smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 781374 KMEHLAPSAJMZBM-FYSMJZIKSA-N 512.946 4.800 30 40 KJEB COc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1OCc1ccccc1[N+](=O)[O-] 6906989 USZLCGBLMFYKQK-VUTHCHCSSA-N 546.632 4.794 30 40 KJEB Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)n1-c1ccc(I)cc1 59426246 DQJJHPHPQNLREQ-SRZZPIQSSA-N 505.272 4.961 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(OC)c(OC)cc1OC 100575840 METZIKDRXPXCDU-JMQGSBJISA-N 537.609 4.654 30 40 KJEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1 101313691 CPXFSYGLYXNZCB-PNHZJWGWSA-N 546.601 4.753 30 40 KJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccncc3)cc2)c1 102712559 WKYZWVNQZWKHHP-ONQGDUAMSA-N 508.578 4.678 30 40 KJEB C[n+]1c(-c2ccc(/C=N\Nc3n[nH]c(=S)n3/N=C\c3ccc(-c4cn5ccsc5[n+]4C)cc3)cc2)cn2ccsc21 104266248 PUIJAUUYEFGTDW-VHUXLRGGSA-O 596.771 4.880 30 40 KJEB C=CCOc1c(Br)cc(/C=C2/C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1Br 408744250 ZFABRDMEBMNFNG-DHDCSXOGSA-N 536.245 4.916 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(Cc4ccc(C#N)cc4)c4ccccc34)c(=O)n2[C@@H]1c1ccc(C)cc1 408824177 PZQKRSUYTYEFQE-QQMBNGEASA-N 572.690 4.981 30 40 KJEB C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1OCC 408848600 REUXOXOAKAWCFA-GHRIWEEISA-N 515.418 4.964 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Br)cc(Br)c4OC(C)=O)c(=O)n32)cc1 408852201 DEWYDDQXBAGPMH-MFUBYVTQSA-N 676.383 4.813 30 40 KJEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)cc1Br 408911527 ZUDPPHGVHDQVNJ-GQKMNLJRSA-N 547.427 4.802 30 40 KJEB CCOC(=O)c1ccc(COc2c(/C=N\N[C@H](O)COc3ccc([C@@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)cc(I)cc2OC)cc1 408944628 GWJJFUDRDNBSJB-KCIOEORNSA-N 802.619 4.576 30 40 KJEB CCOc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc(I)c1OCC(=O)O 409072939 OAKJPTSJODFAMU-UHFFFAOYSA-N 565.404 4.587 30 40 KJEB CCOc1cc(/C=C2/S/C(=N/Cc3ccccc3)N(Cc3ccccc3)C2=O)ccc1OCC(=O)N1CCOCC1 409160447 XCBWPLZYSPFLTP-QEDHZIKMSA-N 571.699 4.996 30 40 KJEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c(OCC(N)=O)c(OC)c2)cc1C(C)C 409281769 LTDAUHLKIDYSAP-UHFFFAOYSA-N 558.635 4.658 30 40 KJEB C=CCc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(OCC)c1OCC(=O)Nc1ccccc1C 409409489 VQCDKYHZWVNXPO-ULJHMMPZSA-N 511.578 4.601 30 40 KJEB COc1c2c(c(Br)c3c1OCO3)CCN(C)C(C(=O)c1ccc(NC(=O)CC(C)C)cc1)=C2 524729757 IPWLRTVMZLMYTK-UHFFFAOYSA-N 515.404 4.883 30 40 KJEB biogenic COC(=O)COc1ccc(Cl)cc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531203888 ZEYUANFVFRHLEW-GATIEOLUSA-N 506.784 4.544 30 40 KJEB COc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1O 649648 MVNSCLVEJWRJIG-PIIWDFAUSA-N 521.610 4.979 30 40 KJEB COC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3ccccc3)C2)[C@@H]1c1ccsc1 100173679 OFSDVRCUTGJGQG-PUHATCMVSA-N 532.593 4.634 30 40 KJEB C=CCOc1ccccc1/C=c1/s/c(=C(/C#N)C(=O)Nc2ccccc2Cl)n(-c2ccc(C)c(C)c2)c1=O 100988999 PECFEIUGLKDQFF-HQYUVRSBSA-N 542.060 4.876 30 40 KJEB O=C(Nc1ccccc1)C(/N=N/c1cc(S(=O)(=O)O)ccc1Cl)=N\Nc1cc(S(=O)(=O)O)ccc1Cl 104191532 QJVIIRVRIAKJNW-FPIPYFJTSA-N 572.408 4.635 30 40 KJEB C=CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)cc1I 150497409 YUXXYUZPRUWIPO-RWTNITNYSA-N 772.399 4.590 30 40 KJEB O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]3[C@@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 229928814 PJQYFMYJOVQWMR-ZJSPYRCASA-N 553.958 4.626 30 40 KJEB COc1ccc(N=C2S/C(=C\c3cc(Br)c(I)o3)C(=O)N2C)cc1 254838804 WRLMYTICZQCQEU-STBHAXGISA-N 519.158 4.889 30 40 KJEB C=CCOc1c(/C=C(/Sc2nnc(-c3cc(OC)cc(OC)c3)n2CC)C(=O)O)cc([N+](=O)[O-])cc1OC 408634049 RJVOFMWXGLVVFI-CIAFOILYSA-N 542.570 4.682 30 40 KJEB CC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Br)cc4)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 408729968 LYYHVHTUISKCKY-KMBIYUNPSA-N 562.489 4.913 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 408780262 WJNUTFHRXOKORI-BUVRLJJBSA-N 527.533 4.886 30 40 KJEB C#CCOc1c(I)cc(I)cc1/C=c1\sc2n(c1=O)[C@H](c1ccccc1Cl)C(C(=O)OCC)=C(C)N=2 408825204 RQVVGSWBRMDWQV-ZRELAVNMSA-N 744.776 4.673 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)c(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(OCC)c1 408945332 HKBKKSRPPOWZDJ-YRMQJCIVSA-N 773.550 4.977 30 40 KJEB O=C(O)CN1C2=C(C(=O)CCC2)C(c2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)C2=C1CCCC2=O 409073495 ZMEOGNIOMGZGQS-UHFFFAOYSA-N 542.009 4.606 30 40 KJEB C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409352053 YGYXJLLCMWIMAW-CQSZACIVSA-N 513.048 4.949 30 40 KJEB COc1cc(/C=N\OCC(=O)Nc2ccccc2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 409383408 XOUPRCNQJFCJFV-MXAYSNPKSA-N 514.332 4.934 30 40 KJEB C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(C(C)C)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21 409386132 DAXCHYKOKHLONT-WGGXKBPPSA-N 574.706 4.900 30 40 KJEB COC(=O)[C@@H](C)Oc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 1531383816 QSGLBBWILKADSF-WJGWSCHNSA-N 506.356 4.649 30 40 KJEB COc1cc([C@@H](CC(=O)N2C[C@H]3C[C@H](C2)[C@@H]2CCCC(=O)N2C3)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O 1547139284 MMDISPAPOQOJNW-OQPRGMOFSA-N 709.192 4.840 30 40 KJEB COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 708369 YKTBYKQKEAVZJP-AREMUKBSSA-N 509.562 4.584 30 40 KJEB CCCCCN1C(C(=O)c2ccccc2)=C(NC(=O)COc2ccccc2)c2ccccc2S1(=O)=O 2391538 MWTAHOMOPLXLJY-UHFFFAOYSA-N 504.608 4.628 30 40 KJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1C 8982517 WNNYHQCFJSXSPM-MHZLTWQESA-N 506.643 4.783 30 40 KJEB COC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(F)cc3)N(CCc3ccc(OC)cc3)C2=O)cc1 97960239 OOKLMKNSUHVHQY-UCSRTCPSSA-N 535.597 4.824 30 40 KJEB C=CCN1C(=O)/C(=C/c2cccc(I)c2F)S/C1=N/S(=O)(=O)c1ccc(C)cc1 100973511 YTEDQELMBMUDED-CWFLJIKZSA-N 542.395 4.586 30 40 KJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@@H]2c2cccc(Br)c2)nc1C 102521973 CMWCBPNORLXNOD-WOOAAIBNSA-N 557.422 4.944 30 40 KJEB CCOc1cc(/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 250410695 VEGLLGPJUCJOSL-OGLKEFEVSA-N 568.411 4.656 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2cccc3ccccc23)cc1 408941293 CSVKHNKQPLQZEJ-LHOCNBBZSA-N 624.694 4.939 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Cl)cc(Cl)c1OCc1ccc(C#N)cc1 408951253 MXXYKSMHXNWEHG-IVHJRGKWSA-N 668.534 4.965 30 40 KJEB CCOc1cc(/C=N/Nc2cc(N(C)C)nc(N(C)C)n2)cc(Br)c1OCc1ccccc1F 408971072 HCUQHHLCKVGVCY-MZJWZYIUSA-N 531.430 4.934 30 40 KJEB C#CCOc1c(I)cc(/C=C2\SC(NC(=O)c3ccccc3C)=C(C(=O)OCC)C2=O)cc1OCC 409050970 FPDCORVFSGCVIJ-QNGOZBTKSA-N 617.461 4.872 30 40 KJEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)O)c(I)c2)C1=O 409166077 CTQIPMBWMNTKDJ-FRKPEAEDSA-N 599.200 4.625 30 40 KJEB C[C@@H](Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1I)C(=O)O 409279536 HIJBZABBGRACLK-OAHLLOKOSA-N 545.377 4.783 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OC 409310291 UAWUTEWCIMLWPT-UHFFFAOYSA-N 524.169 4.673 30 40 KJEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Br)c1OCC(=O)Nc1ccccc1C 409363848 JJPLLQPYAYNEHO-UHFFFAOYSA-N 616.266 4.844 30 40 KJEB COc1c2c(c(Br)c3c1OCO3)CCN(C)C(C(=O)c1ccc(NC(=O)COc3ccc4c(c3)OCO4)cc1)=C2 524730282 DEODHTFAJCIAAF-UHFFFAOYSA-N 609.429 4.644 30 40 KJEB biogenic CC(=O)Oc1c(Cl)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531091872 AIGSZGWAYJJBEW-VROXFSQNSA-N 521.755 4.826 30 40 KJEB CCOC(=O)[C@@H](C)Oc1ccccc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531203696 HOVBWWSGZNRSIR-ZASWBZMTSA-N 500.393 4.669 30 40 KJEB COC(=O)c1ccc(CNC(=O)C[C@@H](C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)c2ccc3c(c2)OCO3)o1 1547139121 KACAVDBCUZNGEW-MWWQNTRASA-N 668.051 4.691 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(OC)c(OC)c4)[C@H]3c3cccc(O)c3)c2c1 59090453 FYDZLMMHBZFPQQ-HHHXNRCGSA-N 528.561 4.720 30 40 KJEB COc1ccc(CCNC(=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)cc1OC 70698554 UPWSSCXHVGUGOA-LEOOHTRYSA-N 609.760 4.518 30 40 KJEB biogenic C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc(OC)cc2)nc1C 97955768 UCQAHWKMYBCXTD-CMJOXMDJSA-N 546.601 4.909 30 40 KJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)cc1OCC 102890066 SGUIRXDCDSDEKC-ROBPHKHBSA-N 514.578 4.824 30 40 KJEB C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2)C2=C(N=3)c3ccccc3CC2)c1 145528373 AELBDDWBNOPJJK-PQRKSKNISA-N 506.627 4.892 30 40 KJEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(I)c1OCc1ccccc1 408751163 XFJZKRYMPGICDR-KSEXSDGBSA-N 504.284 4.628 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(Oc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])c(OC)c4)c(=O)n32)cc1 408844816 FJMAXDTZHNXIFV-OBDCIHEFSA-N 672.672 4.980 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OCC 408930713 BALMCBDXPRRNGI-MOSHPQCFSA-N 529.412 4.843 30 40 KJEB CCOC(=O)c1ccc(Cn2c(C)c(/C=N\N[C@@H](O)COc3ccc([C@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)c3ccccc32)cc1 408937995 AHBZFGYELBLTHM-QWSDIWATSA-N 683.762 4.695 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(OC)c1 408945831 HUKYWFNKLZMTOV-MVDAXXFPSA-N 759.523 4.587 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OCC#N)c(OCC)c4)c(=O)n32)cc1 408953789 YDCPWIQAZYQJAF-UXCHMGEPSA-N 594.693 4.574 30 40 KJEB C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)cc1OC 408958313 VNGJEILYUUCQOO-PLQXQRLBSA-N 737.410 4.583 30 40 KJEB COc1cc(/C=N\n2cnc3sc4c(c3c2=O)CCCC4)ccc1OCC(=O)Nc1ccc(C)cc1 409007080 MUTAVRSSDZGLSG-NUJZUDFISA-N 502.596 4.554 30 40 KJEB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Cl)c1OCc1ccccc1C#N 409021489 KBXMIGOEILUSHT-FSJBWODESA-N 530.968 4.639 30 40 KJEB N#CCOc1c(I)cc(I)cc1/C=N/NC(F)(F)C(F)(F)C(F)(F)F 409030259 CRPYBWJPYZYRJH-MUDSWDHVSA-N 594.994 4.512 30 40 KJEB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)ccc1OCc1ccccc1C#N 409242815 VZBJYLKAQDFAGK-WYMPLXKRSA-N 517.538 4.960 30 40 KJEB COC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc(C(C)C)c(OC)cc2C)nc2ccccc2c1=O 409291728 YIZTXPRLZUOPNF-UHFFFAOYSA-N 544.564 4.846 30 40 KJEB O=C(COc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1I)N1CCOCC1 409294812 CAKYUDKNNAKMCK-UHFFFAOYSA-N 662.406 4.807 30 40 KJEB C#CCOc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409296682 UXGPCGKXSGKYHV-UHFFFAOYSA-N 503.740 4.738 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(N)=O)c(Br)c1 409309296 FFDMYGIOZDVYSA-LLVKDONJSA-N 570.669 4.835 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O[C@@H](C)C(=O)OC)c([N+](=O)[O-])c1 409313129 HJBMJYXWRHMZHB-ZDUSSCGKSA-N 610.259 4.995 30 40 KJEB COC(=O)COc1ccccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C/c1cn(C)c2ccc(OC)cc12)C3=O 1082733016 NYIHUPCOXZUEQC-ORMFSKTFSA-N 539.540 4.796 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(=O)OC)c(OCC)c1 1531256663 PVTIOEUYAWNLGG-UVHMKAGCSA-N 550.837 4.988 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(O[C@@H](C)C(=O)O)c(OC)c1 1531263571 ZQOJQLFKOZMCBD-UQJRAWQTSA-N 628.261 4.849 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(O[C@@H](C)C(=O)O)c(OCC)c1 1531311759 CXAAOSTVDYETML-UQJRAWQTSA-N 628.261 4.849 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCc2ccc(O)c(O)c2)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C 1547138406 KWSIBCDGVBAUCZ-XUYQEOARSA-N 666.079 4.765 30 40 KJEB biogenic CCCCCN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2S1(=O)=O 1876718 PRZJLXXUECYBPL-UHFFFAOYSA-N 519.579 4.771 30 40 KJEB C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)c1 2652860 FALPZHDUKBLXOH-UHFFFAOYSA-N 504.564 4.598 30 40 KJEB O=C(CCN(/N=C/c1ccc(Cl)cc1Cl)C1=NS(=O)(=O)c2ccccc21)NC1CCCCC1 3642124 JBOWCQYKXNSLHR-CVKSISIWSA-N 507.443 4.617 30 40 KJEB CCOc1cc([C@H]2C(C(=O)c3ccc(OCC)c(Cl)c3)=C(O)C(=O)N2CCN(CC)CC)ccc1O 16733698 JXJJYZHWVGORMY-DEOSSOPVSA-N 517.022 4.763 30 40 KJEB COc1ccccc1-n1c(=O)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c2cc(C(=O)c3cc(F)ccc3O)cnc21 17527673 ANXVGJOWTSMGDK-UHFFFAOYSA-N 536.475 4.917 30 40 KJEB CC(C)CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)c1 97952938 BTKASXWXXZBCMY-KPURRNSFSA-N 548.680 4.736 30 40 KJEB C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](CC(=O)O)[C@@H]5CCOC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@@]21C 118918720 QDZHOVYHXGERTQ-NTMQOQLESA-N 568.755 4.851 30 40 KJEB C=CCOc1ccc(NC(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)cc1 408623654 SITRWJFDWIAIIQ-UHFFFAOYSA-N 501.402 4.848 30 40 KJEB C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(O)c(OCC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC 408817320 XMGGIYQTNCVEQV-USDTVRPUSA-N 674.573 4.761 30 40 KJEB CCOC(=O)c1ccc(COc2c(I)cc(/C=N\N[C@H](O)COc3ccc([C@@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)cc2OC)cc1 408950660 MLMDPJHVVIBSSJ-KCIOEORNSA-N 802.619 4.576 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1c(OCc2ccccc2)ccc2ccccc12 408951232 MXIWXHICUZUTML-DWVWSVQKSA-N 624.694 4.939 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2cccc(F)c2)c(I)c1 408957605 TZNYIGNXENBDBZ-KKVRIENKSA-N 718.520 4.530 30 40 KJEB COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(I)c1OCc1ccc(C(=O)O)cc1 409077397 FNNZHSVBOBGLSN-ODLFYWEKSA-N 555.324 4.922 30 40 KJEB C=CCOc1c(I)cc([C@@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1OC 409116781 LSAOSRRKBJZHSJ-FQEVSTJZSA-N 561.372 4.930 30 40 KJEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc([N+](=O)[O-])ccc2OCC(=O)N2CCOCC2)cc1C(C)C 409305204 MILPCDQPFOYZDZ-UHFFFAOYSA-N 599.644 4.532 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@H](C)C(=O)O)c(Br)c1Br 409306756 RQBYOEKKHLLPTM-SNVBAGLBSA-N 632.103 4.989 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409365510 ZZXSFFFJOBNQBL-QGZVFWFLSA-N 542.061 4.905 30 40 KJEB CCOC(=O)COc1c(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409407897 VYCGKWLVJFMYKK-UHFFFAOYSA-N 551.353 4.558 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(=O)O)c([N+](=O)[O-])c1 1531270000 SNORCHKCLVEDGN-YSURURNPSA-N 582.205 4.518 30 40 KJEB CC1=C(C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccc(Br)cc32)C(C(=O)OCc2ccccc2)=C(N)O1 989379 FHFAHTYQAOWTHT-MUUNZHRXSA-N 545.389 4.740 30 40 KJEB CS(=O)(=O)c1ccc2nc(/N=C(\O)c3ccccc3NS(=O)(=O)c3ccc(Cl)cc3)sc2c1 6146471 LNZKKJIQMOBMDN-UHFFFAOYSA-N 522.029 4.790 30 40 KJEB COC(=O)c1ccc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1 8964797 KMASJEGKTCPBQQ-VKGTZQKMSA-N 514.534 4.832 30 40 KJEB biogenic CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(Br)cc1 9311978 DGPNYCBECXATES-VAGBDARLSA-N 527.459 4.926 30 40 KJEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 59091412 VRLBQFIYDDMPJO-HHHXNRCGSA-N 540.572 4.793 30 40 KJEB CCC(NC(=O)n1cnc(/N=C(\O)NC(CC)(C(F)(F)F)C(F)(F)F)n1)(C(F)(F)F)C(F)(F)F 97951230 GVQKWTUWWNDFSD-UHFFFAOYSA-N 526.282 4.518 30 40 KJEB CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCCC(C)C 97966745 LVWTYMLEACXRQS-SMSORMJASA-N 578.706 4.744 30 40 KJEB CC(N[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)=C1C(=O)CC(C)(C)CC1=O 98044036 CNDRLQTWKWIHEP-RUZDIDTESA-N 532.637 4.970 30 40 KJEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCCN(C)C)ccc1O 102482539 NFZPEEZJRDTTHQ-CJJGVWJISA-N 510.631 4.508 30 40 KJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OC)c(OC)c2)cc1C 102482797 SOQASOXRGFGLHO-UUALVTFQSA-N 524.658 4.955 30 40 KJEB CC/N=C1\S/C(=C\c2cc(I)c(OCc3ccc(C(=O)O)cc3)c(OC)c2)C(=O)N1CC 103846188 YQNTVAVOVIBSKC-XYFUTXSQSA-N 566.417 4.889 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C 112263761 YIESMFCNQINZNU-QFIPXVFZSA-N 542.061 4.762 30 40 KJEB CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2C=C(C(=O)c4ccccc4)C=CN2[C@H]3C(=O)c2ccc(Cl)cc2)cc1 253486993 CDSGCMRIHZXVSV-LAJGZZDBSA-N 550.998 4.921 30 40 KJEB COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3cccc(Cl)c3)o2)C1=O 408837869 PECSRONDNFBNNK-ZVHZXABRSA-N 547.995 4.682 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OCC#N)ccc4ccccc34)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1 408927062 OMHZGQAAPJRBFD-BIWBSIMWSA-N 618.509 4.625 30 40 KJEB C=CCn1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Br)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 408997883 OUTNODVKNKZDRJ-GJFKPFFXSA-N 562.489 4.702 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OCc1cccc(F)c1 409068338 ALCBASGHRZRKBP-YDZHTSKRSA-N 531.496 4.716 30 40 KJEB COC(=O)COc1c(Br)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409287963 BEZKAAUVNAMPIW-UHFFFAOYSA-N 577.347 4.914 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1O[C@H](C)C(=O)OCC 409321715 HENLKFIFKSDZPI-CQSZACIVSA-N 550.837 4.986 30 40 KJEB COC(=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 1083809832 QJCPFMJHZNBJNZ-UHFFFAOYSA-N 504.161 4.888 30 40 KJEB O=C(/N=C1/O[C@@H]2[C@H](O[C@@H](COC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)N1C(=O)c1ccccc1)c1ccccc1 5159251 SYIIGXVCTHRWNT-DSUASPSJSA-N 590.588 4.532 30 40 KJEB COc1ccc(/C=N/N=C2/S[C@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2/N=C/c2ccc(OC)cc2)cc1 97945938 NBRNCFGCHCCDSJ-MTXQXTCHSA-N 533.585 4.540 30 40 KJEB COc1ccc(-n2c(=O)/c(=C\c3cn(-c4ccccc4)nc3-c3ccc4c(c3)OCCO4)s/c2=C(/C#N)C(=O)C(C)(C)C)cc1 97981792 PIOGZQBSJZMDHZ-CGHAPJCNSA-N 618.715 4.650 30 40 KJEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)cc1OCC 101310389 CNWYVSXLKIMVDM-VMFRQMAUSA-N 526.589 4.990 30 40 KJEB COc1cc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2CCCn2ccnc2)ccc1O 102484537 SCGAYXIVCDDQSU-MIOXIQPJSA-N 553.615 4.997 30 40 KJEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)c1 102558488 RDTJQVWLJUGXQQ-AYWGPLOBSA-N 564.616 4.815 30 40 KJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1OCC 102893881 TTZZZJQFTDVFFJ-LODGOHBISA-N 545.636 4.906 30 40 KJEB C#CCOc1c(Br)cc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC 408844050 OJMTUZACGONTOK-OAQYLSRUSA-N 508.368 4.601 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OC)c1OCc1ccc(Br)cc1 408948502 KNVCDMMDILEJAX-QQSWJJLXSA-N 683.556 4.557 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)cc(OC)c1OCc1ccc(F)cc1 408949456 LOOLLNSMHIRRHT-MLRYTHHKSA-N 701.546 4.696 30 40 KJEB CCOc1cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccccc1Cl 408957146 SIWAPHMPPQCJGA-PJEGCRLUSA-N 653.132 4.838 30 40 KJEB CC1(C)CC(=O)C2=C(C1)N(CCC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCC(=O)O)c(Cl)c1 409075047 XFIJMDLKQLYEKH-UHFFFAOYSA-N 530.017 4.964 30 40 KJEB C#CCOc1c(I)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OCC 409278027 CMFZJHZGDPYRIP-UHFFFAOYSA-N 580.220 4.619 30 40 KJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Br)c(OCC(=O)N4CCOCC4)c([N+](=O)[O-])c3)cc12 409291787 YOOVLABTOJGLOH-UHFFFAOYSA-N 662.453 4.609 30 40 KJEB CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(Cl)c1OCC(N)=O 409293195 JOJRITQWUSXUFO-UHFFFAOYSA-N 546.967 4.617 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)OC)cc1Br 409327714 WPVURAKSJHQYFE-ZDUSSCGKSA-N 581.261 4.878 30 40 KJEB C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](Nc1c(Nc2nc3ccccc3[nH]2)c(=O)c1=O)c1ccnc2ccc(OC)cc12 1857775569 VVRJZXQHBPQUAV-JZWJADFXSA-N 534.620 4.509 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C2=C(N=3)c3ccccc3CC2)cc1OC 2367735 FEZHTYMMCDVGPN-JLKMOJGBSA-N 536.653 4.901 30 40 KJEB Cc1c(/C=C2\SC(=S)N(CC(C)C)C2=O)c(N2CCC(Cc3ccccc3)CC2)n(C)c(=O)c1C#N 2404764 VGLGJXLWWUHNRB-IWIPYMOSSA-N 520.724 4.882 30 40 KJEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc(Br)cc2)s1 9330020 HPCBNQSDSXBESV-WLRWDXFRSA-N 512.385 4.715 30 40 KJEB 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COc1ccc(-c2csc(N3N=C(c4ccc([N+](=O)[O-])cc4)/C(=N\Nc4ccc(C#N)cc4)C3=O)n2)cc1 100005919 VMCASHPLVKIMBY-BGABXYSRSA-N 523.534 4.818 30 40 KJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1OCC 102856406 IFJKTDQKEVPTCN-NXLSWJSLSA-N 501.023 4.901 30 40 KJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(OC)cc2)cc1 102882937 DHDCLJPNEYSYSR-MRJHHRETSA-N 522.579 4.662 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@@H]2c2cccc(Br)c2)nc1C 102926464 UQSRZVHFGMNOEK-UYTDBDHRSA-N 517.357 4.610 30 40 KJEB O=C(OCC(Cl)(Cl)Cl)N1[C@H]2C=C[C@@H](N1C(=O)OCC(Cl)(Cl)Cl)[C@]13CCCC[C@@]21O3 104222138 ISDMNNQXRJZWQM-RDBQEKCUSA-N 529.031 4.921 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cn(CC#N)c4ccccc34)c(=O)n2[C@H]1c1ccc(F)cc1 408810658 UJMYNQTUEPLNHP-JQTKYWOZSA-N 562.626 4.553 30 40 KJEB C=CCOc1c(I)cc(/C=C2\SC(=Nc3ccc(OC)cc3)NC2=O)cc1OC 408893962 HGLULVGSZIONHT-PDGQHHTCSA-N 522.364 4.765 30 40 KJEB CCOc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc(I)c1O 408926982 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COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(Br)cc1OCc1ccccc1C#N 103850012 SGKJENVQDFLPAE-KEBDBYFISA-N 550.340 4.714 30 40 KJEB C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 107589276 MCHIRJAKJARIJB-QHCPKHFHSA-N 507.660 4.947 30 40 KJEB CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(Br)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 163720937 NTFGWULHGKCUTI-JKALPCAWSA-N 656.864 4.668 30 40 KJEB CC(C)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 226452704 XGAFBAQJDBRSKW-WZMSJIQNSA-N 557.738 4.547 30 40 KJEB O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@H]3[C@@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1 229952450 BYNUOZWWDPQLIV-ZJSPYRCASA-N 571.402 4.966 30 40 KJEB N#Cc1ccccc1OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)F 408563559 NYLLLDSUDRYEHC-GOSISDBHSA-N 523.792 4.749 30 40 KJEB CCOc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)c(Br)cc1OCC(=O)O 408764338 MIPWSYADYVXJNX-GRSHGNNSSA-N 505.390 4.765 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCc3ccc(C#N)cc3)c(=O)n2[C@H]1c1ccc(C)cc1 408829917 XSSTWVRFNJMDFR-PKYOQBLNSA-N 579.678 4.566 30 40 KJEB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc1I 408872391 MLKXILVUEWMPRM-ZDLGFXPLSA-N 586.329 4.997 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)ccc1OCc1ccccc1 408953807 PBHKIGUFXOTEAF-OCXLSZSESA-N 653.530 4.549 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCc2ccc(F)cc2)c(OCC)c1 408958963 XPOXPKAERJXFSF-FNTKOXOASA-N 671.122 4.977 30 40 KJEB C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 408991056 YWMKCZUTZGLAHJ-AHQATDLNSA-N 659.558 4.727 30 40 KJEB C#CCOc1c(I)cc(Br)cc1/C=N/NC(F)(F)C(F)(F)C(F)(F)F 409042076 BGWCWBMSPYNTCY-TXNBCWFRSA-N 547.006 4.780 30 40 KJEB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cn(Cc4ccc(C#N)cc4)c4ccccc34)c2=O)=N1 409045949 QHAZCZARFWWOOM-ITNPZBTBSA-N 558.663 4.673 30 40 KJEB C=CCOc1c(I)cc(/C=C2/C(=O)N(c3ccc(CC)cc3)C(=S)N2CC(=O)OC)cc1OC 409061229 YGIGVWQMCHJAJF-MOSHPQCFSA-N 592.455 4.575 30 40 KJEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)cc1Br 409092721 WINCUAAMWFGITE-JGTYQCAFSA-N 648.373 4.897 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409283406 RBNNFBLZGBPXBA-KRWDZBQOSA-N 586.557 4.948 30 40 KJEB COC(=O)c1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3ccc(OC)c(OC)c3OC)CC(=O)O4)C2=O)cc1 1081801734 UFTWOWKOSGZOEH-PPRFWAEMSA-N 516.502 4.556 30 40 KJEB CC(C)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 101302586 XGAFBAQJDBRSKW-QKOZFXLBSA-N 557.738 4.547 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCC)cc3)[C@H]2c2ccc(C)cc2)nc1C 102488390 BPYCQVYUUVQHHO-JBCNATCCSA-N 506.580 4.962 30 40 KJEB COc1ccccc1NS(=O)(=O)c1ccc(C)c(N/N=C2\C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N=C2N)c1 102949531 LFZWGDXVZVVKSI-BRPDVVIDSA-N 581.869 4.852 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(C#N)cc4)cc3)c(=O)n2[C@H]1c1ccccc1Cl 408835559 NVHDCPSBOAFQGX-FUFNRSNVSA-N 570.070 4.902 30 40 KJEB C#CCOc1c(I)cc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)cc1OCC 408899530 UTYZSZOSGVITQW-UHFFFAOYSA-N 575.443 4.762 30 40 KJEB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3cccc(OCC#N)c3)c2=O)=N1 408924476 JBITYHYMICYBMF-CVXGXVHTSA-N 548.668 4.900 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)cc(I)c1OCc1ccc(C#N)cc1 408939703 BNGLJHJQGXGFEF-DHLXDNGTSA-N 851.436 4.867 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1c(OCc2ccc(C#N)cc2)ccc2ccccc12 408958673 WIANMDYSHFTACH-VHJDWIEHSA-N 649.704 4.811 30 40 KJEB 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(Cl)cc3[N+](=O)[O-])C(=O)[C@@H]12 409042271 XBNNHSXMZKSOMD-VFQLMIMISA-N 645.071 4.838 30 40 KJEB CCOc1cc(/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 409048425 SWYGYCHKUUKCOV-FZUXGILDSA-N 613.408 4.564 30 40 KJEB C#CCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(Cl)cc1)C(C(=O)N(CC)CC)=C(C)N=2 409104284 HFROAWXCJWQTLH-ZMIGGIFCSA-N 598.950 4.532 30 40 KJEB C=CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OCC 409274295 ORWWTBOTPGNFKF-DEDYPNTBSA-N 502.976 4.987 30 40 KJEB Cc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(OCC(=O)N2CCOCC2)cc1 409297220 SOIHQDJYTNUFPB-UHFFFAOYSA-N 606.521 4.810 30 40 KJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C(=O)OC)cc1 2074222 SEQUMHAIXIXISU-ZBLYBZFDSA-N 519.594 4.805 30 40 KJEB COc1cccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(CCc3ccc(F)cc3)C3=C2C(=O)CC(C)(C)C3)c1 2405142 FKOSXNYKXCOCAV-AREMUKBSSA-N 518.507 4.593 30 40 KJEB C#CCOc1c(Br)cc(/C=C2/S/C(=N\c3cccc(C(=O)OC(C)C)c3)NC2=O)cc1OC 8437823 RTBJKCKVGZAWCX-UDWIEESQSA-N 529.412 4.927 30 40 KJEB CCOC(=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 17206599 MOPXUJSAEGDYHW-XBJKEANPSA-N 528.646 4.734 30 40 KJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20219760 YRFISNQHCZTCMR-HHHXNRCGSA-N 522.642 4.563 30 40 KJEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1 97955224 RZVIJQUCNHZVMH-NPMXOYFQSA-N 546.601 4.909 30 40 KJEB CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N/c3ccc(OC)cc3)S2)cc1 97959654 HSVFXKYWKGIKLZ-AZTNMLBSSA-N 561.616 4.761 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1nc(-c2ccccc2)c(C)s1 100961632 ZONZGTQYYKETCE-UHFFFAOYSA-N 564.693 4.574 30 40 KJEB CCCCOc1cccc(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 101310589 YNISCSNKDQPZSB-RCXMOHGGSA-N 587.764 4.603 30 40 KJEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCN(C)C)c1 102509244 RMYCTNOUQIZNDH-HOGKFDNTSA-N 501.421 4.611 30 40 KJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(SCc4ccc(F)cc4)s3)[C@H]2c2cccnc2)o1 102557938 QUFJSXFFILVRFY-WOOAAIBNSA-N 508.556 4.892 30 40 KJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3cccc(OC)c3OC)sc2c1 102857387 VIFDUZGCBWRRRP-HOGKFDNTSA-N 502.548 4.948 30 40 KJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccc(Br)cc1 408702835 TZQCTAHBZIXOBD-FQEVSTJZSA-N 503.349 4.751 30 40 KJEB COc1ccc(/C=C2/SC(=Nc3ccccc3I)NC2=O)c(Br)c1OC 408749094 LGSMYUPBYFFRAJ-NTEUORMPSA-N 545.196 4.963 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccccc2F)c(I)c1 408959500 ZZNASMBXXFKQGU-CFXZTRMJSA-N 718.520 4.530 30 40 KJEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc([N+](=O)[O-])c2OCC(=O)N2CCOCC2)cc1C(C)C 409285896 VALYIEZOCIUHBB-UHFFFAOYSA-N 599.644 4.532 30 40 KJEB CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(I)c1OCC(N)=O 409298891 PYXCPXVMYZDRKY-UHFFFAOYSA-N 638.418 4.568 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(OCC)c1OCc1ccccc1C#N 409371136 BCNMYBLDBHTPTP-ZVHZXABRSA-N 511.534 4.519 30 40 KJEB COc1ccc2cc([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3cc(OC)c(OC)cc3OC)C5=O)c(=O)n(C)c2c1 524730759 WHAVJWOVYGZGAA-MEGLTINLSA-N 569.566 4.630 30 40 KJEB biogenic CC(=O)Oc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-] 1531111871 IOLVHZXNFFAXNW-VROXFSQNSA-N 521.755 4.826 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(=O)N2CCOCC2)c(Cl)c1 1531249415 HEORRYUMURXQLY-XODNFHPESA-N 582.282 4.538 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(O)c(OC)c1 1531268485 DXPXMRHZNZEZGQ-FOKLQQMPSA-N 556.198 4.703 30 40 KJEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1O[C@@H](C)C(=O)O 1531383538 KJASLGIKJSUEMA-SSVJFZKPSA-N 583.382 4.801 30 40 KJEB C[C@@H](CN(C)C)Oc1ccccc1NC1=C(Cl)C(=O)C(Nc2ccccc2O[C@@H](C)CN(C)C)=C(Cl)C1=O 1670301 PPHONBLULYWVTO-ROUUACIJSA-N 561.510 4.921 30 40 KJEB COc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2ccc(Br)cc2)c([N+](=O)[O-])c1 12562592 RKEJCZOKBWSADP-LPYMAVHISA-N 505.350 4.613 30 40 KJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1C 19892475 SISMTDKROVXUFI-RBTNQOKQSA-N 505.611 4.954 30 40 KJEB CCOc1ccc(NC(=O)COc2ccc(/C=C3/C(=O)N(c4ccc(C#N)cc4)N=C3C)cc2OC)cc1 36612749 DQNWXSJPJVMFOS-MFKUBSTISA-N 510.550 4.789 30 40 KJEB C[C@@H]1[C@@H](NC(=O)c2ccc(C#N)cc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N(C)Cc3ccccc3)[C@H](O)[C@@H]12 67898896 XWJOYLZCEAWGBL-TXQRODSSSA-N 501.671 4.775 30 40 KJEB biogenic,in-vitro CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(OC)c(OC)cc1OC 100575838 METZIKDRXPXCDU-WRHNGFHOSA-N 537.609 4.654 30 40 KJEB COc1ccc(NC(=O)C[C@@H]2S/C(=N/S(=O)(=O)c3ccc(Br)cc3)N(c3ccccc3)C2=O)cc1 100972948 PBCRFMKZPCWSSN-BPMVYWJCSA-N 574.478 4.680 30 40 KJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(OC)c(OC)c1 102713782 SMWBBDOHZYVGPY-UUALVTFQSA-N 517.578 4.659 30 40 KJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 102735268 CHKIOSBIAQZYPB-YFVVEFNMSA-N 512.606 4.572 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl 112265438 PRMGCTBFPPIGEH-CQSZACIVSA-N 548.452 4.779 30 40 KJEB CC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(-c2ccc(Br)cc2)o1 408728922 ATCGLKCHWRSZTG-LYRGBEMXSA-N 564.417 4.755 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc24)C(C(=O)OCC)=C(C)N=3)cc1OCC 408925414 KNAGYDNUKXXAKT-CLNXTWJPSA-N 584.694 4.924 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)n(Cc4ccccc4C#N)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409049259 YOWHXOWJAQJQHI-BDYBYDPESA-N 704.805 4.932 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(Br)c(OC)c(OCC)c2)C1=O 409054041 QKMJHUFWUWOJMS-AQTBWJFISA-N 532.412 4.718 30 40 KJEB COc1cc(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2OC(=O)c2ccc3c(c2)OCO3)cc(OC)c1OC 409125285 JQLCXTDQHHEXDN-UHFFFAOYSA-N 579.565 4.919 30 40 KJEB Cc1ccccc1NC(=O)COc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409294196 ACHNIDLXKBLNOA-UHFFFAOYSA-N 550.369 4.584 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1cc(F)ccc1C 409357272 IETJWMUEENSQED-UHFFFAOYSA-N 508.406 4.879 30 40 KJEB 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(c3ccccc3Cl)C(=O)[C@H]12 1529337914 COSALLBIPQVEBJ-ZHUGDUFWSA-N 600.074 4.930 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(O[C@@H](C)C(=O)O)c(OC)c1 1531161997 PELOTWASQVLYMA-JBBSTVMTSA-N 522.783 4.508 30 40 KJEB CC1=C(C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccc(Br)cc32)C(C(=O)OCc2ccccc2)=C(N)O1 989380 FHFAHTYQAOWTHT-NDEPHWFRSA-N 545.389 4.740 30 40 KJEB CCOC(=O)Cc1csc(N/C(=N\S(=O)(=O)c2cc(Br)ccc2OCC)c2ccccc2)n1 17576540 QQUTWQAFKZXZRJ-UHFFFAOYSA-N 552.472 4.658 30 40 KJEB COc1cc2c(cc1OC)[C@@H](c1cc(I)c(O)c(OC)c1)C1=C(CCCC1=O)N2 18196921 VRTIBQCQGKGFSN-HXUWFJFHSA-N 507.324 4.587 30 40 KJEB O=S(=O)(c1ccc2c(c1)C(=NNc1ccccc1)c1cc(S(=O)(=O)N3CCCCC3)ccc1-2)N1CCCCC1 101192781 TZJANROIFBVNEB-UHFFFAOYSA-N 564.733 4.881 30 40 KJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Br)cc2)cc1C 102491940 KORCUPYEGQORGU-ZHHPLPSFSA-N 515.448 4.920 30 40 KJEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)ccc1OCc1ccccc1 102506424 OLQXCWDRSFYSPR-MIOXIQPJSA-N 544.623 4.857 30 40 KJEB Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(O)c2)cc1 102515125 RAWDOPNKBRFZAD-DFXXOVSGSA-N 523.589 4.988 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(Cl)c3)[C@H]2c2ccccc2)nc1C 102526601 HCKIFCFIBXIAGZ-LFVOPCPISA-N 512.971 4.917 30 40 KJEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1 102890176 VVRCXHGSQRVOMC-JEFHYQBXSA-N 548.617 4.977 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1 112264694 PISMXYYFAMKWBJ-UHFFFAOYSA-N 548.452 4.608 30 40 KJEB C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 208486686 HOSUGHSTBLSNSY-YMWOEAMWSA-N 676.532 4.561 30 40 KJEB C#CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@@H](c1cccc(OC)c1)C(C(=O)Nc1ccccc1)=C(C)N=2 408775456 SWCXTJZKRFSUSR-OXWVMCNISA-N 570.070 4.548 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1 408940720 CHRZUEWUPWTOBS-DEESYGRUSA-N 701.546 4.696 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)ccc1OCc1ccc(F)cc1 408955815 QVWJAMVYFAMVIS-JEUQEEEISA-N 671.520 4.688 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc(Br)cc2)c(OC)c1 408958896 XHCCCBBPTSQVKQ-CBXWFWILSA-N 683.556 4.557 30 40 KJEB CCOc1cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)c(Br)cc1OCc1ccccc1 408959039 YBYCUYDQOJPJIJ-POTNBDKBSA-N 697.583 4.947 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)cc1OC 408980225 FDWDLZXDEKKHMV-SODCYNRPSA-N 618.715 4.690 30 40 KJEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1Br 408981241 AHLMKJPPMIDNHD-AHQATDLNSA-N 629.532 4.719 30 40 KJEB CN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC(N)=O)c(Br)c2)C2=C1CC(C)(C)CC2=O 409226672 QUPFSVYKMNDNOW-UHFFFAOYSA-N 515.448 4.629 30 40 KJEB CCOC(=O)COc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Cl 409275656 LBGYCIKMLQLEEU-UHFFFAOYSA-N 513.175 4.598 30 40 KJEB COc1cccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c1O[C@@H](C)C(=O)O 409294756 BSOBHBCDJYEGDE-INIZCTEOSA-N 513.506 4.561 30 40 KJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Br)c(OCc2ccc(Br)cc2)c([N+](=O)[O-])c1 409409467 VMDTVAJSNRGWNP-HZVDNRATSA-N 575.213 4.840 30 40 KJEB CC(=O)Nc1ccc(S(=O)(=O)Oc2cccc(/C=C3\S/C(=N/c4ccc(Cl)cc4)NC3=O)c2)cc1 8399557 ZOODMRAFZLGLTN-HMAPJEAMSA-N 528.011 4.958 30 40 KJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 8440077 QMFFYNKSAVMZPL-RUZDIDTESA-N 503.551 4.542 30 40 KJEB COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1sc(C)c(C)c1C#N 8896307 NURBUNRYRWALEG-UHFFFAOYSA-N 503.241 4.897 30 40 KJEB COC(=O)c1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1 34859610 IHNLWQHAPDVLCN-RNHFSVANSA-N 507.608 4.619 30 40 KJEB CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@H](Cc2ccccc2)C(=O)O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 70697665 JVRXIUGBWIADGU-RYCSEHIJSA-N 635.754 4.525 30 40 KJEB biogenic N#C/C(C(=O)Nc1ccccc1)=c1\s/c(=C/c2ccc(-c3ccccc3Cl)o2)c(=O)n1-c1ccccc1 101025300 YVZZGBLVSYSLHZ-NGUNKSDRSA-N 524.001 4.954 30 40 KJEB O=C(C1=C[C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 103540429 PDKSISDXLDTXHJ-FXSWLTOZSA-N 553.958 4.626 30 40 KJEB N#C/N=C(/Nc1ccccc1)S[C@@H]1CC(=O)N(c2ccc(Br)cc2Br)C1=O 113480575 QRTGZUFQVFVDTE-OAHLLOKOSA-N 508.195 4.526 30 40 KJEB N#Cc1c(N2C(=O)C[C@@H](Sc3cccc(NC(=O)/C=C/C(=O)O)c3)C2=O)sc2c1CC[C@H](c1ccccc1)C2 113560860 XGMANKCLDONPEV-MQOXSENXSA-N 557.653 4.896 30 40 KJEB CCCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1 150398175 UNUSJZCFQPZSSR-UZWMFBFFSA-N 667.745 4.811 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC 408921450 NGHAPEPHEDBMFY-LWUPDDLQSA-N 583.131 4.583 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)ccc1OCc1ccccc1F 408942052 DJEHSRSLQMVDNW-CFXZTRMJSA-N 671.520 4.688 30 40 KJEB CCOC(=O)c1c(-n2c(C)cc(/C=N/N[C@H](O)COc3ccc([C@@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)c2C)sc2c1CCCC2 408946834 IRJUSDWBVJBGOS-HILBAQQDSA-N 693.823 4.732 30 40 KJEB 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)cc1I 409029927 DDNWDPNGSMRXDB-CJIXEESDSA-N 844.462 4.523 30 40 KJEB 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)cc1OCC 409038627 PRGXGSVEQZDVSK-PRLWALMFSA-N 669.594 4.767 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC#N 409310381 UKFOIUIAQDVFNX-UHFFFAOYSA-N 504.182 4.659 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)O)c(OCC)c1 409326108 GWOXTONYRNOHRG-UHFFFAOYSA-N 536.810 4.899 30 40 KJEB CCOC(=O)[C@H](C)Oc1cccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1 1531157081 QTVXYAZIWSZWLL-OPAMSOAESA-N 500.393 4.669 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1OCC(=O)OCC 1531230369 UHVFQCDLUBSJDZ-BRJLIKDPSA-N 506.784 4.589 30 40 KJEB COC(=O)c1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 649698 DYQUGZZXRUIOJY-IDISGSTGSA-N 519.594 4.804 30 40 KJEB C=CCc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1/C=C1\C(=N)N2N=C(C(F)(F)F)SC2=NC1=O 1875178 SIMMSWNPUHHSHL-ZXDVXRBZSA-N 545.499 4.963 30 40 KJEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCOC)cc1OC 5918839 VIMZWVGSEJMSME-DWXRJYCRSA-N 509.599 4.812 30 40 KJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(CC)CC)cc1OCC 9312405 XIJXJIQBNYPZFR-YREDKMEYSA-N 536.669 4.961 30 40 KJEB C=CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C 14133883 OHCAFHGELBZCHS-HSZRJFAPSA-N 512.079 4.696 30 40 KJEB COc1ccc(-c2cc(-c3ccccc3)n([C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)c(=S)c2C#N)cc1 82191628 CTPGLRSMEZXAFK-GCIGRYLYSA-N 648.690 4.687 30 40 KJEB COc1ccc(/C=N\OCc2nc3c4c(ncn3n2)Oc2cc(O)ccc2[C@H]4c2ccc(OC)c(OC)c2)cc1 97965903 HIDOHKBDJZRSNL-NGTRALNISA-N 539.548 4.692 30 40 KJEB COc1ccc(-c2csc(N3N=C(C)/C(=N/Nc4ccc([N+](=O)[O-])cc4Br)C3=O)n2)cc1 97997802 NPZWEZOVVBGWNP-MOHJPFBDSA-N 515.349 4.680 30 40 KJEB O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1 101064576 AVPVIRDEOZPSQD-KEVKATSASA-N 553.412 4.827 30 40 KJEB CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(C)C)cc1OCC 102878062 PANRTMOTATWIRB-YREDKMEYSA-N 536.669 4.961 30 40 KJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1OC 102892386 FLYIJXKNQSLWDY-CJJGVWJISA-N 502.567 4.898 30 40 KJEB CC[C@]1(C)C[C@@H](OC(=O)COS(=O)(=O)c2ccc(C)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O 103598164 LLYWPLUTWPBBOB-SKJCYMNFSA-N 534.715 4.831 30 40 KJEB in-vitro C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(Cl)cc1)C(C(=O)OCC)=C(C(F)(F)F)N=2 163593379 KZXUQGGZFUUXRD-CNSVBDKNSA-N 625.850 4.769 30 40 KJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1 214687329 FEKBKBDJJFQGDV-LFVJCYFKSA-N 557.068 4.941 30 40 KJEB C=CCN1c2ccc(Cl)cc2C(c2ccccc2)=C(C(=O)NCCOc2ccccc2OC)S1(=O)=O 224578525 VREMGNBYDMWYMT-UHFFFAOYSA-N 525.026 4.639 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccc4ccccc4c3)c(OC)c2)C(=O)NC1=S 408903287 QIDUWNNYJMSRJU-UDWIEESQSA-N 584.435 4.845 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1c(OCc2ccccc2)ccc2ccccc12 408951238 MXIWXHICUZUTML-ZAUYFLTESA-N 624.694 4.939 30 40 KJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OCC)c3)C2=O)cc1OC 409168984 OKILSSMZXDQZTN-CIAFOILYSA-N 530.986 4.765 30 40 KJEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OCC 409173741 RCGKCNDPJLDLIS-UDWIEESQSA-N 544.370 4.810 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1Oc1ccc([N+](=O)[O-])cn1 409278323 CXXHCQCPLKDMKL-UHFFFAOYSA-N 524.331 4.708 30 40 KJEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OCC(=O)O)c([N+](=O)[O-])c2)cc1C(C)C 409290513 UDRKSXQGYNUSGN-UHFFFAOYSA-N 530.537 4.758 30 40 KJEB COC(=O)COc1c(OC)cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc1OC 409301648 BNRWQDSBIZMMRH-UHFFFAOYSA-N 559.619 4.955 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)N2CCOCC2)c(Br)c1Br 409325144 XDGXASXGDUYOHK-UHFFFAOYSA-N 701.210 4.765 30 40 KJEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)OC(C)C 409402684 IUGLTEMETJMJNM-UHFFFAOYSA-N 505.958 4.938 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC)c(I)c1 1531270011 SUNPEYVSXPLIGG-SSDVNMTOSA-N 526.172 4.607 30 40 KJEB CCOC(=O)[C@@H](C)Oc1ccc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531303295 LDDSUIBXBMYDHQ-RAJWWHQXSA-N 545.390 4.793 30 40 KJEB C=CCn1c(C)cc(C(=O)COC(=O)c2ccc(N3CC(=O)C(c4nc5ccccc5s4)=C3N)cc2)c1C 3302282 WDOKQDKEDSYPSR-UHFFFAOYSA-N 526.618 4.657 30 40 KJEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Br)c2)cc1F 9330048 SSCUMPOQHGLDDQ-QFIPXVFZSA-N 519.411 4.905 30 40 KJEB Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCCCN4)c3)cc12 12561212 VHAYVTIKRQWCIW-UHFFFAOYSA-N 507.641 4.899 30 40 KJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Br)cc2)c(C)c1 16733324 UUCCKZBSMRCMQM-QFIPXVFZSA-N 501.421 4.686 30 40 KJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(F)c2)[C@@H]1c1cc(OC)ccc1OC 20308674 OPCXPANRSBREJL-SANMLTNESA-N 528.621 4.940 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@H]3c3ccc(OC)c(OC)c3)c2c1 35164320 UIIJGMFAMSZPJQ-GDLZYMKVSA-N 526.589 4.944 30 40 KJEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 59091295 SMOUKUIHJZEQDU-AREMUKBSSA-N 528.536 4.923 30 40 KJEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)OC)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 85902397 HVAIVUWZBFGAEB-ADFGBMJVSA-N 532.681 4.717 30 40 KJEB CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OCc1ccccc1 97969347 WZJYXBDMGMHXEH-JGCGQSQUSA-N 614.695 4.736 30 40 KJEB COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OC(=O)c1ccccc1 98047116 YRWNQPNMTYCQQS-LJAQVGFWSA-N 570.642 4.523 30 40 KJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc([N+](=O)[O-])cc1 102521316 GFTZOLSMSKPKOZ-CJJGVWJISA-N 516.550 4.940 30 40 KJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@H]2c2cccc(Br)c2)nc1C 102521980 CMWCBPNORLXNOD-LFVOPCPISA-N 557.422 4.944 30 40 KJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 102876566 SHPUCVHFAYVULG-MOBKVPTQSA-N 510.388 4.556 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)cc1OCC 103789055 MNBOLGXABQMVKN-FQWPPLDYSA-N 593.023 4.958 30 40 KJEB Cc1ccccc1/N=C1/NC(=O)/C(=C/c2cc(I)cc(I)c2O)S1 105562833 FJLPDAAEDGEKHO-AUWJEWJLSA-N 562.170 4.801 30 40 KJEB COc1ccc(NS(=O)(=O)c2ccc(/C(C)=N/Nc3ccc(S(=O)(=O)Nc4ccccc4C(=O)O)cc3[N+](=O)[O-])cc2)cc1 150458006 IBOFELSGXBIDJV-RDRPBHBLSA-N 639.668 4.739 30 40 KJEB O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3[C@@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1 253487923 UAWCVSWZTNHWJU-RSYZFUPGSA-N 571.402 4.966 30 40 KJEB CN1C[C@H](c2cc(Cl)c(OCc3ccccc3C#N)c(Cl)c2)[C@@H]([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 408563523 ATJATVFZWQEBSR-UFKXBGGNSA-N 523.376 4.966 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)ccc1OCc1ccccc1 408953809 PBHKIGUFXOTEAF-QPFMNXPFSA-N 653.530 4.549 30 40 KJEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(OCC(=O)OC)c(Br)c2)C1=O 409000687 ZNOOWXCOPIUMQF-PDGQHHTCSA-N 518.385 4.545 30 40 KJEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc(I)cc(I)c2O)C1=O 409173726 QSMZWPBDLZRCKN-GIDUJCDVSA-N 588.164 4.710 30 40 KJEB COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(Br)cc1O 409289781 OYVYDYQBHRVGHI-UHFFFAOYSA-N 509.198 4.815 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(OCC)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409299085 YKWWARLSYHRHLN-OAHLLOKOSA-N 589.443 4.976 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCc1ccccc1C#N 409304012 IVWBEACTLXENBF-UHFFFAOYSA-N 516.399 4.866 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@@H](C)C(=O)OCC)c(OC)c1 409308992 ZWWQVDKSPBAQTJ-AWEZNQCLSA-N 550.837 4.986 30 40 KJEB CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(=O)N1CCOCC1 409325822 BMVKGLUXMUZXKZ-QGZVFWFLSA-N 697.368 4.796 30 40 KJEB O=C(O)COc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 409406192 WMOSJGZOFKVULI-UHFFFAOYSA-N 512.747 4.825 30 40 KJEB CCOC(=O)COc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OCC 409406670 YDVPZPMVEVROQD-UHFFFAOYSA-N 505.958 4.940 30 40 KJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)c(OCc2cccc([N+](=O)[O-])c2)c(Br)c1 409407393 TYXZZWZNRCUGJP-HZVDNRATSA-N 530.762 4.731 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OCC)c(O)cc1Br 1531270019 UDIFZEOUZWPWFD-FOKLQQMPSA-N 509.198 4.861 30 40 KJEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)c1O[C@@H](C)C(=O)O 1531382800 MQWILIUVYBQQNY-SSVJFZKPSA-N 536.382 4.959 30 40 KJEB COc1ccc(Cc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@H]4c2ccc(OC)c(OC)c2)cc1 2434838 QGZAIBQGMZAPPV-RUZDIDTESA-N 526.593 4.908 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC 97955810 WBDPAFJNIWJBSJ-NGOKVRLYSA-N 543.620 4.839 30 40 KJEB COc1cccc(NC(=O)C[C@H]2S/C(=N\S(=O)(=O)c3ccc(Cl)s3)N(c3ccccc3)C2=O)c1 97964261 WNFDAAZHHXFRNR-JUZPYSENSA-N 536.056 4.632 30 40 KJEB COCc1cc(C)nc(N/N=C\c2ccc(OCc3ccc(C(=O)O)cc3)c(I)c2)c1C#N 100306980 HZFSQTPCAJFHPE-PPDIBHTLSA-N 556.360 4.736 30 40 KJEB 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)c(C)c1 101319402 ALXRYZSTWVMTRR-OSZNOQESSA-N 600.807 4.579 30 40 KJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1cccc(Br)c1 102732067 OVSKMWDZMWLNEC-MOBKVPTQSA-N 502.405 4.860 30 40 KJEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1OC 408597148 XMCBJILHUVKBNG-UHFFFAOYSA-N 505.556 4.844 30 40 KJEB Cc1cccc(N=C2NC(=O)/C(=C/c3cc(I)c(OCC(=O)O)c(I)c3)S2)c1C 408772789 HXMORNHGFUTUCW-PXNMLYILSA-N 634.233 4.868 30 40 KJEB C=CCOc1c(I)cc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(F)cc1)C(C(=O)OCC)=C(C)N=2 408801655 VCUZXKHKIZFFGG-ZRELAVNMSA-N 683.337 4.869 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cn(CC(=O)Nc5ccccc5)c5ccccc45)c(=O)n32)cc1 408845991 OIGOURIFOMOXBP-JOHYPREOSA-N 632.742 4.957 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)C(=O)NC1=S 408902238 GHFPEQBIVQTIPO-VGOFMYFVSA-N 603.265 4.998 30 40 KJEB COC(=O)COc1ccc(/C=C2\S/C(=N\c3ccc(OC)cc3)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1 408931578 NKYOVDOWOBTBEK-DRFYBTJMSA-N 532.574 4.749 30 40 KJEB C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1I 408933156 HYIZFMTZPFEYTG-WQRHYEAKSA-N 538.338 4.670 30 40 KJEB CCOc1cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccc(Br)cc1 408946278 IMEZCQKAUYOGQX-POTNBDKBSA-N 697.583 4.947 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(I)cc(OC)c4OCc4ccccc4C#N)c(=O)n32)cc1OCC 408946715 PMSHXDAAFMRXIQ-VMRSUCRISA-N 751.599 4.879 30 40 KJEB CCOc1cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)c(Br)cc1OCc1ccccc1 408959038 YBYCUYDQOJPJIJ-PJEGCRLUSA-N 697.583 4.947 30 40 KJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O)c([N+](=O)[O-])c1 409284361 UHFKTYVSLWJFQN-UHFFFAOYSA-N 524.169 4.715 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCC(=O)OC 409316641 ZDSSNHCTZKPRTD-UHFFFAOYSA-N 536.810 4.598 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccc(F)cc1 8416157 ZYIQKZAITPLPQI-ZPZUNKDASA-N 507.558 4.548 30 40 KJEB O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccc(Br)cc1)c1ccc2c(c1)OCCO2 9464663 PELQIGWSKBQWFD-HSZRJFAPSA-N 506.352 4.999 30 40 KJEB C[C@@H](O[C@@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 14768568 ATALOFNDEOCMKK-BYYRLHKVSA-N 534.432 4.952 30 40 KJEB world COc1cc([C@@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 19901250 XWDJBESBZVNGAR-MUUNZHRXSA-N 516.638 4.737 30 40 KJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2O)[C@H]1c1ccc(F)cc1 20309254 NXBRZXNMJNABLX-OAQYLSRUSA-N 505.384 4.604 30 40 KJEB COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)ccc1OCCC(C)C 97970641 KPNOPXQFZUUSJP-NDEPHWFRSA-N 561.635 4.756 30 40 KJEB O=P(O)(O)CC[C@H](CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)P(=O)(O)O 100534566 AOWCCTUCSLSAJQ-SCSAIBSYSA-N 586.121 4.865 30 40 KJEB CCOC(=O)c1ccc(N2C(=O)[C@@H](c3ccccc3)S/C2=N/S(=O)(=O)c2ccc(OCC)cc2)cc1 100975259 RRDFZHTUKCPBJR-YGKZTHBJSA-N 524.620 4.828 30 40 KJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1 101204754 QRBJSCWEDLTVTB-MRDQGFSESA-N 602.478 4.732 30 40 KJEB O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(Cl)cc2Cl)/C1=C(\O)c1ccc(Cl)cc1 102526953 SVTURORWDXSSSB-JBCNATCCSA-N 509.817 4.791 30 40 KJEB CCOc1cc(/C=C2/SC(=Nc3ccc(I)cc3)NC2=O)cc(I)c1OCC(=O)O 408748599 FVGJPPBKLAFVHB-CXUHLZMHSA-N 650.232 4.650 30 40 KJEB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(I)c(OCC#N)c(I)c3)S2)cc1 408769167 PJOJGYLRVOZDPJ-OWMRDYPQSA-N 617.250 4.960 30 40 KJEB CN1C(=O)/C(=C/c2cc(I)c(O)c(I)c2)S/C1=N/c1ccc(C(=O)O)cc1 408787463 AKOSYYCVHBQWCU-NRNLIPJVSA-N 606.179 4.533 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(C)n(-c5ccc(F)cc5)c4C)c(=O)n32)cc1 408858347 RVWJKIHKFKBREC-LAUBZIAYSA-N 571.674 4.910 30 40 KJEB CCOC(=O)C1=C(Nc2ccc(OCC)cc2)S/C(=C\c2cn(CC(=O)NC[C@@H]3CCCO3)c3ccccc23)C1=O 409147042 MFDHJNDGDJIYIZ-DGMIEQENSA-N 575.687 4.879 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCC#N 409281080 LTLDQYZTDTYRRB-UHFFFAOYSA-N 524.600 4.922 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OC)c(OC)c1 409283896 QOSMUFGZQKDXNV-UHFFFAOYSA-N 556.198 4.616 30 40 KJEB CCOc1c(Br)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409285350 WKGHBBHQXLYMMQ-UHFFFAOYSA-N 524.169 4.673 30 40 KJEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Br)c1OCC(=O)Nc1ccc(F)cc1 409354975 AZCODASKEBEXMM-UHFFFAOYSA-N 620.229 4.675 30 40 KJEB CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 409358930 LQNKZIOBEHWTQN-LJQANCHMSA-N 580.780 4.980 30 40 KJEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Br)c1OCC(=O)Nc1ccccc1C 409410156 ZQZVQLFDZJJFQA-LATRNWQMSA-N 617.294 4.687 30 40 KJEB CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1=[N+]=Nc1ccc(C2=CC(=S(=O)(O)O)C(=NNc3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)C=C2)cc1 409415833 HXVMYSQLSPLWNW-UHFFFAOYSA-O 789.850 4.989 30 40 KJEB COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CC[C@@H](C)S)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)C=CC=C(C)C2 725391540 LJFFDOBFKICLHN-OVFVYJIFSA-N 766.354 4.613 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc(OC)c1OCC(=O)O 1531226855 KSFRCQTZXYRSJI-LUKCILAXSA-N 567.234 4.789 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(OCC(=O)O)c(OC)c1 1531227125 SEFAEPKPJFHFQG-LPUHGPTISA-N 614.234 4.631 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(Br)c1OCC(=O)N1CCOCC1 1531256672 RLIRQTPEBPRGEM-XODNFHPESA-N 626.733 4.647 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(OCC(=O)N2CCOCC2)ccc2ccccc12 1531297010 BNVONJUQBHBVMH-HMNPYCRMSA-N 577.479 4.946 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)N[C@H](CO)Cc2ccccc2)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C 1615248565 PZIFKQXGQRBJBK-VDRNECNYSA-N 664.107 4.715 30 40 KJEB biogenic COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc(OC)c1OC 9403469 HVUBAYKKFYWEFV-WGDIFIGCSA-N 515.562 4.814 30 40 KJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 59091395 NEBGDAIOONAOFD-AREMUKBSSA-N 527.533 4.914 30 40 KJEB CCO[P@]1(=O)N/C(=N/C2=NC(C(F)(F)F)(C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)O2)N(C)C1(C)C 73311282 UUGZYRFHUQTTQS-DHUJRADRSA-N 562.248 4.888 30 40 KJEB C#CCOc1ccc2ccccc2c1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1OC(C)C)C(C(=O)OCC)=C(C)N=2 100250827 WFEQSKBOOGQJJB-DDBFQISPSA-N 566.679 4.751 30 40 KJEB Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)Cc2ccccc2Cl)S[C@H]2CS(=O)(=O)C[C@@H]21 101313175 FHLZJJGFGODERT-JLELSEFFSA-N 527.893 4.563 30 40 KJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@@H]3c3ccc(O)cc3)cc2)c1 102735625 SJVXCKAEXNMCBE-UUALVTFQSA-N 500.595 4.653 30 40 KJEB COc1cc(/C=C/C(=O)c2ccc(N3C(=O)C[C@@H](Sc4nc(N)c(C#N)c(C5CC5)c4C#N)C3=O)cc2)cc(OC)c1OC 113559990 GCXSKTGGXNRKQT-YGYWSTGPSA-N 609.664 4.631 30 40 KJEB O=C(Nc1ccccc1)C(CCS(=O)(=O)OCC(F)(F)C(F)F)(CCS(=O)(=O)OCC(F)(F)C(F)F)C(=O)c1ccccc1 157172212 RBLDUUIQVQQZQD-UHFFFAOYSA-N 683.592 4.768 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCC)c(I)c1 408844557 UIADEKJZJMGSED-FQEVSTJZSA-N 515.347 4.821 30 40 KJEB C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 408987507 QINVAVBQDLMQPH-FWESEHMYSA-N 736.584 4.578 30 40 KJEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc(I)c1OCc1ccc(Br)cc1 409053310 BVKLAMCDPXRJOP-JHDIPIASSA-N 607.242 4.782 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OCC)c1OCc1cccc(F)c1 409067707 QWDGRJUQSXQGPK-PCLIKHOPSA-N 558.562 4.985 30 40 KJEB COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(I)c1OS(=O)(=O)c1ccc(C)cc1 409082989 UKNDREVXPMUEIS-UNOMPAQXSA-N 575.380 4.720 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)Nc2ccc(F)cc2)c([N+](=O)[O-])c1 409295766 PCJNTEAPSALONE-UHFFFAOYSA-N 568.359 4.668 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)C(=O)O)c(Br)c1 1531230484 VXSWHQYSCROTQL-XIXVAHAYSA-N 551.235 4.998 30 40 KJEB C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)NCC5CCC(C(=O)O)CC5)CC[C@@]43C)[C@@H]1CC[C@H]2O 12872923 NQULEZXQTWSSRY-OWWBLTMNSA-N 500.680 4.690 30 40 KJEB CCOC(=O)Cn1c(C)c(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c2ccccc21 14408268 BFTPIRZQKIJBOM-MVHVYSHRSA-N 517.585 4.739 30 40 KJEB C[n+]1c(-c2ccc(/C=N\n3c(N/N=C/c4ccc(-c5cn6ccccc6[n+]5C)cc4)n[nH]c3=S)cc2)cn2ccccc21 18127332 MYXAMECHSLWVMV-BEVQKJOZSA-O 584.713 4.757 30 40 KJEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)cc1OCC 101310380 IWBAWVDTNGVDFC-LOOKCOSASA-N 526.589 4.990 30 40 KJEB CCCC[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 118934107 QUDYJUDXMKCRBJ-UNZPWPINSA-N 571.759 4.791 30 40 KJEB O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 253487674 NXADPDOIJIXCOX-ZJSPYRCASA-N 508.961 4.718 30 40 KJEB CCOC(=O)c1ccc(Cn2c(C)c(/C=N\N[C@H](O)COc3ccc([C@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)c3ccccc32)cc1 408937992 AHBZFGYELBLTHM-IAKKDRQZSA-N 683.762 4.695 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cn(Cc5ccc(C#N)cc5)c5ccccc45)c(=O)n32)cc1OCC 408946053 ORXSWSZRKGPZTO-YXHKLRKPSA-N 618.715 4.690 30 40 KJEB COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccc(C#N)cc3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC 408951826 VAMOQONOPZLKRM-YRSDHNRQSA-N 586.069 4.521 30 40 KJEB C=CCn1c(C)c(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)c2ccccc21 409094594 FHIAKUMHJCJTRM-XGLKJEJJSA-N 584.742 4.570 30 40 KJEB C=CCOc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)cc1[N+](=O)[O-] 409290459 TUPRSZPISYMZNN-UHFFFAOYSA-N 522.153 4.585 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409357970 SIRZRYVLSSDHIY-LJQANCHMSA-N 521.643 4.560 30 40 KJEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCc1ccccc1F 409362948 HMLMBIKRDCSJHM-UHFFFAOYSA-N 512.335 4.864 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(O[C@@H](C)C(=O)O)c([N+](=O)[O-])c1 1531303370 GLFACFZSYZNWBP-ASDXFMOLSA-N 551.781 4.968 30 40 KJEB COc1cc([C@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)cc(OC)c1OC 8827606 SKVJZTAPGHUJNZ-DEOSSOPVSA-N 500.507 4.945 30 40 KJEB CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1OCC 97967411 DLIFSNOZLJAPIW-MUUNZHRXSA-N 552.668 4.956 30 40 KJEB CCOC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1cccnc1 100160703 WIVHDWYIXSYMES-WDDWZANVSA-N 585.632 4.757 30 40 KJEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(OCc3ccccc3)cc2)s1 102593715 FEINZSOGBWXJLB-IUKMQXEJSA-N 541.585 4.823 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(Br)c3OCC#N)c(=O)n2[C@@H]1c1ccc(C)cc1 408828765 MEOKPLBDDMURTE-ZRELAVNMSA-N 631.346 4.534 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(C)cc3)c(OCC)c2)C(=O)NC1=S 408901876 IFNILIWOSKTSER-WOJGMQOQSA-N 515.429 4.548 30 40 KJEB CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409277768 BYYXYKBNEYZFSZ-CQSZACIVSA-N 545.390 4.577 30 40 KJEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c(OCC(N)=O)c([N+](=O)[O-])c2)cc1C(C)C 409289728 HVPNHTUCIHMKFE-UHFFFAOYSA-N 573.606 4.557 30 40 KJEB CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(=O)N1CCOCC1 409308294 WVAHRVZXEIICRI-UHFFFAOYSA-N 650.368 4.738 30 40 KJEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(I)cc1C 409354272 BGLIXECNIVZBFW-UHFFFAOYSA-N 550.422 4.696 30 40 KJEB CCOC(=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 8405347 MOPXUJSAEGDYHW-NSAINTIESA-N 528.646 4.734 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)nc1C 8433352 RWDOEDUFXZXPRR-QFIPXVFZSA-N 582.631 4.754 30 40 KJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc(Br)c1 20188968 OPGQYXIUWNHNDC-JOCHJYFZSA-N 501.421 4.768 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1OCC 20395365 QUOXISUNUMBXHQ-XHCCPWGMSA-N 520.626 4.504 30 40 KJEB O=C(C[C@H]1S/C(=N\c2ccc(F)cc2)N(CCCN2CCOCC2)C1=O)Nc1cccc2ccccc12 102961816 NZKOQLKGZNFLOC-DXWCKFLSSA-N 520.630 4.662 30 40 KJEB C#CCOc1c(I)cc(/C=C2\C(=O)N(c3ccccc3)N=C2C(F)(F)F)cc1OC 408971906 LSIIZFBYCHGSEY-GDNBJRDFSA-N 526.252 4.660 30 40 KJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)ccc1OCc1ccccc1F 409146509 TUOPWLFKDXYNLN-FQEVSTJZSA-N 502.336 4.631 30 40 KJEB COC(=O)COc1ccc(Br)cc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409289887 POUNCDVYKRXOBX-UHFFFAOYSA-N 551.235 4.653 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O[C@H](C)C(=O)OC)c(OC)c1 409299221 ZEIJIIZXPIPLAW-CYBMUJFWSA-N 581.261 4.705 30 40 KJEB C=CCc1cc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(=O)O 409310060 PRAWLPQAPCXNBU-UHFFFAOYSA-N 542.430 4.974 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409362087 RVRONWKGKOWZSD-QFIPXVFZSA-N 508.604 4.539 30 40 KJEB COc1cccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1OCC(=O)OC(C)C 1531114869 ZAXXDKXSLOPRRK-WKIKZPBSSA-N 530.419 4.678 30 40 KJEB CCOC(=O)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1/C=N/n1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O 1531268855 JFXPAYFFVZQMJU-RAJWWHQXSA-N 545.390 4.793 30 40 KJEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(O)c(OC)c1 650553 DDRJFFOQRIDGIN-JOCHJYFZSA-N 513.388 4.779 30 40 KJEB COc1ccc(/C=C2/CCC/C(=C\c3ccc(OC)c(CN4CCOCC4)c3)C2=O)cc1CN1CCOCC1 27546617 PULULASTYKLYOY-SZNZDIFOSA-N 532.681 4.588 30 40 KJEB O=C(/N=C(/N=C(\O)OCc1ccccc1)NCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)O)OCc1ccccc1 71788232 HZQIQHGUQPYWSW-RUZDIDTESA-N 576.606 4.559 30 40 KJEB COc1ccc(-c2cc(-c3ccccc3)n([C@@H]3O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)c(=S)c2C#N)cc1 82191638 CTPGLRSMEZXAFK-AXJWHHPRSA-N 648.690 4.687 30 40 KJEB CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccc(OC(F)F)cc2OC(F)F)c([N+](=O)[O-])c1 102983385 BRHJQBJLWBMCMW-BRJLIKDPSA-N 522.477 4.664 30 40 KJEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1OCC 103518446 HUFPYTXLTSLDTA-RYOBIWAXSA-N 562.688 4.549 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC 408924884 RQDYNIAUXGAJTF-OXWVMCNISA-N 546.689 4.885 30 40 KJEB O=[N+]([O-])c1ccc(OCCOc2ccc(Br)cc2)c(/C=N/NC(=S)NCc2ccccc2)c1 408970886 ACJDXNQDKVWYGT-WGOQTCKBSA-N 529.416 4.813 30 40 KJEB CCOC(=O)COc1c(Br)cc(Cl)cc1C=Nn1c(CC)nc2ccc(Br)cc2c1=O 409284603 VBFDTNYIMKXRDL-UHFFFAOYSA-N 571.653 4.961 30 40 KJEB CC(C)OC(=O)COc1cccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1 409288180 DODGVONHRAVOJF-UHFFFAOYSA-N 500.393 4.669 30 40 KJEB COc1ccc(C(=O)NC2=C(C(=O)c3ccccc3)N(Cc3ccccc3)S(=O)(=O)c3ccccc32)cc1OC 1274427 GCHQKCDBYFVGAR-UHFFFAOYSA-N 554.624 4.890 30 40 KJEB CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccc(Cl)cc2)N2C=CC(C(=O)c4ccccc4)=C[C@H]32)cc1 1275301 CDSGCMRIHZXVSV-HPQIJTKRSA-N 550.998 4.921 30 40 KJEB N#C[C@H](C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1 2261463 XNQMCEWJKBWMTK-DEOSSOPVSA-N 511.029 4.576 30 40 KJEB COc1ccc(/C=N/OCc2nc3c4c(ncn3n2)Oc2cc(O)ccc2[C@H]4c2ccc(OC)cc2)cc1 9303441 WZAUQAVYOJPYFF-OTGRTMQESA-N 509.522 4.684 30 40 KJEB COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3cccc(OC)c3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 13879995 CQIPYPJRZQVDST-HZVWYJMBSA-N 519.579 4.593 30 40 KJEB CCN(CC)C(=O)[C@@H]1CCCN(c2ccccc2/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCCCC2)C1 29501104 WNYYEFXISDFKIG-UCTFJTRWSA-N 584.743 4.690 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C 35362063 JVILWLCBMWENEF-JOCHJYFZSA-N 514.051 4.984 30 40 KJEB COc1ccc(OC)c([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)c1 59091372 UZEKYZFFNSHQFA-HHHXNRCGSA-N 557.559 4.923 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@@H]2c2ccc(OC)cc2OC)nc1C 97956874 XNYXFPVIAFZWRZ-QHCPKHFHSA-N 564.616 4.911 30 40 KJEB COc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N/Nc4ccc(OC)cc4[N+](=O)[O-])C3=O)n2)cc1 101404632 SIFXTODWBWISEW-OLFWJLLRSA-N 528.550 4.955 30 40 KJEB CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(CC)CC)c1 102896847 BDVYHTWTEVQEAK-ONQGDUAMSA-N 522.642 4.790 30 40 KJEB CCC[C@H](C)N1C(=O)[C@@H](CC(=O)Nc2ccc(C(C)=O)cc2)S/C1=N\c1c(C)n(C)n(-c2ccccc2)c1=O 137264718 KFIMAISRYKOVEV-BGAGUYJMSA-N 547.681 4.836 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1 163590907 VTMDONQWMYFBPB-XDYZZPCYSA-N 639.730 4.665 30 40 KJEB C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(OC)c(OC)c1 223104691 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CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)OC 409277545 BAAJNXRHPDJVMG-KRWDZBQOSA-N 586.557 4.948 30 40 KJEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc([N+](=O)[O-])ccc2OCC(N)=O)cc1C(C)C 409281624 NDCGUZXJCGNPLK-UHFFFAOYSA-N 543.580 4.549 30 40 KJEB COC(=O)[C@@H](C)Oc1c(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409405886 PGGYLCZPVWHGTI-OAHLLOKOSA-N 551.353 4.557 30 40 KJEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccc(Br)cc1Br 409407057 SHKFLWDJLILSPO-YKTUVVHCSA-N 560.242 4.940 30 40 KJEB CCOc1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)OC 1531256737 ZDRUHSVCFCMJSZ-FBFVKKPCSA-N 575.416 4.802 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O 1531264839 KBSZAFCAQHMKSI-LSHDLFTRSA-N 524.169 4.760 30 40 KJEB C=CCc1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)OC 1531326134 AFBFMFQNJSEISJ-WBBAFLOHSA-N 542.430 4.844 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 1531383147 YKPTZEYXLDZWCE-OEZLLYBRSA-N 505.958 4.938 30 40 KJEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCOC)cc1OC 5918774 VIMZWVGSEJMSME-HFJWLAOPSA-N 509.599 4.812 30 40 KJEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@@H]3c3cccc(Br)c3)oc12 9070729 IKFFWWXKTRYUMG-JBCNATCCSA-N 513.388 4.577 30 40 KJEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(CC)CC)cc1 20290657 LBASVZXUCSYJTC-HHHXNRCGSA-N 522.642 4.947 30 40 KJEB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1 59836837 BETWAWZYYVDLBW-GFCCVEGCSA-N 528.446 4.911 30 40 KJEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)ccc1OCC(C)C 102175469 ZJMBIZQUEFXRFZ-IUKMQXEJSA-N 501.539 4.955 30 40 KJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1cc(OC)c(OC)c(OC)c1 102880875 ADHKSYDFSXFELX-UUALVTFQSA-N 547.604 4.668 30 40 KJEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(I)c1OCC(=O)Nc1ccc(F)cc1 408910418 KESMHXXUBPOEPN-RAWMCFOBSA-N 579.326 4.596 30 40 KJEB COCCN1C(=O)/C(=C/c2ccccc2OCC(=O)Nc2ccccc2)S/C1=N\c1ccc(OC)cc1 408931354 KLZYODREUAOYQS-HVDWSURWSA-N 517.607 4.963 30 40 KJEB CCCOc1ccc(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 409047412 MNBOLELUTBTNED-ZITUJXPPSA-N 597.671 4.819 30 40 KJEB C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc1OC 409072496 VQRQTEHBXMALDY-NLRVBDNBSA-N 522.557 4.681 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409082762 RDERJQXZLQGHJR-UDWIEESQSA-N 589.473 4.607 30 40 KJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc(Br)cc2)c(OC)c1 409132963 PQVKPSFMUTXJCS-NRFANRHFSA-N 514.372 4.501 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC#N)c(Br)c1 409285422 NQBSFWXTUKFJCX-UHFFFAOYSA-N 555.024 4.777 30 40 KJEB COC(=O)COc1cc(Br)c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OC 409285436 WTNJTYTUQDOIAM-UHFFFAOYSA-N 528.403 4.649 30 40 KJEB CC(C)OC(=O)COc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531203740 MVQDMXWAKBGEBE-ZRGSRPPYSA-N 545.390 4.577 30 40 KJEB CCOC(=O)[C@@H](C)Oc1ccc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 1531230355 UGPFCVDVZVPABX-QYYVIKQZSA-N 530.419 4.894 30 40 KJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1 95201975 UCGZHKTWCRHHOS-IVCQMTBJSA-N 522.554 4.632 30 40 KJEB CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC)[C@H]3c2coc3ccccc3c2=O)cc1OC 97939734 VSEWNYGKPUCWCP-AFJIDDCJSA-N 559.615 4.752 30 40 KJEB COc1cc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nnc(C)s2)cc(Br)c1O 98046547 OSNAYSHYXXHYLI-GOSISDBHSA-N 542.367 4.852 30 40 KJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2cccs2)cc1 101288366 GJMJPAAZSVXJDW-LFVOPCPISA-N 510.593 4.881 30 40 KJEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)cc1OCC 101310386 CNWYVSXLKIMVDM-DZTJFIFISA-N 526.589 4.990 30 40 KJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)c(C)c1 102928338 LNZCJTBOHCXMQQ-ONQGDUAMSA-N 506.643 4.626 30 40 KJEB CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(I)c1OCc1ccccc1 408897410 RZSSMZFNEZDGGK-BUVRLJJBSA-N 536.391 4.581 30 40 KJEB C#CCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@H](c1cccc3ccccc13)C(C(=O)OCC)=C(C)N=2 409162074 REQLDMHSEPRGBE-ABBNRAPFSA-N 587.495 4.726 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(CC)cc3)C2=O)cc1OC 409177000 AFVCILXNWDUTGC-MOSHPQCFSA-N 529.412 4.707 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O[C@@H](C)C(=O)O)c(OC)c1 409291307 ASNFQLGDCBOQPJ-LBPRGKRZSA-N 567.234 4.617 30 40 KJEB Cc1ccccc1NC(=O)COc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1 409292656 HVHZZYROMVKYBB-UHFFFAOYSA-N 505.372 4.676 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1ccc(C(=O)O)cc1 409298797 PHFYPMOGESSBON-UHFFFAOYSA-N 551.353 4.789 30 40 KJEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)OC(C)C 409408294 XKPHJFMTUOIYLH-UHFFFAOYSA-N 530.537 4.583 30 40 KJEB COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(Br)cc1O[C@H](C)C(=O)O 1531131608 XIQVHPYLYLYABB-KKVYMNCZSA-N 581.261 4.962 30 40 KJEB C=CCc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(=O)O 1531136148 VLEPXEAKBZQERX-MUXKCCDJSA-N 542.430 4.929 30 40 KJEB COc1cc2c(cc1[C@H]1C3=C(CC(C)(C)CC3=O)N=C3N=C(SC)NN31)[C@H](C)CC(C)(C)N2C(C)=O 1740816566 MZURXMLXABBANA-FATZIPQQSA-N 509.676 4.927 30 40 KJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cc(OC)ccc2OC)cc1Cl 85945219 CPCBDBLEPFTRFG-XMMPIXPASA-N 525.989 4.621 30 40 KJEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1 97954585 YJINIVHWFNYPQY-DMZKTXOQSA-N 532.574 4.547 30 40 KJEB NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1c1ccc(S(=O)(=O)Nc2nccs2)cc1 97982663 YXKOTXWFBXADQH-UHFFFAOYSA-N 574.507 4.547 30 40 KJEB C=CCOc1c(I)cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OC 100939836 SYPJMMDMJOWVJM-FRYIGISESA-N 550.374 4.797 30 40 KJEB O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 101311802 RXNUSZKHJWVMDV-ZRXPZDOQSA-N 536.519 4.958 30 40 KJEB O=C(C1=C[C@@H]2[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]3[C@@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 102445942 PJQYFMYJOVQWMR-POTDNYQPSA-N 553.958 4.626 30 40 KJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Br)c2)cc1C 102531632 KXKPFLVJYGCDGJ-ZHHPLPSFSA-N 515.448 4.920 30 40 KJEB COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)cc(Br)c1O 102548342 RHQIXUSJAMVBKZ-CSVYKXDMSA-N 551.393 4.504 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@H]2c2cccc(Br)c2)nc1C 102926462 UQSRZVHFGMNOEK-IBOXJLQUSA-N 517.357 4.610 30 40 KJEB C=CCOc1cc(Br)c(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OC 408798157 UZRAWJHNTJSCCT-YVQDBNNVSA-N 503.374 4.955 30 40 KJEB COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C/c2ccc(CNS(=O)(=O)c3ccc(Br)cc3)o2)C1=O 408879346 FJKZZBSZQHGQBQ-OEAKJJBVSA-N 571.449 4.706 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(OC)c(Br)c2)C1=O 409055530 ZEDCEZTUSVQIHZ-BOPFTXTBSA-N 522.804 4.973 30 40 KJEB COC(=O)COc1ccc(Cl)cc1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O 409276924 YBNBXCGYOSPDSQ-UHFFFAOYSA-N 517.925 4.906 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)Nc2ccc(F)cc2)c1 409292767 VFULFWPQJYRJNC-UHFFFAOYSA-N 523.362 4.760 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCc1ccc(C(=O)O)cc1 409295863 PJYADYSMYIGKOY-UHFFFAOYSA-N 535.398 4.693 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409359661 NISAZBPZDFMDEK-QHCPKHFHSA-N 522.631 4.847 30 40 KJEB COC(=O)COc1ccc(-n2c(C)cc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)c2C)cc1 1531384806 LVLQUMAGVADYNL-FDAWAROLSA-N 506.562 4.905 30 40 KJEB COc1ccc(OCc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@H]4c2ccc(OC)cc2)cc1 9209578 ZJVUSOIOHWHEBE-XMMPIXPASA-N 512.566 4.888 30 40 KJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)c(OC)c2)c(C)c1 9994544 KCYQXWONZLQVCJ-AREMUKBSSA-N 500.551 4.751 30 40 KJEB C/C(=N/Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-])c1ccc(N2CCOCC2)cc1 73285445 PJYMQECIADKBSP-ONUIUJJFSA-N 530.006 4.722 30 40 KJEB CCOCNC(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 100347315 FLKRFUOBDIGGOU-UHFFFAOYSA-N 500.202 4.654 30 40 KJEB Cc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc(I)cc3)N(C)C2=O)cc1Cl 101650119 SDBXLTMSUBWTOX-IHIJCHFRSA-N 513.788 4.843 30 40 KJEB CC(C)CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)c1 102076858 VBWJWLMVAJHLHD-UUALVTFQSA-N 531.609 4.591 30 40 KJEB O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2cccc(Oc3ccccc3)c2)/C1=C(\O)c1ccc2c(c1)OCCO2 102870368 QWMGWDLQHBYAKR-TXTDGAROSA-N 537.572 4.959 30 40 KJEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(I)cc1C 112245785 AQJCCUPRYGNWBD-UHFFFAOYSA-N 534.423 4.995 30 40 KJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)c(OCC#N)c(Br)c1 408793183 NSLAZNZJKZMFES-SFHVURJKSA-N 544.199 4.855 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCC#N)c(I)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408831225 QGCHKYKLSWIVKH-MGSPXPDISA-N 769.399 4.697 30 40 KJEB 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(OCC)c1 408941277 CPCYIUJXWZCPPQ-MCZUBNKPSA-N 789.580 4.698 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc3ccccc3c2)cc1 408944040 GDILYQDFQGPUFB-UDRZSBGGSA-N 624.694 4.939 30 40 KJEB CCOc1cc(C=C2C(=O)N(c3ccc(OC)cc3)C(=S)N(c3ccc(OC)cc3)C2=O)ccc1OCC#N 408989103 JVSFDEKHMWRMMA-UHFFFAOYSA-N 543.601 4.753 30 40 KJEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(I)c(OC)c(OC)c2)C1=O 408998815 SGUFKRYKCKYKFZ-ATVHPVEESA-N 537.375 4.852 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 409068370 INUIYSSPWNYWJA-BUVRLJJBSA-N 572.530 4.876 30 40 KJEB Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1 409234392 ZTQZENTYWKDNPP-JFLMPSFJSA-N 517.545 4.606 30 40 KJEB COc1cc(Br)c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409300154 XIHPQQBGGZYWJR-UHFFFAOYSA-N 509.198 4.944 30 40 KJEB COc1cc(Br)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1OC 409306914 SLDOKEPXMZBVCM-UHFFFAOYSA-N 509.198 4.944 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)c(I)c1 409316428 QDHFDFMZXFQJLB-LBPRGKRZSA-N 584.208 4.623 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC)c(I)c1 409324725 VDXFMTKTQMRPIZ-UHFFFAOYSA-N 598.235 4.540 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(I)cc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409356100 DZFUUQWQIWOGPX-AWEZNQCLSA-N 581.867 4.944 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)N[C@H](C)c1ccccc1 409365317 ZCCZAOXPXSELOB-OAHLLOKOSA-N 504.443 4.670 30 40 KJEB C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(C(C)C)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21 409387665 JIIWRNQAQLWLBN-ITXYEPDCSA-N 589.717 4.962 30 40 KJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCc1cccc(C)c1 409402041 CUIUPFHLKWPDCI-DHNNRRLOSA-N 509.400 4.876 30 40 KJEB C=CCOc1c(OC)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531192176 KVIZVJYGKVRLJD-MXAYSNPKSA-N 515.364 4.820 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(N)=O)c(Br)c1Br 1531226828 GYAPCHSHMLUAAU-YPXUMCKCSA-N 645.146 4.782 30 40 KJEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(COc5ccccc5OC)nc4c32)cc1OC 2431159 HASXXDHKJZPNHQ-VWLOTQADSA-N 542.592 4.897 30 40 KJEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccccc3)c(=O)n2[C@H]1c1ccc(OC)cc1 2671573 UONVPZIWKAJXJK-CBPRFPNYSA-N 588.689 4.826 30 40 KJEB COc1ccc(C/N=C2\S[C@@H](C(=O)Nc3ccc(F)cc3)CC(=O)N2Cc2ccc(OC)cc2)cc1 15320296 SRPOFZAYZWHRGS-MLNTVTBVSA-N 507.587 4.872 30 40 KJEB C=CCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 20149610 OEVNIGAPTOCQEH-VWLOTQADSA-N 503.606 4.878 30 40 KJEB CCc1ccc(S(=O)(=O)/N=C2/S[C@@H](CC(=O)Nc3ccc(C)cc3)C(=O)N2C2CCCCC2)cc1 34737172 RZHNYMDMAUVBRC-GYRUEZOASA-N 513.685 4.908 30 40 KJEB CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)c1 102559495 WNKVPIICCWHWSL-CJJGVWJISA-N 500.551 4.654 30 40 KJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1 102868163 GJPBVECPFVQMLZ-HUPAGYGUSA-N 501.583 4.507 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 164006830 WZUOMQMYSQEWIM-XDYZZPCYSA-N 639.730 4.665 30 40 KJEB C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC 408734795 JXKSWEYONBWYGW-BIWBSIMWSA-N 657.583 4.932 30 40 KJEB O=C1NC(=Nc2cccc(I)c2)S/C1=C/c1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 408748809 HVKFSQSBMGYMET-UDWIEESQSA-N 607.407 4.859 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4c(C)n(CC=C)c5ccccc45)c(=O)n32)cc1 408854608 AELJLOUZOPECCS-CVXGXVHTSA-N 553.684 4.812 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3cccc(C)c3)c(OCC)c2)C(=O)NC1=S 408902651 PFLQSQWIUWAFMT-WOJGMQOQSA-N 515.429 4.548 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(I)c(OCC#N)c(OC)c4)c(=O)n32)cc1 408945728 LGTYCSCISOVDCP-OXWVMCNISA-N 706.562 4.788 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Cl)c(OCc5ccc(C#N)cc5)c(OC)c4)c(=O)n32)cc1OCC 408954514 XMEGHDPLOPTDGH-MSXMGWOJSA-N 660.148 4.928 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@@H]1c1ccccc1Cl 409005932 GOLLKXCSENYTGJ-CBYYHRJHSA-N 530.005 4.583 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc(OC)c1OCc1ccc(C(=O)O)cc1 409066095 JYAZBQSKSZTZNF-PCLIKHOPSA-N 556.571 4.766 30 40 KJEB CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1 409289159 LDEKFAMDBUTFNN-HNNXBMFYSA-N 500.393 4.669 30 40 KJEB COc1cc(Br)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1OC(C)=O 409300215 VFMHBQMUCJPAOI-UHFFFAOYSA-N 537.208 4.861 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)c1ccc(Br)cc1 409353467 LMLGKEJBKDKBNU-UHFFFAOYSA-N 505.825 4.785 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 409362242 UMSKURGTBJNSFR-UHFFFAOYSA-N 525.059 4.902 30 40 KJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1OC 1104764 BSDMWPWZBFJFGH-DEOSSOPVSA-N 506.486 4.572 30 40 KJEB Cc1[nH]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CC(C)(C)C2 2397903 GKBZOXSFCMQPIU-HHHXNRCGSA-N 509.528 4.960 30 40 KJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 8383621 JFGRRWWYMSWMCK-PMERELPUSA-N 572.658 4.966 30 40 KJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@H]1c1cccc(Br)c1 8922751 TWCRTXBREIAGOK-LFVOPCPISA-N 506.466 4.676 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 34746589 JTBGKYJPELTCHB-KRWDZBQOSA-N 514.051 4.585 30 40 KJEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@@H]2c2ccccc2[N+](=O)[O-])c1 59090276 UCZMPFUHJNZHLB-AREMUKBSSA-N 527.533 4.914 30 40 KJEB C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)NCC5CCC(C(=O)O)CC5)CC[C@@]43C)[C@@H]1CC[C@H]2O 59478077 NQULEZXQTWSSRY-LUKSPQMBSA-N 500.680 4.690 30 40 KJEB CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)cc1OCC 97956679 ZKNFWNXUZJSJNH-MHZLTWQESA-N 538.641 4.565 30 40 KJEB O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 101316857 VFWPBQQCOQQMHC-LWSZEUSRSA-N 523.385 4.856 30 40 KJEB CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1OCC 102625267 KVISEMGIMVQSJV-YFVVEFNMSA-N 536.669 4.961 30 40 KJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 102927033 JCZHWIFLGQBWIR-CJJGVWJISA-N 503.599 4.971 30 40 KJEB C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(Cl)cc1C 107695810 YRTYZFPJQWPMHS-YRNVUSSQSA-N 542.061 4.504 30 40 KJEB C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](Cc5c[nH]c6cc(O)ccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 118919098 CLJHTAZTBIYJPD-DJOWLIGZSA-N 587.717 4.685 30 40 KJEB COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc(-c5ccc(Br)cc5)o4)c(=O)n32)cc1 408730340 PUBBDWSAEMQQNU-AQIZGWBQSA-N 549.446 4.855 30 40 KJEB C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)cc1OC 408885378 YXBGPAZTUMFFLM-BIWBSIMWSA-N 657.583 4.932 30 40 KJEB C=CCN1C(=O)/C(=C/c2c(OCc3ccc(Br)cc3)ccc3ccccc23)C(=O)NC1=S 408903493 YPTRYILBBPWSPO-KGENOOAVSA-N 507.409 4.994 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC 408926361 MXBSHCQLATYUAG-OXWVMCNISA-N 584.097 4.856 30 40 KJEB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC 408942682 KXQYYVVNCWSFFH-YRSDHNRQSA-N 586.069 4.521 30 40 KJEB COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OS(=O)(=O)c1ccc(Cl)cc1 409074780 RLULBZYAANLPRV-UHFFFAOYSA-N 513.999 4.817 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c(I)c1 409316897 RMIYUKXDKSXNOK-UHFFFAOYSA-N 551.182 4.501 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)O)c(OC)c1 409321828 VCVLNMFOBCHSLM-LBPRGKRZSA-N 522.783 4.680 30 40 KJEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccc(Cl)c(Cl)c1 409344974 JUOPFINVEJDRIH-UHFFFAOYSA-N 515.309 4.787 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(I)cc2C)nnc1[C@@H](C)NC(=O)c1ccccc1C 409365023 XCOJTYPNOVLLKH-QGZVFWFLSA-N 575.476 4.907 30 40 KJEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)OCc2cc(C(=O)OC)c(C)o2)c1 2642872 DOEAZOCRUMTKFA-UHFFFAOYSA-N 503.960 4.766 30 40 KJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(Cl)cc2)nc1C 9358934 KJYSAXQBZOPYKX-IBGZPJMESA-N 512.971 4.991 30 40 KJEB COc1ccc(/C=C2\CC(C)C/C(=C\c3ccc(OC)c(CN4CCOCC4)c3)C2=O)cc1CN1CCOCC1 97968543 YLYLEEIAFALBAA-UKOHILRMSA-N 546.708 4.834 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(OC)c1OCc1ccccc1C#N 103853001 UTSKVQPNJBNWIP-HYARGMPZSA-N 527.577 4.845 30 40 KJEB COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3ccc(-c4ccc(C(=O)O)c(O)c4)o3)n2)cc1 105502776 NSOZFJKYMSYRDU-WKULSOCRSA-N 541.524 4.939 30 40 KJEB 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 409049387 QOWFQPKUGGDAJP-SUAMDDGLSA-N 657.583 4.930 30 40 KJEB C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(I)cc3)c(Br)c2)C1=O 409135437 QSOQKNBKZVAJDS-GZTJUZNOSA-N 539.167 4.711 30 40 KJEB COC(=O)[C@@H](C)Oc1c(Br)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409274927 GVCVUBCZUNIYDW-GFCCVEGCSA-N 610.259 4.950 30 40 KJEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)Nc1ccc(F)cc1 409294910 NFLDRBUPHICBSJ-UHFFFAOYSA-N 553.388 4.905 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OC(C)=O 409315412 IRTDOWLIPCVSGH-UHFFFAOYSA-N 521.755 4.871 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)O)cc1Br 1531230279 QKRKFCKGQDJJLF-OPEKNORGSA-N 567.234 4.618 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OC)c(I)c1 1531256518 IESPXKJFVZENJX-BTIIEKFUSA-N 598.235 4.711 30 40 KJEB C=CCc1cc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)OCC 1531326862 SLYDMEVEDBZXIX-RWPZCVJISA-N 542.430 4.673 30 40 KJEB O=C(O/N=C1\CCCc2c1sc1nc3n(c(=O)c21)CCCCC3)c1cccc(I)c1 8440182 SWMYEKWJRHNXTG-PCLIKHOPSA-N 533.391 4.686 30 40 KJEB COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 9359516 XHXQPVLZXXYIIK-SANMLTNESA-N 502.567 4.912 30 40 KJEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)cc1OCC 20519235 ZNKDUIAOVDXNEO-WINIVTDRSA-N 522.642 4.728 30 40 KJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C 21486959 MANPGUFVMTXYHU-MHZLTWQESA-N 520.670 4.992 30 40 KJEB C[C@H](O[C@@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 59125344 ATALOFNDEOCMKK-KNMUDHKVSA-N 534.432 4.952 30 40 KJEB in-vitro CCOC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3cccs3)C2)[C@@H]1c1cccnc1 100172139 YIVMRIZADFHHHX-QDSKXPNFSA-N 561.635 4.809 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(OC(C)=O)c(OCC)c1 100588102 JXIQMHMJBDBEJA-LGGPFLRQSA-N 549.620 4.953 30 40 KJEB CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)ccc1OCc1ccccc1 102869409 GMFUNKUDXKJXCX-SZYGQJGOSA-N 614.695 4.580 30 40 KJEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCN(C)C)ccc1O 102927331 MEFDZUTUOWGCEJ-DFXXOVSGSA-N 530.621 4.662 30 40 KJEB COc1ccc(OC)c(NC(=O)C[C@@H]2S/C(=N/c3ccc(Cl)cc3)N(Cc3ccccn3)C2=O)c1 102961765 YNWDRRGNVCIOSW-FPCFPJRVSA-N 511.003 4.913 30 40 KJEB COc1ccc(S(=O)(=O)/N=C(\[C@@H]2CC3=CC[C@@H]4[C@H](C(=O)C[C@@]5(C)C(=O)CC[C@H]45)[C@]3(C)C2)N2CCCC2)cc1 104094569 BZYUSCTZJZVZLI-BTBNTBNYSA-N 538.710 4.815 30 40 KJEB 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]5C(=O)C[C@]43C)[C@@H]2[C@]1(C)O 169748431 BHHKBYFDFSIXJN-WVNSURRVSA-N 500.676 4.562 30 40 KJEB COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@]12C 256979554 DFHONFBSIXLQBU-MRRKLXINSA-N 502.648 4.807 30 40 KJEB CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(/C=C3\SC(=Nc4ccc(C)cc4)NC3=O)cc2)cc1 408886823 JDDMCQIMXBNGQY-HAHDFKILSA-N 507.593 4.613 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3cccc(C)c3)c(Br)c2)C(=O)NC1=S 408901976 DDAJFHHRYISODR-CXUHLZMHSA-N 505.821 4.803 30 40 KJEB CC/N=C1/S/C(=C/c2cc(OC)c(OCC(=O)Nc3ccc(F)cc3)cc2Br)C(=O)N1CC 408932134 UMCUIWPYZDBUDK-HFBRQWJHSA-N 536.423 4.926 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(C)n(-c2ccc(I)c(C)c2)c1C 408947421 JFLIRFLMLLUMTJ-JJMTZABZSA-N 701.562 4.528 30 40 KJEB O=C(O)CCN1C2=C(C(=O)CCC2)C(c2cc(Br)c(O)c(Br)c2)C2=C1CCCC2=O 409071187 INMQZNSZETVCLB-UHFFFAOYSA-N 539.220 4.805 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(=O)N2CCOCC2)c(I)c1 409312391 LFAQAAZOJGUIBD-UHFFFAOYSA-N 779.211 4.831 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(N)=O)c(Cl)c1Br 409337053 WGWRVTUPEOTYOX-LLVKDONJSA-N 600.695 4.843 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OC(C)=O)c(OC)c1 409337582 ZIXRBMADFDJHNR-UHFFFAOYSA-N 598.235 4.922 30 40 KJEB COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2cc(OC)c(OC)c(OC)c2)C4=O)cc1OC 1081801698 MNKATQPSJGYBAM-UJPSCDQMSA-N 518.518 4.787 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(OC)c1OCC(=O)OC 1531255007 UDOMYUKAICMMAA-LGXUHMPSSA-N 536.810 4.769 30 40 KJEB COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)ccc1O 648912 FGSASVTWXCQRNZ-PPHZAIPVSA-N 507.583 4.731 30 40 KJEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccc([N+](=O)[O-])cc2)cc1OC 863436 GCCWDGOLMBAUPH-NIYFSFCBSA-N 506.555 4.925 30 40 KJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@H]3c3ccccc3)sc2c1 9424007 VPADRANAORILGJ-HSZRJFAPSA-N 500.532 4.859 30 40 KJEB CCC[C@@H](C)N1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N\c1c(C)n(C)n(-c2ccccc2)c1=O 16044893 PIQYCBDBIPKEAK-HFICXTOZSA-N 505.644 4.633 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1OC 16732204 DANKIEVUWIJGCG-JOCHJYFZSA-N 522.579 4.853 30 40 KJEB CCc1ccc(Nc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)/N=C4\CCCCCN4)c3)s2)cc1 38145196 JCZQPCIRUGQQBR-UHFFFAOYSA-N 544.728 4.826 30 40 KJEB Cc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/c3c(C)nn(Cc4ccccc4)c3Cl)NC2=O)cc1Cl 53389152 BCRIAJCMNMSUER-HIDRHVPLSA-N 529.453 4.805 30 40 KJEB COc1ccc(/C=N/OCc2nc3c4c(ncn3n2)Oc2cc(O)ccc2[C@@H]4c2ccc(OC)c(OC)c2)cc1OC 97962069 ZKCGNGYFUOWUFF-KWJFVLQOSA-N 569.574 4.701 30 40 KJEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Br)c2)ccc1OCC(C)C 102175436 MPVLIPAMHMZCGK-ZHHPLPSFSA-N 515.448 4.776 30 40 KJEB CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC 102873381 PNWHCNSQOLRIII-FCLPXNLHSA-N 578.706 4.732 30 40 KJEB O=C(Nc1ccccc1)C(/N=N\c1ccccc1S(=O)(=O)O)=N/Nc1ccc([N+](=O)[O-])cc1Cl 104226553 MOCITCPVWVJVLU-ZBNGHAHYSA-N 502.896 4.643 30 40 KJEB CC(C)(C)OC(=O)N[C@]1(C=O)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218243926 IEXBJCLBUPDQIA-LVCYWYKZSA-N 514.825 4.505 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@H]1c1cccs1 408767176 DVCIOQNXNKPNDG-QARYAGPDSA-N 606.125 4.972 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OCc3ccccc3C#N)c(=O)n2[C@H]1c1cccs1 408769887 QHBUTTCBUBURJE-QARYAGPDSA-N 576.099 4.964 30 40 KJEB COc1ccc(N=C2NC(=O)/C(=C/c3cccc(OC)c3OS(=O)(=O)c3ccc(C)cc3)S2)cc1 408893047 DWBPKPCSYIWVLH-JCMHNJIXSA-N 510.593 4.672 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OCc3ccc(C#N)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 408928134 ZWDVRYNLKPTAQS-YVBHXKDBSA-N 600.096 4.911 30 40 KJEB C=CCOc1c(I)cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1OC 409047521 UQDIVCGIKXQXRB-HCGXMYGOSA-N 500.152 4.579 30 40 KJEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccc(C#N)cc4)c4ccccc34)c(=O)n2[C@H]1c1ccccc1OC 409094977 GQIHNJGEYMFVFJ-ZPMAPHDVSA-N 615.759 4.987 30 40 KJEB Cc1ccc(NC(=O)COc2c(C=Nn3c(C)nc4ccc(Br)cc4c3=O)cccc2[N+](=O)[O-])cc1 409308873 YYKNWKGFHRTFRP-UHFFFAOYSA-N 550.369 4.584 30 40 KJEB C=CCc1cc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(=O)N1CCOCC1 409323670 OZAHUKWGCCDVPC-UHFFFAOYSA-N 611.537 4.749 30 40 KJEB O=C(Cn1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c2ccccc21)N1CCOCC1 409337576 ZFFKYCMXLLUFEV-UHFFFAOYSA-N 576.495 4.902 30 40 KJEB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1OCC(=O)Nc1ccccc1C 409399441 ITQCZVYYMRSZCP-IWIPYMOSSA-N 573.602 4.612 30 40 KJEB CCOC(=O)[C@H](C)Oc1ccc([N+](=O)[O-])cc1/C=N/n1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 1531268857 JFXPAYFFVZQMJU-ZXMFKWPASA-N 545.390 4.793 30 40 KJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc([N+](=O)[O-])ccc1Cl 781366 IXADJXPZANPYNT-OWJWWREXSA-N 512.946 4.800 30 40 KJEB CCOC(=O)c1sc(N/N=C(/C(C)=O)C(=O)Nc2sc3c(c2C(=O)OCC)CC[C@@H](C)C3)c(C(=O)OCC)c1C 8433020 WFJLEJFQSSCWHH-XAWJNHOXSA-N 591.708 4.769 30 40 KJEB CCOc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2Cc2ccccc2)cc1 9287853 YAQRMTYGBDDAOO-JIDDHEAESA-N 503.580 4.944 30 40 KJEB COc1ccc(CCN2C(=O)C[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)S/C2=N\c2ccc(F)cc2)cc1 9432087 YKDBAELGNJSNQO-DQHMDIJASA-N 521.570 4.736 30 40 KJEB COc1ccccc1[C@H]1[C@@]2(C#N)CN(c3ccccc3)C[C@]1(C#N)C(=S)N1CN(c3ccccc3)CN=C12 20624671 SIPHZQAELDGGRL-DEIHTGSNSA-N 518.646 4.796 30 40 KJEB CCOC(=O)c1ccc(-c2ccc(/C=N/Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)o2)cc1 59418310 KJLWTZUKOGICCS-TURZUDJPSA-N 503.607 4.735 30 40 KJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)c(OC)c2)c(C)c1 102877161 BFFQMYHVKJUSEI-CZNAVJSXSA-N 502.567 4.905 30 40 KJEB N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)[C@H](C(=O)c1ccc2ccccc2c1)[C@H]1OCc2ccccc21 102941374 FEFWCRHVTQHVQE-LSYYVWMOSA-N 505.486 4.898 30 40 KJEB CC(=O)O[C@H]1C[C@@H](O)C(C)(C)[C@@H]2C[C@@H](OC(C)=O)[C@@]3(C)C4=CC[C@H]([C@H](CO)C[C@H](O)[C@H]5OC5(C)C)[C@]4(C)CC[C@H]3[C@@]12C 253500660 HWMGIUOYPRKTIB-HKQPZZTBSA-N 590.798 4.573 30 40 KJEB biogenic,in-vitro C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cc(Br)ccc1Br 408595017 FRLXCOABJGVDSI-UHFFFAOYSA-N 625.343 4.667 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(OC)c(OCc3ccc(Br)cc3)cc2Br)C(=O)NC1=S 408903756 YLIRBVXCOVSQDI-CXUHLZMHSA-N 566.271 4.612 30 40 KJEB C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 408908083 DLFVVKLJWOWGBX-FGSNJIQSSA-N 635.561 4.780 30 40 KJEB CCN1C2=C(C(=O)CCC2)C(c2cc(I)c(OC)c(OC)c2)C2=C1CCCC2=O 408924178 QRIPNRDKPHGXEV-UHFFFAOYSA-N 507.368 4.742 30 40 KJEB 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 409040055 SGWHDYSZZHFFMU-RNECYNAXSA-N 661.560 4.620 30 40 KJEB CCOc1c(I)cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OC 409156118 RUJJTIWFMOFACT-VCHYOVAHSA-N 520.348 4.807 30 40 KJEB C[C@H](Oc1cc(N(C)C)ccc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O)C(=O)O 409288675 BJCJMPZOXYYMBN-INIZCTEOSA-N 524.499 4.882 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(OCC(=O)OC(C)C)c(OC)c1 1531117411 UDWARSCUCMJWGH-KKMKTNMSSA-N 642.288 4.937 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc([N+](=O)[O-])c1OC(C)=O 1531242501 MWKABRAGARQFLR-BHGWPJFGSA-N 566.206 4.980 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OC(C)C)c(OCC)c1 1531283258 QJGFHPNOTBHHNS-MZJWZYIUSA-N 530.419 4.723 30 40 KJEB C=CCn1c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21 1815470 MBDMEIAAZBRJCQ-UHFFFAOYSA-N 563.617 4.621 30 40 KJEB COc1c(I)cc(I)cc1-c1c(C#N)c(N)n2c(nc3ccccc32)c1C#N 6136312 VEUPCTHVACEWFU-UHFFFAOYSA-N 591.150 4.698 30 40 KJEB O=C(C[C@@H]1S/C(=N/N=C2c3ccccc3-c3ccccc32)NC1=O)Nc1ccc(Br)cc1 16713091 HQBFDSOCVHFGAI-FQEVSTJZSA-N 505.397 4.798 30 40 KJEB COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1O 19848267 NYIZKFODZBTVMQ-NPMXOYFQSA-N 512.584 4.931 30 40 KJEB COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc(Br)c1O 53340256 UHBSXXZGYMACJP-DEOSSOPVSA-N 566.404 4.756 30 40 KJEB CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)c1 97953040 YUPIKFSYWMYQIX-ZTOMLWHTSA-N 548.680 4.880 30 40 KJEB CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)OCC)cc3)CC(=O)N2Cc2ccc3c(c2)OCO3)cc1 100142329 WUZRVZJGXXNGPR-KTLMTBOJSA-N 603.653 4.929 30 40 KJEB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@H]3C=C(C(=O)c4ccccc4)C=CN32)cc1Br 229935148 YOFZTKJFGWYBFW-CRJMXQGDSA-N 583.438 4.836 30 40 KJEB CCOc1cc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1ccccc1C#N 408570096 YVXCUVQXHYBATJ-BJBOMGFNSA-N 524.577 4.590 30 40 KJEB C=CCOc1c(I)cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1I 408592346 MFEDWFOCYFTHAU-KEBDBYFISA-N 564.117 4.920 30 40 KJEB Cc1cc(N=C2NC(=O)/C(=C/c3ccc(Sc4nnnn4-c4ccccc4)o3)S2)cc([N+](=O)[O-])c1C 408993913 YCJKULYPHVSFSS-UNOMPAQXSA-N 519.568 4.823 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(I)cc2C)nnc1-c1ccc(OC)cc1 409353351 JKKLVQMRMWMWFW-UHFFFAOYSA-N 520.396 4.784 30 40 KJEB CCNC(=S)N/N=C/c1cc(I)c(OCc2ccc3ccccc3c2)c(OC)c1 409374231 ZELHZIFMKFZQIV-DHRITJCHSA-N 519.408 4.850 30 40 KJEB C=CCOc1c(I)cc([C@@H]2C(C(=O)OCC)=C(C)N=C3SC=CN32)cc1OC 409377173 GNNGANHXSYQOBF-QGZVFWFLSA-N 512.369 4.632 30 40 KJEB CC(=O)Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 409403141 GZIUHWZVCONUGV-UHFFFAOYSA-N 507.300 4.542 30 40 KJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1OCC(=O)Nc1ccc(F)cc1 409409401 VAIOFZQZEDDJRI-MFRYECHYSA-N 590.833 4.799 30 40 KJEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cc1OC 2170228 CNTAYJYWVFFPPY-FBCYGCLPSA-N 583.787 4.930 30 40 KJEB C=CCn1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C(C)C)cc2)C(C(=O)OC)=C(C)N=3)c2ccccc21 2355115 QQRVMAVZBGMWDI-BIWBSIMWSA-N 511.647 4.672 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)cc1 8424775 BVXXMSPHVDSUSQ-SELCLYCASA-N 588.689 4.682 30 40 KJEB C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(N(C)C)cc2)C(C(C)=O)=C(C)N=3)cc1I 8443538 KPQRXLLQCPJYRK-MGSPXPDISA-N 725.390 4.664 30 40 KJEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1cc2c(cc1Br)OCO2)c1ccc([N+](=O)[O-])cc1 100061889 RRPORCCKRGODTD-VMBKIOOXSA-N 537.370 4.853 30 40 KJEB O=[N+]([O-])c1ccc(-c2ccc(/C=N/Nc3nc(Nc4ccc(F)cc4)nc(N4CCOCC4)n3)o2)c(Cl)c1 100502243 MBODMCXXVMONRP-MZJWZYIUSA-N 538.927 4.859 30 40 KJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc([N+](=O)[O-])cc1 102521307 GFTZOLSMSKPKOZ-CZNAVJSXSA-N 516.550 4.940 30 40 KJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(CC)CC)cc1OC 102856649 TXAPBRSRXYSXGP-NGAXIMOQSA-N 522.642 4.571 30 40 KJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2ccc(OC)cc2)cc1 102879359 GOICJWRYDKHXOQ-AYWGPLOBSA-N 502.548 4.948 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2cccc(OC)c2)nc1C 102935092 IJWVXTHDMAYPKD-JBCNATCCSA-N 522.579 4.580 30 40 KJEB CC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CC(=O)O)[C@@H]5CCOC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@@]21C 118921761 VWSZLHHWCXFMLO-LVEFSNHWSA-N 586.770 4.807 30 40 KJEB CC(C)C[C@@H](NC(=O)[C@H](NC(=O)c1cnccn1)c1ccccc1)B1OB([C@@H](CC(C)C)NC(=O)[C@H](NC(=O)c2cnccn2)c2ccccc2)OB([C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c2cnccn2)c2ccccc2)O1 169747699 YADHAEMWMFHMNJ-WXWGUTDSSA-N 1056.610 4.609 30 40 KJEB O=C([C@@H](O)c1ccccc1)N1N=C(c2ccc(Br)cc2)C[C@]1(O)C(F)(F)C(F)(F)C(F)(F)F 408562807 CUJDIPGQCXBMLJ-RDJZCZTQSA-N 543.233 4.641 30 40 KJEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(I)c1OS(=O)(=O)c1ccc(C)cc1 408755036 MEYKGYSTRIWUBT-FSJBWODESA-N 612.358 4.638 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OCC#N)ccc4ccccc34)c(=O)n2[C@@H]1c1ccccc1Cl 408833972 UCRWVEFTKXGUEA-GTWFGUSFSA-N 544.032 4.507 30 40 KJEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3CC)N(C)C2=O)cc(I)c1OCC(=O)O 408913776 RMEGFBRGTWRMND-NVHABHRXSA-N 566.417 4.950 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(I)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OCC 409277392 BSJZUMQWKHMRHQ-AWEZNQCLSA-N 642.288 4.937 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O[C@H](C)C(=O)O)c(Br)c1 409283330 PHIZQJHQQBCSHA-SECBINFHSA-N 588.050 4.727 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)Nc2ccccc2)c1 409285606 UKIVNQKNDWCWBM-UHFFFAOYSA-N 505.372 4.621 30 40 KJEB COC(=O)[C@H](C)Oc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1I 409296443 IELJEBQPJJBKHT-ZDUSSCGKSA-N 598.235 4.710 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC(=O)OC 409319235 CJQVITVQCJFNKH-ZDUSSCGKSA-N 551.235 4.869 30 40 KJEB CCC[C@@H]1S/C(=N\N=C\c2c(OS(=O)(=O)c3ccc(I)cc3)ccc3ccccc23)NC1=O 6038710 OGHJGHJGARHGEU-NFCNUSAFSA-N 593.468 4.934 30 40 KJEB CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](CCC(N)=O)C(=O)O)C2=O)cc1OC 101015097 NFPCTQPNOUCCRK-JEBFFPNQSA-N 522.689 4.743 30 40 KJEB CN(CCCCO)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 111413088 IARCBLTVLGDOGQ-UHFFFAOYSA-N 585.276 4.987 30 40 KJEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(I)c1OCC(=O)Nc1ccc(C)cc1 408908426 CJYWNKVPYSFWBL-MXAYSNPKSA-N 560.348 4.980 30 40 KJEB COc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc(I)c1OS(=O)(=O)c1ccccc1 409069861 YBZJKMNDNKYSLX-UHFFFAOYSA-N 663.486 4.566 30 40 KJEB C=CCc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 409071005 ZWJBXKPGIRVKCB-NWGMWSOJSA-N 512.540 4.509 30 40 KJEB CCOc1cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)ccc1OCc1ccc(Br)cc1 409133952 REEXMFGBIBCRIA-JOCHJYFZSA-N 528.399 4.891 30 40 KJEB COC(=O)[C@@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O 409297084 JSIAJFWXHXKMEX-GOSISDBHSA-N 540.576 4.707 30 40 KJEB N=C1S/C(=C\c2cc(Br)cc(I)c2O)C(=O)[C@@H]1c1nccs1 409335597 KOSYJXJOUWVKQE-OGRJQMIUSA-N 507.172 4.634 30 40 KJEB C[C@H](Oc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Br)cc1[N+](=O)[O-])C(=O)O 1531215938 BOJPCOQYHYZNCP-FMZGJFEVSA-N 596.232 4.861 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(N)=O)c(Br)c1 1531235877 FFDMYGIOZDVYSA-DFZVVERJSA-N 570.669 4.835 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)Nc2ccccc2)c([N+](=O)[O-])c1 1531342767 LGZNLUDFHCHEKZ-WKULSOCRSA-N 594.422 4.928 30 40 KJEB C=CCNS(=O)(=O)c1ccc(NC(=O)COc2ccc(-c3ccccc3)cc2Br)cc1 12137193 AYDIZERNNSSXBX-UHFFFAOYSA-N 501.402 4.598 30 40 KJEB C(=N/Nc1ccccn1)\c1ccc(O[C@H]2OCCO[C@@H]2Oc2ccc(/C=N/Nc3ccccn3)cc2)cc1 12524173 XQPFNEJHABWAAD-PMYDLKCTSA-N 510.554 4.525 30 40 KJEB O=C(O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(Cl)cc1Cl 12622372 FRFKPEGMSUITQN-FOKLQQMPSA-N 509.327 4.847 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@@H]3c3ccccc3[N+](=O)[O-])c2c1 35164290 MIYSMOWHTZAODM-MHZLTWQESA-N 511.534 4.835 30 40 KJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)c(C)c1 97951313 JAAAHQVHRCYMEL-SANMLTNESA-N 540.657 4.730 30 40 KJEB O=C(C[C@@H]1S/C(=N/S(=O)(=O)c2ccc(Br)cc2)N(c2ccccc2)C1=O)Nc1ccc(F)cc1 100972942 UDKJWMLZXLWNBL-LGADCTONSA-N 562.442 4.810 30 40 KJEB CCC[C@@H](C)N1C(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1c(C)n(C)n(-c2ccccc2)c1=O 102921106 PNKDGQRLKZMWGL-LGJNZZPWSA-N 550.641 4.542 30 40 KJEB CCOc1cc(/C=C2\SC(=Nc3ccc(OC)cc3)NC2=O)cc(I)c1OCC 408767413 XGRKORFWOXBLKR-PDGQHHTCSA-N 524.380 4.989 30 40 KJEB C#CCOc1c(I)cc(Cl)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1OC(C)C)C(C(=O)OCC)=C(C)N=2 408939994 NTOCVDGVXMFGPP-PNZYDNNZSA-N 676.960 4.856 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cn(Cc2cccc(C)c2)c2ccccc12 408945385 HLVKZSTXIHOJPQ-ZIAISLOISA-N 611.699 4.519 30 40 KJEB C#CCOc1c(Cl)cc(Cl)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OC(C)C)c(OC)c1)C(C(=O)OCC)=C(C)N=2 409034472 NOGKQROSDFQMIN-JAYSWQADSA-N 615.535 4.913 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4c(OCC#N)ccc5ccccc45)c(=O)n32)cc1 409036026 KXXXJPXTGXXVBC-NNAGEYCMSA-N 567.667 4.641 30 40 KJEB CCOc1cc(/C=N/c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)ccc1OCC(=O)N1CCOCC1 409165522 ZASXXQSCEFSZJQ-FMFFXOCNSA-N 561.704 4.944 30 40 KJEB CCOC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O 409277364 ASCGKUXETWEYLS-UHFFFAOYSA-N 542.504 4.551 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Cl 409285148 VLWOTBQOCPHUQZ-NSHDSACASA-N 527.202 4.987 30 40 KJEB COc1cc(Br)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1OCC(=O)O 409298281 MNVYHZBMEKPVAO-UHFFFAOYSA-N 548.349 4.926 30 40 KJEB COc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(-c4ccc(Br)cc4)o2)C(C(C)=O)=C(C)N=3)ccc1O 409336052 RFAPTWUPWWFHLP-YXDQGSNCSA-N 565.445 4.561 30 40 KJEB CCOC(=O)COc1c(I)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OCC 409400848 BCWPATZFCWRVMJ-UHFFFAOYSA-N 597.409 4.891 30 40 KJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCOC)cc1OCC 9312940 LDXGUBHJYQFMBP-WXTAPIANSA-N 509.599 4.812 30 40 KJEB COc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 16249087 OAKFJUORJWKVRW-CVKSISIWSA-N 503.471 4.852 30 40 KJEB COC(=O)c1ccc([C@@H]2C(C(=O)Cc3ccccc3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 35164333 QOGAAPLLJXWUKW-MUUNZHRXSA-N 524.573 4.713 30 40 KJEB C[C@@H]1CC[C@H]2[C@H](CN3CCN(C(c4ccccc4)c4ccccc4)CC3)C(=O)O[C@]23[C@H]1CC[C@@]1(C)O[C@H]13 70687144 UDWSBTVGDHQAFN-AKIYBFTHSA-N 500.683 4.919 30 40 KJEB biogenic CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2CCc2ccccc2)cc1 97960362 NNJITOMQCBXENO-ZDESHFQZSA-N 545.617 4.765 30 40 KJEB CCOc1ccc(Br)cc1/C=c1/s/c(=C(C#N)/C(O)=N/c2ccc(F)cc2)n(-c2ccccc2)c1=O 97970285 HHGOGJWWYIBBNO-TUECKBEMSA-N 564.436 4.991 30 40 KJEB COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OCc1ccccc1 98046557 BUIYQJQIPPHOLL-HEIROHQZSA-N 598.696 4.898 30 40 KJEB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(I)cc3)C2=O)ccc1OCC#N 106737225 YABZIZKEKKFWLP-UNOMPAQXSA-N 520.348 4.829 30 40 KJEB Cc1cc(N=C2NC(=O)/C(=C/[C@@H]3C(=O)NC(=S)N(c4ccc(Cl)cc4)C3=O)S2)cc(C)c1Br 408752573 BVFUKWSFBUHTMW-AVIKPIRVSA-N 563.886 4.518 30 40 KJEB C=CCc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 408916554 FFFVSMORKJFXAP-UCQKPKSFSA-N 547.564 4.881 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCc2ccccc2F)c(OCC)c1 408951651 NGXPBCZUWNDHOY-FLVCQPMSSA-N 671.122 4.977 30 40 KJEB CCOc1cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccccc1Cl 408957149 SIWAPHMPPQCJGA-XQFWEPFESA-N 653.132 4.838 30 40 KJEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)OC(C)C 409287961 BEFSYVAHTFLNDA-UHFFFAOYSA-N 522.558 4.574 30 40 KJEB COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)OC(C)C 1531163035 HZPZVYDFTZYGBI-WKIKZPBSSA-N 530.419 4.678 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OCC)c(OCC(=O)N2CCOCC2)cc1Br 1531269711 DVQJLIGCHCHQDG-OKCVXOCRSA-N 650.368 4.783 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)C(=O)OC)c(I)c1 1531351278 NPXPGLWUQGSTTR-JUCPORTRSA-N 612.262 4.929 30 40 KJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 2762123 DOMOVNYJFQQKFO-QLXKLKPCSA-N 542.028 4.917 30 40 KJEB CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 8405569 CMQOPAQOWJLXOG-QHCPKHFHSA-N 551.596 4.601 30 40 KJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3C)cc2)[C@@H]1c1ccc(O)c(OC)c1 16742386 IAEBNWIOHBOGST-MHZLTWQESA-N 517.578 4.903 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@H]1c1ccc(C)cc1 17166832 ATVDKADAJXXQMZ-QGUKFAFCSA-N 503.595 4.718 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2cc(OC)ccc2OC)nc1C 53290468 SNOXXUWAOCPAAX-JOCHJYFZSA-N 552.605 4.745 30 40 KJEB CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C(=O)OC)cc3)CC(=O)N2CCc2ccc(F)cc2)cc1 97959693 GEDVYBBFCHFBEY-YYCIKHPBSA-N 577.634 4.992 30 40 KJEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)cc1OCC 101310375 IWBAWVDTNGVDFC-WYNCGZBVSA-N 526.589 4.990 30 40 KJEB COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)cc(Br)c1O 101355847 ZNOPPKHJTMLFLE-NSPYISDASA-N 543.395 4.726 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@H]2c2ccc(OCC)cc2)nc1C 102882057 KBTLOTPNNFSUNS-JBCNATCCSA-N 506.580 4.962 30 40 KJEB COc1ccc([N+](=O)[O-])cc1N=[P@]1(N2CCOCC2)c2c(C)nn(CCC#N)c2N=C(c2ccccc2F)N1C 102940384 DLGSZAKXWYAGQS-RRHRGVEJSA-N 566.534 4.505 30 40 KJEB COc1ccc(N2C(=O)[C@H]3[C@@H](C(=O)c4ccc(Br)cc4)N4C=CC(C(=O)c5ccccc5)=C[C@@H]4[C@@H]3C2=O)cc1 103549532 UNWJUYYXCJWMEJ-RAVGUYNFSA-N 583.438 4.836 30 40 KJEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)cccc1OC 103789163 CVZCEUCCYFLGTH-LUDQZLGDSA-N 578.996 4.568 30 40 KJEB C=C(C)COc1ccc([C@@H](CC(=O)OC)c2c(O)cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)cc1 108448222 LOBYOIOQWCHLJH-GOSISDBHSA-N 534.517 4.638 30 40 KJEB biogenic C=CCn1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)C)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 408857666 PFVRSPIPZIMDIK-ASZNLBCTSA-N 541.673 4.726 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OCC 408910445 IIQGCGVFHXODBT-YMWOEAMWSA-N 572.708 4.961 30 40 KJEB C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 409071015 ZWJBXKPGIRVKCB-PCXKXAPESA-N 512.540 4.509 30 40 KJEB CCN1C(=O)/C(=C\c2cc(Br)c(OCC(=O)OC)c(OC)c2)S/C1=N/c1ccc(F)cc1 409249471 UGEYFLADELUMAL-MJCMWSLQSA-N 523.380 4.773 30 40 KJEB 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(Cl)c1 524730515 LLJBSQNWTISYOX-BAKZXQNTSA-N 551.375 4.798 30 40 KJEB biogenic COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccccc3S(=O)(=O)Nc3nccs3)C[C@H]1C)C2=O 604404996 NYNWNJUUWRTDIG-SHZVTRLKSA-N 576.052 4.533 30 40 KJEB biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(OC)ccc1OC 679181 DRQARPILSTZDDQ-XRHLQHRESA-N 507.583 4.646 30 40 KJEB COc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC 9282320 WHYDQURXBDEALV-AREMUKBSSA-N 502.567 4.912 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(CC)CC)cc1OCC 20391978 CSYSZSICDFKFPF-PIIWDFAUSA-N 534.653 4.894 30 40 KJEB COc1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@@H]4c2ccc(OC)c(OC)c2)cc1OC 97954761 DAIUYIIZSYODFO-DEOSSOPVSA-N 542.592 4.993 30 40 KJEB Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)Cc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@H]21 101313164 DZXHVNWIQDMSPJ-OKMZTDLNSA-N 527.893 4.563 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 106172455 BBHQJHYSLQCJPZ-HNNXBMFYSA-N 534.469 4.930 30 40 KJEB CO[C@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 150663627 JKWZSXRZVBWPNR-CCHLKJMRSA-N 710.779 4.605 30 40 KJEB COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)cc(I)c1O 408875391 FFSCJCFBVAGYBM-NVNXTCNLSA-N 500.745 4.859 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3cccc(C)c3)c(I)c2)C(=O)NC1=S 408901801 COACAQNIAOMKDC-CXUHLZMHSA-N 597.272 4.754 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)cc(OC)c1OCc1ccccc1 408956737 RRKDZBUOQMYOLD-QQSWJJLXSA-N 683.556 4.557 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OC)c1OCc1cccc2ccccc12 408959024 YACDSTLGHOBFFB-ADWGPZAHSA-N 654.720 4.948 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)c(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1 408984995 KAAXBEWMRPJKQQ-SFKHYTNKSA-N 720.598 4.635 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1 409069907 BMKBHYXTDVJGAO-JJIBRWJFSA-N 546.601 4.556 30 40 KJEB C=CCOc1c(I)cc(/C=C2\SC(NC(=O)c3ccccc3)=NC2=O)cc1I 409135143 UWKGABBYGNWRFP-WJDWOHSUSA-N 616.218 4.861 30 40 KJEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(OC)c2OCC(N)=O)cc1C(C)C 409307045 SVOKBKPCKVXNIW-UHFFFAOYSA-N 528.609 4.649 30 40 KJEB COC(=O)[C@H](C)Oc1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409308288 WUIAMIYPNVHYAK-INIZCTEOSA-N 542.504 4.549 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)OC)c(Cl)c1 409317371 PIDZHLZMWSHWKF-CQSZACIVSA-N 520.811 4.978 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@H](C)C(=O)O)c([N+](=O)[O-])c1 409321066 GLFACFZSYZNWBP-VXGBXAGGSA-N 551.781 4.968 30 40 KJEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Br)c1OCc1ccc([N+](=O)[O-])cc1 409404864 FDYMRCIFTAMWJG-KODHJQJWSA-N 605.239 4.848 30 40 KJEB COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 708368 YKTBYKQKEAVZJP-SANMLTNESA-N 509.562 4.584 30 40 KJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1cc(Br)c(O)c(OC)c1 3640036 SFUWGCUCUQRYRM-LMKMVOKYSA-N 572.452 4.723 30 40 KJEB Cc1sc(-c2ccccc2)nc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1 8827522 FGGMKARHQZWWOP-HSZRJFAPSA-N 524.042 4.682 30 40 KJEB O=C(O)COc1ccc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1 18196380 DOTYQIRKWCANRX-XDHUDOTRSA-N 513.575 4.649 30 40 KJEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 35164928 XYMWVPLEMLVPNI-SANMLTNESA-N 510.546 4.784 30 40 KJEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3cccc(O)c3)cc2)c1 97952472 NYGGKQYVFQTHCH-GDLZYMKVSA-N 542.632 4.580 30 40 KJEB COc1cc([C@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O 97969405 MWMLPIGRZZLLSB-PMERELPUSA-N 572.658 4.589 30 40 KJEB O=C(COC(=O)c1c(Cl)ccc(Cl)c1Cl)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1 97978980 CIARUGKPMLYABN-UHFFFAOYSA-N 532.833 4.693 30 40 KJEB COc1cc(/C=c2\s/c(=C(C#N)\C(O)=N\c3cccc(S(=O)(=O)N4CCCCC4)c3)n(CCc3ccccc3)c2=O)ccc1OC(F)F 97981781 FZZZQHFHJRECRD-PMWRAUDOSA-N 694.782 4.728 30 40 KJEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)cc1OCC 101310393 CNWYVSXLKIMVDM-LOOKCOSASA-N 526.589 4.990 30 40 KJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2cc(Br)c(O)c(OC)c2)nc1C 102895156 CJOOJLUMZZTLQU-JYJCFGGJSA-N 615.458 4.665 30 40 KJEB N#C/C(C(=O)Nc1ccccc1Cl)=c1\s/c(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)n1-c1ccccc1 102932782 IQIPDGUAKTXRIO-WSQFUPHQSA-N 568.998 4.862 30 40 KJEB O=C(C[C@H]1S/C(=N/c2ccc(OC(F)F)cc2)N(Cc2ccccn2)C1=O)Nc1cccc([N+](=O)[O-])c1 102961976 XBVPXGPLNAVELU-PWYLRFTHSA-N 527.509 4.752 30 40 KJEB COc1ccc([C@@H]([C@H](O)C(=O)/C=C2/N(C)c3ccccc3C2(C)C)N2CCN(c3ccccc3F)CC2)cc1 102994076 BFQGCOAYZZVPBB-KETJUNMQSA-N 529.656 4.939 30 40 KJEB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c(Br)cc1OCc1ccccc1C#N 408549910 BJZJPDSAXZEOBZ-SSDVNMTOSA-N 556.438 4.567 30 40 KJEB C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc4ccccc34)c(I)c2)C(=O)NC1=S 408903012 NOEUGWGRSHVZJG-DEDYPNTBSA-N 554.409 4.836 30 40 KJEB CN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)SC1=Nc1ccc(N2CCCCC2)cc1 408960173 CZDUPNDKJVBAOO-BOJSJVFISA-N 543.693 4.724 30 40 KJEB C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)cc1OC 409190513 YQGSEVVCOHEFGA-XQNSMLJCSA-N 534.609 4.838 30 40 KJEB NC(=O)COc1c(Cl)cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409280777 JVWFZWPEJLQRQL-UHFFFAOYSA-N 596.781 4.880 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl 409364501 YHFVWVAMSSNOPB-UHFFFAOYSA-N 555.831 4.993 30 40 KJEB CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCC(=O)Nc1ccccc1OC 409380196 KBRGHPQVNCYAEL-UHFFFAOYSA-N 516.594 4.812 30 40 KJEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)c([N+](=O)[O-])c1 409407608 UVTQLFQQVBSDSP-UHFFFAOYSA-N 508.450 4.949 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(I)cc1 1531242762 WCJCIQMCSWQKAA-WSDLNYQXSA-N 510.173 4.988 30 40 KJEB COc1cc(C=C2C(=O)OC(C)(C(C)(C)C)OC2=O)cc(I)c1OCc1ccccc1C#N 3771155 BJPAQLXQVLYYNZ-UHFFFAOYSA-N 561.372 4.996 30 40 KJEB COc1ccc([N+](=O)[O-])cc1N/N=C1\C(=O)N(c2nc(-c3ccc(Br)cc3)cs2)N=C1C 8396616 GTOFAGXNUOWAKQ-MOHJPFBDSA-N 515.349 4.680 30 40 KJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)cc1OC 35147274 ZWXKYVMHHCTCTR-RBUXCVQISA-N 529.589 4.942 30 40 KJEB OCC[C@H](CO)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 68568600 HHXFCKYGOIQRBI-SCSAIBSYSA-N 508.168 4.987 30 40 KJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC 97953116 ZPGYDFFRPIACMJ-HHHXNRCGSA-N 547.608 4.510 30 40 KJEB COC(=O)C1=C(N)N(c2ccc(C(F)(F)F)cc2)C2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccccc3)C2)[C@@H]1c1cccnc1 100157570 CNLQEXKEXMONMB-YFNKSVMNSA-N 577.559 4.847 30 40 KJEB O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 101299461 LWMMXIGEGXYKKT-GKWDWCRUSA-N 559.757 4.990 30 40 KJEB CCOC(=O)COc1ccc(/C=C2/CCC/C(=C\c3ccc(OCC(=O)OCC)c(OC)c3)C2=O)cc1OC 101532392 UWYRRPJDBVFVKT-OQRYGUKSSA-N 538.593 4.808 30 40 KJEB CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C\c2cccc(NC(=O)c3ccc(Cl)cc3)c2)c(=O)n1Cc1ccco1 101720103 SODMVLJTTLXJSP-JGOJLEGDSA-N 546.048 4.575 30 40 KJEB 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C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccccc2F)cc1 101288341 JIHKHGQHGUPRFM-JBCNATCCSA-N 522.554 4.958 30 40 KJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2cccs2)cc1 101288371 GJMJPAAZSVXJDW-WOOAAIBNSA-N 510.593 4.881 30 40 KJEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc(Br)c1OCc1ccccc1 408726751 TXWKWGREVHHAOY-XZROLAFYSA-N 521.411 4.958 30 40 KJEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC 408804522 ARMFAXLQENMNHX-CXUHLZMHSA-N 505.752 4.732 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)cc(OC)c1OCc1ccccc1F 408945424 HMXOBFRALLDGJZ-MLRYTHHKSA-N 748.546 4.538 30 40 KJEB CCN1C(=O)/C(=C\c2cc(Br)ccc2OC)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409155408 IPYVJFOCVFMWSP-BYCOAOMCSA-N 530.444 4.554 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)OCC)c([N+](=O)[O-])c1 409335797 YIFJMHIIJCWZCP-UHFFFAOYSA-N 596.232 4.606 30 40 KJEB 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BYUYXTQCWQLMOT-FQEVSTJZSA-N 543.064 4.813 30 40 KJEB CN1C2=C(C(=O)CCC2)C(c2cc(Br)c(OCC(=O)O)c(Br)c2)C2=C1CCCC2=O 100314167 IEYFDXLONNORMQ-UHFFFAOYSA-N 539.220 4.718 30 40 KJEB O=C(O)COc1ccc(/C=C2/SC(=Nc3ccc(Br)cc3)NC2=O)cc1Br 408748703 GQWYNVIAXCXXMQ-OVCLIPMQSA-N 512.179 4.567 30 40 KJEB Cc1ccccc1N=C1NC(=O)/C(=C/c2cc(I)c(OCC(=O)O)c(I)c2)S1 408770693 APRFUSFSEQFEOX-NVNXTCNLSA-N 620.206 4.559 30 40 KJEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3CC)N(CC)C2=O)cc(I)c1OCC(N)=O 408912471 QWXWQHCYIKSHEM-LOJSRYSBSA-N 579.460 4.740 30 40 KJEB CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(CC)C2=O)cc(Cl)c1O 409161693 AJEGODMUAABZHW-SRVANGTOSA-N 516.019 4.541 30 40 KJEB CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(=O)N1CCOCC1 409286982 XRIIHGBDGUOQNH-UHFFFAOYSA-N 697.368 4.580 30 40 KJEB CCOC(=O)COc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409294046 NEVYIQBLELHTAG-UHFFFAOYSA-N 512.478 4.542 30 40 KJEB O=S(=O)(N1CCOCC1)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 584634644 VVSMORRIDUQEFJ-UHFFFAOYSA-N 569.233 4.615 30 40 KJEB COc1ccc(C(=O)Nc2nccs2)cc1NC1=CC(=O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)C1 604405241 XWOXFEPIYFTMQL-QWVSSGJLSA-N 570.023 4.993 30 40 KJEB biogenic CCOC(=O)[C@@H](C)Oc1c(OC)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531169775 BYRCLBQHTSESAH-RKFIUVANSA-N 575.416 4.586 30 40 KJEB CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(O)c1 714208 BUPBXZXQWALEEP-NRFANRHFSA-N 502.489 4.764 30 40 KJEB CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)cc1 887866 WSFAZIFNUASBGJ-UHFFFAOYSA-N 513.579 4.625 30 40 KJEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1cccc(Cl)c1Cl 1423013 POHCCALWEPZEKA-AGRHKRQWSA-N 506.407 4.989 30 40 KJEB COc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1OC 1456287 HPCXPFNJSIBWTH-GNBJCERTSA-N 509.624 4.849 30 40 KJEB C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(/N=C/c2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)C1=O 3383440 SWDGNGLMGDFECE-VRRKWPKRSA-N 559.529 4.713 30 40 KJEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)c1C 8836593 UYXPOWUBCAQHAS-RUZDIDTESA-N 532.641 4.971 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2cccnc2)nc1C 9209881 WEZFYBHCZUBJGB-HXUWFJFHSA-N 507.568 4.593 30 40 KJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 9411188 SNWWDFHTVYNKJH-NGOKVRLYSA-N 512.606 4.729 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC 15924622 ZADSAMSVNZVBMY-PPHZAIPVSA-N 531.609 4.673 30 40 KJEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(CC)CC)c1 20288943 PHCOUKBOSQTAKK-AREMUKBSSA-N 508.615 4.557 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 34746587 JTBGKYJPELTCHB-QGZVFWFLSA-N 514.051 4.585 30 40 KJEB COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1 35163935 ATTMAPYRYLBLFE-SANMLTNESA-N 521.541 4.681 30 40 KJEB C[C@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 43770782 ATALOFNDEOCMKK-OCCQLPPTSA-N 534.432 4.952 30 40 KJEB biogenic,in-vitro C=CCOc1c(I)cc(/C=C2\C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc1OC 97960562 TVSWHGZZMQUICP-DHDCSXOGSA-N 522.270 4.510 30 40 KJEB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1/N=C/c1c(C)nn(-c2cccc(C(F)(F)F)c2)c1Cl 97982399 OLLNNDYMORBBCH-CCVNUDIWSA-N 526.968 4.933 30 40 KJEB N#Cc1ccc(C(=O)Nc2cc(S(=O)(=O)Nc3cc(Cl)ccc3Cl)ccc2N2CCOCC2)cc1 102960860 IMEHHVXJAVECTR-UHFFFAOYSA-N 531.421 4.755 30 40 KJEB COc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3[C@H]3C=C(C(=O)c4ccccc4)C=CN32)cc1Br 103941952 QZLALYKOECLRPC-MIRJVGOZSA-N 601.428 4.975 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccc(C#N)cc4)c3)c(=O)n2[C@H]1c1ccc(C)cc1 408826800 KXBDEQYQQUMEED-PKYOQBLNSA-N 549.652 4.557 30 40 KJEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(I)c1OCc1ccccc1C#N 408909442 HCXYKGGLPCOZRC-ZRGSRPPYSA-N 543.321 4.890 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccccc1OCc1cccc2ccccc12 408945074 HFAKZFCOQCJBSO-ZAUYFLTESA-N 624.694 4.939 30 40 KJEB N#Cc1ccccc1COc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1Br 408951108 LHMWFLSWDWLYRN-CNHKJKLMSA-N 580.778 4.948 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1c2ccccc2cc2ccccc12 408958805 WUGPMJCZADGACW-NZWWBEKWSA-N 568.630 4.514 30 40 KJEB CN1C(=O)/C(=C/c2ccc(O)c(I)c2)SC1=Nc1ccc(Br)cc1 408965938 XTXDLJAFYNIEGX-KTVYXKAUSA-N 515.170 4.993 30 40 KJEB C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)ccc1OCc1ccc([N+](=O)[O-])cc1 409031821 BMMXXSUHCZQDIY-ZGGSADGGSA-N 727.792 4.965 30 40 KJEB C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1c(OC)ccc3ccccc13)C(C(=O)N(CC)CC)=C(C)N=2 409100361 UTGPORCIOWHAPP-WYQLEPPDSA-N 567.711 4.830 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OC)c3)C2=O)cc1OC 409168567 MSHGSTKREZSLLV-GRSHGNNSSA-N 593.839 4.585 30 40 KJEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(I)c1OC(C)=O 409277713 CJSKPZFPYHKVSD-UHFFFAOYSA-N 584.208 4.532 30 40 KJEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(I)c1OC 409277932 CFXDLUYKGNMBEY-UHFFFAOYSA-N 517.367 4.948 30 40 KJEB COC(=O)[C@H](C)Oc1ccc(Cl)cc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409285507 XKWALIONJYXOTP-ZDUSSCGKSA-N 506.784 4.758 30 40 KJEB CCOC(=O)COc1c(OC)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1OC 409295527 FNZPCJAYOCSYQC-UHFFFAOYSA-N 527.533 4.651 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCC(=O)O 409321415 GFVYGQPZFTWZQZ-UHFFFAOYSA-N 522.783 4.509 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(=O)O)c(OC)c1 1531296774 VCVLNMFOBCHSLM-LUKCILAXSA-N 522.783 4.680 30 40 KJEB C#CCNC(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)c1c(O)cc2c(c1O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C2 1547138623 DEJPZMKUECDEPL-RDPSFJRHSA-N 593.673 4.877 30 40 KJEB biogenic COc1ccc(CCC(=O)N[C@@]2(C(F)(F)F)C(=O)N(Cc3cccc(OC)c3OC)C3=C2C(=O)CC(C)(C)C3)cc1 2605562 RHRZUGMEDDQOFO-GDLZYMKVSA-N 574.596 4.748 30 40 KJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1coc2ccccc2c1=O 2788679 GTXXERIBCGAQDP-QLXKLKPCSA-N 519.981 4.998 30 40 KJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3cccc(Oc4ccccc4)c3)ccc2O1 8383652 XIRPMWSIWRYBTJ-KCWXNJEJSA-N 540.616 4.713 30 40 KJEB CCCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1 8426334 UQQFBALZWFFGOP-NRFANRHFSA-N 516.708 4.876 30 40 KJEB CC[C@H](Sc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1sc2c(c1C#N)CCCC2 20573021 LGDJISPSMCOJSZ-IBGZPJMESA-N 505.625 4.639 30 40 KJEB COC(=O)c1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 59090308 HKLLWQKCHOPSDI-HHHXNRCGSA-N 540.572 4.793 30 40 KJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccccc2F)cc1 101288344 JIHKHGQHGUPRFM-MRJHHRETSA-N 522.554 4.958 30 40 KJEB CC(C)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 101302591 XGAFBAQJDBRSKW-FYEUVMHHSA-N 557.738 4.547 30 40 KJEB Cc1ccc(CN(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1 226069115 DUXLDOLGSYIQMP-UHFFFAOYSA-N 512.429 4.653 30 40 KJEB CC[C@@H](C)[C@H](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 253501549 DLEAMLICSMSRRZ-AUDFFXRYSA-N 501.664 4.826 30 40 KJEB CCOc1cc(/C=C2/S/C(=N\c3cc(C)ccc3C)N(CC)C2=O)cc(Br)c1OCC(N)=O 408908853 SMNUKUXFACKCID-HWULDFNASA-N 532.460 4.953 30 40 KJEB C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC 408986962 NWZIXWFGSAAKOU-RISWYLRJSA-N 643.556 4.542 30 40 KJEB C#CCSc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)c2ccccc12 409036192 AMDJAOVGFMMTQO-HPFVHPJRSA-N 524.667 4.677 30 40 KJEB COc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OCc1cccc([N+](=O)[O-])c1 409278046 COFFVDZLXHFCPK-UHFFFAOYSA-N 523.343 4.845 30 40 KJEB Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(O[C@@H](C)C(=O)O)cc1 409278788 FZWHGSDZKKSNSC-INIZCTEOSA-N 523.387 4.609 30 40 KJEB CN(C)c1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(OCC(=O)O)c1 409283878 SICIUDXAXWJRES-UHFFFAOYSA-N 516.941 4.875 30 40 KJEB C#CCOc1c(I)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OC 409288165 DJYFWONLVVIARH-UHFFFAOYSA-N 541.389 4.952 30 40 KJEB Cc1ccc(NC(=O)COc2ccccc2C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1 409300437 WQDYCTSWIGCVRH-UHFFFAOYSA-N 505.372 4.676 30 40 KJEB COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(OC)c1O[C@@H](C)C(=O)O 409301933 CCWMPUFIPGZNRZ-INIZCTEOSA-N 543.532 4.570 30 40 KJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCc1cccc(C)c1 409401224 ARAJYYJLRPYSAL-BYIOMEFUSA-N 509.400 4.876 30 40 KJEB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1OCc1ccccc1 409403211 ZHAGSUXKQDINFN-HAHDFKILSA-N 516.550 4.865 30 40 KJEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(CN4CCOCC4)n3-c3ccccc3)c2C#N)C1 1105188 NDBOLHYNVPYFPJ-LJQANCHMSA-N 550.754 4.914 30 40 KJEB COC(=O)[C@@]1(C#N)[C@H](c2ccc(OC)c(OC)c2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@@H]21 1311264 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501.377 4.697 30 40 KJEB CCOc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCCN(C)C)ccc1O 19972618 JKWOVSOSIODADJ-SANMLTNESA-N 510.631 4.664 30 40 KJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccccc2)cc1 101288335 GWEMPHJHXHZMSF-JBCNATCCSA-N 504.564 4.819 30 40 KJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OC 102876731 MNKHMMVJUXBPKA-MOBKVPTQSA-N 552.605 4.589 30 40 KJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OC 102895303 MIXLQGARCOYAIS-MOBKVPTQSA-N 552.605 4.589 30 40 KJEB CC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(C)c(Cl)c3)N(C[C@@H]3CCCO3)C2=O)cc1 102962080 ZQVQSGAMACUAQW-FIADLPFWSA-N 500.020 4.990 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 103724442 VJZAAQFCIWEOOI-UHFFFAOYSA-N 569.993 4.814 30 40 KJEB 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](Cc5ccccc5)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 217338653 QOXQKEFDMRHFRC-XXSQUKMVSA-N 631.814 4.639 30 40 KJEB CCOC(=O)[C@@H]1C(=O)C2=C([C@@H]3C(C)=NN(c4ccccc4)[C@@H]3N[C@H]2c2ccc(O)cc2)[C@H](C(=O)OCC)[C@@H]1c1ccccc1 254449694 TYFGCUCVYPVXBR-YTSBAIOESA-N 593.680 4.897 30 40 KJEB C#CCOc1c(Br)cc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(C)cc1)C(C(=O)OCC)=C(C)N=2 408823907 GVXQYFVEGBQOQE-QCHPHUCNSA-N 630.358 4.644 30 40 KJEB C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)cc1OC 408825929 BKKZNDXYKQNDLH-CNSVBDKNSA-N 655.876 4.777 30 40 KJEB C=CCOc1ccc([C@@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)cc1OC 408983732 HJZJOGOZRALFLO-CNXRAYQQSA-N 500.555 4.935 30 40 KJEB C=CCOc1c(I)cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1OCC 409241462 XRAYNNYLDCWGMQ-XDHOZWIPSA-N 518.351 4.656 30 40 KJEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)cc1OC 409275834 XHFSJFCCFLTTJE-UDWIEESQSA-N 576.412 4.604 30 40 KJEB COc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc(Cl)c1OCC(N)=O 409299110 YNWRCNKHGDNAHC-UHFFFAOYSA-N 581.810 4.981 30 40 KJEB CCOC(=O)[C@H](C)Oc1cc(Br)c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC 409303007 FRFSGSMHVYTOPH-ZDUSSCGKSA-N 581.261 4.705 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)OC)c(OC)c1 409320715 DVSLJLVBCKIKME-CYBMUJFWSA-N 536.810 4.769 30 40 KJEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)cc(OC)c1O 409328636 ZEURVFLTMQJKTR-WQRHYEAKSA-N 503.374 4.567 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1c(C)cc(I)cc1C 409356231 FUCRRRQEZGOPDU-UHFFFAOYSA-N 575.476 4.655 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409365508 ZZXSFFFJOBNQBL-KRWDZBQOSA-N 542.061 4.905 30 40 KJEB CC(=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 514288176 TXNJCXRRMWHWPI-HTCUJGOASA-N 526.029 4.519 30 40 KJEB biogenic,in-vitro C#CCOc1c(Br)cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1OCC 2116865 WKPOKIGTYNSTPZ-UHFFFAOYSA-N 542.426 4.748 30 40 KJEB Cc1ccc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COS(=O)(=O)c2ccc(C)cc2)cc1 2525766 AUPIAASLCWDXDK-UHFFFAOYSA-N 570.476 4.955 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@H]1c1sccc1C 17166900 GFGCRTCHBOHLIZ-CKUXNOBLSA-N 509.624 4.779 30 40 KJEB O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCCO2 96295711 KOPZZVGXXVZKGN-QFIPXVFZSA-N 514.365 4.630 30 40 KJEB CC[C@H]1CCc2c(sc(NC(=O)c3ccn(-c4nc(-c5cnn(C)c5)cc(C(F)(F)F)n4)n3)c2C#N)C1 97945433 ZXVFBWYTJCCXSR-ZDUSSCGKSA-N 526.548 4.782 30 40 KJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(O)c(OC)c2)cc1C 98047439 FPTHIAVOWVLPNF-QFIPXVFZSA-N 552.605 4.832 30 40 KJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@H]3c3cccs3)cc2)c1 102716120 GZCNMEUSGXQDAW-ONQGDUAMSA-N 532.662 4.780 30 40 KJEB CN(C)S(=O)(=O)c1cc(/N=C/c2ccc(N3CCN(Cc4ccccc4)CC3)c([N+](=O)[O-])c2)ccc1N1CCCCC1 103766932 RZHFQCMIXJFCET-AWSUPERCSA-N 590.750 4.908 30 40 KJEB COC(=O)c1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)c2)cc1 216758189 ZGQQVZNUGAUVCI-HNNXBMFYSA-N 509.609 4.584 30 40 KJEB O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@H]3[C@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1 253487924 UAWCVSWZTNHWJU-XDZVQPMWSA-N 571.402 4.966 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OCC 408818015 MNLKBXSOOLXEKE-UNDLXJOSSA-N 644.149 4.955 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(OCC)c(OCc3ccc(Cl)cc3)cc2Br)C(=O)NC1=S 408902239 MKDIWBDBRHIBLH-LICLKQGHSA-N 535.847 4.893 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCc2ccccc2C#N)c(OCC)c1 408959069 YEYMRTAZAANHLM-HJJWUPHOSA-N 722.593 4.819 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)cc(OC)c3OCc3ccc(C#N)cc3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409031400 ALPLKNDYZZBRSL-GHLYMGRZSA-N 823.662 4.813 30 40 KJEB 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(Cl)cc3[N+](=O)[O-])C(=O)[C@H]12 409042268 XBNNHSXMZKSOMD-OYNAQNPGSA-N 645.071 4.838 30 40 KJEB COC(=O)COc1c(I)cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1I 409175392 YNWGZHQVGIFUQW-CAOOACKPSA-N 660.227 4.556 30 40 KJEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)cc1OC 409195444 UOWUATRKXUWTTG-XDHOZWIPSA-N 573.440 4.872 30 40 KJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OC(C)=O 409295455 FIQNWFDCQDGMRZ-UHFFFAOYSA-N 543.599 4.699 30 40 KJEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(=O)N1CCOCC1 409325165 WZJBTWBSDFIYQX-UHFFFAOYSA-N 617.928 4.989 30 40 KJEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cccc1OC 409337893 YWEUXWBHPKNNBB-ZUXOAJPSSA-N 612.704 4.526 30 40 KJEB O=C(O)c1ccc(COc2c(Br)cc(Cl)cc2C=Nn2c(O)nc3ccccc3c2=O)cc1 409340959 CQZJUBNUWIHEBO-UHFFFAOYSA-N 528.746 4.677 30 40 KJEB COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1O[C@H](C)C(=O)O 1531219164 VHRVNEQINLEZBS-KKVYMNCZSA-N 628.261 4.804 30 40 KJEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc4c3[C@@H](c3cc(OC)c(O)c(OC)c3)CC(=O)O4)C1=O)cn2C 1547138133 XRPMZZWINATARM-UEAIBJGASA-N 527.529 4.967 30 40 KJEB CCOC(=O)[C@](O)(c1ccc(NC(NC(=O)OC(C)C)(C(F)(F)F)C(F)(F)F)c(C)c1)C(F)(F)F 8445380 CIKSKVKZCKCGIK-OAHLLOKOSA-N 528.368 4.675 30 40 KJEB CCOc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1O 9985790 JXWJBPDULVOJNO-UYXZNNOOSA-N 509.624 4.936 30 40 KJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1OC 20230781 NPKLLJYGTNNTNZ-SANMLTNESA-N 510.631 4.803 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 33599790 LWZAGMJLDGYSSY-DEOSSOPVSA-N 523.659 4.729 30 40 KJEB C#CCOc1c(Br)cc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)cc1OC 35657108 DADZMHPNJRUUTH-MKMXVRELSA-N 515.385 4.792 30 40 KJEB FC(F)(F)c1nn(CN2CCN(Cn3nc(C(F)(F)F)n(/N=C\c4ccc5c(c4)OCO5)c3=S)CC2)c(=S)n1/N=C\c1ccc2c(c1)OCO2 95100375 NYJNLMJRZLXFPJ-OYUUPXSISA-N 742.688 4.634 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C 97956836 HYQFAWAGWTYHIQ-HXUWFJFHSA-N 537.550 4.636 30 40 KJEB COc1ccc(CCN2C(=O)[C@H](CC(=O)Nc3ccc(C(=O)O)cc3)S/C2=N\c2ccccc2)cc1OC 97960221 YCZJAESECQMHHN-LKIAPMPTSA-N 533.606 4.605 30 40 KJEB CCOc1ccc(/C=c2\s/c(=C(/C#N)C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)n(Cc3ccc(OC)cc3)c2=O)cc1 97981833 RAPJIFBPBWIQHE-CCSMJOCUSA-N 670.835 4.802 30 40 KJEB N#C/C(C(=O)c1ccccc1)=c1/s/c(=C/c2cn(-c3ccccc3)nc2-c2cccnc2)c(=O)n1-c1ccc(F)cc1 105220956 NOFPNQHBQYZYEJ-VURFZWMOSA-N 569.621 4.672 30 40 KJEB CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](C(=O)O)[C@H](O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C 118918243 QMTROCXDTJEAQE-ITBUMATGSA-N 550.696 4.830 30 40 KJEB CCOc1cc(Br)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)cc1OCC 226813353 MDTXSEUMNYDRFO-JFQORBDDSA-N 682.659 4.984 30 40 KJEB CCOc1cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc(Cl)c1OCc1ccccc1C#N 408566147 NESYHJLYJLYGSN-GHKAFPQUSA-N 532.984 4.711 30 40 KJEB Cc1cc(Br)ccc1N=C1NC(=O)/C(=C/c2ccc(O)c(I)c2)S1 408904279 HKRXULKPIQYGBV-NVNXTCNLSA-N 515.170 4.959 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\SC(=S)N(NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)cc1OC 409161788 PSTIYWCJJQSHPI-JMIUGGIZSA-N 561.523 4.919 30 40 KJEB CC(C)OC(=O)COc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 409281745 OAVZKLASMNFIOR-UHFFFAOYSA-N 545.390 4.577 30 40 KJEB COC(=O)[C@H](C)Oc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409297667 UTLWFMJLOSWKHI-LBPRGKRZSA-N 565.808 4.841 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(=O)OCC)c(OC)c1 409304848 SFBNZWYTQBHGKB-UHFFFAOYSA-N 642.288 4.939 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCc2ccc(C(=O)O)cc2)c([N+](=O)[O-])c1 409306333 OXFATWLDKCDPPX-UHFFFAOYSA-N 581.379 4.798 30 40 KJEB COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Br)c1O[C@@H](C)C(=O)O 409307373 SOAPXQVKIADDAE-LBPRGKRZSA-N 581.261 4.962 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1ccc(OCc3ccccn3)cc1)C2=O 524730445 JFAGMHQRSPHVEI-NFSFGRBVSA-N 575.017 4.812 30 40 KJEB biogenic CCOC(=O)C1=C(C(=O)c2ccccc2)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)c2ccccc2)=C(C(=O)OCC)N1 1588800 BOWKGPDYAPWTQV-UHFFFAOYSA-N 554.555 4.682 30 40 KJEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccc(C)o3)cc2)c1 8996821 FQELJGQKBNOEHU-NDEPHWFRSA-N 530.621 4.776 30 40 KJEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3cccs3)cc2)c1 20228088 BJTSOLDHHIOMPZ-AREMUKBSSA-N 518.635 4.546 30 40 KJEB CCOC(=O)c1c(-c2ccc(OC)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)c1-c1ccccc1 82178575 JFVOFTLGWNTAFL-ATRZHLCISA-N 720.753 4.864 30 40 KJEB O=C(N1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 97948524 SUXPXRRCOYYVKW-UHFFFAOYSA-N 578.194 4.594 30 40 KJEB CC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@@H]2c2cccc(Cl)c2)nc1C 102585377 KGCICHMIPZDVKM-NHFXJNLRSA-N 510.955 4.705 30 40 KJEB O=C(C[C@@H]1S/C(=N\c2ccc(F)cc2)N(CCCN2CCOCC2)C1=O)Nc1cccc(Cl)c1Cl 102961791 WPTFNEUCDYLNFC-PMZJYKPSSA-N 539.460 4.815 30 40 KJEB C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl 112265111 WHFSVXOGYUUOSV-SFHVURJKSA-N 559.523 4.703 30 40 KJEB COC(=O)[C@@H](Cc1ccccc1)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 118918503 SEORXHZLSXQMQN-RJTQOYCYSA-N 522.686 4.583 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1Br 408785501 GQBQRBAKXRPSFL-CXUHLZMHSA-N 532.188 4.507 30 40 KJEB CC/N=C1\S/C(=C\c2cc(I)c(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C(=O)N1CC 408853236 MNZYMRNUTXNNFM-SNBOGDPUSA-N 579.460 4.938 30 40 KJEB C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)cc1OC 408885379 YXBGPAZTUMFFLM-ZGOFBEGVSA-N 657.583 4.932 30 40 KJEB CN(C)c1ccc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1Br 409162443 VILDMJTYAVWHEO-SVMNTTRFSA-N 500.396 4.741 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCC#N 409280450 LFFDADKFYBFBGT-UHFFFAOYSA-N 510.573 4.668 30 40 KJEB CCOC(=O)COc1c(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cccc1OC 409306977 RLHGZBIDDYAVFD-UHFFFAOYSA-N 527.533 4.651 30 40 KJEB N#CCOc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409326020 FQRBXNUTMOQATM-UHFFFAOYSA-N 510.348 4.899 30 40 KJEB COc1cc(Br)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1O[C@@H](C)C(=O)O 1531131586 HUAOOEXUNLMVBX-NPINNAPPSA-N 581.261 4.962 30 40 KJEB COC(=O)[C@H](C)Oc1c(Cl)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531173910 NMQNZWWOOWBXRZ-NPINNAPPSA-N 565.808 4.841 30 40 KJEB CCOc1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(N)=O 1531282400 SQXFVWPPVIYEOL-VHAYKOJPSA-N 580.277 4.580 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(N)=O)c(Cl)c1Br 1531342973 WGWRVTUPEOTYOX-VBEVILIGSA-N 600.695 4.843 30 40 KJEB C#Cc1cccc(N2C(=O)c3ccc(Oc4cccc(N5C(=O)c6ccc([N+](=O)[O-])cc6C5=O)c4)cc3C2=O)c1 3142803 LJYVOVXDUPCXPR-UHFFFAOYSA-N 529.464 4.970 30 40 KJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1OC 19892242 OVAAZESDHZPRSU-PIIWDFAUSA-N 521.610 4.654 30 40 KJEB O=C(O)c1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1 25140199 JKLKRVOUWPXPSE-BRJLIKDPSA-N 508.434 4.559 30 40 KJEB COc1cccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)c1 59091340 GAIKPPQGRAZPOA-SANMLTNESA-N 527.533 4.914 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccc([N+](=O)[O-])c4)[C@H]3c3ccc(O)c(OC)c3)c2c1 59091377 WJZZTBCEDCXYNI-AREMUKBSSA-N 543.532 4.620 30 40 KJEB CC(C)(F)C[C@H](N[C@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 83259422 FWIVDMJALNEADT-LEWJYISDSA-N 525.568 4.629 30 40 KJEB in-vitro COc1cc([C@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc([N+](=O)[O-])c1O 97939604 DDHPUECMFWLTQW-GYCJOSAFSA-N 542.610 4.700 30 40 KJEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl 101303942 YWXUNNKGXPQLLF-MDRMRPDVSA-N 584.547 4.731 30 40 KJEB CCOc1cc(Br)c(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCC 101311189 SCQHFGFJPILUES-WHSSRWCZSA-N 603.944 4.580 30 40 KJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)cc2OC)cc1 102547377 OHDQEVVFYSHSMJ-CJJGVWJISA-N 502.567 4.900 30 40 KJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)cc1OCC 102876096 JPRNMBSJNPYJAK-NSOCNUKWSA-N 514.578 4.824 30 40 KJEB Cc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3cc(Cl)cc([N+](=O)[O-])c3O)c([N+](=O)[O-])c2)c(C)c1 102982033 QMHWCWBUUQVGPH-FOKLQQMPSA-N 519.923 4.726 30 40 KJEB C=CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(Br)cc1 105528232 ZBLNNISHVAHJIH-KPKJPENVSA-N 546.878 4.940 30 40 KJEB COc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl 226074055 KYXIRJZWYTXXLH-UHFFFAOYSA-N 514.003 4.566 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1cccs1 408916363 WQUDJNDLNMNNGT-GJISQHIDSA-N 636.549 4.671 30 40 KJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(OC)c1OCc1ccc(Br)cc1 409122769 BOLCGKWOBIGKKL-YBFXNURJSA-N 518.385 4.886 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)cc1OC 409177254 FVOAUOIOPSVLHJ-NDENLUEZSA-N 529.412 4.762 30 40 KJEB O=C(O)c1ccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(CCCN3CCOCC3)C2=O)cc1 409246872 KKHSHXICYJBDJM-SSGMKTMXSA-N 516.623 4.502 30 40 KJEB CCOC(=O)COc1c(Cl)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409282280 PHSWYFGDOVYIDR-UHFFFAOYSA-N 536.810 4.769 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)OCC)c(I)c1 409318292 YBCSBXBOBLKOIR-CQSZACIVSA-N 612.262 4.929 30 40 KJEB O=C(COc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br)Nc1ccccc1F 409364250 WLWVEGNICBIALZ-UHFFFAOYSA-N 545.752 4.557 30 40 KJEB COc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1I 1531208193 QBLGWGUSJIISOV-KSEXSDGBSA-N 540.199 4.952 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2scc(-c3ccc(OC)cc3)c2c1=O 707071 MRSFZCOLRFOUCC-UHFFFAOYSA-N 521.620 4.822 30 40 KJEB CCCc1cc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n2c(nc3ccccc32)c1C#N 8671920 BIBFLLLNJYZYLQ-UHFFFAOYSA-N 510.623 4.840 30 40 KJEB COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc(OC)c1OC 9354399 HVUBAYKKFYWEFV-MRDQGFSESA-N 515.562 4.814 30 40 KJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(CC)CC)cc1OCC 97952960 ZCVGWISOGWFWMU-MHZLTWQESA-N 538.641 4.565 30 40 KJEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 101316851 ZSPREJJMFJLVRJ-OOCKBWDGSA-N 523.385 4.856 30 40 KJEB COc1ccccc1[C@H]1[C@@]2(C#N)CN(CCc3ccccc3)C[C@@]1(C#N)C1=NCN(CCc3ccccc3)CN1C2=S 103519087 SQHTUMNMNFORBC-PJBCETPJSA-N 574.754 4.872 30 40 KJEB CC(=O)[C@H]1CC[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@]12C 118921701 XILLHXCTVDJURI-UKOWSWCDSA-N 595.693 4.738 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1 408763965 HHSFDRXAWNPTRE-RWDZFFNTSA-N 552.652 4.509 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4cccc(OCc5ccccc5)c4)c(=O)n32)cc1 408859540 UXPSVHPQTGMGEE-RMNLPTLGSA-N 566.679 4.942 30 40 KJEB CCOCCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)O)c(OCC)c2)S/C1=N/c1ccccc1 408930439 XCKKOWAOLUDLGL-SXROATFKSA-N 504.992 4.843 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCc2ccccc2C#N)c(OCC)c1 408948499 KLWYPXAPCQFQSA-QRQPCBDQSA-N 678.142 4.710 30 40 KJEB CN1C(=O)/C(=C/c2cc(Br)c(I)o2)SC1=Nc1ccc(N(C)C)cc1 408951182 IADWDWIPDSUXMD-FMVWKBIMSA-N 532.201 4.947 30 40 KJEB CCOC(=O)COc1c(Br)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1I 409047797 UWMCRRGCGXXNKZ-ZRJGMHBZSA-N 595.047 4.710 30 40 KJEB O=C(O)CN1C2=C(C(=O)CCC2)C(c2cc(Br)ccc2OS(=O)(=O)c2ccccc2)C2=C1CCCC2=O 409066356 OHSJTJRJOACOAJ-UHFFFAOYSA-N 586.460 4.715 30 40 KJEB Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(Br)ccc3OCc3ccccc3C#N)C2=O)c1 409099577 RCXBTSBJTUBQAI-YDZHTSKRSA-N 545.393 4.740 30 40 KJEB O=C(COc1ccc(/C=C2\SC(=Nc3ccccc3)N(CCc3ccccc3)C2=O)cc1)N1CCOCC1 409223325 YYDSRHVPSVEXNC-WNYPXRMOSA-N 527.646 4.771 30 40 KJEB C=CCOc1c(I)cc(/C=C2/SC(=O)N(CCC)C2=O)cc1I 409243712 ZSDMWEGARKZQPV-UKTHLTGXSA-N 555.175 4.907 30 40 KJEB CCOC(=O)COc1c(OC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c1Br 409277062 AXZTWQYUKDKZFT-UHFFFAOYSA-N 632.103 4.825 30 40 KJEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(N(C)C)cc2OCC(N)=O)cc1C(C)C 409297331 WFZJNRNNQXMCJU-UHFFFAOYSA-N 541.652 4.706 30 40 KJEB NC(=O)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1Cl 409335434 WXRMNUXNSWLWEI-UHFFFAOYSA-N 517.811 4.606 30 40 KJEB CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)ccc1OC(C)=O 861429 CXMBPRYNFCJEEL-HRFSGMKKSA-N 505.567 4.554 30 40 KJEB COc1ccc([C@H]2C(C(=O)Nc3ncccc3C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1Cn1cc([N+](=O)[O-])cn1 8450347 QUUNQDCACYPHLN-SANMLTNESA-N 556.623 4.794 30 40 KJEB COc1ccc(CN(C(=O)/C=C/C(=O)c2ccc(OC)cc2O)[C@H](C(=O)NC2CCCCC2)c2ccncc2)cc1 8685426 RTNHQCCUAKNUEN-ZZIBJAJQSA-N 557.647 4.762 30 40 KJEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccncc3)cc2)c1 9464173 IKKWAQHFGJWOOK-HHHXNRCGSA-N 508.578 4.834 30 40 KJEB O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2)N1N=C(C(F)F)C[C@]1(O)C(F)F 22838387 SXMDNLGPIURYOA-IMQJOWEQSA-N 513.801 4.618 30 40 KJEB CCOc1cc(Br)c(N2/C(=N/C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OCC 59670481 HSBVPJRHUJZEIW-HILIAIFBSA-N 559.548 4.818 30 40 KJEB C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCN(C(c2ccccc2)c2ccccc2)CC1 85902232 NDMZHFFFMUFVCW-KIFYEBFYSA-N 500.683 4.921 30 40 KJEB biogenic C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C 112263766 XANJBRNYDBEOQD-VWLOTQADSA-N 553.132 4.686 30 40 KJEB COC(=O)[C@@H](Cc1ccccc1)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 118918504 SEORXHZLSXQMQN-QCJJTUGRSA-N 522.686 4.583 30 40 KJEB COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=C(C(=O)c4ccccc4)C=CN2[C@H]3C(=O)c2ccc(OC)c(Br)c2)cc1 253487767 PSZJESILQDUURU-CPKBAGSISA-N 613.464 4.844 30 40 KJEB C#CCOc1ccc(Br)cc1[C@H](C[N+](=O)[O-])Sc1nnc(C)n1-c1ccc(OCC)cc1 408572654 RQNVGRYTGDUTNH-NRFANRHFSA-N 517.405 4.859 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)c2C)C(=O)NC1=S 408903025 NZXNXXCOLXVOAE-FYJGNVAPSA-N 547.549 4.516 30 40 KJEB 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)cc1I 409032098 IVAADSWEKDDCBP-ZSJKCPIUSA-N 798.437 4.815 30 40 KJEB 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)cc1Cl 409033782 LRITXRWFOOSSET-CPZRDQKPSA-N 588.063 4.992 30 40 KJEB O=C(O)CCN1C2=C(C(=O)CCC2)C(c2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)C2=C1CCCC2=O 409074827 SFMBNSXYSNTQLE-UHFFFAOYSA-N 556.036 4.996 30 40 KJEB 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(Cl)cc1 409088979 LHXMCWVDQAEWCD-BDBJJQEMSA-N 588.829 4.919 30 40 KJEB C#CCOc1c(I)cc(/C=C2/SC(=S)N(NC(=O)c3ccc(C)cc3Cl)C2=O)cc1OC 409150068 ZMLTVBQTBAWWRF-WOJGMQOQSA-N 598.871 4.820 30 40 KJEB COc1cccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c1OCC(=O)Nc1ccc(F)cc1 409172502 JOMCMHNHDPEENM-YDZHTSKRSA-N 517.538 4.960 30 40 KJEB CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)ccc1OC(C)C 409175608 SUFUAVHEPAHSTL-VEDQWSTJSA-N 509.628 4.579 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)cc(OC)c1OCC 409194528 ORGAFMXRVZZTCV-PXLXIMEGSA-N 522.598 4.672 30 40 KJEB C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc1OCC 409205679 DZUBDWAXDYHGRY-XQNSMLJCSA-N 602.507 4.924 30 40 KJEB C=CCc1cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@H](C)C(=O)O 409317670 RRBCINXCIPJOQN-OAHLLOKOSA-N 528.403 4.583 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409355403 CFNNQPIKZLHOCL-HNNXBMFYSA-N 532.439 4.896 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(O[C@@H](C)C(=O)OC)c(OC)c1 1531186472 ANJLSXFVYNJGQX-UQJRAWQTSA-N 536.810 4.596 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1OC 1531256685 UUQNSGWNZGCSKF-QYYVIKQZSA-N 530.419 4.894 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)O)cc1Br 1531309728 CKVOGWSGECOVKT-LPUHGPTISA-N 567.234 4.789 30 40 KJEB CCCCOc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 8441322 JAJFXANYZYTZQW-MHZLTWQESA-N 518.610 4.912 30 40 KJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1cccc(Br)c1 9040983 RMWJDLKWZAZLKL-MOBKVPTQSA-N 501.421 4.611 30 40 KJEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(OC(F)(F)F)cc2)cc(OC)c1OC 18200397 XOWIYVDMWRMGIG-FPTDNZKUSA-N 516.476 4.618 30 40 KJEB COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1 35147183 NLDRMSSNXJQVSI-MHZLTWQESA-N 517.578 4.850 30 40 KJEB COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)cc(Br)c1O 97968185 NUZKTGYZOWHRPP-PSLXWICFSA-N 551.393 4.660 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2cccc(OCC)c2)nc1C 102891679 DQDWZLSRDONDGH-PNHZJWGWSA-N 548.617 4.977 30 40 KJEB C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)c1 408758334 JAIPGXGKFHILJR-CLNXTWJPSA-N 582.678 4.518 30 40 KJEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1OCC 408759299 BSDNLZRSTXWEOE-MHWRWJLKSA-N 611.230 4.992 30 40 KJEB CCOC(=O)COc1c(Br)cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1Br 408789155 OFUQZNZZTGZSQP-HXUWFJFHSA-N 591.252 4.895 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccccc3C#N)c(=O)n2[C@@H]1c1ccc(C)cc1 408820953 AVEOVNARQVKGNH-USDTVRPUSA-N 549.652 4.557 30 40 KJEB C=CCOc1ccc2ccccc2c1/C=c1\sc2n(c1=O)[C@@H](c1ccc(C)cc1)C(C(=O)OCC)=C(C)N=2 408833057 SSMDNYIKXAZDRD-OXWVMCNISA-N 524.642 4.825 30 40 KJEB COc1c(I)cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc1I 408930370 WDNQNWIYAFDXFY-SFLUQZEPSA-N 661.303 4.975 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)cc1OC 409046607 RTKKJLXSBLOFIC-KMBIYUNPSA-N 615.535 4.915 30 40 KJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 409047227 NLHHRLFUXJBEKG-FYJGNVAPSA-N 512.540 4.510 30 40 KJEB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(I)c(OCc3ccccc3C#N)c(I)c2)C1=O 409075126 UVLXIYFXGQLQHQ-BEAUZRKQSA-N 674.254 4.944 30 40 KJEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cn(CC(=O)NCCCOC)c3c(CC)cccc23)C1=O 409132018 KKYGNEMLILRTMY-ULJHMMPZSA-N 547.677 4.900 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(=O)OC(C)C 409325216 XVHUFRATGAFNIB-QGZVFWFLSA-N 543.462 4.951 30 40 KJEB CC(=O)C1=C(C)N=c2s/c(=C/c3ccncc3)c(=O)n2[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 409332009 GEROPXLSYVDSPN-YLVTVWEBSA-N 510.402 4.786 30 40 KJEB C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409354633 AMXHLEHNSSSAQX-QGZVFWFLSA-N 520.684 4.806 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)ccc1OCC(=O)O 1531249765 VZPOCGNZWOQZSH-BHGWPJFGSA-N 537.208 4.610 30 40 KJEB C#CCOc1c(Cl)cc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531304564 JNNTUGVYVAOPIS-WYMPLXKRSA-N 503.740 4.567 30 40 KJEB COC(=O)[C@](O)(c1ccc(NC(NC(=O)c2ccc(C)cc2)(C(F)(F)F)C(F)(F)F)c(C)c1)C(F)(F)F 2272522 APDXFMDWLBPKTM-GOSISDBHSA-N 546.386 4.889 30 40 KJEB Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(Cl)c(Cl)c1 8983293 VHLQULGGPZFWLO-OAQYLSRUSA-N 501.414 4.788 30 40 KJEB Cc1c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cnn1-c1ccccc1 13643878 DJGTVDOYKFQRFK-MUUNZHRXSA-N 528.653 4.605 30 40 KJEB CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 32502633 FHLAMJWKRDNAAB-AHFSYRQFSA-N 511.713 4.547 30 40 KJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC 35147175 FXMBYXKBVYYYDV-MHZLTWQESA-N 517.578 4.850 30 40 KJEB CC[C@H](CO)NC(=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 97945718 DEHJOEXNMGDLCP-SCSAIBSYSA-N 535.194 4.883 30 40 KJEB CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@@H](CC(N)=O)C(=O)O)C2=O)cc1OCC 101015281 OQJDDWYUSIFTEO-JYMAMDRGSA-N 522.689 4.743 30 40 KJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2cccc(O)c2)cc1 101288327 JJRYOAFPEGKDEB-JBCNATCCSA-N 520.563 4.525 30 40 KJEB N#Cc1c(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)oc(-c2ccccc2)c1-c1ccccc1 102924687 CXIWLGWKHILKHV-UHFFFAOYSA-N 599.665 4.621 30 40 KJEB COc1ccc(N2C(=O)[C@@H]3[C@@H]4C=C(C(=O)c5ccccc5)C=CN4[C@H](C(=O)c4ccc(OC)c(Br)c4)[C@@H]3C2=O)cc1 103562661 PSZJESILQDUURU-VWEWBFCZSA-N 613.464 4.844 30 40 KJEB C=CCN1c2ccc(Cl)cc2C(c2ccccc2)=C(C(=O)NCCOc2ccccc2C)S1(=O)=O 224578370 OOTXQMWEWQPGKV-UHFFFAOYSA-N 509.027 4.939 30 40 KJEB C#CCOc1c(I)cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1OCC 408899398 UFQVTKKDGUZWTE-UHFFFAOYSA-N 518.347 4.830 30 40 KJEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(Br)cc1OCC(=O)Nc1ccc(F)cc1 408913440 UPJNQUMWRHCOOQ-RAWMCFOBSA-N 532.326 4.754 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(Cc4ccc(C#N)cc4)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)cc1OC 408927293 PJCIBZASZKIVIA-FIXXDFOUSA-N 618.715 4.690 30 40 KJEB C#CCOc1c(I)cc(/C=C2/SC(=Nc3ccc(OCC)cc3)NC2=O)cc1OCC 408951718 JWASPZOPNAJYKV-XSFVSMFZSA-N 548.402 4.992 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(I)c(O)c(OCC)c2)C1=O 409008210 WNEZTSLRRGBBFL-PDGQHHTCSA-N 579.412 4.565 30 40 KJEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(C)C 409145980 RKZOHJJTSATQED-QFIPXVFZSA-N 567.697 4.876 30 40 KJEB CCOC(=O)C1=C(Nc2ccc(OCC)cc2)S/C(=C\c2cn(CC(=O)NC[C@H]3CCCO3)c3ccccc23)C1=O 409147047 MFDHJNDGDJIYIZ-IPLHSMHLSA-N 575.687 4.879 30 40 KJEB CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c(Br)cc1OCC(N)=O 409276935 YFIFUKKIWJZCGG-UHFFFAOYSA-N 591.418 4.726 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)Nc2ccccc2C)cc1 409293835 LXOVXFJNBCCXRU-UHFFFAOYSA-N 519.399 4.930 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OC)cc1OC 409314273 FPGOYPPJNBYNJO-UHFFFAOYSA-N 509.198 4.773 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@@H](C)C(=O)OC)c(OC)c1 409323286 NEYIKFAIONFYLP-GJZGRUSLSA-N 546.418 4.512 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C 409348692 OMWNDRFTAREMSR-UHFFFAOYSA-N 535.413 4.648 30 40 KJEB C=CCc1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)O 1531303276 KEKFKKKGRZKLLC-OWAQKBPCSA-N 528.403 4.755 30 40 KJEB COc1cc([C@H](CC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc([N+](=O)[O-])c2=O)C2=C(O)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@@H](C)CC2=O)ccc1O 1547211045 KYIWSTFITXXGRQ-ZEAFRBSVSA-N 750.157 4.696 30 40 KJEB biogenic COc1cc([C@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 729421 XWDJBESBZVNGAR-NDEPHWFRSA-N 516.638 4.737 30 40 KJEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(Br)c4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1 2665623 NYZOLLYGAIFTJO-GTWFGUSFSA-N 591.483 4.996 30 40 KJEB COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1cccc([N+](=O)[O-])c1 2784378 DPWHVZASUOGWJZ-HRFSGMKKSA-N 520.582 4.933 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(OCC)cc1 8416341 MFJQVVBEZZLZNS-MVNQZMKCSA-N 533.621 4.808 30 40 KJEB Clc1ccc(/C=N\Nc2nc(Nc3cccc(Br)c3)nc(N3CCOCC3)n2)c(Cl)c1 8872753 MZKPCCWCVNWWTM-MSXFZWOLSA-N 523.222 4.967 30 40 KJEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCc3ccc(C)cc3)c(OC)c2)c1 9373778 YPOXWMKDPYHCJN-TXTDGAROSA-N 530.621 4.575 30 40 KJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(OC)cc2)c(C)c1 100737038 WVHZQMBTKBDXFU-QFIPXVFZSA-N 534.590 4.903 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@@H]2c2cccc(Cl)c2)nc1C 101278229 QNGJBFGKRBXEFM-MRJHHRETSA-N 552.992 4.845 30 40 KJEB COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc(OC)c1OC 102511504 FTIRFAVJGHHGEI-AMKIGSDESA-N 515.562 4.658 30 40 KJEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)c1 102655371 AUFJWJQMANGWKS-KXCNXCNDSA-N 501.583 4.507 30 40 KJEB C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CCC[C@H]3C(O)(c3ccccc3)c3ccccc3)C(=O)O[C@@H]1C2 217492930 LQHLZZKYYXMPRY-URZTXAICSA-N 501.667 4.914 30 40 KJEB COc1cc(/C=C2/SC(=Nc3cc(Cl)ccc3Cl)NC2=O)cc(I)c1OCC(=O)O 408748342 CCTKTVUQLGZBMP-GIDUJCDVSA-N 579.199 4.962 30 40 KJEB 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 408813162 PRUGLTMZKZZRHC-NZUPQLOKSA-N 507.465 4.830 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1 409069950 YRMKYUOLUSAUQW-LFVJCYFKSA-N 526.545 4.757 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(NC(=O)c2ccccc2)c1C 409332145 GELZTVPSUOUPBY-UHFFFAOYSA-N 506.404 4.796 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OC(C)C)c(Cl)c1 1531249457 MIXVSASVBMXGPD-RPPGKUMJSA-N 520.811 4.978 30 40 KJEB Cc1ccccc1NC(=O)C[C@@H]1S/C(=N/S(=O)(=O)c2ccc(Cl)cc2)N(C2CCCCC2)C1=O 16666446 MUBFATBWGWHLIH-BPMVYWJCSA-N 520.076 4.999 30 40 KJEB COc1ccc([C@@H](CN2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(C)cc2)N2CCOCC2)cc1 27994364 AVMAOUDDGQAHMO-IXCJQBJRSA-N 512.606 4.655 30 40 KJEB C[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C 38535144 RGEUJFUPRWQDSF-ZDUSSCGKSA-N 515.064 4.502 30 40 KJEB C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)NC[C@@H](c2ccc(OC)cc2)N2CCCC2)c1 72103482 QNUIJOKKGPBZFB-NDEPHWFRSA-N 549.693 4.652 30 40 KJEB CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@@H](CCC(N)=O)C(=O)O)C2=O)cc1OC 101015089 NFPCTQPNOUCCRK-QFYPPQICSA-N 522.689 4.743 30 40 KJEB Cc1ccc(S(=O)(=O)N/N=C\c2oc(-c3cccc([N+](=O)[O-])c3)c(-c3cccc([N+](=O)[O-])c3)c2[N+](=O)[O-])cc1 104295591 AWAWJBVIRQMQJM-QFEZKATASA-N 551.493 4.959 30 40 KJEB CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(I)cc(OC)c3OCC#N)c(=O)n2[C@@H]1c1ccc(Cl)cc1 163664228 LYVHYNZHAWIMTP-ZMUHTPIZSA-N 703.864 4.510 30 40 KJEB CCOc1c(I)cc(/C=N/OCc2ccccc2C#N)cc1I 408593410 PNSGOYHJMLXWMD-UFFVCSGVSA-N 532.119 4.717 30 40 KJEB CCOc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)c(Br)cc1OCC#N 408859455 XOMILUSIORODJX-XYOKQWHBSA-N 555.237 4.888 30 40 KJEB COCCN1C(=O)/C(=C/c2cc(I)c(OCC(=O)O)c(I)c2)S/C1=N\c1ccc(OC)cc1 408937530 QYQFXJFUQPMTHC-CGZJZCCVSA-N 694.285 4.618 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2cccc(Cl)c2Cl)o1 408958969 XPUISJMONSZZLS-YSIUDXQCSA-N 603.459 4.774 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(OCc2ccccc2)c(I)c1 408959350 ZJPMDJCZYNOEQB-UAIMIGJRSA-N 826.426 4.995 30 40 KJEB CCOC(=O)COc1cc(Br)c(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC 409103145 BAGRLISXGPBITL-PGGKNCGUSA-N 520.258 4.773 30 40 KJEB C=CCOc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1OCC 409239249 PAZUDCZZKARQBZ-DEDYPNTBSA-N 528.403 4.506 30 40 KJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)Nc1cccc(F)c1 409274110 BJWKIILMMJTAQL-UHFFFAOYSA-N 569.387 4.523 30 40 KJEB COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)OC(C)C 409288597 HZPZVYDFTZYGBI-UHFFFAOYSA-N 530.419 4.678 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(O)cc1Br 409314970 UDIFZEOUZWPWFD-UHFFFAOYSA-N 509.198 4.861 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c(I)c1 409318572 WWOZIUYJPLTOPS-UHFFFAOYSA-N 540.199 4.997 30 40 KJEB C=CCOc1c(OCC)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)c1Cl 409401919 ULBVVVCRFSTPSF-ZROIWOOFSA-N 539.766 4.539 30 40 KJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(I)c(OCc2cccc([N+](=O)[O-])c2)c(I)c1 409405629 OXASQWNOLYYQCF-HZVDNRATSA-N 669.213 4.524 30 40 KJEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1O[C@H](C)C(=O)OC 409406122 WGNOTQBRDATXIS-QGZVFWFLSA-N 505.958 4.938 30 40 KJEB COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1OCCC(C)C 8441499 VWLZRFNSTIJXTH-JIPXPUAJSA-N 537.609 4.649 30 40 KJEB O=c1[nH]c(=O)n(-c2ccc(F)cc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccc(Cl)cc1)N2 12429086 JRBZONILACNANY-UHFFFAOYSA-N 506.765 4.511 30 40 KJEB COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@H](NC1=C(Cl)C(=O)c3ccccc3C1=O)CC2 104064970 NJICJHYHWMVIGA-HXUWFJFHSA-N 547.991 4.855 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 106593552 RKDCHDUTPXZHIH-OAHLLOKOSA-N 534.469 4.930 30 40 KJEB CCC[C@@H](C)N1C(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1c(C)n(C)n(-c2ccccc2)c1=O 136019943 PNKDGQRLKZMWGL-CHFBXGIFSA-N 550.641 4.542 30 40 KJEB C#CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1Br 408829359 NREZKEMOUARICW-XOYGFPHKSA-N 630.358 4.644 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCc5ccc(OC)cc5)cc4)c(=O)n32)cc1 408849232 YMVWWYOTSLQYAU-DEDRDRDXSA-N 596.705 4.951 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(N(CC)CC)cc1OCc1ccccc1 408959230 YVPSGHVTTQPXJY-ARZGBXFFSA-N 645.757 4.632 30 40 KJEB C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)ccc1OCc1ccc([N+](=O)[O-])cc1 409031820 BMMXXSUHCZQDIY-CUJVHFRDSA-N 727.792 4.965 30 40 KJEB 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)cc1Cl 409033783 LRITXRWFOOSSET-OSMORFRRSA-N 588.063 4.992 30 40 KJEB C#CCOc1c(I)cc(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)cc1OCC 409055668 CYFVOQICOLCOKQ-UYRXBGFRSA-N 535.359 4.951 30 40 KJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)c1OC(C)C 409276335 PVHIPLNVZDVOFN-UHFFFAOYSA-N 509.198 4.908 30 40 KJEB O=C(COc1ccc(Br)cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O)N1CCOCC1 409294001 MUJQIJIHHFPHNW-UHFFFAOYSA-N 615.406 4.965 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCC)c2)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409364874 NOWPXZDETQLLFU-INIZCTEOSA-N 528.034 4.516 30 40 KJEB COc1ccc(/C=N/OCc2nc3c4c(ncn3n2)Oc2cc(O)ccc2[C@@H]4c2ccccc2)cc1OC 9281752 PIQDKGXXJYAESO-HSGXLUIGSA-N 509.522 4.684 30 40 KJEB COc1ccc(-c2csc(N3N=C(c4ccc([N+](=O)[O-])cc4)/C(=N/Nc4ccc(O)cc4)C3=O)n2)cc1 13894534 JLFVPFYCRQDFJG-NFFVHWSESA-N 514.523 4.652 30 40 KJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2cccc(Br)c2)nc1C 102529560 WBEXCRYFIUJGDD-WOOAAIBNSA-N 557.422 4.944 30 40 KJEB O=C(O)c1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc(Br)cc3)c3ccccc3C2=O)cc1 102629396 AHPZPBLPJONCAN-QOMWVZHYSA-N 511.353 4.518 30 40 KJEB CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@H]1c1cccnc1 103008469 XIPFZPFUHVEWEL-ZRJLEYOISA-N 567.642 4.617 30 40 KJEB CCC/C(NC[C@H](C)N/C(CCC)=C1/C(=O)CC(C)(C)C(C(=O)OC)=C1O)=C1\C(=O)CC(C)(C)C(C(=O)OC)=C1O 103324621 DFYODRCPDKPEOM-MWBDCOHQSA-N 574.715 4.631 30 40 KJEB CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C(C(=O)c5ccccc5)C=CN4[C@H](C(=O)c4ccc(Cl)cc4)[C@@H]3C2=O)cc1 103543752 CDSGCMRIHZXVSV-BPXGVECKSA-N 550.998 4.921 30 40 KJEB N#Cc1ccccc1COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1I 103849703 XXZSEUHBWIPOGL-RGVLZGJSSA-N 567.314 4.547 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 408777694 GFDZATSFBFRSHD-LBLGWMPZSA-N 563.679 4.961 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 408816089 SKWIWGRSKMCOJP-ZYSRDMNZSA-N 603.071 4.749 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCc3ccc(C#N)cc3)c(=O)n2[C@@H]1c1ccccc1Cl 408822054 BAJMRXYREAPBMO-PRLWALMFSA-N 600.096 4.911 30 40 KJEB C=CCc1cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc(OC)c1OCc1ccccc1F 408944889 GZICQUGBWSQLAQ-AZZTWFMMSA-N 662.715 4.662 30 40 KJEB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c(Br)cc1OCc1ccccc1C#N 409203268 VCVCUWUFSNOVOT-LSHDLFTRSA-N 579.382 4.579 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)Nc2ccc(F)cc2)cc1 409279340 IIGBKOUIXLVNQY-UHFFFAOYSA-N 509.335 4.506 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O)cc1Br 409314707 HAHFLZGYNYZWKE-UHFFFAOYSA-N 509.198 4.861 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc([N+](=O)[O-])c1OCC(=O)OCC 1531283022 DLIKUFIBOWJDKP-OPEKNORGSA-N 596.232 4.606 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c2ccc(SC)cc2)C(=O)C[C@@H]1C 1547205961 CXAUIKFJWWWUOT-NXOMYIKZSA-N 762.281 4.912 30 40 KJEB biogenic CC1(C)Cc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C#N)C(C)(C)N1 8881822 DIHGTRNGAMHACC-UHFFFAOYSA-N 500.690 4.596 30 40 KJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccc(O)cc1 9357117 AELAMUPXMNITAQ-ONQGDUAMSA-N 500.595 4.735 30 40 KJEB CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 9370690 PPRWSYKYYVFXNO-OAQYLSRUSA-N 506.580 4.900 30 40 KJEB CC(C)C(=O)OCC(=O)[C@@]12O[C@@H](C3CCCCC3)O[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C 59201335 LUKZNWIVRBCLON-HWCHWIRGSA-N 540.697 4.704 30 40 KJEB COc1ccc(NC(=O)C[C@@H]2S/C(=N/S(=O)(=O)c3ccc(Cl)s3)N(c3ccccc3)C2=O)cc1 100975585 BOXAPZQVIVQUNR-WAVOGARWSA-N 536.056 4.632 30 40 KJEB COc1ccc(CCn2cnc3c(c2=N)[C@H](c2ccc(OC)c(OC)c2)C2=C(CC(C)(C)CC2=O)O3)cc1OC 101116738 XSNBAPYXGDZOHP-AREMUKBSSA-N 545.636 4.807 30 40 KJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)c(C)c3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C 102543292 MLVMVNQMTUOWME-JBCNATCCSA-N 551.577 4.868 30 40 KJEB N#Cc1ccccc1OCC(=O)N1N=C(c2ccc(Br)cc2)C[C@]1(O)C(F)(F)C(F)(F)C(F)(F)F 408564009 UKOIBNXKCZWEIG-SFHVURJKSA-N 568.243 4.858 30 40 KJEB CCOC(=O)c1sc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3C)o2)c(C#N)c1C 408638883 UNFORUBSZIWVKQ-UHFFFAOYSA-N 506.993 4.760 30 40 KJEB C#CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc(Br)cc1OC 408815500 JMUMSCPOGMAOJI-QPWQWLJXSA-N 629.532 4.719 30 40 KJEB COCCN1C2=C(C(=O)CCC2)C(c2cc(Br)c(O)c(Br)c2)C2=C1CCCC2=O 409037700 YKRUHTKDAUVUFW-UHFFFAOYSA-N 525.237 4.977 30 40 KJEB CCOc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc(I)c1OCc1ccccc1C#N 409092012 WVUBGCIISYHVSL-HXJASHHUSA-N 592.411 4.738 30 40 KJEB C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1I 409098214 OSBSEJSLHOEOGC-KMBIYUNPSA-N 799.469 4.895 30 40 KJEB COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1I 409296442 IELJEBQPJJBKHT-CYBMUJFWSA-N 598.235 4.710 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)O)c(Br)c1 1531326303 DXGSEBFDKQNKSA-BHGWPJFGSA-N 537.208 4.610 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCS(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547138711 FRELYUWXPQXAOR-WHFZTEEVSA-N 812.363 4.715 30 40 KJEB biogenic O=C(C[C@@H]1SC(=NS(=O)(=O)c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(Cl)cc1 2032946143 FFCXSZXBVDEEOP-FQEVSTJZSA-N 500.001 4.562 30 40 KJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OCC)c(OC)c3)C2)[C@H]1c1ccc(C)o1 2758735 MCMXLYYWMNHKAQ-NGOKVRLYSA-N 509.599 4.937 30 40 KJEB CCC[C@@H]1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3cc(Br)ccc3Br)c2)NC1=O 6173057 BNPFJTOHLAAJEZ-RSFOSLOZSA-N 575.304 4.701 30 40 KJEB O=C(/C=C/c1ccc2c(c1)OCO2)C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21 8921211 CRZHNKMOFIUKGX-JWIQXXRHSA-N 520.379 4.627 30 40 KJEB COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2cc(C)n(Cc3ccco3)c2C)cc1 12546616 QJECETTZYIZYJW-CVKSISIWSA-N 523.571 4.910 30 40 KJEB COc1ccc(OC)c([C@H]2C(C(=O)Cc3ccccc3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)c1 35164331 UCJIJLAUHGQETE-LJAQVGFWSA-N 526.589 4.944 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C 101277334 RHIQEAYCKVXFNS-AYWGPLOBSA-N 564.616 4.755 30 40 KJEB COc1cc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2Cc2cccnc2)ccc1O 102880594 JXZLEAHISVFCNO-CJJGVWJISA-N 502.567 4.761 30 40 KJEB C#CCn1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21 408988349 QMOYFOQUHNEUGX-LBLGWMPZSA-N 543.648 4.524 30 40 KJEB COC(=O)[C@H](C)Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1I 409279433 HNLDYSDBCFGLCR-INIZCTEOSA-N 559.404 4.871 30 40 KJEB C[C@H](Oc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1[N+](=O)[O-])C(=O)O 409287027 XYEVNIXEVGTTDA-AWEZNQCLSA-N 526.427 4.725 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OC(C)=O)c(OC)c1 409307004 RNIFCEXVUFVHJW-UHFFFAOYSA-N 537.208 4.690 30 40 KJEB CC(C)c1ccc(/C=C2\Oc3c(ccc(O)c3[C@H](CC(=O)O)c3ccc4c(c3)n(C)c(=O)n4C)C2=O)cc1 524729354 POFAXCPUQWXAMV-CWOJIVPFSA-N 512.562 4.929 30 40 KJEB biogenic CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1O[C@H](C)C(=O)OCC 1531256568 OLQGQUXWBRQIHZ-NXYZXBHKSA-N 545.390 4.622 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1OCC(=O)OC(C)C 1531282125 KKHVXMUPDUCMRM-ZXGJNYTGSA-N 545.390 4.793 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCn2c(=O)c(=O)[nH]c3ccccc32)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547138457 LYVLGYSQSVDHAH-PKXRIJHHSA-N 720.200 4.808 30 40 KJEB biogenic CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@H]1c1ccc(OCCOc2ccccc2C)cc1 8905157 AGDBAIHGHXBOLT-UUALVTFQSA-N 518.610 4.809 30 40 KJEB CCOC(=O)c1c(NC(=O)COS(=O)(=O)c2cc(C(C)C)c(OC)cc2C)sc2c1CCCC2 12413864 HPWDOYWXEDSRRC-UHFFFAOYSA-N 509.646 4.588 30 40 KJEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1 101313698 CPXFSYGLYXNZCB-BGJULJLKSA-N 546.601 4.753 30 40 KJEB COc1cc([C@H]2NC(S)=NC(C)=C2C(=O)OC(C)C)cc(I)c1OCc1ccccc1C#N 101357482 WDAFOFGRYVSYKW-OAQYLSRUSA-N 577.444 4.906 30 40 KJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 102524381 XEPCQDLOWQXFNG-MRJHHRETSA-N 506.580 4.962 30 40 KJEB CCOC(=O)COc1c(Br)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OCC 103848367 ZEIZXVWLBWHWOS-WOJGMQOQSA-N 523.380 4.820 30 40 KJEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)Nc2ccc(C)cc2C)=C(C)N=3)cc(OC)c1O 408821909 AHKRDMGGUORRIE-PYCBVSLESA-N 595.721 4.942 30 40 KJEB COc1ccc(S(=O)(=O)N/N=C/c2cc(Br)c(OCc3ccc(C)cc3)c(OC)c2)cc1 408857549 KOOPUSPSPKCAJN-AFUMVMLFSA-N 519.417 4.666 30 40 KJEB O=C(O)CCN1C2=C(C(=O)CCC2)C(c2ccccc2OS(=O)(=O)c2ccc(Cl)cc2)C2=C1CCCC2=O 409073473 NKMIITKNKJBWPA-UHFFFAOYSA-N 556.036 4.996 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OCc1ccc(F)cc1 409075620 SJZXIDDDYXDQLK-YDZHTSKRSA-N 531.496 4.716 30 40 KJEB C=CCOc1c(I)cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc1OCC 409086476 ZSCWZLJLMCOJLB-ATVHPVEESA-N 512.413 4.645 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1ccc2c(c1)OCO2 409283583 RAUFSOASNTVQRV-UHFFFAOYSA-N 506.356 4.911 30 40 KJEB 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)ccc1OCCc1ccc2c(c1)CCO2 524729412 SOVUUFPZXAGZPU-PFPSYVJHSA-N 756.208 4.754 30 40 KJEB biogenic C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(CC)CC)cc1 9312263 LWKJMOFLZXLZHX-MNEKTFPPSA-N 504.627 4.728 30 40 KJEB CNc1nc(N/N=C\c2cc(I)cc(I)c2OCc2ccccc2)ncc1F 44459980 XKMBDEFGMZOZEB-MWYAZZEHSA-N 603.177 4.892 30 40 KJEB Cc1cc(Br)cc(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 101313322 SCXVLXUGVQSGNY-DETQMPMVSA-N 622.607 4.803 30 40 KJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OCC 102882890 IJAUYSUADCYBON-CJJGVWJISA-N 510.631 4.645 30 40 KJEB C#CCn1c(C)c(/C=c2\sc3n(c2=O)[C@@H](c2cccc4ccccc24)C(C(=O)OCC)=C(C)N=3)c2ccccc21 103599559 RALPNGMNNIQUAI-DDBFQISPSA-N 545.664 4.848 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@H]1c1ccc(SC)cc1 408777125 VRQSDHFADVUJKI-LMKKRCETSA-N 567.692 4.560 30 40 KJEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)cc(I)cc1OC 408826843 KZMWUTRLIDKKAF-VZIOXZNFSA-N 650.922 4.630 30 40 KJEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(Br)cc1OCc1ccc(C(=O)O)cc1 408910853 LNDPPXCCHQBHGA-GATIEOLUSA-N 515.320 4.874 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2cccc(F)c2)c(Br)c1 408945121 HGCOTRSAUUSPEK-RMTYXQARSA-N 671.520 4.688 30 40 KJEB O=[N+]([O-])c1ccc(Oc2ccc(/C=N\Nc3nc(=Nc4ccccc4)nc(N4CCCCC4)[nH]3)cc2)nc1 409198100 XAJSAUKIUADLIC-QRQIAZFYSA-N 511.546 4.569 30 40 KJEB C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1Br 409238158 CNZVCEOLYVHPCB-WOJGMQOQSA-N 505.777 4.790 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OC)c([N+](=O)[O-])c1 409317032 NNVBHVXXACFPOY-UHFFFAOYSA-N 503.353 4.699 30 40 KJEB CO[C@@H]1C=CO[C@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=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 1085194864 ATEBXHFBFRCZMA-CAFOCJHXSA-N 847.019 4.616 30 40 KJEB COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/Nc2nc(Nc3cc(C)ccc3C)nc(N3CCOCC3)n2)o1 6244719 AAUIKVVDQJREAC-LQKURTRISA-N 544.572 4.691 30 40 KJEB CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(CC)CC)c1 9313122 PWWDXOKKJHDOQK-MNEKTFPPSA-N 506.643 4.952 30 40 KJEB COc1cccc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(CCc3ccccc3)C(C)=C2C(=O)c2ccccc2)c1 12402705 YOPGIUTXTLPMSJ-NDEPHWFRSA-N 522.523 4.968 30 40 KJEB COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccc(OC)cc3)/C(=N/c3ccc(F)cc3)S2)cc1 13552611 YJYMGHCVYZJIHE-JVEWKGNHSA-N 521.570 4.781 30 40 KJEB CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 32502637 VLEBOKMDBKRGRL-IOQZQKTPSA-N 525.740 4.937 30 40 KJEB Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(C(F)(F)F)ccc2Cl)cc1 32506263 BRASCGZAUDFIOZ-UNNKNQQXSA-N 502.967 4.511 30 40 KJEB 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]1c1ccc(F)cc1 100158256 UHYGBMUGGGGZKM-RMUDUWAUSA-N 592.570 4.860 30 40 KJEB COc1cc([C@H](c2c(C)nn(-c3ccccc3)c2O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OCC#N 101602280 LUCBOBBTJFVJDV-NDEPHWFRSA-N 521.577 4.765 30 40 KJEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1OCC 103518442 HUFPYTXLTSLDTA-IAOUMNOZSA-N 562.688 4.549 30 40 KJEB C#CCOc1c(I)cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1I 408798661 WIWHBMZMUWSKLR-ANVDJJBOSA-N 644.228 4.840 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(OC)c1 408945823 HUKYWFNKLZMTOV-IHCYBTJTSA-N 759.523 4.587 30 40 KJEB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cc(I)cc(OC)c3OCc3ccc(C#N)cc3)c2=O)=N1 409030298 FFBZOLPYTOJYMO-JBDHCHCMSA-N 691.547 4.862 30 40 KJEB C#CCOc1c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OCC)c3)C2=O)cc(Br)cc1OC 409154466 OOUVSKLUDIIHGP-KEBDBYFISA-N 607.866 4.975 30 40 KJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1O[C@H](C)C(=O)O 409277225 BDSBEXWRBCAWGW-SECBINFHSA-N 573.625 4.626 30 40 KJEB O=C(COc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-])N1CCOCC1 409308107 WFSLZPIYZWAZFV-UHFFFAOYSA-N 632.427 4.600 30 40 KJEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 409351733 YPWXBZVOJGWBMS-UHFFFAOYSA-N 529.734 4.887 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)O 1531325479 RAJBTYQAKNFESY-PTGPUUDJSA-N 537.754 4.580 30 40 KJEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC(=O)N1CCOCC1 1531385109 PXHITQQLJWBKNI-WCMJOSRZSA-N 611.880 4.608 30 40 KJEB CCN(CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(=O)(=O)c1cc(F)ccc1OC 20016031 HCICPOSZYYVXJG-UHFFFAOYSA-N 502.408 4.521 30 40 KJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1coc2ccccc2c1=O 20169222 VROXCIDNYJCAJH-CRICUBBOSA-N 505.592 4.796 30 40 KJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Br)cc2)cc1C 24081284 GWHSWTMFGWLGLM-QFIPXVFZSA-N 501.421 4.686 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C 33619129 VMVJZTAJAJGILH-XMMPIXPASA-N 507.660 4.947 30 40 KJEB CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(OCC(=O)Nc3c(C)cc(C)cc3C)c(OC)c2)nc1 97980942 JOGQZOJMGLGHAG-OKCVXOCRSA-N 553.685 4.509 30 40 KJEB O=C(O)[C@@H](CCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 98001575 GAXUGMHTNWWJPM-RXMQYKEDSA-N 638.246 4.779 30 40 KJEB N#C/C(C(=O)Nc1ccc(Cl)cc1)=c1/s/c(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)n1-c1ccccc1 100989038 PDQYSWDMZITXED-MJHDJXAISA-N 568.998 4.862 30 40 KJEB C=CCc1ccccc1OCCOc1c(OC)cc(/C=C2/C(=N)N3C(SC)=NSC3=NC2=O)cc1OC 101348221 JSWSJPLJCJOCFW-ITFAFNGDSA-N 538.651 4.830 30 40 KJEB CN(C)S(=O)(=O)c1cccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3)C(=O)N2CCC2=CCCCC2)c1 102962544 NNRDGXQEJWCZDU-MLNTVTBVSA-N 540.711 4.788 30 40 KJEB COc1cc(/C(C)=N/Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])cc(OC)c1OC 102983159 GGZVVNGLNLUMEE-AFUMVMLFSA-N 534.978 4.911 30 40 KJEB COC(=O)C(C(=O)CSc1nnc(-c2cccc(OC)c2)n1-c1ccc(C)cc1)=C1Nc2ccccc2N1 103071322 NCCMFWUGVXDWQP-UHFFFAOYSA-N 527.606 4.835 30 40 KJEB O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@@H]3[C@@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1 229598182 BYNUOZWWDPQLIV-RSYZFUPGSA-N 571.402 4.966 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccc(I)cc3)c(I)c2)C(=O)NC1=S 408902056 FAECPCMYLFCNPN-OVCLIPMQSA-N 756.141 4.892 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(OCc2ccc(F)cc2)c(OC)c1 408957701 UDUOPXOTJXKUCC-DEESYGRUSA-N 748.546 4.538 30 40 KJEB C=CCOc1c(I)cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc1I 409084627 XRQPTWCKANVAMB-WJDWOHSUSA-N 594.256 4.851 30 40 KJEB 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(Cl)cc1 409088987 LHXMCWVDQAEWCD-VLFQBEFPSA-N 588.829 4.919 30 40 KJEB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)c(Cl)c3)C2=O)ccc1OCC#N 409193879 GUDCGPMLHRIRRR-NVMNQCDNSA-N 536.791 4.688 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)Nc2cccc(F)c2)c1 409281261 KSOJEPVXRVNGHI-UHFFFAOYSA-N 509.335 4.506 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@@H](C)C(=O)O)c(Cl)c1 409289896 PPVNHEHKXIHORS-JTQLQIEISA-N 513.175 4.762 30 40 KJEB COc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)O 409290582 MJWAFXKTVYZNJL-UHFFFAOYSA-N 593.346 4.835 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 409324439 SWIJTRRUCMJILL-CVEARBPZSA-N 560.445 4.902 30 40 KJEB COC(=O)[C@H](C)Oc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 409327445 UCXULNUZCQXOSK-HNNXBMFYSA-N 557.401 4.937 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409343894 IFMCCIVGJXNAPW-HSZRJFAPSA-N 522.631 4.847 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc(Br)cc1C 409364733 YKVYEMXYVZNZAA-UHFFFAOYSA-N 514.449 4.504 30 40 KJEB COc1cc2c(cc1[C@H]1C3=C(CC(C)(C)CC3=O)N=C3N=C(SC)NN31)[C@@H](C)CC(C)(C)N2C(C)=O 1740816603 MZURXMLXABBANA-PSLXWICFSA-N 509.676 4.927 30 40 KJEB COC(=O)[C@@](O)(c1ccc(NC(NC(=O)c2ccc(C)cc2)(C(F)(F)F)C(F)(F)F)c(C)c1)C(F)(F)F 2272523 APDXFMDWLBPKTM-SFHVURJKSA-N 546.386 4.889 30 40 KJEB Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CC/N=C(/c1ccccc1)C1C(=O)N(C)C(=O)N(C)C1=O 8695139 URNGNXKPHQNZEK-BLCKFSMSSA-N 522.605 4.754 30 40 KJEB Cc1ccc(S(=O)(=O)N/N=C2C(=N/NS(=O)(=O)c3ccc(C)cc3)/C3c4ccccc4C/2c2ccccc23)cc1 18100331 MGOVAXUZFOMFRS-JWTBXLROSA-N 570.696 4.563 30 40 KJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(OCCC(C)C)c1 20331972 NZRWCGWXLCVHQJ-HHHXNRCGSA-N 522.642 4.803 30 40 KJEB Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccco4)c4c(c3C#N)CC(C)(C)SC4)CC2)cc1 20840186 MNXOVZDRKPIYKV-UHFFFAOYSA-N 508.669 4.601 30 40 KJEB O=C(CN1C(=O)S/C(=C\C(O)=N\c2ccc([N+](=O)[O-])cc2)C1=O)Sc1nc2ccccc2s1 36633811 KQHSKYZXSJKHDA-DHDCSXOGSA-N 500.539 4.691 30 40 KJEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 97947482 FHHVZHGCEBFWDN-JBVGNYNVSA-N 676.751 4.760 30 40 KJEB COc1ccc(CCN2C(=O)[C@H](CC(=O)Nc3ccc(C(=O)O)cc3)S/C2=N\c2ccccc2F)cc1OC 97960381 UNWJGCJLQHDMEA-UCSRTCPSSA-N 551.596 4.744 30 40 KJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cc(Br)c(O)c(OC)c1 97967117 NCUAZWGHHQXGPV-GYCJOSAFSA-N 573.484 4.797 30 40 KJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC 102550793 YIBYNJNKZQFUDJ-DFXXOVSGSA-N 530.621 4.575 30 40 KJEB 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](Cc1ccccc1)C(=O)O 150344900 IDSULYHNJGZXKY-FDFNKLRWSA-N 706.877 4.631 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccc(C#N)cc3)c(=O)n2[C@H]1c1ccc(OCC)cc1 408824342 IBQSUXYZDMQKBA-JLKMOJGBSA-N 579.678 4.648 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1c(C)n(Cc2ccccc2)c2ccccc12 408956346 RFQGNIWCDHDGMY-FCBIFXJOSA-N 611.699 4.519 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)O)c(OCC)c1 409332784 MIJHBXJMNUFVIM-UHFFFAOYSA-N 522.783 4.509 30 40 KJEB CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Br)c1OCc1ccccc1C#N 409404545 DPYJFDAXAXUREK-MTJSOVHGSA-N 518.367 4.760 30 40 KJEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1OCc1ccccc1F 409409231 UPKLXJVZSXYXHI-BIPCEHGGSA-N 533.781 4.970 30 40 KJEB COc1ccc2occ([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccc(OC)c(OC)c3)C5=O)c(=O)c2c1 604404303 BUMDKTOURRSFEI-BRAJCTNISA-N 526.497 4.876 30 40 KJEB biogenic COc1cc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(C3CCCCCC3)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC 1875647 JVMHESGWGMDHJV-HHHXNRCGSA-N 552.590 4.952 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@@H]2c2ccccc2OC)nc1C 9018996 PDVSCLPDFZFRML-NRFANRHFSA-N 522.579 4.737 30 40 KJEB CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 32502661 SIFKVZLQKFVFSG-IOQZQKTPSA-N 525.740 4.793 30 40 KJEB C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c(C)cccc43)[C@@]23C(=O)Nc2ccccc23)c1 70699387 BRCCUTUVELOBDM-BANVDVKSSA-N 519.601 4.574 30 40 KJEB biogenic C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1OC 100320957 RZVXDQNSRZGZLD-OQLLNIDSSA-N 552.244 4.616 30 40 KJEB CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](CC(=O)O)C(=O)O)C2=O)cc1OC 101015047 BUIXKZJJJUVVIA-GUTWODCUSA-N 509.646 4.952 30 40 KJEB COc1cc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc([N+](=O)[O-])c1O 102050774 WSVOPHVIVLYTPP-FPTDNZKUSA-N 530.562 4.808 30 40 KJEB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3[C@H]3C=C(C(=O)c4ccccc4)C=CN23)cc1Br 102450564 QZLALYKOECLRPC-WSEBHVOGSA-N 601.428 4.975 30 40 KJEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)o1 102549168 ZGNLOWYYCFFFFQ-TXTDGAROSA-N 530.621 4.619 30 40 KJEB CCOc1ccccc1-n1c(=O)/c(=C\c2ccc(NC(C)=O)cc2)s/c1=C(/C#N)C(=O)Nc1cc(Cl)cc(Cl)c1 102963223 CKYGVVANJHROKO-SKPNWLIISA-N 593.492 4.705 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1ccc(C)c(C)c1 107675018 CWHOZGWLBMATIK-UHFFFAOYSA-N 514.449 4.504 30 40 KJEB CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=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 306120983 ATEBXHFBFRCZMA-KRDCZOEQSA-N 847.019 4.616 30 40 KJEB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(Br)c1OCc1ccccc1C#N 408552352 RVRNVMMTSIEKSH-LPYMAVHISA-N 570.465 4.957 30 40 KJEB C#CCOc1c(Br)cc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)cc2)cc1OC 408565302 BQKIOCAUBZUGMP-FQEVSTJZSA-N 517.405 4.777 30 40 KJEB CCOC(=O)COc1cc(Br)c(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc1OC 408762230 JUEMMWYPUKSZAO-JAIQZWGSSA-N 519.417 4.854 30 40 KJEB COc1cc(/C=N/NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc(Br)c1OCc1ccc(Cl)cc1 408830396 ROVXIXLUYITRRZ-WYMPLXKRSA-N 554.806 4.911 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2cc(Cl)ccc2Cl)o1 408954950 PVPLGPFGNDTQIG-CECCWNFLSA-N 603.459 4.774 30 40 KJEB COc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)ccc1OCC(=O)Nc1ccccc1C 409007257 NHFOIPYCGKPGKG-IPPBACCNSA-N 502.596 4.554 30 40 KJEB C=CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1Cl 409040205 SNZFTUXIPANKLG-PZHBDVNGSA-N 529.445 4.670 30 40 KJEB CC(=O)Oc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 409289258 FKKCEFBLOPKSOB-UHFFFAOYSA-N 513.348 4.922 30 40 KJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)cc(Br)c1OCc1ccc2c(c1)OCO2 409405566 HXDDJYMXUIIHOT-MFRYECHYSA-N 529.774 4.551 30 40 KJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)c(Cl)c2)c(C)c1 8836189 MHOLQNDDYHTWHH-QHCPKHFHSA-N 519.425 4.611 30 40 KJEB COc1ccccc1NC(=O)CSc1nnc2c3c(c(C#N)c(Nc4ccccc4)n12)CC(C)(C)OC3 9451475 CQKPIZXUUPRNHY-UHFFFAOYSA-N 514.611 4.935 30 40 KJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(CCCN4CCOCC4)Cc4cccc(OC)c4OC)[C@@H]3C[C@H]12 36507499 VPSXFBMPWJDTHT-GQINNTFPSA-N 526.718 4.542 30 40 KJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(Br)cc2)nc1C 53306214 SFJDFDGCOVKUFM-HNNXBMFYSA-N 519.398 4.845 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(OC)c(OC)c4)[C@@H]3c3ccc(O)c(OC)c3)c2c1 59090432 GZBNQYLTHRCLEQ-NDEPHWFRSA-N 558.587 4.729 30 40 KJEB COc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(OC)c1OC 97939616 VIKNSJMYTVRLNG-CMPWMSKVSA-N 539.650 4.858 30 40 KJEB CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3cccs3)C2)[C@@H]1c1cccnc1 100171884 NHHJQWSBYPECPF-QDSKXPNFSA-N 543.645 4.670 30 40 KJEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)ccc1OCc1ccccc1 102893226 RYNKERAJEVSOTL-VEZPTTSMSA-N 572.658 4.809 30 40 KJEB C[n+]1c(-c2ccc(/C=N\Nc3ccnc(N/N=C/c4ccc(-c5cn6ccccc6[n+]5C)cc4)n3)cc2)cn2ccccc21 104242532 BENLPZDVYYNNSX-YKWSZBMWSA-N 578.684 4.857 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3cccc(C)c3)c(Br)c2)C(=O)NC1=S 408901754 BUYTYPKGYYMELI-CXUHLZMHSA-N 550.272 4.912 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@H]1c1cccc(OC)c1OCC 408906801 KOYKMYPDGRSMGD-NBQDTTAVSA-N 639.730 4.665 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1 408911863 ORPLNVWNGUJVIJ-ZVHZXABRSA-N 544.535 4.897 30 40 KJEB C=CCOc1c(Br)cc(Br)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC)c(OCC)c1)C(C(=O)OC)=CN=2 408951733 UXKWJBGRZRITRM-NXAROGRYSA-N 678.399 4.905 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4sc(C)c(C)c4C#N)c3C)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1 409062346 SICGDIQOZFTCAS-WQNUKSJVSA-N 646.791 4.782 30 40 KJEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)C1=O 409077818 GWXNZZPDSBLRJS-MOSHPQCFSA-N 501.988 4.885 30 40 KJEB CC(C)OC(=O)COc1ccccc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409280549 KMYHTNAOBHUWHZ-UHFFFAOYSA-N 500.393 4.669 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)OCC)c(Cl)c1 409310255 STYTWAQFOKFRFT-AWEZNQCLSA-N 520.811 4.978 30 40 KJEB CNCc1cc(C)nc(SC2=NC(C)=C(C(=O)Nc3ccccc3)[C@@H](c3ccc(OC)cc3OC)N2)c1C#N 409336696 PKFAMTWSFNOKPK-AREMUKBSSA-N 542.665 4.704 30 40 KJEB 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)ccc2nc1N1CCOCC1 524729436 TXGZIBPRGOXINE-BSRFDTPUSA-N 667.111 4.832 30 40 KJEB biogenic CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(OCC#N)c(OC)c1 1531215007 NSJFVOFOKRTWPK-BRJLIKDPSA-N 581.208 4.509 30 40 KJEB C=CCn1c(CNS(=O)(=O)c2ccc(Cl)cc2)nnc1SCc1ccc(Br)cc1 1388379 GRTDRIBXPSQQSG-UHFFFAOYSA-N 513.870 4.651 30 40 KJEB N#Cc1c(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2C[C@H]2CCCO2)sc2c1CCCC2 8446266 MNLNMPDSPBFLQK-GOSISDBHSA-N 526.663 4.751 30 40 KJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OCCOc3ccccc3C)cc2)o1 9241124 ZWHHMYQAYGVYQP-UUALVTFQSA-N 518.610 4.728 30 40 KJEB CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 9357601 INQHELNQOQQRDJ-OAQYLSRUSA-N 506.580 4.900 30 40 KJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4cccc(OC)c4o3)[C@@H]2c2cccs2)nc1C 16741835 VLYPUJJKNAOQNQ-KRWDZBQOSA-N 510.549 4.837 30 40 KJEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)cc1Cl)c1ccc(Br)cc1 53307394 RMFYKJXMZYEEIO-FQEVSTJZSA-N 540.241 4.666 30 40 KJEB COC(=O)[C@H](Cc1ccccc1)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 70692193 XOXKKMSFKNJTJO-VAARWLFVSA-N 564.723 4.542 30 40 KJEB C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(C)cc43)[C@@]23C(=O)Nc2ccccc23)c1 70699656 WRGFPLVBLFARJT-NFLLHDQJSA-N 519.601 4.574 30 40 KJEB biogenic COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)cc(Br)c1O 97968187 NUZKTGYZOWHRPP-LFVRLGFBSA-N 551.393 4.660 30 40 KJEB CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/N=C/c3c(-c4ccccc4)[nH]c4ccccc34)NC2=O)cc1 100879301 JJSKBBIPNLQVNV-UJEJHLKSSA-N 539.617 4.962 30 40 KJEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cc(OC)c(OC)cc1Br 102556608 RQRSEQSVLVMJDF-UOCGYEETSA-N 501.377 4.697 30 40 KJEB COc1cc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc(OC)c1OC 102883146 LXCDNPYTTOPJOZ-MRJHHRETSA-N 506.536 4.850 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(OCc5ccccc5C#N)c(I)c4)c(=O)n32)cc1OCC 408940512 UVEOLHYTNCPQGK-FZGKPRDBSA-N 721.573 4.871 30 40 KJEB COC(=O)C1=C(C)N=c2s/c(=C\c3cn(Cc4ccccc4C#N)c4ccccc34)c(=O)n2[C@H]1c1cc(Cl)ccc1OC 408947490 QFHYUQVJJXVGBR-IIMDPYCFSA-N 609.107 4.945 30 40 KJEB C#CCOc1c(I)cc(/C=C2/SC(=Nc3ccc(OCC)cc3)NC2=O)cc1OC 408952151 KNFPKOISTJOLFT-CPNJWEJPSA-N 534.375 4.602 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)ccc1OCc1ccc(F)cc1 408955821 QVWJAMVYFAMVIS-RMTYXQARSA-N 671.520 4.688 30 40 KJEB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OCCCC)c3)C2=O)cc1OC 409152821 GJMCODWHRWGMNV-UCQKPKSFSA-N 557.024 4.993 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OCC 409274027 TYXPSMRPARLAMK-MOSHPQCFSA-N 545.411 4.543 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC(=O)OC 409323115 NHVUPRBMAMWZEP-LBPRGKRZSA-N 596.232 4.777 30 40 KJEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(Br)c4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1 2665625 NYZOLLYGAIFTJO-SJJVXOANSA-N 591.483 4.996 30 40 KJEB O=C1N/C(=N\N=C\c2cc(Br)ccc2O)S[C@H]1Cc1cc(C(F)(F)F)ccc1Cl 9272351 NBOYXRAPZAWGAU-IVAGEXIMSA-N 506.731 4.991 30 40 KJEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(Br)cc2)s1 9330021 HPCBNQSDSXBESV-NSPYISDASA-N 512.385 4.715 30 40 KJEB CC1=C(C(=O)c2ccccc2)[C@](NC(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N1C[C@H]1CCCO1 12402690 VAMPVVQKFHIBHU-NTKDMRAZSA-N 506.908 4.549 30 40 KJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 20231404 IJBZWSKRAIMYLO-QFIPXVFZSA-N 501.967 4.567 30 40 KJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(Br)c1 53339332 YBRZPAAZPIVOGP-HSZRJFAPSA-N 529.431 4.531 30 40 KJEB COc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c(OC)c1OC 59844948 QVPGNMYQGTVHAB-RPPIVITFSA-N 539.650 4.858 30 40 KJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(O)cc3)sc2c1 102664072 IZCCMLPLOAGQCG-KNZGKXHUSA-N 514.559 4.960 30 40 KJEB C=C1CC[C@@H]2OC(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1CC[C@]1(O)[C@H](C)CC[C@@H]2OC(C)(C)[C@H](O)[C@H](O)C[C@@]21C 253398406 HDZSDUJHOJLNPT-VYGZSMBOSA-N 508.740 4.514 30 40 KJEB biogenic,in-vitro COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2 408727738 RRPDSKBBUPBKIA-ZCTHSVRISA-N 545.688 4.648 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccc(C)cc3)c(I)c2)C(=O)NC1=S 408901706 AOXCSGWCDPBVSB-CXUHLZMHSA-N 644.272 4.596 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC(=O)N2CCOCC2)c2ccccc12 409310937 DGAICUQYJDWNQI-UHFFFAOYSA-N 564.484 4.506 30 40 KJEB COc1cc(/C=N\N2C(=O)CSC2=S)cc(Br)c1OCc1ccc(Br)cc1 409343652 FMWFBVGFVJERDG-WNFQYIGGSA-N 530.263 4.993 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)N[C@@H](C)c1ccccc1 409365313 ZCCZAOXPXSELOB-HNNXBMFYSA-N 504.443 4.670 30 40 KJEB 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(Oc2ncccn2)c1 604404167 KJNPOHKPJHKRDX-RRIMZTJBSA-N 618.042 4.950 30 40 KJEB biogenic Cc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1ccc(OCC(=O)N2CCOCC2)cc1 1531385404 UPOSVHKWNZOKDA-KEIPNQJHSA-N 561.642 4.591 30 40 KJEB CCOc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3)CC(=O)N2Cc2ccc3c(c2)OCO3)cc1 9076279 GDGQXTQKWDMPFZ-MLNTVTBVSA-N 503.580 4.975 30 40 KJEB COc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)c(OC)c1OC 59596029 YXVGCXQYHHTGPS-NJVGLYJLSA-N 551.611 4.935 30 40 KJEB COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(CCc3ccc(OC)c(OC)c3)/C(=N/c3ccccc3F)S2)cc1 100142507 OSEHJDLLCQXZBW-CALDVZBHSA-N 565.623 4.833 30 40 KJEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 102368597 QBRKXJHOBHDVMN-CZNAVJSXSA-N 506.643 4.525 30 40 KJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCCCC(=O)O)cc1 102650734 IUMRIIKBMYOSGP-JBCNATCCSA-N 502.361 4.524 30 40 KJEB COc1cc(/C=N\Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1OCc1ccc([N+](=O)[O-])cc1 103317411 MROLUQNWGGTXLZ-CEUNXORHSA-N 546.632 4.794 30 40 KJEB COc1ccc(/C=C2/C[C@H](C)C/C(=C\c3ccc(OC)c(CN4CCOCC4)c3)C2=O)cc1CN1CCOCC1 245238676 YLYLEEIAFALBAA-DTGRMBPXSA-N 546.708 4.834 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 408596981 XGMOOZJVQFOVEK-QHCPKHFHSA-N 511.623 4.778 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(Oc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])c(OC)c4)c(=O)n32)cc1 408844821 FJMAXDTZHNXIFV-SJXDCSIJSA-N 672.672 4.980 30 40 KJEB CCOCCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)OCC)c(OC)c2)S/C1=N/c1ccccc1 408928491 AJWASQUGOTUITN-QMZRYEGNSA-N 519.019 4.931 30 40 KJEB COc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OCc1ccccc1C#N 409291569 QFNZXZGPNMHSBJ-UHFFFAOYSA-N 503.356 4.809 30 40 KJEB Cc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1 409401777 CCFTXGXACKUMNZ-UHFFFAOYSA-N 506.518 4.750 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(O[C@@H](C)C(=O)OCC)c1 1531275446 NPXKCFARRAIHQJ-WBILBPDKSA-N 500.393 4.714 30 40 KJEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4Cl)o3)c(=O)n2[C@@H]1c1ccccc1 1833965 RKCIYZKPPOOHSL-QKSFETHESA-N 517.006 4.878 30 40 KJEB CC(C)(C)OC(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O 82186749 YWQHQTHSSVXTEK-AJQTZOPKSA-N 730.815 4.890 30 40 KJEB CCOCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCC(Cc3ccccc3)CC2)SC1=S 100902207 NVOYGZSYYCKWSL-BWAHOGKJSA-N 550.750 4.652 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(OC)cc2)nc1C 102510770 MCZNVKKAQJDUOM-MRJHHRETSA-N 522.579 4.580 30 40 KJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 102538184 KCYVFXGCBFHELF-HOGKFDNTSA-N 517.519 4.848 30 40 KJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 102858826 DBHZVICHQZXVPF-JBCNATCCSA-N 522.579 4.580 30 40 KJEB CCOc1ccc(Br)cc1/C=c1/s/c(=C(\C#N)C(=O)Nc2ccccc2Cl)n(-c2ccccc2)c1=O 102973800 GEUIWUIWHYISIT-SXEGHDIESA-N 580.891 4.855 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C 108117025 CVJDUXBCMNAJKZ-JOCHJYFZSA-N 514.051 4.984 30 40 KJEB C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 223095976 QCEYYPBGICCHIZ-SSEXGKCCSA-N 594.177 4.999 30 40 KJEB C=CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)NCCc1ccc(OC)c(OC)c1 408561038 WEFSOZHIBZZBMA-UHFFFAOYSA-N 502.640 4.676 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccc(C#N)cc3)c(=O)n2[C@@H]1c1ccc(C)cc1 408826430 JHUAEGNRZVTMSB-USDTVRPUSA-N 549.652 4.557 30 40 KJEB CCOc1cc(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 408881617 LIZXESAYGOFUMK-KNNWPQOTSA-N 521.411 4.814 30 40 KJEB C[C@H](Oc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O)C(=O)O 409306411 PCHULPNWIVKXEU-AWEZNQCLSA-N 526.427 4.725 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC(=O)OC(C)C 409315777 JVEGYBYXMWIQKU-UHFFFAOYSA-N 610.259 4.995 30 40 KJEB NC(=O)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1Br 409320932 DMQLOCQCHKBUDN-UHFFFAOYSA-N 562.262 4.716 30 40 KJEB COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)n2C)cc1 409348003 OEXWNSFGCXUTRF-KRWDZBQOSA-N 552.726 4.569 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409348634 RLOQEIBHPLVIPX-MRXNPFEDSA-N 514.449 4.757 30 40 KJEB CCCCCn1/c(=N/C(=O)c2cc(OCC)c(OCC)c(OCC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 1876086 UMWYLUIFQLZUDY-CDSHQWRTSA-N 557.651 4.957 30 40 KJEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(COc5ccccc5OC)nc4c32)cc1OC 2431156 HASXXDHKJZPNHQ-RUZDIDTESA-N 542.592 4.897 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@@H]1c1sccc1C 8416370 AITRTEHROQZDSF-IHLLOCCUSA-N 509.624 4.779 30 40 KJEB CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC 8441635 HFFOWKZQODIJPB-IDISGSTGSA-N 537.609 4.793 30 40 KJEB COc1ccc(CCN2C(=O)[C@H](CC(=O)Nc3ccc(C(=O)O)cc3)S/C2=N\c2ccc(F)cc2)cc1 9851227 JXUMDFFZLJVOKH-DQHMDIJASA-N 521.570 4.736 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OC)C2=C(N=3)c3ccccc3CC2)cc1 40033081 HVVSJBHNDZHHHY-ZIRCPPMYSA-N 506.627 4.892 30 40 KJEB Cc1cc(Cl)ccc1NC(=O)C[C@H]1S/C(=N/c2ccc(I)cc2)N(C)C1=O 101650135 WUDTZUADLPBSIZ-UFIXSJTLSA-N 513.788 4.843 30 40 KJEB CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1OCC 102625839 HQDKHAUDTKGVHL-ZLYDLHQSSA-N 522.642 4.571 30 40 KJEB C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCCOc2ccc(CCC)cc2)S1(=O)=O 224573116 VIZBLLJKRBJYEA-UHFFFAOYSA-N 502.636 4.930 30 40 KJEB NC(=O)C(=NNc1c(Br)cc(Br)cc1Br)c1nc2ccccc2s1 368147610 RNZWDLTVVJAKLT-UHFFFAOYSA-N 533.043 4.885 30 40 KJEB C=CCOc1c(I)cc(I)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OCC)cc1)C(C(=O)OCC)=C(C)N=2 408821385 GXJJNCYDEZWHRS-IGSWSUAKSA-N 756.400 4.971 30 40 KJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1O[C@@H](C)C(=O)O 409274216 CAPLGSYCIDRXTJ-LBPRGKRZSA-N 537.208 4.779 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC#N)c(OC)c1 409333978 QAHVJSJOUYUPRI-UHFFFAOYSA-N 503.784 4.948 30 40 KJEB CCOc1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1O[C@@H](C)C(=O)OC 1531311946 JHBJDGDAMSUDFV-XRCCGLOXSA-N 530.419 4.894 30 40 KJEB Cc1ccc(Nc2c(C#N)c3c(c4nnc(SCC(=O)NCc5ccccc5)n24)COC(C)(C)C3)cc1 9450406 SROLZARIMOIBEF-UHFFFAOYSA-N 512.639 4.913 30 40 KJEB CCC[C@@H](C)N1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N\c1ccccc1[N+](=O)[O-] 12650449 QPDNEINGZGYREL-IAPHPCDNSA-N 515.548 4.661 30 40 KJEB Cc1ccccc1OCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C)C)cc1 20192459 VWEDJNIICJPYOE-HHHXNRCGSA-N 500.595 4.593 30 40 KJEB CCCCCCCCn1c(=N)c(C(=O)NCCc2ccc(OC)c(OC)c2)cc2c(=O)n3cccc(C)c3nc21 101092291 RPIAUQZVZOQJBC-UHFFFAOYSA-N 545.684 4.787 30 40 KJEB COc1ccc(-c2csc(N3N=C(c4ccc([N+](=O)[O-])cc4)/C(=N/Nc4ccc(C#N)cc4)C3=O)n2)cc1 101469801 VMCASHPLVKIMBY-KRUMMXJUSA-N 523.534 4.818 30 40 KJEB Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cnn1-c1ccccc1 102496422 ZYUCYDPCRSRNMG-CZNAVJSXSA-N 500.643 4.852 30 40 KJEB C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c1 103030831 UEQDYNBCAWJQNB-UHFFFAOYSA-N 592.120 4.995 30 40 KJEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1I 408759463 FMCMMYQTUZWBNX-XNTDXEJSSA-N 567.177 4.593 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCc2cccc(C)c2)c(OC)c1 408939562 BKDCTAFTRRENNM-IUXVCIAQSA-N 697.583 4.866 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCC#N)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408944820 VQTRNWWWBHNGFB-OCEWKHMESA-N 640.556 4.649 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(C)n(-c2ccc(I)c(C)c2)c1C 408947422 JFLIRFLMLLUMTJ-NJDCTWPSSA-N 701.562 4.528 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Cl)cc(Cl)c1OCc1ccc(C#N)cc1 408951251 MXXYKSMHXNWEHG-DHLXDNGTSA-N 668.534 4.965 30 40 KJEB COC(=O)COc1c(I)cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1I 408963234 YEAYKSFLEJHIGX-CXUHLZMHSA-N 634.233 4.648 30 40 KJEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1 409095164 HCTLAUAYPFSSFY-QPJBPQEWSA-N 557.075 4.889 30 40 KJEB 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COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@H]3c3ccc(F)cc3)sc2c1 102667167 SYZOCFFMIKXFHN-ZHHPLPSFSA-N 518.522 4.842 30 40 KJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 102706357 YQMWBEIOSRMEQR-CZNAVJSXSA-N 516.550 4.940 30 40 KJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@H]3c3cccc(O)c3)cc2)c1 102709816 ZFHKPUNWEUHUCP-ONQGDUAMSA-N 500.595 4.653 30 40 KJEB COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)ccc1OCCC(C)C 102895475 XQZCCTGJEMAZGJ-DFXXOVSGSA-N 561.635 4.600 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl 112264018 YZDXIWHTNIOVKM-CYBMUJFWSA-N 535.413 4.901 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(I)c(O)c(OCC)c1 408841354 GLPFONJPIAEZLZ-IBGZPJMESA-N 531.346 4.527 30 40 KJEB C=CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2 408928051 VHGTXODMPOMJPC-SJJVXOANSA-N 613.530 4.533 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(OCc2ccc(C)cc2)c(OC)c1 408943048 FBJHKBIQQUXQLX-KOMPRGEESA-N 744.583 4.708 30 40 KJEB 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)c1OCC 409037882 UNEXJKZCLIZBBE-PKYOQBLNSA-N 606.741 4.730 30 40 KJEB COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(I)c1OCC(=O)Nc1ccccc1 409040275 GEMCFWKIFBVTQQ-ZMOGYAJESA-N 531.306 4.976 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(OCC)c1OCc1ccccc1F 409069508 VVXQECQPUYMVBD-HZHRSRAPSA-N 516.525 4.904 30 40 KJEB COc1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)c(Br)cc1OCC(=O)O 409243056 VADASOOXPUEIMK-REZTVBANSA-N 511.781 4.775 30 40 KJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)Nc1ccc(C)cc1 409291968 ZAZBHQPVJFQWSA-UHFFFAOYSA-N 565.424 4.693 30 40 KJEB O=C(COc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-])N1CCOCC1 409322988 YYTSWYIYEUZXIZ-UHFFFAOYSA-N 632.899 4.888 30 40 KJEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1OCC(=O)Nc1ccc(C)cc1 409409678 WJGVQXFBWPCTHS-LATRNWQMSA-N 572.843 4.578 30 40 KJEB COC(=O)COc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1Cl 1531155956 DUCLJYZTYVZHMB-GATIEOLUSA-N 506.784 4.544 30 40 KJEB COCCc1noc([C@H](CCS(C)(=O)=O)NC(=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)n1 1547138418 AFGQIVPYZMJVBQ-IFROKMGZSA-N 778.302 4.852 30 40 KJEB biogenic COc1ccc(-c2csc(N3N=C(c4ccc([N+](=O)[O-])cc4)/C(=N\Nc4ccccc4OC)C3=O)n2)cc1 8397582 VCINLKDBVJJLBI-RMLRFSFXSA-N 528.550 4.955 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(OC)cc2)nc1C 97955614 KBJQNQREFZEEHH-RCDICMHDSA-N 534.590 4.743 30 40 KJEB O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1 101317568 CXVNVCWBYNNMOC-KZMIKRDMSA-N 527.067 4.763 30 40 KJEB COc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 102612374 ZVQYVWQCLYUPSA-SBXHHDGASA-N 530.558 4.711 30 40 KJEB C#CCOc1c(I)cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1I 408788967 NKJGAAJYYWQLJE-LJQANCHMSA-N 637.211 4.649 30 40 KJEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCc1ccc(Br)cc1 408867267 KBABQYBKKFJETE-QWTNGGBXSA-N 560.242 4.940 30 40 KJEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1cc(I)c(O)c(I)c1 409144092 JNIJNUBTBAUHBQ-FTQCWTENSA-N 646.222 4.828 30 40 KJEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc(I)c(O)c(I)c2)C1=O 409175842 VNVPDLPXARAMTG-VIZOYTHASA-N 588.164 4.710 30 40 KJEB O=C(O)COc1c(I)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1I 409282564 HISCAJFSCGQAGU-UHFFFAOYSA-N 657.246 4.999 30 40 KJEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1 409304270 KSLLFPADUJWGOP-UHFFFAOYSA-N 580.395 4.674 30 40 KJEB COC(=O)C[C@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1cc2ccc(OC)cc2nc1O 524732096 WZDXRZGSPMVPIE-FSCNSMQBSA-N 598.004 4.701 30 40 KJEB biogenic CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2cccc(F)c2)nc1C 8837777 DTCYRIJKUWATNC-HXUWFJFHSA-N 510.543 4.867 30 40 KJEB COc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N\Nc4ccc(OC)cc4[N+](=O)[O-])C3=O)n2)cc1 97997702 SIFXTODWBWISEW-RMLRFSFXSA-N 528.550 4.955 30 40 KJEB CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3)CC(=O)N2Cc2ccc3c(c2)OCO3)cc1 100824333 KRBOXIBMWJLNTL-SUYRBLAESA-N 531.590 4.753 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@H]2c2cccc(OCC)c2)nc1C 101278343 HOSKKYPIHNQJKS-ZHHPLPSFSA-N 562.600 4.591 30 40 KJEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl 101308934 CVSWIWXXQUDAHX-OGABMLMYSA-N 584.547 4.731 30 40 KJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Br)cc2)cc1C 102491932 KORCUPYEGQORGU-AYWGPLOBSA-N 515.448 4.920 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)c1ccc(Br)cc1 105821849 BFZMPMBSXHOIAE-UHFFFAOYSA-N 550.276 4.894 30 40 KJEB COc1ccc(C2=NN(C(=O)CCc3ccc4c(c3)OCO4)[C@@](O)(C(F)(F)C(F)(F)C(F)(F)F)C2)cc1 408562669 ADLNEWBWESHUNR-FQEVSTJZSA-N 536.400 4.515 30 40 KJEB C=CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1I 408936279 PAPIZXNTAQSVHJ-HYIDZWCSSA-N 772.399 4.590 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc(OC)c1OS(=O)(=O)c1ccccc1 409063661 DGJWUOSRYCKMBI-HYARGMPZSA-N 567.019 4.820 30 40 KJEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(C)C 409145971 RKZOHJJTSATQED-JOCHJYFZSA-N 567.697 4.876 30 40 KJEB COc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OCC(=O)Nc1ccc(F)cc1 409168305 PWDDQCUFVQLSPK-ZMOGYAJESA-N 517.538 4.960 30 40 KJEB O=C(COc1c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-])N1CCOCC1 409282333 NGDWOAWETFUXBS-UHFFFAOYSA-N 660.403 4.873 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)Nc2cccc(F)c2)c([N+](=O)[O-])c1 409294349 AFEMJNQIOHOCDQ-UHFFFAOYSA-N 568.359 4.668 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC(=O)O 409318050 SSQHFCMOWFFDHU-GFCCVEGCSA-N 537.208 4.781 30 40 KJEB COC(=O)[C@H](C)Oc1c(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409405885 PGGYLCZPVWHGTI-HNNXBMFYSA-N 551.353 4.557 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(=O)N2CCOCC2)c(OC)c1 1531231336 CJTPVOJJCWIFNA-BRQOLZEGSA-N 636.341 4.563 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCc2noc([C@@H]3CCC(=O)N3)n2)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547138227 CIFQKOFAHPZSCU-AICGUOCESA-N 697.166 4.638 30 40 KJEB Cc1ccccc1NC(=O)C[C@H]1S/C(=N\S(=O)(=O)c2ccc(Cl)s2)N(c2ccccc2)C1=O 3327352 ADDUDLFEQNJZEO-JUZPYSENSA-N 520.057 4.932 30 40 KJEB COC(=O)c1ccc([C@@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1 8964796 KMASJEGKTCPBQQ-HMILPKGGSA-N 514.534 4.832 30 40 KJEB biogenic COC(=O)[C@@H](Cc1ccccc1)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 12661332 DDHZWPSFJDFKDR-SNYFXBQVSA-N 534.697 4.749 30 40 KJEB O=c1[nH]c(=O)n(-c2ccccc2F)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1cccc(Cl)c1)N2 13748703 IFTLDSQGONRJRO-UHFFFAOYSA-N 506.765 4.511 30 40 KJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1OC 35147303 LOVZWPRTXBLJHH-ZCUZSRHZSA-N 514.534 4.833 30 40 KJEB COC(=O)C1=C(C)N(c2ccc(F)cc2)/C(=C\c2ccc(OCC(=O)N[C@@H](C)c3ccccc3)cc2)C1=O 58882525 CBWDBHIEOGEEOC-VPBNWZFVSA-N 514.553 4.959 30 40 KJEB COc1ccccc1C(=O)Nc1cc(C(=O)C2=Cc3c(cc4c(c3OC)OCO4)CCN2C)ccc1C 79188622 GVGPDGZQJDVAQX-UHFFFAOYSA-N 500.551 4.705 30 40 KJEB biogenic N#CCCN(C(=O)COC(=O)c1ccccc1OCC(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 103078422 JBUPWVQMAUOHEP-UHFFFAOYSA-N 525.483 4.827 30 40 KJEB 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(OCC)c1 408942006 DFSFUAFEKJKGKG-JOTBEHJOSA-N 742.580 4.856 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1c2ccccc2cc2ccccc12 408958804 WUGPMJCZADGACW-LXGKMXDOSA-N 568.630 4.514 30 40 KJEB C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c1 408992178 ZYHPNGYYZYHZKU-LMKKRCETSA-N 555.055 4.601 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(OC)c1OS(=O)(=O)c1ccccc1 409072961 OCMFOMXIKRDDDP-HYARGMPZSA-N 552.992 4.511 30 40 KJEB CCN1C(=O)/C(=C/c2cc(C)n(NC(=O)c3ccccc3)c2C)SC1=Nc1ccc(N2CCOCC2)cc1 409207897 CGXOSXNGSMGIBS-ZSBARMHISA-N 529.666 4.949 30 40 KJEB CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409303074 GRBYGQAZTCJNAT-HNNXBMFYSA-N 530.419 4.678 30 40 KJEB Cc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(OCC(N)=O)cc1 1531104912 HBWDMQSKCHBBIV-CPDSRJINSA-N 550.457 4.610 30 40 KJEB COC(=O)COc1c(Cl)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 1531149790 OLZFYGUUAWKCGV-RAWMCFOBSA-N 536.810 4.553 30 40 KJEB COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)OC(C)C 1531157088 SRVYMILEQHCFDJ-PPDIBHTLSA-N 575.416 4.586 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(OCC(N)=O)c(I)c1 1531256682 UMGVWUQCNDIKEP-LLBBJIQCSA-N 709.120 4.628 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(N)=O)c(Cl)c1 1531310287 YLYSWEZVRCRESY-NSKAYECMSA-N 526.218 4.555 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)C(=O)O)c(Br)c1 1531310405 RTOIXEBPWCQGJI-IVWKQIGUSA-N 537.208 4.608 30 40 KJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)c(OCC)c2)cc1C 9354284 ZZCAHQYLLIGDER-AREMUKBSSA-N 510.631 4.808 30 40 KJEB CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)c1 9436455 KPRBDJRZJJGLFM-BCHFMIIMSA-N 501.583 4.664 30 40 KJEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](Cc5ccccc5)C(=O)OC)CC[C@]4(C)[C@H]3CC[C@@]21C 70692329 SGVBIHAXVPJFAC-LXAIHHEDSA-N 546.708 4.587 30 40 KJEB biogenic COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)cc(Br)c1O 102651630 RHQIXUSJAMVBKZ-DZSUXXLQSA-N 551.393 4.504 30 40 KJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 102735256 LRGLOGHYCUXFPO-OHIHJGSSSA-N 568.670 4.733 30 40 KJEB O=C(C1=C(O)C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@@H]1c1ccc(Cl)cc1)c1ccco1 102786148 NTHJGYVKPUDFOB-HXUWFJFHSA-N 571.976 4.913 30 40 KJEB COc1cccc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2CCCN(C)C)c1 102879755 NXHPRURSAQSFNP-TXTDGAROSA-N 514.622 4.956 30 40 KJEB C#CCn1cc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21 408916145 VEAIGTHLNYYFMB-QPWQWLJXSA-N 549.677 4.585 30 40 KJEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cn(CC#N)c4ccccc34)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12 409091446 ULVNZZJRZRXVOK-URFJJRPFSA-N 589.721 4.744 30 40 KJEB C=CCN1C(=O)N/C(=C/c2cc(I)c(OCc3cccc(F)c3)c(I)c2)C1=O 409126171 NDRIWFUZSFGCKF-LICLKQGHSA-N 604.157 4.693 30 40 KJEB CCOC(=O)COc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OCC 409280241 AYEQWHGHIRKVKM-UHFFFAOYSA-N 530.419 4.679 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OCC(=O)N2CCOCC2)cc1Br 409311205 DVQJLIGCHCHQDG-UHFFFAOYSA-N 650.368 4.783 30 40 KJEB COc1ccc2cc([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C/c3ccc4c(c3)OCCO4)C5=O)c(O)nc2c1 1082732923 CUFSNCWCPYXOMR-ZDZUNBPVSA-N 523.497 4.777 30 40 KJEB COc1ccc(CCC(=O)N[C@@]2(C(F)(F)F)C(=O)N(Cc3ccccc3OC)C3=C2C(=O)CC(C)(C)C3)cc1 2422901 AHAWZVSNIMPFKL-MUUNZHRXSA-N 544.570 4.739 30 40 KJEB C#CCOc1c(Br)cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OCC 6195863 DOYNEXXSROFVSZ-NRFANRHFSA-N 508.368 4.601 30 40 KJEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(OCc2ccccc2)cc1)c1cc2ccccc2o1 8441361 XGPSUIITVUVSTA-GDLZYMKVSA-N 538.600 4.922 30 40 KJEB C#CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cc1OCC 8452800 SUQDMGIEXVPANA-LPYMAVHISA-N 559.438 4.934 30 40 KJEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCOC)cc1OCC 9425069 HDIOMRKUCKLDMF-SANMLTNESA-N 525.598 4.650 30 40 KJEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 53335382 UKZJOAMUAPKWDO-DEOSSOPVSA-N 542.569 4.945 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCC)c(OCC)c4)c(=O)n32)cc1OCC 100305628 RSDGVRBUMLEOND-HDFSHUSISA-N 592.714 4.559 30 40 KJEB CC(C)(C)c1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 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CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C#N)cc4)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409048848 PFISZOGXOAIPTR-MLCIDIQUSA-N 746.636 4.962 30 40 KJEB COC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c1Br 409296745 IWIHGVBPUOYKCM-JTQLQIEISA-N 632.103 4.824 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1Oc1ccc([N+](=O)[O-])cn1 409298394 MZBLAGWHNYROFA-UHFFFAOYSA-N 537.374 4.765 30 40 KJEB COC(=O)c1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3coc5ccc(OC)cc5c3=O)CC(=O)O4)C2=O)cc1 1081799763 YHHHQIZLLQEBFV-CCYMUMOUSA-N 524.481 4.645 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1OC 1531256686 UUQNSGWNZGCSKF-RRIAJIOSSA-N 530.419 4.894 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OCC)c(OCC)c1 1531310276 PYXVTCFJTVUPQY-JFLMPSFJSA-N 530.419 4.724 30 40 KJEB C=CCN1C(=O)NC(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)C1=O 665325 MZKRYLBWHJNIHU-CXUHLZMHSA-N 510.171 4.983 30 40 KJEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)[C@H]3c2cccc(O)c2)cc1OC 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Cc1c(CCOC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)sc[n+]1CC(=O)c1ccc(Br)cc1 3205256 AZMWIXMJEUTFSF-UHFFFAOYSA-N 524.800 4.951 30 40 KJEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)c1 9436445 KPRBDJRZJJGLFM-NIYFSFCBSA-N 501.583 4.664 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(O)c(OCC)c2)nc1C 97955688 WQNYLOXAULRVGO-JOCHJYFZSA-N 552.605 4.832 30 40 KJEB COc1ccc(OS(=O)(=O)c2ccc3c(c2)C(=NN(C)C)c2cc(S(=O)(=O)Oc4ccc(OC)cc4)ccc2-3)cc1 102415256 YNHSGFUWBUTZJX-UHFFFAOYSA-N 594.667 4.534 30 40 KJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OCC)c(OC)c2)cc1C 102928288 CYLUVMFWECOEBE-ONQGDUAMSA-N 524.658 4.955 30 40 KJEB CCOC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccs3)C2)[C@H]1c1cccnc1 103015037 YIVMRIZADFHHHX-TUACAJSNSA-N 561.635 4.809 30 40 KJEB C=CCSc1nnc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)cc2)s1 225095347 AEZLKRNEPXBZMD-UHFFFAOYSA-N 509.078 4.920 30 40 KJEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)cc1I 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558.012 4.883 30 40 KJEB C#CCOc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409277554 BCPZIMGRIKEIRH-UHFFFAOYSA-N 517.767 4.912 30 40 KJEB CC(=O)Oc1c(Cl)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409281111 LVHCEIDPVKXEFV-UHFFFAOYSA-N 507.728 4.652 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)c(I)c1 409316425 QDHFDFMZXFQJLB-GFCCVEGCSA-N 584.208 4.623 30 40 KJEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CN3C(=O)C(=O)c4cc(Br)ccc43)c2C#N)C1 409370003 JEGVURQTZBBYHH-GFCCVEGCSA-N 500.418 4.701 30 40 KJEB Cc1ccc(NC(=O)c2ccc3c(c2)CC[C@@H]3N2CCN(C)CC2)cc1C#Cc1cnc2ccc(Cl)nn12 1774020773 UKRXMBYVZRAMAF-MHZLTWQESA-N 525.056 4.578 30 40 KJEB CN(C)S(=O)(=O)c1ccc(C(=O)/N=C2\c3ccccc3CN2c2ccc(-c3nnc4n3CCCCC4)cc2)cc1 3217793 JFMOWNWMDJLRTM-OWWNRXNESA-N 554.676 4.529 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C2=C(N=3)c3ccccc3CC2)cc1 58856744 XSCOXRVPTONEPJ-ZIRCPPMYSA-N 506.627 4.892 30 40 KJEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@@H]2c2ccc(O)c(OC)c2)c1 59090310 PMGPVFYRMKDWNU-HHHXNRCGSA-N 528.561 4.720 30 40 KJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cc(OC)ccc2OC)cc1Cl 85945220 CPCBDBLEPFTRFG-DEOSSOPVSA-N 525.989 4.621 30 40 KJEB CCCCCCCN1C(=O)/C(=C/c2c(NCCCn3ccnc3)nc3c(C)cccn3c2=O)SC1=S 97946333 JEJDHDOCQSIHMV-FXBPSFAMSA-N 524.716 4.873 30 40 KJEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC 97967800 YMPFCKVJFMDXKI-MUUNZHRXSA-N 561.635 4.901 30 40 KJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 100588194 GISPTWUKSWFRMN-QYBDOPJKSA-N 556.999 4.817 30 40 KJEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Br)c2)ccc1OCC(C)C 102175422 QZLOSBAARXWCHR-CZNAVJSXSA-N 571.512 4.936 30 40 KJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cc(Br)c(O)c(OC)c1 102530568 VGKYZPMJTIZSOG-YMMFOPJESA-N 573.484 4.640 30 40 KJEB CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3c(C)n(CC#N)c4ccccc34)c(=O)n2[C@@H]1c1ccc(Cl)cc1 103787169 SQZZDPHGSUKRFK-LJJBLSSYSA-N 585.007 4.781 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 103862721 VQWKYOSJBJYMDI-RWDZFFNTSA-N 552.652 4.509 30 40 KJEB COc1ccc([C@H]2N(/C(CN3CCCC3)=N\S(=O)(=O)c3ccc(C)cc3)CCCN2S(=O)(=O)c2ccc(C)cc2)cc1 105945200 ZHAFHPVKAQWGGS-LWSPANAXSA-N 610.802 4.590 30 40 KJEB C=CCOc1c(Br)cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1I 408914201 XKEXGXHVCJYNMB-GRSHGNNSSA-N 502.106 4.973 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cn(Cc5ccccc5C#N)c5ccccc45)c(=O)n32)cc1OCC 408931976 AJZCPAWGYHIVPD-POINLRSSSA-N 618.715 4.690 30 40 KJEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(Sc4nnnn4-c4ccccc4)c([N+](=O)[O-])c3)S2)cc1 408990340 KRPWFCQGWFIGGR-STZFKDTASA-N 515.580 4.922 30 40 KJEB 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-] 409029888 CUZYTHJHMHTEBE-JAYSWQADSA-N 672.554 4.830 30 40 KJEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 409122371 YTKYNVFMBROCSC-UHFFFAOYSA-N 512.031 4.707 30 40 KJEB COc1cc(/C=N/c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)ccc1OCC(=O)N1CCOCC1 409154647 HDONYSANFKMUBL-UXHLAJHPSA-N 539.698 4.686 30 40 KJEB COc1ccc(COc2ccc(/C=C3/S/C(=N\c4cccc(C(=O)N5CCOCC5)c4)N(C)C3=O)cc2)cc1 409162214 YMMLWVHJIYAHDN-DCPXBMFFSA-N 543.645 4.980 30 40 KJEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1C 409280678 BWZRSBRUTAJAQW-UHFFFAOYSA-N 594.422 4.982 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)Nc2ccccc2F)cc1 409306418 PCUAWNBYVORIAH-UHFFFAOYSA-N 509.335 4.506 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 33497564 RCXIKXWXILOOEP-IBGZPJMESA-N 507.660 4.747 30 40 KJEB CCc1ccc(S(=O)(=O)/N=C2/S[C@@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2C2CCCCC2)cc1 33575611 NEAWBBGBQUJAMA-FPCFPJRVSA-N 517.648 4.738 30 40 KJEB COc1cc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc(Br)c1O 102894370 AMZJPTMGFPIANP-GHNGSUTGSA-N 519.735 4.739 30 40 KJEB COc1ccc(Br)cc1/C=C1/SC(=Nc2ccccc2I)NC1=O 408748316 BSFJCVNFKZVNJV-OQLLNIDSSA-N 515.170 4.954 30 40 KJEB COC(=O)COc1ccc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1 408917569 XNEAJBKFYUQMNB-IEALRCHKSA-N 502.548 4.741 30 40 KJEB O=C(O)c1ccc(CN2C(=O)/C(=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)S/C2=N/c2ccccc2)cc1 408919324 WLSFDUXVOKOMET-MUFWOSLLSA-N 520.479 4.711 30 40 KJEB COc1ccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(CCCN3CCOCC3)C2=O)cc1 408950820 GJZLJYNPQWDZNB-ZCHNHGOOSA-N 502.640 4.812 30 40 KJEB COCCN1C(=O)/C(=C/c2cc(Br)c(I)o2)SC1=Nc1ccc(OC)cc1 408955130 WOBDMVREYUSULR-AHSZANDNSA-N 563.211 4.906 30 40 KJEB CCN(CC)c1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1 409064259 ORDOADKXDSCBEI-WGOQTCKBSA-N 506.519 4.813 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OCC)c1OCc1ccc(F)cc1 409064682 DMQUQLBGWDPHSP-PCLIKHOPSA-N 558.562 4.985 30 40 KJEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)c1OCC(=O)O 409285680 URAXMXYECPSNSE-UHFFFAOYSA-N 528.403 4.951 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(=O)Nc1ccccc1C 409286436 YRVXXXCUCRMNPK-UHFFFAOYSA-N 562.468 4.996 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(OCC)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409286529 YWMGANZXQJUAFS-GOSISDBHSA-N 536.585 4.964 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)OC)c([N+](=O)[O-])c1 409321176 RUHZZFYXEZYQEF-UHFFFAOYSA-N 596.232 4.606 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409353429 KRXFUKHBSQFMKM-DEOSSOPVSA-N 535.670 4.807 30 40 KJEB COC(=O)COc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 409406628 XYWJWXQTUHPIAK-UHFFFAOYSA-N 526.774 4.913 30 40 KJEB CCOC(=O)[C@@H](C)Oc1ccccc1/C=N/n1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O 1531255086 YLAYVUJXGLELCK-PHTPLWDTSA-N 500.393 4.885 30 40 KJEB COc1cc2c(cc1OC)[C@H]1C/C(=N\[C@@H](Cc3ccccc3)C(=O)O)C3=C(CC(C)(C)CC3=O)N1CC2 8988141 YCYOOZDOGMBHED-KKRMELDJSA-N 502.611 4.787 30 40 KJEB CCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(I)c1OCC(=O)O 100061571 KBVGLNKTICOUGI-GZIVZEMBSA-N 523.154 4.584 30 40 KJEB CCc1ccc(S(=O)(=O)/N=C2/S/C(=C\c3cccc(I)c3F)C(=O)N2CC)cc1 100974312 VARRXUQOCKONDE-CWFLJIKZSA-N 544.411 4.674 30 40 KJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2cccc(Br)c2)nc1C 102928158 QLCQJBBLIJANIL-IDTYTIONSA-N 519.398 4.688 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@@H](C)NC(=O)c1ccccc1C 107674823 DWTCPJPUWXAXNX-MRXNPFEDSA-N 500.024 4.656 30 40 KJEB CC(=O)[C@H]1CC[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@]12C 118918260 XILLHXCTVDJURI-YSXAKKCMSA-N 595.693 4.738 30 40 KJEB CN(C)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 144295751 YVCGTNUSJFOHIW-UHFFFAOYSA-N 527.196 4.845 30 40 KJEB in-vitro CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cn(Cc2cccc(C)c2)c2ccccc12 408945382 HLVKZSTXIHOJPQ-NGLSDAINSA-N 611.699 4.519 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(OC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409083934 LWKCADZECLEVJH-DEDYPNTBSA-N 544.476 4.699 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1 409282777 QLNLRCMDBNSXJG-UHFFFAOYSA-N 552.341 4.999 30 40 KJEB CCOc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(N)=O 409299226 RKDOJBHSKATUNB-UHFFFAOYSA-N 573.606 4.557 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(=O)OCC 409305250 UHVFQCDLUBSJDZ-UHFFFAOYSA-N 506.784 4.589 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@@H](C)C(=O)OCC)c(OC)c1 409306177 YSRYJBIETRLHLC-INIZCTEOSA-N 560.445 4.731 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(C(=O)OCC)c1 409358846 MIKKMIBVPOFLCQ-UHFFFAOYSA-N 548.452 4.608 30 40 KJEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC(N)=O 409405985 POGJZEUYBVSLGP-UHFFFAOYSA-N 555.816 4.624 30 40 KJEB CC(C)OC(=O)COc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1 1531192263 WYQAKWJFOICLFO-ZMFRSBBQSA-N 500.393 4.669 30 40 KJEB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C\c2ccc(OCc3ccccc3C#N)c(Br)c2)C1=O 980988 FJBLNKZYAUCMMW-LPKQHDGYSA-N 515.385 4.888 30 40 KJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(CC)CC)cc1OCC 9313115 XIJXJIQBNYPZFR-YFVVEFNMSA-N 536.669 4.961 30 40 KJEB CCCCOc1ccc(/C=C2\S/C(=N/S(=O)(=O)c3ccccc3)N(CCCOC)C2=O)cc1OC 33735884 FWFTZUVRNFPNBP-LEGXJBLQSA-N 518.657 4.572 30 40 KJEB COc1ccc(/C=N/N=C2/S[C@@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2/N=C/c2ccc(OC)cc2)cc1 97945936 NBRNCFGCHCCDSJ-PBTLZINPSA-N 533.585 4.540 30 40 KJEB COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nnc(C)s2)ccc1OCc1ccccc1 97968035 MFBSZATYIBAVGC-AREMUKBSSA-N 571.611 4.988 30 40 KJEB COc1ccc(NC(=O)C[C@H]2S/C(=N/S(=O)(=O)c3ccc(Br)cc3)N(C3CCCCC3)C2=O)cc1 101042755 WAGGAXDHSDYULD-RTGZZVAKSA-N 580.526 4.808 30 40 KJEB COc1ccc(CCN2C(=O)[C@@H](CC(=O)Nc3ccccc3OC)S/C2=N/c2ccc(OC)cc2)cc1 102961650 MZKGWQBNFWFENN-QZBXLYOJSA-N 519.623 4.915 30 40 KJEB CCCN1C(=O)/C(=C\c2cc(I)c(OCC(=O)O)c(OC)c2)S/C1=N/c1ccccc1 103217580 NCBGVDNIIHQXHH-XNJQSHTLSA-N 552.390 4.777 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2ccccc2OCC)nc1C 103929057 HZBJPKAXSXFYCH-MOBKVPTQSA-N 536.606 4.970 30 40 KJEB CCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(CC)C2=O)cc1Br 409169913 RFWSFKMGVKYIIH-NUVWRXCPSA-N 544.471 4.944 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409287138 YUBVOMTUZJCCNO-QGZVFWFLSA-N 556.531 4.939 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409355892 FNTQEAMEBGRYGR-INIZCTEOSA-N 528.034 4.516 30 40 KJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCc1cccc(F)c1 409404385 KUYJHSSMKRLRHA-PCNTZYQVSA-N 513.363 4.707 30 40 KJEB COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@@H](c2cc4ccccc4n(C)c2=O)CC(=O)O3)C1=O 524729812 KAWDNCSJEQMBMX-KSMZKSHNSA-N 539.540 4.622 30 40 KJEB biogenic CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O 1531319429 SFXMFSUVURQSNY-ASDXFMOLSA-N 551.781 4.968 30 40 KJEB COC(=O)[C@H](C)Oc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1OC 1531382856 PQCFEBZKMGXJFA-SSVJFZKPSA-N 536.382 4.657 30 40 KJEB COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3)CC(=O)N2CCc2ccc(OC)c(OC)c2)cc1 8836728 QZOGECWFPTZOSB-DXWCKFLSSA-N 519.623 4.915 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C 33599791 LWZAGMJLDGYSSY-XMMPIXPASA-N 523.659 4.729 30 40 KJEB O=C(C[C@H]1S/C(=N/S(=O)(=O)c2ccc(Br)cc2)N(C2CCCCC2)C1=O)Nc1ccc(F)cc1 101042748 NCQAKNNANHMGNV-NUIVBQGBSA-N 568.490 4.938 30 40 KJEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1 101317556 NIIBWMMFPMOKIQ-KZMIKRDMSA-N 527.067 4.763 30 40 KJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(Br)cc1 102729395 LVLMUOFBGLTKTR-MOBKVPTQSA-N 502.405 4.860 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@@H]2c2cc(OC)ccc2OC)nc1C 102888015 VDBCOFHDEKPGFC-MOBKVPTQSA-N 552.605 4.589 30 40 KJEB C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4Cl)cc3)C2=O)cc1OCC 408829072 WYUZFARGSTUZEW-XQNSMLJCSA-N 530.964 4.996 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3OCC#N)c(=O)n2[C@H]1c1ccccc1OC(C)C 408939081 MUADFNQDYOLTPL-MFUBYVTQSA-N 769.399 4.697 30 40 KJEB O=C1/C(=C/c2cc(Br)c(I)o2)SC(=Nc2ccccc2)N1CCCN1CCOCC1 408949620 BPGIYUIJSDISNW-ZUGBYVCQSA-N 602.292 4.973 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 408989316 TXMYLOXXYXMFCB-AHQATDLNSA-N 600.096 4.890 30 40 KJEB 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 409033692 OUMVRQRBEDVTQW-SUAMDDGLSA-N 674.557 4.764 30 40 KJEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Br)c1OCC(=O)Nc1ccc(C)cc1 409099470 SSMMRLRURQZMDD-LGJNPRDNSA-N 528.363 4.923 30 40 KJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Br)ccc1OCc1cccc(F)c1 409129186 FQUPULQHBBLQSG-HXUWFJFHSA-N 502.336 4.631 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(OC)cc2[N+](=O)[O-])c1C 409284591 UCORSMGPZQDXNU-UHFFFAOYSA-N 524.375 4.928 30 40 KJEB C=CCc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(OCC)c1OCC(N)=O 409294112 LDIMVIUJTSOCCL-UHFFFAOYSA-N 550.537 4.956 30 40 KJEB COc1cc(Cl)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1O[C@@H](C)C(=O)O 409307264 UGMOGXWYUNANKK-LBPRGKRZSA-N 522.783 4.679 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547138245 CXAUIKFJWWWUOT-MBKFYVRRSA-N 762.281 4.912 30 40 KJEB biogenic CCCCCN1C(C(=O)c2ccccc2)=C(NC(=O)COc2ccc(C)cc2)c2ccccc2S1(=O)=O 2366677 MRVYNFQWDVCZTL-UHFFFAOYSA-N 518.635 4.936 30 40 KJEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccccc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 97946058 QQMBUZCDHFRIHO-LLXISZFLSA-N 616.699 4.742 30 40 KJEB COC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(F)cc1 100160488 LWZZVZKWLHTMEE-AYRHNUGRSA-N 556.590 4.581 30 40 KJEB Cc1ccc(C)c(NC(=O)/C(C#N)=c2/s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2-c2ccccc2)c1 102563665 CDDSHDXXRJCFFG-LYULNAIRSA-N 562.607 4.826 30 40 KJEB COC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@H]1c1cccs1 103016987 CYAOFIASOHSVFH-VXWZWFMZSA-N 532.593 4.634 30 40 KJEB C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)ccc1Cl 103125222 ATHJFJUUVGVIAM-UHFFFAOYSA-N 595.983 4.635 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc1OCC 106701776 NPPXGZIYSRZJHC-UYRXBGFRSA-N 515.385 4.535 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3cccc([N+](=O)[O-])c3)c(Br)c2)C(=O)NC1=S 408902557 JWVSANUNLVWLJP-OVCLIPMQSA-N 581.242 4.512 30 40 KJEB CCN1C(=O)/C(=C\c2cc(I)c(OCC(=O)O)c(OC)c2)S/C1=N\c1ccc(C)cc1 408906437 JKERYMSLCWWAKG-DLIIZKKJSA-N 552.390 4.696 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc(F)cc2)c(Br)c1 408948036 KBXWZYSMGAHQBN-KKVRIENKSA-N 671.520 4.688 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(N(CC)CC)cc1OCc1ccccc1 408959231 YVPSGHVTTQPXJY-CEBGIIHXSA-N 645.757 4.632 30 40 KJEB C=CCOc1c(I)cc(/C=C2\SC(NC(=O)c3ccccc3)=C(C(=O)OCC)C2=O)cc1OC 409052354 JSSYACNOKMNGQE-RGEXLXHISA-N 591.423 4.726 30 40 KJEB C#CCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1I 409255394 JZXPKQBAWXBAMO-ZDLGFXPLSA-N 674.210 4.735 30 40 KJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCC(N)=O 409286107 VQSVJCSOPSLRGB-UHFFFAOYSA-N 570.669 4.619 30 40 KJEB COc1cccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1OCC(=O)O 409313621 QEKQCGWEQQULLU-UHFFFAOYSA-N 514.376 4.561 30 40 KJEB O=c1c2ccccc2nc(O)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1ccc(Br)cc1Br 409364760 LLMKGJXZXCLMTR-UHFFFAOYSA-N 574.185 4.997 30 40 KJEB COc1cc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCCN(C)C)ccc1O 9313033 YIWBRZOLMDFLNX-NDEPHWFRSA-N 530.621 4.818 30 40 KJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@@H]3c3ccccc3)sc2c1 9424008 VPADRANAORILGJ-QHCPKHFHSA-N 500.532 4.859 30 40 KJEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccc(C(C)(C)C)cc3)oc12 20219834 VTJDXCUPPCCQTG-VWLOTQADSA-N 518.610 4.649 30 40 KJEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 59091296 SMOUKUIHJZEQDU-SANMLTNESA-N 528.536 4.923 30 40 KJEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1OCC 97952994 VCSOWIIPYOECMX-MHZLTWQESA-N 538.641 4.565 30 40 KJEB C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 98045769 JSWREINIRCNZTR-YJADQXIJSA-N 650.922 4.630 30 40 KJEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2C2C(C(=O)OCCOC)=C(C)NC(C)=C2C(=O)OCCOC)cc1 98046367 ODEBJKHUWHMHMO-UHFFFAOYSA-N 587.673 4.718 30 40 KJEB CC(C)(C)c1ccc(C2CC(=O)C(=CNCCN3CCN(C(=O)NC45CC6CC(CC(C6)C4)C5)CC3)C(=O)C2)cc1 100428809 YSPYHZRKAOFGSY-UHFFFAOYSA-N 560.783 4.769 30 40 KJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3cccs3)cc2)c1 102716122 GZCNMEUSGXQDAW-UUALVTFQSA-N 532.662 4.780 30 40 KJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)cc1OCC 102876104 JPRNMBSJNPYJAK-FZIYRNTBSA-N 514.578 4.824 30 40 KJEB O=C(C[C@@H]1S/C(=N\c2ccc(F)cc2)N(CCCN2CCOCC2)C1=O)Nc1cccc2ccccc12 102961822 NZKOQLKGZNFLOC-OJEZVBBGSA-N 520.630 4.662 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)ccc1OCc1ccccc1 408953803 PBHKIGUFXOTEAF-BVTFRONHSA-N 653.530 4.549 30 40 KJEB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(Cl)c(OCc4ccccc4C#N)c(OC)c3)c2=O)=N1 409033247 OGXOYKICIAQNBP-PRLWALMFSA-N 600.096 4.911 30 40 KJEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cc(Br)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)cc1OC 409043279 YQKBXWRPJSTFFT-QPJBPQEWSA-N 627.557 4.923 30 40 KJEB CCCOc1ccc(Br)cc1/C=C1/S/C(=N\c2cccc(C(=O)N3CCOCC3)c2)N(C)C1=O 409159574 RDHHBHFLOWFDFG-GUYNSBPLSA-N 544.471 4.944 30 40 KJEB COC(=O)COc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC 409282542 PAJSCUUEEFBALO-UHFFFAOYSA-N 536.810 4.553 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC(N)=O)ccc2ccccc12 409316150 PHFUBXAHKOSSKG-OAHLLOKOSA-N 507.388 4.572 30 40 KJEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc(Br)c(C)c1 409340799 BBCCDMFCSLMSEH-UHFFFAOYSA-N 503.422 4.853 30 40 KJEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Cl)c1OCc1ccc(C(=O)O)cc1 409354497 GOASWFFLOQFSRV-UHFFFAOYSA-N 558.772 4.686 30 40 KJEB CCNC(=S)N/N=C/c1cc(I)c(OCc2ccc(Cl)cc2)c(OCC)c1 409373393 RFSIUDPPYIKMQS-FOKLQQMPSA-N 517.820 4.740 30 40 KJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Br)cc2)cc1 16732530 UDHZLJVPVNJVAZ-QHCPKHFHSA-N 522.399 4.879 30 40 KJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@H]3c2ccc([N+](=O)[O-])cc2)cc1OC 22839803 NDNKYFVUTZXXSR-QKKBWIMNSA-N 515.448 4.638 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2ccccc2OC)nc1C 97956840 QPSGJMDVOQCRRX-JOCHJYFZSA-N 534.590 4.903 30 40 KJEB COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 102667267 RNBWMJSUMSEWHO-NXLSWJSLSA-N 530.558 4.711 30 40 KJEB O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCOS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl 226855963 RXBBYFUTJLFSBJ-UHFFFAOYSA-N 529.741 4.710 30 40 KJEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccc(COc2ccccc2[N+](=O)[O-])o1 409077023 CNYRQLMSIURGJQ-ATFIRJAYSA-N 519.513 4.993 30 40 KJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)O)c(Br)c1 409297164 SEXSTBIRVJNBPY-LBPRGKRZSA-N 537.208 4.779 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OC(C)=O 409311922 HYNBPPVUJQIYAV-UHFFFAOYSA-N 506.784 4.971 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC(=O)O 409318998 ZOKVRNDZNUBMEN-LLVKDONJSA-N 582.205 4.689 30 40 KJEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)Nc1ccccc1 409406485 QULPCNUOGDBIIJ-UHFFFAOYSA-N 534.572 4.980 30 40 KJEB COc1cc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc5c(c3)OCCO5)CC(=O)O4)C2=O)cc(OC)c1OC 604404458 HIWKVISMGATDBW-CIQOZVAXSA-N 516.502 4.541 30 40 KJEB biogenic CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc([N+](=O)[O-])c1OCC(=O)O 1531278261 ZOKVRNDZNUBMEN-OLLYESQCSA-N 582.205 4.689 30 40 KJEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4Cl)o3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 2677416 JIUVPHQLPYIUPH-ZGOFBEGVSA-N 575.042 4.803 30 40 KJEB C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 33764283 FDJHGUTVVJSEJN-UHFFFAOYSA-N 508.406 4.613 30 40 KJEB C=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 97969730 NMIIVHBXWIJFNN-CMJOXMDJSA-N 574.611 4.687 30 40 KJEB N#C/C(c1nnc2n1CCCCC2)=c1\s/c(=C/c2ccc(-c3ccc(Br)cc3)o2)c(=O)n1-c1ccccc1 97981732 IMKXYFWPCTVMTD-SYQJIQKSSA-N 584.499 4.791 30 40 KJEB CCOC(=O)C1=C(C)N=C2S/C(=N/Nc3ccc(Br)cc3)C(=O)N2[C@@H]1c1ccc(OC)cc1 100058394 HNEGEOARFDILEE-BQONFIEISA-N 529.416 4.707 30 40 KJEB CCCC1=C(C(=O)OCC)[C@@H](c2ccc(O)c(OC)c2)C2=C(C[C@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1 100159314 HIYTUUIHZPPPLD-CQLNOVPUSA-N 539.650 4.956 30 40 KJEB CCOc1cccc([C@H]2C(C(=O)c3cc(Br)ccc3O)=C(O)C(=O)N2CCCN(CC)CC)c1 100992283 SGDKCGFYAFDMMV-QHCPKHFHSA-N 531.447 4.864 30 40 KJEB COc1cccc([C@@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCN(C)C)c1 102889727 XFNFXUJWKPUVRF-UUALVTFQSA-N 500.595 4.566 30 40 KJEB COc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3[C@H]3C=C(C(=O)c4ccccc4)C=CN32)cc1Br 104004102 IPPTZPQXXYMHOY-MIRJVGOZSA-N 601.428 4.975 30 40 KJEB O=C1C=Cc2ccccc2/C1=N/Nc1ccc(-c2ccc(N/N=C3\C(=O)C=Cc4ccccc43)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1 162246244 YKSOECRFMYDKNH-XGHKFRFXSA-N 654.682 4.671 30 40 KJEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc(I)c1OCc1ccccc1 408722051 CPXJLKSVWOOOOC-MDGKABPLSA-N 568.411 4.800 30 40 KJEB C=CCOc1c(I)cc(I)cc1/C=c1\sc2n(c1=O)[C@@H](c1cccs1)C(C(=O)OCC)=C(C)N=2 408770196 UOKVCUXTMNABET-OLROSQPISA-N 718.376 4.634 30 40 KJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cc(I)c(OCc2ccc([N+](=O)[O-])cc2)c(I)c1 408868600 AJMYVCNSAXPLHX-IDZCEVMPSA-N 669.213 4.524 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc(C)cc2)c(Br)c1 408942609 DVSAASQBYFFRKC-MCOUPYJHSA-N 667.557 4.857 30 40 KJEB CCOc1cc(/C=N/Nc2cc(N(C)C)nc(N(C)C)n2)ccc1OCCOCCOc1ccc(C)c(C)c1 408971767 QDNTYHJTBKHRAA-TWKHWXDSSA-N 536.677 4.545 30 40 KJEB C=CCN1C(=O)N/C(=C/c2cc(I)c(OCc3ccc(I)cc3)c(OC)c2)C1=O 409140973 GBWAFTBYHKQMAO-LICLKQGHSA-N 616.193 4.562 30 40 KJEB COC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Br 409276662 UVQFHVLDFWSLCV-SNVBAGLBSA-N 557.626 4.706 30 40 KJEB COC(=O)[C@@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409280929 LBPVQXODKUUGBT-GOSISDBHSA-N 510.550 4.698 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409363023 UJXDUTHWEBXTAO-ZDUSSCGKSA-N 535.413 4.901 30 40 KJEB CCNC(=S)N/N=C/c1cc(Cl)c(OCc2ccc(I)cc2)c(Cl)c1 409373456 SWGQNTBSUCFCIA-LSFURLLWSA-N 508.212 4.995 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1OCC(=O)OCC 1531326497 LCACSSQTRWYSQS-LGJNPRDNSA-N 520.811 4.979 30 40 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4.939 30 40 KJEB CCOc1c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Br)cc1[N+](=O)[O-] 409300263 VLALKPGVOOXARR-UHFFFAOYSA-N 524.169 4.673 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(=O)OC)c(OC)c1 409315728 JSLSLYYFRBYAQV-ZDUSSCGKSA-N 628.261 4.720 30 40 KJEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Br)c1OCc1ccccc1C#N 409408124 PJOUSHWPACYHFI-WZBLMQSHSA-N 585.252 4.812 30 40 KJEB COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCC(N)=O 1531115109 GDWAJVRVUFTAQL-WPDGFUPNSA-N 600.695 4.627 30 40 KJEB C=CCN(c1cc(OCc2ccccc2)c2c(c1)c(C)cn2S(=O)(=O)c1ccccc1)S(C)(=O)=O 631621 MZENASMHSLROCL-UHFFFAOYSA-N 510.637 4.718 30 40 KJEB N#Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(Br)c4ccccc4C3(Br)c3ccccc32)cc1 3059136 HRNIWRXHMULBMC-AGYDLCDTSA-N 534.207 4.968 30 40 KJEB O=[N+]([O-])c1ccc(Cl)c(-c2ccc(/C=N/Nc3nc(Nc4ccccc4)nc(N4CCOCC4)n3)o2)c1 59418328 PVLIPLFCQKGGJC-CVKSISIWSA-N 520.937 4.719 30 40 KJEB CCN(CCP(=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 205094300 MAUCXBYHFIMABR-UHFFFAOYSA-N 635.229 4.783 30 40 KJEB COc1cc(N2CCCC2)c(OC)cc1/C=C1\SC(=Nc2ccccc2)N(CCCN2CCOCC2)C1=O 254907331 XXSRUQSJYMATOX-YOWFULMBSA-N 536.698 4.630 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 408596111 OPASHJTZOFMHAF-DEOSSOPVSA-N 551.669 4.507 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4C#N)c(OCC)c3)c(=O)n2[C@@H]1c1cccs1 408770551 YVEKCFPTGPCOAV-PRLWALMFSA-N 585.707 4.709 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC 408812270 OFBWFVAXSQVUPH-FCKOQQNDSA-N 571.482 4.516 30 40 KJEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OCC 408923533 FVLRLVMIIKDVCT-UXCHMGEPSA-N 563.679 4.593 30 40 KJEB CCOC(=O)c1ccc(Cn2c(C)c(/C=N\N[C@@H](O)COc3ccc([C@@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)c3ccccc32)cc1 408937987 AHBZFGYELBLTHM-DERCLOOTSA-N 683.762 4.695 30 40 KJEB 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O=C(OCC(Cl)(Cl)Cl)N1[C@H]2C=C[C@H](N1C(=O)OCC(Cl)(Cl)Cl)[C@]13CCC[C@]21O3 104075292 OTNXCEZAJIBNHE-WTTBSCSTSA-N 515.004 4.531 30 40 KJEB CCOC(=O)[C@@H]1C(=O)C2=C([C@@H]3C(C)=NN(c4ccccc4)[C@H]3N[C@H]2c2ccc(O)cc2)[C@H](C(=O)OCC)[C@@H]1c1ccccc1 254449681 TYFGCUCVYPVXBR-GWNZIREJSA-N 593.680 4.897 30 40 KJEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1cc(I)c(OCc2ccc([N+](=O)[O-])cc2)c(I)c1 409080251 MMJCCFKZCAGYFK-JNQYARKQSA-N 695.251 4.770 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCc2ccc(C(=O)O)cc2)c(OC)c1 409299209 ZBYLZLKRUTWOIR-UHFFFAOYSA-N 566.408 4.898 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(Br)c(C)c1 409349149 ROLUHSIGKFOYHK-UHFFFAOYSA-N 534.867 4.849 30 40 KJEB C=CC[N+]1([C@H]2C[C@@H]3[C@@H]4CC[C@@H]5CC(=O)C(N6CCOCC6)=C[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1 1070018240 QFPBHOJKCUAMIE-FLUFYDMYSA-N 525.754 4.741 30 40 KJEB in-vitro COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2ccc3c(c2)OCCO3)C4=O)c(OC)c1OC 1082733001 MICOVPMOSXFXJJ-ZMPUUUETSA-N 516.502 4.541 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(=O)OC)c(OC)c1 1531303359 DVSLJLVBCKIKME-RCMPGLAHSA-N 536.810 4.769 30 40 KJEB CC(C)OC(=O)COc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1I 1531383267 DLQBCGMVOCKUBY-RWPZCVJISA-N 567.383 4.881 30 40 KJEB N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(Cl)s3)cs2)cc1 3242418 ALYWDWDENVNVCK-UHFFFAOYSA-N 506.034 4.595 30 40 KJEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(O)c(OC)c1 6015327 DDRJFFOQRIDGIN-QFIPXVFZSA-N 513.388 4.779 30 40 KJEB COc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)ccc1O 9312359 PZFULIGCMBZWGO-SANMLTNESA-N 502.567 4.918 30 40 KJEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCc3ccc(C)cc3)c(OC)c2)c1 20219610 BJUQRWBIBMJLNE-MUUNZHRXSA-N 530.621 4.731 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 33653449 ZNHFBPUCLLDBCA-DEOSSOPVSA-N 507.660 4.893 30 40 KJEB Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(O)c2)cc1 97953992 NYTOBTCVDVVDRR-LJAQVGFWSA-N 542.632 4.580 30 40 KJEB COc1ccc2[nH]cc(/C=C3/OC(=O)c4c3cc(C)nc4SCC(=O)Nc3cc4c(cc3C#N)OCO4)c2c1 100211286 AGCCSEPRHUCNLF-QPJQQBGISA-N 540.557 4.880 30 40 KJEB CCOc1c(I)cc(I)cc1/C=N/c1c(C)n(C)n(-c2ccccc2)c1=O 100924095 WFHQVMBJXFPCCJ-FSJBWODESA-N 587.199 4.843 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2cc(OC)ccc2OC)nc1C 101276729 BCYJCUDHCKNHHG-AYWGPLOBSA-N 564.616 4.755 30 40 KJEB Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 102169074 PYJRNWKVUAHTMZ-NPJIAGGLSA-N 501.539 4.955 30 40 KJEB NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(OCc2ccccc2)cc1OCc1ccccc1 103763923 RAWMUMKHKXEZQB-STBIYBPSSA-N 532.578 4.846 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccccc2OCC)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 107642025 QRWJAQAODLKOEE-DEOSSOPVSA-N 523.659 4.729 30 40 KJEB CCc1cc(Br)ccc1N1C(=O)C[C@@H](N2CCN/C2=C2/CC/C(=C/c3ccc(Cl)cc3)C2=O)C1=O 136159204 LNFPDWQIJCMRIR-MIYWXURMSA-N 554.872 4.860 30 40 KJEB Cc1ccc(S(=O)(=O)N/N=C/c2cc(I)c(OCc3ccc(C(=O)O)cc3)c(I)c2)cc1 409000913 YZTKAKDBSKWFIS-BRJLIKDPSA-N 676.270 4.794 30 40 KJEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1cc(I)c(OCc2ccccc2)c(I)c1 409082791 NGOVRXFHFLSLRM-NQZWSLEWSA-N 650.254 4.862 30 40 KJEB CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2cn(CC(=O)NCCOC)c3ccc(Br)cc23)C1=O 409142552 LVICNFSGLXMLTC-QRVIBDJDSA-N 614.518 4.719 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC#N)c(I)c1 409287933 AVCATIUODQUDQW-UHFFFAOYSA-N 663.051 4.715 30 40 KJEB COc1cc(Cl)cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1OCC(=O)N1CCOCC1 409288936 JUMVRTWQUGHVQO-UHFFFAOYSA-N 600.981 4.864 30 40 KJEB CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)OC 409298974 OYCMCTUJUPJKBF-AWEZNQCLSA-N 575.416 4.586 30 40 KJEB COC(=O)COc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC 1531114775 PAJSCUUEEFBALO-RAWMCFOBSA-N 536.810 4.553 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC#N)c([N+](=O)[O-])c1 1531254712 CYEGVNCOTGCYOV-BRJLIKDPSA-N 518.755 4.848 30 40 KJEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccc(OC(C)=O)c(OC)c2)cc1OC 650170 UJJWMLWIUYXFAF-ONOMSOESSA-N 549.620 4.951 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 2106736 IQCOEBXJKBDSAT-AREMUKBSSA-N 552.649 4.580 30 40 KJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccc(C(C)C)cc1 6079885 YGSRBVPJUITJHE-AREMUKBSSA-N 540.682 4.599 30 40 KJEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccc(C)o3)cc2)c1 8996822 FQELJGQKBNOEHU-MUUNZHRXSA-N 530.621 4.776 30 40 KJEB COC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@H]1c1ccc(F)cc1 15319241 MOQVADOVDSQPPX-ICDZXHCJSA-N 526.564 4.573 30 40 KJEB CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(CC)CC)c1 20328896 XAQILHZDOSNAKB-SANMLTNESA-N 508.615 4.557 30 40 KJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1OC 35147241 LSJWLOVMRINPHB-OTQLOIIPSA-N 514.534 4.833 30 40 KJEB COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c(OC)c1 35163892 XQJCRZIVFYXZJC-DEOSSOPVSA-N 509.580 4.604 30 40 KJEB COC(=O)[C@H](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)c1ccccc1 70698845 HSDUZLDYSMQAPM-LCVLRSIESA-N 508.659 4.713 30 40 KJEB biogenic C=CCn1c(SCC(=O)Nc2sc(C(=O)OCC)c(C)c2C(=O)OCC)nc2sc3c(c2c1=O)CCC3 96022135 LLSLLPVYHULRSG-UHFFFAOYSA-N 561.707 4.587 30 40 KJEB O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 101311701 QJPGZYHQSGVQIN-FGCSILAJSA-N 522.492 4.568 30 40 KJEB C=CCSc1nnc(NC(=O)c2cccc(S(=O)(=O)N(C)c3cc(Cl)c(OC)cc3OC)c2)s1 103039218 AIUXIWLLKOUGTK-UHFFFAOYSA-N 541.076 4.564 30 40 KJEB COC(=O)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)I)C(F)(F)F)C(F)(F)F 139691608 MBLXLKFIPJPGSA-DMTCNVIQSA-N 567.995 4.862 30 40 KJEB COc1cc(-c2nc3ccc(Br)cn3c2/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)ccc1O 408721052 JECMVEHLBCQRSS-NUGSKGIGSA-N 528.275 4.751 30 40 KJEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 408780842 LYCVSJFFFFFEQU-ZUXOAJPSSA-N 596.730 4.678 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(OC)c(OCc2cccc(F)c2)cc1Br 408944124 GKFYLTOYCZROOS-WQFMICPTSA-N 701.546 4.696 30 40 KJEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc1OC 409225493 OVZDBCFIMNOPDG-GIJQJNRQSA-N 600.793 4.779 30 40 KJEB C=CCOc1c(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409305064 LRKNOKGPYMXUHB-UHFFFAOYSA-N 522.153 4.585 30 40 KJEB CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409305539 NCMWLUVXXNFOAM-QGZVFWFLSA-N 526.505 4.931 30 40 KJEB COc1cc(/C=C2\SC(=S)N(NC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)ccc1OCC#N 409369650 UMAXWPZNHHRSKW-MFOYZWKCSA-N 509.396 4.842 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(OCC(=O)OC)c(OC)c1 1531264932 OCXMMEHCFQKDRK-RPPGKUMJSA-N 628.261 4.549 30 40 KJEB CC(C)(C)c1ccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 8904569 NFLSGDFICNMWDY-CJJGVWJISA-N 502.611 4.874 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 9069086 VBELSXCDXZILNW-NRFANRHFSA-N 522.579 4.737 30 40 KJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(CC)CC)cc1OCC 9313117 XIJXJIQBNYPZFR-LODGOHBISA-N 536.669 4.961 30 40 KJEB C[C@@H](NC(=O)/C(C#N)=c1/s/c(=C/c2ccc(-c3ccccc3)o2)c(=O)n1-c1ccccc1)c1ccccc1 13811480 JMMZTSGZKYWCQU-GGACBNQXSA-N 517.610 4.539 30 40 KJEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(CC)CC)c1 20328095 DDHFHBGJBXDZCR-HRFSGMKKSA-N 504.627 4.885 30 40 KJEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCc1ccccc1Cl 408724282 JMBDLRCVVFODCZ-MLVLOIKZSA-N 515.791 4.831 30 40 KJEB C=CCOc1c(I)cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1OC 408896302 KFOVYXQBKABVCT-UHFFFAOYSA-N 506.336 4.993 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(OC)c1 408945835 HUKYWFNKLZMTOV-WJFBHGNMSA-N 759.523 4.587 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OC)c1OCc1ccc(Br)cc1 408948503 KNVCDMMDILEJAX-SPTQHHDASA-N 683.556 4.557 30 40 KJEB 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(OCC)c1 408957669 UDCXZQOJFRZSAV-IUXVCIAQSA-N 742.580 4.856 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC#N)c(Br)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 409041237 UHZADJKRJIZQCB-PLQXQRLBSA-N 660.974 4.912 30 40 KJEB CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)ccc1OCc1ccc(C#N)cc1 409045227 IBDJWEHDFHEIBE-PYCBVSLESA-N 579.678 4.648 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(OCC)c1OS(=O)(=O)c1ccccc1 409072608 CYIDBKZBLZLABY-LTGZKZEYSA-N 567.019 4.901 30 40 KJEB CC(=O)Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1I 409282287 PIRYPRLKNFHLHW-UHFFFAOYSA-N 515.351 4.856 30 40 KJEB C#CCOc1c(Br)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OCC 409288228 DZRXBYXHSVAPKQ-UHFFFAOYSA-N 533.220 4.777 30 40 KJEB COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)OC(C)C 409289135 FBFLBDUKFYSSIQ-UHFFFAOYSA-N 586.557 4.948 30 40 KJEB COC(=O)COc1cc(Br)c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409293477 YSHAIWYUJHNUFG-UHFFFAOYSA-N 581.261 4.662 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OCC)c(Cl)c1 409309917 NXIWUTABFUDTSE-UHFFFAOYSA-N 506.784 4.589 30 40 KJEB CCOc1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)OC 1531303418 UEJTUTZPBBIREP-WEPAEKJRSA-N 516.392 4.505 30 40 KJEB COc1ccc(Cc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@@H]4c2ccc(OC)c(OC)c2)cc1 2434839 QGZAIBQGMZAPPV-VWLOTQADSA-N 526.593 4.908 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(-c5cc(C(=O)O)ccc5Cl)o4)c(=O)n32)cc1 8445294 VSXNFFPEMXLPLH-ZGOFBEGVSA-N 605.068 4.975 30 40 KJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCCOc3ccccc3C)cc2)cc1 8982786 YEYBUERBYOVHDE-NDEPHWFRSA-N 514.622 4.901 30 40 KJEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(Oc2ccccc2)c1 16741417 ALZSGYKWMFUYED-MHZLTWQESA-N 514.578 4.780 30 40 KJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2O)[C@@H]1c1ccc(Cl)cc1 20309288 DIGIUOHJMYCBFP-FQEVSTJZSA-N 507.812 4.728 30 40 KJEB COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@@H]1CCCO1)[C@@H]2c1coc2ccccc2c1=O 97939754 RVYAGXBJOFFMNY-SGHJWQDXSA-N 541.600 4.885 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@@H]2c2cc(OC)ccc2OC)nc1C 97956787 YRFGYPQILMQRRC-QHCPKHFHSA-N 564.616 4.911 30 40 KJEB Cc1c(CCOC(=O)c2cc([N+](=O)[O-])ccc2Cl)sc[n+]1CC(=O)c1ccc(Br)cc1 101065217 UEILQBHXCAHYFW-UHFFFAOYSA-N 524.800 4.951 30 40 KJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(O)c(OCC)c1 101220583 OGAGRGOGVOQMSO-ONOMSOESSA-N 551.636 4.749 30 40 KJEB CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1 102888309 LFHXSORTISLMLN-MNEKTFPPSA-N 515.610 4.897 30 40 KJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OCC 102895258 GXPYGJROKWVKEJ-BBHOXHGRSA-N 578.643 4.985 30 40 KJEB CCOC(=O)C1=C(C(=O)c2ccc(OC)cc2)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)c2ccc(OC)cc2)=C(C(=O)OCC)N1 104241002 SJHVOVGGICXPNF-UHFFFAOYSA-N 614.607 4.699 30 40 KJEB CC(C)(C)OC(=O)N[C@@]1(C=O)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1 218244068 IEXBJCLBUPDQIA-BBTUJRGHSA-N 514.825 4.505 30 40 KJEB COc1cc(/C=C2/SC(=Nc3cccc(Cl)c3)NC2=O)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 408749218 LPIGQFSEVUCRFJ-CIAFOILYSA-N 545.982 4.916 30 40 KJEB C=CCc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1 408902296 HDQCFVCTPWZKLV-XYGWBWBKSA-N 512.587 4.861 30 40 KJEB COC(=O)COc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc1Cl 408929707 MTUXDBCEWWTBKK-FBIYYNPASA-N 536.437 4.616 30 40 KJEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)c(OCC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1OC 409091527 QZBWICPLKMKMMA-LXYLXTGBSA-N 643.556 4.542 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OCC)c([N+](=O)[O-])c1 409323564 OIOCZAAKVIHHNK-UHFFFAOYSA-N 503.353 4.699 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(O[C@@H](C)C(=O)O)c(OC)c1 1531177736 ASNFQLGDCBOQPJ-JBBSTVMTSA-N 567.234 4.617 30 40 KJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(I)cc1 1531186473 ATMABBILTRLMKG-JJFYIABZSA-N 510.173 4.943 30 40 KJEB CCOC(=O)Cn1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 1531205261 HBPASPISVKKPCB-WKIKZPBSSA-N 509.404 4.857 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(N)=O)c(Br)c1Br 1531329302 QEVONNPHSVPDCE-VBEVILIGSA-N 645.146 4.952 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccc(OCC(=O)OC)cc2)c1C 1531332692 SNKAZUSETFBCBE-WKULSOCRSA-N 551.441 4.953 30 40 KJEB CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(C#N)cc3)ccc2OC)cc1Br 5940575 PQTIZFKLESJNAB-UHFFFAOYSA-N 530.400 4.781 30 40 KJEB O=C(/N=C/NOCc1ccc(Cl)cc1Cl)C1=NO[C@H](CNc2ncc(C(F)(F)F)cc2Cl)C1 12956404 ZQLMWOJUILKAGL-ZDUSSCGKSA-N 524.714 4.894 30 40 KJEB CCOc1ccc(NC(=NCc2ccc3c(c2)OCO3)S[C@@H]2CC(=O)N(c3ccccc3)C2=O)cc1 18205715 JLJGOMNYIRFYSM-XMMPIXPASA-N 503.580 4.847 30 40 KJEB Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 20229963 GNECIMIRFVHUMV-LJAQVGFWSA-N 526.633 4.793 30 40 KJEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@@H]2c2cccc([N+](=O)[O-])c2)c1 59090272 KNHOICLVIFPTTB-AREMUKBSSA-N 527.533 4.914 30 40 KJEB O=C1c2ccc3c4c(ccc(c24)C(=O)N1/N=C/c1cc(Br)cc(Br)c1O)CC3 59474914 ZPGMTLPUFMXSCS-PGGKNCGUSA-N 500.146 4.799 30 40 KJEB C=CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CCCCCCC)c4ccccc43)c(=O)n2[C@@H]1c1ccccc1 102826369 ILFMCEPXGNQUAT-UUALVTFQSA-N 555.700 4.652 30 40 KJEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)ccc1Cl 103078229 QTMOQNGUWZQLIQ-UHFFFAOYSA-N 608.525 4.819 30 40 KJEB C=CCOc1c(Br)cc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1Br 408564517 DGTRPWXMNPKGLW-KLJZETAQSA-N 563.246 4.831 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1Br 409042538 NDBRQGZCPOHOKX-XYOKQWHBSA-N 538.579 4.543 30 40 KJEB C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1I 409095765 ITNRTZPPZWXLLB-OWXSRONMSA-N 769.443 4.886 30 40 KJEB CC(C)/N=C1\S/C(=C/c2cc(Br)c(OCC(=O)O)c(I)c2)C(=O)N1C(C)C 409217060 NPHBUNNIEFHPGR-NBUUZRHISA-N 567.243 4.606 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(I)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OCC 409280073 JKEJWOIQARYEDL-ZDUSSCGKSA-N 628.261 4.683 30 40 KJEB CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)cc1OCC(N)=O 409292444 TUQDJLXQVWBXPE-UHFFFAOYSA-N 561.392 4.717 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409342595 GYEYWIBRVIEREU-MRXNPFEDSA-N 500.024 4.738 30 40 KJEB CCOC(=O)[C@@H](C)Oc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1 1531161986 LDEKFAMDBUTFNN-ZASWBZMTSA-N 500.393 4.669 30 40 KJEB Cc1ccc(S(=O)(=O)/N=C(NCCc2ccccc2)\C(=N/S(=O)(=O)c2ccc(C)cc2)NCCc2ccccc2)cc1 8399052 BFJOMVMFOARGCO-UHFFFAOYSA-N 602.782 4.843 30 40 KJEB O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1O 36162584 PQDVSMKMWBHPGB-TURZUDJPSA-N 516.606 4.503 30 40 KJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 97953986 JFVHWITURIVVTQ-HSZRJFAPSA-N 545.529 4.767 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@@H]2c2ccc(OCC)c(OC)c2)nc1C 102883342 BGRVCMSFCUOVLY-AYWGPLOBSA-N 566.632 4.979 30 40 KJEB C=CCn1c(C)cc(C(=O)COC(=O)c2ccc(OC)c(S(=O)(=O)Nc3cc(Cl)c(OC)cc3OC)c2)c1C 103133595 UHACFRUSKJMOKK-UHFFFAOYSA-N 577.055 4.811 30 40 KJEB COc1ccccc1-c1ccc(C#N)c(SCC(=O)OC2CCN(C(=O)Nc3ccccc3)CC2)n1 215747153 HUPWPGYPEATEIV-UHFFFAOYSA-N 502.596 4.961 30 40 KJEB CCOc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)c(Br)cc1OCC(=O)OC 408761240 DFQYGFCXUOXWHJ-JAIQZWGSSA-N 519.417 4.854 30 40 KJEB C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1cc(OC)c(OC)c(OC)c1)C(C(=O)Nc1ccccc1)=C(C)N=2 408816768 UOYLLINOLBLSHG-HDFSHUSISA-N 674.573 4.674 30 40 KJEB C=CCc1cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc(OC)c1OCc1ccc(F)cc1 408957693 UDUJGUCKLZTCOG-AZZTWFMMSA-N 662.715 4.662 30 40 KJEB C=CCc1cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc(OC)c1OCc1ccccc1 408959196 YSAGEQLGUMDLSN-BGNAGOCASA-N 644.725 4.523 30 40 KJEB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cn(Cc4ccccc4C#N)c4ccccc34)c2=O)=N1 409033638 FYVRWTJJZVRHDJ-SJXDCSIJSA-N 558.663 4.673 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCC)c2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409353717 QDDODGVFSSZJSI-DEOSSOPVSA-N 535.670 4.807 30 40 KJEB O=C(COc1ccc(/C=C2\SC(=Nc3ccccc3)N(Cc3cccnc3)C2=O)cc1Br)N1CCOCC1 409374976 CLROZGAPECOTKB-UWTHTANNSA-N 593.503 4.886 30 40 KJEB COC(=O)c1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3cc5ccc(OC)cc5nc3O)CC(=O)O4)C2=O)cc1 1081801592 WJGOEAQQOCFQPA-JVMMHGLMSA-N 523.497 4.793 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(OC)cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531303401 SMYMBIJLJIUMPJ-FBFVKKPCSA-N 575.416 4.802 30 40 KJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(CC)CC)[C@@H]2c2ccc(OCC)c(OC)c2)cc1 20230617 DZKUKBMJOXCWLE-AREMUKBSSA-N 510.631 4.803 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 33497565 RCXIKXWXILOOEP-LJQANCHMSA-N 507.660 4.747 30 40 KJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl 96298275 COJXGKQUKQSPAT-QFIPXVFZSA-N 510.934 4.512 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(SC)cc1 408781213 ATDZPVZHSLYQJK-AHQATDLNSA-N 597.718 4.568 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(C(C)(C)C)cc4)c(=O)n32)cc1 408842784 BHGYYSMBHMOQMI-OKGRRGNVSA-N 516.663 4.661 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(-c5cccc([N+](=O)[O-])c5C)o4)c(=O)n32)cc1 408854254 AYNPYYZRCODDNX-YNMQQHPQSA-N 585.638 4.840 30 40 KJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 408917643 ZBFYGVSBVLNCMU-FYJGNVAPSA-N 512.540 4.510 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OC)c1OCc1ccc(Br)cc1 408948501 KNVCDMMDILEJAX-DPRDKXMKSA-N 683.556 4.557 30 40 KJEB COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)ccc1OCc1ccccc1C#N 408991030 YRKYCTGJUQAXKD-NHDPSOOVSA-N 501.926 4.774 30 40 KJEB C=CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1OCC 409207252 USFYVUDSWXGATQ-CIAFOILYSA-N 530.986 4.750 30 40 KJEB C[C@H](Oc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1Br)C(=O)O 409282207 OBTLDQLWOMSSLH-LBPRGKRZSA-N 551.235 4.953 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)OC)c(Br)c1 409294243 APPLNKDFEHYVJI-UHFFFAOYSA-N 557.626 4.571 30 40 KJEB CCOC(=O)[C@@H](C)Oc1ccccc1C=Nn1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O 409318497 YLAYVUJXGLELCK-JKSUJKDBSA-N 500.393 4.885 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OCC(N)=O)c(Br)c1Br 409323225 ZRASQJHXCAGAKN-UHFFFAOYSA-N 645.146 4.782 30 40 KJEB COc1c(I)cc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)cc1I 409335613 KSFHFIKLCJYMKR-HVHWSSCQSA-N 568.199 4.779 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409365792 OSWFUTPVTPTKKV-IBGZPJMESA-N 521.643 4.560 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409365793 OSWFUTPVTPTKKV-LJQANCHMSA-N 521.643 4.560 30 40 KJEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Br)cc2)cc1 9349699 FPLFMSATHDYTJV-QFIPXVFZSA-N 501.421 4.624 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCCN(C)C)cc1OC 20065326 FONHQJDRMOPMII-HHHXNRCGSA-N 524.658 4.967 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2OC)C2=C(N=3)c3ccccc3CC2)cc1 40033080 HVVSJBHNDZHHHY-CVXGXVHTSA-N 506.627 4.892 30 40 KJEB O=C([C@@H]1CC(=O)N(CCc2ccccc2)/C(=N\c2ccc(F)cc2)S1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 100084389 XWCPCNWXVRAMBL-LWPYMBBZSA-N 561.639 4.647 30 40 KJEB C=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 101277633 OKUSCSNYTYFBFS-NMSSPVSYSA-N 574.611 4.531 30 40 KJEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2cccc(Br)c2)s1 102657518 AIDJJXUMZQCOKR-ZVRPETLXSA-N 512.385 4.559 30 40 KJEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccc(I)cc1C 112244985 RDSAEDZNPARLAG-UHFFFAOYSA-N 534.423 4.995 30 40 KJEB C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 223453197 XULRWCGCEFXVOL-PMERELPUSA-N 563.695 4.615 30 40 KJEB C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)c1 408831953 WKFYTMSACYUYEF-PHJXOXRPSA-N 548.970 4.559 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCc5ccc6c(c5)OCO6)c(OC)c4)c(=O)n32)cc1 408858243 XYUSUERUAHWMBE-FVUNBJOLSA-N 640.714 4.679 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(OCC)c(OCc3ccc(C)cc3)cc2Br)C(=O)NC1=S 408902764 RDPHZJRSLFVTNO-WOJGMQOQSA-N 515.429 4.548 30 40 KJEB C#CCn1cc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21 408916146 VEAIGTHLNYYFMB-ZYSRDMNZSA-N 549.677 4.585 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)cc(Br)c1OC(C)C 408955196 QBDYCQPCIPTNNY-FFMSWPIDSA-N 684.382 4.519 30 40 KJEB CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc(I)c1OCc1ccccc1C#N 409233683 WAIFVRHSXYCHQU-YDZHTSKRSA-N 652.445 4.681 30 40 KJEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(=O)OC(C)C 409290643 MRVMQGATRKBEHQ-UHFFFAOYSA-N 536.810 4.732 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)Nc1ccccc1C 409308566 XWAPSRWMAFLOJN-UHFFFAOYSA-N 564.396 4.838 30 40 KJEB Cc1cc(Nc2nc(C(=O)N(C)CCCOc3ccc(Cl)cc3)cs2)nc([C@@H]2CCCN(CC#N)C2)n1 585294349 QANSFJKOMJNZOG-LJQANCHMSA-N 540.093 4.883 30 40 KJEB COc1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3ccc(OC)c(OC)c3OC)CC(=O)O4)C2=O)c(OC)c1 1081803256 DTEMKGQALPBFRT-DOUQRPAJSA-N 518.518 4.787 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(OC(C)=O)c(OC)c1 1531339561 ZIXRBMADFDJHNR-BRJLIKDPSA-N 598.235 4.922 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1C 8416097 CUJWEONNSQNYDL-RCXJIHSJSA-N 503.595 4.718 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(OCC)cc1 8416347 MFJQVVBEZZLZNS-RNJDCESWSA-N 533.621 4.808 30 40 KJEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccccc3F)cc2)c1 8856418 DSYSMZGSWJBJGM-MUUNZHRXSA-N 530.596 4.624 30 40 KJEB COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc(OC)c1OC 9354107 HDXMEFUHWSKPFD-MYUZEXMDSA-N 529.589 4.857 30 40 KJEB C=CCOc1c(I)cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2)cc1I 97960000 DQEGOIZRBIZXJC-GOSISDBHSA-N 615.209 4.727 30 40 KJEB C=C(C)COc1ccc([C@H](CC(=O)OC)c2c(O)cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)cc1OC 97971986 IZGIOQFBNMDPOG-KRWDZBQOSA-N 564.543 4.647 30 40 KJEB biogenic CCOC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3)C2)[C@H]1c1cccnc1 103011919 PJPLXPMSFFGWMV-LPPUWEFUSA-N 555.606 4.748 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C 112264270 HTKILWXGEJVSBH-NRFANRHFSA-N 528.034 4.674 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3OCC#N)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408939085 MUADFNQDYOLTPL-RWTNITNYSA-N 769.399 4.697 30 40 KJEB C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)c1 408956743 ZNGJKRQBUUTCBX-CBYYHRJHSA-N 583.504 4.523 30 40 KJEB C#CCOc1c(Br)cc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O 409040625 HENGHPGWLKXEFT-OQLLNIDSSA-N 583.030 4.653 30 40 KJEB COC(=O)[C@H](C)Oc1c(I)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409289029 KNQCMFMQOOAUOZ-ZDUSSCGKSA-N 628.261 4.718 30 40 KJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c(I)c1 409295113 CMTSDYZCOOONRF-UHFFFAOYSA-N 526.172 4.649 30 40 KJEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)ccc1O[C@@H](C)C(=O)O 409331657 HDWUPBMXMYXZPV-HNNXBMFYSA-N 528.403 4.949 30 40 KJEB C=C(C)COc1ccc([C@@H](CC(=O)OC)c2c(O)c(C(C)=O)cc([C@H]3OCc4cnc(C)c(O)c43)c2O)cc1 524730514 LLAMTVWQPVWFLH-YKGWIAGDSA-N 533.577 4.979 30 40 KJEB biogenic CCOc1cc(/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 1529342617 LIZXESAYGOFUMK-OGLKEFEVSA-N 521.411 4.814 30 40 KJEB C#CCOc1c(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc(Br)cc1OC 1531242381 FOBLLBWSDHIKFF-DHRITJCHSA-N 533.220 4.777 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(OC)c1OC(C)=O 1531268550 HYNBPPVUJQIYAV-BRJLIKDPSA-N 506.784 4.971 30 40 KJEB COc1cccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(CCCc3ccccc3)C3=C2C(=O)CC(C)(C)C3)c1 2414085 CJRHJCLCDIELPV-HHHXNRCGSA-N 514.544 4.844 30 40 KJEB C=CCOc1ccc(C(=O)NN2C(=O)c3cc(Br)ccc3N[C@H]2c2ccccc2[N+](=O)[O-])cc1 8432252 CYOKXMKSHSKHMB-JOCHJYFZSA-N 523.343 4.834 30 40 KJEB CCOc1cc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCOC)ccc1O 9462724 DHIVLPUNUAJCNS-HHHXNRCGSA-N 517.578 4.903 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(CC)CC)cc1OCC 20391969 CSYSZSICDFKFPF-MMTVBGGISA-N 534.653 4.894 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 33729157 PBMIEQAYSGNYHN-IBGZPJMESA-N 515.639 4.777 30 40 KJEB C[C@]12C=C/C(=N\OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 35361525 RSSUHIZNGFAGKJ-CAZJTBESSA-N 520.670 4.661 30 40 KJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(Br)cc1 53340028 KPFRHGQBQHBOGF-HSZRJFAPSA-N 529.431 4.531 30 40 KJEB O=[N+]([O-])c1cc(S(=O)(=O)/N=C(\Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c2ccccc2)ccc1Cl 96021938 NEVWRRAVHNDNHE-UHFFFAOYSA-N 578.053 4.753 30 40 KJEB CCOc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 97960224 YAZDBFQTJNJXEU-SUYRBLAESA-N 547.589 4.673 30 40 KJEB O=C1CC(c2ccc(F)cc2)CC(=O)C1=CNC[C@@H]1c2ccccc2CCN1C(=S)NC1CCCC1 100138960 ODVNZTUYZKZCMW-ZTDHTWSHSA-N 505.659 4.731 30 40 KJEB CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](CCC(N)=O)C(=O)O)C2=O)cc1OC 101015099 NFPCTQPNOUCCRK-LKNIZVOHSA-N 522.689 4.743 30 40 KJEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn(CCc4ccc(OC)c(OC)c4)c(=N)c32)cc1 101147636 PVLFAPSRVSFYIY-VWLOTQADSA-N 515.610 4.799 30 40 KJEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)[C@H]3c2ccc(OC(C)=O)c(OC)c2)cc1OC 101220570 MCAKNBUVHVSDJK-SLGOVJDISA-N 593.673 4.968 30 40 KJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 102623639 ZAVRANYWLLCGAE-AYWGPLOBSA-N 545.529 4.611 30 40 KJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)cc1OCC 102867832 HGXQUWZDEYZQMA-ONQGDUAMSA-N 515.562 4.877 30 40 KJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cc(OC)ccc2OC)cc1 102896865 XWCYXASQVDEHOY-CZNAVJSXSA-N 502.567 4.900 30 40 KJEB 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)NCC1CCCCC1 118919112 QEEYDUHHZBDGIS-CFRHILBGSA-N 541.729 4.838 30 40 KJEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1I 408778453 URLXJGSXYHMBCS-CXUHLZMHSA-N 581.204 4.902 30 40 KJEB C/N=C1/S/C(=C/c2cc(I)c(OCc3cccc(F)c3)c(OC)c2)C(=O)N1C 408928907 FWYBLDXIQLFPBY-MDRWVBAWSA-N 512.344 4.550 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(OC)c(OCc2ccc(F)cc2)cc1Br 408941305 CTSKMHJZOKLPNL-WQFMICPTSA-N 701.546 4.696 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCc2ccc3c(c2)OCO3)c(Cl)c1 408947593 JJMNFXNWMYULCP-HQXKZIQUSA-N 687.533 4.822 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCc2ccc(F)cc2)c(OC)c1 408957894 ULJITKUXNOAHOJ-PZTKYJRTSA-N 657.095 4.587 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(I)cc(I)c2O)C1=O 409004439 BDOUTKGLIDCCHU-SXGWCWSVSA-N 661.255 4.771 30 40 KJEB 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)cc1I 409029928 DDNWDPNGSMRXDB-ZDZYTSRMSA-N 844.462 4.523 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCc4ccc(C#N)cc4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409035549 JGQPIDWYTLQJOK-MLCIDIQUSA-N 776.662 4.971 30 40 KJEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OC)c3)C2=O)cc(OC)c1OC 409151778 IBEVHWNZWYWJHJ-JAIQZWGSSA-N 530.986 4.547 30 40 KJEB CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 409304955 UGPFCVDVZVPABX-HZPDHXFCSA-N 530.419 4.894 30 40 KJEB CCOC(=O)[C@@H](C)Oc1cccc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)c1 409318456 YFOMLXGSHGXQPX-JKSUJKDBSA-N 500.393 4.885 30 40 KJEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@H](C)C(=O)O 409323997 QQFBUPQPLORTIE-OAHLLOKOSA-N 558.429 4.958 30 40 KJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)cc1OCC 409338180 FKBREFPNMBIPKF-DEDYPNTBSA-N 564.401 4.930 30 40 KJEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCc1ccc(Br)cc1 409403191 HBXGQCOWUFWGRC-YKTUVVHCSA-N 560.242 4.940 30 40 KJEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OC[C@H](O)CN2C(=O)c3ccccc3S2(=O)=O)cc1 8439366 HOXQHRRBLUPKHZ-HXUWFJFHSA-N 605.709 4.671 30 40 KJEB Cc1cccc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2-c2ccccc2)c1 9159132 ZEPLOOWGLNHLKB-NINGPYJVSA-N 506.414 4.656 30 40 KJEB COc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1OC 20123448 HPCXPFNJSIBWTH-LZJCXSABSA-N 509.624 4.849 30 40 KJEB CC(C)c1cc(N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)n2c(nc3ccccc32)c1C#N 50860654 QAORFPSNNIMGIZ-UHFFFAOYSA-N 544.500 4.817 30 40 KJEB N#CCCN(CCC#N)c1ccc(/C=C2\N=C(c3cc([N+](=O)[O-])ccc3Cl)N(S(=O)(=O)c3ccccc3)C2=O)cc1 73275541 QWKSIPIXHVKNIR-ITYLOYPMSA-N 589.033 4.901 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC 97969326 JFQYOFQXNAYQGF-LJAQVGFWSA-N 566.695 4.738 30 40 KJEB C=C(C)C(=O)OC1C[C@@H](C(O)(C(F)(F)F)C(F)(F)F)C[C@H](C(O)(C(F)(F)F)C(F)(F)F)C1 103548395 ICURIFUTRQEJPA-YUMQZZPRSA-N 500.276 4.602 30 40 KJEB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccc(Cl)cc1)N1C=CC(C(=O)c3ccccc3)=C[C@H]21 103993376 RZCRIPGWOLRUCK-WSEBHVOGSA-N 583.984 4.635 30 40 KJEB CCOc1cc(Br)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)cc1OCC 226813363 MDTXSEUMNYDRFO-CUDUURPZSA-N 682.659 4.984 30 40 KJEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc(I)cc1OC 408940022 NUMAQPWJAXHWIF-LMSRTUJASA-N 674.557 4.764 30 40 KJEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Br)cc1OCC(=O)OC 409070366 FRTNBNRRNPHEHH-PGGKNCGUSA-N 520.258 4.773 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)Nc2ccccc2C)c1 409280019 JBQRFZMNTZFNDE-UHFFFAOYSA-N 519.399 4.930 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(OCC)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409286533 YWMGANZXQJUAFS-SFHVURJKSA-N 536.585 4.964 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCc1ccc2c(c1)OCO2 409299157 YTYLPQPKNNMGQA-UHFFFAOYSA-N 549.425 4.977 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)C(=O)O)c(Br)c1 1531230481 VXSWHQYSCROTQL-CJCQAYSXSA-N 551.235 4.998 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(O[C@@H](C)C(=O)OC)c([N+](=O)[O-])c1 1531249417 HJBMJYXWRHMZHB-UQJRAWQTSA-N 610.259 4.995 30 40 KJEB C=CCOc1c(Br)cc(/C=C2/C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1OC 9311692 BGUVVLVKTUCQKP-DHDCSXOGSA-N 507.793 4.507 30 40 KJEB O=C(C1=C[C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 33698725 NXADPDOIJIXCOX-FXSWLTOZSA-N 508.961 4.718 30 40 KJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(OCc2ccccc2)c1 53335378 VDMWKBSRRQEINZ-GDLZYMKVSA-N 542.632 4.957 30 40 KJEB C=CCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O 409068769 VHSJMEOXRKPMRL-LDADJPATSA-N 550.374 4.540 30 40 KJEB CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC#N)c(OCC)c3)C2=O)ccc1Cl 409163312 PMEPGGBPWLDLBX-XKZIYDEJSA-N 558.012 4.883 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)Nc2cccc(F)c2)cc1 409280473 BKIJGOIEAALTDB-UHFFFAOYSA-N 523.362 4.760 30 40 KJEB CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1Br 409285773 OHJBHSUHJSXFJP-CYBMUJFWSA-N 551.235 4.697 30 40 KJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OCC#N 409298988 YEOYIKRGIDUNGS-UHFFFAOYSA-N 585.050 4.786 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409358436 UACGODBCCPEYRP-MRXNPFEDSA-N 500.024 4.656 30 40 KJEB CC(C)(C)OC(=O)/N=C(\c1ccc(C(=O)N2CCNCC2)cc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C 504352863 QPICORHASAMOSN-ZTKZIYFRSA-N 532.638 4.586 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1OCC(=O)OC(C)C 1531327030 VNBFIKNXRZCQDR-MZJWZYIUSA-N 530.419 4.723 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@H]2c2ccccc2OC)nc1C 9018995 PDVSCLPDFZFRML-OAQYLSRUSA-N 522.579 4.737 30 40 KJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(OCc2ccccc2)c1 9464745 BTVMSJWSJICNQL-MHZLTWQESA-N 515.562 4.652 30 40 KJEB COc1ccc(CCN2C(=O)[C@@H](CC(=O)Nc3ccc(C(=O)O)cc3)S/C2=N\c2ccccc2F)cc1 9849812 PXJVGNJYNXWVCC-JVEWKGNHSA-N 521.570 4.736 30 40 KJEB Cc1ccc(S(=O)(=O)OC[C@H]2OC[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1 85897599 DHQKUKUEQIGBNB-LTXXGDHTSA-N 630.671 4.776 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C 97959616 ZJMYGJQKPOXEDE-CWSBKQHBSA-N 546.601 4.994 30 40 KJEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc([N+](=O)[O-])cc1 102483757 HTNAPMCPODMODL-UUALVTFQSA-N 529.593 4.856 30 40 KJEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCN(C)C)c1 102509250 RMYCTNOUQIZNDH-MOBKVPTQSA-N 501.421 4.611 30 40 KJEB Cc1cc(N2C(=O)NC(=O)/C(=C\c3cc(I)c(OCC#N)c(I)c3)C2=O)ccc1Br 408760707 DNIJDCLVBAOBSF-NTUHNPAUSA-N 692.045 4.536 30 40 KJEB C=CCc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc(Br)c1OCC(=O)O 408769149 OWAPMMUZWJHDSZ-JDDNKDTNSA-N 503.418 4.803 30 40 KJEB CCOC(=O)c1ccc(COc2c(Br)cc(/C=N\N[C@H](O)COc3ccc([C@@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)cc2[N+](=O)[O-])cc1 408946821 IQGQJFKDHPEOJW-KZNUISKVSA-N 770.590 4.634 30 40 KJEB COc1ccc(N=C2NC(=O)/C(=C\c3cccc(OC)c3OCC(=O)Nc3ccc(C)cc3)S2)cc1 408968203 ZZMFHVGGKFNDTN-HZHRSRAPSA-N 503.580 4.921 30 40 KJEB CCOc1cc(/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 409044098 NSPPRXZXEXCZHI-XGPJGNFLSA-N 521.411 4.814 30 40 KJEB C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)c(OCC)cc2Br)C(C(=O)OCC)=C(C)N=3)c1 409092717 VZFMJPJXTJKUGS-JAYSWQADSA-N 613.530 4.533 30 40 KJEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C#N)cc4)cc3)c(=O)n2[C@H]1c1ccccc1OC 409100328 VFCNLLPMKMPNDS-OGMUYLFESA-N 592.721 4.563 30 40 KJEB 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)cc1 409177677 HVQBKRSWHPQPHR-AZZIRKFSSA-N 579.656 4.585 30 40 KJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC#N)c([N+](=O)[O-])c1 409289999 JKHZODYYHLGRNQ-UHFFFAOYSA-N 504.728 4.629 30 40 KJEB C=CCc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)N1CCOCC1 409292936 GDKGWWWIVGSUGE-UHFFFAOYSA-N 608.651 4.675 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)Nc2ccccc2)c([N+](=O)[O-])c1 409294596 BITMGMPCANWGRA-UHFFFAOYSA-N 570.787 4.929 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC#N)cc1Br 409323872 PZWVHHQIGVMRKG-UHFFFAOYSA-N 534.208 4.667 30 40 KJEB Cc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1ccc(OCC(=O)N2CCOCC2)cc1 409405434 UPOSVHKWNZOKDA-UHFFFAOYSA-N 561.642 4.591 30 40 KJEB 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)ccc2nc1N1CCOCC1 524729437 TXGZIBPRGOXINE-GVCWYFOZSA-N 667.111 4.832 30 40 KJEB biogenic CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cn(CC(=O)N3CCCC3)c3ccccc23)C1=O 5947865 FFISPKHWANOTSZ-KQWNVCNZSA-N 501.608 4.807 30 40 KJEB COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1cccc(Br)c1 12555409 CFASWLPJBYEDFD-LPYMAVHISA-N 505.350 4.613 30 40 KJEB Cc1cc(C)nc(N/C(=N\S(=O)(=O)c2ccc(Cl)cc2)Nc2ccc(CC(=O)OC(C)C)cc2)n1 13879868 AMTLPKLRAJIRIR-UHFFFAOYSA-N 516.023 4.510 30 40 KJEB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)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 79221062 IBVOOZDRGGOZSS-BMKDPJBMSA-N 646.781 4.524 30 40 KJEB biogenic O=C(Cn1cc(/C=C2\S/C(=N/C3CCCC3)N(C3CCCC3)C2=O)c2ccccc21)N1CCOCC1 103686211 FSGXYIRWZKDHOA-JLYGMLMHSA-N 506.672 4.658 30 40 KJEB CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=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 306120984 ATEBXHFBFRCZMA-XHUHACKSSA-N 847.019 4.616 30 40 KJEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)cc1OCC 408723235 RRAMICNAMPZDHP-CXUHLZMHSA-N 521.820 4.897 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2cccc(C)c2)c(Br)c1 408954156 PHBXNDOVJMCSMP-MCOUPYJHSA-N 667.557 4.857 30 40 KJEB C=CCc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)N1CCOCC1 409285081 SQPHHKQPHDSDAK-UHFFFAOYSA-N 578.625 4.667 30 40 KJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O 409289685 HPXPYHBDHZZORT-LLVKDONJSA-N 537.754 4.578 30 40 KJEB CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(=O)N1CCOCC1 409311677 HBWIMKINVLPQSF-KRWDZBQOSA-N 605.917 4.844 30 40 KJEB Cc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(C)n1-c1ccc(OCc2cccc(C(=O)O)c2)cc1 409360602 BDGIYNVTWSZSBR-UHFFFAOYSA-N 508.534 4.669 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N[C@H](CCSC)c3nc(C4CC4)no3)C[C@H]1C)C2=O 604405339 RFUAXHBCMFKCME-VNFRKBOCSA-N 534.034 4.508 30 40 KJEB biogenic COc1c(Br)cc(Br)cc1/C=N/Nc1nc(Nc2ccc(F)cc2)nc(N(C)C)n1 30072452 YWJZTZKOOAWDBZ-AUEPDCJTSA-N 539.207 4.800 30 40 KJEB Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)c(C(F)(F)F)c2)cc1 32508012 FSQNJLGRIHDTPB-UNNKNQQXSA-N 502.967 4.511 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccc([N+](=O)[O-])c4)[C@H]3c3ccc(O)cc3)c2c1 35165277 KTZFGUHYZGEBMG-RUZDIDTESA-N 513.506 4.611 30 40 KJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1OCC 97952958 SVBFXLJPHHEEFY-MHZLTWQESA-N 530.577 4.819 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2cc(Br)c(O)c(OC)c2)nc1C 97955076 FXKSGRRFCPGUPU-NRFANRHFSA-N 643.468 4.825 30 40 KJEB CC(C)c1ccccc1N1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 101316761 UQVXEUOFNCCMLY-NIZLWHRFSA-N 557.738 4.547 30 40 KJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(CC)CC)cc1OCC 102894641 WYKTWFBKZDJOSL-DFXXOVSGSA-N 552.668 4.799 30 40 KJEB O=S(=O)(/N=C(\c1ccccc1)N1CCCN(/C(=N/S(=O)(=O)c2cccs2)c2ccccc2)CC1)c1cccs1 102937262 GQIIXIIJMHZNBN-TUUFZWAFSA-N 598.797 4.789 30 40 KJEB CN(C)S(=O)(=O)c1cccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2CCC2=CCCCC2)c1 102962542 NNRDGXQEJWCZDU-HZVWYJMBSA-N 540.711 4.788 30 40 KJEB N#Cc1ccccc1OCC(=O)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Br)cc2)c1 102994329 UGGWLIWCXOUUCM-UHFFFAOYSA-N 520.792 4.792 30 40 KJEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1I 150367184 CECLIUBVSZPXGF-RIYZIHGNSA-N 634.595 4.780 30 40 KJEB COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=C(C(=O)c4ccccc4)C=CN2[C@H]3C(=O)c2ccc(Br)cc2)cc1 253487966 UNWJUYYXCJWMEJ-LGTXBLIGSA-N 583.438 4.836 30 40 KJEB CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(-c4ccc(Br)cc4)o2)C(C(C)=O)=C(C)N=3)ccc1O 408730603 RSCBLWBXGJVENU-KEQCBNTKSA-N 579.472 4.951 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCc3ccccc3C#N)c(=O)n2[C@H]1c1ccc(C)cc1 408829626 OHAKFTBADYHCDS-PKYOQBLNSA-N 579.678 4.566 30 40 KJEB CCOc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc(Cl)c1OCC#N 408845757 HHQUMCXJDVZJBG-XYOKQWHBSA-N 510.786 4.779 30 40 KJEB COc1cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc(Br)c1OCC#N 409033741 PHCVPPDCPLODBT-BJMVGYQFSA-N 516.220 4.862 30 40 KJEB CCOC(=O)COc1ccc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc1I 409240994 WAYNSFHWUXUBJJ-OYPKHVMMSA-N 566.417 4.866 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409287693 YCNXDVFNDRFIPT-KRWDZBQOSA-N 556.531 4.939 30 40 KJEB N#Cc1c(NC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)sc2c1CCCCC2 3292885 KIROWYDMPVTWBZ-UHFFFAOYSA-N 509.609 4.713 30 40 KJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OCC)c(OCC)c2)cc1 20219470 DTVFBZAOQCLZTF-SANMLTNESA-N 510.631 4.803 30 40 KJEB O=C(C[n+]1nc(CNc2ccc(Br)cc2)n2c1CCCCC2)c1ccc(Br)cc1 26441530 DAOUAGYECSBXSM-UHFFFAOYSA-N 519.261 4.917 30 40 KJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC 96295625 WHKAPUDCSHNZDZ-AREMUKBSSA-N 519.598 4.748 30 40 KJEB COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc(OC)c1OC 102511511 FTIRFAVJGHHGEI-XVTRYDTASA-N 515.562 4.658 30 40 KJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 102523892 SCJYKCMXCMHZPV-ZHJYXLETSA-N 526.633 4.962 30 40 KJEB CCOc1ccccc1/N=C1/S[C@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)C(=O)N1[C@@H](C)COC 102961481 SXQSFSNOCPNNBW-AXESUUHBSA-N 520.995 4.642 30 40 KJEB O=C(C1=C[C@H]2[C@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1 103540554 BYNUOZWWDPQLIV-ROXDYWFKSA-N 571.402 4.966 30 40 KJEB CCCC[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 118934106 QUDYJUDXMKCRBJ-HKBDABDVSA-N 571.759 4.791 30 40 KJEB COc1ccc(-n2c(=O)/c(=C\c3ccc(OC)c(OC)c3OC)s/c2=C(/C#N)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 150470277 POCDQXPGVSLATJ-PBHUFMQGSA-N 646.043 4.747 30 40 KJEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1I 408722605 LZNAXECVILIGJV-RIYZIHGNSA-N 650.663 4.945 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4C#N)c(OCC)c3)c(=O)n2[C@H]1c1cccs1 408770550 YVEKCFPTGPCOAV-FUFNRSNVSA-N 585.707 4.709 30 40 KJEB 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(c3ccccc3Cl)C(=O)[C@H]12 408866227 GEQVAWMHYCEIHW-KHIQXRGASA-N 574.036 4.684 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cn(Cc2ccc(Cl)cc2)c2ccccc12 408940647 CELDTIKLNWPSFH-BQWLSSAGSA-N 632.117 4.864 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(OCc2ccccc2C#N)c(OCC)c1 408955461 QMHUSHQDVCCLQD-QRQPCBDQSA-N 769.593 4.661 30 40 KJEB CCOc1cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccc(Cl)cc1 408957830 UIQRVKFXQFXGCK-POTNBDKBSA-N 653.132 4.838 30 40 KJEB C#CCOc1ccc(/C=C2\SC(Nc3ccccc3)=C(C(=O)OCC)C2=O)cc1I 408998703 BUXANVXQGKBUPV-RGEXLXHISA-N 531.371 4.847 30 40 KJEB C=CCOc1c(I)cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1OC 409138469 CFEOZBAMCFIKAX-BOPFTXTBSA-N 554.793 4.918 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(C)(C)C)c([N+](=O)[O-])c1 409297655 UQNKTGVAROHMFQ-UHFFFAOYSA-N 517.380 4.945 30 40 KJEB NC(=O)COc1ccc(Br)cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409307737 VYTLMALDWVMVGW-UHFFFAOYSA-N 545.315 4.591 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1OCC(=O)O 409313121 HGRBUVUMYVKKKO-UHFFFAOYSA-N 567.234 4.618 30 40 KJEB C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 409347611 QHQIYJIZFCPDPJ-UHFFFAOYSA-N 501.008 4.993 30 40 KJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1OCC(=O)Nc1ccccc1F 409409434 VFGHDPGQAPZTJZ-MFRYECHYSA-N 590.833 4.799 30 40 KJEB COc1cc(/C=N/N2C(=O)c3ccccc3N[C@]2(C)c2cccc([N+](=O)[O-])c2)cc(Br)c1O 2188473 WBBDRLYXNCTPRP-SKZKPWFZSA-N 511.332 4.846 30 40 KJEB COc1cc(-c2nnc(SCc3ccc(C#N)cc3)n2-c2ccc3c(c2)OCO3)cc(OC)c1OC 30947837 FPYQSZSCAIEYFH-UHFFFAOYSA-N 502.552 4.853 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 33732713 HPDSCQMNVJNPLP-SFHVURJKSA-N 501.612 4.848 30 40 KJEB CCCOc1c(I)cc(/C=N/N2C(=O)c3cccc4cccc(c34)C2=O)cc1OC 59484489 JNGXCMVSRMRCLN-DHRITJCHSA-N 514.319 4.872 30 40 KJEB COC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccs1 100171976 ILTMJBHKAOVYKG-QUURXOELSA-N 544.629 4.504 30 40 KJEB NC1=C(c2nc3ccccc3s2)C(=O)C[C@@]1(c1nc2ccccc2s1)n1cnc2ccccc2c1=O 101778762 YKWCRAHWBPSXIF-HHHXNRCGSA-N 507.600 4.702 30 40 KJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1C 102516576 XLSHAFTXDXQHKH-TXTDGAROSA-N 528.605 4.550 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@@H]2c2cccc(OC)c2OC)nc1C 102524002 UQUAHUIDPLHGNW-MRJHHRETSA-N 552.605 4.589 30 40 KJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCCN(C)C)cc1 102721457 AIMTVVMTTVBAIY-DFXXOVSGSA-N 514.622 4.956 30 40 KJEB C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(C)N=3)cc1Br 163646226 NMCNWPIJDARODH-RWTNITNYSA-N 678.399 4.905 30 40 KJEB C=CCOCN1c2cc(OC)c([C@]3(C(=O)OC)C[C@H]4CN(CCc5c3[nH]c3ccccc53)C[C@](O)(CC)C4)cc2[C@]23CCN4CC=C[C@](CC)([C@H](OC(C)=O)[C@](O)(C(=O)OC)[C@@H]12)[C@@H]43 263601648 LJEQSFCYKADFEK-NFRCDWNPSA-N 867.053 4.521 30 40 KJEB N#Cc1ccccc1OCC(=O)N1N=C(c2ccc(Br)cc2)C[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)F 408564008 UKOIBNXKCZWEIG-GOSISDBHSA-N 568.243 4.858 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(-c5cccc([N+](=O)[O-])c5C)o4)c(=O)n32)cc1 408854253 AYNPYYZRCODDNX-ASZNLBCTSA-N 585.638 4.840 30 40 KJEB CCOc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)ccc1OCC(=O)Nc1ccccc1OC 409018658 HYVNEYLXNCBTKI-FJEPWZHXSA-N 532.622 4.644 30 40 KJEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 409111183 ARQMNTOJKWPZLR-UHFFFAOYSA-N 518.422 4.743 30 40 KJEB COc1ccccc1N1C(=O)/C(=C/c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C(=O)NC1=S 409174593 VFIMNPJPPJSNOD-CPNJWEJPSA-N 516.648 4.746 30 40 KJEB COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(Br)cc1O[C@H](C)C(=O)O 409285772 XIQVHPYLYLYABB-GFCCVEGCSA-N 581.261 4.962 30 40 KJEB COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)N1CCOCC1 409286518 YYMPIESZTUHYQK-UHFFFAOYSA-N 573.005 4.592 30 40 KJEB NC(=O)COc1ccc2ccccc2c1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409294315 OIBIOGWMJASIPD-UHFFFAOYSA-N 516.479 4.982 30 40 KJEB COC(=O)COc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Br)cc1[N+](=O)[O-] 409297288 KEBXUHWCYXYQTN-UHFFFAOYSA-N 596.232 4.561 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1c(F)cc(F)cc1Br 409358577 MCIPTCYWZUKUBK-UHFFFAOYSA-N 556.820 4.819 30 40 KJEB C=CCc1cc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(=O)OC 1531235822 CDSVLIILPGGLEP-RWPZCVJISA-N 542.430 4.673 30 40 KJEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1OCC#N 1531383901 SHXTZVHACUNBBI-LQKURTRISA-N 550.356 4.851 30 40 KJEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc(Br)cc2)s1 9330022 HPCBNQSDSXBESV-WYRIXSBYSA-N 512.385 4.715 30 40 KJEB COc1ccc(N/N=C2\C(=O)N(c3nc(-c4ccc(OC)cc4)cs3)N=C2c2ccc([N+](=O)[O-])cc2)cc1 101430777 YDSGBWUEIXCDTP-OLFWJLLRSA-N 528.550 4.955 30 40 KJEB C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c1 408776217 VJLZUQWBSZUDCI-LMKKRCETSA-N 540.616 4.640 30 40 KJEB CN1C(=O)/C(=C/c2cc(Cl)c(O)c(Br)c2)S/C1=N/c1ccc(N2CCOCC2)cc1 408930511 XZJRMXGEKLYSIE-FKHPOCDDSA-N 508.825 4.879 30 40 KJEB 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(I)c1 408954882 PPFBTKXDADLCGH-RILWXKFZSA-N 870.435 4.694 30 40 KJEB C#CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)c(OCC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1OC 409081448 OHKJKHZBRLUARR-DJTCXORXSA-N 767.436 4.593 30 40 KJEB C=CCN1C(=O)N/C(=C/c2cc(I)c(OCc3cccc(C)c3)c(OCC)c2)C1=O 409124266 AMSWQZZURXOEOY-XDHOZWIPSA-N 518.351 4.656 30 40 KJEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OCC)c3)C2=O)cc1OC 409174159 LQRVONOPDAEVCR-RGVLZGJSSA-N 654.866 4.817 30 40 KJEB C=CCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1OC 409241147 JBJRCUXWIFWNHH-UNOMPAQXSA-N 580.400 4.548 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC 409285094 SRJGUQXKUNADHK-CYBMUJFWSA-N 536.810 4.596 30 40 KJEB NC(=O)COc1c(Br)cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409287943 AYPQHOXGFJTBAD-UHFFFAOYSA-N 596.781 4.880 30 40 KJEB C#CCOc1c(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Br 409295343 QPZYZGFSTWCCEI-UHFFFAOYSA-N 554.036 4.887 30 40 KJEB COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC#N 409306820 QGLXKSPTNBVNRI-UHFFFAOYSA-N 534.208 4.838 30 40 KJEB COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409308292 WUIAMIYPNVHYAK-MRXNPFEDSA-N 542.504 4.549 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)Nc2ccccc2)c([N+](=O)[O-])c1 409308945 ZMAKVFLSKHKANF-UHFFFAOYSA-N 580.395 4.538 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 409324445 SWIJTRRUCMJILL-HZPDHXFCSA-N 560.445 4.902 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 1531269306 XAEDAUUTONNTIP-WPSVBWTFSA-N 545.390 4.793 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(=O)N2CCOCC2)c(Cl)c1 1531297575 JMIRHEYTUVMGTP-IPPBACCNSA-N 596.309 4.928 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCc2ccccn2)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C 1547138895 HRUJMKZNMCKYGL-PDVHPOCTSA-N 621.042 4.706 30 40 KJEB biogenic CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)cc1OCC 9374632 MLKXVFYBLDRBEP-WXTAPIANSA-N 509.599 4.812 30 40 KJEB CCOc1ccccc1/N=C1\S[C@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)C(=O)N1[C@@H](C)COC 16035488 SXQSFSNOCPNNBW-IEADLKHPSA-N 520.995 4.642 30 40 KJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 16701270 BPZBJBMIBZVZGZ-HHHXNRCGSA-N 517.578 4.816 30 40 KJEB COC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3F)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1 97960349 YDXPCRZDPYKWNY-MEXAFARESA-N 565.623 4.833 30 40 KJEB C#CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1OC 100992529 NSVAFZJFECBDDN-CIAFOILYSA-N 529.412 4.707 30 40 KJEB CCCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(C)C)c1 102647818 WNZYLEOHGMPFEH-HGZLRSGXSA-N 506.643 4.952 30 40 KJEB CCOc1cc(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)cc(Br)c1OCC(N)=O 408864286 VAZHUWGCTILXDK-IUXPMGMMSA-N 524.824 4.565 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)c(OCc2ccccc2)c(OCC)c1 408942594 DVBRVGWXJDRWPP-LKSGBPKWSA-N 744.583 4.789 30 40 KJEB C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2cc(Br)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)c1 409033532 FLDQXISQOOQHKS-MKWGYRPRSA-N 597.531 4.914 30 40 KJEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)c(=O)n2[C@@H]1c1ccccc1OC 409094397 CYKHZBCPRVCXJF-UDHMSBBDSA-N 615.759 4.987 30 40 KJEB C#CCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(Cl)cc1)C(C(=O)N(CC)CC)=C(C)N=2 409104282 HFROAWXCJWQTLH-OWXSRONMSA-N 598.950 4.532 30 40 KJEB COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)ccc1OCc1ccccc1C#N 409171971 FZDMPMLYIZQGMF-UCQKPKSFSA-N 501.589 4.692 30 40 KJEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccc(F)cc1 409304982 LJBWNUJAGUPWQT-UHFFFAOYSA-N 598.385 4.813 30 40 KJEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(I)c(OCC(N)=O)c(OC)c2)cc1C(C)C 409306232 OPTQRDQHAPXDCC-UHFFFAOYSA-N 640.478 4.863 30 40 KJEB Cn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 409357070 IOYSSBKRYLNZON-UHFFFAOYSA-N 535.482 4.846 30 40 KJEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCc1ccc(Cl)c(Cl)c1 409409491 VQKKOGJRXCCCRI-LATRNWQMSA-N 516.337 4.630 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCc2ccc(S(N)(=O)=O)cc2)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547138935 IEODZBJDEVLQQE-HXKMSDEXSA-N 701.219 4.952 30 40 KJEB biogenic Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(c3cccc(Cl)c3)CC2)cc1 2194908 YVXAYPYOZALBJZ-VWLOTQADSA-N 518.042 4.957 30 40 KJEB COc1ccc(CCN2C(=O)[C@@](NC(=O)c3ccc(C)cc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1OC 8445413 DJEYYUGYNBMWLL-MUUNZHRXSA-N 544.570 4.771 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 9357858 POICRCYVXMESIP-NRFANRHFSA-N 520.563 4.594 30 40 KJEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2cccc(Br)c2)s1 9510464 GAWGLNABZPUJTC-WYRIXSBYSA-N 512.385 4.715 30 40 KJEB COc1cc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(CCc3ccccc3)C(C)=C2C(=O)c2ccccc2)cc(OC)c1OC 98005896 UOGZLBSWPZYAAP-PMERELPUSA-N 582.575 4.985 30 40 KJEB COC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccccc3)C2)[C@@H]1c1ccsc1 100173675 OFSDVRCUTGJGQG-AKIFATBCSA-N 532.593 4.634 30 40 KJEB COCCN1C(=O)/C(=C\c2cc(Br)c(OCC(=O)O)c(Br)c2)S/C1=N\c1ccccc1 100275219 KUGIWPBSFZYPJX-NETVRMAUSA-N 570.259 4.925 30 40 KJEB Cc1cc(Br)cc(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 101313310 SCXVLXUGVQSGNY-TYQSZFKBSA-N 622.607 4.803 30 40 KJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)cc1OCC 102564507 IDXPWGSYMZHZIJ-ONQGDUAMSA-N 530.577 4.662 30 40 KJEB COc1ccccc1[C@H]1[C@@]2(C#N)CN(c3ccccc3)C[C@@]1(C#N)C1=NCN(c3ccccc3)CN1C2=S 102803595 SIPHZQAELDGGRL-KXTWMDTESA-N 518.646 4.796 30 40 KJEB CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(C)C)cc1OCC 102878067 PANRTMOTATWIRB-FGEDTZIGSA-N 536.669 4.961 30 40 KJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(SCc4ccccc4F)s3)[C@@H]2c2cccnc2)o1 102890187 NNTVYTNHRSJCFL-LFVOPCPISA-N 508.556 4.892 30 40 KJEB Cc1cccc2c1NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(N)=O)N=C2c1cccc(F)c1 207704741 SRJNRAQUSAVENA-GSHUGGBRSA-N 574.497 4.769 30 40 KJEB investigational CCOc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)ccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 408762850 LLNNEBLXIOIOQY-HMAPJEAMSA-N 525.564 4.653 30 40 KJEB COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(I)cc(I)c4OCC#N)c(=O)n32)c1 408771938 KEQSNTFFVTVYMW-RISWYLRJSA-N 788.405 4.994 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O)c([N+](=O)[O-])c1 409306096 YJCBJGGHCHENIM-SNVBAGLBSA-N 524.169 4.931 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409355453 CJCULYBYCARNRI-XMMPIXPASA-N 507.660 4.947 30 40 KJEB Cc1ccc(NC(=O)COc2c(Br)cc(Cl)cc2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 409405395 GXDUCXPSPSSXPQ-YKTUVVHCSA-N 542.817 4.569 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(OC)cc1OC 678684 MQDOYCRTSRDRGQ-CLYVBNDRSA-N 507.583 4.646 30 40 KJEB C=CCc1ccc(OCCOc2ccc(/C=c3/sc4nc5ccccc5n4c3=O)cc2OC)c(OC)c1 9465008 GCJMFOMJIWVOBM-OVVQPSECSA-N 514.603 4.660 30 40 KJEB C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C2=C(N=3)c3ccccc3CC2)c1 58856753 WHYWCLZVHJPQBJ-HSUOJCLFSA-N 506.627 4.892 30 40 KJEB C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)/C(O)=N/S(=O)(=O)C1CC1 95627968 XRWSZZJLZRKHHD-RPABVHLTSA-N 748.299 4.694 30 40 KJEB in-man Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccc(O)cc3)cc2)c1 97952369 XNDPIOOYKWGSPM-GDLZYMKVSA-N 542.632 4.580 30 40 KJEB 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(Cl)c1 101314551 SNVMRGURXROUQP-XNDAWQROSA-N 584.547 4.731 30 40 KJEB CCOC(=O)c1sc(N/N=C(\C(C)=O)C(=O)Nc2sc3c(c2C(=O)OCC)CC[C@H](C)C3)c(C(=O)OCC)c1C 103006949 WFJLEJFQSSCWHH-VYKBWVGWSA-N 591.708 4.769 30 40 KJEB COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2ccc(OC)c(OC)c2OC)C4=O)cc2c1OCO2 253401919 FXTTXGYZCLVRPF-WZIKDTQPSA-N 532.501 4.507 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCc2ccccc2)c(OCC)c1 408939129 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QLZZPFUJBCEGOA-PPDIBHTLSA-N 550.837 4.943 30 40 KJEB Cc1ccccc1OCCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN(C)C)cc1 9007970 HOFWKDUUDZZDJQ-TXTDGAROSA-N 514.622 4.826 30 40 KJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccccc2)cc1 9007993 PQQIVPZEWSXUNC-OAQYLSRUSA-N 504.564 4.976 30 40 KJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]3c2ccc(OC(C)=O)c(OC)c2)cc1OC 101220575 MCAKNBUVHVSDJK-FWUCURJTSA-N 593.673 4.968 30 40 KJEB CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1OCC 102625832 HQDKHAUDTKGVHL-KXDYMIPJSA-N 522.642 4.571 30 40 KJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OC 102876728 MNKHMMVJUXBPKA-HOGKFDNTSA-N 552.605 4.589 30 40 KJEB NC(=S)N/N=C(/C(=O)Nc1ccc(Cl)c(Cl)c1)C1=NN(c2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)CC1=O 104294898 ZBRGNYWRFMEJDS-UGTHSLDDSA-N 584.445 4.606 30 40 KJEB C=CCSc1nnc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)s1 222660200 MFIPFRIYJIZOMY-UHFFFAOYSA-N 515.469 4.957 30 40 KJEB O=C(Cn1cc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccco3)C2=O)c2ccccc21)N1CCOCC1 253482269 MJEUQPXXEKQEFI-SBZDMIGCSA-N 526.618 4.897 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1c(OCc2ccccc2C#N)ccc2ccccc12 408959056 YDVBBPZMXQCKOG-QWSDIWATSA-N 649.704 4.811 30 40 KJEB CCN1C(=O)/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)S/C1=N\c1ccc(Br)c(Cl)c1 409009419 FMYDSGSKBADXMH-BXHPTCRHSA-N 564.889 4.964 30 40 KJEB C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)c2ccc([N+](=O)[O-])cc2)C1=O 409274532 PEDFWSWFNDRZAU-YBFXNURJSA-N 503.330 4.841 30 40 KJEB COC(=O)COc1c(OC)cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1OC 409285955 PHMOBPQRBYMRMG-UHFFFAOYSA-N 541.482 4.534 30 40 KJEB COc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OCC(=O)Nc1ccccc1F 409299510 SUEOFTHHMHHEJR-UHFFFAOYSA-N 539.361 4.515 30 40 KJEB CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)ccc1O[C@@H](C)C(=O)OC 409306564 QXUTZSBKLUTBCK-HNNXBMFYSA-N 516.392 4.504 30 40 KJEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)c1O[C@@H](C)C(=O)O 409402166 GSZCKNSVEUKKFU-HNNXBMFYSA-N 522.355 4.569 30 40 KJEB COc1cc(C(=O)Oc2c(Br)cc(Br)cc2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OC 409410248 UIUDLPDZGUJRJD-BKOMJCAWSA-N 634.277 4.598 30 40 KJEB CCOc1ccc(/C=N\N=c2/[nH][nH]/c(=N\N=C/c3ccc(OCC)c(OCC)c3)c3ccccc23)cc1OCC 4946366 TWIBBTZPAQPSJA-CDSIFPFTSA-N 542.640 4.960 30 40 KJEB CCC[C@H]1S/C(=N/N=C/c2c(OS(=O)(=O)c3ccc(I)cc3)ccc3ccccc23)NC1=O 8387175 OGHJGHJGARHGEU-PFRKPPGBSA-N 593.468 4.934 30 40 KJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCCN(CC)CC)cc1 9007799 ZJNYFANZENZKOW-SBXHHDGASA-N 501.023 4.901 30 40 KJEB COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3OC)C(=O)N2Cc2ccccc2OC)cc1 12623469 LESWHJWIPZBAEV-GUMONVLZSA-N 505.596 4.873 30 40 KJEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 53335384 UKZJOAMUAPKWDO-XMMPIXPASA-N 542.569 4.945 30 40 KJEB Cc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\s/c(=C(\C#N)C(=O)C(C)(C)C)n(-c3cc(S(=O)(=O)N(C)C)ccc3C)c2=O)cc1 159347904 IIBDNLLWWCQMRJ-JLNWFZKHSA-N 665.841 4.737 30 40 KJEB CCOc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)c(Br)cc1OCc1ccccc1C#N 408693902 AXOVFICPOYPKFZ-RGVLZGJSSA-N 538.398 4.703 30 40 KJEB CCOc1cc(/C=C2/SC(=Nc3ccccc3I)NC2=O)cc(Br)c1OCC(=O)O 408749975 VRMIGUSWTDAUAO-CXUHLZMHSA-N 603.232 4.807 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)OC(C)C)c(OC)c1 409285107 VJROLJZHJYNSFB-UHFFFAOYSA-N 536.810 4.596 30 40 KJEB COc1cccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1OCC(=O)OC(C)C 409290026 JNIOYBLMOHCVPA-UHFFFAOYSA-N 516.392 4.504 30 40 KJEB C#CCOc1c(OCC)cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409328101 ZCHLWWBIEAVKCO-HNNXBMFYSA-N 527.375 4.874 30 40 KJEB COc1cc(/C=C2/Oc3c(ccc4c3[C@@H](c3ccc5c(c3)OCCO5)CC(=O)O4)C2=O)cc(OC)c1OC 1081803876 HIWKVISMGATDBW-WVCJYUAVSA-N 516.502 4.541 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccc(S(=O)(=O)NC(C)=O)cc2)o1 1531256540 LDIGAAOBBCOIFK-PJAVDKHJSA-N 571.453 4.640 30 40 KJEB CCOc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2Cc2ccccc2)cc1 9046146 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O=C1C(=O)N(c2nnc(SCc3ccccc3F)s2)[C@@H](c2cccnc2)/C1=C(\O)c1ccccc1 102890492 MARHCTQCOBKAPI-NHFXJNLRSA-N 504.568 4.991 30 40 KJEB CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(I)c1OCc1ccccc1C#N 103850438 WWTYJFVTMWPNAZ-SRZZPIQSSA-N 611.367 4.946 30 40 KJEB C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 150672541 NPJAVYXEVSMVJR-LMKKRCETSA-N 629.532 4.719 30 40 KJEB CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc(OCC#N)c(Br)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 408826755 CVNCPCBJDMIZJQ-SQWSFHKJSA-N 626.838 4.659 30 40 KJEB CC1(C)CC(=O)C2=C(C1)N(CC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCC(=O)O)c(Br)c1 409073628 WOQSOEXCBGVXSN-UHFFFAOYSA-N 560.441 4.683 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1 409280648 LSYFINNCCLMUBD-UHFFFAOYSA-N 581.379 4.828 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 409316004 XAEDAUUTONNTIP-CABCVRRESA-N 545.390 4.793 30 40 KJEB 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CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)c(Cl)c1 33863211 YVYMWGVFJNMZPZ-OACQNMCBSA-N 512.455 4.903 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccc(O)c(OC)c3)c2c1 35165144 MYLCYEDPIVNYMA-SANMLTNESA-N 516.525 4.851 30 40 KJEB 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)NCCc1ccccc1 70698874 SQZLURXSKWOJNM-MXCDKWNYSA-N 549.708 4.501 30 40 KJEB biogenic COC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccs1 100171971 ILTMJBHKAOVYKG-ZWSUVBHBSA-N 544.629 4.504 30 40 KJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC 102487516 MSDXHSLNROPZIJ-WGGXKBPPSA-N 566.695 4.581 30 40 KJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1cccc([N+](=O)[O-])c1 102712300 JCULQCOWJCAAAW-IUKMQXEJSA-N 502.523 4.550 30 40 KJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(OC)c(OC)c1 102880946 XAEHXGIDJLSLCJ-UUALVTFQSA-N 524.658 4.811 30 40 KJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OCC 102882892 IJAUYSUADCYBON-CZNAVJSXSA-N 510.631 4.645 30 40 KJEB Cc1ccc(C)c(NC(=O)/C(C#N)=c2/s/c(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2-c2ccccc2)c1 102973687 RDDVSEVOJXXAMZ-OCFUFMPISA-N 562.607 4.826 30 40 KJEB 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](Cc5ccccc5)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 118918878 QOXQKEFDMRHFRC-HNMBSAQKSA-N 631.814 4.639 30 40 KJEB C#CCOc1cc(Br)c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1OCC 408877121 SVJZBZGIMAMGRL-JAIQZWGSSA-N 533.375 4.674 30 40 KJEB C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1cc(Br)ccc1OC)C(C(=O)OC(C)C)=C(C)N=2 408952826 VYMVUJCXEKFCKL-CBYYHRJHSA-N 583.504 4.523 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)c(OC(C)C)c(Br)c1 408958781 WSQOPKJZGSIQGU-NZIXWJBMSA-N 684.382 4.519 30 40 KJEB CC(C)OC(=O)COc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 409406114 PXQNKPHMOHDQAC-UHFFFAOYSA-N 565.380 4.947 30 40 KJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Br)c(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 409408323 XSQTWWNUYZSVOY-HZVDNRATSA-N 575.213 4.840 30 40 KJEB 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(F)cc3)o1)C2=O 604406304 FXOMLKXFWUYYHA-LGAJYOLISA-N 648.043 4.588 30 40 KJEB biogenic CCOC(=O)[C@@H](C)Oc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531114749 BYYXYKBNEYZFSZ-CWYRIDLXSA-N 545.390 4.577 30 40 KJEB C=CCOc1ccc(C(=O)NN2C(=O)c3cc(I)ccc3N[C@@H]2c2ccc(C)o2)cc1 2746606 GMHDNGJYNHIHIH-NRFANRHFSA-N 529.334 4.669 30 40 KJEB COc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCCN(C)C)cc1OC 8740631 HSSYJKAULNOMPL-SANMLTNESA-N 510.631 4.577 30 40 KJEB biogenic CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1 95483295 JPNJWLIAOYPGKB-SANMLTNESA-N 517.582 4.502 30 40 KJEB C[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)[C@@H]1C 100152875 XMUPJLMNEOAPEF-LHZZAWLBSA-N 573.657 4.643 30 40 KJEB COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 101311829 JCTJRWBIZNMHRH-XZTBQDPDSA-N 552.518 4.577 30 40 KJEB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N3CCS/C3=N\[C@@H](C)c3ccccc3)cc2)cc1 103027298 VHSDMGYENXNUDL-ZUSALWDXSA-N 523.680 4.892 30 40 KJEB O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1cc(I)cc(I)c1O 103846831 VIULPEZWBFQEOV-AWNIVKPZSA-N 566.133 4.632 30 40 KJEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)OC)C2=O)cc(OC)c1OCc1ccc(Br)cc1 106743880 QRAGNEIKCBFPPI-NDENLUEZSA-N 532.412 4.975 30 40 KJEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc(Br)c1OCc1ccccc1 408726749 TXWKWGREVHHAOY-HKDPJJQSSA-N 521.411 4.958 30 40 KJEB C=CCOc1c(I)cc(Cl)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(C)cc1)C(C(=O)OCC)=C(C)N=2 408833067 RKONOOKSHPFKBT-VZIOXZNFSA-N 634.923 4.930 30 40 KJEB COc1ccc(C(=O)Oc2c(Br)cc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2OC)cc1 408898106 UORWZSICDXNVDR-WYMPLXKRSA-N 545.302 4.948 30 40 KJEB C#CCn1c(C)c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C(C)C)cc2)C(C(=O)OC)=C(C)N=3)c2cccc(C)c21 409034219 MVPQAGZVIRYHNU-FQWZWQHVSA-N 537.685 4.736 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@@H](C)C(=O)O)c(Br)c1 409289701 OKUJBDUZXYMPBD-VIFPVBQESA-N 543.599 4.617 30 40 KJEB COC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409295029 NMQNZWWOOWBXRZ-GFCCVEGCSA-N 565.808 4.841 30 40 KJEB COc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)ccc1OCC(=O)N1CCOCC1 409297577 LOQSDKGYKHTMRI-UHFFFAOYSA-N 617.456 4.701 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCCC)c2)nnc1[C@H](C)NC(=O)c1ccccc1C 409358148 KGLFOJKSZMJAJI-IBGZPJMESA-N 521.643 4.561 30 40 KJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Br)c1O[C@H](C)CC 409410137 ZGXVHDRYXNQZCX-HVCLXXKLSA-N 540.252 4.929 30 40 KJEB CCOc1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC#N 1531303424 URNFLHVYJXYABX-JUCPORTRSA-N 528.363 4.764 30 40 KJEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)[C@@]2(NS(=O)(=O)c1ccc(Cl)cc1)C(F)(F)F 2392472 VOZZEPNPCOBNAW-JOCHJYFZSA-N 530.927 4.749 30 40 KJEB COCCn1cc(C(=O)c2ccccc2OCC(=O)c2cc(C)n(-c3ccc(C)c(C)c3)c2C)cc(C#N)c1=O 2664321 LHKKNWTUJJLMTK-UHFFFAOYSA-N 537.616 4.883 30 40 KJEB COc1ccc(C(=O)/C=C/C(=O)N(Cc2ccc(F)cc2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)c(O)c1 8685431 RMTUZPCGMLLXJI-KRTVLASXSA-N 545.611 4.893 30 40 KJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(CC)CC)[C@H]2c2ccc(OC)c(OC)c2)cc1Cl 9042891 TYYVIVLNGKYMPF-IUKMQXEJSA-N 531.049 4.910 30 40 KJEB C#CCOc1c(Br)cc(/C=C2/SC(=S)N(c3ccc4c(c3)OCO4)C2=O)cc1OC 9232862 BXCJFFMGHUPIMM-GIJQJNRQSA-N 504.383 4.604 30 40 KJEB CCOc1ccc(NC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(Cc3ccccc3)CC2)cc1 13553083 KBKVPAJBYSMFIE-RUZDIDTESA-N 506.610 4.597 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C 14133856 MURRLPOADGEHJE-JOCHJYFZSA-N 514.051 4.984 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(CC)CC)cc1OCC 20391975 CSYSZSICDFKFPF-NGOKVRLYSA-N 534.653 4.894 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc1OCC 98048024 DVIDRUJNNHRISA-OWJWWREXSA-N 533.606 4.916 30 40 KJEB COc1c(Br)cc(Br)cc1/C=N\Nc1nc(Nc2ccc(F)cc2)nc(N(C)C)n1 100066527 YWJZTZKOOAWDBZ-RMORIDSASA-N 539.207 4.800 30 40 KJEB CCOc1cc([C@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCN(C)C)ccc1O 102696187 XDKFOABZGZAXCX-TXTDGAROSA-N 530.621 4.662 30 40 KJEB COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc(Br)cc2)cc1 104100117 SKSMRXPMDJQJBX-JBCNATCCSA-N 509.312 4.992 30 40 KJEB CCOc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc(Br)c1OCC(=O)O 408531381 PQYGRIFOWJAHOP-SXGWCWSVSA-N 511.781 4.856 30 40 KJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)c(OCC#N)c(I)c1 408795243 LHHBEPWCVYQHAP-SFHVURJKSA-N 591.199 4.697 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc(OCC)c1OCC#N 408857190 NCQSUGSVBWHYHN-FOWTUZBSSA-N 516.406 4.854 30 40 KJEB CN1C(=O)/C(=C/c2cc(Br)c(I)o2)SC1=Nc1ccc(C(=O)O)cc1 408953149 OLYXUXUBZFPZGG-HCYZPJOLSA-N 533.141 4.579 30 40 KJEB COc1c(I)cc(Br)cc1/C=N/NC(F)(F)C(F)(F)C(F)(F)F 409050594 XOAINCRZCVRKAN-IPBDZQFASA-N 522.984 4.776 30 40 KJEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccc(C#N)cc4)c4ccccc34)c(=O)n2[C@@H]1c1ccccc1OC 409094973 GQIHNJGEYMFVFJ-UDHMSBBDSA-N 615.759 4.987 30 40 KJEB C#CCOc1c(Br)cc(C[C@@H]2S/C(=N/c3ccc(OC)cc3)N(C)C2=O)cc1OCC 409142605 BAKYOPHLRHQATG-XUKXGFMLSA-N 503.418 4.672 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC(C)C)c(I)c1 409293671 JCHBVGJZFADEKC-UHFFFAOYSA-N 598.235 4.539 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1O[C@H](C)C(=O)OCC 409319961 ODVVVDRPCNTCDE-CYBMUJFWSA-N 610.259 4.995 30 40 KJEB CC(C)(C)COc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br 409364946 WVGGJHFEMAISFH-UHFFFAOYSA-N 509.198 4.934 30 40 KJEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCc1ccc(Cl)cc1Cl 409404512 DOBLVRSAPCFHTF-MFRYECHYSA-N 516.337 4.630 30 40 KJEB COc1ccc(OCC(=O)Nc2ccc(C(=O)C3=Cc4c(c(Br)c5c(c4OC)OCO5)CCN3C)cc2)cc1 524730292 DMCXGFKLSJWFKP-UHFFFAOYSA-N 595.446 4.924 30 40 KJEB biogenic CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1 1531128392 IEVITCFTPCLFOM-PPDIBHTLSA-N 538.354 4.995 30 40 KJEB CCOC(=O)[C@H](C)Oc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1 1531161983 LDEKFAMDBUTFNN-OPAMSOAESA-N 500.393 4.669 30 40 KJEB CCOC(=O)COc1ccc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 1531255065 XIXPOSVWXMUCTH-PBEVGHANSA-N 516.392 4.505 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cc1Br 2120466 ZUZQHPDTDNYTIX-QKSFETHESA-N 583.504 4.524 30 40 KJEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@@H]3c3ccc(Br)cc3)oc12 9177557 SGUZQOJWQDGNGC-JBCNATCCSA-N 513.388 4.577 30 40 KJEB COc1ccc(NC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3)/C(=N/c3ccc(Cl)cc3)S2)cc1 13552483 UVGNFTMSKMYSBQ-UBUZMBAGSA-N 508.987 4.654 30 40 KJEB C#CCOc1cc(Br)c(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc1OCC 59136320 ZQHQDKPNKYIUMU-GXDHUFHOSA-N 503.349 4.671 30 40 KJEB Cc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/s/c(=C(/C#N)C(=O)C(C)(C)C)n(-c3cc(S(=O)(=O)N(C)C)ccc3C)c2=O)cc1 97981851 IIBDNLLWWCQMRJ-GVHDXOBHSA-N 665.841 4.737 30 40 KJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(Cl)c3)[C@H]2c2ccc(C)cc2)nc1C 102924826 UDIJWRISALJRFP-LFVOPCPISA-N 512.971 4.835 30 40 KJEB CS(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 103624176 FNSTVCRRYLWMJR-UHFFFAOYSA-N 510.190 4.675 30 40 KJEB Brc1ccc(N=c2[nH]c3nonc3[nH]c2=N/N=C\c2ccc(-c3ccc(Br)cc3)o2)cc1 408720949 HJRVMSKUHPZIOV-MYKKPKGFSA-N 555.190 4.831 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2ccc(Br)c(Cl)c2)o1 408958845 XALYIEOLRHYENB-VGPIUYNASA-N 647.910 4.883 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(=O)Nc1ccc(C)cc1 409288692 BLGRWFWGYNYWQQ-UHFFFAOYSA-N 562.468 4.996 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(O[C@@H](C)C(=O)O)ccc2ccccc12 409310197 RZRQJRSLQJPKIO-HNNXBMFYSA-N 508.372 4.999 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)OC(C)C)c(OC)c1 409336374 RVVUMNRAQNKLDK-UHFFFAOYSA-N 560.445 4.731 30 40 KJEB CCNC(=S)N/N=C/c1cc(Br)c(OCc2ccc(I)cc2)c(OCC)c1 409372192 JGPAOFOMZLKPIK-FOKLQQMPSA-N 562.271 4.849 30 40 KJEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Br)c1OCC(=O)Nc1ccccc1F 409405492 HHWHVCJGXQAPKH-USEHDAJUSA-N 621.257 4.518 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)O 1531325477 RAJBTYQAKNFESY-OLLYESQCSA-N 537.754 4.580 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC 702962 BRHDMLMBUSRNAH-RUZDIDTESA-N 501.539 4.705 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(OC)c(OC)c2)nc1C 53319131 MHHWAVXFIBMVEY-JOCHJYFZSA-N 552.605 4.745 30 40 KJEB C=CCOc1c(I)cc(/C=C2/C(=O)N(c3cc(C)cc(C)c3)C(=O)N=C2O)cc1OC 97960618 XFSSCFJOFLRQGE-LICLKQGHSA-N 532.334 4.988 30 40 KJEB CC(=O)[C@H]1CC[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@]12C 118918261 XILLHXCTVDJURI-GWRSSQHQSA-N 595.693 4.738 30 40 KJEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3n(c2=O)[C@@H](c2ccc(C(=O)OC)cc2)C(C(=O)OC)=C(C)N=3)cc1C 254404805 YILFBAOKWHBHRB-XIFFEERXSA-N 660.752 4.921 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2cccc(C)c2)c(I)c1 408959211 YSRUQXQMDVRJPZ-VLHNTZRTSA-N 714.557 4.699 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccccc2C#N)c([N+](=O)[O-])c1 409289109 KVPSYAOCXCLTBB-UHFFFAOYSA-N 532.354 4.962 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1cccc([N+](=O)[O-])c1 409301163 ABQPOCOISXTSPG-UHFFFAOYSA-N 538.314 4.745 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1 409305359 MRWLXOCLVIPVOE-UHFFFAOYSA-N 537.326 4.566 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@H](C)C(=O)OCC 409312289 KJGYYVGICZYCMV-MRXNPFEDSA-N 500.393 4.714 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)N2CCOCC2)c(Cl)c1 409312715 HEORRYUMURXQLY-UHFFFAOYSA-N 582.282 4.538 30 40 KJEB C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 409359298 IMUOEDSZCUWQQO-UHFFFAOYSA-N 514.120 4.992 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(N)=O)c(Br)c1 1531235879 FFDMYGIOZDVYSA-LLBBJIQCSA-N 570.669 4.835 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(OC)c(OC)c4)[C@H]3c3ccccc3[N+](=O)[O-])c2c1 59090374 XGMCTBLCSAMCSS-HHHXNRCGSA-N 557.559 4.923 30 40 KJEB CCC[C@H]1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3cc(Br)ccc3Br)c2)NC1=O 97983711 BNPFJTOHLAAJEZ-CNPYVQQSSA-N 575.304 4.701 30 40 KJEB COc1cc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2CCCN(C)C)ccc1O 102500994 JJLJSUHKTWNCIJ-TXTDGAROSA-N 530.621 4.662 30 40 KJEB C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1I 150343896 OGOURXCFZREIAM-VOMPUTFMSA-N 718.376 4.634 30 40 KJEB O=S(=O)(N/N=C/c1cc(I)c(OCc2ccccc2)c(I)c1)c1ccccc1 408890898 IEGBYUHZZBRVMD-YDZHTSKRSA-N 618.234 4.787 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCc2ccccc2F)c(OC)c1 408948872 KYRWQKKMFZVRPP-STZNVWQGSA-N 701.546 4.696 30 40 KJEB Cc1nc(N)c(C#N)c(-c2cc(I)cc(I)c2O)c1-c1ccccc1 408980856 TWYRMFRYYDFAPA-UHFFFAOYSA-N 553.141 5.093 30 40 KJEB 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(Cl)cc3[N+](=O)[O-])C(=O)[C@H]12 409042269 XBNNHSXMZKSOMD-RPBNXDRTSA-N 645.071 4.838 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2cc3c(cc2Br)OCO3)C1=O 409054653 VAOYLRDGNMUZNF-IUXPMGMMSA-N 536.787 4.693 30 40 KJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)N2CCOCC2)c(Br)c1 409298316 MQXHWTSZBAGNNO-UHFFFAOYSA-N 640.760 4.992 30 40 KJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)Nc1ccccc1C 409298487 OFAXCKNTSCBOTQ-UHFFFAOYSA-N 565.424 4.693 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(O[C@H](C)C(=O)OC)ccc2ccccc12 409299293 RYJSOZIWAKBEKM-OAHLLOKOSA-N 508.372 4.697 30 40 KJEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(I)c1OC(C)=O 409307063 SWNPVJFWXRXTDH-UHFFFAOYSA-N 545.377 4.865 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1O[C@H](C)C(=O)OCC 409323657 OXKLSFZSFGPAKQ-CQSZACIVSA-N 520.811 4.978 30 40 KJEB O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Oc1c(Br)cc(Br)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409408657 KMMRWLVMFHVQOE-FWWRRQAQSA-N 615.234 4.880 30 40 KJEB COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(OC)c(OC)c3OC)CC(=O)O4)C2=O)c(OC)c1 524730297 DTEMKGQALPBFRT-OLRBPVQESA-N 518.518 4.787 30 40 KJEB biogenic CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccc(OCC(=O)O)cc2)c1C 1531236469 XJVBEIYQSVTXEZ-CCVNUDIWSA-N 537.414 4.865 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OCC)c(O[C@@H](C)C(=O)OC)c([N+](=O)[O-])c1 1531269317 YEGCCBNLVYUZDH-FYDYWCEBSA-N 575.416 4.631 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(=O)OC)c([N+](=O)[O-])c1 1531291158 FCGZBIWNHXDTSL-LUKCILAXSA-N 551.781 4.668 30 40 KJEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NS(=O)(=O)c2ccc(Br)cc2)cc1 3214235 WVVFFEPMFWFRRM-MFKUBSTISA-N 511.401 4.623 30 40 KJEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccc(Cl)c(Cl)c2)cc(OC)c1OC 18199914 FOFGBTGWAGCDTB-XUSGNXJCSA-N 516.385 4.609 30 40 KJEB C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OC)cc1)C1=C(N=2)c2ccccc2CC1 58856762 WWHKXGYESGHPHB-ZIRCPPMYSA-N 506.627 4.892 30 40 KJEB CCOc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OCc1ccc(F)cc1 59418271 WKFQAYYRTNPOQT-RDRPBHBLSA-N 505.598 4.635 30 40 KJEB CCOc1cc(Br)c(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC 101311209 QIZATGYQOUUTCH-AZIFDFPHSA-N 587.945 4.744 30 40 KJEB N#Cc1ccc(-c2ccc(OC[C@@H](O)CN3CCN(C[C@H](O)COc4ccc(-c5ccc(C#N)cc5)cc4)CC3)cc2)cc1 101859411 DMTBYJRWDMMIIQ-HEVIKAOCSA-N 588.708 4.561 30 40 KJEB CCCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(C)C)c1 102525977 WNZYLEOHGMPFEH-VDLDRNGKSA-N 506.643 4.952 30 40 KJEB O=C(C1=C[C@@H]2[C@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1 103540546 BYNUOZWWDPQLIV-FXSWLTOZSA-N 571.402 4.966 30 40 KJEB 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(OCC)c1 408948017 KBITVIZUOZDWIS-PVEPWZHISA-N 678.142 4.710 30 40 KJEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(I)c(OCC(=O)OC)c(OCC)c3)S2)cc1 408952942 NHNKTKTZODFFKH-XDHOZWIPSA-N 582.416 4.532 30 40 KJEB 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(OCC)c1 408955614 QRPJVCGIELFGDA-JOTBEHJOSA-N 698.129 4.746 30 40 KJEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)c(OCC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1 409086035 UJVFQBANPAJMBU-KEQCBNTKSA-N 613.530 4.533 30 40 KJEB O=C(COc1ccc(Cl)cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O)N1CCOCC1 409285749 XCEGQCBTBMJJIK-UHFFFAOYSA-N 542.979 4.583 30 40 KJEB COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(OC)c(OC)c3OC)CC(=O)O4)C2=O)cc1OC 604404988 NNGLJJDHUQJQBB-VLZFXTDASA-N 518.518 4.787 30 40 KJEB biogenic CCOc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccc(F)cc1 6089725 UKLISKSPOONFGI-ZCTHSVRISA-N 557.586 4.655 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC 15924627 ZADSAMSVNZVBMY-XHCCPWGMSA-N 531.609 4.673 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc1OCC 98048026 DVIDRUJNNHRISA-MYYSRTQBSA-N 533.606 4.916 30 40 KJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(Br)c(O)c(OC)c1 101204758 QRBJSCWEDLTVTB-QLXKLKPCSA-N 602.478 4.732 30 40 KJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1 102868165 GJPBVECPFVQMLZ-KXCNXCNDSA-N 501.583 4.507 30 40 KJEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 102883207 AFYHYNRVBGBTFG-WGGXKBPPSA-N 571.630 4.626 30 40 KJEB C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(C(C)C)cc1)C(C(=O)OCC)=C(C)N=2 105510276 GZTCHAVZRRLKMG-SJJVXOANSA-N 579.516 4.696 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 107995524 XNPNEILXXARUBK-DEOSSOPVSA-N 507.660 4.947 30 40 KJEB COc1c(I)cc(/C=C2\SC(=Nc3cccc(Br)c3)NC2=O)cc1[N+](=O)[O-] 408740322 FLYKALVPMPCZGW-AUWJEWJLSA-N 560.167 4.862 30 40 KJEB CCOc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc(I)c1OCC#N 408786586 SQHFHUPZRBVEQV-QUYTYNJFSA-N 535.407 4.754 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccccc2F)c(I)c1 408959501 ZZNASMBXXFKQGU-JEUQEEEISA-N 718.520 4.530 30 40 KJEB CCCCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1OC 409163879 YZRNVBPSIZGSBX-BDOZFWBASA-N 509.628 4.580 30 40 KJEB C=CCc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)O 409288482 AJJMPXOGXVWVLP-UHFFFAOYSA-N 509.518 4.892 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)Nc2ccccc2)c([N+](=O)[O-])c1 409293772 ZWMPEGDFNLCHIS-UHFFFAOYSA-N 550.369 4.529 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(N)=O)c(Br)c1Br 409327138 QEVONNPHSVPDCE-NSHDSACASA-N 645.146 4.952 30 40 KJEB CCOc1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O 1531318258 AMGMYPWIECJIKR-FKPGFKQPSA-N 561.389 4.714 30 40 KJEB Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/c2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1 726767 URACHUYAXRGUDO-WPWMEQJKSA-N 535.651 4.754 30 40 KJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@@H]1c1ccc(Br)cc1 9041020 SMYVOZLWIMYBLL-MOBKVPTQSA-N 501.421 4.611 30 40 KJEB COc1ccc(NC(=O)COc2ccc(Cl)cc2/C=C2\S/C(=N/c3ccc(O)cc3)NC2=O)cc1 15057140 KSLDRAYRBFBWSC-XKZIYDEJSA-N 509.971 4.963 30 40 KJEB COc1cc(Br)c(Br)c(/C=N/c2ccc(NC(=S)NC(C)=O)cc2)c1O 16139086 LLFZTIRDOUGVGS-DNTJNYDQSA-N 501.200 4.509 30 40 KJEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cc1F 20308641 RSFBUANEHFUROA-AREMUKBSSA-N 510.606 4.647 30 40 KJEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Br)cc2)c1C 53305935 NEUBFMWMBUWFIV-JOCHJYFZSA-N 538.398 4.744 30 40 KJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl 96298274 COJXGKQUKQSPAT-JOCHJYFZSA-N 510.934 4.512 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@H]2c2ccc(O)c(OCC)c2)nc1C 97956811 CHEPAEONKFLZKC-JOCHJYFZSA-N 552.605 4.832 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C 97956837 HYQFAWAGWTYHIQ-FQEVSTJZSA-N 537.550 4.636 30 40 KJEB C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2c3ccccc3ccc21 100909684 BMZYIPOURRWOIT-IKPAITLHSA-N 529.647 4.601 30 40 KJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102875571 SVYMUFRVRAMTRI-TXTDGAROSA-N 536.669 4.573 30 40 KJEB COC(=O)[C@]1(C#N)[C@H](c2ccc(OC)cc2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@@H]21 247820049 HOGUAOHMZSOHRS-JMDODURXSA-N 509.518 4.537 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccccc2OC(F)F)nnc1-c1cc(Br)ccc1O 408599656 IXEYCBFGQDKMRU-UHFFFAOYSA-N 511.348 4.931 30 40 KJEB C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1OC 408762544 PBQQARGCNBFXSF-CPNJWEJPSA-N 511.372 4.726 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)cc(I)c1OCc1ccccc1C#N 408950609 MJIMQRYUDYAKRN-XUCRKACVSA-N 851.436 4.867 30 40 KJEB CCOC(=O)COc1c(Br)cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OCC 409167472 MEVNIGWPZGUJBD-RGVLZGJSSA-N 545.411 4.898 30 40 KJEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCc1ccc(Cl)cc1 409408749 ZFPLGQOLTJFBSB-YKTUVVHCSA-N 515.791 4.831 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc(OC)c1O[C@H](C)C(=O)OC 1531285046 DXNDVIDKWKWGHT-SUZBBLJPSA-N 581.261 4.705 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccc(OCC(=O)N3CCOCC3)cc2)c1C 1531303811 QARQOFONGBBUCP-KCSSXMTESA-N 606.521 4.639 30 40 KJEB COC(=O)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)Br)C(F)(F)F)C(F)(F)F 1565661236 ZDEQBZUGQHJTFP-IUYQGCFVSA-N 520.995 4.822 30 40 KJEB CO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 4403281 MOUJDHOVWOQOMG-GIVCTBMFSA-N 660.697 4.748 30 40 KJEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Br)cc2)cc1 9349700 FPLFMSATHDYTJV-JOCHJYFZSA-N 501.421 4.624 30 40 KJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(OCCC(C)C)c1 20331967 NZRWCGWXLCVHQJ-MHZLTWQESA-N 522.642 4.803 30 40 KJEB C=CCc1cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc(OCC)c1OCC(=O)OCC 59136406 PWNRGZBXZGEGTG-QGOAFFKASA-N 512.559 4.566 30 40 KJEB COc1ccc2[nH]c(C(=O)O)c(CCNC(=O)CCC(=O)OCC(=O)[C@@]3(O)CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5CC[C@@]43C)c2c1 79221144 HPRGABOKAJZYKL-PAZCXURHSA-N 662.780 4.689 30 40 KJEB biogenic CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCC5CCC(C(=O)O)CC5)CC[C@]4(C)[C@H]3CC[C@@]21C 118918749 ZYADXQOYYTYVCC-ZUMUVRDASA-N 542.717 4.649 30 40 KJEB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3[C@@H]3C=C(C(=O)c4ccccc4)C=CN32)cc1Br 229871970 QZLALYKOECLRPC-CRJMXQGDSA-N 601.428 4.975 30 40 KJEB C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c1 408786373 IQSILURORJOLCM-HRLSHZPLSA-N 566.704 4.670 30 40 KJEB C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OCC)cc1)C(C(=O)Nc1ccccc1)=C(C)N=2 408850956 HAGHOYKDLKZSQN-QFFYTCKUSA-N 551.668 4.837 30 40 KJEB CCCN1C(=O)/C(=C\c2cc(I)c(OCC(N)=O)c(OCC)c2)S/C1=N\c1ccc(C)cc1 408913739 RKDNJOHZIQKEMN-LOJSRYSBSA-N 579.460 4.876 30 40 KJEB CCOCCN1C(=O)/C(=C/c2ccc(OCC(=O)OC)c(Br)c2)S/C1=N/c1ccccc1 408928967 GDWPQWMFEZJJNQ-QJYUKRAPSA-N 519.417 4.641 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(OCc2ccc(F)cc2)c(OCC)c1 408939340 BEEMOSVVVRELER-OCAWQVEHSA-N 762.573 4.929 30 40 KJEB Cc1c(N=C2S/C(=C\c3cc(Br)c(I)o3)C(=O)N2C)cccc1C(=O)O 408955529 XNVSXCGQIGBSPH-QDTXFXTASA-N 547.168 4.887 30 40 KJEB Cc1nc(N)c(C#N)c(-c2cc(I)c(O)c(I)c2)c1-c1ccccc1 408983041 ZYJCVDYQHODRRG-UHFFFAOYSA-N 553.141 5.093 30 40 KJEB Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)c3ccccc32)c([N+](=O)[O-])c1 409223728 IHARKCMSTJVJDE-OQKBUPPISA-N 612.642 4.637 30 40 KJEB N#Cc1c(NC(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)sc2c1CCC2 3305524 MEIZMRBBWRHUTH-UHFFFAOYSA-N 502.415 4.924 30 40 KJEB O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 32506517 HQQLCOQEHDXSKX-KAFFQGCSSA-N 508.465 4.639 30 40 KJEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1 101317522 FYSRRDDCFNVSBP-KZMIKRDMSA-N 543.066 4.599 30 40 KJEB C=CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CCCCCCC)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 102826331 ZZJAJIKORRELKH-WGGXKBPPSA-N 613.736 4.577 30 40 KJEB C[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)[C@@H]1C 150389821 UXTNPNSRDOPJRJ-QIWAXZFOSA-N 679.756 4.809 30 40 KJEB COc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(I)c1OCc1ccccc1Cl 408893024 DYXLCUCSCIVBMU-ZMOGYAJESA-N 556.809 4.845 30 40 KJEB CN1C(=O)/C(=C/c2cc(Br)c(Br)o2)S/C1=N/c1ccc(N2CCOCC2)cc1 408929836 OSSAURGUQFXTHO-OOFJHGLJSA-N 527.238 4.875 30 40 KJEB C#CCOc1c(I)cc([C@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1OCC 409112948 CVUFJYGQOQPYTF-OAQYLSRUSA-N 573.383 4.767 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O)c(OC)c1 409332065 FVTVEIFUOQQQSH-UHFFFAOYSA-N 509.198 4.861 30 40 KJEB CCOC(=O)C1=C(N)N(c2ccc(OC)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 1022936 FZDNFUGEPQWLDG-XMMPIXPASA-N 536.625 4.701 30 40 KJEB C=CCn1c(SCC(=O)Nc2sc(C)c(C)c2C(=O)OC)nc2sc3c(c2c1=O)CCCC3 2679472 IOWLNPLYLASHKM-UHFFFAOYSA-N 503.671 4.719 30 40 KJEB CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nnc(C)s2)c1 8845232 IYBLSLYNSBCPEF-QHCPKHFHSA-N 521.595 4.970 30 40 KJEB O=C(C[C@H]1S/C(=N\S(=O)(=O)c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(Cl)cc1 100918712 FFCXSZXBVDEEOP-HZYJKNPPSA-N 500.001 4.562 30 40 KJEB O=C1/C(=N\S(=O)(=O)c2ccc(Br)cc2)C(N2CCN(c3ccccc3F)CC2)=C(O)c2ccccc21 101081041 PEMOPNIJJALVQS-FAJYDZGRSA-N 570.440 4.663 30 40 KJEB COc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC 102485496 IDJKELFTHUARID-TXTDGAROSA-N 530.621 4.575 30 40 KJEB Cc1ccc(S(=O)(=O)O[C@H]2C[C@H]3[C@H]4C5C6[C@H](C=C[C@@H]6[C@@H]6[C@H](OS(=O)(=O)c7ccc(C)cc7)C[C@H]3[C@H]56)[C@H]24)cc1 104290441 OZTVMUNEZMSQQH-GQDJXUPNSA-N 552.714 4.731 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(-c5ccc([N+](=O)[O-])cc5C)o4)c(=O)n32)cc1 408856404 IHAXORLTDZCRKN-YNMQQHPQSA-N 585.638 4.840 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCc2cccc(C(=O)O)c2)c(OC)c1 409274375 CSNATCJQRBODHO-UHFFFAOYSA-N 566.408 4.898 30 40 KJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC(=O)O)ccc2ccccc12 409284846 VKYIUPDHOKHUCQ-UHFFFAOYSA-N 508.372 4.955 30 40 KJEB COC(=O)COc1c(Cl)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409300657 XXMSTGYBAYEIPJ-UHFFFAOYSA-N 532.896 4.805 30 40 KJEB COC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409303341 IJMNBPABRNMPSC-CYBMUJFWSA-N 550.837 4.941 30 40 KJEB C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(C(C)C)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21 409387671 JIIWRNQAQLWLBN-MVDSDHGOSA-N 589.717 4.962 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(OCC)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409406354 QCQGAXFRBDPFTL-GOSISDBHSA-N 530.537 4.583 30 40 KJEB C#CCOc1ccc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc1I 1531235980 KLASZDCQFPSEJK-ZMOGYAJESA-N 550.194 4.610 30 40 KJEB COc1ccc(C(=O)Nc2cc(C(=O)C3=Cc4c(cc5c(c4OC)OCO5)CCN3C)ccc2C)cc1 79193523 SBZUWNBCLUYPFI-UHFFFAOYSA-N 500.551 4.705 30 40 KJEB biogenic O=C1/C(=C2/Sc3ccc4cc(S(=O)(=O)O)ccc4c3C2=O)Sc2ccc3cc(S(=O)(=O)O)ccc3c21 97957691 JHRMXIUCNRQSTP-VHXPQNKSSA-N 556.620 4.975 30 40 KJEB COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@@H]1c1cccnc1 100151650 CNVPDKUXRXYBOZ-XWGVYQGASA-N 577.559 4.847 30 40 KJEB O=C(NC1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)[C@H](C(=O)c1ccc2ccccc2c1)[C@H]1OC(=O)c2ccccc21 102944584 UBKLJIUHBTWPQD-JHOBJCJYSA-N 563.949 4.765 30 40 KJEB CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3c(C)n(CC#N)c4ccccc34)c(=O)n2[C@H]1c1ccc(Cl)cc1 103787174 SQZZDPHGSUKRFK-CVGPFBNFSA-N 585.007 4.781 30 40 KJEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1OC 111495361 AJPXVTLTEAKZFL-IAOUMNOZSA-N 576.715 4.721 30 40 KJEB COc1cc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCOC(C)C)ccc1O 408702382 BBNQHKHBFIZZIQ-NRFANRHFSA-N 504.377 4.557 30 40 KJEB Clc1ccc(COc2cccc(/C=N/Nc3nc(=Nc4ccccc4)nc(N4CCOCC4)[nH]3)c2)cc1 408726683 SRHYLSVZZJJQCA-RDRPBHBLSA-N 516.005 4.552 30 40 KJEB COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCc4ccccc4C#N)c(Br)c3)C2=O)cc1 408742678 XSAHFYTUBPZPKL-CIAFOILYSA-N 532.350 4.575 30 40 KJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)c(OCC#N)c(Br)c1 408793180 NSLAZNZJKZMFES-GOSISDBHSA-N 544.199 4.855 30 40 KJEB C=CCOc1c(I)cc(Br)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC)c(OCC)c1)C(C(=O)OC)=CN=2 408946063 OTPAPTPOURRQSX-NXAROGRYSA-N 725.399 4.747 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(Br)c(OC)cc2OC)C1=O 409054030 QDLBKPQDDWJUHU-ODLFYWEKSA-N 532.412 4.636 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)N(CC)CC)=C(C)N=3)cc1OCC 409105451 JQMHAJSXOPSLNK-OGRZUZBBSA-N 598.552 4.821 30 40 KJEB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cn(Cc3ccccc3C#N)c3ccccc23)C1=O 409234251 JPGMBYZEBQMWBG-CVKSISIWSA-N 503.562 4.655 30 40 KJEB CCCOc1c(I)cc(/C=N\OCC(=O)Nc2ccc(Cl)cc2)cc1OC 409381565 GTJCXQREJZKMJU-JJFYIABZSA-N 502.736 4.731 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(O[C@@H](C)C(=O)OCC)c(OC)c1 1531197353 ZWWQVDKSPBAQTJ-ZKJHFGPLSA-N 550.837 4.986 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1O[C@H](C)C(=O)OCC 1531318418 NIVLVIFOIZKKSQ-WJGWSCHNSA-N 530.419 4.723 30 40 KJEB COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1 654761 RIAVRDWCKBZWMS-VWLOTQADSA-N 506.555 4.959 30 40 KJEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OC[C@@H](O)CN2C(=O)c3ccccc3S2(=O)=O)cc1 8439368 HOXQHRRBLUPKHZ-FQEVSTJZSA-N 605.709 4.671 30 40 KJEB C=C(C)Cc1c(OCC(=O)NC[C@H]2CCCN2CC)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13 8792523 VBZUJQKOZMSTLZ-HXUWFJFHSA-N 508.622 4.690 30 40 KJEB biogenic CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(OCc2ccccc2)c1 20324659 YBKRBNWAZVLEEZ-NDEPHWFRSA-N 528.605 4.567 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC 97955808 WBDPAFJNIWJBSJ-MMTVBGGISA-N 543.620 4.839 30 40 KJEB CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)OC)cc3)CC(=O)N2CCc2ccc(F)cc2)cc1 97959692 GEDVYBBFCHFBEY-QNRSTHINSA-N 577.634 4.992 30 40 KJEB COc1ccccc1/N=C(\S)N(Cc1cn(C)nc1C)[C@H]1CC(=O)N(c2c(Cl)cccc2Cl)C1=O 101709267 BSAAVOQSEPBXOA-IBGZPJMESA-N 532.453 4.796 30 40 KJEB C=CCNC(=S)N/N=C/c1ccc(O[C@H](NC(=O)c2ccc(Cl)cc2)C(Cl)(Cl)Cl)c(OC)c1 102617621 GDEKSUCQVFDSQK-IPWRAFNYSA-N 550.295 4.838 30 40 KJEB COc1cc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2CCCN(C)C)cc(OC)c1OC 102863573 KJKKEOKWFZNVMT-WGGXKBPPSA-N 574.674 4.973 30 40 KJEB Cc1cccc(-n2c(=O)/c(=C\c3cn(-c4ccccc4)nc3-c3cccnc3)s/c2=C(/C#N)C(=O)Nc2ccccc2F)c1 103369397 YBSVGRZMFWCLRG-KITUIISMSA-N 598.663 4.736 30 40 KJEB C=CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1OCC 108107888 SIECGLGIDIGPGL-BUHFOSPRSA-N 512.035 4.577 30 40 KJEB CCOc1ccc(N(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 226059760 DJEBCIZWNXJFLJ-UHFFFAOYSA-N 519.623 4.792 30 40 KJEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(I)c(OCC(=O)O)c(I)c3)S2)cc1C 408783557 MVFDINSIYVMFLE-PXNMLYILSA-N 634.233 4.868 30 40 KJEB 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(OCC)c1 408958259 VJUSZWQBHUCWTB-MASMTZKFSA-N 789.580 4.698 30 40 KJEB C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1 408982417 GXCDCKPHZWDCPJ-UQQQWYQISA-N 510.546 4.921 30 40 KJEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)c(OCC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1OC 409091529 QZBWICPLKMKMMA-XGLZOBASSA-N 643.556 4.542 30 40 KJEB COc1c(I)cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1I 409208656 DMMDWEWBMYMZOI-GUVYHVJLSA-N 570.234 4.994 30 40 KJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OCC(=O)O)c(Br)c3)cc12 409282184 OGGJSNHFUWEUHX-UHFFFAOYSA-N 548.349 4.926 30 40 KJEB COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409296787 JCQGKDVLDCMHLU-MRXNPFEDSA-N 512.478 4.540 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(OCC)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409306800 PZUFHACHFMPLSC-HNNXBMFYSA-N 575.416 4.802 30 40 KJEB C[C@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C 409347726 QPOVMVMUGOJMHM-ZDUSSCGKSA-N 515.064 4.502 30 40 KJEB C/C(=N/Nc1ccc([N+](=O)[O-])cc1)c1cn(CCCCCCCCCCn2cc(/C(C)=N\Nc3ccc([N+](=O)[O-])cc3)c(=O)[nH]c2=O)c(=O)[nH]c1=O 8431415 FBMKURRIZPWOST-PXDBBHOGSA-N 716.756 4.696 30 40 KJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(CC)CC)cc1OCC 9311991 YQCJYGWANILUKR-KXDYMIPJSA-N 522.642 4.571 30 40 KJEB COc1ccc(Cc2c3cc(OC)c(OC)cc3cc[n+]2CC(=O)c2ccc(OC)c(OC)c2)cc1OC 16227471 IIUUSHREMCPWLG-UHFFFAOYSA-N 518.586 4.653 30 40 KJEB Cc1cc(C)cc(-n2c(SCC(=O)Nc3cccc(S(=O)(=O)/N=C4\CCCCCN4)c3)nc3ccccc3c2=O)c1 38145496 CCUFDKXYUWYIMA-UHFFFAOYSA-N 589.743 4.984 30 40 KJEB CC(=O)Oc1cc2c(cc1Cl)C1(OC(=O)c3ccc(C(=O)ON4C(=O)CCC4=O)cc31)c1cc(Cl)c(OC(C)=O)cc1O2 77285301 KDFYPGVRLJRTEF-UHFFFAOYSA-N 626.357 4.633 30 40 KJEB in-vitro CC[C@@H](CO)NC(=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 97945717 DEHJOEXNMGDLCP-BYPYZUCNSA-N 535.194 4.883 30 40 KJEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)ccc1OCc1ccccc1 102506432 OLQXCWDRSFYSPR-WGGXKBPPSA-N 544.623 4.857 30 40 KJEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(Cl)c(Cl)c2)s1 102580017 IJPBWUUMMGVXJK-GHNGSUTGSA-N 504.351 4.551 30 40 KJEB CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCOC)cc1OCC 102863956 LEWWNUKQKOGKFQ-IOUQRVAPSA-N 509.599 4.656 30 40 KJEB CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(C)C)cc1OCC 102878064 PANRTMOTATWIRB-YFVVEFNMSA-N 536.669 4.961 30 40 KJEB CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(CC)CC)cc1 102890416 NGFFYCHDLAIYJL-ONQGDUAMSA-N 522.642 4.790 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1 103786913 OOZTXXRCGKWYPD-SELCLYCASA-N 609.704 4.656 30 40 KJEB Cc1cc(C)c([N+](=O)[O-])cc1-c1ccc(/C=N\N=c2[nH]c3nonc3[nH]c2=Nc2ccc(Br)cc2)o1 408720622 AKGGFYRPSUNLKW-GATIEOLUSA-N 549.345 4.594 30 40 KJEB C#CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(c2ccccc2)N=3)cc(Br)cc1OC 408831643 ZYHQAFRRJFLRAX-KOBOZNMDSA-N 689.584 4.736 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccccc2F)c(Br)c1 408941453 CXJPXUULQXUTIX-CFXZTRMJSA-N 671.520 4.688 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Cl)ccc4OCc4ccc(C#N)cc4)c(=O)n32)cc1OCC 408951624 USOTWHDWMDMUGQ-BCQKFBGJSA-N 630.122 4.920 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4sc(C)c(C)c4C#N)c3C)c(=O)n2[C@H]1c1cc(OC)ccc1OC 409055172 KEVPNQWOHVXUKG-INJWXVQMSA-N 616.765 4.773 30 40 KJEB C=CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(CC)cc3)C(=S)N2CC(=O)OC)cc1OC 409071716 PFRSOQGFRXYRHO-MOSHPQCFSA-N 501.004 4.623 30 40 KJEB C#CCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@H](c1cc(OC)c(OCC)cc1Br)C(C(=O)OCC)=C(C)N=2 409089565 JCAYXJYROAKNAY-DJTCXORXSA-N 690.410 4.743 30 40 KJEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 409124100 JDMUNVFDGALVSH-UHFFFAOYSA-N 518.422 4.743 30 40 KJEB COc1cc(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1OCC(=O)OC(C)C 1531382850 PMIFNIOUWFJVEU-WKULSOCRSA-N 505.958 4.938 30 40 KJEB Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Br)c2)ccc1OCC(C)C 9174632 KGXLBRHBAKYIPW-QHCPKHFHSA-N 515.448 4.932 30 40 KJEB COc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC 9312382 YINXQVOXWRJZKR-MUUNZHRXSA-N 530.621 4.731 30 40 KJEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 59090427 BRZUNHZHUVPUMX-NDEPHWFRSA-N 570.598 4.801 30 40 KJEB COC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccccc3)C2)[C@@H]1c1cccs1 100159947 ZHIKKBHJHWLPKW-CKUXNOBLSA-N 532.593 4.634 30 40 KJEB COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 101299795 OZCGEXQVTIUGGG-DAUVFYNJSA-N 589.783 4.998 30 40 KJEB CCCCOc1cccc(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 101310591 YNISCSNKDQPZSB-FZSURXGZSA-N 587.764 4.603 30 40 KJEB COc1ccc(CCN2C(=O)[C@@](NC(=O)c3cc(OC)c(OC)c(OC)c3)(C(F)(F)F)C(C(=O)c3ccccc3)=C2C)cc1 102537224 HSEIMWYKQVKJSJ-WJOKGBTCSA-N 612.601 4.994 30 40 KJEB C#CCn1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)c2ccccc21 103789101 VYIUORBRFVCGPO-LJJBLSSYSA-N 569.992 4.582 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl 112263891 ZXNWAGBTXPUGQC-UHFFFAOYSA-N 555.831 4.993 30 40 KJEB C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(SC)cc1)C(C(=O)OCC)=C(c1ccccc1)N=2 408775213 RIFQNHGVBJCBIP-HRLSHZPLSA-N 566.704 4.670 30 40 KJEB C=CCOc1c(I)cc(I)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(F)cc1)C(C(=O)OCC)=C(C)N=2 408808037 DKTPPHMWWLXCFS-ZRELAVNMSA-N 730.337 4.711 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccc(C#N)cc4)c3)c(=O)n2[C@@H]1c1ccc(C)cc1 408826801 KXBDEQYQQUMEED-USDTVRPUSA-N 549.652 4.557 30 40 KJEB CCOc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)cc(Br)c1OCC(N)=O 408860505 XFFWGJRJAXCGFW-MFOYZWKCSA-N 524.824 4.565 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1OCC 408872846 JYOSJYMVCMTDHV-UNOMPAQXSA-N 533.375 4.674 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc(OC)c1OCc1ccc(F)cc1 408913657 MTCSSXHJVWTCNC-YDZHTSKRSA-N 504.489 4.947 30 40 KJEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Br)c1OCC(=O)Nc1ccc(F)cc1 408930332 VNSNCSYTOIQWKA-MJCMWSLQSA-N 522.396 4.536 30 40 KJEB C#CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)cc1OC 409031712 KLPAABWCQMCHQW-GVMLUORFSA-N 706.986 4.866 30 40 KJEB C=CCOc1c(Br)cc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(OCC)cc2)C1=O 409048237 RXABEGJABFAVLB-GZTJUZNOSA-N 550.203 4.842 30 40 KJEB C=CCN1C(=O)S/C(=C\c2cn(CC(=O)NCc3ccco3)c3ccc(Br)cc23)C1=O 409136139 SRVICVFGTHTUKO-OCKHKDLRSA-N 500.374 4.536 30 40 KJEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c(OCC(=O)N3CCOCC3)c([N+](=O)[O-])c2)cc1C(C)C 409278241 FCCPRCJMZZWEFK-UHFFFAOYSA-N 643.697 4.931 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)O)c(Br)c1Br 409313799 DGLVHDOSHQHECN-UHFFFAOYSA-N 632.103 4.991 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)=O)c(Br)c1 409314792 HGWKIKFWFPQKAO-UHFFFAOYSA-N 507.182 4.682 30 40 KJEB C=CCOc1c(OC)cc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409320722 CNAJUTZHSFZEML-UHFFFAOYSA-N 515.364 4.865 30 40 KJEB COC(=O)COc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 409326432 KFGKAHAWWUGKMA-UHFFFAOYSA-N 543.374 4.549 30 40 KJEB COCCc1noc([C@@H](CCS(C)(=O)=O)NC(=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)n1 1547138420 AFGQIVPYZMJVBQ-NJIGLLBRSA-N 778.302 4.852 30 40 KJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(O)c(OC)c1 2074200 CVQSDWJNGPHWCO-PPHZAIPVSA-N 507.583 4.733 30 40 KJEB COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3)CC(=O)N2CCc2ccc(OC)c(OC)c2)cc1 9216593 QZOGECWFPTZOSB-OJEZVBBGSA-N 519.623 4.915 30 40 KJEB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N3CCS/C3=N\[C@H](C)c3ccccc3)cc2)cc1 12532901 VHSDMGYENXNUDL-MABPWNACSA-N 523.680 4.892 30 40 KJEB O=C(/N=C/NOCc1cccc(C(F)(F)F)c1)C1=NO[C@@H](CNc2ncc(C(F)(F)F)cc2Cl)C1 12956720 CUMYFLFPNFUXLF-CQSZACIVSA-N 523.821 4.606 30 40 KJEB C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C 14133873 KHRXRQVATVBGRD-GOSISDBHSA-N 505.069 4.740 30 40 KJEB CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12C(=O)N1c3c(cc(F)cc32)[C@H](C)CC12CCCC2 14162311 AHRQURGEYIANLS-HOLBHBGLSA-N 508.590 4.637 30 40 KJEB CCN(CC)c1ccc([C@H]2C3=C(C[C@@H](c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3ncnn32)cc1 18198133 GJNYAFADSCDGGP-DWXRJYCRSA-N 503.603 4.566 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C 97956830 OSCUUDVWMYMWAD-HXUWFJFHSA-N 537.550 4.636 30 40 KJEB CCOC(=O)C1=C(N)N(c2cc([N+](=O)[O-])ccc2C)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccs3)C2)[C@@H]1c1cccnc1 100173570 KMDBGTVUTBBXCC-KSNOWIBYSA-N 602.669 4.887 30 40 KJEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1 101317559 NIIBWMMFPMOKIQ-IEHNHDSGSA-N 527.067 4.763 30 40 KJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(Br)cc1 102529869 IPRNHHLYWRSLRM-MOBKVPTQSA-N 527.415 4.967 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(C#N)cc4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1 408828135 LOMRMZMIOGZOFT-IMUCPKNRSA-N 593.705 4.956 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCc5ccc([N+](=O)[O-])cc5)cc4)c(=O)n32)cc1 408847006 KYGASEBUOSCZNP-WWWKDLBZSA-N 611.676 4.850 30 40 KJEB CCOc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(I)c1OC 408892907 AIBUSWRMSKGEFF-UHFFFAOYSA-N 507.368 4.742 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(OC)c1OS(=O)(=O)c1ccccc1 409068650 SGKMPDFABQESCM-HMMYKYKNSA-N 552.992 4.511 30 40 KJEB COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(Br)c1OCC(N)=O 409283777 PYEJNOSLODEPGO-UHFFFAOYSA-N 575.341 4.600 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@@H](C)C(=O)OC)c(Cl)c1 409290323 LBGAIWHMGVZIQP-NSHDSACASA-N 527.202 4.851 30 40 KJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@@H](C)C(=O)O)c([N+](=O)[O-])c1 409296021 GRBWCFCPRBEPTI-NSHDSACASA-N 537.754 4.578 30 40 KJEB N#CCOc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 409306895 RCBDHZZRDKNQGD-UHFFFAOYSA-N 510.348 4.899 30 40 KJEB C=CCc1cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc(OCC)c1O[C@H](C)C(=O)O 409311136 DMLPXTHVZYIFAF-MRXNPFEDSA-N 542.430 4.973 30 40 KJEB C=CCc1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(N)=O 1531329306 QMXYOEFIODCYSB-ZJIVOUCISA-N 541.446 4.546 30 40 KJEB N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1 3191682 YWGIYFKXZUJLSO-UHFFFAOYSA-N 531.619 4.739 30 40 KJEB N#C[C@@H](c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(Cl)cc1 57061427 GHLGYKDWLKANFO-VWLOTQADSA-N 518.042 4.644 30 40 KJEB O=C(C[C@H]1S/C(=N/S(=O)(=O)c2ccc(Cl)cc2)N(C2CCCCC2)C1=O)Nc1ccc(F)cc1 101042503 DVEONEBDTPMOHP-NUIVBQGBSA-N 524.039 4.829 30 40 KJEB CN(C)S(=O)(=O)c1cccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3)C(=O)N2[C@H]2CCCc3ccccc32)c1 111679219 VLKJAHFSFYQGPA-UJLNZSQCSA-N 562.717 4.975 30 40 KJEB CCc1cccc(CC)c1N1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 245228746 DUJXDPBDMAMDDJ-UEVZGMORSA-N 571.765 4.549 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCc5ccc6c(c5)OCO6)cc4)c(=O)n32)cc1 408857664 PDVVHTKWEMTWMR-IMUCPKNRSA-N 610.688 4.671 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3cccc(F)c3)c(Br)c2)C(=O)NC1=S 408902617 LCFBJRUTJDNHFX-OVCLIPMQSA-N 554.235 4.742 30 40 KJEB CC/N=C1/S/C(=C/c2cc(I)c(OCc3cccc(C(=O)O)c3)c(OC)c2)C(=O)N1CC 408932383 WLVRGTGOGWMKEY-VTNZUCANSA-N 566.417 4.889 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(C)n(-c2ccc(C)c(I)c2)c1C 408959427 ZPLKVDQWSOHDDI-NJDCTWPSSA-N 701.562 4.528 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(OCC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409077673 FSORZYUHEWUSCO-FYJGNVAPSA-N 574.502 4.795 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(=O)OCC)c(OC)c1 1531224952 FXMRQCQSFMWZKS-RPPGKUMJSA-N 536.810 4.598 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O)c(I)c1 1531263115 NCBSSJYYXVBNEG-SSDVNMTOSA-N 526.172 4.694 30 40 KJEB Cc1ccc(S(=O)(=O)/N=C2/S[C@@H](CC(=O)Nc3ccc(Cl)cc3)C(=O)N2C2CCCCC2)cc1 34721041 JQZDULICQUAWGA-BPMVYWJCSA-N 520.076 4.999 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccc([N+](=O)[O-])c4)[C@@H]3c3ccccc3OC)c2c1 59091342 RAUAWKFXROYEOG-SANMLTNESA-N 527.533 4.914 30 40 KJEB O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(Cl)cc2Cl)/C1=C(\O)c1ccc(Br)cc1 102516042 QHHQLHOEFCTPHL-YDJIHCHBSA-N 540.241 4.510 30 40 KJEB C=CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CCCCCCC)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 102826327 ZZJAJIKORRELKH-MIOXIQPJSA-N 613.736 4.577 30 40 KJEB COC(=O)c1ccc(COc2ccc(/C=N/Nc3ccc(S(=O)(=O)Nc4ccccc4C(=O)O)cc3[N+](=O)[O-])cc2)cc1 102982320 FTZPNXAMODBDPA-OCSSWDANSA-N 604.597 4.905 30 40 KJEB C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](Cc5c[nH]c6cc(O)ccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 118919096 CLJHTAZTBIYJPD-ZWVNYEITSA-N 587.717 4.685 30 40 KJEB CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\N=C\c3ccc(OC)cc3)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1 150403158 YXHFSIPNEFWFNI-VRNGRRBVSA-N 640.722 4.537 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 408724788 CATLGLQQKPMRCB-XSTKMXAKSA-N 751.599 4.879 30 40 KJEB C#CCOc1c(I)cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc1OC 409037662 UFCKJADGAQJCFE-IZZDOVSWSA-N 562.232 4.813 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(C)n(-c3ccc([N+](=O)[O-])cc3)c2C)C1=O 409054241 TUVPNRMQCMWZQE-JCMHNJIXSA-N 517.563 4.864 30 40 KJEB CCOC(=O)COc1c(Br)cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC 409098892 REXZWJFLSGKQDL-PGGKNCGUSA-N 520.258 4.773 30 40 KJEB CCOC(=O)C1=C(Nc2ccc(OCC)cc2)S/C(=C\c2cn(CC(=O)NC3CC3)c3ccccc23)C1=O 409123105 DXZDFTCZBNJKQU-IWIPYMOSSA-N 531.634 4.862 30 40 KJEB O=C(COc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1I)N1CCOCC1 409294482 OTIIHSZIKJPIEQ-UHFFFAOYSA-N 634.430 4.534 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)O)c(OC)c1 409321827 VCVLNMFOBCHSLM-GFCCVEGCSA-N 522.783 4.680 30 40 KJEB COCCN1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)O)o3)c(OC)c2)SC1=Nc1ccccc1 409385520 MUSUPIOVYFDWAX-VRXUDNSFSA-N 508.552 4.816 30 40 KJEB CCOC(=O)[C@@H](C)Oc1cccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1 1531157082 QTVXYAZIWSZWLL-ZASWBZMTSA-N 500.393 4.669 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(OC)c1OCC(=O)O 1531347452 GOYWGEGJRSZEKR-LUKCILAXSA-N 522.783 4.680 30 40 KJEB Cc1ccc(N2C(=O)[C@@](NS(=O)(=O)c3ccc(C)cc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 2421726 IWKYSWVXWDFGED-XMMPIXPASA-N 506.546 4.573 30 40 KJEB C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@]1(O)[C@@H](C)C(=O)O[C@H]21 100504670 JGHHBSWUDDWFLZ-YQDDJVQDSA-N 634.763 4.813 30 40 KJEB C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N[C@H](C)c2ccccc2)c1 102142749 MJGOCUSNSGLJQE-LJQANCHMSA-N 543.041 4.764 30 40 KJEB C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(C)N=3)cc1Br 163646346 NMCNWPIJDARODH-MFUBYVTQSA-N 678.399 4.905 30 40 KJEB C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 223109278 GFNOVNBQEYOUFA-GDLZYMKVSA-N 580.150 4.656 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCC#N)c(Br)c3)c(=O)n2[C@H]1c1ccc(C)cc1 408826314 BWQWVZPNIFDPLP-IMEWXKHHSA-N 631.346 4.534 30 40 KJEB CCOC(=O)c1ccc(COc2ccc(/C=N\N[C@@H](O)COc3ccc([C@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)cc2Br)cc1 408947298 IYPPQOVFJHHUAI-GBGCSXOCSA-N 725.593 4.725 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Cl)ccc4OCc4ccc(C#N)cc4)c(=O)n32)cc1OCC 408951628 USOTWHDWMDMUGQ-MSXCPPJZSA-N 630.122 4.920 30 40 KJEB C=CCc1cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc(OC)c1OCc1ccccc1 408959198 YSAGEQLGUMDLSN-NOQHEXGRSA-N 644.725 4.523 30 40 KJEB Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cc(Br)ccc3OCc3ccccc3C#N)C2=O)cc1 409022516 ACMMZLXNWQZWKV-YDZHTSKRSA-N 545.393 4.740 30 40 KJEB C=CCOc1c(Cl)cc(Cl)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2 409038335 OIMATCIJYTYAKA-IMEWXKHHSA-N 529.445 4.670 30 40 KJEB CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2cn(CC(=O)NCCCOC)c3ccccc23)C1=O 409146147 RQSCCBRGCGFCMY-JLPGSUDCSA-N 533.650 4.646 30 40 KJEB CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)OC(C)C 409300101 UTOSUKPOGFPIBP-UHFFFAOYSA-N 575.416 4.802 30 40 KJEB C=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OCC)c1OCC(=O)N1CCOCC1 409301565 ASONVZVSSFLCFJ-UHFFFAOYSA-N 558.679 4.691 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCN(C)C)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547138352 INAIMGXSDGGOJX-NQNGNYMJSA-N 603.137 4.666 30 40 KJEB biogenic COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@H]2c2ccc(O)cc2)cc1OC 1104763 DEEGMUVAWZOPQV-XMMPIXPASA-N 538.394 4.993 30 40 KJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OCC)c(OCC)c2)cc1 9177920 OXGIOIDTEXNCEE-CJJGVWJISA-N 510.631 4.646 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@H]1c1ccccc1C 17166838 DQPCHKWAFJHYNG-QGUKFAFCSA-N 503.595 4.718 30 40 KJEB O=C(Oc1ccc(/C=C2\S/C(=N\c3ccc4c(c3)OCO4)N(c3ccc4c(c3)OCO4)C2=O)cc1)N1CCOCC1 33355209 TYVDLZASVWGENX-OLEFXAGWSA-N 573.583 4.784 30 40 KJEB CCc1ccc(S(=O)(=O)/N=C2/S[C@H](CC(=O)Nc3cccc(OC)c3)C(=O)N2C2CCCCC2)cc1 33740268 MVHZHGLDBYKWTE-ZKZPFDSASA-N 529.684 4.608 30 40 KJEB O=[N+]([O-])c1cc(/C=N/Nc2nc3ccccc3s2)ccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 59488831 FMPUKHIITCBARD-JFLMPSFJSA-N 516.583 4.701 30 40 KJEB COc1ccccc1[C@@H]1[C@]2(C#N)CN(c3ccccc3)C[C@]1(C#N)C1=NCN(c3ccccc3)CN1C2=S 101465654 SIPHZQAELDGGRL-NSGJQZOKSA-N 518.646 4.796 30 40 KJEB O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(Cl)cc2Cl)/C1=C(\O)c1ccc(Br)cc1 102516034 QHHQLHOEFCTPHL-NHFXJNLRSA-N 540.241 4.510 30 40 KJEB C#CCOc1c(I)cc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)n2CC)C(=O)O)cc1OC 408631313 DGUROKWYEIODLB-NHDPSOOVSA-N 621.453 4.825 30 40 KJEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc24)C(C(=O)OCC)=C(C)N=3)cc1 408726255 MOWKMRFSLAUMPB-MGXIGDRJSA-N 540.641 4.525 30 40 KJEB O=C1NC(=Nc2ccc([N+](=O)[O-])cc2Br)S/C1=C/c1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 408752159 GJSGWJYBTUCILP-RGVLZGJSSA-N 605.404 4.925 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCc2ccccc2)c(OCC)c1 408950728 MNATVAIVHSSZBS-VDTKIMDMSA-N 697.583 4.947 30 40 KJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Br)c(OCC(=O)O)c([N+](=O)[O-])c3)cc12 409295025 NMEWOGCQUBOLAQ-UHFFFAOYSA-N 593.346 4.835 30 40 KJEB CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409303076 GRBYGQAZTCJNAT-OAHLLOKOSA-N 530.419 4.678 30 40 KJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1OCC(=O)Nc1ccc(C)cc1 409404528 DPEOWQZWZRIXRN-WWLNLUSPSA-N 586.870 4.968 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1ccc(SC)cc1)C2=O 524730193 ZCBYHIDBERUZHM-PTEODDATSA-N 513.999 4.560 30 40 KJEB biogenic CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OC)cc1OC 1531289426 FPGOYPPJNBYNJO-FOKLQQMPSA-N 509.198 4.773 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cn2)c([N+](=O)[O-])c1 1531347033 HMXQSTHTYWAFFW-RPPGKUMJSA-N 553.329 4.997 30 40 KJEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3cccc(O)c3)cc2)c1 8739159 MZRVHLINDADTSP-HHHXNRCGSA-N 500.595 4.810 30 40 KJEB CCN(CC)c1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(OCc2ccc(Cl)cc2Cl)c1 8872358 FDCXRVLSWFAVAJ-BIZUNTBRSA-N 615.566 4.723 30 40 KJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC 35147276 ZWXKYVMHHCTCTR-MYLCPLCOSA-N 529.589 4.942 30 40 KJEB COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(F)cc1 100156078 KOYOCTDGXGOTJS-AYRHNUGRSA-N 574.580 4.720 30 40 KJEB CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(Cl)ccc3OCC#N)c(=O)n2[C@H]1c1ccc(Cl)cc1 103788849 JOQORKAWQLFNEQ-SQWSFHKJSA-N 582.387 4.550 30 40 KJEB CCCCCCCCOc1c(Br)cc(C=C2C(=O)NC(=S)NC2=O)cc1Br 408538934 RQORBWGJJHLGCG-UHFFFAOYSA-N 518.271 4.865 30 40 KJEB CCOc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)cc(I)c3O)S2)cc1 408743280 VPGFHRYJRRGJIB-NVNXTCNLSA-N 500.745 4.941 30 40 KJEB CCOC(=O)c1ccc(COc2ccc(Br)cc2/C=N\N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1 408952270 NUMKFVAVAMLQKL-WWZSTUTESA-N 725.593 4.725 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1c(C)n(Cc2ccc(F)cc2)c2ccccc12 408957296 SQCGMETWUJWGTO-UAJVVIKVSA-N 629.689 4.658 30 40 KJEB 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(Cl)cc3[N+](=O)[O-])C(=O)[C@@H]12 409042264 XBNNHSXMZKSOMD-OWBRCVDYSA-N 645.071 4.838 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(OC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409083903 VYZQFSOCATZAKZ-UDWIEESQSA-N 562.466 4.838 30 40 KJEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 409231012 ATOBBPZVTMEVSF-PCLIKHOPSA-N 586.601 4.841 30 40 KJEB CCOC(=O)Cn1c(C)c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 409294458 AQFBJUDHJSYVKA-UHFFFAOYSA-N 509.404 4.991 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409340983 CVIFGBFSKTVQBV-QHCPKHFHSA-N 522.631 4.847 30 40 KJEB COc1cc(/C=C2/Oc3c(ccc4c3[C@@H](c3ccc(OC)c(OC)c3OC)CC(=O)O4)C2=O)cc(OC)c1OC 1081801489 DVKLQJUHAUNYTR-PGNNWUFWSA-N 548.544 4.795 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccccc2)nc1C 703188 JXGCVLKTBXUDTC-QKKBWIMNSA-N 504.564 4.735 30 40 KJEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccccc3F)cc2)c1 8856746 DSYSMZGSWJBJGM-NDEPHWFRSA-N 530.596 4.624 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1OC 9471286 CAWROMRZWZZTPP-MHZLTWQESA-N 515.562 4.686 30 40 KJEB CCCC1=C(C(=O)OCC)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1 100160275 LACOWOPSHRCENE-CQLNOVPUSA-N 537.634 4.971 30 40 KJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 102528928 HJEVSUSFWYTCGX-JBCNATCCSA-N 505.483 4.979 30 40 KJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)[C@H]2c2ccc(C(C)C)cc2)nc1C 102695989 UXDRUKKBTZXSOW-JBCNATCCSA-N 506.580 4.996 30 40 KJEB CCN(CC)S(=O)(=O)c1cccc(N2C(=O)/C(=C\Nc3sc4c(c3C#N)CCC4)c3ccccc3C2=O)c1 103004157 PHQZOEVYDFNYNB-ULJHMMPZSA-N 546.674 4.779 30 40 KJEB C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](CC(=O)O)[C@H]5CCOC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@@]21C 118918718 QDZHOVYHXGERTQ-DNBKPKDXSA-N 568.755 4.851 30 40 KJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(Br)cc1 408702626 MBJAGWUYJJYCDN-FQEVSTJZSA-N 503.349 4.751 30 40 KJEB O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cc(I)c(OCc2ccc([N+](=O)[O-])cc2)c(I)c1 408917750 AUICKFNFCDFOPB-CYWGXJPHSA-N 683.240 4.914 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 409067555 FFVBKPPLGHRADE-PCLIKHOPSA-N 557.559 4.976 30 40 KJEB C=CCn1c(C)c(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)c2ccccc21 409103511 CAIOTRIDZNTAAO-ACJNQYEBSA-N 554.716 4.561 30 40 KJEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc24)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC 409105994 LYAUEYQFRANUAJ-YOWYGEOISA-N 597.737 4.839 30 40 KJEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)cc1OC 409269829 FHPLNWZBJOFODN-VXLYETTFSA-N 596.830 4.949 30 40 KJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OCC(=O)N4CCOCC4)c(I)c3)cc12 409287339 UEQIWUHGKWRSQJ-UHFFFAOYSA-N 664.456 4.543 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1ccc(Br)s1)C2=O 524731776 KFHQBNLWHQBMFQ-WUGBYWSNSA-N 552.830 4.662 30 40 KJEB biogenic CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(O[C@@H](C)C(=O)O)ccc2ccccc12 1531238737 RZRQJRSLQJPKIO-FYDYWCEBSA-N 508.372 4.999 30 40 KJEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1 101317531 FYSRRDDCFNVSBP-KPTISMGKSA-N 543.066 4.599 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(O)c(OCC)c2)nc1C 102890842 HNZOETKTHIWVPN-MOBKVPTQSA-N 552.605 4.676 30 40 KJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(O)c(OC)c1 102929897 MVVYUCUHJCFDHN-UUALVTFQSA-N 517.578 4.746 30 40 KJEB N#Cc1ccc(OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@]2(O)C(F)(F)C(F)(F)C(F)(F)F)cc1 408563457 MFHDZCRSNKMXMH-SFHVURJKSA-N 523.792 4.749 30 40 KJEB C=CCOc1cccc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1 408629681 GFGPMLCSARLTSL-UHFFFAOYSA-N 546.001 4.964 30 40 KJEB COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C)c(C)c3)o2)C1=O 408876499 LOPYGRPUILIUGM-CVKSISIWSA-N 541.604 4.645 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1 408940727 CHRZUEWUPWTOBS-PZTKYJRTSA-N 701.546 4.696 30 40 KJEB CCOc1cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccc(Cl)cc1 408957828 UIQRVKFXQFXGCK-PJEGCRLUSA-N 653.132 4.838 30 40 KJEB C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 409014967 QZXJMWTUQWRIBA-SITPEIFSSA-N 526.567 4.899 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409038252 VAZPLCQLVCVVSC-CFPUELQSSA-N 732.211 4.861 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2cc(Br)ccc2OC)C1=O 409051529 DTSFTUKNXHVRMF-BOPFTXTBSA-N 522.804 4.973 30 40 KJEB CCOC(=O)COc1c(I)cc(/C=C2\SC(NC(=O)c3ccccc3Cl)=C(C(=O)OCC)C2=O)cc1OC 409052439 SLPMZLKBWNQKRV-UNOMPAQXSA-N 671.893 4.757 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@H](C)C(=O)O)c(Br)c1 409297363 WHZXCKBPHSHMRQ-SNVBAGLBSA-N 557.626 4.871 30 40 KJEB O=C1CSC(=S)N1/N=C\c1cc(I)cc(I)c1OCc1ccccc1 409341420 BOMMLRXTMLTFNT-ZBKNUEDVSA-N 594.237 4.669 30 40 KJEB COC(=O)[C@H](C)Oc1ccc(Br)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409403810 MZTGVUMDLCBGQA-INIZCTEOSA-N 506.356 4.649 30 40 KJEB COc1cc(/C=C2/Oc3c(ccc4c3[C@@H](c3coc5ccccc5c3=O)CC(=O)O4)C2=O)cc(OC)c1OC 1081801657 HAPYHXFRHQVIHX-WVCJYUAVSA-N 526.497 4.876 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1OCC(=O)Nc1ccccc1 1531227102 PFQMBROIMRDTRY-RWPZCVJISA-N 564.396 4.919 30 40 KJEB COc1ccc(CCC(=O)N[C@]2(C(F)(F)F)C(=O)N(CCc3ccc(OC)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 2593650 FGFCEIMGWUCVQG-LJAQVGFWSA-N 558.597 4.782 30 40 KJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 8900489 PCVVXNOJWRLZKQ-OAQYLSRUSA-N 510.568 4.577 30 40 KJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1C 9993932 XPDODXYHLGSKFG-AREMUKBSSA-N 502.567 4.975 30 40 KJEB COC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@@H]1c1ccc(F)cc1 100155807 PTBJKMYGZGXNBI-KSNOWIBYSA-N 544.554 4.712 30 40 KJEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(OC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1 100283720 SNDQSRQUKYMOFF-WCYRKSIYSA-N 564.638 4.705 30 40 KJEB C#CCn1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21 408912815 LVSAXEQHCVAKQI-GRPHBVMCSA-N 587.701 4.922 30 40 KJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OC(C)=O 409277812 CSTNATFHNVDCAN-UHFFFAOYSA-N 588.050 4.809 30 40 KJEB CCNC(=S)N/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)c(I)c1 409372471 LEFLXFLQFRTZMV-LSFURLLWSA-N 508.212 4.995 30 40 KJEB N#Cc1ccccc1COc1c(Br)cc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409404125 CGZRGBOTTWSQBT-MFRYECHYSA-N 510.775 4.694 30 40 KJEB C=CCOc1c(I)cc(I)cc1/C=C1/N=C(c2ccc(NC(C)=O)cc2)OC1=O 6073749 HDVADIHCGRPPTK-VCHYOVAHSA-N 614.177 4.764 30 40 KJEB C#CCOc1c(Cl)cc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1OCC 15231375 XOLNLVFZWVQRPO-FFSFIXPCSA-N 510.977 4.977 30 40 KJEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccc(Br)cc3)oc12 20219812 UAGRYCULBQCCGW-NRFANRHFSA-N 513.388 4.734 30 40 KJEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccccc3)cc2)c1 20228183 MZDAEZLUOUBGOQ-LJAQVGFWSA-N 526.633 4.875 30 40 KJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Br)cc2)cc1C 24080644 VECALQWBQNAWEM-QFIPXVFZSA-N 501.421 4.686 30 40 KJEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 97947635 QNJGYFUVXPPDOE-QZVQSRICSA-N 646.725 4.751 30 40 KJEB CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCCC(C)C 97966747 LVWTYMLEACXRQS-YKGWIAGDSA-N 578.706 4.744 30 40 KJEB CCOC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3cccs3)C2)[C@@H]1c1cccnc1 100159694 MRJUBFYUXAOKTG-QDSKXPNFSA-N 561.635 4.809 30 40 KJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(Cl)c3)[C@@H]2c2cccc(F)c2)nc1C 102523728 LBMORPBRBXLCDR-GHNGSUTGSA-N 516.934 4.666 30 40 KJEB COC(=O)[C@]1(C#N)[C@H](c2ccc(OC)c(OC)c2)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@@H]21 248140843 RZBCFKXJEQWHAQ-LCQQBMRFSA-N 539.544 4.546 30 40 KJEB COc1ccc(Br)cc1/C=C1/SC(=Nc2cccc(I)c2)NC1=O 408749512 QALAUCUCEDKQKY-OVCLIPMQSA-N 515.170 4.954 30 40 KJEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(I)c(OCC(=O)O)c(I)c3)S2)c(C)c1 408773956 KGSHLKZKRNVHQW-PXNMLYILSA-N 634.233 4.868 30 40 KJEB 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(c3ccccc3Cl)C(=O)[C@H]12 408866228 GEQVAWMHYCEIHW-LQOBCMCISA-N 574.036 4.684 30 40 KJEB C=CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)cc1OC 408895263 DIGHFAPVGOQGLE-DHDCSXOGSA-N 505.752 4.651 30 40 KJEB C=CCc1cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc(OC)c1OCc1ccccc1F 408944899 GZICQUGBWSQLAQ-XPLBROKISA-N 662.715 4.662 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCc2ccc3c(c2)OCO3)c(OCC)c1 408951952 NQARHQLEHNZDMX-KKAIHFHCSA-N 741.592 4.676 30 40 KJEB COC(=O)COc1c(Cl)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1OC 409287188 ZCRSXVLGEXZBCX-UHFFFAOYSA-N 547.951 4.914 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1ccccc1C#N 409299760 VERIFXAKRHUBJU-UHFFFAOYSA-N 518.327 4.709 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)OC)c(Br)c1 409317534 VBZBFVMNNXOTHK-UHFFFAOYSA-N 571.653 4.961 30 40 KJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCOC)cc1OCC 102933430 DPQAWCGHLWJFFB-BFLOGMOSSA-N 509.599 4.656 30 40 KJEB Cc1[nH]c2ccccc2c1/C=N/n1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1cccc(S(=O)(=O)N(C)C)c1 102959944 OAJFKQJXHRGYIP-MDIMHLADSA-N 586.699 4.702 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl 112264024 WQWXDEVTGWOXKF-ZDUSSCGKSA-N 534.425 4.691 30 40 KJEB O=[N+]([O-])c1ccc(COc2ccccc2/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCCC3)[nH]2)cc1 408728223 XBUUHVXTYHNSAP-MTDXEUNCSA-N 510.558 4.571 30 40 KJEB 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(I)c1 408957390 SVGBMYOPUTWNJK-GDGOIAAYSA-N 823.435 4.851 30 40 KJEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(I)c1O[C@@H](C)C(=O)O 409306612 RBSAJPYACYWGKO-HNNXBMFYSA-N 575.403 4.792 30 40 KJEB CCOC(=O)[C@@H](C)Oc1cc(N(C)C)ccc1C=Nn1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O 409327206 RHHVAEPUZGWHPO-DLBZAZTESA-N 543.462 4.951 30 40 KJEB CCNC(=S)N/N=C/c1cc(I)c(OCc2ccc(I)cc2)c(OCC)c1 409372979 OTRBKCYFJXVIHP-FOKLQQMPSA-N 609.271 4.691 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(OC)cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531303413 SMYMBIJLJIUMPJ-OGYCJMONSA-N 575.416 4.802 30 40 KJEB O=c1[nH]c2c([nH]c3ccc(Cl)cc32)c(=O)n1/N=C/c1c(Br)cc(Br)cc1Br 1848121 LGPVSVIQUZDDLT-GEVRCRHISA-N 575.442 4.994 30 40 KJEB CCOC(=O)Cc1csc(NC(=O)CSc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)c2C#N)n1 8414303 KJCFLCXHKCEEKF-UHFFFAOYSA-N 536.557 4.941 30 40 KJEB COc1cc(OC)c(/C=N/Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[N+](=O)[O-])c(OC)c1 12532708 OXCIVJGRJCIMHI-ZMOGYAJESA-N 520.951 4.521 30 40 KJEB CC(C)CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)c1 102076624 YZYIOOQJUIFDQU-XIFSCCLJSA-N 548.680 4.579 30 40 KJEB COc1cc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC 102925771 XFKVLJJTFKIAFL-DFXXOVSGSA-N 560.647 4.583 30 40 KJEB COc1cc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc(OC)c1OC 102930836 GUKIJMUWYHNGJZ-NHFXJNLRSA-N 510.499 4.681 30 40 KJEB COc1cc(/C=N/n2c(-c3ccc(O)c(C(N)=O)c3)cs/c2=N/C2CC2)ccc1OCc1ccccc1 102960970 VOLLFKCOUININK-WUIBPDFCSA-N 514.607 4.554 30 40 KJEB COc1ccccc1[C@H]1[C@@]2(C#N)CN(c3ccccc3OC)C[C@@]1(C#N)C1=NCN(c3ccccc3OC)CN1C2=S 103519065 HTUWIBDKDVNNHQ-DOTMXCTOSA-N 578.698 4.813 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)c(=O)n2[C@H]1c1cc(OC)ccc1OC 103904353 QGWNCMQJBBSDHG-QHCWNQLDSA-N 618.715 4.690 30 40 KJEB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C4(C#N)CC4)cc3)cc2)cc1Cl 222733741 XKFYLEHQZBKQQW-UHFFFAOYSA-N 511.987 4.722 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)c(OC(C)C)c(Br)c1 408958780 WSQOPKJZGSIQGU-FFMSWPIDSA-N 684.382 4.519 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1c(OCc2ccc([N+](=O)[O-])cc2)ccc2ccccc12 408959187 YQTIFNVVOHKLHD-YVTLXILBSA-N 669.691 4.848 30 40 KJEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCc3ccc(C#N)cc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 409099397 RZUNAWFWLNZJAR-KOHOJCOXSA-N 622.747 4.571 30 40 KJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(OCc2cccc(F)c2)c(OC)c1 409134164 NXEJDIHLIVHFOV-FQEVSTJZSA-N 532.362 4.640 30 40 KJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc(I)cc2)c(Cl)c1 409138047 ZGCJKOUJGPKNDT-FQEVSTJZSA-N 565.791 4.988 30 40 KJEB CC(C)OC(=O)COc1cc(N(C)C)ccc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409293895 JVEYVMJGKGZFJX-UHFFFAOYSA-N 529.435 4.561 30 40 KJEB COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)cc1O[C@H](C)C(=O)O 409302742 FQGTXNNIUFFEBL-GFCCVEGCSA-N 567.234 4.788 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)C(=O)OCC)c(I)c1 1531245288 YBCSBXBOBLKOIR-WOLHVBPDSA-N 612.262 4.929 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(=O)OC)c([N+](=O)[O-])c1 1531318661 PPWBYJWLCATFEI-LUKCILAXSA-N 596.232 4.777 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1O[C@@H](C)C(=O)OCC 1531332184 MBFKZCUJMJGHKE-SSGLAOATSA-N 543.462 4.780 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccccc1C 8416075 DQPCHKWAFJHYNG-QGDZQMKYSA-N 503.595 4.718 30 40 KJEB COc1ccc(/N=C2\S[C@H](CC(=O)Nc3cccc(OC)c3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 13879997 CQIPYPJRZQVDST-MLNTVTBVSA-N 519.579 4.593 30 40 KJEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@H]3c2ccccc2)cc(OC)c1OC 22822020 ZBQVPENSVZGYDU-SZNDQCEHSA-N 500.477 4.738 30 40 KJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OC 102509325 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N#CCOc1c(I)cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1I 408847825 VVVMQMTXBLNDTJ-UXBLZVDNSA-N 684.080 4.936 30 40 KJEB CCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2)cc(I)c1OCC(=O)OC 408932064 SPLWEWXNFPSEPF-VROXFSQNSA-N 522.261 4.707 30 40 KJEB CN(C)c1cc(N/N=C/c2cc(Cl)c(OCCOCCOc3ccccc3)c(Cl)c2)nc(N(C)C)n1 408972699 UZDFFCPJPDMGCR-OGLMXYFKSA-N 533.460 4.836 30 40 KJEB CCOc1cc(/C=N\Nc2nc(=Nc3ccccc3)nc(N3CCCCC3)[nH]2)ccc1Oc1ccc([N+](=O)[O-])cn1 409204200 DIHKOLOVTLQLDB-YKQZZPSBSA-N 555.599 4.968 30 40 KJEB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1OCc1ccc2c(c1)OCO2 409402550 WOOQRUXWWHVIMI-UUYOSTAYSA-N 560.559 4.594 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)ccc1OCC(=O)N1CCOCC1 1531249432 IVDSULROHASXMV-WBBAFLOHSA-N 606.315 4.555 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1O[C@H](C)C(=O)OC 1531326745 UHHMCPIUAHHFLG-WOLHVBPDSA-N 520.811 4.978 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(O[C@H](C)C(=O)OC)c(OCC)c1 1531329295 PBNDXELGAGHPEM-HWDKICEFSA-N 550.837 4.986 30 40 KJEB COc1cc2nc(C)n(CCNC(=O)C[C@H](C3=C(O)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@H](C)CC3=O)c3ccc4c(c3)OCO4)c(=O)c2cc1OC 1547206350 KPZWNSOIWFUGHN-PXHCOSFKSA-N 776.195 4.847 30 40 KJEB biogenic COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 2762121 DOMOVNYJFQQKFO-QUGAMOGWSA-N 542.028 4.917 30 40 KJEB O=C1Nc2ccc(Br)cc2/C1=N/c1c(Br)cc([N+](=O)[O-])cc1Br 8403805 PEORPZFUMLGMTM-UHFFFAOYSA-N 503.932 4.955 30 40 KJEB COC(=O)[C@]1(C#N)[C@H](c2ccc(OC)cc2)[C@@H](C(=O)c2ccc(OC(C)=O)cc2)N2c3ccccc3C=C[C@@H]21 9009678 KUCUPZPBWTYCCF-IEVQEWPMSA-N 522.557 4.554 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(O)c(OCC)c2)nc1C 9045995 WWIOUEZWCPRRCK-FQEVSTJZSA-N 508.552 4.515 30 40 KJEB COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2nccs2)cc1OC 9123119 RYWXIJSGPLETOC-GOSISDBHSA-N 501.358 4.706 30 40 KJEB CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)cc1OCC 9470850 UHQDZNMBNQXKHE-SANMLTNESA-N 525.598 4.650 30 40 KJEB CC(C)CC[C@@H](C)N1C(=O)[C@H](CC(=O)Nc2ccccc2F)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1 97981977 XGQWKKVEIXYSLY-VFYDMCDDSA-N 548.706 4.861 30 40 KJEB CCOC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccccc3)C2)[C@@H]1c1cccnc1 100161075 PJPLXPMSFFGWMV-MZBJOSPHSA-N 555.606 4.748 30 40 KJEB CCOc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(OC)cc3)CC(=O)N2Cc2ccc3c(c2)OCO3)cc1 100824934 LNXLCDBQLYRFSL-OJEZVBBGSA-N 533.606 4.983 30 40 KJEB CCOc1cc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCCCO4)cc(Br)c1O 101390318 CMXMRKDHOPJAAK-UHFFFAOYSA-N 508.372 4.757 30 40 KJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(Cl)cc2)nc1C 102924944 NODCFKVXJGZSKJ-WOOAAIBNSA-N 512.971 4.835 30 40 KJEB CC(=O)[C@@H]1C(=O)c2c(cccc2[N+](=O)[O-])/C1=N\c1cc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1C 103614439 MXFFURTWYFTCHY-QLZSYIJGSA-N 503.427 4.986 30 40 KJEB CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(Cl)c(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 103789038 XWQPJHNOLDAWAQ-SQWSFHKJSA-N 612.413 4.558 30 40 KJEB COC(=O)C1=C(C)N(c2cc(C)cc(C)c2)/C(=C/c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)o2)C1=O 408826213 CLUPQOUFWUKPBO-ZVHZXABRSA-N 541.025 4.906 30 40 KJEB CCOC(=O)c1ccc(COc2c(Br)cc(/C=N\N[C@H](O)COc3ccc([C@@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)cc2OC)cc1 408946210 IGGUMYHGXAKCHW-KCIOEORNSA-N 755.619 4.734 30 40 KJEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1 408987575 QLZPFVPDGHDXFP-LMKKRCETSA-N 555.055 4.601 30 40 KJEB O=C(O)CN1C2=C(C(=O)CCC2)C(c2ccccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C2=C1CCCC2=O 409086287 YXLGWSKRKRXCMO-UHFFFAOYSA-N 533.493 4.793 30 40 KJEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OC(=O)c1ccc2c(c1)OCO2 409140818 FYNKDSOGABFQRO-UHFFFAOYSA-N 519.513 4.902 30 40 KJEB CCOc1cc(/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 409182956 PLSSTJKIIQTDFP-QDTAOSCFSA-N 554.397 4.866 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1O[C@H](C)C(=O)O 409327696 WIPBVCNEWDDYLU-GFCCVEGCSA-N 522.783 4.508 30 40 KJEB C#CCOc1c(I)cc(/C=C2/SC(=S)N(c3ccc(N(C)C)cc3)C2=O)cc1OC 409348126 RMDVNVNALAAPDR-CPNJWEJPSA-N 550.443 4.784 30 40 KJEB COc1ccc(CCN2C(=O)[C@@](NC(=O)c3ccccc3F)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1OC 3624290 VDPJIMNJWLCRTN-HHHXNRCGSA-N 548.533 4.602 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCCN(C)C)cc1OC 20065031 NGBGZOPEARMEBM-HHHXNRCGSA-N 524.658 4.967 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@@H]2c2cccc(OC)c2OC)nc1C 53306000 RHNWPMCNXYFINY-NRFANRHFSA-N 552.605 4.745 30 40 KJEB C=CCOc1c(I)cc(/C=N/N2C(=O)c3cccc4cccc(c34)C2=O)cc1OC 59484494 HWIXGSXVISKZKW-DHRITJCHSA-N 512.303 4.648 30 40 KJEB CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@@H](C(=O)O)c2ccccc2)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 70698261 HUTBSIZUNYEZFU-LPXGFDOFSA-N 621.727 4.655 30 40 KJEB biogenic Cc1ccccc1NC(=O)C[C@H]1S/C(=N/S(=O)(=O)c2ccc(Cl)s2)N(c2ccccc2)C1=O 101218922 ADDUDLFEQNJZEO-RXYYWTOOSA-N 520.057 4.932 30 40 KJEB Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)Cc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21 101313166 DZXHVNWIQDMSPJ-JLELSEFFSA-N 527.893 4.563 30 40 KJEB C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccc(C)cc4)cc3)C2=O)cc1OC 408821233 FBBRIYWYYYZHFU-OEAKJJBVSA-N 530.964 4.914 30 40 KJEB 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(OCC)c1 408958260 VJUSZWQBHUCWTB-NJJIWPJDSA-N 789.580 4.698 30 40 KJEB C#CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1I 408982494 HJNVXHHKCOYJCI-AUWJEWJLSA-N 599.606 4.694 30 40 KJEB C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1cc(OC)c(OCC)cc1Br)C(C(=O)OCC)=C(C)N=2 409079959 HBMJRZJCUWSHKD-JAYSWQADSA-N 613.530 4.533 30 40 KJEB COc1cccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c1OCC(=O)N1CCOCC1 409281508 MQXCRZXBRMPPLP-UHFFFAOYSA-N 573.005 4.592 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)Nc2ccccc2C)c(OC)c1 409283151 IOGHKPVFANEXBM-UHFFFAOYSA-N 579.451 4.947 30 40 KJEB COC(=O)COc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1OC 409284735 VSHIDUJJTWIKDB-UHFFFAOYSA-N 511.456 4.525 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC(=O)N2CCOCC2)c2ccccc12 409322344 JFZYAEISKAMEKP-GOSISDBHSA-N 564.484 4.677 30 40 KJEB CCOC(=O)C1=C(C)N=C(Sc2nc(C)cc(CNC)c2C#N)N[C@@H]1c1cccc(Cl)c1Cl 409336780 QHEAOFNOOIJYDB-HXUWFJFHSA-N 504.443 4.918 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1Br 409389408 YQBGKSFBNOYXEQ-NDENLUEZSA-N 590.293 4.845 30 40 KJEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC(=O)O 409402165 GRMMKQXPEHCFND-UHFFFAOYSA-N 542.773 4.834 30 40 KJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc(Cl)c(OCC(=O)N2CCOCC2)c(Br)c1 1531188351 MQXHWTSZBAGNNO-DBFSUHOCSA-N 640.760 4.992 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(O[C@@H](C)C(=O)OC)c(OCC)c1 1531304690 QXOLXYFZENYSQA-ZKJHFGPLSA-N 642.288 4.937 30 40 KJEB COc1cccc(OCCn2cc(/C=N/Nc3nc(N4CCCC4)nc(N4CCCC4)n3)c3ccccc32)c1 8451371 AHGXYOWURLURHU-TWKHWXDSSA-N 526.645 4.560 30 40 KJEB CCc1ccc(S(=O)(=O)/N=C2/S[C@@H](CC(=O)Nc3ccccc3C)C(=O)N2c2ccccc2)cc1 8834245 YCSYIGQFDBTENK-GYRUEZOASA-N 507.637 4.780 30 40 KJEB COc1ccc(NC(=O)COc2ccc(/C=N/OCC(=O)Nc3cccc4ccccc34)cc2OC)cc1 12540443 QWVZKEFWRVUHEO-OCSSWDANSA-N 513.550 4.864 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@H]1c1ccc(OCC)cc1 17166883 MFJQVVBEZZLZNS-DURWQBQJSA-N 533.621 4.808 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1 59246150 ULEGVILQFSFJTE-OQTDNQPYSA-N 522.626 4.500 30 40 KJEB C#CCOc1c(I)cc(/C=C2\S/C(=N/c3ccccc3)N(CCOC)C2=O)cc1OCC 97960407 MFRGEOYMMVZTHF-UDYMOMHISA-N 562.429 4.952 30 40 KJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(Cl)c(Cl)c1 102888398 PKZZEUSPYXBUEL-ZHHPLPSFSA-N 519.425 4.918 30 40 KJEB CC(C)C(=O)OCC(=O)[C@]12O[C@@H](C3CCCCC3)O[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C 118916685 LUKZNWIVRBCLON-YMZGTDBOSA-N 540.697 4.704 30 40 KJEB C=CCSc1nnc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(Cl)cc2)s1 223859870 IADICZYJOCXSQX-UHFFFAOYSA-N 525.077 4.702 30 40 KJEB COc1cc(-c2nc3ccc(Br)cn3c2/N=C/c2ccc(O)c(OC)c2[N+](=O)[O-])ccc1O 408721109 KPAPHJCBOGQMJI-YSURURNPSA-N 513.304 4.851 30 40 KJEB CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(/C=C3\SC(=Nc4ccc(Cl)cc4)NC3=O)cc2)cc1 408883802 VAQZTJHPQKZIGY-HMAPJEAMSA-N 528.011 4.958 30 40 KJEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cccc1OC 408946409 MVRJCTIUQKHKHP-PCJRJIAFSA-N 581.694 4.846 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCc2cccc(F)c2)c(OC)c1 408955393 QJRNYTPYFZLKSX-STZNVWQGSA-N 701.546 4.696 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(OC)c3OCc3ccccc3C#N)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409037181 XWHDEOYBOUMTKT-MLCIDIQUSA-N 776.662 4.971 30 40 KJEB CCOC(=O)COc1c(I)cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(CC)C2=O)cc1OC 409052133 BXFWPZXNBNXXFW-KJEQNGCBSA-N 610.426 4.564 30 40 KJEB 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507.558 4.548 30 40 KJEB Cc1cccc(OCCOc2ccc([N+](=O)[O-])cc2/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)c1 8722613 MSFNJLWCCFGZDL-ZTKZIYFRSA-N 531.617 4.797 30 40 KJEB CC(=O)OCCN(CCC#N)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2S(=O)(=O)C(F)(F)F)cc1 12524053 AUBOZFNHJJYYDE-OCEACIFDSA-N 513.454 4.587 30 40 KJEB O=C([C@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccc(F)cc2)S1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 100478059 XWCPCNWXVRAMBL-XDNZSQCXSA-N 561.639 4.647 30 40 KJEB CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N/c3ccc(OC)cc3)S2)c1 100570136 WNZHBLNMOBANST-OJEZVBBGSA-N 533.606 4.983 30 40 KJEB CCCCCOc1cc(/C=C2\S/C(=N/S(=O)(=O)c3ccccc3)N(CCCOC)C2=O)ccc1OC 100974642 XGAFFFXVBCKUSS-WZDJMGEGSA-N 532.684 4.962 30 40 KJEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 102482521 NHBOUIHVQILMPP-JBCNATCCSA-N 506.580 4.744 30 40 KJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 102711553 FKZUFWLSUDZTSV-CJJGVWJISA-N 516.550 4.940 30 40 KJEB C=CCOc1c(I)cc(/C=C2\SC(NC(=O)CCC)=C(C(=O)OCC)C2=O)cc1I 409090455 POBFJBVRBWQKTH-PTNGSMBKSA-N 653.276 4.808 30 40 KJEB COc1c(I)cc(I)cc1/C=C1\SC(=NC(=O)c2ccc(Cl)cc2)NC1=O 409127980 SBZLVOIJPXCWLL-AUWJEWJLSA-N 624.625 4.958 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)Nc2cccc(F)c2)c(OC)c1 409278088 CWARBZKYJISFQQ-UHFFFAOYSA-N 553.388 4.769 30 40 KJEB CCOC(=O)COc1c(I)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409295428 QUKQMJNVRSQYJW-UHFFFAOYSA-N 642.288 4.894 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C 409341157 CYJFVUOSNRABCW-QFIPXVFZSA-N 542.061 4.762 30 40 KJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)cc(Br)c1OCc1cccc([N+](=O)[O-])c1 409409254 UUGPQFRNDFOFJT-WZBLMQSHSA-N 530.762 4.731 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1C 8416092 CUJWEONNSQNYDL-DNRSQYFGSA-N 503.595 4.718 30 40 KJEB CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(I)c(OCc2ccccc2C#N)c(OCC)c1 8452842 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C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccccc4OCc4ccc([N+](=O)[O-])cc4)c(=O)n32)cc1 408859474 XDYUMDCWDBOXEE-XGLKJEJJSA-N 611.676 4.850 30 40 KJEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OCC 409079848 GPEHMKJBNXGRTH-JUNLCRQGSA-N 581.694 4.846 30 40 KJEB O=C1NC(=NC(=O)c2ccc(Cl)cc2)S/C1=C\c1cc(Br)c(O)c(Br)c1 409132491 YFPUKFRWPUJGII-QPEQYQDCSA-N 516.598 4.971 30 40 KJEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)ccc1OCc1ccc(Br)cc1 409149959 WNFHBRTVXDJTEM-VHJZRFDXSA-N 509.400 4.958 30 40 KJEB CCOC(=O)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O 409300896 YRKQWRCUQGARFV-QGZVFWFLSA-N 556.531 4.939 30 40 KJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCc1cccc2ccccc12 409407698 NTRXOMCENYSIEW-WJQBNGMASA-N 511.534 4.867 30 40 KJEB O=C(Oc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1)c1ccc(Cl)cc1 6473868 OBNRKAUZMKGNGY-RDRPBHBLSA-N 529.988 4.770 30 40 KJEB 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COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccc(OC)c(OC)c5)nc4c32)cc1 2420652 XYVYYBSNCXUVRR-HSZRJFAPSA-N 512.566 4.985 30 40 KJEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1 9333904 RRRJILMQNBWKMN-AYWGPLOBSA-N 513.432 4.777 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc2c(c1)c1ccccc1n2CC 9672853 METJRGCBJMUFAP-DTNWAODDSA-N 500.595 4.991 30 40 KJEB CCC[C@H](C)N1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N\c1ccccc1[N+](=O)[O-] 12650452 QPDNEINGZGYREL-UMDYENTDSA-N 515.548 4.661 30 40 KJEB COc1ccc(OC)c([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1 35163896 JPQAWMFWVLWFIK-DEOSSOPVSA-N 509.580 4.604 30 40 KJEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)c1 103084474 FQEZTNGHRGZIBO-SFHVURJKSA-N 556.040 4.864 30 40 KJEB CCOC(=O)C(C(=O)OCC)(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)C(C(=O)OCC)(C(=O)OCC)c1ccccc1)c1ccccc1 150423442 PWJXABIWLOFGEJ-UHFFFAOYSA-N 726.566 4.794 30 40 KJEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=S)N(c3cccc(OCC)c3)C2=O)cc1I 408741525 QHAYWQIRVMMOEP-CXUHLZMHSA-N 660.271 4.691 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(OCc2ccccc2F)c(OC)c1 408959072 YFBHWSYHAZDFIN-DEESYGRUSA-N 748.546 4.538 30 40 KJEB Cc1cc(/C=C2\SC(=Nc3cccc(Cl)c3Cl)NC2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1 408967905 VQCNQQCSXFFKJG-ODLFYWEKSA-N 521.451 4.940 30 40 KJEB C#CCn1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21 408988353 QMOYFOQUHNEUGX-ZUXOAJPSSA-N 543.648 4.524 30 40 KJEB C=CCOc1ccc(Br)cc1/C=C1/C(=O)N(c2ccc(Cl)cc2)C(=S)N1CC(=O)OC 409061099 VEAPSIGVZUBABX-PDGQHHTCSA-N 521.820 4.815 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4sc(C)c(C)c4C#N)c3C)c(=O)n2[C@@H]1c1ccc(OC)cc1OC 409062047 MOUBGRKKKQELJQ-ZCWBPALNSA-N 616.765 4.773 30 40 KJEB C=CCOc1c(Br)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409291431 XLZYPWYBFKQKRQ-UHFFFAOYSA-N 536.180 4.839 30 40 KJEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)O 409316202 LPTJLVHODCFMIL-UHFFFAOYSA-N 514.376 4.561 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)OC)c(OCC)c1 409335915 QHAQODSUFVGITE-MRXNPFEDSA-N 530.419 4.723 30 40 KJEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccc(Br)cc1 409347797 QYPUGUCOCFYCRT-UHFFFAOYSA-N 539.342 4.633 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCCC)c2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409350170 UCZRXZJXXLNBTO-QGZVFWFLSA-N 542.061 4.906 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2)nnc1[C@H](C)NC(=O)c1ccccc1 409363160 UVMFNPKQPVHBLC-INIZCTEOSA-N 514.449 4.757 30 40 KJEB CCOc1ccccc1/N=C1\S[C@H](CC(=O)Nc2ccc(OC)c(Cl)c2)C(=O)N1C[C@@H]1CCCO1 15911410 KJMDSUDGFOBMEL-JQBZVHORSA-N 518.035 4.887 30 40 KJEB O=C(C[C@@H]1S/C(=N/S(=O)(=O)c2ccc(Cl)cc2)N(C2CCCCC2)C1=O)Nc1ccccc1 16675854 KNHKRFADZNETAD-FXFSXJFASA-N 506.049 4.690 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@H]2c2cccc(OC)c2OC)nc1C 53306001 RHNWPMCNXYFINY-OAQYLSRUSA-N 552.605 4.745 30 40 KJEB CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1OCC 102680852 HQDKHAUDTKGVHL-NGAXIMOQSA-N 522.642 4.571 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1ccc(Br)cc1 106206969 MOCZQWKXEUJNMT-UHFFFAOYSA-N 565.291 4.650 30 40 KJEB CC(C)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 245318907 XGAFBAQJDBRSKW-JHBXAHBOSA-N 557.738 4.547 30 40 KJEB COc1cc(/C=C2/SC(=Nc3ccc(I)cc3)NC2=O)cc(I)c1O 408752507 JAZSJAPYNYYZJM-RIYZIHGNSA-N 578.169 4.502 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3OCC#N)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br 408770070 SIPMAIWMIGEOJS-PTEDIONKSA-N 850.267 4.690 30 40 KJEB C#CCOc1ccc2ccccc2c1/C=c1\sc2n(c1=O)[C@H](c1ccccc1Cl)C(C(=O)OCC)=C(C)N=2 408834127 LAWTUCWCMPIUAP-DBXPASCUSA-N 543.044 4.617 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC 408856524 KMWZJQGCIAHFGB-UXCHMGEPSA-N 581.694 4.846 30 40 KJEB C#CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OCC)cc1)C(C(=O)Nc1ccccc1)=C(C)N=2 408951387 TWZJUMCYUQJQPO-ZIRCPPMYSA-N 584.097 4.938 30 40 KJEB C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)cc1Br 409015965 PZQJWMWUMPPUMF-OWXSRONMSA-N 722.452 4.922 30 40 KJEB C=CCOc1ccc(Br)cc1C1C2=C(CCCC2=O)N(CCC(=O)O)C2=C1C(=O)CCC2 409070479 YHNTZGCWLAJOIR-UHFFFAOYSA-N 500.389 4.902 30 40 KJEB C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O 409145909 QMMWCWMLBPBXED-PXLXIMEGSA-N 558.454 4.526 30 40 KJEB COC(=O)C[C@@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(OCc2nccn2C)c(OC)c1 524729549 YBPLPTLULIRSFU-SONBXYILSA-N 641.073 4.760 30 40 KJEB biogenic CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(OC)c1OCC(=O)OC 1531255008 UDOMYUKAICMMAA-RCMPGLAHSA-N 536.810 4.769 30 40 KJEB COc1ccc(N(C[C@H](O)CON=C2c3ccccc3-c3ccccc32)S(=O)(=O)c2ccc(F)cc2)cc1 2685747 FCBSLDFEOJGLPJ-QFIPXVFZSA-N 532.593 4.840 30 40 KJEB COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc([N+](=O)[O-])cc1 2788564 PZUJXRDGNLXNJL-NFQMXDRXSA-N 520.582 4.933 30 40 KJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cc(OC)c(OC)cc1Br 9968650 RQRSEQSVLVMJDF-HBMPAYLNSA-N 501.377 4.697 30 40 KJEB CCOc1ccccc1NC(=S)/N=C(\NCCc1c[nH]c2ccc(OC)cc12)Nc1nc(C)cc(C)n1 18063621 OVADIZHAMMCSFU-UHFFFAOYSA-N 517.659 4.979 30 40 KJEB Cn1c(CCCCc2nnc(SCc3cccc(C#N)c3)n2C)nnc1SCc1cccc(C#N)c1 40546448 UKYGZTISQGOHDS-UHFFFAOYSA-N 514.684 4.837 30 40 KJEB COc1cc(/C=C2\Sc3ccccc3C2=O)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1 100165279 MDZFLTGUBPQTPQ-NHDPSOOVSA-N 514.493 4.609 30 40 KJEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(O)cc1 102512528 RXAKAOASAGEUOS-ONQGDUAMSA-N 500.595 4.653 30 40 KJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(O)cc3)sc2c1 102584774 IZCCMLPLOAGQCG-FSISNWKMSA-N 514.559 4.960 30 40 KJEB Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/NC(N)=S)C(=O)C(O)=C3C(C)C)/C(=C/NC(N)=S)C(=O)C(O)=C2C(C)C 150611875 NPQXIJOWKIWKMS-XFQWXJFMSA-N 634.780 4.745 30 40 KJEB C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](CC(=O)O)[C@@H]5CCOC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@@]21C 253533688 QDZHOVYHXGERTQ-IGTBQFEBSA-N 568.755 4.851 30 40 KJEB biogenic C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1Br 408822721 LYVILCPQIMJZFI-MKWGYRPRSA-N 597.531 4.913 30 40 KJEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)cc(Br)c1OCC(=O)O 408907845 PGGMKVFPCDYZIN-DLIIZKKJSA-N 505.390 4.853 30 40 KJEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(I)c1OCC(=O)Nc1ccccc1 408930841 CSFRDDWLTITIPW-OGLMXYFKSA-N 571.415 4.905 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2ccc(C)cc2Br)o1 408940238 BTBOYJVGIZHCDA-XWYAYAJGSA-N 627.492 4.538 30 40 KJEB C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)cc1OC 409089451 MKZCSACAUOIYMT-LYRGBEMXSA-N 678.399 4.905 30 40 KJEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3ccc(I)cc3)cc2)C1=O 409092958 YCUQNQKNQUKYMW-UYRXBGFRSA-N 563.413 4.828 30 40 KJEB CCCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(CC)C2=O)cc1OC 409155009 PFMCBKWCGDMVDI-BDOZFWBASA-N 509.628 4.580 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(O[C@@H](C)C(=O)OC)c(I)c1 409291794 DMXVNLWFMQTBOF-NSHDSACASA-N 710.104 4.753 30 40 KJEB O=C(Cn1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c2ccccc21)N1CCOCC1 409306716 RLQIHDPLMRCZAJ-UHFFFAOYSA-N 559.548 4.778 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 409406719 YKPTZEYXLDZWCE-QGZVFWFLSA-N 505.958 4.938 30 40 KJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCc1ccc(F)cc1 409406876 RJTOFTSLFNTEOR-KLDKWKSESA-N 560.363 4.549 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1ccccc1OCc1ccccn1)C2=O 524731704 HWANCMALVLJRSG-LPGCABEGSA-N 575.017 4.812 30 40 KJEB biogenic CCOC(=O)[C@H](C)Oc1c(OC)cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 1531317773 SWIJTRRUCMJILL-HCMVPMCOSA-N 560.445 4.902 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(-c5cc(C(=O)O)ccc5C)o4)c(=O)n32)cc1 2049361 KNAMOYYVGRJTJV-ASZNLBCTSA-N 584.650 4.630 30 40 KJEB COc1ccc([N+](=O)[O-])cc1/C=N/Nc1nc(Nc2ccccc2)nc(Nc2ccc([N+](=O)[O-])cc2)n1 14921255 BTYKQRQJXUHWCU-ZVHZXABRSA-N 501.463 4.630 30 40 KJEB 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(F)cc1 70697236 OBUVKXAZXZBFED-CFRHILBGSA-N 553.671 4.597 30 40 KJEB biogenic COC(=O)[C@H](Cc1ccc(O)cc1)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 70697347 OALMXEBVZQVGQD-FSQQAFTQSA-N 565.707 4.816 30 40 KJEB biogenic C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccccc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 97946057 QQMBUZCDHFRIHO-PLNPHXOGSA-N 616.699 4.742 30 40 KJEB COc1ccc(CN2C(=O)[C@H](CC(=O)Nc3ccc(OC)c(OC)c3)S/C2=N\c2ccccc2)cc1OC 97982022 HKADJGSNIUHGSD-OJEZVBBGSA-N 535.622 4.882 30 40 KJEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 101316848 ZSPREJJMFJLVRJ-LWSZEUSRSA-N 523.385 4.856 30 40 KJEB CCCCCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(Br)cc2)n(C)c1=O 101463401 ZTXVGMMOZWTRPA-UHFFFAOYSA-N 502.457 4.952 30 40 KJEB Cc1c(/N=c2\scc(-c3cccs3)n2/N=C2\C(=O)N(C)c3ccccc32)c(=O)n(-c2ccccc2)n1C 102925870 ODHQASKMGUHXEP-JVISOWPESA-N 526.647 4.537 30 40 KJEB C=C(C)COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1OC 108450878 JUWMHFHTVSCACN-MRXNPFEDSA-N 532.501 4.687 30 40 KJEB biogenic CC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Br)cc4)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 408729967 LYYHVHTUISKCKY-GVMLUORFSA-N 562.489 4.913 30 40 KJEB COC(=O)COc1c(Br)cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1Br 408792353 AWVKRGMTXKYJBB-LJQANCHMSA-N 577.225 4.505 30 40 KJEB COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(I)c1OC(C)C 408898626 QMCXPXFICMMHJD-UHFFFAOYSA-N 507.368 4.788 30 40 KJEB CCOc1cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc(Cl)c1OCc1ccccc1C#N 409139516 BDXKPDBLYYQZNQ-JOCHJYFZSA-N 508.958 4.654 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409352286 VBOFRGIOTCPVKI-INIZCTEOSA-N 500.024 4.656 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(OCC)c1OCc1cccc(C)c1 409374702 XDFKIRJJVAYKEX-BUVRLJJBSA-N 500.551 4.956 30 40 KJEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1OCC(=O)OC 409405794 VMECGWSMKFGHFW-UHFFFAOYSA-N 583.382 4.501 30 40 KJEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCc1ccc(Br)cc1Br 409408125 PKFAZCWCLYKDHL-YKTUVVHCSA-N 590.268 4.949 30 40 KJEB C=C(C)COc1ccc([C@H](CC(=O)OC)c2c(O)c(C(C)=O)cc([C@@H]3OCc4cnc(C)c(O)c43)c2O)cc1 524730511 LLAMTVWQPVWFLH-CHJDUVSTSA-N 533.577 4.979 30 40 KJEB biogenic C=C(C)[C@H](O)CC[C@](C)(O[C@@H]1O[C@H](COC(C)=O)[C@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@H]1[C@]2(C)CC[C@H](C(=C)C)[C@@]1(C)CCC(=O)O 1776010050 SNDQPYDTCLOUAD-SBTSOIINSA-N 664.877 4.766 30 40 KJEB biogenic,in-vitro COC(=O)[C@@H](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)c1ccccc1 8770079 FZMJVIPEDOROSZ-CTVFKMBTSA-N 520.670 4.879 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCOC)cc1OCC 9312160 ONWWBFGQPTUKER-HFJWLAOPSA-N 507.583 4.588 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1ccc(Br)cc1 14081398 QYCLIITYLNNMAK-UHFFFAOYSA-N 501.406 4.801 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(OC)c(OC)c3)c2c1 35164150 MLJNXASPFDOZQX-VWLOTQADSA-N 502.523 4.608 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@H]3c3ccc([N+](=O)[O-])cc3)c2c1 35164279 BAAIEWHLFOVGGS-HHHXNRCGSA-N 511.534 4.835 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OCC 97955276 HKXPGZCELMGXQW-DEOSSOPVSA-N 592.626 4.756 30 40 KJEB O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(OCc2ccccc2)cc1)c1ccc2c(c1)OCCO2 97969377 LPYICWQKOWAYHP-LJAQVGFWSA-N 551.599 4.902 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 97978999 QUCNJSMNIGECMK-GOSISDBHSA-N 599.804 4.750 30 40 KJEB C#CCOc1ccc2ccccc2c1/C=c1\sc2n(c1=O)[C@H](c1ccccc1OC(C)C)C(C(=O)OCC)=C(C)N=2 100250824 WFEQSKBOOGQJJB-WWWKDLBZSA-N 566.679 4.751 30 40 KJEB COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)cc(Br)c1O 102896804 LPRQICDIWMERSG-SBXHHDGASA-N 566.404 4.599 30 40 KJEB CCCCN(CCCC)/N=C\C1=C2NC(=O)/C(C)=C\C=C/[C@@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](OC)C[C@@H](C)CC(=C(OC)C1=O)C2=O 150388774 RCZLSCFNPDTDPD-YJUZNFCUSA-N 714.901 4.667 30 40 KJEB Cc1c(/N=C2\S/C(=C/c3cc([N+](=O)[O-])ccc3O)C(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C 150404464 LARWGEOULOJNRL-ZLCNNBNPSA-N 637.678 4.705 30 40 KJEB C=CCSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3cc(C(C)(C)C)ccc3O2)s1 225604245 FQXWQILPTNVPCL-OAQYLSRUSA-N 560.723 4.717 30 40 KJEB 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(Br)cc3)N2C=C1)c1ccccc1 253487249 HLFRLJILOZVPFI-COMWGTSQSA-N 611.448 4.598 30 40 KJEB C#CCOc1c(I)cc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)o2)C(=O)O)cc1OC 408631907 HCOVCQJECVMLCC-OCKHKDLRSA-N 594.383 4.597 30 40 KJEB CCOc1c(I)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1I 408931426 LKGFPKNOUAZQFN-LPYMAVHISA-N 562.189 4.882 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2cccc3ccccc23)c1C 408956325 REAFXTFIHGKNQQ-FCBIFXJOSA-N 611.699 4.768 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4sc(C)c(C)c4C#N)c3C)c(=O)n2[C@@H]1c1cccc(OC)c1 409055578 CMJJTHFGYNZMBF-LXYLXTGBSA-N 586.739 4.764 30 40 KJEB C#CCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)cc1I 409246996 ANPUDDBUMHOMRN-IUXPMGMMSA-N 680.208 4.861 30 40 KJEB C#CCOc1c(OC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c1Br 409290876 NPWZIBCCVCZEBD-UHFFFAOYSA-N 584.062 4.895 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)O)c([N+](=O)[O-])c1 409309023 ADMDQTIJSLRQKT-LLVKDONJSA-N 537.754 4.580 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC(=O)OCC 409313857 DLIKUFIBOWJDKP-UHFFFAOYSA-N 596.232 4.606 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(OCC(=O)N3CCOCC3)cc2)c1C 409323754 QARQOFONGBBUCP-UHFFFAOYSA-N 606.521 4.639 30 40 KJEB 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]1c1cc2ccc(OC)cc2nc1O 604405034 UQEKLSYKAWIKQR-UHFYERRYSA-N 621.042 4.631 30 40 KJEB biogenic CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O 1531319431 SFXMFSUVURQSNY-UFTMPCDOSA-N 551.781 4.968 30 40 KJEB Brc1ccc(OCCOc2ccc(/C=N/Nc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2)cc1 8492847 CUMQLHSFMJHDSO-TURZUDJPSA-N 552.477 4.738 30 40 KJEB CC[C@@H]1CCc2c(sc(NC(=O)c3ccn(-c4nc(-c5cnn(C)c5)cc(C(F)(F)F)n4)n3)c2C#N)C1 97945432 ZXVFBWYTJCCXSR-CYBMUJFWSA-N 526.548 4.782 30 40 KJEB CCN(CC)c1ccc([C@H]2N(/C(C)=N\S(=O)(=O)c3ccc(C)cc3)CCN2S(=O)(=O)c2ccc(C)cc2)cc1 100770971 UZLRJPGWGUIHLV-XZVYTFQUSA-N 568.765 4.962 30 40 KJEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)ccc1OCc1ccccc1 102928030 WZRXHGVHHGHLSD-WGGXKBPPSA-N 571.630 4.626 30 40 KJEB COc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3C)N(Cc3ccc4c(c3)OCO4)C2=O)c([N+](=O)[O-])c1 102961033 BKUZYJIOEONAGF-HZVWYJMBSA-N 548.577 4.801 30 40 KJEB CCCC[C@@H](NC(=O)[C@H](C)NC(=O)CON=C1C=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 253533768 QUDYJUDXMKCRBJ-VHXRICCASA-N 571.759 4.791 30 40 KJEB biogenic O=C(O)COc1c(Br)cc(Br)cc1/C=C1\SC(=Nc2ccccc2)NC1=O 408533585 ZFRGXMOTVSEBQD-AUWJEWJLSA-N 512.179 4.567 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccc(C#N)cc4)c3)c(=O)n2[C@@H]1c1ccccc1Cl 408824223 GJHOXYPWPJNENC-PRLWALMFSA-N 570.070 4.902 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCc2ccccc2C#N)c(Cl)c1 408954993 PWYQLJJYTMTQEN-UKAYIBCOSA-N 668.534 4.965 30 40 KJEB O=C(O)COc1c(I)cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1I 409099916 RNUNDVONDNKXRW-GEVRCRHISA-N 635.074 4.732 30 40 KJEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1Oc1ccc([N+](=O)[O-])cn1 409288594 HZAMGEXTQDGIKQ-UHFFFAOYSA-N 569.328 4.752 30 40 KJEB COc1cccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c1OCC(=O)O 409293402 IAWVAAAMCQDPOQ-UHFFFAOYSA-N 548.349 4.926 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)O)c(I)c1 409313462 OUWZBFQVGIPLEL-ZDUSSCGKSA-N 598.235 4.840 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)OC)c(Cl)c1 409317369 PIDZHLZMWSHWKF-AWEZNQCLSA-N 520.811 4.978 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1C 409354464 FUXAZGIPQIJPEP-UHFFFAOYSA-N 534.867 4.849 30 40 KJEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cc(Br)c(OC)c(OC)c1 1440249 XTLAAAIRTRCNKA-ZPDQPEGFSA-N 501.377 4.697 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1sccc1C 8416375 GFGCRTCHBOHLIZ-BPUDTRNYSA-N 509.624 4.779 30 40 KJEB CCOC(=O)c1c(NC(=O)/C(=C(\S)Nc2cc(C)cc(C)c2)[n+]2ccccc2)sc(C(=O)N(C)C)c1C 17577274 JJTUTJJRZXDBSB-UHFFFAOYSA-O 539.703 4.646 30 40 KJEB COc1cc(/C=N\Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCCCCC3)n2)cc(Br)c1O 33355013 JJCOSQOVHDLFRP-QFEZKATASA-N 557.409 4.827 30 40 KJEB COc1ccc(/N=C2/S[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2Cc2ccc(F)cc2)cc1 55044078 UMJYTQAFYQLMLK-ZLFZTWPOSA-N 507.543 4.693 30 40 KJEB CCOC(=O)c1sc(N/N=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)c(C(=O)OCC)c1C 100207869 JLXSQAGIJWIXHR-MEFGMAGPSA-N 504.568 4.629 30 40 KJEB O=[N+]([O-])c1ccc(N2CCCCCC2)c(/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCOCC3)c2)c1 100475826 VQMBMWPNLOCGDD-QUPMIFSKSA-N 555.701 4.737 30 40 KJEB COc1ccc(OC)c(NC(=O)C[C@H]2S/C(=N/c3ccc(Cl)cc3)N(Cc3ccccn3)C2=O)c1 102961762 YNWDRRGNVCIOSW-ZAROTGLESA-N 511.003 4.913 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc24)C(C(=O)OCC)=C(C)N=3)cc1OC 105500181 OCQMQSTVBSUZGX-GBIJUZDQSA-N 570.667 4.534 30 40 KJEB COc1ccc(OC)c(NC(=O)C[C@H]2S/C(=N/c3cccc(S(=O)(=O)N(C)C)c3)N([C@H](C)CCC(C)C)C2=O)c1 105524896 DBZQEMUPSJVFCJ-ZNBUVQIGSA-N 590.768 4.739 30 40 KJEB COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)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 118918700 ZIMARCRHCBMDKZ-UUMSTVJOSA-N 610.704 4.725 30 40 KJEB C#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]3CC[C@@]21C 118921214 BGBWJCDYVIPQIF-JFGGTEONSA-N 571.718 4.980 30 40 KJEB 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(Br)cc3)N2C=C1)c1ccccc1 229858543 HCCOQHFZWAOTQM-IKPAXAHWSA-N 597.421 4.556 30 40 KJEB C=CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1cc(OC)c(OC)cc1Br)C(C(=O)OCC)=C(C)N=2 408919576 BEQHOHLFDQUKTR-UTWPHBJQSA-N 678.399 4.905 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc(C)cc2)c(I)c1 408949017 LGKXBRDFOQKEHS-CBXWFWILSA-N 714.557 4.699 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)cc(OC)c1OCc1ccccc1F 408956615 ROORESZCYWEQOH-MLRYTHHKSA-N 701.546 4.696 30 40 KJEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cccc1OC 408986526 MPISASIPVUGLIK-HRLSHZPLSA-N 582.678 4.518 30 40 KJEB C#CCOc1c(I)cc(I)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OC(C)C)c(OC)c1)C(C(=O)OCC)=C(C)N=2 409037521 SQQRSGCIQWBKFH-KEQCBNTKSA-N 798.437 4.815 30 40 KJEB C=CCn1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)N(CC)CC)=C(C)N=3)c2ccccc21 409109122 YAXFFTYOIBIYFM-CSJROMOCSA-N 545.108 4.898 30 40 KJEB CN(C)c1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c(OCC(=O)N2CCOCC2)c1 409304682 LXDBNWQUHUGDEB-UHFFFAOYSA-N 630.499 4.758 30 40 KJEB O=C(COc1ccccc1C=Nn1c(-c2cc3cc(Br)ccc3o2)nc2ccccc2c1=O)N1CCOCC1 409306501 QIZYPBFPBHGZBY-UHFFFAOYSA-N 587.430 4.692 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(N)=O)c(Br)c1 409322531 KGIDIGQVKWOOSL-LLVKDONJSA-N 615.120 4.944 30 40 KJEB CCOC(=O)[C@H](C)Oc1ccc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 1531230366 UGPFCVDVZVPABX-XRCCGLOXSA-N 530.419 4.894 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(OC)c1OCC(=O)O 1531347450 GOYWGEGJRSZEKR-LPUHGPTISA-N 522.783 4.680 30 40 KJEB Nc1c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccccc1OC(F)F 2407778 MEBFVQYSBTWHKP-KPGMTVGESA-N 500.509 4.623 30 40 KJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(OCc2ccccc2)cc1 8383833 UHTKJTBIAGYLNY-HHHXNRCGSA-N 515.562 4.652 30 40 KJEB Cc1cc(C)nc(N/C(=N/C(=O)CSc2nc(C)cc(C)n2)NCCc2c[nH]c3ccc(Cl)cc23)n1 18223219 VSBWOMHYKGQAPL-UHFFFAOYSA-N 523.066 4.554 30 40 KJEB COc1ccc(C(=O)Oc2ccc([C@H]3C(C(=O)c4ccc(C)cc4)=C(O)C(=O)N3CCCN3CCOCC3)cc2)cc1 98047118 FEXZVNWECAFRRE-LJAQVGFWSA-N 570.642 4.523 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(OC)cc2OC)nc1C 101276744 DAKZXFRVZYFYKG-ZHHPLPSFSA-N 564.616 4.755 30 40 KJEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)ccc1Cl 103078233 VBYVNFNVVZASTD-UHFFFAOYSA-N 575.426 4.745 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1Br 408847815 VTSXQGXJCQWGSQ-GTWFGUSFSA-N 597.531 4.913 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCc2ccc(C)cc2)c(OC)c1 408954840 PMOFRKXOLKPCLX-IUXVCIAQSA-N 697.583 4.866 30 40 KJEB CCOc1cc(/C=N\N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1cccc(Cl)c1 408957858 UKFWGOBGRBAPJO-PMLJROQNSA-N 653.132 4.838 30 40 KJEB COc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc(Br)c1OCC#N 408986992 UGSBLQCJSRWJKQ-KDSDTBODSA-N 615.509 4.547 30 40 KJEB O=C1CCCC2=C1C(c1ccc(OS(=O)(=O)c3ccccc3)c(Br)c1)C1=C(CCCC1=O)N2 409070740 GQCCCYBLBPNNSF-UHFFFAOYSA-N 528.424 4.918 30 40 KJEB COC(=O)COc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 409286377 PWICRUOUBOSSFL-UHFFFAOYSA-N 543.374 4.549 30 40 KJEB COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(I)c1OCC(=O)O 409288292 FUOCJFCJJSCIOZ-UHFFFAOYSA-N 595.349 4.769 30 40 KJEB CCOC(=O)COc1ccc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OCC 409320741 COTRXUBHPWVHMT-MRXNPFEDSA-N 530.419 4.895 30 40 KJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccc(Br)cc2Br)cc1 409406538 RAORRWZLIQAHAW-LATRNWQMSA-N 530.216 4.932 30 40 KJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1c(OCC(=O)N2CCOCC2)ccc2ccccc12 1531202178 YZLKDVYKGSCETJ-LJUMEUDFSA-N 577.479 4.730 30 40 KJEB CCOC(=O)[C@H](C)Oc1ccccc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531203695 HOVBWWSGZNRSIR-OPAMSOAESA-N 500.393 4.669 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1OCC(=O)OC(C)C 1531296627 NNRSPTMKCBYSQB-WMMPRDMWSA-N 530.419 4.894 30 40 KJEB COC(=O)COc1c(Br)cc(Cl)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531385386 HOLRKEXEKYQWDD-UVHMKAGCSA-N 526.774 4.913 30 40 KJEB COCOc1ccc(/C=C/C(=O)c2c(OCOC)cc(OCOC)c(CC=C(C)C)c2O)cc1OCOC 8382403 HLKSAHAYZQZOGS-DHZHZOJOSA-N 532.586 4.728 30 40 KJEB biogenic,in-vitro CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(CC)CC)cc1 9353574 GOVPVUJJFGDRIJ-PMABHTPKSA-N 506.643 4.952 30 40 KJEB COc1ccc(CCN2C(=O)[C@H](CC(=O)Nc3ccc(C(=O)O)cc3)S/C2=N\c2ccccc2F)cc1 9849811 PXJVGNJYNXWVCC-DQHMDIJASA-N 521.570 4.736 30 40 KJEB C=CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 35105034 IFYMSOFYZBEJKW-HNNXBMFYSA-N 515.433 4.701 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(OC)c(OC)c4)[C@@H]3c3cccc([N+](=O)[O-])c3)c2c1 59090373 IQJPATJRXJLULT-MHZLTWQESA-N 557.559 4.923 30 40 KJEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](CC(=O)O)C(=O)O)C2=O)cc1OCC 101014762 CNLGQVBRRPJATI-TYSUYXETSA-N 509.646 4.954 30 40 KJEB C=CCCn1c(CCN2C(=O)c3cccc4cccc(c34)C2=O)nnc1SCc1ccc(C(=O)OC)cc1 101365959 RXRJCSJTVGKQSD-UHFFFAOYSA-N 526.618 4.925 30 40 KJEB COC(=O)[C@@]1(C#N)[C@H](c2ccc(OC)c(OC)c2)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@@H]21 103562779 RZBCFKXJEQWHAQ-NSBPXKJOSA-N 539.544 4.546 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OCC 408738783 OJXQMMPVIVKLQF-DDIUQFJASA-N 609.704 4.656 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2cccc3ccccc23)c1C 408956330 REAFXTFIHGKNQQ-JIPNOAAYSA-N 611.699 4.768 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1c(C)n(Cc2ccc(F)cc2)c2ccccc12 408957292 SQCGMETWUJWGTO-IRGRXUBOSA-N 629.689 4.658 30 40 KJEB COC(=O)COc1c(Cl)cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1Br 408961721 DPCCUZZWRIRBRA-CXUHLZMHSA-N 511.781 4.555 30 40 KJEB 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(Cl)cc3[N+](=O)[O-])C(=O)[C@@H]12 409141745 BOGNYOPTBNGYNU-DIUBEQDQSA-N 619.033 4.592 30 40 KJEB C=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(N)=O 409310947 CULSYFUPTIAYQU-UHFFFAOYSA-N 553.457 4.690 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@@H](C)C(=O)OC)c(OCC)c1 409326960 PBNDXELGAGHPEM-AWEZNQCLSA-N 550.837 4.986 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1C 409354580 IGTLNYNEPLIHHN-MRXNPFEDSA-N 514.449 4.757 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409355408 CFNNQPIKZLHOCL-OAHLLOKOSA-N 532.439 4.896 30 40 KJEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Br)c1OCc1cccc([N+](=O)[O-])c1 409405624 IEIBDOOPUOYJEZ-KODHJQJWSA-N 605.239 4.848 30 40 KJEB 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(OCc2nccn2C)cc1 604404419 GRGRCDFADZKKNU-OOZRUGQHSA-N 634.085 4.681 30 40 KJEB biogenic CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1O[C@@H](C)C(=O)OCC 1531319386 OXKLSFZSFGPAKQ-JUCPORTRSA-N 520.811 4.978 30 40 KJEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(CO/N=C/c5ccccc5)nc4c32)cc1OC 2222822 XRSKQUOZBLPYFU-ZFFZMGSTSA-N 539.592 4.860 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccccc2F)nc1C 9357025 SDOKYIFYTXNTFR-YEJXKQKISA-N 522.554 4.874 30 40 KJEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1 97939772 VYFAYGSOYMVZNR-WGDIFIGCSA-N 568.648 4.976 30 40 KJEB Cc1ccc(S(=O)(=O)Oc2ccc(Br)cc2/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1 97958957 DNOJNHRHUZKCLU-MTDXEUNCSA-N 585.528 4.962 30 40 KJEB COc1cc(/C=N/NC(=S)NCc2ccccc2)cc(I)c1OCc1ccccc1 102444983 QIYAHTUFROFEFQ-CVKSISIWSA-N 531.419 4.877 30 40 KJEB CCCCN1C(=O)/C(=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccc(C)cc2C)c2ccccc21 102980352 GRKSGSYRPWNURD-AZPGRJICSA-N 521.599 4.975 30 40 KJEB C/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccc2c(c1)Nc1ccccc1S2 102983775 NYTATPVPDYBBDJ-WGOQTCKBSA-N 525.612 4.660 30 40 KJEB COc1cc(/C=N\c2ccc(C)cc2Br)cc(I)c1OCC(=O)O 408904858 PORIOEDAYBUQHM-ZBKNUEDVSA-N 504.118 4.585 30 40 KJEB CCOC(=O)c1ccc(COc2c(I)cc(/C=N\N[C@H](O)COc3ccc([C@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)cc2OCC)cc1 408947339 JANKAWXVKULWQE-FRBRDSHESA-N 816.646 4.966 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1Br 408990377 XGTHVWDFVDJTSG-LMSRTUJASA-N 613.530 4.533 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(OC)c3OCc3ccccc3C#N)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409037179 XWHDEOYBOUMTKT-GHLYMGRZSA-N 776.662 4.971 30 40 KJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc(OCC)c1OCC 409162363 UULDDEWJAMMGDR-XIEYBQDHSA-N 551.665 4.724 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1Oc1ccc([N+](=O)[O-])cn1 409292952 IYCURXUZFNTTDE-UHFFFAOYSA-N 539.302 4.607 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)OCC)cc1 409314862 UDAHFZFJAUFMFR-MRXNPFEDSA-N 500.393 4.714 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)OC(C)C 409322954 YVDGIAVLOQAYPA-HNNXBMFYSA-N 545.390 4.793 30 40 KJEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1OC 409404602 QELCIGREVTZHKS-UHFFFAOYSA-N 525.346 4.958 30 40 KJEB CC(C)OC(=O)COc1cccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1 1531169785 DODGVONHRAVOJF-ZMFRSBBQSA-N 500.393 4.669 30 40 KJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc(Cl)c(OCC(=O)N2CCOCC2)c(Cl)c1 1531180543 RUHBVRWYIJLVKO-DBFSUHOCSA-N 596.309 4.883 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(=O)OC)c(Br)c1 1531249728 VBZBFVMNNXOTHK-KIBLKLHPSA-N 571.653 4.961 30 40 KJEB CCOC(=O)COc1ccc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OCC 1531311743 COTRXUBHPWVHMT-NKZWWHGNSA-N 530.419 4.895 30 40 KJEB COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)ccc1O 649638 MNLBSRBRCRBSHY-NGOKVRLYSA-N 521.610 4.979 30 40 KJEB CCCOc1cccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1 20219214 LFHZOIHZQYFZNS-MHZLTWQESA-N 522.642 4.563 30 40 KJEB CCc1cccc(CC)c1N1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 101317242 DUJXDPBDMAMDDJ-ITDWHCMFSA-N 571.765 4.549 30 40 KJEB CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(CC)CC)cc1 102890414 NGFFYCHDLAIYJL-UUALVTFQSA-N 522.642 4.790 30 40 KJEB CCc1ccc(N2Cc3ccccc3/C2=N\C(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)cc1 102930396 UAARTBMIOVTEOJ-IVDUGRTRSA-N 517.651 4.654 30 40 KJEB COc1ccc(N2C(=O)[C@@H]3[C@@H](C(=O)c4ccc(Br)cc4)N4C=CC(C(=O)c5ccccc5)=C[C@@H]4[C@@H]3C2=O)cc1 253487967 UNWJUYYXCJWMEJ-WKAQUBQDSA-N 583.438 4.836 30 40 KJEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCOC(C)C)cc1 408702898 UUDJEMMFFPHAHP-NRFANRHFSA-N 516.388 4.629 30 40 KJEB C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC 408772220 CSVBRHLHWZRTLJ-YNMQQHPQSA-N 644.547 4.666 30 40 KJEB COc1cc(/C=N\c2ccc(-n3c(C)ccc3C)cc2)cc(I)c1OCC(=O)O 408905595 ZRGXEYAWXVZGBY-MSXFZWOLSA-N 504.324 4.921 30 40 KJEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(I)c(OCc3ccccc3C#N)c(OC)c2)C1=O 409092386 VGRJLRKTUNDZCA-NDENLUEZSA-N 618.449 4.708 30 40 KJEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Br)c1OCC(=O)Nc1ccc(C)cc1 409104518 FPFFGWGNHSVCTD-BRJLIKDPSA-N 514.336 4.533 30 40 KJEB CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(CC)C2=O)cc(Br)c1OC 409155455 ISDHWUGOPFPUHL-ITWWWJCVSA-N 574.497 4.953 30 40 KJEB C=CCc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(OCC)c1OCC(N)=O 409282651 NNKQKGHQEZJPMR-UHFFFAOYSA-N 552.587 4.692 30 40 KJEB COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(OC)c1O[C@H](C)C(=O)O 409295269 QJHNPVKGNQDLLH-OAHLLOKOSA-N 541.482 4.834 30 40 KJEB COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)O 409298455 WYFQHHRBPYARPW-UHFFFAOYSA-N 548.895 4.726 30 40 KJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCc1ccc(C(=O)O)cc1 409299031 YHSMBYWSHZWZTG-UHFFFAOYSA-N 552.381 4.644 30 40 KJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCc1ccc(C)cc1 409408851 ZPUOTGSOYJCIMD-DHNNRRLOSA-N 556.400 4.718 30 40 KJEB C=CCn1c(SCCC(=O)NCc2ccc(OCC)cc2)nc2sc3c(c2c1=O)CC(C)(C)OC3 984973 ULAWRIVEWDUOKU-UHFFFAOYSA-N 513.685 4.693 30 40 KJEB CCc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 9357605 INQHELNQOQQRDJ-NRFANRHFSA-N 506.580 4.900 30 40 KJEB C[C@@H](N1C(=O)NC(=O)/C(=C\c2ccc(-c3cccc(C(=O)OCC#N)c3)o2)C1=O)C12CC3CC(CC(C3)C1)C2 16576075 RXRZPUSQFLSAHI-NYFSIGSOSA-N 527.577 4.694 30 40 KJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1OC 20230785 NPKLLJYGTNNTNZ-AREMUKBSSA-N 510.631 4.803 30 40 KJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@H]2c2cccc(O)c2)cc1OC 59090190 OMJZVODTLWICTB-XMMPIXPASA-N 538.394 4.993 30 40 KJEB COC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@@H]1c1ccsc1 100173672 OFSDVRCUTGJGQG-PMVMPFDFSA-N 532.593 4.634 30 40 KJEB C#CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1OCC 408757794 CCUNAQVQTNFMRT-MHWRWJLKSA-N 562.214 4.597 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 408944845 GXTQIZONNUNKRK-XDPKUQOUSA-N 673.601 4.926 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cn(Cc2cccc(Cl)c2)c2ccccc12 408956368 RITFTYQWNQOFSI-BQWLSSAGSA-N 632.117 4.864 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(OCc2ccc3c(c2)OCO3)c(I)c1 408958893 XGNJYMZTOMHCOM-LFYAHHGPSA-N 870.435 4.724 30 40 KJEB O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccccc1I 409145262 NGPWBZTUHBXXBZ-MPSNRTQHSA-N 504.327 4.517 30 40 KJEB C#CCOc1c(I)cc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc1OC 409240091 OIRKNOGFGCGRDX-YJECAWTJSA-N 548.402 4.944 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)Nc1ccc(F)cc1 409282926 PRZKMJJVLBPYGP-UHFFFAOYSA-N 523.362 4.760 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)O)c(OC)c1 409303513 NGGPQXQFNDUVSK-GFCCVEGCSA-N 567.234 4.789 30 40 KJEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1ccc(Cl)cc1 409359654 NHOCVPHTSYKFAG-UHFFFAOYSA-N 529.734 4.887 30 40 KJEB CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCC(=O)Nc1ccc(F)cc1 409363270 LCUDHGWPKJUJKI-UHFFFAOYSA-N 504.558 4.943 30 40 KJEB C=CCn1c(SCC(=O)c2cc(C)n(-c3cc(C(=O)OC)cc(C(=O)OC)c3)c2C)nc2ccccc2c1=O 3243119 JCYFGGDBQACQKH-UHFFFAOYSA-N 545.617 4.538 30 40 KJEB CCCOc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 8827805 PPXJDPPBTKDZBS-OAQYLSRUSA-N 522.579 4.818 30 40 KJEB CCOc1cc(/C=C2/S/C(=N\c3ccc(OC)cc3)NC2=O)cc(I)c1OC 9323808 BSPKJUYZTALFJK-GZTJUZNOSA-N 510.353 4.599 30 40 KJEB CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O 82186747 YWQHQTHSSVXTEK-ACHIHNKUSA-N 730.815 4.890 30 40 KJEB CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1 97969827 OWZOOXMMBKKALB-HSZRJFAPSA-N 564.616 4.971 30 40 KJEB C=CCn1c(SCc2nc3sc(C(=O)OC)c(C)c3c(=O)[nH]2)nc2scc(-c3ccccc3)c2c1=O 101033312 QYYWKWMYQBMJAV-UHFFFAOYSA-N 536.660 4.996 30 40 KJEB COc1ccc(CN/N=C/c2cc(I)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)cc1OC 216053902 MPBQQVPOQPZGSY-MZJWZYIUSA-N 577.375 4.928 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(-c5ccc(F)c([N+](=O)[O-])c5)o4)c(=O)n32)cc1 408851266 ATSBJBAWNGXDTE-BIWBSIMWSA-N 589.601 4.670 30 40 KJEB CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4c(OCC#N)ccc5ccccc45)c(=O)n32)cc1 408923019 ORZKYRSDRDBNGQ-ASZNLBCTSA-N 569.708 4.964 30 40 KJEB Cc1ccc(N=c2nc(N/N=C/c3ccc(Cl)cc3Cl)[nH]c(N3CCOCC3)n2)c(Br)c1 409335378 WJYPLEUKZBXARD-BRJLIKDPSA-N 537.249 4.697 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)N2CCOCC2)c(Cl)c1Br 1531339517 SXOKBEMZSUXUHL-VFLNYLIXSA-N 656.759 4.656 30 40 KJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(C(O)(c5ccccc5)c5ccccc5)CC4)[C@H]3C[C@H]12 20113337 PYKVYGKLIKJSNV-NUYPRQGGSA-N 500.683 4.812 30 40 KJEB biogenic COc1cc([C@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCCN(C)C)ccc1O 102704743 XSLWQFACJWCPFS-TXTDGAROSA-N 530.621 4.662 30 40 KJEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 408749485 HIKKZSXHISKYPF-RMORIDSASA-N 549.281 4.536 30 40 KJEB C=CCOc1c(Cl)cc(Cl)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(C)cc1)C(C(=O)OCC)=C(C)N=2 408826900 LEVVORNOAMCFQK-VZIOXZNFSA-N 543.472 4.978 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2cc([N+](=O)[O-])c(Cl)cc2Cl)o1 408947779 JQNXKQSHEDOKBM-JIRHHSCVSA-N 648.456 4.682 30 40 KJEB O=C(COc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1Br)N1CCOCC1 409305225 MLKUVAXRYPYZKC-UHFFFAOYSA-N 587.430 4.692 30 40 KJEB CCOC(=O)COc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1I 1531123987 ZBWZABMHTQWQLU-ZRGSRPPYSA-N 612.262 4.885 30 40 KJEB CCCc1cc(N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)n2c(nc3ccccc32)c1C#N 1472983 ATFBZHJCUCGOQB-UHFFFAOYSA-N 544.500 4.647 30 40 KJEB COc1ccc2c(c1)c(CC(=O)OCC(=O)Nc1cccc(C#N)c1)c(C)n2C(=O)c1ccc(Cl)cc1 25390696 QUXGTOPVVIYGBE-UHFFFAOYSA-N 515.953 4.896 30 40 KJEB COC(=O)c1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 59091376 FTPVCSQTTOTULV-SANMLTNESA-N 555.543 4.692 30 40 KJEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)ccc1O 102628171 DASLQKPTAPYKNC-NPJIAGGLSA-N 560.584 4.807 30 40 KJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OCC)c(OCC)c2)cc1 102930860 IQMFVXGRJDGOSK-CZNAVJSXSA-N 519.598 4.591 30 40 KJEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCS(=O)(=O)O)C2=O)c(C)c1 106964058 ZARKFLBIPNITOZ-JCMHNJIXSA-N 541.676 4.502 30 40 KJEB COc1c(I)cc(I)cc1/C=C1\S/C(=N/c2ccc(C(=O)O)cc2)N(C)C1=O 150382498 GWQOANWSCFMQQU-LJLXHGTCSA-N 620.206 4.836 30 40 KJEB O=C(CCCCCCCCCCc1c2ccccc2nc2ccccc12)ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O 307761602 GBZQVAMEEFKXNH-RUZDIDTESA-N 540.638 4.915 30 40 KJEB CCOc1cc(/C=C2/SC(=Nc3ccccc3I)NC2=O)cc(I)c1O 408750288 ZHPTVEJAMYZKHU-OQLLNIDSSA-N 592.196 4.892 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1CC=C 408753072 HNFIQABAMVCTHG-LDADJPATSA-N 558.226 4.927 30 40 KJEB C=CCOc1c(I)cc(I)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(F)cc1)C(C(=O)OCC)=C(C)N=2 408808035 DKTPPHMWWLXCFS-AFHVAHMMSA-N 730.337 4.711 30 40 KJEB C#CCOc1c(I)cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc1OCC 409006501 KDDAPVGYUUMOBN-HKWRFOASSA-N 533.387 4.981 30 40 KJEB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cn(Cc4ccccc4C#N)c4ccccc34)c2=O)=N1 409033636 FYVRWTJJZVRHDJ-OBDCIHEFSA-N 558.663 4.673 30 40 KJEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Cl)c1OCc1cccc([N+](=O)[O-])c1 409357055 IKAWRBLPJXXBJF-UHFFFAOYSA-N 559.760 4.896 30 40 KJEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1O[C@H](C)C(=O)O 409403041 KJASLGIKJSUEMA-MRXNPFEDSA-N 583.382 4.801 30 40 KJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc2c(cc1Br)OCO2 1531186489 JYBXIMHOKSDCMD-AQHIEDMUSA-N 507.182 4.830 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)ccc1OCC(=O)OC 1531332817 VGQNBMUZZHSZGS-BRJLIKDPSA-N 551.235 4.698 30 40 KJEB COc1ccc2ccccc2c1[C@@H]1C(C(C)=O)=C(C)N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n21 970872 UMIKPCQVIXFVMH-FSFYKJEYSA-N 507.615 4.776 30 40 KJEB Cc1ccc(S(=O)(=O)/N=C(O)/N=C2\c3ccccc3CN2c2ccc(I)cc2)cc1 3189600 VFPHVEQFLUPEFN-DARPEHSRSA-N 531.375 4.669 30 40 KJEB CCC(=O)N1CCN(c2ccc(/N=C/c3c(O)c(OC)cc(Br)c3Br)cc2)CC1 4121797 XEAJLTQRWRQWST-ZMOGYAJESA-N 525.241 4.735 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OCC)cc1 8416355 ZROWTCWXJPVQPJ-MVNQZMKCSA-N 533.621 4.808 30 40 KJEB CC(C)CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)c1 9353907 AVJBLJARHVPBJE-CCLHPLFOSA-N 506.643 4.965 30 40 KJEB COc1ccc(/C=N/OCc2nc3c4c(ncn3n2)Oc2cc(O)ccc2[C@@H]4c2ccc(OC)cc2)cc1 9584095 WZAUQAVYOJPYFF-HSGXLUIGSA-N 509.522 4.684 30 40 KJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 13551453 QVTFOHWESRPZNG-HSZRJFAPSA-N 508.527 4.581 30 40 KJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1cccc(Br)c1 20149752 KENDLYTUFFSAJS-QFIPXVFZSA-N 501.421 4.768 30 40 KJEB C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 26964048 ZXYNZZPAJUIACB-UHFFFAOYSA-N 518.522 4.507 30 40 KJEB COc1ccc(NC(=O)CSc2nnc3c4c(c(C#N)c(Nc5ccccc5)n23)CC(C)(C)OC4)c(OC)c1 97956699 LHSYGLZRPZBHTK-UHFFFAOYSA-N 544.637 4.944 30 40 KJEB COC(=O)c1ccc([C@@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 101212749 PKRKTNPKYXZVSU-MUAVYFROSA-N 563.647 4.820 30 40 KJEB Cc1cccc(Oc2ccc(Cl)cc2N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 101308345 ULAVFVMUMQHLNH-VQRHEOQISA-N 580.128 4.957 30 40 KJEB CCN1C(=O)/C(=C/c2cc(OC)c(N3CCCC3)cc2OC)S/C1=N/c1ccc(N2CCOCC2)cc1 101639085 SKJNYNLWJAYONR-PTGCCOHDSA-N 522.671 4.765 30 40 KJEB COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1sc2c(c1C#N)CCC2 104119067 FJDINCCVMNMHOO-UHFFFAOYSA-N 515.252 4.769 30 40 KJEB 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(Br)cc3)C(=O)[C@@H]12 408872223 BIOPDMWCTVMDTQ-PMZYMBCXSA-N 618.487 4.793 30 40 KJEB 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 409030834 ICGUXYLDJWPHCE-NULZLWRNSA-N 571.699 4.735 30 40 KJEB C#CCOc1c(Br)cc(Br)cc1/C=C1\C(=O)NC(=O)N(c2cccc(Cl)c2C)C1=O 409050196 SKYXTZXOZGKWQJ-NTEUORMPSA-N 552.606 4.852 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)cc1OC 409275404 JEHBQVZDRSGEML-NDENLUEZSA-N 529.412 4.762 30 40 KJEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c(Br)cc1O[C@@H](C)C(=O)O 409294071 KYEHFJFDWPIKFB-LBPRGKRZSA-N 567.234 4.617 30 40 KJEB COC(=O)COc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 409301733 DJVVVWFHDMESMC-UHFFFAOYSA-N 577.347 4.914 30 40 KJEB C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2cc(Br)ccc2OC)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21 409391362 YILJQUJNFDIGKU-WPRNYWBVSA-N 656.558 4.610 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)O)c(Br)c1 1531258737 MOFFNQWLPKVQFC-ZCUUTASWSA-N 537.208 4.781 30 40 KJEB COc1cc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cc(C)on2)cc(OC)c1OC 1451284 ACIZFJWTKAYXQB-HXUWFJFHSA-N 529.343 4.554 30 40 KJEB CCOc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2Cc2ccccc2)cc1 9287852 YAQRMTYGBDDAOO-GDHFJQHYSA-N 503.580 4.944 30 40 KJEB COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3ccccc3)C2)[C@@H]1c1cccnc1 100151655 CNVPDKUXRXYBOZ-NHTMILBNSA-N 577.559 4.847 30 40 KJEB CC(C)CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(C)C)c1 102076616 DJCKWENRKWZTSS-MNEKTFPPSA-N 506.643 4.808 30 40 KJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2cccc(Cl)c2)nc1C 102653856 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CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(OCc2ccccc2F)c(OC)c1 408959074 YFBHWSYHAZDFIN-PZTKYJRTSA-N 748.546 4.538 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 409072959 UJKMPLCVDLKSKZ-PCLIKHOPSA-N 557.559 4.976 30 40 KJEB CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc(I)c1OCC(N)=O 409227029 XDYKKEGZJSBLDF-UHFFFAOYSA-N 606.501 4.869 30 40 KJEB C#CCOc1cc(Br)c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OCC 409289727 OQBOIEBRVJZCFT-UHFFFAOYSA-N 533.220 4.777 30 40 KJEB COC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409313343 IPRNEDLLKIPFMI-HNNXBMFYSA-N 587.427 4.946 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1 409361446 SLRNOVLEDDPGFB-UHFFFAOYSA-N 520.840 4.541 30 40 KJEB Cc1cccc(COc2c(I)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2I)c1 409406891 RLEJUXCANLIDFT-IDPBPBMLSA-N 638.243 4.924 30 40 KJEB CCOC(=O)[C@](O)(c1ccc(NC2=CC(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)c(OC)c1)C(F)(F)F 604405578 QYVYSZDWEDLFGK-CQCPGSCXSA-N 613.969 4.598 30 40 KJEB biogenic COc1cc(N2CCCC2)c(OC)cc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531123890 DFVPMDRPXUTJED-DICXZTSXSA-N 513.436 4.956 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(=O)O)c([N+](=O)[O-])c1 1531235807 ADMDQTIJSLRQKT-PTGPUUDJSA-N 537.754 4.580 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OC(C)C)c(OC)c1 1531332741 TZHFNIKWSHEQKH-MZJWZYIUSA-N 530.419 4.723 30 40 KJEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(CO/N=C/c5ccccc5)nc4c32)cc1OC 2222818 XRSKQUOZBLPYFU-KEENISDJSA-N 539.592 4.860 30 40 KJEB CC(C)CC[C@@H](C)N1C(=O)[C@H](CC(=O)Nc2ccccc2F)S/C1=N\c1ccc(S(=O)(=O)N2CCOCC2)cc1 97982147 BQQYHVBGWUQDFK-DHZAFVTGSA-N 590.743 4.632 30 40 KJEB CN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(Sc2cccc3cccnc23)c([N+](=O)[O-])c1 100257813 PHLOWGTVTDXPCZ-CVKSISIWSA-N 552.594 4.899 30 40 KJEB CC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc(Br)cc2)cc1 101069852 IOAKKKUTFGEKGF-HOGKFDNTSA-N 536.338 4.942 30 40 KJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(SCc4ccc(F)cc4)s3)[C@@H]2c2cccnc2)o1 102557948 QUFJSXFFILVRFY-LFVOPCPISA-N 508.556 4.892 30 40 KJEB COc1cc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc(OC)c1OC 102883144 LXCDNPYTTOPJOZ-JBCNATCCSA-N 506.536 4.850 30 40 KJEB CCCCN(CCCC)/N=C\C1=C2NC(=O)/C(C)=C\C=C/[C@@H](OC)[C@@H](OC(N)=O)/C(C)=C\[C@@H](C)[C@@H](O)[C@@H](OC)C[C@@H](C)CC(=C(OC)C1=O)C2=O 150388772 RCZLSCFNPDTDPD-CTWCEAHCSA-N 714.901 4.667 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccccc1OCc1ccc(Br)cc1 408947442 JISHBVUCGHLKMD-KJKYMQMDSA-N 653.530 4.549 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2cccc(C)c2)c(I)c1 408959210 YSRUQXQMDVRJPZ-UVTRAYBSSA-N 714.557 4.699 30 40 KJEB Cc1ccc(OCCOc2ccc([N+](=O)[O-])cc2/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1 408971785 QGMRIXPGWKHBED-ZTKZIYFRSA-N 531.617 4.797 30 40 KJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC#N)c([N+](=O)[O-])c1 409292162 CSZLPIAOYBXPML-UHFFFAOYSA-N 549.179 4.738 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCc2noc([C@H]3CCC(=O)N3)n2)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547138228 CIFQKOFAHPZSCU-AQSSFURASA-N 697.166 4.638 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1OC 9471285 CAWROMRZWZZTPP-HHHXNRCGSA-N 515.562 4.686 30 40 KJEB CC(C)CC[C@H](C)N1C(=O)[C@H](CC(=O)Nc2ccccc2F)S/C1=N\c1ccc(S(=O)(=O)N2CCOCC2)cc1 97982148 BQQYHVBGWUQDFK-HAFWIRPNSA-N 590.743 4.632 30 40 KJEB CCN(CC)C(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/n2c(C)nnc2SCc2ccccc2)C1 100187254 SEZAMTQGAVAMKG-YGYFLSRZSA-N 535.674 4.754 30 40 KJEB 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](Cc5ccccc5)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 118921211 QOXQKEFDMRHFRC-QKKFMKNASA-N 631.814 4.639 30 40 KJEB COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)ccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 408764052 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4.946 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc([N+](=O)[O-])cc4)[C@@H]3c3ccc(OC)c(OC)c3)c2c1 59091455 KXXRAKGPFGTXFS-MHZLTWQESA-N 557.559 4.923 30 40 KJEB O=C1C(NS(=O)(=O)c2ccc(Cl)cc2)=C(N2CCC(Cc3ccccc3)CC2)C(=O)c2ccccc21 61866849 STUCPZRBKABEKW-UHFFFAOYSA-N 521.038 4.864 30 40 KJEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)NCCc1ccc(O)c(O)c1 70692286 YDMCLXDDLUXFDR-ITDCJWFVSA-N 523.670 4.980 30 40 KJEB biogenic O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(OCc2ccccc2)cc1)c1ccc2c(c1)OCCO2 97969376 LPYICWQKOWAYHP-GDLZYMKVSA-N 551.599 4.902 30 40 KJEB COC(=O)c1cc(NC(=O)C[C@H]2S/C(=N/c3ccccc3)N(CCc3c[nH]c4ccccc34)C2=O)cc(C(=O)OC)c1 102759985 XIKPITUEBSBDQM-NLXJICLPSA-N 584.654 4.944 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cc(C)c(C)cc1Br 103722745 ZUFCNTYHAMPBOS-UHFFFAOYSA-N 574.501 4.521 30 40 KJEB C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c1 408756337 QGFGNRIIOFJZSV-HRLSHZPLSA-N 552.652 4.509 30 40 KJEB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(C#N)cc4)cc3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC 408943607 LRAJMBWTMNWTRB-DQARITGZSA-N 586.069 4.521 30 40 KJEB 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(I)c1 408945527 HROJZEDWCMKHIC-XUCRKACVSA-N 851.436 4.867 30 40 KJEB COc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)ccc1OCC(=O)Nc1cccc(C)c1 409039159 BTHLPDZWZBJXGK-UHFFFAOYSA-N 544.604 4.519 30 40 KJEB C#CCOc1c(I)cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1OCC 409125845 BDADYOFGOWWYFG-PDGQHHTCSA-N 566.804 4.756 30 40 KJEB CCOc1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)ccc1OCC#N 409225008 ORTBWZNCJREVRM-NDENLUEZSA-N 501.358 4.669 30 40 KJEB COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OCC(N)=O 409276746 VUMLLWWQDLHDLC-UHFFFAOYSA-N 645.146 4.736 30 40 KJEB CCOC(=O)[C@@H](C)Oc1ccc(Br)cc1C=Nn1c(CC)nc2ccc(Br)cc2c1=O 409284960 VALIXNNQZPRJBQ-CYBMUJFWSA-N 551.235 4.697 30 40 KJEB CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(I)c1OCC(=O)N1CCOCC1 409292476 UDYJCZIXTUYWAC-UHFFFAOYSA-N 678.483 4.933 30 40 KJEB CC(=O)Oc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1I 409301165 ACGCTLNCNPDMEP-UHFFFAOYSA-N 568.209 4.869 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O[C@@H](C)C(=O)OCC 409313193 OTAGPSLTFZELKS-HNNXBMFYSA-N 545.390 4.622 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)OC(C)C)c([N+](=O)[O-])c1 409337049 WCSQGMOQSJCPJB-UHFFFAOYSA-N 575.416 4.631 30 40 KJEB COC(=O)[C@@H](C)Oc1c(Br)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 1531384949 PGGYLCZPVWHGTI-PJAVDKHJSA-N 551.353 4.557 30 40 KJEB C[C@H](OC(C)(C)C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1N=NC2=CC=CC(=O)[C@@H]21 2560734 CJVWTSLEDHBWRL-CQEOPILBSA-N 530.581 4.630 30 40 KJEB C=C(C(=O)O)[C@@H]1CC[C@@]2(C)C=CC(=O)[C@@H](CC[C@@]3(O)C(=O)C=C[C@]4(C)CC[C@@H](C(=C)C(=O)O)C[C@H]43)[C@@H]2C1 38143611 BSSWIRVAMSGQMG-MDDLUEHWSA-N 510.627 4.519 30 40 KJEB biogenic,in-vitro C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C2=C(N=3)c3ccccc3CC2)cc1 59513084 SJIFXJRYERLASR-IAOUMNOZSA-N 509.030 4.984 30 40 KJEB CCOc1cc(/C=C2\S/C(=N/c3ccc(S(N)(=O)=O)cc3)NC2=O)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 101636411 YTYROLXFSSYYCP-QRVIBDJDSA-N 620.631 4.661 30 40 KJEB COc1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCCCC(=O)O)cc1 102650736 IUMRIIKBMYOSGP-MRJHHRETSA-N 502.361 4.524 30 40 KJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2ccc(OC)c(OC)c2)cc1 102873487 RAHLQIBSVRVFCP-NXLSWJSLSA-N 532.574 4.957 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCc5ccccc5)c(OC)c4)c(=O)n32)cc1 408854701 BLBHTPWYTJKTSF-DEDRDRDXSA-N 596.705 4.951 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCC#N)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C 408944819 VQTRNWWWBHNGFB-MKWGYRPRSA-N 640.556 4.649 30 40 KJEB CCOC(=O)c1ccc(COc2c(/C=N\N[C@@H](O)COc3ccc([C@@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)cc(Br)cc2OC)cc1 408946047 HZXQPRSOVLYOKK-RHJSPPDHSA-N 755.619 4.734 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCc2ccccc2)c(OC)c1 408947384 JCRXXAHMNFZKKO-GFIFTUCJSA-N 683.556 4.557 30 40 KJEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1Br 408981243 AHLMKJPPMIDNHD-AYTQJLEDSA-N 629.532 4.719 30 40 KJEB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)ccc1OCc1ccccc1C#N 409011638 OBRWQKWNFMTMOH-MTDXEUNCSA-N 568.655 4.531 30 40 KJEB CCOc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)c(Br)cc1OCc1ccccc1C#N 409069069 VUAVKWJLDNHCLQ-YVJZOELXSA-N 545.411 4.896 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OCC)c1OCc1ccccc1 409071487 RPOXDKREBZAGDE-BUVRLJJBSA-N 527.533 4.967 30 40 KJEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)C1=O 409092147 VQIFSQKNKPGLFN-UNOMPAQXSA-N 561.410 4.894 30 40 KJEB CCOC(=O)c1cc(-c2ccc(/C=N/Nc3nc(N4CCCC4)nc(N4CCCC4)n3)o2)ccc1Cl 409193113 BYLAYLVBFFTXIR-JVWAILMASA-N 509.998 4.608 30 40 KJEB NC(=O)COc1ccc(Br)cc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O 409309067 ATQQXOCVPTZTBW-UHFFFAOYSA-N 562.262 4.716 30 40 KJEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1OCc1cccc(F)c1 409404120 CEBSTIRUZLHJBO-KODHJQJWSA-N 533.781 4.970 30 40 KJEB Cc1ccccc1NC(=O)COc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br 409405882 PFQUQTQOFCOTGQ-WWLNLUSPSA-N 542.817 4.569 30 40 KJEB O=C(COc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl)Nc1ccc(Cl)cc1 409407486 UFWWSRGMNXOIBV-MFRYECHYSA-N 518.784 4.805 30 40 KJEB C#CCOc1c(I)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 1531109881 XPZVVIRAKYPQGX-ZMFRSBBQSA-N 594.247 4.964 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)OC 1531268666 URRDVTFMKPYLER-LUKCILAXSA-N 551.781 4.668 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(OC)c1O[C@@H](C)C(=O)OC 1531325267 GWLIFCMDGIBTCR-UQJRAWQTSA-N 536.810 4.596 30 40 KJEB CCCCN1C(=O)c2cccc3c(NC(=O)c4ccc(S(=O)(=O)N(CCC#N)CCC#N)cc4)ccc1c23 97963373 LLBFBRLHPVXLBB-UHFFFAOYSA-N 529.622 4.670 30 40 KJEB COc1cccc(NC(=O)C[C@@H]2S/C(=N\S(=O)(=O)c3ccc(Cl)s3)N(c3ccccc3)C2=O)c1 97964262 WNFDAAZHHXFRNR-QEQSUZCXSA-N 536.056 4.632 30 40 KJEB COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccnc1 100152203 YJWWOVBQIWVJFE-ICDZXHCJSA-N 607.585 4.856 30 40 KJEB COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)cc(Br)c1O 101355854 ZNOPPKHJTMLFLE-WYRIXSBYSA-N 543.395 4.726 30 40 KJEB COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102881769 FXNDSJXMJYRTDI-JBCNATCCSA-N 506.486 4.987 30 40 KJEB Cc1cc(Br)cc(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 245229265 SCXVLXUGVQSGNY-ZOEOQGJDSA-N 622.607 4.803 30 40 KJEB COC(=O)C1=C(C)N(c2ccc(Br)cc2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C)c(C)c3)o2)C1=O 408839553 AMUFHUFJQJNDBU-ZVHZXABRSA-N 592.446 4.791 30 40 KJEB 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 409032571 CMLNASXNESJKGQ-CJIXEESDSA-N 661.560 4.620 30 40 KJEB C=CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=S)N2CC(=O)OC)cc1OC 409059579 QUNJZGKNKUGNTN-WQRHYEAKSA-N 507.395 4.714 30 40 KJEB CCN1C(=O)/C(=C\c2ccc(OC(C)C)c(OC)c2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409159261 ZWTRRTQPHKBCSD-VEDQWSTJSA-N 509.628 4.579 30 40 KJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccc(C)cc1 409286175 ZAZKANAQCNCTLV-UHFFFAOYSA-N 580.395 4.592 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 409316007 XAEDAUUTONNTIP-LSDHHAIUSA-N 545.390 4.793 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@@H](C)C(=O)OC)c([N+](=O)[O-])c1 409320490 PZYFTZIURCLHHI-ZDUSSCGKSA-N 565.808 4.886 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)OC(C)C)c1 409325950 DOWVZNXLYQBAPI-UHFFFAOYSA-N 500.393 4.714 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1nc(-c2ccccc2)c(C)s1 409356746 HGKMENJXHPTCQS-UHFFFAOYSA-N 518.668 4.865 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(Br)cc1F 409366359 QSKBYGLUYDEPMI-UHFFFAOYSA-N 538.830 4.680 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCOC)cc1OCC 9313044 ONWWBFGQPTUKER-DWXRJYCRSA-N 507.583 4.588 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)cc1OCC 9452553 GNSSDHRACXDOAO-DNOBIOAJSA-N 514.578 4.981 30 40 KJEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 70672863 YPTHWRWDYUNCCA-LCPFSVPGSA-N 631.770 4.620 30 40 KJEB biogenic O=C(C[C@H]1S/C(=N/S(=O)(=O)c2ccc(Br)cc2)N(c2ccccc2)C1=O)Nc1ccc(F)cc1 100972945 UDKJWMLZXLWNBL-NUIVBQGBSA-N 562.442 4.810 30 40 KJEB O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl 101316070 CJBNZOVMYXWOHH-JFOZHCFESA-N 505.887 4.674 30 40 KJEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cc(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)ccc1Cl 103020171 QHQBEIKSOHNCQI-UHFFFAOYSA-N 598.530 4.886 30 40 KJEB C=CCn1c(SCc2ccc(Cl)cc2Cl)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 103070040 ZTEBBICEKCXHJM-UHFFFAOYSA-N 525.483 4.751 30 40 KJEB O=C1NC(=Nc2cccc(I)c2)S/C1=C/c1cc(Br)ccc1O 408749298 NKDWYHKOVODUGJ-VGOFMYFVSA-N 501.143 4.651 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1OCC 408935418 FFDUKRXCUJPGJG-ABBNRAPFSA-N 595.117 4.650 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(Br)c(O)c(Br)c2)C1=O 409052569 KKLSEESNPGPYOI-GDNBJRDFSA-N 553.228 4.779 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(OC)c1OCc1cccc(F)c1 409071302 GPIMFTVSKKJNFE-BUVRLJJBSA-N 516.525 4.817 30 40 KJEB C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C1=O 409124964 CRGYPQWYKDBEFV-LICLKQGHSA-N 537.164 4.778 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)Nc1ccc(C)cc1 409292839 ICPAREFLMCWFED-UHFFFAOYSA-N 564.396 4.838 30 40 KJEB COc1cc([C@H](CC(=O)N[C@H](C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C(C)C)C2=C(O)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O 1547208913 HIINPDHGWCWGOM-YLMNKSHZSA-N 804.293 4.929 30 40 KJEB biogenic C=CCNC(=S)NNc1nc2c(c(=O)n1-c1ccccc1OC)C1(CCCCC1)Cc1ccccc1-2 1808334 JVEHBSIDJPPEPJ-UHFFFAOYSA-N 501.656 4.643 30 40 KJEB N#Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)n2)cc1 8684017 UNDFZBNKRLKXPJ-UHFFFAOYSA-N 500.605 4.681 30 40 KJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 9411189 SNWWDFHTVYNKJH-MMTVBGGISA-N 512.606 4.729 30 40 KJEB C=CCSc1nnc(-c2ccccc2NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)o1 17043674 DVFWHHRNHUZUOX-UHFFFAOYSA-N 505.021 4.705 30 40 KJEB COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OCc1ccccc1 98046555 BUIYQJQIPPHOLL-JIYROHSKSA-N 598.696 4.898 30 40 KJEB 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(=O)O)[C@@H]5CCOC(C)(C)C5)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 150344370 KQOPKFIJUXNNOY-YTCWZVSFSA-N 667.888 4.992 30 40 KJEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)c(OCC(=O)O)c(Br)c3)S2)cc1 408954466 TVZCUXRCDCQZAA-CXUHLZMHSA-N 556.232 4.965 30 40 KJEB C#CCOc1c(Br)cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1Br 409104096 DKSHWSXTNOJCPP-CXUHLZMHSA-N 510.569 4.974 30 40 KJEB COc1cc(Br)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c1OCC(=O)O 409285989 PIAQKTFMAPAROF-UHFFFAOYSA-N 578.375 4.935 30 40 KJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OCC(=O)O)c(I)c3)cc12 409296711 IRKYHMOKFUGQMM-UHFFFAOYSA-N 595.349 4.769 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(N)=O)c(Br)c1Br 409301868 GYAPCHSHMLUAAU-UHFFFAOYSA-N 645.146 4.782 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(O[C@H](C)C(=O)O)cc2)c1C 409306070 OXLLNZMLNLTEEG-QGZVFWFLSA-N 537.414 4.863 30 40 KJEB CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(N)=O 409318038 SQXFVWPPVIYEOL-ZDUSSCGKSA-N 580.277 4.580 30 40 KJEB COC(=O)[C@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O 409324640 VHDLPLFKLPOJOM-HNNXBMFYSA-N 557.401 4.937 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)OC(C)C)c([N+](=O)[O-])c1 1531270016 UBVXNUBXWGJETR-QLNWWMQYSA-N 575.416 4.802 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)OC(C)C)c(OC)c1 1531339509 RVVUMNRAQNKLDK-CCVNUDIWSA-N 560.445 4.731 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc([N+](=O)[O-])c1OC(C)=O 1531350917 DRYCFTVATJEAIY-AUEPDCJTSA-N 552.179 4.590 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCc2ccccn2)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C 1547138893 HRUJMKZNMCKYGL-OIESYPEGSA-N 621.042 4.706 30 40 KJEB biogenic N#Cc1ccnc(N2C(=O)CC[C@@H]2C(=O)N(c2cc(F)cc(F)c2)[C@@]2(C(=O)NC3CC(F)(F)C3)CCc3ccccc32)c1 1774020776 ZHLSGVQIUSXPCO-NJHZRGNWSA-N 591.565 4.516 30 40 KJEB CCOP(=O)(OCC)[C@@]1(NS(=O)(=O)c2ccccc2)C=C(Br)C(=O)c2ccccc21 2274961 VWTVRHAEVXUNGT-FQEVSTJZSA-N 514.334 4.559 30 40 KJEB COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1cccc([N+](=O)[O-])c1 2784377 DPWHVZASUOGWJZ-NFQMXDRXSA-N 520.582 4.933 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1OC 6196547 YRKUBYPQMQUVRQ-XHCCPWGMSA-N 507.583 4.646 30 40 KJEB C#CCOc1cc(Br)c(/C=C2/S/C(=N\c3ccccc3)N(CCOC)C2=O)cc1OC 9261633 SXPSNPIFGOZFFN-LISDSOCTSA-N 501.402 4.720 30 40 KJEB CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCCC(C)C 97966748 LVWTYMLEACXRQS-RCRUUEGKSA-N 578.706 4.744 30 40 KJEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 101311783 UFNCKTGZBKCRDN-YVHDWNHLSA-N 540.482 4.707 30 40 KJEB Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccncc2)cc1 102926009 KJPGNPZKKOBBRJ-UUALVTFQSA-N 508.578 4.678 30 40 KJEB O=C(Nc1ccccc1)C(/N=N\c1ccccc1S(=O)(=O)O)=N\Nc1ccc([N+](=O)[O-])cc1Cl 104226548 MOCITCPVWVJVLU-JAQXZBBUSA-N 502.896 4.643 30 40 KJEB C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(OC)c(OC)c1 223104632 ZCFZPFRJLWBIFF-RUZDIDTESA-N 507.030 4.842 30 40 KJEB C=CCOc1c(Br)cc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1Br 408564518 DGTRPWXMNPKGLW-KPYOPSEVSA-N 563.246 4.831 30 40 KJEB COc1cc(/C=N/OCc2ccccc2C#N)cc(I)c1OCC(=O)Nc1ccc(F)cc1 408596740 TYGZMWUDUQBZBD-XODNFHPESA-N 559.335 4.879 30 40 KJEB C=CCOc1c(I)cc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)cc1OC 408899536 UUGSXOOVRUSMBF-UHFFFAOYSA-N 563.432 4.924 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCc2ccccc2)c(OCC)c1 408950721 MNATVAIVHSSZBS-MVCGSSBOSA-N 697.583 4.947 30 40 KJEB CCOc1cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc(Br)c1OCc1ccccc1 409146978 UGEXQEGLWCXWPL-NRFANRHFSA-N 528.399 4.891 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1O[C@H](C)C(=O)O 409299999 WOJZRWBZSIKHIH-SNVBAGLBSA-N 557.626 4.871 30 40 KJEB C=CCc1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(=O)N1CCOCC1 1531263134 NOZRAUUBVKXRJI-LXISSDBLSA-N 611.537 4.920 30 40 KJEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)c1 101313930 MQIOSCQRISJCNY-AYWGPLOBSA-N 562.600 4.591 30 40 KJEB CC1(C)C[C@H]([C@H](CC(=O)O)NC(=O)CO/N=C2\C=C3CC[C@H]4[C@@H]5CC[C@@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)CCO1 118918740 NPOPXVKWJITPDM-RBXQSULKSA-N 544.733 4.847 30 40 KJEB Oc1ccc(/N=N/c2ccccc2Cl)cc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1 408727852 YCMVURAPSSKUDX-GADOICFASA-N 522.013 4.919 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OCc2cccc3ccccc23)c1 408938501 ANSPHGSDNQWLKZ-WSBHJNERSA-N 624.694 4.939 30 40 KJEB CCOC(=O)c1ccc(COc2c(Cl)cc(/C=N\N[C@@H](O)COc3ccc([C@@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)cc2OC)cc1 408942507 DSUKEMOAYRZUOB-RHJSPPDHSA-N 711.168 4.625 30 40 KJEB 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-] 408944281 USSYVXDKZPRIKG-LWUPDDLQSA-N 642.528 4.821 30 40 KJEB C=CCOc1c(Cl)cc(Cl)cc1/C=c1/sc2n(c1=O)[C@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2 409038336 OIMATCIJYTYAKA-WVWKGNOCSA-N 529.445 4.670 30 40 KJEB COc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC(=O)Nc4cccc([N+](=O)[O-])c4)c(OC)c3)S2)cc1 409064426 PLPYFXWADROEGY-YDZHTSKRSA-N 534.550 4.521 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OCC)c1OS(=O)(=O)c1ccccc1 409065167 GTAJCJAITHRJHO-KOEQRZSOSA-N 560.628 4.865 30 40 KJEB CCOc1cc(/C=N\N(C)c2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1Oc1ccc([N+](=O)[O-])cn1 409198309 CFKHQQJQNARGLY-FSGOGVSDSA-N 561.647 4.817 30 40 KJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OCc1cccc([N+](=O)[O-])c1 409286062 VKLUDMAURBUNDH-UHFFFAOYSA-N 523.343 4.845 30 40 KJEB O=C(COc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1)N1CCOCC1 409297454 LDSPVVKVNPGUSH-UHFFFAOYSA-N 587.430 4.692 30 40 KJEB C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc24)C(C(=O)OCC)=C(CCC)N=3)c2ccccc21 409388680 NDSNRIBYPVPMEF-SLPYKNDMSA-N 593.705 4.643 30 40 KJEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1O[C@@H](C)C(=O)O 409403040 KJASLGIKJSUEMA-INIZCTEOSA-N 583.382 4.801 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O 1531297763 QBMIEMKTQRTSSU-FAJRRQPCSA-N 524.169 4.931 30 40 KJEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)Nc1ccccc1 1531384994 QULPCNUOGDBIIJ-BIZUNTBRSA-N 534.572 4.980 30 40 KJEB CCOC(=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 781318 LMCNODASOFHEPI-NIYFSFCBSA-N 506.555 4.845 30 40 KJEB Nc1c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc2n1/N=C/c1cc(Br)ccc1O 2254345 QSBFLFUOAUFFPK-VVEOGCPPSA-N 533.361 4.586 30 40 KJEB CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 101299840 LUHFPNFNSWCEJE-BCUYXUIKSA-N 612.818 4.662 30 40 KJEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3cccc(OC)c3OC)sc2c1 102495479 MOUCQKLVYSCJFY-MRJHHRETSA-N 506.536 4.932 30 40 KJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1OCC 102611592 KTLGXQSFLWBLNX-NXLSWJSLSA-N 564.616 4.849 30 40 KJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2ccc(OC)cc2)cc1 102879357 GOICJWRYDKHXOQ-ZHHPLPSFSA-N 502.548 4.948 30 40 KJEB COc1ccc(/N=C2\S[C@H](CC(=O)Nc3cc(OC)ccc3OC)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 102961637 MFUDJQHWPARWBK-FRDMNLSBSA-N 549.605 4.602 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccccc4OCc4ccc(C(=O)O)cc4)c(=O)n32)cc1 408847786 RQXIAUAQMCUJFT-DDBFQISPSA-N 610.688 4.640 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(OCc2cccc(C)c2)c(OC)c1 408950618 MKFIAGDBTXJSLW-MCZUBNKPSA-N 744.583 4.708 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cccn2-c2cccc([N+](=O)[O-])c2)C1=O 409004541 BMYVDFQCKWQPRV-QNGOZBTKSA-N 503.536 4.555 30 40 KJEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)cc1OC 409189525 QCILCOVHHVFJRA-XDHOZWIPSA-N 620.440 4.714 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1ccc([N+](=O)[O-])cc1 409279972 IXADGDLRPPMCQT-UHFFFAOYSA-N 552.341 4.999 30 40 KJEB CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)ccc1O[C@@H](C)C(=O)O 409280652 LTCWMBXNIDUAAG-KRWDZBQOSA-N 527.533 4.951 30 40 KJEB COC(=O)[C@H](C)Oc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC 409281420 DFPMJSPINNUFKQ-ZDUSSCGKSA-N 536.810 4.767 30 40 KJEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)ccc2OCC(N)=O)cc1C(C)C 409295355 QRAXPDPTEIPSNB-UHFFFAOYSA-N 519.001 4.904 30 40 KJEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(=O)OC(C)C 409296858 JACORYIQQWNLGS-UHFFFAOYSA-N 628.261 4.683 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC)c(Br)c1 409332581 HISJUXPYICVUFM-ZDUSSCGKSA-N 551.235 4.869 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1OCC(=O)OC(C)C 1531304540 ITFXGHXWUQFDCW-VULFUBBASA-N 500.393 4.714 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCS(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2ccc(SC)cc2)C(=O)C[C@@H]1C 1547211022 FRELYUWXPQXAOR-YLYRXTNFSA-N 812.363 4.715 30 40 KJEB biogenic COc1cc([C@H](CC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc([N+](=O)[O-])c2=O)C2=C(O)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O 1547211042 KYIWSTFITXXGRQ-DLPMFSRUSA-N 750.157 4.696 30 40 KJEB biogenic COc1ccc(/C=N/OCc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@H]4c2ccccc2)cc1OC 2411366 IMDSTDTUADGHHJ-KEENISDJSA-N 539.592 4.860 30 40 KJEB COc1cc(/C=N/n2cnnc2)cc(I)c1OCc1ccc(Cl)cc1Cl 15018722 OJEOLIKMWIEFSE-HCGXMYGOSA-N 503.127 4.659 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc([N+](=O)[O-])cc4)[C@H]3c3ccccc3[N+](=O)[O-])c2c1 59091446 HUAOKSXHCQFQAM-RUZDIDTESA-N 542.504 4.814 30 40 KJEB COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OCc1ccccc1 98046558 BUIYQJQIPPHOLL-UDNBHOFDSA-N 598.696 4.898 30 40 KJEB CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OCC)CC2)[C@@H]1c1ccc(F)cc1 100159890 PRNNFMKYIKMMKJ-CTNGQTDRSA-N 546.517 4.978 30 40 KJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1C 102509615 RMQYZFKVDHCYOO-IUKMQXEJSA-N 509.603 4.846 30 40 KJEB COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102881771 FXNDSJXMJYRTDI-MRJHHRETSA-N 506.486 4.987 30 40 KJEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1OCC 408723148 QRRHVYIWTUWODC-MHWRWJLKSA-N 568.820 4.739 30 40 KJEB C=CCc1cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccccc1F 408943016 DZPQYAZFXCTIHE-JQDBLDEISA-N 632.689 4.654 30 40 KJEB 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(OCC)c1 408948471 KIIRUGFEYDDYFE-KCIOEORNSA-N 722.593 4.819 30 40 KJEB C#CCOc1c(I)cc(/C=C2\SC(Nc3ccccc3)=C(C(=O)OCC)C2=O)cc1OC 409005402 ZUHQTQQDZLTTIF-RGEXLXHISA-N 561.397 4.855 30 40 KJEB COC(=O)[C@H](C)Oc1c(Br)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409274298 CNTRUJCZTJMCBL-LBPRGKRZSA-N 596.232 4.776 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OC 409287865 ACNRVUHJKVXJMS-SFHVURJKSA-N 507.587 4.674 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC(C)C)cc1 409311736 HJYFTSMXFQGJCN-UHFFFAOYSA-N 500.393 4.714 30 40 KJEB O=C(O)c1ccc(COc2c(Cl)cc(C=Nn3c(O)nc4ccccc4c3=O)cc2Br)cc1 409341050 CGWXBLWLVITQOG-UHFFFAOYSA-N 528.746 4.677 30 40 KJEB C#CCOc1c(I)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 409405391 UKSJCRNOBHAXEI-UHFFFAOYSA-N 535.341 4.571 30 40 KJEB 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(OCCc3ccc4c(c3)CCO4)cc1)C2=O 524731772 KBGZTRXOOMBMIE-YFUUVBKVSA-N 726.182 4.746 30 40 KJEB biogenic COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c2ccc(SC)cc2)C(=O)C[C@@H]1C 1547205960 CXAUIKFJWWWUOT-HZXQJZIBSA-N 762.281 4.912 30 40 KJEB biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(OC)c1OC 648024 ZSEVJZBDTZXHPU-WXTAPIANSA-N 507.583 4.646 30 40 KJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(N(C)C)cc1 9464168 HIOQMDYBFWMGEF-MHZLTWQESA-N 500.595 4.865 30 40 KJEB CCN(CC)c1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](c2cccs2)C3)cc1 12411734 RCBZZVRCAVLPNA-IGKWTDBASA-N 508.640 4.528 30 40 KJEB COC(=O)C(C(=O)CSc1nc2ccccc2c(=O)n1-c1c(C)cccc1C)=C1Nc2ccccc2N1 13113580 QWVARQRACUGUGZ-UHFFFAOYSA-N 512.591 4.586 30 40 KJEB C=C1O[C@H](n2cc(C)c(OC(=O)c3ccc(Cl)cc3)nc2=O)C[C@H]1OC(=O)c1ccc(Cl)cc1 96336874 YPORYRWGJFFQPG-UXHICEINSA-N 501.322 4.736 30 40 KJEB CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(I)cc(OC)c3OCC#N)c(=O)n2[C@H]1c1ccc(Cl)cc1 163664336 LYVHYNZHAWIMTP-OLROSQPISA-N 703.864 4.510 30 40 KJEB N#Cc1ccccc1COc1c(I)cc(I)cc1/C=C1\C(=O)NC(=O)N(c2ccc3c(c2)OCO3)C1=O 164350146 RGOXYNJRLZEXJX-UFWORHAWSA-N 719.229 4.742 30 40 KJEB C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccc(Cl)cc4)cc3)C2=O)cc1OCC 408835191 NADMUNWHRQZEIN-LFVJCYFKSA-N 530.964 4.996 30 40 KJEB COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1ccc(OCc2ccccc2C#N)c(I)c1 409056066 DTICTQPOVGWPMZ-OYKKKHCWSA-N 639.471 4.898 30 40 KJEB C=CCOc1c(I)cc(/C=C2/C(=O)N(c3ccc(CC)cc3)C(=S)N2CC(=O)OC)cc1OCC 409058801 LHIXKCQGRRMIRK-STZFKDTASA-N 606.482 4.965 30 40 KJEB O=C(O)CCN1C2=C(C(=O)CCC2)C(c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2)C2=C1CCCC2=O 409070922 HJGFXMNIXAYJQK-UHFFFAOYSA-N 556.036 4.996 30 40 KJEB COc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OCC(=O)Nc1ccc(C)cc1 409301645 BNFJHBMDSIQABW-UHFFFAOYSA-N 535.398 4.684 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C 702574 VZHOOGLKDKBVLF-NRFANRHFSA-N 540.569 4.876 30 40 KJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1OC 9234864 BKEWSUPUMHSDOV-CZNAVJSXSA-N 510.631 4.646 30 40 KJEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 20219762 BBWCXIHWCORGMG-HHHXNRCGSA-N 522.642 4.562 30 40 KJEB CCN(CC)C(=O)[C@H]1CCCN(c2ccccc2/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCCCC2)C1 29501111 WNYYEFXISDFKIG-YBMXKYEKSA-N 584.743 4.690 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)cc1OC 408839939 DJMJQTNDXLOOBL-CNSVBDKNSA-N 611.425 4.668 30 40 KJEB CCOC(=O)COc1c(I)cc(/C=C2\S/C(=N\c3ccc(OC)cc3)N(CCOC)C2=O)cc1OC 408931845 QYGMXPOBZIFWLD-UUNHGKJBSA-N 626.469 4.501 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O)c(OCC)c1 409314171 FIBZAFBMNCPEPG-UHFFFAOYSA-N 509.198 4.861 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(OCC)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531180302 YKWWARLSYHRHLN-FINFLEPTSA-N 589.443 4.976 30 40 KJEB O=C(COc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-])Nc1ccccc1 1531384538 IIOUUXCKWJXEMR-UXHLAJHPSA-N 519.517 4.871 30 40 KJEB COc1ccc(CCNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N(CC(C)C)CC(C)C)cc1OC 8834444 RWRDYQYTWMZKQE-QFIPXVFZSA-N 503.647 4.731 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 9357857 POICRCYVXMESIP-OAQYLSRUSA-N 520.563 4.594 30 40 KJEB CCCCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 16740951 RGSCUDUFCKRUSL-RSZIFIBYSA-N 502.502 4.906 30 40 KJEB COC(=O)c1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 59090306 HKLLWQKCHOPSDI-MHZLTWQESA-N 540.572 4.793 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccc([N+](=O)[O-])c4)[C@@H]3c3ccc(O)c(OC)c3)c2c1 59091378 WJZZTBCEDCXYNI-SANMLTNESA-N 543.532 4.620 30 40 KJEB CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OCc1ccccc1 97969348 WZJYXBDMGMHXEH-YTTGMZPUSA-N 614.695 4.736 30 40 KJEB Cc1cccc(NS(=O)(=O)c2ccc(C(=O)Nc3cccc(S(=O)(=O)/N=C4\CCCCCN4)c3)cc2)c1C 97980623 NMKOYIOTONCROW-UHFFFAOYSA-N 554.694 4.607 30 40 KJEB N#Cc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21 100184229 DIXSIRDEHZJBTL-JUJAOGAQSA-N 534.207 4.968 30 40 KJEB O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl 101311050 VLEJRNCUXSJPNA-AUGDDYMYSA-N 523.385 4.856 30 40 KJEB N#Cc1ccc(-c2ccc(OC[C@H](O)CN3CCN(C[C@@H](O)COc4ccc(-c5ccc(C#N)cc5)cc4)CC3)cc2)cc1 101859416 DMTBYJRWDMMIIQ-KKLWWLSJSA-N 588.708 4.561 30 40 KJEB CCOc1cc([C@H]2/C(=C(\O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2Cc2cccnc2)ccc1O 102862655 LAFKZSAJKCBMAE-CZNAVJSXSA-N 502.567 4.903 30 40 KJEB CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCOC)cc1OCC 102863963 LEWWNUKQKOGKFQ-PLWHFILJSA-N 509.599 4.656 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1ccc(Cl)cc1C 110048314 FMUIGUZABIOUHC-UHFFFAOYSA-N 534.867 4.849 30 40 KJEB 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(=O)O)[C@@H]5CCOC(C)(C)C5)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 150344363 KQOPKFIJUXNNOY-FVDFSCJTSA-N 667.888 4.992 30 40 KJEB CCOc1cc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)ccc1OCC(=O)O 408764204 QOWXAJFCESCGTM-ZDLGFXPLSA-N 505.390 4.820 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC 408783549 MURKQXRKPBHBKD-ASZNLBCTSA-N 600.096 4.557 30 40 KJEB CCOc1c(Br)cc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)cc1OC 408892921 AMOHKNILJBNAGE-UHFFFAOYSA-N 504.421 4.916 30 40 KJEB COCCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)S/C1=N\c1ccc(OC)cc1 408932558 XKFPBWNJCSCULF-HPTASCEQSA-N 547.633 4.972 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 409073643 QWGMUBGYIVRPQD-ZVHZXABRSA-N 572.530 4.876 30 40 KJEB C#CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)c(OCC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1OC 409081744 OHKJKHZBRLUARR-LNXFQTKESA-N 767.436 4.593 30 40 KJEB CCOc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc(Cl)c1OCc1ccccc1C#N 409105034 HYKOFJRSAYNBGP-HXJASHHUSA-N 500.960 4.787 30 40 KJEB C=CCN1C(=O)N/C(=C/c2cc(I)c(OCc3ccccc3F)c(I)c2)C1=O 409147924 WQQSEMLTRSCUCM-LICLKQGHSA-N 604.157 4.693 30 40 KJEB C=CCOc1c(OC)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409285974 YCTGBQVRCHRYNI-UHFFFAOYSA-N 501.337 4.646 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O[C@H](C)C(=O)O)c([N+](=O)[O-])c1 409312550 LSLQIWYWTNYEET-LLVKDONJSA-N 582.205 4.516 30 40 KJEB CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1 409321484 GSFXYZVAFPAATA-HOTGVXAUSA-N 500.393 4.885 30 40 KJEB CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1O[C@H](C)C(=O)OC 409322200 JHBJDGDAMSUDFV-HZPDHXFCSA-N 530.419 4.894 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C 409341156 CYJFVUOSNRABCW-JOCHJYFZSA-N 542.061 4.762 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(I)cc2C)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409361316 RFDHLWJXVYVSRF-QGZVFWFLSA-N 575.476 4.907 30 40 KJEB CCOc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(Br)c1OCc1ccccc1C#N 409373356 HSYTXGBHXPUNSR-KEBDBYFISA-N 550.365 4.553 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1OC 409402283 HARYYJYISYGENR-QGZVFWFLSA-N 505.958 4.938 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1OCC(=O)OC(C)C 1531325246 CZUOEYOURGNZJJ-LGJNPRDNSA-N 545.390 4.622 30 40 KJEB CCc1ccc(S(=O)(=O)/N=C2/S[C@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2c2ccccc2)cc1 8834250 ZKTRDIZFSLWIPQ-ZAROTGLESA-N 511.600 4.610 30 40 KJEB Cc1ccc(/N=C2\C(=O)N(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)c3ccccc32)cc1Br 19370832 JPHQBRQCOQLFCI-IKPAITLHSA-N 547.453 4.729 30 40 KJEB COc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1OCc1ccc(Cl)cc1 59418273 PNZVRXOCSKFJBM-OGLMXYFKSA-N 508.026 4.759 30 40 KJEB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(N/C(O)=N/S(=O)(=O)c2ccc(C)cc2)ccc1OC(F)F 97984505 PHLGWUWPDNGFSX-UHFFFAOYSA-N 607.632 4.672 30 40 KJEB COC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3F)N(CCc3ccc(F)cc3)C2=O)cc1 100172626 ZQCBFIRLWYAZHM-FEEXRDNLSA-N 523.561 4.954 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 107816118 PPNMUAAFOCNTKB-QFIPXVFZSA-N 559.048 4.892 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccccc3C#N)c(=O)n2[C@@H]1c1ccccc1Cl 408834907 WFBSTADZJQEIFS-PRLWALMFSA-N 570.070 4.902 30 40 KJEB C=CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@H](c1ccccc1Cl)C(C(=O)OCC)=C(C)N=2 408836128 ZJAWLJAGJNBXDA-LJJBLSSYSA-N 529.445 4.670 30 40 KJEB 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)cc1I 409032096 IVAADSWEKDDCBP-QARYAGPDSA-N 798.437 4.815 30 40 KJEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCc1ccc(Br)cc1 409053312 BVKLAMCDPXRJOP-QWTNGGBXSA-N 607.242 4.782 30 40 KJEB 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)cc1 409177685 HVQBKRSWHPQPHR-HTEHQECESA-N 579.656 4.585 30 40 KJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)Nc1ccccc1C 409284033 KKHILHVELUWZCO-UHFFFAOYSA-N 535.398 4.684 30 40 KJEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c(OCC(=O)O)c([N+](=O)[O-])c2)cc1C(C)C 409287125 YQQAQNBXQLRZBC-UHFFFAOYSA-N 560.563 4.766 30 40 KJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCc1ccc(F)cc1 409401284 AYZAPNKAIFTEDF-KLDKWKSESA-N 513.363 4.707 30 40 KJEB 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(OCc2nccn2C)cc1 604404423 GRGRCDFADZKKNU-TXCSHBGWSA-N 634.085 4.681 30 40 KJEB biogenic C#CCOc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1I 1531136048 QHRGZHUCCNGIMB-MXAYSNPKSA-N 564.221 4.955 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(O[C@@H](C)C(=O)OC)c([N+](=O)[O-])c1 1531297220 PZYFTZIURCLHHI-UQJRAWQTSA-N 565.808 4.886 30 40 KJEB COC(=O)c1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 1074596 IHNLWQHAPDVLCN-WZOHSFFVSA-N 507.608 4.619 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2cccc(Br)c2)nc1C 1458653 YQLSPTCRKDJEEP-INIZCTEOSA-N 517.357 4.767 30 40 KJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(I)cc1 9361047 GDVGBAHPWDLUPM-GOSISDBHSA-N 511.743 4.559 30 40 KJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1 95201974 UCGZHKTWCRHHOS-CPJLOUKISA-N 522.554 4.632 30 40 KJEB CCC[C@H](C)N1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\c1c(C)n(C)n(-c2ccccc2)c1=O 102921400 PIQYCBDBIPKEAK-UOQRGHJQSA-N 505.644 4.633 30 40 KJEB C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Br)c(Cl)c1 107691501 BNNDWEGPEJDBBF-UHFFFAOYSA-N 564.893 4.592 30 40 KJEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)cc(Br)c3OCC(=O)O)S2)cc1 408534752 WMWCIZVRVXQYCF-CHHVJCJISA-N 526.206 4.875 30 40 KJEB C=CCOc1cccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 408613932 YYTGWYOIHNEDGU-UHFFFAOYSA-N 510.612 4.719 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccccc4C#N)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1 408836758 VFMWCQXGRCEMES-JLKMOJGBSA-N 579.678 4.648 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCc2ccccc2C#N)c(Cl)c1 408954991 PWYQLJJYTMTQEN-NRQVMXLESA-N 668.534 4.965 30 40 KJEB C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)c1 408997960 PIADAKGWOGDNMQ-AYTQJLEDSA-N 552.652 4.509 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\SC(NC(=O)c3ccccc3)=C(C(=O)OCC)C2=O)cc1OCC 409051002 GPFIAQVVJPVDAE-HKWRFOASSA-N 556.434 4.721 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCc1ccc2c(c1)OCO2 409304523 LKDLYMUOOXCNNI-UHFFFAOYSA-N 535.398 4.723 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1O[C@H](C)C(=O)O 409321788 UVADTIXOXPANLA-CYBMUJFWSA-N 536.810 4.898 30 40 KJEB COc1cc([C@H](CC(=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 1547208906 FEPMCFBZMMRBAB-MFMASEKASA-N 705.160 4.788 30 40 KJEB biogenic COc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2Cc2cccnc2)ccc1O 9380699 YOWSSDKPCBMIIK-AREMUKBSSA-N 502.567 4.918 30 40 KJEB CCOc1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3)CC(=O)N2Cc2ccc3c(c2)OCO3)cc1 13660965 GDGQXTQKWDMPFZ-HZVWYJMBSA-N 503.580 4.975 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCCN(C)C)cc1OC 20065030 NGBGZOPEARMEBM-MHZLTWQESA-N 524.658 4.967 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(CC)CC)cc1OCC 20391140 VLXPXJVDEYCMSP-UZTOHYMASA-N 522.642 4.728 30 40 KJEB CC[C@H](C)NC(=S)N(C)CCc1cc2c(c(OC)c1/C=N/N=C/c1c(CCN(C)C(=S)N[C@@H](C)CC)cc3c(c1OC)OCO3)OCO2 79221288 PLEGRERFFPCAOL-QRLIHJEHSA-N 700.928 4.909 30 40 KJEB biogenic O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc(OCc2ccccc2)c1)c1ccc2c(c1)OCCO2 97967856 KLVDGWISYGXBNN-LJAQVGFWSA-N 551.599 4.902 30 40 KJEB 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)c(C)c1 101319410 ALXRYZSTWVMTRR-YQSDLSJESA-N 600.807 4.579 30 40 KJEB COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 102887616 XYNGHYOMMARCMW-NXLSWJSLSA-N 542.569 4.789 30 40 KJEB C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)c1ccc(Br)cc1 108927436 JBPWXEWJOUNASK-WUXMJOGZSA-N 557.470 4.548 30 40 KJEB C=C1CC[C@@H]2OC(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1CC[C@]1(O)[C@H](C)CC[C@@H]2OC(C)(C)[C@H](O)[C@@H](O)C[C@@]21C 253398389 HDZSDUJHOJLNPT-HBCSJPKTSA-N 508.740 4.514 30 40 KJEB biogenic,in-vitro C#CCOc1c(Br)cc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)cc2)cc1OC 408565304 BQKIOCAUBZUGMP-HXUWFJFHSA-N 517.405 4.777 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC#N)c(Cl)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408833411 JZYAIQSZHYWUPX-MGSPXPDISA-N 586.497 4.795 30 40 KJEB CCN1C(=O)/C(=C/c2cc(Br)c(I)o2)SC1=Nc1ccc(C(=O)O)cc1 408951216 IHEMRCSRCSXQNR-FWAMYBDSSA-N 547.168 4.969 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 408986141 LSQWUKKNUCTLMI-ZYSRDMNZSA-N 660.546 4.618 30 40 KJEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cc(Br)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)cc1 409039066 QHLZZJGJOKDMKJ-OCEWKHMESA-N 597.531 4.914 30 40 KJEB COc1cc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc(I)c1OC 409046327 KBWAAAOLCLLRSX-MTCHKFKRSA-N 564.379 4.535 30 40 KJEB C=CCOc1c(Br)cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1OC 409073451 YZVVPXHUNPTOGB-UHFFFAOYSA-N 530.415 4.911 30 40 KJEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@H]1c1ccccc1OC 409099498 NTRARHVFBSXGDK-OGMUYLFESA-N 592.721 4.563 30 40 KJEB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccccc3C#N)c(I)c2)C1=O 409228335 XLZSXGNXEBUJIZ-ZVHZXABRSA-N 606.420 4.836 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c(I)c1 409314868 SUNPEYVSXPLIGG-UHFFFAOYSA-N 526.172 4.607 30 40 KJEB CCCCCN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccc(OC)cc2)c2ccccc2S1(=O)=O 3644641 KDTKSZWYJTTXQQ-UHFFFAOYSA-N 504.608 4.871 30 40 KJEB aggregator Cc1nc(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)c2c(C)c(C)sc2n1 16044111 TYFSPGAHTGVBDC-UHFFFAOYSA-N 517.702 4.598 30 40 KJEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@H]3c3ccc([N+](=O)[O-])cc3)cc2)c1 20232035 DXCCVWKDBYAGRW-SANMLTNESA-N 515.566 4.622 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccccc3[N+](=O)[O-])c2c1 35164196 XZXJQCMFJMVIHZ-HSZRJFAPSA-N 503.536 4.967 30 40 KJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(CCCN4CCOCC4)Cc4cccc(OC)c4OC)[C@@H]3C[C@@H]12 36507496 VPSXFBMPWJDTHT-KJULBAGWSA-N 526.718 4.542 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)C1=O 409007029 MXJHFLNSNKCWIL-CFRMEGHHSA-N 530.602 4.993 30 40 KJEB Cc1ccc(Cl)cc1N1C(=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 409030230 CUJDDOMZUPGXJT-UIESPBPZSA-N 588.063 4.992 30 40 KJEB C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)cc1OCC 409191338 WDBINKPJISQGOM-DEDYPNTBSA-N 541.000 4.600 30 40 KJEB COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1I 409284914 MIZOBWBZLRGPHA-CYBMUJFWSA-N 612.262 4.884 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1OC 1531256688 UUQNSGWNZGCSKF-XRCCGLOXSA-N 530.419 4.894 30 40 KJEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccc(Br)cc23)C1=O 8430133 XKOIDBBFADYDDA-UCQKPKSFSA-N 596.503 4.806 30 40 KJEB CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1c1nc(C)c(C(=O)OC)s1 13552874 FODKJALMAKMWEO-OAQYLSRUSA-N 522.579 4.737 30 40 KJEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(CC)CC)cc1 20290654 LBASVZXUCSYJTC-MHZLTWQESA-N 522.642 4.947 30 40 KJEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)c1 53291372 LALILTJPFQUMRM-HSZRJFAPSA-N 562.600 4.747 30 40 KJEB COc1ccc([C@@H]([C@@H](O)C(=O)/C=C2/N(C)c3ccccc3C2(C)C)N2CCN(c3ccccc3F)CC2)cc1 59927374 BFQGCOAYZZVPBB-WBOBDVGOSA-N 529.656 4.939 30 40 KJEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3cccs3)c(=O)n2[C@@H]1c1ccc(OC)cc1 97947126 LHHDJWQHGHFKTO-GBIJUZDQSA-N 594.718 4.887 30 40 KJEB Cc1ccc(/N=C2/S[C@H](CC(=O)Nc3c(C)cccc3C)C(=O)N2CCCN2CCOCC2)c(C)c1 102962403 TVBXJULRTXIYAH-RVGLIBJPSA-N 508.688 4.603 30 40 KJEB COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC#N 409280389 KAJZBPQMZJEINB-UHFFFAOYSA-N 523.427 4.784 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)OC)cc1Br 409327713 WPVURAKSJHQYFE-CYBMUJFWSA-N 581.261 4.878 30 40 KJEB COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(-c4ccc(Br)cc4)o2)C(C(C)=O)=C(C)N=3)ccc1O 409336051 RFAPTWUPWWFHLP-ITIZVALFSA-N 565.445 4.561 30 40 KJEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cccc1OC 409337892 YWEUXWBHPKNNBB-LBLGWMPZSA-N 612.704 4.526 30 40 KJEB COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC#N 1531093944 BOHYOILQHGWCRT-ZRGSRPPYSA-N 503.784 4.903 30 40 KJEB COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1O 648886 BDTVMDWNTPWHRV-XHCCPWGMSA-N 507.583 4.731 30 40 KJEB CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@@H](CC(=O)O)[C@@H]2CCOC(C)(C)C2)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 79216820 IMGXNHDLBBMAQV-UXCAQGLESA-N 671.828 4.877 30 40 KJEB biogenic O=C(NC(=O)c1cccc(OC(F)(F)C(F)F)c1)OCCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 98005903 DPFLHKMBFXGVFP-UHFFFAOYSA-N 572.865 4.679 30 40 KJEB COc1cc(N/C(=N/C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3CCCC[C@H]3C2=O)Nc2nc(C)cc(C)n2)c(OC)cc1Cl 100120190 DIHJYESACICXAY-FBLLAGFSSA-N 619.122 4.957 30 40 KJEB CCOC(=O)c1sc(N/N=C(\C(C)=O)C(=O)Nc2sc3c(c2C(=O)OCC)CC[C@@H](C)C3)c(C(=O)OCC)c1C 103006947 WFJLEJFQSSCWHH-IGDULAENSA-N 591.708 4.769 30 40 KJEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc(Br)c(OCc3ccccc3)c(Br)c1)[C@H]1C=C[C@H]2C1 408725876 QMWBXNSASDMPEV-LBTFWRSASA-N 530.216 4.932 30 40 KJEB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccc3c(c2)OCO3)[C@@H]2C(=O)N(c3sc4c(c3C#N)CCC4)C(=O)[C@@H]12 408733104 WDWKNROJOKZMGF-YSVWQDEISA-N 550.592 4.667 30 40 KJEB C=CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1OC 408834732 WYUPKAIQHWGHPN-SJJVXOANSA-N 674.557 4.764 30 40 KJEB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cc(Cl)ccc3OCc3ccc(C#N)cc3)c2=O)=N1 409031765 AZKUTVHLXAUXPP-UQDCTOEPSA-N 570.070 4.902 30 40 KJEB C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cc(Br)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)cc1OCC 409037840 NYBLBWUWDDZBPE-RGFRMHDHSA-N 639.568 4.760 30 40 KJEB COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC#N 409278097 CWNJZWKUSAQRQJ-UHFFFAOYSA-N 525.477 4.520 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OCC 409294448 OQXKDLPGTXQSBS-ZDUSSCGKSA-N 536.810 4.732 30 40 KJEB CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(=O)O 409302890 GWZMAZRWXMCBEP-UHFFFAOYSA-N 628.261 4.805 30 40 KJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(I)c(OCc2ccc(F)cc2)c(I)c1 409401920 CMCOBXGYMOGRCC-HZVDNRATSA-N 642.206 4.755 30 40 KJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1coc2ccccc2c1=O 2788678 GTXXERIBCGAQDP-MRDQGFSESA-N 519.981 4.998 30 40 KJEB CCOc1cc(/C=N\Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1OCc1ccccc1 33395706 YQCIMBXPHHUPNC-COEJQBHMSA-N 525.613 4.876 30 40 KJEB CCCC[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 70692296 QUDYJUDXMKCRBJ-OCLKPHSNSA-N 571.759 4.791 30 40 KJEB COC[C@@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 97951925 IPNCWLSQWJYYSH-BVAGGSTKSA-N 535.648 4.727 30 40 KJEB COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc(Br)c1O 97953135 LJXUTJCXIZBJHB-XMHCIUCPSA-N 540.366 4.858 30 40 KJEB COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OC(=O)c1ccccc1 98047115 YRWNQPNMTYCQQS-GDLZYMKVSA-N 570.642 4.523 30 40 KJEB COc1cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)cc(Br)c1OCc1ccccc1Cl 100188051 ABSJBOKTCIGBMD-NVJOKUIPSA-N 550.816 4.902 30 40 KJEB CCOc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N/c3ccc(OC)cc3)S2)cc1 100570129 HLBCNQHPLIZXIE-DXWCKFLSSA-N 533.606 4.983 30 40 KJEB N#CC1(c2ccc(NC(=O)CN(C3CCCCC3)S(=O)(=O)c3ccc(Br)cc3)cc2)CC1 226007146 YVLJQGQMRCSYLE-UHFFFAOYSA-N 516.461 4.966 30 40 KJEB CCOc1ccc(N=C2NC(=O)/C(=C/c3cc(I)cc(I)c3O)S2)cc1 408740319 FLUVDHHFPBPKAS-NVNXTCNLSA-N 592.196 4.892 30 40 KJEB Cc1cc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(OCC#N)c(I)c3)C2=O)ccc1Br 408764014 HVTBKGNBYIHSII-NTUHNPAUSA-N 645.045 4.693 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(OCC)c(OCc3cccc(C)c3)cc2Br)C(=O)NC1=S 408903419 XNNRZWWSFTYWGK-WOJGMQOQSA-N 515.429 4.548 30 40 KJEB C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(SC)cc1)C(C(=O)OC(C)C)=C(C)N=2 408925640 SDKVLPIPVFNVEI-LWUPDDLQSA-N 597.556 4.683 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(OCc2ccc(C)cc2)c(OC)c1 408943053 FBJHKBIQQUXQLX-MCZUBNKPSA-N 744.583 4.708 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC 408952730 WRVXJKMEKFYHBQ-ZIRCPPMYSA-N 614.123 4.947 30 40 KJEB C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OCC)c1O[C@H](C)C(=O)OCC 409288639 ILBYKTQDYUHDGQ-MRXNPFEDSA-N 542.430 4.807 30 40 KJEB C=CCOc1c(OC)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409289998 QFLPQEIDZCCCCK-UHFFFAOYSA-N 500.393 4.921 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)OC)c(OC)c1 409322754 KUJMGWMQXFVGBZ-CYBMUJFWSA-N 581.261 4.878 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OC(C)=O)c([N+](=O)[O-])c1 1531327073 XIUFKBUUVDQZND-BHGWPJFGSA-N 521.755 4.871 30 40 KJEB Cn1c(=O)c(C(=O)/C=C/Nc2ccc(C(F)(F)F)cc2)cn(CCNc2ncc(C(F)(F)F)cc2Cl)c1=O 3116925 LIPJODROXOIKIC-VOTSOKGWSA-N 561.870 4.554 30 40 KJEB COc1cc(C=C2C(=O)OC3(CCCC3)OC2=O)cc(I)c1OCc1ccccc1C#N 6906535 JKNLWQKFFLYIBH-UHFFFAOYSA-N 545.329 4.504 30 40 KJEB CCc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20390017 FXKMSDUJTIYMIY-MHZLTWQESA-N 506.643 4.584 30 40 KJEB 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CCCCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 16740953 RGSCUDUFCKRUSL-UQCZPMNVSA-N 502.502 4.906 30 40 KJEB O=[N+]([O-])c1ccc(COc2ccc(/C=N\Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)cc2)cc1 33395377 YPHQFEJTZYRKIU-USHMODERSA-N 516.606 4.785 30 40 KJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1cc(OC)c(OC)c(OC)c1 97951642 DURUNEKZCBSKKP-HHHXNRCGSA-N 547.604 4.825 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(OC)cc2OC)nc1C 97956835 PSLOZABEPIAYRM-QHCPKHFHSA-N 564.616 4.911 30 40 KJEB O=[N+]([O-])c1ccc(N2CCCCCC2)c(/C=N/c2ccc(N3CCOCC3)c(S(=O)(=O)N3CCCCC3)c2)c1 100475851 SASKOOMMVRWYOG-QUPMIFSKSA-N 555.701 4.737 30 40 KJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1OC 102570320 VUDSEYZKFVVDLT-SBXHHDGASA-N 506.942 4.942 30 40 KJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2cccc(Cl)c2)nc1C 102653853 OCPQHIXBMCWAGH-XKACAACRSA-N 524.982 4.841 30 40 KJEB COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2c(C)nn(-c3ccccc3)c2N2CCCC2)cc1 102983298 HKQZPOTWQYWWJN-VUTHCHCSSA-N 575.651 4.945 30 40 KJEB C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl 112265113 WHFSVXOGYUUOSV-GOSISDBHSA-N 559.523 4.703 30 40 KJEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc1OC 408800569 PSELGJJQCDXELY-OVCLIPMQSA-N 505.752 4.651 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(OC)c(OCc2cccc(C)c2)cc1Br 408958931 XJPMTNDRXXTEHS-VEFLAUPGSA-N 697.583 4.866 30 40 KJEB C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1cc(Br)ccc1OC)C(C(=O)OCC)=C(CCC)N=2 409029399 ALQRQCGXUMHUII-MKWGYRPRSA-N 597.531 4.914 30 40 KJEB CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3cn(CC#N)c4ccccc34)c2=O)=N1 409036851 RSHAYUNFJOEOSU-FQKMCRJQSA-N 619.541 4.828 30 40 KJEB CCCCCOc1c(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cccc1OC 409153924 JGCOYLVYXXDJJA-CMEPDWACSA-N 523.655 4.970 30 40 KJEB C[C@H](Oc1c(Br)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-])C(=O)O 409278569 DRVTZXGRNZREBC-AWEZNQCLSA-N 543.374 4.849 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)Nc2cccc(F)c2)cc1 409292901 IQTINENMIYHLLN-UHFFFAOYSA-N 509.335 4.506 30 40 KJEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCC(=O)OC 409297762 MHWVLRMCFNXSCK-UHFFFAOYSA-N 601.679 4.970 30 40 KJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccc(Cl)cc2)c(I)c1 409401550 BFIWBAPQRRMUSD-SNHGZMDHSA-N 532.765 4.665 30 40 KJEB COC(=O)[C@H](C)Oc1c(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 409405281 SYRZBMIQQOAFOT-INIZCTEOSA-N 536.382 4.657 30 40 KJEB C[C@@H](Oc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Br)cc1[N+](=O)[O-])C(=O)O 1531215937 BOJPCOQYHYZNCP-DSJWRSODSA-N 596.232 4.861 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@H](C)C(=O)O)cc1Br 1531226819 FTXQORCFJACQQX-BTQGWNRHSA-N 567.234 4.617 30 40 KJEB CCOC(=O)COc1c(OCC)cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531326970 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CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)O)c(Br)c1 409305542 VXSWHQYSCROTQL-ZDUSSCGKSA-N 551.235 4.998 30 40 KJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1 1450194 UVZZYJYXPQBMNM-NRFANRHFSA-N 522.535 4.707 30 40 KJEB N#Cc1ccc(NC(=O)CSc2nc3ccccc3nc2SCC(=O)Nc2ccc(C#N)cc2)cc1 3248731 FOADQYQKCYTASP-UHFFFAOYSA-N 510.604 4.835 30 40 KJEB COc1ccc(OC)c(NC(=O)C[C@@H]2S/C(=N\c3ccc(Cl)cc3)N(CCc3ccccn3)C2=O)c1 12581666 SGCHPIOEMLZCBC-PNJMJVHGSA-N 525.030 4.955 30 40 KJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3C)cc2)[C@@H]1c1ccc(OC)c(OC)c1 27988892 SGSGCGDHJKVQNP-MHZLTWQESA-N 517.578 4.816 30 40 KJEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@H]1c1cccc(Br)c1 102517312 HQVKHBXRSVJERE-LFVOPCPISA-N 522.237 4.585 30 40 KJEB COc1cccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2Cc2cccnc2)c1OC 102582187 PCCFNUFUCKCXLN-IUKMQXEJSA-N 502.567 4.756 30 40 KJEB N#C/C(C(=O)Nc1ccc(Cl)cc1)=c1\s/c(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)c(=O)n1-c1ccccc1 102973651 WFYXBRXRLBPETJ-YIYCWRHBSA-N 568.998 4.862 30 40 KJEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(I)c1OCc1cccc(C)c1 408751222 XWJGILYOEREREQ-MYKKPKGFSA-N 518.311 4.936 30 40 KJEB COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(I)c(OCC#N)c(I)c4)c(=O)n32)c1 408783573 MZLQJYNQFORXJG-RISWYLRJSA-N 788.405 4.994 30 40 KJEB C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 408819677 RDECSUPUXLCVJA-OINPTKSXSA-N 689.584 4.736 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OCC 408910442 IIQGCGVFHXODBT-LMKKRCETSA-N 572.708 4.961 30 40 KJEB C#CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1OCC 408944203 UMRDFTQFELQYHH-ABBNRAPFSA-N 686.568 4.601 30 40 KJEB C#CCN1C(=O)S/C(=C/c2cc(OCC)c(OCC(=O)Nc3ccc(C)cc3)cc2Br)C1=O 409039599 CSPANEXZFKNDJR-CIAFOILYSA-N 529.412 4.843 30 40 KJEB CCOc1c(I)cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1OC 409042283 MEBIQNOADCBJBD-FWXBDEBKSA-N 578.406 4.925 30 40 KJEB CCOc1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc(I)c1OC 409050000 ZGTXXHSMIDKFIN-ZIDZTJELSA-N 578.406 4.925 30 40 KJEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(CC)C2=O)cc1Br 409061470 XQNUQMJMWRDZFI-LTMWAVIFSA-N 533.400 4.713 30 40 KJEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1cc(I)c(OCc2ccc([N+](=O)[O-])cc2)c(I)c1)[C@@H]1C[C@@H]31 409080252 MMJCCFKZCAGYFK-NUKFURSSSA-N 695.251 4.770 30 40 KJEB COC(=O)COc1c(Cl)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1OC 409284353 RBDMVPLQYIKPCK-UHFFFAOYSA-N 517.925 4.906 30 40 KJEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1O 409292514 GXAKAIALZXNTPQ-UHFFFAOYSA-N 515.589 4.870 30 40 KJEB CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1I 409294002 MUOMXTLGUWOSSA-CYBMUJFWSA-N 598.235 4.539 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409366993 ZKEPUYHLJVHODV-INIZCTEOSA-N 500.024 4.656 30 40 KJEB CCCCCCCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21 1762511 NAQZCCLVIHPYHE-TXTDGAROSA-N 587.742 4.883 30 40 KJEB COc1cc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)ccc1OCC(=O)Nc1ccccc1C 2774367 OENQTWFHPXPSJF-MHZLTWQESA-N 501.608 4.540 30 40 KJEB COc1cccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCN(C)C)c1 9329340 AGEIRHXDLDIBDI-MHZLTWQESA-N 500.595 4.723 30 40 KJEB COc1ccc(-c2cc(-c3ccccc3)n([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)c(=S)c2C#N)cc1 82191635 CTPGLRSMEZXAFK-DSSMMGBBSA-N 648.690 4.687 30 40 KJEB C[N+](C)(C)CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl 102586139 NHLCWMDAHLWTIP-UHFFFAOYSA-O 529.720 4.842 30 40 KJEB CCOc1cc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])ccc1OCc1ccccc1C#N 408570099 YVXCUVQXHYBATJ-UVLNWTNPSA-N 524.577 4.590 30 40 KJEB CCOC(=O)COc1c(I)cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc1OC 408763578 PVAJMLKSLWNHOX-UNOMPAQXSA-N 566.417 4.696 30 40 KJEB C=CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1Br 408934001 KQZZWIHVVDOTTO-HYIDZWCSSA-N 633.948 4.796 30 40 KJEB COC(=O)c1ccc(N=C2S/C(=C\c3ccc(OCc4ccc(C(=O)O)cc4)c(OC)c3)C(=O)N2C)cc1 408967858 VIKLAOFTINZLTK-HRUMIUIVSA-N 532.574 4.993 30 40 KJEB CN1CCN(c2ccc([N+](=O)[O-])cc2/C=N/c2sc3c(c2C(=O)NCc2ccco2)CCCC3)CC1 409089420 IJIUXMJVHXBSKS-LQKURTRISA-N 507.616 4.561 30 40 KJEB N#CCOc1c(Br)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409289653 HJAZMZXTQWGDHP-UHFFFAOYSA-N 510.348 4.899 30 40 KJEB C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1 409347138 MJMIKJCAUXGFDO-UHFFFAOYSA-N 510.616 4.658 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(OCC(N)=O)ccc2ccccc12 1531245131 PHFUBXAHKOSSKG-VMJBBSNPSA-N 507.388 4.572 30 40 KJEB COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4cc(C)n(-c5ccc(Cl)cc5)c4C)c(=O)n32)c(OC)c1 1062997 ZOUPJVPFCVMUOB-WQNUKSJVSA-N 562.091 4.902 30 40 KJEB FC(F)(F)c1cccc(Nc2nc(N/N=C/c3cccc(Br)c3)nc(N3CCOCC3)n2)c1 6444528 APEFYYLUTKIODG-LGJNPRDNSA-N 522.329 4.679 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2cccc(F)c2)nc1C 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CN1CCN(c2ccc(/C=N/c3sc4c(c3C(=O)NCc3ccco3)CCCC4)cc2[N+](=O)[O-])CC1 409088361 XFZPOKOGJFYRTH-LQKURTRISA-N 507.616 4.561 30 40 KJEB O=C(COc1c(Cl)cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1[N+](=O)[O-])N1CCOCC1 409302727 FJZYGFWEXWKPNN-UHFFFAOYSA-N 615.952 4.764 30 40 KJEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)O 409321629 UAVMZUCHGOVVEY-UHFFFAOYSA-N 528.403 4.951 30 40 KJEB CCc1nnc([C@H]2C(=N)S/C(=C\c3cc(I)c(OC)c(I)c3)C2=O)s1 409336162 MBANPJZWYDVKFF-REVHEHSNSA-N 597.241 4.736 30 40 KJEB CN(C)c1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(OCc2ccc(Br)cc2Br)c1 409408072 OXWLFXSRLCXLOZ-NONVMONDSA-N 573.285 4.998 30 40 KJEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)cc1OC 6015278 YBLFORUQYMAJIT-SANMLTNESA-N 506.599 4.964 30 40 KJEB COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1O 6143330 JTISXPHIAREMKE-XMMPIXPASA-N 607.622 4.690 30 40 KJEB COc1ccc(C/N=C2\S[C@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2Cc2ccc(OC)cc2)cc1 9850861 YROBBDLPOJFFDT-MLNTVTBVSA-N 507.587 4.872 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc2c(c1)c1ccccc1n2CC 20215170 METJRGCBJMUFAP-SJZLBXHKSA-N 500.595 4.991 30 40 KJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@H]1c1ccc(OC)c(OC)c1 20229774 OBPXJHKFWVEYOL-XMMPIXPASA-N 517.022 4.676 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C 33653448 ZNHFBPUCLLDBCA-XMMPIXPASA-N 507.660 4.893 30 40 KJEB Cc1cc(C)nc(N/C(=N/C(=O)COc2cccc3cccnc23)NCCc2c[nH]c3ccc(Cl)cc23)n1 97962005 QYIHTNAEBSBCSR-UHFFFAOYSA-N 528.016 4.982 30 40 KJEB Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Br)cc1 102168863 YFURDMXGYMFEJT-CZNAVJSXSA-N 571.512 4.936 30 40 KJEB CCN(CC)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 102584247 UFBNSJCTSANHRH-RUZDIDTESA-N 542.698 4.629 30 40 KJEB CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1 102654065 VIWHCYMLIIUGIP-UUALVTFQSA-N 531.609 4.735 30 40 KJEB C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC 408772218 CSVBRHLHWZRTLJ-ASZNLBCTSA-N 644.547 4.666 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1 408786537 SGZHEJTULYJVDW-YMWOEAMWSA-N 540.616 4.640 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)cc1 408831009 URHOKBGMZMIBER-LUDQZLGDSA-N 548.970 4.559 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)c(OCc2ccccc2)c(OCC)c1 408942592 DVBRVGWXJDRWPP-KWUVGIHMSA-N 744.583 4.789 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)c(=O)n2[C@@H]1c1ccccc1 408982845 JVNHDANCSMYLIW-ITNPZBTBSA-N 558.663 4.673 30 40 KJEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc1OC 409172040 BCPYEHAHMIKNRT-XDHOZWIPSA-N 576.412 4.604 30 40 KJEB Cc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c2ccccc2n1CC(=O)N1CCOCC1 409280236 AXTBZXKDXPHALF-UHFFFAOYSA-N 545.599 4.814 30 40 KJEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(OC)c2OCC(=O)N2CCOCC2)cc1C(C)C 409302709 FEEKIUGCDOFCNZ-UHFFFAOYSA-N 584.673 4.632 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)OCC 409318960 ZBSMXIYRWFOIAC-ZDUSSCGKSA-N 565.808 4.886 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)OCC)c(OC)c1 409319165 BIRJHQNXIMWVMR-INIZCTEOSA-N 530.419 4.723 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@H](C)C(=O)OC)c(OC)c1 409323289 NEYIKFAIONFYLP-LSDHHAIUSA-N 546.418 4.512 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409360054 ONBJCLFDABZHGE-QFIPXVFZSA-N 508.604 4.539 30 40 KJEB CCOc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC#N 1531111860 DAWITJCYXADEPL-ZMFRSBBQSA-N 528.363 4.548 30 40 KJEB CC(=O)Oc1c(Br)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531142609 HDEJMXCEYKLELX-VROXFSQNSA-N 566.206 4.935 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(NC(=O)c2ccccc2)c1C 1531339316 GELZTVPSUOUPBY-JFLMPSFJSA-N 506.404 4.796 30 40 KJEB N#Cc1ccc(C(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3ccc(-c4ccccc4)cc3)C2)cc1 5413677 MGRUWWAUMMQHOX-WXVAWEFUSA-N 514.585 4.899 30 40 KJEB biogenic,in-vitro Cc1nc(-c2ccccc2)sc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1 16807361 HHGQLINCPARIJI-JOCHJYFZSA-N 524.042 4.682 30 40 KJEB C=C(Br)CSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 20057359 LKPOQMALQNLFKL-UHFFFAOYSA-N 507.479 4.928 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@H]2c2ccc(OC)cc2OC)nc1C 53306800 BIODJJMHYTVQSK-JOCHJYFZSA-N 552.605 4.745 30 40 KJEB O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2cccc(Br)c2)/C1=C(\O)c1ccc(Br)cc1 101100172 WUROREGJQQAKFM-NHFXJNLRSA-N 545.231 4.920 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C 101278272 FZWWAPRSFMJNKA-JBCNATCCSA-N 549.561 4.646 30 40 KJEB O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 101304941 HTKQTTVLZPEULM-MQQGMSMNSA-N 513.040 4.976 30 40 KJEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)cc2)ccc1OCc1ccccc1 102859454 HZIJEXGTTFLMRA-UUALVTFQSA-N 500.595 4.653 30 40 KJEB C=CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1cccc(Cl)c1 108176920 XEWGLXDTVNYAMO-ZHACJKMWSA-N 502.427 4.831 30 40 KJEB C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CC(=O)O)[C@H]5CCOC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@@]21C 118918717 QDZHOVYHXGERTQ-KIDJFJDSSA-N 568.755 4.851 30 40 KJEB CCCCOc1cccc(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 245229469 YNISCSNKDQPZSB-FDXQAXPZSA-N 587.764 4.603 30 40 KJEB Oc1c(I)cc(/C=N/Nc2nc3ccccc3s2)cc1I 408721892 BDGIFQFTPMPKPB-REZTVBANSA-N 521.121 4.657 30 40 KJEB C=CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1I 408844567 KGUNIQWPTKSUOT-FMIVXFBMSA-N 559.212 4.994 30 40 KJEB C=CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1Cl 408935753 NNZGNZGSFUOFNF-XKKBFUJGSA-N 589.497 4.687 30 40 KJEB C=CCOc1c(I)cc(/C=C2\C(=O)Nc3ccccc32)cc1I 409113551 HBDIUMIQJNRBSP-JYRVWZFOSA-N 529.115 4.953 30 40 KJEB COC(=O)[C@H](C)Oc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Cl 409285849 OYHUGOLOJYBNRQ-JTQLQIEISA-N 513.175 4.597 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCCC)c2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409362804 SEIRHVOPEKRIRP-LJQANCHMSA-N 521.643 4.561 30 40 KJEB COc1cc(/C=C2\SC(=Nc3ccccc3)N(CCCN3CCOCC3)C2=O)ccc1OCc1ccc(C(=O)O)o1 409385404 KYJZCKZTCTZAIM-BOJSJVFISA-N 577.659 4.892 30 40 KJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)c(OCc2ccccc2F)c(Br)c1 409402789 GCNAGYMYWFJMNW-WZBLMQSHSA-N 503.755 4.962 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OC)c(I)c1 1531256519 IESPXKJFVZENJX-OBPDLJBASA-N 598.235 4.711 30 40 KJEB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C3(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C3(F)F)cc2)no1 8398730 ATCMFYGBWBTTGQ-UHFFFAOYSA-N 561.329 4.621 30 40 KJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(F)cc2)cc1 9271412 MCRNABPJRYXZSG-HXUWFJFHSA-N 510.543 4.949 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@H]3c3ccccc3[N+](=O)[O-])c2c1 35164288 MIYSMOWHTZAODM-HHHXNRCGSA-N 511.534 4.835 30 40 KJEB Cc1cn([C@H]2C[C@@H](OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O 77312007 KDSFSPCVOCJHID-XWHIBYANSA-N 669.712 4.824 30 40 KJEB in-vitro C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC 97955809 WBDPAFJNIWJBSJ-PIIWDFAUSA-N 543.620 4.839 30 40 KJEB CN(C)S(=O)(=O)c1cccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3)C(=O)N2CCc2c[nH]c3ccccc23)c1 97981007 CQOCHULRCHTSMS-IABYKIDSSA-N 575.716 4.621 30 40 KJEB O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2cccc(Br)c2)/C1=C(\O)c1ccc(Cl)cc1 101100204 OLFRNOGBCASBJB-NHFXJNLRSA-N 500.780 4.811 30 40 KJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OCC)c(OC)c2)cc1C 102502770 WCUBYZJQDKAULV-MIOXIQPJSA-N 566.695 4.725 30 40 KJEB Cc1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2-c2ccccc2)cc1C 102973778 DHWCWEFQKHLUNM-LYULNAIRSA-N 562.607 4.826 30 40 KJEB CCCCOc1cccc(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 245229470 YNISCSNKDQPZSB-SFPRFXRDSA-N 587.764 4.603 30 40 KJEB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C=C(C(=O)c4ccccc4)C=CN32)cc1Br 253487323 IPPTZPQXXYMHOY-HDLKCZAISA-N 601.428 4.975 30 40 KJEB C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccc(Cl)cc4)cc3)C2=O)cc1OC 408824246 GLMVXAALXHQJAM-HZHRSRAPSA-N 516.937 4.606 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCC)c(Br)c4)c(=O)n32)cc1 408849165 VIOKWEPGSXKASX-QKSFETHESA-N 583.504 4.524 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCC=C)c(Br)c4)c(=O)n32)cc1 408849751 YMSUEMHDQLNKRN-FCYPAOMHSA-N 595.515 4.690 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(OCc5ccccc5C#N)c(I)c4)c(=O)n32)cc1OCC 408940514 UVEOLHYTNCPQGK-IMLSNNMKSA-N 721.573 4.871 30 40 KJEB CCOC(=O)COc1c(I)cc(I)cc1/C=N/NC(F)(F)C(F)(F)C(F)(F)F 409035597 QGTSBAPTOVCELV-ZXKDJJQISA-N 642.047 4.552 30 40 KJEB CCOc1cc(C=Nn2c(CC)nc3ccccc3c2=O)ccc1OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1 409126716 MSHXXZVWRWEJJX-LJGLUOFYSA-N 512.522 4.767 30 40 KJEB C#CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1OC 409237021 UUYMUFSGKARJFA-WOJGMQOQSA-N 535.803 4.798 30 40 KJEB C#CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1OCC 409251022 ZLGPKYJWJOPMPB-YBFXNURJSA-N 533.375 4.674 30 40 KJEB NC(=O)COc1ccc(Cl)cc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O 409319993 OIBLPLJMIXXWHL-UHFFFAOYSA-N 517.811 4.606 30 40 KJEB C[C@@H](Oc1ccc(Br)cc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O)C(=O)O 1531173913 OAQBJVHMIDNILF-UNBWZSTCSA-N 551.235 4.953 30 40 KJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cc(OC)c(OC)cc1OC 2727137 HYQRJQLKNMQDDA-QLXKLKPCSA-N 527.639 4.715 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)nc2scc(-c3ccco3)c2c1=O 12542378 HKISLRGSNFAAJC-UHFFFAOYSA-N 512.569 4.860 30 40 KJEB CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2Cc2ccccc2)cc1 100214399 NBDMBVGEEOZLFY-UFTYEHDASA-N 531.590 4.722 30 40 KJEB COc1ccc2c(c1OC)C(=O)O[C@H]2C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1 100870311 ASMMUSSCCZYEHY-HUBZVCNYSA-N 537.441 4.546 30 40 KJEB COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC 101311836 SFEYQUYKPPFSLD-AUIFIWEPSA-N 582.544 4.586 30 40 KJEB C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N[C@@H](C)c2ccccc2)c1 102142747 MJGOCUSNSGLJQE-IBGZPJMESA-N 543.041 4.764 30 40 KJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1C 102880370 BIWOXMKPIVDMRG-ONQGDUAMSA-N 554.684 4.963 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 105168593 FIEWJEMDAITFKO-OAHLLOKOSA-N 534.469 4.930 30 40 KJEB C=CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@H](c1cc(OC)c(OC)cc1Br)C(C(=O)OCC)=C(C)N=2 408766531 CQQSDJUITKDAHE-UTWPHBJQSA-N 633.948 4.796 30 40 KJEB C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1ccccc1)C(C(=O)Nc1ccccc1)=C(C)N=2 408813956 FJQZOOMNUZNLIX-HPFVHPJRSA-N 584.495 4.648 30 40 KJEB CCOCCN1C(=O)/C(=C/c2cc(OC)c(OCC(=O)OC)cc2Br)S/C1=N/c1ccccc1 408929998 QQQWFXKSAIFSLA-JFDXAFBFSA-N 549.443 4.650 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(I)c3OCC#N)c(=O)n2[C@H]1c1ccccc1OC(C)C 408936187 HARDDTJQODFOMM-MFUBYVTQSA-N 722.399 4.855 30 40 KJEB COc1cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc(I)c1OC(C)C 409161510 YIUGESPFBJNOCL-BPRICDSQSA-N 621.497 4.793 30 40 KJEB CN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Br)ccc2OCC(N)=O)C2=C1CC(C)(C)CC2=O 409226057 RPMRJBTZDIMIMH-UHFFFAOYSA-N 515.448 4.629 30 40 KJEB COC(=O)[C@H](C)Oc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Br)cc1[N+](=O)[O-] 409305830 OMSJRZSGIIXKCD-LBPRGKRZSA-N 610.259 4.950 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1ccc([N+](=O)[O-])cc1 409307578 UCWQGMOQZHXBGC-UHFFFAOYSA-N 538.314 4.745 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)O)cc1Br 409320247 CKVOGWSGECOVKT-LBPRGKRZSA-N 567.234 4.789 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O 409323622 OQEGPRSZGACBAO-GFCCVEGCSA-N 551.781 4.797 30 40 KJEB Cn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 409355875 FAWSPHOZSIJJOL-MRXNPFEDSA-N 522.700 4.811 30 40 KJEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4Cl)o3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 2677418 JIUVPHQLPYIUPH-BIWBSIMWSA-N 575.042 4.803 30 40 KJEB O=[N+]([O-])c1ccc(-c2ccc(/C=N/Nc3nc(Nc4cccc(Br)c4)nc(N4CCOCC4)n3)o2)cc1 8427513 AOVWIAVWGVFYMS-CVKSISIWSA-N 565.388 4.829 30 40 KJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(O)cc2)cc1 9333928 NTFJKZYSPKBVLZ-HXUWFJFHSA-N 508.552 4.515 30 40 KJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1C 9380144 OOQNHJRBEWJEEP-VWLOTQADSA-N 527.614 4.815 30 40 KJEB COc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2ccccc2Br)c([N+](=O)[O-])c1 12563679 GBQPMONYBOTAEA-LPYMAVHISA-N 505.350 4.613 30 40 KJEB Cn1ccnc1Sc1ccc(/C=N/Nc2c(Cl)c(Cl)nc(C(=O)O)c2Cl)cc1[N+](=O)[O-] 14360096 WKRGJTVPBQTBKC-QPJQQBGISA-N 501.739 4.979 30 40 KJEB CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC)c(C)c2)=C(O)C(=O)N1c1nc(C)c(C(=O)OC)s1 18056969 NGWSDKZWHLOUJC-OAQYLSRUSA-N 522.579 4.737 30 40 KJEB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl 101303937 YWXUNNKGXPQLLF-IJFFIRMUSA-N 584.547 4.731 30 40 KJEB COc1ccc(OC)c(NC(=O)C[C@@H]2S/C(=N/c3ccc(Cl)cc3)N(CCc3ccccn3)C2=O)c1 102961755 SGCHPIOEMLZCBC-SSTAQYRCSA-N 525.030 4.955 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl 112264017 YZDXIWHTNIOVKM-ZDUSSCGKSA-N 535.413 4.901 30 40 KJEB C#CCOc1c(Br)cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1I 408793827 GTPASOHLCLJOED-IBGZPJMESA-N 590.211 4.807 30 40 KJEB C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC 408928101 ZKPQFNMGCGFHMC-LWUPDDLQSA-N 674.582 4.534 30 40 KJEB COc1cc(/C=N\Nc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)cc(I)c1OCc1ccc(C)cc1 409205937 RKTINDVBCUUQIB-MNBJERMJSA-N 651.509 4.820 30 40 KJEB C#CCOc1c(OC)cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1OC 409297071 JROGPRSULKXEGA-UHFFFAOYSA-N 507.468 4.994 30 40 KJEB COC(=O)[C@H](C)Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409320165 PKGQQFOCULDHHB-HNNXBMFYSA-N 557.401 4.937 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409358504 KWEWFCPXUVMQDV-HNNXBMFYSA-N 514.995 4.556 30 40 KJEB C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(C(C)C)cc2)C(C(=O)OCC)=C(CCC)N=3)c2ccccc21 409386778 GIOQVTUBFPDQFO-XXASTYAFSA-N 555.700 4.605 30 40 KJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)c(OCc2cccc(F)c2)c(Br)c1 409408476 XXNLZRBMPUCLBU-HZVDNRATSA-N 503.755 4.962 30 40 KJEB COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1O 648900 BDTVMDWNTPWHRV-PPHZAIPVSA-N 507.583 4.731 30 40 KJEB COc1cccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCCN(C)C)c1OC 9271566 NNGQFFMSHAGOOF-RUZDIDTESA-N 510.631 4.577 30 40 KJEB C=C1C([C@@H](C)[C@H]2CC=C(C)C(=O)O2)=CC[C@@]2(C)[C@@H]3C[C@@H](OC(C)=O)[C@@H]4C(=C[C@@]3(O)C[C@@H]12)C=CC(=O)OC4(C)C 49780464 VPYOIPWGVNGDBV-XVLJLTBWSA-N 536.665 4.914 30 40 KJEB biogenic CC[C@@H](C)NC(=S)N(C)CCc1cc2c(c(OC)c1/C=N/N=C/c1c(CCN(C)C(=S)N[C@H](C)CC)cc3c(c1OC)OCO3)OCO2 79221286 PLEGRERFFPCAOL-XDVRQZAXSA-N 700.928 4.909 30 40 KJEB biogenic COc1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCN(C)C)cc1OC 102524941 SENSPWBXCLAQMO-DFXXOVSGSA-N 530.621 4.575 30 40 KJEB CN1C(=O)N(C)C(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 102647785 ISIALMBAHPPYRC-NRFANRHFSA-N 536.500 4.684 30 40 KJEB COc1cc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC 102863772 VWAWYVOUZOINAE-TXTDGAROSA-N 560.647 4.583 30 40 KJEB COC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccccc3)C2)[C@H]1c1ccc(F)cc1 103009674 PTBJKMYGZGXNBI-NIJXNBFTSA-N 544.554 4.712 30 40 KJEB C=CCN1c2ccc(Cl)cc2C(c2ccccc2)=C(C(=O)NCCOCc2ccccc2)S1(=O)=O 224578596 QPFJCKLTEQXMQA-UHFFFAOYSA-N 509.027 4.768 30 40 KJEB CCOc1cc(/C=C2/SC(=Nc3cccc(I)c3)NC2=O)cc(I)c1O 408748680 GJIQKQRJSYXYLA-OVCLIPMQSA-N 592.196 4.892 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@@H]1c1ccc(C)cc1 408821528 IMVKUJGGHATVPF-NULZLWRNSA-N 549.652 4.557 30 40 KJEB C#CCOc1c(Br)cc(Cl)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OCC)cc1)C(C(=O)OCC)=C(C)N=2 408832769 IYSBAVQPKXFVQJ-IGSWSUAKSA-N 615.933 4.625 30 40 KJEB CCOC(=O)COc1c(Br)cc(/C=C2\SC(=Nc3cc(C)ccc3OC)NC2=O)cc1OCC 408877251 TWYWEQLULVRZCU-NDENLUEZSA-N 549.443 4.998 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(OCC)c(OCC)c2)C1=O 409051577 FBVMFJDFUJEAGF-ZHZULCJRSA-N 501.988 4.999 30 40 KJEB CCOc1cc(OCC)c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Br 409287051 YCFYMZVAJVPXAY-UHFFFAOYSA-N 509.198 4.910 30 40 KJEB COC(=O)COc1ccc(Cl)cc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409308834 ZEYUANFVFRHLEW-UHFFFAOYSA-N 506.784 4.544 30 40 KJEB C=CCc1cc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)OC 409312080 JUBNTAJIQGJQQZ-UHFFFAOYSA-N 542.430 4.673 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OCC)c(Cl)c1 1531269795 KCBMOZNGRAVRQZ-LGJNPRDNSA-N 520.811 4.979 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OC)c(Br)c1 1531303364 FKGVRGGWGPFCCH-BRJLIKDPSA-N 551.235 4.698 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(O)c(OCC)c2)nc1C 3643551 VEKHZCLRNRBBBO-NRFANRHFSA-N 518.547 4.755 30 40 KJEB CCOC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1cccnc1 100161069 VAYXKSDLAIVAHM-STXQHDJLSA-N 585.632 4.757 30 40 KJEB CCOc1cc(/C=C2/C(=O)N(c3ccc(C#N)cc3)N=C2C)c(Br)cc1OCC(=O)OC(C)C 101573593 QXTWAMRHGYPWLQ-KEBDBYFISA-N 526.387 4.856 30 40 KJEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc([N+](=O)[O-])c1 102863232 GIXKJVPUYRJSHT-WGGXKBPPSA-N 571.630 4.626 30 40 KJEB COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3C)C(=O)C(=O)N2Cc2cccnc2)c1 102878419 WLLBXDCCJZRLQI-CZNAVJSXSA-N 502.567 4.816 30 40 KJEB CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)c1 102884452 HPYPJSXQYCZYNA-HGZLRSGXSA-N 515.610 4.897 30 40 KJEB O=C1C=C(Nc2ccccc2C(=O)CC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)c2ccccc2C1=O 102938844 ZLIKMIMZJKADTK-UHFFFAOYSA-N 507.329 4.992 30 40 KJEB C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccc(C)cc4)cc3)C2=O)cc1Cl 408827276 CPPKZSYRODYQSY-HZHRSRAPSA-N 500.938 4.906 30 40 KJEB C=CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1Br 408909597 HIWRSCNREULWIL-AUWJEWJLSA-N 524.140 4.582 30 40 KJEB CCN1C(=O)S/C(=C/c2cc(I)c(OCc3ccccc3C#N)c(OC)c2)C1=O 409100604 QOHNFSJEEGHETL-VCHYOVAHSA-N 520.348 4.807 30 40 KJEB COC(=O)COc1c(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cccc1OC 409278983 HIBDIHAPRKKOCU-UHFFFAOYSA-N 529.593 4.947 30 40 KJEB 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]1c1cc2ccccc2nc1O 524731830 MANUADSXLGMEAA-XGQYCRAXSA-N 591.016 4.622 30 40 KJEB biogenic C[C@H](Oc1c(Cl)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-])C(=O)O 1531215947 DWBZRTPGFMPKMR-FMZGJFEVSA-N 551.781 4.752 30 40 KJEB O=C(C1=C[C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 9165701 NXADPDOIJIXCOX-ASDGIDEWSA-N 508.961 4.718 30 40 KJEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(Cl)c(Cl)c2)s1 9425115 CDHXRDZXESLFIC-GOSISDBHSA-N 504.351 4.707 30 40 KJEB C=CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl 14134204 MQSBACJLOSHUCO-INIZCTEOSA-N 518.470 4.713 30 40 KJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(Br)cc1 20134468 XRPCSOXCVBUIPW-JOCHJYFZSA-N 501.421 4.768 30 40 KJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccc(Br)c3)ccc2O1 95346155 ZNHFPFSHGUGQBQ-HJPURHCSSA-N 522.399 4.638 30 40 KJEB Cc1ccc(S(=O)(=O)/N=C2\S[C@@H](CC(=O)Nc3ccc(Cl)cc3)C(=O)N2c2ccccc2)cc1 100918739 BJZYWGUZJBBBPT-AQTDBHCXSA-N 514.028 4.871 30 40 KJEB CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@@H](CC(N)=O)C(=O)O)C2=O)cc1OCC 101015279 OQJDDWYUSIFTEO-RUAFXOIQSA-N 522.689 4.743 30 40 KJEB CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCOC)ccc1OCCC(C)C 102895978 LIIIECGETBKSAB-ZLYDLHQSSA-N 523.626 4.902 30 40 KJEB COc1ccc(NS(=O)(=O)c2cccc(C(=O)/N=C3\N=C4C=CC(Cl)=CN4Cc4ccccc43)c2)cc1 102944278 UANBLFJAIZUECW-BXVZCJGGSA-N 533.009 4.947 30 40 KJEB CN(C)S(=O)(=O)c1cccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3)C(=O)N2[C@@H]2CCCc3ccccc32)c1 102962549 VLKJAHFSFYQGPA-NZJKQZTOSA-N 562.717 4.975 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(OC)c1OCc1ccc2c(c1)OCO2 103853024 YQNYRSYTCJSSHS-UDWIEESQSA-N 546.576 4.702 30 40 KJEB C[n+]1c(-c2ccc(/C=N\Nc3nccc(N/N=C/c4ccc(-c5cn6ccccc6[n+]5C)cc4)n3)cc2)cn2ccccc21 104242526 BENLPZDVYYNNSX-NWSQFBHNSA-N 578.684 4.857 30 40 KJEB N=C(N/N=C\c1cc(Br)cc(Br)c1O)N/N=C/c1cc(Br)cc(Br)c1O 150391625 DRBLGJQRNJNLDI-LWKKFVLGSA-N 612.902 4.630 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccc(C#N)cc4)c3)c(=O)n2[C@H]1c1ccccc1Cl 408824220 GJHOXYPWPJNENC-FUFNRSNVSA-N 570.070 4.902 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cn(Cc2ccccc2Cl)c2ccccc12 408950552 MHQHDTBPOLDRFX-CBSHNWSOSA-N 632.117 4.864 30 40 KJEB COc1cc(OC)c(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1Br 409089286 ZTMOJXWTVWCJTI-DSTAISPBSA-N 517.379 4.692 30 40 KJEB CC(=O)Oc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Br 409282212 OBVDAZFGIAAMPZ-UHFFFAOYSA-N 513.573 4.691 30 40 KJEB Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccc(Cl)cc4Cl)n(CCCOC(C)C)c3nc12 2424544 VELAPHLEWCLRPS-UQRQXUALSA-N 524.408 4.692 30 40 KJEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H](CC4)[C@H]3C2=O)cc(Br)c1OCc1ccccc1 9194320 DLAWPEOAYPBPOL-FZXLDSQKSA-N 509.400 4.958 30 40 KJEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1I 98045915 ACAGFMLYNHPTCH-AHQATDLNSA-N 676.532 4.561 30 40 KJEB O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@@H](c2cccnc2)/C1=C(\O)c1ccc(F)cc1 102608535 MCKFVEGLOPDIMO-NHFXJNLRSA-N 504.568 4.991 30 40 KJEB COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OCC#N)c(Br)c4)c(=O)n32)c1 408771968 LYYZMCJTTFQRCV-BIWBSIMWSA-N 615.509 4.547 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCc5ccc([N+](=O)[O-])cc5)c(OC)c4)c(=O)n32)cc1 408854801 BOJZJIXVVBOIPX-WOSHRIRTSA-N 641.702 4.859 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2ccc3ccccc3c2)c1C 408947983 JZRDBAFBZVXBFP-FCBIFXJOSA-N 611.699 4.768 30 40 KJEB COCCN1C2=C(C(=O)CCC2)C(c2cc(Br)cc(Br)c2O)C2=C1CCCC2=O 409036510 RNEFRGQFZXNWJM-UHFFFAOYSA-N 525.237 4.977 30 40 KJEB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)ccc1OCc1ccccc1C#N 409205828 KKRCISKUDAVWDS-QRQIAZFYSA-N 584.654 4.657 30 40 KJEB COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c(Br)cc1OCC(=O)O 409285995 PIDRWXNIORNNDR-UHFFFAOYSA-N 578.375 4.935 30 40 KJEB COC(=O)COc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409304004 IVHDYECCQRJUII-UHFFFAOYSA-N 577.347 4.914 30 40 KJEB COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)O 409305620 NYNGWXCLYPFTRB-UHFFFAOYSA-N 503.898 4.817 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1c(C)cc(Br)cc1C 409350069 SKZWAZHVEMVWPZ-UHFFFAOYSA-N 544.475 4.513 30 40 KJEB Cc1ccccc1NC(=O)COc1c(Br)cc(Cl)cc1C=Nn1c(O)nc2ccccc2c1=O 409355185 BVRJMKMSMVMFCO-UHFFFAOYSA-N 541.789 4.726 30 40 KJEB Cc1cccc(COc2c(C=Nn3c(O)nc4ccccc4c3=O)cc(Br)cc2[N+](=O)[O-])c1 409355930 FTTJGJYAAFDNHI-UHFFFAOYSA-N 509.316 4.542 30 40 KJEB COC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(F)cc1 1423035 LWZZVZKWLHTMEE-SKBVVQJISA-N 556.590 4.581 30 40 KJEB COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCc1ccccc1 8383709 NPTKXVMXWVLLJR-UGDMGKLASA-N 584.669 4.508 30 40 KJEB COc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N/Nc4ccc([N+](=O)[O-])cc4OC)C3=O)n2)cc1 8398101 UJVSVVUOFLGLMO-OLFWJLLRSA-N 528.550 4.955 30 40 KJEB COC(=O)C(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1C1CCCC1)=C1Nc2ccccc2N1 12577719 GUMULWNWCFWLFZ-UHFFFAOYSA-N 511.003 4.748 30 40 KJEB COc1ccc(C/N=C2\S[C@H](C(=O)Nc3ccc(F)cc3)CC(=O)N2Cc2ccc(OC)cc2)cc1 15320299 SRPOFZAYZWHRGS-HZVWYJMBSA-N 507.587 4.872 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1OCC 20395361 QUOXISUNUMBXHQ-WINIVTDRSA-N 520.626 4.504 30 40 KJEB COC(=O)c1ccc(N2C(=O)C[C@H](S/C(=N\c3ccc(Cl)cc3)NCc3ccccc3)C2=O)cc1 85901866 NGIOKXMHOZFYMR-QFIPXVFZSA-N 507.999 4.969 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(O)c(OCC)c2)nc1C 97955689 WQNYLOXAULRVGO-QFIPXVFZSA-N 552.605 4.832 30 40 KJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2cccc(Cl)c2)nc1C 97955776 FKTLDHBVVRCUKA-FKIZINRSSA-N 524.982 4.998 30 40 KJEB C=CCn1c(CCCN2C(=O)c3cccc4cccc(c34)C2=O)nnc1SCc1ccc(C(=O)OC)cc1 100976112 XNLYVVGLMPCCMZ-UHFFFAOYSA-N 526.618 4.925 30 40 KJEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)C)cc2)c1C 102878129 JDQOQXXWFZEISC-QKJBWNOYSA-N 501.583 4.949 30 40 KJEB CC[C@H]1CCCCN1c1ccc([N+](=O)[O-])cc1/C=N/Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC[C@H](C(=O)N(CC)CC)C1 163464315 YVDYIHAHOFDTOE-QCBZFDABSA-N 643.767 4.987 30 40 KJEB O=S(=O)(N/N=C/c1cn(Cc2ccc(F)cc2)c2ccccc12)c1ccc(I)cc1 408813056 DMHIPNAKWOULBK-DHRITJCHSA-N 533.366 4.746 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(OCC)c(OC)cc2Br)C1=O 409053339 OQKLQNBPTRSZMY-UNOMPAQXSA-N 532.412 4.718 30 40 KJEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC 409079023 KGQNXMQDPPMFKN-KMBIYUNPSA-N 613.530 4.533 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)c([N+](=O)[O-])c1 409332628 HMXQSTHTYWAFFW-UHFFFAOYSA-N 553.329 4.997 30 40 KJEB CCOC(=O)COc1c(Br)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 1531383012 UZXBCMXNTLTNOV-RWPZCVJISA-N 536.382 4.659 30 40 KJEB CCCN1C(=O)/C(=C\c2cc(Br)c(OCC(=O)O)c(OC)c2)S/C1=N/c1ccccc1 8451864 YZCZBHSNCHWDAB-XNJQSHTLSA-N 505.390 4.935 30 40 KJEB O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 8892348 SLZTZCUWMYHRFM-FQEVSTJZSA-N 517.332 4.581 30 40 KJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(C)c1 19892732 KAPFFIGKABQADT-DFHRPNOPSA-N 505.611 4.954 30 40 KJEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1 19997221 LZVITOWNRWSVEP-OAQYLSRUSA-N 509.817 4.947 30 40 KJEB CCOc1cc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CCCOC(C)C)cc(OCC)c1OCC 97965080 DRQRDZZJUNSUPW-OZMGXUMRSA-N 587.677 4.582 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br 97971055 UJXYBOIIQXPZRK-LRAMOIDDSA-N 634.508 4.710 30 40 KJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCC)c(OC)c2)cc1C 102860853 SPSPELDTZLNZGY-CJJGVWJISA-N 510.631 4.565 30 40 KJEB 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CCOc1cc(/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 409144479 YRIAWMSYZMSXPW-BQWXXOBCSA-N 601.397 4.708 30 40 KJEB C#CCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1I 409159679 WFDJYVARLNMSRI-WQRHYEAKSA-N 658.255 4.891 30 40 KJEB C#CCOc1c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc(Br)cc1OC 409174769 OSCRUOJEKUTPCK-VCHYOVAHSA-N 580.254 4.907 30 40 KJEB CCOC(=O)COc1c(OC)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c(Br)c1Cl 409303366 GVLDHZNDEFBLOV-UHFFFAOYSA-N 601.679 4.970 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1OC 409321029 RJYVGPPQJHMVDJ-UHFFFAOYSA-N 509.198 4.773 30 40 KJEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2cccc(Br)c2)s1 9510462 GAWGLNABZPUJTC-NSPYISDASA-N 512.385 4.715 30 40 KJEB 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(Br)cc3)N2C=C1)c1ccccc1 101064565 HCCOQHFZWAOTQM-LHIMOPHOSA-N 597.421 4.556 30 40 KJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@H]1c1ccc(OC(C)C)cc1 102510063 GIUUQFPHAAKALR-ZHHPLPSFSA-N 515.448 5.000 30 40 KJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1cc(OC)c(OC)c(OC)c1 102880872 ADHKSYDFSXFELX-ONQGDUAMSA-N 547.604 4.668 30 40 KJEB CCOc1ccccc1/N=C1/S[C@@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)C(=O)N1[C@@H](C)COC 102961475 SXQSFSNOCPNNBW-IVKNYRDCSA-N 520.995 4.642 30 40 KJEB C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCOCC3)c(S(=O)(=O)Nc3ccccc3OC)c2)c1 150438643 FSXNCLUMMDFWGU-UHFFFAOYSA-N 692.816 4.975 30 40 KJEB C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](CC(=O)O)[C@H]5CCOC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@@]21C 253533697 QDZHOVYHXGERTQ-ZIDXYAECSA-N 568.755 4.851 30 40 KJEB biogenic C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(-c5ccc(Cl)c(C(=O)O)c5)o4)c(=O)n32)cc1 408854727 BVBSHEZLNIDJFE-BIWBSIMWSA-N 605.068 4.975 30 40 KJEB 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(I)c1 408945520 HROJZEDWCMKHIC-IVHJRGKWSA-N 851.436 4.867 30 40 KJEB 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 409033691 OUMVRQRBEDVTQW-MFCBUNOESA-N 674.557 4.764 30 40 KJEB C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1 409095565 BMGHZPPSNWLSEU-SITPEIFSSA-N 526.567 4.899 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc(OCC)c1OCC 409126760 FYVLMBNICBZTGH-PXLXIMEGSA-N 522.598 4.672 30 40 KJEB COc1cc(C=Nn2c(C(C)C)nc3ccccc3c2=O)ccc1OC(=O)/C=C/c1cccc([N+](=O)[O-])c1 409136322 SJTOMBVJWNVXPR-JCHBSNHJSA-N 512.522 4.938 30 40 KJEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)cc1OC 409177426 AKORBGXFSHXLDX-VXLYETTFSA-N 596.830 4.949 30 40 KJEB CCOC(=O)COc1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409289897 IVMZEUUFHIKDPY-UHFFFAOYSA-N 542.504 4.551 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCC(=O)OC(C)C 409317423 QLPIKMKMSNMLHN-UHFFFAOYSA-N 550.837 4.986 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC)c(Cl)c1 409320342 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CDUHJKIVFVKBQE-SANMLTNESA-N 518.610 4.865 30 40 KJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OCCOc3ccccc3C)cc2)o1 20229037 CUGUBUSFIUDTPM-MHZLTWQESA-N 518.610 4.884 30 40 KJEB COc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2OC)C3)cc1OC 33784007 XQFXPUXDFPXSAK-HNMNOHOESA-N 533.621 4.796 30 40 KJEB C=CCN1C(=O)NC(=O)/C(=C/c2cc(Br)c(OCc3ccccc3F)c(Br)c2)C1=O 53275965 OSMBYEYPUVLOPW-ZSOIEALJSA-N 538.167 4.578 30 40 KJEB O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 101311800 RXNUSZKHJWVMDV-WYODYAEOSA-N 536.519 4.958 30 40 KJEB Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C2/C(=O)Nc3ccc(Br)cc32)c(C)c1 102980437 GFDOKUSVFMSOKF-UHFFFAOYSA-N 544.387 4.543 30 40 KJEB COc1ccc([C@]2(CCNC(=O)CCC(=O)OCC(=O)[C@@]3(O)CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@@]43C)C[C@@H](C)N(C)C[C@@H]2C)cc1 253498736 OMUYNHPTGXLOKQ-MXHMOMLGSA-N 720.948 4.926 30 40 KJEB biogenic Cc1ccc(S(=O)(=O)Oc2ccc(Br)cc2/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 408752531 BJHOYFPYSOOIQA-WSDLNYQXSA-N 535.332 4.788 30 40 KJEB O=C1NC(=Nc2ccccc2I)S/C1=C/c1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 408752982 MTVPXWKIUULBMZ-DEDYPNTBSA-N 607.407 4.859 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4C#N)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1 408800623 QFOZDJCNRJMWCX-OBDCIHEFSA-N 597.668 4.787 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)cc(I)c1OCc1ccccc1 408955234 QCTROHIETVSAEA-RWXKJANBSA-N 826.426 4.995 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(Br)c(O)c(OCC)c2)C1=O 409053297 OBUPPYNFBMAJOE-PDGQHHTCSA-N 532.412 4.723 30 40 KJEB COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4c(OCC#N)ccc5ccccc45)c(=O)n32)cc1 409091235 RWYJIUSHMHJFGY-GJKZIJEQSA-N 586.673 4.938 30 40 KJEB C=CCc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(=O)OC 409281411 MGPRHNLAHXIQTH-UHFFFAOYSA-N 542.430 4.844 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1C 409294685 BEWGSVSQTWLCIB-UHFFFAOYSA-N 564.396 4.838 30 40 KJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(N(C)C)cc3O[C@@H](C)C(=O)O)cc12 409296169 HIWONKJWDCBQDH-KRWDZBQOSA-N 526.549 4.618 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1 409302266 CNFRQEXYIRHMQO-UHFFFAOYSA-N 550.369 4.529 30 40 KJEB CCOC(=O)[C@H](C)Oc1cc(N(C)C)ccc1C=Nn1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 409327209 RHHVAEPUZGWHPO-SJORKVTESA-N 543.462 4.951 30 40 KJEB CCCCCn1/c(=N\C(=O)c2cc(OCC)c(OCC)c(OCC)c2)c(C#N)cc2c(=O)n3ccccc3nc21 2423737 NZFBGACNDJUKTE-KGGMANCPSA-N 543.624 4.648 30 40 KJEB COC(=O)c1ccc(N/N=C2\C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccc([N+](=O)[O-])cc2)cc1 4179631 FFEYTRWJSJDOBX-FAJYDZGRSA-N 526.534 4.724 30 40 KJEB COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1OC 8440110 IWYVGFIQOUCMCP-JOCHJYFZSA-N 532.387 4.690 30 40 KJEB O=C(/C=C/c1ccc2c(c1)OCO2)C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21 8920992 LCPHEORUANSANF-MDRWGITRSA-N 506.352 4.585 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@H]3c3cccc([N+](=O)[O-])c3)c2c1 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C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1[C@@H](C)NC(=O)c1ccccc1 409356057 DTZCNZYNVCZIOB-MRXNPFEDSA-N 514.449 4.757 30 40 KJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(OC)cc2)cc1 8858570 MBPUAMKTBSWYKW-NRFANRHFSA-N 522.579 4.818 30 40 KJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(Cl)c2)[C@@H]1c1cc(OC)ccc1OC 9236663 CDVLWVNABWNPIT-NXLSWJSLSA-N 517.022 4.519 30 40 KJEB N#C[C@H](C(=O)NCc1ccc2c(c1)OCO2)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 12311657 UZBSRGUPVDNRLT-DEOSSOPVSA-N 519.605 4.741 30 40 KJEB COc1ccc([C@@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1O 100600127 IKKGFBSXJMHFKN-ONOMSOESSA-N 551.636 4.748 30 40 KJEB C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)c(Br)c1 101273586 BOUFCKNCAMMFMT-HSZRJFAPSA-N 523.387 4.668 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@H]2c2cccc(OC)c2OC)nc1C 102523994 UQUAHUIDPLHGNW-JBCNATCCSA-N 552.605 4.589 30 40 KJEB 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4.808 30 40 KJEB CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2CCc2ccc(F)cc2)cc1 100142455 CZQJSQGPOQJXOZ-NKPIAXQISA-N 563.607 4.904 30 40 KJEB N#C/C(C(=O)NCc1ccccc1)=c1/s/c(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)c(=O)n1-c1ccccc1 100925578 VTEYLVKTSTVZFX-RDXJAXKBSA-N 571.580 4.997 30 40 KJEB COc1ccc(CN2CN=C3N(C2)C(=S)[C@@]2(C#N)CN(Cc4ccc(OC)cc4)C[C@@]3(C#N)C23CCCCC3)cc1 102809406 NWWLEBCBYMQMEF-FIRIVFDPSA-N 568.747 4.962 30 40 KJEB CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c(Br)cc1OCc1ccccc1C#N 103844053 VJDNTAGHFQPHKC-AWQFTUOYSA-N 590.386 4.694 30 40 KJEB C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 110271543 IUJVOIAHSJYBDO-MRXNPFEDSA-N 536.683 4.506 30 40 KJEB COC(=O)[C@H](Cc1ccc(O)c(O)c1)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 118918723 VOSGUYKLNFVTOE-UUMSTVJOSA-N 581.706 4.522 30 40 KJEB 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C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)c(OCC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1OCC 409092593 VPQNZYVRJKPEEX-JBDHCHCMSA-N 657.583 4.932 30 40 KJEB 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(Cl)cc3[N+](=O)[O-])C(=O)[C@H]12 409141753 BOGNYOPTBNGYNU-ZLQHWKSESA-N 619.033 4.592 30 40 KJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCc1ccc(F)cc1 409281030 LPVNBLCJLXSAIE-UHFFFAOYSA-N 541.333 4.985 30 40 KJEB COC(=O)[C@@H](C)Oc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1I 1531134552 MIZOBWBZLRGPHA-HXGLEVQOSA-N 612.262 4.884 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccc(S(=O)(=O)NC(C)=O)cc2)o1 1531256539 LDIGAAOBBCOIFK-FYDYWCEBSA-N 571.453 4.640 30 40 KJEB COc1cc([C@@H](CC(=O)NCC#N)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc(OC)c1OC 1547138786 GUXUQABZUVLHFP-WMZHIEFXSA-N 594.661 4.767 30 40 KJEB biogenic CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(F)cc3)N(Cc3ccc4c(c3)OCO4)C2=O)cc1 1443260 GILUMKRTCVOUBA-XMWFGAJLSA-N 549.580 4.892 30 40 KJEB NC(=O)/C(=N\Nc1c(Br)cc(Br)cc1Br)c1nc2ccccc2s1 4292515 RNZWDLTVVJAKLT-LPYMAVHISA-N 533.043 4.885 30 40 KJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OCC)c(OCC)c2)cc1 8984739 QUMSDWUAQKDRSK-AREMUKBSSA-N 519.598 4.748 30 40 KJEB CCOc1cc(/C=C2\S/C(=N/C)N(C)C2=O)c(Br)cc1OCc1cccc([N+](=O)[O-])c1 59104750 ZDPZHPSFOWEQBI-QPGSGLTOSA-N 506.378 4.867 30 40 KJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(CC)CC)cc1OCC 97970517 DQTYKQJJCAEBJU-MUUNZHRXSA-N 552.668 4.956 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2cc(OC)ccc2OC)nc1C 102872308 WIZOBRYFDJZNLL-MOBKVPTQSA-N 552.605 4.589 30 40 KJEB CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)c1 102884449 HPYPJSXQYCZYNA-MNEKTFPPSA-N 515.610 4.897 30 40 KJEB CCOc1ccc(Oc2c(/C=N\Nc3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])c(C)nn2-c2ccccc2)cc1 102983696 PIJQLWAVRIKTTA-COEJQBHMSA-N 606.661 4.747 30 40 KJEB C#CCOc1ccc(Br)cc1/C=C1/C(=O)NC(=O)N(c2cc(C(F)(F)F)ccc2Cl)C1=O 408826196 KXKOVKOOVWSDQL-ZROIWOOFSA-N 527.680 4.800 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(C#N)cc4)cc3)c(=O)n2[C@@H]1c1ccc(C)cc1 408828433 DYJNCWUFVAVPOM-USDTVRPUSA-N 549.652 4.557 30 40 KJEB C#CCN1C(=O)S/C(=C/c2cc(I)c(OCc3cccc([N+](=O)[O-])c3)c(OCC)c2)C1=O 409058750 SVFAQIDCQUNPFM-XDHOZWIPSA-N 564.357 4.847 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc(OC)c1OS(=O)(=O)c1ccccc1 409148354 PJVKKKRHPXLKAS-KOEQRZSOSA-N 620.680 4.651 30 40 KJEB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)ccc1OCc1ccccc1C#N 409151037 FUILRXHJLQDDEP-RPPGKUMJSA-N 557.584 4.940 30 40 KJEB CCOc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(=O)N1CCOCC1 1531205425 WVAHRVZXEIICRI-MNDYBZJGSA-N 650.368 4.738 30 40 KJEB CCOC(=O)COc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Br)cc1[N+](=O)[O-] 1531209822 GWXZJWGIASQOJN-RAWMCFOBSA-N 610.259 4.951 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OC)c([N+](=O)[O-])c1 1531282063 HZDODKGVWCNQGH-LSHDLFTRSA-N 524.169 4.673 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc(OC)c1OC 1531292527 RJYVGPPQJHMVDJ-FOKLQQMPSA-N 509.198 4.773 30 40 KJEB COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1 1431237 DGLIFEVXUAOZRS-IVCQMTBJSA-N 522.554 4.631 30 40 KJEB N#CCCN(CCC#N)c1ccc(/C=C2/N=C(c3cc([N+](=O)[O-])ccc3Cl)N(S(=O)(=O)c3ccccc3)C2=O)cc1 1628508 QWKSIPIXHVKNIR-NLRVBDNBSA-N 589.033 4.901 30 40 KJEB Cc1ccccc1OCCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN(C)C)cc1 9333753 RJDQWDVGUQZGQS-CZNAVJSXSA-N 520.651 4.888 30 40 KJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(F)c2)[C@H]1c1cc(OC)ccc1OC 20308677 OPCXPANRSBREJL-AREMUKBSSA-N 528.621 4.940 30 40 KJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1OCC 20328199 NGHRUMOAVWRHSV-WINIVTDRSA-N 522.642 4.728 30 40 KJEB CCOC(=O)c1c(-c2ccc(OC)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)c1-c1ccccc1 82178572 JFVOFTLGWNTAFL-VACWBXBNSA-N 720.753 4.864 30 40 KJEB N#Cc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21 100184225 DIXSIRDEHZJBTL-SKGAXEKPSA-N 534.207 4.968 30 40 KJEB Cc1[nH]c2ccc(Br)cc2c1CC/N=C(/c1ccc(Cl)cc1)C1C(=O)N(C)C(=O)N(C)C1=O 101381434 SENMGFVFSBGSGB-MEFGMAGPSA-N 529.822 4.591 30 40 KJEB CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1OCC 102680962 KVISEMGIMVQSJV-LODGOHBISA-N 536.669 4.961 30 40 KJEB Cc1cc(Br)ccc1/N=C1\NC(=O)/C(=C/c2cc(Br)c(N3CCOCC3)o2)S1 103868647 SEFKKCSEUKHQTN-YBEGLDIGSA-N 527.238 4.841 30 40 KJEB CC(C)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 245318908 XGAFBAQJDBRSKW-LUISUNMPSA-N 557.738 4.547 30 40 KJEB CCOc1cc(/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 250410686 VEGLLGPJUCJOSL-KTBDAMRVSA-N 568.411 4.656 30 40 KJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1cccc(Br)c1 408702962 WUDRJEBLTBGGDO-FQEVSTJZSA-N 503.349 4.751 30 40 KJEB Cc1ccc(S(=O)(=O)N/N=C/c2cc(C)n(-c3ccc(I)c(C)c3)c2C)cc1 408780331 XMGSZOHIVUAVJI-YDZHTSKRSA-N 507.397 4.628 30 40 KJEB Cc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 408917238 PPOLRAXZNLOKPJ-NDENLUEZSA-N 504.612 4.877 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cn(Cc2ccc(Br)cc2)c2ccccc12 408958326 VSRCRKJSXUTIMV-CBSHNWSOSA-N 676.568 4.973 30 40 KJEB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3c(C)n(Cc4ccc(C#N)cc4)c4ccccc34)c2=O)=N1 409050442 VROPRYXJENAGQW-MRWVFDTMSA-N 572.690 4.981 30 40 KJEB CCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)O 409294175 AAYOOCJSHPFRQX-UHFFFAOYSA-N 556.453 4.735 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1ccc([N+](=O)[O-])cc1 409295923 RZIGVRQBVUOBAI-UHFFFAOYSA-N 538.314 4.745 30 40 KJEB COc1cc(Br)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1OCC(=O)O 409302902 HBCDAYOBOFMMFQ-UHFFFAOYSA-N 567.234 4.573 30 40 KJEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OCC)c(OCC(N)=O)c([N+](=O)[O-])c2)cc1C(C)C 409307473 SOHJUJXOHIJBCS-UHFFFAOYSA-N 587.633 4.947 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)c(Br)c1 409321186 DXGSEBFDKQNKSA-UHFFFAOYSA-N 537.208 4.610 30 40 KJEB O=c1c2ccccc2nc(O)n1N=Cc1cc(I)c(OCc2ccccc2F)c(I)c1 409364217 WBSKWRBQGBTRNG-UHFFFAOYSA-N 641.178 4.912 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(OC)c1O[C@H](C)C(=O)OC 1531231664 NNZLJRYVCHXPSV-HWDKICEFSA-N 550.837 4.986 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC)c(I)c1 1531291657 WWOZIUYJPLTOPS-FSJBWODESA-N 540.199 4.997 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O 1531337097 JWSZYLITTNBYGT-BTQGWNRHSA-N 596.232 4.906 30 40 KJEB CCOC(=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 649773 AFXDJVUUQKGNFI-WTYVLRPYSA-N 535.593 4.562 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 9373779 NDVCEQPTDJKYRN-NRFANRHFSA-N 522.579 4.737 30 40 KJEB COC(=O)COc1cc(Cl)c([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc1OC 16194876 OXRMOFVZOIBHJR-VWLOTQADSA-N 523.010 4.713 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@@H]2c2ccccc2OC)nc1C 97956884 CCFPIFNTHFQOJF-QFIPXVFZSA-N 534.590 4.903 30 40 KJEB CCN(CC)S(=O)(=O)c1cccc(N2C(=O)/C(=C/Nc3sc4c(c3C#N)CCC4)c3ccccc3C2=O)c1 97980555 PHQZOEVYDFNYNB-JJIBRWJFSA-N 546.674 4.779 30 40 KJEB C=CCOc1c(Br)cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OC 100940120 PUSYSAGYYFZTPP-FRYIGISESA-N 503.374 4.955 30 40 KJEB Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc([N+](=O)[O-])c1 102169183 UEZAQKSBBFPOIT-IUKMQXEJSA-N 501.539 4.955 30 40 KJEB Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)cc2)cc1 102514416 LLLHYQMYSVBQQX-ONQGDUAMSA-N 500.595 4.653 30 40 KJEB COc1ccccc1[C@H]1[C@@]2(C#N)CN(Cc3ccccc3)C[C@@]1(C#N)C1=NCN(Cc3ccccc3)CN1C2=S 103519031 NFNRNUSQPKPDLJ-DOTMXCTOSA-N 546.700 4.787 30 40 KJEB COc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccc(N2C(=O)C[C@@H](SC(=S)N3CCCCC3)C2=O)cc1 113562169 YFDPBPBLMLAXIE-QXJBOHEXSA-N 554.690 4.744 30 40 KJEB Cc1ccc(S(=O)(=O)N/N=C/c2cc(Br)c(OS(=O)(=O)c3ccc(C)cc3)c(Br)c2)cc1 408763840 PEOOBVJVPVAFLW-ZMOGYAJESA-N 602.326 4.909 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCc2cccc(F)c2)c(OC)c1 408944638 GWKPQZGAHBTDNH-DEESYGRUSA-N 657.095 4.587 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)c(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(OCC)c1 408945326 HKBKKSRPPOWZDJ-BSIOPWIUSA-N 773.550 4.977 30 40 KJEB CCOC(=O)c1ccc(COc2ccc(/C=N\N[C@H](O)COc3ccc([C@@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)cc2Br)cc1 408947302 IYPPQOVFJHHUAI-WWZSTUTESA-N 725.593 4.725 30 40 KJEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(OC)c1OCc1ccccc1 409024708 UZMCPYDUMJKDIR-PCLIKHOPSA-N 511.578 4.843 30 40 KJEB C=CCc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC#N 409287548 WMNRUQGJNWANNI-UHFFFAOYSA-N 509.404 4.978 30 40 KJEB C=CCOc1cc(Br)c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC 409293321 KCFBCJUACAQOHI-UHFFFAOYSA-N 521.209 4.940 30 40 KJEB COC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409303606 HNKMUCIEXMKDOH-OAHLLOKOSA-N 570.480 4.822 30 40 KJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(=O)N2CCOCC2)c(I)c1 409304775 KYWUQDQPDARSKL-UHFFFAOYSA-N 779.211 4.786 30 40 KJEB CCOC(=O)COc1ccc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OCC 409320737 COTRXUBHPWVHMT-INIZCTEOSA-N 530.419 4.895 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409354186 ZSJUBGKPPPCZDW-HNNXBMFYSA-N 514.995 4.556 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409366994 ZKEPUYHLJVHODV-MRXNPFEDSA-N 500.024 4.656 30 40 KJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1OCc1ccc(C(=O)O)cc1 409407752 OBTIPVMQCWZUFW-CPLUKWAASA-N 573.827 4.919 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(O[C@@H](C)C(=O)OC)c(OC)c1 1531170438 ZEIJIIZXPIPLAW-UQJRAWQTSA-N 581.261 4.705 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(OC)cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531303402 SMYMBIJLJIUMPJ-GAXZWJJOSA-N 575.416 4.802 30 40 KJEB CN(C)c1cc(N/N=C/c2cn(CCOc3ccc(Br)cc3)c3ccccc23)nc(N(C)C)n1 8407807 GNSGEQGPKBNQAS-JVWAILMASA-N 522.451 4.851 30 40 KJEB C=CCOC(=O)C1=C(NCCc2ccccc2)C[C@@](C)(O)[C@@H](C(=O)OCC=C)[C@@H]1c1ccc(Cl)cc1 22172706 DXMXJJFFACEERK-PIRIWWGTSA-N 510.030 4.739 30 40 KJEB COc1cc(/C=N/Nc2nc(Cl)c(Cl)cc2Cl)ccc1OCC(=O)N1C[C@H](C)O[C@H](C)C1 25422861 ZVSHFQAOKNLIOC-WQPBVLBJSA-N 501.798 4.511 30 40 KJEB N#C/C(C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)=c1\s/c(=C/c2ccc(Cl)cc2)c(=O)n1-c1ccccc1 29501287 OBALUIWKPUGEFW-INHZKVBXSA-N 617.174 4.989 30 40 KJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)c(F)c2)[C@@H]1c1cc(OC)ccc1OC 102612788 PTCLPRYMAZKNOX-CZNAVJSXSA-N 528.621 4.784 30 40 KJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 102927751 YGTHTPHVNCERKW-NXLSWJSLSA-N 562.600 4.966 30 40 KJEB COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCOC(C)C)c1 408702513 GEIDHINFFIKBSI-QFIPXVFZSA-N 518.404 4.860 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCc5ccccc5)c(OC)c4)c(=O)n32)cc1 408854703 BLBHTPWYTJKTSF-ITNAUSPISA-N 596.705 4.951 30 40 KJEB C=CCc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc(OC)c1OCc1ccccc1 408917835 BTXDQKQYLFOLST-HAHDFKILSA-N 502.567 4.973 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)cc(I)c1OCc1ccccc1C#N 408950606 MJIMQRYUDYAKRN-IVHJRGKWSA-N 851.436 4.867 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc(Br)cc2)c(OC)c1 408958897 XHCCCBBPTSQVKQ-MCOUPYJHSA-N 683.556 4.557 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)c(Br)c3)c(=O)n2[C@H]1c1ccccc1 408989656 UVWVLCIAAXQJDA-HCWVEKLQSA-N 600.494 4.600 30 40 KJEB CCOc1cc(/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 409042205 BVKJYISCRVFXFX-OHJUYWFPSA-N 566.408 4.722 30 40 KJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc(Br)cc2)c(Br)c1 409049428 QVLVFOPLDRRQPY-APUHAEHTSA-N 530.216 4.932 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1OCC(=O)O 409302804 KSFRCQTZXYRSJI-LBPRGKRZSA-N 567.234 4.789 30 40 KJEB O=C(COc1c(Br)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-])N1CCOCC1 409322812 XYZYFHLBVJYDMQ-UHFFFAOYSA-N 677.350 4.997 30 40 KJEB N#Cc1ccccc1COc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br 409406937 RTAGHKFSRGQQAF-LATRNWQMSA-N 510.775 4.694 30 40 KJEB CCOC(=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 649777 AFXDJVUUQKGNFI-NGOKVRLYSA-N 535.593 4.562 30 40 KJEB COc1ccc(CCNC(=O)CSc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)c2C#N)cc1OC 663840 FVTVISNLIVTRMW-UHFFFAOYSA-N 545.539 4.836 30 40 KJEB O=c1[nH]c(=O)n(-c2ccc(F)cc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1cccc(Cl)c1)N2 1790891 XMJHCYUFLUFOBC-UHFFFAOYSA-N 506.765 4.511 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cc(OC)c(OC)c(OC)c2)nc1C 3643557 NOWGFCJDPYZNGW-OAQYLSRUSA-N 548.573 4.676 30 40 KJEB O=C(C1=C[C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3[C@@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1 101068875 UNYRSYNWGCAYEB-POTDNYQPSA-N 598.409 4.735 30 40 KJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)c(OC)c2)cc1Cl 102864777 QZKJNCRWGOZCSM-NXLSWJSLSA-N 508.958 4.773 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2cccc(OCC)c2)nc1C 102891681 DQDWZLSRDONDGH-JEFHYQBXSA-N 548.617 4.977 30 40 KJEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C2=C(N=3)c3ccccc3CC2)cc1OC 104655370 PMHGPWIQAMANMD-RAWKODRKSA-N 536.653 4.901 30 40 KJEB COc1ccccc1[C@H]1[C@@]2(C#N)CN(c3ccccc3)C[C@]1(C#N)C1=NCN(c3ccccc3)CN1C2=S 137763855 SIPHZQAELDGGRL-JJZPZGAKSA-N 518.646 4.796 30 40 KJEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1I 150384473 AMZRHBGPMXZKLM-CXUHLZMHSA-N 628.204 4.744 30 40 KJEB COc1cccc(-c2ccc(C#N)c(SCC(=O)OC3CCN(C(=O)Nc4ccccc4)CC3)n2)c1 215748151 OSSFLFPLJXDZNU-UHFFFAOYSA-N 502.596 4.961 30 40 KJEB C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC 299872174 QJJXYPPXXYFBGM-JUHUHRGKSA-N 804.031 4.639 30 40 KJEB in-vitro COc1cc(/C=C(\Sc2nnc(C)o2)C(=O)O)cc(I)c1OCc1ccccc1C#N 408631526 KAWBTTKHLOGVST-NVMNQCDNSA-N 549.346 4.660 30 40 KJEB C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1I 408769800 PBEAWSKVBVQHAC-ZYDFGXJWSA-N 849.279 4.799 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Br)c(O)c(Br)c4)c(=O)n32)cc1 408853605 QFNTVFOYWWRQSV-WLJFKGHSSA-N 634.346 4.594 30 40 KJEB C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(F)cc1)C(C(=O)OCC)=C(c1ccccc1)N=2 408928324 ZWUXBVNURPNFCW-QPWQWLJXSA-N 617.496 4.849 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCc2ccccc2C#N)c(Cl)c1 408954987 PWYQLJJYTMTQEN-DKSJDMEUSA-N 668.534 4.965 30 40 KJEB C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc(OC)c1OCc1ccc(C(=O)O)cc1 408985206 AFDZWJZAUCSHAU-XYGWBWBKSA-N 540.572 4.930 30 40 KJEB COC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)o2)cc1 409058682 SNRJNVGGWJKEMZ-HRLVQISFSA-N 502.526 4.959 30 40 KJEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC 409079021 KGQNXMQDPPMFKN-GVMLUORFSA-N 613.530 4.533 30 40 KJEB COc1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc(I)c1O 409231301 JSOIJDMEVPPVEO-OVCLIPMQSA-N 500.745 4.859 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409289001 KFFWATKHSYHBIC-KRWDZBQOSA-N 526.505 4.931 30 40 KJEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 409385223 ICWJDWFQDUTUKF-JLPGSUDCSA-N 551.621 4.960 30 40 KJEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)[C@H]3c2ccc(C)o2)cc1OC 6407914 GDLLMSDRWKUEDH-PIIWDFAUSA-N 509.599 4.935 30 40 KJEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Br)c2)cc1 9349821 LUQCECIESFNFFV-QFIPXVFZSA-N 501.421 4.624 30 40 KJEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccc(F)cc3)cc2)c1 20231736 SGVFWZOOAWOSLY-MUUNZHRXSA-N 530.596 4.624 30 40 KJEB COc1ccc(OC)c([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)c1 35164158 AYIZZTWJEYOHPU-VWLOTQADSA-N 502.523 4.608 30 40 KJEB COC(=O)C1=C(C)N(c2ccc(Cl)cc2)/C(=C\c2ccc(OCC(=O)NCc3ccco3)cc2)C1=O 58882565 KYIGOSCLTIDUKH-UCQKPKSFSA-N 506.942 4.505 30 40 KJEB CCCCCn1/c(=N\C(=O)c2cc(OCC)c(OCC)c(OCC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 102920243 UMWYLUIFQLZUDY-BFYITVNDSA-N 557.651 4.957 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCc4ccc(C#N)cc4)c(OC)c3)c(=O)n2[C@@H]1c1cccs1 408769185 LQOJEBQEPKELFL-ZSJKCPIUSA-N 606.125 4.972 30 40 KJEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OS(=O)(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3)S2)cc1 408898818 XUDZEBXKUWRLTG-XKZIYDEJSA-N 509.565 4.871 30 40 KJEB 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(OCC)c1 408958985 XRBKCQYWYOCILA-YRMQJCIVSA-N 820.550 4.819 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCc1cccc(C(=O)O)c1 409289503 NEAMGUMBKIVKDQ-UHFFFAOYSA-N 535.398 4.693 30 40 KJEB C=CCOc1c(Br)cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC 409389923 QZDMMDGZUMBDFU-LICLKQGHSA-N 508.346 4.639 30 40 KJEB CCOC(=O)[C@H](C)Oc1cc(N(C)C)ccc1/C=N/n1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O 1531333454 RHHVAEPUZGWHPO-SOQMIUECSA-N 543.462 4.951 30 40 KJEB COc1cc([C@H](CC(=O)N[C@H](C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C(C)C)C2=C(O)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@@H](C)CC2=O)ccc1O 1547208911 HIINPDHGWCWGOM-DENUHMTCSA-N 804.293 4.929 30 40 KJEB biogenic COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc([N+](=O)[O-])ccc1Cl 781365 IXADJXPZANPYNT-IZHWHUGBSA-N 512.946 4.800 30 40 KJEB C/C(=N/NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1 97965678 XIKQRXAHMDXFOT-LGUSAWBASA-N 519.826 4.814 30 40 KJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)cc1OC 102891581 UPDYDUHSISIUJJ-UUALVTFQSA-N 515.562 4.530 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OCC)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 164009072 GHXHOPAWSUIKGH-DBHVVYFFSA-N 639.730 4.665 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@H]1c1ccc(C)cc1 408821527 IMVKUJGGHATVPF-HRIDGTDGSA-N 549.652 4.557 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(OC)c(OCc2cccc(F)c2)cc1Br 408944121 GKFYLTOYCZROOS-HPESDRNWSA-N 701.546 4.696 30 40 KJEB C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc1OC 408950417 JZDMGUZLNGAGLA-AFUMVMLFSA-N 510.590 4.841 30 40 KJEB CCN(CC)c1ccc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)c(OCc2ccc(I)cc2)c1 409066941 IAHWUZMUIQEJCO-UHBFCERESA-N 604.468 4.928 30 40 KJEB Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(C)n(-c4sc5c(c4C#N)CCCC5)c3C)C2=O)c1 409106133 MFHOLDJKIJIVPH-YDZHTSKRSA-N 513.623 4.746 30 40 KJEB COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)OC(C)C 409285369 VWBCETZUBBUECG-UHFFFAOYSA-N 546.418 4.512 30 40 KJEB COC(=O)COc1cc(N(C)C)ccc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O 409300718 AJTHMCSMQNXWLT-UHFFFAOYSA-N 541.446 4.707 30 40 KJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Cl)cc(Br)c3OCC(N)=O)cc12 409302397 DTNZKCCACNNKKP-UHFFFAOYSA-N 581.810 4.981 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1nc(N)nc(O)c1[C@@H]3c1cccc(Br)c1)C2=O 1547138644 DPBDDLBJCXHUPL-QVBQWYRXSA-N 613.852 4.632 30 40 KJEB O=S(=O)(N/N=C(/CC/C(=N\NS(=O)(=O)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 5030171 CGANCUHVZPBTQZ-JOKXDOCYSA-N 546.674 4.532 30 40 KJEB COc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1OCc1ccccc1 8872293 ISWYZSJGVNKAGG-ZTKZIYFRSA-N 501.635 4.886 30 40 KJEB COc1ccc(-n2c(N/N=C/c3ccc(N(C)C)cc3)nc3sc4c(c3c2=O)CC(C)(C)OC4)cc1 9144994 FMQDOVCHSVHBDH-RWPZCVJISA-N 503.628 4.819 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)cc1OCC 9452558 GNSSDHRACXDOAO-CLYVBNDRSA-N 514.578 4.981 30 40 KJEB C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1 26964027 VBYIYGUFNSIBLE-UHFFFAOYSA-N 518.522 4.507 30 40 KJEB CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 32506559 YDYBABLIXATVNR-HZOQXCJJSA-N 502.502 4.762 30 40 KJEB COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)ccc1O 35147186 NCYIDQZGSYNOEO-SANMLTNESA-N 503.551 4.547 30 40 KJEB O=C(NCc1ccccc1)c1ccccc1N/N=C1/C(=O)N(c2ccccc2)N=C1c1ccc([N+](=O)[O-])cc1 95215279 OEZNLBKWPRUKAV-QVAGMWBUSA-N 518.533 4.744 30 40 KJEB CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](CC(N)=O)C(=O)O)C2=O)cc1OCC 101015284 OQJDDWYUSIFTEO-ROWYINTESA-N 522.689 4.743 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(-c5ccc([N+](=O)[O-])cc5OC)o4)c(=O)n32)cc1 408856745 LHACPIKADAXTEC-ASZNLBCTSA-N 601.637 4.540 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(Br)c2)C(=O)NC1=S 408901800 CNXBQNSRJPMVNH-OVCLIPMQSA-N 509.784 4.633 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2cccc3ccccc23)c(OC)c1 408953800 PBCOPUORIVMSLI-XTYBILLZSA-N 654.720 4.948 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(OC)c(Br)c2)C1=O 409005460 DONYJNHGFFQAID-PDGQHHTCSA-N 502.386 4.628 30 40 KJEB CCOc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(N)=O 409285154 MXXFLTUFFZIIIJ-UHFFFAOYSA-N 606.389 4.625 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(O[C@H](C)C(=O)OC)c(I)c1 409291790 DMXVNLWFMQTBOF-LLVKDONJSA-N 710.104 4.753 30 40 KJEB C[C@@H](Oc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-])C(=O)O 409326068 GGVSGWSDKMMRTG-CQSZACIVSA-N 543.374 4.849 30 40 KJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc(Br)c(OCC(N)=O)c(Br)c1 1531214977 MHOCSJJPBFNWGR-WMDMUMDLSA-N 615.120 4.728 30 40 KJEB CCc1ccc(S(=O)(=O)/N=C2/S[C@H](CC(=O)Nc3ccc(C)cc3)C(=O)N2c2ccccc2)cc1 8834248 YBNAHTGJNCOSSC-ZKZPFDSASA-N 507.637 4.780 30 40 KJEB COC(=O)[C@]1(C#N)[C@@H](c2ccc(OC)cc2)[C@@H](C(=O)c2ccc(OC(C)=O)cc2)N2c3ccccc3C=C[C@@H]21 9009676 KUCUPZPBWTYCCF-LCUIVBHPSA-N 522.557 4.554 30 40 KJEB CCC[C@H](C)N1C(=O)[C@@H](CC(=O)Nc2ccccc2F)S/C1=N\c1c(C)n(C)n(-c2ccccc2)c1=O 13134630 BKZWERMYSXCICS-REWXACAPSA-N 523.634 4.772 30 40 KJEB COc1cc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc(OC)c1O 18197540 IXKABPZTJORERV-WNSKOXEYSA-N 515.591 4.908 30 40 KJEB CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)c1 20324887 GFBVGWKMTZZXLW-SANMLTNESA-N 508.615 4.557 30 40 KJEB COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(F)cc1 100156088 KOYOCTDGXGOTJS-LGPLSSKUSA-N 574.580 4.720 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccccc2F)nc1C 101276830 NFTCKTJEXZNXMR-SJKYFALESA-N 534.565 4.883 30 40 KJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2cccc(Br)c2)nc1C 102529571 WBEXCRYFIUJGDD-LFVOPCPISA-N 557.422 4.944 30 40 KJEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(CCC)N=3)cc1OCC 408925434 KWKMOTLIJNMFMX-YNMQQHPQSA-N 639.568 4.760 30 40 KJEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)cc(I)c3O)S2)cc1 408963761 PBPXOYIGTQBGKP-AUWJEWJLSA-N 515.170 4.959 30 40 KJEB CCOC(=O)COc1cc(Br)c(/C=C2\SC(Nc3ccccc3)=C(C(=O)OCC)C2=O)cc1OC 408995643 CXWNRSWXMKCJNY-NDENLUEZSA-N 562.438 4.943 30 40 KJEB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)C1=O 409013953 OBLVYGNCVBNZHG-XLTHYULKSA-N 515.385 4.888 30 40 KJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1 409047238 NTIAJSWNBSEBKT-HYARGMPZSA-N 525.579 4.690 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)OCC 409312949 AIYDCYKHZMRQSZ-UHFFFAOYSA-N 565.808 4.887 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccccc2)nc1C 703189 JXGCVLKTBXUDTC-LHSJRXKWSA-N 504.564 4.735 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cn(CC=C)c5ccccc45)c(=O)n32)cc1 2049345 VKFXXWGULDOCKS-OXWVMCNISA-N 539.657 4.504 30 40 KJEB Cc1c(/N=C(\O)c2ccccc2NS(=O)(=O)c2cccc(C(F)(F)F)c2)c(=O)n(-c2ccccc2)n1C 6146528 FHWUREBXGQIAKK-UHFFFAOYSA-N 530.528 4.940 30 40 KJEB COc1ccc(CCN2C(=O)[C@@H](CC(=O)Nc3ccc(C(=O)O)cc3)S/C2=N\c2ccc(F)cc2)cc1OC 97960252 JNVKGLRXPABWLK-XMWFGAJLSA-N 551.596 4.744 30 40 KJEB COc1ccc([C@H]2[C@H](C(=O)c3ccc(Cl)cc3)N3c4ccc(F)cc4C=C[C@@H]3[C@@]2(C#N)C(N)=O)cc1OC 98009062 NXZUBBVKIGIYCG-GFQWBHFJSA-N 531.971 4.742 30 40 KJEB COc1cc(/C=C/C(=O)/N=C(\NCCc2c[nH]c3ccc(F)cc23)Nc2nc(C)cc(C)n2)cc(OC)c1OC 101992246 DDJULXNEJAWEJS-RMKNXTFCSA-N 546.603 4.580 30 40 KJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(OCCC(C)C)c1 102583663 SKNKQENTEHZHIP-ONQGDUAMSA-N 522.642 4.646 30 40 KJEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)ccc1OCCC(C)C 102931472 DEEOTAZKKKRPKC-YVFJIHQOSA-N 592.733 4.978 30 40 KJEB COc1ccc(N2C(=O)[C@H]3[C@@H]4C=C(C(=O)c5ccccc5)C=CN4[C@H](C(=O)c4ccc(Br)cc4)[C@@H]3C2=O)cc1 103549523 UNWJUYYXCJWMEJ-NFGXINMFSA-N 583.438 4.836 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccccc3C#N)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1 103786861 YBAFXHJFQOWJCN-IMUCPKNRSA-N 609.704 4.656 30 40 KJEB CC(C)c1ccccc1N1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 245229335 UQVXEUOFNCCMLY-HSIJPNTNSA-N 557.738 4.547 30 40 KJEB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(Cl)c1OCc1ccccc1C#N 408552376 SJBKEPZKSUEYFL-LPYMAVHISA-N 526.014 4.848 30 40 KJEB CCOc1cc(/C=C2/SC(=Nc3ccc(Cl)cc3)NC2=O)cc(I)c1OCC(=O)O 408749727 SMBHXEJCEXKFRP-CXUHLZMHSA-N 558.781 4.698 30 40 KJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)c(OC)c(Br)c1 408788725 MFJGPMOHAGXARN-QGZVFWFLSA-N 519.189 4.962 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(OCc2ccc(F)cc2)c(OCC)c1 408939338 BEEMOSVVVRELER-FNTKOXOASA-N 762.573 4.929 30 40 KJEB C#CCSc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)c2ccccc12 409036193 AMDJAOVGFMMTQO-WHNPURCTSA-N 524.667 4.677 30 40 KJEB O=C(Nc1cccnc1)c1c(/N=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)sc2c1CCCC2 409157902 WTNQMRDXOPSLBV-WCMJOSRZSA-N 527.650 4.838 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cc1OC 409160301 TYVOEMMBEPRRRS-ZDLGFXPLSA-N 535.803 4.798 30 40 KJEB CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OCC(N)=O 409280594 LONTWYIJVUEBNU-UHFFFAOYSA-N 645.146 4.952 30 40 KJEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)OC(C)C 409283355 QRMABUZSQYJNME-UHFFFAOYSA-N 536.585 4.964 30 40 KJEB CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(=O)N1CCOCC1 409300899 AXXDABQBCZJNES-UHFFFAOYSA-N 650.368 4.738 30 40 KJEB COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)cc1OCC(=O)O 409302524 FEYKYNGPEVXVTP-UHFFFAOYSA-N 548.349 4.926 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccc(C(=O)O)cc2)c1 409303762 HXGZGBCXYLEABQ-UHFFFAOYSA-N 506.356 4.881 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O)c([N+](=O)[O-])c1 409306093 YJCBJGGHCHENIM-JTQLQIEISA-N 524.169 4.931 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(I)cc1C(C)C 409353875 TZADIIGMPIVQPD-UHFFFAOYSA-N 575.476 4.853 30 40 KJEB C#CCOc1c(Br)cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1Br 409384914 GBYSVLBMLRSFQP-CXUHLZMHSA-N 555.200 4.840 30 40 KJEB CCOC(=O)[C@H](C)Oc1cccc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c1 1531249810 YFOMLXGSHGXQPX-NUTJXVTOSA-N 500.393 4.885 30 40 KJEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc4c3[C@H](c3cc(OC)c(O)c(OC)c3)CC(=O)O4)C1=O)cn2C 1547138134 XRPMZZWINATARM-XPVFAOKESA-N 527.529 4.967 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCN(C)C)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547138351 INAIMGXSDGGOJX-LCUVTVSSSA-N 603.137 4.666 30 40 KJEB biogenic COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C([C@H](CC(=O)N[C@@H](CCS(C)(=O)=O)c3nc(C)no3)c3ccc(SC)cc3)=C(O)C[C@@H]1C)C2=O 1547212446 ZSBIZWMAEHUGIG-QEHNONCDSA-N 734.249 4.972 30 40 KJEB Cc1ccccc1NC(=O)C[C@@H]1S/C(=N\S(=O)(=O)c2ccc(Cl)s2)N(c2ccccc2)C1=O 3327347 ADDUDLFEQNJZEO-QEQSUZCXSA-N 520.057 4.932 30 40 KJEB COc1ccc(-n2c(SCC(=O)Nc3sc4c(c3C#N)CCCC4)nnc2-c2ccncc2)cc1 6157241 JHEQSLCVOCYXBS-UHFFFAOYSA-N 502.625 4.881 30 40 KJEB COc1ccc(/C(C)=N\OCc2nc3c4c5c(sc4ncn3n2)CN(Cc2ccccc2)CC5)cc1OC 100904648 ZVERYTQMNAJAEC-CAQPMQTCSA-N 528.638 4.855 30 40 KJEB Cc1ccc(NC(=O)C[C@H]2S/C(=N/S(=O)(=O)c3ccc(Br)cc3)N(c3ccccc3)C2=O)cc1 100972929 LWQNFIPIPACFIP-RTGZZVAKSA-N 558.479 4.980 30 40 KJEB CCCCCn1/c(=N/C(=O)c2cc(OCC)c(OCC)c(OCC)c2)c(C#N)cc2c(=O)n3ccccc3nc21 101156704 NZFBGACNDJUKTE-MUGXBBEHSA-N 543.624 4.648 30 40 KJEB CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(OC(=O)c2ccccc2Cl)c(OC)c1 102982975 QPOMAAUQRUEFMQ-JVWAILMASA-N 561.016 4.953 30 40 KJEB CCOc1cc(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 408881622 LIZXESAYGOFUMK-VPOPLMJOSA-N 521.411 4.814 30 40 KJEB CCOc1cc(/C=N/Nc2cc(N(C)C)nc(N(C)C)n2)cc(Br)c1OCc1ccc(F)cc1 408968619 AJPRRFLEUWKSQZ-MZJWZYIUSA-N 531.430 4.934 30 40 KJEB O=C1NC(=Nc2ccc(Cl)c(C(=O)O)c2)S/C1=C\c1ccc(Sc2nnnn2-c2ccccc2)c([N+](=O)[O-])c1 408991396 NTDYAANPJGLPDM-JAIQZWGSSA-N 580.007 4.965 30 40 KJEB COc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c(Br)cc1OCc1ccccc1C#N 409090947 RUMAECDDLVSVCS-ZVBGSRNCSA-N 545.411 4.896 30 40 KJEB CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OC 409279843 IQOIIKPLVXPTHC-UHFFFAOYSA-N 503.353 4.654 30 40 KJEB CCOc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(=O)O 1531208173 GWZMAZRWXMCBEP-RAWMCFOBSA-N 628.261 4.805 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)N2CCOCC2)c(Br)c1 1531325240 BTUKYZDXOSCLHU-WBBAFLOHSA-N 606.315 4.555 30 40 KJEB COc1cc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(Cc3ccc(F)cc3)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC 3626896 YRCXVFICYASEBX-HHHXNRCGSA-N 564.532 4.568 30 40 KJEB O=C(C1=C(O)C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@H]1c1ccccc1Cl)c1ccco1 6017217 QDCGFXHPANJLLV-FQEVSTJZSA-N 571.976 4.913 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 6196398 CBQJLKFXAYHDQN-KMRXNPHXSA-N 521.610 4.654 30 40 KJEB Cc1cc(Br)ccc1SCC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1 15913499 YRRIFENPTIYZHF-UHFFFAOYSA-N 510.479 4.739 30 40 KJEB O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(Br)cc1 20083152 RZPOASGJTXQKGV-HXUWFJFHSA-N 517.332 4.581 30 40 KJEB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C3(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C3(F)F)cc2)nc(C)n1 97948614 GKJQQEVDCHRDGV-UHFFFAOYSA-N 586.383 4.731 30 40 KJEB COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C\c2ccc(OCC(=O)Nc3ccc(OC)cc3)cc2)C1=O 100274909 PLWQHOYNCYWLLN-ONUIUJJFSA-N 512.562 4.898 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C 101278014 ZUNBYYPQBOKJAI-JBCNATCCSA-N 549.561 4.646 30 40 KJEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 101304917 KKAZFVIEWNRIHM-NPQZQBQKSA-N 513.040 4.976 30 40 KJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1 102693064 WSXYNKPZGVRMQC-UUALVTFQSA-N 547.604 4.668 30 40 KJEB O=C1C(=O)N(CCCn2ccnc2)[C@H](c2cccc(Oc3ccccc3)c2)/C1=C(\O)c1ccc2c(c1)OCCO2 102870362 QWMGWDLQHBYAKR-DFXXOVSGSA-N 537.572 4.959 30 40 KJEB O=S(=O)(c1ccc(Cl)c(/N=C/c2ccc(N3CCC(c4ccccc4)=N3)cc2)c1)N1CCOCC1 102934193 UPEUXRRQDZFCNE-TURZUDJPSA-N 509.031 4.726 30 40 KJEB COC(=O)C(C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)=C1Nc2ccccc2N1 103090344 ZSKXEOCKYXIISG-UHFFFAOYSA-N 519.533 4.796 30 40 KJEB CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@@H](O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C 118921703 QMTROCXDTJEAQE-BSJKFVMMSA-N 550.696 4.830 30 40 KJEB C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(O)c(OCC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC 408817314 XMGGIYQTNCVEQV-PKYOQBLNSA-N 674.573 4.761 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)cc1OC 408838024 QNUFNVPZQFMYBV-PZHBDVNGSA-N 578.996 4.568 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(-c5ccc(C(=O)OCC)cc5)o4)c(=O)n32)cc1 408856646 JNEFSGDODQAZCG-ZIRCPPMYSA-N 598.677 4.800 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2ccc(Cl)cc2Cl)o1 408941779 CZLXVTLAUFASEB-QGQAUETRSA-N 603.459 4.774 30 40 KJEB C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1I 409030271 FBDUMVXFQPSCMQ-FBHQFGEZSA-N 665.347 4.730 30 40 KJEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(Br)c(OCC)c(OCC)c2)S1 409089356 IAYBXGZKTVVKLL-VBKFSLOCSA-N 512.422 4.594 30 40 KJEB C=CCOc1c(I)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1I 409105220 JZSIPVFLXDCXQM-LICLKQGHSA-N 604.157 4.693 30 40 KJEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cn(CC(=O)NCCOC)c3c(CC)cccc23)C1=O 409129715 SDJMWBUQDAEGEM-KQWNVCNZSA-N 533.650 4.510 30 40 KJEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(N)=O 409309392 GMQQOYLBBIEEDO-UHFFFAOYSA-N 639.288 4.566 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(O[C@H](C)C(=O)O)ccc2ccccc12 409310198 RZRQJRSLQJPKIO-OAHLLOKOSA-N 508.372 4.999 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC)cc1Br 409312175 DQVGZHCYXDJZEX-UHFFFAOYSA-N 509.198 4.773 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(O)c(OC)c1 1531346958 FVTVEIFUOQQQSH-FOKLQQMPSA-N 509.198 4.861 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)cc1OCC 9457054 MCIAVNNWRWJBOL-RUZDIDTESA-N 505.523 4.627 30 40 KJEB COc1ccc(NC(=O)C[C@H]2S/C(=N/N=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)NC2=O)cc1 27552179 ZBCRPZAUTFGFRM-KZJCWCHPSA-N 510.660 4.946 30 40 KJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1OC 34780627 AWOXVRKHYNOFJG-XMMPIXPASA-N 506.486 4.572 30 40 KJEB Oc1c(Br)cc(/C=N\Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1Br 101952767 FDOIGRLTMIVKCR-QRVIBDJDSA-N 539.276 4.529 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc2c(c1)c1ccccc1n2CC 102555209 METJRGCBJMUFAP-RCQUUQHHSA-N 500.595 4.991 30 40 KJEB O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1 103540560 BYNUOZWWDPQLIV-KEVKATSASA-N 571.402 4.966 30 40 KJEB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@@H]3[C@@H]3C=C(C(=O)c4ccccc4)C=CN32)cc1Br 229875221 UJDJOVUPBPBPNA-CRJMXQGDSA-N 601.428 4.975 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1 408834314 UINLWYFVIWTYFY-ITNPZBTBSA-N 579.678 4.566 30 40 KJEB CCOC(=O)c1ccc(COc2c(Cl)cc(/C=N\N[C@H](O)COc3ccc([C@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)cc2OC)cc1 408942498 DSUKEMOAYRZUOB-CERVVBPASA-N 711.168 4.625 30 40 KJEB 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(OCC)c1 408958261 VJUSZWQBHUCWTB-UJAGWRAFSA-N 789.580 4.698 30 40 KJEB C#CCOc1ccc(Br)cc1/C=C1\SC(NC(=O)c2ccc(C)cc2)=C(C(=O)OCC)C1=O 409007835 SQSJJWLLDCUBQB-ZHZULCJRSA-N 526.408 4.631 30 40 KJEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCc1ccc(Br)cc1 409053308 BVKLAMCDPXRJOP-CYWGXJPHSA-N 607.242 4.782 30 40 KJEB COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)ccc1OCc1ccccc1C#N 409270620 HSXBPFSULPFFGM-DICXZTSXSA-N 539.613 4.767 30 40 KJEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)OC 409283789 TWULOFCNQSHOJI-KRWDZBQOSA-N 522.558 4.574 30 40 KJEB 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(C)=O)cc3)o1)C2=O 604404436 HADRQEOWJIPADM-PIRVUZQXSA-N 672.090 4.652 30 40 KJEB biogenic C=CCn1c(SCC(=O)NCCc2ccc(OC)c(OC)c2)nc2sc(-c3ccccc3)cc2c1=O 710374 HTCKHCGONVZGRA-UHFFFAOYSA-N 521.664 4.779 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(OC)c(OC)c2)nc1C 1458597 SLNYTMUCUOBFBR-HXUWFJFHSA-N 526.542 4.567 30 40 KJEB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)/N=C2/N=C3C=CC(Cl)=CN3Cc3ccccc32)c1 6250856 VRJTWAQLABGQQW-URGPHPNLSA-N 533.009 4.947 30 40 KJEB CSc1ccc(/C=N/n2c(-c3ccc(OC(F)F)cc3)cs/c2=N\CCN2CCOCC2)cc1 12311350 ORNVVKLMKPASCQ-POMQRZDRSA-N 504.628 4.655 30 40 KJEB O=C(Cn1cc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)c2ccccc21)Nc1ccc(F)cc1 15223905 LFWOGDOBSJVNBQ-MWLSYYOVSA-N 500.555 4.885 30 40 KJEB Cc1ccccc1NC(=O)C[C@H]1S/C(=N/S(=O)(=O)c2ccc(Cl)cc2)N(C2CCCCC2)C1=O 16666448 MUBFATBWGWHLIH-RTGZZVAKSA-N 520.076 4.999 30 40 KJEB N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)[C@@H](C(=O)c1ccc2ccccc2c1)[C@H]1OCc2ccccc21 102941372 FEFWCRHVTQHVQE-NAKRPHOHSA-N 505.486 4.898 30 40 KJEB COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1N/N=C1\SC(=N)N=C1c1ccc(F)cc1 102949445 YTEUTUPUTRXMTL-YTZIEHQFSA-N 513.576 4.540 30 40 KJEB C=CCSc1nnc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(Br)c2)s1 225736152 KHLKNZGOSQVYJE-UHFFFAOYSA-N 569.528 4.730 30 40 KJEB 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(Br)cc3)N2C=C1)c1ccccc1 253487225 HCCOQHFZWAOTQM-CYRJMILMSA-N 597.421 4.556 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)c(OCC(=O)O)c(Br)c1 408845957 WXIDTXDFWFXJDB-IBGZPJMESA-N 577.225 4.807 30 40 KJEB Cc1ccc(S(=O)(=O)N/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)cc1 408896434 NNNGZTOWNOASDB-ZMOGYAJESA-N 513.424 4.690 30 40 KJEB CCOc1c(Br)cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(CC)C2=O)cc1OC 409157024 PQQKNDPBSZPCFM-ITWWWJCVSA-N 574.497 4.953 30 40 KJEB C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1OCC 409166232 CEOLIDJOTRGQDP-KEBDBYFISA-N 561.410 4.816 30 40 KJEB COC(=O)[C@H](C)Oc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Br)cc1[N+](=O)[O-] 409280335 KXVLMVQQCLXSNF-LBPRGKRZSA-N 596.232 4.776 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC(=O)OCC 409324109 RFGPXHAKSYSOKM-UHFFFAOYSA-N 610.259 4.996 30 40 KJEB C#CCOc1c(I)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 1531382985 UKSJCRNOBHAXEI-JVWAILMASA-N 535.341 4.571 30 40 KJEB CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)c(S(=O)(=O)O)c1 4706000 CXNNGVUGAQWNGE-UHFFFAOYSA-O 622.789 4.914 30 40 KJEB CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 32506563 YDYBABLIXATVNR-UVIWCIPMSA-N 502.502 4.762 30 40 KJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2cc(Br)c(O)c(OC)c2)nc1C 102895152 CJOOJLUMZZTLQU-CASWVYAXSA-N 615.458 4.665 30 40 KJEB O=C(C1=C[C@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1 103552655 OFAQWAKBQTWRLJ-ASDGIDEWSA-N 571.402 4.966 30 40 KJEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Br)c1OS(=O)(=O)c1ccccc1 408890049 NBIKNKFSWNKHLV-YDZHTSKRSA-N 565.358 4.878 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1 408909720 HFDXICVOLYQJSJ-HXQACLMCSA-N 609.704 4.635 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(OC)c(OCc2cccc(F)c2)cc1Br 408944122 GKFYLTOYCZROOS-JQHASYOZSA-N 701.546 4.696 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2ccc(Br)c(Cl)c2)o1 408958842 XALYIEOLRHYENB-CECCWNFLSA-N 647.910 4.883 30 40 KJEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(OCC#N)c(I)c2)C1=O 409001490 ISFVPSXJNZUIQB-AQTBWJFISA-N 532.359 4.737 30 40 KJEB C#CCOc1c(/C=C2\C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc(Br)cc1OC 409040649 TVVCUIALWNWBQO-GHXNOFRVSA-N 515.232 4.971 30 40 KJEB COc1cc(N2CCOCC2)ccc1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O 409285816 XPDBLQHKUALDHZ-UHFFFAOYSA-N 510.550 4.546 30 40 KJEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c(Br)cc1OC 409293395 HZBGHEVJTDMVMJ-UHFFFAOYSA-N 509.198 4.773 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)O)c(Br)c1 409324237 RTOIXEBPWCQGJI-LBPRGKRZSA-N 537.208 4.608 30 40 KJEB CCOc1cc(/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 1529342616 LIZXESAYGOFUMK-KTBDAMRVSA-N 521.411 4.814 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(=O)OC(C)C)c(OC)c1 1531197992 QSYLFXPIYTZJBD-KKMKTNMSSA-N 550.837 4.986 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn(CC(=O)OCC)c2ccccc12 1531231310 BFJGBHKJRVEBPR-MZJWZYIUSA-N 509.404 4.902 30 40 KJEB C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CC[C@H](C)C3)nc2sc3c(c2c1=O)CCC3 3267047 DWWVHDIQYIEQBG-ZDUSSCGKSA-N 529.709 4.836 30 40 KJEB C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)OCC(=O)N(C)c2ccccc2)c1 3330780 GJIUTOVFGZTMBD-UHFFFAOYSA-N 532.540 4.907 30 40 KJEB CCOc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)ccc1O 35147188 XJEMMMOPDXKGHK-HHHXNRCGSA-N 517.578 4.938 30 40 KJEB CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CC(=O)O)[C@H]5CCOC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@@]21C 70696937 VWSZLHHWCXFMLO-KIDJFJDSSA-N 586.770 4.807 30 40 KJEB COc1ccc(CN/C(=N\c2ccc(Cl)cc2)S[C@H]2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1 100080357 QRENDNAVTODBDF-QFIPXVFZSA-N 523.998 4.889 30 40 KJEB COC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1F 100158205 CDGATFOVDDZBPE-LQGLAIQGSA-N 544.554 4.712 30 40 KJEB COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc(OC)c1OC 102645650 FTIRFAVJGHHGEI-TVXPFAQOSA-N 515.562 4.658 30 40 KJEB N#Cc1cccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Br)cc2)c1 226034318 NGBPDIGOOGPJGL-UHFFFAOYSA-N 518.820 4.804 30 40 KJEB C=CCOc1ccc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 408622667 QJCDKFDESCBWPN-UHFFFAOYSA-N 546.001 4.964 30 40 KJEB COc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(I)c1OCc1ccc(Cl)cc1 408879866 HOOZXJXCRPDVKJ-ZMOGYAJESA-N 556.809 4.845 30 40 KJEB C#CCOc1c(Cl)cc(/C=C2\SC(NC(=O)c3ccccc3Cl)=C(C(=O)OCC)C2=O)cc1OC 409051701 FQOLBQYRCWWFTM-UYRXBGFRSA-N 532.401 4.876 30 40 KJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O)c([N+](=O)[O-])c1 409288457 ACMBIBJIDUUAQS-UHFFFAOYSA-N 510.142 4.541 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC(=O)OC)c2ccccc12 409321821 JVAIHSYZMPTGBK-HNNXBMFYSA-N 509.404 4.991 30 40 KJEB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)C2=O)o1 409388476 JRSJDQUPEOZFLS-FSJBWODESA-N 504.520 4.762 30 40 KJEB CCOC(=O)COc1ccc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OCC 1531311740 COTRXUBHPWVHMT-JZNDDVEWSA-N 530.419 4.895 30 40 KJEB Cc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1 1531385271 CCFTXGXACKUMNZ-OKCVXOCRSA-N 506.518 4.750 30 40 KJEB C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4Cl)o3)c(=O)n2[C@@H]1c1ccccc1 8834796 RKCIYZKPPOOHSL-OWXSRONMSA-N 517.006 4.878 30 40 KJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@@H]1c1ccc(Br)cc1 9008272 PTUNWNRMMMMGFH-BUANBSPESA-N 525.447 4.559 30 40 KJEB CCCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N/c1ccc(OC(F)F)cc1 12623787 GQHVDXGSTVYUMI-IWZUTMLHSA-N 508.503 4.575 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 33619126 VMVJZTAJAJGILH-DEOSSOPVSA-N 507.660 4.947 30 40 KJEB COc1ccc(/C=C2\CCC/C(=C\c3ccc(OC)c(CN4CCOCC4)c3)C2=O)cc1CN1CCOCC1 35045882 PULULASTYKLYOY-BFNWXZRRSA-N 532.681 4.588 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C2=C(N=3)c3ccccc3CC2)cc1 58856739 XSCOXRVPTONEPJ-CVXGXVHTSA-N 506.627 4.892 30 40 KJEB O=C(N1CCOCC1)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F 68575703 SDCKSDMRHLPCBU-HTRCEHHLSA-N 565.176 4.718 30 40 KJEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 97952413 NYAGQZNOGMQMBJ-MUUNZHRXSA-N 542.632 4.891 30 40 KJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCNCC3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 102192753 GBRPKOOENVNLLU-XMMPIXPASA-N 532.468 4.656 30 40 KJEB CCCC1=C(C(=O)OCC)[C@H](c2ccc(O)c(OC)c2)C2=C(C[C@@H](c3cccs3)[C@@H](C(=O)OCC)C2=O)N1 103011139 HIYTUUIHZPPPLD-PKKBDPGCSA-N 539.650 4.956 30 40 KJEB C=CCn1cc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)c2ccccc21 208354573 VHKYPXIIDLPYFN-GRXWAMFVSA-N 622.541 4.719 30 40 KJEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl 245229379 WFOYTGZTVWRXRJ-XSQWVFLWSA-N 584.547 4.731 30 40 KJEB CCCCOc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)ON2C(=O)CCC2=O)cc1 299754811 UKTLGTYFLJWNLA-NDEPHWFRSA-N 556.615 4.923 30 40 KJEB C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OC)c(OC)c1)C(C(=O)OCC)=C(c1ccccc1)N=2 408922132 NPLMKMCTHOQYBA-CLNXTWJPSA-N 659.558 4.727 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC 408928009 UHCVJFAXBNPLTL-QKSFETHESA-N 583.131 4.584 30 40 KJEB CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)cc(I)c1OCc1ccccc1C#N 409139302 ACJYHAUTGGJUDA-UDWIEESQSA-N 564.401 4.823 30 40 KJEB COc1ccc(-n2c(C)cc(/C=N\N(C)c3nc(N4CCCCC4)nc(N4CCCCC4)n3)c2C)cc1 409205306 PKASJJYAOUOXDQ-BRPDVVIDSA-N 502.667 4.739 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(O[C@H](C)C(=O)O)c(OCC)c1 409320822 CXAAOSTVDYETML-CYBMUJFWSA-N 628.261 4.849 30 40 KJEB COc1ccc2occ([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C/c3cc(OC)c(OC)c(OC)c3)C5=O)c(=O)c2c1 1081801549 OMRBAWWTYSYGJQ-WVZWPQFDSA-N 556.523 4.885 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)ccc1OCC(=O)OCC 1531269714 FKKPODRYDYGSJN-BRJLIKDPSA-N 551.235 4.698 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC(C)=O)c(Br)c1 1531276363 HGWKIKFWFPQKAO-FOKLQQMPSA-N 507.182 4.682 30 40 KJEB CCCCNC(=O)C[C@H]1S/C(=N\c2cccc(C(F)(F)F)c2)N(Cc2ccc3c(c2)OCO3)C1=O 9846331 GULXBDRFGBQUSP-SYYSWTDVSA-N 507.534 4.872 30 40 KJEB CCOc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)N1Cc1ccccn1 15913035 AVVOKAXISJDFGM-XOFWUJAUSA-N 505.556 4.549 30 40 KJEB O=C([C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F)N1CCCS/C1=N\c1ccccc1 16043481 LXNGEUPFOHPUJD-PQHDRGKASA-N 509.628 4.595 30 40 KJEB CCOc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCCN(C)C)ccc1O 18203812 JKWOVSOSIODADJ-AREMUKBSSA-N 510.631 4.664 30 40 KJEB C=CC[C@H]1/C=C(/C)C[C@@H](C)C[C@@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC 97943290 QJJXYPPXXYFBGM-PHZRDLBHSA-N 804.031 4.639 30 40 KJEB biogenic,in-vitro C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(C(=O)OC)cc1 97947501 WUFDPTJRRFXAMZ-PLNPHXOGSA-N 646.725 4.612 30 40 KJEB O=C(NCCCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl 100494963 VIZTZBBMNDIDGX-UHFFFAOYSA-N 537.622 4.764 30 40 KJEB CCOc1cc(/C=C2/C(=O)N(c3ccc(C#N)cc3)N=C2C)ccc1OCC(=O)Nc1ccccc1C(=O)OC 101572775 IIIMGYZRMVBTOY-BUVRLJJBSA-N 538.560 4.567 30 40 KJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@H]3c3ccc(N(C)C)cc3)cc2)c1 102692233 BTAFOJYYQQBBLQ-TXTDGAROSA-N 513.638 4.623 30 40 KJEB N#Cc1cccc(NC(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 226025018 HIBZJZWVIJRHMH-UHFFFAOYSA-N 518.820 4.804 30 40 KJEB CCCCCCCCCCCCCCCCCC(=O)OCCCOCCOC[C@H](OCCO)[C@@H]1OC[C@H](OCCO)[C@@H]1OCCO 252516222 QOQZSWUNRKYIAO-IIFAZUGRSA-N 664.918 4.746 30 40 KJEB CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=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 306120982 ATEBXHFBFRCZMA-JMGXMCAJSA-N 847.019 4.616 30 40 KJEB 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(I)c1 408945524 HROJZEDWCMKHIC-PBBAZZSJSA-N 851.436 4.867 30 40 KJEB CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3cn(CC#N)c4ccccc34)c2=O)=N1 409034140 GTLDLTVBJBQQHG-FQKMCRJQSA-N 575.090 4.719 30 40 KJEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/c1cc(Br)c(O)c(Br)c1O 409077014 CKAVDMCHGKEFKG-KOISPRCHSA-N 568.221 4.849 30 40 KJEB CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2cn(CC(=O)NCCCOC)c3c(CC)cccc23)C1=O 409124297 AUJRXHOGDPPMLQ-UQQQWYQISA-N 577.703 4.909 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1 409183804 SWIUDYQZNFXMSG-ZMTYCLHQSA-N 617.687 4.890 30 40 KJEB O=C(O)COc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1Br 409280855 MHWCZXYWCRYGJC-UHFFFAOYSA-N 518.323 4.918 30 40 KJEB C=CCc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc(OC)c1OCC(N)=O 409304949 UGKOVRWBXBLMAN-UHFFFAOYSA-N 542.979 4.947 30 40 KJEB CCOC(=O)[C@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 409312061 JFXPAYFFVZQMJU-CABCVRRESA-N 545.390 4.793 30 40 KJEB C=CCOc1ccc(-n2c(C)cc(/C=C3/C(=O)NC(=S)N(c4ccc(OC)cc4OC)C3=O)c2C)cc1 2117063 BKKHSVGCACZZGZ-HAHDFKILSA-N 517.607 4.507 30 40 KJEB O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1Cl)c1ccc(Br)cc1 9271930 VSAWIVFZONUNPM-HXUWFJFHSA-N 500.780 4.968 30 40 KJEB O=C(CON=C1c2ccccc2-c2ccccc21)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 12528717 QZMZUHIROPWDPL-UHFFFAOYSA-N 510.015 4.903 30 40 KJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1 16701151 HIPLGAIRJAMIFJ-SANMLTNESA-N 510.631 4.721 30 40 KJEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](Cc5ccccc5)C(=O)OC)CC[C@]4(C)[C@H]3CC[C@@]21C 70692330 SGVBIHAXVPJFAC-DKXZHCORSA-N 546.708 4.587 30 40 KJEB biogenic CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/C=N/c2ccc(-c3csc(COc4ccccc4)n3)cc2)cc1 73371371 XLLDEPOMEUPDBU-TWKHWXDSSA-N 629.782 4.899 30 40 KJEB CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1OCC 97967412 DLIFSNOZLJAPIW-NDEPHWFRSA-N 552.668 4.956 30 40 KJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Br)cc2)c(C)c1 98047038 CMYNNBGTJICEGG-RUZDIDTESA-N 557.485 4.847 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N[C@@H]3S/C(=C\c4ccc(OCC(=O)OC)c(OCC)c4)C(=O)N32)cc1OC 100304147 QPCUUDXEWVDBSY-ZFFFHTNRSA-N 624.712 4.592 30 40 KJEB CCN(CC)c1ccc([C@@H]2N(/C(C)=N\S(=O)(=O)c3ccc(C)cc3)CCN2S(=O)(=O)c2ccc(C)cc2)cc1 100770967 UZLRJPGWGUIHLV-DVOBMNTKSA-N 568.765 4.962 30 40 KJEB C=CCn1c(C)cc(C(=O)COc2ccccc2C(=O)NCC[N+](C)(C)CC(=O)c2cc(C)n(CC=C)c2C)c1C 102342804 LWRHKSLKLRSLJH-UHFFFAOYSA-O 559.731 4.846 30 40 KJEB COc1cc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCCN(C)C)cc(OC)c1OC 102879321 OOZTYSMINOMAEH-WGGXKBPPSA-N 574.674 4.973 30 40 KJEB COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 102883247 IHRMJQWFQDZYTK-ZHHPLPSFSA-N 502.548 4.948 30 40 KJEB CCCCCN1C(=O)/C(=N\Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2OC)c2ccccc21 102984072 VWIPBJAIGHDQEI-FVDSYPCUSA-N 537.598 4.757 30 40 KJEB O=C(/N=C1/O[C@H]2[C@H](OC(=O)c3ccccc3)[C@H](COC(=O)c3ccccc3)O[C@H]2N1C(=O)c1ccccc1)c1ccccc1 104141068 SYIIGXVCTHRWNT-MZUXXYDMSA-N 590.588 4.532 30 40 KJEB O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3[C@@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1 229907054 OFAQWAKBQTWRLJ-ZJSPYRCASA-N 571.402 4.966 30 40 KJEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1Br 408822726 LYVILCPQIMJZFI-OCEWKHMESA-N 597.531 4.913 30 40 KJEB Cc1ccc(CN(Cc2ccc(/C=N/c3ccc(S(N)(=O)=O)cc3)o2)S(=O)(=O)c2ccc(C)cc2)cc1 408823274 NODLENDIWCSGPO-STBIYBPSSA-N 537.663 4.686 30 40 KJEB CCOc1cc(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 408881615 LIZXESAYGOFUMK-KHTMQFLISA-N 521.411 4.814 30 40 KJEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cc(I)c(OCc2ccc([N+](=O)[O-])cc2)c(I)c1 408917752 AUICKFNFCDFOPB-QWTNGGBXSA-N 683.240 4.914 30 40 KJEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)c(OCC(=O)OC)c(OCC)c3)S2)cc1 408952979 NOYDAOWBJKXJEO-XDHOZWIPSA-N 535.416 4.690 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2cccc(Cl)c2Cl)o1 408958966 XPUISJMONSZZLS-AFPWNFEBSA-N 603.459 4.774 30 40 KJEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3ccc(Br)cc3)cc2)C1=O 409092068 SRMVKGPAOTUJKE-UYRXBGFRSA-N 516.413 4.986 30 40 KJEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OCC(=O)N3CCOCC3)cc2)cc1C(C)C 409286216 YIAZGOZLZFDNST-UHFFFAOYSA-N 554.647 4.624 30 40 KJEB COC(=O)COc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409302946 HLJBXTLFXKJGCW-UHFFFAOYSA-N 532.896 4.805 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 409362785 SQYWLWNQBRYFBW-UHFFFAOYSA-N 527.075 4.590 30 40 KJEB CCOc1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O 1531318260 AMGMYPWIECJIKR-OXPBTBPMSA-N 561.389 4.714 30 40 KJEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(=O)c(Cc4ccc(C)cc4)nn3c2=O)c(C)c1 1778719 PXPLNJGBROHPEB-CEUNXORHSA-N 573.678 4.684 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C2=C(N=3)c3ccccc3CC2)cc1 3771414 TXFFKUUHLVSAHD-HDFSHUSISA-N 506.627 4.892 30 40 KJEB C=CCN(C(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1)c1nc(-c2ccccc2)cs1 13100887 QLFDHQZBJSOMSO-UHFFFAOYSA-N 503.596 4.708 30 40 KJEB O=C(Nc1ccccc1)O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 82175016 AVTIEDKYBAUKNE-IEVQEWPMSA-N 662.629 4.725 30 40 KJEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N/c1nc2c(s1)CCCC2 100849900 HOUVCOKGURKNJO-UFGLDMCJSA-N 505.463 4.931 30 40 KJEB Cc1cccc(NS(=O)(=O)c2ccc3c(c2)C(=NN)c2cc(S(=O)(=O)Nc4cccc(C)c4)ccc2-3)c1 102415285 RUAJYVRJIVVYHT-UHFFFAOYSA-N 532.647 4.597 30 40 KJEB O=C(/N=C1\O[C@H]2[C@H](OC(=O)c3ccccc3)[C@H](COC(=O)c3ccccc3)O[C@H]2N1C(=O)c1ccccc1)c1ccccc1 104141066 SYIIGXVCTHRWNT-HDLLNJFLSA-N 590.588 4.532 30 40 KJEB CCOc1cc(Br)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)cc1OCC 150473242 MDTXSEUMNYDRFO-NDHXIXBKSA-N 682.659 4.984 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C2=C(N=3)c3ccccc3CC2)cc1 197694967 LMKIJJRQNCUYNW-JLKMOJGBSA-N 536.653 4.901 30 40 KJEB COc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc(I)c1OS(=O)(=O)c1ccccc1 408531755 QPEGGTJSENWEHQ-ZHZULCJRSA-N 592.436 4.959 30 40 KJEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N(C(C)C)C2=O)cc(I)c1OCC(=O)O 408907037 LDRWXXFRSSCJRD-DLIIZKKJSA-N 552.390 4.776 30 40 KJEB CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409305535 NCMWLUVXXNFOAM-KRWDZBQOSA-N 526.505 4.931 30 40 KJEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1O[C@@H](C)C(=O)OC 1531383643 OSDNFHDVXRWWQV-VBICMNQQSA-N 597.409 4.889 30 40 KJEB COC(=O)[C@H](C(=O)/C(O)=N/c1n[nH]c(=S)[nH]1)c1csc(-n2nc(-c3ccccc3)cc2-c2ccccc2)n1 1629329 VEKOERAWPIQDHH-IBGZPJMESA-N 545.606 4.557 30 40 KJEB CCCCCN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccc(OC)c(OC)c2)c2ccccc2S1(=O)=O 2233426 RYWFNMJDJCKPSI-UHFFFAOYSA-N 534.634 4.880 30 40 KJEB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)Nc1sc3c(c1C#N)CC[C@H](C)C3)n2CC 6152558 CDZHPGZVCKLTQU-INIZCTEOSA-N 545.756 4.875 30 40 KJEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1 102890178 VVRCXHGSQRVOMC-NMSSPVSYSA-N 548.617 4.977 30 40 KJEB C/N=C(\c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(=N\C)N(C)C)cc3)c(Cl)c2)cc1)N(C)C 104388212 SXDQWVMNPDKYIM-HESIJOAVSA-N 519.049 4.721 30 40 KJEB C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C 107589272 MCHIRJAKJARIJB-HSZRJFAPSA-N 507.660 4.947 30 40 KJEB Cc1cccc(OS(=O)(=O)c2cc3c(c([N+](=O)[O-])c2)-c2c(cc(S(=O)(=O)Oc4cccc(C)c4)cc2[N+](=O)[O-])C3=NO)c1 150378646 ZMOQTJSLICLHBA-UHFFFAOYSA-N 625.593 4.862 30 40 KJEB COC(=O)c1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)c2)cc1 216758233 ZGQQVZNUGAUVCI-OAHLLOKOSA-N 509.609 4.584 30 40 KJEB Cc1ccccc1[Sn](Cl)(SC(C#N)=NN=Cc1ccc(N(C)C)cc1)c1ccccc1C 263611798 XMKHMNYSZXVUHQ-UHFFFAOYSA-L 567.734 4.854 30 40 KJEB C#CCOc1c(I)cc(I)cc1/C=c1\sc2n(c1=O)[C@@H](c1cc(OC)c(OC)cc1Br)C(C(=O)OCC)=C(C)N=2 408766714 DMBQLZBIRVJZCC-XFBBMMLJSA-N 849.279 4.799 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCc2cccc(F)c2)c(OC)c1 408944643 GWKPQZGAHBTDNH-PZTKYJRTSA-N 657.095 4.587 30 40 KJEB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cc(Cl)c(OCc4ccc(C#N)cc4)c(OC)c3)c2=O)=N1 409032751 NDZOTFOMRLLVJC-UQDCTOEPSA-N 600.096 4.911 30 40 KJEB C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1cc(Cl)ccc1OC)C(C(=O)OCC)=C(CCC)N=2 409041987 WRJOOKYWMKEMRR-MKWGYRPRSA-N 553.080 4.805 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OCC)c1OS(=O)(=O)c1ccc(Cl)cc1 409073371 MNRXHZZFWTTXBV-OEAKJJBVSA-N 612.016 4.810 30 40 KJEB Cc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(/C=N/N5C(=O)[C@@H]6[C@H]7C=C[C@@H](CC7)[C@H]6C5=O)(c5ccccc54)[C@@H]3C2=O)cc1 409178107 FAERMICSJZWWDN-PGNUMITQSA-N 567.645 4.729 30 40 KJEB COC(=O)[C@H](C)Oc1c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409301938 CDPHQUCCNPSIDJ-HNNXBMFYSA-N 540.454 4.813 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1ccccc1C#N 409306878 SFUMDBOIOIBVIK-UHFFFAOYSA-N 532.354 4.962 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1F 409307047 RQZKSIYJJHNHOU-UHFFFAOYSA-N 568.359 4.668 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)OC)c(OC)c1 409331599 GPDQEWGYJQVLHV-UHFFFAOYSA-N 536.810 4.598 30 40 KJEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc1I 409383432 VAJRGMDIJFHLQX-MHWRWJLKSA-N 644.272 4.854 30 40 KJEB O=C(C1=C(O)C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@H]1c1cccc(Cl)c1)c1ccco1 6017146 BKZGNSSQOGXULK-FQEVSTJZSA-N 571.976 4.913 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 34771767 KOLPJJZAGXKRAN-IBGZPJMESA-N 515.639 4.777 30 40 KJEB COC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccsc1 100173693 HUIQBJDTHSNBHC-QPTUXGOLSA-N 562.619 4.643 30 40 KJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102550914 KFAKDBOVAUYAJF-VEZPTTSMSA-N 556.659 4.727 30 40 KJEB C=CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1I 150389757 KITLSCDANBPJSI-CBYYHRJHSA-N 786.426 4.980 30 40 KJEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(I)c1OCc1cccc(F)c1 408929649 MANAMNLLTOHNFC-JTNUTMTLSA-N 526.371 4.940 30 40 KJEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(OC)c(OCC#N)cc2Br)C1=O 408995255 BDPSGRVPZCHLAA-UNOMPAQXSA-N 515.385 4.904 30 40 KJEB CCCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(CC)C2=O)cc1OCC 409151942 CSZANXNSRGOZRO-VXQSOKKJSA-N 523.655 4.970 30 40 KJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OCC)c3)C2=O)cc1 409153030 HCSMQXNPUPZOPB-UDWIEESQSA-N 500.960 4.757 30 40 KJEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1OC 409236716 GTZFSPXOXPWQSP-WOJGMQOQSA-N 582.803 4.640 30 40 KJEB C=CCc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(OCC)c1OCC(N)=O 409286118 VRTRMHRCPCYUFT-UHFFFAOYSA-N 522.561 4.683 30 40 KJEB CCOC(=O)COc1c(OC)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1OC 409288812 JIQKDSMXWHHJPT-UHFFFAOYSA-N 557.559 4.660 30 40 KJEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCc1ccccc1Cl 409345788 NVGDGKFYKZASKA-UHFFFAOYSA-N 561.763 4.830 30 40 KJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1c(OCC(=O)O)ccc2ccccc12 1531131366 VKYIUPDHOKHUCQ-WKIKZPBSSA-N 508.372 4.955 30 40 KJEB COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1O 1531169790 GOJAHFIPAKDGDB-RMORIDSASA-N 556.198 4.658 30 40 KJEB CCCCOc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC 8441344 IXQOCDCVKLYIRQ-NDEPHWFRSA-N 548.636 4.921 30 40 KJEB CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1 9436419 NUMAXWZXACPGEW-MHZLTWQESA-N 531.609 4.892 30 40 KJEB CCOC(=O)c1ccc(/N=C2/NC(=O)/C(=C\c3cc(OC)c(O)c(Br)c3Br)S2)cc1 101524545 HFJCGKVQMFHUML-NTEUORMPSA-N 556.232 4.994 30 40 KJEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1 102483468 NDIPOFQETKIBMI-MOBKVPTQSA-N 536.562 4.940 30 40 KJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCCN(C)C)cc1OC 102484443 IAJSXMZPZKZYPG-ONQGDUAMSA-N 524.658 4.811 30 40 KJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(OC)c(OC)c1 102509920 DEEFNOHNHGYVRA-UUALVTFQSA-N 517.578 4.659 30 40 KJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OCC 102525452 FRRGCENNCQAQRK-NXLSWJSLSA-N 509.990 4.846 30 40 KJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C 102881063 YQNLXDZMQXDEHV-IUKMQXEJSA-N 509.603 4.846 30 40 KJEB 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(I)c1 408959138 YLXUCCGEAFBHKS-KLTFURLCSA-N 871.423 4.904 30 40 KJEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(OCC)c(OCC(=O)O)cc2Br)C1=O 408995352 BPQSOLAHQOKJLW-ODLFYWEKSA-N 548.411 4.855 30 40 KJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(OCC)c1OCc1ccc(C)cc1 409140067 PTAXWXYOPQTREJ-KOEQRZSOSA-N 536.650 4.596 30 40 KJEB CCCOc1ccc(Cl)cc1/C=C1/S/C(=N\c2cccc(C(=O)N3CCOCC3)c2)N(C)C1=O 409164450 IQZZKGDRUFSREB-GUYNSBPLSA-N 500.020 4.835 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(Br)o1 409276450 RIEMWZUVHMSTCR-UHFFFAOYSA-N 503.976 4.722 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC(C)=O)c(OC)c1 409311051 DVFCEXKUCZFOII-UHFFFAOYSA-N 506.784 4.971 30 40 KJEB C[C@H](Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-])C(=O)O 409315127 IKOQPESHFFEBRL-AWEZNQCLSA-N 543.374 4.849 30 40 KJEB Cc1ccccc1NC(=O)COc1ccc(-n2c(C)cc(C=Nn3c(O)nc4ccccc4c3=O)c2C)cc1 409365554 YKVPKOXUOQJKBI-UHFFFAOYSA-N 521.577 4.718 30 40 KJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 409406524 KIHSVSFWQOOQIQ-WZBLMQSHSA-N 530.762 4.731 30 40 KJEB COC(=O)COc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Br)cc1OC 1531135997 IKPWDYNKDOWVEM-RAWMCFOBSA-N 581.261 4.662 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(=O)OC)c(OC)c1 1531325294 KUJMGWMQXFVGBZ-LGXUHMPSSA-N 581.261 4.878 30 40 KJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OCC)c(OC)c2)cc1 16734873 VKLVOQWSDYPQRU-AREMUKBSSA-N 508.615 4.579 30 40 KJEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCc3ccc(C)cc3)c(OC)c2)c1 20219611 BJUQRWBIBMJLNE-NDEPHWFRSA-N 530.621 4.731 30 40 KJEB CCOc1cc(/C=N/N2C(=O)c3cccc4cccc(c34)C2=O)cc(I)c1OCC 59484486 GPSVZRYAEZEHDS-DHRITJCHSA-N 514.319 4.872 30 40 KJEB Cc1ccc(S(=O)(=O)OC[C@@H]2OC[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1 85897600 DHQKUKUEQIGBNB-XFBWMNOSSA-N 630.671 4.776 30 40 KJEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C 108244981 HADHLHXZDRJLBH-HSZRJFAPSA-N 552.726 4.976 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl 112265437 PRMGCTBFPPIGEH-AWEZNQCLSA-N 548.452 4.779 30 40 KJEB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)ccc1OCc1ccccc1C#N 409145153 MQZGUAOFUPODKG-QRQIAZFYSA-N 584.654 4.657 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)cc1OC 409154699 OECKBFGDCUXICI-ODLFYWEKSA-N 547.452 4.867 30 40 KJEB O=C(COc1c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-])N1CCOCC1 409290373 SIUJHQMARUGVEO-UHFFFAOYSA-N 615.952 4.764 30 40 KJEB COc1cc(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OC(C)C 409291777 RABSMYABSJFJOF-UHFFFAOYSA-N 509.198 4.908 30 40 KJEB COC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1OC 409299282 ZFNAKTWHTGHVGI-KRWDZBQOSA-N 527.533 4.649 30 40 KJEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(=O)OC(C)C 409306256 PIVPZNVZEHQQLW-UHFFFAOYSA-N 642.288 4.937 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC(=O)OC)c2ccccc12 409321823 JVAIHSYZMPTGBK-OAHLLOKOSA-N 509.404 4.991 30 40 KJEB CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC#N 409324541 URNFLHVYJXYABX-CQSZACIVSA-N 528.363 4.764 30 40 KJEB COc1ccc2c(c1)c(CC(=O)OCC(=O)Nc1ccccc1C#N)c(C)n2C(=O)c1ccc(Cl)cc1 3287695 KHCDYVBOOOMTAM-UHFFFAOYSA-N 515.953 4.896 30 40 KJEB Cc1ccc(C)c(Nc2nc(N/N=C/c3cc([N+](=O)[O-])c(Cl)cc3Cl)nc(N3CCOCC3)n2)c1 6244705 GAUCYFHZFCXDLT-BRJLIKDPSA-N 517.377 4.730 30 40 KJEB COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)cc(Br)c1O 97968186 NUZKTGYZOWHRPP-QKFKETGDSA-N 551.393 4.660 30 40 KJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccco2)cc1OCC 102869310 XKWPELCPDFGZIV-CZNAVJSXSA-N 519.550 4.860 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(C(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 110156421 XBAJDHPTLGJRCY-GTWFGUSFSA-N 565.091 4.596 30 40 KJEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1 408776509 OTABGMVQFSCSLS-HRLSHZPLSA-N 566.704 4.670 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\S[C](Nc3cc(Cl)ccc3OC)NC2=O)cc1OC 408810105 IXIMPCDKCSVWKH-UHFFFAOYSA-N 508.801 4.895 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCc5ccc6c(c5)OCO6)cc4)c(=O)n32)cc1 408857659 PDVVHTKWEMTWMR-DDIUQFJASA-N 610.688 4.671 30 40 KJEB COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OCc5ccccc5C#N)c(OC)c4)c(=O)n32)cc1 408858119 JTCWFKBRVQFOOL-IVQFASICSA-N 609.704 4.655 30 40 KJEB Cc1ccc(S(=O)(=O)N/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Br)c2)cc1 408887147 OJAPURZTPCZKIS-WSDLNYQXSA-N 535.332 4.679 30 40 KJEB CCOC(=O)COc1ccc(Br)cc1/C=C1\S/C(=N\c2ccc(OC)cc2)N(CCOC)C1=O 408930932 FAQBMZTZWYFGAM-ZHUSSGSBSA-N 549.443 4.650 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc(C)cc2)c(I)c1 408949021 LGKXBRDFOQKEHS-MCOUPYJHSA-N 714.557 4.699 30 40 KJEB C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(I)cc3)c(OC)c2)C1=O 409046211 JORWSSWBTGEMSY-XDHOZWIPSA-N 505.333 4.548 30 40 KJEB COC(=O)[C@H](C)Oc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 409298624 PFKRLLWNIFGQDC-HNNXBMFYSA-N 557.401 4.937 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@H](C)C(=O)O)c([N+](=O)[O-])c1 409302221 IDQIMUGNFHUGTC-GFCCVEGCSA-N 551.781 4.797 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(O)c(OC)c1 409311187 DQGWEEPYEIPHSB-LLVKDONJSA-N 556.198 4.874 30 40 KJEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1OC(C)=O 409405053 SKLZUGUWDXNAEW-UHFFFAOYSA-N 553.356 4.874 30 40 KJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cc1 8857644 HWJJOMQLNBOZFE-HHHXNRCGSA-N 504.627 4.675 30 40 KJEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccc(Cl)c(Cl)c2)cc(OC)c1OC 18199915 FOFGBTGWAGCDTB-QKVFXAPYSA-N 516.385 4.609 30 40 KJEB COc1cccc([C@@H]2C3=C(C[C@@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3nc(C(F)(F)F)nn32)c1 22821965 NHVGPJFWHMAIOO-IVZQSRNASA-N 500.477 4.738 30 40 KJEB Cc1cccc(C)c1-n1c(SCc2ccc(C#N)cc2)nnc1-c1cccc(S(=O)(=O)N(C)C)c1 25390098 DNKGYNMLTCCNON-UHFFFAOYSA-N 503.653 4.965 30 40 KJEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 70672855 YPTHWRWDYUNCCA-OLGCIBLLSA-N 631.770 4.620 30 40 KJEB biogenic Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(OCc3ccccc3)cc2)s1 97953063 XSKKJTFLXCVTPO-RUZDIDTESA-N 541.585 4.980 30 40 KJEB COC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@@H]1c1ccc(F)cc1 100155812 PTBJKMYGZGXNBI-OPXMRZJTSA-N 544.554 4.712 30 40 KJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@H]3c3ccccc3F)sc2c1 102657086 ACZZESVUOUZRCO-ZHHPLPSFSA-N 518.522 4.842 30 40 KJEB COc1cc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCCN(C)C)cc(OC)c1OC 102879319 OOZTYSMINOMAEH-MIOXIQPJSA-N 574.674 4.973 30 40 KJEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)ccc1OCc1ccccc1 102891100 NOJATTSPKCYOOO-DFXXOVSGSA-N 545.588 4.504 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1 408799898 JDLIHTZGIXKBQM-ZEKHAJRLSA-N 695.510 4.590 30 40 KJEB COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)/C(=C/c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)o2)C1=O 408832548 ZMDSVGIMQPEBPW-ZVHZXABRSA-N 541.025 4.906 30 40 KJEB O=C1/C(=C/c2ccc(O)c(I)c2)SC(=Nc2ccccc2)N1C[C@H]1CCCO1 408965924 XPBCPWLFSBSQIS-RSXMSRJQSA-N 506.365 4.780 30 40 KJEB 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 409049115 QCBJPEHCCBUSEH-CJIXEESDSA-N 797.462 4.681 30 40 KJEB CCc1ccc(N2C(=O)/C(=C/c3ccccc3OCc3ccccc3C#N)N(CC(=O)OC)C2=S)cc1 409056122 GJCVBILVCIENTH-XYGWBWBKSA-N 511.603 4.847 30 40 KJEB C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc24)C(C(=O)N(CC)CC)=C(C)N=3)cc1OCC 409101543 YCXNVTJMAJOAPM-LHMNITIUSA-N 609.748 4.676 30 40 KJEB C#CCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1I 409264727 PRSNUYVWNKGMKC-NDENLUEZSA-N 684.293 4.529 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1O[C@H](C)C(=O)OC 409313293 IMRYIBGRMFHRKR-CYBMUJFWSA-N 610.259 4.995 30 40 KJEB C[C@@H](Oc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1Br)C(=O)O 1531128419 OBTLDQLWOMSSLH-UNBWZSTCSA-N 551.235 4.953 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc(OC)c1OCC(=O)O 1531226854 KSFRCQTZXYRSJI-LPUHGPTISA-N 567.234 4.789 30 40 KJEB C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CCC[C@@H]3C(O)(c3ccccc3)c3ccccc3)C(=O)O[C@@H]1C2 12883089 LQHLZZKYYXMPRY-YHRZKWCGSA-N 501.667 4.914 30 40 KJEB CCOc1cc([C@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1OCC 29748995 JZZKQOAYPYWODH-QHCPKHFHSA-N 547.490 4.709 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 97994922 SOILPGLGRHODEJ-INIZCTEOSA-N 533.576 4.642 30 40 KJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCN(C)C)cc1 102691199 RVMYMDPIJOKTTL-TXTDGAROSA-N 514.622 4.956 30 40 KJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 102699058 LVNGZVRYPAMHDT-JBCNATCCSA-N 522.579 4.662 30 40 KJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(O)c(OC)c3)sc2c1 102890311 XIEFKCCMEKLTMM-FWOIGAHVSA-N 544.585 4.969 30 40 KJEB C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)cc1)S(C)(=O)=O 408547797 NAQILSBRYMWJAB-UHFFFAOYSA-N 534.059 4.654 30 40 KJEB COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OCC#N)c(Br)c4)c(=O)n32)c1 408771970 LYYZMCJTTFQRCV-ZGOFBEGVSA-N 615.509 4.547 30 40 KJEB C#CCN1C(=O)S/C(=C/c2cc(I)c(OCc3cccc(F)c3)c(OC)c2)C1=O 408916462 CSGPNMPJTKQKTL-WOJGMQOQSA-N 523.323 4.687 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(C)n(-c2ccc(I)c(C)c2)c1C 408947419 JFLIRFLMLLUMTJ-CWQXXQLSSA-N 701.562 4.528 30 40 KJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OC)c3)C2=O)cc(OCC)c1OC 409174985 XCKJVRMCOYOANE-CIAFOILYSA-N 545.013 4.937 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1c(C)cc(I)cc1C 409356976 HSFFYOJIUMPLIT-UHFFFAOYSA-N 595.894 5.000 30 40 KJEB N#Cc1cccc(NC(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3ccc4ccccc4c3)C2)c1 4258888 GHTLFIBIXBWORE-GBXCKJPGSA-N 503.562 4.777 30 40 KJEB biogenic,in-vitro CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Br)c2)cc1Cl 8982888 OZHSMQGADAWBLO-HXUWFJFHSA-N 507.812 4.641 30 40 KJEB CC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2cccc(Cl)c2)nc1C 9425086 MESGJOGXEAUNRP-FQEVSTJZSA-N 510.955 4.862 30 40 KJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccc(O)cc1 9436092 AELAMUPXMNITAQ-UUALVTFQSA-N 500.595 4.735 30 40 KJEB COc1ccc(C/N=C2\S[C@@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2Cc2ccc(OC)cc2)cc1 9850859 YROBBDLPOJFFDT-HZVWYJMBSA-N 507.587 4.872 30 40 KJEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 14361364 IPQIPJCSXCPQII-KBKYJPHKSA-N 510.450 4.539 30 40 KJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccc(Br)c1 20080329 VJMCOZXJRAAWIN-JOCHJYFZSA-N 501.421 4.686 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 95891999 AYUCVPRHKAWELN-SANMLTNESA-N 501.583 4.904 30 40 KJEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N(CC(C)C)C2=O)cc(I)c1OCC(N)=O 97959662 UGHMEKXKPWROCR-LNRHWRBOSA-N 579.460 4.814 30 40 KJEB O=C(C[C@H]1S/C(=N/S(=O)(=O)c2ccc(F)cc2)N(c2ccccc2)C1=O)Nc1ccc(Cl)cc1 100972722 DWEPGMFXQXXJGS-NUIVBQGBSA-N 517.991 4.701 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@@H]2c2cccc(OCC)c2)nc1C 101278346 HOSKKYPIHNQJKS-AYWGPLOBSA-N 562.600 4.591 30 40 KJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3ccc(OC)c(OC)c3)sc2c1 102857900 HPUROXKCOHGSHJ-AYWGPLOBSA-N 502.548 4.948 30 40 KJEB O=[N+]([O-])c1ccc(COc2ccccc2/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCCCC3)[nH]2)cc1 408728025 UTUDDRKPYRKECC-VUTHCHCSSA-N 524.585 4.961 30 40 KJEB CCOc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 408757198 VVJPEUXCWLDVOU-JCMHNJIXSA-N 525.564 4.653 30 40 KJEB C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c1 408786374 IQSILURORJOLCM-RWDZFFNTSA-N 566.704 4.670 30 40 KJEB C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1)C(C(=O)OCC)=C(c1ccccc1)N=2 408818769 QOANXDRCIAVYMP-LMKKRCETSA-N 599.506 4.710 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(-c5ccc(C)cc5[N+](=O)[O-])o4)c(=O)n32)cc1 408859043 VFIOUWIWRUFONX-YNMQQHPQSA-N 585.638 4.840 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)c(Br)c3)c(=O)n2[C@@H]1c1cccs1 408913480 MQCGPPLSZXVXGS-GJISQHIDSA-N 606.523 4.662 30 40 KJEB C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C1=O 409047588 OTHKGVLRLSRMAD-WOJGMQOQSA-N 503.330 4.614 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1 409067235 OQNCUGDKPAPZFP-NLRVBDNBSA-N 590.654 4.955 30 40 KJEB CCOC(=O)COc1c(I)cc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc1OC 409251785 WEVMEZRWRHUXBS-XXZJRBTDSA-N 596.443 4.874 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OCC)c(OCC)c1 409323866 PYXVTCFJTVUPQY-UHFFFAOYSA-N 530.419 4.724 30 40 KJEB Cc1ccc(COc2c(Br)cc(C=Nn3c(O)nc4ccccc4c3=O)cc2[N+](=O)[O-])cc1 409360088 OVLTVRNZONGYMI-UHFFFAOYSA-N 509.316 4.542 30 40 KJEB CCOc1c(I)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 409404155 OIEIVJSDSOLIMB-UHFFFAOYSA-N 525.346 4.958 30 40 KJEB COc1ccc2occ([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccc(OC)c(OC)c3)C5=O)c(=O)c2c1 604404304 BUMDKTOURRSFEI-FBFXLOEOSA-N 526.497 4.876 30 40 KJEB biogenic CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1OCC(=O)OC 1531269826 MDLKYXXZEWOEMB-OBPDLJBASA-N 506.784 4.760 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(OC(C)=O)c(OCC)c1 1531340890 RAYNARQIPIGUIU-BRJLIKDPSA-N 598.235 4.922 30 40 KJEB CCOC(=O)C1=C(C)N=C2SC(/C(O)=N/c3ccc(C(=O)OCC)cc3)=CC(=O)N2[C@@H]1c1ccc(OC)cc1 1442302 BIMPKYYJBDPSLL-XMMPIXPASA-N 549.605 4.867 30 40 KJEB 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 8827110 RMAUASLUFWSIRH-XMMPIXPASA-N 518.614 4.581 30 40 KJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1C 97951446 DGKXDBVARHTHLH-SANMLTNESA-N 540.657 4.730 30 40 KJEB COc1ccc(NC2=C(n3nnc4ccccc43)C(=O)C(Nc3ccc(OC)cc3)=C(n3nnc4ccccc43)C2=O)cc1 100801637 WHLJWFQHCXLGLG-UHFFFAOYSA-N 584.596 4.607 30 40 KJEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 101316828 UVTXPEIDGHDEGZ-AUGDDYMYSA-N 539.384 4.693 30 40 KJEB N#CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccncc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12 101370437 ZAZCTYJSEIKFAA-GGKJBDKJSA-N 552.590 4.966 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(I)cc1C(C)C 150592486 KMHRLGPCDIWUBG-UHFFFAOYSA-N 635.528 4.870 30 40 KJEB C=CCSc1nnc(NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccc(C)cc2)s1 224977087 AABBSKYFVJGMHW-UHFFFAOYSA-N 509.078 4.920 30 40 KJEB O=C1NC(=Nc2ccc(I)cc2)S/C1=C/c1cc(Br)ccc1O 408751755 BGAQMIKNKZCLQU-RIYZIHGNSA-N 501.143 4.651 30 40 KJEB C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OC)c(OC)c1)C(C(=O)OCC)=C(c1ccccc1)N=2 408766254 SWBYXOOZAUTAJC-PVPFEYIBSA-N 582.678 4.518 30 40 KJEB NS(=O)(=O)c1ccc(/N=C/c2ccc(CN(Cc3ccc(Cl)cc3)S(=O)(=O)c3ccccc3)o2)cc1 408828130 LOJZKXLOEIFBCC-LQKURTRISA-N 544.054 4.722 30 40 KJEB C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc24)C(C(=O)N(CC)CC)=C(C)N=3)c1 409090436 PLWFZRQJQNPXBG-PVPFEYIBSA-N 567.711 4.830 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(I)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OCC 409277395 BSJZUMQWKHMRHQ-CQSZACIVSA-N 642.288 4.937 30 40 KJEB COc1c(Br)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409285641 WMMBQUMIDMSIAT-UHFFFAOYSA-N 524.169 4.844 30 40 KJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC#N 409288045 CCMRBFVGGBTZLA-UHFFFAOYSA-N 549.179 4.738 30 40 KJEB CCOC(=O)COc1c(Br)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409306136 PJWKZPNAIXZHIU-UHFFFAOYSA-N 596.232 4.777 30 40 KJEB CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(=O)N1CCOCC1 409325821 BMVKGLUXMUZXKZ-KRWDZBQOSA-N 697.368 4.796 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(O[C@H](C)C(=O)O)c(OC)c1 1531177727 ASNFQLGDCBOQPJ-BTQGWNRHSA-N 567.234 4.617 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n(CC(=O)OC)c2ccccc12 1531309862 JVAIHSYZMPTGBK-OWAQKBPCSA-N 509.404 4.991 30 40 KJEB COc1ccc(CCC(=O)N[C@]2(C(F)(F)F)C(=O)N(Cc3cc(OC)cc(OC)c3)C3=C2C(=O)CC(C)(C)C3)cc1 1886702 XGAPVCXDCVYLHJ-LJAQVGFWSA-N 574.596 4.748 30 40 KJEB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)OCc3nc4ccccc4c(=O)n3CC#N)cc12 3422106 FFPUDWOKNWVLLA-UHFFFAOYSA-N 503.971 4.698 30 40 KJEB CCOC(=O)c1ccc(/N=C/c2cc(I)cc(I)c2O)cc1 95719303 LBSYTOQOYVWHII-DJKKODMXSA-N 521.092 4.529 30 40 KJEB COc1ccc(/C=N/OCc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@H]4c2ccc(OC)cc2)cc1 101099734 LQVDZDCTVCFDLH-KEENISDJSA-N 539.592 4.860 30 40 KJEB Cc1ccccc1NC(=O)C[C@@H]1S/C(=N/S(=O)(=O)c2ccc(Cl)s2)N(c2ccccc2)C1=O 101218925 ADDUDLFEQNJZEO-WAVOGARWSA-N 520.057 4.932 30 40 KJEB O=C1C(=O)N(c2nnc(SCc3ccccc3F)s2)[C@@H](c2ccc(O)cc2)/C1=C(\O)c1ccco1 102867904 APGLGPMUBFLIFA-WOOAAIBNSA-N 509.540 4.894 30 40 KJEB O=C(/N=C1/N=C2C=CC(I)=CN2Cc2ccccc21)c1cc(F)c(F)c(F)c1F 102945047 PYICYFNLQGQKFN-ZXVVBBHZSA-N 511.216 4.890 30 40 KJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1cccc(Br)c1 104192398 ABLINDFOFIEBSR-HOGKFDNTSA-N 502.405 4.860 30 40 KJEB CN1C[C@H](c2cc(Cl)c(OCc3ccccc3C#N)c(Cl)c2)[C@@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 408563522 ATJATVFZWQEBSR-DETVKUJNSA-N 523.376 4.966 30 40 KJEB COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Br)c1OCc1ccccc1C#N 408902570 KFAUUIDAJDFFQB-UUYOSTAYSA-N 518.392 4.679 30 40 KJEB C#CCOc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1I 409286563 QHRGZHUCCNGIMB-UHFFFAOYSA-N 564.221 4.955 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccccc2)nc1C 703186 JXGCVLKTBXUDTC-SZNDQCEHSA-N 504.564 4.735 30 40 KJEB O=C(/N=C/NOCc1ccc(Cl)cc1Cl)C1=NO[C@@H](CNc2ncc(C(F)(F)F)cc2Cl)C1 12956410 ZQLMWOJUILKAGL-CYBMUJFWSA-N 524.714 4.894 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C 14133850 PNGSUWFAFXJIJN-JOCHJYFZSA-N 514.051 4.984 30 40 KJEB CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C(=O)OC)cc3)CC(=O)N2Cc2ccc3c(c2)OCO3)cc1 97968919 ZYURILSXRPUYPB-XIEXQXBSSA-N 589.626 4.539 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(OC)c(OC)cc1OC 100575837 METZIKDRXPXCDU-KWMCUTETSA-N 537.609 4.654 30 40 KJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)cc1OCC 102890067 SGUIRXDCDSDEKC-FZIYRNTBSA-N 514.578 4.824 30 40 KJEB C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1I 150497136 OKGGDHMVUOIZEP-XOYGFPHKSA-N 742.373 4.581 30 40 KJEB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]3[C@@H]3C=C(C(=O)c4ccccc4)C=CN32)cc1Br 253487492 LBPJACZUUPIXHK-LQVFFPTPSA-N 641.474 4.607 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc(F)cc2)c(Br)c1 408948039 KBXWZYSMGAHQBN-RMTYXQARSA-N 671.520 4.688 30 40 KJEB C#CCOc1c(I)cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1OCC 409074372 QIDVALHOGFVZEH-UHFFFAOYSA-N 589.426 4.590 30 40 KJEB COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc(Cl)c1OCC(N)=O 409290492 TZWDWUHKXACSAM-UHFFFAOYSA-N 537.359 4.871 30 40 KJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(N(C)C)cc3O[C@H](C)C(=O)O)cc12 409296173 HIWONKJWDCBQDH-QGZVFWFLSA-N 526.549 4.618 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)Nc2ccc(Cl)cc2)c([N+](=O)[O-])c1 409301580 AZCSIWSHPHRMHZ-UHFFFAOYSA-N 570.787 4.929 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)OCC)c([N+](=O)[O-])c1 409318484 YKELXUKIVMOJOY-HNNXBMFYSA-N 545.390 4.622 30 40 KJEB CCOc1c(OC)cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409333868 KAQCRSRZXCIQML-ZDUSSCGKSA-N 503.353 4.870 30 40 KJEB O=S(=O)(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 1565682951 NGGVBBZAKNJBGS-UHFFFAOYSA-N 514.153 4.930 30 40 KJEB CC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(C)c(Cl)c3)N(C[C@H]3CCCO3)C2=O)cc1 13096251 ZQVQSGAMACUAQW-YFNYNACISA-N 500.020 4.990 30 40 KJEB O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2)N1N=C(C(F)F)C[C@@]1(O)C(F)F 36011647 SXMDNLGPIURYOA-CRPGXEFLSA-N 513.801 4.618 30 40 KJEB C=CCNC(=O)/C(=C/c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1)NC(=O)c1ccc(Br)cc1 59222130 BNYGDIZQCBYIPM-ULJHMMPZSA-N 555.450 4.598 30 40 KJEB COc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC 70672427 WEWYRAGVHGPOHY-AREMUKBSSA-N 540.657 4.586 30 40 KJEB biogenic C=C(C)COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1 96221563 WPQAWTBDRHNPOW-QGZVFWFLSA-N 502.475 4.678 30 40 KJEB biogenic COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 101311712 BCSWIOCVTWPVTG-WYODYAEOSA-N 552.518 4.577 30 40 KJEB COC(=O)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)Nc3ccc(F)c(Cl)c3)n(-c3ccc(C(C)C)cc3)c2=O)cc1 102964036 FRCPGJAEPGMEFN-UTUZSCQESA-N 576.049 4.743 30 40 KJEB C[C@H]1C[C@H](C)CCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1 150389847 CJOQVCNCIZFZAE-NYFSNJMSSA-N 679.756 4.809 30 40 KJEB C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC 408834926 VMVXSXSOMBCETK-ZDQFFALBSA-N 597.531 4.833 30 40 KJEB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 409161568 VVACYJLWIVZGRI-MSXFZWOLSA-N 565.585 4.788 30 40 KJEB CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])cc(I)c2O)S/C1=N/c1ccc(OC)cc1 409249068 JHAZXEICELAFOU-IQLOBFSESA-N 525.324 4.538 30 40 KJEB CCOC(=O)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1I 409283989 SOXNYHQCWVLDPZ-UHFFFAOYSA-N 559.404 4.873 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)Nc2ccccc2F)c1 409285459 NWKDKRPTXKSIRP-UHFFFAOYSA-N 523.362 4.760 30 40 KJEB COc1c(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Br 409302256 CKNGXVRJVSNKHY-UHFFFAOYSA-N 530.014 4.883 30 40 KJEB CCOC(=O)c1sc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2CC)c(C#N)c1C 409386728 XBVWNHVUXFKSCS-UHFFFAOYSA-N 520.036 4.680 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1OC 1531163196 PVQHLUSEEIUEKQ-NODVXYSWSA-N 530.419 4.678 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OC(C)C)c([N+](=O)[O-])c1 1531333397 MCDOXXORMBFUBV-LGJNPRDNSA-N 545.390 4.622 30 40 KJEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCC(=O)Nc1ccccc1 1531382570 OHCKVFWTCBOLMH-ZCTHSVRISA-N 504.546 4.972 30 40 KJEB C=CCOc1ccc(/C=C2/SC(=O)N(CN3CCN(c4cccc(Cl)c4)CC3)C2=O)cc1OC 20266170 CHYJYNCZKGIVGH-HZHRSRAPSA-N 500.020 4.729 30 40 KJEB COc1ccc(Nc2nc(N/N=C/c3cc(Br)c(O)cc3O)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1 49917706 GWDOFAKAQBJYJZ-BRJLIKDPSA-N 567.360 4.895 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@H]2c2cc(OC)c(OC)c(OC)c2)nc1C 102864430 DUOVLZZVFPSDAP-HOGKFDNTSA-N 582.631 4.597 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 105517622 FEEZZTZFXXMPEA-MRWVFDTMSA-N 609.704 4.656 30 40 KJEB CCOc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccccc1 105669092 QJHIYCCZJGSZDF-TWKHWXDSSA-N 539.596 4.516 30 40 KJEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1OC 111495365 AJPXVTLTEAKZFL-RYOBIWAXSA-N 576.715 4.721 30 40 KJEB CC(=O)[C@H]1CC[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@]12C 118918259 XILLHXCTVDJURI-ILFLUCGZSA-N 595.693 4.738 30 40 KJEB C#CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(F)cc1)C(C(=O)OCC)=C(c1ccccc1)N=2 408799964 MCMPZJJUWBCTGY-ZYSRDMNZSA-N 573.045 4.740 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(-c5cc([N+](=O)[O-])ccc5C)o4)c(=O)n32)cc1 408851164 VSMRNHSIMPXSHY-ASZNLBCTSA-N 585.638 4.840 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OCC 408928199 XEMPELKWWANYRG-ZRYJBNJPSA-N 596.705 4.908 30 40 KJEB 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(OCC)c1 408958984 XRBKCQYWYOCILA-QBJCGTOJSA-N 820.550 4.819 30 40 KJEB C#CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cccc1OC 408980299 FKDUIGGWUVBNEJ-LMKKRCETSA-N 585.081 4.610 30 40 KJEB CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1O[C@H](C)C(=O)O 409309817 MUDYDHWWQVSTQX-LSDHHAIUSA-N 516.392 4.805 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)OC(C)C 409316034 KKHVXMUPDUCMRM-OAHLLOKOSA-N 545.390 4.793 30 40 KJEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)O 409316786 MKTBXTLTIUUODB-UHFFFAOYSA-N 573.400 4.859 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O[C@@H](C)C(=O)OC 409321178 GVCAQJTWUHRVMK-GJZGRUSLSA-N 516.392 4.504 30 40 KJEB COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)ccc1O 648904 FGSASVTWXCQRNZ-XHCCPWGMSA-N 507.583 4.731 30 40 KJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 8383718 ZPJQFFRJGRDOJG-DCFHFQCYSA-N 518.654 4.608 30 40 KJEB COc1ccc(CCNC(=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 70705401 PXWJXRKZSOAIFC-ZDRSBTPASA-N 579.734 4.509 30 40 KJEB biogenic COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 100588200 GISPTWUKSWFRMN-DWXRJYCRSA-N 556.999 4.817 30 40 KJEB FC(F)(F)c1cccc(Nc2nc(N/N=C/c3ccc(Br)cc3)nc(N3CCOCC3)n2)c1 101063435 OFLOQSTXPIVAAV-LGJNPRDNSA-N 522.329 4.679 30 40 KJEB CCOc1cc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)ccc1OC(C)=O 101220721 KMRCEVYLDBAGEQ-RCRUUEGKSA-N 579.646 4.579 30 40 KJEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1 101317528 FYSRRDDCFNVSBP-DSUZULOTSA-N 543.066 4.599 30 40 KJEB Cc1cc(Br)c(N=c2nc(N/N=C\c3ccc(Cl)cc3)[nH]c(N3CCOCC3)n2)cc1Cl 408720069 XBNLRBDMHJXDBU-ROTLSHHCSA-N 537.249 4.697 30 40 KJEB O=C(Oc1ccc(/C=N/Nc2nc(=Nc3ccccc3)[nH]c(=Nc3ccccc3)[nH]2)cc1)c1ccc([N+](=O)[O-])cc1 408723977 BNNPCJBBMOSUNP-NDZAJKAJSA-N 546.547 4.776 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCc3ccccc3C#N)c(=O)n2[C@@H]1c1ccc(C)cc1 408829627 OHAKFTBADYHCDS-USDTVRPUSA-N 579.678 4.566 30 40 KJEB C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(I)c2)C(=O)NC1=S 408903308 QNXJZAOYVZSDEY-OVCLIPMQSA-N 573.239 4.990 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Cl)c3OCC#N)c(=O)n2[C@H]1c1ccccc1OC(C)C 408946716 ZNDPRGMPDJMIKH-MFUBYVTQSA-N 586.497 4.795 30 40 KJEB CCCN1C(=O)/C(=C/c2cc(I)c(OCc3ccccc3C#N)c(OCC)c2)NC1=S 409076621 BGBSPGRNLCAZQO-ODLFYWEKSA-N 547.418 4.608 30 40 KJEB C#CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cc1OCC 409096696 GKNXQBGZWJLLMW-KGENOOAVSA-N 559.438 4.934 30 40 KJEB COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1I 409279435 HNLDYSDBCFGLCR-MRXNPFEDSA-N 559.404 4.871 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409287694 YCNXDVFNDRFIPT-QGZVFWFLSA-N 556.531 4.939 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(=O)OC(C)C)c(OC)c1 409301759 CBYJLLJSXHXTAL-UHFFFAOYSA-N 628.261 4.547 30 40 KJEB CCOC(=O)[C@H](C)Oc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 1531197202 GRBYGQAZTCJNAT-JIAMHWFNSA-N 530.419 4.678 30 40 KJEB COc1cc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2ccnc2)cc(Br)c1O 702977 KYPBJJPPQOSXLG-QFIPXVFZSA-N 552.381 4.775 30 40 KJEB COc1cc(OC(=O)c2cccc(Br)c2)ccc1/C=N/Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1 8453659 GKEYQOODGOCMGS-UXHLAJHPSA-N 604.465 4.888 30 40 KJEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccnc3)cc2)c1 9462527 NBTPMUSZWLDJEV-MHZLTWQESA-N 508.578 4.834 30 40 KJEB COc1cc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)cc(OC)c1OC 16943661 ZBQNSFRZWLHTSK-OAQYLSRUSA-N 505.596 4.653 30 40 KJEB COC(=O)C1=C(C)N(c2cc(C)cc(C)c2)/C(=C\c2ccc(OCC(=O)NCc3ccccc3)cc2)C1=O 100274949 HGQFDBPWUXQUTN-PKAZHMFMSA-N 510.590 4.876 30 40 KJEB C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@]23C(=O)Nc2ccccc23)c1 101346261 YBNVSQGTINUZTM-NZWZHHCMSA-N 540.019 4.919 30 40 KJEB O=C(C1=C[C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1 103552642 OFAQWAKBQTWRLJ-ROXDYWFKSA-N 571.402 4.966 30 40 KJEB C#CCOc1c(Br)cc(Cl)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OCC)cc1)C(C(=O)OCC)=C(C)N=2 408832770 IYSBAVQPKXFVQJ-YMSBRDKKSA-N 615.933 4.625 30 40 KJEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)O)c(Br)c2)C1=O 409165897 ADDOCMKUKGMDQX-FRKPEAEDSA-N 507.749 4.674 30 40 KJEB CCOC(=O)[C@H](C)Oc1ccc2ccccc2c1C=Nn1c(C)nc2ccc(Br)cc2c1=O 409285881 XUUBNJIKGFSNEM-HNNXBMFYSA-N 508.372 4.833 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(O)c(I)c1 409289637 OBWMBSXTDFODHQ-UHFFFAOYSA-N 624.014 4.518 30 40 KJEB CCOC(=O)COc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC 409299012 QLZZPFUJBCEGOA-UHFFFAOYSA-N 550.837 4.943 30 40 KJEB O=C(COc1c(Br)cc(Cl)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O)N1CCOCC1 409299461 SSCHSILRENSKOC-UHFFFAOYSA-N 587.902 4.980 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)OCC)c(OCC)c1 409300770 BCJDTAKRDYKGHG-UHFFFAOYSA-N 550.837 4.988 30 40 KJEB C[C@H](Oc1ccc([N+](=O)[O-])cc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O)C(=O)O 409331677 HEYKOSDJSJINJZ-AWEZNQCLSA-N 543.374 4.849 30 40 KJEB O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2ccc(Br)cc2Br)c([N+](=O)[O-])c1 409349860 VCWUZJJJLAAPMD-UHFFFAOYSA-N 574.185 4.997 30 40 KJEB C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 409357993 SMUUHSNROARDKH-UHFFFAOYSA-N 500.511 4.599 30 40 KJEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc1OCC 409376191 VQURVUVBTJVITH-LDADJPATSA-N 515.429 4.806 30 40 KJEB COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cc(OC)c(OC)cc3OC)CC(=O)O4)C2=O)cc1OC 604405387 RSSOIIOWYVJYHB-BRAJCTNISA-N 518.518 4.787 30 40 KJEB biogenic CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1O[C@@H](C)C(=O)OC 1531303391 GVCAQJTWUHRVMK-ZXMFKWPASA-N 516.392 4.504 30 40 KJEB O=C(NC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccccc1OC(F)(F)C(F)F 8750217 VOAJEGWVUNKMKC-UHFFFAOYSA-N 528.812 4.663 30 40 KJEB CCN1CCN(c2ccc(/N=C/c3ccc(OC(=O)c4cc(OC)c(OC)c(OC)c4)c(OC)c3)cc2)CC1 9934842 UIKHJNNHYHREKQ-AJBULDERSA-N 533.625 4.833 30 40 KJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C 9993592 GAMIIYPZMFXFCJ-HHHXNRCGSA-N 520.670 4.992 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@H]2c2ccc(C)cc2)nc1C 102516951 GBGUHVTZMQIBIE-JBCNATCCSA-N 506.580 4.880 30 40 KJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OC 102718758 MIHKCRYRKICNKM-WGGXKBPPSA-N 544.648 4.965 30 40 KJEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)ccc1OCC 208511267 KMFXCRWHLOLMGF-IAOUMNOZSA-N 546.689 4.713 30 40 KJEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OCc1ccc2c(c1)OCO2 408748887 COCDFZXRMLTHBA-OPVMPGTRSA-N 501.293 4.515 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCc3ccc(C#N)cc3)c(=O)n2[C@H]1c1ccc(OCC)cc1 408831652 HBIROGGGTZQCQJ-JLKMOJGBSA-N 609.704 4.656 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1 408863389 NRFRJSNXTCDBRP-NULZLWRNSA-N 581.719 4.971 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cn(Cc2cccc(Cl)c2)c2ccccc12 408956370 RITFTYQWNQOFSI-CBSHNWSOSA-N 632.117 4.864 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)n(Cc4ccc(C#N)cc4)c4ccccc34)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409038910 FWHLIAGGBDYOFC-ONUQRGFXSA-N 704.805 4.932 30 40 KJEB C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OCC)c3)C2=O)c1 409328518 WXKJQGXVVRFFCU-UDWIEESQSA-N 500.960 4.757 30 40 KJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)cc1OC 409332411 QMTOEZJESYUMBV-XDHOZWIPSA-N 550.374 4.540 30 40 KJEB COC(=O)[C@H](C)Oc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC 1531215026 TYSITXZHSINRSC-JELCJJKJSA-N 550.837 4.941 30 40 KJEB C=CCn1c(SCC(=O)Nc2sc(-c3ccccc3)cc2C(N)=O)nc2sc3c(c2c1=O)CCC3 3267065 CYMXLOZOTIPGQQ-UHFFFAOYSA-N 522.677 4.691 30 40 KJEB N#Cc1cccc(NC(=S)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccc(-c6ccccc6)cc5)n4)CO[C@H]23)c1 5399642 JLQQORTYLNSXMZ-YVHASNINSA-N 534.645 4.616 30 40 KJEB biogenic,in-vitro CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)cc1OCC 9470849 UHQDZNMBNQXKHE-AREMUKBSSA-N 525.598 4.650 30 40 KJEB O=C(C[C@@H]1S/C(=N/S(=O)(=O)c2ccc(Cl)s2)N(C2CCCCC2)C1=O)Nc1ccccc1 36629353 WROLBUYWDYGOSB-ASLPFPAGSA-N 512.078 4.752 30 40 KJEB Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cnn1-c1ccccc1 102499087 WRPXCARELIFSRK-ZHHPLPSFSA-N 513.425 4.861 30 40 KJEB C=C1CC[C@@H]2OC(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1CC[C@]1(O)[C@H](C)CC[C@@H]2OC(C)(C)[C@H](O)[C@H](O)C[C@]21C 253398398 HDZSDUJHOJLNPT-KBXSTARZSA-N 508.740 4.514 30 40 KJEB biogenic,in-vitro C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OCC 408925747 SSMJGFGMGWIKOK-ATGSENMFSA-N 593.705 4.683 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(OCc2ccc(F)cc2)c(OCC)c1 408939337 BEEMOSVVVRELER-FLVCQPMSSA-N 762.573 4.929 30 40 KJEB CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)ccc1OCc1ccccc1C#N 408945310 NZLWHHFPKZSWSZ-BXMULHQWSA-N 630.122 4.920 30 40 KJEB CCOC(=O)COc1ccc(Br)cc1/C=C1/SC(=Nc2ccc(OCC)cc2)NC1=O 408953923 QQMQCFVHAYTHNQ-XDHOZWIPSA-N 505.390 4.681 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4C#N)c(Br)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409031028 GARHNYQICVFZDF-KDDCWKTLSA-N 746.636 4.962 30 40 KJEB C#CCN1C(=O)S/C(=C/c2cc(OCC)c(OCC(=O)Nc3ccccc3)cc2Br)C1=O 409043509 RHQYNNYAPUFUBT-UDWIEESQSA-N 515.385 4.535 30 40 KJEB COC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)o2)c1 409049556 WMCNLBJBZRQAEM-LKULFIKXSA-N 502.526 4.959 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)c(OCC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1OC 409082741 NABLJTXGXDLIRL-DJTCXORXSA-N 675.985 4.642 30 40 KJEB CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O 409320264 AMGMYPWIECJIKR-ZIAGYGMSSA-N 561.389 4.714 30 40 KJEB C#CCOc1c(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)cc(Br)cc1OC 409329215 CGAFLDWZLROTSK-VCHYOVAHSA-N 580.254 4.907 30 40 KJEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)cc1OC 409349793 WCLKVWZUKNVSDR-WOJGMQOQSA-N 627.254 4.749 30 40 KJEB C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OCC)c1OCC(=O)Nc1ccc(Cl)cc1 409355628 DOCAFZUIANHYOS-UHFFFAOYSA-N 532.984 4.782 30 40 KJEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC(=O)Nc1ccccc1 409361437 SKJBDPNUQBKVCW-UHFFFAOYSA-N 571.815 4.816 30 40 KJEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1OCC(=O)OC(C)C 409407037 ZJUXZRQAVQTJLD-UHFFFAOYSA-N 597.409 4.889 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)N2CCOCC2)c(Br)c1Br 1531304721 XDGXASXGDUYOHK-VFLNYLIXSA-N 701.210 4.765 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OCC)c(OCC(N)=O)c(Cl)c1Br 1531318295 FXOCKEHETYSRCI-YPXUMCKCSA-N 600.695 4.672 30 40 KJEB N#Cc1cc(-c2ccccc2)oc1N(S(=O)(=O)c1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1 1389878 VJWHPZPDXGTTQI-UHFFFAOYSA-N 500.504 4.681 30 40 KJEB COc1cc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)ccc1OCCOc1ccccc1C 8407700 SRGLDXYHNSSXBH-MWAVMZGNSA-N 516.646 4.898 30 40 KJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccc(C(=O)O)cc2)c(OC)c1 19804524 ANLUQDQKMXCVRE-RUZDIDTESA-N 511.530 4.714 30 40 KJEB Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C(F)(F)F)ccc2Cl)c1 32506254 JBJYNTVXIPUGHO-SIZOGPLSSA-N 502.967 4.511 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(O)c(OC)c3)c2c1 35164235 LHCWZODEQQFZER-XMMPIXPASA-N 504.564 4.773 30 40 KJEB CN(C)S(=O)(=O)c1cc(/N=C/c2cc([N+](=O)[O-])ccc2N2CCCCCC2)ccc1N1CCCCC1 59490060 SQMSUIZVBCVMTD-NHFJDJAPSA-N 513.664 4.966 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br 97971056 UJXYBOIIQXPZRK-KCQXITDRSA-N 634.508 4.710 30 40 KJEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2cccc(OCc3ccccc3)c2)s1 98046609 PSZIJKQYJAHGQS-VWLOTQADSA-N 541.585 4.980 30 40 KJEB COc1ccc([C@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1O 102052606 RTARRFASYZAZHT-PPHZAIPVSA-N 539.588 4.855 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc(OC)cc2)nc1C 102891624 XRVNVMZUQVLCPW-SJKYFALESA-N 534.590 4.587 30 40 KJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Oc3ccccc3)c2)c(C)c1 102930289 KJLATQVQXBAJBM-MIOXIQPJSA-N 542.632 4.940 30 40 KJEB COc1ccccc1N(CCC#N)C(=O)COC(=O)c1ccc(COc2ccc3c(C)cc(=O)oc3c2)cc1 103133193 XPMZAERVODXHQH-UHFFFAOYSA-N 526.545 4.793 30 40 KJEB CCOC(=O)[C@@H]1C(=O)C2=C([C@@H]3C(C)=NN(c4ccccc4)[C@@H]3N[C@@H]2c2ccc(O)cc2)[C@H](C(=O)OCC)[C@@H]1c1ccccc1 254449688 TYFGCUCVYPVXBR-KUFKCKEISA-N 593.680 4.897 30 40 KJEB O=C(CCc1ccc2c(c1)OCO2)N1N=C(c2ccccc2)C[C@]1(O)C(F)(F)C(F)(F)C(F)(F)F 408564004 UGIZXPASUIRYSM-IBGZPJMESA-N 506.374 4.506 30 40 KJEB CCOC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc1I 408766136 ZQYKCISIKASDRS-UNOMPAQXSA-N 536.391 4.687 30 40 KJEB C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC 408834923 VMVXSXSOMBCETK-QKSFETHESA-N 597.531 4.833 30 40 KJEB CCOC(=O)c1ccc(COc2ccc(/C=N\N[C@@H](O)COc3ccc([C@@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)cc2Br)cc1 408947300 IYPPQOVFJHHUAI-UQEURQQOSA-N 725.593 4.725 30 40 KJEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccc(C)cc1 409111297 BKWPBQABBOGUPO-UHFFFAOYSA-N 512.031 4.707 30 40 KJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(OCc2ccccc2F)c(OC)c1 409134336 NWZBRZBGFKXPOV-FQEVSTJZSA-N 532.362 4.640 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc1OC 409224529 MGTJQDCHSCFYFO-NVMNQCDNSA-N 553.793 4.937 30 40 KJEB O=C(O)COc1c(Cl)cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409278566 GCDYUVCGQFKYAJ-UHFFFAOYSA-N 546.845 4.990 30 40 KJEB COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC(N)=O 409296397 HQXJXFAWNNQUKT-UHFFFAOYSA-N 611.836 4.989 30 40 KJEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)c(Br)c1OCC(=O)O 409406782 YVTDSZQDYFSPHZ-UHFFFAOYSA-N 587.224 4.943 30 40 KJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(CC)CC)[C@@H]2c2ccc(OCC)c(OC)c2)cc1 9123146 UKEJACSQEDNFMZ-CJJGVWJISA-N 510.631 4.646 30 40 KJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 19881753 VTPWFOLZJMIDPC-SIBVEZHUSA-N 506.555 4.927 30 40 KJEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1 97939774 VYFAYGSOYMVZNR-MRDQGFSESA-N 568.648 4.976 30 40 KJEB COc1cccc(C(=O)NC(C2=C(NC[C@@H]3CCCO3)CC(C)(C)CC2=O)(C(F)(F)F)C(F)(F)F)c1 100229102 XOKHDFSQSKRCHB-INIZCTEOSA-N 522.486 4.700 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 110156427 XBAJDHPTLGJRCY-SJJVXOANSA-N 565.091 4.596 30 40 KJEB CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](C)[C@H]2OC(C)(C)O[C@H]([C@H]2C)[C@H](C)[C@H](O)[C@@H]1C)C4=O 263600325 JWNUYZCPHVRVHJ-FKNQPHKDSA-N 693.790 4.858 30 40 KJEB COc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3C)NC2=O)ccc1OS(=O)(=O)c1ccc(C)cc1 408753791 QIELNAFXJHUHTB-OEAKJJBVSA-N 539.591 4.880 30 40 KJEB C#CCOc1c(Cl)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)cc1OCC 408820391 VTCXBOKXXVXKQN-GEWLNSOCSA-N 505.051 4.567 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCc3ccccc3C#N)c(=O)n2[C@@H]1c1ccccc1Cl 408824577 REESXWFDXBSKON-PRLWALMFSA-N 600.096 4.911 30 40 KJEB C#CCOc1c(Br)cc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1Cl)C(C(=O)OCC)=C(C)N=2 408831548 QYUSGWVNPMMPPN-AFHVAHMMSA-N 650.776 4.989 30 40 KJEB C#CCOc1c(Br)cc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OCC 408842636 PIEDRRHDWLUCQH-JOCHJYFZSA-N 522.395 4.991 30 40 KJEB N#Cc1ccccc1COc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1I 408951033 KSHLBIIKFJSMNG-CNHKJKLMSA-N 719.229 4.742 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(OC)c1OCc1ccc(F)cc1 408953873 QGPNERBDEDJTOS-WSDLNYQXSA-N 530.508 4.537 30 40 KJEB COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OS(=O)(=O)c1ccccc1 409071293 JEPFPLGIXSNOLZ-UHFFFAOYSA-N 513.999 4.817 30 40 KJEB CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OCC 409285403 WOSCHZAMGXVTJK-MRXNPFEDSA-N 530.419 4.894 30 40 KJEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Cl)c1Oc1ccc([N+](=O)[O-])cn1 409345462 IXFFNTQCCGPBRV-UHFFFAOYSA-N 560.748 4.894 30 40 KJEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409349727 UOFKBVGRZQJPRD-CQSZACIVSA-N 529.091 4.985 30 40 KJEB COc1ccc(CN2C(=O)[C@](NC(=O)c3cc(OC)c(OC)c(OC)c3)(C(F)(F)F)C(C(=O)c3ccccc3)=C2C)cc1 1864145 IHJODUNHXCRVTN-PMERELPUSA-N 598.574 4.951 30 40 KJEB COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cccc(C(=O)O)c2)cc1OC 8694698 DDVXBJCJMIBODN-JOCHJYFZSA-N 538.350 4.947 30 40 KJEB Cc1ccc(NC(=O)C[C@H]2S/C(=N/S(=O)(=O)c3ccc(Cl)cc3)N(C3CCCCC3)C2=O)cc1 16661821 SKDDQDLMUMKLIK-RTGZZVAKSA-N 520.076 4.999 30 40 KJEB CCOc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(Cc3ccccc3)CC2)cc1OCC 98000338 CIHQOEUFNNCSCC-HHHXNRCGSA-N 578.717 4.715 30 40 KJEB COc1ccc(NC(=O)C[C@H]2S/C(=N/S(=O)(=O)c3ccc(Cl)s3)N(C3CCCCC3)C2=O)cc1 101043113 VZXLFJRSNGGNKE-RXYYWTOOSA-N 542.104 4.760 30 40 KJEB C=CCOc1ccc(Br)c([C@H]2Nc3ccc(I)cc3C(=O)N2NC(=O)c2ccncc2)c1 101534277 BFXCLMUFQNYZTG-NRFANRHFSA-N 605.230 4.925 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1OC 163973036 CKMBFSHCSZVQBQ-DBHVVYFFSA-N 639.730 4.665 30 40 KJEB C=CCN1c2ccc(Cl)cc2C(c2ccccc2)=C(C(=O)NCc2ccc(OC)c(OC)c2)S1(=O)=O 224578913 LYHYIHMAXDQLJI-UHFFFAOYSA-N 525.026 4.769 30 40 KJEB O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3[C@@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 229805622 DQQVYCFENVLXHV-ZJSPYRCASA-N 526.951 4.857 30 40 KJEB CC[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)Nc1c(/C=N/N2CCN(C)CC2)c(O)c2c3c(c(C)c(O)c2c1O)O[C@](C)(O/C=C/[C@@H](C[C@H](C)OC(C)=O)OC)C3=O 263583694 UBECSYVSWIAKFP-IMUOSIQFSA-N 824.969 4.870 30 40 KJEB C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c1 408776218 VJLZUQWBSZUDCI-YMWOEAMWSA-N 540.616 4.640 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC)c3OCC#N)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 408779296 UTEQXUCGKBBAPB-LBLGWMPZSA-N 593.705 4.970 30 40 KJEB C=CCc1cc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)cc(OC)c1OCC(=O)O 408851980 OOFZCHQKCLYHHB-UHFFFAOYSA-N 528.586 4.635 30 40 KJEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(Br)c(OCC(=O)OC)c(OCC)c2)C1=O 409000101 DQYAGWZOBSTTSK-UYRXBGFRSA-N 562.438 4.943 30 40 KJEB COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(OC)c1O[C@H](C)C(=O)O 409291613 YBGVLUNLGDKPDD-MRXNPFEDSA-N 513.506 4.561 30 40 KJEB CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)OC 409316546 ZDRUHSVCFCMJSZ-GJZGRUSLSA-N 575.416 4.802 30 40 KJEB COCc1c(C#N)c(O)nc(/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)c1[N+](=O)[O-] 409386224 DLNCIDGERLZKLQ-ZZXKWVIFSA-N 501.249 4.815 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(OC)c1O[C@H](C)C(=O)O 1531332868 WIPBVCNEWDDYLU-BTQGWNRHSA-N 522.783 4.508 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(OCC(=O)O)c(I)c1 1531333502 UZDPXDBXKMSMIF-PGGKNCGUSA-N 696.077 4.666 30 40 KJEB COc1cc([C@H](CC(=O)N[C@H](CCS(C)(=O)=O)c2nc(-c3ccccn3)no2)C2=C(O)C[C@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2=O)ccc1O 1547211122 OCGHBBMCQNILOG-IGMTVZKMSA-N 797.239 4.717 30 40 KJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccc(OC)c3)C2)[C@H]1c1coc2ccc(C)cc2c1=O 9553986 RLTLVEPBOCPTCH-NGOKVRLYSA-N 529.589 4.661 30 40 KJEB CCOc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1O 9985785 JXWJBPDULVOJNO-MVYHEMRASA-N 509.624 4.936 30 40 KJEB Cc1ccc(Nc2nc(N/N=C/c3ccc(Cl)cc3)nc(N3CCOCC3)n2)c(Br)c1 15219771 ABNULCOZTMRQTQ-ZMOGYAJESA-N 502.804 4.622 30 40 KJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(Br)cc1 53340025 KPFRHGQBQHBOGF-QHCPKHFHSA-N 529.431 4.531 30 40 KJEB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1 97979488 GHCLBLCVEJQFAR-UHFFFAOYSA-N 579.679 4.506 30 40 KJEB CCOC(=O)c1c(CN2CCN(CC#N)CC2)n(C2CCCCC2)c2cc(Br)c(OC(C)=O)cc12 98006329 ZDZVNJGKXIXSNF-UHFFFAOYSA-N 545.478 4.652 30 40 KJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(OCCC(C)C)c(OC)c1 98046562 IZSDCFILLJWFCE-NDEPHWFRSA-N 552.668 4.811 30 40 KJEB Fc1ccccc1COc1ccc(Br)cc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1 100410541 KMJWYIKUQYPJKJ-STBIYBPSSA-N 570.467 4.625 30 40 KJEB CCCCCCCCOc1ccc(/C=c2/sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)cc1OC 100895820 LKWFOKIWNHASQO-MQHZAWOVSA-N 521.639 4.959 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C 101278261 WKALOKALCYOOKT-JBCNATCCSA-N 549.561 4.646 30 40 KJEB CN(C)N=C1c2cc(S(=O)(=O)Nc3ccccc3)ccc2-c2ccc(S(=O)(=O)Nc3ccccc3)cc21 102415270 WOYVSBJWULPZSI-UHFFFAOYSA-N 532.647 4.583 30 40 KJEB Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cnn1-c1ccccc1 102499077 WRPXCARELIFSRK-AYWGPLOBSA-N 513.425 4.861 30 40 KJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1OC 102860164 WISDKELRKFWYSV-AYWGPLOBSA-N 523.383 4.873 30 40 KJEB CCOC(=O)[C@]1(C#N)[C@H](c2ccc(OC(C)=O)c(OC)c2)[C@H](C(=O)c2ccc(OC(C)=O)cc2)N2c3ccccc3C=C[C@@H]21 106020131 QMHDHWVBSKKDIG-XCXSIRTKSA-N 594.620 4.870 30 40 KJEB COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(Br)cc1O[C@@H](C)C(=O)O 409285774 XIQVHPYLYLYABB-LBPRGKRZSA-N 581.261 4.962 30 40 KJEB CN(C)c1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c(OCC(=O)O)c1 409287830 ZTBJQGTZEAIPKA-UHFFFAOYSA-N 561.392 4.984 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)OC)c(Cl)c1 409337511 YIDKREBIKBPXJX-UHFFFAOYSA-N 527.202 4.852 30 40 KJEB C=CCn1c(CNS(=O)(=O)c2ccc(Br)cc2)nnc1SCc1ccc(Cl)cc1 3125396 BKNPUMJUQGIKIY-UHFFFAOYSA-N 513.870 4.651 30 40 KJEB COc1ccc(/N=C2\S/C(=C\c3cn(CC(=O)NCc4ccco4)c4ccccc34)C(=O)N2C)cc1 8450483 DYWJCHUXCPBYOV-GQHTZDRWSA-N 500.580 4.793 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OCC 97955275 HKXPGZCELMGXQW-XMMPIXPASA-N 592.626 4.756 30 40 KJEB O=C(COC(=O)c1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1 97979873 MATUWGASXKMILK-UHFFFAOYSA-N 646.644 4.769 30 40 KJEB COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1OC 102570326 VUDSEYZKFVVDLT-NXLSWJSLSA-N 506.942 4.942 30 40 KJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1C 102880374 BIWOXMKPIVDMRG-UUALVTFQSA-N 554.684 4.963 30 40 KJEB C=CCSc1nnc(NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccc(C)cc2)s1 225753027 JFSGTBUWHNAGNI-UHFFFAOYSA-N 509.078 4.920 30 40 KJEB O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1OS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl 226855953 RQMFLOOLWAVQBV-UHFFFAOYSA-N 501.687 4.625 30 40 KJEB C=CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1Br 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4.779 30 40 KJEB CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@H](C(=O)O)c2ccccc2)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 70698254 HUTBSIZUNYEZFU-WFLKTAJNSA-N 621.727 4.655 30 40 KJEB biogenic CC1(C)SC(=S)N(/N=C/c2cc(Br)ccc2O)[C@H]1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1 100099307 VXXFCLFWNNZLGY-CTJICSLTSA-N 540.421 4.759 30 40 KJEB Cc1cccc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2-c2ccccc2)c1 101237134 LUUJNAGWGHTAHR-DSQDTXNJSA-N 548.580 4.517 30 40 KJEB COc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 102612382 ZVQYVWQCLYUPSA-NXLSWJSLSA-N 530.558 4.711 30 40 KJEB CCOc1c(I)cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1OC 409069282 IHIYIUPKHUUMCB-UHFFFAOYSA-N 565.404 4.587 30 40 KJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc(OCC)c1OCC 409196119 NIXJITAKGZMKDI-OEAKJJBVSA-N 524.595 4.659 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1O[C@H](C)C(=O)OCC 1531268871 KJGYYVGICZYCMV-KSXCTLEASA-N 500.393 4.714 30 40 KJEB CCOC(=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 781316 LMCNODASOFHEPI-AFMDSPMNSA-N 506.555 4.845 30 40 KJEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)ccc1Cl 3290770 WJXDYPRQWGTODQ-UHFFFAOYSA-N 574.442 4.517 30 40 KJEB Cc1ccc(NC(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)cc1[N+](=O)[O-] 6280860 LLLCNVKCLXOOES-UHFFFAOYSA-N 500.540 4.665 30 40 KJEB CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)c1 9358115 KPRBDJRZJJGLFM-SIBVEZHUSA-N 501.583 4.664 30 40 KJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@H]1c1cccc([N+](=O)[O-])c1 20232187 JNXKJTAGIDTNOH-JOCHJYFZSA-N 501.967 4.567 30 40 KJEB COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C(/C)c2ccc(OC(F)F)cc2)cc1 96398889 PFUKHRGAMLATAD-QFEZKATASA-N 506.487 4.842 30 40 KJEB CCOC(=O)COc1c(I)cc(Br)cc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2 97959859 FRUWFGQAGQSXSH-UHFFFAOYSA-N 600.247 4.697 30 40 KJEB C=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 97969729 NMIIVHBXWIJFNN-IQMFZBJNSA-N 574.611 4.687 30 40 KJEB COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1cccc(Cl)c1Cl 103011508 POHCCALWEPZEKA-MJXNMMHHSA-N 506.407 4.989 30 40 KJEB COC(=O)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)I)C(F)(F)F)C(F)(F)F 139691335 MBLXLKFIPJPGSA-QWWZWVQMSA-N 567.995 4.862 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)c(Br)c3)c(=O)n2[C@H]1c1ccc(F)cc1 408817789 WUCMJQIDVIMDOI-VEOZPNHKSA-N 618.484 4.740 30 40 KJEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1N=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@H]12 408879707 COSALLBIPQVEBJ-RTMRLKNOSA-N 600.074 4.930 30 40 KJEB Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Br)c(OCC#N)c(I)c3)C2=O)cc1Cl 408981535 BPSXMIFAHVRENY-MLPAPPSSSA-N 600.594 4.584 30 40 KJEB CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)ccc1OCc1ccccc1C#N 409099476 NRYYCKFYCOBNOJ-HAWPWTPLSA-N 666.800 4.970 30 40 KJEB C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(I)cc3)c(I)c2)C1=O 409137447 WLGJHDRFVHGPLP-GZTJUZNOSA-N 586.167 4.554 30 40 KJEB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(OC)c2)C1=O 409244480 DFTGISKTKIOAEF-ZMOGYAJESA-N 544.995 4.893 30 40 KJEB COC(=O)COc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Cl)cc1OC 409287223 ZJCOSMNPJHRJED-UHFFFAOYSA-N 517.925 4.906 30 40 KJEB COc1cc(Cl)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1OCC(=O)N1CCOCC1 409290675 AFGDZDLATARWCR-UHFFFAOYSA-N 573.005 4.592 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1O[C@H](C)C(=O)OC 409303596 NNZLJRYVCHXPSV-CQSZACIVSA-N 550.837 4.986 30 40 KJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Br)c1OCC(=O)Nc1ccccc1 409404904 FHVLJOWWORKOTO-LATRNWQMSA-N 617.294 4.769 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OC(C)=O)c(OCC)c1 1531351346 QTXDWBUAJWZUMM-BRJLIKDPSA-N 506.784 4.971 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCc2noc(Cn3ccccc3=O)n2)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547139110 GLLASVLQRFKERZ-NLLPHEHUSA-N 735.215 4.940 30 40 KJEB biogenic O=[N+]([O-])c1cc(/C=N/Nc2nc3nonc3nc2Nc2ccc(I)cc2)ccc1N1CCCCC1 4046058 IXKITQQJDKQWMZ-ZMOGYAJESA-N 585.366 4.706 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1OC 6196515 YRKUBYPQMQUVRQ-WINIVTDRSA-N 507.583 4.646 30 40 KJEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC 8441504 NIBSGYJSFDSHKX-PUIUQNQWSA-N 521.610 4.955 30 40 KJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Br)cc2)cc1C 24080641 VECALQWBQNAWEM-JOCHJYFZSA-N 501.421 4.686 30 40 KJEB COC(=O)C1=C(N)N(c2ccc(C(F)(F)F)cc2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@@H]1c1cccnc1 100157564 CNLQEXKEXMONMB-OEMFJLHTSA-N 577.559 4.847 30 40 KJEB Cc1cccc(Oc2ccc(Cl)cc2N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 101308329 JCXIFFMXKVBHGE-DDIUJTIYSA-N 566.101 4.567 30 40 KJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OC 102491226 UTBJGPFKCNDDTJ-WGGXKBPPSA-N 544.648 4.965 30 40 KJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1C 102861590 DUEXNGUJYZTVOF-CZNAVJSXSA-N 527.061 4.971 30 40 KJEB C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2)C2=C(N=3)c3ccccc3CC2)c1 145528624 AELBDDWBNOPJJK-NNAGEYCMSA-N 506.627 4.892 30 40 KJEB COc1ccc(C(=O)Oc2c(I)cc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2OC)cc1 408884114 XSWXCUNCKWWEFA-WYMPLXKRSA-N 592.302 4.790 30 40 KJEB C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@@H](C)NC(=O)c1ccccc1C 409364244 WJGZJYGEZNWDTJ-QGZVFWFLSA-N 520.684 4.806 30 40 KJEB CCOC(=O)[C@H](C)Oc1ccc([N+](=O)[O-])cc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531138485 CECGKLSOIOGSOH-ASBHVJNYSA-N 545.390 4.577 30 40 KJEB COc1cc(Cl)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1O[C@@H](C)C(=O)O 1531174002 VYFAUBFJJMKHIY-NPINNAPPSA-N 536.810 4.853 30 40 KJEB O=C(Cn1cc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)c2ccccc21)Nc1ccc(F)cc1 4761766 LFWOGDOBSJVNBQ-MUFRIFMGSA-N 500.555 4.885 30 40 KJEB C=CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1[C@H](C)NC(=O)c1ccccc1F 33534691 YJAUQRSNTFPWJZ-AWEZNQCLSA-N 503.397 4.832 30 40 KJEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(CC)CC)cc1OC 98046564 JWGXLWVAKSGOCF-MHZLTWQESA-N 538.641 4.565 30 40 KJEB COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc(OC)c1OC 102645652 FTIRFAVJGHHGEI-WNQPQFFOSA-N 515.562 4.658 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2ccccc2OCC)nc1C 103929052 HZBJPKAXSXFYCH-HOGKFDNTSA-N 536.606 4.970 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Cl)c(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(F)cc1 408814802 QEXVOOPYULKPTK-VEOZPNHKSA-N 604.059 4.639 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(C#N)cc4)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1 408824010 GNRYFOAYMDHNHL-DDIUQFJASA-N 609.704 4.656 30 40 KJEB CCOc1cc(/C=C2\SC(=Nc3cc(Cl)ccc3OC)NC2=O)cc(I)c1O 408876742 QRGSSTANCWAIQO-PXNMLYILSA-N 530.771 4.949 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C(=O)NC1=S 408901733 BHSLVDZDEHVJSU-OVCLIPMQSA-N 581.242 4.512 30 40 KJEB O=C(O)COc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409281141 NAVBYXDDFIJICO-UHFFFAOYSA-N 563.320 4.826 30 40 KJEB CCOc1c(Br)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC 409289469 GMSMRWMMKXUGQE-UHFFFAOYSA-N 509.198 4.773 30 40 KJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC#N 409308752 YPTCCACEFDIOLS-UHFFFAOYSA-N 504.728 4.629 30 40 KJEB 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(F)cc3)o1)C2=O 604406305 FXOMLKXFWUYYHA-QQSHPIPJSA-N 648.043 4.588 30 40 KJEB biogenic CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1O[C@@H](C)C(=O)O 1531289802 YSDOKXBZAIKDLM-XIXVAHAYSA-N 506.784 4.889 30 40 KJEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccc(F)cc4)nn3c2=O)cc1 2323019 QTNAKPVUKBYUDO-UQQQWYQISA-N 521.577 4.922 30 40 KJEB COc1cc([C@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)ccc1OCC(=O)Nc1ccccc1C 2774368 OENQTWFHPXPSJF-HHHXNRCGSA-N 501.608 4.540 30 40 KJEB Cc1cccc(-n2c(SCC(=O)N(CCC#N)c3ccccc3F)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1 3318821 JSQIZASZBLTIHD-UHFFFAOYSA-N 578.695 4.671 30 40 KJEB C#CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 8444903 OFDODQDLLWIQSD-MKWGYRPRSA-N 609.542 4.705 30 40 KJEB Cc1ccccc1OCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)cc1 20264172 RUSRGMJQQWHLDP-SANMLTNESA-N 504.583 4.576 30 40 KJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(Br)c1 102542408 WYJAXBHPDBKLSB-VAGBDARLSA-N 527.459 4.926 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(OCc2cccc(F)c2)c(OCC)c1 408957733 UESALACAWYQMLJ-FLVCQPMSSA-N 762.573 4.929 30 40 KJEB C=CCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OC)c(Br)c1)C(C(=O)OCC)=C(C)N=2 409076588 AUMSVGOEUWQKNP-MGSPXPDISA-N 648.373 4.897 30 40 KJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cc1I 409104566 FUTOHZOAVTWZRB-DEDYPNTBSA-N 564.401 4.930 30 40 KJEB CCCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1OCC 409160914 XXJCOWINOURACN-BDOZFWBASA-N 509.628 4.580 30 40 KJEB C#CCOc1c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc(Br)cc1OC 409162797 HZEPWGBKALNEDB-VCHYOVAHSA-N 535.803 4.798 30 40 KJEB C#CCOc1c(I)cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1I 409217125 SBZHKJASLYJXHP-HDKKRFQTSA-N 594.256 4.997 30 40 KJEB Cc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(/C=N/N5C(=O)[C@@H]6[C@H]7C=C[C@@H](CC7)[C@H]6C5=O)(c5ccccc54)[C@@H]3C2=O)c([N+](=O)[O-])c1 409223729 IHARKCMSTJVJDE-XXHPRYTOSA-N 612.642 4.637 30 40 KJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCc1ccc([N+](=O)[O-])cc1 409295475 ORBHYJAYLHMHDR-UHFFFAOYSA-N 568.340 4.754 30 40 KJEB C#CCOc1c(I)cc(/C=C2\SC(=S)N(c3ccc(OC)cc3)C2=O)cc1OC 409330955 NQSUNUDVQBFJTL-PDGQHHTCSA-N 537.400 4.726 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409353575 NRENXQGSUGOVBP-OAHLLOKOSA-N 514.995 4.556 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 409374521 RTUSANBNDKXAFB-OEAKJJBVSA-N 531.521 4.556 30 40 KJEB CCOC(=O)c1c(CSC2=CC(=O)C(Cl)=C(Cl)C2=O)n(C)c2cc(Br)c(O)cc12 978296 UKBWOSOHFZPJNA-UHFFFAOYSA-N 519.200 4.781 30 40 KJEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]3c2ccc(C)o2)cc1OC 6407834 GDLLMSDRWKUEDH-NGOKVRLYSA-N 509.599 4.935 30 40 KJEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Br)c2)c1C 53319233 CONKWNPFHGJMCO-QFIPXVFZSA-N 538.398 4.744 30 40 KJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cc(Br)c(O)c(OC)c2)cc1 98047186 OEWXKFCVRTYWRF-HSZRJFAPSA-N 551.393 4.902 30 40 KJEB COC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3ccccc3)C2)[C@@H]1c1cccs1 100159949 ZHIKKBHJHWLPKW-UCFCWBNQSA-N 532.593 4.634 30 40 KJEB Fc1ccc(COc2ccc(Br)cc2/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc1 100415486 UVJSQTZVEUPVKG-STBIYBPSSA-N 570.467 4.625 30 40 KJEB O=C(C[C@@H]1S/C(=N\S(=O)(=O)c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(Cl)cc1 100918708 FFCXSZXBVDEEOP-UOODYVSWSA-N 500.001 4.562 30 40 KJEB Cc1cc(C)c(NC(=O)C[C@@H]2S/C(=N/c3ccc(I)cc3)N(C)C2=O)c(C)c1 101650146 MWSNUQOYYOWCCM-BIBRTQAFSA-N 507.397 4.807 30 40 KJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(=O)OC)cc2)cc1Cl 102507116 IBVYLSMGBDWCFG-AYWGPLOBSA-N 506.942 4.542 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccccc2OCC)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C 107642022 QRWJAQAODLKOEE-XMMPIXPASA-N 523.659 4.729 30 40 KJEB N#Cc1c(N)nc2sc(C(=O)OC3CCN(C(=O)Nc4ccccc4)CC3)c(N)c2c1-c1cccs1 215744403 QGCCHFXZDQJXDS-UHFFFAOYSA-N 518.624 4.914 30 40 KJEB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@H]3[C@@H]3C=C(C(=O)c4ccccc4)C=CN32)cc1Br 253487819 QZLALYKOECLRPC-HDLKCZAISA-N 601.428 4.975 30 40 KJEB 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 408767755 GVIFTLKIGDDVIG-UTWPHBJQSA-N 708.425 4.914 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(Br)c3OCC#N)c(=O)n2[C@H]1c1ccccc1Cl 408821577 JBZJJOQRGRBGMR-RZXXJPOTSA-N 651.764 4.879 30 40 KJEB O=C1NC(=Nc2ccccc2F)S/C1=C\c1cc(Br)cc(I)c1O 408877575 SLVGIACGUXEZPN-MLPAPPSSSA-N 519.133 4.790 30 40 KJEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(OC)c(I)c2)C1=O 408997307 MOWPCINVWWKLBV-ATVHPVEESA-N 507.349 4.843 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409340833 BFSREKDRXWDZEV-DEOSSOPVSA-N 507.660 4.947 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(OCC)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531180303 YKWWARLSYHRHLN-JFWRLORLSA-N 589.443 4.976 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)ccc1O[C@H](C)C(=O)O 1531231507 LBVMOOGROWRDHP-CJCQAYSXSA-N 551.235 4.998 30 40 KJEB COc1cc([C@H](CC(=O)N2C[C@H]3C[C@H](C2)[C@H]2CCCC(=O)N2C3)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O 1547139290 MMDISPAPOQOJNW-YJQNNKETSA-N 709.192 4.840 30 40 KJEB COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2cc(OC)c(OC)cc2OC)c1 9053429 BIDWLWSAIFIPAE-HAWMADMCSA-N 506.555 4.984 30 40 KJEB Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)cc2)ccc1OCc1ccccc1 9313112 BQMBSMLQQUTQSW-HHHXNRCGSA-N 500.595 4.810 30 40 KJEB COc1ccc(CCN2C(=O)C[C@H](C(=O)Nc3ccc(C(=O)O)cc3)S/C2=N\c2ccc(F)cc2)cc1 9432086 YKDBAELGNJSNQO-JVEWKGNHSA-N 521.570 4.736 30 40 KJEB CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 32502625 OOMALBKFDZJAAQ-GHUTUOLISA-N 525.740 4.793 30 40 KJEB CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(OC)cc3)N(Cc3ccc4c(c3)OCO4)C2=O)cc1 97960274 DLDASJQDBNKAKV-OJEZVBBGSA-N 533.606 4.983 30 40 KJEB C=C1[C@@H](C(=O)Nc2ccc(I)cc2C)[C@@H]1C(=O)Nc1ccc(I)cc1C 97983738 ASTHARAQHUALFN-QZTJIDSGSA-N 572.184 4.892 30 40 KJEB O=C1C(Nc2cccc(OC(=O)c3ccccc3[N+](=O)[O-])c2)=C(n2nnc3ccccc32)C(=O)c2ccccc21 100573471 LLHIXPMJODEPKP-UHFFFAOYSA-N 531.484 4.919 30 40 KJEB O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccc(OCc3ccccc3)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2 102872224 TWJRQMPHTRXCGY-MIOXIQPJSA-N 551.599 4.745 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccccc3C#N)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1 103786866 YBAFXHJFQOWJCN-DDIUQFJASA-N 609.704 4.656 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl 112265442 LAANMVBGLOXJJX-CQSZACIVSA-N 548.452 4.779 30 40 KJEB COC(=O)[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)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 118918702 ZIMARCRHCBMDKZ-OPZJVFPDSA-N 610.704 4.725 30 40 KJEB COc1c(I)cc(/C=N/n2c(C)nc3sc4c(c3c2=O)CCCC4)cc1I 408719211 MVISFEAYDXXEMV-LSFURLLWSA-N 605.239 4.745 30 40 KJEB CCOc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3C)NC2=O)cc(I)c1O 408753428 PQAZWZZREBXYOE-CXUHLZMHSA-N 525.324 4.504 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(Cc4ccc(C#N)cc4)c4ccccc34)c(=O)n2[C@H]1c1cccs1 408765984 CHHAPMGYKDOFQP-ZJTZAHLKSA-N 564.692 4.734 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(Cl)cc4Cl)c(=O)n32)cc1 408853743 XOWKHIZNJICBNZ-QCHPHUCNSA-N 529.445 4.670 30 40 KJEB C#CCn1c(C)c(/C=c2\sc3n(c2=O)[C@H](c2ccc(C(C)C)cc2)C(C(=O)OC)=C(C)N=3)c2cccc(C)c21 409034222 MVPQAGZVIRYHNU-LRUGRNCASA-N 537.685 4.736 30 40 KJEB CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccc(Br)cc23)C1=O 409149243 ZPXISUVULUMZFQ-OYKKKHCWSA-N 626.529 4.815 30 40 KJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OCC(=O)N4CCOCC4)c(Cl)c3)cc12 409278154 DNSJEXLZUBNPPN-UHFFFAOYSA-N 573.005 4.592 30 40 KJEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc2c(cc1Br)OCO2 6015336 OWQYXCBAJWFBDW-QHCPKHFHSA-N 511.372 4.793 30 40 KJEB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(Br)c2)C1=O 8395971 FJBLNKZYAUCMMW-HXJASHHUSA-N 515.385 4.888 30 40 KJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cc1C 9993779 QXRWQXGSRNKYRN-MHZLTWQESA-N 506.643 4.818 30 40 KJEB CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 32502639 VLEBOKMDBKRGRL-DSGJFLEBSA-N 525.740 4.937 30 40 KJEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1 97955226 RZVIJQUCNHZVMH-CMJOXMDJSA-N 546.601 4.909 30 40 KJEB COc1ccc(CCN2C(=O)[C@H](CC(=O)Nc3ccc(C(=O)O)cc3)S/C2=N\c2ccc(F)cc2)cc1OC 97960251 JNVKGLRXPABWLK-UCSRTCPSSA-N 551.596 4.744 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(OC)c(OC)c1OC 100575822 QVTZBEBUGFPZDI-HFJWLAOPSA-N 537.609 4.654 30 40 KJEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)c1 102655370 AUFJWJQMANGWKS-HUPAGYGUSA-N 501.583 4.507 30 40 KJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(CC)CC)[C@H]2c2ccc(OC)cc2)cc1Cl 102872524 DWJXEXXSWKYTSQ-NXLSWJSLSA-N 501.023 4.901 30 40 KJEB COc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCN(C)C)cc1 102895543 PHEQVWKRPGZDSO-ONQGDUAMSA-N 500.595 4.566 30 40 KJEB COc1cc(/C=C/C(=O)c2ccc(N3C(=O)C[C@@H](SC(=S)N4CCCCC4)C3=O)cc2)cc(OC)c1OC 113564668 YLHOJRGNFWFUCJ-KGUVVTLUSA-N 554.690 4.744 30 40 KJEB C/N=C(/NCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2 201406803 JAUPJPAADXVUGQ-GDLZYMKVSA-N 662.809 4.951 30 40 KJEB O=C1NC(=Nc2ccc([N+](=O)[O-])cc2Br)S/C1=C/c1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 408752812 KCGOGOPZPPAHSY-RGVLZGJSSA-N 605.404 4.925 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)cc1OC 408940698 CHCPSRJTVNTGGA-PLQXQRLBSA-N 645.959 4.632 30 40 KJEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cc1I 409102809 UGTQTUHBEDODOO-XDHOZWIPSA-N 688.281 4.982 30 40 KJEB C[C@H](Oc1ccc(Cl)cc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O)C(=O)O 1531224043 PKSANRQDQUREIC-PFIBVJERSA-N 506.784 4.844 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C/NCCNc3ccnc4cc(Cl)ccc34)C(=O)C[C@H]1C)C2=O 1547138485 BGDDOPQPLKNSRC-YMNHFESYSA-N 570.429 4.636 30 40 KJEB Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(Cl)c(Cl)c1 8983271 VHLQULGGPZFWLO-NRFANRHFSA-N 501.414 4.788 30 40 KJEB 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CC1=NOC(=O)/C1=C\c1cc(Br)c(OS(=O)(=O)c2ccc(Cl)cc2)c(Br)c1 409079931 GYICFUYYZQMJBJ-MLPAPPSSSA-N 535.597 4.949 30 40 KJEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C1=O 409090336 MJIXHUOPXWWFNR-UNOMPAQXSA-N 546.985 4.794 30 40 KJEB COC(=O)COc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1Br 409276139 OBVZHCBXNSREDE-UHFFFAOYSA-N 551.235 4.653 30 40 KJEB C#CCOc1c(OCC)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409294636 BPNKAIQXCDVSRV-UHFFFAOYSA-N 527.375 4.658 30 40 KJEB C=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 53335760 NMIIVHBXWIJFNN-WNSKOXEYSA-N 574.611 4.687 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc([N+](=O)[O-])cc4)[C@H]3c3ccc([N+](=O)[O-])cc3)c2c1 59091436 XKOGCPFIOVWRLD-RUZDIDTESA-N 542.504 4.814 30 40 KJEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cc(OCC)c(OCC)c(OCC)c3)o2)cc1 97963830 UHTJHIIAKISYTG-UHFFFAOYSA-N 556.641 4.548 30 40 KJEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(I)c1OCC(=O)Nc1ccc(C)cc1 100961119 DIBYDEYCIAZHAO-ZRGSRPPYSA-N 575.363 4.765 30 40 KJEB C=CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccc(OCCC)cc3)C2=O)cc1OCC 408901451 YGTUSYXGPSHTOC-UYRXBGFRSA-N 529.387 4.868 30 40 KJEB COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(OCc2ccccc2C#N)c(OC)c1 409056172 GLHUYOPQDRDTJK-QRVIBDJDSA-N 548.020 4.947 30 40 KJEB C#CCOc1ccc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1I 409148165 OVUDRLIRUAERSH-HMMYKYKNSA-N 503.361 4.972 30 40 KJEB COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OCCC(C)C 8383771 WTKJUVSOMLXYFC-RCRUUEGKSA-N 578.706 4.744 30 40 KJEB COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C(\C)c2ccc(OC(F)F)cc2)cc1 12586856 PFUKHRGAMLATAD-AFUMVMLFSA-N 506.487 4.842 30 40 KJEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccccc2C(F)(F)F)cc(OC)c1OC 18198207 FBLRGJPYPKWVDH-DMZKTXOQSA-N 500.477 4.738 30 40 KJEB CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(CC)CC)cc1OC 98046560 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COc1ccc(OC)c([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)c1 59091373 UZEKYZFFNSHQFA-MHZLTWQESA-N 557.559 4.923 30 40 KJEB COC(=O)[C@H](Cc1c[nH]c2ccccc12)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 79221055 IBVOOZDRGGOZSS-GRLKEMGDSA-N 646.781 4.524 30 40 KJEB biogenic COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)cc(Br)c1O 97967313 AECARKVHMZLRPX-LFVRLGFBSA-N 551.393 4.660 30 40 KJEB CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2Cc2ccc(OC)cc2)cc1 100129958 NBGXVNJSTQNBBC-VYBVFNFSSA-N 561.616 4.731 30 40 KJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(OC)cc2)c(C)c1 100737036 WVHZQMBTKBDXFU-JOCHJYFZSA-N 534.590 4.903 30 40 KJEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(Br)cc2)s1 102572277 AHAXQCPLSJNHHP-LDQGIYSBSA-N 512.385 4.559 30 40 KJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(O)c(OC)c1 102705228 ADDXCTMBNOOKER-UUALVTFQSA-N 517.578 4.746 30 40 KJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 102735272 CHKIOSBIAQZYPB-YREDKMEYSA-N 512.606 4.572 30 40 KJEB CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC 102873386 PNWHCNSQOLRIII-YELMDPSYSA-N 578.706 4.732 30 40 KJEB 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(=O)O)[C@@H]5CCOC(C)(C)C5)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 150344368 KQOPKFIJUXNNOY-KGBUYCOTSA-N 667.888 4.992 30 40 KJEB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC 408952794 VWPYNWQZEFNADH-BUDNTJSZSA-N 616.095 4.529 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C#N)cc4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409042105 BJERGDJBULUECJ-ACNFRRSXSA-N 711.793 4.598 30 40 KJEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(C)N=3)ccc1OCc1ccccc1 409333985 GNSAYVKMMHBAHS-IVQFASICSA-N 594.689 4.835 30 40 KJEB 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502.967 4.593 30 40 KJEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 70672850 YPTHWRWDYUNCCA-HFCFCKRRSA-N 631.770 4.620 30 40 KJEB biogenic C=C(C)COc1cccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1 96221002 CMGOHAWKTWFEKG-QGZVFWFLSA-N 502.475 4.678 30 40 KJEB biogenic CCN(CC)C(=O)[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N(C)C)c2)C1 100187189 ZKPYAUHQYKIHBS-WSEOLZFASA-N 598.770 4.671 30 40 KJEB Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 101311808 UMMBVRDEAMOEAJ-IIVWKTABSA-N 536.519 4.877 30 40 KJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCCN(C)C)cc1OC 102927310 XQDXPIAGYNWJKR-ONQGDUAMSA-N 524.658 4.811 30 40 KJEB COc1ccc(N2C(=O)[C@@H]3[C@@H](C(=O)c4ccc(OC)c(Br)c4)N4C=CC(C(=O)c5ccccc5)=C[C@@H]4[C@@H]3C2=O)cc1 253487768 PSZJESILQDUURU-DALQOBCZSA-N 613.464 4.844 30 40 KJEB C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(O)c(OCC)c1)C(C(=O)Nc1ccccc1)=C(C)N=2 408821492 ICMAVRHNCXSTCQ-LAUBZIAYSA-N 644.547 4.753 30 40 KJEB C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccc(Br)cc4)cc3)C2=O)cc1OC 408834020 SQLZYQJBZTWQSG-HZHRSRAPSA-N 561.388 4.715 30 40 KJEB CCOc1cc(C2C3=C(CCCC3=O)N(CCCOC)C3=C2C(=O)CCC3)cc(I)c1O 408895354 HALUXGADULLGSX-UHFFFAOYSA-N 551.421 4.845 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCc2cccc(F)c2)c(OC)c1 408955387 QJRNYTPYFZLKSX-MZMJXSTFSA-N 701.546 4.696 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(I)c(OCC)c(OC)c2)C1=O 409007041 NCXDMVTWIOFQRD-UYRXBGFRSA-N 593.439 4.868 30 40 KJEB CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)ccc1OCc1ccccc1C#N 409050358 UYJMIQQCQVHFSQ-JLKMOJGBSA-N 579.678 4.648 30 40 KJEB CCOc1cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc(Cl)c1OCc1ccccc1F 409123099 DSLLLCBNRHIASD-OAQYLSRUSA-N 501.938 4.921 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OCC)c(I)c1 409315900 KXIFHSDJTRCSAX-UHFFFAOYSA-N 598.235 4.540 30 40 KJEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Br)c1OCC(C)(C)C 409341514 DHUNCHFXKHNCPL-UHFFFAOYSA-N 539.224 4.943 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O 1531319432 SFXMFSUVURQSNY-XMUSQBDYSA-N 551.781 4.968 30 40 KJEB CCOc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1OC(=O)c1cc(C)cc([N+](=O)[O-])c1 8872334 SKLCFTPYKIENTB-ZCTHSVRISA-N 598.620 4.732 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1OC 9436797 NSOCGRSFLRTWRW-AREMUKBSSA-N 501.535 4.644 30 40 KJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cc(Br)c(OC)c(OC)c1 9968652 XTLAAAIRTRCNKA-RHZWSATBSA-N 501.377 4.697 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(CC)CC)cc1OCC 20391135 VLXPXJVDEYCMSP-PPHZAIPVSA-N 522.642 4.728 30 40 KJEB COC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(F)cc1 100160493 LWZZVZKWLHTMEE-DMTNHVFBSA-N 556.590 4.581 30 40 KJEB CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)ccc1OC(C)=O 100597736 HQLJLVLEXXBWRQ-NGOKVRLYSA-N 535.593 4.562 30 40 KJEB CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1OC 102562100 JQPAXAXISHMXGP-YFVVEFNMSA-N 545.636 4.906 30 40 KJEB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@H]3C=C(C(=O)c4ccccc4)C=CN32)cc1Br 150450788 AAGHCPNXUMZKEU-HLJLCZKJSA-N 627.447 4.564 30 40 KJEB CCOC(=O)COc1c(Br)cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1Br 408789153 OFUQZNZZTGZSQP-FQEVSTJZSA-N 591.252 4.895 30 40 KJEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N(CCCOC)C2=O)c(Br)cc1OCC(=O)O 408934150 LKBGPRKHTBXKRT-SVKHOINDSA-N 549.443 4.952 30 40 KJEB C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)ccc1OCc1ccc2c(c1)OCO2 408985985 YYXVNZXPZLIDTG-IWIPYMOSSA-N 510.546 4.952 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)OC)c([N+](=O)[O-])c1 409323738 PPWBYJWLCATFEI-LBPRGKRZSA-N 596.232 4.777 30 40 KJEB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1OCc1ccccc1C#N 409403148 YWBREOYQSZJKDH-OYKKKHCWSA-N 541.560 4.737 30 40 KJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1OCc1cccc(C(=O)O)c1 409404156 COWPIFDZVCQKBW-HZVDNRATSA-N 573.827 4.919 30 40 KJEB C#CCOc1c(OCC)cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531332906 ZCHLWWBIEAVKCO-NXYZXBHKSA-N 527.375 4.874 30 40 KJEB O=C1C(NS(=O)(=O)c2ccc(Br)cc2)=C([n+]2ccc(Cc3ccccc3)cc2)C(=O)c2ccccc21 1873303 XYMXTQZLUQPGPC-UHFFFAOYSA-O 560.449 4.554 30 40 KJEB COc1ccc(N2C(=O)[C@](c3c(C)[nH]n(-c4ccccc4)c3=O)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 3626882 SIONQJFIRLZVBE-HHHXNRCGSA-N 525.527 4.973 30 40 KJEB COc1ccc(C(=O)/N=C(\NCCc2c[nH]c3ccc(Cl)cc23)Nc2nc(C)cc(C)n2)cc1OC 18222782 PDYNZMUAYQKMMG-UHFFFAOYSA-N 506.994 4.686 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 34716304 RPQZWCKIKMWYGM-QFIPXVFZSA-N 514.051 4.984 30 40 KJEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC 97967801 YMPFCKVJFMDXKI-NDEPHWFRSA-N 561.635 4.901 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)nc2sc3c(c2c1=O)CC[C@H](C)C3 97979000 QUCNJSMNIGECMK-SFHVURJKSA-N 599.804 4.750 30 40 KJEB COc1ccc(OC)c(NC(=O)C[C@H]2S/C(=N\c3cccc(S(=O)(=O)N(C)C)c3)N([C@H](C)CCC(C)C)C2=O)c1 97981975 DBZQEMUPSJVFCJ-IVIBWBFYSA-N 590.768 4.739 30 40 KJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCCOc3ccccc3C)cc2)cc1 98047211 YVHICNILRDASBF-GDLZYMKVSA-N 544.648 4.991 30 40 KJEB COc1ccc(/C=N/N=C2/S[C@H](CC(=O)Nc3ccc(Cl)cc3)C(=O)N2c2cccc(O)c2)cc1OC 100860024 OQBLOVXWJBXFHK-GKNVEZOISA-N 539.013 4.930 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)cc1Br 103827079 FWDGWEFONVZKHM-BIWBSIMWSA-N 627.557 4.923 30 40 KJEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc(I)c1OCc1ccccc1 408724973 HZYVWDDJIZKSEY-MOEMJSKVSA-N 556.400 4.800 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(O)c(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OCC 408820288 WOTQHRHVZDRTRW-PKYOQBLNSA-N 630.122 4.652 30 40 KJEB C#CCOc1c(I)cc(Cl)cc1/C=c1\sc2n(c1=O)[C@H](c1ccccc1Cl)C(C(=O)OCC)=C(C)N=2 408825841 JPQJYPLQBFECBW-ZRELAVNMSA-N 653.325 4.722 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(C)n(-c5ccc([N+](=O)[O-])cc5)c4C)c(=O)n32)cc1 408850400 MZMQNTQNOLXIQR-LAUBZIAYSA-N 598.681 4.679 30 40 KJEB C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1cc(Br)ccc1OC)C(C(=O)OC(C)C)=C(C)N=2 408938634 AWAURTLSZRCXAL-VVNKCDPRSA-N 660.384 4.732 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCc2cccc(F)c2)c(OCC)c1 408958766 WRIJVUSWRVCQRY-FLVCQPMSSA-N 671.122 4.977 30 40 KJEB O=C1NC(=Nc2ccc(Cl)c(C(=O)O)c2)S/C1=C\c1ccc(Sc2nnnn2-c2ccccc2)o1 408993191 VBZMZMBVHCXTPO-BOPFTXTBSA-N 524.971 4.650 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC 409090894 RFMHYEOJWGWBOF-IAOUMNOZSA-N 600.096 4.557 30 40 KJEB Cc1ccc(NC(=O)COc2c(Cl)cc(C=Nn3c(O)nc4ccccc4c3=O)cc2Br)cc1 409353088 GJBRDXZWQCXCRS-UHFFFAOYSA-N 541.789 4.726 30 40 KJEB C=CCOc1c(OCC)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)c1Br 409402498 VXLGXLIMKODHEG-ZROIWOOFSA-N 584.217 4.648 30 40 KJEB COc1c(Br)cc(Br)cc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 6905723 MYFDDQVPSXPROI-ZVHZXABRSA-N 553.303 4.832 30 40 KJEB CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@H]2CCCO2)cc1OC 8441637 HFFOWKZQODIJPB-JIPXPUAJSA-N 537.609 4.793 30 40 KJEB COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3ccc(OC)cc3)S2)cc1 8952013 RBXGYEZJKQEOEM-JIDDHEAESA-N 503.580 4.642 30 40 KJEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OC)c1OCc1ccc(Cl)cc1Cl 59139936 SOBGJCOBDSKVHQ-UHFFFAOYSA-N 505.423 4.908 30 40 KJEB COC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@@H]1c1ccc(F)cc1 100152164 SDYKWOLDWQXINH-ZKMPZPQNSA-N 544.554 4.712 30 40 KJEB 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Cc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c2ccccc2n1CC(N)=O 409322260 JNGIJDGFPXJKHI-UHFFFAOYSA-N 520.431 4.837 30 40 KJEB C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409352324 BXYMSMBNZIXROR-QGZVFWFLSA-N 520.684 4.806 30 40 KJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc(Cl)c(OCC(N)=O)c(Cl)c1 1531128399 JOGFZYZFQFVSLW-WMDMUMDLSA-N 526.218 4.510 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O 1531319430 SFXMFSUVURQSNY-IJTYQOOWSA-N 551.781 4.968 30 40 KJEB CC[C@H](C)/C(NC(=O)OCc1ccccc1)=C(\O)N=C(CCC(=O)O)C(=O)N/C(C(=O)N[C](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1)=C(/C)O 1560405162 GEHGFUIXYQXAQS-HNNDDQIJSA-N 816.719 4.784 30 40 KJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(Cl)c3)[C@@H]2c2cccc(F)c2)nc1C 8934696 RDLWQKZUSXKOLA-SFHVURJKSA-N 516.934 4.822 30 40 KJEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@H]3c3cccc(Br)c3)oc12 9070736 IKFFWWXKTRYUMG-MRJHHRETSA-N 513.388 4.577 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(OC)c(OC)c4)[C@H]3c3cccc([N+](=O)[O-])c3)c2c1 59090370 IQJPATJRXJLULT-HHHXNRCGSA-N 557.559 4.923 30 40 KJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 408702997 ZLUQJTFVUKOWHJ-HXUWFJFHSA-N 503.349 4.751 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)cc1 408944520 MSVLLGNWURMMIF-CBYYHRJHSA-N 583.504 4.523 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)cc(Cl)c3OCC#N)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 409039812 SEXMUBFOCYUJIP-ITIZVALFSA-N 616.523 4.803 30 40 KJEB C#CCN1C(=O)S/C(=C/c2cc(I)c(OCc3ccc([N+](=O)[O-])cc3)c(OCC)c2)C1=O 409058144 RQBNLNSRVWSTBY-XDHOZWIPSA-N 564.357 4.847 30 40 KJEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C#N)cc4)cc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 409092027 WYXBLWYUXJUYMN-KOHOJCOXSA-N 622.747 4.571 30 40 KJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Br)ccc1OCc1ccccc1F 409146513 TUOPWLFKDXYNLN-HXUWFJFHSA-N 502.336 4.631 30 40 KJEB C#CCOc1c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cc(Br)cc1OC 409154593 KKZAXCZZMIYDAY-UDWIEESQSA-N 545.411 4.543 30 40 KJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OCC(=O)OC(C)C)c([N+](=O)[O-])c3)cc12 409281294 CXBPWCXMJSROIJ-UHFFFAOYSA-N 556.531 4.939 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(Cl)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC 409298997 YFCXVCCKRHSTLK-ZDUSSCGKSA-N 536.810 4.596 30 40 KJEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O 409323420 OBCJTWVBZAJTKE-UHFFFAOYSA-N 501.337 4.711 30 40 KJEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCc1ccccc1Cl 409407164 SNCQBDOLOLJFNC-GKHNXXNSSA-N 515.791 4.831 30 40 KJEB CCOC(=O)[C@@H](C)Oc1ccc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531303296 LDDSUIBXBMYDHQ-WPSVBWTFSA-N 545.390 4.793 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCOC)cc1OCC 9312161 ONWWBFGQPTUKER-QYBDOPJKSA-N 507.583 4.588 30 40 KJEB CCOc1ccccc1/C=c1/s/c(=C(\C#N)C(=O)Nc2ccc(C(C)C)cc2)n(-c2ccccc2)c1=O 9345186 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KJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Cl)ccc3OCC(=O)N3CCOCC3)cc12 409302484 GBZXDENKSKEWKJ-UHFFFAOYSA-N 573.005 4.592 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OCC)c(I)c1 409310454 VABLOKGNGNCSSF-UHFFFAOYSA-N 612.262 4.930 30 40 KJEB COCCc1noc([C@@H](CCS(C)(=O)=O)NC(=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)n1 1547138421 AFGQIVPYZMJVBQ-VDRNECNYSA-N 778.302 4.852 30 40 KJEB CCN1C(=O)/C(=C\c2cc(OC)c(N3CCCC3)cc2OC)S/C1=N\c1ccc(N2CCOCC2)cc1 12924174 SKJNYNLWJAYONR-GEZLPURSSA-N 522.671 4.765 30 40 KJEB C=CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl 14134203 MQSBACJLOSHUCO-MRXNPFEDSA-N 518.470 4.713 30 40 KJEB CCOc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)ccc1O 34871729 BNNICLCJBKCKKW-SANMLTNESA-N 521.541 4.768 30 40 KJEB CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 85902352 QDBYXULVNKQPIL-CTVFKMBTSA-N 536.669 4.584 30 40 KJEB 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Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1cccc([N+](=O)[O-])c1 409296482 IMJFQMLTUHGSAT-UHFFFAOYSA-N 538.314 4.745 30 40 KJEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OCC(=O)N1CCOCC1 409306450 QDQBBPKPHNYKQY-UHFFFAOYSA-N 687.183 4.511 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409405898 PIQDVWDEQYTCPR-INIZCTEOSA-N 520.929 4.838 30 40 KJEB COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1OCCC(C)C 8441492 VWLZRFNSTIJXTH-KDYSTLNUSA-N 537.609 4.649 30 40 KJEB Cc1ccc(C)c(Nc2nc(N/N=C/c3cc(Br)cc(Br)c3O)nc(N3CCOCC3)n2)c1 8872724 WDWKAFSVBLJHTC-BRJLIKDPSA-N 577.281 4.745 30 40 KJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(F)cc2)cc1 9271411 MCRNABPJRYXZSG-FQEVSTJZSA-N 510.543 4.949 30 40 KJEB N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1 9370968 MDTWOIRLVKKPEM-UHFFFAOYSA-N 500.605 4.665 30 40 KJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1OC 22839793 NDNKYFVUTZXXSR-LHSJRXKWSA-N 515.448 4.638 30 40 KJEB CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 32506561 YDYBABLIXATVNR-OQTOFKCSSA-N 502.502 4.762 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2cc(Br)c(O)c(OC)c2)nc1C 97955075 FXKSGRRFCPGUPU-OAQYLSRUSA-N 643.468 4.825 30 40 KJEB CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)OC)cc3)CC(=O)N2Cc2ccc(OC)cc2)cc1 100161536 PSYHYJVSDDJHMJ-HAIIOQGTSA-N 575.643 4.819 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2cccc(OC)c2OC)nc1C 101276751 OYXRGWZSRVUMGS-MOBKVPTQSA-N 564.616 4.755 30 40 KJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@@H]3c3ccccc3F)sc2c1 102657091 ACZZESVUOUZRCO-AYWGPLOBSA-N 518.522 4.842 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCc3ccccc3C#N)c(=O)n2[C@H]1c1ccc(OCC)cc1 408836723 USEUHFGLQDKEJZ-JLKMOJGBSA-N 609.704 4.656 30 40 KJEB C#CCOc1c(I)cc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1OC 408875751 KNOKATGJMZFYQU-UHFFFAOYSA-N 578.362 4.895 30 40 KJEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 408913539 VKAZLYLCLRBOIJ-MYKKPKGFSA-N 563.308 4.926 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Cl)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 408981013 HFJGYGFKLCDVRH-LRUGRNCASA-N 646.121 4.517 30 40 KJEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)cc1OCC(=O)O 409276612 UBXPPWZXVRNLCW-UHFFFAOYSA-N 514.376 4.561 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1cccc(C(=O)O)c1 409276972 AEEGSFGLVMXDQY-UHFFFAOYSA-N 551.353 4.789 30 40 KJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1Br)OCO2 409297019 JYBXIMHOKSDCMD-UHFFFAOYSA-N 507.182 4.830 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCC(=O)OC(C)C 409301315 ARPNVRCCSCJCQS-UHFFFAOYSA-N 536.810 4.596 30 40 KJEB C#CCOc1c(I)cc(/C=C2/SC(=S)N(CCC)C2=O)cc1I 409326342 AORJZFQOILZPNX-UKTHLTGXSA-N 569.227 4.519 30 40 KJEB CCOc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(=O)N1CCOCC1 1531099696 XRIIHGBDGUOQNH-MNDYBZJGSA-N 697.368 4.580 30 40 KJEB COc1cccc(NC(=O)C[C@H]2S/C(=N/N=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)NC2=O)c1 8722402 DNGBDCGAJCDKIX-KZJCWCHPSA-N 510.660 4.946 30 40 KJEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Br)c2)cc1 8914782 DEIOJQYMQPHART-QFIPXVFZSA-N 501.421 4.766 30 40 KJEB CCOC(=O)c1c(/N=C/c2cc(Br)cc(Br)c2O)sc2c1CCN(C)C2 9034169 RFVQKNPBQDENEI-ODCIPOBUSA-N 502.228 4.894 30 40 KJEB CC1(C)CC(=O)C2=C(C1)N(C[C@@H]1CCCO1)C(=O)[C@]2(NC(=O)c1ccc(Cl)cc1Cl)C(F)(F)F 12402178 KOLYEJCFQKMHGH-XMHCIUCPSA-N 519.347 4.689 30 40 KJEB CCOc1cc(/C=C2\C(=O)NC(=O)N(C3CCCCC3)C2=O)cc(Cl)c1OCc1ccccc1C#N 12868241 AXEIJLZNTAOBKG-CIAFOILYSA-N 507.974 4.984 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(OC)c(OC)c4)[C@H]3c3ccco3)c2c1 35164013 RHCGGWQQALGKGK-RUZDIDTESA-N 502.523 4.608 30 40 KJEB C[C@@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C 38535146 RGEUJFUPRWQDSF-CYBMUJFWSA-N 515.064 4.502 30 40 KJEB CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2Cc2ccc(OC)cc2)cc1 97960386 AJOIZHCRAVEYGJ-ZDESHFQZSA-N 561.616 4.731 30 40 KJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1Cl 97969019 JVXNINNXERRGRY-DEOSSOPVSA-N 556.015 4.630 30 40 KJEB COc1ccc(/N=C2/S[C@H](C(=O)Nc3ccc(OC)cc3)CC(=O)N2Cc2ccc(OC)c(OC)c2)cc1 100129255 XWPXIZKBHVNFTB-AGZANAATSA-N 535.622 4.882 30 40 KJEB C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@@H]([C@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@]1(O)[C@@H](C)C(=O)O[C@H]21 100504669 JGHHBSWUDDWFLZ-VEEUJZTASA-N 634.763 4.813 30 40 KJEB CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1 150385250 DBQSZZQIHPBVJB-OGZSXUKCSA-N 710.779 4.605 30 40 KJEB CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCN(c3ccc([N+](=O)[O-])c(N5CC5)c3)CC2)=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 245226297 PTIKTIDCDUNEOK-UAROLINZSA-N 942.032 4.508 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(Cc4ccccc4C#N)c4ccccc34)c(=O)n2[C@H]1c1ccc(F)cc1 408805537 GKTOAOYZTBDYHL-TZUCAZQYSA-N 576.653 4.812 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(-c5ccccc5[N+](=O)[O-])o4)c(=O)n32)cc1 408845169 LHMFJEWNBOGKTG-CMISJSSVSA-N 571.611 4.531 30 40 KJEB COc1cc(/C=N/NS(=O)(=O)c2ccc3c(c2)OCCO3)cc(Br)c1OCc1ccccc1Cl 408881174 KBDLPORLZLWLHE-LGJNPRDNSA-N 567.845 4.774 30 40 KJEB C=CCc1cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 408939689 BMQPWJNZHKPQJL-VVDKLCIYSA-N 703.749 4.822 30 40 KJEB C[C@@H](Oc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-])C(=O)O 409290788 NEFZKRPFDFPNRD-CQSZACIVSA-N 543.374 4.849 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(C(=O)O)cc2)cc1 409300393 WJGDBPGMJZNPMI-UHFFFAOYSA-N 506.356 4.881 30 40 KJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Cl)c(OCC(N)=O)c(Br)c3)cc12 409305175 MBKYBXNEPJGPMM-UHFFFAOYSA-N 581.810 4.981 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(I)cc2C)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409360595 ORUSEOYMIREPLW-QGZVFWFLSA-N 575.476 4.907 30 40 KJEB CCOc1cc(/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 1529342614 LIZXESAYGOFUMK-FTVGGGRPSA-N 521.411 4.814 30 40 KJEB CCOc1cccc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)c1 6197101 JFQMMSUBIQNDHX-RBTNQOKQSA-N 521.610 4.654 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1OC 9436799 NSOCGRSFLRTWRW-SANMLTNESA-N 501.535 4.644 30 40 KJEB CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)ccc1OCCC(C)C 20533208 GSFZZMJIFVDQQQ-PIIWDFAUSA-N 536.669 4.974 30 40 KJEB O=[N+]([O-])c1ccc(Cl)c(-c2ccc(/C=N/Nc3nc(Nc4ccc(F)cc4)nc(N4CCOCC4)n3)o2)c1 100502272 FKMPSDXUNYIKSJ-MZJWZYIUSA-N 538.927 4.859 30 40 KJEB COc1cc2c(cc1OC)[C@@H]1C/C(=N/[C@@H](Cc3ccccc3)C(=O)O)C3=C(CC(C)(C)CC3=O)N1CC2 100742781 YCYOOZDOGMBHED-ABASRBDNSA-N 502.611 4.787 30 40 KJEB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 408725708 IVWIXLOCCUGHMC-WLNFRNCRSA-N 735.556 4.591 30 40 KJEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(OCc3cccc([N+](=O)[O-])c3)c(I)c2)nc1 408749412 GPKODLBKOAFWSR-YVNNLAQVSA-N 519.255 4.528 30 40 KJEB C=CCOc1c(I)cc(/C=C2/C(=O)N(C(=O)c3ccccc3)N=C2C)cc1OCC 408940919 VPDZKLVUIDRAGK-LDADJPATSA-N 516.335 4.697 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cn(Cc2ccc(Br)cc2)c2ccccc12 408958325 VSRCRKJSXUTIMV-BQWLSSAGSA-N 676.568 4.973 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409032346 CUYPNHNIXGGNJR-KDDCWKTLSA-N 776.662 4.971 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)Nc1ccc(F)cc1 409286975 RRDYKSZDNAILQP-UHFFFAOYSA-N 568.359 4.668 30 40 KJEB COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(=O)O 409287176 ZAFQPWMAFAQTCI-UHFFFAOYSA-N 567.234 4.573 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@H](C)C(=O)OC)c([N+](=O)[O-])c1 409320489 PZYFTZIURCLHHI-CYBMUJFWSA-N 565.808 4.886 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@H](C)C(=O)OCC)c([N+](=O)[O-])c1 409334722 MSQPVEDASVLOTA-OAHLLOKOSA-N 575.416 4.631 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCCC)c2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409357250 IDJIHUSLHCBFOP-QGZVFWFLSA-N 542.061 4.906 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCc3csc(-c4cccnc4)n3)C[C@H]1C)C2=O 604406409 ZRLMMPCRJYTGAV-PTFIGZPYSA-N 526.014 4.515 30 40 KJEB biogenic COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(CO/N=C/c5ccccc5)nc4c32)cc1 2423951 DIRVCOVCTMYXIH-OVNXQDIVSA-N 509.566 4.851 30 40 KJEB O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccco1)C[C@@H](O)CON=C1c2ccccc2-c2ccccc21 2685755 ADYDBUUYYYWSAO-HXUWFJFHSA-N 523.010 4.934 30 40 KJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 8440925 GXBFQSCKGIUEMT-XMMPIXPASA-N 543.458 4.539 30 40 KJEB N#Cc1c(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2C[C@@H]2CCCO2)sc2c1CCCC2 8446264 MNLNMPDSPBFLQK-SFHVURJKSA-N 526.663 4.751 30 40 KJEB C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)N2CCN(c3ccccc3)CC2)ccc1Cl 13137305 HLIDNAUDKHRIEO-UHFFFAOYSA-N 514.022 4.823 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCc5ccccc5C#N)cc4)c(=O)n32)cc1 100305070 MCFZEDGFNQZGQU-HVDVVURSSA-N 591.689 4.814 30 40 KJEB Cc1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2-c2ccccc2)cc1C 100989097 DHWCWEFQKHLUNM-YLJYHGGMSA-N 562.607 4.826 30 40 KJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCOC)cc1OCC 102933427 DPQAWCGHLWJFFB-IOUQRVAPSA-N 509.599 4.656 30 40 KJEB COc1ccccc1NS(=O)(=O)c1ccc(N/N=C2\C(O)=Nc3c(Br)cccc32)c([N+](=O)[O-])c1 102983865 PIQDQGILDCPQPT-UHFFFAOYSA-N 546.359 4.585 30 40 KJEB CC[C@H]1CS/C(=N\c2ccc(OC)cc2)N1C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 103028911 JQBSRGTYVWOCQB-GNYBCZIXSA-N 506.605 4.728 30 40 KJEB C[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)[C@H]1C 253575698 UXTNPNSRDOPJRJ-XBJOCOQJSA-N 679.756 4.809 30 40 KJEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Br)c1OS(=O)(=O)c1ccc(C)cc1 408762822 LJVQZAISEPXOAD-FSJBWODESA-N 565.358 4.796 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCc5cccc(C(=O)O)c5)cc4)c(=O)n32)cc1 408854071 WZCVCWVJKMXRDG-DDBFQISPSA-N 610.688 4.640 30 40 KJEB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(I)c1OCc1ccccc1C#N 408903104 PENPLAMMQLYTQB-QRVIBDJDSA-N 579.419 4.911 30 40 KJEB C/N=C1/S/C(=C/c2cc(I)c(OCc3cccc([N+](=O)[O-])c3)c(I)c2)C(=O)N1C 408928596 CNMLQMMKESUQNE-FJQPQQQZSA-N 635.221 4.915 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OCC 408989199 SMECGMYQRIBTHM-FHJMOKKUSA-N 566.679 4.899 30 40 KJEB O=C(NCc1ccccc1)c1c(/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)sc2c1CCCC2 409168031 KSHLGLXIYBGVSG-ZCTHSVRISA-N 517.651 4.545 30 40 KJEB C[C@H](Oc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-])C(=O)O 409290785 NEFZKRPFDFPNRD-AWEZNQCLSA-N 543.374 4.849 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(OCC)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409306801 PZUFHACHFMPLSC-OAHLLOKOSA-N 575.416 4.802 30 40 KJEB N#CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O 409310791 WMUTYGZDRWWMIR-UHFFFAOYSA-N 510.348 4.899 30 40 KJEB CNCc1cc(C)nc(SC2=NC(C)=C(C(=O)Nc3ccccc3)[C@@H](c3cc(OC)c(OC)c(OC)c3)N2)c1C#N 409334903 JCGRJNAEDHHQSJ-AREMUKBSSA-N 572.691 4.712 30 40 KJEB COc1cc(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1ccc(Br)cc1 409356610 GGZFYBNRPYHYOI-UHFFFAOYSA-N 514.763 4.988 30 40 KJEB N#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)c(Cl)c3)C2=O)cc1 409362223 UKBJIGPEVNNLNV-MFOYZWKCSA-N 506.765 4.680 30 40 KJEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1OCc1cccc(C(=O)O)c1 409409828 XOSGLMFYVSFRLD-KODHJQJWSA-N 559.800 4.529 30 40 KJEB COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc(OC)c1OC 9354112 HDXMEFUHWSKPFD-DNOBIOAJSA-N 529.589 4.857 30 40 KJEB CCOc1ccccc1Oc1c(C)n[nH]c1-c1ccc(OCC(=O)Nc2cccc(/C(C)=N/N)c2)cc1O 13720338 TWOLHTKQBJMFQV-KBVAKVRCSA-N 515.570 4.982 30 40 KJEB COc1cccc([C@H]2C3=C(C[C@@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3nc(C(F)(F)F)nn32)c1 22821971 NHVGPJFWHMAIOO-QRQCRPRQSA-N 500.477 4.738 30 40 KJEB O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl 32634928 RJIAVUWMBWJCPT-BEGJPEKJSA-N 502.967 4.593 30 40 KJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 102858827 DBHZVICHQZXVPF-MRJHHRETSA-N 522.579 4.580 30 40 KJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)c(OCC#N)c(I)c1 408795233 LHHBEPWCVYQHAP-GOSISDBHSA-N 591.199 4.697 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(C)n(-c5ccc(F)cc5)c4C)c(=O)n32)cc1 408858342 RVWJKIHKFKBREC-HDFSHUSISA-N 571.674 4.910 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccccc3)c(Br)c2)C(=O)NC1=S 408902555 JVZUXTVULPAEAX-OQLLNIDSSA-N 536.245 4.603 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCc2ccc(F)cc2)c(OC)c1 408957895 ULJITKUXNOAHOJ-STZNVWQGSA-N 657.095 4.587 30 40 KJEB C=CCOc1c(I)cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1OC 409075969 ZQISZVANEGXTMD-UHFFFAOYSA-N 577.415 4.753 30 40 KJEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(I)c1OCC(=O)O 409103481 WTBPZGKUWKKXGL-LIMNOBDPSA-N 553.231 4.526 30 40 KJEB CC(C)/N=C1\S/C(=C/c2cc(I)cc(Br)c2OCC(=O)O)C(=O)N1C(C)C 409201324 LMWYNWAKCMXBCF-KFOSQFEPSA-N 567.243 4.606 30 40 KJEB CC(=O)Oc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409279592 JDYYINHRALIOOC-UHFFFAOYSA-N 507.728 4.652 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Br)cc1[N+](=O)[O-] 409285218 WRRKEPOXMKFCQV-LBPRGKRZSA-N 596.232 4.605 30 40 KJEB CC(=O)Oc1c(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Br 409301929 CBIXILIVNWGJKE-UHFFFAOYSA-N 558.024 4.800 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(=O)N2CCOCC2)c(Br)c1 1531309696 BDHHDYGLBRWOOI-XODNFHPESA-N 626.733 4.647 30 40 KJEB COc1ccc(/C=N/n2c(C)nc3c([nH]c4ccc(Cl)cc43)c2=O)cc1CN1C(=O)c2ccccc2C1=O 2330441 GZAPAOCLOBDHNQ-VVEOGCPPSA-N 525.952 4.527 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccccc1C 8416078 FBAYFMKRSRXVGN-HDYLNDSGSA-N 503.595 4.718 30 40 KJEB Cc1ccc(NC(=O)C[C@H]2S/C(=N/N=C/c3c(C)nn(-c4cccc(Cl)c4)c3Cl)NC2=O)cc1 12566926 ZMBNGTBWKKMEMB-MTYDYXEWSA-N 515.426 4.746 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)nc1C 97969075 PALYUTOMUNZYED-QFIPXVFZSA-N 582.631 4.754 30 40 KJEB 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(Br)cc3)N2C=C1)c1ccccc1 101064566 HCCOQHFZWAOTQM-DQTXXJETSA-N 597.421 4.556 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@H]2c2cccc(Cl)c2)nc1C 101278228 QNGJBFGKRBXEFM-JBCNATCCSA-N 552.992 4.845 30 40 KJEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2Cc2cccnc2)ccc1O 102550987 UJHBQCPENSOQBY-CJJGVWJISA-N 502.567 4.843 30 40 KJEB N#Cc1ccccc1COc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1Cl 408856126 JCMPDPUPMNJCML-CNHKJKLMSA-N 536.327 4.839 30 40 KJEB CN1C(=O)/C(=C/c2cc(I)cc(Br)c2OCC(=O)O)S/C1=N/c1ccc(N2CCOCC2)cc1 408928845 FHBXJEJHHWUDHU-DTXFAVTCSA-N 658.312 4.588 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(Cc4ccccc4C#N)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409032995 KBWPXBOPSWEJLX-QBXSFHPBSA-N 690.778 4.623 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(OCC)c1OS(=O)(=O)c1ccc(Cl)cc1 409075530 RKVWGDIONRJDQL-XQNSMLJCSA-N 567.019 4.901 30 40 KJEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(OC)c1OCc1ccccc1 409086184 GHDBPUFYUNFXMU-PCLIKHOPSA-N 511.578 4.843 30 40 KJEB Cc1cc(/C=C2\SC(=Nc3ccc(N4CCOCC4)cc3)N(C)C2=O)c(C)n1-c1ccccc1C(=O)O 409212576 NCIGWHFHODDJIJ-KSVGNYRWSA-N 516.623 4.863 30 40 KJEB CCOc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1 409280204 AVBFZEKJGTYLQV-UHFFFAOYSA-N 643.697 4.931 30 40 KJEB O=C(O)COc1c(Br)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409296326 SYCNUGQZSDSPFV-UHFFFAOYSA-N 563.320 4.826 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1ccc(OCc3ccccn3)cc1)C2=O 524730446 JFAGMHQRSPHVEI-SDFBSAGKSA-N 575.017 4.812 30 40 KJEB biogenic COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCC#N)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547139069 ZQHKMHSNPQGGIU-ITEABVRESA-N 571.051 4.628 30 40 KJEB biogenic COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@@H]1CCCO1)[C@@H]2c1ccc([N+](=O)[O-])cc1 3639973 OQPMVZJCDLBIFH-NUANOYTQSA-N 518.566 4.687 30 40 KJEB Cc1ccc(Nc2nc(N/N=C/c3ccc(Br)c([N+](=O)[O-])c3)nc(N3CCOCC3)n2)c(Br)c1 6195191 PGWLHGNGZXDFAU-WYMPLXKRSA-N 592.252 4.639 30 40 KJEB Clc1ccc(Sc2ccccc2/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc1 8872387 JVXUSENWLWBKHD-OVVQPSECSA-N 510.067 4.949 30 40 KJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)c(C)c1 9994462 ROYLCHXULPZLAF-MUUNZHRXSA-N 518.654 4.984 30 40 KJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@H]1c1cc(OC)ccc1OC 20229481 ACTULTUHYBRLBR-XMMPIXPASA-N 517.022 4.676 30 40 KJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)[C@H]2c2ccc(OC(C)C)cc2)nc1C 102734290 RKUKPOULQGPOTR-JBCNATCCSA-N 522.579 4.660 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@H]2c2ccccc2OCC)nc1C 102856819 WCMXSCADGLYEJJ-HOGKFDNTSA-N 536.606 4.970 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(OC)c(OC)c2)nc1C 102862850 CHUOGDDZKSDFCH-HOGKFDNTSA-N 552.605 4.589 30 40 KJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(C)cc2)cc1 102882577 KYDWHRVOYPUYNM-JBCNATCCSA-N 506.580 4.962 30 40 KJEB C=CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1cccs1)C(C(=O)OCC)=C(CCC)N=2 408919845 DFTFWTKZQLHPDP-RNHBDSLOSA-N 573.534 4.967 30 40 KJEB 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(OCC)c1 408949979 LVUQEZZDNJICCZ-FNTKOXOASA-N 697.141 4.536 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(OCc2ccccc2F)c(OC)c1 408959075 YFBHWSYHAZDFIN-STZNVWQGSA-N 748.546 4.538 30 40 KJEB COc1cc(/C=C2\SC(=Nc3ccc(Cl)c(C(=O)O)c3)NC2=O)cc(Br)c1OCC#N 408987443 XTIKZPBKKIYUAD-PXNMLYILSA-N 522.764 4.603 30 40 KJEB CCOc1ccc(Br)cc1/C=C1/S/C(=N\c2cccc(C(=O)N3CCOCC3)c2)N(CC)C1=O 409157259 VDXWMXWLGQBDIY-GUYNSBPLSA-N 544.471 4.944 30 40 KJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1I 409237375 IIHKWQRVWXQDRX-VCHYOVAHSA-N 538.338 4.670 30 40 KJEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC(=O)Nc1cccc(F)c1 409357096 ITZUYWPZGAKHGT-UHFFFAOYSA-N 575.778 4.565 30 40 KJEB C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1c(C)cc(I)cc1C 409364937 WQTVRPCJMDZSNE-UHFFFAOYSA-N 575.476 4.655 30 40 KJEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1 409408716 KZRHMSNYMQUNHT-UHFFFAOYSA-N 518.422 4.743 30 40 KJEB CCOC(=O)COc1c(OC)cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 1531275176 BOLLCUHVESKODF-QJXMJWHHSA-N 546.418 4.514 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)ccc1OC(C)=O 1531317431 JCKJHZFKJRSRDR-FOKLQQMPSA-N 507.182 4.682 30 40 KJEB C=CCNC(=O)[C@@H](OC(=O)c1ccc(C(C)(C)C)cc1)[C@H](OC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCC=C 5239398 GCEPSNAJKGQLFQ-UIOOFZCWSA-N 548.680 4.637 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2ccccc2F)nc1C 9044222 VTULZPLARPYIQU-HXUWFJFHSA-N 510.543 4.867 30 40 KJEB COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3OC)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 9846391 PZWWBZLISCLHDK-GUMONVLZSA-N 519.579 4.593 30 40 KJEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@H]3c3ccc([N+](=O)[O-])cc3)cc2)c1 20232040 DXCCVWKDBYAGRW-AREMUKBSSA-N 515.566 4.622 30 40 KJEB CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(OC(=O)C(C)(C)C)c4c(c3C2=O)C(=O)C(N(C)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 85907535 DKRBBFNVGJKSJY-ZXSKIZKSSA-N 822.949 4.766 30 40 KJEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1OC 97952935 NHABYGMQIPQVDP-HHHXNRCGSA-N 547.608 4.510 30 40 KJEB COC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccs1 100171964 BUDLOSMADGGPHA-XRODADMRSA-N 562.619 4.643 30 40 KJEB O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@@H](c2cccc(O)c2)/C1=C(\O)c1ccc2c(c1)OCCO2 102594936 PFGDAYOTHCZSSE-AYWGPLOBSA-N 559.625 4.934 30 40 KJEB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccc3c(c2)OCO3)[C@H]2C(=O)N(c3sc4c(c3C#N)CCC4)C(=O)[C@@H]12 408733101 WDWKNROJOKZMGF-KZLKLZAKSA-N 550.592 4.667 30 40 KJEB C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1I 408769799 PBEAWSKVBVQHAC-QJWUKVPRSA-N 849.279 4.799 30 40 KJEB C=CCOc1c(I)cc(Cl)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(C)cc1)C(C(=O)OCC)=C(C)N=2 408833062 RKONOOKSHPFKBT-QCHPHUCNSA-N 634.923 4.930 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(I)c(OC)c(I)c4)c(=O)n32)cc1 408847342 UEILKDSRYMSQQK-CVGPFBNFSA-N 742.373 4.581 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(Cl)cc3)c(OCC)c2)C(=O)NC1=S 408902643 PDYIMPNMZAEVBR-LICLKQGHSA-N 535.847 4.893 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccccc2)c(Br)c1 408951901 NNLUAJSWBRILTB-KJKYMQMDSA-N 653.530 4.549 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2cccc(C)c2)c(I)c1 408959209 YSRUQXQMDVRJPZ-MCOUPYJHSA-N 714.557 4.699 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC#N)c(I)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 409035485 PTKNBBQMMNLQSG-PLQXQRLBSA-N 752.425 4.864 30 40 KJEB C=CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1I 409041392 VMHXELXIIXISBK-PZHBDVNGSA-N 712.347 4.572 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)N2CCOCC2)c(Cl)c1Br 409336488 SXOKBEMZSUXUHL-UHFFFAOYSA-N 656.759 4.656 30 40 KJEB Cn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 409346309 JWRAGXXBIUSCPG-HNNXBMFYSA-N 540.690 4.699 30 40 KJEB CCOc1c(OC)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531124436 OYZNMTSMSMXTEV-MSXFZWOLSA-N 503.353 4.654 30 40 KJEB CC1=C(C(=O)c2ccccc2)[C@@](NC(=O)c2ccco2)(C(F)(F)F)C(=O)N1CCc1ccc(F)cc1 2409560 MYGYSGACRIDCQY-VWLOTQADSA-N 500.448 4.691 30 40 KJEB C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 8407391 JMFBHTWRSFORRR-YJADQXIJSA-N 603.922 4.788 30 40 KJEB COc1ccc(NS(=O)(=O)c2cccc(N/C(=N/S(=O)(=O)c3ccccc3)c3ccc(F)cc3)c2)cc1 8686812 MBFJXJXTFLDDHM-UHFFFAOYSA-N 539.610 4.883 30 40 KJEB CC(C)CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)c1 9375095 AVJBLJARHVPBJE-NFQMXDRXSA-N 506.643 4.965 30 40 KJEB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 59836833 VEDJOTYVJUPILC-UHFFFAOYSA-N 528.446 4.911 30 40 KJEB C=CCOc1c(I)cc(/C=C2\C(=O)N(c3ccc(C)cc3)C(=S)N=C2O)cc1OC 97960881 ACCRUURCIQUAPS-YBEGLDIGSA-N 534.375 4.845 30 40 KJEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(CC)CC)cc1OC 97969324 CWNDHERXICVXST-NDEPHWFRSA-N 552.668 4.956 30 40 KJEB COc1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2nccs2)cc1OC 102799010 ZLVSPPOHMSUCNX-GHNGSUTGSA-N 501.358 4.549 30 40 KJEB COc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]3C=C(C(=O)c4ccccc4)C=CN32)cc1Br 104056406 YOFZTKJFGWYBFW-MIRJVGOZSA-N 583.438 4.836 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 109125354 GFOAZTGHWDVCRX-QHCPKHFHSA-N 538.630 4.547 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc(C)cc2)c(Br)c1 408942606 DVSAASQBYFFRKC-CBXWFWILSA-N 667.557 4.857 30 40 KJEB COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1OCC(=O)O 409068290 IKSOYWSBELKZDO-UHFFFAOYSA-N 532.431 4.894 30 40 KJEB COC(=O)[C@H](C)Oc1c(Cl)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409278020 CLRMKAMRHYTGNG-LBPRGKRZSA-N 551.781 4.667 30 40 KJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)Nc1ccc(F)cc1 409286555 ZAXDVGVZYFSOFB-UHFFFAOYSA-N 569.387 4.523 30 40 KJEB CCN1C(C(=O)c2ccccc2)=C(NC(=O)COc2cccc3ccccc23)c2ccccc2S1(=O)=O 1405750 BJMXXDKJNYEBKB-UHFFFAOYSA-N 512.587 4.611 30 40 KJEB N#Cc1cc(Sc2cc(C#N)c(C#N)cc2-n2nnc3ccccc32)c(-n2nnc3ccccc32)cc1C#N 2762289 XHDSCQSDCFGKAK-UHFFFAOYSA-N 520.541 4.792 30 40 KJEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3ccc(Br)cc3)oc12 20219811 UAGRYCULBQCCGW-OAQYLSRUSA-N 513.388 4.734 30 40 KJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OC)c(OC)c2)cc1C 24080867 WCFRWOOWHWKDNH-AREMUKBSSA-N 510.631 4.721 30 40 KJEB O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c1O 59417918 ZUHJBMBODMEROI-MTDXEUNCSA-N 510.558 4.866 30 40 KJEB COC(=O)[C@H](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)c1ccccc1 85907060 FZMJVIPEDOROSZ-ZDCIWJJOSA-N 520.670 4.879 30 40 KJEB CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2CCc2ccc(F)cc2)cc1 97960355 XZSRSLRCTDEFMS-NKPIAXQISA-N 563.607 4.904 30 40 KJEB Cc1cccc(NC(=O)/C(C#N)=c2\s/c(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2-c2ccccc2)c1 102078267 LUUJNAGWGHTAHR-UGLHAUBZSA-N 548.580 4.517 30 40 KJEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1 102865055 ABYMGAFBZYDRAN-ZHHPLPSFSA-N 524.415 4.946 30 40 KJEB C=CCSc1nnc(NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)s1 224801747 HQGXPOSYBWGXPG-UHFFFAOYSA-N 509.078 4.920 30 40 KJEB C=CCOc1c(Br)cc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1Br 408564514 DGTRPWXMNPKGLW-JROBLHLSSA-N 563.246 4.831 30 40 KJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cccc(Br)c1 408702939 WHGPUDHMHOXOLZ-FQEVSTJZSA-N 503.349 4.751 30 40 KJEB CC(=O)Oc1cccc(/C=C2\S/C(=N\c3ccc4c(c3)OCO4)N(c3ccc4c(c3)OCO4)C2=O)c1 408976533 FYUXNXARBWVKGA-XKAKKPPJSA-N 502.504 4.878 30 40 KJEB C=CCOc1c(I)cc(/C=N/n2c(S)nnc2-c2ccccc2)cc1OCC 409071750 PJRVJAJGHXXZRZ-LPYMAVHISA-N 506.369 4.684 30 40 KJEB NC(=O)COc1c(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409292778 VJFZHDQSZGXQNK-UHFFFAOYSA-N 552.330 4.771 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(S(=O)(=O)NC(C)=O)cc2)o1 409312375 LDIGAAOBBCOIFK-OAHLLOKOSA-N 571.453 4.640 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1c(C)cc(I)cc1C 409346459 OFVAYFBVVUQTIX-UHFFFAOYSA-N 595.894 5.000 30 40 KJEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@H](C)NC(=O)c1ccccc1C 409356902 HXHJWUCUMHMWIL-INIZCTEOSA-N 508.673 4.640 30 40 KJEB C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1nc(-c2ccc(C)cc2)cs1 409359864 OANXADRBSBTOOV-UHFFFAOYSA-N 518.668 4.865 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)OC 1531245068 OGPOKJXRHQLVQI-UQJRAWQTSA-N 565.808 4.886 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OCC(=O)OC(C)C)c1 1531333096 AYYUURVASDCRBE-PASSITCSSA-N 500.393 4.885 30 40 KJEB COc1ccc(Nc2nc(N/N=C/c3cc([N+](=O)[O-])ccc3OC)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1 8872717 OTHGZCDNFAZXHG-AFUMVMLFSA-N 531.489 4.638 30 40 KJEB CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2Cc2ccc(OC)cc2)cc1 97960385 AJOIZHCRAVEYGJ-VYBVFNFSSA-N 561.616 4.731 30 40 KJEB CCN(CC)S(=O)(=O)c1ccc(-c2ccc(/C=C/C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)cc1 97981628 ICBNVMCQFXRBBP-GZTJUZNOSA-N 542.679 4.658 30 40 KJEB COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(CCc3ccc(OC)c(OC)c3)/C(=N/c3ccc(OC)cc3)S2)cc1 100281232 QGQLMZCUKYWJHU-SKCJHTIKSA-N 577.659 4.702 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(Cc4ccccc4C#N)c4ccccc34)c(=O)n2[C@H]1c1ccc(OC)cc1 100618684 BVXXMSPHVDSUSQ-OIUASMPBSA-N 588.689 4.682 30 40 KJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1C 102875613 QJMQFIVRKUVZBU-MIOXIQPJSA-N 542.632 4.940 30 40 KJEB CC/N=C1/S/C(=C/c2cc(I)c(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C(=O)N1CC 408930909 DRKSTQGOZIAECS-SMDKXQNSSA-N 583.423 4.769 30 40 KJEB C=CCOc1ccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1I 409173114 JXHLIUQQACZVDR-YBFXNURJSA-N 502.333 4.964 30 40 KJEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1c(F)cc(F)cc1Br 409341487 DETKWPZZECYCHQ-UHFFFAOYSA-N 525.375 4.823 30 40 KJEB C=CCc1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(=O)N1CCOCC1 1531263130 NOZRAUUBVKXRJI-AMBXXVILSA-N 611.537 4.920 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(O[C@H](C)C(=O)O)c([N+](=O)[O-])c1 1531269817 LSLQIWYWTNYEET-BPDROILWSA-N 582.205 4.516 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(OCC(=O)OC)c(OC)c1 1531277947 JSLSLYYFRBYAQV-RCMPGLAHSA-N 628.261 4.720 30 40 KJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3cccc(Oc4ccccc4)c3)ccc2O1 8383649 XIRPMWSIWRYBTJ-ONOMSOESSA-N 540.616 4.713 30 40 KJEB COc1ccc(CCNC(=O)c2c(N)n(/N=C/c3c[nH]c4ccccc34)c3nc4ccccc4nc23)cc1 9461821 GVJYGPSSGPVKSL-ATZGPIRCSA-N 503.566 4.511 30 40 KJEB CC(C)(C)P(=NC(=S)N/N=C/c1cccc(Cl)c1Cl)(N1CCOCC1)N1CCOCC1 12589502 XEUAHKSYPAYMHD-HZHRSRAPSA-N 506.440 4.696 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2cccc(OC)c2OC)nc1C 53306236 IDUMHRFFNVWDKY-OAQYLSRUSA-N 552.605 4.745 30 40 KJEB O=S(=O)(/N=C(/NCCCCN/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 96022658 QLWBIOXSSDIZHD-UHFFFAOYSA-N 574.728 4.617 30 40 KJEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 97953139 COJRWPUCFMTTGQ-HSZRJFAPSA-N 534.590 4.997 30 40 KJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Br)cc2)c(C)c1 98047039 CMYNNBGTJICEGG-VWLOTQADSA-N 557.485 4.847 30 40 KJEB O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1 101064584 UAWCVSWZTNHWJU-KEVKATSASA-N 571.402 4.966 30 40 KJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(O)c(OC)c1 102929896 MVVYUCUHJCFDHN-ONQGDUAMSA-N 517.578 4.746 30 40 KJEB C#CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc(Br)cc1OC 408809657 HIGZRKMYAYXZSZ-USDTVRPUSA-N 674.573 4.674 30 40 KJEB C#CCOc1c(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc(Br)cc1OC 409160509 QPAZASZDTPRJNC-YBFXNURJSA-N 529.412 4.762 30 40 KJEB CCOc1c(I)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC 409283137 QEUUQBYBENPXSM-UHFFFAOYSA-N 556.198 4.616 30 40 KJEB CCOC(=O)[C@H](C)n1c(C)c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c2ccccc21 409290647 MSQFJBDEBPJIFX-INIZCTEOSA-N 509.404 4.991 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCc1ccc2c(c1)OCO2 409296961 JNSVGXUYSHQDJF-UHFFFAOYSA-N 536.382 4.920 30 40 KJEB COC(=O)[C@@H](C)Oc1c(Br)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409301771 CCKLSXSDLAFVEY-OAHLLOKOSA-N 557.401 4.937 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 409316005 XAEDAUUTONNTIP-GJZGRUSLSA-N 545.390 4.793 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)OC 409327220 RKUXNJDTLFEKBN-LBPRGKRZSA-N 596.232 4.605 30 40 KJEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCc1ccc(Br)cc1 409402460 FHIZFFNYAMSUKB-SNHGZMDHSA-N 515.791 4.831 30 40 KJEB CCC/N=C(\NC)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(=N/CCC)NC)cc3)cc2)cc1 4726704 YYHZBKXPEIXQCF-UHFFFAOYSA-N 512.658 4.943 30 40 KJEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(CC)CC)cc1 9312261 LWKJMOFLZXLZHX-VDLDRNGKSA-N 504.627 4.728 30 40 KJEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1 97939775 VYFAYGSOYMVZNR-QLXKLKPCSA-N 568.648 4.976 30 40 KJEB COc1ccc(N/N=C2\C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1 100005793 OCXNOPSSOHAPAJ-NFFVHWSESA-N 543.521 4.854 30 40 KJEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 102605712 IXEHZTBIMRWBOA-ZHHPLPSFSA-N 534.590 4.840 30 40 KJEB O=C1C(=O)N(c2nnc(SCc3ccccc3F)s2)[C@H](c2ccc(O)cc2)/C1=C(\O)c1ccco1 102867900 APGLGPMUBFLIFA-LFVOPCPISA-N 509.540 4.894 30 40 KJEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)ccc1OCCC(C)C 102888381 BOXQWMTUFZWYJN-DFXXOVSGSA-N 552.668 4.655 30 40 KJEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)ccc1OCc1ccccc1 102928027 WZRXHGVHHGHLSD-MIOXIQPJSA-N 571.630 4.626 30 40 KJEB Cc1ccc(S(=O)(=O)C(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])=N\Nc2ccc(Cl)cc2)cc1 106568944 COOGTFJWHNGOQG-CSCCTVEJSA-N 516.923 4.762 30 40 KJEB N#Cc1ccccc1COc1ccc(Br)cc1[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3ccccc32)[C@H]1[N+](=O)[O-] 408568927 VGLKIASQHOETHG-IWEUKVTLSA-N 559.420 4.954 30 40 KJEB C=CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OCC)cc1)C(C(=O)OCC)=C(C)N=2 408823155 DXTGPPOSBFMHMX-QKSFETHESA-N 583.504 4.524 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OCC)c3)c(=O)n2[C@H]1c1ccc(C)cc1 408836426 RBBAKZKXNQJTFK-NBQDTTAVSA-N 593.705 4.956 30 40 KJEB C=CCOc1c(I)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OCC 408899441 UJIGJFPFTOIXAC-UHFFFAOYSA-N 519.379 4.956 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cn(CC#N)c5ccccc45)c(=O)n32)cc1 408924872 RNOOYKFLVTVXBW-WWWKDLBZSA-N 573.678 4.751 30 40 KJEB C=CCN1C(=O)N/C(=C\c2cc(I)c(OCc3ccc(Cl)cc3)c(OC)c2)C1=O 409122673 ATLZRBUXLBHMOR-YVLHZVERSA-N 524.742 4.611 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1ccc(C(=O)O)cc1 409292361 DTFISSUCAITROU-UHFFFAOYSA-N 551.353 4.789 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)Nc2ccc(C)cc2)c(OC)c1 409299725 UUXFQRVXQDKHIX-UHFFFAOYSA-N 579.451 4.947 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1ccc(Br)cc1)C2=O 524730096 VWDQMXUENKNESG-XPZKFQLMSA-N 546.801 4.600 30 40 KJEB biogenic CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@@H](C)C(=O)O)cc1Br 1531226820 FTXQORCFJACQQX-JBBSTVMTSA-N 567.234 4.617 30 40 KJEB COc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(OC)c1OC 97939617 VIKNSJMYTVRLNG-LGRWACDXSA-N 539.650 4.858 30 40 KJEB CC1(C)Cc2c(C#N)c(Nc3ccccc3)n3c(SCC(=O)Nc4ccccc4[N+](=O)[O-])nnc3c2CO1 97956650 CFLAJXSYVMZARW-UHFFFAOYSA-N 529.582 4.835 30 40 KJEB O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc(Br)cc1 101069758 NXGTVHZXJPOYNG-YDJIHCHBSA-N 545.231 4.920 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(OCC)c(OCC)c2)nc1C 101277466 MESLXVQZIJTEGA-NPJIAGGLSA-N 606.653 4.989 30 40 KJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@@H]3c3cccc([N+](=O)[O-])c3)cc2)c1 102708785 XVXZBJDLDDYOMF-UUALVTFQSA-N 529.593 4.856 30 40 KJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 102930863 ZCODZFGQDUXGEH-JBCNATCCSA-N 505.483 4.979 30 40 KJEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1I 408826012 SJXXOJSEYTYFRS-MKWGYRPRSA-N 644.531 4.755 30 40 KJEB CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Br)c1OC(=O)c1ccccc1 408892786 CLSQQQVSWPPRRZ-MFKUBSTISA-N 517.401 4.688 30 40 KJEB 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(OCC)c1 408959263 YYPJTBBBTWFYIJ-KCIOEORNSA-N 769.593 4.661 30 40 KJEB COc1ccc(N=C2NC(=O)/C(=C\c3cccn3-c3ccc(I)cc3)S2)cc1 408965692 LNZLJSWMRMOGCU-CPNJWEJPSA-N 501.349 4.982 30 40 KJEB C#CCOc1c(Br)cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1Br 409047143 MYHMANWXUJOQLX-UHFFFAOYSA-N 563.242 4.722 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC 409298994 YFCXVCCKRHSTLK-CYBMUJFWSA-N 536.810 4.596 30 40 KJEB Cn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 409355873 FAWSPHOZSIJJOL-INIZCTEOSA-N 522.700 4.811 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OC(C)C)c([N+](=O)[O-])c1 1531275582 PRCRZWIXXLUTDS-PZIWGWIQSA-N 545.390 4.793 30 40 KJEB CCOc1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(=O)N1CCOCC1 1531289483 NGZANEJGYGGIIN-UVPDUMAMSA-N 650.368 4.954 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCS(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547138709 FRELYUWXPQXAOR-PVJXOFDLSA-N 812.363 4.715 30 40 KJEB biogenic C=CCn1c(SCC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)nnc1-c1cccc([N+](=O)[O-])c1 1906402 KBKYGZIBVDAUFQ-UHFFFAOYSA-N 510.576 4.957 30 40 KJEB O=C1N/C(=N/N=C/c2cc(Br)ccc2O)S[C@@H]1Cc1cc(C(F)(F)F)ccc1Cl 2206422 NBOYXRAPZAWGAU-GXNZFZFGSA-N 506.731 4.991 30 40 KJEB Cc1nc(N=C(NC(=O)COc2ccc(Cl)cc2)NC(=O)COc2ccc(Cl)cc2)nc2ccccc12 2260344 MEMRZEXJUKHBND-UHFFFAOYSA-N 538.391 4.623 30 40 KJEB CCc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1 8816970 GOEZPPIIOCDBJW-TXTDGAROSA-N 520.670 4.736 30 40 KJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(Cl)c3)[C@@H]2c2ccc(C)cc2)nc1C 9186655 WYBCUDCVAIOHBY-IBGZPJMESA-N 512.971 4.991 30 40 KJEB COc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1OC 34888311 HPCXPFNJSIBWTH-UYXZNNOOSA-N 509.624 4.849 30 40 KJEB COc1cc(/C=N/N2C(=O)CSC2=S)cc(I)c1OCc1ccc(Cl)cc1 100378310 NCOCQWDHXDQOJQ-ODCIPOBUSA-N 532.812 4.726 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(OC)c(OC)c1OC 100575818 QVTZBEBUGFPZDI-WXTAPIANSA-N 537.609 4.654 30 40 KJEB COc1ccc(NC(=O)C[C@H]2S/C(=N/S(=O)(=O)c3ccc(Br)cc3)N(c3ccccc3)C2=O)cc1 100972946 PBCRFMKZPCWSSN-RTGZZVAKSA-N 574.478 4.680 30 40 KJEB O=C1/C(=N\S(=O)(=O)c2ccc(Br)cc2)C(N2CCN(/C=C/c3ccccc3)CC2)=C(O)c2ccccc21 101081034 MBBIQRGOXNVDCW-HNRMCSCBSA-N 578.488 4.990 30 40 KJEB CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(CC)CC)c1 102896845 BDVYHTWTEVQEAK-UUALVTFQSA-N 522.642 4.790 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@@H]2c2ccc(F)cc2)nc1C 102928603 VWUIKGWZZRKQOK-NHFXJNLRSA-N 510.543 4.711 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1 105517600 WGQJTGDBKPYWRO-PYCBVSLESA-N 579.678 4.648 30 40 KJEB C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 110271539 IUJVOIAHSJYBDO-INIZCTEOSA-N 536.683 4.506 30 40 KJEB CCCC1=C(C(=O)OCC)[C@@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/c3ccc(OCc4ccccc4C#N)cc3)c2=O)=N1 408855262 BDSKCYPTIBBXRH-SOJUGJLBSA-N 607.688 4.758 30 40 KJEB COc1ccc(/N=C2\S/C(=C\c3cc(OC)c(O)c(OC)c3)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1 408932895 FPATUYHEHXOGIO-NHKWWFCZSA-N 520.563 4.920 30 40 KJEB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC 408942678 KXQYYVVNCWSFFH-DQARITGZSA-N 586.069 4.521 30 40 KJEB CCOc1cc(/C=N/c2sc3c(c2C(=O)Nc2cccnc2)CCCC3)ccc1OCC(=O)N1CCOCC1 409152061 JJHDRVKGMFONKA-KBVAKVRCSA-N 548.665 4.661 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409277980 CLBJZNKMYDLMSJ-QGZVFWFLSA-N 522.558 4.574 30 40 KJEB CCOC(=O)COc1ccc(Cl)cc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409308778 YUAFBSQJGKVNDU-UHFFFAOYSA-N 506.784 4.760 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1OC(C)=O 409310827 CBBUEONTWUTAQI-UHFFFAOYSA-N 537.208 4.690 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@@H](C)C(=O)OC)cc1Br 409328055 YNAVGPQYUOMUQU-ZDUSSCGKSA-N 581.261 4.705 30 40 KJEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCc1ccc(Cl)cc1 409404814 MGAHDOXVIGELJS-SNHGZMDHSA-N 515.791 4.831 30 40 KJEB COc1cc(C(=O)Nc2ccc(C(=O)C3=Cc4c(c(Br)c5c(c4OC)OCO5)CCN3C)cc2)cc2c1OCCO2 524729876 MRZBDBBAUROFTQ-UHFFFAOYSA-N 623.456 4.930 30 40 KJEB biogenic COC(=O)c1ccc(/N=C2\S/C(=C/c3ccc(OCC(=O)Nc4ccccc4)cc3)C(=O)N2C)cc1 8400333 PRRNDCAVRRLFKN-RLTFYZJDSA-N 501.564 4.725 30 40 KJEB CCCCNC(=O)C[C@@H]1S/C(=N\c2cccc(C(F)(F)F)c2)N(Cc2ccc3c(c2)OCO3)C1=O 9846332 GULXBDRFGBQUSP-RMWQGCJTSA-N 507.534 4.872 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)nc2sc3c(c2c1=O)CCCCC3 12542079 QEVBKPSAEPVBSD-UHFFFAOYSA-N 514.629 4.869 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(OC)cc2OC)nc1C 101276742 DAKZXFRVZYFYKG-AYWGPLOBSA-N 564.616 4.755 30 40 KJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)c(OCC)c2)cc1C 102536972 WZNOOZZLQCNBOH-CJJGVWJISA-N 510.631 4.652 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(OC)c1OCc1ccccc1C#N 408775470 HISCGWOXHMAUSS-MFKUBSTISA-N 507.546 4.849 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCC 408798474 INFSONWDIONOTD-RIYZIHGNSA-N 538.181 4.833 30 40 KJEB CCc1ccccc1/N=C1\S/C(=C/c2cc(I)c(OCC(=O)O)c(OC)c2)C(=O)N1CC 408909862 FGHKYMCXDWJKLB-NVHABHRXSA-N 566.417 4.950 30 40 KJEB C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 408916211 WBSFFXOSUOQKHT-LMTOTAIGSA-N 682.561 4.622 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 408982236 CWVKBJZSEXFSHX-YMWOEAMWSA-N 585.081 4.610 30 40 KJEB Cc1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1 409292199 FRWZQHKPLLSKPG-UHFFFAOYSA-N 550.369 4.584 30 40 KJEB C[C@@H](Oc1c(Br)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-])C(=O)O 409296000 GPHMWLHXPDFJEL-LLVKDONJSA-N 596.232 4.861 30 40 KJEB 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)CCC3 604405325 ZFBOJPQWFGLTEI-DWBIMHKNSA-N 631.081 4.629 30 40 KJEB biogenic COC(=O)COc1c(I)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1I 1531383531 KFOULDXJGKFJPW-UVHMKAGCSA-N 665.225 4.707 30 40 KJEB O=C(c1cccs1)N1CCN(c2ccc(/N=C/c3cc([N+](=O)[O-])cc(Br)c3O)cc2)CC1 1838905 BZLQYRJQRPQNDU-ZVHZXABRSA-N 515.389 4.837 30 40 KJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1coc2ccccc2c1=O 2788676 GTXXERIBCGAQDP-WGDIFIGCSA-N 519.981 4.998 30 40 KJEB COc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)c(OC)c1 9356787 HJHFQZGRPCZUNK-AREMUKBSSA-N 502.567 4.912 30 40 KJEB CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)c1 102559505 WNKVPIICCWHWSL-CZNAVJSXSA-N 500.551 4.654 30 40 KJEB CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1 102888307 LFHXSORTISLMLN-VDLDRNGKSA-N 515.610 4.897 30 40 KJEB C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c1 103049347 UASRNTLCQYCOSD-UHFFFAOYSA-N 578.112 4.541 30 40 KJEB C[n+]1c(-c2ccc(/C=N\n3c(N/N=C/c4ccc(-c5cn6ccsc6[n+]5C)cc4)n[nH]c3=S)cc2)cn2ccsc21 104266253 PUIJAUUYEFGTDW-SKBQDIHHSA-O 596.771 4.880 30 40 KJEB CCOc1cc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCOC(C)C)ccc1O 408702685 OHYKZAHDANIROI-QFIPXVFZSA-N 518.404 4.947 30 40 KJEB C=CCOc1c(I)cc(/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3C)C2=O)cc1OC 408741693 NIAZLQQRQOLFGM-DHDCSXOGSA-N 613.271 4.767 30 40 KJEB COc1c(Br)cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1I 408795485 LIQVTPLRUBDNSO-XJJUFAKPSA-N 573.206 4.994 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OCC 408818010 MNLKBXSOOLXEKE-JLKMOJGBSA-N 644.149 4.955 30 40 KJEB COc1cc(/C=N/NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc(Br)c1OCc1ccccc1Cl 408862571 GMPBSEUDUASPQL-WYMPLXKRSA-N 554.806 4.911 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)c2C)C(=O)NC1=S 408903743 YFAHQKCMJCDGSM-HZHRSRAPSA-N 518.620 4.966 30 40 KJEB C#CCOc1ccc2ccccc2c1/C=c1\sc2n(c1=O)[C@H](c1ccc(OC)c(Br)c1)C(C(=O)OCC)=C(C)N=2 408923660 HAALWBIHDCAZIW-YNMQQHPQSA-N 617.521 4.735 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCc2ccccc2F)c(OC)c1 408938458 AITFWJJHUIQLMU-STZNVWQGSA-N 657.095 4.587 30 40 KJEB 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(OCC)c1 408949977 LVUQEZZDNJICCZ-FLVCQPMSSA-N 697.141 4.536 30 40 KJEB CCOc1cc(/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 409048431 SWYGYCHKUUKCOV-XKYOXLMPSA-N 613.408 4.564 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1O[C@@H](C)C(=O)OC 409286613 ZFCJYRIWOMEFEU-NSHDSACASA-N 571.653 4.960 30 40 KJEB CCOC(=O)[C@@H](C)Oc1ccccc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409303625 HOVBWWSGZNRSIR-OAHLLOKOSA-N 500.393 4.669 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1OCC#N 409314330 SIZRNLWEHAIQMQ-UHFFFAOYSA-N 534.208 4.667 30 40 KJEB CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C\NN2CCN(C3CCCC3)CC2)C(=C4O)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 521205758 RISDZDVHYCURHD-KFUYQBBASA-N 877.045 4.739 30 40 KJEB CC(C)C(=O)OCC(=O)[C@@]12O[C](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C 1560410913 YHQPMTOGBROOIB-AGKUBBDMSA-N 539.689 4.867 30 40 KJEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(CO/N=C/c5ccc(OC)c(OC)c5)nc4c32)cc1 1860294 ZRLBQXRXGVGMTI-RGEUSVOOSA-N 569.618 4.868 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2cccnc2)nc1C 9209882 WEZFYBHCZUBJGB-FQEVSTJZSA-N 507.568 4.593 30 40 KJEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(CC)CC)cc1 9312264 LWKJMOFLZXLZHX-HGZLRSGXSA-N 504.627 4.728 30 40 KJEB O=S(=O)(Nc1nc2ccccc2nc1-[n+]1cccc(/N=C(\O)c2ccc(Cl)cc2)c1)c1ccccc1 18120754 IRYBNLAMRAVMCZ-UHFFFAOYSA-O 516.990 4.997 30 40 KJEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N(CCOC)C2=O)cc(Br)c1OCC(=O)OC 100275543 UCYADEVJFKXDTL-LETHEXBRSA-N 549.443 4.650 30 40 KJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc([N+](=O)[O-])ccc1Cl 100588157 JQWBETWHAMQAMB-QUGAMOGWSA-N 556.999 4.817 30 40 KJEB O=C(NC1=NCCS1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 102056954 YUYHBXKCXXEOBO-UHFFFAOYSA-N 530.228 4.918 30 40 KJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(CC)CC)cc1OCC 102880465 OYXBLHMWHMMCQC-LODGOHBISA-N 536.669 4.961 30 40 KJEB O=C(C[C@H]1S/C(=N\c2ccc(Cl)c(Cl)c2)N(CCCN2CCOCC2)C1=O)Nc1ccccc1F 102961111 FNUIMSKRWNRAAP-OKPNVDCHSA-N 539.460 4.815 30 40 KJEB COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(Br)c1OCc1ccccc1C#N 103849873 BIBDNQBRHRFAFP-KEBDBYFISA-N 550.340 4.714 30 40 KJEB COc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@H]3C=C(C(=O)c4ccccc4)C=CN32)cc1Br 150450793 AAGHCPNXUMZKEU-ZTHQAGOMSA-N 627.447 4.564 30 40 KJEB C#CCOc1ccc(Br)cc1/C=C(\Sc1nnc(-c2cc(OC)cc(OC)c2)n1CC)C(=O)O 408634202 RZUPZSCLVFEWAN-BKUYFWCQSA-N 544.427 4.975 30 40 KJEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OS(=O)(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3)S2)cc1 408894420 IBGKHRNANYXKBI-XKZIYDEJSA-N 525.564 4.571 30 40 KJEB C#CCOc1c(Br)cc(C2C3=C(CCCC3=O)N(CCCOC)C3=C2C(=O)CCC3)cc1OC 408895490 HWGHTFLUJOIHEF-UHFFFAOYSA-N 528.443 4.920 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCc2ccc3c(c2)OCO3)c(Br)c1 408948094 KDHCRCOPOIDXME-HQXKZIQUSA-N 731.984 4.931 30 40 KJEB CCOc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc(I)c1OCC 409043015 YXJASERUWHBKTM-HCGXMYGOSA-N 502.168 4.803 30 40 KJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OCc2ccc(F)cc2)cc1Br 409125960 AKXPBIYKLBZZBU-NRFANRHFSA-N 532.362 4.640 30 40 KJEB CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(I)c1OCc1ccccc1C#N 409216734 KYGJTFFKMHENRX-FSJBWODESA-N 640.409 4.811 30 40 KJEB COC(=O)[C@@H](C)Oc1c(I)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409289028 KNQCMFMQOOAUOZ-CYBMUJFWSA-N 628.261 4.718 30 40 KJEB O=C(COc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1Cl)N1CCOCC1 409291878 YUWVECJAUWHOBX-UHFFFAOYSA-N 570.955 4.856 30 40 KJEB COc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc(I)c1OCC(N)=O 409296939 UYZALDSKSLWUMV-UHFFFAOYSA-N 673.261 4.932 30 40 KJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCCOc3ccccc3C)cc2)cc1 8982792 YEYBUERBYOVHDE-MUUNZHRXSA-N 514.622 4.901 30 40 KJEB Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(O)c2)cc1 9374615 UKPJDMNFHFQHLK-HHHXNRCGSA-N 500.595 4.810 30 40 KJEB CCOc1ccccc1/N=C1/S[C@@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)C(=O)N1[C@H](C)COC 16035489 SXQSFSNOCPNNBW-PTTNDTPESA-N 520.995 4.642 30 40 KJEB COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@H]1CCCO1)[C@@H]2c1ccc([N+](=O)[O-])cc1 20568809 OQPMVZJCDLBIFH-FCDUAZGNSA-N 518.566 4.687 30 40 KJEB C=CCc1ccc(OCCOc2ccc(/C=C3\C(=N)N4OC(C)=CC4=NC3=O)cc2OCC)c(OC)c1 41082479 FHGSIHZAOPIBLF-OPUMZZFBSA-N 503.555 4.731 30 40 KJEB CCOC(=O)[C@@](O)(c1ccc(NC(NC(=O)c2ccc(C)cc2)(C(F)(F)F)C(F)(F)F)cc1)C(F)(F)F 95725705 YCKAACXWWYAYLA-SFHVURJKSA-N 546.386 4.971 30 40 KJEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)ccc1OCc1ccccc1 102538842 BMONRLAJHNMKOS-UUALVTFQSA-N 532.662 4.780 30 40 KJEB CCOc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2ccc(OC)c(Cl)c2)C(=O)N1C[C@H]1CCCO1 103000924 KJMDSUDGFOBMEL-GYWDJOBNSA-N 518.035 4.887 30 40 KJEB Cc1ccc(/C=c2/s/c(=C(/C#N)C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)n(-c3cccc(C(F)(F)F)c3)c2=O)s1 150623050 VWVMUAVKOPEEAR-KKPLQKKJSA-N 658.749 4.604 30 40 KJEB Clc1ccccc1COc1ccccc1/C=N/Nc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1 408728013 UPJPRKDMPBCNOI-RDRPBHBLSA-N 516.005 4.552 30 40 KJEB 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 408767756 GVIFTLKIGDDVIG-VPVLBGOXSA-N 708.425 4.914 30 40 KJEB C/N=C1/S/C(=C\c2cc(I)c(OCc3ccc([N+](=O)[O-])cc3)c(I)c2)C(=O)N1C 408851140 IWYVWWGWDAODKZ-YSHZOFOISA-N 635.221 4.915 30 40 KJEB C#CCOc1ccc2ccccc2c1/C=c1\sc2n(c1=O)[C@H](c1cccs1)C(C(=O)OCC)=C(CCC)N=2 408928284 ZEFOLHMLPSLAFF-HPFVHPJRSA-N 542.682 4.805 30 40 KJEB CCOC(=O)COc1c(I)cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1OCC 408960712 HWTMJHGEULOFFT-XDHOZWIPSA-N 582.416 4.532 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1Br 408990379 XGTHVWDFVDJTSG-RISWYLRJSA-N 613.530 4.533 30 40 KJEB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1 409151103 ADCOZAZBQFTOOK-MSXFZWOLSA-N 544.545 4.729 30 40 KJEB COc1cc(N2CCOCC2)ccc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409290672 AEAUVJNKUQIMRF-UHFFFAOYSA-N 508.500 4.810 30 40 KJEB C#CCOc1cc(Br)c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OCC 409305500 NATZGHZVMOXMOR-UHFFFAOYSA-N 519.193 4.523 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O 409324356 SFXMFSUVURQSNY-RYUDHWBXSA-N 551.781 4.968 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(O[C@H](C)C(=O)OC)c(OC)c1 1531131343 KIGCYOUNQCBPFL-SUZBBLJPSA-N 628.261 4.547 30 40 KJEB Cc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 6016973 ZYAWSEWSGVYKFU-OAQYLSRUSA-N 551.558 4.568 30 40 KJEB CCOc1cccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)c1 6197091 JFQMMSUBIQNDHX-PIKZIKFNSA-N 521.610 4.654 30 40 KJEB Cc1cc(C)nc(N/C(=N/C(=O)c2ccc(Br)cc2)NCCc2c[nH]c3ccc(F)cc23)n1 18063784 ZLQNBIDPDWWCQP-UHFFFAOYSA-N 509.383 4.917 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccc([N+](=O)[O-])c4)[C@@H]3c3ccc(O)cc3)c2c1 35165279 KTZFGUHYZGEBMG-VWLOTQADSA-N 513.506 4.611 30 40 KJEB 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515.956 4.908 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(C)n(-c5ccc([N+](=O)[O-])cc5)c4C)c(=O)n32)cc1 408850399 MZMQNTQNOLXIQR-HDFSHUSISA-N 598.681 4.679 30 40 KJEB COC(=O)C1=C(C)N(c2ccccc2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3cc(Cl)cc(Cl)c3)o2)C1=O 408869785 UDHFDWCVFAEAQW-LPYMAVHISA-N 554.386 4.719 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cn(Cc2ccc(Cl)cc2)c2ccccc12 408940656 CELDTIKLNWPSFH-NGKRXKQJSA-N 632.117 4.864 30 40 KJEB CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(Cl)c1OCc1ccccc1C#N 408947814 DFCOYEITVZPSGL-AWQFTUOYSA-N 545.935 4.584 30 40 KJEB C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1OCC 409207336 SGGSKTBOEQUFPO-HAVVHWLPSA-N 586.508 4.798 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)Nc1cccc(F)c1 409276308 POIQJDFOSGLIKH-UHFFFAOYSA-N 509.335 4.506 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1c(C)cc(Br)cc1C 409347283 NUFPULIXTMRLPR-UHFFFAOYSA-N 528.476 4.813 30 40 KJEB Cc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(C)n1-c1ccc(OCc2ccc3c(c2)OCO3)cc1 409364175 VPWSJKNGNLUORQ-UHFFFAOYSA-N 508.534 4.700 30 40 KJEB COC(=O)[C@H](C)Oc1ccc(Cl)cc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531162077 ZYDGBNYBOFWXRA-OFAQJKEFSA-N 520.811 4.932 30 40 KJEB C[C@@H](Oc1c(Br)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-])C(=O)O 1531219118 GPHMWLHXPDFJEL-DSJWRSODSA-N 596.232 4.861 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1O[C@@H](C)C(=O)OC 1531269949 RAOWNFJGNRCOHJ-XRCCGLOXSA-N 529.435 4.561 30 40 KJEB CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(COc2ccccc2Br)c1 2768214 YDMPRLWDURZNJF-QFIPXVFZSA-N 528.399 4.891 30 40 KJEB CCOc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 9846309 GEDUGJMUZCSCOD-HZVWYJMBSA-N 503.580 4.975 30 40 KJEB CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)c(Br)cc1OCc1ccccc1C#N 97960200 QLRWJCXMONOAKK-AWQFTUOYSA-N 531.384 4.508 30 40 KJEB CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OCC)CC2)[C@H]1c1ccc(F)cc1 100159896 PRNNFMKYIKMMKJ-TZIWHRDSSA-N 546.517 4.978 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@@H]2c2cc(OC)ccc2OC)nc1C 101276763 XUMCRVHHLBBGQT-AYWGPLOBSA-N 564.616 4.755 30 40 KJEB COc1cc([C@@H]2NC(S)=NC(C)=C2C(=O)OC(C)C)cc(I)c1OCc1ccccc1C#N 101357481 WDAFOFGRYVSYKW-NRFANRHFSA-N 577.444 4.906 30 40 KJEB CCOc1ccc(CCN/C=C2/C(=O)c3sccc3N(Cc3cccc(F)c3)S2(=O)=O)cc1OCC 102131534 MNWHULIRPQAYLK-JLPGSUDCSA-N 530.643 4.891 30 40 KJEB CC[C@@H]1CCCCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(Sc2nccn2C)c([N+](=O)[O-])c1 103767087 LELDREHCFMLCCC-CVLFLDGLSA-N 573.657 4.787 30 40 KJEB 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(Br)cc3)N2C=C1)c1ccccc1 253487226 HCCOQHFZWAOTQM-WWUMMRACSA-N 597.421 4.556 30 40 KJEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Cl)c1OS(=O)(=O)c1ccccc1 408883553 VQDIMZXITIWVFL-YDZHTSKRSA-N 520.907 4.769 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OCC 408921262 MQJAOISNTTYHMP-DBXPASCUSA-N 564.729 4.872 30 40 KJEB C#CCn1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21 408949107 QLHODUJVAFTXAE-ITNAUSPISA-N 572.690 4.861 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4sc(C)c(C)c4C#N)c3C)c(=O)n2[C@@H]1c1cccs1 409062388 SWQWNYDYWXSZEU-SEXPAEGTSA-N 562.742 4.817 30 40 KJEB COC(=O)COc1c(I)cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1I 409065364 KYZTXDBSEXEPPG-HCGXMYGOSA-N 649.101 4.821 30 40 KJEB C[C@@H](Oc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1I)C(=O)O 409286946 RMKFIWULEIBFNW-GFCCVEGCSA-N 598.235 4.795 30 40 KJEB COC(=O)[C@H](C)Oc1c(Cl)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409295030 NMQNZWWOOWBXRZ-LBPRGKRZSA-N 565.808 4.841 30 40 KJEB CCNC(=S)N/N=C/c1cc(I)c(OCc2cccc(C)c2)c(I)c1 409370983 BIVLJQWTZDTQOF-LSHDLFTRSA-N 579.245 4.601 30 40 KJEB C=CCc1ccc(OCCOc2ccc(/C=C3/C(=N)N4N=C(C)SC4=NC3=O)cc2OC)c(OC)c1 8494966 PANXBQFUEGJWFE-XJEZJLPISA-N 506.584 4.529 30 40 KJEB C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)nnc1-c1ccc(OC)cc1 14083165 IRAMTWZAMCZHNC-UHFFFAOYSA-N 512.657 4.988 30 40 KJEB C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)NC[C@H](c2ccc(OC)cc2)N2CCCC2)c1 72103481 QNUIJOKKGPBZFB-MUUNZHRXSA-N 549.693 4.652 30 40 KJEB C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC 95613586 QJJXYPPXXYFBGM-SWOSXJDNSA-N 804.031 4.639 30 40 KJEB in-vitro COc1cc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2CCCN(C)C)ccc1O 102501002 JJLJSUHKTWNCIJ-DFXXOVSGSA-N 530.621 4.662 30 40 KJEB COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)cc(Br)c1O 102605750 MQJRTZFWXIPYCS-HPASZNQBSA-N 551.393 4.504 30 40 KJEB C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C12CC3CC(CC(C3)C1)C2 123416556 NNYUDLQXONVMAY-KPOFYYBASA-N 554.699 4.663 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccn(-c5ccc(Br)cc5)c4)c(=O)n32)cc1 408854432 FTBHPEAZPIOCOC-CMISJSSVSA-N 604.526 4.916 30 40 KJEB C#CCOc1c(I)cc(I)cc1/C=c1\sc2n(c1=O)[C@H](c1ccccc1OC(C)C)C(C(=O)OCC)=C(C)N=2 408935531 FVUAUANKHAUOPV-CBYYHRJHSA-N 768.411 4.807 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC#N)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 409041243 UHZADJKRJIZQCB-VVNKCDPRSA-N 660.974 4.912 30 40 KJEB COc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc(I)c1OCC(=O)O 409065067 HCNPOLAMCMKPEX-UHFFFAOYSA-N 651.494 4.924 30 40 KJEB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OCCC)c3)C2=O)cc1OC 409163024 KVDZXXPDYNXHPB-XKZIYDEJSA-N 542.997 4.602 30 40 KJEB COC(=O)[C@@H](C)Oc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409277047 ATXRJUFWWAIOMM-GFCCVEGCSA-N 551.781 4.667 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)O)c(OC)c1 409311358 ZMNIYUCKSKNYSL-UHFFFAOYSA-N 522.783 4.509 30 40 KJEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)c(Br)c1OCC(=O)N1CCOCC1 409402743 JEJDQARNABSBCQ-UHFFFAOYSA-N 656.331 4.717 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1OCc1cccc(C(=O)O)c1 1531093942 AJLNNTZRPPSHKD-CCVNUDIWSA-N 536.382 4.889 30 40 KJEB CCOC(=O)[C@@H](Cc1ccc(/N=C/c2cc(Br)ccc2O)cc1)N1C(=O)c2ccccc2C1=O 825166 JRXHFARYLAYVTG-FEGPCZTRSA-N 521.367 4.676 30 40 KJEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]3c2ccc(O)cc2)cc1OC 2074423 CHHHZKORBKLUJV-PIKZIKFNSA-N 521.610 4.739 30 40 KJEB C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C(N)=O)CCC3)c1 3337906 KNRSEVYAMFUTDT-UHFFFAOYSA-N 549.596 4.988 30 40 KJEB C=CCN(C)C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)Cc3sc(NS(=O)(=O)c4ccc(Cl)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O 4150001 GLUTZSRWCGDBCD-DIQCSEBBSA-N 552.162 4.931 30 40 KJEB biogenic,in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@H]1c1cccc(OC)c1OCC 8452212 GWONQVMRGYVAII-JLHDDXNDSA-N 609.704 4.656 30 40 KJEB COc1cccc(NC(=O)C[C@@H]2S/C(=N/S(=O)(=O)c3ccc(Cl)cc3)N(c3ccccc3)C2=O)c1 100975662 WSJMNXSFOKKPQO-BPMVYWJCSA-N 530.027 4.571 30 40 KJEB O=C(C1=C[C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1 101064572 AVPVIRDEOZPSQD-FXSWLTOZSA-N 553.412 4.827 30 40 KJEB O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 101299566 JCTRLDIRPUFFBE-LORAGYHNSA-N 575.756 4.826 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@H]2c2cccc(OCC=C)c2)nc1C 101316435 RILRDXFUFAQYPQ-SBXHHDGASA-N 574.611 4.757 30 40 KJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC 102877555 YTGLMKJNOXGNPC-AHPONGEQSA-N 586.685 4.735 30 40 KJEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccc(I)cc2)c2ccccc12 408569242 ZRZGWSVEKKOZER-RLTCROLLSA-N 535.385 4.825 30 40 KJEB C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c1 408756894 UQFWOUUGHNGNDC-SOEBIRPASA-N 522.626 4.500 30 40 KJEB COc1cc(/C=N/N(c2ccccc2)c2ccccc2)cc(I)c1OCC(=O)O 408904937 QTMWFJSMWRDLOR-ZVHZXABRSA-N 502.308 4.935 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OCC 408928078 VUEDMOCWOMQSKO-KDSDTBODSA-N 590.126 5.000 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2ccc3ccccc3c2)c1C 408947985 JZRDBAFBZVXBFP-IOGMQTGMSA-N 611.699 4.768 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(Cl)ccc4OCC#N)c(=O)n32)cc1 408949138 QNTKHCANXZGASK-OXWVMCNISA-N 585.085 4.828 30 40 KJEB CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C\c2cn(CC(=O)NCCOC)c3ccccc23)C1=O 409131115 LYNFSSKWPZUHOZ-HMAPJEAMSA-N 540.041 4.601 30 40 KJEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1 409214516 YCOSELNSYVWFNY-MFKUBSTISA-N 574.565 4.972 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)Nc1ccccc1 409303978 PFQMBROIMRDTRY-UHFFFAOYSA-N 564.396 4.919 30 40 KJEB C=CCc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(=O)N1CCOCC1 409312796 NOZRAUUBVKXRJI-HXUWFJFHSA-N 611.537 4.920 30 40 KJEB 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(Oc2ncccn2)c1 604404166 KJNPOHKPJHKRDX-IRIXJBMJSA-N 618.042 4.950 30 40 KJEB biogenic CCc1ccc(OCC(=O)/N=C(\NCCc2c[nH]c3ccc(Cl)cc23)Nc2nc(C)cc(C)n2)cc1 14730347 KJFSQAAKYLSRDN-UHFFFAOYSA-N 505.022 4.996 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 35199482 XBMOJEWUNICFNB-LJQANCHMSA-N 507.660 4.747 30 40 KJEB COC(=O)c1cc(OC(=O)c2cccs2)c2n1CCc1nc3ccc(Br)cc3c(C#N)c1-2 35615844 NDHNCSNRMKXCSR-UHFFFAOYSA-N 508.353 4.961 30 40 KJEB N#CCC(=O)Nc1ccc(C(=O)O[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2Br)c2ccccc2)cc1 66129616 QRDUZVYIDRHRPE-JOCHJYFZSA-N 537.326 4.746 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)nc1C 97959615 ZJMYGJQKPOXEDE-CYNGKWMKSA-N 546.601 4.994 30 40 KJEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1OCC 101310338 YWYOZUPLJNVKMS-FGEDTZIGSA-N 543.620 4.682 30 40 KJEB C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C2=C(N=3)c3ccccc3CC2)c1 104658302 ADRQTHZQJNVKPM-JLHDDXNDSA-N 536.653 4.901 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 108117020 CVJDUXBCMNAJKZ-QFIPXVFZSA-N 514.051 4.984 30 40 KJEB CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@H](O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C 118918242 QMTROCXDTJEAQE-ZVWKWZLCSA-N 550.696 4.830 30 40 KJEB CNCc1cc(C)nc(Sc2nc3ccc(NC(=O)c4cccc([N+](=O)[O-])c4C(=O)O)cc3s2)c1C#N 408751077 WEOYICLZKVECHT-UHFFFAOYSA-N 534.579 4.601 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(Br)cc(OCC)c2O)C1=O 409050992 GIOQMYCNZZGPJF-WQRHYEAKSA-N 532.412 4.723 30 40 KJEB COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)ccc1OS(=O)(=O)c1ccc(C)cc1 409075027 WXFOETXTFPUHFL-UHFFFAOYSA-N 507.608 4.815 30 40 KJEB CCOC(=O)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409314645 GORTVZULHWGRKI-UHFFFAOYSA-N 557.401 4.939 30 40 KJEB O=C(O)COc1c(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 409406698 YGZQPXHJUDPRDS-UHFFFAOYSA-N 557.198 4.934 30 40 KJEB COc1ccc2cc([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C/c3ccc4c(c3)OCCO4)C5=O)c(O)nc2c1 1082732922 CUFSNCWCPYXOMR-SXPOYZCRSA-N 523.497 4.777 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(O[C@@H](C)C(=O)O)c(OC)c1 1531234030 DDKOLNJBMXQDGP-UQJRAWQTSA-N 536.810 4.898 30 40 KJEB CCCCCCNC(=O)c1c(N)n(/N=C/c2cc(Br)ccc2O)c2nc3ccccc3nc12 2249559 XCWKMZFXAFXVKF-CCVNUDIWSA-N 509.408 4.827 30 40 KJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 100581472 PNRPOMWLOQAZCO-CCLHPLFOSA-N 536.581 4.553 30 40 KJEB C=CCOc1c(Br)cc(Br)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OCC)c(OCC)c1)C(C(=O)OC)=CN=2 408951729 UXKWJBGRZRITRM-JDQXFBDKSA-N 678.399 4.905 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(C)n(-c2ccc(C)c(I)c2)c1C 408959424 ZPLKVDQWSOHDDI-CWQXXQLSSA-N 701.562 4.528 30 40 KJEB O=C(O)CN1C2=C(C(=O)CCC2)C(c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2)C2=C1CCCC2=O 409069285 VLIMOOOCMPEBOH-UHFFFAOYSA-N 542.009 4.606 30 40 KJEB C=CCn1c(C)c(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)c2ccccc21 409094593 FHIAKUMHJCJTRM-RAWKODRKSA-N 584.742 4.570 30 40 KJEB C=CCN1C(=O)N/C(=C/c2cc(I)c(OCc3ccccc3)c(I)c2)C1=O 409143475 NIVJRRVAGGGUFM-GZTJUZNOSA-N 586.167 4.554 30 40 KJEB N=C1S/C(=C\c2cc(Br)cc(I)c2O)C(=O)[C@H]1c1nccs1 409335598 KOSYJXJOUWVKQE-WXTNEOGGSA-N 507.172 4.634 30 40 KJEB C#CCOc1c(I)cc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc1OC 409339410 VDCORGUDZHVXJB-PDGQHHTCSA-N 521.401 4.713 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1 409374670 WEOSWDMYINCLLG-OEAKJJBVSA-N 531.521 4.556 30 40 KJEB C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)C)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21 409389757 RUOVIMMCZLAHSV-OCAPFLRESA-N 605.716 4.626 30 40 KJEB 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(c3ccccc3Cl)C(=O)[C@@H]12 1529337912 COSALLBIPQVEBJ-HFFHWUFRSA-N 600.074 4.930 30 40 KJEB CCOc1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(=O)N1CCOCC1 1531269757 HBWIMKINVLPQSF-UVPDUMAMSA-N 605.917 4.844 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(OC)c1OC 648015 ZSEVJZBDTZXHPU-HFJWLAOPSA-N 507.583 4.646 30 40 KJEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@@H]3c3cccnc3)sc2c1 9471413 CMYANTHZQAPYDW-QHCPKHFHSA-N 515.547 4.644 30 40 KJEB C=CCc1ccc(OCCOc2ccc(/C=C3\C(=O)NN(c4ccccc4)C3=O)cc2OCC)c(OC)c1 13898186 MVDGNNCGEBRZGR-HKOYGPOVSA-N 514.578 4.742 30 40 KJEB COc1ccc2c(c1OC)C(=O)O[C@@H]2C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(F)cc1 26570541 WJTQOZAOMHFQIE-CPYLFOLBSA-N 510.434 4.777 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)c2c1 35164281 BAAIEWHLFOVGGS-MHZLTWQESA-N 511.534 4.835 30 40 KJEB CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(OC(=O)c4ccco4)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 85907534 GOWHVAPOFRSWDN-BNHJAQKUSA-N 789.831 4.737 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(O)c(OC)c2)nc1C 97971030 TVQRIRMVFHUXAJ-JOCHJYFZSA-N 550.589 4.608 30 40 KJEB CCCCCOc1ccc(C(=O)CCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)cc1 97979087 RKGKYHXWRCLNDU-UHFFFAOYSA-N 571.696 4.651 30 40 KJEB COc1ccc([C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)N3c4ccc(F)cc4C=C[C@@H]3[C@@]2(C#N)C(N)=O)cc1OC 98009061 NXZUBBVKIGIYCG-GSTLAZBSSA-N 531.971 4.742 30 40 KJEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2CCN(CC)CC)ccc1O 102866488 NLXAGJBJEZOJLK-CJJGVWJISA-N 510.631 4.650 30 40 KJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(OC)c1OCc1ccc(Br)cc1 214672724 YNRZLZAUBFRTBX-HZHRSRAPSA-N 587.492 4.660 30 40 KJEB COc1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)cc(Br)c1OCc1ccc(Cl)cc1 408735526 QWBDTOCUSIWOFF-KVSWJAHQSA-N 550.816 4.902 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1 408940724 CHRZUEWUPWTOBS-MZMJXSTFSA-N 701.546 4.696 30 40 KJEB C=CCOc1ccc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1Br 409067001 OMNXKUDSRRJQFD-UHFFFAOYSA-N 500.389 4.902 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Br)cc1OC 409279438 IVRZTFQWADLVGW-CYBMUJFWSA-N 581.261 4.705 30 40 KJEB Cc1ccccc1NC(=O)COc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1 409287599 XBZFRDUCHGGKOC-UHFFFAOYSA-N 505.372 4.676 30 40 KJEB NC(=O)COc1c(Br)cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409291946 RPYPRTREEGLFDA-UHFFFAOYSA-N 641.232 4.989 30 40 KJEB C=CCOc1c(Br)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC 409301658 BPTIBJYHOAYMHL-UHFFFAOYSA-N 521.209 4.940 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1ccc(C(C)C)cc1)C2=O 524730067 UIDVLMFENJGWCJ-AZMQUPJVSA-N 509.986 4.961 30 40 KJEB biogenic CCOc1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1O[C@@H](C)C(=O)O 1531238391 MUDYDHWWQVSTQX-NIWMEASBSA-N 516.392 4.805 30 40 KJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(O)c(OC)c1 9380588 ZRVJGXALOQWTLD-HHHXNRCGSA-N 517.578 4.903 30 40 KJEB CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(CC)CC)c1 20328901 XAQILHZDOSNAKB-AREMUKBSSA-N 508.615 4.557 30 40 KJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2cccc(Br)c2)nc1C 53337265 SRICTPRXGJHIKL-HNNXBMFYSA-N 519.398 4.845 30 40 KJEB COCc1cc(C)nc(N/N=C/c2cc(I)c(OCc3ccccc3C#N)c(OC)c2)c1C#N 97965515 HENSYCXWLLJSOS-VFLNYLIXSA-N 567.387 4.918 30 40 KJEB Cc1cc2c(c(SCC(=O)Nc3cc4c(cc3C#N)OCO4)n1)C(=O)O/C2=C/c1c[nH]nc1-c1ccc(F)cc1 100211275 KNGCYWNADBCRPV-ODCIPOBUSA-N 555.547 4.919 30 40 KJEB O=C(C[C@H]1S/C(=N/S(=O)(=O)c2ccc(Br)cc2)N(c2ccccc2)C1=O)Nc1ccccc1 100972920 YMEIBECCMOLLIX-UAPGPWSHSA-N 544.452 4.671 30 40 KJEB COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCCN(C)C)cc1 102708039 TYDLEXFZTURMMJ-DFXXOVSGSA-N 542.632 4.734 30 40 KJEB COc1ccc(NS(=O)(=O)c2ccc(N/N=C(/CC(=O)Nc3cccnc3)c3ccccc3)c([N+](=O)[O-])c2)cc1 102924149 HRMBYHBDCRIJIN-GDWJVWIDSA-N 560.592 4.644 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1 408763964 HHSFDRXAWNPTRE-HRLSHZPLSA-N 552.652 4.509 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(C#N)cc4)cc3)c(=O)n2[C@H]1c1ccc(C)cc1 408828432 DYJNCWUFVAVPOM-PKYOQBLNSA-N 549.652 4.557 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCC=C)c(Br)c4)c(=O)n32)cc1 408849752 YMSUEMHDQLNKRN-KDSDTBODSA-N 595.515 4.690 30 40 KJEB C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Br)cc3)c(Br)c2)C(=O)NC1=S 408902366 HXNJLJMGBMPYSK-MHWRWJLKSA-N 536.245 4.603 30 40 KJEB C=CCc1cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccc(F)cc1 408944064 GFKCHTFAMCJVOG-PAFRJTPQSA-N 632.689 4.654 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCc4ccc(C#N)cc4)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409032775 DGUJQNVHCGBREC-GHLYMGRZSA-N 823.662 4.813 30 40 KJEB 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 409036841 MFGWSKWHPISMBN-FQKMCRJQSA-N 704.583 4.772 30 40 KJEB C=CCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C1=O 409094072 CXHHYKDUVSBGQP-WOJGMQOQSA-N 568.364 4.679 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OCC(=O)OC(C)C)c1 1531333089 AYYUURVASDCRBE-NLOAGFHQSA-N 500.393 4.885 30 40 KJEB N#CCN(c1ccc2cc3ccc(N(CC#N)S(=O)(=O)c4ccccc4)cc3nc2c1)S(=O)(=O)c1ccccc1 4235191 AHIPJIFBSABVAZ-UHFFFAOYSA-N 567.652 4.826 30 40 KJEB biogenic O=C1C(NS(=O)(=O)c2ccc(Br)cc2)=C([n+]2ccc([C@H]3CC=CCC3)cc2)C(=O)c2ccccc21 6115948 GYAWOIGFBLYNSS-SFHVURJKSA-O 550.454 4.787 30 40 KJEB CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 85902355 QDBYXULVNKQPIL-KUKYTWTLSA-N 536.669 4.584 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(CC)CC)cc1OCC 97970077 HTHCDVWJVOLOBM-MUUNZHRXSA-N 550.652 4.732 30 40 KJEB COc1cc(N2CCCC2)c(OC)cc1/C=C1/S/C(=N\c2ccccc2)N(CCCN2CCOCC2)C1=O 100324774 XXSRUQSJYMATOX-GFYHBDFCSA-N 536.698 4.630 30 40 KJEB CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)ccc1OC(C)=O 100597732 HQLJLVLEXXBWRQ-MMTVBGGISA-N 535.593 4.562 30 40 KJEB COc1ccc(OC)c(NC(=O)C[C@@H]2S/C(=N/c3cccc(S(=O)(=O)N(C)C)c3)N([C@H](C)CCC(C)C)C2=O)c1 102962503 DBZQEMUPSJVFCJ-MKBDXZJQSA-N 590.768 4.739 30 40 KJEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(Sc3nc4ccccc4s3)c([N+](=O)[O-])c2)c(S(=O)(=O)N2CCOCC2)c1 103764096 NLHXZYWJIZUFIJ-MFKUBSTISA-N 600.660 4.731 30 40 KJEB COc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 408726746 VCLKGUKOUDDXJE-MTDXEUNCSA-N 577.602 4.916 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)C(=O)NC1=S 408902897 NFCYXFGNDFRJNK-VIZOYTHASA-N 603.265 4.998 30 40 KJEB COc1cc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCCN(C)C)ccc1O 9312970 QYXZLZXJRPQEJK-MUUNZHRXSA-N 530.621 4.818 30 40 KJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1cc(OC)ccc1OC 20219213 VIWKQUVODYBLIK-AREMUKBSSA-N 510.631 4.801 30 40 KJEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3cccc(Br)c3)oc12 20219409 QWJIYQLGDOGWGZ-NRFANRHFSA-N 513.388 4.734 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@H]2c2cc(OC)ccc2OC)nc1C 53336650 BMOZIGXBFHXYOX-JOCHJYFZSA-N 552.605 4.745 30 40 KJEB CCOC(=O)C1=C(N)N(c2cc([N+](=O)[O-])ccc2C)C2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3cccs3)C2)[C@@H]1c1cccnc1 100173574 KMDBGTVUTBBXCC-OPXMRZJTSA-N 602.669 4.887 30 40 KJEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1OCC 101310337 YWYOZUPLJNVKMS-YFVVEFNMSA-N 543.620 4.682 30 40 KJEB O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 101316860 VFWPBQQCOQQMHC-OOCKBWDGSA-N 523.385 4.856 30 40 KJEB COc1ccc(CCN2C(=O)[C@@H](CC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])S/C2=N/c2ccc(F)cc2)cc1 102961858 UYZIMNKSUZUDJW-VDZPOYGUSA-N 552.584 4.954 30 40 KJEB O=[N+]([O-])c1ccc(Oc2ccccc2/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c([N+](=O)[O-])c1 105669374 XNRXCPZDUQFRSH-WPWMEQJKSA-N 557.527 4.507 30 40 KJEB CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(I)c(OCC#N)c(OCC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 163646941 QSANCMUGFKEXAG-FNGUVFISSA-N 717.891 4.900 30 40 KJEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(I)c1OCc1cccc([N+](=O)[O-])c1 408751151 XAULEGSMPMIRQJ-RMORIDSASA-N 549.281 4.536 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccc(C#N)cc3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 408824344 IBQSUXYZDMQKBA-UNDLXJOSSA-N 579.678 4.648 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1Br 408848111 PQZWJCBEPSHOHC-CXUHLZMHSA-N 532.188 4.507 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc(OCC)c1OCC(=O)OCC 408850576 OIVQRUSSDZSHCU-SFQUDFHCSA-N 563.459 4.894 30 40 KJEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(I)c(OCC(=O)O)c(I)c2)C1=O 408996972 KVIDUBGVGCKCPR-YBEGLDIGSA-N 677.254 4.903 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4C#N)c(I)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409039850 WYZJXQSRWRTYFU-CFPUELQSSA-N 793.636 4.804 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2cc(OCC)c(OC)cc2C)C1=O 409051366 LGPHORSIMQEORI-MOSHPQCFSA-N 501.988 4.917 30 40 KJEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCc3ccc(C#N)cc3)c(=O)n2[C@@H]1c1ccccc1OC 409096786 GPSFFELBNBFFMP-ASUJOLEISA-N 592.721 4.563 30 40 KJEB COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)ccc1O[C@H](C)C(=O)O 409308049 VXWZOCOOJDNREW-OAHLLOKOSA-N 511.456 4.825 30 40 KJEB CCOC(=O)[C@@](O)(c1ccc(NC2=CC(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)c(OC)c1)C(F)(F)F 604405577 QYVYSZDWEDLFGK-CHRSVLPWSA-N 613.969 4.598 30 40 KJEB biogenic CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(N)=O)c(Cl)c1Br 1531342972 WGWRVTUPEOTYOX-AZLHWDLWSA-N 600.695 4.843 30 40 KJEB C=CCn1c(NS(=O)(=O)c2ccccc2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21 2327355 DCIBEKBKAOZGMO-UHFFFAOYSA-N 518.620 4.713 30 40 KJEB aggregator COc1ccc(-n2c(SCC(=O)N(CCC#N)c3ccccc3)nc3sc4c(c3c2=O)CCC4)cc1 3300153 GLDMCWYTSPMNGL-UHFFFAOYSA-N 516.648 4.983 30 40 KJEB C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc2sc3c(c2c1=O)CCCCC3 3316745 GPMVFZXLEFWVHX-UHFFFAOYSA-N 528.725 4.683 30 40 KJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2cccc(O)c2)cc1 9192815 UTZYNNBAAJAYNG-NRFANRHFSA-N 520.563 4.682 30 40 KJEB Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)o1 9292990 XTTHFMXCRURAFB-NDEPHWFRSA-N 530.621 4.776 30 40 KJEB CCc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 9370691 PPRWSYKYYVFXNO-NRFANRHFSA-N 506.580 4.900 30 40 KJEB CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1sc(Nc2ccccc2)nc1Cl 14361356 NRTNDNVPOXPRDA-LPYMAVHISA-N 509.013 4.925 30 40 KJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(SC)cc1 19881849 RAAIQOCQOWLLML-CCLHPLFOSA-N 523.651 4.977 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 33626007 PFFZWPSKVAJPOE-INIZCTEOSA-N 500.024 4.656 30 40 KJEB CC[C@@H](C)c1ccccc1OCCOc1cccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c1 97959093 CFKNDZFAIVERKW-MWLMNVJYSA-N 560.699 4.567 30 40 KJEB CC(C)CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(C)C)c1 102076608 DJCKWENRKWZTSS-HGZLRSGXSA-N 506.643 4.808 30 40 KJEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cc(-c4ccccc4)sc3C(=O)OCC)nnc12 102091879 WFGYTOLGXYSGQM-UHFFFAOYSA-N 545.646 4.866 30 40 KJEB COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc(OC)c1OC 102517752 QXMZGUHXPYQOFR-JVJOXMINSA-N 529.589 4.700 30 40 KJEB Cc1cc(/C=N/Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c(C)n1-c1ccc(I)cc1 102985517 GSTMFRAWESWQTP-MFKUBSTISA-N 593.447 4.837 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cn(Cc5ccccc5C#N)c5ccccc45)c(=O)n32)cc1OCC 408931977 AJZCPAWGYHIVPD-UXPKFSSHSA-N 618.715 4.690 30 40 KJEB CCOC(=O)c1ccc(COc2c(I)cc(/C=N\N[C@@H](O)COc3ccc([C@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)cc2OC)cc1 408950665 MLMDPJHVVIBSSJ-PVEPWZHISA-N 802.619 4.576 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(Br)c(OC)c(OC)c2)C1=O 409006318 IXPYMBPZTSZWLZ-PDGQHHTCSA-N 532.412 4.636 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1OS(=O)(=O)c1ccccc1 409073544 ZUVWVKVXRAFFCK-PXLXIMEGSA-N 552.992 4.511 30 40 KJEB COc1cc(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2OC(=O)c2ccco2)cc(OC)c1OC 409139919 PEJOPARHVWJMDH-UHFFFAOYSA-N 525.517 4.784 30 40 KJEB CN1C(=O)/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409152857 BWDPUJWEJPKCEC-ACQOKJFWSA-N 558.616 4.880 30 40 KJEB Cc1ccc(NC(=O)COC(=O)c2ccc(/C=N\Nc3nc(=Nc4ccccc4)[nH]c(=Nc4ccccc4)[nH]3)cc2)cc1 409195190 GHWLUBVOUZQLBV-UCMJSZAQSA-N 572.629 4.753 30 40 KJEB CCOc1cc(Br)c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OCC 409278711 FOAWCGIHJMQCRY-UHFFFAOYSA-N 509.198 4.910 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(O[C@H](C)C(=O)OC)c(OC)c1 409280578 KIGCYOUNQCBPFL-CYBMUJFWSA-N 628.261 4.547 30 40 KJEB NC(=O)COc1c(Cl)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1Cl 409301561 ARIBGTZLYWJRKJ-UHFFFAOYSA-N 507.333 4.863 30 40 KJEB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1OCc1cccc(C)c1 409400884 UVDFFHDUAMHUFX-UCQKPKSFSA-N 516.550 4.784 30 40 KJEB COC(=O)[C@@H](C)Oc1ccc(Br)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409403813 MZTGVUMDLCBGQA-MRXNPFEDSA-N 506.356 4.649 30 40 KJEB 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(c3ccccc3Cl)C(=O)[C@H]12 1529337910 COSALLBIPQVEBJ-AVFCXDCISA-N 600.074 4.930 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc(OC)c1O[C@H](C)C(=O)O 1531337262 PXUVOGIYVQXEHM-BTQGWNRHSA-N 567.234 4.617 30 40 KJEB CCOC(=O)COc1c(I)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 1531383057 VXSYWEOSQLHAIH-RWPZCVJISA-N 583.382 4.501 30 40 KJEB COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@@H]1CCCO1)[C@@H]2c1cccc([N+](=O)[O-])c1 3639516 HZOWGJHYGXERNV-NUANOYTQSA-N 518.566 4.687 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OCC)cc1 8416358 ZROWTCWXJPVQPJ-YGPDHOBYSA-N 533.621 4.808 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@@H]2c2ccc(F)cc2)nc1C 9375258 UMJJRUMMHHSUTL-FQEVSTJZSA-N 510.543 4.867 30 40 KJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(F)cc1 19892274 IFTNLTHZMKUELW-CCLHPLFOSA-N 509.574 4.784 30 40 KJEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)c1 53291368 LALILTJPFQUMRM-QHCPKHFHSA-N 562.600 4.747 30 40 KJEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccc(O)cc3)cc2)c1 97952370 XNDPIOOYKWGSPM-LJAQVGFWSA-N 542.632 4.580 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(CC)CC)cc1OCC 97953994 UVTJEJVHJDLGQB-MHZLTWQESA-N 538.641 4.565 30 40 KJEB CC(C)(C)C(=O)/C(C#N)=c1/s/c(=C\c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)c(=O)n1-c1ccccc1C(F)(F)F 97981857 QYTBOPAGKMYCEE-BFKYXJSMSA-N 611.627 4.885 30 40 KJEB CCCC1=C(C(=O)OCC)[C@@H](c2ccc(O)c(OC)c2)C2=C(C[C@@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1 100159322 HIYTUUIHZPPPLD-DPSWKAHMSA-N 539.650 4.956 30 40 KJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@H]3c3ccc(OC)c(OC)c3)sc2c1 102651716 WVLMWDGPORKKOP-NPJIAGGLSA-N 560.584 4.720 30 40 KJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OC 102895301 MIXLQGARCOYAIS-HOGKFDNTSA-N 552.605 4.589 30 40 KJEB COc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1OCc1ccccc1[N+](=O)[O-] 103755716 KFMRAGXJDNINRZ-VUTHCHCSSA-N 546.632 4.794 30 40 KJEB C=C(C)COc1c(OC)cccc1[C@H]1CC(=O)Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21 108449801 QGECHAFXHRIAAV-MRXNPFEDSA-N 532.501 4.687 30 40 KJEB biogenic CC1(C)C[C@@H]([C@H](CC(=O)O)NC(=O)CO/N=C2\C=C3CC[C@H]4[C@@H]5CC[C@@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)CCO1 118918738 NPOPXVKWJITPDM-IEHLEUJCSA-N 544.733 4.847 30 40 KJEB CCOc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Cl)NC2=O)cc(I)c1O 408754430 UHXJBLMRTKYRMI-VIZOYTHASA-N 545.742 4.849 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OCC 408817657 LYYIMVVYVPDRAC-RWDZFFNTSA-N 599.108 5.000 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCC#N)c(I)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408835004 VTYMSQUHUQZKBU-MGSPXPDISA-N 722.399 4.855 30 40 KJEB C=CCOc1c(I)cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1I 408913171 SZHRREYLOJBUDE-GRSHGNNSSA-N 549.106 4.815 30 40 KJEB C#CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1CC=C 408994314 YJWGCZBBJHQTTL-WQRHYEAKSA-N 513.775 4.818 30 40 KJEB C#CCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)cc1I 409225985 RBYWSHKGGUTHNK-WQRHYEAKSA-N 629.213 4.827 30 40 KJEB O=C(O)COc1c(Br)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 1531384253 YGZQPXHJUDPRDS-RPPGKUMJSA-N 557.198 4.934 30 40 KJEB CC(C)N(C(=O)C12C3(C(=O)C(C)(C)C)C4C5(C#N)C3C1(C(=O)C(C)(C)C)C5C42C(=O)C(C)(C)C)C(C)C 1647633 HACXXDNMYQPGGH-UHFFFAOYSA-N 508.703 4.850 30 40 KJEB COc1ccc(CCC(=O)N[C@]2(C(F)(F)F)C(=O)N(Cc3cccc(OC)c3OC)C3=C2C(=O)CC(C)(C)C3)cc1 2605561 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C#CCOc1c(Br)cc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(C)c2)C1=O 409043804 AOEZTLQXGRJMEV-LICLKQGHSA-N 532.188 4.507 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1OCc1ccc(F)cc1 409070131 XPYSJBMEWLNXHP-OEAKJJBVSA-N 531.496 4.716 30 40 KJEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(CC)cc3)C2=O)cc1OC 409173424 MUMHWGYZWUVRDN-DEDYPNTBSA-N 576.412 4.549 30 40 KJEB CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(=O)OC 409293613 ZCTZERCYHULMOK-UHFFFAOYSA-N 581.261 4.878 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCCC)c2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409363137 TWRLGHOVRWYREY-XMMPIXPASA-N 535.670 4.889 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(OC)c(OC)c1 1531099681 QOSMUFGZQKDXNV-FOKLQQMPSA-N 556.198 4.616 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1OCC(=O)OC(C)C 1531339424 NLKXMEGIVMJUMG-LGJNPRDNSA-N 545.390 4.622 30 40 KJEB CCOc1ccccc1N1CCN(CC(=O)[C@@H](C#N)c2nc(-c3ccc(Br)cc3)cs2)CC1 3171392 GBUPPWCGMMQESK-HXUWFJFHSA-N 525.472 4.970 30 40 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O=C1NC(=Nc2ccc(Cl)c(Cl)c2)S/C1=C\c1cn(CC(=O)N2CCOCC2)c2ccccc12 408960976 KQXYPGMUYMOZDA-NHDPSOOVSA-N 515.422 4.699 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3OCc3ccc(C#N)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 409143739 ILDQKWZMEHNVRD-KAEGSSFASA-N 630.122 4.920 30 40 KJEB C=CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc1OCC 409193616 HYOIFKPJTZSLLH-XQNSMLJCSA-N 558.056 4.815 30 40 KJEB CCOC(=O)COc1c(Br)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409296427 HYZRPHKCRTXACE-UHFFFAOYSA-N 557.401 4.939 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(O[C@H](C)C(=O)OC)c([N+](=O)[O-])c1 1531249416 HJBMJYXWRHMZHB-SUZBBLJPSA-N 610.259 4.995 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(O[C@H](C)C(=O)OC)c(OC)c1 1531269678 CGTVDOLWRIPLNX-HWDKICEFSA-N 550.837 4.986 30 40 KJEB CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 8441534 ZEZZKQCWERHOFS-GJZUVCINSA-N 507.583 4.784 30 40 KJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(C(C)C)cc1 20150129 ZFILQOYDNMTIMD-VWLOTQADSA-N 509.647 4.852 30 40 KJEB COc1ccc(OC)c([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)c1 35164156 AYIZZTWJEYOHPU-RUZDIDTESA-N 502.523 4.608 30 40 KJEB CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)ON1C(=O)CCC1=O 100362580 PASVTJVCXVFPSP-FQEVSTJZSA-N 537.396 4.615 30 40 KJEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1 101313696 CPXFSYGLYXNZCB-NMSSPVSYSA-N 546.601 4.753 30 40 KJEB O=[N+]([O-])C(/C=N/c1ccc(I)cc1)=C/Nc1ccc(I)cc1 102634022 SMQNVFAGUHXWPC-MPGSNBGNSA-N 519.080 4.828 30 40 KJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCOC)cc1OCC 102933434 DPQAWCGHLWJFFB-XCSSDTEYSA-N 509.599 4.656 30 40 KJEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)c1 103084229 UORRLHSIIKPEQD-GOSISDBHSA-N 556.040 4.864 30 40 KJEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1I 103851762 QASZDVDTRZFTOE-XYOKQWHBSA-N 587.208 4.589 30 40 KJEB N#C/C(C(N)=O)=c1/s/c(=C/c2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)c(=O)n1-c1ccc(Cl)cc1Cl 105753316 JWLKVLWSCHRSSY-KCBQGQPOSA-N 604.302 4.753 30 40 KJEB CCCC[C@@H](NC(=O)[C@@H](C)NC(=O)CON=C1C=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 253533766 QUDYJUDXMKCRBJ-MUHHFPJRSA-N 571.759 4.791 30 40 KJEB biogenic C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)cc1[N+](=O)[O-] 408834586 WOVLKBFJRAXJMK-VLOXRPPESA-N 618.893 4.687 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(I)cc3)c(OCC)c2)C(=O)NC1=S 408902413 NIBQWNOBPHBEEX-LICLKQGHSA-N 627.298 4.844 30 40 KJEB C#CCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N(CCCOC)C2=O)cc1I 408943212 YMNWQLQTPRZOIO-MXHYXOMCSA-N 532.403 4.944 30 40 KJEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc(OCC)c1O 408998386 IYWWOJNLCHHGKM-PVPFEYIBSA-N 596.705 4.777 30 40 KJEB COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Br)c1O[C@H](C)C(=O)O 409279586 JDWIIRWEYJOIAS-GFCCVEGCSA-N 567.234 4.788 30 40 KJEB CCOC(=O)COc1c(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1OC 409327650 VODDWNJNRSTKAT-HNNXBMFYSA-N 516.392 4.505 30 40 KJEB COc1cc(OCC(=O)Nc2cccc([N+](=O)[O-])c2)ccc1/C=N/Nc1ncnc2sc3c(c12)CCCC3 6906584 ZVLKICMTUZHLRH-VFLNYLIXSA-N 532.582 4.950 30 40 KJEB COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)ccc1OCCC(C)C 16735093 BJKSITCYFXAMIH-XHCCPWGMSA-N 522.642 4.583 30 40 KJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1OC 19892238 OVAAZESDHZPRSU-WTYVLRPYSA-N 521.610 4.654 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@@H]3c3ccc(O)c(OC)c3)c2c1 35164339 UKYJAPHNIVYRAI-NDEPHWFRSA-N 512.562 4.641 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2cc(Br)c(O)c(OC)c2)nc1C 97969927 HPOWXMWTRKMPIB-FQEVSTJZSA-N 631.457 4.659 30 40 KJEB COc1ccc(CN2C(=O)/C(=C/Nc3cccc(S(=O)(=O)/N=C4/CCCCCN4)c3)c3ccccc3C2=O)cc1 97980571 LRAGRAATRCRRDV-ZXVVBBHZSA-N 558.660 4.582 30 40 KJEB CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 101299848 LUHFPNFNSWCEJE-LBMGVMIYSA-N 612.818 4.662 30 40 KJEB COc1cc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc(Br)c1O 102894367 AMZJPTMGFPIANP-SELCWUDQSA-N 519.735 4.739 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C 112264791 RDUIPWBIMNNZHY-NRFANRHFSA-N 528.034 4.674 30 40 KJEB CC(C)C[C@@H](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 118918797 LTTOESVXABLSII-AFVNKVQTSA-N 501.664 4.826 30 40 KJEB CSCC[C@@H](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 118918817 HDTPISZMYXBJDM-QWKWTBSPSA-N 519.704 4.533 30 40 KJEB C#CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)cc(I)cc1OC 163660077 SSQPRKGLKCYPOI-JCAJYURWSA-N 702.876 4.619 30 40 KJEB C=C[C@]1(C)C[C@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@H](C)[C@@H]1O 242548450 LLYYNOVSVPBRGV-AYDHHEBPSA-N 564.833 4.504 30 40 KJEB biogenic,in-vitro CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](C)[C@H]2OC(C)(C)O[C@H]([C@@H]2C)[C@H](C)[C@H](O)[C@H]1C)C4=O 263600327 JWNUYZCPHVRVHJ-VCKGHBKLSA-N 693.790 4.858 30 40 KJEB C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(I)cc2)C1=O 408526833 COKZMASQVODFGD-PDGQHHTCSA-N 520.348 4.531 30 40 KJEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cn(Cc3ccc(I)cc3)c3ccccc13)[C@H]1C=C[C@H]2CC1 408569241 ZRZGWSVEKKOZER-DWUWLGHQSA-N 535.385 4.825 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1OCC 408852574 UJOAYCXTUWELDZ-UKTHLTGXSA-N 554.249 4.998 30 40 KJEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(Br)c(OCC#N)c(OC)c2)S1 408861970 VXHNZVJHIKWRFA-MFOYZWKCSA-N 508.781 4.914 30 40 KJEB COC(=O)C1=C(C)N(c2ccc(Cl)cc2)/C(=C/c2ccc(CNS(=O)(=O)c3ccc(C)cc3)o2)C1=O 408870990 WOSLRMAVHIHDRJ-OEAKJJBVSA-N 526.998 4.597 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC 408921444 NGHAPEPHEDBMFY-GJFKPFFXSA-N 583.131 4.583 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Cl)cc(Cl)c1OCc1ccccc1C#N 408940431 CBNBLRXESJTYCY-IVHJRGKWSA-N 668.534 4.965 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(C)n(-c2ccc(Cl)c(Cl)c2)c1C 408949424 LMQWDGAUDVVUGF-YFSDQLIYSA-N 630.529 4.921 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OCc3ccccc3C#N)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409046925 LLVBUORCMZQXMD-PNUVFATHSA-N 746.636 4.962 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4sc(C)c(C)c4C#N)c3C)c(=O)n2[C@@H]1c1ccc(OC)cc1 409056815 IZNMKOMIMWIQDX-LXYLXTGBSA-N 586.739 4.764 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)Nc1cccc(F)c1 409302636 DNIPRPICGFTZEZ-UHFFFAOYSA-N 523.362 4.760 30 40 KJEB CC(=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 514288179 TXNJCXRRMWHWPI-RYGAUNPVSA-N 526.029 4.519 30 40 KJEB biogenic,in-vitro CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)cc1O[C@@H](C)C(=O)O 1531383803 QKMAMHIUYUWKNN-SSVJFZKPSA-N 536.382 4.959 30 40 KJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]3c2ccc(C)o2)cc1OC 6407810 GDLLMSDRWKUEDH-MMTVBGGISA-N 509.599 4.935 30 40 KJEB Cc1cccc(C)c1NC(=O)CN(CC(=O)Nc1c(C)cccc1C)[C@H](C)C(=O)Nc1ccccc1C#N 13134526 FSRAIDQPEBOFGJ-HSZRJFAPSA-N 511.626 4.698 30 40 KJEB COc1ccc([C@@H](CN2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(C)cc2)N2CCOCC2)cc1 27994350 AVMAOUDDGQAHMO-IAPPQJPRSA-N 512.606 4.655 30 40 KJEB CCOC(=O)c1c(-c2cccc3ccccc23)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 82195367 VEHGZWVRQJUION-QNARPTCLSA-N 678.716 4.650 30 40 KJEB CN1C(=O)N(C)C(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 102647783 ISIALMBAHPPYRC-OAQYLSRUSA-N 536.500 4.684 30 40 KJEB CCOc1ccccc1[C@H]1/C(=C(\O)c2ccc(OC)cc2C)C(=O)C(=O)N1c1nc(C)c(C(=O)OC)s1 104218984 GVYVTWTZABAKAJ-MRJHHRETSA-N 522.579 4.580 30 40 KJEB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl 150424511 RZYBYTPFABIGER-JYCKYRCOSA-N 628.998 4.840 30 40 KJEB COc1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3cc5ccc(OC)cc5n(C)c3=O)CC(=O)O4)C2=O)cc1 217660409 ABGAPHDUJSTEDG-PXYXSCDOSA-N 509.514 4.613 30 40 KJEB C#CCOc1c(Cl)cc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OCC)cc2)cc1OC 408575054 VTOASQCWGIJISR-OAQYLSRUSA-N 502.980 4.759 30 40 KJEB O=C(O)CN1C2=C(C(=O)CCC2)C(c2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)C2=C1CCCC2=O 409090843 QQXCKJROWJTSLM-UHFFFAOYSA-N 533.493 4.793 30 40 KJEB CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc(Cl)c1OCC(N)=O 409222693 DEYFPTCSWUTWTH-UHFFFAOYSA-N 515.050 4.918 30 40 KJEB COC(=O)COc1c(Br)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409303327 IHRZFLHOFVPZEB-UHFFFAOYSA-N 581.261 4.662 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC(C)C)c([N+](=O)[O-])c1 409326588 MCDOXXORMBFUBV-UHFFFAOYSA-N 545.390 4.622 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(=O)OC)c([N+](=O)[O-])c1 1531318659 PPWBYJWLCATFEI-LPUHGPTISA-N 596.232 4.777 30 40 KJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccc(OC)c3)[C@@H]2c2cccc(Br)c2)nc1C 1450346 ILDVKTSTCPAWOD-SFHVURJKSA-N 543.395 4.792 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(O)c(OCC)c2)nc1C 9045992 WWIOUEZWCPRRCK-HXUWFJFHSA-N 508.552 4.515 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc([N+](=O)[O-])cc4)[C@H]3c3cccs3)c2c1 35165378 DOHYMWBFFYRWHQ-HSZRJFAPSA-N 503.536 4.967 30 40 KJEB CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(OC)cc3)N(Cc3ccc4c(c3)OCO4)C2=O)cc1 97960271 KTNOTSGYGQDKSE-AZTNMLBSSA-N 561.616 4.761 30 40 KJEB C=CCOc1ccc(/C=c2/s/c(=C(/C#N)C(=O)Nc3ccccc3Cl)n(-c3ccccc3C)c2=O)cc1 100879062 YBCMGISWRHLOAB-WBCCUVSCSA-N 528.033 4.567 30 40 KJEB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@@H]3[C@H]3C=C(C(=O)c4ccccc4)C=CN23)cc1Br 102451925 UJDJOVUPBPBPNA-WSEBHVOGSA-N 601.428 4.975 30 40 KJEB COc1cc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC 102493470 PPBOBRDKZMLARP-AHPONGEQSA-N 616.711 4.744 30 40 KJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2CCN(C)C)cc1 102714285 XIAPBBIMXOUBOB-TXTDGAROSA-N 514.622 4.956 30 40 KJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1 102870523 XEFUKXMIHGBPKC-IUKMQXEJSA-N 590.610 4.728 30 40 KJEB COc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@H]3C=C(C(=O)c4ccccc4)C=CN23)cc1Br 150450785 AAGHCPNXUMZKEU-HJCWDVFASA-N 627.447 4.564 30 40 KJEB O=C(CCc1ccc2c(c1)OCO2)N1N=C(c2ccccc2)C[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)F 408564007 UGIZXPASUIRYSM-LJQANCHMSA-N 506.374 4.506 30 40 KJEB C#CCOc1c(Br)cc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OCC)cc2)cc1OC 408565741 CZJWDJGKDJYVIK-OAQYLSRUSA-N 547.431 4.868 30 40 KJEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)cc1Br 408727711 WECKGDODOBPBIN-YJADQXIJSA-N 573.896 4.779 30 40 KJEB C=CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(Cl)cc1)C(C(=O)OCC)=C(C)N=2 408812543 NIZJWBQQKOJLKZ-CVGPFBNFSA-N 573.896 4.779 30 40 KJEB CCOC(=O)c1ccc(COc2c(/C=N\N[C@H](O)COc3ccc([C@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)cc(I)cc2OC)cc1 408944625 GWJJFUDRDNBSJB-CERVVBPASA-N 802.619 4.576 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(OCc2ccc3c(c2)OCO3)c(I)c1 408958892 XGNJYMZTOMHCOM-LEVKBLFJSA-N 870.435 4.724 30 40 KJEB COc1cc(/C=C2/SC(=O)N(CC(=O)OCC(C)C)C2=O)cc(I)c1OCc1ccccc1C#N 409197033 UKHCWABLYRWXNO-UFFVCSGVSA-N 606.438 4.986 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@H](C)C(=O)O)c(OC)c1 409291203 PELOTWASQVLYMA-GFCCVEGCSA-N 522.783 4.508 30 40 KJEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1cccc(F)c1 409307835 VFDFCUGXOQSPNP-UHFFFAOYSA-N 598.385 4.813 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O)c(I)c1 1531245077 NVGHMOCPKZLOCI-WMJRALALSA-N 526.172 4.865 30 40 KJEB CCOC(=O)[C@H](C)Oc1ccc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531303297 LDDSUIBXBMYDHQ-ZXMFKWPASA-N 545.390 4.793 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCn2c(CO)nc3ccccc32)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C 1547208801 QFJZYXSQGSMUCW-FANKHZBVSA-N 704.132 4.653 30 40 KJEB biogenic CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 3331301 YVMQVGSIQDFWOY-UHFFFAOYSA-N 513.915 4.528 30 40 KJEB O=[N+]([O-])c1ccc(N/N=C/c2cc(Br)c(OS(=O)(=O)c3ccccc3)c(Br)c2)nc1 4082501 QQHVYOUZWNFPRI-LSHDLFTRSA-N 556.192 4.729 30 40 KJEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@H]2CCCO2)cc1OC 8441505 NIBSGYJSFDSHKX-CFESPSLPSA-N 521.610 4.955 30 40 KJEB N#CCOc1ccc(Br)cc1/C=C1\C(=O)N(c2cccc(C(=O)O)c2)N=C1c1ccccc1 13914855 WYQUIYBJWYOTJG-QNGOZBTKSA-N 502.324 4.884 30 40 KJEB O=C(C[C@@H]1S/C(=N/S(=O)(=O)c2ccccc2)N(C2CCCCC2)C1=O)Nc1ccc(Cl)cc1 33422627 OQNYXONWLONXMF-FXFSXJFASA-N 506.049 4.690 30 40 KJEB CCOc1ccc(/N=C2/NC(=O)/C(=C\c3cc(OCC)c(OCC(=O)OC)cc3Br)S2)cc1 97960439 SHXAQHCXMMRGDB-RGVLZGJSSA-N 535.416 4.690 30 40 KJEB C=CCOc1c(I)cc(/C=C2\C(=O)N(c3ccccc3)C(=S)N=C2O)cc1OC 97960882 CTEUXUOEGIODLZ-GDNBJRDFSA-N 520.348 4.536 30 40 KJEB C=C(C)COc1c(I)cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc1OCC 100225620 QRNKNFUVATUPNB-ZDLGFXPLSA-N 534.306 4.898 30 40 KJEB O=C(C1=C[C@@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1 101064579 UAWCVSWZTNHWJU-FXSWLTOZSA-N 571.402 4.966 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccccc2F)nc1C 101276826 NFTCKTJEXZNXMR-PMLJWHLSSA-N 534.565 4.883 30 40 KJEB COc1cc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc(OC)c1OC 102930833 GUKIJMUWYHNGJZ-YDJIHCHBSA-N 510.499 4.681 30 40 KJEB C[C@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)[C@H](C)C1 103573820 QJMBOOLWYLECBB-UTAHIEMPSA-N 573.657 4.643 30 40 KJEB Cc1cc(I)ccc1/N=C1\C(=O)N(CN2CCN(c3ccccc3F)CC2)c2ccccc21 103695558 WZGJKTBAHRVVIK-GNVQSUKOSA-N 554.407 4.986 30 40 KJEB CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)O)[C@H](O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C 118918241 QMTROCXDTJEAQE-BRKPRONCSA-N 550.696 4.830 30 40 KJEB Cc1nc2sc3c(c2c(=O)n1/N=C/c1c(O)c(I)cc2ccccc12)CCCC3 408719181 KGXQXXZACGINOT-BHGWPJFGSA-N 515.376 4.991 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)cc(OC)c1OCc1ccc(F)cc1 408952331 NYMYRBPLVMWHQB-XOBQIWCOSA-N 748.546 4.538 30 40 KJEB CCOC(=O)[C@H](C)Oc1cc(Br)c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OCC 409288155 DGSXCTCQCDMEAI-ZDUSSCGKSA-N 581.261 4.841 30 40 KJEB Cc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)n1-c1ccc(OCc2cccc(C(=O)O)c2)cc1 409403614 AFSCRHDWCWCRKS-LKSLQULUSA-N 509.562 4.512 30 40 KJEB CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1I 409405776 VHTIYQDSCHUJOC-KRWDZBQOSA-N 567.383 4.881 30 40 KJEB C#CCOc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 409408214 WXYDWEGNCPXUFR-UHFFFAOYSA-N 503.312 4.628 30 40 KJEB CCOc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1O[C@H](C)C(=O)OC 1531170421 WDYHWHAVULXHHX-NODVXYSWSA-N 530.419 4.678 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1OCC(=O)OC(C)C 1531296625 NNRSPTMKCBYSQB-BYEGDDEQSA-N 530.419 4.894 30 40 KJEB C=CCc1cc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@H](C)C(=O)OC 1531310440 WDIDNUOHLVIOHK-NEZLHVBRSA-N 542.430 4.671 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OCC)c(OCC#N)c([N+](=O)[O-])c1 1531325601 WVPMKDQNXSRBDP-VULFUBBASA-N 528.363 4.593 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCC(=O)Nc2ccc(C(N)=O)cc2)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547139432 PZJHRBBZDPMXBX-FRFDJVMTSA-N 708.189 4.842 30 40 KJEB biogenic COc1ccccc1-n1c(SCC(=O)Nc2cccc(C#N)c2)nc2sc3c(c2c1=O)CCCC3 3243897 GQSSPNDQMPRCMA-UHFFFAOYSA-N 502.621 4.937 30 40 KJEB N#Cc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 12599620 KRBJLFBXXCRHED-UHFFFAOYSA-N 505.339 4.607 30 40 KJEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC 97967077 RLUKCMGXYZCWRI-RCRUUEGKSA-N 578.706 4.888 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@H]2c2ccc(OC)cc2OC)nc1C 101276774 NDTWNFHDKKCEJO-ZHHPLPSFSA-N 564.616 4.755 30 40 KJEB C=CCN1C(=O)[C@@H](CC(=O)Nc2cc(OC)c(Cl)cc2OC)S/C1=N\c1cc([N+](=O)[O-])ccc1C 103715651 KOZPWDSKIWINOV-HZYJKNPPSA-N 518.979 4.720 30 40 KJEB CCCC[Sn](CCCC)(CCCC)c1cccc(C(=O)ON2C(=O)CCC2=O)c1 195752459 PZLUHHMIECGGRR-UHFFFAOYSA-N 508.247 4.964 30 40 KJEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCc1ccccc1Cl 408723938 ARBNPAFBALRMSL-MLVLOIKZSA-N 562.791 4.673 30 40 KJEB COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(-c4ccc(Br)cc4)o2)C(C(C)=O)=C(C)N=3)cc1OC 408728908 AIFDRQBGOCOFSA-JAYSWQADSA-N 579.472 4.864 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(OC)c1OS(=O)(=O)c1ccc(Cl)cc1 409072114 BIZKTSZWQRWYNS-HZHRSRAPSA-N 583.018 4.520 30 40 KJEB COC(=O)COc1c(Br)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OC 409279198 GFKQONBGNZTNDQ-UHFFFAOYSA-N 528.403 4.649 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCC(N)=O 409314409 GBJNQEWDZAGHHA-UHFFFAOYSA-N 570.669 4.664 30 40 KJEB O=C(O)c1ccc(COc2c(Br)cc(C=Nn3c(O)nc4ccccc4c3=O)cc2Br)cc1 409361300 REEOKTYGZNYCFE-UHFFFAOYSA-N 573.197 4.787 30 40 KJEB C=CCn1c(SCC(=O)Nc2sc(C(=O)OCC)c(C)c2C(=O)OCC)nc2sc3c(c2c1=O)CCCC3 8433151 DXSXCXUCGSUNRK-UHFFFAOYSA-N 575.734 4.977 30 40 KJEB COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2nccs2)cc1OC 9042530 RYWXIJSGPLETOC-SFHVURJKSA-N 501.358 4.706 30 40 KJEB CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)/C(O)=N/S(=O)(=O)C1CC1 95627836 KUQWGLQLLVFLSM-ONAXAZCASA-N 757.951 4.735 30 40 KJEB investigational CCOC(=O)C1=C(C)N=C2SC(/C(O)=N/c3ccc(C(=O)OCC)cc3)=CC(=O)N2[C@H]1Cc1cccc(OC)c1OC 97995816 ZUHBDTGCXVQLTH-NRFANRHFSA-N 593.658 4.746 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2ccccc2OC)nc1C 101276756 SFPJUPPXLWJYBV-HOGKFDNTSA-N 534.590 4.746 30 40 KJEB Cc1ccccc1OCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)cc1 102502226 UQDVHNHUBNOYMD-UUALVTFQSA-N 518.585 4.575 30 40 KJEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(Br)cc2)s1 102659082 AHAXQCPLSJNHHP-MPQPQKAGSA-N 512.385 4.559 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 106593550 RKDCHDUTPXZHIH-HNNXBMFYSA-N 534.469 4.930 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1cccc(Cl)c1 109399989 FLUKOKTYPHUFRF-UHFFFAOYSA-N 520.840 4.541 30 40 KJEB C#CCOC(=O)/C=C/c1cc(I)c(OCc2ccc(F)cc2Cl)c(OC)c1 226336762 CJTNZXWVUYPAJJ-QPJJXVBHSA-N 500.691 4.861 30 40 KJEB COc1cc(/C=C2\SC(=Nc3cccc(Cl)c3C)NC2=O)cc(I)c1OCC(=O)O 408904189 GDRPVDNAPJSGGL-PXNMLYILSA-N 558.781 4.617 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2ccc(C)cc2Br)o1 408940229 BTBOYJVGIZHCDA-KIDXGDCMSA-N 627.492 4.538 30 40 KJEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cccc1OC 408986527 MPISASIPVUGLIK-RWDZFFNTSA-N 582.678 4.518 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(Br)ccc2OCC#N)C1=O 409005515 FHYNYQBTHUHHHB-UYRXBGFRSA-N 527.396 4.521 30 40 KJEB C=CCOc1c(I)cc(I)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OCC(=O)OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2 409031442 AQZNBGYZBSKXPZ-RNECYNAXSA-N 844.462 4.523 30 40 KJEB C#CCOc1c(I)cc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=S)N2CC(=O)OC)cc1OCC 409075200 XHRZJOHGUPFJNM-UNOMPAQXSA-N 610.857 4.503 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(OC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409079270 JCCFQLUDRZUNJX-FYJGNVAPSA-N 574.502 4.707 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(=O)Nc1cccc(F)c1 409289835 PFZAYJRETQYPJW-UHFFFAOYSA-N 566.431 4.826 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)Nc1ccc(C)cc1 409306124 PGQSXNOTOFRVDU-UHFFFAOYSA-N 519.399 4.930 30 40 KJEB C[C@@H](Oc1ccc([N+](=O)[O-])cc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O)C(=O)O 409331681 HEYKOSDJSJINJZ-CQSZACIVSA-N 543.374 4.849 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(=O)N2CCOCC2)c(OCC)c1 1531309914 NHVZBVPWPAFATM-OKCVXOCRSA-N 605.917 4.674 30 40 KJEB C=CCc1ccc(OCCOc2ccccc2/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c(OC)c1 8492818 JELPPUZPNOWKFD-DFKUXCBWSA-N 543.672 4.713 30 40 KJEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccc(Cl)c(Cl)c2)cc(OC)c1OC 18199912 FOFGBTGWAGCDTB-LAJNKCICSA-N 516.385 4.609 30 40 KJEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(C(F)(F)F)cc2)cc(OC)c1OC 18200359 DGTVLQHLZGIBGP-RCDICMHDSA-N 500.477 4.738 30 40 KJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(Br)cc1 20134464 XRPCSOXCVBUIPW-QFIPXVFZSA-N 501.421 4.768 30 40 KJEB C=CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1F 33534690 YJAUQRSNTFPWJZ-CQSZACIVSA-N 503.397 4.832 30 40 KJEB O=C1C(=O)N(CCc2ccccc2)[C@H](c2cccc(Br)c2)/C1=C(\O)c1ccc2c(c1)OCCO2 101101251 KMPBDTZDCRSTHZ-SBXHHDGASA-N 520.379 4.885 30 40 KJEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 101316829 UVTXPEIDGHDEGZ-SKVYUPKPSA-N 539.384 4.693 30 40 KJEB CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1OCC 102655797 AFZZLUJKUDGPFR-TXTDGAROSA-N 561.635 4.744 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(OC)c1OCc1ccc(C(=O)O)cc1 103610189 YRVRBKZDSLUGQC-KGENOOAVSA-N 546.576 4.671 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(I)cc3)c(Cl)c2)C(=O)NC1=S 408903027 OBMCIUGFOGXIKO-OVCLIPMQSA-N 573.239 4.990 30 40 KJEB C#CCn1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21 408989352 UCOZNUWHXNTWKH-LLXISZFLSA-N 603.700 4.541 30 40 KJEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(Cl)c(OCC(=O)OC)c(OCC)c2)C1=O 409000008 WOSPDHUBSMHEDN-UYRXBGFRSA-N 517.987 4.834 30 40 KJEB C#CCOc1c(Cl)cc(Cl)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OC(C)C)c(OC)c1)C(C(=O)OCC)=C(C)N=2 409034477 NOGKQROSDFQMIN-KEQCBNTKSA-N 615.535 4.913 30 40 KJEB C=CCn1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21 409036184 AJNICICMRMWPTF-XQNWCSQWSA-N 541.673 4.726 30 40 KJEB 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)c1OCc1ccccc1Cl 409082554 JKJKFFAYHPHBEE-HQPLFOCGSA-N 588.829 4.919 30 40 KJEB CCN1C(=O)/C(=C\c2ccc(OCC(=O)OC)c(I)c2)S/C1=N/c1ccc(F)cc1 409237303 HVCNHYYTSFLYCU-JTNUTMTLSA-N 540.354 4.606 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1 409293334 KDINHEUSRAXEBW-UHFFFAOYSA-N 570.787 4.929 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)O)c(I)c1 409313460 OUWZBFQVGIPLEL-CYBMUJFWSA-N 598.235 4.840 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Br)c(Cl)c1 409341121 CTQKVITVVSRWQQ-UHFFFAOYSA-N 550.866 4.549 30 40 KJEB CC(C)OC(=O)COc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 1531385604 YWLVTNFGDLDZMR-CCVNUDIWSA-N 520.929 4.838 30 40 KJEB CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C(=O)OCC)cc3)CC(=O)N2Cc2ccc3c(c2)OCO3)cc1 100142327 WUZRVZJGXXNGPR-GUNNUQNISA-N 603.653 4.929 30 40 KJEB O=C(C[C@H]1S/C(=N/S(=O)(=O)c2ccc(Cl)s2)N(c2ccccc2)C1=O)Nc1ccc(F)cc1 100975579 DHGGATZIPUAVOI-VRCPTZKISA-N 524.020 4.763 30 40 KJEB CCC[C@H](C)N1C(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1c(C)n(C)n(-c2ccccc2)c1=O 136019985 PNKDGQRLKZMWGL-IDQFJPSWSA-N 550.641 4.542 30 40 KJEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)c(S(=O)(=O)N(CCCO)Cc2ccccc2)c1 150384245 PRVYMKUZLJTXEO-HPNXWYHWSA-N 731.788 4.573 30 40 KJEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)c(S(=O)(=O)N2CCCCCC2)c1 163527218 NQGGNGLSZNKPAK-UZWMFBFFSA-N 665.729 4.565 30 40 KJEB N#Cc1c(N)nc2sc(C(=O)OC3CCN(C(=O)Nc4ccccc4)CC3)c(N)c2c1-c1ccccc1 215746122 MPOXQOSDQPGHJU-UHFFFAOYSA-N 512.595 4.853 30 40 KJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1cccc(Br)c1 408702963 WUDRJEBLTBGGDO-HXUWFJFHSA-N 503.349 4.751 30 40 KJEB COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCOC(C)C)c(OC)c1 408702989 ZHNVYHPAMGXAIG-QFIPXVFZSA-N 518.404 4.860 30 40 KJEB C=CCc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc(Br)c1OCC(=O)OC 408767981 BASFWIJNVVMGRR-VGTKIRILSA-N 517.445 4.891 30 40 KJEB CCOC(=O)COc1c(Cl)cc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3C)N(C)C2=O)cc1OCC 408933447 JRKUCFXGUJRBJK-PAZIXSAASA-N 533.002 4.921 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCc2ccc3c(c2)OCO3)c(OCC)c1 408951955 NQARHQLEHNZDMX-KOPRMHSSSA-N 741.592 4.676 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)c(=O)n2[C@H]1c1ccc(OC)cc1OC 408980223 FDWDLZXDEKKHMV-QHCWNQLDSA-N 618.715 4.690 30 40 KJEB C=CCc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 409071658 HVFWNJIKIMPAKN-CAUNFOBBSA-N 526.567 4.899 30 40 KJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1 409141886 KMVFCRSYUKACOU-FQEVSTJZSA-N 532.362 4.640 30 40 KJEB C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O 409271407 CMAPGSJXOBTEHM-FYJGNVAPSA-N 513.413 4.635 30 40 KJEB O=C(COc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1)N1CCOCC1 409280140 ASAMJRNLULBXIU-UHFFFAOYSA-N 542.979 4.583 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OCC(=O)O)cc1Br 409336872 VCVGPFBPXPHPLS-UHFFFAOYSA-N 567.234 4.618 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)c(C)s1 409357363 IPVSYDQQMWCPNM-UHFFFAOYSA-N 518.668 4.865 30 40 KJEB COC(=O)COc1cc(Br)c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 1531157498 YSHAIWYUJHNUFG-RAWMCFOBSA-N 581.261 4.662 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)N2CCOCC2)c(Br)c1 1531325239 BTUKYZDXOSCLHU-KXVDBBMMSA-N 606.315 4.555 30 40 KJEB CC/N=C1\S[C@@H](CC(=O)Nc2ccc(Br)cc2Br)C(=O)N1C1CCCC1 1000784 HZYPYPIOODDMGX-BAOKRACBSA-N 503.260 4.803 30 40 KJEB 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Cc1c(NC2=C/C(=N/S(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4)c3ccccc3C2=O)c(=O)n(-c2ccccc2)n1C 102629406 XOELNDIUIYPWHR-CKWSZQMZSA-N 589.633 4.574 30 40 KJEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Br)cc2)ccc1OC(C)C 102859831 HNDGKNADYXXFSM-MOBKVPTQSA-N 501.421 4.528 30 40 KJEB O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 103540440 PDKSISDXLDTXHJ-KEVKATSASA-N 553.958 4.626 30 40 KJEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc(Br)c1OCc1ccccc1 106701377 WYMAFEVLDIXKDH-VXFPDRPHSA-N 507.384 4.568 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 408787170 SWULMTYSWLYDQP-ZUXOAJPSSA-N 563.679 4.961 30 40 KJEB CCOC(=O)c1ccc(Cn2c(C)c(/C=N\N[C@H](O)COc3ccc([C@@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)c3ccccc32)cc1 408937998 AHBZFGYELBLTHM-VHJDWIEHSA-N 683.762 4.695 30 40 KJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC#N)c([N+](=O)[O-])c1 409280529 LJULBZBQHDXWSS-UHFFFAOYSA-N 563.206 4.912 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC(=O)OC(C)C)ccc2ccccc12 409286362 WANHRNRGBWFJFB-UHFFFAOYSA-N 508.372 4.833 30 40 KJEB COC(=O)[C@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409292773 VHZJLAOSWQSSMP-INIZCTEOSA-N 512.478 4.540 30 40 KJEB C=CCc1cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(=O)O 409324004 QNNANDYJFRSOMW-UHFFFAOYSA-N 528.403 4.584 30 40 KJEB CC[C@@H](C)Oc1c(OC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c1Br 409405051 FZOOBTZFBLQSSG-VCSATFKPSA-N 526.225 4.539 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccccc1C 8416069 DQPCHKWAFJHYNG-LPPUWEFUSA-N 503.595 4.718 30 40 KJEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN(C)C)c1 20281335 IGEQNXJLZOWQPD-JOCHJYFZSA-N 501.421 4.768 30 40 KJEB COC(=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)c1ccccc1 70698050 PTNIEZIDVYVAQH-YZMUKEPJSA-N 550.696 4.672 30 40 KJEB C[n+]1c(-c2ccc(/C=N/Nc3n[nH]c(=S)n3/N=C/c3ccc(-c4cn5ccsc5[n+]4C)cc3)cc2)cn2ccsc21 104266262 PUIJAUUYEFGTDW-CMNXJCJSSA-O 596.771 4.880 30 40 KJEB C=CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1I 150396325 LAUQJJMGDBDOPZ-VLOXRPPESA-N 730.337 4.711 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCc4ccc(C#N)cc4)c(OC)c3)c(=O)n2[C@H]1c1cccs1 408769184 LQOJEBQEPKELFL-QARYAGPDSA-N 606.125 4.972 30 40 KJEB C#CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1OCC 408941923 QXACSBXVEGNVML-CSJROMOCSA-N 639.568 4.759 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCc2ccc(F)cc2)c(OCC)c1 408958965 XPOXPKAERJXFSF-OCAWQVEHSA-N 671.122 4.977 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 408986105 LPWMQEYSCRJHJV-ZYSRDMNZSA-N 630.520 4.609 30 40 KJEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1Br 408986195 OMQJHQZNRKUCIV-FWESEHMYSA-N 659.558 4.727 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OCC 408989201 SMECGMYQRIBTHM-ODRZPYGQSA-N 566.679 4.899 30 40 KJEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(Br)cc1OCC(=O)Nc1ccccc1 409066878 MWIOQDRYOBABNO-DHRITJCHSA-N 514.336 4.615 30 40 KJEB CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)c(Br)cc1OCc1ccccc1C#N 409133607 NHCAQRALQOXHGL-SRZZPIQSSA-N 517.401 4.981 30 40 KJEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Br)c(OCc2ccc3c(c2)OCO3)c(Br)c1 409349540 UFIOEHYSEKVNAF-UHFFFAOYSA-N 573.197 4.817 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(O[C@H](C)C(=O)OCC)c(OC)c1 1531202074 UEZQZBUKJJHCHH-HWDKICEFSA-N 642.288 4.937 30 40 KJEB C#CCN1C(=O)S/C(=C/c2cc(I)c(OCc3ccccc3C#N)c(OCC)c2)C1=O 8383858 WYFYTLDENOQRTJ-UDWIEESQSA-N 544.370 4.810 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 9045641 LDEHCLJHEPNBMP-QHCPKHFHSA-N 522.399 4.879 30 40 KJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(C(=O)OC)cc1 9461305 GHBJYAOSNOQATM-MHZLTWQESA-N 529.589 4.975 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cccc5ccccc45)c(=O)n32)cc1 16682369 JOCFMELVECNUQK-WHNPURCTSA-N 510.615 4.516 30 40 KJEB CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 32502631 FHLAMJWKRDNAAB-UEKNMVOQSA-N 511.713 4.547 30 40 KJEB Cc1ccc(S(=O)(=O)N/N=C/c2oc(-c3cccc([N+](=O)[O-])c3)c(-c3cccc([N+](=O)[O-])c3)c2[N+](=O)[O-])cc1 73336558 AWAWJBVIRQMQJM-AFUMVMLFSA-N 551.493 4.959 30 40 KJEB CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccs3)C2)[C@@H]1c1cccnc1 100171878 NHHJQWSBYPECPF-NKKJXINNSA-N 543.645 4.670 30 40 KJEB CCCCCOc1ccc(/C=C2\S/C(=N/S(=O)(=O)c3ccccc3)N(CCCOC)C2=O)cc1OC 100974641 KVNRGOLIIXUEDW-WZDJMGEGSA-N 532.684 4.962 30 40 KJEB CC(C)CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(C)C)c1 102076619 DJCKWENRKWZTSS-VDLDRNGKSA-N 506.643 4.808 30 40 KJEB CC[C@H](C)[C@@H](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 118918810 DLEAMLICSMSRRZ-RMXVZFRUSA-N 501.664 4.826 30 40 KJEB CCOc1cc(Br)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)cc1OCC 150473245 MDTXSEUMNYDRFO-SVVQJSPWSA-N 682.659 4.984 30 40 KJEB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@@H]3[C@@H]3C=C(C(=O)c4ccccc4)C=CN32)cc1Br 229860276 LBPJACZUUPIXHK-QHGKVXFQSA-N 641.474 4.607 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(N(CC)CC)cc1OCc1ccccc1 408959232 YVPSGHVTTQPXJY-GTUFHIIPSA-N 645.757 4.632 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1cccc(C(=O)O)c1 409289588 NTICYXHVDSALAO-UHFFFAOYSA-N 537.326 4.535 30 40 KJEB COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(Br)c1OCC(=O)N1CCOCC1 409308595 XZOSBESGVGFVOQ-UHFFFAOYSA-N 647.482 4.709 30 40 KJEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccc(I)cc1 409350099 SLKPKUMVOGKLHB-UHFFFAOYSA-N 550.422 4.696 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1[C@H](C)NC(=O)c1ccccc1 409359639 PKIGPAAKOSWSAZ-AWEZNQCLSA-N 518.412 4.588 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCn2ccc3c(cnc4nc(C)nn43)c2=O)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547139692 XZKXLRZFDXKQNG-ADWAARGASA-N 759.241 4.865 30 40 KJEB biogenic COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCc2ccccn2)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C 1547208945 OAISOGLYNRRIOL-WYCKOQTJSA-N 635.069 4.749 30 40 KJEB biogenic O=C(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 3205568 XBJDLHFTEOEAAW-BXVZCJGGSA-N 558.413 4.671 30 40 KJEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)c2C#N)C1 22861034 RUIYYEYXVRWIEN-OAHLLOKOSA-N 527.672 4.642 30 40 KJEB CCOC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1cccnc1 100161066 VAYXKSDLAIVAHM-DOEKTCAHSA-N 585.632 4.757 30 40 KJEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)ccc1OCCC(C)C 102653713 OAGHFCAUAFMJLQ-WGGXKBPPSA-N 575.662 4.990 30 40 KJEB Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H]3C=C(C(=O)c4ccccc4)C=CN3[C@H](C(=O)c3ccc(Cl)cc3)[C@@H]2C1=O 104043116 INJJCBQCYWVAOD-NFGXINMFSA-N 567.985 4.935 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)cc1OC 106783807 SAAPMIWLONOGCJ-ZHZULCJRSA-N 502.386 4.893 30 40 KJEB N#Cc1ccccc1COc1ccc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1Cl 408564351 CGZOALHICVPPIK-DTOIDXSMSA-N 514.969 4.845 30 40 KJEB COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCOC(C)C)c(OC)c1 408702987 ZHNVYHPAMGXAIG-JOCHJYFZSA-N 518.404 4.860 30 40 KJEB CCOc1cc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)ccc1OCC(=O)Nc1ccc(C)cc1 409014851 QKBWDMDMHSDYMQ-MIXAMLLLSA-N 517.607 4.877 30 40 KJEB COC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)o2)cc1 409058685 SNRJNVGGWJKEMZ-LKULFIKXSA-N 502.526 4.959 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N3CCC(Oc4cccc(Cl)n4)CC3)C[C@H]1C)C2=O 1547139302 ZXIMPZYMXOLKRX-PTFIGZPYSA-N 533.408 4.756 30 40 KJEB biogenic O=C(CSc1nc2ccc(/N=C/c3ccc(I)cc3)cc2s1)N1CCOCC1 713105 KVIZYAQUJWNIAS-WSDLNYQXSA-N 523.421 4.602 30 40 KJEB CCOC(=O)[C@H](Cc1ccc(/N=C/c2ccc(Br)cc2)cc1)N1C(=O)c2ccccc2C1=O 825184 OBEOOMAKMSDRFJ-JPJGIZCJSA-N 505.368 4.970 30 40 KJEB CCCCn1/c(=N\C(=O)c2cc(OCC)c(OCC)c(OCC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 2396404 UMIJHAZSUVPWRK-KGGMANCPSA-N 543.624 4.567 30 40 KJEB COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1cccc([N+](=O)[O-])c1 2784379 DPWHVZASUOGWJZ-CCLHPLFOSA-N 520.582 4.933 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCC(=O)OC)c(OC)c1 2799562 RBOHJNSMGMIFNK-RUZDIDTESA-N 519.594 4.551 30 40 KJEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@H]2CCCO2)cc1OC 8441509 NIBSGYJSFDSHKX-IFTMGIRTSA-N 521.610 4.955 30 40 KJEB CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 32502635 VLEBOKMDBKRGRL-RCFKLSBRSA-N 525.740 4.937 30 40 KJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1 95201973 UCGZHKTWCRHHOS-PUAOIOHZSA-N 522.554 4.632 30 40 KJEB CCCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)c1 102497164 WVISHBGOPPUFPH-OXKHXNLSSA-N 548.680 4.723 30 40 KJEB C=CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1ccccc1OC(C)C)C(C(=O)OCC)=C(C)N=2 111495695 PFNNCMAYRWSXTQ-GTWFGUSFSA-N 597.531 4.913 30 40 KJEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1Br 408776904 SGCKSIOAKDFJDE-YNMQQHPQSA-N 614.521 4.657 30 40 KJEB C=CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC 408826259 LBUGOIUQIACFON-OWXSRONMSA-N 553.080 4.724 30 40 KJEB CCOC(=O)COc1cc(Br)c(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc1OCC 408929747 NKYVOFCOILEAAB-KOAGXIKISA-N 604.523 4.860 30 40 KJEB CCOc1cc(/C=N\N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1cccc(Cl)c1 408957856 UKFWGOBGRBAPJO-OVQDWMBRSA-N 653.132 4.838 30 40 KJEB 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(OCC)c1 408958262 VJUSZWQBHUCWTB-XTOVWCNTSA-N 789.580 4.698 30 40 KJEB CC[C@@H](C)c1ccc(OCCOc2c(I)cc(/C=N/NC(=S)NC)cc2OC)cc1 408969541 PVYYEXQKHISIPT-PVLQNKMRSA-N 541.455 4.699 30 40 KJEB CCOC(=O)CN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccccc3C#N)cc2Br)C1=O 409060274 ZCSPFIALIBRANQ-AWQFTUOYSA-N 531.384 4.508 30 40 KJEB C=CCOc1c(I)cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1OCC 409090184 MCBWYBQNGQCRFZ-FMNVXAMXSA-N 531.437 4.635 30 40 KJEB CCOC(=O)Cn1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 409303465 HBPASPISVKKPCB-UHFFFAOYSA-N 509.404 4.857 30 40 KJEB Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCc4ccccc4C#N)c(Br)c3)C2=O)cc1 9310940 ZVZLEPKTDYLVHK-CIAFOILYSA-N 516.351 4.875 30 40 KJEB COc1cc(/C=C2\S/C(=N\c3ccc(F)cc3)N(C(C)=O)C2=O)c(Br)cc1OC(C)=O 15016139 NELVWCLXOYSXAI-QPUMKRSLSA-N 507.337 4.673 30 40 KJEB COC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1F 100158215 FRHZHFPBLPGINC-TUSQITKMSA-N 544.554 4.712 30 40 KJEB CCOc1ccc(Cl)cc1/C=c1/s/c(=C(\C#N)C(=O)Nc2ccc(C)c(C)c2)n(-c2ccccc2)c1=O 101248037 XTQHYRNYYIQZSM-WEKOCHBRSA-N 530.049 4.710 30 40 KJEB CC(=O)[C@H]1CC[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@]12C 118918164 KGCTXKCLVFUXGT-UYBQFGSBSA-N 630.786 4.937 30 40 KJEB C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1Cl 408752655 FWANPGWLYNOFEL-RIYZIHGNSA-N 508.155 4.743 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(Cc4ccc(C#N)cc4)c4ccccc34)c(=O)n2[C@@H]1c1ccc(F)cc1 408798401 IDTAWWYGHQAYPZ-FJNIOPPGSA-N 576.653 4.812 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCc5cccc(C(=O)O)c5)c(OC)c4)c(=O)n32)cc1 408848465 ZFOMPVJNXFTTCP-WOSHRIRTSA-N 640.714 4.649 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OC)c1OCc1cccc2ccccc12 408959026 YACDSTLGHOBFFB-DXOXIEHISA-N 654.720 4.948 30 40 KJEB C=CCOc1c(I)cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1I 409009585 GLTRTMDVWROTLL-LICLKQGHSA-N 604.157 4.693 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(I)c(O)c(OCC)c2)C1=O 409052739 JJOMPIKBMQKRJZ-PDGQHHTCSA-N 579.412 4.565 30 40 KJEB COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(Br)c1OCC(N)=O 409219919 RRMDAQHQOFTEGN-UHFFFAOYSA-N 532.431 4.722 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(=O)OCC)c(OC)c1 409296366 QTEDJHRBVILLJP-UHFFFAOYSA-N 628.261 4.549 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)O)c([N+](=O)[O-])c1 409314802 SNORCHKCLVEDGN-UHFFFAOYSA-N 582.205 4.518 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(O)c([N+](=O)[O-])c1 1531329315 RDXQPCQISDJYJN-LSHDLFTRSA-N 524.169 4.760 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OCC(=O)OC(C)C)c1 1531336868 DOWVZNXLYQBAPI-VULFUBBASA-N 500.393 4.714 30 40 KJEB CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(O)c1 714207 BUPBXZXQWALEEP-OAQYLSRUSA-N 502.489 4.764 30 40 KJEB CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)N1c3c2cccc3[C@](C)(c2ccccc2)CC1(C)C 2441275 JBWSQPIYTRZHBV-CONSDPRKSA-N 512.606 4.530 30 40 KJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(Cl)c3)[C@H]2c2ccc(C)cc2)nc1C 9186654 WYBCUDCVAIOHBY-LJQANCHMSA-N 512.971 4.991 30 40 KJEB COc1cccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)c1OC 9192955 DUPCFWMNHMLNEK-VWLOTQADSA-N 502.567 4.912 30 40 KJEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(CC)CC)cc1OCC 9312236 NMUXDOHEDRGMGR-LODGOHBISA-N 534.653 4.737 30 40 KJEB O=C(O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1cccc(Cl)c1Cl 12649567 SBDHYQKXWKVMEQ-FOKLQQMPSA-N 509.327 4.847 30 40 KJEB CCOC(=O)C1CCN(CN2C(=O)/C(=N\c3cccc(Cl)c3)c3cc(Br)ccc32)CC1 20034336 VGKXQEBVCXGFOY-QLYXXIJNSA-N 504.812 4.803 30 40 KJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1OC 34780628 AWOXVRKHYNOFJG-DEOSSOPVSA-N 506.486 4.572 30 40 KJEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@H]3c3cccc(O)c3)sc2c1 53336975 NUIHHZCOUIAARC-XMMPIXPASA-N 530.558 4.955 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccc([N+](=O)[O-])c4)[C@@H]3c3cccc([N+](=O)[O-])c3)c2c1 59091350 MRPNAFVQAUHDMU-VWLOTQADSA-N 542.504 4.814 30 40 KJEB 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)NCCc1ccc(O)c(O)c1 79221560 WGHFGHYPJUVVDL-QMPPHMLZSA-N 694.866 4.589 30 40 KJEB biogenic O=C(NCc1ccccc1)C(F)(F)C(F)(F)C(F)(F)O[C@@](F)(C(=O)NCc1ccccc1)C(F)(F)F 102055344 XSYVXKJPMAPELN-SFHVURJKSA-N 534.350 4.727 30 40 KJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(Cl)c3)[C@@H]2c2ccc(F)cc2)nc1C 102519458 CEDGFQQBHCOCRA-GHNGSUTGSA-N 516.934 4.666 30 40 KJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(Cl)c3)[C@@H]2c2ccccc2F)nc1C 102872375 JDDQDJHCRBKDTF-GHNGSUTGSA-N 516.934 4.666 30 40 KJEB CCc1ccc(N2Cc3ccccc3/C2=N\C(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)cc1 102930388 UAARTBMIOVTEOJ-BZMJXYAHSA-N 517.651 4.654 30 40 KJEB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C2(C#N)CC2)cc1)Cc1ccccc1 226066989 FZLNRZZVCZXPAC-UHFFFAOYSA-N 510.015 4.733 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3cccc(F)c3)c(Br)c2)C(=O)NC1=S 408903591 TYPDKIFIKQVBMI-OVCLIPMQSA-N 509.784 4.633 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCc2ccccc2F)c(OCC)c1 408951657 NGXPBCZUWNDHOY-JKFHCYMESA-N 671.122 4.977 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1c2ccccc2cc2ccccc12 408958803 WUGPMJCZADGACW-LMLLFRCQSA-N 568.630 4.514 30 40 KJEB 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(I)c1 408959139 YLXUCCGEAFBHKS-VMDHKMKVSA-N 871.423 4.904 30 40 KJEB 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)cc1I 409032357 ITRVXMJSHZEWDU-ZSJKCPIUSA-N 751.437 4.973 30 40 KJEB 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 409034119 NEGDDPVYURLANI-SUAMDDGLSA-N 627.557 4.921 30 40 KJEB CCOC(=O)COc1c(I)cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(CC)C2=O)cc1OCC 409051541 DASSTHLEWOEESF-QZCBBHSYSA-N 624.453 4.954 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 409287142 YUMSNBNFAPYZEZ-AWEZNQCLSA-N 545.390 4.577 30 40 KJEB COC(=O)[C@@H](C)Oc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC 409307163 TYSITXZHSINRSC-CYBMUJFWSA-N 550.837 4.941 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409353574 NRENXQGSUGOVBP-HNNXBMFYSA-N 514.995 4.556 30 40 KJEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1OCc1ccc(C(=O)O)cc1 409409234 UQFOACCJNUVOOE-STEAMIEHSA-N 559.800 4.529 30 40 KJEB COc1ccccc1/C=N\n1cnnc1S[C@H](CNS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 3227133 VWEWIAQIMVLCSD-RWCDGHBOSA-N 528.059 4.634 30 40 KJEB Oc1c(Br)cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1Br 4133125 FDOIGRLTMIVKCR-YDZHTSKRSA-N 539.276 4.529 30 40 KJEB CCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(OC)c(OC)c1)C2 6197162 MFXDUUWYURMCER-WTYVLRPYSA-N 521.610 4.654 30 40 KJEB Cc1ccc(C)c(Nc2nc(N/N=C/c3cc(Cl)cc(Br)c3O)nc(N3CCOCC3)n2)c1 6244706 ABLNEHVUYAAQMR-BRJLIKDPSA-N 532.830 4.636 30 40 KJEB CC1(C)Cc2c(sc(NC(=O)[C@@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)c2C#N)C(C)(C)N1 10013873 XAUQSGTVYKNGER-JOCHJYFZSA-N 512.635 4.625 30 40 KJEB CC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(C)c(Cl)c3)N(C[C@H]3CCCO3)C2=O)cc1 13096250 ZQVQSGAMACUAQW-IHOQFLOWSA-N 500.020 4.990 30 40 KJEB N/C(C/C(N)=N/Nc1cc(Cl)c(Cl)cc1[N+](=O)[O-])=N\Nc1cc(Cl)c(Cl)cc1[N+](=O)[O-] 16383070 OONRCQGEWXCFEU-UHFFFAOYSA-N 510.125 4.575 30 40 KJEB COC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(F)cc1 36037284 MOQVADOVDSQPPX-PZUNEJSGSA-N 526.564 4.573 30 40 KJEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(C(=O)OC)cc1 97947502 WUFDPTJRRFXAMZ-LLXISZFLSA-N 646.725 4.612 30 40 KJEB COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3cc(OC)ccc3OC)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 102961635 MFUDJQHWPARWBK-WEBDSESRSA-N 549.605 4.602 30 40 KJEB CCCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N\c1ccc(OC(F)F)cc1 102961940 GQHVDXGSTVYUMI-FGGSVNHKSA-N 508.503 4.575 30 40 KJEB CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(Br)c(OCC#N)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 163627362 LPTPZLNYYADTQQ-DPWKNNTCSA-N 671.835 4.567 30 40 KJEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)cc(Br)cc1OC 408826663 KIRCRAVSYZDWPO-VZIOXZNFSA-N 603.922 4.788 30 40 KJEB COC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)o2)cc1 409058690 SNRJNVGGWJKEMZ-PRCJZZLJSA-N 502.526 4.959 30 40 KJEB CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)ccc1OCc1ccccc1C#N 409099479 NRYYCKFYCOBNOJ-HWANIQDNSA-N 666.800 4.970 30 40 KJEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(I)c1OCc1cccc([N+](=O)[O-])c1 409107945 YQLQLUHIFCEMQV-FOKLQQMPSA-N 549.281 4.536 30 40 KJEB C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)cc1OCC 409193322 IVVVMRJWTSUVKS-DEDYPNTBSA-N 632.451 4.551 30 40 KJEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(OC)c1OCc1ccc(C)cc1 409201430 NCCJXBZLKLQOIH-MFKUBSTISA-N 529.568 4.982 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC(=O)N2CCOCC2)ccc2ccccc12 409331139 FCRHPKABWMAPSY-UHFFFAOYSA-N 577.479 4.775 30 40 KJEB COc1cc(/C=N\N2C(=O)CSC2=S)cc(I)c1OCc1ccccc1Cl 409340599 ZZGFYFSDEZZPLY-WNFQYIGGSA-N 532.812 4.726 30 40 KJEB COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)ccc1OCC(=O)Nc1ccccc1F 409385052 GXNBIHKGFJUGLJ-UHFFFAOYSA-N 504.558 4.895 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O)cc1Br 1531282051 HAHFLZGYNYZWKE-FOKLQQMPSA-N 509.198 4.861 30 40 KJEB O=C1N/C(=N/c2cccc(C(F)(F)F)c2)S/C1=C1\C(=O)Nc2ccc(I)cc21 2114083 XOSZSYAEHKDJPA-YPKPFQOOSA-N 515.254 4.524 30 40 KJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 2762122 DOMOVNYJFQQKFO-MRDQGFSESA-N 542.028 4.917 30 40 KJEB CCC1=NN2C(=N)/C(=C\c3cc(I)c(OCc4ccccc4C#N)c(OC)c3)C(=O)N=C2S1 97957772 IAUQPEOZHUVNSJ-ZGXJZNFGSA-N 571.400 4.780 30 40 KJEB C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@]1(O)[C@@H](C)C(=O)O[C@H]21 100504667 JGHHBSWUDDWFLZ-MJMBMAGFSA-N 634.763 4.813 30 40 KJEB Cc1cc(Br)c(N=c2nc(N/N=C\c3cc(Br)ccc3O)[nH]c(N3CCOCC3)n2)cc1Cl 408718905 BFMXCFICYSBUDQ-GATIEOLUSA-N 597.699 4.512 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 408759770 LFKXYYYDZHEQGK-KUSDHMTMSA-N 612.704 4.526 30 40 KJEB COC(=O)C1=C(C)N(c2ccc(F)cc2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3cc(Cl)cc(Cl)c3)o2)C1=O 408825883 BDXYFFFFHMJLPJ-WSDLNYQXSA-N 572.376 4.858 30 40 KJEB C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1cccc(OC)c1)C(C(=O)OCC)=C(c1ccccc1)N=2 408996179 LHIBVFLOXWZZLH-UOOXJCEYSA-N 552.652 4.509 30 40 KJEB COC(=O)[C@@H](C)Oc1c(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409293741 ZMGRTYQANRMJLN-MRXNPFEDSA-N 542.504 4.549 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)Nc2ccccc2C)c([N+](=O)[O-])c1 409298199 YQCAMADQKZQQFB-UHFFFAOYSA-N 594.422 4.846 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OCC)c(Br)c1 409313848 JEKBMSFCSZITBM-UHFFFAOYSA-N 551.235 4.698 30 40 KJEB C#CCOc1c(I)cc(/C=C2\SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OC 409338742 AAXSMZOFKVKTKC-YVLHZVERSA-N 552.371 4.626 30 40 KJEB COc1c2c(c(Br)c3c1OCO3)CCN(C)C(C(=O)c1ccc(NC(=O)c3ccc4c(c3)OCO4)cc1)=C2 524729882 NCSIQSTXXTZBSM-UHFFFAOYSA-N 579.403 4.879 30 40 KJEB biogenic CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O 1531297765 QBMIEMKTQRTSSU-VQGIZBIESA-N 524.169 4.931 30 40 KJEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2cccc([N+](=O)[O-])c2)cc1OC 863466 SUZOOUBBFYUSMJ-NIYFSFCBSA-N 506.555 4.925 30 40 KJEB C=CCN1C(=O)/C(=C\c2ccc(OC(=O)c3ccccc3I)c(OC)c2)SC1=S 2930881 IUZKJHDXSKOYOG-LDADJPATSA-N 537.400 4.906 30 40 KJEB CCOc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 9846310 GEDUGJMUZCSCOD-MLNTVTBVSA-N 503.580 4.975 30 40 KJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cc1C 9993589 LKDUCVMAOOVXEG-MHZLTWQESA-N 506.643 4.818 30 40 KJEB COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@@H]1CCCO1)[C@H]2c1cccc([N+](=O)[O-])c1 35961648 HZOWGJHYGXERNV-WXJXEWBDSA-N 518.566 4.687 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C 53308071 IFKLBHRGKMNMEW-FQEVSTJZSA-N 537.550 4.636 30 40 KJEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 97947634 QNJGYFUVXPPDOE-JOHYPREOSA-N 646.725 4.751 30 40 KJEB FC(F)(F)C(F)(F)C(F)(F)O[C@@](F)(C(F)(F)F)C(F)(F)O[C@](F)(C1=NCCN1)C(F)(F)F 97949762 NXKVBHDKZACZKV-XINAWCOVSA-N 520.139 4.861 30 40 KJEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3cccc(Br)c3)oc12 97971035 IQLXQAXOARTDBC-HSZRJFAPSA-N 555.425 4.505 30 40 KJEB COc1ccc(/N=C2/S[C@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2Cc2ccc(OC)c(OC)c2)cc1 100129268 QRWYISYITLLPOD-PLCULWRPSA-N 549.605 4.571 30 40 KJEB O=C1/C(=N\S(=O)(=O)c2ccc(Br)cc2)C(N2CCN(Cc3ccccc3)CC2)=C(O)c2ccccc21 101081036 HMNSQKWRPUKNBK-OLFWJLLRSA-N 566.477 4.520 30 40 KJEB O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 101316863 VFWPBQQCOQQMHC-AUGDDYMYSA-N 523.385 4.856 30 40 KJEB C[n+]1c(-c2ccc(/C=N\Nc3n[nH]c(=S)n3/N=C/c3ccc(-c4cn5ccsc5[n+]4C)cc3)cc2)cn2ccsc21 104266258 PUIJAUUYEFGTDW-CBTGBURPSA-O 596.771 4.880 30 40 KJEB C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 223396209 BYMQPUYGEFNJNM-LJAQVGFWSA-N 566.123 4.786 30 40 KJEB Cc1cc(N2C(=O)NC(=O)/C(=C\c3ccc(OCc4ccccc4C#N)cc3)C2=O)ccc1Br 408759200 ZRFHZYJERVQGRP-LPYMAVHISA-N 516.351 4.875 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(OCc2ccc3c(c2)OCO3)c(OCC)c1 408946233 IGXIYEFJUWOFFF-KKAIHFHCSA-N 788.592 4.518 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc(Br)cc2)c(OC)c1 408958899 XHCCCBBPTSQVKQ-VLHNTZRTSA-N 683.556 4.557 30 40 KJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1O[C@@H](C)C(=O)O 409277228 BDSBEXWRBCAWGW-VIFPVBQESA-N 573.625 4.626 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409348632 RLOQEIBHPLVIPX-INIZCTEOSA-N 514.449 4.757 30 40 KJEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Br)c1Oc1ccc([N+](=O)[O-])cn1 409353632 OSEAWONOMVUATC-UHFFFAOYSA-N 591.172 4.613 30 40 KJEB COC(=O)[C@@H](C)Oc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Br)cc1[N+](=O)[O-] 1531208189 OMSJRZSGIIXKCD-KKVYMNCZSA-N 610.259 4.950 30 40 KJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc([N+](=O)[O-])ccc1Cl 781364 IXADJXPZANPYNT-MYYSRTQBSA-N 512.946 4.800 30 40 KJEB N#Cc1cccc(NC(=O)c2ccc(C(=O)O)c(C(=O)c3ccc(C(=O)O)c(C(=O)Nc4cccc(C#N)c4)c3)c2)c1 1622920 VCLLMLULIOZSIT-UHFFFAOYSA-N 558.506 4.562 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccc(OC)c2)C2=C(N=3)c3ccccc3CC2)cc1 3771416 TXFFKUUHLVSAHD-LAUBZIAYSA-N 506.627 4.892 30 40 KJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccc(OC)c3)[C@@H]2c2ccc(OC(C)C)cc2)nc1C 8827804 LUFITJUSNAGRGN-NRFANRHFSA-N 522.579 4.817 30 40 KJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2cccc(O)c2)cc1 9046529 CJMSBRBWKIDTAS-HXUWFJFHSA-N 508.552 4.515 30 40 KJEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(OCc2ccccc2)c1)c1cccs1 16734852 MLQQRPRJVJPGKQ-AREMUKBSSA-N 518.635 4.628 30 40 KJEB CN(C)/C=C/C(=O)[C@H](Cc1c(F)cccc1Cl)C(=O)c1cn(-c2ccc(OC(F)(F)F)cc2)nn1 20405776 XXUYKWNKPIDRLX-DVQDXYAYSA-N 510.875 4.644 30 40 KJEB CCOc1cc([C@@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1OCC 29748992 JZZKQOAYPYWODH-HSZRJFAPSA-N 547.490 4.709 30 40 KJEB Cc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(S(C)(=O)=O)cc3s2)cc1 102858665 IAYXHLYCDWHQDF-NHFXJNLRSA-N 510.618 4.696 30 40 KJEB C#CCOC(=O)/C=C/c1cc(I)c(OCc2cccc(Br)c2)c(OC)c1 226337050 IELAONWWZRULTQ-BQYQJAHWSA-N 527.152 4.831 30 40 KJEB C#CCOc1c(I)cc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)cc1OC 408720105 XLBVDLOPKWQWJV-LQKURTRISA-N 601.424 4.816 30 40 KJEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)ccc1OCc1ccc(I)cc1 408928454 BLYPDTATYMWVQY-JUAGQRJUSA-N 508.381 4.801 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(OCC(=O)OCC)c(OC)c1 1531170395 QTEDJHRBVILLJP-RPPGKUMJSA-N 628.261 4.549 30 40 KJEB C=CCc1cc(/C=N/n2c(CCCC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(=O)O 1531242585 PRAWLPQAPCXNBU-RWPZCVJISA-N 542.430 4.974 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OC(C)=O)cc1Br 1531303515 LGJAJLJJIPTNOA-BHGWPJFGSA-N 537.208 4.690 30 40 KJEB COc1ccc2ccccc2c1[C@@H]1C(C(C)=O)=C(C)N=c2s/c(=C\c3cc(C)n(C4CC4)c3C)c(=O)n21 1015515 UOZNUTBNLYPMQJ-FSFYKJEYSA-N 511.647 4.739 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 9045636 LDEHCLJHEPNBMP-HSZRJFAPSA-N 522.399 4.879 30 40 KJEB CCOc1cccc(N2C(=O)NC(=O)/C(=C/c3cc(C)n(-c4sc5c(c4C#N)CCCC5)c3C)C2=O)c1 9311410 RQVKLOFNNKOMDR-XKZIYDEJSA-N 514.607 4.971 30 40 KJEB CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 32502670 ICOVFACSVIKABY-UXUULGICSA-N 525.740 4.793 30 40 KJEB C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C2=C(N=3)c3ccccc3CC2)c1 58856275 XVHDQWCHYACCMF-ACJNQYEBSA-N 506.627 4.892 30 40 KJEB O=C(OCC(Cl)(Cl)Cl)N1[C@H]2C3=C(CCC3)[C@H]([C@H]3O[C@@H]23)N1C(=O)OCC(Cl)(Cl)Cl 103878876 ABMYMHYAIILQQH-DTIDVZRVSA-N 515.004 4.531 30 40 KJEB Cc1ccc([C@H](O)CNC(=O)CCC(=O)O[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)cn1 118918656 ZVCSWJZDRZUPCV-PEOBFQPNSA-N 522.686 4.764 30 40 KJEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(OC)cc1[N+](=O)[O-] 408597086 VQHPZFKEWFRXMA-UHFFFAOYSA-N 505.556 4.844 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(OCc2cccc(C)c2)c(OC)c1 408950614 MKFIAGDBTXJSLW-JOTBEHJOSA-N 744.583 4.708 30 40 KJEB C[C@@H](Oc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1Br)C(=O)O 409282204 OBTLDQLWOMSSLH-GFCCVEGCSA-N 551.235 4.953 30 40 KJEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)c(OCC(N)=O)c([N+](=O)[O-])c2)cc1C(C)C 409303185 GNMQPPDJHKNVRQ-UHFFFAOYSA-N 563.998 4.812 30 40 KJEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC(=O)N1CCOCC1 1531384362 GQQOZVKTJZSJGC-VTNSRFBWSA-N 625.907 4.998 30 40 KJEB COc1ccc(NS(=O)(=O)c2cccc(C(=O)/N=C3/N=C4C=CC(Cl)=CN4Cc4ccccc43)c2)cc1 6250858 UANBLFJAIZUECW-URGPHPNLSA-N 533.009 4.947 30 40 KJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 13551456 QVTFOHWESRPZNG-QHCPKHFHSA-N 508.527 4.581 30 40 KJEB C/C(=N\n1c(-c2ccc(C)cc2)cs/c1=N\c1cc(S(=O)(=O)N(C)C)ccc1C)c1ccncc1 15910766 SYJVPVPVBNXPFS-JARGOHATSA-N 505.669 4.983 30 40 KJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2cc(Br)ccc2O)cc1OC 18197759 OLYNUTQNPJTGHY-ODXCJYRJSA-N 512.360 4.559 30 40 KJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1OCC 20328205 NGHRUMOAVWRHSV-XHCCPWGMSA-N 522.642 4.728 30 40 KJEB C=C(C)COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1 96221562 WPQAWTBDRHNPOW-KRWDZBQOSA-N 502.475 4.678 30 40 KJEB 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)c(C)c1 101319400 ALXRYZSTWVMTRR-YWZJMRMNSA-N 600.807 4.579 30 40 KJEB COc1ccc(-c2csc(N3N=C(c4ccc([N+](=O)[O-])cc4)/C(=N/Nc4ccccc4[N+](=O)[O-])C3=O)n2)cc1 101453834 IQJZYLBJFFESES-NFFVHWSESA-N 543.521 4.854 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(OC)cc2)nc1C 102891619 XRVNVMZUQVLCPW-PMLJWHLSSA-N 534.590 4.587 30 40 KJEB C#CCn1cc(/C=c2/sc3n(c2=O)[C@H](c2cccc4ccccc24)C(C(=O)OCC)=C(C)N=3)c2ccccc21 112254177 NTRFGCYSMZQULJ-PQRKSKNISA-N 531.637 4.539 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1 408763932 GNINLZZYLQPUNC-CLNXTWJPSA-N 582.678 4.518 30 40 KJEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(I)c1OCc1cccc(C(=O)O)c1 409066213 KKIYBVSZTSOWJE-BRJLIKDPSA-N 562.320 4.716 30 40 KJEB O=C(O)c1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)o1 409077336 DFFVAKBPIXQCRF-OWEVKFBVSA-N 533.496 4.779 30 40 KJEB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c(Br)cc1OCC(=O)OC 409167916 OZNLBUCEBSTTRC-AWQFTUOYSA-N 531.384 4.508 30 40 KJEB C=CCc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(OC)c1OCC(N)=O 409291182 WRBUAZLYVDNQCX-UHFFFAOYSA-N 536.510 4.566 30 40 KJEB O=C(COc1c(I)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1I)N1CCOCC1 409307338 SCXCKYWMTBKGBP-UHFFFAOYSA-N 726.353 4.773 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC#N)c([N+](=O)[O-])c1 1531242786 WRHHEURESMWLTO-BHGWPJFGSA-N 549.179 4.567 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc(OC)c1O 1531255558 BDHRWAYSVNFPBS-FOKLQQMPSA-N 509.198 4.861 30 40 KJEB COC(=O)c1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1 649689 DYQUGZZXRUIOJY-JIPXPUAJSA-N 519.594 4.804 30 40 KJEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccc(O)cc3)cc2)c1 13571182 ZTJBGXSTHMEBQB-MHZLTWQESA-N 500.595 4.810 30 40 KJEB CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC 97967409 XPNNJSCLPNLBQV-SSEXGKCCSA-N 594.705 4.726 30 40 KJEB COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)ccc1OCc1ccccc1 97969313 HHGWHZMKKFNYSY-PMERELPUSA-N 581.625 4.911 30 40 KJEB COC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1F 100158209 CDGATFOVDDZBPE-NGXZDTIWSA-N 544.554 4.712 30 40 KJEB CC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n2[C@@H]1c1ccc(-c2ccc(Br)cc2)o1 408729464 FLRNIHRQUPYRRL-LYRGBEMXSA-N 535.419 4.552 30 40 KJEB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)ccc1OCc1ccccc1C#N 408869289 QNRLNUXPUDVPTD-CFRMEGHHSA-N 517.538 4.960 30 40 KJEB COc1ccc(N=C2S/C(=C\c3ccc(O)c([N+](=O)[O-])c3)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1 408962384 HYIFKMKYTPWQDI-YRXXGERJSA-N 505.508 4.811 30 40 KJEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OCC 409042131 BLMAWQZSEPLOMJ-IAOUMNOZSA-N 562.688 4.549 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1O[C@H](C)C(=O)OC 409324657 UHHMCPIUAHHFLG-CQSZACIVSA-N 520.811 4.978 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O)c([N+](=O)[O-])c1 409327196 RDXQPCQISDJYJN-UHFFFAOYSA-N 524.169 4.760 30 40 KJEB CCOC(=O)COc1c(OCC)cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531326966 YWFCJXWEVWYVAX-OWAQKBPCSA-N 575.416 4.804 30 40 KJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 8440926 GXBFQSCKGIUEMT-DEOSSOPVSA-N 543.458 4.539 30 40 KJEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1 11852359 FEVHJKUPJKPRGI-UHFFFAOYSA-N 507.593 4.532 30 40 KJEB COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C(/C)c1ccccc1OC(F)F 33850448 CEXGGBWHLMHYEB-QFEZKATASA-N 506.487 4.842 30 40 KJEB COc1ccc(N/N=C(\C(C)=O)C(=O)Nc2ccccc2Cl)cc1S(=O)(=O)Nc1ccc(Br)cc1 97982651 KCENLTNNGULHGL-XAYXJRQQSA-N 579.860 4.908 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(OC)c(OC)c1OC 100575826 QVTZBEBUGFPZDI-QYBDOPJKSA-N 537.609 4.654 30 40 KJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 100581469 PNRPOMWLOQAZCO-HRFSGMKKSA-N 536.581 4.553 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)c3cc(Br)ccc3O)=C(O)C(=O)N2CCCN(CC)CC)cc1OC 101162865 HJYNRRGPVGAXFU-XMMPIXPASA-N 561.473 4.872 30 40 KJEB CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1 102888310 LFHXSORTISLMLN-HGZLRSGXSA-N 515.610 4.897 30 40 KJEB C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 110381321 HXNZADHDQYYBLH-DHZHZOJOSA-N 542.061 4.504 30 40 KJEB CC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc(C)c(Cl)c3)N(C[C@H]3CCCO3)C2=O)cc1 112362195 ZQVQSGAMACUAQW-FPXZLOEGSA-N 500.020 4.990 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 408725704 IVWIXLOCCUGHMC-DYCDSJFESA-N 735.556 4.591 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(Br)c1OCC(=O)OCC 408759410 DMLAUSYVPFMDPG-WOJGMQOQSA-N 606.267 4.857 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1OCC 408769795 PAHPVXHBXPOPIL-IYVASWNSSA-N 643.556 4.542 30 40 KJEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Br)c1OC(=O)c1ccccc1 408889373 FRBCEDJTUVCYNN-FSJBWODESA-N 515.276 4.939 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1[C@@H](C)NC(=O)c1ccccc1C 409345486 JCYOIQMRLLSXGF-LJQANCHMSA-N 521.643 4.560 30 40 KJEB O=C(COc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br)Nc1ccc(Cl)cc1 409402882 GMHGHPNOKOVUQL-MFRYECHYSA-N 563.235 4.914 30 40 KJEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)c(Br)c1OCC(=O)O 1531385824 YVTDSZQDYFSPHZ-KKMKTNMSSA-N 587.224 4.943 30 40 KJEB CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12C(=O)N1c3c(cccc32)[C@](C)(c2ccccc2)CC1(C)C 2441273 JBWSQPIYTRZHBV-IOWSJCHKSA-N 512.606 4.530 30 40 KJEB CN1C(=O)C(/C(=N\CCc2c[nH]c3ccc(OCc4ccccc4)cc23)c2ccc(F)cc2)C(=O)N(C)C1=O 8695067 JBSWWEKVDSSQCM-MXNGAVTRSA-N 526.568 4.584 30 40 KJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1coc2ccc(C)cc2c1=O 9985978 APBREFYEASYCOL-NSYGIPOTSA-N 505.592 4.714 30 40 KJEB C=CCOC(=O)C1=C(NCCc2ccccc2)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@@H]1c1ccc(Cl)cc1 22172710 DXMXJJFFACEERK-YPZXTKLSSA-N 510.030 4.739 30 40 KJEB CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC 102873384 PNWHCNSQOLRIII-TVKWNQJWSA-N 578.706 4.732 30 40 KJEB C#CCOC(=O)c1cc(I)c(OCc2ccc(Br)cc2)c(OCC)c1 226329153 LXZDXKDWLMLZDM-UHFFFAOYSA-N 515.141 4.821 30 40 KJEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)Nc2ccc(C)cc2C)=C(C)N=3)cc(OC)c1O 408821908 AHKRDMGGUORRIE-JLHDDXNDSA-N 595.721 4.942 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc(I)cc2)c(I)c1 408939322 BCVBCVXNYUVOIH-KKVRIENKSA-N 826.426 4.995 30 40 KJEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(I)c(OCC(=O)OC)c(I)c2)C1=O 408996522 INFFDOVEWHFMIT-BOPFTXTBSA-N 691.281 4.991 30 40 KJEB CCN(CC)c1ccc(/C=N/Nc2nc(C)cc(COC)c2C#N)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1 409062822 BIVAVKGYEYVZPD-OKCVXOCRSA-N 545.600 4.626 30 40 KJEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Br)c1OCC(=O)Nc1ccccc1 409099516 TXQMAWQFCVLDAM-DHRITJCHSA-N 514.336 4.615 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)N2CCOCC2)c(OCC)c1 409323116 NHVZBVPWPAFATM-UHFFFAOYSA-N 605.917 4.674 30 40 KJEB O=C(N=C1C=CC(=[S@](=O)(O)N2CCOCC2)C=C1)c1ccc(CSc2ccc(Cl)cc2)cc1 409416085 JCRISAPQVVSKBK-UHFFFAOYSA-N 503.045 4.517 30 40 KJEB CCOC(=O)COc1cc(N(C)C)ccc1/C=N/n1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 1531291290 JKILZRBBMNORKX-NKZWWHGNSA-N 529.435 4.563 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC#N)c(Br)c1 1531325460 QOHIPESDAZWVNI-WYMPLXKRSA-N 504.182 4.659 30 40 KJEB COC(=O)c1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1 649692 DYQUGZZXRUIOJY-ZBLYBZFDSA-N 519.594 4.804 30 40 KJEB COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCc1c(Br)c(=O)n(-c2ccccc2)n1C 2380727 XEICVKCRMSAVGS-UHFFFAOYSA-N 545.389 4.989 30 40 KJEB COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCc1ccccc1 8383702 NPTKXVMXWVLLJR-JPZYQRIQSA-N 584.669 4.508 30 40 KJEB O=C(C[C@H]1S/C(=N\S(=O)(=O)c2ccc(Cl)cc2)N(c2ccccc2)C1=O)Nc1ccccc1 18227845 AGYRXUOOTKARKZ-HZYJKNPPSA-N 500.001 4.562 30 40 KJEB COc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(OC)c1OC 97939615 VIKNSJMYTVRLNG-IAKTWSEQSA-N 539.650 4.858 30 40 KJEB COc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 97967397 DHJNMJARQDUPSO-PMERELPUSA-N 556.659 4.883 30 40 KJEB COc1ccc(CCN2C(=O)[C@H](CC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])S/C2=N\c2ccc(F)cc2)cc1 97982048 UYZIMNKSUZUDJW-HZVWYJMBSA-N 552.584 4.954 30 40 KJEB COc1cc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)c(Cl)cc1OCC(=O)O 100985901 GFRPJUJXPBJPPB-XMMPIXPASA-N 508.983 4.625 30 40 KJEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(F)cc1 102860777 RQABDAUERFBQPR-MIOXIQPJSA-N 544.623 4.857 30 40 KJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(Br)cc1 102881126 QQGNBNKRESKAER-MOBKVPTQSA-N 501.421 4.530 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2ccc3ccccc3c2)c1C 408947979 JZRDBAFBZVXBFP-COGPIWQNSA-N 611.699 4.768 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3OCc3ccc(C#N)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 409143742 ILDQKWZMEHNVRD-PLMBTIQCSA-N 630.122 4.920 30 40 KJEB COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OC 409283183 QILDLEOCASHSQR-UHFFFAOYSA-N 500.467 4.626 30 40 KJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)Nc1ccccc1F 409293725 ZIRDNNZTZQPWKO-UHFFFAOYSA-N 539.361 4.515 30 40 KJEB CCOC(=O)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1/C=N/n1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 1531268856 JFXPAYFFVZQMJU-WPSVBWTFSA-N 545.390 4.793 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1nc(O)nc(O)c1[C@H]3c1ccc(-c3ccc(C(=O)O)cc3)o1)C2=O 1547138669 FABPGBHWKDJFIK-XOIAFBHNSA-N 646.008 4.951 30 40 KJEB COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OCCC(C)C 8383764 WTKJUVSOMLXYFC-YKGWIAGDSA-N 578.706 4.744 30 40 KJEB COc1cc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)ccc1OCCOc1cccc(C)c1 8407688 VEXGLVHXYVAPPG-MWAVMZGNSA-N 516.646 4.898 30 40 KJEB COC(=O)[C@H](Cc1ccccc1)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 8762144 SEORXHZLSXQMQN-KAWDGSDOSA-N 522.686 4.583 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(OC)cc2)nc1C 9044100 UQBHJSVBVZVJMU-NRFANRHFSA-N 522.579 4.737 30 40 KJEB COc1ccc(-n2nc(-c3nnc(-c4ccccc4)o3)c3cc(-c4ccco4)c(C#N)c(N)c3c2=O)cc1 16217534 NWBXQWMCWJPBGB-UHFFFAOYSA-N 502.490 4.825 30 40 KJEB C=CCOC(=O)C1=C(NCCc2ccccc2)C[C@@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(Cl)cc1 22172714 DXMXJJFFACEERK-IHTKTJBKSA-N 510.030 4.739 30 40 KJEB C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c(C)cc(C)cc43)[C@@]23C(=O)Nc2ccccc23)c1 70699582 KTHGDBLDVJROAR-MRPYTORDSA-N 533.628 4.883 30 40 KJEB biogenic COc1ccc(/N=C2/S[C@@H](CC(=O)Nc3ccccc3OC)C(=O)N2Cc2ccccc2OC)cc1 96400497 LESWHJWIPZBAEV-ZGGJALHESA-N 505.596 4.873 30 40 KJEB CC(C)C[C@@H](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 118918799 LTTOESVXABLSII-QGTKFOFDSA-N 501.664 4.826 30 40 KJEB C#CCOc1c(Br)cc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OC)cc2)cc1OCC 408575579 WOZOJACEVKOAHE-OAQYLSRUSA-N 547.431 4.868 30 40 KJEB CC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1ccc(-c2ccc(Br)cc2)o1 408730656 SUOMBCUUTBHUQW-WLPTYJMBSA-N 563.429 4.575 30 40 KJEB CCOC(=O)COc1cc(Br)c([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OCC 408794331 RYCWGVYBBJNSFF-QHCPKHFHSA-N 556.409 4.531 30 40 KJEB C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)Nc2ccccc2C)=C(C)N=3)cc1OC 408819690 RFUUPANSRFPVEN-SJXDCSIJSA-N 688.600 4.983 30 40 KJEB CCOC(=O)COc1c(I)cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc1OCC 408850187 HRRSVBDXCIXMNI-WQRHYEAKSA-N 570.380 4.663 30 40 KJEB CCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cc(I)c(OCc4ccccc4C#N)c(OC)c3)c(=O)n21 408970989 FMVVVSYYYCDWAR-MRWVFDTMSA-N 795.652 4.896 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(-c5ccccc5C#N)o4)c(=O)n32)cc1 409042784 XSSKYXMTTQOGCL-LCQSEVKBSA-N 553.640 4.717 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4sc(C)c(C)c4C#N)c3C)c(=O)n2[C@H]1c1ccccc1 409057918 WYTTXQYZAAZWCE-KEQCBNTKSA-N 556.713 4.756 30 40 KJEB CCn1c(Sc2ccc([N+](=O)[O-])cc2/C=N/NS(=O)(=O)c2ccccc2)nnc1-c1cccc(Cl)c1 409191982 RNWWTMXBWKTQQA-MFKUBSTISA-N 543.030 4.990 30 40 KJEB CC(=O)Oc1c(Br)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409302280 CQNBWRPMGDOAHN-UHFFFAOYSA-N 513.348 4.922 30 40 KJEB COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cccc(C(=O)O)c2)cc1OC 8694699 DDVXBJCJMIBODN-QFIPXVFZSA-N 538.350 4.947 30 40 KJEB Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)cc2)ccc1OCc1ccccc1 9312383 BQMBSMLQQUTQSW-MHZLTWQESA-N 500.595 4.810 30 40 KJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(O)c(OC)c1 9507269 QSXJMIXBOCVTKC-AREMUKBSSA-N 503.551 4.513 30 40 KJEB COc1ccc(OC)c(NC(=O)C[C@H]2S/C(=N\c3ccc(Cl)cc3)N(CCc3ccccn3)C2=O)c1 12581673 SGCHPIOEMLZCBC-SBGXGKRISA-N 525.030 4.955 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1cccc(C)c1C 33643848 LNKQLULYFBISIM-UHFFFAOYSA-N 514.449 4.504 30 40 KJEB C=CCc1cc(/C=C2\S/C(=N\c3ccc(Br)cc3C)NC2=O)cc(OC)c1OCC(=O)O 59247921 NJDYOOMCPXOFFO-ODLFYWEKSA-N 517.401 4.850 30 40 KJEB COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccc(OC)cc3)/C(=N/c3ccccc3F)S2)cc1 97959721 QHRGBJGWHGEPRY-UCSRTCPSSA-N 535.597 4.824 30 40 KJEB C/C(=N/Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl)c1ccc(N2CCOCC2)cc1 97980731 QIBLBAYDYPOPJS-ONUIUJJFSA-N 530.006 4.722 30 40 KJEB O=C(C[C@@H]1S/C(=N/S(=O)(=O)c2ccc(Cl)cc2)N(c2ccccc2)C1=O)Nc1ccccc1 100975150 AGYRXUOOTKARKZ-FXFSXJFASA-N 500.001 4.562 30 40 KJEB CCCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)c1 102497172 WVISHBGOPPUFPH-VVOYAKFZSA-N 548.680 4.723 30 40 KJEB Cc1cccc([C@H]2N=C(N)N=C(SCC(=O)Nc3ccc(Cc4ccc(NC(=O)CSC5=NC(N)=N[C@H](c6cccc(C)c6)N5)cc4C#N)c(C#N)c3)N2)c1 150426313 YQTGSNMWLSMBGU-PXLJZGITSA-N 768.933 4.926 30 40 KJEB N#CC1(c2ccc(NC(=O)CN(Cc3ccccc3)S(=O)(=O)c3ccc(Br)cc3)cc2)CC1 226004933 CZVRDXCGXUSDIM-UHFFFAOYSA-N 524.440 4.834 30 40 KJEB C#CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1I 408834736 VDDKRBCTNIRNGT-XSZPGNIMSA-N 768.411 4.807 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)cc1 408944522 MSVLLGNWURMMIF-PNZYDNNZSA-N 583.504 4.523 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(OC)c(OCc2ccccc2)cc1Br 408957020 RZTZPGQCWRHQDO-UVTRAYBSSA-N 683.556 4.557 30 40 KJEB O=C1NC(=Nc2ccc(Br)cc2)S/C1=C\c1ccc(O)c(I)c1 408963777 PGVSGEGRDREBIB-ZSOIEALJSA-N 501.143 4.651 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)cc(Cl)c3OCC#N)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 409039814 SEXMUBFOCYUJIP-YXDQGSNCSA-N 616.523 4.803 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1ccc(C(=O)O)cc1 409284916 UUSNFFLHYRAVBF-UHFFFAOYSA-N 506.356 4.881 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)OC(C)C)cc1Br 409290050 QQXMYKCVIFUNFW-UHFFFAOYSA-N 581.261 4.705 30 40 KJEB CCOC(=O)[C@@H](C)Oc1cc(Br)c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC 409303006 FRFSGSMHVYTOPH-CYBMUJFWSA-N 581.261 4.705 30 40 KJEB COc1ccc2[nH]c(=O)c([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccc(OC)c(OC)c3)C5=O)cc2c1 604404799 SAVUTVNQIAQMHM-KUNXUTQJSA-N 525.513 4.611 30 40 KJEB biogenic CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccc4nc(CC(C)C)[nH]c4c3)C(=O)[C@@]12C 604405922 XAKMVKITWGNGNU-UDKXPFRISA-N 515.566 4.756 30 40 KJEB biogenic CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)cc1O[C@H](C)C(=O)O 1531383802 QKMAMHIUYUWKNN-NEZLHVBRSA-N 536.382 4.959 30 40 KJEB N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 3337102 NHNSLBSHJPTKQO-UHFFFAOYSA-N 535.647 4.680 30 40 KJEB C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2ccc3ccccc3c2Br)cc1 12291931 FWRQSUSSKFGRCH-UHFFFAOYSA-N 515.429 4.983 30 40 KJEB CCOC(=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 70700229 BZFPOLTTZCWCHL-BKJROJODSA-N 564.723 4.845 30 40 KJEB C=C(O[C@H]1C(C)=C2[C@@H]([C@@H]1OC(=O)CCCCCCC)[C@](C)(OC(C)=O)C[C@@H](OC(=O)CCC)[C@]1(O)[C@@H]2OC(=O)[C@]1(C)O)/C(C)=C/C 73298838 WILGDJPLXKHUEY-ZJZPISKMSA-N 648.790 4.915 30 40 KJEB OC(COCC(F)(F)C(F)(F)C(F)(F)C(F)F)COCC(F)(F)C(F)(F)C(F)(F)C(F)F 100045855 OMRICZUYPTUKNF-UHFFFAOYSA-N 520.204 4.723 30 40 KJEB COc1ccc(NS(=O)(=O)c2ccc(N/N=C3/C(=O)N(Cc4ccccc4)c4ccccc43)c([N+](=O)[O-])c2)cc1 102985473 OQHGKPRPEYUTMP-KDJFERLWSA-N 557.588 4.767 30 40 KJEB Cc1nn(CCC#N)c2c1[P@@](=O)(Nc1ccc([N+](=O)[O-])cc1Br)N(C)C(c1ccccc1F)=N2 103446917 OXXHBSZOQLAKAT-UUWRZZSWSA-N 546.297 4.869 30 40 KJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1cc(OC)c(OC)c(OC)c1 103929755 SCIPLUAQLMLVLX-NPJIAGGLSA-N 527.614 4.514 30 40 KJEB 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](Cc5ccccc5)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 118918879 QOXQKEFDMRHFRC-WMSCYLDFSA-N 631.814 4.639 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(SC)cc1 408781222 ATDZPVZHSLYQJK-AYTQJLEDSA-N 597.718 4.568 30 40 KJEB C#CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(O)c(OCC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc(Br)cc1OC 408818799 OXJQJPJQIYRDBD-USDTVRPUSA-N 674.573 4.761 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)c(=O)n2[C@H]1c1ccc(C)cc1 408834573 WNWUYYKGQAQSIF-IVQFASICSA-N 572.690 4.981 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(-c5cccc(C(=O)O)c5C)o4)c(=O)n32)cc1 408849678 XTRJDXVPDRAVCS-ASZNLBCTSA-N 584.650 4.630 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Br)cc(Br)c4OC)c(=O)n32)cc1 408855480 FMCUYOFLWIQQKW-VZIOXZNFSA-N 648.373 4.897 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OCc2cccc3ccccc23)c1 408938504 ANSPHGSDNQWLKZ-ZAUYFLTESA-N 624.694 4.939 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)cc1OC 408939754 BOPIQWACKVRHLD-QARYAGPDSA-N 613.530 4.531 30 40 KJEB COc1cc(Br)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c1OCC(=O)N1CCOCC1 409286078 VMIOKBVEDLYIKD-UHFFFAOYSA-N 647.482 4.709 30 40 KJEB CCOc1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OC 1531326757 QFKDAWXYXGJIJP-LFWZTCNZSA-N 503.353 4.870 30 40 KJEB COC(=O)[C@H](C)Oc1c(Br)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 1531382954 SYRZBMIQQOAFOT-SSVJFZKPSA-N 536.382 4.657 30 40 KJEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1OC 1531383793 QELCIGREVTZHKS-CVKSISIWSA-N 525.346 4.958 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@@H]2c2ccc(O)cc2)nc1C 9045294 NRTOAVAZKINOJL-NRFANRHFSA-N 520.563 4.600 30 40 KJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(Br)c(O)c(OC)c1 101204751 QRBJSCWEDLTVTB-QUGAMOGWSA-N 602.478 4.732 30 40 KJEB N#C[C@]12CN(Cc3ccco3)C[C@](C#N)(C(=S)N3CN(Cc4ccco4)CN=C31)[C@@H]2c1ccccc1Cl 102809419 DPYLGFFDMCDWQV-MVNQZMKCSA-N 531.041 4.618 30 40 KJEB C#CCOc1c(I)cc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OCC)cc1)C(C(=O)OCC)=C(C)N=2 408825106 RIQDSANQIVEPQS-YMSBRDKKSA-N 707.384 4.576 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)cc1OCC 408947311 IZUSLFOSYNBCDZ-MFCBUNOESA-N 627.557 4.921 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCc2ccc(C)cc2)c(OC)c1 408951195 MVVYHDZSRNWOCB-MCZUBNKPSA-N 653.132 4.757 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccccc2)c(Br)c1 408951904 NNLUAJSWBRILTB-OCXLSZSESA-N 653.530 4.549 30 40 KJEB COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(I)c1OCC(N)=O 409218385 FBTURSHKWJRENT-UHFFFAOYSA-N 579.431 4.564 30 40 KJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OCc1ccc(C(=O)O)cc1 409285611 UKTGSWCYXCWKMP-UHFFFAOYSA-N 522.355 4.635 30 40 KJEB COc1cc(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1ccccc1Cl 409344469 GYZOFEIMNFSQKG-UHFFFAOYSA-N 514.763 4.988 30 40 KJEB COC(=O)[C@H](C)Oc1c(Br)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531091967 GVCVUBCZUNIYDW-NPINNAPPSA-N 610.259 4.950 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1O[C@@H](C)C(=O)OCC 1531263192 OTAGPSLTFZELKS-IXORVSQSSA-N 545.390 4.622 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547138246 CXAUIKFJWWWUOT-MMWULMFWSA-N 762.281 4.912 30 40 KJEB biogenic CCOc1ccccc1-n1c(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)nc2ccccc2c1=O 97979629 OXMVKLPIAQGPJR-UHFFFAOYSA-N 605.742 4.766 30 40 KJEB COC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3ccccc3)C2)[C@@H]1c1cccs1 100179062 CYAOFIASOHSVFH-UWSIMGETSA-N 532.593 4.634 30 40 KJEB COC1=c2s/c(=N\C(=N\c3ccccc3)c3ccc(OC)cc3)n(-c3ccccc3)c2=NP(OC)(OC)=N1 100904650 VQZCGXGBRVMWMY-VSFSVOGPSA-N 547.577 4.811 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@@H]2c2ccc(OC)c(OC)c2)nc1C 101277336 GNDHDTDFSQAVKE-AYWGPLOBSA-N 564.616 4.755 30 40 KJEB Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 101311812 GSJWNVWMIPDKJN-DRBOBSPCSA-N 536.519 4.877 30 40 KJEB COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)cc(Br)c1O 101355850 ZNOPPKHJTMLFLE-JEOXALJRSA-N 543.395 4.726 30 40 KJEB COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OCc5ccc(C#N)cc5)cc4)c(=O)n32)cc1 408926875 NSMMQQRJSHKHLG-OBDCIHEFSA-N 579.678 4.646 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 409066110 LSBPPLNDONMGSW-BUVRLJJBSA-N 543.532 4.673 30 40 KJEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(I)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C1=O 409080368 NIZMIPRCCMVPHQ-UNOMPAQXSA-N 638.436 4.745 30 40 KJEB CN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)cc2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409151410 GQLHDTBVWMYRMK-FLNDSNKGSA-N 538.629 4.843 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(=O)Nc1ccc(F)cc1 409292474 UBWLXDWXSPXVOY-UHFFFAOYSA-N 566.431 4.826 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(O[C@@H](C)C(=O)OC)c([N+](=O)[O-])c1 1531269676 BZAUXVUAQFMAPO-JBBSTVMTSA-N 596.232 4.605 30 40 KJEB CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1cc(S(=O)(=O)N(CC)c2ccccc2)ccc1Cl 3413935 BAAQSUAEDHSXAK-UHFFFAOYSA-N 548.042 4.604 30 40 KJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccc(Br)c1 20080325 VJMCOZXJRAAWIN-QFIPXVFZSA-N 501.421 4.686 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OCC 35657193 PTMDKFGZVKOINO-JEPJVFCJSA-N 515.385 4.792 30 40 KJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccc(Br)c3)ccc2O1 95346154 ZNHFPFSHGUGQBQ-MWTRTKDXSA-N 522.399 4.638 30 40 KJEB CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCCC(C)C 97966746 LVWTYMLEACXRQS-CHJDUVSTSA-N 578.706 4.744 30 40 KJEB CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1 97969828 OWZOOXMMBKKALB-QHCPKHFHSA-N 564.616 4.971 30 40 KJEB CCOc1ccc(N2C(=O)/C(=C/Nc3cccc(S(=O)(=O)/N=C4/CCCCCN4)c3)c3ccccc3C2=O)cc1 97980570 IBHKNKBHURIPIF-NHFJDJAPSA-N 558.660 4.976 30 40 KJEB COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3SCC(=O)Nc3ccc(OC)cc3)C(=O)N2C)cc1 100493491 VOPCSXPAXRQWIR-MLNTVTBVSA-N 550.662 4.635 30 40 KJEB CCOC(=O)[C@@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccc(OC(C)=O)cc2)[C@@H]1c1ccc(OC)cc1 101085028 YFLGISCGAMLWBH-PBLVZDHJSA-N 536.584 4.944 30 40 KJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(Cl)c3)[C@H]2c2cccc(F)c2)nc1C 102523720 LBMORPBRBXLCDR-SELCWUDQSA-N 516.934 4.666 30 40 KJEB CCOc1ccccc1/N=C1/S[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)N1Cc1ccccn1 102961549 AVVOKAXISJDFGM-ZAROTGLESA-N 505.556 4.549 30 40 KJEB C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OC)cc1)C(C(=O)OCC)=C(c1ccccc1)N=2 103863351 MKBRNEPUWGQYRU-UOOXJCEYSA-N 552.652 4.509 30 40 KJEB O=C(OCC(Cl)(Cl)Cl)N1[C@H]2C=C[C@H](N1C(=O)OCC(Cl)(Cl)Cl)[C@]13CCC[C@@]21O3 104075287 OTNXCEZAJIBNHE-RBJBARPLSA-N 515.004 4.531 30 40 KJEB CCCC[C@H](NC(=O)[C@@H](C)NC(=O)CON=C1C=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 253533763 QUDYJUDXMKCRBJ-HGTDOBSBSA-N 571.759 4.791 30 40 KJEB biogenic C#CCOc1c(I)cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1OCC 408853086 PPRJPKRWUCLDAV-UKTHLTGXSA-N 601.249 4.840 30 40 KJEB Fc1ccccc1COc1c(I)cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)cc1I 409090355 MNGGVOBXTRIWHA-IPBVOBEMSA-N 677.231 4.826 30 40 KJEB C#CCOc1c(I)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409285571 XPZVVIRAKYPQGX-UHFFFAOYSA-N 594.247 4.964 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@@H](C)C(=O)O)c(Br)c1 409297359 WHZXCKBPHSHMRQ-JTQLQIEISA-N 557.626 4.871 30 40 KJEB C[C@@H](Oc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O)C(=O)O 409306414 PCHULPNWIVKXEU-CQSZACIVSA-N 526.427 4.725 30 40 KJEB O=C(/C=C/c1ccc(Cl)cc1)Oc1ccc(Br)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409407839 IJXGHDRFAPZAHQ-DEABQXAKSA-N 525.786 4.862 30 40 KJEB C=CCc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(=O)N1CCOCC1 1531142601 GRDCGPQVXDUTQO-CAQPMQTCSA-N 611.537 4.704 30 40 KJEB COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1OC 8440112 IWYVGFIQOUCMCP-QFIPXVFZSA-N 532.387 4.690 30 40 KJEB O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccc(Br)cc1)c1ccc2c(c1)OCCO2 9463128 PELQIGWSKBQWFD-QHCPKHFHSA-N 506.352 4.999 30 40 KJEB CCOc1ccccc1/N=C1\S[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)N1Cc1ccccn1 15913037 AVVOKAXISJDFGM-AOKXBXCXSA-N 505.556 4.549 30 40 KJEB CS(=O)(=O)/N=C(\O)Nc1ccc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)cc1 97995791 JKVGKTWFQFLTEN-UHFFFAOYSA-N 527.411 4.666 30 40 KJEB CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(C)C)cc1OCC 102878069 PANRTMOTATWIRB-LODGOHBISA-N 536.669 4.961 30 40 KJEB CCOc1cc(/C=C2\SC(=Nc3ccc(OC)cc3)NC2=O)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 408765435 POZITEFMKQXEGF-HAHDFKILSA-N 555.590 4.661 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCc2ccccc2C#N)c(OCC)c1 408959070 YEYMRTAZAANHLM-NWXABMEUSA-N 722.593 4.819 30 40 KJEB C=CCOc1c(I)cc(/C=C2\SC(NC(=O)CCC)=C(C(=O)OCC)C2=O)cc1OCC 409076292 AJCFZZNCANRASR-LGMDPLHJSA-N 571.433 4.603 30 40 KJEB CCOc1cc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc(Br)c1OCC(=O)O 409229707 TZEKCDIMZMSHAS-VTNZUCANSA-N 535.416 4.944 30 40 KJEB C#CCOc1c(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)cc(Br)cc1OC 409270158 GDSRIQCBIPILPL-RGVLZGJSSA-N 529.412 4.762 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCc1ccc(C(=O)O)cc1 409277767 BZRDCUFUFXFMLL-UHFFFAOYSA-N 536.382 4.889 30 40 KJEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)Nc1ccccc1F 409285980 YHWRFGSDIITVEN-UHFFFAOYSA-N 553.388 4.905 30 40 KJEB COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(Br)c1OCC(=O)N1CCOCC1 409297320 KGCKHGBVHPFOMS-UHFFFAOYSA-N 645.432 4.973 30 40 KJEB COc1cc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc(Br)c1OCc1ccc(C)cc1 409333944 GFSMSBUWYLGPPS-DHRITJCHSA-N 548.415 4.874 30 40 KJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Br)c(OCc2ccccc2)c(Br)c1 409406407 QMWBXNSASDMPEV-CPLUKWAASA-N 530.216 4.932 30 40 KJEB Cc1cccc(C(=O)Oc2c(Br)cc(Br)cc2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 409406829 DAKBHCFYZOLQSN-WZBLMQSHSA-N 558.226 4.880 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(O[C@@H](C)C(=O)OC)c(OC)c1 1531131344 KIGCYOUNQCBPFL-UQJRAWQTSA-N 628.261 4.547 30 40 KJEB COc1ccc2occ([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C/c3ccc4c(c3)OCCO4)C5=O)c(=O)c2c1 1547138105 HZQGZPBYSDBUBH-CVHZQBDDSA-N 524.481 4.630 30 40 KJEB Cc1nc(N/C(O)=N/S(=O)(=O)c2ccccc2Cl)nc(O)c1Oc1ccc(Cl)cc1Cl 8965064 XJTJSTQOYJCRCA-UHFFFAOYSA-N 503.751 4.958 30 40 KJEB CCOc1cc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCN(C)C)ccc1O 20232214 IUELNAXVAHFMBQ-MUUNZHRXSA-N 530.621 4.818 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc([N+](=O)[O-])cc4)[C@@H]3c3ccc(O)cc3)c2c1 35165398 ASHGAZZWBOXEPM-VWLOTQADSA-N 513.506 4.611 30 40 KJEB COc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)c(OC)c1 59091368 BMNQJIOJSFIETB-HHHXNRCGSA-N 557.559 4.923 30 40 KJEB C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C2=C(N=3)c3ccccc3CC2)cc1 59513085 SJIFXJRYERLASR-RYOBIWAXSA-N 509.030 4.984 30 40 KJEB COC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccs1 100171974 ILTMJBHKAOVYKG-XRODADMRSA-N 544.629 4.504 30 40 KJEB Cc1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2-c2ccccc2)cc1C 101145418 LOJKHGYTVCTFFO-KAJJFZIQSA-N 520.441 4.964 30 40 KJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Br)c2)cc1C 102531625 KXKPFLVJYGCDGJ-AYWGPLOBSA-N 515.448 4.920 30 40 KJEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)c1 102564445 AUFJWJQMANGWKS-NKHPTUSLSA-N 501.583 4.507 30 40 KJEB O=C1C(=O)N(c2ccc3n[nH]c(C(=O)O)c3c2)[C@H](c2cc(Br)cs2)/C1=C(\O)c1ccccc1 102762834 JKVQCIJCSZQEOW-WENBPLFZSA-N 524.352 4.711 30 40 KJEB C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)ccc1Cl 103026432 SCIXJVDFPWVMIN-UHFFFAOYSA-N 545.013 4.777 30 40 KJEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)c1 103084227 UORRLHSIIKPEQD-SFHVURJKSA-N 556.040 4.864 30 40 KJEB C/N=C(/c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(=N\C)N(C)C)cc3)cc2Cl)cc1)N(C)C 104388220 SXDQWVMNPDKYIM-BENVAKDZSA-N 519.049 4.721 30 40 KJEB C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)cc1)S(C)(=O)=O 109252008 BVSRSNUHGBGZOI-UHFFFAOYSA-N 535.647 4.845 30 40 KJEB N#Cc1c(N2C(=O)C[C@@H](Sc3ccc(NC(=O)CCC(=O)O)cc3)C2=O)sc2c1CCc1ccccc1-2 113563821 SNGFONLXENMJIA-OAQYLSRUSA-N 531.615 4.613 30 40 KJEB C=CC(=O)OCCNS(=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 205665643 XCBBWRDLYSFQAA-UHFFFAOYSA-N 597.243 4.602 30 40 KJEB CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(I)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 408846094 XKLVCLJSFCULAR-JKALPCAWSA-N 703.864 4.510 30 40 KJEB C#CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccc(OCCCC)cc3)C2=O)cc1OCC 408893391 AAKUDWFCUQHRKU-ZHZULCJRSA-N 588.398 4.547 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCc2ccccc2C#N)c(OCC)c1 408948494 KLWYPXAPCQFQSA-DPHROHOHSA-N 678.142 4.710 30 40 KJEB C=CCOc1c(I)cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OC 409169181 VGGXPSNBLFOSEY-ODLFYWEKSA-N 532.359 4.973 30 40 KJEB C[C@H](Oc1c(Cl)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-])C(=O)O 409295537 DWBZRTPGFMPKMR-NSHDSACASA-N 551.781 4.752 30 40 KJEB COC(=O)COc1ccc(-n2c(C)cc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)c2C)cc1 409403433 LVLQUMAGVADYNL-UHFFFAOYSA-N 506.562 4.905 30 40 KJEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@H]1c1ccc(OC(=O)c2ccco2)cc1 1896040 CEJWQHMMEWDOAU-GJFKPFFXSA-N 579.005 4.569 30 40 KJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 8383618 JFGRRWWYMSWMCK-SSEXGKCCSA-N 572.658 4.966 30 40 KJEB COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(CCc3ccccc3)/C(=N/c3ccc(F)cc3)S2)cc1 9216485 GOTRCGUECHXQTQ-JVEWKGNHSA-N 505.571 4.815 30 40 KJEB COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)c(Br)c(Br)c1O 59105819 QYLGBKXEIMVOPB-KPKJPENVSA-N 502.159 4.957 30 40 KJEB CC(C)CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)c1 97952939 BTKASXWXXZBCMY-PZGXJGMVSA-N 548.680 4.736 30 40 KJEB CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)ccc1OCc1ccccc1 97954000 UMSCAJDIHCWJOH-MUUNZHRXSA-N 545.588 4.660 30 40 KJEB CCOC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3)C2)[C@@H]1c1cccnc1 100161073 PJPLXPMSFFGWMV-OUIFVKKZSA-N 555.606 4.748 30 40 KJEB O=C(C[C@@H]1S/C(=N/S(=O)(=O)c2ccc(Cl)cc2)N(c2ccccc2)C1=O)Nc1ccc(F)cc1 100975673 UUJIAWLCIMHHPY-LGADCTONSA-N 517.991 4.701 30 40 KJEB N#C/C(C(=O)NCc1ccco1)=c1/s/c(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)c(=O)n1-c1ccccc1 100988744 GQAIFDVZEYVSTE-HUURIUIHSA-N 562.434 4.878 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)c3cc(Br)ccc3O)=C(O)C(=O)N2CCCN(CC)CC)cc1 100992288 FOAREGBHYHPXOL-HSZRJFAPSA-N 531.447 4.864 30 40 KJEB COc1ccc(CCn2cnc3c(c2=N)[C@@H](c2ccc(OC)c(OC)c2)C2=C(CC(C)(C)CC2=O)O3)cc1OC 101116733 XSNBAPYXGDZOHP-SANMLTNESA-N 545.636 4.807 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OCC 409286265 ZRHOWRXWKHFDPQ-CYBMUJFWSA-N 581.261 4.841 30 40 KJEB CC(C)OC(=O)COc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409302535 GIBWNNLFFMUUMY-UHFFFAOYSA-N 526.505 4.931 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC(C)C)c([N+](=O)[O-])c1 409317407 PRCRZWIXXLUTDS-HNNXBMFYSA-N 545.390 4.793 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC(=O)OC(C)C 409319909 NNRSPTMKCBYSQB-MRXNPFEDSA-N 530.419 4.894 30 40 KJEB CCOC(=O)[C@@H](C)Oc1cc(N(C)C)ccc1C=Nn1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 409327207 RHHVAEPUZGWHPO-IAGOWNOFSA-N 543.462 4.951 30 40 KJEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCc1ccc(Cl)cc1Cl 409345694 NAMZWPNWQJNESO-UHFFFAOYSA-N 500.338 4.887 30 40 KJEB NC(=S)N/N=C/c1cc(Br)c(OCc2ccc(Br)cc2)c(Br)c1 409383887 NKAAEXTUUFEALN-IFRROFPPSA-N 522.060 4.720 30 40 KJEB C#CCOc1c(OCC)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531186223 BPNKAIQXCDVSRV-WGARJPEWSA-N 527.375 4.658 30 40 KJEB CC(C)OC(=O)COc1cc(N(C)C)ccc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531197284 RVLWVSWYGHCKNV-MUXKCCDJSA-N 543.462 4.735 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)C(=O)OC)c(OC)c1 1531304771 ZTKZMBYBRRAENA-WPSVBWTFSA-N 516.392 4.504 30 40 KJEB COC(=O)[C@@H](C)Oc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1OC 1531382855 PQCFEBZKMGXJFA-NEZLHVBRSA-N 536.382 4.657 30 40 KJEB O=C(NCc1ccccc1)c1ccccc1N/N=C1/C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1c1ccccc1 8925908 JSBZAMSUHRSUQU-QVAGMWBUSA-N 518.533 4.744 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 33390489 XBEXABJIOMIBTK-MRXNPFEDSA-N 500.024 4.656 30 40 KJEB COc1ccc(CCNC(=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 70705397 PXWJXRKZSOAIFC-YYSRTXTISA-N 579.734 4.509 30 40 KJEB biogenic C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 95891998 AYUCVPRHKAWELN-AREMUKBSSA-N 501.583 4.904 30 40 KJEB COC[C@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 97951924 IPNCWLSQWJYYSH-OZXSUGGESA-N 535.648 4.727 30 40 KJEB COc1ccc(NC(=O)C[C@@H]2S/C(=N/S(=O)(=O)c3ccc(Cl)cc3)N(C3CCCCC3)C2=O)cc1 101042496 JBUFKVWYOZPNQF-BPMVYWJCSA-N 536.075 4.699 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccc(OCC)c5ccccc45)c(=O)n32)cc1 106649855 HLCRQRMFDSSSSN-ACJNQYEBSA-N 554.668 4.915 30 40 KJEB CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(Br)c(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 163721066 NTFGWULHGKCUTI-SQWSFHKJSA-N 656.864 4.668 30 40 KJEB COc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 408752757 GPTBPIQGSFYSMR-HMAPJEAMSA-N 525.564 4.571 30 40 KJEB C=CCOc1c(I)cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OC 408898649 QTHKCXJLJIYQAI-UHFFFAOYSA-N 519.379 4.908 30 40 KJEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)c(OCC(=O)O)c(OCC)c3)S2)cc1 408955352 WYJMEDUTNJJURZ-WOJGMQOQSA-N 521.389 4.602 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc1[N+](=O)[O-] 409037496 SPEJFQYEJYCSNF-YHYXMXQVSA-N 530.203 4.871 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)cc1OC 409273840 LXHSBIASESDZHK-SXGWCWSVSA-N 555.328 4.562 30 40 KJEB Cc1c(/N=C/c2ccc(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)cc2)c(=O)n(-c2ccccc2)n1C 823233 UBJZQAZIHPDEKB-GKTLAHRSSA-N 504.594 4.783 30 40 KJEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)cc1OC 6137138 YBLFORUQYMAJIT-AREMUKBSSA-N 506.599 4.964 30 40 KJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@H]1c1cccc(Br)c1 9007851 RYXBTPZDMJWJHL-COUQNMRISA-N 525.447 4.559 30 40 KJEB COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)c1C 9374507 BLGPVMBUWRCAJI-DEOSSOPVSA-N 501.583 4.889 30 40 KJEB COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc(Br)c1O 53340259 UHBSXXZGYMACJP-XMMPIXPASA-N 566.404 4.756 30 40 KJEB C[C@H]1CCC2=C(C1)[C@@H](C#N)[C@@H](N1C(=O)[C@H]3[C@H](C1=O)[C@@H]1[C@H]4C=C[C@@H]([C@@H]5C(=O)N([C@@H]6SC7=C(C[C@@H](C)CC7)[C@@H]6C#N)C(=O)[C@@H]54)[C@@H]31)S2 102135658 DDCSIHFTXGZHAT-IRQCUJSLSA-N 626.804 4.824 30 40 KJEB COc1cc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc(OC)c1OC 102512998 ZYYLQBZQCPKUPG-MRJHHRETSA-N 524.526 4.989 30 40 KJEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@@H]1c1cccc(Br)c1 102517322 HQVKHBXRSVJERE-WOOAAIBNSA-N 522.237 4.585 30 40 KJEB COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1OC 102592962 HWGDULCSNVYSQS-RUZDIDTESA-N 621.649 4.993 30 40 KJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OC 102860684 SRVUSSNAAWNVHN-NHFXJNLRSA-N 542.997 4.925 30 40 KJEB O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1 103552649 OFAQWAKBQTWRLJ-KEVKATSASA-N 571.402 4.966 30 40 KJEB C=CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1Br 103849037 PGWHXOQLXYNPLX-ZSOIEALJSA-N 524.140 4.582 30 40 KJEB CC[C@H](C)[C@@H](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 252693505 DLEAMLICSMSRRZ-GMFNRYIMSA-N 501.664 4.826 30 40 KJEB CCOc1cc(/C=C2/S/C(=N\c3cc(C)ccc3C)N(CC)C2=O)cc(I)c1OCC(N)=O 408907669 OOWFLMYAFDDFCE-HWULDFNASA-N 579.460 4.795 30 40 KJEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OCC 408925400 KEADAPVNRKUQEI-CVXGXVHTSA-N 584.097 4.938 30 40 KJEB CC/N=C1/S/C(=C/c2cc(Br)c(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C(=O)N1CC 408931868 RHEUWXFFRIJLSD-SMDKXQNSSA-N 536.423 4.926 30 40 KJEB C=CCc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 409014965 QZXJMWTUQWRIBA-CAUNFOBBSA-N 526.567 4.899 30 40 KJEB CCN1C(=O)/C(=C\c2cc(Br)ccc2OCC(=O)OC)S/C1=N/c1ccc(OC)cc1 409242582 OWGWFGSBGUCUMD-DBPHPPTCSA-N 505.390 4.633 30 40 KJEB CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1 409321487 GSFXYZVAFPAATA-HZPDHXFCSA-N 500.393 4.885 30 40 KJEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCc1ccc(Cl)cc1 409407885 VVZOZHKGVZPBLQ-SNHGZMDHSA-N 562.791 4.673 30 40 KJEB CC(=O)Oc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 717686 HKBLEGXWTKSSFK-JDRJUVJTSA-N 507.608 4.757 30 40 KJEB C#CCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)Nc3ccc(F)cc3)c(OCC)c2)C1=O 979977 PKPWNBZTDWEBQJ-XDHOZWIPSA-N 580.375 4.516 30 40 KJEB Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccc(C(C)(C)C)cc4)n(CCCOC(C)C)c3nc12 9281743 UFUKMFBXHCEILX-MHTZHOPKSA-N 511.626 4.683 30 40 KJEB CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(CC)CC)c1 20324580 UYTYZALAHPQKLT-MHZLTWQESA-N 522.642 4.947 30 40 KJEB COc1ccc(NC(=O)/C(=N/Nc2cccc(S(=O)(=O)Nc3ccc(SC(F)F)cc3)c2)C(C)=O)cc1 66128992 XKJGQWHILBFFSC-QUPMIFSKSA-N 548.593 4.806 30 40 KJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1Cl 95483801 NDZVGBWUYUMDJJ-QFIPXVFZSA-N 510.934 4.512 30 40 KJEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 97946184 LPGANLUIQOSREO-PLNPHXOGSA-N 618.715 4.834 30 40 KJEB Cc1ccc(/N=C2/C(=O)N(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)c3ccccc32)cc1Br 100075267 JPHQBRQCOQLFCI-KDJFERLWSA-N 547.453 4.729 30 40 KJEB C#CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cc1OC 101912051 WTDQXXXMYYBOOV-CIAFOILYSA-N 545.411 4.543 30 40 KJEB COc1ccc([C@H]([C@H](O)C(=O)/C=C2/N(C)c3ccccc3C2(C)C)N2CCN(c3ccccc3F)CC2)cc1 102922995 BFQGCOAYZZVPBB-PNOBCQDZSA-N 529.656 4.939 30 40 KJEB COc1ccc(N2C(=O)[C@H]3[C@@H]4C=C(C(=O)c5ccccc5)C=CN4[C@H](C(=O)c4ccc(OC)c(Br)c4)[C@@H]3C2=O)cc1 103562665 PSZJESILQDUURU-WOHWVRMTSA-N 613.464 4.844 30 40 KJEB CCOc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc(I)c1OCC(=O)O 408755610 WASDDQQZRFSTOI-WQRHYEAKSA-N 552.390 4.607 30 40 KJEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)c(Br)cc1OCC(=O)Nc1ccc(C)cc1 408930426 WXYJANDWXJNBOY-VFOYPBJLSA-N 518.433 4.706 30 40 KJEB CN1C(=O)/C(=C/c2cc(Br)c(I)o2)SC1=Nc1ccc(N2CCOCC2)cc1 408951629 JHVILXJDXZAQRZ-JTKJEDPUSA-N 574.238 4.717 30 40 KJEB C=CCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O 409084326 CPFVJVUNGZQAIB-LDADJPATSA-N 503.374 4.698 30 40 KJEB COc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OCc1cccc(C(=O)O)c1 409282188 GIJQSIDSJKKPKW-UHFFFAOYSA-N 522.355 4.635 30 40 KJEB C=CCc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(N)=O 409327171 QMXYOEFIODCYSB-MRXNPFEDSA-N 541.446 4.546 30 40 KJEB N#Cc1ccccc1COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 852800 VVOCDBYOECBYEN-XKZIYDEJSA-N 502.324 4.566 30 40 KJEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(Cc5ccc(OC)c(OC)c5)nc4c32)cc1 2401138 KCINWFRAXNZHLJ-VWLOTQADSA-N 526.593 4.908 30 40 KJEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc2c(cc1Br)OCO2 6137197 OWQYXCBAJWFBDW-HSZRJFAPSA-N 511.372 4.793 30 40 KJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cc1 8858441 QPAMNQJWXDLHDH-HHHXNRCGSA-N 506.643 4.899 30 40 KJEB C=CCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)NC3=NN=C(c4ccc(C)cc4)CS3)nc21 9409363 BKJJDMPBDMOHAS-NRFANRHFSA-N 515.668 4.968 30 40 KJEB COc1ccc(CCN2C(=O)[C@H](CC(=O)Nc3ccccc3OC)S/C2=N\c2ccc(OC)cc2)cc1 12621761 MZKGWQBNFWFENN-WEBDSESRSA-N 519.623 4.915 30 40 KJEB COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2Cc2ccc(F)cc2)cc1 18116902 UMJYTQAFYQLMLK-DSWYMIRZSA-N 507.543 4.693 30 40 KJEB C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(OC(=O)COc2ccccc2F)cc1 26964000 HFFFJDPZMFCJTG-UHFFFAOYSA-N 521.541 4.503 30 40 KJEB FC(F)(F)C(F)(F)C(F)(F)O[C@](F)(C(F)(F)F)C(F)(F)O[C@](F)(C1=NCCN1)C(F)(F)F 97949760 NXKVBHDKZACZKV-INEUFUBQSA-N 520.139 4.861 30 40 KJEB COc1ccc(/C=N/Nc2nc3nonc3nc2Nc2ccc(I)cc2)cc1Br 97966088 VWDHPTDFMCDSSW-ZVBGSRNCSA-N 566.157 4.578 30 40 KJEB CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1OC 97967574 FSTISSKBGDQICF-MUUNZHRXSA-N 561.635 4.901 30 40 KJEB CN1/C(=C\C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)C(C)(C)c2ccccc21 97979758 YKGCRXMFEOVHOZ-ULJHMMPZSA-N 538.695 4.884 30 40 KJEB CCOC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3)C2)[C@@H]1c1cccnc1 100161076 PJPLXPMSFFGWMV-QGUKFAFCSA-N 555.606 4.748 30 40 KJEB C/C(=N\Nc1ncc(C(F)(F)F)cc1Cl)C1=NO[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12 100915462 FIOUDEJZGDTXFP-KJZNREQVSA-N 519.789 4.505 30 40 KJEB COc1ccc(NC(=O)C2=C(Nc3ccc(F)cc3)S[C@@H](C(=O)Nc3cccc(C#N)c3)C2=N)cc1OC 102931784 LFKJIDPIMLPAQK-XMMPIXPASA-N 531.569 4.751 30 40 KJEB COc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc(Br)c1OCc1ccccc1C#N 408918294 IQICTZDIIITZFW-JMIUGGIZSA-N 566.408 4.879 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OCC 408981792 BXWQUWHNZFIIRK-UOFRAYPZSA-N 596.705 4.908 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409032344 CUYPNHNIXGGNJR-CFPUELQSSA-N 776.662 4.971 30 40 KJEB CCN1C(=O)/C(=C/c2cccn2-c2cccc(C(=O)O)c2)SC1=Nc1ccc(N2CCOCC2)cc1 409107595 SAJRLUPMGXTYHP-QFQBBHSUSA-N 502.596 4.636 30 40 KJEB N#Cc1ccccc1COc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1Br 409130754 NCWJPKVXJATCDY-FRKPEAEDSA-N 507.749 4.674 30 40 KJEB CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)N1CCOCC1 409296518 IBOWVVPYIRPQJS-UHFFFAOYSA-N 617.058 4.990 30 40 KJEB Cc1ccc(NC(=O)COc2ccc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)cc2[N+](=O)[O-])cc1 409297646 UOCYEQIFDLJPQL-UHFFFAOYSA-N 550.369 4.584 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(O[C@H](C)C(=O)O)c([N+](=O)[O-])c1 409312466 LRZYVFAGYUJPIY-CQSZACIVSA-N 561.389 4.543 30 40 KJEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc4c3[C@@H](c3ccccc3OCC(=O)O)CC(=O)O4)C1=O)cn2C 1082733093 XREIMSHUKQDJPI-ZPBGBCLFSA-N 525.513 4.708 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(N)=O)c(Cl)c1 1531297233 RCOKQWMFTKQNCR-DFZVVERJSA-N 526.218 4.726 30 40 KJEB N#Cc1ccc(/C=N/N=C(\O)c2cc(NS(=O)(=O)c3cccs3)cc(NS(=O)(=O)c3cccs3)c2)cc1 8576293 NTKULQNMZNPGQF-MFKUBSTISA-N 571.687 4.622 30 40 KJEB COc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2c(C)nn(-c3ccccc3)c2N2CCCC2)c([N+](=O)[O-])c1 8686804 ODHSVNRBECEHHV-VUTHCHCSSA-N 575.651 4.945 30 40 KJEB COC(=O)[C@@]1(C#N)[C@@H](c2ccc(OC)cc2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@@H]21 9313415 HOGUAOHMZSOHRS-DAMQTCOWSA-N 509.518 4.537 30 40 KJEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccncc3)cc2)c1 9464182 IKKWAQHFGJWOOK-MHZLTWQESA-N 508.578 4.834 30 40 KJEB COc1ccc([C@@H]2C(C(C)=O)=C(Nc3ccc(Br)cc3)C[C@](C)(O)[C@@H]2C(C)=O)cc1OC 15218886 SAZZPPPVSSVQOI-SDHSZQHLSA-N 502.405 4.865 30 40 KJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OCc3ccccc3)c(OC)c2)cc1F 98046409 BEUIGHUMRYSMCZ-NDEPHWFRSA-N 548.611 4.952 30 40 KJEB CCCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N\c1c(C)n(C)n(-c2ccccc2)c1=O 102921088 JCJPKPCNDGWYBW-QSPIDWHTSA-N 512.035 4.508 30 40 KJEB COC(=O)C(C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(OC)c(OC)c1)=C1Nc2ccccc2N1 103133763 VZTXJPPDVOPGFD-UHFFFAOYSA-N 543.605 4.535 30 40 KJEB C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 108042854 LAFUCWBMSVJJRK-HXUWFJFHSA-N 507.660 4.549 30 40 KJEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3n(c2=O)[C@H](c2ccc(C(=O)OC)cc2)C(C(=O)OC)=C(C)N=3)cc1C 254404793 YILFBAOKWHBHRB-MGBGTMOVSA-N 660.752 4.921 30 40 KJEB C#CCOc1c(I)cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1I 408788965 NKJGAAJYYWQLJE-IBGZPJMESA-N 637.211 4.649 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCc2ccccc2)c(OCC)c1 408950731 MNATVAIVHSSZBS-XKZGXNJQSA-N 697.583 4.947 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCc2ccc3c(c2)OCO3)c(OCC)c1 408951961 NQARHQLEHNZDMX-QNIXPLDZSA-N 741.592 4.676 30 40 KJEB C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OCC 409038664 PZGFGXZFTAIVJD-KZVLXBEFSA-N 583.504 4.524 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)cc1OC 409052333 RXHDZNBGYWVBMX-UYRXBGFRSA-N 506.349 4.724 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCCC)c2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409350169 UCZRXZJXXLNBTO-KRWDZBQOSA-N 542.061 4.906 30 40 KJEB C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OCC)c1OCC(=O)Nc1ccc(Cl)cc1 409402901 GRCIYZRKHAZTHL-QSCAOHDJSA-N 534.012 4.626 30 40 KJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)c(Cl)c2)c(C)c1 8893591 MHOLQNDDYHTWHH-HSZRJFAPSA-N 519.425 4.611 30 40 KJEB O=C(C[C@H]1S/C(=N/S(=O)(=O)c2ccc(Cl)cc2)N(C2CCCCC2)C1=O)Nc1ccccc1 16675855 KNHKRFADZNETAD-UAPGPWSHSA-N 506.049 4.690 30 40 KJEB 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 97967448 AWASQZDEZOGXRG-JLCFBVMHSA-N 562.600 4.521 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc1OCC 98048025 DVIDRUJNNHRISA-OYLFLEFRSA-N 533.606 4.916 30 40 KJEB C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1)S(C)(=O)=O 408546468 DUNWCYRWPOOTFG-UHFFFAOYSA-N 534.059 4.654 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@@H]1c1ccccc1OCC 408738506 LBUWOCWCVKJJNJ-UNDLXJOSSA-N 579.678 4.648 30 40 KJEB C=CCc1cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc(OC)c1OCc1ccccc1F 408944896 GZICQUGBWSQLAQ-SCYVRRQNSA-N 662.715 4.662 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCc2cccc(F)c2)c(OC)c1 408955385 QJRNYTPYFZLKSX-DEESYGRUSA-N 701.546 4.696 30 40 KJEB C#CCOc1c(I)cc(I)cc1/C=N/NC(F)(F)C(F)(F)C(F)(F)F 409037409 CFZVZVRUKZWGSJ-TXNBCWFRSA-N 594.006 4.622 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccc(C#N)cc4)c4ccccc34)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409045438 PNPKGTFTMXVEGQ-QXMHJZDTSA-N 690.778 4.623 30 40 KJEB CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 409304957 UGPFCVDVZVPABX-JKSUJKDBSA-N 530.419 4.894 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)N2CCOCC2)c(Cl)c1 409319632 JMIRHEYTUVMGTP-UHFFFAOYSA-N 596.309 4.928 30 40 KJEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccc(I)cc2)c2ccccc12 409368811 NXBMTMAVNKXVNP-CSPTYYGKSA-N 547.396 4.681 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCC(=O)Nc2nc(C)cs2)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C 1547208917 HWRGTSBTURCEAB-PRMKVODRSA-N 684.123 4.515 30 40 KJEB biogenic CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(C(C)C)cc1 9301990 JPNACNSONQMFGC-QKJBWNOYSA-N 509.647 4.695 30 40 KJEB COC(=O)C(C(=O)CSc1nnc(-c2ccccc2OC)n1-c1ccccc1)=C1Nc2ccccc2N1 13057622 YXYAFSJPUVXLOC-UHFFFAOYSA-N 513.579 4.526 30 40 KJEB COc1cc(/C=C2\C(=O)N(c3ccc(Cl)cc3)N=C2C)cc(I)c1OCC#N 13914965 PTKRAHHYFCAPJS-SXGWCWSVSA-N 507.715 4.662 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(CC)CC)cc1OCC 20391149 VLXPXJVDEYCMSP-XHCCPWGMSA-N 522.642 4.728 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 33374750 RBSXXIOXUALOQF-QGZVFWFLSA-N 514.051 4.585 30 40 KJEB C=CCn1c(Cc2nnc(SCC(=O)c3ccccc3)n2CC=C)nnc1SCC(=O)c1ccccc1 97951491 GRICNDFVZPZZQT-UHFFFAOYSA-N 530.679 4.782 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@H]2c2ccc(O)c(OCC)c2)nc1C 97966954 ZADPLSUQAOVQJG-HSZRJFAPSA-N 564.616 4.999 30 40 KJEB CN(C)S(=O)(=O)c1cccc(/N=C2/S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2CCC2=CCCCC2)c1 97981963 NNRDGXQEJWCZDU-ROBQPBDMSA-N 540.711 4.788 30 40 KJEB COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)ccc1OCc1ccccc1 102592853 NYIYQMFJOCCTDQ-CZNAVJSXSA-N 571.611 4.832 30 40 KJEB CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(CC)CC)cc1OC 102870575 MRZGYKUYEFAJBX-TXTDGAROSA-N 552.668 4.799 30 40 KJEB C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 109309340 MDZNKWADGMWBFS-UXBLZVDNSA-N 562.479 4.849 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(C)cc3)c(I)c2)C(=O)NC1=S 408901723 AYTHSYFGSOUBQB-CXUHLZMHSA-N 597.272 4.754 30 40 KJEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(I)c1OCc1ccc(C(=O)O)cc1 408908021 AJQFOSGNKRSMDR-MSXFZWOLSA-N 547.305 4.931 30 40 KJEB C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1I 409095768 ITNRTZPPZWXLLB-ZMIGGIFCSA-N 769.443 4.886 30 40 KJEB C[C@@H](Oc1c(Br)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-])C(=O)O 409278571 DRVTZXGRNZREBC-CQSZACIVSA-N 543.374 4.849 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)Nc2ccccc2C)c(OC)c1 409278745 FSZMTTZUJHCNPI-UHFFFAOYSA-N 549.425 4.938 30 40 KJEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(=O)OC(C)C 409283624 JSWRJZVQBZFSQU-UHFFFAOYSA-N 581.261 4.841 30 40 KJEB C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1c(C)cc(I)cc1C 409362711 SKVWKNGINNKVOB-UHFFFAOYSA-N 534.423 4.995 30 40 KJEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc(I)cc1C 409366328 ZWZGHLCGMGZHGN-UHFFFAOYSA-N 550.422 4.696 30 40 KJEB C=CCc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1/C=C1/C(=N)N2N=C(C(F)(F)F)SC2=NC1=O 1875179 SIMMSWNPUHHSHL-OZGJTJQNSA-N 545.499 4.963 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 18021277 VGLQJZAAWGCOGX-JOCHJYFZSA-N 510.388 4.713 30 40 KJEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1OC 24146945 VIPZOVSGUNJTGH-PPHZAIPVSA-N 522.642 4.728 30 40 KJEB CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2Cc2ccccc2)cc1 97960326 BZUWQQYYDBEOEK-PYPJAORVSA-N 531.590 4.722 30 40 KJEB 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COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC 408952797 VWPYNWQZEFNADH-FCVOFCDTSA-N 616.095 4.529 30 40 KJEB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)ccc1OCc1ccccc1C#N 409198753 DYABQZZYZNKAJJ-MZJWZYIUSA-N 571.611 4.982 30 40 KJEB CCOC(=O)[C@@H](C)n1c(C)c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c2ccccc21 409290648 MSQFJBDEBPJIFX-MRXNPFEDSA-N 509.404 4.991 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@H](C)C(=O)O)c(OC)c1 409309226 DDKOLNJBMXQDGP-CYBMUJFWSA-N 536.810 4.898 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(OCC(=O)OC)cc2)c1C 409327354 SNKAZUSETFBCBE-UHFFFAOYSA-N 551.441 4.953 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@@H]1c1ccc(SC)cc1 8399698 XSCIGICQHOPSBM-KMBIYUNPSA-N 541.654 4.652 30 40 KJEB CCOc1cc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O 15276519 JXWJBPDULVOJNO-GNBJCERTSA-N 509.624 4.936 30 40 KJEB 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C#CCOc1c(/C=C2/SC(=S)N(c3ccc(N(C)C)cc3)C2=O)cc(Br)cc1OC 409330712 LJJWOUUEQOJKIB-XDHOZWIPSA-N 503.443 4.942 30 40 KJEB O=C(COc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br)Nc1ccccc1F 409360654 BRXWWCHFSDKXEA-UHFFFAOYSA-N 590.203 4.666 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)C(=O)OCC)c(Cl)c1 1531242701 STYTWAQFOKFRFT-WOLHVBPDSA-N 520.811 4.978 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1O[C@H](C)C(=O)OC 1531303387 GVCAQJTWUHRVMK-RAJWWHQXSA-N 516.392 4.504 30 40 KJEB CCOc1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1O[C@@H](C)C(=O)OC 1531311945 JHBJDGDAMSUDFV-UFGRHXGHSA-N 530.419 4.894 30 40 KJEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)[nH]c(=O)c1[C@H]2c1ccc2c(c1[N+](=O)[O-])OCO2 6143597 JJPKMUZIUUPJNN-IBGZPJMESA-N 532.578 4.900 30 40 KJEB N#Cc1ccc(N2Cc3ccccc3/C2=N\C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1 12649234 HNMFPNHDZPJJDK-XLVZBRSZSA-N 504.999 4.603 30 40 KJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC 97953117 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C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc(OC)c1OCc1ccc2c(c1)OCO2 408988552 IJCQZSCTJQXTFU-OYKKKHCWSA-N 540.572 4.960 30 40 KJEB CCOc1cc(/C=N/NC(N)=S)cc(I)c1OCc1ccc(Cl)c(Cl)c1 409088086 FBSBGZXXIYJHLD-GZIVZEMBSA-N 524.211 4.743 30 40 KJEB CCN1C(=O)/C(=C\c2ccc(OC)c(Br)c2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409158398 RDGSWBQRZTWIEC-QPVYCHHJSA-N 530.444 4.554 30 40 KJEB COC(=O)[C@@H](C)Oc1c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409301939 CDPHQUCCNPSIDJ-OAHLLOKOSA-N 540.454 4.813 30 40 KJEB CCOC(=O)[C@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O 409312063 JFXPAYFFVZQMJU-GJZGRUSLSA-N 545.390 4.793 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(Br)cc3C(=O)O)C[C@H]1C)C2=O 604404512 IBRUHMSNKAZKFS-WYVULQQZSA-N 536.762 4.737 30 40 KJEB biogenic COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(OC)c(OC)c3)[C@H]2c2cccc(OC)c2)cc1 1413313 KSWAAEVBQOUIJY-SANMLTNESA-N 503.551 4.542 30 40 KJEB COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c(OC)c1 33586814 VAEQFSUPUZPADS-SANMLTNESA-N 521.541 4.681 30 40 KJEB CCOC(=O)[C@@](O)(c1ccc(NC(=O)N[C@@](C(=O)OCC)(c2ccc(F)cc2)C(F)(F)F)c(C)c1)C(F)(F)F 98042942 RDSSXVKZBLGSJA-YADHBBJMSA-N 568.442 4.590 30 40 KJEB O=C(C1=C[C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3[C@@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 100899844 DQQVYCFENVLXHV-POTDNYQPSA-N 526.951 4.857 30 40 KJEB O=C(NCc1ccccc1)C(F)(F)C(F)(F)C(F)(F)O[C@](F)(C(=O)NCc1ccccc1)C(F)(F)F 102055339 XSYVXKJPMAPELN-GOSISDBHSA-N 534.350 4.727 30 40 KJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1cccc(Br)c1 102864642 ZKZCIPWYNQILRW-MOBKVPTQSA-N 501.421 4.530 30 40 KJEB CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(CC)CC)cc1OCC 102894215 YUVWHCZKIDHOPK-TXTDGAROSA-N 552.668 4.799 30 40 KJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OCC)c(OC)c2)cc1C 102928289 CYLUVMFWECOEBE-UUALVTFQSA-N 524.658 4.955 30 40 KJEB CCCCCCCCCCCCCCCCCC(=O)OCCCOCCOC[C@H](OCCO)[C@@H]1OC[C@@H](OCCO)[C@H]1OCCO 252516223 QOQZSWUNRKYIAO-LSHZFYPFSA-N 664.918 4.746 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C(=O)O)c2)nnc1-c1cc(Br)ccc1O 408543249 NRBQZSZJHRXPJY-UHFFFAOYSA-N 523.796 4.682 30 40 KJEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC 408815803 UPGYWMPFRRQDDG-CXUHLZMHSA-N 552.752 4.575 30 40 KJEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 408988189 RCCHIOIMCLVDOS-AYTQJLEDSA-N 585.081 4.610 30 40 KJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)cc(OCC)c1OC 409274770 XQQIYSOQUQIATM-WOJGMQOQSA-N 506.502 4.915 30 40 KJEB COc1cc(Br)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1O[C@@H](C)C(=O)O 409303592 HKVQDPLKSJRUEU-HNNXBMFYSA-N 528.403 4.949 30 40 KJEB O=C(COc1c(I)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I)Nc1ccc(Cl)cc1 409407623 UYTNWWMZSOXYBF-MFRYECHYSA-N 701.686 4.708 30 40 KJEB C#CCOc1c(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc(Br)cc1[N+](=O)[O-] 1531325304 NJVDLFHCLVSSAY-WYMPLXKRSA-N 548.191 4.676 30 40 KJEB COc1cc([C@H](CC(=O)NCCCC(=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 1547138934 WNFHKWHKKPPMAH-CSBGKSEISA-N 790.266 4.684 30 40 KJEB biogenic C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Oc4ccccc4)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 1807718 KFYFLUBJOOLORO-RBRLEXCSSA-N 538.625 4.765 30 40 KJEB CC(=O)OC[C@@H]1O[C@@H](n2c3c(c(-c4ccc(Cl)cc4)c(C#N)c2=S)CCCC3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 5956103 LKXWCEZCJGQEEH-MZCDCCSRSA-N 631.103 4.544 30 40 KJEB CCCCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC 8441340 IXQOCDCVKLYIRQ-MUUNZHRXSA-N 548.636 4.921 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cc(F)ccc1C 14134158 HVYHEFWIIGBKCW-UHFFFAOYSA-N 508.406 4.879 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 33586563 ZWNASQAQRFKTHC-HNNXBMFYSA-N 519.549 4.713 30 40 KJEB COC(=O)c1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1 34859611 IHNLWQHAPDVLCN-OHUGHZGNSA-N 507.608 4.619 30 40 KJEB CCOc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@H]3c2ccc(C(=O)O)cc2)cc1 44859338 PJVGWAFOQAIKKL-XMMPIXPASA-N 500.555 4.890 30 40 KJEB CCc1cccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO)c1 82158495 BPSRISCSIVKJDI-UHFFFAOYSA-N 508.259 4.505 30 40 KJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1Cl 95483818 ATGWLXRPRDJVTB-XMMPIXPASA-N 525.989 4.621 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(O)c(OC)c2)nc1C 97971029 TVQRIRMVFHUXAJ-QFIPXVFZSA-N 550.589 4.608 30 40 KJEB CC(C)c1ccccc1N1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 101316766 UQVXEUOFNCCMLY-PAPOBWAHSA-N 557.738 4.547 30 40 KJEB CCCCCCCCn1c(COc2ccc(Br)cc2)nnc1SCc1nc(N)nc(N)n1 102900709 YTXLFKZLJRBCHL-UHFFFAOYSA-N 521.489 4.622 30 40 KJEB COC(=O)[C@@]1(C#N)[C@@H](c2ccc(OC)c(OC)c2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@@H]21 103562793 RZBCFKXJEQWHAQ-HOSLJWMQSA-N 539.544 4.546 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(I)c3OCC#N)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br 408769905 QLDRJTBDSVFVBV-NLHNCRNBSA-N 803.267 4.847 30 40 KJEB C#CCOc1c(I)cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc1OCC 408787406 ZOTQKMJPEAMROP-QFXXMJIKSA-N 534.419 4.864 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)c(=O)n2[C@H]1c1cccs1 408986787 PHRSOPVAAQJWNQ-PIXWUVMMSA-N 564.692 4.734 30 40 KJEB C=CCOc1c(I)cc(I)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2 409031655 JWSBAVMUWPZFDZ-IMEWXKHHSA-N 712.347 4.572 30 40 KJEB 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 409049112 QAHDNAZPDCRGMF-FQKMCRJQSA-N 657.583 4.930 30 40 KJEB COC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)o2)c1 409049555 WMCNLBJBZRQAEM-HRLVQISFSA-N 502.526 4.959 30 40 KJEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc(OC)c1O 409193484 DRSDCBZEBHLKQR-WQRHYEAKSA-N 503.374 4.567 30 40 KJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCc1ccccc1 409288850 JPNSYIOKABDYSW-UHFFFAOYSA-N 508.372 4.946 30 40 KJEB COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Br)c1OCC(=O)O 409297664 UTJAMXBGVCKNAZ-UHFFFAOYSA-N 548.349 4.926 30 40 KJEB CCOC(=O)[C@@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409298703 NXNNBAZMPPIDPJ-MRXNPFEDSA-N 529.435 4.561 30 40 KJEB COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1O[C@H](C)C(=O)O 409299772 VHRVNEQINLEZBS-GFCCVEGCSA-N 628.261 4.804 30 40 KJEB O=C(COc1c(Br)cc(Cl)cc1C=Nn1c(O)nc2ccccc2c1=O)Nc1ccccc1F 409354535 HEWPYXPDOUNZHE-UHFFFAOYSA-N 545.752 4.557 30 40 KJEB COc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)c(Br)cc1OCc1ccccc1C#N 658567 LRQBSYWCJYVIGJ-JMIUGGIZSA-N 566.408 4.879 30 40 KJEB COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc([N+](=O)[O-])cc1 2788567 PZUJXRDGNLXNJL-DCFHFQCYSA-N 520.582 4.933 30 40 KJEB COc1ccc(CN2C(=O)C[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)S/C2=N\c2ccccc2F)cc1 8868994 VGMBUWWOKBOBMA-RPHWMWBOSA-N 507.543 4.693 30 40 KJEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Br)c2)cc1OC 8902218 OLPPPYZNQFNMPE-QFIPXVFZSA-N 509.356 4.640 30 40 KJEB Cc1ccc(Nc2c(C#N)c3c(c4nnc(SCC(=O)Nc5nccs5)n24)COC(C)(C)C3)cc1 9187000 UDAPJXMUMXAOBJ-UHFFFAOYSA-N 505.629 4.692 30 40 KJEB C=CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl 14134202 CCTGTQFYBVFUFN-HNNXBMFYSA-N 504.443 4.670 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@@H]2c2ccc(O)c(OCC)c2)nc1C 97966955 ZADPLSUQAOVQJG-QHCPKHFHSA-N 564.616 4.999 30 40 KJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccc(OC(C)=O)c(OC)c2)cc1OC 100597637 UJJWMLWIUYXFAF-LGGPFLRQSA-N 549.620 4.951 30 40 KJEB COc1ccc(N2CN=C3N(C2)C(=S)[C@@]2(C#N)CN(c4ccc(OC)cc4)C[C@@]3(C#N)C23CCCCC3)cc1 102809366 UYURPVPZAYZCTI-FQLXRVMXSA-N 540.693 4.971 30 40 KJEB COc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1OC 102884353 UBCAGRVRNYVQIU-CZNAVJSXSA-N 502.567 4.756 30 40 KJEB COc1cc(/C=N/Nc2nc(-c3ccccc3)c(/N=N/c3ccc(S(=O)(=O)NC(N)=O)cc3)s2)ccc1O 103550010 SWPCCDBEHQUCAD-UTCLNHEWSA-N 551.610 4.743 30 40 KJEB N#CC1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)Nc4ccc(Br)cc4)cc3)cc2)CC1 222726935 QWXPUURFPKJEFQ-UHFFFAOYSA-N 526.412 4.823 30 40 KJEB CC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccc(-c2ccc(Br)cc2)o1 408728911 AINVWXSFOWPIHV-KMBIYUNPSA-N 562.489 4.913 30 40 KJEB CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(N(C)C)cc2)C(C(C)=O)=C(C)N=3)ccc1OCc1ccccc1 408729832 JLLFJVPUYYZLMK-ASUJOLEISA-N 567.711 4.868 30 40 KJEB CNCc1cc(C)nc(Sc2nc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4C(=O)O)cc3s2)c1C#N 408750673 QDMPBSNCUSVEFL-UHFFFAOYSA-N 534.579 4.601 30 40 KJEB CCOc1cc(/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 409042203 BVKJYISCRVFXFX-FZUXGILDSA-N 566.408 4.722 30 40 KJEB C#CCOc1ccc(Br)cc1/C=C1\SC(NC(=O)c2ccccc2C)=C(C(=O)OCC)C1=O 409051030 HACMRRSRYFJFMM-ZHZULCJRSA-N 526.408 4.631 30 40 KJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 409096119 JNKHKWGMRPFOCN-LPYMAVHISA-N 526.567 4.899 30 40 KJEB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc(I)c1O 409160616 UXIOFWYSCPHHOQ-RQZCQDPDSA-N 506.321 4.504 30 40 KJEB Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)c3ccccc32)c([N+](=O)[O-])c1 409223726 IHARKCMSTJVJDE-JKUJNOQVSA-N 612.642 4.637 30 40 KJEB CCOC(=O)COc1c(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Br 409278221 DXSQONZZLGAMIC-UHFFFAOYSA-N 602.077 4.817 30 40 KJEB COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c(Br)cc1OCC(=O)N1CCOCC1 409288029 BYEMNGSEMKPPRG-UHFFFAOYSA-N 647.482 4.709 30 40 KJEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OCC(=O)N3CCOCC3)c([N+](=O)[O-])c2)cc1C(C)C 409289038 KRAIEZBVDJKIKQ-UHFFFAOYSA-N 613.671 4.922 30 40 KJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)O)c(Br)c1 409297162 SEXSTBIRVJNBPY-GFCCVEGCSA-N 537.208 4.779 30 40 KJEB CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409322223 LDDSUIBXBMYDHQ-LSDHHAIUSA-N 545.390 4.793 30 40 KJEB CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)OC 409324429 UEJTUTZPBBIREP-HNNXBMFYSA-N 516.392 4.505 30 40 KJEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1O[C@@H](C)C(=O)OC 409404220 OSDNFHDVXRWWQV-KRWDZBQOSA-N 597.409 4.889 30 40 KJEB COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@@H](c2coc4ccccc4c2=O)CC(=O)O3)C1=O 524731422 XHFFBGLQWOWPSM-BRAJCTNISA-N 526.497 4.876 30 40 KJEB biogenic CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1 1531325331 NWHAEZXQPFJTJL-RWPZCVJISA-N 564.396 4.919 30 40 KJEB O=C1C(NS(=O)(=O)c2ccc(Cl)cc2)=C([n+]2ccc([C@@H]3CC=CCC3)cc2)C(=O)c2ccccc21 6115899 SQTNVDHCRYFCLM-GOSISDBHSA-O 506.003 4.678 30 40 KJEB C/N=C(/c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(=N/C)N(C)C)cc3)c(Cl)c2)cc1)N(C)C 17323881 SXDQWVMNPDKYIM-FNBNKOJXSA-N 519.049 4.721 30 40 KJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@H]1c1cccc(Br)c1 20219776 WUZZUHBKAKRJIZ-HSZRJFAPSA-N 525.447 4.715 30 40 KJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(OC)c(O)c1 96317074 IOUCAQVQSLDLPA-XHCCPWGMSA-N 507.583 4.733 30 40 KJEB COc1cc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2CCN(C)C)cc(OC)c1OC 97971007 JVLMXFKVWSKERG-MUUNZHRXSA-N 560.647 4.740 30 40 KJEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl 101311031 KGEKJGOUPUPONI-SKVYUPKPSA-N 539.384 4.693 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCC)cc3)[C@@H]2c2ccc(C)cc2)nc1C 102488381 BPYCQVYUUVQHHO-MRJHHRETSA-N 506.580 4.962 30 40 KJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OCC 102895257 GXPYGJROKWVKEJ-AIKCTZLLSA-N 578.643 4.985 30 40 KJEB N#Cc1ccccc1Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21 103858335 RTCFBTRKCUATRT-YDZHTSKRSA-N 525.362 4.990 30 40 KJEB C#CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@H](c1cccs1)C(C(=O)OCC)=C(c1ccccc1)N=2 408907235 AFNXUONKFNKUDP-LMTOTAIGSA-N 561.084 4.663 30 40 KJEB COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1cc(I)c(OCc2ccccc2C#N)c(OC)c1 409059775 OHIRCLZMKCCKAR-CFRMEGHHSA-N 669.497 4.907 30 40 KJEB CCOC(=O)COc1c(I)cc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)cc1OC 409062057 MRXSVPJBRXPTOM-KPKCGWESSA-N 610.426 4.564 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1 409073711 XARSZCHTEAHCLC-PCLIKHOPSA-N 560.628 4.783 30 40 KJEB CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc(Cl)c1OCC(=O)O 409074435 ZLVHULBPPDCPGT-UHFFFAOYSA-N 560.043 4.972 30 40 KJEB CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)cc(Br)c1OCc1ccccc1C#N 409146118 JPODBZGPWDFNHH-UDWIEESQSA-N 517.401 4.981 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)Nc2ccccc2C)c([N+](=O)[O-])c1 409283761 PWHZNWAFXMHASA-UHFFFAOYSA-N 564.396 4.838 30 40 KJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(C)n(-c4ccc(OCC(N)=O)cc4)c3C)cc12 409299875 SONFLRBWJMAAOL-UHFFFAOYSA-N 561.598 4.972 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)O)c(OCC)c1 409320787 FDLHRWNZQBNDNM-HNNXBMFYSA-N 516.392 4.634 30 40 KJEB C=CCc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)N1CCOCC1 409324366 SMEWVCLNNDXTSP-LJQANCHMSA-N 597.510 4.529 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409343693 HVCHXCGZFJGTFB-OAHLLOKOSA-N 514.995 4.556 30 40 KJEB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1OCC(=O)Nc1ccc(Cl)cc1 409400817 UNAOETFCGPEEDM-XKZIYDEJSA-N 579.993 4.567 30 40 KJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Br)c1OC(C)(C)C 409403570 ABYCOKLBJWTWTR-GVAFMPQTSA-N 540.252 4.929 30 40 KJEB CCOc1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(=O)N1CCOCC1 1531337328 YCSVWGDYEVDXIJ-UVPDUMAMSA-N 650.368 4.954 30 40 KJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@H]1c1ccc(OCc2ccccc2)cc1 16737088 XGHLMRZXFGIKRG-AREMUKBSSA-N 503.551 4.508 30 40 KJEB CC1(C)CC(=O)c2cc(C#N)c(SCC(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)nc2C1 33355584 QFIHNXSONRKWTQ-UHFFFAOYSA-N 547.102 4.667 30 40 KJEB CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCc1ccccc1 97969002 HNHRKSWDPYYARV-UDNBHOFDSA-N 598.696 4.898 30 40 KJEB CCCN1C(=O)[C@H](CC(=O)Nc2cccc(C(F)(F)F)c2)S/C1=N\c1c(C)n(C)n(-c2ccccc2)c1=O 102921494 FBVNRIBZSMOYMG-HNOWIDAKSA-N 545.587 4.874 30 40 KJEB CC[C@H](C)c1ccc(OCCOc2c(I)cc(/C=N/NC(=S)NC)cc2OC)cc1 408969540 PVYYEXQKHISIPT-CAUYNWHBSA-N 541.455 4.699 30 40 KJEB CCOc1c(I)cc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1OC 409042287 MEBIQNOADCBJBD-JHUPEGBYSA-N 578.406 4.925 30 40 KJEB COc1cc(C=Nn2c(-c3cc(OC)c(OC)c(OC)c3)nc3ccccc3c2=O)ccc1OC(=O)c1ccc2c(c1)OCO2 409130057 ICJJNMNDZWNCGZ-UHFFFAOYSA-N 609.591 4.928 30 40 KJEB C[C@H](Oc1c(Br)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-])C(=O)O 409296001 GPHMWLHXPDFJEL-NSHDSACASA-N 596.232 4.861 30 40 KJEB CCOc1cc(/C=N/NC(N)=S)cc(I)c1OCc1ccc(Cl)cc1Cl 409384055 YEFIPMJREULYES-GZIVZEMBSA-N 524.211 4.743 30 40 KJEB COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Br)c1O[C@H](C)C(=O)O 1531203827 SOAPXQVKIADDAE-KKVYMNCZSA-N 581.261 4.962 30 40 KJEB CCOC(=O)[C@H](C)Oc1ccc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1 1531318301 GSFXYZVAFPAATA-MWZGVZDOSA-N 500.393 4.885 30 40 KJEB O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1cccc(Br)c1)c1ccc2c(c1)OCCO2 9470707 KRDFIWZJIWKJMB-QHCPKHFHSA-N 506.352 4.999 30 40 KJEB CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 20230176 DWHCXDRGWFBTRI-QFIPXVFZSA-N 501.421 4.766 30 40 KJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCCN(C)C)cc1OC 102927308 XQDXPIAGYNWJKR-UUALVTFQSA-N 524.658 4.811 30 40 KJEB COc1ccc(C2=NN(C(=O)CCc3ccc4c(c3)OCO4)[C@](O)(C(F)(F)C(F)(F)C(F)(F)F)C2)cc1 408562676 ADLNEWBWESHUNR-HXUWFJFHSA-N 536.400 4.515 30 40 KJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cccc(Br)c1 408702941 WHGPUDHMHOXOLZ-HXUWFJFHSA-N 503.349 4.751 30 40 KJEB CCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/c3ccc(OCc4ccccc4C#N)cc3)c2=O)=N1 408855263 BDSKCYPTIBBXRH-ZMTYCLHQSA-N 607.688 4.758 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1 409076435 BBVPHARXDYFZPL-JAYSWQADSA-N 604.482 4.701 30 40 KJEB COc1ccc(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OC(=O)c3ccc4c(c3)OCO4)c(OC)c2)cc1 409126461 GBOHWHZNBHBNSS-UHFFFAOYSA-N 549.539 4.911 30 40 KJEB C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(F)cc2F)C1=O 409274180 NIICVAOPONFNNW-GIJQJNRQSA-N 509.328 4.967 30 40 KJEB C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21 409386093 CTQQMLYLNPMDGA-HRDPAUATSA-N 593.730 4.560 30 40 KJEB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1 409402609 XHUMNVFAKSUPJG-UCQKPKSFSA-N 560.559 4.564 30 40 KJEB COC(=O)[C@@H](C)Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1OC 409404518 PQCFEBZKMGXJFA-MRXNPFEDSA-N 536.382 4.657 30 40 KJEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(Cc5ccc(OC)c(OC)c5)nc4c32)cc1 2401137 KCINWFRAXNZHLJ-RUZDIDTESA-N 526.593 4.908 30 40 KJEB COc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc(I)c1OC 2772283 UZLUMUGSKJKKOI-QFIPXVFZSA-N 540.357 4.957 30 40 KJEB C=CCn1c(SCC(=O)c2ccc(Br)cc2)nc2cc(C(=O)NCc3ccco3)ccc2c1=O 3052348 VMCPSGOWIXTYHY-UHFFFAOYSA-N 538.423 4.843 30 40 KJEB C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@H]14)O2 25964810 DSDNAKHZNJAGHN-DDGCADMVSA-N 628.718 4.745 30 40 KJEB in-vitro CCOc1cc(/C=N/Nc2ncc(F)c(NC)n2)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 59222181 NBURCJUYOKMQJB-NSKAYECMSA-N 566.331 4.594 30 40 KJEB Cc1cccc(NC(=O)/C(C#N)=c2\s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2-c2ccccc2)c1 100989079 XJCNGZNRMPSBRW-RDXJAXKBSA-N 548.580 4.517 30 40 KJEB C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)c1 408758336 JAIPGXGKFHILJR-ZHGFHMGHSA-N 582.678 4.518 30 40 KJEB C#CCOc1c(Br)cc([C@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OCC 408842638 PIEDRRHDWLUCQH-QFIPXVFZSA-N 522.395 4.991 30 40 KJEB C=CCOc1c(I)cc(I)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC(=O)OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2 409031440 AQZNBGYZBSKXPZ-ASZHOJRSSA-N 844.462 4.523 30 40 KJEB O=C(COc1c(Br)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-])N1CCOCC1 409306187 OMEZROYSAIWRSD-UHFFFAOYSA-N 632.427 4.600 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC)c(I)c1 409311791 IESPXKJFVZENJX-CYBMUJFWSA-N 598.235 4.711 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1O 409312210 KBSZAFCAQHMKSI-UHFFFAOYSA-N 524.169 4.760 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(O[C@H](C)C(=O)O)c(OCC)c1 1531340882 QHHOOIYCJSOZRA-SUZBBLJPSA-N 536.810 4.898 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)N[C@@H](CCS(C)(=O)=O)c2nc(C)no2)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547139681 XQPXJBULKBKNIM-QWBOEFRASA-N 734.249 4.972 30 40 KJEB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1OC 6146437 URCUXRRHOSNADX-UHFFFAOYSA-N 511.625 4.959 30 40 KJEB COc1cc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2CCCN(C)C)ccc1O 9354008 BSXDEKSLXOIOQW-MUUNZHRXSA-N 530.621 4.818 30 40 KJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3C)cc2)[C@H]1c1ccc(O)c(OC)c1 16742387 IAEBNWIOHBOGST-HHHXNRCGSA-N 517.578 4.903 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccc(O)c(OC)c3)c2c1 35165142 MYLCYEDPIVNYMA-AREMUKBSSA-N 516.525 4.851 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C 97956831 OSCUUDVWMYMWAD-FQEVSTJZSA-N 537.550 4.636 30 40 KJEB CCOC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1cccnc1 100160707 WIVHDWYIXSYMES-VYCLJVNGSA-N 585.632 4.757 30 40 KJEB CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C(=O)OC)cc3)CC(=O)N2Cc2ccc(OC)cc2)cc1 100161541 PSYHYJVSDDJHMJ-XIEXQXBSSA-N 575.643 4.819 30 40 KJEB C/C(=N\n1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(C#N)cc1 102923811 QLONEBLKVOZSGY-DMZKXCPHSA-N 588.671 4.522 30 40 KJEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](CC(=O)O)C(=O)O)C2=O)cc1OCC 106897471 CNLGQVBRRPJATI-PNWWAVQQSA-N 509.646 4.954 30 40 KJEB 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507.503 4.982 30 40 KJEB CCOc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc(Br)c1OCC(=O)OC 408756671 TZGHVGVGYPUHBW-UNOMPAQXSA-N 519.417 4.854 30 40 KJEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1 408776511 OTABGMVQFSCSLS-RWDZFFNTSA-N 566.704 4.670 30 40 KJEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1OCC 408810099 SYHFABRYPIYQMB-GXDHUFHOSA-N 505.752 4.732 30 40 KJEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3CC)N(CC)C2=O)cc(Br)c1OCC(N)=O 408910798 HZTCMRFKDRHWGF-LOJSRYSBSA-N 532.460 4.898 30 40 KJEB COc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)N1CCOCC1 409277204 AIBHQDNKFYSRAQ-UHFFFAOYSA-N 647.482 4.709 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(Br)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409288602 IAMZHGTVVSUWNY-GFCCVEGCSA-N 596.232 4.605 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)OCC)c(I)c1 409318289 YBCSBXBOBLKOIR-AWEZNQCLSA-N 612.262 4.929 30 40 KJEB 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CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 408777537 BOHAKOMOEAXSHJ-CBPRFPNYSA-N 593.705 4.970 30 40 KJEB CN1C(=O)/C(=C/c2cc(Br)c(O)c(Br)c2)S/C1=N/c1ccc(N2CCOCC2)cc1 408929617 LSZUNGFCHJUYOI-FKHPOCDDSA-N 553.276 4.988 30 40 KJEB C=CCOc1c(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc(I)cc1OC 409030043 BWNOCDGKHXUZMU-HCGXMYGOSA-N 500.152 4.579 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC(C)=O)c(Cl)c1Br 409277339 BPZBSAMSUQMUDZ-UHFFFAOYSA-N 557.626 4.953 30 40 KJEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1O 409292015 ZELIYDKDYBHPTD-UHFFFAOYSA-N 560.040 4.979 30 40 KJEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(N)=O 409324735 VGGKELJDBYNPIK-UHFFFAOYSA-N 653.315 4.956 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)OC)c(OC)c1 409325535 ZTKZMBYBRRAENA-CABCVRRESA-N 516.392 4.504 30 40 KJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCC(=O)Nc1ccc(Cl)cc1 409404827 MJWXLNSRVKDKRL-PCNTZYQVSA-N 572.843 4.660 30 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CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(OC(=O)C(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 85898588 YFJXUANYXFYWKB-SAQGKJCTSA-N 779.880 4.876 30 40 KJEB O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 101299468 LWMMXIGEGXYKKT-FLOVGUJOSA-N 559.757 4.990 30 40 KJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Br)cc2)cc1Cl 102925617 AWYKCHQQOZRFGQ-MRJHHRETSA-N 521.839 4.875 30 40 KJEB O=C(OCCCCCCCCCCCCCCCCOC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O 307761606 HYCCSTNWCVSIIF-UHFFFAOYSA-N 540.610 4.882 30 40 KJEB Clc1ccc(-c2ccc(/C=N/N=c3[nH]c4nonc4[nH]c3=Nc3ccc(I)cc3)o2)cc1 408730343 PUEYXZAYQAZBQP-BHGWPJFGSA-N 557.739 4.564 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(Cl)cc4Cl)c(=O)n32)cc1 408853744 XOWKHIZNJICBNZ-VZIOXZNFSA-N 529.445 4.670 30 40 KJEB COc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)cc(I)c3O)S2)cc1 408963320 ZEKCVLRPFTZORH-AUWJEWJLSA-N 531.169 4.660 30 40 KJEB CCOc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc(I)c1OCc1ccccc1C#N 409092013 WVUBGCIISYHVSL-XLTHYULKSA-N 592.411 4.738 30 40 KJEB COc1cc(Br)cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1OCC(=O)N1CCOCC1 409278688 FKKNSRQATJJHJB-UHFFFAOYSA-N 645.432 4.973 30 40 KJEB COC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Cl 409285851 OYHUGOLOJYBNRQ-SNVBAGLBSA-N 513.175 4.597 30 40 KJEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1cccc(C(=O)N2CCOCC2)c1 409341574 FJIJHMOQNSCETA-UHFFFAOYSA-N 549.697 4.678 30 40 KJEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Br)c1OC(C)C 409347087 OCSLKASOIJBMGK-UHFFFAOYSA-N 525.197 4.695 30 40 KJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1 1438835 QVLSFGNQAIAMJT-LFVRLGFBSA-N 528.399 4.707 30 40 KJEB COc1cccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCN(C)C)c1 9329341 AGEIRHXDLDIBDI-HHHXNRCGSA-N 500.595 4.723 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccccc2F)nc1C 9357029 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118921955 OALMXEBVZQVGQD-MYVAFFFXSA-N 565.707 4.816 30 40 KJEB Oc1ccc(/N=N/c2cccc(Cl)c2)cc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1 408724833 BIRLLUPVJPSIAN-GADOICFASA-N 522.013 4.919 30 40 KJEB CCOc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)ccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 408754052 IHEPYVQCCVVKHF-UCQKPKSFSA-N 539.591 4.961 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1OC 408851294 XJXLGQQNBABTOF-XYOKQWHBSA-N 540.222 4.608 30 40 KJEB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Br)c1OCc1ccccc1C#N 409022561 BAWVPNNKUKFUCB-FSJBWODESA-N 575.419 4.748 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4sc(C)c(C)c4C#N)c3C)c(=O)n2[C@H]1c1ccc(F)cc1 409061584 GADHCENJFRNHBO-LNXFQTKESA-N 574.703 4.895 30 40 KJEB CCOc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc(Br)c1OC 409069055 UOBKHDANZKOCPX-UHFFFAOYSA-N 518.404 4.745 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC(C)=O)c(Br)c1 409278019 CQGGBFCJONNFAP-UHFFFAOYSA-N 527.600 4.945 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OC(C)=O)c([N+](=O)[O-])c1 409317376 QAFPHHQZLTVPHD-UHFFFAOYSA-N 531.363 4.616 30 40 KJEB COC(=O)COc1c(OC)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1OC 409319968 AECUNRJCVOKXNM-UHFFFAOYSA-N 558.429 4.658 30 40 KJEB CCOc1c(OC)cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409333866 KAQCRSRZXCIQML-CYBMUJFWSA-N 503.353 4.870 30 40 KJEB O=c1c2ccccc2nc(O)n1N=Cc1cc(I)c(OCc2cccc(F)c2)c(I)c1 409341686 DZZVBWQOBZMQAC-UHFFFAOYSA-N 641.178 4.912 30 40 KJEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)c1OCC(=O)OC 409403998 OHCMVUSEJOWFBL-UHFFFAOYSA-N 536.382 4.659 30 40 KJEB O=C(CO/N=C/CC(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1)NCc1ccc(Cl)cc1 12957698 BLPRKLQOYPIXCU-XKJRVUDJSA-N 578.430 4.767 30 40 KJEB C=CCc1ccc(OCCOc2c(Br)cc(/C=C3/SC(=N)NC3=O)cc2OC)c(OC)c1 41077976 RJTKXZSLPNJLSA-DEDYPNTBSA-N 519.417 4.791 30 40 KJEB O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCCO2 96295710 KOPZZVGXXVZKGN-JOCHJYFZSA-N 514.365 4.630 30 40 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COc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OC 102491218 UTBJGPFKCNDDTJ-MIOXIQPJSA-N 544.648 4.965 30 40 KJEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 102559552 UBUVTNFAJYNKTN-AYWGPLOBSA-N 529.530 4.910 30 40 KJEB CCOc1cc([C@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCOC)ccc1O 102706059 OBXBVTIQZMKUAQ-ONQGDUAMSA-N 517.578 4.746 30 40 KJEB CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)cc1OCC 102886298 CYGMMJGCYWDQEC-ONQGDUAMSA-N 539.625 4.884 30 40 KJEB CCOc1cc(/C=N/N2C(=O)c3ccc4c5c(ccc(c35)C2=O)CC4)cc(I)c1OCC 103754912 BRVRZCXDSHJVFA-UVHMKAGCSA-N 540.357 4.971 30 40 KJEB COC(=O)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)I)C(F)(F)F)C(F)(F)F 139691470 MBLXLKFIPJPGSA-IMJSIDKUSA-N 567.995 4.862 30 40 KJEB C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 223096029 QCEYYPBGICCHIZ-PMERELPUSA-N 594.177 4.999 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCC#N)c(I)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C 408835008 VTYMSQUHUQZKBU-XPCGLTFESA-N 722.399 4.855 30 40 KJEB CCOC(=O)COc1c(I)cc(/C=C2/SC(=Nc3ccc(OCC)cc3)NC2=O)cc1OC 408951595 JFAAIFIPBUMEEY-XDHOZWIPSA-N 582.416 4.532 30 40 KJEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(Sc4nnnn4-c4ccccc4)o3)S2)cc1[N+](=O)[O-] 408992980 UIBXOUKCXQYJCY-PDGQHHTCSA-N 505.541 4.515 30 40 KJEB C#CCOc1c(CC=C)cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1OCC 409070280 NTTHMCASQIMJKA-UHFFFAOYSA-N 503.595 4.714 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409354088 XWBKUPBGWAKJMU-QGZVFWFLSA-N 542.061 4.905 30 40 KJEB CCOc1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)C(=O)OC 1531256739 ZDRUHSVCFCMJSZ-OGYCJMONSA-N 575.416 4.802 30 40 KJEB COC(=O)[C@@](O)(c1ccc(NC(NC(=O)c2ccc(C)cc2)(C(F)(F)F)C(F)(F)F)c(OC)c1)C(F)(F)F 1893002 XWJIMVSKSHMLFL-SFHVURJKSA-N 562.385 4.589 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC 8452210 GWONQVMRGYVAII-PYCBVSLESA-N 609.704 4.656 30 40 KJEB O=C(O)COc1c(Br)cc(Br)cc1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2 8461842 XWPUIBAIDBRKIP-UHFFFAOYSA-N 526.177 4.803 30 40 KJEB C=CCNC(=O)c1ccc(N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@H](c4cccc(OC)c4)N3C2=O)cc1 8790404 CPLWDSRNEYEHSH-BDYUSTAISA-N 506.562 4.575 30 40 KJEB biogenic 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 8827111 RMAUASLUFWSIRH-DEOSSOPVSA-N 518.614 4.581 30 40 KJEB COC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(F)cc3)N(Cc3ccc(OC)cc3)C2=O)cc1 9846333 LFPCMDYYJWEOAS-DQHMDIJASA-N 521.570 4.781 30 40 KJEB COc1ccc(-c2csc(N3N=C(c4ccc([N+](=O)[O-])cc4)/C(=N\Nc4ccc(C(=O)O)cc4)C3=O)n2)cc1 100341424 GIGJTEVWYOGHHR-BYNJWEBRSA-N 542.533 4.644 30 40 KJEB C#CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc1OC 100952760 JIPXQYZRDHQNPS-QPEQYQDCSA-N 557.706 4.808 30 40 KJEB COc1cccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2Cc2cccnc2)c1OC 102582192 PCCFNUFUCKCXLN-NPJIAGGLSA-N 502.567 4.756 30 40 KJEB CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2cc([N+](=O)[O-])ccc2N2CCCCCC2)C1 103764051 ABGIOCMXARQYSC-RJGITAPLSA-N 629.740 4.599 30 40 KJEB CCOc1cc(Br)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)cc1OCC 150473230 MDTXSEUMNYDRFO-YNHKYIDWSA-N 682.659 4.984 30 40 KJEB C[C@H]1[C@H](C)CCCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(Sc2nccn2C)c([N+](=O)[O-])c1 253577798 XMUPJLMNEOAPEF-GEJBHLAJSA-N 573.657 4.643 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(OCC)c1OCC 408753623 JWRYIRPYHBZBBI-CPNJWEJPSA-N 513.388 4.950 30 40 KJEB C#CCn1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21 408815602 SSXXDMCUCMXAMZ-ZHGFHMGHSA-N 561.638 4.663 30 40 KJEB COC(=O)c1ccc(N=C2S/C(=C\c3ccccc3OCc3ccc(C(=O)O)cc3)C(=O)N2C)cc1 408961908 VLLGEUMTGKJPQF-QAAICXCNSA-N 502.548 4.984 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1OCc1ccccc1F 409069465 DACIFNHFMHUSLY-HYARGMPZSA-N 531.496 4.716 30 40 KJEB CCOc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)ccc1OCc1ccc(C(=O)O)cc1 409072896 FFKPOPDZYWHJJJ-UHFFFAOYSA-N 545.588 4.861 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCCC)c2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409362798 SEIRHVOPEKRIRP-IBGZPJMESA-N 521.643 4.561 30 40 KJEB 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(OCCc3ccc4c(c3)CCO4)cc1)C2=O 524731771 KBGZTRXOOMBMIE-FMIPEZKYSA-N 726.182 4.746 30 40 KJEB biogenic CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)cc1OCC(=O)O 1531383968 SWFZUDRITHUHEV-MZJWZYIUSA-N 522.355 4.570 30 40 KJEB COc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 1413330 DAXVLLOEAOHABA-AREMUKBSSA-N 503.551 4.542 30 40 KJEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nnc(CN4CCOCC4)n3-c3ccccc3)c2C#N)C1 4396252 NDBOLHYNVPYFPJ-IBGZPJMESA-N 550.754 4.914 30 40 KJEB COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1O 6143331 JTISXPHIAREMKE-DEOSSOPVSA-N 607.622 4.690 30 40 KJEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccccc2C(F)(F)F)cc(OC)c1OC 18198203 FBLRGJPYPKWVDH-MCMMXHMISA-N 500.477 4.738 30 40 KJEB COc1ccc([C@]2(CCNC(=O)CCC(=O)OCC(=O)[C@@]3(O)CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@@]43C)C[C@H](C)N(C)C[C@H]2C)cc1 79216726 OMUYNHPTGXLOKQ-XSVHKBHQSA-N 720.948 4.926 30 40 KJEB biogenic CC(C)(F)C[C@@H](N[C@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 83259423 FWIVDMJALNEADT-NHCUHLMSSA-N 525.568 4.629 30 40 KJEB COc1ccc(/C=N/OCc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@@H]4c2ccc(OC)c(OC)c2)cc1OC 97962040 ADSYHGMZISEKNB-HNNDCAHOSA-N 599.644 4.877 30 40 KJEB COc1cccc(NC2=C(n3nnc4ccccc43)C(=O)C(Nc3cccc(OC)c3)=C(n3nnc4ccccc43)C2=O)c1 100801641 GHPUJFDDHMMNAK-UHFFFAOYSA-N 584.596 4.607 30 40 KJEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)ccc1OCCC(C)C 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COc1cc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)ccc1O 35147285 MKXXPWFRNJXWDW-DZIAZQJWSA-N 515.562 4.639 30 40 KJEB CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 70697658 JVRXIUGBWIADGU-OVWMQURDSA-N 635.754 4.525 30 40 KJEB biogenic CCOc1cc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2Cc2cccnc2)ccc1O 102551000 UJHBQCPENSOQBY-CZNAVJSXSA-N 502.567 4.843 30 40 KJEB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cc([N+](=O)[O-])ccc4OC)C(=O)[C@H]3[C@@H]3C=C(C(=O)c4ccccc4)C=CN32)cc1Br 150497705 FTMLBIIOMKQJTL-HXVUFMGFSA-N 658.461 4.752 30 40 KJEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl 226821698 RZYBYTPFABIGER-OIZVHTBPSA-N 628.998 4.840 30 40 KJEB CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=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 306120985 ATEBXHFBFRCZMA-XWFUXKSMSA-N 847.019 4.616 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1OCC 408769796 PAHPVXHBXPOPIL-ORVZPOCUSA-N 643.556 4.542 30 40 KJEB C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc1OCC 409275542 VPLKBZPCSWNVRR-CPNJWEJPSA-N 523.449 4.707 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O[C@@H](C)C(=O)OC)c(OC)c1 409299222 ZEIJIIZXPIPLAW-ZDUSSCGKSA-N 581.261 4.705 30 40 KJEB CC[C@@H](C)Oc1c(OC)cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c1Br 409350918 UVGXBAQKBHPQNS-LLVKDONJSA-N 525.197 4.695 30 40 KJEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1C 409357417 HZPFIMSFPBGBSM-UHFFFAOYSA-N 503.422 4.853 30 40 KJEB O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc(Br)c1)c1ccc(Cl)cc1 9008563 VITWRQLIRHFYLM-FQEVSTJZSA-N 500.780 4.968 30 40 KJEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCCN(C)C)ccc1O 9312959 PHOZGHPFRZUXNC-CJJGVWJISA-N 510.631 4.508 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 33626009 PFFZWPSKVAJPOE-MRXNPFEDSA-N 500.024 4.656 30 40 KJEB COC(=O)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 35164231 DFJFGZVCAXTNSA-XMMPIXPASA-N 516.575 4.846 30 40 KJEB CCN1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1 100974115 QLGBPENSZAWUOP-QZOVRRJPSA-N 530.263 4.893 30 40 KJEB C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 105499092 NVKFIDBAZRIPHX-FCKOQQNDSA-N 615.571 4.856 30 40 KJEB COc1ccc(/N=C2\S/C(=C\c3cc(OC)c4c(c3)OCO4)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1 408931982 ALZITZOOSXRRGK-NBKOTPQHSA-N 518.547 4.935 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(OCc2ccc3c(c2)OCO3)c(I)c1 408958890 XGNJYMZTOMHCOM-CYWQULDYSA-N 870.435 4.724 30 40 KJEB 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 409029623 BYYQPSIDAPMKMS-UPWSPCOFSA-N 657.583 4.930 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OCc3ccc(C#N)cc3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409032983 KNUWVPMHMPLECN-FWWOIACNSA-N 746.636 4.962 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3OCc3ccccc3C#N)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409042656 BZZJZWKPYCHENY-FWWOIACNSA-N 702.185 4.853 30 40 KJEB CCOc1cc(C=Nn2c(C(C)C)nc3ccccc3c2=O)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 409133465 MOVBPDBTJITRNE-UHFFFAOYSA-N 500.511 4.928 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\SC(=S)N(c3ccc(N(C)C)cc3)C2=O)cc1OC 409345914 MCQRDLDZHJLXRK-UYRXBGFRSA-N 503.443 4.942 30 40 KJEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCc1cccc(F)c1 409355041 BIBIOUIDESQNFM-UHFFFAOYSA-N 512.335 4.864 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OC(C)=O)c(OC)c1 1531205390 RNIFCEXVUFVHJW-BHGWPJFGSA-N 537.208 4.690 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC#N)cc1Br 1531317744 PZWVHHQIGVMRKG-BRJLIKDPSA-N 534.208 4.667 30 40 KJEB COc1ccc(NC(=O)C2=C(Nc3ccc(F)cc3)S[C@H](C(=O)Nc3cccc(C#N)c3)C2=N)cc1OC 6304371 LFKJIDPIMLPAQK-DEOSSOPVSA-N 531.569 4.751 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 33374749 RBSXXIOXUALOQF-KRWDZBQOSA-N 514.051 4.585 30 40 KJEB CCOC(=O)[C@@H]1C(=O)C2=C([C@H]3C(C)=NN(c4ccccc4)[C@@H]3N[C@@H]2c2ccc(O)cc2)[C@H](C(=O)OCC)[C@H]1c1ccccc1 59662879 TYFGCUCVYPVXBR-SWKAHMKMSA-N 593.680 4.897 30 40 KJEB COc1ccc(-c2csc(N3N=C(c4ccc([N+](=O)[O-])cc4)/C(=N/Nc4ccccc4OC)C3=O)n2)cc1 101390450 VCINLKDBVJJLBI-OLFWJLLRSA-N 528.550 4.955 30 40 KJEB CCOc1cc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCOC)ccc1O 102925607 KDQBYKAXIQZCPW-ONQGDUAMSA-N 517.578 4.746 30 40 KJEB COc1cc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)ccc1OCC(=O)Nc1ccc(Br)cc1 103127179 TVHVEODTVZZJNX-UHFFFAOYSA-N 566.408 4.579 30 40 KJEB N#Cc1c(N)nc(S[C@@H]2CC(=O)N(c3ccc(C(=O)/C=C\c4ccccc4F)cc3)C2=O)c(C#N)c1C1CC1 113560589 CYVJOHYRACCZHY-XCJSZKDFSA-N 537.576 4.744 30 40 KJEB CC(C)C[C@H](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 118918796 LTTOESVXABLSII-DRUSAINKSA-N 501.664 4.826 30 40 KJEB C#CCOc1c(/C=C2/SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc(Br)cc1OC 214987173 SKKCAWZNUODIOM-VCHYOVAHSA-N 503.330 4.614 30 40 KJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 408702378 AODQGBPSFFYKLX-HXUWFJFHSA-N 503.349 4.751 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(Cc4ccccc4C#N)c4ccccc34)c(=O)n2[C@@H]1c1ccc(F)cc1 408805536 GKTOAOYZTBDYHL-FJNIOPPGSA-N 576.653 4.812 30 40 KJEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cc(I)cc(I)c2O)S1 408863840 RHWXIPNQHMFZGP-CHHVJCJISA-N 592.196 4.810 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1cccs1 408915682 QNUHMNCNPYNJEG-YVVITCHPSA-N 683.549 4.513 30 40 KJEB CCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3ccc(OCC#N)cc3)c2=O)=N1 408923573 GABRBMOTEAPKQZ-HPFVHPJRSA-N 529.662 4.604 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(OCC)c1OCc1ccccc1 408949817 IZZULERLNJMKDG-OEAKJJBVSA-N 526.545 4.788 30 40 KJEB COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCC(N)=O 409278583 GDWAJVRVUFTAQL-UHFFFAOYSA-N 600.695 4.627 30 40 KJEB CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)OC 409307764 WFUYXWANFSWEQJ-KRWDZBQOSA-N 556.531 4.939 30 40 KJEB COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)ccc1O[C@@H](C)C(=O)O 409308047 VXWZOCOOJDNREW-HNNXBMFYSA-N 511.456 4.825 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O[C@@H](C)C(=O)OCC)c([N+](=O)[O-])c1 409337352 XZCZVRDRQUJEHO-ZDUSSCGKSA-N 610.259 4.995 30 40 KJEB C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)cc1)S(C)(=O)=O 409407961 BEOFFIHUMFJIGT-UHFFFAOYSA-N 534.059 4.654 30 40 KJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(OCCC(C)C)c(OC)c1 8383838 GEHBSHYSLUPWCI-AREMUKBSSA-N 525.598 4.506 30 40 KJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(Cl)c2)[C@H]1c1ccc(OC)c(OC)c1 9241082 OEACOZNHBPKYKG-SBXHHDGASA-N 517.022 4.519 30 40 KJEB COc1ccc2[nH]cc(CCN/C(=N\C(=O)c3ccc(Br)cc3)Nc3nc(C)cc(C)n3)c2c1 14671520 FILPHRWALATHNA-UHFFFAOYSA-N 521.419 4.786 30 40 KJEB Cc1cc(/C=N/Nc2nc3ccccc3s2)c(C)n1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 97980694 WEPVOIKVFTTZIS-VUTHCHCSSA-N 564.737 4.771 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)nc1C 102860809 CSEIXWKQANXPEM-MOBKVPTQSA-N 582.631 4.597 30 40 KJEB O=C(C1=C[C@@H]2[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 103547323 PJQYFMYJOVQWMR-FXSWLTOZSA-N 553.958 4.626 30 40 KJEB Cc1nn(-c2ccccc2)c(Cl)c1/C=N/Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)O 105532529 DPOWQSGWMZABTR-VULFUBBASA-N 554.972 4.687 30 40 KJEB Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)N3C=CC(C(=O)c4ccccc4)=C[C@H]3[C@@H]2C1=O 253487313 INJJCBQCYWVAOD-FWEHEUNISA-N 567.985 4.935 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@H]1c1ccccc1OCC 408738505 LBUWOCWCVKJJNJ-JLKMOJGBSA-N 579.678 4.648 30 40 KJEB C#CCOc1c(I)cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1OCC 408820794 YURQZSHALNMONN-AQTBWJFISA-N 505.333 4.943 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCc2ccc3c(c2)OCO3)c(I)c1 408944426 GMLTZCGOXYYOSV-CYWQULDYSA-N 823.435 4.882 30 40 KJEB 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(I)c1 408947994 KAQXXBXPRUJOIL-KLTFURLCSA-N 871.423 4.904 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc(Br)cc2)c(OC)c1 408958898 XHCCCBBPTSQVKQ-UVTRAYBSSA-N 683.556 4.557 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCc4ccc(C#N)cc4)c(OC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 409142991 SSNWRRRDWCSYNK-WLNFRNCRSA-N 688.556 4.749 30 40 KJEB COc1cc(Br)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1O[C@H](C)C(=O)O 1531131585 HUAOOEXUNLMVBX-KKVYMNCZSA-N 581.261 4.962 30 40 KJEB N#Cc1cccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)c1 25390774 JSMAPLPAJAEMLE-UHFFFAOYSA-N 505.339 4.607 30 40 KJEB CC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2/C=C2\S/C(=N/c3ccc(C)cc3)NC2=O)cc1 26464869 MGRBQMIFGFELBT-HAHDFKILSA-N 507.593 4.613 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(F)cc2)nc1C 101277931 WYAYRPOILBDGEJ-JBCNATCCSA-N 522.554 4.877 30 40 KJEB O=C(C1=C[C@@H]2[C@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@H]3[C@@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1 102433095 BYNUOZWWDPQLIV-POTDNYQPSA-N 571.402 4.966 30 40 KJEB N#Cc1c(N)nc(S[C@@H]2CC(=O)N(c3ccc(C(=O)/C=C/c4ccc(F)cc4)cc3)C2=O)c(C#N)c1C1CC1 113563056 IEYTVVIXZRWVEN-KOGVQQCSSA-N 537.576 4.744 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc(OCC)c1OCC(=O)OC 408843354 DPLVUDZLQDZQLR-LFIBNONCSA-N 549.432 4.504 30 40 KJEB 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 409033352 LARWDJZJGGTOAE-RNECYNAXSA-N 797.462 4.681 30 40 KJEB C#CCOc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1Br 409232356 QGIOCJWEFSDSNL-WOJGMQOQSA-N 504.178 4.625 30 40 KJEB COC(=O)[C@H](C)Oc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409277048 ATXRJUFWWAIOMM-LBPRGKRZSA-N 551.781 4.667 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)OCC)c(OC)c1 409300338 VZULFQZBVCGMSI-UHFFFAOYSA-N 581.261 4.707 30 40 KJEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O 409327454 UEGNYFIQZRCDIU-CQSZACIVSA-N 573.400 4.858 30 40 KJEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Br)c1OCC(=O)Nc1ccccc1 409342943 HBRGGPGTSWKJSW-UHFFFAOYSA-N 602.239 4.535 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCC)c2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409353718 QDDODGVFSSZJSI-XMMPIXPASA-N 535.670 4.807 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1coc3ccc(Cl)cc3c1=O)C2=O 524731098 KFTYZVHQBIFFOH-WKFBYUJJSA-N 570.381 4.598 30 40 KJEB 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]1c1cc2ccccc2nc1O 524731829 MANUADSXLGMEAA-FOUQJDIMSA-N 591.016 4.622 30 40 KJEB biogenic CCOC(=O)[C@H](C)Oc1c(OC)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531169776 BYRCLBQHTSESAH-ZFBNKNOKSA-N 575.416 4.586 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(O)c(OCC)c1 1531242541 NZGNMECOERBDBI-FOKLQQMPSA-N 556.198 4.703 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)C(=O)OC)c(Br)c1 1531346950 FTXKTNIJOVKMAZ-CJCQAYSXSA-N 551.235 4.697 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(OC)c1OC 648019 ZSEVJZBDTZXHPU-DWXRJYCRSA-N 507.583 4.646 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OCC)C(C(=O)OCC)=C(C)N=3)cc1Br 2193015 XEJRSTORYCXVJT-ZDQFFALBSA-N 583.504 4.524 30 40 KJEB O=C(/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 97984264 BSQALCKDXMGVSG-VYIQYICTSA-N 553.360 4.842 30 40 KJEB CCOc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2Cc2ccc3c(c2)OCO3)cc1 100570935 BNJIJDBYYNSOOH-SUYRBLAESA-N 547.589 4.673 30 40 KJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cc1 102857164 ZXBYVHLOFMGVQM-UUALVTFQSA-N 506.643 4.743 30 40 KJEB CCc1nc(S/C(=C\c2cc(I)c(OCc3ccccc3C#N)c(OC)c2)C(=O)O)n[nH]1 408630541 BGZBXZIKBMKVDM-ZDLGFXPLSA-N 562.389 4.649 30 40 KJEB O=C(Oc1cccc(/C=N/Nc2nc(=Nc3ccccc3)[nH]c(=Nc3ccccc3)[nH]2)c1)c1ccc([N+](=O)[O-])cc1 408725962 RCIXEOUIVIPTSK-NDZAJKAJSA-N 546.547 4.776 30 40 KJEB COc1cc(/C=C2/SC(=Nc3ccccc3I)NC2=O)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 408754959 XKIFFGJNYOUPLS-FYJGNVAPSA-N 637.433 4.867 30 40 KJEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(I)c(OC)c([N+](=O)[O-])c3)S2)cc1 408755591 OSDRAWYXESMYQI-YBEGLDIGSA-N 509.325 4.662 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(C#N)cc4)cc3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 408834858 XCQBQKRGDZXKFN-UNDLXJOSSA-N 579.678 4.648 30 40 KJEB C#CCOc1c(I)cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1OC 408966822 QSXXNABSGOEDPE-LDADJPATSA-N 504.349 4.512 30 40 KJEB C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1cccc(OC)c1)C(C(=O)OCC)=C(c1ccccc1)N=2 408996180 LHIBVFLOXWZZLH-ZMVORIFESA-N 552.652 4.509 30 40 KJEB 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 409030831 ICGUXYLDJWPHCE-HRIDGTDGSA-N 571.699 4.735 30 40 KJEB C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@H](c2cc(Br)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)c1 409033535 FLDQXISQOOQHKS-OCEWKHMESA-N 597.531 4.914 30 40 KJEB CCOC(=O)COc1c(I)cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc1OCC 409057550 KAVWTNIAJPKATQ-KJEQNGCBSA-N 610.426 4.564 30 40 KJEB COC(=O)[C@@H](C)Oc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409306539 PZCVBFADYKOLSL-MRXNPFEDSA-N 512.478 4.540 30 40 KJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccc(OC(C)=O)c(OC)c2)cc1OC 650172 UJJWMLWIUYXFAF-KCWXNJEJSA-N 549.620 4.951 30 40 KJEB C=CCn1c(CNc2ccc(I)cc2)nnc1SCC(=O)c1ccc(OC)cc1 2746901 HCZQDHANGUNBPS-UHFFFAOYSA-N 520.396 4.664 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccc(C)cc1 8416060 ATVDKADAJXXQMZ-LPPUWEFUSA-N 503.595 4.718 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@@H]1c1ccc(CC)cc1 9993458 SRHXBBFOFIZBJY-FDJWOJMMSA-N 517.622 4.972 30 40 KJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(Br)cc3)ccc2O1 15934763 GOEPSUOOWMGHMI-HJPURHCSSA-N 522.399 4.638 30 40 KJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(CC)CC)[C@@H]2c2ccc(C(=O)OC)cc2)cc1Cl 20132951 BELKKEOSLXGDKV-XMMPIXPASA-N 529.033 4.836 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc([N+](=O)[O-])cc4)[C@@H]3c3ccccc3OC)c2c1 59091427 NOYZZROFTMCOQN-SANMLTNESA-N 527.533 4.914 30 40 KJEB CCOc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1O 97939737 VWSCDOWIYZDYOF-YLNNLZOCSA-N 554.621 4.844 30 40 KJEB CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2cc(C)n(-c3ccc(I)cc3)c2C)nc1 97980941 PGFVOUUXMFIKID-AFUMVMLFSA-N 551.454 4.570 30 40 KJEB COc1ccc(CCN2C(=O)[C@@H](CC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])S/C2=N\c2ccc(F)cc2)cc1 97982049 UYZIMNKSUZUDJW-MLNTVTBVSA-N 552.584 4.954 30 40 KJEB CCOC(=O)[C@@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccc(OC(C)=O)cc2)[C@@H]1c1ccc(OC(C)=O)c(OC)c1 102893594 QMHDHWVBSKKDIG-MEROQGEASA-N 594.620 4.870 30 40 KJEB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3[C@H]3C=C(C(=O)c4ccccc4)C=CN32)cc1Br 103941949 QZLALYKOECLRPC-ZRIRBKMQSA-N 601.428 4.975 30 40 KJEB Cc1ccccc1[C@@H]1N=C(N)N=C(SCC(=O)Nc2ccc(Cc3ccc(NC(=O)CSC4=NC(N)=N[C@H](c5ccccc5C)N4)cc3C#N)c(C#N)c2)N1 150426928 GOFBFXGFBUUKDB-HJWAMQHWSA-N 768.933 4.926 30 40 KJEB CN1C[C@H](c2cc(Cl)c(OCc3ccccc3C#N)c(Cl)c2)[C@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 408563525 ATJATVFZWQEBSR-VLGQDORFSA-N 523.376 4.966 30 40 KJEB Fc1cnc(NN=Cc2cc(I)c(OCc3ccccc3)c(I)c2)nc1N1CCOCC1 408730243 PGYKJDMEDFETCC-UHFFFAOYSA-N 659.241 4.687 30 40 KJEB COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4c(OCC#N)ccc5ccccc45)c(=O)n32)c1 408922338 DDPRSBRPHACCEN-ITNAUSPISA-N 586.673 4.938 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(OC)c1OS(=O)(=O)c1ccccc1 409067198 OFVAUAMIPWWKKQ-HYARGMPZSA-N 567.019 4.820 30 40 KJEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)cc1OC 409178365 LHGWABDKTWOIBL-UDWIEESQSA-N 576.412 4.604 30 40 KJEB CCOc1cc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc(I)c1OCC(=O)OC 409240172 RSXHWMKSWLUBRB-XXZJRBTDSA-N 596.443 4.874 30 40 KJEB NC(=O)COc1c(Cl)cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409278777 FYADYWAVAAUQJF-UHFFFAOYSA-N 552.330 4.771 30 40 KJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc(I)c(OCC(=O)N2CCOCC2)c(I)c1 1531197978 KYWUQDQPDARSKL-DBFSUHOCSA-N 779.211 4.786 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OC(C)=O)c([N+](=O)[O-])c1 1531303145 DKOXJSVYADXVDI-BHGWPJFGSA-N 566.206 4.980 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(OC)cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 1531317775 SWIJTRRUCMJILL-YHHORUTKSA-N 560.445 4.902 30 40 KJEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1O[C@H](C)C(=O)O 1531383537 KJASLGIKJSUEMA-NEZLHVBRSA-N 583.382 4.801 30 40 KJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(F)c1 19892621 ATJOUKNJLMUATH-NFQMXDRXSA-N 509.574 4.784 30 40 KJEB CN(C)S(=O)(=O)c1cccc(/N=C2/S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2[C@H]2CCCc3ccccc32)c1 97981961 VLKJAHFSFYQGPA-NVCSGPQOSA-N 562.717 4.975 30 40 KJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 102714783 KHZJVPJMAWLNIK-IUKMQXEJSA-N 502.523 4.550 30 40 KJEB COc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1OCc1ccc([N+](=O)[O-])cc1 103755707 IHYBJAHSLKJHIT-VUTHCHCSSA-N 546.632 4.794 30 40 KJEB COc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@@H]3[C@H]3C=C(C(=O)c4ccccc4)C=CN32)cc1Br 150450781 LBPJACZUUPIXHK-JGZPXTCXSA-N 641.474 4.607 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3C)C2=O)cc(OCC)c1OC 408741022 JHHNQMCIQURRHI-LDADJPATSA-N 515.429 4.725 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br 408774227 CCMOCOSTSIUFMI-RIYZIHGNSA-N 538.579 4.543 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2cccc(Cl)c2Cl)o1 408958967 XPUISJMONSZZLS-IHWMPTITSA-N 603.459 4.774 30 40 KJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(OCc2ccccc2F)c(OC)c1 409134339 NWZBRZBGFKXPOV-HXUWFJFHSA-N 532.362 4.640 30 40 KJEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)ccc1OCC(N)=O 409224404 JYZJJOCDFWJJQM-UHFFFAOYSA-N 502.405 4.713 30 40 KJEB COc1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc(Br)c1OCC(=O)O 409248798 QUWCEWLYEGWYTE-LZYBPNLTSA-N 511.781 4.775 30 40 KJEB C=CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1OCC 409273056 PJQCTHVYKXUPGJ-HYARGMPZSA-N 513.015 4.925 30 40 KJEB CCNC(=S)N/N=C/c1cc(I)c(OCc2ccccc2Cl)c(I)c1 409372866 NKXASHQWXLFXEX-LSFURLLWSA-N 599.663 4.946 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cccc(-c4nc(C)cc(O)n4)c3)C[C@H]1C)C2=O 524731553 BMQOSNNNJWQKSG-QWVSSGJLSA-N 521.957 4.747 30 40 KJEB biogenic COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@@H]3c3ccccc3F)sc2c1 9452010 WVTLCABZGCHUQX-QHCPKHFHSA-N 518.522 4.998 30 40 KJEB O=C(/C=C/c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1)c1ccc(Br)cc1 15911559 ZASPZWBSFANZPC-YRNVUSSQSA-N 502.386 4.626 30 40 KJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(Br)cc2)cc1 16732580 RVRSGNHVBKFAJW-HSZRJFAPSA-N 513.432 4.934 30 40 KJEB Cc1ccc(Nc2nc(N/N=C/c3cccc([N+](=O)[O-])c3O)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C 36020501 YXHCIHIKVQJMMS-DHRITJCHSA-N 515.490 4.944 30 40 KJEB CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1 97952420 PWYXHCCZYPWNHT-RUZDIDTESA-N 501.583 4.620 30 40 KJEB COc1ccc(CN2C(=O)[C@@H](CC(=O)Nc3ccc(OC)c(OC)c3)S/C2=N/c2ccccc2)cc1OC 102962120 HKADJGSNIUHGSD-YWFCIECYSA-N 535.622 4.882 30 40 KJEB CC[C@@H]1CS/C(=N\c2ccc(OC)cc2)N1C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 103028908 JQBSRGTYVWOCQB-GGBVODQZSA-N 506.605 4.728 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(OCC)cc2OCC)C1=O 409051697 CBGHZFXYSZGOKU-MOSHPQCFSA-N 501.988 4.999 30 40 KJEB CCOC(=O)COc1c(I)cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1I 409074023 RJDXMVPXSMYMLA-HCBMXOAHSA-N 619.119 4.698 30 40 KJEB COC(=O)COc1c(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409292799 VQLAVCPBRDVWFN-UHFFFAOYSA-N 532.896 4.805 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)Nc1ccccc1F 409305217 MKQNSBQVVMSZNG-UHFFFAOYSA-N 523.362 4.760 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)O)c(OC)c1 409318635 ZCGULBYQEFMLGM-UHFFFAOYSA-N 567.234 4.618 30 40 KJEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OC(C)=O 409321720 HFUHCGWNSANTDF-UHFFFAOYSA-N 543.374 4.931 30 40 KJEB C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(Br)c(C)c1 409344921 JOJUQRLTVRGBCM-UHFFFAOYSA-N 514.449 4.504 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OCC)c(OCC(=O)OC(C)C)c([N+](=O)[O-])c1 1531263536 WGVNSUJNPNVBEU-UVHMKAGCSA-N 575.416 4.631 30 40 KJEB CN1C2=C(C(=O)CCC2)C(c2cc(Br)cc(Br)c2OCC(=O)O)C2=C1CCCC2=O 8461832 FTNCWZXKFRDDIM-UHFFFAOYSA-N 539.220 4.718 30 40 KJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1Cl 9065028 QAKMPENCVCSEON-XMMPIXPASA-N 508.958 4.929 30 40 KJEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC 38205371 NIBSGYJSFDSHKX-YGRUTGNNSA-N 521.610 4.955 30 40 KJEB COc1cc(-c2c(C#N)c(N)nc(SCC(=O)c3ccc(Br)cc3)c2C#N)cc(OC)c1OC 53277301 UZSYVFBDQSTKBL-UHFFFAOYSA-N 539.411 4.837 30 40 KJEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1OC 408804949 HPJSGMBEHNYRJM-NTUHNPAUSA-N 573.170 4.838 30 40 KJEB COCCN1C(=O)/C(=C/c2cc(Br)ccc2OCC#N)S/C1=N\c1ccc(OC)cc1 408933993 KQQCYIQKUYFWGF-UDGIJHFQSA-N 502.390 4.610 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)ccc1OCc1ccc(F)cc1 408955818 QVWJAMVYFAMVIS-KKVRIENKSA-N 671.520 4.688 30 40 KJEB C=CCOc1c(OC)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409304764 KVIZVJYGKVRLJD-UHFFFAOYSA-N 515.364 4.820 30 40 KJEB COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@H](c2cc(OC)c4c(c2)OCO4)CC(=O)O3)C1=O 524730440 JCCYNMUJOYSSAN-DDJHGGCISA-N 532.501 4.507 30 40 KJEB biogenic CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(=O)O)c(Cl)c1 1531231405 IFQYOJHRIHQGEO-PGGKNCGUSA-N 513.175 4.764 30 40 KJEB CCOC(=O)[C@H](C)Oc1ccc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531303294 LDDSUIBXBMYDHQ-NIWMEASBSA-N 545.390 4.793 30 40 KJEB CCOc1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O 1531318259 AMGMYPWIECJIKR-KSZPVJSDSA-N 561.389 4.714 30 40 KJEB COc1ccccc1[C@@H]1/C(=C(\O)c2ccc(OCc3ccccc3)cc2)C(=O)C(=O)N1CCCN(C)C 9358658 AQHHHKHEKZJSTN-UUALVTFQSA-N 500.595 4.648 30 40 KJEB CCOC(=O)[C@@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccc(OC(C)=O)cc2)[C@@H]1c1ccccc1 15975007 LHCFSPGTEMLZMA-JGLCYXNFSA-N 506.558 4.936 30 40 KJEB CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12C(=O)N1c3c(cccc32)[C@H](C)CC12CCCCC2 22828461 KUCCYHQNGJTULH-BJLXPSRBSA-N 504.627 4.888 30 40 KJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1OC 35147195 FNBNDJQOHCKYIX-RUZDIDTESA-N 502.523 4.741 30 40 KJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(C(C)C)cc2)nc1C 53339702 HRJPFNDORNMRDK-JOCHJYFZSA-N 534.590 4.916 30 40 KJEB CC1CCN(S(=O)(=O)c2ccc(C(=O)/C=C/c3ccc(Sc4ncccn4)c([N+](=O)[O-])c3)cc2)CC1 97981632 QXUJLDFQTSPLLI-YCRREMRBSA-N 524.624 4.853 30 40 KJEB COC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@@H]1c1cccs1 100159944 ZHIKKBHJHWLPKW-APTRMMRNSA-N 532.593 4.634 30 40 KJEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(OCc3ccccc3)cc2)s1 102593709 FEINZSOGBWXJLB-NPJIAGGLSA-N 541.585 4.823 30 40 KJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1cc(OC)c(OC)c(OC)c1 102729960 ASNWEYBIVDAHRC-IUKMQXEJSA-N 527.614 4.514 30 40 KJEB N=C1N=C(c2ccccc2)/C(=N\Nc2cccc(S(=O)(=O)Nc3ccc(I)cc3)c2)S1 102949393 CELKOWRLKCPJRD-RPEWCTTMSA-N 561.430 4.988 30 40 KJEB CCC[C@H](C)N1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N\c1ccc(OC)cc1 102961594 CEDYVZXBTXBRFW-OVRHBKGWSA-N 500.577 4.761 30 40 KJEB C/N=C(/c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(=N\C)N(C)C)cc3)c(Cl)c2)cc1)N(C)C 104388217 SXDQWVMNPDKYIM-ZCUZHOHCSA-N 519.049 4.721 30 40 KJEB COc1ccc([C@]2(CCNC(=O)CCC(=O)OCC(=O)[C@@]3(O)CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@@]43C)C[C@H](C)N(C)C[C@@H]2C)cc1 253498735 OMUYNHPTGXLOKQ-LXWIXSRTSA-N 720.948 4.926 30 40 KJEB biogenic C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)ccc3C)C2=O)cc1OCC 408801616 UYKLDGAWHGBPQU-GZTJUZNOSA-N 546.361 4.538 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(C#N)cc4)c(OC)c3)c(=O)n2[C@H]1c1ccc(C)cc1 408826172 IUXFXVFSFWKRBI-SJXDCSIJSA-N 579.678 4.566 30 40 KJEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)cc(I)c1O 408906309 IGVZIYSLHCNWGN-PUCVJYRNSA-N 552.390 4.806 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Cl)ccc3OCC#N)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 408984795 MXAPXDIGPUCMCJ-GBIJUZDQSA-N 616.095 4.509 30 40 KJEB CCOC(=O)COc1ccc(Br)cc1/C=C1\SC(Nc2ccccc2)=C(C(=O)OCC)C1=O 408996548 IRUUXNXYJWBAFA-UYRXBGFRSA-N 532.412 4.935 30 40 KJEB Cc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)C(C)C)cc1 409151838 IEVXSWIENNNULO-JOCHJYFZSA-N 522.700 4.793 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC(=O)N1CCOCC1 409313743 IVDSULROHASXMV-INIZCTEOSA-N 606.315 4.555 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409351524 WUMZLZPTLJGLAR-ZDUSSCGKSA-N 535.413 4.901 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(=O)OCC)c([N+](=O)[O-])c1 1531244938 CRGWGVBEMFQQMU-RPPGKUMJSA-N 565.808 4.887 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(O[C@H](C)C(=O)O)c(OCC)c1 1531311755 CXAAOSTVDYETML-SUZBBLJPSA-N 628.261 4.849 30 40 KJEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2cccc([N+](=O)[O-])c2)cc1OC 863467 SUZOOUBBFYUSMJ-BCHFMIIMSA-N 506.555 4.925 30 40 KJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(Br)cc2)cc1OC 33715546 XBPAONRUQAUNGJ-QFIPXVFZSA-N 512.356 4.880 30 40 KJEB COC(=O)c1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2OC)C3)cc1 35961661 CACBVCVOVFJSRH-WENCSYSZSA-N 531.605 4.566 30 40 KJEB COc1ccc([C@@H]2C/C(=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H](C(C)C)C(C#N)(C#N)C2(C#N)C#N)cc1 100099520 KNBWBVWRLKORGX-JCTRLGDHSA-N 526.513 4.806 30 40 KJEB COc1cc(Br)c(Br)c(/C=N/c2ccc(I)cn2)c1O 100933708 BSUFQDKAXGABQU-NGYBGAFCSA-N 511.939 4.676 30 40 KJEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc(Br)c1OCc1ccccc1 107916435 WYMAFEVLDIXKDH-RJIWAIMQSA-N 507.384 4.568 30 40 KJEB CCOc1cc(/C=C2\S/C(=N/C)N(C)C2=O)cc(Br)c1OCc1ccc(C(=O)O)cc1 408857162 LEOVZLOJLABEOY-UXVYDAHRSA-N 505.390 4.657 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 408909724 HFDXICVOLYQJSJ-UOFRAYPZSA-N 609.704 4.635 30 40 KJEB COC(=O)COc1ccc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc1I 409241965 ZONGDSDODTZZEO-RQZCQDPDSA-N 542.782 4.696 30 40 KJEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OCC(=O)N1CCOCC1 409298334 MTIAEPZPCSBKNR-UHFFFAOYSA-N 701.210 4.765 30 40 KJEB C=CCc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)OC 409320289 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SIZRNLWEHAIQMQ-BRJLIKDPSA-N 534.208 4.667 30 40 KJEB C#CCOc1c(Br)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 1531385362 WOZBDRLKEPUSAJ-CVKSISIWSA-N 503.312 4.628 30 40 KJEB Brc1ccc(OCc2ccccc2)c(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1 9310232 GGOBBBNNGOEBQH-WPWMEQJKSA-N 522.451 4.860 30 40 KJEB C#CCOc1c(Cl)cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1OCC 15231376 XOLNLVFZWVQRPO-IHVBBOKISA-N 510.977 4.977 30 40 KJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 97952669 NAOXNQZKCFCIKX-HSZRJFAPSA-N 545.529 4.767 30 40 KJEB COc1ccc(NC(=O)C[C@@H]2S/C(=N/S(=O)(=O)c3ccc(Cl)s3)N(C3CCCCC3)C2=O)cc1 101043115 VZXLFJRSNGGNKE-WAVOGARWSA-N 542.104 4.760 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2cccc(OCC)c2)nc1C 102891684 DQDWZLSRDONDGH-BGJULJLKSA-N 548.617 4.977 30 40 KJEB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C(=O)c3ccc(Cl)cc3)N3C=CC(C(=O)c4ccccc4)=C[C@@H]3[C@@H]2C1=O 103993382 RZCRIPGWOLRUCK-ZJHRHMSFSA-N 583.984 4.635 30 40 KJEB C#CCOc1ccc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)n2CC)C(=O)O)cc1OCC 408632561 JQGLWGFDFHBZET-QRVIBDJDSA-N 509.584 4.611 30 40 KJEB Cc1ccc(/N=N/c2ccc(O)c(/C=N/Nc3nc(N4CCCCC4)nc(N4CCOCC4)n3)c2)cc1C 408724688 AAXRANHINLHHCI-FSIULUKDSA-N 515.622 4.882 30 40 KJEB C#CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)Nc2ccccc2C)=C(C)N=3)cc(Br)cc1OC 408808218 DQWLNXUIZPJRSL-OBDCIHEFSA-N 688.600 4.983 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(I)cc(OC)c4OCc4ccc(C#N)cc4)c(=O)n32)cc1OCC 408945845 ODXLRJKXQCDHTC-VMRSUCRISA-N 751.599 4.879 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(OCc2ccc3c(c2)OCO3)c(OCC)c1 408946237 IGXIYEFJUWOFFF-LQFPVQSQSA-N 788.592 4.518 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCc2cccc(F)c2)c(OCC)c1 408958767 WRIJVUSWRVCQRY-FNTKOXOASA-N 671.122 4.977 30 40 KJEB Cc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)c(OCC(=O)O)c(I)c3)S2)cc1 408963350 NJRSTZLSBTWJKF-OVCLIPMQSA-N 573.206 4.717 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)O)c(Cl)c1 409315493 VQAUUEQHPSJLGF-ZDUSSCGKSA-N 506.784 4.889 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)O)c(Cl)c1Br 409319412 FUCBCJGKDLDTPJ-UHFFFAOYSA-N 587.652 4.882 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(OCC(N)=O)cc2)c1C 409334892 NMMVBNZCNHKFSP-MRXNPFEDSA-N 550.457 4.826 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O)c(I)c1 1531245078 NVGHMOCPKZLOCI-ZOCVZFIWSA-N 526.172 4.865 30 40 KJEB O=C(COc1ccc([N+](=O)[O-])cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O)Nc1ccccc1 1531385330 WHKFIUMMFBQHQM-UXHLAJHPSA-N 519.517 4.871 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N3CCN(C4=CC(=O)[C@@]5(Oc6c(Cl)c(OC)cc(OC)c6C5=O)[C@H](C)C4)CC3)C[C@H]1C)C2=O 1547138479 MHQOEEWRMVOFSR-IWWAQNGLSA-N 727.594 4.959 30 40 KJEB CC(C)CC(NC[C](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)=C1C(=O)CC(C)(C)CC1=O 1560408639 DZMOLEGWOGJDMW-UHFFFAOYSA-N 531.629 4.990 30 40 KJEB COc1cc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(CCc3ccc(F)cc3)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC 1871969 ZLYYPGWWFVRXSK-NDEPHWFRSA-N 578.559 4.611 30 40 KJEB COCCN1C(=O)/C(=C/c2cc(I)c(OC)c(OC)c2)S/C1=N\c1ccccc1 8400444 LIWFVKYDXYVJET-GTTZXGSRSA-N 524.380 4.559 30 40 KJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cc1 8857645 HWJJOMQLNBOZFE-MHZLTWQESA-N 504.627 4.675 30 40 KJEB O=[N+]([O-])c1ccc(N2CCN(CC#CC[C@@](O)(c3ccccc3)c3ccccc3Br)CC2)cc1 19972546 SDGZZJGIOUOREY-HHHXNRCGSA-N 520.427 4.809 30 40 KJEB Cc1ccccc1OCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)cc1 20231513 MSFNADVVISNWCD-RUZDIDTESA-N 506.624 4.654 30 40 KJEB COc1c2c(cc3c1OCO3)CCN(C)C(C(=O)c1ccc(C)c(NC(=O)Cn3cnc(Cl)c3Cl)c1)=C2 79191223 XPYIWSFPSZDCLX-UHFFFAOYSA-N 543.407 4.586 30 40 KJEB biogenic Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2cccc(OCc3ccccc3)c2)s1 98046608 PSZIJKQYJAHGQS-RUZDIDTESA-N 541.585 4.980 30 40 KJEB CCOc1c(I)cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OC 100938941 LAMUMNDRHODCST-QIHNDPBESA-N 538.363 4.631 30 40 KJEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 102368599 QBRKXJHOBHDVMN-CJJGVWJISA-N 506.643 4.525 30 40 KJEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2cccc(Br)c2)s1 102568777 AIDJJXUMZQCOKR-LDQGIYSBSA-N 512.385 4.559 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 103850718 UUCAJYOXSUPGNX-OEAKJJBVSA-N 531.496 4.716 30 40 KJEB Cc1ccc(S(=O)(=O)N/N=C2C(=N\NS(=O)(=O)c3ccc(C)cc3)\C3c4ccccc4C\2c2ccccc23)cc1 104100723 MGOVAXUZFOMFRS-SNQKRLHOSA-N 570.696 4.563 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C 108983535 AUODNMCKUARXFE-HSZRJFAPSA-N 544.077 4.993 30 40 KJEB CC[C@@H](C)[C@@H](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 118918809 DLEAMLICSMSRRZ-SVUVGSKYSA-N 501.664 4.826 30 40 KJEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)c(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 150385111 SUUPKZXXBWXPRV-GOJREDGKSA-N 728.788 4.511 30 40 KJEB N#CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccncc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12 229984768 ZAZCTYJSEIKFAA-FVYOSNSJSA-N 552.590 4.966 30 40 KJEB C#CCOc1c(Br)cc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(F)cc2)cc1OCC 408569955 KIZVFKQKNJPJIA-FQEVSTJZSA-N 535.395 4.998 30 40 KJEB COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C/c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)o2)C1=O 408837809 OBAAMMVBNROLPV-OEAKJJBVSA-N 526.998 4.597 30 40 KJEB C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 408975798 NSPINDQKYONVFX-QKSFETHESA-N 613.530 4.533 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(Cc4ccccc4C#N)c4ccccc34)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409032999 KBWPXBOPSWEJLX-XCHCAXAGSA-N 690.778 4.623 30 40 KJEB C=CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3cccc(C(=O)O)c3)c(OC)c2)C1=O 409071269 JBZUYZBLJYCFIF-WOJGMQOQSA-N 504.358 4.957 30 40 KJEB Cc1ccc(/C(=N/CCc2c[nH]c3ccc(OCc4ccccc4)cc23)C2C(=O)N(C)C(=O)N(C)C2=O)cc1 1414798 LNDMSKKLFDHWCB-BLCKFSMSSA-N 522.605 4.754 30 40 KJEB CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)N1c3c2cccc3[C@@](C)(c2ccccc2)CC1(C)C 2441272 JBWSQPIYTRZHBV-JSOSNVBQSA-N 512.606 4.530 30 40 KJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(N(C)C)cc1 9461331 HIOQMDYBFWMGEF-HHHXNRCGSA-N 500.595 4.865 30 40 KJEB COc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N([C@H](C)c3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1 12401901 HVWXPQBHCRXHHU-AKJBCIBTSA-N 500.517 4.973 30 40 KJEB C#CCOc1c(Cl)cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1OCC 15231377 XOLNLVFZWVQRPO-UFPXVGAPSA-N 510.977 4.977 30 40 KJEB C=C(C)COc1cccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1 96221000 CMGOHAWKTWFEKG-KRWDZBQOSA-N 502.475 4.678 30 40 KJEB biogenic CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 102925989 CFWMPEMKORBOCE-UUALVTFQSA-N 520.670 4.917 30 40 KJEB Cc1nn(CCC#N)c2c1[P@](=O)(Nc1ccc([N+](=O)[O-])cc1Br)N(C)C(c1ccc(F)cc1)=N2 103446930 ABJOBYHWRKHNFD-UMSFTDKQSA-N 546.297 4.869 30 40 KJEB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3[C@H]3C=C(C(=O)c4ccccc4)C=CN32)cc1Br 104004096 IPPTZPQXXYMHOY-ZRIRBKMQSA-N 601.428 4.975 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1cc(Cl)ccc1C 105412891 GGYVOCYCQJDACD-UHFFFAOYSA-N 534.867 4.849 30 40 KJEB O=[N+]([O-])c1cc(/C=N/Nc2nc3nonc3nc2Nc2ccc(Br)cc2)ccc1Br 105965680 KKLVZECNFJLRBD-DNTJNYDQSA-N 534.128 4.636 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)cc1OCC 106764704 XBNQDIOPGMXJPU-HKWRFOASSA-N 502.386 4.975 30 40 KJEB COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(I)c1OCc1ccccc1C#N 113832066 BTVFYFWQFQQPCV-UUYOSTAYSA-N 565.392 4.521 30 40 KJEB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(Br)c1OCc1ccccc1C#N 408550386 GUXOPVYAMKASKY-CIAFOILYSA-N 556.438 4.567 30 40 KJEB C#CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(F)cc1)C(C(=O)OCC)=C(c1ccccc1)N=2 408799963 MCMPZJJUWBCTGY-QPWQWLJXSA-N 573.045 4.740 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\SC(=Nc3ccc(Cl)c(C(=O)O)c3)NC2=O)cc1OC 408811854 BMNGABVOSMTTAX-MFOYZWKCSA-N 521.776 4.713 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(OCc5ccccc5C#N)c(OC)c4)c(=O)n32)cc1OCC 408936115 OJFMGTAMCIWFPU-FZGKPRDBSA-N 660.148 4.928 30 40 KJEB 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(OCC)c1 408955616 QRPJVCGIELFGDA-KOMPRGEESA-N 698.129 4.746 30 40 KJEB C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 409071661 HVFWNJIKIMPAKN-SITPEIFSSA-N 526.567 4.899 30 40 KJEB COc1cc(/C=N/c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)ccc1OCC(=O)N1CCOCC1 409168388 LZZOFEJXWQCKDV-BIZUNTBRSA-N 547.677 4.554 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@H](C)C(=O)OC)c(OC)c1 409294228 ANJLSXFVYNJGQX-CYBMUJFWSA-N 536.810 4.596 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)Nc2ccc(C)cc2)c1 409294663 BYQQGGHJTLEUIA-UHFFFAOYSA-N 519.399 4.930 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(C(=O)O)cc2)c([N+](=O)[O-])c1 409306785 PYAYQQPNNZCPSI-UHFFFAOYSA-N 537.326 4.535 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC(=O)OC)c2ccccc12 409326042 FWYQCFJLHMOTTR-UHFFFAOYSA-N 509.404 4.820 30 40 KJEB COc1cc(Br)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1OCC(N)=O 409327307 RZMYEJOMLORSDA-UHFFFAOYSA-N 592.288 4.724 30 40 KJEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(I)c(OCC(=O)O)c(OCC)c2)C1=O 409337666 XKZUQWOMAOTDGW-PDGQHHTCSA-N 595.411 4.697 30 40 KJEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Br)c1OCC(=O)Nc1ccccc1F 409351987 XPYAONSWHQEGAJ-UHFFFAOYSA-N 620.229 4.675 30 40 KJEB C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)CCC(=O)NCCc1ccc(O)c(O)c1 504779660 YDMCLXDDLUXFDR-KYZVDIRXSA-N 523.670 4.980 30 40 KJEB C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4ccc(OC)cc4OC)C3=O)c2C)cc1 2117060 BKKHSVGCACZZGZ-HZHRSRAPSA-N 517.607 4.507 30 40 KJEB O=[N+]([O-])c1cc(/C=N/Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)ccc1Br 6444670 HMUVYTAUMXQWKP-RPPGKUMJSA-N 567.326 4.587 30 40 KJEB CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCc5ccc(C(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@@]21C 70692233 QHTLRHOFUALKRJ-DQPSNHHTSA-N 536.669 4.657 30 40 KJEB Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccncc2)cc1 102926006 KJPGNPZKKOBBRJ-ONQGDUAMSA-N 508.578 4.678 30 40 KJEB CCCN(CCC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1 150399310 MIYACKMVRFHJCE-UZWMFBFFSA-N 667.745 4.811 30 40 KJEB Cc1cc(Br)cc(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 226815238 SCXVLXUGVQSGNY-SKHWWOAWSA-N 622.607 4.803 30 40 KJEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1Cl 408549188 QNEDXATYTTXEPS-KEBDBYFISA-N 519.381 4.765 30 40 KJEB C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c1 408756342 QGFGNRIIOFJZSV-RWDZFFNTSA-N 552.652 4.509 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(C)cc1 408834316 UINLWYFVIWTYFY-UAMLYEQYSA-N 579.678 4.566 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2cccc(C)c2)c(Br)c1 408954164 PHBXNDOVJMCSMP-VLHNTZRTSA-N 667.557 4.857 30 40 KJEB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(I)c(OCc3ccccc3C#N)c(I)c2)C1=O 409075127 UVLXIYFXGQLQHQ-KBSHCFNASA-N 674.254 4.944 30 40 KJEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCc3ccccc3C#N)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 409108596 VKSDOSLLTPHYOA-DXUGRCAZSA-N 622.747 4.571 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc1OC 409169578 QBHSJMFVISKVOH-WQRHYEAKSA-N 580.254 4.907 30 40 KJEB COC(=O)[C@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O 409307261 RVSQERYKGGCHQR-INIZCTEOSA-N 542.504 4.549 30 40 KJEB CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1 409321480 GSFXYZVAFPAATA-CVEARBPZSA-N 500.393 4.885 30 40 KJEB O=C(COc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br)Nc1cccc(F)c1 409401312 BCNYYDWEMNODPT-MFRYECHYSA-N 591.231 4.509 30 40 KJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(OCC(=O)O)c(Br)c1 1531092076 OHPPDNIKBWAZPY-VROXFSQNSA-N 537.208 4.565 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(=O)O)c([N+](=O)[O-])c1 1531235806 ADMDQTIJSLRQKT-OLLYESQCSA-N 537.754 4.580 30 40 KJEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cc4oc5ccccc5c4cc3OC)nnc12 2645248 DQQMTRANOJVNRK-UHFFFAOYSA-N 511.563 4.869 30 40 KJEB CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 32502620 OOMALBKFDZJAAQ-DCBGODGVSA-N 525.740 4.793 30 40 KJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C(C)(C)C)cc1 102885105 DJYMVXODTGHNOO-CJJGVWJISA-N 506.643 4.909 30 40 KJEB N=C(N/N=C\c1cc(Br)cc(Br)c1O)N/N=C\c1cc(Br)cc(Br)c1O 150391621 DRBLGJQRNJNLDI-CMDWGMEOSA-N 612.902 4.630 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Br)c(OCC=C)c(OC)c4)c(=O)n32)cc1 408853223 QAQAXQKMPXBPDL-FCYPAOMHSA-N 625.541 4.699 30 40 KJEB COCCCN1C2=C(C(=O)CCC2)C(c2cc(I)c(OC)c(OC)c2)C2=C1CCCC2=O 408898292 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CCOC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@H]1c1cccnc1 103011902 VAYXKSDLAIVAHM-WYMJOSIYSA-N 585.632 4.757 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C 112264260 QXCOSPZLEQUCAH-NRFANRHFSA-N 529.022 4.884 30 40 KJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)c(O)c(I)c1 408789082 NXESYYKFTOMLLB-INIZCTEOSA-N 552.162 4.501 30 40 KJEB C=CCc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 408917289 QKERPVOEDWNICV-UCQKPKSFSA-N 547.564 4.881 30 40 KJEB C#CCOc1ccc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc1Br 408929310 WBPFIVPZQKIPLS-SGXAETBLSA-N 512.429 4.532 30 40 KJEB CCOC(=O)c1ccc(COc2c(/C=N\N[C@H](O)COc3ccc([C@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)cc(Br)cc2OC)cc1 408946038 HZXQPRSOVLYOKK-CERVVBPASA-N 755.619 4.734 30 40 KJEB CCc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(I)c(OCc4ccccc4C#N)c(OC)c3)C2=O)cc1 408985249 WAKDYRINCQZIHP-UUYOSTAYSA-N 607.404 4.979 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)c(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 408986140 LSQWUKKNUCTLMI-QPWQWLJXSA-N 660.546 4.618 30 40 KJEB C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(OC)cc2)C1=O 409160816 XHTCDKCCBVQHRP-XDHOZWIPSA-N 503.374 4.698 30 40 KJEB CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(=O)OC 409290448 SXEYQCCRDGUYMG-UHFFFAOYSA-N 642.288 4.894 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCC(=O)OCC 409327313 SCQLYOAWZZPQGF-UHFFFAOYSA-N 550.837 4.988 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1O[C@@H](C)C(=O)OC 1531236153 QWVCESZKTOVQPJ-XIXVAHAYSA-N 506.784 4.587 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OC(C)C)c(OC)c1 1531255836 SCQKRNGMPSQBLX-WMMPRDMWSA-N 530.419 4.894 30 40 KJEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 1413515 SQCPLVHXJOHYDO-AREMUKBSSA-N 510.546 4.784 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C 1458596 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CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1C 102878216 DCAROOLNIOJCSO-CZNAVJSXSA-N 540.657 4.573 30 40 KJEB 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)c(C)c1 226820537 ALXRYZSTWVMTRR-XTORGCHPSA-N 600.807 4.579 30 40 KJEB COc1cc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCCCC3)[nH]2)ccc1OC(=O)c1ccccc1 408724230 IJBLSFBULAEQPN-TWKHWXDSSA-N 523.597 4.701 30 40 KJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)c(OC)c(I)c1 408795996 WWCBNEBAPYAVIL-KRWDZBQOSA-N 566.189 4.804 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1Cl 408831298 QNJGOYSYOQKXJQ-XXMKCSCWSA-N 585.509 4.904 30 40 KJEB 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(c3ccccc3Cl)C(=O)[C@@H]12 408866230 GEQVAWMHYCEIHW-PVLRERJCSA-N 574.036 4.684 30 40 KJEB C#CCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1OCC 408878779 BBJYQXNXHBCLKL-UNOMPAQXSA-N 580.375 4.516 30 40 KJEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OC)c(OS(=O)(=O)c4ccc(C)cc4)c3)S2)cc1 408897644 ZFAYNOUPEQKAJH-HAHDFKILSA-N 510.593 4.672 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cn(CC#N)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OCC)cc1 408916503 XPCMDMJYNKGQLO-ZRYJBNJPSA-N 588.689 4.813 30 40 KJEB C=CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1OC(C)C)C(C(=O)OCC)=C(C)N=2 408946999 ZZRVBMAQDSNSEO-SJJVXOANSA-N 553.080 4.804 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2cccc3ccccc23)c1C 408956327 REAFXTFIHGKNQQ-IOGMQTGMSA-N 611.699 4.768 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCc2ccc(F)cc2)c(OCC)c1 408958964 XPOXPKAERJXFSF-JKFHCYMESA-N 671.122 4.977 30 40 KJEB CCOc1cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccc(I)cc1 408959123 YJPJGFNKFNEBSE-POTNBDKBSA-N 744.583 4.789 30 40 KJEB 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)cc1OCC 409035195 JDNSFIBZZRULDX-PRLWALMFSA-N 625.143 4.658 30 40 KJEB C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)c1 409041834 VVSHTHZDXAKRIP-MKWGYRPRSA-N 553.080 4.805 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)Nc1ccccc1F 409281714 NXNCZKNPVPCBLZ-UHFFFAOYSA-N 568.359 4.668 30 40 KJEB NC(=O)COc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1Cl 409285732 YGFOTJRVSMCYFX-UHFFFAOYSA-N 507.333 4.863 30 40 KJEB COC(=O)COc1c(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409288313 GAGIUDOPANMCLR-UHFFFAOYSA-N 577.347 4.914 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@H](C)CC)c([N+](=O)[O-])c1 409290668 ADKOUWMZLBIYMI-CYBMUJFWSA-N 503.353 4.698 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(-c2ccc([N+](=O)[O-])cn2)c2ccccc12 409292939 IVZDFTLUFOJWIA-UHFFFAOYSA-N 517.343 4.905 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1O[C@H](C)C(=O)OC 409325751 AOUIUEHVYPGZPP-CYBMUJFWSA-N 551.235 4.697 30 40 KJEB CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCC(=O)Nc1ccccc1F 409369667 DQZFOVVUBWMBDV-UHFFFAOYSA-N 504.558 4.943 30 40 KJEB C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 8407387 JMFBHTWRSFORRR-XOYGFPHKSA-N 603.922 4.788 30 40 KJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@@H]1c1ccc(Br)cc1 8922615 GNWVMMMETYPIPQ-WOOAAIBNSA-N 506.466 4.676 30 40 KJEB N#Cc1ccccc1COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1 9056462 ZDNSNBQVMFJRPB-WSDLNYQXSA-N 502.324 4.566 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 33724844 KDVBNVSHZGBCCG-QGZVFWFLSA-N 514.051 4.585 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccc([N+](=O)[O-])c4)[C@@H]3c3ccc(OC)c(OC)c3)c2c1 59091367 WFXVGEHVMURYRR-MHZLTWQESA-N 557.559 4.923 30 40 KJEB O=C(N1CCOCC1)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F 68575701 SDCKSDMRHLPCBU-POYBYMJQSA-N 565.176 4.718 30 40 KJEB O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1 97979370 MSDLKIQEZAQIPK-UHFFFAOYSA-N 546.605 4.541 30 40 KJEB COc1ccc(NC(=O)C[C@H]2S/C(=N/S(=O)(=O)c3ccc(Cl)s3)N(c3ccccc3)C2=O)cc1 100975582 BOXAPZQVIVQUNR-RXYYWTOOSA-N 536.056 4.632 30 40 KJEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCOC)ccc1O 102925605 KDQBYKAXIQZCPW-UUALVTFQSA-N 517.578 4.746 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccc(OCC)c5ccccc45)c(=O)n32)cc1 106649851 HLCRQRMFDSSSSN-HSUOJCLFSA-N 554.668 4.915 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@H](C)NC(=O)c1ccccc1C 107674817 DWTCPJPUWXAXNX-INIZCTEOSA-N 500.024 4.656 30 40 KJEB Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=C(C(=O)c3ccccc3)C=CN1[C@H]2C(=O)c1ccc(Cl)cc1 253487316 INJJCBQCYWVAOD-YIPNQBBMSA-N 567.985 4.935 30 40 KJEB CN1C(=O)/C(=C/c2cc(Br)c(O)c(I)c2)S/C1=N/c1ccc(C(=O)O)cc1 408798694 WOGPZMKCEZBPAE-NRNLIPJVSA-N 559.179 4.691 30 40 KJEB COc1ccc(S(=O)(=O)N/N=C/c2cc(Br)c(OCc3ccc(C)cc3)c(OC)c2)cc1OC 408862582 HMJOIEOOFPSNNT-VULFUBBASA-N 549.443 4.675 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Cl)ccc3OCC#N)c(=O)n2[C@H]1c1cccs1 408916405 XDYXQMMEJSPEOG-YVVITCHPSA-N 562.072 4.553 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2cccc3ccccc23)cc1 408941292 CSVKHNKQPLQZEJ-FXYKXUDXSA-N 624.694 4.939 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc(F)cc2)c(Br)c1 408948031 KBXWZYSMGAHQBN-CFXZTRMJSA-N 671.520 4.688 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(Br)c(O)c(OCC)c2)C1=O 409008266 XLSQLDVCVKZVFT-PDGQHHTCSA-N 532.412 4.723 30 40 KJEB Cc1ccc(S(=O)(=O)Oc2ccccc2C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1 409065386 LHSMIEIPVWTEOH-UHFFFAOYSA-N 535.618 4.651 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(OCC)c1OCc1ccc(F)cc1 409071606 KOKWFWWDYZEBDM-BUVRLJJBSA-N 516.525 4.904 30 40 KJEB Cc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(OCC(N)=O)cc1 409279500 HBWDMQSKCHBBIV-UHFFFAOYSA-N 550.457 4.610 30 40 KJEB COC(=O)COc1ccc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc1OC 409286830 QWKPOXVGUAGOMZ-UHFFFAOYSA-N 529.593 4.947 30 40 KJEB COc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OCC(=O)Nc1ccc(F)cc1 409292606 HMGPIPVLKZRVNE-UHFFFAOYSA-N 539.361 4.515 30 40 KJEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC#N 409293187 XEPMBJDRDPPJDO-UHFFFAOYSA-N 534.208 4.667 30 40 KJEB COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1O[C@@H](C)C(=O)O 409299350 ZKHCBCVSJHORPF-LBPRGKRZSA-N 536.810 4.853 30 40 KJEB O=C(COc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-])N1CCOCC1 409323342 NJEANTLEWYMISC-UHFFFAOYSA-N 632.899 4.888 30 40 KJEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 409360582 BBIPJXUPBOAIRC-UHFFFAOYSA-N 529.734 4.887 30 40 KJEB COc1cc2c(cc1[C@@H]1C3=C(CC(C)(C)CC3=O)N=C3N=C(SC)NN31)[C@H](C)CC(C)(C)N2C(C)=O 1740816608 MZURXMLXABBANA-QKFKETGDSA-N 509.676 4.927 30 40 KJEB O=C(CSc1nc2ccc(/N=C/c3ccc(Sc4nnnn4-c4ccccc4)o3)cc2s1)N1CCOCC1 2187607 WEVXXMJSCKJZNA-CVKSISIWSA-N 563.690 4.718 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(CC)CC)cc1OCC 20391972 CSYSZSICDFKFPF-WTYVLRPYSA-N 534.653 4.894 30 40 KJEB COC(=O)COc1ccccc1/C=C1/S/C(=N\c2ccccc2)N(Cc2ccc(C(=O)O)cc2)C1=O 96006178 XZBZNQIVOCPDSS-MTJRWTQQSA-N 502.548 4.741 30 40 KJEB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl 101315975 WFOYTGZTVWRXRJ-PITQIPGUSA-N 584.547 4.731 30 40 KJEB O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3[C@@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 229625762 RGLJPLOSORMVDC-RSYZFUPGSA-N 526.951 4.857 30 40 KJEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nc(=Nc4ccccc4)nc(N4CCOCC4)[nH]3)c2C#N)C1 408544393 STFOAGBFWFBXFR-GOSISDBHSA-N 563.753 4.689 30 40 KJEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(I)c1OCc1ccc(C)cc1 408750550 ORFZFIPWIOKBHF-MYKKPKGFSA-N 518.311 4.936 30 40 KJEB C#CCOc1c(Br)cc(Cl)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1Cl)C(C(=O)OCC)=C(C)N=2 408836130 ZJBLDBLTOFJMJM-AFHVAHMMSA-N 606.325 4.880 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc(OCC)c1OCc1ccc(I)cc1 408902735 QRNZDERUACPOGX-KGENOOAVSA-N 588.467 4.810 30 40 KJEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N(CCCOC)C2=O)cc(Cl)c1OCC(=O)O 408931692 PAJASYQFEZAMNB-CIYOPZFMSA-N 504.992 4.843 30 40 KJEB C=CCc1cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccccc1 408943404 FQCRFHFKHSSKHD-DZGMDEQZSA-N 614.699 4.515 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2cccc3ccccc23)c(OC)c1 408953793 PBCOPUORIVMSLI-MRWDSPLUSA-N 654.720 4.948 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1c(OCc2ccc([N+](=O)[O-])cc2)ccc2ccccc12 408959186 YQTIFNVVOHKLHD-SYPGRHFVSA-N 669.691 4.848 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(Br)cc(Cl)c2O)C1=O 409007464 QJUVLLNLXFHXML-SXGWCWSVSA-N 522.804 4.978 30 40 KJEB C=CCc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 409071225 ISEFOOHWXBEHGE-NWGMWSOJSA-N 512.540 4.509 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1OCc1cccc(F)c1 409076124 YAYPNCNIPRKFME-OEAKJJBVSA-N 531.496 4.716 30 40 KJEB COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccccc4C#N)o3)C2=O)ccc1Cl 409175620 TUSBAFBMDOQKPZ-SRZZPIQSSA-N 521.938 4.933 30 40 KJEB COC(=O)COc1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1I 409298143 YIGZWAHKGUERGB-UHFFFAOYSA-N 609.376 4.857 30 40 KJEB C=CCc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@@H](C)C(=O)O 409305844 NQOZJZARLVWNSX-HNNXBMFYSA-N 528.403 4.754 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(N)=O)c(Br)c1 409309297 FFDMYGIOZDVYSA-NSHDSACASA-N 570.669 4.835 30 40 KJEB C=CCc1cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc(OCC)c1O[C@@H](C)C(=O)O 409311133 DMLPXTHVZYIFAF-INIZCTEOSA-N 542.430 4.973 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC(C)=O)cc1Br 409322240 LGJAJLJJIPTNOA-UHFFFAOYSA-N 537.208 4.690 30 40 KJEB COc1cc(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1O[C@@H](C)C(=O)O 409400611 ACCINFVIQBSSKN-HNNXBMFYSA-N 522.355 4.569 30 40 KJEB COc1cc([C@H](CC(=O)NCC#N)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc(OC)c1OC 1547138785 GUXUQABZUVLHFP-CVDCTZTESA-N 594.661 4.767 30 40 KJEB biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@@H]1c1ccc(C)cc1 8416056 ATVDKADAJXXQMZ-RMUDUWAUSA-N 503.595 4.718 30 40 KJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1OC 19892240 OVAAZESDHZPRSU-MMTVBGGISA-N 521.610 4.654 30 40 KJEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@@H]3c2ccccc2)cc(OC)c1OC 22822000 ZBQVPENSVZGYDU-SPLOXXLWSA-N 500.477 4.738 30 40 KJEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1 33834446 HCPLBKQSEOCQFM-ORPRQENYSA-N 511.562 4.615 30 40 KJEB COc1ccc(OC)c([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1 35147283 RRENTURPQIEKCO-MYLCPLCOSA-N 529.589 4.942 30 40 KJEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl 101315976 WFOYTGZTVWRXRJ-UXXJNNTFSA-N 584.547 4.731 30 40 KJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2cc(Br)c(O)c(OC)c2)nc1C 102895154 CJOOJLUMZZTLQU-VWSPMGKWSA-N 615.458 4.665 30 40 KJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(C(C)C)cc2)nc1C 102896434 XGGLHDKLUPFSFZ-MOBKVPTQSA-N 534.590 4.759 30 40 KJEB COc1cc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC 102925768 XFKVLJJTFKIAFL-TXTDGAROSA-N 560.647 4.583 30 40 KJEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc24)C(C(=O)OCC)=C(C(F)(F)F)N=3)cc1 103841391 JRSQQRYZUXTYDB-FGSNJIQSSA-N 592.595 4.515 30 40 KJEB COc1ccc(N=C2NC(=O)/C(=C\c3cc(I)c(O)c(I)c3)S2)cc1 408966866 QXUHUPZHVVICAD-RIYZIHGNSA-N 578.169 4.502 30 40 KJEB C=CCc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1 409071875 SQDJWJBHSIWRSL-CAUNFOBBSA-N 525.579 4.689 30 40 KJEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Br)c1OCc1ccc(C(=O)O)cc1 409072272 URQHPYJKZSBFOE-BRJLIKDPSA-N 515.320 4.874 30 40 KJEB CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2cn(CC(=O)N3CCOCC3)c3c(CC)cccc23)C1=O 409142655 AQVWFHWPWDLWSU-UQQQWYQISA-N 575.687 4.615 30 40 KJEB COc1cccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCCN(C)C)c1OC 9271565 NNGQFFMSHAGOOF-VWLOTQADSA-N 510.631 4.577 30 40 KJEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)cc1OCC 9374634 MLKXVFYBLDRBEP-DWXRJYCRSA-N 509.599 4.812 30 40 KJEB COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3OC)CC(=O)N2Cc2ccc3c(c2)OCO3)cc1 12628604 UEUVCNRYANTDMO-CSGLMTGXSA-N 519.579 4.593 30 40 KJEB CCOc1cc(Br)c(Br)c(/C=N/c2ccc(NC(=S)NC(C)=O)cc2)c1O 16688127 WTLTXBHRFZFJQK-ZVBGSRNCSA-N 515.227 4.899 30 40 KJEB CCOC(=O)C1=C(C)N=C2S/C(=N/Nc3ccc(Br)cc3)C(=O)N2[C@H]1c1ccc(OC)cc1 100058398 HNEGEOARFDILEE-GNOYWZPDSA-N 529.416 4.707 30 40 KJEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3cc(OC)ccc3OC)sc2c1 102879439 CWGSEAXRAMUGOQ-MOBKVPTQSA-N 506.536 4.932 30 40 KJEB CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)ccc1OCc1ccccc1 102887337 OTEGWKLPVKLPCG-ICQXDZJJSA-N 556.659 4.971 30 40 KJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1OCC 102930952 DBUBLDZYZCQOBB-JLPDLQRYSA-N 531.609 4.516 30 40 KJEB C[C@@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)[C@H](C)C1 163527377 CJOQVCNCIZFZAE-RILDQMMFSA-N 679.756 4.809 30 40 KJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(I)c(OCC#N)c(I)c1 408791983 GCUKLDKJZBOMNE-SFHVURJKSA-N 638.199 4.540 30 40 KJEB C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1OC 408825596 KJQYKOOPSJZEBU-MKWGYRPRSA-N 627.557 4.921 30 40 KJEB C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)cc1OC 408825933 BKKZNDXYKQNDLH-FNGUVFISSA-N 655.876 4.777 30 40 KJEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1 409110727 YGPGKEGZFJLVDM-UHFFFAOYSA-N 542.455 4.507 30 40 KJEB COc1cc(/C=C2/S/C(=N/Cc3ccccc3)N(Cc3ccccc3)C2=O)ccc1OCC(=O)N1CCOCC1 409152726 JXFFDRZFYDADLW-OVENYABFSA-N 557.672 4.606 30 40 KJEB CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(=O)O 409277368 ACTLNDTVOUYKKW-UHFFFAOYSA-N 581.261 4.963 30 40 KJEB COc1cc(Cl)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1O[C@H](C)C(=O)O 409298078 VYFAUBFJJMKHIY-GFCCVEGCSA-N 536.810 4.853 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(OCC(N)=O)cc2)c1C 409312279 KITHQOINLGUHJY-UHFFFAOYSA-N 550.457 4.655 30 40 KJEB CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)ccc1OCc1ccccc1C#N 409378998 UBXLDCAOIKWLRM-BUVRLJJBSA-N 511.603 4.930 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)OC 1531268665 URRDVTFMKPYLER-LPUHGPTISA-N 551.781 4.668 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1OCC(=O)OC(C)C 1531303613 XVHUFRATGAFNIB-GRJIBALVSA-N 543.462 4.951 30 40 KJEB 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 20219166 KIFXXIICNRKANK-XMMPIXPASA-N 509.647 4.636 30 40 KJEB COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 97954058 MRDBGGJXCUCWNU-DEOSSOPVSA-N 530.558 4.868 30 40 KJEB CC(C)CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)c1 102076875 JZKNUPLVNGVGEJ-UUALVTFQSA-N 514.578 4.900 30 40 KJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1C 102878144 PWLLKKNBIHDREC-CJJGVWJISA-N 510.631 4.565 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccccc2F)nc1C 102888844 NANSRCXNNXDGST-RQBWANKVSA-N 522.554 4.717 30 40 KJEB N#CCCN(CCC#N)S(=O)(=O)c1ccc(Nc2ccc(O)c3c2C(=O)c2c(O)ccc(Nc4ccc(S(=O)(=O)N(CCC#N)CCC#N)cc4)c2C3=O)cc1 150382750 JHMQQUYRSOPIRG-UHFFFAOYSA-N 792.856 4.997 30 40 KJEB C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)OCC)=C(C)N=3)cc1I 163981236 CWMOHQSEJTWIIZ-XOYGFPHKSA-N 742.373 4.581 30 40 KJEB CC(=O)C1=C(C)N=c2s/c(=C/c3cccc(O)c3)c(=O)n2[C@H]1c1ccc(-c2ccc(Br)cc2)o1 408730395 QLCVLWUKVDLPOK-JGTYQCAFSA-N 535.419 4.552 30 40 KJEB COC(=O)C1=C(C)N/C(=C/c2ccc(CN(Cc3ccc(Cl)cc3)S(=O)(=O)c3ccc(Cl)cc3)o2)C1=O 408838009 QGTBOGJWCQUVID-YDZHTSKRSA-N 561.443 4.938 30 40 KJEB C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1I 408870802 WVMWQPVJSHMDCA-WQRHYEAKSA-N 538.338 4.670 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4C#N)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409037274 TTWLADBSCRIVMK-XCHCAXAGSA-N 711.793 4.598 30 40 KJEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(OC)c(OCc3ccccc3C#N)cc2Br)C1=O 409081500 PRLPDTFRXKTZPW-NHDPSOOVSA-N 571.449 4.866 30 40 KJEB CCOc1cc(/C=N\Nc2nc(=Nc3ccccc3)nc(N3CCCC3)[nH]2)ccc1Oc1ccc([N+](=O)[O-])cn1 409207326 VGWLTHGXCDFZSV-RHANQZHGSA-N 541.572 4.578 30 40 KJEB Cc1ccc(NC(=O)COc2cc(N(C)C)ccc2C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1 409275867 MFXXDBKUYRMDNW-UHFFFAOYSA-N 548.441 4.742 30 40 KJEB CCOC(=O)COc1c(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409282741 NRDSASZFCRKSCD-UHFFFAOYSA-N 542.504 4.551 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1ccc2c(c1)OCO2 409284577 RPCTVWXGGLYDGD-UHFFFAOYSA-N 551.353 4.820 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(=O)Nc1cccc(F)c1 409305650 NHTXSGBHNWGARF-UHFFFAOYSA-N 552.404 4.572 30 40 KJEB C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1[C@@H](C)NC(=O)c1ccccc1 409352153 YXHIMTRFVKDKAU-QGZVFWFLSA-N 504.641 4.809 30 40 KJEB Oc1c(I)cc(I)cc1/C=N/Nc1nc(Nc2cccc3ccccc23)nc(N2CCOCC2)n1 8427485 SINMVHNXSSRVNR-MZJWZYIUSA-N 693.287 4.966 30 40 KJEB CCOC(=O)c1sc(NC(=O)c2cc(Br)cc(Br)c2OC)c(C#N)c1C 8901318 PIXOUEDEATVRJJ-UHFFFAOYSA-N 502.184 4.891 30 40 KJEB O=C1/C(=N\Nc2ccc([N+](=O)[O-])cc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1nc(-c2ccccc2)cs1 8916059 QLOAOYGVNXILTG-QYQHSDTDSA-N 513.495 4.846 30 40 KJEB COc1cccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1OC 20130383 DRTWVYAWCLDIPI-YYULODDRSA-N 509.624 4.849 30 40 KJEB COc1ccc(-c2nc3sc4c(-c5ccc(Cl)cc5)c(C#N)c(N)nc4n3c(=O)c2C#N)cc1OC 24718299 KOBLFEUMLHDMSV-UHFFFAOYSA-N 514.954 4.634 30 40 KJEB biogenic C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 34719635 LIHQOAJVJLPZGU-INIZCTEOSA-N 500.024 4.656 30 40 KJEB O=[N+]([O-])c1ccc(/C=N/Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(OC(C(F)(F)F)C(F)(F)F)n2)cc1 101415765 CCDPWGXQBOGIAY-JQAMDZJQSA-N 546.344 4.750 30 40 KJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)c(C)c3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C 101928999 KSDXIKVDNWRPNZ-JBCNATCCSA-N 551.577 4.868 30 40 KJEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)ccc1OCc1ccccc1 102869407 GMFUNKUDXKJXCX-KFLIVHAJSA-N 614.695 4.580 30 40 KJEB C=C(C)C(=O)OC1C[C@@H](C(O)(C(F)(F)F)C(F)(F)F)C[C@@H](C(O)(C(F)(F)F)C(F)(F)F)C1 103548390 ICURIFUTRQEJPA-JVHMLUBASA-N 500.276 4.602 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 108101471 MLWCRMWVSCPNDU-UHFFFAOYSA-N 534.867 4.849 30 40 KJEB COC(=O)[C@]1(C#N)[C@H](c2ccc(OC)cc2)[C@H](C(=O)c2ccc(OC(C)=O)cc2)N2c3ccccc3C=C[C@H]21 253487476 KUCUPZPBWTYCCF-INXMUBLWSA-N 522.557 4.554 30 40 KJEB C#CCOc1c(Br)cc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2cccc(C)c2)cc1OC 408565447 BXCYZYMDTIMOIJ-HXUWFJFHSA-N 517.405 4.777 30 40 KJEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)cc1OCC 408800033 MYZVMRNDCRDAML-GZTJUZNOSA-N 546.361 4.538 30 40 KJEB COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc(I)c1OCc1ccccc1C#N 408915818 ZNWMNLXPOHDKGD-AWQFTUOYSA-N 597.340 4.556 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc24)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC 409098765 PFSJYNGLXZAAAU-BFOKUZPWSA-N 630.166 4.939 30 40 KJEB 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(c3ccc(Cl)cc3[N+](=O)[O-])C(=O)[C@H]12 409219477 NBHGVPNJNBMCEW-COTMZEBMSA-N 633.060 4.982 30 40 KJEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OCC(=O)OC 409293218 JQVBBONIOLXBAA-UHFFFAOYSA-N 632.103 4.825 30 40 KJEB COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)OC(C)C 409298282 YVMSJVYNCPTSAM-UHFFFAOYSA-N 516.392 4.504 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)Nc2ccccc2)c(OC)c1 409301788 CEQFHZUWGAVWJT-UHFFFAOYSA-N 535.398 4.630 30 40 KJEB CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(=O)OC 409302547 FICQZZHIYCDHDQ-UHFFFAOYSA-N 536.810 4.769 30 40 KJEB NC(=O)COc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1Br 409302598 FNFZXNQRGXCYSI-UHFFFAOYSA-N 545.315 4.591 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O[C@H](C)C(=O)OC 409314355 RAOWNFJGNRCOHJ-HZPDHXFCSA-N 529.435 4.561 30 40 KJEB C=C1[C@@H]2[C@@H](OC(C)=O)[C@H]3CC(=O)C(C)=C([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(C)[C@H](OC(C)=O)C[C@H]1OC(=O)/C=C/c1ccccc1)C3(C)C 1078028657 SLJNSLIEGINNEE-SMNNSWTESA-N 664.748 4.866 30 40 KJEB biogenic CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)OC(C)C 1531258459 GGPLURMSHKCDEI-KBKYJPHKSA-N 565.808 4.886 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(OCC(=O)OC)c(I)c1 1531347559 NYGBZLUHWZENML-KIBLKLHPSA-N 710.104 4.755 30 40 KJEB COc1ccc(CCC(=O)N[C@@]2(C(F)(F)F)C(=O)N(CCc3ccc(F)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 2429311 NAMSIGDMXGSMOZ-MUUNZHRXSA-N 546.561 4.912 30 40 KJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@@H]3c2ccc(OC(F)(F)F)cc2)cc1OC 18200288 KQPKJDBUFRGCHA-VBKZILBWSA-N 501.461 4.989 30 40 KJEB C=C1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](CN(CCCN4CCOCC4)Cc4cccc(OC)c4OC)[C@@H]3C[C@@H]12 36507495 VPSXFBMPWJDTHT-LGYWSLSYSA-N 526.718 4.542 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc([N+](=O)[O-])cc4)[C@@H]3c3ccc(O)c(OC)c3)c2c1 59091463 IIPCWURBZPZTAD-SANMLTNESA-N 543.532 4.620 30 40 KJEB C=CCOc1c(I)cc([C@H]2NC(=O)NC(C)=C2C(=O)c2ccccc2)cc1I 97960002 LPWMKVUOASAWTA-GOSISDBHSA-N 600.194 4.971 30 40 KJEB CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1 97960314 CFPAPMINBWVLBB-HAIIOQGTSA-N 591.642 4.739 30 40 KJEB O=C(/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 97983870 UDKKEKOUDWQYKB-GNVQSUKOSA-N 600.482 4.899 30 40 KJEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(CC)CC)c1 102646269 KWNMHVMYSONOAE-HGZLRSGXSA-N 506.643 4.952 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 408777695 GFDZATSFBFRSHD-ZUXOAJPSSA-N 563.679 4.961 30 40 KJEB C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(I)cc3)c(OCC)c2)C1=O 408917502 VVDVLKFOISAZII-DEDYPNTBSA-N 519.360 4.938 30 40 KJEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 408987769 RCCHIOIMCLVDOS-AHQATDLNSA-N 585.081 4.610 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCc4ccccc4C#N)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409032160 KYYCWUJIIRGNAS-PANBRXNZSA-N 791.633 4.870 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(OC)c1OCc1ccc(F)cc1 409070782 ZGOKQINHNZOEKM-BUVRLJJBSA-N 516.525 4.817 30 40 KJEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3ccccc3C#N)c(I)c2)C1=O 409076252 ABANOXVVHFUNDT-NDENLUEZSA-N 588.423 4.700 30 40 KJEB C=CCN1C(=O)S/C(=C/c2cc(I)c(OCc3ccccc3C#N)c(OC)c2)C1=O 409104767 FJLCCZNBWGETLD-YBFXNURJSA-N 532.359 4.973 30 40 KJEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)OC(C)C 409282663 PHPLTTIQHAENBQ-UHFFFAOYSA-N 507.587 4.674 30 40 KJEB C[C@H](Oc1ccc(Cl)cc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O)C(=O)O 409298819 PKSANRQDQUREIC-LBPRGKRZSA-N 506.784 4.844 30 40 KJEB C[C@@H](Oc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-])C(=O)O 1531216032 VHXMOXLIUSXLID-DSJWRSODSA-N 551.781 4.752 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(OCC#N)c(OC)c1 1531347549 NEFDLJBQXSRWOC-LGJNPRDNSA-N 595.235 4.899 30 40 KJEB COc1cc(/C=C/C(=O)Nc2cc(Cl)ccc2C#N)cc(S(=O)(=O)N2CCc3ccccc32)c1OC 3222392 DOUCVGXRRIHFFM-JXMROGBWSA-N 523.998 4.632 30 40 KJEB CC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 6237826 CITALNPRCVNXIR-KEQCBNTKSA-N 563.035 4.712 30 40 KJEB O=C(O)c1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccc(F)cc3)/C(=N/c3ccccc3F)S2)cc1 9234187 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4.589 30 40 KJEB C[C@]12C=C/C(=N/OCC(=O)NCC3CCC(C(=O)O)CC3)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 118918903 NTTXCEDJMLRTGI-DDWKOPMASA-N 512.691 4.856 30 40 KJEB C[C@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)[C@@H](C)C1 150389853 CJOQVCNCIZFZAE-XBJOCOQJSA-N 679.756 4.809 30 40 KJEB CCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(C#N)cc3)c(OC)c2)C1=O 205690336 RCNWQFKGUCMAPA-VXLYETTFSA-N 531.384 4.508 30 40 KJEB CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 252515288 IEXBJCLBUPDQIA-WAOWUJCRSA-N 514.825 4.505 30 40 KJEB C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCC 408810572 UDXBHAHNOYFDFX-RIYZIHGNSA-N 585.181 4.675 30 40 KJEB C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccc(Cl)cc1)C(C(=O)OCC)=C(C(F)(F)F)N=2 408830333 MFFKQBUYMXMZFO-CKNGIZQFSA-N 548.970 4.559 30 40 KJEB Cc1nnc(S)n1/N=C/c1cc(I)c(OCc2ccccc2)c(I)c1 408858016 IHDRQOFNNHMYBG-AWQFTUOYSA-N 576.201 4.546 30 40 KJEB CCOc1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc(Br)c1O 409083967 WOEAJIKAEQXBRG-CFADGJLPSA-N 517.379 4.780 30 40 KJEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Br)c1OCC(=O)Nc1ccc(C)cc1 409358512 LAUSCXAOESEZGZ-UHFFFAOYSA-N 616.266 4.844 30 40 KJEB C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(Br)c(Cl)c1 409361515 SWXSBLJEQNFIIM-UHFFFAOYSA-N 534.867 4.849 30 40 KJEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCc1ccccc1Cl 409403916 JMBDLRCVVFODCZ-LATRNWQMSA-N 515.791 4.831 30 40 KJEB COc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1OC(=O)c1ccc(F)cc1 6906795 CBOPFPPXFCBOLW-NDZAJKAJSA-N 533.608 4.665 30 40 KJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1OC 9073696 GXZRKFRPTRBGNX-SBXHHDGASA-N 501.023 4.901 30 40 KJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2cccc(O)c2)cc1 101288331 JJRYOAFPEGKDEB-MRJHHRETSA-N 520.563 4.525 30 40 KJEB CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1OC 102655253 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COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 9044957 RUDXPPCLTHBFGI-VWLOTQADSA-N 527.614 4.670 30 40 KJEB biogenic O=C(/C=C/c1cccc([N+](=O)[O-])c1)/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21 13305270 ZENHCJMQCSOUSH-KPSTZBGQSA-N 510.291 4.642 30 40 KJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(Br)cc2)cc1 20264927 ZMUXSTNNYFJCIX-QFIPXVFZSA-N 501.421 4.768 30 40 KJEB CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 32502627 FHLAMJWKRDNAAB-DKMLNRGDSA-N 511.713 4.547 30 40 KJEB CC(C)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 101302583 XGAFBAQJDBRSKW-QQILVJHLSA-N 557.738 4.547 30 40 KJEB Cc1ccccc1OCCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)cc1 102502236 UQDVHNHUBNOYMD-ONQGDUAMSA-N 518.585 4.575 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OCC)c3)c(=O)n2[C@H]1c1cccc(OC)c1 103903676 XASUIOLLBMABRE-IVQFASICSA-N 609.704 4.656 30 40 KJEB C=CCOc1c(I)cc(/C=C(\Sc2n[nH]c(CCC)n2)C(=O)O)cc1I 408631650 KYYOWBPWFSUFHB-LCYFTJDESA-N 597.216 4.749 30 40 KJEB O=C1NC(=Nc2cccc(Br)c2)S/C1=C\c1cc(I)c(O)c([N+](=O)[O-])c1 408740002 CJBQCEPRIHTKKN-MLPAPPSSSA-N 546.140 4.559 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc(OCC)c1OCc1ccc(Br)cc1 408902346 HTZDGPNCDFRPBH-KGENOOAVSA-N 541.467 4.968 30 40 KJEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N(C(C)C)C2=O)cc(Br)c1OCC(N)=O 408906142 HSWBEZAWJARCOG-FXDVSAFYSA-N 518.433 4.724 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1cccs1 408915679 QNUHMNCNPYNJEG-GJISQHIDSA-N 683.549 4.513 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Cl)ccc1OCc1ccccc1F 408959218 YTIOKGQMEUFKOG-QBJCGTOJSA-N 627.069 4.579 30 40 KJEB NC(=O)COc1c(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409288294 FUXDLMLIYAXGHB-UHFFFAOYSA-N 596.781 4.880 30 40 KJEB COC(=O)COc1c(OC)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409303180 LZSSMQCOXPHWSR-UHFFFAOYSA-N 573.400 4.558 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(O[C@@H](C)C(=O)OC)c(OC)c1 409313749 PKROLSHWURCEAE-AWEZNQCLSA-N 642.288 4.937 30 40 KJEB CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409322220 LDDSUIBXBMYDHQ-HUUCEWRRSA-N 545.390 4.793 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)C(=O)OCC)c(OCC)c1 1531342991 YELRYSBZNUHOSJ-WJGWSCHNSA-N 530.419 4.723 30 40 KJEB COc1ccc([C@@H](N/C=C2\C(=O)C[C@@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2=O)C(C)C)cc1OC 1547139409 PMVKEWOUFSBSHJ-NFHYXTGGSA-N 558.027 4.737 30 40 KJEB COc1ccc(Cc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@H]4c2ccc(OC)c(OC)c2)cc1OC 1873422 NDQXMVYPKJNJEU-AREMUKBSSA-N 556.619 4.917 30 40 KJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(F)c1 19892623 ATJOUKNJLMUATH-HRFSGMKKSA-N 509.574 4.784 30 40 KJEB COc1cccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1OC 20130376 DRTWVYAWCLDIPI-DPOKWSEZSA-N 509.624 4.849 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc([N+](=O)[O-])cc4)[C@H]3c3ccc(O)cc3)c2c1 35165396 ASHGAZZWBOXEPM-RUZDIDTESA-N 513.506 4.611 30 40 KJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2cccc(Cl)c2)nc1C 97955779 FKTLDHBVVRCUKA-ODXCJYRJSA-N 524.982 4.998 30 40 KJEB C=C(C)COc1ccc([C@@H](CC(=O)OC)c2c(O)cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)cc1OC 97971985 IZGIOQFBNMDPOG-QGZVFWFLSA-N 564.543 4.647 30 40 KJEB biogenic C[C@H]1C[C@H](C)CCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(Sc2nccn2C)c([N+](=O)[O-])c1 100152965 QJMBOOLWYLECBB-GEJBHLAJSA-N 573.657 4.643 30 40 KJEB C=CCn1c(SCC2=C(C(=O)OCC)[C@@H](c3ccco3)NC(=O)N2)nc2sc(-c3ccccc3)cc2c1=O 102220314 NTBVHRWBWXUDHS-JOCHJYFZSA-N 548.646 4.867 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@@H]2c2cccc(Cl)c2)nc1C 102866925 HIZVPRMCCAUUGQ-NHFXJNLRSA-N 540.981 4.679 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C 112264324 GQWIBDMDYIHQSR-UHFFFAOYSA-N 535.413 4.648 30 40 KJEB CC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n2[C@H]1c1ccc(-c2ccc(Br)cc2)o1 408729461 FLRNIHRQUPYRRL-JGTYQCAFSA-N 535.419 4.552 30 40 KJEB C#CCOc1c(I)cc(I)cc1/C=c1\sc2n(c1=O)[C@H](c1cc(OC)c(OC)cc1Br)C(C(=O)OCC)=C(C)N=2 408766712 DMBQLZBIRVJZCC-QZMHYXCESA-N 849.279 4.799 30 40 KJEB C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)c(OCC)cc2Br)C(C(=O)OCC)=C(C)N=3)c1 409092720 VZFMJPJXTJKUGS-KEQCBNTKSA-N 613.530 4.533 30 40 KJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCC(=O)Nc1ccc(Cl)cc1 409401174 ALTHEOUKAVBLFZ-ULYJHAIXSA-N 572.843 4.660 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(OC)cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 1531317772 SWIJTRRUCMJILL-CQZTYCMPSA-N 560.445 4.902 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(OCC)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 1531384976 QCQGAXFRBDPFTL-OJPXDDBDSA-N 530.537 4.583 30 40 KJEB CC(=O)Oc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 1531385367 GZIUHWZVCONUGV-DHRITJCHSA-N 507.300 4.542 30 40 KJEB O=C(C1=C(O)C(=O)N(c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccccc1)c1ccccc1 12628488 RSMGRFSCCXMSPX-RUZDIDTESA-N 502.592 4.644 30 40 KJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@H]2c2ccc(N(C)C)cc2)cc1OC 35147298 OWRWLQIUDMFNEG-YJZYYXGHSA-N 512.606 4.990 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(OC)c(OC)c4)[C@@H]3c3ccc(O)cc3)c2c1 59090457 VCHFAVZYZNVPLN-MHZLTWQESA-N 528.561 4.720 30 40 KJEB COCCCN1C(=O)/C(=C/c2ccc(OC)c(OCc3ccccc3)c2)S/C1=N/S(=O)(=O)c1ccccc1 100974631 UVYGCGQQVRAGNT-FCLXHUHZSA-N 552.674 4.972 30 40 KJEB CC(C)CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)c1 102076630 YZYIOOQJUIFDQU-VVOYAKFZSA-N 548.680 4.579 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(OC)cc2)nc1C 102510760 MCZNVKKAQJDUOM-JBCNATCCSA-N 522.579 4.580 30 40 KJEB C=CCn1cc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)c2ccccc21 103827756 ABIFOKNQAIWPMA-USDTVRPUSA-N 571.699 4.736 30 40 KJEB C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccc(I)cc1 105008585 KGZZECZCOVSPKN-UHFFFAOYSA-N 534.423 4.995 30 40 KJEB NC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(Sc3nc4ccccc4s3)c([N+](=O)[O-])c2)CC1 150375996 YPDDYEDYHSKGFA-RWPZCVJISA-N 641.713 4.596 30 40 KJEB C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OCC)c3)C2=O)cccc1OC 408536415 ZIRAETWJQJTUFD-NDENLUEZSA-N 530.986 4.765 30 40 KJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2cccc([N+](=O)[O-])c2)c(OC)c1 408792235 JWKVTBSFJMNVCE-RUZDIDTESA-N 512.518 4.924 30 40 KJEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(Br)c(OCC(=O)O)c(OCC)c2)C1=O 408999726 VOPNRUMFINUWMU-PDGQHHTCSA-N 548.411 4.855 30 40 KJEB C#CCOc1c(Br)cc(Br)cc1/C=C1\C(=O)NC(=O)N(c2cc(Cl)ccc2C)C1=O 409046523 LBPXNTYITAJCOE-OVCLIPMQSA-N 552.606 4.852 30 40 KJEB Cc1ccc(S(=O)(=O)Oc2ccc(C3C4=C(CCCC4=O)N(CCC(=O)O)C4=C3C(=O)CCC4)cc2)cc1 409064263 CKYFVOYORJSMLD-UHFFFAOYSA-N 535.618 4.651 30 40 KJEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(Br)cc1OCC(=O)Nc1ccc(C)cc1 409106531 NVIVPQZMKLDXEE-BRJLIKDPSA-N 514.336 4.533 30 40 KJEB COc1cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)ccc1OCc1ccccc1C#N 409164551 KDHRODAKAKSCAT-SSDILRPVSA-N 568.655 4.852 30 40 KJEB 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(c3ccc(Cl)cc3[N+](=O)[O-])C(=O)[C@@H]12 409219479 NBHGVPNJNBMCEW-GDLUTOQCSA-N 633.060 4.982 30 40 KJEB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(I)c(OCc3ccccc3C#N)c(I)c2)C1=O 409236380 FQMRGBABYDDZNR-WSDLNYQXSA-N 734.288 4.886 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc([N+](=O)[O-])cc2OC)c1C 409295577 FGBKKYWTBWLEST-UHFFFAOYSA-N 524.375 4.928 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)c(Br)c1 409312599 MOFFNQWLPKVQFC-LBPRGKRZSA-N 537.208 4.781 30 40 KJEB NC(=O)COc1c(Br)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409313149 HSKOXXXFAJTSOM-UHFFFAOYSA-N 607.259 4.624 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC(C)C)c(OCC)c1 409317408 QJGFHPNOTBHHNS-UHFFFAOYSA-N 530.419 4.723 30 40 KJEB C=CCc1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)N1CCOCC1 1531318702 SMEWVCLNNDXTSP-HMNPYCRMSA-N 597.510 4.529 30 40 KJEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1 3433925 SOAOPCHLYNUYRM-UHFFFAOYSA-N 584.079 4.564 30 40 KJEB CN(C)S(=O)(=O)c1cc(C(=O)Nc2nc(-c3ccccc3)cn2/N=C/c2ccccc2)ccc1Cl 6147933 QTXKVNXOEHQWLR-JVWAILMASA-N 508.003 4.588 30 40 KJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(O)c(OC)c1 9312758 WQOIPSUXLOWSJR-CJJGVWJISA-N 510.631 4.508 30 40 KJEB O=c1c(N/N=C/c2ccc(F)cc2)nc2cccnc2n1CCNc1ncc(C(F)(F)F)cc1Cl 20218575 QFLQTRZORQKCQV-QFDQHJFZSA-N 505.863 4.556 30 40 KJEB CCCCCCCOc1ccc(C(=O)N(Cc2ccc(OC)c(OC)c2)[C@H]2CCS(=O)(=O)C2)cc1 97952956 IAFDVLFDGSUWQH-QHCPKHFHSA-N 503.661 4.883 30 40 KJEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OCC 408909660 GZZYHEPPINKGHL-MAKYVFJGSA-N 608.716 4.745 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCc2ccc(C)cc2)c(OC)c1 408954846 PMOFRKXOLKPCLX-KOMPRGEESA-N 697.583 4.866 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC 409090849 QRNOSOGABQHHAR-AQIZGWBQSA-N 645.959 4.634 30 40 KJEB CCOC(=O)COc1c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cccc1OC 409293337 HRVOWEURRJVUNL-UHFFFAOYSA-N 525.483 4.915 30 40 KJEB C#CCOc1c(I)cc(/C=C2\SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC 409339391 UUXDQJFHQOZZJT-BOPFTXTBSA-N 552.371 4.626 30 40 KJEB CCOC(=O)COc1c(I)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 1531146986 QUKQMJNVRSQYJW-PPDIBHTLSA-N 642.288 4.894 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc([N+](=O)[O-])c1OCC#N 1531258420 BOBLJYJPQBPFPL-BRJLIKDPSA-N 563.206 4.957 30 40 KJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 8934668 DFXSHWCYOXNTNX-QHCPKHFHSA-N 519.425 4.693 30 40 KJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2cccc(Cl)c2)nc1C 9239816 VNBCZPBRYVSVJE-LJQANCHMSA-N 512.971 4.991 30 40 KJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C 9993593 GAMIIYPZMFXFCJ-MHZLTWQESA-N 520.670 4.992 30 40 KJEB Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 101311814 GSJWNVWMIPDKJN-IIVWKTABSA-N 536.519 4.877 30 40 KJEB CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccncc2)c1 102607054 MSDUHSZTUJHKFG-CJJGVWJISA-N 500.551 4.654 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@H]1c1ccccc1 408726199 ACRBGQRNNIQGFU-LCQSEVKBSA-N 691.547 4.862 30 40 KJEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)c(OCC(=O)O)c(I)c3)S2)cc1 408753025 GXWDJQWDDGJDBI-SXGWCWSVSA-N 587.233 4.971 30 40 KJEB C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OC)c(OC)c1)C(C(=O)Nc1ccccc1)=C(C)N=2 408809012 GHFHXCSHSZWIBO-HDFSHUSISA-N 644.547 4.666 30 40 KJEB C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC)cc1)C(C(=O)Nc1ccccc1)=C(C)N=2 408850955 HAGHOYKDLKZSQN-PUUMDJTNSA-N 551.668 4.837 30 40 KJEB COC(=O)C1=C(C)N(c2cc(C)cc(C)c2)/C(=C/c2ccc(CNS(=O)(=O)c3ccc(C)cc3)o2)C1=O 408875691 GYMPCSUNYXEGFG-MFKUBSTISA-N 520.607 4.561 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2ccc(C(C)C)cc2)c1C 408948801 KWTBOSMUYOREMU-YTUNMURWSA-N 603.720 4.738 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)cc(OC)c1OCc1ccccc1 408956733 RRKDZBUOQMYOLD-DPRDKXMKSA-N 683.556 4.557 30 40 KJEB COc1c(I)cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1I 409074535 MTKDWPQGOFCSNQ-AERZKKPOSA-N 547.056 4.764 30 40 KJEB COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(I)c1OS(=O)(=O)c1ccccc1 409075478 WASWKWRAMSEVEU-LPYMAVHISA-N 538.319 4.726 30 40 KJEB C#CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc24)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC 409098174 NXLMLPPIPQDTKQ-BFOKUZPWSA-N 721.617 4.891 30 40 KJEB NC(=O)COc1c(I)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1I 409273933 AJCACIDMDWWTFX-UHFFFAOYSA-N 690.235 4.765 30 40 KJEB CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)ccc1O[C@H](C)C(=O)O 409280655 LTCWMBXNIDUAAG-QGZVFWFLSA-N 527.533 4.951 30 40 KJEB CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409322217 LDDSUIBXBMYDHQ-GJZGRUSLSA-N 545.390 4.793 30 40 KJEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Cl)c1OCc1ccccc1 409349124 RILCYFLSCIRWOQ-UHFFFAOYSA-N 514.763 4.988 30 40 KJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)c(O)c(OCC)c1 2082128 BWZRLMYCRACQFD-OAQYLSRUSA-N 522.436 4.737 30 40 KJEB CCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCC(Cc3ccccc3)CC2)SC1=S 2253492 NFWWOARJCDTGAN-KQWNVCNZSA-N 506.697 4.636 30 40 KJEB O=C(O)c1cc(-c2ccc(/C=N/Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)o2)ccc1Cl 8438490 IXPAEHZRJSVIDR-JVWAILMASA-N 509.998 4.910 30 40 KJEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1 9333903 RRRJILMQNBWKMN-ZHHPLPSFSA-N 513.432 4.777 30 40 KJEB CCN(C(C)=O)c1nc(/C=N/c2ccc(C(=O)O)cc2/N=C/c2csc(N(CC)C(C)=O)n2)cs1 62587511 WIKCKLYSHGJOKV-JTZQCBLNSA-N 512.617 4.545 30 40 KJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 97969558 QABALPZQBZDLDP-IPBJYNAHSA-N 568.670 4.890 30 40 KJEB C#CCn1c(C)c(/C=c2/sc3n(c2=O)[C@@H](c2cccc4ccccc24)C(C(=O)OCC)=C(C)N=3)c2ccccc21 101021200 RALPNGMNNIQUAI-XGLKJEJJSA-N 545.664 4.848 30 40 KJEB COc1ccc(/C=c2/sc3n(c2=O)C(N)=C(C(=O)c2ccccc2)[C@@H](c2ccc(OC)cc2)C=3C(=O)c2ccccc2)cc1 101461696 JPCBEZGWHKRSMB-XWBFJZKFSA-N 600.696 4.597 30 40 KJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(Br)cc2)cc1 102503117 SSECTRJYZHUEPD-HOGKFDNTSA-N 501.421 4.611 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(-c5ccc(OC)cc5[N+](=O)[O-])o4)c(=O)n32)cc1 408844284 BVKIFVLZGQXPBP-ASZNLBCTSA-N 601.637 4.540 30 40 KJEB COc1ccc(/N=C2\S/C(=C\c3cc([N+](=O)[O-])ccc3O)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1 408933061 HDOGNALLNLGLPC-GDXJAWCYSA-N 505.508 4.811 30 40 KJEB C#CCOc1c(I)cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1OCC 408962746 UIVIEDNQFGXFBZ-CPNJWEJPSA-N 518.376 4.902 30 40 KJEB Cc1ccc(OCCOc2ccc(Br)cc2/C=N/Nc2cc(N(C)C)nc(N(C)C)n2)cc1C 408972174 TWVSJCHKMUGGKF-JVWAILMASA-N 527.467 4.892 30 40 KJEB CC(C)/N=C1\S/C(=C/c2cc(I)cc(I)c2O)C(=O)N1C(C)C 409216575 MJMOAQJBYMMCCR-GEHGQZCVSA-N 556.207 4.691 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409343898 IFMCCIVGJXNAPW-QHCPKHFHSA-N 522.631 4.847 30 40 KJEB 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)CCC3 524731158 LOLRXNNTBGXCRA-ZPXMQZIZSA-N 608.043 4.700 30 40 KJEB biogenic NC1=C(C(=O)Nc2nccs2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1c1ccc(F)cc1 12428885 JDHQCNRNZRWRBD-FQEVSTJZSA-N 505.531 4.610 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc1OCC 27529816 SULXPUBALBYEGA-FATZIPQQSA-N 521.595 4.750 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 33793253 WYUWQZKITLWABV-DEOSSOPVSA-N 507.660 4.947 30 40 KJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2cccc(Cl)c2)nc1C 97955778 FKTLDHBVVRCUKA-MPBGBICISA-N 524.982 4.998 30 40 KJEB CCOc1cc(Br)c(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OCC 101311193 SCQHFGFJPILUES-UOWHPNHJSA-N 603.944 4.580 30 40 KJEB COc1cc(/C=C2/C(=O)N(c3ccc(C#N)cc3)N=C2C)c(Br)cc1OCC(=O)NC1CCCCC1 101573995 UCVKAJCVOYNECJ-WSDLNYQXSA-N 551.441 4.963 30 40 KJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCC)c(OC)c2)cc1C 102860850 SPSPELDTZLNZGY-CZNAVJSXSA-N 510.631 4.565 30 40 KJEB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)C2CCCCC2)cc1Cl 226051959 HEBZRXGMIUVFGK-UHFFFAOYSA-N 502.036 4.866 30 40 KJEB N#Cc1ccccc1COc1ccc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1Cl 408564354 CGZOALHICVPPIK-HDEUIXPWSA-N 514.969 4.845 30 40 KJEB CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(C)=O)=C(C)N=3)ccc1OCc1ccccc1 408730375 QGRKNTOQCLREQJ-JLHDDXNDSA-N 554.668 4.811 30 40 KJEB C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OC)cc1OC)C(C(=O)OCC)=C(c1ccccc1)N=2 408806986 CLGMEHIYERRGOM-FWESEHMYSA-N 659.558 4.727 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3OCC#N)c(=O)n2[C@H]1c1ccccc1Cl 408836010 PEEJLFBZBBFSJF-RZXXJPOTSA-N 745.764 4.563 30 40 KJEB O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1cc(I)cc(I)c1O 409045756 HLOGUMGOQAEFGM-SWAOCSHASA-N 646.222 4.828 30 40 KJEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cn(CC#N)c4ccccc34)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12 409091442 ULVNZZJRZRXVOK-SVXDAGRPSA-N 589.721 4.744 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCc1cccc([N+](=O)[O-])c1 409278326 DJNQJLNNKYYMBL-UHFFFAOYSA-N 536.386 4.903 30 40 KJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Br)cc([N+](=O)[O-])c3OCC(=O)O)cc12 409283616 JRGPFQHJEDBIAW-UHFFFAOYSA-N 593.346 4.835 30 40 KJEB O=C(O)COc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 409287851 ZZFUZAIXNIXVAT-UHFFFAOYSA-N 563.320 4.826 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)Nc1ccccc1 409303452 HKWJWOCSZLMBBV-UHFFFAOYSA-N 550.369 4.529 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O[C@H](C)C(=O)OC 409314359 RAOWNFJGNRCOHJ-JKSUJKDBSA-N 529.435 4.561 30 40 KJEB CC[C@H]1CCCCN1[S@](=O)(O)=C1C=CC(=NC(=O)CSc2ncnc3sc4c(c23)CCCC4)C=C1 409416052 XZPDHWYNMURXQB-SFHVURJKSA-N 530.741 4.865 30 40 KJEB COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)OC(C)C 1531169814 XKOWFZLNBXAXNK-QDTIIGTASA-N 560.445 4.686 30 40 KJEB O=C(COc1c(Br)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br)N1CCOCC1 1531383574 MABKYKXPTBZXGL-OKCVXOCRSA-N 626.305 4.708 30 40 KJEB COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c(OC)c1 33586815 VAEQFSUPUZPADS-AREMUKBSSA-N 521.541 4.681 30 40 KJEB CCOc1cc(Br)c(N2/C(=N/C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OCC 59670479 HSBVPJRHUJZEIW-NINUTEGDSA-N 559.548 4.818 30 40 KJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 100588197 GISPTWUKSWFRMN-HFJWLAOPSA-N 556.999 4.817 30 40 KJEB O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1 101064540 UNYRSYNWGCAYEB-KEVKATSASA-N 598.409 4.735 30 40 KJEB COc1cc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(CC3CCCCC3)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC 102886659 ONWQJAZWXJUJDX-MHZLTWQESA-N 552.590 4.809 30 40 KJEB O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@H]3[C@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1 253486989 BYNUOZWWDPQLIV-XDZVQPMWSA-N 571.402 4.966 30 40 KJEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1Cl 408594109 SFZBSFXTQOHMMV-DJKKODMXSA-N 505.354 4.677 30 40 KJEB Clc1cccc(-c2ccc(/C=N\N=c3[nH]c4nonc4[nH]c3=Nc3ccc(Br)cc3)o2)c1 408721518 SACNIACPCYSDRG-MYKKPKGFSA-N 510.739 4.722 30 40 KJEB COC(=O)C1=C(C)N(c2cc(C)cc(C)c2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3cccc(Cl)c3)o2)C1=O 408870173 VQZMZGXAJMLHIE-ZVHZXABRSA-N 547.995 4.682 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OC)c1OCc1cccc(F)c1 409068000 SDARKDLQPQSMMQ-BUVRLJJBSA-N 544.535 4.595 30 40 KJEB O=C(O)c1ccc(COc2c(Br)cc(Cl)cc2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 409409833 XPSBDXDEVFQAFT-HZVDNRATSA-N 529.774 4.521 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(OC)c(OC)c2)nc1C 3643544 JWSNGDJSLGOVDJ-NRFANRHFSA-N 518.547 4.668 30 40 KJEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCN(CC)CC)ccc1O 9354297 UPBKYVGUQLPVBQ-UUALVTFQSA-N 524.658 4.898 30 40 KJEB C=C1O[C@@H](n2cc(C)c(OC(=O)c3ccc(Cl)cc3)nc2=O)C[C@@H]1OC(=O)c1ccc(Cl)cc1 96336872 YPORYRWGJFFQPG-VQTJNVASSA-N 501.322 4.736 30 40 KJEB CCOc1ccccc1[C@H]1/C(=C(\O)c2ccc(OC)c(C)c2)C(=O)C(=O)N1c1nc(C)c(C(=O)OC)s1 102799636 UAKDIOZYNLPQNO-MRJHHRETSA-N 522.579 4.580 30 40 KJEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OCC)c1OCc1ccc(Br)cc1 103855930 NHOSALNKHXQJRI-UHFFFAOYSA-N 529.456 4.754 30 40 KJEB CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/C=N\c2ccc(-c3csc(COc4ccccc4)n3)cc2)cc1 104145084 XLLDEPOMEUPDBU-COEJQBHMSA-N 629.782 4.899 30 40 KJEB C=CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 107805130 QOGCEUVMBKAOLZ-JXMROGBWSA-N 520.417 4.970 30 40 KJEB C=CCSc1nnc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)s1 225808649 QOQOZCIMPXITBI-UHFFFAOYSA-N 511.075 4.695 30 40 KJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)c(O)c(Br)c1 408792270 AIFLCVIMWCUVQO-INIZCTEOSA-N 505.162 4.659 30 40 KJEB CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)ccc1OCc1ccccc1C#N 408945311 NZLWHHFPKZSWSZ-FZEVDNDPSA-N 630.122 4.920 30 40 KJEB CCOC(=O)c1ccc(COc2c(I)cc(/C=N\N[C@H](O)COc3ccc([C@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)cc2OC)cc1 408950658 MLMDPJHVVIBSSJ-CERVVBPASA-N 802.619 4.576 30 40 KJEB COc1ccc(N=C2NC(=O)/C(=C\c3cccc(OC)c3OCC(=O)Nc3ccc(F)cc3)S2)cc1 408961479 CLUATMDYKHXDHB-HYARGMPZSA-N 507.543 4.752 30 40 KJEB C=CCOc1c(I)cc(/C=C2\S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OC 409212149 NJCYWGOVBACZPU-YJGHASPHSA-N 500.402 4.954 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)C)c(I)c1 409287898 AMNYLHCLDYFLMC-UHFFFAOYSA-N 540.199 4.995 30 40 KJEB O=C(O)COc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 1531385614 WMOSJGZOFKVULI-RPPGKUMJSA-N 512.747 4.825 30 40 KJEB Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1C1=CN(C)C([O])=C(N=C2C=CC(=C3C(=O)N(C)CCN3C)C=C2)N1 1560411820 GGBYOZMNKUDHLY-UHFFFAOYSA-N 595.749 4.803 30 40 KJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@H]2c2cccnc2)cc1OC 1413294 DJTHVPYCIYMAOJ-HSZRJFAPSA-N 523.383 4.682 30 40 KJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OCC)c(OC)c3)C2)[C@H]1c1ccc(C)o1 2758733 MCMXLYYWMNHKAQ-MMTVBGGISA-N 509.599 4.937 30 40 KJEB N#Cc1ccc(Oc2ccc(N3C(=O)c4ccc(C(=O)c5ccc(C(=O)O)cc5)cc4C3=O)cc2)cc1C#N 4113446 LMUMOJNPXGSTQM-UHFFFAOYSA-N 513.465 4.952 30 40 KJEB O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Br)cc1 9068055 NNODTZLYBAXQTL-HXUWFJFHSA-N 500.780 4.968 30 40 KJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1cc(OC)ccc1OC 20219212 VIWKQUVODYBLIK-SANMLTNESA-N 510.631 4.801 30 40 KJEB O=C(C[C@@H]1S/C(=N/S(=O)(=O)c2cccs2)N(C2CCCCC2)C1=O)Nc1ccc(Cl)cc1 36629337 KDGKJTLMYRSELI-NPNYCVGBSA-N 512.078 4.752 30 40 KJEB CCOC(=O)c1ccc(N2C(=O)[C@H](c3ccccc3)S/C2=N\S(=O)(=O)c2ccc(OCC)cc2)cc1 97961830 RRDFZHTUKCPBJR-WOLPYFHWSA-N 524.620 4.828 30 40 KJEB N#C/C(C(=O)Nc1ccc(Cl)cc1)=c1/s/c(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)c(=O)n1-c1ccccc1 100989037 WFYXBRXRLBPETJ-JSTWGCDDSA-N 568.998 4.862 30 40 KJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 102866500 GIGZYRNOQBZVQH-MRJHHRETSA-N 522.579 4.580 30 40 KJEB COc1ccc(C(O[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2OS(C)(=O)=O)(c2ccccc2)c2ccc(OC)cc2)cc1 216506423 FNFXANFTPUGDMK-NSOVKSMOSA-N 583.703 4.976 30 40 KJEB 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(I)c1 408947990 KAQXXBXPRUJOIL-DWWBMQJSSA-N 871.423 4.904 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCc2ccccc2F)c(OCC)c1 408951654 NGXPBCZUWNDHOY-FNTKOXOASA-N 671.122 4.977 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)N(CC)CC)=C(C)N=3)cc1OCC 409105450 JQMHAJSXOPSLNK-ASSGYOTOSA-N 598.552 4.821 30 40 KJEB CCOc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)ccc1OCC(N)=O 409278442 FKEOATSESPAMRE-UHFFFAOYSA-N 528.609 4.649 30 40 KJEB COC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1OC 409289755 OVFUYIPPPMXJMJ-KRWDZBQOSA-N 557.559 4.658 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(I)o1 409320505 QDERQNQINLHTNK-UHFFFAOYSA-N 565.003 4.954 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)cc1OC 409343611 FCEMQMYVTLFIFZ-BOPFTXTBSA-N 537.844 4.669 30 40 KJEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cc(OC)c(OC)cc1Br 1440248 RQRSEQSVLVMJDF-DQZQJPPISA-N 501.377 4.697 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@H]1c1ccc(OCC)cc1 8416344 MFJQVVBEZZLZNS-YGPDHOBYSA-N 533.621 4.808 30 40 KJEB COc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC 9312381 YINXQVOXWRJZKR-NDEPHWFRSA-N 530.621 4.731 30 40 KJEB CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc(Br)c1OC 97939988 BTFJKAMLACKNDK-VQUVXCFPSA-N 596.540 4.766 30 40 KJEB CC(C)(C)NS(=O)(=O)c1ccc2c(c1)C(=NNc1ccccc1)c1cc(S(=O)(=O)NC(C)(C)C)ccc1-2 97951647 ZSOJJFUEJBSRMP-UHFFFAOYSA-N 540.711 4.685 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(OC)c(OC)c1OC 100575820 QVTZBEBUGFPZDI-DWXRJYCRSA-N 537.609 4.654 30 40 KJEB Cc1ccc(NC(=O)C[C@@H]2S/C(=N/S(=O)(=O)c3ccc(Br)cc3)N(c3ccccc3)C2=O)cc1 100972933 LWQNFIPIPACFIP-BPMVYWJCSA-N 558.479 4.980 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 107847655 VYBSGCGCCZIIJA-OAHLLOKOSA-N 534.469 4.930 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Br)c3OCC#N)c(=O)n2[C@H]1c1ccccc1Cl 408821496 IGAUSQAISFXCAY-RZXXJPOTSA-N 607.313 4.770 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2cc(Br)c(O)c(OC)c2)C1=O 409058863 UGSPSMXUQMFAGH-YBEGLDIGSA-N 538.803 4.678 30 40 KJEB CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O 409276482 RTCWHLXTVFDCLA-MRXNPFEDSA-N 572.530 4.859 30 40 KJEB COc1cc([C@H](CC(=O)N[C@H](CCS(C)(=O)=O)c2nc(-c3ccccn3)no2)C2=C(O)C[C@@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2=O)ccc1O 1547211125 OCGHBBMCQNILOG-QDNDTBQXSA-N 797.239 4.717 30 40 KJEB COc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4cccnc4)[nH]c(=O)c32)c1OC 4787185 ASNUPZZREGCOPV-HXUWFJFHSA-N 504.612 4.675 30 40 KJEB CC(C)(C)[C@@H](NC1=NC(=S)N(CC#N)C12CCCCC2)[C@H](Oc1ccc(Cl)cc1)n1cncn1 8442448 GCRWITVFDLJINC-PMACEKPBSA-N 500.072 4.739 30 40 KJEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCC(C(N)=O)CC3)=NC2=O)cc1C 27019881 VOYRAZWVZUQHKA-UQQQWYQISA-N 527.650 4.580 30 40 KJEB Oc1c(I)cc(I)cc1/C=N\Nc1nc(Nc2cccc(Br)c2)nc(N2CCOCC2)n1 98001246 VOZFIAFSOIFAED-MYKKPKGFSA-N 722.123 4.575 30 40 KJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCCN(C)C)cc1OC 102484435 IAJSXMZPZKZYPG-UUALVTFQSA-N 524.658 4.811 30 40 KJEB CCOC(=O)[C@H](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@@H](O)c1ccccc1 229808897 ZFMANMRQOQBFKO-NHWBYXKMSA-N 579.734 4.992 30 40 KJEB biogenic C=CCc1cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccccc1 408943410 FQCRFHFKHSSKHD-SDBQSRRMSA-N 614.699 4.515 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)c(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(OCC)c1 408945330 HKBKKSRPPOWZDJ-QBJCGTOJSA-N 773.550 4.977 30 40 KJEB COC(=O)C1=C(C)N(c2ccc(F)cc2)/C(=C\c2ccc(OCC(=O)Nc3ccccc3OC)cc2)C1=O 408996294 HFXYFBUFKGMTEL-JLPGSUDCSA-N 516.525 4.729 30 40 KJEB C#CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2cc(Br)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)cc1OC 409037567 CZTUACDGXKIZKQ-KMBIYUNPSA-N 751.437 4.975 30 40 KJEB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cc(I)cc(OC)c3OCc3ccccc3C#N)c2=O)=N1 409041255 UHZYQLWMINYFDE-PIXWUVMMSA-N 691.547 4.862 30 40 KJEB CCN(CC)c1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1 409065480 SPIHEQIOGHBDSX-CVKSISIWSA-N 551.516 4.721 30 40 KJEB COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OCC(=O)N1CCOCC1 409278309 CVDZMKBXXLQTJT-UHFFFAOYSA-N 701.210 4.936 30 40 KJEB COc1cc(N2CCCC2)c(OC)cc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409278469 DFVPMDRPXUTJED-UHFFFAOYSA-N 513.436 4.956 30 40 KJEB NC(=O)COc1ccc(Br)cc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O 409286388 PXRPVYWDQGZXPK-UHFFFAOYSA-N 551.784 4.972 30 40 KJEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)c(Br)c1OCC(N)=O 409286588 YYXCEZCZNOBFEY-UHFFFAOYSA-N 592.288 4.724 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)C(=O)O)c(I)c1 1531268958 OUWZBFQVGIPLEL-CJCQAYSXSA-N 598.235 4.840 30 40 KJEB C=CCOc1c(OC)cc(/C=N/n2c(CCCC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531318274 CNAJUTZHSFZEML-AFUMVMLFSA-N 515.364 4.865 30 40 KJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@H]2c2ccc(Cl)cc2)nc1C 9085869 CBIUDDSANIUKFP-LJQANCHMSA-N 512.971 4.991 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2cccc(OC)c2)nc1C 9273889 WBDJARGJJBFKOL-OAQYLSRUSA-N 522.579 4.737 30 40 KJEB COc1ccc(C(=O)c2c3cc(OC)c(OC)cc3cc[n+]2CC(=O)c2ccc(Cl)cc2)cc1OC 16227226 ISYBLBDRBDRHSH-UHFFFAOYSA-N 506.962 4.929 30 40 KJEB CCOc1cc([C@@H]2C(C(=O)c3ccc(OCC)c(Cl)c3)=C(O)C(=O)N2CCCn2ccnc2)ccc1O 16733689 COYZAGBNCSSQHX-XMMPIXPASA-N 525.989 4.708 30 40 KJEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccccc2OCC)c1 103004203 RCWKMEFFBQVKSA-UHFFFAOYSA-N 529.014 4.916 30 40 KJEB C=CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OC)=C(C)N=3)cc1I 408752866 LBMUZYYZGOQUNL-JAORQVBISA-N 732.765 4.836 30 40 KJEB CCOC(=O)c1c(-n2c(C)cc(/C=N/N[C@@H](O)COc3ccc([C@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)c2C)sc2c1CCCC2 408946837 IRJUSDWBVJBGOS-MYZSTNFWSA-N 693.823 4.732 30 40 KJEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(I)c1OCc1ccc(F)cc1 409094522 FKWGMXUINHNWGR-BHGWPJFGSA-N 522.274 4.767 30 40 KJEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1 409244991 LVMKXYODQXZHSJ-PCLIKHOPSA-N 586.601 4.841 30 40 KJEB O=C(/N=C/NOCc1cccc(C(F)(F)F)c1)C1=NO[C@H](CNc2ncc(C(F)(F)F)cc2Cl)C1 12956715 CUMYFLFPNFUXLF-AWEZNQCLSA-N 523.821 4.606 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc([N+](=O)[O-])cc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)c2c1 59091438 XKOGCPFIOVWRLD-VWLOTQADSA-N 542.504 4.814 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@H]2c2ccccc2OC)nc1C 101276779 IOYSWYKUCHJLCP-HOGKFDNTSA-N 534.590 4.746 30 40 KJEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC 101311832 SFEYQUYKPPFSLD-ZPRFNPIGSA-N 582.544 4.586 30 40 KJEB C=CCc1cc(/C=C2\SC(=O)N(Cc3ccc(I)cc3)C2=O)cc(OC)c1O 106737234 SUKLVEUFNMBGFI-WQRHYEAKSA-N 507.349 4.970 30 40 KJEB O=C(NCc1ccccc1)C1(F)C(F)(F)C(F)(F)C(F)(C(=O)NCc2ccccc2)C(F)(F)C1(F)F 108647962 NXPOWQGOADLSJR-UHFFFAOYSA-N 530.362 4.591 30 40 KJEB CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2cc([N+](=O)[O-])ccc2N(C)C2CCCCC2)C1 163464895 VHJLTFFCUXDAQX-IKQNMSGQSA-N 643.767 4.987 30 40 KJEB C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 408817489 WBAFXDLYCMYAJU-QPWQWLJXSA-N 647.522 4.858 30 40 KJEB C#CCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)Nc3ccc(C)cc3)c(OCC)c2)C1=O 408917304 QTKBKOJHTGDAHR-DEDYPNTBSA-N 576.412 4.685 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCc4ccc(C#N)cc4)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409036024 VCUSJEAXQFGFCG-GHLYMGRZSA-N 732.211 4.861 30 40 KJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OCc2ccccc2)cc1Br 409136900 YXCWALNONSELDB-OAQYLSRUSA-N 514.372 4.501 30 40 KJEB CCOC(=O)COc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 409282290 PJGHBECSHQTAOZ-UHFFFAOYSA-N 557.401 4.939 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(Br)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC 409289204 LIKQXFLAASKAET-ZDUSSCGKSA-N 581.261 4.705 30 40 KJEB COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1OC 409291423 XLNDYRDVBNUDSG-QGZVFWFLSA-N 527.533 4.649 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1Oc1ccc([N+](=O)[O-])cn1 409296292 SSEJQTQEEPKUSO-UHFFFAOYSA-N 539.302 4.607 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCC(=O)OC 409337409 YGAHTCFDCXYHGI-UHFFFAOYSA-N 571.653 4.961 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(O[C@H](C)C(=O)O)c([N+](=O)[O-])c1 1531303372 GLFACFZSYZNWBP-IJTYQOOWSA-N 551.781 4.968 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)C(=O)OC)c(I)c1 1531351279 NPXPGLWUQGSTTR-WOLHVBPDSA-N 612.262 4.929 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(C)cc1 9993440 UZRYBMUHEOUWNY-DFCKQENNSA-N 503.595 4.718 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccc(CC)cc1 9993454 SRHXBBFOFIZBJY-XCRWMPKNSA-N 517.622 4.972 30 40 KJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(CC)CC)cc1 20291953 BUKGJACWRKFGRU-AREMUKBSSA-N 508.615 4.557 30 40 KJEB COC(=O)C1=C(N)N(c2ccc(C(F)(F)F)cc2)C2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccnc1 100155861 PWGQZPQTJLBZTK-PZUNEJSGSA-N 607.585 4.856 30 40 KJEB Cc1ccc(C2CC(=O)C(=CNCCN3CCN(C(=O)Nc4ccc(Cl)c(Cl)c4)CC3)C(=O)C2)cc1 100428798 PQMUMXXWLBWEAM-UHFFFAOYSA-N 529.468 4.641 30 40 KJEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)ccc1OCc1ccccc1 102860407 DYYFVZVIVUHXBE-MIOXIQPJSA-N 526.633 4.718 30 40 KJEB O=C(C1=C[C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 103512611 DQQVYCFENVLXHV-ROXDYWFKSA-N 526.951 4.857 30 40 KJEB O=C1N/C(=N\c2ccc(F)cc2)S/C1=C\c1cc(Br)cc(I)c1O 103846966 CRJVZMPSHFGAOE-MLPAPPSSSA-N 519.133 4.790 30 40 KJEB O=C(OCC(Cl)(Cl)Cl)N1[C@H]2C3=C(CCC3)[C@H]([C@H]3O[C@H]23)N1C(=O)OCC(Cl)(Cl)Cl 103878868 ABMYMHYAIILQQH-LMLFDSFASA-N 515.004 4.531 30 40 KJEB C#CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc(Br)cc1OC 408809654 HIGZRKMYAYXZSZ-PKYOQBLNSA-N 674.573 4.674 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc(Br)c1OCC(=O)O 408851532 ZYVHKFIUNIVEAP-MDWZMJQESA-N 570.248 4.779 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccccc3F)c(I)c2)C(=O)NC1=S 408902532 JFYVIDHFDIMEEN-RIYZIHGNSA-N 601.235 4.585 30 40 KJEB CCOc1cc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3C)N(C)C2=O)cc(Cl)c1OCC(=O)OC 408933138 HVANRLANLIIISN-NSFAGWGPSA-N 518.975 4.531 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)cc(OC)c1OCc1ccccc1F 408956616 ROORESZCYWEQOH-PIWJFTSUSA-N 701.546 4.696 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 409002567 VBZQGQIURBYKEK-CLNXTWJPSA-N 582.678 4.518 30 40 KJEB C#CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC 409090541 NTUIIZVSIZYXKJ-IAOUMNOZSA-N 691.547 4.508 30 40 KJEB COC(=O)COc1c(Br)cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1Br 409107510 WMJIDMKARSDRCJ-TXNBCWFRSA-N 511.092 4.623 30 40 KJEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409126070 NSWKXRNMTVQAAX-INIZCTEOSA-N 508.673 4.640 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(I)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1I 409283241 RRBCPLGVRYHKQV-LLVKDONJSA-N 710.104 4.889 30 40 KJEB COC(=O)[C@H](C)Oc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-] 1531180291 UTLWFMJLOSWKHI-NPINNAPPSA-N 565.808 4.841 30 40 KJEB C=CCOc1c(OCC)cc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531275614 ULJYOAHHEQRMHA-AFUMVMLFSA-N 515.364 4.865 30 40 KJEB COc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c(OC)c1OC 2190876 QVPGNMYQGTVHAB-FUMQJTLXSA-N 539.650 4.858 30 40 KJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1coc2ccc(C)cc2c1=O 9553985 RLTLVEPBOCPTCH-WTYVLRPYSA-N 529.589 4.661 30 40 KJEB CCc1ccc(S(=O)(=O)/N=C2/S[C@H](CC(=O)Nc3ccc(C)cc3)C(=O)N2C2CCCCC2)cc1 34737174 RZHNYMDMAUVBRC-ZKZPFDSASA-N 513.685 4.908 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccc([N+](=O)[O-])c4)[C@H]3c3ccccc3[N+](=O)[O-])c2c1 59091352 RRQVJCXNJAXDMW-RUZDIDTESA-N 542.504 4.814 30 40 KJEB COc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(Cc3ccccc3)C(C)=C2C(=O)c2ccccc2)cc1OC 98006025 OFIGJBVBMCKXDS-MUUNZHRXSA-N 538.522 4.934 30 40 KJEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)c1C 102927935 CBROOCOIZQCUTG-QKJBWNOYSA-N 532.641 4.814 30 40 KJEB COc1cc(/C=C/C(=O)c2ccc(N3C(=O)C[C@H](SC(=S)N4CCCCC4)C3=O)cc2)cc(OC)c1OC 113564666 YLHOJRGNFWFUCJ-SZIFGRNDSA-N 554.690 4.744 30 40 KJEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 150428982 KOBCNJSXEHDJQT-KMCFWPMWSA-N 634.689 4.882 30 40 KJEB C=CCOCN1c2cc(OC)c([C@]3(C(=O)OC)C[C@H]4CN(CCc5c3[nH]c3ccccc53)C[C@](O)(CC)C4)cc2[C@]23CCN4CC=C[C@](CC)([C@H](OC(C)=O)[C@](O)(C(=O)OC)[C@H]12)[C@H]43 263601646 LJEQSFCYKADFEK-KKLIWUKFSA-N 867.053 4.521 30 40 KJEB CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc(OCC#N)c(Br)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 408826751 CVNCPCBJDMIZJQ-JKALPCAWSA-N 626.838 4.659 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 408916595 YIPHEXDSJFJYKD-LMTOTAIGSA-N 591.110 4.671 30 40 KJEB COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccccc4OCc4ccc(C#N)cc4)c(=O)n32)cc1 408924038 PTXPDOBKSKJXJC-SJXDCSIJSA-N 579.678 4.646 30 40 KJEB N#Cc1c(N)ncc(-c2ccccc2)c1-c1cc(I)c(O)c(I)c1 408980640 RWHAXUGKPUUCLD-UHFFFAOYSA-N 539.114 4.784 30 40 KJEB C=CCOc1c(Br)cc(/C=C2\NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1Br 409097186 LRCRCKFZFLAVIH-WQRHYEAKSA-N 549.219 4.616 30 40 KJEB C[C@@H](Oc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1[N+](=O)[O-])C(=O)O 409287029 XYEVNIXEVGTTDA-CQSZACIVSA-N 526.427 4.725 30 40 KJEB C#CCOc1c(OC)cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409287083 YGBNADBZYYTJFK-UHFFFAOYSA-N 522.439 4.893 30 40 KJEB COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CC[C@H](C)S)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)C=CC=C(C)C2 725391535 LJFFDOBFKICLHN-HWVYIGPMSA-N 766.354 4.613 30 40 KJEB COc1cc([C@H](CC(=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 1547208905 FEPMCFBZMMRBAB-MAAFBSRCSA-N 705.160 4.788 30 40 KJEB biogenic Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(COc2ccc(C#N)cc2)n1-c1ccccc1 6194284 GEFMQXXLLUBHDC-UHFFFAOYSA-N 500.540 4.665 30 40 KJEB Cc1ccc(Nc2nc(N/N=C/c3ccc(/C=N/Nc4nc(Nc5ccc(C)cc5)nc(N5CCOCC5)n4)cc3)nc(N3CCOCC3)n2)cc1 8872695 PHFNZHUBJAAJGC-DNJOOXRZSA-N 700.812 4.726 30 40 KJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(O)c(OC)c1 9462948 XMYBPXBBYTWKRQ-HHHXNRCGSA-N 517.578 4.903 30 40 KJEB COc1cc(-c2c(C#N)c(N)nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)c2C#N)cc(OC)c1OC 53277264 TVKNDHHMOVILEB-UHFFFAOYSA-N 543.527 4.850 30 40 KJEB CC1(C)CC(=O)C2=C(C1)Nc1nn(-c3ccccc3)c(O)c1[C@H]2c1ccc(OC(=O)CN2C(=O)c3ccccc3C2=O)cc1 97948632 RREQFEWCAWSGQV-MHZLTWQESA-N 588.620 4.980 30 40 KJEB COc1cc(/C=c2\s/c(=C(C#N)\C(O)=N\c3cccc(S(=O)(=O)N4CCCCC4)c3)n(-c3ccccc3F)c2=O)ccc1OC(F)F 97981921 VUHKPUNKKCJXSE-RMIZRQDGSA-N 684.718 4.614 30 40 KJEB COCCCN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OC)c2)S/C1=N/S(=O)(=O)c1ccccc1 100974628 FMLVNAGXNOJHDY-FCLXHUHZSA-N 552.674 4.972 30 40 KJEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccc(Cl)cc2)cc(Br)c1O 102246348 KJOWDGSDGIMTGA-FOKLQQMPSA-N 555.794 4.972 30 40 KJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCCOc3ccccc3C)cc2)cc1 102543632 JWEGULAZONTTAU-TXTDGAROSA-N 514.622 4.745 30 40 KJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(Br)cc1 102881121 QQGNBNKRESKAER-HOGKFDNTSA-N 501.421 4.530 30 40 KJEB COc1ccc(/C=C/C(=O)c2ccc(N3C(=O)C[C@@H](Sc4nc(N)c(C#N)c(C5CC5)c4C#N)C3=O)cc2)c(OC)c1 113564720 YPPLOVTXCUGBPQ-XVMYRHOCSA-N 579.638 4.622 30 40 KJEB Cc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1 408692567 PMGCIVCHJQGHDR-JVWAILMASA-N 508.578 4.949 30 40 KJEB C=CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1OC 408756359 RNGAYNMCTUZTCQ-DHDCSXOGSA-N 597.203 4.602 30 40 KJEB C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC 408928303 ZNTIJKIXLBLOQE-ZIRCPPMYSA-N 705.574 4.898 30 40 KJEB O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccc(COc2ccccc2[N+](=O)[O-])o1 409077024 CNYRQLMSIURGJQ-GYKMNYAOSA-N 519.513 4.993 30 40 KJEB CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1O[C@@H](C)C(=O)O 409278749 DZZKXTCMIMOQLQ-AWEZNQCLSA-N 516.392 4.589 30 40 KJEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc([N+](=O)[O-])c2OCC(N)=O)cc1C(C)C 409296441 IEEIPUQKSRJYET-UHFFFAOYSA-N 543.580 4.549 30 40 KJEB COC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c1Cl 409297913 MYAYOERAWIRAQZ-SNVBAGLBSA-N 587.652 4.714 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OCC)c(OCC(=O)OCC)c([N+](=O)[O-])c1 1531318757 YWVCCHRVPWJHKQ-MZJWZYIUSA-N 575.416 4.633 30 40 KJEB COc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c(OC)c1OC 717493 QVPGNMYQGTVHAB-QJMRKGMQSA-N 539.650 4.858 30 40 KJEB COc1ccc(-c2cc(-c3ccccc3)n([C@@H]3OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)c(=S)c2C#N)cc1 6004544 ZAHOVOIQMKUJOL-CXDXLJMYSA-N 576.627 4.756 30 40 KJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 8900498 PCVVXNOJWRLZKQ-NRFANRHFSA-N 510.568 4.577 30 40 KJEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)c(Br)cc1OCC(=O)NCc1ccccc1 13915684 JGIGCKNAACBVMA-VULFUBBASA-N 513.348 4.507 30 40 KJEB CC1(C)C[C@H]([C@H](CC(=O)O)NC(=O)CO/N=C2/C=C3CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)CCO1 38555473 NPOPXVKWJITPDM-ADURWNCDSA-N 544.733 4.847 30 40 KJEB COc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c(OC)c1OC 59844950 QVPGNMYQGTVHAB-DPOKWSEZSA-N 539.650 4.858 30 40 KJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1Cl 97969020 JVXNINNXERRGRY-XMMPIXPASA-N 556.015 4.630 30 40 KJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)cc1OCC 102876100 JPRNMBSJNPYJAK-ROBPHKHBSA-N 514.578 4.824 30 40 KJEB CCC[C@H](C)N1C(=O)[C@H](CC(=O)Nc2ccc(C(C)=O)cc2)S/C1=N\c1c(C)n(C)n(-c2ccccc2)c1=O 102921410 KFIMAISRYKOVEV-NZZWQWAQSA-N 547.681 4.836 30 40 KJEB C[n+]1c(-c2ccc(/C=N\Nc3n[nH]c(=S)n3/N=C\c3ccc(-c4cn5ccccc5[n+]4C)cc3)cc2)cn2ccccc21 104242494 MYXAMECHSLWVMV-NBDJWBGESA-O 584.713 4.757 30 40 KJEB CC1(C)C[C@H]([C@@H](CC(=O)O)NC(=O)CO/N=C2/C=C3CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)CCO1 118933417 NPOPXVKWJITPDM-HJHAOYRYSA-N 544.733 4.847 30 40 KJEB C=CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)cc1I 150497413 YUXXYUZPRUWIPO-MFUBYVTQSA-N 772.399 4.590 30 40 KJEB COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2ccc(OC)c(OC)c2OC)C4=O)cc2c1OCO2 253401917 FXTTXGYZCLVRPF-BSNPHMGVSA-N 532.501 4.507 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(I)c3OCC#N)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br 408769906 QLDRJTBDSVFVBV-PTEDIONKSA-N 803.267 4.847 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1c(C)n(Cc2ccccc2F)c2ccccc12 408959096 YGRGQNLPYRCQQV-IRGRXUBOSA-N 629.689 4.658 30 40 KJEB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(Cl)c(OCc4ccccc4C#N)c(OC)c3)c2=O)=N1 409033246 OGXOYKICIAQNBP-FUFNRSNVSA-N 600.096 4.911 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4c(OCC#N)ccc5ccccc45)c(=O)n32)cc1 409036030 KXXXJPXTGXXVBC-PQRKSKNISA-N 567.667 4.641 30 40 KJEB C=CCOc1c(I)cc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc1OC 409078759 CVZPLOYXWVCIEK-ATVHPVEESA-N 512.413 4.597 30 40 KJEB CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(Br)c2)C1=O 409097260 IACWYOJHGSWARB-KEBDBYFISA-N 515.385 4.888 30 40 KJEB C[C@H](Oc1c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cccc1[N+](=O)[O-])C(=O)O 409282932 HXAVNIBSPPWHSR-AWEZNQCLSA-N 526.427 4.725 30 40 KJEB COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1OC 409298250 NZLNUQXBANJRBS-MRXNPFEDSA-N 525.483 4.913 30 40 KJEB CCOC(=O)[C@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409299780 RXTKMVJVXMLZMJ-KRWDZBQOSA-N 526.505 4.931 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)Nc2ccccc2F)c([N+](=O)[O-])c1 409302960 HMIHNHBITIZDHH-UHFFFAOYSA-N 568.359 4.668 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC(C)C)c(Cl)c1 409315037 MIXVSASVBMXGPD-UHFFFAOYSA-N 520.811 4.978 30 40 KJEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Cl)c1Oc1ccc([N+](=O)[O-])cn1 409358086 KDZRKNXHDPGWQJ-UHFFFAOYSA-N 546.721 4.504 30 40 KJEB COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)ccc1OCC(=O)Nc1ccc(F)cc1 409361327 CIKJBDAHIUTSNN-UHFFFAOYSA-N 504.558 4.895 30 40 KJEB CCOc1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(=O)N1CCOCC1 1531289484 NGZANEJGYGGIIN-ZTCTXGLISA-N 650.368 4.954 30 40 KJEB CC1(C)COCCC[C@H]2CN(Cc3cccc(C#N)c3)CC[C@H]2CC(=O)N(Cc2ccccc2)C[C@@H]1O 1534612584 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4.622 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OCC)c(OC(C)=O)c([N+](=O)[O-])c1 1531285294 QAFPHHQZLTVPHD-DHRITJCHSA-N 531.363 4.616 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc([N+](=O)[O-])c1OCC(=O)OC 1531309912 NHVUPRBMAMWZEP-LPUHGPTISA-N 596.232 4.777 30 40 KJEB C#CCN1C(=O)S/C(=C/c2cc(I)c(OCc3ccc(C(=O)O)cc3)c(OCC)c2)C1=O 2080521 AIETZQZGPDQEOD-XDHOZWIPSA-N 563.369 4.637 30 40 KJEB CCOC(=O)COc1c(I)cc(/C=N/Nc2ccc(Br)cc2)cc1OCC 8399774 UOBMGIWGZHVGTP-SSDVNMTOSA-N 547.187 4.840 30 40 KJEB COc1ccc(CN(C(=O)/C=C/C(=O)c2ccc(OC)cc2O)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)cc1 8685427 RTNHQCCUAKNUEN-BKYDLOHYSA-N 557.647 4.762 30 40 KJEB CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1 9425210 NUMAXWZXACPGEW-HHHXNRCGSA-N 531.609 4.892 30 40 KJEB C=CCn1c(CCN2C(=O)c3cccc4cccc(c34)C2=O)nnc1SCc1ccc(C(=O)OC)cc1 9434036 ZJIVYHNOZFPFPU-UHFFFAOYSA-N 512.591 4.535 30 40 KJEB C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@@H](CN3CCC[C@@H]3C(O)(c3ccccc3)c3ccccc3)C(=O)O[C@@H]1C2 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URGURPJUTWHJRK-LFVJCYFKSA-N 550.633 4.750 30 40 KJEB 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(OCC)c1 408957671 UDCXZQOJFRZSAV-JOTBEHJOSA-N 742.580 4.856 30 40 KJEB Cc1cc(/C=C2\SC(=Nc3ccc(Cl)c(Cl)c3)NC2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1 408967499 SQHQALHXPYSARX-JMIUGGIZSA-N 521.451 4.940 30 40 KJEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1 409122458 YZRDRVLGMOQRGM-UHFFFAOYSA-N 542.455 4.507 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(=O)OC 409312743 MDLKYXXZEWOEMB-ZDUSSCGKSA-N 506.784 4.760 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O[C@H](C)C(=O)OC)c([N+](=O)[O-])c1 409313128 HJBMJYXWRHMZHB-CYBMUJFWSA-N 610.259 4.995 30 40 KJEB O=C(O)c1cccc(COc2c(Cl)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2Br)c1 409405209 NIPBMVOKPWDJRS-HZVDNRATSA-N 529.774 4.521 30 40 KJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc(Cl)c(OCC#N)c([N+](=O)[O-])c1 1531136008 KYJOXEIBMRODGP-GATIEOLUSA-N 518.755 4.803 30 40 KJEB COC(=O)COc1c(Br)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 1531209973 IHRZFLHOFVPZEB-RAWMCFOBSA-N 581.261 4.662 30 40 KJEB C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CC[C@@H](C)C3)nc2sc3c(c2c1=O)CCC3 3267049 DWWVHDIQYIEQBG-CYBMUJFWSA-N 529.709 4.836 30 40 KJEB COC(=O)[C@@]1(C#N)[C@H](c2ccc(OC)cc2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@@H]21 9313414 HOGUAOHMZSOHRS-NANFOGFDSA-N 509.518 4.537 30 40 KJEB COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)ccc1O 35147185 NCYIDQZGSYNOEO-AREMUKBSSA-N 503.551 4.547 30 40 KJEB COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)c1 59091458 FTGQZXFKHVAHPK-HHHXNRCGSA-N 557.559 4.923 30 40 KJEB COc1ccc2c(c1)CCC/C2=N/N=C1\N=C(O)[C@H](CC(=O)Nc2ccc(Br)cc2)S1 100950093 QGIXCFXEBSVMNB-KQBNZFRXSA-N 501.406 4.955 30 40 KJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1cccc([N+](=O)[O-])c1 102866561 NWDZXWTUOTZSGE-IUKMQXEJSA-N 509.603 4.702 30 40 KJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 102930864 ZCODZFGQDUXGEH-MRJHHRETSA-N 505.483 4.979 30 40 KJEB COc1cc(/C=C2/SC(=Nc3ccc(I)cc3)NC2=O)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 408752999 NBWXMWHAYJZQMV-FYJGNVAPSA-N 637.433 4.867 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCc2ccccc2C#N)c(Cl)c1 408954990 PWYQLJJYTMTQEN-LDUKCRMWSA-N 668.534 4.965 30 40 KJEB CCOc1cc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)ccc1OCC(=O)Nc1ccccc1C 409010437 DXPLIKRVSBJEFR-MIXAMLLLSA-N 517.607 4.877 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(Cl)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OCC 409280974 CHVVIGAEADSQAG-AWEZNQCLSA-N 550.837 4.986 30 40 KJEB C[C@@H](Oc1ccc(Cl)cc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O)C(=O)O 409298817 PKSANRQDQUREIC-GFCCVEGCSA-N 506.784 4.844 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCC)c2)nnc1-c1ccc(Br)cc1 409342495 GNORGAUTDVTRQG-UHFFFAOYSA-N 501.406 4.801 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1nc(-c2ccc(C)cc2)cs1 409358099 JUAWQGRITJMECD-UHFFFAOYSA-N 534.667 4.565 30 40 KJEB 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(C)=O)cc3)o1)C2=O 604404433 HADRQEOWJIPADM-NXOASAIASA-N 672.090 4.652 30 40 KJEB biogenic CCOc1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O 1531318261 AMGMYPWIECJIKR-VNWGXMQCSA-N 561.389 4.714 30 40 KJEB O=C(/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21)c1ccc(S(=O)(=O)N2CCCCC2)cc1 3172637 FBYILCRQLXQCPB-COOPMVRXSA-N 586.455 4.509 30 40 KJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1cccc(Br)c1 8922418 FTTWFECPTHCYJC-HOGKFDNTSA-N 501.421 4.530 30 40 KJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)c(C)c1 9994434 JOADPBDKOBTKRH-MHZLTWQESA-N 504.627 4.594 30 40 KJEB CCc1ccc(S(=O)(=O)/N=C2/S[C@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2C2CCCCC2)cc1 33575612 NEAWBBGBQUJAMA-ZAROTGLESA-N 517.648 4.738 30 40 KJEB COc1ccc(-c2ccc(/C=N/Nc3nc4nonc4nc3Nc3cccc(C)c3C)o2)c([N+](=O)[O-])c1 59596900 KDWJYGUNXIUKSL-BRJLIKDPSA-N 500.475 4.996 30 40 KJEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 101316827 UVTXPEIDGHDEGZ-OOCKBWDGSA-N 539.384 4.693 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1OC 163638074 FNICJSZXBIBQPT-BXMULHQWSA-N 751.599 4.879 30 40 KJEB COc1ccc(Br)cc1/C=N\Nc1nc(=Nc2cc(Cl)c(C)cc2Br)nc(N2CCOCC2)[nH]1 408720068 XBDRIBRNKPEYLY-ZRGSRPPYSA-N 611.726 4.815 30 40 KJEB CC1=NOC(=O)/C1=C\c1cc(Br)c(OS(=O)(=O)c2ccc(C)cc2)c(Br)c1 409079377 FPDWMWRVNZMMMX-AUWJEWJLSA-N 515.179 4.604 30 40 KJEB C#CCOc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@H](c1ccc(Cl)cc1)C(C(=O)N(CC)CC)=C(C)N=2 409096013 JBPJZAZCVBIECM-ACJNQYEBSA-N 570.114 4.922 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2cccc(C(=O)O)c2)c([N+](=O)[O-])c1 409281896 NJBQHQMHZPPFTK-UHFFFAOYSA-N 537.326 4.535 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O[C@@H](C)C(=O)OCC 409326584 MBFKZCUJMJGHKE-KRWDZBQOSA-N 543.462 4.780 30 40 KJEB C=CCc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(N)=O 409327170 QMXYOEFIODCYSB-INIZCTEOSA-N 541.446 4.546 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2)nnc1[C@@H](C)NC(=O)c1ccccc1 409363162 UVMFNPKQPVHBLC-MRXNPFEDSA-N 514.449 4.757 30 40 KJEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1 409364135 WCPAKMGXKRKDGF-UHFFFAOYSA-N 539.342 4.633 30 40 KJEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCc1ccc(Cl)cc1Cl 409409441 VGYKGTXVQSCJKS-YKTUVVHCSA-N 501.366 4.731 30 40 KJEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1OCC(=O)Nc1ccccc1C 409410119 ZCAWSCKYCSAMPY-LATRNWQMSA-N 572.843 4.578 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(N)=O)c(Cl)c1 1531297234 RCOKQWMFTKQNCR-LLBBJIQCSA-N 526.218 4.726 30 40 KJEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1O[C@H](C)C(=O)OC 1531383063 WGNOTQBRDATXIS-OEZLLYBRSA-N 505.958 4.938 30 40 KJEB Cc1[nH]c2ccccc2c1CCn1c2c(c(=O)[nH]c1=O)C(C(F)(F)F)(C(F)(F)F)NC(c1cccc(F)c1)=N2 2192638 UOIYZNCNMNCGJE-UHFFFAOYSA-N 553.438 4.710 30 40 KJEB COc1c(Br)cc(Br)cc1/C=N/Nc1nc(Nc2ccc(F)cc2)nc(N2CCOCC2)n1 6905730 TYNKHAIGEHDLTH-BRJLIKDPSA-N 581.244 4.571 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)cc1OCC 9452549 GNSSDHRACXDOAO-MYUZEXMDSA-N 514.578 4.981 30 40 KJEB COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1 97939751 CBUKRHRSYAIWNM-CLYVBNDRSA-N 566.607 4.647 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 97994923 SOILPGLGRHODEJ-MRXNPFEDSA-N 533.576 4.642 30 40 KJEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cc(Br)c(OC)c(OC)c1 102557723 XTLAAAIRTRCNKA-DRAMBROLSA-N 501.377 4.697 30 40 KJEB Cc1cc(Br)c(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c(Br)c1 103618551 OIXLSQKCNFGEBH-UHFFFAOYSA-N 534.233 4.873 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1cc(C)cc(C)c1 107847646 XLBQOXUBBFSXDT-UHFFFAOYSA-N 514.449 4.504 30 40 KJEB CCOc1cc(/C=C2/SC(=Nc3cccc(I)c3)NC2=O)cc(I)c1OCC(=O)O 408749898 USRINIDNELAZCY-LZYBPNLTSA-N 650.232 4.650 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1I 408799205 YGNGKTOTPUSGFH-ANVDJJBOSA-N 597.228 4.998 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc3ccccc3c2)cc1 408944041 GDILYQDFQGPUFB-WXNJTCDMSA-N 624.694 4.939 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1cccc(Cl)c1Cl 408985487 MKHSAIJCIWNFJS-BHSBJAHRSA-N 637.339 4.779 30 40 KJEB CCCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccccc3C#N)c(Br)c2)C1=O 409247324 MSVJUBDBEQWPKJ-VCHYOVAHSA-N 519.193 4.965 30 40 KJEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccc(C)cc1 409297628 UKNSMSHBYQKRSW-UHFFFAOYSA-N 594.422 4.982 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc(C)c(C)cc1Br 409347762 MRPGVELFGAVCGE-UHFFFAOYSA-N 532.439 4.643 30 40 KJEB Cc1ccccc1NC(=O)COc1ccc(-n2c(C)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2C)cc1 409403670 AMNLWXCBIKIXBT-WZLCXEIESA-N 522.605 4.561 30 40 KJEB C=C(C)COc1ccc([C@H](CC(=O)OC)c2c(O)c(C(C)=O)cc([C@H]3OCc4cnc(C)c(O)c43)c2O)cc1 524730513 LLAMTVWQPVWFLH-SMSORMJASA-N 533.577 4.979 30 40 KJEB biogenic CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n(CC(=O)OCC)c2ccccc12 1531278253 XTEPLKMELQNFHM-MZJWZYIUSA-N 509.404 4.820 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(=O)O)c(Br)c1 1531347803 ZKECJIBESSJWRQ-PGGKNCGUSA-N 602.077 4.982 30 40 KJEB Cn1cnnc1Sc1ccc(/C=N/n2c(Cc3cccc4ccccc34)n[nH]c2=S)cc1[N+](=O)[O-] 2630387 KKWOMSPGTVCMPG-DHRITJCHSA-N 502.585 4.755 30 40 KJEB Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2cc(Br)c(Br)s2)c1 3289230 WLFDCKJWKSHVDS-UHFFFAOYSA-N 500.212 4.994 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2cccc(OCC=C)c2)nc1C 53336573 SIAXTARDZZRDJJ-DEOSSOPVSA-N 574.611 4.913 30 40 KJEB CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N/c3ccc(OC)cc3)S2)cc1 100570126 HLBCNQHPLIZXIE-OJEZVBBGSA-N 533.606 4.983 30 40 KJEB C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1c(OC)ccc3ccccc13)C(C(=O)OCC)=C(C)N=2 105500143 XFYQQBSEPXQUAM-ZYSRDMNZSA-N 540.641 4.525 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C 112264263 QXCOSPZLEQUCAH-OAQYLSRUSA-N 529.022 4.884 30 40 KJEB COc1cc(/C=C2/SC(=Nc3ccc(I)cc3)NC2=O)cc(Br)c1O 408752118 FREFUDWSPLRNLN-RIYZIHGNSA-N 531.169 4.660 30 40 KJEB C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC 408816569 LWPNMSIAWQODHJ-HPFVHPJRSA-N 614.521 4.657 30 40 KJEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)cc(Br)cc1OC 408826661 KIRCRAVSYZDWPO-QCHPHUCNSA-N 603.922 4.788 30 40 KJEB C#CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1Br 408829361 NREZKEMOUARICW-YJADQXIJSA-N 630.358 4.644 30 40 KJEB CCOc1ccc(OCC)c(N2C(=O)NC(=O)/C(=C\c3ccc(OCc4ccccc4C#N)cc3)C2=O)c1 408857736 WGJHUKXWDALHGT-BUVRLJJBSA-N 511.534 4.601 30 40 KJEB CCOC(=O)c1ccc(COc2c(Br)cc(/C=N\N[C@@H](O)COc3ccc([C@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)cc2OC)cc1 408946213 IGGUMYHGXAKCHW-PVEPWZHISA-N 755.619 4.734 30 40 KJEB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cc(Cl)ccc3OCc3ccc(C#N)cc3)c2=O)=N1 409031764 AZKUTVHLXAUXPP-LCQSEVKBSA-N 570.070 4.902 30 40 KJEB CCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)c2ccccc12 409155737 MQIZYXZNHCUABP-VXQSOKKJSA-N 501.608 4.945 30 40 KJEB COc1cc(Br)cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c1OCC(N)=O 409281278 NKJCLPVNBIYUFA-UHFFFAOYSA-N 581.810 4.981 30 40 KJEB COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)ccc1O[C@H](C)C(=O)O 409293428 YISXYJGSJKDKHQ-MRXNPFEDSA-N 513.506 4.561 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(N)=O)c(Cl)c1 409320770 RCOKQWMFTKQNCR-NSHDSACASA-N 526.218 4.726 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)OC)c(OC)c1 409323842 RGKWBIHORSQYEZ-UHFFFAOYSA-N 581.261 4.707 30 40 KJEB O=c1c2ccccc2nc(O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1ccc(Br)cc1Br 409345185 KTPXSFSQXQAQHT-UHFFFAOYSA-N 574.185 4.997 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1ccc(OC(F)(F)F)cc1)C2=O 524732045 UYGZSONVSDDXKS-XPZKFQLMSA-N 551.901 4.736 30 40 KJEB biogenic CCOC(=O)COc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1Cl 1531173899 ITWUFFMAIKLGJQ-ZRGSRPPYSA-N 520.811 4.934 30 40 KJEB CS(=O)(=O)c1ccc2nc(NC(NC(=O)c3ccc(F)cc3)(C(F)(F)F)C(F)(F)F)sc2c1 2050337 GXVBFVXBNFSEGH-UHFFFAOYSA-N 515.432 4.502 30 40 KJEB COc1ccc(C(=O)OCC#CCN(C)[C@H]2CCc3cc(OC)c(OC)c(OC)c3-c3ccc(OC)c(=O)cc32)cc1 33353654 WFDVTDMCODNHNA-SANMLTNESA-N 573.642 4.536 30 40 KJEB biogenic CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C(=O)OCC)cc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 97960373 NNZWRKGVUMZEJB-KTLMTBOJSA-N 603.653 4.929 30 40 KJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCN(C)C)cc1 102865693 FOERQYNCNFXREH-TXTDGAROSA-N 514.622 4.956 30 40 KJEB COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1cccc(Cl)c1Cl 103011512 POHCCALWEPZEKA-UPRAQXHNSA-N 506.407 4.989 30 40 KJEB C=CCOC(=O)C1=C(C)N=c2sc(=Cc3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 254379615 FHHVZHGCEBFWDN-UMSFTDKQSA-N 676.751 4.760 30 40 KJEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cccc1OC 408816718 UHXBLSQPGJCBNW-YMWOEAMWSA-N 570.642 4.648 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(Br)cc3)c(OC)c2)C(=O)NC1=S 408903722 XMDBMKHEYDKAKO-CXUHLZMHSA-N 566.271 4.612 30 40 KJEB COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)c(Br)cc1OCc1ccccc1C#N 408903798 ZJZBBHSNWPZQOS-KSEXSDGBSA-N 518.392 4.679 30 40 KJEB 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(I)c1 408954877 PPFBTKXDADLCGH-GDGOIAAYSA-N 870.435 4.694 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OC)c1OCc1cccc2ccccc12 408959025 YACDSTLGHOBFFB-AJAREPQGSA-N 654.720 4.948 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1 409070097 ZNDRKNPFMVSGEI-ZVHZXABRSA-N 571.542 4.666 30 40 KJEB COc1cc(C=Nn2c(C(C)C)nc3ccccc3c2=O)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1 409126193 GZWQSELLADSVNV-UHFFFAOYSA-N 531.565 4.656 30 40 KJEB COC(=O)COc1c(Cl)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409284899 SDDXASJJQOWMDU-UHFFFAOYSA-N 562.922 4.814 30 40 KJEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 409363127 TWGMWDIFFHAFDG-UHFFFAOYSA-N 513.667 4.946 30 40 KJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(I)c(OCc2cccc(F)c2)c(I)c1 409404330 KLZYPVMJUUOFNO-HZVDNRATSA-N 642.206 4.755 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409408626 YVTQYCLOEHNQIR-INIZCTEOSA-N 565.380 4.947 30 40 KJEB O=C(Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-])c1ccc2c(c1)OCO2 409409746 QSKAWTXNKGNHBU-UHFFFAOYSA-N 534.484 4.802 30 40 KJEB Cc1c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cnn1-c1ccccc1 13643873 DJGTVDOYKFQRFK-NDEPHWFRSA-N 528.653 4.605 30 40 KJEB O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1Cl 20191598 KWRYAWVDHQUSHG-REXAPNPKSA-N 501.410 4.694 30 40 KJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(Br)cn3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 97951582 FUYABROMPMVSJG-OAQYLSRUSA-N 524.327 4.934 30 40 KJEB CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2Cc2ccc(OC)c(OC)c2)cc1 97957876 UHNBEHZUUDWQPO-XIEXQXBSSA-N 591.642 4.739 30 40 KJEB 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 97967447 AWASQZDEZOGXRG-FPTDNZKUSA-N 562.600 4.521 30 40 KJEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(CC)CC)cc1OCC 97970523 MOBQHTMDBGDFHA-MUUNZHRXSA-N 552.668 4.956 30 40 KJEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](CCC(=O)O)C(=O)O)C2=O)cc1OC 101014604 ZGJPARSPACLZPW-MNTXUITRSA-N 509.646 4.954 30 40 KJEB COc1cc([C@@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)ccc1O 101218324 HPVDTGGYSOUWTG-KCWXNJEJSA-N 551.636 4.748 30 40 KJEB N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)[C@H](C(=O)c1ccc2ccccc2c1)[C@@H]1OCc2ccccc21 102941380 FEFWCRHVTQHVQE-LBNVMWSVSA-N 505.486 4.898 30 40 KJEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118918494 QYBSXKYHQWICLF-FAOURHBTSA-N 518.654 4.628 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC 163984548 KOIAZFQVHMALDG-KEPJHFNWSA-N 721.573 4.871 30 40 KJEB 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(=O)O)[C@@H]5CCOC(C)(C)C5)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 204880254 KQOPKFIJUXNNOY-QBDJRPHHSA-N 667.888 4.992 30 40 KJEB CCCCCCCCCCCCCCCCCCOC(=O)[C@@H](CCCCNC(=O)CO)NC(=O)CO 248298340 YXEFULKROYVNEK-RUZDIDTESA-N 514.748 4.547 30 40 KJEB O=C(COc1ccc([N+](=O)[O-])cc1)N1N=C(c2ccc(Br)cc2)C[C@]1(O)C(F)(F)C(F)(F)C(F)(F)F 408562719 AJFQLJCMYXGXSI-KRWDZBQOSA-N 588.230 4.894 30 40 KJEB COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)ccc1OCc1ccc(Cl)cc1Cl 408735530 REHHTVFXUODGOL-MUFRIFMGSA-N 558.470 4.649 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1 408851151 JAEPEIMHAFCGBN-CZLAYTOTSA-N 551.668 4.837 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Cl)c(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 408981012 HFJGYGFKLCDVRH-FQWZWQHVSA-N 646.121 4.517 30 40 KJEB O=C(O)CCN1C2=C(C(=O)CCC2)C(c2ccccc2OCc2ccc(C(=O)O)cc2)C2=C1CCCC2=O 409067284 QAMAOFQJFYEPIZ-UHFFFAOYSA-N 515.562 4.852 30 40 KJEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(I)c1OCc1cccc([N+](=O)[O-])c1 409075476 VZAOZTYVNYJYND-WYMPLXKRSA-N 563.308 4.926 30 40 KJEB N#Cc1ccccc1CN1C(=O)S/C(=C\c2cc(Br)cc(I)c2O)C1=O 409175388 YJFRXGPKXJCQRE-UUASQNMZSA-N 541.164 4.867 30 40 KJEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCc1ccc(Br)cc1 409342555 GXDXWCZAECUTIU-UHFFFAOYSA-N 606.214 4.939 30 40 KJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]3c2cccc(O)c2)cc1OC 2074429 PGRZWVUEUDIJGO-KMRXNPHXSA-N 521.610 4.739 30 40 KJEB O=C(Cc1ccc(Br)cc1)NCc1ccc(S(=O)(=O)/N=C(\O)Cc2ccc(Br)cc2)cc1 2728506 FREFBQBUMOIHFO-UHFFFAOYSA-N 580.298 4.958 30 40 KJEB COc1ccc(-c2cc(-c3ccccc3)n([C@@H]3OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)c(=S)c2C#N)cc1 6004545 ZAHOVOIQMKUJOL-AMSOURPBSA-N 576.627 4.756 30 40 KJEB COCCCN1C(=O)/C(=C\c2cc(Br)ccc2OCC(=O)OC)S/C1=N\c1ccccc1 8722249 WWVSYHFWZRURDS-SQJAOTTLSA-N 519.417 4.641 30 40 KJEB COC(=O)c1ccc([C@@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1 8964798 KMASJEGKTCPBQQ-WHLCRQNOSA-N 514.534 4.832 30 40 KJEB biogenic O=C(O)c1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2ccc(C(F)(F)F)cc2)c([N+](=O)[O-])c1 12540367 JYVHRNHNFNRYGA-BRJLIKDPSA-N 508.434 4.559 30 40 KJEB CCOc1cc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCN(C)C)ccc1O 20232208 IUELNAXVAHFMBQ-NDEPHWFRSA-N 530.621 4.818 30 40 KJEB C=CCOc1c(I)cc([C@@H]2NC(=O)NC(C)=C2C(=O)c2ccccc2)cc1I 97960001 LPWMKVUOASAWTA-SFHVURJKSA-N 600.194 4.971 30 40 KJEB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1/C(=N/c2cccc(C(F)(F)F)c2)SCC1(C)C 97980381 GPWHTZTUOZFCKO-SLMZUGIISA-N 541.617 4.690 30 40 KJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1 101204748 QRBJSCWEDLTVTB-WGDIFIGCSA-N 602.478 4.732 30 40 KJEB C=CCOc1c(I)cc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=S)N2CC(=O)OC)cc1OC 409060565 UPMRAXAOZJZKCG-WQRHYEAKSA-N 598.846 4.666 30 40 KJEB C[C@@H](Oc1cc(N(C)C)ccc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O)C(=O)O 409288676 BJCJMPZOXYYMBN-MRXNPFEDSA-N 524.499 4.882 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)N2CCOCC2)cc1Br 409320109 PBIWSRMBHIAQBG-MRXNPFEDSA-N 636.341 4.563 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)OC)c(Cl)c1 409326513 LJWBCSMCMSJIJL-CYBMUJFWSA-N 506.784 4.587 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(Br)cc1 409353937 VBRLOOWQASKVKN-UHFFFAOYSA-N 520.840 4.541 30 40 KJEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCc1cccc([N+](=O)[O-])c1 409355092 BMMBZFFNLDBCRQ-UHFFFAOYSA-N 539.342 4.633 30 40 KJEB Cn1nc(-c2ccccc2)c(COC(=O)c2ccc(C#N)cc2)c1S(=O)(=O)c1ccc(Br)cc1 1392035 TXNPNAZNEIBMEJ-UHFFFAOYSA-N 536.407 4.911 30 40 KJEB CCOC(=O)c1c(NC(=S)N/C(=N\S(=O)(=O)c2ccccc2)c2ccccc2)sc2c1CCCC2 6130216 XYPQMYYRDUHWID-UHFFFAOYSA-N 527.693 4.926 30 40 KJEB COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc(Br)c1O 8467384 YVHGTIBEDUAJGM-QHCPKHFHSA-N 552.377 4.713 30 40 KJEB Clc1ccc(/C=N/Nc2nc(Nc3cccc(Br)c3)nc(N3CCOCC3)n2)cc1Cl 8872877 CIEYBCODJUHDLS-WYMPLXKRSA-N 523.222 4.967 30 40 KJEB COc1ccccc1NS(=O)(=O)c1ccc(N/N=C2\C(O)=Nc3ccc(C(C)C)cc32)c([N+](=O)[O-])c1 12529146 ZURVFOBOSKXJEK-UHFFFAOYSA-N 509.544 4.945 30 40 KJEB COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@@H]1CCCO1)[C@H]2c1coc2ccccc2c1=O 97939755 RVYAGXBJOFFMNY-QWQFASRJSA-N 541.600 4.885 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc(OC)cc2)nc1C 101278073 POQKNWZGKOKFOJ-BGJULJLKSA-N 546.601 4.753 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2cccc(F)c2)nc1C 102878361 FYBREPIPOGIOJI-YDJIHCHBSA-N 510.543 4.711 30 40 KJEB 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600.813 4.937 30 40 KJEB COc1ccc(NC(=O)COc2ccc(C3C4=C(CCCC4=O)N(C)C4=C3C(=O)CCC4)cc2OC)cc1 409378650 QYGQBNPYUMOFMV-UHFFFAOYSA-N 516.594 4.765 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1ccc(-c3ccc(C(=O)O)cc3)o1)C2=O 524732167 ZZLZWCFOROIOKL-FSCNSMQBSA-N 577.973 4.796 30 40 KJEB biogenic CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1O[C@H](C)C(=O)OC 1531383640 OSDNFHDVXRWWQV-OEZLLYBRSA-N 597.409 4.889 30 40 KJEB C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2sc3c(c2C(N)=O)CCC3)c1 3283309 IBSZYHUQEFZEEL-UHFFFAOYSA-N 546.070 4.631 30 40 KJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(OCCC(C)C)c(OC)c1 8383883 AJUARRTXZWCHJH-QYBDOPJKSA-N 509.599 4.668 30 40 KJEB COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@@H]1CCCO1)[C@@H]2c1cc(OC)c(OC)c(OC)c1 33354170 UPMVENFFJFSXEN-YGXLPCTBSA-N 563.647 4.805 30 40 KJEB Oc1c(I)cc(I)cc1/C=N/c1ccccc1I 100034157 UFPVSKIVPVYRRG-REZTVBANSA-N 574.925 4.957 30 40 KJEB 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CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)CC 409281219 MAMWBHILQNBKJL-ZDUSSCGKSA-N 503.353 4.834 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409365067 XBLUAONSLRPUGY-OAQYLSRUSA-N 529.022 4.884 30 40 KJEB O=C(COc1ccc(/C=N/c2ccc(Br)c(Cl)c2)cc1Br)N1CCOCC1 409382287 MPJWCIYUFKCZAX-FOKLQQMPSA-N 516.617 4.853 30 40 KJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Br)c(OCc2cccc([N+](=O)[O-])c2)c(Br)c1 409408903 ZURJZLQDJQFLBS-HZVDNRATSA-N 575.213 4.840 30 40 KJEB CCOC(=O)[C@@H](C)Oc1cc(N(C)C)ccc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531099675 MMDXYQQGKWAXDT-MDFSBEDCSA-N 543.462 4.735 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCc2nc(-c3cccnc3)no2)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C 1547204084 BSROZUIVDHPCMX-FJRRKFEMSA-N 703.104 4.799 30 40 KJEB biogenic COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1cc(OC)c(OC)c(OC)c1 9275376 XGRWICGUDAEUHI-VWLOTQADSA-N 527.614 4.670 30 40 KJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(CC)CC)cc1OCC 9313116 XIJXJIQBNYPZFR-FGEDTZIGSA-N 536.669 4.961 30 40 KJEB COc1cc2c(cc1OC)[C@H](c1cc(I)c(O)c(OC)c1)C1=C(CCCC1=O)N2 18196919 VRTIBQCQGKGFSN-FQEVSTJZSA-N 507.324 4.587 30 40 KJEB COc1ccc(/C=C2\Oc3c(CN4CCN(c5ccccc5F)CC4)c(O)cc(C)c3C2=O)c(OC)c1OC 71389131 UAFQGQRJVZCQQL-XYGWBWBKSA-N 534.584 4.804 30 40 KJEB CCCN1C(=O)/C(=C\c2cc(I)c(OCC(=O)O)c(OC)c2)S/C1=N\c1ccccc1 97944924 NCBGVDNIIHQXHH-PUCVJYRNSA-N 552.390 4.777 30 40 KJEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/N2C(=O)N[C@@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1OC 97980932 VFJMQPAUGOUNRK-VRRKWPKRSA-N 561.545 4.959 30 40 KJEB CN(C)CCCNS(=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 100049875 MSJXTBMNRCTIDR-UHFFFAOYSA-N 584.292 4.824 30 40 KJEB COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccco2)cc(Br)c1O 102649552 WTGWVHUXMNOMOE-JDDIYYEHSA-N 540.366 4.702 30 40 KJEB C[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)[C@@H]1C 150389816 UXTNPNSRDOPJRJ-RILDQMMFSA-N 679.756 4.809 30 40 KJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 408702377 AODQGBPSFFYKLX-FQEVSTJZSA-N 503.349 4.751 30 40 KJEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N(C(C)C)C2=O)cc(Br)c1OCC(=O)O 408907078 LQIOUMZPYTZPHO-DLIIZKKJSA-N 505.390 4.934 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCc2ccccc2F)c(OC)c1 408938455 AITFWJJHUIQLMU-DEESYGRUSA-N 657.095 4.587 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)cc(I)c1OCc1ccc(C#N)cc1 408939709 BNGLJHJQGXGFEF-XUCRKACVSA-N 851.436 4.867 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1c(C)n(Cc2ccccc2F)c2ccccc12 408959099 YGRGQNLPYRCQQV-XHCLQVDRSA-N 629.689 4.658 30 40 KJEB C#CCn1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21 408987306 OBOFISUDSVEFFX-CBPRFPNYSA-N 573.674 4.532 30 40 KJEB COc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 409064798 GIRSIARBGPDNPF-UHFFFAOYSA-N 586.062 4.923 30 40 KJEB COC(=O)[C@H](C)Oc1c(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Br 409284138 SPTBHHIPGJOPKG-JTQLQIEISA-N 602.077 4.815 30 40 KJEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCc1ccc2c(c1)OCO2 409292935 VYQWFTGPZGQBNN-UHFFFAOYSA-N 581.379 4.964 30 40 KJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)N2CCOCC2)c(Br)c1 409306269 OTTCBDIYIDXMHY-UHFFFAOYSA-N 626.733 4.818 30 40 KJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccc(Br)cc2)c(Br)c1 409406490 QVLVFOPLDRRQPY-SNHGZMDHSA-N 530.216 4.932 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(OCC(N)=O)c(I)c1 1531256681 UMGVWUQCNDIKEP-DFZVVERJSA-N 709.120 4.628 30 40 KJEB O=C(CN1C(C(=O)c2ccccc2)=C(N2CCCCC2)c2ccccc2S1(=O)=O)c1ccc([N+](=O)[O-])cc1 716096 ZZRVJUFWXZLJNR-UHFFFAOYSA-N 531.590 4.519 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(-c5cc(C(=O)O)ccc5C)o4)c(=O)n32)cc1 2049363 KNAMOYYVGRJTJV-YNMQQHPQSA-N 584.650 4.630 30 40 KJEB COc1ccc(/C=N/OCc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@H]4c2ccccc2)cc1 2418126 JOGPKEZYFZECLH-ULFANGQISA-N 509.566 4.851 30 40 KJEB C=CCn1c(SCCS(=O)(=O)Oc2ccc(Br)cc2)nc2sc3c(c2c1=O)CCCC3 3181851 SAKSPMXVEOTJRK-UHFFFAOYSA-N 541.514 4.786 30 40 KJEB COc1ccc(S(=O)(=O)/N=C(/[C@@H]2CC3=CC[C@@H]4[C@H](C(=O)C[C@@]5(C)C(=O)CC[C@H]45)[C@@]3(C)C2)N2CCCC2)cc1 5004918 BZYUSCTZJZVZLI-SEJJDAPLSA-N 538.710 4.815 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(F)cc1 8416165 VDMWEWFYRDKIDZ-GPUOULLFSA-N 507.558 4.548 30 40 KJEB CCN(Cc1ccccc1)c1ccc(/C=N/NC(=S)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1 12311293 NTLFIVKDBZOVIU-OVVQPSECSA-N 509.701 4.592 30 40 KJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc([N+](=O)[O-])cc1 102492174 PLDOSMUXLZDFJC-NPJIAGGLSA-N 509.603 4.702 30 40 KJEB COc1cc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCCN(C)C)ccc1O 102504490 LDHCZOOVTUREDF-TXTDGAROSA-N 530.621 4.662 30 40 KJEB CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)ccc1O 102628179 DASLQKPTAPYKNC-IUKMQXEJSA-N 560.584 4.807 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3OCc3ccc(C#N)cc3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1 163675238 HQEQJSIKEWSTRV-KAEGSSFASA-N 660.148 4.928 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1-c1cc(Br)ccc1O 408544245 UMBJJCNJNGTFIC-UHFFFAOYSA-N 524.784 4.892 30 40 KJEB CCOc1cc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCOC(C)C)ccc1O 408702680 OHYKZAHDANIROI-JOCHJYFZSA-N 518.404 4.947 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccc(C#N)cc3)c(=O)n2[C@H]1c1ccc(C)cc1 408826425 JHUAEGNRZVTMSB-PKYOQBLNSA-N 549.652 4.557 30 40 KJEB C#CCn1c(C)c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)c2ccccc21 408827360 JGPRJWCBSIQEHX-FCKOQQNDSA-N 584.019 4.890 30 40 KJEB C=CCc1cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc(OCC)c1OCc1ccccc1 408940442 CBVGMXDGCVRNMY-QLDBFJENSA-N 658.752 4.913 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OCc2ccc(Br)cc2)c1 408948178 KFKXDRYNBPOHOV-KKPDBWAYSA-N 653.530 4.549 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(C)n(-c2ccc(Cl)c(Cl)c2)c1C 408949427 LMQWDGAUDVVUGF-YVTKUGIUSA-N 630.529 4.921 30 40 KJEB CN1C(=O)/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)S/C1=N\c1ccc(Br)c(Cl)c1 409011166 MNZZSISTWVJDFJ-KTAJVBQSSA-N 550.862 4.574 30 40 KJEB CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(CC)C2=O)cc(Br)c1OCC(=O)OC 409073826 TYFSRXSIZPNWLL-KJEQNGCBSA-N 563.426 4.722 30 40 KJEB CCOC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409282206 GJIVKHRMZBUYHA-UHFFFAOYSA-N 540.454 4.815 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC 409285098 SRJGUQXKUNADHK-ZDUSSCGKSA-N 536.810 4.596 30 40 KJEB COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1OCC#N 409289317 LYUQJBIHJHVZQB-UHFFFAOYSA-N 581.208 4.680 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@@H](C)CC)c([N+](=O)[O-])c1 409290669 ADKOUWMZLBIYMI-ZDUSSCGKSA-N 503.353 4.698 30 40 KJEB CCOC(=O)COc1ccc2ccccc2c1C=Nn1c(CC)nc2ccc(Br)cc2c1=O 409296167 HIMCFBQJNKUKHG-UHFFFAOYSA-N 508.372 4.699 30 40 KJEB O=C(Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1 409406811 CTPZFGSRGXCJKX-UHFFFAOYSA-N 535.472 4.981 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(OCC(N)=O)ccc2ccccc12 1531245128 PHFUBXAHKOSSKG-JBCPZZPVSA-N 507.388 4.572 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc2c(c1)c1ccccc1n2CC 20215173 METJRGCBJMUFAP-YIOXSFGVSA-N 500.595 4.991 30 40 KJEB O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 32639433 NMQBRPAKLKMIRC-SIZOGPLSSA-N 502.967 4.593 30 40 KJEB CCOc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)ccc1O 33747137 AKIBHOILNPIBGO-DEOSSOPVSA-N 509.580 4.691 30 40 KJEB C=CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1Br 100137192 ZEEGIIJJRSXJTE-DHDCSXOGSA-N 520.177 4.751 30 40 KJEB C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc1OCC 408807740 OOZXYNHZWCHBFD-HZHRSRAPSA-N 530.964 4.996 30 40 KJEB CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(I)c1OC(=O)c1ccc(OC)cc1 408894914 LAYSIUCNEACYHE-CVKSISIWSA-N 594.427 4.539 30 40 KJEB C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC 408928100 ZKPQFNMGCGFHMC-GJFKPFFXSA-N 674.582 4.534 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc(I)cc2)c(I)c1 408939318 BCVBCVXNYUVOIH-CFXZTRMJSA-N 826.426 4.995 30 40 KJEB COc1ccc(N=C2NC(=O)/C(=C\c3cc(I)c(OC)c(I)c3)S2)cc1 408965297 JZXBCWUGRIDNAB-OQLLNIDSSA-N 592.196 4.805 30 40 KJEB C=CCOc1c(Br)cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1Br 409021345 CMDVRZGADAQLQL-WQRHYEAKSA-N 549.219 4.616 30 40 KJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(N)=O)c(Br)c1 409304950 MHOCSJJPBFNWGR-UHFFFAOYSA-N 615.120 4.728 30 40 KJEB COC(=O)c1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3ccc(OC)c(OC)c3OC)CC(=O)O4)C2=O)cc1 1081801733 UFTWOWKOSGZOEH-MEGCXXLRSA-N 516.502 4.556 30 40 KJEB Cc1ccccc1OCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)cc1 20264175 RUSRGMJQQWHLDP-AREMUKBSSA-N 504.583 4.576 30 40 KJEB 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)NCCc1c[nH]c2ccccc12 70692186 LHZFPJRWVSARAO-OGIUWMDNSA-N 588.745 4.982 30 40 KJEB biogenic COC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1F 100158202 CDGATFOVDDZBPE-PNTFMKQHSA-N 544.554 4.712 30 40 KJEB COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C\c2ccc(OCC(=O)Nc3ccccc3OC)cc2)C1=O 100274808 RJHIBVZCIQQXAK-UQQQWYQISA-N 512.562 4.898 30 40 KJEB COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 101311828 JCTJRWBIZNMHRH-UELWCWOBSA-N 552.518 4.577 30 40 KJEB CCOC(=O)c1c(NC(=O)/C(C#N)=c2\s/c(=C\c3ccccc3OCC)c(=O)n2-c2ccccc2OCC)sc2c1CCCC2 159341522 DRTHMYUTALJFBE-UAQISARPSA-N 643.787 4.955 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OCc3ccc(C#N)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 408928133 ZWDVRYNLKPTAQS-VPHSIRQSSA-N 600.096 4.911 30 40 KJEB C=CCc1cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 408939675 BMQPWJNZHKPQJL-IMUJYQDNSA-N 703.749 4.822 30 40 KJEB COc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)cc(I)c1OCc1ccccc1C#N 409077141 DBWQVBRDFFMKPV-MTJSOVHGSA-N 557.388 4.976 30 40 KJEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(Br)c(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)C1=O 409083117 KNXWARKNIVNNHL-UNOMPAQXSA-N 591.436 4.903 30 40 KJEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1c(F)cc(F)cc1Br 409359025 MMNUTGFINPWTTB-UHFFFAOYSA-N 525.375 4.823 30 40 KJEB COc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N\Nc4ccc(NC(C)=O)cc4)C3=O)n2)cc1 12364365 HHBMIRRJRBGBQR-QCKNELIISA-N 510.579 4.996 30 40 KJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(OC)c(OC)c2OC)cc1OC 13571729 YDRPHXBRZSLUFJ-UPCLLVRISA-N 506.555 4.984 30 40 KJEB CCCCCCCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccccc2Cl)C(C(=O)OCCOC)=C(C)N=3)c2ccccc21 97947646 YYDKTNBPSRRURC-UYUFHXMSSA-N 608.160 4.765 30 40 KJEB COc1ccc(/N=C2/S/C(=C\c3cc(Br)c(I)o3)C(=O)N2C)cc1 100252131 WRLMYTICZQCQEU-CZNZVWFISA-N 519.158 4.889 30 40 KJEB CC(C)CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nccs2)c1 102076797 BOMYMPURCGHMSA-AYWGPLOBSA-N 506.580 4.966 30 40 KJEB C=CCn1c(=O)/c(=C2/Sc3ccc(Cl)cc3N2C)s/c1=C1/C(=O)N(c2ccccc2)N=C1Nc1ccccc1 102100661 CVTNRAASZGGBGZ-ABHBNJMISA-N 572.115 4.680 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2cccc(OC)c2)nc1C 102935093 IJWVXTHDMAYPKD-MRJHHRETSA-N 522.579 4.580 30 40 KJEB N#Cc1ccc(OCC(=O)N2N=C(c3ccc(Br)cc3)C[C@]2(O)C(F)(F)C(F)(F)C(F)(F)F)cc1 408563887 RQNWIWTUQIIAML-SFHVURJKSA-N 568.243 4.858 30 40 KJEB COc1cc(/C=C2/SC(=Nc3ccc(Cl)cc3[N+](=O)[O-])NC2=O)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 408751698 ACLXUWDDVVMMAH-SRZZPIQSSA-N 590.979 4.824 30 40 KJEB O=C(COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)Nc1ccc(Br)cc1 408755687 LRBRPHMRTUOHJO-FSJBWODESA-N 514.292 4.729 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(OC)c(OCc3ccc(Cl)cc3)cc2Br)C(=O)NC1=S 408902584 KNIQBDOKWPFAEJ-CXUHLZMHSA-N 521.820 4.503 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(Cc4ccc(C#N)cc4)c4ccccc34)c(=O)n2[C@H]1c1ccc(OC)cc1OC 408927295 PJCIBZASZKIVIA-JHUDVDCUSA-N 618.715 4.690 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1 408938537 AOXDWPGCVAHWHY-ZMINGMPZSA-N 603.459 4.774 30 40 KJEB COc1cc(C(=O)Oc2ccccc2C=Nn2c(-c3ccco3)nc3ccccc3c2=O)cc(OC)c1OC 409129311 JHBBVRCNXKULAS-UHFFFAOYSA-N 525.517 4.784 30 40 KJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC#N)c([N+](=O)[O-])c1 409284129 KYJOXEIBMRODGP-UHFFFAOYSA-N 518.755 4.803 30 40 KJEB COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OC(C)C 409303385 HEMXPEIMMOAJKA-UHFFFAOYSA-N 503.353 4.869 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc4nc(CCCC(=O)O)[nH]c4c3)C[C@H]1C)C2=O 524729931 OTEJMGJCKHJRGF-QWVSSGJLSA-N 539.972 4.560 30 40 KJEB biogenic CCOc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)OC(C)C 1531169784 CXQOWAAWWWBYJY-QDTIIGTASA-N 589.443 4.976 30 40 KJEB COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(=O)O 1531192341 FBMJWIMHCFAPFK-MRUKODCESA-N 567.234 4.573 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1OCC(=O)OC(C)C 1531227116 QXKPKUZKXVDSPL-NLOAGFHQSA-N 500.393 4.885 30 40 KJEB O=C(CS(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1ccccc1SC(F)(F)C(F)(F)C(F)(F)F 2685190 HAHXOBCCSFRMJU-UHFFFAOYSA-N 520.404 4.890 30 40 KJEB CCOC(=O)COc1ccc(Br)cc1/C=C1\S/C(=N/c2ccccc2)N(CCOC)C1=O 9311678 CBBZIEBDAUDEEX-QJYUKRAPSA-N 519.417 4.641 30 40 KJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Br)cc2)cc1Cl 13712173 MNTIMSJTAGQDTO-FQEVSTJZSA-N 507.812 4.641 30 40 KJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(CCCN4CCOCC4)Cc4cccc(OC)c4OC)[C@H]3C[C@@H]12 70687634 VPSXFBMPWJDTHT-ZPELVRFXSA-N 526.718 4.542 30 40 KJEB biogenic CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1 97955196 DCHHFRWCCWYDEC-PEBXRYMYSA-N 534.590 4.743 30 40 KJEB CCCC(=O)Nc1ccccc1C(=O)OC/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(OC)cc1 100040147 ODPOOAJVJLKLAH-FAJYDZGRSA-N 535.513 4.923 30 40 KJEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC(C)C)cc2)cc1 102369373 ZLQRTIJPVQDPNA-CZNAVJSXSA-N 503.599 4.970 30 40 KJEB COc1cc(/C=C/C(=O)c2ccc(N3C(=O)C[C@H](Sc4nc(N)c(C#N)c(C5CC5)c4C#N)C3=O)cc2)cc(OC)c1OC 113559986 GCXSKTGGXNRKQT-VVJPYVISSA-N 609.664 4.631 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(-c5cccc([N+](=O)[O-])c5)o4)c(=O)n32)cc1 408847004 OPFVTQYHMXHFFU-DBXPASCUSA-N 571.611 4.531 30 40 KJEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(I)c1OCc1cccc(C(=O)O)c1 408913165 SXEXZVLMUOQVKO-MSXFZWOLSA-N 547.305 4.931 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCc2ccccc2)c(OCC)c1 408950725 MNATVAIVHSSZBS-SLABUNATSA-N 697.583 4.947 30 40 KJEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc(OCC)c1O 408999350 KOEQDWGILYHSJM-UOOXJCEYSA-N 566.679 4.768 30 40 KJEB CC1(C)CC(=O)C2=C(C1)N(CC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)ccc1O 409033666 OOHXHJRVGCEZFR-UHFFFAOYSA-N 502.405 4.925 30 40 KJEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCC(=O)O)c(Br)c1 409071576 KHUYFRFGMJEONO-UHFFFAOYSA-N 502.405 4.886 30 40 KJEB CCCN1C(=O)N/C(=C/c2cc(I)cc(I)c2OCc2ccccc2C#N)C1=O 409231913 FWUUUXRAQDKSHU-GIJQJNRQSA-N 613.193 4.649 30 40 KJEB CCOC(=O)COc1c(OCC)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409284338 RAGJLZAYFWIOKW-UHFFFAOYSA-N 586.557 4.949 30 40 KJEB COC(=O)COc1c(OC)cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409297214 KQNHEAOZPGLCNE-UHFFFAOYSA-N 574.590 4.855 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1O[C@@H](C)C(=O)OC 409314049 DXNDVIDKWKWGHT-ZDUSSCGKSA-N 581.261 4.705 30 40 KJEB CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O 409320260 AMGMYPWIECJIKR-UONOGXRCSA-N 561.389 4.714 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c(Br)c1 409320648 BTUKYZDXOSCLHU-MRXNPFEDSA-N 606.315 4.555 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1[C@H](C)NC(=O)c1ccccc1C 409345484 JCYOIQMRLLSXGF-IBGZPJMESA-N 521.643 4.560 30 40 KJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(Br)cc1 9312964 DGPNYCBECXATES-GOBYDPEUSA-N 527.459 4.926 30 40 KJEB C=CCOc1c(I)cc(/C=C2\S/C(=N/c3ccc(F)cc3)NC2=O)cc1OC 59105736 LMPQJBVDHHMRIY-BOPFTXTBSA-N 510.328 4.895 30 40 KJEB COc1ccc([C@]2(CCNC(=O)CCC(=O)OCC(=O)[C@@]3(O)CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@@]43C)C[C@@H](C)N(C)C[C@H]2C)cc1 79216723 OMUYNHPTGXLOKQ-FYNDMYCPSA-N 720.948 4.926 30 40 KJEB biogenic O=C1C(=O)N(CCc2ccccc2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2 101072408 ZYXDSAANMDONOI-SBXHHDGASA-N 520.379 4.885 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl 112264025 WQWXDEVTGWOXKF-CYBMUJFWSA-N 534.425 4.691 30 40 KJEB C=CCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3cc(C(C)(C)C)ccc3O2)s1 225604211 FQXWQILPTNVPCL-NRFANRHFSA-N 560.723 4.717 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Cl)ccc3OCC#N)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 408984796 MXAPXDIGPUCMCJ-JQTKYWOZSA-N 616.095 4.509 30 40 KJEB C#CCOc1c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc(Br)cc1OC 409151716 HXBIEWOMKCWQFB-RGVLZGJSSA-N 529.412 4.762 30 40 KJEB CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1Cl 409280910 LANQBKZLBPNROC-ZDUSSCGKSA-N 506.784 4.587 30 40 KJEB C=CCc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@H](C)C(=O)O 409289197 FGSPAJYFULWOFJ-OAHLLOKOSA-N 542.430 4.928 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)OC(C)C)c([N+](=O)[O-])c1 409314964 UBVXNUBXWGJETR-OAHLLOKOSA-N 575.416 4.802 30 40 KJEB Cc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)n2C)c1 409348477 PMAKAIKPXSPSEZ-GOSISDBHSA-N 536.727 4.869 30 40 KJEB COC(=O)[C@@H](C)Oc1c(I)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 1531162070 YTJVCPHDDTWKSG-OXDZLNHXSA-N 642.288 4.892 30 40 KJEB COCCc1noc([C@H](CCS(C)(=O)=O)NC(=O)C[C@H](C2=C(O)C[C@@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2=O)c2ccc(SC)cc2)n1 1547208951 PJUMEVKYLKYXEG-IFROKMGZSA-N 778.302 4.852 30 40 KJEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(Cl)c(Cl)c2)s1 9425116 CDHXRDZXESLFIC-SFHVURJKSA-N 504.351 4.707 30 40 KJEB CCOc1ccccc1/N=C1/S[C@H](CC(=O)Nc2ccc(OC)c(Cl)c2)C(=O)N1C[C@H]1CCCO1 15911414 KJMDSUDGFOBMEL-BQFCDBGHSA-N 518.035 4.887 30 40 KJEB CNC(=O)COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCOC)C3=C2C(=O)CC(C)(C)C3)cc1Cl 16362819 OAQSAABZEDIZJD-UHFFFAOYSA-N 529.077 4.797 30 40 KJEB O=C(C1=C[C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 18061134 NXADPDOIJIXCOX-ROXDYWFKSA-N 508.961 4.718 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2cccc(OCC)c2)nc1C 53339829 QKHKOMYQGDOTPZ-QFIPXVFZSA-N 550.589 4.581 30 40 KJEB O=C(c1ccccc1N/N=C1/C(=O)N(c2nc(-c3ccccc3)cs2)N=C1c1ccccc1)N1CCOCC1 100530650 OHMZUNILOMCAPI-HMZBKAONSA-N 536.617 4.502 30 40 KJEB COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 101299789 OZCGEXQVTIUGGG-BHZORKMISA-N 589.783 4.998 30 40 KJEB NC1=C(c2nc3ccccc3s2)C(=O)C[C@]1(c1nc2ccccc2s1)n1cnc2ccccc2c1=O 101778764 YKWCRAHWBPSXIF-MHZLTWQESA-N 507.600 4.702 30 40 KJEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)ccc1OCC(C)C 102175372 LFTQSQKFFQKJIH-NPJIAGGLSA-N 501.539 4.955 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C 102862854 CHUOGDDZKSDFCH-MOBKVPTQSA-N 552.605 4.589 30 40 KJEB N#Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2o1 102930108 JMPYEHNSCNIFLM-UHFFFAOYSA-N 543.970 4.793 30 40 KJEB CCC[C@@H](C)N1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N\c1ccc(OC)cc1 102961590 CEDYVZXBTXBRFW-BUOZQURKSA-N 500.577 4.761 30 40 KJEB COc1cc(C=NNc2ncc(F)c(N3CCOCC3)n2)ccc1OCc1ccc(Cl)cc1Cl 408730424 QTRHHIWSTCXTHQ-UHFFFAOYSA-N 506.365 4.793 30 40 KJEB CCOC(=O)c1ccc(COc2c(/C=N\N[C@@H](O)COc3ccc([C@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)cc(I)cc2OC)cc1 408944631 GWJJFUDRDNBSJB-PVEPWZHISA-N 802.619 4.576 30 40 KJEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1Br 409039973 RWJIJRUUQFYJCQ-OCEWKHMESA-N 597.531 4.913 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O[C@@H](C)C(=O)OCC 409312944 OLQGQUXWBRQIHZ-HNNXBMFYSA-N 545.390 4.622 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC#N)c(OCC)c1 409317395 QGKWOEPKPBLXIO-UHFFFAOYSA-N 503.784 4.948 30 40 KJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc(Cl)cc([N+](=O)[O-])c1OCC#N 1531195438 NOFZLQBWNBZUEB-GATIEOLUSA-N 518.755 4.803 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n([C@H](C)C(=O)OC)c2ccccc12 1531245190 RZRABRXKZSVZIF-NKZWWHGNSA-N 509.404 4.991 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)OC)cc1Br 1531329464 WPVURAKSJHQYFE-LGXUHMPSSA-N 581.261 4.878 30 40 KJEB C#CCOc1c(Br)cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(CC)C2=O)cc1OC 35656409 YQUGLWOGAPXXHK-NVHABHRXSA-N 515.385 4.792 30 40 KJEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccccc1 97965926 CRJWEEUOQJZPSD-SSEXGKCCSA-N 548.643 4.840 30 40 KJEB 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(Br)cc3)N2C=C1)c1ccccc1 101064562 HCCOQHFZWAOTQM-DRZCSJLFSA-N 597.421 4.556 30 40 KJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1 102506938 QKLDOCVEDZGYBG-JBCNATCCSA-N 522.535 4.550 30 40 KJEB COc1ccc(/N=C2\S/C(=C/c3ccc(Br)cc3)C(=O)N2CCCN2CCOCC2)cc1 102926623 MZPSBWWZKLXFDP-GVPYCIPCSA-N 516.461 4.784 30 40 KJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1OCC 102930950 DBUBLDZYZCQOBB-ZLYDLHQSSA-N 531.609 4.516 30 40 KJEB COc1cc(-c2cs/c(=N\C3CCCCC3)n2/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc(OC)c1OC 102960149 HRDDUNKSCSYATL-MSLOYFNFSA-N 540.598 4.995 30 40 KJEB COc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]3C=C(C(=O)c4ccccc4)C=CN23)cc1Br 104056395 YOFZTKJFGWYBFW-ZDEZRRDYSA-N 583.438 4.836 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OCC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 164009192 GHXHOPAWSUIKGH-XDYZZPCYSA-N 639.730 4.665 30 40 KJEB C=CCc1cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccccc1F 408943009 DZPQYAZFXCTIHE-ABNPQKIUSA-N 632.689 4.654 30 40 KJEB C#CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1Br 408986156 ZUGGAPYSMROFFX-AUWJEWJLSA-N 508.155 4.743 30 40 KJEB COC(=O)C1=C(C)N(c2ccc(Cl)cc2)/C(=C\c2ccc(OCC(=O)NCc3ccccc3)cc2)C1=O 408996897 FJJZNYAXKNHWHA-XYGWBWBKSA-N 516.981 4.912 30 40 KJEB CCOc1cc(/C=N/NC(N)=S)ccc1OCC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 409005187 DHNATRWCGIPBIP-OKCVXOCRSA-N 506.672 4.738 30 40 KJEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(Cl)c(OCc3ccccc3C#N)c(OC)c2)C1=O 409078127 GRQDTHJWLFIIJR-NDENLUEZSA-N 526.998 4.757 30 40 KJEB COC(=O)COc1c(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 409295037 CVKFUDGPFOIFBJ-UHFFFAOYSA-N 607.373 4.923 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(=O)OC)c(OCC)c1 409300969 BMVJPOSNTDMEIE-UHFFFAOYSA-N 628.261 4.549 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409353106 GSGMLKKTAFAKQA-MRXNPFEDSA-N 514.449 4.757 30 40 KJEB C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21 409386098 CWRVIAPRFXMOEG-YRIXTDLASA-N 612.107 4.500 30 40 KJEB CCOC(=O)C1=C(N)N(c2ccc(OC)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 1022937 FZDNFUGEPQWLDG-DEOSSOPVSA-N 536.625 4.701 30 40 KJEB COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc(Br)c1O 97953132 LJXUTJCXIZBJHB-MCMMXHMISA-N 540.366 4.858 30 40 KJEB COc1ccc(CCC(=O)N[C@]2(C(F)(F)F)C(=O)N(Cc3ccc(OC)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 97954574 SYIPGWGVEIWALE-NDEPHWFRSA-N 544.570 4.739 30 40 KJEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\s/c(=C(/C#N)C(=O)C(C)(C)C)n(-c3ccccc3OC)c2=O)cc1OC 97981806 KUVHEJKNVJRYBT-PTJUAQFZSA-N 620.731 4.896 30 40 KJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(Br)cc2)nc1C 102928698 XVAMQUAHYXDOMB-WOOAAIBNSA-N 557.422 4.944 30 40 KJEB CCOC(=O)C[n+]1cccc(C(=O)CC2(O)C3(Cl)[C@@]4(Cl)C5(Cl)C(Cl)(Cl)C6(Cl)[C@]4(Cl)C2(Cl)[C@@]6(Cl)[C@]53Cl)c1 150394530 HWCPXKVHFAKJBO-CBWSOEPYSA-N 698.876 4.904 30 40 KJEB CC(=O)O[C@H]1C[C@@H](O)C(C)(C)[C@@H]2C[C@@H](OC(C)=O)[C@@]3(C)C4=CC[C@H]([C@H](CO)C[C@H](O)[C@@H]5OC5(C)C)[C@]4(C)CC[C@@H]3[C@@]12C 253500661 HWMGIUOYPRKTIB-KDYRLZNXSA-N 590.798 4.573 30 40 KJEB biogenic,in-vitro C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCC)c(Br)c4)c(=O)n32)cc1 408849169 VIOKWEPGSXKASX-ZDQFFALBSA-N 583.504 4.524 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccc(Cl)cc3)c(I)c2)C(=O)NC1=S 408902583 KMOFHAKBUVUOHK-OVCLIPMQSA-N 664.690 4.941 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OCc2ccc(Br)cc2)c1 408948175 KFKXDRYNBPOHOV-CXULKPBBSA-N 653.530 4.549 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccccc2)c(Br)c1 408951909 NNLUAJSWBRILTB-QPFMNXPFSA-N 653.530 4.549 30 40 KJEB COc1ccc(N=C2NC(=O)/C(=C\c3cc(I)cc(I)c3O)S2)cc1 408962772 USXVCBKKVAONER-VGOFMYFVSA-N 578.169 4.502 30 40 KJEB C=CCOc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2 409029856 BSZQGZLUOVRWKE-XKGHIZKOSA-N 510.615 4.516 30 40 KJEB CCOc1c(I)cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1OC 409138578 DXONJWPSFPXXLC-YBEGLDIGSA-N 542.782 4.752 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1OC 409289940 PVQHLUSEEIUEKQ-HNNXBMFYSA-N 530.419 4.678 30 40 KJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(I)c(OCc2ccccc2F)c(I)c1 409404271 KGGAJJNMZXCULA-WZBLMQSHSA-N 642.206 4.755 30 40 KJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc(Br)cc([N+](=O)[O-])c1O 1531109968 SJNCUICXFNJHQP-AFPJDJCSSA-N 524.169 4.715 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1O[C@H](C)C(=O)OC 1531303389 GVCAQJTWUHRVMK-WPSVBWTFSA-N 516.392 4.504 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(OC)c1O[C@@H](C)C(=O)OCC 1531319229 HENLKFIFKSDZPI-ZKJHFGPLSA-N 550.837 4.986 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc(OC)c1OCC(=O)OC 1531319463 WQFXJSVTTPCKDR-RCMPGLAHSA-N 581.261 4.878 30 40 KJEB COc1cc(/C=N\Nc2ccc(C(F)(F)F)cn2)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 35103934 IPQIPJCSXCPQII-RAWMCFOBSA-N 510.450 4.539 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc([N+](=O)[O-])cc4)[C@H]3c3cccc(O)c3)c2c1 35165392 YKFYBKXYHSUQFH-RUZDIDTESA-N 513.506 4.611 30 40 KJEB CC1(C)SC(=S)N(/N=C/c2cc(Br)ccc2O)[C@@H]1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1 100099302 VXXFCLFWNNZLGY-PPAWOMOGSA-N 540.421 4.759 30 40 KJEB O=C(C[C@](F)(C(F)(F)F)C(F)(F)CC(=O)[C@@](F)(CO)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F 100502036 OSHIDADUGQHXMQ-NKWVEPMBSA-N 534.162 4.907 30 40 KJEB COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc(OC)c1OC 102646335 QXMZGUHXPYQOFR-NSOCNUKWSA-N 529.589 4.700 30 40 KJEB O=C(NC1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)[C@@H](C(=O)c1ccc2ccccc2c1)[C@@H]1OC(=O)c2ccccc21 102944586 UBKLJIUHBTWPQD-WVXBCFDCSA-N 563.949 4.765 30 40 KJEB CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C\c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)c(=O)n1-c1ccccc1C(F)(F)F 102963042 QYTBOPAGKMYCEE-WBWXLFFHSA-N 611.627 4.885 30 40 KJEB C=CCN1C(=O)[C@H](CC(=O)Nc2cc(OC)c(Cl)cc2OC)S/C1=N\c1cc([N+](=O)[O-])ccc1C 103715648 KOZPWDSKIWINOV-UOODYVSWSA-N 518.979 4.720 30 40 KJEB COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCc1ccccc1C#N 408784281 ANAFRXJZFKFJOU-SRZZPIQSSA-N 546.377 4.883 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Br)c(O)c(Br)c4)c(=O)n32)cc1 408853604 QFNTVFOYWWRQSV-VLOXRPPESA-N 634.346 4.594 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(OC)c(OCc2ccc(F)cc2)cc1Br 408941307 CTSKMHJZOKLPNL-ZZPIOTAZSA-N 701.546 4.696 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)cc(I)c1OCc1ccccc1C#N 408950608 MJIMQRYUDYAKRN-PBBAZZSJSA-N 851.436 4.867 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1c(C)n(Cc2ccccc2F)c2ccccc12 408959098 YGRGQNLPYRCQQV-UAJVVIKVSA-N 629.689 4.658 30 40 KJEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(Br)cc1OCc1ccc([N+](=O)[O-])cc1 409099213 QWPVGSTUKJSISP-FOKLQQMPSA-N 502.281 4.694 30 40 KJEB CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C\c2cn(CC(N)=O)c3c(CC)cccc23)C1=O 409134972 QJEPIQIUXWMIER-NDENLUEZSA-N 510.015 4.886 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)cc1OCC 409272676 OBNHSPIPISUHBQ-YVLHZVERSA-N 569.355 4.952 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(O[C@@H](C)C(=O)OC)c([N+](=O)[O-])c1 409316486 YEGCCBNLVYUZDH-HNNXBMFYSA-N 575.416 4.631 30 40 KJEB C#CCOc1c(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc(Br)cc1[N+](=O)[O-] 409323345 NJVDLFHCLVSSAY-UHFFFAOYSA-N 548.191 4.676 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)N2CCOCC2)c(Br)c1 409325029 WRVXHNAILGYBRC-UHFFFAOYSA-N 671.184 4.756 30 40 KJEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCC(=O)Nc1ccc(Cl)cc1 409356157 FGWOSZNIFNWWQU-UHFFFAOYSA-N 571.815 4.816 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OC(C)C)c(OC)c1 1531255833 SCQKRNGMPSQBLX-BYEGDDEQSA-N 530.419 4.894 30 40 KJEB C=CCc1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)OC 1531326133 AFBFMFQNJSEISJ-KXVDBBMMSA-N 542.430 4.844 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(OC)cc1OC 678675 MQDOYCRTSRDRGQ-MYUZEXMDSA-N 507.583 4.646 30 40 KJEB N#Cc1cccc(NC(=O)COC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)c1 3234716 UJZRIHLRBDNQMQ-BUHFOSPRSA-N 516.513 4.712 30 40 KJEB COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 97954057 MRDBGGJXCUCWNU-XMMPIXPASA-N 530.558 4.868 30 40 KJEB CCOC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3cccs3)C2)[C@@H]1c1cccnc1 100172136 YIVMRIZADFHHHX-OYDLWJJNSA-N 561.635 4.809 30 40 KJEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1 102483460 NDIPOFQETKIBMI-HOGKFDNTSA-N 536.562 4.940 30 40 KJEB N#Cc1ccccc1COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1 103860200 UDUXOVCISKRTCK-LPYMAVHISA-N 518.392 4.731 30 40 KJEB Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2Br)cc1 408761782 HOEYQHRALMHRBP-WSDLNYQXSA-N 535.332 4.788 30 40 KJEB C=CCc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc(Br)c1OCC(=O)OC 408767977 BASFWIJNVVMGRR-BKVHRCCISA-N 517.445 4.891 30 40 KJEB C=CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1I 408984855 TVLOYPHOLFXZGB-YBEGLDIGSA-N 581.204 4.847 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 409002568 VBZQGQIURBYKEK-ZHGFHMGHSA-N 582.678 4.518 30 40 KJEB C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)c1 409041836 VVSHTHZDXAKRIP-OCEWKHMESA-N 553.080 4.805 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(OCC)c1OS(=O)(=O)c1ccc(Cl)cc1 409065267 HFDUJWHZHZOKOJ-LFVJCYFKSA-N 597.045 4.910 30 40 KJEB C=CCc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc(OC)c1OS(=O)(=O)c1ccccc1 409069598 WEAZBROIWZPVCH-UHFFFAOYSA-N 577.655 4.689 30 40 KJEB C=CCOc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)cc1OC 409286086 VNQHGGCMBKPVNG-UHFFFAOYSA-N 507.182 4.686 30 40 KJEB O=C(O)c1cccc(COc2c(Br)cc(Cl)cc2C=Nn2c(O)nc3ccccc3c2=O)c1 409357822 KEJDRVLOXHUFHE-UHFFFAOYSA-N 528.746 4.677 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(N)=O)c(Br)c1 1531227122 RUIZTUPJMDIGGK-NSKAYECMSA-N 615.120 4.773 30 40 KJEB COCCc1noc([C@H](CCS(C)(=O)=O)NC(=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)n1 1547138422 AFGQIVPYZMJVBQ-XUYUDPKCSA-N 778.302 4.852 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(CC)CC)cc1OCC 97953993 UVTJEJVHJDLGQB-HHHXNRCGSA-N 538.641 4.565 30 40 KJEB COc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N/Nc4ccc(NC(C)=O)cc4)C3=O)n2)cc1 100006069 HHBMIRRJRBGBQR-GDWJVWIDSA-N 510.579 4.996 30 40 KJEB Nn1cnnc1N/N=C/c1cc(Br)cc(Br)c1OCc1ccc(Cl)cc1Cl 100526304 LCXQYPHIFJWUTA-GEVRCRHISA-N 535.027 4.849 30 40 KJEB CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)ccc1OCc1ccccc1 102893229 RYNKERAJEVSOTL-QMMFTLRZSA-N 572.658 4.809 30 40 KJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(Br)c2)cc1 102929871 IKBKOOHRDXMHAK-AYWGPLOBSA-N 524.415 4.946 30 40 KJEB COCCN1C(=O)[C@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)S/C1=N/c1ccc(SC(F)F)cc1 102961384 SKQKZRBSCMGLQA-IWZUTMLHSA-N 540.570 4.525 30 40 KJEB COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccccc3)C2)[C@H]1c1cccnc1 103008566 CNVPDKUXRXYBOZ-GMKZXUHWSA-N 577.559 4.847 30 40 KJEB CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H]2OC(C)(C)O[C@H]([C@H]2C)[C@@H]1C)C4=O 263607648 SEJPVDHBDVWGKK-XYLBDMSTSA-N 693.790 4.858 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OCC 408927287 PBCBMHNTVVINGX-WHNPURCTSA-N 557.697 4.899 30 40 KJEB 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(Br)c1 408956337 REMSUJCCMHKBCN-NWKPPJFGSA-N 731.984 4.900 30 40 KJEB COC(=O)COc1ccc2ccccc2c1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409277497 AQAVAKLLHIMLCU-UHFFFAOYSA-N 508.372 4.870 30 40 KJEB COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O 409277623 CCSXLLPDLSZXBE-CQSZACIVSA-N 556.453 4.733 30 40 KJEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Br)c1O[C@@H](C)C(=O)OC 409293970 KJMJTNYMUVTJPL-ZDUSSCGKSA-N 581.261 4.705 30 40 KJEB COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(OC)c1O[C@H](C)C(=O)O 409301934 CCWMPUFIPGZNRZ-MRXNPFEDSA-N 543.532 4.570 30 40 KJEB CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OC(C)=O 409319861 MVGOLXDCTFMEIZ-CYBMUJFWSA-N 531.363 4.787 30 40 KJEB CCOc1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(N)=O 1531282399 SQXFVWPPVIYEOL-OZHCYYCFSA-N 580.277 4.580 30 40 KJEB C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CCC3)nc2sc3c(c2c1=O)CC[C@@H](C)C3 2679459 DQHJNZZQFDNYEY-CYBMUJFWSA-N 529.709 4.836 30 40 KJEB N#Cc1ccc(COC(=O)c2cc(NS(=O)(=O)c3cccs3)cc(NS(=O)(=O)c3cccs3)c2)cc1 3297058 LRCKWJRCZZXSTB-UHFFFAOYSA-N 559.672 4.640 30 40 KJEB COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 9846337 SLSKMIBIYVYBES-OJEZVBBGSA-N 519.623 4.915 30 40 KJEB COc1ccccc1[C@H]1C(C(=O)c2ccc(OCc3ccccc3)cc2)=C(O)C(=O)N1CCCN(C)C 20390173 SIFCFIHZSRBEOK-MHZLTWQESA-N 500.595 4.804 30 40 KJEB CCOc1ccc(/C=N\N=C(N/N=C\c2ccc(OCC)cc2)N/N=C\c2ccc(OCC)cc2)cc1 100930568 HQMHYINJBTUUNN-PTMFSNENSA-N 500.603 4.820 30 40 KJEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(N3CCC(Cc4ccccc4)CC3)cc2)cc1 101299476 FKPFGOFJOZXSOD-NLFKXYSESA-N 589.783 4.998 30 40 KJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccncc2)cc1OCC 102567885 VGLYLYZIPZLGSA-ONQGDUAMSA-N 530.577 4.662 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C 112263870 BQTMOSCZNBXVBO-QFIPXVFZSA-N 542.061 4.762 30 40 KJEB Cc1cc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(OCC#N)c(Br)c3)C2=O)ccc1Br 408762584 PNWUHRAUXRVJEM-NTUHNPAUSA-N 598.045 4.851 30 40 KJEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OCC 408776788 ZAZSRSFBFMJABL-WOJGMQOQSA-N 546.361 4.538 30 40 KJEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OCc1cccc(C(=O)O)c1 408909404 GZHVRVXIFQWQEM-GATIEOLUSA-N 515.320 4.874 30 40 KJEB C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 408991058 YWMKCZUTZGLAHJ-AYTQJLEDSA-N 659.558 4.727 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc(OCC)c1OS(=O)(=O)c1ccccc1 409070275 ZRFMHQONCQRDGX-XIEYBQDHSA-N 576.627 4.647 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OCC 409077736 GQHKNTLAFRBGRD-ACJNQYEBSA-N 614.123 4.947 30 40 KJEB CCN1C(=O)/C(=C\c2ccc(Br)cc2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409164550 KDBUFZPNLXKJRC-SQJAOTTLSA-N 500.418 4.545 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC(=O)Nc1ccccc1C 409290881 NRRQQSVSPXDVSX-UHFFFAOYSA-N 549.425 4.938 30 40 KJEB COc1cccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1O[C@H](C)C(=O)O 409301850 BLDIWLFLUOJPGG-OAHLLOKOSA-N 511.456 4.825 30 40 KJEB CCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(Br)c1OCC(N)=O 409303875 IHMZEDASJVIQNU-UHFFFAOYSA-N 589.368 4.990 30 40 KJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)cc1OC 409334450 XYOJUMGSBXEVHK-XDHOZWIPSA-N 503.374 4.698 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(OCC)c1OCc1ccc(C)cc1 409374564 TYQAWLZEFIKLHU-BUVRLJJBSA-N 500.551 4.956 30 40 KJEB O=C(COc1c(Br)cc(Cl)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O)N1CCOCC1 409405482 NYPRSZVPQVUOSH-UHFFFAOYSA-N 581.854 4.599 30 40 KJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccc(Br)cc1 409407592 MWJYHKHYSUPAOE-WZBLMQSHSA-N 530.762 4.731 30 40 KJEB CCOc1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(=O)N1CCOCC1 1531337329 YCSVWGDYEVDXIJ-ZTCTXGLISA-N 650.368 4.954 30 40 KJEB CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(Br)s1 8405521 WXVHRODFTDGIFX-LJQANCHMSA-N 518.389 4.763 30 40 KJEB CCOc1cc(/C=N/Nc2nc(C)cc(COC)c2C#N)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 8741190 HLCUTMMUZXWUDI-LGJNPRDNSA-N 506.475 4.862 30 40 KJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Oc3ccccc3)c2)c(C)c1 102502285 KCBWTDVELAWQQX-TXTDGAROSA-N 528.605 4.550 30 40 KJEB CCCCCCCCOc1ccc(/C=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1 102983835 OUHGDUOGXCMYCO-LHLOQNFPSA-N 518.636 4.801 30 40 KJEB Cc1ccc(S(=O)(=O)Oc2ccccc2/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3C)NC2=O)cc1 408751690 ABISEINWGZPXDS-HYARGMPZSA-N 509.565 4.871 30 40 KJEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(I)c(OCC(=O)OC)c(I)c3)S2)cc1 408757036 ZGDVQDODSFIFNW-YVLHZVERSA-N 648.260 4.902 30 40 KJEB COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(Br)c(OCC#N)c(OC)c4)c(=O)n32)c1 408780994 PJFSJGJDABAAHC-ZGOFBEGVSA-N 645.535 4.556 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Cl)ccc3OCC#N)c(=O)n2[C@H]1c1ccc(OCC)cc1 408916040 TZUGNGJIWWWAQB-AYTQJLEDSA-N 600.096 4.890 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2cccc(F)c2)c(Br)c1 408945117 HGCOTRSAUUSPEK-KKVRIENKSA-N 671.520 4.688 30 40 KJEB C#CCOc1c(Br)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1Br 409044302 BSLLOYLSUKVQSQ-UHFFFAOYSA-N 505.206 4.925 30 40 KJEB N#Cc1ccccc1COc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1I 409108314 ZXRVRRBUMBMEAY-WSDLNYQXSA-N 553.331 4.974 30 40 KJEB CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc(Br)c1OCc1ccccc1C#N 409240098 OMBWQYUWWZIDIF-YDZHTSKRSA-N 605.445 4.838 30 40 KJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c(I)c1 409278768 FXOSRTTWNSAMKZ-UHFFFAOYSA-N 565.209 4.846 30 40 KJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OCC(=O)N4CCOCC4)c(Br)c3)cc12 409279966 AHEAQTKIZCXQNN-UHFFFAOYSA-N 617.456 4.701 30 40 KJEB O=C(O)COc1c(Cl)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409291432 CLVWXTCIVBTHCE-UHFFFAOYSA-N 518.869 4.717 30 40 KJEB COC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1OC 409294719 BODBODHRXBUDMO-MRXNPFEDSA-N 555.509 4.922 30 40 KJEB C=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OCC)c1O[C@H](C)C(=O)O 409304104 IZEKITGJQDNPEA-OAHLLOKOSA-N 528.403 4.583 30 40 KJEB CC(C)OC(=O)COc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409305376 MVQDMXWAKBGEBE-UHFFFAOYSA-N 545.390 4.577 30 40 KJEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCc1cccc(C(=O)O)c1 409308580 YACHENNKFKLIEO-UHFFFAOYSA-N 581.379 4.934 30 40 KJEB Cn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 409344100 JFWWZRSIKURQIR-UHFFFAOYSA-N 535.482 4.595 30 40 KJEB CC[C@@H](Sc1nc(-c2cccc(OC)c2)c(C#N)c(=O)[nH]1)C(=O)Nc1sc2c(c1C#N)CCCC2 2757920 MPEKJXXABYNDGH-LJQANCHMSA-N 505.625 4.639 30 40 KJEB C=CCc1cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc(Br)c1OCC#N 59136371 JXBBXSLJLRKPBR-RVDMUPIBSA-N 500.349 4.891 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@@H]2c2ccc(O)c(OCC)c2)nc1C 101277433 QKRHTXPCTJVQJA-AYWGPLOBSA-N 564.616 4.842 30 40 KJEB O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 101316865 VFWPBQQCOQQMHC-SKVYUPKPSA-N 523.385 4.856 30 40 KJEB O=C1C(=O)N(CCCn2ccnc2)[C@H](c2cccc(OCc3ccccc3)c2)/C1=C(\O)c1ccc2c(c1)OCCO2 102569841 LPEFLPRINMICQQ-WGGXKBPPSA-N 551.599 4.745 30 40 KJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2nccs2)cc1OC 102799007 ZLVSPPOHMSUCNX-SELCWUDQSA-N 501.358 4.549 30 40 KJEB C=CCSc1nnc(NC(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccc(C)cc2)s1 225780790 ZWPYRAUDHLZHNS-UHFFFAOYSA-N 539.502 4.721 30 40 KJEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@@H]3C2=O)cc(Br)c1OCc1ccccc1 226694880 DLAWPEOAYPBPOL-PWWQCQPRSA-N 509.400 4.958 30 40 KJEB CCOc1cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc(Cl)c1OCc1ccccc1C#N 408566145 NESYHJLYJLYGSN-GFNGZDJJSA-N 532.984 4.711 30 40 KJEB Fc1cccc(Cl)c1COc1ccc(/C=N\Nc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)cc1 408600567 DLKJURWJPNVWOZ-LQNQUEJISA-N 533.995 4.691 30 40 KJEB COc1cc(/C=N\Nc2nc(=Nc3ccccc3)nc(N3CCCCC3)[nH]2)ccc1OCc1ccc([N+](=O)[O-])cc1 408719178 JSLAWIJYHZILMB-FSGOGVSDSA-N 554.611 4.969 30 40 KJEB C#CCOc1c(Br)cc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OCC)cc1)C(C(=O)OCC)=C(C)N=2 408826997 KADYCFGQAGNSGH-IGSWSUAKSA-N 660.384 4.734 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccc(Sc5nc6ccccc6[nH]5)o4)c(=O)n32)cc1 408849862 ZVVCOCJZVOELSF-QEYQTOMISA-N 598.706 4.984 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Br)c(OCc5ccc(C#N)cc5)c([N+](=O)[O-])c4)c(=O)n32)cc1OCC 408934739 CVFVZKXVUHKZDI-IMDLGZNOSA-N 719.570 4.937 30 40 KJEB C=CCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC)cc1)C(C(=O)OC(C)C)=C(C)N=2 409035746 QOVHMRFMXLNMLA-MKWGYRPRSA-N 597.531 4.913 30 40 KJEB CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(N)=O 409335522 OSDAURNPIAKOIG-ZDUSSCGKSA-N 580.277 4.580 30 40 KJEB O=C(COc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O)Nc1ccccc1 409407972 WHKFIUMMFBQHQM-UHFFFAOYSA-N 519.517 4.871 30 40 KJEB CC(=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 514288177 TXNJCXRRMWHWPI-NALLDUQGSA-N 526.029 4.519 30 40 KJEB biogenic,in-vitro C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)N(c1ccccc1)c1ccc(C#N)c(C(F)(F)F)c1 1772490896 KTNIOIDKAXPRQQ-QHCPKHFHSA-N 506.477 4.606 30 40 KJEB CCCCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 16740954 RGSCUDUFCKRUSL-QLUXOIDPSA-N 502.502 4.906 30 40 KJEB COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)cc(Br)c1O 97967312 AECARKVHMZLRPX-QKFKETGDSA-N 551.393 4.660 30 40 KJEB O=C(COC(=O)c1ccc(CSc2nc3ccccc3s2)cc1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 97979243 FBJNWEAKEMLTLY-UHFFFAOYSA-N 580.713 4.855 30 40 KJEB CCN1C(=O)/C(=C/c2ccc3ccccc3n2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1 100974125 RCOCXEMXQNRPLM-RXBBGTROSA-N 502.415 4.678 30 40 KJEB CCC/C(NCCCCCCN/C(CCC)=C1\C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O)=C1/C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O 101285623 PWFBLBMQVMTSOV-AILIJMFYSA-N 616.796 4.549 30 40 KJEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)ccc1OCc1ccccc1 102881320 OESSEMRTPJBMHW-UUALVTFQSA-N 529.593 4.856 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(C)cc2)nc1C 103928943 MSSBIXLHRJLXTN-JBCNATCCSA-N 506.580 4.880 30 40 KJEB C=CCOc1ccc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 408621227 ORSXEHUQUXCTJP-UHFFFAOYSA-N 547.029 4.765 30 40 KJEB C#CCOc1c(Cl)cc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)o2)C(=O)O)cc1OC 408634151 RNPKCMPUFYNADD-OCKHKDLRSA-N 502.932 4.646 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCC#N)c(Br)c3)c(=O)n2[C@@H]1c1ccc(C)cc1 408826343 BWQWVZPNIFDPLP-WVWKGNOCSA-N 631.346 4.534 30 40 KJEB CCOc1c(I)cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OC 408894324 FMHZSAAGWUFWMM-UHFFFAOYSA-N 507.368 4.742 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 408944841 GXTQIZONNUNKRK-FRJQUNLTSA-N 673.601 4.926 30 40 KJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc(OCC)c1OCC 409165148 TWDAZTJUDSBQOT-WSDLNYQXSA-N 510.568 4.616 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc3c(c2)OCO3)cc1 409280237 KMYOIPBUSMANFZ-UHFFFAOYSA-N 506.356 4.911 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)Nc1ccc(F)cc1 409289517 GWEVYIVLADIVOM-UHFFFAOYSA-N 568.359 4.668 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1O[C@@H](C)C(=O)O 409321790 UVADTIXOXPANLA-ZDUSSCGKSA-N 536.810 4.898 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)O)c(I)c1 1531245149 QDHFDFMZXFQJLB-ZCUUTASWSA-N 584.208 4.623 30 40 KJEB N#CCOc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 1531385708 UAMGSFGGSVPEJL-VULFUBBASA-N 504.300 4.519 30 40 KJEB CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C\c2ccc(Br)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1 3355695 OLTIEGVNPNPAAF-VWKUSBMFSA-N 535.385 4.799 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@H]1c1ccc(CC)cc1 8416315 GJQREVVHBVTETC-YGPDHOBYSA-N 517.622 4.972 30 40 KJEB CCOc1ccc(C/C(N)=N\OC(NC(=O)c2cccs2)(C(F)(F)F)C(F)(F)F)cc1OCC 12412138 AOEXFLQIIKDZHK-UHFFFAOYSA-N 513.460 4.628 30 40 KJEB COc1ccc(Cc2c3cc(OC)c(OC)cc3cc[n+]2CC(=O)c2cccc([N+](=O)[O-])c2)cc1OC 16227473 GMDYYSGJDUJYBZ-UHFFFAOYSA-N 503.531 4.544 30 40 KJEB O=C1/C(=C/Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)c2ccccc2C(=O)N1Cc1ccccc1 17527668 HCSHIUFUKOWXKB-LGUFXXKBSA-N 528.634 4.573 30 40 KJEB O=C(O)COc1ccccc1[C@H]1C2=C(C[C@H](c3cccs3)CC2=O)Nc2[nH]n(-c3ccccc3)c(=O)c21 18196382 BEUCJCBNGKKQIM-FYSMJZIKSA-N 513.575 4.649 30 40 KJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(CC)CC)cc1OC 20230496 MMKYRRKMQVKNRK-SANMLTNESA-N 510.631 4.803 30 40 KJEB 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N#CCc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 226068674 BSLWHDDMBQMGFC-UHFFFAOYSA-N 502.423 4.932 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Br)cc(Br)c4OC(C)=O)c(=O)n32)cc1 408852202 DEWYDDQXBAGPMH-RWTNITNYSA-N 676.383 4.813 30 40 KJEB C#CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1OC 408928409 AXQMQYRULLQQRY-SRZZPIQSSA-N 529.412 4.762 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(OCc2ccccc2C#N)c(OCC)c1 408955452 QMHUSHQDVCCLQD-NWXABMEUSA-N 769.593 4.661 30 40 KJEB CN1CCN(c2ccc([N+](=O)[O-])cc2/C=C2\S/C(=N\c3ccc(Br)c(Cl)c3)N(C)C2=O)CC1 409002813 BBLCKFZKNWHCFK-UZGKJVJGSA-N 550.866 4.996 30 40 KJEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(Br)cc1OCC(=O)Nc1ccc(C)cc1 409102168 CWNQKLUAFYHDEN-LGJNPRDNSA-N 528.363 4.923 30 40 KJEB CCOC(=O)COc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC 409293291 XUAFYFKOBHNXNT-UHFFFAOYSA-N 536.810 4.769 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(OCC(=O)O)cc2)c1C 409310936 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CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@@H]1c1ccc(SC)cc1 408777128 VRQSDHFADVUJKI-YMWOEAMWSA-N 567.692 4.560 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC)c3OCC#N)c(=O)n2[C@@H]1c1ccc(SC)cc1 408787270 WFOVARNGLSYZOE-YMWOEAMWSA-N 597.718 4.568 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCc2ccccc2)c(OCC)c1 408939140 AYWNFTGSBQQWIZ-XKZGXNJQSA-N 653.132 4.838 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4sc5c(c4C#N)CCCC5)c3C)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409034604 OGYFSPHAVLDWBC-PGNBASISSA-N 714.866 4.968 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc1Br 409046648 KXAJSHBFYYOESS-VGOFMYFVSA-N 552.606 4.852 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409289002 KFFWATKHSYHBIC-QGZVFWFLSA-N 526.505 4.931 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(N)=O)c(I)c1 409314983 UMGVWUQCNDIKEP-LLVKDONJSA-N 709.120 4.628 30 40 KJEB 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530.631 4.674 30 40 KJEB COc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1OC(=O)c1cccc(C)c1 8435547 HNZOBFLPUHPWAU-TWKHWXDSSA-N 529.645 4.834 30 40 KJEB COc1cc([C@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2CCCN(C)C)ccc1O 9354006 BSXDEKSLXOIOQW-NDEPHWFRSA-N 530.621 4.818 30 40 KJEB COc1ccccc1[C@@H]1C(C(=O)c2ccc(OCc3ccccc3)cc2)=C(O)C(=O)N1CCCN(C)C 20390181 SIFCFIHZSRBEOK-HHHXNRCGSA-N 500.595 4.804 30 40 KJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 21486963 MMVFXAIGIUHFOS-MHZLTWQESA-N 520.670 4.992 30 40 KJEB CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12C(=O)N1c3c(cccc32)[C@@H](C)CC12CCCCC2 22828452 KUCCYHQNGJTULH-NOVUIFNWSA-N 504.627 4.888 30 40 KJEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)cc1Cl 35877318 LRNVPKNWZXOBIX-OACQNMCBSA-N 512.455 4.903 30 40 KJEB COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(N3CCC(Cc4ccccc4)CC3)cc2)cc1 101299483 FKPFGOFJOZXSOD-ZJEGZILPSA-N 589.783 4.998 30 40 KJEB 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C#CCOc1c(Cl)cc(Cl)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OCC)cc1)C(C(=O)OCC)=C(C)N=2 408832258 RSZKHDHQAWSYIX-YMSBRDKKSA-N 571.482 4.516 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@H](C)C(=O)OC)c(Br)c1 409293691 JEAZDSNLCWTACQ-LLVKDONJSA-N 571.653 4.960 30 40 KJEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)cc1O[C@H](C)C(=O)O 409304801 LDBNIYORBWSSGB-OAHLLOKOSA-N 528.403 4.949 30 40 KJEB O=C(O)COc1ccccc1C=Nn1c(-c2cc3cc(Br)ccc3o2)nc2ccccc2c1=O 409304946 UEPJGXISXSSNOW-UHFFFAOYSA-N 518.323 4.918 30 40 KJEB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1OCc1cccc(C(=O)O)c1 409398760 GKFWPJHXTWJNQL-UCQKPKSFSA-N 560.559 4.564 30 40 KJEB COc1c2c(c(Br)c3c1OCO3)CCN(C)C(C(=O)c1ccc(NC(=O)c3ccco3)cc1)=C2 524730001 QOWLZPSNVITYRC-UHFFFAOYSA-N 525.355 4.743 30 40 KJEB biogenic CCOC(=O)COc1c(Cl)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531128343 CDJWYSSAOFTYFL-RAWMCFOBSA-N 565.808 4.842 30 40 KJEB COc1cc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(C3CCCCCC3)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC 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Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=C(C(=O)c3ccccc3)C=CN1[C@H]2C(=O)c1ccc(Cl)cc1 253487314 INJJCBQCYWVAOD-LGTXBLIGSA-N 567.985 4.935 30 40 KJEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C/c1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 408752112 FPPHIODIFQCZDE-DEDYPNTBSA-N 515.956 4.908 30 40 KJEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N(CCCOC)C2=O)cc(Cl)c1OCC(=O)OC 408931538 MXZIQXBDBQETLL-USZFSVTMSA-N 519.019 4.931 30 40 KJEB COc1cc(Cl)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1OCC(=O)O 409275338 IMIFLFPXYUGGDY-UHFFFAOYSA-N 503.898 4.817 30 40 KJEB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccccc2)[C@H]2C(=O)N(c3sc4c(c3C#N)CCC4)C(=O)[C@@H]12 409334755 MCOSAYFJBLBFIU-UJTWYAIMSA-N 506.583 4.939 30 40 KJEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)c(OCc2ccc3c(c2)OCO3)c(Br)c1 409359703 NEBPOJBZALRZKI-UHFFFAOYSA-N 528.746 4.708 30 40 KJEB Cc1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3ccccc3OC(C)C)c(=O)n2-c2ccc(C)c(C)c2)cc1 12273821 IEQWOEJTWPMJQR-QPVKGUELSA-N 523.658 4.753 30 40 KJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(O)c(OC)c1 17045362 VJHZKFYHIMJLFJ-AREMUKBSSA-N 503.551 4.513 30 40 KJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OC)c(OC)c2)cc1C 24080870 WCFRWOOWHWKDNH-SANMLTNESA-N 510.631 4.721 30 40 KJEB COC(=O)[C@H](Cc1ccccc1)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 85902378 XOXKKMSFKNJTJO-MIHLUFNDSA-N 564.723 4.542 30 40 KJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCNCC3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 102192759 GBRPKOOENVNLLU-DEOSSOPVSA-N 532.468 4.656 30 40 KJEB 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(=O)O)[C@@H]5CCOC(C)(C)C5)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 150398589 KQOPKFIJUXNNOY-LZJWWEKYSA-N 667.888 4.992 30 40 KJEB C#CCOc1c(Br)cc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccccc2)cc1OCC 408566557 FOIQDSILWPRCIZ-HXUWFJFHSA-N 517.405 4.859 30 40 KJEB C=CCOc1c(/C=C(/Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)O)cc([N+](=O)[O-])cc1OC 408630499 AOGDJWSSGZNRQP-GIJQJNRQSA-N 518.935 4.833 30 40 KJEB C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)c1 408997958 PIADAKGWOGDNMQ-AHQATDLNSA-N 552.652 4.509 30 40 KJEB C=CCOc1c(I)cc(/C=C2/C(=O)N(c3ccc(OCC)cc3)C(=S)N2C)cc1OC 409041875 WBXLJAZRIFVVET-UYRXBGFRSA-N 550.418 4.868 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4sc(C)c(C)c4C#N)c3C)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 409055175 KEVPNQWOHVXUKG-ZCWBPALNSA-N 616.765 4.773 30 40 KJEB O=[N+]([O-])c1ccc(COc2ccc(/C=N/Nc3ncccc3[N+](=O)[O-])cc2I)cc1 409097116 HMKGXWVHGRALSP-SSDVNMTOSA-N 519.255 4.528 30 40 KJEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc(Br)c(O)c(I)c2)C1=O 409167858 OOQZQZBVAVLECV-VIZOYTHASA-N 541.164 4.867 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)O)c(Cl)c1 409302235 IFQYOJHRIHQGEO-UHFFFAOYSA-N 513.175 4.764 30 40 KJEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)c1OCC(=O)O 409302494 FBBDWJLMKYLQMX-UHFFFAOYSA-N 514.376 4.561 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1O[C@@H](C)C(=O)O 409318911 YSDOKXBZAIKDLM-ZDUSSCGKSA-N 506.784 4.889 30 40 KJEB CCOC(=O)COc1c(Br)cc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)cc1OCC 409335553 JXWGNTTYQVKRGA-BSWUMJHHSA-N 511.419 4.664 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409349311 PRRHXTSDFQKLNQ-MRXNPFEDSA-N 500.024 4.656 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1ccc(Br)s1)C2=O 524731775 KFHQBNLWHQBMFQ-ODVCRQGFSA-N 552.830 4.662 30 40 KJEB biogenic C[Sn](C)(C)c1cncc(N(C(=O)[C@@H]2CCC(=O)N2c2cc(C#N)ccn2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1 2362804242 AZOTYZFFCWBLME-YJGRMIPFSA-N 727.788 4.731 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1 2173890 SKGCBUQCUAFNHQ-YMWOEAMWSA-N 567.692 4.560 30 40 KJEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(COc5ccccc5OC)nc4c32)cc1 2425697 XWWRVPYEJVQFJA-XMMPIXPASA-N 512.566 4.888 30 40 KJEB O=c1[nH]c(=O)n(-c2ccc(Cl)cc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccc(F)cc1)N2 19848648 YAJGIZOTYKEAIS-UHFFFAOYSA-N 506.765 4.511 30 40 KJEB C=CCc1ccccc1OCCOc1ccc(/C=C2/C(=N)N3N=C(c4cccnc4)SC3=NC2=O)cc1OC 58993172 QONUQKOSYUWYHC-KUMDLULQSA-N 539.617 4.944 30 40 KJEB CCNc1nc(OCC(F)(F)F)nc(N2CCN(c3nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n3)CC2)n1 97940227 LNMTVXYIFVLKKE-UHFFFAOYSA-N 717.394 4.500 30 40 KJEB COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1F 100158232 URZFWLJSHIHEOM-ZODMCCGTSA-N 544.554 4.712 30 40 KJEB CCCCCCCN1C(=O)/C(=c2\sc3nc(-c4ccc(OCCC)cc4)nn3c2=O)c2ccccc21 100846909 DXFJQEPQYURVTQ-VHXPQNKSSA-N 502.640 4.842 30 40 KJEB O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 101299464 LWMMXIGEGXYKKT-LORAGYHNSA-N 559.757 4.990 30 40 KJEB CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)cc1OCC 102551788 XJWWMMWKADEZRA-TXTDGAROSA-N 552.668 4.799 30 40 KJEB O=C1C(=O)N(c2nnc(SCc3ccccc3F)s2)[C@H](c2cccnc2)/C1=C(\O)c1ccccc1 102890493 MARHCTQCOBKAPI-YDJIHCHBSA-N 504.568 4.991 30 40 KJEB CCOC(=O)[C@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccc(OC(C)=O)cc2)[C@@H]1c1ccc(OC(C)=O)c(OC)c1 102893592 QMHDHWVBSKKDIG-MDOIRUMSSA-N 594.620 4.870 30 40 KJEB N#CCCN(C(=O)COC(=O)c1ccccc1SCC(=O)N(CCC#N)c1ccccc1)c1ccccc1 103108375 KDINESRINVZTST-UHFFFAOYSA-N 526.618 4.829 30 40 KJEB CCOC(=O)c1ccc(COc2c(Cl)cc(/C=N\N[C@@H](O)COc3ccc([C@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)cc2OC)cc1 408942504 DSUKEMOAYRZUOB-PVEPWZHISA-N 711.168 4.625 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1c(C)n(Cc2ccccc2)c2ccccc12 408956345 RFQGNIWCDHDGMY-COGPIWQNSA-N 611.699 4.519 30 40 KJEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc(OCC)c1O 408998392 IYWWOJNLCHHGKM-WYQLEPPDSA-N 596.705 4.777 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc1OCC 409153996 OIBWCQIXHDLFNZ-MOSHPQCFSA-N 529.412 4.843 30 40 KJEB COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Br)c1O[C@@H](C)C(=O)O 409279590 JDWIIRWEYJOIAS-LBPRGKRZSA-N 567.234 4.788 30 40 KJEB Cc1ccc(NC(=O)COc2ccc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)cc2)cc1 409296986 VHRRWNZNONLOFY-UHFFFAOYSA-N 505.372 4.676 30 40 KJEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Cl)c1OCc1ccccc1C#N 409349724 RGVSVROWQLZZPC-UHFFFAOYSA-N 539.773 4.859 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccc(OCC(N)=O)cc2)c1C 1531342808 NMMVBNZCNHKFSP-ZNIRGWDNSA-N 550.457 4.826 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCC(=O)Nc2ccccn2)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C 1547206434 ZUCYWLQUAFMPDB-IIABOOAYSA-N 678.094 4.535 30 40 KJEB biogenic COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccc(OC)c3)[C@H]2c2cccc(Br)c2)nc1C 1450347 ILDVKTSTCPAWOD-GOSISDBHSA-N 543.395 4.792 30 40 KJEB COc1ccc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(CCCc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1OC 2407291 RSVCLBOEILAIQU-NDEPHWFRSA-N 544.570 4.853 30 40 KJEB O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1cccc(Br)c1)c1ccc2c(c1)OCCO2 9470705 KRDFIWZJIWKJMB-HSZRJFAPSA-N 506.352 4.999 30 40 KJEB COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 101311714 BCSWIOCVTWPVTG-ZRXPZDOQSA-N 552.518 4.577 30 40 KJEB CN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(Sc3cccc4cccnc34)c([N+](=O)[O-])c2)CC1 103766998 XRIZJMKPFQMXJL-RDRPBHBLSA-N 607.674 4.585 30 40 KJEB COc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@@H]3[C@H]3C=C(C(=O)c4ccccc4)C=CN32)cc1Br 104000446 UJDJOVUPBPBPNA-MIRJVGOZSA-N 601.428 4.975 30 40 KJEB CCOc1cc(/C=C2/SC(=Nc3ccc(Br)cc3)NC2=O)cc(I)c1OCC(=O)O 408749937 VDVAKKGEAZAGIZ-CXUHLZMHSA-N 603.232 4.807 30 40 KJEB CCOc1cc(/C=N/NC(N)=S)cc(I)c1OCc1cccc2ccccc12 408757064 ZLGSPCWRDUJZHD-WYMPLXKRSA-N 505.381 4.589 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC#N)c(I)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br 408770254 VGODQVJLNRIWEW-YVLHRROSSA-N 850.267 4.690 30 40 KJEB C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 408819676 RDECSUPUXLCVJA-FWESEHMYSA-N 689.584 4.736 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4c(OC)ccc5ccccc45)c(=O)n32)cc1 408844527 DMZGBIWLWFVIMX-IAOUMNOZSA-N 540.641 4.525 30 40 KJEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1cc(Br)c(O)c(Br)c1O 409077013 CKAVDMCHGKEFKG-CSUXXBCKSA-N 568.221 4.849 30 40 KJEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 409085603 BZZIKTRCNKTLPS-ZTLWMONSSA-N 645.785 4.995 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@@H](C)C(=O)OC)c(OC)c1 409310853 CGTVDOLWRIPLNX-AWEZNQCLSA-N 550.837 4.986 30 40 KJEB COc1ccc(OCC(=O)NC2=C(C(=O)c3ccccc3)N(Cc3ccccc3)S(=O)(=O)c3ccccc32)cc1 1278796 JPBJWZKGADOWKR-UHFFFAOYSA-N 554.624 4.646 30 40 KJEB O=C(COc1ccccc1)NC1=C(C(=O)c2ccccc2)N(Cc2ccccc2)S(=O)(=O)c2ccccc21 2394993 VFDISHRKAODFHC-UHFFFAOYSA-N 524.598 4.638 30 40 KJEB COc1ccc(C(=O)NC2=C(C(=O)c3ccccc3)N(Cc3ccccc3)S(=O)(=O)c3ccccc32)cc1 2396860 GENPOMDMURSGHB-UHFFFAOYSA-N 524.598 4.881 30 40 KJEB CC(C)Oc1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCN(C)C)cc1 8921136 YKLZZARUHARGLW-MOBKVPTQSA-N 501.421 4.610 30 40 KJEB COc1cc(/C=C2\Oc3c(ccc(OC(=O)c4c(OC)cccc4OC)c3C)C2=O)cc(OC)c1OC 11866191 OIZPSMUSQTWBQZ-MTJSOVHGSA-N 506.507 4.873 30 40 KJEB biogenic COC(=O)C(C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(OC)cc1)=C1Nc2ccccc2N1 13121320 CKLKCFVGAKNAGE-UHFFFAOYSA-N 513.579 4.526 30 40 KJEB CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CC(=O)O)[C@@H]5CCOC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@@]21C 70696934 VWSZLHHWCXFMLO-OIKDKZCFSA-N 586.770 4.807 30 40 KJEB O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(Cl)cc1 82158277 VFALVCAGLMEJLW-UHFFFAOYSA-N 514.650 4.596 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@@H]2c2ccc(O)c(OCC)c2)nc1C 97956812 CHEPAEONKFLZKC-QFIPXVFZSA-N 552.605 4.832 30 40 KJEB O/N=C\c1cc(I)c(OCc2ccccc2Cl)c(I)c1 226364249 ZMZRANQPPUDMKD-WSVATBPTSA-N 513.500 4.936 30 40 KJEB C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OCC 408941708 KCOGMTIAVISIKM-HFMVAQMMSA-N 643.556 4.542 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1c(OCc2ccccc2C#N)ccc2ccccc12 408959054 YDVBBPZMXQCKOG-DERCLOOTSA-N 649.704 4.811 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)OC(C)C)c([N+](=O)[O-])c1 409278354 DOIDGRZBYIRFST-UHFFFAOYSA-N 596.232 4.605 30 40 KJEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)c(OCC(N)=O)c([N+](=O)[O-])c2)cc1C(C)C 409287320 TZXDRBZNAUHKQV-UHFFFAOYSA-N 608.449 4.921 30 40 KJEB COc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Br)cc1[N+](=O)[O-] 409294919 NGBNOIWSIJRIEJ-UHFFFAOYSA-N 524.169 4.844 30 40 KJEB Cc1ccc(Nc2nc(C)c(C(=O)C/C(=N\NC(N)=S)C(=O)Nc3ccc(Cl)cc3C)s2)cc1 16958330 MTEGJYBTUXWPGT-RDRPBHBLSA-N 515.064 4.866 30 40 KJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1C 17124446 KTTCKVCKNBXZBH-AREMUKBSSA-N 510.631 4.721 30 40 KJEB COc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2OC)C3)cc1OC 19848850 XQFXPUXDFPXSAK-LRZFZUCMSA-N 533.621 4.796 30 40 KJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Br)cc2)cc1C 24081376 DENPLKNSHMKCDO-HSZRJFAPSA-N 513.432 4.852 30 40 KJEB CCOc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)ccc1OCC(=O)Nc1ccccc1C 33362317 ODPYFPDFYJAFQA-FJEPWZHXSA-N 516.623 4.944 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 33732714 HPDSCQMNVJNPLP-GOSISDBHSA-N 501.612 4.848 30 40 KJEB C=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 97969728 NMIIVHBXWIJFNN-NPMXOYFQSA-N 574.611 4.687 30 40 KJEB CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1 102888308 LFHXSORTISLMLN-PMABHTPKSA-N 515.610 4.897 30 40 KJEB C=CCOc1cc(Br)c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1OC 408867965 KWFLQRJAVGTXKK-GRSHGNNSSA-N 521.364 4.837 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCc2ccc3c(c2)OCO3)c(Br)c1 408948100 KDHCRCOPOIDXME-LFYAHHGPSA-N 731.984 4.931 30 40 KJEB C/N=C1\S/C(=C\c2cc(I)c(OCc3ccc(C(=O)O)cc3)c(I)c2)C(=O)N1C 409002051 SDXFUERJYIRZMZ-ZPIXVNCRSA-N 634.233 4.705 30 40 KJEB C#CCOc1c(/C=C2/SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)cc(Br)cc1OC 409166107 BNFMPNODQTZFEX-VXLYETTFSA-N 547.452 4.867 30 40 KJEB Cc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1 409284281 QTVLWWUNTGMHIA-UHFFFAOYSA-N 551.397 4.969 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O)c(Br)c1 409290255 KOZZICVIRMMAIC-UHFFFAOYSA-N 515.987 4.580 30 40 KJEB CCOC(=O)[C@H](C)Oc1cccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1 409291706 QTVXYAZIWSZWLL-HNNXBMFYSA-N 500.393 4.669 30 40 KJEB COC(=O)[C@@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409307150 TVUSAZFQOYQCBG-QGZVFWFLSA-N 538.526 4.971 30 40 KJEB COc1ccc([C@@H]2C=C3c4ccc(C)cc4OC(=O)[C@@H]3[C@@H]3C(=O)N(c4sc5c(c4C#N)CCC5)C(=O)[C@H]23)cc1 409335075 NTCMHYLKIQXTGR-ULBKPHCJSA-N 536.609 4.947 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1ccc(C(C)C)cc1)C2=O 524730068 UIDVLMFENJGWCJ-ITEABVRESA-N 509.986 4.961 30 40 KJEB biogenic COc1ccc(/C(=N/OC(=O)c2ccc([N+](=O)[O-])cc2)c2nccc3cc(OC)c(OC)cc23)cc1OC 1067783 AJPTWUPZGHITLE-GNVQSUKOSA-N 517.494 4.787 30 40 KJEB biogenic CCOc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(C)n(-c4sc5c(c4C#N)CCCC5)c3C)C2=O)cc1 9311137 IHRIAZBXICZFIH-HMAPJEAMSA-N 514.607 4.971 30 40 KJEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC[C@@H](c2ccccc2OC)N2CCCC2)c1 13009096 BHWCFBYMANJSJX-MHZLTWQESA-N 519.667 4.643 30 40 KJEB CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 32502659 SIFKVZLQKFVFSG-RCFKLSBRSA-N 525.740 4.793 30 40 KJEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1 53334738 YJINIVHWFNYPQY-MCMMXHMISA-N 532.574 4.547 30 40 KJEB CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC 97967410 XPNNJSCLPNLBQV-PMERELPUSA-N 594.705 4.726 30 40 KJEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl 101311030 KGEKJGOUPUPONI-AUGDDYMYSA-N 539.384 4.693 30 40 KJEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl 101311039 BWSNKOPANFIIIB-OOCKBWDGSA-N 523.385 4.856 30 40 KJEB CCOc1cc(Br)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)cc1OCC 150473236 MDTXSEUMNYDRFO-QLVDTAGPSA-N 682.659 4.984 30 40 KJEB N#Cc1ccccc1COc1ccc(Br)cc1[C@@H]1[C@@H]2CCCN2[C@@]2(C(=O)Nc3ccccc32)[C@H]1[N+](=O)[O-] 408568930 VGLKIASQHOETHG-JGDRUYDSSA-N 559.420 4.954 30 40 KJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1[N+](=O)[O-] 408702651 NJGRZRVNWSZVBA-FQEVSTJZSA-N 503.349 4.751 30 40 KJEB 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(I)c1 408947992 KAQXXBXPRUJOIL-IMXHJNEVSA-N 871.423 4.904 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCc4ccc(C#N)cc4)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409035546 JGQPIDWYTLQJOK-GHLYMGRZSA-N 776.662 4.971 30 40 KJEB CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OS(=O)(=O)c1ccc(C)cc1 409075407 YILRXHMKFYGPET-UHFFFAOYSA-N 507.608 4.862 30 40 KJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc1OC 409173197 HMJCZFYBPZDIHR-XDHOZWIPSA-N 503.374 4.698 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(I)cc2C)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409360592 ORUSEOYMIREPLW-KRWDZBQOSA-N 575.476 4.907 30 40 KJEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)cc1OCC(=O)O 409405269 SWFZUDRITHUHEV-UHFFFAOYSA-N 522.355 4.570 30 40 KJEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1 2179204 KCIIUONLYHZIAB-UHFFFAOYSA-N 505.640 4.868 30 40 KJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl 8859544 DGQUAMSTGBFNGW-RUZDIDTESA-N 513.034 4.773 30 40 KJEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccc(C(C)(C)C)cc3)oc12 9280252 NILBENNINVOEAL-CZNAVJSXSA-N 532.637 4.883 30 40 KJEB CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2nc(C)c(C(C)=O)s2)ccc1O 26779541 JYBSOUVATOIBQM-NRFANRHFSA-N 508.552 4.550 30 40 KJEB COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(CCc3ccc(OC)cc3)/C(=N/c3ccccc3F)S2)cc1 97959720 QHRGBJGWHGEPRY-XMWFGAJLSA-N 535.597 4.824 30 40 KJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2cc(Br)c(O)c(OC)c2)nc1C 97970584 RJXXYXCZPUEQDX-GIPWTMENSA-N 615.458 4.821 30 40 KJEB COc1ccc(CCN2C(=O)C[C@H](C(=O)Nc3ccc(C(=O)O)cc3)S/C2=N\c2ccccc2)cc1OC 100308420 OGWNVXLCEZDAAH-SUYRBLAESA-N 533.606 4.605 30 40 KJEB O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(Cl)c(Cl)c2)/C1=C(\O)c1ccc(Cl)cc1 104238111 JDFRULXHJQIGBA-JBCNATCCSA-N 509.817 4.791 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl 112265696 FKEGFJKBVOACDP-CYBMUJFWSA-N 534.425 4.691 30 40 KJEB Cc1cc(Br)cc(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 245229264 SCXVLXUGVQSGNY-IBULYTKTSA-N 622.607 4.803 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccc(C#N)cc3)c(=O)n2[C@@H]1c1ccccc1Cl 408824424 HODPLEQMTBTUDY-PRLWALMFSA-N 570.070 4.902 30 40 KJEB C#CCOc1c(I)cc(Cl)cc1/C=c1\sc2n(c1=O)[C@H](c1ccccc1OC(C)C)C(C(=O)OCC)=C(C)N=2 408939990 NTOCVDGVXMFGPP-CBYYHRJHSA-N 676.960 4.856 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)cc(OC)c1OCc1ccccc1F 408945421 HMXOBFRALLDGJZ-KAXZEMDMSA-N 748.546 4.538 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1c(C)n(Cc2ccc(F)cc2)c2ccccc12 408957299 SQCGMETWUJWGTO-XHCLQVDRSA-N 629.689 4.658 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC#N)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 409035545 TUOPCNOELZBUPI-SUAMDDGLSA-N 626.131 4.549 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c(I)c1 409316745 MEGNDLDASXLQGH-UHFFFAOYSA-N 565.209 4.891 30 40 KJEB CCOc1cc(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 409408398 QHWAHSRXURMMGB-GNTOHDJUSA-N 561.776 4.738 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(=O)OC(C)C)c([N+](=O)[O-])c1 1531329473 XIHOXOQHGIKKQD-KBKYJPHKSA-N 610.259 4.995 30 40 KJEB N#Cc1ccccc1COc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1I 8426066 MFVRXJADFFLTMC-UUYOSTAYSA-N 535.366 4.512 30 40 KJEB CCOc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1 8492981 LECHFUUDWDKLQF-RDRPBHBLSA-N 630.569 4.755 30 40 KJEB COC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(F)cc3)N(Cc3ccc(OC)cc3)C2=O)cc1 9846334 LFPCMDYYJWEOAS-JVEWKGNHSA-N 521.570 4.781 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@H]1c1ccccc1C 17166843 DQPCHKWAFJHYNG-OUIFVKKZSA-N 503.595 4.718 30 40 KJEB CCOC(=O)Cn1c(C)c(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c2ccccc21 18270968 BFTPIRZQKIJBOM-WFZAOLQZSA-N 517.585 4.739 30 40 KJEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC 97967075 RLUKCMGXYZCWRI-CHJDUVSTSA-N 578.706 4.888 30 40 KJEB N#Cc1ccc2c(N3CCCC[C@@H]3CCN3CCOCC3)c(S(=O)(=O)c3ccc(F)c(Cl)c3)cnc2c1 100035492 BYUYXTQCWQLMOT-HXUWFJFHSA-N 543.064 4.813 30 40 KJEB CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C(=O)OC)cc3)CC(=O)N2Cc2ccccc2)cc1 100214385 VDWHHOKAOFZQCX-VYBVFNFSSA-N 545.617 4.810 30 40 KJEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(N3CCC(Cc4ccccc4)CC3)cc2)cc1 101299473 FKPFGOFJOZXSOD-OSLYOUFXSA-N 589.783 4.998 30 40 KJEB Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Br)cc1 102168867 YFURDMXGYMFEJT-CJJGVWJISA-N 571.512 4.936 30 40 KJEB 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](Cc5ccccc5)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 118918880 QOXQKEFDMRHFRC-GOAGPIFNSA-N 631.814 4.639 30 40 KJEB O=C(CCCCCCCCCCc1c2ccccc2nc2ccccc12)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O 307761603 GBZQVAMEEFKXNH-VWLOTQADSA-N 540.638 4.915 30 40 KJEB 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(OCC)c1 408949981 LVUQEZZDNJICCZ-JKFHCYMESA-N 697.141 4.536 30 40 KJEB Cc1ccc(Cl)cc1N1C(=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 409030221 CUJDDOMZUPGXJT-CPZRDQKPSA-N 588.063 4.992 30 40 KJEB CCOc1cc(/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 409042200 BVKJYISCRVFXFX-DNDXWANTSA-N 566.408 4.722 30 40 KJEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1cc(I)c(O)c(I)c1 409072760 DFWWKJCNCZNPFL-CGOBSMCZSA-N 577.038 4.974 30 40 KJEB CCCOc1c(I)cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1OC 409162890 JCLVOMRRUDFJPJ-ITWWWJCVSA-N 621.497 4.795 30 40 KJEB CCOC(=O)COc1c(Cl)cc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc1OC 409235736 DJDZAXOLSUAYOI-XXZJRBTDSA-N 504.992 4.923 30 40 KJEB CCOC(=O)[C@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409280912 CECGKLSOIOGSOH-AWEZNQCLSA-N 545.390 4.577 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(OC(C)=O)cc2)c1C 409285118 VKYKVJGOVCXXTP-UHFFFAOYSA-N 507.388 4.936 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(N)=O)c(Br)c1 409304535 RUIZTUPJMDIGGK-UHFFFAOYSA-N 615.120 4.773 30 40 KJEB C=CCc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)OC 409320285 AFBFMFQNJSEISJ-INIZCTEOSA-N 542.430 4.844 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(OCC)c1OCc1ccc(F)cc1 409374423 PECVPXWYMGFCIR-OEAKJJBVSA-N 504.514 4.787 30 40 KJEB COc1cccc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(CCCc3ccccc3)C3=C2C(=O)CC(C)(C)C3)c1 2414084 CJRHJCLCDIELPV-MHZLTWQESA-N 514.544 4.844 30 40 KJEB C=C(C)Cc1c(OCC(=O)NC[C@@H]2CCCN2CC)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13 8792525 VBZUJQKOZMSTLZ-FQEVSTJZSA-N 508.622 4.690 30 40 KJEB biogenic CSc1nc2ccc3nc(NC(=O)c4ccc(S(=O)(=O)N(CCC#N)CCC#N)cc4)sc3c2s1 11852821 JSMRZXJJKBFWGH-UHFFFAOYSA-N 542.693 4.698 30 40 KJEB CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)ccc1OCc1ccccc1 97968126 IHLQILTZRHAJPS-GDLZYMKVSA-N 558.631 4.575 30 40 KJEB CN(C)S(=O)(=O)c1cccc(/N=C2/S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2[C@@H]2CCCc3ccccc32)c1 97981959 VLKJAHFSFYQGPA-NPLPKUMXSA-N 562.717 4.975 30 40 KJEB O=C(CSc1nnc(N/N=C/c2c[nH]c3ccccc23)[nH]1)Nc1nnc(SCc2ccccc2)s1 98045973 DNRLDUMEPXNETF-BHGWPJFGSA-N 521.657 4.607 30 40 KJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccc(F)cc2)cc1 101288290 RAQNWJNSWAJDJF-JBCNATCCSA-N 522.554 4.958 30 40 KJEB O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1 101317574 CXVNVCWBYNNMOC-DSUZULOTSA-N 527.067 4.763 30 40 KJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(C)C)cc1OCC 102859225 ATVUHJCKLMXEPI-KXDYMIPJSA-N 522.642 4.571 30 40 KJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 102925987 CFWMPEMKORBOCE-ONQGDUAMSA-N 520.670 4.917 30 40 KJEB C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 110323969 SKDNNHXAVWNTFS-RIYZIHGNSA-N 535.670 4.665 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Cl)c(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1cccs1 408907230 AELJLIMTPCCCPA-YVVITCHPSA-N 592.098 4.561 30 40 KJEB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(OC)c(OCc3ccccc3C#N)cc2Br)C1=O 409099160 SGYYRMAEECJVAY-QOJWJBQSSA-N 531.384 4.506 30 40 KJEB COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1O[C@@H](C)C(=O)O 409274493 DPOHOXYPLXPRNS-LBPRGKRZSA-N 614.234 4.630 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O 409324357 SFXMFSUVURQSNY-VXGBXAGGSA-N 551.781 4.968 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1Br)OCO2 409326126 HBBMGWBMBAPBME-UHFFFAOYSA-N 507.182 4.875 30 40 KJEB 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(-c3cc(C(=O)O)ccc3Cl)o1)C2=O 604404574 DRFPEBBCSMQKMR-AUDISQCUSA-N 708.507 4.801 30 40 KJEB biogenic CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1OCC(=O)OC(C)C 1531296761 SIBLAPWDUNBSGD-RWPZCVJISA-N 543.462 4.780 30 40 KJEB C=C(c1nc2ccc(Cl)cc2[nH]c1=O)[C@@H](O)c1ccc([C@H](O)C(=O)c2nc3ccc(Cl)cc3nc2O)cc1 1627763 BQTSHKGFVYSUCO-RPWUZVMVSA-N 549.370 4.542 30 40 KJEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(C(F)(F)F)cc2)cc(OC)c1OC 18200364 DGTVLQHLZGIBGP-PEBXRYMYSA-N 500.477 4.738 30 40 KJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1coc2ccccc2c1=O 20169219 VROXCIDNYJCAJH-SSOJOUAXSA-N 505.592 4.796 30 40 KJEB CCCN1C(=O)/C(=C/c2cc(Br)ccc2OCC(=O)O)S/C1=N/c1ccc(OC)cc1 97466921 JYWHWHFNFNJHIS-QLIPUSLZSA-N 505.390 4.935 30 40 KJEB CCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1 100160272 LACOWOPSHRCENE-VEYWIMSWSA-N 537.634 4.971 30 40 KJEB O=C(NCCCCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 100495043 JEAPCHNJVHGWCS-UHFFFAOYSA-N 517.204 4.587 30 40 KJEB CCOc1ccc(Cl)cc1/C=c1/s/c(=C(\C#N)C(=O)Nc2ccccc2Cl)n(-c2ccccc2)c1=O 101228338 AQWAHCYXLKGDCG-SXEGHDIESA-N 536.440 4.746 30 40 KJEB Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 101311806 UMMBVRDEAMOEAJ-DRBOBSPCSA-N 536.519 4.877 30 40 KJEB COc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3[C@H]3C=C(C(=O)c4ccccc4)C=CN23)cc1Br 103941946 QZLALYKOECLRPC-ZDEZRRDYSA-N 601.428 4.975 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 108197713 NUPOKOMVNALGJQ-UHFFFAOYSA-N 554.392 4.906 30 40 KJEB C[C@H]1[C@H](C)CCCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1 253575697 UXTNPNSRDOPJRJ-NYFSNJMSSA-N 679.756 4.809 30 40 KJEB CCOC(=O)COc1c(Cl)cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1Cl 408793317 DOFMOWQLYQKEHK-HXUWFJFHSA-N 502.350 4.677 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 408816084 SKWIWGRSKMCOJP-QPWQWLJXSA-N 603.071 4.749 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(OCC)c1OCc1ccc(Cl)c(Cl)c1 408913827 NYYXBROEPCFDPN-LICLKQGHSA-N 505.423 4.956 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1 408938532 AOXDWPGCVAHWHY-IGVOJETISA-N 603.459 4.774 30 40 KJEB CCOc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)c(Br)cc1OCc1ccccc1C#N 409069067 VUAVKWJLDNHCLQ-MNUWJXFPSA-N 545.411 4.896 30 40 KJEB O=C(O)CN1C2=C(C(=O)CCC2)C(c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)C2=C1CCCC2=O 409081314 HBWYXQHMYVARBN-UHFFFAOYSA-N 533.493 4.793 30 40 KJEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(Br)cc(Br)c2OC)S1 409083826 VUBRLEVLMKOBEJ-JYRVWZFOSA-N 533.238 4.568 30 40 KJEB CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC#N 409281565 MVPXHLAWJKLECE-UHFFFAOYSA-N 539.504 4.910 30 40 KJEB COC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc3cc(Br)ccc3o2)nc2ccccc2c1=O 409284658 VDRBAJWAKNLVSM-UHFFFAOYSA-N 577.347 4.914 30 40 KJEB CCOC(=O)C1=C(C)N=C(Sc2nc(C)cc(CNC)c2C#N)N[C@H]1c1cccc(Cl)c1Cl 409336777 QHEAOFNOOIJYDB-FQEVSTJZSA-N 504.443 4.918 30 40 KJEB COc1ccc2cc([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3cc(OC)c(OC)cc3OC)C5=O)c(=O)n(C)c2c1 524730758 WHAVJWOVYGZGAA-IBQGSHELSA-N 569.566 4.630 30 40 KJEB biogenic COC(=O)[C@@H](C)Oc1c(Cl)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531173909 NMQNZWWOOWBXRZ-KKVYMNCZSA-N 565.808 4.841 30 40 KJEB COc1ccc(/C=N/OCc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@@H]4c2ccc(OC)c(OC)c2)cc1 1897586 GJXIUYCNVPADGB-RGEUSVOOSA-N 569.618 4.868 30 40 KJEB COc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4cccnc4)[nH]c(=O)c32)c1OC 4787177 ASNUPZZREGCOPV-FQEVSTJZSA-N 504.612 4.675 30 40 KJEB CSCC[C@H](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 9033618 HDTPISZMYXBJDM-KBIYVQMNSA-N 519.704 4.533 30 40 KJEB biogenic CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2O)[C@@H]1c1cccc(F)c1 20309275 CNBKCXPMXOUUIE-NRFANRHFSA-N 505.384 4.604 30 40 KJEB O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(I)cc1 82158280 VQRZUDVUZCFTDO-UHFFFAOYSA-N 606.101 4.547 30 40 KJEB CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)c2C#N)C1 97963559 QMUGJZSKPDUOOT-UHFFFAOYSA-N 546.715 4.689 30 40 KJEB O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCCCC1)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1 97979198 UMHQJLOZLWOTAT-UHFFFAOYSA-N 729.951 4.843 30 40 KJEB CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1cccnc1 100151394 XIPFZPFUHVEWEL-DOEKTCAHSA-N 567.642 4.617 30 40 KJEB COC(=O)c1ccc([C@@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1 101212744 PKRKTNPKYXZVSU-RNWIMVQKSA-N 563.647 4.820 30 40 KJEB NC1=C(C(=O)c2ccccc2)[C@H](c2ccccc2)C(C(=O)c2ccccc2)=c2s/c(=C/c3ccccc3)c(=O)n21 101461786 FAXGBODAPXGYRK-SJALUMQSSA-N 540.644 4.580 30 40 KJEB COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)cc(Br)c1O 102605755 MQJRTZFWXIPYCS-CSVYKXDMSA-N 551.393 4.504 30 40 KJEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1I 408778761 YPZGLXMIHRATQR-OQLLNIDSSA-N 567.177 4.593 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)ccc1OCc1ccc2c(c1)OCO2 408847626 NUZUCXHDJGWEQG-LPYMAVHISA-N 500.482 4.528 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@H]1c1ccc(SC)cc1 408863382 NRFRJSNXTCDBRP-HRIDGTDGSA-N 581.719 4.971 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Br)cc2)C(C(=O)OCC)=C(C)N=3)cc1Br 409000470 YJFQQABKOWTLRY-CVGPFBNFSA-N 618.347 4.888 30 40 KJEB 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(OC)c1OCc1ccc([N+](=O)[O-])cc1 409034956 OTYHMSGUDMSWSI-ZGGSADGGSA-N 757.818 4.973 30 40 KJEB COc1cc(C=Nn2c(-c3cc(OC)c(OC)c(OC)c3)nc3ccccc3c2=O)ccc1OC(=O)c1ccco1 409130203 KRRAECUETHHCQP-UHFFFAOYSA-N 555.543 4.792 30 40 KJEB COC(=O)COc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1Cl 409289092 DUCLJYZTYVZHMB-UHFFFAOYSA-N 506.784 4.544 30 40 KJEB CCOC(=O)COc1c(OCC)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409305078 LTVJWNYIBIWOSK-UHFFFAOYSA-N 522.558 4.575 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O[C@@H](C)C(=O)O)c([N+](=O)[O-])c1 409312551 LSLQIWYWTNYEET-NSHDSACASA-N 582.205 4.516 30 40 KJEB CCOC(=O)COc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-] 1531219121 JJRVCDSOHSDLIY-RAWMCFOBSA-N 565.808 4.842 30 40 KJEB CCOC(=O)[C@H](C)Oc1cccc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)c1 1531249809 YFOMLXGSHGXQPX-MWZGVZDOSA-N 500.393 4.885 30 40 KJEB CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(CC)CC)cc1 16741558 NDFQDBGCONPTCF-HHHXNRCGSA-N 522.642 4.947 30 40 KJEB CCOc1ccccc1/N=C1/S[C@@H](CC(=O)Nc2ccc(OC)c(Cl)c2)C(=O)N1C[C@@H]1CCCO1 102961513 KJMDSUDGFOBMEL-BVIVVYHISA-N 518.035 4.887 30 40 KJEB COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc(-c5cc([N+](=O)[O-])ccc5Cl)o4)c(=O)n32)cc1 103766023 YHSOFCFXXLXYFF-YXDQGSNCSA-N 549.992 4.654 30 40 KJEB CN(C)CCCOc1ccccc1NC1=C(Cl)C(=O)C(Nc2ccccc2OCCCN(C)C)=C(Cl)C1=O 104354757 WBUCDXDUHFALAO-UHFFFAOYSA-N 561.510 4.924 30 40 KJEB C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)OCC)=C(C)N=3)cc1I 163981323 CWMOHQSEJTWIIZ-YJADQXIJSA-N 742.373 4.581 30 40 KJEB O=C(COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)Nc1ccccc1I 408767287 YXNGIIXKCCYOKN-FSJBWODESA-N 561.292 4.571 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC 408928010 UHCVJFAXBNPLTL-ZDQFFALBSA-N 583.131 4.584 30 40 KJEB Cc1c(/N=C2\S/C(=C\c3cc(I)c(O)c(I)c3)C(=O)N2C)cccc1C(=O)O 408933104 HNSDXZUKNPMGPD-FYTCVGLNSA-N 620.206 4.842 30 40 KJEB C=CCOc1c(I)cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc1I 409021683 TXADDSNCXFOINJ-MDWZMJQESA-N 555.175 4.905 30 40 KJEB C#CCOc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC)cc1)C(C(=O)OC(C)C)=C(C)N=2 409029534 BJHMADSZEUWYNJ-XGLKJEJJSA-N 566.679 4.751 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4sc(C)c(C)c4C#N)c3C)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 409058516 NOBKXXQANFDGRA-PIXWUVMMSA-N 599.782 4.822 30 40 KJEB C=CCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cc1OC 409086158 FZRAKSRUWZHAHI-MOSHPQCFSA-N 594.427 4.938 30 40 KJEB CCOc1cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)ccc1OCc1ccc(Br)cc1 409133955 REEXMFGBIBCRIA-QFIPXVFZSA-N 528.399 4.891 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3OCc3ccc(C#N)cc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 409149594 KSUXERHBGBCLSN-XSTKMXAKSA-N 630.122 4.920 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)OC)c(Cl)c1 409326514 LJWBCSMCMSJIJL-ZDUSSCGKSA-N 506.784 4.587 30 40 KJEB CC(C)OC(=O)COc1c(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409404413 LCZAEEAPMYCHNW-UHFFFAOYSA-N 565.380 4.947 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)ccc1OCC(=O)O 1531278173 SSQHFCMOWFFDHU-ZCUUTASWSA-N 537.208 4.781 30 40 KJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccc(OC)c3)[C@H]2c2ccc(Br)cc2)nc1C 1450351 IFJBVNKGBIEAMG-GOSISDBHSA-N 543.395 4.792 30 40 KJEB COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C2/C(=O)N(CCC(C)C)c3ccccc32)cc1 5940127 GZUMQAYUOYXOLO-AZPGRJICSA-N 537.598 4.613 30 40 KJEB CCOc1cc(/C=N/n2cnnc2)cc(Br)c1OCCOc1ccc(Br)cc1 8861518 UAQWZHQQCFICCU-BHGWPJFGSA-N 510.186 4.542 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@H]2c2ccc(F)cc2)nc1C 9375257 UMJJRUMMHHSUTL-HXUWFJFHSA-N 510.543 4.867 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc2c(c1)c1ccccc1n2CC 9672856 METJRGCBJMUFAP-PNISEAIOSA-N 500.595 4.991 30 40 KJEB CCOc1ccc(/N=C2\NC(=O)/C(=C\c3cc(I)c(OC)c(OC)c3)S2)cc1 32138996 GXXHPQJWMXQCDD-GZTJUZNOSA-N 510.353 4.599 30 40 KJEB C=CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3C)C2=O)cc1Br 100103575 YKMCUCNNRGKIDY-XNTDXEJSSA-N 536.245 4.916 30 40 KJEB CCN1C(=O)/C(=C/c2cccc(I)c2F)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 100973935 UAYBBXBSQXKSRQ-AAFZZKJISA-N 550.802 4.765 30 40 KJEB O=C(C[C@@H]1S/C(=N/S(=O)(=O)c2ccc(Cl)cc2)N(C2CCCCC2)C1=O)Nc1ccc(F)cc1 101042504 DVEONEBDTPMOHP-LGADCTONSA-N 524.039 4.829 30 40 KJEB CCOc1cc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCCN2CCOCC2)ccc1O 102524919 BOEXREWSYQOUDV-ZORLYMSLSA-N 586.685 4.822 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@H]2c2ccc(F)cc2)nc1C 102928601 VWUIKGWZZRKQOK-YDJIHCHBSA-N 510.543 4.711 30 40 KJEB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)/N=C2\N=C3C=CC(Cl)=CN3Cc3ccccc32)c1 102944346 VRJTWAQLABGQQW-BXVZCJGGSA-N 533.009 4.947 30 40 KJEB O=S(=O)(c1ccc(NN=C(c2nc3ccccc3s2)c2nc3ccccc3s2)cc1)N1CCOCC1 109946732 GLBFJLVPPTYXAU-UHFFFAOYSA-N 535.676 4.791 30 40 KJEB COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OCc1ccc(Br)cc1 408977706 XSEGLFRWJFFXCM-OGLMXYFKSA-N 552.477 4.868 30 40 KJEB C#CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cccc1OC 408980301 FKDUIGGWUVBNEJ-YMWOEAMWSA-N 585.081 4.610 30 40 KJEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(OCC)c(OCC(=O)OC)cc2Br)C1=O 408995908 FQHIGHLPPBYNOH-NDENLUEZSA-N 562.438 4.943 30 40 KJEB C#CCN1C(=O)S/C(=C/c2cc(I)c(OCc3ccc(C(=O)O)cc3)c(I)c2)C1=O 409047485 NZLYDUMZVUXFDU-LICLKQGHSA-N 645.212 4.843 30 40 KJEB C=CCc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1 409065094 GBWPTFOJMKIOJK-UHFFFAOYSA-N 591.682 4.998 30 40 KJEB COc1cc(/C=C2\SC(=S)N(NC(=O)c3cccs3)C2=O)ccc1OCc1ccccc1C#N 409349869 WJDISWKAAPYHPT-MTJSOVHGSA-N 507.618 4.754 30 40 KJEB CCCOc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCCN(CC)CC)cc1OC 20310715 AEDXKEHPRZHOBE-AREMUKBSSA-N 510.631 4.808 30 40 KJEB Cc1ccc(S(=O)(=O)Oc2ccc(Br)cc2/C=N/NS(=O)(=O)c2ccc3ccccc3c2)cc1 97962943 DQLHFSLSVJNVAC-WGOQTCKBSA-N 559.463 4.991 30 40 KJEB CN(C1CCCCC1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(Sc2nccn2C)c([N+](=O)[O-])c1 100258572 ZLQNPXPEKIRGGH-WGOQTCKBSA-N 573.657 4.787 30 40 KJEB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(Br)c1OCc1ccc(C#N)cc1 205912467 JFKDQQGNABWHJR-CIAFOILYSA-N 556.438 4.567 30 40 KJEB C#CCOc1c(I)cc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OCC)cc1)C(C(=O)OCC)=C(C)N=2 408825103 RIQDSANQIVEPQS-IGSWSUAKSA-N 707.384 4.576 30 40 KJEB C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)cc1[N+](=O)[O-] 408829113 KOLQITBOJQWNSZ-JKALPCAWSA-N 670.847 4.677 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(OCc2ccccc2C#N)c(OCC)c1 408955435 QMHUSHQDVCCLQD-DPHROHOHSA-N 769.593 4.661 30 40 KJEB CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1I 409173624 MUTFTVGNEGDKGS-GIJQJNRQSA-N 674.254 4.946 30 40 KJEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(Sc3n[nH]c(-c4ccccc4)n3)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1 409192571 YTQRUHJZKMIWNC-WSDLNYQXSA-N 506.460 4.794 30 40 KJEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Cl)c1O[C@H](C)C(=O)OC 409294902 POLJXBWIZGQIPO-CYBMUJFWSA-N 536.810 4.596 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCC(=O)OC 409317473 UDOMYUKAICMMAA-CYBMUJFWSA-N 536.810 4.769 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409363202 VAAIZTWLZXAIER-MRXNPFEDSA-N 528.034 4.516 30 40 KJEB CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1I 409405778 VHTIYQDSCHUJOC-QGZVFWFLSA-N 567.383 4.881 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1O[C@H](C)C(=O)OC 1531236147 QWVCESZKTOVQPJ-CJCQAYSXSA-N 506.784 4.587 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OCC)c(OCC)c([N+](=O)[O-])c1 1531319278 OIOCZAAKVIHHNK-ZMOGYAJESA-N 503.353 4.699 30 40 KJEB C=CCNC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc(OC)c3)N2C1=O 2161341 ABMJPBLELMUCGW-BDYUSTAISA-N 506.562 4.575 30 40 KJEB biogenic CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)c(Br)c(Br)c1OCC(N)=O 2773418 VPHXLIFEBWWZTG-UHFFFAOYSA-N 569.246 4.602 30 40 KJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(OC)cc2)cc1 8858569 MBPUAMKTBSWYKW-OAQYLSRUSA-N 522.579 4.818 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(OC)c(OC)c4)[C@@H]3c3ccccc3[N+](=O)[O-])c2c1 59090376 XGMCTBLCSAMCSS-MHZLTWQESA-N 557.559 4.923 30 40 KJEB COc1ccc([C@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1Cn1cc([N+](=O)[O-])cn1 97948194 NFICYQJDEJCODB-MHZLTWQESA-N 556.623 4.794 30 40 KJEB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@H]3[C@@H]3C=C(C(=O)c4ccccc4)C=CN32)cc1Br 253486847 AAGHCPNXUMZKEU-YMOPEUHTSA-N 627.447 4.564 30 40 KJEB CCOc1cc(/C=C2/SC(=Nc3ccc(Cl)cc3)NC2=O)cc(Br)c1OCC(=O)O 408749500 PQYGRIFOWJAHOP-CXUHLZMHSA-N 511.781 4.856 30 40 KJEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3CC)N(C)C2=O)cc(Br)c1OCC(N)=O 408908494 AANGGMMCPUPRCD-FXDVSAFYSA-N 518.433 4.508 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 408984223 MDNWRGWESSDTKE-FWESEHMYSA-N 645.133 4.627 30 40 KJEB CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1I 409294003 MUOMXTLGUWOSSA-ZDUSSCGKSA-N 598.235 4.539 30 40 KJEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(I)c1O 409305757 NZRYRNZFWMOGAK-UHFFFAOYSA-N 503.340 4.645 30 40 KJEB CCOC(=O)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O 409312067 JFXPAYFFVZQMJU-LSDHHAIUSA-N 545.390 4.793 30 40 KJEB C#CCOc1ccc(Br)cc1C=Nn1c(CCC)nc2ccc(Br)cc2c1=O 409324177 RKIHSGXSVNFBPL-UHFFFAOYSA-N 503.194 4.768 30 40 KJEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCc1ccccc1 409340936 CLRGLQANIZRVPA-UHFFFAOYSA-N 541.345 4.567 30 40 KJEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)c(Br)c1OCC(=O)N1CCOCC1 1531384616 JEJDQARNABSBCQ-WCMJOSRZSA-N 656.331 4.717 30 40 KJEB COc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCN(C)C)cc1 9374576 HQRYEYVFGTZKRU-HHHXNRCGSA-N 500.595 4.723 30 40 KJEB COc1ccc(CN2C(=O)[C@@H](CC(=O)Nc3ccc(OC)cc3)S/C2=N\c2ccc(OC)cc2)cc1 9851527 YABLRKQBGSQKID-MLNTVTBVSA-N 505.596 4.873 30 40 KJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(Br)cc1 20149740 KXXWCSASLGHKNL-LJQANCHMSA-N 506.466 4.833 30 40 KJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1Cl 20233990 DRXXLKWHVBBGMM-XMMPIXPASA-N 513.034 4.557 30 40 KJEB COc1cc([C@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)ccc1O 101218327 HPVDTGGYSOUWTG-LGGPFLRQSA-N 551.636 4.748 30 40 KJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccc(Cl)cc3)cc2)c1 102703188 APSDIAJRADPMOO-TXTDGAROSA-N 547.051 4.981 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)cc1OCC 103789051 MNBOLGXABQMVKN-RNHBDSLOSA-N 593.023 4.958 30 40 KJEB Cc1ccccc1/C=c1/s/c(=C(/C#N)C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)n(-c2cccc(C(F)(F)F)c2)c1=O 150623067 NFQYVGLLFUWWOC-ZOXVNHDNSA-N 652.720 4.543 30 40 KJEB C=CCSc1nnc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)s1 225879184 MYOFGRUHYWVJOA-UHFFFAOYSA-N 514.576 4.669 30 40 KJEB COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2C=C(C(=O)c4ccccc4)C=CN2[C@H]3C(=O)c2ccc(OC)c(Br)c2)cc1 253487769 PSZJESILQDUURU-KZZMTEEBSA-N 613.464 4.844 30 40 KJEB CCOc1cc(/C=C2/SC(=Nc3ccc(Cl)cc3[N+](=O)[O-])NC2=O)cc(Br)c1OCC(=O)O 408750060 WYLCBLNAIGZMPN-FRKPEAEDSA-N 556.778 4.764 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(I)c(O)c(I)c1 408847295 UTMKIOWJTKKOGU-KRWDZBQOSA-N 613.189 4.733 30 40 KJEB C=CCn1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC(C)C)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 408857669 PFVRSPIPZIMDIK-YNMQQHPQSA-N 541.673 4.726 30 40 KJEB C=CCc1cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc(OC)c1OCc1ccc(F)cc1 408957695 UDUJGUCKLZTCOG-LTWPRMGGSA-N 662.715 4.662 30 40 KJEB 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 409036657 LENVIKVGVKDKOD-SUAMDDGLSA-N 613.132 4.821 30 40 KJEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)cc1Br 409061288 ZAHTXPQGWOWCDU-NVHABHRXSA-N 533.400 4.713 30 40 KJEB O=C(O)CN1C2=C(C(=O)CCC2)C(c2ccc(OS(=O)(=O)c3ccccc3)c(Cl)c2)C2=C1CCCC2=O 409075172 PGGDERZZHVYLIT-UHFFFAOYSA-N 542.009 4.606 30 40 KJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3c(C)n(CC(=O)N4CCOCC4)c4ccccc34)cc12 409296627 IUPLRUXAFPCBRI-UHFFFAOYSA-N 575.625 4.822 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC(C)C)c(OC)c1 409327438 TZHFNIKWSHEQKH-UHFFFAOYSA-N 530.419 4.723 30 40 KJEB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(I)c1OCc1ccccc1C#N 409400785 QYOZOYWCZKRBHH-NHDPSOOVSA-N 627.391 4.613 30 40 KJEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1O 1531383634 OQLAIZZOXXLWGN-AFUMVMLFSA-N 511.319 4.655 30 40 KJEB COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C(=O)NOC(=O)c1cc(Cl)nc(Cl)c1 2581896 QWIZQQFOLORXFZ-UHFFFAOYSA-N 505.097 4.639 30 40 KJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OCC)c(OCC)c2)cc1 8920965 QUMSDWUAQKDRSK-SANMLTNESA-N 519.598 4.748 30 40 KJEB COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2cc(OC)c(OC)cc2OC)c1 9053410 BIDWLWSAIFIPAE-PVPMGCCUSA-N 506.555 4.984 30 40 KJEB Cc1ccc(Nc2nc(N/N=C/c3ccc(O)c([N+](=O)[O-])c3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C 36020499 MUPHZTLCHIVJJG-DHRITJCHSA-N 515.490 4.944 30 40 KJEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 97969268 MLKZGWLPVXKONV-DEOSSOPVSA-N 558.568 4.646 30 40 KJEB O=C(C[C@H]1S/C(=N/S(=O)(=O)c2cccs2)N(c2ccccc2)C1=O)Nc1ccc(Cl)cc1 100973228 KLWMDEDTXHMIOD-LWYOUWALSA-N 506.030 4.624 30 40 KJEB COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 101299793 OZCGEXQVTIUGGG-XJPOSFDUSA-N 589.783 4.998 30 40 KJEB O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1 102983730 NWQZEDVQAVIWDF-RDRPBHBLSA-N 572.603 4.661 30 40 KJEB C#CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(Cl)cc1)C(C(=O)OCC)=C(C(F)(F)F)N=2 103788825 PVADWVBFRJQOOR-CNSVBDKNSA-N 581.399 4.660 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(OCC)ccc3OCC)C2=O)cc(Br)c1OCC(=O)OCC 103845103 DFNCNUYPVWYNDD-DEDYPNTBSA-N 601.450 4.583 30 40 KJEB COc1cc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2Cc2cccnc2)ccc1O 104199607 YILRLWUHQCPXFQ-CJJGVWJISA-N 502.567 4.761 30 40 KJEB C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 105145459 HAJXJLWGKRJIJO-SOFGYWHQSA-N 562.479 4.849 30 40 KJEB C=C(C)COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)ccc1OC 108447778 GURRMZGELQQUSQ-MRXNPFEDSA-N 532.501 4.687 30 40 KJEB biogenic N#Cc1ccccc1COc1ccc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1Cl 408564358 CGZOALHICVPPIK-IWEUKVTLSA-N 514.969 4.845 30 40 KJEB N#Cc1ccccc1COc1ccc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1Cl 408564361 CGZOALHICVPPIK-JGDRUYDSSA-N 514.969 4.845 30 40 KJEB C#CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(OCc3ccc(Br)cc3)cc2)C1=O 408832053 PTRCTZFDHJZGSR-XQNSMLJCSA-N 531.362 4.707 30 40 KJEB CCOCCN1C(=O)/C(=C/c2cc(OC)c(OCC(=O)O)cc2Br)S/C1=N/c1ccccc1 408928398 ATJLQAYJHQTKLP-ROIOHNFESA-N 535.416 4.562 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Br)c3OCC#N)c(=O)n2[C@H]1c1ccccc1OC(C)C 408942918 RZRVFQXFQCXOEI-MFUBYVTQSA-N 630.948 4.904 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(OCc2ccc(F)cc2)c(OC)c1 408957703 UDUOPXOTJXKUCC-MZMJXSTFSA-N 748.546 4.538 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2cccc(C(=O)O)c2)c(OC)c1 409275390 JBEYGKYLCDTYRN-UHFFFAOYSA-N 536.382 4.889 30 40 KJEB COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)OC(C)C 409291394 XKOWFZLNBXAXNK-UHFFFAOYSA-N 560.445 4.686 30 40 KJEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)cc1O[C@H](C)C(=O)O 409404640 QKMAMHIUYUWKNN-MRXNPFEDSA-N 536.382 4.959 30 40 KJEB Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)cc2)cc1 9313037 QGXIUNUBNVOAKS-MHZLTWQESA-N 500.595 4.810 30 40 KJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(F)c1 19892617 ATJOUKNJLMUATH-CCLHPLFOSA-N 509.574 4.784 30 40 KJEB O=C1C(=O)N(c2nnc(SCc3ccc(F)cc3)s2)[C@H](c2ccc(O)cc2)/C1=C(\O)c1ccco1 102557323 PWHBSHYVLYCBHV-LFVOPCPISA-N 509.540 4.894 30 40 KJEB CCOc1ccc(N2C(=O)/C(=C\Nc3cccc(S(=O)(=O)/N=C4/CCCCCN4)c3)c3ccccc3C2=O)cc1 103004045 IBHKNKBHURIPIF-OOAXWGSJSA-N 558.660 4.976 30 40 KJEB COC(=O)c1sc(NC(=O)/C=C/c2cc(Br)cc(Br)c2OC)c(C#N)c1C 104126485 GCCKDUSGYJHFQU-SNAWJCMRSA-N 514.195 4.900 30 40 KJEB C=CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 107559729 PJZDFCJKIHWIOE-VAWYXSNFSA-N 553.113 4.990 30 40 KJEB 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(Cl)c1 226815292 SNVMRGURXROUQP-DFLOKJDVSA-N 584.547 4.731 30 40 KJEB CCOc1cc(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 408881619 LIZXESAYGOFUMK-MOYUQDPVSA-N 521.411 4.814 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OCC#N)ccc4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1 408927067 OMHZGQAAPJRBFD-ZGOFBEGVSA-N 618.509 4.625 30 40 KJEB CCOc1cc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc(Br)c1O 409083975 WOEAJIKAEQXBRG-MTCHKFKRSA-N 517.379 4.780 30 40 KJEB C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3cccc([N+](=O)[O-])c3)c(Br)c2)C1=O 409148144 XKCQETKRIJMVIL-LICLKQGHSA-N 537.164 4.778 30 40 KJEB C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1OCC 409198435 AOZSZPXPPAOBDV-CIAFOILYSA-N 575.437 4.859 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCC(=O)OC 409279739 IQHYTBIYNTYSRN-UHFFFAOYSA-N 557.626 4.571 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(-c2ccc([N+](=O)[O-])cn2)c2ccccc12 409282798 QQTGMFCPWOWGQH-UHFFFAOYSA-N 503.316 4.597 30 40 KJEB COC(=O)[C@H](C)Oc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1OC 409298246 NZLNUQXBANJRBS-INIZCTEOSA-N 525.483 4.913 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC#N)c([N+](=O)[O-])c1 409316452 QIGXZTVWCURNFY-UHFFFAOYSA-N 563.206 4.957 30 40 KJEB C=CCn1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2sc(-c3ccccc3)cc2c1=O 710365 GAMAYTNOEQUTPT-UHFFFAOYSA-N 543.674 4.840 30 40 KJEB COc1cc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nc(O)c32)cc(OC)c1OC 2719241 LFYIXLNKHKAQDA-NRFANRHFSA-N 550.593 4.973 30 40 KJEB CCOc1ccc(NC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(Cc3ccccc3)CC2)cc1 13553081 KBKVPAJBYSMFIE-VWLOTQADSA-N 506.610 4.597 30 40 KJEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cc(OC)c(OC)cc1Br 15304345 RQRSEQSVLVMJDF-ZDHDXASZSA-N 501.377 4.697 30 40 KJEB COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 101311830 JCTJRWBIZNMHRH-DCXJPJDNSA-N 552.518 4.577 30 40 KJEB COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)cc(Br)c1O 102674341 MQJRTZFWXIPYCS-DZSUXXLQSA-N 551.393 4.504 30 40 KJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(Br)cc2)cc1 102820425 GRDVSDCTSSVILB-GHNGSUTGSA-N 500.374 4.634 30 40 KJEB C=CCSc1nnc(NC(=O)CN(c2ccccc2OCC)S(=O)(=O)c2ccc(SC)cc2)s1 224766688 VYDKEXNCCLQUEG-UHFFFAOYSA-N 536.726 4.771 30 40 KJEB O=C([C@@H](O)c1ccccc1)N1N=C(c2ccc(Br)cc2)C[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)F 408562805 CUJDIPGQCXBMLJ-DOTOQJQBSA-N 543.233 4.641 30 40 KJEB O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccc(I)cc2)c2ccccc12 408569239 ZRZGWSVEKKOZER-ALZYZBIASA-N 535.385 4.825 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1Br 408765093 BJBNNSLSUMGXOX-VPVLBGOXSA-N 678.399 4.905 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 408944840 GXTQIZONNUNKRK-FBRSZMRESA-N 673.601 4.926 30 40 KJEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cccc1OC 408989633 UQBSPNRWYQKQIF-OQTDNQPYSA-N 552.652 4.509 30 40 KJEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCc1ccccc1C#N 409350705 SLTCYPFQCWSFGB-UHFFFAOYSA-N 519.355 4.596 30 40 KJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)cc(Br)c1OCc1ccccc1F 409408459 QTFKNBNVOWKBPV-USEHDAJUSA-N 503.755 4.962 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C([C@H](CC(=O)N[C@@H](CCS(C)(=O)=O)c3nc(C)no3)c3ccc(SC)cc3)=C(O)C[C@H]1C)C2=O 1547212444 ZSBIZWMAEHUGIG-NZWSHSANSA-N 734.249 4.972 30 40 KJEB C=C(C(=O)O)[C@@H]1CC[C@@]2(C)C=CC(=O)[C@@H](CC[C@]3(O)C(=O)C=C[C@]4(C)CC[C@@H](C(=C)C(=O)O)C[C@H]43)[C@@H]2C1 38143612 BSSWIRVAMSGQMG-FXAZDQDESA-N 510.627 4.519 30 40 KJEB biogenic,in-vitro C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2ccccc2)nc1C 101278471 CPDYKNZQXDMYFT-MRJHHRETSA-N 504.564 4.738 30 40 KJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(Br)c2)cc1 101287759 SWTJKILWDBCAST-ZHHPLPSFSA-N 522.399 4.722 30 40 KJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cc(Br)c(O)c(OC)c1 102530577 VGKYZPMJTIZSOG-CIKQMSCWSA-N 573.484 4.640 30 40 KJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 102706365 YQMWBEIOSRMEQR-CJJGVWJISA-N 516.550 4.940 30 40 KJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCN(C)C)cc1OC 102864680 FMEUGRKVXXOSBT-WGGXKBPPSA-N 544.648 4.965 30 40 KJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1OCC 102893878 TTZZZJQFTDVFFJ-YFVVEFNMSA-N 545.636 4.906 30 40 KJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1OCC 102930951 DBUBLDZYZCQOBB-NGAXIMOQSA-N 531.609 4.516 30 40 KJEB CCCN(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 103652393 NSAFUDAPGVUPIP-UHFFFAOYSA-N 585.276 4.987 30 40 KJEB C=CC(=O)OCCN(C)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 150345064 RTJZWOGSCLVJLD-UHFFFAOYSA-N 611.270 4.944 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC#N)c(Br)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C 408834235 UBKIHCJLFZSFMJ-XPCGLTFESA-N 630.948 4.904 30 40 KJEB C=CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)cc1OC 408899730 QCCCHBQACYOZGT-DHDCSXOGSA-N 550.203 4.760 30 40 KJEB CCOC(=O)COc1c(Cl)cc(/C=C2\S/C(=N\c3ccc(OC)cc3)N(CCOC)C2=O)cc1OCC 408931277 JKPIXNMWZMHGAG-RSHXCZGASA-N 549.045 4.940 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc(F)cc2)c(I)c1 408946031 HZWTWOZVJLAFMN-JEUQEEEISA-N 718.520 4.530 30 40 KJEB CCOC(=O)c1ccc(COc2c(/C=N\N[C@H](O)COc3ccc([C@@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)cc(Br)cc2OC)cc1 408946041 HZXQPRSOVLYOKK-KCIOEORNSA-N 755.619 4.734 30 40 KJEB 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(OCC)c1 408957494 TVOHITKSXSUHHA-OCAWQVEHSA-N 741.592 4.646 30 40 KJEB CCc1nc2ccccc2c(=O)n1N=Cc1cc(Br)ccc1OC(=O)c1ccc(OC)cc1 409128939 SXCOQBHZXQFJSZ-UHFFFAOYSA-N 506.356 4.831 30 40 KJEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)CC 409281216 MAMWBHILQNBKJL-CYBMUJFWSA-N 503.353 4.834 30 40 KJEB COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(OC)c1OC(C)=O 409303634 HPLTWASROOOOCE-UHFFFAOYSA-N 511.456 4.907 30 40 KJEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)O 409310792 BWYNYLYDKJDOTN-UHFFFAOYSA-N 544.402 4.570 30 40 KJEB O=C(C[C@H]1S/C(=N/N=C2c3ccccc3-c3ccccc32)NC1=O)Nc1ccc(Br)cc1 1452135 HQBFDSOCVHFGAI-HXUWFJFHSA-N 505.397 4.798 30 40 KJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(Br)cc2)cc1OC 33715545 XBPAONRUQAUNGJ-JOCHJYFZSA-N 512.356 4.880 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccc([N+](=O)[O-])c4)[C@H]3c3cccs3)c2c1 35165260 IDPIATMRZLGYLA-HSZRJFAPSA-N 503.536 4.967 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccc([N+](=O)[O-])c4)[C@H]3c3ccc(OC)c(OC)c3)c2c1 59091366 WFXVGEHVMURYRR-HHHXNRCGSA-N 557.559 4.923 30 40 KJEB Cc1ccc(S(=O)(=O)/N=C2\S[C@H](CC(=O)Nc3ccc(Cl)cc3)C(=O)N2c2ccccc2)cc1 100918743 BJZYWGUZJBBBPT-LQUAGZSJSA-N 514.028 4.871 30 40 KJEB CCOc1ccccc1/C=c1/s/c(=C(\C#N)C(=O)Nc2cc(Cl)cc(Cl)c2)n(-c2ccccc2)c1=O 101253934 BTPUPVAMJQJGII-XOMKJJBLSA-N 536.440 4.746 30 40 KJEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl 101311037 BWSNKOPANFIIIB-LWSZEUSRSA-N 523.385 4.856 30 40 KJEB COc1c(I)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1I 103847687 OJPGOBRIIOUPPI-RIYZIHGNSA-N 580.160 4.935 30 40 KJEB Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)N3C=CC(C(=O)c4ccccc4)=C[C@H]3[C@@H]2C1=O 253486898 AWTLCXWPANNOBH-FWEHEUNISA-N 567.985 4.935 30 40 KJEB C=CCOc1cccc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 408622176 BEZUHKDWSHHXFH-UHFFFAOYSA-N 526.611 4.501 30 40 KJEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc(Br)c1OCc1ccccc1 408726750 TXWKWGREVHHAOY-MDGKABPLSA-N 521.411 4.958 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(OC)c1OCc1ccc(C(=O)O)cc1 408789494 LNRGZWVHRGHBSB-BUVRLJJBSA-N 526.545 4.676 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccccc3Cl)c(OCC)c2)C(=O)NC1=S 408903265 WRPUIPGKHNALPV-MHWRWJLKSA-N 582.847 4.735 30 40 KJEB CCN1C2=C(C(=O)CCC2)C(c2cc(Br)c(OCC(N)=O)c(Br)c2)C2=C1CCCC2=O 409217928 FTVWTBPHVTUJEV-UHFFFAOYSA-N 552.263 4.509 30 40 KJEB CCOc1cc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc(Cl)c1OCC(=O)OC 409246242 GXDMKUCIFQXJDM-XXZJRBTDSA-N 504.992 4.923 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc(Br)c(C)c1 409363024 UELRPAGUFMGWRV-UHFFFAOYSA-N 514.449 4.504 30 40 KJEB COC(=O)[C@H](C)Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 409404712 QSGLBBWILKADSF-INIZCTEOSA-N 506.356 4.649 30 40 KJEB COc1cc(/C=N/N2C(=O)c3ccccc3N[C@@]2(C)c2cccc([N+](=O)[O-])c2)cc(Br)c1O 2188471 WBBDRLYXNCTPRP-ABBHQSEISA-N 511.332 4.846 30 40 KJEB COC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1F 100158220 FRHZHFPBLPGINC-ZODMCCGTSA-N 544.554 4.712 30 40 KJEB COc1ccccc1NC1=C(n2nnc3ccccc32)C(=O)C(Nc2ccccc2OC)=C(n2nnc3ccccc32)C1=O 100801643 LPNQJJIKQFOABK-UHFFFAOYSA-N 584.596 4.607 30 40 KJEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCN(C)C)ccc1O 102696184 XDKFOABZGZAXCX-DFXXOVSGSA-N 530.621 4.662 30 40 KJEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3C)C(=O)C(=O)N2Cc2cccnc2)ccc1O 102709310 PWCOHTZTGLBWKU-CJJGVWJISA-N 502.567 4.903 30 40 KJEB O=S(=O)(CS(=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 103624057 XONFSEOHZGSMJG-UHFFFAOYSA-N 580.209 4.625 30 40 KJEB CCOC(=O)COc1c(I)cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1I 408788874 GCKFCIQUISVFOR-JBNCTIPCSA-N 692.269 4.770 30 40 KJEB C#CCOc1c(I)cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC 409104045 CXYYLWUNZWYBAS-AUEPDCJTSA-N 519.217 4.685 30 40 KJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(OCC)c1OCc1ccc(I)cc1 409123460 HCYFORNIIPGABV-LFVJCYFKSA-N 648.519 4.893 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1 409302215 IBFHWFCIVIWQMR-UHFFFAOYSA-N 551.353 4.820 30 40 KJEB C#CCOc1c(Cl)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409307519 VGMROBLYZZDYSV-UHFFFAOYSA-N 517.767 4.912 30 40 KJEB C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)OCc2cc(C(=O)OC)c(C)o2)ccc1Cl 3420761 QVTZWYCDHOYSJI-UHFFFAOYSA-N 521.950 4.905 30 40 KJEB COc1ccccc1[C@H](C#N)N1CCCN([C@@H](C#N)c2ccccc2OC)C1c1cccc([N+](=O)[O-])c1O 19326035 FCVLVLMWXQCZFQ-ZEQRLZLVSA-N 513.554 4.854 30 40 KJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(C)c1 19892726 KAPFFIGKABQADT-DWACAAAGSA-N 505.611 4.954 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(CC)CC)cc1OCC 20265207 PXPOFYARYVKYHG-SANMLTNESA-N 510.631 4.803 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(CC)CC)cc1OCC 20391144 VLXPXJVDEYCMSP-WINIVTDRSA-N 522.642 4.728 30 40 KJEB 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)NCc1ccc(C(=O)O)cc1 79221212 ZEOALPPNSFEECQ-KKDQUPAJSA-N 692.850 4.833 30 40 KJEB biogenic COC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccs1 100171962 BUDLOSMADGGPHA-ZWSUVBHBSA-N 562.619 4.643 30 40 KJEB Cc1cccn2c(=O)c3cc(C#N)/c(=N/C(=O)c4ccc(Cl)cc4Cl)n(CCCOC(C)C)c3nc12 101124812 VELAPHLEWCLRPS-SXBRIOAWSA-N 524.408 4.692 30 40 KJEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl 101316080 AMXWQOKMCOAXLK-ZKACAFABSA-N 534.284 4.600 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)nc1C 102864431 DUOVLZZVFPSDAP-MOBKVPTQSA-N 582.631 4.597 30 40 KJEB O=C(NC1CCC(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)F 103066873 IYMNJYRYYVNSIP-UHFFFAOYSA-N 570.268 4.872 30 40 KJEB CCOc1cc(Br)c(Br)c(/C=N\Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1O 103301023 HYVWJVQLXUQFDN-QFEZKATASA-N 583.329 4.928 30 40 KJEB N#Cc1cccc(NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Br)cc2)c1 226038593 SMTDVSHCZJSTDG-UHFFFAOYSA-N 518.820 4.804 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1 408786536 SGZHEJTULYJVDW-LMKKRCETSA-N 540.616 4.640 30 40 KJEB C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(O)c(OCC)c1)C(C(=O)Nc1ccccc1)=C(C)N=2 408821491 ICMAVRHNCXSTCQ-HDFSHUSISA-N 644.547 4.753 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cn(Cc2cccc(C)c2)c2ccccc12 408945376 HLVKZSTXIHOJPQ-DNNPFGRSSA-N 611.699 4.519 30 40 KJEB O=C(O)COc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1 409308958 ZOZLBTMPKNVSSF-UHFFFAOYSA-N 518.323 4.918 30 40 KJEB C#CCOc1cc(Br)c(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc1OC 409316082 XNTVBBNICXYHNW-UHFFFAOYSA-N 533.220 4.777 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC#N)c(OCC)c1 409317458 QFERLYAFMXRQCF-UHFFFAOYSA-N 595.235 4.899 30 40 KJEB Cc1ccc(Nc2nc(N/N=C/c3cc([N+](=O)[O-])ccc3Cl)nc(N3CCOCC3)n2)c(Br)c1 6195184 DMJYHIHZNOZRJR-WYMPLXKRSA-N 547.801 4.530 30 40 KJEB COc1cc(/C=N/NC(=S)NCCc2ccccc2)ccc1OCC(=O)Nc1c(C)cc(C)cc1C 16035571 OSIHGENDKMVKGE-OCSSWDANSA-N 504.656 4.679 30 40 KJEB CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cc3c(cc2Br)OCO3)C2=C(CCCC2=O)N1 19848621 IGIHQMKUOVMNJF-XMMPIXPASA-N 510.384 4.932 30 40 KJEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](C(=O)OC)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 70692223 HVAIVUWZBFGAEB-JWRSXNNDSA-N 532.681 4.717 30 40 KJEB CC(=O)[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]3CC[C@@]21C 70692250 WZGWQGZYNVDWMU-FGKJYSOWSA-N 589.733 4.935 30 40 KJEB biogenic C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@H]2c2cc(OC)ccc2OC)nc1C 101276767 XUMCRVHHLBBGQT-ZHHPLPSFSA-N 564.616 4.755 30 40 KJEB COCCN1C(=O)/C(=C/c2cc(I)c(OC)c(OC)c2)S/C1=N/c1ccccc1 101634391 LIWFVKYDXYVJET-ZIARRYFKSA-N 524.380 4.559 30 40 KJEB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3[C@@H]3C=C(C(=O)c4ccccc4)C=CN32)cc1Br 229859144 KUZZJWVGOBAOQL-CRJMXQGDSA-N 628.435 4.744 30 40 KJEB COc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)N=c3s/c(=C\c4cn(CC#N)c5ccccc45)c(=O)n32)cc1 408830362 PEHFYRONARIPMP-IMUCPKNRSA-N 587.705 4.978 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(I)cc(OC)c4OCc4ccccc4C#N)c(=O)n32)cc1OCC 408946711 PMSHXDAAFMRXIQ-MSXMGWOJSA-N 751.599 4.879 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2ccc(C(C)(C)C)cc2)c1C 408951225 MWRUDOLTTKEOOD-SAWFSPGJSA-N 617.747 4.912 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(OC)c(OCc2ccccc2)cc1Br 408957022 RZTZPGQCWRHQDO-VLHNTZRTSA-N 683.556 4.557 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCc2cccc(C)c2)c(OC)c1 408958518 WCNGTQKYPAWIBH-MCZUBNKPSA-N 653.132 4.757 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)c(=O)n2[C@H]1c1ccc(C)o1 408978937 AZPPXYIUIWDEFS-IPAKXIGBSA-N 562.651 4.574 30 40 KJEB Cc1nc2ccccc2c(=O)n1N=Cc1cc(Br)cc(Br)c1OC(=O)c1ccco1 409129635 VFTZPSHYLQIQIT-UHFFFAOYSA-N 531.160 4.924 30 40 KJEB COc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc(Br)c1OCC(N)=O 409227775 WQPFSQXZHIUHMS-UHFFFAOYSA-N 545.474 4.637 30 40 KJEB CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@@H]2[C@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C 1569999090 JPFBGPYMGJGHGN-VMOCLRFBSA-N 502.595 4.654 30 40 KJEB COC(=O)c1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 649695 DYQUGZZXRUIOJY-KDYSTLNUSA-N 519.594 4.804 30 40 KJEB COC(=O)[C@](O)(c1ccc(NC(NC(=O)c2ccc(C)cc2)(C(F)(F)F)C(F)(F)F)c(OC)c1)C(F)(F)F 1892999 XWJIMVSKSHMLFL-GOSISDBHSA-N 562.385 4.589 30 40 KJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(Cl)cc2)nc1C 9358930 KJYSAXQBZOPYKX-LJQANCHMSA-N 512.971 4.991 30 40 KJEB CC[C@@H](Sc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1sc2c(c1C#N)CCCC2 20573018 LGDJISPSMCOJSZ-LJQANCHMSA-N 505.625 4.639 30 40 KJEB Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C(F)(F)F)ccc2Cl)cc1 32506260 BRASCGZAUDFIOZ-JUPIIPBASA-N 502.967 4.511 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccc([N+](=O)[O-])c4)[C@H]3c3ccccc3OC)c2c1 59091341 RAUAWKFXROYEOG-AREMUKBSSA-N 527.533 4.914 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1nc(-c2ccc(C)cc2)cs1 100961623 YDGGYSHWRNUNFB-UHFFFAOYSA-N 564.693 4.574 30 40 KJEB C=CCOc1c(I)cc(I)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(C)cc1)C(C(=O)OCC)=C(C)N=2 150494009 MLSWOIMBTTVNHI-VZIOXZNFSA-N 726.374 4.881 30 40 KJEB Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/Nn1cnnc1)C(=O)C(O)=C3C(C)C)/C(=C/Nn1cnnc1)C(=O)C(O)=C2C(C)C 150583621 ZETGSLDZXCYTBN-KGIZCEIGSA-N 650.696 4.749 30 40 KJEB COc1cc(-c2ccc(N/N=C3\C(=O)c4ccc(N)cc4C=C3S(=O)(=O)O)c(OC)c2)ccc1N/N=C1\C=C(S(=O)(=O)O)c2ccccc2C1=O 162283756 VLSKZNUWVBSPTB-LSWSBRCWSA-N 729.749 4.739 30 40 KJEB CCOc1cc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)ccc1OCC(=O)OC 408763307 MPSCDWRBDMQFLS-ODLFYWEKSA-N 519.417 4.908 30 40 KJEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(I)c1OCc1ccc([N+](=O)[O-])cc1 409096897 LLFGJECLXSTKCL-WYMPLXKRSA-N 563.308 4.926 30 40 KJEB C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cc1Br 409097801 OCFGICHNCLQBBE-DEDYPNTBSA-N 515.385 4.535 30 40 KJEB C=CCc1cc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)O 409316335 MIDPOYLYFWHDMX-UHFFFAOYSA-N 528.403 4.584 30 40 KJEB COc1cc(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1OCC(N)=O 409317716 RXBKMHCJQWGGSW-UHFFFAOYSA-N 547.837 4.615 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)OC(C)C)c1 409325782 AYYUURVASDCRBE-MRXNPFEDSA-N 500.393 4.885 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)OC)cc1Br 409335975 ZKMMULVUQODVPN-UHFFFAOYSA-N 581.261 4.707 30 40 KJEB C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccc(OC(C)C)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21 409389755 RUOVIMMCZLAHSV-IBPGUNFXSA-N 605.716 4.626 30 40 KJEB CSc1ncccc1CNc1ncc(C#N)c(NC[C@@]23C[C@H]4C[C@@H](C2)[C@@H](NC[C@H]2CC[C@H](O)CC2)[C@H](C4)C3)n1 725431902 YMYFRDZTZVZUPF-YYAHXZFOSA-N 547.773 4.825 30 40 KJEB COc1cc([C@H](CC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc([N+](=O)[O-])c2=O)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@@H](C)CC2=O)ccc1O 1547211044 KYIWSTFITXXGRQ-XMAXIRSQSA-N 750.157 4.696 30 40 KJEB biogenic Cc1cc(C(=O)COC(=O)c2ccc(N3CC(=O)C(c4nc5ccccc5s4)=C3N)cc2)c(C)n1C1CC1 3441919 UPWSKGDVFQORHH-UHFFFAOYSA-N 526.618 4.806 30 40 KJEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCOC)cc1OCC 9424779 HDIOMRKUCKLDMF-AREMUKBSSA-N 525.598 4.650 30 40 KJEB COc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2OC)C3)cc1OC 19848851 XQFXPUXDFPXSAK-WURXVLGASA-N 533.621 4.796 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccccc3[N+](=O)[O-])c2c1 35164198 XZXJQCMFJMVIHZ-QHCPKHFHSA-N 503.536 4.967 30 40 KJEB CN(C)c1ccc(NC(=O)CSc2nsc(SCC(=O)Nc3ccc(N(C)C)cc3)c2C#N)cc1 97940247 WLXQMDBBYAIBAV-UHFFFAOYSA-N 526.713 4.608 30 40 KJEB COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2CCc2ccc(OC)c(OC)c2)cc1 100348205 MVXYTZWUZRURLE-AZTNMLBSSA-N 563.632 4.614 30 40 KJEB COc1cc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc(OC)c1OC 102513010 ZYYLQBZQCPKUPG-JBCNATCCSA-N 524.526 4.989 30 40 KJEB COc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3C)C(=O)C(=O)N2Cc2cccnc2)cc1OC 102517328 WZVNPLFCSIYRTR-CZNAVJSXSA-N 502.567 4.816 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2cc(OC)ccc2OC)nc1C 102872305 WIZOBRYFDJZNLL-HOGKFDNTSA-N 552.605 4.589 30 40 KJEB C#CCn1c(C)c(/C=c2\sc3n(c2=O)[C@H](c2cccc4ccccc24)C(C(=O)OCC)=C(C)N=3)c2ccccc21 103599552 RALPNGMNNIQUAI-WWWKDLBZSA-N 545.664 4.848 30 40 KJEB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccc3c(c2)OCO3)[C@H]2C(=O)N(c3sc4c(c3C#N)CCC4)C(=O)[C@H]12 408733103 WDWKNROJOKZMGF-OSFWDLJISA-N 550.592 4.667 30 40 KJEB C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 408817500 WBAFXDLYCMYAJU-ZYSRDMNZSA-N 647.522 4.858 30 40 KJEB C=CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1OC 408938409 LUWNUQSYUMBASI-OCEWKHMESA-N 583.106 4.812 30 40 KJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Cl)c(OCC(=O)O)c([N+](=O)[O-])c3)cc12 409279382 HKVQITUQMHRSHY-UHFFFAOYSA-N 548.895 4.726 30 40 KJEB CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1O[C@@H](C)C(=O)O 409309814 MUDYDHWWQVSTQX-CABCVRRESA-N 516.392 4.805 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)OC)c(OCC)c1 409319480 GYEWNQOVWTXCTF-UHFFFAOYSA-N 581.261 4.707 30 40 KJEB CCOC(=O)COc1c(I)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OCC 1531383111 BCWPATZFCWRVMJ-MUFRIFMGSA-N 597.409 4.891 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCc2noc([C@H]3CCC(=O)N3)n2)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547138229 CIFQKOFAHPZSCU-FWBPFOJESA-N 697.166 4.638 30 40 KJEB biogenic COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1Cl 2727226 PFWMZGLTILZAEV-HFJWLAOPSA-N 512.002 4.908 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OC 8433414 BJNADDRCMCGVAL-JOCHJYFZSA-N 552.605 4.745 30 40 KJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2cccc(Br)c2)cc1 8987853 UFUZHUKFOFYOTA-HOGKFDNTSA-N 501.421 4.611 30 40 KJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(Cl)c3)[C@@H]2c2ccccc2F)nc1C 9271695 IANIPHOCSVTQNZ-SFHVURJKSA-N 516.934 4.822 30 40 KJEB CCN(CC)c1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](c2cccs2)C3)cc1 12411730 RCBZZVRCAVLPNA-YGOYIFOWSA-N 508.640 4.528 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cccc5ccccc45)c(=O)n32)cc1 16682368 JOCFMELVECNUQK-HPFVHPJRSA-N 510.615 4.516 30 40 KJEB COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@@H]1CCCO1)[C@@H]2c1ccc([N+](=O)[O-])cc1 20568807 OQPMVZJCDLBIFH-NJVGLYJLSA-N 518.566 4.687 30 40 KJEB CCCC[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 85902449 QUDYJUDXMKCRBJ-CKVFFRBASA-N 571.759 4.791 30 40 KJEB Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccncc2)cc1 96787041 ZFEFHUISLNHYQC-HHHXNRCGSA-N 508.578 4.834 30 40 KJEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)c1 97967608 XPIVCKOIRANQGS-HSZRJFAPSA-N 564.616 4.971 30 40 KJEB CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1OC 102655256 JQPAXAXISHMXGP-LODGOHBISA-N 545.636 4.906 30 40 KJEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)ccc1OCC 208511305 KMFXCRWHLOLMGF-RYOBIWAXSA-N 546.689 4.713 30 40 KJEB CC(C)(C)OC(=O)N[C@]1(C=O)[C@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 252515287 IEXBJCLBUPDQIA-DBXWQHBBSA-N 514.825 4.505 30 40 KJEB Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)N3C=CC(C(=O)c4ccccc4)=C[C@@H]3[C@@H]2C1=O 253487315 INJJCBQCYWVAOD-WKAQUBQDSA-N 567.985 4.935 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 408726357 NFHZOCXJFWXKDP-KEPJHFNWSA-N 600.096 4.911 30 40 KJEB 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 408813151 PRUGLTMZKZZRHC-IHDINZNASA-N 507.465 4.830 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1Br 408835393 YRCIDYSRNYCAQF-YJADQXIJSA-N 585.907 4.535 30 40 KJEB CCOc1c(I)cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1OC 409042292 MEBIQNOADCBJBD-ZIDZTJELSA-N 578.406 4.925 30 40 KJEB C#CCN1C(=O)S/C(=C/c2cc(I)c(OCc3ccccc3F)c(OC)c2)C1=O 409049639 XMFGPQAECZBNRR-WOJGMQOQSA-N 523.323 4.687 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc(OC)c1OS(=O)(=O)c1ccccc1 409066011 LINCNKUMRMCOQU-RCCKNPSSSA-N 567.019 4.820 30 40 KJEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc(Br)cc1C 409345847 LQKQLPUZVNYMNF-UHFFFAOYSA-N 503.422 4.853 30 40 KJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCc1ccc(C)cc1 409403633 IQIFWKFEVFKSES-DHNNRRLOSA-N 509.400 4.876 30 40 KJEB COc1cc([C@@H](CC(=O)N2CCCCC2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O 1547139064 CMRPFKMLAGSSEM-OERWEXPNSA-N 600.064 4.993 30 40 KJEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@@H]1c1ccc(OC(=O)c2ccco2)cc1 1896035 CEJWQHMMEWDOAU-LWUPDDLQSA-N 579.005 4.569 30 40 KJEB CC(C)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)ON4C(=O)CCC4=O)C(=O)N32)cc1 2131415 ADMSUVKKKCTMIY-FREGXXQWSA-N 576.609 4.995 30 40 KJEB biogenic Cc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1/C=N/Nc1cc(N2CCCC2)nc(N2CCCC2)n1 8722614 AMHJSHWLIHXSAX-ZTKZIYFRSA-N 531.617 4.797 30 40 KJEB COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccc(F)cc3)/C(=N/c3ccccc3)S2)cc1 9075953 DEZCRWLJGPAHQS-DQHMDIJASA-N 505.571 4.815 30 40 KJEB COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccccc1OCc1ccccc1C#N 33333159 PFHKXNPCTUXDLU-UCQKPKSFSA-N 517.994 4.938 30 40 KJEB C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c3ccc(C)c4C)[C@@]23C(=O)Nc2ccccc23)c1 70700505 HRFDTPHPFBUNJH-MRPYTORDSA-N 533.628 4.883 30 40 KJEB biogenic C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCC)c5ccccc45)c(=O)n32)cc1 100221578 HLCRQRMFDSSSSN-CVXGXVHTSA-N 554.668 4.915 30 40 KJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCN2CCOCC2)cc1OC 102488425 KRVPCCJTDWIJOV-ZORLYMSLSA-N 586.685 4.735 30 40 KJEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(CC)CC)c1 102516889 KWNMHVMYSONOAE-PMABHTPKSA-N 506.643 4.952 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(Cl)c3)[C@@H]2c2ccccc2)nc1C 102526607 HCKIFCFIBXIAGZ-WOOAAIBNSA-N 512.971 4.917 30 40 KJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccc(O)c3)cc2)c1 102725549 AOHPHOXNWFPHHL-TXTDGAROSA-N 523.589 4.988 30 40 KJEB O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 103512614 DQQVYCFENVLXHV-KEVKATSASA-N 526.951 4.857 30 40 KJEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](CC(=O)O)C(=O)O)C2=O)cc1OCC 106897473 CNLGQVBRRPJATI-LCJWNIEWSA-N 509.646 4.954 30 40 KJEB C=CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OCC)cc1)C(C(=O)OCC)=C(C)N=2 408823156 DXTGPPOSBFMHMX-ZDQFFALBSA-N 583.504 4.524 30 40 KJEB C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 408916210 WBSFFXOSUOQKHT-FGSNJIQSSA-N 682.561 4.622 30 40 KJEB COC(=O)C1=C(C)N=c2s/c(=C\c3cn(Cc4ccc(C#N)cc4)c4ccccc34)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC 408936730 FVMPUWWJFFXWMN-ONOZBBEISA-N 609.107 4.945 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCc2ccc3c(c2)OCO3)c(Cl)c1 408947597 JJMNFXNWMYULCP-LEVKBLFJSA-N 687.533 4.822 30 40 KJEB CCOC(=O)COc1c(Br)cc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)cc1OC 409062416 UOLAKJWMLKQWJP-KPKCGWESSA-N 563.426 4.722 30 40 KJEB CCOC(=O)COc1c(Br)cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(CC)C2=O)cc1OCC 409156955 OQOZFQRPJLJVIR-ARHLOOPDSA-N 646.560 4.886 30 40 KJEB Cc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(/C=N/N5C(=O)[C@H]6[C@H]7C=C[C@@H](CC7)[C@H]6C5=O)(c5ccccc54)[C@@H]3C2=O)cc1 409178100 FAERMICSJZWWDN-NXANYVOGSA-N 567.645 4.729 30 40 KJEB NC(=O)COc1ccc(Cl)cc1C=Nn1c(-c2cc3cc(Br)ccc3o2)nc2ccccc2c1=O 409281032 LGIIZOCCVJKXLH-UHFFFAOYSA-N 551.784 4.972 30 40 KJEB CCOC(=O)[C@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O 409300893 YRKQWRCUQGARFV-KRWDZBQOSA-N 556.531 4.939 30 40 KJEB CCOC(=O)COc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Br)cc1[N+](=O)[O-] 409302889 GWXZJWGIASQOJN-UHFFFAOYSA-N 610.259 4.951 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)N2CCOCC2)cc1Br 409320108 PBIWSRMBHIAQBG-INIZCTEOSA-N 636.341 4.563 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409363200 VAAIZTWLZXAIER-INIZCTEOSA-N 528.034 4.516 30 40 KJEB N#Cc1ccccc1COc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br 409365571 YPCAQKKGFXHJHN-UHFFFAOYSA-N 554.198 4.960 30 40 KJEB COC(=O)[C@@H](C)Oc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC 1531215029 TYSITXZHSINRSC-OXDZLNHXSA-N 550.837 4.941 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(=O)OCC)c([N+](=O)[O-])c1 1531351572 YIFJMHIIJCWZCP-OPEKNORGSA-N 596.232 4.606 30 40 KJEB CC(C)OC(=O)COc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 1531385673 PXQNKPHMOHDQAC-CCVNUDIWSA-N 565.380 4.947 30 40 KJEB COc1ccc2ccccc2c1[C@H]1C(C(C)=O)=C(C)N=c2s/c(=C\c3cn(CC(=O)NCc4ccco4)c4ccccc34)c(=O)n21 8450515 CNTORJARDZKXLI-YFOHYPFHSA-N 630.726 4.850 30 40 KJEB Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)cc2)cc1 9312151 QGXIUNUBNVOAKS-HHHXNRCGSA-N 500.595 4.810 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(CC)CC)cc1 20332872 ZTAARVGGZDMCIR-CCLHPLFOSA-N 504.627 4.885 30 40 KJEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 70672860 YPTHWRWDYUNCCA-JIMIQWKYSA-N 631.770 4.620 30 40 KJEB biogenic O=C(Nc1ccccc1)O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 82175012 AVTIEDKYBAUKNE-LCUIVBHPSA-N 662.629 4.725 30 40 KJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1 95201976 UCGZHKTWCRHHOS-LMKMVOKYSA-N 522.554 4.632 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@@H]2c2ccc(OC)cc2OC)nc1C 101276772 NDTWNFHDKKCEJO-AYWGPLOBSA-N 564.616 4.755 30 40 KJEB CCOC(=O)c1ccc(/N=C2\S[C@@H](c3ccccc3)C(=O)N2S(=O)(=O)c2ccc(OCC)cc2)cc1 102934832 YJSCIVYQJQOWDK-WOLPYFHWSA-N 524.620 4.955 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(OCC)c(OC)c2)nc1C 103928930 GHFSVRLUPFHWMD-AYWGPLOBSA-N 566.632 4.979 30 40 KJEB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H]3C=C(C(=O)c4ccccc4)C=CN3[C@H](C(=O)c3ccc(Cl)cc3)[C@@H]2C1=O 103993372 RZCRIPGWOLRUCK-HDLKCZAISA-N 583.984 4.635 30 40 KJEB COC(=O)[C@@H](Cc1ccc(O)c(O)c1)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 118918724 VOSGUYKLNFVTOE-GVRNWNSVSA-N 581.706 4.522 30 40 KJEB CCCCCCCCCCCCCCCCCC(=O)OCCCOCCOC[C@H](OCCO)[C@@H]1OC[C@H](OCCO)[C@H]1OCCO 252516224 QOQZSWUNRKYIAO-VPIGGYNKSA-N 664.918 4.746 30 40 KJEB O=C(COc1ccc([N+](=O)[O-])cc1)N1N=C(c2ccc(Cl)cc2)C[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)F 408563900 SAIWWNQTINLUNC-QGZVFWFLSA-N 543.779 4.785 30 40 KJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1[N+](=O)[O-] 408702652 NJGRZRVNWSZVBA-HXUWFJFHSA-N 503.349 4.751 30 40 KJEB CCOC(=O)COc1ccc(/C=C2\SC(NC(=O)c3ccccc3Cl)=C(C(=O)OCC)C2=O)cc1Cl 409054011 LLMAFMBQRDJLJM-UNOMPAQXSA-N 550.416 4.797 30 40 KJEB COc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc(Cl)c1OCC(=O)O 409071469 OTSDIWDXTOOCLK-UHFFFAOYSA-N 546.016 4.582 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc1OC 409154117 NTPNUAREOIXQEF-WQRHYEAKSA-N 535.803 4.798 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc1OC 409159360 ZPHKNWGCZJXTER-UNOMPAQXSA-N 529.412 4.762 30 40 KJEB C=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OCC)c1O[C@H](C)C(=O)OC 409296403 HRQNJDCHYVPNFW-MRXNPFEDSA-N 542.430 4.671 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OC(C)=O 409331090 DRYCFTVATJEAIY-UHFFFAOYSA-N 552.179 4.590 30 40 KJEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Br)c1OCc1ccccc1C#N 409356074 DTWBMCKFQGNLLE-UHFFFAOYSA-N 584.224 4.969 30 40 KJEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1cn(Cc2ccc(I)cc2)c2ccccc12)[C@@H]1C[C@@H]31 409368813 NXBMTMAVNKXVNP-UCADMUBISA-N 547.396 4.681 30 40 KJEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC(=O)N1CCOCC1 409404544 PXHITQQLJWBKNI-UHFFFAOYSA-N 611.880 4.608 30 40 KJEB O=C(OCC(Cl)(Cl)Cl)N1[C@H]2C=C[C@@H](N1C(=O)OCC(Cl)(Cl)Cl)[C@@]13CCCC[C@@]21O3 1579315 ISDMNNQXRJZWQM-DHPDLVEQSA-N 529.031 4.921 30 40 KJEB COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OCCC(C)C 8383774 WTKJUVSOMLXYFC-CHJDUVSTSA-N 578.706 4.744 30 40 KJEB CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@H]2CCCO2)cc1OC 8441638 HFFOWKZQODIJPB-ZBLYBZFDSA-N 537.609 4.793 30 40 KJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(OC)c(OC)c1 9463529 JRFLEBNDGNGLDL-HHHXNRCGSA-N 517.578 4.816 30 40 KJEB COC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1F 36037294 WKRWKHPPMGDBCF-TUSQITKMSA-N 526.564 4.573 30 40 KJEB O=C1C(Nc2cccc(OS(=O)(=O)c3ccccc3)c2)=C(n2nnc3ccccc32)C(=O)c2ccccc21 97954525 PHMOHUAELWDDGO-UHFFFAOYSA-N 522.542 4.559 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc(OC)cc2)nc1C 97955767 UCQAHWKMYBCXTD-WNSKOXEYSA-N 546.601 4.909 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)c3cc(Br)ccc3O)=C(O)C(=O)N2CCCN(CC)CC)cc1 100992290 FOAREGBHYHPXOL-QHCPKHFHSA-N 531.447 4.864 30 40 KJEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCN(CC)CC)ccc1O 102883311 KJOLRSKMIWPPDA-UUALVTFQSA-N 524.658 4.898 30 40 KJEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)ccc1OCc1ccccc1 102887332 OTEGWKLPVKLPCG-GSYBUTJLSA-N 556.659 4.971 30 40 KJEB C=CCOc1cccc(NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)c1 408630834 WYDJRXQRXYFIMR-UHFFFAOYSA-N 501.402 4.848 30 40 KJEB C#CCOc1c(I)cc(/C=C(\Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)O)cc1OC 408632668 GQOSQCCAFPPBFW-BOPFTXTBSA-N 567.792 4.968 30 40 KJEB C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1Br 408934134 LIFBMTGLXSQHAC-NXAROGRYSA-N 678.399 4.905 30 40 KJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Br)ccc1OCc1ccc(F)cc1 409143439 NEQJCTFPQSURQW-HXUWFJFHSA-N 502.336 4.631 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC(=O)OC(C)C)c2ccccc12 409280786 KYARWWYGVKLFGU-UHFFFAOYSA-N 509.404 4.818 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1O[C@H](C)C(=O)O 409290062 JQJRNLVGRILLRQ-SECBINFHSA-N 543.599 4.617 30 40 KJEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(I)c1OCC#N 409297756 XIQAMBQBHPVFBD-UHFFFAOYSA-N 581.208 4.509 30 40 KJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC(=O)N2CCOCC2)ccc2ccccc12 409308810 YZLKDVYKGSCETJ-UHFFFAOYSA-N 577.479 4.730 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 1531100047 YUMSNBNFAPYZEZ-ASBHVJNYSA-N 545.390 4.577 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1O[C@@H](C)C(=O)OC 1531303385 GVCAQJTWUHRVMK-NIWMEASBSA-N 516.392 4.504 30 40 KJEB COc1ccc(C(=O)O/N=C(/c2ccc(OC)c(OC)c2)c2nccc3cc(OC)c(OC)cc23)cc1OC 2148412 OOOLNZPVLSMAIE-QVTSOHHYSA-N 532.549 4.896 30 40 KJEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1 6878314 MQYVEWQCSHKLNB-UHFFFAOYSA-N 570.766 4.682 30 40 KJEB C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCC[C@@H]1C(O)(c1ccccc1)c1ccccc1 82051414 LQHLZZKYYXMPRY-ZQYIBUKRSA-N 501.667 4.914 30 40 KJEB biogenic O=C(Cn1cc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)c2ccccc21)N1CCOCC1 97960164 MJEUQPXXEKQEFI-ACQOKJFWSA-N 526.618 4.897 30 40 KJEB O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1 101317572 CXVNVCWBYNNMOC-IEHNHDSGSA-N 527.067 4.763 30 40 KJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]n(-c4ccccc4)c(=O)c2[C@H]3c2ccc(C(=O)O)cc2)cc1OC 102051299 JQJHGRIMAFUKRH-FNZWTVRRSA-N 537.572 4.839 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C 107816123 PPNMUAAFOCNTKB-JOCHJYFZSA-N 559.048 4.892 30 40 KJEB N#CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2cccnc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12 253488134 XUPCNGKJFFMIDV-GGVMLGSCSA-N 552.590 4.966 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccc(C#N)cc3)c(=O)n2[C@H]1c1ccccc1Cl 408824421 HODPLEQMTBTUDY-FUFNRSNVSA-N 570.070 4.902 30 40 KJEB 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(OCC)c1 408941274 CPCYIUJXWZCPPQ-KOMPRGEESA-N 789.580 4.698 30 40 KJEB 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 409039668 RUOHGOIPYIXJHJ-QPJBPQEWSA-N 627.557 4.921 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1 409072179 MGVLGVDJDAOVFY-HZHRSRAPSA-N 567.019 4.820 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)OC(C)C 409321642 ITFXGHXWUQFDCW-UHFFFAOYSA-N 500.393 4.714 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1O[C@@H](C)C(=O)OCC 409321712 HENLKFIFKSDZPI-AWEZNQCLSA-N 550.837 4.986 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)OC)c(Br)c1 409332051 FTXKTNIJOVKMAZ-ZDUSSCGKSA-N 551.235 4.697 30 40 KJEB C#CCOc1c(I)cc(/C=C2\SC(=S)N(c3cccc(F)c3)C2=O)cc1OC 409343529 HPDJELYOMFULOB-YVLHZVERSA-N 525.364 4.857 30 40 KJEB O=C(CSc1ncc(-c2ccc(Cl)cc2)n1Cc1ccco1)N=C1C=CC(=[S@](=O)(O)N2CCCC2)C=C1 409416015 GALAERPMEGVYFO-UHFFFAOYSA-N 557.097 4.971 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)OC(C)C)c(OC)c1 1531310260 WYIAZQCXQKJPQB-UVHCEKQDSA-N 560.445 4.902 30 40 KJEB O=C1C(OC(=O)c2ccccc2)=C(OC(=O)c2ccccc2)C(=O)C(OC(=O)c2ccccc2)=C1OC(=O)c1ccccc1 1592717 PCIDLICVSLTLTR-UHFFFAOYSA-N 588.524 4.989 30 40 KJEB Cc1ccc(C)c(Nc2nc(N/N=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)nc(N3CCOCC3)n2)c1 6244722 IVENZYUDLJOXGL-JVWAILMASA-N 514.546 4.683 30 40 KJEB C=CCN1C(=O)/C(=C/c2ccc(OCCCC)c(OC)c2)S/C1=N/S(=O)(=O)c1ccc(F)cc1 8834105 FBESRXCAOQYEIH-SGXAETBLSA-N 504.605 4.860 30 40 KJEB NS(=O)(=O)c1ccc(N/N=C/c2cc(Br)c(OCc3ccccc3)c(Br)c2)cc1 97980686 YZKYBXSKSVHVHD-WYMPLXKRSA-N 539.249 4.884 30 40 KJEB C=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 101277631 OKUSCSNYTYFBFS-JEFHYQBXSA-N 574.611 4.531 30 40 KJEB COc1cc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC 102493460 PPBOBRDKZMLARP-ZORLYMSLSA-N 616.711 4.744 30 40 KJEB O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3[C@@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 229598383 PDKSISDXLDTXHJ-RSYZFUPGSA-N 553.958 4.626 30 40 KJEB O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]3[C@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 253487748 PJQYFMYJOVQWMR-XDZVQPMWSA-N 553.958 4.626 30 40 KJEB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]3C=C(C(=O)c4ccccc4)C=CN23)cc1Br 253488165 YOFZTKJFGWYBFW-ZJHRHMSFSA-N 583.438 4.836 30 40 KJEB CCOc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 408753915 CKVADHIERMSPEF-HAHDFKILSA-N 539.591 4.961 30 40 KJEB CCOc1cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccc(Br)cc1 408946276 IMEZCQKAUYOGQX-PJEGCRLUSA-N 697.583 4.947 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCc2ccc3c(c2)OCO3)c(Cl)c1 408947599 JJMNFXNWMYULCP-LFYAHHGPSA-N 687.533 4.822 30 40 KJEB COc1cc(C=Nn2c(-c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 409123250 BAWOMKHYWOTCBE-UHFFFAOYSA-N 565.498 4.990 30 40 KJEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)O)c(Br)c2)C1=O 409169353 XTIPGGIGZXDKLY-FRKPEAEDSA-N 552.200 4.783 30 40 KJEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCc1ccc(C(=O)O)cc1 409285263 WBIUGKDLYKSQKN-UHFFFAOYSA-N 581.379 4.934 30 40 KJEB COC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c1Cl 409297910 MYAYOERAWIRAQZ-JTQLQIEISA-N 587.652 4.714 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1O[C@@H](C)C(=O)O 409299997 WOJZRWBZSIKHIH-JTQLQIEISA-N 557.626 4.871 30 40 KJEB CCOC(=O)COc1c(OC)cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 409313336 BOLLCUHVESKODF-HNNXBMFYSA-N 546.418 4.514 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 409342234 APYUTECQFFOQDA-UHFFFAOYSA-N 509.941 4.797 30 40 KJEB Cc1cc2cc(C)c3nnc(SCC(=O)N=C4C=CC(=[S@](=O)(O)N5CCCC[C@H]5C)C=C4)n3c2cc1C 409415959 IKZOHJUNECYPGW-HXUWFJFHSA-N 537.711 4.713 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n(CC(=O)N2CCOCC2)c2ccccc12 1531263040 DGAICUQYJDWNQI-OCSSWDANSA-N 564.484 4.506 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@@H](C)C(=O)OC)cc1Br 1531337334 YNAVGPQYUOMUQU-UQJRAWQTSA-N 581.261 4.705 30 40 KJEB CCOC(=O)COc1c(Br)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 1531385316 VYCGKWLVJFMYKK-MZJWZYIUSA-N 551.353 4.558 30 40 KJEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)OC(C)C 1531385462 XKPHJFMTUOIYLH-MUFRIFMGSA-N 530.537 4.583 30 40 KJEB COc1ccc(CCC(=O)N[C@]2(C(F)(F)F)C(=O)N(Cc3ccccc3OC)C3=C2C(=O)CC(C)(C)C3)cc1 2422900 AHAWZVSNIMPFKL-NDEPHWFRSA-N 544.570 4.739 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 34895688 WYAFAQAKJSSKFD-MRXNPFEDSA-N 500.024 4.656 30 40 KJEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 97952414 NYAGQZNOGMQMBJ-NDEPHWFRSA-N 542.632 4.891 30 40 KJEB CCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(OC)cc3)N(Cc3ccc4c(c3)OCO4)C2=O)cc1 97960273 DLDASJQDBNKAKV-DXWCKFLSSA-N 533.606 4.983 30 40 KJEB COc1ccc([C@H]2N(/C(CN3CCCCC3)=N\S(=O)(=O)c3ccc(C)cc3)CCN2S(=O)(=O)c2ccc(C)cc2)cc1 97961125 CXZBBNMIQKMSKF-LWSPANAXSA-N 610.802 4.590 30 40 KJEB C=C[C@]1(C)C[C@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@H](C)[C@H]1O 242548453 LLYYNOVSVPBRGV-ZLNJRVBDSA-N 564.833 4.504 30 40 KJEB biogenic,in-vitro COc1cc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc(Cl)c1OCc1ccccc1C#N 408566052 MRTZVOHXNBQEHE-OCAOGGMISA-N 544.995 4.854 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(-c5ccc(OC)cc5[N+](=O)[O-])o4)c(=O)n32)cc1 408844287 BVKIFVLZGQXPBP-YNMQQHPQSA-N 601.637 4.540 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCc2ccccc2F)c(OCC)c1 408951661 NGXPBCZUWNDHOY-OCAWQVEHSA-N 671.122 4.977 30 40 KJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCc1cccc(C(=O)O)c1 409276390 QMCYRDPWZCIEMT-UHFFFAOYSA-N 552.381 4.644 30 40 KJEB CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(=O)O 409286190 VYQPKMWPULCUOY-UHFFFAOYSA-N 567.234 4.789 30 40 KJEB COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Br)c1O[C@H](C)C(=O)O 409307371 SOAPXQVKIADDAE-GFCCVEGCSA-N 581.261 4.962 30 40 KJEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(N)=O 409319219 CDKUXNOAOZRWDR-UHFFFAOYSA-N 547.837 4.615 30 40 KJEB CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O 409320258 AMGMYPWIECJIKR-KGLIPLIRSA-N 561.389 4.714 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(OCC(N)=O)cc2)c1C 409334887 NMMVBNZCNHKFSP-INIZCTEOSA-N 550.457 4.826 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(I)cc2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409354889 AHDFILUNEVFSRC-MRXNPFEDSA-N 561.449 4.599 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409355893 FNTQEAMEBGRYGR-MRXNPFEDSA-N 528.034 4.516 30 40 KJEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCc1cccc(F)c1 409356271 GIMIAQUWAMXODP-UHFFFAOYSA-N 559.335 4.706 30 40 KJEB CCOc1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC#N 1531303431 URNFLHVYJXYABX-WOLHVBPDSA-N 528.363 4.764 30 40 KJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(O)c(OC)c1 2074202 CVQSDWJNGPHWCO-WINIVTDRSA-N 507.583 4.733 30 40 KJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2cccnc2)cc1 9436568 WKLPZHLXWIXGSP-HXUWFJFHSA-N 507.568 4.595 30 40 KJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(Br)cc2)cc1 16732577 RVRSGNHVBKFAJW-QHCPKHFHSA-N 513.432 4.934 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)nc1C 97946753 DJJSKNLELQBTGB-ABSORMQESA-N 534.590 4.828 30 40 KJEB CCOC(=O)c1ccc(/N=C2/S[C@@H](CC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])C(=O)N2Cc2ccc(OC)cc2)cc1 97981951 DMUYNAWMZCFCIQ-FEIADIGBSA-N 592.630 4.949 30 40 KJEB Fc1ccccc1COc1ccc(Br)cc1/C=N/Nc1nc(N2CCCC2)nc(N2CCCC2)n1 100410524 AAQNHDVURVCRJY-LQKURTRISA-N 540.441 4.999 30 40 KJEB CCCCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCN(Cc3ccccc3)CC2)SC1=S 100912980 YNDZWEBLWTUDOU-BWAHOGKJSA-N 549.766 4.669 30 40 KJEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl 101316083 AMXWQOKMCOAXLK-LHUFXSHWSA-N 534.284 4.600 30 40 KJEB Cc1nn(-c2ccc(Cl)cc2)c(Cl)c1/C=N/c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 102957311 HZNZAILIVUWXLO-DHRITJCHSA-N 513.834 4.912 30 40 KJEB CSCC[C@@H](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 118918816 HDTPISZMYXBJDM-XGAXISHBSA-N 519.704 4.533 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C2=C(N=3)c3ccccc3CC2)cc1 197694950 LMKIJJRQNCUYNW-UNDLXJOSSA-N 536.653 4.901 30 40 KJEB CCCCCCCCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OC 408538488 NTRKGZGAVJNFRL-XLNRJJMWSA-N 508.571 4.888 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc(OC)c1OCc1ccc(Br)cc1 408902869 MPAJMFJLEAQHBH-DEDYPNTBSA-N 527.440 4.578 30 40 KJEB CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(=O)O 409280233 AXQAIWSBYVOJLR-UHFFFAOYSA-N 614.234 4.631 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409342568 GPOWVXARSWGVSN-QFIPXVFZSA-N 514.051 4.984 30 40 KJEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)cc1O[C@@H](C)C(=O)O 409401563 DGWFGTSRXSQMKQ-HNNXBMFYSA-N 522.355 4.569 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(=O)O)c(OCC)c1 1531347545 MIJHBXJMNUFVIM-OPEKNORGSA-N 522.783 4.509 30 40 KJEB CCOC(=O)COc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 1531385584 ONIBVEVQXGSMMQ-MZJWZYIUSA-N 551.353 4.558 30 40 KJEB CCOC(=O)c1sc(N)c(C#N)c1COC(=O)/C=C/c1c(C)nn(Cc2ccc(Cl)cc2)c1Cl 3433035 FWRKPAHOVOSVQT-CMDGGOBGSA-N 519.410 4.995 30 40 KJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccccc2)cc1 9007994 PQQIVPZEWSXUNC-NRFANRHFSA-N 504.564 4.976 30 40 KJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@H]3c3ccc(F)cc3)sc2c1 9471330 AWDBDIJOHAHVQG-HSZRJFAPSA-N 518.522 4.998 30 40 KJEB COc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(OC)c1OC 97939618 VIKNSJMYTVRLNG-QKSGUBBWSA-N 539.650 4.858 30 40 KJEB C=CCn1c(SCC2=C(C(=O)OCC)[C@H](c3ccco3)NC(=O)N2)nc2sc(-c3ccccc3)cc2c1=O 102220320 NTBVHRWBWXUDHS-QFIPXVFZSA-N 548.646 4.867 30 40 KJEB O=C(C1=C[C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 103512609 DQQVYCFENVLXHV-FXSWLTOZSA-N 526.951 4.857 30 40 KJEB CC[C@H](C)[C@H](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 118918808 DLEAMLICSMSRRZ-NPYFFCMUSA-N 501.664 4.826 30 40 KJEB C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OCC)cc2)cc1Br 408568103 HREXBWPKUYQLAI-NRFANRHFSA-N 517.405 4.859 30 40 KJEB O=C1NC(=Nc2cccc(Cl)c2)S/C1=C/c1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 408749657 RVZIEJDDJZJZGD-UDWIEESQSA-N 515.956 4.908 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccccc4C#N)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 408836759 VFMWCQXGRCEMES-UNDLXJOSSA-N 579.678 4.648 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c2)C(=O)NC1=S 408902080 FJMOOIKEWNCZAD-CXUHLZMHSA-N 521.820 4.503 30 40 KJEB C#CCOc1c(I)cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)cc1OCC 409051346 CKUOCCLZFHEHMJ-HKWRFOASSA-N 549.386 4.817 30 40 KJEB C=CCOc1c(Br)cc(/C=C2\SC(NC(=O)CC)=C(C(=O)OCC)C2=O)cc1Br 409084619 MMAOHSMPDKOVOQ-UVTDQMKNSA-N 545.249 4.734 30 40 KJEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccc(OC)c(OC)c5)nc4c32)cc1 2420653 XYVYYBSNCXUVRR-QHCPKHFHSA-N 512.566 4.985 30 40 KJEB COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc(OC)c1OC 9354101 HDXMEFUHWSKPFD-CLYVBNDRSA-N 529.589 4.857 30 40 KJEB O=c1[nH]c(=O)n(-c2ccc(Cl)cc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccccc1F)N2 19848729 PVUHDCPFXSWKIP-UHFFFAOYSA-N 506.765 4.511 30 40 KJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1 102868158 GJPBVECPFVQMLZ-NKHPTUSLSA-N 501.583 4.507 30 40 KJEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cccc1OC 408916025 TWOTXUKDECHFPL-FHJMOKKUSA-N 596.705 4.908 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc(Br)cc2)cc1 408952988 OKTOVYGNVCMJIC-QPFMNXPFSA-N 653.530 4.549 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 408979765 CURQHLACWSELST-LRUGRNCASA-N 660.546 4.618 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OCC 409040142 HKNQUUQVTFEVNY-ABBNRAPFSA-N 595.117 4.650 30 40 KJEB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)ccc1OCc1ccccc1C#N 409204636 CDHNHCLSXIIJRD-ZMFRSBBQSA-N 557.584 4.592 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)Nc2ccc(F)cc2)c1 409277519 ASAYIGGHGZGZAW-UHFFFAOYSA-N 509.335 4.506 30 40 KJEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cn(CC(N)=O)c3ccccc23)cc1C(C)C 409278521 DKZDPFNNFDKMML-UHFFFAOYSA-N 507.594 4.826 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409342688 HDQVKRNUHMCPFA-INIZCTEOSA-N 500.024 4.738 30 40 KJEB C=CCc1cc(/C=N/n2c(CCCC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(=O)N1CCOCC1 1531319388 OZAHUKWGCCDVPC-BIZUNTBRSA-N 611.537 4.749 30 40 KJEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cc(I)c(O)c(I)c1 1531383172 CHSQIYGPXWSXOH-WYMPLXKRSA-N 593.162 4.861 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 1531384953 PIQDVWDEQYTCPR-SSVJFZKPSA-N 520.929 4.838 30 40 KJEB COc1cc(/C=C/C(=O)N(CCC#N)c2ccccc2F)cc(S(=O)(=O)N2CCc3ccccc32)c1OC 3287392 KNDPUIKTTGKWGN-OUKQBFOZSA-N 535.597 4.554 30 40 KJEB COC(=O)c1ccc(N2C(=O)C[C@@H](S/C(=N\c3ccc(Cl)cc3)NCc3ccccc3)C2=O)cc1 8425823 NGIOKXMHOZFYMR-JOCHJYFZSA-N 507.999 4.969 30 40 KJEB COc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)ccc1OCc1ccc(C)cc1 9678844 JMHMWHSTUBEWQF-SWOYFSSUSA-N 502.596 4.533 30 40 KJEB Cc1cccc(Oc2ccc(Cl)cc2N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 101308348 ULAVFVMUMQHLNH-NLLVJYGGSA-N 580.128 4.957 30 40 KJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OC 102509315 AEYWMXMQOACDFC-SBXHHDGASA-N 509.990 4.846 30 40 KJEB N#Cc1ccc(OCC(=O)Nc2ccc(OC(F)(F)C(F)F)c(NC(=O)COc3ccc(C#N)cc3)c2)cc1 102761745 HPVVLAYKHZMYSO-UHFFFAOYSA-N 542.445 4.702 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1OC 105516331 JLSBHFGNNLJEPD-MRWVFDTMSA-N 609.704 4.656 30 40 KJEB C=CCn1c(SCC(=O)Nc2nnc(-c3ccccc3)s2)nnc1-c1cc(Br)ccc1O 408530377 KSAUUJFBCNKRGQ-UHFFFAOYSA-N 529.445 4.849 30 40 KJEB CCN1C(=O)/C(=C/c2ccccc2I)SC1=Nc1ccc(N2CCOCC2)cc1 408553462 ZGDLZZSQRVRABT-OIBHPTRJSA-N 519.408 4.752 30 40 KJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(I)c(OC)c(I)c1 408793120 DBROGSUWDVOGNL-QGZVFWFLSA-N 613.189 4.646 30 40 KJEB CCOc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc(Br)c1OCC#N 408844622 CQNGKYWDBNGLHZ-XYOKQWHBSA-N 555.237 4.888 30 40 KJEB CCOC(=O)c1ccc(COc2c(/C=N\N[C@@H](O)COc3ccc([C@@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)cc(I)cc2OC)cc1 408944635 GWJJFUDRDNBSJB-RHJSPPDHSA-N 802.619 4.576 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1 409279176 GDRYVXDPTWISDQ-UHFFFAOYSA-N 538.314 4.745 30 40 KJEB C#CCOc1cc(Br)c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409281354 LHEHINTXISLGKE-UHFFFAOYSA-N 533.220 4.948 30 40 KJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1O 409294681 CEKNVLFGZGXHQR-UHFFFAOYSA-N 510.142 4.541 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1cccc(OCc3cccnc3)c1)C2=O 524729422 SURKYUKYXUPNET-NFSFGRBVSA-N 575.017 4.812 30 40 KJEB biogenic CCOc1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(N)=O 1531342909 OSDAURNPIAKOIG-OZHCYYCFSA-N 580.277 4.580 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1sccc1C 8416380 GFGCRTCHBOHLIZ-ZFJSRUIDSA-N 509.624 4.779 30 40 KJEB 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 12873421 MGUKUVBOOIPRDW-JAFLIFRISA-N 510.675 4.843 30 40 KJEB biogenic CCCC[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 70692298 QUDYJUDXMKCRBJ-JWPOPTPKSA-N 571.759 4.791 30 40 KJEB CCN1C(=O)/C(=C/c2cccc(I)c2F)S/C1=N/S(=O)(=O)c1ccc(Br)cc1 100974135 LXROCQNPVPTRFE-AAFZZKJISA-N 595.253 4.874 30 40 KJEB CCCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(C)C)c1 102647816 WNZYLEOHGMPFEH-MNEKTFPPSA-N 506.643 4.952 30 40 KJEB COc1ccc(CCNC(=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 118919117 PXWJXRKZSOAIFC-FAYGLSSFSA-N 579.734 4.509 30 40 KJEB C/N=C1/S/C(=C/c2cc(I)c(OCc3cccc(C)c3)c(OC)c2)C(=O)N1C 408929731 NDXXHPOWGLVKRO-NWJIYFRJSA-N 508.381 4.719 30 40 KJEB C#CCOc1c(Br)cc(Br)cc1/C=C1\C(=O)NC(=O)N(Cc2ccc(OCCC)c(OC)c2)C1=O 409135457 RCLOJDQYOFBBRT-LDADJPATSA-N 606.267 4.683 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(=O)N2CCOCC2)c(OC)c1 1531231339 CJTPVOJJCWIFNA-ZJIVOUCISA-N 636.341 4.563 30 40 KJEB O=C(OC1=C(C(=O)c2ccccc2)N(C(=O)c2ccccc2)S(=O)(=O)c2ccccc21)c1ccccc1 1405776 RIDUWEINVXHEDV-UHFFFAOYSA-N 509.539 4.940 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 6196415 VGLQJZAAWGCOGX-QFIPXVFZSA-N 510.388 4.713 30 40 KJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(C(=O)OC)cc1 9507115 GHBJYAOSNOQATM-HHHXNRCGSA-N 529.589 4.975 30 40 KJEB CCC[C@@H](C)N1C(=O)[C@@H](CC(=O)Nc2ccccc2F)S/C1=N\c1c(C)n(C)n(-c2ccccc2)c1=O 13134629 BKZWERMYSXCICS-JQVLARKSSA-N 523.634 4.772 30 40 KJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2O)[C@H]1c1ccc(C)cc1 20309074 FMEUWCJSOPYZKU-JOCHJYFZSA-N 501.421 4.773 30 40 KJEB Cc1cc(C(=O)/C(C#N)=N/Nc2cccc(S(=O)(=O)Nc3ccccc3C(=O)O)c2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 29503261 ZJAGFIYRWNHTHG-ZONNCAFXSA-N 651.705 4.565 30 40 KJEB CCOc1cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc(Br)c1OCC#N 59136307 ZGJZSUGRTPVZTO-UKTHLTGXSA-N 504.337 4.561 30 40 KJEB CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1 97952421 PWYXHCCZYPWNHT-VWLOTQADSA-N 501.583 4.620 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@H]2c2cccc(OC)c2OC)nc1C 97956805 VQOWVJWGHHFDQV-JOCHJYFZSA-N 564.616 4.911 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2cccc(OC)c2OC)nc1C 97956829 YLDIZCRLFMYDJB-QFIPXVFZSA-N 564.616 4.911 30 40 KJEB COc1cc([N+](=O)[O-])ccc1N/N=C1/C(=O)N(c2nc(-c3ccc(Br)cc3)cs2)N=C1C 100527800 GDTKTKZJMNFBIX-HKOYGPOVSA-N 515.349 4.680 30 40 KJEB O=C1C(Nc2ccc(OC(=O)c3ccccc3[N+](=O)[O-])cc2)=C(n2nnc3ccccc32)C(=O)c2ccccc21 100573474 OSUQOGPKXGAILS-UHFFFAOYSA-N 531.484 4.919 30 40 KJEB CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)ccc1OCc1ccccc1 102891103 NOJATTSPKCYOOO-TXTDGAROSA-N 545.588 4.504 30 40 KJEB C[C@@H](CN(C)C)Oc1ccccc1NC1=C(Cl)C(=O)C(Nc2ccccc2O[C@H](C)CN(C)C)=C(Cl)C1=O 104354783 PPHONBLULYWVTO-HDICACEKSA-N 561.510 4.921 30 40 KJEB C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 223396151 BYMQPUYGEFNJNM-GDLZYMKVSA-N 566.123 4.786 30 40 KJEB COC(=O)c1cccc(NS(=O)(=O)c2cccc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)c2)c1 226794910 JEHNVEGYUJNGDV-HNNXBMFYSA-N 509.609 4.584 30 40 KJEB C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC 255260983 QJJXYPPXXYFBGM-ONLNQCGCSA-N 804.031 4.639 30 40 KJEB in-vitro COC(=O)C1=C(C)N/C(=C/c2ccc(CN(Cc3ccc(Cl)cc3)S(=O)(=O)c3ccc(C)cc3)o2)C1=O 408867815 MBVWYUFRDSGUBE-ZVHZXABRSA-N 541.025 4.593 30 40 KJEB C=CCOc1ccc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1I 408928599 DJZIENQLTOJYOS-GZTJUZNOSA-N 539.167 4.711 30 40 KJEB C=CCOc1c(I)cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc1I 409078550 IPKJIKBHDJZXBB-CDCQXCROSA-N 613.280 4.841 30 40 KJEB CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)ccc1OCc1ccccc1C#N 409099706 SXJAVFVOQKIGHU-DUCIMOQJSA-N 636.774 4.962 30 40 KJEB O=C(O)c1cccc(COc2c(Br)cc(C=Nn3c(O)nc4ccccc4c3=O)cc2Br)c1 409355275 BWBVWOQLTZDZNW-UHFFFAOYSA-N 573.197 4.787 30 40 KJEB CN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc(CN3CCCCC3)cc2)c2ccccc2S1(=O)=O 2395762 REBGDHIKXREMAL-UHFFFAOYSA-N 516.619 4.715 30 40 KJEB CCOC(=O)c1ccc(/N=C2/S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 3374422 UGQXZQPEHQZHBV-PLCULWRPSA-N 531.590 4.753 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@H]1c1ccc(CC)cc1 8416308 GJQREVVHBVTETC-NPAAKHOSSA-N 517.622 4.972 30 40 KJEB COc1cc(C(=O)/C=C/c2ccc(OCC(=O)Nc3ccccc3Cl)c(OC)c2)ccc1OCC(=O)O 97981646 YMFDWRWAXGQADI-JXMROGBWSA-N 525.941 4.734 30 40 KJEB O=P(O)(O)CC[C@@H](CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)P(=O)(O)O 100534563 AOWCCTUCSLSAJQ-BYPYZUCNSA-N 586.121 4.865 30 40 KJEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn(CCc4ccc(OC)c(OC)c4)c(=N)c32)cc1 101147642 PVLFAPSRVSFYIY-RUZDIDTESA-N 515.610 4.799 30 40 KJEB O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 101299458 LWMMXIGEGXYKKT-NBDGNYLESA-N 559.757 4.990 30 40 KJEB CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCOC)cc1OCC 102863959 LEWWNUKQKOGKFQ-BFLOGMOSSA-N 509.599 4.656 30 40 KJEB CC(=O)[C@H]1C(=O)c2c(cccc2[N+](=O)[O-])/C1=N\c1cc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1C 103614437 MXFFURTWYFTCHY-OETJPTMFSA-N 503.427 4.986 30 40 KJEB CCOC(=O)C[n+]1ccc(C(=O)CC2(O)C3(Cl)[C@@]4(Cl)C5(Cl)C(Cl)(Cl)C6(Cl)[C@]4(Cl)C2(Cl)[C@@]6(Cl)[C@@]53Cl)cc1 150394519 SZNASNVQPZOWPP-WIMUIYSESA-N 698.876 4.904 30 40 KJEB C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)cc1[N+](=O)[O-] 408829120 KOLQITBOJQWNSZ-SQWSFHKJSA-N 670.847 4.677 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(Br)c(OCC#N)c(OC)c4)c(=O)n32)cc1 408940290 CCGLKFMQOSKFTR-OXWVMCNISA-N 659.562 4.946 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Cl)ccc4OCc4ccccc4C#N)c(=O)n32)cc1OCC 408942781 LGANSADMFDDDJH-MSXCPPJZSA-N 630.122 4.920 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCc2ccc(F)cc2)c(OC)c1 408957892 ULJITKUXNOAHOJ-DEESYGRUSA-N 657.095 4.587 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Cl)c(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 408986809 NEWVTEJCGNSJRC-QPWQWLJXSA-N 616.095 4.509 30 40 KJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1 409141889 KMVFCRSYUKACOU-HXUWFJFHSA-N 532.362 4.640 30 40 KJEB Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)c3ccccc32)cc1 409178091 FAERMICSJZWWDN-GAGVSJRPSA-N 567.645 4.729 30 40 KJEB COc1ccc(N=C2S/C(=C\c3cccc(OC)c3O[C@@H](C)C(=O)O)C(=O)N2Cc2ccco2)cc1 409241811 VAYVZIJEXRTHFB-GMPWKEQNSA-N 508.552 4.953 30 40 KJEB CCOc1cc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc(I)c1OCC(=O)O 409242381 RNHFSCNOEQMTPS-VTNZUCANSA-N 582.416 4.786 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(=O)OC 409312741 MDLKYXXZEWOEMB-CYBMUJFWSA-N 506.784 4.760 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)c1ccc(Br)cc1 409346409 LOYUAXQKKAXDFH-UHFFFAOYSA-N 505.825 4.785 30 40 KJEB CC(C)CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)c1 9437166 AYZBXIVPRGCXJD-HHHXNRCGSA-N 531.609 4.748 30 40 KJEB Cc1cccc(N2CCN(c3nc4ccccc4nc3[C@H](C#N)C(=O)NCCc3ccccc3)CC2)c1C 9465230 SSQYZIDLFIPCGM-VWLOTQADSA-N 504.638 4.539 30 40 KJEB C#CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 98045922 NPJAVYXEVSMVJR-KJANZVAVSA-N 629.532 4.719 30 40 KJEB COC(=O)c1ccc([C@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 101212753 PKRKTNPKYXZVSU-IADCTJSHSA-N 563.647 4.820 30 40 KJEB Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(Br)c1 102169131 BMRSNHBXSHEJHH-CJJGVWJISA-N 571.512 4.936 30 40 KJEB C#CCOc1c(Br)cc(Cl)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(C)cc1)C(C(=O)OCC)=C(C)N=2 408826119 BPIFQNYFQCNGLX-VZIOXZNFSA-N 585.907 4.535 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccccc4OCc4ccc([N+](=O)[O-])cc4)c(=O)n32)cc1 408859472 XDYUMDCWDBOXEE-RAWKODRKSA-N 611.676 4.850 30 40 KJEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1cccc(OS(=O)(=O)c2ccccc2[N+](=O)[O-])c1 408879070 FEEQHXFLUHSYPO-UYRXBGFRSA-N 515.956 4.908 30 40 KJEB CCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3cccc(OCC#N)c3)c2=O)=N1 408928297 ZLAPVWLSLKDBSZ-HPFVHPJRSA-N 529.662 4.604 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(I)cc(OC)c4OCc4ccc(C#N)cc4)c(=O)n32)cc1OCC 408945842 ODXLRJKXQCDHTC-MSXMGWOJSA-N 751.599 4.879 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3OCc3ccc(C#N)cc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 409147422 XTDRFSCMVPMXTJ-XIHDXPBISA-N 614.079 4.631 30 40 KJEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)c(Cl)c3)C2=O)cc1OC 409259207 XZHUOVFBMFZHSP-VXLYETTFSA-N 612.829 4.649 30 40 KJEB COc1cc(/C=C2\SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCc1ccccc1C#N 409276121 YWGLZVRTPAPAGQ-MXAYSNPKSA-N 529.530 4.973 30 40 KJEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC 409295410 QSMGSUDJVMMATN-UHFFFAOYSA-N 509.198 4.910 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC(C)C)c(I)c1 409318673 WYNFTEDPXUVSFJ-UHFFFAOYSA-N 612.262 4.929 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(O[C@H](C)C(=O)OC)c(OCC)c1 409323812 QXOLXYFZENYSQA-CQSZACIVSA-N 642.288 4.937 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409362303 UTTCSBIPHSWTNA-XMMPIXPASA-N 535.670 4.887 30 40 KJEB Cc1ccc(S(=O)(=O)N(Cc2ccco2)C[C@H](O)CON=C2c3ccccc3-c3ccccc32)cc1 3647640 DFHJCXNMSZHHFS-NRFANRHFSA-N 502.592 4.589 30 40 KJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(C(C)(C)C)cc1 9046727 YFFCFAQYJQRHRE-QKJBWNOYSA-N 523.674 4.869 30 40 KJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C(O)(c5ccccc5)c5ccccc5)CC4)[C@H]3C[C@H]12 20113334 PYKVYGKLIKJSNV-IPVPECPMSA-N 500.683 4.812 30 40 KJEB biogenic CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(CC)CC)cc1OC 20329871 QSEIILIHYKGDDK-XHCCPWGMSA-N 522.642 4.728 30 40 KJEB Cc1csc([C@@H](C#N)C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2Cc2ccco2)n1 23989331 CUDZNVGBHCITPD-SFHVURJKSA-N 500.005 4.885 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@@H]2c2ccc(OC)cc2OC)nc1C 53306798 BIODJJMHYTVQSK-QFIPXVFZSA-N 552.605 4.745 30 40 KJEB COc1ccc(C(=O)O/N=C2\CCCc3cc(OC(=O)c4ccc(OC)c([N+](=O)[O-])c4)c(C)cc32)cc1[N+](=O)[O-] 100025421 ZTYHMKZHHOFWBJ-VFCFBJKWSA-N 549.492 4.945 30 40 KJEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc(Br)c1OCc1ccccc1 100181756 DLAWPEOAYPBPOL-RKFBCJLMSA-N 509.400 4.958 30 40 KJEB C=CCn1/c(=N/C(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)sc2cc(C(=O)OCC)ccc21 100874155 FKFXTCOJPWMBQG-DQSJHHFOSA-N 535.647 4.916 30 40 KJEB O=C(C[C@@H]1S/C(=N/S(=O)(=O)c2ccc(Cl)s2)N(c2ccccc2)C1=O)Nc1ccc(F)cc1 100975576 DHGGATZIPUAVOI-WDGPBFJASA-N 524.020 4.763 30 40 KJEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(O)c(OC)c2)c1 102694867 WOMSZRDLVHQVBU-ZHHPLPSFSA-N 502.548 4.954 30 40 KJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(CC)CC)cc1OCC 102894642 WYKTWFBKZDJOSL-TXTDGAROSA-N 552.668 4.799 30 40 KJEB CCOC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@H]1c1cccnc1 103011909 VAYXKSDLAIVAHM-ZRJLEYOISA-N 585.632 4.757 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1c2ccccc2cc2ccccc12 408958802 WUGPMJCZADGACW-JDLHPZNBSA-N 568.630 4.514 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2ccc(Br)c(Cl)c2)o1 408958844 XALYIEOLRHYENB-PKURCWAJSA-N 647.910 4.883 30 40 KJEB C#CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(CC)cc3)C(=S)N2CC(=O)OC)cc1Cl 409070884 NNYQOBCWLYRIBV-MOSHPQCFSA-N 503.407 4.715 30 40 KJEB COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Br)c1OS(=O)(=O)c1ccccc1 409090277 LXSFNPKJCAZDHP-PDGQHHTCSA-N 514.353 4.570 30 40 KJEB CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2cn(CC(=O)NCCOC)c3c(CC)cccc23)C1=O 409124026 JTMNNECYHMYCHF-JLPGSUDCSA-N 563.676 4.519 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(N)=O)c(Br)c1 409322533 KGIDIGQVKWOOSL-NSHDSACASA-N 615.120 4.944 30 40 KJEB C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cccc(C(=O)OCCC)c1 409356453 GUQGALPBDGYBKI-UHFFFAOYSA-N 501.008 4.994 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(=O)OC)c(OCC)c1 1531296554 GYEWNQOVWTXCTF-RPPGKUMJSA-N 581.261 4.707 30 40 KJEB COc1ccc(-c2csc(N3N=C(c4ccc([N+](=O)[O-])cc4)/C(=N\Nc4cccc(OC)c4)C3=O)n2)cc1 8397584 JKOZTWPTIVLHFG-RMLRFSFXSA-N 528.550 4.955 30 40 KJEB CC1(C)Cc2c(sc(NC(=O)[C@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)c2C#N)C(C)(C)N1 8817599 XAUQSGTVYKNGER-QFIPXVFZSA-N 512.635 4.625 30 40 KJEB CCCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 8827806 PPXJDPPBTKDZBS-NRFANRHFSA-N 522.579 4.818 30 40 KJEB C/C(=N\Nc1ncc(C(F)(F)F)cc1Cl)C1=NO[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12 12350347 FIOUDEJZGDTXFP-WCDDJQIGSA-N 519.789 4.505 30 40 KJEB C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccccn3)cs2)c1 13146247 OXRLIMGXWAPPDB-UHFFFAOYSA-N 506.609 4.847 30 40 KJEB COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccccc2Br)cc1 25388531 JBTDFIRTYXBQSM-LPYMAVHISA-N 505.350 4.613 30 40 KJEB CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1cccnc1 100151398 XIPFZPFUHVEWEL-STXQHDJLSA-N 567.642 4.617 30 40 KJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(CC)CC)cc1OC 102856652 TXAPBRSRXYSXGP-JLPDLQRYSA-N 522.642 4.571 30 40 KJEB CC(C)C[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)c1ccccc1)B1OB([C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c2cnccn2)c2ccccc2)OB([C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c2cnccn2)c2ccccc2)O1 169747694 YADHAEMWMFHMNJ-QOPRFGGMSA-N 1056.610 4.609 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OC)c1OCc1ccc(C(=O)O)cc1 408788376 FAOAJHROBYNVHL-MFKUBSTISA-N 540.572 4.984 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(C#N)cc4)cc3)c(=O)n2[C@H]1c1ccc(OCC)cc1 408834856 XCQBQKRGDZXKFN-JLKMOJGBSA-N 579.678 4.648 30 40 KJEB COc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc(Br)c1OCC#N 408986989 UGSBLQCJSRWJKQ-FCYPAOMHSA-N 615.509 4.547 30 40 KJEB C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(Br)c1OCC(=O)OCC 408994738 ZZDKOXDZGUOGAP-ZDLGFXPLSA-N 561.816 4.748 30 40 KJEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc(OCC)c1O 408997120 RHLZCULHVLYVRS-SVXDAGRPSA-N 626.731 4.786 30 40 KJEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(Br)ccc2OCC(=O)OC)C1=O 409000066 DOBOKMAURSWNGD-PDGQHHTCSA-N 518.385 4.545 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)n(Cc4ccccc4C#N)c4ccccc34)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409049260 YOWHXOWJAQJQHI-ONUQRGFXSA-N 704.805 4.932 30 40 KJEB COC(=O)[C@@H](C)Oc1c(Br)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409274296 CNTRUJCZTJMCBL-GFCCVEGCSA-N 596.232 4.776 30 40 KJEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Br)c1OC 409277858 BIOLUZAHANXWPU-UHFFFAOYSA-N 509.198 4.773 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)OCC)c(OC)c1 409318473 VWBKZYBFCIIYAL-UHFFFAOYSA-N 550.837 4.988 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC(=O)OC(C)C 409324886 VNBFIKNXRZCQDR-UHFFFAOYSA-N 530.419 4.723 30 40 KJEB COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@@H](c2cc(OC)c4c(c2)OCO4)CC(=O)O3)C1=O 524730439 JCCYNMUJOYSSAN-ATDNGYSZSA-N 532.501 4.507 30 40 KJEB biogenic CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC)c(I)c1 1531255775 OLEMWFXCEXQRNV-FSJBWODESA-N 540.199 4.997 30 40 KJEB Cc1cc(/C=N/c2c(C)n(-c3ccccc3)n(C)c2=O)c(O)c(/C=N/c2c(C)n(-c3ccccc3)n(C)c2=O)c1 2289218 SLLQPLLZSKJZTM-XYHIKERESA-N 534.620 4.797 30 40 KJEB O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 9165697 NXADPDOIJIXCOX-KEVKATSASA-N 508.961 4.718 30 40 KJEB COc1ccc([C@H](CN2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(C)cc2)N2CCOCC2)cc1 27994357 AVMAOUDDGQAHMO-XCZPVHLTSA-N 512.606 4.655 30 40 KJEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c2C#N)C1 59331666 QAJOZQPZRYSLBK-MRXNPFEDSA-N 527.672 4.642 30 40 KJEB COC(=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)c1ccccc1 85907134 PTNIEZIDVYVAQH-DZMMZSJDSA-N 550.696 4.672 30 40 KJEB COc1ccc(OC)c(NC(=O)C[C@H]2S/C(=N\c3cccc(S(=O)(=O)N(C)C)c3)N([C@@H](C)CCC(C)C)C2=O)c1 97981976 DBZQEMUPSJVFCJ-FYKGMKJXSA-N 590.768 4.739 30 40 KJEB C#CCOc1c(I)cc(/C=C2/SC(=S)N(c3ccccc3OC)C2=O)cc1OC 100341541 LSJABRSUZKERIF-LDADJPATSA-N 537.400 4.726 30 40 KJEB C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@]1(O)[C@@H](C)C(=O)O[C@H]21 100504672 JGHHBSWUDDWFLZ-ZWZRIOFDSA-N 634.763 4.813 30 40 KJEB O=C(Oc1cccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)c1)c1cccc([N+](=O)[O-])c1 100843438 NMWSWCGHMSLTAR-UHFFFAOYSA-N 531.484 4.919 30 40 KJEB O=C(C1=C[C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1 101064541 UNYRSYNWGCAYEB-ASDGIDEWSA-N 598.409 4.735 30 40 KJEB C#CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1OC 409066497 AWYXPOURNYGJSY-UHFFFAOYSA-N 505.611 4.868 30 40 KJEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3cccc([N+](=O)[O-])c3)c(Cl)c2)C1=O 409082182 POPUDQMSMHCLOT-UNOMPAQXSA-N 516.959 4.785 30 40 KJEB Cc1ccc(NC(=O)COC(=O)c2ccc(/C=N\Nc3nc(=Nc4ccccc4)nc(N4CCCCC4)[nH]3)cc2)cc1 409198355 DNUSYLXAYSXDEH-RGXNXFOYSA-N 564.650 4.577 30 40 KJEB CCOC(=O)COc1c(OCC)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409308496 YQCOSWYUGOFXHD-UHFFFAOYSA-N 556.531 4.941 30 40 KJEB C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@H](CC(C)C)NC(=O)c1ccccc1Cl 409361749 QTJYPZWMGAEKEK-KRWDZBQOSA-N 505.069 4.822 30 40 KJEB CCCN1C(=O)/C(=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)SC1=Nc1ccccc1 409385038 GSMPNZXUIZIWFD-MTTLQMSQSA-N 544.471 4.701 30 40 KJEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Br)c1OCc1ccc(C(=O)O)cc1 409404520 DOIFCMYFGMCJLC-STEAMIEHSA-N 604.251 4.638 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 409405569 OMASPZYAHFINMI-MRXNPFEDSA-N 565.380 4.947 30 40 KJEB Cc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(OCC(=O)N2CCOCC2)cc1 1531163134 NONMVOIYRFZYSB-OHUYPAJKSA-N 620.548 4.984 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C([C@H](CC(=O)N[C@H](CCS(C)(=O)=O)c3nc(C)no3)c3ccc(SC)cc3)=C(O)C[C@@H]1C)C2=O 1547212445 ZSBIZWMAEHUGIG-PIVNYVQLSA-N 734.249 4.972 30 40 KJEB O=C(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)c1cccc(S(=O)(=O)NCc2ccccc2)c1 3180124 LCIHCKTVLXGEMH-ZXPTYKNPSA-N 561.461 4.772 30 40 KJEB O=C(/C=C1\SC(=O)NC1=O)COc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccccc4)=NN23)cc1 28629153 DNXJSXGHWLFZMQ-WIMLVZKNSA-N 511.559 4.744 30 40 KJEB CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 32502629 FHLAMJWKRDNAAB-CRBNOVAWSA-N 511.713 4.547 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc([N+](=O)[O-])cc4)[C@@H]3c3cccs3)c2c1 35165380 DOHYMWBFFYRWHQ-QHCPKHFHSA-N 503.536 4.967 30 40 KJEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1cccc(Cl)c1Cl 36037554 POHCCALWEPZEKA-BKTGTZMESA-N 506.407 4.989 30 40 KJEB CCOc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Br)NC2=O)cc(I)c1OCC(=O)O 408748399 CWZIXILLUNMKNC-FRKPEAEDSA-N 648.229 4.716 30 40 KJEB COC(=O)C1=C(C)N(c2ccccc2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccc(Cl)c(Cl)c3)o2)C1=O 408842535 QAGMOZYLNBVIJR-LPYMAVHISA-N 554.386 4.719 30 40 KJEB COC(=O)C1=C(C)N(c2ccc(Br)cc2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3cccc(Cl)c3)o2)C1=O 408868163 NREPYYZQYZEHLG-LPYMAVHISA-N 598.837 4.828 30 40 KJEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cc(I)c(OCc2ccccc2)c(I)c1 409082786 NGOVRXFHFLSLRM-HMWGVWPGSA-N 650.254 4.862 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O 409315730 WQFXTGYSGSZCGB-LLVKDONJSA-N 582.205 4.516 30 40 KJEB C#CCOc1c(Br)cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409324801 VNBISLAWDBZCMM-UHFFFAOYSA-N 548.191 4.676 30 40 KJEB C#CCOc1c(Br)cc(/C=C2/SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OC 409342122 BQOKGGNXILEHRU-LICLKQGHSA-N 505.371 4.784 30 40 KJEB C#CCOc1c(/C=N/n2c(CCCC)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-] 1531242545 OEXVGMXVYZNZMC-DHRITJCHSA-N 517.767 4.957 30 40 KJEB COc1cc(-c2cs/c(=N/C3CCCCC3)n2/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc(OC)c1OC 3272816 HRDDUNKSCSYATL-JNLNFTRDSA-N 540.598 4.995 30 40 KJEB O=[N+]([O-])c1ccc(Nc2nc(N/N=C\c3cc(Br)c(O)cc3O)nc(N3CCCCCC3)n2)cc1 8872905 NKRSESCSFFMPFY-CFRMEGHHSA-N 543.382 4.524 30 40 KJEB COc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC 9350963 CPLMIRIKYYERRL-MUUNZHRXSA-N 530.621 4.731 30 40 KJEB CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C(Br)=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C 77284763 XPLMMPLHIXHNOX-SZOXAQLHSA-N 599.946 4.809 30 40 KJEB in-vitro C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)nc1C 97967045 MJNGPUDHQFPTMZ-QHCPKHFHSA-N 594.642 4.920 30 40 KJEB C[C@H](NC(=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)C(=O)O 98002543 JPRMXDQLEYNVJM-REOHCLBHSA-N 535.150 4.585 30 40 KJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4cccc(OC)c4o3)[C@@H]2c2ccc(N(C)C)cc2)nc1C 98047922 XEHPIUKQZARTCK-NRFANRHFSA-N 547.589 4.842 30 40 KJEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(CC)CC)c1 102516881 KWNMHVMYSONOAE-VDLDRNGKSA-N 506.643 4.952 30 40 KJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cc(Br)c(O)c(OC)c1 102648861 VGKYZPMJTIZSOG-SOIUSXPSSA-N 573.484 4.640 30 40 KJEB CCOc1c(I)cc(/C=N/N2C(=O)c3ccc4c5c(ccc(c35)C2=O)CC4)cc1OC 103754906 YMZWROQKVWOEAA-RPPGKUMJSA-N 526.330 4.580 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4sc(C)c(C)c4C#N)c3C)c(=O)n2[C@H]1c1ccccc1OC 103822843 BNYDCKMHGXEXFQ-XGLZOBASSA-N 586.739 4.764 30 40 KJEB C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(N=3)c3ccccc3CC2)c1 167534486 GPZBNEDSKHSYAV-RGFRMHDHSA-N 521.598 4.792 30 40 KJEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(I)c(O)c(OCC)c3)S2)cc1 408954659 UJDIDBRPOOTXRX-GZTJUZNOSA-N 510.353 4.686 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC(C)C)c(Cl)c1 409291389 CHNRZBWKNUWUMZ-UHFFFAOYSA-N 506.784 4.587 30 40 KJEB C=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)OC(C)C 409301166 BNGBZDHEYQVKGY-UHFFFAOYSA-N 542.430 4.671 30 40 KJEB COc1ccc([C@@H]2C=C3c4ccc(C)cc4OC(=O)[C@@H]3[C@H]3C(=O)N(c4sc5c(c4C#N)CCC5)C(=O)[C@@H]32)cc1 409335068 NTCMHYLKIQXTGR-JYIOINSGSA-N 536.609 4.947 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCCC)c2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409344012 IZQRCZGSELHIGC-LJQANCHMSA-N 521.643 4.561 30 40 KJEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1 409357657 BNIHFKIPZIPJJU-UHFFFAOYSA-N 500.621 4.944 30 40 KJEB C[C@@H](Oc1c(Cl)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-])C(=O)O 1531215946 DWBZRTPGFMPKMR-DSJWRSODSA-N 551.781 4.752 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc([N+](=O)[O-])c1OCC(=O)O 1531278262 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CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)c1 102558483 RDTJQVWLJUGXQQ-ZHHPLPSFSA-N 564.616 4.815 30 40 KJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 102735266 CHKIOSBIAQZYPB-LODGOHBISA-N 512.606 4.572 30 40 KJEB CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)ccc1OCc1ccccc1 102887334 OTEGWKLPVKLPCG-WENCHWOGSA-N 556.659 4.971 30 40 KJEB COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 102887611 XYNGHYOMMARCMW-SBXHHDGASA-N 542.569 4.789 30 40 KJEB COC(=O)C1=C(N)N(c2ccc(C(F)(F)F)cc2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@H]1c1cccnc1 103010233 CNLQEXKEXMONMB-QPTUXGOLSA-N 577.559 4.847 30 40 KJEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 408750806 RXOJABVDULTOBT-RMORIDSASA-N 502.281 4.694 30 40 KJEB COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Cl)c1OCc1ccccc1C#N 408785469 GCZKJCYSJXJYFE-SRZZPIQSSA-N 501.926 4.774 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(C)n(-c2ccc(C)c(I)c2)c1C 408959426 ZPLKVDQWSOHDDI-JJMTZABZSA-N 701.562 4.528 30 40 KJEB COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4sc5c(c4C#N)CCCC5)c3C)C(=O)NC2=S)c(OC)c1 409071206 IOULBMDWEWMXDO-UDWIEESQSA-N 546.674 4.755 30 40 KJEB CCOC(=O)COc1c(I)cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC 409095006 GULZOEUMZQNHKL-PGGKNCGUSA-N 567.258 4.615 30 40 KJEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C#N)cc4)cc3)c(=O)n2[C@@H]1c1ccccc1OC 409100326 VFCNLLPMKMPNDS-ASUJOLEISA-N 592.721 4.563 30 40 KJEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1OC 409135159 VDWVXJMVZLPNKS-LDADJPATSA-N 511.381 4.928 30 40 KJEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc(I)cc(Br)c2OCC(=O)O)C1=O 409174282 QQRMIPVLNSSVTP-OMCISZLKSA-N 599.200 4.625 30 40 KJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccccc2Cl)c(I)c1 409401810 CIAKEWGKLCPMRP-LATRNWQMSA-N 532.765 4.665 30 40 KJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Br)c1OC(C)C 409408882 RYJQKISRCZRPCJ-GVAFMPQTSA-N 526.225 4.539 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@H](C)C(=O)OC)cc1Br 1531337333 YNAVGPQYUOMUQU-SUZBBLJPSA-N 581.261 4.705 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCC(=O)Nc2nc(C)cs2)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C 1547208916 HWRGTSBTURCEAB-JLMJUNEESA-N 684.123 4.515 30 40 KJEB biogenic CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)ccc1OC(C)=O 861428 CXMBPRYNFCJEEL-NFQMXDRXSA-N 505.567 4.554 30 40 KJEB C=CCNC(=S)N/N=C/c1cc(I)c(OCc2ccccc2Cl)c(OC)c1 2342035 VSDHSYQJPYCWCI-FOKLQQMPSA-N 515.804 4.516 30 40 KJEB O=S(=O)(NC(=NC(=S)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1)c1cc(Cl)ccc1Cl 6489542 LYWFTRKMDBLBNX-UHFFFAOYSA-N 551.496 4.965 30 40 KJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(OCCC(C)C)c(OC)c1 8383841 GEHBSHYSLUPWCI-SANMLTNESA-N 525.598 4.506 30 40 KJEB CCc1ccc(S(=O)(=O)/N=C2/S[C@@H](CC(=O)Nc3cccc(OC)c3)C(=O)N2C2CCCCC2)cc1 33740267 MVHZHGLDBYKWTE-GYRUEZOASA-N 529.684 4.608 30 40 KJEB COc1cccc(/C=C2\S/C(=N\c3ccc(N4CCOCC4)cc3)N(C)C2=O)c1OCC(=O)Nc1ccccc1 97962808 MINMLRBHTLNILP-XHJVDNTNSA-N 558.660 4.783 30 40 KJEB Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 101311809 UMMBVRDEAMOEAJ-WYODYAEOSA-N 536.519 4.877 30 40 KJEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(CC)CC)c1 102646267 KWNMHVMYSONOAE-MNEKTFPPSA-N 506.643 4.952 30 40 KJEB C=CCOCN1c2cc(OC)c([C@]3(C(=O)OC)C[C@H]4CN(CCc5c3[nH]c3ccccc53)C[C@](O)(CC)C4)cc2[C@]23CCN4CC=C[C@](CC)([C@H](OC(C)=O)[C@](O)(C(=O)OC)[C@@H]12)[C@H]43 263601647 LJEQSFCYKADFEK-LNPGMUNGSA-N 867.053 4.521 30 40 KJEB COc1cc(/C=C2/SC(=Nc3ccccc3Br)NC2=O)cc(Br)c1OCC(=O)O 408749982 VTKOELWINNWVRS-OVCLIPMQSA-N 542.205 4.575 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OCC 408781071 REHKDGDNDIRIJG-DDBFQISPSA-N 581.694 4.846 30 40 KJEB CCOC(=O)CN1C(=O)S/C(=C/c2cc(OCC)c(OCc3ccccc3C#N)cc2Br)C1=O 408918790 PCOVBGLTAMZTRU-UFFVCSGVSA-N 545.411 4.898 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)c(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(OCC)c1 408945329 HKBKKSRPPOWZDJ-JRBXKIDESA-N 773.550 4.977 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2ccc(C(C)C)cc2)c1C 408948668 KWTBOSMUYOREMU-JRJHLGQKSA-N 603.720 4.738 30 40 KJEB O=C(Nc1ccccc1)c1c(/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)sc2c1CCCC2 409150197 AHYKOHWBVBUYBG-RDRPBHBLSA-N 503.624 4.867 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)c(Cl)c3)C2=O)cc1OC 409272284 FWNXIRDKROTRGD-GRSHGNNSSA-N 565.829 4.807 30 40 KJEB C[C@H](Oc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Br)cc1[N+](=O)[O-])C(=O)O 409294722 BOJPCOQYHYZNCP-NSHDSACASA-N 596.232 4.861 30 40 KJEB COC(=O)[C@@H](C)Oc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 409298625 PFKRLLWNIFGQDC-OAHLLOKOSA-N 557.401 4.937 30 40 KJEB C=CCc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)N1CCOCC1 409324364 SMEWVCLNNDXTSP-IBGZPJMESA-N 597.510 4.529 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(=O)OC(C)C 409325215 XVHUFRATGAFNIB-KRWDZBQOSA-N 543.462 4.951 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OC(C)=O)c(OCC)c1 409336221 RAYNARQIPIGUIU-UHFFFAOYSA-N 598.235 4.922 30 40 KJEB O=C(COc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br)Nc1ccccc1F 409401109 AFLDLDSEFKCOSB-MFRYECHYSA-N 591.231 4.509 30 40 KJEB CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2cn(CC(=O)NC[C@H]3CCCO3)c3ccccc23)C1=O 664655 YXCONIWPCSUBRD-OOEUXUOGSA-N 545.661 4.789 30 40 KJEB C#CCOc1c(Br)cc(/C=C2/S/C(=N\c3cccc(C(=O)OCCC)c3)NC2=O)cc1OC 8437826 RYRCTGINGUWBHH-DEDYPNTBSA-N 529.412 4.928 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@H]2c2ccc(OC)c(OC)c2)nc1C 97956887 MAELHERNADQBAS-HSZRJFAPSA-N 564.616 4.911 30 40 KJEB CCOC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1cccnc1 100161067 VAYXKSDLAIVAHM-FXVJXKIMSA-N 585.632 4.757 30 40 KJEB COc1ccc([C@@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1O 100600121 IKKGFBSXJMHFKN-KCWXNJEJSA-N 551.636 4.748 30 40 KJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(C(=O)OC)cc1 102714572 KLDVKJOCHZGZDK-ONQGDUAMSA-N 529.589 4.819 30 40 KJEB CCOc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)ccc1OCc1ccc(Cl)cc1 408724876 MNGMPQWDPADDLX-NDZAJKAJSA-N 552.079 4.776 30 40 KJEB CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Cl)c1OC(=O)c1ccc(OC)cc1 408888878 CGRHJALDJRFBQW-CVKSISIWSA-N 502.976 4.587 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2cccc3ccccc23)cc1 408941295 CSVKHNKQPLQZEJ-WXNJTCDMSA-N 624.694 4.939 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCc2ccccc2F)c(OC)c1 408948860 KYRWQKKMFZVRPP-MZMJXSTFSA-N 701.546 4.696 30 40 KJEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OCC 408979915 DJXNXTOHXLGOFQ-LBLGWMPZSA-N 599.108 5.000 30 40 KJEB C#CCOc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@@H](c1ccc(Cl)cc1)C(C(=O)N(CC)CC)=C(C)N=2 409096018 JBPJZAZCVBIECM-HSUOJCLFSA-N 570.114 4.922 30 40 KJEB C#CCOc1c(CC=C)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1OCC 409236756 HBNZJXCRJILVAX-XQNSMLJCSA-N 506.580 4.509 30 40 KJEB C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCc1ccc(Br)cc1 409402300 DTYUOQAFUODXMH-CVKIWWORSA-N 521.411 4.906 30 40 KJEB COc1c2c(c(Br)c3c1OCO3)CCN(C)C(C(=O)c1ccc(NC(=O)C3CCC3)cc1)=C2 524731958 QPFIHYIVBMDECA-UHFFFAOYSA-N 513.388 4.637 30 40 KJEB biogenic Cc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(S(C)(=O)=O)cc3s2)cc1 9046502 BDYDHBFIDHJGBP-FQEVSTJZSA-N 510.618 4.853 30 40 KJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(F)cc3)sc2c1 9471333 AWDBDIJOHAHVQG-QHCPKHFHSA-N 518.522 4.998 30 40 KJEB C#CCOc1ccc(Br)cc1/C=N/N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 14408001 KMULCIQUIWKMRC-JSHFSGHJSA-N 511.375 4.687 30 40 KJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(Br)cc3)ccc2O1 15934762 GOEPSUOOWMGHMI-MWTRTKDXSA-N 522.399 4.638 30 40 KJEB COc1ccccc1[C@@H](C#N)N1CCCN([C@@H](C#N)c2ccccc2OC)C1c1cccc([N+](=O)[O-])c1O 19326032 FCVLVLMWXQCZFQ-XUEDKKMFSA-N 513.554 4.854 30 40 KJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(F)c1 19892619 ATJOUKNJLMUATH-DCFHFQCYSA-N 509.574 4.784 30 40 KJEB CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCc5ccc(C(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@@]21C 85902404 QHTLRHOFUALKRJ-UAPHAOOTSA-N 536.669 4.657 30 40 KJEB O=C(/C=C/c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2O)cc1)c1ccccc1 95100228 QAXATWIPRIKCNJ-GRNULJAFSA-N 618.623 4.597 30 40 KJEB COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc(Cl)c1OCCOc1ccccc1 100799635 NYUBZNXZLQFURV-VUTHCHCSSA-N 538.052 4.638 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc2c(c1)c1ccccc1n2CC 102555214 METJRGCBJMUFAP-FSJAGCDVSA-N 500.595 4.991 30 40 KJEB 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C=CCOc1ccc2ccccc2c1/C=c1\sc2n(c1=O)[C@H](c1ccc(OCC)cc1)C(C(=O)OCC)=C(C)N=2 408823378 FHQBRQKBGUJGHG-CVXGXVHTSA-N 554.668 4.915 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1Br 408847817 VTSXQGXJCQWGSQ-SJJVXOANSA-N 597.531 4.913 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)cc(OC)c1OCc1ccc(F)cc1 408952326 NYMYRBPLVMWHQB-MLRYTHHKSA-N 748.546 4.538 30 40 KJEB C=CCNC(=S)N/N=C/c1cc(Br)c(OCCOCCOc2cccc(C)c2)c(OCC)c1 408973243 XUAXDYJOKWDYHO-WPWMEQJKSA-N 536.492 4.615 30 40 KJEB COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4c(OCC#N)ccc5ccccc45)c(=O)n32)cc1 409091234 RWYJIUSHMHJFGY-CXABMRDKSA-N 586.673 4.938 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@@H](C)C(=O)O)cc1Br 409301456 FTXQORCFJACQQX-LBPRGKRZSA-N 567.234 4.617 30 40 KJEB C=CCOc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1I 409303002 FRDSKTSNLXVSRM-UHFFFAOYSA-N 524.156 4.519 30 40 KJEB NC(=O)COc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409321817 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CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)C(=O)OC)c(Cl)c1 1531333390 LJWBCSMCMSJIJL-CJCQAYSXSA-N 506.784 4.587 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccc(OC)c2)C2=C(N=3)c3ccccc3CC2)cc1OC 2367737 FEZHTYMMCDVGPN-UNDLXJOSSA-N 536.653 4.901 30 40 KJEB COc1ccc(CN2C(=O)[C@H](CC(=O)Nc3ccc(OC)cc3)S/C2=N\c2ccc(OC)cc2)cc1 9851526 YABLRKQBGSQKID-HZVWYJMBSA-N 505.596 4.873 30 40 KJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(CC)CC)cc1OCC 97970518 DQTYKQJJCAEBJU-NDEPHWFRSA-N 552.668 4.956 30 40 KJEB Cc1cccc(Oc2ccc(Cl)cc2N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 101308332 JCXIFFMXKVBHGE-QFTCELCTSA-N 566.101 4.567 30 40 KJEB CCCCCCC[C@H](C)Oc1ccc(/C=C2\SC(=S)N([C@@H](CC(=O)O)C(=O)O)C2=O)cc1OC 106897379 BUIXKZJJJUVVIA-TVHJMYATSA-N 509.646 4.952 30 40 KJEB C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CC(=O)O)[C@@H]5CCOC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@@]21C 118934123 QDZHOVYHXGERTQ-OIKDKZCFSA-N 568.755 4.851 30 40 KJEB Cc1ccc(-n2c(=O)/c(=C\c3ccc(C(F)(F)F)cc3)s/c2=C(/C#N)C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1C 150471350 DNJWJSLCQVQZKT-MEKUNJJKSA-N 666.747 4.851 30 40 KJEB CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)c1ccccc1)B1OB([C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c2cnccn2)c2ccccc2)OB([C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c2cnccn2)c2ccccc2)O1 169747695 YADHAEMWMFHMNJ-RYICAFHUSA-N 1056.610 4.609 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 408724786 CATLGLQQKPMRCB-GWRYVSOYSA-N 751.599 4.879 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(Cc4ccc(C#N)cc4)c4ccccc34)c(=O)n2[C@H]1c1ccc(F)cc1 408798404 IDTAWWYGHQAYPZ-TZUCAZQYSA-N 576.653 4.812 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2cccc(F)c2)c(I)c1 408957607 TZNYIGNXENBDBZ-RMTYXQARSA-N 718.520 4.530 30 40 KJEB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(I)c(OCc4ccccc4C#N)c(OC)c3)c2=O)=N1 409035521 SWDLAPLUDVPPIB-PRLWALMFSA-N 691.547 4.862 30 40 KJEB 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 409035666 PWDWPSBRMOVKEK-ZDZYTSRMSA-N 706.011 4.730 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\SC(NC(=O)c3ccccc3C)=C(C(=O)OCC)C2=O)cc1OC 409051332 KWLXZNULAACEMA-ZHZULCJRSA-N 556.434 4.640 30 40 KJEB CCOC(=O)COc1cc(Br)c(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OCC 409218910 YFRQTFKIVPBDPL-SXWFRPBWSA-N 513.454 4.879 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)Nc2ccc(C)cc2)c([N+](=O)[O-])c1 409307832 VAHZDZNMEBLKAR-UHFFFAOYSA-N 594.422 4.846 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1O[C@@H](C)C(=O)OC 409324656 UHHMCPIUAHHFLG-AWEZNQCLSA-N 520.811 4.978 30 40 KJEB CCNC(=S)N/N=C/c1cc(I)c(OCc2ccc(Cl)cc2)c(I)c1 409370958 AKRPZYOWBJXYQM-LSFURLLWSA-N 599.663 4.946 30 40 KJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCc1ccc(F)cc1 409408064 WQXSQMQRHKWGER-PCNTZYQVSA-N 513.363 4.707 30 40 KJEB CCOc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(=O)N1CCOCC1 1531209815 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502.523 4.550 30 40 KJEB COc1ccccc1CN/N=C/c1cc(I)c(OC(C)C)c(I)c1 104402371 WEWXIIRRHIXCQU-UFFVCSGVSA-N 550.178 4.815 30 40 KJEB COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCOC(C)C)cc1OC 170412013 LWZSRJVCRABERQ-QFIPXVFZSA-N 518.404 4.860 30 40 KJEB C=CCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1cc(Br)ccc1O 408543857 RZJSFGFDHPJWBU-UHFFFAOYSA-N 503.466 4.776 30 40 KJEB N#Cc1ccccc1OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@]1(O)C(F)(F)C(F)(F)C(F)(F)F 408563560 NYLLLDSUDRYEHC-SFHVURJKSA-N 523.792 4.749 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@H]1c1cccs1 408726413 NNQMHWRMBLCXDB-KEQCBNTKSA-N 697.576 4.924 30 40 KJEB C=CCOc1c(I)cc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC 408846844 ZHCIAXYMRFHUDY-OAQYLSRUSA-N 557.384 4.996 30 40 KJEB C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)ccc1OCC 409032443 IZJGPSZIDSCVMX-PKYOQBLNSA-N 576.715 4.721 30 40 KJEB C=CCOc1c(Br)cc(/C=C2\SC(NC(=O)CCC)=C(C(=O)OCC)C2=O)cc1OCC 409081882 IEKBJOFOPIHIKR-LGMDPLHJSA-N 524.433 4.760 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC(=O)Nc1cccc(F)c1 409281437 DIGNYWORUSPVJV-UHFFFAOYSA-N 553.388 4.769 30 40 KJEB CCOC(=O)[C@@H](C)Oc1cccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1 409291709 QTVXYAZIWSZWLL-OAHLLOKOSA-N 500.393 4.669 30 40 KJEB CCOC(=O)COc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409296054 GXBIBQHUSDMBSY-UHFFFAOYSA-N 540.454 4.815 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(I)cc2C)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409361313 RFDHLWJXVYVSRF-KRWDZBQOSA-N 575.476 4.907 30 40 KJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCC(=O)Nc1ccc(Cl)cc1 409401564 BIAIUYJOUSGKBS-PCNTZYQVSA-N 528.392 4.551 30 40 KJEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Br)c1OCc1cccc(C(=O)O)c1 409404899 FHCBQBDUFDOPQP-KODHJQJWSA-N 604.251 4.638 30 40 KJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Br)c(OCc2ccc(Cl)cc2)c([N+](=O)[O-])c1 409409133 SXBHWUAAGFUFFN-HZVDNRATSA-N 530.762 4.731 30 40 KJEB COc1cc([C@H](CC(=O)N[C@H](CCS(C)(=O)=O)c2nc(-c3ccccn3)no2)C2=C(O)C[C@@H](C)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2=O)ccc1O 1547211109 OCGHBBMCQNILOG-BIQIEQKVSA-N 797.239 4.717 30 40 KJEB C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)Nc2nc(-c3cccnc3)cs2)c1 6156803 FQWXTVXSAHMLPO-UHFFFAOYSA-N 506.609 4.847 30 40 KJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 9462541 LECZRXVCBZCZMK-VWLOTQADSA-N 502.523 4.707 30 40 KJEB Cc1c(C#N)c(N(S(=O)(=O)c2ccc(F)cc2)S(=O)(=O)c2ccc(F)cc2)n(Cc2ccccc2)c1C 12953667 KFDORCNMESIHCY-UHFFFAOYSA-N 541.601 4.887 30 40 KJEB O=S(=O)(Nc1nc2ccccc2nc1-[n+]1cccc(/N=C(\O)c2ccccc2Cl)c1)c1ccccc1 18083068 ZRWWXDUWFLPDDK-UHFFFAOYSA-O 516.990 4.997 30 40 KJEB COC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1F 100160929 HGUFONWUDPCBMY-UCGXPXSYSA-N 574.580 4.720 30 40 KJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3cccc(OC)c3OC)sc2c1 102857389 VIFDUZGCBWRRRP-MOBKVPTQSA-N 502.548 4.948 30 40 KJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(C(C)C)cc2)nc1C 102896432 XGGLHDKLUPFSFZ-HOGKFDNTSA-N 534.590 4.759 30 40 KJEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1OC 408794663 ANVPQPHJXBKSIG-NTUHNPAUSA-N 526.170 4.996 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCc2ccccc2C#N)c(OCC)c1 408959068 YEYMRTAZAANHLM-DPHROHOHSA-N 722.593 4.819 30 40 KJEB Cc1ccc(N2C(=O)[C@@](NS(=O)(=O)c3ccc(Cl)cc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 2369001 NDIGSYAXUKCQTE-HSZRJFAPSA-N 526.964 4.918 30 40 KJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 9462465 CQWNCGNCHRIIOX-VWLOTQADSA-N 502.523 4.707 30 40 KJEB CCOc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2Cc2ccccc2)cc1 9553379 ZDRJDXKXGLBJRR-JIDDHEAESA-N 503.580 4.944 30 40 KJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cc(Br)c(OC)c(OC)c1 9968654 XTLAAAIRTRCNKA-PCFDJQJPSA-N 501.377 4.697 30 40 KJEB C=C(C)Cn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2sc3c(c2c1=O)CC(C)(C)OC3 13750986 JUNHRTJSJLSXOD-UHFFFAOYSA-N 512.657 4.575 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc([N+](=O)[O-])cc3)c2c1 35164190 AZEZJHGAIGAOLP-QHCPKHFHSA-N 503.536 4.967 30 40 KJEB C[C@H](O[C@@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 43770784 ATALOFNDEOCMKK-OUWQEXSBSA-N 534.432 4.952 30 40 KJEB biogenic,in-vitro O=C1C(=O)N(c2nnc(SCc3ccc(F)cc3)s2)[C@@H](c2ccc(O)cc2)/C1=C(\O)c1ccco1 102557315 PWHBSHYVLYCBHV-WOOAAIBNSA-N 509.540 4.894 30 40 KJEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3ccc(OC)c(OC)c3)sc2c1 102927720 YZTTZBJIJNUTHO-HOGKFDNTSA-N 506.536 4.932 30 40 KJEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C2=C(N=3)c3ccccc3CC2)cc1OC 104655374 PMHGPWIQAMANMD-XGLKJEJJSA-N 536.653 4.901 30 40 KJEB CCOC(=O)c1sc(NC(=S)NC(=O)c2cc(Br)cc(Br)c2OC)c(C#N)c1C 105305433 AMTJRPOOMPKUBQ-UHFFFAOYSA-N 561.277 4.765 30 40 KJEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O 106323657 ILICOMZEZYIMSN-CSJROMOCSA-N 546.689 4.755 30 40 KJEB COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OCc1ccc(Cl)cc1 408725187 DGBNKKIUDWZHDH-OGLMXYFKSA-N 508.026 4.759 30 40 KJEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 408752731 GJKGTYJURVUGKI-NDENLUEZSA-N 515.956 4.908 30 40 KJEB CCOC(=O)c1ccc(COc2ccc(Cl)cc2/C=N\N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1 408954227 PIBWQGVFBBCOQC-UQEURQQOSA-N 681.142 4.616 30 40 KJEB CCCOc1c(I)cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1OC 409066530 VVSVPPPWKVBKQN-UHFFFAOYSA-N 579.431 4.977 30 40 KJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Cl)cc([N+](=O)[O-])c3OCC(=O)O)cc12 409278070 CRELPMYHXNPULB-UHFFFAOYSA-N 548.895 4.726 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1ccccc1F 409293317 XVMHGAHXASXNTD-UHFFFAOYSA-N 511.307 4.976 30 40 KJEB CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(=O)N1CCOCC1 409328010 YCSVWGDYEVDXIJ-KRWDZBQOSA-N 650.368 4.954 30 40 KJEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCc1ccc(Cl)cc1 409355433 CKRCSJNCNGJQRD-UHFFFAOYSA-N 561.763 4.830 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)c(C)s1 409359390 NOJVXSYXDJDPTM-UHFFFAOYSA-N 504.641 4.557 30 40 KJEB COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1 1431236 DGLIFEVXUAOZRS-CPJLOUKISA-N 522.554 4.631 30 40 KJEB O=C1C(NS(=O)(=O)c2ccc(Br)cc2)=C([n+]2cccc(Cc3ccccc3)c2)C(=O)c2ccccc21 1890668 VRBOOFLKXCFHFG-UHFFFAOYSA-O 560.449 4.554 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccccc1C 8416081 FBAYFMKRSRXVGN-DFCKQENNSA-N 503.595 4.718 30 40 KJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1C 17124449 KTTCKVCKNBXZBH-SANMLTNESA-N 510.631 4.721 30 40 KJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC 33415602 TWNKXYDWXVPCIX-DEOSSOPVSA-N 509.580 4.604 30 40 KJEB COC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1F 100158213 FRHZHFPBLPGINC-GVXSCFBNSA-N 544.554 4.712 30 40 KJEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N/c1nc2c(s1)CCCC2 100849902 HOUVCOKGURKNJO-SZTNPAGBSA-N 505.463 4.931 30 40 KJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(O)c(OC)c1 102863539 LEINWDNFNWLTRM-CJJGVWJISA-N 510.631 4.508 30 40 KJEB Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(O)cc2)cc1 102877052 SMBDMGICOLULFW-TXTDGAROSA-N 523.589 4.988 30 40 KJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OCC 102893444 SBVQOVWZJONBMY-NXLSWJSLSA-N 594.642 4.823 30 40 KJEB C/C(=N\n1c(-c2ccc(OC(F)F)cc2)cs/c1=N\c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccnc1 102909217 BZRPGLPIHMGYAP-GIKAFVAFSA-N 585.658 4.739 30 40 KJEB C#CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cccc1OC 408786203 GYTMJSPZITWUQZ-HRLSHZPLSA-N 596.730 4.678 30 40 KJEB C#CCOc1c(Cl)cc(C([C@@H]2C(=O)CC(C)(C)C[C@@H]2O)[C@@H]2C(=O)CC(C)(C)C[C@@H]2O)cc1OCC 408820392 VTCXBOKXXVXKQN-IYNDAXALSA-N 505.051 4.567 30 40 KJEB C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1OC 408825600 KJQYKOOPSJZEBU-OCEWKHMESA-N 627.557 4.921 30 40 KJEB C=CCOc1c(I)cc(/C=C2/S/C(=N/CC)N(CC)C2=O)cc1I 408929864 PBAYMXWPCQYCFC-TWLDDXCASA-N 568.218 4.773 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(OCc2ccc(C)cc2)c(OC)c1 408943040 FBJHKBIQQUXQLX-IUXVCIAQSA-N 744.583 4.708 30 40 KJEB COc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccc(F)cc4)c(OC)c3)S2)cc1 408967377 VHRXXQJBCQKUNK-OEAKJJBVSA-N 507.543 4.752 30 40 KJEB C=CCc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc(OC)c1OCC(N)=O 409283279 OWRLTIBUOHMLAP-UHFFFAOYSA-N 554.647 4.987 30 40 KJEB CCOC(=O)[C@@H](C)Oc1ccccc1C=Nn1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 409318495 YLAYVUJXGLELCK-HZPDHXFCSA-N 500.393 4.885 30 40 KJEB 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C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 34895689 WYAFAQAKJSSKFD-INIZCTEOSA-N 500.024 4.656 30 40 KJEB C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccccc1OC)C1=C(N=2)c2ccccc2CC1 40033104 SYTZCWDLCSJWLA-CVXGXVHTSA-N 506.627 4.892 30 40 KJEB COc1ccc(-n2c(SCC(=O)Nc3cccc(S(=O)(=O)/N=C4\CCCCCN4)c3)nc3sc4c(c3c2=O)CCC4)cc1 97979930 NEAWKAHQRCRNRT-UHFFFAOYSA-N 637.809 4.926 30 40 KJEB COc1cc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(CCc3ccccc3)C(C)=C2C(=O)c2ccccc2)cc(OC)c1OC 98005895 UOGZLBSWPZYAAP-SSEXGKCCSA-N 582.575 4.985 30 40 KJEB CCN(CC)C(=O)[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/n2c(C)nnc2SCc2ccccc2)C1 100187250 SEZAMTQGAVAMKG-LWKXQZBCSA-N 535.674 4.754 30 40 KJEB COC(=O)[C@@]1(C#N)[C@H](c2ccc(OC)c(OC)c2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@H]21 101025393 RZBCFKXJEQWHAQ-DEJVGURISA-N 539.544 4.546 30 40 KJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(F)cc2)cc1 102485880 IRUIXPPCXIAMGZ-NHFXJNLRSA-N 510.543 4.792 30 40 KJEB 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COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)N[C@@H](CO)Cc2ccccc2)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C 1547139430 PZIFKQXGQRBJBK-NJIGLLBRSA-N 664.107 4.715 30 40 KJEB biogenic CCOC(=O)C1=C(c2ccccc2)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCC(=O)OC)c(OC)c1 2799563 RBOHJNSMGMIFNK-VWLOTQADSA-N 519.594 4.551 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCC)c(C)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 9993816 KOGFHBUHIPHIRC-MUUNZHRXSA-N 534.653 4.649 30 40 KJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(N(C)C)cc2)cc1OC 35163941 HLLSXIYSKISWBN-AREMUKBSSA-N 504.558 4.730 30 40 KJEB COc1ccc(/C=C2/CC(C)C/C(=C\c3ccc(OC)c(CN4CCOCC4)c3)C2=O)cc1CN1CCOCC1 100720333 YLYLEEIAFALBAA-ZBPHXBQNSA-N 546.708 4.834 30 40 KJEB C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](CC(=O)O)[C@H]5CCOC(C)(C)C5)CC[C@]4(C)[C@@H]3CC[C@@]21C 253533692 QDZHOVYHXGERTQ-OSJIWZOOSA-N 568.755 4.851 30 40 KJEB biogenic C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1Br 408734863 KSEGNGFNUFCWKB-BIWBSIMWSA-N 627.557 4.923 30 40 KJEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 408886636 KYAWNUOEPROUHB-FSJBWODESA-N 520.907 4.687 30 40 KJEB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(OCc4ccccc4C#N)c(I)c3)c2=O)=N1 409040579 SUCMQWGUOZYJPZ-FUFNRSNVSA-N 661.521 4.854 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccccc2OCc2ccccc2C#N)C1=O 409055234 XUASHFLNRLEDMX-JLPGSUDCSA-N 510.571 4.999 30 40 KJEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(I)c1OCc1ccccc1 409095505 IDSWMQSLJOIGRX-FSJBWODESA-N 504.284 4.628 30 40 KJEB COC(=O)COc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1I 409308057 XBQWOGWZBCSHGN-UHFFFAOYSA-N 579.350 4.848 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC(=O)N2CCOCC2)ccc2ccccc12 409319171 BNVONJUQBHBVMH-LJQANCHMSA-N 577.479 4.946 30 40 KJEB C=CCc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)O 409321992 KEKFKKKGRZKLLC-OAHLLOKOSA-N 528.403 4.755 30 40 KJEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)c1O[C@@H](C)C(=O)O 409403549 MQWILIUVYBQQNY-INIZCTEOSA-N 536.382 4.959 30 40 KJEB COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OC(C)=O 1531163300 UXHNJWRJLATNFM-GATIEOLUSA-N 506.784 4.926 30 40 KJEB CCOc1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)OC 1531256736 ZDRUHSVCFCMJSZ-CNBZCNBXSA-N 575.416 4.802 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCc2nc(-c3ccco3)no2)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C 1547205740 BPRTXNGXMPTOTP-YOKBQCTQSA-N 692.077 4.997 30 40 KJEB biogenic C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(O)c(OCC)c2)nc1C 3643552 VEKHZCLRNRBBBO-OAQYLSRUSA-N 518.547 4.755 30 40 KJEB COc1ccc(CCN2C(=O)C[C@H](C(=O)Nc3ccc(C(=O)O)cc3)S/C2=N\c2ccccc2F)cc1 8868997 KJYMWRPQACPXNA-JVEWKGNHSA-N 521.570 4.736 30 40 KJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@@H]1c1ccc(Br)cc1 20219777 KYBMOCKTJHDSPI-QHCPKHFHSA-N 525.447 4.715 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccc([N+](=O)[O-])c4)[C@H]3c3cccc([N+](=O)[O-])c3)c2c1 59091349 MRPNAFVQAUHDMU-RUZDIDTESA-N 542.504 4.814 30 40 KJEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(CC)CC)c1 101313770 NYUHTGCYKBUTJC-VDLDRNGKSA-N 504.627 4.728 30 40 KJEB COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC1=C(Cl)C(=O)c3ccccc3C1=O)CC2 104064975 NJICJHYHWMVIGA-FQEVSTJZSA-N 547.991 4.855 30 40 KJEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl 245229153 OPILNFQWSLJPDR-KZRDQKGBSA-N 584.547 4.731 30 40 KJEB COc1cc(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)cc(Br)c1OCC(=O)O 408869879 SIFWDXQGWPUSLX-APSNUPSMSA-N 511.781 4.775 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(OCc2ccc(F)cc2)c(OC)c1 408957707 UDUOPXOTJXKUCC-STZNVWQGSA-N 748.546 4.538 30 40 KJEB COc1c(Br)cc(Br)cc1C1C2=C(CCCC2=O)N(CC(=O)O)C2=C1C(=O)CCC2 409046432 KEHQHTXKOHYFDR-UHFFFAOYSA-N 539.220 4.718 30 40 KJEB CCCOc1ccc(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 409047408 MNBOLELUTBTNED-ZGRBMJGMSA-N 597.671 4.819 30 40 KJEB CCOC(=O)COc1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1I 409064733 DXQFWPXCSWREOX-NUGSKGIGSA-N 537.232 4.606 30 40 KJEB C=CCN1C(=O)N/C(=C/c2cc(I)c(OCc3cccc(C)c3)c(I)c2)C1=O 409137033 URIXFFKFXZTDMQ-WOJGMQOQSA-N 600.194 4.862 30 40 KJEB COC(=O)COc1c(I)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1I 409279063 FSOZKOQKZKTVPY-UHFFFAOYSA-N 710.104 4.926 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cccc1OC 409298878 PVKPGQAHXSOZOC-OAHLLOKOSA-N 516.392 4.504 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(=O)OC)c([N+](=O)[O-])c1 1531296759 RUHZZFYXEZYQEF-OPEKNORGSA-N 596.232 4.606 30 40 KJEB COC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccs1 1426855 BUDLOSMADGGPHA-QUURXOELSA-N 562.619 4.643 30 40 KJEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1 8934798 UGUJXYBMKSITPJ-QHCPKHFHSA-N 522.399 4.879 30 40 KJEB COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(CCc3ccc(F)cc3)/C(=N/c3ccccc3)S2)cc1 9075954 DEZCRWLJGPAHQS-JVEWKGNHSA-N 505.571 4.815 30 40 KJEB COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2Cc2ccc(F)cc2)cc1 9850442 WNCRQFSCFRFQJP-DSWYMIRZSA-N 507.543 4.693 30 40 KJEB C[C@H](C(=O)NCc1ccc(F)cc1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](C)[C@@H]2[C@H]1O 67898899 MGQKARVIZJSCJP-HDOQKFLFSA-N 505.634 4.572 30 40 KJEB biogenic,in-vitro CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)c1 97953042 YUPIKFSYWMYQIX-MNNSJKJDSA-N 548.680 4.880 30 40 KJEB Cn1ccnc1Sc1ccc(/C=N/c2ccc3nc(SCC(=O)N4CCOCC4)sc3c2)cc1[N+](=O)[O-] 100057870 PZFMTKCUAZDINW-VULFUBBASA-N 554.679 4.791 30 40 KJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc(O)cc3)cc2)c1 102722038 QKKLVTJOSMRGCW-DFXXOVSGSA-N 523.589 4.988 30 40 KJEB O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 103547335 PJQYFMYJOVQWMR-KEVKATSASA-N 553.958 4.626 30 40 KJEB C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1I 150497138 OKGGDHMVUOIZEP-YJADQXIJSA-N 742.373 4.581 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(C#N)cc4)c(OCC)c3)c(=O)n2[C@H]1c1cccs1 408767703 GJBVUHVJXHIGSE-FUFNRSNVSA-N 585.707 4.709 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCc5ccc6c(c5)OCO6)c(OC)c4)c(=O)n32)cc1 408858246 XYUSUERUAHWMBE-KFOJKGMOSA-N 640.714 4.679 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(OC)c(OCc2cccc(F)c2)cc1Br 408944126 GKFYLTOYCZROOS-ZZPIOTAZSA-N 701.546 4.696 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)c(=O)n2[C@H]1c1ccccc1OC 408989872 ULSABIOIFGVJPV-IVQFASICSA-N 588.689 4.682 30 40 KJEB CC(C)Oc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1Br 409162822 IISQQZVTIXMVPW-LEMJEDKYSA-N 544.471 4.943 30 40 KJEB O=C(COc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-])N1CCOCC1 409288824 CDEUOONXQKXDCX-UHFFFAOYSA-N 632.427 4.600 30 40 KJEB COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(=O)O 409302498 FBMJWIMHCFAPFK-UHFFFAOYSA-N 567.234 4.573 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409349310 PRRHXTSDFQKLNQ-INIZCTEOSA-N 500.024 4.656 30 40 KJEB CC1(C)CC(=O)C2=C(C1)N(C1CCCCC1)C(=O)[C@]2(NS(=O)(=O)c1ccc(Cl)cc1)C(F)(F)F 2264303 GUPYPJJFNCPJPI-QFIPXVFZSA-N 518.985 4.738 30 40 KJEB Nc1nnnn1/N=C/c1cc(Br)cc(Br)c1OCc1ccc(Cl)cc1Cl 3666101 ISCLZETYOOCWGG-AERZKKPOSA-N 521.000 4.548 30 40 KJEB O=C(C1=C(O)C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@@H]1c1ccccc1Cl)c1ccco1 6017215 QDCGFXHPANJLLV-HXUWFJFHSA-N 571.976 4.913 30 40 KJEB COC(=O)COc1cc(Cl)c([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc1OC 16194878 OXRMOFVZOIBHJR-RUZDIDTESA-N 523.010 4.713 30 40 KJEB Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)c(C(F)(F)F)c2)cc1 32508011 FSQNJLGRIHDTPB-SIZOGPLSSA-N 502.967 4.511 30 40 KJEB Cc1nnc(SCc2ccccc2)n1/N=C/c1ccc(N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])c1 59489980 NAKHKCRRAGWUON-TURZUDJPSA-N 513.627 4.996 30 40 KJEB C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(F)cccc3Cl)c(=O)n2[C@H]1c1ccc(OC(=O)c2ccco2)cc1 97946083 CEJWQHMMEWDOAU-XXMKCSCWSA-N 579.005 4.569 30 40 KJEB 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]1c1ccc(F)cc1 100158253 UHYGBMUGGGGZKM-QGUKFAFCSA-N 592.570 4.860 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N[C@H]3S/C(=C\c4ccc(OCC(=O)OC)c(OCC)c4)C(=O)N23)cc1OC 100304154 QPCUUDXEWVDBSY-MYTWYFJYSA-N 624.712 4.592 30 40 KJEB CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 101299847 LUHFPNFNSWCEJE-KNCXJTINSA-N 612.818 4.662 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 108950705 YUOYKRTXVIVHSA-QGZVFWFLSA-N 514.051 4.585 30 40 KJEB C#CCOc1c(I)cc(/C=C(\Sc2nc3ccccc3o2)C(=O)O)cc1OC 408633221 JBMXVXTYNYWLLQ-BOPFTXTBSA-N 507.305 4.671 30 40 KJEB C#CCOc1c(I)cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc1OCC 408928865 FMRSJMUJABLSQZ-GBPBPLIESA-N 603.482 4.772 30 40 KJEB C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c1 408992180 ZYHPNGYYZYHZKU-YMWOEAMWSA-N 555.055 4.601 30 40 KJEB C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1I 409228079 TWQTZEGPKQSUHC-WOJGMQOQSA-N 552.777 4.632 30 40 KJEB COC(=O)[C@H](C)Oc1c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cccc1OC 409286568 ZCHRQIGSRFVNEK-INIZCTEOSA-N 525.483 4.913 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@H](C)C(=O)O)c(Br)c1 409289700 OKUJBDUZXYMPBD-SECBINFHSA-N 543.599 4.617 30 40 KJEB C=CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc1Br 6073541 HCFQWYWUHLXZIJ-OQLLNIDSSA-N 522.218 4.608 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 34719634 LIHQOAJVJLPZGU-MRXNPFEDSA-N 500.024 4.656 30 40 KJEB COc1ccc(/C=c2\s/c(=C(/C#N)C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)n(CCc3ccccc3)c2=O)cc1OC 97981782 NEPUCAAJORMWHD-RINFRFPZSA-N 670.835 4.607 30 40 KJEB CCOc1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccc(Cl)cc3Cl)n(-c3ccccc3)c2=O)cc1 101227041 CLCHRACCXYBQEW-BEKRISOUSA-N 536.440 4.746 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@@H]2c2ccccc2)nc1C 101278479 VPSPXMSRGAIMSP-MRJHHRETSA-N 504.564 4.738 30 40 KJEB O=C(Oc1cccc(/C=N/Nc2nc(=Nc3ccccc3)[nH]c(=Nc3ccccc3)[nH]2)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 408726303 LLCYHNYKJGSTMU-UXHLAJHPSA-N 591.544 4.684 30 40 KJEB C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc4ccccc4c3)c(Br)c2)C(=O)NC1=S 408902879 MUCOUIXONINRPW-DEDYPNTBSA-N 507.409 4.994 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1c(C)n(Cc2ccc(F)cc2)c2ccccc12 408957294 SQCGMETWUJWGTO-QBDTUBIFSA-N 629.689 4.658 30 40 KJEB C#CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=S)N2CC(=O)OC)cc1Cl 409054184 HXZXGURHXHTJGI-WQRHYEAKSA-N 509.798 4.806 30 40 KJEB C#CCOc1c(Br)cc(/C=C2/C(=O)N(c3ccc(CC)cc3)C(=S)N2CC(=O)OC)cc1OCC 409056802 IIZOEEONEPPWEA-STZFKDTASA-N 557.466 4.570 30 40 KJEB CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(I)c1OS(=O)(=O)c1ccccc1 409091278 PDCQBSSKSVHENJ-UYRXBGFRSA-N 575.380 4.802 30 40 KJEB CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCC(N)=O 409278351 DBFQZMZFIUGYNX-UHFFFAOYSA-N 600.695 4.843 30 40 KJEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC(N)=O 409299403 QCOMWQSUQJHYAZ-UHFFFAOYSA-N 547.837 4.615 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)C(=O)OCC)c([N+](=O)[O-])c1 1531245220 YKELXUKIVMOJOY-NXYZXBHKSA-N 545.390 4.622 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@@H](C)C(=O)OC)c(OC)c1 1531318410 NEYIKFAIONFYLP-FBFVKKPCSA-N 546.418 4.512 30 40 KJEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cc([N+](=O)[O-])ccc1Oc1ccc([N+](=O)[O-])cn1 1531385243 UASSYGONYZLQEM-RWPZCVJISA-N 508.450 4.949 30 40 KJEB C=CCN(C(=O)c1ccc(OC)c(S(=O)(=O)N(CC)Cc2ccccc2)c1)S(=O)(=O)c1ccc(Cl)cc1 3426238 WNCOOSLCDBPZOP-UHFFFAOYSA-N 563.097 4.577 30 40 KJEB COc1ccc(C/N=C2/S/C(=C/C(=O)Nc3ccc(F)cc3)C(=O)N2Cc2ccc(OC)cc2)cc1 9892269 AYJJLMHRZIZFED-CSBWODFHSA-N 505.571 4.997 30 40 KJEB O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 20129899 GVFDBECKWKPWGO-FQEVSTJZSA-N 517.332 4.581 30 40 KJEB 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(=O)CC)C[C@@]21C 70698110 MWHBGLRGUXAGHT-HQOTWLLBSA-N 560.659 4.778 30 40 KJEB biogenic COc1ccc(CCN2C(=O)[C@@H](CC(=O)Nc3ccc(C(=O)O)cc3)S/C2=N\c2ccccc2F)cc1OC 97960382 UNWJGCJLQHDMEA-XMWFGAJLSA-N 551.596 4.744 30 40 KJEB Cc1ccc(/N=C/c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2Cl)cc1S(=O)(=O)N1CCOCC1 97982400 VPQHFVOWYOQGBB-CCVNUDIWSA-N 526.968 4.933 30 40 KJEB CCOC(=O)COc1c(I)cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)cc1OCC 101527343 HLLBQMPYQRQDOT-LDADJPATSA-N 552.390 4.523 30 40 KJEB COc1cc([C@H]2/C(=C(\O)c3ccc4ccccc4c3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC 102715360 NINZGFRDQLBRHN-NXLSWJSLSA-N 500.507 4.788 30 40 KJEB N#CCOc1ccccc1C(=O)[C@H]1[C@@H](C(=O)c2cccnc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12 103535262 XUPCNGKJFFMIDV-KHLUAOTOSA-N 552.590 4.966 30 40 KJEB C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OC)c(OC)c1)C(C(=O)OCC)=C(c1ccccc1)N=2 408766256 SWBYXOOZAUTAJC-WYQLEPPDSA-N 582.678 4.518 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cn(CC#N)c4ccccc34)c(=O)n2[C@@H]1c1ccc(F)cc1 408810646 UJMYNQTUEPLNHP-GBIJUZDQSA-N 562.626 4.553 30 40 KJEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)cc(I)cc1OC 408826838 KZMWUTRLIDKKAF-QCHPHUCNSA-N 650.922 4.630 30 40 KJEB C=CCn1c(C)c(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)c2ccccc21 409103513 CAIOTRIDZNTAAO-HSUOJCLFSA-N 554.716 4.561 30 40 KJEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc24)C(C(=O)N(CC)CC)=C(C)N=3)cc([N+](=O)[O-])cc1OC 409104586 JWRRSFBERIPKSF-FWESEHMYSA-N 642.734 4.747 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1ccc2c(c1)OCO2 409278660 DNRFBBRHCPOFHK-UHFFFAOYSA-N 537.326 4.566 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(I)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OCC 409280069 JKEJWOIQARYEDL-CYBMUJFWSA-N 628.261 4.683 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)N2CCOCC2)c(OCC)c1 409313425 BXVYGZFUGNKUEI-UHFFFAOYSA-N 650.368 4.783 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(I)cc2)nnc1[C@H](C)NC(=O)c1ccccc1C 409347267 NMVZUSFMLIKRAE-INIZCTEOSA-N 561.449 4.599 30 40 KJEB COc1c2c(c(Br)c3c1OCO3)CCN(C)C(C(=O)c1ccc(NC(=O)CN3CCCCCC3)cc1)=C2 524730194 ZCZYQRVFXXWQNG-UHFFFAOYSA-N 570.484 4.713 30 40 KJEB biogenic CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@@H](C)C(=O)OCC)c(OC)c1 1531227202 YSRYJBIETRLHLC-SSVJFZKPSA-N 560.445 4.731 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc(OC)c1O[C@@H](C)C(=O)OC 1531285050 DXNDVIDKWKWGHT-UQJRAWQTSA-N 581.261 4.705 30 40 KJEB 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(=O)CC)C[C@@]21C 1570001130 MWHBGLRGUXAGHT-YBCXIAHWSA-N 560.659 4.778 30 40 KJEB CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12C(=O)N1c3c(cccc32)[C@@H](C)CC12CCCCC2 22828457 KUCCYHQNGJTULH-ZOKDDAQRSA-N 504.627 4.888 30 40 KJEB O=C(OC(F)(F)C(F)F)c1ccc(N2CCN(C(=O)c3ccc(OC(F)(F)C(F)F)cc3)CC2)cc1 33354896 XGXFFEHWCJXRQG-UHFFFAOYSA-N 526.380 4.900 30 40 KJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2cc(Br)c(O)c(OC)c2)nc1C 97970581 RJXXYXCZPUEQDX-PRWKNARSSA-N 615.458 4.821 30 40 KJEB COc1cc([C@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)ccc1O 102052614 XNAXJMSWLTYVPO-PPHZAIPVSA-N 539.588 4.855 30 40 KJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(OC)c(OC)c1 102879875 UELVFVXUJMTZDZ-UUALVTFQSA-N 524.658 4.811 30 40 KJEB O=[N+]([O-])c1ccc(Oc2cccc(/C=N\Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)c2)c([N+](=O)[O-])c1 103428279 YQODQMWPDPCCIB-IMRQLAEWSA-N 547.576 4.907 30 40 KJEB C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(F)cc1)C(C(=O)OCC)=C(c1ccccc1)N=2 103783779 IAZALPLUEPTSOM-KJANZVAVSA-N 540.616 4.640 30 40 KJEB 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(=O)CC)C[C@@]21C 118922629 MWHBGLRGUXAGHT-DEUAAYBFSA-N 560.659 4.778 30 40 KJEB Cc1cccc(N=C2NC(=O)/C(=C/c3cc(I)c(OCC(=O)O)c(I)c3)S2)c1 408776751 YORSQLQSEOIZPC-NVNXTCNLSA-N 620.206 4.559 30 40 KJEB C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)cc1[N+](=O)[O-] 408834589 WOVLKBFJRAXJMK-WLJFKGHSSA-N 618.893 4.687 30 40 KJEB 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(I)c1 408957394 SVGBMYOPUTWNJK-RILWXKFZSA-N 823.435 4.851 30 40 KJEB Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3c(C)n(Cc4ccccc4C#N)c4ccccc34)C2=O)cc1 409023023 BDQIQZUGLUGZKY-CVKSISIWSA-N 503.562 4.710 30 40 KJEB COc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OC 409163872 YYDFNXMILAIZBS-QFEZKATASA-N 529.574 4.829 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1ccccc1C#N 409288838 JMHUBNVBKKQIHA-UHFFFAOYSA-N 518.327 4.709 30 40 KJEB COC(=O)[C@H](C)Oc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409300676 YCFCLMWKVVGZDN-HNNXBMFYSA-N 512.950 4.828 30 40 KJEB COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1OCC#N 409304443 KDUWRZADMKKRRB-UHFFFAOYSA-N 595.235 4.854 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)OCC)c(OC)c1 409319166 BIRJHQNXIMWVMR-MRXNPFEDSA-N 530.419 4.723 30 40 KJEB N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@H]4CCO4)CC3)n2)c(F)c1 1777699057 HYBAKUMPISVZQP-XMMPIXPASA-N 555.610 4.888 30 40 KJEB Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(c3cccc(Cl)c3)CC2)cc1 2194910 YVXAYPYOZALBJZ-RUZDIDTESA-N 518.042 4.957 30 40 KJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC 20219542 QCQNRELOTKYZTL-AREMUKBSSA-N 510.631 4.801 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2cccc(OCC)c2)nc1C 53339833 QKHKOMYQGDOTPZ-JOCHJYFZSA-N 550.589 4.581 30 40 KJEB O=C(Nc1ccccc1)O[C@@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 82175019 AVTIEDKYBAUKNE-NFAPWKBDSA-N 662.629 4.725 30 40 KJEB CC(=O)c1cccc(N2Cc3ccccc3/C2=N\C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c1 97979361 JIGJFMXLCUQOFU-LAPDZXRHSA-N 607.688 4.787 30 40 KJEB CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N/c3ccc(F)cc3)S2)cc1 100144546 WTFFHUKUNDHLRM-UCSRTCPSSA-N 549.580 4.892 30 40 KJEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)cc1OCC 101310377 IWBAWVDTNGVDFC-DZTJFIFISA-N 526.589 4.990 30 40 KJEB COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)ccc1OCc1ccccc1 102592846 NYIYQMFJOCCTDQ-CJJGVWJISA-N 571.611 4.832 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C 112264274 HTKILWXGEJVSBH-OAQYLSRUSA-N 528.034 4.674 30 40 KJEB 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(OCC)c1 408948468 KIIRUGFEYDDYFE-CERVVBPASA-N 722.593 4.819 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3OCc3ccc(C#N)cc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 409142204 CEAQVEYAKHIYNF-ITNPZBTBSA-N 613.139 4.968 30 40 KJEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1 409245859 ZYNDRSAZODRWPZ-PCLIKHOPSA-N 585.613 4.631 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(=O)Nc1ccc(F)cc1 409285589 UJDKKENUSWLULC-UHFFFAOYSA-N 552.404 4.572 30 40 KJEB CCOC(=O)COc1ccc(Br)cc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409287240 ZNBCQGXCLWOEEX-UHFFFAOYSA-N 551.235 4.869 30 40 KJEB Cc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(C)n1-c1ccc(OCC(=O)Nc2cccc(F)c2)cc1 409342970 CKXXUYUCJQKASH-UHFFFAOYSA-N 525.540 4.548 30 40 KJEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(OCc2ccccc2)cc1)c1ccc(Cl)cc1 8440901 LMXGQPLMFWHRSQ-MHZLTWQESA-N 533.024 4.830 30 40 KJEB COc1ccc(NC(=S)/N=C(\NCCc2c[nH]c3ccc(OC)cc23)Nc2nc(C)cc(C)n2)cc1 18063625 PJBCENRCEMEZRX-UHFFFAOYSA-N 503.632 4.589 30 40 KJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2cccc(Br)c2)cc1 20229269 TZKANLBQTMYQMY-QFIPXVFZSA-N 501.421 4.768 30 40 KJEB C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)COc1ccc(I)cc1 22257854 PTOLYWHDHNQZOH-UHFFFAOYSA-N 509.731 4.588 30 40 KJEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)OC)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 70692222 HVAIVUWZBFGAEB-ZOEHSWIYSA-N 532.681 4.717 30 40 KJEB CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1 97960313 CFPAPMINBWVLBB-XIEXQXBSSA-N 591.642 4.739 30 40 KJEB CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2CCc2ccccc2)cc1 100142424 NGCPMBSZVAIOPH-VYBVFNFSSA-N 545.617 4.765 30 40 KJEB CCCCCCCOc1ccc(/C=c2/sc3nc([C@@H]4COc5ccccc5O4)nn3c2=O)cc1OC 100859736 NHFOUPYGTYKZNT-JECJHWOISA-N 507.612 4.569 30 40 KJEB COc1cccc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2CCCN(C)C)c1 102879756 NXHPRURSAQSFNP-DFXXOVSGSA-N 514.622 4.956 30 40 KJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 102927037 JCZHWIFLGQBWIR-CZNAVJSXSA-N 503.599 4.971 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1c(C)cccc1C 107899472 LSJYEAQEWDOYAX-UHFFFAOYSA-N 514.449 4.504 30 40 KJEB C=CCOc1c(I)cc(I)cc1/C=C1/C(=O)NN(c2ccc(I)cc2)C1=O 150412268 UNQYFMZNMSRKNW-DHDCSXOGSA-N 698.036 4.527 30 40 KJEB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C4(C#N)CC4)cc3)c(C)c2)cc1 222808647 ANDXAYLDSWYDKK-UHFFFAOYSA-N 505.596 4.767 30 40 KJEB CCOc1cc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1ccccc1C#N 408570097 YVXCUVQXHYBATJ-HVZWKLCKSA-N 524.577 4.590 30 40 KJEB CCOc1ccc(N=C2NC(=O)/C(=C/c3cc(I)c(OCC(=O)O)c(I)c3)S2)cc1 408777722 GWXYKPGCGKMKPL-SXGWCWSVSA-N 650.232 4.650 30 40 KJEB C#CCOc1ccc2ccccc2c1/C=c1\sc2n(c1=O)[C@H](c1ccc(O)c(OC)c1)C(C(=O)Nc1ccccc1)=C(C)N=2 408816896 KGSBDDMYEPBHIC-GONGWJOBSA-N 601.684 4.753 30 40 KJEB COc1cc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)ccc1OCC(=O)O 408916648 FPIYSDXJNJVWJL-OBVRBEPISA-N 518.547 4.661 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(OC)c(OCc2ccccc2F)cc1Br 408959018 XYAYWHBYMHQSSE-HPESDRNWSA-N 701.546 4.696 30 40 KJEB CCOc1cc(/C=C2\C(=O)ON=C2C)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1 409091303 PGAZKEHVBKICOD-NVNXTCNLSA-N 500.754 4.585 30 40 KJEB CC(=O)Oc1c(Cl)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409273930 AIGSZGWAYJJBEW-UHFFFAOYSA-N 521.755 4.826 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC(=O)OC(C)C 409286811 QUNHVNWJLHBPLB-UHFFFAOYSA-N 551.235 4.697 30 40 KJEB CCOC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409302565 GKJOTFAWJWSFKM-UHFFFAOYSA-N 512.478 4.542 30 40 KJEB COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1C 409306842 QWHIOFCKGUYLBC-UHFFFAOYSA-N 510.348 4.674 30 40 KJEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)ccc1O[C@H](C)C(=O)O 409331661 HDWUPBMXMYXZPV-OAHLLOKOSA-N 528.403 4.949 30 40 KJEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCc1ccccc1F 409352275 UYAIYIVCPVFQFQ-UHFFFAOYSA-N 559.335 4.706 30 40 KJEB Cc1nc(-c2ccc(/N=C/c3ccc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)cc3Cl)cc2)c(C)s1 1655577 GEWVCOXNLMXOPG-WGOQTCKBSA-N 586.157 4.590 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1sccc1C 9993464 SRPKLZMSITXYEU-WNOPAQSVSA-N 509.624 4.779 30 40 KJEB CCCCCCCCCCCCCCCCCC1=NCCN1CCN(CS(=O)(=O)O)CS(=O)(=O)O 73198514 QGJRYFLZEOBYTP-UHFFFAOYSA-N 539.805 4.955 30 40 KJEB CCCCCCCCNC(=O)c1cn(CC)c2cc(N3CCN(C(=O)c4ccco4)CC3)c(F)cc2c1=O 97949676 HBQCLKMNPPHSBX-UHFFFAOYSA-N 524.637 4.806 30 40 KJEB COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc(Br)c1O 97953133 LJXUTJCXIZBJHB-WHEQGISXSA-N 540.366 4.858 30 40 KJEB CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(OC)cc3)N(Cc3ccc4c(c3)OCO4)C2=O)cc1 97960272 KTNOTSGYGQDKSE-WNFIAYLZSA-N 561.616 4.761 30 40 KJEB CCCCCN1C(=O)/C(=N/Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[N+](=O)[O-])c2ccccc21 97980690 YEZTVVBYUFSMNZ-AZPGRJICSA-N 537.598 4.757 30 40 KJEB CCOc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc(I)c1OCC 100225917 LJBIKLNANVSRBE-ZVHZXABRSA-N 505.356 4.637 30 40 KJEB CCOc1cccc([C@@H]2C(C(=O)c3cc(Br)ccc3O)=C(O)C(=O)N2CCCN(CC)CC)c1 100992280 SGDKCGFYAFDMMV-HSZRJFAPSA-N 531.447 4.864 30 40 KJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(F)cc2)cc1 102485891 IRUIXPPCXIAMGZ-YDJIHCHBSA-N 510.543 4.792 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C 112263872 BQTMOSCZNBXVBO-JOCHJYFZSA-N 542.061 4.762 30 40 KJEB CC(=O)[C@H]1CC[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@]12C 118918163 KGCTXKCLVFUXGT-BMXXUPNDSA-N 630.786 4.937 30 40 KJEB COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(I)c1OCC(=O)Nc1ccccc1 408593365 PKPOUAYAVLVYJR-DHRITJCHSA-N 561.332 4.776 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OCc3ccc(C#N)cc3)c(=O)n2[C@H]1c1cccs1 408770065 SHEWOIITAXCPGT-QARYAGPDSA-N 576.099 4.964 30 40 KJEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC 408780512 CODSPDBYKXLWJT-MHWRWJLKSA-N 552.752 4.575 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)cc(OC)c1OCc1ccc(F)cc1 408949460 LOOLLNSMHIRRHT-PIWJFTSUSA-N 701.546 4.696 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(OCC#N)ccc4ccccc34)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 409032884 JRXGEAHXJJVVDS-JLHDDXNDSA-N 597.693 4.650 30 40 KJEB Cn1c(O)c(C(c2cc(Cl)c(OCc3ccccc3C#N)c(Br)c2)c2c(O)n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S 409068010 GTOWBAIHJYSDAP-UHFFFAOYSA-N 677.002 4.678 30 40 KJEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1cccc(I)c1 409082709 TXLISKBOBADPAN-FQFCRJGYSA-N 504.327 4.517 30 40 KJEB CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Cl)c1OCC(N)=O 409279671 JKMUMYMGOWNGLV-UHFFFAOYSA-N 516.941 4.608 30 40 KJEB CCOC(=O)COc1c(I)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OCC 409292989 GHTCQTQGWOBUJB-UHFFFAOYSA-N 628.261 4.549 30 40 KJEB CCOc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(c3ccc(F)cc3)CC2)cc1OCC 6150904 VGYNONCJQGYIOB-AREMUKBSSA-N 582.680 4.859 30 40 KJEB CCOc1cc(/C=C2/S/C(=N/c3ccccc3)N(CC)C2=O)cc(I)c1OCC(=O)O 8452000 ILZAURQAKJXNEM-XNJQSHTLSA-N 552.390 4.777 30 40 KJEB CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc([C@H]3C4=C(CCCC4=O)NC4=C3C(=O)c3ccccc34)cc2)cc1 100415026 XWMYQGNHZJCMAU-SANMLTNESA-N 540.597 4.714 30 40 KJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)cc1OCC 102894020 BUQRAQUJSAWRCO-TXTDGAROSA-N 529.589 4.920 30 40 KJEB C=CCSc1nnc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)s1 224217237 MLXGCPYWZUKSQX-UHFFFAOYSA-N 515.469 4.957 30 40 KJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 408553109 XKKDZXFPNBQDHG-LFVJCYFKSA-N 551.621 4.960 30 40 KJEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1Br 408776903 SGCKSIOAKDFJDE-ASZNLBCTSA-N 614.521 4.657 30 40 KJEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(I)c(O)c(OC)c2)S1 408847364 UKVREELTQBCZAV-CHHVJCJISA-N 516.744 4.559 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(Br)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 408861166 OMQLJNJMLWHKNU-WLNFRNCRSA-N 658.530 4.740 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(OCc5ccccc5C#N)c(OC)c4)c(=O)n32)cc1OCC 408936118 OJFMGTAMCIWFPU-IMLSNNMKSA-N 660.148 4.928 30 40 KJEB C=CCc1cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccc(F)cc1 408944063 GFKCHTFAMCJVOG-JQDBLDEISA-N 632.689 4.654 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)cc1OCC 408947313 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CC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c2C#N)C1 59331667 QAJOZQPZRYSLBK-INIZCTEOSA-N 527.672 4.642 30 40 KJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1 97969286 JDDCVYQXBNIJTA-VWLOTQADSA-N 590.610 4.885 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@@H]2c2cccc(OCC=C)c2)nc1C 101316436 RILRDXFUFAQYPQ-NXLSWJSLSA-N 574.611 4.757 30 40 KJEB COC(=O)[C@]1(C#N)[C@H](c2ccc(OC)cc2)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@@H]21 247820045 HOGUAOHMZSOHRS-AQWTWLKTSA-N 509.518 4.537 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(Cc4ccccc4C#N)c4ccccc34)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1 408813966 GGLZMFNSJNNNHA-PNQAETMRSA-N 648.741 4.699 30 40 KJEB C#CCOc1c(I)cc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1ccccc1Cl)C(C(=O)OCC)=C(C)N=2 408834598 LJSVAKAAPFRYHV-ZRELAVNMSA-N 697.776 4.831 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccccc3F)c(Br)c2)C(=O)NC1=S 408903791 ZDUGNPOJRZOOQX-RIYZIHGNSA-N 554.235 4.742 30 40 KJEB CCOC(=O)c1ccc(COc2c(Br)cc(/C=N\N[C@@H](O)COc3ccc([C@@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)cc2OC)cc1 408946215 IGGUMYHGXAKCHW-RHJSPPDHSA-N 755.619 4.734 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(OCc2ccc3c(c2)OCO3)c(OCC)c1 408946239 IGXIYEFJUWOFFF-QNIXPLDZSA-N 788.592 4.518 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OCC 408981791 BXWQUWHNZFIIRK-HXQACLMCSA-N 596.705 4.908 30 40 KJEB N#Cc1ccccc1COc1ccc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1I 409011871 ORVREGRNOJTLNN-WSDLNYQXSA-N 553.331 4.974 30 40 KJEB N#Cc1ccccc1COc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1Br 409203355 VRDCZXUPFGWSOF-WSDLNYQXSA-N 549.356 4.570 30 40 KJEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 409215257 WEVIJOJCGBSPGG-ZVHZXABRSA-N 560.538 4.581 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)Nc3ccccc3)c(OC)c2)SC1=S 409268340 ZCSBNMUUBCEAHJ-PDGQHHTCSA-N 519.442 4.862 30 40 KJEB COc1cc(Cl)cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c1OCC(N)=O 409284325 QYVJEKBMWCNDFR-UHFFFAOYSA-N 537.359 4.871 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 409358141 KMOTZISHMLHOBY-UHFFFAOYSA-N 504.641 4.557 30 40 KJEB COc1ccc2occ([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3cc(OC)c(OC)cc3OC)C5=O)c(=O)c2c1 524731097 KCNKBHCUVZPKHV-VOGYKZDGSA-N 556.523 4.885 30 40 KJEB biogenic COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NC2CCN(S(C)(=O)=O)CC2)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547138498 MMHOJYVGCKAOCZ-SHNLADLASA-N 693.240 4.528 30 40 KJEB biogenic COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccc(OC(F)(F)F)cc2)cc1OC 18200291 KQPKJDBUFRGCHA-XOBRGWDASA-N 501.461 4.989 30 40 KJEB CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N/c3ccccc3F)S2)cc1 100142367 WYEDKGBLHUOWKP-XMWFGAJLSA-N 549.580 4.892 30 40 KJEB Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(O)c2)cc1 102515118 RAWDOPNKBRFZAD-TXTDGAROSA-N 523.589 4.988 30 40 KJEB COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccco2)cc(Br)c1O 102538706 WTGWVHUXMNOMOE-LHRXRZTBSA-N 540.366 4.702 30 40 KJEB O=C(ON1C(=O)[C@@H]2[C@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl)c1ccc(Cl)cc1 104205088 SRERETMWXBOATE-HIGPXPFKSA-N 524.398 4.859 30 40 KJEB CCCCOc1cccc(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 226847965 YNISCSNKDQPZSB-SJTDQVLPSA-N 587.764 4.603 30 40 KJEB CCOc1cc(/C=C2/SC(=Nc3ccccc3Br)NC2=O)cc(I)c1OCC(=O)O 408749970 VPBIWOUXCYOUPF-CXUHLZMHSA-N 603.232 4.807 30 40 KJEB C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc1OCC 408806376 MVLGDMAIZMOAHO-HZHRSRAPSA-N 622.415 4.947 30 40 KJEB C=CCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1OC 408865675 DIGICFHTRZPSAL-WQRHYEAKSA-N 568.364 4.679 30 40 KJEB CCOC(=O)COc1c(Br)cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1Br 408909219 FSIVMCQCADIHHA-UKWGHVSLSA-N 501.131 4.508 30 40 KJEB C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(Br)c1OCC#N 408987540 FQQJGYRUPSGYAA-YVLHZVERSA-N 514.763 4.708 30 40 KJEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)cc1OC 409033981 GQIXIUUQHXSIQE-QTTRZTASSA-N 583.106 4.814 30 40 KJEB COc1c(Br)cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1Br 409047187 NOFPMWFVNFOVJT-UHFFFAOYSA-N 539.220 4.718 30 40 KJEB COc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c([N+](=O)[O-])cc1OCc1ccccc1 409206514 WPGPJMZYMOTQEY-VUTHCHCSSA-N 546.632 4.794 30 40 KJEB COC(=O)COc1c(OC)cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409281878 NICDNPQKNYJOOG-UHFFFAOYSA-N 607.373 4.923 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O[C@H](C)C(=O)OCC 409313195 OTAGPSLTFZELKS-OAHLLOKOSA-N 545.390 4.622 30 40 KJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Br)ccc1OCc1ccc(Br)cc1 409408844 RVIRLICUUXXHGR-LATRNWQMSA-N 530.216 4.932 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@H](C)C(=O)OCC)c(OC)c1 1531227200 YSRYJBIETRLHLC-NEZLHVBRSA-N 560.445 4.731 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@@H](C)C(=O)OCC)c([N+](=O)[O-])c1 1531339406 MSQPVEDASVLOTA-FYDYWCEBSA-N 575.416 4.631 30 40 KJEB CCOC(=O)C1=C(C)N=C2SC(/C(O)=N/c3ccc(F)cc3)=CC(=O)N2[C@H]1c1cc(OC)c(OC)c(OC)c1 1442303 NVPRZSNSYOTZOM-QHCPKHFHSA-N 555.584 4.847 30 40 KJEB CCOc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O 9985766 JXWJBPDULVOJNO-DGUDUIIESA-N 509.624 4.936 30 40 KJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Br)c2)cc1Cl 20228681 OCTBDQUVBIQBKK-HXUWFJFHSA-N 507.812 4.641 30 40 KJEB CCOc1cccc(NC(=O)C[C@H]2S/C(=N\c3ccc(OC)cc3)N(Cc3ccc4c(c3)OCO4)C2=O)c1 97960285 UGNABRPMKWZPQU-DXWCKFLSSA-N 533.606 4.983 30 40 KJEB CCc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCN2CCOCC2)cc1 102858000 CMFDAUIHXOCCPI-QMMFTLRZSA-N 540.660 4.890 30 40 KJEB CC(C)(C)OC(=O)COc1ccc(/C=N/c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)cc1 408729864 KGLZPDIWBKHFPH-RDRPBHBLSA-N 506.624 4.905 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OCC)c1OCc1ccccc1 409074158 KQCMWKAGFJFLOS-KOEQRZSOSA-N 540.572 4.846 30 40 KJEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc1OCC 409141987 KQIUSFDUDROELG-XDHOZWIPSA-N 620.440 4.714 30 40 KJEB CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1Cl 409280906 LANQBKZLBPNROC-CYBMUJFWSA-N 506.784 4.587 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)OC(C)C)c([N+](=O)[O-])c1 409327864 XIHOXOQHGIKKQD-UHFFFAOYSA-N 610.259 4.995 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc(OC)c1OCC(=O)OC 1531319462 WQFXJSVTTPCKDR-LGXUHMPSSA-N 581.261 4.878 30 40 KJEB COc1cc([C@H](CC(=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 1547208904 FEPMCFBZMMRBAB-IHLYAVJOSA-N 705.160 4.788 30 40 KJEB biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(O)c(OCC)c1 6195975 VUEWPCHAESUNOK-WINIVTDRSA-N 507.583 4.733 30 40 KJEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(CC)CC)c1 20328084 DDHFHBGJBXDZCR-DCFHFQCYSA-N 504.627 4.885 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccc([N+](=O)[O-])c4)[C@H]3c3cccc(O)c3)c2c1 35165273 WCKQXSVYBVFABA-RUZDIDTESA-N 513.506 4.611 30 40 KJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2cccc(Cl)c2)nc1C 97955777 FKTLDHBVVRCUKA-YUNKPMOVSA-N 524.982 4.998 30 40 KJEB CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(=O)OC)cc3)C(=O)N2CCc2ccc(OC)cc2)cc1 97960365 CXVOJJZHTWFXKO-GUNNUQNISA-N 589.670 4.862 30 40 KJEB COc1cccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1 97969997 WIVFIWYEQNUYKS-PMERELPUSA-N 556.659 4.883 30 40 KJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2cccc(Cl)c2)nc1C 102528243 XNBWFNVGCOODJB-LFVOPCPISA-N 512.971 4.835 30 40 KJEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 102559547 UBUVTNFAJYNKTN-ZHHPLPSFSA-N 529.530 4.910 30 40 KJEB CC(=O)c1ccc(N2CCN(C(=O)c3sc4nc(N)c(C#N)c(-c5ccc(Cl)cc5)c4c3N)CC2)cc1 215757815 BRABQBLNSAYDID-UHFFFAOYSA-N 531.041 4.818 30 40 KJEB COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(Br)c1OCC(=O)Nc1ccccc1 408588542 BTYJULJFKGZKGQ-DHRITJCHSA-N 514.332 4.934 30 40 KJEB CCOC(=O)COc1c(Br)cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OCC 408792815 LMOVKUVAMHIPGC-QFIPXVFZSA-N 556.409 4.531 30 40 KJEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)cc(I)c1OCC(=O)O 408911172 YZWZJPLBZAPTAP-KPKCGWESSA-N 610.426 4.564 30 40 KJEB 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(Cl)c1 408959129 YJTKPTWYUIRHIK-RILWXKFZSA-N 687.533 4.791 30 40 KJEB C=CCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(I)c2)C1=O 409102562 BDHQQPDDIAKXSJ-YBFXNURJSA-N 502.333 4.964 30 40 KJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(OCc2ccccc2)c(OC)c1 409124566 JTHSFNLXMJWDNQ-FQEVSTJZSA-N 514.372 4.501 30 40 KJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OCc2ccc(C)cc2)cc1Br 409147776 NQHZZCVKRSZKDC-JOCHJYFZSA-N 528.399 4.809 30 40 KJEB COCCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(C#N)cc3)c(OC)c2)C1=O 409195992 MAAYKMUIRVTAQO-YBFXNURJSA-N 503.374 4.591 30 40 KJEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Cl)c1O[C@@H](C)C(=O)OC 409294905 POLJXBWIZGQIPO-ZDUSSCGKSA-N 536.810 4.596 30 40 KJEB CCOC(=O)[C@H](C)Oc1cc(N(C)C)ccc1C=Nn1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O 409327208 RHHVAEPUZGWHPO-IRXDYDNUSA-N 543.462 4.951 30 40 KJEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1I 409387368 WBGFIHQMOVIDLR-CXUHLZMHSA-N 649.200 4.524 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OC(C)C)cc1 1531264822 HJYFTSMXFQGJCN-VULFUBBASA-N 500.393 4.714 30 40 KJEB COc1cc2c(cc1OC)[C@H]1C/C(=N\[C@H](Cc3ccccc3)C(=O)O)C3=C(CC(C)(C)CC3=O)N1CC2 8988142 YCYOOZDOGMBHED-OGCJNXCFSA-N 502.611 4.787 30 40 KJEB CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12C(=O)N1c3c(cccc32)[C@H](C)CC12CCCCC2 22828466 KUCCYHQNGJTULH-ZQHDKMAOSA-N 504.627 4.888 30 40 KJEB CCOc1ccccc1C(=O)NC(Nc1ccc([C@@](O)(C(=O)OC)C(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F 95725701 DEAVIPAWVRHNDC-GOSISDBHSA-N 562.385 4.671 30 40 KJEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@@H]3c3cccc(O)c3)sc2c1 102894799 TUNARWOURICMIO-NXLSWJSLSA-N 530.558 4.798 30 40 KJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCN(C)C)cc1 102895544 PHEQVWKRPGZDSO-UUALVTFQSA-N 500.595 4.566 30 40 KJEB C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 108301718 KQIYWJJSHCTFGY-PKNBQFBNSA-N 561.586 4.561 30 40 KJEB COc1ccc(/C=N\Nc2nc(=Nc3cc(Cl)c(C)cc3Br)nc(N3CCOCC3)[nH]2)cc1Br 408719676 OZOBRLZKPQGEOG-ZRGSRPPYSA-N 611.726 4.815 30 40 KJEB CCOc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Br)NC2=O)cc(I)c1O 408752503 JARZQWYEKRMVDL-VIZOYTHASA-N 590.193 4.958 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(I)c(OCC)c(OC)c1 408845058 QGDVZKVXHLYMQX-FQEVSTJZSA-N 545.373 4.830 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccccc4OCc4ccccc4)c(=O)n32)cc1 408856154 PLWLASWUHXIUIU-JUNLCRQGSA-N 566.679 4.942 30 40 KJEB C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 408916075 ULSFLBLPKODQPL-LBLGWMPZSA-N 720.585 4.960 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 409069688 XAZLWKWEJYJDAR-HZHRSRAPSA-N 513.506 4.577 30 40 KJEB CCOC(=O)COc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1Cl 409293587 ITWUFFMAIKLGJQ-UHFFFAOYSA-N 520.811 4.934 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(=O)O)c(OC)c1 409304632 SEFAEPKPJFHFQG-GFCCVEGCSA-N 614.234 4.631 30 40 KJEB Cc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(C)n1-c1ccc(OCC(N)=O)cc1 409307250 UFCWDULCYUAVDN-UHFFFAOYSA-N 531.572 4.964 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCC(=O)N1CCOCC1 409314131 RLIRQTPEBPRGEM-UHFFFAOYSA-N 626.733 4.647 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O[C@H](C)C(=O)O)c([N+](=O)[O-])c1 409316579 ZOZNETDWALNJFN-GFCCVEGCSA-N 596.232 4.906 30 40 KJEB CCNC(=S)N/N=C/c1cc(I)c(OCc2ccc(I)cc2)c(I)c1 409370964 AQTCMCBFUPWWIP-LSFURLLWSA-N 691.114 4.897 30 40 KJEB N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCCC2)sc2c1CCCC2 3325471 XAIDOWOGGUJFGE-UHFFFAOYSA-N 512.701 4.916 30 40 KJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(OCc2ccccc2)cc1 8383835 UHTKJTBIAGYLNY-MHZLTWQESA-N 515.562 4.652 30 40 KJEB C=CCOc1c(Cl)cc(/C=C2/SC(=S)N(NC(=O)c3ccc(OC)cc3)C2=O)cc1OCC 9232944 IQKZXQTXAQHAQB-CPNJWEJPSA-N 505.017 4.858 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(O)c(OCC)c2)nc1C 101277426 FCLQZYVQZPAQSN-ZHHPLPSFSA-N 564.616 4.842 30 40 KJEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)cc1OCC 101310383 CNWYVSXLKIMVDM-WYNCGZBVSA-N 526.589 4.990 30 40 KJEB CCOC(=O)c1ccc(NC(=O)C(=NNc2ccc(Br)cc2)C(=O)Nc2ccc(C(=O)OCC)cc2)cc1 101334467 ZOIILCLFKDYJAD-UHFFFAOYSA-N 581.423 4.848 30 40 KJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(CC)CC)[C@H]2c2cccc(OC)c2OC)cc1Cl 102517218 CRTDTSSTYDZRLW-NXLSWJSLSA-N 531.049 4.910 30 40 KJEB CC(=O)/C(=N\Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)C(=O)Nc1cccc(Cl)c1 102949623 AXHQOZZKIXPHAB-SZXQPVLSSA-N 505.383 4.790 30 40 KJEB O=C(OCC(Cl)(Cl)Cl)N1[C@H]2C=C[C@@H](N1C(=O)OCC(Cl)(Cl)Cl)[C@]13CCC[C@@]21O3 104075296 OTNXCEZAJIBNHE-OTMMVIPVSA-N 515.004 4.531 30 40 KJEB C=C(C)COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)ccc1OC 108447775 GURRMZGELQQUSQ-INIZCTEOSA-N 532.501 4.687 30 40 KJEB biogenic COc1ccc(Cn2c(=O)/c(=C\c3c(F)cccc3F)s/c2=C(/C#N)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 150467321 WJRCPHMFEFCVQB-FOHVXRSGSA-N 662.762 4.682 30 40 KJEB N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)OC1CCN(C(=O)Nc2ccccc2)CC1 215747630 FEQZWHLSNUPQBB-UHFFFAOYSA-N 516.579 4.681 30 40 KJEB C=CCOc1c(I)cc(I)cc1/C=c1\sc2n(c1=O)[C@H](c1cccs1)C(C(=O)OCC)=C(C)N=2 408770197 UOKVCUXTMNABET-ZMUHTPIZSA-N 718.376 4.634 30 40 KJEB C#CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc(Br)cc1OC 408815506 JMUMSCPOGMAOJI-ZYSRDMNZSA-N 629.532 4.719 30 40 KJEB C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccc(C)cc4)cc3)C2=O)cc1OC 408830859 PZOYXXLGZXEHRG-OEAKJJBVSA-N 622.415 4.866 30 40 KJEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1Br 408907253 AHHQHFYZSGQWBH-FGSNJIQSSA-N 605.535 4.772 30 40 KJEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1Br 408907256 AHHQHFYZSGQWBH-LMTOTAIGSA-N 605.535 4.772 30 40 KJEB Cc1cc(Br)c(N=c2nc(N/N=C\c3cccc(Br)c3)[nH]c(N3CCOCC3)n2)cc1Cl 408972800 FULARZXISZZZQO-ROTLSHHCSA-N 581.700 4.807 30 40 KJEB C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)cc1Br 409015967 PZQJWMWUMPPUMF-ZMIGGIFCSA-N 722.452 4.922 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OCC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409090942 NXGHELGBGFFUAD-FYJGNVAPSA-N 603.500 4.997 30 40 KJEB O=C(Oc1ccccc1C=Nn1c(-c2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O)c1ccc([N+](=O)[O-])cc1 409129138 UNUJSQHWLJJECW-UHFFFAOYSA-N 535.472 4.981 30 40 KJEB CCc1nc2ccccc2c(=O)n1N=Cc1ccc(OC(=O)c2ccc(Br)cc2)c(OC)c1 409134534 UHLKNPKSNWAKTJ-UHFFFAOYSA-N 506.356 4.831 30 40 KJEB C=CCOc1c(I)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC 409305547 NQEJWYGQJPDPEX-UHFFFAOYSA-N 554.182 4.528 30 40 KJEB COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1O[C@H](C)C(=O)O 409307134 SXJKYKMRIXNDAW-GFCCVEGCSA-N 522.783 4.679 30 40 KJEB C#CCOc1c(I)cc(/C=C2\SC(=S)N(NC(=O)c3cccs3)C2=O)cc1I 409326817 DWLFWKXUKBGSBD-ZROIWOOFSA-N 652.298 4.516 30 40 KJEB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(OCc4ccccc4C#N)c(Cl)c3)C2=O)o1 409400354 PBJNTKBGGNXCNU-JMIUGGIZSA-N 526.332 4.917 30 40 KJEB C=CCc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(OCC)c1OCC(=O)Nc1ccc(C)cc1 409407341 MIHCBAFXOUYYER-UQQQWYQISA-N 511.578 4.601 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(=O)N2CCOCC2)c(OCC)c1 1531276279 BXVYGZFUGNKUEI-OKCVXOCRSA-N 650.368 4.783 30 40 KJEB CC(C)CCn1c[n+](C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)c2ccccc21 1899236 OGHMHSNMXYZDLP-UHFFFAOYSA-O 579.496 4.964 30 40 KJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C(=O)OC)cc1 2074221 SEQUMHAIXIXISU-KDYSTLNUSA-N 519.594 4.805 30 40 KJEB O=C([C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F)N1CCCS/C1=N\c1ccccc1 3380339 LXNGEUPFOHPUJD-WNMDNWPKSA-N 509.628 4.595 30 40 KJEB CCOC(=O)[C@@H]1C(=O)C2=C([C@@H](C(=O)OCC)[C@@H]1c1ccccc1)[C@H]1C(C)=NN(c3ccccc3)[C@@H]1N[C@@H]2c1ccc(O)cc1 59662874 TYFGCUCVYPVXBR-MFNMSPHUSA-N 593.680 4.897 30 40 KJEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(CC)CC)cc1OCC 97970524 MOBQHTMDBGDFHA-NDEPHWFRSA-N 552.668 4.956 30 40 KJEB COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)cc(Br)c1O 102651626 RHQIXUSJAMVBKZ-CHDCXXRXSA-N 551.393 4.504 30 40 KJEB O=C(O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(OC(F)F)cc1OC(F)F 102980583 XATPVFDRNCQOGB-LUOAPIJWSA-N 572.449 4.743 30 40 KJEB CCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3cccs3)[C@@H](C(=O)OCC)C2=O)N1 103011486 LACOWOPSHRCENE-PKKBDPGCSA-N 537.634 4.971 30 40 KJEB Cc1ccc(S(=O)(=O)O[C@H]2C[C@@H]3[C@H]4C5C6[C@H](C=C[C@@H]6[C@@H]6[C@H](OS(=O)(=O)c7ccc(C)cc7)C[C@H]3[C@H]56)[C@H]24)cc1 104290432 OZTVMUNEZMSQQH-PBPBZBQUSA-N 552.714 4.731 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1OCc1ccc(C(=O)O)cc1 408856487 KKFXWOIENQNWCF-PCLIKHOPSA-N 510.546 4.976 30 40 KJEB COC(=O)C1=C(C)N=c2s/c(=C\c3cn(Cc4ccc(C#N)cc4)c4ccccc34)c(=O)n2[C@H]1c1cc(Cl)ccc1OC 408936241 FVMPUWWJFFXWMN-IIMDPYCFSA-N 609.107 4.945 30 40 KJEB 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)cc1OCC 409030838 FRLQEWDPFBFASE-PRLWALMFSA-N 716.594 4.609 30 40 KJEB C=CCN1C(=O)N/C(=C/c2cc(OC)c(OCc3ccc(Br)cc3)cc2Br)C1=O 409139790 BOSCMVJTVINCLC-RQZCQDPDSA-N 522.193 4.878 30 40 KJEB C[C@@H](Oc1c(Cl)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-])C(=O)O 409295535 DWBZRTPGFMPKMR-LLVKDONJSA-N 551.781 4.752 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(=O)OCC)c2ccccc12 409300778 BFJGBHKJRVEBPR-UHFFFAOYSA-N 509.404 4.902 30 40 KJEB COc1cc(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1ccc(Cl)cc1 409403515 IGKNBTOXLSOEMV-LATRNWQMSA-N 515.791 4.831 30 40 KJEB C[C@H](OC(C)(C)C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1N=NC2=CC=CC(=O)[C@@H]21 644163764 CJVWTSLEDHBWRL-RBWOYHBQSA-N 530.581 4.630 30 40 KJEB CCOC(=O)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531138494 CECGKLSOIOGSOH-CWYRIDLXSA-N 545.390 4.577 30 40 KJEB O=C1C(Cl)=C(N2CCC(C(=O)N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)CC2)C(=O)c2ccccc21 1390303 BSFRNHWGAKYBGY-UHFFFAOYSA-N 567.395 4.644 30 40 KJEB O=C(C1=C2SC=C(c3ccccc3)N2CCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 3236188 FNDOSAPKCRKGJT-UHFFFAOYSA-N 517.072 4.987 30 40 KJEB CCN(CC)C(=O)[C@@H]1CCCCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(Cl)cc1Cl 6511102 WJXSADFACWQMMR-YYHBXHNPSA-N 556.472 4.759 30 40 KJEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(CC)CC)c1 20328100 DDHFHBGJBXDZCR-NFQMXDRXSA-N 504.627 4.885 30 40 KJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Br)cc2)cc1C 24081374 DENPLKNSHMKCDO-QHCPKHFHSA-N 513.432 4.852 30 40 KJEB COC(=O)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 35164233 DFJFGZVCAXTNSA-DEOSSOPVSA-N 516.575 4.846 30 40 KJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102876289 LFDUZZGYWOXELK-TXTDGAROSA-N 536.669 4.573 30 40 KJEB CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=C(C(=O)c4ccccc4)C=CN2[C@H]3C(=O)c2ccc(Cl)cc2)cc1 253486996 CDSGCMRIHZXVSV-WXIAYYLYSA-N 550.998 4.921 30 40 KJEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc(I)c1OCc1ccccc1 408722052 CPXJLKSVWOOOOC-XZROLAFYSA-N 568.411 4.800 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cccc(OCc5ccc([N+](=O)[O-])cc5)c4)c(=O)n32)cc1 408854536 HUJPPRBVPHGGSD-DDBFQISPSA-N 611.676 4.850 30 40 KJEB CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=Nc3ccc(OCC)cc3)NC2=O)cc1OCC 408955077 VWZVRIWIZYDZDM-DEDYPNTBSA-N 504.992 4.971 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OC)c1OCc1ccc(C)cc1 409073173 XXLSSCNERCCLLV-PCLIKHOPSA-N 540.572 4.764 30 40 KJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(OCc2cccc(F)c2)c(OC)c1 409134168 NXEJDIHLIVHFOV-HXUWFJFHSA-N 532.362 4.640 30 40 KJEB COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(OC)c(OC)c3OC)CC(=O)O4)C2=O)cc1OC 604404987 NNGLJJDHUQJQBB-QRAWFLTRSA-N 518.518 4.787 30 40 KJEB biogenic CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc(Cl)c(OCC(N)=O)c(Br)c1 1531155953 CUOPUNQNVDHVPZ-WMDMUMDLSA-N 570.669 4.619 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc(OC)c1OCC(=O)N1CCOCC1 1531256722 XZAKWNQBWXJALQ-ZJIVOUCISA-N 636.341 4.563 30 40 KJEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)cc1OCC 20519237 ZNKDUIAOVDXNEO-XHCCPWGMSA-N 522.642 4.728 30 40 KJEB O=C(CSc1nc2ccc(/N=C/c3cc(Br)ccc3O)cc2s1)NC[C@H]1CCCO1 59474834 MTQIXNFOYVVZDR-GENGVREBSA-N 506.447 4.902 30 40 KJEB CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@@H](CC(=O)O)C(=O)O)C2=O)cc1OC 101015043 BUIXKZJJJUVVIA-PLXAGUBRSA-N 509.646 4.952 30 40 KJEB COc1cc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2CCCN(C)C)cc(OC)c1OC 102863571 KJKKEOKWFZNVMT-MIOXIQPJSA-N 574.674 4.973 30 40 KJEB O=C(C1=C[C@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 103526520 RGLJPLOSORMVDC-ROXDYWFKSA-N 526.951 4.857 30 40 KJEB N#Cc1c(N2C(=O)C[C@H](Sc3ccc(NC(=O)CCC(=O)O)cc3)C2=O)sc2c1CCc1ccccc1-2 113563818 SNGFONLXENMJIA-NRFANRHFSA-N 531.615 4.613 30 40 KJEB CCOC(=O)C[n+]1cccc(C(=O)CC2(O)C3(Cl)[C@@]4(Cl)C5(Cl)C(Cl)(Cl)C6(Cl)[C@]4(Cl)C2(Cl)[C@@]6(Cl)[C@@]53Cl)c1 150394536 HWCPXKVHFAKJBO-WIMUIYSESA-N 698.876 4.904 30 40 KJEB N#Cc1cc(NC(=O)CSC2=NC(N)=N[C@H](c3ccc(F)cc3)N2)ccc1Cc1ccc(NC(=O)CSC2=NC(N)=N[C@H](c3ccc(F)cc3)N2)cc1C#N 150426021 CCYXYSBRHVXGKC-LQJZCPKCSA-N 776.859 4.588 30 40 KJEB N#CCc1ccc(NC(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 226066529 NLECLZASEVPQNN-UHFFFAOYSA-N 532.847 4.998 30 40 KJEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(OCC)c1OCc1ccc(Cl)c(Cl)c1 408595982 YLEMKAWMNPRICP-VXLYETTFSA-N 505.354 4.677 30 40 KJEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCc1ccc(Cl)cc1 408724862 MGAHDOXVIGELJS-QWTNGGBXSA-N 515.791 4.831 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(-c5ccc(F)c([N+](=O)[O-])c5)o4)c(=O)n32)cc1 408851268 ATSBJBAWNGXDTE-ZGOFBEGVSA-N 589.601 4.670 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(OC)c(OCC)cc2Br)C1=O 409054861 WBLMIRAVSSAROR-UNOMPAQXSA-N 532.412 4.718 30 40 KJEB CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(Br)c1OCc1ccccc1C#N 409210921 HMCDNHSAUFIGAD-FSJBWODESA-N 593.409 4.969 30 40 KJEB COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)cc1OC(C)=O 409277671 CGTPREMSHOTDTJ-UHFFFAOYSA-N 537.208 4.861 30 40 KJEB COc1cc(Cl)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c1OCC(=O)O 409280112 JKINWOLMGOZNJV-UHFFFAOYSA-N 533.924 4.826 30 40 KJEB COC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409306702 RKTVTBHVRHKUMF-CYBMUJFWSA-N 536.810 4.767 30 40 KJEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccc(Cl)cc1Cl 409357863 RVNWHBCICIIKQE-UHFFFAOYSA-N 515.309 4.787 30 40 KJEB CCNC(=S)N/N=C/c1cc(Br)c(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 409371645 FUUVMLDKCHKZLV-ZVBGSRNCSA-N 516.215 4.517 30 40 KJEB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1OCc1ccc(C)cc1 409400972 WSCNNSRLXIAYOK-UCQKPKSFSA-N 516.550 4.784 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)ccc1O[C@@H](C)C(=O)O 1531244806 DQNDSXSYUNYKLI-ZFILKEQLSA-N 537.208 4.608 30 40 KJEB CCOc1c(OC)cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531340573 KAQCRSRZXCIQML-LFWZTCNZSA-N 503.353 4.870 30 40 KJEB COc1cccc(/C=N\n2c(-c3ccccc3)nc3ccccc3c2=O)c1OCC(=O)Nc1ccccc1 1531382677 FWFIWPLSDDJQAB-DXJNIWACSA-N 504.546 4.972 30 40 KJEB COc1cccc(NC(=O)C[C@@H]2S/C(=N/N=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)NC2=O)c1 8722401 DNGBDCGAJCDKIX-MMOHFDRGSA-N 510.660 4.946 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@@H]2c2ccccc2)nc1C 9379781 OAYHKHNEBRSVCU-NRFANRHFSA-N 504.564 4.894 30 40 KJEB Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)Cc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21 101313167 DZXHVNWIQDMSPJ-KQELZWPXSA-N 527.893 4.563 30 40 KJEB COc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1 102983843 LYUJFKBSIXHINL-CVKSISIWSA-N 583.608 4.643 30 40 KJEB C=CCn1c(C)c(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 103602313 XKWWIXFNURGEPJ-GTWFGUSFSA-N 532.065 4.901 30 40 KJEB COc1cc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2Cc2cccnc2)ccc1O 104199605 YILRLWUHQCPXFQ-CZNAVJSXSA-N 502.567 4.761 30 40 KJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 408702995 ZLUQJTFVUKOWHJ-FQEVSTJZSA-N 503.349 4.751 30 40 KJEB CCOC(=O)c1ccc(COc2c(I)cc(/C=N\N[C@@H](O)COc3ccc([C@@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)cc2OC)cc1 408950669 MLMDPJHVVIBSSJ-RHJSPPDHSA-N 802.619 4.576 30 40 KJEB C#CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1Br 408984202 PZRFFJSXCJIIBG-AUWJEWJLSA-N 552.606 4.852 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)OC(C)C 409311401 GGPLURMSHKCDEI-UHFFFAOYSA-N 565.808 4.886 30 40 KJEB CC(=O)Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409313772 DAYLOQDYSJNNTR-UHFFFAOYSA-N 513.348 4.922 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@H](C)C(=O)O)c([N+](=O)[O-])c1 409321059 GLFACFZSYZNWBP-NWDGAFQWSA-N 551.781 4.968 30 40 KJEB Cc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(C)n1-c1ccc(OCc2ccc(C(=O)O)cc2)cc1 409366199 ZSNDPHMGRPMNJD-UHFFFAOYSA-N 508.534 4.669 30 40 KJEB Cc1c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)cnn1-c1ccccc1 1451660 GRFZGRQNORWXNN-NDEPHWFRSA-N 542.680 4.779 30 40 KJEB O=C1/C(=N\S(=O)(=O)c2cccs2)C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)=C(O)c2ccccc21 6142891 BVOQOXJSNXOPHE-ANYBSYGZSA-N 547.580 4.842 30 40 KJEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@H]3c3ccc(N(C)C)cc3)cc2)c1 8914742 VZXZLYLCAGTGPV-MUUNZHRXSA-N 513.638 4.780 30 40 KJEB COc1ccc(CN2C(=O)[C@@H](CC(=O)Nc3ccc(C(=O)O)cc3)S/C2=N\c2ccc(OC)cc2)cc1 9850644 MCMDLGOVAQYHHF-JIDDHEAESA-N 519.579 4.563 30 40 KJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(C)c1 19892724 KAPFFIGKABQADT-RBISFHTESA-N 505.611 4.954 30 40 KJEB COC(=O)c1ccc([C@H]2C(C(=O)Cc3ccccc3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 35164335 QOGAAPLLJXWUKW-NDEPHWFRSA-N 524.573 4.713 30 40 KJEB COC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(F)cc1 100160498 LWZZVZKWLHTMEE-LGPLSSKUSA-N 556.590 4.581 30 40 KJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCN(C)C)cc1OC 102864683 FMEUGRKVXXOSBT-MIOXIQPJSA-N 544.648 4.965 30 40 KJEB O=C(C1=C[C@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 103512616 DQQVYCFENVLXHV-ASDGIDEWSA-N 526.951 4.857 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 103863398 CNKZYVGJCOHNOK-LBLGWMPZSA-N 582.678 4.518 30 40 KJEB CCOC(=O)COc1cc(Br)c([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OCC 408794325 RYCWGVYBBJNSFF-HSZRJFAPSA-N 556.409 4.531 30 40 KJEB CCOC(=O)C1=C(C)N/C(=C/c2ccc(CN(Cc3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)o2)C1=O 408871960 IIZCKUADZYGTIA-BUVRLJJBSA-N 541.025 4.674 30 40 KJEB Cn1c(O)c(C(c2cc(Cl)c(OCc3ccccc3C#N)c(Cl)c2)c2c(O)n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S 409100356 VJNPWZFKIMRUNE-UHFFFAOYSA-N 632.551 4.569 30 40 KJEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c(OCC(=O)O)c(OC)c2)cc1C(C)C 409283255 RTIGBPKMRJMALR-UHFFFAOYSA-N 545.592 4.867 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC(=O)OC(C)C 409307343 SLRUEWRPJCUUIM-UHFFFAOYSA-N 596.232 4.605 30 40 KJEB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccccc2)[C@@H]2C(=O)N(c3sc4c(c3C#N)CCC4)C(=O)[C@@H]12 409334745 MCOSAYFJBLBFIU-NRVHTZAHSA-N 506.583 4.939 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 409350651 SENCVBDXFTVFNC-UHFFFAOYSA-N 527.931 4.936 30 40 KJEB O=c1c2ccccc2nc(O)n1N=Cc1cc(I)c(OCc2ccc3c(c2)OCO3)c(I)c1 409357174 JHZKLGOKLATCLV-UHFFFAOYSA-N 667.197 4.501 30 40 KJEB COc1ccc(CCOc2cc([C@@H]3C4=C(C[C@@H](C)[C@]5(Oc6c(Cl)c(OC)cc(OC)c6C5=O)C4=O)Nc4c3c(=O)n(C)c(=O)n4C)ccc2OC)cc1 604404379 MKTSCHCRHYIRPY-FMIPEZKYSA-N 744.197 4.828 30 40 KJEB biogenic COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCc2noc([C@@H]3CCC(=O)N3)n2)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547138230 CIFQKOFAHPZSCU-IVHODHGVSA-N 697.166 4.638 30 40 KJEB biogenic O=C1C=C(Nc2ccc(S(=O)(=O)c3ccc(NC4=CC(=O)C(=O)c5ccccc54)cc3)cc2)c2ccccc2C1=O 1714466 WMCLNLNJZAMGES-UHFFFAOYSA-N 560.587 4.956 30 40 KJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1Cl 2727224 PFWMZGLTILZAEV-WXTAPIANSA-N 512.002 4.908 30 40 KJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@H]2c2ccc(OC)cc2)nc1C 9557321 OWQSDZZWHNFPID-HXUWFJFHSA-N 504.520 4.776 30 40 KJEB COc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCCN(C)C)cc1OC 13451438 VOKJQOORQUHQEA-SANMLTNESA-N 510.631 4.577 30 40 KJEB CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3)CC(=O)N2Cc2ccc3c(c2)OCO3)cc1 100824337 KRBOXIBMWJLNTL-LKIAPMPTSA-N 531.590 4.753 30 40 KJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(O)c(OC)c1 102705224 ADDXCTMBNOOKER-ONQGDUAMSA-N 517.578 4.746 30 40 KJEB C=C(C)COc1ccc([C@H](CC(=O)OC)c2c(O)cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)cc1 108448225 LOBYOIOQWCHLJH-SFHVURJKSA-N 534.517 4.638 30 40 KJEB biogenic C=CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1OC(C)C)C(C(=O)OCC)=C(C)N=2 111495698 PFNNCMAYRWSXTQ-SJJVXOANSA-N 597.531 4.913 30 40 KJEB CCOC(=O)[C@@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccc(OC(C)=O)cc2)[C@@H]1c1ccc(OC(C)=O)c(OC)c1 227241336 QMHDHWVBSKKDIG-YIRKGERQSA-N 594.620 4.870 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccccc4OCc4ccccc4)c(=O)n32)cc1 408856158 PLWLASWUHXIUIU-RMNLPTLGSA-N 566.679 4.942 30 40 KJEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCc1ccc(Br)cc1 408867138 KBABQYBKKFJETE-CYWGXJPHSA-N 560.242 4.940 30 40 KJEB CCOC(=O)c1ccc(COc2ccc(Br)cc2/C=N\N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1 408952269 NUMKFVAVAMLQKL-UQEURQQOSA-N 725.593 4.725 30 40 KJEB COc1cc(/C=C2\SC(=Nc3ccc4c(c3)OCO4)N(C)C2=O)ccc1OCc1ccc(C(=O)O)cc1 408968420 YTAOENTVLBCOHS-OHJGZOTISA-N 518.547 4.935 30 40 KJEB CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(I)c2)C1=O 409104587 FXBCURMCRPXNJE-KEBDBYFISA-N 562.385 4.730 30 40 KJEB COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OC(C)=O 409282266 PFNCSHKWROBNFG-UHFFFAOYSA-N 528.477 4.543 30 40 KJEB COC(=O)[C@H](C)Oc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Br)cc1OC 409288491 AKLFEXBMXGEUCC-ZDUSSCGKSA-N 581.261 4.876 30 40 KJEB C[C@@H](Oc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Br)cc1[N+](=O)[O-])C(=O)O 409294721 BOJPCOQYHYZNCP-LLVKDONJSA-N 596.232 4.861 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1OCC(=O)Nc1ccccc1F 1531188349 MLZVUQITYVGUSH-IPPBACCNSA-N 553.388 4.769 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCc2ccc(S(N)(=O)=O)cc2)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547138936 IEODZBJDEVLQQE-UFNPPLJESA-N 701.219 4.952 30 40 KJEB biogenic Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-] 8686641 VDKLVZLILONIGN-TURZUDJPSA-N 545.625 4.936 30 40 KJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1C 19892483 SISMTDKROVXUFI-PIKZIKFNSA-N 505.611 4.954 30 40 KJEB COc1cc(/C=C/C(=O)ON2C(=O)CCC2=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 97942976 BEELCRSROKQNKL-XVNBXDOJSA-N 529.170 4.964 30 40 KJEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)ccc1OCc1ccccc1 102858331 BOALVHIJPXEHQI-PLQDCEFPSA-N 598.696 4.742 30 40 KJEB CCOc1ccccc1/N=C1/S[C@H](CC(=O)Nc2ccc(OC)c(Cl)c2)C(=O)N1C[C@@H]1CCCO1 102961517 KJMDSUDGFOBMEL-JICIJDFBSA-N 518.035 4.887 30 40 KJEB COc1ccccc1[C@@H]1[C@@]2(C#N)CN(CCc3ccccc3)C[C@@]1(C#N)C1=NCN(CCc3ccccc3)CN1C2=S 103519084 SQHTUMNMNFORBC-JGEAEGMWSA-N 574.754 4.872 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1[C@H](C)NC(=O)c1ccccc1F 107621914 KHDFINVWJOPJMM-AWEZNQCLSA-N 518.412 4.588 30 40 KJEB Cc1cccc([C@@H]2N=C(N)N=C(SCC(=O)Nc3ccc(Cc4ccc(NC(=O)CSC5=NC(N)=N[C@H](c6cccc(C)c6)N5)cc4C#N)c(C#N)c3)N2)c1 150426317 YQTGSNMWLSMBGU-HJWAMQHWSA-N 768.933 4.926 30 40 KJEB CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCCN(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 263607748 SIECRDOTOVEZDW-KYNKYZIXSA-N 836.980 4.726 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccc5[nH]c6ccccc6c5c4)c(=O)n32)cc1 408855313 LTFVMYOJBLWXNK-PQRKSKNISA-N 549.652 4.998 30 40 KJEB C#CCOc1c(I)cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc1OC 408927978 ZEFZERMVCGJLIY-UHFFFAOYSA-N 531.390 4.745 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCc2ccccc2)c(OC)c1 408947385 JCRXXAHMNFZKKO-ICFTWWIISA-N 683.556 4.557 30 40 KJEB C=CCOc1c(I)cc(/C=C2\NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC 409094459 FLJZQFDGJAPNPA-SXGWCWSVSA-N 510.715 4.615 30 40 KJEB CCOc1ccc2ccccc2c1/C=C1/S/C(=N\c2cccc(C(=O)N3CCOCC3)c2)N(C)C1=O 409174559 NPCGPOXHMLEXCZ-VXQSOKKJSA-N 501.608 4.945 30 40 KJEB CCOC(=O)COc1cc(N(C)C)ccc1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O 409301773 DMVKWFWNJRBKDT-UHFFFAOYSA-N 540.576 4.708 30 40 KJEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1OCc1ccccc1 409405608 ICDVVYKBSKHUCQ-STEAMIEHSA-N 515.791 4.831 30 40 KJEB C=CCc1cc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@@H](C)C(=O)OC 1531310442 WDIDNUOHLVIOHK-SSVJFZKPSA-N 542.430 4.671 30 40 KJEB COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)/C(=N/c3ccc(F)cc3)S2)cc1 9216484 GOTRCGUECHXQTQ-DQHMDIJASA-N 505.571 4.815 30 40 KJEB CCOc1cc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCCN(C)C)ccc1O 9312960 PHOZGHPFRZUXNC-CZNAVJSXSA-N 510.631 4.508 30 40 KJEB COc1ccc(CN2C(=O)[C@H](CC(=O)Nc3cccc(C(=O)O)c3)S/C2=N\c2ccc(OC)cc2)cc1 9850638 RDMYDEJUAWJVKH-GDHFJQHYSA-N 519.579 4.563 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2cccc(OC)c2OC)nc1C 53306235 IDUMHRFFNVWDKY-NRFANRHFSA-N 552.605 4.745 30 40 KJEB COc1cccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)c1 59091424 HWBRQHGLEIRWGX-SANMLTNESA-N 527.533 4.914 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc(OC)cc2)nc1C 97955616 KBJQNQREFZEEHH-PEBXRYMYSA-N 534.590 4.743 30 40 KJEB C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cc(Cl)ccc1C 106421904 KLWHTSUOXFXIPE-DHZHZOJOSA-N 542.061 4.504 30 40 KJEB C=CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(O)c(OC)c1)C(C(=O)Nc1ccccc1)=C(C)N=2 408809726 IRDHWFLAQWGXSX-ASZNLBCTSA-N 632.536 4.915 30 40 KJEB C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC 408818440 XZHWNLHNWAPSQX-PKYOQBLNSA-N 674.573 4.674 30 40 KJEB COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)cc(I)c1OCC(=O)O 408870123 VFVZXHYBLUURLH-PXNMLYILSA-N 558.781 4.617 30 40 KJEB C=CCc1cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccc(F)cc1 408944062 GFKCHTFAMCJVOG-ABNPQKIUSA-N 632.689 4.654 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(OC)c(OCc2cccc(C)c2)cc1Br 408958928 XJPMTNDRXXTEHS-DOHLSTTDSA-N 697.583 4.866 30 40 KJEB C=CCc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(=O)O 409287451 VLEPXEAKBZQERX-UHFFFAOYSA-N 542.430 4.929 30 40 KJEB NC(=O)COc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1I 409299751 VCRWHCZSUFGPSX-UHFFFAOYSA-N 643.235 4.923 30 40 KJEB COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3coc5ccc(OC)cc5c3=O)CC(=O)O4)C2=O)c(OC)c1 524732023 UCCOKWQYTRMQNS-RIBIIGLNSA-N 526.497 4.876 30 40 KJEB biogenic CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OCC)c(O[C@H](C)C(=O)OCC)c([N+](=O)[O-])c1 1531292525 QPKHMDDISKPXPN-PJAVDKHJSA-N 575.416 4.631 30 40 KJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OCCOc3ccccc3C)cc2)o1 9241127 ZWHHMYQAYGVYQP-ONQGDUAMSA-N 518.610 4.728 30 40 KJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC 35163931 MFKKFLBCGMRXKT-SANMLTNESA-N 521.541 4.681 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc([N+](=O)[O-])cc4)[C@@H]3c3cccc(O)c3)c2c1 35165394 YKFYBKXYHSUQFH-VWLOTQADSA-N 513.506 4.611 30 40 KJEB CC(C)(CO)NC(=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 97945719 FASFYZLVMAGPRX-UHFFFAOYSA-N 535.194 4.883 30 40 KJEB C/C(=N/NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc2c(c1)Cc1ccccc1-2 97980877 UNPFKVKPZARGJS-RHANQZHGSA-N 541.098 4.643 30 40 KJEB Nn1c(SCC(=O)Nc2c(Cl)cccc2Cl)nnc1-c1cccc[n+]1CC(=O)Nc1c(Cl)cccc1Cl 102595929 DQGWNXVKFGPYIF-UHFFFAOYSA-O 598.323 4.930 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccccc4C#N)c3)c(=O)n2[C@H]1c1ccc(C)cc1 408835253 YCWBCJQKOUHSCJ-PKYOQBLNSA-N 549.652 4.557 30 40 KJEB COc1cc(/C=N/NS(=O)(=O)c2ccc3c(c2)OCCO3)cc(Br)c1OCc1ccc(Cl)cc1 408838653 ZAGCFJCHYDRODM-LGJNPRDNSA-N 567.845 4.774 30 40 KJEB COc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccc(C)cc4)c(OC)c3)S2)cc1 408963131 ADLJVGBBAKGOPF-BUVRLJJBSA-N 503.580 4.921 30 40 KJEB O=C(CSc1ccc(/C=C2\SC(=Nc3cccc(C(=O)O)c3)NC2=O)cc1[N+](=O)[O-])Nc1ccccc1 408992163 QRDIUXKHFKABRS-MTJSOVHGSA-N 534.575 4.915 30 40 KJEB C#CCOc1c(I)cc(I)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OC(C)C)c(OC)c1)C(C(=O)OCC)=C(C)N=2 409037518 SQQRSGCIQWBKFH-JAYSWQADSA-N 798.437 4.815 30 40 KJEB C=CCN1C(=O)S/C(=C/c2cc(OC)c(OCC(=O)Nc3ccc(F)cc3)cc2Br)C1=O 409095998 CDZJGJTWZAPHOW-VXLYETTFSA-N 521.364 4.837 30 40 KJEB CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(=O)N1CCOCC1 409278331 CYXVAFQOOTVIAW-UHFFFAOYSA-N 636.341 4.563 30 40 KJEB Cc1c(N/N=C2/C(=O)N(c3nc(C(C)(C)C)cs3)N=C2c2ccc([N+](=O)[O-])cc2)cccc1[N+](=O)[O-] 9553694 BVRDQONTSFIAQX-LHLOQNFPSA-N 507.532 4.784 30 40 KJEB COc1ccccc1N1CCN(CC(=O)[C@H](C#N)c2nc(-c3ccc(Br)cc3)cs2)CC1 35569262 FTKDHRMKUASTEP-IBGZPJMESA-N 511.445 4.580 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(O)c(OCC)c2)nc1C 97956800 DFAFSSLYFMUJOO-QHCPKHFHSA-N 564.616 4.999 30 40 KJEB Cc1c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)sc2nc3ccccc3n12 98046633 KGHZJGGMZKOSSK-RUZDIDTESA-N 544.677 4.891 30 40 KJEB C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)c(Br)c1 101273585 BOUFCKNCAMMFMT-QHCPKHFHSA-N 523.387 4.668 30 40 KJEB C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 408817376 TVSZEVQCIRZIAS-ZYSRDMNZSA-N 694.522 4.700 30 40 KJEB CCOC(=O)C1=C(C)N/C(=C/c2ccc(CN(Cc3ccc(C)cc3)S(=O)(=O)c3ccc(Cl)cc3)o2)C1=O 408826022 CCZACPKSPJFVGZ-MFKUBSTISA-N 555.052 4.983 30 40 KJEB CCOc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc(I)c1OC 409066692 MAQNOZDVTWRSAE-UHFFFAOYSA-N 565.404 4.587 30 40 KJEB COc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc(Br)c1OS(=O)(=O)c1ccccc1 409069041 UKAVUIVIPNYHHS-UHFFFAOYSA-N 616.486 4.723 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1O[C@H](C)C(=O)OC 409286609 ZFCJYRIWOMEFEU-LLVKDONJSA-N 571.653 4.960 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 33586564 ZWNASQAQRFKTHC-OAHLLOKOSA-N 519.549 4.713 30 40 KJEB CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC 97969412 UOIZYWRRBFVHFY-SMSORMJASA-N 578.706 4.888 30 40 KJEB COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc(OC)c1OC 102517744 QXMZGUHXPYQOFR-FZIYRNTBSA-N 529.589 4.700 30 40 KJEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@H]3c3ccc(O)c(OC)c3)sc2c1 102885237 LGVDOUPDQMEYAB-NPJIAGGLSA-N 560.584 4.807 30 40 KJEB C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cc(OCC)ccc3OCC)C2=O)cc1Br 103843446 YQPOATSQIUYOQA-MHWRWJLKSA-N 547.789 4.578 30 40 KJEB CCOc1cc(/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 250410678 VEGLLGPJUCJOSL-HSIZUJNQSA-N 568.411 4.656 30 40 KJEB 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(Br)cc3)C(=O)[C@H]12 408872222 BIOPDMWCTVMDTQ-LQOBCMCISA-N 618.487 4.793 30 40 KJEB C#CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1I 408983610 MTXOPGCXHCMOLJ-AUWJEWJLSA-N 646.606 4.536 30 40 KJEB CCOc1cc(/C=C2/C(=O)N(CC)C(=S)N2C)cc(I)c1OCc1ccccc1C#N 409035424 SPYLFWYVWYOMLS-ODLFYWEKSA-N 547.418 4.560 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C#N)cc4)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409042107 BJERGDJBULUECJ-QXMHJZDTSA-N 711.793 4.598 30 40 KJEB O=C(O)CN1C2=C(C(=O)CCC2)C(c2cc(Cl)ccc2OS(=O)(=O)c2ccccc2)C2=C1CCCC2=O 409064664 DZRKCQBEJSMAIS-UHFFFAOYSA-N 542.009 4.606 30 40 KJEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1OCC 409240422 PPWQUXQSLSXMRT-YBFXNURJSA-N 580.375 4.516 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)OCC)c(OCC)c1 409337399 YELRYSBZNUHOSJ-INIZCTEOSA-N 530.419 4.723 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC)c([N+](=O)[O-])c1 1531249428 IMUZTYZJKXMEKL-ZMOGYAJESA-N 503.353 4.699 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1OCC(=O)OC(C)C 1531303619 XVHUFRATGAFNIB-YNCTYVJUSA-N 543.462 4.951 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@H]2c2ccc(OC)c(OC)c2)nc1C 101277338 GNDHDTDFSQAVKE-ZHHPLPSFSA-N 564.616 4.755 30 40 KJEB COc1ccc(N2CCN(Cc3c(O)cc(C)c4c3O/C(=C\c3cc(OC)c(OC)c(OC)c3)C4=O)CC2)cc1 103895911 VKVVSXODIFMGGD-MYYYXRDXSA-N 546.620 4.673 30 40 KJEB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3[C@@H]3C=C(C(=O)c4ccccc4)C=CN32)cc1Br 253487481 KUZZJWVGOBAOQL-HDLKCZAISA-N 628.435 4.744 30 40 KJEB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(I)c1OCc1ccccc1C#N 408552038 RMXFBNFLPJSUKR-LPYMAVHISA-N 617.465 4.799 30 40 KJEB O=C(COc1ccc(/C=N/c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)cc1)N1CCCCC1 408730338 PTXVITVXDRASRG-TWKHWXDSSA-N 517.651 4.576 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(OCc2cccc(C)c2)c(OC)c1 408950612 MKFIAGDBTXJSLW-IUXVCIAQSA-N 744.583 4.708 30 40 KJEB CCOC(=O)COc1cc(Br)c(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1OC 408965973 YENFZXQBHSOBMZ-VXLYETTFSA-N 505.390 4.600 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(Br)c(OCC)c(OC)c2)C1=O 409051572 BIAFVZDLMIBIIV-AQTBWJFISA-N 532.412 4.718 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1Oc1ccc([N+](=O)[O-])cn1 409277560 BCLRYFZVSWVWFR-UHFFFAOYSA-N 523.347 4.511 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OCC 409286266 ZRHOWRXWKHFDPQ-ZDUSSCGKSA-N 581.261 4.841 30 40 KJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Br)c(OCc2ccccc2Cl)c([N+](=O)[O-])c1 409405007 FSRGOLCEUNOFFD-WZBLMQSHSA-N 530.762 4.731 30 40 KJEB COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OCC(N)=O 1531092113 VUMLLWWQDLHDLC-WPDGFUPNSA-N 645.146 4.736 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 1531269305 XAEDAUUTONNTIP-RAJWWHQXSA-N 545.390 4.793 30 40 KJEB COc1cc([C@H](CC(=O)NCCCC(=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 1547208888 WNFHKWHKKPPMAH-XMLTWWHESA-N 790.266 4.684 30 40 KJEB biogenic Cc1[nH]c2ccccc2c1CCn1c2c(c(=O)[nH]c1=O)C(C(F)(F)F)(C(F)(F)F)NC(c1ccccc1F)=N2 2192309 LVKMGYNULCFFFF-UHFFFAOYSA-N 553.438 4.710 30 40 KJEB CC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(C)c(Cl)c3)N(C[C@@H]3CCCO3)C2=O)cc1 13096248 ZQVQSGAMACUAQW-JLAZSNDCSA-N 500.020 4.990 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 19831625 AWSDXLYGWLZBHO-XMMPIXPASA-N 510.502 4.946 30 40 KJEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@H]3c2ccccc2)cc(OC)c1OC 22822012 ZBQVPENSVZGYDU-QKKBWIMNSA-N 500.477 4.738 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C 53291737 TXVZOFLBGVHKJG-HXUWFJFHSA-N 537.550 4.636 30 40 KJEB CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OCCC(C)C 97970620 FOSOBZUCMZCNIX-PMERELPUSA-N 594.705 4.582 30 40 KJEB Cc1cccn2c(=O)c(/C=N/c3cccc(S(=O)(=O)N4CCOCC4)c3)c(Sc3nc4ccccc4s3)nc12 97983634 UWUKDQZBBQODLM-OGLMXYFKSA-N 577.713 4.535 30 40 KJEB CCCCOc1cccc(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 101310596 YNISCSNKDQPZSB-FUQDXDRDSA-N 587.764 4.603 30 40 KJEB COc1ccc(/C=c2/sc3n(c2=O)C(N)=C(C(=O)c2ccccc2)[C@H](c2ccc(OC)cc2)C=3C(=O)c2ccccc2)cc1 101461699 JPCBEZGWHKRSMB-JIMGHXBBSA-N 600.696 4.597 30 40 KJEB Cc1ccc(Cl)cc1NC(=O)C[C@H]1S/C(=N/c2ccc(I)cc2)N(C)C1=O 101650130 RRRFAQHWIYGTKX-UFIXSJTLSA-N 513.788 4.843 30 40 KJEB CCCOc1ccc([C@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 102699065 LVNGZVRYPAMHDT-MRJHHRETSA-N 522.579 4.662 30 40 KJEB CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2C)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccs3)C2)[C@H]1c1cccnc1 103015961 VQAXEJIQHVFPNY-BUUDZMLXSA-N 602.669 4.887 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(OCC)cc2)nc1C 103928998 APNACOVMUNDMLB-HOGKFDNTSA-N 536.606 4.970 30 40 KJEB C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1c(OC)ccc3ccccc13)C(C(=O)OCC)=C(C)N=2 105500140 XFYQQBSEPXQUAM-QPWQWLJXSA-N 540.641 4.525 30 40 KJEB 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C=CCc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@@H](C)C(=O)O 1531161796 FGSPAJYFULWOFJ-FINFLEPTSA-N 542.430 4.928 30 40 KJEB CC(C)OC(=O)COc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 1531385512 LABCFWORLISXSH-CCVNUDIWSA-N 520.929 4.838 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCc2nc(-c3ccco3)no2)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C 1547205745 BPRTXNGXMPTOTP-ZUYMJASHSA-N 692.077 4.997 30 40 KJEB biogenic O=S(=O)(c1ccc(F)cc1)N(C[C@H](O)CON=C1c2ccccc2-c2ccccc21)c1ccccc1 2685741 HVWRSUGSZHUYPR-QFIPXVFZSA-N 502.567 4.832 30 40 KJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1cccc(Br)c1 9040981 RMWJDLKWZAZLKL-HOGKFDNTSA-N 501.421 4.611 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1cc(C)ccc1C 33739440 GOSYTRMRDHRDRN-UHFFFAOYSA-N 514.449 4.504 30 40 KJEB O=C(C[C@@H]1S/C(=N/S(=O)(=O)c2ccc(F)cc2)N(C2CCCCC2)C1=O)Nc1ccc(Cl)cc1 101042602 NWAAWZXNRSIAIC-LGADCTONSA-N 524.039 4.829 30 40 KJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(OC)c(OC)c1 102880949 XAEHXGIDJLSLCJ-ONQGDUAMSA-N 524.658 4.811 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(F)cc3)c(I)c2)C(=O)NC1=S 408903353 RKNQFJISFSOBLZ-OVCLIPMQSA-N 601.235 4.585 30 40 KJEB C#CCOc1c(Br)cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc1OC 409036828 BSEAKYOIOFLBNR-IZZDOVSWSA-N 515.232 4.971 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(OC)c1OCc1ccccc1F 409066371 OITCKZWKGJRJLY-HYARGMPZSA-N 502.498 4.514 30 40 KJEB O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1cccc(I)c1 409082714 TXLISKBOBADPAN-MPSNRTQHSA-N 504.327 4.517 30 40 KJEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cn(CC(=O)NCCOC)c3ccc(Br)cc23)C1=O 409123319 GDSYVRWITNIKIP-XKZIYDEJSA-N 584.492 4.710 30 40 KJEB COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(Br)c1OCC(=O)O 409284466 ULKPQWBLCYSXJP-UHFFFAOYSA-N 578.375 4.935 30 40 KJEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCC(=O)O 409301374 CFBQMGJKFJGUSE-UHFFFAOYSA-N 587.652 4.882 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(I)cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409356103 DZFUUQWQIWOGPX-CQSZACIVSA-N 581.867 4.944 30 40 KJEB C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(C(C)C)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21 409386127 DAXCHYKOKHLONT-MIOXIQPJSA-N 574.706 4.900 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@H](C)C(=O)OC)c(OC)c1 1531318413 NEYIKFAIONFYLP-GAXZWJJOSA-N 546.418 4.512 30 40 KJEB C#CCOc1cc(Br)c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cc1OC 59211903 WTDQXXXMYYBOOV-MTJSOVHGSA-N 545.411 4.543 30 40 KJEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)c1 103084477 FQEZTNGHRGZIBO-GOSISDBHSA-N 556.040 4.864 30 40 KJEB C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)cc1Br 408894349 CENRINKCAFILNE-GDNBJRDFSA-N 520.177 4.751 30 40 KJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OC 409300027 UAEFIKMSGDEZNS-UHFFFAOYSA-N 515.589 4.783 30 40 KJEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(C)N=3)ccc1OCc1ccccc1 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CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(OC)c(OCc2ccc(F)cc2)cc1Br 408941302 CTSKMHJZOKLPNL-HPESDRNWSA-N 701.546 4.696 30 40 KJEB CCOc1cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc(I)c1OCc1ccccc1F 409143379 LYVRQDMLPIROOE-NRFANRHFSA-N 593.389 4.872 30 40 KJEB C=CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1OCC 409236682 TUMOCOOACIFLOJ-UDWIEESQSA-N 528.403 4.506 30 40 KJEB CCOC(=O)COc1ccc(-n2c(C)cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c2C)cc1 409281900 NJNCORPBTUJGDX-UHFFFAOYSA-N 537.414 4.699 30 40 KJEB COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC#N 409288726 BQKGGWINTDWLFL-UHFFFAOYSA-N 534.208 4.838 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@H](C)C(=O)OC)c(OC)c1 409310855 CGTVDOLWRIPLNX-CQSZACIVSA-N 550.837 4.986 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O[C@H](C)C(=O)OC 409321182 GVCAQJTWUHRVMK-HUUCEWRRSA-N 516.392 4.504 30 40 KJEB C[C@H](Oc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-])C(=O)O 409326067 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CC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@H]2c2cccc(Cl)c2)nc1C 102585371 KGCICHMIPZDVKM-YDJIHCHBSA-N 510.955 4.705 30 40 KJEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 102888861 VCFFQFQDCLUMRH-AYWGPLOBSA-N 529.530 4.910 30 40 KJEB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl 150424517 RZYBYTPFABIGER-PITQIPGUSA-N 628.998 4.840 30 40 KJEB C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(C)N=3)cc1I 208543627 WDOCEUGVBZFBRJ-LYRGBEMXSA-N 772.399 4.590 30 40 KJEB C#CCOc1c(Br)cc(Cl)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(C)cc1)C(C(=O)OCC)=C(C)N=2 408826115 BPIFQNYFQCNGLX-QCHPHUCNSA-N 585.907 4.535 30 40 KJEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(c2ccccc2)N=3)cccc1OC 408907316 AZVBBMPLYXSCOO-ARYJOXFRSA-N 558.681 4.571 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(OCc2ccccc2C#N)c(OCC)c1 408955446 QMHUSHQDVCCLQD-HJJWUPHOSA-N 769.593 4.661 30 40 KJEB 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 409050645 YBZVGTFVCDFPAG-RNECYNAXSA-N 750.462 4.839 30 40 KJEB CCOC(=O)COc1c(Br)cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc1OCC 409052382 DIOVSOAEHQUDPU-KJEQNGCBSA-N 563.426 4.722 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OCc1ccc(C)cc1 409073344 YDUIMGZCQGZBFJ-ZVHZXABRSA-N 527.533 4.886 30 40 KJEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OCC(=O)O 409281136 LWGDKJOQEVOQJZ-UHFFFAOYSA-N 618.076 4.737 30 40 KJEB COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)O 409286960 RPUHPDRETWEFQV-UHFFFAOYSA-N 533.924 4.826 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC(=O)Nc1ccccc1 409289977 JINVIVBJNVUQTK-UHFFFAOYSA-N 535.398 4.630 30 40 KJEB N#Cc1ccccc1COc1ccc(Br)cc1/C=C1\SC(=O)N(CC(=O)N2CCCCC2)C1=O 409379866 AIRFAQVBWNRSFR-XKZIYDEJSA-N 540.439 4.949 30 40 KJEB O=C(O)c1cccc(COc2c(Br)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2Br)c1 409401120 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CCOc1cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc(Cl)c1OCc1cccc(F)c1 409126907 IEMOMQDHOKMAEB-OAQYLSRUSA-N 501.938 4.921 30 40 KJEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OC(C)C 409279560 HKMDPNKNBSJSCK-UHFFFAOYSA-N 503.353 4.698 30 40 KJEB CCOC(=O)COc1c(OC)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409308658 YDWCOFLOYFEDEN-UHFFFAOYSA-N 542.504 4.551 30 40 KJEB Cc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1 409370984 BJCIGXBYUIOFST-JFLMPSFJSA-N 520.545 4.800 30 40 KJEB 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=CC=C(C)C(=O)N2 1528997597 OAKGNIRUXAZDQF-RNCDTLIRSA-N 587.714 4.570 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)C(=O)OCC)c(OC)c1 1531291962 BIRJHQNXIMWVMR-ZXSUQFSISA-N 530.419 4.723 30 40 KJEB N#C[C@@H](C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1 2261464 XNQMCEWJKBWMTK-XMMPIXPASA-N 511.029 4.576 30 40 KJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)cc1OC 6240069 DPABQDBOYNQJOA-AREMUKBSSA-N 503.551 4.542 30 40 KJEB O=S(=O)(N/N=C(\CC/C(=N\NS(=O)(=O)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 8637344 CGANCUHVZPBTQZ-QAVVBOBSSA-N 546.674 4.532 30 40 KJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@@H]1c1cccc([N+](=O)[O-])c1 20232182 JNXKJTAGIDTNOH-QFIPXVFZSA-N 501.967 4.567 30 40 KJEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1 97954584 YJINIVHWFNYPQY-XMHCIUCPSA-N 532.574 4.547 30 40 KJEB COc1ccc([C@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1O 100600118 IKKGFBSXJMHFKN-LGGPFLRQSA-N 551.636 4.748 30 40 KJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cc1 101287254 IQPYSRNPCXPGAA-ONQGDUAMSA-N 504.627 4.519 30 40 KJEB CC(C)NC1=C(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=N)[C@@H](C(=O)Nc2cccc(C#N)c2)S1 102930815 WPHAOIZFVHQBPF-PMERELPUSA-N 578.742 4.775 30 40 KJEB O=C(NCc1ccccc1)c1ccc(/N=C2\C(=O)N(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)c3ccccc32)cc1 104430744 ONSDHMXBFALIDV-FJSCPDHXSA-N 587.680 4.588 30 40 KJEB C#CCOc1c(Cl)cc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OCC)cc2)cc1OC 408575053 VTOASQCWGIJISR-NRFANRHFSA-N 502.980 4.759 30 40 KJEB Cc1cc([N+](=O)[O-])ccc1N=C1NC(=O)/C(=C\c2cc(Br)c(OCC(=O)O)c(Br)c2)S1 408748806 HTTOXPZUGOXPCZ-VIZOYTHASA-N 571.203 4.783 30 40 KJEB O=C1NC(=Nc2ccc(I)cc2)S/C1=C/c1cccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 408751791 BSNWLCPRPCUQBE-DEDYPNTBSA-N 607.407 4.859 30 40 KJEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OCc1ccc(C(=O)O)cc1 408914889 ZMBJRVMFPLUGAW-GATIEOLUSA-N 515.320 4.874 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OCC 408927392 WMEVIOFOPHFJRH-SJJVXOANSA-N 597.158 4.973 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(OCc2cccc(F)c2)c(OC)c1 408959006 XVYWLMGLYBLHSG-DEESYGRUSA-N 748.546 4.538 30 40 KJEB 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(I)c1 408959137 YLXUCCGEAFBHKS-IMXHJNEVSA-N 871.423 4.904 30 40 KJEB O=C(Oc1ccccc1C=Nn1c(-c2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O)c1ccc2c(c1)OCO2 409142641 LEOLESVBXGQFGE-UHFFFAOYSA-N 534.484 4.802 30 40 KJEB CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)cc(Br)c1OCC(=O)OC 409174543 NFYGHTBJFUZFFK-GRSHGNNSSA-N 531.384 4.508 30 40 KJEB COCCCN1C(=O)S/C(=C/c2cc(I)c(OCc3ccccc3C#N)c(OC)c2)C1=O 409238570 DZHGWEVXFXPDFC-UDWIEESQSA-N 564.401 4.823 30 40 KJEB COC(=O)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409321485 HVFZQHAAWSXPCO-UHFFFAOYSA-N 543.374 4.549 30 40 KJEB C#CCOc1c(OCC)cc(/C=N/n2c(CCCC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531303652 YUTDWGQVUCCRHN-CVKSISIWSA-N 527.375 4.703 30 40 KJEB N#Cc1ccc(OCC(=O)O[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2Br)c2ccccc2)cc1 12312104 XDBITAKWLRGWRO-JOCHJYFZSA-N 510.300 4.531 30 40 KJEB CCOc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)ccc1O 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502.203 4.700 30 40 KJEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)cc1Br 408727707 WECKGDODOBPBIN-XOYGFPHKSA-N 573.896 4.779 30 40 KJEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/c1ccc(I)cc1 409080228 MFXPARUEFQUBQZ-VJKRPUOMSA-N 504.327 4.517 30 40 KJEB COC(=O)[C@@H](C)Oc1c(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cccc1OC 409289428 MQEXTHWABZZKCP-QGZVFWFLSA-N 527.533 4.649 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)OC(C)C)c(OC)c1 409306747 QSYLFXPIYTZJBD-UHFFFAOYSA-N 550.837 4.986 30 40 KJEB O=C(COc1c(I)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1I)Nc1ccc(Cl)cc1 409345593 MGJXXPOYJNPCMG-UHFFFAOYSA-N 700.658 4.864 30 40 KJEB CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 409358369 LQNKZIOBEHWTQN-IBGZPJMESA-N 580.780 4.980 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(OC)c1OCC(=O)O 1531319207 GFVYGQPZFTWZQZ-OPEKNORGSA-N 522.783 4.509 30 40 KJEB CC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)OCC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 3452820 GDQCSGQIPKRFPF-MYUZEXMDSA-N 517.651 4.763 30 40 KJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1coc2ccc(C)cc2c1=O 9985968 APBREFYEASYCOL-GKVSMKOHSA-N 505.592 4.714 30 40 KJEB C(=N/Nc1cc(N2CCCC2)nc(N2CCCC2)n1)\c1ccccc1OCCOCCOc1ccccc1 13895424 IINOLFHWONKYGY-JJKYIXSRSA-N 516.646 4.597 30 40 KJEB COC(=O)c1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 19848832 IHNLWQHAPDVLCN-ZYLNGJIFSA-N 507.608 4.619 30 40 KJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(N(C)C)cc2)cc1OC 35163943 HLLSXIYSKISWBN-SANMLTNESA-N 504.558 4.730 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@@H]3c3cccc([N+](=O)[O-])c3)c2c1 35164286 GHRHABGRLPBXJM-MHZLTWQESA-N 511.534 4.835 30 40 KJEB C=CCn1c(SCC(=O)Nc2sc(C(=O)N(C)C)c(C)c2C(=O)OC)nnc1[C@@H](C)Oc1ccc(CC)cc1 97948458 KOVOJABXNNWWJQ-QGZVFWFLSA-N 571.725 4.756 30 40 KJEB CCCCn1/c(=N/C(=O)c2cc(OCC)c(OCC)c(OCC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 101088203 UMIJHAZSUVPWRK-MUGXBBEHSA-N 543.624 4.567 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@H]2c2ccc(O)c(OCC)c2)nc1C 101277430 QKRHTXPCTJVQJA-ZHHPLPSFSA-N 564.616 4.842 30 40 KJEB C=CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1OCC 103859424 OUHJQZNIYZUNSA-MHWRWJLKSA-N 550.203 4.842 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(I)c(OC)c(OCC)c1 408841515 JMRLCFMQPULBNM-HXUWFJFHSA-N 545.373 4.830 30 40 KJEB CCOc1cc(/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 409044089 NSPPRXZXEXCZHI-GNTRHSFFSA-N 521.411 4.814 30 40 KJEB C=CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1OCC 409155854 DNGXZPXZPCRUTR-KEBDBYFISA-N 516.959 4.707 30 40 KJEB COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)cc1OCC(=O)N1CCOCC1 409290721 MYRXXZANTAJJJK-UHFFFAOYSA-N 617.456 4.701 30 40 KJEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Br)c1O[C@H](C)C(=O)O 409295193 QDKGUKJTTQIEPX-GFCCVEGCSA-N 567.234 4.617 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OC(C)C)c([N+](=O)[O-])c1 409297360 KJCBLEJHVDRFHL-UHFFFAOYSA-N 524.169 4.808 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(O[C@@H](C)C(=O)OCC)c(OC)c1 409307599 UEZQZBUKJJHCHH-AWEZNQCLSA-N 642.288 4.937 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1Oc1ccc([N+](=O)[O-])cn1 409318056 STGAXVJHAYOJDW-UHFFFAOYSA-N 553.329 4.997 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC(=O)OC 409323114 NHVUPRBMAMWZEP-GFCCVEGCSA-N 596.232 4.777 30 40 KJEB O=C(COc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-])Nc1ccccc1 409403530 IIOUUXCKWJXEMR-UHFFFAOYSA-N 519.517 4.871 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)O)c(Br)c1 1531258733 MOFFNQWLPKVQFC-LYORIEDSSA-N 537.208 4.781 30 40 KJEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)ccc1OCC(=O)O 665704 RFSRLXDCESGBHU-UHFFFAOYSA-N 502.405 4.886 30 40 KJEB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)Nc1sc3c(c1C#N)CC[C@@H](C)C3)n2CC 6152562 CDZHPGZVCKLTQU-MRXNPFEDSA-N 545.756 4.875 30 40 KJEB CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)c1 9464977 NNCXLKFSAJQMJM-AREMUKBSSA-N 500.551 4.810 30 40 KJEB CCOc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc([N+](=O)[O-])c1O 97939740 VWSCDOWIYZDYOF-JTWNBILESA-N 554.621 4.844 30 40 KJEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1OCC 101310340 YWYOZUPLJNVKMS-LODGOHBISA-N 543.620 4.682 30 40 KJEB O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl 101316068 CJBNZOVMYXWOHH-ZWTLYLSISA-N 505.887 4.674 30 40 KJEB N#CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccncc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=CN12 229613491 ZAZCTYJSEIKFAA-IDFSYQMWSA-N 552.590 4.966 30 40 KJEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OCC 408772345 KUOOWZHFNQBSQF-WOJGMQOQSA-N 546.361 4.538 30 40 KJEB C#CCOc1ccc2ccccc2c1/C=c1\sc2n(c1=O)[C@@H](c1ccc(O)c(OC)c1)C(C(=O)Nc1ccccc1)=C(C)N=2 408816916 KGSBDDMYEPBHIC-UTAOYMJKSA-N 601.684 4.753 30 40 KJEB CCOc1cc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)cc(I)c1OC 408894777 FVZAXWLNDZJYEL-UHFFFAOYSA-N 551.421 4.758 30 40 KJEB C=CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)cc1OCC 408897960 JVVBPXXWDDMKOI-YBEGLDIGSA-N 611.230 4.992 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)c(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1cccs1 408916364 WQUDJNDLNMNNGT-YVVITCHPSA-N 636.549 4.671 30 40 KJEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OCC 408925401 KEADAPVNRKUQEI-ZIRCPPMYSA-N 584.097 4.938 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Cl)ccc1OCc1ccc(F)cc1 408939725 BNKNBZYRGUNEKE-YRMQJCIVSA-N 627.069 4.579 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)ccc1OCc1ccccc1F 408942055 DJEHSRSLQMVDNW-KKVRIENKSA-N 671.520 4.688 30 40 KJEB 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(OCC)c1 408959265 YYPJTBBBTWFYIJ-RHJSPPDHSA-N 769.593 4.661 30 40 KJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cc(Br)cc(Br)c1OCc1ccccc1 409033368 FDPISEVSCUXIDN-YISHUAEESA-N 530.216 4.932 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC#N)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 409037657 YETKCEWZASWOJR-MFCBUNOESA-N 670.582 4.658 30 40 KJEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2cc(Br)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)cc([N+](=O)[O-])cc1OC 409040189 SMNNEOWQVLXBQG-ZSJKCPIUSA-N 672.554 4.831 30 40 KJEB CCOc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(I)c1OCC(N)=O 409226040 RLQHKTPZYQHJTH-UHFFFAOYSA-N 592.474 4.527 30 40 KJEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)cc([N+](=O)[O-])c2OCC(N)=O)cc1C(C)C 409276588 TUUPEVFTYBFBOZ-UHFFFAOYSA-N 563.998 4.812 30 40 KJEB C#CCOc1c(OC)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1OC 409284128 SNROXHQKRMTAKP-UHFFFAOYSA-N 509.518 4.730 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409288032 BYRCLBQHTSESAH-AWEZNQCLSA-N 575.416 4.586 30 40 KJEB CCOC(=O)COc1cc(N(C)C)ccc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409289879 ISZWDKKWGMMTSK-UHFFFAOYSA-N 510.550 4.700 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OC(C)=O 409309825 MWKABRAGARQFLR-UHFFFAOYSA-N 566.206 4.980 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(=O)OCC)c(OCC)c1 409334473 LZHJTXXUUUQYRO-UHFFFAOYSA-N 642.288 4.939 30 40 KJEB N#Cc1ccccc1COc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br 409353356 JMKZLJGMGAYANZ-UHFFFAOYSA-N 509.747 4.851 30 40 KJEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCc1ccccc1C#N 409359875 OAWFGJNLARTUKY-UHFFFAOYSA-N 519.355 4.596 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCCC)c2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409363134 TWRLGHOVRWYREY-DEOSSOPVSA-N 535.670 4.889 30 40 KJEB COC(=O)[C@H](C)Oc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Br)cc1[N+](=O)[O-] 1531208190 OMSJRZSGIIXKCD-NPINNAPPSA-N 610.259 4.950 30 40 KJEB CCOC(=O)COc1c(OCC)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531210053 XADHQMKHRAAZCT-WKIKZPBSSA-N 575.416 4.588 30 40 KJEB CCOC(=O)C1=C(N)N(c2ccccc2C(F)(F)F)C2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCO2 1445558 ABWXFNVHSXENQC-NRFANRHFSA-N 500.473 4.778 30 40 KJEB Cc1ccc(-c2c(C#N)c(-c3ccc(Cl)cc3)c(C#N)c(=O)n2NS(=O)(=O)c2ccccc2)cc1 1650964 YIDCWFZNWLFIML-UHFFFAOYSA-N 500.967 4.820 30 40 KJEB COc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc(OC)c1OC 8894825 QQJCTNBJIOMUSF-QHCPKHFHSA-N 508.527 4.579 30 40 KJEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Br)c2)cc1F 9330049 SSCUMPOQHGLDDQ-JOCHJYFZSA-N 519.411 4.905 30 40 KJEB O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C\c1cc(I)ccc1O 15015635 MFLIFOLOHOHUQS-ZSOIEALJSA-N 501.143 4.651 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2cccc(Cl)c2)nc1C 53332564 HPAQXLYRPODUHQ-HXUWFJFHSA-N 540.981 4.836 30 40 KJEB C[C@H](C(=O)N(C)Cc1ccccc1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](C)[C@@H]2[C@H]1O 67898895 XWJOYLZCEAWGBL-PFYXGWJOSA-N 501.671 4.775 30 40 KJEB biogenic,in-vitro COCCCN1C(=O)/C(=C/C=C2/N(C)c3ccccc3C2(C)C)S/C1=N/S(=O)(=O)c1ccccc1 100913120 ICZAMUYMPBXEQG-XUTVGFEOSA-N 511.669 4.539 30 40 KJEB Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 101311811 UMMBVRDEAMOEAJ-ZRXPZDOQSA-N 536.519 4.877 30 40 KJEB COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccco2)cc(Br)c1O 102649550 WTGWVHUXMNOMOE-WKHTWXOLSA-N 540.366 4.702 30 40 KJEB O=C(O)COc1c(Br)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1I 103847496 LUVRKMOFRYSGSV-VGOFMYFVSA-N 577.169 4.548 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OCC)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1 163678280 KKFMVTJDADSAQH-SODCYNRPSA-N 669.756 4.673 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)cc(I)c1OCc1ccccc1 408955229 QCTROHIETVSAEA-JUDCPIBXSA-N 826.426 4.995 30 40 KJEB Fc1ccc(N=c2[nH]c3nonc3[nH]c2=N/N=C/c2cn(Cc3ccccc3Cl)c3ccccc23)cc1 408973972 SFJGQTQAPLGTNC-VFLNYLIXSA-N 512.936 4.842 30 40 KJEB CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCOC)C3=C2C(=O)CC(C)(C)C3)ccc1OCC(=O)O 409043436 QUFXBPVEEARLFC-UHFFFAOYSA-N 525.642 4.881 30 40 KJEB C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1OCC 409146156 RAIVQRDTGXRAPF-XQNSMLJCSA-N 602.507 4.924 30 40 KJEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCc1ccc(C)cc1 409355867 DZCZLQGBTGRAMV-UHFFFAOYSA-N 555.372 4.875 30 40 KJEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Br)c1OCC(=O)Nc1ccccc1 409356906 ORACSBKWMOBBNU-UHFFFAOYSA-N 616.266 4.926 30 40 KJEB C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1Br 409371485 WTALSZGOJFPYAC-BKUYFWCQSA-N 513.413 4.635 30 40 KJEB CC(=O)Oc1c(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409401639 BOLUFSAYDHUCDQ-UHFFFAOYSA-N 507.300 4.542 30 40 KJEB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(I)c(OCc4ccccc4C#N)c(I)c3)C2=O)o1 409402559 WRUZOAANIUFYFA-JMIUGGIZSA-N 709.234 4.819 30 40 KJEB COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@H](c2cc(OC)c4c(c2)OCCO4)CC(=O)O3)C1=O 524730983 FUXUDUDMPQBWRC-NVIPHDJISA-N 546.528 4.549 30 40 KJEB biogenic COc1cc(/C=C2/Oc3c(ccc4c3[C@H](c3coc5ccccc5c3=O)CC(=O)O4)C2=O)cc(OC)c1OC 1081801656 HAPYHXFRHQVIHX-UJPSCDQMSA-N 526.497 4.876 30 40 KJEB CCOC(=O)c1ccc(/N=C2/S[C@H](CC(=O)Nc3ccccc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 3374417 UGQXZQPEHQZHBV-UHKLPBHKSA-N 531.590 4.753 30 40 KJEB CCOc1cc([C@@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1OC 9497293 HKCLXVPCLLCEBS-JOCHJYFZSA-N 503.437 4.837 30 40 KJEB COc1cc(/C=N/N=C(/C(=O)c2ccccc2)c2ccccc2)cc(Br)c1OCC(=O)N(C)C 12531510 WJJNCISIOUCXMP-LIYJIWRQSA-N 522.399 4.631 30 40 KJEB O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 32506519 HQQLCOQEHDXSKX-BABBMTSFSA-N 508.465 4.639 30 40 KJEB O=[N+]([O-])c1cc(-c2ccc(/C=N\Nc3nc(Nc4ccc(F)cc4)nc(N4CCOCC4)n3)o2)ccc1Cl 97966084 KIGNSENUUAZZNJ-VYYCAZPPSA-N 538.927 4.859 30 40 KJEB CCOC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1cccnc1 100160709 WIVHDWYIXSYMES-ICTDUYRTSA-N 585.632 4.757 30 40 KJEB O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 101311703 QJPGZYHQSGVQIN-JUCSSZCSSA-N 522.492 4.568 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 103862718 VQWKYOSJBJYMDI-HRLSHZPLSA-N 552.652 4.509 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 105517619 FEEZZTZFXXMPEA-NBQDTTAVSA-N 609.704 4.656 30 40 KJEB O=C(COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)Nc1ccc(I)cc1 408763290 MNYNRNHVAFHJNX-FSJBWODESA-N 561.292 4.571 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(OC)c(OCc2ccc(F)cc2)cc1Br 408941303 CTSKMHJZOKLPNL-JQHASYOZSA-N 701.546 4.696 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(OC)c(OCc2ccccc2F)cc1Br 408959020 XYAYWHBYMHQSSE-WQFMICPTSA-N 701.546 4.696 30 40 KJEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 409104407 ZEGOMAMZIWSXAY-MFKUBSTISA-N 556.575 4.751 30 40 KJEB COc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(Br)c1OCc1ccccc1C#N 409108959 ZTULXXOHGVVFMZ-KEBDBYFISA-N 545.411 4.896 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3OCc3ccc(C#N)cc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 409142207 CEAQVEYAKHIYNF-UAMLYEQYSA-N 613.139 4.968 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1OC 409169866 SIAZKSADOFBYCX-NDENLUEZSA-N 529.412 4.762 30 40 KJEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCc1ccccc1Cl 409356274 FXIVZGMGHSXEGW-UHFFFAOYSA-N 514.763 4.988 30 40 KJEB COCCc1noc([C@H](CCS(C)(=O)=O)NC(=O)C[C@H](C2=C(O)C[C@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2=O)c2ccc(SC)cc2)n1 1547208949 PJUMEVKYLKYXEG-DIGNGRNZSA-N 778.302 4.852 30 40 KJEB COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)ccc1O 649644 MNLBSRBRCRBSHY-MMTVBGGISA-N 521.610 4.979 30 40 KJEB C=C(C)Cn1c(SCC(=O)Nc2ccc(C)cc2)nc2ccc(I)cc2c1=O 2378958 NCJSFHPDOFOINZ-UHFFFAOYSA-N 505.381 4.616 30 40 KJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2ccc(O)cc2)nc1C 9329488 OGIHVGYFAANJMO-HXUWFJFHSA-N 508.552 4.514 30 40 KJEB CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccncc2)c1 9540999 GLSWNPUBEKPKGT-AREMUKBSSA-N 500.551 4.810 30 40 KJEB O=C(NCc1ccccc1)c1ccc(/N=C2\C(=O)N(CN3CCN(c4ccccc4)CC3)c3ccccc32)cc1 16479991 NACFFUQANUZEAO-LLZINOMRSA-N 529.644 4.864 30 40 KJEB O=C(C1=C[C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 38154829 NXADPDOIJIXCOX-POTDNYQPSA-N 508.961 4.718 30 40 KJEB aggregator C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 97946205 VDFSRTJZJIEANF-KUSDHMTMSA-N 606.679 4.965 30 40 KJEB O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1 101317576 CXVNVCWBYNNMOC-KPTISMGKSA-N 527.067 4.763 30 40 KJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 102544131 XJDCUOAOBXDZRH-AYWGPLOBSA-N 524.415 4.946 30 40 KJEB C=CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1I 150396328 LAUQJJMGDBDOPZ-WLJFKGHSSA-N 730.337 4.711 30 40 KJEB COc1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3cc5ccc(OC)cc5n(C)c3=O)CC(=O)O4)C2=O)cc1 217660483 ABGAPHDUJSTEDG-AXDLBROPSA-N 509.514 4.613 30 40 KJEB N#CC1(c2ccc(NC(=O)CN(Cc3ccc(Br)cc3)S(=O)(=O)c3ccccc3)cc2)CC1 226016808 RCINGMAJYKUTFO-UHFFFAOYSA-N 524.440 4.834 30 40 KJEB C=CCOc1cccc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 408617916 HSZMPYVAAZEDIH-UHFFFAOYSA-N 547.029 4.765 30 40 KJEB COC(=O)COc1c(Br)cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1I 408792887 MBZYJBGNZZTWCK-KRWCNVTBSA-N 631.242 4.538 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccccc3Cl)c(I)c2)C(=O)NC1=S 408903068 OSFOJJKVYFGFCS-RIYZIHGNSA-N 664.690 4.941 30 40 KJEB C=CCc1cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 408939685 BMQPWJNZHKPQJL-KGVVGWJSSA-N 703.749 4.822 30 40 KJEB C=CCOc1c(Cl)cc(Cl)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OCC)c(OCC)c1)C(C(=O)OC)=CN=2 408944579 MWUILAGGTFYGCS-JDQXFBDKSA-N 589.497 4.687 30 40 KJEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(OC)c1OCc1ccc(C(=O)O)cc1 409021451 INFRYIFXORJLID-MFKUBSTISA-N 555.587 4.541 30 40 KJEB 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 409036017 JYVWAMXXXGKPAT-RNECYNAXSA-N 750.462 4.839 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC 409090851 QRNOSOGABQHHAR-ZDGAQAAHSA-N 645.959 4.634 30 40 KJEB C#CCOc1c(Br)cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc1OC 409284562 ROQGNHIEDOSKDU-UHFFFAOYSA-N 533.220 4.777 30 40 KJEB NC(=O)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1I 409310429 UTRFHEZDWZRKOX-UHFFFAOYSA-N 609.262 4.558 30 40 KJEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1cccc(C(=O)OCCC)c1 409348821 QJSLQDBWHRYBRV-UHFFFAOYSA-N 510.616 4.658 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Br)c(C)c1 409356634 GUEKYBQITLXARE-UHFFFAOYSA-N 514.449 4.504 30 40 KJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 9462540 LECZRXVCBZCZMK-RUZDIDTESA-N 502.523 4.707 30 40 KJEB C[C@@H]1[C@@H](NC(=O)c2ccc(C#N)cc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccc(F)cc3)[C@H](O)[C@@H]12 67898900 MGQKARVIZJSCJP-UMONHOOZSA-N 505.634 4.572 30 40 KJEB biogenic,in-vitro CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N/c3ccc(F)cc3)S2)cc1 100144549 WTFFHUKUNDHLRM-XMWFGAJLSA-N 549.580 4.892 30 40 KJEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1OCC 101310418 ZFZOBVCKYXOLKV-NPJIAGGLSA-N 606.653 4.989 30 40 KJEB O=C1CN2C(=C1c1nc(-c3ccc(Cl)cc3)cs1)NC(=O)c1cc(I)ccc12 102944130 VAVBXCFHFYHSPU-UHFFFAOYSA-N 519.751 4.569 30 40 KJEB COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C(\C)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 102983348 KPZAAOCSVFXFHF-YDZHTSKRSA-N 519.923 4.802 30 40 KJEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)OCC(=O)NCc2cccs2)ccc1Cl 103078288 XSMOMBLCVPZPAP-UHFFFAOYSA-N 539.462 4.909 30 40 KJEB CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCc4ccccc4C#N)c(Br)c3)C2=O)cc1 408739637 DMUKPJFXRUARAV-LPYMAVHISA-N 546.377 4.965 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc1OC 408811058 JZKINDVMZPBNSM-HYARGMPZSA-N 561.388 4.715 30 40 KJEB CCOc1cc(/C=C2\S/C(=N\c3ccc(OC)cc3)N(CCOC)C2=O)cc(Br)c1O 408932494 COOVHUDQXLGBRA-ZZSQQICMSA-N 507.406 4.812 30 40 KJEB COCCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)O)c(Cl)c2)S/C1=N\c1ccc(OC)cc1 408932953 FYRFPYDXAHSOGC-CGZJZCCVSA-N 511.383 4.716 30 40 KJEB COc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc(I)c1OCC(=O)O 409075781 XYFADLBDWHXTHD-UHFFFAOYSA-N 637.467 4.533 30 40 KJEB CCN1C(=O)/C(=C\c2cc(OC)c(OCC(=O)O)cc2Br)S/C1=N/c1ccc(F)cc1 409238812 MAPMORULMJQANJ-WZXYTRLISA-N 509.353 4.684 30 40 KJEB C#CCOc1c(/C=C2/SC(=S)N(c3ccc4c(c3)OCO4)C2=O)cc(Br)cc1OC 409338684 OJJITNUTWYINOP-QGMBQPNBSA-N 504.383 4.604 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1 409340982 BSDPSFLDVKCARI-UHFFFAOYSA-N 548.452 4.608 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1[C@@H](C)NC(=O)c1ccccc1 409359642 PKIGPAAKOSWSAZ-CQSZACIVSA-N 518.412 4.588 30 40 KJEB CCOC(=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 781317 LMCNODASOFHEPI-BCHFMIIMSA-N 506.555 4.845 30 40 KJEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]3c2cccc(O)c2)cc1OC 2074427 PGRZWVUEUDIJGO-PIKZIKFNSA-N 521.610 4.739 30 40 KJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccc(OC)c3)[C@H]2c2ccc(OC(C)C)cc2)nc1C 8827803 LUFITJUSNAGRGN-OAQYLSRUSA-N 522.579 4.817 30 40 KJEB COc1ccc(Nc2nc(N/N=C/c3ccc([N+](=O)[O-])cc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1 8872711 DXWSMKWPMFYBBC-ZVHZXABRSA-N 501.463 4.630 30 40 KJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(Br)cc2)cc1 20264924 ZMUXSTNNYFJCIX-JOCHJYFZSA-N 501.421 4.768 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@H]2c2cc(OC)ccc2OC)nc1C 97956786 YRFGYPQILMQRRC-HSZRJFAPSA-N 564.616 4.911 30 40 KJEB C=CCN1C(=O)/C(=C/c2cccc(I)c2F)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 100973845 WPGRFXCFWKNCBW-RFTHPBJJSA-N 562.813 4.931 30 40 KJEB COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)ccc1OCc1ccccc1 102869832 SDMVDRIUXKTWKA-VEZPTTSMSA-N 581.625 4.754 30 40 KJEB CN(C)c1ccc(C(=NC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)c2ccc(N(C)C)cc2)cc1 102956683 UYBAHZRNEGEGHS-UHFFFAOYSA-N 540.689 4.975 30 40 KJEB CCOC(=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 118919053 BZFPOLTTZCWCHL-OQBQJYIOSA-N 564.723 4.845 30 40 KJEB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCCC3)C2=O)ccc1OCc1ccccc1C#N 205803835 LYJLAJAIEWNBSG-BUVRLJJBSA-N 505.596 4.585 30 40 KJEB CCOc1cc(/C=C2/SC(=Nc3ccc(I)cc3)NC2=O)cc(I)c1O 408753333 NXSAEKAYFAPBDV-OQLLNIDSSA-N 592.196 4.892 30 40 KJEB C#CCOc1c(Cl)cc(Cl)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OCC)cc1)C(C(=O)OCC)=C(C)N=2 408832254 RSZKHDHQAWSYIX-IGSWSUAKSA-N 571.482 4.516 30 40 KJEB COc1ccc(N=C2NC(=O)/C(=C/c3cc(I)c(OS(=O)(=O)c4ccc([N+](=O)[O-])cc4)c(OC)c3)S2)cc1 408890743 YNNBQXCRURUCMB-BKUYFWCQSA-N 667.459 4.876 30 40 KJEB COC(=O)COc1c(Br)cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc1Br 408929082 QLTCBIYZPNATBA-FBIYYNPASA-N 625.339 4.834 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCc2ccc3c(c2)OCO3)c(Br)c1 408948089 KDHCRCOPOIDXME-CYWQULDYSA-N 731.984 4.931 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Cl)c(OCc5ccc(C#N)cc5)c(OC)c4)c(=O)n32)cc1OCC 408954515 XMEGHDPLOPTDGH-VMRSUCRISA-N 660.148 4.928 30 40 KJEB C#CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1Br 409019330 YTOXODPIUZSLSR-RCCKNPSSSA-N 619.335 4.609 30 40 KJEB COc1cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)c(Br)cc1OCC#N 409042899 LJDOOAWSSZRHHP-BJMVGYQFSA-N 516.220 4.862 30 40 KJEB C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1OC 409245339 RCKCBARIAJFRMU-VCHYOVAHSA-N 521.364 4.837 30 40 KJEB COC(=O)COc1c(I)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1I 409403017 KFOULDXJGKFJPW-UHFFFAOYSA-N 665.225 4.707 30 40 KJEB COC(=O)C[C@@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1cc(F)c(F)c(F)c1 524731227 OSSUCCJRRXSNLX-HMLMRQBDSA-N 554.901 4.856 30 40 KJEB biogenic CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 2731745 GVLAANYVLQYEJM-AFMDSPMNSA-N 506.555 4.927 30 40 KJEB COc1ccc(/N=C2/S[C@@H](CC(=O)Nc3cc(OC)ccc3OC)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 3270536 MFUDJQHWPARWBK-JICWPOMZSA-N 549.605 4.602 30 40 KJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCOC)cc1OCC 9374435 LDXGUBHJYQFMBP-HFJWLAOPSA-N 509.599 4.812 30 40 KJEB COc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)NC2=O)cc1 27552175 ZBCRPZAUTFGFRM-MMOHFDRGSA-N 510.660 4.946 30 40 KJEB Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3c(C)n(Cc4ccccc4C#N)c4ccccc34)C2=O)c1 39556226 MOURNSXQNJCYTO-CVKSISIWSA-N 503.562 4.710 30 40 KJEB COc1cc(N/C(=N/C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)Nc2nc(C)cc(C)n2)c(OC)cc1Cl 97960486 DIHJYESACICXAY-HWBMXIPRSA-N 619.122 4.957 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OC 97969471 GZAIMTNOJXSGSC-QFIPXVFZSA-N 552.605 4.745 30 40 KJEB COc1ccc(C(=O)Oc2ccc([C@@H]3C(C(=O)c4ccc(C)cc4)=C(O)C(=O)N3CCCN3CCOCC3)cc2)cc1 98047117 FEXZVNWECAFRRE-GDLZYMKVSA-N 570.642 4.523 30 40 KJEB O=C1C(=O)N(Cc2ccccc2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2 101069878 TZTHJONAJDGNPJ-ZHHPLPSFSA-N 506.352 4.842 30 40 KJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@@H]3c3cccc(O)c3)cc2)c1 102709826 ZFHKPUNWEUHUCP-UUALVTFQSA-N 500.595 4.653 30 40 KJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(OC)c(OC)c1 102713780 SMWBBDOHZYVGPY-ONQGDUAMSA-N 517.578 4.659 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 408981764 BOPZINYKOZVDLT-AYTQJLEDSA-N 615.107 4.618 30 40 KJEB C=CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1I 408991083 YZFOHOOVKFCECK-YBEGLDIGSA-N 628.204 4.689 30 40 KJEB COc1ccc(N=C2S/C(=C\c3ccc(N4CCOCC4)o3)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1 409020747 STJSWYMSSSXRBI-KLVPVGSPSA-N 519.579 4.627 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OCc3ccccc3C#N)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409046923 LLVBUORCMZQXMD-FWWOIACNSA-N 746.636 4.962 30 40 KJEB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc(Br)cc2)c(Br)c1 409049429 QVLVFOPLDRRQPY-PJMVTDSKSA-N 530.216 4.932 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(OC)c1OCc1ccc(Cl)cc1 409370973 AXQNDXQFIBCQRM-LPYMAVHISA-N 506.942 4.911 30 40 KJEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)[C@H]3c2ccc(O)cc2)cc1OC 2074422 CHHHZKORBKLUJV-LYZGTLIUSA-N 521.610 4.739 30 40 KJEB COc1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@H]4c2ccc(OC)c(OC)c2)cc1 2424147 SUDJQPPDQBNCJI-HSZRJFAPSA-N 512.566 4.985 30 40 KJEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 9334098 AVBMCKOGIAQAMV-DFXXOVSGSA-N 520.670 4.736 30 40 KJEB COc1ccc(-c2cnc(N3N=C(c4ccccc4)/C(=N/Nc4ccccc4C(=O)N4CCOCC4)C3=O)s2)cc1 97958857 HCCCHRYRZXVNMQ-KGGMANCPSA-N 566.643 4.510 30 40 KJEB Cc1nnc(SCc2ccccc2)n1/N=C/c1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c([N+](=O)[O-])c1 100151227 KDJJVFIPUNJMNK-MTDXEUNCSA-N 558.624 4.904 30 40 KJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@H]2c2ccc(Br)cc2)cc1OC 100608895 IMFBVKVBVWDPJO-QFIPXVFZSA-N 532.387 4.690 30 40 KJEB 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(Br)cc3)N2C=C1)c1ccccc1 101064560 HLFRLJILOZVPFI-QWMXJGQVSA-N 611.448 4.598 30 40 KJEB CCCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)c1 102875134 MNGXGWWIGMWHTG-ONQGDUAMSA-N 531.609 4.735 30 40 KJEB C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N(C)Cc2ccccc2)c1 103125436 HHAMYJFAEKGZLA-UHFFFAOYSA-N 543.041 4.545 30 40 KJEB CNS(=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 103630542 SRMWNTGHXHOWBT-UHFFFAOYSA-N 513.169 4.503 30 40 KJEB N#Cc1cc(NC(=O)CSC2=NC(N)=N[C@@H](c3ccccc3F)N2)ccc1Cc1ccc(NC(=O)CSC2=NC(N)=N[C@H](c3ccccc3F)N2)cc1C#N 150426903 BDGPGEYVJVVFHQ-CZFRINIUSA-N 776.859 4.588 30 40 KJEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 408930055 RKXPJZKFSOMBKO-NWJIYFRJSA-N 506.378 4.867 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Cl)ccc1OCc1ccc(F)cc1 408939722 BNKNBZYRGUNEKE-QBJCGTOJSA-N 627.069 4.579 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(OC)c(OCC)cc2Cl)C1=O 409006667 KKILFLKYERNXAQ-NDENLUEZSA-N 501.988 4.917 30 40 KJEB CC1=NOC(=O)/C1=C\c1cc(Br)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1 409077238 DHJKBKCELODWOQ-NVNXTCNLSA-N 515.179 4.604 30 40 KJEB C#CCOc1c(/C=C2/SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cc(Br)cc1OC 409175798 VANGEWJDBOXTFL-GIJQJNRQSA-N 535.803 4.798 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O[C@@H](C)C(=O)O)c(Br)c1 409277626 BKUMURYZKIJTRG-JTQLQIEISA-N 602.077 4.981 30 40 KJEB C=CCc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)OCC 409282382 GNXPNHOHHLIXKH-UHFFFAOYSA-N 542.430 4.844 30 40 KJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cn(CC(=O)N4CCOCC4)c4ccccc34)cc12 409295341 DIJAAMSLCRXRAL-UHFFFAOYSA-N 561.598 4.514 30 40 KJEB CCOC(=O)COc1c(OC)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409325320 XXOASJDITGCMFG-UHFFFAOYSA-N 587.427 4.948 30 40 KJEB CCOC(=O)COc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OCC 1531383144 YDVPZPMVEVROQD-MUFRIFMGSA-N 505.958 4.940 30 40 KJEB COc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(C3CCCCCC3)C3=C2C(=O)CC(C)(C)C3)cc1OC 2407705 JDHNVPNRGSWDSG-AREMUKBSSA-N 522.564 4.943 30 40 KJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Br)cc2)c(C)c1 24080771 MIWGBSUMZSLUIX-QFIPXVFZSA-N 501.421 4.686 30 40 KJEB CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 36638530 ICOVFACSVIKABY-ZYEGCUTMSA-N 525.740 4.793 30 40 KJEB COc1ccc(/C=N/OCc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@H]4c2ccc(OC)c(OC)c2)cc1OC 97962042 ADSYHGMZISEKNB-ABFODGPCSA-N 599.644 4.877 30 40 KJEB O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 101304946 HTKQTTVLZPEULM-CHPFSRKTSA-N 513.040 4.976 30 40 KJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2cc(OC)ccc2OC)cc1 102511537 ZPYVNLCWFVZREX-NXLSWJSLSA-N 532.574 4.957 30 40 KJEB COc1cc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCOC(C)C)ccc1O 408702383 BBNQHKHBFIZZIQ-OAQYLSRUSA-N 504.377 4.557 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCc2cccc(F)c2)c(OC)c1 408944646 GWKPQZGAHBTDNH-STZNVWQGSA-N 657.095 4.587 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC#N)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C 408946428 YGTGNEJCZBRAKV-MKWGYRPRSA-N 596.105 4.540 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2cccc(C)c2)c(Br)c1 408954153 PHBXNDOVJMCSMP-CBXWFWILSA-N 667.557 4.857 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(I)c(OCC(=O)Nc3ccccc3)c(OC)c2)SC1=S 409231836 KYDIEHHYDPUSFI-PDGQHHTCSA-N 566.442 4.705 30 40 KJEB C#CCOc1c(Cl)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409295246 QIUOLVZAFLCQRQ-UHFFFAOYSA-N 503.740 4.738 30 40 KJEB O=C(COc1ccc2ccccc2c1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O)N1CCOCC1 409299184 YXIGSKCBCAJEPT-UHFFFAOYSA-N 524.621 4.717 30 40 KJEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Cl)c1OCc1cccc(C(=O)O)c1 409364795 LUTSVCMDLUBFLW-UHFFFAOYSA-N 558.772 4.686 30 40 KJEB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1OCc1ccccc1F 409399436 IPISKCIPSVWRNF-XKZIYDEJSA-N 520.513 4.614 30 40 KJEB COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)ccc1OCCC(C)C 16735090 BJKSITCYFXAMIH-WINIVTDRSA-N 522.642 4.583 30 40 KJEB COc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1O 96317078 MVNSCLVEJWRJIG-WTYVLRPYSA-N 521.610 4.979 30 40 KJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@H]3c3ccc(OC)c(OC)c3)sc2c1 97967296 LORXUGBBSXKGGX-RUZDIDTESA-N 560.584 4.876 30 40 KJEB CCCC1=C(C(=O)OCC)[C@H](c2ccc(O)c(OC)c2)C2=C(C[C@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1 100159307 HIYTUUIHZPPPLD-VEYWIMSWSA-N 539.650 4.956 30 40 KJEB N#Cc1c(N)nc(S[C@H]2CC(=O)N(c3ccc(C(=O)/C=C/c4ccc(F)cc4)cc3)C2=O)c(C#N)c1C1CC1 113563054 IEYTVVIXZRWVEN-YCDBXGQUSA-N 537.576 4.744 30 40 KJEB C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC 408818443 XZHWNLHNWAPSQX-USDTVRPUSA-N 674.573 4.674 30 40 KJEB COc1cc(/C=N/n2c(C)nnc2S)cc(I)c1OCc1ccc(Br)cc1 408855381 MGAQLWBFEGFFQJ-ZVBGSRNCSA-N 559.227 4.712 30 40 KJEB C#CCOc1c(Br)cc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)cc1OC 408898624 QKWLPTXUGSJMEU-UHFFFAOYSA-N 514.416 4.530 30 40 KJEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)cc(Br)c1O 408905778 DSASTXODLWTMHG-PUCVJYRNSA-N 505.390 4.964 30 40 KJEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc(Br)cc1OC 408935428 FFQMPVXCCLWVRS-RISWYLRJSA-N 627.557 4.921 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4sc(C)c(C)c4C#N)c3C)c(=O)n2[C@@H]1c1ccc(F)cc1 409061583 GADHCENJFRNHBO-DJTCXORXSA-N 574.703 4.895 30 40 KJEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(OC)c1OCc1ccc(F)cc1 409107181 QSEMMRAYGVDLHJ-MFKUBSTISA-N 529.568 4.982 30 40 KJEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc1OCC 409142379 KBKLCUACSLXQGC-XDHOZWIPSA-N 528.989 4.763 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)cc1OCC 409271175 JQJJKGUDJHCNCG-GRSHGNNSSA-N 551.365 4.813 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)O)cc1Br 409304215 QKRKFCKGQDJJLF-UHFFFAOYSA-N 567.234 4.618 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O[C@@H](C)C(=O)OC 409321174 GVCAQJTWUHRVMK-CABCVRRESA-N 516.392 4.504 30 40 KJEB CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C\NN2CCN(C3CCCC3)CC2)C(=C4O)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 521205774 RISDZDVHYCURHD-RIPLCMCQSA-N 877.045 4.739 30 40 KJEB COc1cc([C@@H](CC(=O)N2C[C@H]3C[C@H](C2)[C@H]2CCCC(=O)N2C3)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O 1547139286 MMDISPAPOQOJNW-QOVOBDHXSA-N 709.192 4.840 30 40 KJEB COc1ccc(OCc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@@H]4c2ccc(OC)c(OC)c2)cc1 2427247 NXMJOVBIEDVKEB-VWLOTQADSA-N 542.592 4.897 30 40 KJEB CCOC(=O)C1=C(C)N=C2S/C(=N\Nc3ccc(Br)cc3)C(=O)N2[C@H]1c1ccc(OC)cc1 3663833 HNEGEOARFDILEE-KHDLQRJLSA-N 529.416 4.707 30 40 KJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 9437118 SNWWDFHTVYNKJH-PIIWDFAUSA-N 512.606 4.729 30 40 KJEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cc1F 20308643 RSFBUANEHFUROA-SANMLTNESA-N 510.606 4.647 30 40 KJEB COc1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)cc(Br)c1OCc1ccccc1Cl 97959083 ABSJBOKTCIGBMD-KVSWJAHQSA-N 550.816 4.902 30 40 KJEB COc1ccc([C@H]2[C@@H](C(=O)c3ccc(Cl)cc3)N3c4ccc(F)cc4C=C[C@@H]3[C@@]2(C#N)C(N)=O)cc1OC 98009064 NXZUBBVKIGIYCG-DAMQTCOWSA-N 531.971 4.742 30 40 KJEB O=C(C1=C[C@@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@H]3[C@@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 100837876 RGLJPLOSORMVDC-POTDNYQPSA-N 526.951 4.857 30 40 KJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(O)c(OCC)c1 101220593 OGAGRGOGVOQMSO-KCWXNJEJSA-N 551.636 4.749 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(OC)c(OC)c2)nc1C 101277335 RHIQEAYCKVXFNS-ZHHPLPSFSA-N 564.616 4.755 30 40 KJEB C=CCOc1ccccc1C(=O)[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@]12C(=O)Nc1ccccc12 101323340 QFJNZYVRIFQEGH-CBVMVLCFSA-N 540.019 4.919 30 40 KJEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Br)cc2)ccc1OCC(C)C 102175203 XYCJPOSPXOOOOA-CJJGVWJISA-N 571.512 4.936 30 40 KJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 102655692 APJPTPDMVZNCOY-AYWGPLOBSA-N 545.529 4.611 30 40 KJEB CCOc1cc([C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc(Cl)c1OCc1ccccc1C#N 408564932 GMOMVWBLEQOYNG-DGTBWYNQSA-N 532.984 4.758 30 40 KJEB Cc1cc([N+](=O)[O-])c(C)cc1-c1ccc(/C=N\N=c2[nH]c3nonc3[nH]c2=Nc2ccc(Br)cc2)o1 408721660 WNQWNLZGAVZCJO-GATIEOLUSA-N 549.345 4.594 30 40 KJEB C#CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc(Br)cc1OC 408809122 ICYKRJBBJKOALQ-CMISJSSVSA-N 614.521 4.657 30 40 KJEB C#CCOc1ccc2ccccc2c1/C=c1\sc2n(c1=O)[C@H](c1ccc(Cl)cc1)C(C(=O)OCC)=C(C)N=2 408816211 KXAYCBFQYOGNMQ-DBXPASCUSA-N 543.044 4.617 30 40 KJEB C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 408817371 TVSZEVQCIRZIAS-QPWQWLJXSA-N 694.522 4.700 30 40 KJEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cc(I)c(OC)c(OC)c2)S1 408876968 RKYQLOSXVAIFCV-YVLHZVERSA-N 510.353 4.517 30 40 KJEB C=CCOc1ccc(Br)cc1/C=C1/C(=O)NC(=O)N(c2ccc(Br)cc2C)C1=O 408899693 PXVCBZHVKCVRRJ-WJDWOHSUSA-N 520.177 4.751 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccccc1OCc1cccc2ccccc12 408945069 HFAKZFCOQCJBSO-WSBHJNERSA-N 624.694 4.939 30 40 KJEB CCOc1cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)c(Br)cc1OCc1ccccc1 408959041 YBYCUYDQOJPJIJ-XQFWEPFESA-N 697.583 4.947 30 40 KJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OC)c3)C2=O)cc1OCC 409169197 OSCYXQUMHUXDGV-CIAFOILYSA-N 530.986 4.765 30 40 KJEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(Cl)cc1 409177723 IDNQQNSXMMQWFY-UHFFFAOYSA-N 512.031 4.707 30 40 KJEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)cc1OC 409276600 TYNWWHWSKQOCBS-UDWIEESQSA-N 576.412 4.604 30 40 KJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)Nc1cccc(F)c1 409303866 IFZRJKIEJRNPSY-UHFFFAOYSA-N 539.361 4.515 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409408628 YVTQYCLOEHNQIR-MRXNPFEDSA-N 565.380 4.947 30 40 KJEB COc1ccc(-c2csc(N3N=C(C)/C(=N\Nc4cccc5c4C(=O)c4ccccc4C5=O)C3=O)n2)cc1 8425661 JKBHPOPHOYSHAL-QFMPWRQOSA-N 521.558 4.785 30 40 KJEB O=S(=O)(/N=C1\CCCCCN1)c1ccc2sc(NS(=O)(=O)c3ccc4ccccc4c3)nc2c1 13132644 DPEFNWGQICPJRJ-UHFFFAOYSA-N 514.654 4.501 30 40 KJEB C=CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C 14133884 OHCAFHGELBZCHS-QHCPKHFHSA-N 512.079 4.696 30 40 KJEB COC(=O)C1=C(N)N(c2ccc(C(F)(F)F)cc2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccnc1 100155858 PWGQZPQTJLBZTK-ZKMPZPQNSA-N 607.585 4.856 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2ccccc2)nc1C 101278473 CPDYKNZQXDMYFT-JBCNATCCSA-N 504.564 4.738 30 40 KJEB COc1cc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC 102877579 HCPVEMDHRZIZQQ-AHPONGEQSA-N 616.711 4.744 30 40 KJEB CCC[C@@H](C)N1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\c1c(C)n(C)n(-c2ccccc2)c1=O 102921396 PIQYCBDBIPKEAK-CPIOINKZSA-N 505.644 4.633 30 40 KJEB Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N/Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)O 102980622 JPHGXYNGGCIUDO-UVHMKAGCSA-N 572.962 4.826 30 40 KJEB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2ccc(C)cc2)cc1Br 108325430 BUYVLFIISXMDSV-UHFFFAOYSA-N 528.428 4.666 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 408959077 YFCQSEHGJVKPSW-LZKPAXCFSA-N 871.423 4.904 30 40 KJEB NC(=O)COc1ccc(Cl)cc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O 409299610 QZHXRPAZJOTPRM-UHFFFAOYSA-N 507.333 4.863 30 40 KJEB COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1O[C@@H](C)C(=O)O 409299774 VHRVNEQINLEZBS-LBPRGKRZSA-N 628.261 4.804 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCCC)c2)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409357247 IDJIHUSLHCBFOP-KRWDZBQOSA-N 542.061 4.906 30 40 KJEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 409380129 IPUWRHJJBSZDMB-JLPGSUDCSA-N 551.621 4.960 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NC2CCN(S(C)(=O)=O)CC2)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547138501 MMHOJYVGCKAOCZ-SQNFJHRZSA-N 693.240 4.528 30 40 KJEB biogenic COc1cc([C@H](CC(=O)NCCCC(=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 1547208887 WNFHKWHKKPPMAH-NXCSHSNRSA-N 790.266 4.684 30 40 KJEB biogenic COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc([N+](=O)[O-])cc1 2788565 PZUJXRDGNLXNJL-HRFSGMKKSA-N 520.582 4.933 30 40 KJEB COc1ccc(CN2C(=O)[C@@H](CC(=O)Nc3ccc(C(=O)O)cc3)S/C2=N\c2ccc(F)cc2)cc1 9850172 SGHQWCMNUZNEMZ-DSWYMIRZSA-N 507.543 4.693 30 40 KJEB Cc1ccc(/N=C2\S[C@@H](CC(=O)Nc3c(C)cccc3C)C(=O)N2CCCN2CCOCC2)c(C)c1 12650419 TVBXJULRTXIYAH-NFOKUVPFSA-N 508.688 4.603 30 40 KJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1OC 35147143 QJILXIPSJBEIRD-RUZDIDTESA-N 502.523 4.741 30 40 KJEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(Br)cc1 53307392 RMFYKJXMZYEEIO-HXUWFJFHSA-N 540.241 4.666 30 40 KJEB C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccccc1)C(C(=O)OCC)=C(c1ccccc1)N=2 59246155 GPGCCPAHWJGTDL-XZVHRBETSA-N 522.626 4.500 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(F)cc2)nc1C 101277929 WYAYRPOILBDGEJ-MRJHHRETSA-N 522.554 4.877 30 40 KJEB CCOc1cc(Br)c(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCC 101311216 CDUATMVVIHUERU-WHSSRWCZSA-N 587.945 4.744 30 40 KJEB Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)Cc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101313170 DZXHVNWIQDMSPJ-DCBVSXDUSA-N 527.893 4.563 30 40 KJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(Cl)c3)[C@H]2c2ccc(F)cc2)nc1C 102519449 CEDGFQQBHCOCRA-SELCWUDQSA-N 516.934 4.666 30 40 KJEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(F)cc1 102860783 RQABDAUERFBQPR-WGGXKBPPSA-N 544.623 4.857 30 40 KJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(OC)cc2)cc1 102882939 DHDCLJPNEYSYSR-JBCNATCCSA-N 522.579 4.662 30 40 KJEB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c(Br)cc1OCc1ccccc1C#N 408552052 RPJRNEHKIIUMJJ-FSJBWODESA-N 570.465 4.957 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1I 408752238 CKNGSNVADWDOQM-RIYZIHGNSA-N 644.057 4.803 30 40 KJEB C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)cc1OC 408829670 LONJCOXZTLFSGM-FNGUVFISSA-N 702.876 4.619 30 40 KJEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OCC(=O)Nc1ccc(F)cc1 408909297 GFWKSZJEIPAQOX-RAWMCFOBSA-N 532.326 4.754 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Cl)ccc1OCc1ccc(F)cc1 408939719 BNKNBZYRGUNEKE-JRBXKIDESA-N 627.069 4.579 30 40 KJEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCc3ccccc3C#N)c(=O)n2[C@H]1c1ccccc1OC 409106334 LHQSYBBWUHJNDO-OGMUYLFESA-N 592.721 4.563 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(C(=O)O)cc2)c(OC)c1 409291095 BWJDGOWGPVBJOU-UHFFFAOYSA-N 536.382 4.889 30 40 KJEB Cc1ccccc1OCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)cc1 20229242 ICYNVEFWOSNFBE-MUUNZHRXSA-N 514.622 4.983 30 40 KJEB CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)ccc1OCCC(C)C 20533207 GSFZZMJIFVDQQQ-NGOKVRLYSA-N 536.669 4.974 30 40 KJEB CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)/C1=N/Nc1ccc2ccccc2c1S(=O)(=O)O 31939344 KGUBSMWTIFQGFU-SZXQPVLSSA-N 505.581 4.709 30 40 KJEB COC(=O)c1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 35147273 GCPXTLIBVNDMFG-IKJSTBCHSA-N 527.573 4.711 30 40 KJEB COc1c(Br)cc(Br)cc1/C=N/Nc1nc(Nc2ccc(C)cc2)nc(N2CCOCC2)n1 100036607 SXVCPJLEHHPTDG-DHRITJCHSA-N 577.281 4.740 30 40 KJEB Cc1c(Cl)cccc1NC(=O)C[C@@H]1S/C(=N/c2ccc(I)cc2)N(C)C1=O 101649768 RHKLCZAQQFVWLC-QKDOTCOFSA-N 513.788 4.843 30 40 KJEB Cc1ccc(N=c2nc(N/N=C/c3cc([N+](=O)[O-])c(Cl)cc3Cl)[nH]c(N3CCOCC3)n2)c(Br)c1 408721374 QGQSRUFDPNPXDW-OPEKNORGSA-N 582.246 4.606 30 40 KJEB CCOc1cc(/C=C2/SC(=Nc3cccc(Cl)c3)NC2=O)cc(I)c1OCC(=O)O 408748509 DGLNCVALVIIAHM-LZYBPNLTSA-N 558.781 4.698 30 40 KJEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC 408767963 AVBIYGADIPVUAK-MHWRWJLKSA-N 505.752 4.732 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)cc1OC 408838023 QNUFNVPZQFMYBV-FBHQFGEZSA-N 578.996 4.568 30 40 KJEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cc(Br)cc(I)c2O)S1 408845418 GUIFWVDEEZPULA-CHHVJCJISA-N 545.196 4.968 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(I)c(OCc5ccccc5C#N)c(OC)c4)c(=O)n32)cc1OCC 408939082 HXQVNKLXPBTECD-IMLSNNMKSA-N 751.599 4.879 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2cc([N+](=O)[O-])c(Cl)cc2Cl)o1 408947787 JQNXKQSHEDOKBM-UGPBLLATSA-N 648.456 4.682 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(OCC)c(O)cc2Br)C1=O 409006355 JANQFNMRQYDUND-ODLFYWEKSA-N 532.412 4.723 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4sc(C)c(C)c4C#N)c3C)c(=O)n2[C@@H]1c1ccccc1 409057885 WYTTXQYZAAZWCE-JAYSWQADSA-N 556.713 4.756 30 40 KJEB Cc1cc(/C=C2\SC(=Nc3ccc(N4CCOCC4)cc3)N(C)C2=O)c(C)n1NC(=O)c1ccccc1 409211854 OWHUZPRRZNNGHV-FZFZTRJPSA-N 515.639 4.559 30 40 KJEB C#CCN1C(=O)S/C(=C/c2cc(I)c(OCc3cccc(C(=O)O)c3)c(OCC)c2)C1=O 8396215 SJKGPTMKQMRIRV-XDHOZWIPSA-N 563.369 4.637 30 40 KJEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@H]3c3cccc([N+](=O)[O-])c3)cc2)c1 8744116 LJGZNNGCQQIKJD-AREMUKBSSA-N 515.566 4.622 30 40 KJEB COC(=O)c1ccc([C@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1 8964799 KMASJEGKTCPBQQ-GDJIYFAZSA-N 514.534 4.832 30 40 KJEB biogenic COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(Cl)c3)[C@H]2c2ccc(F)cc2)nc1C 9275737 WRYDOTNJPMDCTD-GOSISDBHSA-N 516.934 4.822 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCCN(C)C)cc1OC 20065324 FONHQJDRMOPMII-MHZLTWQESA-N 524.658 4.967 30 40 KJEB Cc1cc(O)c(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c2c1C(=O)/C(=C/c1ccc(F)cc1)O2 41584983 ITFLAPKMBFTDBV-ZMFRSBBQSA-N 502.542 4.502 30 40 KJEB C#CCOc1c(Br)cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1Br 100215715 JKHRVKASYOZLBF-IBGZPJMESA-N 543.211 4.965 30 40 KJEB C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@]23C(=O)Nc2ccccc23)c1 101332049 BWRMWOHXPNBHRU-GLKSXAEWSA-N 540.019 4.919 30 40 KJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccc(C)o3)cc2)c1 102707451 CPYBAGUUGBYHQD-DFXXOVSGSA-N 530.621 4.619 30 40 KJEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Br)cc2)cc1 102886535 GFNHKSOWCKOOCO-MOBKVPTQSA-N 501.421 4.610 30 40 KJEB CCOc1ccccc1/N=C1\S[C@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)C(=O)N1[C@H](C)COC 103000060 SXQSFSNOCPNNBW-YDHJLWEYSA-N 520.995 4.642 30 40 KJEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)ccc1OCc1ccc(I)cc1 408749861 JQTAPKOFQSFWKC-KSEXSDGBSA-N 504.284 4.628 30 40 KJEB Cc1cc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)c(OCC#N)c(Cl)c3)C2=O)ccc1Br 408757492 YEBCAQBORWYVGG-NTUHNPAUSA-N 509.143 4.633 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCc4ccc(C#N)cc4)c(OC)c3)c(=O)n2[C@H]1c1cccs1 408769893 QHUAWTIOXKQXIT-QARYAGPDSA-N 697.576 4.924 30 40 KJEB COC(=O)C1=C(C)N=c2s/c(=C\c3cn(Cc4ccccc4C#N)c4ccccc34)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC 408947491 QFHYUQVJJXVGBR-ONOZBBEISA-N 609.107 4.945 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 409063868 AHDHQKYEAIIKBT-BUVRLJJBSA-N 543.532 4.586 30 40 KJEB CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409277766 BYYXYKBNEYZFSZ-AWEZNQCLSA-N 545.390 4.577 30 40 KJEB COC(=O)[C@H](C)Oc1c(I)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OC 409291978 RRRZKECPJBJZJR-INIZCTEOSA-N 589.430 4.880 30 40 KJEB CC[C@H](C)Oc1c(OC)cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c1Br 409350922 UVGXBAQKBHPQNS-NSHDSACASA-N 525.197 4.695 30 40 KJEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4Cl)o3)c(=O)n2[C@H]1c1ccccc1 1833967 RKCIYZKPPOOHSL-ZDQFFALBSA-N 517.006 4.878 30 40 KJEB COc1cc(/C=C2\S/C(=N\Cc3cc(C)cc(C)c3)NC2=O)cc(I)c1OC 59399122 QBZADRYENLTUPS-ZDLGFXPLSA-N 508.381 4.685 30 40 KJEB CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1 97955194 DCHHFRWCCWYDEC-RCDICMHDSA-N 534.590 4.743 30 40 KJEB CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)ccc1OC(C)=O 100597738 HQLJLVLEXXBWRQ-PIIWDFAUSA-N 535.593 4.562 30 40 KJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(Br)c1 102650632 WYJAXBHPDBKLSB-IYGWJSLMSA-N 527.459 4.926 30 40 KJEB CCOC(=O)[C@@]1(C#N)[C@@H](c2ccc(OC(C)=O)c(OC)c2)[C@@H](C(=O)c2ccc(OC(C)=O)cc2)N2c3ccccc3C=C[C@@H]21 102893596 QMHDHWVBSKKDIG-MNHGUUTPSA-N 594.620 4.870 30 40 KJEB CCc1ccc(/N=C2\S/C(=C\c3ccc(-c4ccc(S(=O)(=O)N5CCOCC5)cc4)o3)C(=O)N2CCOC)cc1 102923933 KJUXKXSCPPNBDW-FFKKSUQSSA-N 581.716 4.780 30 40 KJEB CCOc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc(I)c1OC(C)=O 408762607 PQGKKWULCODTMM-WQRHYEAKSA-N 522.364 4.815 30 40 KJEB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)c(Cl)c3)C2=O)cc1OC 409195775 QIJNOHWEOGUGAD-GRSHGNNSSA-N 535.803 4.798 30 40 KJEB COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc(Br)c1OCC(N)=O 409306898 SIMIVBUCFBEXJL-UHFFFAOYSA-N 581.810 4.981 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)OC(C)C 409334884 NLKXMEGIVMJUMG-UHFFFAOYSA-N 545.390 4.622 30 40 KJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Br)c1OCC(=O)Nc1ccccc1F 409406718 KVAWWKREGMQZDJ-MFRYECHYSA-N 635.284 4.908 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409407479 UFGBTAARTBDSRT-MRXNPFEDSA-N 520.929 4.838 30 40 KJEB Cc1c(C)c(S(=O)(=O)NN/C=N/CCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(C)c2c1OC(C)(C)C2 504269324 YUMOVWGGELTYES-GDLZYMKVSA-N 648.782 4.909 30 40 KJEB COC(=O)C[C@@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1cc2ccccc2nc1O 524731788 KNYRRZLVPQBTOO-IWZUZTOOSA-N 567.978 4.693 30 40 KJEB biogenic C[C@@H](Oc1ccc(Cl)cc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O)C(=O)O 1531224044 PKSANRQDQUREIC-UNBWZSTCSA-N 506.784 4.844 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OCC)c(I)c1 1531238748 VABLOKGNGNCSSF-LGJNPRDNSA-N 612.262 4.930 30 40 KJEB COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCc1ccccc1 8383704 NPTKXVMXWVLLJR-WKRVVKTRSA-N 584.669 4.508 30 40 KJEB CC(C)(C)c1ccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 8904573 NFLSGDFICNMWDY-CZNAVJSXSA-N 502.611 4.874 30 40 KJEB COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccccc1Br 12584788 KJFYSSAHWJVZRZ-LPYMAVHISA-N 505.350 4.613 30 40 KJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(OC)c(OC)c2OC)cc1OC 13571730 YDRPHXBRZSLUFJ-VOIUYBSRSA-N 506.555 4.984 30 40 KJEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(CC)CC)c1 20328090 DDHFHBGJBXDZCR-CCLHPLFOSA-N 504.627 4.885 30 40 KJEB O=C(N1CCOCC1)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 68575156 NYSRYFACITWHGT-UHFFFAOYSA-N 533.178 4.855 30 40 KJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(F)c2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 97957015 COJKDBKLDFWFOQ-SANMLTNESA-N 558.647 4.949 30 40 KJEB COc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)ON=C3CCCCC3)n2)cc1OC 98043191 MEESSAWGWFHLJU-UHFFFAOYSA-N 529.537 4.597 30 40 KJEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 101316852 ZSPREJJMFJLVRJ-AUGDDYMYSA-N 523.385 4.856 30 40 KJEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 102605720 IXEHZTBIMRWBOA-AYWGPLOBSA-N 534.590 4.840 30 40 KJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)cc1OCC 102890061 SGUIRXDCDSDEKC-NSOCNUKWSA-N 514.578 4.824 30 40 KJEB COC(=O)COc1ccc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)cc1OC 408752037 FMKPUTYJPLJQDQ-ZDLGFXPLSA-N 505.390 4.518 30 40 KJEB C=CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1Cl 408822941 CWRAOANDXASVCX-YJADQXIJSA-N 543.472 4.978 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCc2cccc(C)c2)c(OC)c1 408939570 BKDCTAFTRRENNM-KOMPRGEESA-N 697.583 4.866 30 40 KJEB 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)cc1Cl 409036980 MOGZPQRCONYWHJ-ZSJKCPIUSA-N 615.535 4.913 30 40 KJEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409141189 UPJAAJYERRCMRS-MRXNPFEDSA-N 508.673 4.640 30 40 KJEB COc1ccc(CN2C(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)SC2=Nc2ccccc2)cc1 409245570 VZEGEYATHQWGJI-BOJSJVFISA-N 543.645 4.737 30 40 KJEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cc1OC 409275391 JBJNFCZVKWCYJX-YBFXNURJSA-N 567.788 4.884 30 40 KJEB CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(=O)N1CCOCC1 409316824 NGZANEJGYGGIIN-KRWDZBQOSA-N 650.368 4.954 30 40 KJEB COc1cc(Cl)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1OC(C)=O 1531173897 ICSITFWJTBXSBH-GATIEOLUSA-N 506.784 4.926 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(Br)c1OCC(=O)OC 1531340925 YGAHTCFDCXYHGI-KIBLKLHPSA-N 571.653 4.961 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)N[C@H](CCS(C)(=O)=O)c2nc(C)no2)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547139679 XQPXJBULKBKNIM-LBAOJPTGSA-N 734.249 4.972 30 40 KJEB biogenic CCOc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)ccc1O 9357048 VGNJLOWKPLNZMF-SANMLTNESA-N 502.567 4.999 30 40 KJEB COc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2Cc2cccnc2)ccc1O 9380700 YOWSSDKPCBMIIK-SANMLTNESA-N 502.567 4.918 30 40 KJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(C)c1 19892729 KAPFFIGKABQADT-SKCUWOTOSA-N 505.611 4.954 30 40 KJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Br)cc2)cc1Cl 20228050 MNTIMSJTAGQDTO-HXUWFJFHSA-N 507.812 4.641 30 40 KJEB CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2Cc2ccccc2)cc1 100214406 NBDMBVGEEOZLFY-PYPJAORVSA-N 531.590 4.722 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N[C@@H]3S/C(=C\c4ccc(OCC(=O)OC)c(OCC)c4)C(=O)N32)cc1OC 100304142 QPCUUDXEWVDBSY-WKYVEISSSA-N 624.712 4.592 30 40 KJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(Br)cn3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 102604621 HNPFUMDOLRYYIX-MRJHHRETSA-N 524.327 4.777 30 40 KJEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)S1 408963873 ANKVLINEYGUALV-MTJSOVHGSA-N 501.033 4.595 30 40 KJEB C#CCOc1c(Br)cc(Br)cc1C1C2=C(CCCC2=O)N(CC(=O)O)C2=C1C(=O)CCC2 409042536 NCVWMBSECYYBBQ-UHFFFAOYSA-N 563.242 4.722 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1cccc([N+](=O)[O-])c1 409276669 UXBQQJGRLXBNIZ-UHFFFAOYSA-N 552.341 4.999 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)N2CCOCC2)c(OC)c1 409301049 CJTPVOJJCWIFNA-MRXNPFEDSA-N 636.341 4.563 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC(C)C)c(OC)c1 409314271 SCQKRNGMPSQBLX-MRXNPFEDSA-N 530.419 4.894 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(O[C@H](C)C(=O)OCC)c([N+](=O)[O-])c1 1531325263 GNBOKLPTHFYJCQ-SUZBBLJPSA-N 565.808 4.886 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(=O)OC)c(OC)c1 1531350977 GPDQEWGYJQVLHV-RPPGKUMJSA-N 536.810 4.598 30 40 KJEB COc1ccc([C@H]2C(C(C)=O)=C(Nc3ccc(Br)cc3)C[C@@](C)(O)[C@@H]2C(C)=O)cc1OC 709653 SAZZPPPVSSVQOI-ISJGIBHGSA-N 502.405 4.865 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@H]1c1sccc1C 17166897 AITRTEHROQZDSF-ANJVHQHFSA-N 509.624 4.779 30 40 KJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@H]1c1ccc(Br)cc1 20219778 KYBMOCKTJHDSPI-HSZRJFAPSA-N 525.447 4.715 30 40 KJEB C=CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCc1nc2cc(C(=O)OC)ccc2c(=O)[nH]1 23968484 WKDOYKLQPZNEOV-UHFFFAOYSA-N 519.627 4.656 30 40 KJEB O=C(CSc1ncc(C(F)(F)F)cc1Cl)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1 97979200 LYMRJKYLFNGHJF-UHFFFAOYSA-N 520.986 4.735 30 40 KJEB O=C(C[C@@H]1S/C(=N/S(=O)(=O)c2ccc(Br)cc2)N(C2CCCCC2)C1=O)Nc1ccc(F)cc1 101042752 NCQAKNNANHMGNV-LGADCTONSA-N 568.490 4.938 30 40 KJEB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl 101308937 CVSWIWXXQUDAHX-PITQIPGUSA-N 584.547 4.731 30 40 KJEB CCOc1cc(Br)c(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCC 101311206 QIZATGYQOUUTCH-WHSSRWCZSA-N 587.945 4.744 30 40 KJEB CC(C)Oc1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 102374097 UCBBIVRDEZTLIE-AYWGPLOBSA-N 524.415 4.945 30 40 KJEB COc1ccc(NS(=O)(=O)c2cc(N/C(=N/S(=O)(=O)c3cccs3)c3ccccc3)ccc2N2CCOCC2)cc1 102937505 NITIDBBWLLITKI-UHFFFAOYSA-N 612.755 4.642 30 40 KJEB C=CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1I 163921611 NZPRHDYEEUGVBT-CVGPFBNFSA-N 726.374 4.881 30 40 KJEB O=C1NC(=Nc2ccc([N+](=O)[O-])cc2Cl)S/C1=C/c1cccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 408752172 GPFLNYPZQRNBDI-RGVLZGJSSA-N 560.953 4.816 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(-c5ccc([N+](=O)[O-])cc5)o4)c(=O)n32)cc1 408845441 GXHWQHMZNKOFAE-CMISJSSVSA-N 571.611 4.531 30 40 KJEB N#Cc1ccccc1Cn1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)c2ccccc21 409012931 LPVLWIBJAWCFFZ-RDRPBHBLSA-N 561.667 4.946 30 40 KJEB N#Cc1ccccc1COc1ccc2ccccc2c1/C=C1/NC(=O)N(CC(=O)Nc2ccccc2F)C1=O 409211531 JTFQVLIJHLFEAU-CVKSISIWSA-N 520.520 4.961 30 40 KJEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)cc1OCC(=O)O 409278770 FCTYRIGDGRGICI-UHFFFAOYSA-N 528.403 4.951 30 40 KJEB NC(=O)COc1c(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 409283245 RREZECGOULNWJB-UHFFFAOYSA-N 641.232 4.989 30 40 KJEB C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1nc(-c2ccccc2)c(C)s1 409355671 DNLORSMIYPXWLX-UHFFFAOYSA-N 518.668 4.865 30 40 KJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccc([N+](=O)[O-])cc2)cc1OC 863438 GCCWDGOLMBAUPH-AFMDSPMNSA-N 506.555 4.925 30 40 KJEB O=C1/C(=C/c2cc(I)cc(I)c2O)Sc2ccccc21 4180394 QNZUALQVLBDZQZ-MLPAPPSSSA-N 506.102 4.931 30 40 KJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc(OCCOc2ccccc2C)cc1 20219539 YGQDZIOFUVQDNA-MHZLTWQESA-N 518.610 4.966 30 40 KJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 59091393 OLLFTQQOVXUYHI-AREMUKBSSA-N 527.533 4.914 30 40 KJEB CC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc(Br)cc2)cc1 101069853 IOAKKKUTFGEKGF-MOBKVPTQSA-N 536.338 4.942 30 40 KJEB C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccccc1C(C)C 110048814 IIIXYULSZOLBEE-WYMLVPIESA-N 535.670 4.665 30 40 KJEB N#Cc1c(N)nc2sc(C(=O)OC3CCN(C(=O)Nc4ccccc4)CC3)c(N)c2c1-c1ccsc1 215745279 NUTBJJQXYBZNCC-UHFFFAOYSA-N 518.624 4.914 30 40 KJEB COc1ccc(-c2ccc(/C=N\N=c3[nH]c4nonc4[nH]c3=Nc3ccc(Br)cc3)o2)cc1Cl 408721206 MIFDSROUSFYFOJ-GATIEOLUSA-N 540.765 4.731 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccccc2)c(Br)c1 408951897 NNLUAJSWBRILTB-BVTFRONHSA-N 653.530 4.549 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\SC(NC(=O)c3ccc(C)cc3)=C(C(=O)OCC)C2=O)cc1OC 409007832 SQEICMSLKMXPIK-ZHZULCJRSA-N 556.434 4.640 30 40 KJEB CCOc1cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc(I)c1OCc1ccccc1F 409143384 LYVRQDMLPIROOE-OAQYLSRUSA-N 593.389 4.872 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)OC)cc1Br 1531329466 WPVURAKSJHQYFE-RCMPGLAHSA-N 581.261 4.878 30 40 KJEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC(=O)O 1531384412 GRMMKQXPEHCFND-KKMKTNMSSA-N 542.773 4.834 30 40 KJEB C#CCOc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 1531385742 WXYDWEGNCPXUFR-CVKSISIWSA-N 503.312 4.628 30 40 KJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@@H]2c2ccc(O)cc2)cc1OC 1104762 DEEGMUVAWZOPQV-DEOSSOPVSA-N 538.394 4.993 30 40 KJEB CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC)[C@H]3c2cc(OC)c(OC)c(OC)c2)cc1OC 8430412 FLRBCLCBWUVXFU-XRHLQHRESA-N 537.609 4.654 30 40 KJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(Cl)c3)[C@H]2c2cccc(F)c2)nc1C 8934695 RDLWQKZUSXKOLA-GOSISDBHSA-N 516.934 4.822 30 40 KJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1OC 9234862 BKEWSUPUMHSDOV-CJJGVWJISA-N 510.631 4.646 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(OC)cc2OC)nc1C 53319121 YUMLKOCBWJRWIT-QFIPXVFZSA-N 552.605 4.745 30 40 KJEB COC(=O)C1=C(C)N(c2ccc(F)cc2)/C(=C\c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C1=O 58882539 UDVVLUDVMBVGPW-IWIPYMOSSA-N 504.489 4.860 30 40 KJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 102492184 PLDOSMUXLZDFJC-IUKMQXEJSA-N 509.603 4.702 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc(C)cc2)c(Br)c1 408942612 DVSAASQBYFFRKC-VLHNTZRTSA-N 667.557 4.857 30 40 KJEB C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 408985561 NKWXKWPPHRRELP-FWESEHMYSA-N 689.584 4.736 30 40 KJEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(OCC(=O)N3CCOCC3)c2)cc1C(C)C 409291638 QMVMLBYYDWAGFI-UHFFFAOYSA-N 554.647 4.624 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)Nc2ccccc2F)c(OC)c1 409300885 AUAZCTDFLUKNKI-UHFFFAOYSA-N 553.388 4.769 30 40 KJEB C=CCc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)OC 409305669 NJPQUCQIKIKDEW-UHFFFAOYSA-N 542.430 4.628 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1O 409320496 QBMIEMKTQRTSSU-JTQLQIEISA-N 524.169 4.931 30 40 KJEB 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507.583 4.733 30 40 KJEB C(=N/Nc1ccccn1)\c1ccc(O[C@@H]2OCCO[C@@H]2Oc2ccc(/C=N/Nc3ccccn3)cc2)cc1 12524175 XQPFNEJHABWAAD-SOOXXIQNSA-N 510.554 4.525 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCC)c(OCC)c4)c(=O)n32)cc1OCC 100305630 RSDGVRBUMLEOND-LAUBZIAYSA-N 592.714 4.559 30 40 KJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)[C@@H]2c2ccc(Br)cc2)nc1C 102716552 BPQJZTOUGPYNSM-GHNGSUTGSA-N 543.395 4.636 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCc2ccc(C)cc2)c(OC)c1 408951192 MVVYHDZSRNWOCB-KOMPRGEESA-N 653.132 4.757 30 40 KJEB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3c(C)n(Cc4ccc(C#N)cc4)c4ccccc34)c2=O)=N1 409050443 VROPRYXJENAGQW-NBQDTTAVSA-N 572.690 4.981 30 40 KJEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(Br)c(OCC)cc2OCC)S1 409083124 NNKIIOHDPURYEK-BOPFTXTBSA-N 512.422 4.594 30 40 KJEB N#Cc1ccccc1COc1ccc(Br)cc1/C=C1/NC(=O)N(CC(=O)Nc2ccccc2F)C1=O 409213240 RWLXCCKMBAITTM-WSDLNYQXSA-N 549.356 4.570 30 40 KJEB Cc1cc(/C=C2\SC(=Nc3ccccc3)N(CCCN3CCOCC3)C2=O)c(C)n1-c1ccccn1 409241529 ODCXRXBCHOBRFW-GHBHLSEMSA-N 501.656 4.815 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)Nc1cccc(F)c1 409283331 QOGIRKQVNVJCCK-UHFFFAOYSA-N 568.359 4.668 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(O)c(I)c1 409323981 QMVBPLIEJYDWOR-UHFFFAOYSA-N 638.041 4.909 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1O[C@@H](C)C(=O)O 409327014 PXUVOGIYVQXEHM-LBPRGKRZSA-N 567.234 4.617 30 40 KJEB O=C(COc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br)Nc1cccc(F)c1 409359009 MKLJDELZGJDJSX-UHFFFAOYSA-N 590.203 4.666 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(OC)c1OCc1ccc(I)cc1 409374627 VIVWEZIXKRFOLE-LPYMAVHISA-N 598.393 4.862 30 40 KJEB COc1cc([C@H](CC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc([N+](=O)[O-])c2=O)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O 1547211043 KYIWSTFITXXGRQ-GTSSTILDSA-N 750.157 4.696 30 40 KJEB biogenic O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(Br)c1)c1ccc(Br)cc1 1458601 UVIFTBMLBBMDEP-OAQYLSRUSA-N 564.274 4.512 30 40 KJEB Cc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)c2ccc(OCCSc3nnnn3-c3ccccc3)cc2)cc1 3167491 OHCVFVOLTJBCHQ-SJCQXOIGSA-N 570.700 4.873 30 40 KJEB CCOC(=O)C1=C(C)N=C2S/C(=N\Nc3ccc(Br)cc3)C(=O)N2[C@@H]1c1ccc(OC)cc1 3663835 HNEGEOARFDILEE-YADXCZPOSA-N 529.416 4.707 30 40 KJEB CCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(OC)c(OC)c1)C2 6197134 MFXDUUWYURMCER-MMTVBGGISA-N 521.610 4.654 30 40 KJEB CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(OC(=O)C(C)C)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 85898594 ZUADJZOWTIKNGE-ZBDMZDPPSA-N 834.960 4.910 30 40 KJEB CCCCCCCCn1c(=N)c(C(=O)NCCc2ccc(OC)cc2)cc2c(=O)n3cccc(C)c3nc21 101098162 ZCOSUVZSAZHDDY-UHFFFAOYSA-N 515.658 4.779 30 40 KJEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]3c2ccc(OC(C)=O)c(OC)c2)cc1OC 101220573 MCAKNBUVHVSDJK-IPBJYNAHSA-N 593.673 4.968 30 40 KJEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Br)cc2)cc1 102886536 GFNHKSOWCKOOCO-HOGKFDNTSA-N 501.421 4.610 30 40 KJEB CC(C)Oc1c(I)cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1I 112254882 MUDDLALLQKVYKC-UFWORHAWSA-N 596.119 4.945 30 40 KJEB C=CCOc1ccc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 408624799 USSQLWSGYFTPLZ-UHFFFAOYSA-N 526.611 4.501 30 40 KJEB CCOC(=O)COc1c(I)cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1I 408794850 KDLBNCWQACSESL-HXUWFJFHSA-N 685.252 4.579 30 40 KJEB 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 409035815 UFVLEJRXJPLPTH-CRCYZHLCSA-N 704.583 4.772 30 40 KJEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Br)c1O[C@@H](C)C(=O)O 409295194 QDKGUKJTTQIEPX-LBPRGKRZSA-N 567.234 4.617 30 40 KJEB O=C(Oc1c(Br)cc(Br)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccccc1 409409681 PYFXENSSKRBTLL-KODHJQJWSA-N 544.199 4.572 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n(CC(=O)OC)c2ccccc12 1531329131 FWYQCFJLHMOTTR-MZJWZYIUSA-N 509.404 4.820 30 40 KJEB COc1ccc(/C=N/OCc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@H]4c2ccc(OC)c(OC)c2)cc1 1897584 GJXIUYCNVPADGB-UDMCBJCISA-N 569.618 4.868 30 40 KJEB CC1(C)CC(=O)C2=C(C1)N(C[C@H]1CCCO1)C(=O)[C@]2(NC(=O)c1ccc(Cl)cc1Cl)C(F)(F)F 12402180 KOLYEJCFQKMHGH-DMZKTXOQSA-N 519.347 4.689 30 40 KJEB Cc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/c3c(C)nn(-c4cccc(Cl)c4)c3Cl)NC2=O)cc1 12566925 ZMBNGTBWKKMEMB-XDWZDTHNSA-N 515.426 4.746 30 40 KJEB COc1ccc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(Cc3ccccc3)C(C)=C2C(=O)c2ccccc2)cc1OC 98006026 OFIGJBVBMCKXDS-NDEPHWFRSA-N 538.522 4.934 30 40 KJEB CCc1cccc(CC)c1N1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 101317238 DUJXDPBDMAMDDJ-ZOKOYMJPSA-N 571.765 4.549 30 40 KJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(CC)CC)cc1OCC 102880461 OYXBLHMWHMMCQC-YFVVEFNMSA-N 536.669 4.961 30 40 KJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1ccc(Br)cc1 102926089 WUSRTLZYVWEWNC-MOBKVPTQSA-N 501.421 4.530 30 40 KJEB 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(c3ccccc3Cl)C(=O)[C@@H]12 408866229 GEQVAWMHYCEIHW-PMZYMBCXSA-N 574.036 4.684 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OCC 408921261 MQJAOISNTTYHMP-CMISJSSVSA-N 564.729 4.872 30 40 KJEB C#CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OC)c(OC)c1)C(C(=O)OCC)=C(c1ccccc1)N=2 408987551 QLKCXSUFSOJXCG-CLNXTWJPSA-N 615.107 4.618 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(Br)cc(I)c2O)C1=O 409005864 GTMDKKXWEQNBTP-SXGWCWSVSA-N 614.255 4.929 30 40 KJEB CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1Br 409285776 OHJBHSUHJSXFJP-ZDUSSCGKSA-N 551.235 4.697 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)OC(C)C)c([N+](=O)[O-])c1 409310000 OZWPKTUIAOMJEV-UHFFFAOYSA-N 565.808 4.886 30 40 KJEB CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1O[C@@H](C)C(=O)OC 409322198 JHBJDGDAMSUDFV-HOTGVXAUSA-N 530.419 4.894 30 40 KJEB C#CCOc1c(I)cc(I)cc1/C=N/Nc1nc(=Nc2ccc(C)cc2Br)nc(N2CCOCC2)[nH]1 409335219 PHIWCWNFNDBHHP-CCVNUDIWSA-N 774.199 4.612 30 40 KJEB CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3C#N)c(I)c2)SC1=S 409378995 UAVCHBIOYYLCJR-ZDLGFXPLSA-N 506.390 4.963 30 40 KJEB 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(Cl)c1 604404228 LVYIRSNTJFUMHL-UDKIAPJWSA-N 574.413 4.727 30 40 KJEB biogenic COC(=O)c1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2cc(OC)c(OC)c(OC)c2)C4=O)cc1 1081802655 RFFAOODWTPGTGY-QVQQHXNLSA-N 516.502 4.556 30 40 KJEB COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1OCC#N 1531197242 KDUWRZADMKKRRB-ZRGSRPPYSA-N 595.235 4.854 30 40 KJEB Cc1cccc(N2CCN(c3nc4ccccc4nc3[C@@H](C#N)C(=O)NCCc3ccccc3)CC2)c1C 9465229 SSQYZIDLFIPCGM-RUZDIDTESA-N 504.638 4.539 30 40 KJEB C=CCN1C(=O)/C(=C/c2c(N3CCC(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S 12294095 GEPVWSRYXXBVTN-PYCFMQQDSA-N 502.665 4.541 30 40 KJEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1c(C(=O)OCC)oc2ccccc12 23989326 HRSKEYIFAHVBCU-UHFFFAOYSA-N 522.583 4.705 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc1OCC 27529815 SULXPUBALBYEGA-LFVRLGFBSA-N 521.595 4.750 30 40 KJEB CCN1C(=O)/C(=C/c2cc(I)c(O)c(OC)c2)S/C1=N/c1ccc(OC)cc1 97466886 RUOITXLKNASMMN-XAEZOWLJSA-N 510.353 4.638 30 40 KJEB O=C(C[C@@](F)(C(F)(F)F)C(F)(F)CC(=O)[C@@](F)(CO)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F 100502039 OSHIDADUGQHXMQ-BQBZGAKWSA-N 534.162 4.907 30 40 KJEB COc1ccc(/C=N/N=C2/S[C@@H](CC(=O)Nc3ccc(Cl)cc3)C(=O)N2c2cccc(O)c2)cc1OC 100860022 OQBLOVXWJBXFHK-VYWACZOYSA-N 539.013 4.930 30 40 KJEB COc1cccc(NC(=O)C[C@@H]2S/C(=N/S(=O)(=O)c3ccc(Br)cc3)N(c3ccccc3)C2=O)c1 100972954 XBDFSYCNXIWRCK-BPMVYWJCSA-N 574.478 4.680 30 40 KJEB N#Cc1c(NC(=O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)sc2c1CCN(Cc1ccccc1)C2 101313022 YKFKWZGLDHCMSR-UHFFFAOYSA-N 539.627 4.958 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 103863404 CNKZYVGJCOHNOK-ZUXOAJPSSA-N 582.678 4.518 30 40 KJEB C=CCOc1c(I)cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)cc1OC 106766044 JBKIAVYCNUWJJF-RGEXLXHISA-N 537.375 4.980 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC#N)c(Cl)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C 408833412 JZYAIQSZHYWUPX-XPCGLTFESA-N 586.497 4.795 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC 408906800 KOYKMYPDGRSMGD-MRWVFDTMSA-N 639.730 4.665 30 40 KJEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccccc2OCc2ccc(Br)cc2)C1=O 409078175 GVNUILORGBOTMZ-UYRXBGFRSA-N 516.413 4.986 30 40 KJEB Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)c3ccccc32)cc1 409178114 FAERMICSJZWWDN-RVTDYMQWSA-N 567.645 4.729 30 40 KJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(I)c1OC(C)C 409278042 CSMZCWSGXUWFSD-UHFFFAOYSA-N 556.198 4.750 30 40 KJEB COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(OC)c1OCC#N 409278516 FUACBQLPMBCUTL-UHFFFAOYSA-N 510.506 4.620 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(Br)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC 409289202 LIKQXFLAASKAET-CYBMUJFWSA-N 581.261 4.705 30 40 KJEB C=CCc1cc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@@H](C)C(=O)O 409316602 YWVGITYRPQHETM-INIZCTEOSA-N 542.430 4.973 30 40 KJEB 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(-c3cc(C(=O)O)ccc3Cl)o1)C2=O 604404575 DRFPEBBCSMQKMR-SRGAZSELSA-N 708.507 4.801 30 40 KJEB biogenic CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1OCC(=O)OC 1531269825 MDLKYXXZEWOEMB-BTIIEKFUSA-N 506.784 4.760 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccc(OCC(N)=O)cc2)c1C 1531342804 NMMVBNZCNHKFSP-WGNGTQIVSA-N 550.457 4.826 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 1531383148 YKPTZEYXLDZWCE-VBICMNQQSA-N 505.958 4.938 30 40 KJEB Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3cccc(/C=C/C(=O)c4ccccc4)c3)c(O)c12 6137678 YOSNYVQMEXJDJZ-KHCSPXTLSA-N 553.574 4.933 30 40 KJEB COc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1OC 34888310 HPCXPFNJSIBWTH-MVYHEMRASA-N 509.624 4.849 30 40 KJEB CC(C)(C)C(=O)/C(C#N)=c1/s/c(=C\c2ccc(Br)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1 97981836 OLTIEGVNPNPAAF-QEYQBEGQSA-N 535.385 4.799 30 40 KJEB CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)ccc1OCCC(C)C 102888382 BOXQWMTUFZWYJN-TXTDGAROSA-N 552.668 4.655 30 40 KJEB 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(=O)O)[C@@H]5CCOC(C)(C)C5)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 204880276 KQOPKFIJUXNNOY-LAKYYTEHSA-N 667.888 4.992 30 40 KJEB O=C1NC(=Nc2ccccc2I)S/C1=C/c1cc(Br)ccc1O 408750054 WUODPFZMGINGNK-RIYZIHGNSA-N 501.143 4.651 30 40 KJEB COC(=O)COc1c(Br)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409304408 LEHHUPSMKIXZDZ-UHFFFAOYSA-N 596.232 4.561 30 40 KJEB COc1ccc(CCN2C[C@H](O)C(C)(C)COCCC[C@H]3CN(Cc4cccc(C#N)c4)CC[C@H]3CC2=O)cc1 1534612062 DXZMAHMVURZPGV-QMOZSOIISA-N 547.740 4.664 30 40 KJEB CC[C@H](Sc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1sc2c(c1C#N)CCCC2 2757760 RUVJGVFBIFIXNI-FQEVSTJZSA-N 518.668 4.696 30 40 KJEB COc1ccc(CN2C(=O)C[C@H](C(=O)Nc3ccc(C(=O)O)cc3)S/C2=N\c2ccccc2F)cc1 8868992 VGMBUWWOKBOBMA-DSWYMIRZSA-N 507.543 4.693 30 40 KJEB CCN(CC)c1ccc([C@@H]2C3=C(C[C@H](c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3ncnn32)cc1 18198135 GJNYAFADSCDGGP-HFJWLAOPSA-N 503.603 4.566 30 40 KJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cc(OCC)c(O)c([N+](=O)[O-])c1 29748170 ZMHVVIMSWCRRRY-GYCJOSAFSA-N 542.610 4.702 30 40 KJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1OC 35147235 AOGOFQCIFTWSTO-OAJCAZATSA-N 514.534 4.833 30 40 KJEB O=C(C[C@H]1S/C(=N/S(=O)(=O)c2cccs2)N(C2CCCCC2)C1=O)Nc1ccc(Cl)cc1 36629339 KDGKJTLMYRSELI-LWYOUWALSA-N 512.078 4.752 30 40 KJEB COc1ccc(/N=C2/S[C@H](CC(=O)Nc3ccccc3OC)C(=O)N2Cc2ccccc2OC)cc1 96400498 LESWHJWIPZBAEV-IVMFAJHQSA-N 505.596 4.873 30 40 KJEB COc1ccc(CCN2C(=O)C[C@H](C(=O)Nc3ccc(C(=O)O)cc3)S/C2=N\c2ccccc2F)cc1OC 100129975 OJZLGXCLBLWFRF-XMWFGAJLSA-N 551.596 4.744 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OCC)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 105517643 PDBBHGMAPSNRQJ-SAGCDJCOSA-N 622.747 4.714 30 40 KJEB CCOC(=O)COc1c(Br)cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc1OCC 408848489 VIQQNDIQJRVRNK-WQRHYEAKSA-N 523.380 4.820 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(OCc2ccc(C)cc2)c(OC)c1 408943044 FBJHKBIQQUXQLX-JOTBEHJOSA-N 744.583 4.708 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1c(OCc2ccc(C#N)cc2)ccc2ccccc12 408958670 WIANMDYSHFTACH-DERCLOOTSA-N 649.704 4.811 30 40 KJEB CNC(=S)N/N=C/c1cc(I)c(OCCOc2cc(C)ccc2C(C)C)c(OC)c1 408971408 NXWBGNKKNPSVSJ-DHRITJCHSA-N 541.455 4.617 30 40 KJEB C=CCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C1=O 409094431 DSIMJDISQKKZLW-WOJGMQOQSA-N 521.364 4.837 30 40 KJEB CCOc1cc(/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 409182955 PLSSTJKIIQTDFP-BVHOXTEGSA-N 554.397 4.866 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)Nc1ccc(C)cc1 409278841 FISGEDUUDOJMSU-UHFFFAOYSA-N 564.396 4.838 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@@H](C)C(=O)OCC 409312287 KJGYYVGICZYCMV-INIZCTEOSA-N 500.393 4.714 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(OC)cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 1531317774 SWIJTRRUCMJILL-OLVSFFJFSA-N 560.445 4.902 30 40 KJEB CCc1ccc(S(=O)(=O)/N=C2/S[C@H](CC(=O)Nc3ccccc3C)C(=O)N2c2ccccc2)cc1 8834246 YCSYIGQFDBTENK-ZKZPFDSASA-N 507.637 4.780 30 40 KJEB COc1ccc(OCc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@@H]4c2ccc(OC)cc2)cc1 9209577 ZJVUSOIOHWHEBE-DEOSSOPVSA-N 512.566 4.888 30 40 KJEB COc1cccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(CCc3ccccc3)C(C)=C2C(=O)c2ccccc2)c1 12402704 YOPGIUTXTLPMSJ-MUUNZHRXSA-N 522.523 4.968 30 40 KJEB N#C/C(C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)=c1/s/c(=C/c2ccccn2)c(=O)n1-c1ccccc1C(F)(F)F 97981869 APSRRONHJWETFW-HWWDJRFKSA-N 651.714 4.750 30 40 KJEB COC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccsc1 100173688 HUIQBJDTHSNBHC-YFNKSVMNSA-N 562.619 4.643 30 40 KJEB 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(Br)cc3)N2C=C1)c1ccccc1 101068880 HLFRLJILOZVPFI-MUUFRUSVSA-N 611.448 4.598 30 40 KJEB N#CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2cccnc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12 101371531 XUPCNGKJFFMIDV-GGKJBDKJSA-N 552.590 4.966 30 40 KJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1C 102516583 XLSHAFTXDXQHKH-DFXXOVSGSA-N 528.605 4.550 30 40 KJEB CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1OC 102656112 POIHTNUVGJYGGH-TXTDGAROSA-N 561.635 4.744 30 40 KJEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)ccc1Cl 103023065 VASGBCNFPKREPV-UHFFFAOYSA-N 568.504 4.877 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 103903754 XSFGFPGJHMREFF-XDYZZPCYSA-N 618.715 4.690 30 40 KJEB Fc1ccccc1COc1c(Br)cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc1Br 150372059 UTMKBXHAQURTGY-WKULSOCRSA-N 635.336 4.998 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(Br)ccc1Br 408595988 LLGOMFXZAFTJDB-UHFFFAOYSA-N 595.317 4.659 30 40 KJEB C=CCc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(O)n2)cc(OC)c1OCc1ccc(I)cc1 408608409 WGJNXIBLGZJDGB-JXMROGBWSA-N 561.332 4.887 30 40 KJEB C=CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OC)=C(C)N=3)cc1I 408752868 LBMUZYYZGOQUNL-JCAJYURWSA-N 732.765 4.836 30 40 KJEB C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(OCc3ccccc3)cc2)C1=O 408813639 NQLGXPSCIWQAHU-XQNSMLJCSA-N 531.362 4.707 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(I)c(OCC)c(I)c4)c(=O)n32)cc1 408844181 CLFMWJOWFAAWJZ-FCKOQQNDSA-N 756.400 4.971 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4cccc(Oc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])c4)c(=O)n32)cc1 408848647 SBDQYMIYRYXKLF-NULZLWRNSA-N 642.646 4.972 30 40 KJEB CCOC(=O)c1ccc(COc2c(/C=N\N[C@@H](O)COc3ccc([C@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)cc(Br)cc2OC)cc1 408946044 HZXQPRSOVLYOKK-PVEPWZHISA-N 755.619 4.734 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OCc2ccc(Br)cc2)c1 408948185 KFKXDRYNBPOHOV-NJAOJLFESA-N 653.530 4.549 30 40 KJEB COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1cc(Cl)c(OCc2ccccc2C#N)c(OC)c1 409063680 AYDGSXABXWNBAV-CFRMEGHHSA-N 578.046 4.955 30 40 KJEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 409088965 LGDAVDBKIUHRAF-GEYGMGCISA-N 652.773 4.580 30 40 KJEB C#CCOc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Br)cc1[N+](=O)[O-] 409275895 MQYQSUVUANJKEB-UHFFFAOYSA-N 548.191 4.847 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCC(=O)O 409331596 GOYWGEGJRSZEKR-LBPRGKRZSA-N 522.783 4.680 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409355450 CJCULYBYCARNRI-DEOSSOPVSA-N 507.660 4.947 30 40 KJEB CCOc1cc(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 409403710 AROFJHCJNUOGFE-MFRYECHYSA-N 590.833 4.799 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)OC(C)C)c([N+](=O)[O-])c1 1531270015 UBVXNUBXWGJETR-OJMOCAQPSA-N 575.416 4.802 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@H]1c1ccc(SC)cc1 2173888 SKGCBUQCUAFNHQ-LMKKRCETSA-N 567.692 4.560 30 40 KJEB O=C1C(NS(=O)(=O)c2ccc(Br)cc2)=C([n+]2ccc([C@@H]3CC=CCC3)cc2)C(=O)c2ccccc21 6115949 GYAWOIGFBLYNSS-GOSISDBHSA-O 550.454 4.787 30 40 KJEB CCOc1ccc(CCNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(c3ccc(F)cc3)CC2)cc1OCC 6150901 VGYNONCJQGYIOB-SANMLTNESA-N 582.680 4.859 30 40 KJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@@H]1c1ccc(OCCOc2ccccc2C)cc1 8905159 AGDBAIHGHXBOLT-ONQGDUAMSA-N 518.610 4.809 30 40 KJEB CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)ccc1OCCC(C)C 9463615 ZSXDKDYHMLGQLL-AREMUKBSSA-N 525.598 4.506 30 40 KJEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc1OC 58865205 DNFCKVWRBFPQLN-HSUOJCLFSA-N 506.627 4.892 30 40 KJEB O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl 101316088 AFVNAEJYYITICU-ZKACAFABSA-N 534.284 4.600 30 40 KJEB CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)ccc1OCCC(C)C 102931476 DEEOTAZKKKRPKC-BBHPREIXSA-N 592.733 4.978 30 40 KJEB O=C1NC(=Nc2ccc(Cl)cc2[N+](=O)[O-])S/C1=C/c1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 408751740 AZBULNBVGUOUFL-RGVLZGJSSA-N 560.953 4.816 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCC)c(I)c1 408844559 UIADEKJZJMGSED-HXUWFJFHSA-N 515.347 4.821 30 40 KJEB C#CCOc1c(I)cc(C2C3=C(CCCC3=O)N(CCCOC)C3=C2C(=O)CCC3)cc1OC 408899054 SFYAUSGVMSTFNW-UHFFFAOYSA-N 575.443 4.762 30 40 KJEB C=CCNC(=S)N/N=C/c1cc(Br)c(OCCOCCOc2ccc(C)c(C)c2)c(OC)c1 408968709 BNYRDDJKFIZENS-JVWAILMASA-N 536.492 4.533 30 40 KJEB C#CCn1c(C)c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C(C)C)cc2)C(C(=O)OC)=C(C)N=3)c2cc(C)ccc21 409048473 WTMCYGKSWFIEHL-PKYOQBLNSA-N 537.685 4.736 30 40 KJEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Cl)c1O[C@@H](C)C(=O)O 409304366 JTJRZIQIQKQHSF-LBPRGKRZSA-N 522.783 4.508 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)OC)c(I)c1 409333187 NPXPGLWUQGSTTR-CQSZACIVSA-N 612.262 4.929 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(O[C@@H](C)C(=O)OCC)c([N+](=O)[O-])c1 1531342986 XZCZVRDRQUJEHO-UQJRAWQTSA-N 610.259 4.995 30 40 KJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Br)cc2)cc1Cl 9241069 KZAGMWUKDZPRJX-HXUWFJFHSA-N 507.812 4.641 30 40 KJEB COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 9846338 SLSKMIBIYVYBES-DXWCKFLSSA-N 519.623 4.915 30 40 KJEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(C(F)(F)F)cc2)cc(OC)c1OC 18200362 DGTVLQHLZGIBGP-FPTDNZKUSA-N 500.477 4.738 30 40 KJEB CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)c1 20324891 GFBVGWKMTZZXLW-AREMUKBSSA-N 508.615 4.557 30 40 KJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(CCCN4CCOCC4)Cc4cccc(OC)c4OC)[C@H]3C[C@@H]12 70687631 VPSXFBMPWJDTHT-SNBXZQQPSA-N 526.718 4.542 30 40 KJEB biogenic CCCc1ccc(C(=O)/C(C#N)=c2/s/c(=C\c3ccc(C(=O)OC)cc3)c(=O)n2-c2ccc(Cl)cc2)cc1 97981765 LVMXGGCUFGKRRU-HLRVVDGKSA-N 543.044 4.677 30 40 KJEB CCC/C(NCCCCCCN/C(CCC)=C1\C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O)=C1/C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O 101285633 PWFBLBMQVMTSOV-NURIUKNBSA-N 616.796 4.549 30 40 KJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@@H]1c1ccc(OC(C)C)cc1 102510072 GIUUQFPHAAKALR-AYWGPLOBSA-N 515.448 5.000 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@H]2c2cccc(OCCC)c2)nc1C 102884486 PFWOFCMSXLLMRK-SBXHHDGASA-N 576.627 4.981 30 40 KJEB C=CCSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C(C)(C)C)ccc3O2)s1 223116974 OJAQRYRZORFRID-HXUWFJFHSA-N 530.697 4.709 30 40 KJEB COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc(I)c1OC 408529514 IIZDJJOWWMNNJE-DHDCSXOGSA-N 500.745 4.853 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 408777538 BOHAKOMOEAXSHJ-ZRYJBNJPSA-N 593.705 4.970 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1ccc(C(=O)O)cc1 408789044 IQYLYBBVNJDYRJ-PCLIKHOPSA-N 510.546 4.976 30 40 KJEB C=CCOc1c(I)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OC 408896387 KSFFUQHYCACUOM-UHFFFAOYSA-N 505.352 4.566 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1c(OCc2ccccc2)ccc2ccccc12 408951235 MXIWXHICUZUTML-WSBHJNERSA-N 624.694 4.939 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(OC)c1OCc1ccccc1F 409066402 OPAOXFLMUCLAGY-HZHRSRAPSA-N 516.525 4.817 30 40 KJEB COc1cc(C=Nn2c(-c3ccco3)nc3ccccc3c2=O)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1 409129636 VFVSQHLENSCOBE-UHFFFAOYSA-N 555.543 4.792 30 40 KJEB COc1cc(Br)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1O 409308185 XNVBKPFSRPDXEZ-UHFFFAOYSA-N 509.198 4.815 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)OC(C)C 409322956 YVDGIAVLOQAYPA-OAHLLOKOSA-N 545.390 4.793 30 40 KJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1OCc1ccc2c(c1)OCO2 409408910 SBGQEAQHRLXDBT-LATRNWQMSA-N 573.827 4.950 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(O)c([N+](=O)[O-])c1 1531225231 YJCBJGGHCHENIM-VQGIZBIESA-N 524.169 4.931 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc(OC)c1OCC(=O)OC 1531311994 LIOFGKYHTTVNGF-RPPGKUMJSA-N 581.261 4.707 30 40 KJEB COc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(CC3CCCCC3)C3=C2C(=O)CC(C)(C)C3)cc1OC 2440013 WVXNNAAFTOVFKV-AREMUKBSSA-N 522.564 4.800 30 40 KJEB 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 8838062 UUEQYOSOPCPVRA-DEOSSOPVSA-N 509.647 4.636 30 40 KJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cc1C 9993586 LKDUCVMAOOVXEG-HHHXNRCGSA-N 506.643 4.818 30 40 KJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@@H]1c1cccc(Br)c1 20219775 WUZZUHBKAKRJIZ-QHCPKHFHSA-N 525.447 4.715 30 40 KJEB COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cc(C)on2)cc(Br)c1O 53339114 YHXGPFKTSBOTEL-SFHVURJKSA-N 519.735 4.896 30 40 KJEB CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OCCC(C)C 97970619 FOSOBZUCMZCNIX-SSEXGKCCSA-N 594.705 4.582 30 40 KJEB COc1ccc(/C=N\Nc2nc(Nc3cc(Cl)c(C)cc3Br)nc(N3CCOCC3)n2)cc1OC 98045411 UVOUOAFFGCIAHB-ZMFRSBBQSA-N 562.856 4.639 30 40 KJEB COc1ccc(/N=C2/S[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2Cc2ccc(OC)c(OC)c2)cc1 100129262 QRWYISYITLLPOD-UHKLPBHKSA-N 549.605 4.571 30 40 KJEB COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)cc(Br)c1O 101355856 ZNOPPKHJTMLFLE-WLRWDXFRSA-N 543.395 4.726 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OCc3ccccc3C#N)c(=O)n2[C@@H]1c1cccs1 408769888 QHBUTTCBUBURJE-ZSJKCPIUSA-N 576.099 4.964 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Cl)ccc3OCC#N)c(=O)n2[C@H]1c1ccc(F)cc1 408797026 FMIIYLVEHXQDFA-VEOZPNHKSA-N 574.033 4.630 30 40 KJEB C#CCOc1c(Br)cc([C@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC 408844047 OJMTUZACGONTOK-NRFANRHFSA-N 508.368 4.601 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1c(OCc2ccc([N+](=O)[O-])cc2)ccc2ccccc12 408959184 YQTIFNVVOHKLHD-FITGMVBTSA-N 669.691 4.848 30 40 KJEB COc1cc(I)cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c1OC(C)C 409033442 LJCDNEZXLUAHTR-TXNBCWFRSA-N 502.168 4.801 30 40 KJEB C#CCN1C(=O)S/C(=C/c2cc(OCC)c(OCC(=O)Nc3ccc(F)cc3)cc2Br)C1=O 409047281 MDBFPFGTSRMMFH-RGVLZGJSSA-N 533.375 4.674 30 40 KJEB COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(I)c1OS(=O)(=O)c1ccccc1 409072288 BOPRETGNUFCASW-UHFFFAOYSA-N 605.450 4.769 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1 409073554 ZWICLVOKGFEZDS-HZHRSRAPSA-N 611.470 4.929 30 40 KJEB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)c(OCc3ccccc3C#N)c(OC)c2)C1=O 409105022 HSUNWDOKIMCGBS-BUESGFEBSA-N 531.384 4.506 30 40 KJEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 409106130 MMIATUZQVXXFRC-DXUGRCAZSA-N 622.747 4.571 30 40 KJEB COC(=O)[C@@H](C)Oc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409300677 YCFCLMWKVVGZDN-OAHLLOKOSA-N 512.950 4.828 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1c(C)cc(I)cc1C 409350434 RVNUPNZYYYKACL-UHFFFAOYSA-N 575.476 4.655 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(Br)c(C)c1C 409352991 ZSUWWULCJWXMPM-UHFFFAOYSA-N 532.439 4.643 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409353105 GSGMLKKTAFAKQA-INIZCTEOSA-N 514.449 4.757 30 40 KJEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Br)c1OCc1ccc2c(c1)OCO2 409364730 YKRUWROPEYCVIJ-UHFFFAOYSA-N 603.223 4.826 30 40 KJEB O=C(Cc1ccccc1)NC1=C(C(=O)c2ccccc2)N(Cc2ccccc2)S(=O)(=O)c2ccccc21 2388505 MKRGZMDELUEESS-UHFFFAOYSA-N 508.599 4.802 30 40 KJEB COc1ccc(C(=O)Nc2ccc(C(=O)C3=Cc4cc(OC)c(OC)cc4CCN3C)cc2)cc1OC 62001353 MZYLHYBQOXQKRA-UHFFFAOYSA-N 502.567 4.685 30 40 KJEB biogenic FC(F)(F)c1nn(CN2CCN(Cn3nc(C(F)(F)F)n(/N=C/c4ccc5c(c4)OCO5)c3=S)CC2)c(=S)n1/N=C\c1ccc2c(c1)OCO2 95100376 NYJNLMJRZLXFPJ-OETYMVPYSA-N 742.688 4.634 30 40 KJEB COc1ccc(CCN2C(=O)[C@H](CC(=O)Nc3ccccc3OC)S/C2=N/c2ccc(OC)cc2)cc1 97994065 MZKGWQBNFWFENN-JICWPOMZSA-N 519.623 4.915 30 40 KJEB O=C(C1=C[C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3[C@@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 102448286 PDKSISDXLDTXHJ-POTDNYQPSA-N 553.958 4.626 30 40 KJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)c(F)c2)[C@H]1c1cc(OC)c(OC)c(OC)c1 102578113 PDHMKXREYSCMJR-CJJGVWJISA-N 558.647 4.792 30 40 KJEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Br)c2)c1C 102857122 JLZLTSWLSHEHND-HFEWCJDKSA-N 538.398 4.588 30 40 KJEB COc1ccc(/C=C2/C[C@@H](C)C/C(=C\c3ccc(OC)c(CN4CCOCC4)c3)C2=O)cc1CN1CCOCC1 245238677 YLYLEEIAFALBAA-WELWYBOQSA-N 546.708 4.834 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(I)c(OC)c(I)c4)c(=O)n32)cc1 408847344 UEILKDSRYMSQQK-LJJBLSSYSA-N 742.373 4.581 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(OCc2ccccc2C#N)c(I)c1 408955783 QTIBDEUCLINNGE-DKSJDMEUSA-N 851.436 4.867 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OCc4ccccc4C#N)cc3Br)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409029569 BOYINOXAKWVNOF-PJHFUMONSA-N 776.662 4.971 30 40 KJEB C#CCOc1c(I)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409281735 NZUXBFCHLUJLDO-UHFFFAOYSA-N 580.220 4.790 30 40 KJEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc([N+](=O)[O-])c2OCC(=O)O)cc1C(C)C 409293539 KQOFDFFUUFEIFR-UHFFFAOYSA-N 530.537 4.758 30 40 KJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1C 409301208 BRXISCHHXYDFNC-UHFFFAOYSA-N 580.395 4.592 30 40 KJEB CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OC 409323938 QFKDAWXYXGJIJP-ZDUSSCGKSA-N 503.353 4.870 30 40 KJEB COc1cc(/C=C2\SC(=Nc3ccc(N4CCOCC4)cc3)N(C)C2=O)ccc1OCc1ccc(C(=O)O)o1 409387085 ZJLWCWNIYODKNT-CJUPBPKFSA-N 549.605 4.636 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2ccc(OC)c(OC)c2)nc1C 702575 VZHOOGLKDKBVLF-OAQYLSRUSA-N 540.569 4.876 30 40 KJEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 2704578 ZPHKYPUXUPLUJM-WWWKDLBZSA-N 582.678 4.561 30 40 KJEB COc1cccc(OCCOc2ccc(/C=N/Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)cc2OC)c1 8872491 GIFOAFTUBXWNAM-DFKUXCBWSA-N 561.687 4.773 30 40 KJEB CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1OC 97967575 FSTISSKBGDQICF-NDEPHWFRSA-N 561.635 4.901 30 40 KJEB C#CCOc1c(Br)cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1Br 100215718 JKHRVKASYOZLBF-LJQANCHMSA-N 543.211 4.965 30 40 KJEB COc1cccc([C@@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCCN(C)C)c1 102710800 XTQNBMVHEUYEIH-DFXXOVSGSA-N 514.622 4.956 30 40 KJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Br)cc2)cc1 102877395 WWBZFKNGSLUCPE-AYWGPLOBSA-N 524.415 4.946 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccccc2F)nc1C 102888847 NANSRCXNNXDGST-CGOGNACUSA-N 522.554 4.717 30 40 KJEB COC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@H]1c1ccc(F)cc1 103009679 PTBJKMYGZGXNBI-BUUDZMLXSA-N 544.554 4.712 30 40 KJEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc(OCC)c1O 107685494 RIAQXBWEIXKHQU-XXMKCSCWSA-N 553.080 4.673 30 40 KJEB CCCCCCCCNC(=O)CNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 108449291 HCBALNJBZNPKAE-DEOSSOPVSA-N 553.700 4.752 30 40 KJEB biogenic C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C12CC3CC(CC(C3)C1)C2 123416989 NNYUDLQXONVMAY-MLWZVRSSSA-N 554.699 4.663 30 40 KJEB C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)Nc2ccccc2C)=C(C)N=3)cc1OC 408819689 RFUUPANSRFPVEN-OBDCIHEFSA-N 688.600 4.983 30 40 KJEB CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4c(OCC#N)ccc5ccccc45)c(=O)n32)cc1 408923022 ORZKYRSDRDBNGQ-YNMQQHPQSA-N 569.708 4.964 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OCC 408928198 XEMPELKWWANYRG-CBPRFPNYSA-N 596.705 4.908 30 40 KJEB COC(=O)COc1cc(Br)c(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc1OC 409245585 WEBHDYAVYGLEOK-QGMBQPNBSA-N 525.808 4.863 30 40 KJEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc([N+](=O)[O-])ccc2OCC(=O)O)cc1C(C)C 409287365 ULVKWMUZXPCFNT-UHFFFAOYSA-N 530.537 4.758 30 40 KJEB COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1O 409288364 GOJAHFIPAKDGDB-UHFFFAOYSA-N 556.198 4.658 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@@H](C)C(=O)O)c(Br)c1Br 409306754 RQBYOEKKHLLPTM-JTQLQIEISA-N 632.103 4.989 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC#N 409312350 KQEXMYQTQKBXEN-UHFFFAOYSA-N 518.755 4.848 30 40 KJEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409345035 LCXIZHPFAINVHQ-AWEZNQCLSA-N 529.091 4.985 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(O[C@H](C)C(=O)OC)c([N+](=O)[O-])c1 1531269674 BZAUXVUAQFMAPO-BTQGWNRHSA-N 596.232 4.605 30 40 KJEB COC(=O)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)Br)C(F)(F)F)C(F)(F)F 1565661238 ZDEQBZUGQHJTFP-QWWZWVQMSA-N 520.995 4.822 30 40 KJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(COc2cccc(Br)c2)c1 2792924 OEKMISGXZVMBOC-NRFANRHFSA-N 514.372 4.501 30 40 KJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OCCC)cc2)cc1 8893071 UNLXMJNRFBTHLX-HHHXNRCGSA-N 522.642 4.565 30 40 KJEB 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(Br)cc3)N2C=C1)c1ccccc1 101064558 HLFRLJILOZVPFI-NXKWUFEUSA-N 611.448 4.598 30 40 KJEB CCCCCCC[C@@]1(C)NC(=O)N(CC(=O)c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)C1=O 101661876 CEURBKDFGLFDLR-SSEXGKCCSA-N 533.673 4.746 30 40 KJEB CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)cc1OCC 102551782 XJWWMMWKADEZRA-DFXXOVSGSA-N 552.668 4.799 30 40 KJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@H]3c3ccccc3)sc2c1 102652073 TVUIKRWTXCMPJS-ZHHPLPSFSA-N 500.532 4.702 30 40 KJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Br)c2)cc1Cl 102930636 FCNPSIPUGBQHDR-MRJHHRETSA-N 521.839 4.875 30 40 KJEB CCc1nnc(S)n1/N=C/c1cc(I)c(OCc2ccccc2)c(I)c1 408872532 FXEQKWSIJLMFQN-UFFVCSGVSA-N 590.228 4.800 30 40 KJEB CCCC1=C(C(=O)OCC)[C@H](c2c(OC)ccc3ccccc23)n2c(s/c(=C\c3ccc(OCC#N)cc3)c2=O)=N1 408928171 WSVJLLOAULKCOV-AYTQJLEDSA-N 567.667 4.643 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(OCc2ccccc2F)c(OCC)c1 408955896 QZBDBVOXPAWCGU-FLVCQPMSSA-N 762.573 4.929 30 40 KJEB C=CCOc1c(I)cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)cc1OCC 409032687 MLSGWAJCUREABU-AQTBWJFISA-N 520.392 4.859 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC#N)c(I)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 409035488 PTKNBBQMMNLQSG-VVNKCDPRSA-N 752.425 4.864 30 40 KJEB CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])cc(I)c2O)S/C1=N/c1ccc(F)cc1 409229227 LTHJHLGRKPWQGZ-FNGWJHHRSA-N 513.288 4.668 30 40 KJEB C#CCOc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1I 409286452 WFRGABYYOVKVKG-UHFFFAOYSA-N 511.363 4.943 30 40 KJEB COC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1OC 409294718 BODBODHRXBUDMO-INIZCTEOSA-N 555.509 4.922 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(O)c(OC)c1 409311189 DQGWEEPYEIPHSB-NSHDSACASA-N 556.198 4.874 30 40 KJEB C=CC[C@H]1C=C(C)C[C@@H](C)C[C@@H](OC)[C@@H]2O[C@](O)(C(=O)C(=O)N3CCCC[C@@H]3C(=O)O[C@@H](/C(C)=C/[C@H]3CC[C@H](O)[C@@H](OC)C3)[C@@H](C)[C@H](O)CC1=O)[C@@H](C)C[C@H]2OC 1085212492 QJJXYPPXXYFBGM-CPYFMUJUSA-N 804.031 4.639 30 40 KJEB C=C(C)[C@@H]1CC[C@]2(C)[C@H](C[C@@H](O)[C@@H]3[C@H]([C@](C)(CC[C@@H](O)C(=C)C)O[C@@H]4O[C@H](COC(C)=O)[C@H](O)[C@@H]4O)CC[C@]32C)[C@]1(C)CCC(=O)O 1776010048 SNDQPYDTCLOUAD-DGUJMPGESA-N 664.877 4.766 30 40 KJEB biogenic,in-vitro CC[C@@H](Sc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1sc2c(c1C#N)CCCC2 2757761 RUVJGVFBIFIXNI-HXUWFJFHSA-N 518.668 4.696 30 40 KJEB CCOc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1OC(=O)c1ccccc1 59514482 ADXNRUVRPWVZFW-MWAVMZGNSA-N 529.645 4.916 30 40 KJEB COC(=O)[C@@H](Cc1ccccc1)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 70692194 XOXKKMSFKNJTJO-KRQIYXQSSA-N 564.723 4.542 30 40 KJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(Br)c2)cc1 97969681 NXFWWTIOYAROJT-HSZRJFAPSA-N 522.399 4.879 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C 101278005 SDZXCRUESQGPBF-JBCNATCCSA-N 549.561 4.646 30 40 KJEB CCC/C(NCCCCCCN/C(CCC)=C1\C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O)=C1/C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O 101285630 PWFBLBMQVMTSOV-JEBRHRTBSA-N 616.796 4.549 30 40 KJEB CCOc1cc(Br)c(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OCC 101311220 CDUATMVVIHUERU-UOWHPNHJSA-N 587.945 4.744 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 112264582 GPUZHRBFUXVDDF-UHFFFAOYSA-N 562.479 4.997 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1Br 408734866 KSEGNGFNUFCWKB-ZGOFBEGVSA-N 627.557 4.923 30 40 KJEB COc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)ccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 408756489 VPQFEPXJJZMYNQ-XKZIYDEJSA-N 525.564 4.571 30 40 KJEB C#CCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccc([N+](=O)[O-])cc3)cc2Br)C1=O 408919653 ZSNPMGCEXOXRGY-VXLYETTFSA-N 503.330 4.614 30 40 KJEB CCN1C(=O)/C(=C\c2cc(I)c(OC)c(OC)c2)S/C1=N\c1ccc(C(=O)O)cc1 409055737 PQAKLWBIUGDXOD-ZRXYRDEMSA-N 538.363 4.631 30 40 KJEB C#CCOc1ccc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc1I 409246787 DLLLDUUQCVZKRM-NFVLHAOASA-N 518.376 4.936 30 40 KJEB COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3cc(OC)c(O)cc3Br)n2)cc1 4044912 DEGJHSAPGZRQGL-RPPGKUMJSA-N 540.378 4.752 30 40 KJEB CC(=O)Oc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1 36033790 HKBLEGXWTKSSFK-BNIKKZEQSA-N 507.608 4.757 30 40 KJEB CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@@H](CC(=O)O)[C@H]2CCOC(C)(C)C2)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 79216817 IMGXNHDLBBMAQV-ZABSMWQUSA-N 671.828 4.877 30 40 KJEB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 164006728 WZUOMQMYSQEWIM-DBHVVYFFSA-N 639.730 4.665 30 40 KJEB CC(C)C[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)c1ccccc1)B1OB([C@@H](CC(C)C)NC(=O)[C@H](NC(=O)c2cnccn2)c2ccccc2)OB([C@@H](CC(C)C)NC(=O)[C@H](NC(=O)c2cnccn2)c2ccccc2)O1 169747698 YADHAEMWMFHMNJ-CCNSRZQDSA-N 1056.610 4.609 30 40 KJEB COc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc(I)c1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 408885665 DPELROAOZZTTIZ-MOSHPQCFSA-N 637.433 4.867 30 40 KJEB CCc1ccccc1/N=C1\S/C(=C/c2cc(Br)c(OCC(=O)O)c(OC)c2)C(=O)N1C 408914113 SXVYSBJUCDFMMY-DLIIZKKJSA-N 505.390 4.717 30 40 KJEB C=CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1OC 408984708 JNTKCUMGRRFJBP-NVNXTCNLSA-N 505.752 4.651 30 40 KJEB COc1c(I)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1I 409041565 WHPCIEULSMKIDW-IGLQUIOVSA-N 569.984 4.618 30 40 KJEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1 409105585 LGIWGBUWMGICBN-WGOQTCKBSA-N 569.614 4.931 30 40 KJEB CCOc1cc(Br)c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC 409280477 LGYHODWSJMHWAZ-UHFFFAOYSA-N 509.198 4.773 30 40 KJEB CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC#N 409287791 ZHYZBKXLTSXUOC-UHFFFAOYSA-N 509.478 4.901 30 40 KJEB CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)N1CCOCC1 409308177 WNDUURFDSHPHBJ-UHFFFAOYSA-N 587.032 4.982 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(N)=O)c(Br)c1Br 409327137 QEVONNPHSVPDCE-LLVKDONJSA-N 645.146 4.952 30 40 KJEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Br)c(OCc2cccc([N+](=O)[O-])c2)c(Br)c1 409354543 HHINAMTXWQGBAF-UHFFFAOYSA-N 574.185 4.997 30 40 KJEB O=C(COc1c(Br)cc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccc(Cl)cc1 409403656 AINNCBRFBIOTKN-BKOMJCAWSA-N 563.235 4.914 30 40 KJEB CCCCCCCCOc1ccc([C@@H](CC(N)=O)c2oc(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)cc(=O)c2O)cc1 604405493 OSZMIDNFNXEWLT-FKIGELJASA-N 589.733 4.873 30 40 KJEB biogenic Cc1c(/N=C2\S/C(=C\c3ccc([N+](=O)[O-])cc3)C(=O)N2/N=C/c2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C 2687846 LXGFIHQPXPQLRA-OFSKZDEQSA-N 583.586 4.939 30 40 KJEB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c(Br)cc1OCc1ccccc1C#N 8396168 KWKKYUWDOYTTRB-FOKLQQMPSA-N 575.419 4.748 30 40 KJEB CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2cn(CC(=O)NC3CC3)c3ccccc23)C1=O 22824506 XQNLRZFQXOFESM-UCQKPKSFSA-N 501.608 4.772 30 40 KJEB CCN1C(=O)/C(=C2\Sc3ccccc3N2C)S/C1=N/S(=O)(=O)c1ccc(Br)cc1 100972819 AHPPQESUEGHRGB-OIAJMNCSSA-N 510.460 4.500 30 40 KJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)cc1OCC 102894018 BUQRAQUJSAWRCO-DFXXOVSGSA-N 529.589 4.920 30 40 KJEB COc1cc(/C=C2/S/C(=N/c3ccc(Br)cc3)NC2=O)cc(Br)c1OCC(=O)O 107735428 QIMCEZRRRKDTIC-OVCLIPMQSA-N 542.205 4.575 30 40 KJEB CCCC1=C(C(=O)OCC)[C@@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)c2=O)=N1 164859723 BKFPHSOSSHDSPX-SODCYNRPSA-N 637.714 4.766 30 40 KJEB C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)cccc1OC 408534520 STDBDDANEUCRRI-PDGQHHTCSA-N 503.374 4.698 30 40 KJEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1 408750338 LQFQWTOREHTFEU-RMORIDSASA-N 502.281 4.694 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(OC)c(OCc5ccccc5)cc4[N+](=O)[O-])c(=O)n32)cc1 408857954 OCXJUFWSTBFKMU-DDIUQFJASA-N 641.702 4.859 30 40 KJEB CCOc1cc(/C=C2\SC(=Nc3cc(Cl)ccc3OC)NC2=O)cc(I)c1OCC(=O)O 408869127 RNUIHEZPDLTOCH-IUXPMGMMSA-N 588.807 4.707 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Cl)ccc3OCC#N)c(=O)n2[C@@H]1c1ccc(OCC)cc1 408916039 TZUGNGJIWWWAQB-AHQATDLNSA-N 600.096 4.890 30 40 KJEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(OCC(=O)O)c(Br)c3)S2)cc1 408952522 LTTGWAMFWPNQSJ-CXUHLZMHSA-N 511.781 4.856 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)c(OCc2ccc(F)cc2)c([N+](=O)[O-])c1 408956413 RKSZVBVKHPQOCK-WGVCRUSUSA-N 716.517 4.596 30 40 KJEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(I)c1OCc1cccc(C)c1 409068382 RARXBQUDZJALCD-WYMPLXKRSA-N 518.311 4.936 30 40 KJEB CCOC(=O)COc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409273992 BEWCDYJBYVXFMD-UHFFFAOYSA-N 551.781 4.668 30 40 KJEB CCOC(=O)COc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409274475 DLEXCLSKSCIGNO-UHFFFAOYSA-N 512.950 4.830 30 40 KJEB COC(=O)[C@@H](C)Oc1ccc(Cl)cc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409293775 ZYDGBNYBOFWXRA-CYBMUJFWSA-N 520.811 4.932 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409300247 VJVKARACMVFDQN-OAHLLOKOSA-N 560.445 4.686 30 40 KJEB CC(C)OC(=O)COc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409404405 LABCFWORLISXSH-UHFFFAOYSA-N 520.929 4.838 30 40 KJEB COC(=O)C[C@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1cc2ccccc2nc1O 524731787 KNYRRZLVPQBTOO-BOWJYTNOSA-N 567.978 4.693 30 40 KJEB biogenic CCOC(=O)[C@@H](C)Oc1c(I)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 1531382671 FODBDNOXOMOMFC-OEZLLYBRSA-N 597.409 4.889 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547139011 YMAQJQUXCRJPJW-VHKJGPOGSA-N 715.246 4.994 30 40 KJEB biogenic N#Cc1c(Cl)nc(N2CCN(C(=O)NS(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c(Cl)c1Cl 3770997 MYWYJKKRRYAYER-UHFFFAOYSA-N 577.199 4.806 30 40 KJEB CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1C#N 9434907 OPDVVOGVILDGDY-XKZIYDEJSA-N 501.926 4.856 30 40 KJEB COC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3F)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1 97960350 YDXPCRZDPYKWNY-CALDVZBHSA-N 565.623 4.833 30 40 KJEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccc(N(C)C)cc3)cc2)c1 97970282 OUJHDFFYFMVDHF-SSEXGKCCSA-N 555.675 4.551 30 40 KJEB O=C([C@H]1CC(=O)N(CCc2ccccc2)/C(=N\c2ccc(F)cc2)S1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 100084386 XWCPCNWXVRAMBL-RYRBQSRMSA-N 561.639 4.647 30 40 KJEB C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](Cc5c[nH]c6cc(O)ccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 118919097 CLJHTAZTBIYJPD-NUMIMDHJSA-N 587.717 4.685 30 40 KJEB C#CCOc1c(Br)cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1I 408793830 GTPASOHLCLJOED-LJQANCHMSA-N 590.211 4.807 30 40 KJEB O=S(=O)(N/N=C/c1cn(Cc2ccccc2)c2ccccc12)c1ccc(I)cc1 408812996 CPDUAOMUWQAQBS-ZVHZXABRSA-N 515.376 4.607 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccccc3C#N)c(=O)n2[C@H]1c1ccc(C)cc1 408820952 AVEOVNARQVKGNH-PKYOQBLNSA-N 549.652 4.557 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1 409066885 CZFHKFZDNFPQFH-BUVRLJJBSA-N 571.542 4.666 30 40 KJEB C#CCOc1c(/C=C2/SC(=S)N(NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)cc(Br)cc1OC 409145208 NFJRGTAKMMESGJ-AWQFTUOYSA-N 561.523 4.919 30 40 KJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(=O)Nc1ccccc1 409277660 BQEYWCWKVLVFTI-UHFFFAOYSA-N 647.267 4.980 30 40 KJEB CCOC(=O)COc1c(Br)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409281468 MNEDXPYNRTXTHL-UHFFFAOYSA-N 581.261 4.878 30 40 KJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@H](C)C(=O)O)c([N+](=O)[O-])c1 409296019 GRBWCFCPRBEPTI-LLVKDONJSA-N 537.754 4.578 30 40 KJEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3cc(Br)cc(I)c3O)C2=O)s1 409333864 DRVXEBCMZDJQTF-UQQIISASSA-N 536.214 4.591 30 40 KJEB O=c1sc(/C=N/N=C/c2sc(=O)n(Cc3ccccc3)c2Cl)c(Cl)n1Cc1ccccc1 1867706 ODEIWZRGMNURBP-KOZSXFMUSA-N 503.436 4.989 30 40 KJEB Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(COc2ccc(C#N)cc2)n1-c1ccccc1 6280748 PNCNYQVZAVBMGG-UHFFFAOYSA-N 500.540 4.665 30 40 KJEB CCN(CC)S(=O)(=O)c1ccc(C)c(/N=C(\S)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)c1 8687859 IBETVUSEERHNHP-UHFFFAOYSA-N 538.761 4.620 30 40 KJEB Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO)cc1C 82158281 FDDOLFDMTDIZNX-UHFFFAOYSA-N 508.259 4.559 30 40 KJEB Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(Cl)c(Cl)c1 102872365 GZXADDSAKWZBHJ-PGVNHDJNSA-N 501.414 4.631 30 40 KJEB C#CCOc1c(I)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1I 103847693 JEBYOYSBDMTXRC-MHWRWJLKSA-N 604.182 4.939 30 40 KJEB 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(OCC)c1 408948015 KBITVIZUOZDWIS-KCIOEORNSA-N 678.142 4.710 30 40 KJEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(Br)c(OCc3ccccc3)c(OC)c2)C1=O 409087409 CJVYUYXBVUQIBS-UYRXBGFRSA-N 546.439 4.994 30 40 KJEB COC(=O)COc1c(Br)cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1Br 409215206 YMZLEIOUJCWNCJ-IZISCGFUSA-N 534.270 4.853 30 40 KJEB COC(=O)[C@@H](C)Oc1c(Br)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409283454 JAEPUQOUKMSIJU-CYBMUJFWSA-N 581.261 4.876 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1OC 409289942 PVQHLUSEEIUEKQ-OAHLLOKOSA-N 530.419 4.678 30 40 KJEB CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1O[C@@H](C)C(=O)OC 409298245 WDYHWHAVULXHHX-HNNXBMFYSA-N 530.419 4.678 30 40 KJEB O=c1c2ccccc2nc(O)n1N=Cc1cc(I)c(OCc2ccc([N+](=O)[O-])cc2)c(I)c1 409343065 HLBUWXBAGAIWMZ-UHFFFAOYSA-N 668.185 4.681 30 40 KJEB C=CCOc1c(OC)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 1531169508 QFLPQEIDZCCCCK-WGARJPEWSA-N 500.393 4.921 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC#N)c(I)c1 1531254990 RMIYUKXDKSXNOK-WYMPLXKRSA-N 551.182 4.501 30 40 KJEB CCCCCN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccccc2OC)c2ccccc2S1(=O)=O 2264832 HMNSUVRNMIPOIA-UHFFFAOYSA-N 504.608 4.871 30 40 KJEB CCCCOC(=O)c1ccc(N/N=C2/SC3=NC(C)=C(C(=O)OCC)[C@H](c4ccc(OC)cc4)N3C2=O)cc1 3663581 FBZRNGVDPXBPQY-GLMLZVNKSA-N 550.637 4.901 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc2c(c1)c1ccccc1n2CC 9672855 METJRGCBJMUFAP-GCNYQIMJSA-N 500.595 4.991 30 40 KJEB Oc1c(Br)cc(Br)cc1/C=N/N=C/c1ccc(I)cc1 9891852 HLHQXSSXNBUQPZ-NDILIQOGSA-N 507.951 4.975 30 40 KJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cc(OC)c(OC)cc1Br 9968651 RQRSEQSVLVMJDF-IPLWYIACSA-N 501.377 4.697 30 40 KJEB CCc1ccc(S(=O)(=O)/N=C2/S[C@H](CC(=O)Nc3ccc(OC)cc3)C(=O)N2C2CCCCC2)cc1 33792331 XDJBTKAHBCQYGP-ZKZPFDSASA-N 529.684 4.608 30 40 KJEB Cc1ccc(CN2C(=O)/C(=C/c3c(C)c(C#N)c(=O)n(C)c3N3CCN(Cc4ccccc4)CC3)SC2=S)cc1 97947516 HIKFZZWMKUJMFU-PKAZHMFMSA-N 569.756 4.597 30 40 KJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@@H]3c3ccc(N(C)C)cc3)cc2)c1 102692242 BTAFOJYYQQBBLQ-DFXXOVSGSA-N 513.638 4.623 30 40 KJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(C)(C)C)cc1 102885106 DJYMVXODTGHNOO-CZNAVJSXSA-N 506.643 4.909 30 40 KJEB COc1ccc(/C=C/C(=O)c2ccc(N3C(=O)C[C@@H](Sc4nc(N)c(C#N)c(C5CC5)c4C#N)C3=O)cc2)c(OC)c1OC 113559983 XTPSKUGZJZTSIO-CUVMYHFPSA-N 609.664 4.631 30 40 KJEB C=CCN1c2ccc(Cl)cc2C(c2ccccc2)=C(C(=O)NCCOc2cccc(OC)c2)S1(=O)=O 224578753 AEBVYEISHZTBCH-UHFFFAOYSA-N 525.026 4.639 30 40 KJEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCc1ccc(Cl)cc1 408726920 VVZOZHKGVZPBLQ-QWTNGGBXSA-N 562.791 4.673 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 408727642 FVOXZXDGHDBJGY-UAMLYEQYSA-N 734.616 4.928 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 408785010 FHDFHNOLYQZPSG-ZUXOAJPSSA-N 563.679 4.961 30 40 KJEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc(I)c(OCc3ccc([N+](=O)[O-])cc3)c(I)c1)[C@H]1C=C[C@H]2C1 408868596 AJMYVCNSAXPLHX-FZQDYJCFSA-N 669.213 4.524 30 40 KJEB C#CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OCC)cc1)C(C(=O)OCC)=C(c1ccccc1)N=2 408909209 GOORLJCOJGPZJZ-ZUXOAJPSSA-N 599.108 5.000 30 40 KJEB C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)Nc3ccccc3)c(OCC)c2)C1=O 408916562 FIMQOHZZYINUCN-CPNJWEJPSA-N 515.385 4.535 30 40 KJEB O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C\c1cn(CC(=O)N2CCOCC2)c2ccccc12 408961882 PFCJZQWQWOMLNQ-NDENLUEZSA-N 515.422 4.699 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(I)c(OC)c(OCC)c2)C1=O 409005997 IAXHYQHTVRASPJ-UYRXBGFRSA-N 593.439 4.868 30 40 KJEB 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)c1OC 409038273 FCADBKOBMYUHCN-PKYOQBLNSA-N 606.741 4.730 30 40 KJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 409099537 UABYPJAWBXKTEV-LPYMAVHISA-N 526.567 4.899 30 40 KJEB CCOc1c(OC)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409282588 OYZNMTSMSMXTEV-UHFFFAOYSA-N 503.353 4.654 30 40 KJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)N2CCOCC2)c(Cl)c1 409299704 RUHBVRWYIJLVKO-UHFFFAOYSA-N 596.309 4.883 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(=O)OC(C)C)c(I)c1 409306815 QEQWXIFZVRHRMF-UHFFFAOYSA-N 710.104 4.889 30 40 KJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 781371 KMEHLAPSAJMZBM-VOIUYBSRSA-N 512.946 4.800 30 40 KJEB CCOc1cccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)c1 6197088 JFQMMSUBIQNDHX-KMRXNPHXSA-N 521.610 4.654 30 40 KJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 8383866 IOSADUDIQKFPPM-MUUNZHRXSA-N 545.588 4.660 30 40 KJEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCN2CCOCC2)cc1 9334373 RIUCRDRBXJNAFP-WGGXKBPPSA-N 526.633 4.636 30 40 KJEB CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1c1nc(C)c(C(=O)OC)s1 13552873 FODKJALMAKMWEO-NRFANRHFSA-N 522.579 4.737 30 40 KJEB O=C1/C(=N\c2cccc(C(F)(F)F)c2)c2ccccc2N1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 16524152 ZWTLTTAIGYSROQ-KRUMMXJUSA-N 509.488 4.861 30 40 KJEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\s/c(=C(/C#N)C(=O)C(C)(C)C)n(-c3ccc(OC)cc3)c2=O)cc1 97981794 RHWNIHFRZVPFJS-LNJPWEAOSA-N 590.705 4.887 30 40 KJEB C=CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CCCCCCC)c4ccccc43)c(=O)n2[C@H]1c1ccccc1 102826367 ILFMCEPXGNQUAT-ONQGDUAMSA-N 555.700 4.652 30 40 KJEB C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(Cl)cc1)C(C(=O)OCC)=C(c1ccccc1)N=2 408981494 IAOINPIOMBCSOE-LMKKRCETSA-N 555.055 4.601 30 40 KJEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc(OCC)c1O 408999353 KOEQDWGILYHSJM-ZMVORIFESA-N 566.679 4.768 30 40 KJEB 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)cc1OCC 409035193 JDNSFIBZZRULDX-FUFNRSNVSA-N 625.143 4.658 30 40 KJEB C#CCOc1c(I)cc(Br)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OC(C)C)c(OC)c1)C(C(=O)OCC)=C(C)N=2 409036734 LWRQSCFTULFIGI-JAYSWQADSA-N 751.437 4.973 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 409316006 XAEDAUUTONNTIP-HUUCEWRRSA-N 545.390 4.793 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(O[C@H](C)C(=O)O)c(OC)c1 409316597 ZQOJQLFKOZMCBD-CYBMUJFWSA-N 628.261 4.849 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@H](C)C(=O)OCC)c([N+](=O)[O-])c1 409321469 GNBOKLPTHFYJCQ-CYBMUJFWSA-N 565.808 4.886 30 40 KJEB CNCc1cc(C)nc(SC2=NC(C)=C(C(=O)Nc3ccccc3)[C@H](c3ccc(OC)cc3OC)N2)c1C#N 409336699 PKFAMTWSFNOKPK-SANMLTNESA-N 542.665 4.704 30 40 KJEB N#Cc1c(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCCCC3)c2)sc2c1CCCC2 827238 GQWAFLPZZDJXRO-UHFFFAOYSA-N 508.463 4.688 30 40 KJEB COc1ccccc1-n1c(=O)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c2cc(C(=O)c3ccccc3O)cnc21 3348783 UVKYCEHNDZHNAX-UHFFFAOYSA-N 518.485 4.778 30 40 KJEB C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1sc2c(c1C(=O)OCC)CCCC2 14087916 KLHHICVQKCYJIP-UHFFFAOYSA-N 512.657 4.891 30 40 KJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@@H]3c2ccc(OC(F)(F)F)cc2)cc1OC 18200289 KQPKJDBUFRGCHA-JLTOFOAXSA-N 501.461 4.989 30 40 KJEB CCOc1cc(/C=C2/S/C(=N/c3ccc(CC)cc3)N(C)C2=O)cc(Br)c1OCC(N)=O 22843088 JWKRJKYRAWNZNR-SMDKXQNSSA-N 518.433 4.508 30 40 KJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cc(OCC)c(O)c([N+](=O)[O-])c1 29748168 ZMHVVIMSWCRRRY-VOIUYBSRSA-N 542.610 4.702 30 40 KJEB Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)c(C(F)(F)F)c2)c1 32508008 ZMYJJAMDEPRJNV-UNNKNQQXSA-N 502.967 4.511 30 40 KJEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1 97939773 VYFAYGSOYMVZNR-QUGAMOGWSA-N 568.648 4.976 30 40 KJEB COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(OC)cc3)CC(=O)N2Cc2ccc(OC)c(OC)c2)cc1 100952384 XWPXIZKBHVNFTB-DXWCKFLSSA-N 535.622 4.882 30 40 KJEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OCc1cccc([N+](=O)[O-])c1 408748988 DFIFYOBRMUKZIG-RMORIDSASA-N 502.281 4.694 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)cc(Br)c1OC(C)C 408955203 QBDYCQPCIPTNNY-OMYHWCJESA-N 684.382 4.519 30 40 KJEB O=C(CSc1ccc(/C=C2\SC(=Nc3ccc(C(=O)O)cc3)NC2=O)cc1[N+](=O)[O-])Nc1ccccc1 408987488 BEZDMPPEIOMADG-BKUYFWCQSA-N 534.575 4.915 30 40 KJEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)cc1Br 409092723 WINCUAAMWFGITE-LYRGBEMXSA-N 648.373 4.897 30 40 KJEB C=CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1OCC 409167171 HFRONCIJOONZFJ-DEDYPNTBSA-N 502.976 4.987 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)Nc2cccc(F)c2)c(OC)c1 409276424 QYQRJZLEGRUKCB-UHFFFAOYSA-N 583.414 4.777 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@@H](C)C(=O)O)c(Cl)c1Br 409306483 QGZFAVAYAKLJAM-JTQLQIEISA-N 587.652 4.880 30 40 KJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Cl)ccc3OCC(=O)O)cc12 409306972 SPHZWOVOYNZYAT-UHFFFAOYSA-N 503.898 4.817 30 40 KJEB COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1OC 1531105008 RRYIAMSQCSZCLZ-MYKKPKGFSA-N 570.225 4.961 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(=O)OC)c(Cl)c1 1531339557 YIDKREBIKBPXJX-KIBLKLHPSA-N 527.202 4.852 30 40 KJEB COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc([N+](=O)[O-])cc1 2788566 PZUJXRDGNLXNJL-CCLHPLFOSA-N 520.582 4.933 30 40 KJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(O)c(OC)c1 9312759 WQOIPSUXLOWSJR-CZNAVJSXSA-N 510.631 4.508 30 40 KJEB O=C(Oc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(OC(=O)c2ccco2)c1)c1ccco1 21487100 CIVDCKLZRDODPJ-ZMOGYAJESA-N 506.383 4.573 30 40 KJEB CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)ccc1OCCC(C)C 97970008 MIHNDVISSRTEIB-NDEPHWFRSA-N 552.668 4.811 30 40 KJEB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1 97979009 GZAOHTRHNOASMF-UHFFFAOYSA-N 564.693 4.568 30 40 KJEB O=C(CSc1nc2ccc(/N=C/c3cc(I)ccc3O)cc2s1)NC[C@@H]1CCCO1 103754728 FSYARRBNFNOCCF-VYPBGABDSA-N 553.447 4.744 30 40 KJEB N#Cc1ccccc1COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1I 103851904 HNMWATHZNQIXLL-WOJGMQOQSA-N 583.382 4.712 30 40 KJEB C#CCOc1c(Br)cc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1ccccc1Cl)C(C(=O)OCC)=C(C)N=2 408831557 QYUSGWVNPMMPPN-ZRELAVNMSA-N 650.776 4.989 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccn(-c5ccc(Cl)cc5)c4)c(=O)n32)cc1 408845450 NDFNVLKXXVZAEM-CMISJSSVSA-N 560.075 4.807 30 40 KJEB C=CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)cc1I 408938401 HSAKQMKQZQYENZ-IYMWYRQMSA-N 762.791 4.844 30 40 KJEB CCCOc1c(I)cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc1OC 409006721 KJKWCNJVTWHPQU-BHGWPJFGSA-N 523.396 4.621 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(I)c(OCC)c(OC)c2)C1=O 409054809 VMGVSRCBSSDBME-UYRXBGFRSA-N 593.439 4.868 30 40 KJEB COc1ccc(C(=O)Oc2c(Br)cc(Br)cc2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 409406716 CFFZOUKFFPLPFN-WZBLMQSHSA-N 574.225 4.580 30 40 KJEB C=CCc1ccc(OCCOc2ccc(/C=C3/C(=N)N4N=C(CC)SC4=NC3=O)cc2OC)c(OC)c1 8952401 UGPVDUYWBWMDPY-MZTPOYRLSA-N 520.611 4.919 30 40 KJEB COc1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccc(OC)c(OC)c3)/C(=N/c3ccccc3)S2)cc1 9007923 NZSAQBJLFCSLAG-OJEZVBBGSA-N 519.623 4.915 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)cc1OCC 9452545 GNSSDHRACXDOAO-XRHLQHRESA-N 514.578 4.981 30 40 KJEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2cccc(Br)c2)s1 9510461 GAWGLNABZPUJTC-WLRWDXFRSA-N 512.385 4.715 30 40 KJEB C=C/C=C\C=C(\Br)CC(=O)/N=c1\c(C#N)cc2c(=O)n3cccc(C)c3nc2n1CCCCC 11690802 NYCITMOQASSNCF-AUWGSTTJSA-N 520.431 4.858 30 40 KJEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 101304921 KKAZFVIEWNRIHM-MQQGMSMNSA-N 513.040 4.976 30 40 KJEB O=C1NC(=Nc2ccc([N+](=O)[O-])cc2Br)S/C1=C/c1cccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 408751996 DOLKHMSKHRMHLI-RGVLZGJSSA-N 605.404 4.925 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(I)c3OCC#N)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408936190 HARDDTJQODFOMM-RWTNITNYSA-N 722.399 4.855 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2cc(OC)c(O)cc2Br)C1=O 409054577 SRUNCJIHYRSZOR-MFOYZWKCSA-N 538.803 4.678 30 40 KJEB CCOC(=O)C1=C(Nc2ccc(OCC)cc2)S/C(=C\c2cn(CC(=O)OC)c3ccccc23)C1=O 409138014 YTSKOBGPYQCZGC-HMAPJEAMSA-N 506.580 4.757 30 40 KJEB COc1cc(/C=N/N(C)c2nc(N3CCCCC3)nc(N3CCCCC3)n2)c([N+](=O)[O-])cc1OCc1ccccc1 409207492 VEQGGLKRFVQERK-TWKHWXDSSA-N 560.659 4.818 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)Nc1ccccc1C 409282435 OOKFBEPIMLQQQC-UHFFFAOYSA-N 519.399 4.930 30 40 KJEB COC(=O)COc1c(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409282964 PWSOPSHRQMAAKC-UHFFFAOYSA-N 544.564 4.846 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)OC)c(I)c1 409333184 NPXPGLWUQGSTTR-AWEZNQCLSA-N 612.262 4.929 30 40 KJEB CCOC(=O)COc1c(Br)cc(/C=C2\SC(=N)[C@H](c3nnc(CC)s3)C2=O)cc1OCC 409337715 YXUXEMUMWPYEMF-IVXRUOPASA-N 540.461 4.621 30 40 KJEB COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1O 19848268 NYIZKFODZBTVMQ-WNSKOXEYSA-N 512.584 4.931 30 40 KJEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)OC)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 85902394 HVAIVUWZBFGAEB-MSLNWFHGSA-N 532.681 4.717 30 40 KJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2cccc(Cl)c2)nc1C 102555807 OCPQHIXBMCWAGH-MJIMAAISSA-N 524.982 4.841 30 40 KJEB C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C12CC3CC(CC(C3)C1)C2 123416803 NNYUDLQXONVMAY-SCVZMLTKSA-N 554.699 4.663 30 40 KJEB CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1I 408793249 DJKTZTBGFUXPBB-XAEZOWLJSA-N 508.337 4.622 30 40 KJEB COc1cc(/C=N/NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc(Br)c1OCc1ccccc1Cl 408871114 YCXIRXNVXSXMNM-LGJNPRDNSA-N 566.861 4.961 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OCC#N)ccc4ccccc34)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 408922446 DZCAUNYKUYARGO-LAUBZIAYSA-N 551.668 4.977 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(OC)c(OCc2ccc(C)cc2)cc1Br 408959337 ZILCZSFDLCLSNN-JJUCPSHKSA-N 697.583 4.866 30 40 KJEB COc1cc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCCC3)[nH]2)c([N+](=O)[O-])cc1OCc1ccccc1 409193853 GATBMLUGKREWLP-RDRPBHBLSA-N 540.584 4.579 30 40 KJEB C=CCSc1nnc2c(n1)O[C@H](c1cc(Br)c(OC(C)=O)c(OC)c1)N(C(C)=O)c1ccccc1-2 2113709 XPJVXHYKLVIERN-HSZRJFAPSA-N 557.426 4.957 30 40 KJEB O=C(O)c1ccc(NC(=O)[C@H]2CC(=O)N(CCc3ccc(F)cc3)/C(=N/c3ccccc3F)S2)cc1 12375320 RQKWRHWJERJXPL-SAXPKGLRSA-N 509.534 4.866 30 40 KJEB CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cc3c(cc2Br)OCO3)C2=C(CCCC2=O)N1 19848623 IGIHQMKUOVMNJF-DEOSSOPVSA-N 510.384 4.932 30 40 KJEB Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)c(C(F)(F)F)c2)c1 32508007 ZMYJJAMDEPRJNV-SIZOGPLSSA-N 502.967 4.511 30 40 KJEB COC(=O)c1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 59091374 FTPVCSQTTOTULV-AREMUKBSSA-N 555.543 4.692 30 40 KJEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OC)c1OCc1ccc(Cl)c(Cl)c1 59139938 NWVHMABUNXFJBW-UHFFFAOYSA-N 505.423 4.908 30 40 KJEB COc1ccccc1NS(=O)(=O)c1ccc(C)c(N/N=C2/C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N=C2N)c1 97982639 LFZWGDXVZVVKSI-ZTKZIYFRSA-N 581.869 4.852 30 40 KJEB COc1cccc(C(=O)NC(C2=C(NC[C@H]3CCCO3)CC(C)(C)CC2=O)(C(F)(F)F)C(F)(F)F)c1 100229104 XOKHDFSQSKRCHB-MRXNPFEDSA-N 522.486 4.700 30 40 KJEB O=C(C[C@@H]1S/C(=N/S(=O)(=O)c2ccc(Br)cc2)N(c2ccccc2)C1=O)Nc1ccccc1 100972922 YMEIBECCMOLLIX-FXFSXJFASA-N 544.452 4.671 30 40 KJEB O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2cccc(OCc3ccccc3)c2)/C1=C(\O)c1ccc2c(c1)OCCO2 102569850 LPEFLPRINMICQQ-MIOXIQPJSA-N 551.599 4.745 30 40 KJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccc(F)cc3)cc2)c1 102721095 LOVHFWLONZXSEJ-WGGXKBPPSA-N 544.623 4.857 30 40 KJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(Br)cc2)cc1 102820428 GRDVSDCTSSVILB-SELCWUDQSA-N 500.374 4.634 30 40 KJEB O=S(=O)(OCCC(F)(F)C(F)(F)Br)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103624233 MXSGSVQDUWZXOS-UHFFFAOYSA-N 507.062 4.772 30 40 KJEB Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H]3C=C(C(=O)c4ccccc4)C=CN3[C@H](C(=O)c3ccc(Cl)cc3)[C@@H]2C1=O 104058138 AWTLCXWPANNOBH-NFGXINMFSA-N 567.985 4.935 30 40 KJEB C=CCSc1nnc(NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)s1 223188789 DDPHPWPHAUGZAW-UHFFFAOYSA-N 539.502 4.721 30 40 KJEB Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)N3C=CC(C(=O)c4ccccc4)=C[C@@H]3[C@@H]2C1=O 253486900 AWTLCXWPANNOBH-WKAQUBQDSA-N 567.985 4.935 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccc(Sc5nc6ccccc6[nH]5)o4)c(=O)n32)cc1 408849861 ZVVCOCJZVOELSF-OXIKZWMZSA-N 598.706 4.984 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 408982234 CWVKBJZSEXFSHX-LMKKRCETSA-N 585.081 4.610 30 40 KJEB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(I)c1OCc1ccccc1C#N 409022239 KLAOVOQSOBHOAL-FSJBWODESA-N 622.419 4.590 30 40 KJEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(OC)c1OCc1ccccc1 409215281 WTIMUGVVSXQAEE-BUVRLJJBSA-N 515.541 4.673 30 40 KJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 409277512 CBZGOEYHPPFNTJ-UHFFFAOYSA-N 553.369 4.854 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@H](C)C(=O)OC)c(Cl)c1Br 409286350 ZZFKLHDCKYRYPD-LLVKDONJSA-N 601.679 4.968 30 40 KJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCc1cccc([N+](=O)[O-])c1 409292922 VXOXEKCBVWUXFB-UHFFFAOYSA-N 568.340 4.754 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OCC)c(Cl)c1 409312216 KCBMOZNGRAVRQZ-UHFFFAOYSA-N 520.811 4.979 30 40 KJEB CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(N)=O 409335520 OSDAURNPIAKOIG-CYBMUJFWSA-N 580.277 4.580 30 40 KJEB CCNC(=S)N/N=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)c(I)c1 409373995 XKXIKVZTXLOJTK-LSFURLLWSA-N 508.212 4.995 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCCN2CCCCCC2=O)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C 1547205974 JMKZLUNBSHPLLU-AKODEEIRSA-N 683.154 4.904 30 40 KJEB biogenic CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2ccccc2OC)nc1C 1477080 FJQCSEYZWUNTDX-OAQYLSRUSA-N 522.579 4.737 30 40 KJEB C#CCOc1ccc(/C=C2\SC(NC(=O)c3ccc(C(C)(C)C)cc3)=C(C(=O)OCC)C2=O)cc1OC 8400732 FLCDXAUKFUKVBF-QJOMJCCJSA-N 519.619 4.866 30 40 KJEB C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc(Cl)s2)c1 12623599 TWPWPPKMWMFPNU-UHFFFAOYSA-N 506.001 4.831 30 40 KJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1cccc(Br)c1 20134217 KQGRZFXMVGSFML-LJQANCHMSA-N 506.466 4.833 30 40 KJEB C[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)[C@@H]1C 100152880 XMUPJLMNEOAPEF-UTAHIEMPSA-N 573.657 4.643 30 40 KJEB O=C1C(=O)N(Cc2ccccc2)[C@@H](c2cccc(Br)c2)/C1=C(\O)c1ccc2c(c1)OCCO2 101100237 ZEUWZLJTQRGIPD-AYWGPLOBSA-N 506.352 4.842 30 40 KJEB CCc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 102482529 NHBOUIHVQILMPP-MRJHHRETSA-N 506.580 4.744 30 40 KJEB CC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(C)c(Cl)c3)N(C[C@@H]3CCCO3)C2=O)cc1 102962077 ZQVQSGAMACUAQW-OSNULUDJSA-N 500.020 4.990 30 40 KJEB O=[N+]([O-])c1ccc2s/c(=N\[C+](/N=c3/[nH]c4cc([N+](=O)[O-])ccc4s3)/N=c3\[nH]c4cc([N+](=O)[O-])ccc4s3)[nH]c2c1 104260387 OOYRCOARLJMGIL-UHFFFAOYSA-N 594.596 4.589 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc1OC 106728636 UGSMIUXJUWPMMD-WQRHYEAKSA-N 503.330 4.614 30 40 KJEB N#CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2cccnc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=CN12 229608107 XUPCNGKJFFMIDV-IDFSYQMWSA-N 552.590 4.966 30 40 KJEB COc1ccc(N2C(=O)[C@@H]3[C@@H](C(=O)c4ccc(OC)c(Br)c4)N4C=CC(C(=O)c5ccccc5)=C[C@H]4[C@@H]3C2=O)cc1 253487770 PSZJESILQDUURU-VNNZRSTGSA-N 613.464 4.844 30 40 KJEB C#CCOc1cc(Br)c(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1OC 408842795 BKTFIESJRGATAT-XYOKQWHBSA-N 540.222 4.608 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 408916594 YIPHEXDSJFJYKD-FGSNJIQSSA-N 591.110 4.671 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccccc1OCc1ccc(Br)cc1 408947441 JISHBVUCGHLKMD-BVTFRONHSA-N 653.530 4.549 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(OCc2cccc(F)c2)c(OCC)c1 408957737 UESALACAWYQMLJ-OCAWQVEHSA-N 762.573 4.929 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1c(OCc2ccccc2C#N)ccc2ccccc12 408959057 YDVBBPZMXQCKOG-VHJDWIEHSA-N 649.704 4.811 30 40 KJEB C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cc(Br)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)cc1OCC 409037842 NYBLBWUWDDZBPE-XQNWCSQWSA-N 639.568 4.760 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OCc1ccccc1F 409074391 QRILASLFDNQUOR-LPYMAVHISA-N 531.496 4.716 30 40 KJEB CC(C)OC(=O)CN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)C1=O 409118846 QFXZYRMKXKDJEF-KEBDBYFISA-N 515.385 4.888 30 40 KJEB CCc1nc2ccccc2c(=O)n1N=Cc1cc(Br)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 409139021 LHYGPDGARBNFSU-UHFFFAOYSA-N 521.327 4.731 30 40 KJEB CC(=O)Oc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1I 409279631 HZICVWOWBPGFPL-UHFFFAOYSA-N 554.182 4.695 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(O)c(OC)c1 409311226 DXPXMRHZNZEZGQ-UHFFFAOYSA-N 556.198 4.703 30 40 KJEB CCOC(=O)COc1ccc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 409318170 XIXPOSVWXMUCTH-OAHLLOKOSA-N 516.392 4.505 30 40 KJEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc24)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O 409334641 HVHGOOMPSIMTLN-KEBLUXQBSA-N 584.694 4.793 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc(CC)cc1 409355621 DKEXAHUSGOAWDQ-UHFFFAOYSA-N 504.443 4.994 30 40 KJEB O=C(COc1c(Br)cc(Cl)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O)N1CCOCC1 1531385570 NYPRSZVPQVUOSH-OKCVXOCRSA-N 581.854 4.599 30 40 KJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Br)c2)cc1Cl 8919946 OZHSMQGADAWBLO-FQEVSTJZSA-N 507.812 4.641 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@H]2c2ccc(O)cc2)nc1C 9123687 NRTOAVAZKINOJL-OAQYLSRUSA-N 520.563 4.600 30 40 KJEB C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c(CC)cccc43)[C@@]23C(=O)Nc2ccccc23)c1 70701127 HYERLUJLSOJFAX-MRPYTORDSA-N 533.628 4.828 30 40 KJEB biogenic CCCCCCCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OC)=C(C)N=3)c2ccccc21 97966487 NPNNXNYKROOAPS-IUKMQXEJSA-N 564.107 4.749 30 40 KJEB COc1cc(/C=c2/s/c(=C(C#N)/C(O)=N/c3cccc(Cl)c3)n(-c3ccccc3)c2=O)cc(Br)c1O 97966680 ILZDOHWYENDKFD-YZFIOTTDSA-N 582.863 4.820 30 40 KJEB CCOc1cc(/C=C2/S/C(=N/c3ccc(C(=O)OC)cc3)N(CC)C2=O)cc(Br)c1OCC(=O)O 100233388 XYXFBBXTWJWQEY-RRFIOBIGSA-N 563.426 4.722 30 40 KJEB COC(=O)[C@@]1(C#N)[C@H](c2ccc(OC)cc2)[C@H](C(=O)c2ccc(OC(C)=O)cc2)N2c3ccccc3C=C[C@H]21 100952586 KUCUPZPBWTYCCF-NLOYNPKYSA-N 522.557 4.554 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2cccc(OC)c2OC)nc1C 101276753 OYXRGWZSRVUMGS-HOGKFDNTSA-N 564.616 4.755 30 40 KJEB CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC 102527022 LOXHDCRLGKEFRN-QOISPNJLSA-N 578.706 4.732 30 40 KJEB CCOC(=O)COc1c(Br)cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc1OC 408753607 GUUSEDFQVSPJMA-UNOMPAQXSA-N 519.417 4.854 30 40 KJEB CCOc1cc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc(Br)c1OCc1ccccc1C#N 409106057 QEMGLSHFLHZCEQ-YBFXNURJSA-N 547.452 4.974 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1cccc(F)c1 409302149 DFZSLLJSEPJJAB-UHFFFAOYSA-N 511.307 4.976 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC(=O)Nc1ccc(F)cc1 409302904 HBGMZLKQGWGYLK-UHFFFAOYSA-N 553.388 4.769 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)OC)c([N+](=O)[O-])c1 409323736 PPWBYJWLCATFEI-GFCCVEGCSA-N 596.232 4.777 30 40 KJEB O=C(O)c1ccc(COc2c(Cl)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2Br)cc1 409404067 JZFQMIZGXQWQFM-CPLUKWAASA-N 529.774 4.521 30 40 KJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc(Br)ccc1OCC(=O)O 1531202034 QSANHRJBOLZMSH-VROXFSQNSA-N 537.208 4.565 30 40 KJEB Brc1ccc(/C=N\N=c2/[nH][nH]/c(=N/N=C\c3ccc(Br)cc3)c3ccccc23)cc1 4946474 DRSZWCPCGXVRLK-WFBNZKAHSA-N 524.220 4.891 30 40 KJEB CCOc1cc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)ccc1OCc1ccccc1C#N 8407615 IXSHWPUVPCSMHJ-AJBULDERSA-N 511.630 4.972 30 40 KJEB COc1ccc(CN2C(=O)C[C@@H](C(=O)Nc3ccc(OC)cc3)S/C2=N\c2ccc(OC)cc2)cc1 12469803 AOYVWXRTKZUBRO-HZVWYJMBSA-N 505.596 4.873 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc(OC)cc2)nc1C 53334037 KBJQNQREFZEEHH-FPTDNZKUSA-N 534.590 4.743 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(OC)c(OC)c4)[C@H]3c3ccc(O)cc3)c2c1 59090455 VCHFAVZYZNVPLN-HHHXNRCGSA-N 528.561 4.720 30 40 KJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C 102484177 RBVIGGXCKNOMBW-WOOAAIBNSA-N 528.970 4.535 30 40 KJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(CC)cc2)cc1C 102491677 WWAJLZHYWZWQOW-DFXXOVSGSA-N 520.670 4.880 30 40 KJEB N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)[C@@H](C(=O)c1ccc2ccccc2c1)[C@@H]1OCc2ccccc21 102941377 FEFWCRHVTQHVQE-LEAFIULHSA-N 505.486 4.898 30 40 KJEB CCc1sc2nc(SCC(=O)C(C(=O)OC)=C3Nc4ccccc4N3)n(-c3cccc(OC)c3)c(=O)c2c1C 103058405 UYOOXFAHWUKMMT-UHFFFAOYSA-N 562.673 4.910 30 40 KJEB CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1 408755967 SPKWCZXVEWUGAA-MFKUBSTISA-N 567.483 4.545 30 40 KJEB C#CCOc1c(Br)cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1I 408901986 JOFDCZGTYVIJSO-MHWRWJLKSA-N 521.152 4.872 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(OCc2ccccc2F)c(OCC)c1 408955899 QZBDBVOXPAWCGU-FNTKOXOASA-N 762.573 4.929 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409355850 DVVNTMSDXKCPNE-XMMPIXPASA-N 535.670 4.807 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409405901 PIQDVWDEQYTCPR-MRXNPFEDSA-N 520.929 4.838 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1ccc(SC)cc1)C2=O 524730192 ZCBYHIDBERUZHM-PLQDTCIUSA-N 513.999 4.560 30 40 KJEB biogenic CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(=O)OCC)c(OC)c1 1531186510 VZULFQZBVCGMSI-RPPGKUMJSA-N 581.261 4.707 30 40 KJEB COC(=O)[C@@H](C)Oc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1Cl 1531224029 JLGNPAOQKVFNPH-HXGLEVQOSA-N 520.811 4.932 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(OC)c1O[C@H](C)C(=O)OCC 1531319228 HENLKFIFKSDZPI-HWDKICEFSA-N 550.837 4.986 30 40 KJEB COC(=O)[C@H](C)Oc1ccc(Br)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531384895 MZTGVUMDLCBGQA-ZXSUQFSISA-N 506.356 4.649 30 40 KJEB CCOC(=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 649782 AFXDJVUUQKGNFI-PIIWDFAUSA-N 535.593 4.562 30 40 KJEB COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(I)c1OCC(=O)NCCc1ccccc1 2750521 XETZLBLBCWVJDH-UHFFFAOYSA-N 567.379 4.500 30 40 KJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@@H]2c2ccc(Cl)cc2)nc1C 9086007 CBIUDDSANIUKFP-IBGZPJMESA-N 512.971 4.991 30 40 KJEB CCOC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccs3)C2)[C@@H]1c1cccnc1 100172138 YIVMRIZADFHHHX-FGCOXFRFSA-N 561.635 4.809 30 40 KJEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1 102877409 PUXAIJIEOFGPKQ-MIOXIQPJSA-N 526.633 4.718 30 40 KJEB COc1cc(/C=c2\s/c(=C(/C#N)C(=O)Nc3ccc(C)c(C)c3)n(-c3ccc(C)cc3)c2=O)ccc1OC(F)F 102963511 QJHWNQWTVPHGFK-XHCCCDPUSA-N 561.610 4.576 30 40 KJEB C=CCOc1c(I)cc(C=C2C(=O)OC3(CCCCC3)OC2=O)cc1I 104660259 JQIURGSAOIJXBG-UHFFFAOYSA-N 580.156 4.604 30 40 KJEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc(Br)c1OCc1ccccc1 107903178 DLAWPEOAYPBPOL-NSBSKXCZSA-N 509.400 4.958 30 40 KJEB Cc1ccc([C@H](O)CNC(=O)CCC(=O)O[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)cn1 118918658 ZVCSWJZDRZUPCV-ORJUUISASA-N 522.686 4.764 30 40 KJEB O=C1C=C(Nc2ccc(S(=O)(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)C(=O)C=C1Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 150348058 DFGHDUBXLZWTBK-UHFFFAOYSA-N 690.672 4.548 30 40 KJEB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3[C@H]3C=C(C(=O)c4ccccc4)C=CN23)cc1Br 253487324 IPPTZPQXXYMHOY-ZJHRHMSFSA-N 601.428 4.975 30 40 KJEB N#CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccncc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=CN12 253488189 ZAZCTYJSEIKFAA-YRAGKPRHSA-N 552.590 4.966 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(I)c(OCC#N)c(OC)c4)c(=O)n32)cc1 408945726 LGTYCSCISOVDCP-FHMSYZJOSA-N 706.562 4.788 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(I)c(OCc5ccc(C#N)cc5)c(OC)c4)c(=O)n32)cc1OCC 408953529 WOSPTLADQMZVJG-MSXMGWOJSA-N 751.599 4.879 30 40 KJEB CCOC(=O)COc1c(Br)cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1OCC 408967249 UBQSEEQSRIXVIM-XDHOZWIPSA-N 535.416 4.690 30 40 KJEB CCOc1cc(/C=C2\S/C(=N\c3ccc(Br)c(Cl)c3)N(C)C2=O)ccc1OCC(=O)N1CCOCC1 409014436 PSWLZMYFRQYMGT-DNYAEFPPSA-N 594.915 4.973 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1 409068656 SIWHTGKJKVXHDJ-RCCKNPSSSA-N 567.019 4.820 30 40 KJEB C=CCOc1c(I)cc(/C=C2\NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 409246807 BKWSZDJLVHIYAW-YBEGLDIGSA-N 510.715 4.615 30 40 KJEB COC(=O)[C@H](C)Oc1ccc(Cl)cc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409293776 ZYDGBNYBOFWXRA-ZDUSSCGKSA-N 520.811 4.932 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1O[C@H](C)C(=O)O 409302849 LBVMOOGROWRDHP-CYBMUJFWSA-N 551.235 4.998 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1O 409320498 QBMIEMKTQRTSSU-SNVBAGLBSA-N 524.169 4.931 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(=O)OC)c([N+](=O)[O-])c1 1531291153 FCGZBIWNHXDTSL-LPUHGPTISA-N 551.781 4.668 30 40 KJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccc(OC)c3)C2)[C@H]1c1coc2ccc(Cl)cc2c1=O 1434769 OCCUJEQOXFARHJ-LMKMVOKYSA-N 505.954 4.990 30 40 KJEB COc1ccc(CCC(=O)N[C@]2(C(F)(F)F)C(=O)N(CCc3ccc(F)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 2429310 NAMSIGDMXGSMOZ-NDEPHWFRSA-N 546.561 4.912 30 40 KJEB C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)Oc2ccc3c4c(c(=O)oc3c2)CCC4)c1 3309457 FKZVRSMTLQLIRK-UHFFFAOYSA-N 531.586 4.891 30 40 KJEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCC(=O)Nc1ccc(C)c(C)c1 15018743 FSFUODIHYSSQBL-VULFUBBASA-N 507.503 4.982 30 40 KJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1OC 22839798 NDNKYFVUTZXXSR-SPLOXXLWSA-N 515.448 4.638 30 40 KJEB C[C@@H]1C[C@H](OC[C@@H](S)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)CC(C)(C)C1 33532826 ZPMAWOUOEWBKPI-NHTMILBNSA-N 523.743 4.583 30 40 KJEB CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)ccc1OCc1ccccc1 97970339 CMDAHZJEZSCKFA-SSEXGKCCSA-N 572.658 4.966 30 40 KJEB COc1cc(/C=C2\C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)cc(I)c1OCc1ccccc1C#N 100268499 GHQULBBAHDLRHZ-DIZIUEPTSA-N 611.343 4.932 30 40 KJEB CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](CC(=O)O)C(=O)O)C2=O)cc1OC 101015050 BUIXKZJJJUVVIA-CURYYVDXSA-N 509.646 4.952 30 40 KJEB CCOc1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2-c2ccccc2)cc1 102870345 BWFHSAXXZUWGJJ-CORGXWODSA-N 578.606 4.608 30 40 KJEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1Br 408752616 ITXPMXINFCSLNJ-XNTDXEJSSA-N 520.177 4.751 30 40 KJEB CCOC(=O)COc1c(Cl)cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1Cl 408793308 DOFMOWQLYQKEHK-FQEVSTJZSA-N 502.350 4.677 30 40 KJEB CCCN1C2=C(C(=O)CCC2)C(c2cc(I)c(O)c(OC)c2)C2=C1CCCC2=O 408924819 RIGAHLFKEPJDCH-UHFFFAOYSA-N 507.368 4.829 30 40 KJEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(Cl)c(OCC(=O)O)c(OCC)c2)C1=O 409001043 GBSWVCSLCYBDCW-PDGQHHTCSA-N 503.960 4.746 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C 409360391 PNYBPYMYTXOHFD-UHFFFAOYSA-N 535.413 4.648 30 40 KJEB COCCCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nc2sc3c(c2c1=O)CCC3 6904597 HLCKZJSJITXNHN-UHFFFAOYSA-N 514.698 4.526 30 40 KJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccc(Br)s2)cc1OC 12349563 ZLSGQPUNJIQDIP-WLRWDXFRSA-N 502.390 4.915 30 40 KJEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(Oc2ccccc2)c1 16741418 ALZSGYKWMFUYED-HHHXNRCGSA-N 514.578 4.780 30 40 KJEB COc1c2c(cc3c1OCO3)CCN(C)C(C(=O)c1ccc(C)c(NC(=O)c3ccc(Cl)nc3)c1)=C2 79194203 SVDMCBXQKYEFEA-UHFFFAOYSA-N 505.958 4.745 30 40 KJEB biogenic C=C(C)COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)ccc1OC 96114969 CRIUDDZTXCNYMF-QGZVFWFLSA-N 516.502 4.981 30 40 KJEB biogenic CCOc1cc(/C=N/Nc2nc(Nc3cccc(Cl)c3)nc(N3CCOCC3)n2)c(Br)cc1OC(C)=O 100957355 IABNCSQNTIATCH-MZJWZYIUSA-N 590.866 4.638 30 40 KJEB Cc1nn(CCC#N)c(NC(=O)c2ccc(Cl)cc2Cl)c1[P@](=O)(Nc1ccc([N+](=O)[O-])cc1)N1CCOCC1 101484354 WRAKMRLCVVYPCQ-KDXMTYKHSA-N 592.380 4.835 30 40 KJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OC 102929182 SIYVGCVFMQXVEV-CZNAVJSXSA-N 519.598 4.591 30 40 KJEB Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=C(C(=O)c3ccccc3)C=CN1[C@H]2C(=O)c1ccc(Cl)cc1 253486899 AWTLCXWPANNOBH-LGTXBLIGSA-N 567.985 4.935 30 40 KJEB C#CCOc1c(Br)cc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(F)cc2)cc1OC 408574569 VGRXXRRKNSQQOS-IBGZPJMESA-N 521.368 4.608 30 40 KJEB COCCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3)cc2)S/C1=N\c1ccc(OC)cc1 408935279 NENDGCDXLGDSRH-HVDWSURWSA-N 517.607 4.963 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OCC#N)c(Br)c4)c(=O)n32)cc1 408945404 KPJIVQFECMQLEY-OXWVMCNISA-N 629.536 4.937 30 40 KJEB Cc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1 408971258 FALQSHYMTHGLGO-MTDXEUNCSA-N 541.077 4.853 30 40 KJEB COCCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccccc3C#N)c(OC)c2)C1=O 409142297 XXWMQKRDTRKLLS-YBFXNURJSA-N 503.374 4.591 30 40 KJEB COc1cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)ccc1OCc1ccccc1 409167330 IDAQSAAQQSFAEE-DCPXBMFFSA-N 543.645 4.980 30 40 KJEB COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1OC 409280011 JANLNFFNOPVHOA-UHFFFAOYSA-N 556.198 4.786 30 40 KJEB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1OCc1cccc(F)c1 409400075 OJNHKWYWIBUFOK-XKZIYDEJSA-N 520.513 4.614 30 40 KJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1OCC(=O)Nc1ccccc1 409404118 CDQZIUIZOLAMNC-LATRNWQMSA-N 572.843 4.660 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1ccc(OC)c3ccccc13)C2=O 524731588 CWQCZGNUARLXDV-GUONMYPDSA-N 547.991 5.000 30 40 KJEB biogenic C=C(C)COc1c(I)cc(/C=C2\N=C(c3ccc(OC)cc3)OC2=O)cc1OC 623316 KIIVWMYZJQQVOX-ZDLGFXPLSA-N 505.308 4.608 30 40 KJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]3c2ccc(O)cc2)cc1OC 2074425 CHHHZKORBKLUJV-KMRXNPHXSA-N 521.610 4.739 30 40 KJEB C#CCOc1c(Br)cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OCC 6195864 DOYNEXXSROFVSZ-OAQYLSRUSA-N 508.368 4.601 30 40 KJEB COc1cccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1OC 34888308 DRTWVYAWCLDIPI-UZEJHQAJSA-N 509.624 4.849 30 40 KJEB CCO[P@@]1(=O)N/C(=N/C2=NC(C(F)(F)F)(C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)O2)N(C)C1(C)C 73311283 UUGZYRFHUQTTQS-PGUFJCEWSA-N 562.248 4.888 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)O)c3)N=C2C)cc1OC 96193394 WVDFCBLOMDCCHU-NVNXTCNLSA-N 503.736 4.627 30 40 KJEB C=CCc1cc(/C=C2/C(=O)N(c3ccc4c(c3)OCO4)C(=O)N=C2O)cc(OC)c1OCc1ccc(C(=O)O)cc1 97960580 XSIATILLWCWALB-WSDLNYQXSA-N 556.527 4.936 30 40 KJEB O=C(C[N+]1=C2SC=C(c3ccc(I)cc3)N2CC1)c1ccc(I)cc1 97965438 FVZFGNQCVDKGSQ-UHFFFAOYSA-N 573.217 4.508 30 40 KJEB COc1cc(N/C(=N/C(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3CCCC[C@H]3C2=O)Nc2nc(C)cc(C)n2)c(OC)cc1Cl 100120185 DIHJYESACICXAY-OTNCWRBYSA-N 619.122 4.957 30 40 KJEB O=[N+]([O-])c1ccc(N/N=C\c2cc(I)c(OCc3ccc4c(c3)OCO4)c(I)c2)nc1 408749418 GRZAPAQVVOIIEN-GYRAYZOKSA-N 644.163 4.953 30 40 KJEB COc1cc(/C=C2/SC(=Nc3ccccc3I)NC2=O)cc(Br)c1O 408750012 WELNGMIGMDGCSU-RIYZIHGNSA-N 531.169 4.660 30 40 KJEB CCOc1cc(/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 409044095 NSPPRXZXEXCZHI-TTWFKCSGSA-N 521.411 4.814 30 40 KJEB CCN1C(=O)/C(=C\c2cc(Br)c(OCC(=O)OC)c(OC)c2)S/C1=N/c1ccc(OC)cc1 409244426 CMQUWEHXDODFIA-VTNZUCANSA-N 535.416 4.642 30 40 KJEB COC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409289570 HBNIWOWGDOGANE-MRXNPFEDSA-N 542.504 4.549 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)O)c(Cl)c1 409315490 VQAUUEQHPSJLGF-CYBMUJFWSA-N 506.784 4.889 30 40 KJEB C=CCc1cc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@H](C)C(=O)O 409316604 YWVGITYRPQHETM-MRXNPFEDSA-N 542.430 4.973 30 40 KJEB COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Br)c1O[C@@H](C)C(=O)O 1531203831 SOAPXQVKIADDAE-NPINNAPPSA-N 581.261 4.962 30 40 KJEB C[C@H](Oc1c(Br)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-])C(=O)O 1531219119 GPHMWLHXPDFJEL-FMZGJFEVSA-N 596.232 4.861 30 40 KJEB COc1ccc(C(=O)O/N=C(\c2ccc(OC)c(OC)c2)c2nccc3cc(OC)c(OC)cc23)cc1 2137458 QGIGJNFCZFHDGJ-URGPHPNLSA-N 502.523 4.887 30 40 KJEB biogenic CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccc(O)cc1 20395192 RHYAQUGOFLDUTF-MHZLTWQESA-N 500.595 4.891 30 40 KJEB COc1ccc2c(c1OC)C(=O)O[C@H]2C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(F)cc1 26570545 WJTQOZAOMHFQIE-CCPXZDFDSA-N 510.434 4.777 30 40 KJEB O=C(C1=C[C@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1 101064583 UAWCVSWZTNHWJU-ROXDYWFKSA-N 571.402 4.966 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C 101278259 WKALOKALCYOOKT-MRJHHRETSA-N 549.561 4.646 30 40 KJEB Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccc(Cl)cc1)N1C=CC(C(=O)c3ccccc3)=C[C@H]21 102448228 AWTLCXWPANNOBH-CWTOASCOSA-N 567.985 4.935 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2cc(OC)c(OC)c(OC)c2)nc1C 102860804 CSEIXWKQANXPEM-HOGKFDNTSA-N 582.631 4.597 30 40 KJEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCOC)ccc1OCCC(C)C 102895977 LIIIECGETBKSAB-KXDYMIPJSA-N 523.626 4.902 30 40 KJEB C[C@]12C=C/C(=N/OCC(=O)NCc3ccc(C(=O)O)cc3)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 118918923 BFCOXYSQFYFQOO-XDFILRCSSA-N 506.643 4.863 30 40 KJEB N#CC1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)N4CCc5ccccc54)cc3Cl)cc2)CC1 222822469 AMAPIBQSVZJQSR-UHFFFAOYSA-N 507.999 4.664 30 40 KJEB C#CCOc1c(Br)cc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(F)cc2)cc1OC 408574572 VGRXXRRKNSQQOS-LJQANCHMSA-N 521.368 4.608 30 40 KJEB Cc1cc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)c(OCC#N)c(Br)c3)C2=O)ccc1Br 408763073 RCDYAPPGGJMGAT-NTUHNPAUSA-N 553.594 4.742 30 40 KJEB CCOc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc(I)c1OCC 409065260 ILQXRKRSFIPRJB-UHFFFAOYSA-N 579.431 4.977 30 40 KJEB COc1cc(Br)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1O[C@@H](C)C(=O)O 409279484 HUAOOEXUNLMVBX-LBPRGKRZSA-N 581.261 4.962 30 40 KJEB CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)OC 409316545 ZDRUHSVCFCMJSZ-CABCVRRESA-N 575.416 4.802 30 40 KJEB C=CCn1c(SCC(=O)Nc2c(C)cc(I)cc2C)nnc1[C@@H](C)NC(=O)c1ccccc1 409354221 ANSFYSSVGXDFRG-QGZVFWFLSA-N 575.476 4.907 30 40 KJEB CCOC(=O)COc1cc(Br)c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 1531382687 GLTXGYJANKSMKU-RWPZCVJISA-N 536.382 4.659 30 40 KJEB C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O 70672551 LCJDAFMZOUARBI-MPVQRZSISA-N 547.696 4.976 30 40 KJEB biogenic COc1cccc(NC(=O)C[C@@H]2S/C(=N/S(=O)(=O)c3ccc(Cl)cc3)N(C3CCCCC3)C2=O)c1 101042509 PZBQQGYWXWPFDF-BPMVYWJCSA-N 536.075 4.699 30 40 KJEB O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl 101316089 AFVNAEJYYITICU-LHUFXSHWSA-N 534.284 4.600 30 40 KJEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Br)c2)ccc1OCC(C)C 102175431 MPVLIPAMHMZCGK-AYWGPLOBSA-N 515.448 4.776 30 40 KJEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1 102865058 ABYMGAFBZYDRAN-AYWGPLOBSA-N 524.415 4.946 30 40 KJEB C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](Cc5c[nH]c6cc(O)ccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 118919095 CLJHTAZTBIYJPD-YUGVZXAJSA-N 587.717 4.685 30 40 KJEB C#CCOc1ccc(Br)cc1[C@@H](C[N+](=O)[O-])Sc1nnc(C)n1-c1ccc(OCC)cc1 408572655 RQNVGRYTGDUTNH-OAQYLSRUSA-N 517.405 4.859 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(C)n(-c2ccc(I)c(C)c2)c1C 408947420 JFLIRFLMLLUMTJ-IHSQPLDZSA-N 701.562 4.528 30 40 KJEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(Br)cc1OCc1cccc([N+](=O)[O-])c1 409067039 OTLUWGOLSVYBDW-FOKLQQMPSA-N 502.281 4.694 30 40 KJEB COc1cc(Br)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1O[C@@H](C)C(=O)O 409287001 XTVDGBZFXWJOAY-LBPRGKRZSA-N 567.234 4.788 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)OC(C)C)c(OC)c1 409325097 WYIAZQCXQKJPQB-MRXNPFEDSA-N 560.445 4.902 30 40 KJEB CCNC(=S)N/N=C/c1cc(Br)c(OCc2ccc(Br)cc2)c(OC)c1 409371701 GHMXZHKHQQKDPC-LSHDLFTRSA-N 501.244 4.617 30 40 KJEB O=C(COc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-])Nc1ccccc1 409401715 BVMOHWGNYKPGMN-UHFFFAOYSA-N 519.517 4.871 30 40 KJEB Cc1ccc(COc2c(I)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2I)cc1 409404838 MMDQSPRAOVDMAS-IDPBPBMLSA-N 638.243 4.924 30 40 KJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(O)c(I)c1 1531215942 CMTSDYZCOOONRF-YVNNLAQVSA-N 526.172 4.649 30 40 KJEB CCOC(=O)[C@@H](C)Oc1cccc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c1 1531249815 YFOMLXGSHGXQPX-QZJQTBSDSA-N 500.393 4.885 30 40 KJEB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(Br)c2)C1=O 8395970 FJBLNKZYAUCMMW-XLTHYULKSA-N 515.385 4.888 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccccc1C 8416083 FBAYFMKRSRXVGN-DNRSQYFGSA-N 503.595 4.718 30 40 KJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(O)c(OC)c1 9380213 ZRVJGXALOQWTLD-MHZLTWQESA-N 517.578 4.903 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@H]1c1ccc(OCC)cc1 17166886 MFJQVVBEZZLZNS-MSLLRLGPSA-N 533.621 4.808 30 40 KJEB C=CCc1ccc(OCCOc2ccc(/C=C3\C(=N)N4N=C(C)SC4=NC3=O)cc2OC)c(OC)c1 26676022 PANXBQFUEGJWFE-FUXRUBMQSA-N 506.584 4.529 30 40 KJEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C(F)(F)F)cc1 33834447 HCPLBKQSEOCQFM-MJWYBRSISA-N 511.562 4.615 30 40 KJEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl 101311028 KGEKJGOUPUPONI-LWSZEUSRSA-N 539.384 4.693 30 40 KJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc([N+](=O)[O-])cc1 102711464 VIKJWBUDKTXGTJ-NPJIAGGLSA-N 502.523 4.550 30 40 KJEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2Cc2cccnc2)ccc1O 102862652 LAFKZSAJKCBMAE-CJJGVWJISA-N 502.567 4.903 30 40 KJEB COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@H]1c1cccnc1 103008560 CNVPDKUXRXYBOZ-QPTUXGOLSA-N 577.559 4.847 30 40 KJEB O=[N+]([O-])c1ccc(-c2ccc(/C=N\N=c3[nH]c4nonc4[nH]c3=Nc3ccc(Br)cc3)o2)c(Cl)c1 408721607 VNUCIHTWTVIMHX-VROXFSQNSA-N 555.736 4.630 30 40 KJEB C#CCN1C(=O)S/C(=C/c2cc(I)c(OCc3cccc(C)c3)c(OC)c2)C1=O 408917506 VWRVETDEEPHHFF-XDHOZWIPSA-N 519.360 4.857 30 40 KJEB C=CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1Cl 409040202 SNZFTUXIPANKLG-FBHQFGEZSA-N 529.445 4.670 30 40 KJEB Cc1cccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)C(C)C)c1 409172058 BJJSOBLZOFFSJH-JOCHJYFZSA-N 522.700 4.793 30 40 KJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(I)cc1 409294256 ATMABBILTRLMKG-UHFFFAOYSA-N 510.173 4.943 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC(=O)N2CCOCC2)c2ccccc12 409322347 JFZYAEISKAMEKP-SFHVURJKSA-N 564.484 4.677 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1Oc1ccc([N+](=O)[O-])cn1 1531099625 CXXHCQCPLKDMKL-RPPGKUMJSA-N 524.331 4.708 30 40 KJEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)c1OCC(=O)O 1531382658 FAIQOOFKQSKAHE-MZJWZYIUSA-N 522.355 4.570 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@@H]1c1ccccc1C 4641114 DQPCHKWAFJHYNG-BYXVTNLJSA-N 503.595 4.718 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@H]2c2cc(OC)c(OC)c(OC)c2)nc1C 97969074 PALYUTOMUNZYED-JOCHJYFZSA-N 582.631 4.754 30 40 KJEB COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(Nc3ccc(C)cc3)C(=O)N2CCN(CCOC(C)=O)C(C)=O)cc1 98008967 QNCJPNIZOLBGTJ-WJOKGBTCSA-N 569.658 4.548 30 40 KJEB C=CCN1C(=O)/C(=C/c2cccc(I)c2F)S/C1=N/S(=O)(=O)c1ccc(Cl)s1 100974575 OFOGDKVTQRSWCU-WXSUTTLZSA-N 568.842 4.992 30 40 KJEB CCCCCCCCn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 101461821 DQQGGCJXUQNJFK-UHFFFAOYSA-N 501.675 4.997 30 40 KJEB Cc1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2-c2ccccc2)cc1C 102973787 BJWJCORZYKGEHM-WSVBHKRFSA-N 562.607 4.826 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C 112263762 YIESMFCNQINZNU-JOCHJYFZSA-N 542.061 4.762 30 40 KJEB Cc1ccc(-n2c(=O)/c(=C\c3ccc(C(F)(F)F)cc3)s/c2=C(/C#N)C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c(C)c1 150466543 SYHAIPPGUPUMOP-TVHMLZPVSA-N 666.747 4.851 30 40 KJEB Cc1cccc(/C=c2\s/c(=C(\C#N)C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)n(-c3ccccc3C(F)(F)F)c2=O)c1 150626228 FJQDGWPCADPOQK-HTSRUKIZSA-N 652.720 4.543 30 40 KJEB C#CCn1c(C)c(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)c2ccccc21 408827355 JGPRJWCBSIQEHX-DLBLZJNESA-N 584.019 4.890 30 40 KJEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 408929762 NRPTVFLJKDNXNL-NWJIYFRJSA-N 553.378 4.709 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc(F)cc2)c(I)c1 408946028 HZWTWOZVJLAFMN-CFXZTRMJSA-N 718.520 4.530 30 40 KJEB Cc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)c(O)c(I)c3)S2)cc1 408960718 IAWJKTPOZLPYII-RIYZIHGNSA-N 515.170 4.959 30 40 KJEB CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(I)c1OCc1ccccc1C#N 409101201 WIRNSOCXMVRQNL-ZMOGYAJESA-N 636.446 4.980 30 40 KJEB Cc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)n1-c1ccc(OCc2ccc3c(c2)OCO3)cc1 409407974 OIWVRDPKPSNICB-XQOBHTRLSA-N 509.562 4.543 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)C(=O)OCC)c(OCC)c1 1531342992 YELRYSBZNUHOSJ-ZXSUQFSISA-N 530.419 4.723 30 40 KJEB CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 9471281 CRTJOMSIWVDTCB-JOCHJYFZSA-N 520.563 4.607 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(OC)cc2)nc1C 97955766 UCQAHWKMYBCXTD-NPMXOYFQSA-N 546.601 4.909 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccccc2F)nc1C 101276819 NFTCKTJEXZNXMR-JVZIKCOHSA-N 534.565 4.883 30 40 KJEB CCCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(C)C)c1 102525983 WNZYLEOHGMPFEH-PMABHTPKSA-N 506.643 4.952 30 40 KJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 102536874 GENQBZICDMCHGJ-MRJHHRETSA-N 505.483 4.979 30 40 KJEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2cccc(Br)c2)s1 102657514 AIDJJXUMZQCOKR-MPQPQKAGSA-N 512.385 4.559 30 40 KJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2CCCN(C)C)cc1OC 102873152 WFZMSJGZFJBIJH-WGGXKBPPSA-N 544.648 4.965 30 40 KJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C 102881066 YQNLXDZMQXDEHV-NPJIAGGLSA-N 509.603 4.846 30 40 KJEB Cc1cc(N(CCC#N)CCC#N)ccc1/C=C1/N=C(/C=C\c2ccccc2)N(c2ccc(S(N)(=O)=O)cc2)C1=O 104294320 OGQPJIGUPZYTLI-UORZYKAASA-N 564.671 4.776 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(-c5ccc(C)cc5[N+](=O)[O-])o4)c(=O)n32)cc1 408859038 VFIOUWIWRUFONX-ASZNLBCTSA-N 585.638 4.840 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4c(C)n(Cc5ccc(C#N)cc5)c5ccccc45)c(=O)n32)cc1OCC 408933637 BQMOHKCZCCVELA-ZINCNNOSSA-N 632.742 4.999 30 40 KJEB CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1Br 408966217 NUQYRULBYZWHSR-LICLKQGHSA-N 525.808 4.945 30 40 KJEB C#CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OC)cc1)C(C(=O)OCC)=C(c1ccccc1)N=2 408981321 ARQGISJNXLKKHQ-AYTQJLEDSA-N 585.081 4.610 30 40 KJEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409141184 UPJAAJYERRCMRS-INIZCTEOSA-N 508.673 4.640 30 40 KJEB COc1cc(Br)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1O[C@H](C)C(=O)O 409279483 HUAOOEXUNLMVBX-GFCCVEGCSA-N 581.261 4.962 30 40 KJEB C[C@@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C 409347721 QPOVMVMUGOJMHM-CYBMUJFWSA-N 515.064 4.502 30 40 KJEB O=c1c2ccccc2nc(O)n1N=Cc1cc(I)c(OCc2ccc(F)cc2)c(I)c1 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653.530 4.549 30 40 KJEB 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)c1OCC 409037885 UNEXJKZCLIZBBE-USDTVRPUSA-N 606.741 4.730 30 40 KJEB C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)Nc3ccc(C)cc3)c(OCC)c2)C1=O 409041656 KJZPVSMNNPNGJL-DEDYPNTBSA-N 529.412 4.843 30 40 KJEB CCOc1cc(C=Nn2c(CC)nc3ccccc3c2=O)ccc1OC(=O)/C=C/c1cccc([N+](=O)[O-])c1 409125732 ARFPBJJXZBELLE-QBQQNCJSSA-N 512.522 4.767 30 40 KJEB CCOC(=O)COc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Br)cc1OC 409276333 PTPJEBDXKLOTMQ-UHFFFAOYSA-N 581.261 4.878 30 40 KJEB COC(=O)[C@H](C)Oc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409293973 MQOZNGGJSHEJNX-HNNXBMFYSA-N 540.454 4.813 30 40 KJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3c(OCC(N)=O)ccc4ccccc34)cc12 409294863 NCTOWIYGCVBHJZ-UHFFFAOYSA-N 518.529 4.718 30 40 KJEB C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(C(C)C)cc2)C(C(=O)OCC)=C(CCC)N=3)c2ccccc21 409386773 GIOQVTUBFPDQFO-RXDXAXPSSA-N 555.700 4.605 30 40 KJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1 649600 PCANUTOEVSBSNJ-IZHWHUGBSA-N 558.425 4.715 30 40 KJEB CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC)[C@H]3c2cc(OC)c(OC)c(OC)c2)cc1OC 8430410 FLRBCLCBWUVXFU-DNOBIOAJSA-N 537.609 4.654 30 40 KJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(Br)cc1 9312965 DGPNYCBECXATES-WZLGSTDNSA-N 527.459 4.926 30 40 KJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@@H]3c2cc(Br)ccc2O)cc1OC 18197756 OLYNUTQNPJTGHY-MPBGBICISA-N 512.360 4.559 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1 20231665 BUIOOBOVPDXBDQ-QHCPKHFHSA-N 513.432 4.934 30 40 KJEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(CC)CC)cc1OCC 101310443 JZZKISBBASODSU-DFXXOVSGSA-N 550.652 4.575 30 40 KJEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCc1ccc(I)cc1 103857339 OFNNVBAYFGVTHP-UHFFFAOYSA-N 611.299 4.960 30 40 KJEB C#CCOc1c(Br)cc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(C)cc1)C(C(=O)OCC)=C(C)N=2 408823909 GVXQYFVEGBQOQE-VZIOXZNFSA-N 630.358 4.644 30 40 KJEB 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(I)c1 408957388 SVGBMYOPUTWNJK-DUEWUTTHSA-N 823.435 4.851 30 40 KJEB C#CCn1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21 408989354 UCOZNUWHXNTWKH-PLNPHXOGSA-N 603.700 4.541 30 40 KJEB COC(=O)[C@@H](C)Oc1c(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Br 409284140 SPTBHHIPGJOPKG-SNVBAGLBSA-N 602.077 4.815 30 40 KJEB COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1Br 409292804 VSQPMVGKXQWGDM-CYBMUJFWSA-N 551.235 4.867 30 40 KJEB COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1Cl 409296868 JLGNPAOQKVFNPH-CYBMUJFWSA-N 520.811 4.932 30 40 KJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)Nc1ccc(F)cc1 409307643 VTYVLNMZVLZLCK-UHFFFAOYSA-N 539.361 4.515 30 40 KJEB C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@@H](CC(C)C)NC(=O)c1ccccc1Cl 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KJEB C=CCOc1ccc(Br)c([C@@H]2Nc3ccc(I)cc3C(=O)N2NC(=O)c2ccncc2)c1 101534272 BFXCLMUFQNYZTG-OAQYLSRUSA-N 605.230 4.925 30 40 KJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(SCc4ccc(F)cc4)s3)[C@@H]2c2ccncc2)o1 102866986 PBQXGRKUSKOBPP-LFVOPCPISA-N 508.556 4.892 30 40 KJEB C[C@@H]1O[C@@H](O[C@H]2CC[C@H](O[C@@](C)(CC(=O)O)Cc3ccc4c(c3O)C(=O)c3ccc([C@H]5C[C@@H](O)[C@H](O[C@@H]6CC[C@@H](O[C@H]7C=CC(=O)[C@H](C)O7)[C@@H](C)O6)[C@@H](C)O5)c(O)c3C4=O)O[C@H]2C)C=CC1=O 169621145 NIXHEPPGVVKFMQ-JGKBENRTSA-N 934.985 4.822 30 40 KJEB in-vitro CC(C)c1ccccc1N1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 226813064 UQVXEUOFNCCMLY-ZORSJYIISA-N 557.738 4.547 30 40 KJEB C=CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(O)c(OC)c1)C(C(=O)Nc1ccccc1)=C(C)N=2 408809729 IRDHWFLAQWGXSX-YNMQQHPQSA-N 632.536 4.915 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(O)c(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OCC 408820290 WOTQHRHVZDRTRW-USDTVRPUSA-N 630.122 4.652 30 40 KJEB C#CCOc1c(I)cc(I)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1OC(C)C)C(C(=O)OCC)=C(C)N=2 408935535 FVUAUANKHAUOPV-PNZYDNNZSA-N 768.411 4.807 30 40 KJEB C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(Cl)cc1)C(C(=O)OCC)=C(c1ccccc1)N=2 408981495 IAOINPIOMBCSOE-YMWOEAMWSA-N 555.055 4.601 30 40 KJEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Br)c1OCC(=O)O 409070593 CMKLSDVALQLWJY-LIMNOBDPSA-N 506.231 4.684 30 40 KJEB C#CCOc1c(Br)cc(C[C@H]2S/C(=N/c3ccc(OC)cc3)N(C)C2=O)cc1OCC 409142602 BAKYOPHLRHQATG-XMVGPFMNSA-N 503.418 4.672 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OC)c(I)c1 409296202 SKHOPAGULSQXJY-UHFFFAOYSA-N 638.041 4.821 30 40 KJEB COC(=O)[C@@H](C)Oc1c(Br)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531091961 GVCVUBCZUNIYDW-KKVYMNCZSA-N 610.259 4.950 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(OCC(=O)OC)c(OCC)c1 1531226786 BMVJPOSNTDMEIE-RPPGKUMJSA-N 628.261 4.549 30 40 KJEB COCCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)OC)c(Br)c2)S/C1=N\c1ccccc1 8400527 PYJSORZHJSPMLI-FUFLFDLESA-N 539.835 4.905 30 40 KJEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 9305054 NNTYQCZRTMCXHG-QFIPXVFZSA-N 522.700 4.968 30 40 KJEB COc1ccc(/N=C2\S/C(=C\c3ccc(OCC(N)=O)cc3)C(=O)N2CCc2c[nH]c3ccccc23)cc1 97960104 BMHCTRKOLWHFJX-SHKHLXLWSA-N 526.618 4.887 30 40 KJEB Cc1c(NS(=O)(=O)c2ccc(Cl)c(N/N=C3/SC(=N)N=C3c3ccccc3)c2)c(=O)n(-c2ccccc2)n1C 97982650 KGLFILDFUMQCJX-DDQAXIPHSA-N 580.095 4.835 30 40 KJEB COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(CCc3ccc(F)cc3)/C(=N/c3ccccc3F)S2)cc1 100161551 HMINHYGSFAODIB-RNMHXKJMSA-N 523.561 4.954 30 40 KJEB COC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccs1 100171967 BUDLOSMADGGPHA-QFZRFWILSA-N 562.619 4.643 30 40 KJEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 101294047 PDVQHDQDELCWIA-CZNAVJSXSA-N 501.583 4.747 30 40 KJEB Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CC/N=C(/c1ccc(F)cc1)C1C(=O)N(C)C(=O)N(C)C1=O 101381431 ZNQLKONLXSOALN-MDVFONAFSA-N 540.595 4.893 30 40 KJEB CCOC(=O)C1=C(C(=O)c2ccc(OC)cc2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)c2ccc(OC)cc2)=C(C(=O)OCC)N1 104240997 CNSYNQFCNZPYHT-UHFFFAOYSA-N 614.607 4.699 30 40 KJEB CCCC[C@H](NC(=O)[C@H](C)NC(=O)CON=C1C=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 253533769 QUDYJUDXMKCRBJ-WOTNZIIWSA-N 571.759 4.791 30 40 KJEB biogenic CCOc1c(I)cc(/C=C2\SC(=Nc3ccc(OC)cc3)NC2=O)cc1OC 408760623 BXJYUDSBOMXGCU-BOPFTXTBSA-N 510.353 4.599 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 408914486 OANGCJFNYYPUBM-AHQATDLNSA-N 721.573 4.850 30 40 KJEB CN1C(=O)/C(=C/c2cc(I)cc(I)c2O)S/C1=N/c1ccc(N2CCOCC2)cc1 408928348 AFUDJFRCYOAXQO-USFSGSQCSA-N 647.276 4.672 30 40 KJEB CCOc1c(I)cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3C)N(C)C2=O)cc1OC 408941629 WMVBAISBOYYSLK-DLIIZKKJSA-N 552.390 4.939 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(I)cc(I)c2OC)C1=O 409056645 SLQLSMWFYJEIIG-YBEGLDIGSA-N 661.255 4.766 30 40 KJEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(I)c1OCc1ccc([N+](=O)[O-])cc1 409106494 NQVNBDNULOMKLK-FOKLQQMPSA-N 549.281 4.536 30 40 KJEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)c(Cl)c3)C2=O)cc(OC)c1OC 409273813 LNDKEEMSWGRRKO-JAIQZWGSSA-N 502.976 4.769 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@H](C)C(=O)OCC)c(OC)c1 409306180 YSRYJBIETRLHLC-MRXNPFEDSA-N 560.445 4.731 30 40 KJEB COCn1[nH]c(Br)nc1=NCCNC(=O)C[C@@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(SC)cc1 1547138650 DSCKGCZECFSKOA-PDVHPOCTSA-N 765.083 4.596 30 40 KJEB S=C(NN=C1C(NNC(=S)NC23CC4CC(CC(C4)C2)C3)=Nc2ccccc21)NC12CC3CC(CC(C3)C1)C2 5048228 ANQCDOTXZMRGJF-UHFFFAOYSA-N 561.825 4.805 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCCC)c(C)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 9993818 KOGFHBUHIPHIRC-NDEPHWFRSA-N 534.653 4.649 30 40 KJEB COC(=O)c1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 19848833 IHNLWQHAPDVLCN-RLSLOFABSA-N 507.608 4.619 30 40 KJEB C=C[C@@]1(C)C[C@H](OC(=O)CSC(C)(C)CNC(=O)[C@@H](N)C(C)C)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@H](C)[C@H]1O 38143490 LLYYNOVSVPBRGV-NJDJHSKTSA-N 564.833 4.504 30 40 KJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1 94988283 BSOXQBJYDQLYJH-NIYFSFCBSA-N 501.583 4.664 30 40 KJEB CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC)[C@@H]3c2coc3ccccc3c2=O)cc1OC 97939735 VSEWNYGKPUCWCP-OLILMLBXSA-N 559.615 4.752 30 40 KJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1cc(OC)c(OC)c(OC)c1 97951643 DURUNEKZCBSKKP-MHZLTWQESA-N 547.604 4.825 30 40 KJEB C[C@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 97974568 ATALOFNDEOCMKK-NXXCRTJYSA-N 534.432 4.952 30 40 KJEB in-vitro C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1I 98045916 ACAGFMLYNHPTCH-AYTQJLEDSA-N 676.532 4.561 30 40 KJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(=O)OC)cc2)cc1Cl 102507126 IBVYLSMGBDWCFG-ZHHPLPSFSA-N 506.942 4.542 30 40 KJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)c(C)c2)[C@@H]1c1cccc(OC)c1OC 102877780 XGZPQTFVERAEFB-IUKMQXEJSA-N 510.631 4.563 30 40 KJEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc(OC)c1OCC 111495006 BEXGSQBQVDWKNM-IAOUMNOZSA-N 576.715 4.721 30 40 KJEB COC(=O)c1cccc(NS(=O)(=O)c2cccc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)c2)c1 226794904 JEHNVEGYUJNGDV-OAHLLOKOSA-N 509.609 4.584 30 40 KJEB CCN1C(=O)/C(=C\c2cc(I)c(OCC(=O)OC)c(OC)c2)S/C1=N/c1ccc(F)cc1 409221672 UQAFHKGDBVRCFX-MJCMWSLQSA-N 570.380 4.615 30 40 KJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc(OCC)c1OCC 409275939 NDMANZLFVWVHFQ-LFVJCYFKSA-N 506.624 4.834 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OC 409287864 ACNRVUHJKVXJMS-GOSISDBHSA-N 507.587 4.674 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O[C@H](C)C(=O)OCC 409312946 OLQGQUXWBRQIHZ-OAHLLOKOSA-N 545.390 4.622 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cc(C(=O)O)cc(C(=O)O)c2)c1C 409330829 BPQXWSBNXZVMHQ-UHFFFAOYSA-N 551.397 4.798 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409362300 UTTCSBIPHSWTNA-DEOSSOPVSA-N 535.670 4.887 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(=O)O)c(OCC)c1 1531304746 YJRBVIVZXVVJAB-OPEKNORGSA-N 567.234 4.618 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCc2ccc(O)c(O)c2)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C 1547138405 KWSIBCDGVBAUCZ-BEWNLLIZSA-N 666.079 4.765 30 40 KJEB biogenic CCOC(=O)[C@H](Cc1ccc(/N=C/c2cc(Br)ccc2O)cc1)N1C(=O)c2ccccc2C1=O 825168 JRXHFARYLAYVTG-SQEMJAKJSA-N 521.367 4.676 30 40 KJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(OC)c(OC)c3)[C@@H]2c2cccc(OC)c2)cc1 1413314 KSWAAEVBQOUIJY-AREMUKBSSA-N 503.551 4.542 30 40 KJEB CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc(Br)c1O 9968645 VOJBLYMMHSKJRG-DRAMBROLSA-N 501.377 4.784 30 40 KJEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3ccc(O)cc3)cc2)c1 13571184 ZTJBGXSTHMEBQB-HHHXNRCGSA-N 500.595 4.810 30 40 KJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1cccc(Br)c1 20134213 KQGRZFXMVGSFML-IBGZPJMESA-N 506.466 4.833 30 40 KJEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccc(C(C)(C)C)cc3)oc12 20219833 VTJDXCUPPCCQTG-RUZDIDTESA-N 518.610 4.649 30 40 KJEB CC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)c2C#N)C1 22861037 RUIYYEYXVRWIEN-HNNXBMFYSA-N 527.672 4.642 30 40 KJEB COc1ccccc1N1CCN(CC(=O)[C@@H](C#N)c2nc(-c3ccc(Br)cc3)cs2)CC1 35569261 FTKDHRMKUASTEP-LJQANCHMSA-N 511.445 4.580 30 40 KJEB C[n+]1c(-c2ccc(/C=N/Nc3ccnc(N/N=C/c4ccc(-c5cn6ccccc6[n+]5C)cc4)n3)cc2)cn2ccccc21 73310526 BENLPZDVYYNNSX-HLVKTBDNSA-N 578.684 4.857 30 40 KJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccc(Br)c3)ccc2O1 95346152 ZNHFPFSHGUGQBQ-WAIKUNEKSA-N 522.399 4.638 30 40 KJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCCOc3ccccc3C)cc2)cc1 98047212 YVHICNILRDASBF-LJAQVGFWSA-N 544.648 4.991 30 40 KJEB Cc1ccc(S(=O)(=O)Oc2ccc(Br)cc2/C=N/Nc2cc(N(C)C)nc(C(C)C)n2)cc1 100271676 YPJHNQWOCHHRSH-AFUMVMLFSA-N 532.464 4.951 30 40 KJEB O=C1C(=O)N(CCc2ccccc2)[C@@H](c2cccc(Br)c2)/C1=C(\O)c1ccc2c(c1)OCCO2 101101253 KMPBDTZDCRSTHZ-NXLSWJSLSA-N 520.379 4.885 30 40 KJEB COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(N3CCC(Cc4ccccc4)CC3)cc2)cc1 101299479 FKPFGOFJOZXSOD-PRTLBCTASA-N 589.783 4.998 30 40 KJEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)ccc1OCCC(C)C 102674936 AWARZVGHNKDYIE-FGEDTZIGSA-N 536.669 4.817 30 40 KJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(C(=O)OC)cc1 102714576 KLDVKJOCHZGZDK-UUALVTFQSA-N 529.589 4.819 30 40 KJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1cccc([N+](=O)[O-])c1 102862234 NDBOJYVDVKODDQ-IUKMQXEJSA-N 509.603 4.702 30 40 KJEB CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC 102873378 PNWHCNSQOLRIII-QOISPNJLSA-N 578.706 4.732 30 40 KJEB O=[N+]([O-])c1cccc(/C=N\n2cnnc2S[C@@H](CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)c1 102935939 GMXGBOHEHIOPQE-DHNPSKQRSA-N 543.030 4.534 30 40 KJEB N#Cc1c(N)nc(S[C@@H]2CC(=O)N(c3ccc(-c4nc5ccccc5o4)cc3)C2=O)c(C#N)c1C1CC1 113562203 QHKRSLXCSLRDGI-OAQYLSRUSA-N 506.547 4.517 30 40 KJEB O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3[C@@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1 229799980 UNYRSYNWGCAYEB-RSYZFUPGSA-N 598.409 4.735 30 40 KJEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Br)c1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 408762325 KAQMPHVJKZMQQC-FSJBWODESA-N 610.355 4.786 30 40 KJEB C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1ccccc1)C(C(=O)OCC)=C(c1ccccc1)N=2 408818772 QOANXDRCIAVYMP-YMWOEAMWSA-N 599.506 4.710 30 40 KJEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cc(Br)cc1OC 408835449 WZZUYRXBKSTLQI-GJFKPFFXSA-N 613.530 4.533 30 40 KJEB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cc(I)c(OCc2ccc([N+](=O)[O-])cc2)c(I)c1 408868605 AJMYVCNSAXPLHX-LBRFZNPVSA-N 669.213 4.524 30 40 KJEB CN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)S/C1=N/c1ccc(N2CCOCC2)cc1 408929227 RYWMLDONRRXXRP-ZDJLDGDNSA-N 546.624 4.914 30 40 KJEB O=C(Cn1cc(/C=C2\SC(=Nc3ccccc3)N(Cc3cccnc3)C2=O)c2ccccc21)N1CCOCC1 408961838 OLJQIEXPXDBPSB-XYSSONSLSA-N 537.645 4.699 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4sc5c(c4C#N)CCCC5)c3C)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409034600 OGYFSPHAVLDWBC-FLGOMVIPSA-N 714.866 4.968 30 40 KJEB 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 409049385 QOWFQPKUGGDAJP-MFCBUNOESA-N 657.583 4.930 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])c1 409306855 QYHQPPZEJGMOBL-UHFFFAOYSA-N 538.314 4.745 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@@H](C)C(=O)OCC)c([N+](=O)[O-])c1 409321472 GNBOKLPTHFYJCQ-ZDUSSCGKSA-N 565.808 4.886 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)OC(C)C)c1 409325781 AYYUURVASDCRBE-INIZCTEOSA-N 500.393 4.885 30 40 KJEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCc1ccc(Cl)cc1 409357203 PIPBVQLRHXCRJA-UHFFFAOYSA-N 514.763 4.988 30 40 KJEB C[C@H](OC(C)(C)C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1N=NC2=CC=CC(=O)[C@H]21 644163765 CJVWTSLEDHBWRL-ZCXSQJBPSA-N 530.581 4.630 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(OC)cc1OC 678679 MQDOYCRTSRDRGQ-XRHLQHRESA-N 507.583 4.646 30 40 KJEB O=C1C(Nc2ccc(OS(=O)(=O)c3ccccc3)cc2)=C(n2nnc3ccccc32)C(=O)c2ccccc21 2349456 OMAKQDMFVAPGBJ-UHFFFAOYSA-N 522.542 4.559 30 40 KJEB COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2cc(OC)c(OC)cc2OC)c1 9053418 BIDWLWSAIFIPAE-QWXGXRTQSA-N 506.555 4.984 30 40 KJEB COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc(OC)c1OC 9354118 HDXMEFUHWSKPFD-XRHLQHRESA-N 529.589 4.857 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCc5ccccc5)cc4)c(=O)n32)cc1 100224285 KIZHUYGYPZHWQW-ZJZHBOIVSA-N 566.679 4.942 30 40 KJEB CCN1C(=O)/C(=C/c2ccc(OC)c(OCc3ccccc3)c2)S/C1=N/S(=O)(=O)c1ccccc1 100973484 WACGHUSNBMFBIM-LTUYXDACSA-N 508.621 4.955 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(OC)cc2OC)nc1C 102862987 FBLIBZBFAUVKBN-MOBKVPTQSA-N 552.605 4.589 30 40 KJEB CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1 102885875 YHDCKGDQFYSORQ-ZHHPLPSFSA-N 564.616 4.815 30 40 KJEB O=C1Nc2ccccc2/C1=N\c1ccc(S(=O)(=O)c2ccc(/N=C/c3cc([N+](=O)[O-])ccc3O)cc2)cc1 104808965 AQRXQGSLFLWBSY-LQKURTRISA-N 526.530 4.957 30 40 KJEB CCCCOc1cccc(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 226847976 YNISCSNKDQPZSB-ZNAMGTEESA-N 587.764 4.603 30 40 KJEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)NCC5CCC(C(=O)O)CC5)CC[C@@]43C)[C@@H]1CC[C@H]2O 252679522 NQULEZXQTWSSRY-JAWBYCRRSA-N 500.680 4.690 30 40 KJEB biogenic COc1cc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCCC3)[nH]2)ccc1OC(=O)c1ccccc1I 408724825 BHBNEGKBXDGOAW-UXHLAJHPSA-N 635.466 4.916 30 40 KJEB NS(=O)(=O)c1ccc(/N=C/c2ccc(CN(Cc3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)o2)cc1 408822801 MFVRXCOQJURXGT-LQKURTRISA-N 544.054 4.722 30 40 KJEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cc(Br)cc1OC 408835454 WZZUYRXBKSTLQI-LWUPDDLQSA-N 613.530 4.533 30 40 KJEB COc1cc(/C=C2/C(=O)ON=C2C)cc(I)c1OCc1ccc(Br)cc1 408941204 OXDRMBBJGMAHTQ-VIZOYTHASA-N 528.140 4.957 30 40 KJEB C#CCOc1c(Br)cc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=S)N2CC(=O)OC)cc1OCC 409060869 WUDUNHHDBYKGAS-UNOMPAQXSA-N 563.857 4.661 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(OC)c1OS(=O)(=O)c1ccc(Cl)cc1 409067146 PHYONXYBGKPNSM-HYARGMPZSA-N 570.982 4.650 30 40 KJEB CCN1C(=O)/C(=C\c2cc(OC)c(OCC(=O)OC)cc2Br)S/C1=N/c1ccc(OC)cc1 409237297 HUIBTCJJICMQTF-VFOYPBJLSA-N 535.416 4.642 30 40 KJEB COc1cc(Br)cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1OCC(N)=O 409282250 GLENWDLHHUSLNV-UHFFFAOYSA-N 575.341 4.600 30 40 KJEB CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OCC 409285399 WOSCHZAMGXVTJK-INIZCTEOSA-N 530.419 4.894 30 40 KJEB COC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409289568 HBNIWOWGDOGANE-INIZCTEOSA-N 542.504 4.549 30 40 KJEB COc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OCC(=O)Nc1ccccc1C 409295211 NQYIPFJQFCKMLV-UHFFFAOYSA-N 535.398 4.684 30 40 KJEB N#Cc1ccccc1COc1ccccc1/C=C1\SC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O 409377099 DJUNUDRLMBNQRA-YSMPRRRNSA-N 509.587 4.758 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)OC)cc1Br 1531347806 ZKMMULVUQODVPN-RPPGKUMJSA-N 581.261 4.707 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc1OCC 27529814 SULXPUBALBYEGA-PSLXWICFSA-N 521.595 4.750 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C 33737222 SCCNBOOEYFVWKW-XMMPIXPASA-N 507.660 4.947 30 40 KJEB Cc1cccc(-n2c(SCC(=O)Nc3cccc(S(=O)(=O)/N=C4\CCCCCN4)c3)nc3ccccc3c2=O)c1C 38145500 FGVAVJUHVSHPAV-UHFFFAOYSA-N 589.743 4.984 30 40 KJEB COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)c(OC)c1 59091456 YJQCOGNWXHAGES-HHHXNRCGSA-N 557.559 4.923 30 40 KJEB O=C(C[C@@H]1S/C(=N/c2ccc(OC(F)F)cc2)N(CCN2CCOCC2)C1=O)Nc1ccc2ccccc2c1 97982029 XNVOVDVUOTUTES-NQZYNZSJSA-N 554.619 4.734 30 40 KJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@@H]2c2ccc(Br)cc2)cc1OC 100608893 IMFBVKVBVWDPJO-JOCHJYFZSA-N 532.387 4.690 30 40 KJEB O=[N+]([O-])C(=C\Nc1ccc(I)cc1)/C=N/c1ccc(I)cc1 100698643 SMQNVFAGUHXWPC-SUQUQSPJSA-N 519.080 4.828 30 40 KJEB Cc1ccccc1NS(=O)(=O)c1ccc2c(c1)C(=NN)c1cc(S(=O)(=O)Nc3ccccc3C)ccc1-2 102415283 ZWMUZDPLKBFCPJ-UHFFFAOYSA-N 532.647 4.597 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(SC)cc1 103904056 XTZVRMZRBHKMOB-UAMLYEQYSA-N 611.745 4.979 30 40 KJEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C2=C(N=3)c3ccccc3CC2)cc1OC 104657258 FQEQSHLEAUWBDV-XGLKJEJJSA-N 536.653 4.901 30 40 KJEB COc1cc(/C=C2/SC(=Nc3ccccc3)NC2=O)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1 409063243 JICMHJZZVDLMJL-LPYMAVHISA-N 504.524 4.513 30 40 KJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)ccc1OCc1cccc(F)c1 409129180 FQUPULQHBBLQSG-FQEVSTJZSA-N 502.336 4.631 30 40 KJEB Cc1ccccc1NC(=O)COc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 409281456 MLKOVNDNIKOIQW-UHFFFAOYSA-N 550.369 4.584 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OC)c(OC)c1 1531186234 HVEKEELRFPALLH-FOKLQQMPSA-N 509.198 4.773 30 40 KJEB C=CCn1c(SCC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)nc2sc(CC)cc2c1=O 2663131 UURPWXCBCCCXOM-UHFFFAOYSA-N 513.626 4.969 30 40 KJEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2c(CC)cccc2CC)c1 15978525 ORVKNUMWPHLVED-UHFFFAOYSA-N 506.624 4.988 30 40 KJEB C=CCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 20149611 OEVNIGAPTOCQEH-RUZDIDTESA-N 503.606 4.878 30 40 KJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2O)[C@@H]1c1ccc(F)cc1 20309251 NXBRZXNMJNABLX-NRFANRHFSA-N 505.384 4.604 30 40 KJEB O=C(C[C@H]1S/C(=N/S(=O)(=O)c2ccccc2)N(C2CCCCC2)C1=O)Nc1ccc(Cl)cc1 33422628 OQNYXONWLONXMF-UAPGPWSHSA-N 506.049 4.690 30 40 KJEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(O)cc3)sc2c1 53319192 DQMXGBRRXBUNGY-DEOSSOPVSA-N 530.558 4.955 30 40 KJEB CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C(=O)OC)cc3)CC(=O)N2CCc2ccc(OC)cc2)cc1 97957788 QHWUZQLOAYKPEG-GUNNUQNISA-N 589.670 4.862 30 40 KJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(C)C)cc1OCC 102859235 ATVUHJCKLMXEPI-JLPDLQRYSA-N 522.642 4.571 30 40 KJEB CCOC(=O)/C(=N\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1nn2c(nc(=O)c3ccccc32)s1 102938581 CYYYUZSNYKKOIZ-BVMLUPFRSA-N 557.432 4.556 30 40 KJEB O=C1Nc2ccc(Br)cc2/C1=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1 102984349 VHBYNWOLJJNVLK-UHFFFAOYSA-N 550.778 4.580 30 40 KJEB C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cc(Br)ccc1Br 408596671 UFDROSZCTRJJHH-UHFFFAOYSA-N 579.318 4.958 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccccc1OCc1cccc2ccccc12 408945060 HFAKZFCOQCJBSO-BYVFGRFUSA-N 624.694 4.939 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(OCc2ccc(F)cc2)c(OC)c1 408957705 UDUOPXOTJXKUCC-PZTKYJRTSA-N 748.546 4.538 30 40 KJEB O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1cc(I)c(O)c(I)c1 409144113 JNIJNUBTBAUHBQ-SWAOCSHASA-N 646.222 4.828 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409357967 SIRZRYVLSSDHIY-IBGZPJMESA-N 521.643 4.560 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409365064 XBLUAONSLRPUGY-NRFANRHFSA-N 529.022 4.884 30 40 KJEB COc1cc(/C=C2\N=C(c3cc(I)ccc3Cl)SC2=O)cc(OC)c1OC(C)=O 3666710 HEOYJEQGKBDJEJ-UUASQNMZSA-N 543.766 4.948 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(CC)cc1 8416313 GJQREVVHBVTETC-MVNQZMKCSA-N 517.622 4.972 30 40 KJEB CC(C)Oc1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCN(C)C)cc1 8921132 YKLZZARUHARGLW-HOGKFDNTSA-N 501.421 4.610 30 40 KJEB COc1cccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1OC 34888309 DRTWVYAWCLDIPI-FUMQJTLXSA-N 509.624 4.849 30 40 KJEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 35164925 XYMWVPLEMLVPNI-AREMUKBSSA-N 510.546 4.784 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc([N+](=O)[O-])cc4)[C@H]3c3ccc(OC)c(OC)c3)c2c1 59091454 KXXRAKGPFGTXFS-HHHXNRCGSA-N 557.559 4.923 30 40 KJEB C=C(C)COc1ccccc1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21 96222602 HIWYOVVDFOINAW-INIZCTEOSA-N 502.475 4.678 30 40 KJEB biogenic COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 100172515 GKHKXBRMWLJKRV-WNFIAYLZSA-N 563.632 4.614 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(OC)cc2)nc1C 101278071 POQKNWZGKOKFOJ-NMSSPVSYSA-N 546.601 4.753 30 40 KJEB C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](Cc5c[nH]c6cc(O)ccc56)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 257173095 CLJHTAZTBIYJPD-DJSQRWFNSA-N 587.717 4.685 30 40 KJEB COc1ccc(N=C2S/C(=C\c3ccc(N4CCOCC4)cc3OC)C(=O)N2Cc2ccco2)cc1 409232688 BHPUNBKMUPTRMK-IXQMQDOZSA-N 505.596 4.938 30 40 KJEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)c1O[C@@H](C)C(=O)O 409299463 ZVIPBUKBXIDIHS-HNNXBMFYSA-N 528.403 4.949 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(=O)OC(C)C)c2ccccc12 409313753 IVJUNJVQRKSLPP-UHFFFAOYSA-N 509.404 4.900 30 40 KJEB C=CCc1cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)OCC 409324425 SLYDMEVEDBZXIX-UHFFFAOYSA-N 542.430 4.673 30 40 KJEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(OCc2ccccc2)cc1)c1ccc(Cl)cc1 8440899 LMXGQPLMFWHRSQ-HHHXNRCGSA-N 533.024 4.830 30 40 KJEB COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1 8694729 KQLRVPZBINWVJQ-NRFANRHFSA-N 502.361 4.681 30 40 KJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1OC 9070133 BRUOFYAMBASKSO-CZNAVJSXSA-N 510.631 4.646 30 40 KJEB 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)NCCc1ccc(O)c(O)c1 79221565 WGHFGHYPJUVVDL-CSVFZCIWSA-N 694.866 4.589 30 40 KJEB biogenic C#CCOc1c(Br)cc(/C=C2/SC(=S)N(c3ccc4c(c3)OCO4)C2=O)cc1OCC 100357946 HNMPTMKVZXWZOZ-VXLYETTFSA-N 518.410 4.994 30 40 KJEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Br)cc2)ccc1OCC(C)C 102175195 XYCJPOSPXOOOOA-CZNAVJSXSA-N 571.512 4.936 30 40 KJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(O)c(OC)c2)cc1C 102517017 MNNSTQIAJNKKBZ-CZNAVJSXSA-N 510.631 4.652 30 40 KJEB COc1cc(-c2cc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)c3ccccc3n2)cc(OC)c1OC 103101738 PMDQKLUMFUQGRU-UHFFFAOYSA-N 542.504 4.503 30 40 KJEB C=C(O[C@H]1C(C)=C2[C@@H]([C@@H]1OC(=O)CCCCCCC)[C@](C)(OC(C)=O)C[C@@H](OC(=O)CCC)[C@]1(O)[C@@H]2OC(=O)[C@]1(C)O)/C(C)=C\C 103918182 WILGDJPLXKHUEY-JLSULISXSA-N 648.790 4.915 30 40 KJEB O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3[C@@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 229684466 DQQVYCFENVLXHV-RSYZFUPGSA-N 526.951 4.857 30 40 KJEB C#CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@@H](c1cccs1)C(C(=O)OCC)=C(c1ccccc1)N=2 408907233 AFNXUONKFNKUDP-FGSNJIQSSA-N 561.084 4.663 30 40 KJEB 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(I)c1 408945517 HROJZEDWCMKHIC-DHLXDNGTSA-N 851.436 4.867 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1c(OCc2ccc([N+](=O)[O-])cc2)ccc2ccccc12 408959185 YQTIFNVVOHKLHD-QAEUJPCCSA-N 669.691 4.848 30 40 KJEB Cc1ccc(N=C2NC(=O)/C(=C\c3cc(I)cc(I)c3O)S2)cc1 408963572 CHCFZQFCBBBSEP-VGOFMYFVSA-N 562.170 4.801 30 40 KJEB 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-] 409029890 CUZYTHJHMHTEBE-KEQCBNTKSA-N 672.554 4.830 30 40 KJEB C=CCOc1c(Br)cc(Br)cc1/C=c1/sc2n(c1=O)[C@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2 409032311 CLWQCJCCQPXRIO-WVWKGNOCSA-N 618.347 4.888 30 40 KJEB C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)ccc1OCC 409032447 IZJGPSZIDSCVMX-USDTVRPUSA-N 576.715 4.721 30 40 KJEB O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1cc(Br)c(O)c(Br)c1O 409077012 CKAVDMCHGKEFKG-CBTDLIBYSA-N 568.221 4.849 30 40 KJEB C=CCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1OC 409246796 DQBKDHGZQVCHHU-ZDLGFXPLSA-N 568.364 4.679 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)cc1OC 409271064 IQKUEHQECCBEAB-NDENLUEZSA-N 529.412 4.762 30 40 KJEB CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC#N 409277873 DAWITJCYXADEPL-UHFFFAOYSA-N 528.363 4.548 30 40 KJEB O=C(COc1c(Br)cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1[N+](=O)[O-])N1CCOCC1 409295261 QJFCKNNPCDJTGQ-UHFFFAOYSA-N 660.403 4.873 30 40 KJEB C=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OCC)c1O[C@@H](C)C(=O)O 409304102 IZEKITGJQDNPEA-HNNXBMFYSA-N 528.403 4.583 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)OC 409315236 URRDVTFMKPYLER-GFCCVEGCSA-N 551.781 4.668 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCC)c2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409348061 QCOQOHCSRCQDEK-DEOSSOPVSA-N 535.670 4.807 30 40 KJEB COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)c(Br)cc1OCc1ccccc1C#N 409387470 QRQSHIXMTXZBED-FMCGGJTJSA-N 570.465 4.957 30 40 KJEB C[C@@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)N(c1ccccc1)c1ccc(C#N)c(C(F)(F)F)c1 1772490895 KTNIOIDKAXPRQQ-HSZRJFAPSA-N 506.477 4.606 30 40 KJEB CCN(CC)c1ccc(/C=c2/sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc24)C(C(C)=O)=C(C)N=3)c(OC)c1 2186202 QHQARHJIBIHAKE-CCLVUABDSA-N 555.700 4.841 30 40 KJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(C(C)(C)C)cc1 9046726 YFFCFAQYJQRHRE-KQAPWQHSSA-N 523.674 4.869 30 40 KJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccc(OC)c3)C2)[C@H]1c1coc2ccc(C)cc2c1=O 9553984 RLTLVEPBOCPTCH-MMTVBGGISA-N 529.589 4.661 30 40 KJEB COC(=O)[C@@H](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)c1ccccc1 70698841 HSDUZLDYSMQAPM-AQJLTMBMSA-N 508.659 4.713 30 40 KJEB biogenic C[C@H]1C[C@@H](OC[C@H](S)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)CC(C)(C)C1 95532717 ZPMAWOUOEWBKPI-QPTUXGOLSA-N 523.743 4.583 30 40 KJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cc(Br)c(O)c(OC)c1 97967115 NCUAZWGHHQXGPV-UPCLLVRISA-N 573.484 4.797 30 40 KJEB C=C1[C@@H](C(=O)Nc2ccc(I)cc2C)[C@H]1C(=O)Nc1ccc(I)cc1C 97976816 ASTHARAQHUALFN-HDICACEKSA-N 572.184 4.892 30 40 KJEB CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@@H](C(=O)OCC)CC2)[C@H]1c1ccc(F)cc1 100159899 PRNNFMKYIKMMKJ-PZJWPPBQSA-N 546.517 4.978 30 40 KJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)c(OCC)c2)cc1C 102536966 WZNOOZZLQCNBOH-CZNAVJSXSA-N 510.631 4.652 30 40 KJEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 102717004 PXUNGYQEEWZUQI-WGGXKBPPSA-N 526.633 4.636 30 40 KJEB CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)ccc1OCCC(C)C 102931482 DEEOTAZKKKRPKC-OHIHJGSSSA-N 592.733 4.978 30 40 KJEB N#Cc1ccc(OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@]2(O)C(F)(F)C(F)(F)C(F)(F)F)cc1 408563455 MFHDZCRSNKMXMH-GOSISDBHSA-N 523.792 4.749 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1 408851152 JAEPEIMHAFCGBN-PCJRJIAFSA-N 551.668 4.837 30 40 KJEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C 408972314 AJKCMXYDDKMEME-MCLRBIOVSA-N 594.653 4.580 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OCC 408981661 IMRKMNQJCJICIP-PLNPHXOGSA-N 626.731 4.916 30 40 KJEB COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCc4ccccc4C#N)c(OC)c3)C2=O)cc1 409162257 ZBHRWVUADCGKRA-QFEZKATASA-N 529.574 4.829 30 40 KJEB CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)ccc1OCc1ccccc1C#N 409221569 SCKHJYNIARDLCT-MFKUBSTISA-N 524.577 4.630 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@H](C)C(=O)O)c(Cl)c1 409289898 PPVNHEHKXIHORS-SNVBAGLBSA-N 513.175 4.762 30 40 KJEB C#CCOc1ccc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc1I 409309649 KLASZDCQFPSEJK-UHFFFAOYSA-N 550.194 4.610 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OC(C)=O 409322171 JCKJHZFKJRSRDR-UHFFFAOYSA-N 507.182 4.682 30 40 KJEB N#Cc1ccccc1COc1c(Br)cc(Cl)cc1C=Nn1c(O)nc2ccccc2c1=O 409362146 SJNYYAFNIWYWHM-UHFFFAOYSA-N 509.747 4.851 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(O[C@H](C)C(=O)OC)c(OCC)c1 1531304689 QXOLXYFZENYSQA-HWDKICEFSA-N 642.288 4.937 30 40 KJEB COC(=O)[C@H](C)Oc1cc(Br)c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 1531382977 UDQPRIMELVHOBX-SSVJFZKPSA-N 536.382 4.657 30 40 KJEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCc1[nH]c(C(=O)OCC)c(C)c1C(=O)OCC 12661207 SLRLXRCQEUVDPS-UHFFFAOYSA-N 512.632 4.888 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc([N+](=O)[O-])cc4)[C@H]3c3ccc(O)c(OC)c3)c2c1 59091462 IIPCWURBZPZTAD-AREMUKBSSA-N 543.532 4.620 30 40 KJEB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C(c5ccccc5)c5ccccc5)CC4)[C@H]3[C@@H]3O[C@@]132 70673140 COFAEEGTGWXAFK-XWMGKOEESA-N 500.683 4.919 30 40 KJEB biogenic C=CCOc1ccccc1C(=O)[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3ccc(CC)cc32)[C@@]12C(=O)Nc1ccccc12 70700924 OFKFDNIGQZJZCY-STLAOJHMSA-N 533.628 4.828 30 40 KJEB biogenic COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2cc(Br)c(O)c(OC)c2)nc1C 97970583 RJXXYXCZPUEQDX-BIBXISHDSA-N 615.458 4.821 30 40 KJEB CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/c3c(-c4ccccc4)[nH]c4ccccc34)NC2=O)cc1 100879308 JJSKBBIPNLQVNV-ICSRMJQJSA-N 539.617 4.962 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(OC)cc2)nc1C 101278069 POQKNWZGKOKFOJ-PNHZJWGWSA-N 546.601 4.753 30 40 KJEB COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)cc(Br)c1O 102560947 VFDIVLNKVRBDIP-AYWGPLOBSA-N 552.377 4.556 30 40 KJEB COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 105669330 RSXYRQFBEMAUIX-RDRPBHBLSA-N 554.567 4.797 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C 408596113 OPASHJTZOFMHAF-XMMPIXPASA-N 551.669 4.507 30 40 KJEB CCc1nnc(S/C(=C\c2cc(I)c(OCc3ccccc3C#N)c(OC)c2)C(=O)O)o1 408631447 JEQHJJYEHPDQED-ZDLGFXPLSA-N 563.373 4.914 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@@H]1c1ccc(SC)cc1 408784061 SCTINNNDVHQSHB-YMWOEAMWSA-N 567.692 4.560 30 40 KJEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(CCC)N=3)cc1OCC 408925433 KWKMOTLIJNMFMX-ASZNLBCTSA-N 639.568 4.760 30 40 KJEB 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(OCC)c1 408948475 KIIRUGFEYDDYFE-RHJSPPDHSA-N 722.593 4.819 30 40 KJEB CNC(=S)N/N=C/c1cc(I)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 408970741 CWMBXSZDMGETGI-GZIVZEMBSA-N 524.211 4.613 30 40 KJEB CC(=O)Oc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Br)cc1[N+](=O)[O-] 409293093 WTNZSFMHDUIGCD-UHFFFAOYSA-N 552.179 4.761 30 40 KJEB C=CCc1cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@@H](C)C(=O)OC 409324904 WDIDNUOHLVIOHK-INIZCTEOSA-N 542.430 4.671 30 40 KJEB C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CCC3)nc2sc3c(c2c1=O)CC[C@H](C)C3 2679458 DQHJNZZQFDNYEY-ZDUSSCGKSA-N 529.709 4.836 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\C(=O)N(c3cccc(F)c3)C(=O)N=C2O)cc1Br 97960597 XMSMXNWSXIWYSX-AUWJEWJLSA-N 522.124 4.869 30 40 KJEB CCOC(=O)c1ccc(/N=C2/S[C@@H](C(=O)Nc3ccc(C(=O)OC)cc3)CC(=O)N2Cc2ccccc2)cc1 100143505 VDWHHOKAOFZQCX-IPNIWTSESA-N 545.617 4.810 30 40 KJEB COC(=O)C1=C(N)N(c2ccc(C(F)(F)F)cc2)C2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3ccccc3)C2)[C@@H]1c1cccnc1 100157572 CNLQEXKEXMONMB-NHTMILBNSA-N 577.559 4.847 30 40 KJEB CCCCCCCCOc1ccc(/C=c2/sc3nc([C@@H]4COc5ccccc5O4)nn3c2=O)cc1OC 100895818 LKWFOKIWNHASQO-IOCYEQIYSA-N 521.639 4.959 30 40 KJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl 102538103 LHFCTFNMPQWIQE-NPJIAGGLSA-N 513.034 4.616 30 40 KJEB COc1cc([C@@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCCn2ccnc2)ccc1O 102553999 IRUZXMBPBXMCLS-WGGXKBPPSA-N 553.615 4.997 30 40 KJEB COc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@@H]3[C@H]3C=C(C(=O)c4ccccc4)C=CN23)cc1Br 104000434 UJDJOVUPBPBPNA-ZDEZRRDYSA-N 601.428 4.975 30 40 KJEB COc1ccc(C(=O)/C=C/c2cc(I)c(O)c(I)c2)cc1 408669665 RTGMAAZFYYLVRY-FARCUNLSSA-N 506.077 4.506 30 40 KJEB O=C(O)COc1ccc(/C=C2/SC(=Nc3ccccc3Br)NC2=O)cc1Br 408749062 KULIPIKCJNZIOZ-OVCLIPMQSA-N 512.179 4.567 30 40 KJEB COc1cc(/C=C2/SC(=Nc3cccc(I)c3)NC2=O)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 408749722 SIUZBPJIUFJNBT-CIAFOILYSA-N 637.433 4.867 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)c(OCc2ccc(F)cc2)c([N+](=O)[O-])c1 408956412 RKSZVBVKHPQOCK-MOGAVHOMSA-N 716.517 4.596 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4sc(C)c(C)c4C#N)c3C)c(=O)n2[C@H]1c1ccc(OC)cc1 409056817 IZNMKOMIMWIQDX-XGLZOBASSA-N 586.739 4.764 30 40 KJEB C#CCOc1c(I)cc(/C=C2\SC(=S)N(n3c(C)ccc3C)C2=O)cc1I 409206663 ZSPQHBVZUXFJSV-YBEGLDIGSA-N 620.275 4.864 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)OC)c([N+](=O)[O-])c1 409314093 FCGZBIWNHXDTSL-GFCCVEGCSA-N 551.781 4.668 30 40 KJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCc1cccc(C)c1 409405627 OWXXKBLDDVPZEL-DHNNRRLOSA-N 556.400 4.718 30 40 KJEB Cc1ccccc1NC(=O)COc1c(Br)cc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409409916 XTYBFQRMRDXVDP-YKTUVVHCSA-N 542.817 4.569 30 40 KJEB COc1cc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)ccc1OCCOCCOc1cccc(C)c1 8492211 YEXWBFQAFTWSRK-AWSUPERCSA-N 560.699 4.914 30 40 KJEB O=C1C(Cl)=C(N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccccc4)c3)CC2)C(=O)c2ccccc21 9315703 NAWFHXNZTBPIRJ-UHFFFAOYSA-N 502.958 4.859 30 40 KJEB Cc1ccc(S(=O)(=O)/N=C2/S[C@@H](CC(=O)Nc3ccc(Cl)cc3)C(=O)N2c2ccccc2)cc1 12042563 BJZYWGUZJBBBPT-BPMVYWJCSA-N 514.028 4.871 30 40 KJEB 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(F)cc1 70692171 GQSYYJDKBKHBDE-MXCDKWNYSA-N 567.698 4.640 30 40 KJEB biogenic CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(CC)CC)cc1OC 98046559 OSDKKHMLQZKLTN-MUUNZHRXSA-N 552.668 4.956 30 40 KJEB COc1ccc(-c2csc(N3N=C(c4ccc([N+](=O)[O-])cc4)/C(=N/Nc4ccc(NC(C)=O)cc4)C3=O)n2)cc1 101444659 RXWMBCDARYCRQP-GDWJVWIDSA-N 555.576 4.904 30 40 KJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]n(-c4ccccc4)c(=O)c2[C@H]3c2ccc(OCC(=O)O)cc2)cc1OC 102051306 WQUAWQIFRJYHFK-MMTVBGGISA-N 567.598 4.604 30 40 KJEB COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)cc(Br)c1O 102548335 RHQIXUSJAMVBKZ-HPASZNQBSA-N 551.393 4.504 30 40 KJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(O)cc3)sc2c1 102584781 IZCCMLPLOAGQCG-GMBUILNLSA-N 514.559 4.960 30 40 KJEB CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC 102648105 LOXHDCRLGKEFRN-YELMDPSYSA-N 578.706 4.732 30 40 KJEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)ccc1OCc1ccccc1 102858338 BOALVHIJPXEHQI-ZCCBWQDPSA-N 598.696 4.742 30 40 KJEB COc1ccccc1N1C(=O)/C(=N\Nc2ccc(Br)cc2)C(=O)N(c2ccccc2C)C1=S 104142360 SVQYVKSOYSDNRD-MEFGMAGPSA-N 523.412 4.899 30 40 KJEB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)Cc2ccccc2)cc1C 226061168 OKVHWVYUPSQRQO-UHFFFAOYSA-N 503.624 4.779 30 40 KJEB CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@](C)(OC)C[C@@H](C)C(=O)C(C)=C[C@]1(C)O 299888835 ZHLSXNLCQSCHHR-UYLBVFESSA-N 673.844 4.537 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@H]1c1ccc(SC)cc1 408784059 SCTINNNDVHQSHB-LMKKRCETSA-N 567.692 4.560 30 40 KJEB COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Br)c1OCc1ccccc1F 408888277 YKDVQDUWMGBGFQ-DHRITJCHSA-N 507.381 4.797 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)C(=O)NC1=S 408902569 KEIFMILEFHORNU-OVCLIPMQSA-N 554.235 4.742 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC#N)c(Cl)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 409038161 UVPXNEPUZXDACY-PLQXQRLBSA-N 616.523 4.803 30 40 KJEB CCOc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc(I)c1OCC(=O)O 409239266 PBYAGRNQNUYCCH-MJCMWSLQSA-N 570.380 4.916 30 40 KJEB CCN1C(=O)/C(=C\c2cc(I)c(OCC(=O)O)c(I)c2)S/C1=N/c1ccc(OC)cc1 409245687 XNQFGUVYIDDBBR-FYSQBISVSA-N 664.259 4.992 30 40 KJEB COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OC(C)=O 409298486 OEPSKDIGYUNOGW-UHFFFAOYSA-N 526.427 4.807 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@@H](C)C(=O)OCC)c1 409317038 NPXKCFARRAIHQJ-INIZCTEOSA-N 500.393 4.714 30 40 KJEB CCNC(=S)N/N=C/c1cc(I)c(OCc2ccccc2Cl)c(OCC)c1 409373071 QOLKBSBFVDPJOW-FOKLQQMPSA-N 517.820 4.740 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(O[C@@H](C)C(=O)OC)c(OC)c1 1531269124 PKROLSHWURCEAE-ZKJHFGPLSA-N 642.288 4.937 30 40 KJEB CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(F)cc3)N(Cc3ccc4c(c3)OCO4)C2=O)cc1 1443258 GILUMKRTCVOUBA-UCSRTCPSSA-N 549.580 4.892 30 40 KJEB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(C#N)cc2)c(NC(=O)c2ccc(C#N)cc2)c1 5941354 MWAYBLRBVTYAPR-UHFFFAOYSA-N 551.584 4.744 30 40 KJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(OC)c(OC)c1 9463531 JRFLEBNDGNGLDL-MHZLTWQESA-N 517.578 4.816 30 40 KJEB C=CCn1c(SCC(=O)c2ccc3c(c2)N(C)C(=O)CO3)nc2scc(-c3ccccc3)c2c1=O 11903480 BTHKAEHWIKUILL-UHFFFAOYSA-N 503.605 4.641 30 40 KJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1OC 35147237 AOGOFQCIFTWSTO-FZTGKGDASA-N 514.534 4.833 30 40 KJEB O=C(Oc1cccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)c1)c1ccc([N+](=O)[O-])cc1 100518902 WFPVCIZGPOWUGB-UHFFFAOYSA-N 531.484 4.919 30 40 KJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(O)c(OCC)c1 101220589 OGAGRGOGVOQMSO-PBBNMVCDSA-N 551.636 4.749 30 40 KJEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl 101308940 CVSWIWXXQUDAHX-UXXJNNTFSA-N 584.547 4.731 30 40 KJEB 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)c(C)c1 101319407 ALXRYZSTWVMTRR-BMADRYERSA-N 600.807 4.579 30 40 KJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC 102874909 FHZVVOGVPXKZET-AHPONGEQSA-N 586.685 4.735 30 40 KJEB CC1(C)C[C@H]2C[C@@]1(C)CN2S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(N2CCCC2)c([N+](=O)[O-])c1 103763680 XSUDZWOMNPAEAT-SNMJDVBGSA-N 556.645 4.748 30 40 KJEB COc1ccc(N2C(=O)/C(=N/Nc3ccc(Br)cc3)C(=O)N(c3ccc(C)cc3)C2=S)cc1 104142352 PVZSVOHAJWGTMM-SZXQPVLSSA-N 523.412 4.899 30 40 KJEB CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(I)c1OCC 408899585 UYJYYPMLVXYVOW-UHFFFAOYSA-N 507.368 4.790 30 40 KJEB C/N=C1/S/C(=C/c2cc(I)cc(I)c2OCc2ccccc2C#N)C(=O)N1C 408929478 KAQDLGDKDPXBDG-JUJIDLIQSA-N 615.234 4.878 30 40 KJEB 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(OCC)c1 408942010 DFSFUAFEKJKGKG-KOMPRGEESA-N 742.580 4.856 30 40 KJEB 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(Br)c1 408956338 REMSUJCCMHKBCN-RILWXKFZSA-N 731.984 4.900 30 40 KJEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccc(C#N)cc4)c4ccccc34)c(=O)n2[C@H]1c1cc(OC)ccc1OC 409106257 MYHIYGNGPSXGMS-OUPPTFFXSA-N 645.785 4.995 30 40 KJEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc1OC 409159789 URHFMIWPQPIRGQ-WOJGMQOQSA-N 582.803 4.640 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(=O)Nc2ccccc2)c2ccccc12 409286060 XPMNAMSWGQWWCX-UHFFFAOYSA-N 514.383 4.943 30 40 KJEB C=CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1[C@H](C)NC(=O)c1ccccc1 409358666 NAIFJSRPDIEMRB-ZDUSSCGKSA-N 536.402 4.727 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(OC)c1OCC(=O)OC 1531265344 ZDSSNHCTZKPRTD-RPPGKUMJSA-N 536.810 4.598 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(=O)OC)c(OCC)c1 1531289454 KAVJWKVRELWYPF-RPPGKUMJSA-N 536.810 4.598 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@H]1c1sccc1C 4641175 AITRTEHROQZDSF-XANCMCCPSA-N 509.624 4.779 30 40 KJEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1OC 8383521 GABJXGDGHJEAGP-MHZLTWQESA-N 530.577 4.819 30 40 KJEB O=C(/C=C/c1ccc2c(c1)OCO2)C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21 8920986 LCPHEORUANSANF-KXZPLDGJSA-N 506.352 4.585 30 40 KJEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccc(C(C)(C)C)cc3)oc12 9280249 NILBENNINVOEAL-CJJGVWJISA-N 532.637 4.883 30 40 KJEB O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl 32634931 RJIAVUWMBWJCPT-JUPIIPBASA-N 502.967 4.593 30 40 KJEB COc1ccc(N2CCN(Cc3c(O)cc(C)c4c3O/C(=C\c3cccc(OC)c3OC)C4=O)CC2)cc1 41585710 DLCRSNPRNZYGMI-ONUIUJJFSA-N 516.594 4.665 30 40 KJEB CCCCCCC[C@]1(C)NC(=O)N(CC(=O)c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)C1=O 101661880 CEURBKDFGLFDLR-PMERELPUSA-N 533.673 4.746 30 40 KJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 102667264 RNBWMJSUMSEWHO-SBXHHDGASA-N 530.558 4.711 30 40 KJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 102711548 FKZUFWLSUDZTSV-CZNAVJSXSA-N 516.550 4.940 30 40 KJEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3cc(OC)ccc3OC)sc2c1 102879437 CWGSEAXRAMUGOQ-HOGKFDNTSA-N 506.536 4.932 30 40 KJEB C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1 223381097 HHURLIJSQHCVJJ-MUUNZHRXSA-N 554.112 4.643 30 40 KJEB CCOc1cc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)ccc1OC(=O)c1ccccc1I 408726834 NHEIWNOROQCFGK-ZCTHSVRISA-N 665.492 4.542 30 40 KJEB CCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3cccc(OCC#N)c3)c2=O)=N1 408928298 ZLAPVWLSLKDBSZ-WHNPURCTSA-N 529.662 4.604 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCc2cccc(C)c2)c(OC)c1 408958515 WCNGTQKYPAWIBH-IUXVCIAQSA-N 653.132 4.757 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCc2cccc(F)c2)c(OCC)c1 408958769 WRIJVUSWRVCQRY-OCAWQVEHSA-N 671.122 4.977 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(C)n(-c2ccc(C)c(I)c2)c1C 408959425 ZPLKVDQWSOHDDI-IHSQPLDZSA-N 701.562 4.528 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1 409071287 QJPKJWTXNJNIJA-LFVJCYFKSA-N 564.591 4.695 30 40 KJEB C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1 409071880 SQDJWJBHSIWRSL-SITPEIFSSA-N 525.579 4.689 30 40 KJEB COC(=O)[C@@H](C)Oc1ccc(Cl)cc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409285505 XKWALIONJYXOTP-CYBMUJFWSA-N 506.784 4.758 30 40 KJEB CCOC(=O)COc1c(Br)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OCC 409291867 RINHQZGSXZVGLP-UHFFFAOYSA-N 581.261 4.707 30 40 KJEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)cc1O[C@H](C)C(=O)O 409401566 DGWFGTSRXSQMKQ-OAHLLOKOSA-N 522.355 4.569 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 1531100048 YUMSNBNFAPYZEZ-CWYRIDLXSA-N 545.390 4.577 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1OCC#N 1531264841 KQEXMYQTQKBXEN-BRJLIKDPSA-N 518.755 4.848 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 9373776 NDVCEQPTDJKYRN-OAQYLSRUSA-N 522.579 4.737 30 40 KJEB O=C1c2ccccc2C(=O)N1CC(=O)N1C(=O)/C(=C/c2ccc(Cl)cc2)S/C1=N\c1ccccc1 16451085 ATYUGUZJRRGOES-DRFIAWCVSA-N 501.951 4.767 30 40 KJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 16734077 ZNNDVARFIUEFFC-XMMPIXPASA-N 505.523 4.649 30 40 KJEB O=C(C[n+]1nc(CNc2ccc(Br)cc2)n2c1CCCCC2)c1ccccc1OC(F)F 26441699 FGNRHNMBRCGXIO-UHFFFAOYSA-N 506.371 4.756 30 40 KJEB COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1 97939749 CBUKRHRSYAIWNM-MYUZEXMDSA-N 566.607 4.647 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2cc(OC)ccc2OC)nc1C 97967023 ASVKYHZEFZIBAL-HSZRJFAPSA-N 564.616 4.911 30 40 KJEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](CCC(N)=O)C(=O)O)C2=O)cc1OCC 101014776 KJEJRLFMIDLNMK-SAGAUJLNSA-N 522.689 4.745 30 40 KJEB O=C(C1=C[C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1 101064578 AVPVIRDEOZPSQD-ASDGIDEWSA-N 553.412 4.827 30 40 KJEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 101311785 UFNCKTGZBKCRDN-GCXMEPIOSA-N 540.482 4.707 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@@H]2c2cccc(OCCC)c2)nc1C 102884487 PFWOFCMSXLLMRK-NXLSWJSLSA-N 576.627 4.981 30 40 KJEB C=CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1I 150371130 ZYFRUOTYRWTSLC-ZSOIEALJSA-N 679.046 4.890 30 40 KJEB COc1cc(/C=N/NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc(Br)c1OCc1ccc(Cl)cc1 408864440 VWSZSCLDTREIAR-LGJNPRDNSA-N 566.861 4.961 30 40 KJEB C#CCOc1c(Br)cc([C@@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1OC 409114369 JHRHEANYEMTDEU-FQEVSTJZSA-N 512.356 4.535 30 40 KJEB COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1O[C@H](C)C(=O)O 409299347 ZKHCBCVSJHORPF-GFCCVEGCSA-N 536.810 4.853 30 40 KJEB CCOC(=O)COc1c(OCC)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409308044 XADHQMKHRAAZCT-UHFFFAOYSA-N 575.416 4.588 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O[C@H](C)C(=O)OC)c([N+](=O)[O-])c1 409310818 BZAUXVUAQFMAPO-GFCCVEGCSA-N 596.232 4.605 30 40 KJEB CCOC(=O)COc1ccc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 409318167 XIXPOSVWXMUCTH-HNNXBMFYSA-N 516.392 4.505 30 40 KJEB COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCCC[C@@H](N)C(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1OC 2130135 HSQPBPOYFXREMZ-LJQANCHMSA-N 538.685 4.972 30 40 KJEB biogenic CCOP(=O)(OCC)[C@]1(NS(=O)(=O)c2ccccc2)C=C(Br)C(=O)c2ccccc21 2274962 VWTVRHAEVXUNGT-HXUWFJFHSA-N 514.334 4.559 30 40 KJEB CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@H](CC(=O)O)[C@@H]2CCOC(C)(C)C2)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 79216819 IMGXNHDLBBMAQV-BSBWNATHSA-N 671.828 4.877 30 40 KJEB biogenic COc1ccccc1C(=O)OC1=C(C(=O)c2ccccc2)N(C(=O)c2ccccc2OC)S(=O)(=O)c2ccccc21 101572568 COPJGGMDPFCHJA-UHFFFAOYSA-N 569.591 4.957 30 40 KJEB COc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCCN(C)C)cc1 102721455 AIMTVVMTTVBAIY-TXTDGAROSA-N 514.622 4.956 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@H]2c2ccc(O)c(OCC)c2)nc1C 102889301 WZWOPJRERZTJQT-HOGKFDNTSA-N 552.605 4.676 30 40 KJEB O=C(C[C@@H]1S/C(=N/c2ccc(OC(F)F)cc2)N(Cc2ccccn2)C1=O)Nc1cccc([N+](=O)[O-])c1 102961972 XBVPXGPLNAVELU-RLIMDHOASA-N 527.509 4.752 30 40 KJEB CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3cc(Cl)ccc3OC)n2CC)c(C#N)c1C 408637320 IJWUHGHTWYMBOY-UHFFFAOYSA-N 520.036 4.776 30 40 KJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cc(Br)c(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 408873958 XSQTWWNUYZSVOY-IDZCEVMPSA-N 575.213 4.840 30 40 KJEB C=CCOc1c(Cl)cc(Cl)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC)c(OCC)c1)C(C(=O)OC)=CN=2 408944583 MWUILAGGTFYGCS-NXAROGRYSA-N 589.497 4.687 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc(F)cc2)c(Br)c1 408948033 KBXWZYSMGAHQBN-JEUQEEEISA-N 671.520 4.688 30 40 KJEB CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3cn(CC#N)c4ccccc34)c2=O)=N1 409036842 RSHAYUNFJOEOSU-CRCYZHLCSA-N 619.541 4.828 30 40 KJEB COc1cc(OC)c(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1Br 409089288 ZTMOJXWTVWCJTI-ZGPJVUARSA-N 517.379 4.692 30 40 KJEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 409106134 MMIATUZQVXXFRC-KOHOJCOXSA-N 622.747 4.571 30 40 KJEB C#CCOc1c(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)cc(Br)cc1OC 409276732 VQIHRJBHXQTFMN-RGVLZGJSSA-N 529.412 4.762 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1ccc(C(=O)O)cc1 409302815 GQBIFWBSYSWJCP-UHFFFAOYSA-N 537.326 4.535 30 40 KJEB C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 409357904 KTVWEDGLVURMNX-UHFFFAOYSA-N 504.641 4.557 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(I)cc1C 409362333 UEVKTZOAOMHTLW-UHFFFAOYSA-N 581.867 4.691 30 40 KJEB CCOc1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OC(C)=O 1531292338 MVGOLXDCTFMEIZ-XIXVAHAYSA-N 531.363 4.787 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N3CCC(O)(c4ccc(Cl)cc4)CC3)C[C@H]1C)C2=O 1547138661 DTUYHXNPVJTJBS-RXAIFQJESA-N 532.420 4.801 30 40 KJEB biogenic CC(=O)Nc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2NCc2ccc(Cl)cc2)cc1 3339885 IOOPIYNCCDZFPK-QHCPKHFHSA-N 505.987 4.892 30 40 KJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccc(O)cc2)cc1 9067429 NHFGANCJBNZJHM-OAQYLSRUSA-N 520.563 4.682 30 40 KJEB CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc(Br)c1O 15304334 VOJBLYMMHSKJRG-DKIOLRDMSA-N 501.377 4.784 30 40 KJEB CCN(CC(=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 95787530 CKRXVVGETMYFIO-UHFFFAOYSA-N 585.232 4.690 30 40 KJEB in-man C=CCn1/c(=N/C(=O)c2cc(-c3cccs3)nc3ccccc23)sc2cc(S(N)(=O)=O)ccc21 100562349 QMMOPPTXWQARSA-PNHLSOANSA-N 506.634 4.554 30 40 KJEB COc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2Cc2cccnc2)c(OC)c1 102868636 ZRDGFEKQLORYFO-CZNAVJSXSA-N 502.567 4.756 30 40 KJEB CCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)c2=O)=N1 164859605 BKFPHSOSSHDSPX-QHCWNQLDSA-N 637.714 4.766 30 40 KJEB CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc(Br)c1OC 169704024 BTFJKAMLACKNDK-OTPBECDQSA-N 596.540 4.766 30 40 KJEB C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1cc(Br)ccc1O 408542861 LLBOJLHBYXPQER-UHFFFAOYSA-N 502.419 4.940 30 40 KJEB CCc1ccccc1/N=C1\S/C(=C/c2cc(I)c(OCC(=O)O)c(OC)c2)C(=O)N1C 408913410 QQWNKCOXFDMXSS-DLIIZKKJSA-N 552.390 4.559 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)c(=O)n2[C@H]1c1ccccc1 408982851 JVNHDANCSMYLIW-UAMLYEQYSA-N 558.663 4.673 30 40 KJEB C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC 408986960 NWZIXWFGSAAKOU-LMSRTUJASA-N 643.556 4.542 30 40 KJEB C=CCOc1c(I)cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1OCC 409039897 XISBZTIPBPYLRU-KTZMUZOWSA-N 514.179 4.969 30 40 KJEB COC(=O)COc1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1Cl 409277999 CFRQZTAGKQLXTM-UHFFFAOYSA-N 517.925 4.906 30 40 KJEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 409354976 BLAKXIKWXZJGGT-UHFFFAOYSA-N 509.657 4.903 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(O[C@@H](C)C(=O)OCC)c(OC)c1 1531202076 UEZQZBUKJJHCHH-ZKJHFGPLSA-N 642.288 4.937 30 40 KJEB COc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N([C@@H](C)c3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1 12401900 HVWXPQBHCRXHHU-YHAMSUFESA-N 500.517 4.973 30 40 KJEB CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 32506557 YDYBABLIXATVNR-SAQHTDILSA-N 502.502 4.762 30 40 KJEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 97947481 FHHVZHGCEBFWDN-OTHIGLTOSA-N 676.751 4.760 30 40 KJEB COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2Cc2ccc(OC)c(OC)c2)cc1 100823990 QRWYISYITLLPOD-SUYRBLAESA-N 549.605 4.571 30 40 KJEB CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC 102648104 LOXHDCRLGKEFRN-TVKWNQJWSA-N 578.706 4.732 30 40 KJEB C=CCOc1c(I)cc(/C=C(\Sc2nnc(CC)o2)C(=O)O)cc1I 408633408 YFAYCCLKPNJCBU-WQLSENKSSA-N 584.173 4.624 30 40 KJEB C=CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1OC 408938405 LUWNUQSYUMBASI-MKWGYRPRSA-N 583.106 4.812 30 40 KJEB 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 409029840 CONWEPMWITXMCP-USDTVRPUSA-N 592.714 4.558 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2cc(OC)c(OC)cc2Cl)C1=O 409055387 XYTXSCMIKQVTRO-ZDLGFXPLSA-N 508.379 4.872 30 40 KJEB COc1cc(OC)c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1Br 409276901 XUAFREWGTFFAER-UHFFFAOYSA-N 509.198 4.944 30 40 KJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1O[C@H](C)C(=O)O 409308691 YKDMRHWZIKRWQS-SECBINFHSA-N 618.076 4.735 30 40 KJEB COC(=O)[C@H](C)Oc1c(Br)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 1531384921 PGGYLCZPVWHGTI-FYDYWCEBSA-N 551.353 4.557 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1 6196402 CBQJLKFXAYHDQN-PIKZIKFNSA-N 521.610 4.654 30 40 KJEB CC(C)CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)c1 9437172 AYZBXIVPRGCXJD-MHZLTWQESA-N 531.609 4.748 30 40 KJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1 9994390 RSCXEMIMMISRIY-SANMLTNESA-N 502.567 4.975 30 40 KJEB C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CCC[C@@H]3C(O)(c3ccccc3)c3ccccc3)C(=O)O[C@@H]1C2 12883096 LQHLZZKYYXMPRY-IZDDANQMSA-N 501.667 4.914 30 40 KJEB biogenic C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 33483025 MBWWBPGMDDUWGL-UHFFFAOYSA-N 508.406 4.613 30 40 KJEB COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc(Br)c1O 97953134 LJXUTJCXIZBJHB-DMZKTXOQSA-N 540.366 4.858 30 40 KJEB COc1cc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2ccnc2)cc(Br)c1O 98046589 KYPBJJPPQOSXLG-JOCHJYFZSA-N 552.381 4.775 30 40 KJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(SCc4ccc(F)cc4)s3)[C@H]2c2ccncc2)o1 102866983 PBQXGRKUSKOBPP-WOOAAIBNSA-N 508.556 4.892 30 40 KJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCOC)cc1OCC 102933433 DPQAWCGHLWJFFB-PLWHFILJSA-N 509.599 4.656 30 40 KJEB CCCCN(CCCC)/N=C/C1=C2NC(=O)/C(C)=C\C=C/[C@@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](OC)C[C@@H](C)CC(=C(OC)C1=O)C2=O 150388775 RCZLSCFNPDTDPD-LKQVIBFUSA-N 714.901 4.667 30 40 KJEB CCOc1cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc(Cl)c1OCc1ccccc1C#N 408566150 NESYHJLYJLYGSN-TUDQOENJSA-N 532.984 4.711 30 40 KJEB CC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(-c2ccc(Br)cc2)o1 408731000 XOQODXPAZKGFCH-LYRGBEMXSA-N 564.417 4.755 30 40 KJEB C#CCOc1c(I)cc(/C=C2\SC(NC(=O)c3ccccc3)=C(C(=O)OCC)C2=O)cc1OCC 409053983 PKLUTCNYVKPUQF-HKWRFOASSA-N 603.434 4.563 30 40 KJEB CCOc1cc(/C=N/NC(N)=S)cc(I)c1OCc1ccc2ccccc2c1 409080914 OGSNKBNCUCCKHZ-WYMPLXKRSA-N 505.381 4.589 30 40 KJEB COC(=O)[C@@H](C)Oc1c(I)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409293498 YTJVCPHDDTWKSG-CYBMUJFWSA-N 642.288 4.892 30 40 KJEB C#CCOc1c(I)cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc1OC 409304961 MIRRPERXJSCCBC-UHFFFAOYSA-N 580.220 4.619 30 40 KJEB CCOC(=O)COc1c(Br)cc(/C=C2\SC(=N)[C@@H](c3nnc(CC)s3)C2=O)cc1OCC 409337714 YXUXEMUMWPYEMF-IDJOFDSPSA-N 540.461 4.621 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)N(C1CCCCC1)C1CCCCC1 409352338 ZQUMUMJAQVEXDR-UHFFFAOYSA-N 525.719 4.989 30 40 KJEB CCOC(=O)COc1cc(Br)c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 409402126 GLTXGYJANKSMKU-UHFFFAOYSA-N 536.382 4.659 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc([N+](=O)[O-])c1OCC#N 1531311751 CQDVELMSEUOLRM-BHGWPJFGSA-N 549.179 4.567 30 40 KJEB CCOC(=O)COc1c(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1OC 1531332858 VODDWNJNRSTKAT-WEPAEKJRSA-N 516.392 4.505 30 40 KJEB COC(=O)[C@@H](C)Oc1ccc(Br)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531384894 MZTGVUMDLCBGQA-WJGWSCHNSA-N 506.356 4.649 30 40 KJEB C=CCNC(=O)c1ccc(N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@@H](c4cccc(OC)c4)N3C2=O)cc1 8790403 CPLWDSRNEYEHSH-AHKZPQOWSA-N 506.562 4.575 30 40 KJEB biogenic CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(Br)cc1 9311979 DGPNYCBECXATES-IYGWJSLMSA-N 527.459 4.926 30 40 KJEB CCOC(=O)c1ccc(/N=C2\S/C(=C/C(=O)OC)C(=O)N2CCc2ccc(OCC)c(OCC)c2)cc1 9850926 WLTOEQJRRWDBGY-XYQHQJSRSA-N 526.611 4.523 30 40 KJEB CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc(Br)c1OC 97939986 BTFJKAMLACKNDK-PRPYNDMISA-N 596.540 4.766 30 40 KJEB CCN(CC)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 102584249 UFBNSJCTSANHRH-VWLOTQADSA-N 542.698 4.629 30 40 KJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(OC)c1OCc1ccc(F)cc1 408551550 NFIPOZYSPSMEDB-HZHRSRAPSA-N 510.587 4.801 30 40 KJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 408553044 WDTSXTJFIVNFOP-HZHRSRAPSA-N 537.594 4.570 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(OC)c1OCc1ccc(C)cc1 409065078 FZAYOVKTESADGY-PCLIKHOPSA-N 512.562 4.986 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OCC)c1OCc1ccccc1 409074182 KUIAQRHDMTYWLV-LFVJCYFKSA-N 527.533 4.967 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc(OC)c1OCCC 409124524 KUFMXBRPHQNEGP-PXLXIMEGSA-N 522.598 4.672 30 40 KJEB CCOC(=O)COc1c(I)cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OCC 409215015 ZTRPRXHIBMGCLL-DLIIZKKJSA-N 560.454 4.721 30 40 KJEB N#CCOc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 409319069 ZRNFHCCNVYASCW-UHFFFAOYSA-N 510.348 4.899 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)OC(C)C 409320940 CZUOEYOURGNZJJ-UHFFFAOYSA-N 545.390 4.622 30 40 KJEB Cc1cccc(OCCn2cc(/C=N/Nc3nc(N4CCCC4)nc(N4CCCC4)n3)c3ccccc32)c1 8451363 VNSWAQUGNRIZAL-TWKHWXDSSA-N 510.646 4.860 30 40 KJEB C=CCOc1ccc(/C=c2/s/c(=C(/C#N)C(=O)Nc3ccc(C)cc3)n(-c3ccc(C)c(C)c3)c2=O)cc1 9455424 WGMNFOFVHRDTOC-AWSNDJBBSA-N 521.642 4.531 30 40 KJEB COC(=O)COc1ccccc1/C=C1\S/C(=N/c2ccccc2)N(Cc2ccc(C(=O)O)cc2)C1=O 33663098 XZBZNQIVOCPDSS-IEALRCHKSA-N 502.548 4.741 30 40 KJEB COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cc(C)on2)cc(Br)c1O 53339116 YHXGPFKTSBOTEL-GOSISDBHSA-N 519.735 4.896 30 40 KJEB CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N/c3ccccc3F)S2)cc1 100142363 WYEDKGBLHUOWKP-UCSRTCPSSA-N 549.580 4.892 30 40 KJEB COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccc(OC)cc3)/C(=N/c3ccc(F)cc3)S2)cc1 100281399 QLZBQTCQSSSVQH-UCSRTCPSSA-N 535.597 4.824 30 40 KJEB CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc(I)c1OC 100931357 AICKPALVAMFRMZ-QIHNDPBESA-N 538.363 4.631 30 40 KJEB C#CCOc1c(I)cc(/C=C2/S/C(=N/c3ccccc3)N(CCOC)C2=O)cc1OCC 101643986 MFRGEOYMMVZTHF-OUDXAXHNSA-N 562.429 4.952 30 40 KJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3ccc(OC)c(OC)c3)sc2c1 102857898 HPUROXKCOHGSHJ-ZHHPLPSFSA-N 502.548 4.948 30 40 KJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1 102870519 XEFUKXMIHGBPKC-NPJIAGGLSA-N 590.610 4.728 30 40 KJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@H]3c3cccs3)sc2c1 102889209 UJJDWIUHFKVXDA-JBCNATCCSA-N 506.561 4.764 30 40 KJEB CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@H]1c1cccnc1 103008465 XIPFZPFUHVEWEL-WYMJOSIYSA-N 567.642 4.617 30 40 KJEB CC1(C)C[C@H]([C@H](CC(=O)O)NC(=O)CO/N=C2\C=C3CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)CCO1 118934125 NPOPXVKWJITPDM-CHAQYPHXSA-N 544.733 4.847 30 40 KJEB O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]3[C@@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 229872302 PJQYFMYJOVQWMR-RSYZFUPGSA-N 553.958 4.626 30 40 KJEB CC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1ccc(-c2ccc(Br)cc2)o1 408730654 SUOMBCUUTBHUQW-RLGZEVEKSA-N 563.429 4.575 30 40 KJEB 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 409049116 QCBJPEHCCBUSEH-ZDZYTSRMSA-N 797.462 4.681 30 40 KJEB COc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc(Cl)c1OCC(=O)O 409065608 JQYOWLZJSIFGCH-UHFFFAOYSA-N 560.043 4.972 30 40 KJEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccc(C#N)cc4)c4ccccc34)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 409106258 MYHIYGNGPSXGMS-ZTLWMONSSA-N 645.785 4.995 30 40 KJEB COc1cc(C(=O)Oc2ccc(Br)cc2C=Nn2c(C)nc3ccccc3c2=O)cc(OC)c1OC 409144944 HHGATXWRMMDCCA-UHFFFAOYSA-N 552.381 4.595 30 40 KJEB CCc1nnc(-c2ccc(O)c(NC3=CC(=O)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@H](C)C3)c2)o1 604404100 JDRRVHIWJLCBPQ-RYZVSIALSA-N 525.945 4.594 30 40 KJEB biogenic O=S(=O)(Nc1ncccn1)c1ccc(-c2ccc(/C=N/NC(=S)Nc3cccc(Cl)c3)o2)cc1 6093385 XGTSYFYOMLFFLT-VULFUBBASA-N 513.004 4.511 30 40 KJEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 35147169 ZWOAQPXFCJUILL-AREMUKBSSA-N 515.562 4.620 30 40 KJEB CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 101596677 UGQXZQPEHQZHBV-LKIAPMPTSA-N 531.590 4.753 30 40 KJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2Cc2cccnc2)c(OC)c1 102868639 ZRDGFEKQLORYFO-CJJGVWJISA-N 502.567 4.756 30 40 KJEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)ccc1OCc1ccccc1 102881316 OESSEMRTPJBMHW-ONQGDUAMSA-N 529.593 4.856 30 40 KJEB CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2cc([N+](=O)[O-])ccc2N2CCCCCC2)C1 103764045 ABGIOCMXARQYSC-QFCVIPEKSA-N 629.740 4.599 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1 105517597 WGQJTGDBKPYWRO-JLHDDXNDSA-N 579.678 4.648 30 40 KJEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118918929 NJGWSWKGLBTOIW-JOYUANJCSA-N 504.671 4.751 30 40 KJEB C#CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)cc1OCC 408901693 ZQKAFDPCHXHNKQ-YBEGLDIGSA-N 562.214 4.597 30 40 KJEB CN(C)c1cc(N/N=C/c2cc(Cl)ccc2OCCOc2ccc(Br)cc2)nc(N(C)C)n1 408971648 KSPOUCLAODCBPT-CVKSISIWSA-N 533.858 4.928 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2cc(OC)c(OCC(=O)OC)cc2Br)C1=O 409052161 QNUDREZXUIRKFI-GRSHGNNSSA-N 610.866 4.524 30 40 KJEB C=CCOc1ccc(Br)cc1/C=C1/C(=O)N(c2ccc(CC)cc2)C(=S)N1CC(=O)OC 409059466 RJDKBFIPFCFJON-ZHZULCJRSA-N 515.429 4.724 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(Br)c1OCC(=O)O 1531255821 RVZQVRZPIXOJHQ-PGGKNCGUSA-N 557.626 4.873 30 40 KJEB COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc(OC)c1OC 9354396 HVUBAYKKFYWEFV-QUGAMOGWSA-N 515.562 4.814 30 40 KJEB CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N/c3ccccc3)S2)cc1 13403449 HHWJCHKAMAYCKX-HZVWYJMBSA-N 503.580 4.975 30 40 KJEB Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(C(F)(F)F)ccc2Cl)c1 32506258 JBJYNTVXIPUGHO-BEGJPEKJSA-N 502.967 4.511 30 40 KJEB CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2Cc2ccc(OC)c(OC)c2)cc1 97957875 UHNBEHZUUDWQPO-HAIIOQGTSA-N 591.642 4.739 30 40 KJEB Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)Cc2ccccc2Cl)S[C@@H]2CS(=O)(=O)C[C@@H]21 101313179 FHLZJJGFGODERT-DCBVSXDUSA-N 527.893 4.563 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(OCC)c(OC)c2)nc1C 103928925 GHFSVRLUPFHWMD-ZHHPLPSFSA-N 566.632 4.979 30 40 KJEB O=C(ON1C(=O)[C@@H]2[C@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl)c1ccccc1Cl 104088075 VJCSYEKGZLAQOF-HIGPXPFKSA-N 524.398 4.859 30 40 KJEB C#CCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(I)cc3)C2=O)cc1OC 106752732 QMSHQJGGUBJDEA-UNOMPAQXSA-N 505.333 4.548 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(OC)c1OCc1ccc2c(c1)OCO2 408767786 OGPFYLYALZAAFM-YDZHTSKRSA-N 526.545 4.706 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)c(OCc2ccccc2F)c([N+](=O)[O-])c1 408939750 BNRXXRGVCNPLMI-WGVCRUSUSA-N 716.517 4.596 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(OCc2ccccc2)c(I)c1 408959351 ZJPMDJCZYNOEQB-VNTNLWMJSA-N 826.426 4.995 30 40 KJEB COC(=O)COc1c(Br)cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1Br 408962064 PLHDICBCVNCTEM-CXUHLZMHSA-N 540.233 4.963 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1cccc(C(=O)O)c1 409276765 WCGWDOKGJFCDHM-UHFFFAOYSA-N 537.326 4.535 30 40 KJEB CCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)ccc1OCC(=O)OC 409294486 ARINESWAXMVZPL-UHFFFAOYSA-N 525.483 4.915 30 40 KJEB CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OC(C)=O 409299977 WLKPTOQZZARXIX-UHFFFAOYSA-N 512.478 4.924 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc(Br)c(Cl)c1 409345406 IICZTCPVUHXPSW-UHFFFAOYSA-N 534.867 4.849 30 40 KJEB N#Cc1ccccc1COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1 409374875 AUWSYSYUZVCMHD-YSMPRRRNSA-N 509.587 4.758 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)C(=O)OCC)cc1 1531263473 UDAHFZFJAUFMFR-WBILBPDKSA-N 500.393 4.714 30 40 KJEB C=CCSc1nnc2c(n1)O[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)Nc1ccc(Br)cc1-2 2113663 RJAKXIGXHJQHRR-GOSISDBHSA-N 516.333 4.719 30 40 KJEB COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCCC[C@H](N)C(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1OC 2130134 HSQPBPOYFXREMZ-IBGZPJMESA-N 538.685 4.972 30 40 KJEB biogenic O=C(O)c1cc(-c2ccc(/C=N/Nc3nc4nonc4nc3Nc3ccc(Br)cc3)o2)ccc1O 98002648 UQADKMXSTHQOPG-YSURURNPSA-N 536.302 4.629 30 40 KJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cc(Br)c(O)c(OC)c2)cc1 98047187 OEWXKFCVRTYWRF-QHCPKHFHSA-N 551.393 4.902 30 40 KJEB CCCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)c1 102642838 WVISHBGOPPUFPH-HXUDZCJASA-N 548.680 4.723 30 40 KJEB CCOc1ccc(Oc2c(/C=N/Nc3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])c(C)nn2-c2ccccc2)cc1 102983699 PIJQLWAVRIKTTA-TWKHWXDSSA-N 606.661 4.747 30 40 KJEB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cc([N+](=O)[O-])ccc4OC)C(=O)[C@H]3[C@H]3C=C(C(=O)c4ccccc4)C=CN23)cc1Br 150497709 FTMLBIIOMKQJTL-COMWGTSQSA-N 658.461 4.752 30 40 KJEB O=C1NC(=Nc2ccc(Cl)cc2[N+](=O)[O-])S/C1=C/c1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 408753856 QZZCTERUIPXZPI-RGVLZGJSSA-N 560.953 4.816 30 40 KJEB COc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc(I)c1OCC(=O)O 408837921 PNTHKLBCSDRFOK-BCHBDCPOSA-N 594.427 4.977 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccccc4OCc4ccc(C(=O)O)cc4)c(=O)n32)cc1 408847787 RQXIAUAQMCUJFT-WWWKDLBZSA-N 610.688 4.640 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Br)c(OC)c(Br)c4)c(=O)n32)cc1 408852801 IIUCQZYAJQSMRN-LJJBLSSYSA-N 648.373 4.897 30 40 KJEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1cc(I)c(OCc2ccccc2)c(I)c1 409082784 NGOVRXFHFLSLRM-CJVLKOJISA-N 650.254 4.862 30 40 KJEB CCOC(=O)COc1c(Br)cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OC 409155766 MUYPWSUAYHVPCD-GRSHGNNSSA-N 531.384 4.508 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O[C@@H](C)C(=O)O)c(Br)c1 409283332 PHIZQJHQQBCSHA-VIFPVBQESA-N 588.050 4.727 30 40 KJEB C#CCOc1c(OC)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409285475 NZJVVAPXEUEHEB-UHFFFAOYSA-N 524.489 4.629 30 40 KJEB CC(C)OC(=O)COc1ccccc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531122401 KMYHTNAOBHUWHZ-ZMFRSBBQSA-N 500.393 4.669 30 40 KJEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1ccccc1I 6906875 IFLKXGHEWLAQGX-YDZHTSKRSA-N 517.279 4.873 30 40 KJEB COc1cc2c(cc1OC)[C@@H]1C/C(=N\[C@@H](Cc3ccccc3)C(=O)O)C3=C(CC(C)(C)CC3=O)N1CC2 8740180 YCYOOZDOGMBHED-IZOZHBKESA-N 502.611 4.787 30 40 KJEB biogenic COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(Cl)c3)[C@@H]2c2ccc(F)cc2)nc1C 9275739 WRYDOTNJPMDCTD-SFHVURJKSA-N 516.934 4.822 30 40 KJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)c(OCC)c2)cc1C 9354280 ZZCAHQYLLIGDER-SANMLTNESA-N 510.631 4.808 30 40 KJEB COc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCN(C)C)cc1 9374575 HQRYEYVFGTZKRU-MHZLTWQESA-N 500.595 4.723 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(OC)c(OC)c4)[C@H]3c3ccc([N+](=O)[O-])cc3)c2c1 59090363 YOHNJNQOSNQPLK-HHHXNRCGSA-N 557.559 4.923 30 40 KJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 59091397 RMOSRROOMWMAQX-AREMUKBSSA-N 527.533 4.914 30 40 KJEB COC(=O)[C@@H](Cc1ccc(O)cc1)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 70697352 OALMXEBVZQVGQD-KQDKTYLCSA-N 565.707 4.816 30 40 KJEB biogenic O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 101299561 JCTRLDIRPUFFBE-GKWDWCRUSA-N 575.756 4.826 30 40 KJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)[C@@H]2c2ccc(OC(C)C)cc2)nc1C 102734292 RKUKPOULQGPOTR-MRJHHRETSA-N 522.579 4.660 30 40 KJEB CCOc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)C(=O)N1[C@H](C)COC 103000057 SXQSFSNOCPNNBW-KMURUDKCSA-N 520.995 4.642 30 40 KJEB C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)c1 103049126 RHCLQTGQMNXVIQ-UHFFFAOYSA-N 578.112 4.541 30 40 KJEB CC(C)(C)Oc1ccc(B2OB(c3ccc(OC(C)(C)C)cc3)OB(c3ccc(OC(C)(C)C)cc3)O2)cc1 169807775 IHTFTFGDVYBQQN-UHFFFAOYSA-N 528.072 4.768 30 40 KJEB C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@@H](OC(=O)CCC)C[C@](C)(OC(C)=O)[C@H]2[C@H]1OC(=O)CCCCCCC 263583549 JGHHBSWUDDWFLZ-LCBSQXIVSA-N 634.763 4.813 30 40 KJEB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cc(I)c(OCc2ccccc2)c(I)c1 408725979 RFLYHSJVIJLYTL-HVHFJVNXSA-N 624.216 4.616 30 40 KJEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc(I)c(OCc3ccccc3)c(I)c1)[C@H]1C=C[C@H]2C1 408725985 RFLYHSJVIJLYTL-LBTFWRSASA-N 624.216 4.616 30 40 KJEB CC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(I)cc4)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 408730910 VPYVKIUDJHCETL-GVMLUORFSA-N 609.489 4.755 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409288033 BYRCLBQHTSESAH-CQSZACIVSA-N 575.416 4.586 30 40 KJEB O=C(COc1ccccc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O)N1CCOCC1 409288132 DCUXNZOQPRXPTP-UHFFFAOYSA-N 542.979 4.583 30 40 KJEB NC(=O)COc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1I 409295217 NREHOSKGTFCWET-UHFFFAOYSA-N 598.784 4.814 30 40 KJEB Cc1ccccc1NC(=O)COc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br 409405508 OBXOZUKGLNUNRA-WWLNLUSPSA-N 587.268 4.679 30 40 KJEB COc1ccc([C@H]2C(C(C)=O)=C(Nc3ccc(Br)cc3)C[C@@](C)(O)[C@H]2C(C)=O)cc1OC 8426577 SAZZPPPVSSVQOI-CCDWMCETSA-N 502.405 4.865 30 40 KJEB CCOc1cc([C@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1OC 9504128 HKCLXVPCLLCEBS-QFIPXVFZSA-N 503.437 4.837 30 40 KJEB N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)/c1=N/C(=O)c1ccc(Cl)cc1Cl 15906133 VQWXRCHIKGBREV-UQRQXUALSA-N 500.345 4.617 30 40 KJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2O)[C@@H]1c1ccccc1F 20309270 FVWYOGQFBYHJPG-NRFANRHFSA-N 505.384 4.604 30 40 KJEB Cc1ccc(Nc2nc(N/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C 60188482 JAMQBZWFFQAFBE-BRJLIKDPSA-N 560.487 4.852 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2cccc(OCC)c2)nc1C 97969817 HPMCNAHIKOWARU-HSZRJFAPSA-N 562.600 4.747 30 40 KJEB COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2CCc2ccc(OC)c(OC)c2)cc1 100348198 MVXYTZWUZRURLE-WNFIAYLZSA-N 563.632 4.614 30 40 KJEB Cc1c(N2C(=O)[C@@H](CC(=O)Nc3ccc(Br)cc3)S/C2=N\C(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C 100849766 OIKOIGVGVXSUSB-BAXIMVHXSA-N 618.513 4.921 30 40 KJEB CCCCC(=N\NS(=O)(=O)c1ccc(C)cc1)/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccccc1 100924656 OIYFYIAOIWEBRM-MPCWFZQZSA-N 526.684 4.511 30 40 KJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccc(Br)cc2)nc1C 102507532 QHCHXRSFORGUDV-DPEHCCBOSA-N 519.398 4.688 30 40 KJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)[C@H]2c2cccc(Br)c2)nc1C 102695105 YZPSBCMXZCFMRZ-SELCWUDQSA-N 543.395 4.636 30 40 KJEB COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)n2C)cc1OC 109176465 ALLOSCNIEHLTOU-BEBFYNPSSA-N 608.790 4.977 30 40 KJEB CCOC(=O)c1ccc(COc2ccc(Br)cc2/C=N\N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1 408952268 NUMKFVAVAMLQKL-GBGCSXOCSA-N 725.593 4.725 30 40 KJEB COc1cccc(OCCOc2ccc(/C=N/Nc3cc(N4CCCC4)nc(N4CCCC4)n3)cc2OC)c1 408971191 DDZZEIYBUKEDBU-MWAVMZGNSA-N 532.645 4.598 30 40 KJEB C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1cc(Br)ccc1OC)C(C(=O)OCC)=C(CCC)N=2 409029400 ALQRQCGXUMHUII-OCEWKHMESA-N 597.531 4.914 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)OC(C)C)c(OC)c1 409279441 HOYOESBGFQQYHP-UHFFFAOYSA-N 581.261 4.705 30 40 KJEB COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1OC(C)=O 409285302 TVLPTESKUUEOIA-UHFFFAOYSA-N 598.235 4.877 30 40 KJEB CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCN(c3ccc([N+](=O)[O-])c(N5CC5)c3)CC2)=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 1083908954 PTIKTIDCDUNEOK-HMSCEVIZSA-N 942.032 4.508 30 40 KJEB CCCC(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C]2O[C@]21C 1560411823 GVNNFGCDHOXMRF-WQHMWNHISA-N 634.146 4.631 30 40 KJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2cccc([N+](=O)[O-])c2)cc1OC 863468 SUZOOUBBFYUSMJ-AFMDSPMNSA-N 506.555 4.925 30 40 KJEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3cccc(O)c3)cc2)c1 8739158 MZRVHLINDADTSP-MHZLTWQESA-N 500.595 4.810 30 40 KJEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCc3ccc(C)cc3)c(OC)c2)c1 9373775 YPOXWMKDPYHCJN-DFXXOVSGSA-N 530.621 4.575 30 40 KJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)c(C)c1 9994138 MQZZHYXVNFESRI-MHZLTWQESA-N 506.643 4.818 30 40 KJEB COc1ccc(Cc2c3cc(OC)c(OC)cc3cc[n+]2CC(=O)c2ccccc2[N+](=O)[O-])cc1OC 16227476 FOECPSCBRJTOMK-UHFFFAOYSA-N 503.531 4.544 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc([N+](=O)[O-])cc4)[C@H]3c3ccccc3OC)c2c1 59091425 NOYZZROFTMCOQN-AREMUKBSSA-N 527.533 4.914 30 40 KJEB C=C(C)COc1ccccc1[C@H]1CC(=O)Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21 96222604 HIWYOVVDFOINAW-MRXNPFEDSA-N 502.475 4.678 30 40 KJEB biogenic O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@H](c2cccnc2)/C1=C(\O)c1ccc(F)cc1 102608531 MCKFVEGLOPDIMO-YDJIHCHBSA-N 504.568 4.991 30 40 KJEB CCOc1ccc(/C=c2\s/c(=C(\C#N)C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)n(Cc3ccc(OC)cc3)c2=O)cc1 159343512 RAPJIFBPBWIQHE-KZHKHTKQSA-N 670.835 4.802 30 40 KJEB C=CCOc1c(I)cc(I)cc1/C=C1\C(=O)NN(c2ccc(I)cc2)C1=O 164727292 UNQYFMZNMSRKNW-OQLLNIDSSA-N 698.036 4.527 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1Cl 408914999 SWUHNESYNRQPBG-VCHYOVAHSA-N 505.423 4.956 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1 408938534 AOXDWPGCVAHWHY-OALKCWSRSA-N 603.459 4.774 30 40 KJEB COc1c(I)cc(-c2c(-c3ccccc3)cnc(N)c2C#N)cc1I 408977497 DUTNDVNUZOPXTP-UHFFFAOYSA-N 553.141 5.087 30 40 KJEB COc1cc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(Br)c(OCC#N)c(OC)c4)c(=O)n32)ccc1C 408986951 TXIPARZQBANLSR-PRLWALMFSA-N 659.562 4.864 30 40 KJEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)S1 409083140 NOVQGBOBNQCXGP-HMAPJEAMSA-N 519.579 4.946 30 40 KJEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)N(CC)CC)=C(C)N=3)cc1OCC 409096915 LNZVWRAVTNMCCJ-NTWBUQQASA-N 566.123 4.721 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)OCC 409319963 ODVVVDRPCNTCDE-ZDUSSCGKSA-N 610.259 4.995 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1O[C@@H](C)C(=O)OC 409325752 AOUIUEHVYPGZPP-ZDUSSCGKSA-N 551.235 4.697 30 40 KJEB C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C)[C@@]2(C)[C@H](C)CC[C@@]3(CCC(=O)[C@@H]23)[C@@H](C)[C@H]1O 521824652 LLYYNOVSVPBRGV-FCLPWDIESA-N 564.833 4.504 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1O[C@H](C)C(=O)OCC 1531319387 OXKLSFZSFGPAKQ-WOLHVBPDSA-N 520.811 4.978 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OC)c(Br)c1 1531340536 HISJUXPYICVUFM-BTIIEKFUSA-N 551.235 4.869 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1nc(N)nc(O)c1[C@H]3c1ccc(-c3ccc(C(=O)O)cc3)o1)C2=O 1547138631 DGXDIFDQZPYURA-XOIAFBHNSA-N 645.024 4.828 30 40 KJEB N#Cc1c(NC(=O)CSc2nnc3n(-c4ccccc4)c(=O)c4ccccc4n23)sc2c1CCCCC2 2624769 ADHNWNITNSPSRN-UHFFFAOYSA-N 526.647 4.966 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1 8451597 SLLXAJJRASLYMB-ZEKHAJRLSA-N 648.510 4.748 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1 59246149 ULEGVILQFSFJTE-SOEBIRPASA-N 522.626 4.500 30 40 KJEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCc5ccc(C(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@@]21C 70691931 SYHYUYXIFUNFHB-RWMZZEHSSA-N 518.654 4.701 30 40 KJEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1OC 97952936 NHABYGMQIPQVDP-MHZLTWQESA-N 547.608 4.510 30 40 KJEB CC(C)c1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3cccc(Br)c3)c(=O)n2-c2ccccc2)cc1 101248685 PXFCPAMOWQTSTG-CZRYGKRYSA-N 544.474 4.927 30 40 KJEB CC(C)Oc1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 102374094 UCBBIVRDEZTLIE-ZHHPLPSFSA-N 524.415 4.945 30 40 KJEB CC1=NN(c2ccc(Cl)cc2)C(=O)[C@H]1/C=N/N1C(=O)c2cccc3c(Br)ccc(c23)C1=O 102572831 DRQYPBZRMKOYDZ-WSLJYYCZSA-N 509.747 4.876 30 40 KJEB CCOc1cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccc(Br)cc1 408946282 IMEZCQKAUYOGQX-XQFWEPFESA-N 697.583 4.947 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)c(OCc2ccc(F)cc2)c([N+](=O)[O-])c1 408956410 RKSZVBVKHPQOCK-LZKPAXCFSA-N 716.517 4.596 30 40 KJEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)cc1OC 409033977 GQIXIUUQHXSIQE-QPJBPQEWSA-N 583.106 4.814 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)Nc1ccc(Cl)cc1 409277836 CVOKCVHHFAQQFQ-UHFFFAOYSA-N 570.787 4.929 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OCC(=O)OCC)c([N+](=O)[O-])c1 409325483 YWVCCHRVPWJHKQ-UHFFFAOYSA-N 575.416 4.633 30 40 KJEB O=C(COc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br)Nc1cccc(F)c1 409348291 ORAWOYFVHXFJLP-UHFFFAOYSA-N 545.752 4.557 30 40 KJEB CCNC(=S)N/N=C/c1cc(I)c(OCc2cccc3ccccc23)c(OC)c1 409374241 ZJOZBOGQFFDEGB-DHRITJCHSA-N 519.408 4.850 30 40 KJEB COC(=O)COc1ccccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C/c1cn(C)c2ccc(OC)cc12)C3=O 1082733017 NYIHUPCOXZUEQC-SHIRAINQSA-N 539.540 4.796 30 40 KJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1OC 1104765 BSDMWPWZBFJFGH-XMMPIXPASA-N 506.486 4.572 30 40 KJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)[C@H]3c2cccc(O)c2)cc1OC 2074428 PGRZWVUEUDIJGO-RBTNQOKQSA-N 521.610 4.739 30 40 KJEB COc1ccc(CCN2C(=O)[C@](NC(=O)c3ccco3)(C(F)(F)F)C(C(=O)c3ccccc3)=C2C)cc1 2428968 JKRIVRFJEBCCMO-SANMLTNESA-N 512.484 4.561 30 40 KJEB COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3cc(Br)ccc3O)n2)cc1 6156940 IWYMEFKHLQFZFT-BRJLIKDPSA-N 510.352 4.743 30 40 KJEB CCOC(=O)C(Sc1nc(-c2ccc(OC)cc2)cc(-c2ccc(OC)cc2)c1C#N)C(=O)OCC 8441164 CQVKDDKXQPZJNH-UHFFFAOYSA-N 506.580 4.891 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)cc1OCC 9471047 MCIAVNNWRWJBOL-VWLOTQADSA-N 505.523 4.627 30 40 KJEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(OC(F)(F)F)cc2)cc(OC)c1OC 18200399 XOWIYVDMWRMGIG-PEBXRYMYSA-N 516.476 4.618 30 40 KJEB Cc1cc(C)nc(N/C(=N/C(=O)/C=C/c2ccc3c(c2)OCO3)NCCc2c[nH]c3ccc(Cl)cc23)n1 18222788 IWFQAHDRKCMQJD-XBXARRHUSA-N 516.989 4.797 30 40 KJEB Cc1ccccc1OCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)cc1 20308039 JUHIHJANYCDUAG-HHHXNRCGSA-N 518.585 4.732 30 40 KJEB COc1ccc(OC)c([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1 35147281 RRENTURPQIEKCO-RBUXCVQISA-N 529.589 4.942 30 40 KJEB C/C(=N/N=C(N/N=C(/C)c1ccc([N+](=O)[O-])cc1)N/N=C(/C)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 100930583 HAAAMTMADFIMMH-WNGWPGNBSA-N 545.516 4.519 30 40 KJEB Cc1cccc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2-c2ccccc2)c1 101228487 XJCNGZNRMPSBRW-FYIQHRETSA-N 548.580 4.517 30 40 KJEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCCN2CCOCC2)ccc1O 102524912 BOEXREWSYQOUDV-AHPONGEQSA-N 586.685 4.822 30 40 KJEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(Cc3cccc(C)c3)C2=O)cc1OC 214637702 ZEWPSTXUDBMOGM-XDHOZWIPSA-N 519.360 4.857 30 40 KJEB C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1 223091421 KIDHUKKGSAUBNR-MUUNZHRXSA-N 568.139 4.513 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Br)c(OCC)c(OC)c4)c(=O)n32)cc1 408855491 FOQXLHNSYOCNBO-ZDQFFALBSA-N 613.530 4.533 30 40 KJEB 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(Br)cc3)C(=O)[C@@H]12 408872224 BIOPDMWCTVMDTQ-PVLRERJCSA-N 618.487 4.793 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Br)cc2)C(C(=O)OCC)=C(C)N=3)cc1Br 409000473 YJFQQABKOWTLRY-LJJBLSSYSA-N 618.347 4.888 30 40 KJEB COc1cc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCCCC3)[nH]2)c([N+](=O)[O-])cc1OCc1ccccc1 409193603 HNPGRPXQHQRGII-NDZAJKAJSA-N 554.611 4.969 30 40 KJEB CCOc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(I)c1OCC(N)=O 409219760 UQDKGVNYPHOKCW-UHFFFAOYSA-N 593.458 4.954 30 40 KJEB COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCC(=O)N1CCOCC1 409280050 JEZBZRXLKDMGPO-UHFFFAOYSA-N 656.759 4.827 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(S(=O)(=O)NC(C)=O)cc2)o1 409312373 LDIGAAOBBCOIFK-HNNXBMFYSA-N 571.453 4.640 30 40 KJEB O=C(COc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(Br)cc1[N+](=O)[O-])N1CCOCC1 409317036 NPTXBODKOMVOCM-UHFFFAOYSA-N 677.350 4.997 30 40 KJEB CCOc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(=O)N1CCOCC1 1531195512 WSIYHVFCNVOKRV-MNDYBZJGSA-N 605.917 4.628 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1nc(O)nc(O)c1[C@@H]3c1ccc(-c3ccc(C(=O)O)cc3)o1)C2=O 1547138667 FABPGBHWKDJFIK-DVEOZYTBSA-N 646.008 4.951 30 40 KJEB CCOc1cc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCN(CC)CC)ccc1O 9403384 UPBKYVGUQLPVBQ-ONQGDUAMSA-N 524.658 4.898 30 40 KJEB COc1cc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC 97966806 XWKGXUGIXHGODR-HKBQPEDESA-N 616.711 4.900 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc1OCC 98048023 DVIDRUJNNHRISA-IZHWHUGBSA-N 533.606 4.916 30 40 KJEB O=[N+]([O-])c1ccc(N/N=C2\C=C/C(=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H]3[C@@H]4C=C[C@H](C4)[C@@H]23)c([N+](=O)[O-])c1 104202763 MPDSYBYKKODVKG-YONIPSGLSA-N 534.445 4.564 30 40 KJEB N#CCc1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1 226069312 WOHVFGMKPPGFFT-UHFFFAOYSA-N 532.847 4.998 30 40 KJEB CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(-c4ccc(Br)cc4)o2)C(C(C)=O)=C(C)N=3)ccc1O 408730602 RSCBLWBXGJVENU-JAYSWQADSA-N 579.472 4.951 30 40 KJEB C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC 408776473 OONUNWDGBAGQTD-ASZNLBCTSA-N 691.547 4.508 30 40 KJEB C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)c(OC)c(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC 408812009 BWKJUHXDQIUCAQ-VPHSIRQSSA-N 704.599 4.683 30 40 KJEB C#CCOc1c(Br)cc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OCC)cc1)C(C(=O)OCC)=C(C)N=2 408827000 KADYCFGQAGNSGH-YMSBRDKKSA-N 660.384 4.734 30 40 KJEB 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(OCC)c1 408942015 DFSFUAFEKJKGKG-MCZUBNKPSA-N 742.580 4.856 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(OCc2ccccc2C#N)c(I)c1 408955785 QTIBDEUCLINNGE-LDUKCRMWSA-N 851.436 4.867 30 40 KJEB CCOc1cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)c(Br)cc1OCc1ccccc1 408959040 YBYCUYDQOJPJIJ-RSKXLVJXSA-N 697.583 4.947 30 40 KJEB CCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccccc3C#N)c(OC)c2)C1=O 409047898 PYJAVMCYGYTMMR-VXLYETTFSA-N 531.384 4.508 30 40 KJEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)ccc1OCc1ccc(Br)cc1 409149957 WNFHBRTVXDJTEM-FLOOQVIOSA-N 509.400 4.958 30 40 KJEB CCCN1C(=O)N/C(=C/c2cc(I)c(OCc3ccccc3C#N)c(I)c2)C1=O 409220655 CUUCLHGRYMWBKN-VCHYOVAHSA-N 613.193 4.649 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(=O)Nc1ccccc1F 409283823 QHPMYQWSJFKUQP-UHFFFAOYSA-N 552.404 4.572 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)Nc2ccccc2)c(OC)c1 409291370 POADDNCLRCYKFO-UHFFFAOYSA-N 565.424 4.638 30 40 KJEB COC(=O)[C@H](C)Oc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 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COC(=O)[C@H](Cc1ccccc1)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 118918502 SEORXHZLSXQMQN-RHRGMEQQSA-N 522.686 4.583 30 40 KJEB C=CCN1c2ccc(Cl)cc2C(c2ccccc2)=C(C(=O)NCCOc2ccc(OC)cc2)S1(=O)=O 224578837 LZLIMZNCSSNMCC-UHFFFAOYSA-N 525.026 4.639 30 40 KJEB CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H]2OC(C)(C)O[C@@H]([C@H]1C)[C@H]2C)C4=O 263607649 SEJPVDHBDVWGKK-ZFNRQPRRSA-N 693.790 4.858 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cc(OCC)ccc3OCC)C2=O)cc1I 408848596 REQHIMNTJIMZHR-MHWRWJLKSA-N 639.240 4.530 30 40 KJEB CCOCCN1C(=O)/C(=C/c2cc(I)c(OCC(=O)OCC)c(OC)c2)S/C1=N/c1ccccc1 408930463 XLIXMSASVKMQDP-QMZRYEGNSA-N 610.470 4.882 30 40 KJEB C=CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cc1I 408974799 DYHYQMUZKBDOIC-FCKOQQNDSA-N 756.400 4.971 30 40 KJEB C=CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1OC 409238272 WPTNYEIIRYUJPK-RGVLZGJSSA-N 533.400 4.706 30 40 KJEB COC(=O)COc1c(Br)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409283734 PTBYQONQMXOJKV-UHFFFAOYSA-N 607.373 4.923 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O)c(Br)c1Br 409302382 DQUBOVWRBLFQLH-UHFFFAOYSA-N 560.040 4.843 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O[C@H](C)C(=O)OC 409321185 GVCAQJTWUHRVMK-LSDHHAIUSA-N 516.392 4.504 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O[C@H](C)C(=O)OC 1531249426 IMRYIBGRMFHRKR-SUZBBLJPSA-N 610.259 4.995 30 40 KJEB C#CCOc1ccc(Br)cc1/C=N/n1c(CCC)nc2ccc(Br)cc2c1=O 1531312309 RKIHSGXSVNFBPL-ZMOGYAJESA-N 503.194 4.768 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)C(=O)OC)c(OCC)c1 1531339492 QHAQODSUFVGITE-WJGWSCHNSA-N 530.419 4.723 30 40 KJEB O=C(/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21)c1cc(F)c(F)c(F)c1F 3164376 PYICYFNLQGQKFN-DIBXZPPDSA-N 511.216 4.890 30 40 KJEB C[C@@H]1C[C@@H](C)CN(C2=C(O)c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccc(Br)cc2)C1 6142885 MUYFYYGMISTNCT-HBGIEXGCSA-N 503.418 4.680 30 40 KJEB C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl 14134196 KFCWITXLHNWPLI-LBPRGKRZSA-N 511.460 4.758 30 40 KJEB COc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(F)cc3)N(Cc3ccc4c(c3)OCO4)C2=O)c([N+](=O)[O-])c1 97982051 CFAVPFYKXNMKPI-GYRUEZOASA-N 552.540 4.632 30 40 KJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OC 102860680 SRVUSSNAAWNVHN-YDJIHCHBSA-N 542.997 4.925 30 40 KJEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)ccc1OCc1ccccc1 102871811 QJRQWHORVOEXAJ-WGGXKBPPSA-N 559.615 4.894 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(OCC#N)ccc4ccccc34)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 409032886 JRXGEAHXJJVVDS-PYCBVSLESA-N 597.693 4.650 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4C#N)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409037271 TTWLADBSCRIVMK-QBXSFHPBSA-N 711.793 4.598 30 40 KJEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCc3ccccc3C#N)c(OCC)c2)S1 409083566 LBDXGUBJKCPXNV-HAHDFKILSA-N 520.607 4.884 30 40 KJEB N#Cc1ccccc1COc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1Br 409127524 NKYPHJKPNXFXSP-FRKPEAEDSA-N 552.200 4.783 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 409405567 OMASPZYAHFINMI-INIZCTEOSA-N 565.380 4.947 30 40 KJEB C=CCc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC#N 1531139214 WMNRUQGJNWANNI-MBTHVWNTSA-N 509.404 4.978 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(=O)OCC)c(OCC)c1 1531224828 BCJDTAKRDYKGHG-UVHMKAGCSA-N 550.837 4.988 30 40 KJEB C=C(C)[C@@H]1CC[C@@]2(C)[C@H](C[C@@H](O)[C@@H]3[C@H]([C@](C)(CC[C@@H](O)C(=C)C)O[C@@H]4O[C@H](COC(C)=O)[C@H](O)[C@@H]4O)CC[C@]32C)[C@]1(C)CCC(=O)O 1776010051 SNDQPYDTCLOUAD-USTFXLQASA-N 664.877 4.766 30 40 KJEB biogenic,in-vitro COc1cccc([C@@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3nc(C(F)(F)F)nn32)c1 22821978 NHVGPJFWHMAIOO-OYHNWAKOSA-N 500.477 4.738 30 40 KJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1OC 35147239 LSJWLOVMRINPHB-RVSJASMMSA-N 514.534 4.833 30 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O=C(OCCN(/N=C/c1ccc([N+](=O)[O-])cc1)C1=NS(=O)(=O)c2ccccc21)c1ccc(Cl)cc1Cl 101660791 KJVXRJVFWQWSBO-VULFUBBASA-N 547.376 4.544 30 40 KJEB C[C@H]1CCC2=C(C1)[C@@H](C#N)[C@@H](N1C(=O)[C@H]3[C@H](C1=O)[C@@H]1[C@H]4C=C[C@@H]([C@@H]5C(=O)N([C@@H]6SC7=C(C[C@H](C)CC7)[C@H]6C#N)C(=O)[C@@H]54)[C@@H]31)S2 102135662 DDCSIHFTXGZHAT-ZFFWLDSRSA-N 626.804 4.824 30 40 KJEB O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@H](c2cccc(O)c2)/C1=C(\O)c1ccc2c(c1)OCCO2 102594932 PFGDAYOTHCZSSE-ZHHPLPSFSA-N 559.625 4.934 30 40 KJEB O=C(C1=C(O)C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@H]1c1ccc(Cl)cc1)c1ccco1 102786154 NTHJGYVKPUDFOB-FQEVSTJZSA-N 571.976 4.913 30 40 KJEB O=C(C[C@@H]1S/C(=N\c2ccc(Cl)c(Cl)c2)N(CCCN2CCOCC2)C1=O)Nc1ccccc1F 102961114 FNUIMSKRWNRAAP-QTEAAIINSA-N 539.460 4.815 30 40 KJEB C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c1 103049354 KYMMCBJJYPNVHF-UHFFFAOYSA-N 578.112 4.541 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 103850721 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CCOC(=O)COc1cc(N(C)C)ccc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409286132 XXTJSTQIHIKNTC-UHFFFAOYSA-N 538.526 4.972 30 40 KJEB CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(=O)OC 409286442 YQNGOTVBDMRZLI-UHFFFAOYSA-N 550.837 4.943 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(=O)Nc1ccccc1 409297297 KEQSHPLNJOMCPV-UHFFFAOYSA-N 548.441 4.687 30 40 KJEB CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O 409299882 SRVYUZDARSYQEA-INIZCTEOSA-N 542.504 4.851 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(=O)N2CCOCC2)c(OCC)c1 409336416 SGPJVTWQUQCRSD-UHFFFAOYSA-N 697.368 4.625 30 40 KJEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccc(Br)cc1 409340752 ARLXIPZWECMRCD-UHFFFAOYSA-N 529.734 4.887 30 40 KJEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)c1O[C@H](C)C(=O)O 409402168 GSZCKNSVEUKKFU-OAHLLOKOSA-N 522.355 4.569 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(O[C@H](C)C(=O)O)c(OC)c1 1531234027 DDKOLNJBMXQDGP-SUZBBLJPSA-N 536.810 4.898 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OC(C)=O)c(OC)c1 1531255655 DVFCEXKUCZFOII-BRJLIKDPSA-N 506.784 4.971 30 40 KJEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1 8407746 GBMXAXSCOYVSMJ-YDZHTSKRSA-N 520.361 4.888 30 40 KJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1coc2ccc(C)cc2c1=O 9985986 APBREFYEASYCOL-CRICUBBOSA-N 505.592 4.714 30 40 KJEB CCOc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OCc1ccccc1F 59418272 UVAFQQITWINBGG-RDRPBHBLSA-N 505.598 4.635 30 40 KJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OCC 102525445 FRRGCENNCQAQRK-SBXHHDGASA-N 509.990 4.846 30 40 KJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)c(C)c2)[C@H]1c1cccc(OC)c1OC 102877778 XGZPQTFVERAEFB-NPJIAGGLSA-N 510.631 4.563 30 40 KJEB CC1(C)C[C@H]([C@H](CC(=O)O)NC(=O)CO/N=C2/C=C3CC[C@H]4[C@@H]5CC[C@@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)CCO1 118918739 NPOPXVKWJITPDM-LBSJUSKBSA-N 544.733 4.847 30 40 KJEB C#CCOc1c(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)cc(Br)cc1OC 409270179 GITYHBLDGYIEFV-RGVLZGJSSA-N 529.412 4.762 30 40 KJEB COC(=O)COc1c(I)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1OC 409298179 MHUFESFMOJWNKP-UHFFFAOYSA-N 639.402 4.866 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 409324442 SWIJTRRUCMJILL-HOTGVXAUSA-N 560.445 4.902 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(Br)c(C)c1 409359646 NGJDTYGYHNRIDU-UHFFFAOYSA-N 534.867 4.849 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 1531385716 UFGBTAARTBDSRT-SSVJFZKPSA-N 520.929 4.838 30 40 KJEB CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)ccc1OC(C)=O 861430 CXMBPRYNFCJEEL-CCLHPLFOSA-N 505.567 4.554 30 40 KJEB COc1ccc(CN2C(=O)C[C@H](C(=O)Nc3ccc(C(=O)O)cc3)S/C2=N\c2ccc(OC)cc2)cc1 9763389 QQZXLQBAMOUSFI-JIDDHEAESA-N 519.579 4.563 30 40 KJEB C#CCOc1ccc(Br)cc1/C=N/N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 14407998 KMULCIQUIWKMRC-ZBGZBDLLSA-N 511.375 4.687 30 40 KJEB O=C(/C=C1\SC(=O)NC1=O)COc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)cc1 28629151 DNXJSXGHWLFZMQ-ITNDCCFESA-N 511.559 4.744 30 40 KJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1 94988285 BSOXQBJYDQLYJH-BCHFMIIMSA-N 501.583 4.664 30 40 KJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(CC)CC)cc1OCC 97952959 ZCVGWISOGWFWMU-HHHXNRCGSA-N 538.641 4.565 30 40 KJEB C#CCOC(=O)c1cccc(C(=O)Oc2c(Br)cc(Br)cc2Br)c1 101120484 DQSAIKZSPCFCQN-UHFFFAOYSA-N 516.967 4.983 30 40 KJEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1C 101304785 ZNFKIXVAAFFPOC-HRXKUDGMSA-N 551.715 4.801 30 40 KJEB COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(Cl)c1OCc1ccccc1C#N 106756468 CCMWBYGAMBHSOZ-XKZIYDEJSA-N 526.014 4.848 30 40 KJEB CC(=O)NC[C@@H](C)C[C@H]1C(=O)C(C)=C2[C@@]3(C)CC[C@H]4[C@@H](CC=C5C[C@@H](OC(C)=O)CC[C@@]54C)[C@@H]3C[C@]21O 217335584 NDJRZSBYTALTDY-CUUHBMFXSA-N 511.703 4.900 30 40 KJEB CCOc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(Br)c1OCc1ccccc1C#N 408692561 PIVAXXOXHPNRJD-RGVLZGJSSA-N 538.398 4.703 30 40 KJEB COc1cc(/C=N\c2ccc(Br)cc2C)cc(I)c1OCC(=O)O 408904592 LWYYWPPRXWDISN-ZBKNUEDVSA-N 504.118 4.585 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OCC 409077738 GQHKNTLAFRBGRD-HSUOJCLFSA-N 614.123 4.947 30 40 KJEB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(I)c1OCc1ccccc1C#N 409207093 OVFFZZCTLWJLKN-WSDLNYQXSA-N 565.367 4.843 30 40 KJEB C=CCc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)O 409321988 KEKFKKKGRZKLLC-HNNXBMFYSA-N 528.403 4.755 30 40 KJEB C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 409336288 NJOWAQRBJCUEQT-AHQATDLNSA-N 706.558 4.569 30 40 KJEB Cc1ccc(NC(=O)COc2c(Br)cc(C=Nn3c(O)nc4ccccc4c3=O)cc2Br)cc1 409361475 SAGOCZFTUIOTTL-UHFFFAOYSA-N 586.240 4.835 30 40 KJEB CCOC(=O)[C@H](C)Oc1ccccc1/C=N/n1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 1531255084 YLAYVUJXGLELCK-NUTJXVTOSA-N 500.393 4.885 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC#N)c(I)c1 1531282289 MEGNDLDASXLQGH-DHRITJCHSA-N 565.209 4.891 30 40 KJEB C=CCc1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(N)=O 1531329305 QMXYOEFIODCYSB-BRQOLZEGSA-N 541.446 4.546 30 40 KJEB CCOC(=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 781315 LMCNODASOFHEPI-SIBVEZHUSA-N 506.555 4.845 30 40 KJEB C/N=c1/scc(-c2cc(OC)ccc2OC)n1/N=C/c1cc(Br)cc(Br)c1O 3229220 PGWJSAHYGASUTR-SBZODFPESA-N 527.238 4.877 30 40 KJEB COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc(I)c1OCCOc1ccccc1C 8493008 SLFGBDZMBFRHKV-NDZAJKAJSA-N 643.530 4.897 30 40 KJEB O=[N+]([O-])c1ccc(Nc2nc(N/N=C/C(Br)=C/c3ccccc3)nc(N3CCCC3)n2)cc1 21964876 QATQCURERQFTAY-BEWIEFEOSA-N 509.368 4.957 30 40 KJEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(OCc3ccccc3)cc2)s1 97953064 XSKKJTFLXCVTPO-VWLOTQADSA-N 541.585 4.980 30 40 KJEB COc1cccc(NC(=O)C[C@H]2S/C(=N/S(=O)(=O)c3ccc(Cl)cc3)N(C3CCCCC3)C2=O)c1 101042506 PZBQQGYWXWPFDF-RTGZZVAKSA-N 536.075 4.699 30 40 KJEB O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl 101316085 AFVNAEJYYITICU-JLBSRVSVSA-N 534.284 4.600 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 107978433 HELWUIMKWKJEAA-QHCPKHFHSA-N 538.630 4.547 30 40 KJEB CCc1nnc(S)n1/N=C/c1cc(I)c(OCc2ccc(Br)cc2)c(OC)c1 408863357 NNNCAAKEQWKMSD-LSHDLFTRSA-N 573.254 4.966 30 40 KJEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Br)c2)nc1 408897872 JEHYOMIQCWHQDM-ZVBGSRNCSA-N 503.225 4.807 30 40 KJEB COCCCN1C(=O)/C(=C/c2ccc(OCC(=O)O)c(Br)c2)S/C1=N\c1ccccc1 408931361 KOCYRDVWCWVIPM-ZZSQQICMSA-N 505.390 4.553 30 40 KJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(I)c(OCc2ccc([N+](=O)[O-])cc2)c(I)c1 409124696 KFHVFOSXMSPZLY-IBGZPJMESA-N 702.239 4.847 30 40 KJEB CCN1C(=O)/C(=C\c2ccc(OCC(=O)OC)c(Br)c2)S/C1=N/c1ccc(OC)cc1 409231667 FGCPDCIGNKGMRS-DBPHPPTCSA-N 505.390 4.633 30 40 KJEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC(=O)N1CCOCC1 409286359 WALXHGFXKYEJQM-UHFFFAOYSA-N 617.928 4.989 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(O[C@@H](C)C(=O)O)c(I)c1 409292308 GDKYXUHSXNEVGX-JTQLQIEISA-N 696.077 4.665 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)OC)c(Br)c1 409332048 FTXKTNIJOVKMAZ-CYBMUJFWSA-N 551.235 4.697 30 40 KJEB N#Cc1ccccc1COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1Br 409370081 KRKMVRKFTDXYLZ-XKZIYDEJSA-N 540.439 4.949 30 40 KJEB CCOc1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)OC 1531303417 UEJTUTZPBBIREP-PBEVGHANSA-N 516.392 4.505 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(O[C@@H](C)C(=O)OC)c(OCC)c1 1531329296 PBNDXELGAGHPEM-ZKJHFGPLSA-N 550.837 4.986 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(N)=O)c(Br)c1Br 1531329301 QEVONNPHSVPDCE-AZLHWDLWSA-N 645.146 4.952 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2ccccc2OC)nc1C 1477079 FJQCSEYZWUNTDX-NRFANRHFSA-N 522.579 4.737 30 40 KJEB O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)cc1)N2)N1N=C(C(F)F)C[C@@]1(O)C(F)F 36011650 SXMDNLGPIURYOA-AJAPIDPKSA-N 513.801 4.618 30 40 KJEB COc1ccc(/C=c2\s/c(=C(C#N)\C(O)=N\c3cccc(C(F)(F)F)c3)n(-c3ccccc3F)c2=O)c(OC)c1OC 97981934 KBRBCBFKOKICLV-WKTYXOAHSA-N 599.562 4.874 30 40 KJEB O=C(C[C@@H]1S/C(=N/c2ccc(F)cc2)N(CCCN2CCOCC2)C1=O)Nc1cccc(Cl)c1Cl 97982057 WPTFNEUCDYLNFC-XITAALQNSA-N 539.460 4.815 30 40 KJEB CCOc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2Cc2ccc3c(c2)OCO3)cc1 100570936 BNJIJDBYYNSOOH-LKIAPMPTSA-N 547.589 4.673 30 40 KJEB C#CCOC(=O)c1cc(I)c(OCc2ccccc2Cl)c(I)c1 226361078 GMGVICIRXHOHGF-UHFFFAOYSA-N 552.533 4.918 30 40 KJEB C#CCOc1c(I)cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc1OCC 408787405 ZOTQKMJPEAMROP-CBIIRDDDSA-N 534.419 4.864 30 40 KJEB C=CCOc1c(I)cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC 408789805 LTVRHIXUHOKGMC-HXUWFJFHSA-N 543.357 4.606 30 40 KJEB C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccc(C)cc4)cc3)C2=O)cc1OCC 408821794 ASGRDJGJZJOMHL-KOEQRZSOSA-N 510.546 4.651 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)c(OCc2ccccc2F)c([N+](=O)[O-])c1 408939743 BNRXXRGVCNPLMI-LZKPAXCFSA-N 716.517 4.596 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC 409090895 RFMHYEOJWGWBOF-RYOBIWAXSA-N 600.096 4.557 30 40 KJEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)N(CC)CC)=C(C)N=3)cc1OCC 409096925 LNZVWRAVTNMCCJ-XKGHIZKOSA-N 566.123 4.721 30 40 KJEB CCOC(=O)COc1c(I)cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(CC)C2=O)cc1OCC 409153459 IDHJQRNGSBWEQT-ARHLOOPDSA-N 693.560 4.728 30 40 KJEB COc1cc(Cl)cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c1OCC(N)=O 409302652 DOUJELZHPYDFBD-UHFFFAOYSA-N 581.810 4.981 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OC(C)C 409305231 MMASHBVNZPKXQC-UHFFFAOYSA-N 524.169 4.808 30 40 KJEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(=O)OC(C)C 409308182 WNMWQTBJJJRBMN-UHFFFAOYSA-N 581.261 4.841 30 40 KJEB CCOC(=O)COc1cc(N(C)C)ccc1/C=N/n1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O 1531291289 JKILZRBBMNORKX-JZNDDVEWSA-N 529.435 4.563 30 40 KJEB CCOc1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(N)=O 1531342910 OSDAURNPIAKOIG-VHAYKOJPSA-N 580.277 4.580 30 40 KJEB CC(=O)C(=C\c1ccc(N(C)C)cc1)/C(C)=[N+](\C)C(=O)c1c(/[N+](C)=C(C)/C(=C/c2ccc(N(C)C)cc2)C(C)=O)ncn1C 1557564 OMDYDEGJQSOTRS-UHFFFAOYSA-N 596.776 4.875 30 40 KJEB Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Br)c2)ccc1OCC(C)C 9174650 KGXLBRHBAKYIPW-HSZRJFAPSA-N 515.448 4.932 30 40 KJEB COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@@H]1CCCO1)[C@H]2c1cc(OC)c(OC)c(OC)c1 59735192 UPMVENFFJFSXEN-GZGBDJLISA-N 563.647 4.805 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2cc(OC)c(OC)c(OC)c2)nc1C 97955212 QCFPXDOATKCVSL-HSZRJFAPSA-N 594.642 4.920 30 40 KJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(O)c(OCC)c1 101220597 OGAGRGOGVOQMSO-LGGPFLRQSA-N 551.636 4.749 30 40 KJEB CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1 102549612 RSJCONJNCJYWBW-JVZIKCOHSA-N 534.590 4.587 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(OC)cc2)nc1C 102891611 XRVNVMZUQVLCPW-JVZIKCOHSA-N 534.590 4.587 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 106519345 KYFGAPGFNURCGA-UHFFFAOYSA-N 571.526 4.699 30 40 KJEB CCOC(=O)COc1c(Br)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1Br 408931717 PIJKAVGVFSJUQQ-ZMOGYAJESA-N 526.225 4.741 30 40 KJEB C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1cc(Br)ccc1OC)C(C(=O)OC(C)C)=C(C)N=2 408952827 VYMVUJCXEKFCKL-PNZYDNNZSA-N 583.504 4.523 30 40 KJEB O=C(O)COc1c(Br)cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1Br 409066106 AMGJUZFTPQCGBU-UHFFFAOYSA-N 526.177 4.803 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC#N)c([N+](=O)[O-])c1 409310814 WRHHEURESMWLTO-UHFFFAOYSA-N 549.179 4.567 30 40 KJEB COc1cccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1O[C@H](C)C(=O)O 409327901 XVQXZRQGNOUMFR-OAHLLOKOSA-N 528.403 4.949 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O 1531326688 OQEGPRSZGACBAO-BTQGWNRHSA-N 551.781 4.797 30 40 KJEB CC[C@H](C)/C(NC(=O)OCc1ccccc1)=C(/O)N=C(CCC(=O)O)C(=O)N/C(C(=O)N[C](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1)=C(/C)O 1560405159 GEHGFUIXYQXAQS-CPWPALSTSA-N 816.719 4.784 30 40 KJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1OC 863439 GCCWDGOLMBAUPH-SIBVEZHUSA-N 506.555 4.925 30 40 KJEB CCC[C@@H](C)N1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N\c1ccc(OC)cc1 12650387 CEDYVZXBTXBRFW-XZIWVGPLSA-N 500.577 4.761 30 40 KJEB Cc1cccc(C)c1NC(=O)CN(CC(=O)Nc1c(C)cccc1C)[C@@H](C)C(=O)Nc1ccccc1C#N 13134527 FSRAIDQPEBOFGJ-QHCPKHFHSA-N 511.626 4.698 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3cccc([N+](=O)[O-])c3)c2c1 35164194 UZWKNOJYLZOJNX-QHCPKHFHSA-N 503.536 4.967 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C 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CCOC(=O)[C@H](C)Oc1cccc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c1 409318447 YFOMLXGSHGXQPX-CVEARBPZSA-N 500.393 4.885 30 40 KJEB C[C@H](Oc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1Cl)C(=O)O 1531157070 KGTUBAOHDXQWSQ-PFIBVJERSA-N 506.784 4.844 30 40 KJEB CCOc1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OC(C)=O 1531292336 MVGOLXDCTFMEIZ-CJCQAYSXSA-N 531.363 4.787 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@@H]1c1sccc1C 8416367 AITRTEHROQZDSF-JKFKMHIGSA-N 509.624 4.779 30 40 KJEB CCOc1cc(N2CC(=O)C(c3nc4ccc(C)cc4[nH]3)=C2N)c(OCC)cc1NC(=O)c1ccccc1 11990633 BTKSYQZQQFHQPV-UHFFFAOYSA-N 511.582 4.638 30 40 KJEB N#Cc1cc(C(=O)c2ccccc2OCC(=O)NC23CC4CC(CC(C4)C2)C3)cn(C2CCCCC2)c1=O 13099105 DYJXMFOUJCZNPM-UHFFFAOYSA-N 513.638 4.920 30 40 KJEB COc1ccc(/N=C2\C(=O)N(CN3CCN(c4ccccc4)CC3)c3ccc(Br)cc32)cc1 16216059 RICHDTSWTSYCDG-FVDSYPCUSA-N 505.416 4.705 30 40 KJEB COc1cccc([C@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3nc(C(F)(F)F)nn32)c1 22821986 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CC(C)c1ccccc1N1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 101316764 UQVXEUOFNCCMLY-FRPGVXQGSA-N 557.738 4.547 30 40 KJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1cccc([N+](=O)[O-])c1 102866558 NWDZXWTUOTZSGE-NPJIAGGLSA-N 509.603 4.702 30 40 KJEB COc1ccc(N2C(=O)[C@@H]3[C@@H]4C=C(C(=O)c5ccccc5)C=CN4[C@H](C(=O)c4ccc(Br)cc4)[C@@H]3C2=O)cc1 103549519 UNWJUYYXCJWMEJ-YAOOYPAMSA-N 583.438 4.836 30 40 KJEB COc1c(I)cc(I)cc1/C=C1/SC(=Nc2ccccc2)NC1=O 408718184 OWFSHXXSROHOJX-RIYZIHGNSA-N 562.170 4.796 30 40 KJEB C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC 408776478 OONUNWDGBAGQTD-YNMQQHPQSA-N 691.547 4.508 30 40 KJEB C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 408908086 DLFVVKLJWOWGBX-LMTOTAIGSA-N 635.561 4.780 30 40 KJEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Br)c1OCc1cccc(C(=O)O)c1 408929797 OGFTTXFKGOLVRF-DAZATKBVSA-N 505.390 4.657 30 40 KJEB COc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(Br)c(OCC#N)c(OC)c4)c(=O)n32)ccc1C 408986948 TXIPARZQBANLSR-FUFNRSNVSA-N 659.562 4.864 30 40 KJEB O=C(O)c1ccc(COc2c(I)cc(/C=N/N3C(=O)c4ccccc4C3=O)cc2I)cc1 408992678 AWJMEWGEUYRPLG-KBKYJPHKSA-N 652.182 4.803 30 40 KJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1O 409294205 AFSURXVGWMBOSS-UHFFFAOYSA-N 546.013 4.589 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1[C@H](C)NC(=O)c1ccccc1 409356054 DTZCNZYNVCZIOB-INIZCTEOSA-N 514.449 4.757 30 40 KJEB C#CCOc1c(Br)cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc1Br 409394107 VTRMHWKYTSEBQR-ZDLGFXPLSA-N 518.230 4.611 30 40 KJEB COC(=O)COc1c(I)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 1531219176 VSYFQEGNHCRLSV-RAWMCFOBSA-N 628.261 4.504 30 40 KJEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1O[C@@H](C)C(=O)OC 1531383064 WGNOTQBRDATXIS-VBICMNQQSA-N 505.958 4.938 30 40 KJEB CS(=O)(=O)c1ccc2nc(/N=C(\O)c3ccccc3NS(=O)(=O)c3ccc(Br)cc3)sc2c1 6146470 FGKRYSDBGUULEA-UHFFFAOYSA-N 566.480 4.899 30 40 KJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1cc(OC)ccc1OC 8837615 DSBDLTOOXRDIEY-CJJGVWJISA-N 510.631 4.645 30 40 KJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OC 9240550 DZEMVHFGOZSEAI-CJJGVWJISA-N 510.631 4.645 30 40 KJEB CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(CC)CC)c1 20324586 UYTYZALAHPQKLT-HHHXNRCGSA-N 522.642 4.947 30 40 KJEB COC(=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)c1ccccc1 85907132 PTNIEZIDVYVAQH-ZDTKZBDCSA-N 550.696 4.672 30 40 KJEB C=CCOc1c(I)cc(/C=C2/N=C(c3ccccc3)OC2=O)cc1I 100418890 NFZHVLVSUDQBQP-LFIBNONCSA-N 557.125 4.805 30 40 KJEB COc1cccc(NC(=O)C[C@@H]2S/C(=N/S(=O)(=O)c3ccc(Cl)s3)N(c3ccccc3)C2=O)c1 100975593 WNFDAAZHHXFRNR-WAVOGARWSA-N 536.056 4.632 30 40 KJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc([N+](=O)[O-])cc1 102711462 VIKJWBUDKTXGTJ-IUKMQXEJSA-N 502.523 4.550 30 40 KJEB 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O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccccc2Cl)/C1=C(\O)c1ccc(Br)cc1 101062511 APAPPBFGILMTFK-YDJIHCHBSA-N 500.780 4.811 30 40 KJEB COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc(OC)c1OC 102646333 QXMZGUHXPYQOFR-ROBPHKHBSA-N 529.589 4.700 30 40 KJEB Fc1ccc(COc2c(Br)cc(/C=N/Nc3nc(N4CCCC4)nc(N4CCOCC4)n3)cc2Br)cc1 150373764 NNJGWMDMBWBJPQ-WKULSOCRSA-N 635.336 4.998 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3OCc3ccc(C#N)cc3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409034988 IQBSAFMZPWYQAZ-FWWOIACNSA-N 702.185 4.853 30 40 KJEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cc(I)c(OCc2ccc([N+](=O)[O-])cc2)c(I)c1 409080249 MMJCCFKZCAGYFK-HHFHITSDSA-N 695.251 4.770 30 40 KJEB C=CCOc1c(I)cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OCC 409232945 TWGIAQYTBFXULP-XDHOZWIPSA-N 518.351 4.656 30 40 KJEB CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1O[C@H](C)C(=O)O 409278752 DZZKXTCMIMOQLQ-CQSZACIVSA-N 516.392 4.589 30 40 KJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c(I)c1 409302924 FWQHDZSZMAYJSJ-UHFFFAOYSA-N 551.182 4.672 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)OC)c(Cl)c1Br 409319881 NDUGPYBBTUBOPK-UHFFFAOYSA-N 601.679 4.970 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(=O)OC(C)C 409321260 SIBLAPWDUNBSGD-UHFFFAOYSA-N 543.462 4.780 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O 409324355 SFXMFSUVURQSNY-NWDGAFQWSA-N 551.781 4.968 30 40 KJEB COc1ccc(CN2C(=O)[C@@](NC(=O)c3ccc(OC)c(OC)c3)(C(F)(F)F)C(C(=O)c3ccccc3)=C2C)cc1 1886395 GBVYZFDFHRRMQU-GDLZYMKVSA-N 568.548 4.943 30 40 KJEB C=CCNC(=S)NNc1nc2c(c(=O)n1-c1ccc(OC)cc1)C1(CCCCC1)Cc1ccccc1-2 1889156 ZAAZTGGCNWIMKF-UHFFFAOYSA-N 501.656 4.643 30 40 KJEB COc1ccc(CCN2C(=O)[C@@](NC(=O)c3ccco3)(C(F)(F)F)C(C(=O)c3ccccc3)=C2C)cc1 2428969 JKRIVRFJEBCCMO-AREMUKBSSA-N 512.484 4.561 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(F)cc1 8416175 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PRCRZWIXXLUTDS-ZXGJNYTGSA-N 545.390 4.793 30 40 KJEB Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)c(C(F)(F)F)c2)cc1 32508010 FSQNJLGRIHDTPB-JUPIIPBASA-N 502.967 4.511 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc([N+](=O)[O-])cc4)[C@H]3c3cccc([N+](=O)[O-])c3)c2c1 59091442 IPBSXENLRVAURS-RUZDIDTESA-N 542.504 4.814 30 40 KJEB COC(=O)c1ccc([C@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1 101212747 PKRKTNPKYXZVSU-BTYSJIOQSA-N 563.647 4.820 30 40 KJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 102523900 SCJYKCMXCMHZPV-MNOIWJKESA-N 526.633 4.962 30 40 KJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1OC 102860161 WISDKELRKFWYSV-ZHHPLPSFSA-N 523.383 4.873 30 40 KJEB COc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(Cl)c1OCc1ccccc1C#N 205704895 UDCSAUAURCNVMG-KEBDBYFISA-N 500.960 4.787 30 40 KJEB COC(=O)[C@]1(C#N)[C@H](c2ccc(OC)cc2)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@H]21 247820051 HOGUAOHMZSOHRS-OSSDZZHWSA-N 509.518 4.537 30 40 KJEB CCOc1cc(/C=C2/SC(=Nc3ccc(Br)cc3)NC2=O)cc(Br)c1OCC(=O)O 408750229 YHWJWGBYNIBELD-CXUHLZMHSA-N 556.232 4.965 30 40 KJEB C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)cc1OCC 409035039 OXLJTUHTMPLJHK-XQNWCSQWSA-N 595.117 4.651 30 40 KJEB COCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC(=O)O)c(OC)c2)C2=C1CC(C)(C)CC2=O 409072503 SGPCWASCFAKWHB-UHFFFAOYSA-N 525.642 4.881 30 40 KJEB 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(Cl)cc1 409088982 LHXMCWVDQAEWCD-IWHIMZIYSA-N 588.829 4.919 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc1Br 409141164 HRHGPZNSYPNNIV-LICLKQGHSA-N 606.267 4.683 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2cccc(C(=O)O)c2)c([N+](=O)[O-])c1 409291295 AOTGEIYZQWJQRZ-UHFFFAOYSA-N 551.353 4.789 30 40 KJEB COC(=O)[C@H](C)Oc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1Br 409292805 VSQPMVGKXQWGDM-ZDUSSCGKSA-N 551.235 4.867 30 40 KJEB C=CCOc1c(OC)cc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc1OC 409332188 KNMYHVGKMNGBIC-UHFFFAOYSA-N 500.393 4.966 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(O[C@H](C)C(=O)O)c(OC)c1 1531161993 PELOTWASQVLYMA-BTQGWNRHSA-N 522.783 4.508 30 40 KJEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1OC(C)=O 1531383918 SKLZUGUWDXNAEW-JFLMPSFJSA-N 553.356 4.874 30 40 KJEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Oc4ccccc4)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 2592350 FIGYYSYVAUBMES-HDFSHUSISA-N 568.651 4.774 30 40 KJEB COc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 6907002 OESFJFRMWKHSAP-MTDXEUNCSA-N 577.602 4.916 30 40 KJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 9462464 CQWNCGNCHRIIOX-RUZDIDTESA-N 502.523 4.707 30 40 KJEB CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(=O)OCC)cc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 97960374 NNZWRKGVUMZEJB-GUNNUQNISA-N 603.653 4.929 30 40 KJEB O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 101311798 RXNUSZKHJWVMDV-IIVWKTABSA-N 536.519 4.958 30 40 KJEB CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCc1ccccc1C#N 101375921 SAZJHINSIPUKNU-LPYMAVHISA-N 546.377 4.965 30 40 KJEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O 106323660 ILICOMZEZYIMSN-ABBNRAPFSA-N 546.689 4.755 30 40 KJEB C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 108165598 VMPSGHDTIWCJOK-PKNBQFBNSA-N 562.479 4.849 30 40 KJEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)c(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1 150385118 XDULVWUUCVMHFF-GUBAARJWSA-N 742.815 4.506 30 40 KJEB Cc1c(Cl)cccc1-n1c(=O)/c(=C\c2cccnc2)s/c1=C(/C#N)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 150466872 QKNXUYLBLKWODN-BFOMMTNLSA-N 632.189 4.693 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Cl)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 408916844 ZTDUJXSBPVSFKT-AHQATDLNSA-N 630.122 4.899 30 40 KJEB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2c(OCc3ccccc3C#N)ccc3ccccc23)C1=O 409248842 ROESLJDBEOGLJE-WGOQTCKBSA-N 532.556 4.830 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Br)cc1OC 409279440 IVRZTFQWADLVGW-ZDUSSCGKSA-N 581.261 4.705 30 40 KJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O 409289686 HPXPYHBDHZZORT-NSHDSACASA-N 537.754 4.578 30 40 KJEB COC(=O)COc1c(OC)cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409304071 PPYAJVITRVOKIZ-UHFFFAOYSA-N 562.922 4.814 30 40 KJEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc(I)c(O)c(I)c1 409401148 CHSQIYGPXWSXOH-UHFFFAOYSA-N 593.162 4.861 30 40 KJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1cc(Br)c(O)c(OC)c1 1438836 QVLSFGNQAIAMJT-PSLXWICFSA-N 528.399 4.707 30 40 KJEB C=CCN1C(=O)/C(=C/c2ccc(OC)c(OCCCC)c2)S/C1=N/S(=O)(=O)c1ccc(F)cc1 8834094 NZBHZGMQLDFDQT-SGXAETBLSA-N 504.605 4.860 30 40 KJEB C=CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl 14134201 CCTGTQFYBVFUFN-OAHLLOKOSA-N 504.443 4.670 30 40 KJEB O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 32506521 HQQLCOQEHDXSKX-NTSPPMLYSA-N 508.465 4.639 30 40 KJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl 95483802 NDZVGBWUYUMDJJ-JOCHJYFZSA-N 510.934 4.512 30 40 KJEB CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)O)[C@H](O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C 118918244 QMTROCXDTJEAQE-VLIRSEPQSA-N 550.696 4.830 30 40 KJEB C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 223228742 KROBXNYOOOACGN-YTTGMZPUSA-N 631.726 4.956 30 40 KJEB CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C/NN2CCN(C3CCCC3)CC2)C(=C4O)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 306122936 RISDZDVHYCURHD-YOCSBHJWSA-N 877.045 4.739 30 40 KJEB in-vitro C=CCOc1cccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 408630136 OENDIYICWLYNHN-UHFFFAOYSA-N 517.003 4.756 30 40 KJEB CCOC(=O)COc1c(Cl)cc(/C=C2\SC(Nc3ccccc3)=C(C(=O)OCC)C2=O)cc1OC 409000674 ZLUYMVNHUMYHTG-UYRXBGFRSA-N 517.987 4.834 30 40 KJEB CCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccccc3C#N)c(OCC)c2)C1=O 409045336 GHESRGLOAWYRNP-RGVLZGJSSA-N 545.411 4.898 30 40 KJEB C#CCOc1c(Br)cc([C@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1OCC 409121453 WZRRLJUKHZFVOK-OAQYLSRUSA-N 526.383 4.925 30 40 KJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCc1ccccc1F 409281994 NSNSFQLAKLXLKP-UHFFFAOYSA-N 541.333 4.985 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@H](C)C(=O)O)cc1Br 409301454 FTXQORCFJACQQX-GFCCVEGCSA-N 567.234 4.617 30 40 KJEB O=c1c2ccccc2nc(O)n1N=Cc1cc(I)c(OCc2ccccc2)c(I)c1 409363383 WKTWPLVZDYZRTI-UHFFFAOYSA-N 623.188 4.773 30 40 KJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cccc(OCc2ccc(Br)cc2Br)c1 409408578 YOIIESBGZZUVCN-LATRNWQMSA-N 530.216 4.932 30 40 KJEB COC(=O)c1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3cc(OC)c(OC)cc3OC)CC(=O)O4)C2=O)cc1 1081801596 XFQGYLRGVLTYIA-AZCDICLMSA-N 516.502 4.556 30 40 KJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1coc2ccc(Cl)cc2c1=O 1434768 OCCUJEQOXFARHJ-IVCQMTBJSA-N 505.954 4.990 30 40 KJEB COc1ccc(/C=N/OCc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@@H]4c2ccccc2)cc1 2418128 JOGPKEZYFZECLH-OVNXQDIVSA-N 509.566 4.851 30 40 KJEB CCN1C(=O)/C(=C/c2cc(OC)c(N3CCCC3)cc2OC)S/C1=N\c1ccc(N2CCOCC2)cc1 5947807 SKJNYNLWJAYONR-BGTPXQLESA-N 522.671 4.765 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@H]1c1ccc(OCC)cc1 8416329 DHQVISDCYSOTCY-CAVYSCNFSA-N 533.621 4.808 30 40 KJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)c(C)c1 9994473 XGUUHWADBXGHLM-RUZDIDTESA-N 511.018 4.514 30 40 KJEB O=C(C[C@H]1S/C(=N/S(=O)(=O)c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(Cl)cc1 12042555 FFCXSZXBVDEEOP-UAPGPWSHSA-N 500.001 4.562 30 40 KJEB CCc1ccc(N2Cc3ccccc3/C2=N\C(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)cc1 12617311 UAARTBMIOVTEOJ-UOJOKPEFSA-N 517.651 4.654 30 40 KJEB COc1ccc(CCC(=O)N[C@@]2(C(F)(F)F)C(=O)N(Cc3ccc(OC)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 97954573 SYIPGWGVEIWALE-MUUNZHRXSA-N 544.570 4.739 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccn(-c5ccc(Br)cc5)c4)c(=O)n32)cc1 408854433 FTBHPEAZPIOCOC-DBXPASCUSA-N 604.526 4.916 30 40 KJEB CCOc1c(I)cc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)cc1OC 408892931 ARGZVFMHNVIDIV-UHFFFAOYSA-N 551.421 4.758 30 40 KJEB CCOc1cc(/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 409048422 SWYGYCHKUUKCOV-DNDXWANTSA-N 613.408 4.564 30 40 KJEB Cn1c(O)c(C(c2cc(Br)c(OCc3ccccc3C#N)c(Br)c2)c2c(O)n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S 409072861 NUBQCKHEDCOMTB-UHFFFAOYSA-N 721.453 4.787 30 40 KJEB O=C(O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O 409304697 KQFHDDYYXURAQA-UHFFFAOYSA-N 518.869 4.717 30 40 KJEB CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(=O)N1CCOCC1 409311679 HBWIMKINVLPQSF-QGZVFWFLSA-N 605.917 4.844 30 40 KJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC 6240091 DPABQDBOYNQJOA-SANMLTNESA-N 503.551 4.542 30 40 KJEB CCOC(=O)[C@@](O)(c1ccc(NC(NC(=O)OC(C)C)(C(F)(F)F)C(F)(F)F)c(C)c1)C(F)(F)F 8445379 CIKSKVKZCKCGIK-HNNXBMFYSA-N 528.368 4.675 30 40 KJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@@H]1c1cccc(Br)c1 8922754 TWCRTXBREIAGOK-WOOAAIBNSA-N 506.466 4.676 30 40 KJEB C=CCOc1ccc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc1I 59136073 BHSCRSNXEIVQSE-JLHYYAGUSA-N 508.312 4.667 30 40 KJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1 94988282 BSOXQBJYDQLYJH-SIBVEZHUSA-N 501.583 4.664 30 40 KJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 97952670 NAOXNQZKCFCIKX-QHCPKHFHSA-N 545.529 4.767 30 40 KJEB COCCN1C(=O)[C@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)S/C1=N\c1ccc(SC(F)F)cc1 97982100 SKQKZRBSCMGLQA-FGGSVNHKSA-N 540.570 4.525 30 40 KJEB C#CCOc1c(I)cc(/C=C2/S/C(=N\c3ccccc3)N(CCOC)C2=O)cc1OC 100275228 HUBRQYBRRYNYRJ-PXFLKNCJSA-N 548.402 4.562 30 40 KJEB CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1OC 102656110 POIHTNUVGJYGGH-DFXXOVSGSA-N 561.635 4.744 30 40 KJEB CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccs3)C2)[C@H]1c1cccnc1 103014900 NHHJQWSBYPECPF-TUACAJSNSA-N 543.645 4.670 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl 112265440 LAANMVBGLOXJJX-AWEZNQCLSA-N 548.452 4.779 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)OCC)cc1Br 409303192 MCYMYOHQZICQMP-UHFFFAOYSA-N 581.261 4.707 30 40 KJEB C=CCOc1c(OCC)cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409318242 ULJYOAHHEQRMHA-UHFFFAOYSA-N 515.364 4.865 30 40 KJEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC(=O)Nc1ccccc1C 409353098 GOPZOLLBIGDZLM-UHFFFAOYSA-N 571.815 4.735 30 40 KJEB C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409362934 HLSIRDCMIRLNOL-AWEZNQCLSA-N 513.048 4.949 30 40 KJEB CC(=O)OC[C@H]1O[C@@H](n2c3c(c(-c4ccc(Cl)cc4)c(C#N)c2=S)CCCC3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 5956104 LKXWCEZCJGQEEH-XZTKVPSQSA-N 631.103 4.544 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OCC 20280722 INSFIEHGVFYDKZ-AREMUKBSSA-N 510.631 4.801 30 40 KJEB Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)c(C(F)(F)F)c2)cc1 32508013 FSQNJLGRIHDTPB-BEGJPEKJSA-N 502.967 4.511 30 40 KJEB COc1ccc(OC)c([C@@H]2C(C(=O)Cc3ccccc3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)c1 35164329 UCJIJLAUHGQETE-GDLZYMKVSA-N 526.589 4.944 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2cccc(OCC=C)c2)nc1C 53336577 SIAXTARDZZRDJJ-XMMPIXPASA-N 574.611 4.913 30 40 KJEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 97954055 OMZKMPHQCCMVTN-HSZRJFAPSA-N 532.574 4.773 30 40 KJEB CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)c1 97967609 XPIVCKOIRANQGS-QHCPKHFHSA-N 564.616 4.971 30 40 KJEB CC1(C)C[C@@H]([C@H](CC(=O)O)NC(=O)CO/N=C2/C=C3CC[C@H]4[C@@H]5CC[C@@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)CCO1 118918737 NPOPXVKWJITPDM-KQWAFXPGSA-N 544.733 4.847 30 40 KJEB 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(Cl)c1 245229284 SNVMRGURXROUQP-BJJHYZPOSA-N 584.547 4.731 30 40 KJEB O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3[C@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1 252441417 UNYRSYNWGCAYEB-XDZVQPMWSA-N 598.409 4.735 30 40 KJEB COC(=O)COc1c(Br)cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1Br 408792899 MEYLHPFTPIZTBK-KRWCNVTBSA-N 584.242 4.695 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(C(C)(C)C)cc4)c(=O)n32)cc1 408842780 BHGYYSMBHMOQMI-MBXGISOLSA-N 516.663 4.661 30 40 KJEB COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)cc(Br)c1OCC(=O)O 408868891 OBDOTHDZMHSLCR-PXNMLYILSA-N 511.781 4.775 30 40 KJEB 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(OCC)c1 408948019 KBITVIZUOZDWIS-RHJSPPDHSA-N 678.142 4.710 30 40 KJEB COc1cc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)ccc1OCc1ccc(Br)cc1 408974921 FUHUFIJNTHHXNV-UXHLAJHPSA-N 590.482 4.670 30 40 KJEB COc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc(I)c1OS(=O)(=O)c1ccccc1 409075382 XXDUQFJSADERFB-UHFFFAOYSA-N 677.513 4.956 30 40 KJEB COc1ccc(N=C2NC(=O)/C(=C\c3ccc(C(=O)OCC(=O)Nc4ccc(C)cc4)cc3)S2)cc1 409204503 HJXXMVVVTYOVHJ-HZHRSRAPSA-N 501.564 4.691 30 40 KJEB CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc(Cl)c1OCc1ccccc1C#N 409242987 XHHKMUIRLBYBER-YDZHTSKRSA-N 560.994 4.729 30 40 KJEB COc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)O 409295651 FWKQXPSDRXSVKD-UHFFFAOYSA-N 578.375 4.935 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)OC(C)C)c(OC)c1 409325094 WYIAZQCXQKJPQB-INIZCTEOSA-N 560.445 4.902 30 40 KJEB CCOC(=O)c1ccc(N2C(=O)[C@@](NC(=O)c3ccc(C)cc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 3629229 BGKJSBWTEMPVKA-HHHXNRCGSA-N 528.527 4.893 30 40 KJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1OC 102540609 RFPCUFHFQCQRKT-SBXHHDGASA-N 501.023 4.901 30 40 KJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@@H]3c3ccc([N+](=O)[O-])cc3)cc2)c1 102708538 UAUSAGUJGDKBJU-UUALVTFQSA-N 529.593 4.856 30 40 KJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1C 102878217 DCAROOLNIOJCSO-CJJGVWJISA-N 540.657 4.573 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC#N)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 409037661 YETKCEWZASWOJR-SUAMDDGLSA-N 670.582 4.658 30 40 KJEB COc1c(I)cc(I)cc1/C=N/NC(F)(F)C(F)(F)C(F)(F)F 409038826 FRZVATTZFJIUQY-IPBDZQFASA-N 569.984 4.618 30 40 KJEB CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)ccc1OCc1ccc(C#N)cc1 409045225 IBDJWEHDFHEIBE-JLHDDXNDSA-N 579.678 4.648 30 40 KJEB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccccc3C#N)c(Br)c2)C1=O 409236314 DRSUDQVTBHFKBC-ZVHZXABRSA-N 559.420 4.994 30 40 KJEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Br)c(OCc2ccccc2Cl)c([N+](=O)[O-])c1 409356605 HWFGILBLONBRAN-UHFFFAOYSA-N 529.734 4.887 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(Br)cc1C 409362806 GRGYVEOYUKHKOL-UHFFFAOYSA-N 534.867 4.849 30 40 KJEB C=CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1OC 409381009 QTDSYRFVUADLDT-BKUYFWCQSA-N 543.439 4.644 30 40 KJEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1OCC#N 409405029 SHXTZVHACUNBBI-UHFFFAOYSA-N 550.356 4.851 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OCC)c(O[C@@H](C)C(=O)OCC)c([N+](=O)[O-])c1 1531292524 QPKHMDDISKPXPN-FYDYWCEBSA-N 575.416 4.631 30 40 KJEB COc1cc(-c2c(C#N)c(N)nc(SCC(=O)C34CC5CC(CC(C5)C3)C4)c2C#N)cc(OC)c1OC 19851934 JBMBGPROXYIXFH-UHFFFAOYSA-N 518.639 4.978 30 40 KJEB CCN1C(=O)/C(=C/c2cc(OC)c(OCC(=O)O)cc2Br)S/C1=N/c1ccc(OC)cc1 100260125 ZTSGVWKOZACIKI-CIAFGHONSA-N 521.389 4.554 30 40 KJEB O=C1C(=O)N(c2ccc3n[nH]c(C(=O)O)c3c2)[C@@H](c2cc(Br)cs2)/C1=C(\O)c1ccccc1 102762830 JKVQCIJCSZQEOW-ZMESVYRVSA-N 524.352 4.711 30 40 KJEB CC(=O)O[C@H]1C[C@@H](O)C(C)(C)[C@@H]2C[C@@H](OC(C)=O)[C@@]3(C)C4=CC[C@H]([C@H](CO)C[C@H](O)[C@@H]5OC5(C)C)[C@]4(C)CC[C@H]3[C@@]12C 253500659 HWMGIUOYPRKTIB-DYURBVCCSA-N 590.798 4.573 30 40 KJEB biogenic,in-vitro COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCc1ccccc1Cl 408724281 JMBDLRCVVFODCZ-FWRQTWECSA-N 515.791 4.831 30 40 KJEB C#CCOc1c(I)cc([C@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OCC 408849259 ZGVLWBBZGCWDSH-QFIPXVFZSA-N 569.395 4.833 30 40 KJEB COc1ccc(CN2C(=O)/C(=C/c3ccc(OCC(=O)O)c(OC)c3)S/C2=N/c2ccccc2)cc1 408917759 AWDIBQUZMPCHEA-ZKEFIBFISA-N 504.564 4.971 30 40 KJEB C=CCc1cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccccc1 408943407 FQCRFHFKHSSKHD-RROMOJCZSA-N 614.699 4.515 30 40 KJEB CN(C)c1ccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(CCCN3CCOCC3)C2=O)cc1 408961397 SNZWNJAPSNVTJB-NDFXULMZSA-N 515.683 4.870 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(I)c(OCC)c(OC)c2)C1=O 409052305 JGLNQGMADWFQOC-AQTBWJFISA-N 579.412 4.560 30 40 KJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc(OCC)c1OCC 409199539 OMGIPSOHIRSNBV-NCELDCMTSA-N 535.666 4.598 30 40 KJEB CCOc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)ccc1OCC(N)=O 409299604 UKAOJWUFYNPQDX-UHFFFAOYSA-N 516.941 4.608 30 40 KJEB CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)ccc1O[C@H](C)C(=O)OC 409306566 QXUTZSBKLUTBCK-OAHLLOKOSA-N 516.392 4.504 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1O[C@@H](C)C(=O)OC 409321590 GWLIFCMDGIBTCR-ZDUSSCGKSA-N 536.810 4.596 30 40 KJEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC(=O)Nc1ccccc1F 409354078 XRVDNYLIRHYKHX-UHFFFAOYSA-N 575.778 4.565 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(O[C@H](C)C(=O)O)c([N+](=O)[O-])c1 1531226838 IDQIMUGNFHUGTC-BTQGWNRHSA-N 551.781 4.797 30 40 KJEB Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(O)cc1 9312001 IJXFVKSBCORHIW-HHHXNRCGSA-N 500.595 4.810 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(C)cc1 9993443 UZRYBMUHEOUWNY-RCXJIHSJSA-N 503.595 4.718 30 40 KJEB CC(C)c1ccc2c(c1)/C(=N\Nc1ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc1[N+](=O)[O-])C(=O)N2 12651660 YQMHBOXLDJARLT-UHFFFAOYSA-N 513.963 4.941 30 40 KJEB COc1cc(/C=C2\C(=O)N(c3cccc(Br)c3)N=C2C)cc(Br)c1OCC#N 13914083 WCRRAHKNHDTYAJ-PXNMLYILSA-N 505.166 4.929 30 40 KJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(SC)cc1 19881858 RAAIQOCQOWLLML-HRFSGMKKSA-N 523.651 4.977 30 40 KJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(C(O)(c5ccccc5)c5ccccc5)CC4)[C@H]3C[C@@H]12 20113335 PYKVYGKLIKJSNV-UJPMWDSZSA-N 500.683 4.812 30 40 KJEB biogenic CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)ccc1OCCC(C)C 97970007 MIHNDVISSRTEIB-MUUNZHRXSA-N 552.668 4.811 30 40 KJEB CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(N/N=C(C#N)/C(O)=N/c2ccccn2)cc1 97982645 NMNKQIUFGMFEDE-MTDXEUNCSA-N 543.403 4.623 30 40 KJEB Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(Br)c1 102169126 BMRSNHBXSHEJHH-CZNAVJSXSA-N 571.512 4.936 30 40 KJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2ccc(OC)c(OC)c2)nc1C 102484171 RBVIGGXCKNOMBW-LFVOPCPISA-N 528.970 4.535 30 40 KJEB COc1ccc(N2C(=O)[C@H]3[C@@H](C(=O)c4ccc(OC)c(Br)c4)N4C=CC(C(=O)c5ccccc5)=C[C@@H]4[C@@H]3C2=O)cc1 103562672 PSZJESILQDUURU-NXBJLNSTSA-N 613.464 4.844 30 40 KJEB COC(=O)c1ccccc1-c1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)o1 104364362 JKWADFWQMNMFOF-LKULFIKXSA-N 502.526 4.959 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2cc([N+](=O)[O-])c(Cl)cc2Cl)o1 408947782 JQNXKQSHEDOKBM-NHFFCBNJSA-N 648.456 4.682 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(Cl)c(OCC#N)c(OC)c4)c(=O)n32)cc1 408951543 USGIRIHKSCOKJF-FHMSYZJOSA-N 615.111 4.837 30 40 KJEB 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(I)c1 408954871 PPFBTKXDADLCGH-DUEWUTTHSA-N 870.435 4.694 30 40 KJEB COc1cc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc(Br)c1OC 409143068 MSSVEMVEPPNSRB-MTCHKFKRSA-N 517.379 4.692 30 40 KJEB C#CCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1I 409172325 CKKRSSONNLUNSE-WQRHYEAKSA-N 674.254 4.591 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@H](C)C(=O)OC)c(OC)c1 409323288 NEYIKFAIONFYLP-HUUCEWRRSA-N 546.418 4.512 30 40 KJEB CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 409366936 XTIZLJGZLJKVMK-VAWYXSNFSA-N 541.102 4.824 30 40 KJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 781372 KMEHLAPSAJMZBM-GYCJOSAFSA-N 512.946 4.800 30 40 KJEB Cc1c(/N=C(\O)c2c(NS(=O)(=O)c3ccc4c(c3)OCCO4)sc3c2CCCC3)c(=O)n(-c2ccccc2)n1C 6146520 UNWADJLUASDZOX-UHFFFAOYSA-N 580.688 4.633 30 40 KJEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccc(C(C)C)cc3)oc12 8919028 RIKMLLRSNYPHSY-CJJGVWJISA-N 518.610 4.709 30 40 KJEB COc1ccc(CN2C(=O)[C@H](CC(=O)Nc3ccc(C(=O)O)cc3)S/C2=N\c2ccc(F)cc2)cc1 9850171 SGHQWCMNUZNEMZ-RPHWMWBOSA-N 507.543 4.693 30 40 KJEB CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(CS(=O)(=O)O)c(CS(=O)(=O)O)c2)cc1 72099821 UTFSODSDSZXJSJ-UHFFFAOYSA-O 573.757 4.730 30 40 KJEB in-vitro C/C(=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl)c1ccc(N2CCOCC2)cc1 102982673 QIBLBAYDYPOPJS-YZSQISJMSA-N 530.006 4.722 30 40 KJEB COc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 105518015 SPMDQFNVIDXFCB-RPPGKUMJSA-N 521.511 4.836 30 40 KJEB C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c1 408843318 FJUUMWPDZXRBSZ-PCJRJIAFSA-N 551.668 4.837 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(-c5ccc(C(=O)O)c(Cl)c5)o4)c(=O)n32)cc1 408850344 LVMOHOWIERZVDR-ZGOFBEGVSA-N 605.068 4.975 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccccc1OCc1ccc(Br)cc1 408947444 JISHBVUCGHLKMD-QPFMNXPFSA-N 653.530 4.549 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCc2ccccc2F)c(OC)c1 408948869 KYRWQKKMFZVRPP-PZTKYJRTSA-N 701.546 4.696 30 40 KJEB COc1cc(C=Nn2c(C(C)C)nc3ccccc3c2=O)ccc1OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1 409135757 QZRKMMJHYDZZNT-CWCYOQKUSA-N 512.522 4.938 30 40 KJEB CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(Cl)c1OCc1ccccc1C#N 409202619 SFCCFSGGJPFQRV-FSJBWODESA-N 548.958 4.860 30 40 KJEB CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1O 409275082 HYHQCVGVPPJOSC-UHFFFAOYSA-N 556.198 4.874 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)O)cc1Br 409320243 CKVOGWSGECOVKT-GFCCVEGCSA-N 567.234 4.789 30 40 KJEB Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1 409390429 FIKUFCMCCMIHDP-JVWAILMASA-N 517.545 4.606 30 40 KJEB C=CCc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)O 1531157147 YXEHZCNZIRVNCZ-WKIKZPBSSA-N 528.403 4.539 30 40 KJEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OC(=O)c1ccccc1I 6906876 YAEHLCUANBGECS-FSJBWODESA-N 562.276 4.781 30 40 KJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 97953987 JFVHWITURIVVTQ-QHCPKHFHSA-N 545.529 4.767 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(Cc4ccccc4C#N)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)cc1 100618680 BVXXMSPHVDSUSQ-QQMBNGEASA-N 588.689 4.682 30 40 KJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 102536883 GENQBZICDMCHGJ-JBCNATCCSA-N 505.483 4.979 30 40 KJEB COc1cc([C@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCCn2ccnc2)ccc1O 102553990 IRUZXMBPBXMCLS-MIOXIQPJSA-N 553.615 4.997 30 40 KJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(Br)cn3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 102604625 HNPFUMDOLRYYIX-JBCNATCCSA-N 524.327 4.777 30 40 KJEB CCCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N\c1ccc(OC(F)F)cc1 102961942 GQHVDXGSTVYUMI-UEAMBXKFSA-N 508.503 4.575 30 40 KJEB C=CCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccccc3Cl)c(OC)c2)C(=O)NC1=S 408902103 GDNPWKORUXGCCN-DHDCSXOGSA-N 521.820 4.503 30 40 KJEB Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Br)c(OCC#N)c(Br)c3)C2=O)cc1Cl 408983705 NOQJQNXIFZIXCA-MLPAPPSSSA-N 553.594 4.742 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(OC)c(OC)cc2Br)C1=O 409051898 OHWUQBWHHHAOFQ-ODLFYWEKSA-N 532.412 4.636 30 40 KJEB O=C(O)COc1c(Br)cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1I 409074181 SJTQCVXZWVMVHK-GEVRCRHISA-N 588.074 4.890 30 40 KJEB C=CCOc1c(I)cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc1OCC 409090185 MCBWYBQNGQCRFZ-RQNDZEIBSA-N 531.437 4.635 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cccc(C(=O)OC)c2)c1C 409279928 AFXZHRLUYIHZHT-UHFFFAOYSA-N 507.388 4.798 30 40 KJEB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1OCc1ccc(F)cc1 409399179 GGBYYARFHGLDLK-XKZIYDEJSA-N 520.513 4.614 30 40 KJEB C#CCOc1c(Br)cc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc1OC 1531100038 ROQGNHIEDOSKDU-DHRITJCHSA-N 533.220 4.777 30 40 KJEB Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc2ncc(Br)cc2Br)n1 712118 HNJLYHCAEYVVJL-UHFFFAOYSA-N 510.133 4.931 30 40 KJEB COc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 1413329 DAXVLLOEAOHABA-SANMLTNESA-N 503.551 4.542 30 40 KJEB CCOC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1cccnc1 1423057 WIVHDWYIXSYMES-CAVYSCNFSA-N 585.632 4.757 30 40 KJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1 1450195 UVZZYJYXPQBMNM-OAQYLSRUSA-N 522.535 4.707 30 40 KJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(COc2cccc(Br)c2)c1 2792925 OEKMISGXZVMBOC-OAQYLSRUSA-N 514.372 4.501 30 40 KJEB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3ccccc3C#N)n2-c2ccccc2)c1 3265978 DTOIDEIDJXAGGO-UHFFFAOYSA-N 546.678 4.567 30 40 KJEB COc1ccc(CN2C(=O)C[C@H](C(=O)Nc3ccc(C(=O)O)cc3)S/C2=N\c2ccc(F)cc2)cc1 12628521 DZQTXPSGBQPGBO-DSWYMIRZSA-N 507.543 4.693 30 40 KJEB CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 20230179 DWHCXDRGWFBTRI-JOCHJYFZSA-N 501.421 4.766 30 40 KJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)c(C)c1 21486996 XYBHSFSTYVMVGX-RUZDIDTESA-N 513.034 4.738 30 40 KJEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccc(N(C)C)cc3)cc2)c1 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CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C(=O)c4ccc(Cl)cc4)N4C=CC(C(=O)c5ccccc5)=C[C@@H]4[C@@H]3C2=O)cc1 253486995 CDSGCMRIHZXVSV-UNFRKHOWSA-N 550.998 4.921 30 40 KJEB 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 409036655 LENVIKVGVKDKOD-MFCBUNOESA-N 613.132 4.821 30 40 KJEB C=CCOc1c(I)cc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc1OCC 409076848 CMWZCHVXFLVRGZ-AQTBWJFISA-N 526.440 4.987 30 40 KJEB C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc(I)cc3)c(OC)c2)C1=O 409125358 FAHQOXJMGMMJTB-LICLKQGHSA-N 569.193 4.720 30 40 KJEB Cc1ccc(NC(=O)COc2cccc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c2)cc1 409283714 SQZDQBXMMNPQHS-UHFFFAOYSA-N 505.372 4.676 30 40 KJEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)c1OCC(=O)N1CCOCC1 409300006 TWGDLGBOZOOYDT-UHFFFAOYSA-N 597.510 4.725 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(=O)O)c(OC)c1 1531255096 ZCGULBYQEFMLGM-OPEKNORGSA-N 567.234 4.618 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(=O)OCC)c([N+](=O)[O-])c1 1531325621 XPBFZNWCTHFBLR-RPPGKUMJSA-N 610.259 4.996 30 40 KJEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1 3322537 RCCGLPAFSAEUFD-UHFFFAOYSA-N 529.014 4.909 30 40 KJEB aggregator O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl 32634929 RJIAVUWMBWJCPT-SIZOGPLSSA-N 502.967 4.593 30 40 KJEB COc1ccc(OC)c([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)c1 36011702 BDKZTGMDFCJXSS-IMXIINTDSA-N 521.585 4.927 30 40 KJEB COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C\c2ccc(OCC(=O)NCCc3ccccc3)cc2)C1=O 100275038 FURLUEMZACTREG-DIBXZPPDSA-N 510.590 4.610 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2cccc(F)c2)nc1C 102878364 FYBREPIPOGIOJI-NHFXJNLRSA-N 510.543 4.711 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(OCC)c(OCc3ccc(I)cc3)cc2Br)C(=O)NC1=S 408900916 AAELJNYFVVNQEF-LICLKQGHSA-N 627.298 4.844 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(Br)cc3)c(OCC)c2)C(=O)NC1=S 408902923 SFBQKGSZFLLXCM-LICLKQGHSA-N 535.847 4.893 30 40 KJEB C#CCOc1c(I)cc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1ccccc1OC(C)C)C(C(=O)OCC)=C(C)N=2 408934882 DDLBRABZJYTHLX-CBYYHRJHSA-N 721.411 4.965 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Cl)ccc4OCc4ccccc4C#N)c(=O)n32)cc1OCC 408942780 LGANSADMFDDDJH-BCQKFBGJSA-N 630.122 4.920 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(=O)OC(C)C)c(OC)c1 409284629 UDWARSCUCMJWGH-UHFFFAOYSA-N 642.288 4.937 30 40 KJEB CCOc1c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Br)cc1OC 409298102 NHWIAZFFBHADNV-UHFFFAOYSA-N 509.198 4.773 30 40 KJEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1 409313359 PRNNCMSICZQXMD-UHFFFAOYSA-N 642.507 4.633 30 40 KJEB C=CCc1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)N1CCOCC1 1531318703 SMEWVCLNNDXTSP-LVGRRZFUSA-N 597.510 4.529 30 40 KJEB COc1cc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(CCc3ccc(F)cc3)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC 1871972 ZLYYPGWWFVRXSK-MUUNZHRXSA-N 578.559 4.611 30 40 KJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 19881750 VTPWFOLZJMIDPC-AFMDSPMNSA-N 506.555 4.927 30 40 KJEB Cc1ccccc1OCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 98047134 CXFWCZRTZSMSLG-SSEXGKCCSA-N 556.659 4.753 30 40 KJEB COC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(F)cc1 100155817 PTBJKMYGZGXNBI-YNJKOYDBSA-N 544.554 4.712 30 40 KJEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccc([N+](=O)[O-])cc1 102483749 HTNAPMCPODMODL-ONQGDUAMSA-N 529.593 4.856 30 40 KJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 102571315 WWUYWGJGRLCEFT-CJJGVWJISA-N 502.567 4.900 30 40 KJEB CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)cc1OCC 102886296 CYGMMJGCYWDQEC-UUALVTFQSA-N 539.625 4.884 30 40 KJEB COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1c(F)c(F)c(F)c(F)c1F 102984153 FPIPJYRXRIFZPI-JQAMDZJQSA-N 516.404 4.546 30 40 KJEB C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(I)c2)C(=O)NC1=S 408903380 SEISABQNZOFSIU-RIYZIHGNSA-N 573.239 4.990 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc(I)cc2)c(I)c1 408939320 BCVBCVXNYUVOIH-JEUQEEEISA-N 826.426 4.995 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4ccc(OCc5ccc(C#N)cc5)c(OCC)c4)c(=O)n32)cc1OCC 408950869 UJIHCSGIXCSICU-YXHKLRKPSA-N 639.730 4.665 30 40 KJEB CCOc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)c(Br)cc1OCC(=O)OC 408963301 YXQQBSNBBUODTO-VXLYETTFSA-N 505.390 4.600 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2cc(Br)c(OC)c(OC)c2)C1=O 409052537 IKALUVHGZRVJOS-BOPFTXTBSA-N 552.830 4.981 30 40 KJEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1OC 409151830 HTORVZYGFWWJRV-UDWIEESQSA-N 576.412 4.604 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(I)cc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409342700 HAPYMBKUZBZXGC-OAQYLSRUSA-N 575.476 4.927 30 40 KJEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@@H](C)NC(=O)c1ccccc1C 409356905 HXHJWUCUMHMWIL-MRXNPFEDSA-N 508.673 4.640 30 40 KJEB N#Cc1ccccc1COc1c(I)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1I 409399601 KHSFRYRFLPFVHG-GRSHGNNSSA-N 647.210 4.808 30 40 KJEB CCOC(=O)COc1c(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 409405672 UZXBCMXNTLTNOV-UHFFFAOYSA-N 536.382 4.659 30 40 KJEB CCOC(=O)[C@@H](C)Oc1ccc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1 1531318304 GSFXYZVAFPAATA-QZJQTBSDSA-N 500.393 4.885 30 40 KJEB O=C(NC1=C(C(=O)c2ccccc2)N(Cc2ccccc2)S(=O)(=O)c2ccccc21)c1ccc([N+](=O)[O-])cc1 6010707 PMPBCNPCMBZJMA-UHFFFAOYSA-N 539.569 4.781 30 40 KJEB COc1c(Br)cc(Br)cc1/C=N/Nc1nc(NCc2ccccc2)nc(N(C)C)n1 6878714 YLYRNADJWWNJGI-WYMPLXKRSA-N 535.244 4.529 30 40 KJEB CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)c1 9451950 DSBBKPLQCIBUPZ-MHZLTWQESA-N 531.609 4.892 30 40 KJEB CCOC(=O)Cn1c(C)c(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c2ccccc21 14408265 BFTPIRZQKIJBOM-ATDIIAFSSA-N 517.585 4.739 30 40 KJEB COc1ccc2c(c1OC)C(=O)O[C@@H]2C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(C)cc1 26570549 OORYINMSCUEYAF-HOSHDJOUSA-N 506.471 4.947 30 40 KJEB COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 97954010 ZRYIZLHBLRJJMD-DEOSSOPVSA-N 530.558 4.868 30 40 KJEB CC(C)C(=O)Nc1cccc(/N=C/c2cc(I)cc(I)c2O)c1 100299785 GJSDEPLITYZKDF-AWQFTUOYSA-N 534.135 4.947 30 40 KJEB C=CCSc1nnc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)s1 225795503 NWCAUWHUGAIHKZ-UHFFFAOYSA-N 511.075 4.695 30 40 KJEB CCCCCCCCCCCCCCCC(=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 245263821 BAWSSJDFJWGOBZ-VQXQMPIVSA-N 585.735 4.667 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCc2ccccc2F)c(OC)c1 408938457 AITFWJJHUIQLMU-PZTKYJRTSA-N 657.095 4.587 30 40 KJEB C=CCOc1cc(Br)c(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1OC 408938928 MICOJKNOFOVRMX-CRCYZHLCSA-N 627.557 4.921 30 40 KJEB N#Cc1ccccc1COc1ccc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1I 409250077 VZOXHVVBLYVLBK-LPYMAVHISA-N 535.341 4.835 30 40 KJEB CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409281827 ONURYAAVWWJENU-KRWDZBQOSA-N 556.531 4.939 30 40 KJEB COC(=O)COc1c(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cccc1OC 409303827 IDMWRUYGCGOUMB-UHFFFAOYSA-N 517.925 4.906 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)OC(C)C 409304458 QXKPKUZKXVDSPL-INIZCTEOSA-N 500.393 4.885 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O 409315735 WQFXTGYSGSZCGB-NSHDSACASA-N 582.205 4.516 30 40 KJEB C#CCOc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1I 409407063 ZMWNEHPENSVNOQ-UHFFFAOYSA-N 505.315 4.562 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC 97955807 WBDPAFJNIWJBSJ-WTYVLRPYSA-N 543.620 4.839 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 100079182 KDNMQGAFDHYYRO-DXUGRCAZSA-N 601.732 4.739 30 40 KJEB Cc1ccc(C)c(NC(=O)/C(C#N)=c2\s/c(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2-c2ccccc2)c1 100989060 RDDVSEVOJXXAMZ-LLLYFUSZSA-N 562.607 4.826 30 40 KJEB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl 101311973 OPILNFQWSLJPDR-NMCOWNETSA-N 584.547 4.731 30 40 KJEB COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)cc(Br)c1O 102896805 LPRQICDIWMERSG-NXLSWJSLSA-N 566.404 4.599 30 40 KJEB CC(C)COc1ccc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCCC3)[nH]2)cc1Br 408604561 VIWBUTMXQNHCEH-CVKSISIWSA-N 510.440 4.881 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4C#N)c(OCC)c3)c(=O)n2[C@H]1c1ccc(F)cc1 408800625 QFOZDJCNRJMWCX-SJXDCSIJSA-N 597.668 4.787 30 40 KJEB C#CCOc1c(I)cc(I)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1Cl)C(C(=O)OCC)=C(C)N=2 408825199 RQVVGSWBRMDWQV-AFHVAHMMSA-N 744.776 4.673 30 40 KJEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc(I)cc1OC 408940026 NUMAQPWJAXHWIF-RISWYLRJSA-N 674.557 4.764 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(OCC)c(O)cc2Br)C1=O 409055635 ZYMOYOHSJCHMEL-ODLFYWEKSA-N 532.412 4.723 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(I)cc2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409357889 KOWMYBBKXAOAIF-INIZCTEOSA-N 561.449 4.599 30 40 KJEB CC(C)c1ccc(/C=C2\Oc3c(ccc(O)c3[C@@H](CC(=O)O)c3ccc4c(c3)n(C)c(=O)n4C)C2=O)cc1 524729353 POFAXCPUQWXAMV-CLVGQAISSA-N 512.562 4.929 30 40 KJEB biogenic CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc(OC)c1OCC(=O)O 1531254808 HGRBUVUMYVKKKO-OPEKNORGSA-N 567.234 4.618 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(OC)ccc1OC 679186 DRQARPILSTZDDQ-CLYVBNDRSA-N 507.583 4.646 30 40 KJEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 1413514 SQCPLVHXJOHYDO-SANMLTNESA-N 510.546 4.784 30 40 KJEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)cc1OCC 9374630 MLKXVFYBLDRBEP-QYBDOPJKSA-N 509.599 4.812 30 40 KJEB CCOC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3cccs3)C2)[C@@H]1c1cccnc1 100159687 MRJUBFYUXAOKTG-OYDLWJJNSA-N 561.635 4.809 30 40 KJEB CCCCOc1cccc(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 101310595 YNISCSNKDQPZSB-KUWYHFEWSA-N 587.764 4.603 30 40 KJEB C=CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)OC(C)C)C2=O)cc1Br 106754408 VKLGSUNEVOANEC-ZSOIEALJSA-N 519.211 4.764 30 40 KJEB CCOc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3C)NC2=O)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 408753830 QUYWKZPCWQKDRE-OEAKJJBVSA-N 584.588 4.869 30 40 KJEB COC(=O)C1=C(C)N(c2cc(C)cc(C)c2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C)c(C)c3)o2)C1=O 408837626 KCTCUFUFLVCREO-CVKSISIWSA-N 541.604 4.645 30 40 KJEB COc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccccc4C)c(OC)c3)S2)cc1 409008476 WVJPLDXPAFWXJF-BUVRLJJBSA-N 503.580 4.921 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1Br 409044362 CIONULMQUODBQH-VGOFMYFVSA-N 538.579 4.543 30 40 KJEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(N(C)C)cc2OCC(=O)O)cc1C(C)C 409291511 CWJNIZOOWIMJMG-UHFFFAOYSA-N 528.609 4.916 30 40 KJEB COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc(I)c1OCC(N)=O 409301356 CCPFAEZRXURRMI-UHFFFAOYSA-N 628.810 4.823 30 40 KJEB CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409322215 LDDSUIBXBMYDHQ-CABCVRRESA-N 545.390 4.793 30 40 KJEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1F 409342237 AQBOZNJUINZRRX-UHFFFAOYSA-N 507.385 4.684 30 40 KJEB C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)cc1)S(C)(=O)=O 409409456 PBMPYRJUEJXLLE-UHFFFAOYSA-N 554.477 4.999 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc([N+](=O)[O-])c1OCC(=O)OCC 1531318694 RFGPXHAKSYSOKM-RPPGKUMJSA-N 610.259 4.996 30 40 KJEB CCOC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1cccnc1 1423180 VAYXKSDLAIVAHM-URORMMCBSA-N 585.632 4.757 30 40 KJEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Cl)c1Cl 2806101 MDVYDMKNFOHHPQ-OYYNGEPBSA-N 512.455 4.903 30 40 KJEB CCCCCCCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OC)=C(C)N=3)c2ccccc21 97966488 NPNNXNYKROOAPS-NPJIAGGLSA-N 564.107 4.749 30 40 KJEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/N2C(=O)N[C@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1OC 97980933 VFJMQPAUGOUNRK-KDQKKPGHSA-N 561.545 4.959 30 40 KJEB COc1ccc(/C(C)=N\N=C(N/N=C(/C)c2ccc(OC)cc2)N/N=C(/C)c2ccc(OC)cc2)cc1 100930561 JVRGSZCTAUKMAN-PTMFSNENSA-N 500.603 4.820 30 40 KJEB O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl 101316087 AFVNAEJYYITICU-XWFMMPOZSA-N 534.284 4.600 30 40 KJEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)c1 103084198 ONRRHTJAOLAARY-UHFFFAOYSA-N 538.025 4.825 30 40 KJEB C=CCc1cc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc(OCC)c1OCC(=O)O 409076056 XDHWBGSURYRTDJ-UHFFFAOYSA-N 526.545 4.861 30 40 KJEB C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc(C(=O)O)cc3)c(Br)c2)C1=O 409143652 MWBCIUDFZQBEFS-LICLKQGHSA-N 536.176 4.568 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)Nc1cccc(F)c1 409285463 NXARZXWSQXHSBJ-UHFFFAOYSA-N 568.359 4.668 30 40 KJEB CCOC(=O)COc1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1OC 409297954 LRUILVKMMPEJBF-UHFFFAOYSA-N 527.533 4.651 30 40 KJEB CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1O[C@H](C)C(=O)O 409309816 MUDYDHWWQVSTQX-HUUCEWRRSA-N 516.392 4.805 30 40 KJEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)c1O[C@H](C)C(=O)O 1531382690 GSZCKNSVEUKKFU-PJAVDKHJSA-N 522.355 4.569 30 40 KJEB O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 8892347 SLZTZCUWMYHRFM-HXUWFJFHSA-N 517.332 4.581 30 40 KJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(OC)cc2)cc1C 97956869 KBSGPQBBDKUHJU-QFIPXVFZSA-N 534.590 4.903 30 40 KJEB COc1ccc(CCN2C(=O)C[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)S/C2=N\c2ccccc2F)cc1OC 100129977 OJZLGXCLBLWFRF-UCSRTCPSSA-N 551.596 4.744 30 40 KJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3C)C(=O)C(=O)N2Cc2cccnc2)cc1OC 102517338 WZVNPLFCSIYRTR-CJJGVWJISA-N 502.567 4.816 30 40 KJEB O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc(Cl)cc2Cl)/C1=C(\O)c1ccc(Cl)cc1 102526944 SVTURORWDXSSSB-MRJHHRETSA-N 509.817 4.791 30 40 KJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)cc1OCC 102564498 IDXPWGSYMZHZIJ-UUALVTFQSA-N 530.577 4.662 30 40 KJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 102693055 WSXYNKPZGVRMQC-ONQGDUAMSA-N 547.604 4.668 30 40 KJEB CCOC(=O)C1=C(C(=O)c2ccc(OC)cc2)C(c2ccc(OC)c(OC)c2)C(C(=O)c2ccc(OC)cc2)=C(C(=O)OCC)N1 104241026 JTERJLHZRGJCNI-UHFFFAOYSA-N 629.662 4.808 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCc2cccc(C)c2)c(OC)c1 408958516 WCNGTQKYPAWIBH-JOTBEHJOSA-N 653.132 4.757 30 40 KJEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(I)c1OCC(=O)Nc1ccc(C)cc1 409064634 IMIAYHAFOQGFMV-LGJNPRDNSA-N 575.363 4.765 30 40 KJEB CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(CC)C2=O)cc(Br)c1O 409165009 QYCWMTAUPTZQRN-SRVANGTOSA-N 560.470 4.650 30 40 KJEB COC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1Br 409174113 SBOBBAQSNQHMIZ-CAOOACKPSA-N 521.776 4.762 30 40 KJEB COc1cc(Br)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1OCC(=O)N1CCOCC1 409283386 PQPGPUHBCVJTLX-UHFFFAOYSA-N 617.456 4.701 30 40 KJEB CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(=O)N1CCOCC1 409289682 OHMDDGWAPBPIAR-UHFFFAOYSA-N 636.341 4.563 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)O)c(OCC)c1 409325416 YJRBVIVZXVVJAB-UHFFFAOYSA-N 567.234 4.618 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC(=O)OC 409327623 VGQNBMUZZHSZGS-UHFFFAOYSA-N 551.235 4.698 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 409354029 WXUIEDPXCQYAEU-UHFFFAOYSA-N 539.967 4.806 30 40 KJEB O=C1NC(=Nc2ccc(Cl)c(Cl)c2)S/C1=C\c1ccc(OCC(=O)N2CCOCC2)c(Br)c1 409380975 QHUGIXDJDVGSDL-GRSHGNNSSA-N 571.280 4.885 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)ccc1O[C@H](C)C(=O)OC 1531332017 AOUIUEHVYPGZPP-CJCQAYSXSA-N 551.235 4.697 30 40 KJEB CCOC(=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 8405342 MOPXUJSAEGDYHW-FSXIKLMFSA-N 528.646 4.734 30 40 KJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2cccc(Cl)c2)nc1C 9065390 VNBCZPBRYVSVJE-IBGZPJMESA-N 512.971 4.991 30 40 KJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1OC 9073699 GXZRKFRPTRBGNX-NXLSWJSLSA-N 501.023 4.901 30 40 KJEB CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 20080309 RFGSTOLYDPKMOP-HSZRJFAPSA-N 527.459 4.657 30 40 KJEB FC(F)(F)C(Oc1nc(Nc2cccnc2)nc(OC(C(F)(F)F)C(F)(F)F)n1)C(F)(F)F 33353678 JIGNUZWNAFMQCP-UHFFFAOYSA-N 505.219 4.754 30 40 KJEB COC(=O)[C@@H](C(=O)/C(O)=N/c1n[nH]c(=S)[nH]1)c1csc(-n2nc(-c3ccccc3)cc2-c2ccccc2)n1 73352194 VEKOERAWPIQDHH-LJQANCHMSA-N 545.606 4.557 30 40 KJEB COc1ccc(OC)c(/C=c2/s/c(=C(C#N)\C(O)=N\c3ccccc3C)n(-c3ccc(C)cc3C)c2=O)c1 96793251 FCQJKCYGSQIUKS-MVTKQDNJSA-N 525.630 4.633 30 40 KJEB N#C[C@@H](C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CCN(c2cccc(C(F)(F)F)c2)CC1 97951076 BDSNXKILSKLVKG-XMMPIXPASA-N 544.581 4.941 30 40 KJEB COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nnc(C)s2)ccc1OCc1ccccc1 97968036 MFBSZATYIBAVGC-SANMLTNESA-N 571.611 4.988 30 40 KJEB COc1ccc(NC(=O)C[C@@H]2S/C(=N/S(=O)(=O)c3ccc(Cl)cc3)N(c3ccccc3)C2=O)cc1 100975669 PTJBLSZHQZMTBY-BPMVYWJCSA-N 530.027 4.571 30 40 KJEB CC(C)(C)c1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 101062459 DZTIOSWSCRWCIT-ZHHPLPSFSA-N 527.459 4.501 30 40 KJEB O=C(C1=C[C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3[C@@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1 102424658 OFAQWAKBQTWRLJ-POTDNYQPSA-N 571.402 4.966 30 40 KJEB COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1OC 102592959 HWGDULCSNVYSQS-VWLOTQADSA-N 621.649 4.993 30 40 KJEB O=C(C1=C(O)C(=O)N(c2cccc(S(=O)(=O)N3CCOCC3)c2)[C@H]1c1ccc(Cl)cc1)c1ccccc1Cl 102909674 LJXBSYKHBDTQJN-DEOSSOPVSA-N 573.454 4.797 30 40 KJEB Cc1ccc(NC(=O)C[C@H]2S/C(=N/N=C/c3c(C)nn(Cc4ccccc4)c3Cl)NC2=O)cc1Cl 102923745 BCRIAJCMNMSUER-OCVIWRJKSA-N 529.453 4.805 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1OC 106740458 QKAARZSVQLHTNU-WQRHYEAKSA-N 503.330 4.614 30 40 KJEB NC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(Sc3cccc4cccnc34)c([N+](=O)[O-])c2)CC1 150375983 VIYHSRDEJKBGMH-KBVAKVRCSA-N 635.684 4.534 30 40 KJEB N#Cc1cc(NC(=O)CSC2=NC(N)=N[C@H](c3ccccc3F)N2)ccc1Cc1ccc(NC(=O)CSC2=NC(N)=N[C@H](c3ccccc3F)N2)cc1C#N 150426897 BDGPGEYVJVVFHQ-LQJZCPKCSA-N 776.859 4.588 30 40 KJEB O=C1NC(=Nc2cccc(I)c2)S/C1=C/c1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 408749057 KSIRXPSUOUIWTD-UDWIEESQSA-N 607.407 4.859 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(Cc4ccc(C#N)cc4)c4ccccc34)c(=O)n2[C@@H]1c1cccs1 408765983 CHHAPMGYKDOFQP-UPWSPCOFSA-N 564.692 4.734 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(I)c(OCC)c(OC)c1 408845062 QGDVZKVXHLYMQX-HXUWFJFHSA-N 545.373 4.830 30 40 KJEB Cc1ccc(Cl)cc1N1C(=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 409030235 CUJDDOMZUPGXJT-ZWBQANPQSA-N 588.063 4.992 30 40 KJEB C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc24)C(C(=O)N(CC)CC)=C(C)N=3)c1 409090439 PLWFZRQJQNPXBG-WYQLEPPDSA-N 567.711 4.830 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(O[C@@H](C)C(=O)OC)cc2)c1C 409284891 MHMISHLWSWRSOL-SFHVURJKSA-N 551.441 4.951 30 40 KJEB C#CCOc1c(Br)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409291330 AXKWCAUDSXFXST-UHFFFAOYSA-N 533.220 4.948 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O[C@@H](C)C(=O)OC)c([N+](=O)[O-])c1 409310820 BZAUXVUAQFMAPO-LBPRGKRZSA-N 596.232 4.605 30 40 KJEB N#CCOc1c(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409405654 PAAMCMPPAQFAKW-UHFFFAOYSA-N 504.300 4.519 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1OCC(=O)OC 1531225113 RDPCNDSOWQFPMZ-BRJLIKDPSA-N 506.784 4.589 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OCC)c(O[C@@H](C)C(=O)O)c([N+](=O)[O-])c1 1531255753 LRZYVFAGYUJPIY-JUCPORTRSA-N 561.389 4.543 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(N)=O)c(Br)c1 1531318351 KGIDIGQVKWOOSL-LLBBJIQCSA-N 615.120 4.944 30 40 KJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 2731746 GVLAANYVLQYEJM-BCHFMIIMSA-N 506.555 4.927 30 40 KJEB COc1cc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCCN(C)C)ccc1O 9312969 QYXZLZXJRPQEJK-NDEPHWFRSA-N 530.621 4.818 30 40 KJEB C[C@]12C=C/C(=N\OCC(=O)N[C@H](C(=O)O)c3ccccc3)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 35361499 ANJVUOUTSWDMRC-VPRRTIPASA-N 506.643 4.791 30 40 KJEB biogenic C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@H]2c2ccccc2OC)nc1C 97956883 CCFPIFNTHFQOJF-JOCHJYFZSA-N 534.590 4.903 30 40 KJEB COc1cccc(NC(=O)C[C@H]2S/C(=N/S(=O)(=O)c3ccc(Cl)cc3)N(c3ccccc3)C2=O)c1 100975658 WSJMNXSFOKKPQO-RTGZZVAKSA-N 530.027 4.571 30 40 KJEB CCOc1ccc(Br)cc1/C=c1/s/c(=C(\C#N)C(=O)Nc2ccccc2C)n(-c2ccccc2)c1=O 101025244 NGZSXIUOGUDRGV-NIRKHDGLSA-N 560.473 4.510 30 40 KJEB COc1ccccc1[C@@H]1[C@@]2(C#N)CN(c3ccccc3)C[C@@]1(C#N)C1=NCN(c3ccccc3)CN1C2=S 102803591 SIPHZQAELDGGRL-NPBSGPTKSA-N 518.646 4.796 30 40 KJEB C[n+]1c(-c2ccc(/C=N\Nc3n[nH]c(=S)n3/N=C/c3ccc(-c4cn5ccccc5[n+]4C)cc3)cc2)cn2ccccc21 104242504 MYXAMECHSLWVMV-SMVCDFMASA-O 584.713 4.757 30 40 KJEB C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C12CC3CC(CC(C3)C1)C2 123417123 NNYUDLQXONVMAY-VDOFVVGCSA-N 554.699 4.663 30 40 KJEB COc1ccc(Cn2c(=O)/c(=C/c3c(F)cccc3F)s/c2=C(\C#N)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 159343793 WJRCPHMFEFCVQB-RZDGHZTJSA-N 662.762 4.682 30 40 KJEB CCc1cccc(CC)c1N1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 226812668 DUJXDPBDMAMDDJ-TUBJLOQNSA-N 571.765 4.549 30 40 KJEB CCOc1cc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)ccc1OCc1ccccc1C#N 409067066 JBJDYOYJNISNTH-MYYYXRDXSA-N 557.628 4.692 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)Nc2ccccc2F)c1 409288980 KCGGYDFAJUWUQC-UHFFFAOYSA-N 509.335 4.506 30 40 KJEB CCOC(=O)COc1c(Br)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531131357 PXLOFBVFTRXWBC-RAWMCFOBSA-N 610.259 4.951 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCn2c(=O)c(=O)[nH]c3ccccc32)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547138459 LYVLGYSQSVDHAH-QWYDNCELSA-N 720.200 4.808 30 40 KJEB biogenic COc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(Cc3ccc(F)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 3626781 OLCBDFRJESLUBU-RUZDIDTESA-N 504.480 4.551 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(OC)c(OC)c2)nc1C 3643545 JWSNGDJSLGOVDJ-OAQYLSRUSA-N 518.547 4.668 30 40 KJEB C[C@]12C=C/C(=N\OCC(=O)NCc3ccc(C(=O)O)cc3)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 35361933 BFCOXYSQFYFQOO-LDIQRAJCSA-N 506.643 4.863 30 40 KJEB C=CCOc1c(I)cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2)cc1I 97959999 DQEGOIZRBIZXJC-SFHVURJKSA-N 615.209 4.727 30 40 KJEB COc1ccc([C@H]2C/C(=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H](C(C)C)C(C#N)(C#N)C2(C#N)C#N)cc1 100099515 KNBWBVWRLKORGX-GJNCOHLKSA-N 526.513 4.806 30 40 KJEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Br)c2)cc1F 102622166 ZICOVIWEXYXXGL-HOGKFDNTSA-N 519.411 4.749 30 40 KJEB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3C=C(C(=O)c4ccccc4)C=CN3[C@H](C(=O)c3ccc(Cl)cc3)[C@@H]2C1=O 103993366 RZCRIPGWOLRUCK-CRJMXQGDSA-N 583.984 4.635 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OCC)=C(C)N=3)cc1Br 105499108 ASGSAQYQOPXRHU-FCKOQQNDSA-N 585.545 4.848 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCc2ccccc2F)c(OC)c1 408948857 KYRWQKKMFZVRPP-DEESYGRUSA-N 701.546 4.696 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCc2ccc3c(c2)OCO3)c(OCC)c1 408956381 RIUXPXSUFOTXOE-QNIXPLDZSA-N 697.141 4.567 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@@H](C)C(=O)OC)c(Cl)c1Br 409286353 ZZFKLHDCKYRYPD-NSHDSACASA-N 601.679 4.968 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1OCC(=O)O 409302803 KSFRCQTZXYRSJI-GFCCVEGCSA-N 567.234 4.789 30 40 KJEB COC(=O)C[C@@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1coc2ccccc2c1=O 524730885 AVMUDZUEOSDYHX-IWZUZTOOSA-N 568.962 4.545 30 40 KJEB biogenic CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)C(=O)OC)c(Cl)c1 1531333391 LJWBCSMCMSJIJL-XIXVAHAYSA-N 506.784 4.587 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1 6196442 CBQJLKFXAYHDQN-LYZGTLIUSA-N 521.610 4.654 30 40 KJEB CCOC(=O)c1c(NC(=O)CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)sc2c1CCCC2 53277318 OCJVDSSTJPRKMU-UHFFFAOYSA-N 523.665 4.983 30 40 KJEB 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(Cl)c1 101314548 SNVMRGURXROUQP-FAVAYDPOSA-N 584.547 4.731 30 40 KJEB CCc1cc(Br)ccc1N1C(=O)NC(=O)/C(=C\c2ccc(-c3cccc(C(=O)OCC#N)c3)o2)C1=O 104853756 AEBIJEDVGHVTPY-XSFVSMFZSA-N 548.349 4.618 30 40 KJEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C(F)(F)F)ccc3OC)C2=O)cc(OC)c1O 408876018 IQGGEYSXQREXHT-GRSHGNNSSA-N 522.501 4.832 30 40 KJEB CCNC(=S)N/N=C/c1cc(Br)c(OCCOCCOc2ccc(C)c(C)c2)c(OCC)c1 408974061 WPYNDKSOISUHDC-JVWAILMASA-N 538.508 4.757 30 40 KJEB CCN(CC)c1ccc(/C=N\n2cnc3sc4c(c3c2=O)CCCC4)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1 409065919 VFUKGYDIXCGQEQ-ACXHZZMFSA-N 574.663 4.991 30 40 KJEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(CCc3ccccc3)C2=O)cc1OC 409201261 OZYNOSIUFIUJAT-XMHGGMMESA-N 519.360 4.591 30 40 KJEB COC(=O)Cn1c(C)c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 409280221 JQYRJYUCOPQPCD-UHFFFAOYSA-N 509.404 4.775 30 40 KJEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCC(=O)OC 409294677 CDTJQRJZOSOZIX-UHFFFAOYSA-N 587.652 4.716 30 40 KJEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(I)c1O[C@H](C)C(=O)O 409306615 RBSAJPYACYWGKO-OAHLLOKOSA-N 575.403 4.792 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OCC(=O)OC(C)C)c([N+](=O)[O-])c1 409315635 WGVNSUJNPNVBEU-UHFFFAOYSA-N 575.416 4.631 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1OCC(=O)N1CCOCC1 409316215 XZAKWNQBWXJALQ-MRXNPFEDSA-N 636.341 4.563 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCC(=O)OC 409317474 UDOMYUKAICMMAA-ZDUSSCGKSA-N 536.810 4.769 30 40 KJEB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1OCC(=O)Nc1ccc(C)cc1 409400364 PIPLIUOWSTWOKC-IWIPYMOSSA-N 573.602 4.612 30 40 KJEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 9191794 BDIMUBMNMNRATC-SANMLTNESA-N 506.643 4.682 30 40 KJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCOC)cc1OCC 9312941 LDXGUBHJYQFMBP-DWXRJYCRSA-N 509.599 4.812 30 40 KJEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(OC(F)(F)F)cc2)cc(OC)c1OC 18200394 XOWIYVDMWRMGIG-RCDICMHDSA-N 516.476 4.618 30 40 KJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1F 19892585 ZRVJCZGDHDUFRS-WINIVTDRSA-N 509.574 4.784 30 40 KJEB CCOc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCCN(C)C)ccc1O 19938341 XPLQPZJDRKTVPQ-SANMLTNESA-N 510.631 4.664 30 40 KJEB CCCCCCOc1ccc(OCCOc2c(Cl)cc(/C=N/c3c[nH]c(=O)[nH]c3=O)cc2OC)cc1 27902741 MMFGTJHUCVAODL-LQKURTRISA-N 515.994 4.893 30 40 KJEB COC(=O)[C@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccc(OC)c(Br)c2)[C@@H]1c1ccco1 100835257 VCPSSAIWVRCZSD-QRXMYIDTSA-N 533.378 4.984 30 40 KJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 100837763 QMXFHHZWBVEFCH-HSZRJFAPSA-N 606.594 4.884 30 40 KJEB C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)sc2cc(C(=O)OC)ccc21 100874210 ZHHRGIBRJUJIBL-DQSJHHFOSA-N 543.711 4.719 30 40 KJEB O=C(C[C@H]1S/C(=N/S(=O)(=O)c2ccc(Cl)cc2)N(c2ccccc2)C1=O)Nc1ccc(F)cc1 100975677 UUJIAWLCIMHHPY-NUIVBQGBSA-N 517.991 4.701 30 40 KJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1OC 102884355 UBCAGRVRNYVQIU-CJJGVWJISA-N 502.567 4.756 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 103842131 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4.985 30 40 KJEB CCOc1c(Br)cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1OC 409171154 YHHUWNFOVZTFGI-SRVANGTOSA-N 560.470 4.563 30 40 KJEB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)ccc1OCc1ccccc1C#N 409201723 XLJGKMRVKYUJOK-VUTHCHCSSA-N 582.682 4.921 30 40 KJEB C#CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1OC 409248529 LASVXWHMWTYYBB-VXLYETTFSA-N 535.803 4.798 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n([C@@H](C)C(=O)OC)c2ccccc12 409316961 RZRABRXKZSVZIF-INIZCTEOSA-N 509.404 4.991 30 40 KJEB CC(=O)Oc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 409320395 CZXAUTNZAUCBLI-UHFFFAOYSA-N 513.348 4.922 30 40 KJEB CCOC(=O)COc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OCC 1531135952 AYEQWHGHIRKVKM-VYYCAZPPSA-N 530.419 4.679 30 40 KJEB C=CCc1cc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@@H](C)C(=O)O 1531285319 RRBCINXCIPJOQN-FYDYWCEBSA-N 528.403 4.583 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(OCC(=O)N2CCOCC2)c(OCC)c1 1531339511 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C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc2ccccc2c1 109084285 WCMBHRDVKXQROC-GXDHUFHOSA-N 543.649 4.695 30 40 KJEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)cc1OCC 408828575 NBASWRIBHDWERI-RIYZIHGNSA-N 521.353 4.641 30 40 KJEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(I)c1OC(=O)c1ccccc1 408879864 HMUDPMSKHBGZKC-FSJBWODESA-N 562.276 4.781 30 40 KJEB C=CCN1C(=O)N/C(=C/c2cc(I)c(OCc3ccc(F)cc3)c(I)c2)C1=O 409134706 XEVPOGFACFOJHB-LICLKQGHSA-N 604.157 4.693 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)cc1OCC 409225919 SUFZJHBEKXZNPW-MOSHPQCFSA-N 500.370 4.779 30 40 KJEB O=C(O)COc1c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409294093 LBQWGVKHGCRQFL-UHFFFAOYSA-N 546.845 4.990 30 40 KJEB COC(=O)COc1c(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409294709 BMAINPHYSWUQBF-UHFFFAOYSA-N 562.922 4.814 30 40 KJEB COC(=O)COc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cccc1OC 409312158 DLFNDFLSOIQTOP-UHFFFAOYSA-N 528.403 4.649 30 40 KJEB CCOC(=O)COc1cc(N(C)C)ccc1C=Nn1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 409315419 JKILZRBBMNORKX-MRXNPFEDSA-N 529.435 4.563 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)O)c([N+](=O)[O-])c1 409321908 HYYBUXNGBMIKIF-LLVKDONJSA-N 582.205 4.689 30 40 KJEB C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(I)cc1C 409354541 HGSJHINFKPVZET-UHFFFAOYSA-N 534.423 4.707 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1O[C@@H](C)C(=O)OCC 1531268873 KJGYYVGICZYCMV-WBILBPDKSA-N 500.393 4.714 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCC#N)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547139068 ZQHKMHSNPQGGIU-AZMQUPJVSA-N 571.051 4.628 30 40 KJEB biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(OC)ccc1OC 679191 DRQARPILSTZDDQ-DNOBIOAJSA-N 507.583 4.646 30 40 KJEB COc1cc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCCN(C)C)ccc1O 8915040 LVEPGGMUCNDIDS-NDEPHWFRSA-N 530.621 4.818 30 40 KJEB 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CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OCc4ccccc4C#N)cc3Br)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409029566 BOYINOXAKWVNOF-MPFQUICJSA-N 776.662 4.971 30 40 KJEB C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC 409035621 QJZRPMPGBJJBGX-OCEWKHMESA-N 627.557 4.921 30 40 KJEB CCOc1cc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc(I)c1O 409162521 WGHRIIZXCJPTQM-MTCHKFKRSA-N 564.379 4.622 30 40 KJEB CCOc1cc(/C=N\Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1Oc1ccc([N+](=O)[O-])cn1 409199580 PEQQMGKAEYCWRK-MIXAMLLLSA-N 547.620 4.792 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1cccc(C(=O)O)c1 409278224 DYMZBMTYMRPDND-UHFFFAOYSA-N 551.353 4.789 30 40 KJEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)N1CCOCC1 409311782 ICDKICIWJOHUNI-UHFFFAOYSA-N 597.510 4.725 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409324195 SMYMBIJLJIUMPJ-CABCVRRESA-N 575.416 4.802 30 40 KJEB CCOc1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(=O)N1CCOCC1 1531332030 BMVKGLUXMUZXKZ-UVPDUMAMSA-N 697.368 4.796 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1C 4641118 CUJWEONNSQNYDL-DFCKQENNSA-N 503.595 4.718 30 40 KJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 8440081 QMFFYNKSAVMZPL-VWLOTQADSA-N 503.551 4.542 30 40 KJEB CCN(CC)C1CCN(Cc2cc(C#CCNc3ccccc3)cc(I)c2O)CC1 95631304 IZUZDXSTWPMHFT-UHFFFAOYSA-N 517.455 4.767 30 40 KJEB in-vitro COc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc(F)cc3)N(Cc3ccc4c(c3)OCO4)C2=O)c([N+](=O)[O-])c1 97982050 CFAVPFYKXNMKPI-ZKZPFDSASA-N 552.540 4.632 30 40 KJEB COc1cc([C@@H](c2c(C)nn(-c3ccccc3)c2O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OCC#N 101602276 LUCBOBBTJFVJDV-MUUNZHRXSA-N 521.577 4.765 30 40 KJEB COc1cc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2CCCn2ccnc2)ccc1O 102484546 SCGAYXIVCDDQSU-WGGXKBPPSA-N 553.615 4.997 30 40 KJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@@H]2c2ccc(Br)cc2)nc1C 102932313 HJGDGNKHLYDONR-WOOAAIBNSA-N 557.422 4.944 30 40 KJEB CCOc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc(I)c1O 408531168 OODBXPHYVVAGAW-DHDCSXOGSA-N 500.745 4.941 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC#N)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408946430 YGTGNEJCZBRAKV-OCEWKHMESA-N 596.105 4.540 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(Br)c(OC)c(OC)c2)C1=O 409054176 RYNRIRKBEGDEKI-PDGQHHTCSA-N 532.412 4.636 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409079034 JTOZZJJTZDAAKN-RGVLZGJSSA-N 589.473 4.607 30 40 KJEB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2c(C)n(Cc3ccccc3C#N)c3ccccc23)C1=O 409239637 HUDBNPYGVUIKRF-JVWAILMASA-N 517.589 4.964 30 40 KJEB COC(=O)[C@@H](C)Oc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Br)cc1OC 409288490 AKLFEXBMXGEUCC-CYBMUJFWSA-N 581.261 4.876 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1O[C@H](C)C(=O)O 409318909 YSDOKXBZAIKDLM-CYBMUJFWSA-N 506.784 4.889 30 40 KJEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl 409347132 MIAHTVRQZKZFRQ-UHFFFAOYSA-N 503.968 4.653 30 40 KJEB CCOC(=O)COc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1OC 409401206 CPPKXGXMEYTGBN-UHFFFAOYSA-N 536.382 4.659 30 40 KJEB Cc1nc(Nc2nc(C(=O)N(C)CCCOc3ccc(Cl)cc3)cs2)cc([C@@H]2CCCN(CC#N)C2)n1 585293215 DOWLKRACSAYTSU-LJQANCHMSA-N 540.093 4.883 30 40 KJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 2731744 GVLAANYVLQYEJM-SIBVEZHUSA-N 506.555 4.927 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)cc1OCC 9292706 PNDQLENGCVCKKB-MYUZEXMDSA-N 514.578 4.981 30 40 KJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)c(C)c1 21486978 RMCKCHIMBYHNFK-HHHXNRCGSA-N 506.643 4.818 30 40 KJEB CC(C)(C#CCN1CCN(CC#CC(C)(C)OCCOCc2ccccc2)CC1)OCCOCc1ccccc1 22789578 JPAONIACYWJCEJ-UHFFFAOYSA-N 546.752 4.635 30 40 KJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(OCc2ccccc2)c1 53335373 VDMWKBSRRQEINZ-LJAQVGFWSA-N 542.632 4.957 30 40 KJEB CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 70692150 QDBYXULVNKQPIL-KZEMZETPSA-N 536.669 4.584 30 40 KJEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3cccs3)cc2)c1 97952225 WPZYOFIEBTXKRG-HHHXNRCGSA-N 532.662 4.936 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C 97956823 NLFVVPLGYHJJIB-NRFANRHFSA-N 549.561 4.802 30 40 KJEB CCOC(=O)c1c(NC(C)=O)sc2c1CCC/C2=N/N=C1\CCCc2c1sc(NC(C)=O)c2C(=O)OCC 97962089 FZVUXOIQTUNPQH-QCOHSWCKSA-N 558.682 4.946 30 40 KJEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1 97982397 LUJVNBRXWVFCFQ-RDRPBHBLSA-N 537.041 4.973 30 40 KJEB C[C@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)[C@@H](C)C1 100152977 QJMBOOLWYLECBB-SBOIZKDVSA-N 573.657 4.643 30 40 KJEB CCOc1cc(Br)c(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC 101311217 CDUATMVVIHUERU-AZIFDFPHSA-N 587.945 4.744 30 40 KJEB CC(C)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(/N=C\C3C(=O)N(c4ccccc4)N(c4ccccc4)C3=O)cc2)cc1 104194063 UKRCIQFKHJLGIT-HWIUFGAZSA-N 596.665 4.906 30 40 KJEB CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc(I)c1OCC#N 408795815 MRKOAPIGICQVBD-FFWUMEPTSA-N 563.373 4.524 30 40 KJEB C=CCOc1c(Br)cc(Br)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2 409032310 CLWQCJCCQPXRIO-IMEWXKHHSA-N 618.347 4.888 30 40 KJEB O=C(O)CCN1C2=C(C(=O)CCC2)C(c2cc(Br)cc(Br)c2O)C2=C1CCCC2=O 409068755 HVPMMRUHAXBBAC-UHFFFAOYSA-N 539.220 4.805 30 40 KJEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)c(=O)n2[C@H]1c1cc(OC)ccc1OC 409085602 BZZIKTRCNKTLPS-OUPPTFFXSA-N 645.785 4.995 30 40 KJEB C#CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC 409090543 NTUIIZVSIZYXKJ-RYOBIWAXSA-N 691.547 4.508 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OC(C)=O)c([N+](=O)[O-])c1 409314701 GYWOCFKCSIRFQJ-UHFFFAOYSA-N 552.179 4.590 30 40 KJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCc1ccc(C)cc1 409403304 IAOUFSCUXLOQMN-BYIOMEFUSA-N 509.400 4.876 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCc2ccccn2)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C 1547208944 OAISOGLYNRRIOL-GMPGVBIDSA-N 635.069 4.749 30 40 KJEB biogenic C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CCC3)nc2sc3c(c2c1=O)CCCC3 3168643 KSVITZUYQQHXGW-UHFFFAOYSA-N 529.709 4.981 30 40 KJEB COC(=O)[C@H](Cc1ccccc1)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 9033359 DDHZWPSFJDFKDR-PPJQQKICSA-N 534.697 4.749 30 40 KJEB biogenic C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)c(C)c1 9994432 JOADPBDKOBTKRH-HHHXNRCGSA-N 504.627 4.594 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C 14133855 MURRLPOADGEHJE-QFIPXVFZSA-N 514.051 4.984 30 40 KJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)c(C)c3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C 102543286 MLVMVNQMTUOWME-MRJHHRETSA-N 551.577 4.868 30 40 KJEB COc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC 102550788 YIBYNJNKZQFUDJ-TXTDGAROSA-N 530.621 4.575 30 40 KJEB CCc1cc(Br)ccc1N1C(=O)C[C@H](N2CCN/C2=C2/CC/C(=C/c3ccc(Cl)cc3)C2=O)C1=O 102921597 LNFPDWQIJCMRIR-MNPLAAHQSA-N 554.872 4.860 30 40 KJEB COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)cc1 102983308 MXRDPINKQKESNK-MTDXEUNCSA-N 594.675 4.810 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1OC 105516327 JLSBHFGNNLJEPD-NBQDTTAVSA-N 609.704 4.656 30 40 KJEB C=CCSc1nnc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(Br)cc2)s1 225329390 RAFRWFXOZYRTEK-UHFFFAOYSA-N 569.528 4.811 30 40 KJEB C=CCSc1nnc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(SC)cc2)s1 225752742 PXIRSYASHVCOBO-UHFFFAOYSA-N 536.726 4.771 30 40 KJEB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(I)c(OCC#N)c(I)c3)S2)cc1 408769168 PJOJGYLRVOZDPJ-ZZODWALSSA-N 617.250 4.960 30 40 KJEB CCN1C(=O)/C(=C\c2cc(Br)c(OCC(=O)O)c(OC)c2)S/C1=N\c1ccc(C)cc1 408908733 RSDGAHUGUZWVAP-DLIIZKKJSA-N 505.390 4.853 30 40 KJEB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3c(C)n(Cc4ccccc4C#N)c4ccccc34)c2=O)=N1 409049104 PYJKZWZEQQSYQI-MRWVFDTMSA-N 572.690 4.981 30 40 KJEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)Nc1cccc(F)c1 409274707 FWGGUWGNCPFFNU-UHFFFAOYSA-N 553.388 4.905 30 40 KJEB CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1 409289161 LDEKFAMDBUTFNN-OAHLLOKOSA-N 500.393 4.669 30 40 KJEB C=CCOc1c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Br)cc1[N+](=O)[O-] 409291898 CEPJCWLGMQROHC-UHFFFAOYSA-N 536.180 4.839 30 40 KJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)N2CCOCC2)c(Cl)c1 409307896 VJRFISHDTUCFRL-UHFFFAOYSA-N 582.282 4.709 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1[C@H](C)NC(=O)c1ccccc1C 409364258 WUXDHFLSGQHVMY-HNNXBMFYSA-N 514.995 4.556 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(OC)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 1531186508 VJVKARACMVFDQN-JFWRLORLSA-N 560.445 4.686 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n(CC(=O)N2CCOCC2)c2ccccc12 1531325287 JFZYAEISKAMEKP-PCHPKZPRSA-N 564.484 4.677 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OC)c(Br)c1 1531340538 HISJUXPYICVUFM-OBPDLJBASA-N 551.235 4.869 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OCC 2142273 WRKQCVAUMCQKSG-MOSHPQCFSA-N 529.412 4.843 30 40 KJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 8858465 DFUMUWZQYNLGKJ-SANMLTNESA-N 506.643 4.683 30 40 KJEB COc1ccc(CCN2C(=O)C[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)S/C2=N\c2ccccc2F)cc1 8868999 KJYMWRPQACPXNA-DQHMDIJASA-N 521.570 4.736 30 40 KJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)c(C)c1 9994137 MQZZHYXVNFESRI-HHHXNRCGSA-N 506.643 4.818 30 40 KJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(N(C)C)cc2)cc1OC 35147192 SDCPSNIFGZCXQC-HHHXNRCGSA-N 500.595 4.899 30 40 KJEB CN1/C(=C\C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)C(C)(C)c2ccccc21 97980002 ROCIBBXVJCXLTD-JLPGSUDCSA-N 550.599 4.530 30 40 KJEB COC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3F)N(CCc3ccc(F)cc3)C2=O)cc1 100172623 ZQCBFIRLWYAZHM-RNMHXKJMSA-N 523.561 4.954 30 40 KJEB CCOc1ccc(N=C2NC(=O)/C(=C/c3cc(I)c(O)c(I)c3)S2)cc1 408740854 IQPJRVSURCGEOI-DHDCSXOGSA-N 592.196 4.892 30 40 KJEB C#CCOc1c(/C=C2\SC(=Nc3ccc(Cl)c(C(=O)O)c3)NC2=O)cc(Br)cc1OC 408820081 SZMFCCWPOPNELI-IUXPMGMMSA-N 521.776 4.713 30 40 KJEB COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(I)c1OCc1ccccc1C 408924882 PFRGUQJIBUOFQE-AFUMVMLFSA-N 550.418 4.808 30 40 KJEB C=CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1I 408936281 PAPIZXNTAQSVHJ-XKKBFUJGSA-N 772.399 4.590 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)cc(I)c1OCc1ccccc1 408955226 QCTROHIETVSAEA-JDYVNDJZSA-N 826.426 4.995 30 40 KJEB O=C(O)c1cccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(CCCN3CCOCC3)C2=O)c1 409098370 QCAPRRJWWPORPN-SSGMKTMXSA-N 516.623 4.502 30 40 KJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc(F)cc2)c(Br)c1 409132666 JRXVHZJNAVXHOS-FQEVSTJZSA-N 502.336 4.631 30 40 KJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(OCC)c1OCc1ccccc1Cl 409146462 UEVJWCICUVOXFL-LFVJCYFKSA-N 557.068 4.941 30 40 KJEB C=CCOc1c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Br)cc1OC 409302063 CVACAZSFQDQNDE-UHFFFAOYSA-N 521.209 4.940 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 409324448 SWIJTRRUCMJILL-JKSUJKDBSA-N 560.445 4.902 30 40 KJEB CC/N=C1\S[C@H](CC(=O)Nc2ccc(Br)cc2Br)C(=O)N1C1CCCC1 1000782 HZYPYPIOODDMGX-XAIYEJPOSA-N 503.260 4.803 30 40 KJEB O=[N+]([O-])c1ccc(COc2ccccc2/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 4113372 WSCWPDKRZFJBAJ-TURZUDJPSA-N 516.606 4.785 30 40 KJEB C#CCOc1cc(Br)c(/C=C2\S/C(=N\c3ccccc3)N(CCOC)C2=O)cc1OC 8400489 SXPSNPIFGOZFFN-MZURAFEFSA-N 501.402 4.720 30 40 KJEB C=CCOc1c(Br)cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc1OC 35657118 BDNLJDRTMZQKPU-DLIIZKKJSA-N 503.374 4.955 30 40 KJEB COc1cccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)c1 59091423 HWBRQHGLEIRWGX-AREMUKBSSA-N 527.533 4.914 30 40 KJEB C/N=C1/S/C(=C\c2cc(I)c(OCc3ccc(F)cc3)c(OC)c2)C(=O)N1C 59104881 IISAATZADGGZHH-PQUPTFKKSA-N 512.344 4.550 30 40 KJEB C=CCOc1c(Cl)cc(/C=C2\C(=O)N=C(O)N(c3ccc(Br)cc3)C2=O)cc1OCC 59198250 DYUKPTXJBFDXRU-MHWRWJLKSA-N 505.752 4.937 30 40 KJEB CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 70692151 QDBYXULVNKQPIL-ZDCIWJJOSA-N 536.669 4.584 30 40 KJEB CCOC(=O)[C@@H](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@H](O)c1ccccc1 70698505 ZFMANMRQOQBFKO-RCOYCQMDSA-N 579.734 4.992 30 40 KJEB CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@@]21C 85902412 MXTMUXIRRMPEBU-VQXKAYMLSA-N 522.686 4.706 30 40 KJEB CCOC(=O)c1sc(NN=C2C(=O)Nc3cc(Br)cc(Br)c32)c(C(=O)OCC)c1C 97983357 CQCLGIZORVTTCR-UHFFFAOYSA-N 559.236 4.703 30 40 KJEB COc1cc([C@@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)ccc1O 101218318 HPVDTGGYSOUWTG-ONOMSOESSA-N 551.636 4.748 30 40 KJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@H]3c3cccc([N+](=O)[O-])c3)cc2)c1 102708780 XVXZBJDLDDYOMF-ONQGDUAMSA-N 529.593 4.856 30 40 KJEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCN(C)C3)nnc1-c1ccc(Cl)cc1Cl 408582660 OPEVWQFPIWMRQE-UHFFFAOYSA-N 507.472 4.924 30 40 KJEB C=CCOc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 408618681 LGTLFWNREGZOSF-UHFFFAOYSA-N 517.003 4.756 30 40 KJEB C#CCOc1c(I)cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc1OC 408901685 HFHHPALLKPCBTH-SFQUDFHCSA-N 507.374 4.718 30 40 KJEB CCOC(=O)c1ccc(COc2c(I)cc(/C=N\N[C@H](O)COc3ccc([C@@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)cc2OCC)cc1 408947345 JANKAWXVKULWQE-ZTNJLKTOSA-N 816.646 4.966 30 40 KJEB Cc1ccc(S(=O)(=O)Oc2cccc(/C=N/Nc3cc(N4CCCCC4)nc(N4CCCCC4)n3)c2)cc1 408970197 CJWCJTVTAIWGIE-XHLNEMQHSA-N 534.686 4.979 30 40 KJEB COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(I)c1OCC(F)(F)F 409040577 SUAWMUHCNYGJMR-UJOWUYHQSA-N 542.111 4.955 30 40 KJEB C=CCOc1c(I)cc([C@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1OC 409116783 LSAOSRRKBJZHSJ-HXUWFJFHSA-N 561.372 4.930 30 40 KJEB CCOC(=O)COc1c(OC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c1Cl 409290044 QPPFQUDTTIMFKS-UHFFFAOYSA-N 587.652 4.716 30 40 KJEB COC(=O)c1cccc(-n2c(C)cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c2C)c1C 409298403 WRCXRVYUUFONIL-UHFFFAOYSA-N 507.388 4.852 30 40 KJEB COC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O 409318769 ZKQJRQOIDIQJJN-UHFFFAOYSA-N 543.374 4.549 30 40 KJEB N#CCOc1c(Br)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 1531384911 PAAMCMPPAQFAKW-VULFUBBASA-N 504.300 4.519 30 40 KJEB COc1ccc(-c2oc(NC(=O)COC(=O)c3n[nH]c(=O)c4ccccc34)c(C#N)c2-c2ccc(OC)cc2)cc1 3306521 RNYVUBCMKQQKGZ-UHFFFAOYSA-N 550.527 4.534 30 40 KJEB COc1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c(OC)c1 35147280 BDPSXGYLYSSCBB-LVPXNJDFSA-N 529.589 4.942 30 40 KJEB COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OCc1ccccc1 98046556 BUIYQJQIPPHOLL-JPQMRUPTSA-N 598.696 4.898 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)nc1C 101277218 WKOPLHUURVLGQJ-AYWGPLOBSA-N 594.642 4.763 30 40 KJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccccc2)cc1 101288337 GWEMPHJHXHZMSF-MRJHHRETSA-N 504.564 4.819 30 40 KJEB C=CCNC(=S)N/N=C/c1ccc(O[C@@H](NC(=O)c2ccc(Cl)cc2)C(Cl)(Cl)Cl)c(OC)c1 102617627 GDEKSUCQVFDSQK-SDHJZUEUSA-N 550.295 4.838 30 40 KJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2ccccc2OC)cc1 102877660 QZECBDKASQVCTN-ZHHPLPSFSA-N 502.548 4.948 30 40 KJEB CC(=O)NC[C@@H](C)C[C@@H]1C(=O)C(C)=C2[C@@]3(C)CC[C@H]4[C@@H](CC=C5C[C@@H](OC(C)=O)CC[C@@]54C)[C@@H]3C[C@]21O 217335494 NDJRZSBYTALTDY-ZMDOZSBLSA-N 511.703 4.900 30 40 KJEB CCOc1cc(/C=C2/SC(=Nc3ccc(Cl)cc3)NC2=O)cc(I)c1O 408753368 OODBXPHYVVAGAW-OQLLNIDSSA-N 500.745 4.941 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCC#N)c(I)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C 408831228 QGCHKYKLSWIVKH-XPCGLTFESA-N 769.399 4.697 30 40 KJEB CCOc1c(I)cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1I 408894716 IVBRXKHKYUAKAP-QGMBQPNBSA-N 582.092 4.557 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(C)cc3)c(Br)c2)C(=O)NC1=S 408903691 WKMPISNVJYDDMX-CXUHLZMHSA-N 505.821 4.803 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(I)c3OCC#N)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408946669 ZHYAENJLRBUJIA-RWTNITNYSA-N 677.948 4.746 30 40 KJEB CCCOc1ccc(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 409047400 MNBOLELUTBTNED-JCPMXGDPSA-N 597.671 4.819 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OCC)c1OS(=O)(=O)c1ccc(Cl)cc1 409072738 DCXYIZGJYRTLRP-HZHRSRAPSA-N 612.016 4.810 30 40 KJEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cc1OCC 409106861 NAZCOHWRRLLDGW-KGENOOAVSA-N 606.438 4.776 30 40 KJEB O=C(NC1CCCCC1)c1c(/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)sc2c1CCCC2 409159181 ZGKMSEDZXYYGDC-RDRPBHBLSA-N 509.672 4.678 30 40 KJEB COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC#N 409274125 BOHYOILQHGWCRT-UHFFFAOYSA-N 503.784 4.903 30 40 KJEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(I)c1OCC 409306495 QIBLNXAMWULBSE-UHFFFAOYSA-N 556.198 4.752 30 40 KJEB C#CCOc1ccc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc1Br 409333326 JLQLQQQBELVLCB-UHFFFAOYSA-N 503.194 4.768 30 40 KJEB CC(=O)OC[C@@H]1O[C@H](n2c(C)c(C(C)=O)c(-c3cccc4ccccc34)c(C#N)c2=S)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 82185625 KABGLUQHCDXHJE-VKXNFCCRSA-N 648.690 4.676 30 40 KJEB COc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N\Nc4ccc([N+](=O)[O-])cc4OC)C3=O)n2)cc1 100006072 UJVSVVUOFLGLMO-RMLRFSFXSA-N 528.550 4.955 30 40 KJEB O=C([C@@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccc(F)cc2)S1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 100478056 XWCPCNWXVRAMBL-NFMXCSJRSA-N 561.639 4.647 30 40 KJEB CCc1cccc(CC)c1N1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 101317244 DUJXDPBDMAMDDJ-QMSMVAPESA-N 571.765 4.549 30 40 KJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)c(C)c3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C 101928995 KSDXIKVDNWRPNZ-MRJHHRETSA-N 551.577 4.868 30 40 KJEB CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC 102527028 LOXHDCRLGKEFRN-FCLPXNLHSA-N 578.706 4.732 30 40 KJEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OCC)c1OCc1ccc(I)cc1 103857437 KKGREGUMZPWHRL-UHFFFAOYSA-N 576.456 4.596 30 40 KJEB COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1 409090188 MDEDCLQRZAUWRC-UNOMPAQXSA-N 528.380 4.878 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)OCC)cc1 409314858 UDAHFZFJAUFMFR-INIZCTEOSA-N 500.393 4.714 30 40 KJEB COC(=O)C[C@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1cc(F)c(F)c(F)c1 524731228 OSSUCCJRRXSNLX-YYQJGWKRSA-N 554.901 4.856 30 40 KJEB biogenic CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(OC)c1O[C@H](C)C(=O)OC 1531325266 GWLIFCMDGIBTCR-SUZBBLJPSA-N 536.810 4.596 30 40 KJEB COc1cc(-c2nc(SC)n(C)c(=O)c2C#N)cc(I)c1OCc1ccc(Cl)cc1 680527 DWIZDCZIGZZFAV-UHFFFAOYSA-N 553.809 4.886 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@H]1c1ccc(SC)cc1 8399699 XSCIGICQHOPSBM-GVMLUORFSA-N 541.654 4.652 30 40 KJEB CC(C)[C@H](/N=C(\O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)/C(O)=N/C[C@@H]1CCCO1 8791640 MKYGYEGRROZEKQ-KJPXCWHJSA-N 500.599 4.754 30 40 KJEB biogenic CCCCOc1cc(/C=C2\S/C(=N/S(=O)(=O)c3ccccc3)N(CCCOC)C2=O)ccc1OC 8834181 WOEHHKOXXIJAMI-LEGXJBLQSA-N 518.657 4.572 30 40 KJEB COc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCCN(C)C)cc1OC 13451440 VOKJQOORQUHQEA-AREMUKBSSA-N 510.631 4.577 30 40 KJEB COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccc(OC)cc3)/C(=N/c3ccc(F)cc3)S2)cc1 13552610 YJYMGHCVYZJIHE-DQHMDIJASA-N 521.570 4.781 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)nc1C 101277220 WDTROOAAPUGXSC-AYWGPLOBSA-N 594.642 4.763 30 40 KJEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1OCC 103859323 HXCDCEXKRYNSFF-MHWRWJLKSA-N 550.203 4.842 30 40 KJEB C=CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccc(OCCC)cc3)C2=O)cc1OCC 408898325 LAXSKPDSSRECOW-UYRXBGFRSA-N 576.387 4.710 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 409070002 MOIOCDZGRVAUAW-PCLIKHOPSA-N 585.569 4.754 30 40 KJEB C#CCOc1c(I)cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1I 409070621 CVOIAXKAVJSKAW-CXUHLZMHSA-N 604.569 4.659 30 40 KJEB COC(=O)COc1c(Cl)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409294370 OLZFYGUUAWKCGV-UHFFFAOYSA-N 536.810 4.553 30 40 KJEB NC(=O)COc1c(Br)cc(Cl)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409306601 RBDPNLDOZHBCSG-UHFFFAOYSA-N 517.811 4.606 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1ccc(OC)c3ccccc13)C2=O 524731589 CWQCZGNUARLXDV-XJMBAMDCSA-N 547.991 5.000 30 40 KJEB 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]1c1ccc(O)c(Cl)c1 604404224 LVYIRSNTJFUMHL-DIMVTFKTSA-N 574.413 4.727 30 40 KJEB biogenic COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)ccc1O 649632 MNLBSRBRCRBSHY-PIIWDFAUSA-N 521.610 4.979 30 40 KJEB Cc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 6016976 ZYAWSEWSGVYKFU-NRFANRHFSA-N 551.558 4.568 30 40 KJEB COc1ccc(CCN2C(=O)C[C@H](C(=O)Nc3ccc(C(=O)O)cc3)S/C2=N\c2ccccc2)cc1 13403425 XONYMNPYPUFZKJ-JIDDHEAESA-N 503.580 4.596 30 40 KJEB Cc1ccccc1OCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C)C)cc1 20192453 VWEDJNIICJPYOE-MHZLTWQESA-N 500.595 4.593 30 40 KJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccc(Br)c3)ccc2O1 95346153 ZNHFPFSHGUGQBQ-QMHKHESXSA-N 522.399 4.638 30 40 KJEB COc1cc(/C=C2/S/C(=N\c3ccc(N4CCOCC4)cc3)N(C)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 100314474 NLBVPSMQJCQKJA-ZQUZUHTASA-N 547.593 4.861 30 40 KJEB CN1/C(=C/C(=O)COC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)C(C)(C)c2ccccc21 103125578 PVLSRMNCRDADLX-OVVQPSECSA-N 508.574 4.563 30 40 KJEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 408752977 KIMPYTGVMHPUJP-NDENLUEZSA-N 515.956 4.908 30 40 KJEB CC/N=C1/S/C(=C/c2cc(OC)c(OCC(=O)Nc3ccccc3)cc2Br)C(=O)N1CC 408930952 FHBSBBXBZXUDME-RDQSSUSYSA-N 518.433 4.787 30 40 KJEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cccc1OC 408946408 MVRJCTIUQKHKHP-CZLAYTOTSA-N 581.694 4.846 30 40 KJEB C#CCOc1c(/C=C2\C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc(I)cc1OC 409033421 FGIAJTXSAFJKAH-GHXNOFRVSA-N 562.232 4.813 30 40 KJEB 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 409040051 SGWHDYSZZHFFMU-ASZHOJRSSA-N 661.560 4.620 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)cc1OC 409046606 RTKKJLXSBLOFIC-GVMLUORFSA-N 615.535 4.915 30 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CCOC(=O)[C@H](C)Oc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531114748 BYYXYKBNEYZFSZ-ASBHVJNYSA-N 545.390 4.577 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)C(=O)OC)c(OC)c1 1531304773 ZTKZMBYBRRAENA-ZXMFKWPASA-N 516.392 4.504 30 40 KJEB CCOc1ccc(NC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(c3ccccc3F)CC2)cc1 2199266 IDXQNYRVHBJTGS-JOCHJYFZSA-N 510.573 4.740 30 40 KJEB C=CCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)NC3=NN=C(c4ccc(C)cc4)CS3)nc21 9409364 BKJJDMPBDMOHAS-OAQYLSRUSA-N 515.668 4.968 30 40 KJEB CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12C(=O)N1c3c(cc(F)cc32)[C@@H](C)CC12CCCC2 14162302 AHRQURGEYIANLS-PEGYKEAPSA-N 508.590 4.637 30 40 KJEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccc(Cl)c(Cl)c2)cc(OC)c1OC 18199917 FOFGBTGWAGCDTB-GTJPDFRWSA-N 516.385 4.609 30 40 KJEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 59091460 HDKOTNUJDVUXKV-AREMUKBSSA-N 555.543 4.692 30 40 KJEB C=CCN1C(=O)S/C(=C/c2cc(I)c(OCc3cccc(C(=O)O)c3)c(OC)c2)C1=O 97960192 VYOATKBVWRFPTA-WOJGMQOQSA-N 551.358 4.799 30 40 KJEB COc1ccc2[nH]cc(CCN/C(=N\C(=O)CSc3nc4ccccc4o3)Nc3nc(C)cc(C)n3)c2c1 100135049 QUCOJIHWQBXWPF-UHFFFAOYSA-N 529.626 4.644 30 40 KJEB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl 101303929 YWXUNNKGXPQLLF-PVFQWZBLSA-N 584.547 4.731 30 40 KJEB Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)cnn1-c1ccccc1 102535369 UAKWUTWHUAECJS-TXTDGAROSA-N 542.680 4.622 30 40 KJEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)ccc1OCCC(C)C 102641237 FQFAFEVMHGVQPF-TVKWNQJWSA-N 578.706 4.588 30 40 KJEB CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1 102652363 RSJCONJNCJYWBW-SJKYFALESA-N 534.590 4.587 30 40 KJEB COc1cc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC 102863773 VWAWYVOUZOINAE-DFXXOVSGSA-N 560.647 4.583 30 40 KJEB CC(=O)Oc1ccc(/C=C/C(=O)C[C@@H]2O[C@H](Oc3cc(OC(C)=O)c4c(c3)O[C@@H](c3ccc(OC(C)=O)cc3)CC4=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 150702864 UGSIBMHKJDXJCF-DKRZNOSGSA-N 816.765 4.740 30 40 KJEB C=CCOc1ccc(NC(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)cc1 408619876 OCVSIVQHSISRRU-UHFFFAOYSA-N 548.402 4.690 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(C)n(-c2ccc(Cl)c(Cl)c2)c1C 408949414 LMQWDGAUDVVUGF-NHENMLNDSA-N 630.529 4.921 30 40 KJEB C#CCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1I 409169132 OZDHDOJPVPWABH-WQRHYEAKSA-N 658.255 4.891 30 40 KJEB COC(=O)COc1c(I)cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc1OC 409228936 HKQKXEDDNMANKJ-RQZCQDPDSA-N 572.808 4.705 30 40 KJEB COC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409276526 SFOCESYSPVKCLD-INIZCTEOSA-N 572.530 4.558 30 40 KJEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccc(I)cc2)c2ccccc12 409368812 NXBMTMAVNKXVNP-HHWKLNRNSA-N 547.396 4.681 30 40 KJEB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)cc1OCc1ccccc1C#N 409402156 VQZGNSDIQIFVDI-FBHDLOMBSA-N 580.391 4.771 30 40 KJEB O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3ccccc3)nc(OC(C(F)(F)F)C(F)(F)F)n2)cc1 13940161 VPJGNHMLIRQAIO-NSKAYECMSA-N 501.347 4.841 30 40 KJEB C=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 101277628 OKUSCSNYTYFBFS-PNHZJWGWSA-N 574.611 4.531 30 40 KJEB CCCCCCCCCCCCCCCCn1c(CN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C 101461811 LRVMCGFIYMQLCA-UHFFFAOYSA-N 503.732 4.747 30 40 KJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(OCc2ccccc2)c1 102894391 SCDYEIJZZYOVCS-WGGXKBPPSA-N 542.632 4.800 30 40 KJEB O=C(C1=C[C@@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 103526514 RGLJPLOSORMVDC-FXSWLTOZSA-N 526.951 4.857 30 40 KJEB Cc1cc(Br)c(Nc2nc(N/N=C/c3cccc([N+](=O)[O-])c3)nc(N3CCOCC3)n2)cc1Cl 106907534 HHYRSHYCJZZUDD-WYMPLXKRSA-N 547.801 4.530 30 40 KJEB C=CCSc1nnc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)cc2)s1 225147692 YLBUXZCUILGMTM-UHFFFAOYSA-N 525.077 4.621 30 40 KJEB CCOc1cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccccc1Cl 408957147 SIWAPHMPPQCJGA-POTNBDKBSA-N 653.132 4.838 30 40 KJEB C#CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OC)cc1)C(C(=O)OCC)=C(c1ccccc1)N=2 408981318 ARQGISJNXLKKHQ-AHQATDLNSA-N 585.081 4.610 30 40 KJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCc1ccccc1 409276971 YNHIYVUMYQMCBZ-UHFFFAOYSA-N 523.343 4.845 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(=O)OC)c(OC)c1 1531303357 DVSLJLVBCKIKME-LGXUHMPSSA-N 536.810 4.769 30 40 KJEB O=C(Oc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1 1531387103 CTPZFGSRGXCJKX-STBIYBPSSA-N 535.472 4.981 30 40 KJEB COc1ccc([C@@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1Cn1cc([N+](=O)[O-])cn1 18101303 NFICYQJDEJCODB-HHHXNRCGSA-N 556.623 4.794 30 40 KJEB CCOCOc1cc(O)c(C(=O)/C=C/c2ccc(OCOCC)c(OCOCC)c2)c(OCOCC)c1 22052255 LEAKBASVFDDUNJ-PKNBQFBNSA-N 520.575 4.780 30 40 KJEB in-vitro CNc1nc(N/N=C/c2cc(I)cc(I)c2OCc2ccccc2)ncc1F 97964081 XKMBDEFGMZOZEB-YCPBAFNGSA-N 603.177 4.892 30 40 KJEB COc1cc(OC)c(OC)cc1/C=c1/s/c(=C(C#N)\C(O)=N\c2ccc(C)cc2)n(-c2ccc(C)c(C)c2)c1=O 97968741 GXUXQXJLEOYJCK-CDBFQGHUSA-N 555.656 4.641 30 40 KJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2cc(Br)c(O)c(OC)c2)cc1 98047188 UQACOLVUVRVFSR-HSZRJFAPSA-N 559.457 4.648 30 40 KJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc([N+](=O)[O-])ccc1Cl 100588153 JQWBETWHAMQAMB-QLXKLKPCSA-N 556.999 4.817 30 40 KJEB Cc1c(/C=N\CC/N=C/c2c(C)c(C#N)c3nc4ccccc4n3c2O)c(O)n2c(nc3ccccc32)c1C#N 100930866 SSOFPVOMUFCRFZ-VDIQSLMDSA-N 526.560 4.598 30 40 KJEB CCOCCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)OC)c(OC)c2)S/C1=N/c1ccccc1 104228637 SFEHSPDTKBLQDK-SXROATFKSA-N 504.992 4.541 30 40 KJEB CCN(CCOP(=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 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COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1O[C@@H](C)C(=O)O 1531219167 VHRVNEQINLEZBS-NPINNAPPSA-N 628.261 4.804 30 40 KJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1C 9380143 OOQNHJRBEWJEEP-RUZDIDTESA-N 527.614 4.815 30 40 KJEB COc1ccc(CN2C(=O)C[C@H](C(=O)Nc3ccc(OC)cc3)S/C2=N\c2ccc(OC)cc2)cc1 9763507 AOYVWXRTKZUBRO-MLNTVTBVSA-N 505.596 4.873 30 40 KJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)c(C)c1 9994465 ROYLCHXULPZLAF-NDEPHWFRSA-N 518.654 4.984 30 40 KJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(C(C)C)cc1 20150130 ZFILQOYDNMTIMD-RUZDIDTESA-N 509.647 4.852 30 40 KJEB C[C@@H]1CC[C@H]2[C@@H](CN3CCN(C(c4ccccc4)c4ccccc4)CC3)C(=O)O[C@]23[C@H]1CC[C@@]1(C)O[C@H]13 70687149 UDWSBTVGDHQAFN-PUIPNONKSA-N 500.683 4.919 30 40 KJEB biogenic CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl 101308930 CVSWIWXXQUDAHX-JYCKYRCOSA-N 584.547 4.731 30 40 KJEB C=CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3cc(OCC)ccc3OCC)C2=O)cc1OCC 103844873 SLIZEFCDAZSZRM-LDADJPATSA-N 559.413 4.876 30 40 KJEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 150428976 KOBCNJSXEHDJQT-WGJPBTIMSA-N 634.689 4.882 30 40 KJEB C#CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)cc(I)cc1OC 163659995 SSQPRKGLKCYPOI-JAORQVBISA-N 702.876 4.619 30 40 KJEB CN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)O)c(Br)c2)S/C1=N/c1ccc(C(=O)O)cc1 408792694 BZGJNDNXFJNPAB-ZARUCZDRSA-N 570.215 4.607 30 40 KJEB C#CCOc1c(Cl)cc(Cl)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1Cl)C(C(=O)OCC)=C(C)N=2 408822654 BQDWHEWKMZEEKO-AFHVAHMMSA-N 561.874 4.771 30 40 KJEB 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(OCC)c1 408957672 UDCXZQOJFRZSAV-KOMPRGEESA-N 742.580 4.856 30 40 KJEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)C1=O 409078386 CBJSBPJFZRTDOA-UNOMPAQXSA-N 516.959 4.785 30 40 KJEB CCOc1cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc(I)c1OCc1ccccc1C#N 409130791 WIUOPKKYCCMEBV-QFIPXVFZSA-N 600.409 4.605 30 40 KJEB C#CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(Cc2ccc(OCCC)c(OCC)c2)C1=O 409196198 UMJAOPUSFGBDSJ-CPNJWEJPSA-N 531.392 4.855 30 40 KJEB COC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409276527 SFOCESYSPVKCLD-MRXNPFEDSA-N 572.530 4.558 30 40 KJEB Cn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 409346310 JWRAGXXBIUSCPG-OAHLLOKOSA-N 540.690 4.699 30 40 KJEB C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1)S(C)(=O)=O 409409897 JVNLNQUYIBHENM-UHFFFAOYSA-N 554.477 4.999 30 40 KJEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 97946204 VDFSRTJZJIEANF-POKSHJSXSA-N 606.679 4.965 30 40 KJEB CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=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 169621215 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CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCc2ccc3c(c2)OCO3)c(OCC)c1 408951958 NQARHQLEHNZDMX-LQFPVQSQSA-N 741.592 4.676 30 40 KJEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OCC 409079849 GPEHMKJBNXGRTH-RMNLPTLGSA-N 581.694 4.846 30 40 KJEB C#CCOc1c(I)cc(/C=C2/SC(=S)N(NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)cc1OC 409142524 DJBPUTOGYMNULP-KEBDBYFISA-N 608.523 4.761 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccccc2F)c([N+](=O)[O-])c1 409293024 GQMOXWCEAHGYNW-UHFFFAOYSA-N 511.307 4.976 30 40 KJEB COc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1 409295489 FMBAVWXZLLIKTJ-UHFFFAOYSA-N 662.453 4.609 30 40 KJEB CC(=O)Oc1c(Br)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409296831 JJDRHKWMTFSPGO-UHFFFAOYSA-N 552.179 4.761 30 40 KJEB CC(C)OC(=O)COc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1 409308345 WYQAKWJFOICLFO-UHFFFAOYSA-N 500.393 4.669 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(OCC(=O)N2CCOCC2)ccc2ccccc12 1531297011 BNVONJUQBHBVMH-LVGRRZFUSA-N 577.479 4.946 30 40 KJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(Cl)c1 2072837 QDZDCGWSOZHJPP-AFMDSPMNSA-N 512.002 4.908 30 40 KJEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccccc5OC)nc4c32)cc1OC 2425616 LWCYCIFKWQYAMJ-QHCPKHFHSA-N 512.566 4.985 30 40 KJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1C 9993841 OKEPCYVLAAIEMY-RUZDIDTESA-N 513.034 4.738 30 40 KJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OC)c(OC)c2)cc1Cl 16733686 ZHAOZXSCLSVJCH-DEOSSOPVSA-N 517.022 4.676 30 40 KJEB Cc1cccc(Oc2ccc(Cl)cc2N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1 101308338 ULAVFVMUMQHLNH-VRFHBVBJSA-N 580.128 4.957 30 40 KJEB O=C1/C(=N/Nc2ccccc2[N+](=O)[O-])C(c2ccc([N+](=O)[O-])cc2)=NN1c1nc(-c2ccccc2)cs1 101483736 SLVLFSLBCKQGAV-HPNDGRJYSA-N 513.495 4.846 30 40 KJEB CCOc1ccccc1[C@@H]1/C(=C(\O)c2ccc(OC)c(C)c2)C(=O)C(=O)N1c1nc(C)c(C(=O)OC)s1 102799632 UAKDIOZYNLPQNO-JBCNATCCSA-N 522.579 4.580 30 40 KJEB Cc1nc(-c2ccc(/N=C\c3ccc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)cc3Cl)cc2)c(C)s1 104145068 GEWVCOXNLMXOPG-QQXSKIMKSA-N 586.157 4.590 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(-c5ccc([N+](=O)[O-])cc5OC)o4)c(=O)n32)cc1 408856750 LHACPIKADAXTEC-YNMQQHPQSA-N 601.637 4.540 30 40 KJEB COc1ccc(/N=C2\S/C(=C/c3cc4c(cc3[N+](=O)[O-])OCO4)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1 408933722 KJKKQFOZPFYRHJ-QIEJQHQASA-N 533.518 4.835 30 40 KJEB C=CCOc1c(I)cc(Br)cc1/C=c1/sc2n(c1=O)[C@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2 409035369 SLDRAWSVCANQLX-WVWKGNOCSA-N 665.347 4.730 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)n(Cc4ccc(C#N)cc4)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409038906 FWHLIAGGBDYOFC-BDYBYDPESA-N 704.805 4.932 30 40 KJEB CCOC(=O)Cn1cc(/C=C2\SC(Nc3ccc(OC)cc3)=C(C(=O)OCC)C2=O)c2ccccc21 409134089 VQNWGNLXIJFKTQ-HMAPJEAMSA-N 506.580 4.757 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(I)c(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)SC1=S 409253524 ZIIILHOHUSZOTM-WQRHYEAKSA-N 584.432 4.844 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409342563 GYEYWIBRVIEREU-INIZCTEOSA-N 500.024 4.738 30 40 KJEB C=C(C)COc1ccc([C@@H](CC(=O)OC)c2c(O)c(C(C)=O)cc([C@@H]3OCc4cnc(C)c(O)c43)c2O)cc1 524730512 LLAMTVWQPVWFLH-RCRUUEGKSA-N 533.577 4.979 30 40 KJEB biogenic CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(I)o1 1531297770 QDERQNQINLHTNK-DNTJNYDQSA-N 565.003 4.954 30 40 KJEB CCCCN(CCCC)c1nc(N/N=C2\C(=O)Nc3ccccc32)nc(Nc2ccc([N+](=O)[O-])cc2)n1 8427577 AHSBKGYCXLBUDM-UHFFFAOYSA-N 503.567 4.698 30 40 KJEB CC1=C(C(=O)c2ccccc2)[C@](NC(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N1C[C@@H]1CCCO1 12402688 VAMPVVQKFHIBHU-YADARESESA-N 506.908 4.549 30 40 KJEB COc1cc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)cc(OC)c1OC 16943666 ZBQNSFRZWLHTSK-NRFANRHFSA-N 505.596 4.653 30 40 KJEB CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 20080305 RFGSTOLYDPKMOP-QHCPKHFHSA-N 527.459 4.657 30 40 KJEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(CC)CC)cc1OCC 101310444 JZZKISBBASODSU-TXTDGAROSA-N 550.652 4.575 30 40 KJEB CCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3cccs3)[C@@H](C(=O)OCC)C2=O)N1 103011482 LACOWOPSHRCENE-UOKFIYJESA-N 537.634 4.971 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 105517647 PDBBHGMAPSNRQJ-GSTVVXAASA-N 622.747 4.714 30 40 KJEB C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 223228694 KROBXNYOOOACGN-JGCGQSQUSA-N 631.726 4.956 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(I)c(OC)c(OCC)c1 408841513 JMRLCFMQPULBNM-FQEVSTJZSA-N 545.373 4.830 30 40 KJEB C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1I 408935728 NLIROWILJXAKQL-XKKBFUJGSA-N 725.399 4.747 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2cc(Cl)ccc2Cl)o1 408954952 PVPLGPFGNDTQIG-IXENOIEWSA-N 603.459 4.774 30 40 KJEB O=C(O)COc1ccc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc1I 408965308 VMXYXJXXJIYHSW-VGOFMYFVSA-N 549.173 4.953 30 40 KJEB CN(C)c1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1Br 409162440 VILDMJTYAVWHEO-IWHMWFFRSA-N 500.396 4.741 30 40 KJEB COCCCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccccc3C#N)c(OC)c2)C1=O 409240419 PPSMNFGOOUQQPJ-UDWIEESQSA-N 517.401 4.981 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409352342 ZRDJVXZVOFKFHY-HNNXBMFYSA-N 514.995 4.556 30 40 KJEB COc1ccc(NC(=O)COc2ccc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)cc2OC)cc1 409387225 OPCVTOPTNIFMLY-UHFFFAOYSA-N 503.551 4.849 30 40 KJEB Cc1ccc(NC(=O)COc2ccc(-n3c(C)cc(C=NN4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c3C)cc2)cc1 409407600 MYNKHNABKLATEO-WZLCXEIESA-N 522.605 4.561 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1OC 1531163190 PVQHLUSEEIUEKQ-JIAMHWFNSA-N 530.419 4.678 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(OC)ccc1OC 679176 DRQARPILSTZDDQ-MYUZEXMDSA-N 507.583 4.646 30 40 KJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(CC)CC)cc1OCC 9311992 YQCJYGWANILUKR-ZLYDLHQSSA-N 522.642 4.571 30 40 KJEB COc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2OC)C3)cc1OC 19848852 XQFXPUXDFPXSAK-BNJCFXFUSA-N 533.621 4.796 30 40 KJEB CCOc1cc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)ccc1OC(C)=O 101220725 KMRCEVYLDBAGEQ-CHJDUVSTSA-N 579.646 4.579 30 40 KJEB COc1cc(/C=C2/SC(=Nc3ccc(Cl)c(Cl)c3)NC2=O)cc(I)c1OCC(=O)O 408749563 QPVLQCKITORAAO-GIDUJCDVSA-N 579.199 4.962 30 40 KJEB C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc4ccccc4c3)c(I)c2)C(=O)NC1=S 408902082 FLMAHFLKFLVKJR-DEDYPNTBSA-N 554.409 4.836 30 40 KJEB C=CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cc1I 408974798 DYHYQMUZKBDOIC-DLBLZJNESA-N 756.400 4.971 30 40 KJEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)cc([N+](=O)[O-])cc1OC 409035658 PUCVDFVZCLQGAT-QARYAGPDSA-N 628.103 4.722 30 40 KJEB N#CCOc1c(Br)cc(Br)cc1/C=N/NC(F)(F)C(F)(F)C(F)(F)F 409045444 PNULTXXVYYXUCW-MUDSWDHVSA-N 500.994 4.828 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1 409072229 JJRIAPBFUSPTSJ-KOEQRZSOSA-N 576.627 4.565 30 40 KJEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC 409089995 PPUSZJVANSLWMH-GSTVVXAASA-N 622.747 4.571 30 40 KJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)ccc1OCc1ccc(F)cc1 409143435 NEQJCTFPQSURQW-FQEVSTJZSA-N 502.336 4.631 30 40 KJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c(Br)c1 409282594 PVYZPUHOZPDCTA-UHFFFAOYSA-N 504.182 4.829 30 40 KJEB COC(=O)COc1c(I)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1OC 409293064 WNTAPMVHCAUIIJ-UHFFFAOYSA-N 609.376 4.857 30 40 KJEB CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)OC 409298577 OTQKRTJCGMATSE-UHFFFAOYSA-N 542.504 4.551 30 40 KJEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1F 409308893 ZLCRDPFJLINRRH-UHFFFAOYSA-N 598.385 4.813 30 40 KJEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1OCc1cccc([N+](=O)[O-])c1 409410024 YFOZXEQTVBMKQC-KODHJQJWSA-N 560.788 4.739 30 40 KJEB CC(=O)Oc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Br)cc1[N+](=O)[O-] 1531117421 VSUIKUFNNOTGEQ-VROXFSQNSA-N 566.206 4.935 30 40 KJEB COc1ccc2ccccc2c1[C@@H]1C(C(C)=O)=C(C)N=c2s/c(=C\c3cn(CC(=O)NCc4ccco4)c4ccccc34)c(=O)n21 8450516 CNTORJARDZKXLI-VOPOQPFBSA-N 630.726 4.850 30 40 KJEB N#Cc1ccccc1COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 9136713 VVOCDBYOECBYEN-LPYMAVHISA-N 502.324 4.566 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1 20231668 BUIOOBOVPDXBDQ-HSZRJFAPSA-N 513.432 4.934 30 40 KJEB CCOc1ccc(CCN/C=C2\C(=O)c3ccccc3N(Cc3ccccc3)S2(=O)=O)cc1OCC 20558938 GUGGUOFFHUURAK-ZXVVBBHZSA-N 506.624 4.690 30 40 KJEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1cc2c(cc1Br)OCO2)c1ccc([N+](=O)[O-])cc1 100061895 RRPORCCKRGODTD-YABZZONLSA-N 537.370 4.853 30 40 KJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 100581428 NNENFMBXJVACAD-NFQMXDRXSA-N 536.581 4.553 30 40 KJEB C=C(C)COc1c(OC)cccc1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21 108449800 QGECHAFXHRIAAV-INIZCTEOSA-N 532.501 4.687 30 40 KJEB biogenic O=C1/C(=C/c2ccccc2I)SC(=Nc2ccccc2)N1CCCN1CCOCC1 408549872 AQMSDZPMSHDLBS-GUGHGEDQSA-N 533.435 4.618 30 40 KJEB C=CCOc1c(I)cc(/C=N/OCc2ccccc2C#N)cc1I 408587840 AHXACSILZIHYHU-SSDVNMTOSA-N 544.130 4.883 30 40 KJEB C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1Br 408753726 HNMATBHKDUJHCU-RIYZIHGNSA-N 552.606 4.852 30 40 KJEB COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c(Br)cc1OCc1ccccc1C#N 408777577 CKOBERYYOVDDHF-SRZZPIQSSA-N 546.377 4.883 30 40 KJEB C/N=C1/S/C(=C/c2cc(I)c(OCc3ccc(C)cc3)c(OC)c2)C(=O)N1C 408928693 DJRDVIIFKKZMSO-NWJIYFRJSA-N 508.381 4.719 30 40 KJEB CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccccc3C#N)c(Br)c2)C1=O 409166506 GLSXYGVOJSZESH-RQZCQDPDSA-N 505.166 4.575 30 40 KJEB O=C(O)COc1cccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c1 409282671 PIAUYNZZUYEKGI-UHFFFAOYSA-N 518.323 4.918 30 40 KJEB COC(=O)[C@@H](C)Oc1c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cccc1OC 409286571 ZCHRQIGSRFVNEK-MRXNPFEDSA-N 525.483 4.913 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409364779 YTQIGDPATPTCND-JOCHJYFZSA-N 508.604 4.539 30 40 KJEB COC(=O)c1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2cc(OC)c(OC)c(OC)c2)C4=O)cc1 1081802654 RFFAOODWTPGTGY-GWJWUGQSSA-N 516.502 4.556 30 40 KJEB COc1ccc([C@H](N/C=C2\C(=O)C[C@@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2=O)C(C)C)cc1OC 1547139408 PMVKEWOUFSBSHJ-ABCMISFISA-N 558.027 4.737 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)N[C@H](CCS(C)(=O)=O)c2nc(C)no2)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547139678 XQPXJBULKBKNIM-JFVBXRFASA-N 734.249 4.972 30 40 KJEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(Br)cc2)s1 9330019 HPCBNQSDSXBESV-JEOXALJRSA-N 512.385 4.715 30 40 KJEB CCOc1cc([C@H]2C(C(=O)c3ccc(OCC)c(Cl)c3)=C(O)C(=O)N2CCCn2ccnc2)ccc1O 16733692 COYZAGBNCSSQHX-DEOSSOPVSA-N 525.989 4.708 30 40 KJEB CC(=O)Nc1ccc(S(=O)(=O)N[C@@]2(C(F)(F)F)C(=O)N(c3ccc(Cl)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 98042994 LUHFQNRCSWMPIO-XMMPIXPASA-N 569.989 4.568 30 40 KJEB COc1ccccc1NC(=O)/C(C#N)=c1\s/c(=C/c2ccc(-c3ccc(Cl)cc3)o2)c(=O)n1-c1ccccc1 100988732 DOVZNBOLHCHMLH-HQYUVRSBSA-N 554.027 4.963 30 40 KJEB COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2Cc2cccnc2)c1 102893761 URVNHIFLSHCPNK-CJJGVWJISA-N 502.567 4.756 30 40 KJEB C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O 103790498 ILICOMZEZYIMSN-CMISJSSVSA-N 546.689 4.755 30 40 KJEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(I)c(OCC(=O)O)c(I)c3)S2)cc1 408764362 MLDPYPNKVKBGAS-SXGWCWSVSA-N 634.233 4.813 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCc2ccc3c(c2)OCO3)c(I)c1 408944429 GMLTZCGOXYYOSV-LEVKBLFJSA-N 823.435 4.882 30 40 KJEB 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 409035657 JYVWAMXXXGKPAT-ASZHOJRSSA-N 750.462 4.839 30 40 KJEB COC(=O)COc1c(Br)cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc1OC 409233867 IDZBWVYXEOQOGC-RQZCQDPDSA-N 525.808 4.863 30 40 KJEB COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Br)c1O 409282472 OPYTWPKNMYSABM-UHFFFAOYSA-N 509.198 4.815 30 40 KJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)Nc1ccc(C)cc1 409294309 OHCOEKBWPVAIJX-UHFFFAOYSA-N 535.398 4.684 30 40 KJEB COC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409313347 IPRNEDLLKIPFMI-OAHLLOKOSA-N 587.427 4.946 30 40 KJEB CCOC(=O)[C@@H](C)Oc1cccc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c1 409318452 YFOMLXGSHGXQPX-HZPDHXFCSA-N 500.393 4.885 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)OC(C)C)c(OC)c1 1531310259 WYIAZQCXQKJPQB-GOQVHDTASA-N 560.445 4.902 30 40 KJEB CCOC(=O)c1c(-n2cc(C#N)c(=O)n(Cc3ccc(C)cc3)c2=O)c2ccccc2n1Cc1ccc(C)cc1 1400598 YZKIASMRQQCVKO-UHFFFAOYSA-N 532.600 4.716 30 40 KJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(Cl)cc1Cl 16741550 MMCKYROKNZXELD-JOCHJYFZSA-N 505.398 4.685 30 40 KJEB N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2cccc3c(NC(=O)c4ccc(S(=O)(=O)N(CCC#N)CCC#N)cc4)cccc23)cc1 97961227 MTQRTZCTRNSURA-UHFFFAOYSA-N 736.836 4.981 30 40 KJEB COc1ccc(/N=C2/S[C@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2Cc2ccc(F)cc2)cc1 100129373 UMJYTQAFYQLMLK-ITTUZNGYSA-N 507.543 4.693 30 40 KJEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 101311793 UFNCKTGZBKCRDN-QREYKJDBSA-N 540.482 4.707 30 40 KJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)c(OC)c2)cc1C 102718277 SGHSLFSWZSUYRM-CJJGVWJISA-N 502.567 4.905 30 40 KJEB CCC[C@@H](C)N1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N\c1ccccc1[N+](=O)[O-] 102928650 QPDNEINGZGYREL-QPHCSXNPSA-N 515.548 4.661 30 40 KJEB N#Cc1ccc(COc2c(I)cc(I)c3cccnc23)cc1 103053173 KCPMXWNACPOJIY-UHFFFAOYSA-N 512.088 4.895 30 40 KJEB CCCCCCCCCCCCCCCC(=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 110557604 BAWSSJDFJWGOBZ-AARHSHDHSA-N 585.735 4.667 30 40 KJEB CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(Cl)c(OCC#N)c(OCC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 163641750 OXZIANJXRVLZEI-FNGUVFISSA-N 626.440 4.949 30 40 KJEB Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3cc(I)c(OCC(=O)O)c(I)c3)S2)c1 408783548 OLIGRTYXXWWQMR-PXNMLYILSA-N 634.233 4.868 30 40 KJEB C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC 408816583 LWPNMSIAWQODHJ-WHNPURCTSA-N 614.521 4.657 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(I)c3OCC#N)c(=O)n2[C@@H]1c1ccccc1Cl 408821568 IYIOHARSOCSEOV-XQJRBFNUSA-N 654.313 4.612 30 40 KJEB COC(=O)C1=C(C)N(c2ccc(F)cc2)/C(=C\c2ccc(OCC(=O)Nc3ccc(OC)cc3)cc2)C1=O 409002391 UGBOSBZJSPKAPX-XYGWBWBKSA-N 516.525 4.729 30 40 KJEB COc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccccc4OC)c(OC)c3)S2)cc1 409005923 GOBZBALXEXLULD-BUVRLJJBSA-N 519.579 4.622 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(Br)cc(Cl)c2OC)C1=O 409053545 ZJBCTBUQNNGUOU-YBEGLDIGSA-N 522.804 4.973 30 40 KJEB CCN1C(=O)/C(=C\c2cc(Br)c(OCC(=O)O)c(OC)c2)S/C1=N/c1ccc(OC)cc1 409239316 MQSBLPBGMWBEJC-DAZATKBVSA-N 521.389 4.554 30 40 KJEB CCOc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)ccc1OCC(N)=O 409278397 DUQKTOLNRPZGIW-UHFFFAOYSA-N 561.392 4.717 30 40 KJEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c(OCC(=O)N3CCOCC3)c(OC)c2)cc1C(C)C 409294239 AOPSPGQIRYBRNQ-UHFFFAOYSA-N 614.699 4.641 30 40 KJEB C[C@@H](Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-])C(=O)O 409315130 IKOQPESHFFEBRL-CQSZACIVSA-N 543.374 4.849 30 40 KJEB CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OC(C)=O 409319862 MVGOLXDCTFMEIZ-ZDUSSCGKSA-N 531.363 4.787 30 40 KJEB CC(C)OC(=O)COc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409408636 YWLVTNFGDLDZMR-UHFFFAOYSA-N 520.929 4.838 30 40 KJEB COc1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3coc5ccc(OC)cc5c3=O)CC(=O)O4)C2=O)c(OC)c1 1081803624 UCCOKWQYTRMQNS-KPGAQZMISA-N 526.497 4.876 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OC(C)C)cc1 1531234478 ZBUGFVUYGHIFSU-PASSITCSSA-N 500.393 4.885 30 40 KJEB N#Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(Br)c4ccccc4C3(Br)c3ccccc32)cc1 3059141 HRNIWRXHMULBMC-SKGAXEKPSA-N 534.207 4.968 30 40 KJEB COc1cc(/C=C/C(=O)c2ccc(OC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)cc(OC)c1OC 9034070 DUDLUWWYMRDOCH-KPKJPENVSA-N 508.523 4.854 30 40 KJEB biogenic CN(CC1=C(O)C(=O)C(CN(C)Cc2c(O)ccc3ccccc23)=C(O)C1=O)Cc1c(O)ccc2ccccc12 29490831 BRYBNLKOYAFFBK-UHFFFAOYSA-N 538.600 4.744 30 40 KJEB C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1OC)C1=C(N=2)c2ccccc2CC1 40033105 SYTZCWDLCSJWLA-ZIRCPPMYSA-N 506.627 4.892 30 40 KJEB C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(F)cccc3Cl)c(=O)n2[C@@H]1c1ccc(OC(=O)c2ccco2)cc1 97946085 CEJWQHMMEWDOAU-XSZPGNIMSA-N 579.005 4.569 30 40 KJEB COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccnc1 100152199 YJWWOVBQIWVJFE-ZKMPZPQNSA-N 607.585 4.856 30 40 KJEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 101304859 KTGXSVHMFXKRIJ-NPQZQBQKSA-N 529.039 4.813 30 40 KJEB Cc1cccc(Oc2ccc(Cl)cc2N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 101308342 ULAVFVMUMQHLNH-MFMRVQOGSA-N 580.128 4.957 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1c(C)cc(Br)cc1C 103724065 BJLDGFQKOTUGCE-UHFFFAOYSA-N 574.501 4.521 30 40 KJEB COc1c(I)cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc1I 408855835 FGDNBEYVOXPYEH-ZSOIEALJSA-N 580.160 4.935 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cn(Cc2ccccc2Cl)c2ccccc12 408950554 MHQHDTBPOLDRFX-XLHOQBSHSA-N 632.117 4.864 30 40 KJEB CCOC(=O)COc1c(I)cc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OCC 409051173 BHODAIBHSPASLC-KPKCGWESSA-N 610.426 4.564 30 40 KJEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(Br)cc1OCC(=O)Nc1ccc(F)cc1 409095559 DCFWKVDIILWNBR-RPPGKUMJSA-N 532.326 4.754 30 40 KJEB CC(=O)Oc1c(Br)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409282486 HDEJMXCEYKLELX-UHFFFAOYSA-N 566.206 4.935 30 40 KJEB C#CCOc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1Br 409287104 SHGNNGNCJWCCSH-UHFFFAOYSA-N 503.194 4.939 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O[C@@H](C)C(=O)O)c([N+](=O)[O-])c1 409316581 ZOZNETDWALNJFN-LBPRGKRZSA-N 596.232 4.906 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)OC)c(OC)c1 409325537 ZTKZMBYBRRAENA-HUUCEWRRSA-N 516.392 4.504 30 40 KJEB COc1ccccc1NC(=O)COc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1OC 409369328 AXBNWWRGBPBOLN-UHFFFAOYSA-N 503.551 4.849 30 40 KJEB CCOC(=O)C1=C(C)N=C2SC(/C(O)=N/c3ccc(F)cc3)=CC(=O)N2[C@@H]1c1cc(OC)c(OC)c(OC)c1 1442304 NVPRZSNSYOTZOM-HSZRJFAPSA-N 555.584 4.847 30 40 KJEB Cc1ccc(-n2c(SC/C(=C/C(=O)C(F)(F)F)N3CCOCC3)nnc2-c2ccccc2)cc1C 2656138 QKYLLHMAMQCMPL-QNGOZBTKSA-N 502.562 4.991 30 40 KJEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 16734143 MEACLZBRDMARPR-VWLOTQADSA-N 513.034 4.820 30 40 KJEB CC(=O)Nc1ccc(C(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)NCc3ccc(C#N)cc3)C[C@H]2C(C)C)cc1 30882026 KYDHXXMPZPSSSK-NSVAZKTRSA-N 500.643 4.808 30 40 KJEB biogenic,in-vitro COC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@@H]1c1ccc(F)cc1 36037278 MOQVADOVDSQPPX-ZKMPZPQNSA-N 526.564 4.573 30 40 KJEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 97969267 MLKZGWLPVXKONV-XMMPIXPASA-N 558.568 4.646 30 40 KJEB CCOC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccs3)C2)[C@@H]1c1cccnc1 100172133 YIVMRIZADFHHHX-NKKJXINNSA-N 561.635 4.809 30 40 KJEB COc1ccccc1NC(=O)/C(C#N)=c1\s/c(=C\c2ccc(OCc3ccccc3)c(OC)c2)c(=O)n1-c1ccccc1 102666777 WCYYZJPHXIYZBM-YODQGMGSSA-N 589.673 4.637 30 40 KJEB COc1ccc2c(c1OC)C(=O)O[C@H]2C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(O)c(I)c1 150446536 QJFDJESKGHAZCZ-RIRGPFDCSA-N 634.339 4.948 30 40 KJEB O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1 253486895 AVPVIRDEOZPSQD-XDZVQPMWSA-N 553.412 4.827 30 40 KJEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(I)c(O)c([N+](=O)[O-])c3)S2)cc1Cl 408738587 MFTZUBWYVLNMCF-NSIKDUERSA-N 515.716 4.758 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1Br 408762280 NWTSYLYZWYDGRT-RIYZIHGNSA-N 597.057 4.961 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(OCc2ccc3c(c2)OCO3)c(I)c1 408958891 XGNJYMZTOMHCOM-HQXKZIQUSA-N 870.435 4.724 30 40 KJEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1 408987578 QLZPFVPDGHDXFP-YMWOEAMWSA-N 555.055 4.601 30 40 KJEB CCOC(=O)COc1c(Br)cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OCC 409213679 VIOWOTNPAVUMAI-DLIIZKKJSA-N 513.454 4.879 30 40 KJEB COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(OC)c1OC(C)=O 409298626 PFTIGSUFONYUMW-UHFFFAOYSA-N 513.506 4.643 30 40 KJEB O=C(O)COc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409305141 LWAUMSFHUXHZAV-UHFFFAOYSA-N 518.869 4.717 30 40 KJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1O[C@@H](C)C(=O)O 409308694 YKDMRHWZIKRWQS-VIFPVBQESA-N 618.076 4.735 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)O 409324105 RAJBTYQAKNFESY-NSHDSACASA-N 537.754 4.580 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCCC)c2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409344003 IZQRCZGSELHIGC-IBGZPJMESA-N 521.643 4.561 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409353430 KRXFUKHBSQFMKM-XMMPIXPASA-N 535.670 4.807 30 40 KJEB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Br)c1OCc1ccccc1C#N 409401376 XLVZNPBFTZKUEV-NHDPSOOVSA-N 580.391 4.771 30 40 KJEB Cc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)n1-c1ccc(OCc2ccc(C(=O)O)cc2)cc1 409404474 CYALVIXYFAUAQG-RGXZNCPUSA-N 509.562 4.512 30 40 KJEB C=C(C[N+](C)(C)C)N/N=C\c1oc(-c2ccc(OC)c(OC)c2)c(-c2ccc(OC)c(OC)c2)c1[N+](=O)[O-] 5824202 HDWCNESLFHUFHZ-MBTHVWNTSA-N 525.582 4.700 30 40 KJEB O=S(=O)(Oc1ccc(/C=N/Nc2cc(N3CCCCC3)nc(N3CCCCC3)n2)cc1)c1ccccc1 8407749 WBJGFEHNPWBCPX-SGWCAAJKSA-N 520.659 4.671 30 40 KJEB COC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(OC)cc3)N(Cc3ccccc3)C2=O)cc1 9850852 AXZDLUCCNZZNSX-JIDDHEAESA-N 503.580 4.642 30 40 KJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1C 9993844 OKEPCYVLAAIEMY-VWLOTQADSA-N 513.034 4.738 30 40 KJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cc1Cl 20192470 DGQUAMSTGBFNGW-VWLOTQADSA-N 513.034 4.773 30 40 KJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)[C@@H]2c2ccc(C(C)C)cc2)nc1C 102695993 UXDRUKKBTZXSOW-MRJHHRETSA-N 506.580 4.996 30 40 KJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2CCN(C)C)cc1 102714283 XIAPBBIMXOUBOB-DFXXOVSGSA-N 514.622 4.956 30 40 KJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 102876564 SHPUCVHFAYVULG-HOGKFDNTSA-N 510.388 4.556 30 40 KJEB CC(=O)Oc1cc2c(cc1Cl)C1(OC(=O)c3cc(C(=O)ON4C(=O)CCC4=O)ccc31)c1cc(Cl)c(OC(C)=O)cc1O2 150377244 WNFQKOAKDVHNLA-UHFFFAOYSA-N 626.357 4.633 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC 163984454 KOIAZFQVHMALDG-MIUGUJGPSA-N 721.573 4.871 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1c(OCc2ccccc2)ccc2ccccc12 408951229 MXIWXHICUZUTML-BYVFGRFUSA-N 624.694 4.939 30 40 KJEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 409098465 LSRDDRGHCYTAKY-MFKUBSTISA-N 556.575 4.751 30 40 KJEB C#CCOc1c(Br)cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1Br 409235418 POKRVEQJGLZHST-WOJGMQOQSA-N 504.178 4.625 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409353924 UUECSLXKIVWSAS-HNNXBMFYSA-N 532.439 4.896 30 40 KJEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1ccccc1Cl 409357360 IPBRFRRMSYOCOQ-UHFFFAOYSA-N 529.734 4.887 30 40 KJEB Cc1cc(Nc2nc(C(=O)N(C)CCCOc3ccc(Cl)cc3)cs2)nc([C@H]2CCCN(CC#N)C2)n1 585294346 QANSFJKOMJNZOG-IBGZPJMESA-N 540.093 4.883 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(OC)c1OCC#N 1531269244 TXHYHHSDOOOWDW-LGJNPRDNSA-N 503.784 4.948 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCC(OC)OC)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547139312 MVSSSTISUSBQOM-RBQGVIKNSA-N 620.120 4.723 30 40 KJEB biogenic CN(C)S(=O)(=O)c1ccc(C(=O)/N=C2\c3ccccc3CN2c2ncc(C(F)(F)F)cc2Cl)cc1 3207250 WYOZHUYCSPOUBN-ZTKZIYFRSA-N 522.936 4.611 30 40 KJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 8433263 CXBFBUXQRNJKCT-MHZLTWQESA-N 518.654 4.768 30 40 KJEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@H]3c3ccc(N(C)C)cc3)cc2)c1 8914741 VZXZLYLCAGTGPV-NDEPHWFRSA-N 513.638 4.780 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2ccccc2F)nc1C 9123639 VTULZPLARPYIQU-FQEVSTJZSA-N 510.543 4.867 30 40 KJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(SC)cc1 19881852 RAAIQOCQOWLLML-DCFHFQCYSA-N 523.651 4.977 30 40 KJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@H]2c2ccccc2[N+](=O)[O-])cc1 59091396 RMOSRROOMWMAQX-SANMLTNESA-N 527.533 4.914 30 40 KJEB CC(C)(F)C[C@@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 83259421 FWIVDMJALNEADT-RTWAWAEBSA-N 525.568 4.629 30 40 KJEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1cccc([N+](=O)[O-])c1 102864303 HQMZLFJAAVRFDT-ONQGDUAMSA-N 529.593 4.856 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 408727372 RMZSPOXBWSSIHW-GWRYVSOYSA-N 751.599 4.879 30 40 KJEB CCOc1cc(/C=C2/SC(=Nc3ccc(Cl)cc3[N+](=O)[O-])NC2=O)cc(I)c1OCC(=O)O 408748647 FYWKFSRDLMOLHJ-FRKPEAEDSA-N 603.778 4.607 30 40 KJEB C#CCOc1c(Cl)cc(Cl)cc1/C=c1\sc2n(c1=O)[C@H](c1ccccc1Cl)C(C(=O)OCC)=C(C)N=2 408822657 BQDWHEWKMZEEKO-ZRELAVNMSA-N 561.874 4.771 30 40 KJEB 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C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(-c5cccc([N+](=O)[O-])c5)o4)c(=O)n32)cc1 408847000 OPFVTQYHMXHFFU-CMISJSSVSA-N 571.611 4.531 30 40 KJEB CCOC(=O)COc1ccc(/C=C2\SC(=Nc3cc(Cl)ccc3OC)NC2=O)cc1Br 408855799 DXIVJUSZZUTJJR-NVMNQCDNSA-N 525.808 4.945 30 40 KJEB C=CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2 408928050 VHGTXODMPOMJPC-GTWFGUSFSA-N 613.530 4.533 30 40 KJEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(I)c(OCC(=O)OC)c(OCC)c2)C1=O 409002631 OTSUAWHNAQYSGY-UYRXBGFRSA-N 609.438 4.785 30 40 KJEB C#CCOc1c(Br)cc(Br)cc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2 409040637 HGRVHZJOKGOFMN-UHFFFAOYSA-N 505.206 4.925 30 40 KJEB C#CCN1C(=O)S/C(=C/c2cc(I)c(OCc3ccccc3)c(OCC)c2)C1=O 409044977 FAFMJRZTBGOFQF-CPNJWEJPSA-N 519.360 4.938 30 40 KJEB Cc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)C(C)C)cc1 409151839 IEVXSWIENNNULO-QFIPXVFZSA-N 522.700 4.793 30 40 KJEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc(OC)c1OCc1ccc(C)cc1 409243054 UZWQFGACLYTPIT-PCLIKHOPSA-N 541.604 4.851 30 40 KJEB C=CCc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)OC 409277490 CAVKKMBDCWUYNJ-UHFFFAOYSA-N 523.545 4.981 30 40 KJEB C[C@H](Oc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-])C(=O)O 409299778 VHXMOXLIUSXLID-NSHDSACASA-N 551.781 4.752 30 40 KJEB CCOC(=O)COc1c(OC)cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1OC 409304587 SBMIBHQGUDTBHX-UHFFFAOYSA-N 555.509 4.924 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409342559 GPOWVXARSWGVSN-JOCHJYFZSA-N 514.051 4.984 30 40 KJEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)cc1OC 409349132 UPQWIKCDDDNYFV-WOJGMQOQSA-N 674.254 4.591 30 40 KJEB C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)nc2sc3c(c2c1=O)CCC3 3267052 SOJIEDWZQQRXOC-UHFFFAOYSA-N 515.682 4.590 30 40 KJEB COc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c(Br)c(Br)c1O 4119357 PBEYZEBWVDIJHU-ZMOGYAJESA-N 569.302 4.537 30 40 KJEB COC(=O)[C@]1(C#N)[C@@H](c2ccc(OC)cc2)[C@H](C(=O)c2ccc(OC(C)=O)cc2)N2c3ccccc3C=C[C@@H]21 9009677 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CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OCC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1 103903681 XASUIOLLBMABRE-SELCLYCASA-N 609.704 4.656 30 40 KJEB COc1ccc(/C=C/C(=O)c2ccc(N3C(=O)C[C@H](Sc4nc(N)c(C#N)c(C5CC5)c4C#N)C3=O)cc2)c(OC)c1OC 113559981 XTPSKUGZJZTSIO-ZQDAFOGCSA-N 609.664 4.631 30 40 KJEB CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H]2OC(C)(C)O[C@@H]([C@@H]1C)[C@@H]2C)C4=O 263607646 SEJPVDHBDVWGKK-KAEWOUDQSA-N 693.790 4.858 30 40 KJEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(I)c1OCc1ccc(F)cc1 408751225 XXDOXIAWIOSOID-VROXFSQNSA-N 522.274 4.767 30 40 KJEB C#CCOc1ccc2ccccc2c1/C=c1\sc2n(c1=O)[C@@H](c1ccc(Cl)cc1)C(C(=O)OCC)=C(C)N=2 408816202 KXAYCBFQYOGNMQ-CMISJSSVSA-N 543.044 4.617 30 40 KJEB C#CCOc1c(I)cc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OCC 408849251 ZGVLWBBZGCWDSH-JOCHJYFZSA-N 569.395 4.833 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccccc3Cl)c(OCC)c2)C(=O)NC1=S 408903216 VVBBNJPOXIORHU-MHWRWJLKSA-N 535.847 4.893 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(C(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC 408924881 RQDYNIAUXGAJTF-FHMSYZJOSA-N 546.689 4.885 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2ccc(C(C)C)cc2)c1C 408948665 KWTBOSMUYOREMU-AXKHWPSZSA-N 603.720 4.738 30 40 KJEB C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)Nc3ccc(F)cc3)c(OCC)c2)C1=O 409048290 SFVUYBTYVCNJFO-XDHOZWIPSA-N 533.375 4.674 30 40 KJEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/c1ccc(COc2ccccc2[N+](=O)[O-])o1 409077025 CNYRQLMSIURGJQ-MMKWDCOCSA-N 519.513 4.993 30 40 KJEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)cc1OC 409154059 FSTQGMWXOYHTIT-YBFXNURJSA-N 594.452 4.709 30 40 KJEB C#CCOc1c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OC)c3)C2=O)cc(Br)cc1OC 409154579 KKNUYZIBALQZQH-DJKKODMXSA-N 593.839 4.585 30 40 KJEB CC(C)OC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409300176 UXJQTOZVQGGPPI-UHFFFAOYSA-N 545.390 4.577 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1Oc1ccc([N+](=O)[O-])cn1 409318126 XHJSKOYVWWYZPR-UHFFFAOYSA-N 553.329 4.997 30 40 KJEB C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 409336291 NJOWAQRBJCUEQT-AYTQJLEDSA-N 706.558 4.569 30 40 KJEB CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(Br)cc1OCc1ccccc1C#N 409410133 ZFSYMGPFYARHRK-MTJSOVHGSA-N 518.367 4.760 30 40 KJEB COC(=O)C[C@@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1coc2ccc(OC)cc2c1=O 524732002 SOXFHLHRIOBHHQ-XHOCJMFXSA-N 598.988 4.554 30 40 KJEB biogenic C=CCc1cc(/C=N/n2c(CCCC)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@@H](C)C(=O)O 1531270197 YWVGITYRPQHETM-SSVJFZKPSA-N 542.430 4.973 30 40 KJEB COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 1443256 ZODFNRPHOBPBSU-PNJMJVHGSA-N 507.543 4.724 30 40 KJEB O=S(=O)(Nc1ncccn1)c1ccc(-c2ccc(/C=N/NC(=S)Nc3ccccc3C(F)(F)F)o2)cc1 6142011 GGPVZJRZYFBOKM-IPPBACCNSA-N 546.556 4.877 30 40 KJEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2CCN(C)C)cc1 9353085 DRXLMBRZJPJBDU-HHHXNRCGSA-N 528.605 4.501 30 40 KJEB CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 32502641 VLEBOKMDBKRGRL-VPMQUISKSA-N 525.740 4.937 30 40 KJEB CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](CC(N)=O)C(=O)O)C2=O)cc1OCC 101015283 OQJDDWYUSIFTEO-RYYGCXQOSA-N 522.689 4.743 30 40 KJEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(O)cc1 102512540 RXAKAOASAGEUOS-UUALVTFQSA-N 500.595 4.653 30 40 KJEB COC(=O)c1sc(NC(=S)NC(=O)c2cc3ccccc3c(Br)c2OC)c(C#N)c1C 105308899 KAKWHGDDWJACKO-UHFFFAOYSA-N 518.414 4.766 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OCC)=C(C)N=3)cc1Br 105499105 ASGSAQYQOPXRHU-DLBLZJNESA-N 585.545 4.848 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)c(Br)c3)c(=O)n2[C@@H]1c1ccc(F)cc1 408817794 WUCMJQIDVIMDOI-ZEKHAJRLSA-N 618.484 4.740 30 40 KJEB 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 409033317 LJASRWGMYLUHFO-QPJBPQEWSA-N 583.106 4.812 30 40 KJEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OCC 409042133 BLMAWQZSEPLOMJ-RYOBIWAXSA-N 562.688 4.549 30 40 KJEB CCOc1cc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc(I)c1OC 409049998 ZGTXXHSMIDKFIN-JHUPEGBYSA-N 578.406 4.925 30 40 KJEB CCOC(=O)COc1c(Br)cc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OCC 409065198 DZPYJFFFLJCILH-KPKCGWESSA-N 563.426 4.722 30 40 KJEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3c(OCC#N)ccc4ccccc34)c(=O)n2[C@H]1c1ccc(Cl)cc1 409099169 QTLJIFXMLSNFQB-IAOUMNOZSA-N 571.102 4.813 30 40 KJEB CCOc1cc(/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 409144647 YRIAWMSYZMSXPW-BVHOXTEGSA-N 601.397 4.708 30 40 KJEB COC(=O)[C@@H](C)Oc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Br)cc1[N+](=O)[O-] 409280334 KXVLMVQQCLXSNF-GFCCVEGCSA-N 596.232 4.776 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1OCC(=O)Nc1ccccc1C 1531161959 NRRQQSVSPXDVSX-WKULSOCRSA-N 549.425 4.938 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)OC 1531249427 IMRYIBGRMFHRKR-UQJRAWQTSA-N 610.259 4.995 30 40 KJEB CCOc1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1O[C@H](C)C(=O)OC 1531311944 JHBJDGDAMSUDFV-RRIAJIOSSA-N 530.419 4.894 30 40 KJEB Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CC(C)(C)C2 2397904 GKBZOXSFCMQPIU-MHZLTWQESA-N 509.528 4.960 30 40 KJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cc1Cl 8981388 LHFCTFNMPQWIQE-IUKMQXEJSA-N 513.034 4.616 30 40 KJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@H]1c1ccc(Br)cc1 8987320 GNWVMMMETYPIPQ-LFVOPCPISA-N 506.466 4.676 30 40 KJEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC[C@H](c2ccccc2OC)N2CCCC2)c1 13009093 BHWCFBYMANJSJX-HHHXNRCGSA-N 519.667 4.643 30 40 KJEB COc1ccc(CCN2C(=O)C[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)S/C2=N\c2ccccc2)cc1 13403420 XONYMNPYPUFZKJ-GDHFJQHYSA-N 503.580 4.596 30 40 KJEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 14134261 RJGSVWRDFWCUTJ-UHFFFAOYSA-N 505.688 4.916 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C 34716306 RPQZWCKIKMWYGM-JOCHJYFZSA-N 514.051 4.984 30 40 KJEB COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1 35147181 NLDRMSSNXJQVSI-HHHXNRCGSA-N 517.578 4.850 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 35199487 XBMOJEWUNICFNB-IBGZPJMESA-N 507.660 4.747 30 40 KJEB COc1ccc(OC)c(NC(=O)C[C@@H]2S/C(=N/c3cccc(S(=O)(=O)N(C)C)c3)N([C@@H](C)CCC(C)C)C2=O)c1 102962507 DBZQEMUPSJVFCJ-ZYVYYLMASA-N 590.768 4.739 30 40 KJEB CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])C(=O)N2Cc2ccc(OC)cc2)cc1 102962580 DMUYNAWMZCFCIQ-WFZJQDAOSA-N 592.630 4.949 30 40 KJEB C=CCN1c2ccc(Cl)cc2C(c2ccccc2)=C(C(=O)NCCOc2ccc(F)cc2)S1(=O)=O 224579441 HRTHZZIVHUZMAM-UHFFFAOYSA-N 512.990 4.770 30 40 KJEB N#Cc1ccccc1COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1Br 408739409 BOPKCUPEXQTRTN-UDWIEESQSA-N 502.324 4.566 30 40 KJEB CCOc1cc(/C=C2/SC(=Nc3cccc(I)c3)NC2=O)cc(Br)c1OCC(=O)O 408749486 PKEKVQPUKSOFFS-LZYBPNLTSA-N 603.232 4.807 30 40 KJEB C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1OC 408844811 FJKXCFSLXFEAOB-FOWTUZBSSA-N 501.391 4.574 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)cc(OC)c1OCc1ccccc1F 408945427 HMXOBFRALLDGJZ-PIWJFTSUSA-N 748.546 4.538 30 40 KJEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cccc1OC 408989634 UQBSPNRWYQKQIF-SOEBIRPASA-N 552.652 4.509 30 40 KJEB C=CCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OCC)cc1)C(C(=O)OC(C)C)=C(C)N=2 409035747 QOVHMRFMXLNMLA-OCEWKHMESA-N 597.531 4.913 30 40 KJEB CCOC(=O)COc1c(I)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1I 409040392 HZCBIKWDYIHFDL-ZRJGMHBZSA-N 642.047 4.552 30 40 KJEB C=CCOc1c(Br)cc(/C=C2/C(=O)N(c3ccc(CC)cc3)C(=S)N2CC(=O)OC)cc1OC 409057704 KRNVEARJGHTAEP-MOSHPQCFSA-N 545.455 4.733 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(OCC)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409299083 YKWWARLSYHRHLN-HNNXBMFYSA-N 589.443 4.976 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(O[C@@H](C)C(=O)O)cc2)c1C 409306067 OXLLNZMLNLTEEG-KRWDZBQOSA-N 537.414 4.863 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC#N)c(OC)c1 409308748 YPEJGQGPKWJDLK-UHFFFAOYSA-N 534.208 4.667 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O[C@@H](C)C(=O)OCC 409323308 NIVLVIFOIZKKSQ-INIZCTEOSA-N 530.419 4.723 30 40 KJEB Cc1ccc(NC(=O)COc2c(I)cc(C=Nn3c(O)nc4ccccc4c3=O)cc2I)cc1 409347928 NQRQSDHAOHVFTH-UHFFFAOYSA-N 680.240 4.519 30 40 KJEB CCOC(=O)CN1C(=O)/C(=N/c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)c2ccccc21 409388528 MCLSTYFADZRATR-QCWLDUFUSA-N 501.608 4.587 30 40 KJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(O)c(OC)c1 9462949 XMYBPXBBYTWKRQ-MHZLTWQESA-N 517.578 4.903 30 40 KJEB CC(=O)N1CCC(C(=O)Nc2ccc(F)cc2)(N(Cc2ccc(C)cc2)C(=O)c2ccc(C#N)cc2)CC1 12533326 DGLICECBNGPDST-UHFFFAOYSA-N 512.585 4.668 30 40 KJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 97952202 WNIHEGPLTJJKKR-MHZLTWQESA-N 547.604 4.825 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1OCC 97952974 GFZLBEVKBGFQFL-MHZLTWQESA-N 528.561 4.595 30 40 KJEB O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3ccc4c(c3)OCO4)nc(OC(C(F)(F)F)C(F)(F)F)n2)cc1 101387560 GNGAFMCGGRNWGM-FLUNURKVSA-N 545.356 4.570 30 40 KJEB C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 107780925 XVJMUXANNPBGOU-UHFFFAOYSA-N 508.406 4.613 30 40 KJEB Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2Cc2ccc(F)cc2)c1 150495434 LTSIRNOMCDAALB-UHFFFAOYSA-N 648.786 4.809 30 40 KJEB COc1ccc(/C=C2/SC(=Nc3cccc(I)c3)NC2=O)c(Br)c1OC 408749073 KYNAAFYUEVVSCC-RIYZIHGNSA-N 545.196 4.963 30 40 KJEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1OCC 408837176 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CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OC)c(OC)c1 409296502 HVEKEELRFPALLH-UHFFFAOYSA-N 509.198 4.773 30 40 KJEB CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409304307 KWVHQHWAFYUMEV-OAHLLOKOSA-N 516.392 4.504 30 40 KJEB C#CCOc1c(Cl)cc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409315934 XJBSGGMINYUCDZ-UHFFFAOYSA-N 517.767 4.957 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(O[C@@H](C)C(=O)O)c(OCC)c1 409320825 CXAAOSTVDYETML-ZDUSSCGKSA-N 628.261 4.849 30 40 KJEB CCOC(=O)COc1c(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1OC 1531332857 VODDWNJNRSTKAT-PBEVGHANSA-N 516.392 4.505 30 40 KJEB CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)ccc1OCCC(C)C 20533206 GSFZZMJIFVDQQQ-WTYVLRPYSA-N 536.669 4.974 30 40 KJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Br)cc2)c(C)c1 24080556 QFIHZGGYQGTURA-HSZRJFAPSA-N 513.432 4.852 30 40 KJEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2cccc(Br)c2)cc(OC)c1OC 102052724 VZIYLFGZVRXQEL-RBZFPXEDSA-N 526.387 4.862 30 40 KJEB CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc(Br)c1OC 102560095 BTFJKAMLACKNDK-JEWAVWJGSA-N 596.540 4.766 30 40 KJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)[C@@H]2c2cccc(Br)c2)nc1C 102695111 YZPSBCMXZCFMRZ-GHNGSUTGSA-N 543.395 4.636 30 40 KJEB C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OC)cc1)C(C(=O)OCC)=C(c1ccccc1)N=2 103863356 MKBRNEPUWGQYRU-ZMVORIFESA-N 552.652 4.509 30 40 KJEB C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1Br 408782468 HFDAGNNFPDXHIR-SQWSFHKJSA-N 624.376 4.950 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OCc2cccc3ccccc23)c1 408938498 ANSPHGSDNQWLKZ-BYVFGRFUSA-N 624.694 4.939 30 40 KJEB 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(OCC)c1 408941271 CPCYIUJXWZCPPQ-JOTBEHJOSA-N 789.580 4.698 30 40 KJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(C)(C)C 409303990 ITIJWZASZWDOJB-UHFFFAOYSA-N 503.353 4.691 30 40 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COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Br)c(OCc3ccccc3C#N)c(OC)c2)C1=O 409105023 HSUNWDOKIMCGBS-UZPSYVQNSA-N 531.384 4.506 30 40 KJEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc(OC)c1OC 409156488 GAWKGNHMOLLLFL-UNOMPAQXSA-N 517.401 4.870 30 40 KJEB C=CCc1cc(/C=C2/NC(=O)N(C)C2=O)cc(OCC)c1OCc1ccc(I)cc1 409189957 OIGSAOXXBJHDDI-XDHOZWIPSA-N 518.351 4.520 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409356573 IAQPSDSHYMAEIL-QFIPXVFZSA-N 508.604 4.539 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc4c(c3)CN3CCCC3=N4)C[C@H]1C)C2=O 524730925 CNVVSOUQEUZHQP-ASHKIFAZSA-N 507.974 4.915 30 40 KJEB biogenic CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OC)c(Cl)c1 1531245271 WFJFPMRELVHJMG-BTIIEKFUSA-N 506.784 4.760 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)C(=O)OC)c(I)c1 1531318627 OXKWVMKVDMGKSI-XIXVAHAYSA-N 598.235 4.539 30 40 KJEB 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]2OC(C)=O)CCCC1 1560410718 GTNVTEDUTKLAAJ-MALYJANWSA-N 528.778 4.571 30 40 KJEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(CO/N=C/c5ccc(OC)c(OC)c5)nc4c32)cc1 1860289 ZRLBQXRXGVGMTI-UDMCBJCISA-N 569.618 4.868 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cn(CC=C)c5ccccc45)c(=O)n32)cc1 2049347 VKFXXWGULDOCKS-FHMSYZJOSA-N 539.657 4.504 30 40 KJEB COc1ccc(/N=C2\S/C(=C/c3ccc(OCC(N)=O)cc3)C(=O)N2CCc2c[nH]c3ccccc23)cc1 100253498 BMHCTRKOLWHFJX-WZDACRMJSA-N 526.618 4.887 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc(OC)cc2)nc1C 101278070 POQKNWZGKOKFOJ-JEFHYQBXSA-N 546.601 4.753 30 40 KJEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(CC)CC)c1 101313778 NYUHTGCYKBUTJC-MNEKTFPPSA-N 504.627 4.728 30 40 KJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 102524372 XEPCQDLOWQXFNG-JBCNATCCSA-N 506.580 4.962 30 40 KJEB C=C(O[C@H]1C(C)=C2[C@@H]([C@H]1OC(=O)CCCCCCC)[C@](C)(OC(C)=O)C[C@@H](OC(=O)CCC)[C@]1(O)[C@@H]2OC(=O)[C@]1(C)O)/C(C)=C\C 103918173 WILGDJPLXKHUEY-XMDHQUDUSA-N 648.790 4.915 30 40 KJEB COC(=O)[C@]1(C#N)[C@H](c2ccc(OC)cc2)[C@@H](C(=O)c2ccc(OC(C)=O)cc2)N2c3ccccc3C=C[C@H]21 253487477 KUCUPZPBWTYCCF-NFAPWKBDSA-N 522.557 4.554 30 40 KJEB C#CCOc1c(Br)cc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccccc2)cc1OCC 408566555 FOIQDSILWPRCIZ-FQEVSTJZSA-N 517.405 4.859 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Br)c(OCC=C)c(OC)c4)c(=O)n32)cc1 408853225 QAQAXQKMPXBPDL-KDSDTBODSA-N 625.541 4.699 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Cl)c(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1 408916845 ZTDUJXSBPVSFKT-AYTQJLEDSA-N 630.122 4.899 30 40 KJEB CCOc1cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccc(Cl)cc1 408957832 UIQRVKFXQFXGCK-RSKXLVJXSA-N 653.132 4.838 30 40 KJEB Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/Nc3cc(N4CCCCC4)nc(N4CCCCC4)n3)cc2)cc1 408970778 KAVBEQYBOKZENG-XHLNEMQHSA-N 534.686 4.979 30 40 KJEB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cc(I)c(OCc4ccc(C#N)cc4)c(OC)c3)c2=O)=N1 409042591 YMKIVJYYDCQDRX-LCQSEVKBSA-N 691.547 4.862 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OC)c1OCc1ccccc1F 409069870 YDVHUMNXGHNEOC-HZHRSRAPSA-N 544.535 4.595 30 40 KJEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)cc1Br 409188399 HEUKPDGRDLFFAA-CPNJWEJPSA-N 543.414 4.863 30 40 KJEB COc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OCc1ccc([N+](=O)[O-])cc1 409292628 FGLKNEWULFFQGQ-UHFFFAOYSA-N 523.343 4.845 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1cccc(F)c1 409306035 YEYPJTRUDXKIBT-UHFFFAOYSA-N 511.307 4.976 30 40 KJEB COC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409306960 SNLBMFCQWJWGGX-OAHLLOKOSA-N 512.950 4.828 30 40 KJEB C#CCOc1c(/C=C2\SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(Br)cc1OC 409326849 FIXDFMLDDLMOOM-MFOYZWKCSA-N 505.371 4.784 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(I)cc1C 409343910 FXABQFCYOGDYTF-UHFFFAOYSA-N 581.867 4.691 30 40 KJEB Cc1ccc(NC(=O)COc2c(Br)cc(Cl)cc2C=Nn2c(O)nc3ccccc3c2=O)cc1 409362898 SJHFSZAHUGWQPK-UHFFFAOYSA-N 541.789 4.726 30 40 KJEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccc(OC(C)=O)c(OC)c2)cc1OC 650171 UJJWMLWIUYXFAF-PBBNMVCDSA-N 549.620 4.951 30 40 KJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 8383715 ZPJQFFRJGRDOJG-HRFSGMKKSA-N 518.654 4.608 30 40 KJEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccccc3)cc2)c1 20228180 MZDAEZLUOUBGOQ-GDLZYMKVSA-N 526.633 4.875 30 40 KJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 21486962 MMVFXAIGIUHFOS-HHHXNRCGSA-N 520.670 4.992 30 40 KJEB 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)NC[C@@H](CC(=O)O)c1ccccc1 70697181 QYFJLFPMQBZNPI-WYKKUMGASA-N 607.744 4.517 30 40 KJEB biogenic O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 101304863 KTGXSVHMFXKRIJ-MQQGMSMNSA-N 529.039 4.813 30 40 KJEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 102888860 VCFFQFQDCLUMRH-ZHHPLPSFSA-N 529.530 4.910 30 40 KJEB CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 150663629 JKWZSXRZVBWPNR-ULUMMAHWSA-N 710.779 4.605 30 40 KJEB C#CCOc1c(I)cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc1OCC 408534236 UIVIEDNQFGXFBZ-UYRXBGFRSA-N 518.376 4.902 30 40 KJEB COc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Cl)NC2=O)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 408755203 ZKQUYQWKLUUYNH-SRZZPIQSSA-N 590.979 4.824 30 40 KJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1 408798194 VBGDUZWAPQPGTN-VWLOTQADSA-N 512.518 4.924 30 40 KJEB C#CCOc1c(I)cc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1Cl)C(C(=O)OCC)=C(C)N=2 408834595 LJSVAKAAPFRYHV-AFHVAHMMSA-N 697.776 4.831 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccccc4Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c(=O)n32)cc1 408853235 QEBIHZZGMCJAPS-HRIDGTDGSA-N 642.646 4.972 30 40 KJEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(I)c(OCC#N)c(OC)c2)C1=O 409000049 DNHPAVGRQMEACT-AQTBWJFISA-N 562.385 4.746 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3OCc3ccc(C#N)cc3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409034997 IQBSAFMZPWYQAZ-PNUVFATHSA-N 702.185 4.853 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(I)c(OC)c(OCC)c2)C1=O 409053896 RSKXHKCLWVXMRU-AQTBWJFISA-N 579.412 4.560 30 40 KJEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc1OCC 409148368 PLYGIXNQKUOIJL-XDHOZWIPSA-N 573.440 4.872 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(OCC#N)cc2)c1C 409289262 FLJMURXGOYDFDQ-UHFFFAOYSA-N 504.388 4.914 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)Nc2ccc(F)cc2)cc1 409290508 MBUORKMLAJYEFX-UHFFFAOYSA-N 523.362 4.760 30 40 KJEB CCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1 409307809 UYDFUBHNRUFIKR-UHFFFAOYSA-N 625.560 4.509 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC(=O)OCC)c2ccccc12 409318740 XTEPLKMELQNFHM-UHFFFAOYSA-N 509.404 4.820 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409351520 WUMZLZPTLJGLAR-CYBMUJFWSA-N 535.413 4.901 30 40 KJEB COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(Br)cc1O 1531162038 OYVYDYQBHRVGHI-RMORIDSASA-N 509.198 4.815 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n([C@@H](C)C(=O)OC)c2ccccc12 1531245189 RZRABRXKZSVZIF-JZNDDVEWSA-N 509.404 4.991 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(O[C@@H](C)C(=O)O)c([N+](=O)[O-])c1 1531269818 LSLQIWYWTNYEET-QPDIMOPTSA-N 582.205 4.516 30 40 KJEB C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(/N=C/c2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)C1=O 3383433 SWDGNGLMGDFECE-KDQKKPGHSA-N 559.529 4.713 30 40 KJEB CCOC(=O)c1oc2ccc(Br)cc2c1COC(=O)CO/N=C(\C)c1ccc2c(c1)OCO2 13098441 DKMRVDBXNZICGU-DHRITJCHSA-N 518.316 4.585 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(OC)c(OC)c4)[C@@H]3c3ccco3)c2c1 35164015 RHCGGWQQALGKGK-VWLOTQADSA-N 502.523 4.608 30 40 KJEB CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 36638532 ICOVFACSVIKABY-JNFCWKCZSA-N 525.740 4.793 30 40 KJEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC 97967074 RLUKCMGXYZCWRI-SMSORMJASA-N 578.706 4.888 30 40 KJEB CCCCCN1C(=O)/C(=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2OC)c2ccccc21 97980708 VWIPBJAIGHDQEI-AZPGRJICSA-N 537.598 4.757 30 40 KJEB CC(C)CN1C(=O)/C(=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2Cl)c2ccccc21 97980732 IVEQSPWSOUHBRX-SLEBQGDGSA-N 527.990 4.868 30 40 KJEB CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2C)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccs3)C2)[C@@H]1c1cccnc1 100174258 VQAXEJIQHVFPNY-DCEDVJGZSA-N 602.669 4.887 30 40 KJEB CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2Cc2cccs2)cc1 100823974 YMTNDPVSYYWLEA-XTXFTEQFSA-N 537.619 4.784 30 40 KJEB COc1cccc(NC(=O)C[C@H]2S/C(=N/S(=O)(=O)c3ccc(Cl)s3)N(c3ccccc3)C2=O)c1 100975589 WNFDAAZHHXFRNR-RXYYWTOOSA-N 536.056 4.632 30 40 KJEB O=C(C1=C[C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1 101064573 AVPVIRDEOZPSQD-ROXDYWFKSA-N 553.412 4.827 30 40 KJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 102714788 KHZJVPJMAWLNIK-NPJIAGGLSA-N 502.523 4.550 30 40 KJEB Cc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(S(C)(=O)=O)cc3s2)cc1 102858660 IAYXHLYCDWHQDF-YDJIHCHBSA-N 510.618 4.696 30 40 KJEB CCOc1cc(/C=C2/SC(=Nc3cccc(Cl)c3)NC2=O)cc(I)c1O 408748251 AUQURTJQHKZTRZ-OVCLIPMQSA-N 500.745 4.941 30 40 KJEB COc1cc(/C=C2/SC(=Nc3ccccc3Br)NC2=O)cc(I)c1O 408750237 YLSAVJJUBIBGGX-RIYZIHGNSA-N 531.169 4.660 30 40 KJEB C=CCn1c(C)c(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 408821135 CVJQRFZMXOXICV-CSJROMOCSA-N 511.647 4.556 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccc5[nH]c6ccccc6c5c4)c(=O)n32)cc1 408855023 LTFVMYOJBLWXNK-NNAGEYCMSA-N 549.652 4.998 30 40 KJEB O=C1NC(=Nc2ccccc2F)S/C1=C\c1cc(I)cc(I)c1O 408871637 IAXYKTHLAPBWKD-MLPAPPSSSA-N 566.133 4.632 30 40 KJEB C=CCOc1c(I)cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1I 409232357 OFMFMGFLCNLYFJ-GZTJUZNOSA-N 586.167 4.554 30 40 KJEB NC(=O)Cn1cc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)c2ccccc21 409386630 VYSNYANKZCXLPV-AKJIXFPRSA-N 510.575 4.629 30 40 KJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)c(OCc2ccc(Br)cc2)c([N+](=O)[O-])c1 409403611 AFPFZGQVFHBGOC-HZVDNRATSA-N 530.762 4.731 30 40 KJEB CCOC(=O)[C@H](C)Oc1cc(N(C)C)ccc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531099676 MMDXYQQGKWAXDT-YYABEBHCSA-N 543.462 4.735 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(OC(C)=O)c(OC)c1 1531205266 HHUKDNKSRPRTLC-BHGWPJFGSA-N 584.208 4.532 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(Br)c1OCC(N)=O 1531318299 GQDOYJSRFYANGF-DFZVVERJSA-N 570.669 4.835 30 40 KJEB COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1cccc([N+](=O)[O-])c1 2784380 DPWHVZASUOGWJZ-DCFHFQCYSA-N 520.582 4.933 30 40 KJEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCOC)cc1OC 5918780 VIMZWVGSEJMSME-WXTAPIANSA-N 509.599 4.812 30 40 KJEB O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc(Br)c1)c1ccc(Cl)cc1 9008562 VITWRQLIRHFYLM-HXUWFJFHSA-N 500.780 4.968 30 40 KJEB COc1cc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCCN(C)C)ccc1O 9312131 YIWBRZOLMDFLNX-MUUNZHRXSA-N 530.621 4.818 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(OC)c(OC)c4)[C@@H]3c3cccc(O)c3)c2c1 59090454 FYDZLMMHBZFPQQ-MHZLTWQESA-N 528.561 4.720 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C 101278003 SDZXCRUESQGPBF-MRJHHRETSA-N 549.561 4.646 30 40 KJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)c(F)c2)[C@H]1c1cc(OC)ccc1OC 102612784 PTCLPRYMAZKNOX-CJJGVWJISA-N 528.621 4.784 30 40 KJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 102735258 LRGLOGHYCUXFPO-BBHPREIXSA-N 568.670 4.733 30 40 KJEB Cc1ccc(Nc2nc(C)c(C(=O)C/C(=N/NC(N)=S)C(=O)Nc3ccc(Cl)cc3C)s2)cc1 104301119 MTEGJYBTUXWPGT-MIXAMLLLSA-N 515.064 4.866 30 40 KJEB C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@H](C)NC(=O)c1ccccc1F 108018564 IJJLYMRQQBISBX-HNNXBMFYSA-N 524.647 4.637 30 40 KJEB COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]12C 256979548 DFHONFBSIXLQBU-FOMSSHHUSA-N 502.648 4.807 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OCC#N)ccc4ccccc34)c(=O)n2[C@H]1c1ccccc1Cl 408833973 UCRWVEFTKXGUEA-SJJVXOANSA-N 544.032 4.507 30 40 KJEB COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(OC)c1O[C@@H](C)C(=O)O 409291611 YBGVLUNLGDKPDD-INIZCTEOSA-N 513.506 4.561 30 40 KJEB COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)OC(C)C 409292266 SRVYMILEQHCFDJ-UHFFFAOYSA-N 575.416 4.586 30 40 KJEB C#CCOc1c(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OCC 409292941 VYSZISUQCGYULQ-UHFFFAOYSA-N 519.193 4.523 30 40 KJEB Cc1nc(Nc2nc(C(=O)N(C)CCCOc3ccc(Cl)cc3)cs2)cc(C2CCN(CC#N)CC2)n1 585294412 QTWNWPNOEAMIMU-UHFFFAOYSA-N 540.093 4.883 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(=O)OC)c(OC)c1 1531325295 KUJMGWMQXFVGBZ-RCMPGLAHSA-N 581.261 4.878 30 40 KJEB COc1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@@H]4c2ccc(OC)c(OC)c2)cc1 2424148 SUDJQPPDQBNCJI-QHCPKHFHSA-N 512.566 4.985 30 40 KJEB CCOC(=O)COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3cccnc3)C2=O)cc1OC 9264753 YNDQZUWYUWFKLA-GDXYPYGWSA-N 503.580 4.836 30 40 KJEB COc1ccc(Nc2nc(N/N=C/c3cccc([N+](=O)[O-])c3OC)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1 49757407 OLGAPOOAHYRCHH-AFUMVMLFSA-N 531.489 4.638 30 40 KJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(OC)c(OC)c3)sc2c1 97967297 LORXUGBBSXKGGX-VWLOTQADSA-N 560.584 4.876 30 40 KJEB COC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(F)cc1 100152196 PLAOICCFBXNWGK-DMTNHVFBSA-N 574.580 4.720 30 40 KJEB C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC)CCC)cc2)sc2cc(C(=O)OCC)ccc21 100874102 UIZZNLSNKJXEIM-RQZHXJHFSA-N 529.684 4.617 30 40 KJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@@H]1c1cccc(Br)c1 102493552 NRJUMSTXILLAMH-MOBKVPTQSA-N 527.415 4.967 30 40 KJEB CCOC(=O)C[n+]1ccc(C(=O)CC2(O)C3(Cl)[C@@]4(Cl)C5(Cl)C(Cl)(Cl)C6(Cl)[C@]4(Cl)C2(Cl)[C@@]6(Cl)[C@]53Cl)cc1 150394516 SZNASNVQPZOWPP-CBWSOEPYSA-N 698.876 4.904 30 40 KJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)c(O)c(I)c1 408789084 NXESYYKFTOMLLB-MRXNPFEDSA-N 552.162 4.501 30 40 KJEB C=CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1OCC 408985104 VGXVUQLXONESDH-SXGWCWSVSA-N 566.779 4.883 30 40 KJEB CCOc1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc(I)c1O 409162522 WGHRIIZXCJPTQM-YFLNJTSXSA-N 564.379 4.622 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCc2cccc(C(=O)O)c2)c([N+](=O)[O-])c1 409278513 DKIBQLMKAOZKRY-UHFFFAOYSA-N 581.379 4.798 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)Nc2ccc(F)cc2)c([N+](=O)[O-])c1 409290673 AEDMLJKVLKTTON-UHFFFAOYSA-N 598.385 4.677 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC(=O)Nc1ccc(C)cc1 409301604 BCYYFITVFSVMDX-UHFFFAOYSA-N 549.425 4.938 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(=O)OC)c(OC)c1 409313320 OCXMMEHCFQKDRK-UHFFFAOYSA-N 628.261 4.549 30 40 KJEB CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(I)c1OCc1ccccc1C#N 409408907 SBDOAIYOOJDLKI-MTJSOVHGSA-N 565.367 4.602 30 40 KJEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1 20219215 LFHZOIHZQYFZNS-HHHXNRCGSA-N 522.642 4.563 30 40 KJEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl 101311040 BWSNKOPANFIIIB-AUGDDYMYSA-N 523.385 4.856 30 40 KJEB C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc1OC 408803283 NFCXSZCNLJLOCL-HYARGMPZSA-N 608.388 4.557 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(Cc4ccc(C#N)cc4)c4ccccc34)c(=O)n2[C@H]1c1ccc(C)cc1 408824176 PZQKRSUYTYEFQE-OIUASMPBSA-N 572.690 4.981 30 40 KJEB C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)c1 408831952 WKFYTMSACYUYEF-LUDQZLGDSA-N 548.970 4.559 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(-c5ccc(C)c([N+](=O)[O-])c5)o4)c(=O)n32)cc1 408852111 CFFLVHNGSQZDDH-ASZNLBCTSA-N 585.638 4.840 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)c(OCc2ccccc2F)c([N+](=O)[O-])c1 408939740 BNRXXRGVCNPLMI-DTOFOBAQSA-N 716.517 4.596 30 40 KJEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Br)c1OCc1cccc([N+](=O)[O-])c1 409101082 PLSMEHFBNWVGCR-FOKLQQMPSA-N 502.281 4.694 30 40 KJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)O)c(I)c1 409280475 JIDPUGAHSWSOFZ-GFCCVEGCSA-N 584.208 4.621 30 40 KJEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)Nc1ccccc1 409282084 OSPLABMHECLQCD-UHFFFAOYSA-N 535.398 4.766 30 40 KJEB CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 409304951 UGPFCVDVZVPABX-CVEARBPZSA-N 530.419 4.894 30 40 KJEB O=C(COc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br)N1CCOCC1 409401610 DNGKJRBVSCMJEU-UHFFFAOYSA-N 581.854 4.599 30 40 KJEB 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)CCC3 524731157 LOLRXNNTBGXCRA-YTGAJVGGSA-N 608.043 4.700 30 40 KJEB biogenic COc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(Cc3cccc(OC)c3OC)C(C)=C2C(=O)c2ccccc2)cc1OC 1837910 WOXVNPDWDVUSDL-SSEXGKCCSA-N 598.574 4.951 30 40 KJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(CC)CC)cc1OCC 9311993 YQCJYGWANILUKR-NGAXIMOQSA-N 522.642 4.571 30 40 KJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2O)[C@H]1c1ccccc1F 20309273 FVWYOGQFBYHJPG-OAQYLSRUSA-N 505.384 4.604 30 40 KJEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCc5ccc(C(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@@]21C 85902315 SYHYUYXIFUNFHB-FLDIAEDPSA-N 518.654 4.701 30 40 KJEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(C(=O)OC)cc3)sc2c1 102553728 NSOLARVRPSXNKF-IUKMQXEJSA-N 572.595 4.879 30 40 KJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2cccc(OC)c2)cc1 102864413 XKKRKYWPWWIMRL-AYWGPLOBSA-N 502.548 4.948 30 40 KJEB COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102927525 ADULWKQPJDXXHP-HOGKFDNTSA-N 518.522 4.857 30 40 KJEB Cc1cccc([C@@H]2N=C(N)N=C(SCC(=O)Nc3ccc(Cc4ccc(NC(=O)CSC5=NC(N)=N[C@@H](c6cccc(C)c6)N5)cc4C#N)c(C#N)c3)N2)c1 150426323 YQTGSNMWLSMBGU-VSJLXWSYSA-N 768.933 4.926 30 40 KJEB CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCN(c3ccccc3F)CC2)=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 245226306 QBAQMIINEFICKO-WWGOZCQQSA-N 873.972 4.919 30 40 KJEB O=C1NC(=Nc2cccc(Cl)c2)S/C1=C/c1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 408748726 GWQIEDUUMDNOTE-UDWIEESQSA-N 515.956 4.908 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1c(C)n(Cc2ccccc2F)c2ccccc12 408959097 YGRGQNLPYRCQQV-QBDTUBIFSA-N 629.689 4.658 30 40 KJEB C=CCc1cc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc(OCC)c1OCC(=O)Nc1ccc(F)cc1 409094857 GAXWFJRSZOLPNX-KGENOOAVSA-N 544.626 4.646 30 40 KJEB CCOC(=O)COc1c(I)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OC 409280478 KEOVIBSNIZWEQF-UHFFFAOYSA-N 589.430 4.882 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1OCC(=O)OCC 409321639 UELIEOUTCLPSDT-UHFFFAOYSA-N 581.261 4.707 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 409354023 WSHLMPFNVSDCCP-UHFFFAOYSA-N 527.075 4.590 30 40 KJEB COC(=O)[C@@H](C)Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 409402887 GMSUQYGJTRBELT-OAHLLOKOSA-N 551.353 4.557 30 40 KJEB Cc1cc(C)c2nc([C@H](C#N)C(=O)c3nc(N4CCC(Cc5ccccc5)CC4)ncc3Cl)[nH]c(=O)c2c1 3186607 UNEXTUOBXRPMSD-JOCHJYFZSA-N 527.028 4.933 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccccc2F)nc1C 9357027 SDOKYIFYTXNTFR-LRTDBIEQSA-N 522.554 4.874 30 40 KJEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3n(c2=O)[C@H](c2ccc(C(=O)OC)cc2)C(C(=O)OC)=C(C)N=3)cc1C 97947474 YILFBAOKWHBHRB-QZVQSRICSA-N 660.752 4.921 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@H]2c2cc(OC)c(OC)c(OC)c2)nc1C 97967046 MJNGPUDHQFPTMZ-HSZRJFAPSA-N 594.642 4.920 30 40 KJEB COc1ccc(CN2C(=O)[C@@H](CC(=O)Nc3ccc(OC)c(OC)c3)S/C2=N\c2ccccc2)cc1OC 97982023 HKADJGSNIUHGSD-DXWCKFLSSA-N 535.622 4.882 30 40 KJEB O=C(C1=C[C@@H]2[C@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@H]3[C@@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 100832378 FFHLVLZSJBXLPG-POTDNYQPSA-N 526.951 4.857 30 40 KJEB O=C1C(NS(=O)(=O)c2ccccc2)=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)c2ccccc21 102413569 ODCHRKDEOVTMGW-UHFFFAOYSA-N 563.679 4.663 30 40 KJEB O=C(C1=C[C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1 103552635 OFAQWAKBQTWRLJ-FXSWLTOZSA-N 571.402 4.966 30 40 KJEB CCOC(=O)COc1c(Br)cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1OCC 408968016 YPDFMKWKNGLDKB-XDHOZWIPSA-N 519.417 4.990 30 40 KJEB 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 409033349 LARWDJZJGGTOAE-ASZHOJRSSA-N 797.462 4.681 30 40 KJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc(Br)cc2)c(OC)c1 409132965 PQVKPSFMUTXJCS-OAQYLSRUSA-N 514.372 4.501 30 40 KJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc(OCC)c1OCC 409205932 RJQVCKWZLSGDOT-XIEYBQDHSA-N 551.665 4.724 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OCC 409294446 OQXKDLPGTXQSBS-CYBMUJFWSA-N 536.810 4.732 30 40 KJEB CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(=O)N1CCOCC1 409316826 NGZANEJGYGGIIN-QGZVFWFLSA-N 650.368 4.954 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC(C)=O)c([N+](=O)[O-])c1 409325259 XIUFKBUUVDQZND-UHFFFAOYSA-N 521.755 4.871 30 40 KJEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCC(=O)Nc1ccccc1 409403997 OHCKVFWTCBOLMH-UHFFFAOYSA-N 504.546 4.972 30 40 KJEB CC(=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 514288178 TXNJCXRRMWHWPI-RMKUMTCJSA-N 526.029 4.519 30 40 KJEB biogenic,in-vitro 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COC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@@H]1c1ccc(F)cc1 100152168 SDYKWOLDWQXINH-HVCNVCAESA-N 544.554 4.712 30 40 KJEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)ccc1OCCC(C)C 102484353 FQFAFEVMHGVQPF-QOISPNJLSA-N 578.706 4.588 30 40 KJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 102928457 ULDGDONNLYFMSN-HOGKFDNTSA-N 517.519 4.848 30 40 KJEB CCOC(=O)c1ccc(/N=C2\S[C@H](c3ccccc3)C(=O)N2S(=O)(=O)c2ccc(OCC)cc2)cc1 102934838 YJSCIVYQJQOWDK-SKWYYERQSA-N 524.620 4.955 30 40 KJEB O=C(C[C@H]1S/C(=N\c2ccc(F)cc2)N(CCCN2CCOCC2)C1=O)Nc1cccc(Cl)c1Cl 102961787 WPTFNEUCDYLNFC-UVVVPPGDSA-N 539.460 4.815 30 40 KJEB COCCN(CCOC)c1ccc(/N=N/c2c(Br)cc([N+](=O)[O-])cc2C#N)c(NC(C)=O)c1 111487277 IMTYOCTYFKYQBZ-OCEACIFDSA-N 519.356 4.702 30 40 KJEB C=CCSc1nnc(NC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)s1 224492220 OEVRMASAFWPQJW-UHFFFAOYSA-N 515.469 4.957 30 40 KJEB O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1 253486896 AVPVIRDEOZPSQD-ZJSPYRCASA-N 553.412 4.827 30 40 KJEB O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3[C@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 253487739 PDKSISDXLDTXHJ-XDZVQPMWSA-N 553.958 4.626 30 40 KJEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1I 408777264 XIFFJLYWMKPDFO-RIYZIHGNSA-N 587.595 4.938 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OCC 408820141 VNWFDGGBVYFCPP-QYTZQGLJSA-N 584.097 4.938 30 40 KJEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OCC 408909666 GZZYHEPPINKGHL-QCLXOHTFSA-N 608.716 4.745 30 40 KJEB 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(OCC)c1 408941269 CPCYIUJXWZCPPQ-IUXVCIAQSA-N 789.580 4.698 30 40 KJEB C=CCc1cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccccc1F 408943019 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C#CCOc1ccc(Br)cc1/C=C1\SC(NC(=O)c2ccccc2Cl)=C(C(=O)OCC)C1=O 8396226 XVRGAZJRNDYKBS-UYRXBGFRSA-N 546.826 4.976 30 40 KJEB O=C(NCC/N=C(\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 97948099 QVRJRHUMFTVYEN-UHFFFAOYSA-N 552.156 4.996 30 40 KJEB O=C(C[C@H]1S/C(=N/S(=O)(=O)c2ccc(Br)cc2)N(C2CCCCC2)C1=O)Nc1ccccc1 101042737 GEWAAHVNLKLHLU-UAPGPWSHSA-N 550.500 4.799 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OCC 107633556 GFUWHHHLWPTGCY-GJFKPFFXSA-N 585.509 4.904 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC 408783551 MURKQXRKPBHBKD-YNMQQHPQSA-N 600.096 4.557 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc(C)cc2)c(Br)c1 408942610 DVSAASQBYFFRKC-UVTRAYBSSA-N 667.557 4.857 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc(F)cc2)c(I)c1 408946033 HZWTWOZVJLAFMN-KKVRIENKSA-N 718.520 4.530 30 40 KJEB CC(=O)Oc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409279393 IOLVHZXNFFAXNW-UHFFFAOYSA-N 521.755 4.826 30 40 KJEB COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1O[C@H](C)C(=O)O 1531180307 ZKHCBCVSJHORPF-KKVYMNCZSA-N 536.810 4.853 30 40 KJEB COc1cc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nnc(C)s2)cc(Br)c1O 98046548 OSNAYSHYXXHYLI-SFHVURJKSA-N 542.367 4.852 30 40 KJEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C2=C(N=3)c3ccccc3CC2)cc1OC 104658366 YCJHSVRLUCARMD-NBQDTTAVSA-N 566.679 4.909 30 40 KJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1 408550264 FIQAZDPKVFVKQJ-LFVJCYFKSA-N 551.621 4.960 30 40 KJEB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3sc4c(c3C#N)CCN(C)C4)n2)cc1 408583232 SSQHBPMZFMDVDJ-UHFFFAOYSA-N 519.574 4.823 30 40 KJEB CN1C(=O)/C(=C/c2cc(Br)c(OCC#N)c(I)c2)S/C1=N/c1ccc(C(=O)O)cc1 408796936 PTXMPYYQIVZJJN-XDUDMTAMSA-N 598.216 4.888 30 40 KJEB CCOc1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc(I)c1OC 409049995 ZGTXXHSMIDKFIN-FWXBDEBKSA-N 578.406 4.925 30 40 KJEB CCOC(=O)[C@@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409282083 MMDXYQQGKWAXDT-MRXNPFEDSA-N 543.462 4.735 30 40 KJEB CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OC(C)=O 409297307 VZTNQWHFINEEKT-UHFFFAOYSA-N 531.363 4.571 30 40 KJEB COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(I)c1OCC(=O)N1CCOCC1 409306592 QEOHHFWXXXGCKX-UHFFFAOYSA-N 694.482 4.551 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(=O)N2CCOCC2)c(Br)c1 1531310469 WRVXHNAILGYBRC-XODNFHPESA-N 671.184 4.756 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(O[C@@H](C)C(=O)OCC)c([N+](=O)[O-])c1 1531325264 GNBOKLPTHFYJCQ-UQJRAWQTSA-N 565.808 4.886 30 40 KJEB COc1ccc([C@@H]2C(C(=O)Cc3ccccc3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)c(OC)c1 35164325 MSZZLRWJHQJKLR-GDLZYMKVSA-N 526.589 4.944 30 40 KJEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3cccs3)c(=O)n2[C@H]1c1ccc(OC)cc1 97947125 LHHDJWQHGHFKTO-JQTKYWOZSA-N 594.718 4.887 30 40 KJEB 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4.967 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(OC)c(OC)c2)nc1C 97956832 SQUKEAYGMRNWAS-HSZRJFAPSA-N 564.616 4.911 30 40 KJEB CCOc1c(I)cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3)S2)cc1I 97957774 STHDCLZODNVNQZ-SCWWFSKWSA-N 662.291 4.553 30 40 KJEB CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3cccs3)C2)[C@@H]1c1cccnc1 100171881 NHHJQWSBYPECPF-OYDLWJJNSA-N 543.645 4.670 30 40 KJEB CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 101299842 LUHFPNFNSWCEJE-PMTFRNFJSA-N 612.818 4.662 30 40 KJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1C 102924967 PIQVMTLYQJLJPT-ONQGDUAMSA-N 506.643 4.626 30 40 KJEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C2=C(N=3)c3ccccc3CC2)cc1OC 104658360 YCJHSVRLUCARMD-MRWVFDTMSA-N 566.679 4.909 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 105168589 FIEWJEMDAITFKO-HNNXBMFYSA-N 534.469 4.930 30 40 KJEB CC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@@H]1c1ccc(-c2ccc(Br)cc2)o1 408728928 AVAURGSLQXFMJL-MGSPXPDISA-N 519.420 4.847 30 40 KJEB C=CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC 408776826 ZRQXTNZMSAHXIW-MHWRWJLKSA-N 505.752 4.732 30 40 KJEB 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(OCC)c1 408959157 YNPNLXXTXNZEPV-JOTBEHJOSA-N 698.129 4.746 30 40 KJEB C=CCOc1cc(Br)c(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1OC 408983698 NNDOTGOMFPEOFV-NVNXTCNLSA-N 505.752 4.651 30 40 KJEB CC(=O)NS(=O)(=O)c1ccc(-c2ccc(C=Nn3c(-c4cc5ccccc5o4)nc4ccccc4c3=O)o2)cc1 409280943 LBQACXBBESFDOK-UHFFFAOYSA-N 552.568 4.777 30 40 KJEB CCOC(=O)COc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 409314880 HTOQPYORZCUMAC-UHFFFAOYSA-N 557.401 4.939 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409360053 ONBJCLFDABZHGE-JOCHJYFZSA-N 508.604 4.539 30 40 KJEB C#CCOc1c(I)cc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc1OC 1531210036 MIRRPERXJSCCBC-DHRITJCHSA-N 580.220 4.619 30 40 KJEB CCOc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)ccc1O 9436061 VGNJLOWKPLNZMF-AREMUKBSSA-N 502.567 4.999 30 40 KJEB COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c(OC)c1 35147179 YFGUWLOZBMBWHN-MHZLTWQESA-N 517.578 4.850 30 40 KJEB O=C(C[C@H]1S/C(=N\c2ccccc2F)N(CCCN2CCOCC2)C1=O)Nc1cccc(Cl)c1Cl 97981950 CMCPRWKGZMAGPY-LXMSKGSXSA-N 539.460 4.815 30 40 KJEB CCc1cccc(CC)c1N1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 101317240 DUJXDPBDMAMDDJ-AKWNPXKVSA-N 571.765 4.549 30 40 KJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 102873490 RAHLQIBSVRVFCP-SBXHHDGASA-N 532.574 4.957 30 40 KJEB CCC(/C=N/n1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O)CC 105793100 KKYJHHKGSFFAFK-KDVXYHHUSA-N 530.654 4.848 30 40 KJEB C=CCSc1nnc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)s1 225883995 JTIWRVLTCJPYAL-UHFFFAOYSA-N 525.077 4.621 30 40 KJEB COc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Br)NC2=O)cc(Br)c1O 408752077 FHMXKFMNTQTXCA-MKMNVTDBSA-N 529.166 4.726 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccccc4C#N)c3)c(=O)n2[C@@H]1c1ccccc1Cl 408824585 IFUWUYVTPAAZNG-PRLWALMFSA-N 570.070 4.902 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(-c5cccc(C(=O)OCC)c5)o4)c(=O)n32)cc1 408854412 FJMNSXVLNJTYOY-CVXGXVHTSA-N 598.677 4.800 30 40 KJEB COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 408881757 OJAMGGFGLWNHLN-ZMOGYAJESA-N 534.388 4.566 30 40 KJEB COc1cc(/C=C2\S/C(=N\c3ccc(Br)c(Cl)c3)N(C)C2=O)ccc1OCC(=O)N1CCOCC1 409011985 PNVXPJLBXBUNNQ-UILYKIRISA-N 580.888 4.583 30 40 KJEB C#CCOc1c(I)cc(Br)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OC(C)C)c(OC)c1)C(C(=O)OCC)=C(C)N=2 409036735 LWRQSCFTULFIGI-KEQCBNTKSA-N 751.437 4.973 30 40 KJEB C=CCOc1c(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC 409279126 HPGSNEYPLVGZAG-UHFFFAOYSA-N 507.182 4.686 30 40 KJEB CCOC(=O)COc1c(I)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1I 409301925 CAQNHLORSKMUFL-UHFFFAOYSA-N 696.077 4.501 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC)c(Cl)c1 409317831 WFJFPMRELVHJMG-CYBMUJFWSA-N 506.784 4.760 30 40 KJEB COc1cc(/C=N/n2c(C)nnc2S)cc(Br)c1OCc1ccc(Br)cc1 8921102 DBQIHNVJBJTRGB-ZVBGSRNCSA-N 512.227 4.870 30 40 KJEB COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc(OC)c1OC 9354397 HVUBAYKKFYWEFV-QLXKLKPCSA-N 515.562 4.814 30 40 KJEB COc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccc(Br)cc3)c([N+](=O)[O-])c2)cc1 12582549 PVTWVTZVAICBHI-LPYMAVHISA-N 505.350 4.613 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@@H]3c3ccc(OC)c(OC)c3)c2c1 35164322 UIIJGMFAMSZPJQ-LJAQVGFWSA-N 526.589 4.944 30 40 KJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2cccc(Br)c2)nc1C 53337269 SRICTPRXGJHIKL-OAHLLOKOSA-N 519.398 4.845 30 40 KJEB COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccnc1 100152210 YJWWOVBQIWVJFE-QLBJFCOMSA-N 607.585 4.856 30 40 KJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2cc(OC)ccc2OC)cc1 102511546 ZPYVNLCWFVZREX-SBXHHDGASA-N 532.574 4.957 30 40 KJEB COc1cccc([C@@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1 102884259 YPXDDXXYYZKDRA-VEZPTTSMSA-N 556.659 4.727 30 40 KJEB COc1cc(/C=C2\SC(=Nc3cccc(Br)c3)NC2=O)cc(I)c1OC 408741181 KLMHAHQZLHVCMC-NVNXTCNLSA-N 545.196 4.963 30 40 KJEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OC(=O)c1ccc(OC)cc1 408900853 YCKDFLKEUDEHKL-BRJLIKDPSA-N 515.320 4.825 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cn(Cc2cccc(C)c2)c2ccccc12 408945379 HLVKZSTXIHOJPQ-HDTUSVHTSA-N 611.699 4.519 30 40 KJEB COc1cc(I)cc(/C=C2\C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)c1OCC#N 409037111 SLMTYMWGXXCEFW-WDZFZDKYSA-N 563.220 4.704 30 40 KJEB C=CCN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccc(I)cc2)C1=O 409134637 WXCFPSKZJWAZHO-GZTJUZNOSA-N 539.167 4.711 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1OCC 409272652 NWEHQIMSGCOCOT-NDENLUEZSA-N 545.367 4.687 30 40 KJEB O=C(COc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1Cl)N1CCOCC1 409324616 UKILMCIIGSHRQW-UHFFFAOYSA-N 587.902 4.980 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1c(F)cc(F)cc1Br 409350919 UZNQWUASGINLCT-UHFFFAOYSA-N 556.820 4.819 30 40 KJEB C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Br)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 8444655 BBVPYXDBSCFABS-LJJBLSSYSA-N 648.373 4.897 30 40 KJEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3n(c2=O)[C@@H](c2ccc(C(=O)OC)cc2)C(C(=O)OC)=C(C)N=3)cc1C 97947473 YILFBAOKWHBHRB-JOHYPREOSA-N 660.752 4.921 30 40 KJEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 97954056 OMZKMPHQCCMVTN-QHCPKHFHSA-N 532.574 4.773 30 40 KJEB O=C(C[C@H]1S/C(=N/c2ccc(F)cc2)N(CCCN2CCOCC2)C1=O)Nc1cccc(Cl)c1Cl 97982056 WPTFNEUCDYLNFC-ZNMPCZAUSA-N 539.460 4.815 30 40 KJEB O=C(C[C@H]1S/C(=N/S(=O)(=O)c2ccc(Cl)s2)N(C2CCCCC2)C1=O)Nc1ccc(F)cc1 101043109 JTWNCWNBPYWNNU-VRCPTZKISA-N 530.068 4.891 30 40 KJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC 102487526 MSDXHSLNROPZIJ-MIOXIQPJSA-N 566.695 4.581 30 40 KJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(Br)cc1 102729398 LVLMUOFBGLTKTR-HOGKFDNTSA-N 502.405 4.860 30 40 KJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 102857372 KLTMLARPYBLDKB-AYWGPLOBSA-N 519.425 4.536 30 40 KJEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)cc2)ccc1OCc1ccccc1 102859450 HZIJEXGTTFLMRA-ONQGDUAMSA-N 500.595 4.653 30 40 KJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102875566 SVYMUFRVRAMTRI-DFXXOVSGSA-N 536.669 4.573 30 40 KJEB CC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(C)c(Cl)c3)N(C[C@H]3CCCO3)C2=O)cc1 112362192 ZQVQSGAMACUAQW-NBBPFWSCSA-N 500.020 4.990 30 40 KJEB COc1cc(/C=C2\SC(=Nc3ccc(C)c(Cl)c3)NC2=O)cc(I)c1O 408739674 ZBFBPGCPRMKHNT-CHHVJCJISA-N 500.745 4.859 30 40 KJEB CCOc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc(I)c1OC(C)=O 408759330 CHGXMPHYSHDCDC-BOPFTXTBSA-N 508.337 4.507 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)c(OCC)c3)c(=O)n2[C@H]1c1ccc(SC)cc1 408775794 JVHICYCIYGOLLR-ZUXOAJPSSA-N 611.745 4.959 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2cccc3ccccc23)cc1 408941294 CSVKHNKQPLQZEJ-UDRZSBGGSA-N 624.694 4.939 30 40 KJEB CCOC(=O)COc1c(Br)cc(Br)cc1/C=N/NC(F)(F)C(F)(F)C(F)(F)F 409047256 MAQWVLIBDLAERV-ZXKDJJQISA-N 548.047 4.867 30 40 KJEB COc1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc(Br)c1OC 409143064 MSSVEMVEPPNSRB-CFADGJLPSA-N 517.379 4.692 30 40 KJEB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc(I)c1OC 409158525 RIRREYLJWNMIGD-VCHYOVAHSA-N 520.348 4.807 30 40 KJEB C#CCOc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1I 409288315 GANVKGWWNMWZMX-UHFFFAOYSA-N 550.194 4.781 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc(OCC)cc1 409347991 OCMLNQIFYNUMBP-UHFFFAOYSA-N 520.442 4.830 30 40 KJEB O=C(COc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br)Nc1ccccc1 409359102 MPNIDYNLYNPQKZ-UHFFFAOYSA-N 572.213 4.527 30 40 KJEB CC(C)c1ccc(/C=C2/Oc3c(ccc(O)c3[C@H](CC(=O)O)c3ccc4c(c3)n(C)c(=O)n4C)C2=O)cc1 1081802649 POFAXCPUQWXAMV-RNRKLAHPSA-N 512.562 4.929 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(=O)O)c(OC)c1 1531227075 NGGPQXQFNDUVSK-LPUHGPTISA-N 567.234 4.789 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(O)c(OCC)c1 1531285087 FIBZAFBMNCPEPG-FOKLQQMPSA-N 509.198 4.861 30 40 KJEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(CC)CC)cc1OCC 9312234 NMUXDOHEDRGMGR-YFVVEFNMSA-N 534.653 4.737 30 40 KJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Br)cc2)c(C)c1 24080769 MIWGBSUMZSLUIX-JOCHJYFZSA-N 501.421 4.686 30 40 KJEB CCOc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)ccc1O 33747136 AKIBHOILNPIBGO-XMMPIXPASA-N 509.580 4.691 30 40 KJEB CCOC(=O)C1=C(C)N=C2SC(/C(O)=N/c3ccc(C(=O)OCC)cc3)=CC(=O)N2[C@@H]1Cc1cccc(OC)c1OC 97995815 ZUHBDTGCXVQLTH-OAQYLSRUSA-N 593.658 4.746 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@H]2c2ccccc2OC)nc1C 102532651 DJHZQUHNFXQNFB-JBCNATCCSA-N 522.579 4.580 30 40 KJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1cccc([N+](=O)[O-])c1 102712303 JCULQCOWJCAAAW-NPJIAGGLSA-N 502.523 4.550 30 40 KJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 102735270 CHKIOSBIAQZYPB-FGEDTZIGSA-N 512.606 4.572 30 40 KJEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)ccc1OCc1ccccc1 102858365 FEZCCAWOLQHRMV-UUALVTFQSA-N 529.593 4.856 30 40 KJEB CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCOC)cc1OCC 102863968 LEWWNUKQKOGKFQ-XCSSDTEYSA-N 509.599 4.656 30 40 KJEB Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3C=C(C(=O)c4ccccc4)C=CN3[C@H](C(=O)c3ccc(Cl)cc3)[C@@H]2C1=O 104043111 INJJCBQCYWVAOD-YAOOYPAMSA-N 567.985 4.935 30 40 KJEB COc1ccc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCCC3)[nH]2)cc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 408727953 SUZVROXPBFWJSW-OGLMXYFKSA-N 571.554 4.701 30 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40 KJEB biogenic,in-vitro O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3cccc([N+](=O)[O-])c3)nc(OC(C(F)(F)F)C(F)(F)F)n2)cc1 6444695 YSUMOEIGRJKXPV-JQAMDZJQSA-N 546.344 4.750 30 40 KJEB O=S(=O)(Oc1ccccc1/C=N/Nc1cc(N2CCCCC2)nc(N2CCCCC2)n1)c1ccccc1 8407755 ALLSBOVDSGLGPE-SGWCAAJKSA-N 520.659 4.671 30 40 KJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 9994140 DNACPSYNNZRZKB-MHZLTWQESA-N 520.670 4.992 30 40 KJEB CCC(=O)NC(=S)Nc1ccc(/N=C/c2c(O)c(OC)cc(Br)c2Br)cc1 22839636 MNXMDHUOPWXXEO-ZVBGSRNCSA-N 515.227 4.899 30 40 KJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 100588202 GISPTWUKSWFRMN-WXTAPIANSA-N 556.999 4.817 30 40 KJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1 102881511 KMIVXPAAWZQEBF-ZHHPLPSFSA-N 532.574 4.957 30 40 KJEB COc1ccc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] 408885979 CEWDXVJFUFVQDQ-MOSHPQCFSA-N 545.982 4.916 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)cc(I)c1OCc1ccc(C#N)cc1 408939706 BNGLJHJQGXGFEF-PBBAZZSJSA-N 851.436 4.867 30 40 KJEB C#CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1OCC 408941920 QXACSBXVEGNVML-ABBNRAPFSA-N 639.568 4.759 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@H]1c1ccccc1Cl 409005935 GOLLKXCSENYTGJ-PNZYDNNZSA-N 530.005 4.583 30 40 KJEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)cc(OC)c2OCC(N)=O)cc1C(C)C 409301108 ZPTQUMPRKDUUCW-UHFFFAOYSA-N 549.027 4.912 30 40 KJEB O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C\c1ccc(OCC(=O)N2CCOCC2)c(Br)c1 409382241 MEDSXXPHPMOXIE-WQRHYEAKSA-N 571.280 4.885 30 40 KJEB COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 409404715 QSGLBBWILKADSF-MRXNPFEDSA-N 506.356 4.649 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(O)c(OC)c1 1531268470 DQGWEEPYEIPHSB-MOSLJXCSSA-N 556.198 4.874 30 40 KJEB COc1ccc(CCN2C(=O)[C@](NC(=O)c3ccccc3F)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1OC 3624288 VDPJIMNJWLCRTN-MHZLTWQESA-N 548.533 4.602 30 40 KJEB COc1ccc(NC(=O)[C@H]2CC(=O)N(CCc3ccc(OC)c(OC)c3)/C(=N/c3ccccc3)S2)cc1 9007924 NZSAQBJLFCSLAG-DXWCKFLSSA-N 519.623 4.915 30 40 KJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(CC)CC)[C@@H]2c2ccc(C(=O)OC)cc2)cc1Cl 9065272 SNKOUPBOEIENBV-SBXHHDGASA-N 529.033 4.679 30 40 KJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4cccc(OC)c4o3)[C@H]2c2cccs2)nc1C 16741836 VLYPUJJKNAOQNQ-QGZVFWFLSA-N 510.549 4.837 30 40 KJEB COc1cc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O 97969406 MWMLPIGRZZLLSB-SSEXGKCCSA-N 572.658 4.589 30 40 KJEB COc1cc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2c2nnc(C)s2)cc(Br)c1O 98046354 HBAIHYDEIGFMDU-SFHVURJKSA-N 530.400 4.723 30 40 KJEB C#CCOc1c(I)cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OCC 100938201 QGMYKUVOICKBHE-JEPJVFCJSA-N 562.385 4.634 30 40 KJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@H]2c2ccc(Cl)cc2)nc1C 102514596 NSHOXHDAMMZDNS-LFVOPCPISA-N 512.971 4.835 30 40 KJEB Cc1ccc(S(=O)(=O)N/N=C/c2cc(C)n(-c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)c2C)cc1 408751617 AMOUDUCZZRKIFH-JFLMPSFJSA-N 505.556 4.810 30 40 KJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(I)c(OCC#N)c(I)c1 408791982 GCUKLDKJZBOMNE-GOSISDBHSA-N 638.199 4.540 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)c(Br)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 408986102 LPWMQEYSCRJHJV-QPWQWLJXSA-N 630.520 4.609 30 40 KJEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1Br 409039972 RWJIJRUUQFYJCQ-MKWGYRPRSA-N 597.531 4.913 30 40 KJEB C=CCN1C(=O)S/C(=C/c2cc(OC)c(OCC(=O)Nc3ccccc3)cc2Br)C1=O 409068758 HVYIZZZGWDVLMZ-YBFXNURJSA-N 503.374 4.698 30 40 KJEB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c(Br)cc1OCc1ccccc1C#N 409094269 DBYNBZPBGFTHTQ-FOKLQQMPSA-N 575.419 4.748 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)OC(C)C)c(Cl)c1 409274361 CQQAAPQMKTXITM-UHFFFAOYSA-N 527.202 4.987 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)cc1OC 409275555 KBINBWANRLUSOU-NDENLUEZSA-N 529.412 4.762 30 40 KJEB CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)OC(C)C 409277179 ABKCQOBAKBOGSA-UHFFFAOYSA-N 530.419 4.894 30 40 KJEB C#CCOc1c(I)cc(/C=C2/SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)cc1OC 409331288 NTKGPQYJVPNVDZ-GZTJUZNOSA-N 584.844 4.511 30 40 KJEB CCOc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OC 1531114761 IQOIIKPLVXPTHC-MSXFZWOLSA-N 503.353 4.654 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)N[C@@H](CCS(C)(=O)=O)c2nc(C)no2)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547139680 XQPXJBULKBKNIM-LTWWBXFNSA-N 734.249 4.972 30 40 KJEB biogenic COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(Br)c(O)c(OC)c1 649605 PCANUTOEVSBSNJ-OWJWWREXSA-N 558.425 4.715 30 40 KJEB CCOc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N/c3ccccc3)S2)cc1 6601192 HHWJCHKAMAYCKX-MLNTVTBVSA-N 503.580 4.975 30 40 KJEB CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(Br)s1 8405516 WXVHRODFTDGIFX-IBGZPJMESA-N 518.389 4.763 30 40 KJEB CCc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 9340005 AVBMCKOGIAQAMV-TXTDGAROSA-N 520.670 4.736 30 40 KJEB Cc1c2c(c(C)n1-c1ccccc1)[P@@](=Nc1ccc([N+](=O)[O-])cc1)(N1CCOCC1)N(CCC#N)N=C2 12524256 HMBJWVJAARLQSF-DIPNUNPCSA-N 517.530 4.886 30 40 KJEB O=[N+]([O-])c1ccc(N2CCN(CC#CC[C@](O)(c3ccccc3)c3ccc(Br)cc3)CC2)cc1 71260628 OQHFWNLXMCOJJY-MHZLTWQESA-N 520.427 4.809 30 40 KJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1 102506945 QKLDOCVEDZGYBG-MRJHHRETSA-N 522.535 4.550 30 40 KJEB CC(=O)NC[C@H](C)C[C@@H]1C(=O)C(C)=C2[C@@]3(C)CC[C@H]4[C@@H](CC=C5C[C@@H](OC(C)=O)CC[C@@]54C)[C@@H]3C[C@]21O 118916394 NDJRZSBYTALTDY-JMPSNWIGSA-N 511.703 4.900 30 40 KJEB CCOc1c(I)cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(CC)C2=O)cc1OC 409176070 XZFCJLOSPUQPGF-ITWWWJCVSA-N 621.497 4.795 30 40 KJEB COC(=O)[C@H](C)Oc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC 409307165 TYSITXZHSINRSC-ZDUSSCGKSA-N 550.837 4.941 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409354187 ZSJUBGKPPPCZDW-OAHLLOKOSA-N 514.995 4.556 30 40 KJEB CCOc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c(Br)cc1OCc1ccccc1C#N 409374554 SVBJOUNMIGKUTA-KEBDBYFISA-N 550.365 4.553 30 40 KJEB CC(=O)Oc1c(Br)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 1531383797 BOLUFSAYDHUCDQ-DHRITJCHSA-N 507.300 4.542 30 40 KJEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cn2)c([N+](=O)[O-])c1 1531385281 UVTQLFQQVBSDSP-RWPZCVJISA-N 508.450 4.949 30 40 KJEB C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nc2sc(-c3ccccc3)cc2c1=O 1801663 SWMWTWBNSSSJKO-UHFFFAOYSA-N 522.677 4.691 30 40 KJEB C=CCNC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(OC)c3)N2C1=O 2161344 ABMJPBLELMUCGW-AHKZPQOWSA-N 506.562 4.575 30 40 KJEB biogenic C#CCOc1ccc(/C=C2\SC(NC(=O)c3ccccc3Cl)=C(C(=O)OCC)C2=O)cc1Cl 8396252 YXCBWOXKRYJCDY-UYRXBGFRSA-N 502.375 4.867 30 40 KJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(I)cc1 9361049 GDVGBAHPWDLUPM-SFHVURJKSA-N 511.743 4.559 30 40 KJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1coc2ccccc2c1=O 20169224 VROXCIDNYJCAJH-NSYGIPOTSA-N 505.592 4.796 30 40 KJEB CC(C)(C)c1nnc(N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)[nH]c1=O 27525679 AKZYVCVZSJEHGH-BHGWPJFGSA-N 504.772 4.544 30 40 KJEB Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(C(F)(F)F)ccc2Cl)cc1 32506265 BRASCGZAUDFIOZ-BEGJPEKJSA-N 502.967 4.511 30 40 KJEB C=C(C)[C@@]1(O)CC[C@@]2(C)[C@@H](CC=C(C)[C@]23Cc2c(cc(-c4cccnc4)oc2=O)O3)[C@]12CCC(=O)OC2 49181318 FIWRZQROYVDBSG-LXJMSAHPSA-N 503.595 4.772 30 40 KJEB biogenic,in-vitro C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N[C@H]3S/C(=C\c4ccc(OCC(=O)OC)c(OCC)c4)C(=O)N32)cc1OC 100304150 QPCUUDXEWVDBSY-WKWKWVNISA-N 624.712 4.592 30 40 KJEB O=C(C1=C[C@H]2[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1 103540565 BYNUOZWWDPQLIV-ASDGIDEWSA-N 571.402 4.966 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccccc3C#N)c(=O)n2[C@H]1c1ccccc1Cl 408834904 WFBSTADZJQEIFS-FUFNRSNVSA-N 570.070 4.902 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OCC 408928077 VUEDMOCWOMQSKO-FCYPAOMHSA-N 590.126 5.000 30 40 KJEB C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1I 408935726 NLIROWILJXAKQL-HYIDZWCSSA-N 725.399 4.747 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(OCc2cccc(C)c2)c(OC)c1 408950617 MKFIAGDBTXJSLW-KOMPRGEESA-N 744.583 4.708 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1 409001224 VOFXZJJDJBRALH-AYTQJLEDSA-N 552.652 4.509 30 40 KJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCc1cccc(C(=O)O)c1 409288362 GNZAIUPSODUXKV-UHFFFAOYSA-N 567.352 4.544 30 40 KJEB COC(=O)COc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)cc1OC 409296470 ILGBKNYESVYFEB-UHFFFAOYSA-N 528.403 4.649 30 40 KJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(I)c(OCc2ccccc2)c(I)c1 409406613 RFLYHSJVIJLYTL-CPLUKWAASA-N 624.216 4.616 30 40 KJEB COC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC)C(F)(F)F 1772820761 YLLOAOIQHMOYSD-BYPYZUCNSA-N 506.133 4.777 30 40 KJEB COc1ccc(OC)c(N/N=C2/C(=O)N(c3nc(C(C)(C)C)cs3)N=C2c2ccc([N+](=O)[O-])cc2)c1 8398428 OOZYLTHSIAXAOZ-SZXQPVLSSA-N 508.560 4.585 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1C 17166861 CUJWEONNSQNYDL-UCGXPXSYSA-N 503.595 4.718 30 40 KJEB COc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1OC 20123450 HPCXPFNJSIBWTH-DGUDUIIESA-N 509.624 4.849 30 40 KJEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@H]2c2cccc([N+](=O)[O-])c2)c1 59090270 KNHOICLVIFPTTB-SANMLTNESA-N 527.533 4.914 30 40 KJEB CCCCCCCCCCCCOC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)OC(C)(C)C 71788045 BZEBXOGBJYKYFU-GOTSBHOMSA-N 539.762 4.598 30 40 KJEB CC(=O)N(C)c1ccc(N/N=C2/C(=O)N(c3nc(-c4ccc(Br)cc4)cs3)N=C2C)cc1 100005467 RDTGNXAAOKZIJL-LHLOQNFPSA-N 511.405 4.746 30 40 KJEB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl 101315971 WFOYTGZTVWRXRJ-JYCKYRCOSA-N 584.547 4.731 30 40 KJEB COc1ccccc1/C=N/n1c(-c2ccccc2OC)cc2c(C#N)c(=O)n(-c3ccc(Cl)cc3)nc2c1=O 101461335 AMUKMJTZUDBKME-VTNSRFBWSA-N 537.963 4.639 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2ccccc2OC)nc1C 102430822 YNUVROXAYGCPFF-JBCNATCCSA-N 522.579 4.580 30 40 KJEB COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCCN(C)C)cc1 102708036 TYDLEXFZTURMMJ-TXTDGAROSA-N 542.632 4.734 30 40 KJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(O)c(OC)c3)sc2c1 102890313 XIEFKCCMEKLTMM-ANCNPBKRSA-N 544.585 4.969 30 40 KJEB CC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@@H]1c1ccc(-c2ccc(Br)cc2)o1 408728975 BHVMIXWINQMVPS-LYRGBEMXSA-N 535.419 4.552 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc24)C(C(=O)OCC)=C(C)N=3)cc1OCC 408925415 KNAGYDNUKXXAKT-ZHGFHMGHSA-N 584.694 4.924 30 40 KJEB C=CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1Cl 408935751 NNZGNZGSFUOFNF-HYIDZWCSSA-N 589.497 4.687 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1c(C)n(Cc2ccccc2)c2ccccc12 408956347 RFQGNIWCDHDGMY-IOGMQTGMSA-N 611.699 4.519 30 40 KJEB C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OC)c1OCc1ccc(Br)cc1 409092719 WIMOJUHQWSWVTI-UDWIEESQSA-N 501.402 4.872 30 40 KJEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc24)C(C(=O)N(CC)CC)=C(C)N=3)cc1 409105413 JBWXNRYUZFHVBF-PVPFEYIBSA-N 567.711 4.830 30 40 KJEB C=CCOc1c(I)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC 409303583 HVBPDBNCGPYCTI-UHFFFAOYSA-N 568.209 4.782 30 40 KJEB CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)OC 409324432 UEJTUTZPBBIREP-OAHLLOKOSA-N 516.392 4.505 30 40 KJEB C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)nnc1[C@H](C)NC(=O)c1ccccc1 409354599 IOJOMARNLHRZLR-KRWDZBQOSA-N 553.710 4.803 30 40 KJEB Cc1ccccc1OCCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN(C)C)cc1 9066348 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CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(Cc4ccccc4C#N)c4ccccc34)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 100618100 KDNMQGAFDHYYRO-FVUNBJOLSA-N 601.732 4.739 30 40 KJEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(CC)CC)c1 101313781 NYUHTGCYKBUTJC-HGZLRSGXSA-N 504.627 4.728 30 40 KJEB CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccncc2)c1 102607058 MSDUHSZTUJHKFG-CZNAVJSXSA-N 500.551 4.654 30 40 KJEB COc1ccc([C@H]([C@@H](O)C(=O)/C=C2/N(C)c3ccccc3C2(C)C)N2CCN(c3ccccc3F)CC2)cc1 102922993 BFQGCOAYZZVPBB-MHTKJVKOSA-N 529.656 4.939 30 40 KJEB C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cccc1OC 408536145 YHECIYNGNJRGKU-PDGQHHTCSA-N 503.374 4.698 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)nnc1-c1cc(Br)ccc1O 408543797 QNUPQBVUOBOFLG-UHFFFAOYSA-N 564.893 4.820 30 40 KJEB COc1cc(/C=N/NS(=O)(=O)c2ccc(F)cc2)cc(Br)c1OCc1ccc(C)cc1 408829912 RBUHWAOEUAYNAQ-DHRITJCHSA-N 507.381 4.797 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OCc2ccc(Br)cc2)c1 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C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C 33793252 WYUWQZKITLWABV-XMMPIXPASA-N 507.660 4.947 30 40 KJEB CC(C)CN(CC(C)C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(N2CCCC2)c([N+](=O)[O-])c1 100068620 NWPZHLHHBPCCLH-CVKSISIWSA-N 546.650 4.852 30 40 KJEB COC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(F)cc1 100152194 PLAOICCFBXNWGK-AYRHNUGRSA-N 574.580 4.720 30 40 KJEB COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 100172517 GKHKXBRMWLJKRV-AZTNMLBSSA-N 563.632 4.614 30 40 KJEB C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OC)cc1OC)C(C(=O)OCC)=C(c1ccccc1)N=2 408806993 CLGMEHIYERRGOM-OINPTKSXSA-N 659.558 4.727 30 40 KJEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)c(OCC(=O)O)c(I)c3)S2)cc1 408951051 HPQICFFAHZAHJE-CXUHLZMHSA-N 603.232 4.807 30 40 KJEB COc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(I)c1OCc1ccccc1C#N 409009621 GZIVSTMQOCZCRL-CIAFOILYSA-N 551.340 4.848 30 40 KJEB CCOc1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc(I)c1O 409162520 WGHRIIZXCJPTQM-CFADGJLPSA-N 564.379 4.622 30 40 KJEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1 409278669 DPXBZZPUUHLENU-UHFFFAOYSA-N 594.422 4.928 30 40 KJEB COC(=O)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409289706 HSOKGTKOKAADJN-OAHLLOKOSA-N 540.454 4.813 30 40 KJEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OCC(N)=O)c([N+](=O)[O-])c2)cc1C(C)C 409302352 FPGUGRKTESAXBJ-UHFFFAOYSA-N 543.580 4.549 30 40 KJEB CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OC 409323936 QFKDAWXYXGJIJP-CYBMUJFWSA-N 503.353 4.870 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Br)c(C)c1C 409359948 NQNYVDBRTFXMCN-UHFFFAOYSA-N 528.476 4.813 30 40 KJEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 409362858 HCKCOLJSEOEOOO-UHFFFAOYSA-N 510.616 4.656 30 40 KJEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CN3C(=O)C(=O)c4cc(Br)ccc43)c2C#N)C1 409370004 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40 KJEB C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC 97950090 QJJXYPPXXYFBGM-ALHCHKBYSA-N 804.031 4.639 30 40 KJEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Br)cc2)ccc1OCC(C)C 102175212 VRKVOUHHVAJZEQ-ZHHPLPSFSA-N 515.448 4.776 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc24)C(C(=O)OCC)=C(C)N=3)cc1OC 105500177 OCQMQSTVBSUZGX-JQTKYWOZSA-N 570.667 4.534 30 40 KJEB Cc1cc(N(CCCOS(C)(=O)=O)CCCOS(C)(=O)=O)ccc1/C=N\c1cc(Br)c(O)c(Br)c1 150384900 IUGYHZRALCAFMQ-MYYYXRDXSA-N 656.415 4.515 30 40 KJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(OC)c1OCc1ccc(Cl)cc1 214673384 ZGNNSYUMUGUEAS-HZHRSRAPSA-N 543.041 4.551 30 40 KJEB Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)Nc1ccc(C2(C#N)CC2)cc1 222787826 NIZKUEBLCCAPLB-UHFFFAOYSA-N 501.608 4.709 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(-c5ccc(C(=O)OCC)cc5)o4)c(=O)n32)cc1 408856639 JNEFSGDODQAZCG-CVXGXVHTSA-N 598.677 4.800 30 40 KJEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1 409122100 ZAQTYZXHYJRCRY-UHFFFAOYSA-N 518.422 4.743 30 40 KJEB CCc1nc2ccccc2c(=O)n1N=Cc1cc(Br)ccc1OC(=O)c1ccc2c(c1)OCO2 409134702 PHKWFWHQODRQSC-UHFFFAOYSA-N 520.339 4.552 30 40 KJEB CCOC(=O)COc1c(Br)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409282976 PXLOFBVFTRXWBC-UHFFFAOYSA-N 610.259 4.951 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409283408 RBNNFBLZGBPXBA-QGZVFWFLSA-N 586.557 4.948 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)N2CCOCC2)c(OC)c1 409301048 CJTPVOJJCWIFNA-INIZCTEOSA-N 636.341 4.563 30 40 KJEB 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(Cl)c1 524730516 LLJBSQNWTISYOX-NJAKMQSKSA-N 551.375 4.798 30 40 KJEB biogenic C[C@H](Oc1ccc(Br)cc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O)C(=O)O 1531173911 OAQBJVHMIDNILF-PFIBVJERSA-N 551.235 4.953 30 40 KJEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(=O)c(Cc4ccc(C)cc4)nn3c2=O)cc1C 1872742 RNWWDRPGMVCBBF-CEUNXORHSA-N 573.678 4.684 30 40 KJEB O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1cc([N+](=O)[O-])ccc1O)c1c([nH]n(-c3ccccc3)c1=O)N2 18197471 ZDJZOOSOCCJPLA-RCDICMHDSA-N 500.536 4.799 30 40 KJEB Oc1c(I)cc(I)cc1/C=N/C12CC3CC(CC(C3)C1)C2 22831125 XPRFAFNJSFZSFT-AWQFTUOYSA-N 507.153 4.989 30 40 KJEB C[C@H]1CCC2=C(C1)[C@@H](C#N)[C@@H](N1C(=O)[C@H]3[C@H](C1=O)[C@@H]1[C@H]4C=C[C@@H]([C@@H]5C(=O)N([C@@H]6SC7=C(C[C@@H](C)CC7)[C@H]6C#N)C(=O)[C@@H]54)[C@@H]31)S2 102135667 DDCSIHFTXGZHAT-RPHKGEAKSA-N 626.804 4.824 30 40 KJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OCC 102895259 GXPYGJROKWVKEJ-WRPQUVRJSA-N 578.643 4.985 30 40 KJEB N#Cc1c(-c2ccc(Oc3nc(NCc4ccccc4)nc(N4CCOCC4)n3)cc2)c(C#N)c2nc3ccccc3n2c1N 103786185 QGNIVNAPXQVZEQ-UHFFFAOYSA-N 594.639 4.906 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Br)c(OC)c(Br)c4)c(=O)n32)cc1 408852799 IIUCQZYAJQSMRN-CVGPFBNFSA-N 648.373 4.897 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1OCc1ccccc1 409064890 ITUUPSXLTSRJRC-HZHRSRAPSA-N 513.506 4.577 30 40 KJEB COc1cc(Br)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1OCC#N 409283628 JTICBLBMBFCOSL-UHFFFAOYSA-N 534.208 4.838 30 40 KJEB C=CCc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(=O)O 409285258 XBHRNOYCQWONHX-UHFFFAOYSA-N 528.403 4.755 30 40 KJEB COC(=O)COc1c(OC)cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1OC 409292204 ZYPFUDCUEOZMHP-UHFFFAOYSA-N 547.951 4.914 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)OC 409313297 IMRYIBGRMFHRKR-ZDUSSCGKSA-N 610.259 4.995 30 40 KJEB C=C(C)COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)cc1OC 524729965 PNJLOFAKHSHOBP-IGWBVUALSA-N 568.022 4.801 30 40 KJEB biogenic C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCOC)cc1OCC 9312162 ONWWBFGQPTUKER-WXTAPIANSA-N 507.583 4.588 30 40 KJEB COc1ccc(NC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3)/C(=N/c3ccc(Cl)cc3)S2)cc1 13552485 UVGNFTMSKMYSBQ-SFYCHCKNSA-N 508.987 4.654 30 40 KJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccc(OC(F)(F)F)cc2)cc1OC 18200293 KQPKJDBUFRGCHA-VLIAUNLRSA-N 501.461 4.989 30 40 KJEB C/C(=N\Nc1ncc(C(F)(F)F)cc1Cl)C1=NO[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12 100915464 FIOUDEJZGDTXFP-BOVRCZQXSA-N 519.789 4.505 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2ccccc2F)nc1C 102491923 NEBRBPYTIAPLEX-NHFXJNLRSA-N 510.543 4.711 30 40 KJEB CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)ccc1OCCC(C)C 102641239 FQFAFEVMHGVQPF-YELMDPSYSA-N 578.706 4.588 30 40 KJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(CC)CC)[C@@H]2c2ccc(OC)cc2)cc1Cl 102872520 DWJXEXXSWKYTSQ-SBXHHDGASA-N 501.023 4.901 30 40 KJEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)ccc1OCc1ccccc1 102887335 OTEGWKLPVKLPCG-RWMNMRIUSA-N 556.659 4.971 30 40 KJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(O)c(OC)c3)sc2c1 102890312 XIEFKCCMEKLTMM-JBODOUGHSA-N 544.585 4.969 30 40 KJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1OCC 102893879 TTZZZJQFTDVFFJ-FGEDTZIGSA-N 545.636 4.906 30 40 KJEB CCOC(=O)C[n+]1cccc(C(=O)CC2(O)C3(Cl)[C@@]4(Cl)C5(Cl)C(Cl)(Cl)C6(Cl)[C@]4(Cl)C2(Cl)[C@]6(Cl)[C@]53Cl)c1 150394542 HWCPXKVHFAKJBO-QLOJLESASA-N 698.876 4.904 30 40 KJEB COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(I)c1OCc1ccc(C)cc1 408879572 FIBBRZGWWXJCQT-AFUMVMLFSA-N 550.418 4.808 30 40 KJEB CCOc1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc(Br)c1O 408930592 ZEEOJMBESQIJBU-QJYUKRAPSA-N 518.433 4.624 30 40 KJEB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(Cl)c1OCc1ccccc1C#N 409104010 YBVXTCCKURQCMR-FSJBWODESA-N 530.968 4.639 30 40 KJEB CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2cn(CC(=O)NCCOC)c3c(CC)cccc23)C1=O 409139194 BFGDZBQLPDPOHS-JLPGSUDCSA-N 547.677 4.818 30 40 KJEB Cc1ccc(-c2ccc(/C=N/N(C)c3nc(N4CCCCC4)nc(N4CCCCC4)n3)o2)c([N+](=O)[O-])c1 409199671 IQTJDYIYVLKBPH-OVVQPSECSA-N 504.595 4.799 30 40 KJEB CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC 409278935 HDMGNXKQWWVGEB-UHFFFAOYSA-N 503.353 4.870 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC(C)C)c(Br)c1 409298004 VEUIHVCOIZFXMU-UHFFFAOYSA-N 551.235 4.697 30 40 KJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O 409304579 LSHMQIXBWHBRLU-NSHDSACASA-N 582.205 4.687 30 40 KJEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4Cl)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1 2665619 GEYDWOGWGXXSRV-GTWFGUSFSA-N 547.032 4.886 30 40 KJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1OC 35163914 WVNYMFCPMHLNEG-DEOSSOPVSA-N 506.486 4.572 30 40 KJEB C=C1O[C@@H](n2cc(C)c(OC(=O)c3ccc(Cl)cc3)nc2=O)C[C@H]1OC(=O)c1ccc(Cl)cc1 96336875 YPORYRWGJFFQPG-WOJBJXKFSA-N 501.322 4.736 30 40 KJEB COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102927521 ADULWKQPJDXXHP-MOBKVPTQSA-N 518.522 4.857 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1ccccc1Cl 105509006 TXCFDAOLQJOPGZ-UHFFFAOYSA-N 520.840 4.541 30 40 KJEB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@H]3[C@H]3C=C(C(=O)c4ccccc4)C=CN23)cc1Br 253486846 AAGHCPNXUMZKEU-NKKHJSFDSA-N 627.447 4.564 30 40 KJEB 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 408769281 MKGJYCLARWNOKZ-UTWPHBJQSA-N 663.974 4.805 30 40 KJEB COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(Br)c(OCC#N)c(OC)c4)c(=O)n32)c1 408780993 PJFSJGJDABAAHC-BIWBSIMWSA-N 645.535 4.556 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2cccc3ccccc23)C(=O)NC1=S 408902368 NGNBDFOQHIZWDK-KGENOOAVSA-N 507.409 4.994 30 40 KJEB CCN1C(=O)/C(=C/c2cc(Br)c(I)o2)SC1=Nc1cccc(C(=O)O)c1 408951263 IMHQHOLKKUQKSL-FWAMYBDSSA-N 547.168 4.969 30 40 KJEB C=CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1OCC 409139245 AOSAFBFWXGZZDM-XQNSMLJCSA-N 558.056 4.815 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCc1ccc([N+](=O)[O-])cc1 409305440 NHVLJURPMBSLRJ-UHFFFAOYSA-N 536.386 4.903 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(=O)OC(C)C 409309204 CWIIEBPEQNFFQS-UHFFFAOYSA-N 520.811 4.978 30 40 KJEB CCOC(=O)COc1c(OCC)cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409325619 YWFCJXWEVWYVAX-OAHLLOKOSA-N 575.416 4.804 30 40 KJEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409345038 LCXIZHPFAINVHQ-CQSZACIVSA-N 529.091 4.985 30 40 KJEB Cc1ccccc1NC(=O)COc1c(I)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1I 409355740 KQGXDUKWMGRKER-UHFFFAOYSA-N 680.240 4.519 30 40 KJEB O=C(/C=C/c1ccccc1)Oc1c(Br)cc(Br)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409410406 WNHGUMICYQDBGE-KDRZPZLXSA-N 570.237 4.971 30 40 KJEB CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C\NN2CCN(C3CCCC3)CC2)C(=C4O)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 521205771 RISDZDVHYCURHD-KHHMGPBJSA-N 877.045 4.739 30 40 KJEB C#CCOc1c(Cl)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531215035 VGMROBLYZZDYSV-ROTLSHHCSA-N 517.767 4.912 30 40 KJEB CCOc1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(=O)N1CCOCC1 1531269759 HBWIMKINVLPQSF-ZTCTXGLISA-N 605.917 4.844 30 40 KJEB C=CCc1cc(/C=N/n2c(CCCC)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@H](C)C(=O)O 1531270194 YWVGITYRPQHETM-NEZLHVBRSA-N 542.430 4.973 30 40 KJEB Cc1ccc(S(=O)(=O)N=C2S[C@H](CC(=O)Nc3ccc(Cl)cc3)C(=O)N2c2ccccc2)cc1 2032946140 BJZYWGUZJBBBPT-OAQYLSRUSA-N 514.028 4.871 30 40 KJEB N#CCCN(C(=O)c1cc(Cl)ccc1NS(=O)(=O)c1cccc2nsnc12)C1CCCCC1 1763501 CUBZNNBHLBJGSG-UHFFFAOYSA-N 504.037 4.834 30 40 KJEB C=CCSc1nnc2c(n1)O[C@@H](c1cc(Br)c(OC(C)=O)c(OC)c1)N(C(C)=O)c1ccccc1-2 2113707 XPJVXHYKLVIERN-QHCPKHFHSA-N 557.426 4.957 30 40 KJEB COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1OCCC(C)C 8441501 VWLZRFNSTIJXTH-ZBLYBZFDSA-N 537.609 4.649 30 40 KJEB O=[N+]([O-])c1ccc(Oc2ccc(/C=N/Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)cc2)c([N+](=O)[O-])c1 8872287 FMEKDCNYZPGPQW-OVVQPSECSA-N 547.576 4.907 30 40 KJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(CC)CC)cc1OC 20230498 MMKYRRKMQVKNRK-AREMUKBSSA-N 510.631 4.803 30 40 KJEB O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)cc1)N2)N1N=C(C(F)F)C[C@]1(O)C(F)F 22838377 SXMDNLGPIURYOA-LNSDYSHSSA-N 513.801 4.618 30 40 KJEB COc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 59091337 NGAPZNYZVGVZOH-AREMUKBSSA-N 527.533 4.914 30 40 KJEB COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 59091421 JAYPYMXFIVYQMJ-AREMUKBSSA-N 527.533 4.914 30 40 KJEB C#CCOc1ccc(/C=C2/C(=O)N(c3ccc(Br)cc3)C(=O)N=C2O)cc1Br 59198198 QNIBPMOTSAGHGO-XNTDXEJSSA-N 504.134 4.730 30 40 KJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccncc2)cc1OCC 97956652 NPOIAVSDTSZECJ-MHZLTWQESA-N 530.577 4.819 30 40 KJEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1 102864307 HQMZLFJAAVRFDT-UUALVTFQSA-N 529.593 4.856 30 40 KJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(Br)cc2)nc1C 102928700 XVAMQUAHYXDOMB-LFVOPCPISA-N 557.422 4.944 30 40 KJEB O=S(=O)(N/N=C/c1ccccc1OCc1cccc(Cl)c1)c1ccc(I)cc1 408814404 GYBQBCILKNFKHH-YDZHTSKRSA-N 526.783 4.836 30 40 KJEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cc(I)c(O)c(I)c2)S1 408859288 NZGSEBOMBVPUHK-NVNXTCNLSA-N 592.196 4.810 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cn(Cc5ccc(C#N)cc5)c5ccccc45)c(=O)n32)cc1OCC 408946051 ORXSWSZRKGPZTO-CSJGQJTISA-N 618.715 4.690 30 40 KJEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 409088968 LGDAVDBKIUHRAF-VNOBABJFSA-N 652.773 4.580 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCc1cccc(C(=O)O)c1 409273935 AJLNNTZRPPSHKD-UHFFFAOYSA-N 536.382 4.889 30 40 KJEB Cc1ccccc1NC(=O)COc1cc(N(C)C)ccc1C=Nn1c(C)nc2ccc(Br)cc2c1=O 409287597 XAZDZSOQWSRBDE-UHFFFAOYSA-N 548.441 4.742 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(Oc2ccc([N+](=O)[O-])cn2)c([N+](=O)[O-])c1 409305851 NRBWQEZHHRLNIU-UHFFFAOYSA-N 569.328 4.616 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@@H](C)C(=O)OC)c(OC)c1 409323284 NEYIKFAIONFYLP-CABCVRRESA-N 546.418 4.512 30 40 KJEB C#CCOc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-] 1531099592 BCPZIMGRIKEIRH-ROTLSHHCSA-N 517.767 4.912 30 40 KJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccc(C(=O)O)cc2)c(OC)c1 797772 ANLUQDQKMXCVRE-VWLOTQADSA-N 511.530 4.714 30 40 KJEB CC(C)CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)c1 9375094 AVJBLJARHVPBJE-DCFHFQCYSA-N 506.643 4.965 30 40 KJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2O)[C@H]1c1cccc(F)c1 20309278 CNBKCXPMXOUUIE-OAQYLSRUSA-N 505.384 4.604 30 40 KJEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 59090269 PJONBMPSQAEFRT-AREMUKBSSA-N 527.533 4.914 30 40 KJEB Cc1c(/N=C2/C(=O)N(CCc3ccccc3)c3ccc(Br)cc32)c(=O)n(-c2ccccc2)n1C 59461531 KBXKDXBGLDFVMS-XLVZBRSZSA-N 515.411 4.957 30 40 KJEB C=CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1Br 100055424 PGQMHOXWIJMJON-XNTDXEJSSA-N 522.218 4.608 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@@H]2c2cccc(OC)c2OC)nc1C 101276775 GLIOFOZPSREETI-MOBKVPTQSA-N 564.616 4.755 30 40 KJEB Cc1ccc(Cl)cc1NC(=O)C[C@@H]1S/C(=N/c2ccc(I)cc2)N(C)C1=O 101650132 RRRFAQHWIYGTKX-QKDOTCOFSA-N 513.788 4.843 30 40 KJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(OCc2ccccc2)c1 102894395 SCDYEIJZZYOVCS-MIOXIQPJSA-N 542.632 4.800 30 40 KJEB CCOc1ccccc1[C@@H]1/C(=C(\O)c2ccc(OC)cc2C)C(=O)C(=O)N1c1nc(C)c(C(=O)OC)s1 104218979 GVYVTWTZABAKAJ-JBCNATCCSA-N 522.579 4.580 30 40 KJEB C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1)S(C)(=O)=O 408544381 HNBKGIVONRNZJB-UHFFFAOYSA-N 553.584 4.711 30 40 KJEB COc1ccc(Br)cc1/C=C1/SC(=Nc2ccc(I)cc2)NC1=O 408753780 QBLWKEUBVTUCCK-OQLLNIDSSA-N 515.170 4.954 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1I 408792665 BHQMPTCQBHVXSO-HXUWFJFHSA-N 513.331 4.597 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)Nc2cccc(F)c2)c1 409281390 MDWIGPDMCAHWAA-UHFFFAOYSA-N 523.362 4.760 30 40 KJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCc1ccccc1C#N 409294231 ANRIZJWQGKMLNJ-UHFFFAOYSA-N 548.353 4.717 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCC(=O)OCC 409327015 PYGADFYNGQDRSV-UHFFFAOYSA-N 536.810 4.598 30 40 KJEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1 409404238 OTTAFERHRMGTKP-UHFFFAOYSA-N 549.543 4.880 30 40 KJEB COC(=O)c1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3cc5ccc(OC)cc5nc3O)CC(=O)O4)C2=O)cc1 1081801591 WJGOEAQQOCFQPA-DGPKFNOPSA-N 523.497 4.793 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(O[C@H](C)C(=O)OC)c(OC)c1 1531269120 PKROLSHWURCEAE-HWDKICEFSA-N 642.288 4.937 30 40 KJEB CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1 688407 DXNYUHFBKZVZQS-NRFANRHFSA-N 511.376 4.995 30 40 KJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 16734074 ZNNDVARFIUEFFC-DEOSSOPVSA-N 505.523 4.649 30 40 KJEB C[C@@H]1C[C@@H](OC[C@@H](S)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)CC(C)(C)C1 33532821 ZPMAWOUOEWBKPI-JRFVFWCSSA-N 523.743 4.583 30 40 KJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 97969559 QABALPZQBZDLDP-FWUCURJTSA-N 568.670 4.890 30 40 KJEB COc1ccc(-c2csc(N3N=C(c4ccc([N+](=O)[O-])cc4)/C(=N/Nc4ccc([N+](=O)[O-])cc4)C3=O)n2)cc1 101454779 XBOFCRFKUAINST-NFFVHWSESA-N 543.521 4.854 30 40 KJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccccc3)cc2)c1 102718474 UQFSUPLWCHCQRA-MIOXIQPJSA-N 526.633 4.718 30 40 KJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 102927754 YGTHTPHVNCERKW-SBXHHDGASA-N 562.600 4.966 30 40 KJEB C=C(C)C(=O)OC1C[C@H](C(O)(C(F)(F)F)C(F)(F)F)C[C@@H](C(O)(C(F)(F)F)C(F)(F)F)C1 103548398 ICURIFUTRQEJPA-HTQZYQBOSA-N 500.276 4.602 30 40 KJEB C=CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1I 163921512 NZPRHDYEEUGVBT-LJJBLSSYSA-N 726.374 4.881 30 40 KJEB C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OC)c(OC)c1)C1=C(N=2)c2ccccc2CC1 167528241 WFMCRQDPQYMDEL-WWWKDLBZSA-N 536.653 4.901 30 40 KJEB COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2C=C(C(=O)c4ccccc4)C=CN2[C@H]3C(=O)c2ccc(Br)cc2)cc1 253487968 UNWJUYYXCJWMEJ-YIPNQBBMSA-N 583.438 4.836 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCC)c2)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 408595609 KILBGXANPOTLCI-DEOSSOPVSA-N 551.669 4.507 30 40 KJEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)cc1OCC 408776414 OGUDINVNZKXZQV-RIYZIHGNSA-N 612.804 4.592 30 40 KJEB COC(=O)C1=C(C)N(c2ccc(Br)cc2)/C(=C/c2ccc(CNS(=O)(=O)c3ccc(C)cc3)o2)C1=O 408873956 XRSSWIMCKPEOFN-OEAKJJBVSA-N 571.449 4.706 30 40 KJEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1N=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12 408879704 COSALLBIPQVEBJ-OEUXGPPNSA-N 600.074 4.930 30 40 KJEB CCOC(=O)COc1c(Br)cc(/C=C2\SC(Nc3ccccc3)=C(C(=O)OCC)C2=O)cc1OC 408997616 NNLZKSKWHXPPKF-UYRXBGFRSA-N 562.438 4.943 30 40 KJEB C#CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2cc(Br)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)cc1OC 409037564 CZTUACDGXKIZKQ-GVMLUORFSA-N 751.437 4.975 30 40 KJEB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(I)cc(I)c2OCc2ccccc2C#N)C1=O 409091484 UTASJDKNYGOAPC-VGTRTNLYSA-N 674.254 4.944 30 40 KJEB O=C(COc1ccc(/C=C2\S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)cc1)N1CCOCC1 409221560 RZTLPILMUZNQFV-RWTYZJABSA-N 511.688 4.862 30 40 KJEB COC(=O)[C@H](C)Oc1c(Cl)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409306704 RKTVTBHVRHKUMF-ZDUSSCGKSA-N 536.810 4.767 30 40 KJEB C#CCOc1c(Cl)cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409321787 JNNTUGVYVAOPIS-UHFFFAOYSA-N 503.740 4.567 30 40 KJEB COc1ccc(C(=O)NN2C(=O)/C(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)SC2=S)cc1 409352193 WPEGTYOMYQCWDC-OYKKKHCWSA-N 531.615 4.701 30 40 KJEB COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1O 648891 BDTVMDWNTPWHRV-WINIVTDRSA-N 507.583 4.731 30 40 KJEB C=CCN1C(C(=O)c2ccccc2)=C(NC(=O)COc2cccc3ccccc23)c2ccccc2S1(=O)=O 1405749 HNPBRGNVDFTIJX-UHFFFAOYSA-N 524.598 4.777 30 40 KJEB C=CCN(C)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)Cc3sc(NS(=O)(=O)c4ccc(Cl)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O 4150003 GLUTZSRWCGDBCD-QXLMHGPXSA-N 552.162 4.931 30 40 KJEB biogenic,in-vitro CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 4403280 MOUJDHOVWOQOMG-URLVIXDHSA-N 660.697 4.748 30 40 KJEB COc1cc(/C=N/Nc2nc(Nc3ccc(Br)cc3)nc(-n3nc(C)cc3C)n2)cc(OC)c1OC 8385026 TXKSVIGHMKRQMQ-LGJNPRDNSA-N 553.421 4.652 30 40 KJEB C=CCc1ccc(OCCn2cc(/C=C3/C(=O)N=C(O)N(Cc4ccco4)C3=O)c3ccccc32)c(OC)c1 17194913 BWMYOLUQCUXWQM-ULJHMMPZSA-N 525.561 4.917 30 40 KJEB COc1ccc([C@H]2C(C(=O)Cc3ccccc3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)c(OC)c1 35164327 MSZZLRWJHQJKLR-LJAQVGFWSA-N 526.589 4.944 30 40 KJEB Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)Cc2ccccc2Cl)S[C@H]2CS(=O)(=O)C[C@H]21 101313172 FHLZJJGFGODERT-OKMZTDLNSA-N 527.893 4.563 30 40 KJEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)ccc1OCCC(C)C 102607884 AWARZVGHNKDYIE-YREDKMEYSA-N 536.669 4.817 30 40 KJEB COc1cc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCCC3)[nH]2)ccc1OC(=O)c1cccc(C)c1 408725954 OFVMSQMDXYIIQS-NDZAJKAJSA-N 523.597 4.620 30 40 KJEB C#CCOc1c(I)cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1OCC 408967899 XZBYARRARQRELT-CPNJWEJPSA-N 534.375 4.602 30 40 KJEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409126080 NSWKXRNMTVQAAX-MRXNPFEDSA-N 508.673 4.640 30 40 KJEB COC(=O)[C@H](C)Oc1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1OC 409291420 XLNDYRDVBNUDSG-KRWDZBQOSA-N 527.533 4.649 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(O[C@@H](C)C(=O)OC)ccc2ccccc12 409299289 RYJSOZIWAKBEKM-HNNXBMFYSA-N 508.372 4.697 30 40 KJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC(=O)O 409306737 QSANHRJBOLZMSH-UHFFFAOYSA-N 537.208 4.565 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409352345 ZRDJVXZVOFKFHY-OAHLLOKOSA-N 514.995 4.556 30 40 KJEB C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409362938 HLSIRDCMIRLNOL-CQSZACIVSA-N 513.048 4.949 30 40 KJEB COC(=O)C[C@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(OCc2nccn2C)c(OC)c1 524729548 YBPLPTLULIRSFU-NPFCAJLFSA-N 641.073 4.760 30 40 KJEB biogenic CCOC(=O)[C@@H](C)Oc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 1531384952 PIQDVWDEQYTCPR-NEZLHVBRSA-N 520.929 4.838 30 40 KJEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1 8383507 VKLLNDJTEWIHJJ-SANMLTNESA-N 500.551 4.810 30 40 KJEB C=CCSc1nnc2c(n1)O[C@@H](c1cc3c(cc1Br)OCO3)N(C(C)=O)c1ccccc1-2 8397128 ZGKAPAFRPNGPIB-NRFANRHFSA-N 513.373 4.752 30 40 KJEB CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC)[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1OC 8430416 FLRBCLCBWUVXFU-CLYVBNDRSA-N 537.609 4.654 30 40 KJEB CCOc1ccc(N/C(=N/Cc2ccc3c(c2)OCO3)S[C@H]2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1 8684320 HJHTUVLNBHRHEL-DEOSSOPVSA-N 547.589 4.546 30 40 KJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccc(O)cc1 20395196 RHYAQUGOFLDUTF-HHHXNRCGSA-N 500.595 4.891 30 40 KJEB COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1 97939750 CBUKRHRSYAIWNM-XRHLQHRESA-N 566.607 4.647 30 40 KJEB CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)OC)cc3)CC(=O)N2Cc2ccc3c(c2)OCO3)cc1 97968918 ZYURILSXRPUYPB-HAIIOQGTSA-N 589.626 4.539 30 40 KJEB COc1ccc(-c2csc(N3N=C(c4ccc([N+](=O)[O-])cc4)/C(=N/Nc4cccc(OC)c4)C3=O)n2)cc1 100005979 JKOZTWPTIVLHFG-OLFWJLLRSA-N 528.550 4.955 30 40 KJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1C 102924969 PIQVMTLYQJLJPT-UUALVTFQSA-N 506.643 4.626 30 40 KJEB N#Cc1ccc(OCC(=O)N2N=C(c3ccc(Br)cc3)C[C@@]2(O)C(F)(F)C(F)(F)C(F)(F)F)cc1 408563885 RQNWIWTUQIIAML-GOSISDBHSA-N 568.243 4.858 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)c(Br)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1 408911107 JCZFWMIXHNJOSO-AYTQJLEDSA-N 644.547 4.999 30 40 KJEB CC(=O)Oc1c(Br)cc(Br)cc1/C=N/NC(F)(F)C(F)(F)C(F)(F)F 409035775 KDXQAPPVLONDPE-LKNXVUQUSA-N 503.994 4.851 30 40 KJEB C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OCC 409038663 PZGFGXZFTAIVJD-GOOXQAOHSA-N 583.504 4.524 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409043199 YCTNDTPJMGFOMG-KDDCWKTLSA-N 823.662 4.813 30 40 KJEB CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)ccc1OCC(=O)O 409074989 WFJNFKYLMBFDBO-UHFFFAOYSA-N 539.625 4.709 30 40 KJEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)C(=O)OC 409283791 TWULOFCNQSHOJI-QGZVFWFLSA-N 522.558 4.574 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC(=O)OC)ccc2ccccc12 409301190 DETZGQWRHNUKNN-UHFFFAOYSA-N 508.372 4.699 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(OCC(=O)O)c(OCC)c1 1531325311 NRKUQAPYZGUQAO-RPPGKUMJSA-N 628.261 4.851 30 40 KJEB COc1ccc(CCNC(=O)c2c(N)n(/N=C/c3cccc(Br)c3)c3nc4ccccc4nc23)cc1 2249832 ZMFPTLLALATCMT-WCMJOSRZSA-N 543.425 4.793 30 40 KJEB CN1/C(=C/C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)C(C)(C)c2ccccc21 3223195 YKGCRXMFEOVHOZ-JJIBRWJFSA-N 538.695 4.884 30 40 KJEB O=[N+]([O-])c1cc(/C=N/Nc2nc3nonc3nc2Nc2cccc(Br)c2)ccc1Br 6444535 KGJUTKGHLKDIAC-DNTJNYDQSA-N 534.128 4.636 30 40 KJEB CC(=O)Oc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 19848185 HKBLEGXWTKSSFK-HEKZAOSPSA-N 507.608 4.757 30 40 KJEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@H]3c3ccc(O)cc3)sc2c1 53319193 DQMXGBRRXBUNGY-XMMPIXPASA-N 530.558 4.955 30 40 KJEB N#Cc1cc(NC(=O)CSC2=NC(N)=N[C@@H](c3ccc(F)cc3)N2)ccc1Cc1ccc(NC(=O)CSC2=NC(N)=N[C@H](c3ccc(F)cc3)N2)cc1C#N 150426026 CCYXYSBRHVXGKC-CZFRINIUSA-N 776.859 4.588 30 40 KJEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc(I)c1OCc1ccccc1 408724977 HZYVWDDJIZKSEY-NSBSKXCZSA-N 556.400 4.800 30 40 KJEB C=CCc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc(OC)c1OCc1ccc(C(=O)O)cc1 408917397 STRCOTVFIMWFJG-UCQKPKSFSA-N 546.576 4.671 30 40 KJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Br)cc([N+](=O)[O-])c3OCC(=O)N3CCOCC3)cc12 409278269 CIVQDJPCBFQBRR-UHFFFAOYSA-N 662.453 4.609 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(O[C@H](C)C(=O)O)c(I)c1 409292311 GDKYXUHSXNEVGX-SNVBAGLBSA-N 696.077 4.665 30 40 KJEB COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)ccc1O 649643 MNLBSRBRCRBSHY-WTYVLRPYSA-N 521.610 4.979 30 40 KJEB CCC[C@H](C)N1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N\c1c(C)n(C)n(-c2ccccc2)c1=O 16044894 PIQYCBDBIPKEAK-WAPWSGLKSA-N 505.644 4.633 30 40 KJEB CN(C)/C=C/C(=O)[C@@H](Cc1c(F)cccc1Cl)C(=O)c1cn(-c2ccc(OC(F)(F)F)cc2)nn1 20405774 XXUYKWNKPIDRLX-SXSDINLZSA-N 510.875 4.644 30 40 KJEB COC(=O)Nc1ccc2c(c1)c(Cc1ccc(/C(O)=N/S(=O)(=O)c3ccccc3C)cc1OC)cn2C 77286502 URZMDHMOLIPBIX-UHFFFAOYSA-N 521.595 4.958 30 40 KJEB in-vitro CC(C)CC[C@@H](C)N1C(=O)[C@@H](CC(=O)Nc2ccccc2F)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1 97981979 XGQWKKVEIXYSLY-KERPMIIGSA-N 548.706 4.861 30 40 KJEB C#CCOc1c(I)cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OCC 408895802 IRSVNUZTLJQMJU-UHFFFAOYSA-N 531.390 4.745 30 40 KJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1I 409229810 VHGKKZAUAVFULG-XDHOZWIPSA-N 550.374 4.540 30 40 KJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)Nc1ccccc1F 409282082 NWEYYNAFKMGVSB-UHFFFAOYSA-N 569.387 4.523 30 40 KJEB O=C(O)COc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1I 409287369 UMQNHXYNRHNRMW-UHFFFAOYSA-N 565.323 4.760 30 40 KJEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Cl)c1O[C@H](C)C(=O)O 409304363 JTJRZIQIQKQHSF-GFCCVEGCSA-N 522.783 4.508 30 40 KJEB COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C(\C)c2ccccc2OC(F)F)cc1 12311573 KZRJIBNRODGBMK-AFUMVMLFSA-N 506.487 4.842 30 40 KJEB COc1cc(OC)cc(C(=O)/N=C(\NCCc2c[nH]c3ccc(Cl)cc23)Nc2nc(C)cc(C)n2)c1 14671531 RRZYDKFENXTRFB-UHFFFAOYSA-N 506.994 4.686 30 40 KJEB N#Cc1ccccc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl 15979252 HWTGODCQLKUQFX-UHFFFAOYSA-N 505.339 4.607 30 40 KJEB CCOc1c(Br)cc(-c2cc3n(c(=N)c2C#N)CCc2cc(OC)c(OC)cc2-3)cc1OC 101367129 CCVUAHYSXBVZFU-UHFFFAOYSA-N 510.388 4.916 30 40 KJEB CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 101596687 UGQXZQPEHQZHBV-SUYRBLAESA-N 531.590 4.753 30 40 KJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102876285 LFDUZZGYWOXELK-DFXXOVSGSA-N 536.669 4.573 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(O)c(OCC)c2)nc1C 102890840 HNZOETKTHIWVPN-HOGKFDNTSA-N 552.605 4.676 30 40 KJEB O=C(ON1C(=O)[C@@H]2[C@@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl)c1ccc(Cl)cc1 104205083 SRERETMWXBOATE-XKEOVWDISA-N 524.398 4.859 30 40 KJEB COc1cc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc(Cl)c1OCc1ccccc1C#N 408566059 MRTZVOHXNBQEHE-ZVFGGPEJSA-N 544.995 4.854 30 40 KJEB O=C(O)COc1c(I)cc(/C=C2\SC(=Nc3cccc(Cl)c3)NC2=O)cc1I 408774609 MLNXRCXYDLFYST-NSIKDUERSA-N 640.624 4.904 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OC)c1OCc1ccc(C(=O)O)cc1 408859424 XFTKMDAEKKDOQV-MFKUBSTISA-N 540.572 4.984 30 40 KJEB 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-] 408944279 USSYVXDKZPRIKG-GJFKPFFXSA-N 642.528 4.821 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCc4ccc(C#N)cc4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409036028 VCUSJEAXQFGFCG-MLCIDIQUSA-N 732.211 4.861 30 40 KJEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)cc(Br)c1OCC(=O)OC 409052252 GWJCGFQVVHSZHE-KPKCGWESSA-N 563.426 4.722 30 40 KJEB CCOc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc(Br)c1OCc1ccccc1C#N 409099472 SVDZRORDSMZBQH-HXJASHHUSA-N 545.411 4.896 30 40 KJEB CCOc1cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)c(Br)cc1OCc1ccccc1 409128746 UDJSUIHFIKTIGY-QFIPXVFZSA-N 528.399 4.891 30 40 KJEB C#CCOc1c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(CC)cc3)C2=O)cc(Br)cc1OC 409179355 QQFVZRIZPKWWJE-UDWIEESQSA-N 529.412 4.707 30 40 KJEB O=C(COc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Br)N1CCOCC1 409305526 NLQKBXSITBMZFP-UHFFFAOYSA-N 587.902 4.980 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1nc(O)nc(O)c1[C@@H]3c1ccc(-c3ccccc3C(=O)O)o1)C2=O 1547138901 HUMNZRWEVYXLTF-DVEOZYTBSA-N 646.008 4.951 30 40 KJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(CC)CC)[C@H]2c2cccc(OC)c2)cc1Cl 9068899 XMKDQMKVRSELRN-NXLSWJSLSA-N 501.023 4.901 30 40 KJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1OCC 20328193 NGHRUMOAVWRHSV-UZTOHYMASA-N 522.642 4.728 30 40 KJEB O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2)N1N=C(C(F)F)C[C@@]1(O)C(F)F 22838382 SXMDNLGPIURYOA-OGJWQKAUSA-N 513.801 4.618 30 40 KJEB C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(CC)cc43)[C@@]23C(=O)Nc2ccccc23)c1 70700001 TXAGLVXTQFTYFW-RQGZQSEYSA-N 533.628 4.828 30 40 KJEB biogenic C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCc5ccccc5)cc4)c(=O)n32)cc1 100224280 KIZHUYGYPZHWQW-UXCHMGEPSA-N 566.679 4.942 30 40 KJEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 101311710 BCSWIOCVTWPVTG-IIVWKTABSA-N 552.518 4.577 30 40 KJEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccs1 102881276 RVJXYDKKYUJUHC-ONQGDUAMSA-N 532.662 4.780 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc(OC)c1OCC(=O)OCC 408846173 IQYFXIXSGTVEPF-LFIBNONCSA-N 549.432 4.504 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(OC)c(OCc2ccc(C)cc2)cc1Br 408959336 ZILCZSFDLCLSNN-DOHLSTTDSA-N 697.583 4.866 30 40 KJEB 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(c3ccc(Cl)cc3[N+](=O)[O-])C(=O)[C@H]12 409219481 NBHGVPNJNBMCEW-HTADOTPCSA-N 633.060 4.982 30 40 KJEB COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(OC)c1OCC#N 409286193 YDVSNBKCRCXLLA-UHFFFAOYSA-N 508.456 4.884 30 40 KJEB CCOC(=O)COc1cc(Br)c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409289060 DMUPEKNCBNOSEG-UHFFFAOYSA-N 581.261 4.878 30 40 KJEB COC(=O)[C@@H](C)Oc1cc(Br)c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409303399 GXSFGWTXABURJO-CYBMUJFWSA-N 581.261 4.876 30 40 KJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Br)c(OCc2ccc3c(c2)OCO3)c(Br)c1 409407629 UZCBJIKEOVMQKN-LATRNWQMSA-N 574.225 4.660 30 40 KJEB C=CCNC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(OC)cc3)N2C1=O 8791325 BSYNXZQHDXQBTG-BDYUSTAISA-N 506.562 4.575 30 40 KJEB biogenic C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(OC)cc2OC)nc1C 97956834 PSLOZABEPIAYRM-HSZRJFAPSA-N 564.616 4.911 30 40 KJEB O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl 101311051 VLEJRNCUXSJPNA-SKVYUPKPSA-N 523.385 4.856 30 40 KJEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl 101311978 OPILNFQWSLJPDR-WREMEHHASA-N 584.547 4.731 30 40 KJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1OC 102540618 RFPCUFHFQCQRKT-NXLSWJSLSA-N 501.023 4.901 30 40 KJEB COc1ccc(CN2C(=O)/C(=C\Nc3cccc(S(=O)(=O)/N=C4\CCCCCN4)c3)c3ccccc3C2=O)cc1 102979624 LRAGRAATRCRRDV-DIBXZPPDSA-N 558.660 4.582 30 40 KJEB COC(=O)[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)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 118918701 ZIMARCRHCBMDKZ-GVRNWNSVSA-N 610.704 4.725 30 40 KJEB C#CCOc1c(I)cc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1cc(OC)c(OC)cc1Br)C(C(=O)OCC)=C(C)N=2 408768798 KKHPKAUTXROWDQ-QZMHYXCESA-N 802.279 4.957 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCc5cc(OC)ccc5OC)cc4)c(=O)n32)cc1 408850607 PGVZHWYWSBSFBR-ISZRBDKASA-N 626.731 4.959 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)c(OCc2ccccc2)c(OCC)c1 408942596 DVBRVGWXJDRWPP-OZMYSUSDSA-N 744.583 4.789 30 40 KJEB CCOC(=O)c1ccc(N=c2[nH]c3nonc3[nH]c2=N/N=C/c2cn(Cc3ccccc3Cl)c3ccccc23)cc1 408972539 DKPKLEFOKQIGBS-IBBHUPRXSA-N 567.009 4.879 30 40 KJEB CCOc1cc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)ccc1OCC(=O)Nc1ccccc1OC 409011711 HGIHTSDLSQYGQK-MIXAMLLLSA-N 533.606 4.577 30 40 KJEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc(OCC)c1OCc1ccccc1 409244129 YEAUMSQUGBDRRS-KOEQRZSOSA-N 541.604 4.933 30 40 KJEB COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(Br)cc1OCC(N)=O 409275647 KYIASFZOYXFYTF-UHFFFAOYSA-N 581.810 4.981 30 40 KJEB C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@H](C)NC(=O)c1ccccc1C 409364243 WJGZJYGEZNWDTJ-KRWDZBQOSA-N 520.684 4.806 30 40 KJEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1OCC(=O)Nc1ccc(Cl)cc1 409409731 WPTRDZGEQYIKKZ-USEHDAJUSA-N 593.261 4.923 30 40 KJEB COC(=O)COc1ccc(Br)cc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531163177 POUNCDVYKRXOBX-GATIEOLUSA-N 551.235 4.653 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OCC)c(OCC(N)=O)c(Br)c1Br 1531297295 ZRASQJHXCAGAKN-YPXUMCKCSA-N 645.146 4.782 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@@H](C)C(=O)OC)c(OC)c1 1531318405 NEYIKFAIONFYLP-CNBZCNBXSA-N 546.418 4.512 30 40 KJEB CCOC(=O)c1sc(N/N=C(/C(C)=O)C(=O)Nc2sc3c(c2C(=O)OCC)CC[C@H](C)C3)c(C(=O)OCC)c1C 8433021 WFJLEJFQSSCWHH-PCHRYSABSA-N 591.708 4.769 30 40 KJEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Br)c2)cc1 9349823 LUQCECIESFNFFV-JOCHJYFZSA-N 501.421 4.624 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc2c(c1)c1ccccc1n2CC 9672854 METJRGCBJMUFAP-JRWZBITLSA-N 500.595 4.991 30 40 KJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cc(OCC)c(O)c([N+](=O)[O-])c1 29748164 ZMHVVIMSWCRRRY-UPCLLVRISA-N 542.610 4.702 30 40 KJEB C=C1O[C@H](n2cc(C)c(OC(=O)c3ccc(Cl)cc3)nc2=O)C[C@@H]1OC(=O)c1ccc(Cl)cc1 96336871 YPORYRWGJFFQPG-PMACEKPBSA-N 501.322 4.736 30 40 KJEB COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(F)cc1 100156081 KOYOCTDGXGOTJS-DMTNHVFBSA-N 574.580 4.720 30 40 KJEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)o1 102549177 ZGNLOWYYCFFFFQ-DFXXOVSGSA-N 530.621 4.619 30 40 KJEB N#Cc1ccc(COc2ccc(Cl)cc2/C=N/Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1 102925849 PWPZYCLDKQHAIE-LQKURTRISA-N 540.001 4.929 30 40 KJEB C(=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)\c1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 150441215 NKXSKKUFSLEQKH-DKKRNIPZSA-N 652.856 4.910 30 40 KJEB COc1cc(/C=N/NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc(Br)c1OCc1ccc(C)cc1 408825702 FESMMLGEMMEOCA-VULFUBBASA-N 546.443 4.616 30 40 KJEB 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)cc1OCC 409030835 FRLQEWDPFBFASE-FUFNRSNVSA-N 716.594 4.609 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1OCC 409154420 AMCNZYGWRRLSDK-MOSHPQCFSA-N 545.411 4.543 30 40 KJEB CC(C)Oc1ccc(Br)cc1/C=C1/S/C(=N\c2cccc(C(=O)N3CCOCC3)c2)N(C)C1=O 409158254 XYBQHFKVWBWACM-NUVWRXCPSA-N 544.471 4.943 30 40 KJEB CCOc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)ccc1OCC(=O)N1CCOCC1 409276955 ABEQLSSECHLXJH-UHFFFAOYSA-N 587.032 4.982 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)OC)c([N+](=O)[O-])c1 409314094 FCGZBIWNHXDTSL-LBPRGKRZSA-N 551.781 4.668 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1F 409361893 REUCFRYIQBCCBC-UHFFFAOYSA-N 538.830 4.680 30 40 KJEB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3c(OCc4ccccc4C#N)ccc4ccccc34)C2=O)o1 409400595 PRWWUJNOYBCYFJ-OYKKKHCWSA-N 507.502 4.763 30 40 KJEB CCCCOc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)ON2C(=O)CCC2=O)cc1 644163800 UKTLGTYFLJWNLA-MUUNZHRXSA-N 556.615 4.923 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@H](C)C(=O)OC)c(OC)c1 1531318415 NEYIKFAIONFYLP-OGYCJMONSA-N 546.418 4.512 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)OC 1531337272 RKUXNJDTLFEKBN-JBBSTVMTSA-N 596.232 4.605 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(Br)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 1531385601 YVTQYCLOEHNQIR-SSVJFZKPSA-N 565.380 4.947 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)nc2sc(-c3ccccc3)cc2c1=O 2087884 SFAPSGZSELXSBG-UHFFFAOYSA-N 549.630 4.615 30 40 KJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 8383712 ZPJQFFRJGRDOJG-NFQMXDRXSA-N 518.654 4.608 30 40 KJEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccc(C(C)C)cc3)oc12 8981836 RIKMLLRSNYPHSY-CZNAVJSXSA-N 518.610 4.709 30 40 KJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)c(OC)c2)c(C)c1 9994389 RSCXEMIMMISRIY-AREMUKBSSA-N 502.567 4.975 30 40 KJEB COc1ccc(N/C(S)=C(/C(=O)c2ccc(OC)c(OC)c2)n2c[n+](CCC#N)c3ccccc32)cc1 12565260 MYZZXECUEPQXCJ-UHFFFAOYSA-O 515.615 4.919 30 40 KJEB COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1 35163933 ATTMAPYRYLBLFE-AREMUKBSSA-N 521.541 4.681 30 40 KJEB C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 70672548 LCJDAFMZOUARBI-OZHCFEBESA-N 547.696 4.976 30 40 KJEB biogenic CCCC1=C(C(=O)OCC)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1 100160278 LACOWOPSHRCENE-DPSWKAHMSA-N 537.634 4.971 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)c3cc(Br)ccc3O)=C(O)C(=O)N2CCCN(CC)CC)cc1OC 101162869 HJYNRRGPVGAXFU-DEOSSOPVSA-N 561.473 4.872 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C 101278270 FZWWAPRSFMJNKA-MRJHHRETSA-N 549.561 4.646 30 40 KJEB COc1cccc([C@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCCN(C)C)c1 102710796 XTQNBMVHEUYEIH-TXTDGAROSA-N 514.622 4.956 30 40 KJEB 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(Br)cc3)N2C=C1)c1ccccc1 253487250 HLFRLJILOZVPFI-WIABGLAMSA-N 611.448 4.598 30 40 KJEB C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC 299872175 QJJXYPPXXYFBGM-KYCVKNCASA-N 804.031 4.639 30 40 KJEB in-vitro N#Cc1ccccc1COc1ccc(Br)cc1[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3ccccc32)[C@@H]1[N+](=O)[O-] 408568921 VGLKIASQHOETHG-DTOIDXSMSA-N 559.420 4.954 30 40 KJEB C=CCn1c(SCC(=O)Nc2c(C)cc(I)cc2C)nnc1-c1ccccc1O 408600285 YBPVYPXKXKJUFV-UHFFFAOYSA-N 520.396 4.789 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1 408726200 ACRBGQRNNIQGFU-UQDCTOEPSA-N 691.547 4.862 30 40 KJEB C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 408845504 FXPKMSVEQCPYPI-SJJVXOANSA-N 627.557 4.921 30 40 KJEB CC/N=C1/S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(Br)c2)C(=O)N1CC 408931406 LGLOIBPMXTUCIC-SGFRRPFJSA-N 506.397 4.918 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Br)c(OCc5ccc(C#N)cc5)c([N+](=O)[O-])c4)c(=O)n32)cc1OCC 408934731 CVFVZKXVUHKZDI-GTGQMDHASA-N 719.570 4.937 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(OC)c1OS(=O)(=O)c1ccc(Cl)cc1 409071157 FGWFYRBDOOLDER-PXLXIMEGSA-N 552.992 4.511 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409287136 YUBVOMTUZJCCNO-KRWDZBQOSA-N 556.531 4.939 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)cc1OC 409348548 OLWDZOLNRPJESZ-WQRHYEAKSA-N 627.254 4.749 30 40 KJEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cccc([N+](=O)[O-])c1Oc1ccc([N+](=O)[O-])cn1 409405239 NRZFHWDFEBECIA-UHFFFAOYSA-N 508.450 4.949 30 40 KJEB CC(=O)[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]3CC[C@@]21C 70692249 WZGWQGZYNVDWMU-NLNLZIIUSA-N 589.733 4.935 30 40 KJEB biogenic O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 101304853 KTGXSVHMFXKRIJ-AWGDHOFPSA-N 529.039 4.813 30 40 KJEB 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]5C(=O)C[C@]43C)[C@@H]2[C@]1(C)O 102227532 BHHKBYFDFSIXJN-WQEJOJPUSA-N 500.676 4.562 30 40 KJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(Cl)c3)[C@@H]2c2ccc(C)cc2)nc1C 102924828 UDIJWRISALJRFP-WOOAAIBNSA-N 512.971 4.835 30 40 KJEB C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O 103072805 IEGDMZIEONGKCW-UHFFFAOYSA-N 528.565 4.688 30 40 KJEB COc1c(I)cc(I)cc1/C=N/Nc1nc2ccccc2s1 105668214 RGLAIQQSRMEJQY-QGMBQPNBSA-N 535.148 4.960 30 40 KJEB C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 208486724 HOSUGHSTBLSNSY-LMKKRCETSA-N 676.532 4.561 30 40 KJEB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3[C@@H]3C=C(C(=O)c4ccccc4)C=CN32)cc1Br 229878937 IPPTZPQXXYMHOY-CRJMXQGDSA-N 601.428 4.975 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4cccc(Oc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])c4)c(=O)n32)cc1 408848642 SBDQYMIYRYXKLF-HRIDGTDGSA-N 642.646 4.972 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCc2cccc(C)c2)c(OC)c1 408939567 BKDCTAFTRRENNM-JOTBEHJOSA-N 697.583 4.866 30 40 KJEB O=[N+]([O-])c1cccc(COc2ccc(/C=N/Nc3ncccc3[N+](=O)[O-])cc2I)c1 409103083 DFWRMRZUFJQGGO-SSDVNMTOSA-N 519.255 4.528 30 40 KJEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(I)c1OCc1ccc(C)cc1 409106583 OCZLMOYDSCDKKL-WYMPLXKRSA-N 518.311 4.936 30 40 KJEB CCOc1cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc(I)c1OCc1ccc(F)cc1 409127659 FFKCXTMZVJHQHT-OAQYLSRUSA-N 593.389 4.872 30 40 KJEB COC(=O)[C@H](C)Oc1c(Br)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409274930 GVCVUBCZUNIYDW-LBPRGKRZSA-N 610.259 4.950 30 40 KJEB CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(=O)O 409279445 HPKUUJXRDSLIIK-UHFFFAOYSA-N 536.810 4.854 30 40 KJEB COC(=O)[C@H](C)Oc1c(Br)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409283456 JAEPUQOUKMSIJU-ZDUSSCGKSA-N 581.261 4.876 30 40 KJEB NC(=O)COc1c(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 409290921 VPXMIRYVMVBIOZ-UHFFFAOYSA-N 596.781 4.880 30 40 KJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)N2CCOCC2)c(Br)c1 409292200 ZYEQBIIIVRKKSP-UHFFFAOYSA-N 671.184 4.927 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1O[C@@H](C)C(=O)O 409312174 DQNDSXSYUNYKLI-LBPRGKRZSA-N 537.208 4.608 30 40 KJEB O=C(COc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Cl)Nc1ccc(Cl)cc1 409350969 VKFXHLBEMANJSJ-UHFFFAOYSA-N 517.756 4.962 30 40 KJEB COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1ccc(Br)cc1Br 409401126 AGOBXWHHQJKIKE-MFRYECHYSA-N 560.242 4.940 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1O[C@H](C)C(=O)OC 1531269942 RAOWNFJGNRCOHJ-RRIAJIOSSA-N 529.435 4.561 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCCN2CCCCCC2=O)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C 1547205975 JMKZLUNBSHPLLU-SINDZKBQSA-N 683.154 4.904 30 40 KJEB biogenic COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1Cl 2727227 PFWMZGLTILZAEV-QYBDOPJKSA-N 512.002 4.908 30 40 KJEB 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 8838063 UUEQYOSOPCPVRA-XMMPIXPASA-N 509.647 4.636 30 40 KJEB COc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c(OC)c1OC 59844952 QVPGNMYQGTVHAB-UZEJHQAJSA-N 539.650 4.858 30 40 KJEB O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc(Br)cc1 101069759 NXGTVHZXJPOYNG-NHFXJNLRSA-N 545.231 4.920 30 40 KJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Br)cc2)cc1Cl 102925621 AWYKCHQQOZRFGQ-JBCNATCCSA-N 521.839 4.875 30 40 KJEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 108244984 HADHLHXZDRJLBH-QHCPKHFHSA-N 552.726 4.976 30 40 KJEB C=CCOc1c(I)cc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1cccs1)C(C(=O)OCC)=C(C)N=2 408770376 WUHLRPIYFLXKTP-ZMUHTPIZSA-N 671.376 4.792 30 40 KJEB COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(I)c(OCC#N)c(I)c4)c(=O)n32)c1 408783572 MZLQJYNQFORXJG-LMSRTUJASA-N 788.405 4.994 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Br)cc(Br)c4O)c(=O)n32)cc1 408857388 URAAWILVCQUPEB-ZRELAVNMSA-N 634.346 4.594 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc3ccccc3c2)cc1 408944038 GDILYQDFQGPUFB-FXYKXUDXSA-N 624.694 4.939 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCc2ccccc2)c(OC)c1 408947382 JCRXXAHMNFZKKO-BJKSROFISA-N 683.556 4.557 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(C)n(-c2ccc(Cl)c(Cl)c2)c1C 408949420 LMQWDGAUDVVUGF-QAYUFCQHSA-N 630.529 4.921 30 40 KJEB CCN1C(=O)/C(=C\c2c(OC)ccc3ccccc23)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409168677 OCAZZTZVYBZXBW-VXQSOKKJSA-N 501.608 4.945 30 40 KJEB CCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1Br 409169214 OVSLLDLCVNMVIB-QPVYCHHJSA-N 530.444 4.554 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1cccc(C(=O)O)c1 409277547 BASLOEBIBQNIMY-UHFFFAOYSA-N 506.356 4.881 30 40 KJEB CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)ccc1OCC(=O)OC 409285755 XDKZAWPUELUZKX-UHFFFAOYSA-N 527.533 4.651 30 40 KJEB COc1cc(Br)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1O[C@H](C)C(=O)O 409303594 HKVQDPLKSJRUEU-OAHLLOKOSA-N 528.403 4.949 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1O[C@H](C)C(=O)O 409327013 PXUVOGIYVQXEHM-GFCCVEGCSA-N 567.234 4.617 30 40 KJEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(Oc2ccccc2)c1)c1ccc2c(c1)OCCO2 703287 WYMJVNQBNTYTKK-GDLZYMKVSA-N 556.615 4.551 30 40 KJEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)c1C 8836592 UYXPOWUBCAQHAS-VWLOTQADSA-N 532.641 4.971 30 40 KJEB C[C@H](NC(=O)/C(C#N)=c1/s/c(=C/c2ccc(-c3ccccc3)o2)c(=O)n1-c1ccccc1)c1ccccc1 13811481 JMMZTSGZKYWCQU-QDBCXHQSSA-N 517.610 4.539 30 40 KJEB CCOC(=O)[C@@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)C(C)(C)C)[C@@H]1c1ccc(OC(C)=O)c(OC)c1 16039197 FRFCSJPWINFCPP-MMGVRFDJSA-N 516.594 4.677 30 40 KJEB O=C(C[C@@H]1S/C(=N\S(=O)(=O)c2ccc(Cl)cc2)N(c2ccccc2)C1=O)Nc1ccccc1 18163233 AGYRXUOOTKARKZ-UOODYVSWSA-N 500.001 4.562 30 40 KJEB C=CCc1cc(/C=C2/C(=N)N3C=CSC3=NC2=O)cc(OC)c1OCCOc1ccc(NC(C)=O)cc1 20235185 YQNDKKVCDWHITR-XVCGDLFISA-N 518.595 4.617 30 40 KJEB COc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCN(C)C)cc1OC 102524934 SENSPWBXCLAQMO-TXTDGAROSA-N 530.621 4.575 30 40 KJEB Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(O)cc2)cc1 102877056 SMBDMGICOLULFW-DFXXOVSGSA-N 523.589 4.988 30 40 KJEB CCCN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N\c1c(C)n(C)n(-c2ccccc2)c1=O 102921092 JCJPKPCNDGWYBW-DQQTXVFNSA-N 512.035 4.508 30 40 KJEB COc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 102930878 YYPIPOVKPWAXLM-NXLSWJSLSA-N 591.623 4.827 30 40 KJEB CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCCN(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 263607747 SIECRDOTOVEZDW-JMNBDMOQSA-N 836.980 4.726 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1I 408792663 BHQMPTCQBHVXSO-FQEVSTJZSA-N 513.331 4.597 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OCc3ccc(C#N)cc3)c(=O)n2[C@@H]1c1ccccc1 408921389 MZUKKPFWCNTOQD-PRLWALMFSA-N 570.070 4.902 30 40 KJEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1 409024766 WDUMOHNFLVBUFG-WGOQTCKBSA-N 569.614 4.931 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC(=O)Nc1ccccc1F 409298251 MLZVUQITYVGUSH-UHFFFAOYSA-N 553.388 4.769 30 40 KJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)c(OCc2ccc3c(c2)OCO3)c(Br)c1 409404274 KGNNMKQYVLGOCN-LATRNWQMSA-N 529.774 4.551 30 40 KJEB CCOc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1O[C@H](C)C(=O)O 1531101516 DZZKXTCMIMOQLQ-CWYRIDLXSA-N 516.392 4.589 30 40 KJEB COc1cc(/C=C2\S/C(=N\c3ccc(Br)cc3)NC2=O)cc(I)c1OC 2086892 WWPFMCXQRJMERD-DHDCSXOGSA-N 545.196 4.963 30 40 KJEB COc1ccc(C(=O)N/C(=C/c2ccc(Br)cc2)C(=O)c2nc3ccccc3[nH]2)cc1OC 6240065 WBHKXOFECOLNKY-DEDYPNTBSA-N 506.356 4.996 30 40 KJEB Cc1ccc(S(=O)(=O)/N=C2/S[C@H](CC(=O)Nc3ccc(Cl)cc3)C(=O)N2c2ccccc2)cc1 12042564 BJZYWGUZJBBBPT-RTGZZVAKSA-N 514.028 4.871 30 40 KJEB C=CCc1ccc(OCCOc2c(Cl)cc(/C=C3\C(=N)N4OC(C)=CC4=NC3=O)cc2OC)c(OC)c1 41078501 YLVDREANTLNTJE-WBRYUHFBSA-N 523.973 4.994 30 40 KJEB COc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC 70672430 WEWYRAGVHGPOHY-SANMLTNESA-N 540.657 4.586 30 40 KJEB biogenic CCOc1cc(/C=N\Nc2ncc(F)c(NC)n2)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 100297159 NBURCJUYOKMQJB-KALUYTGESA-N 566.331 4.594 30 40 KJEB O=C(C1=C[C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1 101064539 UNYRSYNWGCAYEB-ROXDYWFKSA-N 598.409 4.735 30 40 KJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2cccc(Cl)c2)nc1C 102528235 XNBWFNVGCOODJB-WOOAAIBNSA-N 512.971 4.835 30 40 KJEB COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(I)c1OCC(=O)Nc1ccc(F)cc1 408590131 GFHUFGLEOVOVTJ-RPPGKUMJSA-N 579.322 4.915 30 40 KJEB CCOc1cc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)ccc1OCc1ccc(Cl)cc1 408727724 XFGYHYBOMMCCGO-ZCTHSVRISA-N 560.058 4.951 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(C)cc3)c(Br)c2)C(=O)NC1=S 408903013 NOIXZBKORHEGCU-CXUHLZMHSA-N 550.272 4.912 30 40 KJEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Br)c1OCc1cccc([N+](=O)[O-])c1 408930536 YHAVAQMONOOAGW-NWJIYFRJSA-N 506.378 4.867 30 40 KJEB CCOC(=O)COc1c(Br)cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1OC 408961240 LPFJVYCKJBBFPO-WOJGMQOQSA-N 505.390 4.600 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OCC 408981658 IMRKMNQJCJICIP-LLXISZFLSA-N 626.731 4.916 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OCC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409080907 OFJXTYBYJOJUES-CIAFOILYSA-N 603.500 4.997 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(O[C@@H](C)C(=O)O)c([N+](=O)[O-])c1 1531226839 IDQIMUGNFHUGTC-JBBSTVMTSA-N 551.781 4.797 30 40 KJEB COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2Cc2ccc(F)cc2)cc1 18116904 UMJYTQAFYQLMLK-RPHWMWBOSA-N 507.543 4.693 30 40 KJEB N#Cc1s/c(=N\C(=N\CS(=O)(=O)c2ccc3ccccc3c2)c2ccccc2)n(-c2ccccc2)c1N 102432568 KPBMKQFJFOWMRA-DEDSWAOCSA-N 523.643 4.925 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2ccccc2F)nc1C 102491912 NEBRBPYTIAPLEX-YDJIHCHBSA-N 510.543 4.711 30 40 KJEB CCOc1cc([C@H]2/C(=C(\O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2CCN(CC)CC)ccc1O 102866493 NLXAGJBJEZOJLK-CZNAVJSXSA-N 510.631 4.650 30 40 KJEB CCN(CC)S(=O)(=O)c1ccc(N/N=C2/C(=O)N(Cc3ccccc3Cl)c3ccccc32)c([N+](=O)[O-])c1 102983383 IRXISHVMXNOAOZ-ZZIIXHQDSA-N 542.017 4.642 30 40 KJEB Cc1ccc(S(=O)(=O)N/N=C2C(=N/NS(=O)(=O)c3ccc(C)cc3)\C3c4ccccc4C\2c2ccccc23)cc1 104100727 MGOVAXUZFOMFRS-SZDCHMHBSA-N 570.696 4.563 30 40 KJEB O=C(OCC(Cl)(Cl)Cl)N1[C@H]2C=C[C@H](N1C(=O)OCC(Cl)(Cl)Cl)[C@]13CCCC[C@]21O3 104222134 ISDMNNQXRJZWQM-TXFQPVFDSA-N 529.031 4.921 30 40 KJEB CCOC(=O)COc1c(I)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1I 150347628 CDCXGLGSNPXMEK-CXUHLZMHSA-N 652.223 4.868 30 40 KJEB C=CCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C(C)(C)C)ccc3O2)s1 223116919 OJAQRYRZORFRID-FQEVSTJZSA-N 530.697 4.709 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Cl)ccc1OCc1ccccc1F 408959216 YTIOKGQMEUFKOG-BSIOPWIUSA-N 627.069 4.579 30 40 KJEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(C)cc1 409144326 OOYRDAHZHWYEMH-UHFFFAOYSA-N 512.031 4.707 30 40 KJEB Cc1c(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c2ccccc2n1Cc1ccccc1C#N 409217143 SMUBAXYXIPEWDC-AFUMVMLFSA-N 507.525 4.540 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])c1 409288231 FBIWBTNZOWQBJB-UHFFFAOYSA-N 552.341 4.999 30 40 KJEB COc1cccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c1OCC(=O)O 409302301 CUNVSARSOBLGAH-UHFFFAOYSA-N 503.898 4.817 30 40 KJEB COC(=O)[C@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409307149 TVUSAZFQOYQCBG-KRWDZBQOSA-N 538.526 4.971 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(I)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC 409307970 VRMIPQXBWTZYCR-ZDUSSCGKSA-N 628.261 4.547 30 40 KJEB COc1ccc(CCOc2cc([C@H]3C4=C(C[C@@H](C)[C@]5(Oc6c(Cl)c(OC)cc(OC)c6C5=O)C4=O)Nc4c3c(=O)n(C)c(=O)n4C)ccc2OC)cc1 604404382 MKTSCHCRHYIRPY-YFUUVBKVSA-N 744.197 4.828 30 40 KJEB biogenic CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(Br)c1OCC(N)=O 1531318300 GQDOYJSRFYANGF-LLBBJIQCSA-N 570.669 4.835 30 40 KJEB CC(C)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)ON4C(=O)CCC4=O)C(=O)N32)cc1 2131412 ADMSUVKKKCTMIY-YZNIXAGQSA-N 576.609 4.995 30 40 KJEB biogenic O=C(Nc1ccc(Cl)cn1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(Cl)cn1 8386341 KQNNZSMVSPOJIZ-UHFFFAOYSA-N 511.156 4.902 30 40 KJEB O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1 12570736 QGHSUTNXHGSZBW-OVVQPSECSA-N 516.583 4.678 30 40 KJEB CCOC(=O)Cn1c(C)c(/C=C2/S/C(=N\c3cccc(C(=O)OC(C)C)c3)NC2=O)c2ccccc21 17145917 QXOSSKXBUAXRJC-OEAKJJBVSA-N 505.596 4.970 30 40 KJEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@@H]3c3cccc(O)c3)sc2c1 53336971 NUIHHZCOUIAARC-DEOSSOPVSA-N 530.558 4.955 30 40 KJEB O=[N+]([O-])c1cc(-c2ccc(/C=N/Nc3nc(Nc4ccccc4)nc(N4CCOCC4)n3)o2)ccc1Cl 59514508 AAYMGCCJGNDGLQ-CVKSISIWSA-N 520.937 4.719 30 40 KJEB COc1ccc(CCNC(=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 70705408 PXWJXRKZSOAIFC-FVMRMLCUSA-N 579.734 4.509 30 40 KJEB biogenic O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 101299557 JCTRLDIRPUFFBE-NBDGNYLESA-N 575.756 4.826 30 40 KJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 102538174 KCYVFXGCBFHELF-MOBKVPTQSA-N 517.519 4.848 30 40 KJEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(O)c(OC)c3)sc2c1 102885240 LGVDOUPDQMEYAB-IUKMQXEJSA-N 560.584 4.807 30 40 KJEB CCOc1ccc(-n2c(=O)/c(=C\c3ccc(OC)c(OC)c3OC)s/c2=C(/C#N)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1 150470278 CASUOAUCJDKPRV-USONOZEJSA-N 626.518 4.772 30 40 KJEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C/c1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 408752091 FJOWCHICEJZMTO-DEDYPNTBSA-N 515.956 4.908 30 40 KJEB Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3/SC(=Nc4ccc([N+](=O)[O-])cc4C)NC3=O)cc2)cc1 408755251 ZZZSNABXSQYVDS-HYARGMPZSA-N 509.565 4.871 30 40 KJEB C#CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc(Br)cc1OC 408809125 ICYKRJBBJKOALQ-DBXPASCUSA-N 614.521 4.657 30 40 KJEB C=CCOc1c(Cl)cc(Cl)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(C)cc1)C(C(=O)OCC)=C(C)N=2 408826897 LEVVORNOAMCFQK-QCHPHUCNSA-N 543.472 4.978 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2cccc(C)c2)c(Br)c1 408954160 PHBXNDOVJMCSMP-UVTRAYBSSA-N 667.557 4.857 30 40 KJEB C#CCOc1c(I)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1I 409300191 XQIBZNYRUHOVEU-UHFFFAOYSA-N 662.063 4.825 30 40 KJEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc([N+](=O)[O-])ccc1Oc1ccc([N+](=O)[O-])cn1 409407426 UASSYGONYZLQEM-UHFFFAOYSA-N 508.450 4.949 30 40 KJEB CC(C)(C)[C@@H](NC1=NC(=S)N(CC#N)C12CCCCC2)[C@@H](Oc1ccc(Cl)cc1)n1cncn1 1030841 GCRWITVFDLJINC-VQTJNVASSA-N 500.072 4.739 30 40 KJEB C=CCn1c(CC(=O)Nc2cccc(Cl)c2Cl)nnc1SCC(=O)Nc1ccccc1OC 9262028 GDABJCMGRNBCJL-UHFFFAOYSA-N 506.415 4.692 30 40 KJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@H]3c2ccc([N+](=O)[O-])cc2)cc1OC 22839807 NDNKYFVUTZXXSR-SZNDQCEHSA-N 515.448 4.638 30 40 KJEB CCOc1cc(Br)c(N2/C(=N/C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC 59670476 HSBVPJRHUJZEIW-GEAZASOLSA-N 559.548 4.818 30 40 KJEB 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](Cc1ccccc1)C(=O)O 79221507 IDSULYHNJGZXKY-DUMHIHIASA-N 706.877 4.631 30 40 KJEB CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N/c3ccc(OC)cc3)S2)cc1 97959653 HSVFXKYWKGIKLZ-WNFIAYLZSA-N 561.616 4.761 30 40 KJEB CCOc1cccc(N2C(=O)C[C@H](S/C(=N/c3ccccc3)NCCc3ccc(OC)c(OC)c3)C2=O)c1 100062855 RQHBLTIHDWFVIU-SANMLTNESA-N 533.650 4.988 30 40 KJEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc([N+](=O)[O-])c1 102863226 GIXKJVPUYRJSHT-MIOXIQPJSA-N 571.630 4.626 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)cc1Br 103827081 FWDGWEFONVZKHM-ZGOFBEGVSA-N 627.557 4.923 30 40 KJEB C#CCn1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21 408912810 LVSAXEQHCVAKQI-GARKAJJMSA-N 587.701 4.922 30 40 KJEB COC(=O)c1ccc(N=C2S/C(=C\c3cc(Br)c(Br)o3)C(=O)N2C)cc1 408954605 TZFYDOMQJAAJIO-FWAMYBDSSA-N 500.168 4.825 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)cc(I)c1OCc1ccccc1 408955221 QCTROHIETVSAEA-AZAAPVTNSA-N 826.426 4.995 30 40 KJEB CCOC(=O)COc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409292791 VNHOUCFDQGZCNW-UHFFFAOYSA-N 512.950 4.830 30 40 KJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccc(OC)c3)C2)[C@H]1c1coc2ccc(Cl)cc2c1=O 1434767 OCCUJEQOXFARHJ-CPJLOUKISA-N 505.954 4.990 30 40 KJEB CN1C(=O)/C(=C\c2cc(I)cc(I)c2O)S/C1=N/c1ccccc1 8452086 FJSSCDWKJLEUKM-DIZIHYAJSA-N 562.170 4.835 30 40 KJEB CCCCCn1/c(=N/C(=O)c2ccccc2Br)c(C#N)cc2c(=O)n3cccc(C)c3nc21 9159976 RUAUELXNVXRDCO-QUPMIFSKSA-N 504.388 4.523 30 40 KJEB C=CCn1c(SCC(=O)Nc2sc(C(=O)N(C)C)c(C)c2C(=O)OC)nnc1[C@H](C)Oc1ccc(CC)cc1 97948457 KOVOJABXNNWWJQ-KRWDZBQOSA-N 571.725 4.756 30 40 KJEB CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)ccc1OCc1ccccc1 97954001 UMSCAJDIHCWJOH-NDEPHWFRSA-N 545.588 4.660 30 40 KJEB CCOC(=O)COc1c(I)cc(/C=N/NCc2c(Cl)cccc2Cl)cc1OC 100061451 QYAIRPWREVHPHI-NUGSKGIGSA-N 537.181 4.672 30 40 KJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)cc1OCC 102867830 HGXQUWZDEYZQMA-UUALVTFQSA-N 515.562 4.877 30 40 KJEB CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(CC)CC)cc1OCC 102894213 YUVWHCZKIDHOPK-DFXXOVSGSA-N 552.668 4.799 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OCC 408927391 WMEVIOFOPHFJRH-GTWFGUSFSA-N 597.158 4.973 30 40 KJEB O=C(O)c1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)o1 409077331 DFFVAKBPIXQCRF-IBCJDINSSA-N 533.496 4.779 30 40 KJEB Cc1ccc(S(=O)(=O)Oc2cccc(C3C4=C(CCCC4=O)N(CCC(=O)O)C4=C3C(=O)CCC4)c2)cc1 409078595 IZIJJKBJRMBWKO-UHFFFAOYSA-N 535.618 4.651 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(Br)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409288603 IAMZHGTVVSUWNY-LBPRGKRZSA-N 596.232 4.605 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)Nc2cccc(F)c2)c([N+](=O)[O-])c1 409301646 BNOAUJKDFNWTMF-UHFFFAOYSA-N 598.385 4.677 30 40 KJEB CCOC(=O)[C@H](C)Oc1ccccc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409303623 HOVBWWSGZNRSIR-HNNXBMFYSA-N 500.393 4.669 30 40 KJEB C#CCOc1c(OCC)cc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409325457 YUTDWGQVUCCRHN-UHFFFAOYSA-N 527.375 4.703 30 40 KJEB COc1ccc(S(=O)(=O)N(c2c(C#N)c(C)c(C)n2Cc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1 12953675 YBAABYFMJIYKHD-UHFFFAOYSA-N 565.673 4.626 30 40 KJEB CC[C@H](C)NC(=S)N(C)CCc1cc2c(c(OC)c1/C=N/N=C/c1c(CCN(C)C(=S)N[C@H](C)CC)cc3c(c1OC)OCO3)OCO2 79221282 PLEGRERFFPCAOL-OQSGEIOQSA-N 700.928 4.909 30 40 KJEB biogenic CCOc1ccc(Cl)cc1/C=c1/s/c(=C(C#N)\C(O)=N\c2ccc(F)cc2)n(-c2ccccc2)c1=O 97968745 UYAPTQOBYRTOAY-IMICAWDVSA-N 519.985 4.881 30 40 KJEB COc1cccc(CN2C(=O)[C@](NC(=O)c3cc(OC)c(OC)c(OC)c3)(C(F)(F)F)C(C(=O)c3ccccc3)=C2C)c1OC 102512284 FXALZXCVTNULGC-HKBQPEDESA-N 628.600 4.960 30 40 KJEB CN(C)CCCN(CCCS(=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 150557862 UUBYZMXGONPVTR-UHFFFAOYSA-N 706.437 4.815 30 40 KJEB 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(Br)cc3)N2C=C1)c1ccccc1 229856837 HLFRLJILOZVPFI-OHXOMFROSA-N 611.448 4.598 30 40 KJEB CNc1c(I)cc(/C=N/Nc2ccc3ccccc3n2)cc1I 408740269 FFZSSEPTTWMVNT-UFFVCSGVSA-N 528.135 4.932 30 40 KJEB C#CCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1I 408874283 AVSRVGXUBBMOHV-YVLHZVERSA-N 662.218 4.722 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC(=O)OC 409320038 BDFXMECPWJVQIQ-UHFFFAOYSA-N 596.232 4.606 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1 409323948 QGLSLAPBQCWCIZ-UHFFFAOYSA-N 524.327 4.650 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(=O)O)c(I)c1 409327546 UZDPXDBXKMSMIF-UHFFFAOYSA-N 696.077 4.666 30 40 KJEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCCC2=CCCCC2)c1 15911328 OFNHVALCQUKZOO-UHFFFAOYSA-N 517.047 4.885 30 40 KJEB CC(=O)OC[C@@H]1O[C@@H](n2c(C)c(C(C)=O)c(-c3cccc4ccccc34)c(C#N)c2=S)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 82185628 KABGLUQHCDXHJE-OTVXFJNRSA-N 648.690 4.676 30 40 KJEB CCOc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc([N+](=O)[O-])c1O 97939739 VWSCDOWIYZDYOF-QDKQFYOWSA-N 554.621 4.844 30 40 KJEB COC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(F)cc1 100152197 PLAOICCFBXNWGK-SKBVVQJISA-N 574.580 4.720 30 40 KJEB C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1Br 103858547 BKBNBAZBVSUXJD-RIYZIHGNSA-N 538.579 4.543 30 40 KJEB N#Cc1c(N)nc(S[C@H]2CC(=O)N(c3ccc(C(=O)/C=C\c4ccccc4F)cc3)C2=O)c(C#N)c1C1CC1 113560587 CYVJOHYRACCZHY-BYMZIJLFSA-N 537.576 4.744 30 40 KJEB CC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(-c2ccc(Br)cc2)o1 408728921 ATCGLKCHWRSZTG-JGTYQCAFSA-N 564.417 4.755 30 40 KJEB O=C1NC(=Nc2ccc([N+](=O)[O-])cc2Cl)S/C1=C/c1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 408751753 BECVYPIKLMHYGS-RGVLZGJSSA-N 560.953 4.816 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCc5ccc(OC)cc5)cc4)c(=O)n32)cc1 408849238 YMVWWYOTSLQYAU-ITNAUSPISA-N 596.705 4.951 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Br)c(OCC)c(OC)c4)c(=O)n32)cc1 408855488 FOQXLHNSYOCNBO-QKSFETHESA-N 613.530 4.533 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cn(Cc2ccc(Br)cc2)c2ccccc12 408958328 VSRCRKJSXUTIMV-XLHOQBSHSA-N 676.568 4.973 30 40 KJEB C#CCOc1c(Br)cc(Br)cc1/C=C1\C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O 409049122 UTCSSWMBYOKFQB-OVCLIPMQSA-N 538.579 4.543 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409277978 CLBJZNKMYDLMSJ-KRWDZBQOSA-N 522.558 4.574 30 40 KJEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c(Br)cc1OC(C)=O 409284143 SPZOONQTBOVDCE-UHFFFAOYSA-N 537.208 4.690 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccc3c(c2)OCO3)c1 409305130 LUTYSGPQCLLOIR-UHFFFAOYSA-N 506.356 4.911 30 40 KJEB COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Br)c1O 1531131599 OPYTWPKNMYSABM-RMORIDSASA-N 509.198 4.815 30 40 KJEB CCOC(=O)COc1c(OC)cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 1531275175 BOLLCUHVESKODF-OWAQKBPCSA-N 546.418 4.514 30 40 KJEB COc1ccc(C(=O)/C=C/C(=O)N(Cc2ccc(F)cc2)[C@H](C(=O)NC2CCCCC2)c2ccncc2)c(O)c1 8685429 RMTUZPCGMLLXJI-QGEMAQJBSA-N 545.611 4.893 30 40 KJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@@H]2c2cccc(O)c2)cc1OC 59090192 OMJZVODTLWICTB-DEOSSOPVSA-N 538.394 4.993 30 40 KJEB 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 70692182 PNKPXMGPKYVKDW-RTVLLHBVSA-N 522.686 4.885 30 40 KJEB biogenic C[C@H]1C[C@H](OC[C@H](S)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)CC(C)(C)C1 95532712 ZPMAWOUOEWBKPI-OEMFJLHTSA-N 523.743 4.583 30 40 KJEB C=C(C)COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)ccc1OC 96114968 CRIUDDZTXCNYMF-KRWDZBQOSA-N 516.502 4.981 30 40 KJEB biogenic O=[N+]([O-])c1cc(-c2ccc(/C=N/Nc3nc(Nc4ccc(F)cc4)nc(N4CCOCC4)n3)o2)ccc1Cl 100502267 KIGNSENUUAZZNJ-MZJWZYIUSA-N 538.927 4.859 30 40 KJEB N#Cc1ccc(NC(=O)c2cc(I)cc(I)c2I)cc1 103011755 BMPHNIMZKKVMTO-UHFFFAOYSA-N 599.935 4.624 30 40 KJEB O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1cc(I)c(O)c(I)c1 103846787 NVCUZPXJNOTKLV-NTUHNPAUSA-N 566.133 4.632 30 40 KJEB CCOC(=O)COc1c(I)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OCC 103848458 LEBLYYIAELTAGH-WOJGMQOQSA-N 570.380 4.663 30 40 KJEB Cc1ccc(S(=O)(=O)O[C@H]2C[C@H]3[C@H]4C5C6[C@H](C=C[C@@H]6[C@@H]6[C@H](OS(=O)(=O)c7ccc(C)cc7)C[C@@H]3[C@H]56)[C@H]24)cc1 104290446 OZTVMUNEZMSQQH-BPLOCGCCSA-N 552.714 4.731 30 40 KJEB C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(Cl)cc1)C(C(=O)Nc1ccccc1)=C(C)N=2 408924423 ISBIFAMWQSXYSD-HPFVHPJRSA-N 540.044 4.539 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCc2ccc3c(c2)OCO3)c(OCC)c1 408956375 RIUXPXSUFOTXOE-KKAIHFHCSA-N 697.141 4.567 30 40 KJEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(SC)cc1 409120628 RHHUUUBPCNKECN-UHFFFAOYSA-N 539.679 4.557 30 40 KJEB COc1cc(Cl)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1O[C@@H](C)C(=O)O 409298079 VYFAUBFJJMKHIY-LBPRGKRZSA-N 536.810 4.853 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1O[C@@H](C)C(=O)OC 409310138 QWVCESZKTOVQPJ-ZDUSSCGKSA-N 506.784 4.587 30 40 KJEB C=CCc1cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@@H](C)C(=O)O 409317668 RRBCINXCIPJOQN-HNNXBMFYSA-N 528.403 4.583 30 40 KJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cccc([N+](=O)[O-])c1OCc1ccc(Br)cc1Br 409405419 GZMRVRVQTVIEBL-USEHDAJUSA-N 575.213 4.840 30 40 KJEB CC(C)CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)c1 9353906 AVJBLJARHVPBJE-HRFSGMKKSA-N 506.643 4.965 30 40 KJEB O=C(/C=C1\NCCc2cc3c(cc21)OCO3)c1ccc2c(c1)C(=O)N(c1cc(Cl)ccc1Cl)C2=O 13606996 JXAOCBXZGLHXGO-JAIQZWGSSA-N 507.329 4.892 30 40 KJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C(O)(c5ccccc5)c5ccccc5)CC4)[C@H]3C[C@@H]12 20113331 PYKVYGKLIKJSNV-PAVKSNICSA-N 500.683 4.812 30 40 KJEB biogenic O=C(N1CCOCC1)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F 68575705 SDCKSDMRHLPCBU-XPUUQOCRSA-N 565.176 4.718 30 40 KJEB Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccncc2)cc1 96787042 ZFEFHUISLNHYQC-MHZLTWQESA-N 508.578 4.834 30 40 KJEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1OCC 101310419 ZFZOBVCKYXOLKV-IUKMQXEJSA-N 606.653 4.989 30 40 KJEB CC(C)CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)c1 102076861 VBWJWLMVAJHLHD-ONQGDUAMSA-N 531.609 4.591 30 40 KJEB CCOc1cc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCCN(C)C)ccc1O 102482548 NFZPEEZJRDTTHQ-CZNAVJSXSA-N 510.631 4.508 30 40 KJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Oc3ccccc3)c2)c(C)c1 102502294 KCBWTDVELAWQQX-DFXXOVSGSA-N 528.605 4.550 30 40 KJEB CCOc1cc(/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 250410670 VEGLLGPJUCJOSL-FTVGGGRPSA-N 568.411 4.656 30 40 KJEB COc1cc(/C=N/OCc2ccccc2C#N)cc(I)c1OCC(=O)Nc1ccccc1 408595258 LQOXKJIPSMLICH-MZJWZYIUSA-N 541.345 4.740 30 40 KJEB CCOc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Br)NC2=O)cc(Br)c1OCC(=O)O 408748568 FGSLKFFPIODFGQ-FRKPEAEDSA-N 601.229 4.874 30 40 KJEB COC(=O)C1=C(C)N(c2ccc(F)cc2)/C(=C/c2ccc(CNS(=O)(=O)c3ccc(Br)cc3)o2)C1=O 408884739 ZIKQUAPAZOFLJW-LPYMAVHISA-N 575.412 4.537 30 40 KJEB O=C(O)COc1c(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409280149 KJSPEQQQPZGSIK-UHFFFAOYSA-N 518.869 4.717 30 40 KJEB O=C(O)COc1ccc(Br)cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409281431 MJDSRQZPJUSCFJ-UHFFFAOYSA-N 518.323 4.918 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1c(C)cc(Br)cc1C 409363497 WHRIHIGCORALSU-UHFFFAOYSA-N 532.439 4.643 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O 1531255945 WQFXTGYSGSZCGB-QPDIMOPTSA-N 582.205 4.516 30 40 KJEB C=CCn1c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21 3212587 LUZNZCRLYSAZKS-UHFFFAOYSA-N 572.559 4.980 30 40 KJEB C=CCOc1c(I)cc(/C=C2\N=C(c3ccc(OC)cc3)OC2=O)cc1OCC 8437765 WIUOSPIJQFVSPA-PDGQHHTCSA-N 505.308 4.608 30 40 KJEB COc1ccc(CCN2C(=O)[C@](NC(=O)c3ccc(C)cc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1OC 8445414 DJEYYUGYNBMWLL-NDEPHWFRSA-N 544.570 4.771 30 40 KJEB CC(C)[C@H](/N=C(\O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)/C(O)=N/C[C@H]1CCCO1 8791642 MKYGYEGRROZEKQ-PCWBSFAKSA-N 500.599 4.754 30 40 KJEB biogenic O=C(/C=C/c1ccc2c(c1)OCO2)C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21 8921215 CRZHNKMOFIUKGX-DIPPXIFJSA-N 520.379 4.627 30 40 KJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@@H]2c2ccc(OC)cc2)nc1C 9557322 OWQSDZZWHNFPID-FQEVSTJZSA-N 504.520 4.776 30 40 KJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(CC)CC)cc1 20291951 BUKGJACWRKFGRU-SANMLTNESA-N 508.615 4.557 30 40 KJEB COc1ccc(OC)c([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)c1 59091459 FTGQZXFKHVAHPK-MHZLTWQESA-N 557.559 4.923 30 40 KJEB CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccccc3C#N)c(OC)c2)SC1=S 100198592 QGRDMDJOQVZTQG-ZDLGFXPLSA-N 536.416 4.972 30 40 KJEB COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)ccc1O 102937647 UOIREMRDAJOAGT-XMMPIXPASA-N 607.622 4.690 30 40 KJEB CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)c1ccccc1)B1OB([C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c2cnccn2)c2ccccc2)OB([C@H](CC(C)C)NC(=O)[C@H](NC(=O)c2cnccn2)c2ccccc2)O1 169747697 YADHAEMWMFHMNJ-VJGXNZCUSA-N 1056.610 4.609 30 40 KJEB C=CCOC(=O)c1cc(I)c(OCc2cccc(Br)c2)c(OC)c1 226326355 OTCVFPLUVPQQOE-UHFFFAOYSA-N 503.130 4.984 30 40 KJEB O=C(Oc1cccc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCCC3)[nH]2)c1)c1ccccc1I 408727554 QKVCRXOUQPDSIQ-RDRPBHBLSA-N 605.440 4.907 30 40 KJEB CCOc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc(I)c1OCC#N 408854297 BVQONGXFLQOQJP-XYOKQWHBSA-N 602.237 4.730 30 40 KJEB CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C/c1ccc(OCC#N)c(I)c1 409037941 UXLNFSHCZPWBMB-UXBLZVDNSA-N 533.194 4.695 30 40 KJEB COc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc(I)c1OS(=O)(=O)c1ccc(C)cc1 409074500 MGJJJLULBDMPDO-UHFFFAOYSA-N 677.513 4.874 30 40 KJEB C=CCN1C(=O)N/C(=C/c2cc(I)c(OCc3ccc(I)cc3)c(OCC)c2)C1=O 409129489 JXXSEPLPDIHURX-WOJGMQOQSA-N 630.220 4.952 30 40 KJEB CCOC(=O)COc1c(OCC)cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409325618 YWFCJXWEVWYVAX-HNNXBMFYSA-N 575.416 4.804 30 40 KJEB C=CCc1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)O 1531303277 KEKFKKKGRZKLLC-QJXMJWHHSA-N 528.403 4.755 30 40 KJEB C/C(=N/Nc1nc(Nc2cccc(Br)c2)nc(N2CCOCC2)n1)c1ccc(Br)cc1 8872751 XGALGOFRSIZEFE-MUXKCCDJSA-N 547.255 4.813 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@H]1c1ccc(CC)cc1 9993456 SRHXBBFOFIZBJY-CAVYSCNFSA-N 517.622 4.972 30 40 KJEB C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 35105158 XYGRYLBGJVEIFA-UHFFFAOYSA-N 508.406 4.613 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@@H]2c2ccccc2OCC)nc1C 102856823 WCMXSCADGLYEJJ-MOBKVPTQSA-N 536.606 4.970 30 40 KJEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/c2ccc(C)cc2S(=O)(=O)N2CCOCC2)cc1 102934917 KZAOLOOLWWORRC-VUTHCHCSSA-N 516.623 4.628 30 40 KJEB N#Cc1c(N2C(=O)C[C@@H](Sc3cccc(NC(=O)/C=C/C(=O)O)c3)C2=O)sc2c1CC[C@@H](c1ccccc1)C2 113560857 XGMANKCLDONPEV-XASRWPKSSA-N 557.653 4.896 30 40 KJEB CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OS(=O)(=O)c2ccc(Br)cc2)[C@H]1OS(=O)(=O)c1ccc(Br)cc1 150378816 RNFGBTHQHMLTGH-QCVMBYIASA-N 720.410 4.545 30 40 KJEB C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(Cl)c(C(=O)OCC)c2)C1=O 408533993 RWDBXYVTIMXVBX-NDENLUEZSA-N 500.960 4.757 30 40 KJEB C#CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1I 408834659 UWPIHKXKLUWSLU-XSZPGNIMSA-N 721.411 4.965 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(-c5cc([N+](=O)[O-])ccc5C)o4)c(=O)n32)cc1 408851165 VSMRNHSIMPXSHY-YNMQQHPQSA-N 585.638 4.840 30 40 KJEB CCOC(=O)c1ccc(COc2c(Br)cc(/C=N\N[C@H](O)COc3ccc([C@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)cc2OC)cc1 408946208 IGGUMYHGXAKCHW-CERVVBPASA-N 755.619 4.734 30 40 KJEB C=CCOc1c(Br)cc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)cc1OCC 409060502 WSLGFMJQJAGPRQ-MOSHPQCFSA-N 561.454 4.569 30 40 KJEB CCOc1cc(C=Nn2c(-c3ccco3)nc3ccccc3c2=O)ccc1OC(=O)c1ccc2c(c1)OCO2 409143259 MIUPGHDFRVELTF-UHFFFAOYSA-N 523.501 4.885 30 40 KJEB CCOC(=O)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409280916 CECGKLSOIOGSOH-CQSZACIVSA-N 545.390 4.577 30 40 KJEB COC(=O)[C@@H](C)Oc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-] 1531180290 UTLWFMJLOSWKHI-KKVYMNCZSA-N 565.808 4.841 30 40 KJEB CCCCOC(=O)c1ccc(N/N=C2/SC3=NC(C)=C(C(=O)OCC)[C@@H](c4ccc(OC)cc4)N3C2=O)cc1 3663583 FBZRNGVDPXBPQY-QLFPLXLJSA-N 550.637 4.901 30 40 KJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1cc(OC)ccc1OC 8837616 DSBDLTOOXRDIEY-CZNAVJSXSA-N 510.631 4.645 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(O)c(OC)c3)c2c1 35164237 LHCWZODEQQFZER-DEOSSOPVSA-N 504.564 4.773 30 40 KJEB COC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1F 100160938 HGUFONWUDPCBMY-DNRSQYFGSA-N 574.580 4.720 30 40 KJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 102528270 QWYGMYQBZZSKME-CZNAVJSXSA-N 506.643 4.527 30 40 KJEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@H]3c3ccc(C(=O)OC)cc3)sc2c1 102553718 NSOLARVRPSXNKF-NPJIAGGLSA-N 572.595 4.879 30 40 KJEB C=CCSc1nnc(NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)s1 224025144 SGNNGTQOLBIUAO-UHFFFAOYSA-N 518.730 4.689 30 40 KJEB CCOc1cc(/C=C2\SC(=Nc3ccc(OC)cc3)NC2=O)cc(I)c1OC(C)=O 408766839 SRWCWWXJWMHUNY-WQRHYEAKSA-N 538.363 4.515 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(C#N)cc4)cc3)c(=O)n2[C@@H]1c1ccccc1Cl 408835560 NVHDCPSBOAFQGX-PRLWALMFSA-N 570.070 4.902 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)cc(Br)c1OC(C)C 408955206 QBDYCQPCIPTNNY-PJTJEKGNSA-N 684.382 4.519 30 40 KJEB C=CCOc1ccc([C@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)cc1OC 408983734 HJZJOGOZRALFLO-YXCSQOMQSA-N 500.555 4.935 30 40 KJEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@@H]1c1ccccc1OC 409099496 NTRARHVFBSXGDK-ASUJOLEISA-N 592.721 4.563 30 40 KJEB COC(=O)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O 409324642 VHDLPLFKLPOJOM-OAHLLOKOSA-N 557.401 4.937 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccc(OCC(N)=O)cc2)c1C 1531268870 KITHQOINLGUHJY-FJEPWZHXSA-N 550.457 4.655 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 1531269307 XAEDAUUTONNTIP-ZXMFKWPASA-N 545.390 4.793 30 40 KJEB CC1(C)CC(=O)C2=C(C1)N(C1CCCCC1)C(=O)[C@@]2(NS(=O)(=O)c1ccc(Cl)cc1)C(F)(F)F 2264304 GUPYPJJFNCPJPI-JOCHJYFZSA-N 518.985 4.738 30 40 KJEB COc1ccc(OCc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@H]4c2ccc(OC)c(OC)c2)cc1 2427246 NXMJOVBIEDVKEB-RUZDIDTESA-N 542.592 4.897 30 40 KJEB C/C(=N\Nc1nc(Nc2cccc(Br)c2)nc(N2CCOCC2)n1)c1ccc(Cl)cc1 8872727 DKIKZKHWOFJEQL-CCVNUDIWSA-N 502.804 4.704 30 40 KJEB Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1/C=N/c1cccc(S(=O)(=O)N2CCOCC2)c1 12562992 FBSGKNZRAYQARX-MZJWZYIUSA-N 512.941 4.624 30 40 KJEB CCOc1cc([C@@H]2C(C(=O)c3ccc(OCC)c(Cl)c3)=C(O)C(=O)N2CCN(CC)CC)ccc1O 16733695 JXJJYZHWVGORMY-XMMPIXPASA-N 517.022 4.763 30 40 KJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1OC 35147197 FNBNDJQOHCKYIX-VWLOTQADSA-N 502.523 4.741 30 40 KJEB Cc1cc2c(C(C)C)c(O)c(O)c(/C=N/C34CN5CN(CN(C5)C3)C4)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(/C=N/C34CN5CN(CN(C5)C3)C4)c2c1O 85867952 CKEMGYSXMALKSB-OWTCMOBPSA-N 790.966 4.711 30 40 KJEB biogenic CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(Br)cn3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 97951583 FUYABROMPMVSJG-NRFANRHFSA-N 524.327 4.934 30 40 KJEB COc1ccc(OC)c(NC(=O)C[C@@H]2S/C(=N\c3cccc(S(=O)(=O)N(C)C)c3)N([C@H](C)CCC(C)C)C2=O)c1 97981973 DBZQEMUPSJVFCJ-XWIYURHKSA-N 590.768 4.739 30 40 KJEB C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C(F)(F)F)ccc3OC)C2=O)cc1OC 100228621 WIDRINRFFXKEKA-JAIQZWGSSA-N 522.501 4.962 30 40 KJEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccc(Br)cc2)cc(OC)c1OC 102052651 JBFVDUUAWJWZTN-RBZFPXEDSA-N 526.387 4.862 30 40 KJEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Br)c2)cc1F 102622161 ZICOVIWEXYXXGL-MOBKVPTQSA-N 519.411 4.749 30 40 KJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(CC)CC)cc1OCC 102880464 OYXBLHMWHMMCQC-FGEDTZIGSA-N 536.669 4.961 30 40 KJEB CO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1 150385252 DBQSZZQIHPBVJB-ODDQUXJKSA-N 710.779 4.605 30 40 KJEB O=C1NC(=Nc2cccc(Cl)c2)S/C1=C/c1cccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 408748569 FHPPBKPRYCKXLZ-UDWIEESQSA-N 515.956 4.908 30 40 KJEB 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(OCC)c1 408949984 LVUQEZZDNJICCZ-OCAWQVEHSA-N 697.141 4.536 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2ccc(C(C)(C)C)cc2)c1C 408951221 MWRUDOLTTKEOOD-LAUQZSHOSA-N 617.747 4.912 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4sc5c(c4C#N)CCCC5)c3C)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 408994641 IIAYWSPDPUDNMX-XIHDXPBISA-N 626.760 4.747 30 40 KJEB CC(C)/N=C1\S/C(=C\c2cc(Br)cc(I)c2O)C(=O)N1C(C)C 409209927 JUKNWRADAMMALL-WKOWUCLCSA-N 509.207 4.848 30 40 KJEB CCOC(=O)COc1c(I)cc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)cc1OCC 409334543 GSIFFOIQPJQVKV-OFXRGRJRSA-N 558.419 4.506 30 40 KJEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)c(OCc2ccc(Br)cc2)c([N+](=O)[O-])c1 409352492 WEOWXBWZBOTKNB-UHFFFAOYSA-N 529.734 4.887 30 40 KJEB CCOc1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1O[C@@H](C)C(=O)O 1531238394 MUDYDHWWQVSTQX-ZXMFKWPASA-N 516.392 4.805 30 40 KJEB O=C(O)COc1c(Br)cc(I)cc1/C=C1/S/C(=N/c2ccc(F)cc2)NC1=O 8395865 NCMDJLZAMLNHTN-MKMNVTDBSA-N 577.169 4.548 30 40 KJEB CCOc1cc(Br)c(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OCC 101311212 QIZATGYQOUUTCH-LPCYUVBSSA-N 587.945 4.744 30 40 KJEB N#Cc1ccc(-c2ccc(OC[C@@H](O)CN3CCN(C[C@@H](O)COc4ccc(-c5ccc(C#N)cc5)cc4)CC3)cc2)cc1 101859405 DMTBYJRWDMMIIQ-AQOUDTPCSA-N 588.708 4.561 30 40 KJEB O=C(C1=C[C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 103540444 PDKSISDXLDTXHJ-ASDGIDEWSA-N 553.958 4.626 30 40 KJEB C#CCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc1I 150443871 TWMJLJGLHNDNKA-BOPFTXTBSA-N 644.228 4.583 30 40 KJEB CO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 150663626 JKWZSXRZVBWPNR-KNXMQKIASA-N 710.779 4.605 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1 408695367 SNUMDBGRNBFDAS-HZHRSRAPSA-N 519.554 4.705 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(C#N)cc4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1 408818479 YCYVKNNCFRVBST-OBDCIHEFSA-N 597.668 4.787 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCc2ccc(C)cc2)c(OC)c1 408954848 PMOFRKXOLKPCLX-MCZUBNKPSA-N 697.583 4.866 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OCc3ccc(C#N)cc3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409032987 KNUWVPMHMPLECN-PNUVFATHSA-N 746.636 4.962 30 40 KJEB COC(=O)COc1ccc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409290434 SURQEOGDIHTLRJ-UHFFFAOYSA-N 544.564 4.846 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1OC 409315229 UUQNSGWNZGCSKF-HOTGVXAUSA-N 530.419 4.894 30 40 KJEB C#CCOc1c(OCC)cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409328102 ZCHLWWBIEAVKCO-OAHLLOKOSA-N 527.375 4.874 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1[C@@H](C)NC(=O)c1ccccc1C 409364259 WUXDHFLSGQHVMY-OAHLLOKOSA-N 514.995 4.556 30 40 KJEB COc1cc(/C=N\OCC(=O)Nc2ccccc2)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 409377280 HLCXQHXSCCPPFU-MXAYSNPKSA-N 561.332 4.776 30 40 KJEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Br)c1OCC(=O)Nc1ccc(C)cc1 409404476 CYNCCUULKLMBNS-LATRNWQMSA-N 617.294 4.687 30 40 KJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCc1ccccc1F 409404848 MQASGPHZVRNRLU-NONVMONDSA-N 513.363 4.707 30 40 KJEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cccc([N+](=O)[O-])c1Oc1ccc([N+](=O)[O-])cn1 1531384858 NRZFHWDFEBECIA-RWPZCVJISA-N 508.450 4.949 30 40 KJEB COc1cc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(Cc3ccc(F)cc3)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC 3626895 YRCXVFICYASEBX-MHZLTWQESA-N 564.532 4.568 30 40 KJEB O=S(=O)(Nc1nccs1)c1ccc(/N=C(\O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)cc1 8576302 GZEIWTSKVMMAAJ-UHFFFAOYSA-N 532.600 4.520 30 40 KJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1cccc(Br)c1 8922420 FTTWFECPTHCYJC-MOBKVPTQSA-N 501.421 4.530 30 40 KJEB COC(=O)COc1ccccc1/C=C1/S/C(=N/c2ccccc2)N(Cc2ccc(C(=O)O)cc2)C1=O 15013037 XZBZNQIVOCPDSS-CIQQQPKZSA-N 502.548 4.741 30 40 KJEB COc1ccc(/C(=N/CCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)C2C(=O)N(C)C(=O)N(C)C2=O)cc1 101381420 DDMWFGQVBVIJMN-IYOYZZHUSA-N 552.631 4.762 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@@H]2c2ccc(OCC)cc2)nc1C 102882063 KBTLOTPNNFSUNS-MRJHHRETSA-N 506.580 4.962 30 40 KJEB CCOC(=O)COc1cc(Br)c(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OCC 103848575 FHVBYQABEZHIHY-VXLYETTFSA-N 523.380 4.820 30 40 KJEB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@H]3[C@@H]3C=C(C(=O)c4ccccc4)C=CN32)cc1Br 253487951 UJDJOVUPBPBPNA-HDLKCZAISA-N 601.428 4.975 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCc3ccc(C#N)cc3)c(=O)n2[C@@H]1c1ccc(C)cc1 408829921 XSSTWVRFNJMDFR-USDTVRPUSA-N 579.678 4.566 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)cc1OC 408939756 BOPIQWACKVRHLD-ZSJKCPIUSA-N 613.530 4.531 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCc4ccc(C#N)cc4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409032776 DGUJQNVHCGBREC-MLCIDIQUSA-N 823.662 4.813 30 40 KJEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1I 409223387 ZICLHEKPOOYLFW-RQZCQDPDSA-N 662.218 4.722 30 40 KJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc([N+](=O)[O-])ccc3OCC(=O)OC(C)C)cc12 409282340 PRCFSRHANBKMLY-UHFFFAOYSA-N 556.531 4.939 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(I)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409350934 UWJRATIWWNCZFL-CQSZACIVSA-N 581.867 4.944 30 40 KJEB Cc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(C)n1-c1ccc(OCC(=O)Nc2ccccc2F)cc1 409352330 VIMLJYWLXPYKIT-UHFFFAOYSA-N 525.540 4.548 30 40 KJEB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)c1OCc1ccccc1C#N 409400498 RYVGZOLBDJYJMO-NHDPSOOVSA-N 535.940 4.662 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OC(C)C)cc1 1531234476 ZBUGFVUYGHIFSU-NLOAGFHQSA-N 500.393 4.885 30 40 KJEB CCOC(=O)[C@@H](C)Oc1cc(N(C)C)ccc1/C=N/n1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 1531333452 RHHVAEPUZGWHPO-JBUWZOIISA-N 543.462 4.951 30 40 KJEB COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3cc(Br)c(OCC#N)c(OC)c3)n2)cc1 4044961 MJVRQACQIJWTCI-IPPBACCNSA-N 579.415 4.948 30 40 KJEB CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)c1 9464980 NNCXLKFSAJQMJM-SANMLTNESA-N 500.551 4.810 30 40 KJEB COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C(/C)c2ccccc2OC(F)F)cc1 34846558 KZRJIBNRODGBMK-QFEZKATASA-N 506.487 4.842 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 35251651 QLMDFQOXVSPTTK-DEOSSOPVSA-N 507.660 4.947 30 40 KJEB CCOc1cc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)ccc1O 102525971 YDGIBFIRDKZEGB-ZORLYMSLSA-N 586.685 4.822 30 40 KJEB CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1OCC 102655795 AFZZLUJKUDGPFR-DFXXOVSGSA-N 561.635 4.744 30 40 KJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccc(O)c3)cc2)c1 102725553 AOHPHOXNWFPHHL-DFXXOVSGSA-N 523.589 4.988 30 40 KJEB CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(Br)cc(OC)c3OCC#N)c(=O)n2[C@@H]1c1ccc(Cl)cc1 163658834 APDUZQIZLRXQNS-ZMUHTPIZSA-N 656.864 4.668 30 40 KJEB CCOC(=O)COc1c(Br)cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1I 408795547 LZIGSFKKDWXOJN-JBNCTIPCSA-N 645.269 4.928 30 40 KJEB CCOC(=O)COc1c(I)cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1I 408961806 FFFXMPJEGKDJGU-LICLKQGHSA-N 664.259 4.738 30 40 KJEB C#CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1)C(C(=O)OCC)=C(c1ccccc1)N=2 408990410 VRDBEKFIFLMHAR-LMKKRCETSA-N 555.055 4.601 30 40 KJEB CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(=O)O 409286514 YUDSVSYXPBXTNS-UHFFFAOYSA-N 581.261 4.963 30 40 KJEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(I)c1OCC#N 409295730 OZQKBKYZQVTALG-UHFFFAOYSA-N 542.377 4.842 30 40 KJEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)c1O[C@H](C)C(=O)O 409403552 MQWILIUVYBQQNY-MRXNPFEDSA-N 536.382 4.959 30 40 KJEB COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@@H](c2cc(OC)c4c(c2)OCCO4)CC(=O)O3)C1=O 524730984 FUXUDUDMPQBWRC-OMMIQNFISA-N 546.528 4.549 30 40 KJEB biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1sccc1C 8416385 GFGCRTCHBOHLIZ-WNOPAQSVSA-N 509.624 4.779 30 40 KJEB COc1cc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCCC(C)C 38140411 XKZMXTIBZOSNSQ-NDEPHWFRSA-N 548.636 4.777 30 40 KJEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(O)c(OC)c3)sc2c1 97969758 FQZGWZYLOAHKIS-VWLOTQADSA-N 560.584 4.963 30 40 KJEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(CC)CC)cc1OC 98046563 JWGXLWVAKSGOCF-HHHXNRCGSA-N 538.641 4.565 30 40 KJEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl 101316078 AMXWQOKMCOAXLK-XWFMMPOZSA-N 534.284 4.600 30 40 KJEB O=C(O)COc1c(Br)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1Br 103847396 QYZCOMUDVSNBNK-VGOFMYFVSA-N 530.169 4.706 30 40 KJEB COc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(Br)c1OCc1ccccc1C#N 103852102 LGBLCMSRFSAXNT-VCHYOVAHSA-N 566.408 4.879 30 40 KJEB C=CCSc1nnc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)s1 223128988 FHMPRJMCKHPPGR-UHFFFAOYSA-N 528.603 4.977 30 40 KJEB 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)c(C)c1 245228639 ALXRYZSTWVMTRR-MJMTZAMNSA-N 600.807 4.579 30 40 KJEB CCOC(=O)[C@H](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@H](O)c1ccccc1 253499225 ZFMANMRQOQBFKO-AUICJKSKSA-N 579.734 4.992 30 40 KJEB biogenic C#CCN1C(=O)S/C(=C/c2cc(I)c(OCc3ccc(C)cc3)c(OC)c2)C1=O 408917061 LSUSCJSBHMINHW-XDHOZWIPSA-N 519.360 4.857 30 40 KJEB CCCCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(CC)C2=O)cc1OC 409169106 ORQCYQXFAVIWLT-VXQSOKKJSA-N 523.655 4.970 30 40 KJEB 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]1c1cc2ccc(OC)cc2nc1O 604405035 UQEKLSYKAWIKQR-UWXJLUHUSA-N 621.042 4.631 30 40 KJEB biogenic C=CCc1cc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc(OCC)c1O[C@@H](C)C(=O)O 1531268824 DMLPXTHVZYIFAF-SSVJFZKPSA-N 542.430 4.973 30 40 KJEB Cc1ccc(Nc2nc(N/N=C/c3ccc(Br)cc3)nc(N3CCOCC3)n2)c(Br)c1 6195193 CRQWUMCHXQJTPI-ZMOGYAJESA-N 547.255 4.731 30 40 KJEB CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(CC)CC)c1 20288939 PHCOUKBOSQTAKK-SANMLTNESA-N 508.615 4.557 30 40 KJEB CCOC(=O)[C@@H]1C(=O)C2=C([C@H](C(=O)OCC)[C@@H]1c1ccccc1)[C@H]1C(C)=NN(c3ccccc3)[C@@H]1N[C@@H]2c1ccc(O)cc1 59662872 TYFGCUCVYPVXBR-YLRSQZEOSA-N 593.680 4.897 30 40 KJEB 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(=O)CC)C[C@@]21C 72130417 MWHBGLRGUXAGHT-DGBYXFBUSA-N 560.659 4.778 30 40 KJEB in-vitro CC1(C)C[C@](CCNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)(c2ccccc2)CCO1 79221096 YOWPTSSNYPDMHV-XZNGPUKWSA-N 675.863 4.922 30 40 KJEB biogenic COc1ccc([C@@H]2C/C(=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](C(C)C)C(C#N)(C#N)C2(C#N)C#N)cc1 100099517 KNBWBVWRLKORGX-HYZJTSFISA-N 526.513 4.806 30 40 KJEB COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(OC)cc3)CC(=O)N2Cc2ccc(OC)c(OC)c2)cc1 100952381 XWPXIZKBHVNFTB-OJEZVBBGSA-N 535.622 4.882 30 40 KJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 102544123 XJDCUOAOBXDZRH-ZHHPLPSFSA-N 524.415 4.946 30 40 KJEB C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 108042858 LAFUCWBMSVJJRK-FQEVSTJZSA-N 507.660 4.549 30 40 KJEB Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/NCCN1CCN(C)CC1)C(=O)C(O)=C3C(C)C)/C(=C/NCCN1CCN(C)CC1)C(=O)C(O)=C2C(C)C 150341478 RYUFLNSFTYLMHS-PUHRYQSPSA-N 769.000 4.753 30 40 KJEB biogenic,in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccccc4C#N)c3)c(=O)n2[C@H]1c1ccccc1Cl 408824583 IFUWUYVTPAAZNG-FUFNRSNVSA-N 570.070 4.902 30 40 KJEB C=CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC 408826262 LBUGOIUQIACFON-ZMIGGIFCSA-N 553.080 4.724 30 40 KJEB C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 409071227 ISEFOOHWXBEHGE-PCXKXAPESA-N 512.540 4.509 30 40 KJEB FC(F)(F)c1ccccc1-c1ccc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)o1 409194444 BZAPIHIUZVIGEM-MUFRIFMGSA-N 509.492 4.599 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)Nc1ccc(F)cc1 409276928 YCNRGACNJMPUDO-UHFFFAOYSA-N 509.335 4.506 30 40 KJEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC#N 409313835 POUPIKHCTONCJR-UHFFFAOYSA-N 540.374 4.908 30 40 KJEB CCOc1cc(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 409404451 CUPPUPNYWAXWLV-GNTOHDJUSA-N 606.227 4.847 30 40 KJEB COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3coc5ccc(OC)cc5c3=O)CC(=O)O4)C2=O)c(OC)c1 524732022 UCCOKWQYTRMQNS-OSINVEKQSA-N 526.497 4.876 30 40 KJEB biogenic COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N[C@@H](CCSC)c3nc(C4CC4)no3)C[C@H]1C)C2=O 604405343 RFUAXHBCMFKCME-ZIBDJOFNSA-N 534.034 4.508 30 40 KJEB biogenic CCOc1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OC 1531326762 QFKDAWXYXGJIJP-ZGUVFNMESA-N 503.353 4.870 30 40 KJEB O=C(Oc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-])c1ccc2c(c1)OCO2 1531387196 QSKAWTXNKGNHBU-OKCVXOCRSA-N 534.484 4.802 30 40 KJEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(CO/N=C/c5ccccc5)nc4c32)cc1 2423949 DIRVCOVCTMYXIH-ULFANGQISA-N 509.566 4.851 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1sccc1C 4641177 GFGCRTCHBOHLIZ-NGYIFUPDSA-N 509.624 4.779 30 40 KJEB COc1ccc(C(=O)/C=C/C(=O)N(Cc2ccccc2OC)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)c(O)c1 8685433 CFOQKHUSIQUQIT-BKYDLOHYSA-N 557.647 4.762 30 40 KJEB CC1(C)CC(=O)C2=C(C1)N(C[C@H]1CCCO1)C(=O)[C@@]2(NC(=O)c1ccc(Cl)cc1Cl)C(F)(F)F 12402179 KOLYEJCFQKMHGH-MCMMXHMISA-N 519.347 4.689 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nc2scc(-c3ccccc3)c2c1=O 14361090 PPMFHVLIESGKMN-UHFFFAOYSA-N 518.664 4.878 30 40 KJEB N#CCOc1ccc(Br)cc1/C=C1/C(=O)N(c2ccc(Br)cc2)C(=O)N=C1O 59198286 NCXRNPAJSBASKK-XNTDXEJSSA-N 505.122 4.621 30 40 KJEB N=C1N=C(c2ccccc2)/C(=N/Nc2cccc(S(=O)(=O)Nc3ccc(I)cc3)c2)S1 96021864 CELKOWRLKCPJRD-AHERCDRXSA-N 561.430 4.988 30 40 KJEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 101313917 GSEUMTJMZDFFJN-AYWGPLOBSA-N 532.574 4.616 30 40 KJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccnc3)cc2)c1 102706245 WOUYSXRRCLONES-UUALVTFQSA-N 508.578 4.678 30 40 KJEB CN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(Sc3nc4ccccc4s3)c([N+](=O)[O-])c2)CC1 103764106 OWEONXPHPMWSFR-WGOQTCKBSA-N 613.703 4.646 30 40 KJEB C#CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)c(OC)c(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc(Br)cc1OC 408814718 GKBLXNTUDNCHCP-PKYOQBLNSA-N 704.599 4.683 30 40 KJEB C=CCOc1c(I)cc(I)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OCC)cc1)C(C(=O)OCC)=C(C)N=2 408821386 GXJJNCYDEZWHRS-YMSBRDKKSA-N 756.400 4.971 30 40 KJEB C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OCC(=O)O 409065908 JKMWFPLMRNEJFD-UHFFFAOYSA-N 551.636 4.657 30 40 KJEB O=C(O)CCN1C2=C(C(=O)CCC2)C(c2cc(Br)c(OCC(=O)O)c(Br)c2)C2=C1CCCC2=O 409074663 UKVOGYRIRZDWTP-UHFFFAOYSA-N 597.256 4.563 30 40 KJEB CCOc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc(I)c1OC 409142277 XOUAPWMUGUTOAW-YBEGLDIGSA-N 542.782 4.752 30 40 KJEB C=CCc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(=O)N1CCOCC1 409288988 KDETVTDKKGKNKX-UHFFFAOYSA-N 597.510 4.529 30 40 KJEB COC(=O)[C@H](C)Oc1c(Br)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409301768 CCKLSXSDLAFVEY-HNNXBMFYSA-N 557.401 4.937 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)C(=O)O)c(OCC)c1 1531303174 FDLHRWNZQBNDNM-NXYZXBHKSA-N 516.392 4.634 30 40 KJEB Oc1c(Br)cc(Br)cc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 8427182 XFDXQSAOVIQVNL-YDZHTSKRSA-N 539.276 4.529 30 40 KJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@H]1c1ccc(Br)cc1 9008271 PTUNWNRMMMMGFH-COUQNMRISA-N 525.447 4.559 30 40 KJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(C(=O)OC)cc1 9461221 RXVLJRPDIHUBEG-AREMUKBSSA-N 515.562 4.585 30 40 KJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(OCc2ccccc2)c1 9463532 BTVMSJWSJICNQL-HHHXNRCGSA-N 515.562 4.652 30 40 KJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2O)[C@@H]1c1ccc(C)cc1 20309071 FMEUWCJSOPYZKU-QFIPXVFZSA-N 501.421 4.773 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C 53308074 IFKLBHRGKMNMEW-HXUWFJFHSA-N 537.550 4.636 30 40 KJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 59091392 OLLFTQQOVXUYHI-SANMLTNESA-N 527.533 4.914 30 40 KJEB Cc1cc(C)c(NC(=O)C[C@H]2S/C(=N/c3ccc(I)cc3)N(C)C2=O)c(C)c1 101650141 MWSNUQOYYOWCCM-IJCFDHGGSA-N 507.397 4.807 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc(OC)cc2)nc1C 102891615 XRVNVMZUQVLCPW-CTVAMRBASA-N 534.590 4.587 30 40 KJEB COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2Cc2cccnc2)c1 102893759 URVNHIFLSHCPNK-CZNAVJSXSA-N 502.567 4.756 30 40 KJEB CCOc1cc(/C=C2\S/C(=N/C)N(C)C2=O)cc(I)c1OCc1ccccc1F 103846019 ZWPSDBXRCDXRQI-USFSGSQCSA-N 526.371 4.940 30 40 KJEB CCOc1c(I)cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc1OC 110729177 ACDSVIAVJFRPIR-HLNFITAXSA-N 538.363 4.631 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC 163973149 CKMBFSHCSZVQBQ-XDYZZPCYSA-N 639.730 4.665 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC 408812265 OFBWFVAXSQVUPH-DLBLZJNESA-N 571.482 4.516 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OCc2cccc3ccccc23)c1 408938500 ANSPHGSDNQWLKZ-DWVWSVQKSA-N 624.694 4.939 30 40 KJEB COc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)c(I)o3)S2)cc1 408950488 FNBKUEGXQLIRFL-GHXNOFRVSA-N 505.131 4.547 30 40 KJEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(Br)c(OCC(=O)OC)c(OC)c2)C1=O 409000537 YPPQMDBHDGDHEF-PDGQHHTCSA-N 548.411 4.553 30 40 KJEB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(I)c(OCc4ccccc4C#N)c(OC)c3)c2=O)=N1 409035518 SWDLAPLUDVPPIB-FUFNRSNVSA-N 691.547 4.862 30 40 KJEB COc1cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc(I)c1OCC#N 409036736 LWWISKNABSYIFA-BJMVGYQFSA-N 563.220 4.704 30 40 KJEB CCCCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1OCC 409152321 IVVMGVDWSUFJHS-VXQSOKKJSA-N 523.655 4.970 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OCC)c3)C2=O)cc1OC 409176007 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CC(C)CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)c1 97952940 BTKASXWXXZBCMY-MNNSJKJDSA-N 548.680 4.736 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C 97956822 NLFVVPLGYHJJIB-OAQYLSRUSA-N 549.561 4.802 30 40 KJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(Br)cc2)cc1 102503126 SSECTRJYZHUEPD-MOBKVPTQSA-N 501.421 4.611 30 40 KJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1OCC 102856403 IFJKTDQKEVPTCN-SBXHHDGASA-N 501.023 4.901 30 40 KJEB 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(=O)O)[C@@H]5CCOC(C)(C)C5)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 150344365 KQOPKFIJUXNNOY-SOZRYRDQSA-N 667.888 4.992 30 40 KJEB C=CCn1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)c2ccccc21 408824191 GFQJMERAUIVQFR-LWUPDDLQSA-N 518.038 4.592 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(C#N)cc4)c(OC)c3)c(=O)n2[C@H]1c1ccccc1Cl 408836052 POIWOHZNPJYGRP-VPHSIRQSSA-N 600.096 4.911 30 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CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@@H](C)C(=O)O)c([N+](=O)[O-])c1 409321052 GLFACFZSYZNWBP-NEPJUHHUSA-N 551.781 4.968 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCn2ccc3c(cnc4nc(C)nn43)c2=O)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547139693 XZKXLRZFDXKQNG-IWZMQSCNSA-N 759.241 4.865 30 40 KJEB biogenic COc1cc([C@H](CC(=O)N[C@H](CCS(C)(=O)=O)c2nc(-c3ccccn3)no2)C2=C(O)C[C@H](C)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2=O)ccc1O 1547211119 OCGHBBMCQNILOG-GUQKJYQBSA-N 797.239 4.717 30 40 KJEB Cc1ccc(Nc2nc(N/N=C/c3cc(Br)c(O)c(Br)c3O)nc(N3CCOCC3)n2)c(Br)c1 8386416 MJPPSSMPCDHQOQ-KIBLKLHPSA-N 658.149 4.905 30 40 KJEB COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3ccc(OC)cc3)S2)cc1 8952014 RBXGYEZJKQEOEM-GDHFJQHYSA-N 503.580 4.642 30 40 KJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2cccnc2)cc1 9436567 WKLPZHLXWIXGSP-FQEVSTJZSA-N 507.568 4.595 30 40 KJEB CCCc1ccc(C(=O)/C(C#N)=c2\s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2-c2cc(C)ccc2C)cc1 34687331 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OYASSQBBPLTDKL-UHFFFAOYSA-N 618.815 4.659 30 40 KJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cc(OC)c(OC)cc1Br 9968649 RQRSEQSVLVMJDF-MPEVJZSWSA-N 501.377 4.697 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccc([N+](=O)[O-])c4)[C@@H]3c3cccc(O)c3)c2c1 35165275 WCKQXSVYBVFABA-VWLOTQADSA-N 513.506 4.611 30 40 KJEB C=CCc1cc(/C=C2/C(=O)N(c3cc(OCC)ccc3OCC)C(=O)N=C2O)cc(OC)c1OCC#N 59105224 OFSIMDUTNAYYHJ-XSFVSMFZSA-N 505.527 4.630 30 40 KJEB COC(=O)[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)c1ccccc1 70698209 IXSDSZNQCWGEKV-ZQKKQCRHSA-N 635.754 4.743 30 40 KJEB biogenic CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(Cl)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 103789034 XWQPJHNOLDAWAQ-JKALPCAWSA-N 612.413 4.558 30 40 KJEB CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(Cl)c1OCc1ccccc1C#N 103850280 UTKWAMGZGQUYGM-SRZZPIQSSA-N 519.916 4.995 30 40 KJEB 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(I)c1 408947996 KAQXXBXPRUJOIL-VMDHKMKVSA-N 871.423 4.904 30 40 KJEB 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(OCC)c1 408948012 KBITVIZUOZDWIS-CERVVBPASA-N 678.142 4.710 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCc4ccccc4C#N)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409032161 KYYCWUJIIRGNAS-XXNQQEORSA-N 791.633 4.870 30 40 KJEB 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 409032574 CMLNASXNESJKGQ-ZDZYTSRMSA-N 661.560 4.620 30 40 KJEB C=CCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C1=O 409065058 GXLLKAFTAHBXDI-XDHOZWIPSA-N 564.401 4.848 30 40 KJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)c(Cl)c3)C2=O)cc1OCC 409275444 UTJTWRXUVMVCSI-CIAFOILYSA-N 502.976 4.987 30 40 KJEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC(=O)N1CCOCC1 409402900 GQQOZVKTJZSJGC-UHFFFAOYSA-N 625.907 4.998 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OC)cc1Br 1531244960 DQVGZHCYXDJZEX-FOKLQQMPSA-N 509.198 4.773 30 40 KJEB CCOC(=O)[C@H](C)Oc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1I 1531384118 VHTIYQDSCHUJOC-SSGLAOATSA-N 567.383 4.881 30 40 KJEB CC(C)(C)[C@H](NC1=NC(=S)N(CC#N)C12CCCCC2)[C@@H](Oc1ccc(Cl)cc1)n1cncn1 1030840 GCRWITVFDLJINC-WOJBJXKFSA-N 500.072 4.739 30 40 KJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccc(C(C)C)cc1 6079883 YGSRBVPJUITJHE-SANMLTNESA-N 540.682 4.599 30 40 KJEB C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(OC(=O)c2ccc(OC)cc2)cc1 26964011 OTIQGNMEURJLPA-UHFFFAOYSA-N 503.551 4.608 30 40 KJEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 33863210 YVYMWGVFJNMZPZ-CCMJGWDWSA-N 512.455 4.903 30 40 KJEB COc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)c(OC)c1 59091370 BMNQJIOJSFIETB-MHZLTWQESA-N 557.559 4.923 30 40 KJEB CCOC(=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 70700226 BZFPOLTTZCWCHL-NTFJREMNSA-N 564.723 4.845 30 40 KJEB N#CCOc1ccccc1C(=O)[C@H]1[C@@H](C(=O)c2ccncc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=CN21 103532328 ZAZCTYJSEIKFAA-HQMQMYHNSA-N 552.590 4.966 30 40 KJEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C2=C(N=3)c3ccccc3CC2)cc1OC 104657253 FQEQSHLEAUWBDV-RAWKODRKSA-N 536.653 4.901 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C 109125350 GFOAZTGHWDVCRX-HSZRJFAPSA-N 538.630 4.547 30 40 KJEB CCOc1cc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3C)N(C)C2=O)cc(I)c1OC 408935721 NKBIZAYSSIRAQW-WRLHCUQGSA-N 552.390 4.939 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Cl)cc(Cl)c1OCc1ccc(C#N)cc1 408951259 MXXYKSMHXNWEHG-XUCRKACVSA-N 668.534 4.965 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(Cl)c(OCC#N)c(OC)c4)c(=O)n32)cc1 408951544 USGIRIHKSCOKJF-OXWVMCNISA-N 615.111 4.837 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)cc(OC)c1OCc1ccccc1F 408956614 ROORESZCYWEQOH-KAXZEMDMSA-N 701.546 4.696 30 40 KJEB C=CCNC(=S)N/N=C/c1cc(Br)c(OCCOCCOc2ccc(C)cc2)c(OCC)c1 408970267 DXLBVUKJESUBCK-WPWMEQJKSA-N 536.492 4.615 30 40 KJEB C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccccc3C#N)c(Br)c2)C1=O 409139659 CPJZDLOQKOMCBB-VCHYOVAHSA-N 517.177 4.741 30 40 KJEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 409286140 XYKHPAXKNQEPSB-UHFFFAOYSA-N 524.331 4.844 30 40 KJEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)OC 409314452 RISOFVRSDOVFLC-UHFFFAOYSA-N 587.427 4.948 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OCC)c(Cl)c1 1531236089 NXIWUTABFUDTSE-BRJLIKDPSA-N 506.784 4.589 30 40 KJEB C=CCOc1c(OC)cc(/C=N/n2c(CCCC)nc3ccc(Br)cc3c2=O)cc1OC 1531351095 KNMYHVGKMNGBIC-CVKSISIWSA-N 500.393 4.966 30 40 KJEB N#Cc1c(N)nc(S[C@H]2CC(=O)N(c3ccc(-c4nc5ccccc5o4)cc3)C2=O)c(C#N)c1C1CC1 13577323 QHKRSLXCSLRDGI-NRFANRHFSA-N 506.547 4.517 30 40 KJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1cccc(Br)c1 20149753 KENDLYTUFFSAJS-JOCHJYFZSA-N 501.421 4.768 30 40 KJEB COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C(/C)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 97980718 KPZAAOCSVFXFHF-QRVIBDJDSA-N 519.923 4.802 30 40 KJEB CN(C)S(=O)(=O)c1cccc(/N=C2/S[C@H](CC(=O)Nc3ccccc3)C(=O)N2CCC2=CCCCC2)c1 97981964 NNRDGXQEJWCZDU-VDZPOYGUSA-N 540.711 4.788 30 40 KJEB Cc1cccc(/N=c2\scc(-c3ccc(S(=O)(=O)OCC(F)(F)C(F)F)cc3)n2N2CCN(C)CC2)c1C 100142221 GRPUUNKGIHUINA-KRUMMXJUSA-N 572.650 4.555 30 40 KJEB CCOc1ccc(CCN/C=C2/C(=O)c3sccc3N(Cc3ccc(F)cc3)S2(=O)=O)cc1OCC 102131369 NGQJDCGMJICJOY-JLPGSUDCSA-N 530.643 4.891 30 40 KJEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1 102890174 VVRCXHGSQRVOMC-PNHZJWGWSA-N 548.617 4.977 30 40 KJEB C=CCSc1nnc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)s1 225845121 MTUXQMHEXWJJIP-UHFFFAOYSA-N 515.469 4.957 30 40 KJEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl 250583198 CVSWIWXXQUDAHX-XSQWVFLWSA-N 584.547 4.731 30 40 KJEB COc1ccccc1N=C1NC(=O)/C(=C/c2cc(Br)c(O)c(Br)c2O)S1 408720612 AEZJFTAMNZDHIO-GHXNOFRVSA-N 500.168 4.523 30 40 KJEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1Br 408986196 OMQJHQZNRKUCIV-OINPTKSXSA-N 659.558 4.727 30 40 KJEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 409134928 OXFWPBWASMZQFV-UHFFFAOYSA-N 518.422 4.743 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1ccc2c(c1)OCO2 409307049 RQZVPIPFOVJALB-UHFFFAOYSA-N 551.353 4.820 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)OC(C)C 409316033 KKHVXMUPDUCMRM-HNNXBMFYSA-N 545.390 4.793 30 40 KJEB C#CCOc1c(I)cc(/C=C2\SC(=S)N(C3CCCCC3)C2=O)cc1OC 409339741 XNUVYQLIZXSZOB-ATVHPVEESA-N 513.422 4.846 30 40 KJEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCc1ccc(F)cc1 409342814 CEKGOKWIBOGVNG-UHFFFAOYSA-N 512.335 4.864 30 40 KJEB C=CCOc1cc(Br)c(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc1OCC 409375324 JCWZQQFEVUKTFC-LDADJPATSA-N 515.429 4.806 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 409406717 YKPTZEYXLDZWCE-KRWDZBQOSA-N 505.958 4.938 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1ccc(OC(F)(F)F)cc1)C2=O 524732044 UYGZSONVSDDXKS-KPMDBSTASA-N 551.901 4.736 30 40 KJEB biogenic CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(O[C@@H](C)C(=O)O)c([N+](=O)[O-])c1 1531259258 ZOZNETDWALNJFN-JBBSTVMTSA-N 596.232 4.906 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)ccc1OCC(=O)O 1531278172 SSQHFCMOWFFDHU-LYORIEDSSA-N 537.208 4.781 30 40 KJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)c(OCC)c2)c(C)c1 26841665 BKVRGCMAPSKZNJ-AREMUKBSSA-N 510.631 4.808 30 40 KJEB COCCN1C(=O)/C(=C\c2cc(I)c(OC)c(OC)c2)S/C1=N\c1ccccc1 100275355 LIWFVKYDXYVJET-CEOOYPSPSA-N 524.380 4.559 30 40 KJEB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)/N=C2/N=C3C=CC(Cl)=CN3Cc3ccccc32)cc1 102944388 RGRKZWNRGIRSGT-XLVZBRSZSA-N 511.047 4.948 30 40 KJEB Cc1cc(N(CCC#N)CCC#N)ccc1/C=C1\N=C(/C=C\c2ccccc2)N(c2ccc(S(N)(=O)=O)cc2)C1=O 104294313 OGQPJIGUPZYTLI-YKLJQQLISA-N 564.671 4.776 30 40 KJEB N#CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2cccnc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12 229973849 XUPCNGKJFFMIDV-FVYOSNSJSA-N 552.590 4.966 30 40 KJEB C#CCOc1cc(Br)c(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OCC 408932674 DLJFIRNLAHVVLJ-MTJSOVHGSA-N 529.412 4.843 30 40 KJEB CCN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)SC1=Nc1ccc(Br)cc1 408963181 XRAJNMFUIGHEJX-KAJIUBQISA-N 553.482 4.887 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2cc(Br)c(OC)cc2OC)C1=O 409052091 QHCORSIYBKYELX-ZDLGFXPLSA-N 552.830 4.981 30 40 KJEB C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1c(OC)ccc3ccccc13)C(C(=O)N(CC)CC)=C(C)N=2 409100360 UTGPORCIOWHAPP-PVPFEYIBSA-N 567.711 4.830 30 40 KJEB CCOc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1OCC(N)=O 409226881 XRHPZTBTFSCBBC-UHFFFAOYSA-N 545.474 4.685 30 40 KJEB C=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OCC)c1O[C@@H](C)C(=O)OC 409296402 HRQNJDCHYVPNFW-INIZCTEOSA-N 542.430 4.671 30 40 KJEB NC(=O)COc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409324003 QQSQRQQATATPBO-UHFFFAOYSA-N 562.808 4.515 30 40 KJEB COC(=O)c1ccc(CNC(=O)C[C@H](C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)c2ccc3c(c2)OCO3)o1 1547139123 KACAVDBCUZNGEW-ZRJIPITBSA-N 668.051 4.691 30 40 KJEB biogenic C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccccc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 2671571 UONVPZIWKAJXJK-ZRYJBNJPSA-N 588.689 4.826 30 40 KJEB CCOc1cc(/C=C2/S/C(=N\c3ccc(CC)cc3)N(C)C2=O)cc(Br)c1OCC(N)=O 8452192 JWKRJKYRAWNZNR-FXDVSAFYSA-N 518.433 4.508 30 40 KJEB CCOC(=O)[C@](O)(c1ccc(NC(NC(=O)c2ccc(C)cc2)(C(F)(F)F)C(F)(F)F)cc1)C(F)(F)F 95725706 YCKAACXWWYAYLA-GOSISDBHSA-N 546.386 4.971 30 40 KJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(CC)CC)[C@@H]2c2cccc(OC)c2OC)cc1Cl 102517211 CRTDTSSTYDZRLW-SBXHHDGASA-N 531.049 4.910 30 40 KJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(O)c(OC)c3)sc2c1 102890310 XIEFKCCMEKLTMM-LXIOPLLASA-N 544.585 4.969 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 108065340 LZITUIDGNWJSRA-UHFFFAOYSA-N 550.866 4.549 30 40 KJEB CN(C)S(=O)(=O)c1cccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2[C@H]2CCCc3ccccc32)c1 111679216 VLKJAHFSFYQGPA-LTPMYUJDSA-N 562.717 4.975 30 40 KJEB CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1 218244011 IEXBJCLBUPDQIA-WFXMLNOXSA-N 514.825 4.505 30 40 KJEB C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 223013544 DWRVJVWXXHTMDH-WJOKGBTCSA-N 601.700 4.948 30 40 KJEB O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1 229870771 AVPVIRDEOZPSQD-RSYZFUPGSA-N 553.412 4.827 30 40 KJEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc1OCC 408813511 NJXDLLKDMOCRPQ-XNTDXEJSSA-N 566.779 4.883 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC(=O)c5ccc(OC)cc5)cc4)c(=O)n32)cc1 408853509 UUQJKBQAHWYUOX-ZJZHBOIVSA-N 610.688 4.591 30 40 KJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)c(Br)c1 409276158 OHPPDNIKBWAZPY-UHFFFAOYSA-N 537.208 4.565 30 40 KJEB COC(=O)COc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1Br 1531095963 OBVZHCBXNSREDE-GATIEOLUSA-N 551.235 4.653 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(O[C@H](C)C(=O)OC)c(OC)c1 1531170436 ZEIJIIZXPIPLAW-SUZBBLJPSA-N 581.261 4.705 30 40 KJEB O=S(=O)(c1ccc(F)cc1)N(C[C@@H](O)CON=C1c2ccccc2-c2ccccc21)c1ccccc1 2685744 HVWRSUGSZHUYPR-JOCHJYFZSA-N 502.567 4.832 30 40 KJEB C=CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 35105035 IFYMSOFYZBEJKW-OAHLLOKOSA-N 515.433 4.701 30 40 KJEB CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)c1 97953167 DSBBKPLQCIBUPZ-HHHXNRCGSA-N 531.609 4.892 30 40 KJEB C/C(=N\c1c(O)cc(S(=O)(=O)O)c2ccccc12)c1c(O)c2ccccc2n(-c2ccccc2)c1=O 100643619 CAGQJZVOZMVTGA-LQKURTRISA-N 500.532 4.943 30 40 KJEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Br)c2)ccc1OCC(C)C 102175426 QZLOSBAARXWCHR-CJJGVWJISA-N 571.512 4.936 30 40 KJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1C 102927895 OATLTRSLFCVENY-NPJIAGGLSA-N 527.614 4.658 30 40 KJEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1I 150371127 ZYFRUOTYRWTSLC-RIYZIHGNSA-N 679.046 4.890 30 40 KJEB COc1cc(/C=C2\SC(=Nc3cccc(Cl)c3C)NC2=O)cc(I)c1O 408738292 JSOIJDMEVPPVEO-NVNXTCNLSA-N 500.745 4.859 30 40 KJEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)cc1OCC 408776460 OIPFVBQYSZKTEB-RIYZIHGNSA-N 565.804 4.750 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)c2ccccc23)cc1I 408884908 ZAVQZEBSTUONGO-OAQYLSRUSA-N 527.358 4.988 30 40 KJEB C#CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OC)c(OC)c1)C(C(=O)OCC)=C(c1ccccc1)N=2 408987554 QLKCXSUFSOJXCG-ZHGFHMGHSA-N 615.107 4.618 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(OC)c3OCc3ccc(C#N)cc3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409032211 LQKGWLMMYHDKCV-MLCIDIQUSA-N 776.662 4.971 30 40 KJEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3ccc(Br)cc3)c(OC)c2)C1=O 409078925 JEFXWXSTLBZXNA-MOSHPQCFSA-N 546.439 4.994 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2cccc(C(=O)O)c2)cc1 409277129 ZMUCSGIQXNWOCO-UHFFFAOYSA-N 506.356 4.881 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 409287144 YUMSNBNFAPYZEZ-CQSZACIVSA-N 545.390 4.577 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)OCC)c(OC)c1 409301472 FXMRQCQSFMWZKS-UHFFFAOYSA-N 536.810 4.598 30 40 KJEB COC(=O)[C@@H](C)Oc1ccc(-n2c(C)cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c2C)cc1 409304516 RSAQUMIAQUJVHX-QGZVFWFLSA-N 537.414 4.697 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@H](C)C(=O)O)c(Cl)c1Br 409306485 QGZFAVAYAKLJAM-SNVBAGLBSA-N 587.652 4.880 30 40 KJEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Br)c(OCc2ccc(Br)cc2)c([N+](=O)[O-])c1 409366475 SHPPWUAPZCSEGJ-UHFFFAOYSA-N 574.185 4.997 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 1531385583 OMASPZYAHFINMI-SSVJFZKPSA-N 565.380 4.947 30 40 KJEB Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3cccc(C=CC(=O)c4ccccc4)c3)c(O)c12 2049241024 YOSNYVQMEXJDJZ-UGOGEVFZSA-N 553.574 4.933 30 40 KJEB COc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1O 649652 MVNSCLVEJWRJIG-NGOKVRLYSA-N 521.610 4.979 30 40 KJEB C=CCn1c(SCC(=O)Nc2sc(C(=O)OC)c(C)c2C(=O)OC)nc2sc3c(c2c1=O)CCCCC3 2679289 GKHKZAQISZMGSA-UHFFFAOYSA-N 561.707 4.587 30 40 KJEB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)/C=C3/N(C)c4ccccc4C3(C)C)o2)c1 3221378 CTNYRZSLJJDGJY-XQNSMLJCSA-N 526.684 4.740 30 40 KJEB COc1ccc([C@@H]2c3ccc(O)cc3Oc3ncn4nc(CO/N=C/c5ccccc5)nc4c32)cc1OC 9159315 VCXPKMQZIOACKD-OTGRTMQESA-N 509.522 4.684 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)cc1OCC 9292708 PNDQLENGCVCKKB-CLYVBNDRSA-N 514.578 4.981 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@H]2c2ccccc2)nc1C 9379780 OAYHKHNEBRSVCU-OAQYLSRUSA-N 504.564 4.894 30 40 KJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(C(=O)OC)cc1 9461222 RXVLJRPDIHUBEG-SANMLTNESA-N 515.562 4.585 30 40 KJEB Cc1ccccc1OCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)cc1 20308037 JUHIHJANYCDUAG-MHZLTWQESA-N 518.585 4.732 30 40 KJEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 35147171 ZWOAQPXFCJUILL-SANMLTNESA-N 515.562 4.620 30 40 KJEB Cc1ccc(S(=O)(=O)/N=C(/CN2CCCCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@@H]2c2ccccc2)cc1 59503878 XKWXFMKLMAQKRY-HNWSYWITSA-N 580.776 4.582 30 40 KJEB COC(=O)[C@H](Cc1ccc(O)c(O)c1)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 70672196 VOSGUYKLNFVTOE-KPSVHEFUSA-N 581.706 4.522 30 40 KJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCCOc3ccccc3C)cc2)cc1 102543639 JWEGULAZONTTAU-DFXXOVSGSA-N 514.622 4.745 30 40 KJEB C[C@@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)[C@H](C)C1 103573813 QJMBOOLWYLECBB-LHZZAWLBSA-N 573.657 4.643 30 40 KJEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1I 408742447 QZOKWILQJPRNEO-OQLLNIDSSA-N 630.245 4.600 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(I)c(O)c(OCC)c1 408841358 GLPFONJPIAEZLZ-LJQANCHMSA-N 531.346 4.527 30 40 KJEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc(Br)cc1OC 408935426 FFQMPVXCCLWVRS-LMSRTUJASA-N 627.557 4.921 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(Br)ccc2OCC#N)C1=O 409051663 BYIBLASIFPRQCU-UYRXBGFRSA-N 527.396 4.521 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4sc(C)c(C)c4C#N)c3C)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1 409062345 SICGDIQOZFTCAS-GKTKDVHMSA-N 646.791 4.782 30 40 KJEB C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc24)C(C(=O)N(CC)CC)=C(C)N=3)cc1OCC 409101541 YCXNVTJMAJOAPM-IEIVDPGYSA-N 609.748 4.676 30 40 KJEB COc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OCc1ccc(C(=O)O)cc1 409302944 HKQJWKOZOCZWSR-UHFFFAOYSA-N 522.355 4.635 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC#N)c([N+](=O)[O-])c1 409312122 CYEGVNCOTGCYOV-UHFFFAOYSA-N 518.755 4.848 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O[C@@H](C)C(=O)OC 409314350 RAOWNFJGNRCOHJ-HOTGVXAUSA-N 529.435 4.561 30 40 KJEB COc1cc(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1OCC(=O)N1CCOCC1 409317992 SKSOKFOBMADNAS-UHFFFAOYSA-N 617.928 4.989 30 40 KJEB COc1cccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OCC(=O)Nc1ccccc1 409401990 FWFIWPLSDDJQAB-UHFFFAOYSA-N 504.546 4.972 30 40 KJEB C=CCOC(=O)c1cc(-c2ccc(/C=C3/C(=O)NN(c4ccc(C(=O)OCC)cc4)C3=O)o2)ccc1Cl 8780877 YOTDFAXSEVNWMO-QNGOZBTKSA-N 520.925 4.581 30 40 KJEB Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)o1 9292989 XTTHFMXCRURAFB-MUUNZHRXSA-N 530.621 4.776 30 40 KJEB CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(CC)CC)c1 9312415 PWWDXOKKJHDOQK-PMABHTPKSA-N 506.643 4.952 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(F)cc2)nc1C 13548719 UEORJAZDWIKNFS-HXUWFJFHSA-N 510.543 4.867 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C 33720137 SQIOSXLEDDTQPL-XMMPIXPASA-N 507.660 4.893 30 40 KJEB CCCC[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 70692297 QUDYJUDXMKCRBJ-KBYAXYTMSA-N 571.759 4.791 30 40 KJEB CCOC(=O)Cc1ccc(/N=C/c2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)cc1 100218500 KWUZTOMUAWKRCZ-UXHLAJHPSA-N 530.581 4.502 30 40 KJEB C=CCOc1c(Br)cc(/C=C2/C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1Br 100409770 XUZNPAVKHZWBRN-WQLSENKSSA-N 540.208 4.747 30 40 KJEB COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccco2)cc(Br)c1O 102538713 WTGWVHUXMNOMOE-YFFBQLFZSA-N 540.366 4.702 30 40 KJEB Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=C(C(=O)c3ccccc3)C=CN1[C@H]2C(=O)c1ccc(Cl)cc1 253486901 AWTLCXWPANNOBH-YIPNQBBMSA-N 567.985 4.935 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1 409076437 BBVPHARXDYFZPL-KEQCBNTKSA-N 604.482 4.701 30 40 KJEB C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1cc(OC)c(OCC)cc1Br)C(C(=O)OCC)=C(C)N=2 409079962 HBMJRZJCUWSHKD-KEQCBNTKSA-N 613.530 4.533 30 40 KJEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OCC)c3)C2=O)cc(OC)c1OC 409155877 RHNWGKKFZALBRE-MTJSOVHGSA-N 545.013 4.937 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1ccc(F)cc1 409302638 DNKLWGNUZNMPDE-UHFFFAOYSA-N 511.307 4.976 30 40 KJEB O=C(COc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1I)N1CCOCC1 409314688 GWHVJEWEDQZNAO-UHFFFAOYSA-N 679.353 4.931 30 40 KJEB Cc1ccc(COc2c(C=Nn3c(O)nc4ccccc4c3=O)cc(Br)cc2[N+](=O)[O-])cc1 409358042 JVNRYIBWXBTZAD-UHFFFAOYSA-N 509.316 4.542 30 40 KJEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCc1ccc(Cl)c(Cl)c1 409409391 UZOJSVBZGRLXGF-WWLNLUSPSA-N 501.366 4.731 30 40 KJEB COc1cc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc5c(c3)OCCO5)CC(=O)O4)C2=O)cc(OC)c1OC 604404459 HIWKVISMGATDBW-NLIBPXKJSA-N 516.502 4.541 30 40 KJEB biogenic CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(OCC(=O)N2CCOCC2)c(I)c1 1531263088 LFAQAAZOJGUIBD-IPPBACCNSA-N 779.211 4.831 30 40 KJEB CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2cn(CC(=O)NC[C@@H]3CCCO3)c3ccccc23)C1=O 664659 YXCONIWPCSUBRD-JOODZBNRSA-N 545.661 4.789 30 40 KJEB COc1ccc(/N=C2/S/C(=C\c3cc(I)c(Br)o3)C(=O)N2C)cc1 1014756 ZFJULJMMDLXUHG-CZNZVWFISA-N 519.158 4.889 30 40 KJEB COc1cc(C(=O)/N=C(\NCCc2c[nH]c3ccc(Cl)cc23)Nc2nc(C)cc(C)n2)cc(OC)c1OC 8758671 HDEPTWFTASWMNV-UHFFFAOYSA-N 537.020 4.695 30 40 KJEB COc1ccc(CN2C(=O)C[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)S/C2=N\c2ccc(F)cc2)cc1 12628518 DZQTXPSGBQPGBO-RPHWMWBOSA-N 507.543 4.693 30 40 KJEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccc(C(C)C)cc3)oc12 20219370 CDUHJKIVFVKBQE-AREMUKBSSA-N 518.610 4.865 30 40 KJEB Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccc(Cl)cc4Cl)n(Cc4ccco4)c3nc12 62700644 FZYPTCBDCPOJSQ-JBASAIQMSA-N 504.333 4.519 30 40 KJEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c1 97946621 VRMIYDFJDONRNJ-UCHNXLLDSA-N 551.715 4.801 30 40 KJEB O=C1C(=O)N(CCc2ccccc2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2 101072410 ZYXDSAANMDONOI-NXLSWJSLSA-N 520.379 4.885 30 40 KJEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(O)cc3)sc2c1 102563371 WLTDYWLFXFAPIV-NXLSWJSLSA-N 530.558 4.798 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(OCC)cc2)nc1C 103929003 APNACOVMUNDMLB-MOBKVPTQSA-N 536.606 4.970 30 40 KJEB C=C(C)COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1OC 108450874 JUWMHFHTVSCACN-INIZCTEOSA-N 532.501 4.687 30 40 KJEB biogenic C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 408783328 NJAQTURMEIMNMN-BUVRLJJBSA-N 527.533 4.886 30 40 KJEB C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2OC)C1=O 409271097 JBRDQSHBONMGDR-XDHOZWIPSA-N 503.374 4.698 30 40 KJEB COc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OCC(=O)Nc1cccc(F)c1 409289212 LJSFYWLFNAELSE-UHFFFAOYSA-N 539.361 4.515 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)O)c(Br)c1Br 1531285029 DGLVHDOSHQHECN-YCPBAFNGSA-N 632.103 4.991 30 40 KJEB COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1 654757 RIAVRDWCKBZWMS-RUZDIDTESA-N 506.555 4.959 30 40 KJEB COc1cc(/C=C2\Oc3cc(OC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3C2=O)cc(OC)c1OC 2156826 YORZTRCCNSXJEL-UKWGHVSLSA-N 522.506 4.574 30 40 KJEB biogenic C=CCn1c(NS(=O)(=O)c2ccc(F)cc2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21 2293476 PTAVHGCFBKNBIT-UHFFFAOYSA-N 536.610 4.852 30 40 KJEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Br)cc2)cc1 9350414 RUNQFWVLGIZWNQ-QFIPXVFZSA-N 501.421 4.766 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc([N+](=O)[O-])cc4)[C@@H]3c3cccc([N+](=O)[O-])c3)c2c1 59091444 IPBSXENLRVAURS-VWLOTQADSA-N 542.504 4.814 30 40 KJEB CCOC(=O)[C@H](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@@H](O)c1ccccc1 70698509 ZFMANMRQOQBFKO-CNRHZRJDSA-N 579.734 4.992 30 40 KJEB biogenic CC(C)(C)OC(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O 82186764 YWQHQTHSSVXTEK-ROJLCIKYSA-N 730.815 4.890 30 40 KJEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)cc(Br)c1OCC(=O)O 97959516 XYXFBBXTWJWQEY-KPKCGWESSA-N 563.426 4.722 30 40 KJEB CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2CCc2ccccc2)cc1 100142421 NGCPMBSZVAIOPH-ZDESHFQZSA-N 545.617 4.765 30 40 KJEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](CC(=O)O)C(=O)O)C2=O)cc1OCC 101014764 CNLGQVBRRPJATI-HDAKKWKLSA-N 509.646 4.954 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@@H]2c2ccccc2OC)nc1C 101276778 IOYSWYKUCHJLCP-MOBKVPTQSA-N 534.590 4.746 30 40 KJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(Br)c2)cc1 101287755 SWTJKILWDBCAST-AYWGPLOBSA-N 522.399 4.722 30 40 KJEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1 102881278 RVJXYDKKYUJUHC-UUALVTFQSA-N 532.662 4.780 30 40 KJEB CCc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 102925599 BHBNBDYNFCUSRC-MRJHHRETSA-N 506.580 4.744 30 40 KJEB CCOC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccs3)C2)[C@H]1c1cccnc1 103011204 MRJUBFYUXAOKTG-TUACAJSNSA-N 561.635 4.809 30 40 KJEB COc1c(I)cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1I 408792165 IYFBGIXREVQIKU-XJJUFAKPSA-N 620.206 4.836 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OCC#N)c(OCC)c4)c(=O)n32)cc1 408953795 YDCPWIQAZYQJAF-ZJZHBOIVSA-N 594.693 4.574 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(OCc2cccc(F)c2)c(OC)c1 408959007 XVYWLMGLYBLHSG-MZMJXSTFSA-N 748.546 4.538 30 40 KJEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc(OC)c1OCc1ccc(F)cc1 409229858 VNZXDFVSXDYPIC-BUVRLJJBSA-N 545.567 4.682 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(I)cc1C(C)C 409354945 BDKDRHRZKKELAI-UHFFFAOYSA-N 593.466 4.992 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1ccc(Br)cc1)C2=O 524730095 VWDQMXUENKNESG-KPMDBSTASA-N 546.801 4.600 30 40 KJEB biogenic CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)C(=O)OCC)c(OC)c1 1531291959 BIRJHQNXIMWVMR-WJGWSCHNSA-N 530.419 4.723 30 40 KJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cc(OC)c(OC)cc1OC 2727140 HYQRJQLKNMQDDA-WGDIFIGCSA-N 527.639 4.715 30 40 KJEB COc1ccc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(Cc3ccc(F)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 3626779 OLCBDFRJESLUBU-VWLOTQADSA-N 504.480 4.551 30 40 KJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cc1 8858442 QPAMNQJWXDLHDH-MHZLTWQESA-N 506.643 4.899 30 40 KJEB COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)ccc1OCCC(C)C 16735083 BJKSITCYFXAMIH-PPHZAIPVSA-N 522.642 4.583 30 40 KJEB CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 32502622 OOMALBKFDZJAAQ-ONHXGZLXSA-N 525.740 4.793 30 40 KJEB CCOc1cc(Br)c(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC 101311190 SCQHFGFJPILUES-AZIFDFPHSA-N 603.944 4.580 30 40 KJEB C#CCOc1c(I)cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)cc1OC 103695450 VOTITQJGDNVWGO-WQRHYEAKSA-N 523.323 4.687 30 40 KJEB CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\N=C\c3ccc(OC)cc3)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1 150403160 YXHFSIPNEFWFNI-VYPNJJCGSA-N 640.722 4.537 30 40 KJEB CSCC[C@@H](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 252694018 HDTPISZMYXBJDM-ZWAQGHJCSA-N 519.704 4.533 30 40 KJEB Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)n1-c1ccccc1I 408592601 ZRAXTHLKZWVLHA-SRZZPIQSSA-N 505.272 4.961 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC(=O)c5ccc(OC)cc5)cc4)c(=O)n32)cc1 408853508 UUQJKBQAHWYUOX-UXCHMGEPSA-N 610.688 4.591 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Br)cc(Br)c4OC)c(=O)n32)cc1 408855478 FMCUYOFLWIQQKW-QCHPHUCNSA-N 648.373 4.897 30 40 KJEB CCOC(=O)COc1c(I)cc(/C=C2\SC(=Nc3cc(C)ccc3OC)NC2=O)cc1OCC 408878217 YINQAORQKLRACC-NDENLUEZSA-N 596.443 4.840 30 40 KJEB C=CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)cc1OC 408900064 RFCMEBQYSLJUAA-DHDCSXOGSA-N 597.203 4.602 30 40 KJEB C#CCOc1c(Cl)cc(Cl)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1OC(C)C)C(C(=O)OCC)=C(C)N=2 408944387 VIYJMZUXWUWGRK-PNZYDNNZSA-N 585.509 4.904 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Cl)c3OCC#N)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408946718 ZNDPRGMPDJMIKH-RWTNITNYSA-N 586.497 4.795 30 40 KJEB CCOC(=O)COc1cc(Br)c(/C=C2/SC(=Nc3ccc(OCC)cc3)NC2=O)cc1OC 408951766 JZSHAVJEMWCJJR-RGVLZGJSSA-N 535.416 4.690 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc(Br)cc2)cc1 408952978 OKTOVYGNVCMJIC-BVTFRONHSA-N 653.530 4.549 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(OCc2ccccc2F)c(OCC)c1 408955902 QZBDBVOXPAWCGU-JKFHCYMESA-N 762.573 4.929 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCc2ccc3c(c2)OCO3)c(OCC)c1 408956377 RIUXPXSUFOTXOE-KOPRMHSSSA-N 697.141 4.567 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)c(=O)n2[C@@H]1c1cccs1 408986785 PHRSOPVAAQJWNQ-JBDHCHCMSA-N 564.692 4.734 30 40 KJEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc(Br)cc(Br)c1OCc1ccccc1)[C@H]1C=C[C@H]2C1 409033362 FDPISEVSCUXIDN-BRBXODMHSA-N 530.216 4.932 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(=O)OC(C)C 409307342 UOJANIWEOGADSG-UHFFFAOYSA-N 506.784 4.587 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O[C@@H](C)C(=O)OC 409314344 RAOWNFJGNRCOHJ-CVEARBPZSA-N 529.435 4.561 30 40 KJEB COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409320168 PKGQQFOCULDHHB-OAHLLOKOSA-N 557.401 4.937 30 40 KJEB C=CCOc1c(Br)cc(/C=C2/SC(=S)N(NC(=O)c3ccc(OC)cc3)C2=O)cc1OCC 409327291 IXBALGYZSYXADY-CPNJWEJPSA-N 549.468 4.967 30 40 KJEB CC[C@@H]1CCCCN1[S@](=O)(O)=C1C=CC(=NC(=O)CSc2nnc3c(C)cc4cc(OC)c(OC)cc4n23)C=C1 409416046 RULGDHBMXRDIBP-OAQYLSRUSA-N 583.736 4.503 30 40 KJEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1OCC(=O)OC 1531384130 VMECGWSMKFGHFW-RWPZCVJISA-N 583.382 4.501 30 40 KJEB C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cc(OC)ccc2OC)c1 3295124 IPIWQDHXQCTNHR-UHFFFAOYSA-N 517.003 4.999 30 40 KJEB C/C(=N\Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-])c1ccc(N2CCOCC2)cc1 5943743 PJYMQECIADKBSP-YZSQISJMSA-N 530.006 4.722 30 40 KJEB Oc1c(Br)cc(/C=N/Nc2nc3nonc3nc2Nc2ccc(Br)cc2)c(O)c1Br 100932364 OJIKOWOSJIOTJR-AERZKKPOSA-N 600.025 4.901 30 40 KJEB CN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2sccc2C#N)ccc1Cl 103084184 ANKYVTZTTOBKMD-UHFFFAOYSA-N 524.407 4.547 30 40 KJEB C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 223109338 GFNOVNBQEYOUFA-LJAQVGFWSA-N 580.150 4.656 30 40 KJEB CCOc1cc(/C=N/Nc2nc(=Nc3ccccc3)[nH]c(=Nc3ccccc3)[nH]2)cc(Br)c1O 408725309 DZUVZZUCMNSJLK-CVKSISIWSA-N 520.391 4.515 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 408727375 RMZSPOXBWSSIHW-XSTKMXAKSA-N 751.599 4.879 30 40 KJEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)cc1Br 408834410 ZENYFTDPLFTUAQ-FNGUVFISSA-N 625.850 4.769 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cn(CC(=O)Nc5ccccc5)c5ccccc45)c(=O)n32)cc1 408845996 OIGOURIFOMOXBP-QZVQSRICSA-N 632.742 4.957 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(I)c(OCc5ccccc5C#N)c(OC)c4)c(=O)n32)cc1OCC 408939078 HXQVNKLXPBTECD-FZGKPRDBSA-N 751.599 4.879 30 40 KJEB CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(Br)c1OCc1ccccc1C#N 408952372 NLZCPMBGHFIYFO-AWQFTUOYSA-N 590.386 4.694 30 40 KJEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)cc1 409037765 ZASCGECXPSLJJT-OCEWKHMESA-N 553.080 4.805 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(O)c(I)c2)C1=O 409051440 ABDNTLADKNRRRX-YBEGLDIGSA-N 555.777 4.512 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4sc(C)c(C)c4C#N)c3C)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 409055249 DKRHYNBOTFZZEY-WQNUKSJVSA-N 616.765 4.773 30 40 KJEB C=CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(I)c2)C1=O 409069131 WJHSNCJPHPHEHZ-WOJGMQOQSA-N 521.332 4.791 30 40 KJEB CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)ccc1OCC(=O)O 409281155 LPKIMHRYIJFGQW-UHFFFAOYSA-N 513.506 4.563 30 40 KJEB C#CCOc1c(I)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1I 409291395 CIDAWKBVWNFJBZ-UHFFFAOYSA-N 648.036 4.571 30 40 KJEB O=C(COc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Cl)N1CCOCC1 409297200 SKSNHRJHBLANCA-UHFFFAOYSA-N 543.451 4.871 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)Nc2ccc(F)cc2)c(OC)c1 409298357 ZEQZFEJLINEGNP-UHFFFAOYSA-N 583.414 4.777 30 40 KJEB CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 409304953 UGPFCVDVZVPABX-HOTGVXAUSA-N 530.419 4.894 30 40 KJEB NC(=O)Cn1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c2ccccc21 409312054 JCYUPFUMWZWRLD-UHFFFAOYSA-N 506.404 4.529 30 40 KJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 781373 KMEHLAPSAJMZBM-UPCLLVRISA-N 512.946 4.800 30 40 KJEB COc1cc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])cc(OC)c1OC 12529339 SADAKRAFIAPBCJ-ZMOGYAJESA-N 520.951 4.521 30 40 KJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(F)cc1 19892283 IFTNLTHZMKUELW-HRFSGMKKSA-N 509.574 4.784 30 40 KJEB CC(C)(C#N)c1cc(Cn2cncn2)cc(C[C@@](C)(C#N)c2cc(Cn3cncn3)cc(C(C)(C)C#N)c2)c1 44699361 XOBTYKNGXUMRQU-PMERELPUSA-N 517.641 4.593 30 40 KJEB in-vitro 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)NC[C@H](CC(=O)O)c1ccccc1 70697188 QYFJLFPMQBZNPI-LIHLSICNSA-N 607.744 4.517 30 40 KJEB biogenic COc1ccc(/N=C2\NC(=O)/C(=C/c3cc(OC)c(O)c(Br)c3Br)S2)cc1 97960119 MMAKIWMEJUOKOS-JYRVWZFOSA-N 514.195 4.826 30 40 KJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(OC)c(OC)c1 102879878 UELVFVXUJMTZDZ-ONQGDUAMSA-N 524.658 4.811 30 40 KJEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1 102890179 VVRCXHGSQRVOMC-BGJULJLKSA-N 548.617 4.977 30 40 KJEB N#C/C(C(=O)Nc1ccccc1Cl)=c1\s/c(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)c(=O)n1-c1ccccc1 102894234 UBLBENCMWQCLPL-YJGJAXGESA-N 568.998 4.862 30 40 KJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 102928456 ULDGDONNLYFMSN-MOBKVPTQSA-N 517.519 4.848 30 40 KJEB O=C(OCC(Cl)(Cl)Cl)N1[C@@H]2C3=C(CCC3)[C@H]([C@H]3O[C@H]32)N1C(=O)OCC(Cl)(Cl)Cl 103878872 ABMYMHYAIILQQH-DBIOUOCHSA-N 515.004 4.531 30 40 KJEB COc1cccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(-c4ccc(Br)cc4)o2)C(C(C)=O)=C(C)N=3)c1 408729470 FPPRUZOVLXWHHC-AQIZGWBQSA-N 549.446 4.855 30 40 KJEB COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccc(C#N)cc3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC 408951822 VAMOQONOPZLKRM-DQARITGZSA-N 586.069 4.521 30 40 KJEB 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(Cl)c1 408959127 YJTKPTWYUIRHIK-GDGOIAAYSA-N 687.533 4.791 30 40 KJEB O=c1c2ccccc2nc(O)n1N=Cc1cc(I)c(OCc2cccc([N+](=O)[O-])c2)c(I)c1 409353642 OVRYGKJMROKAQU-UHFFFAOYSA-N 668.185 4.681 30 40 KJEB C#CCOc1ccc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc1Br 1531340567 JLQLQQQBELVLCB-ZMOGYAJESA-N 503.194 4.768 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2OCC)C(C(=O)OCC)=C(C)N=3)cc1Br 2193017 XEJRSTORYCXVJT-QKSFETHESA-N 583.504 4.524 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC 15924624 ZADSAMSVNZVBMY-UZTOHYMASA-N 531.609 4.673 30 40 KJEB COc1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@H]4c2ccc(OC)c(OC)c2)cc1OC 97954762 DAIUYIIZSYODFO-XMMPIXPASA-N 542.592 4.993 30 40 KJEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1 97955225 RZVIJQUCNHZVMH-IQMFZBJNSA-N 546.601 4.909 30 40 KJEB COC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccccc3)C2)[C@H]1c1cccs1 103016992 CYAOFIASOHSVFH-CUHUQNRHSA-N 532.593 4.634 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(OCC)cc1 103129544 MFJQVVBEZZLZNS-HUROMRQRSA-N 533.621 4.808 30 40 KJEB C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 105494915 HXPQFIMPQGRTRR-UXBLZVDNSA-N 562.479 4.849 30 40 KJEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cc(OCC)ccc3OCC)C2=O)cc1I 164345081 NYAZQYLAUUVXQC-MHWRWJLKSA-N 688.256 4.924 30 40 KJEB CC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccc(-c2ccc(Br)cc2)o1 408728910 AINVWXSFOWPIHV-GVMLUORFSA-N 562.489 4.913 30 40 KJEB CCOc1cc(/C=C2/SC(=Nc3ccc(I)cc3)NC2=O)cc(Br)c1OCC(=O)O 408749759 TVHTWOSAMSQBOD-CXUHLZMHSA-N 603.232 4.807 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCc2ccccc2)c(OCC)c1 408939136 AYWNFTGSBQQWIZ-VDTKIMDMSA-N 653.132 4.838 30 40 KJEB C=CCOc1c(I)cc(Br)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2 409035366 SLDRAWSVCANQLX-IMEWXKHHSA-N 665.347 4.730 30 40 KJEB CCN1C(=O)/C(=C\c2cc(OC)c(OC)cc2Br)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409159482 MQTBPHWUNIELGT-LEMJEDKYSA-N 560.470 4.563 30 40 KJEB COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O 409277518 CCSXLLPDLSZXBE-AWEZNQCLSA-N 556.453 4.733 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1ccc([N+](=O)[O-])cc1 409278355 DBQRLWJSUOEODX-UHFFFAOYSA-N 552.341 4.999 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(N)=O)c(Cl)c1Br 409337054 WGWRVTUPEOTYOX-NSHDSACASA-N 600.695 4.843 30 40 KJEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC(=O)Nc1cccc(F)c1 409349950 VIIBTTQQZOIYCS-UHFFFAOYSA-N 589.805 4.956 30 40 KJEB C=CCc1cc(/C=N/n2c(CCCC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)OC 1531263072 JUBNTAJIQGJQQZ-RWPZCVJISA-N 542.430 4.673 30 40 KJEB COc1ccc2ccccc2c1[C@H]1C(C(C)=O)=C(C)N=c2s/c(=C\c3cc(C)n(C4CC4)c3C)c(=O)n21 1015517 UOZNUTBNLYPMQJ-ZUCAMLDZSA-N 511.647 4.739 30 40 KJEB COc1ccc(Cc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@@H]4c2ccc(OC)c(OC)c2)cc1OC 1873424 NDQXMVYPKJNJEU-SANMLTNESA-N 556.619 4.917 30 40 KJEB CC[C@H](Sc1nc(-c2cccc(OC)c2)c(C#N)c(=O)[nH]1)C(=O)Nc1sc2c(c1C#N)CCCC2 2757919 MPEKJXXABYNDGH-IBGZPJMESA-N 505.625 4.639 30 40 KJEB CC(C)[C@H](/N=C(\O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)/C(O)=N/C[C@H]1CCCO1 8791643 MKYGYEGRROZEKQ-GFUVIIAASA-N 500.599 4.754 30 40 KJEB biogenic COc1ccc(/C(C)=N/N=C(\C)c2ccc(OC)c(CSCC(=O)O)c2)cc1CSCC(=O)O 12974485 CEHKUFQSHYHJDR-RYQLWAFASA-N 504.630 4.573 30 40 KJEB CCCN1C(=O)/C(=C\c2cc(Br)c(OCC(=O)O)c(OC)c2)S/C1=N\c1ccccc1 17167455 YZCZBHSNCHWDAB-PUCVJYRNSA-N 505.390 4.935 30 40 KJEB COc1cc(NC(=O)c2sc3nc(N)c(C#N)c(-c4ccc(OC)c(OC)c4)c3c2N)c(OC)cc1Cl 53277222 WLKSAMAOSHOZNE-UHFFFAOYSA-N 540.001 4.939 30 40 KJEB CCN(CC)S(=O)(=O)c1ccc(N/N=C(/C)c2ccc(OC(F)F)cc2OC(F)F)c([N+](=O)[O-])c1 97980716 BRHJQBJLWBMCMW-ROTLSHHCSA-N 522.477 4.664 30 40 KJEB COc1ccc([C@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1O 100600124 IKKGFBSXJMHFKN-PBBNMVCDSA-N 551.636 4.748 30 40 KJEB O=C(C1=C[C@H]2[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 103547341 PJQYFMYJOVQWMR-ASDGIDEWSA-N 553.958 4.626 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1 163591028 VTMDONQWMYFBPB-DBHVVYFFSA-N 639.730 4.665 30 40 KJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(OC)c1OCc1ccc(C)cc1 408550005 CMEXQYWIWMFKQF-LFVJCYFKSA-N 506.624 4.970 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCc2ccc3c(c2)OCO3)c(I)c1 408944427 GMLTZCGOXYYOSV-HQXKZIQUSA-N 823.435 4.882 30 40 KJEB 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(OC)c1OCc1ccc([N+](=O)[O-])cc1 409034950 OTYHMSGUDMSWSI-CUJVHFRDSA-N 757.818 4.973 30 40 KJEB 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)c1OC 409038276 FCADBKOBMYUHCN-USDTVRPUSA-N 606.741 4.730 30 40 KJEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OCC)c3)C2=O)cc(OC)c1O 409207038 ZIBKZJQNNPPCOO-JAIQZWGSSA-N 530.986 4.634 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409324201 SMYMBIJLJIUMPJ-HUUCEWRRSA-N 575.416 4.802 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O 409326378 JWSZYLITTNBYGT-GFCCVEGCSA-N 596.232 4.906 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC)c(Br)c1 409332579 HISJUXPYICVUFM-CYBMUJFWSA-N 551.235 4.869 30 40 KJEB C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409354632 AMXHLEHNSSSAQX-KRWDZBQOSA-N 520.684 4.806 30 40 KJEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCc1cccc(F)c1 409363516 WWUFFKVJOACAPM-UHFFFAOYSA-N 512.335 4.864 30 40 KJEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Br)c1OCc1ccccc1 409404072 BTNVYZSMRRHYRW-STEAMIEHSA-N 560.242 4.940 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCn2c(CO)nc3ccccc32)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C 1547208802 QFJZYXSQGSMUCW-IUNWLOQESA-N 704.132 4.653 30 40 KJEB biogenic C[C@H](NS(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)N[C@H](C)c3ccccc3)ccc1-2)c1ccccc1 1875307 DLIZEIUKNQTLLN-BGYRXZFFSA-N 561.685 4.973 30 40 KJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cc(OC)c(OC)cc1OC 2727139 HYQRJQLKNMQDDA-QUGAMOGWSA-N 527.639 4.715 30 40 KJEB COc1ccc([C@@H]2C(C(C)=O)=C(Nc3ccc(Br)cc3)C[C@](C)(O)[C@H]2C(C)=O)cc1OC 15218892 SAZZPPPVSSVQOI-DSITVLBTSA-N 502.405 4.865 30 40 KJEB Cc1cc(C)nc(N/C(=N/S(=O)(=O)c2ccc(Cl)cc2)NCCc2c[nH]c3ccc(Cl)cc23)n1 18063642 ZQGRWHVDEIHHFK-UHFFFAOYSA-N 517.442 4.871 30 40 KJEB CCCC(=O)Nc1cccc(C(=O)OC/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(OC)cc2)c1 33354738 RXCSOVJVSOZECY-FAJYDZGRSA-N 535.513 4.923 30 40 KJEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c1 97946620 VRMIYDFJDONRNJ-RRFFURKPSA-N 551.715 4.801 30 40 KJEB CN(C)S(=O)(=O)c1cccc(/N=C2/S[C@H](CC(=O)Nc3ccccc3)C(=O)N2[C@@H]2CCCc3ccccc32)c1 97981960 VLKJAHFSFYQGPA-SNYUXQMJSA-N 562.717 4.975 30 40 KJEB COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccc(OC)c(OC)c3)/C(=N/c3ccccc3F)S2)cc1 100142508 OSEHJDLLCQXZBW-MEXAFARESA-N 565.623 4.833 30 40 KJEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)cc1OCC 101310378 IWBAWVDTNGVDFC-VMFRQMAUSA-N 526.589 4.990 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1cccc(Cl)c1C 108305605 BUZFFOHPSIROIB-UHFFFAOYSA-N 534.867 4.849 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC 163637964 FNICJSZXBIBQPT-FZEVDNDPSA-N 751.599 4.879 30 40 KJEB C#CCOc1c(I)cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc1OC 408533388 QSXXNABSGOEDPE-PDGQHHTCSA-N 504.349 4.512 30 40 KJEB C=CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC 408836980 XKOJXCOQLARAET-QKSFETHESA-N 644.531 4.675 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCc5ccc([N+](=O)[O-])cc5)cc4)c(=O)n32)cc1 408847001 KYGASEBUOSCZNP-DDBFQISPSA-N 611.676 4.850 30 40 KJEB COc1cc(/C=C2\SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc(I)c1OCC(=O)O 408904222 GQZADHQHVGARRD-AUWJEWJLSA-N 579.199 4.962 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)c(=O)n2[C@@H]1c1cccc(OC)c1 408984839 NBKMZVMTHGFZCN-SELCLYCASA-N 588.689 4.682 30 40 KJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2cccc(F)c2)c(Br)c1 409130663 XFLGLZAPAYAAED-HXUWFJFHSA-N 502.336 4.631 30 40 KJEB CCOC(=O)COc1c(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1OC 409327651 VODDWNJNRSTKAT-OAHLLOKOSA-N 516.392 4.505 30 40 KJEB CCNC(=S)N/N=C/c1cc(I)c(OCc2ccc(Br)cc2)c(OCC)c1 409373421 RZZOBAPVELNBAD-FOKLQQMPSA-N 562.271 4.849 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n(CC(=O)N2CCOCC2)c2ccccc12 1531325286 JFZYAEISKAMEKP-AASYHSMQSA-N 564.484 4.677 30 40 KJEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)c(Br)c1OCC(N)=O 1531385004 RAAGKJCHHJMRAU-VFLNYLIXSA-N 600.267 4.734 30 40 KJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1 649592 PCANUTOEVSBSNJ-OYLFLEFRSA-N 558.425 4.715 30 40 KJEB Cc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(S(C)(=O)=O)cc3s2)cc1 9046501 BDYDHBFIDHJGBP-HXUWFJFHSA-N 510.618 4.853 30 40 KJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2cccc(O)c2)cc1 9192814 UTZYNNBAAJAYNG-OAQYLSRUSA-N 520.563 4.682 30 40 KJEB Clc1ccc(Cn2cc(/C=N/Nc3nc(N4CCCCC4)nc(N4CCOCC4)n3)c3ccccc32)cc1 9310314 SNAWYPLSPQMZJH-UXHLAJHPSA-N 531.064 4.801 30 40 KJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccc(OC)c3)C2)[C@@H]1c1coc2ccc(C)cc2c1=O 9553987 RLTLVEPBOCPTCH-PIIWDFAUSA-N 529.589 4.661 30 40 KJEB CCCOc1cccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN(C)C)c1 20281330 IGEQNXJLZOWQPD-QFIPXVFZSA-N 501.421 4.768 30 40 KJEB CC(=O)Nc1ccccc1N(C[C@H](O)CON=C1c2ccccc2-c2ccccc21)S(=O)(=O)c1ccc(C)cc1 102613495 MSJUEMYRUGARJP-QHCPKHFHSA-N 555.656 4.959 30 40 KJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 102866498 GIGZYRNOQBZVQH-JBCNATCCSA-N 522.579 4.580 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4c(OC)ccc5ccccc45)c(=O)n32)cc1 408844532 DMZGBIWLWFVIMX-RYOBIWAXSA-N 540.641 4.525 30 40 KJEB 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(OCC)c1 408955618 QRPJVCGIELFGDA-MCZUBNKPSA-N 698.129 4.746 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCc2cccc(F)c2)c(OCC)c1 408958768 WRIJVUSWRVCQRY-JKFHCYMESA-N 671.122 4.977 30 40 KJEB O=[N+]([O-])c1ccc(Oc2ccc(/C=N\Nc3nc(=Nc4ccccc4)[nH]c(=Nc4ccccc4)[nH]3)cc2)nc1 409205139 MMOGZOVYTJOVSS-RHANQZHGSA-N 519.525 4.744 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1ccc(F)cc1 409278069 CVDDIRVYMVVBGT-UHFFFAOYSA-N 511.307 4.976 30 40 KJEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2OCC(=O)N2CCOCC2)cc1C(C)C 409308264 XVVZGJYBBVFKNU-UHFFFAOYSA-N 554.647 4.624 30 40 KJEB Cc1cccc(COc2c(Br)cc(C=Nn3c(O)nc4ccccc4c3=O)cc2[N+](=O)[O-])c1 409342968 HCMSFZWUYPDHKT-UHFFFAOYSA-N 509.316 4.542 30 40 KJEB C=CCOc1ccc(C(=O)NN2C(=O)c3cc(Br)ccc3N[C@@H]2c2ccccc2[N+](=O)[O-])cc1 8432253 CYOKXMKSHSKHMB-QFIPXVFZSA-N 523.343 4.834 30 40 KJEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N(CCOC)C2=O)cc(Cl)c1OCC(=O)OC 9322156 PFYPSGZNGXHXSF-CIYOPZFMSA-N 504.992 4.541 30 40 KJEB C=C(C[N+](C)(C)C)N/N=C/c1oc(-c2ccc(OC)c(OC)c2)c(-c2ccc(OC)c(OC)c2)c1[N+](=O)[O-] 16958084 HDWCNESLFHUFHZ-RWPZCVJISA-N 525.582 4.700 30 40 KJEB Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C(F)(F)F)ccc2Cl)c1 32506252 JBJYNTVXIPUGHO-JUPIIPBASA-N 502.967 4.511 30 40 KJEB COc1ccc(OC)c([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1 35163894 JPQAWMFWVLWFIK-XMMPIXPASA-N 509.580 4.604 30 40 KJEB COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@@H]1CCCO1)[C@H]2c1ccc([N+](=O)[O-])cc1 35961677 OQPMVZJCDLBIFH-WXJXEWBDSA-N 518.566 4.687 30 40 KJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(F)c2)[C@H]1c1cc(OC)c(OC)c(OC)c1 97957014 COJKDBKLDFWFOQ-AREMUKBSSA-N 558.647 4.949 30 40 KJEB CCOC(=O)c1c(CC(C)C)csc1NC(=O)COC(=O)c1ccccc1N/C=C/C(=O)C(F)(F)F 97979326 DYFQYVXKZZEWGZ-MDZDMXLPSA-N 526.533 4.976 30 40 KJEB Cc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3c(C)nn4c3nc(N3CCOCC3)c3ccccc34)c([N+](=O)[O-])c2)c(C)c1 97984180 MBKTVIMLUYJONG-FDAWAROLSA-N 614.688 4.799 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(OC(C)=O)c(OCC)c1 100588104 JXIQMHMJBDBEJA-KCWXNJEJSA-N 549.620 4.953 30 40 KJEB Cc1c(N2C(=O)[C@H](CC(=O)Nc3ccc(Br)cc3)S/C2=N\C(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C 100849765 OIKOIGVGVXSUSB-GNVJFGQISA-N 618.513 4.921 30 40 KJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1OC 102892388 FLYIJXKNQSLWDY-CZNAVJSXSA-N 502.567 4.898 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4oc(C)c(C)c4C#N)c3C)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1 107605254 RUUUBOZLYRZOGD-ZWTBYVTRSA-N 599.669 4.504 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(Br)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1 150398721 SLLXAJJRASLYMB-QEYQTOMISA-N 648.510 4.748 30 40 KJEB COc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3[C@H]3C=C(C(=O)c4ccccc4)C=CN32)cc1Br 150450737 KUZZJWVGOBAOQL-MIRJVGOZSA-N 628.435 4.744 30 40 KJEB C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OCC)cc2)cc1Br 408568105 HREXBWPKUYQLAI-OAQYLSRUSA-N 517.405 4.859 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(Br)c3OCC#N)c(=O)n2[C@@H]1c1ccccc1Cl 408821578 JBZJJOQRGRBGMR-XQJRBFNUSA-N 651.764 4.879 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)cc(OC)c1OCc1ccc(F)cc1 408949465 LOOLLNSMHIRRHT-XOBQIWCOSA-N 701.546 4.696 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4c(C)n(Cc5ccccc5C#N)c5ccccc45)c(=O)n32)cc1OCC 408952816 VXZOKBJVRYAJQM-RXDSJMIBSA-N 632.742 4.999 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 408959076 YFCQSEHGJVKPSW-DTOFOBAQSA-N 871.423 4.904 30 40 KJEB C#CCOc1c(Cl)cc(/C=C2\SC(NC(=O)c3ccc(C)cc3)=C(C(=O)OCC)C2=O)cc1OC 409008541 ZYNRUTODUKJHMC-ZHZULCJRSA-N 511.983 4.531 30 40 KJEB CCOc1cc(/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 409042207 BVKJYISCRVFXFX-XKYOXLMPSA-N 566.408 4.722 30 40 KJEB O=C(Oc1ccc(Br)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc(Br)cc1 409406702 CCYSOMVOMCPSQA-WZBLMQSHSA-N 544.199 4.572 30 40 KJEB C#CCOc1c(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409408045 WOZBDRLKEPUSAJ-UHFFFAOYSA-N 503.312 4.628 30 40 KJEB COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@H](c2coc4ccccc4c2=O)CC(=O)O3)C1=O 524731423 XHFFBGLQWOWPSM-FBFXLOEOSA-N 526.497 4.876 30 40 KJEB biogenic CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1Oc1ccc([N+](=O)[O-])cn1 1531255055 XHJSKOYVWWYZPR-RPPGKUMJSA-N 553.329 4.997 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)O)c(Cl)c1Br 1531297544 FUCBCJGKDLDTPJ-YCPBAFNGSA-N 587.652 4.882 30 40 KJEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1 8934797 UGUJXYBMKSITPJ-HSZRJFAPSA-N 522.399 4.879 30 40 KJEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(COc5ccccc5)nc4c32)cc1OC 9215700 HPJZNQMYGGAJGA-XMMPIXPASA-N 512.566 4.888 30 40 KJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(Cl)c2)[C@H]1c1cc(OC)ccc1OC 9236657 CDVLWVNABWNPIT-SBXHHDGASA-N 517.022 4.519 30 40 KJEB Cc1ccccc1OCCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN(C)C)cc1 9339601 RJDQWDVGUQZGQS-CJJGVWJISA-N 520.651 4.888 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C 14133857 UTTQGHLSPYXRDE-QFIPXVFZSA-N 514.051 4.984 30 40 KJEB COc1ccc(CCNC(=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 70705393 PXWJXRKZSOAIFC-JGTMOELQSA-N 579.734 4.509 30 40 KJEB biogenic Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(Cl)c(Cl)c1 102872368 GZXADDSAKWZBHJ-OBVHCKHUSA-N 501.414 4.631 30 40 KJEB Cc1ccc(S(=O)(=O)/N=C(\c2ccccc2)N2CCN(/C(=N/S(=O)(=O)c3ccc(C)cc3)c3ccccc3)CC2)cc1 102939057 FTDFFUFEZIFRSW-FMWAKIAMSA-N 600.766 4.892 30 40 KJEB CC[C@H]1CCCCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(Sc2nccn2C)c([N+](=O)[O-])c1 103767092 LELDREHCFMLCCC-PMFZIYJTSA-N 573.657 4.787 30 40 KJEB C#CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(c2ccccc2)N=3)cc(Br)cc1OC 408831647 ZYHQAFRRJFLRAX-OGEXXFCLSA-N 689.584 4.736 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(-c5cc([N+](=O)[O-])ccc5OC)o4)c(=O)n32)cc1 408857408 MLARGLLHZYPJHA-YNMQQHPQSA-N 601.637 4.540 30 40 KJEB CN(C)c1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1Br 409162446 VILDMJTYAVWHEO-VAKVWIOVSA-N 500.396 4.741 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)cc(OCC)c1OC 409193248 HWJZYWLHMUIXGU-PXLXIMEGSA-N 522.598 4.672 30 40 KJEB COc1cc(/C=N/n2cnc3ccccc3c2=O)cc(I)c1OCc1ccc(C)cc1 409200558 MPHQVCFBLUJRTI-UVHMKAGCSA-N 525.346 4.779 30 40 KJEB O=C(O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc3cc(Br)ccc3o2)nc2ccccc2c1=O 409299167 YVUKDIKHSICVBX-UHFFFAOYSA-N 563.320 4.826 30 40 KJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 409305895 NUVUZADDMYKPCE-UHFFFAOYSA-N 523.343 4.845 30 40 KJEB CCOC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O 409313429 BQLXZMUILDTYRG-UHFFFAOYSA-N 557.401 4.939 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC(N)=O)ccc2ccccc12 409316144 PHFUBXAHKOSSKG-HNNXBMFYSA-N 507.388 4.572 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(Br)c(Cl)c1 409359097 MLSSTVAQBMOEGF-UHFFFAOYSA-N 520.840 4.541 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)C(=O)OC)c(Cl)c1 1531278115 PIDZHLZMWSHWKF-JUCPORTRSA-N 520.811 4.978 30 40 KJEB COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCc1ccccc1 8383706 NPTKXVMXWVLLJR-UVDDSOTQSA-N 584.669 4.508 30 40 KJEB CCCOc1ccc([C@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCCN(CC)CC)cc1OC 20310711 AEDXKEHPRZHOBE-SANMLTNESA-N 510.631 4.808 30 40 KJEB CC(C)(C)c1cc[n+](/C(C(=O)c2ccc(-c3ccccc3)cc2)=C(/S)NCCN2CCOCC2)cc1 25248016 OJTVVAQTCXQDEY-UHFFFAOYSA-O 502.704 4.799 30 40 KJEB COC(=O)C1=C(C)N(c2ccc(F)cc2)/C(=C\c2ccc(OCC(=O)N[C@H](C)c3ccccc3)cc2)C1=O 58882529 CBWDBHIEOGEEOC-FDRCZSESSA-N 514.553 4.959 30 40 KJEB COc1cc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)c(Cl)cc1OCC(=O)O 100985903 GFRPJUJXPBJPPB-DEOSSOPVSA-N 508.983 4.625 30 40 KJEB COc1cc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2CCCN(C)C)cc(OC)c1OC 102508493 OPTNHPVOKHLVHH-WGGXKBPPSA-N 574.674 4.973 30 40 KJEB CCC[C@@H](C)N1C(=O)[C@H](CC(=O)Nc2ccccc2F)S/C1=N\c1c(C)n(C)n(-c2ccccc2)c1=O 102909196 BKZWERMYSXCICS-HTIOANAFSA-N 523.634 4.772 30 40 KJEB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]3C=C(C(=O)c4ccccc4)C=CN32)cc1Br 104056401 YOFZTKJFGWYBFW-ZRIRBKMQSA-N 583.438 4.836 30 40 KJEB CCCOc1c(I)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1I 216058425 HDMZQFHXULKMAB-FSJBWODESA-N 580.204 4.826 30 40 KJEB C=CCc1cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc(OCC)c1OCc1ccccc1 408940443 CBVGMXDGCVRNMY-SBGRWKFVSA-N 658.752 4.913 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)cc(Br)c1OC(C)C 408955200 QBDYCQPCIPTNNY-NZIXWJBMSA-N 684.382 4.519 30 40 KJEB 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)c1OCc1ccccc1Cl 409082548 JKJKFFAYHPHBEE-DPABHDOXSA-N 588.829 4.919 30 40 KJEB COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(I)c1OCC(=O)N1CCOCC1 409288961 JXGVSEFUTLVJSL-UHFFFAOYSA-N 692.432 4.815 30 40 KJEB COc1ccc2occ([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3cc(OC)c(OC)cc3OC)C5=O)c(=O)c2c1 524731096 KCNKBHCUVZPKHV-UBYAVARKSA-N 556.523 4.885 30 40 KJEB biogenic COc1ccc(/C=N/OCc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@@H]4c2ccc(OC)cc2)cc1 2405356 LQVDZDCTVCFDLH-ZFFZMGSTSA-N 539.592 4.860 30 40 KJEB COc1ccc(Cl)cc1/N=C(/Nc1nc(C)cc(C)n1)NS(=O)(=O)c1ccc(Br)cc1 6115934 AMSIQVYFDAHLLG-UHFFFAOYSA-N 524.828 4.596 30 40 KJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(OCCC(C)C)c(OC)c1 8383878 AJUARRTXZWCHJH-HFJWLAOPSA-N 509.599 4.668 30 40 KJEB CCOc1cc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCOC)ccc1O 9462725 DHIVLPUNUAJCNS-MHZLTWQESA-N 517.578 4.903 30 40 KJEB COc1cc(/C=N/Nc2nc(Cl)c(Cl)cc2Cl)ccc1OCC(=O)N1C[C@H](C)O[C@@H](C)C1 25422866 ZVSHFQAOKNLIOC-VSJYYZJYSA-N 501.798 4.511 30 40 KJEB C=C1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](CN(CCCN4CCOCC4)Cc4cccc(OC)c4OC)[C@@H]3C[C@H]12 36507497 VPSXFBMPWJDTHT-COLZSVSVSA-N 526.718 4.542 30 40 KJEB C=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 101277634 OKUSCSNYTYFBFS-BGJULJLKSA-N 574.611 4.531 30 40 KJEB CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1OC 102562091 JQPAXAXISHMXGP-YREDKMEYSA-N 545.636 4.906 30 40 KJEB 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](Cc5ccccc5)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 118918877 QOXQKEFDMRHFRC-YFYRHXSXSA-N 631.814 4.639 30 40 KJEB COc1ccccc1N=C1NC(=O)/C(=C/c2cc(I)cc(I)c2OC)S1 408720824 DXZMDCCZDADVDU-NVNXTCNLSA-N 592.196 4.805 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(Cc4ccccc4C#N)c4ccccc34)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1 408813967 GGLZMFNSJNNNHA-RIFKOAFWSA-N 648.741 4.699 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)ccc1OCc1ccccc1 408953805 PBHKIGUFXOTEAF-KJKYMQMDSA-N 653.530 4.549 30 40 KJEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1Br 408988290 QICRGGWCFKAMHC-YMWOEAMWSA-N 599.506 4.710 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2cc(I)c(O)c(OCC)c2)C1=O 409053861 RDABOPCHVJOTCX-BOPFTXTBSA-N 599.830 4.910 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@H](C)C(=O)OC)c(Cl)c1 409290321 LBGAIWHMGVZIQP-LLVKDONJSA-N 527.202 4.851 30 40 KJEB CCOC(=O)COc1ccc(Cl)cc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409307438 UQZUJYUWLFQGMH-UHFFFAOYSA-N 520.811 4.934 30 40 KJEB NC(=O)COc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(Br)cc1[N+](=O)[O-] 409333465 PNTKAARIRDPFDM-UHFFFAOYSA-N 607.259 4.624 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1cc(C)c(C)cc1Br 409366330 ZXLORJGWGSIKKT-UHFFFAOYSA-N 528.476 4.813 30 40 KJEB COC(=O)[C@H](C)Oc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 1531383817 QSGLBBWILKADSF-ZXSUQFSISA-N 506.356 4.649 30 40 KJEB C[C@H](CN(C)C)Oc1ccccc1NC1=C(Cl)C(=O)C(Nc2ccccc2O[C@H](C)CN(C)C)=C(Cl)C1=O 1670304 PPHONBLULYWVTO-QZTJIDSGSA-N 561.510 4.921 30 40 KJEB Nc1c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccc(Br)c1 2250136 DOUXTPCCMHXXJO-OKCVXOCRSA-N 513.399 4.784 30 40 KJEB COc1ccc([C@@H]2C(C(C)=O)=C(Nc3ccc(Br)cc3)C[C@@](C)(O)[C@@H]2C(C)=O)cc1OC 8426573 SAZZPPPVSSVQOI-UBFVSLLYSA-N 502.405 4.865 30 40 KJEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1 97954583 YJINIVHWFNYPQY-WHEQGISXSA-N 532.574 4.547 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OC 97969470 GZAIMTNOJXSGSC-JOCHJYFZSA-N 552.605 4.745 30 40 KJEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 101304925 KKAZFVIEWNRIHM-CHPFSRKTSA-N 513.040 4.976 30 40 KJEB C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1Br 205815050 QOSXMZBPVHRDGH-LFIBNONCSA-N 544.265 4.825 30 40 KJEB COc1cc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc(Cl)c1OCc1ccccc1C#N 408566055 MRTZVOHXNBQEHE-SIJZCSJPSA-N 544.995 4.854 30 40 KJEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 408595106 KODMFICWGYLBFW-UHFFFAOYSA-N 540.649 4.725 30 40 KJEB CCOc1cc(/C=C2\SC(=O)N(C)C2=O)cc(I)c1OCc1ccccc1C#N 408806586 AHYUANCSFPQBEC-ZDLGFXPLSA-N 520.348 4.807 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Br)c3OCC#N)c(=O)n2[C@@H]1c1ccccc1Cl 408821497 IGAUSQAISFXCAY-XQJRBFNUSA-N 607.313 4.770 30 40 KJEB C=CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)cc1I 408938403 HSAKQMKQZQYENZ-VMOHIOPYSA-N 762.791 4.844 30 40 KJEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N(CCCOC)C2=O)cc(I)c1OCC(=O)O 408938726 SAXLOMDJKVQATG-CIYOPZFMSA-N 596.443 4.794 30 40 KJEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(C)cc1 409135588 RJYGFACYZKJBLQ-UHFFFAOYSA-N 512.031 4.707 30 40 KJEB COC(=O)[C@H](C)Oc1c(I)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409293501 YTJVCPHDDTWKSG-ZDUSSCGKSA-N 642.288 4.892 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409300245 VJVKARACMVFDQN-HNNXBMFYSA-N 560.445 4.686 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(N)=O)c(Cl)c1 409325425 YLYSWEZVRCRESY-UHFFFAOYSA-N 526.218 4.555 30 40 KJEB COC(=O)COc1c(OC)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)c1Cl 409405847 WBMKDVODAXVCFW-UHFFFAOYSA-N 556.800 4.922 30 40 KJEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Br)c1OCc1ccc2c(c1)OCO2 409409428 VEHMNQDFPYACFN-WZBLMQSHSA-N 604.251 4.669 30 40 KJEB CC(C)OC(=O)COc1ccc([N+](=O)[O-])cc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531186348 UXJQTOZVQGGPPI-ZRGSRPPYSA-N 545.390 4.577 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)C(=O)OC)c(OCC)c1 1531339493 QHAQODSUFVGITE-ZXSUQFSISA-N 530.419 4.723 30 40 KJEB C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)Cc2ccsc2)cc1 1777699088 SFPYRFRNYALLHS-UHFFFAOYSA-N 545.126 4.916 30 40 KJEB COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccccc1OCc1ccccc1C#N 661493 PFHKXNPCTUXDLU-OEAKJJBVSA-N 517.994 4.938 30 40 KJEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(Br)c1)c1ccc(Br)cc1 1458600 UVIFTBMLBBMDEP-NRFANRHFSA-N 564.274 4.512 30 40 KJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)cc1 8857801 PVYDFKUYVPIMNL-MHZLTWQESA-N 522.642 4.563 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OCC 20280719 INSFIEHGVFYDKZ-SANMLTNESA-N 510.631 4.801 30 40 KJEB CCc1ccc(S(=O)(=O)/N=C2/S[C@@H](CC(=O)Nc3ccccc3C)C(=O)N2C2CCCCC2)cc1 33453020 KGAZVFGQCONKII-GYRUEZOASA-N 513.685 4.908 30 40 KJEB CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)ccc1OC(C)=O 100597734 HQLJLVLEXXBWRQ-WTYVLRPYSA-N 535.593 4.562 30 40 KJEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 101293869 MLUZXAGQWAOXCX-ZHHPLPSFSA-N 522.399 4.722 30 40 KJEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl 101311975 OPILNFQWSLJPDR-FPLTVGJZSA-N 584.547 4.731 30 40 KJEB CN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1 103764078 YOSVQSVTFGUYGH-YDZHTSKRSA-N 558.623 4.960 30 40 KJEB COc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3[C@H]3C=C(C(=O)c4ccccc4)C=CN23)cc1Br 150450729 KUZZJWVGOBAOQL-ZDEZRRDYSA-N 628.435 4.744 30 40 KJEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])cc1Br 408590279 ONUMBLLOJROXQD-NWAJEPAYSA-N 502.324 4.583 30 40 KJEB COc1ccc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)N=c3s/c(=C\c4cn(CC#N)c5ccccc45)c(=O)n32)cc1 408830352 PEHFYRONARIPMP-DDIUQFJASA-N 587.705 4.978 30 40 KJEB C=CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccc(OCCCC)cc3)C2=O)cc1OC 408894353 CERDZKVQCYJSMJ-UYRXBGFRSA-N 529.387 4.868 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 408914034 XDILDNCCGUCPDD-YDZHTSKRSA-N 531.496 4.716 30 40 KJEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1OCC 408916294 BEVKGRTZDAHEGB-XDHOZWIPSA-N 564.357 4.847 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(OC)c(OCc2ccccc2F)cc1Br 408959019 XYAYWHBYMHQSSE-JQHASYOZSA-N 701.546 4.696 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1OCc1ccc(C)cc1 409073705 XADUNUGQKQPOQN-BUVRLJJBSA-N 527.533 4.886 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OC)c1OCc1ccc(F)cc1 409073812 NNNPKWLSESNRNX-BUVRLJJBSA-N 544.535 4.595 30 40 KJEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)cc1OC 409194755 QPBONSITQYXPNL-XDHOZWIPSA-N 528.989 4.763 30 40 KJEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(Br)cc3)c(OC)c2)SC1=S 409267491 VZXDOFWMXLWOEB-UNOMPAQXSA-N 519.442 4.862 30 40 KJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccc([N+](=O)[O-])c3OCC(=O)OC(C)C)cc12 409280113 APUKXVXELJSWOD-UHFFFAOYSA-N 556.531 4.939 30 40 KJEB COC(=O)[C@H](C)Oc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1Cl 409296870 JLGNPAOQKVFNPH-ZDUSSCGKSA-N 520.811 4.932 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl 409348740 PAZPKYAINGKJKR-CQSZACIVSA-N 548.452 4.779 30 40 KJEB CCOc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(=O)O 1531114758 HPKUUJXRDSLIIK-RAWMCFOBSA-N 536.810 4.854 30 40 KJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc(Br)c(O)c([N+](=O)[O-])c1 1531131603 UHFKTYVSLWJFQN-AFPJDJCSSA-N 524.169 4.715 30 40 KJEB C=C(C)Cc1c(OCC(=O)Nc2ccccc2C(N)=O)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13 8764478 WZZAZRFTSCYLBI-UHFFFAOYSA-N 516.557 4.827 30 40 KJEB biogenic COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3OC)C(=O)N2Cc2ccccc2OC)cc1 12623472 LESWHJWIPZBAEV-CSGLMTGXSA-N 505.596 4.873 30 40 KJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc(OCCOc2ccccc2C)cc1 20219540 YGQDZIOFUVQDNA-HHHXNRCGSA-N 518.610 4.966 30 40 KJEB CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC 97969413 UOIZYWRRBFVHFY-CHJDUVSTSA-N 578.706 4.888 30 40 KJEB CN(C)CCCOc1ccc(NC2=C(Cl)C(=O)C(Nc3ccc(OCCCN(C)C)cc3)=C(Cl)C2=O)cc1 104354750 XWAYEQAROIFQRP-UHFFFAOYSA-N 561.510 4.924 30 40 KJEB O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1 144931269 NCEHACHJIXJSPD-FQEVSTJZSA-N 513.373 4.592 30 40 KJEB CC(C)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 226452696 XGAFBAQJDBRSKW-MUFQVURISA-N 557.738 4.547 30 40 KJEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc24)C(C(=O)OCC)=C(C)N=3)cc1 408726258 MOWKMRFSLAUMPB-RFZPLYKNSA-N 540.641 4.525 30 40 KJEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OCC 408979916 DJXNXTOHXLGOFQ-ZUXOAJPSSA-N 599.108 5.000 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1ccc(C(=O)O)cc1 409286006 YFEYXTRECCLBCE-UHFFFAOYSA-N 537.326 4.535 30 40 KJEB CC(C)OC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409290245 RSPOAPLEOZHFBO-UHFFFAOYSA-N 526.505 4.931 30 40 KJEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCc1cccc(C)c1 409353982 VZMJZFIRTXXDIY-UHFFFAOYSA-N 555.372 4.875 30 40 KJEB C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc24)C(C(=O)OCC)=C(CCC)N=3)c2ccccc21 409388677 NDSNRIBYPVPMEF-IQKFOVTFSA-N 593.705 4.643 30 40 KJEB CCOc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(=O)OC 1531163276 SXEYQCCRDGUYMG-PPDIBHTLSA-N 642.288 4.894 30 40 KJEB C#CCOc1c(Cl)cc(/C=N/n2c(CCCC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531263546 XJBSGGMINYUCDZ-DHRITJCHSA-N 517.767 4.957 30 40 KJEB C#CCOc1c(Br)cc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531312366 VNBISLAWDBZCMM-WYMPLXKRSA-N 548.191 4.676 30 40 KJEB CCCCCN1C(C(=O)c2ccccc2)=C(NC(=O)COc2ccc(OC)cc2)c2ccccc2S1(=O)=O 2385361 PTYYBQNAOGCDMJ-UHFFFAOYSA-N 534.634 4.636 30 40 KJEB CCOc1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[N+](=O)[O-])cc1OC 12529333 SQRQUIAZSYSKQY-ZVHZXABRSA-N 504.952 4.902 30 40 KJEB COc1cc(/C=N/Nc2nc(Cl)c(Cl)cc2Cl)ccc1OCC(=O)N1C[C@@H](C)O[C@H](C)C1 25422871 ZVSHFQAOKNLIOC-CZHUAYJMSA-N 501.798 4.511 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccc([N+](=O)[O-])c4)[C@H]3c3ccc([N+](=O)[O-])cc3)c2c1 59091347 YSHWNMDMRIJXLK-RUZDIDTESA-N 542.504 4.814 30 40 KJEB COc1ccc(/C=N\OCc2nc3c4c(ncn3n2)Oc2cc(O)ccc2[C@@H]4c2ccc(OC)c(OC)c2)cc1 97965902 HIDOHKBDJZRSNL-NWYRMIJBSA-N 539.548 4.692 30 40 KJEB Cc1cc(Br)cc(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 101313315 SCXVLXUGVQSGNY-ZRIREXGXSA-N 622.607 4.803 30 40 KJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1 102609602 YTJMVMHTMNMZCU-YDJIHCHBSA-N 536.264 4.975 30 40 KJEB COc1cccc([C@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1 102884257 YPXDDXXYYZKDRA-QMMFTLRZSA-N 556.659 4.727 30 40 KJEB CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1 150385247 DBQSZZQIHPBVJB-WUWDYQJCSA-N 710.779 4.605 30 40 KJEB C=CCOc1c(I)cc(I)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(C)cc1)C(C(=O)OCC)=C(C)N=2 150494003 MLSWOIMBTTVNHI-QCHPHUCNSA-N 726.374 4.881 30 40 KJEB CCOc1cc(/C=C2/SC(=Nc3cccc(Cl)c3)NC2=O)cc(Br)c1OCC(=O)O 408749787 UIGALOIMOXNWFU-LZYBPNLTSA-N 511.781 4.856 30 40 KJEB COC(=O)C1=C(C)N(c2ccc(Cl)cc2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C)c(C)c3)o2)C1=O 408874641 CYPHQFMHMDVJKQ-ZVHZXABRSA-N 547.995 4.682 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2ccc(Cl)cc2Cl)o1 408941777 CZLXVTLAUFASEB-OALKCWSRSA-N 603.459 4.774 30 40 KJEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1 409208242 BFZKBVYBIMDUEE-MFKUBSTISA-N 573.577 4.762 30 40 KJEB COCCCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(I)c2)C1=O 409240960 VTFXOSJXYRAEKS-UDWIEESQSA-N 534.375 4.815 30 40 KJEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c(Br)cc1O[C@H](C)C(=O)O 409294069 KYEHFJFDWPIKFB-GFCCVEGCSA-N 567.234 4.617 30 40 KJEB COC(=O)COc1c(Br)cc(Cl)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409403274 HOLRKEXEKYQWDD-UHFFFAOYSA-N 526.774 4.913 30 40 KJEB CCOC(=O)[C@@H](C)Oc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 1531197206 GRBYGQAZTCJNAT-NODVXYSWSA-N 530.419 4.678 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1O[C@H](C)C(=O)OCC 1531332185 MBFKZCUJMJGHKE-TXMABLNQSA-N 543.462 4.780 30 40 KJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 9994127 BEPPTTLSGRKZGL-AREMUKBSSA-N 506.643 4.602 30 40 KJEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 16734146 MEACLZBRDMARPR-RUZDIDTESA-N 513.034 4.820 30 40 KJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20219759 YRFISNQHCZTCMR-MHZLTWQESA-N 522.642 4.563 30 40 KJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2cccc(Br)c2)cc1 20229267 TZKANLBQTMYQMY-JOCHJYFZSA-N 501.421 4.768 30 40 KJEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCC5CCC(C(=O)O)CC5)CC[C@]4(C)[C@H]3CC[C@@]21C 70692025 MUJURHRNYCAJHF-ZSNKUDKNSA-N 524.702 4.693 30 40 KJEB biogenic C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C 97951549 IRCJMNDDUHVDHQ-OAQYLSRUSA-N 549.561 4.802 30 40 KJEB COc1ccc(OC)c(NC(=O)C[C@@H]2S/C(=N\c3cccc(S(=O)(=O)N(C)C)c3)N([C@@H](C)CCC(C)C)C2=O)c1 97981974 DBZQEMUPSJVFCJ-RGUMEZQHSA-N 590.768 4.739 30 40 KJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4cccc(OC)c4o3)[C@@H]2c2ccc(OC)cc2)nc1C 98046644 ITOZZPIUYQSKLY-FQEVSTJZSA-N 534.546 4.784 30 40 KJEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@H]3c3ccc(O)cc3)sc2c1 102563364 WLTDYWLFXFAPIV-SBXHHDGASA-N 530.558 4.798 30 40 KJEB COc1cc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2CCCN(C)C)ccc1O 102925324 CAFIJGLDCUVXST-DFXXOVSGSA-N 530.621 4.662 30 40 KJEB CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)O)[C@@H](O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C 118921704 QMTROCXDTJEAQE-FXMHYHJJSA-N 550.696 4.830 30 40 KJEB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cc([N+](=O)[O-])ccc4OC)C(=O)[C@@H]3[C@@H]3C=C(C(=O)c4ccccc4)C=CN32)cc1Br 150497703 FTMLBIIOMKQJTL-QZQBRAAYSA-N 658.461 4.752 30 40 KJEB Cc1cc(N=C2NC(=O)/C(=C/[C@H]3C(=O)NC(=S)N(c4ccc(Cl)cc4)C3=O)S2)cc(C)c1Br 408752574 BVFUKWSFBUHTMW-HVVQPJKBSA-N 563.886 4.518 30 40 KJEB C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4Cl)cc3)C2=O)cc1OC 408824138 HEVPZILHJCVESE-PXLXIMEGSA-N 516.937 4.606 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCc2cccc(C)c2)c(OC)c1 408939576 BKDCTAFTRRENNM-MCZUBNKPSA-N 697.583 4.866 30 40 KJEB C=CCOc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC)c(OCC)c1)C(C(=O)OC)=CN=2 408951556 UNLNHLURAHJODO-NTJADAFJSA-N 570.667 4.534 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)cc(OC)c1OCc1ccc(F)cc1 408952324 NYMYRBPLVMWHQB-KAXZEMDMSA-N 748.546 4.538 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1 408984994 KAAXBEWMRPJKQQ-CWJUKMOQSA-N 720.598 4.635 30 40 KJEB C=CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1OCC 409242712 SPNHFPPWCYLOOC-DEDYPNTBSA-N 594.427 4.938 30 40 KJEB Cc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(C)n1-c1ccc(OCC(=O)N2CCOCC2)cc1 409293879 JRQSBZACVNYLKD-UHFFFAOYSA-N 567.690 4.972 30 40 KJEB CCOC(=O)COc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Br)cc1[N+](=O)[O-] 409303956 IPVZXKQQLNYDEP-UHFFFAOYSA-N 596.232 4.777 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1c(C)cc(Br)cc1C 409351996 XRTAXPGYULZKBG-UHFFFAOYSA-N 514.449 4.504 30 40 KJEB COc1ccc2occ([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C/c3cc(OC)c(OC)c(OC)c3)C5=O)c(=O)c2c1 1081801548 OMRBAWWTYSYGJQ-DMYCNYMVSA-N 556.523 4.885 30 40 KJEB CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12C(=O)N1c3c2cccc3[C@@](C)(c2ccccc2)CC1(C)C 2441270 JBWSQPIYTRZHBV-FIRIVFDPSA-N 512.606 4.530 30 40 KJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(O)cc2)nc1C 9329489 OGIHVGYFAANJMO-FQEVSTJZSA-N 508.552 4.514 30 40 KJEB C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C 14133874 KHRXRQVATVBGRD-SFHVURJKSA-N 505.069 4.740 30 40 KJEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nc(=Nc4ccccc4)nc(N4CCOCC4)[nH]3)c2C#N)C1 408544398 STFOAGBFWFBXFR-SFHVURJKSA-N 563.753 4.689 30 40 KJEB COc1cc(/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)cc(I)c1OC(C)=O 408763548 PPGHHHHIVVMWFH-SXGWCWSVSA-N 573.206 4.879 30 40 KJEB CC(=O)Oc1c(I)cc(I)cc1/C=N/NC(F)(F)C(F)(F)C(F)(F)F 409030510 GAEVLPBMVUSMKM-LKNXVUQUSA-N 597.994 4.535 30 40 KJEB COC(=O)[C@H](C)Oc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1Cl 409285201 WPODEUSUUSSCCJ-ZDUSSCGKSA-N 506.784 4.758 30 40 KJEB COC(=O)COc1c(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(Cl)cc1OC 409287427 VEWJDCVQIXEFMK-UHFFFAOYSA-N 547.951 4.914 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC(=O)O 409318052 SSQHFCMOWFFDHU-LBPRGKRZSA-N 537.208 4.781 30 40 KJEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCc1ccc(F)cc1 409344902 LLCJBLZMPVKZHS-UHFFFAOYSA-N 559.335 4.706 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(I)cc2)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409350932 UWJRATIWWNCZFL-AWEZNQCLSA-N 581.867 4.944 30 40 KJEB O=C(O)COc1c(Br)cc(Cl)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409408690 ZBMQXGQDRAHZIF-UHFFFAOYSA-N 512.747 4.825 30 40 KJEB COc1ccc2cc([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C/c3ccccc3OC)C5=O)c(=O)n(C)c2c1 1081801637 FHYZVPUKCTVRIA-HMHIXTCJSA-N 509.514 4.613 30 40 KJEB COc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc(I)c1OC 2772284 UZLUMUGSKJKKOI-JOCHJYFZSA-N 540.357 4.957 30 40 KJEB Cc1cc(C(=O)Oc2ccc(/C=N/Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)cc2)ccc1[N+](=O)[O-] 8386972 RCJSCTQOWDRXDE-VUTHCHCSSA-N 544.616 4.734 30 40 KJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OC)c(OC)c2)c(C)c1 16701148 HIPLGAIRJAMIFJ-AREMUKBSSA-N 510.631 4.721 30 40 KJEB Cc1c(/N=C/c2ccc(Sc3nc4ccccc4c(=O)n3C)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C 100271071 BNBVKLHWTYJKHE-LQKURTRISA-N 526.578 4.541 30 40 KJEB Cc1ccccc1NC(=O)C[C@@H]1S/C(=N/S(=O)(=O)c2ccc(Br)cc2)N(c2ccccc2)C1=O 100972928 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4.992 30 40 KJEB O=C(COc1ccc(/C=C2/S/C(=N/Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1)N1CCOCC1 409157222 URVJZTHTUNMULT-VDHWCBMGSA-N 527.646 4.597 30 40 KJEB COC(=O)COc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1OC 409308494 XUIVBQUXMHCTJL-UHFFFAOYSA-N 517.925 4.906 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)OC)c(OCC)c1 409315626 KAVJWKVRELWYPF-UHFFFAOYSA-N 536.810 4.598 30 40 KJEB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccccc2)[C@@H]2C(=O)N(c3sc4c(c3C#N)CCC4)C(=O)[C@H]12 409334737 MCOSAYFJBLBFIU-IWRQBJDLSA-N 506.583 4.939 30 40 KJEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Br)c(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 409342758 HHDVEPOLJQJOGH-UHFFFAOYSA-N 574.185 4.997 30 40 KJEB C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1sc2c(c1C(=O)OCC)CCCC2 409350278 RMTMQOHVTUFAME-UHFFFAOYSA-N 553.710 4.550 30 40 KJEB COc1ccccc1NC(=O)COc1ccc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OC 409380660 PFOFIBVQRHPDFT-UHFFFAOYSA-N 516.594 4.765 30 40 KJEB C=CCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1I 409383253 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619.122 4.957 30 40 KJEB C#CCN1C(=O)S/C(=C\c2cc(I)c(OCC(=O)Nc3ccc(F)cc3)c(OCC)c2)C1=O 100236387 PKPWNBZTDWEBQJ-UNOMPAQXSA-N 580.375 4.516 30 40 KJEB O=[N+]([O-])c1ccc(N2CCN(c3ccc(/C=N/n4cnnc4SCc4ccccc4)cc3[N+](=O)[O-])CC2)cc1 100478064 NPFNOZWRBPDHHD-OGLMXYFKSA-N 544.597 4.596 30 40 KJEB COc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(I)c1OCc1ccccc1C#N 205706259 BGRVGVSACZIZMQ-KEBDBYFISA-N 592.411 4.738 30 40 KJEB CC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 408730955 WZNACZCNBKQKRG-JAYSWQADSA-N 563.035 4.712 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCc2ccccc2C#N)c(OCC)c1 408948496 KLWYPXAPCQFQSA-HJJWUPHOSA-N 678.142 4.710 30 40 KJEB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cc(Cl)ccc3OCc3ccccc3C#N)c2=O)=N1 409044686 HIQUSHSVPVZWHU-UQDCTOEPSA-N 570.070 4.902 30 40 KJEB Cc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1 409076115 XYFFXYSUXHDFJN-UHFFFAOYSA-N 556.036 4.914 30 40 KJEB COc1ccc(CN2C(=O)[C@](NC(=O)c3ccc(OC)c(OC)c3)(C(F)(F)F)C(C(=O)c3ccccc3)=C2C)cc1 1886392 GBVYZFDFHRRMQU-LJAQVGFWSA-N 568.548 4.943 30 40 KJEB O=C1C(NS(=O)(=O)c2ccc(Cl)cc2)=C([n+]2ccc([C@H]3CC=CCC3)cc2)C(=O)c2ccccc21 6115898 SQTNVDHCRYFCLM-SFHVURJKSA-O 506.003 4.678 30 40 KJEB COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)c(OC)c1 35164154 JSHCBMHEJSQIKT-VWLOTQADSA-N 502.523 4.608 30 40 KJEB CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1 97955195 DCHHFRWCCWYDEC-JLCFBVMHSA-N 534.590 4.743 30 40 KJEB CCOc1ccc(CCNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(Cc3ccccc3)CC2)cc1OCC 98000337 CIHQOEUFNNCSCC-MHZLTWQESA-N 578.717 4.715 30 40 KJEB CCc1ccccc1N(S(=O)(=O)c1nc(C)c(Cl)c(C)c1C#N)S(=O)(=O)c1nc(C)c(Cl)c(C)c1C#N 98005890 FLXQHCKUWAHAMK-UHFFFAOYSA-N 578.503 4.907 30 40 KJEB C#CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 98045921 NPJAVYXEVSMVJR-PDUUCECCSA-N 629.532 4.719 30 40 KJEB O=C(C1=C[C@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1 101064587 UAWCVSWZTNHWJU-ASDGIDEWSA-N 571.402 4.966 30 40 KJEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)ccc1OCCC(C)C 102556332 ISMKJJHVTORTJI-UUALVTFQSA-N 539.625 4.740 30 40 KJEB COc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OC 102718755 MIHKCRYRKICNKM-MIOXIQPJSA-N 544.648 4.965 30 40 KJEB C#CCOc1c(I)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OCC 103848470 OXWZDSLNEXYGDU-LDADJPATSA-N 522.339 4.733 30 40 KJEB C#CCOc1ccc2ccccc2c1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1Cl)C(C(=O)OCC)=C(C)N=2 408834123 LAWTUCWCMPIUAP-CMISJSSVSA-N 543.044 4.617 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCc5cc(OC)ccc5OC)cc4)c(=O)n32)cc1 408850606 PGVZHWYWSBSFBR-HZHHUVPKSA-N 626.731 4.959 30 40 KJEB CCOC(=O)COc1ccc(Br)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531385711 YBSNJQNLYCWNSR-JFLMPSFJSA-N 506.356 4.650 30 40 KJEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCOC)cc1OC 5918834 VIMZWVGSEJMSME-QYBDOPJKSA-N 509.599 4.812 30 40 KJEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(I)cc1 14133340 SFAZKJZXVHLPSZ-UHFFFAOYSA-N 520.396 4.687 30 40 KJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OC)c(OC)c2)cc1Cl 16733683 ZHAOZXSCLSVJCH-XMMPIXPASA-N 517.022 4.676 30 40 KJEB COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc([N+](=O)[O-])c1O 95201983 NYIZKFODZBTVMQ-CMJOXMDJSA-N 512.584 4.931 30 40 KJEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(I)c(O)c(OC)c2)C1=O 100377804 DIGXHBTVUSHPMT-WJDWOHSUSA-N 523.348 4.549 30 40 KJEB C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C2=C(N=3)c3ccccc3CC2)c1 104658297 ADRQTHZQJNVKPM-PYCBVSLESA-N 536.653 4.901 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 108950708 YUOYKRTXVIVHSA-KRWDZBQOSA-N 514.051 4.585 30 40 KJEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118918495 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CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4sc5c(c4C#N)CCCC5)c3C)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 408994644 IIAYWSPDPUDNMX-ZTJHJZSNSA-N 626.760 4.747 30 40 KJEB C=CCOc1c(Br)cc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)cc1Br 409061102 VGIRGOLOFQDSHW-UNOMPAQXSA-N 596.297 4.933 30 40 KJEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(I)c1OC 409280948 LLUBVQZHDQYLMA-UHFFFAOYSA-N 556.198 4.616 30 40 KJEB CCOC(=O)COc1c(Br)cc(Cl)cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O 409284540 USZAKFJRWRCLGU-UHFFFAOYSA-N 557.626 4.707 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@H](C)C(=O)OC)c(OCC)c1 409326961 PBNDXELGAGHPEM-CQSZACIVSA-N 550.837 4.986 30 40 KJEB CC(C)OC(=O)COc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1I 409401597 DLQBCGMVOCKUBY-UHFFFAOYSA-N 567.383 4.881 30 40 KJEB CCCCCCCCOc1ccc([C@H](CC(N)=O)c2oc(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)cc(=O)c2O)cc1 604405492 OSZMIDNFNXEWLT-CRRLPVGBSA-N 589.733 4.873 30 40 KJEB biogenic CC(C)(C)[C@H](NC1=NC(=S)N(CC#N)C12CCCCC2)[C@H](Oc1ccc(Cl)cc1)n1cncn1 8442447 GCRWITVFDLJINC-UXHICEINSA-N 500.072 4.739 30 40 KJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1OC 19892245 OVAAZESDHZPRSU-NGOKVRLYSA-N 521.610 4.654 30 40 KJEB Fc1ccc(COc2ccc(Br)cc2/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1 100415467 YRBQZTMKZUZIOA-LQKURTRISA-N 540.441 4.999 30 40 KJEB COc1cc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2Cc2cccnc2)cc(OC)c1OC 102505854 BRKAGFMCNCWJPJ-CJJGVWJISA-N 532.593 4.825 30 40 KJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1 102881514 KMIVXPAAWZQEBF-AYWGPLOBSA-N 532.574 4.957 30 40 KJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(Cl)cc2)nc1C 102924946 NODCFKVXJGZSKJ-LFVOPCPISA-N 512.971 4.835 30 40 KJEB C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc24)C(C(=O)OCC)=C(C)N=3)c1 105500134 REFFIXOUZXIZFP-ZYSRDMNZSA-N 540.641 4.525 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4oc(C)c(C)c4C#N)c3C)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 107605248 RUUUBOZLYRZOGD-CCVBWGSMSA-N 599.669 4.504 30 40 KJEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCOC(C)C)cc1 408702900 UUDJEMMFFPHAHP-OAQYLSRUSA-N 516.388 4.629 30 40 KJEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc(Br)c1OCc1ccc(Cl)cc1 408724860 MGAHDOXVIGELJS-JHDIPIASSA-N 515.791 4.831 30 40 KJEB COc1cc(/C=C2/SC(=Nc3ccccc3I)NC2=O)cc(I)c1O 408748556 FAKHRQDAGIYIHI-RIYZIHGNSA-N 578.169 4.502 30 40 KJEB COc1cc(/C=C2/SC(=Nc3cccc(I)c3)NC2=O)cc(I)c1O 408749237 LYTWXNHQUIKNFB-VGOFMYFVSA-N 578.169 4.502 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(F)cc1 408799897 JDLIHTZGIXKBQM-VEOZPNHKSA-N 695.510 4.590 30 40 KJEB COc1cc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc(Br)c1OCc1ccccc1 408828663 IMVLNNBJSJKZMN-ZMOGYAJESA-N 534.388 4.566 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC#N)c(I)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 409036345 VTDFHLYNHLOPGP-VVNKCDPRSA-N 799.425 4.706 30 40 KJEB COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Br)c1OC 409287392 UTIIXYSFQMQUQG-UHFFFAOYSA-N 509.198 4.944 30 40 KJEB COC(=O)[C@H](C)Oc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 1531385326 GMSUQYGJTRBELT-FYDYWCEBSA-N 551.353 4.557 30 40 KJEB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3ccc(C#N)cc3)n2-c2ccccc2)c1 3259953 NRXWDWUAEIEWBT-UHFFFAOYSA-N 531.663 4.811 30 40 KJEB COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc(Cl)c1OCc1ccccc1 8492637 IXLXLAIJXYMRCH-OGLMXYFKSA-N 508.026 4.759 30 40 KJEB Cc1nn(CCC#N)c(NC(=O)c2ccc(Cl)cc2Cl)c1[P@@](=O)(Nc1ccc([N+](=O)[O-])cc1)N1CCOCC1 8686147 WRAKMRLCVVYPCQ-LDLOPFEMSA-N 592.380 4.835 30 40 KJEB O=[N+]([O-])c1ccc(-c2ccc(/C=N\Nc3nc(Nc4ccc(F)cc4)nc(N4CCOCC4)n3)o2)c(Cl)c1 8872968 MBODMCXXVMONRP-VYYCAZPPSA-N 538.927 4.859 30 40 KJEB CCC[C@H](C)N1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N\c1ccc(OC)cc1 12650393 CEDYVZXBTXBRFW-QAVUCBSXSA-N 500.577 4.761 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(CC)CC)cc1OC 20329866 QSEIILIHYKGDDK-WINIVTDRSA-N 522.642 4.728 30 40 KJEB C=CCOc1c(Cl)cc(/C=C2\SC(=S)N(NC(=O)c3ccc(OC)cc3)C2=O)cc1OCC 35111732 IQKZXQTXAQHAQB-UYRXBGFRSA-N 505.017 4.858 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2cccc(Cl)c2)nc1C 53332560 HPAQXLYRPODUHQ-FQEVSTJZSA-N 540.981 4.836 30 40 KJEB C=CCOc1ccccc1C(=O)[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3c(C)cc(C)cc32)[C@@]12C(=O)Nc1ccccc12 70701158 BESOFPWRKYKTTO-OTJXKMDISA-N 533.628 4.883 30 40 KJEB biogenic CCCCCCCCCCCCCCCC(=O)Nc1cc2c(C)cc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 77293270 XDIAFMWEZYIYBM-XLACBCRZSA-N 591.742 4.700 30 40 KJEB in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCc3ccccc3C#N)c(=O)n2[C@H]1c1ccccc1Cl 408824576 REESXWFDXBSKON-FUFNRSNVSA-N 600.096 4.911 30 40 KJEB C#CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1I 408834739 VDDKRBCTNIRNGT-XXMKCSCWSA-N 768.411 4.807 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)c(OCc2ccccc2F)c([N+](=O)[O-])c1 408939747 BNRXXRGVCNPLMI-MOGAVHOMSA-N 716.517 4.596 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)ccc1OCc1ccc(F)cc1 408955813 QVWJAMVYFAMVIS-CFXZTRMJSA-N 671.520 4.688 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2cc(OC)c(OC)cc2Br)C1=O 409053518 KOXRPSQFXYDEFO-ZDLGFXPLSA-N 552.830 4.981 30 40 KJEB O=C(COc1cccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c1)N1CCOCC1 409275989 NQOCHBUNSWZEJR-UHFFFAOYSA-N 542.979 4.583 30 40 KJEB C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2OC(=O)CCC(=O)NCCc1ccc(O)c(O)c1 504779659 YDMCLXDDLUXFDR-KNEFNAQZSA-N 523.670 4.980 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(Br)c1OCC(N)=O 1531277920 GBJNQEWDZAGHHA-NSKAYECMSA-N 570.669 4.664 30 40 KJEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)cc1O[C@@H](C)C(=O)O 1531382645 DGWFGTSRXSQMKQ-FYDYWCEBSA-N 522.355 4.569 30 40 KJEB C=CCOc1c(I)cc(/C=C2\NC(=S)N(c3ccc(OC)cc3)C2=O)cc1OCC 8399647 GIGKIVDWHYALTL-PDGQHHTCSA-N 536.391 4.526 30 40 KJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1OC 35163912 WVNYMFCPMHLNEG-XMMPIXPASA-N 506.486 4.572 30 40 KJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(OC)cc2)cc1C 97956868 KBSGPQBBDKUHJU-JOCHJYFZSA-N 534.590 4.903 30 40 KJEB O=C1C(=O)N(CCCn2ccnc2)[C@H](c2cccc(Br)c2)/C1=C(\O)c1ccc(Br)cc1 101100170 WUROREGJQQAKFM-YDJIHCHBSA-N 545.231 4.920 30 40 KJEB N#Cc1cc(NC(=O)CSC2=NC(N)=N[C@@H](c3ccccc3F)N2)ccc1Cc1ccc(NC(=O)CSC2=NC(N)=N[C@@H](c3ccccc3F)N2)cc1C#N 150426911 BDGPGEYVJVVFHQ-CZNDPXEESA-N 776.859 4.588 30 40 KJEB CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(Br)ccc3OCC#N)c(=O)n2[C@H]1c1ccc(Cl)cc1 163597513 RMAAMRSRKMRDDH-SQWSFHKJSA-N 626.838 4.659 30 40 KJEB CCOC(=O)COc1c(Br)cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OCC 408792812 LMOVKUVAMHIPGC-JOCHJYFZSA-N 556.409 4.531 30 40 KJEB C=CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(Cl)cc1)C(C(=O)OCC)=C(C)N=2 408812549 NIZJWBQQKOJLKZ-LJJBLSSYSA-N 573.896 4.779 30 40 KJEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1OCC 408837177 ZQFMMIQHXKNPPW-XKGHIZKOSA-N 546.689 4.633 30 40 KJEB C#CCOc1c(Br)cc([C@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1OC 409114376 JHRHEANYEMTDEU-HXUWFJFHSA-N 512.356 4.535 30 40 KJEB COC(=O)[C@H](C)Oc1c(Cl)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409303343 IJMNBPABRNMPSC-ZDUSSCGKSA-N 550.837 4.941 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(OCC(=O)OCC)c(OCC)c1 1531339381 LZHJTXXUUUQYRO-UVHMKAGCSA-N 642.288 4.939 30 40 KJEB O=C1/C(=C(/O)N=C(COc2ccc3nc(O)[nH]c3c2)c2ccccc2)C=C[CH]N1Cc1ccc(F)c(F)c1 1560411644 BMYUHUCYTWKADD-UHFFFAOYSA-N 515.496 4.945 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2cccc(Br)c2)nc1C 1458654 YQLSPTCRKDJEEP-MRXNPFEDSA-N 517.357 4.767 30 40 KJEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(C(F)(F)F)cc2)cc(OC)c1OC 18200361 DGTVLQHLZGIBGP-JLCFBVMHSA-N 500.477 4.738 30 40 KJEB CCc1ccc(S(=O)(=O)/N=C2/S[C@H](CC(=O)Nc3ccccc3C)C(=O)N2C2CCCCC2)cc1 33453024 KGAZVFGQCONKII-ZKZPFDSASA-N 513.685 4.908 30 40 KJEB COc1cc([C@@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1O 97939603 DDHPUECMFWLTQW-UPCLLVRISA-N 542.610 4.700 30 40 KJEB CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)OC)cc3)CC(=O)N2CCc2ccc(OC)cc2)cc1 97957787 QHWUZQLOAYKPEG-KTLMTBOJSA-N 589.670 4.862 30 40 KJEB CCC(COS(=O)(=O)c1ccc(C)cc1)(COS(=O)(=O)c1ccc(C)cc1)COS(=O)(=O)c1ccc(C)cc1 100272920 ONBDFMBZWWQABM-UHFFFAOYSA-N 596.745 4.525 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(OC(C)=O)c(OCC)c1 100588107 JXIQMHMJBDBEJA-PBBNMVCDSA-N 549.620 4.953 30 40 KJEB COc1ccc(/C=C2/S/C(=N\C(=O)c3ccccc3)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1 100848584 YGDFZNPHXYOMBD-QNOJPCQXSA-N 524.602 4.810 30 40 KJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1OCC 102893876 TTZZZJQFTDVFFJ-YREDKMEYSA-N 545.636 4.906 30 40 KJEB O=C(C1=C(O)C(=O)N(c2cccc(S(=O)(=O)N3CCOCC3)c2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1Cl 102909671 LJXBSYKHBDTQJN-XMMPIXPASA-N 573.454 4.797 30 40 KJEB COc1cc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)cc(Br)c1OCC#N 408720206 ZMYOWIOALWTXAH-RWPZCVJISA-N 555.412 4.864 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(Br)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 408861165 OMQLJNJMLWHKNU-DYCDSJFESA-N 658.530 4.740 30 40 KJEB C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1c(OC)ccc3ccccc13)C(C(=O)OCC)=C(CCC)N=2 408928083 WARUHZQLOHNACE-LBLGWMPZSA-N 566.679 4.752 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409043198 YCTNDTPJMGFOMG-CFPUELQSSA-N 823.662 4.813 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(OC)c1OCc1ccc(F)cc1 409062749 AFMQYWUBLDUBJW-OEAKJJBVSA-N 502.498 4.514 30 40 KJEB COC(=O)[C@H](C)Oc1c(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cccc1OC 409289427 MQEXTHWABZZKCP-KRWDZBQOSA-N 527.533 4.649 30 40 KJEB COc1cc(Cl)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1OCC#N 409300000 TVVDDALQGKRSAZ-UHFFFAOYSA-N 503.784 4.903 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC(C)C)c(OC)c1 409314266 SCQKRNGMPSQBLX-INIZCTEOSA-N 530.419 4.894 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OCC(N)=O)c(Cl)c1Br 409321330 FXOCKEHETYSRCI-UHFFFAOYSA-N 600.695 4.672 30 40 KJEB COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cc(OC)c(OC)cc3OC)CC(=O)O4)C2=O)cc1OC 604405388 RSSOIIOWYVJYHB-FBFXLOEOSA-N 518.518 4.787 30 40 KJEB biogenic CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)ccc1OCC(=O)N1CCOCC1 1531249431 IVDSULROHASXMV-KXVDBBMMSA-N 606.315 4.555 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1O[C@H](C)C(=O)O 1531289800 YSDOKXBZAIKDLM-CJCQAYSXSA-N 506.784 4.889 30 40 KJEB COc1cccc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(CCc3ccc(F)cc3)C3=C2C(=O)CC(C)(C)C3)c1 2405141 FKOSXNYKXCOCAV-SANMLTNESA-N 518.507 4.593 30 40 KJEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(COc5ccccc5)nc4c32)cc1OC 9215698 HPJZNQMYGGAJGA-DEOSSOPVSA-N 512.566 4.888 30 40 KJEB CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccncc2)c1 9541001 GLSWNPUBEKPKGT-SANMLTNESA-N 500.551 4.810 30 40 KJEB CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc(Br)c1O 9968647 VOJBLYMMHSKJRG-SIJSFFJVSA-N 501.377 4.784 30 40 KJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cc1C 9993777 QXRWQXGSRNKYRN-HHHXNRCGSA-N 506.643 4.818 30 40 KJEB COC(=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)c1ccccc1 70698053 PTNIEZIDVYVAQH-UFOCNTKASA-N 550.696 4.672 30 40 KJEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccc(Br)cc3)oc12 97966978 ZHIOHDBKXMCLGQ-HSZRJFAPSA-N 555.425 4.505 30 40 KJEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 102369370 ZLQRTIJPVQDPNA-CJJGVWJISA-N 503.599 4.970 30 40 KJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Oc3ccccc3)c2)c(C)c1 102930292 KJLATQVQXBAJBM-WGGXKBPPSA-N 542.632 4.940 30 40 KJEB C/C(=N\Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1[N+](=O)[O-])c1ccc2ccccc2c1O 102982407 SADPVNASTWVQCW-CVKSISIWSA-N 520.523 4.789 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@@H]1c1cccs1 408767178 DVCIOQNXNKPNDG-ZSJKCPIUSA-N 606.125 4.972 30 40 KJEB Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCc4ccccc4C#N)c(I)c3)C2=O)cc1 408768258 DHZSRNKNNLIATM-CIAFOILYSA-N 563.351 4.717 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\SC(=Nc3cc(C)c(C)c([N+](=O)[O-])c3)NC2=O)cc1OC 408817602 LWWPWZGSJUDDOU-GRSHGNNSSA-N 516.373 4.886 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccc3ccccc3c2)C(=O)NC1=S 408901917 IWBDKTRIBIHDTN-KGENOOAVSA-N 507.409 4.994 30 40 KJEB COc1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc(Br)c1OC 409143073 MSSVEMVEPPNSRB-YFLNJTSXSA-N 517.379 4.692 30 40 KJEB C=CCOc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1I 409283218 RJXONXLBXGFXLT-UHFFFAOYSA-N 538.183 4.773 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@@H](C)C(=O)O)c([N+](=O)[O-])c1 409302222 IDQIMUGNFHUGTC-LBPRGKRZSA-N 551.781 4.797 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)Nc2ccc(C)cc2)c(OC)c1 409302667 DRSWEJILMJWHGM-UHFFFAOYSA-N 549.425 4.938 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(OC)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 1531186507 VJVKARACMVFDQN-FINFLEPTSA-N 560.445 4.686 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)C(=O)OCC)c(I)c1 1531245287 YBCSBXBOBLKOIR-JUCPORTRSA-N 612.262 4.929 30 40 KJEB C=CCn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nc2scc(-c3ccc(C)cc3)c2c1=O 2627954 NMONDBWAYKAVDC-UHFFFAOYSA-N 503.605 4.925 30 40 KJEB C[C@@H](c1ccccc1)n1c(SCc2ccc(C#N)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 3286237 OAHOAKKIIHCAGO-NRFANRHFSA-N 545.690 4.739 30 40 KJEB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CC(C)(C)NC3(C)C)cc1 8881728 MOHKOXCQTMRLBC-UHFFFAOYSA-N 514.717 4.985 30 40 KJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OCC)c(OC)c2)cc1 16734441 QXXXICZGJWAHDM-AREMUKBSSA-N 500.551 4.832 30 40 KJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1C 19892478 SISMTDKROVXUFI-KMRXNPHXSA-N 505.611 4.954 30 40 KJEB C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 33857438 FNYUIIFEFKUZRR-UHFFFAOYSA-N 508.406 4.613 30 40 KJEB COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)/C(=C\c2ccc(OCC(=O)NCCc3ccccc3)cc2)C1=O 100275023 HOSCQHDURIYAEB-USHMODERSA-N 524.617 4.918 30 40 KJEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)ccc1OCc1ccccc1 102858363 FEZCCAWOLQHRMV-ONQGDUAMSA-N 529.593 4.856 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2cccc(OC)c2OC)nc1C 102861117 RXSGQFJMKMRRBX-JBCNATCCSA-N 552.605 4.589 30 40 KJEB O=S(=O)(N/N=C(/CC/C(=N/NS(=O)(=O)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 104098668 CGANCUHVZPBTQZ-ZUELCTOOSA-N 546.674 4.532 30 40 KJEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl 245229260 RZYBYTPFABIGER-XSQWVFLWSA-N 628.998 4.840 30 40 KJEB CC(=O)Oc1ccc(/C=C/C(=O)C[C@@H]2O[C@H](Oc3cc(OC(C)=O)c4c(c3)O[C@@H](c3ccc(OC(C)=O)cc3)CC4=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1 254003206 UGSIBMHKJDXJCF-FHIHVRJDSA-N 816.765 4.740 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 408695128 QFSSNNOKLROFKD-HZHRSRAPSA-N 519.554 4.705 30 40 KJEB CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(N(C)C)cc2)C(C(C)=O)=C(C)N=3)ccc1OCc1ccccc1 408729833 JLLFJVPUYYZLMK-OGMUYLFESA-N 567.711 4.868 30 40 KJEB CCOc1cc(/C=C2\SC(=Nc3ccc(OC)cc3)NC2=O)ccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 408753833 OFLOXAPPNOKEJH-UCQKPKSFSA-N 555.590 4.661 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)cc1 408831013 URHOKBGMZMIBER-PHJXOXRPSA-N 548.970 4.559 30 40 KJEB C=CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1Cl)C(C(=O)OCC)=C(C)N=2 408836126 ZJAWLJAGJNBXDA-CVGPFBNFSA-N 529.445 4.670 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 408911598 ODMWBDIPALYRHY-YDZHTSKRSA-N 531.496 4.716 30 40 KJEB C=CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@H](c1ccccc1OC(C)C)C(C(=O)OCC)=C(C)N=2 408946997 ZZRVBMAQDSNSEO-GTWFGUSFSA-N 553.080 4.804 30 40 KJEB CCOC(=O)COc1c(Br)cc(/C=C2/SC(=Nc3ccc(OCC)cc3)NC2=O)cc1OC 408953525 QHAPOGSEUXQWHZ-XDHOZWIPSA-N 535.416 4.690 30 40 KJEB C=CCn1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Br)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 408997884 OUTNODVKNKZDRJ-LWUPDDLQSA-N 562.489 4.702 30 40 KJEB 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 409035665 PWDWPSBRMOVKEK-CJIXEESDSA-N 706.011 4.730 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OCC)c1OS(=O)(=O)c1ccccc1 409067022 NJHALHXKMBEQOX-XQNSMLJCSA-N 567.019 4.901 30 40 KJEB C=CCn1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)N(CC)CC)=C(C)N=3)c2ccccc21 409109121 YAXFFTYOIBIYFM-ABBNRAPFSA-N 545.108 4.898 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O)c(Br)c1 409299103 PJGJLNMKDCYIOW-UHFFFAOYSA-N 530.014 4.834 30 40 KJEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)c1OCC(=O)O 409401685 FAIQOOFKQSKAHE-UHFFFAOYSA-N 522.355 4.570 30 40 KJEB COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(=O)O 1531100049 ZAFQPWMAFAQTCI-MRUKODCESA-N 567.234 4.573 30 40 KJEB C#CCNC(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)c1c(O)cc2c(c1O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C2 1547138621 DEJPZMKUECDEPL-GBXCKJPGSA-N 593.673 4.877 30 40 KJEB biogenic C=CC(=O)N1CCN(c2nc(OCCN3CCCCC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N 1569989252 XCJKUQVOWJDAQL-VWLOTQADSA-N 600.167 4.827 30 40 KJEB Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3cccc(/C=C\C(=O)c4ccccc4)c3)c(O)c12 4701267 YOSNYVQMEXJDJZ-DDXYLRNKSA-N 553.574 4.933 30 40 KJEB COc1ccc(C(=O)/C=C/C(=O)N(Cc2ccccc2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)c(O)c1 8685437 JKAGSVJDSVXETN-AJJDXVGUSA-N 527.621 4.754 30 40 KJEB 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)NCCc1ccc(O)c(O)c1 79221571 WGHFGHYPJUVVDL-HENNPWCBSA-N 694.866 4.589 30 40 KJEB biogenic C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(O)c(OCC)c2)nc1C 97956799 DFAFSSLYFMUJOO-HSZRJFAPSA-N 564.616 4.999 30 40 KJEB CCOc1cccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(OC)cc3)N(Cc3ccc4c(c3)OCO4)C2=O)c1 97960286 UGNABRPMKWZPQU-OJEZVBBGSA-N 533.606 4.983 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@@H]2c2ccc(OC)c(OC)c2)nc1C 102485027 RHBZBCJJXNTLTB-MOBKVPTQSA-N 552.605 4.589 30 40 KJEB CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(OC(C)=O)c(OC)c2)[C@@H](C(=O)c2ccc(OC(C)=O)cc2)N2c3ccccc3C=C[C@@H]21 102893598 QMHDHWVBSKKDIG-ZOBNFCAWSA-N 594.620 4.870 30 40 KJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2cc(Br)c(O)c(OC)c2)nc1C 102895157 CJOOJLUMZZTLQU-JNWDWPQPSA-N 615.458 4.665 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 106172458 BBHQJHYSLQCJPZ-OAHLLOKOSA-N 534.469 4.930 30 40 KJEB O=C([C@H](O)c1ccccc1)N1N=C(c2ccc(Br)cc2)C[C@]1(O)C(F)(F)C(F)(F)C(F)(F)F 408562808 CUJDIPGQCXBMLJ-WBVHZDCISA-N 543.233 4.641 30 40 KJEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3C)C2=O)cc1OC 408740606 HJEIKGRACLEOTI-OQLLNIDSSA-N 566.271 4.925 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OCC#N)ccc4ccccc34)c(=O)n2[C@H]1c1ccccc1OC(C)C 408938338 LMKKSWPEHBUPBZ-HDFSHUSISA-N 567.667 4.641 30 40 KJEB COC(=O)c1ccc(N=C2S/C(=C\c3cc(Br)c(I)o3)C(=O)N2C)cc1 408952663 MCHCQEMKXFCIQD-FWAMYBDSSA-N 547.168 4.667 30 40 KJEB CCOc1cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc(Br)c1OCc1ccccc1 409146982 UGEXQEGLWCXWPL-OAQYLSRUSA-N 528.399 4.891 30 40 KJEB COC(=O)[C@H](C)Oc1c(Br)cc(Cl)cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O 409285987 YECXPVUOWVHVRX-JTQLQIEISA-N 557.626 4.706 30 40 KJEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)c1O[C@H](C)C(=O)O 409299466 ZVIPBUKBXIDIHS-OAHLLOKOSA-N 528.403 4.949 30 40 KJEB COc1c(I)cc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)cc1I 409335616 KSFHFIKLCJYMKR-VCPBJOFHSA-N 568.199 4.779 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(O[C@H](C)C(=O)OC)c([N+](=O)[O-])c1 1531297219 PZYFTZIURCLHHI-SUZBBLJPSA-N 565.808 4.886 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(=O)OC)c(OC)c1 1531310101 RGKWBIHORSQYEZ-RPPGKUMJSA-N 581.261 4.707 30 40 KJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3C)cc2)[C@H]1c1ccc(OC)c(OC)c1 27988898 SGSGCGDHJKVQNP-HHHXNRCGSA-N 517.578 4.816 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 35362062 JVILWLCBMWENEF-QFIPXVFZSA-N 514.051 4.984 30 40 KJEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 59091461 HDKOTNUJDVUXKV-SANMLTNESA-N 555.543 4.692 30 40 KJEB CCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO 95875934 JEKWNQSRRXIGSA-UHFFFAOYSA-N 522.764 4.796 30 40 KJEB CCCCCCCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccccc2Cl)C(C(=O)OCCOC)=C(C)N=3)c2ccccc21 97947647 YYDKTNBPSRRURC-IECPXTFPSA-N 608.160 4.765 30 40 KJEB 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(Br)cc3)N2C=C1)c1ccccc1 101064563 HCCOQHFZWAOTQM-VCWDAVCJSA-N 597.421 4.556 30 40 KJEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl 101316075 AMXWQOKMCOAXLK-JLBSRVSVSA-N 534.284 4.600 30 40 KJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccco2)cc1OCC 102869308 XKWPELCPDFGZIV-CJJGVWJISA-N 519.550 4.860 30 40 KJEB C=CCn1c(SCC(=O)Nc2sc(C(=O)N(CC)CC)c(C)c2C(=O)OCC)nnc1-c1ccccc1OC 103072311 PCWAVMMLPAEABR-UHFFFAOYSA-N 571.725 4.899 30 40 KJEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc(I)c1OCc1ccccc1Cl 408723936 ARBNPAFBALRMSL-CXVMZAQKSA-N 562.791 4.673 30 40 KJEB C=CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1Cl)C(C(=O)OCC)=C(C)N=2 408829742 GBUZIHVLOKZBQK-CVGPFBNFSA-N 573.896 4.779 30 40 KJEB CCOC(=O)c1c(-n2c(C)cc(/C=N/N[C@@H](O)COc3ccc([C@@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)c2C)sc2c1CCCC2 408946835 IRJUSDWBVJBGOS-HXKWRVRTSA-N 693.823 4.732 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1O[C@@H](C)C(=O)O 409302851 LBVMOOGROWRDHP-ZDUSSCGKSA-N 551.235 4.998 30 40 KJEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)cc(Br)c1OCc1ccc2c(c1)OCO2 409350144 SSRGCOMMRQFFSO-UHFFFAOYSA-N 528.746 4.708 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(OC)c1OCc1ccccc1Cl 409371155 BHISROZJFINVGU-FYJGNVAPSA-N 506.942 4.911 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(OC)c1OCC(=O)OCC 1531332663 SCQLYOAWZZPQGF-UVHMKAGCSA-N 550.837 4.988 30 40 KJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(CC)CC)cc1OCC 9311994 YQCJYGWANILUKR-JLPDLQRYSA-N 522.642 4.571 30 40 KJEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1 19997225 LZVITOWNRWSVEP-NRFANRHFSA-N 509.817 4.947 30 40 KJEB FC(F)(F)C(F)(F)C(F)(F)O[C@@](F)(C(F)(F)F)C(F)(F)O[C@@](F)(C1=NCCN1)C(F)(F)F 97949761 NXKVBHDKZACZKV-NJGYIYPDSA-N 520.139 4.861 30 40 KJEB Cc1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2-c2ccccc2)cc1C 100989101 BJWJCORZYKGEHM-QPVKGUELSA-N 562.607 4.826 30 40 KJEB O=C(/C(=N/Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1)c1ccccn1)c1ccccn1 102934104 ZGXASIRCGNASCU-BYNJWEBRSA-N 536.957 4.538 30 40 KJEB CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OS(=O)(=O)c2ccc(Br)cc2)[C@H]1OS(=O)(=O)c1ccc(Br)cc1 150378819 RNFGBTHQHMLTGH-KTKTTYTDSA-N 720.410 4.545 30 40 KJEB COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCOC(C)C)cc1OC 170412012 LWZSRJVCRABERQ-JOCHJYFZSA-N 518.404 4.860 30 40 KJEB COC(=O)[C@]1(C#N)[C@H](c2ccc(OC)cc2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@H]21 247820047 HOGUAOHMZSOHRS-BVXNIFABSA-N 509.518 4.537 30 40 KJEB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@H]3C=C(C(=O)c4ccccc4)C=CN32)cc1Br 253488164 YOFZTKJFGWYBFW-HDLKCZAISA-N 583.438 4.836 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Br)c(OCc5ccccc5C#N)c([N+](=O)[O-])c4)c(=O)n32)cc1OCC 408936957 GKKWYAKNCUTUJZ-GTGQMDHASA-N 719.570 4.937 30 40 KJEB CCOC(=O)C1=C(Nc2ccc(OCC)cc2)S/C(=C\c2cn(CC(N)=O)c3c(CC)cccc23)C1=O 409123093 DWONOADGJZKOFX-HMAPJEAMSA-N 519.623 4.631 30 40 KJEB CCOC(=O)COc1ccc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc1I 409230941 HCGWMBSKEYLANW-SGFRRPFJSA-N 554.381 4.996 30 40 KJEB CCOC(=O)COc1c(Cl)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409277805 CDJWYSSAOFTYFL-UHFFFAOYSA-N 565.808 4.842 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)Nc2ccccc2F)c([N+](=O)[O-])c1 409282500 HEKIYFJKBBMOOS-UHFFFAOYSA-N 598.385 4.677 30 40 KJEB C=CCc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)N1CCOCC1 409301400 CGQJHRIDRCODKU-UHFFFAOYSA-N 606.601 4.939 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1O[C@H](C)C(=O)OCC 409318958 ZBSMXIYRWFOIAC-CYBMUJFWSA-N 565.808 4.886 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cc(C)c(C)cc1Br 409345704 NBJSQHANDQUEBA-UHFFFAOYSA-N 514.449 4.504 30 40 KJEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)cc(Br)c1OCc1cccc([N+](=O)[O-])c1 409360044 OJVVEZCSLLBWQK-UHFFFAOYSA-N 529.734 4.887 30 40 KJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccccc1OCc1ccc(Br)cc1Br 409407523 UHOLHMAAKDOZTL-MFRYECHYSA-N 530.216 4.932 30 40 KJEB C=CCc1cc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@H](C)C(=O)O 1531285322 RRBCINXCIPJOQN-PJAVDKHJSA-N 528.403 4.583 30 40 KJEB Cc1nc2ccccc2c(=O)n1/N=C(C(=N/n1c(C)nc2ccccc2c1=O)/c1ccccc1)\c1ccccc1 3143566 AFEOSGRKMJGDAG-ZRBLUKEISA-N 524.584 4.928 30 40 KJEB Cc1ccc(Nc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)/N=C4\CCCCCN4)c3)s2)cc1 38145490 NQERPKGESVOKTF-UHFFFAOYSA-N 530.701 4.572 30 40 KJEB COc1cccc(CN2C(=O)[C@@](NC(=O)c3cc(OC)c(OC)c(OC)c3)(C(F)(F)F)C(C(=O)c3ccccc3)=C2C)c1OC 102512280 FXALZXCVTNULGC-WJOKGBTCSA-N 628.600 4.960 30 40 KJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(Br)cc1 102529859 IPRNHHLYWRSLRM-HOGKFDNTSA-N 527.415 4.967 30 40 KJEB CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)c1 102884448 HPYPJSXQYCZYNA-PMABHTPKSA-N 515.610 4.897 30 40 KJEB CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(Br)cc(OC)c3OCC#N)c(=O)n2[C@H]1c1ccc(Cl)cc1 163658949 APDUZQIZLRXQNS-OLROSQPISA-N 656.864 4.668 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)c2ccccc23)cc1I 408884906 ZAVQZEBSTUONGO-NRFANRHFSA-N 527.358 4.988 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OCC#N)ccc4ccccc34)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 408922440 DZCAUNYKUYARGO-HDFSHUSISA-N 551.668 4.977 30 40 KJEB C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC 408928302 ZNTIJKIXLBLOQE-CVXGXVHTSA-N 705.574 4.898 30 40 KJEB C=CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OC 408934532 LURKNWYPSOBSTD-WQRHYEAKSA-N 521.364 4.837 30 40 KJEB CCOC(=O)COc1c(I)cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1OCC 408964805 SKUJLQLSQOTQGD-XDHOZWIPSA-N 566.417 4.832 30 40 KJEB N#Cc1ccccc1COc1ccc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)cc1I 409078753 IBKSVJDDSSCGJN-BKUYFWCQSA-N 527.362 4.967 30 40 KJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(I)c(OCc2ccc([N+](=O)[O-])cc2)c(I)c1 409124702 KFHVFOSXMSPZLY-LJQANCHMSA-N 702.239 4.847 30 40 KJEB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(I)c(OCc3ccccc3C#N)c(OC)c2)C1=O 409229435 OZCSROUOWXPPRK-ZMOGYAJESA-N 636.446 4.844 30 40 KJEB Cc1c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c2ccccc2n1CC(N)=O 409290340 LESMWZLSPGOFRD-UHFFFAOYSA-N 503.484 4.713 30 40 KJEB C=CCc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(=O)N1CCOCC1 409312795 NOZRAUUBVKXRJI-FQEVSTJZSA-N 611.537 4.920 30 40 KJEB COc1ccc(CCN2C(=O)[C@@H](CC(=O)Nc3ccc(C(=O)O)cc3)S/C2=N\c2ccc(F)cc2)cc1 9851229 JXUMDFFZLJVOKH-JVEWKGNHSA-N 521.570 4.736 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccc([N+](=O)[O-])c4)[C@@H]3c3ccc([N+](=O)[O-])cc3)c2c1 59091348 YSHWNMDMRIJXLK-VWLOTQADSA-N 542.504 4.814 30 40 KJEB CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCc1ccccc1 97969003 HNHRKSWDPYYARV-JIYROHSKSA-N 598.696 4.898 30 40 KJEB COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccc(F)cc3)/C(=N/c3ccccc3F)S2)cc1 100161547 HMINHYGSFAODIB-FEEXRDNLSA-N 523.561 4.954 30 40 KJEB CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)ccc1OCCC(C)C 102484363 FQFAFEVMHGVQPF-FCLPXNLHSA-N 578.706 4.588 30 40 KJEB C/C(=N\NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc2c(c1)Cc1ccccc1-2 102977277 UNPFKVKPZARGJS-STBIYBPSSA-N 541.098 4.643 30 40 KJEB C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)cc1Br 163627428 VHDHJEMZPXVQEP-RWTNITNYSA-N 678.399 4.905 30 40 KJEB C=CCOc1c(I)cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OCC 408935490 HKKPKKHKOCIVME-JAIQZWGSSA-N 512.260 4.517 30 40 KJEB 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(OCC)c1 408957492 TVOHITKSXSUHHA-FNTKOXOASA-N 741.592 4.646 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccc(C#N)cc4)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409045437 PNPKGTFTMXVEGQ-ACNFRRSXSA-N 690.778 4.623 30 40 KJEB O=C(O)CCN1C2=C(C(=O)CCC2)C(c2cccc(OCc3ccc(C(=O)O)cc3)c2)C2=C1CCCC2=O 409068316 AHGNMNZECYUOBN-UHFFFAOYSA-N 515.562 4.852 30 40 KJEB C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Br)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 8444658 BBVPYXDBSCFABS-CVGPFBNFSA-N 648.373 4.897 30 40 KJEB C#CCOc1cc2c(cc1OCOc1cc3c(cc1OCC#C)OC(C)(C)CC3=O)C(=O)CC(C)(C)O2 8815589 KINGFKCXJJELNJ-UHFFFAOYSA-N 504.535 4.614 30 40 KJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(Cl)c3)[C@H]2c2ccccc2F)nc1C 9271694 IANIPHOCSVTQNZ-GOSISDBHSA-N 516.934 4.822 30 40 KJEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3cccs3)cc2)c1 97952226 WPZYOFIEBTXKRG-MHZLTWQESA-N 532.662 4.936 30 40 KJEB COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)ccc1OCc1ccc(C(=O)O)cc1 100938873 WMYYNQHAOJTESA-OBVRBEPISA-N 518.547 4.904 30 40 KJEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc(Br)cc2)s1 102659084 AHAXQCPLSJNHHP-ZVRPETLXSA-N 512.385 4.559 30 40 KJEB CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1OCC 102680959 KVISEMGIMVQSJV-FGEDTZIGSA-N 536.669 4.961 30 40 KJEB COc1cc([C@@H]2/C(=C(\O)c3ccc4ccccc4c3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC 102715358 NINZGFRDQLBRHN-SBXHHDGASA-N 500.507 4.788 30 40 KJEB CC1(C)C[C@H]([C@@H](CC(=O)O)NC(=O)CO/N=C2\C=C3CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)CCO1 118933416 NPOPXVKWJITPDM-BDBFTWRPSA-N 544.733 4.847 30 40 KJEB CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 245228883 ICOVFACSVIKABY-RJJQAJHTSA-N 525.740 4.793 30 40 KJEB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccc3c(c2)OCO3)[C@@H]2C(=O)N(c3sc4c(c3C#N)CCC4)C(=O)[C@H]12 408733102 WDWKNROJOKZMGF-ODOWTIOMSA-N 550.592 4.667 30 40 KJEB CN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)SC1=Nc1ccc2ccccc2c1 408959945 AYKLFDXYOIVCBC-SBZDMIGCSA-N 510.619 4.887 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc(OCC)c1OCC(=O)O 409067622 GLJZYSXFERDXJP-PCLIKHOPSA-N 556.571 4.523 30 40 KJEB CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)C(=O)OC 409277546 BAAJNXRHPDJVMG-QGZVFWFLSA-N 586.557 4.948 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1O[C@H](C)C(=O)OC 409315714 OGPOKJXRHQLVQI-CYBMUJFWSA-N 565.808 4.886 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409324198 SMYMBIJLJIUMPJ-GJZGRUSLSA-N 575.416 4.802 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 409359740 XVDXAPXOLSSCQV-UHFFFAOYSA-N 509.941 4.797 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(O[C@H](C)C(=O)OCC)c([N+](=O)[O-])c1 1531342985 XZCZVRDRQUJEHO-SUZBBLJPSA-N 610.259 4.995 30 40 KJEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccccc5OC)nc4c32)cc1OC 2425615 LWCYCIFKWQYAMJ-HSZRJFAPSA-N 512.566 4.985 30 40 KJEB COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1 8694728 KQLRVPZBINWVJQ-OAQYLSRUSA-N 502.361 4.681 30 40 KJEB COc1cccc(NC(=O)CSc2nnc3c4c(c(C#N)c(Nc5ccccc5)n23)CC(C)(C)OC4)c1 9487081 LUNGXZKLESKLGP-UHFFFAOYSA-N 514.611 4.935 30 40 KJEB C=CC[C@@H]1/C=C(/C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC 85537027 QJJXYPPXXYFBGM-LJIGMGMYSA-N 804.031 4.639 30 40 KJEB in-man 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CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(=O)O)c([N+](=O)[O-])c1 1531317399 HYYBUXNGBMIKIF-PTGPUUDJSA-N 582.205 4.689 30 40 KJEB CC1(C)CC(=O)C(=C(O)CCOCCOCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)C1 1585337390 KSGLFBCFELHOPT-UHFFFAOYSA-N 521.610 4.719 30 40 KJEB O=C1N/C(=N/N=C/c2ccc(Cl)cc2)S/C1=C\c1cc(Br)c(O)c(Br)c1O 3085101 OCMLWNPXOPVKHE-ALUZDZMUSA-N 531.613 4.870 30 40 KJEB CCOc1cccc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)c1 6197104 JFQMMSUBIQNDHX-LYZGTLIUSA-N 521.610 4.654 30 40 KJEB C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1sc2c(c1C(=O)OCC)CCCC2 14091810 DRCAWQLSSKKWHX-UHFFFAOYSA-N 526.684 4.911 30 40 KJEB CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 32502672 ICOVFACSVIKABY-HNILXWAESA-N 525.740 4.793 30 40 KJEB CCc1ccc(-n2c(SCC(=O)Nc3cccc(S(=O)(=O)/N=C4\CCCCCN4)c3)nc3ccccc3c2=O)cc1 38145506 RDXSZDUTIGSGCF-UHFFFAOYSA-N 589.743 4.930 30 40 KJEB aggregator Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1 97953028 SYQGSVFDZLJATP-GDLZYMKVSA-N 542.632 4.580 30 40 KJEB COc1ccc(/N=C2/NC(=O)/C(=C\c3cc(OC)c(O)c(Br)c3Br)S2)cc1 100253131 MMAKIWMEJUOKOS-MDWZMJQESA-N 514.195 4.826 30 40 KJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 100581435 NNENFMBXJVACAD-DCFHFQCYSA-N 536.581 4.553 30 40 KJEB O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 101299568 JCTRLDIRPUFFBE-FLOVGUJOSA-N 575.756 4.826 30 40 KJEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(CC)CC)c1 101313774 NYUHTGCYKBUTJC-PMABHTPKSA-N 504.627 4.728 30 40 KJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(Br)c1 102650634 WYJAXBHPDBKLSB-WZLGSTDNSA-N 527.459 4.926 30 40 KJEB CCOC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@H]1c1cccnc1 103011710 WIVHDWYIXSYMES-GDKKVTFASA-N 585.632 4.757 30 40 KJEB CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2cc([N+](=O)[O-])ccc2N(C)C2CCCCC2)C1 163465014 VHJLTFFCUXDAQX-FKBXNUFCSA-N 643.767 4.987 30 40 KJEB C/N=C1/S/C(=C\c2cc(I)c(OCc3ccccc3C#N)c(I)c2)C(=O)N1C 164334702 LJQDPESUIIJVBW-FLIKEUPFSA-N 615.234 4.878 30 40 KJEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 408748780 CDZWCPGDKKUQEH-LSFURLLWSA-N 580.251 4.658 30 40 KJEB C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(F)cc1)C(C(=O)OCC)=C(c1ccccc1)N=2 408928325 ZWUXBVNURPNFCW-ZYSRDMNZSA-N 617.496 4.849 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(OCc2ccccc2C#N)c(I)c1 408955787 QTIBDEUCLINNGE-NRQVMXLESA-N 851.436 4.867 30 40 KJEB CCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Cl)c(OCC(N)=O)c(OC)c2)C2=C1CC(C)(C)CC2=O 409220312 WPRNVOVMLRNGTP-UHFFFAOYSA-N 515.050 4.918 30 40 KJEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(I)c1O[C@@H](C)C(=O)OC 409277363 AUGSOUMGZHICGJ-ZDUSSCGKSA-N 628.261 4.547 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O[C@H](C)C(=O)O)c(Br)c1 409277627 BKUMURYZKIJTRG-SNVBAGLBSA-N 602.077 4.981 30 40 KJEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCc1ccccc1Cl 409355201 CCGVZTAQHJTULJ-UHFFFAOYSA-N 514.763 4.988 30 40 KJEB C=CCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1OCC 409381059 DIAMOHQOVHWLGH-HMAPJEAMSA-N 604.466 4.876 30 40 KJEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1OCc1ccccc1C#N 409409898 XSHHPMPGBORDPU-WZBLMQSHSA-N 540.801 4.703 30 40 KJEB C=C(C)COc1ccc([C@H]2CC(=O)NC3=C2C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)cc1OC 524729966 PNJLOFAKHSHOBP-UUJYQVMHSA-N 568.022 4.801 30 40 KJEB biogenic CCOc1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1O[C@H](C)C(=O)O 1531238392 MUDYDHWWQVSTQX-RAJWWHQXSA-N 516.392 4.805 30 40 KJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(OC)c(OC)c3)[C@H]2c2ccc(OC)cc2)cc1 1413311 ROONFSAGPSWULU-SANMLTNESA-N 503.551 4.542 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(OC)cc2OC)nc1C 53319122 YUMLKOCBWJRWIT-JOCHJYFZSA-N 552.605 4.745 30 40 KJEB COc1cc([C@@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc([N+](=O)[O-])c1O 97939605 DDHPUECMFWLTQW-VOIUYBSRSA-N 542.610 4.700 30 40 KJEB CCCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(CC)CC)c1 102604917 LLEGTHIHKHSQRU-UUALVTFQSA-N 522.642 4.790 30 40 KJEB 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](Cc5ccccc5)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 118921210 QOXQKEFDMRHFRC-GTSLHGEBSA-N 631.814 4.639 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(OCC)ccc3OCC)C2=O)cc(OCC)c1OCC 408853331 RDVKYWAUWAQKKN-RCCKNPSSSA-N 508.571 4.676 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2cc(Cl)ccc2Cl)o1 408954956 PVPLGPFGNDTQIG-VGPIUYNASA-N 603.459 4.774 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(N(CC)CC)cc1OCc1ccccc1 408959233 YVPSGHVTTQPXJY-GXVABATESA-N 645.757 4.632 30 40 KJEB COC(=O)[C@@H](C)Oc1ccc(Br)cc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409289421 GJZWIGNVTKTOND-CYBMUJFWSA-N 551.235 4.867 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OC(C)=O)c(OC)c1 409303538 HHUKDNKSRPRTLC-UHFFFAOYSA-N 584.208 4.532 30 40 KJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCc1ccc2c(c1)OCO2 409304162 JDZQKISIIDOSDB-UHFFFAOYSA-N 552.381 4.675 30 40 KJEB C#CCOc1ccc(Br)cc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409308003 VQXIFOQWBCQBBV-UHFFFAOYSA-N 503.194 4.939 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OCC(=O)OC)cc1Br 409321459 HSDKOLWFHUIFMH-UHFFFAOYSA-N 581.261 4.707 30 40 KJEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Cl)c1OCc1ccc2c(c1)OCO2 409358404 STBFHTJFQJEISH-UHFFFAOYSA-N 558.772 4.717 30 40 KJEB Cc1ccccc1NC(=O)COc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br 409359860 NUZJXIBYAGYKDB-UHFFFAOYSA-N 586.240 4.835 30 40 KJEB Cc1c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)cnn1-c1ccccc1 1451661 GRFZGRQNORWXNN-MUUNZHRXSA-N 542.680 4.779 30 40 KJEB C=CCn1c(SCC(=O)N2c3ccccc3NC(=O)C2(C)C)nc2scc(-c3ccco3)c2c1=O 3358181 IDYOONIAWUTEFR-UHFFFAOYSA-N 506.609 4.760 30 40 KJEB Cc1cc(C)nc(NS(=O)(=O)c2ccc(/N=C/c3cc(Br)cc(Br)c3O)cc2)n1 5345208 NMGXMCGVVPDQPX-LSHDLFTRSA-N 540.237 4.875 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C 14133849 PNGSUWFAFXJIJN-QFIPXVFZSA-N 514.051 4.984 30 40 KJEB CCCC[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 85902451 QUDYJUDXMKCRBJ-FBYNQZOYSA-N 571.759 4.791 30 40 KJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2cc(Br)c(O)c(OC)c2)nc1C 97970582 RJXXYXCZPUEQDX-YBTHPKLGSA-N 615.458 4.821 30 40 KJEB C=C1[C@H](C(=O)Nc2ccc(I)cc2C)[C@H]1C(=O)Nc1ccc(I)cc1C 97976817 ASTHARAQHUALFN-ROUUACIJSA-N 572.184 4.892 30 40 KJEB COc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3[C@H]3C=C(C(=O)c4ccccc4)C=CN23)cc1Br 104004093 IPPTZPQXXYMHOY-ZDEZRRDYSA-N 601.428 4.975 30 40 KJEB COc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1OC(=O)c1cccs1 113831318 FEZBJUQSPROLKU-OVVQPSECSA-N 521.647 4.588 30 40 KJEB C#CCOC(=O)/C=C/c1cc(I)c(OCc2ccc(Br)cc2)c(OC)c1 226337171 VWEVRQZGWMZOES-RMKNXTFCSA-N 527.152 4.831 30 40 KJEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1N=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@H]12 408879710 COSALLBIPQVEBJ-VEHBOHPBSA-N 600.074 4.930 30 40 KJEB C#CCn1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21 408949104 QLHODUJVAFTXAE-DEDRDRDXSA-N 572.690 4.861 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Cl)ccc1OCc1ccccc1F 408959219 YTIOKGQMEUFKOG-YRMQJCIVSA-N 627.069 4.579 30 40 KJEB CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)ccc1OCc1ccccc1C#N 409050359 UYJMIQQCQVHFSQ-UNDLXJOSSA-N 579.678 4.648 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)c(OCC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1OC 409082744 NABLJTXGXDLIRL-LNXFQTKESA-N 675.985 4.642 30 40 KJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Cl)c(OCC(N)=O)c(Cl)c3)cc12 409277906 BSQWKTLTSXWXJE-UHFFFAOYSA-N 537.359 4.871 30 40 KJEB COC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409303604 HNKMUCIEXMKDOH-HNNXBMFYSA-N 570.480 4.822 30 40 KJEB COC(=O)[C@@H](C)Oc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 409327446 UCXULNUZCQXOSK-OAHLLOKOSA-N 557.401 4.937 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409358505 KWEWFCPXUVMQDV-OAHLLOKOSA-N 514.995 4.556 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(OCC(=O)OC)c(OC)c1 1531277946 JSLSLYYFRBYAQV-LGXUHMPSSA-N 628.261 4.720 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1Oc1ccc([N+](=O)[O-])cn1 1531282401 STGAXVJHAYOJDW-RPPGKUMJSA-N 553.329 4.997 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(OC)c1OCC(=O)OC(C)C 1531285307 QLPIKMKMSNMLHN-KKMKTNMSSA-N 550.837 4.986 30 40 KJEB COc1cccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)c1OC 9192954 DUPCFWMNHMLNEK-RUZDIDTESA-N 502.567 4.912 30 40 KJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@H]3c3cccs3)sc2c1 9459781 LZLVNHOAJKTZIT-OAQYLSRUSA-N 506.561 4.921 30 40 KJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(OC)c(O)c1 18285011 IOUCAQVQSLDLPA-WINIVTDRSA-N 507.583 4.733 30 40 KJEB CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)ccc1OCCC(C)C 20533205 GSFZZMJIFVDQQQ-MMTVBGGISA-N 536.669 4.974 30 40 KJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1OC 35147144 QJILXIPSJBEIRD-VWLOTQADSA-N 502.523 4.741 30 40 KJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c(C)c1 97951312 JAAAHQVHRCYMEL-AREMUKBSSA-N 540.657 4.730 30 40 KJEB COc1cc([C@H]2/C(=C(\O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2Cc2cccnc2)cc(OC)c1OC 102505845 BRKAGFMCNCWJPJ-CZNAVJSXSA-N 532.593 4.825 30 40 KJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(C)C)cc1OCC 102859232 ATVUHJCKLMXEPI-NGAXIMOQSA-N 522.642 4.571 30 40 KJEB CN(C)S(=O)(=O)c1cccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2[C@@H]2CCCc3ccccc32)c1 102962546 VLKJAHFSFYQGPA-DUZYJWBESA-N 562.717 4.975 30 40 KJEB C=CCSc1nnc(NC(=O)CN(c2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)s1 223870596 IIETWBFDAGWMHY-UHFFFAOYSA-N 515.469 4.957 30 40 KJEB O=[N+]([O-])c1cc(-c2ccc(/C=N\N=c3[nH]c4nonc4[nH]c3=Nc3ccc(Br)cc3)o2)ccc1Cl 408720849 FSOIPRQSMOQCBS-VROXFSQNSA-N 555.736 4.630 30 40 KJEB CCCN1C(=O)/C(=C\c2cc(I)c(OCC(N)=O)c(OCC)c2)S/C1=N\c1ccccc1 408905821 FGBQMHPNODRZHS-BFOGMUFUSA-N 565.433 4.568 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(I)c(OCc5ccc(C#N)cc5)c(OC)c4)c(=O)n32)cc1OCC 408953532 WOSPTLADQMZVJG-VMRSUCRISA-N 751.599 4.879 30 40 KJEB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)C1=O 409013952 OBLVYGNCVBNZHG-HXJASHHUSA-N 515.385 4.888 30 40 KJEB C=CCOc1c(Br)cc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(F)cc2)C1=O 409045521 YXQDGLXGPDIBDE-OQLLNIDSSA-N 524.140 4.582 30 40 KJEB CCOC(=O)[C@@H](C)Oc1cccc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)c1 1531249813 YFOMLXGSHGXQPX-PHTPLWDTSA-N 500.393 4.885 30 40 KJEB O=C(O)COc1c(I)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1I 1531383589 MWAGIEURYLEPIF-RPPGKUMJSA-N 651.198 4.618 30 40 KJEB O=C(Oc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1)c1ccc(F)cc1 8435548 UHZXHCWLVPEHAC-VUTHCHCSSA-N 503.582 4.657 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(CC)CC)cc1 20332879 ZTAARVGGZDMCIR-NFQMXDRXSA-N 504.627 4.885 30 40 KJEB CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)c1 97953039 YUPIKFSYWMYQIX-PZGXJGMVSA-N 548.680 4.880 30 40 KJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(Br)c2)cc1 97969680 NXFWWTIOYAROJT-QHCPKHFHSA-N 522.399 4.879 30 40 KJEB O=C(C1=C[C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1 101064537 UNYRSYNWGCAYEB-FXSWLTOZSA-N 598.409 4.735 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C 112264793 RDUIPWBIMNNZHY-OAQYLSRUSA-N 528.034 4.674 30 40 KJEB COc1cc(C=Nn2c(-c3ccco3)nc3ccccc3c2=O)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 409141231 HWNYVRFRRIOKKN-UHFFFAOYSA-N 510.462 4.675 30 40 KJEB COc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)ccc1OCC(=O)N1CCOCC1 409170535 WFXOFRYZEJONEA-UXHLAJHPSA-N 533.650 4.876 30 40 KJEB 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)cc1 409177691 HVQBKRSWHPQPHR-RGFVCKIOSA-N 579.656 4.585 30 40 KJEB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)C1=O 409243175 ZNGLPTLCBAGYJK-ZVHZXABRSA-N 559.420 4.994 30 40 KJEB C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OCC)c1O[C@@H](C)C(=O)OCC 409288638 ILBYKTQDYUHDGQ-INIZCTEOSA-N 542.430 4.807 30 40 KJEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c(Br)cc1O[C@H](C)C(=O)OC 409295872 RUAUFICTFXJVAY-CYBMUJFWSA-N 581.261 4.705 30 40 KJEB C[C@@H](Oc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-])C(=O)O 409299776 VHXMOXLIUSXLID-LLVKDONJSA-N 551.781 4.752 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1ccc(-c3ccc(C(=O)O)cc3)o1)C2=O 524732168 ZZLZWCFOROIOKL-RZFDVBFWSA-N 577.973 4.796 30 40 KJEB biogenic CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc2c(cc1Br)OCO2 1531333335 HBBMGWBMBAPBME-AUEPDCJTSA-N 507.182 4.875 30 40 KJEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)cc1OCC(=O)OC 1531383915 SJSZNVGBBKFYIH-RWPZCVJISA-N 536.382 4.659 30 40 KJEB Cc1ccc(Nc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCCCN4)c3)s2)c(C)c1 38145471 KBFPWZHWKUYVDC-UHFFFAOYSA-N 544.728 4.880 30 40 KJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1OCC 97952957 SVBFXLJPHHEEFY-HHHXNRCGSA-N 530.577 4.819 30 40 KJEB CC(C)NC1=C(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=N)[C@H](C(=O)Nc2cccc(C#N)c2)S1 102930812 WPHAOIZFVHQBPF-SSEXGKCCSA-N 578.742 4.775 30 40 KJEB NC1=C(c2nc3ccccc3s2)C(=O)CN1c1cccc(C(=O)OCC(=O)Nc2ccc(Br)cc2F)c1 103055932 VQJKZNLVPKOALQ-UHFFFAOYSA-N 581.423 4.710 30 40 KJEB C=CCOc1c(Br)cc(Br)cc1/C=C1\C(=O)NN(c2ccc(I)cc2)C1=O 103921352 XKGBPZPOSIQKAG-OQLLNIDSSA-N 604.036 4.842 30 40 KJEB CCOc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(I)c1OCC#N 408814913 GTGTVAXQLMCKFC-ATVHPVEESA-N 506.321 4.833 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(Br)c3OCC#N)c(=O)n2[C@@H]1c1ccc(OCC)cc1 408832022 QWNJTZYTYWNSIS-QCHPHUCNSA-N 661.372 4.624 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC 408856531 KMWZJQGCIAHFGB-ZJZHBOIVSA-N 581.694 4.846 30 40 KJEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(OC)c1OCc1ccc(F)cc1 409213985 VUXAMCQTYCFRTJ-ZVHZXABRSA-N 533.531 4.812 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O[C@H](C)C(=O)O)c(OC)c1 409291306 ASNFQLGDCBOQPJ-GFCCVEGCSA-N 567.234 4.617 30 40 KJEB CCOc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)OC 1531188380 OYCMCTUJUPJKBF-ZFBNKNOKSA-N 575.416 4.586 30 40 KJEB CCOc1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1O[C@H](C)C(=O)O 1531238393 MUDYDHWWQVSTQX-WPSVBWTFSA-N 516.392 4.805 30 40 KJEB COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)ccc1O 648910 FGSASVTWXCQRNZ-UZTOHYMASA-N 507.583 4.731 30 40 KJEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)OCc2cc(C(=O)OC)c(C)o2)c1 2642789 OTYXAUNHZODALC-UHFFFAOYSA-N 503.960 4.766 30 40 KJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OCC)c(OCC)c2)cc1 20219469 DTVFBZAOQCLZTF-AREMUKBSSA-N 510.631 4.803 30 40 KJEB CN1/C(=C\C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccccc3)c2)C(C)(C)c2ccccc21 58986813 OBBBKOICWAOUIL-QQXSKIMKSA-N 539.053 4.856 30 40 KJEB COC(=O)c1ccc(NC(=O)/C=C2\S/C(=N\Cc3ccc(F)cc3)N(Cc3ccc(F)cc3)C2=O)cc1 97960586 ZGPLFTVIEISHJU-XRRXZQNGSA-N 521.545 4.906 30 40 KJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccc(F)cc3)cc2)c1 102721093 LOVHFWLONZXSEJ-MIOXIQPJSA-N 544.623 4.857 30 40 KJEB CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C=C(C(=O)c5ccccc5)C=CN4[C@H](C(=O)c4ccc(Cl)cc4)[C@@H]3C2=O)cc1 103543743 CDSGCMRIHZXVSV-HFLBTKGNSA-N 550.998 4.921 30 40 KJEB COC(=O)COc1c(Br)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1Br 103847404 KLGDZQCXRHYQPR-OVCLIPMQSA-N 544.196 4.794 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)N(C1CCCCC1)C1CCCCC1 103948142 DZUQIVHZYLMNNO-UHFFFAOYSA-N 555.745 4.997 30 40 KJEB COCCN1C(=O)/C(=C/c2ccc(OC)c(I)c2)S/C1=N\c1ccc(OC)cc1 408932291 VKIRXILNZXOBSI-QFGKFHJGSA-N 524.380 4.559 30 40 KJEB 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(OCC)c1 408957675 UDCXZQOJFRZSAV-MCZUBNKPSA-N 742.580 4.856 30 40 KJEB CCOC(=O)CN1C(=O)S/C(=C/c2cc(I)c(OCc3ccccc3C#N)c(I)c2)C1=O 409044990 WYGYKKRZYIGETM-GIJQJNRQSA-N 674.254 4.946 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1 409076160 YVSDQYYGTLZNME-PCLIKHOPSA-N 584.581 4.544 30 40 KJEB CC1=NOC(=O)/C1=C\c1cc(Br)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1 409081025 PBZAVIOUAIQTCA-AUWJEWJLSA-N 535.597 4.949 30 40 KJEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCC(=O)Nc1ccc(Cl)cc1 409354751 ARVFHFRTPBSVJE-UHFFFAOYSA-N 571.815 4.816 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1O[C@@H](C)C(=O)OC 1531326740 UHHMCPIUAHHFLG-JUCPORTRSA-N 520.811 4.978 30 40 KJEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)cc1O[C@H](C)C(=O)O 1531382646 DGWFGTSRXSQMKQ-PJAVDKHJSA-N 522.355 4.569 30 40 KJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)[C@H]3c2ccc(O)cc2)cc1OC 2074424 CHHHZKORBKLUJV-RBTNQOKQSA-N 521.610 4.739 30 40 KJEB CCN/C(=N\c1ccc(Br)cc1)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O 18090080 KHNNBZSLNVWRSC-INIZCTEOSA-N 511.239 4.874 30 40 KJEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccccc2C(F)(F)F)cc(OC)c1OC 18198205 FBLRGJPYPKWVDH-XMHCIUCPSA-N 500.477 4.738 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc([N+](=O)[O-])cc4)[C@@H]3c3ccccc3[N+](=O)[O-])c2c1 59091447 HUAOKSXHCQFQAM-VWLOTQADSA-N 542.504 4.814 30 40 KJEB CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)ccc1OCc1ccccc1 97970340 CMDAHZJEZSCKFA-PMERELPUSA-N 572.658 4.966 30 40 KJEB CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)OC)cc3)CC(=O)N2Cc2ccccc2)cc1 100214390 VDWHHOKAOFZQCX-ZDESHFQZSA-N 545.617 4.810 30 40 KJEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 101293875 MLUZXAGQWAOXCX-AYWGPLOBSA-N 522.399 4.722 30 40 KJEB O=[N+]([O-])c1ccc(Oc2ccccc2/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c([N+](=O)[O-])c1 105669361 BNLKZQLUJQQWGW-OVVQPSECSA-N 547.576 4.907 30 40 KJEB CCCCCCCCCCCCCCCCCCOC(=O)[C@H](CCCCNC(=O)CO)NC(=O)CO 248298341 YXEFULKROYVNEK-VWLOTQADSA-N 514.748 4.547 30 40 KJEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(OCC)c1OCc1ccc(Cl)c(Cl)c1 408549206 QTNGGABDESEXMR-RGVLZGJSSA-N 519.381 4.765 30 40 KJEB CN1C[C@H](c2cc(Cl)c(OCc3ccccc3C#N)c(Cl)c2)[C@H]([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 408563524 ATJATVFZWQEBSR-VAQLEPBLSA-N 523.376 4.966 30 40 KJEB C#CCOc1c(Br)cc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OCC)cc2)cc1OC 408565736 CZJWDJGKDJYVIK-NRFANRHFSA-N 547.431 4.868 30 40 KJEB C#CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc(Br)cc1OC 408814726 GKBLXNTUDNCHCP-USDTVRPUSA-N 704.599 4.683 30 40 KJEB CCOC(=O)c1ccc(COc2c(Br)cc(/C=N\N[C@@H](O)COc3ccc([C@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)cc2[N+](=O)[O-])cc1 408946819 IQGQJFKDHPEOJW-COVLJQAWSA-N 770.590 4.634 30 40 KJEB Cc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)c(OCC(=O)O)c(Br)c3)S2)cc1 408964021 FEWZYOCRLBIMNA-OVCLIPMQSA-N 526.206 4.875 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1 409072683 KLIKLMPMBYAGDV-PCLIKHOPSA-N 556.571 4.766 30 40 KJEB COc1cc(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1ccc(Br)cc1 409402837 GGPOPEPVLFVJRH-LATRNWQMSA-N 560.242 4.940 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(O)c(I)c1 1531318685 QMVBPLIEJYDWOR-LSFURLLWSA-N 638.041 4.909 30 40 KJEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)OC(C)C 1531382722 IUGLTEMETJMJNM-WKULSOCRSA-N 505.958 4.938 30 40 KJEB CCOC(=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 649767 AFXDJVUUQKGNFI-MMTVBGGISA-N 535.593 4.562 30 40 KJEB CC(=O)NC[C@H](C)C[C@@H]1C(=O)C(C)=C2[C@@]3(C)CC[C@H]4[C@@H](CC=C5C[C@@H](OC(C)=O)CC[C@@]54C)[C@@H]3C[C@@]21O 35361112 NDJRZSBYTALTDY-RCJAFCKDSA-N 511.703 4.900 30 40 KJEB biogenic C=C(C)c1nc(CCC)n(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c1C(=O)OCc1oc(=O)oc1C 72131104 PSFJJUXSEHXDFN-UHFFFAOYSA-N 540.580 4.976 30 40 KJEB in-vitro CN(C)CCCOc1cccc(NC2=C(Cl)C(=O)C(Nc3cccc(OCCCN(C)C)c3)=C(Cl)C2=O)c1 104354799 DSKZZEPCJBECEA-UHFFFAOYSA-N 561.510 4.924 30 40 KJEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc(I)c1OCC(N)=O 408530569 MMIKFHVLPGAGGJ-ZMSDRGEISA-N 585.423 4.973 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCc4ccc(C#N)cc4)c(OC)c3)c(=O)n2[C@@H]1c1cccs1 408769894 QHUAWTIOXKQXIT-ZSJKCPIUSA-N 697.576 4.924 30 40 KJEB CCOC(=O)COc1c(Br)cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1I 408788942 NGGDNTTVNMWOSY-HXUWFJFHSA-N 638.252 4.737 30 40 KJEB 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CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCCN(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 263607746 SIECRDOTOVEZDW-DIQHTODNSA-N 836.980 4.726 30 40 KJEB C#CCOc1c(Cl)cc(Cl)cc1/C=c1\sc2n(c1=O)[C@H](c1ccccc1OC(C)C)C(C(=O)OCC)=C(C)N=2 408944385 VIYJMZUXWUWGRK-CBYYHRJHSA-N 585.509 4.904 30 40 KJEB COc1ccc(N=C2NC(=O)/C(=C\c3cc(I)c(OC(C)C)c(OC)c3)S2)cc1 408967642 WHUAHUBBCLOEJG-WOJGMQOQSA-N 524.380 4.987 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\SC(NC(=O)c3ccccc3Cl)=C(C(=O)OCC)C2=O)cc1OC 409051777 COMDWRLQYGCCDU-UYRXBGFRSA-N 576.852 4.985 30 40 KJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(F)cc2)c([N+](=O)[O-])c1 409301530 BHSNSMJBADHOGR-UHFFFAOYSA-N 511.307 4.976 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)O)c(Br)c1 409335973 ZKECJIBESSJWRQ-UHFFFAOYSA-N 602.077 4.982 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC#N)c([N+](=O)[O-])c1 1531254986 QIGXZTVWCURNFY-BRJLIKDPSA-N 563.206 4.957 30 40 KJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccc(OC)c3)C2)[C@@H]1c1coc2ccc(Cl)cc2c1=O 1434766 OCCUJEQOXFARHJ-PUAOIOHZSA-N 505.954 4.990 30 40 KJEB COc1cc(C(C2=C(O)C(=O)c3ccccc3C2=O)C2=C(O)C(=O)c3ccccc3C2=O)cc(OC)c1OC 1707225 XGMGLKKMIZOEMN-UHFFFAOYSA-N 526.497 4.579 30 40 KJEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)c1 9436428 KPRBDJRZJJGLFM-AFMDSPMNSA-N 501.583 4.664 30 40 KJEB CC1=C(C(=O)c2ccccc2)[C@@](NC(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N1C[C@@H]1CCCO1 12402689 VAMPVVQKFHIBHU-CYFREDJKSA-N 506.908 4.549 30 40 KJEB COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1N/N=C1/SC(=N)N=C1c1ccc(F)cc1 13145799 YTEUTUPUTRXMTL-KCGLNWASSA-N 513.576 4.540 30 40 KJEB COC(=O)c1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 35147271 GCPXTLIBVNDMFG-OZQZAAJESA-N 527.573 4.711 30 40 KJEB CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O 82186756 YWQHQTHSSVXTEK-ZWXJPIIXSA-N 730.815 4.890 30 40 KJEB COc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccccc3C)N(Cc3ccc4c(c3)OCO4)C2=O)c([N+](=O)[O-])c1 97982164 BKUZYJIOEONAGF-VDZPOYGUSA-N 548.577 4.801 30 40 KJEB C=C(C)COc1cc2oc(=O)c(CC(=O)N3CCN(C4=C(Cl)C(=O)c5ccccc5C4=O)CC3)c(C)c2cc1Cl 101386869 JZDYKPVMROOPMY-UHFFFAOYSA-N 581.452 4.926 30 40 KJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cc(Br)c(O)c(OC)c1 102648859 VGKYZPMJTIZSOG-RPUIFAKWSA-N 573.484 4.640 30 40 KJEB CC(C)c1ccccc1N1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 245229336 UQVXEUOFNCCMLY-JBNIGRRXSA-N 557.738 4.547 30 40 KJEB CC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@H]1c1ccc(-c2ccc(Br)cc2)o1 408728929 AVAURGSLQXFMJL-XPCGLTFESA-N 519.420 4.847 30 40 KJEB CCOC(=O)COc1cc(Br)c(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OCC 408790142 NZNKXFGSVYTDME-JQXREPSRSA-N 563.426 4.722 30 40 KJEB CCOc1cc(/C=C2\S/C(=N/C)N(C)C2=O)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1 408855566 GEOQBYJVZFVMNP-QPGSGLTOSA-N 506.378 4.867 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1 408914488 OANGCJFNYYPUBM-AYTQJLEDSA-N 721.573 4.850 30 40 KJEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc(OCC)c1O 408997121 RHLZCULHVLYVRS-URFJJRPFSA-N 626.731 4.786 30 40 KJEB CCOC(=O)COc1cc(Br)c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OCC 409277307 BOAWRGAEOOVGBW-UHFFFAOYSA-N 581.261 4.707 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2cccc(C(=O)O)c2)c1 409279146 HRRLNGAACSFXCD-UHFFFAOYSA-N 506.356 4.881 30 40 KJEB C=CCc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@@H](C)C(=O)OC 409298441 NDRMTZXYKKFLIH-INIZCTEOSA-N 542.430 4.842 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(OC)c1O[C@@H](C)C(=O)O 1531292556 UVADTIXOXPANLA-UQJRAWQTSA-N 536.810 4.898 30 40 KJEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)cc1OC 2169823 HKZVBVFJROGTIM-LDADJPATSA-N 505.333 4.548 30 40 KJEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)[C@]2(NS(=O)(=O)c1ccc(Cl)cc1)C(F)(F)F 2392470 VOZZEPNPCOBNAW-QFIPXVFZSA-N 530.927 4.749 30 40 KJEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3cccc(Br)c3)oc12 20219408 QWJIYQLGDOGWGZ-OAQYLSRUSA-N 513.388 4.734 30 40 KJEB CCCCCCCCCCCCCCCCCCO[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O 43133328 YJTVZHOYBAOUTO-URBBEOKESA-N 575.684 4.840 30 40 KJEB in-man CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl 226454080 CVSWIWXXQUDAHX-OIZVHTBPSA-N 584.547 4.731 30 40 KJEB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]3[C@H]3C=C(C(=O)c4ccccc4)C=CN23)cc1Br 253487491 LBPJACZUUPIXHK-LPWOILPXSA-N 641.474 4.607 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 408727639 FVOXZXDGHDBJGY-ITNPZBTBSA-N 734.616 4.928 30 40 KJEB C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(SC)cc1)C(C(=O)OC(C)C)=C(C)N=2 408925637 SDKVLPIPVFNVEI-GJFKPFFXSA-N 597.556 4.683 30 40 KJEB 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(OCC)c1 408957490 TVOHITKSXSUHHA-FLVCQPMSSA-N 741.592 4.646 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2cccc(F)c2)c(I)c1 408957601 TZNYIGNXENBDBZ-CFXZTRMJSA-N 718.520 4.530 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC#N)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 409035542 TUOPCNOELZBUPI-MFCBUNOESA-N 626.131 4.549 30 40 KJEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1cc(I)cc(I)c1O 409045750 HLOGUMGOQAEFGM-FTQCWTENSA-N 646.222 4.828 30 40 KJEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/c1ccccc1I 409145268 NGPWBZTUHBXXBZ-VJKRPUOMSA-N 504.327 4.517 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 409183803 SWIUDYQZNFXMSG-SOJUGJLBSA-N 617.687 4.890 30 40 KJEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c(OCC(=O)N3CCOCC3)c([N+](=O)[O-])c2)cc1C(C)C 409280780 MCXIMKGXGLGYFH-UHFFFAOYSA-N 629.670 4.541 30 40 KJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Br)ccc3OCC(=O)O)cc12 409289905 PRJRWIJXFMVBQX-UHFFFAOYSA-N 548.349 4.926 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)O)c([N+](=O)[O-])c1 409321910 HYYBUXNGBMIKIF-NSHDSACASA-N 582.205 4.689 30 40 KJEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccc(Br)cc1 409364027 VYNFQBDREXSMIR-UHFFFAOYSA-N 503.422 4.853 30 40 KJEB COC(=O)[C@H](C)Oc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1I 1531134554 MIZOBWBZLRGPHA-OFAQJKEFSA-N 612.262 4.884 30 40 KJEB COc1ccccc1/C=N\n1cnnc1S[C@@H](CNS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 3227131 VWEWIAQIMVLCSD-XKCSFVINSA-N 528.059 4.634 30 40 KJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(OCCC(C)C)c(OC)c1 8383877 AJUARRTXZWCHJH-WXTAPIANSA-N 509.599 4.668 30 40 KJEB COC(=O)[C@@]1(C#N)[C@H](c2ccc(OC)cc2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@H]21 9461897 HOGUAOHMZSOHRS-XWDJFTLGSA-N 509.518 4.537 30 40 KJEB CCOc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCCN(C)C)ccc1O 19938342 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CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OC)c(OC)c2)cc1C 102482789 SOQASOXRGFGLHO-ONQGDUAMSA-N 524.658 4.955 30 40 KJEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl 226848606 OPILNFQWSLJPDR-FYOMBLNJSA-N 584.547 4.731 30 40 KJEB C=CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1cc(OC)c(OC)cc1Br)C(C(=O)OCC)=C(C)N=2 408919577 BEQHOHLFDQUKTR-VPVLBGOXSA-N 678.399 4.905 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2cccc(Cl)c2Cl)o1 408958968 XPUISJMONSZZLS-OFWLHAAJSA-N 603.459 4.774 30 40 KJEB 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(OCC)c1 408959262 YYPJTBBBTWFYIJ-CERVVBPASA-N 769.593 4.661 30 40 KJEB CCOc1cc(/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 409044091 NSPPRXZXEXCZHI-SNKBKTEMSA-N 521.411 4.814 30 40 KJEB C#CCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OC)cc1)C(C(=O)Nc1ccccc1)=C(C)N=2 409080822 OLGJHOQJKUPLFU-RYOBIWAXSA-N 614.521 4.657 30 40 KJEB O=C(COc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1Br)N1CCOCC1 409283276 RXYNXXMYQYVPNO-UHFFFAOYSA-N 615.406 4.965 30 40 KJEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc(Br)c(I)o1 409402451 FGNIEMQGCXJGIM-UHFFFAOYSA-N 520.124 4.906 30 40 KJEB COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1OC(C)=O 1531099690 TVLPTESKUUEOIA-GATIEOLUSA-N 598.235 4.877 30 40 KJEB COc1ccc(CCC(=O)N[C@@]2(C(F)(F)F)C(=O)N(Cc3cc(OC)cc(OC)c3)C3=C2C(=O)CC(C)(C)C3)cc1 1886706 XGAPVCXDCVYLHJ-GDLZYMKVSA-N 574.596 4.748 30 40 KJEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2CCN(C)C)cc1 9353084 DRXLMBRZJPJBDU-MHZLTWQESA-N 528.605 4.501 30 40 KJEB O=C1C(Nc2ccccc2)=C(n2nnc3ccccc32)C(=O)C(Nc2ccccc2)=C1n1nnc2ccccc21 29748552 CPBPRZZDXVRBEK-UHFFFAOYSA-N 524.544 4.589 30 40 KJEB CCOC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccs3)C2)[C@@H]1c1cccnc1 100159689 MRJUBFYUXAOKTG-FGCOXFRFSA-N 561.635 4.809 30 40 KJEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Br)cc2)ccc1OC(C)C 102859151 PGWKQTCHUCPAHU-ZHHPLPSFSA-N 515.448 4.918 30 40 KJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OCC 102895256 GXPYGJROKWVKEJ-HALAOQOWSA-N 578.643 4.985 30 40 KJEB N#Cc1c(N2C(=O)C[C@H](Sc3cccc(NC(=O)/C=C/C(=O)O)c3)C2=O)sc2c1CC[C@@H](c1ccccc1)C2 113560851 XGMANKCLDONPEV-FGBOUDTFSA-N 557.653 4.896 30 40 KJEB CCOC(=O)c1ccc(COc2ccc(Cl)cc2/C=N\N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1 408954216 PIBWQGVFBBCOQC-FWBLWSFOSA-N 681.142 4.616 30 40 KJEB O=C(O)CN1C2=C(C(=O)CCC2)C(c2ccccc2OS(=O)(=O)c2ccc(Cl)cc2)C2=C1CCCC2=O 409063550 CBWZOPGEJQOFFI-UHFFFAOYSA-N 542.009 4.606 30 40 KJEB CCc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)N(CC(=O)OC)C2=S)cc1 409071730 PGAZVAONJZVUSQ-MYYYXRDXSA-N 541.629 4.856 30 40 KJEB C#CCOc1c(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409309938 OEXVGMXVYZNZMC-UHFFFAOYSA-N 517.767 4.957 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1O 409310430 BDHRWAYSVNFPBS-UHFFFAOYSA-N 509.198 4.861 30 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CCOC(=O)[C@H](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@H](O)c1ccccc1 2138016 ZFMANMRQOQBFKO-GFXJOTOHSA-N 579.734 4.992 30 40 KJEB biogenic C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 34771768 KOLPJJZAGXKRAN-LJQANCHMSA-N 515.639 4.777 30 40 KJEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](CCC(N)=O)C(=O)O)C2=O)cc1OCC 101014779 KJEJRLFMIDLNMK-WKSXIXGESA-N 522.689 4.745 30 40 KJEB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl 101311976 OPILNFQWSLJPDR-PTQIGICGSA-N 584.547 4.731 30 40 KJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(N(C)C)cc1 102716340 ZMPIZMPPEBNHIX-ONQGDUAMSA-N 500.595 4.708 30 40 KJEB C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1 223381151 HHURLIJSQHCVJJ-NDEPHWFRSA-N 554.112 4.643 30 40 KJEB C=CCOc1c(I)cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OCC 408795347 KXNXJLPEICLARF-OAQYLSRUSA-N 557.384 4.996 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccc(C#N)cc4)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1 408836482 RQRLIYBSZXYTCZ-JLKMOJGBSA-N 579.678 4.648 30 40 KJEB C/N=C1/S/C(=C\c2cc(I)c(OCc3ccc4c(c3)OCO4)c(I)c2)C(=O)N1C 408855626 HJWVXNRQXWEBNC-DVELPCAWSA-N 634.233 4.735 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 408860827 FYSNCDIBOPTRJO-UQDCTOEPSA-N 570.070 4.902 30 40 KJEB COc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] 408881919 PCNLZBIOFGKWQI-STZFKDTASA-N 525.564 4.571 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc(OC)c1OCc1ccccc1C#N 408914510 QEWFNUNFICFKPL-ZMOGYAJESA-N 511.509 4.680 30 40 KJEB N#Cc1ccccc1COc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1Br 409129013 QIBPXDKLHNSPTO-RGVLZGJSSA-N 621.307 4.557 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(N)=O)c(Cl)c1Br 409326721 NFUFGKNRUYEKJO-UHFFFAOYSA-N 600.695 4.672 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@H](C)C(=O)OC)cc1Br 409328054 YNAVGPQYUOMUQU-CYBMUJFWSA-N 581.261 4.705 30 40 KJEB COC(=O)COc1c(OC)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)c1Cl 1531385588 WBMKDVODAXVCFW-XODNFHPESA-N 556.800 4.922 30 40 KJEB CC[C@H](C)[C@H](N/C=C1\C(=O)C[C@@H](C)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1nc2ccccc2[nH]1 1547138856 VCJZDZHJZOPHHQ-OHZIOETESA-N 552.027 4.986 30 40 KJEB COC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(OC)cc3)N(Cc3ccccc3)C2=O)cc1 9850851 AXZDLUCCNZZNSX-GDHFJQHYSA-N 503.580 4.642 30 40 KJEB Cc1ccccc1OCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)cc1 20229240 ICYNVEFWOSNFBE-NDEPHWFRSA-N 514.622 4.983 30 40 KJEB CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1 53337324 DCHHFRWCCWYDEC-FPTDNZKUSA-N 534.590 4.743 30 40 KJEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@H]3c3ccc(O)c(OC)c3)sc2c1 97969757 FQZGWZYLOAHKIS-RUZDIDTESA-N 560.584 4.963 30 40 KJEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3cccc(Br)c3)oc12 97971034 IQLXQAXOARTDBC-QHCPKHFHSA-N 555.425 4.505 30 40 KJEB CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c(=O)n1-c1ccc(Cl)cc1 97981764 NTYFAHIMYVNPBG-WHGIRICVSA-N 533.993 4.839 30 40 KJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2cc(Br)c(O)c(OC)c2)cc1 98047189 UQACOLVUVRVFSR-QHCPKHFHSA-N 559.457 4.648 30 40 KJEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N(CCOC)C2=O)cc(I)c1O 100275658 ZJQZMZSUMDGAOL-CEOOYPSPSA-N 524.380 4.646 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C 101278011 ZUNBYYPQBOKJAI-MRJHHRETSA-N 549.561 4.646 30 40 KJEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(Sc3cccc4cccnc34)c([N+](=O)[O-])c2)c(S(=O)(=O)N2CCOCC2)c1 103766988 AESDVLSCVLVWCB-OGLMXYFKSA-N 594.631 4.669 30 40 KJEB CCOC(=O)CN1C(=O)S/C(=C/c2cc(I)cc(I)c2OCc2ccccc2C#N)C1=O 150427002 UUKUJDFHZYISKL-QGMBQPNBSA-N 674.254 4.946 30 40 KJEB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(I)c1OCc1ccccc1C#N 205790555 STTZLZNLUWSPDG-LPYMAVHISA-N 617.465 4.799 30 40 KJEB O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 253487673 NXADPDOIJIXCOX-XDZVQPMWSA-N 508.961 4.718 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Cl)c3OCC#N)c(=O)n2[C@H]1c1ccccc1Cl 408821214 DVBDGJGXOZVTCH-RZXXJPOTSA-N 562.862 4.661 30 40 KJEB C=CCOc1cc(Br)c(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1OC 408938929 MICOJKNOFOVRMX-FQKMCRJQSA-N 627.557 4.921 30 40 KJEB COC(=O)[C@@H](C)Oc1c(Br)cc(Cl)cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O 409285990 YECXPVUOWVHVRX-SNVBAGLBSA-N 557.626 4.706 30 40 KJEB COC(=O)[C@@H](C)Oc1c(I)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OC 409291983 RRRZKECPJBJZJR-MRXNPFEDSA-N 589.430 4.880 30 40 KJEB CCOC(=O)COc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 409405571 ONIBVEVQXGSMMQ-UHFFFAOYSA-N 551.353 4.558 30 40 KJEB COC(=O)COc1c(Br)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531214973 LEHHUPSMKIXZDZ-MRUKODCESA-N 596.232 4.561 30 40 KJEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC 8441502 NIBSGYJSFDSHKX-SFBLDSMTSA-N 521.610 4.955 30 40 KJEB CCc1ccc(S(=O)(=O)/N=C2/S[C@@H](CC(=O)Nc3ccc(C)cc3)C(=O)N2c2ccccc2)cc1 8834247 YBNAHTGJNCOSSC-GYRUEZOASA-N 507.637 4.780 30 40 KJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(OC)c(OC)c2OC)cc1OC 13571726 YDRPHXBRZSLUFJ-GYCJOSAFSA-N 506.555 4.984 30 40 KJEB COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)ccc1OCCC(C)C 16735086 BJKSITCYFXAMIH-UZTOHYMASA-N 522.642 4.583 30 40 KJEB CCc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20390022 FXKMSDUJTIYMIY-HHHXNRCGSA-N 506.643 4.584 30 40 KJEB CCOC(=O)c1c(-c2ccc(OC)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)c1-c1ccccc1 82178577 JFVOFTLGWNTAFL-PNJRNSHESA-N 720.753 4.864 30 40 KJEB COC(=O)[C@@H](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)c1ccccc1 85907059 FZMJVIPEDOROSZ-KZEMZETPSA-N 520.670 4.879 30 40 KJEB 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]5C(=O)C[C@]43C)[C@@H]2[C@]1(C)O 95910675 BHHKBYFDFSIXJN-WQMBMQKBSA-N 500.676 4.562 30 40 KJEB biogenic,in-vitro O=C(O)[C@H](CCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 98001574 GAXUGMHTNWWJPM-YFKPBYRVSA-N 638.246 4.779 30 40 KJEB COC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@@H]1c1cccs1 100159941 ZHIKKBHJHWLPKW-KWOQKUFVSA-N 532.593 4.634 30 40 KJEB O=C(OCC(Cl)(Cl)Cl)N1[C@H]2C=C[C@@H](N1C(=O)OCC(Cl)(Cl)Cl)[C@@]13CCC[C@@]21O3 104075300 OTNXCEZAJIBNHE-JDNZLRHBSA-N 515.004 4.531 30 40 KJEB COc1ccc(S(=O)(=O)/N=C(/[C@@H]2CC3=CC[C@@H]4[C@H](C(=O)C[C@@]5(C)C(=O)CC[C@H]45)[C@]3(C)C2)N2CCCC2)cc1 104094574 BZYUSCTZJZVZLI-XANSVICFSA-N 538.710 4.815 30 40 KJEB Cc1ccc(C)c(/C=c2/s/c(=C(/C#N)C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)n(-c3cccc(C(F)(F)F)c3)c2=O)c1 159345755 ZHWUFTWDHZQUHM-DCSHUMBFSA-N 666.747 4.851 30 40 KJEB O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@H]3[C@@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 230009564 RGLJPLOSORMVDC-ZJSPYRCASA-N 526.951 4.857 30 40 KJEB COC(=O)C1=C(C)N/C(=C/c2ccc(CN(Cc3ccc(C)cc3)S(=O)(=O)c3ccc(Cl)cc3)o2)C1=O 408879657 CGHYZWMNKCFLAE-ZVHZXABRSA-N 541.025 4.593 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OCC#N)ccc4ccccc34)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408938341 LMKKSWPEHBUPBZ-LAUBZIAYSA-N 567.667 4.641 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Cl)cc(Cl)c1OCc1ccc(C#N)cc1 408951257 MXXYKSMHXNWEHG-PBBAZZSJSA-N 668.534 4.965 30 40 KJEB 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 409029625 BYYQPSIDAPMKMS-ZJTZAHLKSA-N 657.583 4.930 30 40 KJEB COC(=O)COc1c(Br)cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1Br 409169721 YOOZEJPINRSBDG-CAOOACKPSA-N 566.227 4.872 30 40 KJEB Cc1ccc(NC(=O)COc2c(Br)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2Br)cc1 409405650 OZRHGWDLTFUPKY-WWLNLUSPSA-N 587.268 4.679 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409407477 UFGBTAARTBDSRT-INIZCTEOSA-N 520.929 4.838 30 40 KJEB C=CCn1c(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c(C(=O)OCC)sc1=S 6146146 PFOQPBCNQYOLKH-UHFFFAOYSA-N 509.656 4.756 30 40 KJEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(OCc2ccccc2)c1)c1cccs1 16734855 MLQQRPRJVJPGKQ-SANMLTNESA-N 518.635 4.628 30 40 KJEB COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)ccc1OCc1ccccc1 97969312 HHGWHZMKKFNYSY-SSEXGKCCSA-N 581.625 4.911 30 40 KJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(C(=O)OC)cc2)cc1 98047489 VHKPAUUZODVPKW-JOCHJYFZSA-N 564.616 4.987 30 40 KJEB COc1ccccc1NC(=O)/C(C#N)=c1\s/c(=C/c2ccc(-c3ccccc3Cl)o2)c(=O)n1-c1ccccc1 100988719 QEPKRVFUMBFREL-LOKDYWJISA-N 554.027 4.963 30 40 KJEB O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc(Br)cc1 102510804 LEKRUPLBMKGMFB-NHFXJNLRSA-N 500.780 4.811 30 40 KJEB C=CCOC(=O)c1cc(I)c(OCc2ccc(Br)cc2)c(OC)c1 226329170 DWVBWUAUKNEEAZ-UHFFFAOYSA-N 503.130 4.984 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 408785008 FHDFHNOLYQZPSG-LBLGWMPZSA-N 563.679 4.961 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Br)c2)C(=O)NC1=S 408901668 AFOPSEMMNSPEDC-RIYZIHGNSA-N 509.784 4.633 30 40 KJEB COc1cc(/C=N\n2cnc3sc4c(c3c2=O)CCCC4)ccc1OCC(=O)Nc1cccc(C)c1 409007562 PEAGPLODOICCHP-NUJZUDFISA-N 502.596 4.554 30 40 KJEB C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1cc(Cl)ccc1OC)C(C(=O)OCC)=C(CCC)N=2 409041989 WRJOOKYWMKEMRR-OCEWKHMESA-N 553.080 4.805 30 40 KJEB CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(=O)N1CCOCC1 409328011 YCSVWGDYEVDXIJ-QGZVFWFLSA-N 650.368 4.954 30 40 KJEB NC(=S)N/N=C/c1cc(I)c(OCc2ccc(Cl)cc2Cl)c(I)c1 409383708 BCLWUDWFXOPELA-AERZKKPOSA-N 606.054 4.949 30 40 KJEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1Oc1ccc([N+](=O)[O-])cn1 409403648 ISHVRPBAJNAACZ-UHFFFAOYSA-N 538.476 4.958 30 40 KJEB C#CCOc1cc(Br)c(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc1OC 1531255948 XNTVBBNICXYHNW-DHRITJCHSA-N 533.220 4.777 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)N2CCOCC2)cc1Br 1531296723 PBIWSRMBHIAQBG-BRQOLZEGSA-N 636.341 4.563 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(=O)O)c([N+](=O)[O-])c1 1531317397 HYYBUXNGBMIKIF-OLLYESQCSA-N 582.205 4.689 30 40 KJEB CCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)C[C@H](c1ccc(OC)c(OC)c1)C2 6197143 MFXDUUWYURMCER-NGOKVRLYSA-N 521.610 4.654 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br 8399779 UJXYBOIIQXPZRK-FSEOGBMLSA-N 634.508 4.710 30 40 KJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@H]3c3ccccc3F)sc2c1 9452003 WVTLCABZGCHUQX-HSZRJFAPSA-N 518.522 4.998 30 40 KJEB COc1ccc(CCN2C(=O)[C@H](CC(=O)Nc3ccc(C(=O)O)cc3)S/C2=N\c2ccccc2)cc1 9850338 VVELXUOCRVDYED-GDHFJQHYSA-N 503.580 4.596 30 40 KJEB Cc1c(Cl)cccc1-n1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)nc2ccccc2c1=O 12312240 SFQOJESQKTXLJC-UHFFFAOYSA-N 505.943 4.858 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1C 17166856 CUJWEONNSQNYDL-ZSQFBXSQSA-N 503.595 4.718 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@@H]2c2ccc(OC)c(OC)c2)nc1C 97956888 MAELHERNADQBAS-QHCPKHFHSA-N 564.616 4.911 30 40 KJEB COC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(F)cc1 100152198 PLAOICCFBXNWGK-LGPLSSKUSA-N 574.580 4.720 30 40 KJEB N#C/C(C(=O)Nc1ccc(Cl)cc1)=c1\s/c(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)n1-c1ccccc1 102667595 PDQYSWDMZITXED-WEKOCHBRSA-N 568.998 4.862 30 40 KJEB COc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1OC(=O)c1ccc(C)cc1 113831464 YYIAEWSVGWKNHM-TWKHWXDSSA-N 529.645 4.834 30 40 KJEB 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(=O)O)[C@@H]5CCOC(C)(C)C5)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 150398592 KQOPKFIJUXNNOY-NMMQQZMKSA-N 667.888 4.992 30 40 KJEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OC 214602741 JMKMIJCSUUQWGX-XDHOZWIPSA-N 519.360 4.857 30 40 KJEB COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc(-c5ccc(I)cc5)o4)c(=O)n32)cc1 408731227 YYRDMQUPQWYVHK-AQIZGWBQSA-N 596.446 4.697 30 40 KJEB C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(SC)cc1)C(C(=O)OCC)=C(c1ccccc1)N=2 408775214 RIFQNHGVBJCBIP-RWDZFFNTSA-N 566.704 4.670 30 40 KJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(I)c(OC)c(I)c1 408793110 DBROGSUWDVOGNL-KRWDZBQOSA-N 613.189 4.646 30 40 KJEB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc1OCC 408869806 UGGRVNUHPDEICM-NDENLUEZSA-N 504.486 4.791 30 40 KJEB COc1ccc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] 408898159 VFNWBFMVVZTDSG-STZFKDTASA-N 525.564 4.571 30 40 KJEB CCOc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc(Br)c1OCC(=O)OC 408960725 ICXMUKASFCXRAB-WOJGMQOQSA-N 505.390 4.600 30 40 KJEB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cn(Cc4ccc(C#N)cc4)c4ccccc34)c2=O)=N1 409045950 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C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Oc4ccccc4)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 2592348 FIGYYSYVAUBMES-LAUBZIAYSA-N 568.651 4.774 30 40 KJEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4Cl)o3)c(=O)n2[C@H]1c1ccc(OC)cc1 2665621 GEYDWOGWGXXSRV-SJJVXOANSA-N 547.032 4.886 30 40 KJEB COc1ccc(CN2C(=O)C[C@@H](C(=O)Nc3cccc(C(=O)O)c3)S/C2=N\c2ccc(OC)cc2)cc1 9763415 NDXYYOKRYHXYOA-GDHFJQHYSA-N 519.579 4.563 30 40 KJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccccc3)cc2)c1 102718476 UQFSUPLWCHCQRA-WGGXKBPPSA-N 526.633 4.718 30 40 KJEB Cc1c(/N=C/c2ccc(OC(=O)c3ccco3)cc2OC(=O)c2ccco2)c(=O)n(-c2ccccc2)n1C 102946588 OYWMKSUVOXNGNR-STBIYBPSSA-N 511.490 4.859 30 40 KJEB COc1cc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])ccc1OCCC(C)C 102982286 ZPIUXHZZDVBAKF-JVWAILMASA-N 556.597 4.973 30 40 KJEB CCOc1cc(Br)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)cc1OCC 245229060 MDTXSEUMNYDRFO-AYUNECQLSA-N 682.659 4.984 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(Br)c1OC 408759914 NZVVKFDANCZOHP-MHWRWJLKSA-N 534.204 4.924 30 40 KJEB C#CCOc1c(Br)cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1OC 408916715 GKOJBFYORMZUSR-WOJGMQOQSA-N 503.330 4.614 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(OC)c(OCc2ccccc2F)cc1Br 408959021 XYAYWHBYMHQSSE-ZZPIOTAZSA-N 701.546 4.696 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(O[C@@H](C)C(=O)OC)c(OC)c1 409280581 KIGCYOUNQCBPFL-ZDUSSCGKSA-N 628.261 4.547 30 40 KJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OCc1cccc(C(=O)O)c1 409284418 LHPYGQCHSPVIHL-UHFFFAOYSA-N 522.355 4.635 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)N2CCOCC2)c(Br)c1 409320039 BDHHDYGLBRWOOI-UHFFFAOYSA-N 626.733 4.647 30 40 KJEB CCOc1cc(/C=N\N2C(=O)CSC2=S)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 409346688 LAJVTGFFQRWGAJ-NKVSQWTQSA-N 510.391 4.529 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1sc2c(c1C(=O)OCC)CCCC2 409354917 BBWLLMLZZDEDDW-UHFFFAOYSA-N 574.128 4.895 30 40 KJEB Cc1ccc(NC(=O)COc2c(Cl)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2Br)cc1 409406501 QWWICOSEJLPUEH-WWLNLUSPSA-N 542.817 4.569 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(=O)O)c(OC)c1 1531238912 ZMNIYUCKSKNYSL-OPEKNORGSA-N 522.783 4.509 30 40 KJEB CCOC(=O)[C@@H](C)Oc1cc(N(C)C)ccc1/C=N/n1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O 1531333456 RHHVAEPUZGWHPO-UYXPTBCOSA-N 543.462 4.951 30 40 KJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1OCC 9007518 VXQFZQUKETUDLJ-CZNAVJSXSA-N 510.631 4.646 30 40 KJEB CCOc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)C(=O)N1[C@@H](C)COC 16035487 SXQSFSNOCPNNBW-NSHBJNHMSA-N 520.995 4.642 30 40 KJEB COC(=O)[C@H](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)c1ccccc1 17058450 FZMJVIPEDOROSZ-KUKYTWTLSA-N 520.670 4.879 30 40 KJEB CCOc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1O 97939738 VWSCDOWIYZDYOF-XOVJRCOKSA-N 554.621 4.844 30 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4.639 30 40 KJEB C=CCc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc(Br)c1OCC(=O)O 408769150 OWAPMMUZWJHDSZ-UQQMVDRBSA-N 503.418 4.803 30 40 KJEB C#CCN1C(=O)S/C(=C/c2cc(I)c(OCc3ccc(F)cc3)c(OC)c2)C1=O 408917040 LIMLKCCAKJDKOL-WOJGMQOQSA-N 523.323 4.687 30 40 KJEB CCOc1cc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3C)N(C)C2=O)c(Br)cc1OCC(=O)O 408932105 UCMATMCQADASNN-KVDPQEBZSA-N 549.399 4.552 30 40 KJEB CCOc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)ccc1OCC(=O)Nc1ccc(C)cc1 409008689 ZYCAZBVSOZPCQX-FJEPWZHXSA-N 516.623 4.944 30 40 KJEB CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2cn(CC(=O)N3CCOCC3)c3c(CC)cccc23)C1=O 409126346 OOESIIDIOSLQER-UQQQWYQISA-N 559.688 4.915 30 40 KJEB CCOC(=O)C1=C(Nc2ccc(OCC)cc2)S/C(=C\c2cn(CC(=O)NCCOC)c3c(CC)cccc23)C1=O 409142342 KWDJULAVGMIZPA-UQQQWYQISA-N 577.703 4.909 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(C(=O)O)cc2)c([N+](=O)[O-])c1 409285976 XICBTYZUVUJPCM-UHFFFAOYSA-N 551.353 4.789 30 40 KJEB COC(=O)COc1c(Br)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409289524 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KJEB 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 70692181 PNKPXMGPKYVKDW-CAZJTBESSA-N 522.686 4.885 30 40 KJEB biogenic Cc1nnc(SCc2ccccc2)n1/N=C/c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1 100151231 IKDSRYXILPRBOX-OCSSWDANSA-N 571.663 4.720 30 40 KJEB CCOC(=O)C1=C(N)N(c2cc([N+](=O)[O-])ccc2C)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccs3)C2)[C@@H]1c1cccnc1 100173575 KMDBGTVUTBBXCC-DCEDVJGZSA-N 602.669 4.887 30 40 KJEB C=CCOc1ccccc1C(=O)[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@]12C(=O)Nc1ccccc12 101328857 YJCQJBAJEUOBOE-KDLQGFRMSA-N 540.019 4.919 30 40 KJEB CCC(=O)NC(=S)Nc1ccc(/N=C/c2cc(I)cc(I)c2O)cc1 109509874 HBBCTRXHEPIEOU-AWQFTUOYSA-N 579.201 4.575 30 40 KJEB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cc(Br)c(OCc2ccccc2)c(Br)c1 408725874 QMWBXNSASDMPEV-HVHFJVNXSA-N 530.216 4.932 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3OCc3ccc(C#N)cc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 409149593 KSUXERHBGBCLSN-GWRYVSOYSA-N 630.122 4.920 30 40 KJEB 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)cc1 409177680 HVQBKRSWHPQPHR-BDVBEVMESA-N 579.656 4.585 30 40 KJEB CCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(Br)cc1OCC(N)=O 409279777 IBWQAWVBYHFFCU-UHFFFAOYSA-N 589.368 4.990 30 40 KJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC#N 409283618 JRTZIBXGOCBBEQ-UHFFFAOYSA-N 504.182 4.829 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OC)c([N+](=O)[O-])c1 409315155 HZDODKGVWCNQGH-UHFFFAOYSA-N 524.169 4.673 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409354087 XWBKUPBGWAKJMU-KRWDZBQOSA-N 542.061 4.905 30 40 KJEB C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(Br)cc1C 409356959 OVXGURLIVSFOSB-UHFFFAOYSA-N 514.449 4.504 30 40 KJEB C=CCc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)OC 1531197268 NJPQUCQIKIKDEW-MUXKCCDJSA-N 542.430 4.628 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)nnc1-c1ccc(Cl)cc1 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CCN(CC)c1ccc(/N=C(/C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)C(=O)c2ccc([N+](=O)[O-])cc2)cc1 100998463 JZRDXDBEKVWEMJ-QCWLDUFUSA-N 560.563 4.608 30 40 KJEB O=C(C[C@@H]1S/C(=N/S(=O)(=O)c2ccc(Br)cc2)N(C2CCCCC2)C1=O)Nc1ccccc1 101042738 GEWAAHVNLKLHLU-FXFSXJFASA-N 550.500 4.799 30 40 KJEB COc1cccc(NC(=O)C[C@H]2S/C(=N/S(=O)(=O)c3ccc(Br)cc3)N(C3CCCCC3)C2=O)c1 101042760 DEPLQXSPYVQPFU-RTGZZVAKSA-N 580.526 4.808 30 40 KJEB CCOc1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2-c2ccccc2)cc1 102883812 CBOBQZCQKQRBTK-RMCPPYIKSA-N 578.606 4.608 30 40 KJEB CCOc1ccc(N=[P@]2(N3CCOCC3)c3c(C)nn(CCC#N)c3N=C(c3ccccc3F)N2C)c([N+](=O)[O-])c1 102940368 DRZKXHZZGXOWRZ-VQJSHJPSSA-N 580.561 4.895 30 40 KJEB O=C(C1=C[C@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 103526528 RGLJPLOSORMVDC-ASDGIDEWSA-N 526.951 4.857 30 40 KJEB C=CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1Cl 408822940 CWRAOANDXASVCX-XOYGFPHKSA-N 543.472 4.978 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 408911105 JCZFWMIXHNJOSO-AHQATDLNSA-N 644.547 4.999 30 40 KJEB CCOc1cc(/C=N/Nc2cc(N(C)C)nc(N(C)C)n2)cc(Cl)c1OCCOc1cccc(OC)c1 408970916 DWQOAAURNQOFKH-OGLMXYFKSA-N 529.041 4.573 30 40 KJEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)cc1 409037763 ZASCGECXPSLJJT-MKWGYRPRSA-N 553.080 4.805 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C#N)cc4)c(Br)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409048847 PFISZOGXOAIPTR-GHLYMGRZSA-N 746.636 4.962 30 40 KJEB C#CCOc1c(Cl)cc(/C=C2\SC(NC(=O)c3ccccc3C)=C(C(=O)OCC)C2=O)cc1OC 409051230 JMCNYSYOTYKOKM-ZHZULCJRSA-N 511.983 4.531 30 40 KJEB NC(=S)N/N=C/c1cc(I)c(OCc2cccc3ccccc23)c(I)c1 409081280 KGGQNVNBHZNAOZ-AUEPDCJTSA-N 587.224 4.795 30 40 KJEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Br)c1OCC(=O)OC 409106100 KUPXTOXMBWTCMW-PGGKNCGUSA-N 520.258 4.773 30 40 KJEB C#CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1OCC 409230205 CJZAUZAKQQLERD-CIAFOILYSA-N 545.411 4.543 30 40 KJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(-c4ccc(S(=O)(=O)NC(C)=O)cc4)o3)cc12 409291042 BPLJCTSUKPPIJM-UHFFFAOYSA-N 582.594 4.785 30 40 KJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCc1ccc(C(=O)O)cc1 409297789 MLEZMYKMEHTLID-UHFFFAOYSA-N 567.352 4.544 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)OC 409315240 URRDVTFMKPYLER-LBPRGKRZSA-N 551.781 4.668 30 40 KJEB CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C/NN2CCN(C3CCCC3)CC2)C(=C4O)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 585656250 RISDZDVHYCURHD-BFYHYZIMSA-N 877.045 4.739 30 40 KJEB C=CCc1cc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(=O)O 1531326794 QNNANDYJFRSOMW-MZJWZYIUSA-N 528.403 4.584 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 1531385581 OMASPZYAHFINMI-NEZLHVBRSA-N 565.380 4.947 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCC(=O)Nc2ccc(C(N)=O)cc2)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547139433 PZJHRBBZDPMXBX-YRCILPBRSA-N 708.189 4.842 30 40 KJEB biogenic COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(OC)c(OC)c3)[C@@H]2c2ccc(OC)cc2)cc1 1413312 ROONFSAGPSWULU-AREMUKBSSA-N 503.551 4.542 30 40 KJEB COc1ccc(-c2cc(-c3ccccc3)n([C@H]3OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)c(=S)c2C#N)cc1 6004540 ZAHOVOIQMKUJOL-OLQMUTRHSA-N 576.627 4.756 30 40 KJEB C=CCNC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(OC)cc3)N2C1=O 8791324 BSYNXZQHDXQBTG-AHKZPQOWSA-N 506.562 4.575 30 40 KJEB biogenic COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@H]3c3ccc(Br)cc3)oc12 9177559 SGUZQOJWQDGNGC-MRJHHRETSA-N 513.388 4.577 30 40 KJEB Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(O)cc1 9312977 IJXFVKSBCORHIW-MHZLTWQESA-N 500.595 4.810 30 40 KJEB COC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@@H]1c1ccc(F)cc1 36037281 MOQVADOVDSQPPX-HVCNVCAESA-N 526.564 4.573 30 40 KJEB CCOC(=O)COc1c(I)cc(/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)cc1I 97960098 CDCXGLGSNPXMEK-SXGWCWSVSA-N 652.223 4.868 30 40 KJEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 101311788 UFNCKTGZBKCRDN-XEKMLKPTSA-N 540.482 4.707 30 40 KJEB COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OCc1ccccc1Cl 408728135 WBSIZWITOCPBJS-OGLMXYFKSA-N 508.026 4.759 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccccc4C#N)c3)c(=O)n2[C@@H]1c1ccc(C)cc1 408835255 YCWBCJQKOUHSCJ-USDTVRPUSA-N 549.652 4.557 30 40 KJEB C/N=C1/S/C(=C\c2cc(I)c(OCc3ccccc3F)c(OC)c2)C(=O)N1C 408858592 UHVDPEAOFHWZDA-PQUPTFKKSA-N 512.344 4.550 30 40 KJEB C#CCOc1ccc2ccccc2c1/C=c1\sc2n(c1=O)[C@@H](c1cccs1)C(C(=O)OCC)=C(CCC)N=2 408928285 ZEFOLHMLPSLAFF-WHNPURCTSA-N 542.682 4.805 30 40 KJEB CCN1C(=O)/C(=C\c2cc(I)c(OC)c(OC)c2)S/C1=N\c1cccc(C(=O)O)c1 409068285 LCMHYUZUBAEXIM-HLNFITAXSA-N 538.363 4.631 30 40 KJEB C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc1OCC 409138378 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N#Cc1ccc(Oc2ccc(-n3c(=O)c4cc5c(=O)n(-c6ccc(Oc7ccc(C#N)c(C#N)c7)cc6)c(=O)c5cc4c3=O)cc2)cc1C#N 4015299 GQVIDSFYVQSAGB-UHFFFAOYSA-N 652.582 4.962 30 40 KJEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1 8816969 GOEZPPIIOCDBJW-DFXXOVSGSA-N 520.670 4.736 30 40 KJEB C=CCNC(=S)N/N=C/c1cc(Br)c(OC(=O)C23CC4CC(CC(C4)C2)C3)c(OC)c1 9310620 ARJKICLZEDSJLF-LGJNPRDNSA-N 506.466 4.564 30 40 KJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cc(Br)c(OC)c(OC)c1 9968655 XTLAAAIRTRCNKA-VYAXVDJTSA-N 501.377 4.697 30 40 KJEB CCOc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O 9985774 JXWJBPDULVOJNO-LZJCXSABSA-N 509.624 4.936 30 40 KJEB C=CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(Br)cc1)C(C(=O)OCC)=C(C)N=2 100307390 LVGZQGHETFEKNI-CVGPFBNFSA-N 618.347 4.888 30 40 KJEB COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(-c4ccc(Br)cc4)o2)C(C(C)=O)=C(C)N=3)cc1 408730483 RGQFKAPGJBBWQO-ZDGAQAAHSA-N 549.446 4.855 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(C#N)cc4)c(OCC)c3)c(=O)n2[C@H]1c1ccc(C)cc1 408828131 LOMRMZMIOGZOFT-DDIUQFJASA-N 593.705 4.956 30 40 KJEB CCOC(=O)c1ccc(COc2c(I)cc(/C=N\N[C@@H](O)COc3ccc([C@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)cc2OCC)cc1 408947343 JANKAWXVKULWQE-NGYDEBRISA-N 816.646 4.966 30 40 KJEB CN1C(=O)/C(=C/c2cc(Br)c(OCc3ccccc3C#N)c(Br)c2)N(C)C1=S 409040172 XWSCNFUBBFHPOR-MFOYZWKCSA-N 521.234 4.692 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCC)c2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409364877 NOWPXZDETQLLFU-MRXNPFEDSA-N 528.034 4.516 30 40 KJEB COC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccccc3)C2)[C@H]1c1cccs1 1422879 ZHIKKBHJHWLPKW-ZFJSRUIDSA-N 532.593 4.634 30 40 KJEB CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(I)c(OCc2ccccc2C#N)c(OCC)c1 8452841 BBWKJXTVAWCEOI-HSZRJFAPSA-N 614.436 4.995 30 40 KJEB COc1ccc(/C(=N\OC(=O)c2ccc([N+](=O)[O-])cc2)c2nccc3cc(OC)c(OC)cc23)cc1OC 33296843 AJPTWUPZGHITLE-XLVZBRSZSA-N 517.494 4.787 30 40 KJEB 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C=CCN1c2ccc(Cl)cc2C(c2ccccc2)=C(C(=O)NCCOc2cccc(C)c2)S1(=O)=O 224578222 HAEXEBSYJXLKAX-UHFFFAOYSA-N 509.027 4.939 30 40 KJEB O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3[C@@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1 230058867 UNYRSYNWGCAYEB-ZJSPYRCASA-N 598.409 4.735 30 40 KJEB CCOC(=O)[C@@H]1C(=O)C2=C([C@@H]3C(C)=NN(c4ccccc4)[C@H]3N[C@@H]2c2ccc(O)cc2)[C@H](C(=O)OCC)[C@@H]1c1ccccc1 254449702 TYFGCUCVYPVXBR-ZNOLEVQNSA-N 593.680 4.897 30 40 KJEB O=C1NC(=Nc2ccc(Cl)cc2[N+](=O)[O-])S/C1=C/c1cccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 408755081 YHIKNRGFWITHGG-RGVLZGJSSA-N 560.953 4.816 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Br)c3OCC#N)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408942922 RZRVFQXFQCXOEI-RWTNITNYSA-N 630.948 4.904 30 40 KJEB CCOc1cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccc(Cl)cc1 408957834 UIQRVKFXQFXGCK-XQFWEPFESA-N 653.132 4.838 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(I)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1I 409283243 RRBCPLGVRYHKQV-NSHDSACASA-N 710.104 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C=CCOc1ccc2ccccc2c1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OCC)cc1)C(C(=O)OCC)=C(C)N=2 408823379 FHQBRQKBGUJGHG-ZIRCPPMYSA-N 554.668 4.915 30 40 KJEB C=CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC 408836981 XKOJXCOQLARAET-ZDQFFALBSA-N 644.531 4.675 30 40 KJEB CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Br)c1OC(=O)c1ccc(OC)cc1 408890769 YWTVLMRVLFHHSP-CVKSISIWSA-N 547.427 4.696 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cn(Cc2ccccc2Cl)c2ccccc12 408950553 MHQHDTBPOLDRFX-NGKRXKQJSA-N 632.117 4.864 30 40 KJEB CCCCCCCCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1 408993946 XQBLPHFYRSVUFC-JOCHJYFZSA-N 542.483 4.658 30 40 KJEB CCOC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(OCC)c2)C1=O 409041568 KAMDRWIODSLSNU-RGVLZGJSSA-N 500.960 4.789 30 40 KJEB C=CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCC(C)CC3)c3ccc(Br)cc23)C1=O 409126045 NQZTXIUJUZFQGW-JAIQZWGSSA-N 502.434 4.885 30 40 KJEB CCOC(=O)COc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1I 409286641 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C[N+](C)(C)CCCNS(=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 100022494 FGTDPZOJJFPWCB-UHFFFAOYSA-N 599.327 4.969 30 40 KJEB CCCCCOc1ccc(/C=c2\s/c(=C(/C#N)C(=O)Nc3ccccc3OC)n(-c3ccccc3)c2=O)cc1OC 102666765 QHTZXRWTUZUMJS-OWLDCREYSA-N 569.683 4.627 30 40 KJEB COc1ccccc1CN/N=C/c1cc(I)c(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1 104402433 RPCMEXQOGOCDHR-DHRITJCHSA-N 547.349 4.919 30 40 KJEB C[C@@H](OC[C@@]1(c2ccccc2)CC[C@](C#N)(n2cn[nH]c2=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 138899050 ACZWFJDLNLZWDP-ZGNKEGEESA-N 539.480 4.885 30 40 KJEB CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(Br)ccc3OCC#N)c(=O)n2[C@@H]1c1ccc(Cl)cc1 163597391 RMAAMRSRKMRDDH-JKALPCAWSA-N 626.838 4.659 30 40 KJEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc(I)c1OCc1ccccc1 408722050 CPXJLKSVWOOOOC-HKDPJJQSSA-N 568.411 4.800 30 40 KJEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1OCC 408810696 PUEAZMZSVPIBMX-GXDHUFHOSA-N 552.752 4.575 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Cl)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 408986811 NEWVTEJCGNSJRC-ZYSRDMNZSA-N 616.095 4.509 30 40 KJEB C=CCN1C(=O)N/C(=C/c2cc(I)c(OCc3ccc(C)cc3)c(I)c2)C1=O 409146191 RPJPZKXCUJSJTP-WOJGMQOQSA-N 600.194 4.862 30 40 KJEB C=CCn1c(SCC(=O)Nc2c(C)cc(I)cc2C)nnc1[C@H](C)NC(=O)c1ccccc1 409354220 ANSFYSSVGXDFRG-KRWDZBQOSA-N 575.476 4.907 30 40 KJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@@H]1c1cc(OC)ccc1OC 20229479 ACTULTUHYBRLBR-DEOSSOPVSA-N 517.022 4.676 30 40 KJEB O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 101311796 RXNUSZKHJWVMDV-DRBOBSPCSA-N 536.519 4.958 30 40 KJEB Cc1cc(OC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(Br)cc1 102860479 FSRMKNUXJDBVOL-AYWGPLOBSA-N 515.448 4.918 30 40 KJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)cc1OCC 102890064 SGUIRXDCDSDEKC-JVJOXMINSA-N 514.578 4.824 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(OC)c1OCc1ccc(C)cc1 103842419 KHOJJYJKCRCWGS-YDZHTSKRSA-N 526.545 4.706 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl 112265694 FKEGFJKBVOACDP-ZDUSSCGKSA-N 534.425 4.691 30 40 KJEB 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)c(C)c1 245228640 ALXRYZSTWVMTRR-XDLFBFRYSA-N 600.807 4.579 30 40 KJEB C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)cc1)S(C)(=O)=O 408544218 AOSRNUSZSZCIMN-UHFFFAOYSA-N 554.477 4.999 30 40 KJEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc(I)c1OCc1ccc(Cl)cc1 408726918 VVZOZHKGVZPBLQ-JHDIPIASSA-N 562.791 4.673 30 40 KJEB C#CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@H](c1cccc(OC)c1)C(C(=O)Nc1ccccc1)=C(C)N=2 408775453 SWCXTJZKRFSUSR-FHMSYZJOSA-N 570.070 4.548 30 40 KJEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OCC 408923537 FVLRLVMIIKDVCT-ZJZHBOIVSA-N 563.679 4.593 30 40 KJEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Br)c1OCc1cccc(C(=O)O)c1 409099598 ORFZDRPQPSEKNG-BRJLIKDPSA-N 515.320 4.874 30 40 KJEB Cc1nc2ccccc2c(=O)n1N=Cc1cc(Br)ccc1OC(=O)/C=C/c1cccc([N+](=O)[O-])c1 409130981 JAVBZWOIBMQLGK-ICHVRRSJSA-N 533.338 4.877 30 40 KJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCC(=O)N1CCOCC1 409281874 NIDPHBRLRJJJMA-UHFFFAOYSA-N 626.733 4.818 30 40 KJEB C[C@H](Oc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1I)C(=O)O 409286948 RMKFIWULEIBFNW-LBPRGKRZSA-N 598.235 4.795 30 40 KJEB CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)C(=O)OC 409307766 WFUYXWANFSWEQJ-QGZVFWFLSA-N 556.531 4.939 30 40 KJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(CC)CC)[C@H]2c2ccc(OCC)c(OC)c2)cc1 9042633 UKEJACSQEDNFMZ-CZNAVJSXSA-N 510.631 4.646 30 40 KJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 9437120 SNWWDFHTVYNKJH-WTYVLRPYSA-N 512.606 4.729 30 40 KJEB O=C(N1CCOCC1)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F 68575708 SDCKSDMRHLPCBU-SVRRBLITSA-N 565.176 4.718 30 40 KJEB CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2CCc2ccc(F)cc2)cc1 97960356 XZSRSLRCTDEFMS-YYPLBKOFSA-N 563.607 4.904 30 40 KJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OCc3ccccc3)c(OC)c2)cc1F 98046408 BEUIGHUMRYSMCZ-MUUNZHRXSA-N 548.611 4.952 30 40 KJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@H]1c1cccc(Br)c1 102732071 OVSKMWDZMWLNEC-HOGKFDNTSA-N 502.405 4.860 30 40 KJEB O=C(O)c1cc(-c2ccc(/C=N\Nc3nc4nonc4nc3Nc3ccc(Br)cc3)o2)ccc1O 102779086 UQADKMXSTHQOPG-VROXFSQNSA-N 536.302 4.629 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@H]2c2cccc(Cl)c2)nc1C 102866920 HIZVPRMCCAUUGQ-YDJIHCHBSA-N 540.981 4.679 30 40 KJEB Cc1ccccc1[C@H]1N=C(N)N=C(SCC(=O)Nc2ccc(Cc3ccc(NC(=O)CSC4=NC(N)=N[C@H](c5ccccc5C)N4)cc3C#N)c(C#N)c2)N1 150426920 GOFBFXGFBUUKDB-PXLJZGITSA-N 768.933 4.926 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCc1ccccc1F 408856263 PXHIWIPMPQSISR-FYJGNVAPSA-N 500.482 4.528 30 40 KJEB CCCOc1c(I)cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OCC 408936484 KLKFOSISXSYLFE-JAIQZWGSSA-N 514.276 4.741 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2ccc3ccccc3c2)c1C 408947988 JZRDBAFBZVXBFP-JIPNOAAYSA-N 611.699 4.768 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(OCC)c1OCc1ccc(F)cc1 408949545 IIINSEGITGABAG-YDZHTSKRSA-N 544.535 4.927 30 40 KJEB C#CCOc1c(I)cc(/C=C2\SC(=S)N(CC(C)C)C2=O)cc1OCC 409042972 LZYSQYHJLUQRSW-YBEGLDIGSA-N 501.411 4.559 30 40 KJEB Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(O[C@H](C)C(=O)O)cc1 409278792 FZWHGSDZKKSNSC-MRXNPFEDSA-N 523.387 4.609 30 40 KJEB O=C(COc1c(Br)cc(Cl)cc1C=Nn1c(O)nc2ccccc2c1=O)Nc1ccc(F)cc1 409354361 DCKBMFCPIHOTRJ-UHFFFAOYSA-N 545.752 4.557 30 40 KJEB COc1cc(Br)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1O 1531210057 XNVBKPFSRPDXEZ-RMORIDSASA-N 509.198 4.815 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1OCC(=O)OC(C)C 1531234011 CWIIEBPEQNFFQS-RPPGKUMJSA-N 520.811 4.978 30 40 KJEB C=CCn1c(SCC(=O)Nc2sc(C(=O)OC)c(C)c2C(=O)OCC)nc2sc3c(c2c1=O)CCCC3 2083016 HVRSCQAGJGMEKO-UHFFFAOYSA-N 561.707 4.587 30 40 KJEB O=C(C[n+]1cccc(CNC(=O)c2ccc(OC(F)F)cc2)c1)Nc1cc(C(F)(F)F)ccc1Cl 3196389 YEPHNYXENQJAPX-UHFFFAOYSA-O 514.858 4.816 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccc(OCC)cc1 8416328 DHQVISDCYSOTCY-XCRWMPKNSA-N 533.621 4.808 30 40 KJEB Cc1ccc(/N=C2\C(=O)N(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3ccccc32)cc1Br 100100792 MAUDJOOEISVSLX-FVDSYPCUSA-N 534.414 4.913 30 40 KJEB COC(=O)c1ccccc1NC1=C/C(=N/S(=O)(=O)c2ccc(Br)cc2)c2ccccc2C1=O 100822253 LOECEOVHAAEPKV-MEFGMAGPSA-N 525.380 4.606 30 40 KJEB COc1ccc(/C(C)=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)S2)c(OC)c1 102922503 RCZHUHFAKORNIX-PSZMBVDESA-N 528.940 4.716 30 40 KJEB COc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3C)N(Cc3ccc4c(c3)OCO4)C2=O)c([N+](=O)[O-])c1 102961034 BKUZYJIOEONAGF-MLNTVTBVSA-N 548.577 4.801 30 40 KJEB COc1cc(Br)cc(/C=N/Nc2nc(=Nc3cc(Cl)c(C)cc3Br)nc(N3CCOCC3)[nH]2)c1O 408719800 SKFBMNURPQWPAE-KBKYJPHKSA-N 627.725 4.521 30 40 KJEB O=C(Oc1ccccc1-c1ccc(/C=N\N=c2[nH]c3nonc3[nH]c2=Nc2ccc(F)cc2)o1)c1ccccc1 408720952 HKBFJDSIJDEJFT-UHBFCERESA-N 535.495 4.665 30 40 KJEB O=C1NC(=Nc2cccc(I)c2)S/C1=C/c1cccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 408749419 OIYUUYHPUYHZHM-UDWIEESQSA-N 607.407 4.859 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC#N)c(Br)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408834228 UBKIHCJLFZSFMJ-MGSPXPDISA-N 630.948 4.904 30 40 KJEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(Br)c1)[C@H]1C=C[C@H]2C1 408873957 XSQTWWNUYZSVOY-FZQDYJCFSA-N 575.213 4.840 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(Cc4ccc(C#N)cc4)c4ccccc34)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 408920042 GMXKJDVIOPPSLY-KFOJKGMOSA-N 601.732 4.739 30 40 KJEB CN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)O)c(Cl)c2)S/C1=N/c1ccc(N2CCOCC2)cc1 408929489 KCQVJSCVPVNODT-VGKOFGDVSA-N 522.410 4.527 30 40 KJEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(I)c1OCc1ccccc1C#N 408930634 ZWJPOFHAAZYUKM-WWWHKXPLSA-N 533.391 4.672 30 40 KJEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1Br 408988288 QICRGGWCFKAMHC-LMKKRCETSA-N 599.506 4.710 30 40 KJEB C=CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(Cc2ccc(OCCC)c(OCC)c2)C1=O 409188422 HLWPSZCEDYKQLC-HMMYKYKNSA-N 543.414 4.863 30 40 KJEB COc1ccc(-n2c(C)cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c2C)c([N+](=O)[O-])c1 409280257 BBHWXVFASHTGHO-UHFFFAOYSA-N 510.348 4.674 30 40 KJEB O=C(O)COc1c(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409305109 MUKNAIVQXUERIS-UHFFFAOYSA-N 563.320 4.826 30 40 KJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCc1ccc2c(c1)OCO2 409308070 WBDXGBOLNGAMDA-UHFFFAOYSA-N 567.352 4.574 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c(Br)c1 409324010 QOHIPESDAZWVNI-UHFFFAOYSA-N 504.182 4.659 30 40 KJEB CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC#N 409324537 URNFLHVYJXYABX-AWEZNQCLSA-N 528.363 4.764 30 40 KJEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc1OCC 409387106 NSEJGDQAFCBHOF-LDADJPATSA-N 562.429 4.648 30 40 KJEB CCOC(=O)[C@H](C)Oc1ccc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1 1531318302 GSFXYZVAFPAATA-NUTJXVTOSA-N 500.393 4.885 30 40 KJEB C#CCOc1c(I)cc(/C=C2\S/C(=N\c3ccccc3)N(CCOC)C2=O)cc1OCC 2142138 MFRGEOYMMVZTHF-XZXOCULKSA-N 562.429 4.952 30 40 KJEB CC1=C(C(=O)c2ccccc2)[C@](NC(=O)c2ccco2)(C(F)(F)F)C(=O)N1CCc1ccc(F)cc1 2409561 MYGYSGACRIDCQY-RUZDIDTESA-N 500.448 4.691 30 40 KJEB CCOc1cccc(N2C(=O)C[C@@H](S/C(=N/c3ccccc3)NCCc3ccc(OC)c(OC)c3)C2=O)c1 8443420 RQHBLTIHDWFVIU-AREMUKBSSA-N 533.650 4.988 30 40 KJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(Br)cc1 20149738 KXXWCSASLGHKNL-IBGZPJMESA-N 506.466 4.833 30 40 KJEB COc1ccc(CN/C(=N\c2ccc(Cl)cc2)S[C@@H]2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1 33353869 QRENDNAVTODBDF-JOCHJYFZSA-N 523.998 4.889 30 40 KJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cc1 101287249 IQPYSRNPCXPGAA-UUALVTFQSA-N 504.627 4.519 30 40 KJEB COc1cccc([C@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCN(C)C)c1 102889724 XFNFXUJWKPUVRF-ONQGDUAMSA-N 500.595 4.566 30 40 KJEB O=C(Nc1ccccc1)C(/N=N\c1cc(S(=O)(=O)O)ccc1Cl)=N\Nc1cc(S(=O)(=O)O)ccc1Cl 104191526 QJVIIRVRIAKJNW-SHQFVNCNSA-N 572.408 4.635 30 40 KJEB CN1C(=O)/C(=C/c2cc(I)c(OCC#N)c(I)c2)S/C1=N/c1ccc(C(=O)O)cc1 408797409 RIYVWBHHNSTCCQ-XDUDMTAMSA-N 645.216 4.730 30 40 KJEB Cc1cc(C(=O)O)ccc1N=C1S/C(=C\c2cc(Br)c(I)o2)C(=O)N1C 408954594 TWQCYCCMQZOEOZ-QDTXFXTASA-N 547.168 4.887 30 40 KJEB C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)c1 408956747 ZNGJKRQBUUTCBX-PNZYDNNZSA-N 583.504 4.523 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(OC)c(OCc2cccc(C)c2)cc1Br 408958929 XJPMTNDRXXTEHS-JJUCPSHKSA-N 697.583 4.866 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(-c5ccccc5C#N)o4)c(=O)n32)cc1 409042787 XSSKYXMTTQOGCL-UQDCTOEPSA-N 553.640 4.717 30 40 KJEB C#CCOc1c(Br)cc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(Cl)c2)C1=O 409044999 XDCDQTMBKZIMOT-OVCLIPMQSA-N 552.606 4.852 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(Br)ccc2OCC)C1=O 409055362 ZBVIRLVJNHPPJC-AQTBWJFISA-N 502.386 4.709 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)Nc1ccccc1 409289571 NQJOXXFPLVDXGX-UHFFFAOYSA-N 505.372 4.621 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)OC(C)C)c([N+](=O)[O-])c1 409314962 UBVXNUBXWGJETR-HNNXBMFYSA-N 575.416 4.802 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nc(-c2ccc(C)cc2)cs1 409358318 LEMVERNSIGILHR-UHFFFAOYSA-N 522.631 4.696 30 40 KJEB Cc1ccc(NC(=O)COc2ccc(-n3c(C)cc(C=Nn4c(O)nc5ccccc5c4=O)c3C)cc2)cc1 409360017 OBEASECCVZOJFD-UHFFFAOYSA-N 521.577 4.718 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409362083 RVRONWKGKOWZSD-JOCHJYFZSA-N 508.604 4.539 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O 1531326690 OQEGPRSZGACBAO-JBBSTVMTSA-N 551.781 4.797 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(O[C@@H](C)C(=O)O)c(OCC)c1 1531340884 QHHOOIYCJSOZRA-UQJRAWQTSA-N 536.810 4.898 30 40 KJEB CC(C)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(/N=C/C3C(=O)N(c4ccccc4)N(c4ccccc4)C3=O)cc2)cc1 5385081 UKRCIQFKHJLGIT-QNKGDIEWSA-N 596.665 4.906 30 40 KJEB CC(C)Cc1nc(N2CCN(CC(=O)NC(c3ccccc3)c3ccccc3)CC2)c(C#N)c2c1CCC2 13608192 PVVHCNQIXQAYFN-UHFFFAOYSA-N 507.682 4.668 30 40 KJEB COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)c(OC)c1 59091457 YJQCOGNWXHAGES-MHZLTWQESA-N 557.559 4.923 30 40 KJEB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3[C@H]3C=C(C(=O)c4ccccc4)C=CN23)cc1Br 102445680 IPPTZPQXXYMHOY-WSEBHVOGSA-N 601.428 4.975 30 40 KJEB C#CCOc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@H](c1ccc(OC(C)C)c(OC)c1)C(C(=O)OCC)=C(C)N=2 109037510 UGPZGZMEYFEYKK-ASUJOLEISA-N 596.705 4.759 30 40 KJEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)cc(I)c1OCC(=O)O 408908927 TZILMVIIYODEPR-DLIIZKKJSA-N 552.390 4.696 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4c(C)n(Cc5ccccc5C#N)c5ccccc45)c(=O)n32)cc1OCC 408952818 VXZOKBJVRYAJQM-ZINCNNOSSA-N 632.742 4.999 30 40 KJEB C#CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@H](c1ccccc1)C(C(=O)OCC)=C(c1ccccc1)N=2 408990411 VRDBEKFIFLMHAR-YMWOEAMWSA-N 555.055 4.601 30 40 KJEB CCOC(=O)COc1c(Br)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1OCC 409033041 DGRLICUBGRIHPK-ONAMSPKSSA-N 513.204 4.504 30 40 KJEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OCC(N)=O)c(Cl)c2)cc1C(C)C 409278982 FZYGWGWEWHUFHY-UHFFFAOYSA-N 519.001 4.904 30 40 KJEB COc1cccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1O[C@@H](C)C(=O)O 409301849 BLDIWLFLUOJPGG-HNNXBMFYSA-N 511.456 4.825 30 40 KJEB CCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(Cl)c1OCC(N)=O 409305151 LXZWUGYZVWQIMG-UHFFFAOYSA-N 544.917 4.881 30 40 KJEB CCOc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(=O)O 1531099557 ACTLNDTVOUYKKW-RAWMCFOBSA-N 581.261 4.963 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)ccc1OCC#N 1531234284 UKFOIUIAQDVFNX-WYMPLXKRSA-N 504.182 4.659 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(OC)c1O[C@H](C)C(=O)O 1531292555 UVADTIXOXPANLA-SUZBBLJPSA-N 536.810 4.898 30 40 KJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C(=O)OC)cc1 2074220 SEQUMHAIXIXISU-IDISGSTGSA-N 519.594 4.805 30 40 KJEB O=C1/C(=N\Nc2ccccc2[N+](=O)[O-])C(c2ccc([N+](=O)[O-])cc2)=NN1c1nc(-c2ccccc2)cs1 9678753 SLVLFSLBCKQGAV-QYQHSDTDSA-N 513.495 4.846 30 40 KJEB 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)NCCc1ccc(O)c(O)c1 79221552 WGHFGHYPJUVVDL-ONLXOWIQSA-N 694.866 4.589 30 40 KJEB biogenic CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 102528279 QWYGMYQBZZSKME-CJJGVWJISA-N 506.643 4.527 30 40 KJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(CC)CC)cc1OC 102856644 TXAPBRSRXYSXGP-KXDYMIPJSA-N 522.642 4.571 30 40 KJEB Cc1cc(N(CCCOS(C)(=O)=O)CCCOS(C)(=O)=O)ccc1/C=N/c1cc(Br)c(O)c(Br)c1 150384901 IUGYHZRALCAFMQ-MFKUBSTISA-N 656.415 4.515 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccccc1OCc1cccc2ccccc12 408945064 HFAKZFCOQCJBSO-DWVWSVQKSA-N 624.694 4.939 30 40 KJEB CCOc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc(Cl)c1OCc1ccccc1C#N 409105035 HYKOFJRSAYNBGP-XLTHYULKSA-N 500.960 4.787 30 40 KJEB C=CCc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@@H](C)C(=O)O 409289196 FGSPAJYFULWOFJ-HNNXBMFYSA-N 542.430 4.928 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O 409324354 SFXMFSUVURQSNY-NEPJUHHUSA-N 551.781 4.968 30 40 KJEB C=CCc1cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@H](C)C(=O)OC 409324953 WDIDNUOHLVIOHK-MRXNPFEDSA-N 542.430 4.671 30 40 KJEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)c(OCc2cccc([N+](=O)[O-])c2)c(Br)c1 409359069 MIQBIMYOHGEFHJ-UHFFFAOYSA-N 529.734 4.887 30 40 KJEB O=C(O)c1cccc(COc2c(Br)cc(Cl)cc2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 409403735 BAAKQSJQEYWKHZ-WZBLMQSHSA-N 529.774 4.521 30 40 KJEB COc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1OCc1ccccc1 8384824 JZEMRMGKCOYYJK-ZTKZIYFRSA-N 501.635 4.886 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OC 8433415 BJNADDRCMCGVAL-QFIPXVFZSA-N 552.605 4.745 30 40 KJEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc1 8451774 LCYDDNRWJRRVHP-OCSSWDANSA-N 572.548 4.864 30 40 KJEB COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3SCC(=O)Nc3ccc(OC)cc3)C(=O)N2C)cc1 100493489 VOPCSXPAXRQWIR-HZVWYJMBSA-N 550.662 4.635 30 40 KJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(F)cc3)sc2c1 102667170 SYZOCFFMIKXFHN-AYWGPLOBSA-N 518.522 4.842 30 40 KJEB CC(=O)O[C@H]1C[C@@H](O)C(C)(C)[C@@H]2C[C@@H](OC(C)=O)[C@@]3(C)C4=CC[C@H]([C@H](CO)C[C@H](O)[C@H]5OC5(C)C)[C@]4(C)CC[C@@H]3[C@@]12C 253500662 HWMGIUOYPRKTIB-VQJIFBLPSA-N 590.798 4.573 30 40 KJEB biogenic,in-vitro CC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(I)cc4)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 408730911 VPYVKIUDJHCETL-KMBIYUNPSA-N 609.489 4.755 30 40 KJEB C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc1Br 408801982 XMCNCPHPADVVHS-PXLXIMEGSA-N 531.362 4.707 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)cc(OC)c1OCc1ccccc1 408956744 RRKDZBUOQMYOLD-VWKYXUFQSA-N 683.556 4.557 30 40 KJEB C=CCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OC)c(Br)c1)C(C(=O)OCC)=C(C)N=2 409076589 AUMSVGOEUWQKNP-XPCGLTFESA-N 648.373 4.897 30 40 KJEB NC(=O)COc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Br 409279153 GNSKLKQSERUZDS-UHFFFAOYSA-N 517.811 4.606 30 40 KJEB COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)O 409288300 FVZVCWKYTCJNQR-UHFFFAOYSA-N 533.924 4.826 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@@H](C)C(=O)OC)c(OC)c1 409294229 ANJLSXFVYNJGQX-ZDUSSCGKSA-N 536.810 4.596 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(Br)c(C)c1C 409358702 LGTNOQPEKPEXHU-UHFFFAOYSA-N 514.449 4.504 30 40 KJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc(Br)c(OCC#N)c([N+](=O)[O-])c1 1531111877 LJULBZBQHDXWSS-GATIEOLUSA-N 563.206 4.912 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1O[C@@H](C)C(=O)OCC 1531256566 OLQGQUXWBRQIHZ-IXORVSQSSA-N 545.390 4.622 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1nc(N)nc(O)c1[C@@H]3c1ccc(-c3ccc(C(=O)O)cc3)o1)C2=O 1547138630 DGXDIFDQZPYURA-DVEOZYTBSA-N 645.024 4.828 30 40 KJEB O=S(=O)(Nc1nccs1)c1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1 5345199 QYIKPIKNEHCHQV-AWQFTUOYSA-N 517.224 4.925 30 40 KJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)c(C)c1 9994475 XGUUHWADBXGHLM-VWLOTQADSA-N 511.018 4.514 30 40 KJEB N#C/C(=N\Nc1ccc(Br)cc1)C1=NC(=O)/C(=N/Nc2ccc(Br)cc2)S1 16427916 ZBZRKWIYIXJERA-MNXXMNJASA-N 506.183 4.601 30 40 KJEB CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CC(=O)O)[C@H]5CCOC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@@]21C 70696941 VWSZLHHWCXFMLO-KPNUYNASSA-N 586.770 4.807 30 40 KJEB CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCc1ccccc1 97969004 HNHRKSWDPYYARV-HEIROHQZSA-N 598.696 4.898 30 40 KJEB COc1ccc(/C(=N/OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2nccc3cc(OC)c(OC)cc23)cc1OC 102676799 KAEANWWHWVCHAZ-GNVQSUKOSA-N 562.491 4.695 30 40 KJEB O=C(NC1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)[C@@H](C(=O)c1ccc2ccccc2c1)[C@H]1OC(=O)c2ccccc21 102944582 UBKLJIUHBTWPQD-DJUQAAIZSA-N 563.949 4.765 30 40 KJEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)cccc1OC 103789168 CVZCEUCCYFLGTH-PHJXOXRPSA-N 578.996 4.568 30 40 KJEB O=C(Nc1ccccc1)C(=N/Nc1cc(S(=O)(=O)O)ccc1Cl)/N=N/c1cc(S(=O)(=O)O)ccc1Cl 104191536 QJVIIRVRIAKJNW-OYMPBZEMSA-N 572.408 4.635 30 40 KJEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCc1ccc(Cl)cc1 408724858 MGAHDOXVIGELJS-CYWGXJPHSA-N 515.791 4.831 30 40 KJEB C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1Br 408782466 HFDAGNNFPDXHIR-JKALPCAWSA-N 624.376 4.950 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCc3ccc(C#N)cc3)c(=O)n2[C@H]1c1ccccc1Cl 408822050 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518.614 4.946 30 40 KJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@H]1c1ccc([N+](=O)[O-])cc1 20231407 IJBZWSKRAIMYLO-JOCHJYFZSA-N 501.967 4.567 30 40 KJEB CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(CC)CC)cc1OC 20329855 QSEIILIHYKGDDK-PPHZAIPVSA-N 522.642 4.728 30 40 KJEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)cc1Cl 35877317 LRNVPKNWZXOBIX-CCMJGWDWSA-N 512.455 4.903 30 40 KJEB CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](CC(=O)O)[C@H]5CCOC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@@]21C 85902525 VWSZLHHWCXFMLO-HBEUKVHXSA-N 586.770 4.807 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 100079184 KDNMQGAFDHYYRO-KOHOJCOXSA-N 601.732 4.739 30 40 KJEB C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc1Br 408821703 AHAGOTVNIKIAFU-JYRVWZFOSA-N 527.680 4.800 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OC)c1OCc1cccc2ccccc12 408959027 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CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1O[C@H](C)C(=O)OC 409321586 GWLIFCMDGIBTCR-CYBMUJFWSA-N 536.810 4.596 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O[C@H](C)C(=O)OCC 409323310 NIVLVIFOIZKKSQ-MRXNPFEDSA-N 530.419 4.723 30 40 KJEB O=C(COc1ccc(Cl)cc1)NC(=Nc1nc2ccccc2o1)NC(=O)COc1ccc(Cl)cc1 2318117 ICTWLGQTGPOTHH-UHFFFAOYSA-N 513.337 4.513 30 40 KJEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc(Br)c1OCc1ccccc1 100181760 DLAWPEOAYPBPOL-MOEMJSKVSA-N 509.400 4.958 30 40 KJEB COc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102550904 KFAKDBOVAUYAJF-QMMFTLRZSA-N 556.659 4.727 30 40 KJEB COc1ccc2c(c1OC)C(=O)O[C@@H]2C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(O)c(I)c1 150446532 QJFDJESKGHAZCZ-FIOJILPZSA-N 634.339 4.948 30 40 KJEB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@@H]3[C@H]3C=C(C(=O)c4ccccc4)C=CN32)cc1Br 150450778 LBPJACZUUPIXHK-HYJYBNJOSA-N 641.474 4.607 30 40 KJEB C#CCOc1c(Br)cc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)cc1OCC 408897789 OIFRNXWPBZHLLS-UHFFFAOYSA-N 528.443 4.920 30 40 KJEB 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(OCC)c1 408959159 YNPNLXXTXNZEPV-MCZUBNKPSA-N 698.129 4.746 30 40 KJEB 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(OCC)c1 408959264 YYPJTBBBTWFYIJ-PVEPWZHISA-N 769.593 4.661 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)cc(I)c3OCC#N)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 409041421 VUPUJMMWUVYWTO-ITIZVALFSA-N 799.425 4.706 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2cc(Br)ccc2OCC#N)C1=O 409050975 FREOPUSLKTWZIE-PDGQHHTCSA-N 547.814 4.866 30 40 KJEB COc1cc(Br)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1OCC(=O)O 409288579 BBGJVQDBFWPLQX-UHFFFAOYSA-N 514.376 4.561 30 40 KJEB COc1c(I)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1I 409292772 VHWMGURTXXNESA-UHFFFAOYSA-N 624.014 4.567 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)OC)c(Cl)c1Br 409292831 HZKHYGVYIXNZDL-UHFFFAOYSA-N 587.652 4.580 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(N)=O)c(Br)c1 409316023 KEMGQOKQUSBVJN-UHFFFAOYSA-N 570.669 4.664 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)C(=O)OC)c(OC)c1 1531304766 ZTKZMBYBRRAENA-NIWMEASBSA-N 516.392 4.504 30 40 KJEB COc1cc2c(cc1OC)[C@@H]1C/C(=N\[C@H](Cc3ccccc3)C(=O)O)C3=C(CC(C)(C)CC3=O)N1CC2 1280037 YCYOOZDOGMBHED-BLONFAMESA-N 502.611 4.787 30 40 KJEB COc1ccc(NC(=O)CSc2nnc3c4c(c(C#N)c(Nc5ccccc5)n23)CC(C)(C)OC4)cc1 9446764 SSXLBIUPBINZGG-UHFFFAOYSA-N 514.611 4.935 30 40 KJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(Br)cc2)nc1C 53306216 SFJDFDGCOVKUFM-OAHLLOKOSA-N 519.398 4.845 30 40 KJEB Cc1nc2ccccc2nc1COc1c(I)cc(C#N)cc1I 59663591 KTFQXSVJWQUKCR-UHFFFAOYSA-N 527.103 4.598 30 40 KJEB COc1ccc([C@@H]2N(/C(CN3CCCCC3)=N\S(=O)(=O)c3ccc(C)cc3)CCN2S(=O)(=O)c2ccc(C)cc2)cc1 97961124 CXZBBNMIQKMSKF-XBVONDGYSA-N 610.802 4.590 30 40 KJEB O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc(OCc2ccccc2)c1)c1ccc2c(c1)OCCO2 97967855 KLVDGWISYGXBNN-GDLZYMKVSA-N 551.599 4.902 30 40 KJEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OCC 101310413 MSUXBMVENDRSBK-SBXHHDGASA-N 592.626 4.599 30 40 KJEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1 101313287 RFRXYZYBIHHOAL-AYWGPLOBSA-N 522.399 4.722 30 40 KJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(CC)CC)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1Cl 102512770 UPNKOZCSENFQRJ-NPJIAGGLSA-N 561.075 4.918 30 40 KJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 102735260 LRGLOGHYCUXFPO-MXGWOCHPSA-N 568.670 4.733 30 40 KJEB COc1cc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2CCCN(C)C)ccc1O 102925321 CAFIJGLDCUVXST-TXTDGAROSA-N 530.621 4.662 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 103904349 QGWNCMQJBBSDHG-SODCYNRPSA-N 618.715 4.690 30 40 KJEB O=S(=O)(c1cccc(NN=C(c2nc3ccccc3s2)c2nc3ccccc3s2)c1)N1CCOCC1 109953221 DURQWWYVQVGDEH-UHFFFAOYSA-N 535.676 4.791 30 40 KJEB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(Br)c1OCc1ccc(C#N)cc1 205802005 CYDWKIXHRASKRA-LPYMAVHISA-N 570.465 4.957 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc(Br)ccc1Br 408596937 WJEXZJLMKCDVPI-UHFFFAOYSA-N 583.281 4.789 30 40 KJEB O=C1NC(=Nc2ccccc2I)S/C1=C/c1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 408751711 ALJPVWNQWLNDIN-DEDYPNTBSA-N 607.407 4.859 30 40 KJEB C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1)C(C(=O)Nc1ccccc1)=C(C)N=2 408813957 FJQZOOMNUZNLIX-WHNPURCTSA-N 584.495 4.648 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1c(C)n(Cc2ccccc2)c2ccccc12 408956348 RFQGNIWCDHDGMY-JIPNOAAYSA-N 611.699 4.519 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(OC)c(OCc2ccccc2)cc1Br 408957017 RZTZPGQCWRHQDO-MCOUPYJHSA-N 683.556 4.557 30 40 KJEB CCOC(=O)COc1ccc(/C=C2\SC(Nc3ccccc3)=C(C(=O)OCC)C2=O)cc1I 409003022 QRADSOLTUSKGEG-UYRXBGFRSA-N 579.412 4.777 30 40 KJEB COc1cc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc(Br)c1OCc1ccccc1C#N 409098126 PMHIPHMSAJBJMH-VCHYOVAHSA-N 533.425 4.584 30 40 KJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(I)c(OCc2cccc([N+](=O)[O-])c2)c(I)c1 409127975 DIZZPLHZCGHWKA-IBGZPJMESA-N 702.239 4.847 30 40 KJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1 409280772 JVFCRZHVRVAILN-UHFFFAOYSA-N 524.327 4.821 30 40 KJEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(I)c1OCC(=O)OC 409286751 ZOQXACLSWYDCDV-UHFFFAOYSA-N 589.430 4.882 30 40 KJEB CCOC(=O)COc1c(OC)cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409300377 WGFNUZNHSHMREJ-UHFFFAOYSA-N 570.480 4.823 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)OC)c(OC)c1 409322755 KUJMGWMQXFVGBZ-ZDUSSCGKSA-N 581.261 4.878 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(C)c(C)cc1Br 409353890 UBRABXYDWLVLBH-UHFFFAOYSA-N 544.475 4.513 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)C(=O)OC)c(Cl)c1 1531278118 PIDZHLZMWSHWKF-WOLHVBPDSA-N 520.811 4.978 30 40 KJEB COC(=O)[C@@H](C)Oc1c(Br)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 1531382951 SYRZBMIQQOAFOT-NEZLHVBRSA-N 536.382 4.657 30 40 KJEB COc1ccccc1NS(=O)(=O)c1ccc2oc(SCC(=O)N(CCC#N)c3ccccc3)nc2c1 3220966 GBOKRMQFDIQSQX-UHFFFAOYSA-N 522.608 4.676 30 40 KJEB CCc1ccc(S(=O)(=O)/N=C2/S[C@@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2c2ccccc2)cc1 8834249 ZKTRDIZFSLWIPQ-FPCFPJRVSA-N 511.600 4.610 30 40 KJEB CCOc1cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)c(Br)cc1OCC#N 59136315 BNWMXBKPUHONFZ-UKTHLTGXSA-N 504.337 4.561 30 40 KJEB CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)ccc1OCc1ccccc1 97968127 IHLQILTZRHAJPS-LJAQVGFWSA-N 558.631 4.575 30 40 KJEB COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1F 100158223 URZFWLJSHIHEOM-GVXSCFBNSA-N 544.554 4.712 30 40 KJEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC 101311834 SFEYQUYKPPFSLD-GHXGGTSDSA-N 582.544 4.586 30 40 KJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 102528921 HJEVSUSFWYTCGX-MRJHHRETSA-N 505.483 4.979 30 40 KJEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)ccc1OCc1ccccc1 102538836 BMONRLAJHNMKOS-ONQGDUAMSA-N 532.662 4.780 30 40 KJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@H]3c3ccc(O)cc3)cc2)c1 102735623 SJVXCKAEXNMCBE-ONQGDUAMSA-N 500.595 4.653 30 40 KJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCCN(C)C)cc1OC 102874096 UFIQTZICDWWSHZ-WGGXKBPPSA-N 544.648 4.965 30 40 KJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2cccc(OC)c2OC)cc1 102882710 DBHBZCGBFRFTHO-ZHHPLPSFSA-N 532.574 4.957 30 40 KJEB CCOc1ccc(-n2c(SCC(=O)C(C(=O)OC)=C3Nc4ccccc4N3)nnc2-c2cccc(OC)c2)cc1 103071774 SUBOBWZDOOCTJY-UHFFFAOYSA-N 557.632 4.925 30 40 KJEB CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 105793328 MIBYSWFOECDSRM-UHFFFAOYSA-N 559.515 4.533 30 40 KJEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc(OC)c1OCC 111495010 BEXGSQBQVDWKNM-RYOBIWAXSA-N 576.715 4.721 30 40 KJEB COc1ccc(/C=C/C(=O)c2ccc(N3C(=O)C[C@H](SC(=S)N4CCCCC4)C3=O)cc2)c(OC)c1OC 113560544 XYJUHQDEDCCXTQ-XLIBHFEYSA-N 554.690 4.744 30 40 KJEB CO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1 150385249 DBQSZZQIHPBVJB-HAVNOEEISA-N 710.779 4.605 30 40 KJEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1I 408856198 PQKLXGGXDAWDJS-CXUHLZMHSA-N 581.204 4.902 30 40 KJEB C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc4ccccc34)c(Br)c2)C(=O)NC1=S 408901713 AUILCCKYXXFFSC-DEDYPNTBSA-N 507.409 4.994 30 40 KJEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCc3ccccc3C#N)c(=O)n2[C@H]1c1cc(OC)ccc1OC 409108598 VKSDOSLLTPHYOA-KOHOJCOXSA-N 622.747 4.571 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)Nc2ccccc2)cc1 409308086 XESNXLSNGCZOMQ-UHFFFAOYSA-N 505.372 4.621 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(N)=O)c(I)c1 409314985 UMGVWUQCNDIKEP-NSHDSACASA-N 709.120 4.628 30 40 KJEB C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21 409386092 CTQQMLYLNPMDGA-BHUPMCRJSA-N 593.730 4.560 30 40 KJEB C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2cc(Br)ccc2OC)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21 409391365 YILJQUJNFDIGKU-YRIXTDLASA-N 656.558 4.610 30 40 KJEB Cc1cc2cc(C)c3nnc(SCC(=O)N=C4C=CC(=[S@](=O)(O)N5CCCC[C@@H]5C)C=C4)n3c2cc1C 409415958 IKZOHJUNECYPGW-FQEVSTJZSA-N 537.711 4.713 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1ccccc1OCc1ccccn1)C2=O 524731703 HWANCMALVLJRSG-DSXRYIJDSA-N 575.017 4.812 30 40 KJEB biogenic COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(Br)cc1O[C@@H](C)C(=O)O 1531131609 XIQVHPYLYLYABB-NPINNAPPSA-N 581.261 4.962 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@H]2c2ccc(F)cc2)nc1C 101277937 YIYWVAZXAQBXTR-JBCNATCCSA-N 522.554 4.877 30 40 KJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(SCc4ccccc4F)s3)[C@@H]2c2ccncc2)o1 102869785 ZBLYUMIXXYDCTL-LFVOPCPISA-N 508.556 4.892 30 40 KJEB C#CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)cc(Br)cc1OC 163654759 CLWZCPHFUHUMGJ-JAORQVBISA-N 655.876 4.777 30 40 KJEB C=CCOc1c(I)cc([C@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC 408846841 ZHCIAXYMRFHUDY-NRFANRHFSA-N 557.384 4.996 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(Cl)ccc4OCC#N)c(=O)n32)cc1 408949137 QNTKHCANXZGASK-FHMSYZJOSA-N 585.085 4.828 30 40 KJEB CCOc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)c(I)o3)S2)cc1 408949995 CYNHOOZDEKXCJC-JYRVWZFOSA-N 519.158 4.937 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc(OC)c1OS(=O)(=O)c1ccc(Cl)cc1 409075870 UWPZBCCJWAKYLZ-LFVJCYFKSA-N 597.045 4.910 30 40 KJEB C=CCc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1 409095560 BMGHZPPSNWLSEU-CAUNFOBBSA-N 526.567 4.899 30 40 KJEB Cc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(OCC(=O)N2CCOCC2)cc1 409289563 NONMVOIYRFZYSB-UHFFFAOYSA-N 620.548 4.984 30 40 KJEB COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(I)c1OCC(=O)N1CCOCC1 409302327 DFCGXWDRNQAXFH-UHFFFAOYSA-N 664.456 4.543 30 40 KJEB COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1O[C@@H](C)C(=O)O 409307135 SXJKYKMRIXNDAW-LBPRGKRZSA-N 522.783 4.679 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCC(=O)Nc2ccccn2)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C 1547206438 ZUCYWLQUAFMPDB-QONXBGTDSA-N 678.094 4.535 30 40 KJEB biogenic COc1ccc(C(=O)Sc2nsc(SC(=O)c3ccc(OC)c(OC)c3)c2C#N)cc1OC 2346737 KFURSWYPJPJVQV-UHFFFAOYSA-N 502.595 4.914 30 40 KJEB CCOc1ccccc1N1CCN(CC(=O)[C@H](C#N)c2nc(-c3ccc(Br)cc3)cs2)CC1 3171394 GBUPPWCGMMQESK-FQEVSTJZSA-N 525.472 4.970 30 40 KJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(CC)CC)[C@@H]2c2ccccc2OC)cc1Cl 9046791 QUUZNWSHKLJJFY-SBXHHDGASA-N 501.023 4.901 30 40 KJEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 9191793 BDIMUBMNMNRATC-AREMUKBSSA-N 506.643 4.682 30 40 KJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(F)cc1 19892280 IFTNLTHZMKUELW-NFQMXDRXSA-N 509.574 4.784 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(CC)CC)cc1 20332875 ZTAARVGGZDMCIR-HRFSGMKKSA-N 504.627 4.885 30 40 KJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1OC 35147141 LCYWLYRHRGWXLK-VWLOTQADSA-N 502.523 4.741 30 40 KJEB CCOc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 97960223 YAZDBFQTJNJXEU-LKIAPMPTSA-N 547.589 4.673 30 40 KJEB COc1ccccc1NC(=O)/C(C#N)=c1\s/c(=C/c2ccc(-c3ccc([N+](=O)[O-])c(Cl)c3)o2)c(=O)n1-c1ccccc1 102458679 KLIYIOYMKLPSEK-AJUHLQMASA-N 599.024 4.871 30 40 KJEB O=C(O)c1cccc(NC2=C/C(=N/S(=O)(=O)c3ccc(Br)cc3)c3ccccc3C2=O)c1 103467865 UYPSOBHWCAJZIE-QOMWVZHYSA-N 511.353 4.518 30 40 KJEB CCc1cccc(CC)c1N1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 226812653 DUJXDPBDMAMDDJ-XDUPDFOXSA-N 571.765 4.549 30 40 KJEB CCOC(=O)COc1c(I)cc(/C=C2/SC(=Nc3ccc(OCC)cc3)NC2=O)cc1OCC 408954206 RWKHQWGXJPCTGU-DEDYPNTBSA-N 596.443 4.922 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)c(Br)c3)c(=O)n2[C@@H]1c1ccccc1 408989657 UVWVLCIAAXQJDA-UXAZKMGBSA-N 600.494 4.600 30 40 KJEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)cc1O[C@@H](C)C(=O)O 409304799 LDBNIYORBWSSGB-HNNXBMFYSA-N 528.403 4.949 30 40 KJEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC(=O)Nc1ccc(F)cc1 409346307 JWBLMIVELRVAPK-UHFFFAOYSA-N 589.805 4.956 30 40 KJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCc1ccccc1F 409408621 YVJXDMKDVLPFKP-WWLNLUSPSA-N 560.363 4.549 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(O[C@H](C)C(=O)OCC)c1 1531275444 NPXKCFARRAIHQJ-KSXCTLEASA-N 500.393 4.714 30 40 KJEB COc1cc([C@H](CC(=O)N[C@H](C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C(C)C)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@@H](C)CC2=O)ccc1O 1547208912 HIINPDHGWCWGOM-QNRQGSOWSA-N 804.293 4.929 30 40 KJEB biogenic O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1cc([N+](=O)[O-])ccc1O)c1c([nH]n(-c3ccccc3)c1=O)N2 18197472 ZDJZOOSOCCJPLA-FPTDNZKUSA-N 500.536 4.799 30 40 KJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 23230795 SGJCYWGAMXDJKH-MUUNZHRXSA-N 528.605 4.788 30 40 KJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cc(OC)ccc2OC)cc1 102896868 XWCYXASQVDEHOY-CJJGVWJISA-N 502.567 4.900 30 40 KJEB CCCCCCCCCCCCCCCC(=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 245263820 BAWSSJDFJWGOBZ-PMPPGDGWSA-N 585.735 4.667 30 40 KJEB Cc1cc(-c2ccc(/C=N\N=c3[nH]c4nonc4[nH]c3=Nc3ccc(Br)cc3)o2)c([N+](=O)[O-])cc1C 408721796 YUKPFCOVSHMPAX-GATIEOLUSA-N 549.345 4.594 30 40 KJEB C=CCOc1c(I)cc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1cccs1)C(C(=O)OCC)=C(C)N=2 408770375 WUHLRPIYFLXKTP-OLROSQPISA-N 671.376 4.792 30 40 KJEB O=C1NC(=Nc2ccc(Br)cc2)S/C1=C\c1cc(Br)c(N2CCOCC2)o1 408852641 MILHLQFVIRWVAX-GDNBJRDFSA-N 513.211 4.533 30 40 KJEB COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Br)c1OCc1ccc(F)cc1 408889115 DTHVQSIHLAZRHT-DHRITJCHSA-N 507.381 4.797 30 40 KJEB CCOc1cc(/C=C2/S/C(=N\c3c(C)cccc3C)N(CC)C2=O)cc(I)c1OCC(N)=O 408906198 IECCQCPRSALYIW-JHNUCZAJSA-N 579.460 4.795 30 40 KJEB N#CCOc1c(I)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1I 409040177 SLUOJIPNSHLKQD-FPQMYIDKSA-N 594.994 4.512 30 40 KJEB CCCOc1c(I)cc(/C=N\Nc2nc(C)cc(COC)c2C#N)cc1OCC 409065840 URXLZBKAXOOZBM-MSXFZWOLSA-N 508.360 4.646 30 40 KJEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCc3ccccc3C#N)c(=O)n2[C@@H]1c1ccccc1OC 409106332 LHQSYBBWUHJNDO-ASUJOLEISA-N 592.721 4.563 30 40 KJEB COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OC(C)=O 409290757 UXHNJWRJLATNFM-UHFFFAOYSA-N 506.784 4.926 30 40 KJEB C=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@@H](C)C(=O)OCC 409294488 ARJNWRQPNREBCR-INIZCTEOSA-N 542.430 4.671 30 40 KJEB CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1 409321489 GSFXYZVAFPAATA-JKSUJKDBSA-N 500.393 4.885 30 40 KJEB O=C(COc1c(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br)N1CCOCC1 409403454 MABKYKXPTBZXGL-UHFFFAOYSA-N 626.305 4.708 30 40 KJEB O=C(C1=C(O)C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@@H]1c1cccc(Cl)c1)c1ccco1 6017145 BKZGNSSQOGXULK-HXUWFJFHSA-N 571.976 4.913 30 40 KJEB C#CCOc1c(I)cc(/C=C2\S/C(=N\c3ccccc3)N(CCOC)C2=O)cc1OC 8400494 HUBRQYBRRYNYRJ-JUPUPRTNSA-N 548.402 4.562 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@@H]1c1ccc(OCC)cc1 8416333 DHQVISDCYSOTCY-FDJWOJMMSA-N 533.621 4.808 30 40 KJEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccccc2C(F)(F)F)cc(OC)c1OC 18198201 FBLRGJPYPKWVDH-WHEQGISXSA-N 500.477 4.738 30 40 KJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cc(OCC)c(O)c([N+](=O)[O-])c1 29748166 ZMHVVIMSWCRRRY-FYSMJZIKSA-N 542.610 4.702 30 40 KJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 59091394 NEBGDAIOONAOFD-SANMLTNESA-N 527.533 4.914 30 40 KJEB COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 59091422 JAYPYMXFIVYQMJ-SANMLTNESA-N 527.533 4.914 30 40 KJEB CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2CCc2ccc(F)cc2)cc1 100142451 CZQJSQGPOQJXOZ-YYPLBKOFSA-N 563.607 4.904 30 40 KJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccnc3)cc2)c1 102706243 WOUYSXRRCLONES-ONQGDUAMSA-N 508.578 4.678 30 40 KJEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Br)cc2)c1C 102861380 ALZWMPGDTSGMPO-HFEWCJDKSA-N 538.398 4.588 30 40 KJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@H]2c2ccc(Br)cc2)nc1C 102932317 HJGDGNKHLYDONR-LFVOPCPISA-N 557.422 4.944 30 40 KJEB COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(I)c1OCc1ccccc1C#N 103849937 NDICHYHNZDSAEM-KEBDBYFISA-N 597.340 4.556 30 40 KJEB CCOC(=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 118919055 BZFPOLTTZCWCHL-MUVOPNLYSA-N 564.723 4.845 30 40 KJEB C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1I 150343898 OGOURXCFZREIAM-YWFITGJYSA-N 718.376 4.634 30 40 KJEB COc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(Br)c1OCc1ccc(C#N)cc1 205778200 IGHUIFLEGHVPEP-KEBDBYFISA-N 545.411 4.896 30 40 KJEB C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 408845502 FXPKMSVEQCPYPI-GTWFGUSFSA-N 627.557 4.921 30 40 KJEB C=CCc1cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccccc1F 408943023 DZPQYAZFXCTIHE-WASRFYDNSA-N 632.689 4.654 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Cl)ccc1OCc1ccccc1F 408959217 YTIOKGQMEUFKOG-JRBXKIDESA-N 627.069 4.579 30 40 KJEB C=CCOc1c(I)cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1I 409011608 NWLNMZXLLFQEMC-LFIBNONCSA-N 572.140 4.558 30 40 KJEB C#CCOc1c(Cl)cc(/C=C2\SC(NC(=O)c3ccccc3)=C(C(=O)OCC)C2=O)cc1Cl 409051219 JIUDILYDCJISPA-AQTBWJFISA-N 502.375 4.867 30 40 KJEB COC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409278018 CLRMKAMRHYTGNG-GFCCVEGCSA-N 551.781 4.667 30 40 KJEB CCOc1c(I)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1I 409279464 HQVDCKVDWOHCRP-UHFFFAOYSA-N 638.041 4.958 30 40 KJEB COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)ccc1OCC(=O)N1CCOCC1 409286961 XORPHOBSSCQPNT-UHFFFAOYSA-N 573.005 4.592 30 40 KJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC#N 409305797 NOFZLQBWNBZUEB-UHFFFAOYSA-N 518.755 4.803 30 40 KJEB C=CCc1cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(=O)OC 409309150 CDSVLIILPGGLEP-UHFFFAOYSA-N 542.430 4.673 30 40 KJEB C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409352319 BXYMSMBNZIXROR-KRWDZBQOSA-N 520.684 4.806 30 40 KJEB Cc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)n1-c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1 409405964 JALQLYHNNRPTNZ-LKSLQULUSA-N 510.550 4.722 30 40 KJEB 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)ccc1OCCc1ccc2c(c1)CCO2 524729413 SOVUUFPZXAGZPU-ZGADKQETSA-N 756.208 4.754 30 40 KJEB biogenic CCOc1cc(/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 1529342615 LIZXESAYGOFUMK-HSIZUJNQSA-N 521.411 4.814 30 40 KJEB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3sc4c(c3C#N)CCCCC4)c2)cc1 3344737 YGKNFWYGJYEEJB-UHFFFAOYSA-N 553.662 4.518 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(O)c(OCC)c1 6196037 VUEWPCHAESUNOK-UZTOHYMASA-N 507.583 4.733 30 40 KJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 8858464 DFUMUWZQYNLGKJ-AREMUKBSSA-N 506.643 4.683 30 40 KJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@H]2c2ccc(O)c(OC)c2)cc1 59091413 GRIMBIOHGSYROR-MHZLTWQESA-N 528.561 4.720 30 40 KJEB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(C(c5ccccc5)c5ccccc5)CC4)[C@H]3[C@@H]3O[C@@]132 70673141 COFAEEGTGWXAFK-YQMCTPDCSA-N 500.683 4.919 30 40 KJEB biogenic Cc1ccc(S(=O)(=O)OC[C@@H]2OC[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)cc1 85897607 DHQKUKUEQIGBNB-UJOGNLFBSA-N 630.671 4.776 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@@H]2c2cccc(OC)c2OC)nc1C 97956806 VQOWVJWGHHFDQV-QFIPXVFZSA-N 564.616 4.911 30 40 KJEB COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(F)cc1 100156085 KOYOCTDGXGOTJS-SKBVVQJISA-N 574.580 4.720 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCc5ccccc5C#N)cc4)c(=O)n32)cc1 100305066 MCFZEDGFNQZGQU-WOSHRIRTSA-N 591.689 4.814 30 40 KJEB CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)ccc1OCCC(C)C 102607890 AWARZVGHNKDYIE-YFVVEFNMSA-N 536.669 4.817 30 40 KJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@H]1c1cc(OC)c(OC)c(OC)c1 102729962 ASNWEYBIVDAHRC-NPJIAGGLSA-N 527.614 4.514 30 40 KJEB C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cccc(Cl)c1C 108129603 CKJNNSICYPKFET-ZRDIBKRKSA-N 542.061 4.504 30 40 KJEB CN(C1CCCCC1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1 150445898 BEHHQOHOLOVGMO-FMFFXOCNSA-N 679.756 4.953 30 40 KJEB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1Cl 226052662 KPNSSWLLALWACD-UHFFFAOYSA-N 524.042 4.776 30 40 KJEB CC(C)c1ccccc1N1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 226813054 UQVXEUOFNCCMLY-YBPOATHQSA-N 557.738 4.547 30 40 KJEB COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(-c4ccc(Br)cc4)o2)C(C(C)=O)=C(C)N=3)cc1OC 408728909 AIFDRQBGOCOFSA-KEQCBNTKSA-N 579.472 4.864 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(Br)c1OCC#N 408755555 VOMULNSFCNNIBS-GZTJUZNOSA-N 559.214 4.817 30 40 KJEB C#CCOc1c(Cl)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)cc1OCC 408820394 VTCXBOKXXVXKQN-WAERYOPHSA-N 505.051 4.567 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(Br)c3OCC#N)c(=O)n2[C@H]1c1ccc(OCC)cc1 408832024 QWNJTZYTYWNSIS-VZIOXZNFSA-N 661.372 4.624 30 40 KJEB CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 408882130 NKNQCFLYDYYFOM-ZVHZXABRSA-N 534.388 4.647 30 40 KJEB CCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3ccc(OCC#N)cc3)c2=O)=N1 408923575 GABRBMOTEAPKQZ-WHNPURCTSA-N 529.662 4.604 30 40 KJEB C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OCC 408941711 KCOGMTIAVISIKM-OMXAIKKXSA-N 643.556 4.542 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccccc2F)c(I)c1 408959502 ZZNASMBXXFKQGU-KKVRIENKSA-N 718.520 4.530 30 40 KJEB 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)cc1Cl 409036977 MOGZPQRCONYWHJ-QARYAGPDSA-N 615.535 4.913 30 40 KJEB Cc1ccc(S(=O)(=O)Oc2ccc(C3C4=C(CCCC4=O)N(CC(=O)O)C4=C3C(=O)CCC4)cc2Cl)cc1 409074362 QDMHIVSZYJKQPE-UHFFFAOYSA-N 556.036 4.914 30 40 KJEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 409095443 HXECFLKNUZNMIE-FOKLQQMPSA-N 502.281 4.694 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)O)c(OCC)c1 409320791 FDLHRWNZQBNDNM-OAHLLOKOSA-N 516.392 4.634 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(I)cc(I)c2OCC)SC1=S 409347667 QNXHLIIRPOLYOV-GHXNOFRVSA-N 557.216 4.682 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1OCC(=O)OC(C)C 1531297889 YVDGIAVLOQAYPA-ZXGJNYTGSA-N 545.390 4.793 30 40 KJEB CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(COc2ccccc2Br)c1 2768213 YDMPRLWDURZNJF-JOCHJYFZSA-N 528.399 4.891 30 40 KJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1OC 35147301 LOVZWPRTXBLJHH-HSBSSIIGSA-N 514.534 4.833 30 40 KJEB CN(C)c1nc(/N=C\NCc2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)nc(NCc2ccccc2)n1 55184933 ADEZJZWTQULCAH-UHFFFAOYSA-N 506.954 4.821 30 40 KJEB CCOC(=O)c1ccc(N2C(=O)[C@@H](c3ccccc3)S/C2=N\S(=O)(=O)c2ccc(OCC)cc2)cc1 97961831 RRDFZHTUKCPBJR-SKWYYERQSA-N 524.620 4.828 30 40 KJEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(Oc2ccccc2)c1)c1ccc2c(c1)OCCO2 98046554 WYMJVNQBNTYTKK-LJAQVGFWSA-N 556.615 4.551 30 40 KJEB COc1cccc(NC(=O)C[C@H]2S/C(=N/S(=O)(=O)c3ccc(Br)cc3)N(c3ccccc3)C2=O)c1 100972951 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KJEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(I)c(OC)c(OCC)c2)C1=O 409053727 OTYBNHQQFJZVDQ-UYRXBGFRSA-N 593.439 4.868 30 40 KJEB CCOc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc(I)c1OS(=O)(=O)c1ccccc1 409064596 HSTPCMXYCCRTDJ-UHFFFAOYSA-N 677.513 4.956 30 40 KJEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1 409112956 HGBWSBMDCJOFQA-UHFFFAOYSA-N 531.556 4.764 30 40 KJEB CCN1C(=O)/C(=C\c2cc(I)c(OCC(=O)O)c(OC)c2)S/C1=N/c1ccc(F)cc1 409231359 CILBRTXLCDPILV-FYSQBISVSA-N 556.353 4.526 30 40 KJEB CCN1C(=O)/C(=C\c2cc(Br)c(OCC(=O)O)c(OC)c2)S/C1=N/c1ccc(F)cc1 409241623 KPWCYAOUEQTEAX-FYSQBISVSA-N 509.353 4.684 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409289390 MIKYZOZHZURINN-HNNXBMFYSA-N 546.418 4.512 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1O[C@H](C)C(=O)OC 409327219 RKUXNJDTLFEKBN-GFCCVEGCSA-N 596.232 4.605 30 40 KJEB CCCCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 16740952 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557.738 4.547 30 40 KJEB N#C/C(C(=O)NCc1ccco1)=c1/s/c(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)c(=O)n1-c1ccccc1 102666921 TYNMBPAIPAKAMV-ZDPHQKNBSA-N 562.434 4.878 30 40 KJEB CCCN1C(=O)[C@@H](CC(=O)Nc2cccc(C(F)(F)F)c2)S/C1=N\c1c(C)n(C)n(-c2ccccc2)c1=O 102921500 FBVNRIBZSMOYMG-VPEWXMBWSA-N 545.587 4.874 30 40 KJEB CC(C)CN1C(=O)/C(=N\Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2Cl)c2ccccc21 102982659 IVEQSPWSOUHBRX-VYIQYICTSA-N 527.990 4.868 30 40 KJEB CCCOc1c(I)cc(/C=N/N2C(=O)c3ccc4c5c(ccc(c35)C2=O)CC4)cc1OC 103754918 WINICDNQYPIFGG-UVHMKAGCSA-N 540.357 4.971 30 40 KJEB COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc(Br)cc2)cc1 104100120 SKSMRXPMDJQJBX-MRJHHRETSA-N 509.312 4.992 30 40 KJEB O=C(C[C@@H]1S/C(=N\c2ccccc2)NC1=O)Nc1ccc(C(=O)OCC(=O)c2ccccc2Cl)cc1 112230379 TVTZPEIYAMLEEQ-QFIPXVFZSA-N 521.982 4.628 30 40 KJEB C=CCOC(=O)C1=C(C)N=c2sc(=Cc3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 254379618 FHHVZHGCEBFWDN-UUWRZZSWSA-N 676.751 4.760 30 40 KJEB CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(C)=O)=C(C)N=3)ccc1OCc1ccccc1 408730378 QGRKNTOQCLREQJ-PYCBVSLESA-N 554.668 4.811 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 408787169 SWULMTYSWLYDQP-LBLGWMPZSA-N 563.679 4.961 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2ccc(C)cc2Br)o1 408940233 BTBOYJVGIZHCDA-XHXOMLTFSA-N 627.492 4.538 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)cc(OC)c1OCc1ccccc1 408956740 RRKDZBUOQMYOLD-SPTQHHDASA-N 683.556 4.557 30 40 KJEB CCOc1cc(/C=N\N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1cccc(Cl)c1 408957860 UKFWGOBGRBAPJO-PQRROIADSA-N 653.132 4.838 30 40 KJEB C=CCc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(OCC)c1OCc1ccc(I)cc1 409234854 NIZOPFZMGPGIFE-DEDYPNTBSA-N 532.378 4.910 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)c(C)s1 409351025 WWGIXJXPAPUYJW-UHFFFAOYSA-N 534.667 4.565 30 40 KJEB 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4.735 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccccc2F)nc1C 102888840 NANSRCXNNXDGST-HJFSGKHBSA-N 522.554 4.717 30 40 KJEB C=CCn1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 103750777 YFDMXTQRCHMXHA-GVMLUORFSA-N 592.515 4.710 30 40 KJEB O=C1NC(=Nc2ccc(I)cc2)S/C1=C/c1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 408753914 RRTBCWNDGZODAW-DEDYPNTBSA-N 607.407 4.859 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(Br)c1O 408764603 XRHDTTKHOSYXEW-OQLLNIDSSA-N 520.177 4.621 30 40 KJEB CCN1C(=O)/C(=C\c2cc(Br)c(OCC#N)c(OC)c2)S/C1=N\c1ccc(C(=O)OC)cc1 408913724 UBVZBIFILLGZET-BFOGMUFUSA-N 530.400 4.771 30 40 KJEB CCCC1=C(C(=O)OCC)[C@@H](c2c(OC)ccc3ccccc23)n2c(s/c(=C\c3ccc(OCC#N)cc3)c2=O)=N1 408928170 WSVJLLOAULKCOV-AHQATDLNSA-N 567.667 4.643 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(OC)c1OCc1cccc(F)c1 409075209 PSEIEGKGQLYCRO-OEAKJJBVSA-N 502.498 4.514 30 40 KJEB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(Br)c1OCc1ccccc1C#N 409118349 QBOOVNUOSOWUBF-FSJBWODESA-N 575.419 4.748 30 40 KJEB C#CCOc1c(Br)cc([C@@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1OCC 409121451 WZRRLJUKHZFVOK-NRFANRHFSA-N 526.383 4.925 30 40 KJEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(I)c1OCC(=O)N1CCOCC1 409285542 WBDAJKWMDJWCBR-UHFFFAOYSA-N 644.510 4.567 30 40 KJEB CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OC(C)=O 409286964 RQDJERLRLAEEEJ-UHFFFAOYSA-N 542.504 4.933 30 40 KJEB COc1ccc([C@@H]2C=C3c4ccc(C)cc4OC(=O)[C@@H]3[C@@H]3C(=O)N(c4sc5c(c4C#N)CCC5)C(=O)[C@@H]23)cc1 409335062 NTCMHYLKIQXTGR-GIIILEAUSA-N 536.609 4.947 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(I)cc2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409354885 AHDFILUNEVFSRC-INIZCTEOSA-N 561.449 4.599 30 40 KJEB CC[C@@H]1CCCCN1[S@](=O)(O)=C1C=CC(=NC(=O)CSc2ncnc3sc4c(c23)CCCC4)C=C1 409416049 XZPDHWYNMURXQB-GOSISDBHSA-N 530.741 4.865 30 40 KJEB 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)CCC3 604405328 ZFBOJPQWFGLTEI-WRZAKPEXSA-N 631.081 4.629 30 40 KJEB biogenic CCOC(=O)COc1ccc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 1531255067 XIXPOSVWXMUCTH-WEPAEKJRSA-N 516.392 4.505 30 40 KJEB CCOC(=O)[C@@H](C)Oc1ccc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1 1531318303 GSFXYZVAFPAATA-PHTPLWDTSA-N 500.393 4.885 30 40 KJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@H]1c1ccc(Br)cc1 9073747 SMYVOZLWIMYBLL-HOGKFDNTSA-N 501.421 4.611 30 40 KJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1C 102861595 DUEXNGUJYZTVOF-CJJGVWJISA-N 527.061 4.971 30 40 KJEB C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@@H](C)NC(=O)c1ccccc1F 108018568 IJJLYMRQQBISBX-OAHLLOKOSA-N 524.647 4.637 30 40 KJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cc(Br)c(OCc2ccccc2)c(Br)c1 408725878 QMWBXNSASDMPEV-YEYYPBBYSA-N 530.216 4.932 30 40 KJEB COc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2cc(Br)c(OCC#N)c(OC)c2)S1 408804701 GTANMWLFFAGSMC-UHFFFAOYSA-N 509.789 4.785 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)c(OC)c(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OCC 408819783 SYCKJLVWRWQPEA-SJXDCSIJSA-N 674.175 4.964 30 40 KJEB C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c1 408843313 FJUUMWPDZXRBSZ-CZLAYTOTSA-N 551.668 4.837 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Cl)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1cccs1 408907226 AELJLIMTPCCCPA-GJISQHIDSA-N 592.098 4.561 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2cc([N+](=O)[O-])c(Cl)cc2Cl)o1 408947784 JQNXKQSHEDOKBM-NRWZPOIPSA-N 648.456 4.682 30 40 KJEB C=CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1OCC 409201943 RIMFCCYDRYQKDZ-HAVVHWLPSA-N 542.057 4.689 30 40 KJEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc(OC)c1OCc1ccccc1 409228875 GKRVSGXTCUEBSV-LFVJCYFKSA-N 527.577 4.543 30 40 KJEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)N1CCOCC1 409274705 FVSGHRQSBJQXHN-UHFFFAOYSA-N 553.059 4.616 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1 409353543 MYQRSFJSMSKKSH-UHFFFAOYSA-N 585.111 4.919 30 40 KJEB COC(=O)C[C@@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1cc2ccc(OC)cc2nc1O 524732097 WZDXRZGSPMVPIE-RZFDVBFWSA-N 598.004 4.701 30 40 KJEB biogenic COc1ccc2[nH]c(=O)c([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccc(OC)c(OC)c3)C5=O)cc2c1 604404800 SAVUTVNQIAQMHM-SWBKRBNYSA-N 525.513 4.611 30 40 KJEB biogenic CCOc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(=O)O 1531123986 YUDSVSYXPBXTNS-RAWMCFOBSA-N 581.261 4.963 30 40 KJEB C=CC[C@H]1C=C(C)C[C@@H](C)C[C@@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC 1565749096 QJJXYPPXXYFBGM-JFNGMBOLSA-N 804.031 4.639 30 40 KJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1coc2ccccc2c1=O 2788677 GTXXERIBCGAQDP-QUGAMOGWSA-N 519.981 4.998 30 40 KJEB COc1ccccc1OCCn1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c2ccccc21 8451370 VHSMILVFWSQHSP-TWKHWXDSSA-N 526.645 4.560 30 40 KJEB O=C1NN(C(=O)c2ccc(Cl)cc2)C(=N/C(=O)c2ccc(Cl)cc2)/C1=N/Nc1ccc(Cl)cc1 8694843 HTXFUWSKTMIOAC-HJRMTRJPSA-N 514.756 4.841 30 40 KJEB CCOc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)ccc1O 34871728 BNNICLCJBKCKKW-AREMUKBSSA-N 521.541 4.768 30 40 KJEB O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1 102985513 SLGCPSPTVIYOQS-PCLIKHOPSA-N 522.612 4.740 30 40 KJEB CCOc1cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccc(I)cc1 408959122 YJPJGFNKFNEBSE-PJEGCRLUSA-N 744.583 4.789 30 40 KJEB C#CCOc1c(Br)cc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O 409045338 GHGFNUDUFWEGIT-OQLLNIDSSA-N 538.579 4.543 30 40 KJEB C=CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(C(=O)O)cc3)c(OC)c2)C1=O 409069847 ATYJDRSLXDOYBZ-WOJGMQOQSA-N 504.358 4.957 30 40 KJEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1 409115911 JRPSTFSEAUQTFF-UHFFFAOYSA-N 572.481 4.516 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)c(OC)c1 409297091 VXAJJGZYFCVEDX-UHFFFAOYSA-N 524.331 4.708 30 40 KJEB CCOC(=O)[C@H](C)Oc1ccccc1C=Nn1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O 409318493 YLAYVUJXGLELCK-HOTGVXAUSA-N 500.393 4.885 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(I)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 409401883 FODBDNOXOMOMFC-KRWDZBQOSA-N 597.409 4.889 30 40 KJEB 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(Cl)cc2)cc1 409409514 VYJGPZMWRFWOHO-LNYGVPGBSA-N 543.023 4.906 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1 1531326766 QGLSLAPBQCWCIZ-RPPGKUMJSA-N 524.327 4.650 30 40 KJEB CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=CC(C)=C(O)[C@@H](C)[C@@H](O)[C@@H](C)C(OC(C)=O)=C1C)C4=O 1560406080 LOBDOWBMALQEQB-AKSANESYSA-N 691.730 4.735 30 40 KJEB N#Cc1ccnc(N2C(=O)CC/C2=C(\O)[N+](=C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c2cncc(F)c2)c1 1560406171 KMOAADSMTBUBIM-PZEAAJNHSA-O 581.962 4.742 30 40 KJEB CCc1ccc(-n2c(=O)c3ccc(C(=O)NCCc4ccccc4)cc3n(Cc3ccccc3C#N)c2=O)cc1 8596142 VAMZNHAZIFFKRN-UHFFFAOYSA-N 528.612 4.607 30 40 KJEB COc1ccc(Cc2c3cc(OC)c(OC)cc3cc[n+]2CC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC 20259120 UAZPZKWASOOQDI-UHFFFAOYSA-N 503.531 4.544 30 40 KJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1OCC 20328187 NGHRUMOAVWRHSV-PPHZAIPVSA-N 522.642 4.728 30 40 KJEB COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c(OC)c1 35163890 XQJCRZIVFYXZJC-XMMPIXPASA-N 509.580 4.604 30 40 KJEB O=C(ON1C(=O)[C@H]2[C@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl)c1ccc(Cl)cc1 104205094 SRERETMWXBOATE-PCFPJZBSSA-N 524.398 4.859 30 40 KJEB COc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@@H]3[C@H]3C=C(C(=O)c4ccccc4)C=CN23)cc1Br 150450774 LBPJACZUUPIXHK-XXWKMLLLSA-N 641.474 4.607 30 40 KJEB COc1cc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc(Cl)c1OCc1ccccc1C#N 408566047 MRTZVOHXNBQEHE-KLPDMWAPSA-N 544.995 4.854 30 40 KJEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCc1ccc(Cl)cc1 408726915 VVZOZHKGVZPBLQ-CYWGXJPHSA-N 562.791 4.673 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Cl)ccc3OCC#N)c(=O)n2[C@@H]1c1ccc(F)cc1 408797031 FMIIYLVEHXQDFA-ZEKHAJRLSA-N 574.033 4.630 30 40 KJEB COc1cc(/C=N/NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc(Br)c1OCc1ccc(C)cc1 408837641 KKPKNBWQKSVNAY-ZMOGYAJESA-N 534.388 4.566 30 40 KJEB C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3cccc(C(=O)O)c3)c(OCC)c2)C1=O 409040017 FERUSQDCOMQXFS-XDHOZWIPSA-N 516.369 4.795 30 40 KJEB CCN1C(=O)/C(=C\c2cccc(Br)c2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409161029 SOZOJEDLVDXLBK-SQJAOTTLSA-N 500.418 4.545 30 40 KJEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2cc([N+](=O)[O-])cc(I)c2O)S1 409232143 OFQUHWIHIJNENR-MKMNVTDBSA-N 515.716 4.758 30 40 KJEB COc1cccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1OCC(=O)OC(C)C 409286636 ZAXXDKXSLOPRRK-UHFFFAOYSA-N 530.419 4.678 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(O)c(OC)c1 1531268472 DQGWEEPYEIPHSB-QQUGTJAQSA-N 556.198 4.874 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(OCC(=O)OC)c(OCC)c1 1531347305 YWQHBKZRSQJBCN-UVHMKAGCSA-N 642.288 4.939 30 40 KJEB CCOc1c(I)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 1531382839 OIEIVJSDSOLIMB-CVKSISIWSA-N 525.346 4.958 30 40 KJEB CCN/C(=N/c1ccc(Br)cc1)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O 2737127 KHNNBZSLNVWRSC-MRXNPFEDSA-N 511.239 4.874 30 40 KJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 8893074 AZBQVQFWRYGIKC-HHHXNRCGSA-N 518.654 4.850 30 40 KJEB N#Cc1ccc(OCC(=O)O[C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2Br)c2ccccc2)cc1 12312103 XDBITAKWLRGWRO-QFIPXVFZSA-N 510.300 4.531 30 40 KJEB C=CCOc1c(I)cc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OC 100328857 WXRRTGRPAKMFSE-LICLKQGHSA-N 569.193 4.720 30 40 KJEB Cc1ccccc1NC(=O)C[C@H]1S/C(=N/S(=O)(=O)c2ccc(Br)cc2)N(c2ccccc2)C1=O 100972926 YDIGXHDUBHCAHS-RTGZZVAKSA-N 558.479 4.980 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccccc2F)nc1C 101276823 NFTCKTJEXZNXMR-CTVAMRBASA-N 534.565 4.883 30 40 KJEB C[C@H]1CCC2=C(C1)[C@@H](C#N)[C@@H](N1C(=O)[C@H]3[C@H](C1=O)[C@@H]1[C@H]4C=C[C@@H]([C@@H]5C(=O)N([C@@H]6SC7=C(C[C@H](C)CC7)[C@@H]6C#N)C(=O)[C@@H]54)[C@@H]31)S2 102135653 DDCSIHFTXGZHAT-RCNXYVMDSA-N 626.804 4.824 30 40 KJEB CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(Cl)c(OCC#N)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 163641861 OXZIANJXRVLZEI-CNSVBDKNSA-N 626.440 4.949 30 40 KJEB Cc1cc(N=C2NC(=O)/C(=C/c3cc(I)c(O)cc3O)S2)cc(C)c1Br 408764658 MUKARMYFMYOPDL-UUASQNMZSA-N 545.196 4.973 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1 408940733 CHRZUEWUPWTOBS-STZNVWQGSA-N 701.546 4.696 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)cc(OC)c1OCc1ccccc1F 408956617 ROORESZCYWEQOH-XOBQIWCOSA-N 701.546 4.696 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 408984296 MJRVZBTYDJXTDD-LRUGRNCASA-N 690.572 4.626 30 40 KJEB C=CCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)Nc3ccccc3)c(OCC)c2)C1=O 409089055 LPMUTSYSJMVVLG-CPNJWEJPSA-N 564.401 4.930 30 40 KJEB CCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)OC 409279543 IYYLJRZSZBQRHY-UHFFFAOYSA-N 570.480 4.823 30 40 KJEB C[C@H](Oc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1I)C(=O)O 1531142701 RMKFIWULEIBFNW-PFIBVJERSA-N 598.235 4.795 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)OC)c(Cl)c1Br 1531292349 NDUGPYBBTUBOPK-NSKAYECMSA-N 601.679 4.970 30 40 KJEB C=CCn1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 2064260 BDIXFHWCLUDUFC-LAUBZIAYSA-N 571.699 4.736 30 40 KJEB COc1ccccc1N1C(=O)/C(=N/Nc2ccc(Br)cc2)C(=O)N(c2ccccc2C)C1=S 4775995 SVQYVKSOYSDNRD-SZXQPVLSSA-N 523.412 4.899 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(O)c(OCC)c1 6195951 VUEWPCHAESUNOK-PPHZAIPVSA-N 507.583 4.733 30 40 KJEB CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 8405575 CMQOPAQOWJLXOG-HSZRJFAPSA-N 551.596 4.601 30 40 KJEB COc1ccc(/C=N/OCc2nc3c4c(ncn3n2)Oc2cc(O)ccc2[C@H]4c2ccccc2)cc1OC 9281753 PIQDKGXXJYAESO-OTGRTMQESA-N 509.522 4.684 30 40 KJEB COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2Cc2ccc(F)cc2)cc1 9850440 WNCRQFSCFRFQJP-RPHWMWBOSA-N 507.543 4.693 30 40 KJEB CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2nc(C)c(C(C)=O)s2)ccc1O 26779544 JYBSOUVATOIBQM-OAQYLSRUSA-N 508.552 4.550 30 40 KJEB CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc(Br)c1OC 97939987 BTFJKAMLACKNDK-XDCJIHQESA-N 596.540 4.766 30 40 KJEB CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C(=O)OC)cc3)C(=O)N2CCc2ccc(OC)cc2)cc1 97960366 CXVOJJZHTWFXKO-KTLMTBOJSA-N 589.670 4.862 30 40 KJEB COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(Nc3ccc(C)cc3)C(=O)N2CCN(CCOC(C)=O)C(C)=O)cc1 98008966 QNCJPNIZOLBGTJ-HKBQPEDESA-N 569.658 4.548 30 40 KJEB COc1ccc(NC(=O)C[C@@H]2S/C(=N/S(=O)(=O)c3ccc(Br)cc3)N(C3CCCCC3)C2=O)cc1 101042759 WAGGAXDHSDYULD-BPMVYWJCSA-N 580.526 4.808 30 40 KJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 101287207 ULUGYHDCELFLEU-ONQGDUAMSA-N 518.654 4.693 30 40 KJEB COc1cc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2CCCN(C)C)cc(OC)c1OC 102508483 OPTNHPVOKHLVHH-MIOXIQPJSA-N 574.674 4.973 30 40 KJEB O=[N+]([O-])c1cccc(/C=N\n2cnnc2S[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)c1 102935936 GMXGBOHEHIOPQE-RMWBRQFISA-N 543.030 4.534 30 40 KJEB C=CCOc1c(I)cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC 408789804 LTVRHIXUHOKGMC-FQEVSTJZSA-N 543.357 4.606 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1 408836425 RBBAKZKXNQJTFK-MRWVFDTMSA-N 593.705 4.956 30 40 KJEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)S1 408874838 DILIKMFNRUMMQB-IWIPYMOSSA-N 503.580 4.921 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCc2ccc(F)cc2)c(OCC)c1 408958962 XPOXPKAERJXFSF-FLVCQPMSSA-N 671.122 4.977 30 40 KJEB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cc(I)cc(OC)c3OCc3ccccc3C#N)c2=O)=N1 409041252 UHZYQLWMINYFDE-JBDHCHCMSA-N 691.547 4.862 30 40 KJEB C=CCOc1c(I)cc(/C=C2/SC(=O)N(CC=C)C2=O)cc1I 409107769 QJNXHCUHNVDALH-UKTHLTGXSA-N 553.159 4.683 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OC(C)=O 409283342 PJBSCMQMDGJXHO-UHFFFAOYSA-N 527.600 4.945 30 40 KJEB COc1cccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1O[C@@H](C)C(=O)O 409327900 XVQXZRQGNOUMFR-HNNXBMFYSA-N 528.403 4.949 30 40 KJEB O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2ccccc2Cl)c(I)c1 409366919 XLIILVXWKRAOIT-UHFFFAOYSA-N 531.737 4.821 30 40 KJEB COCCc1noc([C@H](CCS(C)(=O)=O)NC(=O)C[C@H](C2=C(O)C[C@H](C)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2=O)c2ccc(SC)cc2)n1 1547208952 PJUMEVKYLKYXEG-XBOCFNFASA-N 778.302 4.852 30 40 KJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 2762120 DOMOVNYJFQQKFO-WGDIFIGCSA-N 542.028 4.917 30 40 KJEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2sccc2C(N)=O)c1 3361125 USXSFLSAYOEDOO-UHFFFAOYSA-N 510.424 4.787 30 40 KJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(CC)CC)[C@H]2c2ccccc2OC)cc1Cl 9046792 QUUZNWSHKLJJFY-NXLSWJSLSA-N 501.023 4.901 30 40 KJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H]1c1ccc(OCc2ccccc2)cc1 16737086 XGHLMRZXFGIKRG-SANMLTNESA-N 503.551 4.508 30 40 KJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 19881760 VTPWFOLZJMIDPC-BCHFMIIMSA-N 506.555 4.927 30 40 KJEB CCCC[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 70692295 QUDYJUDXMKCRBJ-VZXHDDCNSA-N 571.759 4.791 30 40 KJEB CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2C)C2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3cccs3)C2)[C@@H]1c1cccnc1 100174256 VQAXEJIQHVFPNY-OPXMRZJTSA-N 602.669 4.887 30 40 KJEB COc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC 102877553 YTGLMKJNOXGNPC-ZORLYMSLSA-N 586.685 4.735 30 40 KJEB CCOC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3)C2)[C@H]1c1cccnc1 103011926 PJPLXPMSFFGWMV-RMUDUWAUSA-N 555.606 4.748 30 40 KJEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc(Br)c1OCc1ccccc1 106701387 WYMAFEVLDIXKDH-JFUZLXIBSA-N 507.384 4.568 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 408776577 WDRVPXJESJEBSF-AYTQJLEDSA-N 570.642 4.648 30 40 KJEB Cc1ccc(S(=O)(=O)N/N=C/c2cc(Br)c(OS(=O)(=O)c3ccccc3)c(Br)c2)cc1 408882016 POGJGICWHUTGSX-YDZHTSKRSA-N 588.299 4.600 30 40 KJEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CCc3ccccc3)C2=O)ccc1OCC(N)=O 408912523 NJBXQAPXSQSRAK-MVTOYSBASA-N 501.608 4.714 30 40 KJEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cc(Br)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)cc1 409039065 QHLZZJGJOKDMKJ-MKWGYRPRSA-N 597.531 4.914 30 40 KJEB COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)N1CCOCC1 409280091 JLFTZOGSSWKLCJ-UHFFFAOYSA-N 600.981 4.864 30 40 KJEB COC(=O)[C@H](C)Oc1ccc(-n2c(C)cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c2C)cc1 409304512 RSAQUMIAQUJVHX-KRWDZBQOSA-N 537.414 4.697 30 40 KJEB CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(=O)N1CCOCC1 409308223 WSIYHVFCNVOKRV-UHFFFAOYSA-N 605.917 4.628 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409353925 UUECSLXKIVWSAS-OAHLLOKOSA-N 532.439 4.896 30 40 KJEB O=C(O)c1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2ccccc2C(F)(F)F)c([N+](=O)[O-])c1 12648760 RBPVMSDRIQRSOG-BRJLIKDPSA-N 508.434 4.559 30 40 KJEB COc1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[N+](=O)[O-])c(OC)c1OC 12649640 JEIFJHOORYIHAQ-ZMOGYAJESA-N 520.951 4.521 30 40 KJEB CN1/C(=C\C(=O)COC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)C(C)(C)c2ccccc21 18066392 PVLSRMNCRDADLX-IMRQLAEWSA-N 508.574 4.563 30 40 KJEB O=[N+]([O-])c1cc(/C=N\Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)ccc1SCCO 32124983 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4.688 30 40 KJEB C=CCOc1c(I)cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1I 409078551 IPKJIKBHDJZXBB-ZENNRRHLSA-N 613.280 4.841 30 40 KJEB C=CCN1C(=O)S/C(=C\c2cc(C)n(-c3ccc(N4CCOCC4)c(Br)c3)c2C)C1=O 409145169 PNJWLYKTJOBTHQ-BKUYFWCQSA-N 502.434 4.916 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OC(C)=O)c(I)c1 409294373 OMDCOLLBEVNZNR-UHFFFAOYSA-N 666.051 4.738 30 40 KJEB COc1cccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c1O[C@H](C)C(=O)O 409294758 BSOBHBCDJYEGDE-MRXNPFEDSA-N 513.506 4.561 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(O[C@H](C)C(=O)OCC)c([N+](=O)[O-])c1 409320597 QPKHMDDISKPXPN-OAHLLOKOSA-N 575.416 4.631 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCC(=O)O 409331592 GOYWGEGJRSZEKR-GFCCVEGCSA-N 522.783 4.680 30 40 KJEB O=C(O)c1cccc(COc2c(Cl)cc(C=Nn3c(O)nc4ccccc4c3=O)cc2Br)c1 409357519 JOIMWIJASQZFQC-UHFFFAOYSA-N 528.746 4.677 30 40 KJEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1ccc(Br)cc1 409361496 SVXKDWFDGHOMJI-UHFFFAOYSA-N 574.185 4.997 30 40 KJEB COc1cc(Br)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1OCC(=O)O 1531214948 HBCDAYOBOFMMFQ-MRUKODCESA-N 567.234 4.573 30 40 KJEB Cc1ccc(OCC(=O)NC2=C(C(=O)c3ccccc3)N(Cc3ccccc3)S(=O)(=O)c3ccccc32)cc1 1405753 DDSCXVDYXIFJLI-UHFFFAOYSA-N 538.625 4.946 30 40 KJEB O=C(/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21)c1ccc(Cl)cc1[N+](=O)[O-] 3187248 LUSIKXSMIMCOEX-CLCOLTQESA-N 518.698 4.896 30 40 KJEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)[nH]c(=O)c1[C@@H]2c1ccc2c(c1[N+](=O)[O-])OCO2 6143598 JJPKMUZIUUPJNN-LJQANCHMSA-N 532.578 4.900 30 40 KJEB COc1ccc(NC(=O)COc2ccc(C#N)cc2)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 13129443 VHXWBOOXYUSOTE-UHFFFAOYSA-N 506.367 4.692 30 40 KJEB CCN(CC)c1ccc([C@@H]2C3=C(C[C@@H](c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3ncnn32)cc1 18198131 GJNYAFADSCDGGP-WXTAPIANSA-N 503.603 4.566 30 40 KJEB Cc1nn(CC(=O)Nc2cc(C(F)(F)F)ccc2Oc2ccc(Br)cc2)c(=O)c(C#N)c1C 102478927 PHTNGZJSYDKKCM-UHFFFAOYSA-N 521.293 4.944 30 40 KJEB Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(O)c2)cc1 102500624 KFULOSADZRQDPO-ONQGDUAMSA-N 500.595 4.653 30 40 KJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1ccc(Br)cc1 102926087 WUSRTLZYVWEWNC-HOGKFDNTSA-N 501.421 4.530 30 40 KJEB CC(C)C[C@@H](NC(=O)[C@H](NC(=O)c1cnccn1)c1ccccc1)B1OB([C@@H](CC(C)C)NC(=O)[C@H](NC(=O)c2cnccn2)c2ccccc2)OB([C@@H](CC(C)C)NC(=O)[C@H](NC(=O)c2cnccn2)c2ccccc2)O1 169747700 YADHAEMWMFHMNJ-WOWIIIEXSA-N 1056.610 4.609 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2cccc3ccccc23)c(OC)c1 408953796 PBCOPUORIVMSLI-NHXTXDHDSA-N 654.720 4.948 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc3ccccc3c2)c(OC)c1 408957594 TZGNWESHCWIJGJ-NHXTXDHDSA-N 654.720 4.948 30 40 KJEB COc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409089327 INLPELGQLSARIU-UHFFFAOYSA-N 563.519 4.802 30 40 KJEB C#CCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc1I 409152263 ITWPMHJSRVECBK-WQRHYEAKSA-N 658.255 4.891 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Br)cc1[N+](=O)[O-] 409285216 WRRKEPOXMKFCQV-GFCCVEGCSA-N 596.232 4.605 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCc2ccccc2C#N)c([N+](=O)[O-])c1 409305224 MHCHMMFQVWZZEP-UHFFFAOYSA-N 562.380 4.971 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@@H](C)C(=O)O)c(OC)c1 409309227 DDKOLNJBMXQDGP-ZDUSSCGKSA-N 536.810 4.898 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O 409326380 JWSZYLITTNBYGT-LBPRGKRZSA-N 596.232 4.906 30 40 KJEB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 409399643 KJWFHXUAPOIZLU-UCQKPKSFSA-N 561.547 4.774 30 40 KJEB COC(=O)[C@H](C)Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 409402886 GMSUQYGJTRBELT-HNNXBMFYSA-N 551.353 4.557 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)ccc1O[C@H](C)C(=O)O 1531244803 DQNDSXSYUNYKLI-IVWKQIGUSA-N 537.208 4.608 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OC(C)=O)c([N+](=O)[O-])c1 1531276361 GYWOCFKCSIRFQJ-AUEPDCJTSA-N 552.179 4.590 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)O)cc1Br 1531309731 CKVOGWSGECOVKT-LUKCILAXSA-N 567.234 4.789 30 40 KJEB Cc1cccc(-n2c(SCC(=O)N(CCC#N)c3ccccc3)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1 3222100 KHSWDFQBRCEHLA-UHFFFAOYSA-N 560.705 4.532 30 40 KJEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1OC 8383516 GABJXGDGHJEAGP-HHHXNRCGSA-N 530.577 4.819 30 40 KJEB C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@@H](N)C(C)C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O 30727793 LLYYNOVSVPBRGV-LFEXJLBZSA-N 564.833 4.504 30 40 KJEB biogenic,in-man CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C 53291733 TXVZOFLBGVHKJG-FQEVSTJZSA-N 537.550 4.636 30 40 KJEB O=C(/N=C(\N=C(/O)OCc1ccccc1)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O)OCc1ccccc1 71788231 HZQIQHGUQPYWSW-VWLOTQADSA-N 576.606 4.559 30 40 KJEB N#CC(/C(O)=N/c1ccc(F)cc1)=c1\s/c(=C/c2cccc(Br)c2)c(=O)n1-c1ccccc1 97971139 LUPHKYFJTBHGNO-BSKLEVBYSA-N 520.383 4.592 30 40 KJEB CCOc1ccc(C/C(N)=N/OC(NC(=O)c2ccc(OC)cc2)(C(F)(F)F)C(F)(F)F)cc1OCC 100138014 YCZNWDZFIHOTSX-UHFFFAOYSA-N 537.457 4.575 30 40 KJEB CCCCCCCOc1ccc(/C=c2/sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)cc1OC 100859738 NHFOUPYGTYKZNT-DIVQNALZSA-N 507.612 4.569 30 40 KJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C 102509625 RMQYZFKVDHCYOO-NPJIAGGLSA-N 509.603 4.846 30 40 KJEB COC(=O)[C@@]1(C#N)[C@@H](c2ccc(OC)c(OC)c2)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@@H]21 103562785 RZBCFKXJEQWHAQ-UUROJUAVSA-N 539.544 4.546 30 40 KJEB COc1ccccc1/C=N/Nc1nc(Nc2cc(Cl)c(C)cc2Br)nc(N2CCOCC2)n1 110421081 NCPPNQDWNHPMOG-DHRITJCHSA-N 532.830 4.631 30 40 KJEB C=CCOCN1c2cc(OC)c([C@]3(C(=O)OC)C[C@H]4CN(CCc5c3[nH]c3ccccc53)C[C@](O)(CC)C4)cc2[C@]23CCN4CC=C[C@](CC)([C@H](OC(C)=O)[C@](O)(C(=O)OC)[C@H]12)[C@@H]43 263601645 LJEQSFCYKADFEK-AJBVGEHOSA-N 867.053 4.521 30 40 KJEB N#Cc1ccccc1COc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc1 408742158 PSOXERJQBDTOSG-WSDLNYQXSA-N 518.392 4.731 30 40 KJEB CN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)O)c(Br)c2)S/C1=N/c1ccc(N2CCOCC2)cc1 408929156 HSYOSCWFNXMFCQ-VGKOFGDVSA-N 566.861 4.636 30 40 KJEB C=CCc1cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccccc1 408943400 FQCRFHFKHSSKHD-APLDASDESA-N 614.699 4.515 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(Br)ccc2OC)C1=O 409005831 GNDXXJUCTXZENG-PDGQHHTCSA-N 502.386 4.628 30 40 KJEB NC(=O)COc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1Cl 409287005 XVCSQLWCSAAURI-UHFFFAOYSA-N 551.784 4.972 30 40 KJEB CCOC(=O)COc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1Br 409287361 UJPBVFLOMJWLQI-UHFFFAOYSA-N 551.235 4.869 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc(OC)c1OCC(=O)N1CCOCC1 1531256721 XZAKWNQBWXJALQ-BRQOLZEGSA-N 636.341 4.563 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)N2CCOCC2)cc1Br 1531296724 PBIWSRMBHIAQBG-ZJIVOUCISA-N 636.341 4.563 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)ccc1O[C@@H](C)C(=O)OC 1531332018 AOUIUEHVYPGZPP-XIXVAHAYSA-N 551.235 4.697 30 40 KJEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 2704582 ZPHKYPUXUPLUJM-DDBFQISPSA-N 582.678 4.561 30 40 KJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OCC)c(OC)c3)C2)[C@@H]1c1ccc(C)o1 2758736 MCMXLYYWMNHKAQ-PIIWDFAUSA-N 509.599 4.937 30 40 KJEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cc(Br)c(OC)c(OC)c1 15304352 XTLAAAIRTRCNKA-VTOVKPRRSA-N 501.377 4.697 30 40 KJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1 97969285 JDDCVYQXBNIJTA-RUZDIDTESA-N 590.610 4.885 30 40 KJEB CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](CC(=O)O)[C@@H]5CCOC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@@]21C 97971829 VWSZLHHWCXFMLO-OUCNNWNUSA-N 586.770 4.807 30 40 KJEB Cc1ccc(S(=O)(=O)/N=C(/CN2CCCCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2ccccc2)cc1 100770934 XKWXFMKLMAQKRY-QPNXRCJGSA-N 580.776 4.582 30 40 KJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccc(O)cc2)cc1 101288302 JLPNNHHDSCVNHE-MRJHHRETSA-N 520.563 4.525 30 40 KJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@@H]3c3ccccc3)sc2c1 102652074 TVUIKRWTXCMPJS-AYWGPLOBSA-N 500.532 4.702 30 40 KJEB C=CCn1c(C)c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 103602317 XKWWIXFNURGEPJ-SJJVXOANSA-N 532.065 4.901 30 40 KJEB C=CCSc1nnc(NC(=O)CN(c2ccccc2OCC)S(=O)(=O)c2ccc(Cl)cc2)s1 224655915 QJLHTHGCEXPYFE-UHFFFAOYSA-N 525.077 4.702 30 40 KJEB C[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)[C@H]1C 253577799 XMUPJLMNEOAPEF-SBOIZKDVSA-N 573.657 4.643 30 40 KJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(Br)cc1 408702628 MBJAGWUYJJYCDN-HXUWFJFHSA-N 503.349 4.751 30 40 KJEB CCc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OCc4ccccc4C#N)c(I)c3)C2=O)cc1 408982102 FSMKFCBHNXEWDE-XKZIYDEJSA-N 577.378 4.971 30 40 KJEB Cc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(/C=N/N5C(=O)[C@H]6[C@H]7C=C[C@@H](CC7)[C@H]6C5=O)(c5ccccc54)[C@@H]3C2=O)c([N+](=O)[O-])c1 409223727 IHARKCMSTJVJDE-KORLGNBFSA-N 612.642 4.637 30 40 KJEB COc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)ccc1OCC(=O)O 409292955 WAEGMWLXYRCGQJ-UHFFFAOYSA-N 515.566 4.858 30 40 KJEB CN(C)c1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(OCC(=O)N2CCOCC2)c1 409299339 PVRMLNLTXASVID-UHFFFAOYSA-N 586.048 4.649 30 40 KJEB COC(=O)[C@@H](C)Oc1c(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 409405283 SYRZBMIQQOAFOT-MRXNPFEDSA-N 536.382 4.657 30 40 KJEB COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@H](c2cc4ccccc4n(C)c2=O)CC(=O)O3)C1=O 524729813 KAWDNCSJEQMBMX-LAQMZXNUSA-N 539.540 4.622 30 40 KJEB biogenic COC(=O)c1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3coc5ccc(OC)cc5c3=O)CC(=O)O4)C2=O)cc1 1081799762 YHHHQIZLLQEBFV-AZCDICLMSA-N 524.481 4.645 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)O)c(I)c1 1531245146 QDHFDFMZXFQJLB-LYORIEDSSA-N 584.208 4.623 30 40 KJEB COc1cc([C@H](CC(=O)N2CCCCC2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O 1547139070 CMRPFKMLAGSSEM-YSZKKOMBSA-N 600.064 4.993 30 40 KJEB biogenic 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 20219165 KIFXXIICNRKANK-DEOSSOPVSA-N 509.647 4.636 30 40 KJEB Cc1cc(C)nc(N/C(=N/C(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)Nc2cccc(Cl)c2)n1 59735520 RSLZMPBDZBJUMZ-CCDWMCETSA-N 559.070 4.940 30 40 KJEB CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)ccc1O 97968431 DGLWMKHMDOLVKN-VWLOTQADSA-N 560.584 4.963 30 40 KJEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 102717005 PXUNGYQEEWZUQI-MIOXIQPJSA-N 526.633 4.636 30 40 KJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OC 102929180 SIYVGCVFMQXVEV-CJJGVWJISA-N 519.598 4.591 30 40 KJEB Cc1ccc(S(=O)(=O)O[C@H]2C[C@@H]3[C@H]4C5C6[C@H](C=C[C@@H]6[C@@H]6[C@H](OS(=O)(=O)c7ccc(C)cc7)C[C@@H]3[C@H]56)[C@H]24)cc1 104290437 OZTVMUNEZMSQQH-VQLXMZJSSA-N 552.714 4.731 30 40 KJEB C=CCOC(=O)C1=C(NCCc2ccccc2)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@H]1c1ccc(Cl)cc1 252427755 DXMXJJFFACEERK-MIUCGUHXSA-N 510.030 4.739 30 40 KJEB C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3C)C2=O)cc1OCC 408816068 SJBPPLIDQUPBBC-GZTJUZNOSA-N 546.361 4.538 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Br)cc(Br)c4O)c(=O)n32)cc1 408857386 URAAWILVCQUPEB-AFHVAHMMSA-N 634.346 4.594 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCc2ccc(C)cc2)c(OC)c1 408951191 MVVYHDZSRNWOCB-JOTBEHJOSA-N 653.132 4.757 30 40 KJEB C=CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1OC 409245926 AYQFSGDBMNYTAT-DJKKODMXSA-N 521.364 4.837 30 40 KJEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Br)c1OCc1ccc(C(=O)O)cc1 409344401 GSQMUJQQHMAXIX-UHFFFAOYSA-N 603.223 4.795 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@H]1c1ccc(OCC)cc1 8416323 DHQVISDCYSOTCY-ICTDUYRTSA-N 533.621 4.808 30 40 KJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@H]3c3cccc(O)c3)sc2c1 9463424 HQPMBCKPNDGEHI-HSZRJFAPSA-N 516.531 4.565 30 40 KJEB COC(=O)[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)c1ccccc1 70698216 IXSDSZNQCWGEKV-AQIOLROGSA-N 635.754 4.743 30 40 KJEB biogenic C=CCOc1c(Br)cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1Br 100601604 IJNSRHIQAQXELJ-ZVHZXABRSA-N 551.287 4.608 30 40 KJEB COc1cc([C@@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCCN(C)C)ccc1O 102704750 XSLWQFACJWCPFS-DFXXOVSGSA-N 530.621 4.662 30 40 KJEB Cc1nn(CCC#N)c2c1[P@@](=O)(Nc1ccc([N+](=O)[O-])cc1Br)N(C)C(c1ccc(F)cc1)=N2 103446932 ABJOBYHWRKHNFD-UUWRZZSWSA-N 546.297 4.869 30 40 KJEB Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](C(=O)c3ccc(Cl)cc3)N3C=CC(C(=O)c4ccccc4)=C[C@@H]3[C@@H]2C1=O 104058146 AWTLCXWPANNOBH-RAVGUYNFSA-N 567.985 4.935 30 40 KJEB COc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(-c4ccc(Br)cc4)o2)C(C(C)=O)=C(C)N=3)c1 408729471 FPPRUZOVLXWHHC-ZDGAQAAHSA-N 549.446 4.855 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Cl)c3OCC#N)c(=O)n2[C@@H]1c1ccccc1Cl 408821215 DVBDGJGXOZVTCH-XQJRBFNUSA-N 562.862 4.661 30 40 KJEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OCC 408925748 SSMJGFGMGWIKOK-HODAZCCQSA-N 593.705 4.683 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)c(OCc2ccc(F)cc2)c([N+](=O)[O-])c1 408956408 RKSZVBVKHPQOCK-DTOFOBAQSA-N 716.517 4.596 30 40 KJEB C=CCOc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2 409029855 BSZQGZLUOVRWKE-NTWBUQQASA-N 510.615 4.516 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1 409126812 PILACVPOZSUGPF-YZSQISJMSA-N 634.707 4.959 30 40 KJEB Cc1cc(/C=C2/C(=O)NC(=O)N(C3CCCC3)C2=O)c(C)n1-c1ccc(OCc2ccc(C#N)cc2)cc1 409207745 YYFLJSBTKVZCJQ-YUMHPJSZSA-N 508.578 4.949 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCc1cccc(C(=O)O)c1 409300635 XRVDGURAQJMFJY-UHFFFAOYSA-N 549.425 4.947 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OCC#N)c([N+](=O)[O-])c1 409325137 WVPMKDQNXSRBDP-UHFFFAOYSA-N 528.363 4.593 30 40 KJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Br)c2)cc1Cl 20228684 OCTBDQUVBIQBKK-FQEVSTJZSA-N 507.812 4.641 30 40 KJEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc1OC 58865207 DNFCKVWRBFPQLN-ACJNQYEBSA-N 506.627 4.892 30 40 KJEB FC(F)(F)c1nn(CN2CCN(Cn3nc(C(F)(F)F)n(/N=C/c4ccc5c(c4)OCO5)c3=S)CC2)c(=S)n1/N=C/c1ccc2c(c1)OCO2 95100377 NYJNLMJRZLXFPJ-KSFZRBHCSA-N 742.688 4.634 30 40 KJEB Cc1ccc2nc(-c3ccc(NC(=O)CN4CCN(CCNC=C5C(=O)CC(c6ccco6)CC5=O)CC4)cc3)sc2c1 100114621 CVHODSKBHHQDPC-UHFFFAOYSA-N 597.741 4.610 30 40 KJEB COc1ccc(CCN2C(=O)C[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)S/C2=N\c2ccccc2)cc1OC 100308428 OGWNVXLCEZDAAH-LKIAPMPTSA-N 533.606 4.605 30 40 KJEB O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccccc2Cl)/C1=C(\O)c1ccc(Br)cc1 101062513 APAPPBFGILMTFK-NHFXJNLRSA-N 500.780 4.811 30 40 KJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 103929750 SCIPLUAQLMLVLX-IUKMQXEJSA-N 527.614 4.514 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(OC)c1OCc1ccc2c(c1)OCO2 408847371 UNERMGXVEZFLCQ-WSDLNYQXSA-N 530.508 4.537 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(-c5ccc(C)c([N+](=O)[O-])c5)o4)c(=O)n32)cc1 408852114 CFFLVHNGSQZDDH-YNMQQHPQSA-N 585.638 4.840 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Cl)ccc1OCc1ccc(F)cc1 408939712 BNKNBZYRGUNEKE-BSIOPWIUSA-N 627.069 4.579 30 40 KJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 409039318 CMJPZRLLJVOCDX-HYARGMPZSA-N 526.567 4.900 30 40 KJEB COc1cc(C(=O)Oc2ccccc2C=Nn2c(C(C)C)nc3ccccc3c2=O)cc(OC)c1OC 409138643 FXQAJQQAUORFGB-UHFFFAOYSA-N 501.539 4.647 30 40 KJEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OCC(N)=O)c(I)c2)cc1C(C)C 409276990 AGMJXZNRRNUWCI-UHFFFAOYSA-N 610.452 4.855 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(O[C@@H](C)C(=O)OC)c(OCC)c1 409323811 QXOLXYFZENYSQA-AWEZNQCLSA-N 642.288 4.937 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)=O)c(I)c1 409324248 SSCUHOLWQMBASL-UHFFFAOYSA-N 568.209 4.914 30 40 KJEB O=C(COc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br)Nc1ccc(F)cc1 409359488 OTQDWCXCBWGSDZ-UHFFFAOYSA-N 545.752 4.557 30 40 KJEB COc1cc([C@H](CC(=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 1547208903 FEPMCFBZMMRBAB-DUAFTBESSA-N 705.160 4.788 30 40 KJEB biogenic COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCN(C)C)cc1 8915075 OHKUJDJRZMYAHA-MHZLTWQESA-N 528.605 4.501 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C 14133858 UTTQGHLSPYXRDE-JOCHJYFZSA-N 514.051 4.984 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(OC)cc2)nc1C 97955615 KBJQNQREFZEEHH-JLCFBVMHSA-N 534.590 4.743 30 40 KJEB N#Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(Br)c4ccccc4C3(Br)c3ccccc32)cc1 100521170 HRNIWRXHMULBMC-JUJAOGAQSA-N 534.207 4.968 30 40 KJEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCOC)ccc1OCCC(C)C 102895980 LIIIECGETBKSAB-NGAXIMOQSA-N 523.626 4.902 30 40 KJEB COC(=O)[C@]1(C#N)[C@H](c2ccc(OC)c(OC)c2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@H]21 248140846 RZBCFKXJEQWHAQ-OWWCKCFISA-N 539.544 4.546 30 40 KJEB CCOc1cc(/C=N\O)cc(I)c1OCC(=O)Nc1ccc(Cl)c(Cl)c1 408552917 SHDHDVPGGKEQEW-WNFQYIGGSA-N 509.127 4.822 30 40 KJEB C#CCOc1c(Br)cc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(F)cc2)cc1OCC 408569958 KIZVFKQKNJPJIA-HXUWFJFHSA-N 535.395 4.998 30 40 KJEB 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 408767220 DZACWIWFTWXYSK-VPVLBGOXSA-N 755.425 4.756 30 40 KJEB CCOC(=O)COc1ccc(/C=C2\SC(Nc3ccccc3)=C(C(=O)OCC)C2=O)cc1Br 408995790 DTMUOXJSWWFNTP-UYRXBGFRSA-N 532.412 4.935 30 40 KJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1 409050740 ZDQXYNZXMZAHQO-HYARGMPZSA-N 526.567 4.900 30 40 KJEB CC(=O)Oc1ccc(Br)cc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409292810 VTGPJYITHBJLFB-UHFFFAOYSA-N 507.182 4.852 30 40 KJEB COC(=O)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1OC 409310425 URNCNQISYWLEIL-UHFFFAOYSA-N 528.403 4.649 30 40 KJEB C=CCc1cc(/C=N/NC(=S)NCC)cc(OCC)c1OCc1ccc(I)cc1 409373422 SALVFQWDOYJJBW-AFUMVMLFSA-N 523.440 4.815 30 40 KJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Br)c1OCC(=O)Nc1ccc(F)cc1 409408084 PBEIQUWQCHBMTC-MFRYECHYSA-N 635.284 4.908 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1O[C@@H](C)C(=O)OCC 1531318578 NIVLVIFOIZKKSQ-ZXSUQFSISA-N 530.419 4.723 30 40 KJEB Cc1ccc(OCCn2cc(/C=N/Nc3nc(N4CCCC4)nc(N4CCCC4)n3)c3ccccc32)cc1 8451362 TVQSIFFFJIKBLL-TWKHWXDSSA-N 510.646 4.860 30 40 KJEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@H]3c3cccc([N+](=O)[O-])c3)cc2)c1 8744115 LJGZNNGCQQIKJD-SANMLTNESA-N 515.566 4.622 30 40 KJEB O=C(C1=C(O)C(=O)N(c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccccc1)c1ccccc1 12628492 RSMGRFSCCXMSPX-VWLOTQADSA-N 502.592 4.644 30 40 KJEB O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1cc([N+](=O)[O-])ccc1O)c1c([nH]n(-c3ccccc3)c1=O)N2 18197467 ZDJZOOSOCCJPLA-JLCFBVMHSA-N 500.536 4.799 30 40 KJEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC 38205372 NIBSGYJSFDSHKX-YNRIFVMWSA-N 521.610 4.955 30 40 KJEB CCOc1ccc(/N=C2/NC(=O)/C(=C/c3cc(C)n(-c4cc(C(=O)O)cc(C(=O)O)c4)c3C)S2)cc1 59248461 JWQFQPKCMMZATA-XKZIYDEJSA-N 505.552 4.781 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@H]2c2ccc(OC)c(OC)c2)nc1C 102485021 RHBZBCJJXNTLTB-HOGKFDNTSA-N 552.605 4.589 30 40 KJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCN2CCOCC2)cc1OC 102488416 KRVPCCJTDWIJOV-AHPONGEQSA-N 586.685 4.735 30 40 KJEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl 226820046 WFOYTGZTVWRXRJ-OIZVHTBPSA-N 584.547 4.731 30 40 KJEB COc1cc(/C=C2/SC(=Nc3ccc(Cl)cc3)NC2=O)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 408753390 PAUAKUVQUXKCHS-FYJGNVAPSA-N 545.982 4.916 30 40 KJEB C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(Cl)cc1)C(C(=O)OCC)=C(C(F)(F)F)N=2 408830337 MFFKQBUYMXMZFO-CURYZJDOSA-N 548.970 4.559 30 40 KJEB C#CCOc1cc(Br)c(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1OCC 408843861 AXTKGVBZPODDPL-UKTHLTGXSA-N 554.249 4.998 30 40 KJEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(I)c(OC)c(OCC)c3)S2)cc1 408949951 CQHQOFQKUZEHFK-LDADJPATSA-N 524.380 4.989 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(OCc2ccccc2F)c(OCC)c1 408955905 QZBDBVOXPAWCGU-OCAWQVEHSA-N 762.573 4.929 30 40 KJEB CCOc1cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)c(Br)cc1OCc1ccccc1 409128744 UDJSUIHFIKTIGY-JOCHJYFZSA-N 528.399 4.891 30 40 KJEB CCOC(=O)COc1c(I)cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1I 409215921 CDKZZAZISSFHOI-CBYHCJJPSA-N 642.297 4.927 30 40 KJEB C=CCOc1cc(Br)c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC 409290952 VYETYJUXSIBGMN-UHFFFAOYSA-N 507.182 4.686 30 40 KJEB CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409304304 KWVHQHWAFYUMEV-HNNXBMFYSA-N 516.392 4.504 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(O)c(OCC)c1 409309922 NZGNMECOERBDBI-UHFFFAOYSA-N 556.198 4.703 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(=O)O)c(OCC)c1 409323397 NRKUQAPYZGUQAO-UHFFFAOYSA-N 628.261 4.851 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(I)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1C 409347269 NMVZUSFMLIKRAE-MRXNPFEDSA-N 561.449 4.599 30 40 KJEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCc1ccc(Br)cc1 409401711 BVKLAMCDPXRJOP-SNHGZMDHSA-N 607.242 4.782 30 40 KJEB CCOC(=O)[C@H](C)Oc1c(OCC)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409406355 QCQGAXFRBDPFTL-SFHVURJKSA-N 530.537 4.583 30 40 KJEB C[C@@H](Oc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1Cl)C(=O)O 1531157071 KGTUBAOHDXQWSQ-UNBWZSTCSA-N 506.784 4.844 30 40 KJEB COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 1443255 ZODFNRPHOBPBSU-SBGXGKRISA-N 507.543 4.724 30 40 KJEB CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 32502624 OOMALBKFDZJAAQ-WZUYCOPKSA-N 525.740 4.793 30 40 KJEB COc1cc([C@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2CCN(C)C)cc(OC)c1OC 97971006 JVLMXFKVWSKERG-NDEPHWFRSA-N 560.647 4.740 30 40 KJEB CN1C(=O)/C(=C\c2ccccc2OCC(=O)Nc2ccccc2)S/C1=N\c1ccc(N2CCOCC2)cc1 97972268 LPPHIXVNBISVGL-UAQSSNJASA-N 528.634 4.775 30 40 KJEB CN(C)C(=[S+]Cc1ccc2sc(/N=N/c3nc4cc(C[S+]=C(N(C)C)N(C)C)ccc4s3)nc2c1)N(C)C 100072016 DQTAQEHOJALTHB-QVIHXGFCSA-N 586.882 4.908 30 40 KJEB Oc1c(I)cc(I)cc1/C=N/Nc1c(F)c(F)c(F)c(F)c1F 100305844 LYXVYXYNVDFPNL-WSVFEZOKSA-N 553.994 4.743 30 40 KJEB O=[N+]([O-])c1ccc(Oc2cccc(/C=N/Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)c2)c([N+](=O)[O-])c1 100599524 YQODQMWPDPCCIB-OVVQPSECSA-N 547.576 4.907 30 40 KJEB C=CCOc1c(I)cc(C=C2C(=O)OC(C)(C(C)(C)C)OC2=O)cc1I 100958336 AGGHWDVMJHUBLS-UHFFFAOYSA-N 582.172 4.706 30 40 KJEB COc1cc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCCC3)[nH]2)ccc1OC(=O)c1ccc(Cl)cc1 408725242 KFFFFZXUFWUPAI-UXHLAJHPSA-N 544.015 4.965 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccc(Cl)cc3)c(OCC)c2)C(=O)NC1=S 408900979 BBODELMHQRFWLJ-LICLKQGHSA-N 582.847 4.735 30 40 KJEB CCOc1cc(/C=C2\S/C(=N/c3ccc(N4CCCCC4)cc3)N(CC)C2=O)ccc1OCC(N)=O 408928971 GEGAWOJNFFFGKO-VZNINJQSSA-N 508.644 4.564 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCc2ccc(F)cc2)c(OC)c1 408957893 ULJITKUXNOAHOJ-MZMJXSTFSA-N 657.095 4.587 30 40 KJEB CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)ccc1OCc1ccccc1C#N 409099708 SXJAVFVOQKIGHU-XNMXCUJWSA-N 636.774 4.962 30 40 KJEB C=CCOc1c(Br)cc(/C=C2\NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1Br 409248832 RKSIVJLWNUETQY-UNOMPAQXSA-N 563.246 4.870 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)O)c(Br)c1 409324235 RTOIXEBPWCQGJI-GFCCVEGCSA-N 537.208 4.608 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409340979 CVIFGBFSKTVQBV-HSZRJFAPSA-N 522.631 4.847 30 40 KJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCc1cccc(F)c1 409404430 LHWNTUWUCMZSGV-KLDKWKSESA-N 560.363 4.549 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OCC)c(OCC(=O)OC)cc1Br 1531304526 HSDKOLWFHUIFMH-RPPGKUMJSA-N 581.261 4.707 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OC)c(Cl)c1 1531326439 AJYYJORTAFCXCB-BRJLIKDPSA-N 506.784 4.589 30 40 KJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1cc(Br)c(O)c(OC)c1 1438834 QVLSFGNQAIAMJT-FATZIPQQSA-N 528.399 4.707 30 40 KJEB CCOC(=O)c1ccc(/N=C2/S[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2Cc2cccs2)cc1 17376356 YMTNDPVSYYWLEA-QGGBWGCVSA-N 537.619 4.784 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@H]3c3ccc(O)c(OC)c3)c2c1 35164337 UKYJAPHNIVYRAI-MUUNZHRXSA-N 512.562 4.641 30 40 KJEB C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 52245742 ATALOFNDEOCMKK-TVNIXMEMSA-N 534.432 4.952 30 40 KJEB in-vitro COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(CCc3ccc(OC)cc3)/C(=N/c3ccc(F)cc3)S2)cc1 100281404 QLZBQTCQSSSVQH-XMWFGAJLSA-N 535.597 4.824 30 40 KJEB O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl 101311049 VLEJRNCUXSJPNA-OOCKBWDGSA-N 523.385 4.856 30 40 KJEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl 150424514 RZYBYTPFABIGER-OGABMLMYSA-N 628.998 4.840 30 40 KJEB C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccc(Br)cc4)cc3)C2=O)cc1 408836218 ZMSUBPRWKKBJLM-LFVJCYFKSA-N 531.362 4.707 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cccc(OCc5ccc([N+](=O)[O-])cc5)c4)c(=O)n32)cc1 408854537 HUJPPRBVPHGGSD-WWWKDLBZSA-N 611.676 4.850 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCc2ccc3c(c2)OCO3)c(Cl)c1 408947590 JJMNFXNWMYULCP-CYWQULDYSA-N 687.533 4.822 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCc2cccc(C)c2)c(OC)c1 408958517 WCNGTQKYPAWIBH-KOMPRGEESA-N 653.132 4.757 30 40 KJEB C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(Br)c(C)c1C 409362759 GOEZKQXAASQIDH-UHFFFAOYSA-N 528.476 4.813 30 40 KJEB CCOc1cc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc(I)c1OC 8399665 ZZNIWPNUOZYEMF-BIQZSBNKSA-N 538.363 4.631 30 40 KJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 8857800 PVYDFKUYVPIMNL-HHHXNRCGSA-N 522.642 4.563 30 40 KJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OCC 97970392 MYKWIIQYGTXYEB-XMMPIXPASA-N 594.642 4.980 30 40 KJEB C=CCN1C(=O)/C(=C/c2ccc3ccccc3n2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1 100974030 UHEFQWMEOAJEPH-SOMGSRHFSA-N 514.426 4.845 30 40 KJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Br)cc2)cc1 102877397 WWBZFKNGSLUCPE-ZHHPLPSFSA-N 524.415 4.946 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(-c5cccc(C(=O)O)c5C)o4)c(=O)n32)cc1 408849679 XTRJDXVPDRAVCS-YNMQQHPQSA-N 584.650 4.630 30 40 KJEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(Br)cc1OCC(=O)Nc1ccccc1 408911969 PEQMRBMOQBWBGQ-ROTLSHHCSA-N 514.336 4.615 30 40 KJEB C=CCc1cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc(OC)c1OCc1ccccc1 408959199 YSAGEQLGUMDLSN-YYHSPABGSA-N 644.725 4.523 30 40 KJEB COc1cc(C=Nn2c(-c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)ccc1OC(=O)c1ccco1 409143137 ZFSFWTWQIWHYJP-UHFFFAOYSA-N 510.462 4.675 30 40 KJEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 409202583 RSOKTWZDIRMCFL-ZVHZXABRSA-N 560.538 4.581 30 40 KJEB C[C@@H](Oc1c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cccc1[N+](=O)[O-])C(=O)O 409282934 HXAVNIBSPPWHSR-CQSZACIVSA-N 526.427 4.725 30 40 KJEB COc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1I 409286916 XKCSMAHJNZYGKP-UHFFFAOYSA-N 526.172 4.778 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1O[C@H](C)C(=O)OC 409314045 DXNDVIDKWKWGHT-CYBMUJFWSA-N 581.261 4.705 30 40 KJEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc24)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O 409334635 HVHGOOMPSIMTLN-FJSZTYFPSA-N 584.694 4.793 30 40 KJEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1cccc(Br)c1 1458608 PXCDFJLKBZAVNN-IBGZPJMESA-N 522.237 4.742 30 40 KJEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(Cc3ccccc3F)C2=O)cc1OC 2169629 VOTITQJGDNVWGO-WOJGMQOQSA-N 523.323 4.687 30 40 KJEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(COc5ccccc5OC)nc4c32)cc1 2425698 XWWRVPYEJVQFJA-DEOSSOPVSA-N 512.566 4.888 30 40 KJEB COC(=O)c1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2OC)C3)cc1 3639951 CACBVCVOVFJSRH-VPYPWEPUSA-N 531.605 4.566 30 40 KJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccc(Oc4ccccc4)c3)ccc2O1 8383655 XIRPMWSIWRYBTJ-PBBNMVCDSA-N 540.616 4.713 30 40 KJEB CCCOc1c(I)cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC 59484744 XLOVOCCNUFSMQH-ZVHZXABRSA-N 505.356 4.637 30 40 KJEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1OCC 97952993 VCSOWIIPYOECMX-HHHXNRCGSA-N 538.641 4.565 30 40 KJEB COc1ccc(-c2csc(N3N=C(c4ccc([N+](=O)[O-])cc4)/C(=N/Nc4ccc(OC)cc4[N+](=O)[O-])C3=O)n2)cc1 100005950 CNWSOVSFLJCUGJ-OLFWJLLRSA-N 573.547 4.863 30 40 KJEB COC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@@H]1c1ccsc1 100173664 OFSDVRCUTGJGQG-ACIOBRDBSA-N 532.593 4.634 30 40 KJEB O=C(C1=C[C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 103540435 PDKSISDXLDTXHJ-ROXDYWFKSA-N 553.958 4.626 30 40 KJEB C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccc(F)cc1)C(C(=O)OCC)=C(c1ccccc1)N=2 103783775 IAZALPLUEPTSOM-PDUUCECCSA-N 540.616 4.640 30 40 KJEB Cc1c(Cl)cccc1-n1c(=O)/c(=C\c2ccncc2)s/c1=C(/C#N)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 150466883 SFOSDUNISMTGKW-KEUUJXMGSA-N 632.189 4.693 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(-c5cc([N+](=O)[O-])ccc5OC)o4)c(=O)n32)cc1 408857404 MLARGLLHZYPJHA-ASZNLBCTSA-N 601.637 4.540 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(OC)c(OCc3ccccc3Cl)cc2Br)C(=O)NC1=S 408902367 HYJJMFUVMZEHLF-OQLLNIDSSA-N 521.820 4.503 30 40 KJEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(I)c1OCC(=O)Nc1ccc(C)cc1 408929661 MGEKNPXPADGGKY-VTNZUCANSA-N 565.433 4.548 30 40 KJEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cc(Br)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)cc1OC 409043281 YQKBXWRPJSTFFT-QTTRZTASSA-N 627.557 4.923 30 40 KJEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(I)c1OCC(=O)OC 409094467 DGTDPXBFHVFURD-PGGKNCGUSA-N 567.258 4.615 30 40 KJEB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(I)c1OCc1ccccc1C#N 409100690 ROXOOYRCQFVEOD-SSDVNMTOSA-N 583.357 4.982 30 40 KJEB NC(=O)COc1c(Br)cc(Cl)cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409274243 CGLZSXNFHPEYFM-UHFFFAOYSA-N 551.784 4.972 30 40 KJEB COC(=O)[C@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409280936 LBPVQXODKUUGBT-SFHVURJKSA-N 510.550 4.698 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1OCC(=O)OC 409325085 WQFXJSVTTPCKDR-CYBMUJFWSA-N 581.261 4.878 30 40 KJEB CCOC(=O)COc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 409405331 TZQBXHPQTHLTIM-UHFFFAOYSA-N 506.356 4.650 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(OCC#N)c(OCC)c1 1531282371 QFERLYAFMXRQCF-LGJNPRDNSA-N 595.235 4.899 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(O[C@H](C)C(=O)O)c([N+](=O)[O-])c1 1531303376 GLFACFZSYZNWBP-XMUSQBDYSA-N 551.781 4.968 30 40 KJEB COc1cc([C@H](CC(=O)NCCCC(=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 1547208886 WNFHKWHKKPPMAH-BQDCXZFVSA-N 790.266 4.684 30 40 KJEB biogenic CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1OCC 9007517 VXQFZQUKETUDLJ-CJJGVWJISA-N 510.631 4.646 30 40 KJEB CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(CC)CC)c1 9312414 PWWDXOKKJHDOQK-VDLDRNGKSA-N 506.643 4.952 30 40 KJEB CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc(Br)c1O 9968644 VOJBLYMMHSKJRG-VTOVKPRRSA-N 501.377 4.784 30 40 KJEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@H]2c2ccc([N+](=O)[O-])cc2)c1 59090267 PJONBMPSQAEFRT-SANMLTNESA-N 527.533 4.914 30 40 KJEB O=C(OCC(Cl)(Cl)Cl)N1[C@H]2C=C[C@H](N1C(=O)OCC(Cl)(Cl)Cl)[C@]13CCCC[C@@]21O3 104222126 ISDMNNQXRJZWQM-DUBDDPSESA-N 529.031 4.921 30 40 KJEB O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc(Cl)c(Cl)c2)/C1=C(\O)c1ccc(Cl)cc1 104238104 JDFRULXHJQIGBA-MRJHHRETSA-N 509.817 4.791 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC 408776576 WDRVPXJESJEBSF-AHQATDLNSA-N 570.642 4.648 30 40 KJEB CCOc1cc(/C=C2\SC(=Nc3cc(Cl)ccc3OC)NC2=O)cc(Br)c1OCC(=O)O 408863364 MCGNLWMIIPHOHT-IUXPMGMMSA-N 541.807 4.865 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCc2ccccc2)c(OCC)c1 408939133 AYWNFTGSBQQWIZ-SLABUNATSA-N 653.132 4.838 30 40 KJEB C=CCOc1c(I)cc(I)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC)c(OCC)c1)C(C(=O)OC)=CN=2 408946617 PENQFDWQQRXFLJ-NXAROGRYSA-N 772.399 4.590 30 40 KJEB 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(OCC)c1 408959158 YNPNLXXTXNZEPV-KOMPRGEESA-N 698.129 4.746 30 40 KJEB 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(c3ccc(Cl)cc3[N+](=O)[O-])C(=O)[C@@H]12 409219485 NBHGVPNJNBMCEW-YPEZLSHVSA-N 633.060 4.982 30 40 KJEB COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(OC)c1O[C@@H](C)C(=O)O 409295265 QJHNPVKGNQDLLH-HNNXBMFYSA-N 541.482 4.834 30 40 KJEB C#CCOc1c(/C=C2/SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)cc(Br)cc1OC 409345571 JIURVSBBHZDLMR-LICLKQGHSA-N 537.844 4.669 30 40 KJEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Br)c(OCc2ccc(Cl)cc2)c([N+](=O)[O-])c1 409345591 JPZLCBOFNWJMEZ-UHFFFAOYSA-N 529.734 4.887 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCCn3ccc4c(OC)cccc43)C[C@H]1C)C2=O 604404578 DVUHKZVHCUBXQT-HJWYETAXSA-N 525.001 4.807 30 40 KJEB biogenic CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)C(=O)OCC)c([N+](=O)[O-])c1 1531245219 YKELXUKIVMOJOY-IXORVSQSSA-N 545.390 4.622 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)C(=O)OC)c(Br)c1 1531346953 FTXKTNIJOVKMAZ-XIXVAHAYSA-N 551.235 4.697 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br 8399776 UJXYBOIIQXPZRK-PBKKUYBVSA-N 634.508 4.710 30 40 KJEB COc1cc(/C=C2/C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)cc(I)c1OCc1ccccc1C#N 8453100 GHQULBBAHDLRHZ-OTLSAKNDSA-N 611.343 4.932 30 40 KJEB O=C1/C(=N\Nc2cccc([N+](=O)[O-])c2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1nc(-c2ccccc2)cs1 9144509 TXQUZLCTJBCWKP-QYQHSDTDSA-N 513.495 4.846 30 40 KJEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2cccc(Br)c2)s1 9510459 GAWGLNABZPUJTC-JEOXALJRSA-N 512.385 4.715 30 40 KJEB CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(OCc2ccccc2)c(OC)c1 12562373 LZULXMSAUGJQIQ-YZSQISJMSA-N 512.588 4.659 30 40 KJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(OC)c(OC)c2OC)cc1OC 13571723 YDRPHXBRZSLUFJ-FYSMJZIKSA-N 506.555 4.984 30 40 KJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)c(OCC)c2)c(C)c1 26841672 BKVRGCMAPSKZNJ-SANMLTNESA-N 510.631 4.808 30 40 KJEB CCOc1ccccc1C(=O)NC(Nc1ccc([C@](O)(C(=O)OC)C(F)(F)F)cc1OC)(C(F)(F)F)C(F)(F)F 95725696 ZSGOLOIZXSIOTC-IBGZPJMESA-N 592.411 4.680 30 40 KJEB Nn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1-c1cc(-c2ccc(F)cc2)n[nH]1 97990111 MEDHFWYVTWJDOX-UHFFFAOYSA-N 545.444 4.957 30 40 KJEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)c1C 102927939 CBROOCOIZQCUTG-KQAPWQHSSA-N 532.641 4.814 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC)c3OCC#N)c(=O)n2[C@H]1c1ccc(SC)cc1 408787269 WFOVARNGLSYZOE-LMKKRCETSA-N 597.718 4.568 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)ccc1OCc1ccccc1F 408942053 DJEHSRSLQMVDNW-JEUQEEEISA-N 671.520 4.688 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCc2ccc3c(c2)OCO3)c(Br)c1 408948097 KDHCRCOPOIDXME-LEVKBLFJSA-N 731.984 4.931 30 40 KJEB CCOC(=O)COc1cc(Br)c(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1OCC 408963943 DVJQGIFSIACEJQ-RGVLZGJSSA-N 519.417 4.990 30 40 KJEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)c(OCC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1OCC 409092596 VPQNZYVRJKPEEX-PIXWUVMMSA-N 657.583 4.932 30 40 KJEB CCn1c(Sc2ccc([N+](=O)[O-])cc2/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nnc1-c1ccco1 409190364 XPJHQLLZELFNFS-WSDLNYQXSA-N 524.475 4.880 30 40 KJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1 409279595 IEVITCFTPCLFOM-UHFFFAOYSA-N 538.354 4.995 30 40 KJEB NC(=O)COc1c(Cl)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1Br 409285828 OREQXARKLQPHDX-UHFFFAOYSA-N 551.784 4.972 30 40 KJEB C#CCOc1c(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409321709 HENJRVJTTCDRIR-UHFFFAOYSA-N 503.740 4.567 30 40 KJEB C=CCOc1ccc(Br)cc1/C=C1/SC(=S)N(NC(=O)c2ccc(OC)cc2)C1=O 409345237 KJWNHDFSYGQJDC-LDADJPATSA-N 505.415 4.569 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1cccc(C(=O)OCCC)c1 409361941 RHSIWGIDOHHTGL-UHFFFAOYSA-N 562.479 4.999 30 40 KJEB COc1cc(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1O[C@H](C)C(=O)O 409400613 ACCINFVIQBSSKN-OAHLLOKOSA-N 522.355 4.569 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1cccc(OCc3cccnc3)c1)C2=O 524729423 SURKYUKYXUPNET-SDFBSAGKSA-N 575.017 4.812 30 40 KJEB biogenic C=CCSc1nnc2c(n1)O[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)Nc1ccc(Br)cc1-2 2113666 RJAKXIGXHJQHRR-SFHVURJKSA-N 516.333 4.719 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cc(OC)c(OC)c(OC)c2)nc1C 3643555 NOWGFCJDPYZNGW-NRFANRHFSA-N 548.573 4.676 30 40 KJEB C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 33389884 DMYFWOKBMQUQTN-GOSISDBHSA-N 501.612 4.848 30 40 KJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(Cl)c(Cl)c1 102888400 PKZZEUSPYXBUEL-AYWGPLOBSA-N 519.425 4.918 30 40 KJEB O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1 103526524 RGLJPLOSORMVDC-KEVKATSASA-N 526.951 4.857 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1F 107621917 KHDFINVWJOPJMM-CQSZACIVSA-N 518.412 4.588 30 40 KJEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc1OC 408740824 IGVXUEDJUBVMPT-OVCLIPMQSA-N 552.244 4.616 30 40 KJEB 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 408769282 MKGJYCLARWNOKZ-VPVLBGOXSA-N 663.974 4.805 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(I)c3OCC#N)c(=O)n2[C@@H]1c1ccccc1Cl 408835444 YTAXZFDMOOIUOE-XQJRBFNUSA-N 698.764 4.721 30 40 KJEB CCOc1cc(/C=C2\SC(=Nc3cc(C)ccc3OC)NC2=O)cc(Br)c1OCC(=O)O 408855964 AEBVWUPSGPCGJS-ZDLGFXPLSA-N 521.389 4.520 30 40 KJEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(Br)c(OC)cc2OC)C1=O 409007334 PKGVJXAYJPLUQK-ODLFYWEKSA-N 532.412 4.636 30 40 KJEB CCOc1cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)c(Br)cc1OCc1ccc(C(=O)O)cc1 409136057 WIVMRFWOERRLHE-QFIPXVFZSA-N 572.408 4.589 30 40 KJEB C#CCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@@H](c1cccc3ccccc13)C(C(=O)OCC)=C(C)N=2 409162076 REQLDMHSEPRGBE-CSJROMOCSA-N 587.495 4.726 30 40 KJEB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)ccc1OCc1ccccc1C#N 409166877 GKVCYUGDBLBEPT-GATIEOLUSA-N 543.557 4.550 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1OC 409315233 UUQNSGWNZGCSKF-HZPDHXFCSA-N 530.419 4.894 30 40 KJEB CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1OC 6196543 YRKUBYPQMQUVRQ-UZTOHYMASA-N 507.583 4.646 30 40 KJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@@H]1c1cccc(Br)c1 9173471 IKXMVSOSXLNNDB-MOBKVPTQSA-N 501.421 4.611 30 40 KJEB Cc1ccc(Sc2ccc(/C=N\Nc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2[N+](=O)[O-])cc1 32125018 UJVVUXKVPPFIDJ-ONUIUJJFSA-N 504.620 4.886 30 40 KJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(N(C)C)cc2)cc1OC 35147194 SDCPSNIFGZCXQC-MHZLTWQESA-N 500.595 4.899 30 40 KJEB COc1cccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1 97969998 WIVFIWYEQNUYKS-SSEXGKCCSA-N 556.659 4.883 30 40 KJEB C/C(=N/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccc2c(c1)Nc1ccccc1S2 97980713 NYTATPVPDYBBDJ-QQXSKIMKSA-N 525.612 4.660 30 40 KJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1OCC 100250870 HUFPYTXLTSLDTA-OXWVMCNISA-N 562.688 4.549 30 40 KJEB COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)c1C 102506746 LRNKEUSNPMOVOF-ZZIWUOEGSA-N 501.583 4.733 30 40 KJEB CC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CC(=O)O)[C@@H]5CCOC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@@]21C 118921760 VWSZLHHWCXFMLO-XDNVDSROSA-N 586.770 4.807 30 40 KJEB C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](Cc5c[nH]c6cc(O)ccc56)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 257173096 CLJHTAZTBIYJPD-GJMGDDLCSA-N 587.717 4.685 30 40 KJEB Cc1cc([N+](=O)[O-])c(-c2ccc(/C=N\N=c3[nH]c4nonc4[nH]c3=Nc3ccc(Br)cc3)o2)cc1Cl 408720927 HBQYHNKPOZFAPA-MRUKODCESA-N 569.763 4.939 30 40 KJEB CC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 408730956 WZNACZCNBKQKRG-KEQCBNTKSA-N 563.035 4.712 30 40 KJEB C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OC)c(OC)c1)C(C(=O)Nc1ccccc1)=C(C)N=2 408809016 GHFHXCSHSZWIBO-LAUBZIAYSA-N 644.547 4.666 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccn(-c5ccc(Cl)cc5)c4)c(=O)n32)cc1 408845455 NDFNVLKXXVZAEM-DBXPASCUSA-N 560.075 4.807 30 40 KJEB C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3cccc4ccccc34)c(OC)c2)C(=O)NC1=S 408902405 INVFFGOXAZVNIY-UDWIEESQSA-N 584.435 4.845 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)c(Br)c3)c(=O)n2[C@H]1c1cccs1 408913482 MQCGPPLSZXVXGS-YVVITCHPSA-N 606.523 4.662 30 40 KJEB Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Cl)c(OCC#N)c(Br)c3)C2=O)cc1Cl 408985926 YUDNKRXHFLCIBG-MLPAPPSSSA-N 509.143 4.633 30 40 KJEB CCOc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc(Br)c1OCc1ccccc1C#N 409099474 SVDZRORDSMZBQH-XLTHYULKSA-N 545.411 4.896 30 40 KJEB COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1O[C@H](C)C(=O)O 409274492 DPOHOXYPLXPRNS-GFCCVEGCSA-N 614.234 4.630 30 40 KJEB Cc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(C)n1NC(=O)c1ccccc1 409294969 PXWNMDMIYHRSFB-UHFFFAOYSA-N 506.404 4.967 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409364782 YTQIGDPATPTCND-QFIPXVFZSA-N 508.604 4.539 30 40 KJEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1O 409404213 OQLAIZZOXXLWGN-UHFFFAOYSA-N 511.319 4.655 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(OC)c1O[C@@H](C)C(=O)OC 1531231665 NNZLJRYVCHXPSV-ZKJHFGPLSA-N 550.837 4.986 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O[C@H](C)C(=O)OCC 1531296646 ODVVVDRPCNTCDE-SUZBBLJPSA-N 610.259 4.995 30 40 KJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1F 19892583 ZRVJCZGDHDUFRS-XHCCPWGMSA-N 509.574 4.784 30 40 KJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 23230798 SGJCYWGAMXDJKH-NDEPHWFRSA-N 528.605 4.788 30 40 KJEB CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](CC(=O)O)[C@H]5CCOC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@@]21C 85902530 VWSZLHHWCXFMLO-DNBKPKDXSA-N 586.770 4.807 30 40 KJEB C=CCN(C(=O)c1ccccc1I)C1(C(=O)Nc2ccccc2)CCN(C(C)C)CC1 100982802 LLQXOAGFOUFGQU-UHFFFAOYSA-N 531.438 4.801 30 40 KJEB COc1ccc([N+](=O)[O-])cc1N=[P@@]1(N2CCOCC2)c2c(C)nn(CCC#N)c2N=C(c2ccccc2F)N1C 102940385 DLGSZAKXWYAGQS-FAIXQHPJSA-N 566.534 4.505 30 40 KJEB C=CCSc1nnc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(SC)cc2)s1 225529011 HIPNPRURGWLMIT-UHFFFAOYSA-N 506.700 4.681 30 40 KJEB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cn(CC#N)c4ccccc34)c(=O)n2[C@H]1c1ccc(OCC)cc1 408916500 XPCMDMJYNKGQLO-CBPRFPNYSA-N 588.689 4.813 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1 408938536 AOXDWPGCVAHWHY-QGQAUETRSA-N 603.459 4.774 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2ccc(Cl)cc2Cl)o1 408941772 CZLXVTLAUFASEB-IGVOJETISA-N 603.459 4.774 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cn(Cc2ccccc2Cl)c2ccccc12 408950551 MHQHDTBPOLDRFX-BQWLSSAGSA-N 632.117 4.864 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2ccc(C(C)(C)C)cc2)c1C 408951214 MWRUDOLTTKEOOD-FIBOSVDASA-N 617.747 4.912 30 40 KJEB CCOC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OCC 409167423 KMKSXFKNUJHEHS-UFFVCSGVSA-N 545.411 4.898 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1coc3ccc(Cl)cc3c1=O)C2=O 524731099 KFTYZVHQBIFFOH-ZAJJBHLZSA-N 570.381 4.598 30 40 KJEB biogenic COc1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3coc5ccc(OC)cc5c3=O)CC(=O)O4)C2=O)c(OC)c1 1081803623 UCCOKWQYTRMQNS-AYWKJTEJSA-N 526.497 4.876 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n(CC(=O)OC)c2ccccc12 1531309865 JVAIHSYZMPTGBK-QJXMJWHHSA-N 509.404 4.991 30 40 KJEB COc1cc(/C=N/n2c(-c3ccc(O)c(C(N)=O)c3)cs/c2=N\C2CC2)ccc1OCc1ccccc1 13095891 VOLLFKCOUININK-UKGQMINFSA-N 514.607 4.554 30 40 KJEB C=CCOC(=O)C1=C(NCCc2ccccc2)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(Cl)cc1 22172718 DXMXJJFFACEERK-JDBUMTGOSA-N 510.030 4.739 30 40 KJEB Cc1ccc(S(=O)(=O)C(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])=N/Nc2ccc(Cl)cc2)cc1 25500940 COOGTFJWHNGOQG-NINGPYJVSA-N 516.923 4.762 30 40 KJEB CC1(C)C[C@@](CCNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)(c2ccccc2)CCO1 79221090 YOWPTSSNYPDMHV-DHDIQJJWSA-N 675.863 4.922 30 40 KJEB biogenic COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 97954009 ZRYIZLHBLRJJMD-XMMPIXPASA-N 530.558 4.868 30 40 KJEB C=CCOc1c(I)cc(/C=C2\NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OC 97959819 WXRRTGRPAKMFSE-YVLHZVERSA-N 569.193 4.720 30 40 KJEB COc1ccc([C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)N3c4ccc(F)cc4C=C[C@@H]3[C@@]2(C#N)C(N)=O)cc1OC 98009063 NXZUBBVKIGIYCG-NANFOGFDSA-N 531.971 4.742 30 40 KJEB O=C(C[C@H]1S/C(=N/S(=O)(=O)c2ccc(Cl)cc2)N(c2ccccc2)C1=O)Nc1ccccc1 100975145 AGYRXUOOTKARKZ-UAPGPWSHSA-N 500.001 4.562 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@H]2c2ccccc2)nc1C 101278480 VPSPXMSRGAIMSP-JBCNATCCSA-N 504.564 4.738 30 40 KJEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OCC 101310415 MSUXBMVENDRSBK-NXLSWJSLSA-N 592.626 4.599 30 40 KJEB CC(C)CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)c1 102076640 YZYIOOQJUIFDQU-OXKHXNLSSA-N 548.680 4.579 30 40 KJEB COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccc(Br)cc2)N2C=CC(C(=O)c4ccccc4)=C[C@H]32)cc1 102426568 UNWJUYYXCJWMEJ-CWTOASCOSA-N 583.438 4.836 30 40 KJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1cccc(Br)c1 104192391 ABLINDFOFIEBSR-MOBKVPTQSA-N 502.405 4.860 30 40 KJEB O=[N+]([O-])c1ccc(Cl)c(-c2ccc(/C=N\N=c3[nH]c4nonc4[nH]c3=Nc3ccc(Br)cc3)o2)c1 408721403 QNEYZXQEGNYQQN-VROXFSQNSA-N 555.736 4.630 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Cl)cc(Cl)c1OCc1ccccc1C#N 408940432 CBNBLRXESJTYCY-PBBAZZSJSA-N 668.534 4.965 30 40 KJEB CC1(C)CC(=O)C2=C(C1)N(CC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCC(=O)O)c(Cl)c1 409066349 OHAZDFXHKCGIKM-UHFFFAOYSA-N 515.990 4.574 30 40 KJEB COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)ccc1O[C@@H](C)C(=O)O 409293427 YISXYJGSJKDKHQ-INIZCTEOSA-N 513.506 4.561 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(C(=O)OC)cc2)c1C 409297884 XXYJDXPWSLXREW-UHFFFAOYSA-N 507.388 4.798 30 40 KJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Br)ccc3OCC(=O)N3CCOCC3)cc12 409300294 VWGGYPBBRPIJBX-UHFFFAOYSA-N 617.456 4.701 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409342692 HDQVKRNUHMCPFA-MRXNPFEDSA-N 500.024 4.738 30 40 KJEB 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)C 409408104 PETUPZNSWURCPE-LWWSYDQCSA-N 526.225 4.539 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OCC)c(OC)c([N+](=O)[O-])c1 1531275441 NNVBHVXXACFPOY-ZMOGYAJESA-N 503.353 4.699 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc(OC)c1O[C@@H](C)C(=O)O 1531337263 PXUVOGIYVQXEHM-JBBSTVMTSA-N 567.234 4.617 30 40 KJEB COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)ccc1O 648908 FGSASVTWXCQRNZ-WINIVTDRSA-N 507.583 4.731 30 40 KJEB C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CCC3)nc2scc(-c3ccco3)c2c1=O 2106477 XRLPSYNAOUANBE-UHFFFAOYSA-N 527.649 4.972 30 40 KJEB COc1ccc(CCC(=O)N[C@@]2(C(F)(F)F)C(=O)N(CCc3ccc(OC)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 2593651 FGFCEIMGWUCVQG-GDLZYMKVSA-N 558.597 4.782 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@@H]1c1sccc1C 8416365 AITRTEHROQZDSF-KUWBRRTOSA-N 509.624 4.779 30 40 KJEB COc1ccccc1[C@H]1/C(=C(\O)c2ccc(OCc3ccccc3)cc2)C(=O)C(=O)N1CCCN(C)C 9358661 AQHHHKHEKZJSTN-ONQGDUAMSA-N 500.595 4.648 30 40 KJEB COc1ccc2[nH]cc(CCN/C(=N\C(=S)Nc3ccccc3OC)Nc3nc(C)cc(C)n3)c2c1 14729820 ZQCURXARRLZHIC-UHFFFAOYSA-N 503.632 4.589 30 40 KJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3cccc([N+](=O)[O-])c3)c2c1 35164192 UZWKNOJYLZOJNX-HSZRJFAPSA-N 503.536 4.967 30 40 KJEB COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)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 70672043 ZIMARCRHCBMDKZ-KPSVHEFUSA-N 610.704 4.725 30 40 KJEB CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@H](CC(=O)O)[C@H]2CCOC(C)(C)C2)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 79216814 IMGXNHDLBBMAQV-ITDUTRCMSA-N 671.828 4.877 30 40 KJEB biogenic CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cc(Br)c(O)c(OC)c1 97967116 NCUAZWGHHQXGPV-VOIUYBSRSA-N 573.484 4.797 30 40 KJEB C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(C(=O)OCC)ccc21 100874120 QNSZMFPEJCUQLJ-FLWNBWAVSA-N 561.685 4.948 30 40 KJEB COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)c1C 102506738 LRNKEUSNPMOVOF-UVDRRRQGSA-N 501.583 4.733 30 40 KJEB Cc1nn(-c2ccccc2Cl)c(Cl)c1/C=N/Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-] 102985524 RXSMFHVLZJAPFT-ZMOGYAJESA-N 523.402 4.626 30 40 KJEB O=[N+]([O-])c1ccc(N/N=C2\C=C/C(=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H]3[C@@H]4C=C[C@H](C4)[C@H]23)c([N+](=O)[O-])c1 104202757 MPDSYBYKKODVKG-CIZOFTSUSA-N 534.445 4.564 30 40 KJEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc(N(CC)S(=O)(=O)c2ccc(SC)cc2)cc1 408704185 YIFPXSBWFWSGCB-UHFFFAOYSA-N 509.653 4.792 30 40 KJEB C#CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc1OC 408827256 CORZGWMNQFAGDN-QPEQYQDCSA-N 604.706 4.650 30 40 KJEB CC/N=C1\S/C(=C\c2cc(I)c(OCC)c(I)c2)C(=O)N1CC 408852795 NNYIJBCJUJZYNV-WHMPXDRYSA-N 556.207 4.607 30 40 KJEB CC/N=C1/S/C(=C/c2cc(I)c(OCC(=O)Nc3ccccc3)c(OC)c2)C(=O)N1CC 408931776 QDJVVXOXZHGHAR-IIEVRXRISA-N 565.433 4.629 30 40 KJEB C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)cc1OC 408958314 VNGJEILYUUCQOO-VVNKCDPRSA-N 737.410 4.583 30 40 KJEB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCc3ccc(C#N)cc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 409099396 RZUNAWFWLNZJAR-DXUGRCAZSA-N 622.747 4.571 30 40 KJEB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)ccc1OCc1ccccc1C#N 409274575 PSSGMPQEFXLAEF-MFKUBSTISA-N 519.623 4.831 30 40 KJEB COC(=O)COc1c(I)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409299838 VSYFQEGNHCRLSV-UHFFFAOYSA-N 628.261 4.504 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)OC(C)C 409304459 QXKPKUZKXVDSPL-MRXNPFEDSA-N 500.393 4.885 30 40 KJEB COC(=O)[C@@H](C)Oc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 1531385327 GMSUQYGJTRBELT-PJAVDKHJSA-N 551.353 4.557 30 40 KJEB COc1ccc(CN2C(=O)[C@@H](CC(=O)Nc3cccc(C(=O)O)c3)S/C2=N\c2ccc(OC)cc2)cc1 9850639 RDMYDEJUAWJVKH-JIDDHEAESA-N 519.579 4.563 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(F)cc2)nc1C 13548716 UEORJAZDWIKNFS-FQEVSTJZSA-N 510.543 4.867 30 40 KJEB COc1ccc2c(c1OC)C(=O)O[C@H]2C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(C)cc1 26570553 OORYINMSCUEYAF-CSYCHJTNSA-N 506.471 4.947 30 40 KJEB COc1ccc(/C=N/OCc2nc3c4c(ncn3n2)Oc2cc(O)ccc2[C@H]4c2ccc(OC)c(OC)c2)cc1OC 97962071 ZKCGNGYFUOWUFF-XEXDPSGUSA-N 569.574 4.701 30 40 KJEB CCOC(=O)c1ccc(/N=C2/S[C@H](CC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])C(=O)N2Cc2ccc(OC)cc2)cc1 97981952 DMUYNAWMZCFCIQ-CHJUCYJUSA-N 592.630 4.949 30 40 KJEB CC(=O)Nc1ccc(S(=O)(=O)N[C@]2(C(F)(F)F)C(=O)N(c3ccc(Cl)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 98042995 LUHFQNRCSWMPIO-DEOSSOPVSA-N 569.989 4.568 30 40 KJEB C=CCN1C(=O)/C(=c2/s/c(=C(\C=C3\Sc4cc(OC)ccc4N3CC)c3ccccc3)c(=O)n2CC)SC1=S 100497572 OBLUOAPTDPNCLM-CZBRXPSQSA-N 593.821 4.765 30 40 KJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1Cl 102864778 QZKJNCRWGOZCSM-SBXHHDGASA-N 508.958 4.773 30 40 KJEB COC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@H]1c1cccs1 103011313 ZHIKKBHJHWLPKW-BPUDTRNYSA-N 532.593 4.634 30 40 KJEB N#CCc1ccc(NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Br)cc2)cc1 226069977 MGPKQICLGQVPKM-UHFFFAOYSA-N 532.847 4.998 30 40 KJEB C=CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1OC 408756332 QDJPGQZVZYDHIB-OQLLNIDSSA-N 550.203 4.760 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCc2ccccc2F)c(OC)c1 408938456 AITFWJJHUIQLMU-MZMJXSTFSA-N 657.095 4.587 30 40 KJEB COCCN1C(=O)/C(=C/c2cc(Br)c(I)o2)SC1=Nc1ccccc1 408949612 BNZGABMSTCXTJU-IUUVDYQKSA-N 533.185 4.897 30 40 KJEB COc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc(I)c1OCc1ccccc1C#N 409017458 WUAHPEABQFOIIG-SSDVNMTOSA-N 583.357 4.982 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OC)c3)C2=O)cc1OCC 409163332 PUFCHCQEONODET-JAIQZWGSSA-N 607.866 4.975 30 40 KJEB COc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc(Cl)c1OCC(N)=O 409226607 VCVGHWADGUCPDY-UHFFFAOYSA-N 501.023 4.528 30 40 KJEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(=O)OC(C)C 409276842 XAKUTQIMOZRIBM-UHFFFAOYSA-N 550.837 4.986 30 40 KJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)O)c(I)c1 409280482 JIDPUGAHSWSOFZ-LBPRGKRZSA-N 584.208 4.621 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)OC)c(OC)c1 409320719 DVSLJLVBCKIKME-ZDUSSCGKSA-N 536.810 4.769 30 40 KJEB CCOc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OC(C)=O 1531149827 VZTNQWHFINEEKT-ROTLSHHCSA-N 531.363 4.571 30 40 KJEB CCOc1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(=O)N1CCOCC1 1531332032 BMVKGLUXMUZXKZ-ZTCTXGLISA-N 697.368 4.796 30 40 KJEB COc1ccc(N2C(=O)/C(=N\Nc3ccc(Br)cc3)C(=O)N(c3ccc(C)cc3)C2=S)cc1 1619494 PVZSVOHAJWGTMM-MEFGMAGPSA-N 523.412 4.899 30 40 KJEB O=c1c(/C=N/CCCN2CCOCC2)c(CSc2ccc(Cl)cc2)[nH]n1-c1nc2ccccc2s1 2282760 WMAWKSTVIDEBCL-JVWAILMASA-N 528.103 4.862 30 40 KJEB CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12C(=O)N1c3c(cc(F)cc32)[C@H](C)CC12CCCC2 14162308 AHRQURGEYIANLS-MHTXLSKPSA-N 508.590 4.637 30 40 KJEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)cc1OCC 20519233 ZNKDUIAOVDXNEO-UZTOHYMASA-N 522.642 4.728 30 40 KJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(CC)CC)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1Cl 102512781 UPNKOZCSENFQRJ-IUKMQXEJSA-N 561.075 4.918 30 40 KJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(O)cc3)sc2c1 102664070 IZCCMLPLOAGQCG-WGQAXHKASA-N 514.559 4.960 30 40 KJEB CCc1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3ccc(OC(F)F)c(OC)c3)c(=O)n2-c2cccc(C)c2)cc1 102964019 WAZGJIVJZZAYPG-JSTWGCDDSA-N 561.610 4.522 30 40 KJEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc(OCC)c1O 107685503 RIAQXBWEIXKHQU-XSZPGNIMSA-N 553.080 4.673 30 40 KJEB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)Cc2ccccc2)cc1Cl 226051270 IPUAVKSEEIIPHK-UHFFFAOYSA-N 510.015 4.733 30 40 KJEB C=C[C@]1(C)C[C@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@@H](C)[C@H]1O 242548451 LLYYNOVSVPBRGV-PFCJBGAKSA-N 564.833 4.504 30 40 KJEB biogenic O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3[C@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1 253487693 OFAQWAKBQTWRLJ-XDZVQPMWSA-N 571.402 4.966 30 40 KJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCc5cccc(C(=O)O)c5)cc4)c(=O)n32)cc1 408854072 WZCVCWVJKMXRDG-WWWKDLBZSA-N 610.688 4.640 30 40 KJEB CCOC(=O)COc1ccc(/C=C2/SC(=Nc3ccc(OCC)cc3)NC2=O)cc1Br 408953123 OKHSWQXKFBAIMM-XDHOZWIPSA-N 505.390 4.681 30 40 KJEB CCOc1cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccc(I)cc1 408959125 YJPJGFNKFNEBSE-XQFWEPFESA-N 744.583 4.789 30 40 KJEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(Br)ccc2OCc2cccc([N+](=O)[O-])c2)C1=O 409090866 QWMHHASRTDQKHK-UNOMPAQXSA-N 561.410 4.894 30 40 KJEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 409208293 BXTHSRBLEGEEGY-MFKUBSTISA-N 574.565 4.972 30 40 KJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OCC(=O)O)c(Cl)c3)cc12 409289519 GWJFWUVTISGHIK-UHFFFAOYSA-N 503.898 4.817 30 40 KJEB COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)N1CCOCC1 409295293 DPIUPSAZOUGISV-UHFFFAOYSA-N 603.031 4.600 30 40 KJEB CCNC(=S)N/N=C/c1cc(OC)c(OCc2ccc(Br)cc2)cc1Br 409371605 FGTIYVITOOATIX-LSHDLFTRSA-N 501.244 4.617 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(O[C@H](C)C(=O)O)c([N+](=O)[O-])c1 1531259254 ZOZNETDWALNJFN-BTQGWNRHSA-N 596.232 4.906 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)ccc1OCC(=O)OC 1531291983 CJQVITVQCJFNKH-OBPDLJBASA-N 551.235 4.869 30 40 KJEB CCOc1cc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1O 1456573 JXWJBPDULVOJNO-LJKQEARRSA-N 509.624 4.936 30 40 KJEB CCN(CC)C(=O)[C@H]1CCCCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(Cl)cc1Cl 6511109 WJXSADFACWQMMR-YNYZQSIGSA-N 556.472 4.759 30 40 KJEB Cc1nc(-c2ccccc2)sc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)cc1 16807363 HHGQLINCPARIJI-QFIPXVFZSA-N 524.042 4.682 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@H]1c1sccc1C 17166906 GFGCRTCHBOHLIZ-KWOQKUFVSA-N 509.624 4.779 30 40 KJEB O=C1N/C(=N\N=C\c2ccc(Cl)c([N+](=O)[O-])c2)S/C1=C/c1cc(Br)c(O)c(Br)c1O 100046682 VUOOWTCSHRQZRN-LFFBBLNUSA-N 576.610 4.778 30 40 KJEB Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)Cc2ccccc2Cl)S[C@@H]2CS(=O)(=O)C[C@H]21 101313177 FHLZJJGFGODERT-KQELZWPXSA-N 527.893 4.563 30 40 KJEB CC(=O)[C@H]1CC[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@]12C 118918162 KGCTXKCLVFUXGT-PVOREQMYSA-N 630.786 4.937 30 40 KJEB CCOc1cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc(Cl)c1OCc1ccccc1C#N 408566148 NESYHJLYJLYGSN-IYKJZBSOSA-N 532.984 4.711 30 40 KJEB C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OCC 408820144 VNWFDGGBVYFCPP-RBRLEXCSSA-N 584.097 4.938 30 40 KJEB Cc1c(/N=C2\S/C(=C\c3cc(Br)c(O)c(I)c3)C(=O)N2C)cccc1C(=O)O 408932112 UEQHOZGWSFWCNX-FYTCVGLNSA-N 573.206 5.000 30 40 KJEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc24)C(C(=O)N(CC)CC)=C(C)N=3)cc([N+](=O)[O-])cc1OC 409104589 JWRRSFBERIPKSF-OINPTKSXSA-N 642.734 4.747 30 40 KJEB CCOC(=O)COc1c(Cl)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1Br 409283089 QXVYMUODYVZKQE-UHFFFAOYSA-N 571.653 4.961 30 40 KJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCc1cccc(F)c1 409404360 KQSILQBQZSZKSE-KLDKWKSESA-N 513.363 4.707 30 40 KJEB COC(=O)C[C@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1coc2ccc(OC)cc2c1=O 524732003 SOXFHLHRIOBHHQ-YINQUODUSA-N 598.988 4.554 30 40 KJEB biogenic CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OC(C)C)c(I)c1 1531275634 WYNFTEDPXUVSFJ-RPPGKUMJSA-N 612.262 4.929 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1nc(O)nc(O)c1[C@H]3c1ccc(-c3ccccc3C(=O)O)o1)C2=O 1547138902 HUMNZRWEVYXLTF-XOIAFBHNSA-N 646.008 4.951 30 40 KJEB CCOC(=O)[C@@H](Cc1ccc(/N=C/c2ccc(Br)cc2)cc1)N1C(=O)c2ccccc2C1=O 825182 OBEOOMAKMSDRFJ-GRIZMQLISA-N 505.368 4.970 30 40 KJEB COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccccc1Br 8872331 OZADPOAACCASKY-UXHLAJHPSA-N 604.465 4.888 30 40 KJEB Cc1csc([C@H](C#N)C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2Cc2ccco2)n1 23989332 CUDZNVGBHCITPD-GOSISDBHSA-N 500.005 4.885 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 33390488 XBEXABJIOMIBTK-INIZCTEOSA-N 500.024 4.656 30 40 KJEB N#Cc1c(N)nc(SCC(=O)Nc2ncc(Br)cc2Br)c(C#N)c1-c1ccccc1 53277283 BIHKBWFVLRRTIO-UHFFFAOYSA-N 544.232 4.725 30 40 KJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2cc(Br)c(O)c(OC)c2)nc1C 97969926 HPOWXMWTRKMPIB-HXUWFJFHSA-N 631.457 4.659 30 40 KJEB COC(=O)c1ccc(/C=c2\s/c(=C(C#N)\C(O)=N\c3cccc(S(=O)(=O)N4CCCCC4)c3)n(-c3ccc(Cl)c(Cl)c3)c2=O)cc1 97981892 RBRIDOJRRFETPT-CYYLNVKKSA-N 697.622 4.958 30 40 KJEB COc1ccc(-c2csc(N3N=C(c4ccc([N+](=O)[O-])cc4)/C(=N\Nc4ccc(O)cc4)C3=O)n2)cc1 100005913 JLFVPFYCRQDFJG-WEMUOSSPSA-N 514.523 4.652 30 40 KJEB COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc(I)c1O 102046474 UROZMYLWAZBXEO-LJQANCHMSA-N 557.388 4.685 30 40 KJEB N#CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccncc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12 253488188 ZAZCTYJSEIKFAA-GGVMLGSCSA-N 552.590 4.966 30 40 KJEB C=CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cccc1OC 408816710 UHXBLSQPGJCBNW-LMKKRCETSA-N 570.642 4.648 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(OCc2ccc3c(c2)OCO3)c(OCC)c1 408946235 IGXIYEFJUWOFFF-KOPRMHSSSA-N 788.592 4.518 30 40 KJEB C#CCOc1c(Br)cc(/C=C2\SC(=S)N(NC(=O)c3ccc(C)cc3Cl)C2=O)cc1OC 409149676 MYFVXPPJZHBQCZ-WQRHYEAKSA-N 551.871 4.978 30 40 KJEB C#CCOc1c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)c(Cl)c3)C2=O)cc(Br)cc1OC 409275497 VGVKQUZLQOGECB-DJKKODMXSA-N 565.829 4.807 30 40 KJEB CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)OC 409278540 FYWYZIHPQIUJCA-UHFFFAOYSA-N 572.530 4.559 30 40 KJEB COC(=O)[C@H](C)Oc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409296785 JCQGKDVLDCMHLU-INIZCTEOSA-N 512.478 4.540 30 40 KJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)c(OCc2ccc(F)cc2)c(Br)c1 409408456 XUSWDIRNJCHIHD-HZVDNRATSA-N 503.755 4.962 30 40 KJEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1Oc1ccc([N+](=O)[O-])cn1 1531384592 ISHVRPBAJNAACZ-WKULSOCRSA-N 538.476 4.958 30 40 KJEB COc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1O 649658 MVNSCLVEJWRJIG-MMTVBGGISA-N 521.610 4.979 30 40 KJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(-c5cc(C(=O)O)ccc5Cl)o4)c(=O)n32)cc1 8445295 VSXNFFPEMXLPLH-BIWBSIMWSA-N 605.068 4.975 30 40 KJEB COc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)O/N=C(\C)c3ccc(F)cc3)n2)cc1OC 101195629 HCRAPRXDQDSZFC-VWJSQJICSA-N 569.533 4.840 30 40 KJEB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl 101303933 YWXUNNKGXPQLLF-YPNRWXPASA-N 584.547 4.731 30 40 KJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(OC)c(OC)c1 102509913 DEEFNOHNHGYVRA-ONQGDUAMSA-N 517.578 4.659 30 40 KJEB CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(Br)c(OCC#N)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 163627464 LPTPZLNYYADTQQ-XGHXRCDJSA-N 671.835 4.567 30 40 KJEB COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OCc5ccc(C#N)cc5)cc4)c(=O)n32)cc1 408926878 NSMMQQRJSHKHLG-SJXDCSIJSA-N 579.678 4.646 30 40 KJEB COc1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc(I)c1OC 409046325 KBWAAAOLCLLRSX-CFADGJLPSA-N 564.379 4.535 30 40 KJEB Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(OCc4ccccc4C#N)c(I)c3)C2=O)c1 409093811 AIGPPPMZWWPXSU-YDZHTSKRSA-N 592.393 4.582 30 40 KJEB COCCCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccccc3C#N)cc2Br)C1=O 409246465 BQVOZELYYHQAHH-SRZZPIQSSA-N 517.401 4.981 30 40 KJEB COC(=O)COc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Br)cc1OC 409283092 IKPWDYNKDOWVEM-UHFFFAOYSA-N 581.261 4.662 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC(=O)OCC 409311329 FKKPODRYDYGSJN-UHFFFAOYSA-N 551.235 4.698 30 40 KJEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Br)c1OCC(=O)Nc1cccc(F)c1 409408039 ORKKPCJRSPWKGW-USEHDAJUSA-N 621.257 4.518 30 40 KJEB COc1cc([C@@H](CC(=O)NCCCC(=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 1547138937 WNFHKWHKKPPMAH-RQLCDTMHSA-N 790.266 4.684 30 40 KJEB COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1 1431235 DGLIFEVXUAOZRS-PUAOIOHZSA-N 522.554 4.631 30 40 KJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(CC)CC)[C@H]2c2ccc(C(=O)OC)cc2)cc1Cl 20132955 BELKKEOSLXGDKV-DEOSSOPVSA-N 529.033 4.836 30 40 KJEB COc1cc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)ccc1O 35147288 MKXXPWFRNJXWDW-FJVHPZGUSA-N 515.562 4.639 30 40 KJEB CCCCCCCOc1ccc(C(=O)N(Cc2ccc(OC)c(OC)c2)[C@@H]2CCS(=O)(=O)C2)cc1 97952955 IAFDVLFDGSUWQH-HSZRJFAPSA-N 503.661 4.883 30 40 KJEB COc1cc2c(cc1OC)/C(=N/N=C(C)/C(C)=N\N=C1\NC(C)(C)Cc3cc(OC)c(OC)cc31)NC(C)(C)C2 100104901 QPKVSXCSLAWBBR-ZAYSQSOWSA-N 548.688 4.515 30 40 KJEB CCOC(=O)c1ccc(/N=C2/S[C@H](C(=O)Nc3ccc(C(=O)OC)cc3)CC(=O)N2Cc2ccccc2)cc1 100143509 VDWHHOKAOFZQCX-HZAQLKOCSA-N 545.617 4.810 30 40 KJEB Cc1cccc(Oc2ccc(Cl)cc2N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 101308326 JCXIFFMXKVBHGE-KHXHMOIDSA-N 566.101 4.567 30 40 KJEB CC(=O)[C@H]1CC[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@]12C 118921695 XILLHXCTVDJURI-MTAFVDMKSA-N 595.693 4.738 30 40 KJEB C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(Cl)cc1)C(C(=O)Nc1ccccc1)=C(C)N=2 408924424 ISBIFAMWQSXYSD-WHNPURCTSA-N 540.044 4.539 30 40 KJEB C#CCOc1ccc(/C=C2/SC(=Nc3ccc(OCC)cc3)NC2=O)cc1I 408951081 HUTYZLFERVLFFS-CPNJWEJPSA-N 504.349 4.594 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(OC)c(OCc2ccccc2)cc1Br 408957014 RZTZPGQCWRHQDO-CBXWFWILSA-N 683.556 4.557 30 40 KJEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(I)c1OCc1ccccc1F 409071176 ILJUSIVYSGIMKK-BHGWPJFGSA-N 522.274 4.767 30 40 KJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OCc1ccccc1C#N 409286417 YPJJBGJDZNLPAF-UHFFFAOYSA-N 503.356 4.809 30 40 KJEB C=CCOc1c(OCC)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(Br)c1Br 409400133 PEPRSGNKMXKSID-PTNGSMBKSA-N 522.193 4.637 30 40 KJEB N#Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 12661165 VLPCNBIBJJFXSX-UHFFFAOYSA-N 517.592 4.837 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(OCC)c(OCC)c2)nc1C 101277467 MESLXVQZIJTEGA-IUKMQXEJSA-N 606.653 4.989 30 40 KJEB Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 101311816 GSJWNVWMIPDKJN-WYODYAEOSA-N 536.519 4.877 30 40 KJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(O)cc3)cc2)c1 102722035 QKKLVTJOSMRGCW-TXTDGAROSA-N 523.589 4.988 30 40 KJEB CCOc1cc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCN(CC)CC)ccc1O 102883312 KJOLRSKMIWPPDA-ONQGDUAMSA-N 524.658 4.898 30 40 KJEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc24)C(C(=O)OCC)=C(C(F)(F)F)N=3)cc1 103841386 JRSQQRYZUXTYDB-LMTOTAIGSA-N 592.595 4.515 30 40 KJEB COc1cc(/C=N\N2C(=O)CSC2=S)cc(I)c1OCc1ccc(Cl)cc1 207187202 NCOCQWDHXDQOJQ-WNFQYIGGSA-N 532.812 4.726 30 40 KJEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc(Br)c1OCc1ccccc1Cl 408724280 JMBDLRCVVFODCZ-CXVMZAQKSA-N 515.791 4.831 30 40 KJEB CCOc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OC(=O)c1ccccc1I 408728204 WOTHVHHBAZTGMY-RDRPBHBLSA-N 627.487 4.741 30 40 KJEB C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c1 408756890 UQFWOUUGHNGNDC-OQTDNQPYSA-N 522.626 4.500 30 40 KJEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1OC 408760784 FXQIUVIVNBYKJG-OQLLNIDSSA-N 505.752 4.651 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OCc3ccc(C#N)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC 408928241 YEGLTOSNQJUZHB-FZEVDNDPSA-N 630.122 4.920 30 40 KJEB CCOC(=O)C1=C(Nc2ccc(OCC)cc2)S/C(=C\c2cn(CC(=O)NCCCOC)c3ccccc23)C1=O 409132447 ONBKLSPWTDQWJC-UQQQWYQISA-N 563.676 4.736 30 40 KJEB COc1cc(C=Nn2c(-c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)ccc1OC(=O)c1ccc2c(c1)OCO2 409141263 HLHLDHZCRORELV-UHFFFAOYSA-N 564.510 4.810 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cc([N+](=O)[O-])ccc2OC)c1C 409286617 QMNGOQYPJODSOT-UHFFFAOYSA-N 524.375 4.928 30 40 KJEB CCOC(=O)COc1c(Cl)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409286730 ZMBIGNAAMBFFEP-UHFFFAOYSA-N 550.837 4.943 30 40 KJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)Nc2ccc(C)cc2)cc1 409291387 BCXYHIMZPIZTRC-UHFFFAOYSA-N 519.399 4.930 30 40 KJEB C[C@@H](Oc1ccc(Br)cc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O)C(=O)O 409295304 OAQBJVHMIDNILF-GFCCVEGCSA-N 551.235 4.953 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@H](C)C(=O)OCC)c(OC)c1 409308994 ZWWQVDKSPBAQTJ-CQSZACIVSA-N 550.837 4.986 30 40 KJEB CCOC(=O)[C@@H](C)Oc1c(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1OC 409315238 UUQNSGWNZGCSKF-JKSUJKDBSA-N 530.419 4.894 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)OC)c(OC)c1 409325538 ZTKZMBYBRRAENA-LSDHHAIUSA-N 516.392 4.504 30 40 KJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1O[C@H](C)C(=O)OC 1531269939 RAOWNFJGNRCOHJ-QYYVIKQZSA-N 529.435 4.561 30 40 KJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccccc1C 8416086 FBAYFMKRSRXVGN-RCXJIHSJSA-N 503.595 4.718 30 40 KJEB C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4Cl)o3)c(=O)n2[C@H]1c1ccccc1 8834795 RKCIYZKPPOOHSL-ZMIGGIFCSA-N 517.006 4.878 30 40 KJEB Cc1[nH]n(-c2ccccc2)c(=O)c1/N=C1/C(=O)N(CN2CCC(Cc3ccccc3)CC2)c2ccccc21 16249040 FOBJYPNUXHRHMA-UUDCSCGESA-N 505.622 4.854 30 40 KJEB C=CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCc1nc2cc(OC)c(OC)cc2c(=O)[nH]1 23968518 HUSMGHCDFAMSID-UHFFFAOYSA-N 521.643 4.887 30 40 KJEB CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC 97969414 UOIZYWRRBFVHFY-YKGWIAGDSA-N 578.706 4.888 30 40 KJEB CCOC(=O)Cc1ccc(/N=C/c2ccc(Sc3nc4ccccc4c(=O)n3C)c([N+](=O)[O-])c2)cc1 100218511 SDNSBLFANICDDY-JVWAILMASA-N 502.552 4.849 30 40 KJEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)ccc1O 102525965 YDGIBFIRDKZEGB-AHPONGEQSA-N 586.685 4.822 30 40 KJEB COc1ccc(CCN2C(=O)[C@](NC(=O)c3cc(OC)c(OC)c(OC)c3)(C(F)(F)F)C(C(=O)c3ccccc3)=C2C)cc1 102537228 HSEIMWYKQVKJSJ-HKBQPEDESA-N 612.601 4.994 30 40 KJEB C=CCOC(=O)C1=C(NCCc2ccccc2)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@@H]1c1ccc(Cl)cc1 104608799 DXMXJJFFACEERK-AZIXZEHSSA-N 510.030 4.739 30 40 KJEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1sc2c(c1C(=O)OCC)CCCC2 105267169 MFXMWUDDENXELB-UHFFFAOYSA-N 542.683 4.900 30 40 KJEB N#CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2cccnc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=CN12 253488135 XUPCNGKJFFMIDV-YRAGKPRHSA-N 552.590 4.966 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nnc1-c1cc(Br)ccc1O 408544178 SNIXANWGJSTNFB-UHFFFAOYSA-N 524.784 4.892 30 40 KJEB CCOc1cc([C@@H]2[C@H](C)N[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc(Cl)c1OCc1ccccc1C#N 408564931 GMOMVWBLEQOYNG-ARERYJDNSA-N 532.984 4.758 30 40 KJEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)ccc1OCc1ccccc1F 408942057 DJEHSRSLQMVDNW-RMTYXQARSA-N 671.520 4.688 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc(Br)cc2)cc1 408952984 OKTOVYGNVCMJIC-OCXLSZSESA-N 653.530 4.549 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(OCc2ccccc2F)c(OC)c1 408959073 YFBHWSYHAZDFIN-MZMJXSTFSA-N 748.546 4.538 30 40 KJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC#N 409277857 CZANHWFDNAGYQC-UHFFFAOYSA-N 563.206 4.912 30 40 KJEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1[C@@H](C)NC(=O)c1ccccc1C 409364776 LPKDQNPBMITIRG-OAHLLOKOSA-N 532.439 4.896 30 40 KJEB O=C(COc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br)Nc1ccc(F)cc1 409401077 ADTOAUYODVKULN-MFRYECHYSA-N 591.231 4.509 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC(C)=O)c(I)c1 1531351006 IVJPEAQRTBNLIB-FOKLQQMPSA-N 554.182 4.524 30 40 KJEB CCc1ccc(S(=O)(=O)/N=C2/S[C@@H](CC(=O)Nc3ccc(OC)cc3)C(=O)N2C2CCCCC2)cc1 33792330 XDJBTKAHBCQYGP-GYRUEZOASA-N 529.684 4.608 30 40 KJEB C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2cc(OC)ccc2OC)nc1C 101276733 BCYJCUDHCKNHHG-ZHHPLPSFSA-N 564.616 4.755 30 40 KJEB Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cnn1-c1ccccc1 102496431 ZYUCYDPCRSRNMG-CJJGVWJISA-N 500.643 4.852 30 40 KJEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(O)c(OC)c2)c1 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Cc1ccc(N=C2NC(=O)/C(=C\c3cc(I)c(O)c(I)c3)S2)cc1 408965625 WNAAJVQMCLKZRB-RIYZIHGNSA-N 562.170 4.801 30 40 KJEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4sc(C)c(C)c4C#N)c3C)c(=O)n2[C@H]1c1cccc(OC)c1 409055587 CMJJTHFGYNZMBF-XGLZOBASSA-N 586.739 4.764 30 40 KJEB CCOC(=O)COc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409296835 JJRVCDSOHSDLIY-UHFFFAOYSA-N 565.808 4.842 30 40 KJEB C#CCOc1c(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc(Br)cc1OC 409309329 FOBLLBWSDHIKFF-UHFFFAOYSA-N 533.220 4.777 30 40 KJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC(=O)N1CCOCC1 409313747 IVDSULROHASXMV-MRXNPFEDSA-N 606.315 4.555 30 40 KJEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409343690 HVCHXCGZFJGTFB-HNNXBMFYSA-N 514.995 4.556 30 40 KJEB C=CCOc1c(I)cc([C@H]2C(C(=O)OCC)=C(C)N=C3SC=CN32)cc1OC 409377171 GNNGANHXSYQOBF-KRWDZBQOSA-N 512.369 4.632 30 40 KJEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1O[C@H](C)C(=O)OC 409404222 OSDNFHDVXRWWQV-QGZVFWFLSA-N 597.409 4.889 30 40 KJEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1cc(Br)ccc1O 409412591 YCOXBOLJUJFLPU-UHFFFAOYSA-N 518.462 4.976 30 40 KJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2ccc(SC)cc2)C(=O)C[C@H]1C 1547139010 YMAQJQUXCRJPJW-DMYXBQNASA-N 715.246 4.994 30 40 KJEB biogenic C=CCn1c(S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)nc2scc(-c3ccccc3)c2c1=O 2616796 SQHZDLDRIMPJDR-MRXNPFEDSA-N 505.621 4.837 30 40 KJEB aggregator C[C@H](NC(=O)/C(C#N)=c1\s/c(=C/c2ccc(-c3ccccc3)o2)c(=O)n1-c1ccccc1)c1ccccc1 8828082 JMMZTSGZKYWCQU-ITLMYXCTSA-N 517.610 4.539 30 40 KJEB COc1ccccc1[C@@H]1[C@@]2(C#N)CN(c3ccccc3)C[C@]1(C#N)C(=S)N1CN(c3ccccc3)CN=C12 20624673 SIPHZQAELDGGRL-XUEBXJBISA-N 518.646 4.796 30 40 KJEB CCCCNC(=O)CSc1nc2ccc(/N=C/c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2s1 59483337 NPGJVHGGQUFPST-CVKSISIWSA-N 513.645 4.800 30 40 KJEB CCOc1ccc(NS(=O)(=O)c2cc(N/N=C(\C(=O)OC)c3nc4ccccc4[nH]3)ccc2OC)cc1Br 97982652 YURHZKKKRPNBFN-WMMMYUQOSA-N 602.467 4.523 30 40 KJEB COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1F 100158228 URZFWLJSHIHEOM-TUSQITKMSA-N 544.554 4.712 30 40 KJEB CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(I)c(OCC#N)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 163647070 QSANCMUGFKEXAG-CNSVBDKNSA-N 717.891 4.900 30 40 KJEB COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@@H](OC(C)=O)[C@]12C 256979552 DFHONFBSIXLQBU-KNIAELBTSA-N 502.648 4.807 30 40 KJEB C#CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)Nc2ccccc2C)=C(C)N=3)cc(Br)cc1OC 408808223 DQWLNXUIZPJRSL-SJXDCSIJSA-N 688.600 4.983 30 40 KJEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(OCc2ccccc2)c(I)c1 408959348 ZJPMDJCZYNOEQB-CMNHAHQGSA-N 826.426 4.995 30 40 KJEB Cc1cc(C)c(N=C2S/C(=C\c3cn(CC(=O)N4CCOCC4)c4ccccc34)C(=O)N2C)c(C)c1 408961914 PIOIDBCPPWWCAO-HRUMIUIVSA-N 502.640 4.659 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OCC)c1OS(=O)(=O)c1ccc(Cl)cc1 409069787 WQSLVKSJGYKWTP-LFVJCYFKSA-N 625.055 4.688 30 40 KJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OS(=O)(=O)c1ccccc1 409072872 NVROSORKVYDNDS-PXLXIMEGSA-N 597.443 4.620 30 40 KJEB C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 409352569 DIYAJGFNDNVBMK-UHFFFAOYSA-N 525.059 4.902 30 40 KJEB C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Br)c(Cl)c1 409358903 MADLAMSFYXXQBG-UHFFFAOYSA-N 534.867 4.849 30 40 KJEB CCNC(=S)N/N=C/c1cc(Cl)c(OCc2ccc(I)cc2)c(OCC)c1 409374222 YYNACSZPSIDNEY-FOKLQQMPSA-N 517.820 4.740 30 40 KJEB CCOc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(=O)OC 1531122633 YQNGOTVBDMRZLI-PPDIBHTLSA-N 550.837 4.943 30 40 KJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(=O)OC(C)C)c([N+](=O)[O-])c1 1531236105 OZWPKTUIAOMJEV-KBKYJPHKSA-N 565.808 4.886 30 40 KJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@H](C)C(=O)OCC)c([N+](=O)[O-])c1 1531339409 MSQPVEDASVLOTA-PJAVDKHJSA-N 575.416 4.631 30 40 KJEB COc1ccc2occ([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C/c3ccc4c(c3)OCCO4)C5=O)c(=O)c2c1 1547138106 HZQGZPBYSDBUBH-VFADJPBRSA-N 524.481 4.630 30 40 KJEB