smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CSc1ccccc1-n1nnnc1SCC(=O)Nc1cc2c(cc1C#N)OCO2 12371917 DXPJKPRGMBBLRF-UHFFFAOYSA-N 426.483 2.715 30 50 IFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccncc2)cc1OC 96514186 BDRRYJYXVAFIPX-OAQYLSRUSA-N 448.479 2.964 30 50 IFEA CCOC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@]21C 254045588 MGGJLUDZHXFKCV-IUCBARGOSA-N 434.529 2.962 30 50 IFEA N#Cc1ccc(OC2CCN(C(=O)[C@H](O)[C@@H](O)c3nc4ccccc4s3)CC2)c(F)c1 804626655 ZROQDPCROGTMCC-WOJBJXKFSA-N 441.484 2.771 30 50 IFEA COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(NCc3c[nH]nc3C)C[C@@H]1C)C2=O 888088770 QSNOIQXQVKCVFE-CHNSCGDPSA-N 431.876 2.985 30 50 IFEA C=C(C)COc1ccc([C@@H](CC(=O)OC)c2c(O)cc(C)n(CC(=O)O)c2=O)cc1OC 217635184 VMVMULQHGQJZPO-MRXNPFEDSA-N 445.468 2.605 30 50 IFEA biogenic Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(O)cc1)n2Cc1cccc2ccccc12 9403401 PVKUFKJCYWFSCD-DHRITJCHSA-N 440.463 2.776 30 50 IFEA C#CCOCCOCCOCCOCCOP(OCCC#N)N(C(C)C)C(C)C 219027158 HEBYJWFLALAISI-UHFFFAOYSA-N 432.498 2.979 30 50 IFEA C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)O)c(OCC)c2)C1=O 2987599 LGRJAIHSIAFSQT-MDWZMJQESA-N 440.271 2.981 30 50 IFEA C=CC/N=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O 888088813 SCNQKMODOFQYOZ-CXBXVQCJSA-N 443.584 2.956 30 50 IFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(F)c1 4787746 AVWUQCUEXPVDKZ-QHLBDZCJSA-N 431.460 2.628 30 50 IFEA N#Cc1cc(S(=O)(=O)NC(=O)[C@H]2CCCN2Cc2ccccc2)ccc1Br 253424884 LPKSXEUDNGNYGQ-GOSISDBHSA-N 448.342 2.790 30 50 IFEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(O)c(OC)c1 19638087 QNONCVJEOYXUBE-OACQNMCBSA-N 443.496 2.965 30 50 IFEA Cc1cc2c(cc1C)[C@@H](C(=O)NS(=O)(=O)c1cc(Br)cc(C#N)c1)CO2 770891173 FIUKLQRQAJDJPF-INIZCTEOSA-N 435.299 2.919 30 50 IFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)o1 33936453 ADPJUNZCXPRHHI-XSXHMXBXSA-N 431.485 2.781 30 50 IFEA CCCCCCCCOC(=O)[C@H](CCCNC(=N)N)NS(=O)(=O)c1ccc(C)cc1 97973087 WJBAWAOITZHUOV-IBGZPJMESA-N 440.610 2.809 30 50 IFEA Cc1ccc(NC(=O)CN2C(=O)/C(=N\NS(=O)(=O)c3ccccc3)c3ccccc32)cc1 822001 PBAGBTNZAQWGGH-LVWGJNHUSA-N 448.504 2.663 30 50 IFEA C#CCN1C(=O)[C@@](O)(CC(=O)c2ccccc2[N+](=O)[O-])c2cc(Br)ccc21 1064664 OFRPCSDPGJIGJL-LJQANCHMSA-N 429.226 2.798 30 50 IFEA CCOc1ccc(NC(=O)C[C@H]2S/C(=N/N=C/c3ccc(O)c(OC)c3)NC2=O)cc1 10489250 BSWDYZJUGCTJDD-FNLSEGDXSA-N 442.497 2.750 30 50 IFEA COCCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccccc1 18045185 SEHAYQWOTDLDTJ-JEBJBBSMSA-N 427.482 2.992 30 50 IFEA Cc1nnnn1-c1cccc(N=C(O)N2CCOC[C@H]2c2nc(-c3cccs3)no2)c1 328596676 ONLWOFQUSZOJMO-HNNXBMFYSA-N 438.473 2.701 30 50 IFEA COc1ccc([C@H]2[C@@H](C(=O)NCc3ncc(-c4cccc(C#N)c4)[nH]3)CC(=O)N2C)cc1 493967024 PBZFVYAISQZCBI-CVDCTZTESA-N 429.480 2.793 30 50 IFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccncc2)cc1OC 96514187 BDRRYJYXVAFIPX-NRFANRHFSA-N 448.479 2.964 30 50 IFEA CCCCCCCn1c(N/N=C\c2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C 100699342 PWJCXDFIMUVRMM-BKUYFWCQSA-N 427.465 2.748 30 50 IFEA CCS(=O)(=O)N(C)C/C(O)=N/[C@H](C)c1ccc(Br)cc1OCCCO 328592154 CVOBKSFBUOZIEM-GFCCVEGCSA-N 437.356 2.509 30 50 IFEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1[N+](=O)[O-] 35877271 HWWYTVYXWNZAKO-XNAIMREJSA-N 428.441 2.771 30 50 IFEA CC(=O)ON1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 222181754 HUBLHYZXWRHOHY-MUCBEFDLSA-N 427.882 2.911 30 50 IFEA N#C[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1)c1cccc(Cl)c1 1875363538 IGYSPNFJLDHMGB-ROUUACIJSA-N 448.888 2.782 30 50 IFEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCCc1ccc(Cl)cc1)C2 14531273 WNMJDCJONAAOTF-IBGZPJMESA-N 428.964 2.885 30 50 IFEA COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)c1OC 19956933 IWAGJXWGWFCJOC-LJQANCHMSA-N 428.460 2.983 30 50 IFEA COc1cc([C@H]2CC(=O)N(n3c(C)cc(C)c(C#N)c3=O)C3=C2C(=O)CCC3)ccc1O 12446016 PJJVEFSCXHRJPC-MRXNPFEDSA-N 433.464 2.710 30 50 IFEA C=C(C)[C@@H]1CC=C(CN2CCc3nnc(CNS(=O)(=O)c4ccccc4)n3CC2)CC1 11870134 XCKGJIURPBQWCV-HXUWFJFHSA-N 441.601 2.917 30 50 IFEA N#Cc1ccc(OC2CCN(C(=O)[C@@H](O)[C@H](O)c3nc4ccccc4s3)CC2)c(F)c1 804626652 ZROQDPCROGTMCC-PMACEKPBSA-N 441.484 2.771 30 50 IFEA CC(C)(Oc1ccccc1)C(=O)N=[S@](C)(=O)C1CCN(c2cc(C#N)ncn2)CC1 2332238552 CCIJJWFCTOYHCP-SSEXGKCCSA-N 427.530 2.799 30 50 IFEA CO/N=[N+](\O)CC(=O)N1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2ccccc21 225400250 ROGMMLDCNKOHAK-UHFFFAOYSA-N 445.399 2.620 30 50 IFEA N#Cc1cc2c(cc1NS(=O)(=O)c1cccc(S(=O)(=O)c3ccccc3)c1)OCO2 1421131 JXRQVWFJNBMTPH-UHFFFAOYSA-N 442.474 2.921 30 50 IFEA COc1cc(/C=C2/S/C(=N\S(=O)(=O)c3ccccc3)NC2=O)c([N+](=O)[O-])cc1OC 15659739 DXPFGKPJCBOMGO-CXUHLZMHSA-N 449.466 2.561 30 50 IFEA CC1(C)OB(c2ccc(OCCn3cc(CO[C@@H]4CCCCO4)nn3)cc2)OC1(C)C 169809938 USXCUHBUPFYBBL-HXUWFJFHSA-N 429.326 2.700 30 50 IFEA COc1cc(/C=N/n2c(S)nnc2C(F)(F)F)ccc1OCn1cc([N+](=O)[O-])cn1 2808632 WDDJLRQFPINWMJ-DENHBWNVSA-N 443.367 2.618 30 50 IFEA C=CCC1(CC=C)CCCN1C(=O)C[C@H]1C(=O)NCCN1Cc1cccc(OC)c1OC 13594095 DIYPYPPEYMSWQN-FQEVSTJZSA-N 441.572 2.908 30 50 IFEA Cc1ccc(S(=O)(=O)N=[S@](C)(=O)C2CCN(C(=O)C#Cc3ccccc3)CC2)cc1 2332238738 JRTFATMBUBLBMD-GDLZYMKVSA-N 444.578 2.824 30 50 IFEA COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1 8779811 BOKJBBJIRQHZLL-JOCHJYFZSA-N 436.508 2.914 30 50 IFEA C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H](NCc1ccccc1Cl)C2 14742504 FNWAGYSOJYOVAH-SFHVURJKSA-N 427.980 2.757 30 50 IFEA C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 253533404 JQASNYDWCUYKKR-ZDJVESKFSA-N 442.556 2.887 30 50 IFEA biogenic C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](N(CC)CCN(CC)CC)C2 23353553 DWAYPFVIVCRIPC-IBGZPJMESA-N 433.666 2.779 30 50 IFEA CC(=O)OC[C@@H](OC(C)=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@]21C 254521468 DCSFDYNORBQIEW-WQNHHFJPSA-N 446.540 2.923 30 50 IFEA C=CCSc1nnc(NC(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)s1 2671189 YSWBYHISGSQCJA-CYBMUJFWSA-N 440.572 2.526 30 50 IFEA C#CCN1C(=O)[C@]2(N[C@H](C)[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]32)c2ccccc21 217657395 HBVMINZDGDUTGE-PRCZNRJXSA-N 435.483 2.812 30 50 IFEA C=CCOc1ccc(C=c2sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)cc1OC 254744313 QCVJMCYLSNTKHC-LJQANCHMSA-N 449.488 2.785 30 50 IFEA C[C@@H]1c2ccc(Cl)n2CCN1CC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 225843582 MZQZKXMBEWHHTE-CQSZACIVSA-N 449.964 2.627 30 50 IFEA C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 253533403 JQASNYDWCUYKKR-XQQFTIAHSA-N 442.556 2.887 30 50 IFEA biogenic C=C(Cl)COc1cc(CN(C(=O)Cn2cccn2)[C@H]2CCCCNC2=O)ccc1OC 12041314 XAAMCYQHYMWBBH-SFHVURJKSA-N 446.935 2.721 30 50 IFEA CCOC(=O)c1cnn(CCC#N)c1NS(=O)(=O)c1ccccc1OC(F)(F)F 170617439 GRJSFSFJHMRIDU-UHFFFAOYSA-N 432.380 2.673 30 50 IFEA N#Cc1cccc([C@H]2CN(C(=O)NCc3cccc(NC(=O)[C@@H]4CCCO4)c3)CCO2)c1 761669224 IIZTZXKZLXASPI-FCHUYYIVSA-N 434.496 2.959 30 50 IFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccccc1 22258221 YJDXTSYGNFMXME-GFCAVMEOSA-N 446.528 2.973 30 50 IFEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(O)c(OC)c1 9334139 UAOHXBOSFHVUFC-HXUWFJFHSA-N 427.453 2.943 30 50 IFEA C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCc2ccccc2)[C@@]12C(=O)Nc1ccccc12 2914442 WTEISBJXCYGYQD-VWLOTQADSA-N 446.459 2.824 30 50 IFEA C=CCC(=O)N1CCc2c(sc(S(=O)(=O)N3CCCCCCC3)c2C(=O)OC)C1 20256715 ABDJZEZYGVGXBI-UHFFFAOYSA-N 440.587 2.950 30 50 IFEA C[C@@]1(C(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)OCCc2ccccc21 1875350515 QGHCEANFILCQOX-GOSISDBHSA-N 435.299 2.614 30 50 IFEA O=S(=O)(/N=C(/Nc1cc(N2CCOCC2)ncn1)c1ccc(F)cc1)c1ccccc1 13152920 RYSCKOFWCZFIGX-UHFFFAOYSA-N 441.488 2.700 30 50 IFEA Cc1[nH]c(CN2CCC(N3C[C@H](COc4ccc(F)cc4)OCC3=O)CC2)cc1C#N 299796528 NXMPXMAPPKPGNY-JOCHJYFZSA-N 426.492 2.605 30 50 IFEA C=CC/N=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O 888088815 SCNQKMODOFQYOZ-ZAVHKFSHSA-N 443.584 2.956 30 50 IFEA COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 13426785 VAXLWQOWODVJKE-JOCHJYFZSA-N 436.508 2.914 30 50 IFEA CCCCC12CN3CCN(CC(C3)/C1=N\N=C1/C3CN4CCN(C3)CC1(CCCC)C4)C2 19359576 PDAAVCPESIAHIB-LMCGJEQXSA-N 440.680 2.659 30 50 IFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(O)c1 19638127 BUWLAXHFOIPNJY-CYFNAFFESA-N 443.496 2.585 30 50 IFEA C=CCn1c(-c2cccc(Cl)c2)cn2cc(C(=O)N3CCCC[C@H]3CO)nc2c1=O 72469277 STLNBGLWEYPDHL-KRWDZBQOSA-N 426.904 2.989 30 50 IFEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1[N+](=O)[O-] 35877272 HWWYTVYXWNZAKO-ONUMYQOESA-N 428.441 2.771 30 50 IFEA COCCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)O)cc2)S/C1=N/c1ccccc1 95546350 SEHAYQWOTDLDTJ-IJCFDHGGSA-N 427.482 2.992 30 50 IFEA COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O 3995884 QDLHCMPXEPAAMD-MUCKBVKJSA-N 428.437 2.536 30 50 IFEA in-vitro CN1CCC(N(C)C(=O)CC[C@@H]2CCCN(Cc3ccc(C#CCCO)cc3)C2)CC1 12431865 LXELPZMEGMMSRK-QHCPKHFHSA-N 425.617 2.965 30 50 IFEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccnc1)c1ccc(F)cc1 19884297 BLZUDLHRDQQRAQ-FQEVSTJZSA-N 425.460 2.521 30 50 IFEA Clc1ccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(Cl)c1 13575600 XRFWWFIALBFPBK-LPYMAVHISA-N 437.331 2.903 30 50 IFEA C=CCON1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1O[C@H]2[C@H]2[C@@H]1[C@@]1(Cl)C[C@@]2(Cl)C(Cl)=C1Cl 239377995 OKNFXNYDKGQOCR-BPOMASCZSA-N 425.095 2.780 30 50 IFEA C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(C[C@H]2CCCO2)C1=O 2276088 NFBBLOXAROHAIQ-VQCBNXJZSA-N 442.566 2.981 30 50 IFEA C#CCN(Cc1ccc(OC[C@H](O)CN2CCN(CC)CC2)c(OC)c1)C1CCCCC1 23373219 SLSJBVMHJBHNKI-XMMPIXPASA-N 443.632 2.840 30 50 IFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1F 4787857 LBNHQZSYZAQARQ-LLSQANQASA-N 431.460 2.628 30 50 IFEA O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccnc1)c1ccc(Cl)cc1 13120609 YRLLTECTCYFOHU-IBGZPJMESA-N 427.888 2.646 30 50 IFEA C=CCOc1ccccc1CN[C@@H]1C[C@@H](C(=O)NCCOC)N(C2Cc3ccccc3C2)C1 20997491 YNIVLRCKSSCDKE-NOZRDPDXSA-N 449.595 2.714 30 50 IFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)c(C)c1 13427490 DLHXKALVOABQMF-JOCHJYFZSA-N 436.508 2.914 30 50 IFEA O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1 43781297 PLMKYGHASWACNG-IBGZPJMESA-N 435.436 2.613 30 50 IFEA in-vitro CNS(=O)(=O)c1ccc2c(c1)N(C(=O)c1cnn(CCC#N)c1-c1ccccc1)CC2 429903029 OIVUDEAXFCIZGK-UHFFFAOYSA-N 435.509 2.575 30 50 IFEA COC[C@H](C)NC(=O)[C@@H](C#N)/C(=N/Cc1ccccc1)NCCc1nc(C)c(C)s1 225506366 ZCZJTUKOINYTMF-KXBFYZLASA-N 427.574 2.782 30 50 IFEA C[C@]12CC[C@H]3[C@H](CC[C@@H]4C[C@H](O[N+](=O)[O-])CC[C@]34C=O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 253501680 RJAUVGPQRJIERL-BUKQNCPFSA-N 433.501 2.999 30 50 IFEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](NCCc1cccc(OC)c1)C2 14542614 UBLXZGJBZBDEPN-LJQANCHMSA-N 440.613 2.956 30 50 IFEA CCOC(=O)C1=C(CSc2nc(C)cc(C)c2C#N)NC(=O)N[C@@H]1c1cnn(CC)c1 13960527 HZEDLQJJSCMKHC-GOSISDBHSA-N 440.529 2.750 30 50 IFEA CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3C[C@H](OC(C)=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C 254443501 OTJRAKWLHKLUFY-UTNCLDDPSA-N 446.540 2.923 30 50 IFEA CC(=O)OC[C@H](OC(C)=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@]21C 254521455 DCSFDYNORBQIEW-OMDGRSOTSA-N 446.540 2.923 30 50 IFEA C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1cccs1 2451029 MJBDPFMUWKCKSF-UHFFFAOYSA-N 435.556 2.571 30 50 IFEA CNC(=O)[C@@H]1CC(=O)N(Cc2ccc(OC)c(OC)c2)/C(=N/c2ccc(OC)cc2)S1 13153530 XMLZOBJBMAEUEF-COPMAWBXSA-N 443.525 2.980 30 50 IFEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(F)c2)[C@H]1c1ccc([N+](=O)[O-])cc1 16732033 QQQZOBGSVUUNAT-GOSISDBHSA-N 430.388 2.967 30 50 IFEA COc1ccc(-c2csc(C3=C(N)N(c4ccc5c(c4)OCC(=O)N5C)CC3=O)n2)cc1 218269492 SZBGIXFYAUTHOW-UHFFFAOYSA-N 448.504 2.891 30 50 IFEA CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)c(Cl)c2)[C@H](C(N)=O)N2C=C(C(C)=O)C=C[C@H]21 245247232 SHYFJMRMOTUTMX-OOSNJVJTSA-N 448.306 2.731 30 50 IFEA C=CCN1C(=O)/C(=c2\sc3nc(-c4ccc(OCC)cc4)nn3c2=O)c2ccccc21 16805306 OWIXQBICDFOBMO-HNENSFHCSA-N 430.489 2.667 30 50 IFEA C/C(=N\NC(=N)S[C@@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O)c1ccc(F)cc1 100516463 SFLCWIISXMJGPX-BRUSPLQXSA-N 428.445 2.838 30 50 IFEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(O)c(OC)c1 240825161 QNONCVJEOYXUBE-CCMJGWDWSA-N 443.496 2.965 30 50 IFEA CCO[C@@H]1O[C@@H]([C@@H]2CCC(C)(C)C2)[C@@H](OS(C)(=O)=O)[C@@H]1NC(=O)c1ccccc1 4531081 VJNPFHBGYKJSRT-AISVETHESA-N 425.547 2.718 30 50 IFEA Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccncc1 9008971 BLVHBGMDTNECEK-FQEVSTJZSA-N 433.512 2.876 30 50 IFEA COc1ccc(CCNS(=O)(=O)c2cccc(Br)c2C#N)cc1OC 225832499 FDNFHOLTRICSJG-UHFFFAOYSA-N 425.304 2.859 30 50 IFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)o1 33936452 ADPJUNZCXPRHHI-WYAVIUHXSA-N 431.485 2.781 30 50 IFEA C#CC[C@@]1(C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)CCCN1C(=O)OC(C)(C)C 241171108 KEGOLFMMNMXTDJ-NRFANRHFSA-N 439.434 2.952 30 50 IFEA O=S(=O)(NC[C@@H](Cc1ccccc1)OS(=O)(=O)c1ccccc1)c1ccccc1 3137044 GCTJXXXJIUPDOL-LJQANCHMSA-N 431.535 2.982 30 50 IFEA Cc1ccccc1CCN1CCC(CN(C(=O)C[n+]2cc(O)on2)C2CCCC2)CC1 19759160 XBSXKASYEVORID-UHFFFAOYSA-O 427.569 2.702 30 50 IFEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccnc1)c1ccc2c(c1)OCCO2 90530618 HIZUAWHEKXEMSQ-NRFANRHFSA-N 446.463 2.718 30 50 IFEA C[C@H]1CCc2c(sc(NC(=O)CN(C)[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3O)c2C#N)C1 253417739 CVMUNJCEUORLFV-JQFCIGGWSA-N 448.589 2.595 30 50 IFEA COc1ccc(/C(C)=N/NC(=N)S[C@H]2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1 19771126 YYFGROYZLUQKKX-FZJZADEZSA-N 440.481 2.707 30 50 IFEA C#CCN1C(=O)[C@@](O)(CC(=O)c2ccc([N+](=O)[O-])cc2)c2cc(Br)ccc21 1135020 QVNGVAHUWQUZDX-LJQANCHMSA-N 429.226 2.798 30 50 IFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OC)c1OC 2741170 OQCPDKWVQQHIGJ-LJQANCHMSA-N 431.485 2.870 30 50 IFEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)cc1F 8951547 LEOHYMLISDOMPQ-NRFANRHFSA-N 439.487 2.830 30 50 IFEA O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl)[C@H]1CCCO1 245328695 WNIARNRLBVSFSA-AYSBOSTJSA-N 435.354 2.774 30 50 IFEA Cc1nc(NC(=S)NC(=O)C(C)C)sc1C(/C=C/c1ccco1)=N/NC(N)=S 25585454 LCXNEHCNGBDPKT-YQNOKABASA-N 436.588 2.764 30 50 IFEA CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)CCN 1875388200 QMZJOLAPUJJNLM-UHFFFAOYSA-N 433.520 2.662 30 50 IFEA COc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)ccc1OCc1ccc(F)cc1 6624830 MNRAJDCWFGYKIC-MMXTWKRJSA-N 431.445 2.810 30 50 IFEA O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccncc1)c1ccc(Cl)cc1 8837328 SGZRFZBRMGAWNG-IBGZPJMESA-N 427.888 2.646 30 50 IFEA O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccnc1)c1ccc(Cl)cc1 13120607 YRLLTECTCYFOHU-LJQANCHMSA-N 427.888 2.646 30 50 IFEA COc1ccc(/C=N\NS(=O)(=O)c2ccc(Br)cc2)cc1COC(C)=O 32573565 QXHUGOOGLMSUOM-GRSHGNNSSA-N 441.303 2.833 30 50 IFEA Cc1[nH]c(CN2CCC(N3C[C@@H](COc4ccc(F)cc4)OCC3=O)CC2)cc1C#N 299796534 NXMPXMAPPKPGNY-QFIPXVFZSA-N 426.492 2.605 30 50 IFEA C=CCOc1ccc(Br)cc1/C=C1/C(=O)N(C)C(=S)N1CC(=O)OC 2827556 IBNZFBGJWRYWPV-LCYFTJDESA-N 425.304 2.587 30 50 IFEA N#CC(C#N)c1c(F)c(F)c([C@H](C#N)c2ccc(N(CCO)CCO)cc2)c(F)c1F 25762433 JFDSMPSBAVGQHT-OAHLLOKOSA-N 432.377 2.820 30 50 IFEA C=CCc1cc(C(=O)N2CCN([C@@H]3CCN(c4ccccc4)C3=O)CC2)cc(OC)c1OC 494104353 CNKPQHUGWUNEEK-JOCHJYFZSA-N 449.551 2.996 30 50 IFEA C=CCO[C@H]1[C@H](NC(=O)COC)c2ccccc2C12CCN(C(=O)c1cccc(C)n1)CC2 12184384 NKHXNAPWPAXOKQ-RPWUZVMVSA-N 449.551 2.953 30 50 IFEA C=CCn1c(-c2cnccn2)nnc1S(=O)(=O)Cc1noc(-c2ccccc2Cl)n1 225685182 UAEJQOYEBBGHEK-UHFFFAOYSA-N 443.876 2.598 30 50 IFEA C#CCCC1(CCC(=O)N=c2nc([C@H]3CCCN(C(=O)OC(C)(C)C)C3)[nH]n2C)N=N1 2325894813 QSXLKNVZSVCQCX-HNNXBMFYSA-N 429.525 2.646 30 50 IFEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccco1)c1ccc2c(c1)OCCO2 95483296 VIUJQTZMIZOEFE-HXUWFJFHSA-N 435.436 2.916 30 50 IFEA C=CCN1C(=O)[C@]2(N[C@H](CCSC)[C@H]3C(=O)N(CCCC)C(=O)[C@H]32)c2ccccc21 230036396 NCNIDYUNYSXZSI-NZQNYPKQSA-N 427.570 2.541 30 50 IFEA CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](OC(C)=O)C[C@@]21C 253533765 IZCYHZAQYDURFA-LTADKHTISA-N 446.540 2.923 30 50 IFEA COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C(\C)NCCS)C(=O)C[C@H]1C)C2=O 1848442659 DRCVFSKWCTWSQD-KFLPGBLVSA-N 439.917 2.643 30 50 IFEA CCCCCCCCCCCCCCCCCCNC(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO 101360529 NXLFPCFLIXFFRH-MLCQCVOFSA-N 447.657 2.800 30 50 IFEA COc1cc(OC)c(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1Br 245309469 DLNHTZDDFLKBTB-BKKAQTOTSA-N 431.286 2.853 30 50 IFEA CCC(=O)O[C@@H]1C[C@@]2(C)[C@@H](C[C@@H](C)[C@]2(O)C(=O)CO)[C@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@]12F 253534202 OUCYFHOXWKSTGO-QIZWWMGASA-N 448.531 2.857 30 50 IFEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2 33936436 OJEZSJGIAHDCQD-ZQBYOIRZSA-N 441.480 2.982 30 50 IFEA CCC(=O)O[C@@H]1C[C@@]2(C)[C@@H](C[C@@H](C)[C@]2(O)C(=O)CO)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@]21F 118927183 OUCYFHOXWKSTGO-GEFNGBPCSA-N 448.531 2.857 30 50 IFEA COc1ccc(/C=N/NC2=NC(=O)[C@@H](CC(=O)O)S2)cc1OC(=O)c1ccc(C)cc1 6797985 WUQVMQWRDRRRSB-ZTBJCTOSSA-N 441.465 2.619 30 50 IFEA C=CCON1C(=O)[C@@H]2[C@H]3O[C@H]([C@@H]4[C@@H]3[C@@]3(Cl)C[C@@]4(Cl)C(Cl)=C3Cl)[C@@H]2C1=O 222184930 OKNFXNYDKGQOCR-DUEFNVCQSA-N 425.095 2.780 30 50 IFEA CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45CC4(CC[C@]5(C)[C@H]3CC[C@@]21C)OCCO4 1772491942 LSTFSOPGALLTSJ-AZDUBGRTSA-N 448.556 2.767 30 50 IFEA N#Cc1cn(CC(=O)NC[C@H]2Cc3ccccc3O2)c2ccc(Br)cc2c1=O 261392151 QXDVHZHRKOONGU-MRXNPFEDSA-N 438.281 2.756 30 50 IFEA O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccncc1)c1cc2ccccc2o1 8860033 PJMQYSBQFWXDEO-OAQYLSRUSA-N 433.464 2.738 30 50 IFEA C=CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]1[C@@H]1CCCN12 248180329 YDQQYFHSOXIFBE-YGWSKSRPSA-N 427.504 2.694 30 50 IFEA C=CCOc1ccc(C=c2sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)cc1OC 254481653 FLZZMQIFJFXVDH-UHFFFAOYSA-N 449.488 2.864 30 50 IFEA C=CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)cc1OC 16247095 IUEFOKZVPLAVEZ-FQEVSTJZSA-N 426.469 2.993 30 50 IFEA COCCN1CCC(CN(C[C@@H]2CCCO2)C(=O)c2cccc(C#CC(C)(C)O)c2)CC1 12030319 CDENKPAFENIPSB-DEOSSOPVSA-N 442.600 2.789 30 50 IFEA COc1ccc(CC/N=C(/S)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 13005403 FNEAFUFHDSNNAN-UHFFFAOYSA-N 433.599 2.838 30 50 IFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1 13130980 LGBLSSWYTFYYBM-QFIPXVFZSA-N 436.508 2.914 30 50 IFEA C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H](NCc1cc(F)c(F)c(F)c1)C2 14538262 ZVMJIHMCHIVWSL-MRXNPFEDSA-N 447.505 2.521 30 50 IFEA CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Cn2cncn2)cs1 12412775 YCVGFXKKHYOTSM-KRWDZBQOSA-N 428.514 2.878 30 50 IFEA COC[C@@H]1OC(=O)c2coc3c2[C@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)C[C@@H]1OC(C)=O 144119389 QDLHCMPXEPAAMD-NQVLYOLASA-N 428.437 2.536 30 50 IFEA biogenic C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)C[N+](C)(C)C 118919160 LTNKVLZWZNPXCS-FOUNSKSASA-N 444.592 2.844 30 50 IFEA COc1cccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3)S2)c1OC 16115278 SOBDHXVDMJSNFI-ORWNMUSCSA-N 426.498 2.963 30 50 IFEA C=CCN1C(=O)[C@]2(C(C(=O)OCC)=C(N)Oc3ccccc32)c2c1c1ccccc1oc2=O 1050556 CEAKLTKTWVZFQW-VWLOTQADSA-N 444.443 2.738 30 50 IFEA O=S1(=O)CC[C@H](NC(=S)N/N=C/c2ccc(-c3ccc(Br)cc3)o2)C1 6039470 VGBNADUKTRTIFD-VVSAQIQQSA-N 442.360 2.694 30 50 IFEA 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)c1O 245226743 JURNQTMTOUVBQE-CVPVQDPWSA-N 431.286 2.940 30 50 IFEA COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc(Br)c1OC 245226752 KAOBUIFRFVRRHR-YNWDXHNHSA-N 431.286 2.853 30 50 IFEA COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC 13548993 PNWHZPOBWANDCQ-HXUWFJFHSA-N 428.460 2.983 30 50 IFEA C[C@@](O)(CS(=O)(=O)c1ccccc1F)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 35644354 YIUWHKCCUUFPGY-QGZVFWFLSA-N 430.379 2.880 30 50 IFEA in-vitro CCOC(=O)Cn1c(C)c(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c2ccccc21 245226874 QCCRIMXUURVUJL-KTGHJWMHSA-N 431.492 2.900 30 50 IFEA C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)OC)cc2)N(Cc2ccco2)C1=S 15318890 VOZWBRAAILOFGU-KRWDZBQOSA-N 427.482 2.579 30 50 IFEA CCCCN/C(O)=N/S(=O)(=O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1 16309594 XZIGEBIQNZUPIY-UHFFFAOYSA-N 434.434 2.867 30 50 IFEA Cn1nc(C(=O)N2N=C(C(F)F)C[C@@]2(O)C(F)F)c(Br)c1C(F)(F)F 19633088 CHRSBSBCSQDXPE-SNVBAGLBSA-N 441.101 2.622 30 50 IFEA C=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)NC2Cc3ccccc3C2)c1=O 12217561 DWPZMSNOVJAYPI-UHFFFAOYSA-N 427.504 2.710 30 50 IFEA CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 3938751 VOVIALXJUBGFJZ-VXKMTNQYSA-N 430.541 2.717 30 50 IFEA biogenic,fda C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H](NCCc1ccc(Cl)cc1)C2 14741543 ACBBRJFILUGUMO-HXUWFJFHSA-N 442.007 2.800 30 50 IFEA C=CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCCCO 1895728 CUVCWLWVERKCDC-UHFFFAOYSA-N 435.600 2.957 30 50 IFEA C[C@@](O)(CS(=O)(=O)c1cccc(F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 139070093 JNUHKUUHIXCACT-QGZVFWFLSA-N 430.379 2.880 30 50 IFEA in-vitro Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(Cl)cc1)n2CCOc1ccccc1 5356327 LWKMYAWINSJYOS-YDZHTSKRSA-N 438.875 2.602 30 50 IFEA Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCC(=O)NCc3ccco3)cc2)cc1 1220648 KEIUJRCGJIUMIH-YDZHTSKRSA-N 427.482 2.596 30 50 IFEA C=C(C)C/N=C(/N[C@@H]1CCCN(C2CCCCC2)C1)[C@H](C#N)C(=O)Nc1ccnn1C 225505204 JKIOKOGAHVVYKD-QUCCMNQESA-N 425.581 2.860 30 50 IFEA N#CCCN(/N=C/c1cc(Br)ccc1O)C1=NS(=O)(=O)c2ccccc21 2969855 JJDYCNQTIZCCTE-RGVLZGJSSA-N 433.287 2.853 30 50 IFEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](NCCCc1ccncc1)C2 14749327 UMMGVNUWHHTILZ-LJQANCHMSA-N 425.602 2.733 30 50 IFEA N#CCOc1ccc(Br)cc1[C@@H]1NC(=S)NC(c2ccccc2)=C1C(N)=O 16382474 QPRDIWURQHRHOG-KRWDZBQOSA-N 443.326 2.767 30 50 IFEA COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc(Br)c1OC 245226749 KAOBUIFRFVRRHR-CNCDPAPKSA-N 431.286 2.853 30 50 IFEA Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@]23C(=O)N(C)c2ccccc23)cc1 1118456 MARHQSLRVKXPRV-NSYGIPOTSA-N 432.476 2.883 30 50 IFEA CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 253636663 OGDQCSZNJSAJKD-PGROWUDUSA-N 436.520 2.691 30 50 IFEA C=CCOc1ccc(/C=c2\sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)cc1OC 2830440 FLZZMQIFJFXVDH-MOSHPQCFSA-N 449.488 2.864 30 50 IFEA Cc1cc(=O)n2c3ccccc3n(C[C@@H](O)CN3CCN(c4ccccc4)CC3)c2c1C#N 20029304 LQBQUDVXHYCZOO-NRFANRHFSA-N 441.535 2.617 30 50 IFEA COc1ccc([C@@H]2[C@H](C(=O)NCc3ncc(-c4cccc(C#N)c4)[nH]3)CC(=O)N2C)cc1 493967022 PBZFVYAISQZCBI-AUSIDOKSSA-N 429.480 2.793 30 50 IFEA C=CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 12379124 QDVORGNKSZOFJK-UHFFFAOYSA-N 425.917 2.820 30 50 IFEA Cn1nc(C(=O)N2N=C(C(F)F)C[C@]2(O)C(F)F)c(Br)c1C(F)(F)F 19633092 CHRSBSBCSQDXPE-JTQLQIEISA-N 441.101 2.622 30 50 IFEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2 19633657 OJEZSJGIAHDCQD-GCKAQTDUSA-N 441.480 2.982 30 50 IFEA N=C(N/N=C/c1ccnc2ccccc12)S[C@H]1CC(=O)N(c2cccc(C(=O)O)c2)C1=O 95398232 PYOFBVIVYWUAKH-SAMQYFKISA-N 447.476 2.857 30 50 IFEA O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1cccs1 19884195 TXUUJIWSPQTMGH-GOSISDBHSA-N 443.481 2.567 30 50 IFEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCCc1cccc(Cl)c1)C2 14732280 OSVIGHGVJHEOSQ-LJQANCHMSA-N 428.964 2.885 30 50 IFEA C=CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]1[C@H]1CCCN12 230048065 UWZWMUVFZUQWAW-CQAGSAPUSA-N 443.503 2.707 30 50 IFEA C=CCc1cc(C(=O)N2CCN([C@H]3CCN(c4ccccc4)C3=O)CC2)cc(OC)c1OC 494104354 CNKPQHUGWUNEEK-QFIPXVFZSA-N 449.551 2.996 30 50 IFEA C=CCc1cc(CNC(=O)N2C[C@H](C(=O)NC)Oc3ccccc32)cc(OC)c1OC 1875258031 UKTZYAANKZUYDP-HXUWFJFHSA-N 425.485 2.656 30 50 IFEA C=CCCC(=O)N(C)CCNC(=O)[C@@]1(COCC=C)CCCN(C(=O)OC(C)(C)C)C1 1875294110 ACGDIQWXFZUMKA-QHCPKHFHSA-N 437.581 2.747 30 50 IFEA C=CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]1[C@@H]1CCCN12 217695296 UWZWMUVFZUQWAW-MSZDEVHKSA-N 443.503 2.707 30 50 IFEA C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H](NCc1cc(F)c(F)c(F)c1)C2 14538263 ZVMJIHMCHIVWSL-INIZCTEOSA-N 447.505 2.521 30 50 IFEA Cc1c(/N=C2/NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)c(=O)n(-c2ccccc2)n1C 13616065 MOBHQAIGAMRIMK-KRWDZBQOSA-N 435.509 2.732 30 50 IFEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NCCCc1ccncc1)C2 14749326 UMMGVNUWHHTILZ-IBGZPJMESA-N 425.602 2.733 30 50 IFEA COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCc3c[nH]nc3C)C[C@@H]1C)C2=O 888088771 QSNOIQXQVKCVFE-CWKPULSASA-N 431.876 2.985 30 50 IFEA O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)cc(Cl)c1)[C@H]1CCCO1 245329043 XEVILXMDARFIPW-AYSBOSTJSA-N 435.354 2.774 30 50 IFEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc2c(c1)OCO2 239135294 KZWIGPYSXCKUMT-CCMJGWDWSA-N 441.480 2.980 30 50 IFEA C=CCN1C(=O)[C@@]2(C(C(=O)OCC)=C(N)Oc3ccccc32)c2c1c1ccccc1oc2=O 1050558 CEAKLTKTWVZFQW-RUZDIDTESA-N 444.443 2.738 30 50 IFEA C=CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc(Cl)cc1F 12379130 YAJRZPRAKITAAN-UHFFFAOYSA-N 425.917 2.820 30 50 IFEA Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)c1 6530914 STUOVAWBURPGQZ-QFIPXVFZSA-N 435.524 2.999 30 50 IFEA C#CCN1C(=O)[C@@](O)(CC(=O)c2ccc3c(c2)OCCO3)c2cc(Br)ccc21 10058888 GYIWEIGQMMHOFK-OAQYLSRUSA-N 442.265 2.661 30 50 IFEA C=CCn1c(=O)c(C(=O)NCCCN2CCCCC2)c(O)c2cc(OC)c(OC)cc21 170624621 REUPFWWTXNIMBU-UHFFFAOYSA-N 429.517 2.516 30 50 IFEA C=CCOc1cccc(C(=O)N2CCc3nnc([C@@H](NC(=O)CC)C(C)C)n3CC2)c1 19227562 HTCVOHRKXLCZFF-NRFANRHFSA-N 425.533 2.765 30 50 IFEA N#Cc1ccccc1NC(=O)C(=O)NCCc1csc2nc(-c3cccc(F)c3)nn12 8609439 HIZPJBYYGBAXNF-UHFFFAOYSA-N 434.456 2.766 30 50 IFEA CC(=O)O[C@@H]1CC[C@]2(C#N)[C@H]3CC[C@]4(C)[C@H]([C@@H]5C=CC(=O)O5)CC[C@]4(O)[C@H]3CC[C@@]2(O)C1 253981765 SHENECVDVUHQOP-VXQLOYKSSA-N 443.540 2.792 30 50 IFEA COc1ccc(N2C(=O)C[C@H](SC(=N)N/N=C/c3ccc(N(C)C)cc3)C2=O)cc1 4046547 NHDFFRKHODCVLU-XNQWGTPPSA-N 425.514 2.685 30 50 IFEA C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)NCCc2ccc(F)cc2)c1=O 11997834 LVYISMWXLAGXHG-UHFFFAOYSA-N 437.471 2.825 30 50 IFEA C=CCOc1ccccc1CN1CCc2nnc(CNC(=O)Cc3cccc(F)c3)n2CC1 19743640 NFSOLSWHCNWJDY-UHFFFAOYSA-N 449.530 2.899 30 50 IFEA C=CCOc1ccccc1[C@@H]1CC(=O)Nc2c1c(C)nn2-c1ccc(N2CCOCC2)nn1 65364459 ADVPFYSWLHFKQO-SFHVURJKSA-N 446.511 2.846 30 50 IFEA N/C(=N\OC(=O)CCCN1C(=O)c2ccccc2C1=O)c1ccc(Br)cc1 12655371 ZSVRGEYZPLGAAN-UHFFFAOYSA-N 430.258 2.689 30 50 IFEA C=CCN(c1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1)S(C)(=O)=O 14154431 LNNYFQOAKIYUTJ-UHFFFAOYSA-N 429.542 2.610 30 50 IFEA COc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC 19957416 ZWORKOLPHOEFBP-LJQANCHMSA-N 444.484 2.835 30 50 IFEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc2c(c1)OCO2 33936437 OJEZSJGIAHDCQD-LIUKBUMOSA-N 441.480 2.982 30 50 IFEA N/C(=N/OC(=O)c1ccc(Br)cc1)c1cnn2c(C(F)(F)F)ccnc12 13644486 IFOAGQUJNOYTQM-UHFFFAOYSA-N 428.168 2.988 30 50 IFEA COc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3)S2)c(OC)c1 16115612 GCIPONQRFAXRSN-YPKZHZFPSA-N 426.498 2.963 30 50 IFEA C#CCCC1(CCC(=O)NC[C@@H](NC(=O)c2ccc3c(c2)C(=O)NCC3)C2CCCC2)N=N1 2325899812 YHCCLHFDOKQRRZ-OAQYLSRUSA-N 449.555 2.733 30 50 IFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(O)c1 33834400 BUWLAXHFOIPNJY-CFSSXQINSA-N 443.496 2.585 30 50 IFEA COc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)ccc1OCc1ccccc1F 16115753 IBGJDGFLRISYQM-KQFRHJRUSA-N 431.445 2.810 30 50 IFEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)c2ccc(Cn3cnnn3)cc2)C1 1875247609 YGWVTUPFBOQKKI-LJQANCHMSA-N 432.484 2.533 30 50 IFEA O=C(C[C@@H]1S/C(=N\CCc2ccccn2)N(CC[C@@H]2CCCCO2)C1=O)NC1CC1 779755921 NICMQCNRODTCHH-VPFBMLCFSA-N 430.574 2.552 30 50 IFEA C#CCN1C(=O)S/C(=C/c2cc(OC)c(OCC(=O)OC)cc2Br)C1=O 979875 GZTBFFDLNAOOLN-VGOFMYFVSA-N 440.271 2.679 30 50 IFEA CCOC(=O)/C(C#N)=N\Nc1ccc(Cc2ccc(N/N=C(\C#N)C(=O)OCC)cc2)cc1 8398756 XBVIZWWTHAVHTA-QFYPEMSYSA-N 446.467 2.987 30 50 IFEA 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)c1O 245226744 JURNQTMTOUVBQE-DPNLBMGJSA-N 431.286 2.940 30 50 IFEA C#CCCC1(CCNC(=O)CNC(=O)[C@@H]2c3ccccc3C(=O)N2Cc2ccccc2)N=N1 2325900112 LDUHKRWFVWDTHG-QFIPXVFZSA-N 443.507 2.582 30 50 IFEA CNC(=O)[C@H]1CC(=O)N(Cc2ccc(OC)c(OC)c2)/C(=N/c2ccc(OC)cc2)S1 13153531 XMLZOBJBMAEUEF-MAVBTGMRSA-N 443.525 2.980 30 50 IFEA CC/C(C)=N\OC(=O)[C@@H]1[C@]2(C#N)C(=N)NC(O/N=C(\C)CC)(O/N=C(\C)CC)[C@]12C#N 1848443976 OBIYNLZSQMYIHU-HWEUEKRJSA-N 429.481 2.805 30 50 IFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1F 4787838 LBNHQZSYZAQARQ-QHLBDZCJSA-N 431.460 2.628 30 50 IFEA Cc1nc(N2CCC3(CCc4c(O)nc(N5CCOCC5)nc43)CC2)c(C#N)c(C)c1C 1857722834 PHBNORHFNVELSO-UHFFFAOYSA-N 434.544 2.695 30 50 IFEA C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)NCc2ccccc2OC)c1=O 14968611 QLIUDSIEDCQWLQ-UHFFFAOYSA-N 435.480 2.652 30 50 IFEA C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(C[C@@H]2CCCO2)C1=O 2276090 NFBBLOXAROHAIQ-HNDQUVLASA-N 442.566 2.981 30 50 IFEA C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CCCOC)C1=O 2282936 HCSHJRANYKGVHV-QINSGFPZSA-N 430.555 2.839 30 50 IFEA COc1cccc(CN2CCN(Cc3ccc(C#CC(C)(C)O)s3)C[C@H]2CCO)c1 36385811 HFJZWTDVGAUZDA-HXUWFJFHSA-N 428.598 2.948 30 50 IFEA CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)c(Cl)c2)[C@@H](C(N)=O)N2C=C(C(C)=O)C=C[C@H]21 245247231 SHYFJMRMOTUTMX-NYUBLWNDSA-N 448.306 2.731 30 50 IFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(O)cc1 19638075 ZXAAUXRFUHPKIQ-VIZZQPHQSA-N 443.496 2.585 30 50 IFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)cc1 35898404 ZXAAUXRFUHPKIQ-YHBQJITHSA-N 443.496 2.585 30 50 IFEA C[C@@H]1CCc2c(sc(NC(=O)CN(C)[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3O)c2C#N)C1 253417728 CVMUNJCEUORLFV-COXVUDFISA-N 448.589 2.595 30 50 IFEA CCc1ccc([C@H](C#N)N(C)C(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1 408516999 JRLLAESYDZDUEL-FQEVSTJZSA-N 444.557 2.978 30 50 IFEA N#Cc1ccccc1NC(=O)C(=O)NC[C@H](c1cccnc1)N1CCc2ccccc2C1 20902073 CXXPFSDOKMTLMB-HSZRJFAPSA-N 425.492 2.808 30 50 IFEA O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl)[C@H]1CCCO1 245327368 OVKZVYYHRRGHMQ-PZRAAZOCSA-N 435.354 2.774 30 50 IFEA C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C(=O)NC1=S 1153030 QIGDQLKBRVOXKJ-CPNJWEJPSA-N 435.505 2.825 30 50 IFEA C#CCN1C(=O)[C@](O)(CC(=O)c2ccccc2[N+](=O)[O-])c2cc(Br)ccc21 1064663 OFRPCSDPGJIGJL-IBGZPJMESA-N 429.226 2.798 30 50 IFEA C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H](NCc1ccc(C)c(F)c1)C2 14537572 LEGSYMJZXUCXQI-LJQANCHMSA-N 425.552 2.551 30 50 IFEA C=CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(N3CCOCC3)nn2)cc1 65364362 SZNKMCIOCQYDLR-LJQANCHMSA-N 446.511 2.846 30 50 IFEA COc1cc(OC)c(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1Br 245309470 DLNHTZDDFLKBTB-BWGWNULDSA-N 431.286 2.853 30 50 IFEA C=CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]1[C@H]1CCCN12 248180326 YDQQYFHSOXIFBE-QILISPFLSA-N 427.504 2.694 30 50 IFEA C(#CCN1CCN(CCc2ccccc2)CC1)CN1CCN(CCc2ccccc2)CC1 170607363 VSBNANZKFPZGFK-UHFFFAOYSA-N 430.640 2.710 30 50 IFEA N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cc2ccnc(Cl)c2F)c1 1875350493 PJDFLQHZBAYJQQ-UHFFFAOYSA-N 432.658 2.556 30 50 IFEA C/C(=N\NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1cccc(NC(=O)c2cc(C)on2)c1 19637901 NYJMXYKGZGDLPH-FYJGNVAPSA-N 443.441 2.846 30 50 IFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)o3)c(=O)n2[C@@H]1c1cccs1 2678659 JYZLQKMRRQTCJE-QIPHDZALSA-N 426.519 2.927 30 50 IFEA C=CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]1[C@H]1CCCN12 14944827 UWZWMUVFZUQWAW-QILISPFLSA-N 443.503 2.707 30 50 IFEA CC1(C)C[C@@H](C(=O)N=[S@@]2(=O)CCCN(c3ccc(C#N)cc3[N+](=O)[O-])CC2)CCO1 2332238764 KOOZXTWPAIGTBU-BEIWTESXSA-N 434.518 2.876 30 50 IFEA CCOC(=O)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(c1nc(C)cc(C)c1C#N)C2 1857699162 PXYGQWMLZKOCEN-YOSAUDMPSA-N 426.561 2.831 30 50 IFEA N#Cc1ccccc1NC(=O)Cn1cnc2ccc(I)cc2c1=O 624874 DGQNUTAIKREQII-UHFFFAOYSA-N 430.205 2.511 30 50 IFEA C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NCC(=O)N(C)CC)ccc1Cl 170599868 LODWNSULQWSICI-UHFFFAOYSA-N 449.960 2.929 30 50 IFEA CC(C)(C)OC(=O)N1CCN(CCOc2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1 169984537 KALRAQLMNAJDJR-UHFFFAOYSA-N 432.370 2.917 30 50 IFEA CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@@]21C 71766924 BVUMWMSJZHOLBQ-CBOJUQFSSA-N 442.508 2.619 30 50 IFEA O=C(CCN=C1NS(=O)(=O)c2ccccc21)OCC(=O)c1cc2ccccc2s1 1875338521 ADTARKYKMULGIX-UHFFFAOYSA-N 428.491 2.756 30 50 IFEA O=C(O)C[C@H]1S/C(=N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2)NC1=O 16115718 OYIMHYGADNRFBL-SBUZPKSBSA-N 431.857 2.955 30 50 IFEA Cc1c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)cnn1-c1ccccc1 8899489 YFGCULFQZCEZSM-NRFANRHFSA-N 431.496 2.716 30 50 IFEA COC(=O)c1cccc(S(=O)(=O)Nc2nn(-c3ccc(C#N)cc3F)cc2C#N)c1C 170617385 QNYOLOZSJJCWJJ-UHFFFAOYSA-N 439.428 2.651 30 50 IFEA COc1cccc(/C=C2\Oc3cc(OCC(=O)NCCn4ccnc4)ccc3C2=O)c1OC 263584854 BPHAFLVESJQOKA-MTJSOVHGSA-N 449.463 2.712 30 50 IFEA biogenic C=CCN1C(=O)/C(=C2\SC(=S)N(CC(=O)O)C2=O)c2cc(Br)ccc21 12343760 OBNZDWAVFQVBBO-SEYXRHQNSA-N 439.312 2.638 30 50 IFEA O=[N+]([O-])c1cc2c(cc1/C=N/Nc1nc3nonc3nc1Nc1ccccc1F)OCO2 16133990 OGDZYKXQGYBAPF-IFRROFPPSA-N 438.335 2.978 30 50 IFEA O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O)[C@H]1C=C[C@H]2C12CC2 101844985 NTXWQPVPXPLLPV-HZYLVERTSA-N 432.230 2.594 30 50 IFEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N3CCN[C@H](CC)C3)nc2c1=O 72473761 DGYWYGPDXQRHGF-OAHLLOKOSA-N 425.920 2.826 30 50 IFEA C#CC[C@@]1(C(=O)NC[C@H](c2ccccc2)N2CCOCC2)CCCN1C(=O)OC(C)(C)C 390832955 DQIARHMJGLOLSF-BWKNWUBXSA-N 441.572 2.969 30 50 IFEA C=CCC1(CC=C)CCCN1C(=O)C[C@@H]1C(=O)NCCN1Cc1cc(OC)cc(OC)c1 12581430 FBNLVOUVLZBULW-JOCHJYFZSA-N 441.572 2.908 30 50 IFEA Cc1cc(C)n(Cc2ccc(C(=O)[C@H](C#N)c3nc(N)nc(=Nc4ccccc4)[nH]3)cc2)n1 488210578 RJMJTRAHVPFKDC-FQEVSTJZSA-N 438.495 2.971 30 50 IFEA N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cs2)sc2c1CCCC2 2902459 DFWFMBASKNEAMM-UHFFFAOYSA-N 437.568 2.833 30 50 IFEA CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](OC(C)=O)C[C@@]21C 252679172 IZCYHZAQYDURFA-ZQIQKMJESA-N 446.540 2.923 30 50 IFEA Cc1nnnn1-c1cccc(N=C(O)N2CCOC[C@@H]2c2nc(-c3cccs3)no2)c1 328596677 ONLWOFQUSZOJMO-OAHLLOKOSA-N 438.473 2.701 30 50 IFEA CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45CC4(CC[C@]5(C)[C@@H]3CC[C@@]21C)OCCO4 1772491945 LSTFSOPGALLTSJ-UVJZASBASA-N 448.556 2.767 30 50 IFEA N#Cc1cc(S(=O)(=O)Nc2ccccc2CN2CCC[C@H](C(N)=O)C2)ccc1Cl 170617470 LEKMGXGYOPTTPG-HNNXBMFYSA-N 432.933 2.710 30 50 IFEA CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3C[C@H](OC(C)=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 254443499 OTJRAKWLHKLUFY-PCLOBDJFSA-N 446.540 2.923 30 50 IFEA COC[C@@H](C)CN1C(=O)[C@H](CC(=O)Nc2cnccn2)S/C1=N\c1ccccc1F 1875252187 IBYJNKJKBNJVGC-HRFWKAMBSA-N 431.493 2.859 30 50 IFEA C[C@]1(C(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)OCCc2ccccc21 1875350516 QGHCEANFILCQOX-SFHVURJKSA-N 435.299 2.614 30 50 IFEA CN1C(=O)/C(=C2\SC(=S)N(/N=C/c3cc([N+](=O)[O-])ccc3O)C2=O)c2ccccc21 38170118 LCLJIAZKZOLOPW-OCNRXDGOSA-N 440.462 2.882 30 50 IFEA C#CCCC1(CCC(=O)N2CCn3c(nnc3-c3cncc(Br)c3)C2)N=N1 2325894830 RYFKUPOVDVQZEE-UHFFFAOYSA-N 428.294 2.801 30 50 IFEA C[C@H]1CN(c2nc(Sc3ccc(C#N)cn3)nc(N3C[C@@H](C)O[C@H](C)C3)n2)C[C@@H](C)O1 1875391194 UDIKQDXWOJSBOH-FPCVCCKLSA-N 441.561 2.517 30 50 IFEA C=CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C[C@@H]2CCCO2)C1=O 1904406 DWKYRZLNAXBYHW-WZMONFQBSA-N 428.539 2.673 30 50 IFEA CC(=O)O[C@@H]1CC[C@]2(C#N)[C@H]3CC[C@]4(C)[C@H]([C@@H]5C=CC(=O)O5)CC[C@]4(O)[C@@H]3CC[C@@]2(O)C1 253981769 SHENECVDVUHQOP-ZLVSZLQRSA-N 443.540 2.792 30 50 IFEA CC(C)(O)C#Cc1cccc(C(=O)N2CCC[C@H](CNS(=O)(=O)c3cccs3)C2)c1 12579716 WKERVAOEEQVJOR-GOSISDBHSA-N 446.594 2.701 30 50 IFEA COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 12619372 UBWCBXSAHNUFGW-FQEVSTJZSA-N 426.469 2.589 30 50 IFEA COc1ccc(C(O)=Nc2ncc(CCO)s2)cc1S(=O)(=O)NC1CCCC1 328591854 WGUTXVCQKRTPCT-UHFFFAOYSA-N 425.532 2.544 30 50 IFEA CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](OC(C)=O)C[C@@]21C 1772491625 NTDDKQGHIJOKSN-JJVOIJNMSA-N 444.524 2.699 30 50 IFEA COC[C@H](CN1C(=O)[C@H](CC(=O)NCC(F)(F)F)S/C1=N/c1cccc(C)c1)OC 1875265343 GSJJXHSXTIEHIL-QKEBFPIESA-N 447.479 2.657 30 50 IFEA C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C(=O)c3ccc(NC(C)=O)cc3)CC2)C1=O 11788413 GFFULFULRHPLNK-HSZRJFAPSA-N 426.517 2.774 30 50 IFEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(F)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 16732030 QQQZOBGSVUUNAT-SFHVURJKSA-N 430.388 2.967 30 50 IFEA CC(=O)O[C@@H](C)C(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C 257356303 HHPZZKDXAFJLOH-LVVQKLKRSA-N 434.504 2.609 30 50 IFEA C[C@H](Oc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 245327811 RMGWVPUCEBTLGP-XTMUBWPTSA-N 448.541 2.890 30 50 IFEA C=CCN1CC[C@@H](N(C)C(=O)Nc2ccc(N3CCOCC3)cc2C(F)(F)F)C1=O 253425704 DOCJKZZPRSPESP-QGZVFWFLSA-N 426.439 2.793 30 50 IFEA COc1ccccc1C/C(O)=N/CCS(=O)(=O)CC/N=C(/O)Cc1ccccc1OC 328589985 RUNYBRLOYGEZTM-UHFFFAOYSA-N 448.541 2.817 30 50 IFEA C#CCOC1CCN(C(=O)CC2(CC(=O)N3CCC(OCC#C)CC3)CCCCC2)CC1 2325726354 TUPWTRLMJSBENR-UHFFFAOYSA-N 442.600 2.999 30 50 IFEA CCOC(=O)c1ccc(C[C@H]2S/C(=N/N=C/c3cccc([N+](=O)[O-])c3)NC2=O)cc1 12125002 QWOJNKJDLMBBHP-KKJJZKEWSA-N 426.454 2.936 30 50 IFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(O)c1 19638130 BUWLAXHFOIPNJY-VIZZQPHQSA-N 443.496 2.585 30 50 IFEA Cc1ccc(S(=O)(=O)N/N=C2\C(=O)N(CC(=O)Nc3ccccc3)c3ccccc32)cc1 821928 HBHLBVHNWBMPRC-LVWGJNHUSA-N 448.504 2.663 30 50 IFEA C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)c1=O 14987156 MDUJLSJTYHUIQO-HXUWFJFHSA-N 448.567 2.884 30 50 IFEA 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)c1O 252428525 JURNQTMTOUVBQE-CNCDPAPKSA-N 431.286 2.940 30 50 IFEA CC/N=C(\S)N(Cc1ccc2c(c1)OCO2)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O 13482988 CGLMCDUCNVKHEK-MRXNPFEDSA-N 429.473 2.994 30 50 IFEA COc1ccc(N2/C(=N/C(=O)[C@H](C)Oc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 245326360 JOUVMXMFQXLNKZ-MEWGFUKLSA-N 446.550 2.764 30 50 IFEA COc1ccc(/C(C)=N/NC(=N)S[C@H]2CC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1 16667304 GPZOSOOKYCEUKD-QQZPLFJDSA-N 441.469 2.917 30 50 IFEA CN1CC(=O)Nc2cc(C(=O)OC[C@H](C#N)Cc3cc(Br)ccc3F)cnc21 2325823749 CSGIEADOCBPLNZ-NSHDSACASA-N 447.264 2.911 30 50 IFEA COc1ccc(/N=C(/S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(OC)c1 8682763 YBIAJRXLECDNJH-UHFFFAOYSA-N 437.543 2.754 30 50 IFEA C#CCCC1(CCC(=O)N=c2nc([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)[nH]n2C)N=N1 2325894814 QSXLKNVZSVCQCX-OAHLLOKOSA-N 429.525 2.646 30 50 IFEA COc1ccc(/C(N)=N/OC(=O)c2ccc(I)cc2)cc1OC 8738774 OWOSHKJVOXFWIG-UHFFFAOYSA-N 426.210 2.786 30 50 IFEA C=CCNc1nc2ccc(C)cn2c(=O)c1/C=C1/SC(=S)N(C[C@H]2CCCO2)C1=O 16247066 KAAMLGIDDFLGRS-DWKHYPNZSA-N 442.566 2.981 30 50 IFEA C/N=C1/S[C@H](CC(=O)Nc2ccccc2F)C(=O)N1/N=C/c1ccc(O)c(OC)c1 253424139 AYDHTSYTLFUMCN-FEEOWNMHSA-N 430.461 2.832 30 50 IFEA COc1cc(/C=N/n2c(S)nnc2COc2ccccc2)cc(OC)c1OC(C)=O 1475900 HLPVCJQRFDJRKM-SRZZPIQSSA-N 428.470 2.971 30 50 IFEA O=C1[C@H]2[C@H](C(=O)N1/N=C/c1cc([N+](=O)[O-])cc(Br)c1O)[C@H]1C=C[C@H]2C12CC2 245226526 AJMWEPXBNKCDAT-SRIJDBCBSA-N 432.230 2.594 30 50 IFEA C=CCn1c(-c2ccccc2F)nnc1S(=O)(=O)CC(=O)N(C1CC1)[C@H](C)C1CC1 170617094 NSEBXCBOLYAOOE-CQSZACIVSA-N 432.521 2.833 30 50 IFEA C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 252694703 OPYGUEHXILVUGD-OVGXGJQQSA-N 438.568 2.794 30 50 IFEA biogenic COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1F 16731263 DLSBAQFZQBJVEV-IBGZPJMESA-N 443.431 2.882 30 50 IFEA COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1 20057387 WJFAHCGEFXIFKR-NRFANRHFSA-N 440.471 2.745 30 50 IFEA CC(=O)N1CCN(CCNC=C2C(=O)CC(c3ccc(C(C)(C)C)cc3)CC2=O)CC1 100424907 VQSPOKCQBQECGH-UHFFFAOYSA-N 425.573 2.637 30 50 IFEA CCC(=O)O[C@@H]1C[C@@]2(C)[C@H](C[C@@H](C)[C@]2(O)C(=O)CO)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@]21F 253534200 OUCYFHOXWKSTGO-FFTOTWCYSA-N 448.531 2.857 30 50 IFEA Cc1cccc(/N=C2\S[C@H](CC(=O)Nc3cnccn3)C(=O)N2CCC(C)(C)O)c1 1875262323 NSALZQQXUBQDEW-UVPKWBSNSA-N 427.530 2.906 30 50 IFEA C=CC[C@@H](NC(=O)c1ccc(Cl)c(-c2cn([C@@H]3CCCN(CC)C3=O)nn2)c1)C(=O)O 1875354098 QWMXAJZEICKVDE-SJLPKXTDSA-N 445.907 2.541 30 50 IFEA CCC(=O)O[C@@H]1C[C@@]2(C)[C@H](C[C@@H](C)[C@]2(O)C(=O)CO)[C@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@]12F 253534201 OUCYFHOXWKSTGO-FVDDYABASA-N 448.531 2.857 30 50 IFEA CCOC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C 254045584 MGGJLUDZHXFKCV-HTYWXWAWSA-N 434.529 2.962 30 50 IFEA O=C(O)c1cccc(NC(=O)[C@@H]2C[C@H](S)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)c1 21301408 RTQKWWOSWDCUMA-IRXDYDNUSA-N 445.453 2.941 30 50 IFEA COc1cc(OC)cc(-c2nc(=NCCCc3nn(-c4ccccc4)c(N)c3C#N)o[nH]2)c1 1875351561 ALMCMQDSDKKQON-UHFFFAOYSA-N 445.483 2.860 30 50 IFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(F)c1 4787762 AVWUQCUEXPVDKZ-LLSQANQASA-N 431.460 2.628 30 50 IFEA O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 8871836 AUHMLEYNFMCQIT-HXUWFJFHSA-N 437.452 2.505 30 50 IFEA C#Cc1cc(C=O)cc(CN2CCN(C(=O)c3cccnc3-c3cnn(C)c3)[C@@H](C)C2)c1 1875376275 QXEGCKFQCZVDOE-SFHVURJKSA-N 427.508 2.622 30 50 IFEA CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Cl)ccc1OCC(=O)OC 804371 HMDVLCUPXKOQCO-KRWDZBQOSA-N 435.860 2.746 30 50 IFEA COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc2[nH]c(B3OC(C)(C)C(C)(C)O3)cc12 1772572684 YZVXBOPHSSQBGG-UHFFFAOYSA-N 427.115 2.553 30 50 IFEA N#CCCc1c(-c2ccccc2)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]c1=O 10385524 CRXZEBINMFUECN-UHFFFAOYSA-N 443.507 2.944 30 50 IFEA CN1C[C@H](COc2ccc3c(c2)CCOC32CCN(c3ccc(C#N)cn3)CC2)CC1=O 1857677870 PIJKCCVTMWJMEH-LJQANCHMSA-N 432.524 2.879 30 50 IFEA C/C(C/C(C)=N/NS(=O)(=O)c1ccc(C)cc1)=N\NS(=O)(=O)c1ccc(C)cc1 8627868 CQGQHFJZJRDEGY-NWILIBCHSA-N 436.559 2.702 30 50 IFEA C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)O)c(OC)c2)C1=O 2988442 BZJWCGWVYORATK-KPKJPENVSA-N 426.244 2.591 30 50 IFEA CCCCCCn1c(N/N=C(/C)c2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C 5295734 FVUICIQYIXUQBV-QRVIBDJDSA-N 427.465 2.748 30 50 IFEA CCCCCCCCOC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)NC 64858507 OUTYDBKAYFQMHA-QGZVFWFLSA-O 427.499 2.928 30 50 IFEA in-vitro C#CC[C@@]1(C(=O)NC[C@@H](c2ccccc2)N2CCOCC2)CCCN1C(=O)OC(C)(C)C 390832956 DQIARHMJGLOLSF-OFVILXPXSA-N 441.572 2.969 30 50 IFEA C=CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]1[C@@H]1CCCN12 14944823 UWZWMUVFZUQWAW-YGWSKSRPSA-N 443.503 2.707 30 50 IFEA N#Cc1ccc(S(=O)(=O)N2CCC(c3nc(Cc4cnc(C5CC5)o4)no3)CC2)cc1 2325850448 ZDPIHPUXEKRSTK-UHFFFAOYSA-N 439.497 2.966 30 50 IFEA CN(C)c1nc(N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)nc(Nc2ccc(F)cc2)n1 13881966 XTJDASVBPACCCN-ZVBGSRNCSA-N 440.395 2.903 30 50 IFEA C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H](NCCc1ccc(Cl)cc1)C2 14741544 ACBBRJFILUGUMO-FQEVSTJZSA-N 442.007 2.800 30 50 IFEA C=CCN1C/C(=c2\sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)c2ccccc21 32690916 FVKXMZAERCNEMY-LVZFUZTISA-N 430.489 2.667 30 50 IFEA C=CC[C@@H](NC(=O)c1ccc(Cl)c(-c2cn([C@H]3CCCN(CC)C3=O)nn2)c1)C(=O)O 1875354096 QWMXAJZEICKVDE-AEFFLSMTSA-N 445.907 2.541 30 50 IFEA COc1ccc(N2C(=O)C[C@H](SC(=N)N/N=C/c3cccc([N+](=O)[O-])c3)C2=O)cc1 100445254 HFJNLHHTWHNPDV-XYHOIZSOSA-N 427.442 2.527 30 50 IFEA CCO[C@@H]1O[C@H]([C@@H]2CCC(C)(C)C2)[C@@H](OS(C)(=O)=O)[C@H]1NC(=O)c1ccccc1 257347141 VJNPFHBGYKJSRT-YFYQMDMQSA-N 425.547 2.718 30 50 IFEA CCC[C@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 4097286 VOVIALXJUBGFJZ-AMTWPJRWSA-N 430.541 2.717 30 50 IFEA biogenic,fda C#CCCC1(CCC(=O)NS(=O)(=O)c2ccc(C(=O)OC)c(C(F)(F)F)c2)N=N1 2325900740 HXLZBSRJUVZKKU-UHFFFAOYSA-N 431.392 2.653 30 50 IFEA CC(=O)OCC(=O)[C@@]12N=C(C)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 4212809 FBHSPRKOSMHSIF-GRMWVWQJSA-N 441.524 2.563 30 50 IFEA biogenic,fda COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)c1OC 19956928 IWAGJXWGWFCJOC-IBGZPJMESA-N 428.460 2.983 30 50 IFEA N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)[C@@H]2COc3ccc(Cl)cc32)c1 1875263290 HBDMMBYYBGYKEU-CQSZACIVSA-N 441.690 2.955 30 50 IFEA Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)c1 6530911 STUOVAWBURPGQZ-JOCHJYFZSA-N 435.524 2.999 30 50 IFEA COCCOc1ccc(-n2nc(C)c(C(=O)Nc3nc4ccc(C#N)cc4n3C)n2)cc1 2325729509 VKVHLNJSXIOILI-UHFFFAOYSA-N 431.456 2.612 30 50 IFEA CCOc1ccccc1/C=N/N=C(/c1cccc([N+](=O)[O-])c1)C12CN3CN(CN(C3)C1)C2 19318849 FYAFHGHWFADSBK-MOUWLSRQSA-N 434.500 2.622 30 50 IFEA COC[C@@H](C)NC(=O)[C@@H](C#N)/C(=N/Cc1ccccc1)NCCc1nc(C)c(C)s1 225506400 ZCZJTUKOINYTMF-BEFAXECRSA-N 427.574 2.782 30 50 IFEA C[C@]12CC[C@H]3[C@H](CC[C@@H]4C[C@H](O[N+](=O)[O-])CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 253501685 RJAUVGPQRJIERL-SBBCQNOISA-N 433.501 2.999 30 50 IFEA Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O 72317283 ZIAOVIPSKUPPQW-UHFFFAOYSA-N 425.754 2.655 30 50 IFEA investigational N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)[C@H]2COC[C@@H]2c2ccccc2)c1 1875350324 IKZBMSXCVYTUJL-SJORKVTESA-N 435.299 2.556 30 50 IFEA Cn1ncnc1-c1cccc(Nc2cccc(N3CC[C@H](Oc4cnccc4C#N)C3)n2)c1 408525694 VHEICRNQRGFEAC-FQEVSTJZSA-N 438.495 3.545 30 50 IFEA C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H](NCc1ccc(Cl)cc1)C2 14537837 DPEJSTQIIUIWKD-IBGZPJMESA-N 427.980 2.757 30 50 IFEA C=CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(N3CCOCC3)nn2)cc1 65364363 SZNKMCIOCQYDLR-IBGZPJMESA-N 446.511 2.846 30 50 IFEA C[C@H](C1CC1)N1C(=O)[C@@H](CC(=O)NCCCN(C)C)S/C1=N\c1ccccc1C#N 1875260303 FQRLVOGERDZBOH-DKSCOBRASA-N 427.574 2.746 30 50 IFEA N#CCOc1ccc(Br)cc1[C@H]1NC(=S)NC(c2ccccc2)=C1C(N)=O 16382471 QPRDIWURQHRHOG-QGZVFWFLSA-N 443.326 2.767 30 50 IFEA CC1(C)CC(=O)C(=CNCCN2CCN(C(=S)Nc3ccc(F)cc3)CC2)C(=O)C1 100564455 NRTYTPNDCLRFKH-UHFFFAOYSA-N 432.565 2.572 30 50 IFEA CCCCC12CN3CCN(CC(C3)C1=N/N=C1\C3CN4CCN(C3)CC1(CCCC)C4)C2 252327536 PDAAVCPESIAHIB-BCYWNMDCSA-N 440.680 2.659 30 50 IFEA C=CCn1c(=O)c(C(=O)NCCc2ccc(OC)cc2)c(O)c2cc(OC)c(OC)cc21 170624610 XADLXHURPWXPRA-UHFFFAOYSA-N 438.480 2.891 30 50 IFEA COC(=O)CC1(NC(=O)C(O)=Nc2ccnn2Cc2cccc(OC)c2OC)CCCC1 328596579 DSZNXEYKFAMGSJ-UHFFFAOYSA-N 444.488 2.529 30 50 IFEA C=CCOc1cc(Br)c(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OC 2797261 NTRGMRGEHKYRRR-UHFFFAOYSA-N 425.304 2.621 30 50 IFEA C#CCOc1ccc(F)cc1NC(=O)c1cc(-c2ccccc2)n2cnc(C(N)=O)c2n1 1875350600 TYSIUWUQHFZJME-UHFFFAOYSA-N 429.411 2.899 30 50 IFEA 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)c1O 252428527 JURNQTMTOUVBQE-XYWXULQOSA-N 431.286 2.940 30 50 IFEA C=CCON1C(=O)[C@@H]2[C@H]3O[C@@H]([C@@H]2C1=O)[C@H]1[C@@H]3[C@@]2(Cl)C[C@@]1(Cl)C(Cl)=C2Cl 239377997 OKNFXNYDKGQOCR-XUJOQLRTSA-N 425.095 2.780 30 50 IFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)o3)c(=O)n2[C@H]1c1cccs1 2678661 JYZLQKMRRQTCJE-FYXHJSOBSA-N 426.519 2.927 30 50 IFEA C#CC(C)(C)NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 2812395 NCXOETFVCKZQFB-UHFFFAOYSA-N 430.526 2.736 30 50 IFEA C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 2877152 RDNQEQNFOSBTCV-UHFFFAOYSA-N 427.442 2.870 30 50 IFEA Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@]23C(=O)N(C)c2ccccc23)cc1 1118461 MARHQSLRVKXPRV-GKVSMKOHSA-N 432.476 2.883 30 50 IFEA N/C(=N\OC(=O)Cc1ccccc1[N+](=O)[O-])c1ccc(I)cc1 16447813 DUSADKPUVWCVEY-UHFFFAOYSA-N 425.182 2.606 30 50 IFEA O=C(CN1CC2C[C@H]3CC1C[C@@H](C2)C3)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 170597386 NMYNXIASRXUBOM-GIOYIUAESA-N 430.574 2.606 30 50 IFEA O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc([N+](=O)[O-])c1)c1cccs1 19884197 TXUUJIWSPQTMGH-SFHVURJKSA-N 443.481 2.567 30 50 IFEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(O)c(OC)c1 9334137 UAOHXBOSFHVUFC-FQEVSTJZSA-N 427.453 2.943 30 50 IFEA Cc1cccc(/N=C2\S[C@@H](CC(=O)Nc3cnccn3)C(=O)N2CCC(C)(C)O)c1 1875262322 NSALZQQXUBQDEW-GFDWPABASA-N 427.530 2.906 30 50 IFEA CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)c(Cl)c2)[C@@H](C(N)=O)N2C=C(C(C)=O)C=C[C@@H]21 245247233 SHYFJMRMOTUTMX-WIRSXHRWSA-N 448.306 2.731 30 50 IFEA C[C@](O)(CS(=O)(=O)c1cccc(F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 139070217 JNUHKUUHIXCACT-KRWDZBQOSA-N 430.379 2.880 30 50 IFEA in-vitro C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCc1cc(F)c(F)c(F)c1)C2 14745903 FXBRONKASJWNKR-HNNXBMFYSA-N 434.462 2.606 30 50 IFEA CCOC(=O)c1ccc(C[C@@H]2S/C(=N/N=C/c3cccc([N+](=O)[O-])c3)NC2=O)cc1 12124996 QWOJNKJDLMBBHP-RHLNUJDMSA-N 426.454 2.936 30 50 IFEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1 33834388 HINJDGKTYIISTG-ZQBYOIRZSA-N 443.496 2.967 30 50 IFEA COC(=O)c1ccn(CSc2nncn2/N=C/c2cc(Br)cs2)n1 2733751 PYYSUIQPSFMOOU-FZSIALSZSA-N 427.309 2.717 30 50 IFEA COc1ccc(/C(C)=N/N=C2/NC(=O)[C@H](CC(=O)Nc3cccc([N+](=O)[O-])c3)S2)cc1 12378815 HQIXMDJPAQTRTI-FZJZADEZSA-N 441.469 2.944 30 50 IFEA Cc1cc(N2CCN(c3nc4c(c(C#N)c3C#N)CCCCCC4)CC2)n2ncnc2n1 225455320 ZANUKKCXWQBCHE-UHFFFAOYSA-N 427.516 2.557 30 50 IFEA COc1cc(OC)c(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1Br 239038562 DLNHTZDDFLKBTB-BTHOMQSPSA-N 431.286 2.853 30 50 IFEA Cn1c(=O)c2c(nc(N/N=C/c3ccc(F)cc3)n2Cc2ccccc2Cl)n(C)c1=O 9057721 VJUNVWXYQWFWCK-BHGWPJFGSA-N 440.866 2.721 30 50 IFEA C=CCNc1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(C[C@@H]2CCCO2)C1=O 16732044 KAAMLGIDDFLGRS-FBKCMUNRSA-N 442.566 2.981 30 50 IFEA COc1cc(OC)c(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1Br 239038561 DLNHTZDDFLKBTB-RDXDGJJNSA-N 431.286 2.853 30 50 IFEA Cc1ccc(NC(=O)C(O)=Nc2ccnn2[C@H](C)C2CC2)cc1C(=O)N1CCOCC1 328596673 OJOWDNJRHMXQRW-OAHLLOKOSA-N 425.489 2.862 30 50 IFEA 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)c1O 252428528 JURNQTMTOUVBQE-YNWDXHNHSA-N 431.286 2.940 30 50 IFEA C[S@](=O)(=NC(=O)CCc1ccc(F)cc1)C1CCN(C(=O)c2cccc(C#N)n2)CC1 2325886360 QWMXJTXAQMMCSB-WJOKGBTCSA-N 442.516 2.954 30 50 IFEA C=CCOc1cc(Br)c(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc1OC 2996346 TXMITJIXZIMBOC-XYOKQWHBSA-N 437.315 2.835 30 50 IFEA C=CCN(Cc1ccccc1F)C(=O)[C@H]1CN(Cc2nc(O)c3ccccc3n2)CCO1 461890470 PWLAWDBDOLIGLK-OAQYLSRUSA-N 436.487 2.890 30 50 IFEA Cc1cc(C(=O)O/N=C(\N)c2ccc(I)cc2)ccc1[N+](=O)[O-] 16426263 FAWWPTBWQQCZKN-UHFFFAOYSA-N 425.182 2.985 30 50 IFEA COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(CN2CCOCC2)cs1 19873852 RUFBEVKPVZABRT-GOSISDBHSA-N 432.542 2.681 30 50 IFEA C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1nnc(SCc2ccccc2)s1 2862166 URHFZWWVXRAPFM-UHFFFAOYSA-N 446.583 2.886 30 50 IFEA C=CCON1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1O[C@H]2[C@H]2[C@H]1[C@@]1(Cl)C[C@@]2(Cl)C(Cl)=C1Cl 239377996 OKNFXNYDKGQOCR-DIGUAEBXSA-N 425.095 2.780 30 50 IFEA CC(C)(O)C#Cc1ccc(C(=O)N2CCC3(CC2)OCCc2sc(C(=O)O)cc23)o1 1857692664 OHEPYNPTCUWEDR-UHFFFAOYSA-N 429.494 2.866 30 50 IFEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1 19638205 CMYOFWFVLMKEEQ-GCKAQTDUSA-N 443.496 2.967 30 50 IFEA C=CCOC(=O)N1CCC[C@@H](NC(=O)C2(c3ccccc3)CCN(C(=O)C=C)CC2)C1 1875369310 GUNPJOULEJATHW-HXUWFJFHSA-N 425.529 2.636 30 50 IFEA COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 13120462 FWPZQDZTLOPSID-JOCHJYFZSA-N 436.508 2.996 30 50 IFEA Cc1cc(N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c2cccc([N+](=O)[O-])c2n1 302046217 YGOFCTVRTYUCPF-UHFFFAOYSA-N 437.481 2.834 30 50 IFEA C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 2879646 ZDZQDJNMKQXNCE-UHFFFAOYSA-N 439.896 2.800 30 50 IFEA CN(CC(=O)N1CCN(c2ccnc(-c3ccccc3)n2)CC1)Cc1cccc(C#N)c1 1875255527 YQHAYAFAAZANNH-UHFFFAOYSA-N 426.524 2.796 30 50 IFEA O=S(=O)(NC[C@H](Cc1ccccc1)OS(=O)(=O)c1ccccc1)c1ccccc1 3137043 GCTJXXXJIUPDOL-IBGZPJMESA-N 431.535 2.982 30 50 IFEA CCCCCCCCn1c(N/N=C2\C(=O)Nc3ccccc32)nc2c1c(=O)[nH]c(=O)n2C 102296343 VIVSQGLAXMDHRG-UHFFFAOYSA-N 437.504 2.552 30 50 IFEA CN1C[C@@H](COc2ccc3c(c2)CCOC32CCN(c3ccc(C#N)cn3)CC2)CC1=O 1857677869 PIJKCCVTMWJMEH-IBGZPJMESA-N 432.524 2.879 30 50 IFEA COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 9354978 LSTKDCGILSNOHE-OAQYLSRUSA-N 440.471 2.745 30 50 IFEA COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(=O)[nH]c(O)c32)cc(OC)c1OC 18283802 SRNHKDNMPLHNHG-HNNXBMFYSA-N 427.457 2.702 30 50 IFEA biogenic,in-vitro COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCN(C)C)cc1 20119900 VHCASVUWSDYUST-NRFANRHFSA-N 440.496 2.852 30 50 IFEA COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)c1 20029238 BSYAOPWQBQADSM-IBGZPJMESA-N 428.510 2.667 30 50 IFEA CCOCCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=N\O 100250261 QAWKINVAGVMLOC-ZPHPHTNESA-N 446.328 2.812 30 50 IFEA CCCCCCCCCCCCCCCCCCNC(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO 101360526 NXLFPCFLIXFFRH-LDVJMBRRSA-N 447.657 2.800 30 50 IFEA C=CCN1C(=O)/C(=C/c2c(NC[C@@H]3CCCO3)nc3ccccn3c2=O)SC1=S 1306922 GFSQQTRIILEMIE-WZMONFQBSA-N 428.539 2.673 30 50 IFEA C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1Cl 12342721 SAPDHGPNTSLGQO-XNTDXEJSSA-N 425.784 2.927 30 50 IFEA CO[C@H](C/N=C(/O)OC(C)(C)C)C(O)=Nc1cccc(C(=O)N2CCC[C@H](CO)C2)c1 328596324 GNVHJWXZGGOVOS-MAUKXSAKSA-N 435.521 2.863 30 50 IFEA C=CCn1c(S[C@@H](CCO)C(=O)NCc2ccco2)nc2sc3c(c2c1=O)CCC3 1802823 VZLYKWDWDDUGPC-INIZCTEOSA-N 445.566 2.885 30 50 IFEA COc1ccc(/C(C)=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3cccc([N+](=O)[O-])c3)S2)cc1 12342996 HQIXMDJPAQTRTI-UXHMZNKVSA-N 441.469 2.944 30 50 IFEA CC1CCN(c2cc(N3CCC(C)CC3)c([N+](=O)[O-])cc2/C=N/n2nnnc2N)CC1 13154902 NIECHPQJVNLILB-LPYMAVHISA-N 427.513 2.518 30 50 IFEA C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)C[N+](C)(C)C 253529585 LTNKVLZWZNPXCS-IZQHOFJTSA-N 444.592 2.844 30 50 IFEA C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)Nc1cccc(C(=O)Nc2ccccn2)c1 481276026 NSLKQWOMSXLQLC-OAHLLOKOSA-N 449.492 2.511 30 50 IFEA CC(=O)O[C@@H](C)C(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]21C 257356305 HHPZZKDXAFJLOH-RUKXWZIKSA-N 434.504 2.609 30 50 IFEA CC(NCCN1CCN(C(=S)Nc2ccccc2)CC1)=C1C(=O)CC(C)(C)CC1=O 100570312 ZUBRTNPSAFFTLT-UHFFFAOYSA-N 428.602 2.823 30 50 IFEA C#CCCC1(CCNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2F)N=N1 2325900122 LSGPDJWAQCQVSG-LJQANCHMSA-N 442.516 2.797 30 50 IFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1F 4787847 LBNHQZSYZAQARQ-OEPMTFCVSA-N 431.460 2.628 30 50 IFEA COc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC 19957411 ZWORKOLPHOEFBP-IBGZPJMESA-N 444.484 2.835 30 50 IFEA CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C 253636664 OGDQCSZNJSAJKD-QUROOZQBSA-N 436.520 2.691 30 50 IFEA N=C(N/N=C/c1ccnc2ccccc12)S[C@@H]1CC(=O)N(c2cccc(C(=O)O)c2)C1=O 19285684 PYOFBVIVYWUAKH-LLXCYVELSA-N 447.476 2.857 30 50 IFEA NC(=S)C(=NNc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N1CCOCC1 254797812 NZUXUZJOVNHZEV-UHFFFAOYSA-N 428.358 2.637 30 50 IFEA O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C1\S/C(=N/S(=O)(=O)Cc2ccccc2)N=C1O 15659921 FBKNLCBRBAGIAI-CCEZHUSRSA-N 444.450 2.847 30 50 IFEA Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)c1 20166814 AFQCJLDEGWNMLX-QFIPXVFZSA-N 435.524 2.999 30 50 IFEA O=C(COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)NCCc1ccccc1 1209514 XKPQITZXDDWCKW-KOEQRZSOSA-N 437.521 2.737 30 50 IFEA COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1 20057389 WJFAHCGEFXIFKR-OAQYLSRUSA-N 440.471 2.745 30 50 IFEA C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)C[N+](C)(C)C 245326825 LTNKVLZWZNPXCS-SRUPGKAWSA-N 444.592 2.844 30 50 IFEA Fc1ccc(Nc2nc(N/N=C/c3ccc4c(c3)OCO4)nc(N3CCOCC3)n2)cc1 8781392 IAYMMXPRFDXMRH-FSJBWODESA-N 437.435 2.766 30 50 IFEA CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](OC(C)=O)C[C@@]21C 253502213 NTDDKQGHIJOKSN-YNECCRQPSA-N 444.524 2.699 30 50 IFEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(F)c2)[C@@H]1c1cccc([N+](=O)[O-])c1 16731339 WBKAZXOGJDCHPB-SFHVURJKSA-N 430.388 2.967 30 50 IFEA C=CCNc1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(C[C@H]2CCCO2)C1=O 16732047 KAAMLGIDDFLGRS-KWZJRMENSA-N 442.566 2.981 30 50 IFEA COc1ccc(CN2CCN(Cc3ccc(C#CCCO)cc3)C[C@@H]2CCO)c(F)c1 20350849 KUKBPMGSSIBCHK-QHCPKHFHSA-N 426.532 2.637 30 50 IFEA COCCCNC(=O)COc1ccc2c(c1)O/C(=C\c1cccc(OC)c1OC)C2=O 263584950 CJJWLFWFTPUXSY-NDENLUEZSA-N 427.453 2.852 30 50 IFEA biogenic C[S@@](=O)(=NC(=O)CCc1ccc(F)cc1)C1CCN(C(=O)c2cccc(C#N)n2)CC1 2325886359 QWMXJTXAQMMCSB-HKBQPEDESA-N 442.516 2.954 30 50 IFEA N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)[C@H]2CCCc3scnc32)c1 1875350712 YBYGYXRTBRONJZ-LBPRGKRZSA-N 426.317 2.702 30 50 IFEA O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1cccs1 8871837 MBCVHPFSMIMELC-GOSISDBHSA-N 443.481 2.567 30 50 IFEA C=C(C)C/N=C(/N[C@@H]1CCCN(C2CCCCC2)C1)[C@@H](C#N)C(=O)Nc1ccnn1C 225505161 JKIOKOGAHVVYKD-UYAOXDASSA-N 425.581 2.860 30 50 IFEA CO[C@H](C/N=C(/O)OC(C)(C)C)C(O)=Nc1cccc(C(=O)N2CCC[C@@H](CO)C2)c1 328596323 GNVHJWXZGGOVOS-CRAIPNDOSA-N 435.521 2.863 30 50 IFEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1 33936448 CMYOFWFVLMKEEQ-ZQBYOIRZSA-N 443.496 2.967 30 50 IFEA NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1CC(=O)N1CCCC1 218507606 QFFSVRFJFVGWOM-UHFFFAOYSA-N 447.358 2.707 30 50 IFEA C=CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]1[C@@H]1CCCN12 14943765 YDQQYFHSOXIFBE-MSZDEVHKSA-N 427.504 2.694 30 50 IFEA COC(=O)C[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc(OCC(=O)O)c(OC)c1 217822664 NEKNUBHOAHVFSV-OAHLLOKOSA-N 440.404 2.697 30 50 IFEA biogenic C=C(C)COc1ccc([C@H](CC(=O)OC)c2c(O)cc(C)n(CC(=O)O)c2=O)cc1OC 217635266 VMVMULQHGQJZPO-INIZCTEOSA-N 445.468 2.605 30 50 IFEA biogenic Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccccc1Cl)n2CCOc1ccccc1 5356339 JIRZNUFCFNIFBU-YDZHTSKRSA-N 438.875 2.602 30 50 IFEA CN(C)CCN(C)C(=O)c1cccc(OC2CCN(C(=O)C#Cc3ccccc3)CC2)c1 11957550 ZZVBANCNKZJVJX-UHFFFAOYSA-N 433.552 2.742 30 50 IFEA CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](OC(C)=O)C[C@]21C 253502210 NTDDKQGHIJOKSN-CQGAPXHHSA-N 444.524 2.699 30 50 IFEA CC#CC(=O)N1CCc2c(sc(S(=O)(=O)Nc3cc(C)cc(C)c3)c2C(=O)OC)C1 14985650 WJCSKQONEARLCQ-UHFFFAOYSA-N 446.550 2.860 30 50 IFEA C[C@H]1CN(c2nc(Sc3ccc(C#N)cn3)nc(N3C[C@@H](C)O[C@H](C)C3)n2)C[C@H](C)O1 1875391196 UDIKQDXWOJSBOH-RUPPMWDTSA-N 441.561 2.517 30 50 IFEA N#CC1(NC(=O)c2cccc(S(=O)(=O)N3CCC(c4ncc[nH]4)CC3)c2)CCCC1 408525083 KFEXWSQCBAHTDD-UHFFFAOYSA-N 427.530 2.544 30 50 IFEA N#Cc1cccc([C@@H]2CN(C(=O)NCc3cccc(NC(=O)[C@@H]4CCCO4)c3)CCO2)c1 761669229 IIZTZXKZLXASPI-VXKWHMMOSA-N 434.496 2.959 30 50 IFEA CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(Cc3ccc(CO)o3)CC2)C1=O 12155693 CFHTZHHIIKESHZ-SANMLTNESA-N 449.551 2.931 30 50 IFEA N#Cc1cn(CC(=O)NC[C@@H]2Cc3ccccc3O2)c2ccc(Br)cc2c1=O 261392146 QXDVHZHRKOONGU-INIZCTEOSA-N 438.281 2.756 30 50 IFEA CSCC[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1)C(=O)O 5579304 ZIXDDEATQSBHHL-BEFAXECRSA-N 433.599 2.959 30 50 IFEA in-vitro CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 9271950 WTRKQFMQIUBUGN-SFHVURJKSA-N 443.843 2.963 30 50 IFEA C=CCC(O)(CC=C)[C@@H](C)NC(=O)Cn1cc(NC(=O)CCc2ccccc2OC)cn1 14961204 UGPUOYJIDBVRAT-GOSISDBHSA-N 440.544 2.851 30 50 IFEA N#Cc1ccc(/C=N/n2c(-c3ccc(O)c(C(N)=O)c3)cs/c2=N/C[C@H]2CCCO2)cc1 253429341 SSWRSMDSFVZTQB-COWAHFPYSA-N 447.520 2.855 30 50 IFEA CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)cc1 20057304 XJLFUGNETHAKPS-OAQYLSRUSA-N 440.496 2.897 30 50 IFEA N#C[C@H](NC(=O)[C@H]1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1)c1cccc(Cl)c1 1875363539 IGYSPNFJLDHMGB-ZWKOTPCHSA-N 448.888 2.782 30 50 IFEA C=CCOc1ccccc1CN1CCc2nnc(CNC(=O)CCc3cccnc3)n2CC1 19837916 SSBHKDQGRIGVKD-UHFFFAOYSA-N 446.555 2.545 30 50 IFEA C#CCN(Cc1cc(OC)ccc1OC[C@H](O)CN1CCC(O)CC1)C1CCCCC1 55211654 LRRMNWZJTPEIEC-HSZRJFAPSA-N 430.589 2.660 30 50 IFEA C=CCN1C(=O)/C(=C2\SC(=S)N(NC(=O)c3ccccc3O)C2=O)c2ccccc21 2286461 RNVWSAORANNGPJ-MSUUIHNZSA-N 437.502 2.841 30 50 IFEA CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](OC(C)=O)C[C@]21C 2080831740 NTDDKQGHIJOKSN-HCCFFBGWSA-N 444.524 2.699 30 50 IFEA N#Cc1ccccc1COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1Br 1206169 GKEIWUPWTKEGFA-UHFFFAOYSA-N 442.294 2.814 30 50 IFEA C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(OCC)cc1)S(C)(=O)=O 2838655 LUNLAKLASDMZFY-MRXNPFEDSA-N 445.541 2.794 30 50 IFEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(F)c2)[C@H]1c1cccc([N+](=O)[O-])c1 16731342 WBKAZXOGJDCHPB-GOSISDBHSA-N 430.388 2.967 30 50 IFEA CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](OC(C)=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C 257349532 OTJRAKWLHKLUFY-MCKPIXTESA-N 446.540 2.923 30 50 IFEA N#CCCN1CCN([C@H](CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)CC1 19770764 FHDVDIWXMYFFBW-OAQYLSRUSA-N 432.977 2.891 30 50 IFEA COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCNC(C)=O)ccc1O 9370496 LKVCXRNQCITHIE-LJQANCHMSA-N 444.871 2.769 30 50 IFEA C=CCCC(=O)N1CCc2c(sc(S(=O)(=O)NCc3ccccc3)c2C(=O)OC)C1 12457025 UEZGXRJTBQUHOP-UHFFFAOYSA-N 448.566 2.864 30 50 IFEA COc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc(F)c(C#N)c2)c(OC)c1 113561138 CESPBYKHQFWTEN-UHFFFAOYSA-N 434.474 2.962 30 50 IFEA O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O)[C@H]1C=C[C@H]2C12CC2 101844989 NTXWQPVPXPLLPV-AGQBEJPHSA-N 432.230 2.594 30 50 IFEA COC[C@@H](C)NC(=O)[C@H](C#N)/C(=N/Cc1ccccc1)NCCc1nc(C)c(C)s1 225506340 ZCZJTUKOINYTMF-DNVCBOLYSA-N 427.574 2.782 30 50 IFEA C=CCN1C(=O)/C(=C/c2c(NC[C@@H]3CCCO3)nc3c(C)cccn3c2=O)SC1=S 8779040 KXRKXTBCIBJDFY-HNDQUVLASA-N 442.566 2.981 30 50 IFEA COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(CN2CCOCC2)cs1 12402364 RUFBEVKPVZABRT-SFHVURJKSA-N 432.542 2.681 30 50 IFEA CCOC(=O)C1=C(C)N/C(=C\c2ccc(OCC(=O)NCCc3ccccc3)cc2)C1=O 19859099 IHKXCRIIPMQRID-QNGOZBTKSA-N 434.492 2.775 30 50 IFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)cc1 13482971 WQTXBCXWLFPVDC-QMIHWGKISA-N 427.497 2.798 30 50 IFEA Cc1ccc(S(=O)(=O)NC2=C([n+]3ccc(N(C)C)cc3)C(=O)c3ccccc3C2=O)cc1 11851717 ZRZLMZMIHCZDLX-UHFFFAOYSA-O 448.524 2.575 30 50 IFEA COc1cccc(CN2CCN=C(O)[C@@H]2C/C(O)=N/CCOc2cccnc2)c1OC 82056105 CFCJAHOIBHAOKV-SFHVURJKSA-N 428.489 2.665 30 50 IFEA CCc1ccc2oc(=O)cc(CN3CCN(CC(=O)Nc4cccc(C#N)c4)CC3)c2c1 20213167 GMQSDURBZYDODA-UHFFFAOYSA-N 430.508 2.983 30 50 IFEA CC(C)(C)OC(=O)N1CCN(CCOc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1 169955745 PGZDXKDNXDRWHV-UHFFFAOYSA-N 432.370 2.917 30 50 IFEA in-vitro N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)[C@@H]2COC[C@@H]2c2ccccc2)c1 1875350322 IKZBMSXCVYTUJL-IAGOWNOFSA-N 435.299 2.556 30 50 IFEA C#CCCC1(CCC(=O)N2CCC[C@H](c3n[nH]c(CNC(=O)OC(C)(C)C)n3)C2)N=N1 2325900940 OMRXALXVHWTZAF-HNNXBMFYSA-N 429.525 2.891 30 50 IFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(O)c1 33834401 BUWLAXHFOIPNJY-YHBQJITHSA-N 443.496 2.585 30 50 IFEA CCO[C@@H]1O[C@@H]([C@@H]2CCC(C)(C)C2)[C@@H](OS(C)(=O)=O)[C@H]1NC(=O)c1ccccc1 4531079 VJNPFHBGYKJSRT-PKRADWSKSA-N 425.547 2.718 30 50 IFEA CCOc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCc2ccccc2)cc1 5921139 ZKKCLNSAXNSYIZ-PCLIKHOPSA-N 446.511 2.521 30 50 IFEA CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)NO 13680273 VHCRBJFCQRNNFG-MRXNPFEDSA-N 427.320 2.924 30 50 IFEA CC1(C)CC(=O)C=C(C(=O)N2CCC3(CC2)C[C@H]3C(=O)Nc2ccc3c(c2)OCO3)O1 14882047 RKUSVIJLUMREKP-INIZCTEOSA-N 426.469 2.634 30 50 IFEA C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H](CO)NC(=O)c1ccccc1 2871567 NBAMKNGSEWOAQM-GOSISDBHSA-N 437.525 2.658 30 50 IFEA C/C(=C\c1ccccc1)[C@@H](O)/C(=N\NC(N)=S)c1nc2ccc(Cl)cc2[nH]c1=O 5316325 IWVGCKICVMOARD-IIYNDJDISA-N 427.917 2.578 30 50 IFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)cc1 35898403 ZXAAUXRFUHPKIQ-CFSSXQINSA-N 443.496 2.585 30 50 IFEA O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1cc([N+](=O)[O-])cc(Br)c1O)[C@H]1C=C[C@H]2C12CC2 245226524 AJMWEPXBNKCDAT-AGQBEJPHSA-N 432.230 2.594 30 50 IFEA C=CCOc1c(I)cc(/C=C2\NC(=S)N(CC)C2=O)cc1OC 8395872 WQZAACSEJLSZNC-WQLSENKSSA-N 444.294 2.942 30 50 IFEA COc1cc2c(cc1OC)C1(CCN(S(=O)(=O)c3ccc(C#N)cc3)CC1)OCC2 2356169717 XFPIWEBDYIJKRD-UHFFFAOYSA-N 428.510 2.828 30 50 IFEA C=CCn1c(CCCc2ccccc2)nnc1N1CCN(c2ncnc3c2cnn3C)CC1 239667356 BPSOBRXXTDWPLT-UHFFFAOYSA-N 443.559 2.643 30 50 IFEA COc1cccc(/C=C2\Oc3cc(OCC(=O)NCCn4cccn4)ccc3C2=O)c1OC 263586743 XLRUGDWGPBUHLR-BKUYFWCQSA-N 449.463 2.712 30 50 IFEA biogenic COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 13426782 LSTKDCGILSNOHE-NRFANRHFSA-N 440.471 2.745 30 50 IFEA COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)c1 20029239 BSYAOPWQBQADSM-LJQANCHMSA-N 428.510 2.667 30 50 IFEA N#Cc1c(F)cccc1S(=O)(=O)N[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 751488726 ZVLMXGPTDLCWPX-GFCCVEGCSA-N 427.379 2.800 30 50 IFEA 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)c1O 245226745 JURNQTMTOUVBQE-LFCXMHMLSA-N 431.286 2.940 30 50 IFEA COc1ccc(/C(C)=N/NC(=N)S[C@@H]2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1 100570521 YYFGROYZLUQKKX-UXHMZNKVSA-N 440.481 2.707 30 50 IFEA C[C@]12CC[C@H]3[C@H](CC[C@@H]4C[C@H](O[N+](=O)[O-])CC[C@]34C=O)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 253501682 RJAUVGPQRJIERL-FHPNRFDVSA-N 433.501 2.999 30 50 IFEA COc1cc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN(C)C)cc(OC)c1OC 9007702 OMHARKUCFOZULB-LJQANCHMSA-N 444.484 2.754 30 50 IFEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1[N+](=O)[O-] 3631494 HWWYTVYXWNZAKO-LSKLOWJMSA-N 428.441 2.771 30 50 IFEA C=CC/N=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O 2084016908 SCNQKMODOFQYOZ-CTBDWITASA-N 443.584 2.956 30 50 IFEA Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@]23C(=O)N(C)c2ccccc23)cc1 1118453 MARHQSLRVKXPRV-CRICUBBOSA-N 432.476 2.883 30 50 IFEA C=CCn1c(SCC(=O)N2CCN(C)CC2)nnc1-c1cc2cccc(OC)c2o1 19852379 JDYBGJPEBJWKBM-UHFFFAOYSA-N 427.530 2.752 30 50 IFEA C#CCN1C(=O)[C@](O)(CC(=O)c2ccc3c(c2)OCCO3)c2cc(Br)ccc21 1065065 GYIWEIGQMMHOFK-NRFANRHFSA-N 442.265 2.661 30 50 IFEA C=CCOC(=O)N1CCC[C@H](NC(=O)C2(c3ccccc3)CCN(C(=O)C=C)CC2)C1 1875369309 GUNPJOULEJATHW-FQEVSTJZSA-N 425.529 2.636 30 50 IFEA C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)N[C@H](C)c1nc(-c2cccc(F)c2)no1 464915289 XFRIERZHLUHJTH-UONOGXRCSA-N 436.451 2.519 30 50 IFEA O/N=C\c1ccc2c(c1)OCCOCCOc1cc(/C=N/O)ccc1OCCOCCO2 16133851 PEVDUNMOGWJHTL-REPVBDINSA-N 446.456 2.565 30 50 IFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(F)cc1 4766341 VQYOKPAOCCSANK-LLSQANQASA-N 431.460 2.628 30 50 IFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1 13551217 ATEXMFFOUJKCBO-NRFANRHFSA-N 440.471 2.745 30 50 IFEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccco1)c1ccc2c(c1)OCCO2 95483297 VIUJQTZMIZOEFE-FQEVSTJZSA-N 435.436 2.916 30 50 IFEA CCOC(=O)[C@@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)O[C@H](C)COC)C1 245312536 VRNMYRSDOYQESS-BRWVUGGUSA-N 440.500 2.595 30 50 IFEA C#CCOc1c(I)cc(/C=N/O)cc1I 1772491467 CPFUXBNYJUVMDL-AWNIVKPZSA-N 426.979 2.716 30 50 IFEA Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3cccc(C(C)(C)O)n3)nn2)nc(N)n1 1777699112 BUXIAWLTBSXYSW-UHFFFAOYSA-N 426.484 2.835 30 50 IFEA CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(Cc3cnn(C)c3C)CC2)C1=O 11974295 NLPLOKYQNONHQA-SANMLTNESA-N 447.583 2.887 30 50 IFEA Cc1ccc(Cn2c(N/N=C\c3ccc(Cl)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 71782636 UEPMQFZRRZUKRD-MSXFZWOLSA-N 436.903 2.890 30 50 IFEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)cc1F 8951546 LEOHYMLISDOMPQ-OAQYLSRUSA-N 439.487 2.830 30 50 IFEA C/C(=N\NC(=N)S[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O)c1ccc(F)cc1 18046075 SFLCWIISXMJGPX-IMQYADFFSA-N 428.445 2.838 30 50 IFEA O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccn1)c1cc2ccccc2o1 90530619 KSHJWNRDSDJZOJ-OAQYLSRUSA-N 433.464 2.738 30 50 IFEA C#CCN1C(=O)[C@@](O)(CC(=O)c2ccc(I)cc2)c2ccccc21 1137642 UQTMEIHDVPPJFL-LJQANCHMSA-N 431.229 2.732 30 50 IFEA O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 18043601 AUHMLEYNFMCQIT-FQEVSTJZSA-N 437.452 2.505 30 50 IFEA Cn1nc(C(F)(F)F)c(Br)c1C(=O)N1N=C(C(F)F)C[C@]1(O)C(F)F 13958228 IZSLRWMMZHTCLU-JTQLQIEISA-N 441.101 2.622 30 50 IFEA CN1CC(=O)Nc2cc(C(=O)OC[C@@H](C#N)Cc3cc(Br)ccc3F)cnc21 2325823748 CSGIEADOCBPLNZ-LLVKDONJSA-N 447.264 2.911 30 50 IFEA CC1(C)Cc2c(C#N)c(SCC(=O)Nc3nccs3)nc(N3CCOCC3)c2CO1 12384524 UYFYGUSOHAHLKB-UHFFFAOYSA-N 445.570 2.828 30 50 IFEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)c(O)c1 33936449 CMYOFWFVLMKEEQ-LIUKBUMOSA-N 443.496 2.967 30 50 IFEA O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1)[C@H]1CCCO1 245328672 WGHIYLJRVSAVDE-AYSBOSTJSA-N 435.354 2.774 30 50 IFEA COCCCn1nccc1[C@H]1OCC[C@@H]1/C(O)=N/[C@H](C)c1nnnn1-c1ccccc1 328606254 QVOSBHNUPKHLDO-AYBZRNKSSA-N 425.493 2.691 30 50 IFEA COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O 1619592 QDLHCMPXEPAAMD-QAIWCSMKSA-N 428.437 2.536 30 50 IFEA biogenic,investigational COC[C@H](C)CN1C(=O)[C@@H](CC(=O)Nc2cnccn2)S/C1=N\c1ccccc1F 1875252186 IBYJNKJKBNJVGC-HAKMUUNHSA-N 431.493 2.859 30 50 IFEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccncc1)c1ccc(F)cc1 8871735 IARIQUGALBKSSK-FQEVSTJZSA-N 425.460 2.521 30 50 IFEA C=CCn1cc(CN2CCCNC(=O)CC[C@H](c3ccccc3)CCNC(=O)C2)c(C)n1 1875241652 DKAABXOYAHXGID-QFIPXVFZSA-N 437.588 2.770 30 50 IFEA CCOC(=O)Cn1c(C)c(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c2ccccc21 245226872 QCCRIMXUURVUJL-CJKZTNLFSA-N 431.492 2.900 30 50 IFEA C=CC[C@H]1CC=C[C@H](C)N1C(=O)C[C@@]1(c2cccc(OC)c2)CC(=O)N(CCOC)C1=O 1565511441 UFZGQECWWGDJAA-JVFUWBCBSA-N 440.540 2.850 30 50 IFEA CC1(C)CC(=O)C=C(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)Nc2ccc3c(c2)OCO3)O1 14882046 RKUSVIJLUMREKP-MRXNPFEDSA-N 426.469 2.634 30 50 IFEA C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)NCc2cn3cc(C)ccc3n2)c1=O 11911571 QIHBIWMHWAYFQH-UHFFFAOYSA-N 433.512 2.765 30 50 IFEA C=CCC1(CC=C)CCCN1C(=O)C[C@@H]1C(=O)NCCN1Cc1cccc(OC)c1OC 13594097 DIYPYPPEYMSWQN-HXUWFJFHSA-N 441.572 2.908 30 50 IFEA O=C(O)C[C@H]1SC(N/N=C/c2ccccc2OC(=O)c2ccc(Cl)cc2)=NC1=O 7001837 UUEKTCUWKIHLJL-SBUZPKSBSA-N 431.857 2.955 30 50 IFEA C=CCOc1ccc(/C=c2\sc3nc([C@@H]4COc5ccccc5O4)nn3c2=O)cc1OC 16733364 QCVJMCYLSNTKHC-SCWSXOCZSA-N 449.488 2.785 30 50 IFEA CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 888090532 GRCWXHPFQUZOFQ-YNAQPWBLSA-N 446.540 2.923 30 50 IFEA CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](C)C2)[C@]12C(=O)Nc1ccc(Br)cc12 10035325 NNJHQYBRBYFPIO-YBYGRFCBSA-N 447.285 2.656 30 50 IFEA COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC 13548991 PNWHZPOBWANDCQ-FQEVSTJZSA-N 428.460 2.983 30 50 IFEA O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl)[C@H]1CCCO1 245325558 FRNHSCMVRMEJEB-AYSBOSTJSA-N 435.354 2.774 30 50 IFEA O=C(CCCCC/N=C1/NS(=O)(=O)c2ccccc21)N1CC[C@H](Cc2ccncc2)C1 782839940 OTBWHHDZTJYBPW-LJQANCHMSA-N 440.569 2.772 30 50 IFEA CC(C)(O)C#Cc1ccc(C(=O)N2CCOc3ccc(CN4CCOCC4)cc3C2)cc1 23128889 BMGCTBVZKOPBTQ-UHFFFAOYSA-N 434.536 2.676 30 50 IFEA C#CCN1C(=O)[C@@](O)(CC(=O)c2ccc(OC)c(OC)c2)c2cc(Br)ccc21 2488744 HJGXHTYVRYKSMB-OAQYLSRUSA-N 444.281 2.907 30 50 IFEA N#CC(C#N)c1c(F)c(F)c([C@@H](C#N)c2ccc(N(CCO)CCO)cc2)c(F)c1F 25762437 JFDSMPSBAVGQHT-HNNXBMFYSA-N 432.377 2.820 30 50 IFEA N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)[C@@H]2COC[C@H]2c2ccccc2)c1 1875350321 IKZBMSXCVYTUJL-DLBZAZTESA-N 435.299 2.556 30 50 IFEA Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@]23C(=O)N(C)c2ccccc23)cc1 1118458 MARHQSLRVKXPRV-SSOJOUAXSA-N 432.476 2.883 30 50 IFEA CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](C)C2)[C@]12C(=O)Nc1ccc(Br)cc12 10035323 NNJHQYBRBYFPIO-LXGOIASLSA-N 447.285 2.656 30 50 IFEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCCCN1CCCC1=O)C2 14745340 BNXRNISNKULBHX-LJQANCHMSA-N 427.593 2.545 30 50 IFEA CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](OC(C)=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 257349531 OTJRAKWLHKLUFY-JNETWTSLSA-N 446.540 2.923 30 50 IFEA N#Cc1ccc(OC2CCN(C(=O)[C@@H](O)[C@@H](O)c3nc4ccccc4s3)CC2)c(F)c1 804626653 ZROQDPCROGTMCC-UXHICEINSA-N 441.484 2.771 30 50 IFEA CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(Cc3cnn(C)c3C)CC2)C1=O 11974305 NLPLOKYQNONHQA-AREMUKBSSA-N 447.583 2.887 30 50 IFEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCc1nc3ccccc3s1)C2 14754114 RQGBMSUGZOUVDJ-INIZCTEOSA-N 437.569 2.798 30 50 IFEA CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](OC(C)=O)C[C@@]21C 253533771 IZCYHZAQYDURFA-PAHFPICISA-N 446.540 2.923 30 50 IFEA C=CCOc1cccc(C(=O)N2CCc3nnc([C@H](NC(=O)CC)C(C)C)n3CC2)c1 19227564 HTCVOHRKXLCZFF-OAQYLSRUSA-N 425.533 2.765 30 50 IFEA C#CCCC1(CCNC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2cnn(C)c2)N3)N=N1 2325900106 KYXVVMOOCIUBQC-DZGCQCFKSA-N 434.426 2.972 30 50 IFEA C#CCCC1(CCC(=O)NC[C@H]2CC(=O)N(C)[C@@H]2c2cnn(Cc3ccccc3)c2)N=N1 2325894658 GLIZUBRMRCKQOP-XXBNENTESA-N 432.528 2.923 30 50 IFEA Cc1ccc(S(=O)(=O)N=[S@@](C)(=O)C2CCN(C(=O)C#Cc3ccccc3)CC2)cc1 2332238739 JRTFATMBUBLBMD-LJAQVGFWSA-N 444.578 2.824 30 50 IFEA O=C(O)C[C@@H]1S/C(=N/N=C/c2ccccc2OC(=O)c2ccc(Cl)cc2)NC1=O 16115788 UUEKTCUWKIHLJL-LKKXKRCMSA-N 431.857 2.955 30 50 IFEA C/C(O)=N\c1cccc(N2C(=O)C[C@@H](N3CCC(C(=O)N4CCCCC4)CC3)C2=O)c1 20310181 RAVYZXNVBKJCAP-HXUWFJFHSA-N 426.517 2.651 30 50 IFEA Cc1ccc(/C=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)cc1 34378256 IJTLAEQJCTYJFP-MSXFZWOLSA-N 436.903 2.890 30 50 IFEA Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)s1 8817763 LYNKRAONJCMQSB-MRXNPFEDSA-N 433.555 2.732 30 50 IFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2[C@@H]1c1ccc(OC)cc1 8915498 AFUOQMKPXLVVRP-ITICKHJUSA-N 436.489 2.566 30 50 IFEA COc1ccc(/C(N)=N/OC(=O)c2cccc(I)c2)cc1OC 15769144 HABRXQWMEPNZKN-UHFFFAOYSA-N 426.210 2.786 30 50 IFEA N#Cc1cnn(-c2nc(N3CCc4ccccc4C3)nc(N3CCc4ccccc4C3)n2)c1N 214081495 QWTLFPAQGZPACF-UHFFFAOYSA-N 449.522 2.637 30 50 IFEA C#CCCC1(CCC(=O)NC[C@H](NC(=O)c2ccc3c(c2)C(=O)NCC3)C2CCCC2)N=N1 2325899811 YHCCLHFDOKQRRZ-NRFANRHFSA-N 449.555 2.733 30 50 IFEA N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)c1ccc(I)cc1 13563027 QDINUEVTYFPISM-UHFFFAOYSA-N 425.182 2.871 30 50 IFEA COc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)ccc1OCc1ccc(C)cc1 16115892 KJMAMIQWUQSKNA-NMONLQQWSA-N 427.482 2.979 30 50 IFEA COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 8817500 CCDBFXHAKUYTGW-SFHVURJKSA-N 431.441 2.920 30 50 IFEA C=CCOc1ccccc1CN1CCc2nnc([C@H](C)NC(=O)C3CCOCC3)n2CC1 11872091 IZHOBFHKCRLLJJ-SFHVURJKSA-N 439.560 2.505 30 50 IFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)cc1OC 19938562 CURVQHFWYHTVQJ-HXUWFJFHSA-N 425.485 2.629 30 50 IFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)o1 20029036 ADPJUNZCXPRHHI-LCIZUOBNSA-N 431.485 2.781 30 50 IFEA Cn1c(=O)c2c(nc(N/N=C/c3ccc(Cl)cc3)n2Cc2ccc(F)cc2)n(C)c1=O 25540231 PIWUFBCPDGILBG-BHGWPJFGSA-N 440.866 2.721 30 50 IFEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(OC)c(O)c1 239439348 ZUHUKYOJROICEJ-FOPRYUNUSA-N 443.496 2.965 30 50 IFEA Cc1ccc(NC(=O)C(O)=Nc2ccnn2[C@@H](C)C2CC2)cc1C(=O)N1CCOCC1 328596672 OJOWDNJRHMXQRW-HNNXBMFYSA-N 425.489 2.862 30 50 IFEA C#Cc1cccc(N2C(=O)c3ccc(S(=O)(=O)c4ccc(C(=O)O)cc4)cc3C2=O)c1 3146425 BAAAQQZQEKRQBA-UHFFFAOYSA-N 431.425 3.000 30 50 IFEA CC(=O)ON1C(=O)[C@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 222181811 HUBLHYZXWRHOHY-YNXIZAIDSA-N 427.882 2.911 30 50 IFEA CC(=O)OC[C@@H](C)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@H](O)[C@H]2OC(C)=O 1772820414 FOQUQAGAAHKGMV-ZIIFSUOHSA-N 448.512 2.585 30 50 IFEA C=C(C)Cn1c(N/N=C/C(Br)=C/c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 850238 VRXZFZUKKPXIIX-GCNRTMQZSA-N 443.305 2.833 30 50 IFEA CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 8779535 RGTLMABTBDAONM-NRFANRHFSA-N 440.496 2.979 30 50 IFEA C=CCn1c(SC[C@H]2CCN(S(C)(=O)=O)C2)nc2sc3c(c2c1=O)CCCC3 241684891 QGDKSYFWFPLDGE-ZDUSSCGKSA-N 439.628 2.896 30 50 IFEA O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc([N+](=O)[O-])cc(Br)c1O)[C@H]1C=C[C@H]2C12CC2 245226525 AJMWEPXBNKCDAT-HZYLVERTSA-N 432.230 2.594 30 50 IFEA C=CCNS(=O)(=O)c1ccc(C(=O)N2CCC(c3ncc4n3CCCC4)CC2)cc1 433948644 MBPYWVNNUWTAKB-UHFFFAOYSA-N 428.558 2.704 30 50 IFEA COCC(=O)Nc1cccc(NC(=O)C(=O)Nc2cccc(C#Cc3ccccn3)c2)c1 1875353496 VCJFBRYHKMMBBA-UHFFFAOYSA-N 428.448 2.644 30 50 IFEA O=C1CC(c2cccs2)CC(=O)C1=CNCCN1CCN(C(=O)c2ccccc2)CC1 100424892 JVFDRYIURRINTH-UHFFFAOYSA-N 437.565 2.695 30 50 IFEA CC#CCN1C(=O)N[C@](CCCc2ccccc2)(C2CCN(C(=O)c3c[nH]cn3)CC2)C1=O 12241915 AKPZZIWRQGBDHU-RUZDIDTESA-N 447.539 2.599 30 50 IFEA CCCn1c(N/N=C/C(Br)=C/c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 13206309 YTDIWNKGYNVGHV-HWQXQVJZSA-N 445.321 2.677 30 50 IFEA COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(I)c1O 1216943 NSWQPHBPTKKAEU-RQZCQDPDSA-N 446.266 2.626 30 50 IFEA COc1cccc(CN2CCN=C(O)[C@H]2C/C(O)=N/CCOc2cccnc2)c1OC 82056106 CFCJAHOIBHAOKV-GOSISDBHSA-N 428.489 2.665 30 50 IFEA C=CCn1c(CCNC(=O)c2ccc(F)cc2)nnc1SCC(=O)Nc1nccs1 12379145 ITBHHRXNDVFYIK-UHFFFAOYSA-N 446.533 2.763 30 50 IFEA CC(C)CCn1c(N/N=C/c2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C 5317952 JODNRNBNYDOONG-KEBDBYFISA-N 433.310 2.678 30 50 IFEA C=CCC(=O)N1CCc2c(sc(S(=O)(=O)N(CCC)CC3CC3)c2C(=O)OC)C1 11868618 RULCDECHYTTWJP-UHFFFAOYSA-N 440.587 2.806 30 50 IFEA CCC(=O)N[C@H](c1nnc2n1CCN(Cc1ccc(C#CC(C)(C)O)cc1)CC2)C(C)C 12034441 BPJQNGGIPXDQBH-QHCPKHFHSA-N 437.588 2.682 30 50 IFEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(O)c(OC)c1 19638081 QNONCVJEOYXUBE-OPURJYLOSA-N 443.496 2.965 30 50 IFEA Cn1cc(CNC(=O)CCc2ccc(C#N)cc2)c(NC(=O)CCc2ccc(C#N)cc2)n1 170594465 POXNFFBTRDEDMF-UHFFFAOYSA-N 440.507 2.984 30 50 IFEA 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)c1O 252428526 JURNQTMTOUVBQE-NNWUJNNLSA-N 431.286 2.940 30 50 IFEA CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3C[C@@H](OC(C)=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C 254443502 OTJRAKWLHKLUFY-XDTLBLJNSA-N 446.540 2.923 30 50 IFEA CCc1ccc([C@@H](C#N)N(C)C(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1 408517000 JRLLAESYDZDUEL-HXUWFJFHSA-N 444.557 2.978 30 50 IFEA COc1cccc(/C=C2\Oc3cc(OCC(=O)NC[C@H]4CCCO4)ccc3C2=O)c1OC 263585150 FPTZIAYUCURKMD-BYINCCNUSA-N 439.464 2.994 30 50 IFEA biogenic CC1(C)C[C@@H](C(=O)N=[S@]2(=O)CCCN(c3ccc(C#N)cc3[N+](=O)[O-])CC2)CCO1 2332238765 KOOZXTWPAIGTBU-DFYVNMARSA-N 434.518 2.876 30 50 IFEA Cc1c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)cnn1-c1ccccc1 4042201 YLYAJUZWERFFBP-OAQYLSRUSA-N 431.496 2.716 30 50 IFEA CN1CCC(O)(c2ccc3c(c2)CN(C(=O)c2cccc(C#CC(C)(C)O)c2)CCO3)CC1 11998719 JIOUDUQIPAXBON-UHFFFAOYSA-N 448.563 2.757 30 50 IFEA CC/C(C)=N\OC(=O)[C@H]1[C@]2(C#N)C(O/N=C(\C)CC)(O/N=C(\C)CC)NC(=N)[C@@]12C#N 1848443975 OBIYNLZSQMYIHU-GBFRIZIASA-N 429.481 2.805 30 50 IFEA COCCCN=c1nc(Sc2ccc(C#N)cn2)[nH]c(Sc2ccc(C#N)cn2)n1 1875391178 DRVZMQKZKGIRGJ-UHFFFAOYSA-N 436.526 2.578 30 50 IFEA CC(C)Cn1c(N/N=C/C(Br)=C/c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 725738 XBAMXMSYFWKBCH-GCNRTMQZSA-N 445.321 2.913 30 50 IFEA C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 538564 LKJPYSCBVHEWIU-KRWDZBQOSA-N 430.379 2.880 30 50 IFEA biogenic,fda C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H](NCCc1cccc(Cl)c1)C2 14542474 LEKNILKAZOSLOG-HXUWFJFHSA-N 442.007 2.800 30 50 IFEA C=CCn1c(SC[C@@H]2CCN(S(C)(=O)=O)C2)nc2sc3c(c2c1=O)CCCC3 241684890 QGDKSYFWFPLDGE-CYBMUJFWSA-N 439.628 2.896 30 50 IFEA N#CCCN(CCN1CCOCC1)Cc1cc(Br)cc(Br)c1N 170596328 DXFDEEGQPIIASK-UHFFFAOYSA-N 446.187 2.842 30 50 IFEA C=CCN(CC=C)C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(Cc2nonc2C)C3=O)C1 11913062 JSMFADZAGUFSHX-QGZVFWFLSA-N 449.511 2.591 30 50 IFEA O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(F)cc1)c1ccc(F)cc1 19333050 JMZUVLUWMKSLRS-HXUWFJFHSA-N 428.435 2.875 30 50 IFEA CC(C)CCn1c(N/N=C\c2cccc(Br)c2)nc2c1c(=O)[nH]c(=O)n2C 35262685 MTEKRDGLDPLUHO-JMIUGGIZSA-N 433.310 2.678 30 50 IFEA COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C\c4cccs4)c(=O)n32)c(OC)c1 15800027 MTNXBGUZTATBNH-OLROSQPISA-N 440.546 2.903 30 50 IFEA C[C@@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 897408 LKJPYSCBVHEWIU-QGZVFWFLSA-N 430.379 2.880 30 50 IFEA biogenic,fda C=CCNC(=O)c1cn(CCc2ccccn2)cc(C(=O)NCc2ccc(C)cc2)c1=O 299791308 CZGVSNVDVHVXCM-UHFFFAOYSA-N 430.508 2.640 30 50 IFEA C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COP(=O)(O)O 1857526125 NVDJORDAHOURAX-MFYJRRGVSA-N 426.446 2.928 30 50 IFEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(OC)c(O)c1 239439347 ZUHUKYOJROICEJ-CCMJGWDWSA-N 443.496 2.965 30 50 IFEA CCOC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 254045577 MGGJLUDZHXFKCV-CELOSCPQSA-N 434.529 2.962 30 50 IFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)cc1 13482969 WQTXBCXWLFPVDC-BOUXLOLZSA-N 427.497 2.798 30 50 IFEA C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)OC)cc2)N(Cc2ccco2)C1=S 15318893 VOZWBRAAILOFGU-QGZVFWFLSA-N 427.482 2.579 30 50 IFEA O=S1(=O)CC[C@@H](NC(=S)N/N=C/c2ccc(-c3ccc(Br)cc3)o2)C1 1202763 VGBNADUKTRTIFD-AGZSBTIMSA-N 442.360 2.694 30 50 IFEA N#Cc1cccc([C@@H]2CN(C(=O)NCc3cccc(NC(=O)[C@H]4CCCO4)c3)CCO2)c1 761669231 IIZTZXKZLXASPI-YADHBBJMSA-N 434.496 2.959 30 50 IFEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1[N+](=O)[O-] 20351156 HWWYTVYXWNZAKO-LIXBPZJASA-N 428.441 2.771 30 50 IFEA COc1ccc([C@@H]2[C@@H](C(=O)NCc3ncc(-c4cccc(C#N)c4)[nH]3)CC(=O)N2C)cc1 493967025 PBZFVYAISQZCBI-WMZHIEFXSA-N 429.480 2.793 30 50 IFEA Cn1c(=O)c2c(nc(N/N=C/c3ccccc3Cl)n2CCc2ccccc2)n(C)c1=O 5360692 WUKNLCUMQHSLDU-ZVHZXABRSA-N 436.903 2.776 30 50 IFEA COC(=O)C[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc(OCC(=O)O)c(OC)c1 217822736 NEKNUBHOAHVFSV-HNNXBMFYSA-N 440.404 2.697 30 50 IFEA biogenic Cc1cc(C(=O)Cn2nc(C#N)c3ccccc32)c(C)n1-c1ccc(S(N)(=O)=O)cc1 2325746657 ZGVHVYZJBLHUML-UHFFFAOYSA-N 433.493 2.846 30 50 IFEA COc1cc(/C=N/n2c(C)nnc2SCn2nc(C)c([N+](=O)[O-])c2C)cc(OC)c1O 2733134 MADUIIQNEZZDIA-UFWORHAWSA-N 447.477 2.663 30 50 IFEA CCOc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(C)cc2)cc1 5356419 KTWTWKVNEVXBGL-AFUMVMLFSA-N 446.511 2.635 30 50 IFEA COc1ccc(/C(C)=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(C)cc2)cc1 5360047 IWBQZYXLUFIFHA-QQXSKIMKSA-N 446.511 2.635 30 50 IFEA Cc1ccn(CC(=O)Nc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)c(=O)c1C#N 467209305 ZQZBDEPYBGCQGH-UHFFFAOYSA-N 442.541 2.620 30 50 IFEA COCCN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccccc1 18142106 SEHAYQWOTDLDTJ-JHGXHUTESA-N 427.482 2.992 30 50 IFEA N#Cc1cc(S(=O)(=O)NC(=O)[C@@H]2CCCN2Cc2ccccc2)ccc1Br 253424886 LPKSXEUDNGNYGQ-SFHVURJKSA-N 448.342 2.790 30 50 IFEA COc1ccc(CN2C[C@@H](OC)CN(Cc3ccc(C#CC(C)(C)O)cc3)CC2=O)cc1 14538381 BCLPZIGGZVUPQB-DEOSSOPVSA-N 436.552 2.677 30 50 IFEA C=CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C[C@H]2CCCO2)C1=O 1904401 DWKYRZLNAXBYHW-LKKYZFDUSA-N 428.539 2.673 30 50 IFEA C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(OCC)c1O 1462487 DBIRETKICZWEQF-CXUHLZMHSA-N 436.420 2.915 30 50 IFEA COc1cc(/C=N/N=C(/N)N[N+](=O)[O-])ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 6624970 NLERIWQKCJAJKE-ODCIPOBUSA-N 442.310 2.844 30 50 IFEA O=C(C[C@@H]1S/C(=N/c2ccccc2)N(CCC2(O)CCC2)C1=O)Nc1cnccn1 1875254097 DCBCIUCHYMYLMY-XGTYDZQNSA-N 425.514 2.742 30 50 IFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cc1OC 20134903 AHTMWYLLWLIWLB-HXUWFJFHSA-N 425.485 2.629 30 50 IFEA COCCCn1nccc1[C@H]1OCC[C@@H]1/C(O)=N/[C@@H](C)c1nnnn1-c1ccccc1 328606258 QVOSBHNUPKHLDO-IEZWGBDMSA-N 425.493 2.691 30 50 IFEA COc1ccc(CN2C=C(C(=O)OCc3ccc(C#N)cc3)C(C)=NS2(=O)=O)cc1 169755177 YCWZQAHKIKSNET-UHFFFAOYSA-N 425.466 2.715 30 50 IFEA Cc1ncn(Cc2cccc(NC(=O)N3CCN(c4nccnc4C#N)C[C@@H]3C)c2)c1C 2325737901 YWGOKKUWBFCSDF-INIZCTEOSA-N 430.516 2.953 30 50 IFEA CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)ccc1OCC(=O)OC 2799108 HMDVLCUPXKOQCO-QGZVFWFLSA-N 435.860 2.746 30 50 IFEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)c(OC)c1 33834389 HINJDGKTYIISTG-LIUKBUMOSA-N 443.496 2.967 30 50 IFEA C=CCNS(=O)(=O)Cc1ccc(NC(=O)[C@H](O)Cc2cccc(C(F)(F)F)c2)cc1 170601242 AAMQPIQUDDRWNP-GOSISDBHSA-N 442.459 2.853 30 50 IFEA C=CCOc1ccc(C=c2sc3nc([C@@H]4COc5ccccc5O4)nn3c2=O)cc1OC 254744312 QCVJMCYLSNTKHC-IBGZPJMESA-N 449.488 2.785 30 50 IFEA COc1ccc(S(=O)(=O)N=C2C=CC(=NS(=O)(=O)c3ccc(OC)cc3)C=C2)cc1 1232267 QWGUKPKTROBDLK-UHFFFAOYSA-N 446.506 2.789 30 50 IFEA C#CCCC1(CCC(=O)N2CCCN(S(=O)(=O)c3ccc(Cl)s3)CC2)N=N1 1875381814 ILSKXQQUCNDKPD-UHFFFAOYSA-N 428.967 2.980 30 50 IFEA C=CCOc1ccccc1CN1CCc2nnc([C@@H](C)NC(=O)C3CCOCC3)n2CC1 11872089 IZHOBFHKCRLLJJ-GOSISDBHSA-N 439.560 2.505 30 50 IFEA CSc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1C(=O)N1CCOCC1 16648472 HSJYZDKFIWUADJ-UHFFFAOYSA-N 431.539 2.748 30 50 IFEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCCc1ccc(Cl)cc1)C2 14531272 WNMJDCJONAAOTF-LJQANCHMSA-N 428.964 2.885 30 50 IFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)c(OC)c2)c(C)c1 17112517 CLVQRJWBGMJWGW-NRFANRHFSA-N 440.496 2.858 30 50 IFEA O=C1CC(c2ccccc2)CC(=O)C1=CNCCN1CCN(C(=O)Cc2ccccc2)CC1 100424445 DFUPXCUMYQVTGP-UHFFFAOYSA-N 445.563 2.563 30 50 IFEA C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)NCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 252679221 JQASNYDWCUYKKR-GUUPXXPBSA-N 442.556 2.887 30 50 IFEA biogenic COc1cccc(CN2CCN(Cc3ccc(C#CC(C)(C)O)s3)C[C@@H]2CCO)c1 19790965 HFJZWTDVGAUZDA-FQEVSTJZSA-N 428.598 2.948 30 50 IFEA COC[C@@H](CN1C(=O)[C@H](CC(=O)NCC(F)(F)F)S/C1=N/c1cccc(C)c1)OC 1875265342 GSJJXHSXTIEHIL-IIZZJTIRSA-N 447.479 2.657 30 50 IFEA N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)c1cccc(I)c1 12655586 OKBGVPLEXFDVHF-UHFFFAOYSA-N 425.182 2.871 30 50 IFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)c(C)c1 13427492 DLHXKALVOABQMF-QFIPXVFZSA-N 436.508 2.914 30 50 IFEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCc1cc(-c3ccccc3)on1)C2 14746880 MZUUKRRULGWBLU-IBGZPJMESA-N 447.539 2.844 30 50 IFEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NCCc1ccc(OC)cc1)C2 14747901 OZSNZYWFWPAYNT-IBGZPJMESA-N 440.613 2.956 30 50 IFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccn2)cc1OC 20229030 YLVZPWQZAHJOLI-FQEVSTJZSA-N 425.485 2.629 30 50 IFEA CC(=O)OC[C@H](OC(C)=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]21C 254521450 DCSFDYNORBQIEW-KFNZRKFPSA-N 446.540 2.923 30 50 IFEA Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccncc1 9008972 BLVHBGMDTNECEK-HXUWFJFHSA-N 433.512 2.876 30 50 IFEA COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)cc(OC)c1OC 20029647 SMPOXFSREPVDNX-GOSISDBHSA-N 446.525 2.914 30 50 IFEA CCC(=O)N[C@@H](c1nnc2n1CCN(Cc1ccc(C#CC(C)(C)O)cc1)CC2)C(C)C 12034442 BPJQNGGIPXDQBH-HSZRJFAPSA-N 437.588 2.682 30 50 IFEA C[C@@]12C=CC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)C[N+](C)(C)C 253529584 LTNKVLZWZNPXCS-CTSZMKCTSA-N 444.592 2.844 30 50 IFEA C#CCCC1(CCC(=O)Nc2cnn([C@@H]3COCCN(C(=O)OC(C)(C)C)C3)c2)N=N1 2325895041 RPUIWGRCQOJBKG-KRWDZBQOSA-N 430.509 2.986 30 50 IFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(F)cc1 4766345 VQYOKPAOCCSANK-WILYLXEWSA-N 431.460 2.628 30 50 IFEA C=CC/N=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O 118923759 SCNQKMODOFQYOZ-VSCHRWRGSA-N 443.584 2.956 30 50 IFEA COc1ccc2cc(CN(C)C(=O)CN3CCN(c4ccc(C#N)nc4)CC3)ccc2c1 791052254 WHINESAMBCRTTJ-UHFFFAOYSA-N 429.524 2.896 30 50 IFEA Cc1c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)cnn1-c1ccccc1 4042199 YLYAJUZWERFFBP-NRFANRHFSA-N 431.496 2.716 30 50 IFEA CC(=O)OC[C@H](C)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@H](O)[C@H]2OC(C)=O 1772820413 FOQUQAGAAHKGMV-XGTKMZAKSA-N 448.512 2.585 30 50 IFEA N#Cc1ccc(Sc2nc(Sc3ccc(C#N)cn3)nc(N3CCOCC3)n2)nc1 1875391185 OTQAWUCSAGXXRA-UHFFFAOYSA-N 434.510 2.544 30 50 IFEA C#CCCC1(CCC(=O)N2CCC[C@@H](c3n[nH]c(CNC(=O)OC(C)(C)C)n3)C2)N=N1 2325900941 OMRXALXVHWTZAF-OAHLLOKOSA-N 429.525 2.891 30 50 IFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1 8739259 ATEXMFFOUJKCBO-OAQYLSRUSA-N 440.471 2.745 30 50 IFEA C=CCN1CC[C@H](N(C)C(=O)Nc2ccc(N3CCOCC3)cc2C(F)(F)F)C1=O 253425702 DOCJKZZPRSPESP-KRWDZBQOSA-N 426.439 2.793 30 50 IFEA CCOC(=O)c1cnn(CCC#N)c1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1 170617436 KRCQVLJHOKKTDJ-UHFFFAOYSA-N 432.380 2.673 30 50 IFEA CC(C)(C)O/C(O)=N/C[C@@]12CCC[C@@H]1CN(C(=O)[C@@H]1CCCN1C(=O)C(F)(F)F)C2 328592629 QITVLFZNCKKMJQ-BIENJYKASA-N 433.471 2.898 30 50 IFEA O=C(C[C@@H]1S/C(=N\CCc2ccccn2)N(CC[C@H]2CCCCO2)C1=O)NC1CC1 779755922 NICMQCNRODTCHH-VTHCQSLJSA-N 430.574 2.552 30 50 IFEA C=CCN1C(=O)/C(=C/c2c(NC[C@H]3CCCO3)nc3ccccn3c2=O)SC1=S 1306920 GFSQQTRIILEMIE-LKKYZFDUSA-N 428.539 2.673 30 50 IFEA COc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)c1 13537163 VEFVZNVBTCFRJZ-HXUWFJFHSA-N 426.469 2.507 30 50 IFEA C=CCN1C[C@H](C(=O)N2CCOc3ccc(CN(CC)Cc4ccncc4)cc3C2)CC1=O 14990927 PQPBYOFUMJWVTH-HSZRJFAPSA-N 448.567 2.859 30 50 IFEA C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCN(C3CCCC3)CC2)c1=O 55042638 NXPJHTVVOXYVGU-UHFFFAOYSA-N 426.561 2.580 30 50 IFEA COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1cc(OC)c(OC)c(OC)c1 8817499 CCDBFXHAKUYTGW-GOSISDBHSA-N 431.441 2.920 30 50 IFEA C=CCOc1ccccc1CN1C[C@H](n2cnnn2)C[C@H]1C(=O)NCc1ccc(C)cc1 15004242 HEPJEEJPLAUNSN-YADHBBJMSA-N 432.528 2.678 30 50 IFEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC)c(O)c1 19638208 CMYOFWFVLMKEEQ-UOXRKKOCSA-N 443.496 2.967 30 50 IFEA C=CCOc1c(I)cc(/C=C2/C(=O)N(C)C(=S)N2C)cc1OC 9296059 ZXVVEAGUJVPHQV-WQLSENKSSA-N 444.294 2.894 30 50 IFEA C=CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)cc1OC 16247097 IUEFOKZVPLAVEZ-HXUWFJFHSA-N 426.469 2.993 30 50 IFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)cc1 9019694 JHSAVOGBOBCNPG-NRFANRHFSA-N 440.471 2.745 30 50 IFEA CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](OC(C)=O)C[C@@]21C 253502212 NTDDKQGHIJOKSN-HBDHKRTHSA-N 444.524 2.699 30 50 IFEA COc1ccc(/C(C)=N\Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)cc1 5295595 BLXBPQVABHSBPJ-YSMPRRRNSA-N 432.484 2.511 30 50 IFEA CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Cn2cncn2)cs1 12412777 YCVGFXKKHYOTSM-QGZVFWFLSA-N 428.514 2.878 30 50 IFEA O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(=O)[C@@H](c1cnc2ccccc2n1)[N+](=O)[O-] 104162268 PXRRFXRDEKIYIT-OAHLLOKOSA-N 438.381 2.673 30 50 IFEA C=CCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccc(Cl)cc3c1=O)C(=O)N2CCO 2419424 XHJDTBPLIMFYKS-HSZRJFAPSA-N 436.851 2.671 30 50 IFEA COC[C@@H](C)CN1C(=O)[C@@H](CC(=O)Nc2cnccn2)S/C1=N\c1ccccc1F 1875252185 IBYJNKJKBNJVGC-GBRFQCSVSA-N 431.493 2.859 30 50 IFEA N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)c1ccccc1I 12655581 JYKDEHJIJFWXCL-UHFFFAOYSA-N 425.182 2.871 30 50 IFEA C#CCN(Cc1ccc(OC[C@@H](O)CN2CCN(CC)CC2)c(OC)c1)C1CCCCC1 23373221 SLSJBVMHJBHNKI-DEOSSOPVSA-N 443.632 2.840 30 50 IFEA C=CCN1C(=O)[C@]2(N[C@H](CCSC)[C@@H]3C(=O)N(CCCC)C(=O)[C@@H]32)c2ccccc21 217650944 NCNIDYUNYSXZSI-WEGMGINNSA-N 427.570 2.541 30 50 IFEA COc1ccc(CN2C[C@H](OC)CN(Cc3ccc(C#CC(C)(C)O)cc3)CC2=O)cc1 14538380 BCLPZIGGZVUPQB-XMMPIXPASA-N 436.552 2.677 30 50 IFEA N#Cc1cnn2c(=O)nc(SCc3cc(Br)ccc3OC(F)F)[nH]c12 2325862769 HXNGUVBBHSRFSY-UHFFFAOYSA-N 428.218 2.945 30 50 IFEA CCOC(=O)C1=C(CSc2nc(C)cc(C)c2C#N)NC(=O)N[C@H]1c1cnn(CC)c1 13960528 HZEDLQJJSCMKHC-SFHVURJKSA-N 440.529 2.750 30 50 IFEA O=C(C[C@H]1S/C(=N\CCc2ccccn2)N(CC[C@@H]2CCCCO2)C1=O)NC1CC1 1875258336 NICMQCNRODTCHH-LHRGGJGOSA-N 430.574 2.552 30 50 IFEA O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccn1)c1cc2ccccc2o1 90530620 KSHJWNRDSDJZOJ-NRFANRHFSA-N 433.464 2.738 30 50 IFEA CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3C[C@@H]4O[C@@]45CC4(CC[C@]5(C)[C@H]3CC[C@@]21C)OCCO4 1772491944 LSTFSOPGALLTSJ-LYTGFBQOSA-N 448.556 2.767 30 50 IFEA C=CCn1c(S[C@H](CCO)C(=O)NCc2ccco2)nc2sc3c(c2c1=O)CCC3 1802824 VZLYKWDWDDUGPC-MRXNPFEDSA-N 445.566 2.885 30 50 IFEA O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1F)c1ccc(F)cc1 19884756 LFXABROQTBXGNZ-FQEVSTJZSA-N 428.435 2.875 30 50 IFEA CCOc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/c3ccc(O)c(OC)c3)NC2=O)cc1 10489251 BSWDYZJUGCTJDD-YPKZHZFPSA-N 442.497 2.750 30 50 IFEA C#CCCC1(CCC(=O)NC[C@@H]2OC(=O)CC23CCN(C(=O)OC(C)(C)C)CC3)N=N1 2325895027 PARCSIFAEAQVEQ-INIZCTEOSA-N 432.521 2.791 30 50 IFEA C#CCCC1(CCC(=O)NC[C@H]2OC(=O)CC23CCN(C(=O)OC(C)(C)C)CC3)N=N1 2325895028 PARCSIFAEAQVEQ-MRXNPFEDSA-N 432.521 2.791 30 50 IFEA N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)[C@@H]2CCCc3scnc32)c1 1875350711 YBYGYXRTBRONJZ-GFCCVEGCSA-N 426.317 2.702 30 50 IFEA N#Cc1c(O)nc(SCC(=O)OCN2C(=O)c3ccccc3C2=O)nc1-c1ccccc1 2758251 ZGDZONQNXRMWSM-UHFFFAOYSA-N 446.444 2.610 30 50 IFEA Cc1ccc(/C=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)cc1 35190340 FNSCGFVBHDMBTL-MSXFZWOLSA-N 436.903 2.890 30 50 IFEA C=CCNS(=O)(=O)Cc1ccc(NC(=O)[C@@H](O)Cc2cccc(C(F)(F)F)c2)cc1 170601243 AAMQPIQUDDRWNP-SFHVURJKSA-N 442.459 2.853 30 50 IFEA C[C@]12CC[C@H]3[C@H](CC[C@@H]4C[C@H](O[N+](=O)[O-])CC[C@]34C=O)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 253501684 RJAUVGPQRJIERL-IPLZGNEYSA-N 433.501 2.999 30 50 IFEA C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)NCc2cn3ccc(C)cc3n2)c1=O 11787419 HGSFGPQBEUVJCO-UHFFFAOYSA-N 433.512 2.765 30 50 IFEA C#CCOc1cccc([C@H](CC(=O)OC)c2c(O)n(CCc3cnc[nH]3)c(C)cc2=O)c1 888088594 HQAFIHNGDVNKFO-FQEVSTJZSA-N 435.480 2.535 30 50 IFEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](NCc1ccccc1OC)C2 14537993 GNHFSTRITZXCQX-GOSISDBHSA-N 426.586 2.914 30 50 IFEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1cc(F)c(F)c(F)c1)C2 14745902 FXBRONKASJWNKR-OAHLLOKOSA-N 434.462 2.606 30 50 IFEA O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(=O)[C@H](c1cnc2ccccc2n1)[N+](=O)[O-] 104162263 PXRRFXRDEKIYIT-HNNXBMFYSA-N 438.381 2.673 30 50 IFEA Cc1ncc2c(c1CNC(=O)c1ccsc1)CCN(C(=O)C1=CC(=O)CC(C)(C)O1)C2 12078729 BKWHAYSWEANIMN-UHFFFAOYSA-N 439.537 2.918 30 50 IFEA C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 252383311 FSNVEWXSIOZVMV-DEOKPPRMSA-N 444.578 2.794 30 50 IFEA C=CCN(CC=C)C(=O)C1CCN(c2nc(C)c3ccc(S(C)(=O)=O)cc3n2)CC1 14988191 FZZOYKGEGFKVRP-UHFFFAOYSA-N 428.558 2.759 30 50 IFEA C#CCCC1(CCNC(=O)[C@@H]2C[C@H](Oc3ccncc3)CN2C(=O)OC(C)(C)C)N=N1 2325900074 JXBBXASCFSPXPM-ROUUACIJSA-N 427.505 2.920 30 50 IFEA Cc1ccc(Cn2c(N/N=C\c3ccccc3Cl)nc3c2c(=O)n(C)c(=O)n3C)cc1 71782640 PGLGIXNBVVYKON-MSXFZWOLSA-N 436.903 2.890 30 50 IFEA N#Cc1cc(C[C@@H]2CCN([C@H]3CC(=O)N(Cc4ccc(C(=O)O)cc4)C3=O)C2)ccc1F 2325879650 CGUBFXIYRKJSRK-UWJYYQICSA-N 435.455 2.588 30 50 IFEA O=C(C[C@H]1S/C(=N\CCc2ccccn2)N(CC[C@H]2CCCCO2)C1=O)NC1CC1 1875258337 NICMQCNRODTCHH-OULXMMDFSA-N 430.574 2.552 30 50 IFEA CCOC(=O)[C@H](C)Oc1ccc([C@H]2NC(=O)NC(C)=C2C(C)=O)cc1Br 1126872 MIEQZNCRKWUCNV-MEDUHNTESA-N 425.279 2.996 30 50 IFEA Cc1cc2c(cc1C)[C@H](C(=O)NS(=O)(=O)c1cc(Br)cc(C#N)c1)CO2 770891177 FIUKLQRQAJDJPF-MRXNPFEDSA-N 435.299 2.919 30 50 IFEA COc1cccc(/C=C2\Oc3cc(OCC(=O)NC[C@@H]4CCCO4)ccc3C2=O)c1OC 263585151 FPTZIAYUCURKMD-QREGZJMFSA-N 439.464 2.994 30 50 IFEA biogenic O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccncc1)c1ccc(Cl)cc1 8837329 SGZRFZBRMGAWNG-LJQANCHMSA-N 427.888 2.646 30 50 IFEA N#C[C@@H](NC(=O)[C@H]1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1)c1cccc(Cl)c1 1875363537 IGYSPNFJLDHMGB-QZTJIDSGSA-N 448.888 2.782 30 50 IFEA N#CC1(NC(=O)c2ccc(S(=O)(=O)N3CCC(c4ncc[nH]4)CC3)cc2)CCCC1 408520910 AVIFLOOXBITRAR-UHFFFAOYSA-N 427.530 2.544 30 50 IFEA N#Cc1ccc(OC2CCN(C(=O)[C@H](O)[C@H](O)c3nc4ccccc4s3)CC2)c(F)c1 804626654 ZROQDPCROGTMCC-VQTJNVASSA-N 441.484 2.771 30 50 IFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(F)c1 4787767 AVWUQCUEXPVDKZ-WILYLXEWSA-N 431.460 2.628 30 50 IFEA Cn1nc(C(F)(F)F)c(Br)c1C(=O)N1N=C(C(F)F)C[C@@]1(O)C(F)F 13958226 IZSLRWMMZHTCLU-SNVBAGLBSA-N 441.101 2.622 30 50 IFEA COc1cc(OC)c(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1Br 239038560 DLNHTZDDFLKBTB-UWTIAYHASA-N 431.286 2.853 30 50 IFEA C=CCN(Cc1ccccc1F)C(=O)[C@@H]1CN(Cc2nc(O)c3ccccc3n2)CCO1 461890469 PWLAWDBDOLIGLK-NRFANRHFSA-N 436.487 2.890 30 50 IFEA N#Cc1cccc(CN2C(=O)CC[C@H]2C(=O)Nc2ccc(F)c(N3CCCNC3=O)c2)c1 1875259433 PSUYNLHZDUANBP-IBGZPJMESA-N 435.459 2.747 30 50 IFEA C=CC/N=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O 2084016909 SCNQKMODOFQYOZ-KDYBUXRDSA-N 443.584 2.956 30 50 IFEA CCOc1ccc(-c2cc3c(=O)n(CCNC(=O)c4ccc(C#N)cc4)ccn3n2)cc1 169775905 NIXXCEDUTKDJLL-UHFFFAOYSA-N 427.464 2.863 30 50 IFEA COc1cccc(CN2CCN=C(O)[C@@H]2C/C(O)=N/CCn2nc(C)cc2C)c1OC 82056139 AKAKUQCGLDXUCX-SFHVURJKSA-N 429.521 2.705 30 50 IFEA CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)cc1 20057302 XJLFUGNETHAKPS-NRFANRHFSA-N 440.496 2.897 30 50 IFEA C[C@H]1CN(c2nc(Sc3ccc(C#N)cn3)nc(N3C[C@H](C)O[C@H](C)C3)n2)C[C@H](C)O1 1875391197 UDIKQDXWOJSBOH-YHUYYLMFSA-N 441.561 2.517 30 50 IFEA COc1cc(/C=N/NC2=NC(=O)[C@H](CC(=O)O)S2)ccc1OCc1ccc(C)cc1 6798250 KJMAMIQWUQSKNA-QPHXDFOYSA-N 427.482 2.979 30 50 IFEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](NCc1cccc(OC)c1)C2 14536694 AJPZFZRIBSIPKJ-GOSISDBHSA-N 426.586 2.914 30 50 IFEA C=CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccc(Cl)cc3c1=O)C(=O)N2CCO 2419423 XHJDTBPLIMFYKS-QHCPKHFHSA-N 436.851 2.671 30 50 IFEA C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)C[N+](C)(C)C 118919159 LTNKVLZWZNPXCS-MTVQHZRTSA-N 444.592 2.844 30 50 IFEA CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 9271949 WTRKQFMQIUBUGN-GOSISDBHSA-N 443.843 2.963 30 50 IFEA COc1ccccc1N1/C(=N/C(=O)[C@H](C)Oc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 245256535 QRDZHQQUWCPLNL-CYKBXMRVSA-N 446.550 2.764 30 50 IFEA COc1ccc([C@H]2[C@H](C(=O)NCc3ncc(-c4cccc(C#N)c4)[nH]3)CC(=O)N2C)cc1 493967026 PBZFVYAISQZCBI-XXBNENTESA-N 429.480 2.793 30 50 IFEA C=CCn1c(-c2cccc(Cl)c2)cn2cc(C(=O)N3CCCC[C@@H]3CO)nc2c1=O 72469274 STLNBGLWEYPDHL-QGZVFWFLSA-N 426.904 2.989 30 50 IFEA N#CCCNC(=O)Cc1csc(NC(=O)c2ccccc2I)n1 492377541 UWSKXWGKHFHACE-UHFFFAOYSA-N 440.266 2.572 30 50 IFEA COc1ccc(OC)c(CN(c2ncns2)S(=O)(=O)c2ccc(F)c(C#N)c2)c1 1384881787 HUXILNWHCCNRPM-UHFFFAOYSA-N 434.474 2.962 30 50 IFEA COc1ccc(OC)c(S(=O)(=O)N/N=C\c2ccc(OC(=O)c3ccco3)cc2)c1 32575720 PYOIHDCMFKOCHJ-BKUYFWCQSA-N 430.438 2.828 30 50 IFEA O=[N+]([O-])c1ccccc1/C=N/Nc1nc(NCc2ccccc2)nc(N2CCOCC2)n1 8386570 ATBDMBDWPJWXCB-HZHRSRAPSA-N 434.460 2.675 30 50 IFEA C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)C[C@@]1(c2cccc(OC)c2)CC(=O)N(CCOC)C1=O 12245513 UFZGQECWWGDJAA-RQBNJVACSA-N 440.540 2.850 30 50 IFEA NC(=S)N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1 4372612 IKSDTIBYNLRALL-GIJQJNRQSA-N 425.251 2.678 30 50 IFEA N#Cc1cc(C[C@H]2CCN([C@@H]3CC(=O)N(Cc4ccc(C(=O)O)cc4)C3=O)C2)ccc1F 2325879647 CGUBFXIYRKJSRK-DYESRHJHSA-N 435.455 2.588 30 50 IFEA C#CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)OC)C2=O)cc1OC 2813156 RPICIOQQIWOJQY-VGOFMYFVSA-N 440.271 2.679 30 50 IFEA N#Cc1ccc(S(=O)(=O)N2CCC[C@@H](c3nnc4n3CCC4)C2)cc1C(F)(F)F 435162611 MYLCVJQGQDWBCZ-CYBMUJFWSA-N 425.436 2.683 30 50 IFEA C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)C[N+](C)(C)C 257346691 LTNKVLZWZNPXCS-TVVUAWPRSA-N 444.592 2.844 30 50 IFEA COc1cc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN(C)C)cc(OC)c1OC 9007701 OMHARKUCFOZULB-IBGZPJMESA-N 444.484 2.754 30 50 IFEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCCc1cccc(Cl)c1)C2 14732281 OSVIGHGVJHEOSQ-IBGZPJMESA-N 428.964 2.885 30 50 IFEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](NCCc1ccc(OC)cc1)C2 14747900 OZSNZYWFWPAYNT-LJQANCHMSA-N 440.613 2.956 30 50 IFEA CCOC(=O)Cn1c(C)c(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c2ccccc21 245226875 QCCRIMXUURVUJL-LDUOGEEHSA-N 431.492 2.900 30 50 IFEA COc1cccc(C2(C(=O)NS(=O)(=O)c3cc(Br)cc(C#N)c3)CC2)c1 797123363 CBOHGBYNPKMYEJ-UHFFFAOYSA-N 435.299 2.866 30 50 IFEA COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C\c4cccs4)c(=O)n32)c(OC)c1 15800025 MTNXBGUZTATBNH-ZMUHTPIZSA-N 440.546 2.903 30 50 IFEA C=CCOc1ccccc1CN1CCc2nnc(CNC(=O)c3ccccc3OC)n2CC1 14880639 IMHOEVNXUNITMR-UHFFFAOYSA-N 447.539 2.840 30 50 IFEA CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](OC(C)=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 257349533 OTJRAKWLHKLUFY-YNNMUSSYSA-N 446.540 2.923 30 50 IFEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCc1c(F)ccc(C)c1F)C2 14537239 KABOOKHZIYCFJF-INIZCTEOSA-N 430.499 2.775 30 50 IFEA C[C@@H]1CS/C(=N\N=C(/O)C(=O)[C@@H](NC(=O)C2CCCCCC2)C2CCOCC2)N1C 35861659 BTZCSXIUAFVRTE-CHGLIHOBSA-N 438.594 2.732 30 50 IFEA N#Cc1ccc(S(=O)(=O)N2CCC[C@H](c3nnc4n3CCC4)C2)cc1C(F)(F)F 435162612 MYLCVJQGQDWBCZ-ZDUSSCGKSA-N 425.436 2.683 30 50 IFEA COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)cc1 18125126 SCFVJLMLJXTNDM-IBGZPJMESA-N 428.510 2.667 30 50 IFEA C=CCOc1ccccc1CN[C@H]1C[C@@H](C(=O)NCC)N(C2CCN(CCC)CC2)C1 20137389 MRRSOJYBZYXYJJ-GMAHTHKFSA-N 428.621 2.794 30 50 IFEA COc1cnc2c(c1)c(B1OC(C)(C)C(C)(C)O1)cn2S(=O)(=O)c1ccc(C)cc1 261493626 GCLNTNSBJBMSNG-UHFFFAOYSA-N 428.319 2.890 30 50 IFEA in-vitro O=C1C(Cl)=C(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)C(=O)c2ccccc21 1114703 RYHUKYHDEVDPLS-UHFFFAOYSA-N 430.913 2.664 30 50 IFEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCCc1ccccc1Cl)C2 14746840 MQBYZKWUZHSEPL-GOSISDBHSA-N 428.964 2.885 30 50 IFEA COc1ccc(-c2csc(C3=C(N)N(c4ccc5c(c4)OCC(=O)N5)CC3=O)n2)cc1 218175944 FNKCZZJXPUYPTH-UHFFFAOYSA-N 434.477 2.866 30 50 IFEA CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3snc(C)c3C#N)CC2)cc1 253430993 YYPKWZOWBJQAEH-UHFFFAOYSA-N 432.527 2.565 30 50 IFEA CC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CCN(C(=O)c3c[nH]cn3)CC2)C1=O 12241913 AKPZZIWRQGBDHU-VWLOTQADSA-N 447.539 2.599 30 50 IFEA C=CCN(C(=O)c1cc(COc2ccc3c(c2)CCCC3)on1)[C@H]1CCS(=O)(=O)C1 12593199 OXGWNASUXDOCHR-SFHVURJKSA-N 430.526 2.948 30 50 IFEA CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc3c(cc2C#N)OCO3)ccc1OC 1421108 MVNZOSSCHMUWSJ-UHFFFAOYSA-N 431.470 2.578 30 50 IFEA COC[C@H](CN1C(=O)[C@@H](CC(=O)NCC(F)(F)F)S/C1=N/c1cccc(C)c1)OC 1875265341 GSJJXHSXTIEHIL-AYKILGCTSA-N 447.479 2.657 30 50 IFEA COc1cccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3)S2)c1OC 16115279 SOBDHXVDMJSNFI-QQZPLFJDSA-N 426.498 2.963 30 50 IFEA CC1(C)C[C@H](C(=O)N=[S@]2(=O)CCCN(c3ccc(C#N)cc3[N+](=O)[O-])CC2)CCO1 2332238766 KOOZXTWPAIGTBU-JTBPQFFMSA-N 434.518 2.876 30 50 IFEA CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(Cc3ccc(CO)o3)CC2)C1=O 12155697 CFHTZHHIIKESHZ-AREMUKBSSA-N 449.551 2.931 30 50 IFEA C[C@H](Oc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 245255948 MXRYBCAFOQBVRU-AMYNTCLZSA-N 434.514 2.895 30 50 IFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(F)cc1 4766338 VQYOKPAOCCSANK-QHLBDZCJSA-N 431.460 2.628 30 50 IFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1C 13482953 UYDSZLJNLVFBAW-BOUXLOLZSA-N 427.497 2.798 30 50 IFEA CC(=O)N(C1=C(NCCO)C(=O)c2ccccc2C1=O)c1cccc(Br)c1 19720613 GBGUQVDRQKBDLS-UHFFFAOYSA-N 429.270 2.675 30 50 IFEA CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](OC(C)=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C 257349530 OTJRAKWLHKLUFY-IUTMGRGYSA-N 446.540 2.923 30 50 IFEA C=CCC(O)(CC=C)[C@H](C)NC(=O)Cn1cc(NC(=O)CCc2ccccc2OC)cn1 14961200 UGPUOYJIDBVRAT-SFHVURJKSA-N 440.544 2.851 30 50 IFEA N#Cc1c(F)cccc1S(=O)(=O)N[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 751488727 ZVLMXGPTDLCWPX-LBPRGKRZSA-N 427.379 2.800 30 50 IFEA N#CCCN1CCN([C@@H](CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)CC1 19770765 FHDVDIWXMYFFBW-NRFANRHFSA-N 432.977 2.891 30 50 IFEA C[C@@H](C1CC1)N1C(=O)[C@@H](CC(=O)NCCCN(C)C)S/C1=N\c1ccccc1C#N 1875260304 FQRLVOGERDZBOH-IQDFABKFSA-N 427.574 2.746 30 50 IFEA C=CCC(O)(CC=C)CNC1CCN(c2ccc(CC(=O)N3CCC(O)CC3)cc2)CC1 11909834 JPNVBUVQCZFPAE-UHFFFAOYSA-N 441.616 2.654 30 50 IFEA C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 253533401 JQASNYDWCUYKKR-DHOAVMNKSA-N 442.556 2.887 30 50 IFEA biogenic C#CCN1C(=O)c2ccc(C(=O)N3CCOc4c3cccc4C(C)(C)C)cc2S1(=O)=O 2325749580 AWKLXKQLRLUPMS-UHFFFAOYSA-N 438.505 2.801 30 50 IFEA O=C(N=C1C=CC(=C(O)Nc2nc3ccccc3s2)C=C1)N[C@@H]1CCS(=O)(=O)C1 334157975 DCENNZSWFYRMEG-CQSZACIVSA-N 430.511 2.942 30 50 IFEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1nc3ccccc3s1)C2 14754115 RQGBMSUGZOUVDJ-MRXNPFEDSA-N 437.569 2.798 30 50 IFEA C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)NCCc2ccccc2OC)c1=O 14993361 MCUPJXBRHFXAHW-UHFFFAOYSA-N 449.507 2.695 30 50 IFEA COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(N)=S)cc1OC 2531419 SPFVGPQFCOBFEQ-AWQFTUOYSA-N 438.303 2.853 30 50 IFEA C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H](CO)NC(=O)c1ccccc1 2871568 NBAMKNGSEWOAQM-SFHVURJKSA-N 437.525 2.658 30 50 IFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)cc1 19638072 ZXAAUXRFUHPKIQ-CYFNAFFESA-N 443.496 2.585 30 50 IFEA C=CCC1(CC=C)CCCN1C(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(OC)c(OC)c1 11716899 DEHXNIHDWMBMAT-HXUWFJFHSA-N 441.572 2.908 30 50 IFEA CC(C)N1CCC(N2CCN(Cc3ccc(C#CC(C)(C)O)cc3)C[C@@H]2CCO)CC1 20776465 CYWFRRRHQIWAKA-VWLOTQADSA-N 427.633 2.550 30 50 IFEA NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1CCn1c(CO)nc2ccccc21 218492112 RKTMHBBVJFSGEW-UHFFFAOYSA-N 431.521 2.864 30 50 IFEA C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)NCCc2ccc(OC)cc2)c1=O 14953692 HOPHOESPSRXXJY-UHFFFAOYSA-N 449.507 2.695 30 50 IFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)c(OC)c2)c(C)c1 17112516 CLVQRJWBGMJWGW-OAQYLSRUSA-N 440.496 2.858 30 50 IFEA CCc1cc(C#N)c(NS(=O)(=O)c2ccc(NS(=O)(=O)CC)cc2OC)s1 328594139 UREQXHSPLJABSB-UHFFFAOYSA-N 429.545 2.753 30 50 IFEA C=C(Cl)Cn1c(=O)c(CNCCCN2CCCC2=O)cc2cc(OC)c(OC)cc21 12450668 FNDOOGLTGLAUPO-UHFFFAOYSA-N 433.936 2.873 30 50 IFEA N#Cc1cc(S(=O)(=O)Nc2ccccc2CN2CCC[C@@H](C(N)=O)C2)ccc1Cl 170617471 LEKMGXGYOPTTPG-OAHLLOKOSA-N 432.933 2.710 30 50 IFEA Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1cccc(O)c1)n2Cc1cccc2ccccc12 25783429 MGNDMJPICLSLQE-DHRITJCHSA-N 440.463 2.776 30 50 IFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2[C@H]1c1ccc(OC)cc1 8915497 AFUOQMKPXLVVRP-ZPBCLNFZSA-N 436.489 2.566 30 50 IFEA C#Cc1cc(C=O)cc(CN2CCC(NC(=O)c3cccnc3-c3cnn(C)c3)CC2)c1 1875376207 OYXSVVWFDBPKRS-UHFFFAOYSA-N 427.508 2.670 30 50 IFEA CC(C)(C)O/C(O)=N/C[C@@]12CCC[C@@H]1CN(C(=O)[C@H]1CCCN1C(=O)C(F)(F)F)C2 328592630 QITVLFZNCKKMJQ-PJIJBLCYSA-N 433.471 2.898 30 50 IFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccnc2)cc1OC 96514188 RBOJEDRNYQBFCO-OAQYLSRUSA-N 448.479 2.964 30 50 IFEA CCOc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(C)cc2)cc1 5356538 QLDBQRABOBHLKK-ZMOGYAJESA-N 432.484 2.625 30 50 IFEA C#Cc1cncc(C(=O)NCCC[C@H]2CCCN2c2nc(C3CCCCC3)nc(=N)[nH]2)c1 1875335047 QPOAYIQQUJKGFW-FQEVSTJZSA-N 433.560 2.887 30 50 IFEA N#Cc1cccc(-n2ccc(C(=O)Nc3ccc(CN4CCN(C5CC5)CC4)cn3)n2)c1 1875264907 DSJSPBKNKUZLFO-UHFFFAOYSA-N 427.512 2.671 30 50 IFEA CN(CCc1ccccn1)C(=O)CC[C@@H]1CCCN(C(=O)C2=CC(=O)CC(C)(C)O2)C1 11754100 XTWIBXNUIAPUSA-SFHVURJKSA-N 427.545 2.753 30 50 IFEA Cc1ccc(S(=O)(=O)O[C@H]2OC(C)(C)O[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1 100140529 MCKDCHIKVUQUBH-QZTJIDSGSA-N 442.511 2.849 30 50 IFEA COc1cccc(CNC(=O)CC[C@H]2CCCN(C(=O)C3=CC(=O)CC(C)(C)O3)C2)c1 12706027 FJFBONZZPQBQKC-QGZVFWFLSA-N 428.529 2.982 30 50 IFEA C=CCNC(=O)c1cn([C@H](C)CC)cc(C(=O)N2CCN(Cc3cccs3)CC2)c1=O 14998065 PNPVOYPESLPESG-QGZVFWFLSA-N 442.585 2.755 30 50 IFEA COc1ccc(C(=O)Nc2cc3c(cc2C#N)OCO3)cc1S(=O)(=O)N1CCCCC1 1421107 MZFPSRVDNFPVQW-UHFFFAOYSA-N 443.481 2.722 30 50 IFEA COCCN1CCC(CN(C[C@H]2CCCO2)C(=O)c2cccc(C#CC(C)(C)O)c2)CC1 12030324 CDENKPAFENIPSB-XMMPIXPASA-N 442.600 2.789 30 50 IFEA CN(C)c1ccc(/C=N/NC(=N)S[C@@H]2CC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1 100445222 YDAGEUJEFNCELU-ORWNMUSCSA-N 440.485 2.584 30 50 IFEA C#CCOc1cccc([C@@H](CC(=O)OC)c2c(O)n(CCc3cnc[nH]3)c(C)cc2=O)c1 888088595 HQAFIHNGDVNKFO-HXUWFJFHSA-N 435.480 2.535 30 50 IFEA COc1cc([C@@H]2CC(=O)N(n3c(C)cc(C)c(C#N)c3=O)C3=C2C(=O)CCC3)ccc1O 12446014 PJJVEFSCXHRJPC-INIZCTEOSA-N 433.464 2.710 30 50 IFEA Cc1cccc(NC(=O)CN2C(=O)/C(=N\NS(=O)(=O)c3ccccc3)c3ccccc32)c1 100146494 ZXKSTBFKVYBNEM-LVWGJNHUSA-N 448.504 2.663 30 50 IFEA C[C@H](Oc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 245255118 FSNVEWXSIOZVMV-OYFJZMNVSA-N 444.578 2.794 30 50 IFEA C=C(C)COc1ccc([C@H](CC(=O)OC)c2oc(CN3CCOCC3)cc(=O)c2O)cc1 217703215 ZSTCXNKRHZQHLV-FQEVSTJZSA-N 443.496 2.828 30 50 IFEA biogenic C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)C[N+](C)(C)C 1857524693 LTNKVLZWZNPXCS-PFIYMVQJSA-N 444.592 2.844 30 50 IFEA CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 888090530 GRCWXHPFQUZOFQ-ADSAJTLWSA-N 446.540 2.923 30 50 IFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1 13130979 LGBLSSWYTFYYBM-JOCHJYFZSA-N 436.508 2.914 30 50 IFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)cc1OC 19938563 CURVQHFWYHTVQJ-FQEVSTJZSA-N 425.485 2.629 30 50 IFEA C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 252694704 OPYGUEHXILVUGD-QXQHPVCISA-N 438.568 2.794 30 50 IFEA biogenic C=CCOc1ccc(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1OC 34388508 XHYYLLMFWGPQRY-RKPNYOAGSA-N 425.553 2.648 30 50 IFEA COc1cccc(CN2CCN=C(O)[C@H]2C/C(O)=N/CCn2nc(C)cc2C)c1OC 82056138 AKAKUQCGLDXUCX-GOSISDBHSA-N 429.521 2.705 30 50 IFEA C=CCCC(=O)N(C)CCNC(=O)[C@]1(COCC=C)CCCN(C(=O)OC(C)(C)C)C1 1875294109 ACGDIQWXFZUMKA-HSZRJFAPSA-N 437.581 2.747 30 50 IFEA CCOC(=O)[C@@H](C)Oc1ccc([C@@H]2NC(=O)NC(C)=C2C(C)=O)cc1Br 1126865 MIEQZNCRKWUCNV-BZNIZROVSA-N 425.279 2.996 30 50 IFEA C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)NCc2ccc(-n3cccn3)cc2)c1=O 14987006 CLJVRJHITHOBTH-UHFFFAOYSA-N 445.523 2.995 30 50 IFEA C=CCNC(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 2817549 UHSOENOEHIBVNZ-UHFFFAOYSA-N 434.514 2.600 30 50 IFEA COC(=O)c1ccc(CN2CCN(Cc3ccc(C#CC(C)(C)O)cc3)CCC2=O)cc1 15000876 RYVJPDRLDQXGTN-UHFFFAOYSA-N 434.536 2.830 30 50 IFEA CC(=O)O[C@@H](C)C(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@H](O)C[C@]21C 257356304 HHPZZKDXAFJLOH-OTQMHLKASA-N 434.504 2.609 30 50 IFEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccncc1)c1ccc(F)cc1 8871734 IARIQUGALBKSSK-HXUWFJFHSA-N 425.460 2.521 30 50 IFEA C=CCC1(CC=C)CCCN1C(=O)C[C@H]1C(=O)NCCN1Cc1cc(OC)cc(OC)c1 12581423 FBNLVOUVLZBULW-QFIPXVFZSA-N 441.572 2.908 30 50 IFEA Cc1cc(=O)n2c3ccccc3n(C[C@H](O)CN3CCN(c4ccccc4)CC3)c2c1C#N 20029306 LQBQUDVXHYCZOO-OAQYLSRUSA-N 441.535 2.617 30 50 IFEA CCc1nnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccc(C#N)c3)cc2)s1 225530180 MYDSZDRHSIDRQI-UHFFFAOYSA-N 449.539 2.574 30 50 IFEA O=C(O)C[C@@H]1S/C(=N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2)NC1=O 16115716 OYIMHYGADNRFBL-LKKXKRCMSA-N 431.857 2.955 30 50 IFEA CC(C)(C)OC(=O)N1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2[N+](=O)[O-])CC1 169746286 OXRMGGBCHRVVEA-UHFFFAOYSA-N 433.314 2.951 30 50 IFEA in-vitro CC(=O)Nc1c(O)nc(SCC(=O)Nc2sc3c(c2C#N)CCCCCC3)[nH]c1=O 12731489 ZQIASTCWNCBYAH-UHFFFAOYSA-N 447.542 2.757 30 50 IFEA C=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1C(=O)CCCn1nnnc1CN1CCOCC1 23130215 MDXVHHMYWWUORA-YADHBBJMSA-N 436.560 2.760 30 50 IFEA C#CCN(Cc1cc(OC)ccc1OC[C@@H](O)CN1CCC(O)CC1)C1CCCCC1 55211655 LRRMNWZJTPEIEC-QHCPKHFHSA-N 430.589 2.660 30 50 IFEA C=CCN1C[C@@H](C(=O)N2CCOc3ccc(CN(CC)Cc4ccncc4)cc3C2)CC1=O 14990925 PQPBYOFUMJWVTH-QHCPKHFHSA-N 448.567 2.859 30 50 IFEA COc1ccc([C@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O 100640830 RNSUAPGYGDOXSG-NRFANRHFSA-N 426.513 2.864 30 50 IFEA Cc1[nH]nc(C(=O)NC[C@@H]2CCCN2C(=O)COc2ccc(C#N)cc2Cl)c1Cl 2325828618 MOHWBVQHRCHNMK-ZDUSSCGKSA-N 436.299 2.696 30 50 IFEA CCOc1ccc(-c2cc3c(=O)n(CCNC(=O)c4cccc(C#N)c4)ccn3n2)cc1 169781140 MCAJUORXUKSWSZ-UHFFFAOYSA-N 427.464 2.863 30 50 IFEA COc1ccc(/C=N/N=C2\SCC(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 8386657 JTFPPBNVXNQLEA-KRLZMICPSA-N 435.509 2.963 30 50 IFEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N3CCN[C@@H](CC)C3)nc2c1=O 72473762 DGYWYGPDXQRHGF-HNNXBMFYSA-N 425.920 2.826 30 50 IFEA C=CCn1c(=O)c(CN2CCC(C(N)=O)(N3CCCCC3)CC2)cc2cc3c(cc21)CCC3 14976588 CIQYQSRNFHUVGG-UHFFFAOYSA-N 448.611 2.982 30 50 IFEA C[C@H](C1CC1)N1C(=O)[C@H](CC(=O)NCCCN(C)C)S/C1=N\c1ccccc1C#N 1875260306 FQRLVOGERDZBOH-QBJJJSRZSA-N 427.574 2.746 30 50 IFEA C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(OCC)cc1)S(C)(=O)=O 2838654 LUNLAKLASDMZFY-INIZCTEOSA-N 445.541 2.794 30 50 IFEA COc1ccc(C(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2)cc1OC 252463747 YTSOEPRJNHAFCH-FXENKHCOSA-N 432.523 2.619 30 50 IFEA CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](OC(C)=O)C[C@@]21C 1772491626 NTDDKQGHIJOKSN-LTADKHTISA-N 444.524 2.699 30 50 IFEA C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H](NCc1ccc(Cl)cc1)C2 14537836 DPEJSTQIIUIWKD-LJQANCHMSA-N 427.980 2.757 30 50 IFEA O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1F)c1ccc(F)cc1 19884754 LFXABROQTBXGNZ-HXUWFJFHSA-N 428.435 2.875 30 50 IFEA C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)c3ccc(NC(C)=O)cc3)CC2)C1=O 11788412 GFFULFULRHPLNK-QHCPKHFHSA-N 426.517 2.774 30 50 IFEA O=C(CC[C@@H]1C(=O)OCN1C(=O)OCc1ccccc1)ONc1ccc([N+](=O)[O-])cc1 23549941 SWMUHAAWCSJTAO-QGZVFWFLSA-N 429.385 2.767 30 50 IFEA Cc1ccc(S(=O)(=O)N(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[C@H](C)CO)cc1 170006543 NOYJRLVWWNDABP-GOSISDBHSA-N 445.390 2.866 30 50 IFEA C#CCN(Cc1ccco1)C(=O)C[C@]1(c2ccccc2)CC(=O)N(Cc2ccncc2)C1=O 14888627 QSWLEMJFWWSGSP-AREMUKBSSA-N 441.487 2.924 30 50 IFEA C[C@@H]1CN(Cc2ccc(C#N)cc2)CCN1CC(=O)Nc1cc(Cl)ccc1-n1cncn1 170596429 ZBWCBQHSQRDTQM-QGZVFWFLSA-N 449.946 2.937 30 50 IFEA C#CCN1C(=O)[C@](O)(CC(=O)c2ccc([N+](=O)[O-])cc2)c2cc(Br)ccc21 1135019 QVNGVAHUWQUZDX-IBGZPJMESA-N 429.226 2.798 30 50 IFEA COc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)cc1OC(=O)c1ccc(C)cc1 16115025 WUQVMQWRDRRRSB-CBVHTYNASA-N 441.465 2.619 30 50 IFEA CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ncc(-c2cccc(C#N)c2)[nH]1 494628591 IWVBWBIMVYJGSU-OAQYLSRUSA-N 426.480 2.793 30 50 IFEA O=C1C(Cl)=C(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C(=O)c2ccccc21 661078 FBYGDVRXCCZLLL-UHFFFAOYSA-N 434.876 2.662 30 50 IFEA COC(=O)C[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1cc2cc3c(cc2[nH]c1=O)OCO3 217844526 SOHFPZVNHKRAAY-CQSZACIVSA-N 447.399 2.795 30 50 IFEA biogenic COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc(Br)c1OC 245226751 KAOBUIFRFVRRHR-XYWXULQOSA-N 431.286 2.853 30 50 IFEA C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H](NCc1ccccc1Cl)C2 14742503 FNWAGYSOJYOVAH-GOSISDBHSA-N 427.980 2.757 30 50 IFEA C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)cc1OC 15723977 VGQWTEKVGRCVNV-PDGQHHTCSA-N 427.482 2.714 30 50 IFEA CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 888090529 GRCWXHPFQUZOFQ-AAGCKJHSSA-N 446.540 2.923 30 50 IFEA CCOc1cc([C@@H]2NC(=S)NC(C)=C2C(C)=O)cc(I)c1O 1126588 RJVLMXVZSZJTNK-ZDUSSCGKSA-N 432.283 2.777 30 50 IFEA O=C(CCCCC/N=C1/NS(=O)(=O)c2ccccc21)N1CC[C@@H](Cc2ccncc2)C1 782839938 OTBWHHDZTJYBPW-IBGZPJMESA-N 440.569 2.772 30 50 IFEA N#Cc1cnn(-c2ccc(C(=O)NCc3noc(COc4ccc(Cl)cc4)n3)cc2)c1N 1875352474 IQYXVNFLDQMTAE-UHFFFAOYSA-N 449.858 2.872 30 50 IFEA CN(C)c1ccc(/C=N/NC(=N)S[C@H]2CC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1 6393211 YDAGEUJEFNCELU-QQZPLFJDSA-N 440.485 2.584 30 50 IFEA CN1C(=O)N(Cc2cccnc2)C(=O)C12CCN(Cc1ccc(C#CC(C)(C)O)cc1)CC2 14541886 LKWHWJNZOUKEKQ-UHFFFAOYSA-N 446.551 2.633 30 50 IFEA Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCc2ccccc2)cc1 147110273 VDKAUDYAZGYGDM-UHFFFAOYSA-N 438.542 2.967 30 50 IFEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3cccn3C)C(=O)[C@@]12C 253407725 KCJLNEHUDIJCDY-JYFCICGUSA-N 436.464 2.697 30 50 IFEA biogenic NC(=O)Cn1cc(/C=N\NS(=O)(=O)c2cc(Cl)ccc2Cl)c2ccccc21 32577596 LYRYZZOHURSEKA-WNFQYIGGSA-N 425.297 2.746 30 50 IFEA COCCN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)O)cc2)S/C1=N/c1ccccc1 95546349 SEHAYQWOTDLDTJ-BIBRTQAFSA-N 427.482 2.992 30 50 IFEA COc1cc2c(cc1OC)/C(=C1\C(=O)N/C(=C\C(=O)c3ccccc3)C1=O)NC(C)(C)C2 1772491546 WUEKSEGLBIXWTF-PJTLKFSUSA-N 432.476 2.805 30 50 IFEA NC(=O)C1(N2CCCCC2)CCN(C(=O)c2ccc(C#CC3(O)CCCCC3)cc2)CC1 8660939 UGWYGLOIDCFFRA-UHFFFAOYSA-N 437.584 2.679 30 50 IFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1F 16731260 DLSBAQFZQBJVEV-LJQANCHMSA-N 443.431 2.882 30 50 IFEA O=C(N=C1C=CC(=C(O)Nc2nc3ccccc3s2)C=C1)N[C@H]1CCS(=O)(=O)C1 334157974 DCENNZSWFYRMEG-AWEZNQCLSA-N 430.511 2.942 30 50 IFEA CCOC(=O)[C@@H](C)Oc1ccc([C@H]2NC(=O)NC(C)=C2C(C)=O)cc1Br 1126869 MIEQZNCRKWUCNV-BDJLRTHQSA-N 425.279 2.996 30 50 IFEA C=CCOc1ccc(/C=c2\sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)cc1OC 16733367 QCVJMCYLSNTKHC-CNJGYECJSA-N 449.488 2.785 30 50 IFEA COc1nc(N/C(O)=N/S(=O)(=O)c2ccccc2C(F)(F)F)nc(C(F)(F)F)n1 42685591 KVEQCVKVIFQSGC-UHFFFAOYSA-N 445.301 2.633 30 50 IFEA biogenic,in-vitro Cc1[nH]nc(C(=O)NC[C@H]2CCCN2C(=O)COc2ccc(C#N)cc2Cl)c1Cl 2325828617 MOHWBVQHRCHNMK-CYBMUJFWSA-N 436.299 2.696 30 50 IFEA C=CCn1cc(CN2CCCNC(=O)CC[C@@H](c3ccccc3)CCNC(=O)C2)c(C)n1 1875241648 DKAABXOYAHXGID-JOCHJYFZSA-N 437.588 2.770 30 50 IFEA Cc1c(/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)c(=O)n(-c2ccccc2)n1C 13616062 MOBHQAIGAMRIMK-QGZVFWFLSA-N 435.509 2.732 30 50 IFEA C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)C[N+](C)(C)C 257346692 LTNKVLZWZNPXCS-WXWOAPRPSA-N 444.592 2.844 30 50 IFEA CC(=O)O[C@@H](C)C(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@H](O)C[C@@]21C 257356306 HHPZZKDXAFJLOH-XSVRVAIESA-N 434.504 2.609 30 50 IFEA COc1ccc(/N=C2/S[C@@H](C(=O)N3CCN(c4ccccc4)CC3)CC(=O)N2C)cc1 61863488 MUHYZURFWFINJM-BBJJLJPOSA-N 438.553 2.995 30 50 IFEA CC(=O)N[C@@H](CC(C)C)c1nnc2n1CCN(Cc1ccc(C#CC(C)(C)O)cc1)CC2 14963579 GZGSVBUULGKXJK-QFIPXVFZSA-N 437.588 2.682 30 50 IFEA O=C(CC[C@H]1C(=O)OCN1C(=O)OCc1ccccc1)ONc1ccc([N+](=O)[O-])cc1 23549940 SWMUHAAWCSJTAO-KRWDZBQOSA-N 429.385 2.767 30 50 IFEA O=C(C[C@H]1S/C(=N/c2ccccc2)N(CCC2(O)CCC2)C1=O)Nc1cnccn1 1875254096 DCBCIUCHYMYLMY-CLXZYQIKSA-N 425.514 2.742 30 50 IFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccnc2)cc1OC 96514189 RBOJEDRNYQBFCO-NRFANRHFSA-N 448.479 2.964 30 50 IFEA Cc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C3/C(=O)Nc4ccc(Cl)cc43)S2)cc1 13381918 LBMORGJBJHQQKE-PFONDFGASA-N 433.898 2.920 30 50 IFEA C=CCNc1nc2ccc(C)cn2c(=O)c1/C=C1/SC(=S)N(C[C@@H]2CCCO2)C1=O 16247065 KAAMLGIDDFLGRS-KNGSKEOJSA-N 442.566 2.981 30 50 IFEA C=CC/N=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O 888088814 SCNQKMODOFQYOZ-QZIVACMESA-N 443.584 2.956 30 50 IFEA CC1(C)OB(c2ccc(OCCn3cc(CO[C@H]4CCCCO4)nn3)cc2)OC1(C)C 169809939 USXCUHBUPFYBBL-FQEVSTJZSA-N 429.326 2.700 30 50 IFEA O=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)NCC#Cc1cccc(F)c1 242048064 VSIWZIMDDRYQNX-UHFFFAOYSA-N 428.407 2.681 30 50 IFEA C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H](NCc1ccc(C)c(F)c1)C2 14537573 LEGSYMJZXUCXQI-IBGZPJMESA-N 425.552 2.551 30 50 IFEA C=CCSc1nnc(NC(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)s1 2671190 YSWBYHISGSQCJA-ZDUSSCGKSA-N 440.572 2.526 30 50 IFEA COC[C@@H](CN1C(=O)[C@@H](CC(=O)NCC(F)(F)F)S/C1=N/c1cccc(C)c1)OC 1875265344 GSJJXHSXTIEHIL-ZKLOWIPNSA-N 447.479 2.657 30 50 IFEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccnc1)c1ccc2c(c1)OCCO2 90530617 HIZUAWHEKXEMSQ-OAQYLSRUSA-N 446.463 2.718 30 50 IFEA CN(C)c1ccc2cc3ccc(N(C)C)cc3[n+](CCCC(=O)ON3C(=O)CCC3=O)c2c1 60272674 PNXBTYOHQMYNNF-UHFFFAOYSA-N 449.531 2.800 30 50 IFEA in-vitro C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F 245256385 PYRYQNICPQAOSV-VIVFDGCKSA-N 434.514 2.895 30 50 IFEA CCOC(=O)[C@H](C)Oc1ccc([C@@H]2NC(=O)NC(C)=C2C(C)=O)cc1Br 1126867 MIEQZNCRKWUCNV-ZBEGNZNMSA-N 425.279 2.996 30 50 IFEA N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)COc2ccsc2Cl)c1 1875254323 JDSQREWKVDNFNH-UHFFFAOYSA-N 435.708 2.920 30 50 IFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)o1 20029037 ADPJUNZCXPRHHI-TUIFFPIZSA-N 431.485 2.781 30 50 IFEA COc1ccc(C(=O)N2C[C@H](C#N)[C@]3(C2)C(=O)Nc2ccccc23)cc1-c1ccn(C)n1 1875255733 AAMJZXVIRWDKFI-FYSMJZIKSA-N 427.464 2.581 30 50 IFEA COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 9334487 VAXLWQOWODVJKE-QFIPXVFZSA-N 436.508 2.914 30 50 IFEA COc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)ccc1OCc1ccc(F)cc1 16115443 MNRAJDCWFGYKIC-KQFRHJRUSA-N 431.445 2.810 30 50 IFEA Cc1c(C#N)c(NC(=O)COC(=O)c2nnc(O)c3ccccc23)n(C[C@H]2CCCO2)c1C 952961976 VIDLRCUNKCUCAG-OAHLLOKOSA-N 449.467 2.600 30 50 IFEA CC/N=C1/S[C@H](CC(=O)Nc2ccc(I)cc2)C(=O)N1CC 16266431 CQNPNJYMSNVSLT-OPGVCCBYSA-N 431.299 2.960 30 50 IFEA C[C@H](NC(=O)N1CCN(c2nccnc2C#N)C[C@H]1C)c1nc(-c2cccc(F)c2)no1 464915288 XFRIERZHLUHJTH-KGLIPLIRSA-N 436.451 2.519 30 50 IFEA COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 13120461 FWPZQDZTLOPSID-QFIPXVFZSA-N 436.508 2.996 30 50 IFEA COc1cccc(CNC(=O)CC[C@@H]2CCCN(C(=O)C3=CC(=O)CC(C)(C)O3)C2)c1 12706018 FJFBONZZPQBQKC-KRWDZBQOSA-N 428.529 2.982 30 50 IFEA N#C[C@@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1)c1cccc(Cl)c1 1875363536 IGYSPNFJLDHMGB-MSOLQXFVSA-N 448.888 2.782 30 50 IFEA N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)[C@H]2COC[C@H]2c2ccccc2)c1 1875350323 IKZBMSXCVYTUJL-IRXDYDNUSA-N 435.299 2.556 30 50 IFEA C#CCCC1(CCC(=O)Nc2cc(F)cc(NC3CCN(S(C)(=O)=O)CC3)c2)N=N1 2325894767 NZCRSOZRXPEDFX-UHFFFAOYSA-N 435.525 2.956 30 50 IFEA C=CCn1c(-c2ccccc2F)nnc1S(=O)(=O)CC(=O)N(C1CC1)[C@@H](C)C1CC1 170617093 NSEBXCBOLYAOOE-AWEZNQCLSA-N 432.521 2.833 30 50 IFEA COc1ccccc1NC(=O)C[C@H]1S/C(=N\N=C(/C)c2ccc([N+](=O)[O-])cc2)NC1=O 12343023 SCWAYSPRNADKSB-UXHMZNKVSA-N 441.469 2.944 30 50 IFEA COC(=O)c1ccccc1C/N=C(/O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1 328590295 DXJWOOYRLBVEST-UHFFFAOYSA-N 432.498 2.771 30 50 IFEA Cc1cc(C)n(N2C(=O)C[C@H](c3ccc4c(c3)OCO4)C3=C2CCCC3=O)c(=O)c1C#N 12446025 WLYXVDXAUAGRMQ-MRXNPFEDSA-N 431.448 2.725 30 50 IFEA COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)cc(OC)c1OC 20029646 SMPOXFSREPVDNX-SFHVURJKSA-N 446.525 2.914 30 50 IFEA CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 13550887 RGTLMABTBDAONM-OAQYLSRUSA-N 440.496 2.979 30 50 IFEA CN/C(=N/c1ccccc1OC)S[C@@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O 95546354 MYOCWRMJHNNCNV-QGZVFWFLSA-N 427.482 2.754 30 50 IFEA COC(=O)C[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1cc2cc3c(cc2[nH]c1=O)OCO3 217844451 SOHFPZVNHKRAAY-AWEZNQCLSA-N 447.399 2.795 30 50 IFEA biogenic N#Cc1c(NS(=O)(=O)c2cc(Br)cc3cccnc23)nc2n1CCS2 460724850 JEIGZNWUNRQNJN-UHFFFAOYSA-N 436.316 2.972 30 50 IFEA COC[C@H](C)NC(=O)[C@H](C#N)/C(=N/Cc1ccccc1)NCCc1nc(C)c(C)s1 225506309 ZCZJTUKOINYTMF-HNAYVOBHSA-N 427.574 2.782 30 50 IFEA C=CCn1c(SCC(=O)OCC)nc2ccc(I)cc2c1=O 1108937 ZUJYABDPYOVTHC-UHFFFAOYSA-N 430.267 2.842 30 50 IFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccn2)cc1OC 20229028 YLVZPWQZAHJOLI-HXUWFJFHSA-N 425.485 2.629 30 50 IFEA COc1ccc(N2C(=O)C[C@@H](SC(=N)N/N=C/c3ccc(N(C)C)cc3)C2=O)cc1 100496364 NHDFFRKHODCVLU-ZMPUUUETSA-N 425.514 2.685 30 50 IFEA C#CCN(C)CCCNC(=O)c1ccc2c(=O)n(-c3cccc(C)c3C)c(S)nc2c1 1468545999 NQORRQNXEMNWGT-UHFFFAOYSA-N 434.565 2.976 30 50 IFEA C=CCNC(=O)c1c(Cc2cccc(F)c2)n(CCCN2CCOCC2)c(C)cc1=O 20166902 HKBRMXVMMDWAIF-UHFFFAOYSA-N 427.520 2.525 30 50 IFEA C#CC[C@]1(C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)CCCN1C(=O)OC(C)(C)C 241171109 KEGOLFMMNMXTDJ-OAQYLSRUSA-N 439.434 2.952 30 50 IFEA C=CCN1C(=O)[C@]2(N[C@H](CCSC)[C@H]3C(=O)N(CCCC)C(=O)[C@@H]32)c2ccccc21 248237542 NCNIDYUNYSXZSI-UYCVCSCRSA-N 427.570 2.541 30 50 IFEA CO[C@@H](C(=O)NS(=O)(=O)c1cc(Br)cc(C#N)c1)c1ccccc1F 1875350547 RLOLLHDXSNYSGB-OAHLLOKOSA-N 427.251 2.652 30 50 IFEA COc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)ccc1OCc1ccccc1F 6624958 IBGJDGFLRISYQM-MMXTWKRJSA-N 431.445 2.810 30 50 IFEA CC(=O)N[C@H](CC(C)C)c1nnc2n1CCN(Cc1ccc(C#CC(C)(C)O)cc1)CC2 14963575 GZGSVBUULGKXJK-JOCHJYFZSA-N 437.588 2.682 30 50 IFEA CC(C)(C)OC(=O)N1CCN(CC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1 170006452 SDKLLTGPODYCAB-UHFFFAOYSA-N 430.354 2.721 30 50 IFEA CCOC(=O)[C@@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)O[C@H](C)COC)C1 245312537 VRNMYRSDOYQESS-ZACQAIPSSA-N 440.500 2.595 30 50 IFEA C[C@@H](ON=C1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)O 43833237 MQTMHRXULFJFOC-ZCFIWIBFSA-N 447.272 2.542 30 50 IFEA C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)C[C@]1(c2cccc(OC)c2)CC(=O)N(CCOC)C1=O 12245514 UFZGQECWWGDJAA-BSWQBHCVSA-N 440.540 2.850 30 50 IFEA C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)NCc2cn3c(C)cccc3n2)c1=O 15071693 URCUUIMMIGKMJU-UHFFFAOYSA-N 433.512 2.765 30 50 IFEA COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1 8779813 BOKJBBJIRQHZLL-QFIPXVFZSA-N 436.508 2.914 30 50 IFEA Cc1c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)cnn1-c1ccccc1 13282784 YFGCULFQZCEZSM-OAQYLSRUSA-N 431.496 2.716 30 50 IFEA COc1ccc(CN2CCN(Cc3ccc(C#CCCO)cc3)C[C@H]2CCO)c(F)c1 104501452 KUKBPMGSSIBCHK-HSZRJFAPSA-N 426.532 2.637 30 50 IFEA CCOC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C 254045592 MGGJLUDZHXFKCV-LTUIBYKTSA-N 434.529 2.962 30 50 IFEA CO[C@H](C(=O)NS(=O)(=O)c1cc(Br)cc(C#N)c1)c1ccccc1F 1875350546 RLOLLHDXSNYSGB-HNNXBMFYSA-N 427.251 2.652 30 50 IFEA CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](OC(C)=O)C[C@@]21C 253533761 IZCYHZAQYDURFA-JJVOIJNMSA-N 446.540 2.923 30 50 IFEA CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C 135776626 GDHVOWYSNMKQPU-AVOSJSIYSA-N 432.488 2.675 30 50 IFEA C[C@@H](C1CC1)N1C(=O)[C@H](CC(=O)NCCCN(C)C)S/C1=N\c1ccccc1C#N 1875260305 FQRLVOGERDZBOH-OLKASRBJSA-N 427.574 2.746 30 50 IFEA C=CCOc1ccc(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1OC 2362911 XHYYLLMFWGPQRY-BVTUPMQUSA-N 425.553 2.648 30 50 IFEA O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1cccs1 8871838 MBCVHPFSMIMELC-SFHVURJKSA-N 443.481 2.567 30 50 IFEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(O)c(OC)c1 9019939 FLRZTVRYRONFHW-HXUWFJFHSA-N 427.453 2.943 30 50 IFEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](N(CC)CCN(CC)CC)C2 23353550 DWAYPFVIVCRIPC-LJQANCHMSA-N 433.666 2.779 30 50 IFEA N#CC1(CS(=O)(=O)N2CC[C@](c3nc(-c4ccccc4)no3)(C(F)(F)F)C2)CC1 952892945 KGRCNWSEGNHRLC-KRWDZBQOSA-N 426.420 2.876 30 50 IFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1F 16731266 WXPZTBXGXQEWGS-LJQANCHMSA-N 443.431 2.882 30 50 IFEA COc1ccc(C(=O)N2C[C@@H](C#N)[C@]3(C2)C(=O)Nc2ccccc23)cc1-c1ccn(C)n1 1875255734 AAMJZXVIRWDKFI-GYCJOSAFSA-N 427.464 2.581 30 50 IFEA C=CCN1C(=O)/C(=C2\SC(N3CCOCC3)=NC2=O)c2cc(Br)ccc21 1299887 GMKOWJIRUQIASB-PFONDFGASA-N 434.315 2.654 30 50 IFEA CCOC(=O)Cn1c(C)c(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c2ccccc21 245226873 QCCRIMXUURVUJL-DZYCWQQVSA-N 431.492 2.900 30 50 IFEA N#Cc1ccc(-c2ccc(OC[C@@H](O)CN3C(=O)c4ccccc4S3(=O)=O)cc2)cc1 864263 BCGFEGPVEHIOKX-IBGZPJMESA-N 434.473 2.810 30 50 IFEA CCOC(=O)c1c(NC(=O)N(C)[C@@H](CO)c2cccc(F)c2)c(C#N)cn1CCOC 1875262664 SLLRTYOUCLOUME-KRWDZBQOSA-N 432.452 2.519 30 50 IFEA CC(C)(Oc1ccccc1)C(=O)N=[S@@](C)(=O)C1CCN(c2cc(C#N)ncn2)CC1 2332238551 CCIJJWFCTOYHCP-PMERELPUSA-N 427.530 2.799 30 50 IFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1F 4787867 LBNHQZSYZAQARQ-WILYLXEWSA-N 431.460 2.628 30 50 IFEA COc1cc(OC)c(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1Br 239038563 DLNHTZDDFLKBTB-OIXHTRDQSA-N 431.286 2.853 30 50 IFEA O=C(O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(=O)O 95676627 QPFPCCRSQCFOIH-UHFFFAOYSA-N 438.073 2.762 30 50 IFEA in-vitro O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccnc1)c1ccc(F)cc1 19884295 BLZUDLHRDQQRAQ-HXUWFJFHSA-N 425.460 2.521 30 50 IFEA CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3C[C@@H](OC(C)=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 254443500 OTJRAKWLHKLUFY-QGBCRUOUSA-N 446.540 2.923 30 50 IFEA COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)cc1 19884329 SCFVJLMLJXTNDM-LJQANCHMSA-N 428.510 2.667 30 50 IFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 19885414 QJPRWFWMMFKTSR-IBGZPJMESA-N 425.441 2.743 30 50 IFEA Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)s1 8817762 LYNKRAONJCMQSB-INIZCTEOSA-N 433.555 2.732 30 50 IFEA C=CCO[C@@H]1[C@@H](OC(C)=O)[C@H](Sc2ccccc2)O[C@H](COC(C)=O)[C@H]1OC(C)=O 44075543 AEZBNOXQHIZNTR-ADAARDCZSA-N 438.498 2.501 30 50 IFEA COc1ccc(/N=C2/S[C@H](C(=O)N3CCN(c4ccccc4)CC3)CC(=O)N2C)cc1 61863490 MUHYZURFWFINJM-TWMRLEJJSA-N 438.553 2.995 30 50 IFEA O=C(C[C@H]1[C@@]2([N+](=O)[O-])C=CC(=O)[C@@]1([N+](=O)[O-])CN(Cc1ccccc1)C2)c1ccccc1 217530705 QRVOIJURZDHSOJ-MDNUFGMLSA-N 435.436 2.561 30 50 IFEA C=CCn1c(C/C(O)=N/c2ccc(C)cc2C)nnc1SCC(=O)N1CCOCC1 9190136 BWMZXHFMPKMHCI-UHFFFAOYSA-N 429.546 2.863 30 50 IFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(F)cc1 4766340 VQYOKPAOCCSANK-OEPMTFCVSA-N 431.460 2.628 30 50 IFEA CC(=O)ON1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 222181705 HUBLHYZXWRHOHY-ZCZDTUGYSA-N 427.882 2.911 30 50 IFEA COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 8871746 UBWCBXSAHNUFGW-HXUWFJFHSA-N 426.469 2.589 30 50 IFEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCCc1ccccc1Cl)C2 14746841 MQBYZKWUZHSEPL-SFHVURJKSA-N 428.964 2.885 30 50 IFEA C=CCN(CC=C)C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(Cc2nonc2C)C3=O)C1 11913063 JSMFADZAGUFSHX-KRWDZBQOSA-N 449.511 2.591 30 50 IFEA C#Cc1cc(C=O)cc(CN2CCN(C(=O)Cc3sc(-c4cc[nH]n4)nc3C)[C@@H](C)C2)c1 1875375435 BUKZIPYCPDUCJN-INIZCTEOSA-N 447.564 2.911 30 50 IFEA C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 2838095 BLEMDJJXCAWJKB-UHFFFAOYSA-N 435.933 2.969 30 50 IFEA C[C@](O)(CS(=O)(=O)c1ccccc1F)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 35644358 YIUWHKCCUUFPGY-KRWDZBQOSA-N 430.379 2.880 30 50 IFEA in-vitro CC1(C)OB(c2cnn(-c3ccc(S(=O)(=O)NC4CCCCC4)cc3)c2)OC1(C)C 170006286 QLLORYYLHACCSB-UHFFFAOYSA-N 431.367 2.783 30 50 IFEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COP(=O)(O)O 1857526126 NVDJORDAHOURAX-VWRJANRGSA-N 426.446 2.928 30 50 IFEA CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](OC(C)=O)C[C@]21C 2080831741 NTDDKQGHIJOKSN-YGOQGLQNSA-N 444.524 2.699 30 50 IFEA C=CC[C@H](NC(=O)c1ccc(Cl)c(-c2cn([C@@H]3CCCN(CC)C3=O)nn2)c1)C(=O)O 1875354097 QWMXAJZEICKVDE-FUHWJXTLSA-N 445.907 2.541 30 50 IFEA C[C@@H](NC(=O)N1CCN(c2nccnc2C#N)C[C@H]1C)c1nc(-c2cccc(F)c2)no1 464915290 XFRIERZHLUHJTH-ZIAGYGMSSA-N 436.451 2.519 30 50 IFEA COc1cc(/C=N/N=C2/NC(=O)[C@H](CC(=O)Nc3cccc(C)c3C)S2)ccc1O 1212863 NLEWYIJOMODNJP-QPHXDFOYSA-N 426.498 2.968 30 50 IFEA C=CCc1ccc(OCCOc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2)c(OC)c1 2977730 URKLXLJYGOPYEJ-UHFFFAOYSA-N 438.505 2.796 30 50 IFEA O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccncc1)c1cc2ccccc2o1 8860034 PJMQYSBQFWXDEO-NRFANRHFSA-N 433.464 2.738 30 50 IFEA O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(F)cc1)c1ccc(F)cc1 19333054 JMZUVLUWMKSLRS-FQEVSTJZSA-N 428.435 2.875 30 50 IFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1OC 20134907 AHTMWYLLWLIWLB-FQEVSTJZSA-N 425.485 2.629 30 50 IFEA Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)c1 20166812 AFQCJLDEGWNMLX-JOCHJYFZSA-N 435.524 2.999 30 50 IFEA CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ncc(-c2cccc(C#N)c2)[nH]1 494628590 IWVBWBIMVYJGSU-NRFANRHFSA-N 426.480 2.793 30 50 IFEA CCOc1cc([C@H]2NC(=S)NC(C)=C2C(C)=O)cc(I)c1O 1126589 RJVLMXVZSZJTNK-CYBMUJFWSA-N 432.283 2.777 30 50 IFEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(O)c(OC)c1 9019364 FLRZTVRYRONFHW-FQEVSTJZSA-N 427.453 2.943 30 50 IFEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1c(F)ccc(C)c1F)C2 14537238 KABOOKHZIYCFJF-MRXNPFEDSA-N 430.499 2.775 30 50 IFEA COc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3)S2)c(OC)c1 16115610 GCIPONQRFAXRSN-FNLSEGDXSA-N 426.498 2.963 30 50 IFEA COc1ccc(/C(C)=N/NC(=N)S[C@@H]2CC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1 96430091 GPZOSOOKYCEUKD-ORWNMUSCSA-N 441.469 2.917 30 50 IFEA C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 252383383 RMGWVPUCEBTLGP-CFLCSOGOSA-N 448.541 2.890 30 50 IFEA O=[N+]([O-])c1cc2c(cc1/C=N/Nc1nc3nonc3nc1Nc1ccc(F)cc1)OCO2 16675772 ODVNXBGTSHYHKE-IFRROFPPSA-N 438.335 2.978 30 50 IFEA C=CCC1(CC=C)CCCN1C(=O)C[C@H]1C(=O)NCCN1Cc1ccc(OC)c(OC)c1 11716892 DEHXNIHDWMBMAT-FQEVSTJZSA-N 441.572 2.908 30 50 IFEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NCCc1cccc(OC)c1)C2 14542615 UBLXZGJBZBDEPN-IBGZPJMESA-N 440.613 2.956 30 50 IFEA C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCc3ccccc3[N+](=O)[O-])c(OC)c2)C1=O 831536 HWXDSRNDPHCRNL-WJDWOHSUSA-N 437.408 2.830 30 50 IFEA C=CCNC(=O)c1cn([C@@H](C)CC)cc(C(=O)N2CCN(Cc3cccs3)CC2)c1=O 14998068 PNPVOYPESLPESG-KRWDZBQOSA-N 442.585 2.755 30 50 IFEA C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 252383318 GMXGKUIUZPUYLI-MULLBJCYSA-N 430.551 2.751 30 50 IFEA N/C(=N\c1nc(CSc2nnc(N)s2)cc(=O)[nH]1)Nc1ccc(Cl)cc1Cl 2433518 WXSYZBXIYAUAQW-UHFFFAOYSA-N 443.345 2.861 30 50 IFEA COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(NCc3c[nH]nc3C)C[C@H]1C)C2=O 888088772 QSNOIQXQVKCVFE-LADRHHBVSA-N 431.876 2.985 30 50 IFEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NCc1cccc(OC)c1)C2 14536695 AJPZFZRIBSIPKJ-SFHVURJKSA-N 426.586 2.914 30 50 IFEA C#CCN1C(=O)[C@](O)(CC(=O)c2ccc(I)cc2)c2ccccc21 1137640 UQTMEIHDVPPJFL-IBGZPJMESA-N 431.229 2.732 30 50 IFEA COc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)c1 13537159 VEFVZNVBTCFRJZ-FQEVSTJZSA-N 426.469 2.507 30 50 IFEA C[C@H](ON=C1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)O 43833232 MQTMHRXULFJFOC-LURJTMIESA-N 447.272 2.542 30 50 IFEA C=CC[C@H]1CC=C[C@H](C)N1C(=O)C[C@]1(c2cccc(OC)c2)CC(=O)N(CCOC)C1=O 209494197 UFZGQECWWGDJAA-KHOMTPLRSA-N 440.540 2.850 30 50 IFEA CCN(CC(=O)Nc1cccc(OC)c1)C(=O)C(=O)/C=C/c1ccc(OC)c(OC)c1 170614571 DVFSURKDWCTXDV-PKNBQFBNSA-N 426.469 2.782 30 50 IFEA CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](C)C2)[C@@]12C(=O)Nc1ccc(Br)cc12 2443745 NNJHQYBRBYFPIO-GSDQLPOLSA-N 447.285 2.656 30 50 IFEA C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)C[N+](C)(C)C 257346693 LTNKVLZWZNPXCS-YXKHNTTNSA-N 444.592 2.844 30 50 IFEA COc1ccc(CN2C=C(C(=O)OCc3cccc(C#N)c3)C(C)=NS2(=O)=O)cc1 169755773 AFJVPRMFLJMPJU-UHFFFAOYSA-N 425.466 2.715 30 50 IFEA C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)NCCc2cccc(OC)c2)c1=O 11815310 NQKABBXHHHKCTO-UHFFFAOYSA-N 449.507 2.695 30 50 IFEA C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCc2ccccc2)[C@]12C(=O)Nc1ccccc12 12437122 WTEISBJXCYGYQD-RUZDIDTESA-N 446.459 2.824 30 50 IFEA C=C(C)COc1ccc([C@@H](CC(=O)OC)c2oc(CN3CCOCC3)cc(=O)c2O)cc1 217703141 ZSTCXNKRHZQHLV-HXUWFJFHSA-N 443.496 2.828 30 50 IFEA biogenic C#CCCC1(CCC(=O)Nc2cnn([C@H]3COCCN(C(=O)OC(C)(C)C)C3)c2)N=N1 2325895042 RPUIWGRCQOJBKG-QGZVFWFLSA-N 430.509 2.986 30 50 IFEA COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCNC(C)=O)ccc1O 9370498 LKVCXRNQCITHIE-IBGZPJMESA-N 444.871 2.769 30 50 IFEA C=CCSc1nnc(NC(=O)CSc2n[nH]c(N/N=C/c3ccc(O)cc3)n2)s1 20161162 REBDHICHIXKMAP-CAOOACKPSA-N 448.559 2.817 30 50 IFEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(O)c(OC)c1 240825162 QNONCVJEOYXUBE-FOPRYUNUSA-N 443.496 2.965 30 50 IFEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)C=C[C@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)C[N+](C)(C)C 253529586 LTNKVLZWZNPXCS-YELIXYNOSA-N 444.592 2.844 30 50 IFEA O=C(O)C[C@@H]1SC(N/N=C/c2cccc(OC(=O)c3ccc(Cl)cc3)c2)=NC1=O 6974584 AVDMWSZZNFNBDK-LKKXKRCMSA-N 431.857 2.955 30 50 IFEA CC/N=C1/S[C@@H](CC(=O)Nc2ccc(I)cc2)C(=O)N1CC 16266424 CQNPNJYMSNVSLT-FUYOWACXSA-N 431.299 2.960 30 50 IFEA N#Cc1c(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)sc2c1CCCC2 20493969 DFCUGAMGSKZFQX-UHFFFAOYSA-N 438.553 2.984 30 50 IFEA Cc1cc(C)n(N2C(=O)C[C@@H](c3ccc4c(c3)OCO4)C3=C2CCCC3=O)c(=O)c1C#N 12446024 WLYXVDXAUAGRMQ-INIZCTEOSA-N 431.448 2.725 30 50 IFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 19885412 QJPRWFWMMFKTSR-LJQANCHMSA-N 425.441 2.743 30 50 IFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)cc1C 13451251 ROEJDMSTKSWMDP-HXUWFJFHSA-N 442.537 2.976 30 50 IFEA C=C1CCC(CNc2nc(C)ccc2S(=O)(=O)N2[C@H]3CCC[C@H]2CC(=O)NC3)CC1 1875343229 UQIUTNXSMYAHIP-OALUTQOASA-N 432.590 2.980 30 50 IFEA COc1cc(OC)c(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1Br 245309472 DLNHTZDDFLKBTB-HBJHYJNTSA-N 431.286 2.853 30 50 IFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(F)c1 4787754 AVWUQCUEXPVDKZ-OEPMTFCVSA-N 431.460 2.628 30 50 IFEA Cc1ncn(Cc2cccc(NC(=O)N3CCN(c4nccnc4C#N)C[C@H]3C)c2)c1C 2325737902 YWGOKKUWBFCSDF-MRXNPFEDSA-N 430.516 2.953 30 50 IFEA COc1ccc(/C(N)=N/OC(=O)c2ccccc2I)cc1OC 8914752 IYSXPFFOUYMOLM-UHFFFAOYSA-N 426.210 2.786 30 50 IFEA CC(=O)O[C@@H]1CC[C@]2(C#N)[C@H]3CC[C@]4(C)[C@H]([C@@H]5C=CC(=O)O5)CC[C@]4(O)[C@H]3CC[C@]2(O)C1 253981761 SHENECVDVUHQOP-UODAZPPYSA-N 443.540 2.792 30 50 IFEA C[C@H](NC(=O)N1CCN(c2nccnc2C#N)C[C@@H]1C)c1nc(-c2cccc(F)c2)no1 464915287 XFRIERZHLUHJTH-KBPBESRZSA-N 436.451 2.519 30 50 IFEA N#CC1(CS(=O)(=O)N2CC[C@@](c3nc(-c4ccccc4)no3)(C(F)(F)F)C2)CC1 952892948 KGRCNWSEGNHRLC-QGZVFWFLSA-N 426.420 2.876 30 50 IFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1OC 2741171 OQCPDKWVQQHIGJ-IBGZPJMESA-N 431.485 2.870 30 50 IFEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NCc1ccccc1OC)C2 14537994 GNHFSTRITZXCQX-SFHVURJKSA-N 426.586 2.914 30 50 IFEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1cc(-c3ccccc3)on1)C2 14746881 MZUUKRRULGWBLU-LJQANCHMSA-N 447.539 2.844 30 50 IFEA CCOC(=O)c1c(NC(=O)N(C)[C@H](CO)c2cccc(F)c2)c(C#N)cn1CCOC 1875262665 SLLRTYOUCLOUME-QGZVFWFLSA-N 432.452 2.519 30 50 IFEA CCCn1cc(C(=O)N=[S@](C)(=O)C2CCN(c3nc(C)c(C#N)cc3Cl)CC2)nn1 2332238907 PGWLOMTWCKKPIG-SSEXGKCCSA-N 449.968 2.824 30 50 IFEA C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H](NCCc1cccc(Cl)c1)C2 14542475 LEKNILKAZOSLOG-FQEVSTJZSA-N 442.007 2.800 30 50 IFEA N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)[C@H]2COc3ccc(Cl)cc32)c1 1875263289 HBDMMBYYBGYKEU-AWEZNQCLSA-N 441.690 2.955 30 50 IFEA COc1ccc(C(=O)N2C[C@@H](C#N)[C@@]3(C2)C(=O)Nc2ccccc23)cc1-c1ccn(C)n1 1875255736 AAMJZXVIRWDKFI-VOIUYBSRSA-N 427.464 2.581 30 50 IFEA CC(C)(O)C#Cc1cccc(C(=O)N2CCC[C@@H](CNS(=O)(=O)c3cccs3)C2)c1 12579706 WKERVAOEEQVJOR-SFHVURJKSA-N 446.594 2.701 30 50 IFEA CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 888090531 GRCWXHPFQUZOFQ-WDSRYGJSSA-N 446.540 2.923 30 50 IFEA C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc1OCC 2994374 JSQAMGGTSCCMLS-UKTHLTGXSA-N 449.326 2.673 30 50 IFEA C[C@H]1CN(Cc2ccc(C#N)cc2)CCN1CC(=O)Nc1cc(Cl)ccc1-n1cncn1 170596430 ZBWCBQHSQRDTQM-KRWDZBQOSA-N 449.946 2.937 30 50 IFEA COc1ccc(-c2csc(C3=C(N)N(c4ccc5c(c4)NC(=O)CO5)CC3=O)n2)cc1 218144510 XOGDBHYUFPHNFN-UHFFFAOYSA-N 434.477 2.866 30 50 IFEA C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1 245324851 ALRTVVBESAYMHI-VIVFDGCKSA-N 434.514 2.895 30 50 IFEA C=CCc1cc(CNC(=O)N2C[C@@H](C(=O)NC)Oc3ccccc32)cc(OC)c1OC 1875258030 UKTZYAANKZUYDP-FQEVSTJZSA-N 425.485 2.656 30 50 IFEA C#CCCC1(CCNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2F)N=N1 2325900121 LSGPDJWAQCQVSG-IBGZPJMESA-N 442.516 2.797 30 50 IFEA 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)c1O 245226746 JURNQTMTOUVBQE-XTPYWUFDSA-N 431.286 2.940 30 50 IFEA COc1ccc(C(=O)N2C[C@H](C#N)[C@@]3(C2)C(=O)Nc2ccccc23)cc1-c1ccn(C)n1 1875255735 AAMJZXVIRWDKFI-UPCLLVRISA-N 427.464 2.581 30 50 IFEA COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc(Br)c1OC 245226750 KAOBUIFRFVRRHR-NNWUJNNLSA-N 431.286 2.853 30 50 IFEA CN(CCc1ccccn1)C(=O)CC[C@H]1CCCN(C(=O)C2=CC(=O)CC(C)(C)O2)C1 11754101 XTWIBXNUIAPUSA-GOSISDBHSA-N 427.545 2.753 30 50 IFEA COc1ccc([C@@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O 100640831 RNSUAPGYGDOXSG-OAQYLSRUSA-N 426.513 2.864 30 50 IFEA N#Cc1cccc(CN2C(=O)CC[C@@H]2C(=O)Nc2ccc(F)c(N3CCCNC3=O)c2)c1 1875259434 PSUYNLHZDUANBP-LJQANCHMSA-N 435.459 2.747 30 50 IFEA C#CCN(Cc1ccco1)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(Cc2ccncc2)C1=O 14888625 QSWLEMJFWWSGSP-SANMLTNESA-N 441.487 2.924 30 50 IFEA C[C@H](Oc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 245325618 GMXGKUIUZPUYLI-RTCLYVCCSA-N 430.551 2.751 30 50 IFEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)cc1 8779137 LYGVYAOSXBZOHF-OAQYLSRUSA-N 440.496 2.977 30 50 IFEA CC(C)N1CCC(N2CCN(Cc3ccc(C#CC(C)(C)O)s3)C[C@H]2CCO)CC1 104426167 LAZBPLWNPOFVQD-OAQYLSRUSA-N 433.662 2.612 30 50 IFEA C[C@H]1c2ccc(Cl)n2CCN1CC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 225843562 MZQZKXMBEWHHTE-AWEZNQCLSA-N 449.964 2.627 30 50 IFEA C=CCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 2961274 OTDJMKSQXSHOQQ-UHFFFAOYSA-N 437.359 2.985 30 50 IFEA O=C(O)C[C@H]1S/C(=N/N=C/c2cccc(OC(=O)c3ccc(Cl)cc3)c2)NC1=O 16115270 AVDMWSZZNFNBDK-SBUZPKSBSA-N 431.857 2.955 30 50 IFEA O=C1Nc2ccccc2/C1=C1/SC(=S)N(/N=C/c2cc([N+](=O)[O-])ccc2O)C1=O 38183047 CPLHTHHLCGNPLL-GISUXGMCSA-N 426.435 2.858 30 50 IFEA CC(C)N1CCC(N2CCN(Cc3ccc(C#CC(C)(C)O)cc3)C[C@H]2CCO)CC1 104630099 CYWFRRRHQIWAKA-RUZDIDTESA-N 427.633 2.550 30 50 IFEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(O)c(OC)c1 19638159 HINJDGKTYIISTG-UOXRKKOCSA-N 443.496 2.967 30 50 IFEA C=CCn1c(=N)c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3ccccc3nc21 100633083 SXJICZVYRWWMIV-UHFFFAOYSA-N 426.885 2.801 30 50 IFEA CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCC(Nc3ccc(C#N)cn3)CC2)cc1 170598379 AUPQZLLUGCPFIT-UHFFFAOYSA-N 441.557 2.700 30 50 IFEA N#Cc1cc([N+](=O)[O-])c(NCc2ccc(C(N)=O)cc2)cc1NCc1ccc(C(N)=O)cc1 225816095 KGBOXBZIGXYCAL-UHFFFAOYSA-N 444.451 2.888 30 50 IFEA Cc1c(Br)c(C)n(NC(=O)c2cnn(Cc3ccccc3)c2)c(=O)c1C#N 408515218 HDBLIFLWYUFOFF-UHFFFAOYSA-N 426.274 2.728 30 50 IFEA C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)c1=O 14987158 MDUJLSJTYHUIQO-FQEVSTJZSA-N 448.567 2.884 30 50 IFEA CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3C[C@@H]4O[C@@]45CC4(CC[C@]5(C)[C@@H]3CC[C@@]21C)OCCO4 1772491943 LSTFSOPGALLTSJ-DAEZYOAKSA-N 448.556 2.767 30 50 IFEA C#CCCC1(CCNC(=O)CNC(=O)[C@H]2c3ccccc3C(=O)N2Cc2ccccc2)N=N1 2325900111 LDUHKRWFVWDTHG-JOCHJYFZSA-N 443.507 2.582 30 50 IFEA C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)Nc1cccc(C(=O)Nc2ccccn2)c1 481276024 NSLKQWOMSXLQLC-HNNXBMFYSA-N 449.492 2.511 30 50 IFEA CC1(C)OB(c2cc(C(=O)N3CCCC3)c(B3OC(C)(C)C(C)(C)O3)s2)OC1(C)C 1772572638 FOBZXNAXFDQTGW-UHFFFAOYSA-N 433.188 2.583 30 50 IFEA C=CCn1c(SCC(=O)N2CCOCC2)nnc1-c1cc(Br)ccc1O 9186380 PEZJUUWQIVFGGU-UHFFFAOYSA-N 439.335 2.550 30 50 IFEA O=C(/C=C/c1ccc2c(c1)CCO2)NCC#CCNC(=O)/C=C/c1ccc2c(c1)CCO2 1875259478 RCSLVKVEOGJDEX-NXZHAISVSA-N 428.488 2.519 30 50 IFEA CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](C)C2)[C@@]12C(=O)Nc1ccc(Br)cc12 2443746 NNJHQYBRBYFPIO-GWNMQOMSSA-N 447.285 2.656 30 50 IFEA N#Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)N2CCCN2[C@H]3c2ccc(Br)cc2)cc1 136649012 CBMAMNOFCPYNPT-GBESFXJTSA-N 437.297 2.856 30 50 IFEA COc1c(B2OC(C)(C)C(C)(C)O2)cc(I)nc1Br 169794264 LJRCANFSJHSRDU-UHFFFAOYSA-N 439.884 2.757 30 50 IFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)cc1C 13451255 ROEJDMSTKSWMDP-FQEVSTJZSA-N 442.537 2.976 30 50 IFEA C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CCCC(=O)O)C1=O 2507302 YMFQHENAIYWSBK-KAMYIIQDSA-N 444.538 2.667 30 50 IFEA N[C@@H](CCCNC(=N/C(=O)OCc1ccccc1)/N=C(\O)OCc1ccccc1)C(=O)O 15721406 YVEVTHZNIALJHD-SFHVURJKSA-N 442.472 2.592 30 50 IFEA in-vitro N#Cc1ccc(-c2ccc(OC[C@H](O)CN3C(=O)c4ccccc4S3(=O)=O)cc2)cc1 864264 BCGFEGPVEHIOKX-LJQANCHMSA-N 434.473 2.810 30 50 IFEA COC[C@H](C)CN1C(=O)[C@H](CC(=O)Nc2cnccn2)S/C1=N\c1ccccc1F 1875252188 IBYJNKJKBNJVGC-PEJPGGHYSA-N 431.493 2.859 30 50 IFEA N#Cc1c[nH]c2cnc(OCCN3CCNC3=O)cc2c1=Nc1ccc(F)c(Cl)c1 1875302337 LOWBFUZXXUAOCV-UHFFFAOYSA-N 426.839 2.863 30 50 IFEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCCCN1CCCC1=O)C2 14745339 BNXRNISNKULBHX-IBGZPJMESA-N 427.593 2.545 30 50 IFEA COc1cc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3cccc(C)c3C)S2)ccc1O 15768164 NLEWYIJOMODNJP-NMONLQQWSA-N 426.498 2.968 30 50 IFEA Cc1c(C#N)c(NC(=O)COC(=O)c2nnc(O)c3ccccc23)n(C[C@@H]2CCCO2)c1C 952961958 VIDLRCUNKCUCAG-HNNXBMFYSA-N 449.467 2.600 30 50 IFEA Cc1ccc(CC(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)c(Cl)n1 1875350647 VTTTXIMVGJGKFP-UHFFFAOYSA-N 428.695 2.725 30 50 IFEA N#Cc1cccc([C@H]2CN(C(=O)NCc3cccc(NC(=O)[C@H]4CCCO4)c3)CCO2)c1 761669227 IIZTZXKZLXASPI-FGZHOGPDSA-N 434.496 2.959 30 50 IFEA O=C1[C@H]2[C@H](C(=O)N1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O)[C@H]1C=C[C@H]2C12CC2 101844994 NTXWQPVPXPLLPV-SRIJDBCBSA-N 432.230 2.594 30 50 IFEA CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](OC(C)=O)C[C@]21C 253502211 NTDDKQGHIJOKSN-GMMOQORGSA-N 444.524 2.699 30 50 IFEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1 19638154 HINJDGKTYIISTG-GCKAQTDUSA-N 443.496 2.967 30 50 IFEA Cn1c(=O)c2c(nc(N/N=C\c3ccc(F)cc3)n2Cc2ccc(Cl)cc2)n(C)c1=O 71782594 FRCMWYDLQCAIOM-MYKKPKGFSA-N 440.866 2.721 30 50 IFEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)cc1 8779138 LYGVYAOSXBZOHF-NRFANRHFSA-N 440.496 2.977 30 50 IFEA CCO[C@@H]1O[C@H]([C@@H]2CCC(C)(C)C2)[C@@H](OS(C)(=O)=O)[C@@H]1NC(=O)c1ccccc1 25667716 VJNPFHBGYKJSRT-IHEQNBGGSA-N 425.547 2.718 30 50 IFEA Cc1ccnc(C)c1N=C(O)c1cc(O)nc2ccc(S(=O)(=O)N3CCOCC3)cc12 328595121 LKBVOQTYSGUFFS-UHFFFAOYSA-N 442.497 2.609 30 50 IFEA CCCn1cc(C(=O)N=[S@@](C)(=O)C2CCN(c3nc(C)c(C#N)cc3Cl)CC2)nn1 2332238906 PGWLOMTWCKKPIG-PMERELPUSA-N 449.968 2.824 30 50 IFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)cc1 9019693 JHSAVOGBOBCNPG-OAQYLSRUSA-N 440.471 2.745 30 50 IFEA CC(=O)OC[C@@H](OC(C)=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]21C 254521461 DCSFDYNORBQIEW-RMVUDIELSA-N 446.540 2.923 30 50 IFEA CCS(=O)(=O)N(C)C/C(O)=N/[C@@H](C)c1ccc(Br)cc1OCCCO 328592155 CVOBKSFBUOZIEM-LBPRGKRZSA-N 437.356 2.509 30 50 IFEA C#CCN1C(=O)[C@](O)(CC(=O)c2ccc(OC)c(OC)c2)c2cc(Br)ccc21 2488746 HJGXHTYVRYKSMB-NRFANRHFSA-N 444.281 2.907 30 50 IFEA CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C 253636665 OGDQCSZNJSAJKD-RCQTYPPPSA-N 436.520 2.691 30 50 IFEA C[C@H]1CN(c2nc(Sc3ccc(C#N)cn3)nc(N3C[C@H](C)O[C@H](C)C3)n2)C[C@@H](C)O1 1875391195 UDIKQDXWOJSBOH-GEEKYZPCSA-N 441.561 2.517 30 50 IFEA N#Cc1cc(C[C@H]2CCN([C@H]3CC(=O)N(Cc4ccc(C(=O)O)cc4)C3=O)C2)ccc1F 2325879649 CGUBFXIYRKJSRK-UTKZUKDTSA-N 435.455 2.588 30 50 IFEA COc1cc(OC)cc(C(=O)O/N=C(\N)c2ccc(I)cc2)c1 6603380 FVLSIZSIAOUVBB-UHFFFAOYSA-N 426.210 2.786 30 50 IFEA C/C(=C\c1ccccc1)[C@H](O)/C(=N\NC(N)=S)c1nc2ccc(Cl)cc2[nH]c1=O 5316323 IWVGCKICVMOARD-LXTJBUCFSA-N 427.917 2.578 30 50 IFEA C=CCN(c1ccc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1)S(C)(=O)=O 16217054 VSLCPKCOCZWMRC-UHFFFAOYSA-N 429.542 2.610 30 50 IFEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc2c(c1)OCO2 19633662 OJEZSJGIAHDCQD-UOXRKKOCSA-N 441.480 2.982 30 50 IFEA C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1sc2c(c1C(=O)OCC)CCCC2 2769730 YBRKXOMHAKLFOA-UHFFFAOYSA-N 448.570 2.859 30 50 IFEA COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)c2ccc(Cn3cnnn3)cc2)C1 1875247607 YGWVTUPFBOQKKI-IBGZPJMESA-N 432.484 2.533 30 50 IFEA C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 252383361 MXRYBCAFOQBVRU-VIVFDGCKSA-N 434.514 2.895 30 50 IFEA C=CCN(C(=O)c1cc(COc2ccc3c(c2)CCCC3)on1)[C@@H]1CCS(=O)(=O)C1 12593195 OXGWNASUXDOCHR-GOSISDBHSA-N 430.526 2.948 30 50 IFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1F 16731269 WXPZTBXGXQEWGS-IBGZPJMESA-N 443.431 2.882 30 50 IFEA N#CCC1(O)CN(c2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)C1 170601956 WDNFMQSJFAIFPC-UHFFFAOYSA-N 427.555 2.717 30 50 IFEA CC(C)N1CCC(N2CCN(Cc3ccc(C#CC(C)(C)O)s3)C[C@@H]2CCO)CC1 19223954 LAZBPLWNPOFVQD-NRFANRHFSA-N 433.662 2.612 30 50 IFEA C#CCN1C(=O)S/C(=C/c2cc(OC)c(OCC(=O)O)cc2Br)C1=O 2986689 FISILEGSNUKOCC-AWNIVKPZSA-N 426.244 2.591 30 50 IFEA COc1ccccc1NC(=O)C[C@@H]1S/C(=N\N=C(/C)c2ccc([N+](=O)[O-])cc2)NC1=O 12378855 SCWAYSPRNADKSB-FZJZADEZSA-N 441.469 2.944 30 50 IFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1C 13482956 UYDSZLJNLVFBAW-QMIHWGKISA-N 427.497 2.798 30 50 IFEA C=CCN1C(=O)/C(=C/c2c(NC[C@H]3CCCO3)nc3c(C)cccn3c2=O)SC1=S 1166264 KXRKXTBCIBJDFY-VQCBNXJZSA-N 442.566 2.981 30 50 IFEA C=CCOc1ccccc1[C@H]1CC(=O)Nc2c1c(C)nn2-c1ccc(N2CCOCC2)nn1 65364458 ADVPFYSWLHFKQO-GOSISDBHSA-N 446.511 2.846 30 50 IFEA N#Cc1cc(C[C@@H]2CCN([C@@H]3CC(=O)N(Cc4ccc(C(=O)O)cc4)C3=O)C2)ccc1F 2325879648 CGUBFXIYRKJSRK-LAUBAEHRSA-N 435.455 2.588 30 50 IFEA COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(=O)[nH]c(O)c32)cc(OC)c1OC 4142138 SRNHKDNMPLHNHG-OAHLLOKOSA-N 427.457 2.702 30 50 IFEA biogenic,in-vitro CN/C(=N\c1ccccc1OC)S[C@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O 18140570 MYOCWRMJHNNCNV-KRWDZBQOSA-N 427.482 2.754 30 50 IFEA CN1CCC(N(C)C(=O)CC[C@H]2CCCN(Cc3ccc(C#CCCO)cc3)C2)CC1 12431866 LXELPZMEGMMSRK-HSZRJFAPSA-N 425.617 2.965 30 50 IFEA CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(O)nc3=O)cc2Cl)nnc1O 34842512 FDBYIYFVSAHJLY-UHFFFAOYSA-N 435.227 2.923 30 50 IFEA investigational COc1cc(OC)c(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1Br 245309471 DLNHTZDDFLKBTB-DFCJJYPASA-N 431.286 2.853 30 50 IFEA C=CC[C@H](NC(=O)c1ccc(Cl)c(-c2cn([C@H]3CCCN(CC)C3=O)nn2)c1)C(=O)O 1875354099 QWMXAJZEICKVDE-WMZOPIPTSA-N 445.907 2.541 30 50 IFEA CCOc1nc(/N=C(\O)NS(=O)(=O)Oc2cccc(F)c2)nc(-c2ccccc2)n1 3624802 GLUPZYJXSOJFOK-UHFFFAOYSA-N 433.421 2.535 30 50 IFEA COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCN(C)C)cc1 20119902 VHCASVUWSDYUST-OAQYLSRUSA-N 440.496 2.852 30 50 IFEA CC1(C)C[C@H](C(=O)N=[S@@]2(=O)CCCN(c3ccc(C#N)cc3[N+](=O)[O-])CC2)CCO1 2332238767 KOOZXTWPAIGTBU-XHDOVSQSSA-N 434.518 2.876 30 50 IFEA COc1cc(/C=C2\S/C(=N\S(=O)(=O)c3ccc(C)cc3)NC2=O)cc(OC)c1OC 18143232 VCCHPWPXVHCICX-BOPFTXTBSA-N 448.522 2.970 30 50 IFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccccc1 22258226 YJDXTSYGNFMXME-QDUHJBTASA-N 446.528 2.973 30 50 IFEA