGJGZAYJXOXHFV-RXZGUKGPSA-N 625.719 4.156 30 40 KIEB biogenic C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC(C)=O)c(Br)c4)c(=O)n32)cc1OCC 97944518 JSPLXUZZWHSNKT-MFCBUNOESA-N 641.540 4.450 30 40 KIEB Cc1ccc(S(=O)(=O)OCC23C4(COS(=O)(=O)c5ccc(C)cc5)[C@@]56C=C[C@@]2(CC[C@]32C=C[C@@]4(CC5)O2)O6)cc1 104044067 GJAVEZAWDFXNIQ-CALIPHTNSA-N 582.696 4.130 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccccc1OCc1cccc(Cl)c1 408956970 RXMPEXDOWZQQIR-CXULKPBBSA-N 609.079 4.440 30 40 KIEB C=CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OCC 409034207 MSXGZGSCELAJAP-FOOJEKODSA-N 539.053 4.415 30 40 KIEB C#CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=S)N2CC(=O)OC)cc1OC 409056602 HLTPPYQIGNLVJT-WQRHYEAKSA-N 505.379 4.162 30 40 KIEB CCCN1C(=O)N/C(=C/c2cc(I)c(OCc3ccccc3C#N)c(OCC)c2)C1=O 409245586 WEBVXGLJCFQEGN-YBFXNURJSA-N 531.350 4.443 30 40 KIEB O=C(NCc1ccc2c(c1)OCO2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C(O)=N/Cc1ccc2c(c1)OCO2 2748051 GGMZNQVCISSXFJ-UHFFFAOYSA-N 556.362 4.458 30 40 KIEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCc1ccccc1F 59139909 BKAIFDSBLUXWIS-UHFFFAOYSA-N 503.393 4.494 30 40 KIEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCOC)cc1OCC 102649652 DZDNTOOPHGAGRR-PLWHFILJSA-N 507.583 4.432 30 40 KIEB Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(C(C)(C)C)cc1 102882172 XBJHYHNYDNGEFF-DHJMZRGKSA-N 516.642 4.084 30 40 KIEB COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C(\C)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1 102983371 WGOUMECTQJHIOM-MTDXEUNCSA-N 599.647 4.312 30 40 KIEB O=[N+]([O-])c1ccc(Oc2ccc(/C=N/NS(=O)(=O)c3ccccc3)cc2Br)c([N+](=O)[O-])c1 408888959 AARTXJHBNVXLJQ-CIAFOILYSA-N 521.305 4.370 30 40 KIEB COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(I)c1OCc1ccccc1C#N 408948410 GBTUYAHWMGRHPS-UFWORHAWSA-N 623.359 4.146 30 40 KIEB CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)OC 409288808 CBBDRWXJESUEPN-UHFFFAOYSA-N 561.389 4.197 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@@H](C)C(=O)OC)c(OC)c1 409313043 AVJXVDIRWXMIDD-HNNXBMFYSA-N 546.418 4.341 30 40 KIEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 2282775 DEAAANDDFUZJRN-SJJVXOANSA-N 532.662 4.279 30 40 KIEB COc1cccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(Cc3ccc(OC)c(OC)c3)C3=C2C(=O)CC(C)(C)C3)c1 2403857 JKSIPBCNPIVJFF-HHHXNRCGSA-N 546.542 4.429 30 40 KIEB Cc1c(/N=C/c2cccc(OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c2)c(=O)n(-c2ccccc2)n1C 3112082 WUCRXTOQLVLEEJ-CVKSISIWSA-N 501.455 4.271 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccccc1OC 8415872 ZWLWMIMAYKQTEE-QGDZQMKYSA-N 519.594 4.418 30 40 KIEB C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(N=3)c3ccccc3CC2)cc1 59678096 VECMZUJRODHKTL-XQNWCSQWSA-N 519.582 4.239 30 40 KIEB COc1cccc(/N=C(O)/C(C#N)=c2/s/c(=C\c3ccc(OC(F)F)cc3)c(=O)n2-c2ccccc2)c1 97981747 AUOQTHPAAWZCIA-MSZHNCGESA-N 519.529 4.300 30 40 KIEB O=C(C1=C[C@H]2[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 103549959 VUSMFJZPRSWYPA-NXKWUFEUSA-N 566.997 4.489 30 40 KIEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 118917695 BKHSYWHGMBELFG-MUCSTZQHSA-N 597.797 4.442 30 40 KIEB COc1ccc(CN/N=C/c2cc(I)c(OC)c(I)c2)cc1OC 216058282 CRQOZIQETVJUSF-UFFVCSGVSA-N 552.150 4.045 30 40 KIEB C=CCn1cc(/C=c2\sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)c2ccccc21 408949887 SMVCYBUVSDTLRQ-VVNKCDPRSA-N 534.037 4.211 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)cc(OC)c1OCc1ccccc1 408958480 VYBGEYKFPUXTNK-VWKYXUFQSA-N 730.556 4.399 30 40 KIEB COc1ccc(N2C(=O)C(=Cc3ccc(OCC#N)c(OC)c3)C(=O)N(c3ccc(OC)cc3)C2=S)cc1 408993565 WLZSMUSTDZYQAA-UHFFFAOYSA-N 529.574 4.363 30 40 KIEB CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3ccccc3OCC#N)c2=O)=N1 409036339 VSPBYQVCUFTHCG-XXMKCSCWSA-N 596.503 4.252 30 40 KIEB CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(I)c2)C1=O 409047569 OKRDOLKBUDAFPD-VXLYETTFSA-N 548.358 4.341 30 40 KIEB O=C(O)COc1c(Br)cc(I)cc1/C=N/Nc1ccc(C(F)(F)F)cn1 409107162 VLPRQRCSXDTLCP-RREIPUBJSA-N 544.065 4.377 30 40 KIEB COC(=O)COc1c(I)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409282641 PXTJWKBRGRILQY-UHFFFAOYSA-N 614.234 4.330 30 40 KIEB CCOc1ccccc1/N=C1\S[C@H](CC(=O)Nc2ccc(OC)c(OC)c2)C(=O)N1C[C@@H]1CCCO1 15913056 DDVJSNJPHNTAAP-UEDPMERDSA-N 513.616 4.242 30 40 KIEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl 32634692 DBAHSWDGPOUKCV-LHUFXSHWSA-N 505.832 4.327 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 33834209 FMAAISCTKGNZTE-KAGVRGLPSA-N 519.594 4.450 30 40 KIEB C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)OCC)[C@H](O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C 70671695 IQENTYZAPUXXJH-OWMZVZSTSA-N 576.734 4.468 30 40 KIEB biogenic C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 97966839 IIWDYWQYBUPBEH-SMSORMJASA-N 554.643 4.500 30 40 KIEB C=CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)nc2sc(C)c(C)c2c1=O 97980050 SPVHFWFPQVKSTH-UHFFFAOYSA-N 559.739 4.242 30 40 KIEB CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](CC(N)=O)C(=O)O)C2=O)cc1OC 101015081 UOFZOMYICSOVDL-GUTWODCUSA-N 508.662 4.353 30 40 KIEB COc1ccc(-c2csc(N3N=C(c4ccc([N+](=O)[O-])cc4)/C(=N/Nc4ccc(S(=O)(=O)O)cc4)C3=O)n2)cc1 101932047 LZSIPSXDRCAQQC-NFFVHWSESA-N 578.588 4.193 30 40 KIEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@@H]3c3cccnc3)sc2c1 102891443 NIHMSFRTXGHCSV-AYWGPLOBSA-N 515.547 4.488 30 40 KIEB CC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CC(C)C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 118922089 GVDSFIDVXKSALL-FXCIXVSWSA-N 516.679 4.257 30 40 KIEB COc1cccc([C@H]2N=C(N)N=C(SCC(=O)Nc3ccc(Cc4ccc(NC(=O)CSC5=NC(N)=N[C@H](c6cccc(OC)c6OC)N5)cc4C#N)c(C#N)c3)N2)c1OC 150482493 BWKIZIYASXNJDL-BCRBLDSWSA-N 860.983 4.344 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(OCC)c3)c(=O)n2[C@H]1c1cccc(Cl)c1Cl 408985029 KNKIDVVVDMBICW-WNOSOOIWSA-N 572.470 4.406 30 40 KIEB C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1[N+](=O)[O-] 409047967 NVGMMLPAIPRVNJ-FGGAIWKESA-N 584.448 4.034 30 40 KIEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C 409351656 URHOWSAVVHOEFM-RUZDIDTESA-N 597.141 4.448 30 40 KIEB CCOC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 409408568 YMZXPEZMSBMLQR-GOSISDBHSA-N 501.539 4.293 30 40 KIEB CCOc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)O 1531092092 PPJWOYKJFZKRAS-ROTLSHHCSA-N 502.365 4.201 30 40 KIEB CCCOc1ccccc1/C=c1/s/c(=C(/C#N)C(=O)Nc2cccc(C)c2)n(-c2ccccc2C)c1=O 12273827 ZPPKPLMZYHXUKX-BZUWHPBOSA-N 509.631 4.446 30 40 KIEB CNc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2Cl)cc1[N+](=O)[O-] 14359942 JCJLWGWUQQGTOQ-FSJBWODESA-N 504.912 4.445 30 40 KIEB C#CCOc1c(I)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OCC 408896064 JGKXGIPSVRLRJQ-UHFFFAOYSA-N 517.363 4.403 30 40 KIEB CCOc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc(I)c1OCC(=O)OC 408967570 VVAYBMLFMIUEMM-WOJGMQOQSA-N 552.390 4.442 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1 409068229 UALUMFGAOHPJJZ-LFVJCYFKSA-N 562.600 4.262 30 40 KIEB COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(Cl)c1OCC(N)=O 409288656 BCOJVWSKMXNJMA-UHFFFAOYSA-N 532.940 4.227 30 40 KIEB CCOc1cc(/C=C2\SC(=N)[C@H](c3nnc(CC)s3)C2=O)cc(I)c1O 409336320 NKGXEEATVSGQLX-KHRYYQJGSA-N 501.371 4.227 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OCCC)c1 409362868 SZEUHUNAZXHTOC-UHFFFAOYSA-N 507.616 4.000 30 40 KIEB C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cc(Br)ccc21 100874316 PEWZUQILPAMWDT-VYIQYICTSA-N 558.483 4.210 30 40 KIEB CCN(CC)c1ccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 101301606 ZIXXGUMNSDGNAQ-FZSURXGZSA-N 586.780 4.270 30 40 KIEB CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](OC(C)=O)C[C@@]21C 139307183 ZGWVCQDBLHNASM-GWKVJLGTSA-N 546.632 4.388 30 40 KIEB in-vitro C/C(=C/C(=O)C[C@H](C)C(=O)O)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O 257507470 OVUOUFPIPZJGME-DWMTWMCYSA-N 514.659 4.052 30 40 KIEB endogenous,in-man CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC#N 408777015 TXBMXXDRXYEISA-LAUBZIAYSA-N 580.666 4.184 30 40 KIEB COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cn(CC#N)c5ccccc45)c(=O)n32)cc1 409081725 HTHNDUHCEYENEL-NNAGEYCMSA-N 559.651 4.361 30 40 KIEB O=C1[C@@H]2C3c4ccccc4C(/C=N/N4C(=O)[C@H]5[C@H]6C=C[C@@H](CC6)[C@H]5C4=O)(c4ccccc43)[C@@H]2C(=O)N1Cc1ccccc1 409222407 CRZULAWBNKGBGV-RVBKQHAXSA-N 567.645 4.416 30 40 KIEB C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(=O)OCC 409279166 GWDFAMWNUULZHU-UHFFFAOYSA-N 528.403 4.419 30 40 KIEB CC(=O)NS(=O)(=O)c1ccc(-c2ccc(C=Nn3c(C(C)C)nc4ccc(Br)cc4c3=O)o2)cc1 409293591 KXGXKZMPJJFAPU-UHFFFAOYSA-N 557.426 4.249 30 40 KIEB CCOC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409299813 VOFDGDWOJVWIBO-CQSZACIVSA-N 561.389 4.412 30 40 KIEB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)cc1OC 409326589 CJZHJOIJJRAXES-UNOMPAQXSA-N 501.358 4.145 30 40 KIEB C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 409358271 KXDHMAAYEBZPOK-UHFFFAOYSA-N 507.660 4.191 30 40 KIEB N#Cc1ccccc1COc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1Br 409369118 CUPLHXOPXOZVCA-XKYOXLMPSA-N 502.368 4.287 30 40 KIEB C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21 409386854 GVBUPSUPKULIHE-AZZPCELWSA-N 591.689 4.237 30 40 KIEB CCOc1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(N)=O 1531269332 ZVXPNAVKMFPHCP-OZHCYYCFSA-N 535.826 4.471 30 40 KIEB Cc1c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)cnn1-c1ccccc1 8836860 BIPSYCFPWMACED-HHHXNRCGSA-N 528.653 4.389 30 40 KIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@]23C(=O)N(CCC)c2ccccc23)cc1C 9557641 ATBMQFJHUCRREX-URAOTHONSA-N 516.594 4.228 30 40 KIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)cc2)cc1C 9993814 JSIQTRJOQRLGEA-SANMLTNESA-N 508.615 4.093 30 40 KIEB COc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(CCc3ccccn3)C2=O)c([N+](=O)[O-])c1 16035340 YTPCJFWOFVWODJ-MCMRFMRISA-N 505.556 4.201 30 40 KIEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCc1ccccc1C#N 59139917 WANSDWODBFUSTH-UHFFFAOYSA-N 510.413 4.227 30 40 KIEB N#Cc1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nsc1SCC(=O)Nc1ccccc1[N+](=O)[O-] 100701365 YSNZLKJWQYBREF-UHFFFAOYSA-N 530.569 4.293 30 40 KIEB CC(=O)Nc1sc(N/N=C/c2nc(S(=O)(=O)c3ccc(C)cc3)c(N3CCOCC3)o2)nc1-c1ccccc1 101411107 JEGDFGKZGWMADO-JVWAILMASA-N 566.665 4.180 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC#N)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1 408821808 KIGUTHIEDUYXLX-WLGHQHAYSA-N 552.052 4.061 30 40 KIEB C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)c(OCC#C)c1 408829106 NZYHSIUDVUDZJW-WLGHQHAYSA-N 601.002 4.018 30 40 KIEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc(Br)cc1OC 408833542 RTWVYOAZLXKWCQ-YMSBRDKKSA-N 583.504 4.443 30 40 KIEB CCOc1cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccc([N+](=O)[O-])cc1 408958855 XDHSJUBSLJAOHT-JRJHLGQKSA-N 663.684 4.093 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409048311 WDMZNBRXYXHORE-LDTHCUQKSA-N 697.766 4.208 30 40 KIEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 409143025 TVWMXETYSAZNRE-PFJLZUMASA-N 510.344 4.467 30 40 KIEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC#N 409291604 DFVLLSFMTBGHEG-UHFFFAOYSA-N 520.181 4.413 30 40 KIEB C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1I 409377962 LCNVAMLCKYPUEE-BKUYFWCQSA-N 560.413 4.477 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)ccc1OCC(N)=O 1531249936 ZGNUYCYHUPGEQG-OPEKNORGSA-N 536.224 4.010 30 40 KIEB O=C(O)c1ccc(NC(=O)[C@H]2CC(=O)N(CCc3ccccc3)/C(=N/CCc3ccccc3)S2)cc1 8856052 SYJVPZFXWQSJCT-CFZMGFRKSA-N 501.608 4.499 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)c([N+](=O)[O-])c1 100588189 ASTNAYUUNCKMEF-HRFSGMKKSA-N 536.581 4.472 30 40 KIEB COc1ccc(NC(=O)C[C@@H]2S/C(=N\S(=O)(=O)c3ccc(C)cc3)N(c3ccccc3)C2=O)cc1 100918722 MINCAPYYYLZMMK-YMVPSHTBSA-N 509.609 4.226 30 40 KIEB COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1 102883188 OSYRETIQAQWUAT-MOBKVPTQSA-N 526.387 4.175 30 40 KIEB COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(Br)c1OCc1ccccc1C#N 103845656 IZYZDVXYMMRLRR-UFWORHAWSA-N 576.359 4.303 30 40 KIEB COc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(I)c1OCc1ccc(C)cc1 408898825 XVGNHDWTDBISCP-ZVHZXABRSA-N 536.391 4.500 30 40 KIEB C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1cc(OC)c(OC)cc1Br)C(C(=O)OCC)=C(C)N=2 408927323 POINZSMDADKIQM-UTWPHBJQSA-N 676.383 4.353 30 40 KIEB C#CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1OC 408945631 XCRUJNRUVPTFKL-OCEWKHMESA-N 672.541 4.211 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OC)c1OCc1cccc(Cl)c1 408958981 XQLJRGPCIFYWSG-VWKYXUFQSA-N 639.105 4.448 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(OCC)c1OS(=O)(=O)c1ccccc1 409071395 OBRYBLGYSLZMAI-XQNSMLJCSA-N 550.564 4.387 30 40 KIEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Cl)ccc3OCC(N)=O)cc12 409306369 PQPGVRLLIXUBIZ-UHFFFAOYSA-N 502.914 4.218 30 40 KIEB CCOc1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)O 1531326606 LPBHOSGFWVYHKK-KWRYHKOTSA-N 502.365 4.417 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCCO)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547138753 GCPMDRURSMXJOL-POEINMCQSA-N 590.094 4.487 30 40 KIEB biogenic C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 1817088 RFMPZWDIPLDMGQ-CMISJSSVSA-N 526.614 4.135 30 40 KIEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OC(C)C 34854312 AGKOZJWDZZNKRL-XORNHQRDSA-N 501.645 4.383 30 40 KIEB CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc(OC)cc2)cc1 102879851 ZJCUOBRBOLCZMR-FEYWKWKCSA-N 502.479 4.406 30 40 KIEB Oc1c(I)cc(I)cc1/C=N/c1ccc2c(c1)OCCO2 102946889 ONMLOOXGMMMUNZ-QGMBQPNBSA-N 507.065 4.123 30 40 KIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)OC(C)C)c([N+](=O)[O-])c1 409280338 KYRQMDAPJXJOEZ-UHFFFAOYSA-N 582.205 4.351 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1OCC(=O)N1CCOCC1 1531282075 IHBXNDVKROMLJX-KXVDBBMMSA-N 561.864 4.446 30 40 KIEB CCOc1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1 1531303283 KNJZILYKSIKXIA-DXRBVMPTSA-N 616.469 4.099 30 40 KIEB C[C](O[C@H]1OCCN(Cc2nc(=O)n(P(=O)(O)O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 1560411618 RGWQESITIWCDKN-VQTJNVASSA-N 613.403 4.205 30 40 KIEB COc1cc(/C=N/n2c(C)nnc2-n2nc(C)cc2C)cc(I)c1OCc1ccccc1 2742491 JGNGZIPTUXEQDH-DHRITJCHSA-N 542.381 4.463 30 40 KIEB COc1c(Br)cc(Br)cc1/C=N/Nc1nc(NCc2ccccc2)nc(N2CCOCC2)n1 6905727 GFWFGUNZOFRQLJ-VULFUBBASA-N 577.281 4.300 30 40 KIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(Br)cc1 53319344 QLKSHKULTYTLHV-QFIPXVFZSA-N 546.462 4.491 30 40 KIEB C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/CCc3ccccc3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 70698813 WWBNAOCXNFIQQZ-GWROSSDJSA-N 507.671 4.013 30 40 KIEB biogenic COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(OC)c(OC)c1 100575847 TVPJGRPVVPTZTI-NGOKVRLYSA-N 537.609 4.272 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc(C(=O)OC)cc2)nc1C 102652993 UTXWMTCEEJOFEC-SJKYFALESA-N 562.600 4.365 30 40 KIEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)cc(Br)c1OCC(N)=O 108411417 XCDSANSLCLXCJU-JHNUCZAJSA-N 562.442 4.122 30 40 KIEB C=CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1 408595464 IYGRBLOMFNLRFR-SDNWHVSQSA-N 540.045 4.355 30 40 KIEB CN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)SC1=Nc1ccc2ncccc2c1 408960187 DEMJFBWHLVPWAV-DFZXFXTASA-N 511.607 4.282 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC#N)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409030331 DAIJRGYKTVUCMC-RLFCKUQXSA-N 749.434 4.176 30 40 KIEB Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c3ccccc32)c([N+](=O)[O-])c1 409031585 HMVPBRBGAFLHQH-YTTYAYMGSA-N 624.653 4.493 30 40 KIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)Nc1cccc(F)c1 409286612 QMBJBUVWJYNPJI-UHFFFAOYSA-N 554.332 4.414 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1 409374560 SZBWPZZMQQBDCZ-OEAKJJBVSA-N 530.533 4.346 30 40 KIEB CC(=O)O[C@@H]1[C@@H]2[C@H](OC(=O)Cc3ccccc3)[C@H](C)C[C@@]2(OC(C)=O)C(=O)C(C)=C[C@H]2[C@@H](CC[C@]13CO3)C2(C)C 1529054811 SDGDWRYYHQOQOJ-MGKQJFSYSA-N 552.664 4.381 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(=O)OC)c([N+](=O)[O-])c1 1531249412 FQZXYRBZYOSDCU-YSURURNPSA-N 582.205 4.216 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OCC)c(OC(C)=O)c([N+](=O)[O-])c1 1531265336 YTTXXTXRLDCIAS-WYMPLXKRSA-N 517.336 4.226 30 40 KIEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(NC(C)=O)cc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 9174571 OOWXBHUXBJMKBE-VWLOTQADSA-N 502.523 4.454 30 40 KIEB Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc(Br)c1 101101155 PJMDUAMJGZANOS-HFEWCJDKSA-N 520.387 4.114 30 40 KIEB CCN(CC)c1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 101319206 QOWZEHADAJPSNM-VMSKGAARSA-N 522.092 4.175 30 40 KIEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(OCc2ccccc2)c1 102884388 UEPQMLQYAZUVGA-ONQGDUAMSA-N 515.562 4.495 30 40 KIEB C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 118919007 FTXHWZOITXPDDF-CNJGGQRTSA-N 618.775 4.482 30 40 KIEB Cc1ccc(S(=O)(=O)OC[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]2OCO[C@H]2[C@@H](COS(=O)(=O)c2ccc(C)cc2)OS(=O)(=O)c2ccc(C)cc2)cc1 150621857 WUQHNEVIWGAPJW-YSIHQZDESA-N 810.943 4.321 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c(OCC#N)c(I)c4)c(=O)n32)cc1OCC 408933657 JSRUWUKOUYVWSW-HIFDDZRDSA-N 724.371 4.085 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)N2CCOCC2)c(OC)c1 409321380 GGKVLUAYVKNXMG-INIZCTEOSA-N 591.890 4.454 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1 1531255771 OJYHDLLSQCTZCB-JBCPZZPVSA-N 606.861 4.354 30 40 KIEB C#CCOc1ccc2ccccc2c1/C=c1\sc2n(c1=O)[C@H](c1ccc(F)cc1)C(C(=O)OCC)=C(C)N=2 2159102 PRRCKZVJBVZWLG-DBXPASCUSA-N 526.589 4.103 30 40 KIEB O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3cc4c(cc3[N+](=O)[O-])OCO4)nc(Nc3ccccc3)n2)cc1 16490557 OWYVVCOHTAGOGW-WYMPLXKRSA-N 515.446 4.350 30 40 KIEB C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(CC)cc1 108239021 MAYPMANOKYCNOR-GXDHUFHOSA-N 521.643 4.104 30 40 KIEB CCCC[C@H](NC(=O)[C@@H](C)NC(=O)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O 253499111 OFARKSZXSODUMO-RZIKEVSVSA-N 572.743 4.475 30 40 KIEB biogenic CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2cc(Br)ccc2OCC(=O)O)C1=O 409056605 MYUQFGUAZXIYAR-YVLHZVERSA-N 566.813 4.427 30 40 KIEB CC(C)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n[nH]1 409156950 OQMKYTXXFKOAHA-HXUWFJFHSA-N 539.643 4.383 30 40 KIEB COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O 409305105 LQQBCRVMPCXFJM-OAHLLOKOSA-N 528.477 4.461 30 40 KIEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3c(C)n(C)n(-c4ccccc4)c3=O)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 1436838 ZEVFVHJFCJDLDZ-RUZDIDTESA-N 540.532 4.184 30 40 KIEB N#Cc1cnn2ccn([C@@H]3O[C@H](COC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@@H]3OC(=O)c3ccccc3)c12 5759971 UAJUKYWXZLZMBD-UYIZUTNXSA-N 576.565 4.213 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC 8441310 GASSMJDHMXZHCW-AREMUKBSSA-N 520.582 4.141 30 40 KIEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCC1CCC(C(=O)O)CC1 70692121 NKZJPBULDRVZRO-LPCRVDRASA-N 585.738 4.149 30 40 KIEB biogenic C=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)s1 103039221 LFBBXGZWDKXOHB-UHFFFAOYSA-N 536.104 4.233 30 40 KIEB C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 105511935 RLDHIIGCEHYJDS-FCKOQQNDSA-N 583.504 4.443 30 40 KIEB CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(C)=O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O 263608698 UGKRWMODVPEVNZ-HWJAQHDYSA-N 779.836 4.421 30 40 KIEB COc1cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc(Cl)c1OCc1ccccc1C#N 408569367 VZDMHPYNELBCAT-UYDITSSVSA-N 518.957 4.321 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(I)c(O)c(I)c1 408794827 JHZRGBZYXXGBJG-MRXNPFEDSA-N 599.162 4.343 30 40 KIEB C=CCn1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)c2ccccc21 409097211 MSUAVTGLFPRJNX-RYOBIWAXSA-N 540.689 4.253 30 40 KIEB C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc24)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC 409104817 FSJNGXOYPWMMGC-CYGYJLBOSA-N 595.721 4.286 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1O[C@H](C)C(=O)OC 409288590 HXOMKLZLIASPSF-GFCCVEGCSA-N 522.783 4.206 30 40 KIEB COC(=O)COc1c(Cl)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409295147 CXLQRJNNDDGQPD-UHFFFAOYSA-N 551.781 4.452 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(=O)N2CCOCC2)c(OC)c1 409323902 ROHFPKTXHCAQDL-INIZCTEOSA-N 683.341 4.406 30 40 KIEB C[C@@H](Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1I)C(=O)O 409402172 GTBNJNZFADIHKH-OAHLLOKOSA-N 539.329 4.402 30 40 KIEB COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(=O)O 1531147001 ZYPYVIOAZVFPMA-MRUKODCESA-N 522.783 4.464 30 40 KIEB C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 6487573 QBYMLZKXHKRKJT-WLGHQHAYSA-N 599.503 4.143 30 40 KIEB C#CCOc1c(I)cc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=O)N=C2O)cc1OC 97960555 ZFGBRCQJJCLKOU-OQLLNIDSSA-N 536.709 4.472 30 40 KIEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@@H]2c2ccc(O)cc2)nc1C 101278043 VABXUQZZBPBJDT-MRJHHRETSA-N 520.563 4.443 30 40 KIEB COC(=O)[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 217337263 NKRULBMECTXIEI-ABLOBCIJSA-N 583.682 4.197 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 253562256 DBLWBCVBSZTWIW-QBOTWKPKSA-N 552.381 4.332 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)c(OC(C)C)c(OCC)c1 408957868 UKMJRDKJIOPZRU-PZINVXRLSA-N 649.539 4.156 30 40 KIEB C=CCOc1c(I)cc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)cc1OC 409060166 ZFENZMNUMMKQHG-UNOMPAQXSA-N 594.427 4.021 30 40 KIEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(=O)OC 409280660 KOSMPQOZWCPKMD-UHFFFAOYSA-N 567.234 4.317 30 40 KIEB C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OCC)c1O[C@H](C)C(=O)O 409285742 WYNREOJCHCXZAT-CQSZACIVSA-N 514.376 4.329 30 40 KIEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OCC 2174170 PMAKIVCEISKTAW-LBLGWMPZSA-N 582.653 4.485 30 40 KIEB Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(F)cc1 8817047 XMVOQZQLRNSKTD-AREMUKBSSA-N 510.606 4.470 30 40 KIEB O=C(O)c1cccc(NC(=O)[C@H]2CC(=O)N(CCc3ccccc3)/C(=N/CCc3ccccc3)S2)c1 13897983 VNUBONGAPWQQEE-CFZMGFRKSA-N 501.608 4.499 30 40 KIEB O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl 32634917 HCIPAOYIGMVNMW-CFCAOHIFSA-N 504.939 4.039 30 40 KIEB C=CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2Cl)S/C1=N\S(=O)(=O)c1ccc([N+](=O)[O-])cc1 101223163 IOXUTUPVNKKZJV-SMSCYPBYSA-N 508.921 4.004 30 40 KIEB COc1cccc(CN2C(=O)[C@](NC(=O)c3cc(OC)c(OC)c(OC)c3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)c1OC 102894958 RLAGJRYZCZIOPH-LJAQVGFWSA-N 606.594 4.446 30 40 KIEB C#CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cccc1OC 408907674 CCZPCZYGEPYBDL-ODRZPYGQSA-N 594.689 4.355 30 40 KIEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(OCC(=O)O)c(OCC)c2)C1=O 409051834 CZTWPUSJRQTRGP-UNOMPAQXSA-N 531.970 4.064 30 40 KIEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@H]12 409226505 ULAVJWNBRGBXNE-SMXXMSHISA-N 610.626 4.185 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O[C@@H](C)C(=O)OC 409310955 CVXUMRKOBRQYJJ-HNNXBMFYSA-N 516.392 4.333 30 40 KIEB CC(C)Oc1c(I)cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1I 409364240 NRSZFRYBXADIDT-VBWOVZDMSA-N 602.210 4.070 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)O)cc1Br 1531325302 MJPSFSJBKNUNJM-YSURURNPSA-N 553.207 4.228 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCC(=O)Nc2nccs2)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C 1547208947 OLTPWANKEJJXJN-IWKBYECQSA-N 670.096 4.206 30 40 KIEB biogenic Cc1c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Br)c2)cnn1-c1ccccc1 8817306 SKILNAJQHXSNDW-QFIPXVFZSA-N 509.404 4.083 30 40 KIEB CCOc1c(I)cc(I)cc1/C=N\Nc1nc(C)cc(COC)c1C#N 100221969 ZHBHACHZKOWHFJ-AFPJDJCSSA-N 576.176 4.462 30 40 KIEB COc1ccc([C@@H]2[C@H](C(=O)OC(C)(C)C)/C(=N/NS(=O)(=O)c3ccc(C)cc3)C[C@@](C)(O)[C@@H]2C(=O)OC(C)(C)C)cc1 100242251 UGFTYSJCHIAVBK-VUZMNJHOSA-N 602.750 4.492 30 40 KIEB COc1ccccc1/C=c1/s/c(=C(\C#N)C(=O)Nc2ccc(Cl)cc2Cl)n(-c2ccccc2)c1=O 101221416 FXPSQMJAQRZAJK-VPQTYZBESA-N 522.413 4.356 30 40 KIEB Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)CCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101313205 CELIYUMDELYSFX-QBZXNNKQSA-N 507.475 4.300 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(I)c(O)c(OC)c1 408844460 SZTOGAYRFGUQGT-SFHVURJKSA-N 517.319 4.137 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCc2ccccc2C#N)c(OC)c1 408940877 CMHXCUZTONBYMG-FLVCQPMSSA-N 708.566 4.429 30 40 KIEB CCOc1cc(/C=N\N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccc(C#N)cc1 408955829 QWXHUPGELQYNRS-KQTRJJGBSA-N 643.697 4.056 30 40 KIEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/c1cc2c(cc1Br)OCO2 409077048 CTVMCYZIRGUEKB-ZTKJSYHASA-N 501.336 4.404 30 40 KIEB COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)c(Br)cc1OCc1ccccc1C#N 409148606 ZSVCFSADOLPKHQ-CNHKJKLMSA-N 503.330 4.029 30 40 KIEB CC(C)Oc1c(I)cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc1I 409184276 WPMXYMZFONSNNE-RVHAEJJYSA-N 590.199 4.214 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(N)=O)c(OC)c1 409315980 WRNZXLIYIMVDJW-LBPRGKRZSA-N 521.799 4.081 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCc1ccc(C(=O)O)cc1 409405505 OBAVYKBJIRFCRY-YHDSQAASSA-N 586.382 4.108 30 40 KIEB Cc1cc2nc(-c3ccc(SCC(=O)N=C4C=CC(=[S@](=O)(O)N5CCCC5)C=C4)nc3)[nH]c2cc1C 409416023 LHQFDPOYORHQCB-UHFFFAOYSA-N 521.668 4.368 30 40 KIEB COC(=O)C[C@H](C1=C(O)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@@H](C)CC1=O)c1ccc([N+](=O)[O-])cc1 888090335 SJUJOCNVCYXBFG-OWCLBTOVSA-N 545.928 4.347 30 40 KIEB C/C(=C\c1csc(C)n1)[C@@H]1C[C@]2(C)O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1 1528997594 KJRRLPBSHGMVFD-INNWDOETSA-N 520.736 4.441 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(OC)c1OCC(=O)N1CCOCC1 1531351459 SXTYVKUJOIVGFA-WKULSOCRSA-N 591.890 4.283 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1Cl 9179012 DYDPXTHVNQJWJJ-NXLSWJSLSA-N 513.034 4.400 30 40 KIEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2cccc(Br)c2)cc(OC)c1OC 102054646 OCXXRSNQSSSOSJ-LRTDBIEQSA-N 526.391 4.064 30 40 KIEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 102865163 RFVIDBFYTGHJGZ-YDJIHCHBSA-N 508.552 4.272 30 40 KIEB Cc1ccc(S(=O)(=O)NC2=C/C(=N\S(=O)(=O)c3c(C)cc(C)cc3C)c3ccccc3C2=O)cc1 102896837 UJWYRKRHVJTTQT-SLEBQGDGSA-N 508.621 4.157 30 40 KIEB COC(=O)[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CO/N=C1\C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 118919072 OPANMDJNUGRZNI-ZWUSSDIPSA-N 595.693 4.363 30 40 KIEB O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@@H]3[C@@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 229869271 VUSMFJZPRSWYPA-OHXOMFROSA-N 566.997 4.489 30 40 KIEB COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)/C(=C/c2ccc(CNS(=O)(=O)c3ccccc3)o2)C1=O 408839954 BQGNKITYPLDJQD-BUVRLJJBSA-N 506.580 4.252 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OCC#N)cc3Br)c(=O)n2[C@H]1c1ccccc1OC(C)C 408937470 JKDREZJXASBTOV-KEQCBNTKSA-N 626.529 4.259 30 40 KIEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(I)c(OCc2ccccc2C#N)c(OC)c1 409122599 ADJSSPUFALWCSX-NRFANRHFSA-N 586.382 4.215 30 40 KIEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1 409295368 DXMNEVGSYUDKEU-UHFFFAOYSA-N 637.285 4.073 30 40 KIEB COC(=O)C[C@@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(O)c(OC)c1 524730144 XEGALRNFBABFFV-DARGTVEUSA-N 546.956 4.153 30 40 KIEB biogenic CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(N)=O)c(OC)c1 1531277890 CIBSDACIIFGJBC-KBKYJPHKSA-N 566.250 4.019 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)OC 1531318291 FJSPXEAOOKDXJS-YSURURNPSA-N 537.754 4.107 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)N[C@H]2CC[C@H](O)CC2)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C 1547139746 ZKBIURJGBXFEMR-DGFHUTRFSA-N 628.074 4.414 30 40 KIEB CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/C=N/c2ccc3ccccc3c2)c(Cl)c1 1655559 VNNZTDYPFKLWCI-KOEQRZSOSA-N 525.048 4.003 30 40 KIEB COc1ccccc1CN1C(=O)[C@](NC(=O)c2ccc(OC)c(OC)c2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O 2406041 KYTIKZPWBCNCEG-MHZLTWQESA-N 546.542 4.429 30 40 KIEB CN=C(NC)c1ccc(NC(=O)/C=C/c2ccc(/C=C\C(=O)Nc3ccc(/C(=N\C)NC)cc3)cc2)cc1 4758604 TUTOLXLCCKWUFE-KFSYKRRRSA-N 508.626 4.182 30 40 KIEB CC(C)(C)NC1=C(C(=O)c2ccccc2)N(CC(=O)c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc21 13899532 VTIQUTTWLDHERL-UHFFFAOYSA-N 519.579 4.422 30 40 KIEB C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 79216750 PNUPIZDYSQTFCJ-ZOOBZNSWSA-N 659.817 4.370 30 40 KIEB biogenic C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@]13C=C[C@](C)([C@H]21)[C@]1(C3)C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@@H]3[C@](C)(O)C[C@@H](CC(C)=O)[C@H]21 100549834 IUZHRBIHCJAQQJ-AEFJGXGESA-N 550.692 4.072 30 40 KIEB C=CCN1C(=O)/C(=C/c2ccc(OC)cc2OC)S/C1=N/S(=O)(=O)c1ccc(Br)cc1 100974013 QCEFSLIABMVDFU-RSXNERHXSA-N 523.430 4.314 30 40 KIEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccs3)cc2)c1 102718828 GLRKRVQWGDZXIP-CZNAVJSXSA-N 518.635 4.389 30 40 KIEB COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1OCc1ccccc1[N+](=O)[O-] 105622114 ICNALBKQXVMGLL-RDRPBHBLSA-N 556.583 4.394 30 40 KIEB CC(=O)Nc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(c3ccccc3F)CC2)cc1 108253272 QWQPVPZGQUPMEA-AREMUKBSSA-N 544.612 4.092 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(OC)c1OCc1ccccc1 408853287 QRZBFDIEAVRXEP-LPYMAVHISA-N 512.518 4.398 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)ccc1O 409001617 WUDRJUUAYCUEOT-PDUUCECCSA-N 522.626 4.370 30 40 KIEB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)cc1 409158856 YDXVPAWBNPZBLP-INIZCTEOSA-N 538.699 4.004 30 40 KIEB CC(C)OC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409279537 IYQYQHAWAVXDGS-UHFFFAOYSA-N 531.363 4.403 30 40 KIEB O=C(COc1c(I)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1I)Nc1cccc(F)c1 409353846 SRJMMHIQHPQFAZ-UHFFFAOYSA-N 684.203 4.350 30 40 KIEB COC(=O)C[C@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccccc1 524730139 XAZOOWUNZASUEN-YBKWPNDMSA-N 500.931 4.439 30 40 KIEB biogenic C#CCOc1cc(Br)c([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)OCC)cc1OCC 2799402 BJJZCFFDNLEARD-JOCHJYFZSA-N 515.429 4.353 30 40 KIEB Cc1cccc(Oc2ccc(Cl)cc2N2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 16740934 QTAMBKZTLIJZRH-VVWGVVMKSA-N 523.032 4.297 30 40 KIEB CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)ccc1O 53307409 QTJNJHJOFCBKHW-OAQYLSRUSA-N 538.578 4.442 30 40 KIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)cc1C 100735642 IAZVPLREFPAAEM-MHZLTWQESA-N 538.641 4.102 30 40 KIEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)cc2)ccc1OCc1ccccc1 102539819 PGMAMVSYXRACIX-WGGXKBPPSA-N 542.632 4.424 30 40 KIEB CC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/c3cc(C)cc(C)c3)N(CCCN3CCOCC3)C2=O)cc1 102962022 LIPUGDZOQQVAPK-YWFCIECYSA-N 522.671 4.189 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(I)cc1C 103724545 JGTNMFCWZRKSCO-UHFFFAOYSA-N 607.474 4.055 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(OC)c(O)cc4Br)c(=O)n32)cc1OCC 150421189 BAKVZJGWAMQXOM-ZSJKCPIUSA-N 629.529 4.239 30 40 KIEB O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]3[C@@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 253488033 VUSMFJZPRSWYPA-COMWGTSQSA-N 566.997 4.489 30 40 KIEB C#CCOc1ccc(Br)cc1[C@@H](C[N+](=O)[O-])Sc1nnc(C)n1-c1ccc(OC)cc1 408568209 HWQHJMAKQSNDCO-HXUWFJFHSA-N 503.378 4.469 30 40 KIEB COc1ccc(N=C2NC(=O)/C(=C/c3cccc(OS(=O)(=O)c4cccc([N+](=O)[O-])c4)c3)S2)cc1 408752068 BNYNFFVNKXXPBH-BKUYFWCQSA-N 511.537 4.263 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC#N)c4ccccc34)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 409029827 BPHBMXUEIAMPTH-LCQSEVKBSA-N 570.671 4.072 30 40 KIEB C#CCOc1c(OC)cc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409314866 UEEANVLUQWAQLV-UHFFFAOYSA-N 513.348 4.313 30 40 KIEB C/C=C(\C)C(=O)OC1=C(OC(=O)CCCCCCC)[C@H]2C(=C1C)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)CCC)C[C@]2(C)OC(C)=O 1560405190 HYUNIGGUEQLSIZ-KNSRLCPSSA-N 648.746 4.402 30 40 KIEB C=CCn1c(SCC(=O)NCc2ccccc2Cl)nc2cc(C(=O)NCc3ccco3)ccc2c1=O 3052318 RKTSZSGXSUUSHA-UHFFFAOYSA-N 523.014 4.167 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@@H]1c1ccccc1OC 4638452 BYMKEQSNCLTMIT-LZYPDUGYSA-N 519.594 4.418 30 40 KIEB C#CCOc1c(I)cc(I)cc1/C=N/Nc1nc(Nc2ccc(F)cc2)nc(N2CCOCC2)n1 8443190 PEAWWMPBFTVKML-MZJWZYIUSA-N 699.266 4.258 30 40 KIEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC 9185079 FIXPGSIGQZUZDC-RUZDIDTESA-N 505.571 4.358 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1OC 9313396 PLJSWEUSFRKMGP-VWLOTQADSA-N 502.523 4.039 30 40 KIEB COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)cc(Br)c1O 9464802 QYLILYAPZFQONN-GOSISDBHSA-N 503.280 4.382 30 40 KIEB COC(=O)C(C(=O)CSc1nnc(SCc2ccc(OC)cc2)s1)=C1Nc2ccccc2N1 13075913 IPUNVHNRULWMTA-UHFFFAOYSA-N 500.627 4.422 30 40 KIEB C=CCOc1ccc(C(=O)[C@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@]23C(=O)Nc2ccccc23)cc1 61958016 DWDPYYVDAOVSMO-XCBLRWGCSA-N 505.574 4.266 30 40 KIEB C=C(C)CN1C(=O)[C@@]2(N[C@@H](Cc3ccccc3)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]32)c2ccccc21 100162647 HTPUQDFPACVWLH-AUHTVUCRSA-N 512.009 4.478 30 40 KIEB CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1 100972854 UYIRKQAMIXMCNS-IHIJCHFRSA-N 530.853 4.140 30 40 KIEB COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CO/N=C1/C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 118919070 OPANMDJNUGRZNI-RTCKUBOESA-N 595.693 4.363 30 40 KIEB C=CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 222786977 YOSHYKMTTWYKEE-IBGZPJMESA-N 560.047 4.378 30 40 KIEB Cc1cccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1C 245228943 JJFZFRFDAZSSMV-PDANWPGASA-N 543.711 4.041 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2cccc(Br)c2)o1 408939818 BQRYICVZEVXYCR-ROVNBSOASA-N 613.465 4.230 30 40 KIEB CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3cccc(OCC#N)c3)c2=O)=N1 409037017 MQIBRRPZEDJKIR-XSZPGNIMSA-N 596.503 4.252 30 40 KIEB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(OCc4ccccc4C#N)cc3)c2=O)=N1 409037555 CZAZECVABWCGKG-ASZNLBCTSA-N 535.625 4.249 30 40 KIEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)c1O[C@@H](C)C(=O)OC 409308626 ZFDUFNIJCPAKKY-LBPRGKRZSA-N 522.783 4.342 30 40 KIEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)N1CCOCC1 409315331 VBEKDNWHXQGQNW-UHFFFAOYSA-N 613.509 4.344 30 40 KIEB N=C1S/C(=C\c2cc(I)c(O)c(I)c2)C(=O)[C@H]1c1nccs1 409333036 AXCNLVHGSLEADJ-MIROQHNSSA-N 554.172 4.476 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O 409334780 IMQSOMINTFLXSQ-JGTYQCAFSA-N 599.503 4.012 30 40 KIEB CCOC(=O)COc1cc(Br)c(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OC 59105934 CFAMGPMMNDCUCC-GIJQJNRQSA-N 509.353 4.430 30 40 KIEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1Cl 95483806 VMOTVLPALRLYJF-HSZRJFAPSA-N 511.962 4.231 30 40 KIEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)c(Br)c1 97939979 IDYNZMLPKFQGDY-WHIIXXIBSA-N 552.487 4.367 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C(=O)OC)cc1 100593274 SRGGGISYTNJMFV-JIPXPUAJSA-N 535.593 4.042 30 40 KIEB CCOc1cc(Br)c(N2/C(=N\C(=O)C(CC)CC)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC 101311305 FEICXOWJEDULOR-PTOKGBLOSA-N 533.510 4.284 30 40 KIEB COc1cc2c(cc1OC)-c1cc(-c3cc(I)c(O)c(OC)c3)c(C#N)c(=N)n1CC2 101389541 GFPRJHSOWHBLAK-UHFFFAOYSA-N 529.334 4.065 30 40 KIEB C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(SC)cc1)C(C(=O)OC(C)C)=C(C)N=2 408920770 LGUQNDSBLOFDKS-ZMIGGIFCSA-N 520.676 4.474 30 40 KIEB C#CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1OC 408983578 MLJCIBIHZLXZOD-NVNXTCNLSA-N 503.736 4.098 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O[C@@H](C)C(=O)OC 409336702 UFGDWXBXHVKBOR-AWEZNQCLSA-N 531.363 4.232 30 40 KIEB COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(=O)N1CCOCC1 1531163316 XAIFLDYWPQSSSC-NUJZUDFISA-N 683.341 4.190 30 40 KIEB CC(=O)Oc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1I 1531383546 KNZRHSYBCVPTQJ-AFUMVMLFSA-N 509.303 4.476 30 40 KIEB COc1cc(/C=N/n2c(N)c(C(=O)NCc3ccc(F)cc3)c3nc4ccccc4nc32)cc(OC)c1OC 2253991 VLWYIVWPZIBSLX-VWJSQJICSA-N 528.544 4.144 30 40 KIEB COCCN1C(=O)/C(=C/c2ccc(OCC(=O)O)c(I)c2)S/C1=N\c1ccccc1 8400577 QAIFLZASXSUESY-JQBWMORPSA-N 538.363 4.005 30 40 KIEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(Br)c1)c1cc2ccccc2o1 8896351 GHYOIHWSEMCEGP-JOCHJYFZSA-N 511.372 4.106 30 40 KIEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Br)cc2)c1C 53290740 OPLSPIBZJVWQLT-OAQYLSRUSA-N 532.435 4.101 30 40 KIEB COc1ccc(CC/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)cc1OC 70692358 DUKDVBVPSCXKKO-VVVKYUKUSA-N 567.723 4.030 30 40 KIEB biogenic Cc1c(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C 102858793 MGDBJEXCXZZANA-ZZIWUOEGSA-N 510.506 4.019 30 40 KIEB COC(=O)c1cc(C(=O)OC)c(C/C(=N/NC(N)=S)C(=O)Nc2ccc(Cl)c(Cl)c2)nc1C/C(=N/NC(N)=S)C(=O)Nc1ccc(Cl)c(Cl)c1 150441163 JSKKLNUPKXCEOM-FNZSYFTISA-N 801.522 4.009 30 40 KIEB COC(=O)COc1c(I)cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1I 408788663 LYEHFQWYBSFGDO-KRWCNVTBSA-N 678.242 4.380 30 40 KIEB COC(=O)C1=C(C)N(c2ccc(Br)cc2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C)cc3)o2)C1=O 408865995 FEPOHFSOJGVBGQ-OEAKJJBVSA-N 578.419 4.483 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 408987388 OKRZEMNMQDFSEW-ZYSRDMNZSA-N 707.546 4.460 30 40 KIEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1Cl 409036000 RCUKIFBCOTWEID-CJIXEESDSA-N 659.544 4.068 30 40 KIEB C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)ccc1OC 409040871 UYOVDUJAGOBCOT-PRLWALMFSA-N 562.688 4.331 30 40 KIEB COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(=O)N1CCOCC1 409308476 YNYRRHKCRKXQAO-UHFFFAOYSA-N 622.314 4.173 30 40 KIEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)c(Oc2ccc([N+](=O)[O-])cn2)c(Br)c1 409354196 ZXKOWUXTCSAFMT-UHFFFAOYSA-N 516.695 4.496 30 40 KIEB O=C(COc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br)Nc1ccccc1 409408715 ZDTANZBQYCCVMO-LATRNWQMSA-N 528.790 4.261 30 40 KIEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\C=C\c3ccccc3)c(=O)n2[C@H]1c1ccc(OC(=O)c2ccco2)cc1 1820830 ZQCKPLQNTFLBPI-CDDNKEIRSA-N 552.608 4.442 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1OC 2072841 RZGPBPHKQYGSMX-UZTOHYMASA-N 507.583 4.264 30 40 KIEB CCOc1cc(C#N)c(NS(=O)(=O)c2cc(C(=O)Nc3cc4c(cc3C#N)OCO4)ccc2OC)cc1OCC 98005907 YQNYFSYIUBTVLG-UHFFFAOYSA-N 564.576 4.018 30 40 KIEB C=CCOc1c(Br)cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1I 408954420 PLVCCFKARGTDFL-SREUWLBMSA-N 729.366 4.139 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1 408956567 RMSIYADELDFGPL-CFXZTRMJSA-N 728.553 4.465 30 40 KIEB C#CCOc1c(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(Br)cc1OC 409163083 LREOWQNSECCTHU-YBFXNURJSA-N 515.385 4.453 30 40 KIEB COC(=O)[C@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409289019 KLIGUNJXZPWCDR-HNNXBMFYSA-N 515.408 4.171 30 40 KIEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c(Br)c1 409294057 NGRBUDKGFDUJOG-UHFFFAOYSA-N 592.288 4.165 30 40 KIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCc1cccc(C(=O)O)c1 409366505 SWIUVUMKUIBJEQ-UHFFFAOYSA-N 585.354 4.265 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCc2nc(N)n[nH]2)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547138426 LIHMBUWFOCQSDL-MDEKPVRISA-N 628.107 4.005 30 40 KIEB biogenic COc1ccc(Nc2nc(N/N=C/c3cc(Br)cc(Br)c3O)nc(N3CCOCC3)n2)cc1 8427568 YBSRXRYUGNLCIY-WYMPLXKRSA-N 579.253 4.137 30 40 KIEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(Br)c1)c1ccc2c(c1)OCCO2 8996906 PQCDMPXUDVAANN-JOCHJYFZSA-N 507.340 4.394 30 40 KIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OCCC)cc2)cc1 20264470 PXFKRQVFAPIPMD-HHHXNRCGSA-N 520.626 4.341 30 40 KIEB C#CCOc1c(I)cc(/C=N/Nc2nc(C)cc(COC)c2C#N)cc1I 97968899 NJKYQKWZMZWPGA-AUEPDCJTSA-N 586.171 4.075 30 40 KIEB CO[C@H]1O[C@@H]2CC[C@H](c3ccccc3)O[C@@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1 101133312 UZBDQNWGGGMJJG-LQZPZKLRSA-N 588.700 4.443 30 40 KIEB C[C@H](NC(=O)/C(C#N)=c1/s/c(=C/c2cccc(Br)c2)c(=O)n1-c1ccccc1)c1ccccc1 101217557 ZROOJODLAZEHIM-AJRCKTBTSA-N 530.447 4.042 30 40 KIEB O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 101311726 SCQARKXMIHMBAO-FGCSILAJSA-N 538.491 4.405 30 40 KIEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(C)C)cc1OCC 102879132 NIOCYTFQRRLKCG-IOUQRVAPSA-N 508.615 4.181 30 40 KIEB C=CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C 106782104 GDSKNCWRGQMDJQ-PKNBQFBNSA-N 527.006 4.395 30 40 KIEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)ccc1OCc1ccccc1C#N 409148628 YZRJHJBMUVBBFQ-NRFANRHFSA-N 509.356 4.364 30 40 KIEB COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)cc1OCC(N)=O 409298024 VJAOJCOVOWYSMJ-UHFFFAOYSA-N 547.365 4.327 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\SC(=S)N(NC(=O)c3cccs3)C2=O)cc1OC 409328219 QCLCRAOSPQXFIL-GDNBJRDFSA-N 509.428 4.077 30 40 KIEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 1804434 HZDJRVAYPDLWAK-JUTHHCEFSA-N 543.428 4.197 30 40 KIEB O=C(CSc1nc2ccc(/N=C/c3cc(I)ccc3O)cc2s1)N1CCOCC1 3663739 ZSGXRQWXWHSNRL-SSDVNMTOSA-N 539.420 4.308 30 40 KIEB COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc(-c5ccc([N+](=O)[O-])cc5)o4)c(=O)n32)cc1 8854172 XAPJNYQIFBFLQM-ZDGAQAAHSA-N 515.547 4.001 30 40 KIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 8934669 MAKJWYURYLVIAQ-AREMUKBSSA-N 508.615 4.173 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1OCC 20267504 LWUOQFQWYNWVEO-HFJWLAOPSA-N 508.615 4.337 30 40 KIEB Cc1ccc(NC(=O)C[C@H]2S/C(=N/S(=O)(=O)c3ccc(F)cc3)N(C3CCCCC3)C2=O)cc1 33415146 XMNYYSDDTFEFIF-RTGZZVAKSA-N 503.621 4.484 30 40 KIEB COc1ccccc1/C=c1/s/c(=C(\C#N)C(=O)Nc2ccc(Cl)c(Cl)c2)n(-c2ccccc2)c1=O 100951236 LRQCNIZDHULXFI-VPQTYZBESA-N 522.413 4.356 30 40 KIEB CO[C@H]1[C@@H](OC(C)=O)[C@@H](C)O[C@@H](O[C@@H]2CC[C@@]3(C=O)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](c5ccc(=O)oc5)CC[C@@]43O)C2)[C@H]1OC(C)=O 118919126 XTEZZAJMGDURLB-WCLCFVMTSA-N 644.758 4.068 30 40 KIEB COc1cc(/C=C2/SC(=Nc3ccc(Cl)cc3[N+](=O)[O-])NC2=O)cc(I)c1OCC(=O)O 408748788 HLXNKCIEEIYUEC-GIDUJCDVSA-N 589.751 4.216 30 40 KIEB O=C1Nc2ccc(Br)cc2/C1=C1/SC(=S)N(/N=C2/C(=O)Nc3ccc(Br)cc32)C1=O 3195123 BXLNVYHKGXXCOO-SQFISAMPSA-N 564.240 4.092 30 40 KIEB N#Cc1ccsc1NC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2 3311278 UWIJXWCPSOKLEQ-VQHVLOKHSA-N 512.547 4.439 30 40 KIEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2Cl)cc1 9066136 MINXCSFAEHRDLQ-QFIPXVFZSA-N 505.398 4.303 30 40 KIEB C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)c1 16682363 XGUPESQEJBZDBA-FCYPAOMHSA-N 518.635 4.150 30 40 KIEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCN2CCOCC2)ccc1O 102518476 GTKYXGVMZVNKQU-VEZPTTSMSA-N 572.658 4.432 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C 102535925 DSUBWNSISCQMPO-GHNGSUTGSA-N 511.487 4.302 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br 408765938 BXMRUWZEOKYCEF-QJWUKVPRSA-N 707.397 4.251 30 40 KIEB C#CCOc1c(I)cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc1OC 408773131 PHUKMHKWJQTJIE-DUBROFONSA-N 520.392 4.474 30 40 KIEB COC(=O)C1=C(C)N(c2ccc(Cl)cc2)/C(=C/c2ccc(CNS(=O)(=O)c3ccccc3)o2)C1=O 408841965 MQVGZBRCHHTIEI-HYARGMPZSA-N 512.971 4.289 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Cl)ccc1OCc1ccc([N+](=O)[O-])cc1 408953815 PBPUWGRAMYWBHC-JJMTZABZSA-N 654.076 4.348 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 408987386 OKRZEMNMQDFSEW-QPWQWLJXSA-N 707.546 4.460 30 40 KIEB C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc24)C(C(=O)N(CC)CC)=C(C)N=3)cc1 409105188 HJCWLXRGTBCFDH-PVPFEYIBSA-N 565.695 4.277 30 40 KIEB C#CCOc1c(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC 409291377 PQDLJFRMKTVHKU-UHFFFAOYSA-N 505.166 4.133 30 40 KIEB COc1cccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c1OCC(N)=O 409291874 DTQLYGSKHUBFRE-UHFFFAOYSA-N 547.365 4.327 30 40 KIEB COC(=O)COc1c(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 409401020 BQNXKQZOOZKRJS-UHFFFAOYSA-N 522.355 4.269 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)C(=O)O)c(OCC)c1 1531339404 MQHZBIZGSGPENW-XHCMJAMOSA-N 502.365 4.244 30 40 KIEB COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc(OC)c1OC 9464648 MXSDLGIUIDEFLW-VWLOTQADSA-N 517.534 4.262 30 40 KIEB COc1ccccc1NC(=O)/C(=N/Nc1ccc(C)c(S(=O)(=O)Nc2ccccc2Cl)c1)C(C)=O 12532117 KUDNSMQMQQASQX-WEMUOSSPSA-N 514.991 4.453 30 40 KIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@]23C(=O)N(CCC)c2ccccc23)cc1C 24193083 JSFOYEMGQKMYQW-PMERELPUSA-N 517.626 4.001 30 40 KIEB COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1Br 102763441 VCVCBLFBVKPWFA-RJGXRXQPSA-N 504.340 4.380 30 40 KIEB C=CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1Br 408743182 ZOIYUOXLOOYRGX-DHDCSXOGSA-N 536.176 4.451 30 40 KIEB COc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3C)NC2=O)cc(Br)c1OCC(=O)O 408749570 QRCPXXMTYAJDHP-LZYBPNLTSA-N 522.333 4.029 30 40 KIEB C=CCN1C(=O)/C(=C/c2cc(OCC)c(OCc3ccccc3C#N)cc2Br)C(=O)NC1=S 408901212 CBXXBHGVIDNBIV-VCHYOVAHSA-N 526.412 4.111 30 40 KIEB CCOc1cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccc(F)cc1 408959180 YPRYLNJXFJKGAC-PJEGCRLUSA-N 636.677 4.324 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1 408959365 ZKKSHWUVKCEOSC-HDGASZAJSA-N 614.011 4.029 30 40 KIEB C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c1 409081934 OVYXRTFEVDTPDZ-QWYUUOJISA-N 537.641 4.447 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@@H](C)C(=O)O)c(OC)c1 409317552 VIWFHRFVSBWWFP-KBPBESRZSA-N 532.391 4.424 30 40 KIEB O=C(COc1ccc([N+](=O)[O-])cc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O)N1CCOCC1 409322987 MBNUSLCGSQZVGV-UHFFFAOYSA-N 598.454 4.235 30 40 KIEB O=C(COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br)Nc1ccc(Cl)cc1 409345638 MMIQXWBAKJHVPU-UHFFFAOYSA-N 527.762 4.418 30 40 KIEB CCNC(=S)N/N=C/c1cc(I)c(OCc2cccc([N+](=O)[O-])c2)c(I)c1 409372461 LAQPMVGNESHYJA-ZVBGSRNCSA-N 610.215 4.201 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@@H](C)C(=O)OC)c([N+](=O)[O-])c1 1531231883 ZHWLKEROEOJLPR-FKPGFKQPSA-N 561.389 4.412 30 40 KIEB C=CCOc1c(OC)cc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531268629 OWSOPUCTPYEYAX-ZMOGYAJESA-N 501.337 4.475 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)C(=O)O)c(OC)c1 1531347387 BUYDXZNZXHTCAA-RYPUPKBUSA-N 502.365 4.415 30 40 KIEB Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(OCc3ccccc3)cc2)cc1 32508182 QJUWVCJNXRIYBC-CRBNOVAWSA-N 506.649 4.418 30 40 KIEB CC1(C)C[C@@H]([C@H](CC(=O)O)NC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)CCO1 70692271 SAGTYQQFMCLHSQ-SFGNACIPSA-N 629.791 4.307 30 40 KIEB biogenic CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC 97969491 NLDMRMHKKNXYDK-WTYVLRPYSA-N 550.652 4.108 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2cc(Br)c(O)c(OC)c2)nc1C 97970637 YJBLLJNHDOSJKS-LJQANCHMSA-N 617.430 4.269 30 40 KIEB COc1c(Br)cc(Br)cc1/C=N\Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1 100047107 ZKADMYKDJPBTSL-CFRMEGHHSA-N 563.254 4.431 30 40 KIEB CCOc1cc(Br)c(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OCC 101311237 KMJSVRVZBUFHAU-UOWHPNHJSA-N 571.490 4.230 30 40 KIEB COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CO/N=C1\C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 118918752 CWWFMLSGAXITSE-PGHKFFGJSA-N 550.696 4.455 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccccc2C#N)c(I)c1 408957927 USMHAKDUFGNJCO-MCZUBNKPSA-N 725.540 4.262 30 40 KIEB CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC#N 408985033 KPFRRSIYDVIXLG-QYTZQGLJSA-N 550.640 4.175 30 40 KIEB C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OCC)c1OCC(=O)Nc1ccc(C)cc1 409365980 YIHDWWYKYZKWRA-UHFFFAOYSA-N 512.566 4.437 30 40 KIEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(O)cc1 2074442 BZRFUTXIRYJSFC-DCFHFQCYSA-N 507.583 4.351 30 40 KIEB O=[N+]([O-])c1cc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)c(Cl)cc1Cl 8435515 LBKBKIYJPDOGPJ-BHGWPJFGSA-N 507.313 4.252 30 40 KIEB COc1cc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCN(C)C)ccc1O 8856752 XPSMOYLFSGGXFE-MHZLTWQESA-N 516.594 4.428 30 40 KIEB COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)c(OC)cc1Br 9559949 OYAJRUUCGDHOTA-ZBFHGGJFSA-N 516.388 4.488 30 40 KIEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1C 17124285 AUYPUMSZGHZGMQ-DEOSSOPVSA-N 504.539 4.203 30 40 KIEB Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2c(C)cc(Br)cc2C)cc1 32507232 CLCZSXKBYJCTRG-MQJFURQDSA-N 507.475 4.218 30 40 KIEB C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)c([N+](=O)[O-])c2)C(C(=O)OCC)=C(C)N=3)cc1OCC 106383263 NCPJFEHVJUFGNB-ZDGAQAAHSA-N 596.061 4.079 30 40 KIEB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(C)cc2)n2c(s/c(=C\c3ccccc3OCC#N)c2=O)=N1 408924016 PSROWJFRYJRCHK-HPFVHPJRSA-N 520.614 4.085 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1c(C)n(Cc2ccccc2C#N)c2ccccc12 408956292 RDHDAMDEUQXPHS-LIVLMONESA-N 636.709 4.390 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(I)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 409034912 RJKUGNNMJIMSKV-ZSJKCPIUSA-N 673.529 4.101 30 40 KIEB C=CCN1C(=O)N/C(=C/c2cc(I)c(OCc3ccc(F)cc3)c(OC)c2)C1=O 409136006 VTGPJSWEUOIUOC-LICLKQGHSA-N 508.287 4.097 30 40 KIEB CCOC(=O)[C@@H](C)Oc1c(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC 409278271 CJKHKILWPAEPLN-GFCCVEGCSA-N 567.234 4.451 30 40 KIEB O=C(COc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br)Nc1ccccc1 409408311 XNTHLWGIIJMVKY-LATRNWQMSA-N 573.241 4.370 30 40 KIEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1OCC(=O)O 1531383363 GWTMQEWQAXIMCT-MZJWZYIUSA-N 569.355 4.412 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@@H]2c2ccccc2OC)nc1C 9370702 WAYMVIVHIGAWPV-FQEVSTJZSA-N 508.552 4.347 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3C)C2=O)cc(OCC)c1O 36076703 BEZLMFMHQQVZFW-GZTJUZNOSA-N 501.402 4.422 30 40 KIEB CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 97960378 VGVHOSDLMFCIOC-ZDESHFQZSA-N 575.599 4.451 30 40 KIEB C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)Cc3ccccc3)cc2)sc2cc(S(C)(=O)=O)ccc21 100874562 AZSZNGFIVOYMHS-DQSJHHFOSA-N 569.730 4.244 30 40 KIEB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl 101303206 BKYQGFHWOFERDK-KLCSEFQFSA-N 564.129 4.073 30 40 KIEB O=S(=O)(c1ccc(/N=C\N/N=C\c2ccccc2O)cc1)c1ccc(/N=C\N/N=C\c2ccccc2O)cc1 104103428 BRRNBONCTRDUOY-KUUUIRGPSA-N 540.605 4.498 30 40 KIEB N#Cc1ccccc1COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1I 408552662 UJIYPTOXXCZHDZ-CIAFOILYSA-N 573.412 4.401 30 40 KIEB CCOC(=O)c1sc(NC(=O)CSc2nnc(Cc3ccc(OC)c(OC)c3)n2CC)c(C#N)c1C 408637705 NKLGMDSFLOGTKD-UHFFFAOYSA-N 529.644 4.055 30 40 KIEB COc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3C)NC2=O)cc(I)c1O 408752914 LWUJRLMGSPMLNB-OVCLIPMQSA-N 511.297 4.114 30 40 KIEB CCNC(=S)N/N=C/c1cc(I)c(OCc2cccc(F)c2)c(I)c1 409373065 QKKJTBRALULGDC-LSFURLLWSA-N 583.208 4.432 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1O[C@H](C)C(=O)OC 1531231787 YMZROYAIKHJGTN-VSFWQOAGSA-N 531.363 4.403 30 40 KIEB Cc1c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cnn1-c1ccccc1 8827512 FFRVXHWHJQNRGY-VWLOTQADSA-N 521.017 4.135 30 40 KIEB C=CCn1c(SCC(=O)Nc2c(C)cc(I)cc2C)nnc1-c1ccncc1 16269463 USYZERXSQSWYLO-UHFFFAOYSA-N 505.385 4.478 30 40 KIEB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C(O)(c5ccccc5)c5ccccc5)CC4)[C@H]3[C@@H]3O[C@@]132 70670117 GDYBUZCIKOQCTP-BHHUFGGASA-N 516.682 4.023 30 40 KIEB biogenic COc1ccc(/C=N\NS(=O)(=O)c2ccc(Br)cc2)cc1COc1ccccc1[N+](=O)[O-] 73418490 SAWTYOQXLPBJAJ-QRVIBDJDSA-N 520.361 4.257 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 102692336 HKANSLJMWMLMFJ-ONQGDUAMSA-N 514.578 4.241 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc(I)c1OCc1ccccc1 408725905 NWQJSBFBTLGKFN-RJIWAIMQSA-N 554.384 4.410 30 40 KIEB C=CCN1C(=O)/C(=C/c2cc(OCC)c(OCc3ccc(F)cc3)cc2Br)C(=O)NC1=S 408901193 BWLNNSTYJLELJM-LICLKQGHSA-N 519.392 4.379 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2OCC)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O 408906681 JPZQQQPWRUMJPV-ASSGYOTOSA-N 578.687 4.038 30 40 KIEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C 409351660 URHOWSAVVHOEFM-VWLOTQADSA-N 597.141 4.448 30 40 KIEB CC(C)(C)OC(=O)N1CCCC[C@@H]1C(=O)NCCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 642882031 VSPMCHOGIJVNMU-RUZDIDTESA-N 595.697 4.491 30 40 KIEB CCCCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 9557582 XVCBDKZRYRLOJE-YYNPFJLCSA-N 516.594 4.068 30 40 KIEB COC[C@@H](C)N1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N\c1ccc(Cl)cc1 12657285 LYTDABXKTBYOOJ-JANRXXLOSA-N 506.968 4.252 30 40 KIEB CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)cc1OCC 20392350 MDAZKLGWCJBRDI-DWXRJYCRSA-N 508.615 4.337 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@H]2c2ccc(OC)c(OC)c2)nc1C 53292063 ZNRRNSBTQCETEZ-OAQYLSRUSA-N 538.578 4.355 30 40 KIEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c(C)c1 102514221 ITRPPTATQMOBHF-DFXXOVSGSA-N 582.694 4.344 30 40 KIEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccs1 102534990 JYPLSVUNVKYSSP-CZNAVJSXSA-N 518.635 4.389 30 40 KIEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccc([N+](=O)[O-])cc1 102879124 KMQUDXDKUHWHMZ-CJJGVWJISA-N 515.566 4.466 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1 245228668 BPGOWXPQSNMYIJ-BJJHYZPOSA-N 568.092 4.217 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1 408916109 UVRLBWBQDYRSJU-ZUXOAJPSSA-N 595.677 4.245 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2ccc(CC)cc2)c1C 408944907 GZKHHRPLEHXINN-LXGKMXDOSA-N 589.693 4.177 30 40 KIEB C=CCOc1cc(Br)c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OC 408946594 PCAAVSUMLWUZNT-NTZQMJGNSA-N 629.529 4.151 30 40 KIEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(OCC(=O)OC)c(I)c2)C1=O 408996309 HLRZGGXWKRVUDF-PDGQHHTCSA-N 565.385 4.387 30 40 KIEB C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)cc1OC 409080412 HVEPSCNIDWUDLQ-LYRGBEMXSA-N 631.932 4.243 30 40 KIEB COc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc(I)c1OC(C)C 689119 BBFFLKRRDMPVNO-HXUWFJFHSA-N 506.340 4.441 30 40 KIEB COC(=O)[C@H](/C(=N/N)C(=O)Nc1cc(Cl)c(Cl)cc1Cl)c1nc2ccc(Cl)cc2nc1O 5724020 HBHZLDRKDHJHNJ-QEBVILHTSA-N 517.156 4.159 30 40 KIEB CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC)[C@@H]3c2ccc3c(c2)OCO3)cc1OC 97939671 KAQQNHCRMPBFSE-MMTVBGGISA-N 535.593 4.374 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccc(OC)c3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C 97952342 FMKNHLITIGWHDT-FQEVSTJZSA-N 524.551 4.047 30 40 KIEB C=CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2C)nc2sc(C)c(C)c2c1=O 103069392 KVFAKOJIUIVZAQ-UHFFFAOYSA-N 534.729 4.331 30 40 KIEB CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/C=N\c2cc(Br)c(O)c(Br)c2)c(Cl)c1 150384766 YLVYYRAXLCEZDT-FMCGGJTJSA-N 648.779 4.080 30 40 KIEB C=CCN(CC=C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1 163528050 AUOWMOMXODSFRD-UZWMFBFFSA-N 663.713 4.363 30 40 KIEB COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cn(CC#N)c4ccccc34)c(=O)n21 408946261 IIEDFIXNIKBMON-ZFWDJNJRSA-N 605.514 4.436 30 40 KIEB CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C)c(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC#N 408983268 ADSRMMYJPCHJEX-JLKMOJGBSA-N 594.693 4.492 30 40 KIEB O=C1[C@@H]2C3c4ccccc4C(/C=N/N4C(=O)[C@H]5[C@H]6C=C[C@@H]([C@H]7C[C@H]76)[C@H]5C4=O)(c4ccccc43)[C@@H]2C(=O)N1Cc1ccccc1 409227663 ZMWNQEUPAFDIJW-LPQZIUBASA-N 579.656 4.272 30 40 KIEB CCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(N)=O 409295487 OSFNMQGTDDMHEX-UHFFFAOYSA-N 555.469 4.136 30 40 KIEB C#CCOc1c(I)cc([C@@H]2C(C(=O)OCC)=C(C)N=C3SC=CN32)cc1OCC 409385709 JPTVKLKBMYUFMS-GOSISDBHSA-N 524.380 4.470 30 40 KIEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCc1cccc([N+](=O)[O-])c1 409404818 MHIKFNXLABMSCT-YKTUVVHCSA-N 526.343 4.086 30 40 KIEB C#CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)ccc1OC 524729189 HZQTXDYJRUVZAQ-CRDPTAKASA-N 608.043 4.389 30 40 KIEB biogenic COC(=O)[C@H](C)Oc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1OC 1531093968 LKNQQQTVAUELQG-ASBHVJNYSA-N 516.392 4.288 30 40 KIEB N#Cc1ccc(NC(=O)N2CCC(c3nc4c(nnn4Cc4c(Cl)cccc4Cl)c(=O)[nH]3)CC2)cc1 1238061 MTNMVQLSEVFGBV-UHFFFAOYSA-N 523.384 4.153 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@@H]2c2ccc(O)cc2)nc1C 9086219 TWJMHFIVZWZDBP-FQEVSTJZSA-N 508.552 4.434 30 40 KIEB Cc1c(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2N=C2CCCC2)c(=O)n(-c2ccccc2)n1C 15978070 FRCIGHSILJHXMS-OHYPFYFLSA-N 514.611 4.356 30 40 KIEB COc1ccc(CNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)cc1 70697842 DWMAXTHVPVLOMZ-MXCDKWNYSA-N 565.707 4.467 30 40 KIEB biogenic OC[C@@H](O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 103537216 JJPAUHOAQDXLHF-SCSAIBSYSA-N 506.177 4.068 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc(I)cc2)c(OC)c1 408957279 SPQHJFRFNZZWOU-UVTRAYBSSA-N 730.556 4.399 30 40 KIEB C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1I 409040768 UNGDGQNJONZKHG-FBHQFGEZSA-N 710.331 4.020 30 40 KIEB COc1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(/C=N/N4C(=O)[C@H]5[C@H]6C=C[C@@H]([C@H]7C[C@H]76)[C@H]5C4=O)(c4ccccc43)[C@@H]2C1=O 409044604 HABHGTJVSLWQCK-UHMUBDMOSA-N 595.655 4.285 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC#N)c4ccccc34)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br 409087513 CUFZEISGMFFXQY-CCVBWGSMSA-N 635.540 4.446 30 40 KIEB CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)OC 409285612 XTKQAQMIIHELDV-UHFFFAOYSA-N 516.392 4.289 30 40 KIEB CC[C@H](C)Oc1c(I)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1I 409361664 DOZPBUQLRUBMAA-NSHDSACASA-N 589.171 4.371 30 40 KIEB CC(C)(C)c1cc[n+](/C(C(=O)c2ccc(F)cc2)=C(\S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 3303907 QXXUEVJOHVLTAZ-UHFFFAOYSA-O 556.705 4.483 30 40 KIEB COc1ccc2c(CCNC(=NC(=O)c3cc(OC)c(OC)c(OC)c3)Nc3nc(C)cc(C)n3)c[nH]c2c1 8758446 YKEBMWKJTMICMD-UHFFFAOYSA-N 532.601 4.050 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(Br)c(OC)c(OCC)c1 49762866 JIEFQQPPIBLUAL-OPURJYLOSA-N 536.419 4.033 30 40 KIEB COc1ccc([C@H]2N=C(N)N=C(SCC(=O)Nc3ccc(Cc4ccc(NC(=O)CSC5=NC(N)=N[C@H](c6ccc(OC)c(OC)c6)N5)cc4C#N)c(C#N)c3)N2)cc1OC 150426878 RKUMGIUWKNPNTO-BCRBLDSWSA-N 860.983 4.344 30 40 KIEB C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccccc3)c(OCC)c2)C(=O)NC1=S 408901867 IDANXZCXTPHUOL-GZTJUZNOSA-N 548.402 4.082 30 40 KIEB COCCN1C(=O)/C(=C/c2cc(OC)c(OCC(=O)O)cc2Br)S/C1=N\c1ccc(OC)cc1 408931083 GYDOFTJNUZJYQQ-BJVKLOITSA-N 551.415 4.180 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(=O)N2CCOCC2)c2ccccc12 409326072 GHSGCAOIADLLTJ-SFHVURJKSA-N 550.457 4.368 30 40 KIEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(I)cc2)S/C1=N\c1ccc(OC)cc1 996859 CRVXFGGCAYANFX-GOTYSUTNSA-N 521.380 4.446 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(C(C)C)cc2)C(C(=O)OC)=C(C)N=3)cc1OC 16606954 UIFWEIPJICHXQG-GTWFGUSFSA-N 518.635 4.105 30 40 KIEB CCN1C(=O)/C(=C\c2cc(Br)c(OCC(=O)O)c(OC)c2)S/C1=N\c1ccc(C(=O)OC)cc1 97959513 BAGJCAMRACVFIT-QGMASGCISA-N 549.399 4.332 30 40 KIEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC 97967142 RZYLFOMIWJCGBC-KCWXNJEJSA-N 564.679 4.498 30 40 KIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccccc2OC)cc1 102536853 PIUIJIUHNFQOGO-NHFXJNLRSA-N 508.552 4.272 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc(OC)c1OC 111495031 MGGJRKSOHPQSJZ-ABBNRAPFSA-N 562.688 4.331 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1 245229345 VCSLOERUAYXLCE-BJJHYZPOSA-N 568.092 4.217 30 40 KIEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(C)N=3)cc1Br 408727562 UDYZZQUYVLMQRN-AQIZGWBQSA-N 599.503 4.143 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccc(OC)c4OCC#N)c(=O)n32)cc1 408938804 AFWYMGDCGVAABQ-RBRLEXCSSA-N 580.666 4.184 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 408958461 VWHOLWAONSHZEV-GIPYVQTOSA-N 614.011 4.029 30 40 KIEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OCC 409094095 BVOFJEYWPCUIQO-QWYUUOJISA-N 561.704 4.076 30 40 KIEB CC(=O)O[C@@H]1[C@@H]2[C@H](OC(=O)Cc3ccccc3)[C@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C/[C@@H]2[C@H](CC[C@]13CO3)C2(C)C 504410302 SDGDWRYYHQOQOJ-NDOAYTPBSA-N 552.664 4.381 30 40 KIEB CCOc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)OC 1531109887 XTKQAQMIIHELDV-ZMFRSBBQSA-N 516.392 4.289 30 40 KIEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc(Br)c(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1 1531124408 NELBXGOAJGZLHO-QDTIIGTASA-N 651.312 4.247 30 40 KIEB CCN(CC)C(=O)[C@@H]1CCCN(c2ccccc2/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC[C@@H](C(=O)N(CC)CC)C2)C1 29492773 MLXCEFTXQBXKST-KSJUSNELSA-N 669.849 4.395 30 40 KIEB CCOC(=O)c1c(C)[nH]c(/C(C)=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccc(OC)cc2)c1C 102983286 RSLGNWQTNBDRRK-WGOQTCKBSA-N 529.575 4.362 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1 408959364 ZKKSHWUVKCEOSC-GRNVDEMVSA-N 614.011 4.029 30 40 KIEB COc1cc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)ccc1OCC(=O)Nc1ccccc1C 409019333 YTVDXRXSLDNUDH-QRQIAZFYSA-N 503.580 4.487 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC#N)c(Br)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409030374 DAIJRGYKTVUCMC-XQAWFANUSA-N 749.434 4.176 30 40 KIEB C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cc(Br)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)cc1 409040892 YYHLTNGYLYNNIZ-OCEWKHMESA-N 595.515 4.362 30 40 KIEB C=CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)cc1OC 409056142 MTFBLYWEQMNCKV-UNOMPAQXSA-N 502.976 4.070 30 40 KIEB COC(=O)[C@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409286382 YNVDKZDIUXYVOH-ZDUSSCGKSA-N 531.363 4.187 30 40 KIEB Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1 2622157 PGDVRPUPHWVLGB-UHFFFAOYSA-N 529.574 4.254 30 40 KIEB COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2cc(Br)ccc2O)cc1 102983352 IWLPIPDLNOHDSG-WSDLNYQXSA-N 521.349 4.318 30 40 KIEB C=CCOc1c(Br)cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1OCC 408918522 LNRVWWGHANPTNA-YBEGLDIGSA-N 505.365 4.383 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@H](C)C(=O)O)c([N+](=O)[O-])c1 409299474 ZWCYAKDPMUABEM-SNVBAGLBSA-N 523.727 4.017 30 40 KIEB CCOC(=O)[C@@H](C)Oc1c(I)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC 409307912 WTBINHJKTHNWID-GFCCVEGCSA-N 614.234 4.293 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1 524731534 BCVSBMSREGJQPV-HWJIYBHNSA-N 569.994 4.082 30 40 KIEB biogenic O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCN(C(=O)c2ccc(C#CC3(O)CCCCC3)cc2)CC1 3671312 VXQMOBGHBYWCJG-UHFFFAOYSA-N 538.688 4.378 30 40 KIEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1 95483302 KIHONEJWVVZFEB-RUZDIDTESA-N 503.555 4.112 30 40 KIEB CCCCCCCCCCCC(=O)N[C@H](NC(=S)N[C@@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl 100498023 SVKREBKHKOCTIE-NVXWUHKLSA-N 522.992 4.371 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccc(Br)o4)c(=O)n32)cc1OCC 100669573 IRWDBZHAKYISCB-YSSBIZNGSA-N 573.465 4.117 30 40 KIEB COc1ccc(Cl)cc1N1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 101307643 LKCGTIWRCYNPNR-FMMWEVBFSA-N 580.128 4.086 30 40 KIEB CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)cc1OCC 102891311 AIQOJTSJBFBIBE-CJJGVWJISA-N 525.598 4.494 30 40 KIEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@H]3c3cccc(Br)c3)oc12 102933386 VWRGZIYWNPHTNH-AYWGPLOBSA-N 555.425 4.348 30 40 KIEB C#CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)cc(Br)cc1OC 408808416 GRISLWPMIWZEHS-VZIOXZNFSA-N 601.906 4.235 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(I)c(OCC(=O)O)c(I)c1 408843059 QCUJGQLAEXPGBA-IBGZPJMESA-N 671.225 4.491 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 408916108 UVRLBWBQDYRSJU-LBLGWMPZSA-N 595.677 4.245 30 40 KIEB CCNC(=S)N/N=C/c1cc(Br)c(OCCOCCOc2ccc(C)c(C)c2)c(OC)c1 408972565 VGBTYTMFTFLEPI-CVKSISIWSA-N 524.481 4.367 30 40 KIEB C=CCOc1c(Br)cc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O 409048694 UPEBMBHWXWZMSU-MHWRWJLKSA-N 536.176 4.451 30 40 KIEB CCOC(=O)COc1c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC 409306866 QZNLNBLJFNAHTO-UHFFFAOYSA-N 522.783 4.208 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCC(=O)Nc1ccccc1 409401684 BSZLLJBPTPDSEI-BSWISCRUSA-N 538.398 4.006 30 40 KIEB COc1cc2c(cc1OC)[C@H]1C/C(=N/NS(=O)(=O)c3ccc(C)cc3)C3=C(CC(C)(C)CC3=O)N1CC2 2099829 DTXQYOYQOCABGG-ZGDJFVGJSA-N 523.655 4.293 30 40 KIEB biogenic Cc1cc(C)nc(NC(=NC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)NCCc2c[nH]c3ccc(Cl)cc23)n1 8758751 GPDCTGWXONSEJS-KRWDZBQOSA-N 544.015 4.040 30 40 KIEB N#C/C(C(=O)Nc1ccccc1)=c1\s/c(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)c(=O)n1-c1ccccc1 101025310 UKRHYLVLFHDPOI-NGUNKSDRSA-N 534.553 4.209 30 40 KIEB CC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)C(=NO)c2cc(S(=O)(=O)Nc4ccc(NC(C)=O)cc4)ccc2-3)cc1 102783686 JDXSUWWLRWBYQQ-UHFFFAOYSA-N 619.681 4.412 30 40 KIEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 118918834 MUAWGIQFCXPQTA-ATZOQXRVSA-N 583.770 4.052 30 40 KIEB CCN(CC)c1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 226452218 ZIXXGUMNSDGNAQ-ZNAMGTEESA-N 586.780 4.270 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 408918489 LCYACGLSNVEVDO-CEJHTZEMSA-N 587.370 4.318 30 40 KIEB C#CCOc1c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Br)cc1[N+](=O)[O-] 409280119 JQMIYRIAJQADDF-UHFFFAOYSA-N 534.164 4.286 30 40 KIEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c(I)c1 409296896 RZBUNAXFWFQDMX-UHFFFAOYSA-N 512.145 4.475 30 40 KIEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc1OC 409383080 REWKNCFOEMQTGO-GZTJUZNOSA-N 501.402 4.416 30 40 KIEB Cc1ccc(/N=C2/S[C@H](CC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)C(=O)N2CCN2CCOCC2)c(C)c1 97982009 FMEDULDTRUOVGP-ZAROTGLESA-N 546.049 4.158 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@@H]1c1cc(OC)ccc1OC 100731960 VDBWIGYRHFRMBE-BAURHKQJSA-N 549.620 4.426 30 40 KIEB O=C(C[C@@H]1S/C(=N/c2ccc(SC(F)F)cc2)N(CCN2CCOCC2)C1=O)Nc1ccccc1 102961468 BSEZYKIAFKWFQK-XITAALQNSA-N 520.627 4.294 30 40 KIEB C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1I 408771416 HYJWDVMDFYFZQL-CXUHLZMHSA-N 626.188 4.191 30 40 KIEB CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)c(Br)cc1OCC(=O)OC 408797520 SHAXDVLRPWEEEB-QFIPXVFZSA-N 542.382 4.141 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(OC)c3OCC#N)c(=O)n2[C@H]1c1ccccc1OC(C)C 408936691 IGHMDUPIAYEBJV-PNZYDNNZSA-N 673.529 4.101 30 40 KIEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1 408945774 LNLPGNIOIROQDW-CZLAYTOTSA-N 549.652 4.285 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Br)c(OC(C)=O)c(OCC)c4)c(=O)n32)cc1 8445290 JZYMDHBNOQVNJB-GTWFGUSFSA-N 641.540 4.450 30 40 KIEB C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C2=C(N=3)c3ccccc3CC2)cc1 59513159 FFBVNUNSELVACV-HSUOJCLFSA-N 504.611 4.339 30 40 KIEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102698413 KRRIKBZNOWQIMR-CZNAVJSXSA-N 508.615 4.017 30 40 KIEB C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OCC 205808399 VMDQQQMQTPCTRD-QGOAFFKASA-N 509.422 4.461 30 40 KIEB CCOC(=O)COc1c(OC)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409304710 KOWFDDVMIUTROE-UHFFFAOYSA-N 547.362 4.023 30 40 KIEB O=C(O)COc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 409408321 XQLPPOBSYGWNDE-UHFFFAOYSA-N 523.299 4.080 30 40 KIEB CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)cc(Br)c1OC 639216 GMUVAXVUACJLJN-AWEZNQCLSA-N 501.171 4.075 30 40 KIEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1OC 5918787 MGUHNGDUWIAAIU-PIIWDFAUSA-N 550.652 4.108 30 40 KIEB CC/N=C1/S[C@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)C(=O)N1/N=C(\C)c1ccc(OCC)cc1 15979144 PIWXHJZQCRBBAZ-LIERXUENSA-N 513.576 4.075 30 40 KIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2O)[C@@H]1c1cc(OC)c(OC)c(OC)c1 101162852 ULUDWUJVLHCAHK-QHCPKHFHSA-N 577.472 4.491 30 40 KIEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3cccc(O)c3)cc2)c1 102706942 NOWWYSHTJVCEDQ-DFXXOVSGSA-N 528.605 4.034 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1Cl 102892691 GCAMBLUGXOOQOS-MRJHHRETSA-N 514.918 4.297 30 40 KIEB COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1 102894966 KDQAZTACHMYNLI-WKHTWXOLSA-N 532.574 4.390 30 40 KIEB COc1cc(N=Nc2c(Br)cc([N+](=O)[O-])cc2[N+](=O)[O-])c(NC(C)=O)cc1N(CCO)CCC#N 256272534 MJEWVKATPDZNHU-UHFFFAOYSA-N 550.326 4.360 30 40 KIEB C=CCOc1cc(Br)c(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 408834205 UQXHIEVBCPOFNY-AQIZGWBQSA-N 583.504 4.443 30 40 KIEB C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccccc3F)c(I)c2)C(=O)NC1=S 408903741 YCOLJVVSSZWWEC-RIYZIHGNSA-N 648.235 4.427 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCc2ccccc2)c(OC)c1 408941250 CONRWNLEAHAPFJ-ICFTWWIISA-N 639.105 4.448 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(C2CCCCC2)c1C 408956391 RIYGMUOMMJXILZ-CXEJKDRBSA-N 567.687 4.131 30 40 KIEB CCOc1cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1cccc(F)c1 408958544 WGEGPIOWNYWDCF-RSKXLVJXSA-N 636.677 4.324 30 40 KIEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(Br)c(O)c(OC)c2)C1=O 409008186 WBZBXPVWPJPRHQ-BOPFTXTBSA-N 518.385 4.333 30 40 KIEB C[C@H](Oc1c(Br)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-])C(=O)O 1531384540 IJKKXILGAQOONO-JUCPORTRSA-N 537.326 4.468 30 40 KIEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)c(Cl)c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 1828951 BOADGCRZOTVXGO-QCHPHUCNSA-N 543.428 4.197 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(OC)cc2)nc1C 9360663 HXTPPGUCTCHSNP-LRTDBIEQSA-N 520.563 4.353 30 40 KIEB COc1cc(/N=N\c2c(Cl)cc([N+](=O)[O-])cc2[N+](=O)[O-])c(NC(C)=O)cc1N(CCO)CCC#N 13466674 WECQKZZOBBSHPK-IZHYLOQSSA-N 505.875 4.251 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1 101315275 BPGOWXPQSNMYIJ-BKVWXUFMSA-N 568.092 4.217 30 40 KIEB COc1cc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2CCN(C)C)ccc1O 102864186 YQUYLNCBCQBLMR-ONQGDUAMSA-N 516.594 4.272 30 40 KIEB C#CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCC[C@H]3C)c3ccc(Br)cc23)C1=O 409128954 JKTDGQXGVCCZNY-UWOKGBPVSA-N 500.418 4.474 30 40 KIEB C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)cc1OC 409188317 GLAPXVZIQCWNTJ-XDHOZWIPSA-N 526.973 4.210 30 40 KIEB C#CCOc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1I 409275521 JXNVNHVHEYFBLA-UHFFFAOYSA-N 536.167 4.220 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)OC)c(I)c1 409282776 NWQRYMDQNWYUOZ-LBPRGKRZSA-N 584.208 4.149 30 40 KIEB COC(=O)C[C@@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1cc2cc(OC)ccc2[nH]c1=O 524730794 XMFIQXJPYVIHIZ-RZFDVBFWSA-N 598.004 4.289 30 40 KIEB biogenic CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(=O)OC)c(OC)c1 1531139233 ZHRWEEQAMCCNSM-OPEKNORGSA-N 567.234 4.317 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 2683360 QBVZKPSLJQLTHW-QKSFETHESA-N 536.675 4.094 30 40 KIEB Cc1c(C(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)c2ccccn2c1CCC#N 12578014 PFVJFSJUPTYKRR-UHFFFAOYSA-N 506.411 4.263 30 40 KIEB COc1cc(C(=O)/N=C(\NCCc2c[nH]c3ccc(F)cc23)Nc2nc(C)cc(C)n2)cc(OC)c1OC 18063816 MICXVGOOQBCNOS-UHFFFAOYSA-N 520.565 4.180 30 40 KIEB COCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 20189708 QLPVQNRLQGRCKX-VWLOTQADSA-N 521.621 4.338 30 40 KIEB Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(OCc3ccccc3)cc2)cc1 32508184 QJUWVCJNXRIYBC-AHFSYRQFSA-N 506.649 4.418 30 40 KIEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(OC)c2OC)cc1Cl 95006838 RGFDUQVAXSMXMY-JOCHJYFZSA-N 511.962 4.231 30 40 KIEB Cc1ccc(S(=O)(=O)/N=C(/CN2CCCCC2)N2CCCN(S(=O)(=O)c3ccc(C)cc3)[C@@H]2C(C)C)cc1 101783725 AZNRJOWMMUTBBW-PGFYKJRFSA-N 560.786 4.255 30 40 KIEB Cc1cccc(C)c1N1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 245228849 HGABQRYPHXDGDI-GNRJGCTGSA-N 543.711 4.041 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OCC#N)cc4)c(=O)n32)cc1 408928232 XWRGTBSYNXAVEN-RBRLEXCSSA-N 550.640 4.175 30 40 KIEB CC(=O)Oc1c(I)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1I 409296972 VFCVDENFFAVWSJ-UHFFFAOYSA-N 652.024 4.484 30 40 KIEB COc1cc(/C=N\N2C(=O)CSC2=S)ccc1OCC(=O)Nc1ccc(Br)c(C)c1C 409326678 DFCWPVZGRSUGGM-AQHIEDMUSA-N 522.446 4.286 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1O[C@@H](C)C(=O)OC 1531347738 UISBPKWCGULSHA-UVCWBVMTSA-N 531.363 4.403 30 40 KIEB COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 8872063 FGXOGENSQQYPLK-RDRPBHBLSA-N 570.566 4.034 30 40 KIEB COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1 9375048 DWKMMYWPFPATSH-NRFANRHFSA-N 506.536 4.217 30 40 KIEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 59211835 TYCHYLIPHMEECH-WHEQGISXSA-N 537.569 4.125 30 40 KIEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1OC 98047918 WOKNCVJKDPEMTR-NDEPHWFRSA-N 544.604 4.407 30 40 KIEB CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)/C2=C/c1ccc(/C=C2/C(=O)[C@@]3(CS(=O)(=O)O)CC[C@H]2C3(C)C)cc1 100370145 HEAHZSUCFKFERC-GDLVRCQRSA-N 562.706 4.240 30 40 KIEB fda CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(OC)c(O)c1 100600156 VDEZNNIAKKOPBN-WTYVLRPYSA-N 537.609 4.359 30 40 KIEB C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 223167240 RIIBTGPLAPTVAU-SSEXGKCCSA-N 577.722 4.485 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 245229149 OLYCYHZFPVRZRF-RSAFXUEDSA-N 599.653 4.323 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(C#N)cc4)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC 408923484 FHNNQHFZUFUCBC-FJNIOPPGSA-N 595.677 4.266 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCc2ccccc2)c(OC)c1 408941252 CONRWNLEAHAPFJ-SGLJYYTGSA-N 639.105 4.448 30 40 KIEB NC(=O)COc1c(I)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1I 409307018 STVMZEDVRAIGSM-UHFFFAOYSA-N 656.262 4.400 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 409366350 QMNNSABNLSJUMT-UHFFFAOYSA-N 506.657 4.245 30 40 KIEB N#Cc1ccc(N2CCc3c(ncnc3Nc3ccc(C(=O)NCC(F)(F)F)cn3)C2)cc1C(F)(F)F 585672794 CXBCUQORASMDGV-UHFFFAOYSA-N 521.425 4.360 30 40 KIEB C[C@H](C(=O)Oc1ccc([C@H]2C3=C(N=C4C2=C(O)N(C)C(=O)N4C)c2ccccc2C3=O)cc1)N1C(=O)c2ccccc2C1=O 1261883 RPCRLTMKVRIATP-MWTRTKDXSA-N 588.576 4.147 30 40 KIEB C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)nc21 3623041 JJTBPWKMAWMBDS-UHFFFAOYSA-N 549.638 4.302 30 40 KIEB COCCN1C(=O)/C(=C/c2ccc(OCC(=O)OC)c(Br)c2)S/C1=N\c1ccccc1 8400488 XHNVCJUOQWWUKS-ZZSQQICMSA-N 505.390 4.251 30 40 KIEB COc1cccc([C@@H]2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2CCN2CCOCC2)c1 16807367 LVFDPTZSNNOSIV-HSZRJFAPSA-N 519.623 4.038 30 40 KIEB CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](CC(C)C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 59478078 GVDSFIDVXKSALL-MOLJLQBQSA-N 516.679 4.257 30 40 KIEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1OC 98047917 WOKNCVJKDPEMTR-MUUNZHRXSA-N 544.604 4.407 30 40 KIEB COc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(I)c(OCc4ccccc4C#N)c(OC)c3)C2=O)cc1 100345151 PGSOEWHGVDMPKU-SRZZPIQSSA-N 609.376 4.425 30 40 KIEB CCOc1cc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CC(C)C)cc(OCC)c1OCC 101161665 HGNDZAQNMKTZDA-MUGXBBEHSA-N 543.624 4.423 30 40 KIEB O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F 101311610 MOEURQOTKPFEOG-JLBSRVSVSA-N 517.829 4.086 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)nc1C 102881972 XPJNNJMRQLKXRW-YDJIHCHBSA-N 508.552 4.272 30 40 KIEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(OC)c2OC)cc1 102927452 TVSJPJPYWXABJN-SBXHHDGASA-N 505.571 4.201 30 40 KIEB O=[N+]([O-])c1ccc(N/N=C2\CCS(=O)(=O)c3ccc(F)cc32)c(S(=O)(=O)Nc2ccccc2Cl)c1 102982776 FMKZTVJRUYPIBF-JJIBRWJFSA-N 538.966 4.182 30 40 KIEB CC(=O)O[C@H]1C[C@H]2C(C)(C)[C@H](OC(C)=O)C[C@H](O)[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](c4ccoc4)C(=O)[C@@H]4O[C@@]43[C@]12C 118917210 PVCLMZBWMWIHKX-HKANMYLBSA-N 528.642 4.187 30 40 KIEB biogenic,in-vitro CCOc1cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)c(Br)cc1OCC(=O)OC 408964366 QZVPYXMFMLUNIH-VXLYETTFSA-N 521.389 4.300 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Cl)c(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccccc1 408987949 PXHQEKGJRDFKMM-HCWVEKLQSA-N 586.069 4.500 30 40 KIEB C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(C(=O)O)cc3)c(OC)c2)C1=O 409045299 GBXHPJKNSONSHW-WOJGMQOQSA-N 502.342 4.404 30 40 KIEB C=CCOc1c(Br)cc(/C=C2\SC(NC(=O)CCC)=C(C(=O)OCC)C2=O)cc1OC 409080825 OMJJDCIVJSCMFZ-VBKFSLOCSA-N 510.406 4.370 30 40 KIEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)c1OC(C)=O 409278488 DIFXXDZPUKUOQW-UHFFFAOYSA-N 509.154 4.046 30 40 KIEB NC(=O)COc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1I 409294769 BVRFDJJZAOUCRF-UHFFFAOYSA-N 564.339 4.161 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)O)c(OC)c1 409330613 BUYDXZNZXHTCAA-UONOGXRCSA-N 502.365 4.415 30 40 KIEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409363029 UEOGGKPSAPHATQ-HNNXBMFYSA-N 514.007 4.126 30 40 KIEB CCN(CC)S(=O)(=O)c1cccc(C(=O)/N=C2/N=C3C=CC(Br)=CN3Cc3ccccc32)c1 3167503 ZBWYIBGEUONKPA-SLEBQGDGSA-N 527.444 4.324 30 40 KIEB COc1cccc([C@@H]2C(C(=O)c3nc(-c4ccccc4)sc3C)=C(O)C(=O)N2CCN2CCOCC2)c1 8827520 RFIIABMFCWHOHB-XMMPIXPASA-N 519.623 4.038 30 40 KIEB CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(OCC)c(OCC)cc1Br 32506283 OSFXXAIZIDMHPB-JPONUYRWSA-N 519.483 4.038 30 40 KIEB C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1ccc(C)cc1 33563551 YPXOEAWSVXHLNV-UHFFFAOYSA-N 500.422 4.196 30 40 KIEB Cc1cc(C)nc(N/C(=N\C(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)Nc2ccccc2)n1 95532317 JQFCAJKLHWSLPT-CCDWMCETSA-N 524.625 4.287 30 40 KIEB Cc1cc(Br)c(Nc2nc(N/N=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)nc(N3CCOCC3)n2)cc1Cl 101055994 WKRSSXFHDZOGEQ-VROXFSQNSA-N 608.797 4.144 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 101301195 BFLOKJRZUWQEFT-JREIPVMGSA-N 550.102 4.077 30 40 KIEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(OCc3ccccc3)cc2)cc1OC 101317628 XLFSPUCRNYNLFJ-LWPSNFBMSA-N 552.674 4.127 30 40 KIEB CCCCCCCC/C=C/CCCCCCCC(=O)OCCOC[C@H](OCCO)[C@@H]1OC[C@H](OCCO)[C@@H]1OCCO 109565247 HDTIFOGXOGLRCB-KVYLUDJASA-N 604.822 4.115 30 40 KIEB in-man COC(=O)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)n(-c3ccccc3C)c2=O)cc1 150471253 QTQFJKIKMTYVTH-RRSIIFIHSA-N 654.792 4.431 30 40 KIEB C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 223325376 SSFFHRJJKSTVBA-LJAQVGFWSA-N 531.678 4.132 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1OC 408760328 WTFWJYNPJJYESX-OQLLNIDSSA-N 548.187 4.207 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4ccc(OCc5ccc(C#N)cc5)cc4)c(=O)n32)cc1OCC 408933498 BBNZYKJWUSUGMG-BCQKFBGJSA-N 595.677 4.266 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCC)c(Br)c1 408948029 KBSABKSJQSVNMN-XMJORCLOSA-N 670.355 4.131 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 408949040 LHDIUWJLULCNTM-MEHWDXGOSA-N 698.527 4.457 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc3c(c2)OCO3)c(Br)c1 408959333 ZGRITFKGQTZZEB-VZPVJQIRSA-N 697.539 4.277 30 40 KIEB CCOC(=O)COc1ccc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409322427 XBFRDHRFWFGTPB-AWEZNQCLSA-N 531.363 4.405 30 40 KIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCc1ccc2c(c1)OCO2 409353918 UQZLFTYUIUOILN-UHFFFAOYSA-N 585.354 4.295 30 40 KIEB Cc1c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)cnn1-c1ccccc1 8834999 XKXPLZLCYJMHJN-RUZDIDTESA-N 521.017 4.135 30 40 KIEB CCOc1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccccc3Cl)c(=O)n2-c2ccccc2)cc1 13811445 FFQMFJYXZGVCEG-ILMMHNRGSA-N 501.995 4.093 30 40 KIEB CCCCN1C(=O)[C@@]2(/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN(C)C)c2ccccc21 102894158 MVEKFOCAFCVIOU-YCRBRLKKSA-N 501.583 4.107 30 40 KIEB C=CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(C)cc1)C(C(=O)OCC)=C(C)N=2 408835706 XUAMOKFFACVASE-DLBLZJNESA-N 509.027 4.325 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCc2ccccc2C#N)c(OC)c1 408940884 CMHXCUZTONBYMG-OCAWQVEHSA-N 708.566 4.429 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(OCc2ccc3c(c2)OCO3)c(OC)c1 408949650 LRVRWFQJFRRRML-XRQLLGRJSA-N 774.565 4.128 30 40 KIEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(OC)c(O)cc2Br)C1=O 409053571 MYOPSNGCVCKGJA-ZDLGFXPLSA-N 518.385 4.333 30 40 KIEB CCCN1C(=O)/C(=C/c2ccc(OCc3ccccc3C#N)c(I)c2)NC1=S 409082528 QDOLHWLVHFXDEE-WQRHYEAKSA-N 503.365 4.209 30 40 KIEB C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O 409153266 MLAQGXOSWXLUIR-DJKKODMXSA-N 517.357 4.418 30 40 KIEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCc1ccccc1C#N 409359944 OMHOSZZPAZZVOR-UHFFFAOYSA-N 505.328 4.206 30 40 KIEB COc1ccc2[nH]c(=O)c([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C/c3ccc4c(c3)OCCO4)C5=O)cc2c1 1081803276 PURAYRSECVKSTK-SXPOYZCRSA-N 523.497 4.365 30 40 KIEB COc1ccc2[nH]c3c(=O)n(/N=C/c4ccc(OC)c(CN5CCN(c6ccccc6OC)CC5)c4)cnc3c2c1 1275231 ZYRHNTUGEYKXTB-DPNNOFEESA-N 552.635 4.108 30 40 KIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 9302132 JZYFGEBHPSMOOP-XMMPIXPASA-N 512.603 4.031 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C 102535917 DSUBWNSISCQMPO-SELCWUDQSA-N 511.487 4.302 30 40 KIEB O=C1N/C(=N/c2cccc(Cl)c2Cl)S/C1=C\[C@@H]1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O 103779223 WGYMPODRQBAXAO-ZEVOCZHWSA-N 525.826 4.445 30 40 KIEB Cc1ccc(S(=O)(=O)NN=C2[C@H]3CC=CC[C@@H]3C(=NNS(=O)(=O)c3ccc(C)cc3)[C@@H]3CC=CC[C@@H]23)cc1 104222642 JWLBJYRHQFHKIF-POYMRFPPSA-N 552.722 4.451 30 40 KIEB COC(=O)C1=C(C)N(c2ccccc2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3cccc(Cl)c3)o2)C1=O 408871645 ICMUJRVYVQVTQW-HYARGMPZSA-N 519.941 4.065 30 40 KIEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1Br 409013266 UAWFXDWKNLAKON-CJLVFECKSA-N 542.455 4.399 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OCC(N)=O)cc1Br 409323096 NBRSNJBRQXZDGI-UHFFFAOYSA-N 566.250 4.019 30 40 KIEB N#Cc1ccccc1COc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1Br 409374039 YBYIFRKIQDJOMX-VXLYETTFSA-N 506.312 4.155 30 40 KIEB N#Cc1ccc(NC(=O)[C@H](OC(=O)c2ccc(Cl)cc2)[C@@H](OC(=O)c2ccc(Cl)cc2)C(=O)O)cc1 409379721 ZQNWYEURXSHKCZ-NHCUHLMSSA-N 527.316 4.339 30 40 KIEB CCOc1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)O 1531326605 LPBHOSGFWVYHKK-DSKMXOTJSA-N 502.365 4.417 30 40 KIEB Cc1ccc(CNC(=O)Cc2ccc(-n3c(=O)c4sccc4n(Cc4ccc(C#N)cc4)c3=O)cc2)cc1 2690026 FTPARTXZLQHERB-UHFFFAOYSA-N 520.614 4.301 30 40 KIEB CCCN(CCC)S(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc(S(=O)(=O)N(CCC)CCC)cc1[N+](=O)[O-])C2=NO 8397643 ORMKPTGMLMXWTK-UHFFFAOYSA-N 611.699 4.331 30 40 KIEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(OCc2ccccc2)cc1)c1cccs1 8440894 GSFJEDRKHAJXGU-VWLOTQADSA-N 504.608 4.238 30 40 KIEB CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)c1 20292407 ANFDXOOOXVWVFV-PIKZIKFNSA-N 534.653 4.490 30 40 KIEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2cccnc2)cc1 102897531 AOKLAPHTNLBCGV-YDJIHCHBSA-N 507.568 4.438 30 40 KIEB CN1C(=O)C(=Cc2cc(Br)c(OCc3ccccc3C#N)c(Br)c2)C(=O)N(C)C1=S 103856180 WUWHCIBFMGSOAX-UHFFFAOYSA-N 549.244 4.261 30 40 KIEB C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)c(OCC#C)c1 408829101 NZYHSIUDVUDZJW-NLZIUFDSSA-N 601.002 4.018 30 40 KIEB C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1I 408981525 BOXCMVJCSQCBRC-ATVHPVEESA-N 502.308 4.085 30 40 KIEB C#CCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC)cc1)C(C(=O)OC(C)C)=C(C)N=2 409038789 PKFAZYYNZYZHFG-MKWGYRPRSA-N 595.515 4.360 30 40 KIEB O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(I)cc3)C(=O)[C@@H]12 994123 MOILQCCJUZXKKN-YCIYHOANSA-N 505.311 4.041 30 40 KIEB biogenic C=CCOc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 8441331 YUGIAUUCTWRLSM-SANMLTNESA-N 502.567 4.298 30 40 KIEB CC(C)(C)c1nn2cnnc2n(/N=C/c2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)c1=O 97947530 RVZBDTRAHJDNKU-KBKYJPHKSA-N 529.782 4.101 30 40 KIEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@H]3c3cccnc3)sc2c1 102891009 OYKMJPCHXVXYEX-HOGKFDNTSA-N 501.520 4.097 30 40 KIEB CCOc1ccc(-c2nnc(S)n2/N=C/c2cc(I)cc(I)c2O)cc1 102925085 LKBXSHKRMKNOTI-AWQFTUOYSA-N 592.200 4.430 30 40 KIEB N#C/C(C(=O)N1CCCCC1)=c1/s/c(=C/c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)c(=O)n1-c1ccccc1C(F)(F)F 150579315 FBDNCNYSIXJESE-PPRXVEOUSA-N 638.653 4.283 30 40 KIEB C=CCn1c(SCC(=O)Nc2cccc(I)c2)nnc1-c1ccc(OC)cc1 408599961 PRMATQJTDMIUNX-UHFFFAOYSA-N 506.369 4.475 30 40 KIEB COc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)c(Br)cc1OCC#N 408846022 IDFMYESJNDYLAV-YRNVUSSQSA-N 541.210 4.498 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccccc3C#N)c(=O)n2[C@H]1c1ccccc1 408927840 SBWPAYPPXATFEE-ASZNLBCTSA-N 535.625 4.249 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C/N[C@@H](CCSC)c3nc(C4CC4)no3)C(=O)C[C@H]1C)C2=O 1547139373 OXABEHINMGPMGX-MNMFZUGWSA-N 562.044 4.077 30 40 KIEB COc1cc(/C=N/NC(=S)Nc2ccc(Cl)c(Cl)c2)ccc1OCC(=O)N1C[C@H](C)O[C@@H](C)C1 13101864 APRFYKZIAPMHAT-OMLPFEGRSA-N 525.458 4.337 30 40 KIEB C=CCOc1ccc(/C=C2/SC(=O)N(CN3CCN(c4ccc(C(=O)OCC)cc4)CC3)C2=O)cc1 20266026 IJYQBGRIHVELIN-HKOYGPOVSA-N 507.612 4.244 30 40 KIEB COc1cccc(NC(=O)C[C@@H]2S/C(=N/S(=O)(=O)c3ccccc3)N(C3CCCCC3)C2=O)c1 33388970 LLTPKCUCDUNQRH-LRJXLTTPSA-N 501.630 4.045 30 40 KIEB C=CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1OCC 100241351 MJNNFXHVGZUPJG-PDGQHHTCSA-N 562.360 4.320 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 101304327 QSTSVKQDVFYMAS-QSFANIELSA-N 564.129 4.073 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F 101308621 DNXZAJGVJWRRRA-SPDZBJPFSA-N 583.654 4.443 30 40 KIEB C#CCOc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@H](c1ccccc1OC)C(C(=O)N(CC)CC)=C(C)N=2 101528653 HQGLFJJGACNYQF-JUNLCRQGSA-N 565.695 4.277 30 40 KIEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)cc1OC 408723601 XQIXTSABHPOZFT-OVCLIPMQSA-N 554.793 4.349 30 40 KIEB C#CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc(I)cc1OC 408935483 FQIOTBAMGLSGGT-RISWYLRJSA-N 672.541 4.211 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)ccc1O 409001615 WUDRJUUAYCUEOT-KJANZVAVSA-N 522.626 4.370 30 40 KIEB CCOC(=O)C1=C(Nc2ccc(OCC)cc2)S/C(=C\c2cn(CC(=O)NCCOC)c3ccccc23)C1=O 409126635 LWMXQBRSQTVFFI-JLPGSUDCSA-N 549.649 4.346 30 40 KIEB CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)C1=O 409128343 IDCAVYAXUCNKTF-JLPGSUDCSA-N 531.634 4.352 30 40 KIEB CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)ccc1O[C@@H](C)C(=O)O 409275067 HSKZYSJHMGFSFV-AWEZNQCLSA-N 502.365 4.415 30 40 KIEB O=C(COc1ccc(Br)cc1C=Nn1c(O)nc2ccccc2c1=O)Nc1ccc(Cl)cc1 409341134 CXORSDSBCBGSIR-UHFFFAOYSA-N 527.762 4.418 30 40 KIEB CCCCCCCCCCCC(=O)O[C@]12C[C@H](C)[C@@]34C=C(C)[C@H](O)[C@]3(O)[C@@H](O)C(CO)=C[C@@H](C4=O)[C@H]1C2(C)C 504623832 FEZDDYPHEHMXLF-QNRDKGGDSA-N 546.745 4.402 30 40 KIEB biogenic COc1cc(NC2=C(Cl)C(=O)C(Nc3cc(OC)c(OC)c(OC)c3)=C(Cl)C2=O)cc(OC)c1OC 1755228 UPWRSUZTVZATDJ-UHFFFAOYSA-N 539.368 4.315 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@H]1c1ccccc1OC 4638455 ZWLWMIMAYKQTEE-QGUKFAFCSA-N 519.594 4.418 30 40 KIEB C=CCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1 8834127 CBHIJCKGOVCQEF-CFDZAGTRSA-N 509.403 4.011 30 40 KIEB CC1(C)Cc2c(C#N)c(SCC(=O)NC(c3ccccc3)c3ccccc3)nc(N3CCNCC3)c2CO1 9476713 PPICQKXAIDXKPB-UHFFFAOYSA-N 527.694 4.212 30 40 KIEB COc1ccc(NC(=O)C[C@H]2S/C(=N/S(=O)(=O)c3ccccc3)N(C3CCCCC3)C2=O)cc1 33625472 IARSUJXGFYKJTN-JXDROGBKSA-N 501.630 4.045 30 40 KIEB Cc1ccc(Cl)cc1N1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 101303612 PKYKWJSORXAJKI-IWLNQQTBSA-N 564.129 4.386 30 40 KIEB COc1cc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC 102707492 BENKEIJYSHUDDQ-NHFXJNLRSA-N 529.343 4.398 30 40 KIEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 102865165 RFVIDBFYTGHJGZ-NHFXJNLRSA-N 508.552 4.272 30 40 KIEB C/C(=C/C(=O)C[C@H](C)C(=O)O)[C@@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O 299817581 JGWQYLZHPPFHEH-GJYDLAHQSA-N 512.643 4.260 30 40 KIEB biogenic,in-vitro C=CCN1C(=O)/C(=C/c2cc(OCC)c(OCc3ccccc3F)cc2Br)C(=O)NC1=S 408903196 VMHQOYWRLYQAHC-MHWRWJLKSA-N 519.392 4.379 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)c(OCc2ccc(C#N)cc2)c([N+](=O)[O-])c1 408956566 RMCDDFVUILQTFT-XOBQIWCOSA-N 723.537 4.328 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3c(O)ccc4c(C)cc(=O)oc34)C[C@H]1C)C2=O 604405975 VJBXBCIRRKUZOH-RYZVSIALSA-N 511.914 4.396 30 40 KIEB biogenic CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OCC)c(O[C@H](C)C(=O)O)c([N+](=O)[O-])c1 1531231763 WILZUIWNPOLVPS-CJCQAYSXSA-N 547.362 4.153 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)N2CCOCC2)c(I)c1 1531326827 WAHMEPKWEIOLMA-WBBAFLOHSA-N 653.315 4.397 30 40 KIEB COc1cc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCc1cccc2ccccc12 102466798 IOKCWLKXUXYAOI-RUMWWMSVSA-N 554.651 4.337 30 40 KIEB Cn1cnnc1Sc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2C[C@@]3(C)C[C@H]2CC3(C)C)cc1[N+](=O)[O-] 103763713 GKOBKXGLZJFRBB-LXCQGBDJSA-N 600.683 4.428 30 40 KIEB COc1c(I)cc(I)cc1C=C1C(=O)c2ccccc2C1=O 227149319 BHQZXWOQXSFDQU-UHFFFAOYSA-N 516.072 4.367 30 40 KIEB CN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)O)c(I)c2)S/C1=N/c1ccc(C(=O)O)cc1 408787802 GNCVXOBKDAWUEQ-ZARUCZDRSA-N 617.215 4.449 30 40 KIEB O=C(COc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-])N1CCOCC1 409277681 BPVQHKMQZXOGCJ-UHFFFAOYSA-N 587.976 4.491 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O[C@H](C)C(=O)O 409325956 DRXQUPOWSBQWLF-ZIAGYGMSSA-N 502.365 4.415 30 40 KIEB C=CCNC(=S)N1CCN([C@@H]2c3cccc4cccc(c34)[C@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1 20057157 KGGARYKKQPKCEC-JWQCQUIFSA-N 527.115 4.246 30 40 KIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(Br)cc1 53319243 SVXUQQAXKUGXAN-OAQYLSRUSA-N 532.435 4.101 30 40 KIEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F 101311606 SKQQWZRODFLGQZ-LHUFXSHWSA-N 517.829 4.086 30 40 KIEB COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)N2CCC(C(N)=O)CC2)cc(OC)c1OC 101993704 BNTHKZPDLMPHHD-LJAQVGFWSA-N 576.694 4.053 30 40 KIEB O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N/N=C/c1cc(Br)cc(Br)c1O 102246535 ZDEUSLBIQLCXKL-KEBDBYFISA-N 548.213 4.056 30 40 KIEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(CC)CC)ccc1O 102929697 RPEUHWPKDKMHCQ-PLWHFILJSA-N 508.615 4.268 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OS(=O)(=O)c5ccc([N+](=O)[O-])cc5)cc4)c(=O)n32)cc1 408849632 XHJBMYUZXVYLSN-CVXGXVHTSA-N 661.714 4.039 30 40 KIEB C[C@H](Oc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1I)C(=O)O 1531383358 GTBNJNZFADIHKH-IXORVSQSSA-N 539.329 4.402 30 40 KIEB CCOc1ccccc1/C=c1/s/c(=C(/C#N)C(=O)Nc2ccccc2Cl)n(-c2ccccc2)c1=O 2411470 ZAPCNTKHNWHWTH-STKYBHCSSA-N 501.995 4.093 30 40 KIEB COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=S)Nc3cccc(C#N)c3)n(C)n2)cc1OC 8635528 VYTFACVUNAYDEF-PMOQBDJRSA-N 516.671 4.140 30 40 KIEB biogenic,in-vitro C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)cc1OCC 20391884 REXBWTKKAGPXPF-QYBDOPJKSA-N 506.599 4.113 30 40 KIEB CCOc1ccc(/C=N\Nc2nc(Nc3ccc(C)cc3Br)nc(N3CCOCC3)n2)cc1OC 100066534 XWAFYXVXVQLLGC-YSMPRRRNSA-N 542.438 4.376 30 40 KIEB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)cc2)nn1 102060780 TZHJIBMLYPXIDT-ZDUSSCGKSA-N 592.343 4.260 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCc2ccc(C(=O)O)cc2)c(OC)c1 408957085 SCLRXKXFHFSCAW-STZNVWQGSA-N 683.114 4.146 30 40 KIEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCC(=O)O 409297110 JXCQDQQKWJENHM-UHFFFAOYSA-N 559.598 4.238 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCc1ccccc1C#N 409407315 TUCBHDYIRUDNMK-FLBGIQCYSA-N 520.383 4.439 30 40 KIEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCc1cccc(C)c1 409408227 WZKJENPLFGYEJM-YHDSQAASSA-N 542.373 4.328 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)[C@@H]1c1ccsc1 524729088 CDGVWDOMVYEKNL-UFRGMACGSA-N 529.998 4.430 30 40 KIEB biogenic COc1ccc([C@H]2N(/C(C)=N\S(=O)(=O)c3ccc(C)cc3)CCN2S(=O)(=O)c2ccc(C)cc2)cc1 10078469 VPTRJBRZUFALGC-AOKLHHCESA-N 527.668 4.124 30 40 KIEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc2c(cc1Br)OCO2 97939700 BBVHITNCPLTGQS-PCFDJQJPSA-N 566.470 4.087 30 40 KIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(OC)cc2)cc1 102517176 WWJRUUCIZCJCGS-NHFXJNLRSA-N 508.552 4.272 30 40 KIEB COc1cc(C(=O)/N=C2\N=C3C=CC(I)=CN3Cc3ccccc32)cc(OC)c1OC 102942020 PSZLFTJZWCLICJ-ROMGYVFFSA-N 529.334 4.360 30 40 KIEB CCOc1ccccc1/N=C1/S[C@@H](CC(=O)Nc2cc(OC)ccc2OC)C(=O)N1C[C@@H]1CCCO1 102961539 JKSHDVCCBXCSMZ-VAPRLZSCSA-N 513.616 4.242 30 40 KIEB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(I)c(OCC#N)c(OC)c3)S2)cc1 408784748 XETNFRDSRGTGCI-CNEDASOKSA-N 521.380 4.364 30 40 KIEB C#CCn1c(C)c(/C=c2\sc3n(c2=O)[C@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)c2ccccc21 408821045 BUWMWABFAHTRAJ-GTWFGUSFSA-N 530.049 4.348 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(I)c3OCC#N)c(=O)n2[C@H]1c1ccc(OCC)cc1 408834800 LZUAMFSAMYTMSB-VZIOXZNFSA-N 708.372 4.466 30 40 KIEB C=CCN1C(=O)/C(=C/c2cc(OC)c(OCc3ccc(I)cc3)cc2Br)C(=O)NC1=S 408903728 XQCLVZNFEHHYAF-CXUHLZMHSA-N 613.271 4.454 30 40 KIEB CCOC(=O)[C@H](C)Oc1c(OCC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c1Br 409403681 AOBVPCHOCBTJED-UCQBOQSVSA-N 584.261 4.082 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc4c(c3)nc3n4CCOC3)C[C@H]1C)C2=O 604404923 JHGMTOLISMZQSB-SRGMZFCMSA-N 509.946 4.156 30 40 KIEB biogenic COc1ccc(CCNC(=O)c2c(N)n(/N=C/c3ccc(OC)c(OC)c3)c3nc4ccccc4nc23)cc1 2254212 AICIZHOIHHQWHU-VTNSRFBWSA-N 524.581 4.047 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 2771883 RSYKMFIVHMADEJ-FYSMJZIKSA-N 513.612 4.325 30 40 KIEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)cc1OCC 20546707 JLXAZSSBNKIDPK-SANMLTNESA-N 524.614 4.175 30 40 KIEB COc1ccc(/C=N/N(CCOC(=O)c2cccc3ccccc23)C2=NS(=O)(=O)c3ccccc32)cc1 59417252 LSWCHEQDXDIPKV-VUTHCHCSSA-N 513.575 4.490 30 40 KIEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC 97967639 YRIQQAYECBCLFL-GDLZYMKVSA-N 580.678 4.336 30 40 KIEB COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc(Br)c1OCC(=O)O 100947910 PTONHMUFVNRVMW-VULFUBBASA-N 556.421 4.286 30 40 KIEB CCN1C(=O)/C(=C/c2cccc(I)c2F)S/C1=N/S(=O)(=O)c1ccc(C)cc1 100973584 HIYWDOWFSOBAFA-OOFJHGLJSA-N 530.384 4.420 30 40 KIEB C=CCn1c(C)c(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)c2ccccc21 408943198 YLWYADOXQVYNEP-VBSNSAIWSA-N 557.672 4.265 30 40 KIEB NC(=O)COc1c(Cl)cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409281592 DZIKWIBSMCNBBT-UHFFFAOYSA-N 545.861 4.390 30 40 KIEB CCOc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1I 409292994 WEHRTUCBRWTLAN-UHFFFAOYSA-N 512.145 4.353 30 40 KIEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1OCC(=O)O 409403044 KKZZIYUDUYNBBV-UHFFFAOYSA-N 555.328 4.022 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2cccnc2)nc1C 703183 LYXXDKABFSOECZ-ZUOKHONESA-N 505.552 4.130 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(OC)c(OC)cc1OC 2073028 YWUJJPJXZVCFJY-CRYYWNKWSA-N 523.582 4.264 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@H]2c2ccc(O)c(OC)c2)nc1C 97956856 NSMXJCXTUSGZAJ-HXUWFJFHSA-N 524.551 4.052 30 40 KIEB O=C(C[C@H]1SC(N2CCOCC2)=NC1=O)Nc1ccccc1SC(F)(F)C(F)(F)C(F)(F)F 101253890 BEVMUMQMJHAOAL-GFCCVEGCSA-N 519.464 4.228 30 40 KIEB COc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC 102883450 UVWNLYFYLWFGRM-TXTDGAROSA-N 552.668 4.191 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 112264328 LWXOQEXJYXAUHU-UHFFFAOYSA-N 520.398 4.130 30 40 KIEB CCOC(=O)c1sc(N/C=C2\C(=O)NC(=O)N(c3cc(C)c(Br)cc3C)C2=O)c(C#N)c1C 408526501 CGDILVLTGOGGGH-NTEUORMPSA-N 531.388 4.063 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1[C@H](C)NC(=O)c1ccccc1F 408596967 XDRVGKRQDQLTAD-INIZCTEOSA-N 511.579 4.002 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCC(=O)OC 408773879 MTQZSSQDZGHCPF-LICLKQGHSA-N 533.762 4.049 30 40 KIEB Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c3ccccc32)cc1 408866005 CZXMZHCKFKUYCN-YWWKKVLESA-N 553.618 4.339 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)c(OCc2ccc(C#N)cc2)c(OC)c1 408942046 DIFIZZOZWMVZGZ-COVLJQAWSA-N 708.566 4.429 30 40 KIEB C#CCN1C(=O)S/C(=C/c2cc(OC)c(OCC(=O)Nc3ccccc3)cc2Br)C1=O 409038610 AFANYYFMMVPCRP-YBFXNURJSA-N 501.358 4.145 30 40 KIEB COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c2ccccc21 409222234 CBROUXVQBYIQGZ-CYVGYZGUSA-N 628.641 4.337 30 40 KIEB COC(=O)COc1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409296045 GUPJPNCKKRJZKO-UHFFFAOYSA-N 528.477 4.161 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1 1531282328 NWWAXWDHCCDRCV-JBCPZZPVSA-N 651.312 4.463 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(=O)N2CCOCC2)c(OC)c1 1531309969 GGKVLUAYVKNXMG-ZJIVOUCISA-N 591.890 4.454 30 40 KIEB NC1=C(c2nc3ccccc3s2)C(=O)CN1c1ccc(C(=O)OCC(=O)NCCc2ccc(Cl)cc2)cc1 3358223 YXKUHBXVVMUOCR-UHFFFAOYSA-N 547.036 4.182 30 40 KIEB COc1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)cc(Br)c1OCc1ccccc1 12418896 LNPPVFMHLSBIGT-UVHMKAGCSA-N 516.371 4.248 30 40 KIEB CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C(O)C(=O)N1CCCN1CCOCC1 20358275 NZZWDPCWHCNZPC-AREMUKBSSA-N 508.615 4.173 30 40 KIEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1C 97955651 RBJHXGFGYCNGBS-DEOSSOPVSA-N 549.580 4.008 30 40 KIEB COc1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OC 102496318 YOGNMQHECKNBQW-MOBKVPTQSA-N 526.387 4.175 30 40 KIEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)cc1OCC 408826586 HJSWZFXSWSHEOI-RNHBDSLOSA-N 591.007 4.405 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(OC)c(OCc2ccccc2C#N)cc1Br 408939774 BPGHDTLWTZNSLV-CVONLVKNSA-N 708.566 4.429 30 40 KIEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)cc1OCC 408957360 STOIGWGMOXLBDG-SUAMDDGLSA-N 625.541 4.369 30 40 KIEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)c(Br)c3)S2)cc1C 409381279 SPRXWGAQIQOLJX-BKUYFWCQSA-N 530.444 4.195 30 40 KIEB O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3I)C(=O)[C@@H]12 3190561 YQOQYFOESPMMKB-YCIYHOANSA-N 505.311 4.041 30 40 KIEB biogenic C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 9044564 JHYODUVFSBOVBM-CZNAVJSXSA-N 504.627 4.303 30 40 KIEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]3c2ccc(C(F)(F)F)cc2)cc1OC 18200434 NFSYKTFBSDOVIA-XOBRGWDASA-N 513.472 4.057 30 40 KIEB Cc1c(/N=C/c2cc(I)cc(I)c2O)c(=O)n(-c2ccccc2)n1C 100535315 OENYFGRDLPQJKF-UFFVCSGVSA-N 559.145 4.150 30 40 KIEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1C 102859662 QDPHSZKPLXACIE-NXLSWJSLSA-N 513.587 4.268 30 40 KIEB COc1ccccc1N/N=C1\C(=O)N(c2ccccc2)C(=S)N(c2ccc(I)cc2)C1=O 104142281 SXSDAWBYZQOQRP-LHLOQNFPSA-N 556.385 4.433 30 40 KIEB N#Cc1c(NC(=O)CSC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)sc2c1CCN(Cc1ccccc1)C2 113480341 AEAYMLYARJCFRZ-SFTDATJTSA-N 575.785 4.416 30 40 KIEB COC(=O)C1=C(C)N(c2ccc(Br)cc2)/C(=C/c2ccc(CNS(=O)(=O)c3ccccc3)o2)C1=O 408826602 HLJSIGLCBYRKGO-HYARGMPZSA-N 557.422 4.398 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OCC#N)c(=O)n2[C@H]1c1ccccc1OC(C)C 408938213 KZZANCKYTQZCNP-GJFKPFFXSA-N 552.052 4.141 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OCC#N)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 409042555 YIPDBPFCOYFVMP-RISWYLRJSA-N 626.529 4.259 30 40 KIEB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1OCC(=O)Nc1ccccc1F 409400076 OKBFXFJCPXZRBA-XKZIYDEJSA-N 563.538 4.053 30 40 KIEB O=C(Oc1c(Br)cc(Br)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc2c(c1)OCO2 409407779 HPINIYICSFZEIV-HKKFXGGESA-N 588.208 4.301 30 40 KIEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1c(OCC(N)=O)ccc2ccccc12 1531177927 OUTYVFBWWBFFTO-QDTIIGTASA-N 507.388 4.356 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@@H](C)C(=O)OC)c([N+](=O)[O-])c1 1531283109 FKXGVECEFLIGHF-JUCPORTRSA-N 561.389 4.241 30 40 KIEB COc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(Cc3ccco3)C3=C2C(=O)CC(C)(C)C3)cc1OC 2408879 LNSPLLDREKPIGX-XMMPIXPASA-N 506.477 4.013 30 40 KIEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCCO2 97952233 TUFWLYWOQDGOAV-QHCPKHFHSA-N 533.408 4.065 30 40 KIEB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 101315766 OLYCYHZFPVRZRF-ANDCKZICSA-N 599.653 4.323 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(O)cc2)nc1C 102541728 JIJXVTAWIGGRQO-YDJIHCHBSA-N 508.552 4.277 30 40 KIEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@@H]3c3ccc([N+](=O)[O-])cc3)cc2)c1 102734570 SASPNPZESNLNKF-CJJGVWJISA-N 515.566 4.466 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1 163676770 UZFMMCTVSOGDRS-JPAPTLSNSA-N 655.729 4.283 30 40 KIEB C[C@H](O[C@H]1OCCN(Cc2nc(=O)n(P(=O)(O)O)[nH]2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 306122905 BARDROPHSZEBKC-NXXCRTJYSA-N 614.411 4.366 30 40 KIEB in-vitro CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(Br)c1OC(=O)c1ccccc1 408887227 MXAYYPNRBLTNLA-BUVRLJJBSA-N 503.374 4.379 30 40 KIEB C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(I)c2)C1=O 409049459 WYJFZHUKQTYOOK-WOJGMQOQSA-N 520.304 4.448 30 40 KIEB Cc1ccc(S(=O)(=O)Oc2cccc(C3C4=C(CCCC4=O)N(CC(=O)O)C4=C3C(=O)CCC4)c2)cc1 409072603 WGBCJTMSEQSWIW-UHFFFAOYSA-N 521.591 4.261 30 40 KIEB CCOC(=O)COc1c(I)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC 409293146 WZHHCJXEDRCWBG-UHFFFAOYSA-N 614.234 4.159 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409355987 FVWKWUNUQZDGIA-OAHLLOKOSA-N 514.007 4.126 30 40 KIEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1O[C@@H](C)C(=O)O 1531382619 BRRIFYGGBLVBPV-FYDYWCEBSA-N 569.355 4.411 30 40 KIEB O=S(=O)(N=C1C=CC(=NS(=O)(=O)c2ccc(Br)cc2)C=C1)c1ccc(Br)cc1 2272748 MSNCLPXQMMCKRK-UHFFFAOYSA-N 544.246 4.297 30 40 KIEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OCC)CCN(C(C)C)C3)cc1 8881411 KFIMCHMUEXCSOA-UHFFFAOYSA-N 531.700 4.306 30 40 KIEB COc1cc([C@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2CCN(C)C)ccc1O 9312384 REBQALFTGPOHSV-MHZLTWQESA-N 516.594 4.428 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20233900 DKAIAXCSEUUSGD-XMMPIXPASA-N 515.006 4.048 30 40 KIEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@@H](C)NC(=O)c1ccccc1F 35147600 GHJIPQXUFLLREO-CQSZACIVSA-N 503.987 4.487 30 40 KIEB O=C1/C(=N\c2cccc(Br)c2)c2ccccc2N1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 226758691 LPSJDUKBMQJDIO-WCTVFOPTSA-N 533.426 4.421 30 40 KIEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cc(I)cc1OC 408834607 LKMPTRXEAIMOIH-LWUPDDLQSA-N 660.530 4.375 30 40 KIEB C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(I)c2)C(=O)NC1=S 408903017 NUGIJHJIOOQZCH-MHWRWJLKSA-N 538.794 4.336 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2ccc(I)cc2)o1 408942516 DTIDRGSXSNZOAE-MSNSGGQWSA-N 660.465 4.072 30 40 KIEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]12 409031066 GMPCZJMHHHDSDM-NWRHJRGESA-N 610.626 4.185 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3OCC#N)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 409033234 ODEZSJFIQSOTEH-KMBIYUNPSA-N 582.078 4.150 30 40 KIEB C=CCOc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@H](c1ccc(OCC(=O)OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2 409042614 YSCQPBOUEUYZLM-DTDQMKFYSA-N 642.730 4.467 30 40 KIEB COc1cc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc(I)c1OCc1ccccc1C#N 409108885 YPOUPRARTNCCBM-VCHYOVAHSA-N 580.425 4.426 30 40 KIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCc1cccc(C(=O)O)c1 409350601 UFTGEYYRHJIAIA-UHFFFAOYSA-N 538.354 4.423 30 40 KIEB C#CCOc1c(I)cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc1OCC 409390402 FGFOGGZKGQVEEN-NDENLUEZSA-N 530.387 4.089 30 40 KIEB O=C(Oc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1)c1cccc([N+](=O)[O-])c1 8872283 BMGXJIIMFGXJPG-TURZUDJPSA-N 530.589 4.426 30 40 KIEB Cc1cccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1C 101310814 JJFZFRFDAZSSMV-ZUZOSDLZSA-N 543.711 4.041 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2Cl)cc1 102518988 YLUIMXMPLIEYGA-HOGKFDNTSA-N 505.398 4.146 30 40 KIEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 102728217 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C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(O)c(OC)c2)nc1C 101277296 AHLVURCZDLLPPS-HOGKFDNTSA-N 550.589 4.452 30 40 KIEB CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2cc([N+](=O)[O-])ccc2N(CC)CC)C1 103764016 SZTGQXFLAKPSIR-FNVGFWRISA-N 603.702 4.064 30 40 KIEB C#CCn1c(C)c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 408821320 GDOYXKLSLPDAPK-OXWVMCNISA-N 539.657 4.093 30 40 KIEB COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C)c(C)c3)o2)C1=O 408865757 FFIKMDFPAURATJ-MFKUBSTISA-N 527.577 4.337 30 40 KIEB C#CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1Br 408985750 YIGPWSWWNATXBA-YBEGLDIGSA-N 532.188 4.452 30 40 KIEB C=CCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@H](c1cc(OC)ccc1OC)C(C(=O)N(CC)CC)=C(C)N=2 409095207 GTOJWSWRZWOFGU-QTTRZTASSA-N 626.573 4.448 30 40 KIEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)cc3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12 409096000 JJBLUMBKXYOIDL-HMXFMCBNSA-N 566.683 4.168 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)cc(OCC)c1OCC(=O)O 409192215 AAHYJGXGFVXRIN-HYARGMPZSA-N 566.607 4.127 30 40 KIEB C#CCOc1ccc2ccccc2c1/C=c1\sc2n(c1=O)[C@H](c1ccccc1OC)C(C(=O)N(CC)CC)=C(C)N=2 3770694 HQGLFJJGACNYQF-UXCHMGEPSA-N 565.695 4.277 30 40 KIEB CCc1ccc(S(=O)(=O)/N=C2/S[C@H](CC(=O)Nc3ccc(OC)cc3)C(=O)N2c2ccccc2)cc1 8834252 ZMXSXKWNSAOLCU-ZKZPFDSASA-N 523.636 4.480 30 40 KIEB CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 9014815 MRFJVKPIFHZUGA-JOCHJYFZSA-N 502.439 4.244 30 40 KIEB Cc1nn(CCC#N)c2c1[P@@](=Nc1ccc([N+](=O)[O-])cc1)(N1CCOCC1)N(C)C(c1ccccc1)=N2 12560277 BRPSASJDRRJJMY-QNGWXLTQSA-N 518.518 4.358 30 40 KIEB CCN(CC)c1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[N+](=O)[O-])c(O)c1 13527788 DAYJXDAZKYPQLF-PCLIKHOPSA-N 513.576 4.402 30 40 KIEB CCOc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCN2CCOCC2)ccc1O 97951688 MRIHMICCHALLSF-HHHXNRCGSA-N 538.641 4.045 30 40 KIEB C/C(=N/Nc1ncc(C(F)(F)F)cc1Cl)C1=NO[C@H]2C(=O)N(N(C)c3ncc(C(F)(F)F)cc3Cl)C(=O)[C@@H]12 100333392 GOIUNOMWUXHYAA-SIZVJHOBSA-N 584.264 4.400 30 40 KIEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(O)c(OCC)c2)cc1C 102928405 XGAXFLJPXPYLNP-TXTDGAROSA-N 552.668 4.422 30 40 KIEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O 150344945 STXSYZVNJGDNNR-FTXOLSSJSA-N 648.753 4.141 30 40 KIEB Cc1ccc(S(=O)(=O)OC[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]2OCO[C@H]2[C@@H](COS(=O)(=O)c2ccc(C)cc2)OS(=O)(=O)c2ccc(C)cc2)cc1 150621861 WUQHNEVIWGAPJW-WDKGQIBQSA-N 810.943 4.321 30 40 KIEB CNc1c(I)cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1I 408739863 BARJYHGIEWLSOO-QGMBQPNBSA-N 522.084 4.292 30 40 KIEB CCOC(=O)COc1c(I)cc(/C=C2\SC(NC(=O)c3ccccc3C)=C(C(=O)OCC)C2=O)cc1OC 409056543 MRHPFPNCPZAAQN-MOSHPQCFSA-N 651.475 4.412 30 40 KIEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c(OCC(N)=O)c([N+](=O)[O-])c2)cc1C(C)C 409280828 JZPMYYPDRRNGPV-UHFFFAOYSA-N 559.579 4.167 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@@H](C)C(=O)OC)cc1Br 409293560 YXLCKDOKYIIZFR-LBPRGKRZSA-N 567.234 4.315 30 40 KIEB CCOC(=O)COc1cc(N(C)C)ccc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409296309 SVASQZGYWBIYGA-UHFFFAOYSA-N 529.435 4.347 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(-n4cc(C(=O)O)cn4)cc3)C[C@H]1C)C2=O 604403899 CQMCVXGORZGMCE-SRGMZFCMSA-N 523.929 4.160 30 40 KIEB biogenic COc1ccc(CCN2C(=O)[C@H](CC(=O)Nc3ccccc3F)S/C2=N\c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 97982141 RDXYLDIMMMMZHT-MOWOTRKXSA-N 626.732 4.058 30 40 KIEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl 101316064 AOTMBIZSQATWAM-LHUFXSHWSA-N 550.283 4.436 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C 102526992 XTUZFWQTFITMNK-NHFXJNLRSA-N 537.550 4.480 30 40 KIEB COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 118918721 LGJGZAYJXOXHFV-TWSMAEFWSA-N 625.719 4.156 30 40 KIEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(I)c(OCC(=O)OC)c(OC)c3)S2)cc1 408764557 UOXVHDOIUGDWFA-WQRHYEAKSA-N 552.390 4.306 30 40 KIEB COc1cc(/C=C2\SC(=O)N(C)C2=O)cc(I)c1OCc1ccccc1C#N 408808885 FVQNKHPEMRNSCO-MFOYZWKCSA-N 506.321 4.417 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)c(OCc2ccccc2C#N)c([N+](=O)[O-])c1 408950623 MKGJXZJKMQCSCJ-MLRYTHHKSA-N 723.537 4.328 30 40 KIEB N#Cc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c2ccccc21 409035434 JTWAYCCAWJNFOO-GVTFEGTPSA-N 590.639 4.148 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1O[C@H](C)C(=O)OC 409279818 IOQSVUKOJCWEKU-GFCCVEGCSA-N 537.208 4.306 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@H](C)C(=O)O)c([N+](=O)[O-])c1 409332583 HISYQSSUZIRBKV-CHWSQXEVSA-N 547.362 4.323 30 40 KIEB COc1cc(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCC(=O)Nc1ccccc1C 409351077 WDIZYJZOCHNPJF-UHFFFAOYSA-N 537.370 4.081 30 40 KIEB C/C=C(/C)C(=O)OC1=C(OC(=O)CCCCCCC)[C@H]2C(=C1C)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)CCC)C[C@]2(C)OC(C)=O 1560405189 HYUNIGGUEQLSIZ-FARFGGQFSA-N 648.746 4.402 30 40 KIEB Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)OCC#N)c4)o3)C(=O)NC2=S)cc1 2138366 LTCVSEJRMYXUAJ-CPNJWEJPSA-N 505.939 4.420 30 40 KIEB C#CCOc1ccc2ccccc2c1/C=c1\sc2n(c1=O)[C@@H](c1cccs1)C(C(=O)OCC)=C(C)N=2 2154814 VMZWLESAOCBJJV-ZDQFFALBSA-N 514.628 4.025 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Br)cc2)C(C(=O)OCC)=C(C)N=3)cc1 2185174 WBBZKISZFVXGIR-RNHBDSLOSA-N 539.451 4.126 30 40 KIEB CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC 97967567 SPRYHXOQWXMIND-GDLZYMKVSA-N 580.678 4.336 30 40 KIEB C#CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1I 150430006 SMEHUMDRPQENRE-VOMPUTFMSA-N 716.360 4.081 30 40 KIEB CCC[C@H](NC(=O)[C@H](C)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 217205302 YXZHQKCPKUEXRO-WFVFRLGRSA-N 557.732 4.401 30 40 KIEB COC(=O)C1=C(C)N=c2s/c(=C\c3c(OCC#N)ccc4ccccc34)c(=O)n2[C@H]1c1cc(Cl)ccc1OC 408951746 UYHNUNCTEPAZAU-RISWYLRJSA-N 560.031 4.126 30 40 KIEB COC(=O)COc1c(OC)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409293311 XUJAXHLNJDUDIO-UHFFFAOYSA-N 528.477 4.161 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCC(=O)OC 409311024 XVOOBDQCJRTRHZ-UHFFFAOYSA-N 522.783 4.208 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC#N)c([N+](=O)[O-])c1 1531332507 PQFVCQIQZNGZLW-XIXVAHAYSA-N 514.336 4.374 30 40 KIEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC 5918767 ZFARADKYOKIZTL-KCWXNJEJSA-N 564.679 4.498 30 40 KIEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cc1OC 20171209 IQXLVNDVKXAMNT-AREMUKBSSA-N 508.615 4.128 30 40 KIEB C=CCCCO[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 100025230 LVHVFVLYUFCEBW-KJSPXZFKSA-N 560.599 4.363 30 40 KIEB Cc1ccc(S(=O)(=O)N/N=C2\C[C@](C)(O)[C@@H](C(=O)OC(C)(C)C)[C@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C(=O)OC(C)(C)C)cc1 100236666 DOXZXPPIXLMYEL-CAJVWPIWSA-N 617.721 4.392 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(OC)cc1OC 100575874 XIKQUFBEBPQORZ-WHLCRQNOSA-N 537.609 4.272 30 40 KIEB CCOc1cc(Br)c(N2/C(=N\C(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OCC 101311316 RKKRWCVJRBIGPZ-TWESJDFESA-N 583.526 4.099 30 40 KIEB C/N=C1/S/C(=C\c2cc(I)c(OCc3cccc(C(=O)O)c3)c(OC)c2)C(=O)N1C 103845148 OURIWXRBCOGVSM-BIQZSBNKSA-N 538.363 4.109 30 40 KIEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 409125552 AWSUPQJDVAQBJO-FQEVSTJZSA-N 529.343 4.401 30 40 KIEB C#CCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1I 409143722 IHHVBYCGZDYFJZ-STZFKDTASA-N 729.334 4.419 30 40 KIEB Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(OCC(=O)O)cc1 409298365 WMVOXBVXBANMGH-UHFFFAOYSA-N 509.360 4.221 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1ccc(OCC(C)C)cc1)C2=O 524729185 HRPRIFZHWNTAJN-MWWFPHHBSA-N 636.101 4.224 30 40 KIEB biogenic CCCCN1C(=O)[C@]2(C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 9556887 NWNHIBARSQWAAV-ONOMSOESSA-N 504.583 4.144 30 40 KIEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1Cl)c1ccc(Br)cc1 20066062 NXNGIRRRXSYNBV-HXUWFJFHSA-N 505.796 4.013 30 40 KIEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(OCc3ccccc3)cc2)cc1OC 101317629 XLFSPUCRNYNLFJ-IRSPVSRYSA-N 552.674 4.127 30 40 KIEB CCOC(=O)c1ccc(COc2ccc(/C=N\N[C@H](O)COc3ccc([C@@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)cc2OCC)cc1 408947404 JEADMTNQOVNZKR-AJAREPQGSA-N 690.750 4.362 30 40 KIEB CCOC(=O)COc1c(I)cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OC 409211383 IXUBEFMCZSNRFI-HLNFITAXSA-N 546.427 4.331 30 40 KIEB O=C(COc1c(I)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I)Nc1cccc(F)c1 409401591 BKUCCBPMKJXFKP-MFRYECHYSA-N 685.231 4.193 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 19798601 GZEFCMIQEJLETH-QUGAMOGWSA-N 523.582 4.264 30 40 KIEB biogenic,in-vitro COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cn(CC#N)c5ccccc45)c(=O)n32)c1 33353921 BAXRLQKDUISPKH-HDFSHUSISA-N 559.651 4.361 30 40 KIEB COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Br)c2)c1C 53319392 IUIXWDFFSNBCAU-NRFANRHFSA-N 524.371 4.354 30 40 KIEB CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(OC(=O)C(C)C)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O 85898589 KJXZNSAFVKNDJQ-JSZNUZQESA-N 765.853 4.486 30 40 KIEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC 97969490 STCQVQGQKFBOOP-PBBNMVCDSA-N 564.679 4.498 30 40 KIEB C=CCn1c(=O)/c(=C2/SC(C)=C(C)N2CC)s/c1=C1/C(=O)N(c2ccccc2)N=C1Nc1ccccc1 100500045 LHWKQRMNYWJLRZ-YJZCZVOBSA-N 529.691 4.105 30 40 KIEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(OC)c2OC)cc1 102927448 TVSJPJPYWXABJN-NXLSWJSLSA-N 505.571 4.201 30 40 KIEB O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3Br)C(=O)[C@H]12 408729361 ZEKDZKBKJXAKEP-NFJKTXFASA-N 503.308 4.107 30 40 KIEB COc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Cl)NC2=O)cc(I)c1OCC(=O)O 408748559 FCUXSVHCOPABPG-GIDUJCDVSA-N 589.751 4.216 30 40 KIEB CCN1C(=O)/C(=C\c2ccc(OCC(=O)OC)c(Br)c2)S/C1=N\c1ccc(C(=O)O)cc1 409055432 BVQWJVDZDGLWCT-DLIIZKKJSA-N 519.373 4.323 30 40 KIEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC 409090603 MGXAFQRTDLEMIZ-ACJNQYEBSA-N 567.667 4.456 30 40 KIEB CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(=O)N1CCOCC1 409283375 PNXVFHNVSGRSGW-UHFFFAOYSA-N 591.890 4.454 30 40 KIEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(I)c1OCC(N)=O 409297354 KHYGJOKYFBYIOA-UHFFFAOYSA-N 574.419 4.194 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc(OC)c1O 409337337 UCMTWHUJSHTSJT-ZNRKBWGRSA-N 612.704 4.396 30 40 KIEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(I)cc1 409353594 NXWZKLAZJJDUMD-UHFFFAOYSA-N 536.395 4.387 30 40 KIEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2cccc(OC)c2OC)cc(OC)c1OC 18198627 CQEKMGNKUPUKKB-ZSEKCTLFSA-N 507.543 4.117 30 40 KIEB COc1ccc(NC(=O)C[C@H]2S/C(=N/S(=O)(=O)c3cccs3)N(C3CCCCC3)C2=O)cc1 36629341 ZPONXGMLERHZHI-RWUVGJFLSA-N 507.659 4.107 30 40 KIEB O=C1Nc2ccc(Br)cc2/C1=N\N=C\c1cc(Br)cc(Br)c1O 83330304 AERCYVVKNFCGQD-KPSZGOFPSA-N 501.960 4.455 30 40 KIEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC 102534041 XMALMOWLFVJKEW-MNOIWJKESA-N 564.679 4.342 30 40 KIEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)[C@H](C)CC)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 118918829 VLQKMOAVVQSJIR-ZALGGQRCSA-N 597.797 4.442 30 40 KIEB COC(=O)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)n(-c3cccc(C)c3)c2=O)cc1 150466527 JKNTZRCWRNUOSG-LAKWGBFESA-N 654.792 4.431 30 40 KIEB COc1cc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc(Br)c1OCc1ccccc1 408764656 SFTNLTYEPBXAOU-BVPHUKPHSA-N 507.384 4.424 30 40 KIEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1OC 408984152 ICMHQHPJRUCMLZ-GZTJUZNOSA-N 532.334 4.093 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC#N)c(I)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409041681 JBLFVUSCBNXBKB-RLFCKUQXSA-N 796.434 4.018 30 40 KIEB COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@@H](C)C(=O)O 409281688 NUAYDQOUAXTNIU-ZDUSSCGKSA-N 518.364 4.034 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(S(=O)(=O)NC(C)=O)cc2)o1 409313733 DAZTVNRWWQMHSP-UHFFFAOYSA-N 557.426 4.079 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Br)c(OC(C)=O)c(OC)c4)c(=O)n32)cc1 8445287 IULIVIYGSDALMH-LWUPDDLQSA-N 627.513 4.060 30 40 KIEB C/C(=N\Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)c1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1 13576091 ZCQNJMRVLCOJMK-CIEYKITHSA-N 530.677 4.368 30 40 KIEB COc1cc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCN2CCOCC2)ccc1O 97969953 UBSMKOYDURFCJK-LJAQVGFWSA-N 558.631 4.199 30 40 KIEB CC(C)CN(CC(C)C)c1ccc([N+](=O)[O-])cc1/C=N/c1ccc(N2CCOCC2)c(S(=O)(=O)N2CCOCC2)c1 100084541 JXDPAMPFHQIHPY-NDZAJKAJSA-N 587.743 4.321 30 40 KIEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2cccnc2)nc1C 101278525 UTBLCSGOODNBNN-YDJIHCHBSA-N 505.552 4.133 30 40 KIEB O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 103548042 KADHBVQSMPDVFG-LHIMOPHOSA-N 552.970 4.447 30 40 KIEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cccc1OC 408786561 KRLCBQFXQJXCCD-RBRLEXCSSA-N 567.667 4.456 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc(C)cc2)cc1 408953664 OVVLPYMLIZIHJF-LXGKMXDOSA-N 588.661 4.095 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)c(OC(C)C)c(I)c1 408957876 ULBUWSCVHZTXMP-OMYHWCJESA-N 778.382 4.204 30 40 KIEB C=CCOc1c(I)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc1OCC 409015132 YSVRLPTYBXRYLZ-PILJQMSFSA-N 531.368 4.243 30 40 KIEB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cc(Br)cc(Br)c3OCC#N)c2=O)=N1 409037771 NNWQEQCWZSICPG-PRWBYUBPSA-N 617.319 4.226 30 40 KIEB C#CCOc1c(Br)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC 409307116 REXTZXAQWWHWCP-UHFFFAOYSA-N 519.193 4.387 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Cl)ccc4O)c(=O)n32)cc1OCC 2121222 OARBFKWLJWIRKB-LWUPDDLQSA-N 555.052 4.121 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)c(OCC)c3)c(=O)n2[C@H]1c1ccc(F)cc1 2174126 GDJDOTNVJWNATR-AYTQJLEDSA-N 583.641 4.376 30 40 KIEB Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]3CON(C)[C@H]32)cc1 5518015 FEZZWXSEGZLVOO-MASCHLQQSA-N 509.624 4.115 30 40 KIEB C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](Cc5ccc(O)cc5)C(=O)OC)CC[C@]4(C)[C@H]3CC[C@@]21C 70669898 NJUFAUPMRRDVBN-CWEVVZGOSA-N 562.707 4.292 30 40 KIEB biogenic COc1ccccc1NS(=O)(=O)c1ccc(N/N=C(/C)c2ccc(-n3ccnc3)cc2)c([N+](=O)[O-])c1 96398880 GVWCBSSZKBLLPZ-ONUIUJJFSA-N 506.544 4.426 30 40 KIEB CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)c1 102647856 HRQHOSSIBMRYFD-JEPDFCTISA-N 534.653 4.333 30 40 KIEB Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(OCC#N)c(Br)c3)C2=O)cc1C 408846467 NNDFXCZBUGYQJJ-OVCLIPMQSA-N 533.176 4.397 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)cc(Br)c1OCC 408938042 AHLKJGMZQVPBJD-WPZFTOAKSA-N 670.355 4.131 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(C)n(-c2ccc(Cl)cc2)c1C 408939032 AXOBIMPNWOBMHR-OIRHUVTHSA-N 596.084 4.268 30 40 KIEB CCOc1cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1cccc(F)c1 408958541 WGEGPIOWNYWDCF-PJEGCRLUSA-N 636.677 4.324 30 40 KIEB Cc1ccc(SCCOc2cccc(/C=N/Nc3cc(N4CCOCC4)nc(N4CCOCC4)n3)c2)cc1 408969392 NBYMPBUQYQBSLJ-XHLNEMQHSA-N 534.686 4.075 30 40 KIEB C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)cc1OC 408971847 MKOYUUUDAXGDNC-ASSGYOTOSA-N 673.582 4.168 30 40 KIEB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(Cl)c(OCC#N)c(Cl)c3)c2=O)=N1 409040975 VIUPLVLIKCRNDA-CNSVBDKNSA-N 528.417 4.007 30 40 KIEB C#CCOc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1Br 409104963 HCAZJYHDHACXCJ-WOJGMQOQSA-N 547.203 4.063 30 40 KIEB C#CCOc1c(I)cc(/C=C2\SC(NC(=O)c3ccccc3)=NC2=O)cc1OCC 409136556 RTJWXJSHUNJJMT-AQTBWJFISA-N 532.359 4.102 30 40 KIEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccc([N+](=O)[O-])c3OCC(=O)O)cc12 409281168 NBROSQDIOHOMSP-UHFFFAOYSA-N 514.450 4.072 30 40 KIEB O=C(O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409290851 NLUOPSCCJXTHJT-UHFFFAOYSA-N 512.400 4.336 30 40 KIEB CCOc1c(I)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC 409300293 VVPIUMKOJNNEBD-UHFFFAOYSA-N 542.171 4.362 30 40 KIEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)c(Oc2ccc([N+](=O)[O-])cn2)c(Br)c1 409407614 UXAYKEVPYKEBSJ-GNTOHDJUSA-N 517.723 4.339 30 40 KIEB C[C](CC(=O)C[C@@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O 1560404633 YNYJHDXSNKOFKI-MALYSKTRSA-N 513.651 4.298 30 40 KIEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 1799856 QYYJPSYXOXCMMK-ZGOFBEGVSA-N 585.594 4.058 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccc(Br)o4)c(=O)n32)cc1OCC 100669570 IRWDBZHAKYISCB-POEBIKTISA-N 573.465 4.117 30 40 KIEB COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@@H](c2ccc([N+](=O)[O-])cc2)C(C#N)(C#N)[C@@H]1c1ccc(SC)cc1 100918189 CJDMIOOJPBVSTO-CEWLAPEOSA-N 507.524 4.006 30 40 KIEB O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccc(Br)c2)/C1=C(\O)c1cc2ccccc2o1 101101122 IDQFCLSUUORSRY-AYWGPLOBSA-N 525.399 4.339 30 40 KIEB CCOc1cc(Br)c(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OCC 101311268 FHMFRVAGQPMABU-FOJVISAISA-N 567.527 4.399 30 40 KIEB COc1cc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2CCN(C)C)ccc1O 102539574 WSLPWQLKQLQXJE-ONQGDUAMSA-N 516.594 4.272 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@H]2c2cccc(Cl)c2)nc1C 102866821 KEVWEQAOESWGPN-LFVOPCPISA-N 526.954 4.289 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OCC#N)ccc4ccccc34)c(=O)n2[C@H]1c1ccc(C)cc1 408832275 RUEMKLFNRRKVFI-CMISJSSVSA-N 523.614 4.162 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OCc2ccc(Cl)cc2)c1 408944971 HAFLMJWQBNEGEG-NJAOJLFESA-N 609.079 4.440 30 40 KIEB COC(=O)COc1cc(Br)c(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC 409103758 FQBRYGAOKHKWLF-LIMNOBDPSA-N 506.231 4.383 30 40 KIEB N=C(NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 644163938 ANAAWKCGELNJJW-MHZLTWQESA-N 673.679 4.169 30 40 KIEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1 8835031 JFJVGTQKELBCNX-HHHXNRCGSA-N 520.626 4.339 30 40 KIEB CCOCCCn1/c(=N/C(=O)/C=C/c2ccc(Cl)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 11690837 MOBAVCCIFSOHQW-HIKGAFITSA-N 501.974 4.050 30 40 KIEB N#CC(/C(O)=N/c1ccc(Cl)cc1)=c1/s/c(=C/c2cccc([N+](=O)[O-])c2)c(=O)n1-c1ccccc1 13661788 UBEXNFITUOPXJV-HVXMNXMMSA-N 502.939 4.252 30 40 KIEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1coc2ccc(C)cc2c1=O 20190919 UNHASRZMNROZFB-XFEAKLGESA-N 525.623 4.011 30 40 KIEB Cc1ccc(Cl)cc1N1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 101303607 PKYKWJSORXAJKI-BRNCCYLVSA-N 564.129 4.386 30 40 KIEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(Cl)c2)c1C 102863724 DCSWRDOLMOETSC-HFEWCJDKSA-N 510.978 4.170 30 40 KIEB O=c1c2c3c(sc2ncn1/N=C/c1cc(I)cc(I)c1O)CCCC3 105518049 ZMSRGKMFNLPAOI-QPSGOUHRSA-N 577.185 4.134 30 40 KIEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(I)c1O 409295076 CZKCZGXHJVNPQQ-UHFFFAOYSA-N 542.171 4.313 30 40 KIEB C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OCC)c1OCC(=O)Nc1ccccc1F 409355496 COPJQDSFZOPXNV-UHFFFAOYSA-N 516.529 4.268 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1OCC(=O)N1CCOCC1 1531282078 IHBXNDVKROMLJX-WBBAFLOHSA-N 561.864 4.446 30 40 KIEB COc1ccc([C@]2(C)NC(=O)N(/N=C/c3cn(-c4ccccc4)nc3-c3ccc(OC)c(OC)c3)C2=O)cc1 14128865 LAEBIIJUCGBOAD-KKZKJIEASA-N 525.565 4.366 30 40 KIEB CC1(C)C[C@@H]([C@@H](CC(=O)O)NC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)CCO1 70692272 SAGTYQQFMCLHSQ-ZLNFPONOSA-N 629.791 4.307 30 40 KIEB biogenic Cn1c(=O)c2c(nc(N/N=C/c3ccc(OCc4ccccc4)cc3)n2Cc2ccccc2Cl)n(C)c1=O 97965048 KUAQTROTRQSRAJ-OKCVXOCRSA-N 529.000 4.160 30 40 KIEB COc1cc(C(=O)ON2C(=O)[C@H]3[C@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)cc(OC)c1OC 104205105 UIPLTUNJMRRVHM-MKXFUORMSA-N 580.031 4.231 30 40 KIEB Oc1c(Br)cc(/C=N\Nc2nc3nonc3nc2Nc2ccc(F)cc2)c(O)c1Br 110031605 XKBVFKZBUWFEKP-MPUCSWFWSA-N 539.119 4.278 30 40 KIEB CC(=O)O[C@H]1C[C@H](O)[C@@]2(C)[C@@H](C[C@@H](OC(C)=O)[C@@]3(C)[C@H]2CC[C@]2(C)[C@H](c4ccoc4)C(=O)[C@@H]4O[C@]423)C1(C)C 253529746 PVCLMZBWMWIHKX-BCMPAUFQSA-N 528.642 4.187 30 40 KIEB biogenic,in-vitro C[C@@H](CC(=O)C[C@@H](C)C(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@@H]3O 257713446 YTVGSCZIHGRVAV-VWWHAARJSA-N 514.659 4.340 30 40 KIEB endogenous,in-man COc1cc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc(Br)c1OCc1ccccc1 408764670 SFTNLTYEPBXAOU-HAGYDGCBSA-N 507.384 4.424 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(I)c(OCC(=O)O)c(OCC)c1 408839926 BKVRECIEZPYUCZ-OAQYLSRUSA-N 589.382 4.285 30 40 KIEB C#CCOc1cc(Br)c(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OC 408929788 OEAOFCUMWLGEIA-RQZCQDPDSA-N 520.177 4.325 30 40 KIEB C=CCOc1c(Cl)cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1Br 408951949 NPZGQPUMMSYZCV-SREUWLBMSA-N 637.915 4.188 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@@H](C)C(=O)O)c([N+](=O)[O-])c1 409299471 ZWCYAKDPMUABEM-JTQLQIEISA-N 523.727 4.017 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(F)cc2)nc1C 1105740 QFMLCKBGRGCVGO-FKIZINRSSA-N 508.527 4.484 30 40 KIEB C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1ccc(OC)cc1 13774257 VZBZQLPKEFZQHQ-PZDOZLBDSA-N 515.418 4.280 30 40 KIEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2cccnc2)nc1C 17180264 FJKSENKQHNKZET-HXUWFJFHSA-N 505.552 4.289 30 40 KIEB CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2cc(Br)c(O)c(Br)c2)c([N+](=O)[O-])c1 102983439 PAHXYVMVDJJETC-KEBDBYFISA-N 550.229 4.302 30 40 KIEB C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2OC(C)=O)CCCC1 118914406 YXRDKMPIGHSVRX-CQHXYWJFSA-N 529.786 4.408 30 40 KIEB COc1cc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc(I)c1OCc1ccccc1C#N 208648597 CDSPTVGUIKKULO-IUXPMGMMSA-N 566.398 4.036 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1 408846198 ITNQQHKWSJBNKF-KDSDTBODSA-N 518.635 4.150 30 40 KIEB C=CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccc(OCCC)cc3)C2=O)cc1OC 408899587 PJAQMTFWJMNCTQ-PDGQHHTCSA-N 515.360 4.478 30 40 KIEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC(=O)OC)c(I)c3)S2)cc1 408950055 DGGSCKQZWFHHCV-WOJGMQOQSA-N 538.363 4.133 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)OC)c(Br)c1 409286965 XPIJGMVWHQUTOC-LBPRGKRZSA-N 537.208 4.306 30 40 KIEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)c1O[C@@H](C)C(=O)OC 409298319 WISYALNCKATYNS-LBPRGKRZSA-N 567.234 4.451 30 40 KIEB C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(Br)c(C)c1 409344812 KVFPWYMXFMDISK-UHFFFAOYSA-N 500.422 4.196 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCc1ccc(C(=O)O)cc1 409402437 FFODMOSAQFYZSG-BSWISCRUSA-N 539.382 4.266 30 40 KIEB COc1cc(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1cccc([N+](=O)[O-])c1 409406961 RVGKJESWKWCGOU-LATRNWQMSA-N 526.343 4.086 30 40 KIEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCc1ccccc1F 409408309 XNQCICBVHJWVSW-LATRNWQMSA-N 546.336 4.159 30 40 KIEB COC(=O)[C@H](C)Oc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 1531131577 CFXBFUZHBVLFSY-QOWQLIIWSA-N 531.363 4.187 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1nc(N)nc(O)c1[C@@H]3c1ccc3ncccc3c1)C2=O 1547139459 QKHHDBHVBYIPDJ-XCRXPNQSSA-N 586.004 4.418 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccccc2F)nc1C 9360296 YALIRJUANGTEOQ-YUNKPMOVSA-N 508.527 4.484 30 40 KIEB O=S(=O)(Oc1ccccc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)c1ccccc1 9425712 VWKHZVGIOBDRAX-NHFJDJAPSA-N 521.647 4.066 30 40 KIEB N#Cc1ccc(OCC(=O)/N=C2\c3ccccc3CN2c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1 12658217 JHYTWRUBBHRAFV-SJCQXOIGSA-N 514.607 4.105 30 40 KIEB COc1ccc(/C(C)=N\N=C2/NC(=O)C[C@@H](C(=O)Nc3ccc(Cl)cc3)S2)cc1Br 13423984 IFGZBNKACBBNAN-ZQTIHHSBSA-N 509.813 4.452 30 40 KIEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Br)cc1 35877266 YWZBSYOYIOHGFV-MJWYBRSISA-N 522.461 4.358 30 40 KIEB C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](Cc5ccc(O)c([N+](=O)[O-])c5)C(=O)OC)CC[C@]4(C)[C@H]3CC[C@@]21C 70672134 GCCJBFBIMQSRGZ-KIIFSIRFSA-N 607.704 4.200 30 40 KIEB biogenic CC/N=C1\C=C/C(=C(/c2ccc(NCC)c(C)c2)c2cc(O)c(S(=O)(=O)O)cc2S(=O)(=O)O)C=C1C 100471455 NSKAASUNQKDGPA-NVBHMFAJSA-N 532.640 4.405 30 40 KIEB Cc1cccn2c(=O)c3cc(C#N)/c(=N/C(=O)c4ccc(Cl)cc4Cl)n(C[C@@H]4CCCO4)c3nc12 101111096 ASSBAXKPJOADOS-YXWJFXPNSA-N 508.365 4.056 30 40 KIEB Cc1cccn2c(=O)c3cc(C#N)/c(=N/C(=O)c4ccc(Cl)cc4Cl)n(C[C@H]4CCCO4)c3nc12 101111097 ASSBAXKPJOADOS-OSFMOFJVSA-N 508.365 4.056 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@H]2c2ccc(OC)cc2OC)nc1C 102933450 VITMCOQFVXCCJZ-JBCNATCCSA-N 538.578 4.199 30 40 KIEB Oc1c(I)cc(I)cc1/C=N\NC(=S)NC12CC3CC(CC(C3)C1)C2 104099004 ZZMWJKXFMGBBPT-NKVSQWTQSA-N 581.261 4.368 30 40 KIEB C[n+]1c(-c2ccc(/C=N\N3CCN(/N=C\c4ccc(-c5cn6ccsc6[n+]5C)cc4)CC3)cc2)cn2ccsc21 104235540 ARQGOPWWOWLLRE-CDSIFPFTSA-N 566.760 4.284 30 40 KIEB C=CCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)cc2Cl)cc2cc(Br)ccc21 408574271 GLNVDUGYJYNDMK-UHFFFAOYSA-N 510.175 4.335 30 40 KIEB O=C(Oc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1)c1ccccc1I 408724960 CJFWQHGGHGZBCO-WPWMEQJKSA-N 583.434 4.342 30 40 KIEB C=CCc1cc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc(OC)c1OCC(=O)O 408853871 YWMQTYJUZPIUBK-UHFFFAOYSA-N 512.518 4.471 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Br)cc(I)c4O)c(=O)n32)cc1 408854726 AOUQRZWQXWEYCS-AFHVAHMMSA-N 681.346 4.436 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1c(C)n(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12 408939195 BAJISJHTXIBBOQ-HDTUSVHTSA-N 656.696 4.427 30 40 KIEB O=C(O)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1I 409301591 BBNVPKMWFBPIRY-UHFFFAOYSA-N 531.350 4.394 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OCC)c(OCC(=O)OC)c([N+](=O)[O-])c1 1531226822 GDEMZZLLHABPDP-LGJNPRDNSA-N 561.389 4.243 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(OC)ccc1OC 100575959 LDKYQUNQTXXYLB-VKGTZQKMSA-N 537.609 4.272 30 40 KIEB Cc1ccc(C)c(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 226815901 XBOCRAIWFRMMAC-MXBZCGFISA-N 543.711 4.041 30 40 KIEB C[C@@H](CC(=O)C[C@@H](C)C(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@H]3O 257712629 YTVGSCZIHGRVAV-DRCRDAROSA-N 514.659 4.340 30 40 KIEB endogenous,in-man COc1cc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1ccccc1C#N 408563913 BJZVTUNFINPVJW-HTZSSYRZSA-N 510.550 4.200 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)c(OC(C)C)c(I)c1 408957872 ULBUWSCVHZTXMP-FFMSWPIDSA-N 778.382 4.204 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O 408992795 CBJSSPVWFSLTOP-WLPTYJMBSA-N 629.529 4.021 30 40 KIEB C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)cc1 409046585 KSJJCPFOXKEXAF-MKWGYRPRSA-N 551.064 4.253 30 40 KIEB C=CCOc1c(I)cc(/C=C2\SC(NC(=O)CC)=C(C(=O)OCC)C2=O)cc1OCC 409081833 OMDNCQMAAVJHAO-VBKFSLOCSA-N 557.406 4.212 30 40 KIEB C#CCOc1c(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc(Br)cc1OC 409170243 UHJJNHFZFHXXGA-YBFXNURJSA-N 515.385 4.453 30 40 KIEB NC(=O)COc1c(Br)cc(Cl)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409403696 IZBUHVZACGEVJW-UHFFFAOYSA-N 511.763 4.226 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@H]2c2ccccc2OC)nc1C 9370700 WAYMVIVHIGAWPV-HXUWFJFHSA-N 508.552 4.347 30 40 KIEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 70698352 FRXNTGWAGPVGFD-SLZRRMARSA-N 615.837 4.149 30 40 KIEB CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1 102654531 JVLPVEZYHLBUSN-CJJGVWJISA-N 517.582 4.345 30 40 KIEB O=C1c2cccc3cccc(c23)C(=O)N1/N=C/c1cc(I)cc(I)c1O 103759659 JVKUXALZELOYOE-LSFURLLWSA-N 568.108 4.385 30 40 KIEB COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc(OCc5ccccc5)cc4)c(=O)n32)cc1 408730123 NPIDGATUISLNRS-XQNWCSQWSA-N 510.615 4.412 30 40 KIEB C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)c1 408919813 CUHGEHFTARAKNQ-QKSFETHESA-N 520.676 4.474 30 40 KIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Br)c1OCC(=O)OC(C)C 409356637 GQUVLAWDEZFYBK-UHFFFAOYSA-N 583.233 4.238 30 40 KIEB CCNC(=S)N/N=C/c1cc(I)c(OCc2ccc(Br)cc2)c(OC)c1 409374248 ZZQHZLMRACTCMB-LSHDLFTRSA-N 548.244 4.459 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc(OC)c1OCC(N)=O 1531268657 TVZXSDRZADTINW-KBKYJPHKSA-N 566.250 4.019 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@H](C)C(=O)OC)c(OC)c1 1531284905 AVJXVDIRWXMIDD-PJAVDKHJSA-N 546.418 4.341 30 40 KIEB C=CCn1c(SCC(=O)C(C(=O)OC)=C2Nc3ccccc3N2)nc2sc3c(c2c1=O)CCCCC3 13115562 HDIWXOIXANYSEI-UHFFFAOYSA-N 522.652 4.496 30 40 KIEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(OCc3ccccc3)c2)o1 16735236 YILFHSNWAOIRQL-AREMUKBSSA-N 502.567 4.078 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C 53319101 CVNVIIFAVQQPRI-LJQANCHMSA-N 523.523 4.246 30 40 KIEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(C(F)(F)F)ccc2Cl)cc1OC 101311096 AIMUWVSSQOUQAN-FIOPNPCLSA-N 548.992 4.220 30 40 KIEB CN(C)c1ccc([N+](=O)[O-])cc1/C=N/Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1C[C@@]2(C)C[C@H]1CC2(C)C 103763592 DEIABFHKDYEAET-NEVGWNPSSA-N 530.607 4.214 30 40 KIEB CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc(Br)c1OCC(=O)OC 408796916 QMLORZYCBHVVEL-NRFANRHFSA-N 542.382 4.141 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccccc3C#N)c(=O)n2[C@H]1c1ccccc1OC 408919806 CQGNRVXLDBHAEV-PKYOQBLNSA-N 565.651 4.258 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccc(C#N)cc3)c(=O)n2[C@@H]1c1ccccc1OC 408920509 JMIFDOYDSQNLRM-USDTVRPUSA-N 565.651 4.258 30 40 KIEB C=CCOc1c(Cl)cc(Cl)cc1/C=N\N[C@H](O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC 408944087 GHBATPMMGSXCJX-PAMIDSDESA-N 593.464 4.079 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@@H](C)C(=O)OC)c(OC)c1 409288053 CEOLPBPHRVMJPK-LBPRGKRZSA-N 522.783 4.206 30 40 KIEB COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(=O)N1CCOCC1 409298815 PKPHOLXJWBSHMH-UHFFFAOYSA-N 577.863 4.064 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1O[C@H](C)C(=O)OC 409301410 CIQRABTYTMUUOZ-GFCCVEGCSA-N 567.234 4.315 30 40 KIEB CCOC(=O)COc1c(Br)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC 409301572 AWTXRBPPRXJGEH-UHFFFAOYSA-N 567.234 4.317 30 40 KIEB CC1=C[C@H](C)CC=C[C@@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@]23C(=O)CCC(=O)C1=O 1069996290 RIZAHVBYKWUPHQ-YWWRGZHKSA-N 528.649 4.265 30 40 KIEB in-vitro Oc1ccc(Br)cc1/C=N/Nc1nc(Nc2cccc(C(F)(F)F)c2)nc(N2CCOCC2)n1 8427603 LRIQWLVIAXSEJO-RPPGKUMJSA-N 538.328 4.385 30 40 KIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@]23C(=O)N(CCC)c2ccccc23)cc1C 9557629 OMJITIPDOZCJQG-GDLZYMKVSA-N 504.583 4.085 30 40 KIEB O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 101299534 OBPPFUZCYPUCKS-IFLITKAISA-N 555.722 4.002 30 40 KIEB C=CCn1c(SCC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)nnc1-c1ccc(Cl)cc1Cl 102900247 KKOCRARSPQNHRW-KRWDZBQOSA-N 529.515 4.488 30 40 KIEB C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 118921750 JBTNOWZKLJGRBH-BCNNDJPPSA-N 577.722 4.337 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)ccc1OCC(=O)OC 408844563 KEXAJUXANXJGPJ-RVDMUPIBSA-N 505.379 4.105 30 40 KIEB CCOc1cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccc(F)cc1 408959182 YPRYLNJXFJKGAC-RSKXLVJXSA-N 636.677 4.324 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OCc1ccc(C(=O)O)cc1 409064738 FQZXMNWPDKMMER-YDZHTSKRSA-N 557.515 4.276 30 40 KIEB COC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409279204 HVMMLZSWDMTRKG-CQSZACIVSA-N 546.418 4.296 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCC(=O)Nc1ccc(F)cc1 409408204 WWGPTAYWSBJYNT-ULYJHAIXSA-N 556.388 4.145 30 40 KIEB O=C(COC(=O)C1(c2ccc(Cl)cc2)CCC1)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1 13075835 VWAHDVDMPBOCGE-UHFFFAOYSA-N 518.035 4.194 30 40 KIEB COc1cc(OC)cc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc(Br)cc3)cc2OC)c1 102245764 NFIVLKBHAKKBIL-AFUMVMLFSA-N 549.399 4.007 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C 102499462 NWISHAYLPRNDOM-SELCWUDQSA-N 511.487 4.302 30 40 KIEB COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)cc(OC)c1OC 102886317 NHSRSVMKVIRXHK-NPJIAGGLSA-N 517.534 4.106 30 40 KIEB C#CCOc1c(Br)cc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccccc2)cc1OC 408571156 NXEBXEAKSSVWLO-IBGZPJMESA-N 503.378 4.469 30 40 KIEB C#CCOc1c(I)cc(Cl)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OCC)cc1)C(C(=O)OCC)=C(C)N=2 408836504 RWRTVOINYMOGIS-IGSWSUAKSA-N 662.933 4.467 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O[C@@H](C)C(=O)OC)c(OC)c1 409299843 SHPRPUIQUPKBRM-LBPRGKRZSA-N 567.234 4.315 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)O)c(OC)c1 409317246 SYSPJQAHSXGSBF-CQSZACIVSA-N 502.365 4.244 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC=C)cc3C)=C(O)C(=O)N2CCN2CCOCC2)cc1 9994429 NWKCIZAFCNCHKA-MHZLTWQESA-N 518.610 4.035 30 40 KIEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCCO2 97952232 TUFWLYWOQDGOAV-HSZRJFAPSA-N 533.408 4.065 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F 101311691 ODTIBGXNJRXUOK-OGABMLMYSA-N 612.543 4.326 30 40 KIEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(F)cc1 102491265 RZUASUGGNPKFOL-TXTDGAROSA-N 530.596 4.467 30 40 KIEB C#CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)c2ccccc23)cc1I 408844834 PNJOZIDCBCDQGD-OAQYLSRUSA-N 525.342 4.435 30 40 KIEB O=C(O)COc1c(Br)cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1I 409105743 ODQBJVJBSNVNNJ-RREIPUBJSA-N 544.065 4.377 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)OCC 409314788 HGJHDZFWHLKREP-UHFFFAOYSA-N 531.363 4.234 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1ccc(Br)s1)C2=O 604405237 XVJRHKVMDYKHNK-PBHRRIGUSA-N 648.919 4.013 30 40 KIEB biogenic COC(=O)[C@@H](C)Oc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 1531131578 CFXBFUZHBVLFSY-UWLYNBDASA-N 531.363 4.187 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC 20281353 GRQVZPZPGHDJIE-JOCHJYFZSA-N 517.420 4.386 30 40 KIEB C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 79216749 PNUPIZDYSQTFCJ-TZAWFYMCSA-N 659.817 4.370 30 40 KIEB biogenic CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(O)c(OC)c2)nc1C 102536002 WHDKIRGJAJBMOP-MRJHHRETSA-N 538.578 4.286 30 40 KIEB CCOc1ccccc1/N=C1/S[C@@H](CC(=O)Nc2ccc(OC)c(OC)c2)C(=O)N1C[C@@H]1CCCO1 102961502 DDVJSNJPHNTAAP-VAPRLZSCSA-N 513.616 4.242 30 40 KIEB COc1ccc(CC/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)cc1OC 118920398 DUKDVBVPSCXKKO-YPZYLRHESA-N 567.723 4.030 30 40 KIEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3cccc([N+](=O)[O-])c3)c(OCC)c2)C(=O)NC1=S 408902131 KPKZZQOHGKXGEX-LICLKQGHSA-N 501.948 4.039 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2ccc(CC)cc2)c1C 408944901 GZKHHRPLEHXINN-JDLHPZNBSA-N 589.693 4.177 30 40 KIEB C=CCOc1c(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(Br)cc1OC 409034855 OPUWAZBPPQWFTA-YJADQXIJSA-N 569.477 4.134 30 40 KIEB CCOc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(I)c1OCc1ccccc1C#N 409143854 NRFDJZSSOWGQAU-GIJQJNRQSA-N 564.357 4.261 30 40 KIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1 409364304 XEWMPSYLXJIZBA-UHFFFAOYSA-N 510.909 4.193 30 40 KIEB CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(CC)CC)ccc1O 20330363 JWMPLROBZSASKZ-DWXRJYCRSA-N 508.615 4.425 30 40 KIEB COc1cc2c(cc1OC)[C@@H](c1cc(OC)c(O)c(OC)c1)[C@H]1C(=O)OC[C@@H]1[C@H]2Nc1ccc(C#N)cc1 26396372 WGEAIKSPJFUISL-JYIOINSGSA-N 516.550 4.386 30 40 KIEB Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(O)c2)cc1 102531759 WTNUKKCBZYSWNG-WGGXKBPPSA-N 542.632 4.424 30 40 KIEB CCOc1cc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)ccc1O 102542917 AXYHWDORAHAXEV-TXTDGAROSA-N 552.668 4.278 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@H]2c2cccnc2)nc1C 102611003 NLOQYSKQWFVOFI-YDJIHCHBSA-N 507.568 4.437 30 40 KIEB Cc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c(C)n1-c1ccccc1I 408590675 QDRPBMIVNFBXGT-ZCBCLFJWSA-N 511.363 4.086 30 40 KIEB C#CCOc1c(Br)cc([C@@H]([C@@H]2C(=O)CC(C)(C)C[C@@H]2O)[C@H]2C(=O)CC(C)(C)C[C@@H]2O)cc1OC 408811886 MELMOEUSPQJYRJ-LZTJMKBJSA-N 535.475 4.286 30 40 KIEB C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1[N+](=O)[O-] 408826381 CBOHRRSGLRKSBP-CVGPFBNFSA-N 598.475 4.342 30 40 KIEB C#CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1OC 408936694 IGZGLKXKKZWTHB-MKWGYRPRSA-N 625.541 4.369 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(OCc2ccc3c(c2)OCO3)c(OC)c1 408949636 LRVRWFQJFRRRML-JZPBXMDBSA-N 774.565 4.128 30 40 KIEB C=CCn1cc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)c2ccccc21 409097439 NFJGXICXBGIDHV-NULZLWRNSA-N 570.715 4.262 30 40 KIEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCc1ccccc1C#N 409342895 HQNQAVFJIYQJNV-UHFFFAOYSA-N 552.328 4.048 30 40 KIEB C#CCOc1cc(Br)c(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OCC 409387346 VUKFHEBKMXJKJF-VXLYETTFSA-N 520.357 4.476 30 40 KIEB C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(F)cc1)C(C(=O)OCC)=C(c1ccccc1)N=2 2174091 CCCCHJIIKHRHSE-LMKKRCETSA-N 538.600 4.087 30 40 KIEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)ccc1OCCC(C)C 102551862 CXNLWTQMRNUFRN-WGGXKBPPSA-N 580.678 4.035 30 40 KIEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccc(C)o3)cc2)c1 102698625 BLVWHYMVILXAQV-UUALVTFQSA-N 516.594 4.229 30 40 KIEB COC(=O)[C@@H](Cc1nc2ccccc2nc1O)/C(=N/NC(C)(C)C)C(=O)Nc1c(C)cc(Br)cc1C 104290916 UKMJGUMIWOWLKH-RWHSUYKQSA-N 556.461 4.429 30 40 KIEB O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3N/N=C/c3ccc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)c([N+](=O)[O-])c3)CC2)cc1 150385418 FAKASZASSXEVIS-HPNXWYHWSA-N 773.785 4.419 30 40 KIEB N#Cc1c(NC(=O)CSC(=S)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)sc2c1CCN(Cc1ccccc1)C2 226288325 AEAYMLYARJCFRZ-LEWJYISDSA-N 575.785 4.416 30 40 KIEB CCOC(=O)COc1c(Br)cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC 408794996 JUECPJRTBGGTHX-OAQYLSRUSA-N 542.382 4.141 30 40 KIEB COc1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)N=c3s/c(=C\c4ccccc4OCC#N)c(=O)n32)cc1OC 408807017 BTYFOHAESGFAQX-HDFSHUSISA-N 580.666 4.102 30 40 KIEB CCOc1cc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3C)N(C)C2=O)cc(Cl)c1OCC(=O)O 408932475 CGIODHPMZPWWOB-YEBGITAWSA-N 504.948 4.443 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCc2ccccc2C#N)c(OC)c1 408940858 CMEZRVGWYOTMLJ-FNTKOXOASA-N 664.115 4.320 30 40 KIEB C=CCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@@H](c1cc(OC)ccc1OC)C(C(=O)N(CC)CC)=C(C)N=2 409095204 GTOJWSWRZWOFGU-QPJBPQEWSA-N 626.573 4.448 30 40 KIEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC 409274966 RODYVTWTPVLYQU-YBFXNURJSA-N 578.340 4.139 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(N)=O)c(OC)c1 409313545 CIBSDACIIFGJBC-UHFFFAOYSA-N 566.250 4.019 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(I)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1 409340888 BKKRQIHMGSCCMI-OAHLLOKOSA-N 547.422 4.291 30 40 KIEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccncc3)cc2)c1 8740716 IMYDWFQXINAZRH-MUUNZHRXSA-N 527.621 4.270 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(CC)CC)cc1OCC 20289018 KSMYDNHSGDUNFI-SANMLTNESA-N 524.614 4.175 30 40 KIEB COc1ccc(S(=O)(=O)N/N=C/c2cc(Br)c(OCc3ccccc3)c(OC)c2)cc1 59401651 AKCMTBGXUKCLKA-ZVHZXABRSA-N 505.390 4.358 30 40 KIEB C=CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1OC 59484158 HYUBIVCJRGWHNN-BOPFTXTBSA-N 501.333 4.088 30 40 KIEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Br)cc2)c1C 102490523 LDTFPCGWGKGHPP-HFEWCJDKSA-N 555.429 4.279 30 40 KIEB COc1ccc(/C=c2/s/c(=C(\C#N)S(=O)(=O)c3cc(Cl)ccc3Cl)n(-c3ccccc3)c2=O)cc1 102929327 NMTFRXSLBMYZON-FYCBZXFJSA-N 543.453 4.149 30 40 KIEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OC)c1OCc1ccc(I)cc1 103857405 PLKRSLWMXMAKOZ-UHFFFAOYSA-N 562.429 4.206 30 40 KIEB COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc(OCc5ccccc5)c(OC)c4)c(=O)n32)cc1 408729677 HVXHBGQHDACYES-NULZLWRNSA-N 540.641 4.420 30 40 KIEB COc1cc(/C=N\c2ccc(I)cc2C)cc(I)c1OCC(=O)O 408904391 IUJUHBRAHBBHSH-ZBKNUEDVSA-N 551.118 4.427 30 40 KIEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409359971 OLXRBUKCQLWYEQ-QFIPXVFZSA-N 507.616 4.329 30 40 KIEB COC(=O)[C@H](C)Oc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 1531209986 RGIBHBIZAIESSF-ASBHVJNYSA-N 516.392 4.288 30 40 KIEB O=[N+]([O-])c1cc(/C=N/Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)ccc1Cl 8427612 ORBBMMZZCVUSLR-RPPGKUMJSA-N 522.875 4.478 30 40 KIEB Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2Cl)c1 32507634 GEWYCBYHWYANTC-PKBLUPHSSA-N 513.866 4.255 30 40 KIEB CCOc1cc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc(Cl)c1O 72104516 LAPZBEFOWGRXEN-WYMPLXKRSA-N 534.934 4.298 30 40 KIEB C#CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc(Br)cc1OC 408940914 OQQFQWHIFPDXQA-RISWYLRJSA-N 625.541 4.369 30 40 KIEB CCc1cc(C)cc(OCCOc2c(I)cc(/C=N/NC(=S)NC)cc2OC)c1 408970855 LHCVWWUMPDEECW-ZMOGYAJESA-N 527.428 4.056 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Cl)ccc3OCC#N)c(=O)n2[C@H]1c1ccccc1 408989617 UJXFFSXDCWTLQJ-HCWVEKLQSA-N 556.043 4.491 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)OC)c([N+](=O)[O-])c1 409302601 JQAGLTIEHFLORW-ZDUSSCGKSA-N 547.362 4.023 30 40 KIEB C#CCOc1c(OC)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531180519 HVRDPWUJBDKPDI-MXAYSNPKSA-N 513.348 4.268 30 40 KIEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 32508002 YOIXZPOIMVVFFM-SKVYUPKPSA-N 506.930 4.342 30 40 KIEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccc(Br)cc3)oc12 53319158 QCPNQNFTSSULCI-QFIPXVFZSA-N 541.398 4.114 30 40 KIEB C#CCOc1ccc(Br)cc1[C@H]1Nc2ccc(I)cc2C(=O)N1NC(=O)c1ccncc1 98045864 CLTIZFZIGPNSIX-NRFANRHFSA-N 603.214 4.372 30 40 KIEB COC(=O)c1c(/N=C/c2cc(I)cc(I)c2O)sc2c1CCN(C)C2 102926788 VUMUNDCMRAOKKO-IFRROFPPSA-N 582.201 4.188 30 40 KIEB O=C(Oc1cccc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCCC3)[nH]2)c1)c1ccc([N+](=O)[O-])cc1 408723997 BWIHMYVIBMWRDM-MTDXEUNCSA-N 524.541 4.211 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCc2cccc([N+](=O)[O-])c2)c(OC)c1 408951978 NRANHIXGIZIWCF-JEUQEEEISA-N 728.553 4.465 30 40 KIEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(I)c(OCC(=O)O)c(OC)c2)C1=O 408996580 IXCHMYSECRDAQY-BOPFTXTBSA-N 581.384 4.307 30 40 KIEB COC(=O)[C@@H](C)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)cc1OC 409283632 JVMSFTVSZDKRPU-LLVKDONJSA-N 553.207 4.061 30 40 KIEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(I)c1O[C@@H](C)C(=O)O 409288412 HDXGFJXAMJPJGU-NSHDSACASA-N 600.207 4.205 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)c(I)c1 409312446 LDGIYBIIHLGTHW-UHFFFAOYSA-N 570.181 4.062 30 40 KIEB CCOC(=O)COc1c(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 1531326650 RUJIXBUULXATLF-DSKMXOTJSA-N 531.363 4.405 30 40 KIEB COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4cc(C)n(-c5ccccc5)c4C)c(=O)n32)c(OC)c1 1063024 OUKSHCPYIUTBNY-PIXWUVMMSA-N 527.646 4.249 30 40 KIEB C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)c(Cl)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 9334993 TVKYLHYLOZGHBN-IMEWXKHHSA-N 515.418 4.280 30 40 KIEB N#CCOc1ccccc1/C=C1/N=C(c2ccc(NC(=O)c3cncc(Br)c3)cc2)OC1=O 16449489 SIVCDTBYSWKJLR-UDWIEESQSA-N 503.312 4.343 30 40 KIEB COc1c2c(cc3c1OCO3)CCN(C)C(C(=O)c1ccc(C)c(NC(=O)COc3ccccc3)c1)=C2 79190499 PAQQSBUJXLAXSQ-UHFFFAOYSA-N 500.551 4.462 30 40 KIEB biogenic CC(=O)O[C@@H]1C(=O)C2=C(C(=O)C[C@@H]3C(C)(C)C(=O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CC(=O)C[C@H](C)C(=O)O)[C@]12C 257391054 BWCNWXLKMWWVBT-CFVYUSDBSA-N 570.679 4.090 30 40 KIEB endogenous,in-man CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)cc(OC)c1OCc1ccccc1C#N 408942520 DTNJHSDUEAKZKW-KZNUISKVSA-N 708.566 4.429 30 40 KIEB C#CCn1c(C)c(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 409040228 YBGDYQZGLPXZPM-JLHDDXNDSA-N 583.710 4.490 30 40 KIEB COC(=O)COc1c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409299741 VASXOTCCTXBVIX-UHFFFAOYSA-N 526.427 4.425 30 40 KIEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409359332 NYEMKXPBMHZAOJ-AREMUKBSSA-N 576.723 4.103 30 40 KIEB N#CCN1CCC(c2cccc(Nc3nc(C(=O)NCC4(c5ccccc5)CCOCC4)cs3)n2)CC1 585294972 WUHDAHCVVRXEDG-UHFFFAOYSA-N 516.671 4.463 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccc(N(C)C)cc1 8415945 IBLWYJCGARZWJW-XCRWMPKNSA-N 532.637 4.475 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1[C@H](C)NC(=O)c1ccccc1 38535153 BUHXFLIYRPTKJG-HNNXBMFYSA-N 500.422 4.448 30 40 KIEB Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 97951783 STOQYKGUGBUGMU-MHZLTWQESA-N 541.633 4.028 30 40 KIEB Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc(Br)c1 102539166 MBNSTKATSBIKSX-OBVHCKHUSA-N 511.420 4.087 30 40 KIEB CCOc1ccc([C@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 102729086 XORHHSXWUOQGCQ-NHFXJNLRSA-N 508.552 4.272 30 40 KIEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)c1 103137376 UTKGNPZONQODOC-JOCHJYFZSA-N 549.649 4.089 30 40 KIEB COc1cc(/C=N/Nc2nc(=Nc3cccc(C)c3C)nc(N3CCC(C)CC3)[nH]2)ccc1OCC#N 408718875 AYCVXWBDAWMMEJ-STBIYBPSSA-N 500.607 4.247 30 40 KIEB Oc1ccc(/N=N/c2ccc(Cl)cc2Cl)cc1/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 408727198 VBRPUXILARJMNV-YYOCBLCCSA-N 558.430 4.419 30 40 KIEB CCOc1cc(/C=C2/SC(=Nc3ccc(I)cc3)NC2=O)ccc1OCC(=O)O 408749014 JWSUCROKDOAWPR-LICLKQGHSA-N 524.336 4.045 30 40 KIEB COc1cc(/C=C2/SC(=Nc3ccccc3I)NC2=O)cc(Br)c1OCC(=O)O 408749351 NPFRNFHWRDGHLG-OVCLIPMQSA-N 589.205 4.417 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC#N)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409030882 FUZYWCDBUGKIOZ-RLFCKUQXSA-N 704.983 4.067 30 40 KIEB CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3ccc(OCC#N)c(OC)c3)c2=O)=N1 409047964 VIZJUEJNCOLGGV-GVMLUORFSA-N 626.529 4.261 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCC(=O)N1CCOCC1 409278410 DWWUYVDTULUWHU-UHFFFAOYSA-N 612.706 4.257 30 40 KIEB CCOC(=O)[C@H](C)Oc1c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409299338 SDBQEBUBVVJEAJ-LBPRGKRZSA-N 551.781 4.496 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O[C@H](C)C(=O)OCC 409311624 GKKCOUSZLKHUEW-MRXNPFEDSA-N 529.435 4.390 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)OCC)c(OC)c1 409326774 NZCJHWPRHXEXOR-UHFFFAOYSA-N 546.418 4.343 30 40 KIEB O=C(COc1c(I)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I)Nc1ccccc1F 409407356 TXDWYXLEEWVYBR-MFRYECHYSA-N 685.231 4.193 30 40 KIEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](C(=O)O)c1ccccc1 70692283 AAWBDGGLUFHFCY-LMRSDEPESA-N 579.690 4.084 30 40 KIEB biogenic Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc(OC(=O)c3ccc(Cl)cc3)c1)C1=C(N2)c2ccccc2C1=O 100416200 UQAFQXJAKHVNAA-NRFANRHFSA-N 525.948 4.122 30 40 KIEB Cc1cc(C)cc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 101309482 JKYQBOICYNIBNA-FLAZSQQCSA-N 543.711 4.041 30 40 KIEB COc1cc(/C=C2\SC(=O)N(Cc3ccc(I)cc3)C2=O)ccc1OCC#N 106753018 UWDBYDIIBWRMPH-WQRHYEAKSA-N 506.321 4.439 30 40 KIEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1 408915107 PDCLVLZYRZINEU-JNWJWRTLSA-N 526.639 4.009 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc(I)cc2)cc1 408957439 SYQUFHKEBPFFAQ-OCXLSZSESA-N 700.530 4.391 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1 409076101 XUHIQYVWJBPDCS-KOEQRZSOSA-N 604.637 4.343 30 40 KIEB COc1cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc(I)c1OC 409168054 KYUNIZMQGQJBCQ-GQKMNLJRSA-N 593.443 4.015 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1ccc(Cl)c([N+](=O)[O-])c1)C2=O 888090070 ZQKGHHFOLRHEOQ-MUBBBGELSA-N 547.347 4.399 30 40 KIEB C#CCOc1c(I)cc(/C=C2\NC(=O)N(c3ccccc3)C2=O)cc1I 97960165 PZZHOCJYVFUEQF-WJDWOHSUSA-N 570.124 4.005 30 40 KIEB COc1cc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC 102538894 ZLHCDLMQFNNGNU-DFXXOVSGSA-N 582.694 4.200 30 40 KIEB O=C(/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21)c1cc2ccccc2oc1=O 102943278 HVVAVBFUDFLZRC-QLYXXIJNSA-N 507.287 4.440 30 40 KIEB CCOC(=O)c1ccc(-c2ccc(/C=N\N=c3[nH]c4nonc4[nH]c3=Nc3ccc(Br)cc3)o2)c([N+](=O)[O-])c1 408721807 ZDFGJOQZWNPNFK-ZRGSRPPYSA-N 593.354 4.154 30 40 KIEB C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC 409034931 IMSOXBQZJVKYAL-SUAMDDGLSA-N 655.567 4.377 30 40 KIEB CCOC(=O)c1cc(-c2ccc(/C=N/Nc3nc(=Nc4ccccc4)nc(N4CCOCC4)[nH]3)o2)ccc1Cl 409205521 OLXXEQREOWNORJ-STBIYBPSSA-N 548.003 4.410 30 40 KIEB CCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)ccc1OCC(N)=O 409285482 OAFRIKVZMRCFQT-UHFFFAOYSA-N 510.472 4.227 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O[C@@H](C)C(=O)O 409320242 ALUFWCDIJFZYDQ-STQMWFEESA-N 517.336 4.315 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c(I)c1 409325559 ZAGBYWDCJJJZHS-LBPRGKRZSA-N 583.224 4.023 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc(Br)c1OCc1ccccc1 1528843180 SFTNLTYEPBXAOU-UBXAPNNRSA-N 507.384 4.424 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)N2CCOCC2)c(Cl)c1 1531283104 FGLWWRUOCGIUFL-RWPZCVJISA-N 561.864 4.275 30 40 KIEB COc1cc(/C=N/n2c(C)nc3sc4c(c3c2=O)CCCC4)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1 2063808 VAJYRRRPTHCXSI-CCVNUDIWSA-N 547.593 4.462 30 40 KIEB COc1cccc(NC(=O)C[C@@H]2S/C(=N/S(=O)(=O)c3cccs3)N(C3CCCCC3)C2=O)c1 36629347 DPDPZSKHVRQINO-IPVOUAOMSA-N 507.659 4.107 30 40 KIEB Cc1ccc(S(=O)(=O)N/N=C2\C[C@](C)(O)[C@H](C(=O)OC(C)(C)C)[C@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C(=O)OC(C)(C)C)cc1 100236659 DOXZXPPIXLMYEL-SJPVUQTFSA-N 617.721 4.392 30 40 KIEB CCN1C(=O)/C(=C/c2cccc(I)c2F)S/C1=N/S(=O)(=O)c1cccs1 100974493 XGSOGFGZRWGMPL-LNRKMFJESA-N 522.386 4.173 30 40 KIEB C=CCc1ccccc1OCCOc1ccc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc1Cl 101394733 MPPWMBSLLPRFAX-PKDRVQFCSA-N 545.042 4.148 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1OC 102494349 UFQBEMSKLFBSNA-CJJGVWJISA-N 522.642 4.145 30 40 KIEB Cc1ccc(N=c2nc(N/N=C/c3ccccc3Cl)[nH]c(N3CCOCC3)n2)c(Br)c1 408720840 FJTKTEXCFUFQGR-ZMOGYAJESA-N 502.804 4.044 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 408727808 XMMOHPLAAMGOAU-MRWVFDTMSA-N 608.720 4.324 30 40 KIEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Cl)c1OS(=O)(=O)c1ccccc1 408888283 YNXYISFYHDAHED-WSDLNYQXSA-N 506.880 4.379 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OCc3ccc(C#N)cc3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409031949 BSJCFYFNERASCW-MQCBVOCZSA-N 697.766 4.208 30 40 KIEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)c1OCC(=O)O 409401475 CVMWEPBLVFXOCD-UHFFFAOYSA-N 508.328 4.180 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)[C@H]1c1ccc2c(c1)OCO2 524730124 WQRWZYHQVIVFEZ-ZEMJTJHXSA-N 567.978 4.097 30 40 KIEB biogenic O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Br)cc1 8740804 XWPWIMOETXJPHH-KGUVVTLUSA-N 511.416 4.149 30 40 KIEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccco3)cc2)c1 20231172 SJSKFNKTPLBMFD-MHZLTWQESA-N 516.594 4.468 30 40 KIEB COc1c2c(cc3c1[C@@H](C#CCOc1ccc4c(c1)CC[C@@H]1[C@@H]4CC[C@]4(C)[C@@H](O)[C@H](O)C[C@H]14)N(C)CC3)OCO2 70708321 JIJBIRWDXBJAGK-IWVCBROWSA-N 545.676 4.223 30 40 KIEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1 97939975 XMCHTRMSQLMDHD-CMJOXMDJSA-N 528.583 4.312 30 40 KIEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1 101317585 UHPURUXCHVWECC-IEHNHDSGSA-N 510.612 4.249 30 40 KIEB CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Br)c2)cc1 102170046 DIHNEVBPWQHRMV-MOBKVPTQSA-N 501.421 4.467 30 40 KIEB COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Br)c2)c1C 102876695 DTFJKSUGWLEHGY-PGVNHDJNSA-N 524.371 4.198 30 40 KIEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3C)C2=O)cc1OC 408802184 XLXSHOCXPYVDDX-MHWRWJLKSA-N 532.334 4.148 30 40 KIEB C=CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(C)cc1)C(C(=O)OCC)=C(C)N=2 408831343 PFVOKFIRZCZFNJ-DLBLZJNESA-N 553.478 4.434 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)ccc1OCc1ccccc1C#N 408943070 FBOWXDMQBLOUFT-XTOVWCNTSA-N 678.540 4.420 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc3c(c2)OCO3)c(Br)c1 408959331 ZGRITFKGQTZZEB-LHQRPXOSSA-N 697.539 4.277 30 40 KIEB Cc1cc(Br)c(N=c2nc(N/N=C\c3sccc3C)[nH]c(N3CCOCC3)n2)cc1Cl 408975716 LXXFCXSKJYGBOP-KSEXSDGBSA-N 522.860 4.414 30 40 KIEB COc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(N(C)C)cc2)C(C(C)=O)=C(C)N=3)ccc1OCc1ccccc1 409336860 WXJFNTZCYCZBIX-PYCBVSLESA-N 553.684 4.478 30 40 KIEB CC(=O)Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1I 409403069 KNZRHSYBCVPTQJ-UHFFFAOYSA-N 509.303 4.476 30 40 KIEB Cc1ccc(COc2c(Br)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2[N+](=O)[O-])cc1 409406023 JHBHDGFUNQWUID-IDPBPBMLSA-N 510.344 4.386 30 40 KIEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc(OCC)c1O 9264737 CPEQKSIBASWPKC-XQNSMLJCSA-N 523.611 4.031 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(OC)cc1OC 100575872 XIKQUFBEBPQORZ-HMILPKGGSA-N 537.609 4.272 30 40 KIEB CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc(OC)cc2)cc1 102879849 ZJCUOBRBOLCZMR-UGUGFTGJSA-N 502.479 4.406 30 40 KIEB Cc1nn(CCC#N)c2c1[P@](=Nc1cccc([N+](=O)[O-])c1)(N1CCOCC1)N(C)C(c1ccccc1F)=N2 103446933 WNHONVZYOIZHQB-KXQOOQHDSA-N 536.508 4.497 30 40 KIEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 105992496 DJADGJMVIZJHNP-MRXNPFEDSA-N 538.699 4.269 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl 226452137 YLLJLCPFKOEIGM-CAEKEFFTSA-N 550.102 4.077 30 40 KIEB O=C(O)c1ccc(-c2ccc(/C=N/NS(=O)(=O)c3ccc(I)cc3)o2)cc1Cl 408817446 XRTASNHJJKJHBN-UFFVCSGVSA-N 530.727 4.215 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2ccc(Br)cc2)o1 408958972 XPWDYGVQVFQBBQ-MEGFMSEWSA-N 613.465 4.230 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cn(CC#N)c4ccccc34)c(=O)n2[C@H]1c1ccccc1 408985322 KIZDRPIXHXIJOQ-AYTQJLEDSA-N 544.636 4.414 30 40 KIEB COc1cc(Cl)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1OCC(N)=O 409304741 MDCSXXLXKCSHGF-UHFFFAOYSA-N 502.914 4.218 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc4c(c3)c(=O)cc(C)n4C)C[C@H]1C)C2=O 524731448 YIFWGZFTOVZJSW-QWVSSGJLSA-N 508.958 4.436 30 40 KIEB biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 8415819 ULWCPMHLOXRRSC-GCCWUPBUSA-N 579.646 4.435 30 40 KIEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2C[C@@H](C)C[C@H](C)C2)c1 15979862 HXSUHHADHSACNJ-OALUTQOASA-N 505.036 4.383 30 40 KIEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Br)cc1)c1ccc(Br)cc1 53290001 HAKVPCYXJHEQTP-HXUWFJFHSA-N 550.247 4.122 30 40 KIEB CCOc1cc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)ccc1O 53307406 QTJNJHJOFCBKHW-NRFANRHFSA-N 538.578 4.442 30 40 KIEB CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 85907226 ZMPOEYZZEBDDGK-SNYFXBQVSA-N 550.696 4.454 30 40 KIEB O=C(/N=C1\N=C2C=CC(Cl)=CN2Cc2ccccc21)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 102942551 JCMMKNPYZHZPEU-RNDJKCMBSA-N 515.422 4.331 30 40 KIEB C=CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1 106398972 RNGULCUCRQIKGG-PKNBQFBNSA-N 527.006 4.395 30 40 KIEB Cc1ccc(C2=NN(C(=O)COc3ccccc3C#N)[C@](O)(C(F)(F)C(F)(F)C(F)(F)F)C2)cc1 408563591 OZDFPUHZLXJQCG-LJQANCHMSA-N 503.374 4.404 30 40 KIEB C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3cccc(F)c3)c(OCC)c2)C(=O)NC1=S 408902432 NNMZCBMWPFDLBX-LICLKQGHSA-N 519.392 4.379 30 40 KIEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(Br)ccc2OCC(=O)O)C1=O 409051313 KRGZONYGXGEEJE-WQRHYEAKSA-N 546.395 4.082 30 40 KIEB Cc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc2n1CC(=O)N1CCOCC1 409404888 RHNZDWJEDLBENH-UHFFFAOYSA-N 505.578 4.068 30 40 KIEB COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O 1531173968 VGVOMVAUYTTZQK-UNBWZSTCSA-N 547.362 4.107 30 40 KIEB COc1ccccc1N/N=C1/C(=O)N(c2ccccc2)C(=S)N(c2ccc(I)cc2)C1=O 1619354 SXSDAWBYZQOQRP-QOMWVZHYSA-N 556.385 4.433 30 40 KIEB C[C@H]1OC[C@@H]2O[C@@H](C)O[C@@H]([C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)OS(C)(=O)=O)[C@@H]2O1 5125082 LCCQDORVJBEOFC-ZFHMGVMGSA-N 554.661 4.231 30 40 KIEB Clc1ccc(COc2ccccc2/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc1 8694783 GQALPDQOSOOJIU-MTDXEUNCSA-N 508.026 4.377 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(O)cc2)nc1C 9272559 YUAKPOTVWUJFTR-HXUWFJFHSA-N 508.552 4.434 30 40 KIEB Cc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](CS)C(=O)O)C(=O)N32)cc1 70705822 AQTGGHOIHFCMLU-GVUKDKGQSA-N 554.628 4.072 30 40 KIEB biogenic CCOC(=O)c1ccc(-c2ccc(/C=c3/s/c(=C(/C#N)C(=O)Nc4ccccc4OC)n(-c4ccccc4)c3=O)o2)cc1 100988757 PQWLNMGBXQALLK-WJBXCJLASA-N 591.645 4.486 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(C(=O)OC)cc2)nc1C 102552908 UTXWMTCEEJOFEC-JVZIKCOHSA-N 562.600 4.365 30 40 KIEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(O)c(OC)c1 102702642 WWJIMDMPXDFZPM-CZNAVJSXSA-N 503.551 4.356 30 40 KIEB N#Cc1ccccc1COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1Br 408954043 RDFDJGQVIOUOJW-DJKKODMXSA-N 546.333 4.295 30 40 KIEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3c(OCC#N)ccc4ccccc34)c(=O)n2[C@H]1c1ccccc1OC 409095361 CCTFZXFGKDUHAS-HSUOJCLFSA-N 566.683 4.168 30 40 KIEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC#N 409286322 ZXSWAUILCKMXLB-UHFFFAOYSA-N 506.154 4.023 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1 409306204 YYJCLPPIRPAKEN-UHFFFAOYSA-N 606.861 4.183 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@@H](C)C(=O)OC)c([N+](=O)[O-])c1 409327331 SGYCPKAJIRHDTO-LBPRGKRZSA-N 551.781 4.496 30 40 KIEB C=CCOc1c(I)cc(/C=C2/C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc1OC 409382994 QBDHGMPPHLBNII-BOPFTXTBSA-N 548.402 4.258 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1O[C@@H](C)C(=O)OCC 1531318706 SQEAEXCQFJAILL-XHCMJAMOSA-N 531.363 4.232 30 40 KIEB C=CCc1ccc(OC[C@H](O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c(OC)c1 11847321 JNXQJQFGJQPMOR-XMMPIXPASA-N 514.622 4.325 30 40 KIEB CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(CC)CC)ccc1O 20330354 JWMPLROBZSASKZ-QYBDOPJKSA-N 508.615 4.425 30 40 KIEB C(#Cc1ccccc1)C[N+]1(CC#Cc2ccc(C#CC[N+]3(CC#Cc4ccccc4)CCOCC3)cc2)CCOCC1 97996152 TUQIKVFNPOXTSA-UHFFFAOYSA-N 554.734 4.187 30 40 KIEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@H]2c2ccccc2F)nc1C 101276846 IFPGHVIPSBXROU-JBCNATCCSA-N 536.537 4.331 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1 408940090 BRLBPTXSQDAZDI-DRRUNQRMSA-N 698.527 4.457 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc3c(c2)OCO3)c(I)c1 408943241 FKHWORFZXSMOBO-BPUDQKMOSA-N 744.539 4.119 30 40 KIEB COC(=O)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409283851 SEEISXPALSCUBT-CYBMUJFWSA-N 517.336 4.013 30 40 KIEB C[C@H](Oc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-])C(=O)O 409294751 BSFACQPIRYJACP-LBPRGKRZSA-N 517.336 4.099 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@@H]1c1ccc(OC)cc1OC 8415890 NLCKIKGENRBWGE-GCCWUPBUSA-N 549.620 4.426 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(OC)cc2)nc1C 9360657 HXTPPGUCTCHSNP-YEJXKQKISA-N 520.563 4.353 30 40 KIEB CCNC(=O)[C@H]1CC(=O)N(Cc2cc(F)c(F)c(F)c2F)/C(=N/c2ccc(C(=O)OCC)cc2)S1 9763266 HOQOWFWGFZCILZ-SOGDNZEHSA-N 511.497 4.078 30 40 KIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 20230446 BUVHYVZXLKIGAZ-HHHXNRCGSA-N 520.626 4.339 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 408959385 ZLZXXMHLUZCDFW-WRWGXWHXSA-N 614.011 4.029 30 40 KIEB C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)cc1OC 408974578 ZUMJZAIZPNPQRO-ASSGYOTOSA-N 720.582 4.010 30 40 KIEB C#CCOc1c(Br)cc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)cc1OCC 409058779 LDXXFCQBHUOPJI-MOSHPQCFSA-N 559.438 4.016 30 40 KIEB CCOC(=O)[C@H](C)Oc1c(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC 409278272 CJKHKILWPAEPLN-LBPRGKRZSA-N 567.234 4.451 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(=O)O 409311662 HATSQOQIPQDXKV-AWEZNQCLSA-N 501.381 4.084 30 40 KIEB C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OCC)c1OCC(=O)Nc1ccc(C)cc1 409408888 ZSXQPAUDNBLLOL-LKSLQULUSA-N 513.594 4.281 30 40 KIEB COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OCCC(C)C 8383782 NPJPSZHHPZIHRG-LJAQVGFWSA-N 580.678 4.192 30 40 KIEB O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3cc(I)ccc3O)nc(N3CCCCC3)n2)cc1 8386549 UUYYIFAUIURLMN-YDZHTSKRSA-N 560.356 4.270 30 40 KIEB COC(=O)C1=C(C)N(c2ccc(Br)cc2)/C(=C\c2ccc(OCC(=O)NC(C)C)cc2)C1=O 58882570 GACFAABWGQCVFK-BKUYFWCQSA-N 513.388 4.230 30 40 KIEB Cc1ccc(S(=O)(=O)N/N=C2\C[C@@](C)(O)[C@H](C(=O)OC(C)(C)C)[C@H](c3ccccc3)[C@@H]2C(=O)OC(C)(C)C)cc1 100236638 YDQFEAJMPQODHM-JVKFKPKGSA-N 572.724 4.484 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1OC 102494360 UFQBEMSKLFBSNA-CZNAVJSXSA-N 522.642 4.145 30 40 KIEB N#C/C(C(=O)NCc1ccco1)=c1/s/c(=C\c2ccc(-c3ccc(Br)cc3)o2)c(=O)n1-c1ccccc1 102666895 VLOGNSHJXGFWKL-SYVFJETJSA-N 572.440 4.334 30 40 KIEB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1sc2c(c1N)[C@H](c1cccnc1)C1=C(CCCC1=O)N2 102824435 QBTGIUWSJPBIAQ-HXUWFJFHSA-N 537.667 4.101 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C 102872383 YGWXNVZLIADEQM-LFVOPCPISA-N 523.523 4.090 30 40 KIEB O=C(Oc1ccc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)cc1)c1ccccc1I 408724961 CKHKEXDZWQGLGH-RDRPBHBLSA-N 621.439 4.144 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc(I)c1OCc1ccccc1 408725902 NWQJSBFBTLGKFN-JFUZLXIBSA-N 554.384 4.410 30 40 KIEB C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(C)N=3)cc1OC 408726630 OXEMTXOZILFGAE-ZDGAQAAHSA-N 629.529 4.151 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(I)c(O)c(OCC)c4)c(=O)n32)cc1 408858316 RSICSSUEBGSESL-FCKOQQNDSA-N 646.503 4.072 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)cc(Br)c1OCC 408938037 AHLKJGMZQVPBJD-MRNXNEAZSA-N 670.355 4.131 30 40 KIEB COc1cc([C@@H](CC(=O)N2CC(c3nc(C)no3)C2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O 1547139490 RELUODUOIBFNSJ-IJDGUOJZSA-N 654.072 4.298 30 40 KIEB CN(C)c1nc(N/N=C/c2cc(Br)cc(Br)c2O)nc(Nc2ccc(F)cc2)n1 8872131 MCBOUTZWFHHXRC-LSFURLLWSA-N 525.180 4.497 30 40 KIEB CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 101311855 JBBJZNUKSXQUHE-DGJRVEGVSA-N 575.553 4.240 30 40 KIEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1 102530110 BMQUEOBHUGLMMW-CJJGVWJISA-N 515.566 4.466 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1OC 105515301 DRNFPIYXOHNTHQ-ZMTYCLHQSA-N 625.703 4.275 30 40 KIEB C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)cc1)S(C)(=O)=O 109612826 MXVGRDUTSWPQCI-UHFFFAOYSA-N 529.640 4.009 30 40 KIEB C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)cc1OC 163628050 JESZYWXGYCWEDL-PNZYDNNZSA-N 629.529 4.151 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OCC#N)ccc4ccccc34)c(=O)n2[C@@H]1c1ccc(OCC)cc1 408825573 IRMXTKXMTOWERP-FHMSYZJOSA-N 553.640 4.253 30 40 KIEB C#CCOc1ccc(Br)cc1[C@@H]([C@@H]1C(=O)CC(C)(C)C[C@@H]1O)[C@H]1C(=O)CC(C)(C)C[C@H]1O 408831288 ZHULQBLRGUMCAN-IQTZXVTBSA-N 505.449 4.277 30 40 KIEB C=CCNC(=S)N/N=C/c1cc(I)c(OCCOc2cccc(C)c2)c(OC)c1 408971922 LZOJUYAKNZKXMP-ZVHZXABRSA-N 525.412 4.050 30 40 KIEB COC(=O)COc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1I 409287948 AZQSEAFFTSOSTD-UHFFFAOYSA-N 584.208 4.321 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(O[C@H](C)C(=O)O)c(OC)c1 409298066 VVCQUUAXTQWYIE-GFCCVEGCSA-N 614.234 4.459 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1O[C@H](C)C(=O)OCC 1531269724 GKKCOUSZLKHUEW-WJGWSCHNSA-N 529.435 4.390 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(N)=O)c(OCC)c1 1531337279 SILRJLNKEIJELM-KKMKTNMSSA-N 535.826 4.300 30 40 KIEB CCOC(=O)N1CCN(C(=O)CNC(=O)C[C@@H](C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)c2ccc(SC)cc2)CC1 1547138850 UTSNFNKRLSJUSK-DTNGWZOYSA-N 730.236 4.405 30 40 KIEB COc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(CCc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1 3626777 IBDWPAQIKFYCLH-AREMUKBSSA-N 500.517 4.454 30 40 KIEB COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)cc(OC)c1OC 102892138 LSEXVWPINTWIDM-CJJGVWJISA-N 531.561 4.148 30 40 KIEB CCOc1ccccc1/N=C1/S[C@H](CC(=O)Nc2ccc(OC)c(OC)c2)C(=O)N1C[C@@H]1CCCO1 102961504 DDVJSNJPHNTAAP-VNJMFPOXSA-N 513.616 4.242 30 40 KIEB C[C@H](NC(=O)/C(C#N)=c1/s/c(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)n1-c1ccccc1)c1ccccc1 102974342 AAODQZNUGBMULL-SYYUHEFMSA-N 562.607 4.448 30 40 KIEB C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 223083051 SLXNXOPRZFRXDH-HHHXNRCGSA-N 554.112 4.044 30 40 KIEB Cc1ccc(NN=c2[nH]c3nonc3[nH]c2=N/N=C\c2ccc(-c3cc(Cl)c(C)cc3[N+](=O)[O-])o2)cc1 408721406 QPJLNWWXTQPHDJ-GATIEOLUSA-N 519.909 4.180 30 40 KIEB C=CCc1cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 408958335 VSYJMQKWUYFEAO-PAFRJTPQSA-N 689.722 4.431 30 40 KIEB CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OCC 409284479 RKGBOKIWKCDZIA-CQSZACIVSA-N 502.365 4.079 30 40 KIEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(OC)c2OCC(N)=O)cc1C(C)C 409290482 TYDPOPWZHYFSRD-UHFFFAOYSA-N 514.582 4.259 30 40 KIEB COc1cc(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCC(=O)Nc1ccc(Cl)cc1 409354726 AMYJVCMAIQJACE-UHFFFAOYSA-N 557.788 4.426 30 40 KIEB C=CCn1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2sc3c(c2c1=O)CCCC3 1465443 XHJMQMBRFYXPTA-UHFFFAOYSA-N 521.668 4.051 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(O)c(OC)c2)nc1C 53305835 WWUZMQZAPGMFMJ-HXUWFJFHSA-N 524.551 4.052 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2cc(OC)c(OC)c(OC)c2)nc1C 97966893 XSZZMEHPTSDGBY-OAQYLSRUSA-N 568.604 4.364 30 40 KIEB COc1ccc(-n2c(SCC(=O)Nc3cccc(S(=O)(=O)/N=C4\CCCCCN4)c3)nc3ccccc3c2=O)cc1OC 97979865 HCGYRHNVNRJNPM-UHFFFAOYSA-N 621.741 4.385 30 40 KIEB COC(=O)CCC/C=C1/SC[C@@H](NC(=O)c2ccccc2)/C1=N/Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 100691099 QBNKJYJQSGOVLQ-MXGHAAOMSA-N 513.532 4.044 30 40 KIEB C#CCOc1c(I)cc(/C=N\Nc2nc(C)cc(COC)c2C#N)cc1I 102789208 NJKYQKWZMZWPGA-RMORIDSASA-N 586.171 4.075 30 40 KIEB C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(C=O)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2[C@]1(C)O 169748425 NBJMEEGTJUXGLI-PALHLVIVSA-N 502.692 4.354 30 40 KIEB C=CCSc1nnc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccccc2)s1 224150863 WBFMRLHTEGEYTD-UHFFFAOYSA-N 511.050 4.312 30 40 KIEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc(I)c1OS(=O)(=O)c1ccc(C)cc1 408896419 NLVBZMYOKVRWPQ-FOKLQQMPSA-N 568.349 4.125 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OCC#N)c(OC)c4)c(=O)n32)cc1 408927498 PSRGVWFREXAXED-CVXGXVHTSA-N 580.666 4.184 30 40 KIEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC(=O)O)c(I)c3)S2)cc1 408951656 JNSSHUBNZJUTRA-LICLKQGHSA-N 524.336 4.045 30 40 KIEB C#CCOc1c(I)cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 409166474 GFIWQWYZUYIPFI-MHWRWJLKSA-N 508.699 4.063 30 40 KIEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccccc3)cc2)c1 8915010 LGFYCZMXAZFEMH-NDEPHWFRSA-N 512.606 4.485 30 40 KIEB COc1ccc(/C=N/N2C(=S)SC(C)(C)[C@@H]2N(O)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC 8951422 IVQLOMRAJCMNGU-YPKZHZFPSA-N 505.578 4.308 30 40 KIEB O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N/N=C/c1ccc(OC(F)F)cc1OC(F)F 12500288 GFZZKNZQMLOXSP-BHGWPJFGSA-N 506.434 4.028 30 40 KIEB C=CCc1cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc(Br)c1OCC(=O)OC 59135562 RYUZTXQBYQDZFS-LICLKQGHSA-N 517.307 4.375 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)cc1Cl 102857707 REAUMMTYHYFQDY-HOGKFDNTSA-N 505.398 4.146 30 40 KIEB C=CCOc1c(I)cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc1OC 105518027 QUBOUTCOUDLSCM-BHGWPJFGSA-N 521.380 4.397 30 40 KIEB Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(OCC#N)c(Br)c3)C2=O)c1 408772143 DIQFSFGJDRTTFT-OVCLIPMQSA-N 533.176 4.397 30 40 KIEB C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC 408834988 XPGQONMHXDCOQK-ZMIGGIFCSA-N 551.064 4.171 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(OC)c3OCC#N)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408946418 YEIAOVKSHDFQKK-CBYYHRJHSA-N 626.529 4.259 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1O[C@H](C)C(=O)OC 409286819 WZTUPSSNLORZSK-LLVKDONJSA-N 582.205 4.215 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(OCC(=O)N2CCOCC2)c(OC)c1 1531254755 DQWWGHSLGQSDLE-WKULSOCRSA-N 683.341 4.235 30 40 KIEB O=C(C[C@H]1S/C(=N\c2ccccc2F)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1ccc(C(=O)O)cc1 1443213 MLTQLKRKJZJQKG-DSWYMIRZSA-N 521.526 4.413 30 40 KIEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1 3287779 XLTNJDOWWNERHQ-UHFFFAOYSA-N 595.077 4.315 30 40 KIEB O=c1[nH]c(=O)n(-c2ccc(F)cc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(CCc1ccccc1)N2 19848731 SZYWDWHIFZJOFO-UHFFFAOYSA-N 500.374 4.442 30 40 KIEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20263185 QFLXTHNYMLWXCT-SANMLTNESA-N 508.615 4.175 30 40 KIEB COc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc([N+](=O)[O-])c1O 97939612 WMTXUNDSEIEXRZ-QEEIZYTISA-N 540.594 4.454 30 40 KIEB COC(=O)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)n(-c3ccccc3F)c2=O)cc1 97981926 PGHSCTJJBISHLH-FKRHDSKQSA-N 658.755 4.262 30 40 KIEB COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Br)cc2)c1C 102507066 LSUBWXLGGBJQSK-OBVHCKHUSA-N 524.371 4.198 30 40 KIEB CCN(CC)c1nc(=Nc2cc(C)ccc2C)nc(N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)[nH]1 408719370 CYSPPYTWPPTJKG-WYMPLXKRSA-N 529.399 4.322 30 40 KIEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)cc1OC 408828990 NIXWLZSROXHHHO-PZHBDVNGSA-N 576.980 4.015 30 40 KIEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(Br)cc1OCC(=O)Nc1ccccc1 408909233 FUPJXZYQZCBIQM-MYKKPKGFSA-N 500.309 4.224 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccccc1OCc1ccccc1Cl 408955791 QVFZZQPMUDGARF-KKPDBWAYSA-N 609.079 4.440 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1c(C)n(Cc2ccc(C#N)cc2)c2ccccc12 408959416 ZOSLSHGUJZTQIE-LHUFGCPKSA-N 636.709 4.390 30 40 KIEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Br)c1 409126649 MBKPRTIDAWJIAX-HXUWFJFHSA-N 529.343 4.401 30 40 KIEB COC(=O)[C@H](C)Oc1ccc(Br)cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O 409282590 PDRMJFBXHHKWCQ-NSHDSACASA-N 523.181 4.052 30 40 KIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)Nc2ccccc2F)c([N+](=O)[O-])c1 409298252 WEKLMCNLFXKYAI-UHFFFAOYSA-N 554.332 4.414 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(OC)c1 8416053 KHUZOQPDPNLGIO-RCXJIHSJSA-N 519.594 4.418 30 40 KIEB CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNS(=O)(=O)c2ccccc2C#N)nc(-c2ccncc2)n1 8623470 UIGQKQQAIUREHL-CAOCKLPOSA-N 530.698 4.470 30 40 KIEB biogenic,in-vitro CCOc1ccc(Br)cc1/C=c1/s/c(=C(\C#N)C(=O)N[C@@H](C)c2ccccc2)n(-c2ccccc2)c1=O 102974340 VQHXPXXTZCBYSY-VOJZWALZSA-N 574.500 4.441 30 40 KIEB C#CCOc1c(I)cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1I 408587868 AKIJRNFKRYOXBT-KEBDBYFISA-N 562.101 4.367 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4cc(C)n(-c5cccnc5)c4C)c(=O)n32)cc1 408858636 ZSWLCPHACKFGRS-XQNWCSQWSA-N 554.672 4.166 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Cl)ccc1OCc1ccccc1 408957210 SKUXZAAPNWPEER-CXULKPBBSA-N 609.079 4.440 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Cl)ccc3OCC#N)c(=O)n2[C@H]1c1ccc(OC)cc1 408984754 JWAVKFBKQOULGG-QPWQWLJXSA-N 586.069 4.500 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)O)c(Br)c1 409298034 VMVUTELNJSKJKX-LLVKDONJSA-N 523.181 4.218 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)OC 409322246 LHQUAHYEVYLIEY-ZDUSSCGKSA-N 517.336 4.015 30 40 KIEB N=C1S/C(=C\c2cc(I)cc(I)c2O)C(=O)[C@H]1c1nccs1 409337003 SIHNKEHVWOQUNQ-WXTNEOGGSA-N 554.172 4.476 30 40 KIEB O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(I)cc3)C(=O)[C@@H]12 994124 MOILQCCJUZXKKN-ZKKFKWFVSA-N 505.311 4.041 30 40 KIEB biogenic COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)c(OC)cc1Br 9559951 OYAJRUUCGDHOTA-GDBMZVCRSA-N 516.388 4.488 30 40 KIEB C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(C(C)C)cc2)C(C(=O)OCC)=C(C)N=3)c1 59677980 OVIYOOMKIOFLLB-KDSDTBODSA-N 502.636 4.487 30 40 KIEB CCOC(=O)c1c(CN2CCN(CC#N)CC2)n(C2CCCCC2)c2cc(Br)c(O)c(CN3CCOCC3)c12 98006331 NCVXTCLMDQZDNZ-UHFFFAOYSA-N 602.574 4.265 30 40 KIEB COc1cc([C@H]2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc(I)c1O 102046310 JHOYBCRJWWZQCN-SFHVURJKSA-N 529.334 4.049 30 40 KIEB CCOc1ccc(/N=C(\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)N2CCN(c3nc(C)cc(C)n3)CC2)cc1 102942066 WSCZAOJVPFJRLX-ZZIIXHQDSA-N 505.535 4.209 30 40 KIEB CC(C)(C)OC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 118920400 GLKLJSVWXGAIGR-QCOAUYHYSA-N 645.790 4.124 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(OCC)ccc3OCC)C2=O)cc(Br)c1OCC(=O)OC 408843658 GWLMUWRPDURXTM-XDHOZWIPSA-N 587.423 4.193 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cn(CC#N)c4ccccc34)c(=O)n2[C@@H]1c1cccs1 408910436 IHJOFBMLOFXGIR-ZEKHAJRLSA-N 550.665 4.475 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(OCC#N)c(Br)c4)c(=O)n32)cc1OCC 408933225 IPDGYWUGZLSONI-HIFDDZRDSA-N 632.920 4.134 30 40 KIEB COCCN1C(=O)/C(=C/c2ccc(OCC(=O)OC)c(Br)c2)S/C1=N\c1ccc(OC)cc1 408942213 WSVGNCCHJNUEKM-VDJWSQCXSA-N 535.416 4.260 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCc2ccc(C(=O)O)cc2)c(OC)c1 408947310 IZBPXTGBRHCAGL-STZNVWQGSA-N 727.565 4.255 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc(I)cc2)c(OC)c1 408957276 SPQHJFRFNZZWOU-CBXWFWILSA-N 730.556 4.399 30 40 KIEB CCOC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2ccccc2C#N)C1=O 409176233 ZBWAZFYNYCZMHE-VXLYETTFSA-N 501.358 4.499 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@H](C)C(=O)O)c([N+](=O)[O-])c1 409317193 SIYNDUUDPXXOKK-LLVKDONJSA-N 537.754 4.407 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)O 409319005 ZRITUSUXDXZPGE-UHFFFAOYSA-N 523.727 4.019 30 40 KIEB Cc1ccc(OS(=O)(=O)c2cc(Br)ccc2Br)c(/C=N/N=C2\NC(=O)[C@@H](C)S2)c1 2158126 NVFLKMYWFVIMKA-CPOBKIPGSA-N 561.277 4.229 30 40 KIEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@H]3c2cccnc2)cc(OC)c1OC 22824191 WFJCULUWPBMGBW-RBZFPXEDSA-N 501.465 4.133 30 40 KIEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(F)cc2)nc1C 98046569 MDORQXDUOWYZIF-OAQYLSRUSA-N 536.537 4.488 30 40 KIEB O=C(O)COc1ccc(/C=N/N=C2/S[C@@H](CC(=O)Nc3ccc(Br)cc3)C(=O)N2c2ccc(O)cc2)cc1 100844108 JJBSRMPSJLBBJG-JJLVWRGASA-N 597.447 4.485 30 40 KIEB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1Br 101220767 VCVCBLFBVKPWFA-VJBWXMMDSA-N 504.340 4.380 30 40 KIEB CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 101311854 JBBJZNUKSXQUHE-ZGPGXDPJSA-N 575.553 4.240 30 40 KIEB CNCc1cc(C)nc(Sc2nc3ccc(NC(=O)c4ccccc4C(=O)N4CCN(C)CC4)cc3s2)c1C#N 408749735 SQTIPISXZVFIPJ-UHFFFAOYSA-N 571.732 4.382 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(C#N)cc4)c(OC)c3)c(=O)n2[C@@H]1c1cccs1 408765883 BQQVHCRTSUMXIY-SUAMDDGLSA-N 571.680 4.319 30 40 KIEB CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc(I)c1O 408799351 YRVNVNNLFPQXEM-GOSISDBHSA-N 517.319 4.137 30 40 KIEB CC12c3ccccc3C(C=O)(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3I)C(=O)[C@H]12 408876657 QUTCHAZTURTGIF-FPMFRTRJSA-N 519.338 4.215 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)c(OCc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1 408941971 DENZKMMXWCTEJZ-QAYUFCQHSA-N 743.524 4.365 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCC)c(Br)c1 408948026 KBSABKSJQSVNMN-PWJUKLMESA-N 670.355 4.131 30 40 KIEB C#CCOc1c(Br)cc(Br)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OCC)c(OCC)c1)C(C(=O)OC)=CN=2 408954557 XSKJYZWVAUHAOG-JDQXFBDKSA-N 676.383 4.353 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)c(OC(C)C)c(OCC)c1 408957870 UKMJRDKJIOPZRU-VBEDBIOASA-N 649.539 4.156 30 40 KIEB COC(=O)[C@H](C)Oc1c(I)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 1531382960 SYVZQUWKZNSKCI-SSVJFZKPSA-N 583.382 4.499 30 40 KIEB Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccco2)cc1 102931221 MZSFRIRMSMHGTD-UUALVTFQSA-N 516.594 4.311 30 40 KIEB COC(=O)[C@H](Cc1nc2ccccc2nc1O)/C(=N/NC(C)(C)C)C(=O)Nc1c(C)cc(Br)cc1C 104290910 UKMJGUMIWOWLKH-SNNVTIIMSA-N 556.461 4.429 30 40 KIEB C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(Br)cc1)C(C(=O)OCC)=C(C)N=2 104625860 KTYUXMDKWCXGRZ-FQWPPLDYSA-N 539.451 4.126 30 40 KIEB C=CCOc1c(I)cc(/C=C2/SC(=O)N(CCOC)C2=O)cc1I 409132350 ZZTGIUPHEBRLLS-UKTHLTGXSA-N 571.174 4.143 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)O)c(OCC)c1 409334714 MQHZBIZGSGPENW-CQSZACIVSA-N 502.365 4.244 30 40 KIEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc(Br)c(OCC(=O)O)c([N+](=O)[O-])c1 1531122323 GFWQXVODQKCEBX-OPVMPGTRSA-N 582.205 4.473 30 40 KIEB CN(C)c1ccc(/C=c2/s/c(=C(C#N)/C(O)=N/c3ccc(Cl)cc3)n(-c3ccccc3)c2=O)cc1 3263779 SWOUQBHEUXIJDA-SVOCCOSCSA-N 501.011 4.410 30 40 KIEB CC(=O)OC[C@@H]1O[C@@H](n2c(C)c(/N=N/c3ccccc3)c(C)c(C#N)c2=S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 5956398 YBULWSINJFBFMG-HQADMQDOSA-N 598.634 4.377 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@@H]2c2cc(OC)ccc2OC)nc1C 53305747 JRPALECZMGJCRT-NRFANRHFSA-N 538.578 4.355 30 40 KIEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(C)=O)s3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 98047286 SJAYWFLNZJLBGJ-NRFANRHFSA-N 538.578 4.471 30 40 KIEB Cc1ccc(S(=O)(=O)N/N=C2\C[C@](C)(O)[C@@H](C(=O)OC(C)(C)C)[C@H](c3ccccc3)[C@@H]2C(=O)OC(C)(C)C)cc1 100236642 YDQFEAJMPQODHM-CAJVWPIWSA-N 572.724 4.484 30 40 KIEB CCOc1ccc(Br)cc1/C=c1/s/c(=C(\C#N)C(=O)Nc2ccccc2)n(-c2ccccc2)c1=O 101025298 IMJRLTXLMYYBGF-ILMMHNRGSA-N 546.446 4.202 30 40 KIEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F 101308410 BAWWYSRITVRDRV-LKPYKVMKSA-N 504.939 4.039 30 40 KIEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1 101313920 PWWWJKYAKJGQJN-HOGKFDNTSA-N 548.573 4.200 30 40 KIEB CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc(Br)c1OCC#N 408793044 CUDPCBBMMQLKON-FQEVSTJZSA-N 509.356 4.492 30 40 KIEB CCOC(=O)COc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1Br 409276585 TUELGYQMVHCSJF-UHFFFAOYSA-N 537.208 4.308 30 40 KIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1F 409291727 QUVBNECLXOBNBG-UHFFFAOYSA-N 554.332 4.414 30 40 KIEB COC(=O)COc1c(I)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1I 409303669 IYAGUJOOARCFFV-UHFFFAOYSA-N 682.050 4.111 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc(OC)c1OCC(=O)N1CCOCC1 1531230046 OHGWCTMEIYUHRC-WKULSOCRSA-N 636.341 4.393 30 40 KIEB COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc(-c5ccc([N+](=O)[O-])cc5)o4)c(=O)n32)cc1 8854176 XAPJNYQIFBFLQM-AQIZGWBQSA-N 515.547 4.001 30 40 KIEB C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1)S(C)(=O)=O 14153498 GZTHAZPTLDLPMS-UHFFFAOYSA-N 520.032 4.345 30 40 KIEB COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1 32508189 VXMVCDYGYWYSPE-TYWUXJISSA-N 522.648 4.118 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(OC)c(OC)c2)nc1C 53306201 CMRRLZXWOBOBRN-OAQYLSRUSA-N 538.578 4.355 30 40 KIEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccco3)cc2)c1 102733714 PMRASKMAWAHZOX-ONQGDUAMSA-N 516.594 4.311 30 40 KIEB Cc1c(/N=C2\C(=O)N(CN3CCN(c4cccc(Cl)c4)CC3)c3ccccc32)c(=O)n(-c2ccccc2)n1C 226758961 LIVLFYFFVBEBFM-BLCKFSMSSA-N 541.055 4.385 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(OC)c(OCc2ccc(C(=O)O)cc2)cc1Br 408947848 JWAISTMADPACHI-WQFMICPTSA-N 727.565 4.255 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2cccc(C)c2)c(OC)c1 408957113 SFQGPBMXOLAMGL-ROHOFUQQSA-N 618.687 4.103 30 40 KIEB C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(I)c2)C1=O 409045744 HONIBMUDEHGCHK-WOJGMQOQSA-N 519.316 4.238 30 40 KIEB C=CCOc1c(I)cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1OCC 409232326 NXAFTXLHBWMZMV-LDADJPATSA-N 504.324 4.348 30 40 KIEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)c1O[C@H](C)C(=O)O 409293284 HNYNPJRINLMNCK-LLVKDONJSA-N 508.756 4.254 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@@H](C)C(=O)OC)c([N+](=O)[O-])c1 409306290 ZHWLKEROEOJLPR-KBPBESRZSA-N 561.389 4.412 30 40 KIEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)c1OCC(=O)N1CCOCC1 409402737 JDNDYXJALGNUKF-UHFFFAOYSA-N 591.462 4.345 30 40 KIEB COc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2c(Cl)nc3sccn23)c([N+](=O)[O-])c1 12523946 YVRVEDDRZIEQHS-SRZZPIQSSA-N 506.953 4.213 30 40 KIEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(OCc3ccccc3)c2)o1 16735239 YILFHSNWAOIRQL-SANMLTNESA-N 502.567 4.078 30 40 KIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2O)[C@@H]1c1cccc(OC)c1 20309298 WNIZXLKFVHUYIQ-NRFANRHFSA-N 503.393 4.083 30 40 KIEB COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc(Br)c1O 97953913 JMESYVNMCQAWQL-JLCFBVMHSA-N 545.430 4.017 30 40 KIEB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCN(Cc3ccccc3)C4)cc2)C[C@@H](C)O1 97963471 STUYVSFBUQKXOL-BGYRXZFFSA-N 550.706 4.228 30 40 KIEB COc1cc(OC)c(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 101310314 FYHGROIWJDFOFD-SNWSGVOOSA-N 610.154 4.095 30 40 KIEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1 102931467 MZRSERXSBSLSQY-TXTDGAROSA-N 557.603 4.236 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)cc1 103827194 BPXHOMQPYJIQIH-DBXPASCUSA-N 548.661 4.161 30 40 KIEB C#CCOc1c(Br)cc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OC)cc2)cc1OC 408576711 YDLDMOAYOUNAMM-FQEVSTJZSA-N 533.404 4.478 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(I)cc(I)c4OC(C)=O)c(=O)n32)cc1 408851805 GIDMZOAZPWALME-MFUBYVTQSA-N 770.383 4.498 30 40 KIEB C/N=C1/S/C(=C/c2cc(I)c(OCc3ccccc3C#N)c(OC)c2)C(=O)N1C 408930155 SRENBRZYJTWOHA-VKQGOKDISA-N 519.364 4.282 30 40 KIEB CCCCCC(=O)N/C(Cc1ccc(O)cc1)=C(\O)N=C(C(=O)NCCCCCC(N)=O)[C@@H](C)CC 1560405421 WUAFFYDIUFRVFN-ULQIVFHXSA-N 502.656 4.007 30 40 KIEB C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3sc4c(c3C(=O)OCC)CCN(C)C4)nc21 2745936 LXGBTZVHSYUNNC-UHFFFAOYSA-N 522.656 4.122 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C(=O)OC)cc1 100593272 SRGGGISYTNJMFV-ZBLYBZFDSA-N 535.593 4.042 30 40 KIEB N#C/C(C(=O)Nc1ccccc1)=c1\s/c(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)n1-c1ccccc1 101025303 QVTRNXSLUJFKJP-WIVSVQHBSA-N 534.553 4.209 30 40 KIEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(C)C)cc1OCC 102879139 NIOCYTFQRRLKCG-XCSSDTEYSA-N 508.615 4.181 30 40 KIEB N#C/C(C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)=c1/s/c(=C\c2ccc([N+](=O)[O-])cc2)c(=O)n1Cc1ccccc1 150470239 NIMZUTCUTKBIGG-OWDQCQQASA-N 641.753 4.303 30 40 KIEB C=CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(F)cc1)C(C(=O)OCC)=C(C)N=2 408798895 GIQOPQPJEVTRQH-CVGPFBNFSA-N 512.990 4.156 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCc2ccccc2)c(OC)c1 408941246 CONRWNLEAHAPFJ-BJKSROFISA-N 639.105 4.448 30 40 KIEB COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1O 409298879 PVWCTGROJPPXSC-UHFFFAOYSA-N 542.171 4.483 30 40 KIEB C#CCOc1c(Br)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409307230 RSPAKKSOUSLLHY-UHFFFAOYSA-N 534.164 4.286 30 40 KIEB COC(=O)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 15413802 BVJKUJZBNOAWND-HSZRJFAPSA-N 507.564 4.373 30 40 KIEB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F 101311692 ODTIBGXNJRXUOK-PITQIPGUSA-N 612.543 4.326 30 40 KIEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1 101317588 UHPURUXCHVWECC-DSUZULOTSA-N 510.612 4.249 30 40 KIEB C=CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OCC 408943590 LQCRMWKYEGEESB-MLGNGQMDSA-N 599.105 4.432 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2ccc(Br)cc2)o1 408958970 XPWDYGVQVFQBBQ-AGISTJLNSA-N 613.465 4.230 30 40 KIEB C=C(C)COc1cccc([C@@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)c1 604405567 QRQKUGASARYKMO-UQXKGILASA-N 634.085 4.144 30 40 KIEB biogenic CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(OC)c(OC)c1 9403377 ALTGRFTXKNFRKS-IOUQRVAPSA-N 508.615 4.181 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C(C)C)cc2)C(C(=O)OC)=C(C)N=3)cc1OC 16606957 UIFWEIPJICHXQG-SJJVXOANSA-N 518.635 4.105 30 40 KIEB Cc1cccc(-n2c(SCC(=O)Nc3cccc(S(=O)(=O)/N=C4\CCCN4)c3)nc3ccccc3c2=O)c1C 97979480 TXLNXFUPZBRSRD-UHFFFAOYSA-N 561.689 4.204 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 102495177 PHTZCKJAQUFSPF-CJJGVWJISA-N 506.643 4.445 30 40 KIEB C=C(C)CN1C(=O)[C@]2(N[C@H](Cc3ccccc3)[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]32)c2ccccc21 103012538 HTPUQDFPACVWLH-JNZBYCBKSA-N 512.009 4.478 30 40 KIEB C=CCNC(=S)N(CCN(CP(=O)(OCC)OCC)C(=S)NCC=C)CP(=O)(OCC)OCC 104000751 BJPOWEOEKZVBRW-UHFFFAOYSA-N 558.644 4.159 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(OCc2cccc(Cl)c2)c(OC)c1 408949691 LSPUSZPGNLXNOE-KGQXXAMVSA-N 639.105 4.448 30 40 KIEB C#CCOc1c(Br)cc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(OCC)cc2)C1=O 409050161 ZQUFZQMDWZZYLP-GZTJUZNOSA-N 548.187 4.289 30 40 KIEB O=C(O)COc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 409317502 UPRUHGXSGZFACP-UHFFFAOYSA-N 529.347 4.461 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409346293 MFBPBHJEWBHDDI-HNNXBMFYSA-N 514.007 4.126 30 40 KIEB Cc1cc(/N=C\c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)ccc1I 409378331 OAGAVRPOVAPLLY-FMCGGJTJSA-N 543.199 4.350 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCOC)cc1OCC 9243933 RTXZYGKJSSNQQE-VWLOTQADSA-N 509.555 4.036 30 40 KIEB CCOc1cc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)ccc1O 97952567 RIPRLRGMVWHSCH-FQEVSTJZSA-N 524.551 4.134 30 40 KIEB CCOc1cc(Br)c(N2/C(=N\C(=O)Cc3ccc(OC)c(OC)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC 101311323 AXNIOSFJDVUMRJ-KCRZCSGZSA-N 613.552 4.108 30 40 KIEB C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(F)cc43)[C@@]23C(=O)Nc2ccccc23)c1 101336288 HKRZBZZOCOPOSA-GLKSXAEWSA-N 523.564 4.405 30 40 KIEB NS(=O)(=O)c1cccc(NC(=O)c2ccc(/N=C3/C(=O)N(Cc4ccccc4)c4ccccc43)cc2)c1 102937434 ZBPOYNCACHIGHJ-URGPHPNLSA-N 510.575 4.254 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCC#N)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 409029518 ANBXYGCEQQEQAT-YXDQGSNCSA-N 671.526 4.167 30 40 KIEB CCOc1cc(/C=C2\C(=O)ON=C2C)cc(I)c1OCc1ccc(C(=O)O)cc1 409092632 XKIRNTJOVMOWOS-PXNMLYILSA-N 507.280 4.283 30 40 KIEB O=C1[C@@H]2C3c4ccccc4C(/C=N/N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@H]67)[C@H]5C4=O)(c4ccccc43)[C@@H]2C(=O)N1Cc1ccccc1 409227664 ZMWNQEUPAFDIJW-QGAGRYRZSA-N 579.656 4.272 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409349874 RSHAJTMFFOUXCH-OAHLLOKOSA-N 514.007 4.126 30 40 KIEB C#CCOc1c(CC=C)cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1OCC 409379425 XIEKXEKVQTXFEC-UQQQWYQISA-N 516.619 4.447 30 40 KIEB C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccccc3)c(OCC)c2)C(=O)NC1=S 16688599 BJPQEFUASIXTJO-GZTJUZNOSA-N 501.402 4.240 30 40 KIEB Cc1nn(CCC#N)c(NC(=O)c2ccc(Cl)cc2)c1[P@@](=O)(Nc1ccc([N+](=O)[O-])cc1)N1CCOCC1 17307513 UYLJIUCVEUCOTK-KXQOOQHDSA-N 557.935 4.182 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCCN(CC)CC)cc1 20131961 ZIGIHBIVPNGDRT-DEOSSOPVSA-N 511.619 4.127 30 40 KIEB Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2c(C)cc(Br)cc2C)c1 32507228 UIMACCUIZYXOAX-MQJFURQDSA-N 507.475 4.218 30 40 KIEB CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC 97967201 CKAJNDRICDBQIM-NGOKVRLYSA-N 550.652 4.108 30 40 KIEB O=C(/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 97983869 ABNYBUOGCHWFSO-NFFVHWSESA-N 622.872 4.008 30 40 KIEB CCOc1cc(Br)c(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCC 101311265 FHMFRVAGQPMABU-MTANOCOASA-N 567.527 4.399 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 106374825 SBTLRQGYEXMOBQ-MRXNPFEDSA-N 544.475 4.386 30 40 KIEB C[C@@H](CC(=O)C[C@@H](C)C(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O 257712628 YTVGSCZIHGRVAV-BFLRAGCSSA-N 514.659 4.340 30 40 KIEB endogenous,in-man C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc1OCC 409144209 NNXRODPDNYGJHN-XDHOZWIPSA-N 526.973 4.210 30 40 KIEB O=C(COc1ccccc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O)N1CCOCC1 409330560 BJGKVGTXROACMN-UHFFFAOYSA-N 553.457 4.327 30 40 KIEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)cc1OCC(=O)O 409407118 ZZYXWRJYBMIEMQ-UHFFFAOYSA-N 508.328 4.180 30 40 KIEB COCCOCc1ccc(CNC(=O)c2csc(Nc3cccc([C@@H]4CCCN4CC#N)n3)n2)cc1 585292840 AWHGETQZFVZVJY-QHCPKHFHSA-N 506.632 4.035 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OC(C)=O)c(OC)c1 1531230375 ULIFOMJRUISIFX-XIXVAHAYSA-N 502.365 4.497 30 40 KIEB C[C@@H]1C[C@@]2(O[C@H]3C[C@@]4(C)[C@@H]5CC[C@H]6C(C)(C)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)CC[C@]6(C)[C@]5(C)CC[C@]4(C)[C@@H]31)O[C@H](O)[C@]1(C)O[C@H]21 2060990662 UJEUUZOTIVXLHG-LKYPPBPESA-N 634.851 4.123 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cn(CC#N)c4ccccc34)c(=O)n2[C@H]1c1cccc(OC)c1 2173880 ZSZLZCHZCOQDNR-CLNXTWJPSA-N 574.662 4.422 30 40 KIEB COc1ccc(CN2C(=O)[C@](NC(=O)c3cccc(OC)c3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 2244858 FPJCWEJNULKMQC-SANMLTNESA-N 516.516 4.420 30 40 KIEB COC[C@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C(F)(F)F)c2)CC1 9380764 UWRNXODSMDSXTO-PXNSSMCTSA-N 513.520 4.160 30 40 KIEB COc1ccc(C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)cc1S(=O)(=O)N1CCCC[C@H]1C 14357760 RXGDCHIAQAKYKO-VKELSTCCSA-N 526.655 4.296 30 40 KIEB Cc1c(/C=C2\SC(=S)N(CCCc3ccccc3)C2=O)c(N2C[C@H](C)O[C@H](C)C2)n(C)c(=O)c1C#N 18228589 OOXWTQXLQKSKJL-OWLAEVIISA-N 522.696 4.013 30 40 KIEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 102497334 RUJFDJFCVACWIU-YELMDPSYSA-N 554.643 4.343 30 40 KIEB Cc1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C 226816481 JJRMZFLTMJJAGP-GOQIDCJHSA-N 543.711 4.041 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(C)n(-c2ccc(Cl)cc2)c1C 408939027 AXOBIMPNWOBMHR-BTVNKTNVSA-N 596.084 4.268 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2sc3c(c2C#N)CCCC3)c1C 408946883 IWOFODCBEMECEN-MCZUBNKPSA-N 646.770 4.427 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 408958144 VIRRYRVTVYDTIK-FJPUGJPESA-N 658.462 4.138 30 40 KIEB C#CCOc1ccc(Cl)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OC(C)C)c(OC)c1)C(C(=O)OCC)=C(C)N=2 409045267 PEWGZVDZZNQSGA-QTTRZTASSA-N 581.090 4.260 30 40 KIEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3ccccc3C#N)c(OCC)c2)C1=O 409076635 BJCMKEJHVIQSPL-HMAPJEAMSA-N 506.580 4.494 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1O[C@H](C)C(=O)O 1531255896 UMCBEAYFNUWIPN-NXYZXBHKSA-N 515.408 4.302 30 40 KIEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccc(OC(=O)c2ccco2)cc1 1798870 VQWSJNQBNLBMMA-ZDQFFALBSA-N 561.015 4.430 30 40 KIEB CN(C)CCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc(Cl)cc2)c2ccccc2S1(=O)=O 36612753 HULBGMCYOOPZRG-UHFFFAOYSA-N 510.999 4.314 30 40 KIEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)cc1OCC 102895598 NZBQDNVBVKTUIE-CZNAVJSXSA-N 524.614 4.019 30 40 KIEB COC(=O)COc1c(I)cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1I 408794894 KKYFSUXQWNZWEZ-IBGZPJMESA-N 671.225 4.189 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1OCC 408812280 SBIAMTGHLSWOGG-GXDHUFHOSA-N 503.736 4.180 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1 408817846 UQUFUGIPGMJYDP-YVBHXKDBSA-N 583.641 4.397 30 40 KIEB CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(I)c1OS(=O)(=O)c1ccc(C)cc1 408880629 HMTQRJAGNVJROI-BUVRLJJBSA-N 600.456 4.078 30 40 KIEB C=CCOc1ccc(Cl)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC)c(OCC)c1)C(C(=O)OC)=CN=2 408956254 ZGAQNNPZSBFQJU-VVIXHQMUSA-N 555.052 4.034 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cn(CC#N)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)cc1 408990645 XVCXZWDAIHELIA-ZHGFHMGHSA-N 574.662 4.422 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 409030851 FLLGDUQANQZXTJ-ZSJKCPIUSA-N 656.555 4.268 30 40 KIEB C#CCOc1c(OC)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409296504 HVRDPWUJBDKPDI-UHFFFAOYSA-N 513.348 4.268 30 40 KIEB COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2ccc3c(c2)OCCO3)C4=O)cc(OC)c1O 1082732968 JQFVMGSFEUEHTQ-LVGSUZFTSA-N 502.475 4.238 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)C(=O)O)c(I)c1 1531325293 KLVJRFRCWDGLAQ-ZFILKEQLSA-N 584.208 4.450 30 40 KIEB CCCCCC(=O)N/C(Cc1ccc(O)cc1)=C(/O)N=C(C(=O)NCCCCCC(N)=O)[C@@H](C)CC 1560405414 WUAFFYDIUFRVFN-HCARZHHNSA-N 502.656 4.007 30 40 KIEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccc(C(C)(C)C)cc3)oc12 9271594 SFSQFRUTIQTCDJ-NPJIAGGLSA-N 518.610 4.493 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(CC)CC)cc1OC 20290780 QMLUZMBGWPCFND-AREMUKBSSA-N 524.614 4.175 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 101315767 OLYCYHZFPVRZRF-SLUDSCIMSA-N 599.653 4.323 30 40 KIEB Cc1ccc(S(=O)(=O)NN=C(c2nc3ccc([N+](=O)[O-])cc3nc2O)[C@H](O)c2ccc([C@@H](O)C(=NNS(=O)(=O)c3ccc(C)cc3)c3nc4ccc([N+](=O)[O-])cc4nc3O)cc2)cc1 263608842 UKCSJHCKSPCKAU-XPSQVAKYSA-N 908.888 4.250 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cn(Cc2ccccc2C#N)c2ccccc12 408950563 MIHPUEHKTBGLTG-FQSDNPLSSA-N 622.682 4.082 30 40 KIEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(I)c1O[C@H](C)C(=O)OC 409304742 KUDJQFHWGKGTGD-GFCCVEGCSA-N 614.234 4.293 30 40 KIEB C=CCc1cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)O 409310900 CNDIRRVSNVNZQO-UHFFFAOYSA-N 514.376 4.194 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(=O)O)c([N+](=O)[O-])c1 1531281958 BRODJWVFIQVGET-NUGSKGIGSA-N 523.727 4.019 30 40 KIEB COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc24)C(C(C)=O)=C(C)N=3)cc(OC)c1OC 8425789 ZXLQDMLMYHVUQG-JYXZFHPPSA-N 544.629 4.012 30 40 KIEB COc1ccc2c(CCN/C(=N\C(=O)c3ccc(OC)c(OC)c3)Nc3nc(C)cc(C)n3)c[nH]c2c1 8758442 VUQRHMXQRWFWJA-UHFFFAOYSA-N 502.575 4.041 30 40 KIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@]23C(=O)N(CCC)c2ccccc23)cc1C 9557640 ATBMQFJHUCRREX-JRPXNJEYSA-N 516.594 4.228 30 40 KIEB C=CCN(CC(=O)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)S(=O)(=O)c1ccc(Cl)cc1 40556187 GQWWUQGTWDPZAW-DEOSSOPVSA-N 509.031 4.493 30 40 KIEB COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 101316914 FVPVQPAFTVFBEK-ZIUIFVFQSA-N 518.966 4.212 30 40 KIEB COc1cc(CN2C(=O)[C@](NC(=O)c3cc(OC)c(OC)c(OC)c3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc(OC)c1 102879102 ASXJRHUMMRXLEU-LJAQVGFWSA-N 606.594 4.446 30 40 KIEB COc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(Br)c1OCc1ccccc1C#N 408692352 KOAMELRWBNKZTR-VXLYETTFSA-N 524.371 4.313 30 40 KIEB C#CCN1C(=O)S/C(=C/c2cc(I)c(OCc3ccc(C(=O)O)cc3)c(OC)c2)C1=O 409039084 BJFBKLBMCPLTIA-WOJGMQOQSA-N 549.342 4.247 30 40 KIEB C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O 409204627 BXTSEVIEYHFADH-RGVLZGJSSA-N 531.384 4.460 30 40 KIEB COc1ccccc1-c1noc(CNC2=CC(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)n1 604405389 RTUOAJZEQFCZCL-SRGMZFCMSA-N 525.945 4.012 30 40 KIEB biogenic CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@@H](C)C(=O)O)c(OC)c1 1531245256 VIWFHRFVSBWWFP-FKPGFKQPSA-N 532.391 4.424 30 40 KIEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(Br)cc2)s1 9456083 PFQIGOVFZHWLJK-GOSISDBHSA-N 514.357 4.163 30 40 KIEB CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc(Cl)c1O 97939640 KUZARHMOMPKZLI-XFPJRNFQSA-N 538.062 4.354 30 40 KIEB O=C(CSc1nc2ccc(/N=C/c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2s1)NC[C@H]1CCCO1 100473251 SAHYYDQQSQXACF-YMSFFTPVSA-N 541.655 4.179 30 40 KIEB Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)O)cc3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 101736965 KAQGFASVWDMITR-UDWIEESQSA-N 530.631 4.436 30 40 KIEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OCC 102521157 RHHNYZHYBKJZAV-IUKMQXEJSA-N 505.571 4.201 30 40 KIEB C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 223237593 LFWHTKUPHDMBTE-HKBQPEDESA-N 589.758 4.355 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(C(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1 408736155 IPPMJXDLAPLFNK-KDSDTBODSA-N 502.636 4.487 30 40 KIEB C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1Br 408827074 MCLRARXGJAAFLY-OCEWKHMESA-N 595.515 4.360 30 40 KIEB COC(=O)C1=C(C)N(c2ccc(F)cc2)/C(=C/c2ccc(CNS(=O)(=O)c3ccc(C)cc3)o2)C1=O 408878745 ARGRKSJGNLMMKR-OEAKJJBVSA-N 510.543 4.083 30 40 KIEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(Br)c2)C(=O)NC1=S 408902088 FSGUFBPDEDSZFV-LZYBPNLTSA-N 516.804 4.366 30 40 KIEB C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccccc3C#N)c(Br)c2)C(=O)NC1=S 408903645 VHLZDTUNILXVSQ-LZYBPNLTSA-N 561.255 4.475 30 40 KIEB C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2cc(Br)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)c2ccccc21 409389766 RWDHNHDWXIJQFO-SPICPHANSA-N 622.541 4.252 30 40 KIEB O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccc(Br)c2)/C1=C(\O)c1ccc(Cl)cc1 9067061 IODYLYKBCYQEJL-JBCNATCCSA-N 519.823 4.247 30 40 KIEB O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 32507564 LEHJHJOAKIPCFG-TUBZRUKKSA-N 504.939 4.083 30 40 KIEB CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@H](CC(C)C)C(=O)O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 70691946 QJYRTSQMRUJKHG-YMLFHJQBSA-N 601.737 4.328 30 40 KIEB biogenic CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC 97969488 STCQVQGQKFBOOP-LGGPFLRQSA-N 564.679 4.498 30 40 KIEB CCOc1cc(Br)c(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCC 101311130 LNYZCBZWJCRODX-RPPHORKFSA-N 539.473 4.162 30 40 KIEB C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1I 150359796 SMEHUMDRPQENRE-SQWSFHKJSA-N 716.360 4.081 30 40 KIEB CCOC(=O)c1c(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)sc2c1CCCC2 408742571 RSYCOIIENYQSNF-SWKNLOBNSA-N 534.457 4.333 30 40 KIEB C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)C)cc2)C(C(=O)OCC)=C(C)N=3)c1 408860226 YZTHHWWRCAFMGL-FCYPAOMHSA-N 518.635 4.150 30 40 KIEB Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccc(I)cc3)cc2)cc1 409000191 MUKAPKMMAAMDEJ-OEAKJJBVSA-N 506.365 4.491 30 40 KIEB C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC 409037646 UDYMYWLGDITDKI-YIECNSLDSA-N 762.619 4.317 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(N)=O)c(Cl)c1 409316781 ZVEGCVWXGKUZDF-UHFFFAOYSA-N 512.191 4.165 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc([N+](=O)[O-])c1OCC(N)=O 1531277915 FUPADTCIRXMBLE-JKPUNKBFSA-N 581.221 4.090 30 40 KIEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1OCC 9328700 VGVJKNMJFNYTNX-BFLOGMOSSA-N 508.615 4.181 30 40 KIEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCc3ccccc3)c(OC)c2)c1 20228306 OLSYCLXLLCCHTP-MHZLTWQESA-N 516.594 4.423 30 40 KIEB C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CCN(C(O)(c4ccccc4)c4ccccc4)CC3)C(=O)O[C@@H]1C2 20410924 OTDIQTBCQZWOSR-DDSJJLRMSA-N 516.682 4.025 30 40 KIEB biogenic C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C2=C(N=3)c3ccccc3CC2)cc1 58834346 VISLPIDVWNBKBH-HSUOJCLFSA-N 504.611 4.339 30 40 KIEB COc1ccc([C@@H]2N(/C(CN3CCCC3)=N\S(=O)(=O)c3ccc(C)cc3)CCN2S(=O)(=O)c2ccc(C)cc2)cc1 97961126 LPEFRLKTUBPZFS-HNWSYWITSA-N 596.775 4.200 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1 100618294 SJLHIACVRBVNDV-USDTVRPUSA-N 565.651 4.258 30 40 KIEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 101287046 PLUIJAYJRGSPDE-AYWGPLOBSA-N 506.511 4.200 30 40 KIEB O=c1c(/C=N/c2ccc(OC(F)(F)F)cc2)c(Sc2nnnn2-c2ccccc2)nc2ccccn12 102941879 SALWMTFJTPBRNX-MZJWZYIUSA-N 509.473 4.471 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 103723280 RLXZSPNPZNTNPP-UHFFFAOYSA-N 536.441 4.449 30 40 KIEB C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCc1c[nH]c2ccccc12 118919052 PGVGEKBYSWMLLF-SPOBUHOHSA-N 602.728 4.161 30 40 KIEB COc1cccc(CNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)c1OC 118920611 XUIRARHEAYONMM-HCQCDIKSSA-N 595.733 4.476 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(C2CCCCC2)c1C 408956393 RIYGMUOMMJXILZ-DTGKKMCQSA-N 567.687 4.131 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OC)c1OCc1ccccc1Cl 408958133 VIBGMEXBEDSREE-SPTQHHDASA-N 639.105 4.448 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCc1ccc2c(c1)OCO2 409407902 VYOCJYJGXCNVIG-FLBGIQCYSA-N 539.382 4.297 30 40 KIEB CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCCC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O 1084637575 IEGNCHYYEPABQL-KIZCMIFRSA-N 764.869 4.054 30 40 KIEB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NN=C(C(=O)c3ccccc3)C(=O)c3ccccc3)cc2)n1 672257 GUBCDYYHCODVLQ-UHFFFAOYSA-N 513.579 4.428 30 40 KIEB C[C@@H]1CCc2c(sc(NC(=O)COC(=O)c3ccc(S(=O)(=O)Nc4ccccc4)cc3)c2C#N)C1 6093410 FOQPSQFXLFIONH-MRXNPFEDSA-N 509.609 4.341 30 40 KIEB Cc1cc(C)nc(N/C(=N/C(=O)CSc2nnc(C)s2)NCCc2c[nH]c3ccc(Cl)cc23)n1 18223143 RILCRUIQZJBGBX-UHFFFAOYSA-N 515.068 4.307 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2cc(Br)c(O)c(OC)c2)nc1C 97970638 YJBLLJNHDOSJKS-IBGZPJMESA-N 617.430 4.269 30 40 KIEB CCOC(=O)[C@@H]1C(=O)C2=C(c3c(C)nn(C)c3N[C@@H]2c2ccc(N(C)C)cc2)[C@@H](C(=O)OCC)[C@H]1c1ccccc1 100998614 YPLDYNWYPGTXBW-CJLVWDJLSA-N 556.663 4.440 30 40 KIEB COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2ccc(OC)c(OC)c2OC)C4=O)cc(OC)c1O 253403847 HMYFNWFJZIMMBJ-KQFRHJRUSA-N 534.517 4.492 30 40 KIEB CNCc1cc(C)nc(Sc2nc3ccc(N4C(=O)c5cccc([N+](=O)[O-])c5C4=O)cc3s2)c1C#N 408750872 SSZKMGDCETTYTJ-UHFFFAOYSA-N 516.564 4.451 30 40 KIEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC 408940011 BQIDQANEYBDYPI-ZJZHBOIVSA-N 579.678 4.293 30 40 KIEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(Br)ccc2OCC(=O)O)C1=O 409008166 VRSZBHNBIQTVSU-WQRHYEAKSA-N 546.395 4.082 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1OCc1ccc(C(=O)O)cc1 409067570 FJZIJUMWECYICB-OEAKJJBVSA-N 557.515 4.276 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O[C@H](C)C(=O)OCC 409333874 KCBXMZGBKHBCHJ-CQSZACIVSA-N 531.363 4.232 30 40 KIEB Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(F)cc1 8817046 XMVOQZQLRNSKTD-SANMLTNESA-N 510.606 4.470 30 40 KIEB CCC[C@H]1CO[C@@](Cn2c[n+](CC(=O)c3ccc([N+](=O)[O-])cc3)cn2)(c2ccc(Cl)cc2Cl)O1 8926233 QILFIAMYYHHERX-WMZHIEFXSA-N 506.366 4.337 30 40 KIEB C=CCN1C(=O)[C@](O)(CC(=O)c2ccc(I)cc2)c2cc(Br)ccc21 10059133 UQGLOWKZNVPMIB-IBGZPJMESA-N 512.141 4.047 30 40 KIEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC 20231629 WZIVRNJKFYHPCY-AREMUKBSSA-N 508.615 4.093 30 40 KIEB COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc(Br)c1O 98047887 CJMWYPQGRNCTSN-GIGQVBGESA-N 558.410 4.430 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C 102542835 MAGPJCHDYORYBX-HVESIFNPSA-N 513.915 4.426 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCc2ccc(C(=O)O)cc2)c(OC)c1 408947307 IZBPXTGBRHCAGL-PZTKYJRTSA-N 727.565 4.255 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OC)c1OCc1ccc(Cl)cc1 408958329 VSSNVWVYCOXWII-DPRDKXMKSA-N 639.105 4.448 30 40 KIEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 409249278 KARVTZIIOZBLTB-BUVRLJJBSA-N 572.574 4.451 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409340692 AQTMIGFFCVEQQX-JOCHJYFZSA-N 507.616 4.329 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1O[C@@H](C)C(=O)O 1531263055 FWSTYYZOJLRWNO-ZGUVFNMESA-N 517.336 4.144 30 40 KIEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Br)cc1)c1cc2ccccc2o1 1451252 RMTZYZDHQGGUFP-HSZRJFAPSA-N 525.399 4.496 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(OC)cc1OC 8415910 DIXGCUVHUUVPFM-XCRWMPKNSA-N 549.620 4.426 30 40 KIEB COc1cc(/C=N/Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[N+](=O)[O-])cc(OC)c1O 12311307 VOKVWZUQRYBCNA-FSJBWODESA-N 506.924 4.218 30 40 KIEB CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)c1 15837128 WODGQFPWECYJCF-DCFHFQCYSA-N 520.626 4.099 30 40 KIEB N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)/c1=N/C(=O)c1ccccc1Br 15906131 QPZYRHCPWBGVNE-JJKYIXSRSA-N 510.351 4.073 30 40 KIEB COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CO/N=C1\C=C[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@H]12 70700410 OPANMDJNUGRZNI-ZMYXJEMXSA-N 595.693 4.363 30 40 KIEB C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(OC(=O)COc2ccc(OC)cc2)cc1 101330345 PADSYAVQTGBERX-UHFFFAOYSA-N 533.577 4.373 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@@H]2c2cccnc2)nc1C 102611011 NLOQYSKQWFVOFI-NHFXJNLRSA-N 507.568 4.437 30 40 KIEB Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)cnn1-c1ccccc1 102865633 QNLWROADDNLDFL-ONQGDUAMSA-N 528.653 4.232 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 103904189 AUUUJLWTVJTHBQ-NULZLWRNSA-N 565.651 4.258 30 40 KIEB C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)O)[C@H](O)c5cccc([N+](=O)[O-])c5)CC[C@]4(C)[C@H]3CC[C@@]21C 118919067 GUUYBACHNMXKAX-CIULEAIYSA-N 583.682 4.284 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cn(Cc2ccc(C#N)cc2)c2ccccc12 408950063 MACGDDJNCBGQJB-UAJVVIKVSA-N 622.682 4.082 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCC#N)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 409029516 ANBXYGCEQQEQAT-ITIZVALFSA-N 671.526 4.167 30 40 KIEB C=CCOc1c(I)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1I 409108115 RUWVSIRESNLKKA-TVNQGELYSA-N 599.184 4.058 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)ccc1O 409337509 WAHAZEQFARLSRT-AHNSQEAUSA-N 582.678 4.387 30 40 KIEB COc1cc(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1ccc2c(c1)OCO2 409357007 HZVXBLQXYJIKAN-UHFFFAOYSA-N 524.327 4.063 30 40 KIEB C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OCC)c1OCC(=O)Nc1ccc(F)cc1 409407860 VQSLDNRPTSZRBY-QSCAOHDJSA-N 517.557 4.111 30 40 KIEB Cc1ccc(OS(=O)(=O)c2cc(Br)ccc2Br)c(/C=N/N=C2\NC(=O)[C@H](C)S2)c1 8400502 NVFLKMYWFVIMKA-PQDFQZGZSA-N 561.277 4.229 30 40 KIEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 70698348 FRXNTGWAGPVGFD-ZVYJCFFSSA-N 615.837 4.149 30 40 KIEB C=C1[C@@H](C(=O)Nc2ccc(I)cc2)[C@@H]1C(=O)Nc1ccc(I)cc1 97983368 VAKDIXJAPSSPRM-HZPDHXFCSA-N 544.130 4.275 30 40 KIEB Cc1cc(C)cc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 226454245 JKYQBOICYNIBNA-GQDSBCQISA-N 543.711 4.041 30 40 KIEB CSCCOC(=O)COc1ccc(/C=N/c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)cc1 408729949 LLTLMOWCOWCIKN-MTDXEUNCSA-N 524.664 4.469 30 40 KIEB COc1cc(/C=C2/SC(=Nc3ccc(Br)cc3)NC2=O)cc(I)c1OCC(=O)O 408748299 BNDZTFLNAUDMAL-OVCLIPMQSA-N 589.205 4.417 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCc3ccccc3C#N)c(=O)n2[C@H]1c1cccs1 408765911 BTBVUOSRULVQDK-RISWYLRJSA-N 571.680 4.319 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(I)c3OCC#N)c(=O)n2[C@H]1c1ccc(OCC)cc1 408825562 KGECOCICLLHQEV-VZIOXZNFSA-N 663.921 4.357 30 40 KIEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(OC)c(OC)cc2Br)C1=O 409051361 CONHNSUUZDAJGZ-WQRHYEAKSA-N 518.385 4.328 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc(OC)c1OCC 409134413 SHKLUFUHPQMKJG-KGENOOAVSA-N 508.571 4.282 30 40 KIEB Cn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 409362109 SHGMWHJNTXLSQM-ZHACJKMWSA-N 527.075 4.341 30 40 KIEB COc1ccc(NC(=O)C[C@H]2SC(=NS(=O)(=O)c3ccc(C)cc3)N(c3ccccc3)C2=O)cc1 2032946159 MINCAPYYYLZMMK-JOCHJYFZSA-N 509.609 4.226 30 40 KIEB COc1ccccc1CN1C(=O)[C@@](NC(=O)c2ccc(OC)c(OC)c2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O 2406042 KYTIKZPWBCNCEG-HHHXNRCGSA-N 546.542 4.429 30 40 KIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)ccc2OC)cc1Cl 9174183 WJTQOMHTPFHVJC-QHCPKHFHSA-N 502.995 4.286 30 40 KIEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)cc1OCC 9424906 MVAYDFXXJUQIKH-VWLOTQADSA-N 511.571 4.260 30 40 KIEB O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1 32508167 DNEHUJGXFVQKCA-UEKNMVOQSA-N 506.649 4.500 30 40 KIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2O)[C@H]1c1ccc(C(=O)OC)cc1 101162848 RIKQYEUYNBTOBZ-JOCHJYFZSA-N 545.430 4.252 30 40 KIEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCCC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102874356 LAOVWMCESNMZDC-UUALVTFQSA-N 520.626 4.184 30 40 KIEB C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 223521674 ZUQLWRRZNIDPOB-WJOKGBTCSA-N 575.731 4.485 30 40 KIEB C=CCOc1cc(Br)c(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1OCC 408918682 NRZOKEBGBZGHMU-YBEGLDIGSA-N 505.365 4.383 30 40 KIEB CCOc1cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc(I)c1OCC(=O)O 408962175 QSNULBVRWRIMJN-LICLKQGHSA-N 554.362 4.054 30 40 KIEB COc1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)cc(I)c1OCc1ccc(C)cc1 409197500 HDFKDVMSVXJHIP-XODNFHPESA-N 577.398 4.399 30 40 KIEB Cc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c2ccccc2n1CC(=O)N1CCOCC1 409299926 WAPNGXJDHLAMCK-UHFFFAOYSA-N 511.626 4.448 30 40 KIEB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1OCC(=O)Nc1ccc(F)cc1 409400134 PEUQRDPEUDAHER-XKZIYDEJSA-N 563.538 4.053 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@H](C)C(=O)OC)c([N+](=O)[O-])c1 1531283116 FKXGVECEFLIGHF-WOLHVBPDSA-N 561.389 4.241 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)cc1OC 8415912 CJBSGIZFQULTOO-FDJWOJMMSA-N 549.620 4.426 30 40 KIEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 9240699 KXLONGDFVJAYBX-CJJGVWJISA-N 508.615 4.015 30 40 KIEB Cc1cccc(Oc2ccc(Cl)cc2N2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 100936841 QTAMBKZTLIJZRH-ORRJLZPJSA-N 523.032 4.297 30 40 KIEB Cc1ccc(Cl)cc1N1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 101303614 PKYKWJSORXAJKI-GJVYHPQESA-N 564.129 4.386 30 40 KIEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1 101315210 UGMVKLPYQYNWHC-UUALVTFQSA-N 520.626 4.183 30 40 KIEB COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc(Br)c1O 102883542 GTDWPARDSGWEEX-NMSSPVSYSA-N 568.424 4.195 30 40 KIEB COc1ccc(N2C(=O)/C(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)C(=O)NC2=S)c(OC)c1 103780974 SHWOIJHIQIIKFC-YDZHTSKRSA-N 522.586 4.410 30 40 KIEB C#CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)cccc1OC 103789173 NMJMJNKGKWMRQI-LUDQZLGDSA-N 576.980 4.015 30 40 KIEB C=CCOc1c(Br)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1I 408751048 VTSRBHIYOAHKQC-UWVJOHFNSA-N 503.094 4.368 30 40 KIEB O=[N+]([O-])c1cccc(S(=O)(=O)Oc2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2Br)c1 408755997 QGOGMQHYMPYBFI-SRZZPIQSSA-N 566.302 4.387 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OCc2ccccc2Cl)c1 408959011 XWLNKLMUFJNVGU-KKPDBWAYSA-N 609.079 4.440 30 40 KIEB CCN1C(=O)/C(=C/c2ccc(O[C@H](C)C(=O)O)c(OC)c2)SC1=Nc1ccc(N2CCOCC2)cc1 409017515 XBRZGYIZUNYMJN-NZMVFNOISA-N 511.600 4.008 30 40 KIEB O=C(COc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1)N1CCOCC1 409296884 RXXFEMPKPBGXOZ-UHFFFAOYSA-N 536.510 4.202 30 40 KIEB N#Cc1ccccc1COc1c(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Br)cc1[N+](=O)[O-] 409400562 UBRUAIJIHVGIGN-JAIQZWGSSA-N 519.311 4.269 30 40 KIEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)c1OCC(=O)N1CCOCC1 1531382730 JDNDYXJALGNUKF-FDAWAROLSA-N 591.462 4.345 30 40 KIEB CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C(=O)[C@]2(NS(=O)(=O)c1ccc(Cl)cc1)C(F)(F)F 3626765 HZFFAPVTMJZPRG-NRFANRHFSA-N 516.925 4.198 30 40 KIEB CCOC(=O)c1sc(NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c(C#N)c1C 8833004 JXJYSOWKSXGARO-UHFFFAOYSA-N 501.590 4.130 30 40 KIEB Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccc(Cl)cc4Cl)n(C[C@H]4CCCO4)c3nc12 62700646 ASSBAXKPJOADOS-XKXFLAFKSA-N 508.365 4.056 30 40 KIEB N#Cc1c(NC(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)sc2c1CCCC2 97979753 JQZNDNNOOUDJGL-SDNWHVSQSA-N 547.658 4.445 30 40 KIEB CCOc1ccc(NS(=O)(=O)c2ccc(OC)c(N/N=C3/C(=N)N(c4nc5ccccc5[nH]4)N=C3C)c2)cc1 97982648 SDROENQCYHPICW-KWSKBAKGSA-N 546.613 4.412 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 408981567 IGKOCAKVEBJUDP-KUSDHMTMSA-N 625.703 4.254 30 40 KIEB C#CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1OCC 408983619 MWQCSHMSFYYEIQ-SXGWCWSVSA-N 564.763 4.330 30 40 KIEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(Br)cc1OCC(=O)Nc1ccccc1 409094978 ARNCRBBLEDRMQE-WYMPLXKRSA-N 500.309 4.224 30 40 KIEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)c3ccccc3)C2=O)cc1OC 409219029 MMIXAKBCMYPNBS-XDHOZWIPSA-N 533.343 4.231 30 40 KIEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O 409402895 GPRBYBZNLGFKHP-INIZCTEOSA-N 502.483 4.105 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1O[C@H](C)C(=O)O 1531311669 ALUFWCDIJFZYDQ-PPBHMWLHSA-N 517.336 4.315 30 40 KIEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OCC 2174172 PMAKIVCEISKTAW-ZUXOAJPSSA-N 582.653 4.485 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(OC)c(OC)c1OC 2190933 WDBIHFFBYRKMGV-WAIKUNEKSA-N 513.612 4.325 30 40 KIEB Cc1cc(C)nc(/N=C(\N=C(/O)[C@H](C)N2C(=O)c3ccccc3C2=O)NCCc2c[nH]c3ccccc23)n1 14671512 PPKKHLLRGPDYOG-SFHVURJKSA-N 509.570 4.036 30 40 KIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1Cl 102876212 LJCSRXPROKMJQK-ZHHPLPSFSA-N 533.021 4.138 30 40 KIEB COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Br)c1OC(=O)c1ccccc1 408881527 NSWYQLUHHSNDQG-ZVHZXABRSA-N 503.374 4.298 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)ccc1O 409001305 OZAALBAVUCIZDV-HMXFMCBNSA-N 552.652 4.378 30 40 KIEB C=CCOc1cc(Br)c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC 409033548 FMRCGMHKOCPQEP-DLJDGCESSA-N 701.592 4.085 30 40 KIEB COc1cc(OC)c(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1Br 409169518 RJMPNBJDNKMYIK-HFKVMNANSA-N 546.443 4.173 30 40 KIEB COC(=O)COc1c(OC)cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409283796 QCARZBAMZYNYQM-UHFFFAOYSA-N 556.453 4.433 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(=O)O)c(OC)c1 409290683 AHSVQPAYOYARHP-UHFFFAOYSA-N 600.207 4.070 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409346390 LKTHYDVQUORJIR-HNNXBMFYSA-N 514.007 4.126 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409355069 ITXKJWMFYSXNOX-SFHVURJKSA-N 507.616 4.171 30 40 KIEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1OCC(=O)N1CCOCC1 409406727 YLLRMJUBHFMWEX-UHFFFAOYSA-N 638.462 4.187 30 40 KIEB C/C(=N\NS(=O)(=O)c1ccc(C)cc1)[C@H](CN1CCOCC1)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 5824230 ILJMWWAUQNNSAA-SZTWMWKJSA-N 575.687 4.242 30 40 KIEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3cccnc3)cc2)c1 8740623 AAOJDEIHGSONQA-NDEPHWFRSA-N 527.621 4.270 30 40 KIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(OC)cc2)cc1 9333969 DMPFWIIULFOKKJ-HXUWFJFHSA-N 508.552 4.428 30 40 KIEB Cc1c(/N=C/c2ccc(/C=N/[C@H]3C(=O)N(c4ccccc4)N(C)[C@H]3C)cc2)c(=O)n(-c2ccccc2)n1C 39383898 VIFVPQGGUKEPDA-ZKIWGHFNSA-N 506.610 4.305 30 40 KIEB CN1CCN(c2nc(N/N=C/C(Br)=C/c3ccccc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)CC1 100028319 MBMZTKMVOJTWFP-XJKQNTHASA-N 538.410 4.109 30 40 KIEB Cc1ccc(S(=O)(=O)N/N=C2\C[C@](C)(O)[C@H](C(=O)OC(C)(C)C)[C@H](c3ccccc3)[C@@H]2C(=O)OC(C)(C)C)cc1 100236639 YDQFEAJMPQODHM-SJPVUQTFSA-N 572.724 4.484 30 40 KIEB COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H](c2ccc([N+](=O)[O-])cc2)C(C#N)(C#N)[C@@H]1c1ccc(SC)cc1 100918184 CJDMIOOJPBVSTO-HLAWJBBLSA-N 507.524 4.006 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@@H]2c2ccc(O)cc2)nc1C 102524737 LQLRWLRZCBGAFF-NHFXJNLRSA-N 508.552 4.277 30 40 KIEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1C 102875255 CZXFJTRKONJCFB-DFXXOVSGSA-N 582.694 4.344 30 40 KIEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)cc1OCC 102896611 RWPIWIMIZKXAGD-CJJGVWJISA-N 516.550 4.272 30 40 KIEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1OC 102896650 CGULVCMRMYFMFS-PLWHFILJSA-N 517.582 4.126 30 40 KIEB O=C(C[C@@H]1S/C(=N/c2ccc(OC(F)F)cc2)N(C[C@@H]2CCCO2)C1=O)Nc1cccc([N+](=O)[O-])c1 102961981 HKDCETFLOKLSJB-NJMXFTCHSA-N 520.514 4.336 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc(OC)c1O 106630602 AGWKJYSLJNAVCE-MGSPXPDISA-N 539.053 4.283 30 40 KIEB Cn1c(CCCCCCCCc2c(C(=O)/C=C\c3ccccc3)c(=O)n(C)c(=O)n2C)c(C(=O)/C=C\c2ccccc2)c(=O)n(C)c1=O 150398659 OXONRRLORBRBIM-YPAXQUSRSA-N 650.776 4.399 30 40 KIEB CC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 408729384 DYLLTGOBZZQONB-KMBIYUNPSA-N 528.590 4.058 30 40 KIEB C=CCc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)O 409296392 HPQLYTZHKAJZHX-UHFFFAOYSA-N 514.376 4.365 30 40 KIEB Cc1ccc(NC(=O)COc2ccc(C=Nn3c(O)nc4ccccc4c3=O)cc2Br)cc1 409355593 DAPQJIVVZYZHPY-UHFFFAOYSA-N 507.344 4.073 30 40 KIEB O=C(COc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Cl)Nc1ccccc1F 409363425 WCJSWDBSHJIYHT-UHFFFAOYSA-N 501.301 4.448 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OCC)c(OCC#N)c([N+](=O)[O-])c1 1531258688 LQNUHIUAZOUPPU-DHRITJCHSA-N 514.336 4.203 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cn(C)c5ccccc45)c(=O)n32)cc1OCC 2121290 CYMHIYAJAKWADA-YNMQQHPQSA-N 557.672 4.254 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)c([N+](=O)[O-])c1 100588184 ASTNAYUUNCKMEF-DCFHFQCYSA-N 536.581 4.472 30 40 KIEB O=S(=O)(c1ccc(Cl)c(NC(=S)NN=C(Cc2ccccc2)Cc2ccccc2)c1)N1CCOCC1 102977283 AAYAFKTTZGSXHO-UHFFFAOYSA-N 543.114 4.489 30 40 KIEB CC(=O)O[C@H]1C[C@H](O)C(C)(C)[C@@H]2C[C@@H](OC(C)=O)[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H](c5ccoc5)C(=O)[C@H]5O[C@]543)[C@@]12C 253529692 LZMUZSFHEIXIJR-HIGPEDKJSA-N 528.642 4.187 30 40 KIEB biogenic,in-vitro CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)OC)c(I)c3)S2)cc1 408765796 QJSJLAHBOOKZEY-WQRHYEAKSA-N 522.364 4.297 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4ccccc4OCc4ccccc4C#N)c(=O)n32)cc1OCC 408939264 IGVTTYKFGZJMNS-IKUQAAPFSA-N 595.677 4.266 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)ccc1OCc1ccccc1C#N 408943066 FBOWXDMQBLOUFT-UJAGWRAFSA-N 678.540 4.420 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1cccc(Cl)c1Cl 408983432 BRCCKSZCJHTINS-BXDIUNCMSA-N 558.443 4.016 30 40 KIEB C#CCOc1c(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc(I)cc1OC 409039450 WQEXNHIUNMSOHG-CRCYZHLCSA-N 702.567 4.219 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)O)c(OC)c1 409318097 SWFGPHZOMUTHLT-ZDUSSCGKSA-N 518.364 4.035 30 40 KIEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)OC 409403281 HQUWIJKDONVVCU-KRWDZBQOSA-N 516.510 4.193 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(O[C@@H](C)C(=O)O)c([N+](=O)[O-])c1 1531249553 SIYNDUUDPXXOKK-QPDIMOPTSA-N 537.754 4.407 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(OC)cc1OC 4638458 DIXGCUVHUUVPFM-FDJWOJMMSA-N 549.620 4.426 30 40 KIEB C=CCn1c(COc2ccc(F)cc2)nnc1SCc1cc(=O)n2cc(Br)ccc2n1 23990088 MIFQEZSQEKHGLO-UHFFFAOYSA-N 502.369 4.245 30 40 KIEB COc1ccc(/N=C2/S[C@@H](CC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])C(=O)N2Cc2ccco2)cc1 96400511 ZTLIXCMZKQMOEW-PWKIUMOWSA-N 510.528 4.366 30 40 KIEB COCCn1c(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)nnc1-c1ccc(Cl)cc1 97979631 HZOMSGLUKGEJBO-UHFFFAOYSA-N 577.132 4.227 30 40 KIEB O=[N+]([O-])c1cc(/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCCCC3)c2)ccc1N1CCOCC1 100473136 JQMYIXXBKYJIHF-SGWCAAJKSA-N 541.674 4.347 30 40 KIEB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)/N=C2\N=C3C=CC(I)=CN3Cc3ccccc32)cc1 112369279 RBZWNROXHVDBEU-FTRAKHFHSA-N 586.455 4.182 30 40 KIEB COC(=O)[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 118918722 LGJGZAYJXOXHFV-IOSVNTNKSA-N 625.719 4.156 30 40 KIEB C=CCSc1nnc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)s1 225845217 HUAWNNRPUMXNJQ-UHFFFAOYSA-N 571.102 4.329 30 40 KIEB COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2C)cc(Br)c1OCC#N 408987801 YIZZHKWUOXNHNX-LJQANCHMSA-N 501.406 4.100 30 40 KIEB C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OCC)cc1)C(C(=O)OC(C)C)=C(C)N=2 409042169 WLTSPKHSNGSIMS-OGRZUZBBSA-N 518.635 4.150 30 40 KIEB CC(C)Oc1c(I)cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc1I 409184274 WPMXYMZFONSNNE-CKCBQVMXSA-N 590.199 4.214 30 40 KIEB CCOC(=O)c1c(/N=C/c2ccc(OCC(=O)N3CCOCC3)c(OCC)c2)sc2c1CCCC2 409206263 SFKMVGRHBIJSMC-JVWAILMASA-N 500.617 4.191 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1O[C@H](C)C(=O)OC 1531292354 NHIVHQVTOBSFLL-NXYZXBHKSA-N 515.408 4.000 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(OCC(N)=O)c(OC)c1 1531303274 KDDJESYUOSJAIT-FVXKHRDXSA-N 613.250 4.032 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1O[C@@H](C)C(=O)OCC 1531342724 KCBXMZGBKHBCHJ-XHCMJAMOSA-N 531.363 4.232 30 40 KIEB COC(=O)COc1c(/C=N\n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1OC 1531382797 MOBACJWGZOLMKY-VYYCAZPPSA-N 522.355 4.269 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)cc1OC 8415915 CJBSGIZFQULTOO-GDKKVTFASA-N 549.620 4.426 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1 101307952 YXSLYWPIYKCFRQ-FYTHJPPQSA-N 594.553 4.187 30 40 KIEB COc1cccc(CN2C(=O)[C@@](NC(=O)c3cc(OC)c(OC)c(OC)c3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)c1OC 102894955 RLAGJRYZCZIOPH-GDLZYMKVSA-N 606.594 4.446 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(OC)c(OC)c2)nc1C 102928934 QBQDEOCNGKKBKU-JBCNATCCSA-N 538.578 4.199 30 40 KIEB C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1OC(C)C)C(C(=O)OCC)=C(C)N=2 111495666 YDMIOOHKRKAWJP-SJJVXOANSA-N 595.515 4.360 30 40 KIEB O=C1NC(=Nc2ccc(C(=O)O)cc2)S/C1=C\c1ccc(Sc2nnnn2-c2ccccc2)c([N+](=O)[O-])c1 408990363 KUVXOSMMEIFLRJ-MOSHPQCFSA-N 545.562 4.312 30 40 KIEB C=CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OCC 409207818 ANQGUGAZNYXCPR-VCHYOVAHSA-N 518.339 4.083 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c(Cl)c1 409303556 NLJHNFYCQJGXOV-MRXNPFEDSA-N 561.864 4.446 30 40 KIEB CC(C)(O)C(=O)O[C@]1(C)CO[C@@]23CC[C@@]4(C)[C@@]5(C)c6[nH]c7cc(Cl)ccc7c6C[C@H]5CC[C@]4(O)C2=CC(=O)[C@H]1O3 514288155 RPVALKVDXNGLQH-PXRPUFFTSA-N 570.082 4.270 30 40 KIEB biogenic,in-vitro COc1ccccc1OCCN(C)C(=O)c1csc(Nc2cccc([C@H]3CCCN(CC#N)C3)n2)n1 585295099 ZYUVJQBFVSABRS-IBGZPJMESA-N 506.632 4.144 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@H](C)C(=O)OC)c([N+](=O)[O-])c1 1531231891 ZHWLKEROEOJLPR-VNWGXMQCSA-N 561.389 4.412 30 40 KIEB COc1cccc(NC(=O)C[C@@H]2SC(=NS(=O)(=O)c3ccc(C)cc3)N(c3ccccc3)C2=O)c1 2032946168 YVTSQPYWBHZMJJ-QFIPXVFZSA-N 509.609 4.226 30 40 KIEB O=C(Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1)c1nc(-c2ccccc2)n(-c2ccccc2)n1 3395239 CYVIJCXMXSNJKT-UHFFFAOYSA-N 514.611 4.437 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(OC)c(OC)c2)nc1C 9271160 ZQLUFKDDEMPNAT-HXUWFJFHSA-N 508.552 4.347 30 40 KIEB COc1ccc(CCN/C=C2/C(=O)c3sccc3N(Cc3ccc(F)cc3)S2(=O)=O)cc1OC 20575810 DYAYFNBTWRXVHN-HMAPJEAMSA-N 502.589 4.111 30 40 KIEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1coc2ccc(C)cc2c1=O 35877230 UNHASRZMNROZFB-XFEVJDRUSA-N 525.623 4.011 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2cccc(OC)c2OC)nc1C 53319220 AZTJXNYQBWWWHO-HXUWFJFHSA-N 538.578 4.355 30 40 KIEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NC[C@H](O)c5ccc(C)nc5)CC[C@]4(C)[C@H]3CC[C@@]21C 59409971 DOWDVINPHQCBPO-PNSUKIJOSA-N 519.686 4.239 30 40 KIEB CCC[C@H](NC(=O)[C@@H](C)NC(=O)CCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O 70698637 MOQBXSZFXHLQET-PDTPLQKBSA-N 558.716 4.085 30 40 KIEB biogenic COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@@]1(C)O[C@@H]1[C@H](C)[C@@H]1C[C@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(\C)C2 100135138 OPQNCARIZFLNLF-CIDDDAMPSA-N 635.154 4.324 30 40 KIEB in-vitro CCOc1cc(/C=C2\S/C(=N/C)N(C)C2=O)cc(I)c1OCc1cccc(C(=O)O)c1 408850337 LQPNJVSHLSTLMQ-UXVYDAHRSA-N 552.390 4.499 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4ccccc4OCc4ccccc4C#N)c(=O)n32)cc1OCC 408939267 IGVTTYKFGZJMNS-LJXYKXBISA-N 595.677 4.266 30 40 KIEB C=CCN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)Nc3ccc(C)cc3)c(OCC)c2)C1=O 409127210 HCPMPPUPXPVUDL-XDHOZWIPSA-N 561.376 4.095 30 40 KIEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OCC(N)=O)c(Br)c3)cc12 409293147 WZNFNUNJKIDXQD-UHFFFAOYSA-N 547.365 4.327 30 40 KIEB C=CCc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)N1CCOCC1 409299858 SJUNOXHUBLBTGI-UHFFFAOYSA-N 597.510 4.313 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c(I)c1 409316381 YRKQQMHWCOUGKZ-UHFFFAOYSA-N 653.315 4.226 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(=O)N1CCOCC1 409326745 NNEHCIQXIFAJTA-UHFFFAOYSA-N 561.864 4.275 30 40 KIEB COC(=O)[C@@H]1C(=O)C(C)=C2O[C@]3(C[C@]2(C)[C@@H]1C)[C@H](C)[C@H](OC(C)=O)C[C@@H]1C(C)(C)OC(=O)CC[C@@]13C 1772591759 OJRXVNVACZFNQK-VJLIXQJESA-N 504.620 4.143 30 40 KIEB C=CCn1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 2120574 GKRSYOHBUKQODT-DBXPASCUSA-N 527.646 4.338 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)nc2sc3c(c2c1=O)CCCC3 2605390 LKUZSDWPXZRBPF-UHFFFAOYSA-N 596.760 4.461 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)cc1OCC 20391889 REXBWTKKAGPXPF-DWXRJYCRSA-N 506.599 4.113 30 40 KIEB COc1cc(/C=N\Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1OC(=O)c1ccco1 33395671 LJGHFPFKAMITLB-IMRQLAEWSA-N 505.579 4.119 30 40 KIEB CCOC(=O)c1c(C)[nH]c(C(=O)/C(C#N)=c2/s/c(=C\c3ccccc3OCC)c(=O)n2-c2cc(C)ccc2C)c1C 97981726 WBKYXOKPZQSVKA-HBXOUYLNSA-N 569.683 4.422 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 245228962 JZYAXRZEQGCQAT-NYXCYPKBSA-N 550.102 4.077 30 40 KIEB CCOC(=O)c1c(N=C[C@H]2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)sc2c1CCCC2 408530312 DYQLVWSSUULOCF-HNNXBMFYSA-N 565.389 4.010 30 40 KIEB O=C(O)COc1cc(Br)ccc1/C=C1/SC(=Nc2ccc([N+](=O)[O-])cc2Cl)NC1=O 408748353 CIOKNOQQXZMFIS-PJQLUOCWSA-N 512.725 4.366 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCC(=O)OCC 408770856 AMHGWVIJZYFQMX-WOJGMQOQSA-N 547.789 4.439 30 40 KIEB CCOc1cc(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)cc(I)c1OCC(N)=O 408876926 RAQCQIGZFJMDDV-IUXPMGMMSA-N 571.824 4.407 30 40 KIEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc(I)c1OCc1ccccc1 408878161 XGTIBQCAAMYMKB-CXWWUJLYSA-N 554.384 4.266 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OCc2ccccc2Cl)c1 408959012 XWLNKLMUFJNVGU-MEKONTDUSA-N 609.079 4.440 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 408986872 PSSNFMTVMFBOJS-HCWVEKLQSA-N 556.043 4.491 30 40 KIEB C#CCOc1c(I)cc(Br)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OCC(=O)OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2 409035170 OWGHAMHXWADUTG-RNECYNAXSA-N 795.446 4.128 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OCC#N)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 409042553 YIPDBPFCOYFVMP-LMSRTUJASA-N 626.529 4.259 30 40 KIEB CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(N)=O 409305412 MQOAGQZLGUVUSO-UHFFFAOYSA-N 566.250 4.190 30 40 KIEB COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1 409307450 UVIABJHHFZRIQU-UHFFFAOYSA-N 611.533 4.119 30 40 KIEB CCOc1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)O 1531337214 NAYPKJYQOYPVKN-OBPDLJBASA-N 547.362 4.325 30 40 KIEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 9177231 SSCFUUFWWCMOAT-UUALVTFQSA-N 522.642 4.407 30 40 KIEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1 9271615 ZRYUALISUNFQQV-CZNAVJSXSA-N 508.615 4.017 30 40 KIEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2C[C@@H](C)C[C@@H](C)C2)c1 15979860 HXSUHHADHSACNJ-KDURUIRLSA-N 505.036 4.383 30 40 KIEB CCN1C(=O)C[C@H](C(=O)Nc2ccc(I)cc2)S/C1=N\c1ccc2c(c1)OCO2 100196455 KKLLGKQEXSOYID-HLGQQVFSSA-N 523.352 4.000 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1 103788073 ZOXULYLKDFZOSE-XSTKMXAKSA-N 625.703 4.275 30 40 KIEB CCOc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 105668693 NBQNXWHDBVCNKW-MTDXEUNCSA-N 546.588 4.044 30 40 KIEB COc1ccc([C@@H]2N=C(N)N=C(SCC(=O)Nc3ccc(Cc4ccc(NC(=O)CSC5=NC(N)=N[C@H](c6ccc(OC)cc6OC)N5)cc4C#N)c(C#N)c3)N2)c(OC)c1 150426267 NUWUQMCSXQCGEV-JXLNJXQWSA-N 860.983 4.344 30 40 KIEB C=CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccc(OCCC)cc3)C2=O)cc1OC 408900383 SHSOWEPPYIZQLC-PDGQHHTCSA-N 562.360 4.320 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cn(Cc2ccccc2F)c2ccccc12 408958504 WBHLMEOLQYNZKY-XLHOQBSHSA-N 615.662 4.349 30 40 KIEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)c1O[C@@H](C)C(=O)O 409297790 XNMDHAZFMJZUFB-NSHDSACASA-N 553.207 4.363 30 40 KIEB CCOC(=O)COc1c(I)cc(/C=C2\SC(=N)[C@H](c3nnc(CC)s3)C2=O)cc1OCC 409333020 ARAFHGXXLXJLAO-IVXRUOPASA-N 587.461 4.464 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O 1531289465 LDTOIEBIQLLMQC-ZVBGSRNCSA-N 510.142 4.370 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 4638445 ULWCPMHLOXRRSC-KWTBFXGESA-N 579.646 4.435 30 40 KIEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 32971072 IDEZWSBGGPTKIJ-UHFFFAOYSA-N 503.559 4.401 30 40 KIEB O[C@@H](CNC[C@H](O)CON=C1c2ccccc2-c2ccccc21)CON=C1c2ccccc2-c2ccccc21 95117283 JAYCRTAOOFFQJR-VXKWHMMOSA-N 519.601 4.197 30 40 KIEB COc1cc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCN2CCOCC2)ccc1O 102926103 ZVNZWCQVARNZBR-WGGXKBPPSA-N 558.631 4.042 30 40 KIEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 102935291 HNHMHQKABPNGGD-CJJGVWJISA-N 508.615 4.017 30 40 KIEB CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C=C(O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@]12C 253529713 NDYMQXYDSVBNLL-GVJQXWKYSA-N 556.696 4.190 30 40 KIEB biogenic,in-vitro CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2sc3c(c2C#N)CCCC3)c1C 408946879 IWOFODCBEMECEN-JOTBEHJOSA-N 646.770 4.427 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)c(OCc2ccc(C#N)cc2)c(OC)c1 408953673 OVXVCFKNKVYILQ-KZNUISKVSA-N 755.566 4.271 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OCc2ccccc2Cl)c1 408959010 XWLNKLMUFJNVGU-CXULKPBBSA-N 609.079 4.440 30 40 KIEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc([N+](=O)[O-])cc1OC 409080451 DJOWBOOLLZNNOH-YNMQQHPQSA-N 612.664 4.364 30 40 KIEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)cc([N+](=O)[O-])cc1OC 409089041 IGJODCGZEIGYDF-RWTNITNYSA-N 644.500 4.051 30 40 KIEB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Cl)c1OCc1ccccc1C#N 409125691 DVLDSFAFBFBYGD-LPYMAVHISA-N 542.013 4.084 30 40 KIEB NC(=O)COc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 409402270 GZBGSWMPWMYJSZ-UHFFFAOYSA-N 511.763 4.226 30 40 KIEB COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(Br)cc1OCc1ccccc1C#N 409407693 NSGBHFCIWVEWPH-JAIQZWGSSA-N 504.340 4.370 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccc(S(=O)(=O)NC(C)=O)cc2)o1 1531289414 DAZTVNRWWQMHSP-VULFUBBASA-N 557.426 4.079 30 40 KIEB COC(=O)C1=C(N)n2c(s/c(=C\c3ccc(Cl)cc3Cl)c2=O)=C(C#N)[C@H]1c1ccc(Cl)cc1Cl 1897706 OWLRCLXBYUDCLA-IZTKXNPESA-N 553.254 4.124 30 40 KIEB CC[C@H](C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O 70692114 NQOFOEVDLXISMR-GTAKNEGXSA-N 601.737 4.328 30 40 KIEB biogenic CCOc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2ccc(OC)c(OC)c2)C(=O)N1C[C@H]1CCCO1 111680820 DDVJSNJPHNTAAP-VFYDMCDDSA-N 513.616 4.242 30 40 KIEB COc1cc(OC)c(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl 245228812 FYHGROIWJDFOFD-UQECHWDHSA-N 610.154 4.095 30 40 KIEB O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@H]3[C@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 253487410 KADHBVQSMPDVFG-WWUMMRACSA-N 552.970 4.447 30 40 KIEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OCC 408981676 IOFFTBZDCVCBDW-PLNPHXOGSA-N 624.715 4.364 30 40 KIEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)cc1O[C@H](C)C(=O)O 409284364 UHFMCLQZKTYURG-LLVKDONJSA-N 553.207 4.363 30 40 KIEB C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(Br)cc1F 409342226 ANBSEMAXRFPSED-UHFFFAOYSA-N 518.412 4.335 30 40 KIEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3c(C)n(C)n(-c4ccccc4)c3=O)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 1436837 ZEVFVHJFCJDLDZ-VWLOTQADSA-N 540.532 4.184 30 40 KIEB N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3nc4ccccc4s3)cs2)cc1 11852782 RCNIVCGHNYGHLM-UHFFFAOYSA-N 522.637 4.490 30 40 KIEB CCOc1cc(N2CC(=O)C(c3nc4ccccc4n3C)=C2N)c(OCC)cc1NC(=O)c1ccccc1 11902715 IUKVJDQJNFWKLZ-UHFFFAOYSA-N 511.582 4.340 30 40 KIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(O)c(OC)c2)cc1Cl 16733779 PVGXFRXHSQAGJF-HSZRJFAPSA-N 511.962 4.318 30 40 KIEB C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)sc2cc(C(=O)OCC)ccc21 100874134 FHCNJOFINOQENT-KOGKOHGJSA-N 541.695 4.473 30 40 KIEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 102923119 UZBCGZUSAFUFTA-UHFFFAOYSA-N 556.695 4.340 30 40 KIEB CCOc1c(I)cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC 408794576 IYWCSIVDPHZNNS-LJQANCHMSA-N 531.346 4.440 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccccc1OCc1ccccc1Cl 408955790 QVFZZQPMUDGARF-CXULKPBBSA-N 609.079 4.440 30 40 KIEB C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OCC 409088934 HQNDDABQHFLIQU-JUNLCRQGSA-N 579.678 4.293 30 40 KIEB COC(=O)[C@H](C)Oc1c(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC 409290252 RVDPPCDNKLFJEJ-NSHDSACASA-N 553.207 4.061 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409357321 ILTAYINZJMVXFZ-HSZRJFAPSA-N 521.643 4.417 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 8415808 ZVVUYEHJVGZWES-BAURHKQJSA-N 579.646 4.435 30 40 KIEB Cc1nn(CCC#N)c(NC(=O)c2ccc(Cl)cc2)c1[P@](=O)(Nc1ccc([N+](=O)[O-])cc1)N1CCOCC1 8671266 UYLJIUCVEUCOTK-LHEWISCISA-N 557.935 4.182 30 40 KIEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(CC)CC)cc1OCC 101310454 PPPICFLXEWEHJJ-UUALVTFQSA-N 536.625 4.185 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC 408802164 XGFITLNEKQWDRY-CXUHLZMHSA-N 503.736 4.180 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Cl)ccc1OCc1ccc(C#N)cc1 408947797 JRXCSDHWBSOCCO-MASMTZKFSA-N 634.089 4.311 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)n(CC#N)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 409033603 MHSHFAVUPSCXNK-NULZLWRNSA-N 584.698 4.381 30 40 KIEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1Br 409152411 BABKLLUIZPHEIT-BPRICDSQSA-N 588.480 4.097 30 40 KIEB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(OC)c2)C1=O 409252754 SUFKXCDGAGLKPZ-WSDLNYQXSA-N 546.967 4.339 30 40 KIEB CCOC(=O)[C@H](C)Oc1c(I)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC 409307914 WTBINHJKTHNWID-LBPRGKRZSA-N 614.234 4.293 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(N)=O)c(OC)c1 409315976 WRNZXLIYIMVDJW-GFCCVEGCSA-N 521.799 4.081 30 40 KIEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1[C@H](C)NC(=O)c1ccccc1 409358418 SXHIITWWHLSPGX-SFHVURJKSA-N 507.616 4.251 30 40 KIEB COc1ccc(/C=N/n2cnc3c([nH]c4ccc(C)cc43)c2=O)cc1CN1CCN(c2ccccc2OC)CC1 2261456 FOIWOUSGNOWRPV-DPNNOFEESA-N 536.636 4.408 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccc(OC)c(OC)c1OC 2788691 KOWYPYDYMVJUGQ-HFJWLAOPSA-N 537.609 4.272 30 40 KIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 16734083 WOQYKZLZGKCMBF-RUZDIDTESA-N 516.550 4.451 30 40 KIEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(Br)cc2)cc(OC)c1OC 18198143 IDHCCDHASCYBAY-PEBXRYMYSA-N 511.376 4.482 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)c(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(OC)c1 408940872 CMFFBLLCNXIRHN-YFSDQLIYSA-N 806.523 4.429 30 40 KIEB CCNC(=S)N/N=C/c1cc(I)c(OCCOc2cc(C)cc(CC)c2)c(OC)c1 408971053 GMMMFSJNKHLNHQ-AFUMVMLFSA-N 541.455 4.446 30 40 KIEB Cc1ccc(S(=O)(=O)Oc2ccc(C3C4=C(CCCC4=O)N(CC(=O)O)C4=C3C(=O)CCC4)cc2)cc1 409069034 VNTMSTGUYXZUEV-UHFFFAOYSA-N 521.591 4.261 30 40 KIEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(I)c1OCc1ccc(C(=O)O)cc1 409099203 SKYWGCUTTAFEDI-BHGWPJFGSA-N 548.293 4.326 30 40 KIEB CCOC(=O)[C@@H](C)Oc1ccc(Br)cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O 409302286 CRRKTDWPNGDYLE-GFCCVEGCSA-N 537.208 4.443 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(=O)N2CCOCC2)c2ccccc12 409324684 UMJDDQAUMZWODE-UHFFFAOYSA-N 550.457 4.197 30 40 KIEB CC(C)c1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2-c2ccccc2)cc1 9358877 LRHHLZHKQTUVMA-CZRYGKRYSA-N 510.575 4.072 30 40 KIEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC(C)C 20190889 AGKOZJWDZZNKRL-JFJYTDJESA-N 501.645 4.383 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC 96781209 PTASEEWHQNQHJC-VWLOTQADSA-N 505.571 4.358 30 40 KIEB Oc1c(Br)cc(Br)cc1/C=N/Nc1nc(Nc2ccc(F)cc2)nc(N2CCOCC2)n1 100935078 MVMNQSLSUFZJSM-BHGWPJFGSA-N 567.217 4.268 30 40 KIEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)ccc1OCc1ccccc1 102531378 VVYIXKBHQQSREP-TXTDGAROSA-N 527.621 4.113 30 40 KIEB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)cc(OC)c3OCc3ccccc3C#N)C2=O)o1 409399793 MKTQCHLMMVSCMG-JMIUGGIZSA-N 566.364 4.381 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OC(C)=O)c([N+](=O)[O-])c1 1531340494 DERGSNCLGBSOEF-IVWKQIGUSA-N 517.336 4.397 30 40 KIEB N#C/C(C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)=c1/s/c(=C\c2cccc([N+](=O)[O-])c2)c(=O)n1-c1ccccc1 97981743 XCNNQRHGVWDNCS-IMPKUPCNSA-N 627.726 4.244 30 40 KIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Br)c2)cc1Cl 102877642 NGWTVMWVNAOTDT-YDJIHCHBSA-N 507.812 4.485 30 40 KIEB COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1 102894969 KDQAZTACHMYNLI-LHRXRZTBSA-N 532.574 4.390 30 40 KIEB N#C/C(C(=O)Nc1ccccc1Oc1ccccc1)=c1/s/c(=C/c2ccccn2)c(=O)n1-c1ccc(F)cc1 103369495 GFSBSOSKTNSUKL-BZUWHPBOSA-N 534.572 4.367 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccccc2)c(I)c1 408958690 WKQWFMXXSRUNJB-KJKYMQMDSA-N 700.530 4.391 30 40 KIEB C=CCOc1c(OC)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)c1Cl 409403337 ZTFVRELYPARJJT-JYRVWZFOSA-N 525.739 4.148 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OCC)c(OCC(=O)OCC)c([N+](=O)[O-])c1 1531291145 DRIDZJORVBSIAS-LGJNPRDNSA-N 561.389 4.243 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCNc2ncccn2)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C 1547138494 MLAYUAZGDSIYEE-NPFCAJLFSA-N 651.072 4.013 30 40 KIEB biogenic C=CCc1ccc(OCCOc2ccc(/C=C3\C(=O)NN(c4ccccc4)C3=O)cc2OC)c(OC)c1 13899612 YDEQXRAEMSTUQJ-HAVVHWLPSA-N 500.551 4.352 30 40 KIEB COc1cc(OC)cc(C(=O)/N=C(\NCCc2c[nH]c3ccc(OC)cc23)Nc2nc(C)cc(C)n2)c1 14671521 MYOIGENDKZLVFT-UHFFFAOYSA-N 502.575 4.041 30 40 KIEB COc1ccc(NC(=O)C[C@H]2S/C(=N/S(=O)(=O)c3ccc(C)cc3)N(C3CCCCC3)C2=O)cc1 33764337 SHVWMYBJHIQDSO-SIHNDCSESA-N 515.657 4.354 30 40 KIEB COc1cc(/C=C/C(=O)[C@@H](C#N)c2nc3ccccc3n2C)cc(S(=O)(=O)N2CCc3ccccc32)c1OC 97982667 CTNBUYDNXOFJCA-JNCYCUAHSA-N 542.617 4.232 30 40 KIEB CCCCN1C(=O)[C@]2(/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN(C)C)c2ccccc21 102894159 MVEKFOCAFCVIOU-QAMYEIQESA-N 501.583 4.107 30 40 KIEB COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc(OCc5ccccc5)c(OC)c4)c(=O)n32)cc1 408729675 HVXHBGQHDACYES-HRIDGTDGSA-N 540.641 4.420 30 40 KIEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(=O)OC(C)C 409294582 MRQNYXKPVDIXJX-UHFFFAOYSA-N 522.783 4.342 30 40 KIEB COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(=O)O 409308717 ZWFZTLFRFAAMFZ-UHFFFAOYSA-N 614.234 4.415 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC(C)C)c([N+](=O)[O-])c1 409331018 DEOGAMSKROATJX-UHFFFAOYSA-N 531.363 4.232 30 40 KIEB O=C(CO/N=C/c1ccc(Cl)cc1Cl)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 2648107 QMTQNUUNFXJWAW-CVKSISIWSA-N 506.411 4.030 30 40 KIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cc(OC)c(OC)c(OC)c1 97953978 LVSDALQQGYBVTG-WXTAPIANSA-N 538.641 4.346 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@@H]1c1cc(OC)ccc1OC 100731963 VDBWIGYRHFRMBE-UIFDUCBYSA-N 549.620 4.426 30 40 KIEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(Br)c1)c1cc(Br)ccc1O 100989996 VVLRAHIIYAOWLA-OAQYLSRUSA-N 580.273 4.218 30 40 KIEB COc1cc(OC)c(OC)cc1/C=c1\s/c(=C(/C#N)C(=O)Nc2ccccc2Cl)n(-c2ccc(C)c(C)c2)c1=O 102667512 BBLCUQBEJQTVEN-LTMZQUDPSA-N 576.074 4.337 30 40 KIEB Cc1c(Cl)cccc1-n1c(=O)/c(=C\c2ccc(C#N)cc2)s/c1=C(/C#N)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 150466848 XECQVNJPYDGYPI-ZIAPKVEUSA-N 644.178 4.049 30 40 KIEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1Br 408834524 VGEWCPBMOQGVSM-NLZIUFDSSA-N 553.478 4.434 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)cc1OCC 408936051 FDHDRTNNFOUSSM-CBYYHRJHSA-N 555.052 4.034 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(OCc2cccc(Cl)c2)c(OC)c1 408949700 LSPUSZPGNLXNOE-PCSTXLKKSA-N 639.105 4.448 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(=O)OC)c([N+](=O)[O-])c1 1531224829 BEMRIHFHUJFAIJ-YSURURNPSA-N 537.754 4.107 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)OC 1531234091 JBPAUCRHXQJCOX-JBBSTVMTSA-N 551.781 4.496 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1O[C@H](C)C(=O)O 1531333279 DRXQUPOWSBQWLF-VSFWQOAGSA-N 502.365 4.415 30 40 KIEB CC[C@H](C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O 70692112 NQOFOEVDLXISMR-MBYJKBOVSA-N 601.737 4.328 30 40 KIEB biogenic Fc1ccc(COc2ccc(Br)cc2/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc1 100415476 BQUICAMYEUXOPV-LQKURTRISA-N 556.440 4.235 30 40 KIEB Cc1ccc(C(=O)C[n+]2nc(-c3n[n+](CC(=O)c4ccc(C)cc4)c4n3CCCCC4)n3c2CCCCC3)cc1 102626383 OSDCQIAQZSRBGC-UHFFFAOYSA-N 538.696 4.157 30 40 KIEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cc(OC)c(OC)c(OC)c1 102643368 SDOCADPXFBRFET-PLWHFILJSA-N 538.641 4.189 30 40 KIEB C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1I 150359793 SMEHUMDRPQENRE-JKALPCAWSA-N 716.360 4.081 30 40 KIEB COc1ccc(-c2c(Br)c(SC)nc(S[C@H]3O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)c2C#N)cc1 150363544 ZZMPYXNHYIVGKB-JXHWXAOWSA-N 697.582 4.288 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2cccc(C)c2)cc1 408942527 DTPADCSUZVENEK-LMLLFRCQSA-N 588.661 4.095 30 40 KIEB COc1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)c(Br)cc1OCc1ccccc1F 409087557 BQEAOIDVPITLJG-KVSWJAHQSA-N 534.361 4.388 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc(OCC)c1OC 409124925 CGHKPFSXXROEJB-KGENOOAVSA-N 508.571 4.282 30 40 KIEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)OC(C)C 409404449 LLLVKSVARUOVAB-UHFFFAOYSA-N 501.539 4.293 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc4nc(CCC(=O)O)[nH]c4c3)C[C@H]1C)C2=O 524729229 KLEOYHSXICPQFD-RYZVSIALSA-N 525.945 4.170 30 40 KIEB biogenic CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(N)=O)c(Cl)c1 1531268703 ZVEGCVWXGKUZDF-YCPBAFNGSA-N 512.191 4.165 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)C(=O)OC)c([N+](=O)[O-])c1 1531318309 HTVBFVBQFPMTSH-XHCMJAMOSA-N 531.363 4.232 30 40 KIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(C(C)(C)C)cc1 8837918 UUXLETNJIBFFGF-ZZIWUOEGSA-N 509.647 4.479 30 40 KIEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Cl)c2)cc1Cl 8859549 UISUTLBVZSTNKZ-QFIPXVFZSA-N 505.398 4.303 30 40 KIEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OC(C)C 34854311 AGKOZJWDZZNKRL-VZPUWSDOSA-N 501.645 4.383 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccccc2F)nc1C 53339223 JJHZWAYVBWBNJI-FQEVSTJZSA-N 524.526 4.321 30 40 KIEB COc1cccc(NC(=O)C[C@@H]2S/C(=N/S(=O)(=O)c3ccc(C)cc3)N(c3ccccc3)C2=O)c1 100918732 YVTSQPYWBHZMJJ-GOTSBPSXSA-N 509.609 4.226 30 40 KIEB C=CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)nc2sc(CC)cc2c1=O 103067275 GSVSXTJQVTXPFA-UHFFFAOYSA-N 532.713 4.112 30 40 KIEB CC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4)cc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 408729393 DZLQKIXYXCMJGL-PQRKSKNISA-N 523.658 4.469 30 40 KIEB O=C(COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1I)N1CCOCC1 409296937 UYTGADOGWGVIFZ-UHFFFAOYSA-N 600.457 4.169 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1 409360651 QVDNFOUWZBEPLE-UHFFFAOYSA-N 500.422 4.196 30 40 KIEB N#Cc1ccccc1NC(=O)[C@H](OC(=O)c1ccccc1Cl)[C@H](OC(=O)c1ccccc1Cl)C(=O)O 409375195 GYSLYCVORZCGIX-RTWAWAEBSA-N 527.316 4.339 30 40 KIEB C=CCNC(=S)N1CCN([C@H]2c3cccc4cccc(c34)[C@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1 20057153 KGGARYKKQPKCEC-RPBOFIJWSA-N 527.115 4.246 30 40 KIEB C=CCOc1ccc(C(=O)[C@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@]23C(=O)Nc2ccccc23)cc1 61958018 DWDPYYVDAOVSMO-GJVGYNRESA-N 505.574 4.266 30 40 KIEB CCOC(=O)C1=C(CSc2nc(C(F)(F)F)cc(C)c2C#N)NC(=O)N[C@H]1c1ccc(OC)c(COC)c1 98045785 HCUOYRZSDSUXAT-NRFANRHFSA-N 550.559 4.399 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCC(C)C)cc3)[C@H]2c2cccnc2)nc1C 102884965 BXSVJSUSWJZIQS-YDJIHCHBSA-N 507.568 4.294 30 40 KIEB Cn1c(CCCCCCCCc2c(C(=O)/C=C/c3ccccc3)c(=O)n(C)c(=O)n2C)c(C(=O)/C=C\c2ccccc2)c(=O)n(C)c1=O 150398661 OXONRRLORBRBIM-MJPLYFDISA-N 650.776 4.399 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C 408945692 XTPCPXRLFGZYDK-XXMKCSCWSA-N 673.529 4.101 30 40 KIEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(I)c(OCC(=O)O)c(OC)c3)S2)cc1 408949846 CMNRZHLCWAHBCY-LICLKQGHSA-N 554.362 4.054 30 40 KIEB C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409343927 IGYOCMUETKOECA-SANMLTNESA-N 532.714 4.341 30 40 KIEB O=C(COc1ccc(/C=N\c2ccc(I)cc2)cc1Br)N1CCOCC1 409383648 YZKXGZJGAORJOW-UUYOSTAYSA-N 529.172 4.042 30 40 KIEB CCOc1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1 1531303284 KNJZILYKSIKXIA-HRXXRIAWSA-N 616.469 4.099 30 40 KIEB CCOc1ccc(/C=N/Nc2nc(Nc3ccc(C)cc3Br)nc(N3CCOCC3)n2)cc1OC 8456345 XWAFYXVXVQLLGC-CVKSISIWSA-N 542.438 4.376 30 40 KIEB CCOc1ccccc1N1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCCc2ccccc2)CC1 9349577 XTERITMYNSBSFJ-XMMPIXPASA-N 520.637 4.321 30 40 KIEB COc1cc2c(cc1OC)CN(C(=O)CSc1nc3c(c(-c4ccsc4)c1C#N)CN(C)CC3)CC2 19852723 RRYTVEQHNWCORW-UHFFFAOYSA-N 520.680 4.364 30 40 KIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(Cl)cc1 20150003 KTJMTJLMUNHPCH-JOCHJYFZSA-N 502.011 4.382 30 40 KIEB COc1cc(/C=N/N=C2/S[C@@H](CC(=O)c3ccc(F)cc3)C(=O)N2c2ccc(O)cc2)ccc1OCC(=O)O 96021816 DKHGRLZQZRJSSB-IYTHULRESA-N 551.552 4.115 30 40 KIEB O=C(O)c1ccc(N2C(=O)C[C@@H](S/C(=N\c3ccc(F)cc3)NCc3ccc4c(c3)OCO4)C2=O)cc1 100080370 ZRCYCSUOIULTQF-JOCHJYFZSA-N 521.526 4.095 30 40 KIEB C=CCSc1nnc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(F)cc2)s1 223120475 KRFKZBHHSPAZMN-UHFFFAOYSA-N 508.622 4.188 30 40 KIEB C=CCSc1nnc(NC(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)s1 223269099 YRGFOJPSTMIYHE-UHFFFAOYSA-N 525.475 4.413 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCc3ccc(C#N)cc3)c(=O)n2[C@@H]1c1cccs1 408769765 OOXJYEMEBZYQLH-LMSRTUJASA-N 571.680 4.319 30 40 KIEB C=CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@@H](c1cccs1)C(C(=O)OCC)=C(C)N=2 408770480 XZQQHQYWWAMBQP-FNGUVFISSA-N 501.029 4.078 30 40 KIEB COC(=O)COc1c(Br)cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1I 408791859 DMBOFIAWHVHBNV-IBGZPJMESA-N 624.225 4.347 30 40 KIEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1OCC 408814839 QHTXVKBNIAPGHD-LDADJPATSA-N 590.370 4.098 30 40 KIEB COc1cc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3C)N(C)C2=O)c(Br)cc1OCC(=O)O 408938895 SOTDZQRBJGHDFP-OYICKZSGSA-N 535.372 4.162 30 40 KIEB CCOc1cc(/C=N/NC(N)=S)cc(Br)c1OCC(=O)Nc1cc(C)c(C)cc1Br 409007868 QVLGLZQPAXTKJI-PGGKNCGUSA-N 558.296 4.412 30 40 KIEB N#CCN1CCC[C@@H](c2cccc(Nc3nc(C(=O)NCC4(c5ccccc5)CCOCC4)cs3)n2)C1 585293171 CZCPUDURZYNXTE-OAQYLSRUSA-N 516.671 4.463 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1 1531339550 XQUCNTYZHFWHCR-VMJBBSNPSA-N 651.312 4.463 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(OC(C)=O)c(OC)c1 649155 BOTSUFUXGCYPAL-XHCCPWGMSA-N 521.566 4.172 30 40 KIEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(Oc2ccccc2)c1)c1ccc2c(c1)OCCO2 8383664 ZPQLWYNJIHSWNW-NDEPHWFRSA-N 542.588 4.161 30 40 KIEB N#Cc1c(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)sc2c1CCCC2 8741585 NGCTWBZWYZCEQF-DNVJHFABSA-N 500.536 4.458 30 40 KIEB COc1ccc(OC)c(NC(=O)C[C@@H]2S/C(=N/c3ccc(Cl)cc3)N(CCCN3CCOCC3)C2=O)c1 97982059 OCIPAHXMLBBRNF-GYRUEZOASA-N 547.077 4.040 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccccc2F)nc1C 102546442 MFVFEOMOJVVQPW-MJIMAAISSA-N 508.527 4.327 30 40 KIEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(O)c(OC)c1 102702649 WWJIMDMPXDFZPM-CJJGVWJISA-N 503.551 4.356 30 40 KIEB C#CCOc1c(Br)cc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccccc2)cc1OC 408571157 NXEBXEAKSSVWLO-LJQANCHMSA-N 503.378 4.469 30 40 KIEB Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(OCC#N)c(I)c3)C2=O)c1 408772349 KVWMXRLEYCIEDW-OVCLIPMQSA-N 580.176 4.239 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(I)c3OCC#N)c(=O)n2[C@@H]1c1ccc(F)cc1 408810011 OTDDRHSIPDRPFH-XQJRBFNUSA-N 682.309 4.207 30 40 KIEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Br)c1OS(=O)(=O)c1ccc(NC(C)=O)cc1 408924659 NMTSTJYUPUNPCD-WYMPLXKRSA-N 608.383 4.446 30 40 KIEB C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1I 408936854 QATRGTSZXHZBEF-HYIDZWCSSA-N 723.383 4.195 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@@H](C)C(=O)OCC)c(OC)c1 409317509 UQXPIDXIHSSUPI-HNNXBMFYSA-N 546.418 4.341 30 40 KIEB COCCCN1C(=O)/C(=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)SC1=Nc1ccccc1 409376474 YIKXECATFSMFSK-JCZIGYIGSA-N 574.497 4.327 30 40 KIEB C#CCOc1c(I)cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc1OCC 409378864 SRLFGLPCUNTICP-LDADJPATSA-N 560.413 4.096 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1cc3cccc4c3n(c1=O)CCC4)C2=O 524731347 UEBQTAKGMKBZDV-JIFYINTFSA-N 575.017 4.099 30 40 KIEB biogenic CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(O)c1 2074452 HOCNGJDDWKPUQT-HRFSGMKKSA-N 507.583 4.351 30 40 KIEB CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC(=C(Br)Br)C4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 4748307 WHQUCYYXNBMFFN-DQGKCFLLSA-N 572.290 4.172 30 40 KIEB COc1ccc2nc(NC(=O)C3=C(C)NC4=C(C(=O)CC(C)(C)C4)[C@H]3c3ccc(OCC(N)=O)c(OC)c3)sc2c1 8450298 PXPFLVVYICJVGO-SANMLTNESA-N 576.675 4.420 30 40 KIEB CCc1ccc(S(=O)(=O)/N=C2/S[C@@H](CC(=O)Nc3ccc(OC)cc3)C(=O)N2c2ccccc2)cc1 8834251 ZMXSXKWNSAOLCU-GYRUEZOASA-N 523.636 4.480 30 40 KIEB CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1OCC 20266215 NHQYGIKTKYLDDD-SANMLTNESA-N 524.614 4.175 30 40 KIEB CCOc1cc(Br)c(N2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCC 101311269 NZXSNJXPXDGQLR-MTANOCOASA-N 567.527 4.399 30 40 KIEB CCOC(=O)[C@@H](NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)[C@@H](O)c1ccccc1 118918685 SRHRAKCMPZLJBZ-HFXRFGAHSA-N 594.749 4.423 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2OCC)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O 408906684 JPZQQQPWRUMJPV-OGRZUZBBSA-N 578.687 4.038 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)c(C)c(Br)c1 408949706 LTBOLQUDOSYHNT-BDHXPCOQSA-N 640.329 4.041 30 40 KIEB CCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)C1=O 409045020 XLKKGGIQQBWNPL-VXLYETTFSA-N 501.358 4.499 30 40 KIEB C#CCOc1cc(Br)c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC 409048850 PFPJHVGWIOPODR-ZJTZAHLKSA-N 655.567 4.377 30 40 KIEB CCOC(=O)COc1ccc(Br)cc1C=Nn1c(CC)nc2ccc(Br)cc2c1=O 409286917 XKFMITYZLNAWST-UHFFFAOYSA-N 537.208 4.308 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC(N)=O 409317842 WHXTWEMCINGGRW-GFCCVEGCSA-N 536.224 4.181 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)C(=O)OC)c(OCC)c1 1531312361 VKGSXFWZUVBFHC-IXORVSQSSA-N 516.392 4.333 30 40 KIEB CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 101319231 PQBPMKJSGCIDMX-NEWRJPHWSA-N 506.093 4.339 30 40 KIEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 102527474 HUBZOJGYGHUOHT-NPJIAGGLSA-N 505.571 4.201 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@H]2c2cccc(OC)c2OC)nc1C 102713866 HUVYUYQRGBWRHN-YDJIHCHBSA-N 538.578 4.199 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 103724170 UIMKQIVSVFKIDZ-UHFFFAOYSA-N 536.441 4.449 30 40 KIEB CN(C)/N=C(\c1nc2ccc(Cl)cc2nc1O)[C@@H](O)c1ccc([C@@H](O)/C(=N/N(C)C)c2nc3ccc(Cl)cc3nc2O)cc1 150437526 ODDGDVRRPZHEGY-IKMHQUMCSA-N 635.512 4.290 30 40 KIEB Cc1cc(C)cc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 250954005 JKYQBOICYNIBNA-RZTJKMANSA-N 543.711 4.041 30 40 KIEB COc1ccc(/C=N\Nc2nc(=Nc3cc(Cl)c(C)cc3Br)nc(N3CCOCC3)[nH]2)cc1 408719001 FBFFDRAOOCAXHU-MXAYSNPKSA-N 532.830 4.053 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCc3ccccc3C#N)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409046468 KHCWECGVPLUGPF-FSPONLMBSA-N 667.740 4.199 30 40 KIEB COC(=O)COc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1Br 409293827 LWHOMRKQTAUBNM-UHFFFAOYSA-N 537.208 4.479 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1OC 100217390 ZEEPGFJPHPIFTO-CMISJSSVSA-N 548.661 4.159 30 40 KIEB C=CCSc1nnc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OCC)cc2)s1 225398612 UWUGWSZZECCUHN-UHFFFAOYSA-N 504.659 4.357 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(OCc2ccccc2)c(OC)c1 408941265 CPCDANLTURGEOM-SGLJYYTGSA-N 730.556 4.399 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2ccc(C)cc2C)c1C 408943634 FYUTXLZHWDQUHL-URYXAQPSSA-N 589.693 4.231 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1 408957931 USQRBAVVLXGOHN-HDGASZAJSA-N 658.462 4.138 30 40 KIEB CCOc1cc(/C=C2\C(=O)ON=C2C)cc(I)c1OS(=O)(=O)c1ccc(Cl)cc1 409077428 DRQRZUSEGIZRPK-NVNXTCNLSA-N 547.754 4.427 30 40 KIEB C#CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCCCC3)c3ccc(Br)cc23)C1=O 409138680 GKUXBVJWCIBMOO-NDENLUEZSA-N 500.418 4.476 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)OC 409284028 KJCTZUUGPZNWIO-NSHDSACASA-N 537.754 4.106 30 40 KIEB COc1cc(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1OCC(=O)N1CCOCC1 409289751 OTVBKDIUJQIRCT-UHFFFAOYSA-N 539.032 4.226 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)O)cc1Br 409323046 MJPSFSJBKNUNJM-UHFFFAOYSA-N 553.207 4.228 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O 409326691 NDWNGSBVJCFKKL-NSHDSACASA-N 537.754 4.407 30 40 KIEB C=CCn1c(SCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2scc(-c3ccc(F)cc3)c2c1=O 1916785 JIOPPPGCTSWDBP-UHFFFAOYSA-N 544.655 4.218 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 8415822 ULWCPMHLOXRRSC-SACAOSOOSA-N 579.646 4.435 30 40 KIEB Cc1c(/C=C2/C(=O)N(c3cccc(C(=O)O)c3)N=C2C(F)(F)F)c(O)n2c(nc3ccccc32)c1C#N 16249438 ZLBFEEQLECJKOM-MHWRWJLKSA-N 505.412 4.420 30 40 KIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@@H]1c1cccc(Br)c1 20219495 UUIYZRDDLUNRFU-QFIPXVFZSA-N 511.420 4.325 30 40 KIEB CCOc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)cc(I)c1OCc1ccccc1Cl 97959476 OXIBBFPQEDAECE-VVGLJFDHSA-N 587.823 4.319 30 40 KIEB CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc(I)c1OCC#N 408789645 QNXCFVFHQWZFMM-HXUWFJFHSA-N 556.356 4.334 30 40 KIEB CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OC)n2c(s/c(=C\c3cn(CC#N)c4ccccc34)c2=O)=N1 408920762 LGBLMQGKRZOKIW-DBXPASCUSA-N 540.645 4.065 30 40 KIEB C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OCC)cc1)C(C(=O)Nc1ccccc1)=C(C)N=2 408927415 WQGDQMPZVFCCRJ-PCJRJIAFSA-N 549.652 4.285 30 40 KIEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 409145168 NCXTZLOKHQZZMY-GJIUUGBDSA-N 553.618 4.420 30 40 KIEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3c(C)n(CC(N)=O)c4ccccc34)cc12 409296917 JGEHKRWCHMPNTK-UHFFFAOYSA-N 505.534 4.449 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1ccc3ncccc3c1)C2=O 524731737 IXOVNIIWIQCSKN-NGTFFEPXSA-N 518.953 4.386 30 40 KIEB biogenic N#CCOc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1I 1531383525 KADXREXZLPCQJP-CVKSISIWSA-N 506.303 4.453 30 40 KIEB CC(=O)O[C@H]1C(=O)C=CC(=O)[C@@]23C(=O)N[C@@H](Cc4c[nH]c5ccccc45)[C@H]2[C@H](C)[C@@]2(C)O[C@H]2[C@@H]3C=CC[C@H](C)C=C1C 2048392507 AZLAYOMQTNEYFJ-HQVBKLNESA-N 570.686 4.403 30 40 KIEB biogenic CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20233896 DKAIAXCSEUUSGD-DEOSSOPVSA-N 515.006 4.048 30 40 KIEB COc1cc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCCN(C)C)cc(OC)c1OC 102529886 BFHCRFJPLVAMIZ-CJJGVWJISA-N 540.657 4.429 30 40 KIEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccc(OC)c(OC)c2)c1 103084223 JHHNKFWUVVQZON-UHFFFAOYSA-N 559.040 4.212 30 40 KIEB COC(=O)[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CO/N=C1/C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 118919071 OPANMDJNUGRZNI-ILHGXLNLSA-N 595.693 4.363 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OCC#N)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br 408770545 YQXGRZYTKPJIQZ-ZYDFGXJWSA-N 632.920 4.134 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)cc(OC)c1OCc1ccc(C#N)cc1 408940597 CDDWHRJXHMRHII-YMONGCMRSA-N 708.566 4.429 30 40 KIEB C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)cc3C(F)(F)F)cc2)C1 409156673 LQNASXFRWRTHJC-AWEZNQCLSA-N 540.336 4.141 30 40 KIEB COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@H](C)C(=O)O 409305912 OMMMZPHSXALRGZ-CYBMUJFWSA-N 532.391 4.208 30 40 KIEB CCOC(=O)COc1c(OC)cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531227137 UEDXZZMOBJMBKG-IETDBYTCSA-N 561.389 4.413 30 40 KIEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(C)C)cc1OCC 9311863 LDDCNNUXLJASBF-KXDYMIPJSA-N 520.626 4.347 30 40 KIEB CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC)[C@H]3c2ccc3c(c2)OCO3)cc1OC 97939669 KAQQNHCRMPBFSE-WTYVLRPYSA-N 535.593 4.374 30 40 KIEB O=[N+]([O-])c1cccc(Nc2nc(N/N=C/C(Br)=C/c3ccccc3)nc(N3CCOCC3)n2)c1 100305121 RIAGLWOOQUYULL-CIQDORQPSA-N 525.367 4.194 30 40 KIEB C=C1C(=O)O[C@@H]2[C@@H]1CC[C@](C)(O)[C@@]13C=C[C@@](C)([C@@H]21)[C@]1(C3)C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@@H]3[C@](C)(O)C[C@H](CC(C)=O)[C@H]21 245377203 IUZHRBIHCJAQQJ-IISIKIIASA-N 550.692 4.072 30 40 KIEB C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(c2ccccc2)N=3)c1 408913799 NNKVCGMYEWDXRP-ARYJOXFRSA-N 526.639 4.009 30 40 KIEB CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(I)c1OCC(=O)OC 409202881 SXZJCZAZIBDJKT-HLNFITAXSA-N 546.427 4.331 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC#N)c([N+](=O)[O-])c1 409326990 PQFVCQIQZNGZLW-CYBMUJFWSA-N 514.336 4.374 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 409362076 SDMULLACGPJURV-UHFFFAOYSA-N 506.415 4.440 30 40 KIEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCC(=O)Nc1ccc(Cl)cc1 409364677 XXIGZZCZKOKNDJ-UHFFFAOYSA-N 557.788 4.426 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(OCC(=O)N2CCOCC2)c(I)c1 1531278145 RJLZWCNQRFFWMO-XODNFHPESA-N 765.184 4.441 30 40 KIEB COCCN1C(=O)/C(=C/c2cc(OC)c(OCC(=O)OC)cc2Br)S/C1=N\c1ccccc1 8400620 CZMQSEAZJQWFGJ-FTTVTTNZSA-N 535.416 4.260 30 40 KIEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4c(CC)cccc4s3)CC2)cc1 10166315 MUKFVHPAFBOLFT-UHFFFAOYSA-N 510.685 4.184 30 40 KIEB O=[N+]([O-])c1ccc(S(=O)(=O)Oc2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2Br)cc1 408754641 OCVIRQNENUMNCD-SRZZPIQSSA-N 566.302 4.387 30 40 KIEB N#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br 408773425 RDFRONKGXFOYKE-NTUHNPAUSA-N 539.567 4.434 30 40 KIEB C#CCOc1c(Cl)cc(Cl)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(C)cc1)C(C(=O)OCC)=C(C)N=2 408834912 XJZWMSUIQCFFSK-VZIOXZNFSA-N 541.456 4.426 30 40 KIEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)cc1Br 408970349 GPGUFSMTSCGWHA-ASSGYOTOSA-N 643.556 4.159 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc(Br)c1O 409049635 XLHSDYVVHKEFTP-JOMPAZHXSA-N 503.352 4.389 30 40 KIEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(Br)ccc2OCC#N)C1=O 409053889 DIJSCRPROPBRFO-AQTBWJFISA-N 513.369 4.213 30 40 KIEB C#CCOc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@H](c1ccc(C)c([N+](=O)[O-])c1)C(C(=O)OCC)=C(C)N=2 409177598 CMSGVAHFJCHWCM-XQNWCSQWSA-N 567.623 4.180 30 40 KIEB CN1C2=C(C(=O)CCC2)C(c2cc(Br)c(OCC(N)=O)c(Br)c2)C2=C1CCCC2=O 409219794 UUXCNASPYWRQGC-UHFFFAOYSA-N 538.236 4.119 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@H](C)C(=O)O)c(OC)c1 1531245259 VIWFHRFVSBWWFP-VNWGXMQCSA-N 532.391 4.424 30 40 KIEB CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 1560406591 DMNDDYKTRRKBJQ-CFZHFNQVSA-N 557.704 4.043 30 40 KIEB O=C1C(NS(=O)(=O)c2ccc(Br)cc2)=C(N2CCN(/C=C/c3ccccc3)CC2)C(=O)c2ccccc21 1315156 IVFSEVZSYWUDJO-CCEZHUSRSA-N 578.488 4.307 30 40 KIEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccccc1 1789525 VSVHGWNUVPTGBH-ZDQFFALBSA-N 527.558 4.133 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(CC)CC)cc1OCC 20289022 KSMYDNHSGDUNFI-AREMUKBSSA-N 524.614 4.175 30 40 KIEB COc1ccc(CC(=O)N2N=C(c3ccccc3)C[C@@]2(O)C(F)(F)C(F)(F)C(F)(F)F)cc1OC 31812375 HVOFPXXRZLQOFW-LJQANCHMSA-N 508.390 4.404 30 40 KIEB COc1ccccc1OCC(=O)Nc1ccc(C(=O)C2=Cc3c(cc4c(c3OC)OCO4)CCN2C)cc1 49543299 BYTORSIRTJECEY-UHFFFAOYSA-N 516.550 4.162 30 40 KIEB biogenic COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cc(Br)c(O)c(OC)c1 97955006 KJIFUNWXPORGSO-YEJXKQKISA-N 532.387 4.102 30 40 KIEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccc(S(=O)(=O)N(C)C)c2)[C@H]1c1ccc(OCc2ccccc2)cc1 98047933 ZSAGEJPZQDRECF-MUUNZHRXSA-N 577.703 4.046 30 40 KIEB O=C(CCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F)Oc1c(F)c(F)cc(F)c1F 110715881 YJQRHPJJGDMPCP-UHFFFAOYSA-N 546.363 4.140 30 40 KIEB COC(=O)c1ccc(/C=c2/s/c(=C(/C#N)C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)n(-c3ccccc3OC)c2=O)cc1 159339998 NXTITEWZLCTTEV-VJUTXQOMSA-N 670.791 4.131 30 40 KIEB CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(O)O 263583494 BFCNODOAQBPTCH-VUEWGSEYSA-N 989.957 4.265 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)c(OCC(=O)O)c(I)c1 408792803 CPLDTWNPLXMBAZ-GOSISDBHSA-N 610.198 4.259 30 40 KIEB C#CCOc1ccc(Br)cc1C([C@@H]1C(=O)CC(C)(C)C[C@@H]1O)[C@@H]1C(=O)CC(C)(C)C[C@@H]1O 408831297 ZHULQBLRGUMCAN-NZUPQLOKSA-N 505.449 4.277 30 40 KIEB COc1ccc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)N=c3s/c(=C/c4ccc(OCC#N)c(OC)c4)c(=O)n32)cc1 408834820 MHDAMFWLSFQCJY-JLHDDXNDSA-N 594.693 4.410 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Br)cc(Br)c4OCC#N)c(=O)n32)cc1OCC 408945273 NSGSSNBTAKWAHA-PKGQOAHCSA-N 677.371 4.243 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OC(C)=O)c([N+](=O)[O-])c1 409297338 KTQSDTGYRRILDU-UHFFFAOYSA-N 538.152 4.200 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@@H](C)C(=O)O)c([N+](=O)[O-])c1 409317194 SIYNDUUDPXXOKK-NSHDSACASA-N 537.754 4.407 30 40 KIEB COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccccc1 6136394 MWYJLQIMPZRTDD-VUTHCHCSSA-N 525.569 4.126 30 40 KIEB C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1ccc(OC)cc1 9331285 VZBZQLPKEFZQHQ-FNUHDPNESA-N 515.418 4.280 30 40 KIEB C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1ccccc1C 34702291 UDFXDACDBKKFOJ-UHFFFAOYSA-N 500.422 4.196 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl 101299428 YLLJLCPFKOEIGM-VYUAJBKOSA-N 550.102 4.077 30 40 KIEB O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@@H]1C=Nc1cc(Cl)cc(Cl)c1 408536398 RFWUJEXPWUARMT-CQSZACIVSA-N 502.095 4.200 30 40 KIEB Cc1cc([N+](=O)[O-])ccc1N=C1NC(=O)/C(=C\c2ccccc2OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)S1 408754931 XBABTCRSYXTBSN-FYJGNVAPSA-N 540.535 4.471 30 40 KIEB C=CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1Br 408951571 LWRPHIDNIVHFBG-MLPAPPSSSA-N 550.159 4.172 30 40 KIEB C#CCOc1ccc(Br)cc1/C=C1/C(=O)N(c2ccc(CC)cc2)C(=S)N1CC(=O)OC 409060327 PVXDIENYIWJGIL-ZHZULCJRSA-N 513.413 4.171 30 40 KIEB COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@H](C)C(=O)O 409281685 NUAYDQOUAXTNIU-CYBMUJFWSA-N 518.364 4.034 30 40 KIEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c(I)c1 409295173 DDSXVXIZDTZMSB-UHFFFAOYSA-N 639.288 4.007 30 40 KIEB CC(C)OC(=O)COc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409295736 OZRZFUFAFOYIKC-UHFFFAOYSA-N 531.363 4.403 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)O)c(I)c1 409306797 PZGWGRVBMNCHEB-LLVKDONJSA-N 570.181 4.060 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1OCC(=O)OC 1531319251 JVNSLXLYHCDRMY-KWRYHKOTSA-N 502.365 4.115 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC#N)c([N+](=O)[O-])c1 1531332505 PQFVCQIQZNGZLW-CJCQAYSXSA-N 514.336 4.374 30 40 KIEB CC[C@H](C)[C@H](NC(=O)C[C@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc2c(c1)OCO2)C(N)=O 1547212422 QVZMJNLBEKGTDB-MYBRZJPFSA-N 643.089 4.011 30 40 KIEB biogenic CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN(C)C)cc1OCC 9044169 GPOWPJFKSWEBJK-MOBKVPTQSA-N 517.420 4.230 30 40 KIEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 85907164 FRXNTGWAGPVGFD-RQGXLREGSA-N 615.837 4.149 30 40 KIEB COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 97960287 BKKBRQPVACFIDB-GDHFJQHYSA-N 533.562 4.283 30 40 KIEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)c1C 102517840 IUBUUBWUTMWQSX-GAPOMRBKSA-N 551.684 4.250 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(-c5ccccc5C(=O)O)o4)c(=O)n32)cc1 408851414 YXKCVWKCTUDQBC-DBXPASCUSA-N 570.623 4.321 30 40 KIEB C#CCOc1c(I)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1OCC 409044622 OLKKRRVKUPPSLQ-GYRAYZOKSA-N 512.163 4.416 30 40 KIEB CCN1C(=O)/C(=C\c2ccc(OCC(=O)OC)c(Br)c2)S/C1=N\c1cccc(C(=O)O)c1 409059476 RNINMAANNYIRMZ-VDVOPKRNSA-N 519.373 4.323 30 40 KIEB COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(I)c1OS(=O)(=O)c1ccccc1 409093057 YZSOCBJWQMZKDM-PDGQHHTCSA-N 561.353 4.412 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1OCC(=O)OC 1531303299 LHQUAHYEVYLIEY-DKZNWEEVSA-N 517.336 4.015 30 40 KIEB CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1 95483303 KIHONEJWVVZFEB-VWLOTQADSA-N 503.555 4.112 30 40 KIEB CCN(CC)C(=O)[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCOCC3)c2)C1 100187216 MAJKVYADOSBLIS-LJISFOLRSA-N 640.807 4.441 30 40 KIEB Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(C(C)(C)C)cc1 102882175 XBJHYHNYDNGEFF-GAPOMRBKSA-N 516.642 4.084 30 40 KIEB C/C(=C/C(=O)C[C@@H](C)C(=O)O)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O 255256819 OVUOUFPIPZJGME-XCNCUYIHSA-N 514.659 4.052 30 40 KIEB O=[N+]([O-])c1ccc(S(=O)(=O)Oc2ccc(Br)cc2/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 408764613 SAMWOSKRBWLTEL-SRZZPIQSSA-N 566.302 4.387 30 40 KIEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc(Br)c1OCc1ccccc1 408764664 SFTNLTYEPBXAOU-CXWWUJLYSA-N 507.384 4.424 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@@H]1c1cccc(OC)c1 408864304 YJWXKQSSVKTLQT-MIUGUJGPSA-N 565.651 4.258 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCc2ccccc2C#N)c(OC)c1 408940879 CMHXCUZTONBYMG-FNTKOXOASA-N 708.566 4.429 30 40 KIEB CCOc1cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccccc1F 408959043 YCDPRZOFTUPLQX-POTNBDKBSA-N 636.677 4.324 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(OC)c1OS(=O)(=O)c1ccc(Cl)cc1 409065581 HSIMAKZUZCJSGO-HYARGMPZSA-N 568.991 4.217 30 40 KIEB C#CCOc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@@H](c1cc(OC)ccc1OC)C(C(=O)N(CC)CC)=C(C)N=2 409093006 YKWHHJAIHLARBA-GJKZIJEQSA-N 595.721 4.286 30 40 KIEB COc1cc(Br)c(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1OC 409164842 ONPXUZQCKIVNRT-HFKVMNANSA-N 546.443 4.173 30 40 KIEB CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O 409301702 DGIKMGAVYWOOSC-ZDUSSCGKSA-N 561.389 4.498 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1 524729522 XFNXKVYGBUGGII-HWJIYBHNSA-N 569.994 4.082 30 40 KIEB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@H]1c1ccc(F)cc1 2139187 UEHRRBNEGHUERN-PNZYDNNZSA-N 513.550 4.069 30 40 KIEB COc1ccccc1/N=C1\S[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)N1CCc1ccccn1 12650474 ZGIYADKYLZDRFJ-AOKXBXCXSA-N 505.556 4.201 30 40 KIEB O=C1c2ccccc2C(=O)N1/N=C\c1c(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc2ccccc12 14922559 LIPWNZLOVNHNRC-YSMPRRRNSA-N 501.476 4.146 30 40 KIEB O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl 32639314 LBGDWQRUHFVNFY-DZNXQGIDSA-N 513.866 4.337 30 40 KIEB Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccc(Cl)cc4Cl)n(C[C@@H]4CCCO4)c3nc12 62700645 ASSBAXKPJOADOS-VMRBLXROSA-N 508.365 4.056 30 40 KIEB COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc(I)c1OCc1ccccc1C#N 97964139 PGGKRNCIGSCNRN-RGVLZGJSSA-N 551.340 4.212 30 40 KIEB C/C(=N\c1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1)c1c(O)c2ccccc2n(-c2ccccc2)c1=O 100643621 DCPHFFNCDSXNQD-LQKURTRISA-N 564.597 4.484 30 40 KIEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2ccnc2)c(OC)c1 102499941 NBYTUYUYZZZWTR-HOGKFDNTSA-N 526.387 4.175 30 40 KIEB COc1cc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2CCN(C)C)ccc1O 102539581 WSLPWQLKQLQXJE-UUALVTFQSA-N 516.594 4.272 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2ccc(Cl)cc2)o1 408959415 ZOPBOIJGXMBXND-MSNSGGQWSA-N 569.014 4.121 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)N2CCOCC2)c(OC)c1 409321382 GGKVLUAYVKNXMG-MRXNPFEDSA-N 591.890 4.454 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(=O)N2CCOCC2)c(OC)c1 409323905 ROHFPKTXHCAQDL-MRXNPFEDSA-N 683.341 4.406 30 40 KIEB CC[C@@H]1CCCCN1[S@](=O)(O)=C1C=CC(=NC(=O)CSc2nnc3c(C)cc4cc5c(cc4n23)OCO5)C=C1 409415997 HRDKISGQSXJCJP-HXUWFJFHSA-N 567.693 4.215 30 40 KIEB NC1=C(c2nc3ccccc3s2)C(=O)CN1c1cccc(C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)c1 3427887 KRMPLQNFMAPZCP-UHFFFAOYSA-N 544.545 4.145 30 40 KIEB Cc1ccc(C)c(Nc2nc(N/N=C/c3cc(Br)c(O)c(Br)c3O)nc(N3CCOCC3)n2)c1 8427615 TUSYTBWWHXUDMQ-OPEKNORGSA-N 593.280 4.451 30 40 KIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1cc(OC)ccc1OC 20219869 XPZCKXVQHNGNMU-DEOSSOPVSA-N 508.571 4.379 30 40 KIEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc4c(c3)OCO4)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC 100255342 CGYKCOSZKKJRBV-AREMUKBSSA-N 563.559 4.237 30 40 KIEB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 101315768 OLYCYHZFPVRZRF-NHFLFORASA-N 599.653 4.323 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)cc(OC)c1OCc1ccc(C#N)cc1 408948997 LFXPOCYDSIZTKF-RIIXYJQGSA-N 755.566 4.271 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)O)c(OCC)c1 409334712 MQHZBIZGSGPENW-AWEZNQCLSA-N 502.365 4.244 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 409361121 QEMLFKTZGHPMAA-UHFFFAOYSA-N 521.386 4.340 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(OC)cc1 14134146 VOVGTRRGVJHTCX-UHFFFAOYSA-N 506.415 4.440 30 40 KIEB O=C1C(=C2N[C@@H](c3ccccn3)[C@@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@H]23)C(=O)c2ccccc21 100326807 PCYADXLCGQXVPN-DYXWJJEUSA-N 504.329 4.172 30 40 KIEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1OCC 102886945 MIQWRSUHXQFXOA-ONQGDUAMSA-N 547.608 4.354 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(OC)c(O)cc4Br)c(=O)n32)cc1OCC 150421193 BAKVZJGWAMQXOM-QARYAGPDSA-N 629.529 4.239 30 40 KIEB COc1ccc(C2=NN(C(=O)COc3ccc([N+](=O)[O-])cc3)[C@](O)(C(F)(F)C(F)(F)C(F)(F)F)C2)cc1 408563548 NBPGKIIKEABIPO-GOSISDBHSA-N 539.360 4.140 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Cl)c3OCC#N)c(=O)n2[C@H]1c1ccc(OCC)cc1 408835881 YRFKQZJENWTBKT-VZIOXZNFSA-N 572.470 4.406 30 40 KIEB C#CCn1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 409044104 NTBOAMJZKBDVCJ-HRIDGTDGSA-N 569.683 4.182 30 40 KIEB CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(N)=O 409290799 NFQBZRCQLMEMJR-UHFFFAOYSA-N 566.250 4.190 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCC(=O)Nc1ccccc1F 409404062 JXZSMXOIKXWXNT-ULYJHAIXSA-N 556.388 4.145 30 40 KIEB C[C@@H](Oc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-])C(=O)O 1531215941 BSFACQPIRYJACP-SKBUGYKVSA-N 517.336 4.099 30 40 KIEB COC(=O)C1=NO[C@]2(/C(C)=N\OC(C)=O)[C@H]1C[C@@H]1[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 13362174 WDBOBNMZFPNSTI-JCHBYYGGSA-N 514.619 4.344 30 40 KIEB biogenic Cc1cc(C)n(-c2ccc(Cl)c(C(=O)Nc3cccc(S(=O)(=O)/N=C4\CCCCCN4)c3)n2)n1 14359319 WHIKRMSBHIRCGR-UHFFFAOYSA-N 501.012 4.041 30 40 KIEB COc1ccc(Br)cc1/C=N/Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1[N+](=O)[O-] 66148541 MHOUGAWLXXEEIN-FSJBWODESA-N 549.359 4.311 30 40 KIEB C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(N(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 100533525 XMXBVVDZGBQIME-QKSFETHESA-N 612.546 4.200 30 40 KIEB Cc1cccc(C)c1N1C(=O)C(=O)[C@@H](c2nc3ccccc3s2)/C(=N\c2cccc3c(O)nnc(O)c23)C1=O 104277589 NIJZYFRBIFCUDS-ZGTJORTRSA-N 537.557 4.266 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)cc(OC)c1OCc1ccccc1C#N 408942523 DTNJHSDUEAKZKW-YMONGCMRSA-N 708.566 4.429 30 40 KIEB C#CCOc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1Br 409018108 RFLHIHVOLMMWQP-WOJGMQOQSA-N 547.203 4.063 30 40 KIEB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(Br)c2)C1=O 409065116 GHEZUCKPRIRLRT-UZPSYVQNSA-N 501.358 4.498 30 40 KIEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(OCc2cccc([N+](=O)[O-])c2)c(OC)c1 409128116 DBKYZOOQMJGJAI-HXUWFJFHSA-N 559.369 4.409 30 40 KIEB CCOC(=O)COc1cc(Br)c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC 409298404 ZIEMXMLJWFKOIC-UHFFFAOYSA-N 567.234 4.317 30 40 KIEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)cc1OCC(N)=O 409306338 ZNRJUBIYIJRPDD-UHFFFAOYSA-N 527.419 4.352 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O[C@@H](C)C(=O)OC 409334605 UISBPKWCGULSHA-KBPBESRZSA-N 531.363 4.403 30 40 KIEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCc1cccc(F)c1 409401140 AISFNCYXCCBCFM-SNHGZMDHSA-N 546.336 4.159 30 40 KIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 8893407 MUTQLHXHFZMDCJ-HSZRJFAPSA-N 517.409 4.469 30 40 KIEB COc1c2c(cc3c1[C@@H](C#CCOc1ccc4c(c1)CC[C@@H]1[C@@H]4CC[C@@]4(C)[C@H]1C[C@H](O)[C@@H]4O)N(C)CC3)OCO2 70708302 JIJBIRWDXBJAGK-YYMPCEFLSA-N 545.676 4.223 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc1OC 106703783 PJGGLVJJDNSNSO-PDGQHHTCSA-N 501.358 4.145 30 40 KIEB C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C/C(=N\OCC(=O)NCC(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]34C)[C@@H]1CC[C@H]2O 118918534 YDSNQFWQNLJZJS-PHYXBXDRSA-N 606.764 4.172 30 40 KIEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(OC)c1OCc1ccc(Cl)c(Cl)c1 408549693 XDJSJUJJPKRZIO-VXLYETTFSA-N 505.354 4.375 30 40 KIEB C#CCn1cc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)c2ccccc21 408769014 KYCUPCBDAICBDW-QHZSLAKNSA-N 620.525 4.166 30 40 KIEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12 409219053 INGKZCDAHLBSIR-BTDGSHOXSA-N 583.619 4.415 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 409356161 FHBOQZZUIKBHEU-UHFFFAOYSA-N 528.034 4.344 30 40 KIEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)c(Br)c1OCC(N)=O 1531384934 OGHYVEJPRTUKTK-KVSWJAHQSA-N 586.240 4.343 30 40 KIEB COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4cc(C(C)C)c(OC)cc4C)c(=O)n32)c(OC)c1 2186240 RZWLUBPCMVUZLA-ZWTBYVTRSA-N 520.651 4.282 30 40 KIEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O 79221649 STXSYZVNJGDNNR-NGZLHSSQSA-N 648.753 4.141 30 40 KIEB CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)C1 150401650 ZJVMTODUYJMIDT-CEFYLSSLSA-N 750.835 4.269 30 40 KIEB CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)c(Br)cc1OCC(=O)O 408794622 JWMZEAHZZOQQML-OAQYLSRUSA-N 528.355 4.053 30 40 KIEB C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC(C)C)cc2)C(C(=O)OCC)=C(C)N=3)c1 408860228 YZTHHWWRCAFMGL-KDSDTBODSA-N 518.635 4.150 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 409069789 WQUVYOOLCBIEIG-OEAKJJBVSA-N 558.503 4.486 30 40 KIEB C=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)N1CCOCC1 409294564 AYGZMHFCCNUFLH-UHFFFAOYSA-N 544.652 4.301 30 40 KIEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)O)c([N+](=O)[O-])c1 409297772 LBCQTWHUTNWSSP-UHFFFAOYSA-N 537.754 4.364 30 40 KIEB C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(I)cc1 409342776 HJDZXMJIZSFNSQ-UHFFFAOYSA-N 520.396 4.399 30 40 KIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1O[C@@H](C)CC 409347153 MVEVELMXTGMDDK-ZDUSSCGKSA-N 507.328 4.165 30 40 KIEB COc1cc(OC)c(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 101310312 FYHGROIWJDFOFD-NZXNAABISA-N 610.154 4.095 30 40 KIEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cc1F 102377918 YQQNEDBPYSNFTJ-CJJGVWJISA-N 510.606 4.490 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C 102527616 PPYYPYZITFGMST-LFVOPCPISA-N 523.523 4.090 30 40 KIEB C#CCOc1ccc(Br)cc1[C@H](C[N+](=O)[O-])Sc1nnc(C)n1-c1ccc(OC)cc1 408568204 HWQHJMAKQSNDCO-FQEVSTJZSA-N 503.378 4.469 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)cc(I)c1OC(C)C 408944569 GUEYJSWSMIKIOW-NZIXWJBMSA-N 778.382 4.204 30 40 KIEB C=CCOc1c(Br)cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1I 408954414 PLVCCFKARGTDFL-OZORCGAZSA-N 729.366 4.139 30 40 KIEB C#CCOc1c(I)cc(Br)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OCC)c(OCC)c1)C(C(=O)OC)=CN=2 408954508 XJBIROARKVCXHP-JDQXFBDKSA-N 723.383 4.195 30 40 KIEB CCOc1cc(/C=C2\SC(=N)[C@@H](c3nnc(CC)s3)C2=O)cc(Br)c1OCC(=O)O 409337058 SVSCASYJHYOCEP-PJSLTAKOSA-N 512.407 4.143 30 40 KIEB CCN1C(C(=O)c2ccccc2)=C(NC(=O)CCc2ccc(OC)c(OC)c2)c2ccccc2S1(=O)=O 1405756 FMUZKURQCSRYIP-UHFFFAOYSA-N 520.607 4.029 30 40 KIEB Cc1ccc(CNC(=O)CCCCCn2c(=O)c3sccc3n(Cc3ccccc3C#N)c2=O)cc1 9598942 ZEBFNSZSJJESPZ-UHFFFAOYSA-N 500.624 4.330 30 40 KIEB CCN(CC)S(=O)(=O)c1ccc(C)c(/N=C2/S[C@H](CC(=O)Nc3c(C)cccc3C)C(=O)N2CCOC)c1 97982156 WEPOVBBRIDXCKW-SNSKHAEWSA-N 560.742 4.249 30 40 KIEB CCOc1cc(Br)c(N2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OCC 101311272 NZXSNJXPXDGQLR-FOJVISAISA-N 567.527 4.399 30 40 KIEB CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Br)c1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 408761299 DVFVJYYGDKCXID-ZVHZXABRSA-N 598.453 4.145 30 40 KIEB O=C(O)COc1c(I)cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc1I 408776324 YQCKUWVXHWWYIS-ZSOIEALJSA-N 606.179 4.251 30 40 KIEB C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3cccc([N+](=O)[O-])c3)c(I)c2)C(=O)NC1=S 408902591 KSGTXUIFGJKALV-OVCLIPMQSA-N 628.242 4.354 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Cl)ccc1OCc1ccccc1 408957211 SKUXZAAPNWPEER-KKPDBWAYSA-N 609.079 4.440 30 40 KIEB C#CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC 409032588 JZOHERHHSPYQRK-MKWGYRPRSA-N 672.541 4.211 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCc4ccccc4C#N)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409040732 UEWBSPIEOONUPW-FWWOIACNSA-N 667.740 4.199 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC(=O)N2CCOCC2)ccc2ccccc12 409305280 URHMGMQKUFPTQL-UHFFFAOYSA-N 563.452 4.385 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409362359 VAKXMLOGDHMJGW-HSZRJFAPSA-N 521.643 4.417 30 40 KIEB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1OCc1ccccc1C#N 409398811 CYECBDDYYBIKDD-QRVIBDJDSA-N 527.533 4.347 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OC(C)C)c([N+](=O)[O-])c1 1531347412 DEOGAMSKROATJX-BRJLIKDPSA-N 531.363 4.232 30 40 KIEB Cc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)n2c(nc3ccccc32)c1C#N 1017582 BMVJHBTZWXXZIH-UHFFFAOYSA-N 500.411 4.485 30 40 KIEB C=CCn1c(CNS(=O)(=O)c2ccc(Br)cc2)nnc1SCc1ccc(C(=O)OCC)cc1 3125402 PXJAABPEDQNUPW-UHFFFAOYSA-N 551.488 4.174 30 40 KIEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1OCC 9328699 VGVJKNMJFNYTNX-IOUQRVAPSA-N 508.615 4.181 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2nnnn2-c2ccccc2)c(OC)c1 98008123 LBDFQRONKBBONX-MHZLTWQESA-N 543.624 4.417 30 40 KIEB CCCCCCCCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccccc4)nn3c2=O)cc1OC 100896452 BAVOVIUIYBUGNV-PLRJNAJWSA-N 505.640 4.398 30 40 KIEB O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 101299538 OBPPFUZCYPUCKS-GNOCCYRVSA-N 555.722 4.002 30 40 KIEB COc1cc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC 102538884 ZLHCDLMQFNNGNU-TXTDGAROSA-N 582.694 4.200 30 40 KIEB COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCCn2ccnc2)c1 102864030 VIRPEWVOAMPLFM-ZHHPLPSFSA-N 511.962 4.074 30 40 KIEB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(Br)c2)C1=O 409065115 GHEZUCKPRIRLRT-BUESGFEBSA-N 501.358 4.498 30 40 KIEB CCOc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)ccc1OS(=O)(=O)c1ccccc1 409080729 NYDXEMBMSUYFLA-UHFFFAOYSA-N 551.617 4.351 30 40 KIEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3c(OCC#N)ccc4ccccc34)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 409106112 MJWVGBFNAACAPS-RAWKODRKSA-N 596.709 4.176 30 40 KIEB C=CCN1C(=O)N/C(=C/c2cc(I)c(OCc3ccccc3C#N)c(OCC)c2)C1=O 409130376 HNSLJTGTEBFXOV-YBFXNURJSA-N 529.334 4.219 30 40 KIEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccc([N+](=O)[O-])c3O[C@H](C)C(=O)O)cc12 409296749 RFZWOEJOQASJDT-OAHLLOKOSA-N 528.477 4.461 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC(=O)OC 409336435 SLMXQDUOZAYXII-UHFFFAOYSA-N 582.205 4.216 30 40 KIEB COc1cc([C@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3nc(N)nc(O)c32)ccc1OCc1nccn1C 1547138366 JOYYWJMGYZJFCU-WUXCBMSSSA-N 675.098 4.191 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(OC)c(OC)c1OC 2072849 ZJFVJKXPJMPZQD-SSOJOUAXSA-N 523.582 4.264 30 40 KIEB CS/C(=N\S(=O)(=O)c1ccc(Cl)cc1)NCCCCN/C(=N/S(=O)(=O)c1ccc(Cl)cc1)SC 8665495 YTVKOVKIJQHPKS-UHFFFAOYSA-N 583.610 4.468 30 40 KIEB Cc1cc(C)nc(N/C(=N/C(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)NCCc2c[nH]c3ccc(Cl)cc23)n1 8758747 GPDCTGWXONSEJS-QGZVFWFLSA-N 544.015 4.040 30 40 KIEB CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2c(C)nn(-c3ccccc3)c2N2CCCC2)c([N+](=O)[O-])c1 12495392 PZRQNXQCQHNZBX-NLRVBDNBSA-N 525.635 4.166 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20219381 JEUWIDWTVPHIBQ-RUZDIDTESA-N 520.582 4.141 30 40 KIEB COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1 70672164 LGJGZAYJXOXHFV-SHLZSQHWSA-N 625.719 4.156 30 40 KIEB biogenic CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@@H](CC(C)C)C(=O)O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 70691943 QJYRTSQMRUJKHG-DMJCCYTMSA-N 601.737 4.328 30 40 KIEB biogenic C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3cccc(F)c3)c(I)c2)C(=O)NC1=S 408903146 PXJQSNRAPXOAPU-OVCLIPMQSA-N 648.235 4.427 30 40 KIEB C#CCn1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)c2ccccc21 408944837 VULXMKICYVZNDM-ASZNLBCTSA-N 539.657 4.173 30 40 KIEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1OC 408982696 DXMZRDLNOLWOST-OVCLIPMQSA-N 552.752 4.493 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O 408994424 FZIMPJCBKAWAQT-OWXSRONMSA-N 550.702 4.353 30 40 KIEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1OCC 409245979 BZLBLYNKJNLZLF-DEDYPNTBSA-N 592.411 4.386 30 40 KIEB O=C(COc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-])N1CCOCC1 409321528 GVOUPHVZAYBDCY-UHFFFAOYSA-N 598.454 4.235 30 40 KIEB C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 409359515 ORYPHMRYQCRWGN-UHFFFAOYSA-N 506.657 4.245 30 40 KIEB COC(=O)[C@@H]1C[C@@]23CCC[N@+]4(CC(=O)c5ccc(OC)c(OC)c5)CC[C@@]5(c6ccccc6N[C@]15CC2)[C@H]34 524731364 UIXRDYIGJLVOGC-WVUXHEJMSA-N 517.646 4.345 30 40 KIEB biogenic COc1ccc(-c2n[nH]cc2[C@H]2CC(=O)NC3=C2C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)cc1 524731911 OVKAPSTWQYWAML-MDEKPVRISA-N 563.994 4.237 30 40 KIEB biogenic C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)c1 13010472 KMDDIMOPWQZLKM-MHZLTWQESA-N 523.630 4.010 30 40 KIEB C=CCc1ccccc1OCCOc1ccc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc1Cl 97964422 ONMXWGQIUODAMY-PKDRVQFCSA-N 545.042 4.148 30 40 KIEB C=CCSc1nnc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)s1 223538113 UCYJBICSBILCPW-UHFFFAOYSA-N 541.076 4.321 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(OCc2cccc(Cl)c2)cc1 408954126 PFTSDUFXHYJZAT-MEKONTDUSA-N 609.079 4.440 30 40 KIEB CCN1C(=O)/C(=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)SC1=Nc1ccccc1 409386973 PFCNCRPJWPSTPC-POLMPROESA-N 530.444 4.311 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)N2CCOCC2)cc1Br 1531277922 GFPLNVSKOGUFBM-WKULSOCRSA-N 636.341 4.393 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)N2CCOCC2)c(Br)c1 1531342792 MXOBZWVTVKEOTE-RWPZCVJISA-N 606.315 4.384 30 40 KIEB COc1ccc(S(=O)(=O)N(c2oc(-c3ccccc3)cc2C#N)S(=O)(=O)c2ccc(OC)cc2)cc1 1389879 WADOMCQNCOMLSY-UHFFFAOYSA-N 524.576 4.420 30 40 KIEB Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(C(C)(C)C)cc1 8905423 MOYMDNQXILQHBH-VWLOTQADSA-N 516.642 4.159 30 40 KIEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)cc1F 9108697 ZMUZNVBDQUPUMH-HSZRJFAPSA-N 502.970 4.177 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2ccccc2OC)nc1C 17163118 WZLWEVTYXFTPJN-FQEVSTJZSA-N 508.552 4.347 30 40 KIEB COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(OC(=O)c3cccnc3)cc2)cc1 97982482 NNNOIAISNIRLSQ-LQKURTRISA-N 547.549 4.464 30 40 KIEB C#CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1OCC 103859431 XUWINQLEQGPTTI-MHWRWJLKSA-N 548.187 4.289 30 40 KIEB O=c1c2c3c(sc2ncn1/N=C/c1cc(Br)cc(I)c1O)CCCC3 105518045 RMPKUOJSMOVGGZ-QPSGOUHRSA-N 530.185 4.292 30 40 KIEB CCCCCCCCCCCCCCC(=O)N[C@@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 245265388 GSFASBRROJPELG-YOTWPPPCSA-N 571.708 4.277 30 40 KIEB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(I)c3OCC#N)c(=O)n2[C@H]1c1ccc(F)cc1 408810010 OTDDRHSIPDRPFH-RZXXJPOTSA-N 682.309 4.207 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(-c5ccccc5C(=O)O)o4)c(=O)n32)cc1 408851413 YXKCVWKCTUDQBC-CMISJSSVSA-N 570.623 4.321 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccccc4OCC#N)c(=O)n32)cc1 408920277 IAMIRCDOPDUKJW-QYTZQGLJSA-N 550.640 4.175 30 40 KIEB COc1cc(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OCC(=O)OC(C)C 409278415 DXXUKYRBZGJLLD-UHFFFAOYSA-N 522.783 4.342 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@H](C)C(=O)O)c(OC)c1 409291184 WRFHLYKMWDPNAX-LLVKDONJSA-N 508.756 4.118 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1ccc(Cl)c([N+](=O)[O-])c1)C2=O 524731488 ZQKGHHFOLRHEOQ-JBBSYBRQSA-N 547.347 4.399 30 40 KIEB biogenic COc1ccc([C@@H](CNC2=CC(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)N(C)C)cc1 604404005 HUZQOBJWPCAEMH-KMNVGERZSA-N 515.006 4.065 30 40 KIEB biogenic C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Cl)ccc4O)c(=O)n32)cc1OCC 2121216 OARBFKWLJWIRKB-GJFKPFFXSA-N 555.052 4.121 30 40 KIEB COc1cc(/C=C2\SC(=S)NC2=O)cc(I)c1OCc1ccccc1C#N 9762203 VMDDKXWFWGNPGO-PXNMLYILSA-N 508.362 4.239 30 40 KIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2O)[C@H]1c1cc(OC)c(OC)c(OC)c1 101162902 RFWQVFCFHARFAY-JOCHJYFZSA-N 563.445 4.101 30 40 KIEB COc1cc(OC)c([C@H]2C3=C(C[C@H](c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3[nH]nc(O)c32)cc1OC 102052841 GAHOIOOVYOTWFD-NPMABZOXSA-N 537.569 4.125 30 40 KIEB C=CCOc1c(Br)cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1Br 408564746 FQCYGUDWHGIPSM-LPLGYCIKSA-N 537.208 4.298 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1 408695490 VPQSJWCJQFHLBY-HZHRSRAPSA-N 518.566 4.495 30 40 KIEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 408756556 ZWFOOCVFGHWEPA-LPYMAVHISA-N 531.459 4.024 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Cl)cc(Cl)c4O)c(=O)n32)cc1 408852390 TZJQPPBKGOLBRU-AFHVAHMMSA-N 545.444 4.376 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC#N)c4ccccc34)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1 409087464 CQEHZIDOGJFSMZ-ZDGAQAAHSA-N 591.487 4.048 30 40 KIEB Cc1ccc(NC(=O)COC(=O)c2ccc(/C=N\Nc3nc(=Nc4ccccc4)nc(N4CCCC4)[nH]3)cc2)cc1 409204619 BRSDGVYDVPDOAJ-DXJNIWACSA-N 550.623 4.187 30 40 KIEB COC(=O)COc1c(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Br 409281533 MTMRLJFREXHICG-UHFFFAOYSA-N 588.050 4.426 30 40 KIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCC(=O)Nc1ccccc1F 409348070 ORHMHOKKNYVSSL-UHFFFAOYSA-N 555.360 4.302 30 40 KIEB Cc1ccc(S(=O)(=O)OCCCc2cn(S(=O)(=O)c3ccc(C)cc3)nc2C(F)(F)F)cc1 12505870 SXLNCZFWYXAGKX-UHFFFAOYSA-N 502.536 4.094 30 40 KIEB in-vitro NCCNc1ccc2ccccc2c1S(=O)(=O)OC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 100497577 LAMCCZWFXXIQQU-NDEPHWFRSA-N 617.680 4.214 30 40 KIEB COc1ccc(Cl)cc1N1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 101307631 LKCGTIWRCYNPNR-XOQSFTMLSA-N 580.128 4.086 30 40 KIEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OCC 408810884 QEWWPKYZPFROEC-GZTJUZNOSA-N 501.333 4.088 30 40 KIEB C=CCc1cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 408958336 VSYJMQKWUYFEAO-WASRFYDNSA-N 689.722 4.431 30 40 KIEB COCCn1c(SCC(=O)Nc2ccccc2SCC#N)nc2sc3c(c2c1=O)CCCC3 514374577 WMNKZYAEJVCZEB-UHFFFAOYSA-N 500.671 4.330 30 40 KIEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(=O)c(Cc4ccc(OC)cc4)nn3c2=O)c(C)c1 2589213 YJMKUJWAPKWGDQ-CEUNXORHSA-N 589.677 4.384 30 40 KIEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl 32506244 CQAFHSFEPSHBLS-SKVYUPKPSA-N 506.930 4.342 30 40 KIEB CCCCCCCCn1c(Sc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCCCCCC)nc2c1c(=O)n(C)c(=O)n2C 101508478 GLLWJAJIGJNCKR-UHFFFAOYSA-N 614.817 4.053 30 40 KIEB Cc1ccc(S(=O)(=O)OC[C@@H]2OCO[C@H](COS(=O)(=O)c3ccc(C)cc3)[C@@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1 150387247 CUTZJBATQQWHOW-AOJHZZQJSA-N 810.943 4.321 30 40 KIEB COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc(-c5cccc([N+](=O)[O-])c5)o4)c(=O)n32)cc1 408730436 QVRZDRAPXJVFGR-AQIZGWBQSA-N 515.547 4.001 30 40 KIEB O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])cc(Br)c1O 409145373 OWNDGMQDZJCDNR-DWMOPVACSA-N 518.323 4.289 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1 409313228 OZKLRXYCCUUKMJ-HNNXBMFYSA-N 606.861 4.354 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1 409403271 HLFYXBVNGXPFLT-PCNTZYQVSA-N 511.937 4.036 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(=O)O)c(OC)c1 1531155954 CWWLCXMELBVDDV-YSURURNPSA-N 553.207 4.228 30 40 KIEB CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc24)C(C(C)=O)=C(C)N=3)ccc1O 708491 UEXBLUZDNRXIQN-LMVGNEGFSA-N 514.603 4.090 30 40 KIEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCCOc3ccccc3C)cc2)o1 20229696 KINARSZKAHSFHN-SANMLTNESA-N 504.583 4.494 30 40 KIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(OC)c(OC)c1 20394105 DXFAFCYHFKAWQY-DWXRJYCRSA-N 508.615 4.337 30 40 KIEB O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 32507561 LEHJHJOAKIPCFG-LKPYKVMKSA-N 504.939 4.083 30 40 KIEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 33758458 LMNNQZCOAQEWLK-OAHLLOKOSA-N 516.023 4.357 30 40 KIEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1OC 100362539 BBBLTSKCCRPDTB-WOJGMQOQSA-N 550.330 4.457 30 40 KIEB C=CCN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1 100974022 HVURXZXSYSHQJB-HATACVMWSA-N 508.375 4.205 30 40 KIEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(Br)c1)c1cc(Br)ccc1O 100989998 VVLRAHIIYAOWLA-NRFANRHFSA-N 580.273 4.218 30 40 KIEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]nc(O)c1[C@H]2c1cc(I)cc(I)c1O 102046528 KNXXRPGOHJQVNJ-LBPRGKRZSA-N 577.160 4.231 30 40 KIEB CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc(Br)c1OCC(=O)O 408792686 BLASCHXEYFJVTB-OMUIKQHUSA-N 535.372 4.243 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(I)cc(I)c4OC(C)=O)c(=O)n32)cc1 408851807 GIDMZOAZPWALME-RWTNITNYSA-N 770.383 4.498 30 40 KIEB COc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c2ccccc21 409217325 BIHDWFJPPKPJJF-SYBJMBIXSA-N 583.644 4.429 30 40 KIEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OCC(=O)O 409281606 FBLYIPYJSCJKNE-UHFFFAOYSA-N 604.049 4.347 30 40 KIEB Cc1ccc(S(=O)(=O)N/N=C2\C(=O)N(c3ccc(Cl)cc3C)C(=O)C(=O)[C@@H]2c2nc3ccccc3s2)cc1 5809322 XDFCXYKCEJLCGO-XLQWAHJQSA-N 567.048 4.127 30 40 KIEB Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(C(C)C)cc1 8835848 BMPQMRCYAXHUOO-AREMUKBSSA-N 502.615 4.067 30 40 KIEB Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Br)c2)cnn1-c1ccccc1 9068535 MDAGNTCGVJUGKE-QHCPKHFHSA-N 523.431 4.473 30 40 KIEB C=CCN(C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1nc(-c2ccccc2)cs1 13145480 WKKGNPOMEMFESM-UHFFFAOYSA-N 504.033 4.317 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC 97954054 NRWNMDVWKGLHQM-MHZLTWQESA-N 545.592 4.286 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(OC)c(OC)c1 100575849 TVPJGRPVVPTZTI-PIIWDFAUSA-N 537.609 4.272 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(OC)cc1OC 100575870 XIKQUFBEBPQORZ-VKGTZQKMSA-N 537.609 4.272 30 40 KIEB CCCCOc1cccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 101310434 KXNIKFUGHBLJRN-ZILRHYJXSA-N 509.049 4.199 30 40 KIEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OCC)cc2)c1C 102538755 BHXFFKFFZYTHNU-UVDRRRQGSA-N 503.555 4.224 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C 102542829 MAGPJCHDYORYBX-GROYHEBESA-N 513.915 4.426 30 40 KIEB C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 223167295 RIIBTGPLAPTVAU-PMERELPUSA-N 577.722 4.485 30 40 KIEB CCN1C(=O)/C(=C\c2cc(Br)c(OCC(=O)OC)c(OC)c2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409155715 MLAVLENBLIQQFY-LUVROZRPSA-N 618.506 4.106 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)OC)c([N+](=O)[O-])c1 409326761 NUKJTBBPNCKIAY-KBPBESRZSA-N 531.363 4.403 30 40 KIEB C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1c(C)cc(I)cc1C 409360633 QSKHDAAZHFBEEV-UHFFFAOYSA-N 579.439 4.485 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1OC(C)=O 1531265038 QYACOMKHEXRLNX-AUEPDCJTSA-N 507.728 4.481 30 40 KIEB COc1ccc(CCN2C(=O)[C@](NC(=O)c3ccc(OC)c(OC)c3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 1885228 XVAOPFOSTKMZKG-NDEPHWFRSA-N 560.569 4.471 30 40 KIEB COc1cc(C(=O)OCC(=O)Nc2sccc2C#N)ccc1OCC(=O)Nc1ccc(Br)cc1 3345745 CITMWBZGGJDQDD-UHFFFAOYSA-N 544.383 4.204 30 40 KIEB O=C(CN1C(=O)c2ccccc2C1=O)Oc1ccccc1/C=C1\Oc2ccc(Br)cc2C1=O 27021683 XQTZOWZPHCPOJI-NHDPSOOVSA-N 504.292 4.267 30 40 KIEB COc1cc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC 102527169 IQKVSVKUBCOWBF-TXTDGAROSA-N 582.694 4.200 30 40 KIEB COc1cc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC 102717029 ZCJRIYOXGBKOAT-AYWGPLOBSA-N 508.527 4.422 30 40 KIEB CN(C)S(=O)(=O)c1cccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2/N=C/c2cccc(F)c2)c1 102959916 BLGUYIIQBPMDOD-IGNUBMMTSA-N 551.625 4.052 30 40 KIEB Oc1ccc(/N=N/c2cccc(C(F)(F)F)c2)cc1/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 408727219 XXVMIMQDJNZVOM-ORGPHRGMSA-N 557.537 4.131 30 40 KIEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)cc1OC 408831325 QOHZYAAWIFKUJO-NTUHNPAUSA-N 507.326 4.250 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3OCC#N)c(=O)n2[C@H]1c1ccc(OCC)cc1 408831400 ZNHAVUUXTMCCFW-VZIOXZNFSA-N 755.372 4.309 30 40 KIEB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(C)cc2)n2c(s/c(=C\c3ccccc3OCC#N)c2=O)=N1 408924017 PSROWJFRYJRCHK-WHNPURCTSA-N 520.614 4.085 30 40 KIEB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1OCC(=O)Nc1ccc(F)cc1 409402043 VBWMLELJRKCYGG-UCQKPKSFSA-N 577.565 4.443 30 40 KIEB CCOC(=O)[C@@H](C)Oc1c(OC)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 1531385537 YMZXPEZMSBMLQR-SVMUSQEWSA-N 501.539 4.293 30 40 KIEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2Cl)cc(OC)c1O 12622527 SGDWPQBBGQHIIU-FSJBWODESA-N 506.924 4.218 30 40 KIEB COc1ccc(/N=C/c2cc(I)cc(I)c2O)cc1OC 14921055 JPPCHNOKDPIIFG-QGMBQPNBSA-N 509.081 4.369 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C(C)C)cc2)C(C(=O)OCC)=C(C)N=3)ccc1O 59677861 WBGXDFIGJKNDTC-OCEWKHMESA-N 502.636 4.356 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl 101303209 BKYQGFHWOFERDK-QSFANIELSA-N 564.129 4.073 30 40 KIEB COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl 101311091 WKIKTHZBFIZFFM-HMANYKETSA-N 518.966 4.212 30 40 KIEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1 102652368 RXLMOFZUZUHXML-MOBKVPTQSA-N 550.589 4.424 30 40 KIEB O=C(O)c1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2ccc(Br)cc2)c([N+](=O)[O-])c1 102982426 PVBBANUBXSYTDO-WSDLNYQXSA-N 519.333 4.302 30 40 KIEB CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 253529712 NDYMQXYDSVBNLL-CRNYAZCKSA-N 556.696 4.190 30 40 KIEB biogenic,in-vitro C=CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1ccccc1)C(C(=O)OCC)=C(C)N=2 408809608 HYWYOKVBDHMTBG-FQWPPLDYSA-N 539.451 4.126 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Cl)c(OC(C)C)c(OCC)c1 408948531 KQKQWGXIECZNFQ-JOAPEWEFSA-N 605.088 4.046 30 40 KIEB Cc1ccc(NC(=O)COC(=O)c2ccc(/C=N\n3cnc4sc5c(c4c3=O)CCCC5)cc2)cc1 409206158 MPLAJZUOZQNBDK-NUJZUDFISA-N 500.580 4.323 30 40 KIEB C#CCOc1cc(Br)c(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC 409387945 YYTSCLCUGZDROA-GIJQJNRQSA-N 506.330 4.086 30 40 KIEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Br)c2)c1C 53290518 GJRVLYFNQZRLKL-OAQYLSRUSA-N 532.435 4.101 30 40 KIEB COc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3sc4c(c3C#N)CCCC4)c2)cc1 103114610 SNWDYRZMTSVKRP-UHFFFAOYSA-N 525.608 4.103 30 40 KIEB CCCCCCCCCCCC(=O)N[C@@H]1C[C@@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O 150388754 LTLZGCOMTCBADO-USFXWGDUSA-N 725.832 4.080 30 40 KIEB C=CCSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3cc(Cl)ccc3O2)s1 223146296 NQHQEHJXNMEQAF-GOSISDBHSA-N 539.060 4.073 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1cc(Br)ccc1O 408543530 PSCDCGZMKMSAIU-UHFFFAOYSA-N 530.448 4.167 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1OCC(=O)OCC 408777434 ZAWNIEBUAODVBQ-UDWIEESQSA-N 541.398 4.403 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc(C)cc2)c(OC)c1 408943615 FWZOIRKMHUEBFI-JRJHLGQKSA-N 618.687 4.103 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(OC)c(OCc2ccc(C(=O)O)cc2)cc1Br 408947844 JWAISTMADPACHI-JQHASYOZSA-N 727.565 4.255 30 40 KIEB COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2cc(OC)c(OC)c(OC)c2)C4=O)cc1O 1081801628 DIKJKKAXUBBAIO-AAWXNRKFSA-N 504.491 4.484 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)N[C@@H](C)C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c2ccc3c(c2)OCO3)C(=O)C[C@@H]1C 1547208640 ZZVSWVPAWFIIKX-HPLDHMMDSA-N 774.223 4.307 30 40 KIEB biogenic C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC 408782476 HIPRQXGUININJV-MHWRWJLKSA-N 503.736 4.180 30 40 KIEB CCOc1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc(I)c1OCC(=O)OC 408929092 QTYKYZAOPFIUJX-KQEJLNDGSA-N 637.496 4.312 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCc3ccc(C#N)cc3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409043762 ZLKSLOKDYMWHMJ-MQCBVOCZSA-N 667.740 4.199 30 40 KIEB CCOC(=O)COc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OCC 409307365 SNHLVCRNIVBKOC-UHFFFAOYSA-N 522.783 4.344 30 40 KIEB N#Cc1ccc(NC(=O)[C@H](OC(=O)c2ccccc2Cl)[C@@H](OC(=O)c2ccccc2Cl)C(=O)O)cc1 409381646 VEMKRHLSFGDZKW-NHCUHLMSSA-N 527.316 4.339 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1O[C@H](C)C(=O)OCC 1531342990 YEHINNUZIJLGCX-NXYZXBHKSA-N 516.392 4.333 30 40 KIEB CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)NC(=O)CCCCCc1ccc([N+](=O)[O-])c2nonc12 2061000473 XYGMFUIHENMQPG-VLTHLDPVSA-N 722.877 4.153 30 40 KIEB COc1ccc(CN2C(=O)[C@](NC(=O)c3ccc(OC)c(OC)c3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 2235404 LWIYTHVDPYMUPL-MHZLTWQESA-N 546.542 4.429 30 40 KIEB COc1cccc(CN2C(=O)[C@](NC(=O)c3ccco3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)c1OC 2399907 MVOIEOBDUGULSG-DEOSSOPVSA-N 506.477 4.013 30 40 KIEB COc1cc2c(c(OC)c1)C(=O)C1=C(O)[C@@H]3C(=O)C(C(=O)NC(C)(C)C)=C(O)[C@H](NC(=S)c4ccccc4)[C@H]3C[C@@H]1C2 4879596 ISBWSZWZHFDWSY-WPSJIRAHSA-N 590.698 4.150 30 40 KIEB Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)CCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 101313200 CELIYUMDELYSFX-MCNQUGEWSA-N 507.475 4.300 30 40 KIEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Cl)c2)cc1F 102615177 PGRKCYPIESBLLM-AYWGPLOBSA-N 502.970 4.020 30 40 KIEB C=CCNC(=O)C(=O)Nn1c(C(=O)Nc2cc(Cl)cc(Cl)c2)cc2cc(Br)ccc21 408578423 UFYRKXOZHYAGHC-UHFFFAOYSA-N 510.175 4.335 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC#N)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1Cl 408827308 KQYUUIAVDLRDHR-JCAJYURWSA-N 617.865 4.025 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(-c5cccc(C(=O)O)c5)o4)c(=O)n32)cc1 408844323 CDEFKNVIKPDVEM-CMISJSSVSA-N 570.623 4.321 30 40 KIEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1Br 408932774 DXHHVOLLQKFLSQ-HYIDZWCSSA-N 631.932 4.243 30 40 KIEB CCOc1cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccccc1 408946907 IXMIPSBADSXDHM-DJUJMMGOSA-N 618.687 4.185 30 40 KIEB N#Cc1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(/C=N/N4C(=O)[C@@H]5[C@H]6C=C[C@@H](CC6)[C@H]5C4=O)(c4ccccc43)[C@@H]2C1=O 409222508 DLRZMZFCQZXCPS-HBISUDNZSA-N 578.628 4.292 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)N2CCOCC2)c(Br)c1 409280453 BJGNHSPDUBEQMK-UHFFFAOYSA-N 612.706 4.257 30 40 KIEB CCOC(=O)COc1c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Br)cc1[N+](=O)[O-] 409290930 NZPICSXVLRLXGJ-UHFFFAOYSA-N 582.205 4.216 30 40 KIEB Cc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc2n1CC(=O)N1CCOCC1 409305192 MGTWHLPUFYHEFH-UHFFFAOYSA-N 564.484 4.461 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 2735270 CCCZMLVFKGSADP-SIBVEZHUSA-N 522.554 4.163 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccccc1OC 14134148 CXEZGMVASOUZIH-UHFFFAOYSA-N 506.415 4.440 30 40 KIEB COCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 20189711 QLPVQNRLQGRCKX-RUZDIDTESA-N 521.621 4.338 30 40 KIEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(C(=O)OC)cc2)nc1C 53333270 ZAXCWIQYWUVIAY-JOCHJYFZSA-N 576.583 4.135 30 40 KIEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F 101311603 SKQQWZRODFLGQZ-XWFMMPOZSA-N 517.829 4.086 30 40 KIEB COC[C@@H](C)N1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N\c1ccc(Cl)cc1 102961725 LYTDABXKTBYOOJ-MFGGBOIGSA-N 506.968 4.252 30 40 KIEB COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccccc3)o2)C1=O 408873010 LUDCJUKISIHRJU-BUVRLJJBSA-N 513.550 4.029 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1c(C)n(Cc2ccccc2C#N)c2ccccc12 408956297 RDHDAMDEUQXPHS-WPLAXDOMSA-N 636.709 4.390 30 40 KIEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12 409140589 JSPVFTCXQHFNIK-PMZYMBCXSA-N 557.581 4.169 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@H](C)C(=O)OCC)c(OC)c1 409317510 UQXPIDXIHSSUPI-OAHLLOKOSA-N 546.418 4.341 30 40 KIEB C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409342861 HMULNCKWCPMJPU-SANMLTNESA-N 532.714 4.341 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1O[C@@H](C)C(=O)OC 1531347217 UFGDWXBXHVKBOR-XHCMJAMOSA-N 531.363 4.232 30 40 KIEB N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N([C](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c2cncc(F)c2)c1 1560403812 JLDMXILVVYMWKT-QFIPXVFZSA-N 581.962 4.164 30 40 KIEB C=CCOc1ccc(C(=O)NN2C(=O)c3cc(I)ccc3N[C@@H]2c2cc(OC)ccc2O)cc1 2745120 GZMBTDAJOZTATO-QHCPKHFHSA-N 571.371 4.482 30 40 KIEB COc1ccc(Nc2nc(N/N=C/c3ccc(/C=N/Nc4nc(Nc5ccc(OC)cc5)nc(N5CCOCC5)n4)cc3)nc(N3CCOCC3)n2)cc1 8427575 VZMPIOQQNIRAOF-DNJOOXRZSA-N 732.810 4.126 30 40 KIEB CN1/C(=C/C(=O)CN(Cc2ccco2)S(=O)(=O)c2ccc3c(c2)OCCO3)C(C)(C)c2ccccc21 18120354 UGCBZQSSFULQHL-CVKSISIWSA-N 508.596 4.122 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(OC)cc2)nc1C 53336070 XJLWNGLBDUUNRL-NRFANRHFSA-N 536.562 4.191 30 40 KIEB COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 70672545 NKRULBMECTXIEI-AHSZGDJOSA-N 583.682 4.197 30 40 KIEB CCOC(=O)C(C(=O)OCC)C(NC(=O)Nc1cc(C(F)(F)F)ccc1OC)(C(F)(F)F)C(F)(F)F 73389553 PAGRKQQWQGUZBZ-UHFFFAOYSA-N 542.351 4.441 30 40 KIEB Cc1ccc(S(=O)(=O)/N=C(/CN2CCCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@@H]2c2ccccc2)cc1 100770940 WECLQLQFDPKSDP-PBAWISNSSA-N 566.749 4.192 30 40 KIEB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1 101315269 BPGOWXPQSNMYIJ-FAVAYDPOSA-N 568.092 4.217 30 40 KIEB CCN(CC)c1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 101319211 QOWZEHADAJPSNM-NEWRJPHWSA-N 522.092 4.175 30 40 KIEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)c(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1 150385114 BMFNHUCKCXZOHV-BBUXEPKYSA-N 786.824 4.235 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1I 408771409 GNGHFEDSSXRNLK-OQLLNIDSSA-N 565.161 4.041 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(C#N)cc4)c(OC)c3)c(=O)n2[C@H]1c1ccc(F)cc1 408810256 IMMRRCKMXJNFDL-VPHSIRQSSA-N 583.641 4.397 30 40 KIEB COc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc(I)c1OCC#N 408858950 RRCZPQLOLOKDMF-YRNVUSSQSA-N 588.210 4.340 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)OC 409305710 WUBBUOHTNKSOEX-UHFFFAOYSA-N 551.781 4.497 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O[C@@H](C)C(=O)OCC 409311623 GKKCOUSZLKHUEW-INIZCTEOSA-N 529.435 4.390 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn(CC(=O)N2CCOCC2)c2ccccc12 1531332108 GHSGCAOIADLLTJ-RDYICOSNSA-N 550.457 4.368 30 40 KIEB C=CCOc1ccc(C(=O)NN2C(=O)c3cc(I)ccc3N[C@H]2c2cc(OC)ccc2O)cc1 2745121 GZMBTDAJOZTATO-HSZRJFAPSA-N 571.371 4.482 30 40 KIEB C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)/C(O)=N/S(=O)(=O)C1CC1 96174465 OBMNJSNZOWALQB-LMXOSZJKSA-N 766.918 4.142 30 40 KIEB in-vitro CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC(=O)OCc2ccccc2Br)cc1)C(=O)ON1C(=O)CCC1=O 100362574 IWIURCHJKNNSHJ-FQEVSTJZSA-N 591.411 4.208 30 40 KIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cc(Br)c(O)c(OC)c1 102649584 QHZIPCAVVYSWFA-NMSSPVSYSA-N 559.457 4.250 30 40 KIEB O=C1C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1ccco1 102881055 MSVSKWIWDAXULI-YDJIHCHBSA-N 555.521 4.243 30 40 KIEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(Br)c1 102889544 KVYUEGJYIXCFAV-AYWGPLOBSA-N 529.431 4.374 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2cc(Cl)ccc2C)o1 408956383 RIUYFPHNUJWACT-KIDXGDCMSA-N 583.041 4.429 30 40 KIEB COC(=O)C1=C(C)N(c2ccccc2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3cccc(C(F)(F)F)c3)o2)C1=O 409184223 FVQZTJIAUCOVGQ-HYARGMPZSA-N 553.493 4.431 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1ccc(-c3ccc(C(=O)O)cc3)o1)C2=O 604404704 JFSKROLSGOCSQL-IIBLFJOKSA-N 674.062 4.147 30 40 KIEB biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(Br)c(OC)c(OCC)c1 1459599 JIEFQQPPIBLUAL-LIUKBUMOSA-N 536.419 4.033 30 40 KIEB Oc1ccc(Br)cc1/C=N\N=c1/[nH][nH]/c(=N\N=C/c2cc(Br)ccc2O)c2ccccc12 4946391 FAWNYOZYTXLRLT-RSKRUZOQSA-N 556.218 4.302 30 40 KIEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1coc2ccc(C)cc2c1=O 35877229 UNHASRZMNROZFB-LDLFBNOTSA-N 525.623 4.011 30 40 KIEB COc1cc(OC)cc(C(=O)Oc2ccc(/C=N/Nc3ccc(S(=O)(=O)N4CCCC4)cc3[N+](=O)[O-])cc2OC)c1 102985493 OAVUVAGQCADQHI-OGLMXYFKSA-N 584.607 4.070 30 40 KIEB Cc1ccc(S(=O)(=O)N/N=C2/C=C\C(=N\NS(=O)(=O)c3ccc(C)cc3)CCc3ccc(cc3)CC2)cc1 104098674 CRAAZGPKMXRMPB-WOEKCSGUSA-N 550.706 4.407 30 40 KIEB Cc1ccc(S(=O)(=O)OC[C@@H]2[C@@H]3C4C5[C@H]6C=C[C@H]5[C@H]([C@@H]36)[C@H]4[C@H]2COS(=O)(=O)c2ccc(C)cc2)cc1 104292707 CJGTVVIGBLZSFQ-PNWCMFAYSA-N 526.676 4.200 30 40 KIEB O=S(=O)(OC1=C[C@H](S(=O)(=O)c2ccccc2)C=C[C@@H](S(=O)(=O)c2ccccc2)C=C1)c1ccccc1 263612812 YOMKDHVSLJPRKO-AZGAKELHSA-N 542.656 4.087 30 40 KIEB COc1ccc(/C=N/Nc2nc(=Nc3ccc(C)cc3Br)nc(N3CCOCC3)[nH]2)cc1Br 408721823 ZTIWFSYBYPNKDR-DHRITJCHSA-N 577.281 4.162 30 40 KIEB C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 408818107 OYLRPFWKZRXGOZ-CVGPFBNFSA-N 601.906 4.235 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)c(OCC)c3)c(=O)n2[C@H]1c1cccs1 408911254 JPSJZWSGIVNQTL-HCWVEKLQSA-N 571.680 4.298 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc(C)cc2)c(OC)c1 408943620 FWZOIRKMHUEBFI-YTUNMURWSA-N 618.687 4.103 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(OCc5ccccc5C#N)c(OC)c4)c(=O)n32)cc1OCC 408943779 YWOBROWLIHLEIU-ZNBKPIDASA-N 625.703 4.275 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O[C@H](C)C(=O)O 409311324 FWSTYYZOJLRWNO-CYBMUJFWSA-N 517.336 4.144 30 40 KIEB CCCCCCCCCCCC(=O)O[C@]12C[C@H](C)[C@@]34C=C(C)[C@H](O)[C@]3(O)[C@@H](O)C(CO)=C[C@@H](C4=O)[C@@H]1C2(C)C 504623831 FEZDDYPHEHMXLF-JCKVIBGJSA-N 546.745 4.402 30 40 KIEB biogenic CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC#Cc2csc(CN3CCOCC3)c2)ccc1Br 1615057226 FXGCQVPBGGABMO-UHFFFAOYSA-N 589.533 4.376 30 40 KIEB C=CCc1cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc(Br)c1OCC(=O)O 59135559 QANWMNOPNLSATP-CXUHLZMHSA-N 503.280 4.287 30 40 KIEB COc1ccc(NC(=O)C/C(C)=N/Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[N+](=O)[O-])cc1 102924133 ZXHQNPFHQHGPLJ-WGOQTCKBSA-N 527.559 4.229 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 103723137 IRPFIMDFQXDXNJ-UHFFFAOYSA-N 536.441 4.449 30 40 KIEB C=CCOc1c(Br)cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1Br 408564744 FQCYGUDWHGIPSM-DRWCTHJISA-N 537.208 4.298 30 40 KIEB COc1ccc(N=C2NC(=O)/C(=C/c3ccccc3OS(=O)(=O)c3cccc([N+](=O)[O-])c3)S2)cc1 408755407 NMFONJGIANVNGE-BKUYFWCQSA-N 511.537 4.263 30 40 KIEB COc1ccc(S(=O)(=O)N/N=C/c2cc(Br)c(OCc3ccccc3)c(OC)c2)cc1OC 408833199 WNAZZNZMPIZQPB-AFUMVMLFSA-N 535.416 4.366 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 408846355 MZCCDQBJJAJMSW-CMISJSSVSA-N 548.661 4.159 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OCc2cccc(Cl)c2)c1 408958472 VXCYIMNLLPYTNL-NJAOJLFESA-N 609.079 4.440 30 40 KIEB C=CCOc1c(Br)cc(/C=C2\SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1Br 409072701 CZUNEVBGHFROSZ-PGEKAQRJSA-N 505.184 4.374 30 40 KIEB C#CCOc1c(I)cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OCC 409229242 LZQAVOKVTFJSFE-XDHOZWIPSA-N 516.335 4.103 30 40 KIEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Cl)c(OCC(=O)N4CCOCC4)c([N+](=O)[O-])c3)cc12 409308751 ZZNMNJWSTJFEDX-UHFFFAOYSA-N 618.002 4.500 30 40 KIEB COc1cc(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1ccc([N+](=O)[O-])cc1 409401624 BNLAXMFWUUUYAV-LATRNWQMSA-N 526.343 4.086 30 40 KIEB O=C(COc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br)Nc1cccc(F)c1 409404339 KNFUXYWCWCSMIP-MFRYECHYSA-N 546.780 4.400 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1cccc(Oc3ncccn3)c1)C2=O 524731769 KATMDIGZCZATKZ-LWKGGZMYSA-N 561.978 4.420 30 40 KIEB biogenic CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1Cl 9065269 FMRMEIIQTUYQPV-QHCPKHFHSA-N 533.021 4.295 30 40 KIEB COc1ccc(NC(=O)C[C@@H]2S/C(=N/S(=O)(=O)c3ccc(F)cc3)N(C3CCCCC3)C2=O)cc1 36629336 IXBANYWXHNPBSQ-BPMVYWJCSA-N 519.620 4.185 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 253562253 DBLWBCVBSZTWIW-BCQRIIETSA-N 552.381 4.332 30 40 KIEB C=CCOc1c(Br)cc(/C=N/NS(=O)(=O)c2ccc(OC)c(Br)c2)cc1OC 408861439 AKLKUQORKIQXCZ-SRZZPIQSSA-N 534.226 4.106 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cn(Cc2ccccc2)c2ccccc12 408959090 YGNBUEHXLQTZFX-XEVUNNMXSA-N 597.672 4.210 30 40 KIEB C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)c1 409076863 CDWPRTSVNCQHSK-MGSPXPDISA-N 569.477 4.134 30 40 KIEB C=CCn1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)c2ccccc21 409097198 MSUAVTGLFPRJNX-IAOUMNOZSA-N 540.689 4.253 30 40 KIEB N#Cc1ccccc1COc1c(I)cc(I)cc1/C=C1/SC(=O)N(CC(=O)O)C1=O 409127515 NHJWDIVTMRHFIO-OMCISZLKSA-N 646.200 4.467 30 40 KIEB CC(C)/N=C1\S/C(=C/c2cc(I)c(OCC(=O)O)c(I)c2)C(=O)N1C(C)C 409217086 RJESUKBHQBAUFT-NBUUZRHISA-N 614.243 4.448 30 40 KIEB COC(=O)C[C@@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(OC)c(OC)c1 524729711 FXTHDHSWKSIYSL-XYQNDFJNSA-N 560.983 4.456 30 40 KIEB biogenic COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCS)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C 1547139085 JMYURMBGQWDDRX-XYQNDFJNSA-N 590.050 4.041 30 40 KIEB biogenic CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Cl)cc2)c1C 9236218 RSJCEAIJTQYUHD-QFIPXVFZSA-N 510.978 4.327 30 40 KIEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@H]3c3cccnc3)sc2c1 9425017 KOIHYWHPJVXENM-JOCHJYFZSA-N 501.520 4.254 30 40 KIEB COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1NC(=O)COc1ccc(C#N)cc1 12312204 RAKVWKOYHXFQAB-UHFFFAOYSA-N 516.373 4.148 30 40 KIEB COc1ccc([C@@]2(C)NC(=O)N(/N=C/c3cn(-c4ccccc4)nc3-c3ccc(OC)c(OC)c3)C2=O)cc1 14128864 LAEBIIJUCGBOAD-JPVVPILDSA-N 525.565 4.366 30 40 KIEB CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1 15837171 HXMIIGDBNXUJSX-NFQMXDRXSA-N 504.627 4.434 30 40 KIEB COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl 101311093 WKIKTHZBFIZFFM-ZIUIFVFQSA-N 518.966 4.212 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 103724293 GCQRIXFAXDJPQF-UHFFFAOYSA-N 536.441 4.449 30 40 KIEB COc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCCN(C)C)cc1OC 104191935 PMUUEPMQNKNBHD-CZNAVJSXSA-N 510.631 4.420 30 40 KIEB C=CC[N+]1([C@H]2C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1 253617885 YXRDKMPIGHSVRX-JDIAXKKSSA-N 529.786 4.408 30 40 KIEB C#CCOc1c(I)cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OC 408898257 PLUOEZLJNWIIHN-UHFFFAOYSA-N 517.363 4.355 30 40 KIEB COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(Cl)c1OCC(N)=O 409296042 GUBDKRXWLHAPSG-UHFFFAOYSA-N 530.890 4.491 30 40 KIEB CN/C(=N\CCCOC)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(=N/CCCOC)NC)cc3)cc2)cc1 4743366 JUCKESKOFMJYIW-UHFFFAOYSA-N 572.710 4.196 30 40 KIEB COc1c(OC(C)=O)ccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)c1[N+](=O)[O-] 6073989 AMSRHGGMYOZJHC-VULFUBBASA-N 524.513 4.033 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@@H]1c1cccc(OC)c1 8416020 GNOKPVCVYHHQNX-BYXVTNLJSA-N 519.594 4.418 30 40 KIEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Cl)c2)cc1F 9108696 ZMUZNVBDQUPUMH-QHCPKHFHSA-N 502.970 4.177 30 40 KIEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OC(C)C 34854310 AGKOZJWDZZNKRL-FQQGMQMYSA-N 501.645 4.383 30 40 KIEB COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(Br)c2)c1C 53291004 MFEMUKOXXBITFF-OAQYLSRUSA-N 541.402 4.046 30 40 KIEB COc1ccc(-c2cc(C(=O)OCC(=O)Nc3cccc(S(=O)(=O)/N=C4\CCCN4)c3)c3ccccc3n2)cc1 97979369 VVUZWYDEIXISNM-UHFFFAOYSA-N 558.616 4.177 30 40 KIEB Cc1cc(C)cc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1 101309479 JKYQBOICYNIBNA-KHALBCJQSA-N 543.711 4.041 30 40 KIEB C#CCOc1c(Br)cc([C@@H]([C@@H]2C(=O)CC(C)(C)C[C@@H]2O)[C@H]2C(=O)CC(C)(C)C[C@H]2O)cc1OC 408811880 MELMOEUSPQJYRJ-IQTZXVTBSA-N 535.475 4.286 30 40 KIEB COc1cc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3C)N(C)C2=O)cc(I)c1OCC(=O)O 408932949 FYDMWAAHQXHXCA-OUBCNTNJSA-N 582.372 4.004 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)n(CC#N)c4ccccc34)c(=O)n2[C@H]1c1ccccc1OC(C)C 408937004 JCDUCSUWXHKIJI-ASZNLBCTSA-N 554.672 4.372 30 40 KIEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 9043451 PBBLVIOPFIEUNE-UUALVTFQSA-N 522.642 4.405 30 40 KIEB C=CCn1c(COc2cccc(C)c2)nnc1SCC1=C(C(=O)OCC)[C@@H](c2ccc(C)o2)NC(=O)N1 12741571 BMRKBWPYFUYOQG-HSZRJFAPSA-N 523.615 4.216 30 40 KIEB COC1=CC=C2Nc3cc(Cl)ccc3C(N=C3C=C(CN4CCCC4)C(=O)C(CN4CCCC4)=C3)=C2N1 15951916 YFYLPWJKCSESGB-UHFFFAOYSA-N 518.061 4.477 30 40 KIEB biogenic,world C=CC[N+]1([C@H]2C[C@@H]3[C@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1 27549012 YXRDKMPIGHSVRX-RSJUVZJGSA-N 529.786 4.408 30 40 KIEB COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N/c3ccccc3)S2)cc1 97759503 SOUFJIBGWQLMNJ-GDHFJQHYSA-N 517.563 4.362 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C 98047146 IZQCSKGOCPVLRC-FQEVSTJZSA-N 524.551 4.047 30 40 KIEB COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc4c(c3)OCO4)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1 100255683 GNCPIHFZCHBWRF-RUZDIDTESA-N 533.533 4.228 30 40 KIEB CCCCCCCCCCCC(=O)O[C@]12C[C@@H](C)[C@@]34C=C(C)[C@H](O)[C@@]3(O)[C@H](O)C(CO)=C[C@@H](C4=O)[C@@H]1C2(C)C 299817480 FEZDDYPHEHMXLF-ZXAUWRGOSA-N 546.745 4.402 30 40 KIEB biogenic,in-vitro COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)c(Br)cc1OCC#N 408758266 HWPLJPQJDLOBHN-RIYZIHGNSA-N 549.175 4.097 30 40 KIEB COc1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc(I)c1OC 408929172 IACAAMBPKFJOOK-QJYUKRAPSA-N 565.433 4.379 30 40 KIEB CCOc1cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccccc1C#N 408957495 TVYLBBDWSFCPRX-ABNPQKIUSA-N 643.697 4.056 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2cccc([N+](=O)[O-])c2)c(I)c1 408957915 UNVMCQMHAHMVEI-RBUGYMAESA-N 745.527 4.299 30 40 KIEB C#CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1cc(Br)ccc1OC)C(C(=O)OCC)=C(CCC)N=2 409031674 HYLKJKUKGZUBOU-MKWGYRPRSA-N 595.515 4.362 30 40 KIEB C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OCC)c1O[C@@H](C)C(=O)O 409285741 WYNREOJCHCXZAT-AWEZNQCLSA-N 514.376 4.329 30 40 KIEB Cc1nc(Nc2nc(C(=O)NCC3(c4ccccc4)CCOCC3)cs2)cc(C2CCN(CC#N)CC2)n1 585294355 QGBBBCNPYSZHRC-UHFFFAOYSA-N 531.686 4.166 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 2792820 WHEWDLNEIVFMHR-BCHFMIIMSA-N 522.554 4.163 30 40 KIEB Cc1ccccc1OCCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)cc1 9271577 PFLMQRIRGXVZGF-ONQGDUAMSA-N 500.595 4.436 30 40 KIEB C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1I 408936857 QATRGTSZXHZBEF-XKKBFUJGSA-N 723.383 4.195 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2cccc(Cl)c2)o1 408945394 HLZLZSLGANDKRN-IRFUYVAMSA-N 569.014 4.121 30 40 KIEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1I 409212661 RKLRAOCFWBLFHS-SOPDTMHMSA-N 516.401 4.322 30 40 KIEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1 2174217 WCACZKMHNTUVEJ-YMWOEAMWSA-N 538.600 4.087 30 40 KIEB CC(C)CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)c1 20291911 MNNMRBZZUVYPHX-AREMUKBSSA-N 508.615 4.413 30 40 KIEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C(F)(F)F)ccc2Cl)cc1OC 101311100 AIMUWVSSQOUQAN-NSNCSVBSSA-N 548.992 4.220 30 40 KIEB COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc(I)c1OCC(=O)O 408532822 WDJXOBWOJLTDSQ-NVNXTCNLSA-N 544.754 4.308 30 40 KIEB C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1OCC 408756589 WMLRURSRGDTWCS-MHWRWJLKSA-N 517.763 4.488 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(N(C)C)c(Br)c4)c(=O)n32)cc1 408849848 ZVDNXYOJZXXLKP-QKSFETHESA-N 582.520 4.192 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(OC)c(OCc2ccc(C(=O)O)cc2)cc1Br 408947842 JWAISTMADPACHI-HPESDRNWSA-N 727.565 4.255 30 40 KIEB CCOC(=O)COc1ccc(/C=C2\SC(NC(=O)c3ccc(C)cc3)=C(C(=O)OCC)C2=O)cc1Cl 409006727 KZQFOGYJBNXEPY-MOSHPQCFSA-N 529.998 4.452 30 40 KIEB CC(C)Oc1c(I)cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc1I 409184279 WPMXYMZFONSNNE-TXYWZBRDSA-N 590.199 4.214 30 40 KIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC#N)c(I)c1 409273979 AZZCSOPREIETGM-UHFFFAOYSA-N 649.024 4.461 30 40 KIEB CCOC(=O)C1=C(C)N=C(Sc2nc(C)cc(CNC)c2C#N)N[C@@H]1c1cccc(Br)c1 409331340 BFPRXFAXNOCUNT-HXUWFJFHSA-N 514.449 4.373 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(=O)N2CCOCC2)c(OC)c1 1531162054 REAVVQQXOWKOTE-CCVNUDIWSA-N 622.314 4.002 30 40 KIEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1 1531169795 JRUNCASXUYBBCV-QDTIIGTASA-N 606.861 4.138 30 40 KIEB Cc1ccc(Nc2nc(N/N=C/c3cc(Cl)ccc3O)nc(N3CCOCC3)n2)c(Br)c1 6195187 ACAMGPZTPOXVOD-WYMPLXKRSA-N 518.803 4.328 30 40 KIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OCC)cc2)cc1 8837807 WDLGVVALHOKDES-AREMUKBSSA-N 508.615 4.175 30 40 KIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C(=O)OC)cc1 20330826 NLEGUPOJNQJZRX-AVRWGWEMSA-N 506.599 4.107 30 40 KIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Br)cc2)c(C)c1 98047024 QAQXFUZNLZFYFZ-XMMPIXPASA-N 541.442 4.233 30 40 KIEB COC(=O)C1=C(N)N(c2ccc(F)cc2F)C2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccnc1 100152215 XLDINHGEGSGGSJ-DCEDVJGZSA-N 575.568 4.115 30 40 KIEB Cc1ccccc1NC(=O)C[C@H]1S/C(=N/S(=O)(=O)c2ccc(F)cc2)N(C2CCCCC2)C1=O 101042593 QDQQFLJPYFCVFI-RTGZZVAKSA-N 503.621 4.484 30 40 KIEB COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C\c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1 102984049 CLFQOEPQTIIFIJ-CFRMEGHHSA-N 584.596 4.038 30 40 KIEB COc1ccc([C@H]2N=C(N)N=C(SCC(=O)Nc3ccc(Cc4ccc(NC(=O)CSC5=NC(N)=N[C@H](c6ccc(OC)cc6OC)N5)cc4C#N)c(C#N)c3)N2)c(OC)c1 150426263 NUWUQMCSXQCGEV-BCRBLDSWSA-N 860.983 4.344 30 40 KIEB CCOC(=O)c1ccc(COc2ccc(/C=N\N[C@@H](O)COc3ccc([C@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)cc2OCC)cc1 408947401 JEADMTNQOVNZKR-ADWGPZAHSA-N 690.750 4.362 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1 408956356 RHGGKEJHIBGMHE-CFXZTRMJSA-N 684.102 4.356 30 40 KIEB CCOc1cc(/C=C2/C(=O)N(C)C(=S)N2C)cc(I)c1OCc1ccccc1C#N 409041598 WIXYAFWNUCSBOA-ZDLGFXPLSA-N 533.391 4.170 30 40 KIEB CCOC(=O)COc1c(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 409324268 RUJIXBUULXATLF-AWEZNQCLSA-N 531.363 4.405 30 40 KIEB C=CCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(C)c([N+](=O)[O-])c1)C(C(=O)OCC)=C(C)N=2 409344060 JDODJFMLWZDJIE-MGSPXPDISA-N 598.475 4.342 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(OC)c1OCC(N)=O 1531268625 OMMJDZKOPIWVID-SQXLOGQISA-N 521.799 4.081 30 40 KIEB COc1cc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)cc(Br)c1O 24147881 ADFRGINWMXKDPC-FQEVSTJZSA-N 515.360 4.049 30 40 KIEB CCOC(=O)COc1ccc(/C=C2\SC(NC(=O)c3ccccc3Cl)=C(C(=O)OCC)C2=O)cc1 409060300 ZHTWPTDFPOQFRU-UYRXBGFRSA-N 515.971 4.143 30 40 KIEB COC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409305679 OHTXTHLFXCVRER-INIZCTEOSA-N 508.531 4.184 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC)c(OCC)c1 409311817 ILONYGHSAOJJHX-UHFFFAOYSA-N 516.392 4.334 30 40 KIEB Cc1ccccc1NC(=O)COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br 409357534 ISWCCRCYXQCWBB-UHFFFAOYSA-N 507.344 4.073 30 40 KIEB COC(=O)COc1c(Cl)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531215943 CXLQRJNNDDGQPD-MRUKODCESA-N 551.781 4.452 30 40 KIEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2[C@@H]1c1ccccc1 1799519 LPZGUTKATGRYLO-QKSFETHESA-N 527.558 4.133 30 40 KIEB Cc1ccc(S(=O)(=O)/N=C2\SN(c3ccc([N+](=O)[O-])cc3)[S@](=O)N2Cc2ccccc2)cc1 4265287 ASROJMHNRPVPNA-FONQGGPLSA-N 502.599 4.197 30 40 KIEB Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc(Br)c1 8837161 ZDVYAKYHNRGCRN-OAQYLSRUSA-N 511.420 4.244 30 40 KIEB COc1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2-c2ccccc2)cc1 102973723 GYWUYEFZCTXEDG-DSQDTXNJSA-N 564.579 4.218 30 40 KIEB O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 103549963 VUSMFJZPRSWYPA-HBMTYJCASA-N 566.997 4.489 30 40 KIEB C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)OCC)=C(C)N=3)cc1OC 105516294 IFHVNKCWYKVMPM-NLZIUFDSSA-N 599.503 4.143 30 40 KIEB CC(=O)c1ccc(N2CCN(C(=O)c3sc4nc(N)c(C#N)c(-c5ccc(C)cc5)c4c3N)CC2)cc1 215758224 YACSPBONISBTQO-UHFFFAOYSA-N 510.623 4.473 30 40 KIEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC 408928278 ZBJAZPLAXUIKCT-BIWBSIMWSA-N 611.116 4.270 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1Br 409048509 OXYKZMMZSXOPOS-ZUCAMLDZSA-N 671.566 4.076 30 40 KIEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(OC)c(O)cc2Br)C1=O 409054770 NSSRPQFIZXJADC-YVLHZVERSA-N 504.358 4.025 30 40 KIEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)OC(C)C 409284226 UPNPZIRHPQNFNG-UHFFFAOYSA-N 561.389 4.241 30 40 KIEB C[C@@H](Oc1cc(N(C)C)ccc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O)C(=O)O 409288737 BSUYFTYVPDAEFZ-CQSZACIVSA-N 515.408 4.257 30 40 KIEB CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)ccc1OCC(=O)N1CCOCC1 409300188 UZZSYEFKULSRHO-UHFFFAOYSA-N 582.613 4.337 30 40 KIEB Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCCCN4)c3)cc12 97979362 FRYKLFNMSFUNMO-UHFFFAOYSA-N 565.677 4.442 30 40 KIEB C/C(=N\Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-])c1ccc2c(c1)NC(=O)CO2 97997521 MWYIFEJGLQOQGF-DHRITJCHSA-N 515.935 4.216 30 40 KIEB COc1cc(/C=C2/SC(=Nc3ccccc3Br)NC2=O)cc(I)c1OCC(=O)O 408749555 QOCCRGDBPHFDGK-OVCLIPMQSA-N 589.205 4.417 30 40 KIEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OCc1cccc(C(=O)O)c1 408912678 RNYBXQMHAURDFL-VROXFSQNSA-N 501.293 4.484 30 40 KIEB COC(=O)COc1c(Br)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1Br 408931452 LTKFUFVYBPXZHF-FSJBWODESA-N 512.198 4.351 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1c(OC(C)C)ccc2ccccc12 408941215 CNDFDZWGMKHTPL-DKDPXWANSA-N 576.650 4.148 30 40 KIEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(I)c1OCC(=O)OC 409071587 KKOMFWVJTGIWEK-KTZMUZOWSA-N 523.249 4.102 30 40 KIEB C=CCN1C(=O)/C(=C/c2cc(I)c(OCC(=O)N3CCCC3)c(OCC)c2)SC1=S 409245750 YOPBKWYBAIKSSG-ATVHPVEESA-N 558.463 4.078 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCCO)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547138752 GCPMDRURSMXJOL-OKRNOHDPSA-N 590.094 4.487 30 40 KIEB biogenic COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc(OC)c1OC 703078 DQUSFOGWQPWDBP-MYYSRTQBSA-N 505.523 4.407 30 40 KIEB CCOc1ccc(Cl)cc1/C=c1/s/c(=C(/C#N)C(=O)Nc2cccc(C)c2)n(-c2ccccc2)c1=O 2419550 XQBQAISPVLGLNY-VVZDOHCZSA-N 516.022 4.401 30 40 KIEB CCN1C(=O)/C(=C\c2cc(I)c(OCC(=O)O)c(OC)c2)S/C1=N/c1ccccc1 8452004 LDVUZKHVPQTQRH-NDWSVSLVSA-N 538.363 4.387 30 40 KIEB COC[C@@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C(F)(F)F)c2)CC1 9380767 UWRNXODSMDSXTO-YLJYHZDGSA-N 513.520 4.160 30 40 KIEB O=C1[C@@H]2[C@@H](C(=O)N1c1cccc(/C=C/C#Cc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c3)c1)[C@H]1C=C[C@H]2C1 102107921 QVGAILSNJAAGKK-MOSBXJCWSA-N 526.592 4.375 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 102692347 HKANSLJMWMLMFJ-UUALVTFQSA-N 514.578 4.241 30 40 KIEB C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(C(C)C)cc1)C(C(=O)OCC)=C(C)N=2 107583665 DZACQXJZWAKEIO-KDSDTBODSA-N 502.636 4.487 30 40 KIEB CCCCCCCC/C=C/CCCCCCCC(=O)OCCOC[C@H](OCCO)[C@@H]1OC[C@H](OCCO)[C@H]1OCCO 256287374 HDTIFOGXOGLRCB-HXDJJKNVSA-N 604.822 4.115 30 40 KIEB in-man C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1Br 408727679 GAZTYTYMGPICLV-WLGHQHAYSA-N 569.477 4.134 30 40 KIEB CC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4)cc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 408729392 DZLQKIXYXCMJGL-NNAGEYCMSA-N 523.658 4.469 30 40 KIEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cc(I)cc1OC 408834604 LKMPTRXEAIMOIH-GJFKPFFXSA-N 660.530 4.375 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCC#N)c(I)c3)c(=O)n2[C@H]1c1ccc(C)cc1 408835504 XIPXEPCIBBUPFN-IMEWXKHHSA-N 725.346 4.218 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCc2ccccc2C#N)c(OC)c1 408940862 CMEZRVGWYOTMLJ-JKFHCYMESA-N 664.115 4.320 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(OC)c(OCc2cccc([N+](=O)[O-])c2)cc1Br 408946869 IVLGZNBNYRMHRV-MSVSOFJVSA-N 728.553 4.465 30 40 KIEB C#CCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc1I 409206881 QUROSXDXIJPXSL-STZFKDTASA-N 729.334 4.419 30 40 KIEB COC(=O)C[C@@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1cc(OC)c2c(c1)OCO2 524729643 BPRJCILPIRGZTM-YRQPMEPRSA-N 574.966 4.176 30 40 KIEB biogenic Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)nc(C)n1 8442292 RACBCKPJYOVRKR-UHFFFAOYSA-N 524.365 4.301 30 40 KIEB C=CCn1c(=O)/c(=C2/Sc3ccc(OC)cc3N2C)s/c1=C1\C(=O)N(c2ccccc2)N=C1Nc1ccccc1 100500429 HXSARSBDAXIQMV-CHGLVIDESA-N 567.696 4.035 30 40 KIEB CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(I)c1OCC(=O)O 103848450 SRGARQITCUXDAH-CXUHLZMHSA-N 542.326 4.184 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1 110379325 XQNRRIULKHCPTL-LJQANCHMSA-N 580.892 4.083 30 40 KIEB C#CCOc1c(I)cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OCC 408932294 BXENJLGGPFIVRO-WQRHYEAKSA-N 536.753 4.448 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)cc(OC)c1OCc1ccc(C#N)cc1 408940592 CDDWHRJXHMRHII-RIIXYJQGSA-N 708.566 4.429 30 40 KIEB C=CCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC(=O)OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2 409032908 JUPSQZNZJLZVGU-STEKTNRRSA-N 671.566 4.076 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)OC(C)C 409297059 VTYPRHDSVFRSCK-UHFFFAOYSA-N 551.781 4.496 30 40 KIEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Br)c(OCC(N)=O)c([N+](=O)[O-])c3)cc12 409300205 VDXZVDJOZXSSLB-UHFFFAOYSA-N 592.362 4.235 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)[C@@H]1c1ccc(OC)c(OC)c1 524729865 MGJQVIYVFYUAIY-KYHOFVALSA-N 584.021 4.385 30 40 KIEB biogenic CCOc1cc(/C=N/NCc2ccccc2Cl)cc(I)c1OCC(=O)OC 8811973 WYKBQRORTCHYTF-LSHDLFTRSA-N 502.736 4.019 30 40 KIEB CCOc1ccccc1/N=C1/S[C@@H](CC(=O)Nc2ccc(OC)c(OC)c2)C(=O)N1C[C@H]1CCCO1 15913058 DDVJSNJPHNTAAP-VBOMYQPLSA-N 513.616 4.242 30 40 KIEB CCOc1ccc(Br)cc1/C=c1/s/c(=C(/C#N)C(=O)N[C@H](C)c2ccccc2)n(-c2ccccc2)c1=O 97968959 VQHXPXXTZCBYSY-MTBUZQLYSA-N 574.500 4.441 30 40 KIEB CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1 101319234 JWAFMNSQDRSCAC-YAVRCDHUSA-N 506.093 4.339 30 40 KIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cc(OC)ccc2OC)cc1Cl 102482574 LTEPJWCHJJCAIZ-SBXHHDGASA-N 525.989 4.464 30 40 KIEB C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)c1 103827201 LVCFLQFHELEKOZ-CMISJSSVSA-N 548.661 4.161 30 40 KIEB C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 223373629 HGHTVZJSURXNEZ-MHZLTWQESA-N 540.085 4.174 30 40 KIEB CC(=O)O[C@H]1C[C@H](O)[C@@]2(C)[C@@H](C[C@@H](OC(C)=O)[C@@]3(C)[C@H]2CC[C@]2(C)[C@@H](c4ccoc4)C(=O)[C@@H]4O[C@]423)C1(C)C 253529749 PVCLMZBWMWIHKX-SELYBYAKSA-N 528.642 4.187 30 40 KIEB biogenic,in-vitro C#CCOc1c(I)cc(I)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OCC)cc1)C(C(=O)OCC)=C(C)N=2 408833760 UVOQYBQEBCFSFB-IGSWSUAKSA-N 754.384 4.418 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2cccc(Br)c2)o1 408939812 BQRYICVZEVXYCR-BTPASDPISA-N 613.465 4.230 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 409179683 SIKTWLVHCTWMOW-MFPWBIPMSA-N 540.370 4.476 30 40 KIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(I)o1 409278709 DVIDSWQXXBPYSG-UHFFFAOYSA-N 536.949 4.310 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(OC)c(OC)c1OC 2190936 WDBIHFFBYRKMGV-HJPURHCSSA-N 513.612 4.325 30 40 KIEB CCOC(=O)COc1c(I)cc(/C=C2/S/C(=N/c3ccc(OC)cc3)NC2=O)cc1OC 8445245 LEXYXVNJKMFFMP-WOJGMQOQSA-N 568.389 4.142 30 40 KIEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccc(C(C)(C)C)cc3)oc12 9271595 SFSQFRUTIQTCDJ-IUKMQXEJSA-N 518.610 4.493 30 40 KIEB CCOc1cc(/C=N/NCc2ccc(Cl)cc2)cc(I)c1OCC(=O)OC 10119130 UCBXIWRWJSWLSG-FOKLQQMPSA-N 502.736 4.019 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(OC)cc2)nc1C 102871909 BJYTVSJEUFYFSQ-MRJHHRETSA-N 536.562 4.034 30 40 KIEB CCN(CC)S(=O)(=O)c1ccc(-c2ccc(/C=c3\s/c(=C(/C#N)C(=O)C(C)(C)C)n(Cc4ccc5c(c4)OCO5)c3=O)o2)cc1 150472351 WFLAIFBMGRBQOD-DDRYUYGBSA-N 647.775 4.096 30 40 KIEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cn(CC(=O)NC[C@@H]3CCCO3)c3ccccc23)C1=O 409139319 MXQBNYWVNBYKIS-UCHNXLLDSA-N 531.634 4.480 30 40 KIEB COc1ccc(N=C2S/C(=C\c3ccc(OCC(=O)N4CCOCC4)cc3)C(=O)N2Cc2ccco2)cc1 409247249 CRRDCHYPSJOKMI-KSVGNYRWSA-N 533.606 4.330 30 40 KIEB CCOC(=O)COc1c(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 409324271 RUJIXBUULXATLF-CQSZACIVSA-N 531.363 4.405 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCC(=O)Nc2nccs2)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C 1547208946 OLTPWANKEJJXJN-ALJUEJSZSA-N 670.096 4.206 30 40 KIEB biogenic COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1OC 2072839 RZGPBPHKQYGSMX-XHCCPWGMSA-N 507.583 4.264 30 40 KIEB COc1ccc(CCNC(=O)c2c(N)n(/N=C/c3cccc(OC)c3OC)c3nc4ccccc4nc23)cc1 2256610 SHXJRIAZGRTZQJ-VTNSRFBWSA-N 524.581 4.047 30 40 KIEB Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Br)cc1 9160893 CFVLXVZKAJSDCR-JOCHJYFZSA-N 520.387 4.270 30 40 KIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2O)[C@@H]1c1ccc(OC)cc1 20309266 WLSLVTPJRPIMHX-QFIPXVFZSA-N 517.420 4.474 30 40 KIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@]23C(=O)N(CCCC)c2ccccc23)cc1C 24192917 NAADBXMXVIRNMA-WJOKGBTCSA-N 531.653 4.391 30 40 KIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(Br)cc1 53319242 SVXUQQAXKUGXAN-NRFANRHFSA-N 532.435 4.101 30 40 KIEB O[C@H](CNC[C@@H](O)CON=C1c2ccccc2-c2ccccc21)CON=C1c2ccccc2-c2ccccc21 95117284 JAYCRTAOOFFQJR-FGZHOGPDSA-N 519.601 4.197 30 40 KIEB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 101317454 JZYAXRZEQGCQAT-AVNHHJFPSA-N 550.102 4.077 30 40 KIEB CC(C)CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1 102076700 VFWOTUFMBOBTMV-JEPDFCTISA-N 534.653 4.189 30 40 KIEB O=[N+]([O-])c1ccc(N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c(S(=O)(=O)Nc2ccccc2Cl)c1 102982692 XEKKGAPQVJRZOC-LSHDLFTRSA-N 519.879 4.132 30 40 KIEB CC(=O)Nc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(c3ccccc3F)CC2)cc1 108253269 QWQPVPZGQUPMEA-SANMLTNESA-N 544.612 4.092 30 40 KIEB CN(C)/N=C(/c1nc2ccc(Cl)cc2nc1O)[C@@H](O)c1ccc([C@@H](O)/C(=N/N(C)C)c2nc3ccc(Cl)cc3nc2O)cc1 150437520 ODDGDVRRPZHEGY-XISFYKRWSA-N 635.512 4.290 30 40 KIEB COCCN1C(=O)/C(=C/c2ccc(OCC(=O)OC)c(I)c2)S/C1=N\c1ccc(OC)cc1 408930732 BHMJBCWMIGFESW-VDJWSQCXSA-N 582.416 4.102 30 40 KIEB COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O 409298014 VGVOMVAUYTTZQK-LBPRGKRZSA-N 547.362 4.107 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(N)=O)cc1Br 409327459 UFUPDLXQIGOEEH-LBPRGKRZSA-N 566.250 4.190 30 40 KIEB COc1cc(/C=N\N2C(=O)CSC2=S)ccc1OCC(=O)Nc1ccc(Br)c(Cl)c1 409341367 AEJZUDRWWLDDQC-UYOCIXKTSA-N 528.837 4.323 30 40 KIEB C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc24)C(C(=O)N(CC)CC)=C(C)N=3)c2ccccc21 409390894 WEXQLTAYRVRSFE-PBAWISNSSA-N 592.721 4.168 30 40 KIEB COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2ccc3c(c2)OCCO3)C4=O)cc2c1OCCO2 1547138109 RVUFHZXAZCWABZ-QPHXDFOYSA-N 514.486 4.295 30 40 KIEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(O)c(OC)c1 102705278 XGFXBDBWJMUQOX-CZNAVJSXSA-N 503.551 4.356 30 40 KIEB O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccc(Cl)c(Cl)c2)/C1=C(\O)c1ccc2c(c1)OCCO2 102896142 GKBQRDBRXSLDDP-MOBKVPTQSA-N 514.365 4.473 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1c(F)cc(F)cc1Br 103723709 BWLDTMSXGSRERT-UHFFFAOYSA-N 582.427 4.183 30 40 KIEB C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cccc(Cl)c1 109045736 OIHJOMYJAHQYBX-PKNBQFBNSA-N 528.034 4.195 30 40 KIEB C#CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC 408836922 WZWJTHUGMLOKSU-ZMIGGIFCSA-N 642.515 4.122 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Cl)cc(Cl)c1OC(C)C 408944052 GEDAJWSOSICGNQ-OMYHWCJESA-N 595.480 4.301 30 40 KIEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(OC)c(OCC(=O)O)cc2Br)C1=O 409053232 NFFUKITVWPCCHQ-GRSHGNNSSA-N 576.421 4.091 30 40 KIEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3c(OCC#N)ccc4ccccc34)c(=O)n2[C@@H]1c1ccccc1OC 409095357 CCTFZXFGKDUHAS-ACJNQYEBSA-N 566.683 4.168 30 40 KIEB CCN1C(=O)/C(=C\c2cc(I)c(OC)c(OC)c2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409158672 RYRXPIAKTLNBCI-SRVANGTOSA-N 607.470 4.405 30 40 KIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(=O)O)c(I)c1 409275667 LCTQAEDNJDPZSN-UHFFFAOYSA-N 668.023 4.022 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(N)=O)c(OCC)c1 409309783 MKHCNKIWYCXBHO-UHFFFAOYSA-N 566.250 4.019 30 40 KIEB C=CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc1I 409383396 XKGIRUYHJDJUBB-SFQUDFHCSA-N 518.376 4.250 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCc1ccccc1 409405909 PIUIBNAWOSNNFT-YHDSQAASSA-N 542.373 4.410 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)O)c(Br)c1 1531231694 RHAMSPWLKIOMMX-AUEPDCJTSA-N 523.181 4.220 30 40 KIEB COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OCc1ccccc1 8383802 MUTBMEYNKIBSEN-HKBQPEDESA-N 600.668 4.346 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C 9008340 JEHXPNARCGCKAQ-GOSISDBHSA-N 511.487 4.458 30 40 KIEB O=C(O)c1ccc(N2C(=O)C[C@H](S/C(=N/c3ccc(F)cc3)NCc3ccc4c(c3)OCO4)C2=O)cc1 17824203 ZRCYCSUOIULTQF-QFIPXVFZSA-N 521.526 4.095 30 40 KIEB CCCOc1cccc([C@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)c1 20310684 KVTQZXKWOXZYCA-DEOSSOPVSA-N 515.006 4.135 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)cc1OCC 20391886 REXBWTKKAGPXPF-HFJWLAOPSA-N 506.599 4.113 30 40 KIEB C=CCc1ccccc1OC[C@H](S)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1 33533235 JQIOWLHREMHWSK-XMMPIXPASA-N 515.679 4.159 30 40 KIEB CCOc1cc(Br)c(N2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCC 101311138 OEWNNBYSZARVCT-SJMAMNNKSA-N 553.500 4.091 30 40 KIEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@@H]3c3cccc([N+](=O)[O-])c3)cc2)c1 102691407 NCRQZHGXWNVURL-CJJGVWJISA-N 515.566 4.466 30 40 KIEB Cc1nn(CCC#N)c2c1[P@@](=Nc1cccc([N+](=O)[O-])c1)(N1CCOCC1)N(C)C(c1ccccc1F)=N2 103446935 WNHONVZYOIZHQB-LHEWISCISA-N 536.508 4.497 30 40 KIEB COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(Cl)c1OCc1ccccc1C#N 103846253 LFSHAMWQATUUOJ-UFWORHAWSA-N 531.908 4.194 30 40 KIEB CC(=O)O[C@@H]1C(=O)C2=C(C(=O)C[C@@H]3C(C)(C)C(=O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CC(=O)C[C@H](C)C(=O)O)[C@@]12C 257391055 BWCNWXLKMWWVBT-WFGOAGKKSA-N 570.679 4.090 30 40 KIEB endogenous,in-man C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)ccc3C)C2=O)cc1OC 408801393 AMPDMNZRASFPJJ-MHWRWJLKSA-N 532.334 4.148 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC 408980114 VCASRMGEQUDLHC-JLKMOJGBSA-N 597.693 4.465 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)OC)c(Cl)c1 409288679 BKLXENIKGLTDPC-UHFFFAOYSA-N 513.175 4.462 30 40 KIEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)c1O[C@@H](C)C(=O)O 409293287 HNYNPJRINLMNCK-NSHDSACASA-N 508.756 4.254 30 40 KIEB CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OCC 409294034 NATQVEYNDCKIGS-OAHLLOKOSA-N 516.392 4.333 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O[C@@H](C)C(=O)OC)c([N+](=O)[O-])c1 409300020 WPLVBFPLQXAFJM-NSHDSACASA-N 582.205 4.215 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O 409300586 ZZWKFNCPKMAGJV-SNVBAGLBSA-N 568.178 4.126 30 40 KIEB COc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(I)c1OCC(=O)O 9197279 UTMGSNQOSJYSRA-QPSGOUHRSA-N 509.127 4.194 30 40 KIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@]23C(=O)N(CCCC)c2ccccc23)cc1C 9557650 RRYSDPMHYSXSMX-LJAQVGFWSA-N 504.583 4.085 30 40 KIEB CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccccc3C#N)c(OC)c2)N(C)C1=S 100301283 HMFNPPSQBUUHRC-ZDLGFXPLSA-N 533.391 4.170 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2Cl)cc1C 102859880 IVXUETYINGISCC-ZHHPLPSFSA-N 519.425 4.454 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 250278025 FLALYXWVVBRYGS-QBOTWKPKSA-N 599.381 4.174 30 40 KIEB CN(C)c1nc(N/N=C/c2cc(Br)cc(I)c2O)nc(Nc2ccc(F)cc2)n1 408720852 FXBFWCAXLUWPJF-LSFURLLWSA-N 572.180 4.339 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1OC 408823160 DXTZPHQLIRHBJB-OGRZUZBBSA-N 532.662 4.243 30 40 KIEB COC(=O)COc1cc(Br)c(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc1OC 408928381 APLHVOUTNYNOIE-RJRBAZHUSA-N 576.469 4.080 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(OCc2ccccc2C#N)c(OC)c1 408939246 BBKWLPDXBVZYDL-FLVCQPMSSA-N 755.566 4.271 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(OC)c3OCC#N)c(=O)n2[C@H]1c1ccccc1OC(C)C 408946419 YEIAOVKSHDFQKK-PNZYDNNZSA-N 626.529 4.259 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCc2ccc3c(c2)OCO3)c(OC)c1 408956018 RCGWLOGMVBETNL-MXBTXPJNSA-N 683.114 4.177 30 40 KIEB CCOC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409286667 ZGMUKKZUKCWTNQ-GFCCVEGCSA-N 551.781 4.496 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(I)cc1C 409358994 LZQPNFUMGCXTTL-UHFFFAOYSA-N 561.449 4.346 30 40 KIEB COc1cccc(NC(=O)C[C@H]2S/C(=N\S(=O)(=O)c3ccc(C)cc3)N(c3ccccc3)C2=O)c1 12042562 YVTSQPYWBHZMJJ-MCMRFMRISA-N 509.609 4.226 30 40 KIEB CCOc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2cc(OC)ccc2OC)C(=O)N1C[C@H]1CCCO1 103001368 JKSHDVCCBXCSMZ-VFYDMCDDSA-N 513.616 4.242 30 40 KIEB CC1(C)C[C@@H]2C[C@](C)(CN2S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3sccc3C#N)c2)C1 103102608 JRSDGWVTTINWSM-KOSHJBKYSA-N 501.630 4.005 30 40 KIEB C[C@]12C[C@H](OC(=O)C(F)(F)F)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21OCO[C@]12COCO2 118918426 AUFIFAZQWMGPNW-CYXPNJIJSA-N 500.510 4.046 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(OCc2ccccc2C#N)c(OC)c1 408939253 BBKWLPDXBVZYDL-JKFHCYMESA-N 755.566 4.271 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cccc(OCc5ccc(C#N)cc5)c4)c(=O)n32)cc1OCC 408941024 JIVUPZNXDKFVOM-BCQKFBGJSA-N 595.677 4.266 30 40 KIEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3c(OCC#N)ccc4ccccc34)c(=O)n2[C@H]1c1cc(OC)ccc1OC 409106116 MJWVGBFNAACAPS-XGLKJEJJSA-N 596.709 4.176 30 40 KIEB COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(=O)N1CCOCC1 409296590 IOEZORQQUXSUPG-UHFFFAOYSA-N 636.341 4.347 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OCC(=O)OC)c([N+](=O)[O-])c1 409301756 GDEMZZLLHABPDP-UHFFFAOYSA-N 561.389 4.243 30 40 KIEB CCNC(=S)N/N=C/c1cc(I)c(OCc2ccccc2F)c(OCC)c1 409374117 YQYBSTZAELIAIM-FOKLQQMPSA-N 501.365 4.226 30 40 KIEB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1OCC(=O)Nc1ccccc1C 409399378 HNUNBBFLOSNDII-UCQKPKSFSA-N 559.575 4.222 30 40 KIEB CCOc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)OC 1531155951 CBBDRWXJESUEPN-ZRGSRPPYSA-N 561.389 4.197 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@H]1c1ccccc1 8424419 SJLHIACVRBVNDV-HRIDGTDGSA-N 565.651 4.258 30 40 KIEB O=[N+]([O-])c1ccc(/C=N/Nc2nc(OCC(F)(F)F)nc(N3CCCC[C@H]3c3ccccn3)n2)cc1 8846698 HKCNLWAXYPWDCW-WFMQBCDOSA-N 502.457 4.294 30 40 KIEB C/C(=N/S(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 33355635 SSPQXRSAEFIZID-QXPVHIISSA-N 542.639 4.024 30 40 KIEB NS(=O)(=O)c1ccc(NC(=O)/C(=N/Nc2ccc(Cl)c(C(F)(F)F)c2)C(=O)c2ccccc2)cc1 100890481 OZCOBDYEAZQKSA-NDZAJKAJSA-N 524.908 4.296 30 40 KIEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@H]3c3cccc(O)c3)sc2c1 102587379 OXJSAABJAFMUCF-ZHHPLPSFSA-N 516.531 4.408 30 40 KIEB O=C(Oc1ccc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCCC3)[nH]2)cc1)c1ccc([N+](=O)[O-])cc1 408727792 XQKGNANVZXEFKH-MTDXEUNCSA-N 524.541 4.211 30 40 KIEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)cccc1OC 408770387 WYUOFWOZIFGCTM-VVNKCDPRSA-N 629.529 4.151 30 40 KIEB C=CCn1c(C)c(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 408820309 VJTYZJFAIFEUDJ-YNMQQHPQSA-N 587.698 4.273 30 40 KIEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 408916511 XQXBJDBZJRACCV-UOFRAYPZSA-N 594.689 4.355 30 40 KIEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(I)c1OCC(=O)Nc1ccccc1 408929492 KDQNWNJNGAWCEU-XNJQSHTLSA-N 551.406 4.239 30 40 KIEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc3c(cc2Br)OCO3)C1=O 409008462 ZCCBASPVOGFIHF-NVMNQCDNSA-N 516.369 4.348 30 40 KIEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)cc(I)c1OCC(=O)O 409059770 ODPZDTMZCFTPRL-QGMASGCISA-N 596.399 4.475 30 40 KIEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(I)c(OC)c(OCC)c2)S1 409092519 WQZDAMDHAQFTBI-PTNGSMBKSA-N 545.395 4.046 30 40 KIEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OC 409160335 UHFGWUWDJUBWDQ-XDHOZWIPSA-N 562.385 4.295 30 40 KIEB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc1OC 409162292 ZPZXLSJISVBYRJ-UNOMPAQXSA-N 501.358 4.145 30 40 KIEB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)C1=O 409246443 ILUAYQJGMIGWGZ-LPYMAVHISA-N 561.392 4.440 30 40 KIEB CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)OC 409299032 QMWRWYSGTRZVMG-UHFFFAOYSA-N 547.362 4.023 30 40 KIEB O=C(COc1ccc(/C=N\c2ccccc2I)cc1Br)N1CCOCC1 409374953 CCLNRTIQYONKER-UUYOSTAYSA-N 529.172 4.042 30 40 KIEB COC(=O)C[C@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc2c(c1)OCO2 524730572 NNTOLVXUCOHGKE-AWNXRPDDSA-N 544.940 4.168 30 40 KIEB biogenic C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCCC)cc4)c(=O)n32)cc1 22843470 XZYPSSCMMMEAED-MBXGISOLSA-N 518.635 4.152 30 40 KIEB N#CCCn1cc(/C=C2/SC(=S)N(c3cccc(C(=O)O)c3)C2=O)c(-c2ccc3c(c2)OCO3)n1 33039484 WZOFKJAOYCVFTL-RGVLZGJSSA-N 504.549 4.296 30 40 KIEB COC(=O)[C@]1(C)C(C(=O)/C(O)=N/c2ccccc2)=C(Nc2nc3ccccc3[nH]2)C(=O)N1c1ccccc1 78549604 LUZYSVPNJLLKNF-NDEPHWFRSA-N 509.522 4.065 30 40 KIEB CC(C)CN(CC(C)C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1cc([N+](=O)[O-])ccc1N1CCN(C)CC1 100055843 BIERDUFAYVSUIK-JVWAILMASA-N 575.692 4.004 30 40 KIEB CCOc1ccc(/N=C(/NCc2ccc3c(c2)OCO3)S[C@@H]2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1 100080377 HJHTUVLNBHRHEL-XMMPIXPASA-N 547.589 4.355 30 40 KIEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(N(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1Br 408727523 STRAFKVSMWWKIV-OWXSRONMSA-N 582.520 4.192 30 40 KIEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1Br 408727586 UMEYGAXSFCVEIT-ZDGAQAAHSA-N 599.503 4.143 30 40 KIEB C=CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(C)cc1)C(C(=O)OCC)=C(C)N=2 408835709 XUAMOKFFACVASE-FCKOQQNDSA-N 509.027 4.325 30 40 KIEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12 409140588 JSPVFTCXQHFNIK-LQOBCMCISA-N 557.581 4.169 30 40 KIEB COC(=O)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1I 409295219 NRKDHBUXVGPUIQ-UHFFFAOYSA-N 545.377 4.483 30 40 KIEB CCNC(=S)N/N=C/c1ccc(OCc2ccc(I)cc2)c(I)c1 409373998 XMNKHYXGPWMPNJ-UFFVCSGVSA-N 565.218 4.293 30 40 KIEB O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3I)C(=O)[C@@H]12 3190563 YQOQYFOESPMMKB-ZKKFKWFVSA-N 505.311 4.041 30 40 KIEB biogenic O=C(O)c1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2c(F)c(F)c(F)c(F)c2F)c([N+](=O)[O-])c1 102982386 PMJDDSZPZYXNSV-MWRNPHMMSA-N 530.387 4.235 30 40 KIEB O=C(O)COc1ccc(/C=C2/SC(=Nc3ccccc3I)NC2=O)cc1Br 408750159 XUVOCSKQALWQRX-OVCLIPMQSA-N 559.179 4.409 30 40 KIEB C#CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cccc1OC 408805230 FBWDVZCTBHDEFT-LMKKRCETSA-N 568.626 4.095 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OCC)c1OCC(=O)OCC 408846984 ONKHCSXYGWDYHQ-HYARGMPZSA-N 506.555 4.039 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Cl)c(OCC(=O)O)c(Cl)c4)c(=O)n32)cc1 408859721 YNBPZTUYEKJQMN-DNQIBQKISA-N 603.480 4.133 30 40 KIEB C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1I 408985760 YMSNNXOSJASPQC-DHDCSXOGSA-N 522.726 4.484 30 40 KIEB N#Cc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c2ccccc21 409222515 DLRZMZFCQZXCPS-UHAPLERYSA-N 578.628 4.292 30 40 KIEB CN(C)c1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(OCC(=O)N2CCOCC2)c1 409316893 RMFGONBMUZXFFT-UHFFFAOYSA-N 596.526 4.393 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(N)=O)c(OC)c1 409321980 KDDJESYUOSJAIT-GFCCVEGCSA-N 613.250 4.032 30 40 KIEB O=C(COc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl)N1CCOCC1 409402082 GFLYFGWNJLHFNF-UHFFFAOYSA-N 537.403 4.490 30 40 KIEB COC(=O)C1=C(C)[C@]2(C)C[C@@H]3[C@](C)(CC[C@@H]4C(C)(C)OC(=O)C[C@@H](OC(C)=O)[C@@]43C)OC2=C(C)C1=O 1772591498 ZBMFKBZJWFYVTQ-CRSYYLAZSA-N 502.604 4.208 30 40 KIEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccccc3)cc2)c1 8914547 LGFYCZMXAZFEMH-MUUNZHRXSA-N 512.606 4.485 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCOC)cc1OCC 9243932 RTXZYGKJSSNQQE-RUZDIDTESA-N 509.555 4.036 30 40 KIEB CCN(CC)C(=O)[C@@H]1CCCCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(Br)cc1 33355354 QYRRABZJVGSMMN-HUXSYLCKSA-N 566.478 4.215 30 40 KIEB CCCC[C@H](NC(=O)[C@H](C)NC(=O)CCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O 70696928 OFARKSZXSODUMO-VGFVKVMXSA-N 572.743 4.475 30 40 KIEB biogenic CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cc(OC)c(OC)c(OC)c1 97953977 LVSDALQQGYBVTG-QYBDOPJKSA-N 538.641 4.346 30 40 KIEB C/C(=N/S(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(N(C)C)cc1 100770952 GNXMBBXPQKFMBR-ASDXJSEVSA-N 540.711 4.182 30 40 KIEB CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/[C@@H]3CSc4[nH]c(=O)sc4[C@@H]3c3ccc(OC)cc3)NC2=O)cc1 100912682 YPDKXOWRLACQJR-SHQCKHLESA-N 625.754 4.078 30 40 KIEB O=C(C1=C[C@@H]2[C@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@H]3[C@@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 102440865 KADHBVQSMPDVFG-WELLZUMNSA-N 552.970 4.447 30 40 KIEB C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)c([N+](=O)[O-])c2)C(C(=O)OCC)=C(C)N=3)cc1OCC 106383271 NCPJFEHVJUFGNB-AQIZGWBQSA-N 596.061 4.079 30 40 KIEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)c(OCC(=O)OC)c(OC)c3)S2)cc1 408754412 KHMAUDDTYKJPIH-WQRHYEAKSA-N 505.390 4.464 30 40 KIEB CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc(I)c1OCC(=O)O 408795047 JWQSQYSPZRKHAZ-OMUIKQHUSA-N 582.372 4.085 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC#N)c(Cl)c3)c(=O)n2[C@@H]1c1ccc(C)cc1 408834471 VBALQNWGLQWBFD-WVWKGNOCSA-N 542.444 4.316 30 40 KIEB C=CCOc1c(I)cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1I 409100317 VCZYPNFUGSXEGP-DJKKODMXSA-N 550.094 4.210 30 40 KIEB CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2cn(CC(=O)NC[C@@H]3CCCO3)c3ccccc23)C1=O 409137553 YCHMDRLZLGPFCC-JOODZBNRSA-N 561.660 4.489 30 40 KIEB CCOC(=O)[C@@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(CC)nc2ccc(Br)cc2c1=O 409294289 OBFGIFBPDJSXLK-OAHLLOKOSA-N 515.408 4.000 30 40 KIEB C#CCOc1c(/C=C2/SC(=S)N(NC(=O)c3cccs3)C2=O)cc(Br)cc1OC 409343761 GIAJFGRHNCMSSY-OQLLNIDSSA-N 509.428 4.077 30 40 KIEB NC(=S)N/N=C/c1cc(I)c(OCc2ccccc2Cl)c(I)c1 409384052 YCAUGCWALDYKFI-IFRROFPPSA-N 571.609 4.295 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1O[C@@H](C)C(=O)OCC 1531269726 GKKCOUSZLKHUEW-ZXSUQFSISA-N 529.435 4.390 30 40 KIEB COc1cc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)ccc1O 102496221 XDRUTPOVAJDOEW-QMMFTLRZSA-N 572.658 4.432 30 40 KIEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(CC)CC)cc1OCC 102867271 GBLHTTJUOHHVIJ-ONQGDUAMSA-N 538.641 4.409 30 40 KIEB C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1OC 408770328 WHNCHFVWAVRSBV-UTWPHBJQSA-N 706.409 4.361 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(OCc2ccc(C#N)cc2)c(Br)c1 408949554 LPXBGKLECDVHEF-XTOVWCNTSA-N 678.540 4.420 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2cccc(I)c2)c1C 408950098 MAIQRTRRMDORBX-QNQDTQLZSA-N 687.535 4.219 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)OC)c([N+](=O)[O-])c1 409312600 FQZXYRBZYOSDCU-UHFFFAOYSA-N 582.205 4.216 30 40 KIEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCc1ccc2c(c1)OCO2 409340912 CAHRKNYKBLKZRJ-UHFFFAOYSA-N 524.327 4.063 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc(OC)c1OCC(=O)OC 1531275242 KIJBMHWYARDLDU-OPEKNORGSA-N 567.234 4.317 30 40 KIEB COC(=O)[C@H](C)Oc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 1531385560 NFIWSDUWIGDNPN-FYDYWCEBSA-N 506.902 4.448 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1coc2ccccc2c1=O 2772165 OAIZWUZOSPWDJV-XRHLQHRESA-N 515.562 4.353 30 40 KIEB COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC 6282452 LHCJRMZQSTXMHA-QFIPXVFZSA-N 526.387 4.331 30 40 KIEB N#C[C@H](/C=N/OCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(Cl)cc1 12338450 YLAKBYPXAHCIQJ-AOTJWARUSA-N 500.308 4.366 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN(C)C)cc1OCC 20219486 ONUUVGFSCVUKNW-JOCHJYFZSA-N 517.420 4.386 30 40 KIEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N/c1c(C)n(C)n(-c2ccccc2)c1=O 100849801 KKEJLDWRJCQVQK-IKRTZVAJSA-N 554.470 4.393 30 40 KIEB O=C1NC(=Nc2cccc(C(=O)O)c2)S/C1=C\c1ccc(Sc2nnnn2-c2ccccc2)c([N+](=O)[O-])c1 408989071 GUKPVTMHUTXZAB-NDENLUEZSA-N 545.562 4.312 30 40 KIEB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cccc(OC)c3OCc3ccc(C#N)cc3)c2=O)=N1 409031650 JVXRTGHLTQDGGN-RGFRMHDHSA-N 565.651 4.258 30 40 KIEB C=CCOc1c(Br)cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1Br 409140451 DSGWCTNHQSFTKP-OAHLLOKOSA-N 513.182 4.241 30 40 KIEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)cc1OC(C)=O 409293537 IQBQCEWKDIIZBB-UHFFFAOYSA-N 523.181 4.436 30 40 KIEB COC(=O)[C@H](C)Oc1c(I)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 409405285 SYVZQUWKZNSKCI-INIZCTEOSA-N 583.382 4.499 30 40 KIEB COC(=O)COc1ccccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C/c1ccc(OC)cc1OC)C3=O 1081802674 FRZGWBAZIBJXHA-VWXZLZIGSA-N 516.502 4.313 30 40 KIEB C=CCOC(=O)N[C@@H](CCSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(=O)OCC=C 1776011012 PWAQOWOEVIESES-DQEYMECFSA-N 568.648 4.112 30 40 KIEB COc1ccc(CNC(=O)c2c(N)n(/N=C/c3ccc(OC)c(OC)c3)c3nc4ccccc4nc23)cc1 2252810 KWKORIZAJOWLGS-WCMJOSRZSA-N 510.554 4.005 30 40 KIEB Cc1[nH]c2ccc(Br)cc2c1CC/N=C(/c1ccc(F)cc1)C1C(=O)N(C)C(=O)N(C)C1=O 16957057 JCSVQDWYZPOQNK-MEFGMAGPSA-N 513.367 4.076 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 103129478 ULWCPMHLOXRRSC-NJTBCWBZSA-N 579.646 4.435 30 40 KIEB C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(O)c(OC)c1)C(C(=O)Nc1ccccc1)=C(C)N=2 408813699 DNVRYGPMLFLHJV-YNMQQHPQSA-N 630.520 4.363 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCc2cccc([N+](=O)[O-])c2)c(OC)c1 408951980 NRANHIXGIZIWCF-KKVRIENKSA-N 728.553 4.465 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(OCc2cccc(Cl)c2)cc1 408954121 PFTSDUFXHYJZAT-CXULKPBBSA-N 609.079 4.440 30 40 KIEB C[C@H](Oc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-])C(=O)O 409304529 LKUWOFJIOUCDCF-LBPRGKRZSA-N 517.336 4.099 30 40 KIEB CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)OC 409314491 KUDXAKFZXLEOGT-AWEZNQCLSA-N 561.389 4.413 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)c(I)c1 409325529 ZSCAYMVBBPNTNI-UHFFFAOYSA-N 584.208 4.452 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccccc4OC(C)C)c(=O)n32)cc1 2120911 LSBCRWZRSDMHRX-FCYPAOMHSA-N 518.635 4.150 30 40 KIEB COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1 9375044 DWKMMYWPFPATSH-OAQYLSRUSA-N 506.536 4.217 30 40 KIEB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)/C=C/c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2)cc1 12546649 CSGHLXOEHWGULX-WLRTZDKTSA-N 507.568 4.437 30 40 KIEB Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2Cl)cc1 32507637 RKIAFGUGPLXWPR-QVYPKILJSA-N 513.866 4.255 30 40 KIEB COc1cccc(NC(=O)C[C@H]2S/C(=N/S(=O)(=O)c3ccc(C)cc3)N(c3ccccc3)C2=O)c1 100918735 YVTSQPYWBHZMJJ-SIHNDCSESA-N 509.609 4.226 30 40 KIEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Oc3ccccc3)cc2)cc1OC 101305092 HKHWSWAUEVQPJV-BWJYGZMJSA-N 538.647 4.340 30 40 KIEB C=CCOc1ccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@]23C(=O)Nc2ccccc23)cc1 102773682 DWDPYYVDAOVSMO-QYRZKEDASA-N 505.574 4.266 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC 409043325 DXNSWGBWSHLWRF-PRLWALMFSA-N 578.687 4.168 30 40 KIEB CCN1C2=C(C(=O)CCC2)C(c2cc(I)c(OCC(=O)O)c(OC)c2)C2=C1CCCC2=O 409067641 QGQYJDPAOGRQIX-UHFFFAOYSA-N 551.377 4.197 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc(OC)c1O 409333909 FVFXQIZRGSPHPA-NLTKXKDSSA-N 582.678 4.387 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409362363 VAKXMLOGDHMJGW-QHCPKHFHSA-N 521.643 4.417 30 40 KIEB COc1ccc(-c2n[nH]cc2[C@@H]2CC(=O)NC3=C2C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)cc1 524731912 OVKAPSTWQYWAML-MMLJXLSQSA-N 563.994 4.237 30 40 KIEB biogenic COC(=O)[C@H](C)Oc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1I 1531383535 KGQUTKLWUNBWBL-ZXSUQFSISA-N 553.356 4.491 30 40 KIEB Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(Br)cc1 9339593 WMFOWIITLOPBRX-OAQYLSRUSA-N 511.420 4.244 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cccc(Cl)c1C 10002391 LKYFYNDASQSASD-UHFFFAOYSA-N 516.023 4.104 30 40 KIEB COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccc(C)cc2C)c(OC)c1OC 12532478 FATRPXRDUSRBNT-AFUMVMLFSA-N 514.560 4.484 30 40 KIEB O=C(Nc1ccc(Cl)cc1Cl)C(/C=N/OCC(=O)N1CCOCC1)C(=O)Nc1ccc(Cl)cc1Cl 12956430 RAVNHBFABQWRQJ-LUOAPIJWSA-N 562.237 4.355 30 40 KIEB CCOC(=O)[C@@](NC(=O)c1ccc(OC)cc1)(N/C(=N/c1ccc(F)cc1)C(F)(F)F)C(F)(F)F 13756426 MNJWDRFDSXRKMU-LJQANCHMSA-N 509.378 4.268 30 40 KIEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OCC)cc2)c1C 102538750 BHXFFKFFZYTHNU-ZZIWUOEGSA-N 503.555 4.224 30 40 KIEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@H]3c3cccc(O)c3)cc2)c1 102734680 UUMKMVCRVQDTSC-MIOXIQPJSA-N 542.632 4.424 30 40 KIEB CC(C)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 102777890 VSXANZAJXMIFFO-NRFANRHFSA-N 528.984 4.200 30 40 KIEB O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccc(OCc3ccccc3)c2)/C1=C(\O)c1ccc2c(c1)OCCO2 102882667 OWYYVOJFCGEUFG-VEZPTTSMSA-N 570.642 4.181 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)c(I)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C 408832175 RLUVSKRNRMMMRS-XXMKCSCWSA-N 643.503 4.092 30 40 KIEB CCOc1cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccccc1F 408959044 YCDPRZOFTUPLQX-RSKXLVJXSA-N 636.677 4.324 30 40 KIEB CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC#N 408978490 MKFHCOUJIVMGHX-UNDLXJOSSA-N 610.692 4.192 30 40 KIEB C=CCOc1c(Br)cc(/C=C2\NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1Br 409216172 FWHACOQYZUGIOZ-YVLHZVERSA-N 553.182 4.447 30 40 KIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)Nc2ccc(F)cc2)c([N+](=O)[O-])c1 409282848 OIAYNRORHHQQGF-UHFFFAOYSA-N 554.332 4.414 30 40 KIEB C#CCOc1c(OC)cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409314411 GAZDCLWDAUFFRG-CQSZACIVSA-N 513.348 4.484 30 40 KIEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(Br)c1)c1cc2ccccc2o1 1451250 JSMASYKJPOYTQQ-HSZRJFAPSA-N 525.399 4.496 30 40 KIEB Cc1cccc(N2CCN(C3=C(NS(=O)(=O)c4ccc(Br)cc4)C(=O)c4ccccc4C3=O)CC2)c1C 6142892 OOHYQVIKESOUEY-UHFFFAOYSA-N 580.504 4.457 30 40 KIEB COc1ccccc1[C@@H]1C(C(=O)c2ccc(OCC(C)C)cc2)=C(O)C(=O)N1CCCN1CCOCC1 9157951 WSHQCLVCAKPPBS-AREMUKBSSA-N 508.615 4.031 30 40 KIEB CCOc1ccccc1/C=c1/s/c(=C(\C#N)C(=O)Nc2ccc(Cl)cc2)n(-c2ccccc2)c1=O 9292227 VDFNUYJVFZOWOD-ILMMHNRGSA-N 501.995 4.093 30 40 KIEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 32508003 YOIXZPOIMVVFFM-OOCKBWDGSA-N 506.930 4.342 30 40 KIEB C/C(=N/S(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(N(C)C)cc1 33355637 GNXMBBXPQKFMBR-DKKOIXOBSA-N 540.711 4.182 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(OC)cc2)nc1C 53336075 XJLWNGLBDUUNRL-OAQYLSRUSA-N 536.562 4.191 30 40 KIEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cc(Br)c(O)c(OC)c1 97955005 KJIFUNWXPORGSO-LRTDBIEQSA-N 532.387 4.102 30 40 KIEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(=O)c(Cc4ccccc4)nn3c2=O)cc1C 98000109 CYSCINOPNVGFHU-USHMODERSA-N 559.651 4.376 30 40 KIEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)ccc1OCc1ccccc1 102865363 QSQWIIDRPWAZJG-CZNAVJSXSA-N 515.566 4.466 30 40 KIEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102882643 TUSQZVDZBYFQAX-UUALVTFQSA-N 506.643 4.489 30 40 KIEB N#Cc1ccc(/C=N/n2c(-c3ccco3)cs/c2=N\c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 102923805 YAJHQUMLXQNDNC-SYKPUDCFSA-N 554.053 4.470 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O 105268534 CSBJNHCLVNIQHU-ABBNRAPFSA-N 562.688 4.418 30 40 KIEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(OCC(=O)O)c(Br)c2)C1=O 408995898 FOCHOJXKNMKNFW-BOPFTXTBSA-N 504.358 4.456 30 40 KIEB C=CCN1C(=O)N/C(=C/c2cc(OCC)c(OCc3ccc([N+](=O)[O-])cc3)cc2Br)C1=O 409146798 KVAAFSGCBFOHDK-VCHYOVAHSA-N 502.321 4.414 30 40 KIEB COc1cc([C@H](CC(=O)N2CCCN(C)CC2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O 1547208885 WCEXVUUOEPRXFC-IDKFJMAASA-N 629.106 4.144 30 40 KIEB biogenic COCCN1C(=O)/C(=C/c2cc(OC)c(OCC(=O)O)cc2Br)S/C1=N\c1ccccc1 8400433 QFDREVLEIDXZSF-WSMIJMPASA-N 521.389 4.172 30 40 KIEB COc1cc(/C=C2/S/C(=N/c3ccccc3)NC2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] 9310385 XAFBUUNCUDUTTC-XSFVSMFZSA-N 511.537 4.263 30 40 KIEB Cc1cc(SCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)nc2ccccc12 97979029 BETBJSMKMFBTDW-UHFFFAOYSA-N 540.667 4.068 30 40 KIEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(=O)c(-c4ccccc4)nn3c2=O)c(C)c1 98046303 CPVIHJPVWDRCIZ-ITYLOYPMSA-N 545.624 4.452 30 40 KIEB CCCCN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(Sc2nccn2C)c([N+](=O)[O-])c1 100175524 ZKAYESNNCTVBQL-BUVRLJJBSA-N 547.619 4.254 30 40 KIEB CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 101319227 PQBPMKJSGCIDMX-VMSKGAARSA-N 506.093 4.339 30 40 KIEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OC 102496311 YOGNMQHECKNBQW-HOGKFDNTSA-N 526.387 4.175 30 40 KIEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC 102878400 REIXOLCCWNFFDJ-HOGKFDNTSA-N 517.420 4.230 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@H]1c1ccccc1OC 105516278 PHOLGLLOCFHBNK-HRIDGTDGSA-N 565.651 4.258 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C 408596513 QRBKRXGTEZMPKZ-HSZRJFAPSA-N 537.642 4.117 30 40 KIEB COCCCN1C2=C(C(=O)CCC2)C(c2cc(I)c(O)c(OC)c2)C2=C1CCCC2=O 408896877 LOXFRPHETLSCJG-UHFFFAOYSA-N 537.394 4.455 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccccc2)c(I)c1 408958694 WKQWFMXXSRUNJB-QPFMNXPFSA-N 700.530 4.391 30 40 KIEB C=CCOc1c(Br)cc(/C=N\N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1Br 408959410 ZOARSMQXMKYWCN-RXKYXHDOSA-N 682.366 4.297 30 40 KIEB C=CCOc1c(Br)cc(/C=C2\SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1Br 409072698 CZUNEVBGHFROSZ-LMRAXHDRSA-N 505.184 4.374 30 40 KIEB O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O 409162462 VLWZGMIGUKZIPL-DWMOPVACSA-N 518.323 4.289 30 40 KIEB N#Cc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c2ccccc21 409222517 DLRZMZFCQZXCPS-ZEGYLBQKSA-N 578.628 4.292 30 40 KIEB O=C(O)COc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409274404 CWIZNCUITPHPCP-UHFFFAOYSA-N 512.400 4.336 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cc(C(=O)N4CCNC4=O)ccc3Cl)C[C@H]1C)C2=O 604405162 XOAKSEMEWKEENG-RYZVSIALSA-N 560.390 4.095 30 40 KIEB biogenic CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)C(=O)OC)c([N+](=O)[O-])c1 1531318308 HTVBFVBQFPMTSH-AZRQGOPLSA-N 531.363 4.232 30 40 KIEB O=[N+]([O-])c1ccc(O)c(/C=N/Nc2nc(N3CCOCC3)nc(N(c3ccccc3)c3ccccc3)n2)c1 13940160 XQUDVMBRDRLFGI-OVVQPSECSA-N 512.530 4.238 30 40 KIEB CCOc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCN2CCOCC2)ccc1O 97951689 MRIHMICCHALLSF-MHZLTWQESA-N 538.641 4.045 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(OC)cc2OC)nc1C 97956849 KNTLCWNUWBWTKM-NRFANRHFSA-N 538.578 4.355 30 40 KIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)ccc2OC)cc1Cl 102529223 NEPGWSYHOSFBNM-ZHHPLPSFSA-N 502.995 4.129 30 40 KIEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc(Br)cc3)ccc2O1 102770817 DAGQQJZCOUXGEL-LEQIOXTRSA-N 522.399 4.481 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 103904194 AUUUJLWTVJTHBQ-HRIDGTDGSA-N 565.651 4.258 30 40 KIEB N#Cc1c(N)nc(SCC(=O)OC2CCN(C(=O)Nc3ccccc3)CC2)c(C#N)c1-c1ccccc1 215747918 IVMDBHFOOFODDA-UHFFFAOYSA-N 512.595 4.406 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccc(C#N)cc3)c(=O)n2[C@@H]1c1cccs1 408770189 ULFJTJKROSRMJY-LMSRTUJASA-N 541.654 4.310 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)c(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(OC)c1 408940869 CMFFBLLCNXIRHN-QAYUFCQHSA-N 806.523 4.429 30 40 KIEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 409290751 UWNHFYLYSHIQRY-UHFFFAOYSA-N 510.304 4.454 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409353782 RKWUEDFQJBKOGR-SFHVURJKSA-N 507.616 4.171 30 40 KIEB CCOc1cc(/C=N/n2c(N)c(C(=O)NCCc3ccc(OC)cc3)c3nc4ccccc4nc32)ccc1O 8836223 MDYZSKYXTIRLCD-VTNSRFBWSA-N 524.581 4.134 30 40 KIEB CCN1C(=O)/C(=C/c2ccc(OC)cc2OC)S/C1=N/S(=O)(=O)c1ccc(Br)cc1 100974098 XUAOFQTVRLTIQA-OADBCFLWSA-N 511.419 4.147 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4cc(Cl)ccc4O)c(=O)n32)cc1OCC 101310633 OARBFKWLJWIRKB-XXMKCSCWSA-N 555.052 4.121 30 40 KIEB C=CCOc1c(I)cc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc1OCC 408872430 NDTUXSMGVXGDKZ-WJDWOHSUSA-N 534.375 4.086 30 40 KIEB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3ccc(OCc4ccc(C#N)cc4)cc3)c2=O)=N1 409031717 KMADYKMOYMGLMY-RGFRMHDHSA-N 535.625 4.249 30 40 KIEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(N)=O)c(I)c1 409288195 DRWSRUNHXKJXDM-UHFFFAOYSA-N 709.120 4.412 30 40 KIEB CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1 409298329 MRQMCPCBJJKXGA-UHFFFAOYSA-N 597.584 4.236 30 40 KIEB COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc(OC)c1OC 703077 DQUSFOGWQPWDBP-OWJWWREXSA-N 505.523 4.407 30 40 KIEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 1822641 LSEGUJGWGSZIHB-PBMMVTTKSA-N 502.636 4.271 30 40 KIEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC 2159082 KLCQASWBMISHIW-DLBLZJNESA-N 555.027 4.002 30 40 KIEB O=[N+]([O-])c1cccc(Cl)c1/C=N\N=c1/[nH][nH]/c(=N\N=C/c2c(Cl)cccc2[N+](=O)[O-])c2ccccc12 4946475 NXNBZTZYLIWJIW-RSKRUZOQSA-N 525.312 4.489 30 40 KIEB CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2cn(CC(=O)NC3CC3)c3ccccc23)C1=O 5947870 ABXZCTJWTSDGLD-UCQKPKSFSA-N 517.607 4.472 30 40 KIEB CC(C)CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)c1 9159168 GKUZOARIBMMTET-RBTNQOKQSA-N 534.653 4.345 30 40 KIEB CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)ccc1O 9424265 ZMNUEKZSEZESGR-AREMUKBSSA-N 501.535 4.383 30 40 KIEB COc1ccc(/C=N\Nc2nc(-c3cccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)c3)cs2)c(OC)c1 32636420 FZPABYGFSJFUKV-VLRQGWLQSA-N 516.645 4.071 30 40 KIEB C=CCN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1 100974019 OZDVPJJPZUGXTH-HATACVMWSA-N 508.375 4.205 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Cl)c2)cc1Cl 102857704 REAUMMTYHYFQDY-MOBKVPTQSA-N 505.398 4.146 30 40 KIEB C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1OC 103518400 MVHJVOAHOTZEGM-MKWGYRPRSA-N 581.090 4.260 30 40 KIEB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)C[C@H](O)[C@@H]3[C@@]2(C)CC1 118921913 SPTOLOJYYBEELD-NBPXSONVSA-N 591.749 4.425 30 40 KIEB O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3Br)C(=O)[C@@H]12 408729367 ZEKDZKBKJXAKEP-ZKKFKWFVSA-N 503.308 4.107 30 40 KIEB C/N=C1/S/C(=C\c2cc(Br)c(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C(=O)N1C 408856152 IRFTTXWKHWCZTB-WYZHQZIYSA-N 508.369 4.146 30 40 KIEB CCN1C(=O)/C(=C\c2ccc(OCC(=O)OC)c(I)c2)S/C1=N/c1ccc(OC)cc1 409241185 JHCNTDGWZYEQCF-DBPHPPTCSA-N 552.390 4.476 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1O[C@H](C)C(=O)OC 1531310301 YUXRWGOYHOSPGX-AZRQGOPLSA-N 531.363 4.232 30 40 KIEB C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccccc1I 668483 XEVOUGWCFIHVAF-UHFFFAOYSA-N 506.369 4.379 30 40 KIEB CCCCCCNC(=O)c1c(N)n(/N=C/c2cc(OC)c(OC)c(OC)c2)c2nc3ccccc3nc12 11851713 UHEQHZJOYYXKPG-OKCVXOCRSA-N 504.591 4.385 30 40 KIEB O=C(O)c1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2ccc(OC(F)F)cc2)c([N+](=O)[O-])c1 12533689 OFBBDTGOCHHVOT-WYMPLXKRSA-N 506.443 4.141 30 40 KIEB Cc1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3ccccc3OC(C)C)c(=O)n2-c2ccccc2C)cc1 13748989 DMOCWGLOABYQGN-UGLHAUBZSA-N 509.631 4.445 30 40 KIEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2cccnc2)nc1C 16741329 SFNOOEAMZICSIC-SZNDQCEHSA-N 517.563 4.296 30 40 KIEB CCc1cccc(CC)c1/N=C1/S[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])C(=O)N1CCOC 96400533 XWVFCFRQWTWAFN-WOSBWRHYSA-N 514.604 4.335 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl 250581681 BKYQGFHWOFERDK-LEKFARAHSA-N 564.129 4.073 30 40 KIEB O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(I)c3)C(=O)[C@H]12 408917858 CARGLDUBRAXURE-LQDNNDEMSA-N 505.311 4.041 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OCCC)C(C(=O)OCCOC)=C(C)N=3)cc(OCC)c1O 409015258 OKFDUVZBCHGZIL-QVOHLBINSA-N 592.714 4.046 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O[C@H](C)C(=O)OC 409306120 YMZROYAIKHJGTN-ZIAGYGMSSA-N 531.363 4.403 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCO)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547139113 JWFKMGREVYEHFA-ITEABVRESA-N 576.067 4.096 30 40 KIEB biogenic C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(F)cc1)C(C(=O)Nc1ccccc1)=C(C)N=2 2177319 AJUUZJSAXGRNLW-WHNPURCTSA-N 523.589 4.025 30 40 KIEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1OC 5918844 MGUHNGDUWIAAIU-MMTVBGGISA-N 550.652 4.108 30 40 KIEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1F 9013512 NPEWXHMIPDLGHL-HSZRJFAPSA-N 502.970 4.177 30 40 KIEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Cn2c(Br)nc3c2c(=O)n(C)c(=O)n3C)cc1 98022988 HMHHPYNLUQZQQB-RUZDIDTESA-N 647.530 4.048 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(OC)c1OC 100674228 PPLKOLYWIALUMK-QGDZQMKYSA-N 549.620 4.426 30 40 KIEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](CC(N)=O)C(=O)O)C2=O)cc1OCC 101014772 PAGUEOHIZSYLKQ-TYSUYXETSA-N 508.662 4.354 30 40 KIEB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 101311542 JVVJQPNFZFQHEU-NHFLFORASA-N 583.654 4.443 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2Cl)cc1C 102859878 IVXUETYINGISCC-AYWGPLOBSA-N 519.425 4.454 30 40 KIEB COc1cc([C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc(Cl)c1OCc1ccccc1C#N 408568120 HSUQOCLOUOVMHC-BABFKJTQSA-N 518.957 4.367 30 40 KIEB CCn1c(N/N=C/c2cc(I)cc(I)c2O)nc2ccccc21 408692401 LQLPRCJDKMCRQP-DJKKODMXSA-N 532.123 4.417 30 40 KIEB CCOc1ccc(N=C2NC(=O)/C(=C/c3cc(I)c(OC)c([N+](=O)[O-])c3)S2)cc1 408742521 RLPJYJCTEYGIDU-YBEGLDIGSA-N 525.324 4.498 30 40 KIEB COC(=O)C1=C(C)N/C(=C/c2ccc(CN(Cc3ccc(Cl)cc3)S(=O)(=O)c3ccccc3)o2)C1=O 408877463 RRRNUNBEBUMKPI-OEAKJJBVSA-N 526.998 4.284 30 40 KIEB C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1[N+](=O)[O-] 408935437 DUTWDBMHKHYDCL-NXAROGRYSA-N 644.500 4.051 30 40 KIEB COc1cc(/C=N/c2nc[nH]n2)cc(I)c1OCCOCCOc1ccc(C)c(C)c1 408971031 GACWSPKAYBVNJF-ZMOGYAJESA-N 536.370 4.260 30 40 KIEB C=CCOc1c(I)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc1OCC 409015129 YSVRLPTYBXRYLZ-JASJWYONSA-N 531.368 4.243 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(OC)c3OCC#N)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 409031218 GWXHNNIXWFBJOZ-KEQCBNTKSA-N 656.555 4.268 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OCC)c(OC)c1 409303559 NLMLBTWXZKJGPU-UHFFFAOYSA-N 516.392 4.334 30 40 KIEB COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O 409305102 LQQBCRVMPCXFJM-HNNXBMFYSA-N 528.477 4.461 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O[C@@H](C)C(=O)O 409310404 AAVJQYJADAGSCM-STQMWFEESA-N 517.336 4.315 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O[C@@H](C)C(=O)O 409331072 CJSMEJUKEDYXEL-GJZGRUSLSA-N 515.408 4.473 30 40 KIEB COc1ccc([C@H]2N(/C(CN3CCCCC3)=N\S(=O)(=O)c3ccc(C)cc3)CCN2S(=O)(=O)c2ccccc2)cc1 97961994 YWQVRYWVRCJTJX-QPNXRCJGSA-N 596.775 4.282 30 40 KIEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(OC)c1OCc1ccc(Cl)cc1Cl 408548012 BSWDWRZPAUUTMQ-DJKKODMXSA-N 505.354 4.375 30 40 KIEB CCOc1cc(/C=N\Nc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)ccc1OCc1ccc([N+](=O)[O-])cc1 408719137 HHIACXZVVIAHOZ-FSGOGVSDSA-N 570.610 4.206 30 40 KIEB COC(=O)COc1c(I)cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1I 408794899 KKYFSUXQWNZWEZ-LJQANCHMSA-N 671.225 4.189 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(OC)c(OCc2ccccc2C#N)cc1Br 408939778 BPGHDTLWTZNSLV-PAZMLLLLSA-N 708.566 4.429 30 40 KIEB Cc1c(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c2ccccc2n1Cc1ccccc1C#N 408946822 BEXYCKYEJGOWRM-YDZHTSKRSA-N 504.502 4.265 30 40 KIEB C#CCOc1c(I)cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)cc1I 409180424 SIWRPGYPKYKTET-WJDWOHSUSA-N 646.269 4.454 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)OC(C)C 409310582 BBENGZIRLGGFPO-UHFFFAOYSA-N 531.363 4.232 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCc1cccc([N+](=O)[O-])c1 409406458 QSFWOLBGENLKMZ-KLDKWKSESA-N 587.370 4.318 30 40 KIEB COC(=O)C[C@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(OC)cc1 524729143 FYAYJJJTMIRCBS-HFAJPBBRSA-N 530.957 4.448 30 40 KIEB biogenic C=CCOc1ccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@]23C(=O)Nc2ccccc23)cc1 13540220 DWDPYYVDAOVSMO-KTQSXMKOSA-N 505.574 4.266 30 40 KIEB COc1ccc2[nH]cc(CCN/C(=N\C(=O)COc3cccc4cccnc34)Nc3nc(C)cc(C)n3)c2c1 18077340 UEUFMGXTIYRVQH-UHFFFAOYSA-N 523.597 4.337 30 40 KIEB CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)c1 20358226 KMAPVCWHXSGGNK-LYZGTLIUSA-N 534.653 4.490 30 40 KIEB C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OCC)c([N+](=O)[O-])c1 27017994 PVXHSCSAAMKVJD-XMMPIXPASA-N 503.515 4.203 30 40 KIEB CCOC(=O)NC([C@H](C#N)C1=NC(C(F)(F)F)(C(F)(F)F)N=C(OCC)O1)(C(F)(F)F)C(F)(F)F 100677573 YRRFNLKVCBYLLQ-ZCFIWIBFSA-N 540.261 4.378 30 40 KIEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1 100786735 RAWCORIRVDMYLK-XUVWKZFSSA-N 537.688 4.492 30 40 KIEB CCC[C@@H](NC(=O)[C@@H](C)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 118917576 YXZHQKCPKUEXRO-CMPDAESISA-N 557.732 4.401 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(OCc2ccc(C(=O)O)cc2)c(OC)c1 408952278 NXEGLZWYXSGCOS-MZMJXSTFSA-N 774.565 4.098 30 40 KIEB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cc(Br)cc(Br)c3OCC#N)c2=O)=N1 409037772 NNWQEQCWZSICPG-SRKIZSPNSA-N 617.319 4.226 30 40 KIEB CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(I)c1OCC#N 409046983 SSOWXHVKKHHASD-VAPIAZESSA-N 513.151 4.306 30 40 KIEB C#CCN1C(=O)S/C(=C\c2cn(CC(=O)NCc3cccs3)c3ccc(Br)cc23)C1=O 409122631 AKLUAFFQJOTAGJ-OCKHKDLRSA-N 514.426 4.451 30 40 KIEB CCOC(=O)COc1c(OC)cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409304944 UEDXZZMOBJMBKG-CQSZACIVSA-N 561.389 4.413 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(N)=O)c(OC)c1 409321984 KDDJESYUOSJAIT-LBPRGKRZSA-N 613.250 4.032 30 40 KIEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC(=O)Nc1ccccc1 409356294 MANIZCHXOGBFFN-UHFFFAOYSA-N 557.788 4.426 30 40 KIEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)OC(C)C 409401301 BCCIDFPOYKXRIW-UHFFFAOYSA-N 516.510 4.193 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(Cl)c(C(=O)NCCC(=O)O)c3)C[C@H]1C)C2=O 604404722 JMSXEIWOYNHTMC-RYZVSIALSA-N 563.390 4.134 30 40 KIEB biogenic COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCc3nc(C4CCCC4)no3)C[C@H]1C)C2=O 604406216 ZIPQTQOOFCIUQA-SHZVTRLKSA-N 501.967 4.037 30 40 KIEB biogenic COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(OCc3ccccc3)cc2)cc1 32508129 OPJPOSZGWYNDGP-DKMLNRGDSA-N 522.648 4.118 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC 97969494 NLDMRMHKKNXYDK-NGOKVRLYSA-N 550.652 4.108 30 40 KIEB CCC[C@@H](NC(=O)[C@H](C)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 217205316 YXZHQKCPKUEXRO-XNROEEPHSA-N 557.732 4.401 30 40 KIEB C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3cccc([N+](=O)[O-])c3)c(OCC)c2)C1=O 409138891 JJKYDGWUSINTOX-WOJGMQOQSA-N 502.321 4.414 30 40 KIEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1 409281643 NELBXGOAJGZLHO-UHFFFAOYSA-N 651.312 4.247 30 40 KIEB CN(C)c1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c(OCC(N)=O)c1 409302399 FUCVVMGSIJHBLZ-UHFFFAOYSA-N 560.408 4.385 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OC 409304673 KMNYEWCJRCAFIG-UHFFFAOYSA-N 510.142 4.283 30 40 KIEB C=CCc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)N1CCOCC1 1531186303 SJUNOXHUBLBTGI-LJUMEUDFSA-N 597.510 4.313 30 40 KIEB C=CCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc(OC)c(OC)c2)c2ccccc2S1(=O)=O 2397875 UEIRXGVWSGLAHH-UHFFFAOYSA-N 505.548 4.303 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 9177926 CRVMECONHQQNDP-FQEVSTJZSA-N 508.552 4.428 30 40 KIEB C=CCN1C(=O)/C(=C\c2cc(I)cc(I)c2OC)SC1=S 100599601 MWTVCUIUBOSGKE-IZZDOVSWSA-N 543.189 4.292 30 40 KIEB COc1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccc(Cl)cc3Cl)n(-c3ccccc3)c2=O)cc1 101241570 ATUOLDKFPPJSKM-HHGFJZNKSA-N 522.413 4.356 30 40 KIEB CCOc1cc(Br)c(N2/C(=N\C(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC 101311314 RKKRWCVJRBIGPZ-GNWWKZMVSA-N 583.526 4.099 30 40 KIEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(CC)CC)cc1OCC 102579091 KOBBWOOTFKUGGM-CZNAVJSXSA-N 524.614 4.019 30 40 KIEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)OCC)[C@@H](O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118918677 IQENTYZAPUXXJH-FFGHQFKGSA-N 576.734 4.468 30 40 KIEB CCOC(=O)COc1ccc(Br)cc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)c1ccccc12 408795442 LUCBBFBTBONXMN-OAQYLSRUSA-N 512.356 4.132 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Br)c3OCC#N)c(=O)n2[C@H]1c1ccc(C)cc1 408824127 POOIFPPQTAXXHK-AFHVAHMMSA-N 586.895 4.425 30 40 KIEB C#CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(c2ccccc2)N=3)cccc1OC 408907293 ATFFKLXSSPZOEB-ARYJOXFRSA-N 556.665 4.018 30 40 KIEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1)[C@@H]1C[C@@H]31 409368764 LHYFJZNAWAPKKG-HZKAJXRMSA-N 522.355 4.323 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(OC)c1OCC(=O)N1CCOCC1 1531304708 VJDVXAVWKVXFCE-BRQOLZEGSA-N 591.890 4.454 30 40 KIEB COc1cccc(NC(=O)C[C@H]2S/C(=N/S(=O)(=O)c3cccs3)N(C3CCCCC3)C2=O)c1 36629345 DPDPZSKHVRQINO-RWUVGJFLSA-N 507.659 4.107 30 40 KIEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1 97939974 XMCHTRMSQLMDHD-IQMFZBJNSA-N 528.583 4.312 30 40 KIEB NC1=C(c2nc3ccccc3s2)C(=O)CN1c1cccc(C(=O)OCC(=O)NCc2ccccc2Cl)c1 103055936 QBIIYOBQSISPTH-UHFFFAOYSA-N 533.009 4.140 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(OCC)c1OCC(=O)OCC 408755978 XAERXCLBPUXBKQ-DEDYPNTBSA-N 571.424 4.493 30 40 KIEB COc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc(I)c1OC(C)=O 408766840 SRYYSLMCUXWDMG-YVLHZVERSA-N 508.337 4.425 30 40 KIEB CCOc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc(I)c1OCC(=O)O 408966169 NDTFJHSAYMPGOM-LICLKQGHSA-N 538.363 4.353 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCC(=O)N1CCOCC1 409334558 SXTYVKUJOIVGFA-UHFFFAOYSA-N 591.890 4.283 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)[C@@H]1c1cccc(O)c1 524729928 OQRAYWRSWUBEBB-KITRLILYSA-N 539.968 4.074 30 40 KIEB biogenic CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1O[C@@H](C)C(=O)OC 1531231784 YMZROYAIKHJGTN-NEKUXBLUSA-N 531.363 4.403 30 40 KIEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3cccc(Cl)c3)oc12 8835217 UURZBASXTXQHLN-QHCPKHFHSA-N 510.974 4.395 30 40 KIEB O=C(COC(=O)CCc1nc2ccccc2n1-c1ccccc1)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1 97979217 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KIEB COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2Cc2ccc3c(c2)OCO3)cc1 100570116 MSNDHQRQDXSKMJ-JIDDHEAESA-N 533.562 4.283 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC 100683894 CAVAXJSQWKHEDA-ASZNLBCTSA-N 578.687 4.169 30 40 KIEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 103857355 FKCSMFWGYVCKHZ-UHFFFAOYSA-N 530.400 4.264 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 107734500 OTAZGRLPRZSMJR-INIZCTEOSA-N 500.024 4.277 30 40 KIEB Cc1ccc(S(=O)(=O)OC[C@H]2OCO[C@@H]([C@@H](COS(=O)(=O)c3ccc(C)cc3)OS(=O)(=O)c3ccc(C)cc3)[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1 150387217 KLDZGONPUBAZET-WDKGQIBQSA-N 810.943 4.321 30 40 KIEB COc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OCC#N)cc4)c(=O)n32)ccc1C 408984275 GHBNXGYOMWEPHN-ASZNLBCTSA-N 550.640 4.093 30 40 KIEB CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3cccc(OCC#N)c3)c2=O)=N1 409038376 VDNIDQWNOGGHFQ-XSZPGNIMSA-N 552.052 4.143 30 40 KIEB CCOC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409404391 KWIRNJUROVFOPH-KRWDZBQOSA-N 516.510 4.193 30 40 KIEB COC(=O)c1ccc(NC(=O)CSc2nnc(C(F)(F)F)n2/N=C/c2ccc(Br)cc2)cc1 717776 HYSNCUVCMFNEGG-KIBLKLHPSA-N 542.337 4.459 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 2735268 CCCZMLVFKGSADP-BCHFMIIMSA-N 522.554 4.163 30 40 KIEB O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Br)cc3[N+](=O)[O-])C(=O)[C@H]12 8426002 NDQQSCCFGCDACC-NFJKTXFASA-N 503.308 4.107 30 40 KIEB O=C1NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)[C@@H]1/C=N/Nc1ncc(C(F)(F)F)cc1Cl 12955995 NLKRJZJBGDXLTD-PHNRHXLDSA-N 572.253 4.025 30 40 KIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 13550436 VKLMHVMZILSDDY-HSZRJFAPSA-N 506.511 4.357 30 40 KIEB CC(C)(C)C(=O)/C(C#N)=c1/s/c(=C\c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)c(=O)n1-c1ccc(F)cc1 97981755 AGPSQDKBDHTSMT-IKTXLDKTSA-N 561.620 4.006 30 40 KIEB 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COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1nc(N)nc(O)c1[C@H]3c1ccc3ncccc3c1)C2=O 1547139460 QKHHDBHVBYIPDJ-ZXSLXWSKSA-N 586.004 4.418 30 40 KIEB COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCCC(C)C 8440907 DPBCKJHWBQSPHE-XMMPIXPASA-N 514.644 4.092 30 40 KIEB COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4cc(C)n(-c5ccccc5)c4C)c(=O)n32)c(OC)c1 8855053 OUKSHCPYIUTBNY-JBDHCHCMSA-N 527.646 4.249 30 40 KIEB C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4ccncc4c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 9445854 VDENAOGGLMBOTM-MGSPXPDISA-N 501.995 4.166 30 40 KIEB COc1cc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1O 29748150 WMTXUNDSEIEXRZ-KPNPRUKOSA-N 540.594 4.454 30 40 KIEB COc1ccc(-c2c3c(n([C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)c(=S)c2C#N)CC(C)(C)CC3=O)cc1 82185273 WSSGXWNHOKWEQA-ZRWAQKTFSA-N 668.721 4.176 30 40 KIEB C/C1=C/[C@H](C)C/C=C/[C@@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@]23C(=O)CCC(=O)C1=O 101750640 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COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(Br)c(OCC(=O)O)c(OC)c2)S1 408864256 XYYNYUQRZULTNW-APSNUPSMSA-N 527.780 4.475 30 40 KIEB CCOC(=O)COc1c(Br)cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1OC 408968035 YXJJFTXKRKSUOG-WOJGMQOQSA-N 521.389 4.300 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 409039549 WWDVBGNHXISLNQ-QARYAGPDSA-N 703.555 4.110 30 40 KIEB CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3ccc(OCC#N)c(OC)c3)c2=O)=N1 409047969 VIZJUEJNCOLGGV-KMBIYUNPSA-N 626.529 4.261 30 40 KIEB COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409306656 RGIBHBIZAIESSF-CQSZACIVSA-N 516.392 4.288 30 40 KIEB C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1CC(=O)C(C)(C)[C@H]([C@@H](OC(C)=O)C(=O)OC)[C@]12C 3978134 QSQFOIMEVMOMIJ-DHGKSUBNSA-N 528.598 4.104 30 40 KIEB biogenic,in-vitro CCOc1ccccc1/N=C1/S[C@H](CC(=O)Nc2ccc(OC)c(OC)c2)C(=O)N1C[C@H]1CCCO1 15913060 DDVJSNJPHNTAAP-LCJNKKOHSA-N 513.616 4.242 30 40 KIEB C=CC[N+]1([C@H]2C[C@@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1 27549004 YXRDKMPIGHSVRX-SEGNAXJPSA-N 529.786 4.408 30 40 KIEB Cc1ccc(S(=O)(=O)/N=C2/S[C@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2C2CCCCC2)cc1 36629328 NTZDSIANLCLCQH-RTGZZVAKSA-N 503.621 4.484 30 40 KIEB CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(OCc2ccccc2)c1 102605865 HRRMTHMOTJRWBP-ONQGDUAMSA-N 514.578 4.020 30 40 KIEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1cc(Br)c(O)c(OC)c1 102885024 TUXMINSRWLLEPE-AYWGPLOBSA-N 575.456 4.088 30 40 KIEB C=CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1cc(Cl)ccc1OC)C(C(=O)OC)=C(C)N=2 408950915 ULKMLXAFQLRRAG-VVOOWDFBSA-N 589.895 4.398 30 40 KIEB CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(Br)c2)C1=O 409043820 AUGVGCJFFRMKKS-VXLYETTFSA-N 501.358 4.499 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC(N)=O 409314351 FUPADTCIRXMBLE-LLVKDONJSA-N 581.221 4.090 30 40 KIEB COC[C@H](C)N1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N\c1ccc(Cl)cc1 12657289 LYTDABXKTBYOOJ-LVLKYHSLSA-N 506.968 4.252 30 40 KIEB O[C@@H](CNC[C@@H](O)CON=C1c2ccccc2-c2ccccc21)CON=C1c2ccccc2-c2ccccc21 95117282 JAYCRTAOOFFQJR-SZPZYZBQSA-N 519.601 4.197 30 40 KIEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cc(Br)c(O)c(OC)c2)cc1OC 98047302 KMKDGYJEYYZAIS-QFIPXVFZSA-N 572.412 4.046 30 40 KIEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)ccc1OCc1ccccc1 102519294 HGOHAYXQQOAJHF-DFXXOVSGSA-N 527.621 4.113 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2cccc(OC)c2OC)nc1C 102530443 JXFBPSSWNSUSDD-YDJIHCHBSA-N 538.578 4.199 30 40 KIEB CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)cc1OCC 102888165 OEGZKXCQMBXKEL-NPJIAGGLSA-N 511.571 4.104 30 40 KIEB C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cc1[N+](=O)[O-] 408829897 XRAJMBZTQCIVGP-FCKOQQNDSA-N 628.501 4.433 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2cccc(C)c2C)c1C 408938023 AHFGTMINOFAXGR-DTJLTPKNSA-N 589.693 4.231 30 40 KIEB C#CCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OC)c(Br)c1)C(C(=O)OCC)=C(C)N=2 409085028 YEPFVTBJGGMQNP-XPCGLTFESA-N 646.357 4.344 30 40 KIEB C=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@@H](C)C(=O)O 409287835 ZUKSNEJSIKXJCA-AWEZNQCLSA-N 514.376 4.193 30 40 KIEB CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)OC 409314497 KUDXAKFZXLEOGT-CQSZACIVSA-N 561.389 4.413 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OC(=O)c1ccc(Br)cc1 409408187 JEQZGVHKTXABRG-KLDKWKSESA-N 509.356 4.208 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCNc2ncccn2)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C 1547138496 MLAYUAZGDSIYEE-SONBXYILSA-N 651.072 4.013 30 40 KIEB biogenic CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 8837690 HWRUSCODXYGOHF-MOBKVPTQSA-N 502.995 4.129 30 40 KIEB Cc1c(/N=C2\S/C(=C\c3cc([N+](=O)[O-])ccc3O)C(=O)N2/N=C/c2cc([N+](=O)[O-])ccc2O)c(=O)n(-c2ccccc2)n1C 100848506 BCUIMPHKCJDBPK-WWBJJUIZSA-N 615.584 4.350 30 40 KIEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl 101316103 TVFAYXHTEIACPD-XWFMMPOZSA-N 517.829 4.086 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1OCC 103859328 JGHSKTALVKIXKV-MHWRWJLKSA-N 548.187 4.289 30 40 KIEB C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1OC 408770042 RZGFCXSVBTYBTJ-VPVLBGOXSA-N 753.409 4.203 30 40 KIEB CCc1ccc(N2C(=O)/C(=C/c3cc(Br)ccc3OCC#N)N(CC(=O)OC)C2=S)cc1 409056881 FBNUHBRYOLSPDH-UYRXBGFRSA-N 514.401 4.061 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OCC)c1OS(=O)(=O)c1ccccc1 409075964 ZNTPWUCGSSYBHQ-XQNSMLJCSA-N 577.571 4.156 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(N)=O)c(Br)c1 409321756 HHUWERMENKAVJJ-UHFFFAOYSA-N 556.642 4.274 30 40 KIEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCc1ccc(C)cc1 409349696 UNPDYRUJVOWKPB-UHFFFAOYSA-N 541.345 4.485 30 40 KIEB CCNC(=S)N/N=C/c1cc(I)c(OCc2ccccc2C#N)c(I)c1 409372488 LHFLABKLXDUBBY-AUEPDCJTSA-N 590.228 4.164 30 40 KIEB COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1 6239634 XALNZSNUVMZPEP-QFIPXVFZSA-N 526.387 4.331 30 40 KIEB COc1cc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])cc(OC)c1O 12529328 NWBFCMDQVXXDKQ-FSJBWODESA-N 506.924 4.218 30 40 KIEB N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)/c1=N/C(=O)c1ccc(Br)cc1 15906129 YYFWZJXPHGZJJE-JJKYIXSRSA-N 510.351 4.073 30 40 KIEB O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 32507562 LEHJHJOAKIPCFG-CFCAOHIFSA-N 504.939 4.083 30 40 KIEB C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](Cc5ccc(O)cc5)C(=O)OC)CC[C@]4(C)[C@H]3CC[C@@]21C 70669897 NJUFAUPMRRDVBN-QUUKAQHDSA-N 562.707 4.292 30 40 KIEB biogenic O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 101299536 OBPPFUZCYPUCKS-XRLPCTNMSA-N 555.722 4.002 30 40 KIEB Cc1ccc(Cl)cc1N1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 245229167 PKYKWJSORXAJKI-ZUUBMBHKSA-N 564.129 4.386 30 40 KIEB C=CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(C)N=3)cc1I 408751808 BYWCBXCIOIFILZ-CNSVBDKNSA-N 698.320 4.182 30 40 KIEB COc1cc(/C=N/NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc(Br)c1OCc1ccccc1 408845751 ZGLZRRLBBQXCRI-AFUMVMLFSA-N 532.416 4.308 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4ccc(OCc5ccc(C#N)cc5)cc4)c(=O)n32)cc1OCC 408933500 BBNZYKJWUSUGMG-MSXCPPJZSA-N 595.677 4.266 30 40 KIEB C#CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cccc1OC 408946402 MUOZRMAXJHBTQV-CZLAYTOTSA-N 579.678 4.293 30 40 KIEB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(Cl)c(OCC#N)c(Cl)c3)c2=O)=N1 409040976 VIUPLVLIKCRNDA-FNGUVFISSA-N 528.417 4.007 30 40 KIEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1 409092894 WOZBFJGJLKGDGZ-QVOHLBINSA-N 537.641 4.447 30 40 KIEB CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2cn(CC(=O)NC[C@H]3CCCO3)c3ccccc23)C1=O 409137556 YCHMDRLZLGPFCC-OOEUXUOGSA-N 561.660 4.489 30 40 KIEB O=C1[C@H]2[C@H](C(=O)N1Cc1ccccc1)C1c3ccccc3C2(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c2ccccc21 409222400 CRZULAWBNKGBGV-NKFOJWGFSA-N 567.645 4.416 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(O[C@@H](C)C(=O)O)c(OC)c1 409298067 VVCQUUAXTQWYIE-LBPRGKRZSA-N 614.234 4.459 30 40 KIEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCc1ccc(Br)cc1 409404453 CUSVVULBXZZARS-SNHGZMDHSA-N 526.343 4.086 30 40 KIEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OCCC)cc2)cc1 9176220 GDWATVHBSGBPSN-UUALVTFQSA-N 520.626 4.184 30 40 KIEB COc1ccc([C@@H]2N(/C(C)=N\S(=O)(=O)c3ccc(C)cc3)CCN2S(=O)(=O)c2ccc(C)cc2)cc1 10078460 VPTRJBRZUFALGC-BLPIEKRXSA-N 527.668 4.124 30 40 KIEB Cc1cccc(C)c1NC(=O)C[C@@H]1S/C(=N\c2cccc(S(=O)(=O)N(C)C)c2)N(C2CCCC2)C1=O 16035331 WREIWQAWRUNPSU-RIACQAHJSA-N 528.700 4.457 30 40 KIEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)c(OC)cc1Br 97939666 COXGWAZPXVSFKV-YIKPVDIZSA-N 582.513 4.376 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(OC)cc2)nc1C 102871905 BJYTVSJEUFYFSQ-JBCNATCCSA-N 536.562 4.034 30 40 KIEB C#CCOc1c(I)cc(Cl)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(C)cc1)C(C(=O)OCC)=C(C)N=2 408821591 JGBVVAXVWXIZCB-VZIOXZNFSA-N 632.907 4.377 30 40 KIEB COC(=O)C1=C(C)N(c2ccc(F)cc2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3cccc(Cl)c3)o2)C1=O 408838133 RSEROJRYQYRRES-LPYMAVHISA-N 537.931 4.204 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC)c(Br)c4)c(=O)n32)cc1 408850661 CGPYWMBBEWNKEO-DLBLZJNESA-N 569.477 4.134 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2cccc(I)c2)c1C 408950101 MAIQRTRRMDORBX-ZXRVEBJPSA-N 687.535 4.219 30 40 KIEB COc1cc(Br)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1OCC(=O)N1CCOCC1 409304760 KVQXYWHUEZEULI-UHFFFAOYSA-N 622.314 4.173 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(=O)N1CCOCC1 409315297 IHBXNDVKROMLJX-INIZCTEOSA-N 561.864 4.446 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)O)c([N+](=O)[O-])c1 409318810 ZTJPOPFRTNPWRK-STQMWFEESA-N 517.336 4.315 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OCC)c(OCC)c1 409320227 PPTQXUJSBKZSNT-UHFFFAOYSA-N 516.392 4.334 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC(=O)N2CCOCC2)c2ccccc12 409335503 OOVJIVGGMDSUEM-UHFFFAOYSA-N 550.457 4.116 30 40 KIEB COc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c(Br)cc1OCc1ccccc1C#N 409373514 UKPLZAIFXPGXFM-DJKKODMXSA-N 536.338 4.163 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1nc(N)nc(O)c1[C@@H]3c1cccc(Oc3ncccn3)c1)C2=O 1547139114 GOYKLYMJPDUTID-HPUDTIQQSA-N 629.029 4.452 30 40 KIEB C[C@@H]1OC[C@@H]2O[C@@H](C)O[C@@H]([C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)OS(C)(=O)=O)[C@@H]2O1 5125080 LCCQDORVJBEOFC-KALLWYTDSA-N 554.661 4.231 30 40 KIEB COc1ccc(/C=N/N2C(=S)SC(C)(C)[C@H]2N(O)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC 8951423 IVQLOMRAJCMNGU-FNLSEGDXSA-N 505.578 4.308 30 40 KIEB CC(C)CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)c1 9159169 GKUZOARIBMMTET-PIKZIKFNSA-N 534.653 4.345 30 40 KIEB C=C(C)CN1C(=O)[C@]2(N[C@@H](Cc3ccccc3)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)c2ccccc21 12363822 HTPUQDFPACVWLH-YXMNTCDSSA-N 512.009 4.478 30 40 KIEB N#CN/C(=N\c1ccccc1)S[C@H]1CC(=O)N(c2ccc(Br)cc2Br)C1=O 13573499 QRTGZUFQVFVDTE-HNNXBMFYSA-N 508.195 4.335 30 40 KIEB COc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 97952437 QKVVVQKCXCGFHM-GDLZYMKVSA-N 542.632 4.493 30 40 KIEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Cn2c(Br)nc3c2c(=O)n(C)c(=O)n3C)cc1 98022987 HMHHPYNLUQZQQB-VWLOTQADSA-N 647.530 4.048 30 40 KIEB Cc1ccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1C 101318332 JJRMZFLTMJJAGP-FLAZSQQCSA-N 543.711 4.041 30 40 KIEB O=[N+]([O-])c1cc(S(=O)(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)ccc1Cl 102984584 WQJRFGSBDOCPHJ-VULFUBBASA-N 539.957 4.185 30 40 KIEB C=CCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)s1 225380863 UYZYTNAWFYAUPE-IBGZPJMESA-N 502.643 4.028 30 40 KIEB COc1cccc(N(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)S(=O)(=O)c2cc(C)ccc2OC)c1 226059091 ILMALBNVPYCHAQ-UHFFFAOYSA-N 505.596 4.401 30 40 KIEB COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OC(=O)c1cccc(C)c1 408725968 OHAUIKXMTAFSQZ-MTDXEUNCSA-N 501.591 4.054 30 40 KIEB COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc(-c5ccccc5[N+](=O)[O-])o4)c(=O)n32)cc1 408730626 SKAYXPYHTFEXFK-ZDGAQAAHSA-N 515.547 4.001 30 40 KIEB COc1c(I)cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc1I 408732576 RZLKCQXKEFYZHD-GZIVZEMBSA-N 591.212 4.437 30 40 KIEB Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCC(=O)Nc3ccc(Br)cc3)cc2)cc1 408759550 GWJLPXFPGUYWFS-ZVHZXABRSA-N 502.390 4.087 30 40 KIEB COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc(I)c1OC 408788910 MZTDJVVJOZRYEH-VCFFLEAFSA-N 524.336 4.240 30 40 KIEB C#CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1Br 409107422 PLWVBDGIKDAETF-RIYZIHGNSA-N 517.195 4.212 30 40 KIEB C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)cc1OC 409191364 WOORONXMQLBIOS-XDHOZWIPSA-N 618.424 4.161 30 40 KIEB COc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c2ccccc21 409217317 BIHDWFJPPKPJJF-MECRURBUSA-N 583.644 4.429 30 40 KIEB C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1I 409247055 GBPVDHNETGFYSY-VCHYOVAHSA-N 536.322 4.117 30 40 KIEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(=O)O 409302963 FZVWYKPOGGXBKS-UHFFFAOYSA-N 553.207 4.228 30 40 KIEB COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OC(C)=O 409306513 PLLMAMRPLVEKDT-UHFFFAOYSA-N 503.309 4.007 30 40 KIEB COc1cc([C@H](CC(=O)N2CC(c3nc(C)no3)C2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O 1547139489 RELUODUOIBFNSJ-FEZMXWBESA-N 654.072 4.298 30 40 KIEB biogenic C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Br)ccc4OC(C)=O)c(=O)n32)cc1 2189729 ACGZGUNHKVCFIT-GJFKPFFXSA-N 597.487 4.051 30 40 KIEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccc(O)cc3)cc2)c1 8740673 JKXBHMFHYZYAEP-NDEPHWFRSA-N 528.605 4.190 30 40 KIEB CN1C(=O)C(=Cc2cc(Cl)c(OCc3ccccc3C#N)c(Br)c2)C(=O)N(C)C1=S 59139411 MRXIEJSSNBXWPN-UHFFFAOYSA-N 504.793 4.152 30 40 KIEB CCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118919077 DAFQGATXWUFLLN-LUBOYERVSA-N 514.619 4.251 30 40 KIEB C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1Cl 408836583 SRTMHPMJBACZNI-XOYGFPHKSA-N 541.456 4.426 30 40 KIEB COc1cc(/C=N/Nc2cc(N(C)C)nc(N(C)C)n2)ccc1OCCOc1ccc(Br)cc1 408973513 SXFQDOIDXGQQEB-WGOQTCKBSA-N 529.439 4.284 30 40 KIEB C=CCOc1c(I)cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1OC 409081569 QAOZZRSKWNGPGW-ATTDUZETSA-N 517.410 4.245 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@H](C)C(=O)O)cc1Br 409276580 SZZSJEWTIHIEDP-LLVKDONJSA-N 553.207 4.227 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)C(=O)O)c(I)c1 1531325292 KLVJRFRCWDGLAQ-IVWKQIGUSA-N 584.208 4.450 30 40 KIEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1O[C@H](C)C(=O)O 1531382620 BRRIFYGGBLVBPV-PJAVDKHJSA-N 569.355 4.411 30 40 KIEB CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2CCCCCCC2)C1 8854771 PLYXIHGLBBNWRW-IBGZPJMESA-N 507.657 4.376 30 40 KIEB C/C(=N\Nc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1Cc1ccccc1)c1ccc(Cl)cc1 13512231 PDOKJCVMLDPYSO-ZCTHSVRISA-N 513.001 4.483 30 40 KIEB COc1cc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCCN(C)C)cc(Br)c1O 26532756 KZCIYZLSQSNQOX-HXUWFJFHSA-N 521.383 4.141 30 40 KIEB CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC 102877866 NYAJGJMJGMVXLI-MNOIWJKESA-N 564.679 4.342 30 40 KIEB CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2cc([N+](=O)[O-])ccc2N(CC)CC)C1 103764021 SZTGQXFLAKPSIR-CLCAUBNZSA-N 603.702 4.064 30 40 KIEB CC(=O)c1ccc(N2CCN(C(=O)c3sc4nc(N)c(C#N)c(-c5cccs5)c4c3N)CC2)cc1 215757156 PEKFZMAPJLJNKZ-UHFFFAOYSA-N 502.625 4.226 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(OC)c(OCc2ccc3c(c2)OCO3)cc1Br 408950821 MRBMGWFCJIDTOD-RWIXFEKVSA-N 727.565 4.286 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)cc(OC)c1OCc1ccccc1C#N 408959243 YWOFEPJFXIECKZ-KZNUISKVSA-N 755.566 4.271 30 40 KIEB COCCCN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)SC1=Nc1ccccc1 408962463 SIMAESMHGCEKBU-FZFZTRJPSA-N 518.639 4.141 30 40 KIEB CCOc1cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc(Br)c1OCC(=O)OC 408967964 YHHANAPNLZIGOK-WOJGMQOQSA-N 521.389 4.300 30 40 KIEB C=CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(Cc2ccc(OCCC)c(OC)c2)C1=O 409135348 YPGFIBCDDLMGSH-XMHGGMMESA-N 529.387 4.473 30 40 KIEB C#CCOc1c(OCC)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409287870 ADJRWMDRKFWQOA-UHFFFAOYSA-N 513.348 4.484 30 40 KIEB C#CCOc1c(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409293828 LWIUFTKYWLEDJF-UHFFFAOYSA-N 520.137 4.032 30 40 KIEB CC[C@H]1CCCCN1[S@](=O)(O)=C1C=CC(=NC(=O)CSc2nnc3c(C)cc4cc5c(cc4n23)OCO5)C=C1 409415996 HRDKISGQSXJCJP-FQEVSTJZSA-N 567.693 4.215 30 40 KIEB CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)c1 9353648 GHLYMHVOGUYNCQ-VWLOTQADSA-N 503.555 4.112 30 40 KIEB N#CN/C(=N/c1ccccc1Cl)S[C@H]1CC(=O)N(c2ccc(I)cc2)C1=O 13574431 AWKGRODFBPUCRJ-HNNXBMFYSA-N 510.744 4.068 30 40 KIEB C/C(=N\S(=O)(=O)c1ccc(C)cc1)N1CCCN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 100834862 OVUFCEMZUVXBKX-IVLOEBTASA-N 556.666 4.414 30 40 KIEB CCN(CC)c1ccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 101301610 ZIXXGUMNSDGNAQ-FUQDXDRDSA-N 586.780 4.270 30 40 KIEB CCOc1cc(Br)c(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC 101311246 APLBMARHVPRVKB-YRHWURMHSA-N 567.527 4.481 30 40 KIEB COc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCCN(C)C)cc1OC 102717464 PTDCUENKRVJVCQ-CZNAVJSXSA-N 510.631 4.420 30 40 KIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@H]1c1cc(OC)c(OC)c(OC)c1 102864435 BYXFXSNMRSQQTQ-SBXHHDGASA-N 538.597 4.231 30 40 KIEB CC(=O)C1=C(C)N=c2s/c(=C/c3ccncc3)c(=O)n2[C@@H]1c1ccc(-c2ccc(Br)cc2)o1 408729568 GXXJWXPXZXAAEL-FJWZAKCXSA-N 520.408 4.242 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc(C(=O)O)cc2)c(Br)c1 408957847 UJSSWTMLNPPXLR-JEUQEEEISA-N 697.539 4.247 30 40 KIEB CCOc1cc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1O[C@H](C)c1ccccc1 408963966 KMBWQWDXACLPGZ-CWPBYQMCSA-N 532.645 4.135 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 409034636 IEVCDAWYHHEIHD-APUHAEHTSA-N 526.343 4.086 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\SC(NC(=O)c3ccccc3)=C(C(=O)OCC)C2=O)cc1OC 409054308 UNLJXKOUTKSCLO-RGEXLXHISA-N 542.407 4.331 30 40 KIEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(OCc2cccc([N+](=O)[O-])c2)c(OC)c1 409128111 DBKYZOOQMJGJAI-FQEVSTJZSA-N 559.369 4.409 30 40 KIEB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2c(C)n(Cc3ccccc3C#N)c3ccccc23)C1=O 409249334 KFUJIKCTXFCJGF-MFKUBSTISA-N 519.561 4.410 30 40 KIEB O=C(COc1c(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cccc1[N+](=O)[O-])N1CCOCC1 409308643 ZMHQKJDOJXUEDX-UHFFFAOYSA-N 587.976 4.491 30 40 KIEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccc(C(C)C)cc3)oc12 9042505 AQRJTBPLINZYPH-NPJIAGGLSA-N 504.583 4.319 30 40 KIEB C=C(C)CN1C(=O)[C@@]2(N[C@@H](Cc3ccccc3)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)c2ccccc21 18090397 HTPUQDFPACVWLH-LFNVBFKESA-N 512.009 4.478 30 40 KIEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@@H]3c2ccccn2)cc(OC)c1OC 22824159 XFCDMOCZOBPPII-FKIZINRSSA-N 501.465 4.133 30 40 KIEB C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1ccc(CC)cc1 33756760 BNPSROQMWKHNFS-UHFFFAOYSA-N 514.449 4.450 30 40 KIEB COc1ccc([C@@H]2[C@H](C(=O)OC(C)(C)C)/C(=N/NS(=O)(=O)c3ccc(C)cc3)C[C@](C)(O)[C@@H]2C(=O)OC(C)(C)C)cc1 100242255 UGFTYSJCHIAVBK-HMHWOGHMSA-N 602.750 4.492 30 40 KIEB CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Br)c1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 103556575 GJAKKBZVICYGHI-ZVHZXABRSA-N 598.453 4.145 30 40 KIEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)O)c([N+](=O)[O-])c1 409279045 GFWQXVODQKCEBX-UHFFFAOYSA-N 582.205 4.473 30 40 KIEB CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(=O)N1CCOCC1 409281301 NLTFUWOHETZVAM-UHFFFAOYSA-N 683.341 4.406 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC(C)=O)c([N+](=O)[O-])c1 409331433 DERGSNCLGBSOEF-GFCCVEGCSA-N 517.336 4.397 30 40 KIEB O=C(COc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-])Nc1ccc(Cl)cc1 409360605 BFBHLXNMTABLGV-UHFFFAOYSA-N 572.759 4.326 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1Oc1ccc([N+](=O)[O-])cn1 409406573 RDGHSJFSCCXNFD-BKOMJCAWSA-N 527.331 4.084 30 40 KIEB O=C(Oc1c(Br)cc(Br)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc([N+](=O)[O-])cc1 409409078 MPCINTUBABERJP-BIPCEHGGSA-N 589.196 4.480 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1OCC(=O)OC(C)C 1531269667 BBENGZIRLGGFPO-BRJLIKDPSA-N 531.363 4.232 30 40 KIEB COc1cc2c(cc1OC)[C@H](Nc1ccc(C#N)cc1)[C@H]1COC(=O)[C@@H]1[C@H]2c1cc(OC)c(O)c(OC)c1 1487361 WGEAIKSPJFUISL-YQMHAVPBSA-N 516.550 4.386 30 40 KIEB Cc1ccc(Nc2nc(N/N=C\c3cc(Cl)ccc3O)nc(N3CCOCC3)n2)c(Br)c1 8809825 ACAMGPZTPOXVOD-MSXFZWOLSA-N 518.803 4.328 30 40 KIEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccc(C(C)C)cc1 9359788 VNNLTUMFRJNMQE-RUZDIDTESA-N 526.655 4.209 30 40 KIEB CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2c1CCCCC2 11852860 FHUAYYUKQWLQIC-UHFFFAOYSA-N 528.656 4.264 30 40 KIEB COc1ccc(/C=N/n2c(Cc3ccccc3)nnc2SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 102031154 YYRMDNKPVCZFHW-ZCTHSVRISA-N 567.675 4.288 30 40 KIEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(Sc3nc4ccccc4s3)c([N+](=O)[O-])c2)c(S(=O)(=O)N2CCN(CCO)CC2)c1 163528255 VBHUIFWANMSUPT-WPWMEQJKSA-N 643.729 4.009 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCC)c(Br)c1 408948021 KBSABKSJQSVNMN-IQLUKOFUSA-N 670.355 4.131 30 40 KIEB C=CCOc1c(Br)cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1I 408954410 PLVCCFKARGTDFL-IFFKDRNLSA-N 729.366 4.139 30 40 KIEB CCOc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc(Br)c1OCC(=O)O 409070774 OVWVQXNEQXUUGK-UHFFFAOYSA-N 562.413 4.199 30 40 KIEB CCOc1cc(/C=N\Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1Oc1ccc([N+](=O)[O-])cn1 409197787 OWVNESORARJLKM-YUMHPJSZSA-N 519.566 4.012 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O[C@H](C)C(=O)OC 409334611 UISBPKWCGULSHA-ZIAGYGMSSA-N 531.363 4.403 30 40 KIEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)cc1OCC 9424905 MVAYDFXXJUQIKH-RUZDIDTESA-N 511.571 4.260 30 40 KIEB O=C(C[C@H]1S/C(=N\c2ccccc2)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1ccc(C(=O)O)cc1 9846312 SDAPCQIFWLJZGZ-HMHYKHAESA-N 503.536 4.274 30 40 KIEB O=C1C(=O)N(Cc2cccnc2)[C@@H](c2cccc(Br)c2)/C1=C(\O)c1ccc2c(c1)OCCO2 101100240 OHWAFJIUPCKPPE-MOBKVPTQSA-N 507.340 4.237 30 40 KIEB CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2Br)cc1 408926735 XXHGOHYHLDMFLB-FSJBWODESA-N 578.357 4.438 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Cl)c(OCc2ccc(C#N)cc2)c(OC)c1 408947726 JOKBTJPCNVMTSH-YMONGCMRSA-N 664.115 4.320 30 40 KIEB CCN1C2=C(C(=O)CCC2)C(c2cc(Br)c(OCC(=O)O)c(OC)c2)C2=C1CCCC2=O 409077069 CYVBPVRHMLRNCE-UHFFFAOYSA-N 504.377 4.354 30 40 KIEB C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OCC)c1OCC(=O)Nc1ccccc1C 409355955 GAPCXCIKMRZQQU-UHFFFAOYSA-N 512.566 4.437 30 40 KIEB C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 409408645 YXVKYNIMBVDKLR-OTLGMJNYSA-N 501.539 4.442 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)C(=O)O)c(OC)c1 1531347392 BUYDXZNZXHTCAA-VSFWQOAGSA-N 502.365 4.415 30 40 KIEB CCOc1cc([C@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1OC 8430186 XJKGDOFUADFEIC-QFIPXVFZSA-N 533.463 4.319 30 40 KIEB COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 32504396 ZVXXBMQBXMXLFL-SBQKEBQBSA-N 508.621 4.332 30 40 KIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Br)cc2)c(C)c1 98047037 ODSDRLPXBJXOPD-DEOSSOPVSA-N 543.458 4.457 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc2c(c1)OCO2 100732738 MQHVDURGGQHDIJ-VANUSSGQSA-N 533.577 4.138 30 40 KIEB O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1cccc(/C=C/C#Cc2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)c1 102587300 QVGAILSNJAAGKK-JQUBMVCYSA-N 526.592 4.375 30 40 KIEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2cccc(O)c2)cc1 102858154 MDMBAKKAGDQQDR-YDJIHCHBSA-N 508.552 4.359 30 40 KIEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(CC)CC)c1 102888617 JQNTYCBOHMIGNC-CJJGVWJISA-N 508.615 4.400 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(OC)c2OC)cc1Cl 102929202 YCSVTOPRCKUVME-MOBKVPTQSA-N 511.962 4.074 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 250278022 FLALYXWVVBRYGS-BCQRIIETSA-N 599.381 4.174 30 40 KIEB C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)c1 408769961 RDUZITZGFUNMKE-VVNKCDPRSA-N 599.503 4.143 30 40 KIEB C#CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)cc1OC 408901297 WXUVFMASXHQPEA-DHDCSXOGSA-N 595.187 4.049 30 40 KIEB C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(c2ccccc2)N=3)c1 408914159 NNKVCGMYEWDXRP-JNWJWRTLSA-N 526.639 4.009 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OCC)c1OS(=O)(=O)c1ccccc1 409069488 XXUDLHYRXJYLIL-JJIBRWJFSA-N 590.610 4.035 30 40 KIEB C#CCOc1c(I)cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc1OCC 409080850 NVKNMBFLACFZSF-RQNDZEIBSA-N 529.421 4.082 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@@H](C)C(=O)O)c(OC)c1 409317553 VIWFHRFVSBWWFP-KGLIPLIRSA-N 532.391 4.424 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NC3CCN(Cc4ccccc4)CC3)C[C@H]1C)C2=O 604406160 XNPZNKZVMBPJQO-UULLZXFKSA-N 511.018 4.418 30 40 KIEB biogenic C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCCCC2)c1 12621946 SXZFZRUALGEDDV-UHFFFAOYSA-N 510.534 4.256 30 40 KIEB COC(=O)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 15413799 BVJKUJZBNOAWND-QHCPKHFHSA-N 507.564 4.373 30 40 KIEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(OC)c(OCC(=O)OC)cc3Br)S2)cc1 408761747 HICJIQIXEUDCGF-GRSHGNNSSA-N 505.390 4.464 30 40 KIEB C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1ccccc1Cl)C(C(=O)OCC)=C(C)N=2 408823182 DBLWZUVRPPBZMZ-LJJBLSSYSA-N 571.880 4.226 30 40 KIEB C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1[N+](=O)[O-] 408940940 OUAZVQRXWDOJDH-GJFKPFFXSA-N 640.512 4.268 30 40 KIEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(CC)C2=O)cc1OCC 409156829 SUTUFSWFSUQVNN-LTHXPUFESA-N 567.664 4.124 30 40 KIEB COc1cc(Br)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1OCC(=O)O 409283211 RIGNCRHWEXJVFW-UHFFFAOYSA-N 553.207 4.399 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@H](C)C(=O)O)c([N+](=O)[O-])c1 409311154 DOVHRYUJQSOHPV-CYBMUJFWSA-N 547.362 4.153 30 40 KIEB CCOC(=O)[C@@H](C)Oc1c(OCC)cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c1Cl 409343102 HNUUXXMRTQMAMB-GFCCVEGCSA-N 538.782 4.129 30 40 KIEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1OC(C)=O 409405397 ULVZLEAAKOFVRU-UHFFFAOYSA-N 539.329 4.484 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Br)c1OCC(=O)OC(C)C 409407141 LDKZJRUYPOPGGP-DSIZOQBWSA-N 584.261 4.082 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCC(=O)Nc1cccc(F)c1 409407969 WHFIRNQBTKFLLV-PCNTZYQVSA-N 556.388 4.145 30 40 KIEB COc1ccc(CCN2C(=O)[C@@](NC(=O)c3ccc(OC)c(OC)c3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 1885231 XVAOPFOSTKMZKG-MUUNZHRXSA-N 560.569 4.471 30 40 KIEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@H]3c2ccccn2)cc(OC)c1OC 22824170 XFCDMOCZOBPPII-YUNKPMOVSA-N 501.465 4.133 30 40 KIEB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F 101311687 ODTIBGXNJRXUOK-JYCKYRCOSA-N 612.543 4.326 30 40 KIEB Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1 102169057 LOIAFFWNLQBGBI-CZNAVJSXSA-N 537.613 4.082 30 40 KIEB COc1cc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2CCN(C)C)ccc1O 102864188 YQUYLNCBCQBLMR-UUALVTFQSA-N 516.594 4.272 30 40 KIEB CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(C)=O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O 263608699 UGKRWMODVPEVNZ-MMIQTIMVSA-N 779.836 4.421 30 40 KIEB Cc1cc(I)ccc1/N=C/[C@@H]1C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O 408743383 WEZVFULRPJSOMY-SCDDIDHTSA-N 542.196 4.129 30 40 KIEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(I)c(O)c(OCC)c2)C1=O 409051731 DVMUJJKKYNXTBT-ATVHPVEESA-N 565.385 4.257 30 40 KIEB O=C1[C@@H]2C3c4ccccc4C(/C=N/N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)(c4ccccc43)[C@@H]2C(=O)N1Cc1ccccc1 409142688 BINZGENIEDSBFP-VBDLDHCOSA-N 553.618 4.026 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)C(=O)O)c([N+](=O)[O-])c1 1531245313 ZTJPOPFRTNPWRK-SWPGBWKJSA-N 517.336 4.315 30 40 KIEB Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(c3ccc(F)cc3)CC2)cc1 2376093 PBEJJHLJQLRGQP-VWLOTQADSA-N 501.587 4.443 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(CC)CC)cc1 20291446 YUJDTLUMNXOFFU-AREMUKBSSA-N 506.599 4.333 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)c(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(OC)c1 408940874 CMFFBLLCNXIRHN-YVTKUGIUSA-N 806.523 4.429 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccccc2C#N)c(Br)c1 408946314 INNMIGLSIWAZNP-KOMPRGEESA-N 678.540 4.420 30 40 KIEB CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3ccc(OCC#N)cc3)c2=O)=N1 409033378 FEMLGCDBPBWSAI-XSZPGNIMSA-N 596.503 4.252 30 40 KIEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1Cl 409049306 YYNPJEJXVXHZNO-FBHQFGEZSA-N 527.429 4.117 30 40 KIEB CCn1c(Sc2ccc([N+](=O)[O-])cc2/C=N/NS(=O)(=O)c2ccc(C)cc2)nnc1-c1ccncc1 409189737 SDOYWDPHQCUHSC-MFKUBSTISA-N 523.600 4.040 30 40 KIEB CCOC(=O)COc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409292970 GFSQIGQAYBAUOQ-UHFFFAOYSA-N 531.363 4.189 30 40 KIEB CCOc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O 1531214936 DGIKMGAVYWOOSC-OFAQJKEFSA-N 561.389 4.498 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OC(C)=O)c([N+](=O)[O-])c1 1531340495 DERGSNCLGBSOEF-ZFILKEQLSA-N 517.336 4.397 30 40 KIEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccc(C)o3)cc2)c1 8740470 HCHZBKYJEXRUHF-MHZLTWQESA-N 516.594 4.386 30 40 KIEB CC(C)CC[C@@H](C)N1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\c1ccc(S(=O)(=O)N2CCOCC2)cc1 97982129 RAFORNYXYDPQNO-YXUUDNDMSA-N 572.753 4.493 30 40 KIEB Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc([N+](=O)[O-])c1 102169161 DSVBOLCXQFTSDD-CZNAVJSXSA-N 537.613 4.082 30 40 KIEB CN(C)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 102875739 VMDKNQKCZFECLS-IUKMQXEJSA-N 533.650 4.251 30 40 KIEB Fc1ccc(Nc2nc(N/N=C/c3ccc(-c4ccc(-n5cnnn5)cc4)o3)nc(N3CCCCC3)n2)cc1 103785560 MQYSONOSDIKCHN-LQKURTRISA-N 525.552 4.426 30 40 KIEB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccccc3C#N)c(OC)c2)C1=O 409228994 IFWGPTAYQUDNBE-ZVHZXABRSA-N 510.550 4.240 30 40 KIEB CCNC(=S)N/N=C/c1cc(I)c(OCc2ccc(F)cc2)c(I)c1 409372269 JSTCKCURIXHCKG-LSFURLLWSA-N 583.208 4.432 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCc1ccc(C(=O)O)cc1 409406511 QXQZJAOMUWZJMK-YHDSQAASSA-N 539.382 4.266 30 40 KIEB C=C(CC[C@H](O)[C@]1(C)CC[C@H](C(C)(C)O[C@@H]2O[C@H](COC)[C@H](O)[C@H](O)[C@@H]2NC(C)=O)O1)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@H]1O[C@@H](C(C)(C)O)CC[C@@]21C 1772591053 CHGRKVAQCNAAPU-PSWGSVDJSA-N 709.962 4.166 30 40 KIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccccc2OC)cc1 9177563 QCVWIJOOMVSZMF-FQEVSTJZSA-N 508.552 4.428 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 9177922 CRVMECONHQQNDP-HXUWFJFHSA-N 508.552 4.428 30 40 KIEB Cc1cccc(NC(=O)/C(C#N)=c2\s/c(=C/c3ccccc3OC(C)C)c(=O)n2-c2ccccc2C)c1 9190908 GIFAQXQLXIQEOR-UGLHAUBZSA-N 509.631 4.445 30 40 KIEB C=CCNC(=S)N1CCN([C@H]2c3cccc4cccc(c34)[C@@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1 20057151 KGGARYKKQPKCEC-DQEYMECFSA-N 527.115 4.246 30 40 KIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2O)[C@H]1c1cc(OC)c(OC)c(OC)c1 101162850 ULUDWUJVLHCAHK-HSZRJFAPSA-N 577.472 4.491 30 40 KIEB CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1OCC 102591319 QCNOOUDBLWIRNH-CJJGVWJISA-N 524.614 4.019 30 40 KIEB COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 102868730 LEAWRFSQHSPZTJ-SBXHHDGASA-N 558.568 4.489 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(Br)cc1F 103724519 GZNMLIJSUMXVOQ-UHFFFAOYSA-N 564.437 4.044 30 40 KIEB C=CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(N(C)C)cc1)C(C(=O)OCC)=C(C)N=2 408928238 YASTYSGSIWEFIC-QKSFETHESA-N 582.520 4.192 30 40 KIEB C=CCc1cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccc([N+](=O)[O-])cc1 408944510 GQXOAWJATOZDJV-FCBIFXJOSA-N 659.696 4.423 30 40 KIEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(OC)c(OCC(=O)OC)cc2Br)C1=O 409004989 CQRUEUIAMLSBAP-JAIQZWGSSA-N 590.448 4.179 30 40 KIEB COc1cc(Cl)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c1OCC(N)=O 409283645 SCXFUGSMUXAZRM-UHFFFAOYSA-N 532.940 4.227 30 40 KIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCc1ccc(C(=O)O)cc1 409353458 LHNJDTBSRYKASC-UHFFFAOYSA-N 538.354 4.423 30 40 KIEB COc1ccccc1OCCN(C)C(=O)c1csc(Nc2cccc([C@@H]3CCCN(CC#N)C3)n2)n1 585295100 ZYUVJQBFVSABRS-LJQANCHMSA-N 506.632 4.144 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)OCC)c(OC)c1 1531332209 NZCJHWPRHXEXOR-MZJWZYIUSA-N 546.418 4.343 30 40 KIEB COc1ccc(CCNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(c3ccc(F)cc3)CC2)cc1OC 98000035 VNSUVQOWLGIPTI-DEOSSOPVSA-N 554.626 4.079 30 40 KIEB Cc1ccc(S(=O)(=O)OCC23C4(COS(=O)(=O)c5ccc(C)cc5)[C@@]56C=C[C@]2(CC[C@@]32C=C[C@@]4(CC5)O2)O6)cc1 104044080 GJAVEZAWDFXNIQ-QHNOGPKKSA-N 582.696 4.130 30 40 KIEB CC[C@]12CN3CCc4c([nH]c5ccccc45)[C@](C(=O)OC)(c4cc5c(cc4OC)N(C)[C@H]4[C@@]56CCN5CC=C[C@](CC)([C@H]56)[C@@H](OC(C)=O)[C@@]4(O)C(=O)OC)C[C@@H](C3)[C@H]1O2 253701719 LPGWZGMPDKDHEP-VPWNIPKNSA-N 808.973 4.007 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(C(C)C)cc4)c(=O)n32)cc1 408844953 JETLCWRXEVZHKP-KDSDTBODSA-N 502.636 4.487 30 40 KIEB COc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)c(OCC#N)c(OC)c3)S2)cc1[N+](=O)[O-] 408983481 CAQILNDDERGLAO-MFOYZWKCSA-N 519.333 4.168 30 40 KIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)Nc1cccc(F)c1 409343967 GDFZLARPJIPCDW-UHFFFAOYSA-N 510.909 4.193 30 40 KIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC(=O)OC(C)C 409352298 VDPNLXWENBVSQI-UHFFFAOYSA-N 538.782 4.129 30 40 KIEB C=CCc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(N)=O 1531155978 QAFMBLCMJPHOTO-NUJZUDFISA-N 541.446 4.330 30 40 KIEB C/C(=N\NS(=O)(=O)c1ccc(C)cc1)[C@@H](CN1CCOCC1)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 5824229 ILJMWWAUQNNSAA-HZNYNTJASA-N 575.687 4.242 30 40 KIEB COc1ccccc1N1CCN(C2=C(O)c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccc(C)cc2)CC1 9355012 PZIPCRPSYLBIAJ-GNVQSUKOSA-N 517.607 4.079 30 40 KIEB CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1 15837160 HXMIIGDBNXUJSX-DCFHFQCYSA-N 504.627 4.434 30 40 KIEB COCC/N=c1\scc(-c2cc(OC)c(OC)c(OC)c2)n1/N=C(\C)c1cc(OC)c(OC)c(OC)c1 15979390 FQNPNSCWIWDYAE-LIPLEYEFSA-N 531.631 4.088 30 40 KIEB NC[C@@H](O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 100237578 FJDPCGHZCSQAIH-SCSAIBSYSA-N 505.193 4.035 30 40 KIEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102175256 UDYOZXSIJFOYOY-UUALVTFQSA-N 506.643 4.482 30 40 KIEB C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)cc1[N+](=O)[O-] 408828766 VZAOLDMWCRVBQE-VLOXRPPESA-N 616.877 4.134 30 40 KIEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1 408907309 AXTKCLQNNDWJLZ-ODRZPYGQSA-N 564.663 4.346 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Cl)ccc1OCc1ccccc1 408957216 SKUXZAAPNWPEER-NJAOJLFESA-N 609.079 4.440 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc24)C(C(=O)OCC)=C(C)N=3)ccc1O 408998971 RACFUAHAIRKSPU-DBLMTGOPSA-N 540.641 4.394 30 40 KIEB CCOC(=O)COc1c(I)cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1OCC 409154726 OXEBURDOQUBVJO-HLHVZBCLSA-N 679.533 4.338 30 40 KIEB CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(I)c1OCc1ccccc1C#N 409168834 ULYZOUDPHNSFEC-VCHYOVAHSA-N 517.323 4.053 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)O)c([N+](=O)[O-])c1 409317529 UWOJMYUPFJZTQU-UHFFFAOYSA-N 537.754 4.409 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(N)=O)c(I)c1 409330402 ACWKOLICPQWJCB-UHFFFAOYSA-N 709.120 4.457 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1[C@H](C)NC(=O)c1ccccc1C 409345666 MPSQBGLUNKQBHU-SFHVURJKSA-N 507.616 4.171 30 40 KIEB CCNC(=S)N/N=C/c1cc(I)c(OCc2ccccc2Cl)c(OC)c1 409372343 KGOUZORBPFNGBK-LSHDLFTRSA-N 503.793 4.350 30 40 KIEB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1OCC(=O)Nc1cccc(F)c1 409397970 AOOOOABHIDHNHY-QRVIBDJDSA-N 577.565 4.443 30 40 KIEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc3ccccc3c2)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1 15912450 JIGPYNFINRPTMC-WNMDNWPKSA-N 522.652 4.236 30 40 KIEB COc1ccc2[nH]cc(CCN/C(=N\C(=O)c3cc(OC)c(OC)c(OC)c3)Nc3nc(C)cc(C)n3)c2c1 100126659 ATLCMKPXQYHVLB-UHFFFAOYSA-N 532.601 4.050 30 40 KIEB COc1cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 100188049 AFSAOJBTQIPZRD-RAWMCFOBSA-N 592.338 4.278 30 40 KIEB COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)c(C(F)(F)F)c2)cc1OC 101316921 XMVGJLXAPITCIB-PFQUQDLLSA-N 548.992 4.220 30 40 KIEB CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C 239121292 JQXXHWHPUNPDRT-NJJKTQONSA-N 822.953 4.335 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 250278023 FLALYXWVVBRYGS-GJHJDQPQSA-N 599.381 4.174 30 40 KIEB COc1cc(/C=C2/SC(=Nc3cccc(I)c3)NC2=O)cc(I)c1OCC(=O)O 408749557 QOONTKUQVHJVBP-VIZOYTHASA-N 636.205 4.259 30 40 KIEB C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(C)cc1)C(C(=O)Nc1ccccc1)=C(C)N=2 408924421 IRPGJWRTROGNAV-QYTZQGLJSA-N 519.626 4.194 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)cc(Cl)c1Cl 408945105 HFPOAHPACFHIGR-IITXWPLKSA-N 571.845 4.167 30 40 KIEB C=CCN1C(=O)N/C(=C/c2cc(I)c(OCc3ccc(F)cc3)c(OCC)c2)C1=O 409132126 OVVSEYNVDVRCLW-WOJGMQOQSA-N 522.314 4.487 30 40 KIEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(I)c1O[C@H](C)C(=O)O 409288411 HDXGFJXAMJPJGU-LLVKDONJSA-N 600.207 4.205 30 40 KIEB Cc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(C)n1-c1ccc(OCC(=O)Nc2ccccc2)cc1 409351667 XJDLMQVCTPKHOS-UHFFFAOYSA-N 507.550 4.409 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1O[C@H](C)C(=O)O 1531342621 CJSMEJUKEDYXEL-RAJWWHQXSA-N 515.408 4.473 30 40 KIEB C#CCOc1cc(Br)c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OC 2142287 HQEVIRVWRXYQNO-JAIQZWGSSA-N 515.385 4.453 30 40 KIEB O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Br)cc3[N+](=O)[O-])C(=O)[C@@H]12 8425997 NDQQSCCFGCDACC-YCIYHOANSA-N 503.308 4.107 30 40 KIEB C[C@H]1CN(C(=O)c2cc(Cl)c3c(c2)OCCCO3)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1 13095975 MWYIUHXNBGDPCU-PYVZMHERSA-N 510.037 4.017 30 40 KIEB COc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O 19830789 DUPLURQYJYTWEE-BTYIYWSLSA-N 520.420 4.490 30 40 KIEB biogenic O=C1Nc2ccc(Br)cc2/C1=N/N=C/c1cc(Cl)cc(I)c1O 36617170 UJDGITMJGIESMC-KPSZGOFPSA-N 504.509 4.188 30 40 KIEB C/N=C1/S/C(=C\c2ccc(OCc3cccc([N+](=O)[O-])c3)c(I)c2)C(=O)N1C 59104178 IFYSSXFUDDESBK-PZDISWOBSA-N 509.325 4.310 30 40 KIEB Cc1cc(/C=N\Nc2ccccc2)c(C)n1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 96022396 HQFJHXGKLXZMAT-RRAHZORUSA-N 507.660 4.161 30 40 KIEB CCN(CC)S(=O)(=O)c1ccc(C)c(/N=C2/S[C@@H](CC(=O)Nc3c(C)cccc3C)C(=O)N2CCOC)c1 97982155 WEPOVBBRIDXCKW-JPUYLNEOSA-N 560.742 4.249 30 40 KIEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)c1 103020179 YYZOZHXSPKUGIK-UHFFFAOYSA-N 564.085 4.233 30 40 KIEB CC(=O)O[C@@H]1C[C@H](O)[C@@]2(C)[C@H](C[C@@H](OC(C)=O)[C@]3(C)[C@@H]2CC[C@]2(C)[C@@H](c4ccoc4)C(=O)[C@@H]4O[C@]432)C1(C)C 118917207 PVCLMZBWMWIHKX-XDULIWBSSA-N 528.642 4.187 30 40 KIEB biogenic,in-vitro COc1cc(OC)c(C2N(C(=O)C(F)(F)F)C=CN2C(=O)C(F)(F)F)cc1C1N(C(=O)C(F)(F)F)C=CN1C(=O)C(F)(F)F 150350303 DDNFAXAIEVVRRB-UHFFFAOYSA-N 658.352 4.234 30 40 KIEB C[C@@H]1O[C@H](O[C@H]2CC[C@]3(/C=N/CCc4ccc(F)cc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@@H]1O 253500027 UGHBHGHMKLPTQY-MDNROSAJSA-N 655.804 4.033 30 40 KIEB biogenic Clc1ccccc1COc1cccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)c1 408726957 NZFUIZZCTJFWPN-MTDXEUNCSA-N 508.026 4.377 30 40 KIEB COC(=O)C1=C(C)N/C(=C/c2ccc(CN(Cc3ccc(C)cc3)S(=O)(=O)c3ccc(C)cc3)o2)C1=O 408826631 IDDVMUCPJIFSLH-MFKUBSTISA-N 520.607 4.248 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1 408955332 UDWRTDNRJGSXRI-YDZHTSKRSA-N 570.554 4.486 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OC 409170608 VSSPISWALWYYCG-UNOMPAQXSA-N 515.385 4.453 30 40 KIEB CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(N)=O 409274142 BTAYBLAOAVNTNO-UHFFFAOYSA-N 521.799 4.081 30 40 KIEB Cc1ccc(COc2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2I)cc1 409405169 MUNWOCQGVNBCFL-YHDSQAASSA-N 512.347 4.320 30 40 KIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OCCC)cc2)cc1 20264746 IYSPNYOGTOPEBT-AREMUKBSSA-N 508.615 4.175 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC 96781208 PTASEEWHQNQHJC-RUZDIDTESA-N 505.571 4.358 30 40 KIEB COc1cc(OC)c(OC)cc1/C=c1/s/c(=C(/C#N)C(=O)Nc2ccccc2Cl)n(-c2ccc(C)c(C)c2)c1=O 102078177 BBLCUQBEJQTVEN-KNFWGSRDSA-N 576.074 4.337 30 40 KIEB C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1Br 408756126 XTOZVMHDYPXDOT-XNTDXEJSSA-N 518.161 4.198 30 40 KIEB C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc1OCC 408811592 NZHJJMHHNFFKDZ-CXUHLZMHSA-N 564.763 4.330 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(-c5cccc(C(=O)OC)c5)o4)c(=O)n32)cc1 408846142 OXYFDRFFJGQDEI-FHMSYZJOSA-N 584.650 4.410 30 40 KIEB CCOC(=O)[C@H](C)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC 409293899 JVOHLONSRZLIJV-LBPRGKRZSA-N 522.783 4.342 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@@H](C)C(=O)O)c([N+](=O)[O-])c1 409311157 DOVHRYUJQSOHPV-ZDUSSCGKSA-N 547.362 4.153 30 40 KIEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Br)c(OCc2ccccc2F)c([N+](=O)[O-])c1 409405518 HMCNULACSYDAAJ-WZBLMQSHSA-N 514.307 4.216 30 40 KIEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@H]3c2ccncc2)cc(OC)c1OC 22824146 PLCJNORXQXYSOH-RBZFPXEDSA-N 501.465 4.133 30 40 KIEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)N[C@H](CCSC)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 70698359 FRXNTGWAGPVGFD-QPJRYCJVSA-N 615.837 4.149 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC 97969492 NLDMRMHKKNXYDK-MMTVBGGISA-N 550.652 4.108 30 40 KIEB Oc1c(I)cc(I)cc1/C=N/c1ccc(CN2CCOCC2)cc1 100317449 LVHSOHSBVNPGMY-SRZZPIQSSA-N 548.162 4.184 30 40 KIEB Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101313196 OBPHIRNNNDCHGI-DCBVSXDUSA-N 511.438 4.049 30 40 KIEB COc1cc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3[nH]nc(O)c32)cc(I)c1O 102047985 PIBVJSMCVWVPNX-FVMDXXJSSA-N 535.363 4.454 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@H]2c2ccc(OC)c(OC)c2)nc1C 102883053 QSEXEGXKTHRLPR-YDJIHCHBSA-N 508.552 4.190 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCc3ccccc3C#N)c(=O)n2[C@@H]1c1cccs1 408765909 BTBVUOSRULVQDK-LMSRTUJASA-N 571.680 4.319 30 40 KIEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC 408806690 BFDORICIDBMWFP-OVCLIPMQSA-N 538.725 4.184 30 40 KIEB C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1I 408853896 ZHHCUXLUBGACLI-CXUHLZMHSA-N 626.188 4.191 30 40 KIEB C=CCOc1c(Br)cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1I 408954407 PLVCCFKARGTDFL-ADODYWCFSA-N 729.366 4.139 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1 408959299 ZCJPVILSCKISTD-QUXMXFGZSA-N 602.566 4.486 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 408990425 VTCJVNUHTVHBBY-FQWZWQHVSA-N 737.572 4.468 30 40 KIEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc([N+](=O)[O-])cc1OC 409080448 DJOWBOOLLZNNOH-ASZNLBCTSA-N 612.664 4.364 30 40 KIEB C=CCN1C(=O)N/C(=C/c2cc(I)c(OCc3cccc(C(=O)O)c3)c(OCC)c2)C1=O 409122627 AJPPDYAGLGVEQC-WOJGMQOQSA-N 548.333 4.046 30 40 KIEB C#CCOc1cc(Br)c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC 409303004 FREFKWPXGHWEDG-UHFFFAOYSA-N 505.166 4.133 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c(Br)c1 409321589 GYNMTQLLCKLEPE-LBPRGKRZSA-N 536.224 4.181 30 40 KIEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 1896615 OLHMFHCNJKDYHB-RISWYLRJSA-N 518.635 4.105 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)ccc1OCC 38200269 IQFZLJBFRIOZDP-ASSGYOTOSA-N 502.636 4.234 30 40 KIEB C[n+]1c(-c2ccc(/C=N\N3CCN(/N=C/c4ccc(-c5cn6ccsc6[n+]5C)cc4)CC3)cc2)cn2ccsc21 73258040 ARQGOPWWOWLLRE-QXLZFTBOSA-N 566.760 4.284 30 40 KIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 97954455 NZEAEQLWEJJKKV-DEOSSOPVSA-N 538.597 4.387 30 40 KIEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(I)cc1 102517499 PEPNYMNAJSSSRW-SELCWUDQSA-N 511.743 4.403 30 40 KIEB C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(C(C)C)cc1)C(C(=O)OCC)=C(C)N=2 107583671 DZACQXJZWAKEIO-FCYPAOMHSA-N 502.636 4.487 30 40 KIEB C=CCn1c(C)c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 208366592 AGRQPNMCHBXPLY-ASZNLBCTSA-N 557.672 4.265 30 40 KIEB Cc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c(C)n1-c1ccc(I)cc1 408592657 ZYMGFGMYHPOFAD-WKBLBQNHSA-N 511.363 4.086 30 40 KIEB O=S(=O)(N/N=C/c1cc(Br)c(OS(=O)(=O)c2ccccc2)c(Br)c1)c1ccccc1 408888447 VPEKAJGCBLWSAN-LPYMAVHISA-N 574.272 4.292 30 40 KIEB C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC 408921572 CSNNXCZOILCKTN-YMSBRDKKSA-N 662.933 4.465 30 40 KIEB C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)cc1OC 409080408 HVEPSCNIDWUDLQ-JGTYQCAFSA-N 631.932 4.243 30 40 KIEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)OC(C)C 409277283 BLPAKYFBYASAAD-UHFFFAOYSA-N 516.392 4.333 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC(=O)N1CCOCC1 409322651 LDFYEWBDLYKHNI-UHFFFAOYSA-N 606.315 4.384 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)ccc1O 409337510 WAHAZEQFARLSRT-ZNRKBWGRSA-N 582.678 4.387 30 40 KIEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)cc1 20219757 PZLGZEVASYNLJT-SANMLTNESA-N 508.615 4.172 30 40 KIEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(O)c(OC)c2)cc1C 102929340 RZGCCJVVRJJGDK-ONQGDUAMSA-N 538.641 4.032 30 40 KIEB C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 223083125 SLXNXOPRZFRXDH-MHZLTWQESA-N 554.112 4.044 30 40 KIEB C=CCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3cc(Cl)ccc3O2)s1 223146235 NQHQEHJXNMEQAF-SFHVURJKSA-N 539.060 4.073 30 40 KIEB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(OC)c(OCc3ccccc3C#N)cc2Br)C1=O 409221231 NARNLGAUIVPEFH-SSDVNMTOSA-N 591.418 4.448 30 40 KIEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)cc1O[C@@H](C)C(=O)O 409284368 UHFMCLQZKTYURG-NSHDSACASA-N 553.207 4.363 30 40 KIEB O=C(COc1c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cccc1[N+](=O)[O-])N1CCOCC1 409301329 ATLKOPYCRHOCIW-UHFFFAOYSA-N 581.507 4.110 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)OCC)c([N+](=O)[O-])c1 409304601 SCWNLWJJWRDVID-UHFFFAOYSA-N 551.781 4.497 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)OC 1531230511 WUBBUOHTNKSOEX-OPEKNORGSA-N 551.781 4.497 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCc2nc(Br)n[nH]2)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C 1547206001 XIDMNJAYZASKSV-ZLLLFYEHSA-N 689.903 4.192 30 40 KIEB biogenic COc1ccc(CCN2C(=O)[C@@](NC(=O)c3cccc(OC)c3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 2410092 JYFWCSCADRJRIJ-HHHXNRCGSA-N 530.543 4.463 30 40 KIEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccs1)c1ccc(OCc2ccccc2)cc1 9244148 VKYHLMYUJGWFAG-RUZDIDTESA-N 504.608 4.238 30 40 KIEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1OCC 9328702 VGVJKNMJFNYTNX-PLWHFILJSA-N 508.615 4.181 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc(Cl)c1OCC(=O)O 14408295 ATVIXOHYTHOODQ-LILHJQGLSA-N 516.937 4.038 30 40 KIEB CCC(=O)O[C@@]1(C(=O)SCF)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 88367429 WMWTYOKRWGGJOA-NBXWGUFKSA-N 500.579 4.430 30 40 KIEB COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1OC(=O)c1cccs1 113831327 DNXKDIFAHZANIO-WPWMEQJKSA-N 531.598 4.187 30 40 KIEB C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1cc(OC)c(OC)cc1Br)C(C(=O)OCC)=C(C)N=2 408770235 VBZDJKGFGQVYOM-ITIZVALFSA-N 599.503 4.143 30 40 KIEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 408869721 RGEOLQPVUOWNPH-FUWDEYRWSA-N 539.591 4.030 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 409007543 OXQYSNUMBQPLET-ZGOFBEGVSA-N 539.613 4.329 30 40 KIEB C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1C 409348803 SZYQIQNNAFSDAS-UHFFFAOYSA-N 500.422 4.196 30 40 KIEB C=CCOc1c(Br)cc(/C=C2/C(=O)NC(=S)N(c3cccc(OCC)c3)C2=O)cc1OC 6573618 MTYFOBGQRUTXLE-YVLHZVERSA-N 517.401 4.253 30 40 KIEB C=CCn1c(C)cc(C(=O)COC(=O)[C@@H](CC(C)C)NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1C 15981022 SLXTULMZUDTHJZ-OAQYLSRUSA-N 514.566 4.429 30 40 KIEB COc1ccc(CCNC(CCCN2C(=O)c3ccccc3C2=O)=C2C(=O)CC(C)(C)CC2=O)cc1OC 100157742 PRJANVFSHWSJTB-UHFFFAOYSA-N 518.610 4.125 30 40 KIEB COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)cc(OC)c1OC 102886319 NHSRSVMKVIRXHK-IUKMQXEJSA-N 517.534 4.106 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 408846358 MZCCDQBJJAJMSW-DBXPASCUSA-N 548.661 4.159 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Cl)cc(Cl)c1OC(C)C 408944053 GEDAJWSOSICGNQ-PJTJEKGNSA-N 595.480 4.301 30 40 KIEB COc1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(/C=N/N4C(=O)[C@H]5[C@H]6C=C[C@@H](CC6)[C@H]5C4=O)(c4ccccc43)[C@@H]2C1=O 409217321 BIHDWFJPPKPJJF-MFFPUARKSA-N 583.644 4.429 30 40 KIEB CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)O 409283410 RCGCBQJXRIULRP-UHFFFAOYSA-N 528.477 4.462 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1 409337293 XQUCNTYZHFWHCR-HNNXBMFYSA-N 651.312 4.463 30 40 KIEB C[C@H](C(=O)Oc1ccc([C@@H]2C3=C(N=C4C2=C(O)N(C)C(=O)N4C)c2ccccc2C3=O)cc1)N1C(=O)c2ccccc2C1=O 1261885 RPCRLTMKVRIATP-WAIKUNEKSA-N 588.576 4.147 30 40 KIEB O=C(O)CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@@H]1c1ccccc1[N+](=O)[O-] 9340015 CPXJGBZKXHXXLG-NHFXJNLRSA-N 517.332 4.424 30 40 KIEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2cccnc2)nc1C 16741328 SFNOOEAMZICSIC-LHSJRXKWSA-N 517.563 4.296 30 40 KIEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccc2c(c1)OCO2 70697041 YMTWRIKLOREEMP-FEZMQHRXSA-N 579.690 4.187 30 40 KIEB biogenic C=CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1 100974011 FHKXSUAAGNPJMD-XMFNYGHISA-N 523.430 4.314 30 40 KIEB C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 108259909 MDZFJFPAEYPQGZ-UHFFFAOYSA-N 520.442 4.483 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc(I)c1OCc1ccccc1 408722489 JMSZHQSEMWUTOX-WHVCCQFQSA-N 542.373 4.410 30 40 KIEB C=CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OC)c(OC)c1)C(C(=O)OCC)=C(C)N=2 408820287 VDPJFVPHVCLCMC-LWUPDDLQSA-N 599.503 4.143 30 40 KIEB C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccccc3)c(I)c2)C(=O)NC1=S 408903292 QJLZPPZYDYIHGC-OQLLNIDSSA-N 630.245 4.288 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 408983652 GXMZYAMMCWWDCS-LBLGWMPZSA-N 595.677 4.245 30 40 KIEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1I 409037429 NOJVRMVAPUMBRJ-SUAMDDGLSA-N 672.541 4.211 30 40 KIEB C#CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(Cc2ccc(OCCC)c(OC)c2)C1=O 409136296 YILLGFNUJJBMOD-LDADJPATSA-N 517.365 4.465 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)O)c(OC)c1 409330610 BUYDXZNZXHTCAA-KBPBESRZSA-N 502.365 4.415 30 40 KIEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1cccc(F)c1 409364519 XIYCLXUIPHDDGB-UHFFFAOYSA-N 513.279 4.373 30 40 KIEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc(I)c(OCC(N)=O)c(I)c1 1531169786 DRWSRUNHXKJXDM-WMDMUMDLSA-N 709.120 4.412 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1OCC(=O)OC 1531250028 ZOXXVJWYZNBOFT-VULFUBBASA-N 515.408 4.002 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCC(=O)Nc2ccccn2)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C 1547205818 LXDITFPRTQMXSZ-LURPTGHASA-N 664.067 4.145 30 40 KIEB biogenic C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@]23C(=O)N(CCCC)c2ccccc23)cc1 24147194 BMKUDLKQOXKDAA-SSEXGKCCSA-N 517.626 4.082 30 40 KIEB COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@@H]1CCCO1)[C@@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1 97939725 GPLUZJYGARNLRQ-FJZVYHFZSA-N 564.591 4.401 30 40 KIEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC 97967200 CKAJNDRICDBQIM-PIIWDFAUSA-N 550.652 4.108 30 40 KIEB N#C/C(C(=O)NCc1ccco1)=c1/s/c(=C/c2ccc(-c3ccc([N+](=O)[O-])c(Cl)c3)o2)c(=O)n1-c1ccccc1 102455561 LTHJONOQUBKJPB-LBCIJTHISA-N 572.986 4.133 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@H]2c2ccc(O)cc2)nc1C 102524731 LQLRWLRZCBGAFF-YDJIHCHBSA-N 508.552 4.277 30 40 KIEB CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1 150387304 XCEGUTWMPWMSTK-HPRFQDQJSA-N 810.943 4.319 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccccc2Cl)cc1 408954291 PJBWQKAZPDOHQR-KJKYMQMDSA-N 609.079 4.440 30 40 KIEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1Br 409039894 XIEYZEZVYIJPOW-SUAMDDGLSA-N 625.541 4.369 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Br)c1OCC 409410052 YJIUIRNVQIMNPX-LWWSYDQCSA-N 512.198 4.150 30 40 KIEB COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cc(OC)c5c(c3)OCO5)CC(=O)O4)C2=O)cc1OC 604404007 HVMHEVDNNWVJMA-INLLTYMYSA-N 502.475 4.498 30 40 KIEB biogenic C=CCn1c(CNc2ccc(I)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1 2742454 BYJXUQIGVHRMTL-UHFFFAOYSA-N 535.411 4.420 30 40 KIEB C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(N(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 8443341 XMXBVVDZGBQIME-ZMIGGIFCSA-N 612.546 4.200 30 40 KIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2O)[C@@H]1c1cc(OC)c(OC)c(OC)c1 20310723 ZJUWIIANPCAFRR-DEOSSOPVSA-N 512.603 4.037 30 40 KIEB C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)C[C@H](OC(=O)[C@H](C)[C@H](C)O)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C 28899998 FMPIEMVVEJGMCY-YYURHUSPSA-N 562.700 4.449 30 40 KIEB biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(OC)c1OC 100674221 PPLKOLYWIALUMK-BYXVTNLJSA-N 549.620 4.426 30 40 KIEB C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O 103504405 KYVBPOCHLLUYJX-DLBLZJNESA-N 539.053 4.285 30 40 KIEB C[C@@H](CC(=O)C[C@@H](C)C(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O 257478606 LWPLEHFGBRFRKI-QPZURSCOSA-N 516.675 4.132 30 40 KIEB endogenous,in-man C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc(OCC)c1OCC(=O)OCC 409369254 AIALFEHYKILMMZ-PXLXIMEGSA-N 522.623 4.149 30 40 KIEB C=CCc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(OCC)c1OCC(=O)Nc1ccccc1F 409409826 XOLXCVJPRSSQBL-JWGURIENSA-N 515.541 4.432 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1cc3ccccc3nc1O)C2=O 524731634 FQSFJXFEEBEVSS-UKDVYOIMSA-N 534.952 4.092 30 40 KIEB biogenic C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3sc4c(c3C(=O)OCC)CCCC4)nnc12 3292384 SJBBMPXPKKPPJL-UHFFFAOYSA-N 523.640 4.078 30 40 KIEB COc1cc(/C=c2/sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc24)C(C(C)=O)=C(C)N=3)cc(OC)c1OC 8425792 ZXLQDMLMYHVUQG-LMVGNEGFSA-N 544.629 4.012 30 40 KIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cc(OC)c(OC)c(OC)c1 20132885 ULQPTCIUYFFTJE-XMMPIXPASA-N 508.571 4.379 30 40 KIEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 32635360 AIRYRLCNRDRNGS-ZKACAFABSA-N 505.832 4.327 30 40 KIEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1[C@@H](C)NC(=O)c1ccccc1F 33872549 IVRWXKMDEJSNSY-CYBMUJFWSA-N 518.958 4.387 30 40 KIEB C=CCOc1c(I)cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC 59484748 ISVUAFHTNRWKFN-ZVHZXABRSA-N 503.340 4.413 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2cc(OC)ccc2OC)nc1C 102529653 OPTKIKCEHMTCBC-MRJHHRETSA-N 538.578 4.199 30 40 KIEB C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 118921745 LVCHBVZMKQKTID-FWCMTNNJSA-N 593.721 4.043 30 40 KIEB COc1cccc([C@@H]2N=C(N)N=C(SCC(=O)Nc3ccc(Cc4ccc(NC(=O)CSC5=NC(N)=N[C@H](c6cccc(OC)c6OC)N5)cc4C#N)c(C#N)c3)N2)c1OC 150482496 BWKIZIYASXNJDL-JXLNJXQWSA-N 860.983 4.344 30 40 KIEB C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(C)N=3)cc1Br 408752945 MLRGZAYOVHJIDA-CNSVBDKNSA-N 604.320 4.498 30 40 KIEB C#CCOc1c(I)cc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(C)cc1)C(C(=O)OCC)=C(C)N=2 408829790 NGMCJAGTJSWXCG-VZIOXZNFSA-N 677.358 4.486 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)cc(OC)c1OCc1ccc(C#N)cc1 408948991 LFXPOCYDSIZTKF-COVLJQAWSA-N 755.566 4.271 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)c(OC(C)C)c(OCC)c1 408957866 UKMJRDKJIOPZRU-JOAPEWEFSA-N 649.539 4.156 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)ccc1OCc1ccc(Br)cc1 409035066 IVMHCBCQKUCJCV-VSYLQIPZSA-N 507.384 4.424 30 40 KIEB CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc(Br)c1OCC(=O)OC 409161260 ZWWQEGIACRFNHZ-LUVROZRPSA-N 618.506 4.106 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@H](C)C(=O)OC)c(OC)c1 409288052 CEOLPBPHRVMJPK-GFCCVEGCSA-N 522.783 4.206 30 40 KIEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)c(I)c1 409291858 CBNNWSVFIWFBQX-UHFFFAOYSA-N 570.181 4.233 30 40 KIEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCCC)c2)nnc1[C@H](C)NC(=O)c1ccccc1 409366216 ZUEYEKUCPGFFKK-SFHVURJKSA-N 507.616 4.253 30 40 KIEB O=C(COc1ccc2ccccc2c1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O)N1CCOCC1 409403838 NDLVOBGMRLTFMY-UHFFFAOYSA-N 518.573 4.337 30 40 KIEB Cc1cc2cc3c(cc2nc1SCC(=O)N=C1C=CC(=[S@](=O)(O)NC2CCCCC2)C=C1)OCCO3 409415972 YBGGJGNEBVYQHG-UHFFFAOYSA-N 527.668 4.267 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(OC)c1OCC(N)=O 1531268624 OMMJDZKOPIWVID-FVXKHRDXSA-N 521.799 4.081 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)O)c(OC)c1 1531282403 SWFGPHZOMUTHLT-BTIIEKFUSA-N 518.364 4.035 30 40 KIEB N#Cc1cnn2ccn([C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@@H]3OC(=O)c3ccccc3)c12 5759973 UAJUKYWXZLZMBD-CITHKVLSSA-N 576.565 4.213 30 40 KIEB CCCC[C@H]1S/C(=N/N=C/c2ccc(OS(=O)(=O)c3ccc(I)cc3)cc2)NC1=O 6343394 BTWADMWLGLTXFO-MNOULKQQSA-N 557.435 4.171 30 40 KIEB C=C(C)Cc1c(OCC(=O)NCCCn2ccnc2)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13 8791918 MYKBXHGPNOJUAZ-UHFFFAOYSA-N 505.578 4.492 30 40 KIEB biogenic CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)ccc1O 9424266 ZMNUEKZSEZESGR-SANMLTNESA-N 501.535 4.383 30 40 KIEB COc1cc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2 408725787 HUBCZDWXOZJFGN-FMFFXOCNSA-N 583.693 4.450 30 40 KIEB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(/C=N/c3ccc(S(N)(=O)=O)cc3)o2)cc1 408827143 KIDSDCOMGISFEG-OGLMXYFKSA-N 523.636 4.377 30 40 KIEB COc1ccc(OCCN(C)C(=O)c2csc(Nc3cccc(C4CCN(CC#N)CC4)n3)n2)cc1 585292776 ANWUOCHOEYYJJK-UHFFFAOYSA-N 506.632 4.144 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 8779212 LVBPRTFAMBCYHC-SANMLTNESA-N 508.615 4.173 30 40 KIEB COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CO/N=C1\C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 70700414 OPANMDJNUGRZNI-VMLQHILMSA-N 595.693 4.363 30 40 KIEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\s/c(=C(/C#N)C(=O)C(C)(C)C)n(-c3cccc(S(=O)(=O)N(C)C)c3)c2=O)cc1OC 97981694 AEPUSTICMYFYOH-YKAKKIKASA-N 697.839 4.137 30 40 KIEB Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)Cc2ccc(F)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21 101313189 OBPHIRNNNDCHGI-JLELSEFFSA-N 511.438 4.049 30 40 KIEB C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1)S(C)(=O)=O 105145401 LQVOEJOPWIIXCW-UHFFFAOYSA-N 564.483 4.454 30 40 KIEB N#Cc1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nsc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 195814627 HMUGSHXJLUFDCJ-UHFFFAOYSA-N 620.563 4.109 30 40 KIEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1I 408787275 WHKRDVWCDWTHNA-GZTJUZNOSA-N 502.308 4.139 30 40 KIEB C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OCC 409084191 BVYGYRIOZBYAGQ-RGFRMHDHSA-N 624.159 4.185 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O[C@H](C)C(=O)OC 409325461 YUXRWGOYHOSPGX-CQSZACIVSA-N 531.363 4.232 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCC(=O)Nc3ccc(F)c(F)c3F)C[C@H]1C)C2=O 604404044 ACWRFOCKQYFGED-NDHGSNPTSA-N 538.906 4.200 30 40 KIEB biogenic CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@H]1c1cccc(OC)c1OC 8988087 BPSKSVVSQFDBCP-ZHHPLPSFSA-N 508.571 4.222 30 40 KIEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 32507558 GAQAVGLCWOMCDH-CFCAOHIFSA-N 504.939 4.083 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(Br)cc1C 103723748 VJRYCHISBFVFPH-UHFFFAOYSA-N 560.474 4.213 30 40 KIEB O=C(O)COc1ccc(/C=C2/SC(=Nc3cccc(I)c3)NC2=O)cc1Br 408750279 ZDCHCAHDTRSRHV-VIZOYTHASA-N 559.179 4.409 30 40 KIEB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(I)c(OCc3ccccc3C#N)c(OC)c2)C1=O 409098644 QYIWSQJJZZKDPD-UZPSYVQNSA-N 578.384 4.348 30 40 KIEB COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Br 409300537 ZOJQHGXEGFBOAR-LLVKDONJSA-N 523.181 4.052 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)NCCc1ccccc1 409353434 KVRJZXZJDFHBSR-UHFFFAOYSA-N 504.443 4.152 30 40 KIEB CCOC(=O)COc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 1531128519 XTRAAJKXVLFWML-ROTLSHHCSA-N 531.363 4.189 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1O[C@@H](C)C(=O)OC 1531347733 UISBPKWCGULSHA-NEKUXBLUSA-N 531.363 4.403 30 40 KIEB CC1=C(C)[C@H](O)[C@@H]2C=CC[C@@H](C)[C@H]3C(C)=C(O)C(=O)[C@H]3CC(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]13 1775964059 PRTGSLLKDHOTJT-OUDFFJMPSA-N 528.649 4.341 30 40 KIEB biogenic,in-vitro COc1ccc(NC(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)c(OC)c1 887879 JWLNNWVYFGJEDZ-UHFFFAOYSA-N 501.568 4.466 30 40 KIEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(Cl)c2)[C@H]1c1ccc([N+](=O)[O-])cc1 9042950 QTLYTMWHEVZPTA-HOGKFDNTSA-N 501.967 4.410 30 40 KIEB CSCC[C@@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 12875780 VFSWERFCRWAENE-KJVUVMTBSA-N 506.709 4.395 30 40 KIEB Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccccc4)c4c(c3C#N)CC(C)(C)OC4)CC2)cc1 20814062 HMBSTPFLXKVCTM-UHFFFAOYSA-N 502.640 4.291 30 40 KIEB COc1cc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)ccc1OCC(=O)N1C[C@@H](C)O[C@H](C)C1 25395121 WXCOGAVJXUNRAV-BEFFQASYSA-N 500.905 4.223 30 40 KIEB CCOc1c(I)cc(/C=N/N2C(=O)c3cccc4cccc(c34)C2=O)cc1OC 59484483 UJOVGJVAZWVRGE-WYMPLXKRSA-N 500.292 4.482 30 40 KIEB O=C1C(N2CCOCC2)=C(Cl)/C(=N/S(=O)(=O)c2ccc(Cl)cc2)C(Cl)(Cl)C1(Cl)Cl 100072353 BFHNPLQZUXSPSD-QRVIBDJDSA-N 541.067 4.183 30 40 KIEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1OC 100250845 MVHJVOAHOTZEGM-SJJVXOANSA-N 581.090 4.260 30 40 KIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cc(Br)c(O)c(OC)c1 102539431 QHZIPCAVVYSWFA-JEFHYQBXSA-N 559.457 4.250 30 40 KIEB COc1ccc(Br)cc1/C=N/Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)O 102980652 IJZBBYPTPTZGAB-FSJBWODESA-N 549.359 4.311 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@@H]1c1ccccc1OC 105516273 PHOLGLLOCFHBNK-NULZLWRNSA-N 565.651 4.258 30 40 KIEB C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OC)=C(C)N=3)cc1OC 408751779 BMSKREIPKRXLLN-VLOXRPPESA-N 589.895 4.398 30 40 KIEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc1OC 408802734 GROVPLDLFRUXMS-OVCLIPMQSA-N 552.752 4.493 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 408855190 AGKCICLINSUFKK-JLHDDXNDSA-N 578.694 4.315 30 40 KIEB CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(s/c(=C\c3cn(CC#N)c4ccccc34)c2=O)=N1 408920761 LGBLMQGKRZOKIW-CMISJSSVSA-N 540.645 4.065 30 40 KIEB O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)SC2=Nc2ccccc2)cc1 409231330 JVTKOVZSJCLVEB-QBNDNUHPSA-N 557.628 4.427 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O[C@@H](C)C(=O)OC 409306113 YMZROYAIKHJGTN-KBPBESRZSA-N 531.363 4.403 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCC(=O)N1CCOCC1 409324648 VJDVXAVWKVXFCE-MRXNPFEDSA-N 591.890 4.454 30 40 KIEB C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@@H](C)NC(=O)c1ccccc1 409347686 QLSLHEIBMNIBPZ-MRXNPFEDSA-N 506.657 4.498 30 40 KIEB CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2CCCCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCC1 888084605 HNDXPZPJZGTJLJ-ZGLZXLCOSA-N 734.032 4.183 30 40 KIEB CCOC(=O)COc1ccc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531296785 XBFRDHRFWFGTPB-DSKMXOTJSA-N 531.363 4.405 30 40 KIEB COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(I)c1OCC(=O)NCc1ccccc1 671678 QAKVSJVVVTYYIB-UHFFFAOYSA-N 553.352 4.458 30 40 KIEB CC(C)(C)OC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1N=NC2=CC=CC(=O)[C@H]21 15721642 GVIHTTUDGOKSAO-NOZRDPDXSA-N 516.554 4.241 30 40 KIEB Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2Cl)cc1 32507640 RKIAFGUGPLXWPR-OLRZEJHZSA-N 513.866 4.255 30 40 KIEB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N=C(c3ccc(N(C)C)cc3)c3ccc(N(C)C)cc3)c2)C[C@H](C)O1 97984904 IWRXORYKFRPGBO-VXKWHMMOSA-N 548.709 4.294 30 40 KIEB CCOC(=O)c1sc(N/C=C2\C(=O)N(c3ccc(I)cc3)N=C2C)c(C#N)c1C 100207802 GWIDOVVSBKLOGL-YBEGLDIGSA-N 520.352 4.428 30 40 KIEB C=CCn1/c(=N/C(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2cc(S(N)(=O)=O)ccc21 100874718 RAKWBLAYWBPMKH-WCTVFOPTSA-N 500.605 4.493 30 40 KIEB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)Cc2ccccc2)cc1OC 226011030 XUEVGHSOARBMCQ-UHFFFAOYSA-N 505.596 4.089 30 40 KIEB Oc1c(Br)cc(/C=N\N=c2[nH]c3nonc3[nH]c2=Nc2ccc(Br)cc2)cc1Br 408720627 AOXVGTXEGDXYKG-YXSASFKJSA-N 584.026 4.039 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccccc4C#N)c3)c(=O)n2[C@@H]1c1ccc(F)cc1 408815745 UJZJKMNELDUQHP-PRLWALMFSA-N 553.615 4.388 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCc2ccc3c(c2)OCO3)c(OC)c1 408956015 RCGWLOGMVBETNL-JZPBXMDBSA-N 683.114 4.177 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1 408957930 USQRBAVVLXGOHN-GRNVDEMVSA-N 658.462 4.138 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(/N=N/c2ccccc2)ccc1O 408958950 XODMWIWFSSKDCI-HXTDSANSSA-N 588.621 4.328 30 40 KIEB CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)ccc1O[C@H](C)C(=O)O 409275068 HSKZYSJHMGFSFV-CQSZACIVSA-N 502.365 4.415 30 40 KIEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1 409277965 CHMNVDVAHANWNS-UHFFFAOYSA-N 637.285 4.073 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O 409300585 ZZWKFNCPKMAGJV-JTQLQIEISA-N 568.178 4.126 30 40 KIEB COC(=O)[C@@H](C)Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409405198 NFIWSDUWIGDNPN-OAHLLOKOSA-N 506.902 4.448 30 40 KIEB COc1cc(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCC(=O)Nc1ccc(Cl)cc1 409407296 SZTVQUJANVWPBQ-GKHNXXNSSA-N 558.816 4.270 30 40 KIEB COc1ccc(-c2cc(-c3ccccc3)nc(SCc3nc(N)nc(N4CCOCC4)n3)c2C#N)cc1 718867 GYMDBUCAWUPVHO-UHFFFAOYSA-N 511.611 4.192 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 2731833 VOJKMOXVLAGJIR-CLYVBNDRSA-N 537.609 4.272 30 40 KIEB Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(O)cc1 9272989 ONNQBXSLLZVFJW-NDEPHWFRSA-N 528.605 4.190 30 40 KIEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@H]3c2ccccn2)cc(OC)c1OC 22824175 XFCDMOCZOBPPII-ODXCJYRJSA-N 501.465 4.133 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 33834210 FMAAISCTKGNZTE-OQRIRGNISA-N 519.594 4.450 30 40 KIEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(O)cc1 70691941 JNMJRVOWJVRALJ-MXCDKWNYSA-N 565.707 4.206 30 40 KIEB biogenic CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 101312328 NPZVQTIBWLMENX-JREIPVMGSA-N 594.553 4.187 30 40 KIEB C=CCOc1c(Br)cc([C@@H]2[C@H](C)N[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1Br 408568821 USXJCPMCCGRCDZ-IOLVHUCKSA-N 537.208 4.345 30 40 KIEB O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3Br)C(=O)[C@@H]12 408729364 ZEKDZKBKJXAKEP-YCIYHOANSA-N 503.308 4.107 30 40 KIEB CCOc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc(I)c1OCC(=O)O 409065738 MMISQDSORDOQBC-UHFFFAOYSA-N 609.413 4.041 30 40 KIEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OCC(N)=O 409298383 MYKGOOKZBJGVRD-UHFFFAOYSA-N 617.092 4.137 30 40 KIEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCc1cccc(C(=O)O)c1 409346300 MHEUWXHHTBYTBG-UHFFFAOYSA-N 524.327 4.033 30 40 KIEB CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CC(C)C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 12873122 GVDSFIDVXKSALL-JRVKUMLJSA-N 516.679 4.257 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@H]1c1ccccc1OC 17166781 ZWLWMIMAYKQTEE-OUIFVKKZSA-N 519.594 4.418 30 40 KIEB CCOC(=O)c1c(CN2CCN(CC#N)CC2)n(-c2ccccc2)c2cc(Br)c(OC)cc12 19817681 QVGLIRWCSHRFFD-UHFFFAOYSA-N 511.420 4.219 30 40 KIEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(Br)cc1 102542720 FIAIPFIRZWRURR-IAMBOQNYSA-N 546.462 4.334 30 40 KIEB CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)ccc1OCCC(C)C 102894634 YBSZJVYMDJIIHX-CZNAVJSXSA-N 525.598 4.350 30 40 KIEB C#CCOc1c(I)cc(I)cc1/C=c1\sc2n(c1=O)[C@@H](c1cccs1)C(C(=O)OCC)=C(C)N=2 408767980 HMCOVCVGCVEYFJ-OLROSQPISA-N 716.360 4.081 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCc4ccccc4C#N)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409040733 UEWBSPIEOONUPW-PNUVFATHSA-N 667.740 4.199 30 40 KIEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12 409096933 HAMYDQYUZIXXBK-CFEDROAVSA-N 596.709 4.176 30 40 KIEB C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)N(CC)CC)=C(C)N=3)c1 409101861 ZDBHWHFGXJQHCE-QXHVWWCLSA-N 522.070 4.322 30 40 KIEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc([N+](=O)[O-])ccc3O[C@@H](C)C(=O)O)cc12 409296955 JNCOEEYBTUMZKF-HNNXBMFYSA-N 528.477 4.461 30 40 KIEB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc([N+](=O)[O-])c3OCc3ccccc3C#N)C2=O)o1 409402573 WXMMCCJOVIDGME-OCKHKDLRSA-N 536.884 4.171 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCc2c[nH]nc2C)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C 1547139366 OMJASCBFVNSNRY-GYWMCOKGSA-N 624.046 4.343 30 40 KIEB biogenic C#CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)cc(Br)cc1OC 8454184 UYGRJNLLJMKKOO-QCHPHUCNSA-N 601.906 4.235 30 40 KIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@]23C(=O)N(CCCC)c2ccccc23)cc1 9557118 PWDFBKOIKXVQII-GDLZYMKVSA-N 504.583 4.167 30 40 KIEB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCN(Cc3ccccc3)C4)cc2)C[C@H](C)O1 97963472 STUYVSFBUQKXOL-PMACEKPBSA-N 550.706 4.228 30 40 KIEB C#CCOc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@H](c1ccc(F)cc1)C(C(=O)OCC)=C(C)N=2 100305356 PRRCKZVJBVZWLG-ABBNRAPFSA-N 526.589 4.103 30 40 KIEB C=CCn1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 208394414 ALIMPWLXGVNSJY-GJFKPFFXSA-N 501.583 4.078 30 40 KIEB C=CCSc1nnc(NC(=O)[C@@H](C)N(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)s1 223667467 WJLUSVQSYFTOSL-SECBINFHSA-N 500.977 4.282 30 40 KIEB CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=C3\C(=O)C(C(=O)OC)=C(C)N3c3cc(C)cc(C)c3)o2)cc1 408830638 NYGUOOMWLNKGNM-WGOQTCKBSA-N 585.613 4.205 30 40 KIEB C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OC 408932239 BQRKJOMOBMSUID-RVEICJNFSA-N 629.529 4.151 30 40 KIEB C=CCOc1c(I)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1I 409211701 NXFMZFYRXJOYOU-LICLKQGHSA-N 647.182 4.131 30 40 KIEB C=CCOc1c(I)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1OCC 409235715 DDGWOAXQYWNFIT-DEDYPNTBSA-N 575.403 4.349 30 40 KIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1 409340984 CWNNOPLZXSCSLA-UHFFFAOYSA-N 551.397 4.471 30 40 KIEB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(C)n(-c4sc5c(c4C#N)CCCC5)c3C)C2=O)o1 409400305 OBOWSQFQLMOIMA-JAIQZWGSSA-N 504.568 4.379 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1cccc(OC)c1 4641104 SBRDVWVGTPALPR-DNRSQYFGSA-N 519.594 4.418 30 40 KIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2OC)cc1Cl 9184973 LFRHWTKOHCFSKD-JOCHJYFZSA-N 502.995 4.286 30 40 KIEB Cc1cccc(C)c1N1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 101310057 HGABQRYPHXDGDI-DEPWVTDASA-N 543.711 4.041 30 40 KIEB COc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 102728215 QAMZNPHYXDGKTG-MIOXIQPJSA-N 542.632 4.337 30 40 KIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)cc1 102931415 QWSKGENOTPSIQY-CZNAVJSXSA-N 508.615 4.017 30 40 KIEB C=CCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(C)cc2Br)cc2cc(Br)ccc21 408577483 PBUWSNZVEKMNNC-UHFFFAOYSA-N 534.208 4.099 30 40 KIEB CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)ccc1OCc1ccccc1C#N 409200099 GOYFTWNCUQMTFC-YDZHTSKRSA-N 514.513 4.206 30 40 KIEB C=CCOc1c(OC)cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409313494 OWSOPUCTPYEYAX-UHFFFAOYSA-N 501.337 4.475 30 40 KIEB COc1cc([C@H]2CC(=O)NC3=C2C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)ccc1OCc1nccn1C 524729430 TVIHOQHCZMZNEV-VFWVNOCMSA-N 608.047 4.159 30 40 KIEB biogenic CC(C)c1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2-c2ccccc2)cc1 12273836 AVUSDZWUSIFBMM-LPJLMIKISA-N 510.575 4.072 30 40 KIEB O=C(O)c1cccc(Cn2c(Cl)c(/C=N/N=C/c3sc(=O)n(Cc4cccc(C(=O)O)c4)c3Cl)sc2=O)c1 100907919 HACKHWDMLKFVOC-YEBYOEETSA-N 591.454 4.386 30 40 KIEB Cc1cc(C)cc(NC(=O)/C(C#N)=c2/s/c(=C/c3cccc(Br)c3)c(=O)n2-c2ccccc2)c1 101235075 MOURXNHHLXCDAD-AATFJMSOSA-N 530.447 4.420 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C 102858182 ZKPFEESLSCHYPL-CZNAVJSXSA-N 506.643 4.445 30 40 KIEB CCN(CC)c1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 226452210 ZIXXGUMNSDGNAQ-SJTDQVLPSA-N 586.780 4.270 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccc(C#N)cc3)c(=O)n2[C@H]1c1ccc(F)cc1 408800602 NXDFYKLKWZSYKK-FUFNRSNVSA-N 553.615 4.388 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc3c(c2)OCO3)c(I)c1 408943249 FKHWORFZXSMOBO-VZPVJQIRSA-N 744.539 4.119 30 40 KIEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 409145177 NCXTZLOKHQZZMY-SGKXNWFYSA-N 553.618 4.420 30 40 KIEB CCOc1c(I)cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1OC 409168149 KSCVDJWTICNMNN-SRVANGTOSA-N 607.470 4.405 30 40 KIEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@H]12 409226508 ULAVJWNBRGBXNE-VSYFPTPZSA-N 610.626 4.185 30 40 KIEB C=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(=O)OC 409291144 OUBVCOOETKUTLY-UHFFFAOYSA-N 528.403 4.283 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O[C@@H](C)C(=O)O 409310398 AAVJQYJADAGSCM-OLZOCXBDSA-N 517.336 4.315 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409363008 IFKOKSBDSITPJN-JOCHJYFZSA-N 507.616 4.109 30 40 KIEB COCCOCc1ccc(CNC(=O)c2csc(Nc3cccc(C4CCN(CC#N)CC4)n3)n2)cc1 585293734 LJXSAERVCIFYRE-UHFFFAOYSA-N 520.659 4.078 30 40 KIEB Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(OC(=O)c3ccc(Br)cc3)cc1)C1=C(N2)c2ccccc2C1=O 1094501 NYAITKABZWQGIO-OAQYLSRUSA-N 570.399 4.231 30 40 KIEB C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccccc1OC(C)C)C(C(=O)OCC)=C(C)N=2 16682376 SPXYPKRKJHMYTN-KDSDTBODSA-N 518.635 4.150 30 40 KIEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(OCC)c1OCc1ccccc1 214658884 BSANHCKJCKQYFK-JJIBRWJFSA-N 522.623 4.288 30 40 KIEB Oc1c(I)cc(/C=N/NCc2ccccc2Cl)cc1I 408710703 WGEWVDPERFJAPV-CNHKJKLMSA-N 512.516 4.379 30 40 KIEB C=CCOc1c(Br)cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1Br 409140447 DSGWCTNHQSFTKP-HNNXBMFYSA-N 513.182 4.241 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(OCC(=O)N3CCOCC3)cc2)c1C 409285392 VXSUFKWKVRKNGI-UHFFFAOYSA-N 592.494 4.249 30 40 KIEB CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(N)=O 409316793 ZVXPNAVKMFPHCP-CYBMUJFWSA-N 535.826 4.471 30 40 KIEB O=C(COc1c(I)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I)Nc1ccc(F)cc1 409403851 JGJYLZQMDTZDIV-MFRYECHYSA-N 685.231 4.193 30 40 KIEB COC(=O)C[C@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1cc2cc(OC)ccc2[nH]c1=O 524730793 XMFIQXJPYVIHIZ-FSCNSMQBSA-N 598.004 4.289 30 40 KIEB biogenic CCOC(=O)COc1c(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 1531326651 RUJIXBUULXATLF-KWRYHKOTSA-N 531.363 4.405 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Br)cc2)cc1Cl 8817459 QPEKTCZXKLGWHW-NHFXJNLRSA-N 507.812 4.485 30 40 KIEB N#C/C(C(=O)NCCc1ccccc1)=c1\s/c(=C/c2ccc(-c3ccccc3)o2)c(=O)n1-c1ccccc1 13776091 ULJCKARALCTIIQ-WSXCVEAHSA-N 517.610 4.021 30 40 KIEB COc1ccc(-n2c(=O)/c(=C\c3ccc(OC)c(OC)c3)s/c2=C(C#N)\C(O)=N\c2ccccc2C)cc1 97981799 HIDKSPPZQZQXFL-GQMRVQKDSA-N 527.602 4.025 30 40 KIEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C(=O)OC)cc1 101218497 WTSGZWMPRUNVNQ-SKCUWOTOSA-N 549.620 4.432 30 40 KIEB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl 101303199 BKYQGFHWOFERDK-SKVRXYAYSA-N 564.129 4.073 30 40 KIEB CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC 102559339 QJEKFYWUVYMRIZ-WGGXKBPPSA-N 580.678 4.179 30 40 KIEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C)cc1C)c1ccc(OCC(=O)N(C)C)cc1 102980448 DDLQTKTVJKZXBT-ZXVVBBHZSA-N 539.614 4.316 30 40 KIEB C#CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1OC 408752284 HIYJBIUSMWFREX-OQLLNIDSSA-N 548.187 4.207 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)c(OC(C)C)c(I)c1 408957874 ULBUWSCVHZTXMP-NZIXWJBMSA-N 778.382 4.204 30 40 KIEB COc1cc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OCC#N)c(OC)c4)c(=O)n32)ccc1C 408984101 DZXYOJCPURERMM-USDTVRPUSA-N 580.666 4.102 30 40 KIEB COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(=O)N1CCOCC1 409294604 BJRZKRDKEXKCHJ-UHFFFAOYSA-N 669.314 4.015 30 40 KIEB NC(=O)COc1c(Br)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409304198 JHECEEDDPJSFQH-UHFFFAOYSA-N 562.336 4.227 30 40 KIEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1OCC(=O)Nc1cccc(F)c1 409407635 NEBOGPSXEVPGTE-USEHDAJUSA-N 576.806 4.409 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1OCC(=O)OC 1531254982 PRGCGYSZZKRREQ-DDFZXGMKSA-N 517.336 4.015 30 40 KIEB CC/N=C1/C=C/C(=C(/c2ccc(NCC)c(C)c2)c2cc(O)c(S(=O)(=O)O)cc2S(=O)(=O)O)C=C1C 100471459 NSKAASUNQKDGPA-AMYPQTNBSA-N 532.640 4.405 30 40 KIEB O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F 101311613 MOEURQOTKPFEOG-ZKACAFABSA-N 517.829 4.086 30 40 KIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1Cl 102860271 IZXBXQFJBCNYSD-SBXHHDGASA-N 556.015 4.473 30 40 KIEB Cc1ccc(S(=O)(=O)OC[C@@H]2[C@@H]3C4C5[C@H]6C=C[C@H]5[C@@H]([C@@H]36)[C@@H]4[C@H]2COS(=O)(=O)c2ccc(C)cc2)cc1 104292726 CJGTVVIGBLZSFQ-FAIFTDKDSA-N 526.676 4.200 30 40 KIEB C/C1=C/[C@H](C)C/C=C/[C@@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)CCC(=O)C1=O 257372321 RIZAHVBYKWUPHQ-XUQPAJOOSA-N 528.649 4.265 30 40 KIEB in-vitro C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1OC 408806095 AFWWBVUDGQMYOV-NTUHNPAUSA-N 571.154 4.285 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1 408956569 RMSIYADELDFGPL-KKVRIENKSA-N 728.553 4.465 30 40 KIEB CCOc1cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc(Br)c1OCC(=O)O 408967266 UFDZJVKFSPPLNM-LICLKQGHSA-N 507.362 4.211 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1 408984073 HWZSVYHNPMZFJJ-HRLSHZPLSA-N 565.651 4.237 30 40 KIEB C=CCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OCC(=O)OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2 409032905 JUPSQZNZJLZVGU-RBXKPUFLSA-N 671.566 4.076 30 40 KIEB C=CCN1C(=O)N/C(=C/c2cc(I)c(OCc3cccc(F)c3)c(OCC)c2)C1=O 409148235 XXGFCKRVRNXQRW-WOJGMQOQSA-N 522.314 4.487 30 40 KIEB CCOc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc(Br)c1OCC(N)=O 409222389 CRQKSQSAZDZBOS-UHFFFAOYSA-N 517.420 4.145 30 40 KIEB C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OCC)c1O[C@@H](C)C(=O)OC 409296364 QSYCSWKXYIJUEF-HNNXBMFYSA-N 528.403 4.417 30 40 KIEB CCOC(=O)[C@H](C)Oc1c(OCC)cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c1Cl 409343119 HNUUXXMRTQMAMB-LBPRGKRZSA-N 538.782 4.129 30 40 KIEB C[C@@H](Oc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-])C(=O)O 1531385699 RWFSIBMOCPZRBW-WOLHVBPDSA-N 537.326 4.468 30 40 KIEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccc(O)cc3)cc2)c1 8740674 JKXBHMFHYZYAEP-MUUNZHRXSA-N 528.605 4.190 30 40 KIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2O)[C@H]1c1ccc(OC)cc1 20309268 WLSLVTPJRPIMHX-JOCHJYFZSA-N 517.420 4.474 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC 97970914 ZPAYVTUQEOJNOT-ONOMSOESSA-N 562.663 4.274 30 40 KIEB COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)cc(OC)c1OC 102892140 LSEXVWPINTWIDM-CZNAVJSXSA-N 531.561 4.148 30 40 KIEB C#CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@H](c1cc(OC)c(OC)cc1Br)C(C(=O)OCC)=C(C)N=2 408770231 UYPCHVBQLQHMJE-UTWPHBJQSA-N 631.932 4.243 30 40 KIEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc(Br)cc1OC 408833539 RTWVYOAZLXKWCQ-IGSWSUAKSA-N 583.504 4.443 30 40 KIEB CCCCOC(=O)c1ccc(/N=C/c2cc(I)c(OCC(=O)O)c(OC)c2)cc1 408904343 IBQCJJIEYYKEGV-FSJBWODESA-N 511.312 4.471 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1cccc(Br)c1 408987993 ZTLNUBQROIHLMB-AFHVAHMMSA-N 647.345 4.234 30 40 KIEB COC(=O)[C@H](C)Oc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cccc1OC 409286143 XZCSVBAMSVBHDK-AWEZNQCLSA-N 502.365 4.114 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)N2CCOCC2)c(OCC)c1 409313159 NCCZUSFHSSQNHB-UHFFFAOYSA-N 591.890 4.283 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1 409314182 RUKSOHREYHGYHR-UHFFFAOYSA-N 606.861 4.183 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O[C@@H](C)C(=O)OCC 409337394 YEHINNUZIJLGCX-HNNXBMFYSA-N 516.392 4.333 30 40 KIEB O=C(COc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl)Nc1cccc(F)c1 409405937 PLQBMADTJYBXAS-MFRYECHYSA-N 502.329 4.291 30 40 KIEB O=C(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 3183502 WMDNQPBBGDGSDS-RNDJKCMBSA-N 559.873 4.487 30 40 KIEB C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)nc21 3619797 OYTLQMDPRSVLDM-UHFFFAOYSA-N 537.652 4.154 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(OC)c(OC)c1 8415967 SKMOOCZTDHJBDJ-KWTBFXGESA-N 549.620 4.426 30 40 KIEB CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)c1 97969725 LJOZNGHQKMCQGX-NDEPHWFRSA-N 550.652 4.327 30 40 KIEB N#Cc1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nsc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 100051436 OVUPQSDIFQPUMV-UHFFFAOYSA-N 530.569 4.293 30 40 KIEB CC(/C=C\C=C/C=C\C=C/C=C\C(=O)C1=C(O)[C@H](CCC(=O)O)N(C)C1=O)=C\[C@H](C)[C@@H](O[C@H]1C[C@@H](O)[C@@H](O)[C@@H](C)O1)C(C)C 104270282 HAZLQDHRVYLCDC-UVLFMMBASA-N 613.748 4.334 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Cl)ccc1OCc1ccc([N+](=O)[O-])cc1 408953813 PBPUWGRAMYWBHC-IHSQPLDZSA-N 654.076 4.348 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)c(OC(C)C)c(OCC)c1 408957865 UKMJRDKJIOPZRU-IAOUCNKTSA-N 649.539 4.156 30 40 KIEB COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O 409277338 ARKZTWBZPLEKNB-HNNXBMFYSA-N 558.503 4.469 30 40 KIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(O)c(I)c1 409280152 JSFKDXBAOFMJAS-UHFFFAOYSA-N 609.987 4.264 30 40 KIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCC(=O)O 409307089 QYISJULDIWDYLV-UHFFFAOYSA-N 529.572 4.229 30 40 KIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCC(=O)Nc1cccc(F)c1 409353090 GLAVJEMVOXSLGJ-UHFFFAOYSA-N 602.360 4.144 30 40 KIEB CCCC[C@@H](NC(=O)[C@@H](C)NC(=O)CCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O 70696926 OFARKSZXSODUMO-NSUPFZSZSA-N 572.743 4.475 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1O[C@@H](C)C(=O)OC 409279820 IOQSVUKOJCWEKU-LBPRGKRZSA-N 537.208 4.306 30 40 KIEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC(=O)N1CCOCC1 409284301 TYMJJDNKBYESTD-UHFFFAOYSA-N 592.288 4.165 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)OC(C)C)c(OC)c1 409312656 NGCNPBQERVKBMJ-UHFFFAOYSA-N 546.418 4.341 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(=O)N1CCOCC1 409315300 IHBXNDVKROMLJX-MRXNPFEDSA-N 561.864 4.446 30 40 KIEB C=CCOc1c(OC)cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c1Br 409346340 KOVYXGIDSDQDON-UHFFFAOYSA-N 509.154 4.083 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(C(=O)NCCC(=O)O)c(Cl)c3)C[C@H]1C)C2=O 524729344 PFRVEXMNEPPWJL-RYZVSIALSA-N 563.390 4.134 30 40 KIEB biogenic COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NC[C@@H](C)O)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547138984 IYFJALWMLLREOA-KBBLIAEWSA-N 590.094 4.485 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC 20280626 QSBVWZATGQMRHH-AREMUKBSSA-N 508.615 4.093 30 40 KIEB Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(OC(=O)c3ccc(Cl)cc3)cc1)C1=C(N2)c2ccccc2C1=O 33355609 QWODXPRVRXFKFX-OAQYLSRUSA-N 525.948 4.122 30 40 KIEB C#CCOc1ccc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc1I 59136075 RJAPOBXOUPMKAW-JLHYYAGUSA-N 506.296 4.114 30 40 KIEB Cc1c(/C=N\Nc2nnc(N/N=C/c3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc23)c(=O)n(-c2ccccc2)n1C 100245768 KLYRMTOMIBUROV-SMVCDFMASA-N 586.660 4.117 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(OCc2ccccc2)c(OC)c1 408941257 CPCDANLTURGEOM-BJKSROFISA-N 730.556 4.399 30 40 KIEB COC(=O)[C@H](C)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Br 409300538 ZOJQHGXEGFBOAR-NSHDSACASA-N 523.181 4.052 30 40 KIEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409357428 IBPAZGUCCGFZGT-QHCPKHFHSA-N 521.643 4.417 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1Oc1ccc([N+](=O)[O-])cn1 409408700 ZCLFATVUWMMDGH-WZBLMQSHSA-N 527.331 4.084 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NC[C@H](c3ccco3)N3CCCC3)C[C@H]1C)C2=O 604403988 HJHZSERRKXQOPA-MBXZGBHRSA-N 500.979 4.184 30 40 KIEB biogenic CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CC(=C(Br)Br)C4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 1655977 WHQUCYYXNBMFFN-TVKOGGJHSA-N 572.290 4.172 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2cccnc2)nc1C 8383546 LYXXDKABFSOECZ-RNODOKPDSA-N 505.552 4.130 30 40 KIEB CCOc1c(Br)cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1OC 16688083 MUIJSJNHVGALDX-UHFFFAOYSA-N 504.377 4.354 30 40 KIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl 102493198 JASLCKKFXQFIRG-HOGKFDNTSA-N 510.934 4.355 30 40 KIEB Fc1ccccc1COc1c(I)cc(/C=N/n2cnnc2)cc1I 105990780 QEVYFPIGXUNTBR-QPJQQBGISA-N 548.097 4.088 30 40 KIEB C[C@]12C[C@H](OC(=O)C(F)(F)F)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21OCO[C@@]12COCO2 118918427 AUFIFAZQWMGPNW-WQCPPGJJSA-N 500.510 4.046 30 40 KIEB CNc1c(I)cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1I 408742263 QJFQAHDHOGXQFW-CNHKJKLMSA-N 567.081 4.200 30 40 KIEB CCOC(=O)COc1ccc(Br)cc1/C=C1\S/C(=N/c2ccc(N3CCOCC3)cc2)N(C)C1=O 408929251 IQTOANCVONVQMR-YEVPVSBLSA-N 560.470 4.461 30 40 KIEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]12 409031059 GMPCZJMHHHDSDM-MSVLOUMHSA-N 610.626 4.185 30 40 KIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)Nc1cccc(F)c1 409294328 OKDVIWPMYMDLSN-UHFFFAOYSA-N 554.332 4.414 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCc1ccc2c(c1)OCO2 409408864 ZQEZVSQMQOCUBN-BSWISCRUSA-N 586.382 4.139 30 40 KIEB COc1ccc(CCNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(c3ccc(F)cc3)CC2)cc1 8980311 QLBYYAUTASPBMP-VWLOTQADSA-N 524.600 4.070 30 40 KIEB Cc1nn(CCC#N)c2c1[P@](=Nc1ccc([N+](=O)[O-])cc1)(N1CCOCC1)N(C)C(c1ccccc1)=N2 12560275 BRPSASJDRRJJMY-DIPNUNPCSA-N 518.518 4.358 30 40 KIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1cc(OC)c(OC)c(OC)c1 20150224 UNGPTGPEAOGMDF-OAQYLSRUSA-N 517.648 4.096 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C 53306203 CMRRLZXWOBOBRN-NRFANRHFSA-N 538.578 4.355 30 40 KIEB COc1ccc(-c2c3c(n([C@@H]4O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)c(=S)c2C#N)CC(C)(C)CC3=O)cc1 82185280 WSSGXWNHOKWEQA-VKUUOHRFSA-N 668.721 4.176 30 40 KIEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1OCC 103850463 IVVJHJLUSCFAGL-MHWRWJLKSA-N 536.297 4.060 30 40 KIEB C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1OC 408763966 HHTOPLCCYIREEQ-OQLLNIDSSA-N 503.736 4.098 30 40 KIEB CCOc1ccc(N=C2S/C(=C\c3cn(CC(=O)N4CCOCC4)c4ccccc34)C(=O)N2C)cc1 408962404 RJYXJOWEVIQEOP-CLHPWSKPSA-N 504.612 4.133 30 40 KIEB CCOc1cc(/C=N/NC(=S)NC)cc(Br)c1OCCOCCOc1ccc(C)c(C)c1 408969509 PAOIYXMWOCPMLH-CVKSISIWSA-N 524.481 4.367 30 40 KIEB C#CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O 409012952 LRFRDIXHEVSAQH-LGUFXXKBSA-N 511.603 4.237 30 40 KIEB CCN1C(=O)N/C(=C/c2cc(I)c(OCc3ccccc3C#N)c(I)c2)C1=O 409171569 DRQIRPVPFPMVQV-RQZCQDPDSA-N 599.166 4.259 30 40 KIEB COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(=O)O 409287986 BMDSILOQWCBSDS-UHFFFAOYSA-N 553.207 4.399 30 40 KIEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 1776364 HLPAUOQHQJLRMF-ZGOFBEGVSA-N 585.594 4.058 30 40 KIEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 1799860 QYYJPSYXOXCMMK-BIWBSIMWSA-N 585.594 4.058 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccccc4OC(C)C)c(=O)n32)cc1 2120916 LSBCRWZRSDMHRX-KDSDTBODSA-N 518.635 4.150 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(O)cc2)nc1C 9272560 YUAKPOTVWUJFTR-FQEVSTJZSA-N 508.552 4.434 30 40 KIEB C=CC[N+]1([C@H]2C[C@@H]3[C@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1 43910263 YXRDKMPIGHSVRX-WISUEFEWSA-N 529.786 4.408 30 40 KIEB N#C/C(C(=O)N1CCCCC1)=c1\s/c(=C\c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)c(=O)n1-c1ccccc1C(F)(F)F 97981863 FBDNCNYSIXJESE-QCKIJXMVSA-N 638.653 4.283 30 40 KIEB CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC 102556578 FWWWINPYVICHIR-MIOXIQPJSA-N 580.678 4.179 30 40 KIEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccco2)cc1OCC 102867251 XCPQNZSXFQXGDZ-IUKMQXEJSA-N 505.523 4.470 30 40 KIEB COc1cc(Cl)c(C)cc1NC(=O)C[C@H]1S/C(=N\N=C(/C)c2cc(Br)ccc2O)NC1=O 102922281 NNMXLUHIBXGNBY-IBNQTYSGSA-N 539.839 4.466 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2ccccc2OC)nc1C 102931534 PEEOIZKEBTWFOR-YDJIHCHBSA-N 508.552 4.190 30 40 KIEB COc1cccc([C@@H]2N=C(N)N=C(SCC(=O)Nc3ccc(Cc4ccc(NC(=O)CSC5=NC(N)=N[C@@H](c6cccc(OC)c6OC)N5)cc4C#N)c(C#N)c3)N2)c1OC 150482499 BWKIZIYASXNJDL-FZNHDDJXSA-N 860.983 4.344 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc1OC 408807883 LINCYMDQFFGDBD-OVCLIPMQSA-N 503.736 4.098 30 40 KIEB Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)c(Br)c3)S2)c1 409383503 ZDDPZURERLQBKK-BKUYFWCQSA-N 530.444 4.195 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@@H](C)C(=O)O)c(OC)c1 1531326488 KZFCAUIORRZLSA-JUCPORTRSA-N 532.391 4.253 30 40 KIEB COc1cc(/C=c2/sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc24)C(C(C)=O)=C(C)N=3)cc(I)c1O 8425921 KDRLRRVSTMZKRF-NQDYMZAQSA-N 626.472 4.305 30 40 KIEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Br)cc1)c1cc2ccccc2o1 8893249 VRYABNRFAPFFQZ-JOCHJYFZSA-N 511.372 4.106 30 40 KIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)cc2)c(C)c1 9994292 XCEYGRBDLDOVLZ-AREMUKBSSA-N 508.615 4.093 30 40 KIEB CCOc1cc(Br)c(N2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC 101311270 NZXSNJXPXDGQLR-YRHWURMHSA-N 567.527 4.399 30 40 KIEB C#CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(O)c(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc(Br)cc1OC 408817554 NMIRLFDYANYGFG-PRLWALMFSA-N 660.546 4.371 30 40 KIEB C#CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1Cl)C(C(=O)OCC)=C(C)N=2 408825959 KFBQLABTPVXRCN-CVGPFBNFSA-N 527.429 4.117 30 40 KIEB CCOC(=O)[C@H](C)Oc1c(OCC)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409288142 DEXFPXAPPKTSQH-AWEZNQCLSA-N 561.389 4.241 30 40 KIEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccccc2F)c(I)c1 409408643 YXJVIBDUKOIMAV-LATRNWQMSA-N 516.310 4.150 30 40 KIEB Cc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccc(N4CCOCC4)cc3)c([N+](=O)[O-])c2)c(C)c1 12536139 TUPDZYXUBDBLKW-YZSQISJMSA-N 509.588 4.295 30 40 KIEB CCOCCCn1/c(=N/C(=O)c2cc(OCC)c(OCC)c(OCC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 97965082 DLCZSRFQPPJFQJ-CDSHQWRTSA-N 573.650 4.193 30 40 KIEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl 101303701 OISHDQCPFDADPO-GSXJYVHKSA-N 505.832 4.327 30 40 KIEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl 101303705 OISHDQCPFDADPO-MGKMZIABSA-N 505.832 4.327 30 40 KIEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2cccnc2)cc1 102886334 XLKWZAIXNXQYFN-NHFXJNLRSA-N 507.568 4.438 30 40 KIEB O=C(C1=C[C@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 103548048 KADHBVQSMPDVFG-DQTXXJETSA-N 552.970 4.447 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Cl)c(OCc2ccc(C#N)cc2)c(OC)c1 408947722 JOKBTJPCNVMTSH-COVLJQAWSA-N 664.115 4.320 30 40 KIEB Oc1ccc(Cc2ccccc2Cl)cc1/C=N/Nc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1 408977909 ZEQGNAPHMLDBKY-RDRPBHBLSA-N 516.005 4.270 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1Br 409048507 OXYKZMMZSXOPOS-FSFYKJEYSA-N 671.566 4.076 30 40 KIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)N2CCOCC2)c(Br)c1 409280504 KKMLWGUHMIDIRA-UHFFFAOYSA-N 643.130 4.112 30 40 KIEB C=CCn1c(SCC(=O)Nc2c(Br)cc(C)cc2Br)nnc1-c1cnccn1 2349113 UWYJTGZGCNUKAT-UHFFFAOYSA-N 524.242 4.485 30 40 KIEB C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1cccc(OC)c1)C(C(=O)Nc1ccccc1)=C(C)N=2 97962679 IPUPSOFWAFKXNW-QWYUUOJISA-N 537.641 4.447 30 40 KIEB C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c1 102989996 BJOVOBBLZJIHIO-UHFFFAOYSA-N 559.984 4.434 30 40 KIEB COC(=O)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)n(-c3ccc(C)cc3)c2=O)cc1 150470241 CCMPXPGTYAVFIF-LAKWGBFESA-N 654.792 4.431 30 40 KIEB C[C@H](OC(C)(C)C)[C@H](NC(=O)OC(C)(C)c1ccc(-c2ccccc2)cc1)C(=O)ON1C(=O)CCC1=O 256002236 SSETYDOAFGWCOY-UUOWRZLLSA-N 510.587 4.494 30 40 KIEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OS(=O)(=O)c4ccccc4[N+](=O)[O-])c(OC)c3)S2)cc1 408892119 BFCYAEVSIDHGRU-STZFKDTASA-N 541.563 4.271 30 40 KIEB COc1ccc(/N=C2\S/C(=C\c3ccc(OCC(N)=O)cc3)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1 408942255 XBNIZQASFCANFH-QITZVISUSA-N 517.563 4.062 30 40 KIEB C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC)cc1)C(C(=O)OC(C)C)=C(C)N=2 409042167 WLTSPKHSNGSIMS-ASSGYOTOSA-N 518.635 4.150 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1ccc(-c3ccccc3C(=O)O)o1)C2=O 604404038 IQRYIGIBBICWMT-HYOGTITLSA-N 674.062 4.147 30 40 KIEB biogenic CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn(CC(=O)N2CCOCC2)c2ccccc12 1531326765 UMJDDQAUMZWODE-MUFRIFMGSA-N 550.457 4.197 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(OC)c(OC)cc1OC 2073030 YWUJJPJXZVCFJY-SOKVYYICSA-N 523.582 4.264 30 40 KIEB C=CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)C3CCCCC3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 4222300 GLCIGDMQVMXJCX-BWSFKYGTSA-N 503.709 4.112 30 40 KIEB biogenic,in-vitro Cc1c(/N=N/c2ccc(Cl)cc2)c(-c2ccccc2)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(=S)c1C#N 5956484 QHTZOUDAGYKECO-IMFIINPMSA-N 527.002 4.106 30 40 KIEB CCOC(=O)c1c(NC(=O)/C(C#N)=c2\s/c(=C\c3ccc(C)o3)c(=O)n2-c2ccc(C)cc2)sc2c1CCCC2 100028785 AWZOESRFRAVCBX-QOGWZGNGSA-N 573.696 4.368 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(OC)c1OC 100575900 IOLNUWZGAJNUSU-PPHZAIPVSA-N 537.609 4.272 30 40 KIEB CCCCCCCCCCCCCCC(=O)N[C@@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 245265386 GSFASBRROJPELG-OBRNBMCBSA-N 571.708 4.277 30 40 KIEB biogenic COc1ccc(C2=NN(C(=O)COc3ccc(C#N)cc3)[C@@](O)(C(F)(F)C(F)(F)C(F)(F)F)C2)cc1 408564164 VHCPEXPZBXFLRB-IBGZPJMESA-N 519.373 4.104 30 40 KIEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)O)c([N+](=O)[O-])c1 409299306 RZFDKOLVKHMGSD-UHFFFAOYSA-N 568.178 4.299 30 40 KIEB COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409305349 MOTGABLWTYMQBE-CQSZACIVSA-N 502.365 4.114 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1 409312919 OJYHDLLSQCTZCB-OAHLLOKOSA-N 606.861 4.354 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2[C@@H]2C=CC(C(C)(C)C)=CC2)cc1OC 8817479 OIWNGZNKFAXCKU-XOWLUXJPSA-N 524.658 4.024 30 40 KIEB CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 9556886 NWNHIBARSQWAAV-PBBNMVCDSA-N 504.583 4.144 30 40 KIEB COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])C(=O)N2Cc2ccco2)cc1 12621765 ZTLIXCMZKQMOEW-VHAJSEAWSA-N 510.528 4.366 30 40 KIEB CO/N=C(/C(=O)O)c1csc(NC(=O)CSc2nc(-c3ccccc3)cc(C(F)(F)F)c2C#N)n1 12950116 YPQRIKWBZUTXMO-STBIYBPSSA-N 521.502 4.261 30 40 KIEB O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1 32508165 DNEHUJGXFVQKCA-DKMLNRGDSA-N 506.649 4.500 30 40 KIEB COC(=O)CCC/C=C1/SC[C@H](NC(=O)c2ccccc2)/C1=N/Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 36006185 QBNKJYJQSGOVLQ-BPQAQQFQSA-N 513.532 4.044 30 40 KIEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)c1C 97966990 ZKMQWLORYYPERO-AREMUKBSSA-N 551.684 4.406 30 40 KIEB CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1 100972852 UYIRKQAMIXMCNS-CULCSUMMSA-N 530.853 4.140 30 40 KIEB COc1cc(CN2C(=O)[C@@](NC(=O)c3cc(OC)c(OC)c(OC)c3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc(OC)c1 102879100 ASXJRHUMMRXLEU-GDLZYMKVSA-N 606.594 4.446 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)c(OCc2ccc(C#N)cc2)c(OC)c1 408942051 DIFIZZOZWMVZGZ-YMONGCMRSA-N 708.566 4.429 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1OS(=O)(=O)c1ccc(Cl)cc1 409075587 XJIICZWJVVFUCE-HYARGMPZSA-N 597.989 4.419 30 40 KIEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(I)c1OC 409296724 ITKYQPPDGYMHQX-UHFFFAOYSA-N 542.171 4.362 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OCC(N)=O)cc1Br 409318832 ZZBGBTVRUVVXMZ-UHFFFAOYSA-N 580.277 4.409 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(N)=O)c(I)c1 1531318762 ZAGBYWDCJJJZHS-LPUHGPTISA-N 583.224 4.023 30 40 KIEB COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C\c4cc(C)n(-c5ccccc5)c4C)c(=O)n32)c(OC)c1 1063020 OUKSHCPYIUTBNY-UPWSPCOFSA-N 527.646 4.249 30 40 KIEB C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(F)cc1)C(C(=O)Nc1ccccc1)=C(C)N=2 2177317 AJUUZJSAXGRNLW-HPFVHPJRSA-N 523.589 4.025 30 40 KIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2cccnc2)cc1 9281265 DGIYMNVAMFBNCB-HXUWFJFHSA-N 505.552 4.371 30 40 KIEB N#Cc1c(N2C(=O)[C@H]3[C@@H](c4ccc([N+](=O)[O-])cc4)N(c4ccccc4)O[C@H]3C2=O)sc2c1CCCC2 102862173 OSELEOGXZVQBFU-YTFSRNRJSA-N 500.536 4.458 30 40 KIEB COc1ccccc1NC(=O)/C(=C/N1C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)SC1=S)C(C)=O 104305386 UUWXOJAFWFZUAS-QALFBOGXSA-N 528.608 4.034 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(OC)c1OCc1ccc(C(=O)O)cc1 408695126 QENVOOVDQYHJMI-HYARGMPZSA-N 504.539 4.105 30 40 KIEB COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@H](c2ccc(Br)cc2)N2NN=NC2=N1 408710635 SRQHAMKHAWLNJL-INIZCTEOSA-N 519.153 4.120 30 40 KIEB C#CCOc1cc(Br)c(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1OC 408945677 XQWABHVISSVJNI-FQKMCRJQSA-N 625.541 4.369 30 40 KIEB C#CCOc1c(I)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1I 409097464 NHQQGPPEPIQXLO-LICLKQGHSA-N 602.141 4.140 30 40 KIEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@@H]1c1ccccc1OC 409098853 MINJQQUODILSHB-XQNWCSQWSA-N 552.656 4.244 30 40 KIEB C=CCOc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1OC 409230858 GPUCVMVWXNWNOI-XDHOZWIPSA-N 514.376 4.116 30 40 KIEB C=CCn1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)c([N+](=O)[O-])c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 409343938 ITMYVGNOLJXJBM-GVMLUORFSA-N 542.617 4.156 30 40 KIEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)OC(C)C 1531384679 LLLVKSVARUOVAB-MUFRIFMGSA-N 501.539 4.293 30 40 KIEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Br)cc1)c1ccc2c(c1)OCCO2 8743757 REIZUOOZNKBSAX-JOCHJYFZSA-N 507.340 4.394 30 40 KIEB COc1ccc(NC(=O)C[C@H]2S/C(=N/S(=O)(=O)c3ccc(F)cc3)N(C3CCCCC3)C2=O)cc1 36629334 IXBANYWXHNPBSQ-RTGZZVAKSA-N 519.620 4.185 30 40 KIEB C=CCSc1nnc(NC(=O)c2ccc(CN(c3ccccc3OCC)S(C)(=O)=O)cc2)s1 223154871 PXVMLDMMHOPQDK-UHFFFAOYSA-N 504.659 4.433 30 40 KIEB CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(Nc2ccc3[nH]c(=O)[nH]c3c2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O 245225938 AKTKWXNHCPZCLU-KVVRRZQSSA-N 842.899 4.240 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCc3ccccc3C#N)c(=O)n2[C@@H]1c1ccc(F)cc1 408796083 DIJKLFWWAVROKZ-PRLWALMFSA-N 583.641 4.397 30 40 KIEB C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c1 408802005 XTFPPJIRPAMBDJ-LMKKRCETSA-N 538.600 4.087 30 40 KIEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)cc1OC(C)=O 409284230 UQTDCCYARHJDBU-UHFFFAOYSA-N 509.154 4.046 30 40 KIEB CCC[C@@H](C)N1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1 12652964 NINGDUWKKWJKIU-CRLGITRJSA-N 502.662 4.086 30 40 KIEB C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N[C@@H](Cc5ccccc5)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O 85902478 JLGXRFMSQCSQOK-ZFKUIWSOSA-N 508.659 4.495 30 40 KIEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(OC)cc1Br 97939665 COXGWAZPXVSFKV-IIYZAJTGSA-N 582.513 4.376 30 40 KIEB COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1 100496774 NOYAEPOMJGQDFT-MRJHHRETSA-N 506.536 4.060 30 40 KIEB C[C@H](NC(=O)/C(C#N)=c1\s/c(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)n1-c1ccccc1)c1ccccc1 100989183 AAODQZNUGBMULL-ZROAKFRDSA-N 562.607 4.448 30 40 KIEB C=CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1Br 408741348 PHCQUSSQJNEWJO-ZROIWOOFSA-N 506.150 4.443 30 40 KIEB CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(I)c1OS(=O)(=O)c1ccc(C)cc1 408761520 GGNIREUTNGDZLA-MFKUBSTISA-N 614.483 4.387 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC(=O)c5cccc([N+](=O)[O-])c5)cc4)c(=O)n32)cc1 408852912 OIODCLMWKKMNPF-LAUBZIAYSA-N 625.659 4.491 30 40 KIEB C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc(I)cc1 409356611 GHPCTCFRFJNMOL-UHFFFAOYSA-N 547.422 4.038 30 40 KIEB COC(=O)COc1ccccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C/c1ccc(OC)cc1OC)C3=O 1081802672 FRZGWBAZIBJXHA-BLTFUYFMSA-N 516.502 4.313 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCC(=O)Nc2ccccn2)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C 1547205817 LXDITFPRTQMXSZ-AGXBYUTESA-N 664.067 4.145 30 40 KIEB biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@@H]1c1ccc(OC)c(OC)c1 8415953 HZAYZYLJKIRBKJ-BAURHKQJSA-N 549.620 4.426 30 40 KIEB CC(C)CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)c1 9159165 GKUZOARIBMMTET-LYZGTLIUSA-N 534.653 4.345 30 40 KIEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC[C@H](c2ccc(F)cc2)N2CCOCC2)c1 13010471 KMDDIMOPWQZLKM-HHHXNRCGSA-N 523.630 4.010 30 40 KIEB Cc1c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)cnn1-c1ccccc1 13618769 BIPSYCFPWMACED-MHZLTWQESA-N 528.653 4.389 30 40 KIEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2cccnc2)nc1C 17180265 FJKSENKQHNKZET-FQEVSTJZSA-N 505.552 4.289 30 40 KIEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Br)cc2)c1C 53319258 LUMCIBLLXNWITK-QFIPXVFZSA-N 555.429 4.436 30 40 KIEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(I)cc3)c(=O)n2[C@H]1c1ccc(OC(=O)c2ccco2)cc1 97946115 ZBSBFOGHEDROLD-ZDQFFALBSA-N 652.466 4.381 30 40 KIEB COc1ccc(OC)c(/C=c2/s/c(=C(/C#N)C(=O)Nc3ccccc3Cl)n(-c3ccccc3C)c2=O)c1 101042652 OEXLTDYBUYKILY-PMCHGYSOSA-N 532.021 4.020 30 40 KIEB C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1ccc(F)cc1 108276149 TXRBUBIPORDYFJ-UHFFFAOYSA-N 504.385 4.027 30 40 KIEB C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 223464130 GZBMGDSMOZYRLP-GDLZYMKVSA-N 549.668 4.271 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O 409001217 VMXHZTCMAFUYGF-LNXFQTKESA-N 643.556 4.411 30 40 KIEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)O 409292676 FMZHCQHAFNQOSQ-UHFFFAOYSA-N 523.727 4.190 30 40 KIEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(=O)OC(C)C 409305270 UMZKIHCSVJWIIE-UHFFFAOYSA-N 567.234 4.451 30 40 KIEB COc1cc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC 702969 ZVHVTZILBMWBNG-DEOSSOPVSA-N 517.538 4.324 30 40 KIEB CCCOc1ccc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1 9672873 TYQBNQGNESHRAR-YROCYRMSSA-N 501.645 4.385 30 40 KIEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cc(Br)c(O)c(OC)c1 53336053 KJIFUNWXPORGSO-ASSNKEHSSA-N 532.387 4.102 30 40 KIEB CCC[C@H](NC(=O)[C@H](C)NC(=O)CCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O 70698644 MOQBXSZFXHLQET-WDTCIGLESA-N 558.716 4.085 30 40 KIEB biogenic COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cc(Br)c(O)c(OC)c2)cc1OC 98047301 KMKDGYJEYYZAIS-JOCHJYFZSA-N 572.412 4.046 30 40 KIEB O=[N+]([O-])c1ccc(/C=N/CCN2CCN(CC/N=C/c3ccc([N+](=O)[O-])cc3)C2c2ccc([N+](=O)[O-])cc2)cc1 100478903 FFAWLPHOACNXLZ-JUWMQZRYSA-N 545.556 4.266 30 40 KIEB N#Cc1c(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3[C@H]3[C@H]4C(=O)N(c5sc6c(c5C#N)CCCC6)C(=O)[C@@H]4[C@H]23)sc2c1CCCC2 102352905 CJIAIVVTPCBNRM-CJOWTUQFSA-N 594.718 4.284 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 103903770 UTJKKVDDUQAAIG-RBYDNKHHSA-N 602.672 4.402 30 40 KIEB C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 223180477 VUIPLTVIUMQUPY-GDLZYMKVSA-N 563.695 4.141 30 40 KIEB CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C=C(O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@@]12C 253529715 NDYMQXYDSVBNLL-SJBADFKRSA-N 556.696 4.190 30 40 KIEB biogenic,in-vitro COc1cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc(I)c1OC 409061227 YDBSZJGCIWKGTM-CFDPHTCUSA-N 524.336 4.240 30 40 KIEB COc1cccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1O[C@@H](C)C(=O)O 1531215950 GIAMQAYRQVLROA-QOWQLIIWSA-N 502.365 4.199 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1 2682932 BPJWWMQBOLMTOY-QKSFETHESA-N 520.676 4.474 30 40 KIEB COc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2 8872384 SOGNKGWTJBSPAD-UZWMFBFFSA-N 575.714 4.275 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc(OC)cc2)nc1C 102886529 ODWIXSKISJGWPU-RQBWANKVSA-N 520.563 4.196 30 40 KIEB C#CCn1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)c2ccccc21 408944842 VULXMKICYVZNDM-YNMQQHPQSA-N 539.657 4.173 30 40 KIEB C#CCOc1c(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc(Br)cc1OC 409271897 DUAUWOPHLVKZQE-YBFXNURJSA-N 531.384 4.153 30 40 KIEB C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OCC)c1O[C@H](C)C(=O)OC 409296365 QSYCSWKXYIJUEF-OAHLLOKOSA-N 528.403 4.417 30 40 KIEB NC(=S)N1N=C(c2ccccc2)/C(=N/Nc2c(Br)cc(Br)cc2Br)C1=O 1879462 RLTOMJKMCBYKEB-HMAPJEAMSA-N 560.069 4.232 30 40 KIEB COc1cc2c(cc1OC)[C@@H](c1cc(OC)c(O)c(OC)c1)[C@H]1C(=O)OC[C@@H]1[C@@H]2Nc1ccc(C#N)cc1 3950556 WGEAIKSPJFUISL-ULBKPHCJSA-N 516.550 4.386 30 40 KIEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(NC(C)=O)cc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 9174563 OOWXBHUXBJMKBE-RUZDIDTESA-N 502.523 4.454 30 40 KIEB CCCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1 9312583 UGBKMWJRHHCRHS-WZEFDDPJSA-N 534.653 4.333 30 40 KIEB CC(C)c1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2-c2ccccc2)cc1 12273835 LRHHLZHKQTUVMA-LPJLMIKISA-N 510.575 4.072 30 40 KIEB COc1cccc(NC(=O)C[C@H]2S/C(=N/S(=O)(=O)c3ccc(F)cc3)N(C3CCCCC3)C2=O)c1 35352718 YQOSXMYPERASBD-RTGZZVAKSA-N 519.620 4.185 30 40 KIEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC)c(OC)c2)cc1Cl 95483807 VMOTVLPALRLYJF-QHCPKHFHSA-N 511.962 4.231 30 40 KIEB O=C1Nc2ccc(Br)cc2/C1=N/N=C/c1cc(Br)cc(I)c1O 101549946 RGBRVAGPEUZXHF-KPSZGOFPSA-N 548.960 4.297 30 40 KIEB Cc1ccc(S(=O)(=O)OC[C@@H]2[C@@H]3C4C5[C@H]6C=C[C@H]5[C@H]([C@@H]36)[C@@H]4[C@H]2COS(=O)(=O)c2ccc(C)cc2)cc1 104292713 CJGTVVIGBLZSFQ-RVWQQSJNSA-N 526.676 4.200 30 40 KIEB CNCc1cc(C)nc(Sc2nc3ccc(NC(=O)c4ccccc4C(=O)N4CCOCC4)cc3s2)c1C#N 408750066 WZTVBGOKORADNL-UHFFFAOYSA-N 558.689 4.467 30 40 KIEB CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc(I)c1OCC(=O)O 409061026 ZJWPGJWPQYZBDA-QRKVKSNLSA-N 582.372 4.085 30 40 KIEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Br)cc([N+](=O)[O-])c3OCC(N)=O)cc12 409297987 VBUZEZXKROKLKQ-UHFFFAOYSA-N 592.362 4.235 30 40 KIEB C=CCn1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)c([N+](=O)[O-])c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 409343943 ITMYVGNOLJXJBM-KMBIYUNPSA-N 542.617 4.156 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1O[C@H](C)CC 409408264 XCZMAFSIRRLEFN-ZBERQUOHSA-N 508.356 4.008 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(N)=O)c(Br)c1 1531326571 HHUWERMENKAVJJ-YCPBAFNGSA-N 556.642 4.274 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 2792821 WHEWDLNEIVFMHR-AFMDSPMNSA-N 522.554 4.163 30 40 KIEB N#C[C@@H](c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccc(Cl)cc1 6188846 ZLXGLYCDMSLPDB-SANMLTNESA-N 562.051 4.373 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1cccc(OC)c1 8416029 SBRDVWVGTPALPR-HDYLNDSGSA-N 519.594 4.418 30 40 KIEB C(=N/Nc1cc(N2CCOCC2)nc(N2CCOCC2)n1)\c1ccccc1OCc1cccc2ccccc12 8722611 NWUWGKJAYONAMI-NJZRLIGZSA-N 524.625 4.328 30 40 KIEB COc1cc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCN(C)C)ccc1O 8856754 XPSMOYLFSGGXFE-HHHXNRCGSA-N 516.594 4.428 30 40 KIEB COc1cc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2ccnc2)ccc1O 18032821 LMUYKQGCIUXQOY-OAQYLSRUSA-N 512.360 4.028 30 40 KIEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 35163927 PHDCYZJWGPXXPP-VWLOTQADSA-N 519.525 4.451 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2ccc(OC)c(OC)c2)nc1C 102482907 BENGXMMJNIGCJR-YDJIHCHBSA-N 526.542 4.411 30 40 KIEB COc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)ccc1OCc1ccccc1Cl 408727556 QKVVODQTLORGHS-RDRPBHBLSA-N 538.052 4.386 30 40 KIEB CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc(I)c1O 408799356 YRVNVNNLFPQXEM-SFHVURJKSA-N 517.319 4.137 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccccc2C#N)c(I)c1 408957924 USMHAKDUFGNJCO-IUXVCIAQSA-N 725.540 4.262 30 40 KIEB COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Br)c1OCC(N)=O 409303658 IVRAUQVLGKQPDJ-UHFFFAOYSA-N 547.365 4.327 30 40 KIEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl 409348763 SQOHUTRVIDMBOR-QGZVFWFLSA-N 603.532 4.465 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC 8892893 XPDAYGRBUVDXQV-DEOSSOPVSA-N 515.006 4.048 30 40 KIEB O=C(C[C@@H]1S/C(=N/S(=O)(=O)c2ccc(F)cc2)N(C2CCCCC2)C1=O)Nc1ccc(F)cc1 36629332 MVHUXAIBGLQNMR-LGADCTONSA-N 507.584 4.315 30 40 KIEB COc1cc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCN2CCOCC2)ccc1O 97969954 UBSMKOYDURFCJK-GDLZYMKVSA-N 558.631 4.199 30 40 KIEB CCOc1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3cc(Cl)ccc3OCC)c(=O)n2-c2ccccc2)cc1 101216190 FBQRZUSYDHPOPQ-WIVSVQHBSA-N 546.048 4.492 30 40 KIEB CCOC(=O)c1c(NC(=O)CSc2nc(-c3ccc(OC)cc3)c(C#N)c(=O)[nH]2)sc2c1CCCC2 103620730 KWZMJKYBHCMRKE-UHFFFAOYSA-N 524.624 4.165 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 103903821 XNLDWJANJVUEIF-PLMBTIQCSA-N 595.677 4.266 30 40 KIEB C=CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 408806652 GCPYVWFPMUQMSZ-CVGPFBNFSA-N 634.467 4.115 30 40 KIEB COc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc(Br)c1OCC#N 408853803 SJAIGBLYUYQIQT-YRNVUSSQSA-N 541.210 4.498 30 40 KIEB C#CCOc1ccc(Br)cc1/C=C1/C(=O)NC(=O)N(c2ccc(Br)c(C)c2)C1=O 408897318 IVQTXMKGDLGFAV-WJDWOHSUSA-N 518.161 4.198 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cn(Cc2ccc(F)cc2)c2ccccc12 408947659 JLGWZIYVAZDUCA-DOHLSTTDSA-N 615.662 4.349 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2cc(Cl)ccc2C)o1 408956389 RIUYFPHNUJWACT-YZZOYFOPSA-N 583.041 4.429 30 40 KIEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(Cl)c(OCC(=O)OC)c(OC)c2)C1=O 408998346 BBLBWXMRVSAWRH-PDGQHHTCSA-N 503.960 4.444 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409349871 RSHAJTMFFOUXCH-HNNXBMFYSA-N 514.007 4.126 30 40 KIEB N#Cc1ccccc1NC(=O)[C@H](OC(=O)c1ccccc1Cl)[C@@H](OC(=O)c1ccccc1Cl)C(=O)O 409375194 GYSLYCVORZCGIX-NHCUHLMSSA-N 527.316 4.339 30 40 KIEB CCOC(=O)c1sc(NC(=O)CSc2nnc(COc3ccccc3F)n2CC)c(C#N)c1C 409386355 SOVVXNODQBHCRQ-UHFFFAOYSA-N 503.581 4.165 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 4638440 ZVVUYEHJVGZWES-UIFDUCBYSA-N 579.646 4.435 30 40 KIEB Cc1ccccc1OCCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)cc1 9271576 PFLMQRIRGXVZGF-UUALVTFQSA-N 500.595 4.436 30 40 KIEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)c1 20329920 JDQVESYLBDJIBE-NFQMXDRXSA-N 520.626 4.099 30 40 KIEB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl 101299426 YLLJLCPFKOEIGM-IRSBPMFBSA-N 550.102 4.077 30 40 KIEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(Br)cc3)ccc2O1 102770813 DAGQQJZCOUXGEL-KZVIGXRYSA-N 522.399 4.481 30 40 KIEB CC(=O)O[C@@H]1C[C@H](O)[C@@]2(C)[C@@H](C[C@@H](OC(C)=O)[C@]3(C)[C@@H]2CC[C@]2(C)[C@@H](c4ccoc4)C(=O)[C@@H]4O[C@]432)C1(C)C 118917209 PVCLMZBWMWIHKX-VSTWMGLDSA-N 528.642 4.187 30 40 KIEB biogenic,in-vitro Cn1ccnc1Sc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1[N+](=O)[O-] 150451746 NKXGEJOUSOEIPD-RDRPBHBLSA-N 667.686 4.253 30 40 KIEB COC(=O)C1=C(C)N(c2ccc(F)cc2)/C(=C/c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)o2)C1=O 408841095 IWQATFWJUJWDKQ-LPYMAVHISA-N 530.961 4.428 30 40 KIEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OCC 408925733 SNUSAWBGEJLROP-DBXPASCUSA-N 562.713 4.319 30 40 KIEB COC(=O)COc1ccc(Br)cc1/C=C1\S/C(=N/c2ccc(N3CCOCC3)cc2)N(C)C1=O 408928821 KWSMROJVISPWMN-SXVBQMOPSA-N 546.443 4.071 30 40 KIEB COc1cc(Cl)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1OCC(=O)O 409299921 VYMOJZNBFWQFTO-UHFFFAOYSA-N 522.783 4.464 30 40 KIEB O=C(O)COc1c(Br)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409301911 BVRFXEIRRRSJHJ-UHFFFAOYSA-N 529.347 4.461 30 40 KIEB CC[C@@H](C)Oc1c(I)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1I 409361659 DOZPBUQLRUBMAA-LLVKDONJSA-N 589.171 4.371 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Br)ccc4OC(C)=O)c(=O)n32)cc1 2189731 ACGZGUNHKVCFIT-LWUPDDLQSA-N 597.487 4.051 30 40 KIEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(OC)c(OC)c4)[C@@H]3c3cccnc3)c2c1 35164023 REUPYHVVUKIZJK-SANMLTNESA-N 513.550 4.410 30 40 KIEB CCCCCCCCCCCC(=O)N[C@H](NC(=S)N[C@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl 100498030 SVKREBKHKOCTIE-DOTOQJQBSA-N 522.992 4.371 30 40 KIEB C=CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1OC 103858136 QALJEZIUMZQSLG-DHDCSXOGSA-N 583.176 4.294 30 40 KIEB COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CO/N=C1/C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 118918751 CWWFMLSGAXITSE-TYKIQVCLSA-N 550.696 4.455 30 40 KIEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)cc1OCC 408909740 HZIDHFLAHQWJSI-NYWCVASISA-N 512.584 4.438 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OCC#N)cc4)c(=O)n32)cc1 408928231 XWRGTBSYNXAVEN-QYTZQGLJSA-N 550.640 4.175 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1 408957928 USQRBAVVLXGOHN-CJJKPCLPSA-N 658.462 4.138 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(O[C@H](C)C(=O)O)c([N+](=O)[O-])c1 409305642 WILZUIWNPOLVPS-CYBMUJFWSA-N 547.362 4.153 30 40 KIEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Br)c(OCc2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])c1 409348417 PFNFKKMLMGVSSH-UHFFFAOYSA-N 540.286 4.142 30 40 KIEB C[C@H](Oc1cc(N(C)C)ccc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O)C(=O)O 1531161775 BSUYFTYVPDAEFZ-ASBHVJNYSA-N 515.408 4.257 30 40 KIEB CCOC(=O)COc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1I 1531383091 AOLCZHUWSOKRLR-JFLMPSFJSA-N 553.356 4.492 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(OC)c(OC)cc1OC 2073029 YWUJJPJXZVCFJY-CBZJRKILSA-N 523.582 4.264 30 40 KIEB O=C1C(NS(=O)(=O)c2cccs2)=C([n+]2ccc(CCCc3ccccc3)cc2)C(=O)c2ccccc21 2329072 ZHELPITUSPZGGN-UHFFFAOYSA-O 515.636 4.437 30 40 KIEB N#Cc1cc(C(=O)c2ccccc2OCC(=O)Nc2ccc3c(c2)OCCO3)cn(C2CCCCC2)c1=O 2652567 PMYSBQHYBSWGMK-UHFFFAOYSA-N 513.550 4.245 30 40 KIEB COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)c1C 8934765 BZFNYIHTPZQECO-RUZDIDTESA-N 537.657 4.016 30 40 KIEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(OC)c(OC)c1 9354281 ALTGRFTXKNFRKS-BFLOGMOSSA-N 508.615 4.181 30 40 KIEB N#CCOc1ccccc1/C=C1\N=C(c2ccc(NC(=O)c3cncc(Br)c3)cc2)OC1=O 16449488 SIVCDTBYSWKJLR-NDENLUEZSA-N 503.312 4.343 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC 20281349 GRQVZPZPGHDJIE-QFIPXVFZSA-N 517.420 4.386 30 40 KIEB C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@]13C=C[C@](C)([C@H]21)[C@]1(C3)C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@H]3[C@](C)(O)C[C@@H](CC(C)=O)[C@H]21 100549831 IUZHRBIHCJAQQJ-DMGSRSGVSA-N 550.692 4.072 30 40 KIEB C/C(=N/S(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 100770946 SSPQXRSAEFIZID-PJFJNZCFSA-N 542.639 4.024 30 40 KIEB Cc1cc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc2cc(C)on2)no1 102056969 MITDRAHGOCAHJI-UHFFFAOYSA-N 500.249 4.033 30 40 KIEB N#Cc1c(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@H]3[C@H]3[C@H]4C(=O)N(c5sc6c(c5C#N)CCCC6)C(=O)[C@@H]4[C@H]23)sc2c1CCCC2 102352910 CJIAIVVTPCBNRM-HFFFZWJTSA-N 594.718 4.284 30 40 KIEB O=C(O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccccc1I 102980664 DHEYNKQDLWYEOV-WSDLNYQXSA-N 566.333 4.144 30 40 KIEB C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(Cl)cc1)C(C(=O)OCC)=C(C(F)(F)F)N=2 103788748 MZHYFHHDOMTKMW-LUDQZLGDSA-N 546.954 4.006 30 40 KIEB CCOc1cc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCc1ccc(Cl)cc1Cl 408729992 DAEIZDUQBHYDQY-LQNQUEJISA-N 588.496 4.275 30 40 KIEB C#CCOc1ccc2ccccc2c1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OCC)cc1)C(C(=O)OCC)=C(C)N=2 408821465 HUTMONIUEZNBIO-ZIRCPPMYSA-N 552.652 4.362 30 40 KIEB CCOc1cc(/C=C2/C(=O)ON=C2C)cc(I)c1OS(=O)(=O)c1ccc(C)cc1 408937739 OJNLCGPSTNFORG-CXUHLZMHSA-N 527.336 4.082 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Br)c1 408938545 APRCKYZODYXTTE-RBUGYMAESA-N 698.527 4.457 30 40 KIEB CN1C(=O)/C(=C/c2ccc(O)c(I)c2)SC1=Nc1ccc(N2CCOCC2)cc1 408963326 NBCNNFYIKLQTKB-CUVVSLBBSA-N 521.380 4.067 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O[C@@H](C)C(=O)OC 409306115 YMZROYAIKHJGTN-KGLIPLIRSA-N 531.363 4.403 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1sc2c(c1C(=O)OCC)CCCC2 409348814 TWERRJXUGJFJTA-UHFFFAOYSA-N 569.709 4.251 30 40 KIEB C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)c2ccccc21 409390150 SORRJAUQKPEUBC-RITGCEONSA-N 578.090 4.143 30 40 KIEB O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 32639424 VDMRGEJTMRGFNX-LKPYKVMKSA-N 504.939 4.039 30 40 KIEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(Br)cc2)s1 101072912 DTFPXGMXYXNGLM-GHNGSUTGSA-N 514.357 4.007 30 40 KIEB COc1cc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])ccc1OCc1ccccc1C#N 408563908 BJZVTUNFINPVJW-DEEGFUGBSA-N 510.550 4.200 30 40 KIEB C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(I)cc3)c(OC)c2)C(=O)NC1=S 408903710 XCKVVIWFUZZYAM-CXUHLZMHSA-N 613.271 4.454 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc(I)c1O 409162558 XDMCYBOSZNIMJQ-RDJAHTEYSA-N 550.352 4.232 30 40 KIEB COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1OCC(N)=O 409221865 BEZNATISHHLUOJ-UHFFFAOYSA-N 531.447 4.295 30 40 KIEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 409247232 COXDBOFJZTXAHS-BUVRLJJBSA-N 572.574 4.451 30 40 KIEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c(Br)c1 409302559 GKGKQHYEBULVGS-UHFFFAOYSA-N 606.315 4.339 30 40 KIEB C=CCNC1=C2C[C@@H](C)CC(OC)=C(O)[C@@H](C)/C=C(\C)C(OC(=N)O)=C(OC)C=C/C=C(\C)C(=O)NC(=CC1=O)C2=O 1560410248 ZMVCJUSOUZPQGK-XURRHCFRSA-N 581.666 4.466 30 40 KIEB CC1=C[C@@H](CNS(=O)(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1 30881977 PPMYCUXILXLLNS-KLJDGLGGSA-N 504.656 4.269 30 40 KIEB biogenic,in-vitro O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F 101308414 BAWWYSRITVRDRV-CFCAOHIFSA-N 504.939 4.039 30 40 KIEB COC(=O)c1ccccc1NC(=O)COc1ccc(/C=C2/C(=O)N(c3ccc(C#N)cc3)N=C2C)cc1OC 101574515 CCIIJKOPFYSTDF-OEAKJJBVSA-N 524.533 4.177 30 40 KIEB C=CC[N+]1([C@@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1 118914405 YXRDKMPIGHSVRX-DKSZDZIASA-N 529.786 4.408 30 40 KIEB O=c1c2c3c(sc2ncn1/N=C/c1cc(I)c(O)c(I)c1)CCCC3 408733054 VHKKYGSVMQEDAV-QPSGOUHRSA-N 577.185 4.134 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(Br)c1OCC(=O)OC 408758282 IFLAZQFWAWFXJM-LICLKQGHSA-N 592.240 4.467 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(OCc2cccc(Cl)c2)cc1 408954128 PFTSDUFXHYJZAT-NJAOJLFESA-N 609.079 4.440 30 40 KIEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(CCC)C2=O)cc1I 409230466 DRRGSTNSVPHPMH-UKTHLTGXSA-N 553.159 4.354 30 40 KIEB COC1C[C@@]23O[C@]2(C1)[C@@H]1C=C[C@H]3N(C(=O)OCC(Cl)(Cl)Cl)N1C(=O)OCC(Cl)(Cl)Cl 1579317 JEZJZNFHTFMDFO-SVOMXUAMSA-N 545.030 4.156 30 40 KIEB CN(C)CCOc1ccccc1NC1=C(Cl)C(=O)C(Nc2ccccc2OCCN(C)C)=C(Cl)C1=O 1670300 MLWBJUVGWZVXCF-UHFFFAOYSA-N 533.456 4.144 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(-c5ccc(C(=O)O)cc5)o4)c(=O)n32)cc1 2049353 WTYWPFPBJURRBR-CMISJSSVSA-N 570.623 4.321 30 40 KIEB Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(C(C)C)cc1 8835849 BMPQMRCYAXHUOO-SANMLTNESA-N 502.615 4.067 30 40 KIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cc(Br)c(O)c(OC)c1 53334596 FMXCXYFUWFGYPP-HSZRJFAPSA-N 575.456 4.245 30 40 KIEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(O)cc1 102498761 UFXBTDQSLBJDIX-MIOXIQPJSA-N 542.632 4.424 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccccc2F)nc1C 102651586 MFVFEOMOJVVQPW-UHABRVIFSA-N 508.527 4.327 30 40 KIEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCc1cccc([N+](=O)[O-])c1 103857349 HCWFAPQBCKKVPG-UHFFFAOYSA-N 530.400 4.264 30 40 KIEB C=CCOc1c(I)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OCC 137649814 HZVFIBGXPHXFTI-PDGQHHTCSA-N 504.349 4.025 30 40 KIEB C#CCOc1c(I)cc(I)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OCC)cc1)C(C(=O)OCC)=C(C)N=2 408833762 UVOQYBQEBCFSFB-YMSBRDKKSA-N 754.384 4.418 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Br)cc(Cl)c4O)c(=O)n32)cc1 408846950 LROBMOQIXWJQRC-ZRELAVNMSA-N 589.895 4.485 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccccc2Cl)c(OC)c1 408937868 ABVRYBWNXFKZPP-MCOUPYJHSA-N 639.105 4.448 30 40 KIEB C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc(OCC)c1OCC 408953392 WDUUGWUBLLAXOF-WAWVYTBHSA-N 592.714 4.341 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OC)c1OCc1ccc(Cl)cc1 408958332 VSSNVWVYCOXWII-VWKYXUFQSA-N 639.105 4.448 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1 408981131 ZVXSEPALXBYKGD-LAUBZIAYSA-N 567.667 4.456 30 40 KIEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCC#N)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12 409101320 XVECWOUYRYFTSU-HMXFMCBNSA-N 566.683 4.168 30 40 KIEB C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1c(F)cc(F)cc1Br 409364838 MXFYMRYLSUIFGN-UHFFFAOYSA-N 536.402 4.474 30 40 KIEB COC(=O)COc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1OC 409403524 MOBACJWGZOLMKY-UHFFFAOYSA-N 522.355 4.269 30 40 KIEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCc1ccccc1C#N 409407914 WAAYVDJPUFDXSV-WWLNLUSPSA-N 506.356 4.049 30 40 KIEB COC(=O)C[C@@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccccc1 524730138 XAZOOWUNZASUEN-NGKZDAFWSA-N 500.931 4.439 30 40 KIEB biogenic CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(I)cc3)CC(=O)N2C)cc1 100213189 SBEWRRYRZCDFGF-JOGXUEJDSA-N 537.379 4.058 30 40 KIEB C=CCN1C(=O)/C(=C/c2cccc(I)c2F)S/C1=N/S(=O)(=O)c1ccccc1 100973380 RYNLLVWESAXYLR-ADXGTRPZSA-N 528.368 4.278 30 40 KIEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)c(C(F)(F)F)c2)cc1OC 101316918 XMVGJLXAPITCIB-NSNCSVBSSA-N 548.992 4.220 30 40 KIEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1OCC 103852730 UUFYUHOPRXVFBI-GXDHUFHOSA-N 552.365 4.225 30 40 KIEB C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1ccccc1OCC 110158564 FOFWHVAWGOOLRP-UHFFFAOYSA-N 530.448 4.286 30 40 KIEB O=C(O)COc1ccc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Br)NC2=O)cc1Br 408749989 VVMPKGXUJRHFTA-GIDUJCDVSA-N 557.176 4.475 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C 408934975 DWCSILRDJYGVEW-XXMKCSCWSA-N 582.078 4.150 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cccc(OC)c4OCc4ccc(C#N)cc4)c(=O)n32)cc1OCC 408946760 PSMXKDTUJVIWEB-IKUQAAPFSA-N 625.703 4.275 30 40 KIEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(OC)c(OCC(=O)OC)cc3Br)S2)cc1 408951067 HSYKWEDWYQFYKH-VXLYETTFSA-N 521.389 4.300 30 40 KIEB C=CCOc1c(I)cc(/C=C(\Sc2n[nH]c(C)n2)C(=O)O)cc1I 409195216 UJLJJMVXKBVQJO-GHXNOFRVSA-N 569.162 4.105 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)N2CCOCC2)c(Cl)c1 409301760 DMGRWALZVAQYSW-UHFFFAOYSA-N 568.255 4.148 30 40 KIEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409363035 UEOGGKPSAPHATQ-OAHLLOKOSA-N 514.007 4.126 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccc(OCC(N)=O)cc2)c1C 1531283254 PZEHZDVKWRRPGA-IPPBACCNSA-N 536.430 4.265 30 40 KIEB O=C1C(NS(=O)(=O)c2ccc(Cl)cc2)=C([n+]2cccc(Cc3ccccc3)c2)C(=O)c2ccccc21 2228350 LXIDCWSIJZPKPU-UHFFFAOYSA-O 515.998 4.445 30 40 KIEB COC(=O)C1=NO[C@]2(/C(C)=N\OC(C)=O)[C@H]1C[C@@H]1[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C 5225400 WDBOBNMZFPNSTI-KXCYJYJISA-N 514.619 4.344 30 40 KIEB biogenic CCOc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)ccc1OCc1ccc(F)cc1 100228126 WTHOJGIIBZPKMA-NDZAJKAJSA-N 535.624 4.261 30 40 KIEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccnc1 102526146 ZTYGWNCZCKTDKY-DFXXOVSGSA-N 527.621 4.113 30 40 KIEB C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1OC 408760857 AHBJQIFHTNPJIX-CPNJWEJPSA-N 509.356 4.173 30 40 KIEB C#CCOc1c(Br)cc([C@@H]([C@@H]2C(=O)CC(C)(C)C[C@@H]2O)[C@@H]2C(=O)CC(C)(C)C[C@H]2O)cc1OC 408811872 MELMOEUSPQJYRJ-IHDINZNASA-N 535.475 4.286 30 40 KIEB O=C(O)COc1c(Br)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1I 408932137 UNNQMSYHTSAKDI-SSDVNMTOSA-N 545.171 4.104 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(OCc2ccc(C#N)cc2)c(Br)c1 408949540 LPXBGKLECDVHEF-MASMTZKFSA-N 678.540 4.420 30 40 KIEB C=CCc1ccccc1OCCOc1c(I)cc(/C=N/NC(=S)NCC)cc1OC 408972121 SJGDGEOSCKYBOE-MFKUBSTISA-N 539.439 4.304 30 40 KIEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12 409219054 INGKZCDAHLBSIR-DCZVXIPRSA-N 583.619 4.415 30 40 KIEB CC(C)(O)C(=O)O[C@]1(C)CO[C@@]23CC[C@]4(C)[C@](O)(CC[C@H]5Cc6c([nH]c7cc(Cl)ccc67)[C@]54C)C2=CC(=O)[C@H]1O3 514288152 RPVALKVDXNGLQH-DEEOJZDSSA-N 570.082 4.270 30 40 KIEB biogenic,in-vitro CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OCC)c(OCC(N)=O)cc1Br 1531304637 NBRSNJBRQXZDGI-KBKYJPHKSA-N 566.250 4.019 30 40 KIEB Cn1c2ccc(Br)cc2c2nnc(N/N=C\c3cccc(I)c3)nc21 31895899 FZVZZYUVFPXFIV-UKWGHVSLSA-N 507.133 4.330 30 40 KIEB CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)ccc1OCc1ccccc1 102600377 MFWANFNFZXMBET-MIOXIQPJSA-N 558.631 4.419 30 40 KIEB COc1ccc(/C=N/Nc2nc(=Nc3cccc(C)c3C)nc(N3CCC(C)CC3)[nH]2)c(OC)c1OC 408975728 MCRSDCKJPADUAG-LQKURTRISA-N 505.623 4.362 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O[C@H](C)C(=O)OC)c(OC)c1 409299841 SHPRPUIQUPKBRM-GFCCVEGCSA-N 567.234 4.315 30 40 KIEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(I)c1OCC(=O)N1CCOCC1 409307171 TZHSWOCTKKUFFE-UHFFFAOYSA-N 630.483 4.177 30 40 KIEB CCCCCC(=O)O[C@H]1[C@H](C)[C@]2(O)[C@H](C=C(CO)C[C@@]3(O)C(=O)C(C)=C[C@@H]32)[C@H]2C(C)(C)[C@@]12OC(=O)CCCCC 2061000839 XGPRSRGBAHBMAF-NYWOTGPZSA-N 560.728 4.193 30 40 KIEB O=S(=O)(/N=C1/CCCN1)c1cccc(NS(=O)(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1 12546662 PNWMUQISJRYCDW-UHFFFAOYSA-N 513.685 4.426 30 40 KIEB Cc1ccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1C 101318326 JJRMZFLTMJJAGP-KHALBCJQSA-N 543.711 4.041 30 40 KIEB CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)c1 102526011 HRQHOSSIBMRYFD-XKHRQMKWSA-N 534.653 4.333 30 40 KIEB CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1OC 102887021 SNYSTTALDXORKB-UUALVTFQSA-N 547.608 4.354 30 40 KIEB C[C@@H](CC(=O)C[C@@H](C)C(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@@H]3O 257478605 LWPLEHFGBRFRKI-LGKYALQSSA-N 516.675 4.132 30 40 KIEB endogenous,in-man CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccccc3C#N)c(=O)n2[C@@H]1c1ccccc1 408927841 SBWPAYPPXATFEE-YNMQQHPQSA-N 535.625 4.249 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1 408940633 CEJKZQNLBUPMGH-BVTFRONHSA-N 609.079 4.440 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCC)c(Br)c1 408955030 PZZWHMBOKPORIG-MKMZGFOXSA-N 625.904 4.022 30 40 KIEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(I)c(OCC(=O)OC)c(OC)c2)C1=O 408996304 HJGRRGFHDDGFHP-PDGQHHTCSA-N 595.411 4.395 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1 409075196 PNKGSBIFOGWFTI-HZHRSRAPSA-N 550.564 4.305 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1 409285906 PDSRMMFEDNBPCN-UHFFFAOYSA-N 510.300 4.260 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)OC)c([N+](=O)[O-])c1 409302600 JQAGLTIEHFLORW-CYBMUJFWSA-N 547.362 4.023 30 40 KIEB COC(=O)COc1ccccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccc(OC)cc1OC)C3=O 524729708 FRZGWBAZIBJXHA-QMFCMINHSA-N 516.502 4.313 30 40 KIEB biogenic COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc(Br)c1OCc1ccccc1 1528843178 SFTNLTYEPBXAOU-GBTMUOMHSA-N 507.384 4.424 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 2731835 VOJKMOXVLAGJIR-MYUZEXMDSA-N 537.609 4.272 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(OC)c1OC 100575906 IOLNUWZGAJNUSU-XHCCPWGMSA-N 537.609 4.272 30 40 KIEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F 101311602 SKQQWZRODFLGQZ-JLBSRVSVSA-N 517.829 4.086 30 40 KIEB COc1cc([C@@H]2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc(I)c1O 102046313 JHOYBCRJWWZQCN-GOSISDBHSA-N 529.334 4.049 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)c1ccc(Br)cc1 103250902 JVDXDJCABBRGFV-UHFFFAOYSA-N 531.432 4.149 30 40 KIEB C=CCSc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)s1 223554855 KEQPEXXJLNJYPQ-UHFFFAOYSA-N 509.447 4.028 30 40 KIEB C#CCOc1c(I)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1I 408932692 YQKPNZKQAMJSGJ-OEAKJJBVSA-N 572.184 4.495 30 40 KIEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1Cl 408934044 KWJWLEAREGPSEJ-XKKBFUJGSA-N 587.481 4.134 30 40 KIEB C#CCOc1cc(Br)c(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1OC 408945676 XQWABHVISSVJNI-CRCYZHLCSA-N 625.541 4.369 30 40 KIEB Cn1c(=O)c2c(nc(Oc3cccc(C4C5=C(CC(C)(C)CC5=O)OC5=C4C(=O)CC(C)(C)C5)c3)n2C)n(C)c1=O 408976803 UADOFPKCICIYQB-UHFFFAOYSA-N 558.635 4.163 30 40 KIEB CC12c3ccccc3C(C=O)(c3ccccc31)[C@H]1C(=O)N(c3ccc(I)cc3)C(=O)[C@H]12 408994963 JZVCUULPYDWPSU-OBBBYGQCSA-N 519.338 4.215 30 40 KIEB C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OCC 409032658 MEDKRVRYNJQMIP-GOOXQAOHSA-N 630.504 4.366 30 40 KIEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1OCC 409196410 USLKEZJKTAZZOW-HKOYGPOVSA-N 507.612 4.035 30 40 KIEB COc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc(I)c1OCC(N)=O 409218827 HLXRJWGBNKTEPC-UHFFFAOYSA-N 592.474 4.479 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCO)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547139111 JWFKMGREVYEHFA-AZMQUPJVSA-N 576.067 4.096 30 40 KIEB biogenic C#CCOc1c(Br)cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)cc1OC 3768685 WFBYEUJWQBIBNY-ATVHPVEESA-N 503.399 4.016 30 40 KIEB CCOc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccc(OC)cc2)cc1OC 12529139 CKXVYQQWFMEATB-BUVRLJJBSA-N 500.533 4.258 30 40 KIEB C=CCOC(=O)C1=C(NCCc2ccc(OC)c(OC)c2)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@@H]1c1ccccc1 22146276 AGRGVNONJPJBBF-RDLJJFNOSA-N 535.637 4.103 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1OC 94988288 AHCYJHMNEBNVJX-WXTAPIANSA-N 517.582 4.282 30 40 KIEB O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccs2)/C1=C(\O)c1ccc(OCc2ccccc2)cc1 102549229 FROOJYKGRLLEHB-NPJIAGGLSA-N 504.608 4.081 30 40 KIEB CC(/C=C/C=C\C=C/C=C\C=C/C(=O)C1=C(O)[C@H](CCC(=O)O)N(C)C1=O)=C\[C@H](C)[C@@H](O[C@H]1C[C@@H](O)[C@@H](O)[C@@H](C)O1)C(C)C 104270293 HAZLQDHRVYLCDC-LWUUTARLSA-N 613.748 4.334 30 40 KIEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc1OC 408809906 SQEFJJUHQRHLFG-NTEUORMPSA-N 552.752 4.493 30 40 KIEB Cc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(/C=N/N5C(=O)[C@H]6[C@H]7C=C[C@@H](C7)[C@H]6C5=O)(c5ccccc54)[C@@H]3C2=O)cc1 408865997 CZXMZHCKFKUYCN-WYIMHTQSSA-N 553.618 4.339 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4ccccc4OCc4ccc(C#N)cc4)c(=O)n32)cc1OCC 408935400 DTDLASULAJFPCK-IKUQAAPFSA-N 595.677 4.266 30 40 KIEB C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC 409034929 IMSOXBQZJVKYAL-MFCBUNOESA-N 655.567 4.377 30 40 KIEB C#CCOc1c(I)cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC 409068090 SQYCZBYHOWKCNS-LICLKQGHSA-N 522.726 4.453 30 40 KIEB CCOC(=O)[C@H](C)Oc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(CC)C2=O)cc1 409152997 GYFZEOUGBIIYTL-ADOCIPKTSA-N 537.638 4.113 30 40 KIEB CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)O 409326676 NAYPKJYQOYPVKN-CYBMUJFWSA-N 547.362 4.325 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(=O)OC)c([N+](=O)[O-])c1 1531325259 FKYPNERBOMIDRV-OPEKNORGSA-N 551.781 4.497 30 40 KIEB CCN1C(C(=O)c2ccccc2)=C(Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc2S1(=O)=O 716104 NSCDFAIPHLXZER-UHFFFAOYSA-N 514.607 4.172 30 40 KIEB CCOc1ccc(-n2c(C)cc(/C=c3\sc(=C(C#N)C#N)n(-c4ccc(OCC)cc4)c3=O)c2C)cc1 12549771 CIMMXTGPMIVVGE-YUMHPJSZSA-N 510.619 4.131 30 40 KIEB CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(OCc2ccccc2)c1 20533553 ABJSCAFSCPIVCI-HHHXNRCGSA-N 514.578 4.177 30 40 KIEB CCCCCCCCNc1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N([C@@H]2CCS(=O)(=O)C2)C1=O 101269294 OFKNOQPRWZDFLU-WRDGEJPTSA-N 548.756 4.164 30 40 KIEB Cc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c(C)n1-c1ccccc1I 408590668 QDRPBMIVNFBXGT-LNWNWJNUSA-N 511.363 4.086 30 40 KIEB C#CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)cc(I)cc1OC 408826084 BNDWENYITBCYSH-QCHPHUCNSA-N 648.906 4.077 30 40 KIEB CC/N=C1\S/C(=C\c2cc(I)cc(I)c2OC)C(=O)N1CC 408848518 XBGISXMEFQSKSK-WRFIWQJHSA-N 542.180 4.217 30 40 KIEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1OCC 409009120 WINNLEQKHJAEPX-HAVVHWLPSA-N 631.492 4.087 30 40 KIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(=O)Nc1ccccc1 409277867 BKNQSYHJTFWVLJ-UHFFFAOYSA-N 534.414 4.433 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409353912 UOHJGCFAUWVHLP-QHCPKHFHSA-N 521.643 4.499 30 40 KIEB N#Cc1ccccc1NC(=O)[C@H](OC(=O)c1ccc(Cl)cc1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)O 409376408 XYGAHTXSNDLAFR-NHCUHLMSSA-N 527.316 4.339 30 40 KIEB CCOC(=O)C1=C(C)N=C2SC(/C(O)=N/c3ccc(C(=O)OC)cc3)=CC(=O)N2[C@@H]1Cc1cccc(OC)c1OC 2729810 JWHKLRPTIUUTFD-HXUWFJFHSA-N 579.631 4.356 30 40 KIEB CCOc1cc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2Cc2ccco2)cc(OCC)c1OCC 97967641 GVFKGLNRRWDZAT-CDSHQWRTSA-N 567.602 4.408 30 40 KIEB CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1 101319229 PQBPMKJSGCIDMX-SGZVCAFASA-N 506.093 4.339 30 40 KIEB CC(=O)O[C@H]1C[C@@H]2C(C)(C)[C@H](OC(C)=O)C[C@H](O)[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](c4ccoc4)C(=O)[C@@H]4O[C@@]43[C@]12C 118917208 PVCLMZBWMWIHKX-MYLCBNAESA-N 528.642 4.187 30 40 KIEB biogenic,in-vitro C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1I 408850651 QIQPOZSEBOMOMQ-GZTJUZNOSA-N 502.308 4.139 30 40 KIEB COc1cc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OCC#N)cc4)c(=O)n32)ccc1C 408984279 GHBNXGYOMWEPHN-YNMQQHPQSA-N 550.640 4.093 30 40 KIEB COc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2C)cc(Br)c1OCC#N 408987800 YIZZHKWUOXNHNX-IBGZPJMESA-N 501.406 4.100 30 40 KIEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(I)cc(I)c2OC)S1 409080992 OUZHHBXBXNAFJW-JYRVWZFOSA-N 627.238 4.252 30 40 KIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC(C)C)c(I)c1 409275256 IDGJGRKHMPTGOE-UHFFFAOYSA-N 584.208 4.285 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(N)=O)c([N+](=O)[O-])c1 1531275603 RUYROTKREDTORE-JKPUNKBFSA-N 581.221 4.090 30 40 KIEB O=C1/C(=N\Nc2ccc(I)cc2)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1 8872078 VNBHUQFERFYEJC-GFMRDNFCSA-N 511.279 4.418 30 40 KIEB Cc1cc(C)nc(N/C(=N/C(=O)COc2cccc3cccnc23)NCCc2c[nH]c3ccc(F)cc23)n1 18088300 SIAWKRWXQWPPLQ-UHFFFAOYSA-N 511.561 4.468 30 40 KIEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 32635361 AIRYRLCNRDRNGS-JLBSRVSVSA-N 505.832 4.327 30 40 KIEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(OC)c(OC)c4)[C@H]3c3cccnc3)c2c1 35164021 REUPYHVVUKIZJK-AREMUKBSSA-N 513.550 4.410 30 40 KIEB COc1cc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC 103910670 LJIGCLVESUPCJN-IUKMQXEJSA-N 526.630 4.039 30 40 KIEB CCOc1cc(/C=N/NC(=S)NC)cc(Br)c1OCCOc1ccc(Br)cc1 408971416 OEQLIMOWCCNCMI-FSJBWODESA-N 531.270 4.496 30 40 KIEB COC(=O)COc1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1I 409094063 BTACMHRXHPBHSL-GZIVZEMBSA-N 523.205 4.216 30 40 KIEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Br)c1OCc1cccc(C(=O)O)c1 409105181 HEEPNEFBFPBORC-BHGWPJFGSA-N 501.293 4.484 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O 409333966 GJZBTENGJSBDQU-QPJBPQEWSA-N 578.687 4.038 30 40 KIEB CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 409351731 YPSZMRJDHHDSQB-UHFFFAOYSA-N 515.064 4.424 30 40 KIEB N#Cc1ccccc1COc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1I 409401401 YBEPOKJIIXHLSR-NDENLUEZSA-N 521.314 4.203 30 40 KIEB N#Cc1c(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)oc(-c2ccccc2)c1-c1ccccc1 2622154 GDYCDPDUGBAECM-UHFFFAOYSA-N 571.611 4.302 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1cccc(OC)c1 8416038 SBRDVWVGTPALPR-RCXJIHSJSA-N 519.594 4.418 30 40 KIEB CCCn1/c(=N/C(=O)c2cc(OCC)c(OCC)c(OCC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 11690833 XVSVGTUWHLFLOC-HMZBKAONSA-N 529.597 4.177 30 40 KIEB O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1N/N=C/c1ccc(N2CCOCC2)cc1 12599421 JBXYLZQLIQJOLZ-PCLIKHOPSA-N 515.979 4.332 30 40 KIEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCc1cccc(F)c1 59139911 QRPCQNGKYAKENH-UHFFFAOYSA-N 503.393 4.494 30 40 KIEB Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/NCCO)C(=O)C(O)=C3C(C)C)/C(=C/NCCO)C(=O)C(O)=C2C(C)C 100080673 MTQWHAXTXSEPHK-JZTLMNBPSA-N 604.700 4.243 30 40 KIEB CCCCCCCCn1c(=N)c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3cccc(C)c3nc21 101151482 CFOABLWGRAQNST-UHFFFAOYSA-N 515.614 4.456 30 40 KIEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1 101317590 UHPURUXCHVWECC-KPTISMGKSA-N 510.612 4.249 30 40 KIEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(O)cc1 102732375 UBLMLYYITRJJOR-TXTDGAROSA-N 528.605 4.034 30 40 KIEB Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)cc1 102894207 INOLNEXBSXLWHL-TXTDGAROSA-N 527.621 4.113 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(NC(C)=O)cc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 102930009 YDQDRGZWNNVUPE-IUKMQXEJSA-N 502.523 4.297 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 103904280 HZCLNMYAWKJOOG-ZMTYCLHQSA-N 625.703 4.275 30 40 KIEB Cc1ccc(C2=NN(C(=O)COc3ccc([N+](=O)[O-])cc3)[C@](O)(C(F)(F)C(F)(F)C(F)(F)F)C2)cc1 408563353 LHMGPBIYXKMYMA-GOSISDBHSA-N 523.361 4.440 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)cc(OC)c1OCc1ccc(C#N)cc1 408940588 CDDWHRJXHMRHII-KZNUISKVSA-N 708.566 4.429 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2cccc(Cl)c2)o1 408945396 HLZLZSLGANDKRN-MSNSGGQWSA-N 569.014 4.121 30 40 KIEB C#CCOc1c(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc(I)cc1OC 409039453 WQEXNHIUNMSOHG-FQKMCRJQSA-N 702.567 4.219 30 40 KIEB O=C(COc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O)N1CCOCC1 409296410 HUJGMYQTUSQHDH-UHFFFAOYSA-N 581.507 4.110 30 40 KIEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 409368766 LHYFJZNAWAPKKG-PYHKOKMFSA-N 522.355 4.323 30 40 KIEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1O[C@H](C)C(=O)O 409401034 BRRIFYGGBLVBPV-OAHLLOKOSA-N 569.355 4.411 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O)c(I)c1 1531245191 SHUBROGUVPZRGN-UFFVCSGVSA-N 512.145 4.304 30 40 KIEB C[C](CC(=O)C[C@@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](OC(C)=O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O 1560404593 NUFNRHRHKHZEKP-IXFGYLHJSA-N 569.671 4.048 30 40 KIEB CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc24)C(C(C)=O)=C(C)N=3)ccc1O 708493 UEXBLUZDNRXIQN-JYXZFHPPSA-N 514.603 4.090 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccc(OC)c(OC)c1 8415957 HZAYZYLJKIRBKJ-LNYUQPRGSA-N 549.620 4.426 30 40 KIEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccncc4)nn3c2=O)cc1C 13810452 JIJBRFKUGJCSQA-UQQQWYQISA-N 518.602 4.487 30 40 KIEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(CCN4CCOCC4)Cc4cc(OC)ccc4OC)[C@H]3C[C@H]12 20759529 TZFPNBBHWXEWSL-JDDLMUDESA-N 512.691 4.152 30 40 KIEB biogenic CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(Br)c2)c1C 53319289 ALWFTOCGMAXLCK-QFIPXVFZSA-N 555.429 4.436 30 40 KIEB O=C(C[C@@H]1S/C(=N/N=C2\C(=O)Nc3ccccc32)N(c2ccc(O)cc2)C1=O)Nc1ccc(Br)cc1 100844161 LJPZZANOQBKRAS-FHRUIIQFSA-N 564.421 4.344 30 40 KIEB CO[C@H]1O[C@H]2CC[C@H](c3ccccc3)O[C@@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1 101133324 UZBDQNWGGGMJJG-YOHLAYOSSA-N 588.700 4.443 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccccc2F)nc1C 102546449 MFVFEOMOJVVQPW-RTDSZZKTSA-N 508.527 4.327 30 40 KIEB COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1 102894961 KDQAZTACHMYNLI-JDDIYYEHSA-N 532.574 4.390 30 40 KIEB COc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3OC)N(/N=C/c3ccc4c(c3)OCO4)C2=O)c([N+](=O)[O-])c1 103006488 UGULTKGUZBMTMF-RYIUDTHWSA-N 577.575 4.335 30 40 KIEB COc1cc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])ccc1OCc1ccccc1C#N 408563916 BJZVTUNFINPVJW-UMDVNSCSSA-N 510.550 4.200 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 408959383 ZLZXXMHLUZCDFW-GOKDELJFSA-N 614.011 4.029 30 40 KIEB C[C@H]1CCCCN1c1nc(=Nc2ccccc2F)nc(N/N=C/c2cc3c(cc2Br)OCO3)[nH]1 408976695 SJSLABJGLKIIHX-IETDBYTCSA-N 528.386 4.492 30 40 KIEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC 409102937 WURYKOQHENOQAD-ASSGYOTOSA-N 552.096 4.330 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)O)c(I)c1 409306798 PZGWGRVBMNCHEB-NSHDSACASA-N 570.181 4.060 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)OC)cc1Br 409325219 XWKVFNBHHWDWIN-UHFFFAOYSA-N 567.234 4.317 30 40 KIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(O)cc2)cc1 9210124 WSSIAWSIDOPKDG-FQEVSTJZSA-N 506.536 4.291 30 40 KIEB O=[N+]([O-])c1cccc(-c2ccc(/C=N\Nc3nc(Nc4ccc(F)cc4)nc(N4CCOCC4)n3)o2)c1 12428908 JABFKKUHOWKURP-YSMPRRRNSA-N 504.482 4.205 30 40 KIEB C/C1=C/[C@@H](C)C/C=C\[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)CCC(=O)C1=O 100006378 RIZAHVBYKWUPHQ-QOEKROCASA-N 528.649 4.265 30 40 KIEB in-vitro Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21 101313143 VWGBDSPPSXIHDO-JLELSEFFSA-N 543.892 4.400 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1 101314081 VCSLOERUAYXLCE-BKVWXUFMSA-N 568.092 4.217 30 40 KIEB C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1I 408802771 HFDVYDCKWSONNV-WLJFKGHSSA-N 728.321 4.159 30 40 KIEB C=CCN1C(=O)/C(=C\c2cc(I)c(OCc3ccc(Cl)cc3)c(OC)c2)C(=O)NC1=S 408902284 GYJYVWOBHVXBEA-SXGWCWSVSA-N 568.820 4.345 30 40 KIEB C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1cccc(OC)c1)C(C(=O)OCC)=C(CCC)N=2 408926911 VACKLPHZNZKIDJ-KDSDTBODSA-N 595.515 4.362 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(OC)c(OCc2cccc([N+](=O)[O-])c2)cc1Br 408946870 IVLGZNBNYRMHRV-OSRUQFIUSA-N 728.553 4.465 30 40 KIEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c(Cl)c1 409305439 NCVGWOWYTJZBOR-UHFFFAOYSA-N 547.837 4.056 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1 409364955 WWBUOWMSMUJFSQ-UHFFFAOYSA-N 520.398 4.130 30 40 KIEB Cc1cccc(COc2c(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc(Br)cc2[N+](=O)[O-])c1 409405506 HKIOWBZXVGFLOK-SNHGZMDHSA-N 510.344 4.386 30 40 KIEB CC1=C[C@H](C)CC=C[C@@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@]23C(=O)CCC(=O)C1=O 1069996287 RIZAHVBYKWUPHQ-MGNWGYKTSA-N 528.649 4.265 30 40 KIEB in-vitro COc1cc(/C=N/Nc2nc(=Nc3cc(Cl)c(C)cc3Br)nc(N3CCOCC3)[nH]2)cc(I)c1O 408718981 DCGIUBUFXDXQBA-KBKYJPHKSA-N 674.725 4.363 30 40 KIEB C#CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC 408821403 GZHHHWHJKXKDPY-OWXSRONMSA-N 595.515 4.280 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)cc(OC)c1OCc1ccc(C#N)cc1 408948994 LFXPOCYDSIZTKF-KZNUISKVSA-N 755.566 4.271 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 408958146 VIRRYRVTVYDTIK-HDGASZAJSA-N 658.462 4.138 30 40 KIEB C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)cc1 409046586 KSJJCPFOXKEXAF-OCEWKHMESA-N 551.064 4.253 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(=O)N2CCOCC2)c(OCC)c1 409324090 QYDAWGHWSWKFRI-UHFFFAOYSA-N 683.341 4.235 30 40 KIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCC(=O)Nc1cccc(F)c1 409347926 PACOOCPPGRNATH-UHFFFAOYSA-N 555.360 4.302 30 40 KIEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(F)cc2)nc1C 98046570 MDORQXDUOWYZIF-NRFANRHFSA-N 536.537 4.488 30 40 KIEB COc1ccc([C@@H]2[C@H](C(=O)OC(C)(C)C)/C(=N/NS(=O)(=O)c3ccc(C)cc3)C[C@](C)(O)[C@H]2C(=O)OC(C)(C)C)cc1 100242258 UGFTYSJCHIAVBK-CPQOVNQFSA-N 602.750 4.492 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N[C@@H]3S/C(=C\c4ccc(OCC(=O)O)cc4)C(=O)N32)cc1 100307351 IULFRWXTLHYZAF-FAAKZMQISA-N 536.606 4.096 30 40 KIEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC 101310325 FBVPATMHDCDPFX-YJMWBXFMSA-N 562.663 4.118 30 40 KIEB COc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccccc3)N(CCc3ccccn3)C2=O)c([N+](=O)[O-])c1 102962185 YTPCJFWOFVWODJ-GOTSBPSXSA-N 505.556 4.201 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 103722969 GHFBGHGGWUPLPE-UHFFFAOYSA-N 535.548 4.161 30 40 KIEB COc1ccc(C2=NN(C(=O)COc3ccc(C#N)cc3)[C@](O)(C(F)(F)C(F)(F)C(F)(F)F)C2)cc1 408564166 VHCPEXPZBXFLRB-LJQANCHMSA-N 519.373 4.104 30 40 KIEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(I)c1OCc1ccc(C(=O)O)cc1 408750643 PUUJVHKRHLTEGJ-VROXFSQNSA-N 548.293 4.326 30 40 KIEB CC12c3ccccc3C(C=O)(c3ccccc31)[C@@H]1C(=O)N(c3cccc(I)c3)C(=O)[C@@H]12 408919476 YLJZORBYSYJDEM-UXJBYQTMSA-N 519.338 4.215 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccccc1OCc1ccc(Cl)cc1 408958256 VJODFIAAGZCPII-KKPDBWAYSA-N 609.079 4.440 30 40 KIEB C(=N/Nc1cc(N2CCOCC2)nc(N2CCOCC2)n1)\c1ccc(OCc2cccc3ccccc23)cc1 408969168 ILVJFZGTLFTDGC-NJZRLIGZSA-N 524.625 4.328 30 40 KIEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OCC 408989615 UJQAGHPYAXLRFB-HXQACLMCSA-N 594.689 4.355 30 40 KIEB CCOc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCc1ccccc1C#N 409140256 QMHSGGGRBPUFAE-GIJQJNRQSA-N 517.357 4.419 30 40 KIEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(OC)c1OCc1ccc(F)cc1 409146373 TYCBTFQMGXPCGR-HZHRSRAPSA-N 526.586 4.037 30 40 KIEB COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCC(N)=O 409305920 XRUNUNOJNNEAGR-UHFFFAOYSA-N 586.668 4.453 30 40 KIEB C=CCOc1ccc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1I 409386285 PEYLIZQZZNICLY-LICLKQGHSA-N 525.320 4.472 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc(Cl)c1OCC(=O)O 14408292 ATVIXOHYTHOODQ-GAPQIFSQSA-N 516.937 4.038 30 40 KIEB COc1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 101316418 URLMNQMVGVBKOF-XKDWDYKJSA-N 580.128 4.086 30 40 KIEB Cc1ccc(S(=O)(=O)N(C)C)cc1/N=c1\scc(-c2ccc([N+](=O)[O-])cc2)n1/N=C1\C(=O)Nc2ccccc21 109892403 VHEUUHKBEKVOPX-SGEDCAFJSA-N 562.633 4.120 30 40 KIEB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(I)c1OCc1ccccc1C#N 205855174 ZIKBPWIYNDVNNU-CIAFOILYSA-N 603.438 4.409 30 40 KIEB C=CCOc1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 408613371 WQOWLKMJJCHCJM-UHFFFAOYSA-N 511.556 4.311 30 40 KIEB COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(Br)c1OCC#N 408765387 LKNZCVLYKCYMEM-RIYZIHGNSA-N 549.175 4.097 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1c(C)n(Cc2ccc(C#N)cc2)c2ccccc12 408959419 ZOSLSHGUJZTQIE-WPLAXDOMSA-N 636.709 4.390 30 40 KIEB C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OCC 409088937 HQNDDABQHFLIQU-RMNLPTLGSA-N 579.678 4.293 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)OC)c([N+](=O)[O-])c1 409321295 FKYPNERBOMIDRV-UHFFFAOYSA-N 551.781 4.497 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)O)c(OC)c1 409330612 BUYDXZNZXHTCAA-KGLIPLIRSA-N 502.365 4.415 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OCC)c(O[C@@H](C)C(=O)O)c([N+](=O)[O-])c1 1531231764 WILZUIWNPOLVPS-XIXVAHAYSA-N 547.362 4.153 30 40 KIEB COC(=O)C1=C(C)[C@]2(C)C[C@@H]3[C@](C)(CC[C@@H]4C(C)(C)OC(=O)C[C@H](OC(C)=O)[C@@]43C)OC2=C(C)C1=O 1772591497 ZBMFKBZJWFYVTQ-AHHMHSCRSA-N 502.604 4.208 30 40 KIEB O=C(Oc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 8872271 OIYPSFOTBSGZBF-MTDXEUNCSA-N 575.586 4.334 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1Br 100961146 XMSMXNWSXIWYSX-VGOFMYFVSA-N 522.124 4.029 30 40 KIEB COCCN1C(=O)/C(=C/c2cc(I)c(O)c(OC)c2)S/C1=N/c1ccccc1 101634111 WPICIHHIHLWOSP-RORPNGENSA-N 510.353 4.256 30 40 KIEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC 102526309 ZSLZIGNHUXZOOB-TXTDGAROSA-N 552.668 4.334 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 105864847 SFPISXAGSMZNSE-OAHLLOKOSA-N 530.448 4.457 30 40 KIEB N#CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1 226083888 SPMZGNCNZVAVNA-UHFFFAOYSA-N 500.374 4.333 30 40 KIEB Cc1ccc(C2=NN(C(=O)COc3ccc(C#N)cc3)[C@@](O)(C(F)(F)C(F)(F)C(F)(F)F)C2)cc1 408563173 JIBHQGVDHIIRJC-IBGZPJMESA-N 503.374 4.404 30 40 KIEB COc1cc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)ccc1OC(=O)c1ccccc1I 408725010 CQCGDBJJXPZQEF-UXHLAJHPSA-N 651.465 4.152 30 40 KIEB C#CCN1C(=O)S/C(=C/c2cc(I)c(OCc3cccc(C(=O)O)c3)c(OC)c2)C1=O 408918088 FXOBSENJXXNJCS-WOJGMQOQSA-N 549.342 4.247 30 40 KIEB C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC 409035301 PMUDKEKMZWCUKR-FQWPPLDYSA-N 569.477 4.134 30 40 KIEB CCOC(=O)COc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409402423 FDRSXXPGYWUBIU-UHFFFAOYSA-N 506.902 4.449 30 40 KIEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCC(=O)Nc1ccc(Cl)cc1 409405227 NPGAOICFMADNPC-YKTUVVHCSA-N 605.816 4.112 30 40 KIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@]23C(=O)N(CCCC)c2ccccc23)cc1 9557124 UEHUUSMPPDKUKH-RCRUUEGKSA-N 516.594 4.310 30 40 KIEB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)C[C@@H](O)[C@@H]3[C@@]2(C)CC1 118921909 SPTOLOJYYBEELD-LCCBKOBYSA-N 591.749 4.425 30 40 KIEB C#CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC 409032591 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C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(Br)cc1)C(C(=O)OCC)=C(C)N=2 104625864 KTYUXMDKWCXGRZ-RNHBDSLOSA-N 539.451 4.126 30 40 KIEB C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1OCC 408808595 MQSGUYSQWKHRSA-GXDHUFHOSA-N 550.736 4.022 30 40 KIEB C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1I 408826764 KSOMJCBUXVLVKO-MKWGYRPRSA-N 642.515 4.202 30 40 KIEB CCOC(=O)COc1c(I)cc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3C)N(C)C2=O)cc1OC 408932672 DLCNWBIXTRVRFK-NSFAGWGPSA-N 610.426 4.482 30 40 KIEB C=CCN1C(=O)N/C(=C/c2cc(I)c(OCc3ccc([N+](=O)[O-])cc3)c(I)c2)C1=O 409148944 UUIOSZIPHJIVEG-LICLKQGHSA-N 631.164 4.462 30 40 KIEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc([N+](=O)[O-])ccc2OCC(N)=O)cc1C(C)C 409290733 ARNVGSNYXQGQGS-UHFFFAOYSA-N 529.553 4.158 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O[C@@H](C)C(=O)O 409314968 UMCBEAYFNUWIPN-HNNXBMFYSA-N 515.408 4.302 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1 409354708 AIXUOVCBUFMQIG-UHFFFAOYSA-N 534.425 4.218 30 40 KIEB COC(=O)[C@H](C)Oc1c(OC)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 1531115113 HVMMLZSWDMTRKG-ZFBNKNOKSA-N 546.418 4.296 30 40 KIEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)N1CCOCC1 1531383047 VNZXDQDCZCJYCW-FDAWAROLSA-N 547.011 4.235 30 40 KIEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc(Br)c2)cc1 934529 MYFAFQFNYRHNKW-NRFANRHFSA-N 527.396 4.188 30 40 KIEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(Br)c1)c1cc2ccccc2o1 8896353 GHYOIHWSEMCEGP-QFIPXVFZSA-N 511.372 4.106 30 40 KIEB CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(CC)CC)ccc1O 20330368 JWMPLROBZSASKZ-WXTAPIANSA-N 508.615 4.425 30 40 KIEB CCOc1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)c(Br)cc1OCC(=O)O 408929098 QZVDXOIYTKCTLP-RJRBAZHUSA-N 576.469 4.382 30 40 KIEB CCOc1cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccc(C)cc1 408939269 BBNGTGISIGDYLV-JIPNOAAYSA-N 632.714 4.493 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(OCc5ccccc5C#N)c(OC)c4)c(=O)n32)cc1OCC 408943776 YWOBROWLIHLEIU-DOZJBQRVSA-N 625.703 4.275 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OCc2ccc(Cl)cc2)c1 408944968 HAFLMJWQBNEGEG-MEKONTDUSA-N 609.079 4.440 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)cc(Cl)c1Cl 408945097 HFPOAHPACFHIGR-GZARWJMUSA-N 571.845 4.167 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 408981572 IGKOCAKVEBJUDP-POKSHJSXSA-N 625.703 4.254 30 40 KIEB CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OCc1ccccc1C#N 409097343 IFUUEVGIQDVEMC-ZVHZXABRSA-N 510.550 4.376 30 40 KIEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Br)ccc1OCc1cccc([N+](=O)[O-])c1 409140477 DXFOBLZAPNJZGG-HXUWFJFHSA-N 529.343 4.401 30 40 KIEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(=O)O 409289074 DPWOZFYXSLXXPN-UHFFFAOYSA-N 600.207 4.070 30 40 KIEB CS(=O)(=O)N(C[C@@H](O)CON=C1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 95117229 OLCKYFOAZNDSHO-GOSISDBHSA-N 501.402 4.026 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O 103790492 FPNVORQHTFOBPG-MKWGYRPRSA-N 532.662 4.364 30 40 KIEB Cc1ccc(C)c(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 226815911 XBOCRAIWFRMMAC-SNKJAPFASA-N 543.711 4.041 30 40 KIEB C#CCOc1c(/C=C2\SC(=Nc3ccc(C(=O)OC)cc3)NC2=O)cc(Br)cc1OC 408812235 MGFLGHSIUJDTND-WQRHYEAKSA-N 501.358 4.148 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cn(CC#N)c4ccccc34)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 408927867 SQFXPUPAEVGZBC-KOBOZNMDSA-N 588.645 4.143 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Br)c1 408938543 APRCKYZODYXTTE-MEHWDXGOSA-N 698.527 4.457 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccccc2C#N)c(I)c1 408957926 USMHAKDUFGNJCO-KOMPRGEESA-N 725.540 4.262 30 40 KIEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(CC)C2=O)cc1Br 409165709 AZBSUEPYQLZLHX-KPBLUWHNSA-N 602.507 4.487 30 40 KIEB C#CCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc1I 409263223 BDSZHDROCAJDMO-BOPFTXTBSA-N 650.276 4.203 30 40 KIEB C=C(C)COc1ccc([C@@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1OC 524731341 UBVXDZWBUFKJLQ-ULVZBFQNSA-N 664.111 4.153 30 40 KIEB biogenic COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc(I)c1OCc1ccccc1 1529328391 XGTIBQCAAMYMKB-UBXAPNNRSA-N 554.384 4.266 30 40 KIEB NC(=O)COc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 1531384424 GZBGSWMPWMYJSZ-KKMKTNMSSA-N 511.763 4.226 30 40 KIEB O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 1294470 KADHBVQSMPDVFG-IKPAXAHWSA-N 552.970 4.447 30 40 KIEB COc1cc(C(=O)OCC(=O)Nc2ccccc2C#N)ccc1OCC(=O)Nc1ccc(Br)cc1 3290729 ZEMFLGAMXLXLSA-UHFFFAOYSA-N 538.354 4.142 30 40 KIEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CCSC)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 12876972 HLVVXQCDJZNGQM-OTFIDDPZSA-N 516.704 4.009 30 40 KIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 13550434 VKLMHVMZILSDDY-QHCPKHFHSA-N 506.511 4.357 30 40 KIEB C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 16676629 BYZWMBBHDDWBDU-MKWGYRPRSA-N 516.619 4.013 30 40 KIEB CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO 42803231 KOMQWDINDMFMPD-UHFFFAOYSA-N 626.869 4.066 30 40 KIEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Cl)cc2)c1C 102528759 GZNMSMRWEKYSDK-IAMBOQNYSA-N 510.978 4.170 30 40 KIEB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)/C(C#N)=c1\s/c(=C/c2ccc(Cl)cc2)c(=O)n1-c1ccccc1 105439585 MDMJULXNTJOCFS-ZZSZXCHWSA-N 532.021 4.060 30 40 KIEB O=C(O)COc1c(Br)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1I 409045486 PRSBMSHMVONOLT-XQFZAKLLSA-N 566.993 4.231 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC#N)c([N+](=O)[O-])c1 409325605 ZYRKLZWOPNOPPV-UHFFFAOYSA-N 504.728 4.458 30 40 KIEB O=C(COc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl)Nc1ccc(F)cc1 409402184 DFCQNUMHKFJGMG-MFRYECHYSA-N 502.329 4.291 30 40 KIEB C=CCc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(OC)c1OCC(=O)Nc1ccc(F)cc1 409409757 WVROGKIBPTUPSM-HAHDFKILSA-N 501.514 4.042 30 40 KIEB COc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(c3ccc(F)cc3)CC2)cc1 8980312 QLBYYAUTASPBMP-RUZDIDTESA-N 524.600 4.070 30 40 KIEB O=C1N/C(=N\c2ccccc2)S/C1=C/c1cc(I)cc(I)c1O 100931105 HKEARWWZJGWMJQ-NTUHNPAUSA-N 548.143 4.493 30 40 KIEB COC(=O)C1=C(N)n2c(s/c(=C/c3ccc(Cl)cc3Cl)c2=O)=C(C#N)[C@H]1c1ccc(Cl)cc1Cl 102970354 OWLRCLXBYUDCLA-WLIXUPRESA-N 553.254 4.124 30 40 KIEB C/C(=N\NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Cl)c(Cl)c1Cl 102977235 OVCJRVVMZAOJGA-WYMPLXKRSA-N 521.879 4.378 30 40 KIEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1I 103847676 UMLQSFKAFPGINC-LICLKQGHSA-N 526.327 4.264 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1F 408596969 XDRVGKRQDQLTAD-MRXNPFEDSA-N 511.579 4.002 30 40 KIEB C=CCN1C(=O)N/C(=C/c2cc(I)c(OCc3ccccc3F)c(OCC)c2)C1=O 409132095 OPJAGYLRQHTHHH-WOJGMQOQSA-N 522.314 4.487 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c(I)c1 409325026 WAHMEPKWEIOLMA-MRXNPFEDSA-N 653.315 4.397 30 40 KIEB COc1ccc2cc([C@@H]3CC(=O)NC4=C3C(=O)[C@@]3(Oc5c(Cl)c(OC)cc(OC)c5C3=O)[C@H](C)C4)c(O)nc2c1 524729122 DUQIDGHCCJTTRQ-IRSSJNHYSA-N 564.978 4.100 30 40 KIEB biogenic COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cc(OC)c5c(c3)OCO5)CC(=O)O4)C2=O)c(OC)c1 524731855 MPXMVFCPOQAZDA-PXSLILGDSA-N 502.475 4.498 30 40 KIEB biogenic C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)OCn2nnc3ccccc3c2=O)c1 3295580 FUAUMWHSUNHRIM-UHFFFAOYSA-N 544.511 4.006 30 40 KIEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2Cl)cc1 9066142 MINXCSFAEHRDLQ-JOCHJYFZSA-N 505.398 4.303 30 40 KIEB COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc(-c5ccc(Cl)c(C(=O)O)c5)o4)c(=O)n32)c(OC)c1 100076759 XDUGJILQUZNCBC-DJTCXORXSA-N 579.030 4.453 30 40 KIEB C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2c3ccccc3ccc21 100910132 HEGGBOMLLYOYEZ-IKPAITLHSA-N 527.631 4.048 30 40 KIEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1)c1cc(Br)ccc1O 100989963 AVKGVMVYNIAIOU-OAQYLSRUSA-N 535.822 4.109 30 40 KIEB CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1OCC 102616287 JNEAHWBIYPHSLW-UUALVTFQSA-N 538.641 4.409 30 40 KIEB C#CCOc1c(I)cc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(C)cc1)C(C(=O)OCC)=C(C)N=2 408829784 NGMCJAGTJSWXCG-QCHPHUCNSA-N 677.358 4.486 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccccc2C#N)c(Br)c1 408946310 INNMIGLSIWAZNP-IUXVCIAQSA-N 678.540 4.420 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccc(OCC#N)c4)c(=O)n32)cc1 408948957 QCPJRKICZQCQHJ-QYTZQGLJSA-N 550.640 4.175 30 40 KIEB O=C1[C@H]2[C@H](C(=O)N1Cc1ccccc1)C1c3ccccc3C2(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c2ccccc21 409227665 ZMWNQEUPAFDIJW-REODABFPSA-N 579.656 4.272 30 40 KIEB C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409357259 IGMAEASKJKTONP-IBGZPJMESA-N 525.078 4.049 30 40 KIEB O=C(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccc(S(=O)(=O)N2CCCC2)cc1 3165602 DYEZIGNBDFLBPH-VYIQYICTSA-N 525.428 4.078 30 40 KIEB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3[C@@H]3C=C(C(=O)c4ccccc4)C=CN32)cc1 8970611 OAETZNRMJJHRAN-BPXGVECKSA-N 518.569 4.382 30 40 KIEB CC(C)(C)P(=NC(=S)N/N=C/c1ccc(Br)cc1)(N1CCOCC1)N1CCOCC1 12589460 PFLRKCHBACPVPJ-CJLVFECKSA-N 516.446 4.152 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC 16736602 NVCMQAOPQVCYRK-IHOQCVISSA-N 520.626 4.184 30 40 KIEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@@H]3c2cccnc2)cc(OC)c1OC 22824185 WFJCULUWPBMGBW-ZUOKHONESA-N 501.465 4.133 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C 102526984 XTUZFWQTFITMNK-YDJIHCHBSA-N 537.550 4.480 30 40 KIEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccc(Br)c1 102535415 HTDUCHDXBPBFDT-HFEWCJDKSA-N 546.462 4.334 30 40 KIEB CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 102586770 CVUHZEPAHRSCJU-MOBKVPTQSA-N 520.563 4.450 30 40 KIEB CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)c1 102866789 JPHDSMHITSAEKE-CJJGVWJISA-N 517.582 4.345 30 40 KIEB Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C2\CCS(=O)(=O)c3ccc(F)cc32)c(C)c1 102980444 INJOIKWLTCGAPO-LKUDQCMESA-N 532.575 4.145 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1 163676898 UZFMMCTVSOGDRS-RBYDNKHHSA-N 655.729 4.283 30 40 KIEB N#CCc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)cc1 226078258 QHRMYEGILPTHMD-UHFFFAOYSA-N 512.429 4.387 30 40 KIEB C=CCOc1c(/C=C(/Sc2nnc(-c3cc(OC)cc(OC)c3)o2)C(=O)O)cc([N+](=O)[O-])cc1OC 408633988 QRICOOCAZHSULU-VXLYETTFSA-N 515.500 4.453 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(C2CCCCC2)c1C 408956395 RIYGMUOMMJXILZ-IFPDJJBRSA-N 567.687 4.131 30 40 KIEB CC[C@@H](C)c1ccc(OCCOc2c(I)cc(/C=N/NC(N)=S)cc2OC)cc1 408970658 JWHBGTAEIKNELW-FIKYGGOLSA-N 527.428 4.438 30 40 KIEB COC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OC 409150380 BNWAJLYDNSZELV-UFWORHAWSA-N 517.357 4.118 30 40 KIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1Oc1ccc([N+](=O)[O-])cn1 409288489 AKGXFSYYDDQLLU-UHFFFAOYSA-N 525.275 4.353 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@H](C)C(=O)OCC)c(OC)c1 1531245251 UQXPIDXIHSSUPI-PJAVDKHJSA-N 546.418 4.341 30 40 KIEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1 8383746 QMMFOENPRDBOBB-PIKZIKFNSA-N 534.653 4.490 30 40 KIEB COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OCCC(C)C 8383777 NPJPSZHHPZIHRG-GDLZYMKVSA-N 580.678 4.192 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)nc1C 8817149 FVTGAFULAIEJAF-FQEVSTJZSA-N 508.552 4.428 30 40 KIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OCC)c(OC)c2)cc1 9066992 VKMGPSGXIMHGTG-VWLOTQADSA-N 505.571 4.358 30 40 KIEB COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Oc3ccccc3)cc2)cc1 32504258 UKCFCQULLHRHGF-ZLRXHDJFSA-N 508.621 4.332 30 40 KIEB C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 67189981 JJLNYBAPJTVRJV-QFIPXVFZSA-N 504.616 4.129 30 40 KIEB CCOc1cc(Br)c(Br)c(/C=N/CCNc2ccc([N+](=O)[O-])c(NCCO)c2)c1O 100313263 JYGKEWYKAXARIP-SSDVNMTOSA-N 546.216 4.159 30 40 KIEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccc(C(C)C)cc1 102870766 QLQRAUVFFJOXAK-NPJIAGGLSA-N 526.655 4.053 30 40 KIEB C=CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)s1 224828211 JCDSQRLBOQEMTE-UHFFFAOYSA-N 507.490 4.304 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 250278024 FLALYXWVVBRYGS-KCMPVJEQSA-N 599.381 4.174 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OCC#N)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br 408770544 YQXGRZYTKPJIQZ-QJWUKVPRSA-N 632.920 4.134 30 40 KIEB CCOc1cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1cccc(C)c1 408940691 CGNHAMFFVLYVFA-IOGMQTGMSA-N 632.714 4.493 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCc2cccc([N+](=O)[O-])c2)c(OC)c1 408951983 NRANHIXGIZIWCF-RMTYXQARSA-N 728.553 4.465 30 40 KIEB C#CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1cc(Cl)ccc1OC)C(C(=O)OCC)=C(CCC)N=2 409039416 QYMXYSBAYBEHMX-MKWGYRPRSA-N 551.064 4.253 30 40 KIEB CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc(Br)c1OCC(=O)OC 409055121 CRVHFWHGFPPLNE-AJAIVCGRSA-N 549.399 4.332 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 409179680 SIKTWLVHCTWMOW-CEJHTZEMSA-N 540.370 4.476 30 40 KIEB O=C(COc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-])N1CCOCC1 409288416 HEGDKRAFYOFFAH-UHFFFAOYSA-N 587.976 4.491 30 40 KIEB COc1cc(Br)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c1OCC(N)=O 409295885 GIGZQYKEHSCWCX-UHFFFAOYSA-N 577.391 4.336 30 40 KIEB C#CCOc1c(I)cc([C@H]2C(C(=O)OCC)=C(C)N=C3SC=CN32)cc1OCC 409385710 JPTVKLKBMYUFMS-SFHVURJKSA-N 524.380 4.470 30 40 KIEB COc1ccc(NC(=O)C[C@@H]2SC(=NS(=O)(=O)c3ccc(C)cc3)N(c3ccccc3)C2=O)cc1 2032946160 MINCAPYYYLZMMK-QFIPXVFZSA-N 509.609 4.226 30 40 KIEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 1804431 HZDJRVAYPDLWAK-VVOOWDFBSA-N 543.428 4.197 30 40 KIEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCc3ccccc32)c1 3361267 LRAAZGQSOWKGMU-UHFFFAOYSA-N 510.999 4.467 30 40 KIEB C=CCn1c(SCC(=O)Nc2sc(C(=O)OCCOC)c(C)c2C(=O)OC)nc2sc3c(c2c1=O)CCCC3 8433183 GPPHLBDIIGIDBN-UHFFFAOYSA-N 591.733 4.213 30 40 KIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 20264916 MBCHIHBLFBVVQV-SANMLTNESA-N 504.627 4.459 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC(C)=O)c(Br)c4)c(=O)n32)cc1OCC 97944517 JSPLXUZZWHSNKT-SUAMDDGLSA-N 641.540 4.450 30 40 KIEB Cc1nn(-c2ccccc2Cl)c(Cl)c1/C=N/c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 102927661 NRMGKXBHVGQGLS-OGLMXYFKSA-N 564.495 4.096 30 40 KIEB Cc1ccc(Cl)cc1N1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 226843011 PKYKWJSORXAJKI-HNZPHEBOSA-N 564.129 4.386 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)cc1OCC 408831167 QDCCJUVUADDHLT-RIYZIHGNSA-N 563.788 4.197 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 408948454 KHHYUXDNBHERAU-YRMQJCIVSA-N 728.553 4.465 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCc3ccccc3C#N)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409046470 KHCWECGVPLUGPF-MQCBVOCZSA-N 667.740 4.199 30 40 KIEB C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(I)cc3)c(OCC)c2)C1=O 409146282 SILVCCBGQFTSKJ-LDADJPATSA-N 504.324 4.348 30 40 KIEB CCOc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(N)=O 1531109886 HOWWKBOBQWSARJ-BCHBDCPOSA-N 535.826 4.255 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1OCC(=O)O 1531258497 HATSQOQIPQDXKV-DSKMXOTJSA-N 501.381 4.084 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 2731834 VOJKMOXVLAGJIR-XRHLQHRESA-N 537.609 4.272 30 40 KIEB O=C(O)CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@H]1c1ccccc1[N+](=O)[O-] 9340014 CPXJGBZKXHXXLG-YDJIHCHBSA-N 517.332 4.424 30 40 KIEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(=O)c(-c4ccccc4)nn3c2=O)cc1C 97951168 CYXYWCSANHBPTP-ITYLOYPMSA-N 545.624 4.452 30 40 KIEB Cc1cccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1C 101310817 JJFZFRFDAZSSMV-CSBSACIISA-N 543.711 4.041 30 40 KIEB C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OC(C)C)c(OC)c1)C(C(=O)OCC)=C(C)N=2 110413411 NDYYAVPNHWNLRJ-CMISJSSVSA-N 548.661 4.159 30 40 KIEB C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1 225786396 YOIJJEBARSATQD-UHFFFAOYSA-N 514.028 4.481 30 40 KIEB CC[C@]12CN3CCc4c([nH]c5ccccc45)[C@](C(=O)OC)(c4cc5c(cc4OC)N(C)[C@H]4[C@@]56CCN5CC=C[C@](CC)([C@@H]56)[C@@H](OC(C)=O)[C@@]4(O)C(=O)OC)C[C@@H](C3)[C@@H]1O2 253701700 LPGWZGMPDKDHEP-AVDRIEETSA-N 808.973 4.007 30 40 KIEB C=CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OCC)cc1)C(C(=O)OCC)=C(C)N=2 408829268 FHSLOYYXPYCSGR-QKSFETHESA-N 539.053 4.415 30 40 KIEB C=CCc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc(OCC)c1OCC(=O)O 409068121 SSSRKUQRWFOLKP-UHFFFAOYSA-N 523.582 4.165 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1OC 409155894 RORNINYLTHVHOV-UNOMPAQXSA-N 531.384 4.153 30 40 KIEB C=CCOc1cc(Br)c(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc1OC 409387095 NRASVBFINREGFD-GZTJUZNOSA-N 501.402 4.416 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@@H](C)C(=O)OCC)c(OC)c1 1531245250 UQXPIDXIHSSUPI-FYDYWCEBSA-N 546.418 4.341 30 40 KIEB Cc1cccc(C)c1-n1c(SCC(=O)Nc2cccc(C#N)c2)nnc1-c1cccc(S(=O)(=O)N(C)C)c1 3221449 JRRIZBHDAYRDPB-UHFFFAOYSA-N 546.678 4.404 30 40 KIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 8837972 MUTQLHXHFZMDCJ-QHCPKHFHSA-N 517.409 4.469 30 40 KIEB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1ccccc1Sc1ccccc1C#N 12655511 UPELELGALYFYQA-UHFFFAOYSA-N 509.609 4.064 30 40 KIEB COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2CCN(C)C)cc1 102532396 WBIQIKUKJJAXHD-UUALVTFQSA-N 528.605 4.344 30 40 KIEB CN1C[C@H](c2cc(Br)ccc2OCc2ccccc2C#N)[C@H]([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 408566108 MUGDEWJMYDYACP-PSUQPPDWSA-N 533.382 4.422 30 40 KIEB C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(C)N=3)cc1Br 408752949 MLRGZAYOVHJIDA-FNGUVFISSA-N 604.320 4.498 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc(OCC)c1OCC(=O)O 408854542 HWYKSCGPRVSONZ-XNTDXEJSSA-N 535.405 4.415 30 40 KIEB CCOc1cc(/C=C2\SC(=Nc3cc(Cl)ccc3OC)NC2=O)cc(I)c1OCC(N)=O 408857448 GROSBHBHDDBTPK-IUXPMGMMSA-N 587.823 4.108 30 40 KIEB C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccccc3C#N)c(I)c2)C(=O)NC1=S 408902854 MHNYDIFMXYSRKA-LZYBPNLTSA-N 655.255 4.159 30 40 KIEB Cc1ccc(OCCOCCOc2ccc([N+](=O)[O-])cc2/C=N/Nc2cc(N(C)C)nc(N(C)C)n2)cc1C 408974588 ZZJZHEOFKFGACR-MTDXEUNCSA-N 537.621 4.054 30 40 KIEB COC(=O)C[C@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc([N+](=O)[O-])cc1 524730046 SJUJOCNVCYXBFG-PTEODDATSA-N 545.928 4.347 30 40 KIEB biogenic COc1ccc(/N=C2\C(=O)N3c4c(cccc42)C(CN2CCN(C(=O)c4ccco4)CC2)=CC3(C)C)cc1 618257090 QPFITNINECTNSM-ZXPTYKNPSA-N 510.594 4.389 30 40 KIEB C[C@H](Oc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-])C(=O)O 1531215940 BSFACQPIRYJACP-RQSOKRQSSA-N 517.336 4.099 30 40 KIEB COc1ccc2c(c1)[nH]c1c(=O)n(/N=C/c3ccc(OC)c(CN4CCN(c5ccccc5OC)CC4)c3)cnc12 1273925 SKIXHSBUQWXVDX-DPNNOFEESA-N 552.635 4.108 30 40 KIEB CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccccc4SCC#N)cc3C2=O)cc1 13141794 NGKJUVCHLHBQKY-UHFFFAOYSA-N 515.547 4.297 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 13549309 DAQZJLABLMZVDJ-HXUWFJFHSA-N 508.552 4.428 30 40 KIEB C=CCn1c(C)cc(C(=O)COC(=O)[C@H](CC(C)C)NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1C 15981024 SLXTULMZUDTHJZ-NRFANRHFSA-N 514.566 4.429 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 19798597 GZEFCMIQEJLETH-MRDQGFSESA-N 523.582 4.264 30 40 KIEB biogenic,in-vitro COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(C(F)(F)F)ccc2Cl)cc1 101310990 YWSRGIDNWZCIIW-UNNKNQQXSA-N 518.966 4.212 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)c(OCC(=O)O)c(OCC)c1 408844144 OQGGWHKHAINVGQ-OAQYLSRUSA-N 542.382 4.443 30 40 KIEB Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(OCC#N)c(I)c3)C2=O)cc1C 408852833 JCMQDAGGRJJMGM-OVCLIPMQSA-N 580.176 4.239 30 40 KIEB CCNC(=S)N/N=C/c1cc(I)c(OCCOc2ccc(C)c(C)c2)c(OC)c1 408964064 MOURFAYTMBNFRJ-ZMOGYAJESA-N 527.428 4.192 30 40 KIEB Oc1c(Br)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1I 409039543 RGRUICUTWFBEIU-DYUKFFQPSA-N 508.957 4.473 30 40 KIEB COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1 409278460 DEZUOWLJDXHEIB-UHFFFAOYSA-N 618.002 4.500 30 40 KIEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O[C@@H](C)C(=O)O 409292887 IPGKFCBBXTYUEV-AWEZNQCLSA-N 501.381 4.083 30 40 KIEB C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc(Br)cc1 409358648 MQIGEAPHERIYOI-UHFFFAOYSA-N 500.422 4.196 30 40 KIEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409366946 XZIIRLWHTWXRQX-AREMUKBSSA-N 576.723 4.103 30 40 KIEB CCOc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(Cl)c1OCc1ccccc1C#N 409372617 FPVROQYISKMYBG-KEBDBYFISA-N 505.914 4.444 30 40 KIEB C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCN(C(O)(c2ccccc2)c2ccccc2)CC1 20410933 OTDIQTBCQZWOSR-OUDREOOKSA-N 516.682 4.025 30 40 KIEB biogenic COc1cc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])cc(OC)c1OC(C)=O 97982386 VIKQZNGINQPUKD-VULFUBBASA-N 542.570 4.401 30 40 KIEB O=C(NCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)F 100494992 YAYMFBGKDUTRQV-UHFFFAOYSA-N 544.230 4.341 30 40 KIEB CCOc1cc(Br)c(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OCC 101311236 KMJSVRVZBUFHAU-LPCYUVBSSA-N 571.490 4.230 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1 103788066 ZOXULYLKDFZOSE-GWRYVSOYSA-N 625.703 4.275 30 40 KIEB CC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 408730720 UOMJBYOZQSGEMG-KMBIYUNPSA-N 528.590 4.058 30 40 KIEB C#CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cccc1OC 408946403 MUOZRMAXJHBTQV-PCJRJIAFSA-N 579.678 4.293 30 40 KIEB CCc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(I)c(OCC#N)c(I)c3)C2=O)cc1 408983052 JWEUMFUAEQFLDX-DHDCSXOGSA-N 627.176 4.027 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(OC)c1OCc1ccc(C(=O)O)cc1 409065082 FZWURVVVUIPESK-HZHRSRAPSA-N 512.518 4.367 30 40 KIEB COC(=O)[C@@H](C)Oc1c(OC)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 1531115112 HVMMLZSWDMTRKG-RKFIUVANSA-N 546.418 4.296 30 40 KIEB CC(C)OCCCn1/c(=N/C(=O)/C=C/c2ccc(Cl)cc2)c(C#N)cc2c(=O)n3ccccc3nc21 9290689 VRLSFLYSCPOUTG-IQRMWBBQSA-N 501.974 4.130 30 40 KIEB CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)c1 20358225 KMAPVCWHXSGGNK-PIKZIKFNSA-N 534.653 4.490 30 40 KIEB COc1cccc([C@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1 102727408 CJXKPENNUOOMOP-MIOXIQPJSA-N 542.632 4.337 30 40 KIEB C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccc([N+](=O)[O-])cc3)c(I)c2)C(=O)NC1=S 408902091 FVCGLEXSWPOPHL-OVCLIPMQSA-N 675.242 4.196 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccc(C#N)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 408927315 PMGVJOLAOCACMI-SJXDCSIJSA-N 595.677 4.266 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1 408940404 BZRWUSWTXAQQPR-RMTYXQARSA-N 775.553 4.308 30 40 KIEB CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccc(OCC#N)cc3)c2=O)=N1 409038861 FTQPVSYBJHVELG-XSZPGNIMSA-N 552.052 4.143 30 40 KIEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1Oc1ccc([N+](=O)[O-])cn1 409293274 JXEMOYRIGYPHSB-UHFFFAOYSA-N 555.301 4.362 30 40 KIEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)ccc1OCC(N)=O 409315981 LENQYSFMNVGIKP-UHFFFAOYSA-N 527.419 4.352 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCc1cccc(C(=O)O)c1 409402295 DTCHAACPSLUDHO-KLDKWKSESA-N 586.382 4.108 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cc(-c4nnn(C(C)C)n4)ccc3O)C[C@H]1C)C2=O 604405885 SSBJGPPDMBJCDJ-SRGMZFCMSA-N 539.976 4.216 30 40 KIEB biogenic CCOC(=O)c1c(NC(C)=O)sc2c1CCC/C2=N\OC(=O)c1cccc(I)c1 847310 GTRPLMIGGRRYER-HZHRSRAPSA-N 526.352 4.385 30 40 KIEB COc1ccccc1CN1C(=O)[C@@](NC(=O)c2cc(OC)c(OC)c(OC)c2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O 1875347 KPZQJVRMCOHKAL-MUUNZHRXSA-N 576.568 4.438 30 40 KIEB Cc1c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cnn1-c1ccccc1 8897306 BEBVZVFAGNCDSP-HHHXNRCGSA-N 514.626 4.215 30 40 KIEB C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C 34890799 WTBBARVYCQUXNT-LJQANCHMSA-N 500.650 4.096 30 40 KIEB CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(OCc2ccc(C(=O)OC)cc2)cc1 102982985 QLVXLFHQXNBBPR-WPWMEQJKSA-N 540.598 4.437 30 40 KIEB CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)C1 150401674 VLJDWXBEEJBTOX-CGKHLXHRSA-N 644.736 4.103 30 40 KIEB C#CCN1C(=O)S/C(=C/c2cc(I)c(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)C1=O 409044182 TXDYLUHSTZDWHC-WOJGMQOQSA-N 550.330 4.457 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 409184445 YBCVOFFMZNEPSV-JAYSWQADSA-N 554.584 4.147 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OC 409273242 JIQQNQQAXQJQIN-UNOMPAQXSA-N 531.384 4.153 30 40 KIEB C#CCOc1c(I)cc(/C=C2/SC(=S)N(c3ccc4c(c3)OCO4)C2=O)cc1OC 409329986 IOYJINXZQCBAPT-GIJQJNRQSA-N 551.383 4.446 30 40 KIEB O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Oc1ccc(Br)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409409087 MWEFFSSDGOGVCJ-PZOXYMNGSA-N 536.338 4.117 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OC(C)=O)c(OC)c1 1531230372 ULIFOMJRUISIFX-CJCQAYSXSA-N 502.365 4.497 30 40 KIEB CCOC(=O)c1c(OCc2ccc(C#N)cc2)c(C(=O)NC2CCN(Cc3ccccc3)CC2)cn1C 13535288 VHIPLCVWJDQJGJ-UHFFFAOYSA-N 500.599 4.047 30 40 KIEB COc1cc(OC)c(OC)cc1/C=C1/Oc2c(ccc3c2[C@@H](c2cc(OC)c(O)c(OC)c2)CC(=O)O3)C1=O 253414506 XRLPDSRLDSYVAK-SCWWFSKWSA-N 534.517 4.492 30 40 KIEB C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccc(Br)cc3)c(OC)c2)C(=O)NC1=S 408903389 SNPINZDFLMBICH-CXUHLZMHSA-N 613.271 4.454 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Br)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 408996426 DQXXGFIXVAGJLO-DLBLZJNESA-N 569.477 4.134 30 40 KIEB C#CCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)Nc3ccccc3)c(OCC)c2)C1=O 409052804 APBKSCGZTHTDAT-CPNJWEJPSA-N 562.385 4.377 30 40 KIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)Nc1ccc(F)cc1 409282951 PRFUUEDANTVSPL-UHFFFAOYSA-N 554.332 4.414 30 40 KIEB COc1cc(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1cccc([N+](=O)[O-])c1 409360910 OXMSWWBHPNNNBG-UHFFFAOYSA-N 525.315 4.243 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1ccc(Cl)cc1)C2=O 524729253 LJOSVIFNKIEJPM-XPZKFQLMSA-N 502.350 4.491 30 40 KIEB biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@H]1c1ccc(OC)c(OC)c1 1010291 HZAYZYLJKIRBKJ-JAMKYWPSSA-N 549.620 4.426 30 40 KIEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(Br)c(OC)cc2OC)C1=O 8396262 SBNKIAXWTYGGFL-WQRHYEAKSA-N 518.385 4.328 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1 408769802 PBNWGVYPDBBCSG-OXWVMCNISA-N 537.641 4.447 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 408958464 VWHOLWAONSHZEV-WRWGXWHXSA-N 614.011 4.029 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)OC)c(OC)c1 1531296764 SXGBCJAORZOCSX-IETDBYTCSA-N 532.391 4.124 30 40 KIEB O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(I)cc3)C(=O)[C@H]12 994125 MOILQCCJUZXKKN-LQDNNDEMSA-N 505.311 4.041 30 40 KIEB biogenic CCCOc1cccc([C@@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)c1 20310687 KVTQZXKWOXZYCA-XMMPIXPASA-N 515.006 4.135 30 40 KIEB CCOC(=O)Oc1c(C)c2c3c4c1C(=O)C(=CC4=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@](C)(O2)C3=O 85907539 WEKRKEBBFNVTEV-BYLQBDTLSA-N 767.825 4.460 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC(C)=O)c(OCC)c4)c(=O)n32)cc1OCC 97944515 FOIOPOQNDYGFRP-PKYOQBLNSA-N 606.697 4.086 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 100732639 LUZKFCDCVPGMPP-ZPZUNKDASA-N 534.565 4.317 30 40 KIEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 107985776 YTJILUDPXVXUEQ-MRXNPFEDSA-N 500.024 4.277 30 40 KIEB C=CCSc1nnc(NC(=O)CN(c2ccccc2OCC)S(=O)(=O)c2ccc(C)cc2)s1 225146564 ZMQKNRLAMSJKBH-UHFFFAOYSA-N 504.659 4.357 30 40 KIEB C#CCOc1c(I)cc(I)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(F)cc1)C(C(=O)OCC)=C(C)N=2 408803119 LKMXYFKCLOEIER-AFHVAHMMSA-N 728.321 4.159 30 40 KIEB COc1ccc(N=C2NC(=O)/C(=C\c3cc(I)cc(Br)c3OCC(=O)O)S2)cc1 408964049 FJKOFOPZYNVLEQ-VIZOYTHASA-N 589.205 4.417 30 40 KIEB C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc1OCC 409149150 YDDZWPSHLXVMHA-XDHOZWIPSA-N 618.424 4.161 30 40 KIEB CC(=O)OC[C@@H]1O[C@H](n2c(C)c(/N=N/c3ccccc3)c(C)c(C#N)c2=S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 5956395 YBULWSINJFBFMG-AEZWXWOASA-N 598.634 4.377 30 40 KIEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(C)C)cc1OCC 102879136 NIOCYTFQRRLKCG-PLWHFILJSA-N 508.615 4.181 30 40 KIEB COc1cc(/C=C2/SC(=Nc3ccc(Cl)cc3[N+](=O)[O-])NC2=O)cc(Br)c1OCC(=O)O 408748864 IMDBJHAMFRSOLW-GIDUJCDVSA-N 542.751 4.374 30 40 KIEB COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1 408752707 JOECJHDQEMKUAU-ZVHZXABRSA-N 553.456 4.155 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccccc3C#N)c(=O)n2[C@@H]1c1cccs1 408770061 SGDGFQSMUKZYNI-LMSRTUJASA-N 541.654 4.310 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)ccc1O 408825383 BGGFYGFXJZUNPF-MKWGYRPRSA-N 518.635 4.020 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(OCc2ccccc2C#N)c(OC)c1 408939251 BBKWLPDXBVZYDL-FNTKOXOASA-N 755.566 4.271 30 40 KIEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OCC 408989616 UJQAGHPYAXLRFB-UOFRAYPZSA-N 594.689 4.355 30 40 KIEB C=CCOc1c(I)cc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)cc1OCC 409052209 CFKODRBKYIZHSU-MOSHPQCFSA-N 608.454 4.411 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1 409064147 BXPUHBPEINEXAP-HZHRSRAPSA-N 577.571 4.074 30 40 KIEB CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1I 409275496 JUAOQQIQGBQLTR-LBPRGKRZSA-N 584.208 4.285 30 40 KIEB C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@H](C)C(=O)OC 409303049 FVBIMYGYLSQXFU-CQSZACIVSA-N 514.376 4.027 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1 409317082 NWWAXWDHCCDRCV-HNNXBMFYSA-N 651.312 4.463 30 40 KIEB C[C@@H]1C[C@@]2(O[C@H]3C[C@@]4(C)[C@@H]5CC[C@H]6C(C)(C)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)CC[C@]6(C)[C@]5(C)CC[C@]4(C)[C@H]31)O[C@H](O)[C@]1(C)O[C@H]21 2060990665 UJEUUZOTIVXLHG-SZLVGUFRSA-N 634.851 4.123 30 40 KIEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Cl)cc2)c1C 9236227 RSJCEAIJTQYUHD-JOCHJYFZSA-N 510.978 4.327 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1OCC 9471291 AOEHCOUPYZQCFY-SANMLTNESA-N 516.550 4.429 30 40 KIEB C=CCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 20057737 RDAXGJASDCVKGY-RUZDIDTESA-N 502.622 4.451 30 40 KIEB CN1/C(=C\C(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)C(C)(C)c2ccccc21 32943311 DXWHCZVIXSZWBP-MYYYXRDXSA-N 501.560 4.101 30 40 KIEB C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1sc2c(c1C(=O)OC)CCCCC2 96022198 MWMSLMZJAVINKX-UHFFFAOYSA-N 537.671 4.105 30 40 KIEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(C(F)(F)F)ccc2Cl)cc1 101310987 YWSRGIDNWZCIIW-BEGJPEKJSA-N 518.966 4.212 30 40 KIEB CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2cc([N+](=O)[O-])ccc2N2CCCCC2)C1 103764027 HZFZYVQXBCZTPV-LBGKPPMZSA-N 615.713 4.208 30 40 KIEB CCOC(=O)[C@@H](NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)[C@H](O)c1ccccc1 118918683 SRHRAKCMPZLJBZ-NUAOKCHBSA-N 594.749 4.423 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1 226849248 YXSLYWPIYKCFRQ-LYIKPUAMSA-N 594.553 4.187 30 40 KIEB COc1cc(/C=N/NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc(Br)c1OCc1ccccc1 408830134 NHIGQEHODXFEFW-YDZHTSKRSA-N 520.361 4.257 30 40 KIEB C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1Br 408933417 JLBCEMPYVCPCRS-HYIDZWCSSA-N 676.383 4.353 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 408989377 UDZZNRAHNUANDP-HCWVEKLQSA-N 556.043 4.491 30 40 KIEB C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1OCC 409011595 NTFMWNOQAHIMNU-HAVVHWLPSA-N 540.041 4.136 30 40 KIEB C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409342857 HMULNCKWCPMJPU-AREMUKBSSA-N 532.714 4.341 30 40 KIEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCC(C)(C)C 409345207 KYLYDZSMEYBAHO-UHFFFAOYSA-N 507.328 4.022 30 40 KIEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccc(OCC(=O)N2CCOCC2)c(Br)c1 409378760 RGKHTNOUAHHGLE-UNOMPAQXSA-N 536.835 4.232 30 40 KIEB C=CCOc1c(I)cc(/C=C2\SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC 409390018 SRSAJPGVDDLBFW-YVLHZVERSA-N 555.346 4.481 30 40 KIEB C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc24)C(C(=O)N(CC)CC)=C(C)N=3)c2ccccc21 409390887 WEXQLTAYRVRSFE-AJASBIQKSA-N 592.721 4.168 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1ccc(OCc3nccn3C)cc1)C2=O 524730665 RWKIQYIXTJGNSP-NQUPLYSKSA-N 578.021 4.150 30 40 KIEB biogenic C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)c(Cl)c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 1828953 BOADGCRZOTVXGO-VZIOXZNFSA-N 543.428 4.197 30 40 KIEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(O)c(OC)c2)nc1C 3643546 SINUNZWTSURIBT-FQEVSTJZSA-N 504.520 4.365 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Br)c2)cc1Cl 8899958 ALTCSLGZQSOGGM-YDJIHCHBSA-N 507.812 4.485 30 40 KIEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(Cl)cc1 9008326 QSDDNCFBLFAMEB-IAMBOQNYSA-N 502.011 4.225 30 40 KIEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 102497343 RUJFDJFCVACWIU-FCLPXNLHSA-N 554.643 4.343 30 40 KIEB COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)c1C 102875463 WUBBWFZJSFPEOH-UVDRRRQGSA-N 518.614 4.424 30 40 KIEB Cc1cc(C)c(C#N)c(S[C@H]2CC(=O)N(c3cccc(N4C(=O)C[C@@H](Sc5nc(C)cc(C)c5C#N)C4=O)c3)C2=O)n1 103114439 SQSGNQPWZXFFOV-PSWAGMNNSA-N 596.694 4.302 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC#N)c(I)c3)c(=O)n2[C@H]1c1ccc(F)cc1 408818462 VMOLPGJHSVALMW-JCAJYURWSA-N 729.309 4.049 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)ccc1O 409000277 YHLLDQKWKHKVAA-RLGZEVEKSA-N 599.503 4.012 30 40 KIEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 409033880 FZSUHVNEXFEIPP-CEJHTZEMSA-N 540.370 4.476 30 40 KIEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(Br)cc(Br)c2OC)C1=O 409081110 JRLOEPVCTODQOA-GHXNOFRVSA-N 519.211 4.178 30 40 KIEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)c(Br)c1 409285803 XMFJYOHBEQBROW-UHFFFAOYSA-N 523.181 4.391 30 40 KIEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(=O)OC(C)C 409295215 DGNBRBRWUIPHGY-UHFFFAOYSA-N 614.234 4.293 30 40 KIEB C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc(Br)cc1F 409352048 VVZPOTQXUJDOKY-UHFFFAOYSA-N 518.412 4.335 30 40 KIEB O=C(COc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br)Nc1ccccc1F 409406838 RIAXFXDDTBOSNQ-MFRYECHYSA-N 546.780 4.400 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(OC)c1OCC(=O)OC 1531236492 XVOOBDQCJRTRHZ-OPEKNORGSA-N 522.783 4.208 30 40 KIEB COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)ccc1O 35163937 NTWGKNKINAARMK-RUZDIDTESA-N 507.514 4.378 30 40 KIEB C#CCOc1c(I)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OC 59105926 BFQFJXGBDOQXMB-GZTJUZNOSA-N 508.312 4.343 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@@H]2c2cc(OC)ccc2OC)nc1C 102512001 WTIVPXWCJKOUEA-MRJHHRETSA-N 538.578 4.199 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@@H]2c2cccc(Cl)c2)nc1C 102866825 KEVWEQAOESWGPN-WOOAAIBNSA-N 526.954 4.289 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@H]1c1ccc(OC)cc1OC 103129499 NLCKIKGENRBWGE-NJTBCWBZSA-N 549.620 4.426 30 40 KIEB COc1cc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC 103910675 LJIGCLVESUPCJN-NPJIAGGLSA-N 526.630 4.039 30 40 KIEB Cc1ccc(S(=O)(=O)N/N=C2\C(=O)N(c3ccc(Cl)cc3C)C(=O)C(=O)[C@H]2c2nc3ccccc3s2)cc1 104274726 XDFCXYKCEJLCGO-DEYIMBDLSA-N 567.048 4.127 30 40 KIEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 107973489 XNGRNRDWVIVNHX-AWEZNQCLSA-N 530.994 4.256 30 40 KIEB CCOC(=O)c1c(N=C[C@H]2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)sc2c1CCCC2 408532977 IZBKNZPFHYGRPA-HNNXBMFYSA-N 518.389 4.168 30 40 KIEB COC(=O)C1=C(C)N(c2ccccc2)/C(=C/c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)o2)C1=O 408827397 JCOHTJABXKDHRQ-HYARGMPZSA-N 512.971 4.289 30 40 KIEB C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1cccs1)C(C(=O)OCC)=C(c1ccccc1)N=2 408916577 YAUGJLFJOQFXRB-JNWJWRTLSA-N 526.639 4.009 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCc2ccccc2C#N)c(OC)c1 408940882 CMHXCUZTONBYMG-JKFHCYMESA-N 708.566 4.429 30 40 KIEB C=CCN1C(=O)N/C(=C/c2cc(I)c(OCc3ccc(C(=O)O)cc3)c(I)c2)C1=O 409140764 SHCGLKNBQSLHKP-LICLKQGHSA-N 630.176 4.252 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(O)c([N+](=O)[O-])c1 1531327031 ZTXIHEGTVWNRIZ-ZVBGSRNCSA-N 510.142 4.370 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1ccc(OC)c(OC)c1 2072991 NEONZPPNJGRPFD-PPHZAIPVSA-N 507.583 4.264 30 40 KIEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1 2093542 BGVSRNXBSHKUFL-UHFFFAOYSA-N 528.428 4.199 30 40 KIEB CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C\c2cccc(NC(=O)c3ccc(Cl)cc3)c2)c(=O)n1C[C@@H]1CCCO1 3260653 VXNWZYKPVVHMBX-PNQVJMDDSA-N 550.080 4.113 30 40 KIEB CO[C@H]1OC[C@H](OC(=O)c2c(C)cc(C)cc2C)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OC(=O)c1ccccc1 4934389 WDWMBZKMGRJPHK-KHJGLVBMSA-N 568.644 4.448 30 40 KIEB Cc1c(/C=C2\SC(=S)N(CCCc3ccccc3)C2=O)c(N2C[C@@H](C)O[C@H](C)C2)n(C)c(=O)c1C#N 9462780 OOXWTQXLQKSKJL-SOCDCLKXSA-N 522.696 4.013 30 40 KIEB CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)cc1OCC 20392344 MDAZKLGWCJBRDI-QYBDOPJKSA-N 508.615 4.337 30 40 KIEB COc1ccc([C@@H]2[C@H](C(=O)OC(C)(C)C)/C(=N/NS(=O)(=O)c3ccc(C)cc3)C[C@@](C)(O)[C@H]2C(=O)OC(C)(C)C)cc1 100242256 UGFTYSJCHIAVBK-DRHWZEPSSA-N 602.750 4.492 30 40 KIEB C/C(=N\OC(=O)CCCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1)c1ccc2c(c1)OCO2 101195696 MQWSCMYCTNYJKJ-XODNFHPESA-N 541.529 4.474 30 40 KIEB CCOC(=O)COc1c(I)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OC 103847935 IZHKHPKIUMRJLO-LICLKQGHSA-N 556.353 4.272 30 40 KIEB C#CCn1c(C)c(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)c2ccccc21 408821046 BUWMWABFAHTRAJ-SJJVXOANSA-N 530.049 4.348 30 40 KIEB C#CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1c(OC)ccc3ccccc13)C(C(=O)N(CC)CC)=C(C)N=2 409108487 UQFHOGXNZBIRAH-PVPFEYIBSA-N 565.695 4.277 30 40 KIEB CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)O 409276311 PPJWOYKJFZKRAS-UHFFFAOYSA-N 502.365 4.201 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1OCC(=O)OC 409316031 KIJBMHWYARDLDU-UHFFFAOYSA-N 567.234 4.317 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1ccc(OC(F)(F)F)cc1)C2=O 604406198 YSFUCQFPFJETHF-IPAQCRBRSA-N 647.990 4.088 30 40 KIEB biogenic CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc(Br)ccc1OCC(=O)N1CCOCC1 1531100037 RLJIZWAVKDQJBQ-MUXKCCDJSA-N 606.315 4.339 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(OCC(=O)O)c(OCC)c1 1531319383 ORFHFAIFDKADDV-OPEKNORGSA-N 614.234 4.460 30 40 KIEB C=CCn1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 8451313 GKRSYOHBUKQODT-CMISJSSVSA-N 527.646 4.338 30 40 KIEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1 100786732 RAWCORIRVDMYLK-FYYJVHHASA-N 537.688 4.492 30 40 KIEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCc1ccccc1 408725460 PIUIBNAWOSNNFT-LYGZAUHZSA-N 542.373 4.410 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)n(CC#N)c4ccccc34)c(=O)n2[C@H]1c1ccccc1Cl 408828747 MBIPRWZGJYTNKJ-GJFKPFFXSA-N 531.037 4.238 30 40 KIEB CCOc1cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1cccc(C)c1 408940684 CGNHAMFFVLYVFA-COGPIWQNSA-N 632.714 4.493 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCc2ccc3c(c2)OCO3)c(OC)c1 408956025 RCGWLOGMVBETNL-ZWHTZAHPSA-N 683.114 4.177 30 40 KIEB N#Cc1ccccc1COc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1Br 409124420 HNOADGJMFZFTKV-RGVLZGJSSA-N 576.856 4.448 30 40 KIEB C=CCOc1c(Br)cc(/C=C2\NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1Br 409248051 FRVZWZGDHUBHEP-BOPFTXTBSA-N 565.218 4.316 30 40 KIEB C=C(C)COc1ccc([C@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1OC 524731340 UBVXDZWBUFKJLQ-KVCQHZKUSA-N 664.111 4.153 30 40 KIEB biogenic CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OC)c(OCC)c1 1531256522 ILONYGHSAOJJHX-VULFUBBASA-N 516.392 4.334 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1O[C@H](C)C(=O)O 1531263054 FWSTYYZOJLRWNO-LFWZTCNZSA-N 517.336 4.144 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(OCC(N)=O)c(I)c1 1531346846 ACWKOLICPQWJCB-NSKAYECMSA-N 709.120 4.457 30 40 KIEB O=C1[C@@H]2C3c4ccccc4C(/C=N/CCO)(c4ccccc43)[C@@H]2C(=O)N1c1ccc(Br)cc1 22000121 AEYFYHAONZYIHO-OZWPNRERSA-N 501.380 4.063 30 40 KIEB COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@@H]1CCCO1)[C@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1 97939728 GPLUZJYGARNLRQ-QMALHXIISA-N 564.591 4.401 30 40 KIEB CCCCCCCCCCCC(=O)N[C@@H](NC(=S)N[C@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl 100498033 SVKREBKHKOCTIE-RDJZCZTQSA-N 522.992 4.371 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C(=O)OC)cc1 100593266 SRGGGISYTNJMFV-IDISGSTGSA-N 535.593 4.042 30 40 KIEB CCOc1cc(Br)c(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCC 101311240 APLBMARHVPRVKB-MTANOCOASA-N 567.527 4.481 30 40 KIEB Cc1cc(C)c(C#N)c(S[C@@H]2CC(=O)N(c3cccc(N4C(=O)C[C@@H](Sc5nc(C)cc(C)c5C#N)C4=O)c3)C2=O)n1 103114444 SQSGNQPWZXFFOV-DNQXCXABSA-N 596.694 4.302 30 40 KIEB C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1cc(OC)c(OC)cc1Br)C(C(=O)OCC)=C(C)N=2 408927325 POINZSMDADKIQM-VPVLBGOXSA-N 676.383 4.353 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2cc(Cl)ccc2C)o1 408956385 RIUYFPHNUJWACT-XHXOMLTFSA-N 583.041 4.429 30 40 KIEB C#CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1OC 409231205 IMLAJZADKYJIHH-DJKKODMXSA-N 519.348 4.284 30 40 KIEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC#N 409293829 LWOQSDKTGPOHFD-UHFFFAOYSA-N 520.181 4.413 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC(=O)O 409302570 JJSGJZPBWQKFPP-UHFFFAOYSA-N 568.178 4.128 30 40 KIEB N#Cc1ccccc1COc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409361886 REPBPRKXQBVVCT-UHFFFAOYSA-N 520.299 4.106 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1 409402191 DJVQAEWEXIYARR-BYIOMEFUSA-N 507.974 4.206 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(N)=O)c(Br)c1Br 1531303363 FJQWOHFHWUSACR-JQAMDZJQSA-N 631.119 4.391 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc1OC 27529805 SLHNAKRVWMGWMG-XMHCIUCPSA-N 507.568 4.360 30 40 KIEB Cc1c(CCOC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc[n+]1CC(=O)c1ccc(Br)cc1 97983961 KDKFXTBDFYDDRB-UHFFFAOYSA-N 575.461 4.134 30 40 KIEB COc1cc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc(I)c1OCc1ccccc1Cl 150348823 WQVGYPQBSXRQNM-OCSSWDANSA-N 664.932 4.441 30 40 KIEB COc1cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 150385545 PVVNLKPDCDLXDR-RAWMCFOBSA-N 639.338 4.120 30 40 KIEB CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(CC)C2=O)cc(I)c1OCC(=O)O 409164402 IAFOJEWCIWJSHP-LUVROZRPSA-N 665.506 4.250 30 40 KIEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Cl)cc([N+](=O)[O-])c3OCC(N)=O)cc12 409286174 VYGVCONHIYDQEY-UHFFFAOYSA-N 547.911 4.126 30 40 KIEB COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)O 409287258 ZSNVSRWFHLMYJL-UHFFFAOYSA-N 529.505 4.181 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1OCC(N)=O 409335034 NUDGLEBXVWDQRG-GFCCVEGCSA-N 566.250 4.190 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl 409351948 XXAXGIDYLJWQFZ-UHFFFAOYSA-N 521.386 4.340 30 40 KIEB COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cc(OC)c5c(c3)OCO5)CC(=O)O4)C2=O)c(OC)c1 524731854 MPXMVFCPOQAZDA-CEVOVPAXSA-N 502.475 4.498 30 40 KIEB biogenic C=CCc1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(N)=O 1531303036 BMSWBBQUOYEUQT-VMJBBSNPSA-N 527.419 4.156 30 40 KIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 9275546 RGSUNCKUPVZXDK-NHFXJNLRSA-N 502.365 4.121 30 40 KIEB O=C(CN1C(=O)/C(=N/Nc2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc21)Nc1ccccc1 100511553 RZTLLEZISVWUDW-MUGXBBEHSA-N 514.545 4.187 30 40 KIEB CCCCCCCCn1c(=N)c(C(=O)NCCc2ccc(OC)c(OC)c2)cc2c(=O)n3ccccc3nc21 101049058 NKKAXYQTIXSZDF-UHFFFAOYSA-N 531.657 4.479 30 40 KIEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102175260 UDYOZXSIJFOYOY-ONQGDUAMSA-N 506.643 4.482 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O 103790486 FPNVORQHTFOBPG-OCEWKHMESA-N 532.662 4.364 30 40 KIEB Cn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 107764455 OGYLGTFLZFOZKI-UHFFFAOYSA-N 545.488 4.050 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cn(S(=O)(=O)c5cccc([N+](=O)[O-])c5)c5ccccc45)c(=O)n32)cc1 164296876 OCBBVVHTUZGVDV-IMUCPKNRSA-N 684.752 4.463 30 40 KIEB COc1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 226822681 URLMNQMVGVBKOF-AZWHKSQTSA-N 580.128 4.086 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc(C)cc2)c(OC)c1 408943611 FWZOIRKMHUEBFI-AXKHWPSZSA-N 618.687 4.103 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O[C@H](C)C(=O)OC 409319894 NHIVHQVTOBSFLL-OAHLLOKOSA-N 515.408 4.000 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)OC 409321200 FJSPXEAOOKDXJS-UHFFFAOYSA-N 537.754 4.107 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1 409323063 MUYGHNCFVUPBQQ-UHFFFAOYSA-N 651.312 4.292 30 40 KIEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCC(=O)Nc1ccc(C)cc1 409350927 WHVGPVYWXUYVOD-UHFFFAOYSA-N 537.370 4.081 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(I)cc1 409361799 RLECATQXNRPENM-UHFFFAOYSA-N 567.840 4.383 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)N2CCOCC2)c(I)c1 1531255956 YRKQQMHWCOUGKZ-RWPZCVJISA-N 653.315 4.226 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccc(OC)cc1OC 8415895 NLCKIKGENRBWGE-SACAOSOOSA-N 549.620 4.426 30 40 KIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@@H]1c1ccc(Br)cc1 8837684 BDMDKDXCKRUPIS-HFEWCJDKSA-N 511.420 4.169 30 40 KIEB Oc1ccc(/N=N/c2cccc3ccccc23)cc1/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 8872340 SSDSSVAUVLJNNS-OPJSZKJISA-N 539.600 4.265 30 40 KIEB COc1cc2c(cc1OC)[C@@H]1C/C(=N/NS(=O)(=O)c3ccc(C)cc3)C3=C(CC(C)(C)CC3=O)N1CC2 32106778 DTXQYOYQOCABGG-LNCXERKOSA-N 523.655 4.293 30 40 KIEB biogenic C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(N(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 100533529 XMXBVVDZGBQIME-ZDQFFALBSA-N 612.546 4.200 30 40 KIEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N/c1c(C)n(C)n(-c2ccccc2)c1=O 100849797 KKEJLDWRJCQVQK-PJKLNKOBSA-N 554.470 4.393 30 40 KIEB CCOc1cc(Br)c(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OCC 101311267 FHMFRVAGQPMABU-AUVATAAUSA-N 567.527 4.399 30 40 KIEB N#Cc1c(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3cccc([N+](=O)[O-])c3)C2=O)sc2c1CCCC2 102184446 NGCTWBZWYZCEQF-RJGXRXQPSA-N 500.536 4.458 30 40 KIEB C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cccc(C)c1C 108065353 REPGWGNNCZYYAL-ACCUITESSA-N 521.643 4.159 30 40 KIEB C[C@]12C=C/C(=N/OCC(=O)N[C@@H](C(=O)O)[C@H](O)c3ccccc3)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 118918967 NAXGFINKMZYUEU-ZFORSVNBSA-N 536.669 4.152 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(C)n(-c2ccc(Cl)cc2)c1C 408939038 AXOBIMPNWOBMHR-UNNJPPRRSA-N 596.084 4.268 30 40 KIEB CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)O 409285575 XQAGKSLFQQFBRM-UHFFFAOYSA-N 547.362 4.109 30 40 KIEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(=O)O 409287603 XCHSVCJDAXAIQG-UHFFFAOYSA-N 553.207 4.228 30 40 KIEB COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1O[C@@H](C)C(=O)O 409308970 ZRGZMVLROBBEJT-ZDUSSCGKSA-N 502.365 4.199 30 40 KIEB O=C(COc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br)Nc1ccc(F)cc1 409406163 QAWPPJIJMIFQBM-MFRYECHYSA-N 546.780 4.400 30 40 KIEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC 5918769 ZFARADKYOKIZTL-ONOMSOESSA-N 564.679 4.498 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(OC)cc2)nc1C 9046440 HUGBOKVFMHASMI-HXUWFJFHSA-N 508.552 4.347 30 40 KIEB COc1cc(/C=N/Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])ccc1OCc1ccccc1 12586210 AAVFBBYBKSYLLI-YZSQISJMSA-N 510.572 4.413 30 40 KIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 20132881 ULQPTCIUYFFTJE-DEOSSOPVSA-N 508.571 4.379 30 40 KIEB CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)ccc1O 102892157 YLWOMBMOKLOWMU-CZNAVJSXSA-N 501.535 4.227 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(OC)ccc4Br)c(=O)n32)cc1 408846331 MWINSKMATUTFFA-FCKOQQNDSA-N 569.477 4.134 30 40 KIEB C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OCC)cc1)C(C(=O)OCC)=C(c1ccccc1)N=2 408907921 CLSCZNQCAUWOEU-ODRZPYGQSA-N 564.663 4.346 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1c(C)n(C(C)C)c2ccccc12 408937863 ABBYYZPRYONNBG-KKKOCCAGSA-N 563.655 4.051 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@@H]1c1ccc(Cl)cc1 408984773 MRSBTYHOKHUNCT-UXAZKMGBSA-N 556.043 4.491 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C#N)cc4)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409029900 CVNFOUQIROQLHP-YRDQNKFLSA-N 697.766 4.208 30 40 KIEB C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1I 409040770 UNGDGQNJONZKHG-PZHBDVNGSA-N 710.331 4.020 30 40 KIEB COc1cc(/C=C(\Sc2n[nH]c(C)n2)C(=O)O)cc(I)c1OCc1ccccc1C#N 409193043 HLWJKRZLRZJARZ-NVMNQCDNSA-N 548.362 4.395 30 40 KIEB COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(OCc2ccccc2)cc1 8383870 KTZKBOBWKPMCBG-AREMUKBSSA-N 501.535 4.262 30 40 KIEB C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)O)[C@@H](O)c5cccc([N+](=O)[O-])c5)CC[C@]4(C)[C@H]3CC[C@@]21C 118919069 GUUYBACHNMXKAX-IBEMIBQFSA-N 583.682 4.284 30 40 KIEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl 118926652 YMUFSARHPRKWOR-GVTQVADCSA-N 546.016 4.208 30 40 KIEB O=c1nc(CN2CCO[C@H](OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H]2c2ccc(F)cc2)[nH][nH]1 139399393 FYADPUQVZFJTEM-RTBURBONSA-N 520.405 4.391 30 40 KIEB C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 223036542 ULLIEXOXIHKXRZ-LJAQVGFWSA-N 545.705 4.002 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cn(CC#N)c4ccccc34)c(=O)n2[C@H]1c1cccs1 408910435 IHJOFBMLOFXGIR-VEOZPNHKSA-N 550.665 4.475 30 40 KIEB N#Cc1ccccc1COc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(Cc2ccco2)C1=O 409374551 SSHYIRGPMNMTET-RGVLZGJSSA-N 506.312 4.155 30 40 KIEB N#Cc1ccccc1NC(=O)[C@@H](OC(=O)c1ccccc1Cl)[C@@H](OC(=O)c1ccccc1Cl)C(=O)O 409375193 GYSLYCVORZCGIX-LEWJYISDSA-N 527.316 4.339 30 40 KIEB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1OCc1ccc2c(c1)OCO2 409399444 IRLLAZKKYXHNPK-NHDPSOOVSA-N 546.532 4.204 30 40 KIEB C[C](CC(=O)C[C@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](OC(C)=O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O 1560404592 NUFNRHRHKHZEKP-DZANJCQBSA-N 569.671 4.048 30 40 KIEB CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(COc2cc(F)ccc2[N+](=O)[O-])c1 1003360 GOQROLTYLOTOOB-QFIPXVFZSA-N 512.490 4.176 30 40 KIEB COc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1O 29748148 WMTXUNDSEIEXRZ-IIOOSLMMSA-N 540.594 4.454 30 40 KIEB C=CCOc1c(I)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OC 32116814 BBNSEUNNASVSIA-LICLKQGHSA-N 508.287 4.097 30 40 KIEB COc1cc(/C=N/N2C(=O)CN(Cc3ccccc3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 100325330 GTVISJUQJQFJCM-PTRPMWTQSA-N 535.597 4.115 30 40 KIEB CCN1C(=O)/C(=C/c2cccc(I)c2F)S/C1=N/S(=O)(=O)c1ccc(F)cc1 100973755 YTOQDEWYTBUCLQ-AAFZZKJISA-N 534.347 4.251 30 40 KIEB Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)Cc2ccc(F)cc2)S[C@H]2CS(=O)(=O)C[C@H]21 101313188 OBPHIRNNNDCHGI-OKMZTDLNSA-N 511.438 4.049 30 40 KIEB C#CCOc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@@H](c1ccccc1OC)C(C(=O)N(CC)CC)=C(C)N=2 101528661 HQGLFJJGACNYQF-RMNLPTLGSA-N 565.695 4.277 30 40 KIEB CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)ccc1OCCC(C)C 102551869 CXNLWTQMRNUFRN-MIOXIQPJSA-N 580.678 4.035 30 40 KIEB C=CCSc1nnc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OCC)cc2)s1 223101421 LDKHXAYBLYMWKO-UHFFFAOYSA-N 508.622 4.188 30 40 KIEB O=[N+]([O-])c1cc(/C=N\N=c2[nH]c3nonc3[nH]c2=Nc2ccc(Br)cc2)c(Cl)cc1Cl 408720629 APMPHELTXSVGQD-YXSASFKJSA-N 524.122 4.024 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OS(=O)(=O)c5ccc(C)c([N+](=O)[O-])c5)cc4)c(=O)n32)cc1 408851292 AYJZMPJKUMLMIW-JLKMOJGBSA-N 675.741 4.347 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2cccc(Cl)c2)c1C 408957141 SIHVGLRCFRUFGI-ZXRVEBJPSA-N 596.084 4.268 30 40 KIEB Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(I)c(OCC#N)c(I)c3)C2=O)cc1Cl 408984680 SLUHZYHXXIOTFE-MLPAPPSSSA-N 647.594 4.426 30 40 KIEB COc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)ccc1OCc1ccc(C(=O)O)cc1 409068590 HGAKJKPKJUUMDU-UHFFFAOYSA-N 531.561 4.470 30 40 KIEB C#CCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)OCCCC)C2=O)cc1I 409197933 SFFSXVGURHMFIC-GDNBJRDFSA-N 625.222 4.287 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(O[C@H](C)C(=O)O)c(OC)c1 409308265 WWICNSHBLVUCJQ-LLVKDONJSA-N 600.207 4.069 30 40 KIEB COc1ccc(/C=N/Nc2nc(-c3cccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)c3)cs2)c(OC)c1 9286881 FZPABYGFSJFUKV-UAYRCMIESA-N 516.645 4.071 30 40 KIEB Cc1ccc(S(=O)(=O)/N=C(/CN2CCCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@@H]2c2ccc(N(C)C)cc2)cc1 100770961 AVAWUVXJTRPBEA-XBVONDGYSA-N 609.818 4.258 30 40 KIEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)s1 100973310 ARXYQKJIGIPWLM-OFLRGPKASA-N 504.442 4.258 30 40 KIEB CC(C)CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)c1 102076843 RPZNIMWUXFOOBV-CZNAVJSXSA-N 508.615 4.256 30 40 KIEB C=CCn1c(SCC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccc(Cl)cc1Cl 102900244 KKOCRARSPQNHRW-QGZVFWFLSA-N 529.515 4.488 30 40 KIEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1 408824393 HKQRCZXIHVFBGC-ASSGYOTOSA-N 518.635 4.150 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(I)c3OCC#N)c(=O)n2[C@@H]1c1ccc(C)cc1 408834483 WGIBDPVATDQLGG-ZRELAVNMSA-N 678.346 4.376 30 40 KIEB C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c1 408907303 AVQBRWVEDCHEHP-ODRZPYGQSA-N 564.663 4.346 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1 408916164 VISXVRVFZJIFRG-RWDZFFNTSA-N 565.651 4.237 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2cccc(Br)c2)o1 408939815 BQRYICVZEVXYCR-MEGFMSEWSA-N 613.465 4.230 30 40 KIEB C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)cc1OC 408956124 YSWLDUXHHXBRLY-JUTHHCEFSA-N 619.921 4.406 30 40 KIEB CCOC(=O)COc1c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409277662 CFUNATGSHFQKHK-UHFFFAOYSA-N 537.754 4.107 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)[C@H]1c1ccc(O)c(OC)c1 524729523 XFNXKVYGBUGGII-ZEMJTJHXSA-N 569.994 4.082 30 40 KIEB biogenic COC(=O)C[C@H](c1ccc(-c2ccc(C(C)=O)cc2)o1)c1c(O)ccc2c1O/C(=C/N1CCOCC1)C2=O 1081803838 DOWUVKBZIHEVCE-NSRYLYFRSA-N 517.534 4.299 30 40 KIEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1 8383742 QMMFOENPRDBOBB-KMRXNPHXSA-N 534.653 4.490 30 40 KIEB COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 12658542 QTBJVSGYVIWCOB-FDPCFDFJSA-N 538.689 4.151 30 40 KIEB COc1ccc(NC(=O)C[C@@H]2S/C(=N/S(=O)(=O)c3ccc(C)cc3)N(C3CCCCC3)C2=O)cc1 33764336 SHVWMYBJHIQDSO-GOTSBPSXSA-N 515.657 4.354 30 40 KIEB COc1ccc(CCN2C(=O)/C(=C/c3c(C)c(C#N)c(=O)n(C)c3N3CCN(c4ccc(F)cc4)CC3)SC2=S)cc1OC 97946770 PBOITLKYKKMIJY-VEILYXNESA-N 633.771 4.492 30 40 KIEB CCN1C(=O)/C(=C/c2cccc(I)c2F)S/C1=N/S(=O)(=O)c1ccccc1 100973467 LDCUSOGQWBSHHS-ZTFLGGKRSA-N 516.357 4.111 30 40 KIEB COc1ccccc1NC(=O)COc1c(Br)cc(/C=C2/SC(=S)N(NCCC#N)C2=O)cc1OC 101603138 FZZRSHRKTLDKRE-XDHOZWIPSA-N 577.482 4.103 30 40 KIEB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1 150424554 HVGAGKNTAUIYQJ-AVNHHJFPSA-N 641.553 4.029 30 40 KIEB CC(=O)OC(C)(C)/C=C\C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@@]12C 263603132 NDYMQXYDSVBNLL-BBMUASBBSA-N 556.696 4.190 30 40 KIEB CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)c(Br)cc1OCC#N 408759701 KAEJZBSLOJMICQ-OQLLNIDSSA-N 563.202 4.488 30 40 KIEB COCCN1C2=C(C(=O)CCC2)C(c2cc(I)c(O)c(OC)c2)C2=C1CCCC2=O 408894217 FCHWRHHLHXXYSQ-UHFFFAOYSA-N 523.367 4.065 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 408949036 LHDIUWJLULCNTM-FWRNFQNTSA-N 698.527 4.457 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc(C)cc2)cc1 408953667 OVVLPYMLIZIHJF-NZWWBEKWSA-N 588.661 4.095 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccccc1C(C)C 10002261 SBQRJWFMVWQPEX-UHFFFAOYSA-N 509.632 4.266 30 40 KIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1cc(OC)c(OC)c(OC)c1 20150223 UNGPTGPEAOGMDF-NRFANRHFSA-N 517.648 4.096 30 40 KIEB COc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(c3ccc(F)cc3)CC2)cc1OC 98000036 VNSUVQOWLGIPTI-XMMPIXPASA-N 554.626 4.079 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(OC)ccc1OC 100575964 LDKYQUNQTXXYLB-WHLCRQNOSA-N 537.609 4.272 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 101312326 NPZVQTIBWLMENX-FYTHJPPQSA-N 594.553 4.187 30 40 KIEB Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(C(C)(C)C)cc1 102874151 FVJAKKOJBFGZJU-KQAPWQHSSA-N 516.642 4.003 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(I)c3OCC#N)c(=O)n2[C@H]1c1cccs1 408767708 GKLUMJSKMPFZHD-DDYRAIOVSA-N 670.348 4.129 30 40 KIEB C#CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC 408821404 GZHHHWHJKXKDPY-ZMIGGIFCSA-N 595.515 4.280 30 40 KIEB COC(=O)COc1c(I)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1I 408931549 NAXKJHVIGYGVAB-FSJBWODESA-N 606.198 4.035 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(N)=O)c(Cl)c1Br 409314687 GUZCSPOUSJADEL-UHFFFAOYSA-N 586.668 4.282 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@H](C)C(=O)O)c(OC)c1 409317554 VIWFHRFVSBWWFP-UONOGXRCSA-N 532.391 4.424 30 40 KIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCc1ccc2c(c1)OCO2 409352453 CNMGSXCNBLPEDM-UHFFFAOYSA-N 538.354 4.453 30 40 KIEB N#Cc1cccc(NC(=O)N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4ccc(Oc5ccccc5)cc4)CO[C@H]23)c1 4235523 DPROQLCDEIWSPZ-ZYQDXHPFSA-N 500.511 4.256 30 40 KIEB biogenic,in-vitro CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C(=O)OC)cc1 20330819 NLEGUPOJNQJZRX-BVZFJXPGSA-N 506.599 4.107 30 40 KIEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](C(=O)O)c1ccccc1 70692284 AAWBDGGLUFHFCY-ODHAZWSVSA-N 579.690 4.084 30 40 KIEB biogenic CCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)CCCCC 95817187 XGPRSRGBAHBMAF-NQWCLMGHSA-N 560.728 4.193 30 40 KIEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1 100972791 YUVNHTLVEDYLNS-OCLJWFPGSA-N 542.864 4.306 30 40 KIEB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1 101314077 VCSLOERUAYXLCE-XNDAWQROSA-N 568.092 4.217 30 40 KIEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)c1C 102542174 GFDARXYNNCGIMI-GAPOMRBKSA-N 537.657 4.076 30 40 KIEB CC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 408729382 DYLLTGOBZZQONB-GVMLUORFSA-N 528.590 4.058 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OS(=O)(=O)c1ccc(Cl)cc1 409075001 WHTONALOOFKNIP-LPYMAVHISA-N 597.989 4.419 30 40 KIEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc([N+](=O)[O-])ccc3O[C@H](C)C(=O)O)cc12 409296958 JNCOEEYBTUMZKF-OAHLLOKOSA-N 528.477 4.461 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(=O)O)c(I)c1 409307213 RQGGRFRSAFLCEH-UHFFFAOYSA-N 682.050 4.276 30 40 KIEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Br)c1OC(C)C 409356269 FWZDXYDBPZBRRI-UHFFFAOYSA-N 511.170 4.305 30 40 KIEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OCC 409385962 MUWZRVVNNVESJY-WOJGMQOQSA-N 567.357 4.318 30 40 KIEB COc1cc([C@@H](CC(=O)N2CCN(CCCN(C)C)CC2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O 1547205819 MFYYQFWIHGHNOZ-FHWGDTPFSA-N 686.202 4.076 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1OC 2072840 RZGPBPHKQYGSMX-WINIVTDRSA-N 507.583 4.264 30 40 KIEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OCc3ccccc3)cc2)o1 8440896 FBBLONPXFZQMAG-AREMUKBSSA-N 502.567 4.078 30 40 KIEB CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCOC)cc1OCC 9471301 SVARBVSBVOUZKN-VWLOTQADSA-N 511.571 4.260 30 40 KIEB CCCCN1C(=O)[C@]2(C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 20391703 CMQADOCFPMYZDL-GDLZYMKVSA-N 501.583 4.264 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C(C)C)cc2)C(C(=O)OCC)=C(C)N=3)ccc1O 59677863 WBGXDFIGJKNDTC-MKWGYRPRSA-N 502.636 4.356 30 40 KIEB C[C@H](NC(=O)/C(C#N)=c1\s/c(=C/c2cccc(Br)c2)c(=O)n1-c1ccccc1)c1ccccc1 97968761 ZROOJODLAZEHIM-YPSOSYAVSA-N 530.447 4.042 30 40 KIEB O=C1CC(c2ccccc2)CC(=O)C1=CNCCN1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 100424838 VQLWBXLCIZRVAK-UHFFFAOYSA-N 515.441 4.332 30 40 KIEB CCCCCCCCn1c(=N)c(C(=O)NCCc2ccc(OC)cc2)cc2c(=O)n3ccccc3nc21 100899944 ISVGMGAAMHDTEQ-UHFFFAOYSA-N 501.631 4.470 30 40 KIEB C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C 110136603 YDZXCWKBVAURIR-UHFFFAOYSA-N 545.419 4.104 30 40 KIEB C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@@H](O)c5cccc([N+](=O)[O-])c5)CC[C@]4(C)[C@H]3CC[C@@]21C 118919068 GUUYBACHNMXKAX-OYVOBEEQSA-N 583.682 4.284 30 40 KIEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 408869733 RGEOLQPVUOWNPH-JKAZHNAASA-N 539.591 4.030 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(OC)c(OCc2ccc([N+](=O)[O-])cc2)cc1Br 408943508 FVAAHGZQRLSIOU-MSVSOFJVSA-N 728.553 4.465 30 40 KIEB C=CCOc1c(I)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1I 409022368 LSHLDLAZSMCEHE-WOJGMQOQSA-N 643.219 4.300 30 40 KIEB COC(=O)COc1c(Br)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409280985 LDLNMISTDGELPW-UHFFFAOYSA-N 582.205 4.387 30 40 KIEB COc1c2c(c(Br)c3c1OCO3)CCN(C)C(C(=O)c1ccc(NC(=O)[C@@H]3CCCO3)cc1)=C2 524730600 OPTUBLCWZCBFHW-IBGZPJMESA-N 529.387 4.016 30 40 KIEB biogenic CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1O[C@H](C)C(=O)O 1531342622 CJSMEJUKEDYXEL-WPSVBWTFSA-N 515.408 4.473 30 40 KIEB N#Cc1cnn2ccn([C@@H]3O[C@@H](COC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@@H]3OC(=O)c3ccccc3)c12 5759972 UAJUKYWXZLZMBD-PFWSVGDOSA-N 576.565 4.213 30 40 KIEB C/N=C1/S/C(=C\c2cc(OC)c(OCC(=O)Nc3ccc(F)cc3)cc2Br)C(=O)N1C 59104802 ODZHERZVNPCECC-YKHCWLLVSA-N 508.369 4.146 30 40 KIEB C[C@H](CCc1ccco1)/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 70698923 HYOVTNBCVIWXTH-BUGVXWOESA-N 525.686 4.384 30 40 KIEB biogenic COc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC 102864716 PMFGOTAGIRNSPS-TXTDGAROSA-N 552.668 4.191 30 40 KIEB CCOC(=O)[C@](NC(=O)Nc1ccc([C@](O)(C(=O)OCC)C(F)(F)F)cc1)(Oc1ccc(F)cc1)C(F)(F)F 103539926 YHXSURLGOBSUON-SFTDATJTSA-N 570.414 4.161 30 40 KIEB CCOC(=O)COc1c(I)cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OC 408795978 NVLWLTWXLPTLAA-GQAVQUARSA-N 596.399 4.174 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(N(C)C)c(Br)c4)c(=O)n32)cc1 408849850 ZVDNXYOJZXXLKP-ZDQFFALBSA-N 582.520 4.192 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(OCc2ccc(C(=O)O)cc2)c(OC)c1 408952279 NXEGLZWYXSGCOS-PZTKYJRTSA-N 774.565 4.098 30 40 KIEB C#CCOc1c(Cl)cc(Cl)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC(=O)OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2 409035971 RBEDAELVQROBBK-ASZHOJRSSA-N 659.544 4.068 30 40 KIEB CCCN1C(=O)N/C(=C/c2cc(I)c(OCc3ccccc3C#N)c(OC)c2)C1=O 409220672 DCPMQZCLJFOQCY-VCHYOVAHSA-N 517.323 4.053 30 40 KIEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 409354561 HSRGODKWGKJKJS-UHFFFAOYSA-N 572.315 4.085 30 40 KIEB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)c(OCc4ccccc4C#N)c([N+](=O)[O-])c3)C2=O)o1 409402104 VHRLDGUTIKEHNR-OCKHKDLRSA-N 581.335 4.280 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc(I)c1OCc1ccccc1 1529328389 XGTIBQCAAMYMKB-MGDRPIQMSA-N 554.384 4.266 30 40 KIEB COC(=O)[C@@H]1C(=O)C(C)=C2O[C@]3(C[C@]2(C)[C@@H]1C)[C@H](C)[C@H](OC(C)=O)C[C@H]1C(C)(C)OC(=O)CC[C@@]13C 1772591757 OJRXVNVACZFNQK-MMFOIFQVSA-N 504.620 4.143 30 40 KIEB Cc1nc(-c2ccc(/N=C/c3ccc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)cc3C)cc2)c(C)s1 1655576 DYXKMFCGPJJULY-YZSQISJMSA-N 565.739 4.245 30 40 KIEB COc1ccccc1N1CCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(C)cc2)CC1 9375494 HBXCIKQYXGNLTM-AREMUKBSSA-N 513.623 4.312 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1OCC 9471290 AOEHCOUPYZQCFY-AREMUKBSSA-N 516.550 4.429 30 40 KIEB Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc([N+](=O)[O-])c1 102169165 DSVBOLCXQFTSDD-CJJGVWJISA-N 537.613 4.082 30 40 KIEB CC(=O)O[C@@H]1[C@@H]2[C@H](OC(=O)Cc3ccccc3)[C@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C/[C@@H]2[C@@H](CC[C@@]13CO3)C2(C)C 195423673 SDGDWRYYHQOQOJ-QMPMPGBZSA-N 552.664 4.381 30 40 KIEB CCOc1cc(/C=C2/SC(=Nc3ccccc3I)NC2=O)ccc1OCC(=O)O 408748534 DRGPUABSAKFBOO-LICLKQGHSA-N 524.336 4.045 30 40 KIEB COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2C3c4ccccc4C(/C=N/N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@H]67)[C@H]5C4=O)(c4ccccc43)[C@@H]2C1=O 409049630 ZJILYQFGWHUKOM-XNVHOFJASA-N 640.652 4.193 30 40 KIEB C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c1 409081929 OVYXRTFEVDTPDZ-QVOHLBINSA-N 537.641 4.447 30 40 KIEB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(I)c1OCc1ccccc1C#N 409145565 REAQCGJKIQVMOJ-LPYMAVHISA-N 633.464 4.036 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@@H](C)C(=O)OC)c([N+](=O)[O-])c1 409306293 ZHWLKEROEOJLPR-KGLIPLIRSA-N 561.389 4.412 30 40 KIEB COC(=O)C[C@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(O)cc1 524730565 NKVPKNXDKUJVKY-PTEODDATSA-N 516.930 4.145 30 40 KIEB biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccccc1OC 8415865 ZWLWMIMAYKQTEE-BYXVTNLJSA-N 519.594 4.418 30 40 KIEB CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2C[C@H](C)O[C@H](C)C2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O 85898529 BRABDVQJAQWAGD-ANWKTOLDSA-N 808.922 4.067 30 40 KIEB O=C(O)COc1cc(Br)ccc1/C=C1/SC(=Nc2ccc(I)cc2)NC1=O 408750240 YMVOXKNWZYBEMW-VIZOYTHASA-N 559.179 4.409 30 40 KIEB C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3cccc(C(=O)O)c3)c(OC)c2)C1=O 409046364 KGMYWQVWBYBSPF-WOJGMQOQSA-N 502.342 4.404 30 40 KIEB CC(C)[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C 409168573 MXYNBHALBTYGFW-NRFANRHFSA-N 508.673 4.485 30 40 KIEB COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)N1CCOCC1 409282257 GLRYZVPMZMTDHW-UHFFFAOYSA-N 596.562 4.219 30 40 KIEB C=CCOc1c(I)cc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=O)N=C2O)cc1OC 2936654 ZJJOGECJZYSJAF-MHWRWJLKSA-N 534.306 4.380 30 40 KIEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)C[C@@H]1c2ccccc2CCN1S(=O)(=O)c1cccs1 3515566 VHIXHJWYPHMBCD-OAQYLSRUSA-N 530.027 4.133 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Br)c(OC(C)=O)c(OC)c4)c(=O)n32)cc1 8445288 IULIVIYGSDALMH-GJFKPFFXSA-N 627.513 4.060 30 40 KIEB Cc1cccc2c1[nH]c1nc(N/N=C3/C(=O)N(C)c4c(Br)cc(Br)cc43)nnc12 8456289 HBEBCFVDVLKICP-MFKUBSTISA-N 515.169 4.132 30 40 KIEB C=CCn1c(SCC(=O)Nc2c(Cl)cc(S(N)(=O)=O)cc2Cl)nnc1-c1cccc(C)c1 12694855 IOLCQUARMDEHJA-UHFFFAOYSA-N 512.444 4.125 30 40 KIEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl 32639240 LFZTZKZIXLTNKF-LHUFXSHWSA-N 505.832 4.327 30 40 KIEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 97966838 IIWDYWQYBUPBEH-YKGWIAGDSA-N 554.643 4.500 30 40 KIEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccccc3)cc2)c1 102706669 QMXIHQDMCHKJEN-TXTDGAROSA-N 512.606 4.328 30 40 KIEB C=CCSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)s1 225380890 UYZYTNAWFYAUPE-LJQANCHMSA-N 502.643 4.028 30 40 KIEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O 408547787 MWPYPDAJAYPZSY-UHFFFAOYSA-N 521.683 4.475 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br 408767719 GMRINOWUDLNJPM-QJWUKVPRSA-N 662.946 4.142 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2cccc(Cl)c2)o1 408945388 HLZLZSLGANDKRN-AAGWNSTHSA-N 569.014 4.121 30 40 KIEB COC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409300343 YNJKLAQFWQTMMH-CYBMUJFWSA-N 561.389 4.196 30 40 KIEB C=CCOc1c(OCC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c1Br 409407615 NACYIOZEYQOKPO-GVAFMPQTSA-N 524.209 4.316 30 40 KIEB COC(=O)C1=C(C)[C@]2(C)C[C@@H]3[C@](C)(CC[C@@H]4C(C)(C)OC(=O)C[C@@H](OC(C)=O)[C@]43C)OC2=C(C)C1=O 1772591500 ZBMFKBZJWFYVTQ-RAINABCVSA-N 502.604 4.208 30 40 KIEB CCOc1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)cc(I)c1OCc1ccccc1 408734671 BOYQFMSBCXOSTC-CCVNUDIWSA-N 577.398 4.481 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2OCCC)C(C(=O)OCCOC)=C(C)N=3)cc(OCC)c1O 409010558 BYQSFEAEBPANDC-QWYUUOJISA-N 622.740 4.055 30 40 KIEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1Cl 409049308 YYNPJEJXVXHZNO-PZHBDVNGSA-N 527.429 4.117 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)ccc1OCC(N)=O 1531255020 WHXTWEMCINGGRW-LPUHGPTISA-N 536.224 4.181 30 40 KIEB O=C(O)COc1c(Br)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 1531384070 DLANSGQRONPFBE-BRJLIKDPSA-N 523.299 4.080 30 40 KIEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O 1531384347 GPRBYBZNLGFKHP-ZXSUQFSISA-N 502.483 4.105 30 40 KIEB COCCN1C(=O)/C(=C\c2cc(I)c(O)c(OC)c2)S/C1=N\c1ccccc1 9311523 WPICIHHIHLWOSP-JRLDGGGSSA-N 510.353 4.256 30 40 KIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@]23C(=O)N(CCCC)c2ccccc23)cc1 9557116 PWDFBKOIKXVQII-LJAQVGFWSA-N 504.583 4.167 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@H]1c1ccc(OC)c(OC)c1 103129518 HZAYZYLJKIRBKJ-SQMFLSJESA-N 549.620 4.426 30 40 KIEB CCCC[C@H](NC(=O)[C@H](C)NC(=O)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O 253499108 OFARKSZXSODUMO-JMEROVRLSA-N 572.743 4.475 30 40 KIEB biogenic CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1c(C)n(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12 408939199 BAJISJHTXIBBOQ-NGLSDAINSA-N 656.696 4.427 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccccc2Cl)cc1 408954297 PJBWQKAZPDOHQR-QPFMNXPFSA-N 609.079 4.440 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1 408959363 ZKKSHWUVKCEOSC-FJPUGJPESA-N 614.011 4.029 30 40 KIEB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(OCc4ccccc4C#N)c(OC)c3)c2=O)=N1 409042069 XIXJKVCZMGRMCA-PKYOQBLNSA-N 565.651 4.258 30 40 KIEB C#CCOc1ccc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=S)N2CC(=O)OC)cc1Br 409059962 SUJRBRZWFXJTLH-PDGQHHTCSA-N 519.804 4.262 30 40 KIEB COC(=O)COc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1I 409296446 IFODDNXFBQOVDX-UHFFFAOYSA-N 598.235 4.495 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@H](C)C(=O)OC)c([N+](=O)[O-])c1 409314190 FKXGVECEFLIGHF-CQSZACIVSA-N 561.389 4.241 30 40 KIEB Cc1ccccc1NC(=O)COc1c(I)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I 409407869 VTCIJQNBVJALMQ-WWLNLUSPSA-N 681.268 4.363 30 40 KIEB COc1cc(-c2nnn(C(C)C)n2)cc(NC2=CC(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)c1O 604404259 AHNNZRTWKZOASI-QWVSSGJLSA-N 570.002 4.225 30 40 KIEB biogenic C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(CCN4CCOCC4)Cc4cc(OC)ccc4OC)[C@H]3C[C@H]12 20759535 TZFPNBBHWXEWSL-DVECTRNLSA-N 512.691 4.152 30 40 KIEB biogenic C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 33915765 BJXYSKNGHPTGLN-IBGZPJMESA-N 507.660 4.494 30 40 KIEB COc1c2c(cc3c1[C@@H](C#CCOc1ccc4c(c1)CC[C@@H]1[C@@H]4CC[C@@]4(C)[C@H]1C[C@@H](O)[C@@H]4O)N(C)CC3)OCO2 70708316 JIJBIRWDXBJAGK-SPBYAHBTSA-N 545.676 4.223 30 40 KIEB O=S(=O)(c1ccc(Cl)c(NC(=S)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)c1)N1CCOCC1 97980878 XCMSDAPXYQNSLS-FDAWAROLSA-N 639.159 4.305 30 40 KIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2O)[C@H]1c1ccc(OC)c(OC)c1 101162875 RZGHDPDDTRDKAP-HSZRJFAPSA-N 547.446 4.482 30 40 KIEB C/C1=C/[C@H](C)C/C=C/[C@@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@]23C(=O)CCC(=O)C1=O 169621144 RIZAHVBYKWUPHQ-CZRCJEHISA-N 528.649 4.265 30 40 KIEB in-vitro C=CCOc1c(Br)cc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OCC 408565467 KYPMAPSFJPAXQN-MXSFIFILSA-N 528.403 4.467 30 40 KIEB CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=C3\C(=O)C(C(=O)OC)=C(C)N3c3ccc(Br)cc3)o2)cc1 408829301 PFDWRMOWKIQENU-BUVRLJJBSA-N 636.455 4.351 30 40 KIEB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(C)cc2)n2c(s/c(=C\c3cccc(OCC#N)c3)c2=O)=N1 408928262 YWGCZLMTVAXZRY-HPFVHPJRSA-N 520.614 4.085 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)cc(I)c1OC(C)C 408943256 FLCXHLYWXGNURJ-NZIXWJBMSA-N 731.382 4.361 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(Br)c3OCC#N)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409042094 BILVYBBLAZTTGL-WCDDXEHASA-N 749.434 4.176 30 40 KIEB CCOC(=O)COc1c(Br)cc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OC 409059418 XFGWYLSEUHSROX-QGMASGCISA-N 549.399 4.332 30 40 KIEB CCOC(=O)COc1c(I)cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1OC 409085592 BVXLGIVOSVASMD-KTZMUZOWSA-N 523.249 4.102 30 40 KIEB CCOc1c(I)cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1I 409096482 DLLXAJWTIWZBBQ-QGMBQPNBSA-N 538.083 4.044 30 40 KIEB C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(Cc2ccc(OCCC)c(OCC)c2)C1=O 409188800 GHTDVKRXEFMSJS-HMMYKYKNSA-N 541.398 4.311 30 40 KIEB C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O 409207174 SSJGMIXJKVALCU-CJLVFECKSA-N 542.455 4.399 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1OC 409275569 VVYWZAURWCHRBX-BKUYFWCQSA-N 541.423 4.091 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC(C)C)c(OC)c1 409280727 LYDAWMBOEFXEOH-UHFFFAOYSA-N 516.392 4.333 30 40 KIEB CC(C)(O)C(=O)O[C@]1(C)CO[C@@]23CC[C@@]4(C)[C@@]5(C)c6[nH]c7cc(Cl)ccc7c6C[C@@H]5CC[C@]4(O)C2=CC(=O)[C@H]1O3 514288154 RPVALKVDXNGLQH-PJJRBFJBSA-N 570.082 4.270 30 40 KIEB biogenic,in-vitro C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 2282773 DEAAANDDFUZJRN-GTWFGUSFSA-N 532.662 4.279 30 40 KIEB COc1cc2c(c(OC)c1)C(=O)C1=C(O)[C@@H]3C(=O)C(C(=O)NC(C)(C)C)=C(O)[C@@H](NC(=S)c4ccccc4)[C@H]3C[C@@H]1C2 4879597 ISBWSZWZHFDWSY-KNFFWYQKSA-N 590.698 4.150 30 40 KIEB C#CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)cc(Br)cc1OC 8454185 UYGRJNLLJMKKOO-VZIOXZNFSA-N 601.906 4.235 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(CC)CC)cc1OC 20290777 QMLUZMBGWPCFND-SANMLTNESA-N 524.614 4.175 30 40 KIEB CCN(CC)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(C(C)C)cc2)cc1 27988048 CAZUOWHQBRIJRC-RUZDIDTESA-N 528.671 4.455 30 40 KIEB COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@H](CC[C@@]4(C)[C@@H]3CC[C@]4(O)C(C)=O)[C@@]2(C)CC1 70672178 LGJGZAYJXOXHFV-QPFDNLTQSA-N 625.719 4.156 30 40 KIEB biogenic C=CCc1ccccc1OCCOc1c(Br)cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1OC 100592283 JTEMRNKVGAJLBO-UHFFFAOYSA-N 529.387 4.078 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl 101303203 BKYQGFHWOFERDK-XYWJIMBVSA-N 564.129 4.073 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(O)c(OC)c2)nc1C 102535994 WHDKIRGJAJBMOP-JBCNATCCSA-N 538.578 4.286 30 40 KIEB Cc1cccc(C)c1NC(=O)C[C@H]1S/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)N(C2CCCC2)C1=O 102962490 WREIWQAWRUNPSU-PLFNIDSXSA-N 528.700 4.457 30 40 KIEB CC(=O)OC(C)(C)/C=C\C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 263603133 NDYMQXYDSVBNLL-VQPXGVSKSA-N 556.696 4.190 30 40 KIEB COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@@H](c2ccc(Br)cc2)N2NN=NC2=N1 408710636 SRQHAMKHAWLNJL-MRXNPFEDSA-N 519.153 4.120 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(C#N)cc4)cc3)c(=O)n2[C@H]1c1ccc(F)cc1 408810953 JUTACASRFDQPBI-FUFNRSNVSA-N 553.615 4.388 30 40 KIEB C#CCn1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)c2ccccc21 408828999 OIDVZZYFZAPJNK-GJFKPFFXSA-N 516.022 4.040 30 40 KIEB O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(I)c3)C(=O)[C@@H]12 408917861 CARGLDUBRAXURE-ZKKFKWFVSA-N 505.311 4.041 30 40 KIEB C=CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OCC 409097097 HKRHXTRLYJXVET-YBFXNURJSA-N 514.376 4.252 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OC)c([N+](=O)[O-])c1 409287532 WEWBSDBUYRAXLT-UHFFFAOYSA-N 510.142 4.283 30 40 KIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)Nc1ccccc1C 409360080 OTYNTKRGBMUPSI-UHFFFAOYSA-N 506.946 4.362 30 40 KIEB CC(C)Oc1c(I)cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1I 409364233 NRSZFRYBXADIDT-CQAPBYRMSA-N 602.210 4.070 30 40 KIEB COC(=O)[C@H](C)Oc1ccc([N+](=O)[O-])cc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531131613 YNVDKZDIUXYVOH-QOWQLIIWSA-N 531.363 4.187 30 40 KIEB COc1ccccc1NC(=O)/C(=C\N1C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)SC1=S)C(C)=O 5855730 UUWXOJAFWFZUAS-IEVOMIBLSA-N 528.608 4.034 30 40 KIEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)cc(Br)c1OCC(N)=O 15226266 CWZMEDCYYSOLIC-ALBOWHDUSA-N 504.406 4.254 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 100588191 ASTNAYUUNCKMEF-NFQMXDRXSA-N 536.581 4.472 30 40 KIEB CCN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)OC)c(OC)c2)S/C1=N/c1cccc(C(=O)O)c1 101548876 BDHBFHDGLRVHIX-BTFXOYGHSA-N 549.399 4.332 30 40 KIEB Cc1ccc(S(=O)(=O)OC[C@@H]2OCO[C@H](COS(=O)(=O)c3ccc(C)cc3)[C@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1 150387245 CUTZJBATQQWHOW-QWLZQROGSA-N 810.943 4.321 30 40 KIEB C#CCOc1c(I)cc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1cccs1)C(C(=O)OCC)=C(C)N=2 408769513 NFHCSPSDSARGMI-OLROSQPISA-N 669.360 4.239 30 40 KIEB C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC 409035461 JBKSOCPWPZPMEO-ZUCAMLDZSA-N 701.592 4.085 30 40 KIEB C=CCc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(N)=O 409298846 PQKCKNZHFLMEJC-UHFFFAOYSA-N 527.419 4.156 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)OCC)c([N+](=O)[O-])c1 1531292045 FVMUSEPTUCKGIT-LGJNPRDNSA-N 561.389 4.243 30 40 KIEB CC(=O)NS(=O)(=O)c1ccc(-c2ccc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)o2)cc1 1531385539 LZZXTVJOWRBNJN-OGLMXYFKSA-N 512.547 4.031 30 40 KIEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](CC(N)=O)C(=O)O)C2=O)cc1OCC 101014774 PAGUEOHIZSYLKQ-HDAKKWKLSA-N 508.662 4.354 30 40 KIEB CCCOc1ccc([C@H]2C(C(=O)c3cc(Br)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1 101162736 HIAAJMXAQSRBCH-DEOSSOPVSA-N 559.457 4.244 30 40 KIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1Cl 102876206 LJCSRXPROKMJQK-AYWGPLOBSA-N 533.021 4.138 30 40 KIEB CCCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)c1 102884514 DWIHRXBXHQAOKN-DFXXOVSGSA-N 550.652 4.171 30 40 KIEB C=CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1Br 106770197 JMCYFTZHSKCNTK-GDNBJRDFSA-N 530.238 4.435 30 40 KIEB COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OC(=O)c1ccc(C)cc1 113830501 GLYSONVQTGGCOJ-MTDXEUNCSA-N 501.591 4.054 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(OC)c1OCC(=O)OCC 408756354 USFKHMQDGGRYBV-XDHOZWIPSA-N 557.397 4.103 30 40 KIEB CCOc1cc(/C=C2/C(=O)ON=C2C)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 408935650 IIJLMGFLPMOARU-LZYBPNLTSA-N 508.268 4.493 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)c(OC(C)C)c(I)c1 408957878 ULBUWSCVHZTXMP-PJTJEKGNSA-N 778.382 4.204 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1c(C)n(Cc2ccc(C#N)cc2)c2ccccc12 408959418 ZOSLSHGUJZTQIE-LQQOSJEFSA-N 636.709 4.390 30 40 KIEB CC1=NOC(=O)/C1=C\c1cc(Br)cc(Br)c1OS(=O)(=O)c1ccccc1 409086272 YWHLGUZIZPYFKY-ZSOIEALJSA-N 501.152 4.295 30 40 KIEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Br)ccc3OCC(N)=O)cc12 409298210 WBTWYTLPDLURFF-UHFFFAOYSA-N 547.365 4.327 30 40 KIEB CC[C@@]12C=CCN3CC[C@]4(c5cc([C@]6(C(=O)OC)C[C@H]7CN(CCc8c6[nH]c6ccccc86)C[C@@]6(CC)O[C@@H]76)c(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@H]1OC(C)=O)[C@H]32 1085227506 LPGWZGMPDKDHEP-JYPUGXQDSA-N 808.973 4.007 30 40 KIEB CCOc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(N)=O 1531114753 FXTYGQNNQRRWDF-BCHBDCPOSA-N 580.277 4.364 30 40 KIEB C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C 35352515 GKBSAFGBTIZWIY-HSZRJFAPSA-N 509.632 4.339 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 102714347 JEUVQSBBSBKUHP-HOGKFDNTSA-N 505.398 4.146 30 40 KIEB CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccc(NC(C)=O)cc3)n2CC)c(C#N)c1C 408639182 WBAQTXFJSOHJQK-UHFFFAOYSA-N 512.617 4.073 30 40 KIEB COC(=O)C1=C(C)N(c2ccccc2)/C(=C/c2ccc(CNS(=O)(=O)c3ccc(Br)cc3)o2)C1=O 408876964 SCZUSMWHTGDCOB-HYARGMPZSA-N 557.422 4.398 30 40 KIEB C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)c1 408919814 CUHGEHFTARAKNQ-ZDQFFALBSA-N 520.676 4.474 30 40 KIEB CCOc1cc(/C=N\Nc2nc(C)cc(COC)c2C#N)ccc1OCC(=O)Nc1ccccc1OC 409010262 BIQBUTASFWWJKY-FDVSRXAVSA-N 503.559 4.279 30 40 KIEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Br)c1OCC(=O)Nc1ccccc1 409405160 GTVXHECLBCPKQU-WZBLMQSHSA-N 603.267 4.379 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(OCC(=O)O)c(OC)c1 1531144723 AHSVQPAYOYARHP-YSURURNPSA-N 600.207 4.070 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1 1531256674 RUKSOHREYHGYHR-CCVNUDIWSA-N 606.861 4.183 30 40 KIEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccccc1 1789521 VSVHGWNUVPTGBH-QKSFETHESA-N 527.558 4.133 30 40 KIEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 9271356 JRNGTEVTPSPFDK-CZNAVJSXSA-N 508.615 4.018 30 40 KIEB CCOc1cc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1O 97939683 BSHIRVNLOWTBNK-WNSKOXEYSA-N 528.583 4.312 30 40 KIEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 101062463 JLDSBYJITUHXTN-ZHHPLPSFSA-N 513.432 4.326 30 40 KIEB CC1(C)[C@H]2CC[C@]1(C)/C(=C/OC[C@H](O)CN1CCN(C[C@H](O)CO/N=C3\C[C@@H]4CC[C@]3(C)C4(C)C)CC1)C2 101102853 XBROEAXIFYTJMX-CWTPKACTSA-N 531.782 4.291 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(I)c3OCC#N)c(=O)n2[C@@H]1c1ccc(OCC)cc1 408825542 KGECOCICLLHQEV-QCHPHUCNSA-N 663.921 4.357 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cn(CC#N)c4ccccc34)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 408927868 SQFXPUPAEVGZBC-OGEXXFCLSA-N 588.645 4.143 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc(C)cc2)cc1 408953660 OVVLPYMLIZIHJF-LMLLFRCQSA-N 588.661 4.095 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(N)=O)cc1Br 409327458 UFUPDLXQIGOEEH-GFCCVEGCSA-N 566.250 4.190 30 40 KIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCC(=O)Nc1ccc(F)cc1 409359781 NNVKCNGWOIBKAY-UHFFFAOYSA-N 555.360 4.302 30 40 KIEB COC(=O)C[C@@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1cc(OC)c(OC)c(OC)c1 524730683 SNWNLWGZRUZGBY-IWZUZTOOSA-N 591.009 4.465 30 40 KIEB biogenic CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)C(=O)OCC)c([N+](=O)[O-])c1 1531309741 DJYNHXYUTXNTJV-XHCMJAMOSA-N 531.363 4.232 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C(=O)OC)cc1 649049 KVCVKVQDBDGQRG-RXFWQSSRSA-N 505.567 4.415 30 40 KIEB COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(OCc2ccccc2)cc1 8383874 KTZKBOBWKPMCBG-SANMLTNESA-N 501.535 4.262 30 40 KIEB C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCc1c[nH]c2ccccc12 70700125 PGVGEKBYSWMLLF-UVDKOQCASA-N 602.728 4.161 30 40 KIEB biogenic CCOc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)ccc1OCc1ccccc1F 100226960 VVKPCFYMHWQKGR-NDZAJKAJSA-N 535.624 4.261 30 40 KIEB COc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc1OCc1ccc(Cl)cc1 100312821 HTNSQWXATPPCLM-RDRPBHBLSA-N 538.052 4.386 30 40 KIEB C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OC)cc2)cc1Br 408571920 PWVHJJQZCYIHEQ-HXUWFJFHSA-N 503.378 4.469 30 40 KIEB Cc1ccc(S(=O)(=O)OCCN(CCOS(=O)(=O)c2ccc(C)cc2)c2ccc(F)cc2)cc1 1674680 PPAJAWHZRQDDKD-UHFFFAOYSA-N 507.605 4.060 30 40 KIEB Cc1cc(C)n(-c2nc(N/N=C/c3cc(Br)cc([N+](=O)[O-])c3O)nc(Nc3ccccc3)n2)n1 8456363 CZCVGKBZRBSLAL-FOKLQQMPSA-N 524.339 4.240 30 40 KIEB CCOc1cc(Br)c(N2/C(=N\C(=O)Cc3ccc(OC)c(OC)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OCC 101311324 AXNIOSFJDVUMRJ-ZZNXBDIWSA-N 613.552 4.108 30 40 KIEB CC(C)CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1 102076706 VFWOTUFMBOBTMV-WZEFDDPJSA-N 534.653 4.189 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Br)c2)cc1OC 102934659 AIAFONZEDDCNNS-MOBKVPTQSA-N 509.356 4.483 30 40 KIEB Cc1cc(/C=c2\s/c(=C(/C#N)C(=O)N3CCCC3)n(-c3ccccc3)c2=O)c(C)n1-c1ccc(Cl)cc1 102963832 PABGIQZWZLUTJH-QENNLLAESA-N 529.065 4.085 30 40 KIEB CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 408889226 BNMHCGBROBECSU-MFKUBSTISA-N 523.032 4.436 30 40 KIEB C=CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1OCC 408985693 XSMXZYJHOPDHRN-PDGQHHTCSA-N 546.361 4.484 30 40 KIEB CCOC(=O)[C@@H](C)Oc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(CC)C2=O)cc1 409153002 GYFZEOUGBIIYTL-FMSOYPLGSA-N 537.638 4.113 30 40 KIEB C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1)S(C)(=O)=O 409411926 NQUOSTBUKSPRSA-UHFFFAOYSA-N 513.641 4.309 30 40 KIEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)N[C@@H]2CCCc3ccccc32)c1 3355072 INRBTKFVCLOSDK-AREMUKBSSA-N 504.608 4.419 30 40 KIEB N#C[C@@H](C(=O)NC1CC1)c1nc2ccccc2nc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 20064717 CREUASNCJPLFBR-RUZDIDTESA-N 502.622 4.427 30 40 KIEB COc1cc(/C=N/N=C2/S[C@H](CC(=O)c3ccc(F)cc3)C(=O)N2c2ccc(O)cc2)ccc1OCC(=O)O 100972360 DKHGRLZQZRJSSB-TWRYLXJASA-N 551.552 4.115 30 40 KIEB CCOc1ccc([C@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OC 102719117 GGVFGRISQZJXEU-MRJHHRETSA-N 538.578 4.280 30 40 KIEB C=CCOc1ccc(C(=O)[C@H]2[C@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@]23C(=O)Nc2ccccc23)cc1 102773690 DWDPYYVDAOVSMO-QKENHZOPSA-N 505.574 4.266 30 40 KIEB C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(C(=O)O)cc3)c(Br)c2)C(=O)NC1=S 408902519 IWWHDEFIKXVIKK-OVCLIPMQSA-N 580.254 4.302 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC#N)c4ccccc34)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12 408927819 RNZVIZVLBMMQMM-LRUGRNCASA-N 562.651 4.438 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccccc2Cl)cc1 408954294 PJBWQKAZPDOHQR-OCXLSZSESA-N 609.079 4.440 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OC(C)=O)c(OC)c1 409283521 QVBFPORCMMAFKC-UHFFFAOYSA-N 570.181 4.142 30 40 KIEB COC(=O)COc1c(OC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c1Br 409297584 UDDMTCAXWMALKI-UHFFFAOYSA-N 618.076 4.435 30 40 KIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1 409366382 QWGIBVVWZHZRIA-UHFFFAOYSA-N 506.946 4.362 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)NC(=O)C[C@@H]3c1ccc(Cl)c([N+](=O)[O-])c1)C2=O 888090071 ZQKGHHFOLRHEOQ-VANAEQNXSA-N 547.347 4.399 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1O[C@H](C)C(=O)OCC 1531342722 KCBXMZGBKHBCHJ-AZRQGOPLSA-N 531.363 4.232 30 40 KIEB COc1ccccc1N/N=C1/C(=O)N(c2ccc(I)cc2)C(=S)N(c2ccccc2OC)C1=O 1619360 NDJINWKRWUMNDS-MEFGMAGPSA-N 586.411 4.441 30 40 KIEB N#Cc1cccc(NC(=S)N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4ccc(Oc5ccccc5)cc4)CO[C@H]23)c1 4147395 NHXBIJOQZPRLEB-ZYQDXHPFSA-N 516.579 4.420 30 40 KIEB biogenic,in-vitro C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4cccnc4)nn3c2=O)cc1C 13810094 SAKLTEYKSQDDHD-XYGWBWBKSA-N 518.602 4.487 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(O)c(OC)c1 100732353 GRONDKXZLNZDSA-LZYPDUGYSA-N 535.593 4.123 30 40 KIEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)s1 100973306 ARXYQKJIGIPWLM-SRHUDTFWSA-N 504.442 4.258 30 40 KIEB O=[N+]([O-])c1cccc([N+](=O)[O-])c1/C=N\Nc1nnc(N/N=C\c2c([N+](=O)[O-])cccc2[N+](=O)[O-])c2ccccc12 104079735 QJQKWKADYMXPOK-CBSQCECLSA-N 546.416 4.155 30 40 KIEB COC(=O)[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 118921949 NKRULBMECTXIEI-HJHRKHEVSA-N 583.682 4.197 30 40 KIEB C/C(=C/C(=O)C[C@H](C)C(=O)O)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O 261150946 OVUOUFPIPZJGME-XCFSCWQISA-N 514.659 4.052 30 40 KIEB Cc1ccc(/C=N/Nc2nc(=Nc3cc(Cl)c(C)cc3Br)nc(N3CCOCC3)[nH]2)cc1 408720119 XQFWXTKJFDMMGT-DHRITJCHSA-N 516.831 4.352 30 40 KIEB C=CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 408806654 GCPYVWFPMUQMSZ-LJJBLSSYSA-N 634.467 4.115 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1c(OC(C)C)ccc2ccccc12 408941221 CNDFDZWGMKHTPL-WHAQVWSMSA-N 576.650 4.148 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)cc(OC)c1OCc1ccccc1 408958479 VYBGEYKFPUXTNK-SPTQHHDASA-N 730.556 4.399 30 40 KIEB CCOc1cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccc([N+](=O)[O-])cc1 408958857 XDHSJUBSLJAOHT-YTUNMURWSA-N 663.684 4.093 30 40 KIEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1 409355770 DOVQOBXNKFXCFY-UHFFFAOYSA-N 537.370 4.081 30 40 KIEB O=C(COc1ccc(/C=C2\SC(=Nc3ccccc3)N(CCCN3CCOCC3)C2=O)cc1Br)N1CCOCC1 409382517 OCYRIUHQOVGAMX-ITPOKZBGSA-N 629.577 4.013 30 40 KIEB Cc1c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cnn1-c1ccccc1 8827511 FFRVXHWHJQNRGY-RUZDIDTESA-N 521.017 4.135 30 40 KIEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC 20308003 IGGYUGISHXYBCT-JOCHJYFZSA-N 517.420 4.386 30 40 KIEB CC1(C)C[C@H]([C@H](CC(=O)O)NC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)CCO1 70692269 SAGTYQQFMCLHSQ-INQBPDOTSA-N 629.791 4.307 30 40 KIEB biogenic COc1cc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2CCN2CCOCC2)ccc1O 97966937 LACZUYWGIAXDMG-GDLZYMKVSA-N 558.631 4.199 30 40 KIEB C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(Br)cc1)C(C(=O)OCC)=C(C)N=2 100308091 UOMIVCQZZRPURP-CVGPFBNFSA-N 616.331 4.335 30 40 KIEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1 101313921 PWWWJKYAKJGQJN-MOBKVPTQSA-N 548.573 4.200 30 40 KIEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OCC)cc2)cc1 102521790 OAWCUPPPXDDNSG-CZNAVJSXSA-N 508.615 4.018 30 40 KIEB CCOC(=O)c1ccc(NC2=C/C(=N/S(=O)(=O)c3cccc([N+](=O)[O-])c3)c3ccccc3C2=O)cc1 102629412 DUDIEHUJRTVLIF-QYQHSDTDSA-N 505.508 4.142 30 40 KIEB C=CCn1c(C)c(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)c([N+](=O)[O-])c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 105410899 DRNLPMFJGHRTPE-QPJBPQEWSA-N 556.644 4.464 30 40 KIEB C#CCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C1=O 408916744 GUORMYRSZSFDHZ-XDHOZWIPSA-N 562.385 4.295 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2ccc(Cl)cc2)o1 408959413 ZOPBOIJGXMBXND-BFLMKNSRSA-N 569.014 4.121 30 40 KIEB COC(=O)C[C@@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc2c(c1)OCO2 524730573 NNTOLVXUCOHGKE-DARGTVEUSA-N 544.940 4.168 30 40 KIEB biogenic C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(C(=O)OC)cc2)nc1C 3643608 QSVQJAPSOZZTSH-FQEVSTJZSA-N 516.531 4.437 30 40 KIEB COc1ccc(C(=O)/C=C/C(=O)N(Cc2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)c(O)c1 12491040 OJDYIYSOEPCYRB-DVQXHMRTSA-N 517.582 4.347 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC 16736600 NVCMQAOPQVCYRK-LCIVRZSQSA-N 520.626 4.184 30 40 KIEB COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)O/N=C(\C)c2ccncc2)n1 33356899 FSYPDLCJBOCORX-FJEPWZHXSA-N 522.505 4.087 30 40 KIEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 85907161 FRXNTGWAGPVGFD-SNCQBRMDSA-N 615.837 4.149 30 40 KIEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCCCC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 97946146 JXLVRLFJFBYTDK-HPFVHPJRSA-N 548.661 4.161 30 40 KIEB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 101301190 BFLOKJRZUWQEFT-QHFRQTJGSA-N 550.102 4.077 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 103903825 XNLDWJANJVUEIF-KAEGSSFASA-N 595.677 4.266 30 40 KIEB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2cc(Cl)ccc2OC)cc1OC 108325441 FROWDKHZJDWAAS-UHFFFAOYSA-N 530.002 4.266 30 40 KIEB C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 223464180 GZBMGDSMOZYRLP-LJAQVGFWSA-N 549.668 4.271 30 40 KIEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCC)c2)nnc1[C@@H](C)NC(=O)c1ccccc1F 408594791 BYXSYRYHVYZDRA-MRXNPFEDSA-N 511.579 4.002 30 40 KIEB C=CCOc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 408608721 OSVUKTRJNOTWDI-UHFFFAOYSA-N 500.548 4.242 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1 409317084 NWWAXWDHCCDRCV-OAHLLOKOSA-N 651.312 4.463 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(I)cc1C 409355984 DMHHJMFCCCEDCK-UHFFFAOYSA-N 577.448 4.047 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCc1ccccc1C#N 409404759 LYXTXENFSGIAIZ-BSWISCRUSA-N 567.383 4.282 30 40 KIEB Clc1ccc(Cn2cc(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)c3ccccc32)c(Cl)c1 5596981 QZNDQJIJHKLXLQ-OKCVXOCRSA-N 567.481 4.301 30 40 KIEB Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)/C=C/c4ccc(Cl)cc4)n(CCCOC(C)C)c3nc12 9345443 WRIJDNGITXZMLA-CTYRRWMPSA-N 516.001 4.439 30 40 KIEB COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 118918746 NKRULBMECTXIEI-VHLSULNESA-N 583.682 4.197 30 40 KIEB CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C 239121291 JQXXHWHPUNPDRT-ZUEULMJNSA-N 822.953 4.335 30 40 KIEB O=C(O)COc1c(I)cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1I 409071947 SXLVLUGJTCASQN-RREIPUBJSA-N 591.065 4.219 30 40 KIEB C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)cc1Br 409189976 OUSASDRUGYMYTB-CPNJWEJPSA-N 541.398 4.311 30 40 KIEB Cc1cc2cc3c(cc2nc1SCC(=O)N=C1C=CC(=[S@](=O)(O)NCc2ccccc2)C=C1)OCCO3 409415971 PDQMEDXBKUOQGR-UHFFFAOYSA-N 535.647 4.135 30 40 KIEB COc1ccc(CCN2C(=O)/C(=C/c3c(C)c(C#N)c(=O)n(C)c3N3CCCCC3)SC2=S)cc1 2256685 IRXJRUICQDWAHQ-JCMHNJIXSA-N 508.669 4.008 30 40 KIEB COc1ccc2c(c1)[n+]([O-])c(C(=O)C/C(=N/OCCCc1ccccc1)C(=O)NC13CC4CC(CC(C4)C1)C3)c(C)[n+]2[O-] 5722129 URFXYOWSZSPHDX-LSWMGQQCSA-N 586.689 4.087 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccc(OC)cc1 8415581 INWBUTYLGLBQNJ-QGDZQMKYSA-N 519.594 4.418 30 40 KIEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCCOc3ccccc3C)cc2)o1 9177061 IHHVOZJGXVXLPG-CJJGVWJISA-N 504.583 4.338 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1I 408848708 SMBCKPWPTJGGFJ-CXUHLZMHSA-N 579.188 4.349 30 40 KIEB N#CCN1CCC[C@@H]1c1cccc(Nc2nc(C(=O)NCC3(c4ccccc4)CCOCC3)cs2)n1 585292915 BARSCATYBXGNHC-HSZRJFAPSA-N 502.644 4.420 30 40 KIEB COC(=O)C1=C2SC(c3ccccc3)=N[C@@H]2[C@H](C[C@H]2CC(=O)c3c(OC)ccc(Cl)c3C2)[C@H](C(=O)OC)C1=O 5028774 SMWBYORQCCQPLB-CCYAMHJUSA-N 568.047 4.461 30 40 KIEB COc1cc(Br)cc(/C=N/Nc2nc(Nc3ccc(C)c(Cl)c3)nc(N3CCOCC3)n2)c1O 8387326 PLTMRKUKDBQNAO-BRJLIKDPSA-N 548.829 4.336 30 40 KIEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccc(Br)c3)ccc2O1 102534668 BUPVPGAMGRWYIB-KZVIGXRYSA-N 522.399 4.481 30 40 KIEB CCOc1cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1cccc([N+](=O)[O-])c1 408939536 BIKMCXDLWOWSRS-JRJHLGQKSA-N 663.684 4.093 30 40 KIEB COC(=O)COc1c(I)cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1I 409070147 KTUWOQWRPGAWBH-TXNBCWFRSA-N 605.092 4.307 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc([N+](=O)[O-])c1OCC(=O)OC 1531347202 SLMXQDUOZAYXII-YSURURNPSA-N 582.205 4.216 30 40 KIEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(=O)c(Cc4ccc(OC)cc4)nn3c2=O)cc1 1877858 UEHWLEDSESMSES-USHMODERSA-N 575.650 4.076 30 40 KIEB Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 16268265 BYIAYSWWMNIPSS-VXLYETTFSA-N 514.563 4.301 30 40 KIEB O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl 32639315 LBGDWQRUHFVNFY-QVYPKILJSA-N 513.866 4.337 30 40 KIEB COC(=O)C1=C(N)N(c2ccc(F)cc2F)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccnc1 100152216 XLDINHGEGSGGSJ-BUUDZMLXSA-N 575.568 4.115 30 40 KIEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)ccc1OCC(C)C 102175359 CJDUFQYGMOBSQD-CZNAVJSXSA-N 537.613 4.082 30 40 KIEB COc1cc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCCN(C)C)cc(OC)c1OC 102529882 BFHCRFJPLVAMIZ-CZNAVJSXSA-N 540.657 4.429 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(OCC)ccc3OCC)C2=O)cc(OCC)c1OCC#N 408851333 XWCSHCUBNUBZIO-RCCKNPSSSA-N 519.554 4.180 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Cl)cc(Cl)c4O)c(=O)n32)cc1 408852552 TZJQPPBKGOLBRU-ZRELAVNMSA-N 545.444 4.376 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1O[C@H](C)C(=O)OC 409284025 KJCTZUUGPZNWIO-LLVKDONJSA-N 537.754 4.106 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)OC)c([N+](=O)[O-])c1 409321883 HTVBFVBQFPMTSH-AWEZNQCLSA-N 531.363 4.232 30 40 KIEB COc1cc(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCC(=O)Nc1ccc(Cl)cc1 409345386 IDYGQZJSHGXWFA-UHFFFAOYSA-N 513.337 4.317 30 40 KIEB O=C(CCN(/N=C/c1ccc(Br)cc1)C1=NS(=O)(=O)c2ccccc21)NC1CCCCC1 3642117 OSUJAQUHBZZVDO-PCLIKHOPSA-N 517.449 4.073 30 40 KIEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(CC)CC)cc1 101294367 IKAMDCBJYNIGNW-CZNAVJSXSA-N 506.599 4.176 30 40 KIEB COc1cc(/C=N\N2C(=O)CSC2=S)cc(I)c1OCc1ccccc1F 101565535 LGKVFCNMTCQCOE-WNFQYIGGSA-N 516.357 4.212 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@H]2c2ccccc2OC)nc1C 102697582 WZKVISVWKKWBJU-YDJIHCHBSA-N 508.552 4.190 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)c(C)c(Br)c1 408949716 LTBOLQUDOSYHNT-RODIQWIISA-N 640.329 4.041 30 40 KIEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1Br 409039893 XIEYZEZVYIJPOW-MFCBUNOESA-N 625.541 4.369 30 40 KIEB C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC 409106227 MRNBOBDOBTZFTO-QTTRZTASSA-N 656.599 4.457 30 40 KIEB C#CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1OC 409235378 ZZIDXROJROPJDL-RGVLZGJSSA-N 531.384 4.153 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)OCC)c(OC)c1 409278782 FYTXHNGUEOMINV-OAHLLOKOSA-N 516.392 4.333 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1OCC(=O)OCC 1531304679 PCKOHCLIVFZHKX-DHRITJCHSA-N 531.363 4.234 30 40 KIEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(Cl)c2)[C@@H]1c1cccc([N+](=O)[O-])c1 9067349 DHMKFNRERDBSLS-MOBKVPTQSA-N 501.967 4.410 30 40 KIEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2Cl)cc1C 20102814 NMOQJPFOVXEQIP-JOCHJYFZSA-N 505.398 4.221 30 40 KIEB COc1ccc(CNC(=O)[C@@H](C)[C@H]2CC[C@@]3(C)CC[C@H](NC(=O)c4ccc(C#N)cc4)[C@@H](C)[C@@H]3[C@H]2O)cc1 67898902 HKIOXWZXRPBGDJ-WGNHHVHESA-N 517.670 4.441 30 40 KIEB biogenic,in-vitro C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(CC)CC)cc1OCC 97953957 GFGJXSQZYZLWMO-HHHXNRCGSA-N 536.625 4.341 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 109034054 MGXFYNUVAQXMDK-QHCPKHFHSA-N 509.632 4.339 30 40 KIEB C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OC)cc2)cc1Br 408571918 PWVHJJQZCYIHEQ-FQEVSTJZSA-N 503.378 4.469 30 40 KIEB CCOc1cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccccc1C#N 408957499 TVYLBBDWSFCPRX-PAFRJTPQSA-N 643.697 4.056 30 40 KIEB CCOc1cc(/C=N/Nc2cc(N(C)C)nc(N(C)C)n2)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 408971608 KBOAKCXWFMOKPG-CVKSISIWSA-N 533.054 4.183 30 40 KIEB CCOc1cc(/C=N/Nc2nc(=NCc3ccco3)nc(Nc3ccc(OC)cc3)[nH]2)cc(Cl)c1O 408975011 IMKMLXAMCWCKGH-UVHMKAGCSA-N 509.954 4.455 30 40 KIEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])cc(Br)c1O 409145375 OWNDGMQDZJCDNR-ILBZHZABSA-N 518.323 4.289 30 40 KIEB C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1OCC 409244688 HGTHQWOLYXEMHY-DEDYPNTBSA-N 500.960 4.434 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1cc(Cl)c3c(c1)OCO3)C2=O 524731219 ONAPNIAVKGNUOI-YYQJGWKRSA-N 546.359 4.220 30 40 KIEB biogenic O=C1C(=NNc2nc3ccc([N+](=O)[O-])cc3s2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1 1588836 UOUMMVCGSXDIQE-UHFFFAOYSA-N 502.537 4.337 30 40 KIEB C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc2ccccc2c1 34759282 XVFSIGYOCISHQP-UHFFFAOYSA-N 501.612 4.329 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@@H]2c2cccc(OC)c2OC)nc1C 97951628 PPFLTELXNOVXHQ-FQEVSTJZSA-N 538.578 4.355 30 40 KIEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 97955083 RWKIBHYLCHQTSW-ASSNKEHSSA-N 548.573 4.131 30 40 KIEB N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)/c1=N/C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 97984729 PGZQZFJJIANMNK-CDSHQWRTSA-N 559.586 4.209 30 40 KIEB N#Cc1nc2c(S(=O)(=O)c3ccc(Cl)cc3)c(N)n(Cc3ccc(C(F)(F)F)cc3)c2nc1C#N 98050671 FZMPUSXBMYIGJT-UHFFFAOYSA-N 516.892 4.310 30 40 KIEB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1Br 102763443 VCVCBLFBVKPWFA-XPWALMASSA-N 504.340 4.380 30 40 KIEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 118918517 BRMYGJSSEIVGQU-UHKJRLBISA-N 532.681 4.498 30 40 KIEB C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@@]3(C)C[C@@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 150404234 PNUPIZDYSQTFCJ-WVNGSHCZSA-N 659.817 4.370 30 40 KIEB CCOC(=O)c1c(N=C[C@@H]2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)sc2c1CCCC2 408536464 RMXNNPPBKZVXER-OAHLLOKOSA-N 507.490 4.424 30 40 KIEB CCOC(=O)c1c(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)sc(C)c1C 408743262 VNVHXMWQPKKVIW-DKNGMTOASA-N 508.419 4.071 30 40 KIEB O=C(O)COc1cc(Br)ccc1/C=C1/SC(=Nc2ccc(Cl)cc2[N+](=O)[O-])NC1=O 408750070 XBUHCJBMYPGNPF-PJQLUOCWSA-N 512.725 4.366 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(I)c(O)c(I)c1 408794822 JHZRGBZYXXGBJG-INIZCTEOSA-N 599.162 4.343 30 40 KIEB Cc1ccc(SCCOc2ccccc2/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 408969786 UNNXYKPLJLUICQ-XHLNEMQHSA-N 534.686 4.075 30 40 KIEB COc1cc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)ccc1OCC(=O)Nc1ccc(C)cc1 409014862 QBWDFROERHITOA-OGLMXYFKSA-N 503.580 4.487 30 40 KIEB C=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(=O)O 409280179 JUHSBWHRDGFAPR-UHFFFAOYSA-N 514.376 4.194 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)N2CCOCC2)c(Br)c1Br 409289818 IITZFPFJHVBPDW-UHFFFAOYSA-N 687.183 4.375 30 40 KIEB O=C(COc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-])N1CCOCC1 409314642 GNHPPRUIQKGFGO-UHFFFAOYSA-N 598.454 4.235 30 40 KIEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCc1ccccc1C#N 409358283 LDQIKWZDXITJDU-UHFFFAOYSA-N 505.328 4.206 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1ccc3ncccc3c1)C2=O 524731736 IXOVNIIWIQCSKN-HNWGMOHISA-N 518.953 4.386 30 40 KIEB biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(Br)c(OCC)c(OC)c1 102557151 OPFDPTMHNSIUPF-ZQBYOIRZSA-N 536.419 4.033 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)NC(=O)NCCCC)cc2)nnc1C1CCCCC1 102922394 QQHIHDJEONJAMW-UHFFFAOYSA-N 534.708 4.031 30 40 KIEB Cc1cccc(C)c1N1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 245228850 HGABQRYPHXDGDI-HGMIMZMFSA-N 543.711 4.041 30 40 KIEB COc1cc(/C=C2\C(=O)ON=C2C)cc(I)c1OS(=O)(=O)c1ccc(Cl)cc1 409083670 LJGLPTKQBIDYGV-AUWJEWJLSA-N 533.727 4.037 30 40 KIEB CS(=O)(=O)O[C@H]1CO[C@H](c2ccccc2)O[C@@H]1[C@H]1O[C@@H](c2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]12 4804735 QZRQJAIZGFNLMK-QLMDCSLCSA-N 554.617 4.042 30 40 KIEB C=CCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 13680660 KXOJEZVBZIKHFZ-UHFFFAOYSA-N 510.443 4.090 30 40 KIEB N#C[C@H](C(=O)NC1CC1)c1nc2ccccc2nc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 20064715 CREUASNCJPLFBR-VWLOTQADSA-N 502.622 4.427 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc2c(c1)OCO2 100732714 GBIYOAREWLVPIF-LZYPDUGYSA-N 533.577 4.138 30 40 KIEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)c(C(F)(F)F)c2)cc1OC 101316917 XMVGJLXAPITCIB-FIOPNPCLSA-N 548.992 4.220 30 40 KIEB CC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 101502666 SCNQMWRIIREYFW-VFJWVMJUSA-N 502.439 4.088 30 40 KIEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)c(S(=O)(=O)N2CCCCC2)c1 150385106 NMTGJBPFADEOMW-ZCTHSVRISA-N 651.702 4.175 30 40 KIEB C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OCC)c1OCc1cccc(C(=O)O)c1 409408252 XCPQTVMEYFRRJW-OTLGMJNYSA-N 500.551 4.232 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(N)=O)c(Br)c1 1531317371 GYNMTQLLCKLEPE-LPUHGPTISA-N 536.224 4.181 30 40 KIEB COC[C@@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C(F)(F)F)c2)CC1 9380765 UWRNXODSMDSXTO-XLIONFOSSA-N 513.520 4.160 30 40 KIEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 53336872 RWKIBHYLCHQTSW-ZSEKCTLFSA-N 548.573 4.131 30 40 KIEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1I 150662912 RWPYOMVELDLZTD-XYOKQWHBSA-N 634.208 4.431 30 40 KIEB CCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)n2c(s/c(=C\c3cn(CC#N)c4ccccc34)c2=O)=N1 408922120 NORQBCQIHQXVCH-CMISJSSVSA-N 540.645 4.065 30 40 KIEB C/N=C1/S/C(=C/c2cc(I)c(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)C(=O)N1C 408929530 KPVIVCOJFJOAKG-OPZVMXLVSA-N 539.351 4.319 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCC)c(Br)c1 408955029 PZZWHMBOKPORIG-IQLUKOFUSA-N 625.904 4.022 30 40 KIEB CC12c3ccccc3C(C=O)(c3ccccc31)[C@H]1C(=O)N(c3ccc(I)cc3)C(=O)[C@@H]12 408994964 JZVCUULPYDWPSU-URFUVCHWSA-N 519.338 4.215 30 40 KIEB COc1ccccc1NC(=O)COc1ccc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)cc1OC 409009845 ISIDIKOBMVSOGJ-QRQIAZFYSA-N 519.579 4.187 30 40 KIEB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cccc(OC)c3OCc3ccccc3C#N)c2=O)=N1 409040232 SPOUUQFJHFGJMA-RGFRMHDHSA-N 565.651 4.258 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409048314 WDMZNBRXYXHORE-WEMVTSRASA-N 697.766 4.208 30 40 KIEB COC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409307108 RDNCBIALZAUHBX-CYBMUJFWSA-N 547.362 4.022 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)c(OC)c1 8415982 NTFDJMXMKXUOAJ-KWTBFXGESA-N 549.620 4.426 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 33711006 GKQSAWFTPAZLDS-CQSZACIVSA-N 503.987 4.487 30 40 KIEB COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C(/CCC(=O)O)c1cccs1 59408695 SNJJHMHWYQKPOH-JWGURIENSA-N 504.546 4.147 30 40 KIEB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F 101308615 DNXZAJGVJWRRRA-BMYAMNOPSA-N 583.654 4.443 30 40 KIEB CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Br)c2)cc1 102170053 DIHNEVBPWQHRMV-HOGKFDNTSA-N 501.421 4.467 30 40 KIEB C=CCSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)s1 224301140 QPGYMCFURWJFOR-QGZVFWFLSA-N 509.034 4.065 30 40 KIEB C=CCOc1c(I)cc(/C=C2/C(=O)N(C(=O)c3ccccc3)N=C2C)cc1OC 408941918 QDAYDIGOCFKMAK-GZTJUZNOSA-N 502.308 4.307 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)[C@H]1c1cc(OC)c(O)c(OC)c1 524729566 YPLYXDDZBVOOJS-AUTFAGDOSA-N 600.020 4.091 30 40 KIEB biogenic COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cccc4c3ccn4CC(=O)O)C[C@H]1C)C2=O 604404387 MSWJOWPSNUIRDR-SRGMZFCMSA-N 510.930 4.315 30 40 KIEB biogenic CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(OCC(=O)O)c(OC)c1 1531351342 QGASTKSBLJZLMU-OPEKNORGSA-N 614.234 4.460 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2[C@H]2C=CC(C(C)(C)C)=CC2)cc1OC 8817482 OIWNGZNKFAXCKU-MMNWYSTPSA-N 524.658 4.024 30 40 KIEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc2c(cc1Br)OCO2 97939702 BBVHITNCPLTGQS-ZPDQPEGFSA-N 566.470 4.087 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1OC 100217381 ZEEPGFJPHPIFTO-DBXPASCUSA-N 548.661 4.159 30 40 KIEB CNN=Cc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)[C@@](C)(OC=C[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H](C)C=CC=C(C)C(=O)N2)O4 263602840 MVPSNUWRKWHCMB-GITPODECSA-N 753.846 4.307 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(C)n(-c5cccc(C(=O)O)c5)c4C)c(=O)n32)cc1 408852076 HVKPRYIRLDSKBZ-HDFSHUSISA-N 597.693 4.469 30 40 KIEB C#CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1c(OC)ccc3ccccc13)C(C(=O)N(CC)CC)=C(C)N=2 409108489 UQFHOGXNZBIRAH-WYQLEPPDSA-N 565.695 4.277 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(OC(C)=O)c(OC)c1 649166 BOTSUFUXGCYPAL-PPHZAIPVSA-N 521.566 4.172 30 40 KIEB C=CCn1c(SCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)nc2scc(-c3ccco3)c2c1=O 2679257 QVIQXBXZPRNVQG-UHFFFAOYSA-N 539.591 4.208 30 40 KIEB N#C[C@H](C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CCN(C/C=C/c2ccccc2)CC1 9309939 FBVIGIQIHGKDGD-SPNSGGJLSA-N 516.649 4.431 30 40 KIEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2cc(OC)c(OC)cc2OC)cc1OC 18197686 LBCPMTUWLTYNQZ-PSLXWICFSA-N 507.543 4.117 30 40 KIEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Oc3ccccc3)cc2)cc1 32504260 UKCFCQULLHRHGF-XUDGMRMMSA-N 508.621 4.332 30 40 KIEB COc1ccc([N+](=O)[O-])cc1N[P@@](=O)(c1c(C)nn(CCC#N)c1NC(=O)c1ccc(Cl)cc1)N1CCOCC1 97983807 ZAJUGYLZIJXVMW-FAIXQHPJSA-N 587.961 4.190 30 40 KIEB CC1=NN(c2ccccc2)C(=O)[C@@H]1/C(=N/O)c1ccc(/C(=N\O)[C@H]2C(=O)N(c3ccccc3)N=C2C)cc1 100933129 ALVGOIQKBSNJRD-ZRDOBQMZSA-N 508.538 4.121 30 40 KIEB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F 101308625 DNXZAJGVJWRRRA-QRSAMWPLSA-N 583.654 4.443 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC 408770321 WERWJAIVSSEACU-HDFSHUSISA-N 567.667 4.456 30 40 KIEB C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1[N+](=O)[O-] 408935436 DUTWDBMHKHYDCL-JDQXFBDKSA-N 644.500 4.051 30 40 KIEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)OC(C)C 409308818 ZAWVBUGFSDUQPA-UHFFFAOYSA-N 502.365 4.079 30 40 KIEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCC)c2)nnc1[C@@H](C)NC(=O)c1ccccc1C 409353600 NZWAWHMPOKWOGP-GOSISDBHSA-N 507.616 4.171 30 40 KIEB O=C(COc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-])Nc1ccc(Cl)cc1 409362813 SESAJRORRMAABL-UHFFFAOYSA-N 572.759 4.326 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1O[C@@H](C)C(=O)O 1531256716 XQIXSXRTNGTQIV-ZGUVFNMESA-N 517.336 4.144 30 40 KIEB COC(=O)C1=C2SC(c3ccccc3)=N[C@@H]2[C@H](C[C@@H]2CC(=O)c3c(OC)ccc(Cl)c3C2)[C@H](C(=O)OC)C1=O 5028775 SMWBYORQCCQPLB-UIKPQCNDSA-N 568.047 4.461 30 40 KIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)cc1 20230443 BUVHYVZXLKIGAZ-MHZLTWQESA-N 520.626 4.339 30 40 KIEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)cc1OCC 102889587 JUDOXRBGRSNAFH-NPJIAGGLSA-N 511.571 4.104 30 40 KIEB CCOc1cc(C(=O)/N=c2/c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CC(C)C)cc(OCC)c1OCC 102920235 HGNDZAQNMKTZDA-KGGMANCPSA-N 543.624 4.423 30 40 KIEB O=C(C[C@H]1S/C(=N/c2ccc(SC(F)F)cc2)N(CCN2CCOCC2)C1=O)Nc1ccccc1 102961466 BSEZYKIAFKWFQK-ZNMPCZAUSA-N 520.627 4.294 30 40 KIEB COCCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N\c1ccccc1C(C)C 102962045 STQWTTUWPUEBAR-TYGLDRHGSA-N 500.577 4.334 30 40 KIEB CC[C@]12CN3CCc4c([nH]c5ccccc45)[C@](C(=O)OC)(c4cc5c(cc4OC)N(C)[C@H]4[C@@]56CCN5CC=C[C@](CC)([C@H]56)[C@@H](OC(C)=O)[C@@]4(O)C(=O)OC)C[C@@H](C3)[C@@H]1O2 253701710 LPGWZGMPDKDHEP-JKCKKCFKSA-N 808.973 4.007 30 40 KIEB CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)c(Br)cc1OCC(=O)OC 408797517 SHAXDVLRPWEEEB-JOCHJYFZSA-N 542.382 4.141 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1Br 408935119 MPBKTYWEXLRRNK-RVEICJNFSA-N 599.503 4.143 30 40 KIEB C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC 409036252 BFDUTDZCQJDMSH-NAIWQIQESA-N 715.619 4.475 30 40 KIEB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(OCc4ccccc4C#N)cc3)c2=O)=N1 409037556 CZAZECVABWCGKG-YNMQQHPQSA-N 535.625 4.249 30 40 KIEB C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(=O)OC 409276866 XIOPZGLKAPQLEJ-UHFFFAOYSA-N 514.376 4.029 30 40 KIEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(I)c1OC(C)=O 409289068 DOKATHWDRFXOJD-UHFFFAOYSA-N 570.181 4.278 30 40 KIEB COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)O 409292724 UWNBTOSMGOATPW-UHFFFAOYSA-N 542.426 4.345 30 40 KIEB COC(=O)[C@H](C)Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409405197 NFIWSDUWIGDNPN-HNNXBMFYSA-N 506.902 4.448 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 524730230 AJCOWDKRKHEWPH-FOUQJDIMSA-N 614.047 4.394 30 40 KIEB biogenic COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1O[C@H](C)C(=O)O 1531197347 ZRGZMVLROBBEJT-UWLYNBDASA-N 502.365 4.199 30 40 KIEB N#Cc1cccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4cccc(C#N)c4)C5=O)cc3C2=O)c1 1622917 ZBDYMRFBEARASG-UHFFFAOYSA-N 522.476 4.262 30 40 KIEB COc1ccc(CN2C(=O)[C@](NC(=O)c3cc(OC)c(OC)c(OC)c3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 1879628 RWJLRMRUHSEXHX-NDEPHWFRSA-N 576.568 4.438 30 40 KIEB COc1ccc(/C=N/Nc2nc(Nc3cc(C)ccc3C)nc(N3CCOCC3)n2)cc1Br 6244707 IZWWLHXXRMAQLX-AFUMVMLFSA-N 512.412 4.286 30 40 KIEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 9044558 JHYODUVFSBOVBM-CJJGVWJISA-N 504.627 4.303 30 40 KIEB CCCCOc1ccc(/C=c2\s/c(=C(/C#N)C(=O)Nc3ccccc3OC)n(-c3ccccc3)c2=O)cc1 9076226 YBOBAKNLJBFGLM-DUMHOXOBSA-N 525.630 4.228 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@H]1c1cccc(OC)c1 17166817 SBRDVWVGTPALPR-ZSQFBXSQSA-N 519.594 4.418 30 40 KIEB C=CCOC(=O)C1=C(NCCc2ccc(OC)c(OC)c2)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@@H]1c1ccccc1 22146288 AGRGVNONJPJBBF-KRTZNCOESA-N 535.637 4.103 30 40 KIEB CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 103854569 GDLIQRHKXWVVBO-ZHHPLPSFSA-N 502.479 4.406 30 40 KIEB COc1cc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCCN(C)C)cc(OC)c1OC 103947246 FFDFSSKAIAZONP-CJJGVWJISA-N 540.657 4.429 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCC#N)c(OCC)c3)c(=O)n2[C@H]1c1ccc(C)cc1 408836622 TTWQNXKZVOOBBJ-NLZIUFDSSA-N 596.503 4.170 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2cccc(C)c2C)c1C 408938026 AHFGTMINOFAXGR-MHIZIFRVSA-N 589.693 4.231 30 40 KIEB CCc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Br)c(OCC#N)c(I)c3)C2=O)cc1 408982308 GKTCVPFGXORERX-DHDCSXOGSA-N 580.176 4.185 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 409034637 IEVCDAWYHHEIHD-PJMVTDSKSA-N 526.343 4.086 30 40 KIEB COc1ccc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(CCc3ccc(OC)c(OC)c3)C3=C2C(=O)CC(C)(C)C3)cc1 1751033 QJUWXPVZFCDWFM-NDEPHWFRSA-N 560.569 4.471 30 40 KIEB NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1NC(=O)c1ccc(Br)cc1 3211919 WZOZVFAQMCFVKC-UHFFFAOYSA-N 534.233 4.192 30 40 KIEB Cc1ccc(S(=O)(=O)N/N=C2\C[C@@](C)(O)[C@H](C(=O)OC(C)(C)C)[C@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C(=O)OC(C)(C)C)cc1 100236657 DOXZXPPIXLMYEL-JVKFKPKGSA-N 617.721 4.392 30 40 KIEB O=[N+]([O-])c1cc(/C=N/n2cnnc2SCc2ccccc2)ccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 100473320 XXGDWFMAZJHVGK-OKCVXOCRSA-N 557.636 4.412 30 40 KIEB CN(C)c1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 101062475 XEIPWMPNGSUUKW-HOGKFDNTSA-N 509.404 4.224 30 40 KIEB CCOc1ccc(NS(=O)(=O)c2ccc(OC)c(N/N=C3\C(=N)N(c4nc5ccccc5[nH]4)N=C3C)c2)cc1 102949456 SDROENQCYHPICW-SUXJYBTHSA-N 546.613 4.412 30 40 KIEB CO[C@@H]1[C@H](OC(C)=O)[C@H](O[C@@H]2CC[C@@]3(C=O)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](c5ccc(=O)oc5)CC[C@@]43O)C2)O[C@H](C)[C@H]1OC(C)=O 118919128 XTEZZAJMGDURLB-FIXOCHSNSA-N 644.758 4.068 30 40 KIEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(N(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1Br 408727526 STRAFKVSMWWKIV-ZMIGGIFCSA-N 582.520 4.192 30 40 KIEB C=CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1cc(OC)c(OC)c(OC)c1)C(C(=O)OCC)=C(C)N=2 408808285 FIXHVMJQICDWFN-LWUPDDLQSA-N 629.529 4.151 30 40 KIEB COC(=O)C1=C(C)N(c2cc(C)cc(C)c2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C)cc3)o2)C1=O 408880575 JVYOLRRQHSHTLS-MFKUBSTISA-N 527.577 4.337 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2ccc(C)cc2C)c1C 408943631 FYUTXLZHWDQUHL-QUOQSOQVSA-N 589.693 4.231 30 40 KIEB Cc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(/C=N/N5C(=O)[C@@H]6[C@H]7C=C[C@@H](C7)[C@H]6C5=O)(c5ccccc54)[C@@H]3C2=O)c([N+](=O)[O-])c1 409149355 COWHOIFAIVLWKI-RAKXXLNJSA-N 598.615 4.247 30 40 KIEB NC(=O)COc1c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409289093 DUDRYRKZCAANBP-UHFFFAOYSA-N 545.861 4.390 30 40 KIEB O=C(COc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-])Nc1ccc(Cl)cc1 409406130 JNCRGYYJMNULMR-MFRYECHYSA-N 573.787 4.169 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(OC)c(OC)c1OC 2072850 ZJFVJKXPJMPZQD-GKVSMKOHSA-N 523.582 4.264 30 40 KIEB C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4ccncc4c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 9445853 VDENAOGGLMBOTM-XPCGLTFESA-N 501.995 4.166 30 40 KIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@@H]1c1ccc(Br)cc1 20219235 WQAJYEYDTRUIHV-QFIPXVFZSA-N 511.420 4.325 30 40 KIEB COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=C1CCN(Cc2ccccc2)CC1 25329906 NVTDVDYVDJVTOR-UHFFFAOYSA-N 509.588 4.468 30 40 KIEB Cc1c(/N=C/c2ccc(/C=N/[C@@H]3C(=O)N(c4ccccc4)N(C)[C@@H]3C)cc2)c(=O)n(-c2ccccc2)n1C 39383904 VIFVPQGGUKEPDA-HFJOMCHLSA-N 506.610 4.305 30 40 KIEB CCCCCCCn1c(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C 100828249 YZTJMMCPQTXYPU-UHFFFAOYSA-N 542.728 4.311 30 40 KIEB COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Oc3ccccc3)cc2)cc1OC 101305103 HKHWSWAUEVQPJV-HEUMIENKSA-N 538.647 4.340 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 408946858 IUANXMPRNOIKNW-QBJCGTOJSA-N 775.553 4.308 30 40 KIEB C=CCOc1ccc(Cl)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OCC)c(OCC)c1)C(C(=O)OC)=CN=2 408956252 ZGAQNNPZSBFQJU-JIOFHBDDSA-N 555.052 4.034 30 40 KIEB CCOC(=O)[C@@H](C)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409294436 MFOGWKMEWVHJLV-LLVKDONJSA-N 537.754 4.242 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(=O)N2CCOCC2)c(I)c1 409317701 RJLZWCNQRFFWMO-UHFFFAOYSA-N 765.184 4.441 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(N(C)C)c(C(=O)O)c3)C[C@H]1C)C2=O 524731348 UFQXNWYGLOLCOC-YDBLSZJJSA-N 500.935 4.040 30 40 KIEB biogenic C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1 38535155 BUHXFLIYRPTKJG-OAHLLOKOSA-N 500.422 4.448 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1 226813970 VCSLOERUAYXLCE-DFLOKJDVSA-N 568.092 4.217 30 40 KIEB C=CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OC)c(OC)c1)C(C(=O)OCC)=C(C)N=2 408820285 VDPJFVPHVCLCMC-GJFKPFFXSA-N 599.503 4.143 30 40 KIEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(I)c1OCc1cccc(C(=O)O)c1 408908804 DGANSITXFDAXMQ-VROXFSQNSA-N 548.293 4.326 30 40 KIEB C=CCOc1c(Cl)cc(Cl)cc1/C=N\N[C@@H](O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC 408944085 GHBATPMMGSXCJX-AJGOVQJNSA-N 593.464 4.079 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(OCC)c1OS(=O)(=O)c1ccccc1 409069832 XBSVYOUXYGOGJK-HAVVHWLPSA-N 532.574 4.248 30 40 KIEB COC(=O)COc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Br)cc1OC 409280917 LASUGXPZLICEJX-UHFFFAOYSA-N 567.234 4.488 30 40 KIEB COc1cc(Cl)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1OCC(=O)N1CCOCC1 1531104917 KAZJBYPOTOMCLJ-NUJZUDFISA-N 591.890 4.238 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)C(=O)OC)c([N+](=O)[O-])c1 1531337233 NUKJTBBPNCKIAY-RYPUPKBUSA-N 531.363 4.403 30 40 KIEB COc1cc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC 702970 ZVHVTZILBMWBNG-XMMPIXPASA-N 517.538 4.324 30 40 KIEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)c1C 8837536 ZOTHODUNEWOSEJ-SANMLTNESA-N 537.657 4.232 30 40 KIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)cc1 8934670 MAKJWYURYLVIAQ-SANMLTNESA-N 508.615 4.173 30 40 KIEB C=CCOc1c(Br)cc(/C=C2/C(=O)N(c3ccc4c(c3)OCO4)C(=O)N=C2O)cc1OC 59105269 OEBDYNAYARPIAI-VGOFMYFVSA-N 501.289 4.258 30 40 KIEB COC(=O)c1ccc(COc2ccccc2/C=N/N2C(=O)N[C@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1 97980935 OHHZZZUWAVOWNY-MSXNQDMMSA-N 523.492 4.455 30 40 KIEB CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)/C2=C\c1ccc(/C=C2\C(=O)[C@@]3(CS(=O)(=O)O)CC[C@H]2C3(C)C)cc1 100073786 HEAHZSUCFKFERC-RRWGJWAFSA-N 562.706 4.240 30 40 KIEB fda C/N=C(/c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(=N/C)N4CCOCC4)cc3)c(Cl)c2)cc1)N1CCOCC1 104392194 AYZBNIKAICJPLV-WLCHJYNASA-N 603.123 4.262 30 40 KIEB CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2cc([N+](=O)[O-])ccc2N2CCC[C@@H](C(=O)N(CC)CC)C2)C1 163464606 PLYVODLVDXYNDX-GEEYKJJFSA-N 714.846 4.303 30 40 KIEB CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)o1 409123372 GPSXCBCUUJHVKO-ZDLGFXPLSA-N 514.412 4.498 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1OCC 409204163 CIDLEYXOXIGWIF-MTJSOVHGSA-N 573.421 4.306 30 40 KIEB COc1ccc(CCN2C(=O)[C@](NC(=O)c3cccc(OC)c3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 2410091 JYFWCSCADRJRIJ-MHZLTWQESA-N 530.543 4.463 30 40 KIEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(OCc2ccccc2)cc1)c1cccs1 8440889 GSFJEDRKHAJXGU-RUZDIDTESA-N 504.608 4.238 30 40 KIEB CC(C)(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1 102522382 MJBZEVKPQBWBOY-IUKMQXEJSA-N 501.583 4.464 30 40 KIEB CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)cc1OCC 102868814 NHYLVTBYAFSPBU-CJJGVWJISA-N 525.598 4.494 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(OCc2ccc(C(=O)O)cc2)c(OC)c1 408952280 NXEGLZWYXSGCOS-STZNVWQGSA-N 774.565 4.098 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc(Cl)cc2)c(OC)c1 408958040 UWEGUXZRJKLFOS-CBXWFWILSA-N 639.105 4.448 30 40 KIEB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(OCc4ccccc4C#N)c(OC)c3)c2=O)=N1 409042071 XIXJKVCZMGRMCA-USDTVRPUSA-N 565.651 4.258 30 40 KIEB C#CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1[N+](=O)[O-] 409043958 NFLGUZQXEQSREA-JAYSWQADSA-N 670.538 4.277 30 40 KIEB C#CCOc1c(Br)cc(/C=C2/C(=O)N(c3ccc(CC)cc3)C(=S)N2CC(=O)OC)cc1OC 409072652 RBNAIEPJJIDBIG-MOSHPQCFSA-N 543.439 4.180 30 40 KIEB C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC 409086151 FYCDFHZRJXEFEK-ASSGYOTOSA-N 626.573 4.448 30 40 KIEB C=CCn1c(SCc2nc3sc(C(=O)OCC)c(C)c3c(=O)[nH]2)nc2sc(CC)cc2c1=O 2655202 YVERVVPZNFQXNQ-UHFFFAOYSA-N 502.643 4.282 30 40 KIEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN(C)C)cc1OCC 9044164 GPOWPJFKSWEBJK-HOGKFDNTSA-N 517.420 4.230 30 40 KIEB O=C(/C=C1\NCCc2cc3c(cc21)OCCCO3)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 9410195 WUTGWLMIWSRVNQ-PGMHBOJBSA-N 503.020 4.045 30 40 KIEB COC(=O)C1=C(N)N(c2ccc(F)cc2F)C2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccnc1 100152217 XLDINHGEGSGGSJ-NIJXNBFTSA-N 575.568 4.115 30 40 KIEB CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=N/Nc1ccccc1C(=O)N1CCOCC1 100527873 FYCLCGGEVRJPDH-SGWCAAJKSA-N 508.991 4.127 30 40 KIEB CCCCCCCCCCCCCCC(=O)N[C@@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 101158134 GSFASBRROJPELG-IJEKCQKQSA-N 571.708 4.277 30 40 KIEB biogenic CCN(CC)c1ccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 101301605 ZIXXGUMNSDGNAQ-RCXMOHGGSA-N 586.780 4.270 30 40 KIEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102168950 XEAWFBYAFVRPII-ONQGDUAMSA-N 506.643 4.482 30 40 KIEB C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 102413934 DEAAANDDFUZJRN-MKWGYRPRSA-N 532.662 4.279 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccccc2F)nc1C 102651288 DJIDNDYSPPDLAS-NHFXJNLRSA-N 524.526 4.165 30 40 KIEB CC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2[C@H]1c1ccc(-c2ccc(Br)cc2)o1 408729982 MFZCFZYHAQPKQF-PZDOZLBDSA-N 509.381 4.440 30 40 KIEB C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c1 408802006 XTFPPJIRPAMBDJ-YMWOEAMWSA-N 538.600 4.087 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O[C@@H](C)C(=O)O 409320235 ALUFWCDIJFZYDQ-OLZOCXBDSA-N 517.336 4.315 30 40 KIEB C=CCc1cc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)N1CCOCC1 409321135 GSTLLNJQJNOVBW-UHFFFAOYSA-N 597.510 4.359 30 40 KIEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)c1 20329911 JDQVESYLBDJIBE-CCLHPLFOSA-N 520.626 4.099 30 40 KIEB CCOc1c(Br)cc([C@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 29748940 ZDISLIKCRLITAV-QFIPXVFZSA-N 533.463 4.319 30 40 KIEB COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 32504398 ZVXXBMQBXMXLFL-RUAOPHKCSA-N 508.621 4.332 30 40 KIEB Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(OCc3ccccc3)cc2)c1 32508179 QGLLRIZXBVGURW-UEKNMVOQSA-N 506.649 4.418 30 40 KIEB O=[N+]([O-])c1ccc(N2CCOCC2)c(/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCCCC3)c2)c1 100475811 XCIKPRWWUMXDDE-SGWCAAJKSA-N 541.674 4.347 30 40 KIEB O=C(C[C@@H]1S/C(=N/c2ccccc2)NC1=O)Nc1cccc(NC(=O)C[C@@H]2S/C(=N/c3ccccc3)NC2=O)c1 100951602 LPXBDVWFAPEXJX-VXKWHMMOSA-N 572.672 4.182 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)c(Cl)c2)c(C)c1 102878138 OEQNIKLXCCODJY-ZHHPLPSFSA-N 519.425 4.454 30 40 KIEB COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)c2)cc1Cl 103088750 JGEUCRXZSFIZJM-UHFFFAOYSA-N 572.039 4.286 30 40 KIEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCc1ccccc1 408725461 PIUIBNAWOSNNFT-VHGMBVAZSA-N 542.373 4.410 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(I)c(OC)c(OC)c1 408792204 JMANBPNKYCRHEB-SFHVURJKSA-N 517.319 4.050 30 40 KIEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)cc3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12 409096006 JJBLUMBKXYOIDL-NLTKXKDSSA-N 566.683 4.168 30 40 KIEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O 409308420 YJVBIQIBEWYBPC-INIZCTEOSA-N 508.531 4.485 30 40 KIEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1OC(C)=O 1531382990 ULVZLEAAKOFVRU-VULFUBBASA-N 539.329 4.484 30 40 KIEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2cccnc2)nc1C 16741327 SFNOOEAMZICSIC-SPLOXXLWSA-N 517.563 4.296 30 40 KIEB CCc1ccc(/N=C2\NC(=O)/C(=C\c3cc(I)c(OCC(=O)O)c(OC)c3)S2)cc1 97960451 RHTUZDKECUEUNQ-LICLKQGHSA-N 538.363 4.217 30 40 KIEB COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2CCN(C)C)cc1 102532388 WBIQIKUKJJAXHD-ONQGDUAMSA-N 528.605 4.344 30 40 KIEB COc1ccccc1N/N=C1\C(=O)N(c2ccc(I)cc2)C(=S)N(c2ccccc2OC)C1=O 104142289 NDJINWKRWUMNDS-SZXQPVLSSA-N 586.411 4.441 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 408695110 PPSWLFAOFJDRJO-HYARGMPZSA-N 505.527 4.315 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc(OC)c1OCC(=O)OC 408852054 HJKRFLWKBCOXNW-XNTDXEJSSA-N 535.405 4.114 30 40 KIEB C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1I 408937952 RGBGPFRGFVTKAC-HYIDZWCSSA-N 770.383 4.037 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2cccc(I)c2)c1C 408950088 MAIQRTRRMDORBX-BKUHZTJKSA-N 687.535 4.219 30 40 KIEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)c1O[C@H](C)C(=O)O 409297787 XNMDHAZFMJZUFB-LLVKDONJSA-N 553.207 4.363 30 40 KIEB COc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(I)c1OCc1ccccc1C#N 409374002 XNJBTRIKJHEBRB-DJKKODMXSA-N 583.338 4.005 30 40 KIEB COc1c2c(c(Br)c3c1OCO3)CCN(C)C(C(=O)c1ccc(NC(=O)c3c(C)cc(C)n(C)c3=O)cc1)=C2 524729205 ISGPAPPNSNOWPL-UHFFFAOYSA-N 594.462 4.466 30 40 KIEB biogenic CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(N)=O)cc1Br 1531332749 UFUPDLXQIGOEEH-SQXLOGQISA-N 566.250 4.190 30 40 KIEB Cc1c(/N=N/c2ccc(Cl)cc2)c(-c2ccccc2)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(=S)c1C#N 5956481 QHTZOUDAGYKECO-KTDVDIKASA-N 527.002 4.106 30 40 KIEB COc1ccc(/C=N/Nc2nc3cccnc3n(CCNc3ncc(C(F)(F)F)cc3Cl)c2=O)cc1 20366533 IVAKFUZBHXDXKA-KLPHOBTLSA-N 517.899 4.425 30 40 KIEB CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3csc(N/N=C/c4ccc(OC)cc4OC)n3)c2)CC1 97967251 HNLFWSZLRCUTLF-JVWAILMASA-N 558.682 4.237 30 40 KIEB CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 101311853 JBBJZNUKSXQUHE-MFYLZIOCSA-N 575.553 4.240 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2cc(OC)c(OC)c(OC)c2)nc1C 102503438 MDCOEKNMPZANTR-JBCNATCCSA-N 568.604 4.207 30 40 KIEB N#C/C(C(=O)Nc1ccc(F)cc1)=c1\s/c(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)c(=O)n1-c1ccccc1 102557622 LXEGLRDHZRHWEZ-YIYCWRHBSA-N 552.543 4.348 30 40 KIEB Cc1cc(N(CCCOS(C)(=O)=O)CCCOS(C)(=O)=O)ccc1/C=N/c1ccc2ccccc2c1 104147590 IALLVKSGDNDJNL-NHFJDJAPSA-N 532.684 4.438 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(C)n(-c2ccc(Br)cc2)c1C 408953554 OPOMXCXSWLXFRQ-UNNJPPRRSA-N 640.535 4.377 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccccc1OCc1ccc(Cl)cc1 408958255 VJODFIAAGZCPII-CXULKPBBSA-N 609.079 4.440 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)C(=O)OC)c([N+](=O)[O-])c1 1531337230 NUKJTBBPNCKIAY-NEKUXBLUSA-N 531.363 4.403 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccccc1OC 8415859 BYMKEQSNCLTMIT-VANUSSGQSA-N 519.594 4.418 30 40 KIEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@@H]3c3cccnc3)sc2c1 9425018 KOIHYWHPJVXENM-QFIPXVFZSA-N 501.520 4.254 30 40 KIEB COc1ccccc1[C@H]1[C@@]2(C#N)CN(C3CCCC3)C[C@]1(C#N)C(=S)N1CN(C3CCCC3)CN=C12 19330370 ZGGYDPSTKNDRMF-VCTRFXNDSA-N 502.688 4.272 30 40 KIEB CCN(CC)C(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/n2cnnc2SCc2ccccc2)C1 59489956 IYROQLHUMHLNSM-KQBIVOJMSA-N 521.647 4.446 30 40 KIEB CCN(Cc1ccccc1)c1ccc(/C=N/NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 97980883 SBXPIGVZXSBQBO-VFCFBJKWSA-N 537.711 4.055 30 40 KIEB COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(Cl)c1OCc1ccccc1C#N 106769558 AYXSXJIWKYSPFU-MTJSOVHGSA-N 511.987 4.458 30 40 KIEB COc1ccc(C(=O)OCC2=C[C@H]3[C@H]4OCO[C@@]4(C(C)=O)C[C@@H](C)[C@]3(OCc3ccccc3)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)c(O)c1 390822373 OQEDYSMITQNOAB-IKQZDPIYSA-N 618.679 4.076 30 40 KIEB Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(I)c(OCC#N)c(I)c3)C2=O)cc1C 408851581 DBWWWEWQRRXLBF-OVCLIPMQSA-N 627.176 4.081 30 40 KIEB C#CCOc1c(Cl)cc(Cl)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OCC(=O)OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2 409035974 RBEDAELVQROBBK-RNECYNAXSA-N 659.544 4.068 30 40 KIEB C=CCc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(N)=O 409291512 QAFMBLCMJPHOTO-UHFFFAOYSA-N 541.446 4.330 30 40 KIEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccc(F)cc1 409293957 MNVMEHXMZKKBAX-UHFFFAOYSA-N 584.358 4.423 30 40 KIEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)N1CCOCC1 409314722 SZWFETOHIJRAAY-UHFFFAOYSA-N 583.483 4.335 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(OCC(=O)N2CCOCC2)c(OC)c1 1531303386 ROHFPKTXHCAQDL-BRQOLZEGSA-N 683.341 4.406 30 40 KIEB COc1cc([C@@H](CC(=O)N2CCCN(C)CC2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O 1547208884 WCEXVUUOEPRXFC-FIVVVAPZSA-N 629.106 4.144 30 40 KIEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(O)c1 2074450 HOCNGJDDWKPUQT-DCFHFQCYSA-N 507.583 4.351 30 40 KIEB Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(C(C)(C)C)cc1 8835850 HJUJFLRKRJJIRB-AREMUKBSSA-N 516.642 4.241 30 40 KIEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NC[C@H](O)c5ccc(C)nc5)CC[C@]4(C)[C@H]3CC[C@@]21C 12660418 DOWDVINPHQCBPO-WBQYJWQPSA-N 519.686 4.239 30 40 KIEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 33782427 HAPDKHASQLGNAO-OAHLLOKOSA-N 524.672 4.340 30 40 KIEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 59211833 TYCHYLIPHMEECH-XMHCIUCPSA-N 537.569 4.125 30 40 KIEB CN(C)c1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 101062479 XEIPWMPNGSUUKW-MOBKVPTQSA-N 509.404 4.224 30 40 KIEB COc1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3ccc(OC)c(OC)c3OC)c(=O)n2-c2ccc(Cl)cc2)cc1Cl 102963623 PQNGQIWSQSCQDZ-PBHUFMQGSA-N 612.491 4.382 30 40 KIEB CCOc1ccccc1[C@@H]1[C@@]2(C#N)CN(Cc3ccco3)C[C@@]1(C#N)C1=NCN(Cc3ccco3)CN1C2=S 103519123 ZKXHHTUWANQJDN-RFYMFKDESA-N 540.649 4.363 30 40 KIEB CNN=Cc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)[C@@](C)(OC=C[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)C=CC=C(C)C(=O)N2)O4 263602842 MVPSNUWRKWHCMB-SRGIWPKXSA-N 753.846 4.307 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OCC)c1OCC(=O)OCC 408772209 FHMSEBZCUIPEPP-HYARGMPZSA-N 506.555 4.039 30 40 KIEB C#CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC 408836921 WZWJTHUGMLOKSU-OWXSRONMSA-N 642.515 4.122 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1c(C)n(C(C)C)c2ccccc12 408937865 ABBYYZPRYONNBG-MXKGGZRVSA-N 563.655 4.051 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc(Br)c1O 409049637 XLHSDYVVHKEFTP-RDJAHTEYSA-N 503.352 4.389 30 40 KIEB C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc1OCC 409122939 COHTUALXADRXOU-XQNSMLJCSA-N 532.593 4.285 30 40 KIEB CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OCC 409284476 RKGBOKIWKCDZIA-AWEZNQCLSA-N 502.365 4.079 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC#N)c([N+](=O)[O-])c1 409320578 QOAUOIZAEFOVGR-UHFFFAOYSA-N 514.336 4.203 30 40 KIEB C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409343922 IGYOCMUETKOECA-AREMUKBSSA-N 532.714 4.341 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(N)=O)c(OC)c1 1531336812 AFKLFLGPUFDUEZ-SQXLOGQISA-N 566.250 4.190 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(-c5ccc(C(=O)O)cc5)o4)c(=O)n32)cc1 2049355 WTYWPFPBJURRBR-DBXPASCUSA-N 570.623 4.321 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 2731832 VOJKMOXVLAGJIR-DNOBIOAJSA-N 537.609 4.272 30 40 KIEB COc1ccc(OC)c(-n2c(SCC(=O)N(CCC#N)c3ccccc3)nc3ccccc3c2=O)c1 3256370 YHKVYUBNVXRFPV-UHFFFAOYSA-N 500.580 4.442 30 40 KIEB COc1cccc(/C=N/Nc2nc(Nc3cccc(C)c3C)nc(N3CCC(C)CC3)n2)c1OCC(=O)O 59596775 NOEHYTBPLNQEGY-RWPZCVJISA-N 519.606 4.386 30 40 KIEB COc1ccc(/C=C/C(=O)/N=C(\Nc2ccccc2)Nc2nc(CSc3nnnn3-c3ccccc3)cc(=O)[nH]2)cc1OC 97960489 CBMXBYAKQISVDA-JQIJEIRASA-N 609.672 4.175 30 40 KIEB O=C(C[C@H]1S/C(=N\c2ccc(F)cc2)N(CCCN2CCOCC2)C1=O)Nc1ccccc1Br 97982052 ADRJSUDXUVORBY-LQUAGZSJSA-N 549.466 4.271 30 40 KIEB COc1cccc([C@@H]2C(C(=O)c3nc(-c4ccccc4)sc3C)=C(O)C(=O)N2CCCN2CCOCC2)c1 98047201 JSLIHDZFYQLLNW-RUZDIDTESA-N 533.650 4.428 30 40 KIEB Cc1ccc(S(=O)(=O)N/N=C2\C[C@@](C)(O)[C@@H](C(=O)OC(C)(C)C)[C@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C(=O)OC(C)(C)C)cc1 100236663 DOXZXPPIXLMYEL-LWZHHKJOSA-N 617.721 4.392 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@H]2c2cccc(OCC)c2)nc1C 102896477 KBGOOCBTSRIQHG-HOGKFDNTSA-N 550.589 4.424 30 40 KIEB Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C2/CCS(=O)(=O)c3ccc(F)cc32)c(C)c1 102980440 INJOIKWLTCGAPO-QQTULTPQSA-N 532.575 4.145 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)cc1Br 105496943 ZPUPXKFEJHJWOM-CBYYHRJHSA-N 599.503 4.143 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2sc3c(c2C#N)CCCC3)c1C 408946881 IWOFODCBEMECEN-KOMPRGEESA-N 646.770 4.427 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OC)c1OCc1cccc(Cl)c1 408958979 XQLJRGPCIFYWSG-QQSWJJLXSA-N 639.105 4.448 30 40 KIEB CC[C@H](C)c1ccc(OCCOc2c(I)cc(/C=N/NC(N)=S)cc2OC)cc1 408970659 JWHBGTAEIKNELW-KIQCMGJBSA-N 527.428 4.438 30 40 KIEB CCOc1cc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)ccc1OCc1ccccc1C#N 408974772 DVINOMBIKLLGIH-UZWMFBFFSA-N 550.623 4.169 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1 1531310178 MUYGHNCFVUPBQQ-CCVNUDIWSA-N 651.312 4.292 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1cccc(OC)c1OC 2731706 ALMHLXIUGNCDQK-DWXRJYCRSA-N 507.583 4.264 30 40 KIEB CO[C@H]1OC[C@H](OC(=O)c2c(C)cc(C)cc2C)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OC(=O)c1ccccc1 4934388 WDWMBZKMGRJPHK-PZWXIZEVSA-N 568.644 4.448 30 40 KIEB CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(OCC)c(OCC)cc1Br 32506285 OSFXXAIZIDMHPB-CZHUJUOQSA-N 519.483 4.038 30 40 KIEB CCOc1cc(/C=N/N2C(=O)c3cccc4cccc(c34)C2=O)cc(I)c1OC 59484481 ADTRMROIJZBVKH-WYMPLXKRSA-N 500.292 4.482 30 40 KIEB CCOc1cc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCCOc1cc(C)cc(C)c1 97957801 SWYDSMIYNYEKQH-WEMUVCOSSA-N 576.698 4.069 30 40 KIEB N#C/C(C(=O)NCc1ccco1)=c1/s/c(=C\c2ccc(-c3ccccc3Cl)o2)c(=O)n1-c1ccccc1 100988837 FOAINMAEWQWCNI-SGQWZUKTSA-N 527.989 4.225 30 40 KIEB COc1ccc(C2=NN(C(=O)COc3ccccc3C#N)[C@](O)(C(F)(F)C(F)(F)C(F)(F)F)C2)cc1 408563281 KPSUUXLDMKQRJL-LJQANCHMSA-N 519.373 4.104 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)n(CC#N)c4ccccc34)c(=O)n2[C@@H]1c1ccccc1Cl 408828750 MBIPRWZGJYTNKJ-LWUPDDLQSA-N 531.037 4.238 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)c(OCC(=O)O)c(OC)c1 408842813 KZUVQJGRZXJDHB-HXUWFJFHSA-N 528.355 4.053 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)ccc1OCC(=O)OCC 408851982 OREKSFZDADCXRH-FOWTUZBSSA-N 519.406 4.495 30 40 KIEB COc1cc(/C=N/NS(=O)(=O)c2ccc3c(c2)OCCO3)cc(Br)c1OCc1ccccc1 408857756 MFHDNWWPWXKXCF-AFUMVMLFSA-N 533.400 4.120 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cn(Cc2ccccc2F)c2ccccc12 408958501 WBHLMEOLQYNZKY-BQWLSSAGSA-N 615.662 4.349 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCC(=O)N1CCOCC1 409324647 VJDVXAVWKVXFCE-INIZCTEOSA-N 591.890 4.454 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\SC(=S)N(NC(=O)c3ccc(OC)cc3)C2=O)cc1OC 409339056 DQUGWMTXCVYOKX-PDGQHHTCSA-N 533.425 4.025 30 40 KIEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCc1ccccc1F 409352362 VLWYRAMJRGCFDO-UHFFFAOYSA-N 545.308 4.316 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OCC)c([N+](=O)[O-])c1 1531317760 RTBDFVBRQBEIKY-DHRITJCHSA-N 531.363 4.234 30 40 KIEB CCN(CC)c1ccc(NC(=O)COc2ccccc2C#N)cc1S(=O)(=O)Nc1ccccc1OC 8685572 VRKGKDZUBKTETK-UHFFFAOYSA-N 508.600 4.231 30 40 KIEB aggregator C=CCN1C(=O)[C@@](O)(CC(=O)c2ccc(I)cc2)c2cc(Br)ccc21 10059132 UQGLOWKZNVPMIB-LJQANCHMSA-N 512.141 4.047 30 40 KIEB CCOC(=O)c1c(NC(C)=O)sc2c1CCC/C2=N/OC(=O)c1cccc(I)c1 97950064 GTRPLMIGGRRYER-HAHDFKILSA-N 526.352 4.385 30 40 KIEB Cc1c(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)c(N2CCC(Cc3ccccc3)CC2)n(C)c(=O)c1C#N 100902210 MOBRNVQWHVYPKH-TYGBLEFESA-N 548.734 4.405 30 40 KIEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(O)c(OC)c2)nc1C 101277295 AHLVURCZDLLPPS-MOBKVPTQSA-N 550.589 4.452 30 40 KIEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3cccc(Cl)c3)oc12 102534725 RGJXJWQLEOVRBW-ZHHPLPSFSA-N 510.974 4.239 30 40 KIEB C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)c1 103788862 DHJXPDNVVLUSGV-LUDQZLGDSA-N 546.954 4.006 30 40 KIEB CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(Br)c1OCC#N 408763470 FPBYFHQTSPSBGL-OQLLNIDSSA-N 563.202 4.488 30 40 KIEB C=CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(F)cc1)C(C(=O)OCC)=C(C)N=2 408798904 GIQOPQPJEVTRQH-LJJBLSSYSA-N 512.990 4.156 30 40 KIEB C=CCOc1c(Br)cc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)cc1OC 409062528 WHEMWIZQJAWJOS-UNOMPAQXSA-N 547.427 4.179 30 40 KIEB COc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)ccc1OCC(=O)O 409072025 UGGXFWRLOXTUJF-UHFFFAOYSA-N 525.598 4.319 30 40 KIEB C#CCOc1c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc(Br)cc1OC 409150809 DUMGSQXRIQBPEN-YBFXNURJSA-N 531.384 4.153 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(O[C@@H](C)C(=O)OC)c([N+](=O)[O-])c1 409317920 SCOFBOCTIGINPQ-AWEZNQCLSA-N 561.389 4.241 30 40 KIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 409363372 WJPMZACMDMPULY-UHFFFAOYSA-N 586.342 4.475 30 40 KIEB Cc1ccccc1S(=O)(=O)/N=C(/Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1 12600858 FRSHWSMLTLFDBV-UHFFFAOYSA-N 512.638 4.500 30 40 KIEB C[C@H](NC(=O)/C(C#N)=c1\s/c(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)c(=O)n1-c1ccccc1)c1ccccc1 53340209 UKBRQRMUJVQVBC-MQVVMNQZSA-N 562.607 4.448 30 40 KIEB COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc(OCc5ccccc5)cc4)c(=O)n32)cc1 408730122 NPIDGATUISLNRS-RGFRMHDHSA-N 510.615 4.412 30 40 KIEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Br)ccc1OCc1ccccc1C#N 409148631 YZRJHJBMUVBBFQ-OAQYLSRUSA-N 509.356 4.364 30 40 KIEB C=CCOc1c(I)cc(/C=C2\NC(=O)N(Cc3cccc(C)c3)C2=O)cc1OC 409236107 RBHLXWLVNVVIDA-WQRHYEAKSA-N 504.324 4.266 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c(OCC)c1 409324730 URIIVEHZGPQRJL-UHFFFAOYSA-N 571.472 4.020 30 40 KIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@@H]1c1cc(OC)ccc1OC 8838178 DSLGXGOGTKRBNO-NXLSWJSLSA-N 508.571 4.222 30 40 KIEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1OC 102896649 CGULVCMRMYFMFS-BFLOGMOSSA-N 517.582 4.126 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc(I)c1OCc1ccccc1 408722488 JMSZHQSEMWUTOX-VHGMBVAZSA-N 542.373 4.410 30 40 KIEB COc1ccc(N=C2NC(=O)/C(=C/c3ccccc3OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)S2)cc1 408758971 VUFXMQVDTRKKFL-STZFKDTASA-N 511.537 4.263 30 40 KIEB CCOC(=O)c1ccc(COc2ccc(/C=N\N[C@@H](O)COc3ccc([C@@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)cc2OCC)cc1 408947406 JEADMTNQOVNZKR-DXOXIEHISA-N 690.750 4.362 30 40 KIEB CCOC(=O)COc1c(Br)cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1OC 409167609 IWRODHZRZVFBAF-LUVROZRPSA-N 618.506 4.106 30 40 KIEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)cc1OC 409265628 NCNTVCQNVRWKRB-CXUHLZMHSA-N 602.328 4.404 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O[C@@H](C)C(=O)O)c([N+](=O)[O-])c1 409283535 QWJZWFLDJGVKEB-JTQLQIEISA-N 568.178 4.126 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@@H](C)C(=O)O)c(OC)c1 409322769 KZFCAUIORRZLSA-AWEZNQCLSA-N 532.391 4.253 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc4c(c3)nc3n4CCN(C)C3)C[C@H]1C)C2=O 524731728 IURBMIDIMLBETB-ASHKIFAZSA-N 522.989 4.071 30 40 KIEB biogenic COC(=O)C[C@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@@H](C)CC1=O)c1ccc([N+](=O)[O-])cc1 888090333 SJUJOCNVCYXBFG-MPKXPXHLSA-N 545.928 4.347 30 40 KIEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 1776371 HLPAUOQHQJLRMF-BIWBSIMWSA-N 585.594 4.058 30 40 KIEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Br)cc1)c1cc2ccccc2o1 8893252 VRYABNRFAPFFQZ-QFIPXVFZSA-N 511.372 4.106 30 40 KIEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cc1OC 20171211 IQXLVNDVKXAMNT-SANMLTNESA-N 508.615 4.128 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1OCC 20267506 LWUOQFQWYNWVEO-DWXRJYCRSA-N 508.615 4.337 30 40 KIEB CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1 150387301 XCEGUTWMPWMSTK-CZBYKCICSA-N 810.943 4.319 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCc1ccccc1 408726065 RVZZVRGSOICJIE-AYNFPURFSA-N 528.346 4.020 30 40 KIEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(OCc3ccc4c(c3)OCO4)c(I)c2)nc1 408751426 ZGOGWRDBZCRTHF-AQHIEDMUSA-N 518.267 4.348 30 40 KIEB C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1I 408826766 KSOMJCBUXVLVKO-OCEWKHMESA-N 642.515 4.202 30 40 KIEB COc1cc([C@H](CC(=O)N[C@H](C)C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C2=C(O)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O 1547208937 MKZRDDCHZVQOGZ-OSKGCQEDSA-N 776.239 4.293 30 40 KIEB biogenic COc1ccc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(Cc3cccc(OC)c3OC)C3=C2C(=O)CC(C)(C)C3)cc1OC 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CNCc1cc(C)nc(Sc2nc3ccc(NC(=O)[C@@H]4[C@@H](C(=O)O)[C@H]5C=C[C@H]4C5)cc3s2)c1C#N 408751292 YVRVPMKMDBXDCK-FJAKRLOMSA-N 505.625 4.203 30 40 KIEB C#CCOc1c(I)cc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(F)cc1)C(C(=O)OCC)=C(C)N=2 408803014 KJOJTAGJTIQMDN-ZRELAVNMSA-N 681.321 4.317 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCc1cccc([N+](=O)[O-])c1 409408056 WQGMQWNNUNFUBO-KLDKWKSESA-N 540.370 4.476 30 40 KIEB C#CCOc1cc(Br)c(/C=C2\C(=O)N(C)C(=S)N2c2ccc(OCC)cc2)cc1OC 2799834 STRVGATZTPRJBF-XDHOZWIPSA-N 501.402 4.473 30 40 KIEB Cc1c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cnn1-c1ccccc1 8897313 BEBVZVFAGNCDSP-MHZLTWQESA-N 514.626 4.215 30 40 KIEB COc1ccc(Nc2nc(N/N=C/c3ccc(O)c([N+](=O)[O-])c3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1 14921143 OYNMGNZBTKBZNY-ZMOGYAJESA-N 517.462 4.335 30 40 KIEB C=CCOc1c(I)cc(/C=C2/C(=O)NC(=S)N(c3cccc(OCC)c3)C2=O)cc1OC 100194440 STQYNRJFKVJDTA-YVLHZVERSA-N 564.401 4.095 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 101301191 BFLOKJRZUWQEFT-FYTHJPPQSA-N 550.102 4.077 30 40 KIEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cc(OC)c(OC)c(OC)c1 102499166 SDOCADPXFBRFET-IOUQRVAPSA-N 538.641 4.189 30 40 KIEB C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@@H]1c1cc(Br)ccc1OCc1ccccc1C#N 408568841 UXCWGDZGLUJDKA-DWSPACKXSA-N 533.382 4.468 30 40 KIEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)c(OCC(=O)O)c(OC)c3)S2)cc1 408951201 IEFYZKVFOGIYFY-LICLKQGHSA-N 507.362 4.211 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(OCc2cccc(Cl)c2)cc1 408954124 PFTSDUFXHYJZAT-KKPDBWAYSA-N 609.079 4.440 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccccc2Cl)cc1 408954286 PJBWQKAZPDOHQR-BVTFRONHSA-N 609.079 4.440 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2cccc([N+](=O)[O-])c2)c(I)c1 408957914 UNVMCQMHAHMVEI-MEHWDXGOSA-N 745.527 4.299 30 40 KIEB C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1[N+](=O)[O-] 409047970 NVGMMLPAIPRVNJ-VOSMRYOYSA-N 584.448 4.034 30 40 KIEB COc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc(I)c1OC 409072296 RODRKRHLMDGSAE-UHFFFAOYSA-N 551.377 4.197 30 40 KIEB C#CCOc1c(I)cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc1I 409392413 MIDZZCGHJBGHPR-ZDLGFXPLSA-N 612.230 4.295 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)C(=O)OCC)c(OC)c1 1531128373 FYTXHNGUEOMINV-IXORVSQSSA-N 516.392 4.333 30 40 KIEB C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)NC(=O)NCc1ccco1 8686222 LQFKSRFGAJDRTN-UHFFFAOYSA-N 503.584 4.421 30 40 KIEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc(Br)cc3)ccc2O1 102770818 DAGQQJZCOUXGEL-FIMCBBJJSA-N 522.399 4.481 30 40 KIEB C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 223250664 ZRVXOCOTRWLOCD-SSEXGKCCSA-N 575.731 4.011 30 40 KIEB C#CCOc1c(I)cc(/C=C/c2onc(C)c2[N+](=O)[O-])cc1I 408542886 LMSWEPHSTFXFSC-SNAWJCMRSA-N 536.063 4.283 30 40 KIEB COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C)cc3)o2)C1=O 408841342 IHOHRAWOQDPZFL-MFKUBSTISA-N 527.577 4.337 30 40 KIEB C#CCOc1c(I)cc(I)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC)c(OCC)c1)C(C(=O)OC)=CN=2 408942759 LDDISAZPQFUKPG-NXAROGRYSA-N 770.383 4.037 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)cc(I)c1OC(C)C 408944571 GUEYJSWSMIKIOW-OMYHWCJESA-N 778.382 4.204 30 40 KIEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1Br 409036059 KDPGSQHXELXGNR-CJIXEESDSA-N 703.995 4.177 30 40 KIEB O=C(COc1ccc(Br)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O)N1CCOCC1 409282276 MZHWOJRAHDIFEN-UHFFFAOYSA-N 553.457 4.327 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)O)c([N+](=O)[O-])c1 409309175 CPFJRTACKJGWAZ-CYBMUJFWSA-N 517.336 4.144 30 40 KIEB CCOc1cc(/C=C2\SC(=N)[C@H](c3nnc(CC)s3)C2=O)cc(Br)c1OCC(=O)O 409337061 SVSCASYJHYOCEP-QIZSJGAPSA-N 512.407 4.143 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409363009 IFKOKSBDSITPJN-QFIPXVFZSA-N 507.616 4.109 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)C(=O)O)c([N+](=O)[O-])c1 1531245311 ZTJPOPFRTNPWRK-PPBHMWLHSA-N 517.336 4.315 30 40 KIEB CCOc1ccc(Cl)cc1/C=c1/s/c(=C(\C#N)C(=O)Nc2cccc(C)c2)n(-c2ccccc2)c1=O 2419548 XQBQAISPVLGLNY-QUTFRIDHSA-N 516.022 4.401 30 40 KIEB CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)c1 3293064 VJMZFLFSWVTGFD-UHFFFAOYSA-N 515.547 4.189 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@@H]1c1ccc(OC)cc1 4637734 INWBUTYLGLBQNJ-BYXVTNLJSA-N 519.594 4.418 30 40 KIEB CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@@]21C 77286966 YXTPQNBZOYQVJP-XYWKZLDCSA-N 565.501 4.243 30 40 KIEB in-vitro CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC)[C@H]3c2ccc3c(c2)OCO3)cc1OC 97939668 KAQQNHCRMPBFSE-PIIWDFAUSA-N 535.593 4.374 30 40 KIEB COc1ccc([C@@H]2C(C(=O)c3sc4nc5ccccc5n4c3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1 98046631 XBBYVFNHHYQBEY-XMMPIXPASA-N 546.649 4.167 30 40 KIEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(CC)CC)cc1OCC 102889796 WJCFVMPTZODCOO-ONQGDUAMSA-N 538.641 4.409 30 40 KIEB C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)c1 103827207 LVCFLQFHELEKOZ-DBXPASCUSA-N 548.661 4.161 30 40 KIEB C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 107574683 KXWVVZMMMIJUQB-UHFFFAOYSA-N 520.442 4.483 30 40 KIEB CC[C@@H](C)[C@@H](NC(=O)CCCCCNC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O 150344978 LFFCPHDFCYRTQF-HLKRUBCNSA-N 672.860 4.434 30 40 KIEB C=CCSc1nnc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(C)cc2)s1 222992708 BYHRDRFBDPHJMT-UHFFFAOYSA-N 504.659 4.357 30 40 KIEB C=CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1I 408550651 IRYYUQNHXCDCKB-XNTDXEJSSA-N 624.238 4.119 30 40 KIEB Cc1ccc(C2=NN(C(=O)COc3ccc([N+](=O)[O-])cc3)[C@@](O)(C(F)(F)C(F)(F)C(F)(F)F)C2)cc1 408563357 LHMGPBIYXKMYMA-SFHVURJKSA-N 523.361 4.440 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(OC)c(OCc2ccccc2C#N)cc1Br 408939781 BPGHDTLWTZNSLV-YCKJTEROSA-N 708.566 4.429 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2ccc(Br)cc2)o1 408958973 XPWDYGVQVFQBBQ-ROVNBSOASA-N 613.465 4.230 30 40 KIEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1cc2c(cc1Br)OCO2 409077046 CTVMCYZIRGUEKB-LWEBQCPQSA-N 501.336 4.404 30 40 KIEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCC(=O)N1CCOCC1 409287393 UUDFPGMIDJJSAW-UHFFFAOYSA-N 628.705 4.012 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@H](C)C(=O)OC)c([N+](=O)[O-])c1 409306297 ZHWLKEROEOJLPR-UONOGXRCSA-N 561.389 4.412 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1OCC(=O)N1CCOCC1 409310122 QRQSCKMWQOOXSZ-UHFFFAOYSA-N 622.314 4.002 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC(N)=O 409318647 ZGNUYCYHUPGEQG-UHFFFAOYSA-N 536.224 4.010 30 40 KIEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1)c1ccc(Br)cc1 9309882 DFCUNIPYFBRJRR-NRFANRHFSA-N 519.823 4.403 30 40 KIEB COC(=O)C1=C(C)N(c2cc(C)cc(C)c2)/C(=C\c2ccc(OCC(=O)NCc3ccco3)cc2)C1=O 100274969 IDJWSUMOEAIGEU-MYYYXRDXSA-N 500.551 4.469 30 40 KIEB O=[N+]([O-])c1ccc(N2CCCCC2)c(/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCOCC3)c2)c1 100475820 ASBPIGMCKRUNQV-SGWCAAJKSA-N 541.674 4.347 30 40 KIEB CN1/C(=C/C(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)C(C)(C)c2ccccc21 103098210 VJVRFQRZHIZLNV-LGUFXXKBSA-N 510.656 4.218 30 40 KIEB O=C(O)COc1cc(Br)ccc1/C=C1/SC(=Nc2ccc([N+](=O)[O-])cc2Br)NC1=O 408748396 CWTJXUGZDJEZSM-PJQLUOCWSA-N 557.176 4.475 30 40 KIEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1I 408832982 RDCOIZPRRFECRX-NLZIUFDSSA-N 600.478 4.276 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(I)cc(I)c4O)c(=O)n32)cc1 408857869 PHJYDIBIQYJWMP-ZRELAVNMSA-N 728.346 4.278 30 40 KIEB CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccccc3OCC#N)c2=O)=N1 409031649 JVTGZOWDHXGHIL-XXMKCSCWSA-N 552.052 4.143 30 40 KIEB C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)cc1OC 409045102 HQVVWZBBLZBKDC-QTTRZTASSA-N 581.090 4.261 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)O)c(OC)c1 409288937 CWWLCXMELBVDDV-UHFFFAOYSA-N 553.207 4.228 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)OCC 409323454 PCKOHCLIVFZHKX-UHFFFAOYSA-N 531.363 4.234 30 40 KIEB C=CCSc1nnc(-c2ccccc2NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2OC)o1 9764075 JVKGWVKCXUFNQG-UHFFFAOYSA-N 514.629 4.450 30 40 KIEB C=CCNC(=S)N1CCN([C@@H]2c3cccc4cccc(c34)[C@@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1 20057155 KGGARYKKQPKCEC-LOSJGSFVSA-N 527.115 4.246 30 40 KIEB COc1cccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1 97952458 RLZRYDNBNGKUPZ-LJAQVGFWSA-N 542.632 4.493 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C 103929028 BLJHXRRPGTYXPS-YDJIHCHBSA-N 537.550 4.480 30 40 KIEB CCOC(=O)c1c(C)[nH]c(C(=O)/C(C#N)=c2\s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2-c2cccc(Cl)c2C)c1C 159323085 GBMISVKBKWLIOE-CURNKHPLSA-N 636.126 4.394 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(C)n(-c2ccc(Br)cc2)c1C 408953551 OPOMXCXSWLXFRQ-OIRHUVTHSA-N 640.535 4.377 30 40 KIEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)cc1OCC 409191525 YESOQKKOHWPASE-RCCKNPSSSA-N 508.571 4.500 30 40 KIEB CCN1C(=O)/C(=C\c2cc(I)c(OCC(=O)O)c(OC)c2)S/C1=N/c1ccc(OC)cc1 409231688 FNLDLVZGRMOMHA-DAZATKBVSA-N 568.389 4.396 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(N)=O)cc1Br 1531332747 UFUPDLXQIGOEEH-FVXKHRDXSA-N 566.250 4.190 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@@H](C)C(=O)O)c([N+](=O)[O-])c1 1531347017 HISYQSSUZIRBKV-GNZFJNCUSA-N 547.362 4.323 30 40 KIEB COC(=O)[C@@H](C)Oc1c(I)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 1531382956 SYVZQUWKZNSKCI-NEZLHVBRSA-N 583.382 4.499 30 40 KIEB N#CCCN(C(=O)COC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1)c1ccc(F)cc1 3448407 VKNZOYSOCQVGGP-UHFFFAOYSA-N 547.967 4.200 30 40 KIEB COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccc(F)cc1 8872333 QWUCVRMKTZGTQI-UXHLAJHPSA-N 543.559 4.265 30 40 KIEB Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(OCc3ccccc3)cc2)cc1 32508181 QJUWVCJNXRIYBC-DKMLNRGDSA-N 506.649 4.418 30 40 KIEB C=CCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc(CN3CCOCC3)cc2)c2ccccc2S1(=O)=O 97952656 NWQBVCIRVYDSHE-UHFFFAOYSA-N 544.629 4.118 30 40 KIEB C/N=C(\c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(=N\C)N4CCOCC4)cc3)c(Cl)c2)cc1)N1CCOCC1 104392180 AYZBNIKAICJPLV-YHNORJNTSA-N 603.123 4.262 30 40 KIEB C=CCSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)s1 224462722 VVDCRSRBIYYWPP-QGZVFWFLSA-N 509.034 4.065 30 40 KIEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CC)C2=O)cc(I)c1OCC(N)=O 408906055 GXRXVLZDWLWHGW-FXDVSAFYSA-N 565.433 4.486 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccccc1OCc1cccc(Cl)c1 408956972 RXMPEXDOWZQQIR-KKPDBWAYSA-N 609.079 4.440 30 40 KIEB C=CCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1OC 409013190 MDAZFFOERPURBX-JWGURIENSA-N 619.481 4.250 30 40 KIEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OCC(=O)N1CCOCC1 409279032 GEVLZGBCRPHZSD-UHFFFAOYSA-N 673.156 4.121 30 40 KIEB CCOC(=O)[C@H](C)Oc1c(Cl)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409286669 ZGMUKKZUKCWTNQ-LBPRGKRZSA-N 551.781 4.496 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c(I)c1 409325024 WAHMEPKWEIOLMA-INIZCTEOSA-N 653.315 4.397 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 409354502 GOYICSOZHCULMC-UHFFFAOYSA-N 506.415 4.440 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(O)c(OC)c1 1531099930 LZZBKBVDAYOPNX-LSHDLFTRSA-N 542.171 4.313 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)O)c(I)c1 1531310341 ZSCAYMVBBPNTNI-BHGWPJFGSA-N 584.208 4.452 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cn(C)c5ccccc45)c(=O)n32)cc1OCC 2121284 CYMHIYAJAKWADA-ASZNLBCTSA-N 557.672 4.254 30 40 KIEB CCOc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OCc1ccccc1C#N 4195833 RQWCRBFKBIUZJJ-NDZAJKAJSA-N 512.618 4.367 30 40 KIEB Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccc(Br)c1 8900276 ZDVYAKYHNRGCRN-NRFANRHFSA-N 511.420 4.244 30 40 KIEB COc1cc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O 19830792 DUPLURQYJYTWEE-VFNWGFHPSA-N 520.420 4.490 30 40 KIEB biogenic COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCc3ccccc3)c(OC)c2)c1 20228302 OLSYCLXLLCCHTP-HHHXNRCGSA-N 516.594 4.423 30 40 KIEB C=CCCCO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 100025229 LVHVFVLYUFCEBW-JABZFZETSA-N 560.599 4.363 30 40 KIEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl 101316105 TVFAYXHTEIACPD-ZKACAFABSA-N 517.829 4.086 30 40 KIEB CC(C)CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)c1 102076836 RPZNIMWUXFOOBV-CJJGVWJISA-N 508.615 4.256 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(C#N)cc4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1 408810263 IMMRRCKMXJNFDL-YVBHXKDBSA-N 583.641 4.397 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OC)c1OCc1cccc(Cl)c1 408958978 XQLJRGPCIFYWSG-DPRDKXMKSA-N 639.105 4.448 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)O)c([N+](=O)[O-])c1 409311469 GNRZULRMTZXYCE-UHFFFAOYSA-N 568.178 4.128 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 408728873 VVJVPRPBAOPRBK-UAMLYEQYSA-N 595.677 4.266 30 40 KIEB COc1cc(/C=C2\S/C(=N/c3ccc4c(c3)OCO4)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCC(=O)O 408844756 PGYXPDHIIKSTIY-PCXVBDBXSA-N 548.529 4.425 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4c(C)[nH]c5ccccc45)c(=O)n32)cc1 408855211 DHTRLBVDQJEAOZ-GTWFGUSFSA-N 513.619 4.153 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 408944595 GVANIYZRQNYMCF-HDGASZAJSA-N 614.011 4.029 30 40 KIEB COc1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(/C=N/N4C(=O)[C@@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)(c4ccccc43)[C@@H]2C1=O 409039797 SEWREQNIDFDOHM-FEIWEBOSSA-N 569.617 4.039 30 40 KIEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(Br)c(OC)c(OC)c2)C1=O 409053527 KQQKXKCGZKSQNC-ATVHPVEESA-N 518.385 4.328 30 40 KIEB C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC 409107180 VNXNJXMJOSUCQS-ZMIGGIFCSA-N 584.525 4.431 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCC(=O)Nc1cccc(F)c1 409404696 LTDYYWLDXHVMSM-PCNTZYQVSA-N 511.937 4.036 30 40 KIEB COC(=O)[C@@H](C)Oc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 1531384979 QGYOHRRMORTEJC-PJAVDKHJSA-N 506.902 4.448 30 40 KIEB CC1=C(C)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)C[C@@H]2C(=O)C(O)=C(C)[C@@H]2[C@H](C)CC=C[C@H]3[C@@H]1O 1775964056 PRTGSLLKDHOTJT-DNWHJGSGSA-N 528.649 4.341 30 40 KIEB biogenic,in-vitro N#Cc1cc2c(cc1NS(=O)(=O)c1cc(C(=O)Nc3ccccc3)ccc1Br)OCO2 1080106 XXVGCTBUWBCIIN-UHFFFAOYSA-N 500.330 4.103 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccc(OC)c(OC)c1 2072990 NEONZPPNJGRPFD-UZTOHYMASA-N 507.583 4.264 30 40 KIEB CCOc1ccc(/C=c2/s/c(=C(/C#N)C(=O)Nc3ccc(Cl)cc3)n(-c3ccccc3)c2=O)cc1 12273831 FJPBFODXOPYTDL-QCKPYFJXSA-N 501.995 4.093 30 40 KIEB CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1 12344013 ZYUZKSIROYUDOT-AREMUKBSSA-N 520.626 4.056 30 40 KIEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 35164160 VWFPNCATTRULQG-XMMPIXPASA-N 500.507 4.377 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC 97969493 NLDMRMHKKNXYDK-PIIWDFAUSA-N 550.652 4.108 30 40 KIEB Cc1c(/C=C2\SC(=S)N(Cc3ccccc3Cl)C2=O)c(N2C[C@H](C)O[C@H](C)C2)n(C)c(=O)c1C#N 100902116 WGZXGIIBLBXDRM-BBANTFMTSA-N 529.087 4.234 30 40 KIEB CCOC(=O)[C@@H]1C(=O)C2=C(c3c(C)nn(C)c3N[C@@H]2c2ccc(N(C)C)cc2)[C@H](C(=O)OCC)[C@H]1c1ccccc1 100998612 YPLDYNWYPGTXBW-HWGYZFRUSA-N 556.663 4.440 30 40 KIEB CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Br)cc2)cc1 102169752 PVRNYPKOKSCDHL-HOGKFDNTSA-N 501.421 4.467 30 40 KIEB COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccco2)cc(Br)c1O 102891151 FUGHCEQJKWFYDR-MRJHHRETSA-N 542.338 4.149 30 40 KIEB Cc1ccc(S(=O)(=O)N/N=C/c2cc(Br)ccc2OS(=O)(=O)c2ccc(C)cc2)cc1 103556584 ULCJCBLAVSLAME-OEAKJJBVSA-N 523.430 4.146 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4c(C)[nH]c5ccccc45)c(=O)n32)cc1 408855213 DHTRLBVDQJEAOZ-SJJVXOANSA-N 513.619 4.153 30 40 KIEB COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2cc(OC)c(OC)c(OC)c2)C4=O)cc1O 1081801629 DIKJKKAXUBBAIO-JDYBYSMLSA-N 504.491 4.484 30 40 KIEB CC(C)(C)c1cc[n+](C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)cc1 2333472 RETGLPFAMWDZTE-UHFFFAOYSA-O 526.432 4.260 30 40 KIEB CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3[C@H]2CC(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)cc1 3233950 OSOIXDWAWDVGAW-AREMUKBSSA-N 581.050 4.030 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@@H]1c1ccc(OC)cc1OC 8415893 NLCKIKGENRBWGE-KWTBFXGESA-N 549.620 4.426 30 40 KIEB Clc1ccc(COc2ccc(/C=N/Nc3nc(N4CCCCC4)nc(N4CCOCC4)n3)cc2)cc1 15011764 CLVMMEKXEBUDKB-MTDXEUNCSA-N 508.026 4.377 30 40 KIEB CC(C)CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)c1 102076853 XGXIROHEAWCJHX-TXTDGAROSA-N 550.652 4.027 30 40 KIEB COc1ccc([C@@H]2N=C(N)N=C(SCC(=O)Nc3ccc(Cc4ccc(NC(=O)CSC5=NC(N)=N[C@@H](c6ccc(OC)c(OC)c6)N5)cc4C#N)c(C#N)c3)N2)cc1OC 150426890 RKUMGIUWKNPNTO-FZNHDDJXSA-N 860.983 4.344 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1 408768820 KOPUAMXWZCQFGW-VVNKCDPRSA-N 599.503 4.143 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(I)c(OCC(=O)O)c(I)c1 408788539 KWTDUWZBNWEQED-GOSISDBHSA-N 657.198 4.101 30 40 KIEB CCOC(=O)COc1ccc(Br)cc1[C@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)c1ccccc12 408795434 LUCBBFBTBONXMN-NRFANRHFSA-N 512.356 4.132 30 40 KIEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc(I)cc1OC 408836709 UNBQHACYMDEAMU-YMSBRDKKSA-N 630.504 4.285 30 40 KIEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1 408886284 JPDYXUXQMAQJAT-FOKLQQMPSA-N 521.349 4.283 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cccc(OCc5ccc(C#N)cc5)c4)c(=O)n32)cc1OCC 408941026 JIVUPZNXDKFVOM-MSXCPPJZSA-N 595.677 4.266 30 40 KIEB CCOc1cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccccc1 408946911 IXMIPSBADSXDHM-ORLHOKKASA-N 618.687 4.185 30 40 KIEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12 409140587 JSPVFTCXQHFNIK-KHIQXRGASA-N 557.581 4.169 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@H](C)C(=O)OC)c([N+](=O)[O-])c1 409327329 SGYCPKAJIRHDTO-GFCCVEGCSA-N 551.781 4.496 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OC)c(Br)c1 1531269861 NQFABCAMZNCSPW-BHGWPJFGSA-N 537.208 4.308 30 40 KIEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc4c3[C@@H](c3cccc(OCC(N)=O)c3)CC(=O)O4)C1=O)cn2C 1547138132 OMBVCKBFHKWSBQ-JRASGKOJSA-N 524.529 4.108 30 40 KIEB Cc1ccc(S(=O)(=O)OCCCN(CCCOS(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 2362804243 BBTHUGAEGQNJMB-UHFFFAOYSA-N 595.761 4.194 30 40 KIEB CN1/C(=C\C(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)C(C)(C)c2ccccc21 18021598 VJVRFQRZHIZLNV-XHPQRKPJSA-N 510.656 4.218 30 40 KIEB COc1cc(/C=N\N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 100301813 DBLWBCVBSZTWIW-WWCHFHAHSA-N 552.381 4.332 30 40 KIEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3cccnc3)cc2)c1 102707949 RWMIEWDBQFDJSX-DFXXOVSGSA-N 527.621 4.113 30 40 KIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1Cl 102860924 FGTSPTGASLJAAB-AYWGPLOBSA-N 502.995 4.129 30 40 KIEB O=C1/C(=N\S(=O)(=O)c2ccccc2)C(N2CCN(C/C=C/c3ccccc3)CC2)=C(O)c2ccccc21 104262062 NOEGNNAMUWDRDV-ODXSWAAMSA-N 513.619 4.270 30 40 KIEB C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 108348237 KZFNTMJENNZIPI-PKNBQFBNSA-N 535.670 4.467 30 40 KIEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)[C@@H](C)CC)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 118918830 VLQKMOAVVQSJIR-WZXGWCQDSA-N 597.797 4.442 30 40 KIEB C=CCOc1c(I)cc(/C=C(\Sc2n[nH]c(CC)n2)C(=O)O)cc1I 408632907 UYYVCBPLKCHABP-WQLSENKSSA-N 583.189 4.359 30 40 KIEB O=C(COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br)Nc1ccc(Cl)cc1 409405928 PLAUBACQLMHGCI-YKTUVVHCSA-N 528.790 4.261 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCn2ccnc2)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C 1547203744 SBJORMGERFTVCQ-OERWEXPNSA-N 624.046 4.008 30 40 KIEB biogenic CC(C)CCN(CCC(C)C)C(=O)C[N+]12CC[N+](CC(=O)N(CCC(C)C)CCC(C)C)(CC1)CC2 13131532 RNYLDDRTTCIBHA-UHFFFAOYSA-N 508.836 4.489 30 40 KIEB C[C@H]1CCc2c(sc(NC(=O)COC(=O)CCCN3C(=O)c4cccc5cccc(c45)C3=O)c2C#N)C1 25392560 BNCNWGDJHHSOGZ-INIZCTEOSA-N 515.591 4.456 30 40 KIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccc(Br)c1 53319340 AFERGAPAEDLJJZ-JOCHJYFZSA-N 546.462 4.491 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccc(OCC#N)c(OCC)c4)c(=O)n32)cc1OCC 101310653 XXESSNTUCIZZCP-NNAGEYCMSA-N 603.697 4.063 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C 102499470 NWISHAYLPRNDOM-GHNGSUTGSA-N 511.487 4.302 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(OC)c1OCC(=O)O 103794739 XIYLEXKEQMLXDJ-OVCLIPMQSA-N 521.378 4.025 30 40 KIEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(I)c1OCC(=O)Nc1ccccc1 409090943 RUAVPCHAORDTHB-WYMPLXKRSA-N 547.309 4.067 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(N)=O)c(OC)c1 409325729 AFKLFLGPUFDUEZ-GFCCVEGCSA-N 566.250 4.190 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCC(=O)Nc1ccccc1C 409408603 YSWRHACANBAZKI-BYIOMEFUSA-N 507.974 4.206 30 40 KIEB Cc1sc(-c2ccccc2)nc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccs1 8827514 JNLYWGXMCHJULL-QFIPXVFZSA-N 509.653 4.481 30 40 KIEB COc1ccc(Nc2nc(N/N=C/c3cccc(OC)c3O)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1 12370937 CLZBFDIXUBQCDV-AFUMVMLFSA-N 502.491 4.436 30 40 KIEB C/C(=C\c1csc(C)n1)[C@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 44963255 QXRSDHAAWVKZLJ-MPWNGJGVSA-N 507.693 4.478 30 40 KIEB in-vitro COc1ccc(NC(=O)C[C@H]2S/C(=N\S(=O)(=O)c3ccc(C)cc3)N(c3ccccc3)C2=O)cc1 100918727 MINCAPYYYLZMMK-MCMRFMRISA-N 509.609 4.226 30 40 KIEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccc(O)cc3)cc2)c1 102710654 WQNZSQNQTOGPIU-DFXXOVSGSA-N 528.605 4.034 30 40 KIEB COc1cc([C@@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCN(C)C)ccc1O 102711492 HIXCQQXXOCISKM-UUALVTFQSA-N 516.594 4.272 30 40 KIEB Oc1ccc(Br)cc1/C=N/N=c1\[nH][nH]/c(=N/N=C/c2cc(Br)ccc2O)c2ccccc12 1680505 FAWNYOZYTXLRLT-KOZSXFMUSA-N 556.218 4.302 30 40 KIEB N#Cc1c(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)sc2c1CCCC2 8450135 LKQONLFWPDCWFR-UHFFFAOYSA-N 506.653 4.262 30 40 KIEB N#C/C(C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)=c1\s/c(=C\c2ccc([N+](=O)[O-])cc2)c(=O)n1Cc1ccccc1 97981770 NIMZUTCUTKBIGG-OGTMMPSQSA-N 641.753 4.303 30 40 KIEB CN1C(=O)C(=Cc2cc(Br)c(OCc3ccccc3C#N)c(I)c2)C(=O)N(C)C1=S 103856336 IVZMDDVFBQLBHG-UHFFFAOYSA-N 596.244 4.103 30 40 KIEB CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/[C@H]3CSc4[nH]c(=O)sc4[C@H]3c3ccc(OC)cc3)NC2=O)cc1 245242083 YPDKXOWRLACQJR-MGUXCRLFSA-N 625.754 4.078 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccc(C#N)cc3)c(=O)n2[C@@H]1c1ccc(F)cc1 408800605 NXDFYKLKWZSYKK-PRLWALMFSA-N 553.615 4.388 30 40 KIEB C#CCOc1c(I)cc(I)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(F)cc1)C(C(=O)OCC)=C(C)N=2 408803120 LKMXYFKCLOEIER-ZRELAVNMSA-N 728.321 4.159 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 408949044 LHDIUWJLULCNTM-RBUGYMAESA-N 698.527 4.457 30 40 KIEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(OC)c(OCC(=O)O)cc2Br)C1=O 409007755 REJYMZQGYJOTKS-GRSHGNNSSA-N 576.421 4.091 30 40 KIEB COC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409279200 HVMMLZSWDMTRKG-AWEZNQCLSA-N 546.418 4.296 30 40 KIEB CCOC(=O)COc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 1531385298 FDRSXXPGYWUBIU-MZJWZYIUSA-N 506.902 4.449 30 40 KIEB COc1cc(/C=c2/sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc24)C(C(C)=O)=C(C)N=3)c(Br)cc1O 8425889 NQHFHSUNGZQBCB-SDICAMPMSA-N 579.472 4.463 30 40 KIEB Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc(Br)c1 95481561 JIAIRQNLHPBWQF-QFIPXVFZSA-N 520.387 4.270 30 40 KIEB CCOC(=O)c1c(CN2CCN(CC#N)CC2)n(-c2ccccc2)c2cc(Br)c(OC(C)=O)cc12 97952581 MVGXFVITUMDGKC-UHFFFAOYSA-N 539.430 4.136 30 40 KIEB O=C(COc1ccc([N+](=O)[O-])cc1)N1N=C(c2ccccc2)C[C@]1(O)C(F)(F)C(F)(F)C(F)(F)F 408564365 ZICPMUFHBBYTBL-KRWDZBQOSA-N 509.334 4.132 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@H]1c1ccc(F)cc1 408813753 OUZSJECIHIAPSA-FUFNRSNVSA-N 553.615 4.388 30 40 KIEB CC12c3ccccc3C(C=O)(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3I)C(=O)[C@@H]12 408876671 QUTCHAZTURTGIF-UXJBYQTMSA-N 519.338 4.215 30 40 KIEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)cc1O[C@@H](C)C(=O)OC 409305914 OPUMBKIGICCHEH-LBPRGKRZSA-N 567.234 4.451 30 40 KIEB O=C(COc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Cl)Nc1ccc(F)cc1 409365478 ZWQNRJKFDXPZLA-UHFFFAOYSA-N 501.301 4.448 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)C(=O)OC)c([N+](=O)[O-])c1 1531337235 NUKJTBBPNCKIAY-UVCWBVMTSA-N 531.363 4.403 30 40 KIEB COC(=O)COc1cc(Br)c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 1531382624 CGOGCHIHOMRWGZ-MZJWZYIUSA-N 522.355 4.269 30 40 KIEB COc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 8384834 AIXGGPFVTJBCEP-VUTHCHCSSA-N 560.615 4.434 30 40 KIEB C=CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 8438338 MWVQAZCJDLVLHI-ZMIGGIFCSA-N 569.079 4.424 30 40 KIEB CSCC[C@@H](NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 59485546 VFSWERFCRWAENE-HTLPYDARSA-N 506.709 4.395 30 40 KIEB COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc(Br)c1O 97953916 JMESYVNMCQAWQL-FPTDNZKUSA-N 545.430 4.017 30 40 KIEB C=C(C)CN1C(=O)[C@]2(N[C@@H](Cc3ccccc3)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]32)c2ccccc21 100162645 HTPUQDFPACVWLH-OWLPFRGLSA-N 512.009 4.478 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(OC)cc2)nc1C 102489526 IUXNDLCQGXPUQQ-NHFXJNLRSA-N 508.552 4.190 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl 245318972 YLLJLCPFKOEIGM-JNJCHWLFSA-N 550.102 4.077 30 40 KIEB C#CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)cc1OC 408899699 PYJSHMDPEFWGRW-DHDCSXOGSA-N 503.736 4.098 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OCc2ccc(Cl)cc2)c1 408944964 HAFLMJWQBNEGEG-KKPDBWAYSA-N 609.079 4.440 30 40 KIEB CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OCC 409294033 NATQVEYNDCKIGS-HNNXBMFYSA-N 516.392 4.333 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1ccc(Br)s1)C2=O 604405234 XVJRHKVMDYKHNK-DLWYFESISA-N 648.919 4.013 30 40 KIEB biogenic CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1 1531339549 XQUCNTYZHFWHCR-JBCPZZPVSA-N 651.312 4.463 30 40 KIEB CN(C)c1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 6135986 ORRBHGSMLNFUTB-QFIPXVFZSA-N 509.404 4.380 30 40 KIEB C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1C 33431452 LCGMMMVGFHBXKW-UHFFFAOYSA-N 500.024 4.138 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 101311544 JVVJQPNFZFQHEU-PUBMHDCRSA-N 583.654 4.443 30 40 KIEB C=CCSc1nnc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)s1 225537814 LSQRYKYXOKCVTC-UHFFFAOYSA-N 550.684 4.066 30 40 KIEB C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(F)cc3)c(OCC)c2)C(=O)NC1=S 408901880 IGVKWAFWMABFBH-LICLKQGHSA-N 519.392 4.379 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12 408944610 GVWLWZGYAXHIJH-ZOCCIZMCSA-N 642.669 4.118 30 40 KIEB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(I)c1OCc1ccccc1C#N 409217113 RTXZEDFSJZYEJK-SSDVNMTOSA-N 626.382 4.421 30 40 KIEB COC(=O)[C@H](C)Oc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409281566 DXTBHZHTAKXUAC-ZDUSSCGKSA-N 517.336 4.013 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC)c(OC)c1 409325288 XTDFQAJQTLTPPH-AWEZNQCLSA-N 502.365 4.115 30 40 KIEB CCOc1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)N1CCOCC1 1531249386 ACBNVVBZRFKZHG-IUUQDGFPSA-N 571.472 4.191 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc(OC)c1OCC(=O)O 1531249423 IIBZOYWNUHIZSB-YSURURNPSA-N 553.207 4.228 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1nc(N)nc(O)c1[C@H]3c1ccc(F)c(F)c1)C2=O 1547138308 GXXIUCTZPXYYTH-OVJXPTICSA-N 570.936 4.148 30 40 KIEB COc1ccc(NC(=O)C[C@@H]2S/C(=N/S(=O)(=O)c3ccc(C)cc3)N(c3ccccc3)C2=O)cc1 12042557 MINCAPYYYLZMMK-GOTSBPSXSA-N 509.609 4.226 30 40 KIEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)cc1OCC 20392353 MDAZKLGWCJBRDI-WXTAPIANSA-N 508.615 4.337 30 40 KIEB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3[C@H]3C=C(C(=O)c4ccccc4)C=CN23)cc1 33900145 OAETZNRMJJHRAN-GCFVYEKYSA-N 518.569 4.382 30 40 KIEB CCOc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)cc(Br)c1OCc1ccc(Cl)cc1 97959467 IKBGYZKBURKAPP-VVGLJFDHSA-N 540.823 4.476 30 40 KIEB CCOc1cc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)ccc1O 102486354 GXBSZLRGHLYGGL-MRJHHRETSA-N 538.578 4.286 30 40 KIEB Cc1ccc(S(=O)(=O)OC[C@H]2[C@@H]3C=C[C@@H]([C@H]4C=C[C@H]34)[C@H]2COS(=O)(=O)c2ccc(C)cc2)cc1 104151309 JWRYZBIHAGRYPJ-HILHYHTASA-N 500.638 4.265 30 40 KIEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC 108314420 BEFZMNWLXSLTRZ-SUAMDDGLSA-N 611.116 4.268 30 40 KIEB C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCC(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 118919008 FTXHWZOITXPDDF-CUBHFADSSA-N 618.775 4.482 30 40 KIEB C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C/C(=N/OCC(=O)NCC(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]34C)[C@@H]1CC[C@H]2O 118934115 YDSNQFWQNLJZJS-PJNKQVRVSA-N 606.764 4.172 30 40 KIEB C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OC)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409080319 NAEGIZQAMCOHOW-UHFFFAOYSA-N 507.446 4.057 30 40 KIEB COc1cc(/C=N\N2C(=O)CSC2=S)ccc1OCC(=O)Nc1cc(C)c(C)cc1Br 409338276 HAODPUBEAFXCDC-AQHIEDMUSA-N 522.446 4.286 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OC(C)=O)c([N+](=O)[O-])c1 1531310419 UISXZDWGMAVCKD-AUEPDCJTSA-N 507.728 4.481 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCc2nc(Br)n[nH]2)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C 1547206000 XIDMNJAYZASKSV-WGUCQXFTSA-N 689.903 4.192 30 40 KIEB biogenic O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Br)cc3[N+](=O)[O-])C(=O)[C@H]12 8425999 NDQQSCCFGCDACC-LQDNNDEMSA-N 503.308 4.107 30 40 KIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cc(Br)c(O)c(OC)c1 53319359 UGNFZDYEZCLHJT-NPMXOYFQSA-N 559.457 4.407 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)nnc1C1CCCCC1 96021914 YLPGGUGZTRJINM-UHFFFAOYSA-N 541.703 4.450 30 40 KIEB C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)ccc1Cl 103020168 RWLJZNGDJDMOIQ-UHFFFAOYSA-N 564.085 4.233 30 40 KIEB C#CCOc1c(I)cc(/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1OC 105980699 BBBLTSKCCRPDTB-WQRHYEAKSA-N 550.330 4.457 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)c(OCC(=O)O)c(I)c1 408792806 CPLDTWNPLXMBAZ-SFHVURJKSA-N 610.198 4.259 30 40 KIEB C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c1 408952088 VIDIHSLVWCHMNU-CZLAYTOTSA-N 549.652 4.285 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)c(OCc2ccc(C#N)cc2)c([N+](=O)[O-])c1 408956563 RMCDDFVUILQTFT-MLRYTHHKSA-N 723.537 4.328 30 40 KIEB C[C@@H](Oc1ccc([N+](=O)[O-])cc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O)C(=O)O 409287529 WEFFDYIONNSQOI-GFCCVEGCSA-N 517.336 4.099 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(OCC(N)=O)cc2)c1C 409317368 PZEHZDVKWRRPGA-UHFFFAOYSA-N 536.430 4.265 30 40 KIEB CCOc1cc(/C=N/NC(=N)c2nonc2N)cc(Br)c1OCc1cccc2ccccc12 2202037 TVXDYAQKPKQXHU-KKMKTNMSSA-N 509.364 4.494 30 40 KIEB C/C(=N/Nc1ncc(C(F)(F)F)cc1Cl)C1=NO[C@@H]2C(=O)N(N(C)c3ncc(C(F)(F)F)cc3Cl)C(=O)[C@@H]12 12350207 GOIUNOMWUXHYAA-UVZNOUFUSA-N 584.264 4.400 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(C)cc2)nc1C 16741450 QFRMLGGRUKNKLW-FQEVSTJZSA-N 506.536 4.101 30 40 KIEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(Br)cc2)cc(OC)c1OC 18198140 IDHCCDHASCYBAY-JLCFBVMHSA-N 511.376 4.482 30 40 KIEB CCN(CC)C(=O)[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC[C@@H](C(=O)N(CC)CC)C2)C1 253571860 PLYVODLVDXYNDX-OENKBKBGSA-N 714.846 4.303 30 40 KIEB C#CCOc1c(I)cc([C@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC 408843038 QBFAZVNSXRNGMD-NRFANRHFSA-N 555.368 4.443 30 40 KIEB C#CCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1OC 408869106 QSRJEGFNNRTPHZ-WQRHYEAKSA-N 566.348 4.126 30 40 KIEB COc1cc(/C=N\c2ccccc2I)cc(I)c1OCC(=O)O 408904536 LCBMFODPTDHFNZ-UWVJOHFNSA-N 537.091 4.118 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OC 409150611 CMWHWTFESIDIRV-UNOMPAQXSA-N 515.385 4.453 30 40 KIEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Br)c(OCc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1 409346715 PJQGMWRIJHDXCS-UHFFFAOYSA-N 540.286 4.142 30 40 KIEB COc1ccc2c(CCN/C(=N\C(=O)COc3ccc(Cl)cc3)Nc3nc(C)cc(C)n3)c[nH]c2c1 8758474 KOWPSKIBQUKQSP-UHFFFAOYSA-N 506.994 4.443 30 40 KIEB CCOc1cc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)ccc1O 97952566 RIPRLRGMVWHSCH-HXUWFJFHSA-N 524.551 4.134 30 40 KIEB C/C(=N/Nc1ncc(C(F)(F)F)cc1Cl)C1=NO[C@H]2C(=O)N(N(C)c3ncc(C(F)(F)F)cc3Cl)C(=O)[C@H]12 100333384 GOIUNOMWUXHYAA-OAEMJLFFSA-N 584.264 4.400 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(OC)c1OC 100575902 IOLNUWZGAJNUSU-UZTOHYMASA-N 537.609 4.272 30 40 KIEB CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC 102877874 NYAJGJMJGMVXLI-ZHJYXLETSA-N 564.679 4.342 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)c(Cl)c2)c(C)c1 102878135 OEQNIKLXCCODJY-AYWGPLOBSA-N 519.425 4.454 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@H]1c1cccc(OC)c1 105517572 NFTFNXBNSMQWAT-KAEGSSFASA-N 595.677 4.266 30 40 KIEB COc1ccc(-c2nnc(S)n2N=Cc2cc(I)cc(I)c2O)cc1 253616994 OZGMCHVCYDDODZ-UHFFFAOYSA-N 578.173 4.039 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br 408767333 FTIYUXXNOKTJOY-QJWUKVPRSA-N 754.397 4.094 30 40 KIEB Cc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(/C=N/N5C(=O)[C@@H]6[C@H]7C=C[C@@H](C7)[C@H]6C5=O)(c5ccccc54)[C@@H]3C2=O)cc1 408866009 CZXMZHCKFKUYCN-ZSTHGUTDSA-N 553.618 4.339 30 40 KIEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 408873863 WKFRYXPXNQEKCN-CEJHTZEMSA-N 587.370 4.318 30 40 KIEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OCC 408911330 KBLUQGKBHLONPP-YMWOEAMWSA-N 570.692 4.408 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 408959382 ZLZXXMHLUZCDFW-GIPYVQTOSA-N 614.011 4.029 30 40 KIEB C#CCN1C(=O)S/C(=C\c2cc(C)n(-c3ccc(N4CCOCC4)c(Br)c3)c2C)C1=O 409129735 LZDVAFJKCNGTIR-BKUYFWCQSA-N 500.418 4.363 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@@H](C)C(=O)O)cc1Br 409276581 SZZSJEWTIHIEDP-NSHDSACASA-N 553.207 4.227 30 40 KIEB COC(=O)COc1c(OC)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409300497 XACHSNNOOUPJED-UHFFFAOYSA-N 558.503 4.169 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OC(C)=O)c([N+](=O)[O-])c1 409316585 YTTXXTXRLDCIAS-UHFFFAOYSA-N 517.336 4.226 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccccc2F)nc1C 9360299 YALIRJUANGTEOQ-ODXCJYRJSA-N 508.527 4.484 30 40 KIEB COC(=O)c1ccc(COc2ccccc2/C=N/N2C(=O)N[C@@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1 97980934 OHHZZZUWAVOWNY-RMTFRRHQSA-N 523.492 4.455 30 40 KIEB Cc1cc(C)nc(N/C(=N\C(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)Nc2ccccc2F)n1 100120154 VDWHKJGOAVYBHA-WRALFONMSA-N 542.615 4.426 30 40 KIEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2cccc(Br)c2)cc(OC)c1OC 102054638 OCXXRSNQSSSOSJ-ZSEKCTLFSA-N 526.391 4.064 30 40 KIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OCC)c(OC)c2)cc1 102508238 NYXPGNOCFRULHB-NPJIAGGLSA-N 505.571 4.201 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2ccccc2OC)nc1C 102931529 PEEOIZKEBTWFOR-NHFXJNLRSA-N 508.552 4.190 30 40 KIEB O=c1oc2ccccc2cc1-c1nn(-c2ccccc2)cc1/C=N/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-] 102983741 KEAJXEQBLKCWEM-UXHLAJHPSA-N 600.613 4.021 30 40 KIEB CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc(Br)c1OCC#N 408793045 CUDPCBBMMQLKON-HXUWFJFHSA-N 509.356 4.492 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(I)c(OC)c(OC)c1 408847195 ZZOJJPIASQTJIX-IBGZPJMESA-N 531.346 4.440 30 40 KIEB C=CCc1cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccc([N+](=O)[O-])cc1 408944512 GQXOAWJATOZDJV-IOGMQTGMSA-N 659.696 4.423 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2ccc(Br)cc2)o1 408958971 XPWDYGVQVFQBBQ-BTPASDPISA-N 613.465 4.230 30 40 KIEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)O)c([N+](=O)[O-])c1 409306284 PTRPAYJYEFSKJF-UHFFFAOYSA-N 523.727 4.190 30 40 KIEB O=C(C[C@H]1S/C(=N\CCc2ccccc2)N(CCc2ccccc2)C1=O)Nc1ccc(C(=O)O)cc1 9287850 XHHUILIQJDYPPG-CFZMGFRKSA-N 501.608 4.499 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)cc(OC)c1OCc1ccccc1C#N 408959244 YWOFEPJFXIECKZ-RIIXYJQGSA-N 755.566 4.271 30 40 KIEB C=CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OCC 409034209 MSXGZGSCELAJAP-FVIVVMBBSA-N 539.053 4.415 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1Br 409056095 KRVNUSFYDMBOIY-MHWRWJLKSA-N 548.187 4.289 30 40 KIEB C#CCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)cc1I 409204158 CLLBROGXWSYMEF-NVNXTCNLSA-N 625.222 4.143 30 40 KIEB COC(=O)COc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC 409302662 DQHHAQUDCOTKKP-UHFFFAOYSA-N 522.783 4.378 30 40 KIEB COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OC(C)=O 409306583 QDMYFTFTKXGQDT-UHFFFAOYSA-N 517.336 4.181 30 40 KIEB CO[C@H]1C=CC=CC=CC[C@H](OC(=O)[C@@H](C)NC(=O)C2CCCCC2)[C@H](C)[C@@H](O)C(C)=CCCC2=CC(=O)C=C(NC(=O)C1)C2=O 936069980 WWUVMHRJRCRFSL-HIARRLOBSA-N 636.786 4.262 30 40 KIEB biogenic,in-vitro CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C 9008341 JEHXPNARCGCKAQ-SFHVURJKSA-N 511.487 4.458 30 40 KIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@]23C(=O)N(CCC)c2ccccc23)cc1C 9557643 ATBMQFJHUCRREX-DFXYEROKSA-N 516.594 4.228 30 40 KIEB CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2cc(Br)c(O)c(Br)c2)n1 104230522 PODNZWXGZXABGE-FOKLQQMPSA-N 521.217 4.226 30 40 KIEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1OC 109827964 ZEEPGFJPHPIFTO-CSJROMOCSA-N 548.661 4.159 30 40 KIEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 118917693 BKHSYWHGMBELFG-XRYJUFSNSA-N 597.797 4.442 30 40 KIEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc(I)cc1OC 408836708 UNBQHACYMDEAMU-IGSWSUAKSA-N 630.504 4.285 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC#N)c(Br)c3)c(=O)n2[C@H]1c1ccc(C)cc1 408837127 ZBKQADSSIGLWAV-IMEWXKHHSA-N 586.895 4.425 30 40 KIEB C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1cccc(OC)c1)C(C(=O)OCC)=C(CCC)N=2 408926909 VACKLPHZNZKIDJ-FCYPAOMHSA-N 595.515 4.362 30 40 KIEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(I)c(OCC(=O)O)c(OCC)c3)S2)cc1 408951389 IZNNJYOCBHBHQP-WOJGMQOQSA-N 568.389 4.444 30 40 KIEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Br)c1OCc1ccc(C(=O)O)cc1 409097887 MUWDGKPQIMMNPN-BHGWPJFGSA-N 501.293 4.484 30 40 KIEB NC(=O)COc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409285257 XBEVOWCBUPWJRH-UHFFFAOYSA-N 517.885 4.118 30 40 KIEB COc1ccc(OC)c(NC(=O)C[C@@H]2S/C(=N/c3ccc(Cl)cc3)N(C[C@H]3CCCO3)C2=O)c1 15910788 HFEAFNNEIPBDFK-MMOPGJHNSA-N 504.008 4.497 30 40 KIEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Br)c2)c1C 53290522 GJRVLYFNQZRLKL-NRFANRHFSA-N 532.435 4.101 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC 97953942 WBOYXRTXDCQNFP-SANMLTNESA-N 533.581 4.120 30 40 KIEB CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCCC(C)C 97967413 VLQWLRMNXQNCBT-GDLZYMKVSA-N 580.678 4.192 30 40 KIEB COc1ccc(-c2csc(C3=C(N)N(c4cc(S(=O)(=O)c5ccccc5)ccc4OC)CC3=O)n2)cc1OC 102230525 OAGXFQSUGWVTPM-UHFFFAOYSA-N 563.657 4.385 30 40 KIEB CCOc1cc(/C=N\N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccc(C#N)cc1 408955831 QWXHUPGELQYNRS-MHZVEPBHSA-N 643.697 4.056 30 40 KIEB CCOC(=O)[C@@H](C)Oc1c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409299335 SDBQEBUBVVJEAJ-GFCCVEGCSA-N 551.781 4.496 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCC(=O)O 409307564 UATZYPAJASQNDE-UHFFFAOYSA-N 543.599 4.483 30 40 KIEB COc1ccc(CNC(=O)c2c(N)n(/N=C/c3cc(OC)c(OC)c(OC)c3)c3nc4ccccc4nc23)cc1 2246868 SOLFBRYVOYYYDL-KPGMTVGESA-N 540.580 4.013 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)cc1OC 4638459 CJBSGIZFQULTOO-ZDJNHPEVSA-N 549.620 4.426 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 20391362 GSTMWFDDVVPFDT-AREMUKBSSA-N 508.615 4.031 30 40 KIEB Brc1cccc(Nc2nc(N/N=C\c3cccc(I)c3)nc(N3CCOCC3)n2)c1 100028379 FENVYQDDLSMESQ-QRVIBDJDSA-N 580.228 4.265 30 40 KIEB C=CCn1c(=O)/c(=C2/Sc3ccc(OC)cc3N2CC)s/c1=C1/C(=O)N(c2ccccc2)N=C1Nc1ccccc1 100500066 QQJLSSMDMZFXCN-BENVAKDZSA-N 581.723 4.425 30 40 KIEB CCCCCCCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N([C@H]2CCS(=O)(=O)C2)C1=O 101020964 IRHREYAEEWTQOP-BAOGPQIGSA-N 548.756 4.164 30 40 KIEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1Br 408727104 PVOFWHAPMSPWRZ-UBXANZILSA-N 545.480 4.187 30 40 KIEB CCOc1c(I)cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC 408794571 IYWCSIVDPHZNNS-IBGZPJMESA-N 531.346 4.440 30 40 KIEB COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(I)c1OC(=O)c1ccccc1 408881962 NDJOWINRHUSWHN-ZVHZXABRSA-N 550.374 4.140 30 40 KIEB Cc1cc(Br)c(N=c2nc(N/N=C\c3cc(Cl)ccc3O)[nH]c(N3CCOCC3)n2)cc1Cl 408974991 IHTZMEZSPIRFBY-GATIEOLUSA-N 553.248 4.403 30 40 KIEB C=CCOc1c(OC)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)c1Br 409398629 FFMXFVUIYCXELF-JYRVWZFOSA-N 570.190 4.258 30 40 KIEB O=C1O[C@H](c2ccnc(NS(=O)(=O)c3ccc(NC=C4C(=O)c5ccccc5C4=O)cc3)n2)Cc2ccccc21 8695390 VCMRIZVVXXBTEU-VWLOTQADSA-N 552.568 4.107 30 40 KIEB CCN(CC)c1nc(NCc2ccccc2)nc(N/N=C/c2ccccc2I)n1 8766945 WZSPDOIFVNNOJM-BUVRLJJBSA-N 501.376 4.381 30 40 KIEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc([N+](=O)[O-])c1 102926996 MBDLTFFHSFKEFT-TXTDGAROSA-N 557.603 4.236 30 40 KIEB CN1C[C@H](c2cc(Br)ccc2OCc2ccccc2C#N)[C@@H]([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 408566111 MUGDEWJMYDYACP-ZOSUSCCZSA-N 533.382 4.422 30 40 KIEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OS(=O)(=O)c4ccc(NC(C)=O)cc4)cc3)S2)cc1 408891567 SNFPMGVALBRNPA-HAHDFKILSA-N 523.592 4.313 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccccc3C#N)c(=O)n2[C@H]1c1cccc(OC)c1 408927847 SFEXWWPVIVRCRQ-PKYOQBLNSA-N 565.651 4.258 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc(C(=O)O)cc2)c(I)c1 408958286 VKULYRFODXAAJU-RMTYXQARSA-N 744.539 4.089 30 40 KIEB C=CCOc1c(I)cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OCC 409104156 FGQJEBPGVXGXPX-XDHOZWIPSA-N 561.376 4.095 30 40 KIEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)O)c(I)c2)C1=O 409173096 JLEMLHDKSSTFAZ-FRKPEAEDSA-N 646.200 4.467 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409361584 UBBJUNRGMQWSSZ-QFIPXVFZSA-N 507.616 4.109 30 40 KIEB CCOC(=O)COc1c(OC)cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531227138 UEDXZZMOBJMBKG-SVLFYUKMSA-N 561.389 4.413 30 40 KIEB CCOc1cc(Br)c(N2/C(=N\C(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OCC 101311319 RKKRWCVJRBIGPZ-AHWFLYHDSA-N 583.526 4.099 30 40 KIEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl 101316055 AOTMBIZSQATWAM-JLBSRVSVSA-N 550.283 4.436 30 40 KIEB Cc1ccc(S(=O)(=O)N/N=C2/C(=O)N(Cc3ccc(F)cc3)c3ccc(Br)cc32)cc1 102457056 RQUMAUFOLPKQMK-NJNXFGOHSA-N 502.365 4.126 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCc3ccc(C#N)cc3)c(=O)n2[C@H]1c1cccs1 408769766 OOXJYEMEBZYQLH-RISWYLRJSA-N 571.680 4.319 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCC#N 408779943 OEUQMKBQVNCBAA-GZTJUZNOSA-N 500.736 4.400 30 40 KIEB C=CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 408830276 NVCXCDRIXSVMEF-NLZIUFDSSA-N 539.053 4.334 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2cccc(Br)c2)o1 408939809 BQRYICVZEVXYCR-AGISTJLNSA-N 613.465 4.230 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2ccc(C)c(C)c2)c1C 408945514 HQZPDZPQUMQDFJ-URYXAQPSSA-N 589.693 4.231 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(I)c1 408959493 ZXDIUPDBNLDGKN-RBUGYMAESA-N 745.527 4.299 30 40 KIEB CCOc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc(I)c1OC(C)=O 409032391 IVRSACJVRGSCQX-TXNBCWFRSA-N 516.151 4.329 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(Br)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 409038142 UUQGDVFGAKBWLW-QARYAGPDSA-N 626.529 4.259 30 40 KIEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1 409041744 VMDPKGZHDHXQNW-ASSGYOTOSA-N 518.635 4.150 30 40 KIEB C=CCN1C(=O)N/C(=C/c2cc(I)cc(I)c2OCc2ccccc2C#N)C1=O 409126170 OAQFQGNUQLIYFU-GIJQJNRQSA-N 611.177 4.425 30 40 KIEB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cn(Cc3ccccc3C#N)c3ccccc23)C1=O 409237778 LUGFKUJDITVGGK-ZVHZXABRSA-N 505.534 4.101 30 40 KIEB NC(=O)COc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1I 409286368 YLVOOJWLTBJYOG-UHFFFAOYSA-N 592.315 4.433 30 40 KIEB CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Br 409287170 SQEIABZHAYBTEJ-LBPRGKRZSA-N 537.208 4.443 30 40 KIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)O)c(Br)c1 409293190 XEQHKSMIQLOPLM-UHFFFAOYSA-N 574.023 4.338 30 40 KIEB Cc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)n1-c1ccc(OCC(=O)Nc2ccccc2)cc1 409406660 KQEZGFVKLUPKKD-XQOBHTRLSA-N 508.578 4.253 30 40 KIEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCc1ccccc1C#N 409406988 RWNRGYWHWREJBH-NONVMONDSA-N 506.356 4.049 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1ccc(OC)c3ccccc13)C2=O 524731837 MDDPQXKWAUJKJF-TXQROXLESA-N 644.080 4.351 30 40 KIEB biogenic Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(OCc3ccccc3)c2)o1 16735242 GFNJXRHXAALFQQ-HHHXNRCGSA-N 516.594 4.468 30 40 KIEB CCOCCCn1/c(=N\C(=O)c2ccc(Cl)cc2Cl)c(C#N)cc2c(=O)n3cccc(C)c3nc21 101112564 KHHNRMXZXSCOET-SWKFRHMKSA-N 510.381 4.304 30 40 KIEB C/C(=N/NS(=O)(=O)c1ccc(C)cc1)[C@@H](CN1CCOCC1)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 104295711 ILJMWWAUQNNSAA-OVCSRWGUSA-N 575.687 4.242 30 40 KIEB C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O 110309377 RUARXZQLNBHZGQ-FUFNRSNVSA-N 592.714 4.427 30 40 KIEB C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1ccccc1OC(C)C)C(C(=O)OCC)=C(C)N=2 111495663 YDMIOOHKRKAWJP-GTWFGUSFSA-N 595.515 4.360 30 40 KIEB Cc1ccc(S(=O)(=O)OC[C@@H]2OCO[C@@H](COS(=O)(=O)c3ccc(C)cc3)[C@@H](OS(=O)(=O)c3ccc(C)cc3)[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1 150387246 CUTZJBATQQWHOW-AYXCPNKJSA-N 810.943 4.321 30 40 KIEB C#CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC 408781319 CBYBCXFFUWHQFF-MHWRWJLKSA-N 503.736 4.180 30 40 KIEB CCOC(=O)COc1ccc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc1Br 408930029 RBPRGOXTDSCPED-YEVPVSBLSA-N 560.470 4.461 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(OCc2ccc3c(c2)OCO3)c(OC)c1 408949655 LRVRWFQJFRRRML-ZWHTZAHPSA-N 774.565 4.128 30 40 KIEB C#CCOc1c(I)cc(/C=N/n2c(S)nnc2-c2ccccc2)cc1OCC 409059469 RLKVFCIMBGFCBE-LPYMAVHISA-N 504.353 4.131 30 40 KIEB C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OC)cc1)C(C(=O)Nc1ccccc1)=C(C)N=2 409093473 ZQUXLHSGHSZVQV-QWYUUOJISA-N 537.641 4.447 30 40 KIEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)Nc1ccccc1 409291714 BPDUUPCOCFXPJW-UHFFFAOYSA-N 551.397 4.384 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)OCC)c([N+](=O)[O-])c1 409320569 DJYNHXYUTXNTJV-CQSZACIVSA-N 531.363 4.232 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O[C@@H](C)C(=O)OC 409334607 UISBPKWCGULSHA-KGLIPLIRSA-N 531.363 4.403 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(N)=O)c([N+](=O)[O-])c1 1531275602 RUYROTKREDTORE-ABBGQUIISA-N 581.221 4.090 30 40 KIEB C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)N[C@H](Cc5ccccc5)C(=O)O)CC[C@@]43C)[C@H]1CC[C@@H]2O 1614467842 JLGXRFMSQCSQOK-IELMABCISA-N 508.659 4.495 30 40 KIEB N#Cc1ccccc1S(=O)(=O)N1C[C@@H]2C[C@H](C1)c1c(-c3ccc(OC(F)(F)F)cc3)ccc(=O)n1C2 4237458 IYXCWFDAKDQEPW-QFBILLFUSA-N 515.513 4.094 30 40 KIEB biogenic,in-vitro COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc24)C(C(C)=O)=C(C)N=3)c(Br)cc1O 8425887 NQHFHSUNGZQBCB-KGMZJGMTSA-N 579.472 4.463 30 40 KIEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccc(Cl)cc3)oc12 8817841 WOFNMLPETZUGMU-HSZRJFAPSA-N 510.974 4.395 30 40 KIEB S=C(NCCCN1CCOCC1)N/N=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 12634640 QUKNMKHMMSOHDK-NJZRLIGZSA-N 518.683 4.365 30 40 KIEB C=CCOc1ccc(/C=c2/s/c(=C(/C#N)C(=O)Nc3ccc(C)cc3)n(-c3ccc(C)cc3)c2=O)cc1 13511620 FAELXCUFUCIZSR-QXRZBDJUSA-N 507.615 4.222 30 40 KIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1 20057821 PQFSZNXMBAPVSV-JOCHJYFZSA-N 502.995 4.286 30 40 KIEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1OCC 20266219 NHQYGIKTKYLDDD-AREMUKBSSA-N 524.614 4.175 30 40 KIEB C=CCOC(=O)C1=C(NCCc2ccc(OC)c(OC)c2)C[C@@](C)(O)[C@@H](C(=O)OCC=C)[C@@H]1c1ccccc1 36553465 AGRGVNONJPJBBF-GGKDAACMSA-N 535.637 4.103 30 40 KIEB O=C(C1=C[C@@H]2[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 103549956 VUSMFJZPRSWYPA-NNTQFHGGSA-N 566.997 4.489 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)OCC)c(OCC)c4)c(=O)n32)cc1OCC 150421239 PNKRRIKGUGFYQF-CTHKJOMYSA-N 650.750 4.102 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(C#N)cc4)cc3)c(=O)n2[C@@H]1c1cccs1 408770567 ZBYLABKIDRGERV-LMSRTUJASA-N 541.654 4.310 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(N(CC)CC)cc4OC)c(=O)n32)cc1 408852657 HNMGCZCKEMMXMC-OXWVMCNISA-N 561.704 4.218 30 40 KIEB C=CCOc1c(I)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc1I 409010691 DBGBTROKOQGFIR-GMROUXNLSA-N 613.211 4.449 30 40 KIEB O=C(O)CCN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(OCC(=O)O)c(Cl)c2)C2=C1CCCC2=O 409064444 CVCWPJOQCSLIEL-UHFFFAOYSA-N 508.354 4.345 30 40 KIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1O[C@H](C)CC 409347151 MVEVELMXTGMDDK-CYBMUJFWSA-N 507.328 4.165 30 40 KIEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 1789257 QQKJXCNQEYEZNL-ZGOFBEGVSA-N 585.594 4.058 30 40 KIEB CC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 118920318 ASSDFWWHWGKDER-AHNFHZASSA-N 502.652 4.013 30 40 KIEB CCN(CS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 200089785 KRTQFEXYGLHZDD-UHFFFAOYSA-N 621.287 4.450 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(OC)c(OCc2ccccc2C#N)cc1Br 408939776 BPGHDTLWTZNSLV-GPOZAZJFSA-N 708.566 4.429 30 40 KIEB C#CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCC(C)CC3)c3ccc(Br)cc23)C1=O 409133463 KYQRBOYPPGXYHU-JAIQZWGSSA-N 500.418 4.332 30 40 KIEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 409182200 JAKBRFXPCIJZNS-UZVXSSKLSA-N 565.629 4.276 30 40 KIEB COC(=O)[C@H](C)Oc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 409277242 BFSOFZOELALOSE-ZDUSSCGKSA-N 517.336 4.013 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)OC(C)C)c([N+](=O)[O-])c1 409310578 BANWZUHRSMQFAR-UHFFFAOYSA-N 561.389 4.241 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)O)c(I)c1 409322684 KLVJRFRCWDGLAQ-LBPRGKRZSA-N 584.208 4.450 30 40 KIEB COc1cc(Br)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1OCc1ccccc1C#N 409410101 YWPCDUKYQPDLJG-MTJSOVHGSA-N 504.340 4.370 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)[C@H]1c1ccsc1 524729089 CDGVWDOMVYEKNL-WXBNBSMKSA-N 529.998 4.430 30 40 KIEB biogenic COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1ccc(OC)c(OC)c1 2072988 NEONZPPNJGRPFD-XHCCPWGMSA-N 507.583 4.264 30 40 KIEB CCCCCCOc1ccc(/C=c2\s/c(=C(/C#N)C(=O)NCc3ccco3)n(-c3ccccc3)c2=O)cc1 2235768 DLIQSFQAGVELCA-XNLOHMTNSA-N 527.646 4.271 30 40 KIEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC 20263563 PQIHPYDNGHGQNQ-DEOSSOPVSA-N 515.006 4.048 30 40 KIEB COc1ccc2[nH]cc(CCN/C(=N\C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)Nc3nc(C)cc(C)n3)c2c1 97961725 WMWJZHULYLTDNY-JXMROGBWSA-N 558.639 4.449 30 40 KIEB COc1ccc(/C=c2\s/c(=C(C#N)\C(O)=N\c3cccc(C(F)(F)F)c3)n(Cc3ccco3)c2=O)c(OC)c1OC 97981805 KBDRHTPUCFGMQT-ZVPVIKHOSA-N 585.560 4.387 30 40 KIEB C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1OC 408760453 YWNBJLCLCFUEMP-OQLLNIDSSA-N 595.187 4.049 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(I)c3OCC#N)c(=O)n2[C@@H]1c1ccc(OCC)cc1 408834799 LZUAMFSAMYTMSB-QCHPHUCNSA-N 708.372 4.466 30 40 KIEB CCOc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc(I)c1O 409073433 YUCFOVMXFPZDMB-UHFFFAOYSA-N 551.377 4.284 30 40 KIEB C#CCOc1c(/C=C2/SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc(Br)cc1OC 409275638 KWABQBLMQVNWRA-VXLYETTFSA-N 531.340 4.297 30 40 KIEB COC(=O)C[C@@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(OC)cc1 524729142 FYAYJJJTMIRCBS-GZVCGHTCSA-N 530.957 4.448 30 40 KIEB biogenic CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2OC)cc1Cl 102507330 GJNVISCZJXQVRE-MOBKVPTQSA-N 502.995 4.129 30 40 KIEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccco2)cc1OCC 102867248 XCPQNZSXFQXGDZ-NPJIAGGLSA-N 505.523 4.470 30 40 KIEB CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccc(Br)cc3F)o2)cc1 408881299 KQHJMFPPOZTXAD-RPPGKUMJSA-N 516.323 4.363 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Cl)c(OC(C)C)c(OCC)c1 408948538 KQKQWGXIECZNFQ-VBEDBIOASA-N 605.088 4.046 30 40 KIEB N#C[C@@H](C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CCN(C/C=C/c2ccccc2)CC1 13799384 FBVIGIQIHGKDGD-WKMZLRSWSA-N 516.649 4.431 30 40 KIEB CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1 23077855 YMJFTKCCPUYGJL-NDEPHWFRSA-N 519.623 4.293 30 40 KIEB C#CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(F)cc1)C(C(=O)OCC)=C(c1ccccc1)N=2 100216086 CCCCHJIIKHRHSE-KJANZVAVSA-N 538.600 4.087 30 40 KIEB CCCOc1ccc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1 102557608 TYQBNQGNESHRAR-FQQGMQMYSA-N 501.645 4.385 30 40 KIEB COc1cc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCCN2CCOCC2)ccc1O 102866386 YNVUXCPSPBAPOJ-VEZPTTSMSA-N 572.658 4.432 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1Br 103851630 IUGHQIWZYKUTFP-XYOKQWHBSA-N 538.192 4.194 30 40 KIEB C#CCOc1c(Br)cc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OC)cc2)cc1OC 408576713 YDLDMOAYOUNAMM-HXUWFJFHSA-N 533.404 4.478 30 40 KIEB C=CCOc1c(/C=C(/Sc2n[nH]c(-c3cc(OC)cc(OC)c3)n2)C(=O)O)cc([N+](=O)[O-])cc1OC 408634856 XHTVDWJYDDNLJZ-VXLYETTFSA-N 514.516 4.188 30 40 KIEB COc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1 409062790 AULVSCARWLTDKX-XODNFHPESA-N 533.566 4.153 30 40 KIEB O=C(O)CCN1C2=C(C(=O)CCC2)C(c2ccccc2OS(=O)(=O)c2ccccc2)C2=C1CCCC2=O 409067971 RUJZDRVAODMQPH-UHFFFAOYSA-N 521.591 4.342 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O[C@H](C)C(=O)OC 409326048 FZQKJZNJJWAFFO-MRXNPFEDSA-N 529.435 4.390 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O 409334783 IMQSOMINTFLXSQ-LYRGBEMXSA-N 599.503 4.012 30 40 KIEB C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21 409391433 YQTWPSBJJZOCTP-CZNAVJSXSA-N 567.070 4.430 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(=O)O)c([N+](=O)[O-])c1 1531258492 GNRZULRMTZXYCE-NUGSKGIGSA-N 568.178 4.128 30 40 KIEB COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 70692217 XEFDQOVOXZCKIH-OQBQJYIOSA-N 580.722 4.248 30 40 KIEB biogenic C/C(=N/NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(C2CCCCC2)cc1 96399286 LPWKCIJECVNVMH-DIBXZPPDSA-N 500.690 4.466 30 40 KIEB CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 103854615 DXXPXKXDAMLNDW-ZHHPLPSFSA-N 502.479 4.406 30 40 KIEB C[C@]12C=C/C(=N\OCC(=O)N[C@@H](C(=O)O)[C@H](O)c3cccc([N+](=O)[O-])c3)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 118919107 VASFEDBSYKTXKX-CIULEAIYSA-N 581.666 4.060 30 40 KIEB CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C 239121293 JQXXHWHPUNPDRT-ZIIGXGRKSA-N 822.953 4.335 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(OC)c(OCc2ccc([N+](=O)[O-])cc2)cc1Br 408943513 FVAAHGZQRLSIOU-QCLQJGKSSA-N 728.553 4.465 30 40 KIEB C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1OCC 409030223 CNHOQEPFCQBCKY-FABFSAKGSA-N 664.777 4.275 30 40 KIEB CCN1C(=O)/C(=C/c2cccc(OC)c2O[C@H](C)C(=O)O)SC1=Nc1ccc(N2CCOCC2)cc1 409239341 MDEQYAFBELWQJO-XSAODQNWSA-N 511.600 4.008 30 40 KIEB CC(C)OC(=O)COc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 409284664 UHFLWFQAVNXFEI-UHFFFAOYSA-N 531.363 4.403 30 40 KIEB CN(C)c1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(OCC(=O)O)c1 409305816 OMKVLSDAQOMVFB-UHFFFAOYSA-N 510.472 4.494 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O[C@@H](C)C(=O)OC 409326047 FZQKJZNJJWAFFO-INIZCTEOSA-N 529.435 4.390 30 40 KIEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(OCc3ccccc3)c2)o1 16735245 GFNJXRHXAALFQQ-MHZLTWQESA-N 516.594 4.468 30 40 KIEB COC1=C(C(C)=O)C2=C(C)Cc3c(OC)c(=O)c(O)c4cc(OC)c5c(OC)cc(O)c6c(c2c3c4c56)C1=O 17654723 KPGRZWCQXQUGHK-UHFFFAOYSA-N 528.513 4.397 30 40 KIEB biogenic CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccc(Br)c1 53319339 AFERGAPAEDLJJZ-QFIPXVFZSA-N 546.462 4.491 30 40 KIEB CCCn1c(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)nc2sc3c(c2c1=O)CCC3 97980049 MNPKIXLCODEKPH-UHFFFAOYSA-N 573.766 4.338 30 40 KIEB N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(I)cc3)cs2)cc1 100813268 RZECRCFINSRGPE-UHFFFAOYSA-N 591.456 4.485 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCc2ccc3c(c2)OCO3)c(OC)c1 408940579 CCOYPLOJPIRWQJ-ZWHTZAHPSA-N 727.565 4.286 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)c(OCc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1 408941974 DENZKMMXWCTEJZ-YFSDQLIYSA-N 743.524 4.365 30 40 KIEB COc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc(Br)c1OCC(=O)O 409168400 QZDIBDDSCXHGLZ-CAOOACKPSA-N 503.330 4.029 30 40 KIEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OCC(N)=O)c(Cl)c3)cc12 409305302 VEFVFNDKAMMMQJ-UHFFFAOYSA-N 502.914 4.218 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 409364294 XDVBAYSMXCWLCY-UHFFFAOYSA-N 520.640 4.257 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCC(=O)Nc1ccc(C)cc1 409406836 RIABKZLEEKKFNY-BYIOMEFUSA-N 599.425 4.157 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc(I)c1OCc1ccccc1 1529328393 XGTIBQCAAMYMKB-WPKNITQLSA-N 554.384 4.266 30 40 KIEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1C 97955650 RBJHXGFGYCNGBS-XMMPIXPASA-N 549.580 4.008 30 40 KIEB Cc1cccc(C)c1N1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 101310063 HGABQRYPHXDGDI-GRVOZBODSA-N 543.711 4.041 30 40 KIEB CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1 102654533 JVLPVEZYHLBUSN-CZNAVJSXSA-N 517.582 4.345 30 40 KIEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccc(O)cc3)cc2)c1 102712230 YVNJUUHNVDRVOK-WGGXKBPPSA-N 542.632 4.424 30 40 KIEB CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cn(CC#N)c4ccccc34)c(=O)n2[C@H]1c1ccc(Cl)cc1 103789137 NNOCMGJKXFJRPA-WLJFKGHSSA-N 570.980 4.472 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 229784286 DBLWBCVBSZTWIW-DUTOGOBASA-N 552.381 4.332 30 40 KIEB O=C(O)COc1ccc(/C=C2/SC(=Nc3ccc(Cl)cc3[N+](=O)[O-])NC2=O)cc1Br 408749208 LMMVASBZMCGVAK-GIDUJCDVSA-N 512.725 4.366 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCC(=O)OCC 408775880 SQEJQKDELWMCAS-XDHOZWIPSA-N 527.371 4.094 30 40 KIEB C=CCOc1c(I)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1I 409251018 SNBLNCBIOLDORV-GZTJUZNOSA-N 659.218 4.001 30 40 KIEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(N)=O)c(Cl)c1 409277940 BZTDJACODSNCNF-UHFFFAOYSA-N 512.191 4.336 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccccc1C(=O)OC 409353056 YCGINRMZLGKKLR-UHFFFAOYSA-N 534.425 4.218 30 40 KIEB Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)cc2)cc1[N+](=O)[O-] 21963702 KUGZKEYKYODWBI-WGOQTCKBSA-N 506.540 4.219 30 40 KIEB CCOc1cc(/C=N/N2C(=O)c3ccc4c5c(ccc(c35)C2=O)CC4)cc(I)c1O 59474904 ASGDVNIDZFTFIT-OPEKNORGSA-N 512.303 4.277 30 40 KIEB O=[N+]([O-])c1cc(Br)c(O)c(/C=N\Nc2nc(Nc3cccc(Br)c3)nc(N3CCOCC3)n2)c1 98001247 AMKRYLFXIMSCJZ-KSEXSDGBSA-N 594.224 4.037 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(OC)cc2OC)nc1C 102517887 BYJQCSTXCUSRFM-MRJHHRETSA-N 538.578 4.199 30 40 KIEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1C 102539282 PHIAQYRZVIRYPR-CZNAVJSXSA-N 537.613 4.226 30 40 KIEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCc1ccc2c(c1)OCO2 103857360 MJRGLTZFVOSARS-UHFFFAOYSA-N 529.412 4.084 30 40 KIEB C(#C[Sn](c1ccccc1)(c1ccccc1)c1ccccc1)[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 195775815 AUOBQMQPXKUZOP-UHFFFAOYSA-N 724.080 4.409 30 40 KIEB CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Br)c1OS(=O)(=O)c1ccccc1 408887747 SXKOWUHIALFWRX-BUVRLJJBSA-N 553.456 4.236 30 40 KIEB COc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc21 409039807 SEWREQNIDFDOHM-ZVVVMUFQSA-N 569.617 4.039 30 40 KIEB C#CCOc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1Br 409236685 TVDXJGSIJNMECL-XDHOZWIPSA-N 561.230 4.317 30 40 KIEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)c1OCC(=O)O 1531382637 CVMWEPBLVFXOCD-LGJNPRDNSA-N 508.328 4.180 30 40 KIEB CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(CC)CC)c1 9460793 OLHLDMQOASHVLC-CZNAVJSXSA-N 508.615 4.400 30 40 KIEB O=C(O)c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N/c3ccccc3)S2)cc1 13403430 NXZZAWANMIORKB-UGSMRDLSSA-N 503.536 4.274 30 40 KIEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccc(Cl)cc3)oc12 102499333 KHDSBSITEAQHFQ-AYWGPLOBSA-N 510.974 4.239 30 40 KIEB COc1cc([C@@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCN2CCOCC2)ccc1O 102886713 SAUAFFCUJAZRJX-WGGXKBPPSA-N 558.631 4.042 30 40 KIEB COC(=O)c1sc(NC(=S)NC(=O)c2cc(Br)cc(Br)c2OC)c(C#N)c1C 105305436 RXLMXHJNPSJIOD-UHFFFAOYSA-N 547.250 4.375 30 40 KIEB O=C(O)COc1ccc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Cl)NC2=O)cc1Br 408749261 MLYUJVBRMCAQEM-GIDUJCDVSA-N 512.725 4.366 30 40 KIEB C=CCOc1c(Br)cc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(O)cc2)C1=O 409043107 PVDIEQRTJANCSL-OQLLNIDSSA-N 522.149 4.148 30 40 KIEB C#CCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OC)c(Br)c1)C(C(=O)OCC)=C(C)N=2 409085023 YEPFVTBJGGMQNP-MGSPXPDISA-N 646.357 4.344 30 40 KIEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 409125553 AWSUPQJDVAQBJO-HXUWFJFHSA-N 529.343 4.401 30 40 KIEB CCN1C(=O)/C(=C\c2cc(Br)c(O)c(OC)c2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409157512 JJLLCVHSUAPMAT-GQKMNLJRSA-N 546.443 4.260 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c(Cl)c1 409303553 NLJHNFYCQJGXOV-INIZCTEOSA-N 561.864 4.446 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCC(=O)Nc1ccc(C)cc1 409404824 MJFSFXFAMOVICA-BSPFGIBGSA-N 552.425 4.315 30 40 KIEB Cc1ccc(NC(=O)COc2c(I)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2I)cc1 409408278 XGJNBMRGEUAZEE-WWLNLUSPSA-N 681.268 4.363 30 40 KIEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc(Br)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1 1531162050 QPTDHOJWOLRPKV-QDTIIGTASA-N 651.312 4.247 30 40 KIEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccc(C(C)C)cc3)oc12 9042511 AQRJTBPLINZYPH-IUKMQXEJSA-N 504.583 4.319 30 40 KIEB C#CCn1/c(=N/C(=O)c2cc(-c3cccs3)nc3ccccc23)sc2cc(S(N)(=O)=O)ccc21 100609398 FXMBLXDFDWYVCF-PNHLSOANSA-N 504.618 4.001 30 40 KIEB C=CCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OCC)c(OCC)c1)C(C(=O)OC)=CN=2 408942927 LMHVCGMNYPMHOT-JIOFHBDDSA-N 599.503 4.143 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1 408981130 ZVXSEPALXBYKGD-HDFSHUSISA-N 567.667 4.456 30 40 KIEB C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)c1 409044556 GXNOVNPFSSDYIL-QPJBPQEWSA-N 548.661 4.159 30 40 KIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC(=O)OC(C)C 409291073 WFYJKLTYKZGCLL-UHFFFAOYSA-N 582.205 4.351 30 40 KIEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)N1CCOCC1 409405797 VNZXDQDCZCJYCW-UHFFFAOYSA-N 547.011 4.235 30 40 KIEB O=C(CON=C1c2ccccc2-c2ccccc21)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 2646287 OQSQPGVOZDPMPQ-UHFFFAOYSA-N 511.603 4.122 30 40 KIEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1 8383743 QMMFOENPRDBOBB-LYZGTLIUSA-N 534.653 4.490 30 40 KIEB COC(=O)[C@H](Cc1nc2ccccc2[nH]c1=O)/C(=N\NC(C)(C)C)C(=O)Nc1c(C)cc(Br)cc1C 8653519 UKMJGUMIWOWLKH-NIUAFPNCSA-N 556.461 4.017 30 40 KIEB CCOc1cc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc([N+](=O)[O-])c1O 97939685 BSHIRVNLOWTBNK-CMJOXMDJSA-N 528.583 4.312 30 40 KIEB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)cc2)nn1 102060784 TZHJIBMLYPXIDT-CYBMUJFWSA-N 592.343 4.260 30 40 KIEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCN2CCOCC2)cc1OC 102503540 UWMHVHMFWIPGJZ-VEZPTTSMSA-N 572.658 4.345 30 40 KIEB CCOc1ccccc1NC(=O)/C(C#N)=c1\s/c(=C/c2ccc(C(F)(F)F)cc2)c(=O)n1-c1ccc(OC)cc1 102963451 NJIGRAKJIYIJAF-SQLIVYMWSA-N 565.573 4.467 30 40 KIEB Cc1cc(C)cc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 226454240 JKYQBOICYNIBNA-GOQIDCJHSA-N 543.711 4.041 30 40 KIEB C=CCOc1c(Br)cc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC 408564685 DOUXGLQCMPANHI-FVSDWULHSA-N 514.376 4.077 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)c(OCc2ccc(C#N)cc2)c(OC)c1 408953670 OVXVCFKNKVYILQ-COVLJQAWSA-N 755.566 4.271 30 40 KIEB COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(Cl)c3)C2=O)cc(Br)c1OCC#N 408985339 LMDYJOYFKOPZEQ-VGOFMYFVSA-N 520.792 4.153 30 40 KIEB C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)ccc1O 409041002 ZOMYMADXMCDKSK-MFCBUNOESA-N 548.661 4.028 30 40 KIEB C#CCOc1c(I)cc(/C=C2/SC(=S)N(CC=C)C2=O)cc1I 409328854 BNJPZFPFADAVMW-UKTHLTGXSA-N 567.211 4.295 30 40 KIEB O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2ccccc2F)c(I)c1 409361558 SZYUOQXITWKVLD-UHFFFAOYSA-N 515.282 4.307 30 40 KIEB C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21 409389760 RVBOANZCIFHLFB-LQZWJFLISA-N 582.081 4.492 30 40 KIEB C[C@@H](NS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2sccc2C#N)c1)C12CC3CC(CC(C3)C1)C2 16044358 JRZOWSJSNMFUDF-KRGUIMPISA-N 527.668 4.298 30 40 KIEB C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O1 97974578 QXRSDHAAWVKZLJ-DAYQWMMESA-N 507.693 4.478 30 40 KIEB biogenic O=C(O)c1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N/c3ccc(F)cc3)S2)cc1 100570929 MLAMKBKINDDSBJ-DSWYMIRZSA-N 521.526 4.413 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(O)c(OC)c1 100732366 GRONDKXZLNZDSA-VANUSSGQSA-N 535.593 4.123 30 40 KIEB O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc(Cl)cc1 101072275 KFGFEOVDFBLXCW-JBCNATCCSA-N 519.823 4.247 30 40 KIEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(Br)cc1 102542725 FIAIPFIRZWRURR-HFEWCJDKSA-N 546.462 4.334 30 40 KIEB Cc1c(-c2ccc(/C=N/N=c3[nH]c4nonc4[nH]c3=Nc3ccc(I)cc3)o2)ccc([N+](=O)[O-])c1C 408732261 QFEINPMDXSYGDM-OPEKNORGSA-N 596.345 4.436 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(N(CC)CC)cc4)c(=O)n32)cc1 408847576 QKYYBRFGKDELQC-QHEKLXHTSA-N 531.678 4.209 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O 408992794 CBJSSPVWFSLTOP-RLGZEVEKSA-N 629.529 4.021 30 40 KIEB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c(Br)cc1OCc1ccccc1C#N 409145474 QKACWVVKLHHVAU-FSJBWODESA-N 586.464 4.194 30 40 KIEB CCOc1c(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409276578 SZUKVDIYHVXHJF-UHFFFAOYSA-N 510.142 4.419 30 40 KIEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(N(C)C)cc2OCC(N)=O)cc1C(C)C 409301028 ZJOOIVPXBQQYRJ-UHFFFAOYSA-N 527.625 4.316 30 40 KIEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(I)c1O[C@@H](C)C(=O)OC 409304745 KUDJQFHWGKGTGD-LBPRGKRZSA-N 614.234 4.293 30 40 KIEB N#Cc1ccc(NC(=O)[C@@H](OC(=O)c2ccc(Cl)cc2)[C@H](OC(=O)c2ccc(Cl)cc2)C(=O)O)cc1 409379725 ZQNWYEURXSHKCZ-SFTDATJTSA-N 527.316 4.339 30 40 KIEB O=C(O)c1ccc(COc2c(I)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2I)cc1 409406863 RIXGNMYYPADQGP-CPLUKWAASA-N 668.225 4.314 30 40 KIEB C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N(C)C)c2)SC1=S 13748691 KRPRWUUOEIYWFA-QNGOZBTKSA-N 510.666 4.177 30 40 KIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1cc(OC)c(OC)c(OC)c1 20134504 XWWASIRPNOCVLT-XMMPIXPASA-N 512.603 4.031 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(Br)c(OCC)c(OC)c1 49605161 OPFDPTMHNSIUPF-OPURJYLOSA-N 536.419 4.033 30 40 KIEB C=CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCc1nc2ccccc2c(=O)[nH]1 67189989 BDHFPPWEXZSNED-UHFFFAOYSA-N 500.506 4.193 30 40 KIEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(CC)CC)cc1OCC 102867269 GBLHTTJUOHHVIJ-UUALVTFQSA-N 538.641 4.409 30 40 KIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@H]1c1cccc(Br)c1 102875874 AVRIJGDVZNDQHU-IAMBOQNYSA-N 511.420 4.169 30 40 KIEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1Br 408727106 PVOFWHAPMSPWRZ-YMFQVDJJSA-N 545.480 4.187 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(Br)c1OCC(=O)OC 408848474 VFPXOSVFBDKTGP-YBFXNURJSA-N 527.371 4.013 30 40 KIEB CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=C3\C(=O)C(C(=O)OC)=C(C)N3c3ccc(C)c(C)c3)o2)cc1 408873571 SDJDWTWGXPGHJN-WGOQTCKBSA-N 585.613 4.205 30 40 KIEB C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 408921301 MWRZJPDTGNMUAA-SFKHYTNKSA-N 720.541 4.290 30 40 KIEB C/N=C1/S/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(I)c2)C(=O)N1C 408929036 GODVQNXCSOJZFX-DNCSRFGUSA-N 509.325 4.310 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2cccc(C)c2C)c1C 408938032 AHFGTMINOFAXGR-URYXAQPSSA-N 589.693 4.231 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)cc(I)c1OC(C)C 408943259 FLCXHLYWXGNURJ-PJTJEKGNSA-N 731.382 4.361 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 408983654 GXMZYAMMCWWDCS-ZUXOAJPSSA-N 595.677 4.245 30 40 KIEB COC(=O)COc1c(I)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 1531382608 BBFDDOGTCNSIJX-MZJWZYIUSA-N 569.355 4.111 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCNC(C)=O)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547139200 LTLBPPLRBZYMFW-KURHMYKCSA-N 617.120 4.240 30 40 KIEB biogenic CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C#N)c(=S)n([C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c1C 82178313 XPNWJRUOPHZWHJ-SBDHNAMRSA-N 663.101 4.150 30 40 KIEB COc1cc(/C=N/Nc2ccc(S(=O)(=O)O)cc2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 101620000 XKPASZJHVMDKNJ-UVHMKAGCSA-N 523.489 4.424 30 40 KIEB CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Br)cc2)cc1 102169746 PVRNYPKOKSCDHL-MOBKVPTQSA-N 501.421 4.467 30 40 KIEB O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc(Br)cc1 102881798 JKYUSLXYPOAVCN-JBCNATCCSA-N 519.823 4.247 30 40 KIEB Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)cc1 102925930 RQJMLGKTIIWDFH-TXTDGAROSA-N 527.621 4.113 30 40 KIEB COc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc(OC)c1OCC(N)=O 409285539 XMZLCPQMCMQSNF-UHFFFAOYSA-N 577.391 4.336 30 40 KIEB O=C1NC(=Nc2cccc(Cl)c2)S/C1=C\c1ccc(OCC(=O)N2CCOCC2)c(Br)c1 409387657 RZFOSWMUJRSLCN-ODLFYWEKSA-N 536.835 4.232 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@@H]2c2ccc(OC)cc2OC)nc1C 53306389 VOAUQTBXFIZJCI-NRFANRHFSA-N 538.578 4.355 30 40 KIEB COc1ccc(CCN2C(=O)[C@H](CC(=O)Nc3ccccc3F)S/C2=N/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 102961161 RDXYLDIMMMMZHT-ACGBPZOYSA-N 626.732 4.058 30 40 KIEB C/C(=C\C(=O)C[C@H](C)C(=O)O)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@H]3O 301054336 OVUOUFPIPZJGME-OWBBDOICSA-N 514.659 4.052 30 40 KIEB Cc1ccc(N2C(=O)[C@@H](/C=C3/SC(=Nc4cc(C)c(Br)c(C)c4)NC3=O)C(=O)NC2=S)cc1C 408762790 LGRRUQKJCDUWLG-DKFVHQPUSA-N 557.495 4.481 30 40 KIEB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C\c3ccccc3OCC#N)c2=O)=N1 408820724 ZKKDJPUMEAHCPX-KDSDTBODSA-N 541.032 4.430 30 40 KIEB C#CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@H](c1ccccc1Cl)C(C(=O)OCC)=C(C)N=2 408825961 KFBQLABTPVXRCN-LJJBLSSYSA-N 527.429 4.117 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c(Br)c1 409311064 YAYUBABIFCNBDO-UHFFFAOYSA-N 536.224 4.010 30 40 KIEB COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Br)c1OCc1ccccc1C#N 409409964 YAPVHKOMSYJVGH-JAIQZWGSSA-N 504.340 4.370 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)C(=O)O)c(OC)c1 1531347384 BUYDXZNZXHTCAA-NEKUXBLUSA-N 502.365 4.415 30 40 KIEB C/C(=N/NS(=O)(=O)c1ccc(C)cc1)[C@H](CN(C)C)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 5824384 VMIFWOARIZSLAH-BZNBQHIJSA-N 533.650 4.471 30 40 KIEB Cc1ccccc1OCCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(C)C)cc1 8987131 HWRJMVWLYZAARR-NPJIAGGLSA-N 506.624 4.498 30 40 KIEB CCOc1ccccc1/N=C1\S[C@H](CC(=O)Nc2cc(OC)ccc2OC)C(=O)N1C[C@@H]1CCCO1 15911582 JKSHDVCCBXCSMZ-UEDPMERDSA-N 513.616 4.242 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 19798599 GZEFCMIQEJLETH-QLXKLKPCSA-N 523.582 4.264 30 40 KIEB biogenic,in-vitro C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1OC 109827957 ZEEPGFJPHPIFTO-ABBNRAPFSA-N 548.661 4.159 30 40 KIEB C=CCSc1nnc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)s1 223297095 OCTXJCFFIRVEFU-UHFFFAOYSA-N 511.050 4.312 30 40 KIEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)cccc1OC 408830644 GGLGABOZMYXHFX-RNHBDSLOSA-N 525.026 4.025 30 40 KIEB C=CCc1cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccc([N+](=O)[O-])cc1 408944514 GQXOAWJATOZDJV-JIPNOAAYSA-N 659.696 4.423 30 40 KIEB CCOc1cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccc(F)cc1 408959181 YPRYLNJXFJKGAC-POTNBDKBSA-N 636.677 4.324 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc3c(c2)OCO3)c(Br)c1 408959330 ZGRITFKGQTZZEB-BPUDQKMOSA-N 697.539 4.277 30 40 KIEB N#Cc1ccccc1COc1c(I)cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1I 409139012 LFBUIHRDCVUATN-FRKPEAEDSA-N 646.200 4.467 30 40 KIEB CCOC(=O)COc1c(Br)cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(CC)C2=O)cc1OC 409152736 GFPUQHMOXZECOA-HLHVZBCLSA-N 632.533 4.496 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O[C@@H](C)C(=O)O)c(OC)c1 409299565 QQVFVKUCZYPLMD-NSHDSACASA-N 553.207 4.227 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OCC(=O)O)c([N+](=O)[O-])c1 409319237 CKAZHLBRYJNQHT-UHFFFAOYSA-N 547.362 4.154 30 40 KIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCC(=O)Nc1ccccc1F 409352931 FPVSQQCKUNUZHQ-UHFFFAOYSA-N 602.360 4.144 30 40 KIEB CCOCCN1C(=O)/C(=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)SC1=Nc1ccccc1 409385749 JZBHDPRXNDLHDZ-JCZIGYIGSA-N 574.497 4.327 30 40 KIEB CC(C)(C)c1ccc(Cn2nnc3c(=O)nc(C4CCN(C(=O)Nc5cccc(C#N)c5)CC4)[nH]c32)cc1 1355293 JMIIVQCWRPRWLG-UHFFFAOYSA-N 510.602 4.144 30 40 KIEB O=S(=O)(/N=C(/NC(=S)Nc1ccc(I)cc1)c1ccccc1)c1ccccc1 6198875 YGXHFDPYFFAQBO-UHFFFAOYSA-N 521.405 4.413 30 40 KIEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccco3)cc2)c1 9243987 UZDRZPPRQNCPQT-AREMUKBSSA-N 502.567 4.078 30 40 KIEB C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C(C)C)cc2)C(C(=O)OCC)=C(C)N=3)c1 59677981 OVIYOOMKIOFLLB-FCYPAOMHSA-N 502.636 4.487 30 40 KIEB COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCn2ccnc2)c1 95006837 PVFIGRRPEUEXBM-QHCPKHFHSA-N 511.962 4.231 30 40 KIEB C#CCOc1ccc(Br)cc1[C@@H]1Nc2ccc(I)cc2C(=O)N1NC(=O)c1ccncc1 98045863 CLTIZFZIGPNSIX-OAQYLSRUSA-N 603.214 4.372 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC#N)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1Cl 408827302 KQYUUIAVDLRDHR-JAORQVBISA-N 617.865 4.025 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cn(Cc2ccc(F)cc2)c2ccccc12 408947661 JLGWZIYVAZDUCA-RXAGHVTQSA-N 615.662 4.349 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2cc(C)cc(C)c2)c1C 408959275 YZGFBHMYLDZEST-MHIZIFRVSA-N 589.693 4.231 30 40 KIEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 409117986 MLPOUPRDYIOAGX-UHFFFAOYSA-N 517.529 4.455 30 40 KIEB O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)c(I)c1 409364390 XRWGQNRHHNTNTQ-UHFFFAOYSA-N 542.289 4.076 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1ccc(OCc3nccn3C)cc1)C2=O 524730666 RWKIQYIXTJGNSP-RBQGVIKNSA-N 578.021 4.150 30 40 KIEB biogenic COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(=O)N1CCOCC1 1531139155 QZLNVRDPEYANQR-NUJZUDFISA-N 636.341 4.347 30 40 KIEB O=C(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccc(S(=O)(=O)N2CCCCC2)cc1 3177255 UUKMZPMHVPQBLV-COOPMVRXSA-N 539.455 4.468 30 40 KIEB Cc1ccc(Nc2nc(N/N=C/c3cc(Br)c(O)cc3O)nc(N3CCOCC3)n2)c(Br)c1 6195180 BNNWXWANMUGBOP-BHGWPJFGSA-N 579.253 4.142 30 40 KIEB Cc1ccc(C)c(N2C(=O)C(=O)[C@@H](c3nc4ccccc4s3)/C(=N/c3cccc4c(O)nnc(O)c34)C2=O)c1 8655858 YCNXHSFIIYQBPS-DEYIMBDLSA-N 537.557 4.266 30 40 KIEB COc1ccc(C(=O)/C=C/C(=O)N(Cc2ccc3c(c2)OCO3)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)c(O)c1 8690301 JDWBBPSLVAZGRL-QAZCHZEGSA-N 571.630 4.482 30 40 KIEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(C)C)cc1OCC 9311864 LDDCNNUXLJASBF-ZLYDLHQSSA-N 520.626 4.347 30 40 KIEB C=CCOC(=O)C1=C(NCCc2ccc(OC)c(OC)c2)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@H]1c1ccccc1 22146282 AGRGVNONJPJBBF-ZBQRRTSWSA-N 535.637 4.103 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 33834211 FMAAISCTKGNZTE-IEFSCDDCSA-N 519.594 4.450 30 40 KIEB CCOc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)cc(Br)c1OCc1ccc(Cl)cc1 97959468 IKBGYZKBURKAPP-JZHPBVHJSA-N 540.823 4.476 30 40 KIEB COc1ccc(C(=O)/N=C2\c3ccccc3CN2c2cccc(S(=O)(=O)N3CCCCC3)c2)c(OC)c1OC 102925021 ZKYBTMOQPNUEMD-SJCQXOIGSA-N 549.649 4.494 30 40 KIEB COc1ccc(/C=c2\s/c(=C(/C#N)C(=O)Nc3cccc(C(F)(F)F)c3)n(-c3ccccc3C)c2=O)c(OC)c1OC 102962971 YEWXSPDTBJAGQE-TUJAHADPSA-N 595.599 4.394 30 40 KIEB CCOc1ccccc1/N=C1\S[C@H](CC(=O)Nc2cc(OC)ccc2OC)C(=O)N1C[C@H]1CCCO1 103001371 JKSHDVCCBXCSMZ-KERPMIIGSA-N 513.616 4.242 30 40 KIEB Fc1ccccc1COc1c(Br)cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1Br 150372070 GKPSHLARUNLNJN-WKULSOCRSA-N 651.335 4.234 30 40 KIEB C=CCSc1nnc(NC(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)s1 223460123 IDYRDNSCBQXNHH-UHFFFAOYSA-N 572.475 4.255 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 408596516 QRBKRXGTEZMPKZ-QHCPKHFHSA-N 537.642 4.117 30 40 KIEB C#CCOc1c(Br)cc(C([C@@H]2C(=O)CC(C)(C)C[C@@H]2O)[C@@H]2C(=O)CC(C)(C)C[C@@H]2O)cc1OC 408811891 MELMOEUSPQJYRJ-NZUPQLOKSA-N 535.475 4.286 30 40 KIEB C=CCOc1c(Cl)cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1Cl 408939151 AZHYSMZROQAVTF-OZORCGAZSA-N 593.464 4.079 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)c(C)c(Br)c1 408949710 LTBOLQUDOSYHNT-DNUXKFMDSA-N 640.329 4.041 30 40 KIEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC)c3OCC#N)c(=O)n2[C@@H]1c1ccc(Cl)cc1 408991775 YONMRENBOGFDAW-UXAZKMGBSA-N 586.069 4.500 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(=O)N2CCOCC2)c2ccccc12 409326071 GHSGCAOIADLLTJ-GOSISDBHSA-N 550.457 4.368 30 40 KIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCC(C)(C)C 409356916 HZNGRGJQICCOIY-UHFFFAOYSA-N 521.355 4.413 30 40 KIEB CCNC(=S)N/N=C/c1cc(I)c(OCc2ccc(F)cc2)c(OCC)c1 409373447 STVFGLLAWSMUJK-FOKLQQMPSA-N 501.365 4.226 30 40 KIEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC(C)C 20190894 AGKOZJWDZZNKRL-POCHDABASA-N 501.645 4.383 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C 102506054 HOUWNUAGZOHURZ-LFVOPCPISA-N 523.523 4.090 30 40 KIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1Cl 102860268 IZXBXQFJBCNYSD-NXLSWJSLSA-N 556.015 4.473 30 40 KIEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3cccc(Br)c3)oc12 102933387 VWRGZIYWNPHTNH-ZHHPLPSFSA-N 555.425 4.348 30 40 KIEB CN(C)c1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2C[C@@]3(C)C[C@H]2CC3(C)C)cc1[N+](=O)[O-] 103763683 KZZBDKRRKWYCRW-NKLJUQNYSA-N 530.607 4.214 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(C(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 103790186 BNGYZXRALLKCBD-DBXPASCUSA-N 532.662 4.495 30 40 KIEB CCC[C@H](NC(=O)[C@H](C)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 118919399 YXZHQKCPKUEXRO-FOUIHKSZSA-N 557.732 4.401 30 40 KIEB CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1cc(C)n(-c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1C 150457931 WMJDDXOYHYHZBN-WEMUVCOSSA-N 687.845 4.100 30 40 KIEB C=C1C=CC=C(C)C(=O)Nc2c(C=O)c(O)c3c4c(c(C)c(O)c3c2O)O[C@@](C)(OC=C[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H]1O)C4=O 263593194 AZLWEHLBBMJGBF-IAFISVHRSA-N 723.772 4.487 30 40 KIEB COc1c(I)cc(/C=N/OCc2ccccc2C#N)cc1I 408593628 QRRNSMNYXHISNW-AWQFTUOYSA-N 518.092 4.327 30 40 KIEB CCn1c(N/N=C/c2cc(I)c(O)c(I)c2)nc2ccccc21 408692298 JHCYUCSWROXFSW-DJKKODMXSA-N 532.123 4.417 30 40 KIEB C#CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1cc(Cl)ccc1OC)C(C(=O)OCC)=C(CCC)N=2 409039418 QYMXYSBAYBEHMX-OCEWKHMESA-N 551.064 4.253 30 40 KIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)OC(C)C 409277773 CACNSFXNNAVLJE-UHFFFAOYSA-N 537.754 4.242 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(OCC(N)=O)c(OC)c1 1531303275 KDDJESYUOSJAIT-SQXLOGQISA-N 613.250 4.032 30 40 KIEB O=C(O)COc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1I 1531383381 HSRLZOMUPKSDDZ-DHRITJCHSA-N 525.302 4.014 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)N[C@H](C)C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C 1547208639 ZZVSWVPAWFIIKX-BQZYLLJISA-N 774.223 4.307 30 40 KIEB biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(OC)ccc1OC 8415797 NVYBJTMPIOUNAM-SACAOSOOSA-N 549.620 4.426 30 40 KIEB CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/N=C/[C@@H]3CSc4[nH]c(=O)sc4[C@@H]3c3ccc(OC)cc3)NC2=O)cc1 100912680 YPDKXOWRLACQJR-IFXRBXFDSA-N 625.754 4.078 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl 226452508 BKYQGFHWOFERDK-FYKLLUIBSA-N 564.129 4.073 30 40 KIEB Cc1cc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)ccc1I 408744449 ZXXXGBZVZRRATJ-SCDDIDHTSA-N 542.196 4.129 30 40 KIEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1OC 408769753 OMBCIODUOVATJU-UTWPHBJQSA-N 661.958 4.252 30 40 KIEB C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(OCC)c1OCC(=O)OCC 408992968 VHJUYGGOGLVPPO-NDENLUEZSA-N 526.973 4.384 30 40 KIEB O=C(COc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1[N+](=O)[O-])N1CCOCC1 409275443 JKHJZFYQSMIFEP-UHFFFAOYSA-N 581.507 4.110 30 40 KIEB C=CCc1cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(=O)N1CCOCC1 409310520 VMFAAXLEBFOGDP-UHFFFAOYSA-N 597.510 4.359 30 40 KIEB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(OCc4ccccc4C#N)c(OC)c3)C2=O)o1 409399803 MQIIGGVQGGQZJH-JMIUGGIZSA-N 521.913 4.272 30 40 KIEB O=C(COc1c(Br)cc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1cccc(F)c1 409409670 WGNGSRHCHNOKGF-BKOMJCAWSA-N 546.780 4.400 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1 1531258945 OZKLRXYCCUUKMJ-VMJBBSNPSA-N 606.861 4.354 30 40 KIEB COc1cccc(NC(=O)C[C@H]2SC(=NS(=O)(=O)c3ccc(C)cc3)N(c3ccccc3)C2=O)c1 2032946167 YVTSQPYWBHZMJJ-JOCHJYFZSA-N 509.609 4.226 30 40 KIEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 2174075 DCUPMSHCQCDNEW-AHQATDLNSA-N 568.626 4.095 30 40 KIEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(CC)CC)c1 9244245 PQXNDWFHFJHFHM-CJJGVWJISA-N 506.599 4.176 30 40 KIEB O=C(O)CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(Br)cc1 9339629 AILVOOXWPPZMKU-YDJIHCHBSA-N 517.332 4.424 30 40 KIEB N#Cc1c(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc([N+](=O)[O-])cc4)[C@H]3C2=O)sc2c1CCCC2 12017333 OSELEOGXZVQBFU-XPWALMASSA-N 500.536 4.458 30 40 KIEB CCCCN1C(=O)[C@@]2(C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 20391707 CMQADOCFPMYZDL-LJAQVGFWSA-N 501.583 4.264 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C 102932355 FALQKKGZOQABED-WOOAAIBNSA-N 507.524 4.471 30 40 KIEB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(N/N=C2\C(=N)N(c3nc4ccccc4[nH]3)N=C2C)c1 102949437 IDROAUSOLSVGHN-SUXJYBTHSA-N 530.614 4.428 30 40 KIEB COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(I)c1OCc1ccccc1 408762423 KHCHRJXOUJZAJC-ZVHZXABRSA-N 536.391 4.500 30 40 KIEB C/N=C1/S/C(=C/c2cc(I)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C(=O)N1C 408929231 IMECMMRTHIWCAU-OPZVMXLVSA-N 539.351 4.319 30 40 KIEB C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC 409035304 PMUDKEKMZWCUKR-RNHBDSLOSA-N 569.477 4.134 30 40 KIEB C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC 409037645 UDYMYWLGDITDKI-NAIWQIQESA-N 762.619 4.317 30 40 KIEB C#CCOc1ccc(/C=C2/C(=O)N(c3ccc(CC)cc3)C(=S)N2CC(=O)OC)cc1Br 409056302 CJZNGGLURDBSMI-ZHZULCJRSA-N 513.413 4.171 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1O[C@@H](C)C(=O)O 1531342623 CJSMEJUKEDYXEL-ZXMFKWPASA-N 515.408 4.473 30 40 KIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(OC)c(OC)c1 20394109 DXFAFCYHFKAWQY-WXTAPIANSA-N 508.615 4.337 30 40 KIEB COc1cc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC 102717026 ZCJRIYOXGBKOAT-ZHHPLPSFSA-N 508.527 4.422 30 40 KIEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 109148026 LTFDFEBHNHKZOQ-MRXNPFEDSA-N 530.050 4.285 30 40 KIEB C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1cccc(C(=O)OCC)c1 408596548 RDPGMKYWWQUQTI-UHFFFAOYSA-N 558.458 4.064 30 40 KIEB COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c(Br)cc1OCc1ccccc1C#N 408955871 UZLMIRZUEAPGPN-UFWORHAWSA-N 576.359 4.303 30 40 KIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OCC=C)cc2)cc1 20233610 SMKRJENAXDWNJD-MHZLTWQESA-N 518.610 4.117 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C 102928933 QBQDEOCNGKKBKU-MRJHHRETSA-N 538.578 4.199 30 40 KIEB CN1/C(=C\C(=O)CN(Cc2ccco2)S(=O)(=O)c2ccc3c(c2)OCCO3)C(C)(C)c2ccccc21 102957163 UGCBZQSSFULQHL-YSMPRRRNSA-N 508.596 4.122 30 40 KIEB CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2cc(Br)cc(Br)c2O)c([N+](=O)[O-])c1 102983463 VDVHIDOSNYVGHB-KEBDBYFISA-N 550.229 4.302 30 40 KIEB CCOC(=O)CN1C(=O)S/C(=C/c2cc(I)c(OCc3ccccc3C#N)c(OC)c2)C1=O 205696669 SHYGGHWXTLEJDG-VXLYETTFSA-N 578.384 4.350 30 40 KIEB CCOC(=O)c1c(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)sc2c1CCCC2 408742569 RSYCOIIENYQSNF-OWLNGIFZSA-N 534.457 4.333 30 40 KIEB O=C(O)CCN1C2=C(C(=O)CCC2)C(c2cccc(OS(=O)(=O)c3ccccc3)c2)C2=C1CCCC2=O 409063379 AXHBIWSADMPUNB-UHFFFAOYSA-N 521.591 4.342 30 40 KIEB C=CCOc1c(I)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OCC 409070082 XJXZHIYUPZRVKN-WOJGMQOQSA-N 522.314 4.487 30 40 KIEB C=CCOc1c(Br)cc(/C=C2\SC(NC(=O)CC)=C(C(=O)OCC)C2=O)cc1OCC 409080081 HQAVZCUEJPQMLC-VBKFSLOCSA-N 510.406 4.370 30 40 KIEB C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc1OC 409141918 KFQSIENWFRYOLX-PXLXIMEGSA-N 520.582 4.448 30 40 KIEB COC(=O)[C@H](C)Oc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409281081 LJXVJPUGEKCNBV-ZDUSSCGKSA-N 531.363 4.187 30 40 KIEB COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(=O)O 409308409 XLRZJHCMEURXTN-UHFFFAOYSA-N 600.207 4.241 30 40 KIEB N#Cc1ccccc1COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1I 409355208 CDRDOWJBZVCLLN-UHFFFAOYSA-N 522.302 4.040 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 2771881 RSYKMFIVHMADEJ-GYCJOSAFSA-N 513.612 4.325 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(OC)cc1OC 8415906 DIXGCUVHUUVPFM-GDKKVTFASA-N 549.620 4.426 30 40 KIEB C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc1OC 8443334 YQFMMYYFZWFANQ-JDCXBEBJSA-N 569.477 4.134 30 40 KIEB Cc1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1C 245228944 JJRMZFLTMJJAGP-IZZBOOBQSA-N 543.711 4.041 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(C)n(-c5ccc(C(=O)O)cc5)c4C)c(=O)n32)cc1 408855126 DRXULXDLRFKUAN-HDFSHUSISA-N 597.693 4.469 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1 409184450 YBCVOFFMZNEPSV-KEQCBNTKSA-N 554.584 4.147 30 40 KIEB N#CCN1CCC[C@H](c2cccc(Nc3nc(C(=O)NCC4(c5ccccc5)CCOCC4)cs3)n2)C1 585293170 CZCPUDURZYNXTE-NRFANRHFSA-N 516.671 4.463 30 40 KIEB C=CCn1c(CNc2ccc(I)cc2)nnc1SCC(=O)Nc1ccccc1OC 668485 INNZTEMRJONLMO-UHFFFAOYSA-N 535.411 4.420 30 40 KIEB COc1cc(N2C(=O)c3ccccc3C2=O)c(Cl)cc1C(=O)OCC(=O)N(CCC#N)c1ccccc1 3303921 IQKXGMCNTCZFLF-UHFFFAOYSA-N 517.925 4.253 30 40 KIEB C=CCOc1ccccc1/C=c1/s/c(=C(/C#N)C(=O)Nc2cccc(C)c2)n(-c2ccccc2C)c1=O 4464697 DHBBSXAHEFDCDP-BZUWHPBOSA-N 507.615 4.222 30 40 KIEB CC[C@H](C)[C@H](NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 59485641 VCEIAGVVWWMWEU-RSFAXIDVSA-N 516.679 4.257 30 40 KIEB Cc1cc(/C=c2\s/c(=C(\C#N)C(=O)N3CCCC3)n(-c3ccccc3)c2=O)c(C)n1-c1ccc(Cl)cc1 97981740 PABGIQZWZLUTJH-HLRVVDGKSA-N 529.065 4.085 30 40 KIEB N#C/C(C(=O)NCc1ccco1)=c1/s/c(=C\c2ccc(-c3ccc([N+](=O)[O-])c(Cl)c3)o2)c(=O)n1-c1ccccc1 102455564 LTHJONOQUBKJPB-MPEHLORSSA-N 572.986 4.133 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1 408902930 SIQROMRXUJVKGO-KGENOOAVSA-N 507.568 4.114 30 40 KIEB CCOc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O 409072680 KKWZEDPKEZBCLY-UHFFFAOYSA-N 517.962 4.090 30 40 KIEB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OC)c3)C2=O)ccc1OCC#N 409155192 PVUQNHDCICPOFO-JAIQZWGSSA-N 529.958 4.103 30 40 KIEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OCC(=O)O)c([N+](=O)[O-])c3)cc12 409284261 SXRWGEUYKYLEHS-UHFFFAOYSA-N 514.450 4.072 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409355985 FVWKWUNUQZDGIA-HNNXBMFYSA-N 514.007 4.126 30 40 KIEB Cc1ccc(N(CCOS(=O)(=O)c2ccc(C)cc2)CCOS(=O)(=O)c2ccc(C)cc2)cc1 1631164 HCSUXOOAONBLKJ-UHFFFAOYSA-N 503.642 4.229 30 40 KIEB C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(N(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 8443340 XMXBVVDZGBQIME-OWXSRONMSA-N 612.546 4.200 30 40 KIEB COc1ccc(/C=N/N(CCOC(=O)c2ccccc2Br)C2=NS(=O)(=O)c3ccccc32)cc1 100354504 LGQUXBMAWWOBCL-WGOQTCKBSA-N 542.411 4.100 30 40 KIEB CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2cc(Br)cc(I)c2O)n1 101055187 NAMIFQSBVGLJMF-FOKLQQMPSA-N 568.217 4.068 30 40 KIEB COC1C[C@]23O[C@]2(C1)[C@H]1C=C[C@@H]3N(C(=O)OCC(Cl)(Cl)Cl)N1C(=O)OCC(Cl)(Cl)Cl 104103868 JEZJZNFHTFMDFO-LITFAGGISA-N 545.030 4.156 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(I)c3OCC#N)c(=O)n2[C@H]1c1ccc(C)cc1 408836682 UGMHHCWAFFTNSQ-AFHVAHMMSA-N 633.895 4.267 30 40 KIEB C=CCOc1c(Cl)cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1Cl 408939155 AZHYSMZROQAVTF-SREUWLBMSA-N 593.464 4.079 30 40 KIEB C=CCOc1cc(Br)c(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC 409030683 FFJDOBBQCKRFMY-YMSBRDKKSA-N 569.477 4.134 30 40 KIEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCC#N)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12 409098908 MQSIWOZPZRZYFV-NLTKXKDSSA-N 566.683 4.168 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc(I)c1O 409162556 XDMCYBOSZNIMJQ-JOMPAZHXSA-N 550.352 4.232 30 40 KIEB CCOc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(N)=O 1531135953 BDUXXMKLCVZSJG-BCHBDCPOSA-N 580.277 4.364 30 40 KIEB C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CCC3)nc2sc3c(c2c1=O)CCC3 3267056 QDYVUCFVMIMTLJ-UHFFFAOYSA-N 501.655 4.200 30 40 KIEB CCC[C@@H]1CO[C@@](Cn2c[n+](CC(=O)c3ccc([N+](=O)[O-])cc3)cn2)(c2ccc(Cl)cc2Cl)O1 8926232 QILFIAMYYHHERX-AUSIDOKSSA-N 506.366 4.337 30 40 KIEB O=C1NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)[C@H]1/C=N/Nc1ncc(C(F)(F)F)cc1Cl 12956000 NLKRJZJBGDXLTD-FKMGWFSBSA-N 572.253 4.025 30 40 KIEB Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(OC(=O)c3ccc(Cl)cc3)cc1)C1=C(N2)c2ccccc2C1=O 33355610 QWODXPRVRXFKFX-NRFANRHFSA-N 525.948 4.122 30 40 KIEB COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc(Br)c1O 98047885 CJMWYPQGRNCTSN-APBUJDDRSA-N 558.410 4.430 30 40 KIEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1OCC 101310451 UNFPPMGHOFIRMZ-UUALVTFQSA-N 545.592 4.130 30 40 KIEB CC(=O)O[C@H]1C[C@H](O)[C@@]2(C)[C@@H](C[C@@H](OC(C)=O)[C@@]3(C)[C@H]2CC[C@]2(C)[C@H](c4ccoc4)C(=O)[C@H]4O[C@]423)C1(C)C 253529747 PVCLMZBWMWIHKX-FTRKHEBYSA-N 528.642 4.187 30 40 KIEB biogenic,in-vitro CCN(CC)C(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC[C@@H](C(=O)N(CC)CC)C2)C1 253571861 PLYVODLVDXYNDX-WQAKESJFSA-N 714.846 4.303 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1 408846196 ITNQQHKWSJBNKF-FCYPAOMHSA-N 518.635 4.150 30 40 KIEB COc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc21 409039803 SEWREQNIDFDOHM-LUPKRPEISA-N 569.617 4.039 30 40 KIEB C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)N(CC)CC)=C(C)N=3)cc1OCC 409104241 GUGLXOZGQNODOS-NTWBUQQASA-N 564.107 4.168 30 40 KIEB NC(=O)COc1ccc(Br)cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409276807 WPAZMDHAKYTDHT-UHFFFAOYSA-N 517.339 4.319 30 40 KIEB C#CCOc1cc(Br)c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC 409300094 URYJQBLQKZAGHZ-UHFFFAOYSA-N 519.193 4.387 30 40 KIEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409342522 GMMROIOETJPFKU-QFIPXVFZSA-N 507.616 4.329 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1nc(N)nc(O)c1[C@H]3c1cccc(OC(F)F)c1)C2=O 1547138812 SOQGWVGZPISATL-BWJVMAHDSA-N 600.962 4.471 30 40 KIEB COc1cc(/C=C/C(=O)/N=C(\NCCc2c[nH]c3ccccc23)Nc2nc(C)cc(C)n2)cc(OC)c1OC 14671509 UYHRWEQIGPIOJH-ZHACJKMWSA-N 528.613 4.441 30 40 KIEB biogenic CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Br)c1 20190722 GRRFGGOIFYRTMT-YHJVDBJQSA-N 522.461 4.358 30 40 KIEB Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Br)cc1 101072309 KWYRFYOIFGEOCU-IAMBOQNYSA-N 520.387 4.114 30 40 KIEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1F 102377927 OKXHCGRQXKRKBG-AYWGPLOBSA-N 502.970 4.020 30 40 KIEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cccc1OC 111495750 VQBLRQDXAYIACJ-KDSDTBODSA-N 548.661 4.159 30 40 KIEB C=CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccccc3CC)C2=O)cc1OCC 408874022 YRPBSVRZMHPRHM-ATVHPVEESA-N 546.361 4.484 30 40 KIEB C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Br)cc3)c(OCC)c2)C(=O)NC1=S 408901734 BJWANCZIAAYBDY-LDADJPATSA-N 501.402 4.240 30 40 KIEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2cc(Cl)c(OCC(=O)O)c(OC)c2)C1=O 409052000 PHHZHIPCRMJMTJ-YVLHZVERSA-N 552.388 4.327 30 40 KIEB C=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@H](C)C(=O)OC 409278300 CRUZIUWXNYCWOZ-OAHLLOKOSA-N 528.403 4.281 30 40 KIEB COc1c2c(c(Br)c3c1OCO3)CCN(C)C(C(=O)c1cccc(NC(=O)CN3CCCCC3)c1)=C2 524729323 OHYFFVAOOOFDDI-UHFFFAOYSA-N 556.457 4.323 30 40 KIEB biogenic CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(N)=O)c(Cl)c1Br 1531291209 GUZCSPOUSJADEL-JQAMDZJQSA-N 586.668 4.282 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@H]1c1ccc(OC)cc1OC 1010287 NLCKIKGENRBWGE-COFKYPDJSA-N 549.620 4.426 30 40 KIEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 9184891 WFHKXVZZCKCCME-CJJGVWJISA-N 508.615 4.017 30 40 KIEB COCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 100864544 VALFGMWINUGCGO-AREMUKBSSA-N 534.664 4.301 30 40 KIEB CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 101319236 JWAFMNSQDRSCAC-VMSKGAARSA-N 506.093 4.339 30 40 KIEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1 408824394 HKQRCZXIHVFBGC-OGRZUZBBSA-N 518.635 4.150 30 40 KIEB C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1OC 409043239 YMJLUAQJEDDCNI-PRLWALMFSA-N 592.714 4.340 30 40 KIEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2cc(OC)c(OC)cc2[N+](=O)[O-])C1=O 409054254 TYPQHRQJTUACQM-ZDLGFXPLSA-N 518.931 4.127 30 40 KIEB C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(I)cc1C 409355354 CLYVMOBDWNFHIF-UHFFFAOYSA-N 565.412 4.177 30 40 KIEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCC(=O)Nc1ccc(Cl)cc1 409364764 YRJNOSMCAABFKM-UHFFFAOYSA-N 604.788 4.268 30 40 KIEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)cc1)c1ccc(Br)cc1 19997839 JBAHIERLUVCNFJ-FQEVSTJZSA-N 505.796 4.013 30 40 KIEB CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)NCCCCC(=O)O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 70697621 RGRCGXGAKBKPIJ-HYXVBSEHSA-N 587.710 4.084 30 40 KIEB biogenic C=C1[C@H](C(=O)Nc2ccc(I)cc2)[C@H]1C(=O)Nc1ccc(I)cc1 97976815 VAKDIXJAPSSPRM-HOTGVXAUSA-N 544.130 4.275 30 40 KIEB C=CCN1C(=O)/C(=C/c2c(N3CCN(c4cccc(Cl)c4)CC3)nc3ccc(C)cn3c2=O)SC1=S 100762297 IODXDSSSNSCPMG-QNGOZBTKSA-N 538.098 4.370 30 40 KIEB O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccs2)/C1=C(\O)c1ccc(OCc2ccccc2)cc1 102549223 FROOJYKGRLLEHB-IUKMQXEJSA-N 504.608 4.081 30 40 KIEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc1OCC 409192825 CAKYIHJBAFKEMS-JJIBRWJFSA-N 523.611 4.162 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@@H](C)C(=O)O)c(OC)c1 409291189 WRFHLYKMWDPNAX-NSHDSACASA-N 508.756 4.118 30 40 KIEB COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@@H](C)C(=O)O 409305915 OMMMZPHSXALRGZ-ZDUSSCGKSA-N 532.391 4.208 30 40 KIEB CN(C)[S@](=O)(O)=C1C=CC(=NC(=O)CSc2nnc3n(Cc4c(F)cccc4Cl)c4ccccc4n23)C=C1 409416009 HAGVPCIOCONDSW-UHFFFAOYSA-N 573.075 4.117 30 40 KIEB COC(=O)COc1ccccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccc(OC)c(OC)c1)C3=O 604405367 RJJLUMTWXPDZME-RIMPEIONSA-N 516.502 4.313 30 40 KIEB biogenic CCCCOc1ccc(/C=N/N(CCC(=O)NC2CCCCC2)C2=NS(=O)(=O)c3ccccc32)cc1 9905664 DWPRVQNPGNOIRP-VFCFBJKWSA-N 510.660 4.490 30 40 KIEB CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)c1 20292411 ANFDXOOOXVWVFV-LYZGTLIUSA-N 534.653 4.490 30 40 KIEB C/C(=N/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccc(Cl)c(Cl)c1Cl 34706304 QJNCLRBBYLNUES-JJFYIABZSA-N 507.783 4.412 30 40 KIEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl 101316056 AOTMBIZSQATWAM-XWFMMPOZSA-N 550.283 4.436 30 40 KIEB COc1ccccc1[C@H]1[C@@]2(C#N)CN(C3CCCC3)C[C@@]1(C#N)C1=NCN(C3CCCC3)CN1C2=S 102803154 ZGGYDPSTKNDRMF-RYRVMRHHSA-N 502.688 4.272 30 40 KIEB C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)c1 103788866 DHJXPDNVVLUSGV-PHJXOXRPSA-N 546.954 4.006 30 40 KIEB CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(CC)C2=O)cc(I)c1OCC(=O)O 409062107 NRRPXOUUHGTLSQ-AJAIVCGRSA-N 596.399 4.475 30 40 KIEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)O 1531203691 BWWITBOWIQUNHV-OPVMPGTRSA-N 537.754 4.364 30 40 KIEB COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1Br 17991389 VCVCBLFBVKPWFA-ZLNRFVROSA-N 504.340 4.380 30 40 KIEB CCOC(=O)c1c(CSc2nc(N)c(C#N)cc2C#N)[nH]c2cc(Br)c(OC(C)=O)cc12 18247471 VQZDTEXCJBXQKP-UHFFFAOYSA-N 514.361 4.045 30 40 KIEB O=C(/C=C/c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1)c1ccc(Cl)c([N+](=O)[O-])c1 25424864 WPGUKIHPPSLSQA-RUDMXATFSA-N 502.932 4.425 30 40 KIEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(CC)CC)cc1 101294364 IKAMDCBJYNIGNW-CJJGVWJISA-N 506.599 4.176 30 40 KIEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2cccc(Br)c2)cc(OC)c1OC 102054631 OCXXRSNQSSSOSJ-ASSNKEHSSA-N 526.391 4.064 30 40 KIEB CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc(Br)c1O 169692378 YDVYJVMSOKSNOX-NQZBTDCJSA-N 582.513 4.463 30 40 KIEB C=CCN1C(=O)/C(=C/c2cc(OCC)c(OCc3ccccc3)cc2Br)C(=O)NC1=S 408903534 ZIGDMGPKSOEBQV-GZTJUZNOSA-N 501.402 4.240 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccccc1OCc1cccc(Cl)c1 408956976 RXMPEXDOWZQQIR-MEKONTDUSA-N 609.079 4.440 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OC)c1OS(=O)(=O)c1ccc(Cl)cc1 409067471 DFGVOPRQYLLHQT-HZHRSRAPSA-N 611.028 4.298 30 40 KIEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2C#N)c(I)c1 409131265 MXKWSRCRJMOVMH-OAQYLSRUSA-N 556.356 4.206 30 40 KIEB C[C@@H](Oc1c(Br)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-])C(=O)O 1531384544 IJKKXILGAQOONO-WOLHVBPDSA-N 537.326 4.468 30 40 KIEB COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C\c4cc(C)n(-c5ccccc5)c4C)c(=O)n32)c(OC)c1 1063027 OUKSHCPYIUTBNY-ZJTZAHLKSA-N 527.646 4.249 30 40 KIEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)c1 2637757 FMJAMETWGRQMAZ-UHFFFAOYSA-N 554.422 4.195 30 40 KIEB CCOc1cc(/C=N/Nc2nncn2/N=C/c2cc(I)c(O)c(OCC)c2)cc(I)c1O 8384926 CBHXKKBVMAYJHB-FTBZIBIRSA-N 662.226 4.024 30 40 KIEB C=CCn1c(SCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)nc2scc(-c3ccccc3)c2c1=O 13149243 OIWODHMMGDDQFS-FQEVSTJZSA-N 505.621 4.215 30 40 KIEB Cc1ccc(-n2c(=O)/c(=C\c3ccccc3OC(C)C)s/c2=C(\C#N)C(=O)Nc2cccc(C)c2)cc1 13512275 QBCKZAHPXBBKSV-FYIQHRETSA-N 509.631 4.445 30 40 KIEB CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(Oc2ccccc2)c1 16753599 AERIQNAUVOHISZ-AREMUKBSSA-N 500.551 4.390 30 40 KIEB Cc1ccc(S(=O)(=O)/N=C(/CN2CCCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2ccccc2)cc1 100770945 WECLQLQFDPKSDP-AJASBIQKSA-N 566.749 4.192 30 40 KIEB Cc1nn(CCC#N)c(NC(=O)c2ccccc2)c1[P@](=O)(Nc1ccc(Br)cc1)N1CCOCC1 101581926 ASXARZFUMXXNRE-DHUJRADRSA-N 557.389 4.383 30 40 KIEB CCCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)c1 102552894 ILVUFLMGZFCDDL-CJJGVWJISA-N 508.615 4.400 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(I)c1 408959491 ZXDIUPDBNLDGKN-FWRNFQNTSA-N 745.527 4.299 30 40 KIEB CN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)SC1=Nc1ccc(Br)cc1 408963472 ZQFHCYPXBVCKGC-NDMCFCFYSA-N 539.455 4.496 30 40 KIEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)cc1 409089020 LMJVERBWMJFVLQ-MGSPXPDISA-N 569.477 4.134 30 40 KIEB COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)ccc1OCc1ccccc1C#N 409275771 WRTOVWFTDQNSEO-OYKKKHCWSA-N 505.596 4.441 30 40 KIEB CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409281502 DSBNUCBHOBLIQC-AWEZNQCLSA-N 531.363 4.403 30 40 KIEB COC(=O)COc1c(OC)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1OC 409299599 QWZNNSHMOLXGFJ-UHFFFAOYSA-N 513.506 4.261 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1C 409345663 MPSQBGLUNKQBHU-GOSISDBHSA-N 507.616 4.171 30 40 KIEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(=O)c(Cc4ccc(OC)cc4)nn3c2=O)cc1C 1897657 PXOYKCSPGGSNIB-CEUNXORHSA-N 589.677 4.384 30 40 KIEB C#CCn1cc(/C=c2\sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21 2075943 UQGNVPJSCYMJCP-WWWKDLBZSA-N 558.663 4.470 30 40 KIEB N=C(N/N=C/c1ccc(Br)cc1)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O 3204710 OKPQLBHKXGMGMD-GTQIFZCBSA-N 510.211 4.135 30 40 KIEB COc1ccccc1NC(=O)/C(=C/N1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)SC1=S)C(C)=O 8665321 UUWXOJAFWFZUAS-HFNWTYOMSA-N 528.608 4.034 30 40 KIEB C[C@@H](NC(=O)/C(C#N)=c1\s/c(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)n1-c1ccccc1)c1ccccc1 100989186 AAODQZNUGBMULL-RISSESTESA-N 562.607 4.448 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C 102482914 BENGXMMJNIGCJR-NHFXJNLRSA-N 526.542 4.411 30 40 KIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 102525335 FBCHKDVKGDQRTM-SBXHHDGASA-N 504.539 4.128 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2Cl)cc1C 102720421 OIGCMOSIVHUPLY-MOBKVPTQSA-N 505.398 4.064 30 40 KIEB C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(c3ncccn3)CC2)c1 103050471 ZHGITTCQZJFJSO-UHFFFAOYSA-N 566.005 4.493 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Br)cc(Br)c4OCC#N)c(=O)n32)cc1OCC 408945272 NSGSSNBTAKWAHA-GSFLASDGSA-N 677.371 4.243 30 40 KIEB O=C1[C@H]2[C@H](C(=O)N1Cc1ccccc1)C1c3ccccc3C2(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc21 409142670 BINZGENIEDSBFP-MGYOKDNESA-N 553.618 4.026 30 40 KIEB N#Cc1ccc(NC(=O)[C@H](OC(=O)c2ccccc2Cl)[C@H](OC(=O)c2ccccc2Cl)C(=O)O)cc1 409381647 VEMKRHLSFGDZKW-RTWAWAEBSA-N 527.316 4.339 30 40 KIEB Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(O)cc2)cc1 9312058 UUIWCDPBYMPDPF-NDEPHWFRSA-N 528.605 4.190 30 40 KIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@]23C(=O)N(CCC)c2ccccc23)cc1C 9557645 ATBMQFJHUCRREX-IIMAJNMQSA-N 516.594 4.228 30 40 KIEB Cc1c(/N=C/c2ccc(/C=N/[C@H]3C(=O)N(c4ccccc4)N(C)[C@@H]3C)cc2)c(=O)n(-c2ccccc2)n1C 39383902 VIFVPQGGUKEPDA-CXZYVJGISA-N 506.610 4.305 30 40 KIEB C=CCn1c(=O)/c(=C2/Sc3ccccc3N2CC)s/c1=C1/C(=O)N(c2ccccc2)N=C1Nc1ccccc1 100500055 NBUBDLXIODJTNX-STJQTKKMSA-N 551.697 4.417 30 40 KIEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)ccc1O 102542911 AXYHWDORAHAXEV-DFXXOVSGSA-N 552.668 4.278 30 40 KIEB C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1cc(OC)ccc1OC)C(C(=O)OCC)=C(CCC)N=2 103827218 IDFSBHGCNFCUPX-ABBNRAPFSA-N 548.661 4.161 30 40 KIEB C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc(C(=O)O)cc3)c(OCC)c2)C1=O 409127619 OJKYRJZLQBDAJL-WOJGMQOQSA-N 501.333 4.204 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O[C@H](C)C(=O)O 409321125 DQPWQZWIEHNNPP-CQSZACIVSA-N 502.365 4.244 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@H]2c2ccc(O)cc2)nc1C 9086218 TWJMHFIVZWZDBP-HXUWFJFHSA-N 508.552 4.434 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc1OC 27529806 SLHNAKRVWMGWMG-WHEQGISXSA-N 507.568 4.360 30 40 KIEB Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2Cl)cc1 32507638 RKIAFGUGPLXWPR-PKBLUPHSSA-N 513.866 4.255 30 40 KIEB COc1ccccc1NC(=O)/C(C#N)=c1\s/c(=C\c2ccc(Cl)cc2Cl)c(=O)n1-c1ccccc1 100970557 MZEAHSPDAZMHIS-OXGSRFBUSA-N 522.413 4.356 30 40 KIEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OC 102493746 JIBGNEYAUDXSRC-NPJIAGGLSA-N 505.571 4.201 30 40 KIEB CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc(Cl)c1OCC(=O)OC 408797939 TZXZCNSPQSEGFK-GQAVQUARSA-N 504.948 4.223 30 40 KIEB C=CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1I 408918793 PDAXKOYYQMSTRH-MDWZMJQESA-N 599.184 4.060 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 408944594 GVANIYZRQNYMCF-GRNVDEMVSA-N 614.011 4.029 30 40 KIEB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cccc(OC)c3OCc3ccccc3C#N)c2=O)=N1 409040235 SPOUUQFJHFGJMA-XQNWCSQWSA-N 565.651 4.258 30 40 KIEB NC(=O)COc1ccc(Cl)cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409306912 SKTLULJVIOKIGS-UHFFFAOYSA-N 500.864 4.482 30 40 KIEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)C(=O)OC 409403282 HQUWIJKDONVVCU-QGZVFWFLSA-N 516.510 4.193 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OCC)c(O[C@@H](C)C(=O)OC)c([N+](=O)[O-])c1 1531278155 SCOFBOCTIGINPQ-JUCPORTRSA-N 561.389 4.241 30 40 KIEB C#CCOc1c(OC)cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531289433 GAZDCLWDAUFFRG-AZRQGOPLSA-N 513.348 4.484 30 40 KIEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OCCC)cc2)cc1 9008581 LBZUEHPNEOTNFK-CJJGVWJISA-N 508.615 4.018 30 40 KIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(OC)c(OC)c1 9135623 OXGZTVXVHQUJRW-SBXHHDGASA-N 508.571 4.222 30 40 KIEB COc1ccc(OCC(=O)/N=C(\NCCc2c[nH]c3ccc(Cl)cc23)Nc2nc(C)cc(C)n2)cc1 18222784 OZEPMRRPRHMCPX-UHFFFAOYSA-N 506.994 4.443 30 40 KIEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@H](C)NC(=O)c1ccccc1F 35147598 GHJIPQXUFLLREO-AWEZNQCLSA-N 503.987 4.487 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1 101314072 VCSLOERUAYXLCE-GGSJRRFCSA-N 568.092 4.217 30 40 KIEB CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)cc1OCC 102868816 NHYLVTBYAFSPBU-CZNAVJSXSA-N 525.598 4.494 30 40 KIEB COC(=O)COc1c(Cl)cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1OC 112255961 DZQWVSLNOCBJOW-OLDUAMTESA-N 530.964 4.127 30 40 KIEB CC(=O)O[C@H]1C[C@@H](O)C(C)(C)[C@@H]2C[C@H](OC(C)=O)[C@]3(C)[C@H](CC[C@]4(C)[C@@H](c5ccoc5)C(=O)[C@@H]5O[C@]534)[C@@]12C 118917142 LZMUZSFHEIXIJR-DJKYPWPNSA-N 528.642 4.187 30 40 KIEB biogenic,in-vitro CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/[C@@H]3CSc4[nH]c(=O)sc4[C@H]3c3ccc(OC)cc3)NC2=O)cc1 245242084 YPDKXOWRLACQJR-UBQCMPMESA-N 625.754 4.078 30 40 KIEB Cc1ccc(C2=NN(C(=O)COc3ccc(C#N)cc3)[C@](O)(C(F)(F)C(F)(F)C(F)(F)F)C2)cc1 408563208 JIBHQGVDHIIRJC-LJQANCHMSA-N 503.374 4.404 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1OC 408801529 UOKJNZNBUFDJMX-NTUHNPAUSA-N 524.154 4.443 30 40 KIEB COC(=O)C1=C(C)N(c2ccc(Br)cc2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccccc3)o2)C1=O 408831946 WJQGGIRICFOYFW-HYARGMPZSA-N 564.392 4.174 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4ccc(OCc5ccc(C#N)cc5)c(OC)c4)c(=O)n32)cc1OCC 408947644 QPBUKOXVROKFKS-CIZWETCVSA-N 625.703 4.275 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Cl)ccc1OCc1ccc([N+](=O)[O-])cc1 408953811 PBPUWGRAMYWBHC-CWQXXQLSSA-N 654.076 4.348 30 40 KIEB C#CCOc1c(Br)cc(Br)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC(=O)OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2 409034570 OGLPNYBYGPIJFB-ASZHOJRSSA-N 748.446 4.286 30 40 KIEB C[C@H](Oc1ccc([N+](=O)[O-])cc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O)C(=O)O 409287530 WEFFDYIONNSQOI-LBPRGKRZSA-N 517.336 4.099 30 40 KIEB CCOC(=O)[C@@H](C)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)cc1OC 409298418 ZKWRALGNOORIHT-GFCCVEGCSA-N 567.234 4.451 30 40 KIEB CCOc1ccc(C(=O)Oc2ccc(Cl)cc2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OCC 409407743 HCVZKESADARLKM-FLBGIQCYSA-N 508.958 4.498 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OCC)c(OCC(=O)O)c([N+](=O)[O-])c1 1531291986 CKAZHLBRYJNQHT-BRJLIKDPSA-N 547.362 4.154 30 40 KIEB COC(=O)[C@H]1O[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)[C@]2(C)C=O)[C@H](O)[C@@H](O)[C@@H]1O 1857787596 LHZZULHOQSQSJN-BTAYFLTASA-N 660.845 4.418 30 40 KIEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(Br)cc2)s1 9456085 PFQIGOVFZHWLJK-SFHVURJKSA-N 514.357 4.163 30 40 KIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@]23C(=O)N(CCCC)c2ccccc23)cc1C 9557647 PGGRWUKJQIJEBU-PMERELPUSA-N 518.610 4.476 30 40 KIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1 24081254 NOTAZYNDNYQXNV-SANMLTNESA-N 508.615 4.497 30 40 KIEB O=c1[nH]nc(CN2CCO[C@H](OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2c2ccc(F)cc2)[nH]1 27522252 FYADPUQVZFJTEM-RBUKOAKNSA-N 520.405 4.391 30 40 KIEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(OC)c(O)c1 100600159 VDEZNNIAKKOPBN-MMTVBGGISA-N 537.609 4.359 30 40 KIEB O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1)C1CC1 101299605 QFYLPNWKFGJNPN-AHFSYRQFSA-N 509.697 4.157 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(OC)cc2)nc1C 102886530 ODWIXSKISJGWPU-IWUDECAASA-N 520.563 4.196 30 40 KIEB Cc1cccc(C)c1N1C(=O)C(=O)[C@H](c2nc3ccccc3s2)/C(=N\c2cccc3c(O)nnc(O)c23)C1=O 104277595 NIJZYFRBIFCUDS-FFWDNNOUSA-N 537.557 4.266 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(OCC)c1 408944477 GPFDUHNICFWKAM-QGTRMHLLSA-N 694.654 4.215 30 40 KIEB CCOc1cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc(I)c1OCC(=O)OC 408962609 IHTLYSPRGUXSMI-WOJGMQOQSA-N 568.389 4.142 30 40 KIEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc(I)cc2)cc1 409124446 KMEFGMDYPZJMFG-FQEVSTJZSA-N 531.346 4.334 30 40 KIEB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1Br 409370391 QAXVNAKRDGYZCF-BKUYFWCQSA-N 511.397 4.082 30 40 KIEB Cn1c(=O)n(C)c2cc([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C/c3cc(F)c(F)c(F)c3)C5=O)ccc21 575443592 WUHXCFRDMCGCRP-PZEXIZOFSA-N 506.436 4.352 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCc2c[nH]nc2C)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C 1547139367 OMJASCBFVNSNRY-YMRMIJDXSA-N 624.046 4.343 30 40 KIEB biogenic CCCOc1ccc(/C(C)=N\NN/N=C(\C)c2ccc(OCCC)c(CN3CCOCC3)c2)cc1CN1CCOCC1 6500849 BJBFCYAGSDESDU-OEDDBACWSA-N 580.774 4.171 30 40 KIEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(CC)CC)c1 20357451 SUWOAIOYLFZOKF-AREMUKBSSA-N 506.599 4.333 30 40 KIEB CCOc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)cc(I)c1OCc1ccccc1Cl 97959477 OXIBBFPQEDAECE-JZHPBVHJSA-N 587.823 4.319 30 40 KIEB O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccc(Br)c2)/C1=C(\O)c1ccc(Br)cc1 101101127 KSEJRNFGWCXTMX-JBCNATCCSA-N 564.274 4.356 30 40 KIEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl 101303703 OISHDQCPFDADPO-VRVOZCJNSA-N 505.832 4.327 30 40 KIEB C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1cc(OC)ccc1OC)C(C(=O)OCC)=C(CCC)N=2 103827214 IDFSBHGCNFCUPX-CSJROMOCSA-N 548.661 4.161 30 40 KIEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 106004511 JPFCXQAUMHAWJY-HNNXBMFYSA-N 545.021 4.185 30 40 KIEB COc1ccc(CC/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)cc1OC 118920397 DUKDVBVPSCXKKO-PPUBNIMRSA-N 567.723 4.030 30 40 KIEB O=[N+]([O-])c1ccc(N/N=C/c2cc(Br)c(O)c(I)c2)c([N+](=O)[O-])c1 408737938 KVKANEIRVWCHIZ-OMCISZLKSA-N 507.038 4.022 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)cc(Cl)c1Cl 408945107 HFPOAHPACFHIGR-MTIFVZSESA-N 571.845 4.167 30 40 KIEB C#CCOc1c(I)cc(Br)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC)c(OCC)c1)C(C(=O)OC)=CN=2 408954509 XJBIROARKVCXHP-NXAROGRYSA-N 723.383 4.195 30 40 KIEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cc1OC 409121873 YTDBPCOHSIAYSA-DEDYPNTBSA-N 592.411 4.386 30 40 KIEB CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC#N)c(OCC)c3)C2=O)ccc1Cl 409154150 MVYVGTVXUMMIIT-MTJSOVHGSA-N 543.985 4.493 30 40 KIEB CCOC(=O)c1ccc(N=C2NC(=O)/C(=C/c3cc(Br)c(OCC#N)c(OC)c3)S2)cc1 409333741 IXYARZLOODEFNB-PDGQHHTCSA-N 516.373 4.428 30 40 KIEB C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(F)cc1)C(C(=O)OCC)=C(c1ccccc1)N=2 2174093 CCCCHJIIKHRHSE-YMWOEAMWSA-N 538.600 4.087 30 40 KIEB CCCOc1ccccc1/C=c1/s/c(=C(/C#N)C(=O)Nc2ccc(C)cc2)n(-c2ccc(C)cc2)c1=O 2379665 QTNQDAAXYARPGG-VIZUTLSDSA-N 509.631 4.446 30 40 KIEB COc1cccc(NC(=O)C[C@H]2S/C(=N/S(=O)(=O)c3ccc(F)cc3)N(c3ccccc3)C2=O)c1 8834207 AIRPMPWODVHQDE-RTGZZVAKSA-N 513.572 4.056 30 40 KIEB CC(C)CC[C@H](C)N1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\c1ccc(S(=O)(=O)N2CCOCC2)cc1 97982130 RAFORNYXYDPQNO-LOTPGWCESA-N 572.753 4.493 30 40 KIEB COc1cccc(NC(=O)C[C@H]2S/C(=N/S(=O)(=O)c3ccccc3)N(C3CCCCC3)C2=O)c1 101042442 LLTPKCUCDUNQRH-JXDROGBKSA-N 501.630 4.045 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccc(OCC#N)c(OCC)c4)c(=O)n32)cc1OCC 101310657 XXESSNTUCIZZCP-PQRKSKNISA-N 603.697 4.063 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]45)[C@H]3C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 229784277 DBLWBCVBSZTWIW-XMXDYINVSA-N 552.381 4.332 30 40 KIEB C[C@@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@@H]3O)C(=O)O 255285213 YTVGSCZIHGRVAV-OUECYJIFSA-N 514.659 4.340 30 40 KIEB biogenic,in-vitro C#CCOc1c(I)cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC 408792219 JRDYISIGQZPRCG-FQEVSTJZSA-N 541.341 4.053 30 40 KIEB C#CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cccc1OC 408805231 FBWDVZCTBHDEFT-YMWOEAMWSA-N 568.626 4.095 30 40 KIEB C#CCOc1c(I)cc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC 408843043 QBFAZVNSXRNGMD-OAQYLSRUSA-N 555.368 4.443 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cn(Cc2ccccc2C#N)c2ccccc12 408950565 MIHPUEHKTBGLTG-OPWCHSDXSA-N 622.682 4.082 30 40 KIEB CCOC(=O)COc1c(I)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1OCC 409037199 SMMURJCLDPFVNO-ONAMSPKSSA-N 560.204 4.346 30 40 KIEB COc1cc(N2CCCC2)c(OC)cc1/C=C1\SC(=Nc2ccc(N3CCOCC3)cc2)N(C)C1=O 409098415 ORAXLDROVKHHTO-NARSBJQYSA-N 508.644 4.374 30 40 KIEB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)ccc1OCC#N 409155238 CPQLBNSHPMVXBV-UNOMPAQXSA-N 516.373 4.425 30 40 KIEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)O 409301915 BWWITBOWIQUNHV-UHFFFAOYSA-N 537.754 4.364 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc(Br)c1OCc1ccccc1 1528843181 SFTNLTYEPBXAOU-WPKNITQLSA-N 507.384 4.424 30 40 KIEB C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccc3c(c1)OCO3)C(C(=O)OCC)=C(c1ccccc1)N=2 8437834 YJKAGXXEYNUWKO-KEBLUXQBSA-N 566.635 4.229 30 40 KIEB COc1cc(/C=C2/S/C(=N\c3ccccc3C)NC2=O)cc(I)c1OCC#N 13914636 VYWBGRLBGFANSH-GZTJUZNOSA-N 505.337 4.402 30 40 KIEB C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1ccccc1CC 34719937 ILJSIRBSRJSELN-UHFFFAOYSA-N 514.449 4.450 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccc(N5CCCCC5)o4)c(=O)n32)cc1OCC 101310686 HGJBQXQHIAKHRY-KJANZVAVSA-N 577.703 4.345 30 40 KIEB Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21 101313192 OBPHIRNNNDCHGI-KQELZWPXSA-N 511.438 4.049 30 40 KIEB CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(CC)CC)ccc1O 102929694 RPEUHWPKDKMHCQ-BFLOGMOSSA-N 508.615 4.268 30 40 KIEB C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl 108177602 DWVKRNFDCLUFGL-UXBLZVDNSA-N 573.031 4.103 30 40 KIEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](Cc5ccc(O)c([N+](=O)[O-])c5)C(=O)OC)CC[C@]4(C)[C@H]3CC[C@@]21C 118918715 GCCJBFBIMQSRGZ-VHNGNSEESA-N 607.704 4.200 30 40 KIEB COC1=C[C@@H]2[C@@H]3Cc4c(-c5cc(OC)c(O)c6c5C[C@@H]5[C@H]7C=C(OC)C(=O)C[C@@]67CCN5C)cc(OC)c(O)c4[C@]2(CCN3C)CC1=O 150391916 AXVVWZONCVUAPP-KTBTWKAMSA-N 656.776 4.017 30 40 KIEB COc1cc(/C=C/C(=O)c2ccc(N3C(=O)C[C@H](N4CCN(c5ccc(C(C)=O)cc5)CC4)C3=O)cc2)cc(OC)c1OC 215740965 TVYOQTHUHNXMEL-FKXIABOPSA-N 597.668 4.265 30 40 KIEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc(I)c1OCc1ccccc1 408722486 JMSZHQSEMWUTOX-LYGZAUHZSA-N 542.373 4.410 30 40 KIEB C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)c1 408770036 RYLHUWHZOQRMTJ-OXWVMCNISA-N 537.641 4.447 30 40 KIEB CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccc(OCC#N)c(OC)c3)c2=O)=N1 409033907 MIEIVWHEGPUINZ-GVMLUORFSA-N 582.078 4.151 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 409373329 GZKPRGNUIRFNTQ-LPYMAVHISA-N 517.494 4.166 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)C(=O)O)c([N+](=O)[O-])c1 1531242310 CPFJRTACKJGWAZ-ZGUVFNMESA-N 517.336 4.144 30 40 KIEB CCOc1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3cc(C)cc(C)c3)n(-c3ccccc3)c2=O)cc1OC 2430005 NIDQILYOIWQIJV-DSQDTXNJSA-N 525.630 4.065 30 40 KIEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cccc(Br)c2)cc(OC)c1OC 18198188 YILODDKXIDHTNI-JLCFBVMHSA-N 511.376 4.482 30 40 KIEB Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(OCc3ccccc3)cc2)c1 32508177 QGLLRIZXBVGURW-DKMLNRGDSA-N 506.649 4.418 30 40 KIEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(Br)cc1 102549811 QNULDGIXEYEXDN-ZHHPLPSFSA-N 529.431 4.374 30 40 KIEB N#C/C(C(=O)Nc1ccccc1)=c1/s/c(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)c(=O)n1-c1ccccc1 103100001 UKRHYLVLFHDPOI-LBHQOOBVSA-N 534.553 4.209 30 40 KIEB Oc1c(Br)cc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCCC3)[nH]2)cc1Br 408725722 GXRFFVQYUYGISZ-FSJBWODESA-N 533.228 4.314 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@@H]1c1cccs1 408727112 PWHYDRMZMXPHGY-CRCYZHLCSA-N 571.680 4.319 30 40 KIEB CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Cl)c1OS(=O)(=O)c1ccccc1 408886927 KCBMIXZJNISKSA-BUVRLJJBSA-N 509.005 4.127 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc24)C(C(=O)OCC)=C(C)N=3)ccc1O 408998974 RACFUAHAIRKSPU-GKKFRVOYSA-N 540.641 4.394 30 40 KIEB N#CCOc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1I 409402983 KADXREXZLPCQJP-UHFFFAOYSA-N 506.303 4.453 30 40 KIEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 109148023 LTFDFEBHNHKZOQ-INIZCTEOSA-N 530.050 4.285 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc1OC 408799249 GXCCOSCFGQBGSL-NTEUORMPSA-N 503.736 4.098 30 40 KIEB CCOC(=O)COc1c(I)cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1OC 408967344 VCZGUEVGFRQLPO-WOJGMQOQSA-N 552.390 4.442 30 40 KIEB Cc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(/C=N/N5C(=O)[C@@H]6[C@H]7C=C[C@@H]([C@@H]8C[C@H]78)[C@H]6C5=O)(c5ccccc54)[C@@H]3C2=O)c([N+](=O)[O-])c1 409031582 HMVPBRBGAFLHQH-XNVHOFJASA-N 624.653 4.493 30 40 KIEB C#CCOc1c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Br)cc1OC 409156498 NYXWQLMYNBJRLF-YBFXNURJSA-N 515.385 4.453 30 40 KIEB N#Cc1ccc(NC(=O)[C@@H](OC(=O)c2ccccc2Cl)[C@H](OC(=O)c2ccccc2Cl)C(=O)O)cc1 409381650 VEMKRHLSFGDZKW-SFTDATJTSA-N 527.316 4.339 30 40 KIEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)OC 1531384450 HQUWIJKDONVVCU-SSGLAOATSA-N 516.510 4.193 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)nc1C 8817148 FVTGAFULAIEJAF-HXUWFJFHSA-N 508.552 4.428 30 40 KIEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl 32639241 LFZTZKZIXLTNKF-XWFMMPOZSA-N 505.832 4.327 30 40 KIEB COc1ccc(-c2c3c(n([C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)c(=S)c2C#N)CC(C)(C)CC3=O)cc1 82185279 WSSGXWNHOKWEQA-FVWOGQTJSA-N 668.721 4.176 30 40 KIEB Cc1c(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)c(N2CCN(c3ccc(F)cc3)CC2)n(C)c(=O)c1C#N 97946772 JXUSDFYKAWUSSB-XYGWBWBKSA-N 559.692 4.433 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)c3cc(Br)ccc3O)=C(O)C(=O)N2CCN(CC)CC)cc1OC 101162913 YFSIPMMQUIQOJA-QHCPKHFHSA-N 547.446 4.482 30 40 KIEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1 102652366 RXLMOFZUZUHXML-HOGKFDNTSA-N 550.589 4.424 30 40 KIEB Cc1ccc(S(=O)(=O)NC2=C/C(=N/S(=O)(=O)c3c(C)cc(C)cc3C)c3ccccc3C2=O)cc1 102896839 UJWYRKRHVJTTQT-VYIQYICTSA-N 508.621 4.157 30 40 KIEB O=C(Oc1cccc(/C=N\Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 103762609 UHPDWELUOUKDPA-VEILYXNESA-N 575.586 4.334 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2OCCC)C(C(=O)OCCOC)=C(C)N=3)cc(OCC)c1O 409010557 BYQSFEAEBPANDC-QVOHLBINSA-N 622.740 4.055 30 40 KIEB O=C1[C@H]2[C@H](C(=O)N1Cc1ccccc1)C1c3ccccc3C2(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c2ccccc21 409227662 ZMWNQEUPAFDIJW-KAHKMJHPSA-N 579.656 4.272 30 40 KIEB COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(=O)N1CCOCC1 409286856 QZLNVRDPEYANQR-UHFFFAOYSA-N 636.341 4.347 30 40 KIEB CCOc1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)N1CCOCC1 1531249385 ACBNVVBZRFKZHG-DSWROXKMSA-N 571.472 4.191 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1OCC(=O)OC 1531340556 IBPLYGJAQCPBMM-WEPAEKJRSA-N 515.408 4.173 30 40 KIEB CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 38204345 XVCBDKZRYRLOJE-GPASJLMESA-N 516.594 4.068 30 40 KIEB Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)NCCN2CCOCC2)cc1 98042815 FRKZDCSJAQAROM-WJOKGBTCSA-N 544.696 4.367 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(C(=O)OC)cc2)nc1C 102652990 UTXWMTCEEJOFEC-PMLJWHLSSA-N 562.600 4.365 30 40 KIEB C=CCOc1c(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cccc1OC 109382086 GTDWNZJYZONNMT-CSJROMOCSA-N 578.687 4.168 30 40 KIEB CCOc1ccc(N=C2NC(=O)/C(=C/c3cc(I)c(O)c([N+](=O)[O-])c3)S2)cc1 408741565 MTSJMIFFDGXGAE-DHDCSXOGSA-N 511.297 4.195 30 40 KIEB N#CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1I 408857757 MMKWCQUGLWAJGN-DHZHZOJOSA-N 558.184 4.332 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1 408940400 BZRWUSWTXAQQPR-JEUQEEEISA-N 775.553 4.308 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 408944591 GVANIYZRQNYMCF-FJPUGJPESA-N 614.011 4.029 30 40 KIEB CCOc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)cc1[N+](=O)[O-] 409283132 RBRVZRFZDAPCIL-UHFFFAOYSA-N 510.142 4.419 30 40 KIEB C[C@@H](Oc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-])C(=O)O 409304527 LKUWOFJIOUCDCF-GFCCVEGCSA-N 517.336 4.099 30 40 KIEB CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C 1560409991 CISDHFHWKLRLFB-CUKFTGCTSA-N 520.042 4.045 30 40 KIEB CCOc1ccc(Br)cc1/C=c1/s/c(=C(\C#N)C(=O)N[C@H](C)c2ccccc2)n(-c2ccccc2)c1=O 1881408 VQHXPXXTZCBYSY-UHTQDNTDSA-N 574.500 4.441 30 40 KIEB O=C(COC(=O)c1cc2c(s1)CCCCC2)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1 16044344 QZYUDLXVTYXPQB-UHFFFAOYSA-N 503.646 4.063 30 40 KIEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@@H]3c2cccnc2)cc(OC)c1OC 22824180 WFJCULUWPBMGBW-RNODOKPDSA-N 501.465 4.133 30 40 KIEB O=C(N[C@@H](CS)C(=O)O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc(Cl)c3)N2C1=O 70706108 KDMINFWRIYXXDF-RSEQLOHWSA-N 575.046 4.417 30 40 KIEB biogenic COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@H]2c2ccc(OC)c(OC)c2)nc1C 102506415 BOMNHLPRYGWZTN-JBCNATCCSA-N 538.578 4.199 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c(C)c1 102538644 XDQMFLYIGMCBLW-SBXHHDGASA-N 504.539 4.046 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2cccc(OC)c2)nc1C 102881131 VALSNQBYWFCEQY-NHFXJNLRSA-N 508.552 4.190 30 40 KIEB C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@@H]1c1cc(Br)ccc1OCc1ccccc1C#N 408568842 UXCWGDZGLUJDKA-LXISHSFJSA-N 533.382 4.468 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccccc4OCC#N)c(=O)n32)cc1 408920278 IAMIRCDOPDUKJW-RBRLEXCSSA-N 550.640 4.175 30 40 KIEB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3ccccc3OCc3ccc(C#N)cc3)c2=O)=N1 409037189 XWNJUOUVONEGQA-XQNWCSQWSA-N 535.625 4.249 30 40 KIEB NC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc3cc(Br)ccc3o2)nc2ccccc2c1=O 409284659 MBCLVQZWHVRNMZ-UHFFFAOYSA-N 562.336 4.227 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\SC(=S)N(NC(=O)c3ccc(OC)cc3)C2=O)cc1OCC 409347575 QGULDMRYBJZENI-UYRXBGFRSA-N 547.452 4.415 30 40 KIEB COC(=O)C[C@@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1cccc(O)c1 524731020 GXEFTNRGHRTTHR-PLQDTCIUSA-N 516.930 4.145 30 40 KIEB biogenic COc1ccc2c(c1)c(/C=C1/Oc3c(ccc4c3[C@H](c3cccc(OCC(N)=O)c3)CC(=O)O4)C1=O)cn2C 1547138131 OMBVCKBFHKWSBQ-CVROGOTKSA-N 524.529 4.108 30 40 KIEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(CC)CC)cc1OCC 101310457 PPPICFLXEWEHJJ-ONQGDUAMSA-N 536.625 4.185 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)nc2sc(CC)cc2c1=O 103067271 LJGNPRIEHQJFFE-UHFFFAOYSA-N 546.740 4.420 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OCC)c1OS(=O)(=O)c1ccccc1 409070141 ZREKXAVIGWOBFS-HZHRSRAPSA-N 577.571 4.156 30 40 KIEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OC)c3)C2=O)cc1OC 409154648 PLCKXQMUTKZUDT-RGVLZGJSSA-N 516.959 4.375 30 40 KIEB NC(=O)COc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409286740 ZRUNIKCDUUXKFH-UHFFFAOYSA-N 562.336 4.227 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)OC(C)C)c([N+](=O)[O-])c1 409287040 RYWWMSUVHBOWQQ-UHFFFAOYSA-N 551.781 4.496 30 40 KIEB COc1cc(/C=C\c2nc(O)nc(O)c2[N+](=O)[O-])cc(I)c1OCc1ccccc1C#N 409309549 IXBWBQDOCCVRIA-SREVYHEPSA-N 546.277 4.030 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)OC)c([N+](=O)[O-])c1 409326762 NUKJTBBPNCKIAY-KGLIPLIRSA-N 531.363 4.403 30 40 KIEB C=CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 4209197 YXXPGFCECXMYMO-DHDCSXOGSA-N 538.725 4.184 30 40 KIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(O)c(OC)c2)cc1Cl 16733672 GBNRSRDZHMOEOV-HSZRJFAPSA-N 502.995 4.373 30 40 KIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(C(=O)OC)cc1 20219868 OJMUXONSQMFQKD-HSZRJFAPSA-N 506.555 4.148 30 40 KIEB CCOc1cc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc([N+](=O)[O-])c1O 97939686 BSHIRVNLOWTBNK-IQMFZBJNSA-N 528.583 4.312 30 40 KIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C(=O)OC)cc2)cc1Cl 102873911 UIXXBONBMMEDGT-AYWGPLOBSA-N 523.973 4.234 30 40 KIEB Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c3ccccc32)cc1 408865989 CZXMZHCKFKUYCN-GCSNSUEZSA-N 553.618 4.339 30 40 KIEB C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccccc3Cl)c(OC)c2)C(=O)NC1=S 408902859 MKAYEVQMFXRPFD-OQLLNIDSSA-N 568.820 4.345 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c(OCC#N)c(Br)c4)c(=O)n32)cc1OCC 408936612 PIHNVQZRJHNFLS-HIFDDZRDSA-N 677.371 4.243 30 40 KIEB C#CCOc1c(Cl)cc(Cl)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OCC)c(OCC)c1)C(C(=O)OC)=CN=2 408938328 HPSDWADKWCEYAS-JDQXFBDKSA-N 587.481 4.134 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(OC)c(OCc2ccc3c(c2)OCO3)cc1Br 408950808 MRBMGWFCJIDTOD-MYMIHIRTSA-N 727.565 4.286 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OC)c1OCc1ccc(Cl)cc1 408958331 VSSNVWVYCOXWII-SPTQHHDASA-N 639.105 4.448 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 408959384 ZLZXXMHLUZCDFW-OGMXMDSPSA-N 614.011 4.029 30 40 KIEB C#CCOc1c(I)cc(Br)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2 409037520 CWMFDTJPSSZLPB-IMEWXKHHSA-N 663.331 4.177 30 40 KIEB C=CCn1c(C)c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 409040279 HQALLISVSDMVKX-CTHKJOMYSA-N 629.735 4.198 30 40 KIEB Oc1c(I)cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1I 409099571 QZYNVNQXCOTTJD-DENHBWNVSA-N 533.029 4.461 30 40 KIEB C#CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC 409104850 IVDZPRGRSIJLLJ-OWXSRONMSA-N 675.976 4.382 30 40 KIEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)c(I)c1 409287828 ZSQLQZKMCUOZBX-UHFFFAOYSA-N 584.208 4.407 30 40 KIEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCc1ccccc1 409364808 MBGNWVFRUPMHSY-UHFFFAOYSA-N 527.318 4.177 30 40 KIEB COC(=O)[C@@H]1C[C@@]23CCC[N@@+]4(CC(=O)c5ccc(OC)c(OC)c5)CC[C@@]5(c6ccccc6N[C@]15CC2)[C@H]34 524731363 UIXRDYIGJLVOGC-JSIVDJJUSA-N 517.646 4.345 30 40 KIEB biogenic C=C1[C@H](C)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)C[C@@H]2C(=O)C(O)=C(C)[C@@H]2[C@H](C)CC=C[C@@H]3[C@H]1O 1772591384 VROGJHMZKMLYET-ZLHTUQJXSA-N 528.649 4.197 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1Cl 9065544 DYDPXTHVNQJWJJ-SBXHHDGASA-N 513.034 4.400 30 40 KIEB COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc(OC)c1OC 9463070 MXSDLGIUIDEFLW-RUZDIDTESA-N 517.534 4.262 30 40 KIEB COc1cc2c(cc1OC)[C@H](c1cc(OC)c(O)c(OC)c1)[C@H]1C(=O)OC[C@@H]1[C@@H]2Nc1ccc(C#N)cc1 31840887 WGEAIKSPJFUISL-GIIILEAUSA-N 516.550 4.386 30 40 KIEB CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)ccc1OCC(=O)O 32115620 CPXWPIUCRDZPSC-UHFFFAOYSA-N 525.598 4.319 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(Br)c(OCC)c(OC)c1 49605164 OPFDPTMHNSIUPF-CCMJGWDWSA-N 536.419 4.033 30 40 KIEB C=CCn1c(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)nc2scc(-c3cccs3)c2c1=O 96021665 FIIXCKLAKXFIOD-UHFFFAOYSA-N 526.665 4.042 30 40 KIEB COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 97960288 BKKBRQPVACFIDB-JIDDHEAESA-N 533.562 4.283 30 40 KIEB C=CCn1/c(=N/C(=O)c2cc(OCC)c(OCC)c(OCC)c2)sc2cc(S(C)(=O)=O)ccc21 100874557 AFJUVROXIVTOOF-IZHYLOQSSA-N 504.630 4.230 30 40 KIEB CCOc1ccc([C@@H]2C(C(=O)c3cc(Br)ccc3O)=C(O)C(=O)N2CCN(CC)CC)cc1OC 101162912 YFSIPMMQUIQOJA-HSZRJFAPSA-N 547.446 4.482 30 40 KIEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@H]2c2ccc(O)cc2)nc1C 101278045 VABXUQZZBPBJDT-JBCNATCCSA-N 520.563 4.443 30 40 KIEB Cc1cc(/C=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c(C)n1-c1ccc(I)cc1 102983757 PESUNJPVRLAHKT-MFKUBSTISA-N 609.446 4.074 30 40 KIEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](C(=O)OCC)[C@H](O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118918674 IQENTYZAPUXXJH-WUENUNBUSA-N 576.734 4.468 30 40 KIEB CC(=O)c1ccc(N2CCN(C(=O)c3sc4nc(N)c(C#N)c(-c5ccsc5)c4c3N)CC2)cc1 215758088 LZAQERSOYFUUGW-UHFFFAOYSA-N 502.625 4.226 30 40 KIEB C#CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1I 408824033 GQGPEVHEXDTUQN-XOYGFPHKSA-N 724.358 4.328 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(Br)cc4)c(=O)n32)cc1 408859343 VZMMGCDONRZRAH-RNHBDSLOSA-N 539.451 4.126 30 40 KIEB COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C/c2ccc(CNS(=O)(=O)c3ccc(C)cc3)o2)C1=O 408866393 IBUCVWVXDLNDFS-BUVRLJJBSA-N 506.580 4.252 30 40 KIEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)cc1OCC 408957358 STOIGWGMOXLBDG-MFCBUNOESA-N 625.541 4.369 30 40 KIEB COc1cc(Br)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1OCC(=O)N1CCOCC1 409298549 ZSYRNHVWVAEIKX-UHFFFAOYSA-N 636.341 4.347 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCC(=O)Nc1ccccc1F 409403585 IMFDAAQGNKLBKL-PCNTZYQVSA-N 556.388 4.145 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1O[C@@H](C)C(=O)OC 1531269688 CVXUMRKOBRQYJJ-IXORVSQSSA-N 516.392 4.333 30 40 KIEB Cc1cc(Br)ccc1SCC(=O)OCC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1 97979367 YLSMHIZZTIZBOL-UHFFFAOYSA-N 568.515 4.282 30 40 KIEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2cccnc2)cc1 101288348 YHTKOSCPDJXZJB-YDJIHCHBSA-N 505.552 4.214 30 40 KIEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(O)cc2)ccc1OCc1ccccc1 102539808 PGMAMVSYXRACIX-MIOXIQPJSA-N 542.632 4.424 30 40 KIEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)c(OC)c2)cc1C 102929342 RZGCCJVVRJJGDK-UUALVTFQSA-N 538.641 4.032 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1OC 408764938 AOJUPUCYFQBBLK-ZFWDJNJRSA-N 629.529 4.151 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1 408956362 RHGGKEJHIBGMHE-RMTYXQARSA-N 684.102 4.356 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCc4ccc(C#N)cc4)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409035017 OOXSOSBIZAFEHI-PNUVFATHSA-N 667.740 4.199 30 40 KIEB C[C@@H](Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-])C(=O)O 409406979 RWFSIBMOCPZRBW-CQSZACIVSA-N 537.326 4.468 30 40 KIEB C=CCOc1c(I)cc(/C=c2/sc3nc4ccccc4n3c2=O)cc1I 8439232 JHOIPXXAUDDVLI-MHWRWJLKSA-N 586.192 4.231 30 40 KIEB COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 79221126 KEJVUFZLGHSFGK-MTQKMMKZSA-N 665.780 4.319 30 40 KIEB biogenic C=CCn1c(=O)/c(=C2/Sc3ccc(OC)cc3N2CC)s/c1=C1/C(=O)N(c2ccc(Cl)cc2)N=C1C 100505346 ZRRKRAIOIKFIQQ-AERNQAQFSA-N 539.082 4.029 30 40 KIEB O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F 101311616 MOEURQOTKPFEOG-LHUFXSHWSA-N 517.829 4.086 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C 102527610 PPYYPYZITFGMST-WOOAAIBNSA-N 523.523 4.090 30 40 KIEB CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(C)=O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O 263608700 UGKRWMODVPEVNZ-RUEVTJGESA-N 779.836 4.421 30 40 KIEB CCOc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccccc1I 408727658 REEBPKIVFSTTDC-NDZAJKAJSA-N 657.513 4.367 30 40 KIEB CCOC(=O)COc1c(Cl)cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OCC 408787562 BVTVZGMKQBRBLP-QFIPXVFZSA-N 511.958 4.422 30 40 KIEB CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc(I)c1OC 408789148 OFMABEJIBQVMGI-IBGZPJMESA-N 531.346 4.440 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccccc3C#N)c(=O)n2[C@H]1c1ccc(F)cc1 408801112 TVNNERWCSTVWRR-FUFNRSNVSA-N 553.615 4.388 30 40 KIEB C=CCOc1c(I)cc(/C=C2\SC(NC(=O)CC)=C(C(=O)OCC)C2=O)cc1I 409078826 JNJVZJZWJTYAOY-UVTDQMKNSA-N 639.249 4.418 30 40 KIEB CN1C2=C(C(=O)CCC2)C(c2cc(Br)cc(Br)c2OCC(N)=O)C2=C1CCCC2=O 409248961 GEDURAQYFOSMSF-UHFFFAOYSA-N 538.236 4.119 30 40 KIEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1cccc([N+](=O)[O-])c1 409354553 HQAIWBNFFIKRBJ-UHFFFAOYSA-N 540.286 4.142 30 40 KIEB N#Cc1ccccc1NC(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1 3245013 CBRPFGRVIYXDJN-DEOSSOPVSA-N 500.942 4.216 30 40 KIEB CC(C)OCCCn1/c(=N/C(=O)c2ccc(Cl)cc2Cl)c(C#N)cc2c(=O)n3ccccc3nc21 11690865 HCNNJVDHHIFEQT-JBASAIQMSA-N 510.381 4.384 30 40 KIEB COCCCN1C(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N/c1ccccc1OC 12601050 OPBIGZKDKAGNLZ-FOFUNRBPSA-N 506.422 4.455 30 40 KIEB COc1ccc2[nH]cc(CCN/C(=N\C(=O)COc3ccc(Cl)cc3)Nc3nc(C)cc(C)n3)c2c1 18063593 HFNRIWNRYWDASX-UHFFFAOYSA-N 506.994 4.443 30 40 KIEB CCCC[C@H](NC(=O)[C@@H](C)NC(=O)CCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O 70696924 OFARKSZXSODUMO-QCRBBWSISA-N 572.743 4.475 30 40 KIEB biogenic C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 223237538 LFWHTKUPHDMBTE-WJOKGBTCSA-N 589.758 4.355 30 40 KIEB COc1cc([C@@H]2[C@H](C)N[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc(Cl)c1OCc1ccccc1C#N 408568121 HSUQOCLOUOVMHC-DLXDESGFSA-N 518.957 4.367 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(OCc2ccccc2)c(OC)c1 408941262 CPCDANLTURGEOM-ICFTWWIISA-N 730.556 4.399 30 40 KIEB O=C(O)COc1c(Br)cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1Br 409063957 FJDVVAJYLIGLDI-UHFFFAOYSA-N 583.229 4.173 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)OC 409309563 JBPAUCRHXQJCOX-LBPRGKRZSA-N 551.781 4.496 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1F 409355145 JFKOXXADJFTSDZ-UHFFFAOYSA-N 534.411 4.035 30 40 KIEB COc1ccc2[nH]c3c(=O)n(/N=C/c4ccc(OC)c(COc5ccc(NC(C)=O)cc5)c4)cnc3c2c1 2283812 ROBIGVDOIRLEQQ-AMVVHIIESA-N 511.538 4.315 30 40 KIEB Cc1ccc(C)c(N2C(=O)C(=O)[C@H](c3nc4ccccc4s3)/C(=N/c3cccc4c(O)nnc(O)c34)C2=O)c1 8655860 YCNXHSFIIYQBPS-XLQWAHJQSA-N 537.557 4.266 30 40 KIEB COc1c(N2CCN(/C(S)=N\c3ccc(F)cc3)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 8672663 XXWVTKABRGAPIY-CQSZACIVSA-N 528.581 4.449 30 40 KIEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(Cl)cc1 9008327 QSDDNCFBLFAMEB-HFEWCJDKSA-N 502.011 4.225 30 40 KIEB CC1(C)C[C@H]2C[C@](C)(CN2S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3sccc3C#N)c2)C1 13128880 JRSDGWVTTINWSM-UUOWRZLLSA-N 501.630 4.005 30 40 KIEB O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 32639426 VDMRGEJTMRGFNX-MALQWJOCSA-N 504.939 4.039 30 40 KIEB COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl 101311095 WKIKTHZBFIZFFM-FTSIUXGHSA-N 518.966 4.212 30 40 KIEB C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)cc1OC 163627932 JESZYWXGYCWEDL-CBYYHRJHSA-N 629.529 4.151 30 40 KIEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(I)c1OCc1ccc(C(=O)O)cc1 408929607 LNWPBLIBNNCNST-DAZATKBVSA-N 552.390 4.499 30 40 KIEB CCCOC(=O)C[N+](C)(C)CCOCCCCCCCCCCOCC[N+](C)(C)CC(=O)OCCC 4217358 OKWOHDNJBYOHNZ-UHFFFAOYSA-N 518.780 4.200 30 40 KIEB in-man COc1cccc(NC(=O)C[C@@H]2S/C(=N/S(=O)(=O)c3ccc(F)cc3)N(c3ccccc3)C2=O)c1 8834208 AIRPMPWODVHQDE-BPMVYWJCSA-N 513.572 4.056 30 40 KIEB COc1ccc(OC)c(NC(=O)C[C@H]2S/C(=N/c3ccc(Cl)cc3)N(C[C@H]3CCCO3)C2=O)c1 15910790 HFEAFNNEIPBDFK-BVKOWVGQSA-N 504.008 4.497 30 40 KIEB CC1=NN(c2ccccc2)C(=O)[C@@H]1/C(=N/O)c1ccc(/C(=N\O)[C@@H]2C(=O)N(c3ccccc3)N=C2C)cc1 100933126 ALVGOIQKBSNJRD-AVDJKUKHSA-N 508.538 4.121 30 40 KIEB Cc1ccc(S(=O)(=O)NN=C2[C@H]3CC=CC[C@@H]3C(=NNS(=O)(=O)c3ccc(C)cc3)[C@H]3CC=CC[C@H]23)cc1 104222638 JWLBJYRHQFHKIF-CQJMVLFOSA-N 552.722 4.451 30 40 KIEB C[C@]12C=C/C(=N/OCC(=O)N[C@@H](C(=O)O)[C@H](O)c3cccc([N+](=O)[O-])c3)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 118919106 VASFEDBSYKTXKX-NKLUUBSFSA-N 581.666 4.060 30 40 KIEB O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@H]1C=Nc1ccc(Br)c(Cl)c1 408536560 SBOZRCWUTXBDIY-LBPRGKRZSA-N 546.546 4.309 30 40 KIEB C=CCOc1c(Br)cc(Br)cc1/C=N\N[C@H](O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC 408940847 CMBIQKQCGCQPCX-PAMIDSDESA-N 682.366 4.297 30 40 KIEB CCOc1cc(/C=N\N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccc(C#N)cc1 408955835 QWXHUPGELQYNRS-XWLJFQIRSA-N 643.697 4.056 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2cccc(Cl)c2)c1C 408957139 SIHVGLRCFRUFGI-HYUKBEJDSA-N 596.084 4.268 30 40 KIEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(I)c(O)c(OC)c2)C1=O 409007129 OCTPZGZCFFJMQZ-BOPFTXTBSA-N 565.385 4.175 30 40 KIEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(Br)cc(OCC)c2O)C1=O 409050810 ACWOGCZDYDIIEJ-BOPFTXTBSA-N 518.385 4.415 30 40 KIEB COC(=O)[C@@H](C)Oc1cc(Br)c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC 409306648 RGFUGXQNKFRWQT-LLVKDONJSA-N 553.207 4.061 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC#N)c([N+](=O)[O-])c1 409326991 PQFVCQIQZNGZLW-ZDUSSCGKSA-N 514.336 4.374 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@H](C)C(=O)O)c([N+](=O)[O-])c1 409332587 HISYQSSUZIRBKV-QWHCGFSZSA-N 547.362 4.323 30 40 KIEB C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1 409403534 IJJPCVKBRHBCSF-WIHVIGOGSA-N 500.551 4.232 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OC)c(OC)c1 1531317886 XTDFQAJQTLTPPH-KWRYHKOTSA-N 502.365 4.115 30 40 KIEB COC(=O)C1=NO[C@]2(/C(C)=N\OC(C)=O)[C@H]1C[C@@H]1[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 5225389 WDBOBNMZFPNSTI-LDNHJNRFSA-N 514.619 4.344 30 40 KIEB biogenic COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 32504394 ZVXXBMQBXMXLFL-JANAKYDUSA-N 508.621 4.332 30 40 KIEB Cc1cc(C)cc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 101309481 JKYQBOICYNIBNA-SSBBOGBISA-N 543.711 4.041 30 40 KIEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccc(C(C)C)cc1 102870770 QLQRAUVFFJOXAK-IUKMQXEJSA-N 526.655 4.053 30 40 KIEB COC(=O)c1cc(C(=O)/N=C2\c3ccccc3CN2c2cccc(S(=O)(=O)N3CCCCC3)c2)cc([N+](=O)[O-])c1 102928322 CWDHGFIEMKXKNY-PBBVDAKRSA-N 562.604 4.163 30 40 KIEB Cc1c(/N=C/c2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(=O)n(-c2ccccc2)n1C 103763333 YNDRBQCGMUKMHW-FDAWAROLSA-N 554.607 4.194 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCc3ccc(C#N)cc3)c(=O)n2[C@H]1c1ccc(F)cc1 408815634 SVXAFHQVXXJRDO-FUFNRSNVSA-N 583.641 4.397 30 40 KIEB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(I)c(OCc3ccccc3C#N)c(OC)c2)C1=O 409098640 QYIWSQJJZZKDPD-BUESGFEBSA-N 578.384 4.348 30 40 KIEB C[C@H](Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-])C(=O)O 409406976 RWFSIBMOCPZRBW-AWEZNQCLSA-N 537.326 4.468 30 40 KIEB Cc1c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Br)cc2)cnn1-c1ccccc1 9334262 GGEBZOKNVTZQBO-QFIPXVFZSA-N 509.404 4.083 30 40 KIEB C=CCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 13678365 TWSJUMOCYRRTJN-UHFFFAOYSA-N 510.443 4.090 30 40 KIEB C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@@]23C(=O)Nc2ccccc23)c1 59485896 NHTZQXFLDCOHMO-GLKSXAEWSA-N 505.574 4.266 30 40 KIEB biogenic C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCN(Cc3ccccc3)C4)cc2)C[C@@H](C)O1 97963473 STUYVSFBUQKXOL-WOJBJXKFSA-N 550.706 4.228 30 40 KIEB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3[C@H]3C=C(C(=O)c4ccccc4)C=CN23)cc1 100869901 OAETZNRMJJHRAN-HPQIJTKRSA-N 518.569 4.382 30 40 KIEB COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCN(C)C)cc1 102696172 HYAAEKHBIQXJIB-UUALVTFQSA-N 528.605 4.344 30 40 KIEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@H]2c2cc(Br)c(O)c(OC)c2)nc1C 102895942 YAXRBMXJEWJEIJ-LFVOPCPISA-N 617.430 4.112 30 40 KIEB C[C@]12CC/C(=N\OCC(=O)NCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2O 118918532 YDSNQFWQNLJZJS-HPZNRGIFSA-N 606.764 4.172 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)c(I)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408832172 RLUVSKRNRMMMRS-XSZPGNIMSA-N 643.503 4.092 30 40 KIEB CCOC(=O)COc1c(Br)cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc1OC 408929047 GQBNBQTYGOGRNY-KQEJLNDGSA-N 590.496 4.470 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(I)c1 408959492 ZXDIUPDBNLDGKN-MEHWDXGOSA-N 745.527 4.299 30 40 KIEB CCOC(=O)COc1ccc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1I 408968189 ZXBBEQHAGQMJLT-WOJGMQOQSA-N 522.364 4.433 30 40 KIEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2cc([N+](=O)[O-])cc(OCC)c2O)C1=O 409053618 NQFHFMKWFVOANR-YVLHZVERSA-N 518.931 4.214 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O[C@@H](C)C(=O)O 409316099 XQIXSXRTNGTQIV-ZDUSSCGKSA-N 517.336 4.144 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(N)=O)c([N+](=O)[O-])c1 409317766 RUYROTKREDTORE-LLVKDONJSA-N 581.221 4.090 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409357325 ILTAYINZJMVXFZ-QHCPKHFHSA-N 521.643 4.417 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1O[C@H](C)C(=O)OC 1531347735 UISBPKWCGULSHA-RYPUPKBUSA-N 531.363 4.403 30 40 KIEB C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(I)cc1 59475513 WNHMNMJDOHEUSH-UHFFFAOYSA-N 506.369 4.379 30 40 KIEB CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC 97967199 CKAJNDRICDBQIM-MMTVBGGISA-N 550.652 4.108 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C 102516508 DAPAAXMSYAPYDR-NHFXJNLRSA-N 537.550 4.480 30 40 KIEB COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccco2)cc(Br)c1O 102891148 FUGHCEQJKWFYDR-JBCNATCCSA-N 542.338 4.149 30 40 KIEB O=C(O)CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 102929676 VTSBNODQVYOFDI-YDJIHCHBSA-N 517.332 4.424 30 40 KIEB Cc1ccc(-n2c(=O)/c(=C\c3ccccn3)s/c2=C(/C#N)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1C 102962905 AYTRXTYRBUHNIN-WODHCLQPSA-N 611.771 4.348 30 40 KIEB C=CCn1c(C)c(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 409040284 HQALLISVSDMVKX-FABFSAKGSA-N 629.735 4.198 30 40 KIEB COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1I 409403026 KGQUTKLWUNBWBL-MRXNPFEDSA-N 553.356 4.491 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 2735267 CCCZMLVFKGSADP-NIYFSFCBSA-N 522.554 4.163 30 40 KIEB CCN(CC)S(=O)(=O)c1cc(NC(=O)CSc2nc3c(cc2C#N)C(=O)CC(C)(C)C3)ccc1C 8693909 BBFONOLZGJVMQV-UHFFFAOYSA-N 514.673 4.178 30 40 KIEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1 20267498 SSMVSIHLIKIYIN-AREMUKBSSA-N 508.615 4.173 30 40 KIEB Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2Cl)cc1 32507639 RKIAFGUGPLXWPR-DZNXQGIDSA-N 513.866 4.255 30 40 KIEB N#C/C(C(=O)Nc1ccc(Cl)cc1Cl)=c1\s/c(=C/c2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccccc1 101093149 LDZUZSFECPSHLR-RKPOSHQWSA-N 537.384 4.256 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1 110379320 XQNRRIULKHCPTL-IBGZPJMESA-N 580.892 4.083 30 40 KIEB CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cn(CC#N)c5ccccc45)c(=O)n32)cc1 408927965 ZAEKQVSCPAOBSI-LMSRTUJASA-N 542.686 4.387 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(OCc2ccc(C(=O)O)cc2)c(OCC)c1 408945530 HSWMLAFWRNFSRZ-FLVCQPMSSA-N 788.592 4.488 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 408948452 KHHYUXDNBHERAU-JRBXKIDESA-N 728.553 4.465 30 40 KIEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCc3ccccc3C#N)c(OC)c2)S1 409086943 SCPFVANBJTWOCP-HMAPJEAMSA-N 506.580 4.494 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(N)=O)c(Br)c1Br 409296879 RXMXTVNZXZWZHI-UHFFFAOYSA-N 617.092 4.001 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1cc3ccccc3nc1O)C2=O 524731635 FQSFJXFEEBEVSS-YRQPMEPRSA-N 534.952 4.092 30 40 KIEB biogenic CCCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1 9312585 UGBKMWJRHHCRHS-WMRKGWLDSA-N 534.653 4.333 30 40 KIEB CCOc1ccccc1O[C@@H](c1ccccc1)[C@H](COC(=O)c1ccc([N+](=O)[O-])cc1)OS(C)(=O)=O 22058660 MKHNDUASQGQRFX-ZEQRLZLVSA-N 515.540 4.315 30 40 KIEB in-vitro COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(OC)c(OC)c4)[C@H]3c3ccccn3)c2c1 35164025 MPGRLIKAUKILAS-AREMUKBSSA-N 513.550 4.410 30 40 KIEB C#CCOc1c(Br)cc(/C=N\Nc2nncn2/N=C\c2cc(Br)c(OCC#C)c(OC)c2)cc1OC 97944540 PCYSWCAOKWYDPR-OVBYOEBISA-N 616.270 4.173 30 40 KIEB COC(=O)COc1c(I)cc(/C=N/NCc2c(Cl)cccc2Cl)cc1OC 100061449 OWOKKIWKZKZQSI-GZIVZEMBSA-N 523.154 4.282 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 103846409 HVZAUJZIVMVECH-LPYMAVHISA-N 527.489 4.297 30 40 KIEB N#Cc1c(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc([N+](=O)[O-])cc4)[C@@H]3C2=O)sc2c1CCCC2 138597089 OSELEOGXZVQBFU-VABKMULXSA-N 500.536 4.458 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1cc(Br)ccc1O 408599159 FOJXJULYZZLEMD-UHFFFAOYSA-N 503.378 4.117 30 40 KIEB COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(Cl)ccc4OCC#N)c(=O)n32)c1 408773290 HWSNDTBPPAOGPN-CMISJSSVSA-N 571.058 4.438 30 40 KIEB CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc(I)c1OCC#N 408789643 QNXCFVFHQWZFMM-FQEVSTJZSA-N 556.356 4.334 30 40 KIEB CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)c(Br)cc1OCC#N 408796382 YAZIXPBCVWHQFZ-NRFANRHFSA-N 509.356 4.492 30 40 KIEB CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)c(Br)cc1OCC(=O)O 408796890 ZKRWCCFZLWCFRU-UVKGJPJRSA-N 535.372 4.243 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)c(Br)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408828194 LRHOCUFREONWGO-XSZPGNIMSA-N 596.503 4.250 30 40 KIEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1Br 408834527 VGEWCPBMOQGVSM-WLGHQHAYSA-N 553.478 4.434 30 40 KIEB CNC(=O)COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCOC)C3=C2C(=O)CC(C)(C)C3)cc1OC 16362514 OEAGPURTKYPSGK-UHFFFAOYSA-N 524.658 4.152 30 40 KIEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 20219758 PZLGZEVASYNLJT-AREMUKBSSA-N 508.615 4.172 30 40 KIEB COc1cc(OC)c(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl 101310304 FYHGROIWJDFOFD-ISRUFXJRSA-N 610.154 4.095 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Cl)ccc1OCc1ccc(C#N)cc1 408947805 JRXCSDHWBSOCCO-XTOVWCNTSA-N 634.089 4.311 30 40 KIEB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc(I)c1OCC(=O)O 409169771 ZNMBCHUXTZOHIW-GIJQJNRQSA-N 564.357 4.261 30 40 KIEB C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(I)cc1C 409357182 HRICYAMQHXOOLT-UHFFFAOYSA-N 561.449 4.346 30 40 KIEB N#Cc1ccc(NC(=O)[C@H](OC(=O)c2ccc(Cl)cc2)[C@H](OC(=O)c2ccc(Cl)cc2)C(=O)O)cc1 409379723 ZQNWYEURXSHKCZ-RTWAWAEBSA-N 527.316 4.339 30 40 KIEB C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(CCC)N=3)c2ccccc21 409388790 NPQZISGSXRFMAV-QKJBWNOYSA-N 622.541 4.252 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)[C@H]1c1cccc(O)c1 524729927 OQRAYWRSWUBEBB-DREWKAQPSA-N 539.968 4.074 30 40 KIEB biogenic C[C@@H]1OC[C@H]2O[C@@H](C)O[C@@H]([C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)OS(C)(=O)=O)[C@@H]2O1 5125078 LCCQDORVJBEOFC-CVJCWKNESA-N 554.661 4.231 30 40 KIEB O=C(O)c1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N/c3ccccc3)S2)cc1 13403435 NXZZAWANMIORKB-HMHYKHAESA-N 503.536 4.274 30 40 KIEB COc1c2c(cc3c1[C@@H](C#CCOc1ccc4c(c1)CC[C@@H]1[C@@H]4CC[C@]4(C)[C@@H](O)[C@@H](O)C[C@H]14)N(C)CC3)OCO2 70708310 JIJBIRWDXBJAGK-TZKANBQVSA-N 545.676 4.223 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccc(OC)c3)[C@H]2c2cc(OC)ccc2OC)nc1C 97952354 RBGSQMLQEJGKQQ-HXUWFJFHSA-N 524.551 4.047 30 40 KIEB C=CCOc1c(Br)cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1Br 408564747 FQCYGUDWHGIPSM-NQZBTDCJSA-N 537.208 4.298 30 40 KIEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OS(=O)(=O)c4ccc([N+](=O)[O-])cc4)c(OC)c3)S2)cc1 408760392 XWKZKXNKYUYLDO-HMAPJEAMSA-N 541.563 4.271 30 40 KIEB COc1cc(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OC(C)=O 409305066 LSCVPERIOPFWQJ-UHFFFAOYSA-N 509.154 4.046 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OCC#N)c([N+](=O)[O-])c1 409312418 LQNUHIUAZOUPPU-UHFFFAOYSA-N 514.336 4.203 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1O 409315977 LDTOIEBIQLLMQC-UHFFFAOYSA-N 510.142 4.370 30 40 KIEB Cc1cccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)c(Br)c3)S2)c1C 409376244 WFRXPWCTBMOONY-BKUYFWCQSA-N 530.444 4.195 30 40 KIEB C=C1[C@H](C)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)C[C@@H]2C(=O)C(O)=C(C)[C@@H]2[C@H](C)CC=C[C@H]3[C@H]1O 1772591383 VROGJHMZKMLYET-QBIBRKEKSA-N 528.649 4.197 30 40 KIEB N#Cc1c(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)sc2c1CCCC2 3309252 RCNIWGUVSYYFAM-UHFFFAOYSA-N 521.620 4.045 30 40 KIEB N#Cc1cc([N+](=O)[O-])ccc1NC(=O)/C(=N/N)[C@H](C(=O)c1ccc(Cl)c(Cl)c1)[C@H]1OC(=O)c2ccccc21 8653542 TXFAIOIFGNULNY-UCLPHGEJSA-N 552.330 4.437 30 40 KIEB C=CCn1c(SCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CC)nnc1-c1ccccc1OC 12507805 YXMPOYHNLZQQPY-UHFFFAOYSA-N 512.661 4.052 30 40 KIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(OC)c(OC)c1 20219871 FUUYLNDKTDVYFM-DEOSSOPVSA-N 508.571 4.379 30 40 KIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 20264919 MBCHIHBLFBVVQV-AREMUKBSSA-N 504.627 4.459 30 40 KIEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)c(Cl)c1)c1cc(Cl)ccc1O 20310377 RYYSMIAQEDLSGX-FQEVSTJZSA-N 511.789 4.263 30 40 KIEB N#C/C(c1nnc2n1CCCCC2)=c1/s/c(=C/c2ccc(Cl)c(Cl)c2)c(=O)n1-c1ccccc1 33416974 STZOCOQJLJUVKE-HSVWJNBRSA-N 508.434 4.075 30 40 KIEB COc1ccc([N+](=O)[O-])cc1N[P@](=O)(c1c(C)nn(CCC#N)c1NC(=O)c1ccc(Cl)cc1)N1CCOCC1 97983806 ZAJUGYLZIJXVMW-RRHRGVEJSA-N 587.961 4.190 30 40 KIEB C/C1=C/[C@@H](C)C/C=C\[C@@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)CCC(=O)C1=O 100006376 RIZAHVBYKWUPHQ-RHELHZRFSA-N 528.649 4.265 30 40 KIEB in-vitro C/C(=N\S(=O)(=O)c1ccc(C)cc1)N1CCCN(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 100834864 OVUFCEMZUVXBKX-NBRNZJABSA-N 556.666 4.414 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1I 164452216 UKAHZXSICJZXNF-RIYZIHGNSA-N 630.030 4.495 30 40 KIEB C=CCOc1c(Br)cc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC 408564686 DOUXGLQCMPANHI-PJXYCGMHSA-N 514.376 4.077 30 40 KIEB COc1ccc(C(=O)Oc2c(I)cc(/C=N/Nc3ccc([N+](=O)[O-])cn3)cc2OC)cc1 408883959 VJGFNVZMILMGBB-BHGWPJFGSA-N 548.293 4.277 30 40 KIEB C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)cc3C(F)(F)F)cc2)C1 409156675 LQNASXFRWRTHJC-CQSZACIVSA-N 540.336 4.141 30 40 KIEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(=O)OC 409281187 NDUNPWDSXKIRSR-UHFFFAOYSA-N 567.234 4.317 30 40 KIEB O=C(COc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-])N1CCOCC1 409298148 YIZJLOXQOYDYNW-UHFFFAOYSA-N 554.003 4.126 30 40 KIEB CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)N1CCOCC1 409311503 ACBNVVBZRFKZHG-GOSISDBHSA-N 571.472 4.191 30 40 KIEB COc1cccc(NC(=O)C[C@@H]2S/C(=N/S(=O)(=O)c3ccc(C)cc3)N(C3CCCCC3)C2=O)c1 33364232 CCLUIAUPAFEDNQ-GOTSBPSXSA-N 515.657 4.354 30 40 KIEB Cc1cc(C)cc(C/N=C2\NC(=O)/C(=C/c3cc(I)c(O)c([N+](=O)[O-])c3)S2)c1 83316687 WNNUJMFRWSMXKU-PXNMLYILSA-N 509.325 4.282 30 40 KIEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@H]3c3cccnc3)sc2c1 102891439 NIHMSFRTXGHCSV-ZHHPLPSFSA-N 515.547 4.488 30 40 KIEB C=CCSc1nnc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(OC)cc2)s1 222743786 WRIPKYALDPEEOM-UHFFFAOYSA-N 511.050 4.312 30 40 KIEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCC)c2)nnc1[C@H](C)NC(=O)c1ccccc1F 408594787 BYXSYRYHVYZDRA-INIZCTEOSA-N 511.579 4.002 30 40 KIEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(I)c1OCc1ccccc1C#N 408751123 WUFDSUJFQMFYBT-GATIEOLUSA-N 529.294 4.500 30 40 KIEB COc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Cl)NC2=O)cc(I)c1O 408753375 ORUAOTBYZHGPKP-MKMNVTDBSA-N 531.715 4.459 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)cc(OC)c1OCc1ccccc1 408958478 VYBGEYKFPUXTNK-QQSWJJLXSA-N 730.556 4.399 30 40 KIEB CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC#N 408978487 MKFHCOUJIVMGHX-JLKMOJGBSA-N 610.692 4.192 30 40 KIEB Cc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1 409124088 JBRINZXMJMBESV-JVWAILMASA-N 556.644 4.440 30 40 KIEB C#CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCC[C@@H]3C)c3ccc(Br)cc23)C1=O 409128951 JKTDGQXGVCCZNY-PFHZTYADSA-N 500.418 4.474 30 40 KIEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)cc(OC)c1O 409347801 RJMHWEVGORIROC-WQRHYEAKSA-N 550.374 4.409 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCC(=O)Nc1ccccc1C 409404414 LEGGFTZFXPSPKS-BYIOMEFUSA-N 552.425 4.315 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1 409405662 PAUWKZGRICDUCJ-BYIOMEFUSA-N 552.425 4.315 30 40 KIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@H]1c1ccc(Br)cc1 8837683 BDMDKDXCKRUPIS-IAMBOQNYSA-N 511.420 4.169 30 40 KIEB COc1ccc(OC)c(/C=c2\s/c(=C(/C#N)C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)n(Cc3ccccc3)c2=O)c1 97981771 FCSUPCZVXJHSPU-MTDJRTQLSA-N 656.808 4.412 30 40 KIEB CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)c1 102866792 JPHDSMHITSAEKE-CZNAVJSXSA-N 517.582 4.345 30 40 KIEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(O)cc2)cc1 102925566 ICWACLGKEZRXEF-YDJIHCHBSA-N 508.552 4.359 30 40 KIEB C=CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OCC)cc1)C(C(=O)OCC)=C(C)N=2 408829271 FHSLOYYXPYCSGR-ZDQFFALBSA-N 539.053 4.415 30 40 KIEB COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)O 409279243 HYUUBHXCTZESPB-UHFFFAOYSA-N 514.450 4.072 30 40 KIEB CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(N)=O 409302989 GEOZYEBMYHWDMT-UHFFFAOYSA-N 613.250 4.032 30 40 KIEB COC(=O)Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc(Cl)cc1 3266633 YAAZQJBILGUJLZ-QHCPKHFHSA-N 534.012 4.085 30 40 KIEB NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)/C(=N/Nc2c(Br)cc(Br)cc2Br)C1=O 4179658 DVMDXYPHLKNECL-HMAPJEAMSA-N 605.066 4.140 30 40 KIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 20134500 XWWASIRPNOCVLT-DEOSSOPVSA-N 512.603 4.031 30 40 KIEB C=CCc1ccccc1OC[C@@H](S)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1 33533236 JQIOWLHREMHWSK-DEOSSOPVSA-N 515.679 4.159 30 40 KIEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Br)cc1 35877265 YWZBSYOYIOHGFV-ORPRQENYSA-N 522.461 4.358 30 40 KIEB CC(=O)OC[C@@H]1O[C@@H](n2c(C)c(/N=N\c3ccccc3)c(C)c(C#N)c2=S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 104308831 YBULWSINJFBFMG-DUANRZKOSA-N 598.634 4.377 30 40 KIEB C=CCSc1nnc(NC(=O)[C@H](C)N(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)s1 223667524 WJLUSVQSYFTOSL-VIFPVBQESA-N 500.977 4.282 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(N)=O)c(OC)c1 1531265302 WRNZXLIYIMVDJW-FVXKHRDXSA-N 521.799 4.081 30 40 KIEB C[C@H]1CCc2c(sc(NC(=O)COC(=O)c3ccc(S(=O)(=O)Nc4ccccc4)cc3)c2C#N)C1 6093415 FOQPSQFXLFIONH-INIZCTEOSA-N 509.609 4.341 30 40 KIEB CCOC(=O)COc1c(I)cc(/C=N/NCc2ccccc2Cl)cc1OCC 8811974 CSDBPCDQFAJVTJ-FOKLQQMPSA-N 516.763 4.409 30 40 KIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@]23C(=O)N(CCCC)c2ccccc23)cc1C 24192918 NAADBXMXVIRNMA-HKBQPEDESA-N 531.653 4.391 30 40 KIEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc2c(cc1Br)OCO2 29747805 BBVHITNCPLTGQS-VTOVKPRRSA-N 566.470 4.087 30 40 KIEB CCN(CC)C(=O)[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/n2cnnc2SCc2ccccc2)C1 59489955 IYROQLHUMHLNSM-NDPRVOFDSA-N 521.647 4.446 30 40 KIEB Cc1ccc(S(=O)(=O)OCC23C4(COS(=O)(=O)c5ccc(C)cc5)[C@@]56C=C[C@]2(CC[C@]32C=C[C@@]4(CC5)O2)O6)cc1 100661201 GJAVEZAWDFXNIQ-JTLWTFSISA-N 582.696 4.130 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O 100661929 KYVBPOCHLLUYJX-NLZIUFDSSA-N 539.053 4.285 30 40 KIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c(C)c1 102538637 XDQMFLYIGMCBLW-NXLSWJSLSA-N 504.539 4.046 30 40 KIEB C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1I 408772866 SCWKBODQNCIVSQ-RIYZIHGNSA-N 632.579 4.228 30 40 KIEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)cc1OC 408783447 PGCIMENWYFTFOC-NTUHNPAUSA-N 551.777 4.360 30 40 KIEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OCC 408784041 RXFNAYYZOYIGHT-WWWKDLBZSA-N 579.678 4.293 30 40 KIEB C#CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1I 408787595 CJKOUXSVKJGSAO-HXUWFJFHSA-N 511.315 4.045 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC(=O)c5cccc([N+](=O)[O-])c5)cc4)c(=O)n32)cc1 408852909 OIODCLMWKKMNPF-HDFSHUSISA-N 625.659 4.491 30 40 KIEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(I)c(OCC(=O)OC)c(OC)c3)S2)cc1 408953932 QRQKAIHAJDFUAC-WOJGMQOQSA-N 568.389 4.142 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc(C(=O)O)cc2)c(I)c1 408958285 VKULYRFODXAAJU-KKVRIENKSA-N 744.539 4.089 30 40 KIEB CCOc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(Br)c1OCC(=O)O 409075239 QBIYJRRYHYVQHF-UHFFFAOYSA-N 504.377 4.354 30 40 KIEB C#CCOc1c(I)cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc1OCC 409081179 GOQSOFKTUHZBOI-ATVHPVEESA-N 510.397 4.092 30 40 KIEB COc1cc(/C=N/N2C(=O)CSC2=S)cc(I)c1OCc1ccc(C)cc1 409197233 ZLAYVMNDSMSVEL-ZVBGSRNCSA-N 512.394 4.381 30 40 KIEB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)cc([N+](=O)[O-])c3OCc3ccccc3C#N)C2=O)o1 409399204 IJMAADPATWBEAN-OCKHKDLRSA-N 581.335 4.280 30 40 KIEB COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OC(C)=O 1531205325 QDMYFTFTKXGQDT-MYKKPKGFSA-N 517.336 4.181 30 40 KIEB C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)sc2c3ccccc3ccc21 8957769 AGTNNCRDQPEOOC-HJFOQEEGSA-N 519.648 4.028 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1OCC 20267502 LWUOQFQWYNWVEO-QYBDOPJKSA-N 508.615 4.337 30 40 KIEB COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CO/N=C1\C=C[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@H]12 70672574 CWWFMLSGAXITSE-FYQLHBPESA-N 550.696 4.455 30 40 KIEB Cc1ccc(-n2c(=O)/c(=C/c3ccc([N+](=O)[O-])cc3)s/c2=C(C#N)/C(O)=N/c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1 97981775 HWTAIDRVADQURK-VNLDAXEMSA-N 629.720 4.082 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(OC)c(OC)c1 100575845 TVPJGRPVVPTZTI-MMTVBGGISA-N 537.609 4.272 30 40 KIEB COc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(I)c1OCc1ccccc1 408896938 UXYKHYXPWPFGCS-OEAKJJBVSA-N 522.364 4.191 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2ccc(C)c(C)c2)c1C 408945511 HQZPDZPQUMQDFJ-QUOQSOQVSA-N 589.693 4.231 30 40 KIEB C#CCN1C(=O)S/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(I)c2)C1=O 409057103 OZASDHDSOLDADP-WOJGMQOQSA-N 520.304 4.448 30 40 KIEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(OC(=O)c2ccco2)cc1 1798865 VQWSJNQBNLBMMA-QKSFETHESA-N 561.015 4.430 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 100961712 YOVGAKYEESWYGC-UHFFFAOYSA-N 550.666 4.266 30 40 KIEB COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@H](c2cccc(Br)c2)N2NN=NC2=N1 408710677 VIJSWAOKHDHFAC-INIZCTEOSA-N 519.153 4.120 30 40 KIEB CCCN1C(=O)/C(=C/c2cc(I)c(OCc3ccccc3C#N)c(OC)c2)NC1=S 409078977 JVTNOPLUNHSPLB-ZDLGFXPLSA-N 533.391 4.218 30 40 KIEB COc1cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc(Br)c1OC 409160440 YMYCZMOVPJNHFF-GQKMNLJRSA-N 546.443 4.173 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OC)c([N+](=O)[O-])c1 1531283286 URNQTRHPNQLUSF-DDFZXGMKSA-N 517.336 4.015 30 40 KIEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O 1531384345 GPRBYBZNLGFKHP-WJGWSCHNSA-N 502.483 4.105 30 40 KIEB O=C1C(NS(=O)(=O)c2ccc(Cl)cc2)=C([n+]2ccc(Cc3ccccc3)cc2)C(=O)c2ccccc21 2209365 PCGZWXOHVWJRAD-UHFFFAOYSA-O 515.998 4.445 30 40 KIEB CC(C)(C)OC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 70698281 GLKLJSVWXGAIGR-AZQLZJJYSA-N 645.790 4.124 30 40 KIEB biogenic CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccc(Br)c1 97953023 IVQWRIOTNWMJOV-NRFANRHFSA-N 532.435 4.101 30 40 KIEB Oc1c(I)cc(I)cc1/C=N/c1ccccc1N1CCOCC1 100300106 ZOYGJLNXPRYZHH-RGVLZGJSSA-N 534.135 4.189 30 40 KIEB CCOC(=O)c1ccc(N2Cc3ccccc3/C2=N\C(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1 102943150 BFUBWTQXNNBBIZ-PBBVDAKRSA-N 514.538 4.215 30 40 KIEB Cc1cc([N+](=O)[O-])ccc1N=C1NC(=O)/C(=C\c2ccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)S1 408752444 HVCNIOJBHZVORQ-FYJGNVAPSA-N 540.535 4.471 30 40 KIEB CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc(Br)c1OCC(=O)O 408799483 ZHAZXDVOFCIXON-FQEVSTJZSA-N 528.355 4.053 30 40 KIEB C#CCOc1c(I)cc(I)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(C)cc1)C(C(=O)OCC)=C(C)N=2 408836477 RQEPVFONWKJPKV-QCHPHUCNSA-N 724.358 4.328 30 40 KIEB C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)c(I)c2)C(=O)NC1=S 408903747 YGHOZZDIFHDBOD-XNTDXEJSSA-N 538.794 4.336 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408936127 GPQUOCGIUMAWEL-XSZPGNIMSA-N 626.529 4.259 30 40 KIEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 409033882 FZSUHVNEXFEIPP-MFPWBIPMSA-N 540.370 4.476 30 40 KIEB C#CCN1C(=O)S/C(=C/c2cc(OC)c(OCC(=O)Nc3ccc(F)cc3)cc2Br)C1=O 409045305 GCTVBLRPMODTDH-VXLYETTFSA-N 519.348 4.284 30 40 KIEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc1OC 409166903 GZOPDBPCPVRCBX-XDHOZWIPSA-N 562.385 4.295 30 40 KIEB NC(=O)COc1c(Br)cc(Br)cc1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2 409249140 GQTRDGYIRRBESB-UHFFFAOYSA-N 525.193 4.204 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)OC)c(OCC)c1 409324781 VKGSXFWZUVBFHC-OAHLLOKOSA-N 516.392 4.333 30 40 KIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCC(=O)Nc1ccc(F)cc1 409349307 PQNPGIIIULLCQH-UHFFFAOYSA-N 602.360 4.144 30 40 KIEB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)c(OCc4ccccc4C#N)c(OC)c3)C2=O)o1 409398391 AIDUGLHSPSDBNY-JMIUGGIZSA-N 566.364 4.381 30 40 KIEB CC1=C(C)[C@H](O)[C@H]2C=CC[C@@H](C)[C@H]3C(C)=C(O)C(=O)[C@H]3CC(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]13 1775964057 PRTGSLLKDHOTJT-JENTZWENSA-N 528.649 4.341 30 40 KIEB biogenic,in-vitro C=CCOc1c(I)cc(/C=C2\NC(=O)N(Cc3ccccc3F)C2=O)cc1OC 2116540 BBNSEUNNASVSIA-YVLHZVERSA-N 508.287 4.097 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1cccc(OC)c1OC 2731705 ALMHLXIUGNCDQK-WXTAPIANSA-N 507.583 4.264 30 40 KIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@@H]1c1ccc(OC)c(OC)c1 9087433 RPNTWUMZGBCXOF-MOBKVPTQSA-N 517.420 4.230 30 40 KIEB CCCCCCOc1ccc(/C=c2/s/c(=C(/C#N)C(=O)NCc3ccco3)n(-c3ccccc3)c2=O)cc1 13138669 DLIQSFQAGVELCA-ZNEFIXSNSA-N 527.646 4.271 30 40 KIEB Cc1cccc(Nc2nc(N/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)nc(N3CCC(C)CC3)n2)c1C 38173516 IKEHNUNPLKCIDF-DHRITJCHSA-N 521.538 4.436 30 40 KIEB Cc1cc(N2CCN(CCC#N)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 49784857 VVIPLSCLYCWUQT-XMMPIXPASA-N 532.048 4.061 30 40 KIEB CC(C)CC[C@H](C)N1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N\c1ccc(S(=O)(=O)N2CCOCC2)cc1 97982132 RAFORNYXYDPQNO-OXMZUIPBSA-N 572.753 4.493 30 40 KIEB CCOc1cc(Br)c(N2/C(=N\C(=O)Cc3ccc(OC)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OCC 101311151 ZTSYUZFIHJQXFE-FOJVISAISA-N 583.526 4.099 30 40 KIEB O=S(=O)(NCN1CCOCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 140825183 CJNRUHMUZKESGH-UHFFFAOYSA-N 598.275 4.162 30 40 KIEB CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCC(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 150405593 YAEXHMKJACTBNH-MMEKYYBRSA-N 646.785 4.052 30 40 KIEB CC12c3ccccc3C(C=O)(c3ccccc31)[C@H]1C(=O)N(c3ccccc3I)C(=O)[C@@H]12 408876668 QUTCHAZTURTGIF-URFUVCHWSA-N 519.338 4.215 30 40 KIEB C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)OCC 409283274 RXKFPZZFLJJQBD-UHFFFAOYSA-N 514.376 4.029 30 40 KIEB COc1cc(Cl)cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1OCC(N)=O 409292452 TXETYUUIZVBXNV-UHFFFAOYSA-N 530.890 4.491 30 40 KIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(O[C@@H](C)C(=O)O)c(I)c1 409302671 DTASNWMPJMWNSO-VIFPVBQESA-N 682.050 4.411 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCC(N)=O 409327228 RMZXXDOLRJUWQH-UHFFFAOYSA-N 556.642 4.274 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409353911 UOHJGCFAUWVHLP-HSZRJFAPSA-N 521.643 4.499 30 40 KIEB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1OCc1ccc(C(=O)O)cc1 409401342 XCZLHAJDADSNRX-XKZIYDEJSA-N 546.532 4.173 30 40 KIEB O=C(Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cccc1[N+](=O)[O-])c1ccc(Cl)cc1Cl 409410627 YUZBZTPIBFISSL-OGCKGYDTSA-N 500.294 4.262 30 40 KIEB O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 101311727 SCQARKXMIHMBAO-JUCSSZCSSA-N 538.491 4.405 30 40 KIEB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 101317451 JZYAXRZEQGCQAT-QHFRQTJGSA-N 550.102 4.077 30 40 KIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl 102491725 XWIXCVNCRCPOPG-HOGKFDNTSA-N 510.934 4.355 30 40 KIEB CCOC(=O)c1c(NC(=O)CSc2nc(-c3ccc(N(C)C)cc3)c(C#N)c(=O)[nH]2)sc2c1CCCC2 103620691 YVRRCEDDGYKQHH-UHFFFAOYSA-N 537.667 4.222 30 40 KIEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1I 103849591 KUBQMUHUUFBXEZ-RIYZIHGNSA-N 571.140 4.424 30 40 KIEB Cc1c(/N=N\c2ccc(Cl)cc2)c(-c2ccccc2)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(=S)c1C#N 104308892 QHTZOUDAGYKECO-NCCRJUOESA-N 527.002 4.106 30 40 KIEB C/C(=C/C(=O)C[C@H](C)C(=O)O)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@@H]3O 257507472 OVUOUFPIPZJGME-STVUYFPNSA-N 514.659 4.052 30 40 KIEB endogenous,in-man COc1cc(/C=N/N=C2NC(=O)CS2)cc(I)c1OCc1ccc(Cl)cc1 408730068 FDCUGMMATPCTLC-ODCIPOBUSA-N 515.760 4.085 30 40 KIEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1I 408769618 XIXFCSBZZPUONZ-RIYZIHGNSA-N 585.579 4.386 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(C#N)cc4)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 408922346 DFVFXXLENSLZEX-PKYOQBLNSA-N 565.651 4.258 30 40 KIEB C=CCN1C(=O)N/C(=C/c2cc(OCC)c(OCc3cccc([N+](=O)[O-])c3)cc2Br)C1=O 409133783 RVOUYIYUMCJEJM-VCHYOVAHSA-N 502.321 4.414 30 40 KIEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)cc1OCC(=O)N1CCOCC1 409289839 PIZYMRBWFGJNQK-UHFFFAOYSA-N 583.483 4.335 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O[C@H](C)C(=O)O 409325955 DRXQUPOWSBQWLF-UONOGXRCSA-N 502.365 4.415 30 40 KIEB CCOc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)O 1531111965 XQAGKSLFQQFBRM-GATIEOLUSA-N 547.362 4.109 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@H](C)C(=O)O)c(OC)c1 1531326491 KZFCAUIORRZLSA-WOLHVBPDSA-N 532.391 4.253 30 40 KIEB CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)c1 20292401 ANFDXOOOXVWVFV-KMRXNPHXSA-N 534.653 4.490 30 40 KIEB CCOc1cc(/C=N/n2c(-c3ccc(OC(F)F)cc3)n[nH]c2=S)cc(Br)c1OCC(N)=O 97980939 YUEJWXYTQSXXMX-YCPBAFNGSA-N 542.362 4.117 30 40 KIEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OCCOc3ccccc3C)cc2)o1 98047206 AGWNDEOBUAADGX-NDEPHWFRSA-N 546.620 4.265 30 40 KIEB CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc(Cl)c1O 102554788 KUZARHMOMPKZLI-WHIIXXIBSA-N 538.062 4.354 30 40 KIEB Cc1ccc(SCCOc2ccc(/C=N/Nc3cc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1 408971056 GVQUWDVRNSTYFX-XHLNEMQHSA-N 534.686 4.075 30 40 KIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)N2CCOCC2)c(Cl)c1Br 409283866 SHDHIZLYRKCGOH-UHFFFAOYSA-N 642.732 4.266 30 40 KIEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O[C@H](C)C(=O)O 409292888 IPGKFCBBXTYUEV-CQSZACIVSA-N 501.381 4.083 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)N2CCOCC2)c(OC)c1 409312557 MEXRDGMPOSHGAA-UHFFFAOYSA-N 591.890 4.283 30 40 KIEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(OC)c(OC)c1OC 2072848 ZJFVJKXPJMPZQD-NSYGIPOTSA-N 523.582 4.264 30 40 KIEB COc1ccc(NC(=O)C[C@@H]2S/C(=N/S(=O)(=O)c3ccc(F)cc3)N(c3ccccc3)C2=O)cc1 8834206 VUYCAJGOFLOGFF-BPMVYWJCSA-N 513.572 4.056 30 40 KIEB COCCCN1C(=O)[C@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)S/C1=N/c1ccc(C)c(C)c1 12543000 DGZVKZSHFYLSAC-PWKIUMOWSA-N 500.577 4.217 30 40 KIEB Cc1cccc(Oc2ccc(Cl)cc2N2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)c1 100936828 QTAMBKZTLIJZRH-RRVNNWNASA-N 523.032 4.297 30 40 KIEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)cc1 101288308 URWXWPHVBBGWBZ-ONQGDUAMSA-N 520.626 4.183 30 40 KIEB CCCCOc1cccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 101310442 KXNIKFUGHBLJRN-UIJGKTELSA-N 509.049 4.199 30 40 KIEB Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(Br)cc1 102497456 CNJDURFDVBZKAG-OBVHCKHUSA-N 511.420 4.087 30 40 KIEB Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1 102515733 STMRMQOXQBJWIA-WGGXKBPPSA-N 542.632 4.424 30 40 KIEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(CC)CC)cc1OCC 102889794 WJCFVMPTZODCOO-UUALVTFQSA-N 538.641 4.409 30 40 KIEB CCC(CC)N1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1 102930450 UJLGOCDYUSDKDH-FPEJUQHSSA-N 577.685 4.003 30 40 KIEB C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCCOc2ccc(C(C)(C)C)cc2)S1(=O)=O 224587876 AMGCIQJKDMHNLA-UHFFFAOYSA-N 514.644 4.263 30 40 KIEB Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(OCC#N)c(Br)c3)C2=O)cc1 408774369 VNKNXNQCGIQQMC-RIYZIHGNSA-N 519.149 4.089 30 40 KIEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCC(N)=O 409280320 KUQGURRVZUHKIR-UHFFFAOYSA-N 586.668 4.282 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)OC)c([N+](=O)[O-])c1 409326763 NUKJTBBPNCKIAY-UONOGXRCSA-N 531.363 4.403 30 40 KIEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCc1ccccc1 409406973 RVZZVRGSOICJIE-IDPBPBMLSA-N 528.346 4.020 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)OC)c([N+](=O)[O-])c1 1531226844 JQAGLTIEHFLORW-OBPDLJBASA-N 547.362 4.023 30 40 KIEB C=CCc1cc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)O 1531269686 CNDIRRVSNVNZQO-LGJNPRDNSA-N 514.376 4.194 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC 2683368 WFQVZQQYAOXWJE-SJJVXOANSA-N 550.702 4.482 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1coc2ccccc2c1=O 2772166 OAIZWUZOSPWDJV-MYUZEXMDSA-N 515.562 4.353 30 40 KIEB COc1ccc(Br)cc1/C=N/Nc1nc(Nc2cccc(Br)c2)nc(N2CCOCC2)n1 8872736 SEBTZKWJLUFMPR-ZMOGYAJESA-N 563.254 4.431 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccccc2OC)nc1C 9186605 BIRDERDXUARRDR-FQEVSTJZSA-N 508.552 4.428 30 40 KIEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)c1 9353646 GHLYMHVOGUYNCQ-RUZDIDTESA-N 503.555 4.112 30 40 KIEB O=C1[C@H]2C3c4ccccc4C(/C=N/CCO)(c4ccccc43)[C@@H]2C(=O)N1c1ccc(Br)cc1 15133799 AEYFYHAONZYIHO-MLBJMTQMSA-N 501.380 4.063 30 40 KIEB COc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N/Nc4ccc(S(=O)(=O)O)cc4)C3=O)n2)cc1 100005961 WNFPSMLNWKABFD-NFFVHWSESA-N 533.591 4.284 30 40 KIEB Nc1nc(N)c(/C=N\c2ccc(I)cc2)c(Nc2ccc(I)cc2)n1 104079097 JUFWVCLZZLJYLH-AFPJDJCSSA-N 556.149 4.344 30 40 KIEB CCOc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 105668667 NIGVCGQFPBDFMG-NDZAJKAJSA-N 584.593 4.424 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Cl)ccc1OCc1ccccc1C#N 408940259 BTWNMJMUXFVHFO-UJAGWRAFSA-N 634.089 4.311 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)ccc1OCc1ccccc1C#N 408943056 FBOWXDMQBLOUFT-MASMTZKFSA-N 678.540 4.420 30 40 KIEB C=CCc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(OC)c1OCC(N)=O 409291684 BLLUMCHMYKZUFK-UHFFFAOYSA-N 538.560 4.302 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc(OC)cc1 409340865 BIWDCKDSWBYUDD-UHFFFAOYSA-N 506.415 4.440 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C\Nc3cccc(C4N5CC6(C)CN4CC(C)(C5)C6=O)c3)C(=O)C[C@H]1C)C2=O 604404532 PCMNLKLHQQLRMX-RMBISWLISA-N 620.102 4.070 30 40 KIEB biogenic CCOC(=O)C1=C(C(=O)C(C)(C)C)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)C(C)(C)C)=C(C(=O)OCC)N1 1588801 OUSGKBUWHOINOA-UHFFFAOYSA-N 514.575 4.146 30 40 KIEB COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c(Br)c(Br)c1O 6136320 GOKVIEZHBYANSY-WYMPLXKRSA-N 579.253 4.137 30 40 KIEB CCOC(=O)Cn1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c2ccccc21 18282956 IXMILRXCNMNTFM-STHBJDEASA-N 503.558 4.431 30 40 KIEB C=CCn1c(COc2ccccc2F)nnc1SCc1cc(=O)n2cc(Br)ccc2n1 23866302 YANIYPZXWAGRGX-UHFFFAOYSA-N 502.369 4.245 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(O)c(OC)c2)nc1C 53306556 WITQGVDGNFUNQL-NRFANRHFSA-N 538.578 4.442 30 40 KIEB CCCC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1cc(Br)c(O)c(OC)c1 102960394 LONNXKNJJWMZFW-ASJNRMFGSA-N 519.421 4.081 30 40 KIEB Cc1ccc(C)c(N=c2nc(N/N=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)[nH]c(N3CCOCC3)n2)c1 408718230 CUAYHJUXMCIHEM-JVWAILMASA-N 514.546 4.105 30 40 KIEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc(I)c1OCc1ccccc1 408725462 PIUIBNAWOSNNFT-WHVCCQFQSA-N 542.373 4.410 30 40 KIEB C=CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OC 408932018 AVNZJEGHZVMPGD-KXERKJKRSA-N 585.078 4.042 30 40 KIEB C=CCn1c(C)c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)c2ccccc21 408943201 YLWYADOXQVYNEP-WAWVYTBHSA-N 557.672 4.265 30 40 KIEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(I)c1OCC(=O)Nc1ccc(F)cc1 409101038 OUXKGHMSBIDIMC-OPEKNORGSA-N 565.299 4.206 30 40 KIEB C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(Br)cc1 409359666 MZNOSQIGZOBDGW-UHFFFAOYSA-N 504.385 4.027 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCc1cccc([N+](=O)[O-])c1 409404816 MGVVJVSDFWZWPM-PCNTZYQVSA-N 540.370 4.476 30 40 KIEB O=[N+]([O-])c1ccc(/C=N/Nc2nc(OCC(F)(F)F)nc(N3CCCC[C@@H]3c3ccccn3)n2)cc1 8846699 HKCNLWAXYPWDCW-WCNLIYRBSA-N 502.457 4.294 30 40 KIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccccc2OC)cc1 9177568 QCVWIJOOMVSZMF-HXUWFJFHSA-N 508.552 4.428 30 40 KIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)cc2)cc1C 9993812 JSIQTRJOQRLGEA-AREMUKBSSA-N 508.615 4.093 30 40 KIEB CCN(CC)c1ccc([N+](=O)[O-])cc1/C=N/c1ccc(N2CCOCC2)c(S(=O)(=O)N2CCCCC2)c1 100187491 CLAFQYMEFGKGEU-NHFJDJAPSA-N 529.663 4.203 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C 102516499 DAPAAXMSYAPYDR-YDJIHCHBSA-N 537.550 4.480 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Cl)c3OCC#N)c(=O)n2[C@@H]1c1ccc(OCC)cc1 408835878 YRFKQZJENWTBKT-QCHPHUCNSA-N 572.470 4.406 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(C2CCCCC2)c1C 408956397 RIYGMUOMMJXILZ-LEHBDLCNSA-N 567.687 4.131 30 40 KIEB CCOC(=O)COc1c(I)cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc1OC 409055128 KAACFTWDRJXJRL-AJAIVCGRSA-N 596.399 4.174 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(O)c(OC)c1 409281818 LZZBKBVDAYOPNX-UHFFFAOYSA-N 542.171 4.313 30 40 KIEB CCOC(=O)COc1c(OC)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409307923 WTKDASNWJPOTIR-UHFFFAOYSA-N 508.531 4.185 30 40 KIEB C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1c(F)cc(F)cc1Br 409360342 ZYRBDFIXAZCQJY-UHFFFAOYSA-N 540.365 4.305 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(-c4n[nH]c(Cn5ccnc5)n4)cc3)C[C@H]1C)C2=O 604403919 DMBNCYBLNMPGJM-JMGYQRAPSA-N 560.998 4.306 30 40 KIEB biogenic COC(=O)COc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1I 1531383588 MVDYYVSGADCDDY-VULFUBBASA-N 539.329 4.102 30 40 KIEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC(N)=O 1531385229 SYDXZZXBMHOCSF-KVSWJAHQSA-N 541.789 4.234 30 40 KIEB C=CCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N(C)C)c2)SC1=S 2366410 KRPRWUUOEIYWFA-RCCKNPSSSA-N 510.666 4.177 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(N(C)CCS(=O)(=O)OCC(F)(F)F)cc1 3177907 KFXYKONLLFUBCR-QFIPXVFZSA-N 558.619 4.199 30 40 KIEB COc1cc(/C=N/N=c2/sc3ccccc3n2C)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 3307777 MEGJAUJESMXCNJ-ULSSEVJHSA-N 512.569 4.168 30 40 KIEB CCOc1ccccc1/C=c1/s/c(=C(/C#N)C(=O)Nc2ccc(Cl)cc2)n(-c2ccccc2)c1=O 12273832 VDFNUYJVFZOWOD-HVVAQQKNSA-N 501.995 4.093 30 40 KIEB COc1cc(/C=N/N=c2\sc3ccccc3n2C)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 14359024 MEGJAUJESMXCNJ-ROBZNLLGSA-N 512.569 4.168 30 40 KIEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl 32506250 CQAFHSFEPSHBLS-LWSZEUSRSA-N 506.930 4.342 30 40 KIEB CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@@]21C 70692372 PLAYWPPJWAWICU-VJSUQHHESA-N 538.685 4.412 30 40 KIEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccc(S(=O)(=O)N(C)C)c2)[C@@H]1c1ccc(OCc2ccccc2)cc1 98047934 ZSAGEJPZQDRECF-NDEPHWFRSA-N 577.703 4.046 30 40 KIEB C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1OC 408770041 RZGFCXSVBTYBTJ-UTWPHBJQSA-N 753.409 4.203 30 40 KIEB C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(Cl)cc1)C(C(=O)OCC)=C(C)N=2 408820716 YHFCDVJQMUYLKX-CVGPFBNFSA-N 571.880 4.226 30 40 KIEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)cc1Br 408944455 MNCKSLGICILMOT-VVOOWDFBSA-N 589.895 4.398 30 40 KIEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)cc1 409142262 XGPLTLQLUUMKJF-UHFFFAOYSA-N 528.030 4.407 30 40 KIEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O 409162464 VLWZGMIGUKZIPL-ILBZHZABSA-N 518.323 4.289 30 40 KIEB N#Cc1ccccc1Cn1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)O)cc3)C2=O)c2ccccc21 409188994 MGEKBNJACYCKEV-YDZHTSKRSA-N 506.543 4.091 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O[C@H](C)C(=O)O 409331075 CJSMEJUKEDYXEL-HUUCEWRRSA-N 515.408 4.473 30 40 KIEB N#Cc1cc([N+](=O)[O-])ccc1NS(=O)(=O)c1cccc2c(S(=O)(=O)Nc3ccc([N+](=O)[O-])cc3C#N)cccc12 33354268 DVAFFSDBWULNNX-UHFFFAOYSA-N 578.544 4.001 30 40 KIEB CCOc1ccc2nc(SC/C(=N\S(=O)(=O)c3ccc(C)cc3)N3CCN(S(=O)(=O)c4ccc(C)cc4)C3)[nH]c2c1 97964186 WRUHNSLLENPEKV-TVKQRKNISA-N 613.787 4.422 30 40 KIEB C=CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 107573952 LQSMPVKMODKINN-KPKJPENVSA-N 512.979 4.086 30 40 KIEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 112265687 SBUBDLXKGHIRFU-UHFFFAOYSA-N 545.496 4.142 30 40 KIEB CCC[C@@H](NC(=O)[C@@H](C)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 118917575 YXZHQKCPKUEXRO-PHQWFGRNSA-N 557.732 4.401 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc(OC)c1O 408993370 DLYHADBQENLATL-KJANZVAVSA-N 552.652 4.378 30 40 KIEB C#CCOc1c(I)cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC 409069591 JURWRSJULVZBPC-CXUHLZMHSA-N 508.699 4.063 30 40 KIEB COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Cl)c1OCC(N)=O 409291985 CMAZJCCYTNHMOG-UHFFFAOYSA-N 502.914 4.218 30 40 KIEB C=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)OCC 409303591 HKRJJPZXSXUGRE-UHFFFAOYSA-N 528.403 4.283 30 40 KIEB COC(=O)COc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409306237 PIOPIWGSLSDFAQ-UHFFFAOYSA-N 537.754 4.278 30 40 KIEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1Oc1ccc([N+](=O)[O-])cn1 409409815 XKAYOOLURQJCMU-NXKWAJLKSA-N 547.749 4.348 30 40 KIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1O[C@H](C)C(=O)OC 1531347740 UISBPKWCGULSHA-VSFWQOAGSA-N 531.363 4.403 30 40 KIEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(O)cc1 2074445 BZRFUTXIRYJSFC-NFQMXDRXSA-N 507.583 4.351 30 40 KIEB Cc1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3ccccc3OC(C)C)c(=O)n2-c2ccc(C)cc2)cc1 9424589 UCLLQUASAXMEDI-RDXJAXKBSA-N 509.631 4.445 30 40 KIEB CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1 15837167 HXMIIGDBNXUJSX-HRFSGMKKSA-N 504.627 4.434 30 40 KIEB CCN(CC)S(=O)(=O)c1cccc(/N=C2\S[C@@H](C)CN2C(=O)CCc2cc(OC)c(OC)c(OC)c2)c1 97980305 ZXZAQODHHXPXIG-GNYBCZIXSA-N 549.715 4.327 30 40 KIEB CCOC(=O)c1sc(N/N=C(/C(=O)Nc2cccnc2)C(=O)c2ccccc2)c(C(=O)OCC)c1C 100207855 GHQADYBDFSWFFQ-TURZUDJPSA-N 508.556 4.094 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(OCc2ccccc2C#N)c(OC)c1 408939256 BBKWLPDXBVZYDL-OCAWQVEHSA-N 755.566 4.271 30 40 KIEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCC(N)=O)c(Br)c1 409227767 WMDYXMVBYMVYDX-UHFFFAOYSA-N 501.421 4.286 30 40 KIEB COC(=O)[C@H](C)Oc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 409277930 CFXBFUZHBVLFSY-ZDUSSCGKSA-N 531.363 4.187 30 40 KIEB COC(=O)[C@@H](C)Oc1c(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC 409290251 RVDPPCDNKLFJEJ-LLVKDONJSA-N 553.207 4.061 30 40 KIEB O=C(COc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-])Nc1ccc(Cl)cc1 409405004 FSBSMDIFWZDCOK-MFRYECHYSA-N 529.336 4.060 30 40 KIEB Cn1c(=O)n(C)c2cc([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C/c3cc(F)c(F)c(F)c3)C5=O)ccc21 575443589 WUHXCFRDMCGCRP-MNPVBQOISA-N 506.436 4.352 30 40 KIEB Cc1c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Br)c2)cnn1-c1ccccc1 8818074 SKILNAJQHXSNDW-JOCHJYFZSA-N 509.404 4.083 30 40 KIEB COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1 32508191 VXMVCDYGYWYSPE-UYWIMUMHSA-N 522.648 4.118 30 40 KIEB O=C(N[C@@H](CS)C(=O)O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(Cl)c3)N2C1=O 70706110 KDMINFWRIYXXDF-UMXIMWEHSA-N 575.046 4.417 30 40 KIEB biogenic C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@]13C=C[C@](C)([C@H]21)[C@]1(C3)C(=O)O[C@H]2[C@H]1[C@H](CC(C)=O)C[C@@](C)(O)[C@H]1CC=C(C)[C@@H]12 100549837 IUZHRBIHCJAQQJ-QXCLKFGLSA-N 550.692 4.072 30 40 KIEB CCOC(=O)NC([C@@H](C#N)C1=NC(C(F)(F)F)(C(F)(F)F)N=C(OCC)O1)(C(F)(F)F)C(F)(F)F 100677576 YRRFNLKVCBYLLQ-LURJTMIESA-N 540.261 4.378 30 40 KIEB COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)c(C(F)(F)F)c2)cc1OC 101316919 XMVGJLXAPITCIB-VKKRYKKDSA-N 548.992 4.220 30 40 KIEB C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 105438864 SBPJNPMVMJBPRJ-UXBLZVDNSA-N 546.024 4.334 30 40 KIEB C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 108239979 JPCZQDCYDWEIRX-UHFFFAOYSA-N 520.442 4.483 30 40 KIEB COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@@H](c2cccc(Br)c2)N2NN=NC2=N1 408710678 VIJSWAOKHDHFAC-MRXNPFEDSA-N 519.153 4.120 30 40 KIEB COc1ccc(N=C2NC(=O)/C(=C/c3cccc(OS(=O)(=O)c4ccc([N+](=O)[O-])cc4)c3)S2)cc1 408761705 KVWLUSXUKOLRPU-STZFKDTASA-N 511.537 4.263 30 40 KIEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc(Br)c1OCc1ccccc1 408764675 SFTNLTYEPBXAOU-XEAGOBSMSA-N 507.384 4.424 30 40 KIEB N#Cc1ccccc1Cn1cc(/C=N/NS(=O)(=O)c2ccc(I)cc2)c2ccccc21 408812287 OHAPZWLDMHFMFQ-VULFUBBASA-N 540.386 4.478 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(I)c(OC(C)=O)c(OCC)c4)c(=O)n32)cc1 408849013 XTXADWZCAAPJPX-GTWFGUSFSA-N 688.540 4.292 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC(=O)OC 409317481 UHNJQHSMHHLRPJ-UHFFFAOYSA-N 537.208 4.308 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(OC)c(OC)c1OC 2190934 WDBIHFFBYRKMGV-MWTRTKDXSA-N 513.612 4.325 30 40 KIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@H]1c1cc(OC)ccc1OC 8838177 DSLGXGOGTKRBNO-SBXHHDGASA-N 508.571 4.222 30 40 KIEB COc1cccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N=3)c1OC 28466253 KVUXCONYZIPVJR-YOKWNPFVSA-N 509.027 4.275 30 40 KIEB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1 32971073 LUSPGDHXDJRBCX-UHFFFAOYSA-N 515.595 4.271 30 40 KIEB C=CCOc1c(Br)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1I 408902402 IMTUYJZHVCLIAL-YBEGLDIGSA-N 539.192 4.389 30 40 KIEB C=CCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC)c(OCC)c1)C(C(=O)OC)=CN=2 408942931 LMHVCGMNYPMHOT-VVIXHQMUSA-N 599.503 4.143 30 40 KIEB CCOC(=O)[C@H](C)Oc1c(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409285158 WMKJMXKQWSBOMK-NSHDSACASA-N 582.205 4.351 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(I)cc2)nnc1[C@H](C)NC(=O)c1ccccc1 409340886 BKKRQIHMGSCCMI-HNNXBMFYSA-N 547.422 4.291 30 40 KIEB C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(CCC)N=3)c2ccccc21 409388786 NPQZISGSXRFMAV-KQAPWQHSSA-N 622.541 4.252 30 40 KIEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(O)c(-c4nnc(C)o4)c3)C[C@H]1C)C2=O 604403845 AGDJEUSVMAUUIZ-NDHGSNPTSA-N 511.918 4.340 30 40 KIEB biogenic CN1C(=O)C(/C(=N\CCc2c[nH]c3ccc(OCc4ccccc4)cc23)c2ccccc2)C(=O)N(C)C1=O 8695138 KUYPGDFUUNIKDR-QVTSOHHYSA-N 508.578 4.445 30 40 KIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(O)c(OC)c2)cc1Cl 16733675 GBNRSRDZHMOEOV-QHCPKHFHSA-N 502.995 4.373 30 40 KIEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(C(=O)OC)cc2)nc1C 53333266 ZAXCWIQYWUVIAY-QFIPXVFZSA-N 576.583 4.135 30 40 KIEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(OC)c(O)c1 100600149 VDEZNNIAKKOPBN-PIIWDFAUSA-N 537.609 4.359 30 40 KIEB C=C1[C@@H](O)[C@@H]2/C=C/C[C@H](C)/C=C(/C)[C@@H](OC(C)=O)C(=O)/C=C/C(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C 101137610 YLUDCJQWXLSNNQ-NWJVICLCSA-N 570.686 4.163 30 40 KIEB biogenic,in-vitro C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1Br 408777861 KMTCBBSOASJVPF-OQLLNIDSSA-N 518.161 4.198 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC#N)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408940198 OGIBXECBOKKPRV-IGSWSUAKSA-N 641.500 4.159 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OC)c1OCc1ccccc1Cl 408958132 VIBGMEXBEDSREE-QQSWJJLXSA-N 639.105 4.448 30 40 KIEB C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O 409047968 QETGVSIMEOPKCV-LDADJPATSA-N 501.358 4.145 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC(C)=O)c([N+](=O)[O-])c1 409324592 UISXZDWGMAVCKD-UHFFFAOYSA-N 507.728 4.481 30 40 KIEB C[C@H](Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1I)C(=O)O 409402170 GTBNJNZFADIHKH-HNNXBMFYSA-N 539.329 4.402 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@@H](C)C(=O)O)c([N+](=O)[O-])c1 1531268465 DOVHRYUJQSOHPV-XIXVAHAYSA-N 547.362 4.153 30 40 KIEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCc1ccc(F)cc1 59139913 OOMWZXAYIWYULR-UHFFFAOYSA-N 503.393 4.494 30 40 KIEB O=C1C(Br)=C/C(=C2\C=C(Br)C(=O)C(Br)(Br)C2=O)C(=O)C1(Br)Br 150339439 TXVRNSYUSPFGSX-ARJAWSKDSA-N 689.568 4.116 30 40 KIEB Cn1ccnc1Sc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1[N+](=O)[O-] 150451756 CYVSNGVMVHXMTR-KBVAKVRCSA-N 680.725 4.069 30 40 KIEB COC(=O)C1=C(C)N(c2cc(C)cc(C)c2)/C(=C/c2ccc(CNS(=O)(=O)c3ccccc3)o2)C1=O 408828490 NBZHLRFWQMLZHG-BUVRLJJBSA-N 506.580 4.252 30 40 KIEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)cc1OCC 408938398 HRWMQVQJBVEQNB-RWTNITNYSA-N 587.481 4.134 30 40 KIEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(OCC(=O)O)c(I)c2)C1=O 408996783 JXXWITVIGRIEPK-BOPFTXTBSA-N 551.358 4.298 30 40 KIEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 409030477 DNXRUSURFVAJRI-QARYAGPDSA-N 612.104 4.158 30 40 KIEB C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC 409043259 YPJULCNFWDIUES-MFCBUNOESA-N 702.567 4.219 30 40 KIEB COC(=O)C[C@@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1cc2cccc3c2n(c1=O)CC3 524732161 ZSFMAACXGNGNHJ-GPLMECSSSA-N 594.016 4.310 30 40 KIEB biogenic CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1O[C@@H](C)C(=O)O 1531264517 AAVJQYJADAGSCM-SWPGBWKJSA-N 517.336 4.315 30 40 KIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@H](C)C(=O)O)c([N+](=O)[O-])c1 1531347021 HISYQSSUZIRBKV-PTFKFJSFSA-N 547.362 4.323 30 40 KIEB C[C@@H](Oc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1I)C(=O)O 1531383359 GTBNJNZFADIHKH-NXYZXBHKSA-N 539.329 4.402 30 40 KIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(OC)c(OC)c1OC 2190935 WDBIHFFBYRKMGV-QMHKHESXSA-N 513.612 4.325 30 40 KIEB NC1=C(c2nc3ccccc3s2)C(=O)CN1c1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2)cc1 3269761 KWTGSRMOVILKNF-UHFFFAOYSA-N 518.982 4.462 30 40 KIEB O=S(=O)(c1ccc(Cl)c(/N=C/c2cn(-c3ccccc3)nc2-c2cccnc2)c1)N1CCOCC1 12558351 FHDMVKJLCIIMMS-OGLMXYFKSA-N 508.003 4.359 30 40 KIEB Cc1cc(Br)c(Nc2nc(N/N=C/c3cccc(O)c3)nc(N3CCOCC3)n2)cc1Cl 16268068 IGSRHMJKQLUHMA-WYMPLXKRSA-N 518.803 4.328 30 40 KIEB Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(OCc3ccccc3)cc2)cc1 32508183 QJUWVCJNXRIYBC-UEKNMVOQSA-N 506.649 4.418 30 40 KIEB N#Cc1c(N2CCOCC2)nc(N)c2c1[C@](C#N)(CC(=O)c1ccc(Br)cc1)C(C(=O)c1ccc(Br)cc1)=C2N 97982674 CXFWCNVEZJFEMZ-GDLZYMKVSA-N 662.342 4.498 30 40 KIEB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)/N=C2\N=C3C=CC(I)=CN3Cc3ccccc32)cc1 102941868 RBZWNROXHVDBEU-RVROXKIYSA-N 586.455 4.182 30 40 KIEB COc1ccc(OC)c(NC(=O)C[C@@H]2S/C(=N/c3ccc(Cl)cc3)N(C[C@@H]3CCCO3)C2=O)c1 102961773 HFEAFNNEIPBDFK-JOHAUJDZSA-N 504.008 4.497 30 40 KIEB CCOc1ccccc1[C@H]1[C@@]2(C#N)CN(Cc3ccco3)C[C@@]1(C#N)C1=NCN(Cc3ccco3)CN1C2=S 103519125 ZKXHHTUWANQJDN-MOZWKJSSSA-N 540.649 4.363 30 40 KIEB COC(=O)[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 118921950 NKRULBMECTXIEI-MSSQCYOOSA-N 583.682 4.197 30 40 KIEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCCCCC(=O)N[C@@H](C(=O)O)[C@H](O)c1cccc([N+](=O)[O-])c1 150344908 TVABWOPTIIOALB-RHAFHNDESA-N 767.873 4.030 30 40 KIEB COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc(I)c1OCC#N 408791020 ZYMWCJNTJKNZHG-ANVDJJBOSA-N 549.346 4.134 30 40 KIEB C=CCc1cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccc([N+](=O)[O-])cc1 408944508 GQXOAWJATOZDJV-COGPIWQNSA-N 659.696 4.423 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O[C@H](C)C(=O)OC 409310958 CVXUMRKOBRQYJJ-OAHLLOKOSA-N 516.392 4.333 30 40 KIEB CCOC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409404393 KWIRNJUROVFOPH-QGZVFWFLSA-N 516.510 4.193 30 40 KIEB Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)cc1 9192781 LOSGMMHHXSLRGY-MUUNZHRXSA-N 527.621 4.270 30 40 KIEB O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1 9380548 HTPHJCFJNOYBKJ-FQEVSTJZSA-N 511.332 4.222 30 40 KIEB CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCc1ccccc1 97970104 ZMJCIFMHWMEALU-HKBQPEDESA-N 600.668 4.346 30 40 KIEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC 101310329 FBVPATMHDCDPFX-VTVSLZSGSA-N 562.663 4.118 30 40 KIEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(O)cc1 102732379 UBLMLYYITRJJOR-DFXXOVSGSA-N 528.605 4.034 30 40 KIEB CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)cc1OCC 102870994 DATXTQZDKXLCEZ-ONQGDUAMSA-N 538.641 4.409 30 40 KIEB CC(/C=C\C=C/C=C\C=C/C=C\C(=O)C1=C(O)[C@H](CCC(=O)O)N(C)C1=O)=C/[C@H](C)[C@@H](O[C@H]1C[C@@H](O)[C@@H](O)[C@@H](C)O1)C(C)C 104270288 HAZLQDHRVYLCDC-SSWWRHHKSA-N 613.748 4.334 30 40 KIEB C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 118921747 LVCHBVZMKQKTID-RDMVSPATSA-N 593.721 4.043 30 40 KIEB COc1ccc(C(=O)Oc2c(Br)cc(/C=N/NS(=O)(=O)c3ccc(C)cc3)cc2OC)cc1 408898421 LBOBBRDRFMUJJS-AFUMVMLFSA-N 533.400 4.306 30 40 KIEB O=C(O)COc1c(I)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1I 409040435 XSFQDMQDKYWONT-XQFZAKLLSA-N 613.993 4.073 30 40 KIEB CCOC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409277301 BNZMLDOIEIVABL-LLVKDONJSA-N 537.754 4.242 30 40 KIEB COC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409406370 QGYOHRRMORTEJC-OAHLLOKOSA-N 506.902 4.448 30 40 KIEB N#Cc1ccc(-c2ccc(OC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3N3CCOCC3)cc2)cc1 3310909 LPQKPUKLODYINP-UHFFFAOYSA-N 531.634 4.456 30 40 KIEB CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1 53306793 XTGOZMLDTIEDFA-OAQYLSRUSA-N 536.562 4.191 30 40 KIEB CCOc1cc(Br)c(N2/C(=N\C(=O)Cc3ccc(OC)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC 101311147 ZTSYUZFIHJQXFE-YRHWURMHSA-N 583.526 4.099 30 40 KIEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccc(Cl)cc3)oc12 102499341 KHDSBSITEAQHFQ-ZHHPLPSFSA-N 510.974 4.239 30 40 KIEB COCCCN1C(=O)[C@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)S/C1=N\c1ccc(C)c(C)c1 102961058 DGZVKZSHFYLSAC-VHAJSEAWSA-N 500.577 4.217 30 40 KIEB C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1OC 408770329 WHNCHFVWAVRSBV-VPVLBGOXSA-N 706.409 4.361 30 40 KIEB CCOC(=O)COc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1I 408795735 WCCPCEOWSJZUBM-UXVYDAHRSA-N 566.373 4.165 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)ccc1OC 408828092 VRMRTJIHEJCERW-CSJROMOCSA-N 532.662 4.323 30 40 KIEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OS(=O)(=O)c1ccc(OC)cc1 408921455 AWNNXWFLDFOJDW-OEAKJJBVSA-N 516.488 4.124 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)c(OCc2ccc(C#N)cc2)c(OC)c1 408953676 OVXVCFKNKVYILQ-RIIXYJQGSA-N 755.566 4.271 30 40 KIEB C=CCN1C(=O)N/C(=C/c2cc(I)c(OCc3ccc(C(=O)O)cc3)c(OCC)c2)C1=O 409148315 YEIDWMIBOORWJK-WOJGMQOQSA-N 548.333 4.046 30 40 KIEB CCOC(=O)[C@@H](C)Oc1c(OCC)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409288143 DEXFPXAPPKTSQH-CQSZACIVSA-N 561.389 4.241 30 40 KIEB COC(=O)C[C@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1cc(OC)c(OC)c(OC)c1 524730682 SNWNLWGZRUZGBY-BOWJYTNOSA-N 591.009 4.465 30 40 KIEB biogenic C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1 2093886 HUXZQVOQGABOOF-UHFFFAOYSA-N 509.653 4.467 30 40 KIEB C#CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)c2c(-c3ccccc3)n(CC)c3ccccc23)cc1 12598904 DGNPPEIYHXHHTB-UHFFFAOYSA-N 500.576 4.279 30 40 KIEB C[C@@H](NC(=O)/C(C#N)=c1\s/c(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)c(=O)n1-c1ccccc1)c1ccccc1 100989212 UKBRQRMUJVQVBC-NHANPXGUSA-N 562.607 4.448 30 40 KIEB COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2C[C@@]3(C)C[C@H]2CC3(C)C)cc1OC 103763520 UVDCVUHAKQVKOZ-NKLJUQNYSA-N 502.593 4.257 30 40 KIEB CC(=C/[C@H](C)[C@@H](O[C@H]1C[C@@H](O)[C@@H](O)[C@@H](C)O1)C(C)C)/C=C/C=C\C=C/C=C\C=C/C(=O)C1=C(O)[C@H](CCC(=O)O)N(C)C1=O 104270300 HAZLQDHRVYLCDC-MTPSSIJRSA-N 613.748 4.334 30 40 KIEB C=CCSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)s1 224349342 BLTMKFSFXIKOHO-LBPRGKRZSA-N 507.490 4.304 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)N2CCOCC2)c(OC)c1 409313313 BLIQPIFYCGESRX-UHFFFAOYSA-N 636.341 4.393 30 40 KIEB COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@@H](C)C(=O)O 1531197987 OMMMZPHSXALRGZ-OFAQJKEFSA-N 532.391 4.208 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O 1531333406 NDWNGSBVJCFKKL-BPDROILWSA-N 537.754 4.407 30 40 KIEB COc1cc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)cc(OC)c1O 959851 UKPFJRCEGUZINB-HXUWFJFHSA-N 509.559 4.489 30 40 KIEB CCN1C(=O)C[C@@H](C(=O)Nc2ccc(I)cc2)S/C1=N\c1ccc2c(c1)OCO2 100196462 KKLLGKQEXSOYID-DVCONVQISA-N 523.352 4.000 30 40 KIEB CN1CCc2c(sc(/N=C/c3cc(I)cc(I)c3O)c2C#N)C1 100738082 VCRPTWZOSLQAKI-IFRROFPPSA-N 549.175 4.273 30 40 KIEB CN(C)c1ccc(C=NN=C(C#N)S[Sn](Cl)(c2ccccc2)c2ccccc2)cc1 263613896 ZUJGOQTYEGYBMW-UHFFFAOYSA-L 539.680 4.237 30 40 KIEB COc1cc(/C=C2/SC(=Nc3ccccc3I)NC2=O)cc(I)c1OCC(=O)O 408748814 HXQLCLLJXKUFQB-OVCLIPMQSA-N 636.205 4.259 30 40 KIEB CN1C(=O)/C(=C/c2cc(I)c(OCC(=O)O)c(I)c2)S/C1=N/c1ccc(C(=O)O)cc1 408796118 ODRCQLVOHYQJPC-ZARUCZDRSA-N 664.215 4.291 30 40 KIEB C=CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(C)cc1)C(C(=O)OCC)=C(C)N=2 408831352 PFVOKFIRZCZFNJ-FCKOQQNDSA-N 553.478 4.434 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1 408940641 CEJKZQNLBUPMGH-OCXLSZSESA-N 609.079 4.440 30 40 KIEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1c(C)n(Cc2ccc(C#N)cc2)c2ccccc12 408959417 ZOSLSHGUJZTQIE-LIVLMONESA-N 636.709 4.390 30 40 KIEB CCNC(=S)N/N=C/c1cc(Br)c(OCCOCCOc2cccc(C)c2)c(OCC)c1 408970708 CEGIJBHDBLTXOZ-WGOQTCKBSA-N 524.481 4.449 30 40 KIEB C=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@H](C)C(=O)O 409287836 ZUKSNEJSIKXJCA-CQSZACIVSA-N 514.376 4.193 30 40 KIEB CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(OCC)c(OCC)cc1Br 32506289 OSFXXAIZIDMHPB-GREVDYEHSA-N 519.483 4.038 30 40 KIEB O=C1O[C@@H](c2ccnc(NS(=O)(=O)c3ccc(NC=C4C(=O)c5ccccc5C4=O)cc3)n2)Cc2ccccc21 100430113 VCMRIZVVXXBTEU-RUZDIDTESA-N 552.568 4.107 30 40 KIEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c1C 102537930 PZWGKNVIENLPHI-ZZIWUOEGSA-N 509.647 4.479 30 40 KIEB O=C(O)CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 102929677 VTSBNODQVYOFDI-NHFXJNLRSA-N 517.332 4.424 30 40 KIEB C#CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC 409104851 IVDZPRGRSIJLLJ-ZMIGGIFCSA-N 675.976 4.382 30 40 KIEB O=C(COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Br)N1CCOCC1 409308287 WXOGPUKCPAGSRM-UHFFFAOYSA-N 553.457 4.327 30 40 KIEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1[C@@H](C)NC(=O)c1ccccc1 409358417 SXHIITWWHLSPGX-GOSISDBHSA-N 507.616 4.251 30 40 KIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 409402753 FZSUHVNEXFEIPP-KLDKWKSESA-N 540.370 4.476 30 40 KIEB COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@H](C)C(=O)O 1531197986 OMMMZPHSXALRGZ-HXGLEVQOSA-N 532.391 4.208 30 40 KIEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(I)cc2)S/C1=N\c1ccc(OC)cc1 2051612 CRVXFGGCAYANFX-YQMDHOPXSA-N 521.380 4.446 30 40 KIEB CCOC(=O)C1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Br)s1 3619670 GRRYFINCONOXMF-FQEVSTJZSA-N 580.526 4.138 30 40 KIEB COc1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccc(C(C)C)cc3)n(-c3ccccc3)c2=O)cc1OC 9347734 VHBWDXVFEFERRV-DSQDTXNJSA-N 525.630 4.181 30 40 KIEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC 20263566 PQIHPYDNGHGQNQ-XMMPIXPASA-N 515.006 4.048 30 40 KIEB O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1 32508166 DNEHUJGXFVQKCA-CRBNOVAWSA-N 506.649 4.500 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccc2c(c1)OCO2 100732708 PXGYIFCOHUCIAZ-BAEUJYSMSA-N 533.577 4.138 30 40 KIEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F 101311696 ODTIBGXNJRXUOK-UXXJNNTFSA-N 612.543 4.326 30 40 KIEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(CC)CC)cc1 102889481 JIHYSLVRWJKTHJ-CZNAVJSXSA-N 508.615 4.400 30 40 KIEB C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OCC)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409077211 CVUOXRLLSSGXIW-UHFFFAOYSA-N 521.473 4.447 30 40 KIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)O)c([N+](=O)[O-])c1 409309176 CPFJRTACKJGWAZ-ZDUSSCGKSA-N 517.336 4.144 30 40 KIEB COCCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N/c1ccccc1C(C)C 16035381 STQWTTUWPUEBAR-LRJXLTTPSA-N 500.577 4.334 30 40 KIEB COc1ccc2[nH]cc(CCN/C(=N\C(=O)CSc3nc4ccccc4[nH]3)Nc3nc(C)cc(C)n3)c2c1 101980227 WPSPFEFFPGWNKM-UHFFFAOYSA-N 528.642 4.379 30 40 KIEB Cc1ccc(S(=O)(=O)N(C)c2ccc(N(C[C@H](O)CON=C3c4ccccc4-c4ccccc43)S(C)(=O)=O)cc2)cc1 102415107 NHQYOBQDBFHMJW-VWLOTQADSA-N 605.738 4.397 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@H]2c2ccccc2F)nc1C 102651287 DJIDNDYSPPDLAS-YDJIHCHBSA-N 524.526 4.165 30 40 KIEB N#Cc1ccc(OCC(=O)N(C(=O)COc2ccc(C#N)cc2)c2ccc(N)c(S(=O)(=O)Nc3ccccc3Cl)c2)cc1 102932375 JOMYFCMXHNLBSS-UHFFFAOYSA-N 616.055 4.484 30 40 KIEB COc1cc(C(=O)ON2C(=O)[C@@H]3[C@@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)cc(OC)c1OC 104205097 UIPLTUNJMRRVHM-IDFFQHIHSA-N 580.031 4.231 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 109016044 AHSUVHZMCGCGBF-INIZCTEOSA-N 500.024 4.277 30 40 KIEB O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]3[C@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 253488034 VUSMFJZPRSWYPA-WIABGLAMSA-N 566.997 4.489 30 40 KIEB COc1cc(Br)c(O)c(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 408592670 ZZUQTKPMPXQCKO-JOMPAZHXSA-N 503.352 4.389 30 40 KIEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1OCC 408824209 GIAOPEHRJCEQIZ-ASSGYOTOSA-N 532.662 4.243 30 40 KIEB C#CCOc1c(I)cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1OC 408848784 UDCWIZHFDIPOPH-XYOKQWHBSA-N 587.222 4.450 30 40 KIEB C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(I)cc3)c(OCC)c2)C(=O)NC1=S 408903020 NXBZIKLQIHWKRA-LDADJPATSA-N 548.402 4.082 30 40 KIEB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cccc(OC)c4OCc4ccc(C#N)cc4)c(=O)n32)cc1OCC 408946763 PSMXKDTUJVIWEB-LJXYKXBISA-N 625.703 4.275 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)cc(OC)c1OCc1ccc(C#N)cc1 408948999 LFXPOCYDSIZTKF-YMONGCMRSA-N 755.566 4.271 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409357012 ICQCCLQNDPMLTM-AWEZNQCLSA-N 500.968 4.248 30 40 KIEB C=CCn1c(CNS(=O)(=O)c2ccc(Br)cc2)nnc1SCc1cccc(OC)c1 3125401 VVSUUDITXFVAIK-UHFFFAOYSA-N 509.451 4.006 30 40 KIEB Cc1ccccc1OCCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(C)C)cc1 8987136 HWRJMVWLYZAARR-IUKMQXEJSA-N 506.624 4.498 30 40 KIEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 20219755 JQPFFHFVMMXUDC-SANMLTNESA-N 508.615 4.173 30 40 KIEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccco3)cc2)c1 20231168 SJSKFNKTPLBMFD-HHHXNRCGSA-N 516.594 4.468 30 40 KIEB CSCC[C@H](NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 59485549 VFSWERFCRWAENE-JHHTVRKHSA-N 506.709 4.395 30 40 KIEB COc1ccc(CCN2C(=O)[C@@H](CC(=O)Nc3ccccc3F)S/C2=N\c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 97982142 RDXYLDIMMMMZHT-FKMACVBZSA-N 626.732 4.058 30 40 KIEB CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C\c2cccc(NC(=O)c3ccc(Cl)cc3)c2)c(=O)n1C[C@H]1CCCO1 103003125 VXNWZYKPVVHMBX-IUWMTZJRSA-N 550.080 4.113 30 40 KIEB CCOc1ccc(NC(=O)/C(CC(=O)c2sc(Nc3ccc(C)cc3)nc2C)=N\NC(N)=S)cc1 104301571 CXHFCFJPQCEJGK-CEUNXORHSA-N 510.645 4.303 30 40 KIEB O=C(Oc1cccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1)c1ccc([N+](=O)[O-])cc1 408725944 QZNDUZXYDJEAQJ-TURZUDJPSA-N 530.589 4.426 30 40 KIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1 409069066 VTVXHPAVVTYOOI-OEAKJJBVSA-N 577.571 4.074 30 40 KIEB COc1cccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1O[C@H](C)C(=O)O 409295841 GIAMQAYRQVLROA-CYBMUJFWSA-N 502.365 4.199 30 40 KIEB COc1cc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc(Br)c1OCc1ccc(C#N)cc1 409328675 ZSYQLWVBLVNISX-IUXPMGMMSA-N 519.398 4.194 30 40 KIEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409340701 AQTMIGFFCVEQQX-QFIPXVFZSA-N 507.616 4.329 30 40 KIEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)cc(Br)c1Oc1ccc([N+](=O)[O-])cn1 409347037 NEMLNUXVZRTQSU-UHFFFAOYSA-N 516.695 4.496 30 40 KIEB CCOc1cc(/C=N\Nc2nncn2/N=C/c2cc(Br)c(O)c(OCC)c2)cc(Br)c1O 100941960 RHJHGCSDZZYEDI-IUUWICKGSA-N 568.226 4.340 30 40 KIEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl 101316106 TVFAYXHTEIACPD-LHUFXSHWSA-N 517.829 4.086 30 40 KIEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC 102650971 XMALMOWLFVJKEW-ZHJYXLETSA-N 564.679 4.342 30 40 KIEB O=[N+]([O-])c1cccc([N+](=O)[O-])c1/C=N/Nc1nnc(N/N=C/c2c([N+](=O)[O-])cccc2[N+](=O)[O-])c2ccccc12 104079746 QJQKWKADYMXPOK-ASIDMNOUSA-N 546.416 4.155 30 40 KIEB C#CCOc1ccc(Br)cc1/C=C(\Sc1n[nH]c(-c2cc(OC)cc(OC)c2)n1)C(=O)O 408634700 WOUFKOJBDYPSEA-ODLFYWEKSA-N 516.373 4.481 30 40 KIEB O=C(O)c1ccc(COc2ccc(/C=N/Nc3ncccc3[N+](=O)[O-])cc2I)cc1 409100055 PLGSPIMPSDWJBC-FOKLQQMPSA-N 518.267 4.318 30 40 KIEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(OC)c1OCc1ccc(C)cc1 409126020 GNZWMTUBLUFZDP-LFVJCYFKSA-N 522.623 4.206 30 40 KIEB COC(=O)[C@H](C)Oc1cc(Br)c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC 409306651 RGFUGXQNKFRWQT-NSHDSACASA-N 553.207 4.061 30 40 KIEB O=C(COc1ccc(/C=C2\SC(=Nc3ccccc3)N(C[C@@H]3CCCO3)C2=O)cc1Br)N1CCOCC1 409377791 JWQRRXXAIUEANL-KDHKAMAMSA-N 586.508 4.470 30 40 KIEB CC(=O)/C(C(=O)OC(C)(C)C)=C1/N=C(NC(=O)c2ccccc2I)c2ccccc21 1889275 JFDYJXLISAGKKD-HNENSFHCSA-N 516.335 4.123 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 8441326 YUGIAUUCTWRLSM-AREMUKBSSA-N 502.567 4.298 30 40 KIEB Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)cc1 9192782 LOSGMMHHXSLRGY-NDEPHWFRSA-N 527.621 4.270 30 40 KIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccc(Cl)c1 20150218 PWZMDCKEEOMTSI-QFIPXVFZSA-N 502.011 4.382 30 40 KIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@@H]2c2ccc(OC)c(OC)c2)nc1C 53292066 ZNRRNSBTQCETEZ-NRFANRHFSA-N 538.578 4.355 30 40 KIEB Cc1c(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C 102858797 MGDBJEXCXZZANA-UVDRRRQGSA-N 510.506 4.019 30 40 KIEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(O)c(OCC)c2)nc1C 102874200 LXITXUKWXPJCRI-YDJIHCHBSA-N 508.552 4.359 30 40 KIEB C/C(=C\[C@@H](O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@@H]3O)C(=O)O 299817909 YVIVANDTNNUXRH-BZVCNLNOSA-N 514.659 4.052 30 40 KIEB biogenic,in-vitro C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(O)c(OC)c1)C(C(=O)Nc1ccccc1)=C(C)N=2 408813695 DNVRYGPMLFLHJV-ASZNLBCTSA-N 630.520 4.363 30 40 KIEB CCOc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1 409130844 NSCXAHOLQWKRIV-UHFFFAOYSA-N 517.538 4.231 30 40 KIEB Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c3ccccc32)c([N+](=O)[O-])c1 409149357 COWHOIFAIVLWKI-ZSMWSTQTSA-N 598.615 4.247 30 40 KIEB CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC#N)c(OC)c3)C2=O)ccc1Cl 409151511 HJVAMSPZCMZCMC-MTJSOVHGSA-N 543.985 4.493 30 40 KIEB COC(=O)C1=C(C)N(c2ccccc2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C)c(C)c3)o2)C1=O 409184230 FXTCVSVBPKHKFP-BUVRLJJBSA-N 513.550 4.029 30 40 KIEB COc1c2c(c(Br)c3c1OCO3)CCN(C)C(C(=O)c1ccc(NC(=O)CN3CCCCC3)cc1)=C2 524732049 VHICLUWTTQDXER-UHFFFAOYSA-N 556.457 4.323 30 40 KIEB biogenic C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccc3c(c2)OCO3)c1 13138169 NYVNEEJJPOIPOE-UHFFFAOYSA-N 514.987 4.389 30 40 KIEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(CC)CC)cc1OCC 97953958 GFGJXSQZYZLWMO-MHZLTWQESA-N 536.625 4.341 30 40 KIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@@H]1c1ccc2c(c1)OCO2 100732699 PXGYIFCOHUCIAZ-YZYNAAERSA-N 533.577 4.138 30 40 KIEB CCCCOc1cccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 101310437 KXNIKFUGHBLJRN-LDSXRLKVSA-N 509.049 4.199 30 40 KIEB CCN(CC)S(=O)(=O)c1ccc(C(=O)/N=C2\N=C3C=CC(Br)=CN3Cc3ccccc32)cc1 102947593 HUEBZTISWLKEMR-VYIQYICTSA-N 527.444 4.324 30 40 KIEB C#CCOc1c(I)cc(/C=N/Nc2nc3nonc3nc2Nc2cccc(Cl)c2)cc1OC 103782655 RIVSDQGWIPSQBX-BHGWPJFGSA-N 575.754 4.481 30 40 KIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OS(=O)(=O)c5ccc(C)c([N+](=O)[O-])c5)cc4)c(=O)n32)cc1 408851295 AYJZMPJKUMLMIW-UNDLXJOSSA-N 675.741 4.347 30 40 KIEB C=CCOc1c(Cl)cc(Cl)cc1/C=N\N[C@@H](O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC 408944089 GHBATPMMGSXCJX-RXKYXHDOSA-N 593.464 4.079 30 40 KIEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(C)n(-c2ccc(I)cc2)c1C 408948546 KQVCUJZYBOZJHC-UNNJPPRRSA-N 687.535 4.219 30 40 KIEB N#Cc1ccccc1COc1c(I)cc(I)cc1/C=C1/SC(=O)N(CC(=O)N2CCOCC2)C1=O 409132856 LYEAJUGHBMVPTQ-KEBDBYFISA-N 715.307 4.242 30 40 KIEB COC(=O)COc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409286638 QNKSLXRBWPTVTB-UHFFFAOYSA-N 551.781 4.452 30 40 KIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OC)c(I)c1 1531235893 FSKFADIKZYEJBN-BHGWPJFGSA-N 584.208 4.150 30 40 KIEB